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 1mmv_1_B DATA FIRST_RESID 299 DATA SEQUENCE RFLKVKNWET DVVLTDTLHL KSTLETGCTE HICMGSIMLP XXXXXXXXXX DATA SEQUENCE RTKDQLFPLA KEFLDQYYSS IKRFGSKAHM DRLEEVNKEI ESTSTYQLKD DATA SEQUENCE TELIYGAKHA WRNASRCVGR IQWSKLQVFD ARDCTTAHGM FNYICNHVKY DATA SEQUENCE ATNKGNLRSA ITIFPQRTDG KHDFRVWNSQ LIRYAGYKQP DGSTLGDPAN DATA SEQUENCE VQFTEICIQQ GWKAPRGRFD VLPLLLQANG NDPELFQIPP ELVLEVPIRH DATA SEQUENCE PKFDWFKDLG LKWYGLPAVS NMLLEIGGLE FSACPFSGWY MGTEIGVRDY DATA SEQUENCE CDNSRYNILE EVAKKMDLDM RKTSSLWKDQ ALVEINIAVL YSFQSDKVTI DATA SEQUENCE VDHHSATESF IKHMENEYRC RGGCPADWVW IVPPMSGSIT PVFHQEMLNY DATA SEQUENCE RLTPSFEYQP DPWNTHVWK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 299 R HA 0.000 nan 4.340 nan 0.000 0.208 299 R C 0.000 176.213 176.300 -0.146 0.000 0.893 299 R CA 0.000 56.063 56.100 -0.062 0.000 0.921 299 R CB 0.000 30.320 30.300 0.033 0.000 0.687 300 F N 4.250 124.255 119.950 0.093 0.000 2.422 300 F HA 0.568 5.098 4.527 0.004 0.000 0.333 300 F C 0.125 175.978 175.800 0.089 0.000 1.095 300 F CA -0.696 57.373 58.000 0.115 0.000 1.038 300 F CB 1.469 40.507 39.000 0.063 0.000 1.156 300 F HN 0.154 nan 8.300 nan 0.000 0.483 301 L N 3.862 125.224 121.223 0.231 0.000 2.381 301 L HA 0.458 4.800 4.340 0.004 0.000 0.274 301 L C -0.476 176.467 176.870 0.122 0.000 0.988 301 L CA -1.042 53.847 54.840 0.081 0.000 0.824 301 L CB 1.713 43.680 42.059 -0.154 0.000 1.263 301 L HN 0.438 nan 8.230 nan 0.000 0.410 302 K N 2.622 123.074 120.400 0.086 0.000 2.143 302 K HA 0.611 4.934 4.320 0.004 0.000 0.272 302 K C -0.805 175.820 176.600 0.042 0.000 1.001 302 K CA -0.583 55.739 56.287 0.059 0.000 0.915 302 K CB 2.651 35.164 32.500 0.021 0.000 1.047 302 K HN 0.223 nan 8.250 nan 0.000 0.458 303 V N 2.755 122.671 119.914 0.003 0.000 2.577 303 V HA 0.293 4.415 4.120 0.004 0.000 0.303 303 V C -0.431 175.610 176.094 -0.089 0.000 1.042 303 V CA -0.855 61.439 62.300 -0.011 0.000 0.872 303 V CB 2.091 33.912 31.823 -0.002 0.000 0.998 303 V HN 0.657 nan 8.190 nan 0.000 0.423 304 K N 4.182 124.535 120.400 -0.079 0.000 2.259 304 K HA 0.457 4.780 4.320 0.004 0.000 0.252 304 K C -0.637 175.881 176.600 -0.136 0.000 0.936 304 K CA -0.713 55.447 56.287 -0.211 0.000 0.810 304 K CB 1.504 33.730 32.500 -0.457 0.000 1.143 304 K HN 0.662 nan 8.250 nan 0.000 0.427 305 N N 4.298 122.918 118.700 -0.134 0.000 2.527 305 N HA 0.082 4.824 4.740 0.004 0.000 0.236 305 N C -0.371 175.149 175.510 0.016 0.000 0.999 305 N CA -0.359 52.719 53.050 0.046 0.000 0.935 305 N CB 0.378 38.895 38.487 0.051 0.000 1.132 305 N HN 0.651 nan 8.380 nan 0.000 0.511 306 W N 2.043 123.418 121.300 0.125 0.000 2.982 306 W HA 0.036 4.698 4.660 0.003 0.000 0.239 306 W C 1.805 178.378 176.519 0.090 0.000 1.303 306 W CA -0.029 57.384 57.345 0.114 0.000 1.448 306 W CB 0.200 29.748 29.460 0.147 0.000 1.133 306 W HN 0.646 nan 8.180 nan 0.000 0.698 307 E N -0.736 119.593 120.200 0.215 0.000 2.434 307 E HA -0.056 4.297 4.350 0.004 0.000 0.207 307 E C 1.835 178.449 176.600 0.024 0.000 0.929 307 E CA 1.341 57.776 56.400 0.058 0.000 1.001 307 E CB 0.337 29.985 29.700 -0.088 0.000 1.016 307 E HN 0.184 nan 8.360 nan 0.000 0.502 308 T N -3.201 111.366 114.554 0.022 0.000 2.975 308 T HA 0.143 4.495 4.350 0.004 0.000 0.261 308 T C 0.472 175.145 174.700 -0.044 0.000 0.984 308 T CA 0.273 62.367 62.100 -0.009 0.000 0.911 308 T CB 0.394 69.259 68.868 -0.005 0.000 1.127 308 T HN 0.014 nan 8.240 nan 0.000 0.514 309 D N 0.295 120.647 120.400 -0.081 0.000 2.978 309 D HA -0.126 4.517 4.640 0.004 0.000 0.205 309 D C -0.112 176.099 176.300 -0.148 0.000 1.093 309 D CA 0.550 54.460 54.000 -0.151 0.000 1.006 309 D CB -1.672 39.062 40.800 -0.110 0.000 1.116 309 D HN 0.431 nan 8.370 nan 0.000 0.419 310 V N 1.645 121.492 119.914 -0.112 0.000 2.485 310 V HA 0.100 4.223 4.120 0.004 0.000 0.287 310 V C 0.863 176.870 176.094 -0.145 0.000 1.022 310 V CA 0.124 62.359 62.300 -0.108 0.000 1.067 310 V CB 1.443 33.218 31.823 -0.081 0.000 0.967 310 V HN -0.071 nan 8.190 nan 0.000 0.479 311 V N 7.270 127.099 119.914 -0.142 0.000 2.483 311 V HA 0.544 4.666 4.120 0.004 0.000 0.295 311 V C -0.004 176.002 176.094 -0.147 0.000 1.035 311 V CA -0.539 61.669 62.300 -0.152 0.000 0.896 311 V CB 1.739 33.481 31.823 -0.135 0.000 0.986 311 V HN 0.623 nan 8.190 nan 0.000 0.447 312 L N 2.892 124.001 121.223 -0.191 0.000 2.323 312 L HA 0.703 5.045 4.340 0.004 0.000 0.265 312 L C -0.211 176.640 176.870 -0.033 0.000 1.012 312 L CA -0.500 54.208 54.840 -0.220 0.000 0.820 312 L CB 2.618 44.258 42.059 -0.699 0.000 1.334 312 L HN 0.535 nan 8.230 nan 0.000 0.427 313 T N -0.073 114.574 114.554 0.156 0.000 2.792 313 T HA 0.240 4.592 4.350 0.004 0.000 0.280 313 T C -0.960 173.998 174.700 0.430 0.000 0.990 313 T CA -0.465 61.799 62.100 0.272 0.000 0.960 313 T CB 1.546 70.556 68.868 0.237 0.000 0.939 313 T HN 0.441 nan 8.240 nan 0.000 0.439 314 D N 2.073 122.705 120.400 0.387 0.000 2.256 314 D HA 0.286 4.928 4.640 0.004 0.000 0.240 314 D C 0.715 177.158 176.300 0.238 0.000 1.062 314 D CA -0.399 53.767 54.000 0.277 0.000 0.832 314 D CB 1.697 42.664 40.800 0.277 0.000 1.135 314 D HN 0.632 nan 8.370 nan 0.000 0.484 315 T N 0.936 115.536 114.554 0.077 0.000 2.954 315 T HA 0.050 4.402 4.350 0.004 0.000 0.252 315 T C 2.064 176.611 174.700 -0.254 0.000 0.983 315 T CA -0.281 61.735 62.100 -0.140 0.000 0.941 315 T CB 0.018 68.763 68.868 -0.205 0.000 1.141 315 T HN 0.343 nan 8.240 nan 0.000 0.500 316 L N 2.462 123.604 121.223 -0.135 0.000 2.081 316 L HA -0.192 4.150 4.340 0.004 0.000 0.212 316 L C 3.006 179.666 176.870 -0.350 0.000 1.080 316 L CA 2.167 56.911 54.840 -0.160 0.000 0.754 316 L CB -0.512 41.533 42.059 -0.024 0.000 0.893 316 L HN 0.574 nan 8.230 nan 0.000 0.433 317 H N -0.553 118.116 119.070 -0.669 0.000 2.518 317 H HA -0.180 4.379 4.556 0.004 0.000 0.292 317 H C 1.932 176.917 175.328 -0.571 0.000 1.068 317 H CA 1.002 56.334 56.048 -1.193 0.000 1.275 317 H CB -0.742 28.339 29.762 -1.135 0.000 1.375 317 H HN 0.428 nan 8.280 nan 0.000 0.563 318 L N 0.360 121.024 121.223 -0.931 0.000 2.362 318 L HA -0.065 4.278 4.340 0.004 0.000 0.219 318 L C 1.909 178.565 176.870 -0.358 0.000 1.134 318 L CA 1.083 55.533 54.840 -0.650 0.000 0.807 318 L CB -0.140 41.570 42.059 -0.581 0.000 0.927 318 L HN 0.172 nan 8.230 nan 0.000 0.447 319 K N -0.212 120.007 120.400 -0.303 0.000 2.372 319 K HA 0.090 4.413 4.320 0.004 0.000 0.200 319 K C 0.657 177.190 176.600 -0.112 0.000 1.022 319 K CA -0.134 56.051 56.287 -0.170 0.000 1.125 319 K CB 0.409 32.833 32.500 -0.126 0.000 0.855 319 K HN 0.199 nan 8.250 nan 0.000 0.524 320 S N -0.032 115.579 115.700 -0.149 0.000 2.499 320 S HA 0.064 4.536 4.470 0.004 0.000 0.275 320 S C 0.836 175.417 174.600 -0.031 0.000 1.257 320 S CA -0.458 57.717 58.200 -0.042 0.000 1.050 320 S CB 1.663 64.843 63.200 -0.033 0.000 0.937 320 S HN 0.100 nan 8.310 nan 0.000 0.490 321 T N 3.315 117.870 114.554 0.001 0.000 3.038 321 T HA 0.284 4.637 4.350 0.004 0.000 0.244 321 T C 0.605 175.312 174.700 0.011 0.000 1.016 321 T CA -0.136 61.963 62.100 -0.002 0.000 1.098 321 T CB -0.450 68.418 68.868 0.001 0.000 0.954 321 T HN 0.614 nan 8.240 nan 0.000 0.469 322 L N 2.250 123.487 121.223 0.023 0.000 2.472 322 L HA 0.388 4.730 4.340 0.004 0.000 0.260 322 L C 0.653 177.543 176.870 0.034 0.000 1.209 322 L CA -0.529 54.326 54.840 0.025 0.000 0.817 322 L CB 0.375 42.449 42.059 0.024 0.000 1.106 322 L HN 0.293 nan 8.230 nan 0.000 0.479 323 E N -0.409 119.809 120.200 0.030 0.000 2.371 323 E HA 0.078 4.430 4.350 0.004 0.000 0.257 323 E C 0.408 177.034 176.600 0.042 0.000 1.134 323 E CA 0.296 56.715 56.400 0.033 0.000 0.919 323 E CB 0.953 30.669 29.700 0.027 0.000 1.025 323 E HN 0.749 nan 8.360 nan 0.000 0.438 324 T N -2.599 111.982 114.554 0.046 0.000 2.978 324 T HA 0.299 4.651 4.350 0.004 0.000 0.248 324 T C 1.283 176.009 174.700 0.044 0.000 1.018 324 T CA 0.387 62.518 62.100 0.051 0.000 1.026 324 T CB 0.537 69.443 68.868 0.063 0.000 1.032 324 T HN 0.730 nan 8.240 nan 0.000 0.485 325 G N 0.433 109.256 108.800 0.039 0.000 2.253 325 G HA2 -0.172 3.791 3.960 0.004 0.000 0.209 325 G HA3 -0.172 3.791 3.960 0.004 0.000 0.209 325 G C 0.198 175.120 174.900 0.035 0.000 0.997 325 G CA -0.263 44.859 45.100 0.037 0.000 0.640 325 G HN 0.742 nan 8.290 nan 0.000 0.496 326 C N 1.785 121.106 119.300 0.035 0.000 2.382 326 C HA 0.915 5.378 4.460 0.004 0.000 0.363 326 C C 0.958 175.961 174.990 0.021 0.000 1.213 326 C CA 0.459 59.495 59.018 0.030 0.000 2.363 326 C CB 0.976 28.733 27.740 0.029 0.000 2.397 326 C HN 0.921 nan 8.230 nan 0.000 0.573 327 T N -2.024 112.539 114.554 0.015 0.000 2.888 327 T HA 0.386 4.738 4.350 0.004 0.000 0.288 327 T C 0.321 174.988 174.700 -0.055 0.000 1.063 327 T CA -0.608 61.487 62.100 -0.007 0.000 1.010 327 T CB 1.065 69.948 68.868 0.026 0.000 1.214 327 T HN 0.669 nan 8.240 nan 0.000 0.533 328 E N -0.353 119.753 120.200 -0.156 0.000 2.472 328 E HA -0.093 4.259 4.350 0.004 0.000 0.200 328 E C 0.795 177.190 176.600 -0.342 0.000 1.046 328 E CA 0.664 56.904 56.400 -0.266 0.000 0.871 328 E CB -0.122 29.356 29.700 -0.370 0.000 0.806 328 E HN 0.534 nan 8.360 nan 0.000 0.533 329 H N -0.908 118.168 119.070 0.010 0.000 2.986 329 H HA 0.371 4.929 4.556 0.004 0.000 0.267 329 H C 0.141 175.473 175.328 0.008 0.000 1.072 329 H CA 0.083 56.136 56.048 0.008 0.000 1.202 329 H CB 1.360 31.127 29.762 0.008 0.000 1.535 329 H HN 0.061 nan 8.280 nan 0.000 0.522 330 I N 0.699 121.328 120.570 0.098 0.000 2.685 330 I HA 0.170 4.342 4.170 0.004 0.000 0.289 330 I C -1.237 174.904 176.117 0.039 0.000 1.292 330 I CA -0.696 60.643 61.300 0.064 0.000 1.050 330 I CB 1.766 39.805 38.000 0.066 0.000 1.301 330 I HN 0.034 nan 8.210 nan 0.000 0.425 331 C N 7.936 127.254 119.300 0.029 0.000 2.307 331 C HA 0.540 5.003 4.460 0.004 0.000 0.340 331 C C 0.772 175.780 174.990 0.030 0.000 1.275 331 C CA -0.470 58.563 59.018 0.024 0.000 1.811 331 C CB 0.322 28.068 27.740 0.011 0.000 2.372 331 C HN 0.833 nan 8.230 nan 0.000 0.531 332 M N 5.310 124.932 119.600 0.037 0.000 2.756 332 M HA 0.200 4.682 4.480 0.004 0.000 0.320 332 M C 1.740 178.074 176.300 0.057 0.000 1.245 332 M CA -0.004 55.323 55.300 0.044 0.000 0.972 332 M CB 0.078 32.704 32.600 0.043 0.000 1.327 332 M HN 1.011 nan 8.290 nan 0.000 0.505 333 G N 1.194 110.028 108.800 0.056 0.000 2.450 333 G HA2 -0.221 3.741 3.960 0.004 0.000 0.220 333 G HA3 -0.221 3.741 3.960 0.004 0.000 0.220 333 G C 1.487 176.458 174.900 0.119 0.000 1.130 333 G CA 1.505 46.652 45.100 0.079 0.000 0.760 333 G HN 0.590 nan 8.290 nan 0.000 0.557 334 S N -0.351 115.412 115.700 0.105 0.000 2.556 334 S HA 0.327 4.799 4.470 0.004 0.000 0.216 334 S C 0.765 175.443 174.600 0.131 0.000 0.970 334 S CA -0.586 57.694 58.200 0.132 0.000 0.912 334 S CB 0.099 63.355 63.200 0.095 0.000 0.790 334 S HN 0.035 nan 8.310 nan 0.000 0.504 335 I N 2.614 123.247 120.570 0.105 0.000 2.533 335 I HA 0.145 4.317 4.170 0.004 0.000 0.284 335 I C 1.545 177.730 176.117 0.114 0.000 1.109 335 I CA 0.053 61.406 61.300 0.088 0.000 1.412 335 I CB 0.280 38.315 38.000 0.059 0.000 1.396 335 I HN 0.361 nan 8.210 nan 0.000 0.543 336 M N 7.020 126.688 119.600 0.114 0.000 2.159 336 M HA -0.069 4.413 4.480 0.004 0.000 0.263 336 M C 0.353 176.655 176.300 0.004 0.000 1.063 336 M CA 1.804 57.186 55.300 0.137 0.000 1.110 336 M CB 0.246 32.915 32.600 0.116 0.000 1.374 336 M HN 0.568 nan 8.290 nan 0.000 0.411 337 L N -0.959 120.244 121.223 -0.033 0.000 2.490 337 L HA 0.542 4.884 4.340 0.004 0.000 0.261 337 L C -2.532 174.332 176.870 -0.011 0.000 1.232 337 L CA -1.535 53.262 54.840 -0.072 0.000 0.892 337 L CB -0.293 41.627 42.059 -0.231 0.000 1.085 337 L HN -0.049 nan 8.230 nan 0.000 0.491 350 T N 0.392 114.962 114.554 0.028 0.000 3.401 350 T HA 0.132 4.484 4.350 0.004 0.000 0.405 350 T C -0.496 174.232 174.700 0.047 0.000 1.688 350 T CA -0.686 61.433 62.100 0.031 0.000 1.143 350 T CB 2.085 70.969 68.868 0.027 0.000 1.526 350 T HN 0.200 nan 8.240 nan 0.000 0.472 351 K N 0.862 121.289 120.400 0.045 0.000 2.107 351 K HA -0.245 4.078 4.320 0.004 0.000 0.211 351 K C 1.755 178.396 176.600 0.068 0.000 1.049 351 K CA 2.003 58.324 56.287 0.056 0.000 0.927 351 K CB -0.058 32.462 32.500 0.033 0.000 0.714 351 K HN 0.579 nan 8.250 nan 0.000 0.452 352 D N 1.315 121.745 120.400 0.051 0.000 2.120 352 D HA -0.196 4.446 4.640 0.004 0.000 0.191 352 D C 1.905 178.250 176.300 0.075 0.000 0.994 352 D CA 1.696 55.728 54.000 0.054 0.000 0.838 352 D CB -0.075 40.746 40.800 0.036 0.000 0.976 352 D HN 0.287 nan 8.370 nan 0.000 0.447 353 Q N -0.075 119.762 119.800 0.062 0.000 2.488 353 Q HA -0.076 4.267 4.340 0.004 0.000 0.211 353 Q C 2.194 178.239 176.000 0.075 0.000 0.967 353 Q CA 0.311 56.151 55.803 0.061 0.000 0.926 353 Q CB -0.245 28.518 28.738 0.041 0.000 0.992 353 Q HN 0.326 nan 8.270 nan 0.000 0.506 354 L N 0.048 121.332 121.223 0.101 0.000 2.068 354 L HA 0.044 4.386 4.340 0.004 0.000 0.204 354 L C 2.096 179.048 176.870 0.138 0.000 1.076 354 L CA 1.320 56.236 54.840 0.126 0.000 0.753 354 L CB -0.799 41.352 42.059 0.153 0.000 0.910 354 L HN 0.097 nan 8.230 nan 0.000 0.439 355 F N 1.111 121.070 119.950 0.015 0.000 2.126 355 F HA -0.083 4.446 4.527 0.004 0.000 0.299 355 F C -0.616 175.183 175.800 -0.002 0.000 1.096 355 F CA 1.367 59.352 58.000 -0.024 0.000 1.255 355 F CB -1.506 37.471 39.000 -0.038 0.000 0.997 355 F HN 0.163 nan 8.300 nan 0.000 0.479 356 P HA -0.174 nan 4.420 nan 0.000 0.215 356 P C 2.029 179.280 177.300 -0.082 0.000 1.153 356 P CA 1.694 64.768 63.100 -0.044 0.000 0.853 356 P CB -0.102 31.624 31.700 0.042 0.000 0.788 357 L N -1.354 119.854 121.223 -0.024 0.000 2.093 357 L HA -0.138 4.204 4.340 0.004 0.000 0.208 357 L C 2.440 179.326 176.870 0.027 0.000 1.085 357 L CA 1.437 56.286 54.840 0.016 0.000 0.755 357 L CB -1.105 40.978 42.059 0.041 0.000 0.904 357 L HN -0.037 nan 8.230 nan 0.000 0.435 358 A N 0.363 123.141 122.820 -0.070 0.000 1.873 358 A HA -0.236 4.087 4.320 0.004 0.000 0.215 358 A C 2.400 179.880 177.584 -0.174 0.000 1.186 358 A CA 1.849 53.823 52.037 -0.106 0.000 0.616 358 A CB -0.419 18.317 19.000 -0.439 0.000 0.823 358 A HN 0.315 nan 8.150 nan 0.000 0.442 359 K N -0.068 120.052 120.400 -0.468 0.000 2.032 359 K HA -0.215 4.108 4.320 0.004 0.000 0.209 359 K C 1.909 178.461 176.600 -0.081 0.000 1.048 359 K CA 1.798 57.861 56.287 -0.372 0.000 0.927 359 K CB -0.241 31.960 32.500 -0.499 0.000 0.712 359 K HN 0.605 nan 8.250 nan 0.000 0.441 360 E N -0.247 119.936 120.200 -0.028 0.000 2.049 360 E HA -0.229 4.123 4.350 0.004 0.000 0.198 360 E C 1.883 178.551 176.600 0.114 0.000 1.007 360 E CA 1.639 58.071 56.400 0.052 0.000 0.809 360 E CB -0.282 29.451 29.700 0.056 0.000 0.749 360 E HN 0.337 nan 8.360 nan 0.000 0.450 361 F N 1.490 121.453 119.950 0.021 0.000 2.069 361 F HA -0.198 4.332 4.527 0.004 0.000 0.298 361 F C 1.969 177.831 175.800 0.104 0.000 1.113 361 F CA 1.424 59.469 58.000 0.074 0.000 1.214 361 F CB -0.374 38.679 39.000 0.089 0.000 0.978 361 F HN -0.080 nan 8.300 nan 0.000 0.474 362 L N -0.011 121.145 121.223 -0.111 0.000 2.131 362 L HA -0.224 4.118 4.340 0.004 0.000 0.210 362 L C 2.128 178.990 176.870 -0.014 0.000 1.092 362 L CA 1.382 56.166 54.840 -0.093 0.000 0.759 362 L CB -0.848 41.271 42.059 0.100 0.000 0.903 362 L HN 0.126 nan 8.230 nan 0.000 0.435 363 D N -0.330 120.105 120.400 0.058 0.000 2.117 363 D HA -0.176 4.467 4.640 0.004 0.000 0.198 363 D C 2.305 178.640 176.300 0.058 0.000 0.982 363 D CA 1.048 55.165 54.000 0.194 0.000 0.828 363 D CB -0.125 40.886 40.800 0.351 0.000 0.967 363 D HN 0.380 nan 8.370 nan 0.000 0.464 364 Q N -0.679 119.088 119.800 -0.055 0.000 2.050 364 Q HA -0.191 4.151 4.340 0.004 0.000 0.202 364 Q C 2.071 177.866 176.000 -0.342 0.000 0.980 364 Q CA 1.112 56.844 55.803 -0.118 0.000 0.840 364 Q CB -0.254 28.471 28.738 -0.021 0.000 0.898 364 Q HN 0.365 nan 8.270 nan 0.000 0.424 365 Y N 0.091 119.944 120.300 -0.746 0.000 2.114 365 Y HA -0.303 4.249 4.550 0.004 0.000 0.284 365 Y C 1.754 177.161 175.900 -0.822 0.000 1.143 365 Y CA 1.609 58.979 58.100 -1.217 0.000 1.135 365 Y CB -0.565 37.125 38.460 -1.283 0.000 0.980 365 Y HN 0.087 nan 8.280 nan 0.000 0.499 366 Y N -0.601 119.232 120.300 -0.779 0.000 2.274 366 Y HA -0.199 4.353 4.550 0.004 0.000 0.290 366 Y C 3.082 178.707 175.900 -0.458 0.000 1.145 366 Y CA 1.753 59.404 58.100 -0.748 0.000 1.203 366 Y CB -0.700 37.193 38.460 -0.945 0.000 0.984 366 Y HN 0.248 nan 8.280 nan 0.000 0.533 367 S N -0.551 115.049 115.700 -0.166 0.000 2.355 367 S HA -0.207 4.265 4.470 0.004 0.000 0.222 367 S C 2.411 176.895 174.600 -0.195 0.000 1.031 367 S CA 1.501 59.643 58.200 -0.097 0.000 0.993 367 S CB -0.717 62.398 63.200 -0.141 0.000 0.859 367 S HN 0.597 nan 8.310 nan 0.000 0.453 368 S N 2.320 117.842 115.700 -0.296 0.000 2.383 368 S HA -0.118 4.354 4.470 0.004 0.000 0.229 368 S C 1.794 176.250 174.600 -0.240 0.000 1.030 368 S CA 1.340 59.412 58.200 -0.214 0.000 1.002 368 S CB -1.097 61.999 63.200 -0.172 0.000 0.829 368 S HN 0.829 nan 8.310 nan 0.000 0.467 369 I N -2.223 118.087 120.570 -0.432 0.000 3.812 369 I HA 0.363 4.535 4.170 0.004 0.000 0.320 369 I C -0.051 175.941 176.117 -0.207 0.000 1.276 369 I CA -0.391 60.701 61.300 -0.347 0.000 1.164 369 I CB -0.632 37.042 38.000 -0.543 0.000 1.009 369 I HN 0.043 nan 8.210 nan 0.000 0.431 370 K N 2.146 122.453 120.400 -0.154 0.000 3.244 370 K HA -0.129 4.194 4.320 0.004 0.000 0.270 370 K C -0.158 176.426 176.600 -0.026 0.000 1.016 370 K CA 0.259 56.508 56.287 -0.064 0.000 0.754 370 K CB -0.998 31.474 32.500 -0.048 0.000 1.326 370 K HN 0.501 nan 8.250 nan 0.000 0.465 371 R N 0.185 120.683 120.500 -0.002 0.000 2.563 371 R HA 0.122 4.464 4.340 0.004 0.000 0.443 371 R C -0.314 176.072 176.300 0.143 0.000 0.956 371 R CA -0.397 55.749 56.100 0.077 0.000 1.141 371 R CB 0.061 30.424 30.300 0.106 0.000 1.553 371 R HN 0.205 nan 8.270 nan 0.000 0.577 372 F N 1.326 121.272 119.950 -0.007 0.000 2.538 372 F HA 0.280 4.809 4.527 0.004 0.000 0.371 372 F C 1.469 177.369 175.800 0.166 0.000 1.087 372 F CA 1.923 59.959 58.000 0.059 0.000 1.250 372 F CB 0.740 39.740 39.000 -0.001 0.000 1.110 372 F HN 0.522 nan 8.300 nan 0.000 0.570 373 G N 2.980 111.648 108.800 -0.220 0.000 2.234 373 G HA2 -0.313 3.650 3.960 0.004 0.000 0.260 373 G HA3 -0.313 3.650 3.960 0.004 0.000 0.260 373 G C 0.411 175.218 174.900 -0.155 0.000 0.987 373 G CA 0.338 45.263 45.100 -0.292 0.000 0.625 373 G HN 1.201 nan 8.290 nan 0.000 0.532 374 S N -0.150 115.520 115.700 -0.049 0.000 2.587 374 S HA 0.377 4.849 4.470 0.004 0.000 0.260 374 S C 1.405 175.947 174.600 -0.097 0.000 1.353 374 S CA 0.805 58.983 58.200 -0.037 0.000 0.995 374 S CB 1.472 64.689 63.200 0.029 0.000 0.912 374 S HN 0.536 nan 8.310 nan 0.000 0.568 375 K N 0.638 120.997 120.400 -0.068 0.000 2.057 375 K HA -0.103 4.219 4.320 0.004 0.000 0.207 375 K C 2.284 178.830 176.600 -0.090 0.000 1.049 375 K CA 1.221 57.458 56.287 -0.083 0.000 0.931 375 K CB -0.888 31.584 32.500 -0.047 0.000 0.714 375 K HN 0.770 nan 8.250 nan 0.000 0.440 376 A N 0.844 123.640 122.820 -0.040 0.000 1.940 376 A HA -0.227 4.095 4.320 0.004 0.000 0.219 376 A C 2.003 179.476 177.584 -0.186 0.000 1.176 376 A CA 1.893 53.928 52.037 -0.003 0.000 0.631 376 A CB -0.886 18.197 19.000 0.137 0.000 0.814 376 A HN 0.536 nan 8.150 nan 0.000 0.446 377 H N -0.393 118.335 119.070 -0.570 0.000 2.326 377 H HA -0.038 4.520 4.556 0.004 0.000 0.301 377 H C 1.894 176.822 175.328 -0.668 0.000 1.081 377 H CA 2.077 57.410 56.048 -1.192 0.000 1.334 377 H CB -0.261 28.952 29.762 -0.915 0.000 1.385 377 H HN 0.296 nan 8.280 nan 0.000 0.504 378 M N 0.398 119.721 119.600 -0.461 0.000 2.175 378 M HA -0.106 4.376 4.480 0.004 0.000 0.264 378 M C 1.611 177.779 176.300 -0.220 0.000 1.063 378 M CA 1.133 56.195 55.300 -0.395 0.000 1.119 378 M CB -0.655 31.760 32.600 -0.308 0.000 1.377 378 M HN 0.263 nan 8.290 nan 0.000 0.415 379 D N -0.152 120.153 120.400 -0.157 0.000 2.117 379 D HA -0.151 4.492 4.640 0.004 0.000 0.197 379 D C 2.085 178.355 176.300 -0.050 0.000 0.987 379 D CA 1.057 55.008 54.000 -0.081 0.000 0.829 379 D CB -0.279 40.493 40.800 -0.046 0.000 0.961 379 D HN 0.133 nan 8.370 nan 0.000 0.460 380 R N 0.952 121.418 120.500 -0.057 0.000 2.091 380 R HA -0.034 4.308 4.340 0.004 0.000 0.238 380 R C 2.333 178.642 176.300 0.015 0.000 1.136 380 R CA 0.949 57.060 56.100 0.019 0.000 0.959 380 R CB -0.885 29.467 30.300 0.086 0.000 0.856 380 R HN 0.198 nan 8.270 nan 0.000 0.437 381 L N 0.002 121.202 121.223 -0.037 0.000 2.046 381 L HA -0.135 4.208 4.340 0.004 0.000 0.208 381 L C 2.542 179.480 176.870 0.114 0.000 1.077 381 L CA 1.955 56.813 54.840 0.030 0.000 0.747 381 L CB -0.519 41.512 42.059 -0.046 0.000 0.896 381 L HN 0.401 nan 8.230 nan 0.000 0.432 382 E N 0.183 120.391 120.200 0.013 0.000 2.072 382 E HA -0.269 4.084 4.350 0.004 0.000 0.191 382 E C 2.088 178.688 176.600 -0.001 0.000 0.985 382 E CA 1.112 57.505 56.400 -0.013 0.000 0.801 382 E CB 0.094 29.765 29.700 -0.048 0.000 0.750 382 E HN 0.406 nan 8.360 nan 0.000 0.452 383 E N -0.097 120.111 120.200 0.013 0.000 2.051 383 E HA -0.184 4.169 4.350 0.004 0.000 0.192 383 E C 2.095 178.721 176.600 0.043 0.000 0.991 383 E CA 1.458 57.875 56.400 0.027 0.000 0.799 383 E CB 0.133 29.858 29.700 0.042 0.000 0.748 383 E HN 0.163 nan 8.360 nan 0.000 0.449 384 V N 1.516 121.462 119.914 0.053 0.000 2.295 384 V HA -0.263 3.860 4.120 0.004 0.000 0.246 384 V C 2.310 178.447 176.094 0.072 0.000 1.049 384 V CA 2.040 64.348 62.300 0.013 0.000 1.024 384 V CB -0.848 30.887 31.823 -0.147 0.000 0.648 384 V HN 0.366 nan 8.190 nan 0.000 0.447 385 N N 0.501 119.289 118.700 0.146 0.000 2.069 385 N HA -0.214 4.528 4.740 0.004 0.000 0.191 385 N C 1.784 177.220 175.510 -0.124 0.000 1.031 385 N CA 1.807 54.769 53.050 -0.148 0.000 0.852 385 N CB -0.209 37.948 38.487 -0.550 0.000 1.018 385 N HN 0.451 nan 8.380 nan 0.000 0.423 386 K N 0.158 120.514 120.400 -0.073 0.000 2.032 386 K HA -0.177 4.146 4.320 0.004 0.000 0.209 386 K C 2.030 178.625 176.600 -0.008 0.000 1.048 386 K CA 1.398 57.656 56.287 -0.049 0.000 0.927 386 K CB -0.214 32.269 32.500 -0.029 0.000 0.712 386 K HN 0.376 nan 8.250 nan 0.000 0.441 387 E N 0.929 121.147 120.200 0.029 0.000 2.051 387 E HA -0.184 4.168 4.350 0.004 0.000 0.192 387 E C 2.021 178.669 176.600 0.081 0.000 0.991 387 E CA 1.034 57.475 56.400 0.069 0.000 0.799 387 E CB 0.008 29.781 29.700 0.122 0.000 0.748 387 E HN 0.245 nan 8.360 nan 0.000 0.449 388 I N 0.612 121.236 120.570 0.089 0.000 2.179 388 I HA -0.248 3.925 4.170 0.004 0.000 0.242 388 I C 2.542 178.686 176.117 0.044 0.000 1.088 388 I CA 1.260 62.622 61.300 0.103 0.000 1.357 388 I CB -0.240 37.839 38.000 0.132 0.000 1.051 388 I HN 0.124 nan 8.210 nan 0.000 0.409 389 E N 0.621 120.818 120.200 -0.005 0.000 2.153 389 E HA -0.220 4.133 4.350 0.004 0.000 0.194 389 E C 2.218 178.814 176.600 -0.007 0.000 0.988 389 E CA 1.630 58.016 56.400 -0.024 0.000 0.811 389 E CB -0.096 29.565 29.700 -0.065 0.000 0.746 389 E HN 0.293 nan 8.360 nan 0.000 0.466 390 S N -1.597 114.104 115.700 0.002 0.000 2.395 390 S HA -0.060 4.413 4.470 0.004 0.000 0.225 390 S C 1.795 176.405 174.600 0.017 0.000 1.027 390 S CA 1.635 59.839 58.200 0.007 0.000 0.965 390 S CB -0.241 62.964 63.200 0.009 0.000 0.812 390 S HN 0.496 nan 8.310 nan 0.000 0.482 391 T N -3.502 111.071 114.554 0.031 0.000 3.043 391 T HA 0.405 4.758 4.350 0.004 0.000 0.272 391 T C 0.716 175.437 174.700 0.035 0.000 0.990 391 T CA 0.750 62.868 62.100 0.031 0.000 0.897 391 T CB 0.151 69.042 68.868 0.039 0.000 1.111 391 T HN 0.244 nan 8.240 nan 0.000 0.529 392 S N -0.473 115.255 115.700 0.046 0.000 2.691 392 S HA -0.159 4.314 4.470 0.004 0.000 0.262 392 S C 0.356 175.002 174.600 0.077 0.000 1.284 392 S CA 1.560 59.790 58.200 0.050 0.000 1.372 392 S CB -1.873 61.345 63.200 0.029 0.000 1.693 392 S HN 1.001 nan 8.310 nan 0.000 0.647 393 T N -0.789 113.824 114.554 0.099 0.000 2.598 393 T HA 0.725 5.077 4.350 0.004 0.000 0.289 393 T C -2.063 172.788 174.700 0.252 0.000 1.056 393 T CA 0.110 62.288 62.100 0.129 0.000 1.088 393 T CB 1.523 70.392 68.868 0.001 0.000 1.519 393 T HN 0.867 nan 8.240 nan 0.000 0.488 394 Y N -0.513 119.793 120.300 0.010 0.000 2.662 394 Y HA 0.697 5.249 4.550 0.004 0.000 0.334 394 Y C -1.630 174.284 175.900 0.024 0.000 1.185 394 Y CA -1.265 56.853 58.100 0.031 0.000 1.074 394 Y CB 0.757 39.256 38.460 0.066 0.000 1.330 394 Y HN 0.397 nan 8.280 nan 0.000 0.458 395 Q N 3.049 122.889 119.800 0.065 0.000 2.245 395 Q HA 0.517 4.859 4.340 0.004 0.000 0.256 395 Q C -0.814 175.239 176.000 0.088 0.000 0.942 395 Q CA -0.781 55.014 55.803 -0.012 0.000 0.896 395 Q CB 2.665 31.425 28.738 0.037 0.000 1.272 395 Q HN 0.830 nan 8.270 nan 0.000 0.442 396 L N 1.921 123.163 121.223 0.031 0.000 2.375 396 L HA 0.293 4.636 4.340 0.004 0.000 0.271 396 L C 0.793 177.704 176.870 0.067 0.000 1.107 396 L CA -0.602 54.302 54.840 0.106 0.000 0.806 396 L CB 0.508 42.608 42.059 0.068 0.000 1.146 396 L HN 0.229 nan 8.230 nan 0.000 0.447 397 K N 1.310 121.744 120.400 0.056 0.000 2.219 397 K HA 0.047 4.370 4.320 0.004 0.000 0.258 397 K C 0.259 176.842 176.600 -0.028 0.000 1.008 397 K CA -0.429 55.865 56.287 0.013 0.000 0.928 397 K CB 0.778 33.275 32.500 -0.005 0.000 0.983 397 K HN 0.473 nan 8.250 nan 0.000 0.484 398 D N 0.846 121.230 120.400 -0.026 0.000 2.133 398 D HA -0.177 4.465 4.640 0.004 0.000 0.195 398 D C 1.786 178.055 176.300 -0.052 0.000 0.997 398 D CA 2.249 56.224 54.000 -0.041 0.000 0.840 398 D CB -0.257 40.527 40.800 -0.027 0.000 0.947 398 D HN 0.752 nan 8.370 nan 0.000 0.452 399 T N -1.199 113.321 114.554 -0.057 0.000 2.788 399 T HA -0.149 4.203 4.350 0.004 0.000 0.268 399 T C 1.708 176.321 174.700 -0.145 0.000 1.044 399 T CA 1.187 63.255 62.100 -0.054 0.000 1.139 399 T CB -0.405 68.455 68.868 -0.013 0.000 0.867 399 T HN 0.265 nan 8.240 nan 0.000 0.454 400 E N 0.839 120.854 120.200 -0.309 0.000 2.152 400 E HA 0.040 4.392 4.350 0.004 0.000 0.192 400 E C 2.095 178.744 176.600 0.082 0.000 0.983 400 E CA 0.681 56.897 56.400 -0.307 0.000 0.818 400 E CB -0.275 29.304 29.700 -0.203 0.000 0.758 400 E HN 0.315 nan 8.360 nan 0.000 0.467 401 L N 1.202 122.415 121.223 -0.016 0.000 2.027 401 L HA -0.134 4.208 4.340 0.004 0.000 0.206 401 L C 2.086 178.925 176.870 -0.051 0.000 1.074 401 L CA 1.496 56.285 54.840 -0.086 0.000 0.745 401 L CB -0.197 41.768 42.059 -0.157 0.000 0.898 401 L HN 0.087 nan 8.230 nan 0.000 0.433 402 I N -1.666 118.898 120.570 -0.010 0.000 2.163 402 I HA -0.356 3.816 4.170 0.004 0.000 0.243 402 I C 2.409 178.610 176.117 0.139 0.000 1.085 402 I CA 1.784 63.098 61.300 0.024 0.000 1.347 402 I CB -0.544 37.470 38.000 0.023 0.000 1.044 402 I HN 0.349 nan 8.210 nan 0.000 0.408 403 Y N 1.785 122.153 120.300 0.115 0.000 2.128 403 Y HA -0.218 4.334 4.550 0.004 0.000 0.284 403 Y C 2.403 178.498 175.900 0.324 0.000 1.154 403 Y CA 1.706 59.966 58.100 0.266 0.000 1.149 403 Y CB -0.858 37.745 38.460 0.238 0.000 0.976 403 Y HN 0.089 nan 8.280 nan 0.000 0.505 404 G N -0.123 108.853 108.800 0.293 0.000 2.459 404 G HA2 -0.299 3.663 3.960 0.004 0.000 0.217 404 G HA3 -0.299 3.663 3.960 0.004 0.000 0.217 404 G C 1.841 176.704 174.900 -0.060 0.000 1.183 404 G CA 1.246 46.417 45.100 0.119 0.000 0.776 404 G HN 0.635 nan 8.290 nan 0.000 0.552 405 A N 0.796 123.570 122.820 -0.077 0.000 1.883 405 A HA -0.046 4.277 4.320 0.004 0.000 0.217 405 A C 2.319 179.935 177.584 0.053 0.000 1.186 405 A CA 2.082 54.068 52.037 -0.084 0.000 0.624 405 A CB -0.408 18.553 19.000 -0.066 0.000 0.822 405 A HN 0.388 nan 8.150 nan 0.000 0.444 406 K N -1.165 119.307 120.400 0.121 0.000 2.057 406 K HA -0.154 4.168 4.320 0.004 0.000 0.207 406 K C 1.979 178.637 176.600 0.096 0.000 1.049 406 K CA 1.520 57.950 56.287 0.237 0.000 0.931 406 K CB -0.367 32.296 32.500 0.272 0.000 0.714 406 K HN 0.654 nan 8.250 nan 0.000 0.440 407 H N -0.207 118.787 119.070 -0.126 0.000 2.462 407 H HA 0.014 4.572 4.556 0.004 0.000 0.292 407 H C 2.090 177.288 175.328 -0.217 0.000 1.049 407 H CA 0.998 56.863 56.048 -0.306 0.000 1.334 407 H CB 0.158 29.642 29.762 -0.464 0.000 1.404 407 H HN 0.253 nan 8.280 nan 0.000 0.544 408 A N 1.350 124.096 122.820 -0.123 0.000 1.902 408 A HA -0.200 4.123 4.320 0.004 0.000 0.217 408 A C 2.217 179.822 177.584 0.035 0.000 1.181 408 A CA 1.372 53.243 52.037 -0.276 0.000 0.623 408 A CB -0.925 17.552 19.000 -0.873 0.000 0.818 408 A HN 0.525 nan 8.150 nan 0.000 0.443 409 W N 0.935 122.237 121.300 0.003 0.000 2.355 409 W HA -0.128 4.535 4.660 0.004 0.000 0.309 409 W C 2.325 178.796 176.519 -0.079 0.000 1.206 409 W CA 1.561 58.933 57.345 0.046 0.000 1.284 409 W CB -0.733 28.742 29.460 0.025 0.000 1.145 409 W HN 0.364 nan 8.180 nan 0.000 0.502 410 R N 0.304 120.696 120.500 -0.180 0.000 2.127 410 R HA -0.182 4.161 4.340 0.004 0.000 0.238 410 R C 1.374 177.478 176.300 -0.327 0.000 1.134 410 R CA 1.763 57.513 56.100 -0.583 0.000 0.975 410 R CB -0.478 29.044 30.300 -1.297 0.000 0.865 410 R HN 0.108 nan 8.270 nan 0.000 0.447 411 N N 0.026 118.616 118.700 -0.183 0.000 2.336 411 N HA 0.043 4.785 4.740 0.004 0.000 0.189 411 N C -0.527 174.950 175.510 -0.054 0.000 1.113 411 N CA 0.463 53.441 53.050 -0.120 0.000 0.858 411 N CB 0.842 39.271 38.487 -0.097 0.000 0.970 411 N HN 0.129 nan 8.380 nan 0.000 0.471 412 A N 1.148 123.984 122.820 0.026 0.000 2.545 412 A HA 0.172 4.494 4.320 0.004 0.000 0.297 412 A C 1.417 179.007 177.584 0.011 0.000 1.340 412 A CA -0.257 51.804 52.037 0.041 0.000 1.016 412 A CB -0.230 18.847 19.000 0.127 0.000 1.122 412 A HN 0.260 nan 8.150 nan 0.000 0.537 413 S N 2.574 118.244 115.700 -0.049 0.000 2.469 413 S HA -0.160 4.312 4.470 0.004 0.000 0.238 413 S C 1.396 175.976 174.600 -0.033 0.000 0.998 413 S CA 1.158 59.331 58.200 -0.045 0.000 0.957 413 S CB -0.210 62.929 63.200 -0.102 0.000 0.764 413 S HN 0.753 nan 8.310 nan 0.000 0.514 414 R N -0.480 119.975 120.500 -0.075 0.000 2.334 414 R HA 0.282 4.625 4.340 0.004 0.000 0.216 414 R C -0.002 176.320 176.300 0.037 0.000 0.905 414 R CA -0.058 56.014 56.100 -0.046 0.000 1.064 414 R CB -0.018 30.095 30.300 -0.311 0.000 1.046 414 R HN 0.412 nan 8.270 nan 0.000 0.508 415 C N 0.691 120.004 119.300 0.022 0.000 2.265 415 C HA 0.228 4.690 4.460 0.004 0.000 0.332 415 C C 1.836 176.808 174.990 -0.029 0.000 1.248 415 C CA -0.637 58.415 59.018 0.057 0.000 1.727 415 C CB 0.528 28.371 27.740 0.173 0.000 2.348 415 C HN 0.275 nan 8.230 nan 0.000 0.519 416 V N 5.961 125.801 119.914 -0.123 0.000 3.461 416 V HA 0.200 4.323 4.120 0.004 0.000 0.267 416 V C 1.774 177.908 176.094 0.067 0.000 1.186 416 V CA 2.098 64.222 62.300 -0.294 0.000 1.154 416 V CB -0.065 31.597 31.823 -0.267 0.000 0.802 416 V HN 1.069 nan 8.190 nan 0.000 0.474 417 G N -0.756 108.115 108.800 0.119 0.000 3.284 417 G HA2 0.045 4.007 3.960 0.004 0.000 0.236 417 G HA3 0.045 4.007 3.960 0.004 0.000 0.236 417 G C 1.234 176.212 174.900 0.129 0.000 1.158 417 G CA -0.338 44.848 45.100 0.143 0.000 0.774 417 G HN 0.423 nan 8.290 nan 0.000 0.545 418 R N -0.110 120.431 120.500 0.069 0.000 2.341 418 R HA 0.078 4.421 4.340 0.004 0.000 0.213 418 R C 1.961 177.788 176.300 -0.789 0.000 1.082 418 R CA 0.215 56.102 56.100 -0.356 0.000 1.017 418 R CB -0.197 30.000 30.300 -0.173 0.000 0.860 418 R HN 0.448 nan 8.270 nan 0.000 0.473 419 I N 0.839 121.047 120.570 -0.604 0.000 2.700 419 I HA -0.233 3.939 4.170 0.004 0.000 0.261 419 I C 1.205 177.135 176.117 -0.312 0.000 1.219 419 I CA 1.228 62.226 61.300 -0.504 0.000 1.463 419 I CB 0.171 38.113 38.000 -0.096 0.000 1.092 419 I HN 0.197 nan 8.210 nan 0.000 0.452 420 Q N 0.412 120.004 119.800 -0.346 0.000 2.360 420 Q HA -0.077 4.266 4.340 0.004 0.000 0.202 420 Q C 1.564 177.061 176.000 -0.839 0.000 0.915 420 Q CA 0.214 55.818 55.803 -0.332 0.000 0.943 420 Q CB -0.143 28.597 28.738 0.003 0.000 1.064 420 Q HN 0.775 nan 8.270 nan 0.000 0.511 421 W N 1.461 121.947 121.300 -1.356 0.000 2.305 421 W HA -0.245 4.417 4.660 0.004 0.000 0.308 421 W C 1.367 177.485 176.519 -0.668 0.000 1.226 421 W CA 1.659 58.044 57.345 -1.600 0.000 1.253 421 W CB -1.218 27.519 29.460 -1.205 0.000 1.146 421 W HN 0.161 nan 8.180 nan 0.000 0.507 422 S N 1.185 115.937 115.700 -1.579 0.000 2.447 422 S HA -0.072 4.401 4.470 0.004 0.000 0.233 422 S C 0.588 174.870 174.600 -0.530 0.000 1.006 422 S CA 0.680 58.096 58.200 -1.308 0.000 0.957 422 S CB -0.401 62.002 63.200 -1.328 0.000 0.773 422 S HN 0.080 nan 8.310 nan 0.000 0.507 423 K N 1.707 121.904 120.400 -0.338 0.000 2.244 423 K HA 0.610 4.932 4.320 0.004 0.000 0.263 423 K C -1.140 175.530 176.600 0.117 0.000 1.103 423 K CA -0.189 56.050 56.287 -0.080 0.000 0.966 423 K CB 0.983 33.480 32.500 -0.005 0.000 1.429 423 K HN 0.294 nan 8.250 nan 0.000 0.434 424 L N 1.629 122.903 121.223 0.085 0.000 2.470 424 L HA 0.361 4.703 4.340 0.004 0.000 0.268 424 L C -1.501 175.348 176.870 -0.035 0.000 0.964 424 L CA -0.599 54.321 54.840 0.134 0.000 0.839 424 L CB 2.129 44.345 42.059 0.261 0.000 1.276 424 L HN 0.389 nan 8.230 nan 0.000 0.403 425 Q N 3.377 123.108 119.800 -0.116 0.000 2.314 425 Q HA 0.546 4.889 4.340 0.004 0.000 0.257 425 Q C -1.575 174.072 176.000 -0.589 0.000 0.975 425 Q CA -0.159 55.406 55.803 -0.396 0.000 0.933 425 Q CB 1.192 29.622 28.738 -0.512 0.000 1.195 425 Q HN 0.540 nan 8.270 nan 0.000 0.426 426 V N 6.072 125.664 119.914 -0.536 0.000 2.383 426 V HA 0.397 4.519 4.120 0.004 0.000 0.275 426 V C -0.638 175.115 176.094 -0.568 0.000 1.036 426 V CA -0.482 61.553 62.300 -0.440 0.000 0.889 426 V CB 0.352 32.032 31.823 -0.238 0.000 0.985 426 V HN 0.639 nan 8.190 nan 0.000 0.459 427 F N 2.683 122.495 119.950 -0.229 0.000 2.361 427 F HA 0.357 4.886 4.527 0.004 0.000 0.364 427 F C 0.495 176.130 175.800 -0.276 0.000 1.117 427 F CA -1.107 56.759 58.000 -0.224 0.000 1.071 427 F CB 1.089 39.963 39.000 -0.209 0.000 1.188 427 F HN 0.425 nan 8.300 nan 0.000 0.464 428 D N 3.408 123.775 120.400 -0.055 0.000 2.374 428 D HA 0.298 4.941 4.640 0.004 0.000 0.240 428 D C 0.262 176.399 176.300 -0.272 0.000 1.229 428 D CA 0.184 54.084 54.000 -0.168 0.000 0.895 428 D CB 1.013 41.754 40.800 -0.097 0.000 1.046 428 D HN 0.611 nan 8.370 nan 0.000 0.498 429 A N 4.590 127.063 122.820 -0.578 0.000 2.610 429 A HA 0.148 4.471 4.320 0.004 0.000 0.286 429 A C 1.616 178.914 177.584 -0.476 0.000 1.306 429 A CA -0.386 51.051 52.037 -1.000 0.000 0.942 429 A CB -0.021 17.848 19.000 -1.885 0.000 1.112 429 A HN 0.521 nan 8.150 nan 0.000 0.527 430 R N 0.452 120.797 120.500 -0.258 0.000 2.316 430 R HA -0.070 4.272 4.340 0.004 0.000 0.202 430 R C 0.593 176.850 176.300 -0.071 0.000 1.029 430 R CA 1.163 57.178 56.100 -0.142 0.000 1.018 430 R CB 0.060 30.319 30.300 -0.069 0.000 0.888 430 R HN 0.665 nan 8.270 nan 0.000 0.471 431 D N -0.861 119.533 120.400 -0.010 0.000 2.339 431 D HA -0.052 4.591 4.640 0.004 0.000 0.217 431 D C 0.378 176.769 176.300 0.152 0.000 1.050 431 D CA -0.297 53.748 54.000 0.075 0.000 0.856 431 D CB -0.485 40.379 40.800 0.107 0.000 0.922 431 D HN -0.014 nan 8.370 nan 0.000 0.518 432 C N 1.431 120.831 119.300 0.167 0.000 2.662 432 C HA 0.416 4.878 4.460 0.004 0.000 0.420 432 C C 1.866 177.059 174.990 0.339 0.000 1.314 432 C CA 0.884 60.097 59.018 0.326 0.000 1.963 432 C CB -0.044 27.954 27.740 0.429 0.000 2.686 432 C HN 0.579 nan 8.230 nan 0.000 0.609 433 T N 0.352 115.134 114.554 0.380 0.000 2.969 433 T HA 0.258 4.611 4.350 0.004 0.000 0.258 433 T C 0.351 175.224 174.700 0.288 0.000 0.962 433 T CA 0.622 62.958 62.100 0.393 0.000 0.903 433 T CB -0.136 68.877 68.868 0.241 0.000 1.177 433 T HN 0.893 nan 8.240 nan 0.000 0.511 434 T N -1.711 112.992 114.554 0.248 0.000 2.887 434 T HA 0.813 5.166 4.350 0.004 0.000 0.292 434 T C 1.422 176.198 174.700 0.126 0.000 1.087 434 T CA -0.208 61.980 62.100 0.148 0.000 1.009 434 T CB 1.457 70.427 68.868 0.170 0.000 1.203 434 T HN 0.094 nan 8.240 nan 0.000 0.518 435 A N -0.065 122.812 122.820 0.095 0.000 1.930 435 A HA -0.015 4.307 4.320 0.004 0.000 0.217 435 A C 1.987 179.514 177.584 -0.096 0.000 1.175 435 A CA 1.696 53.763 52.037 0.050 0.000 0.627 435 A CB -1.422 17.692 19.000 0.189 0.000 0.815 435 A HN 0.994 nan 8.150 nan 0.000 0.443 436 H N -0.762 118.346 119.070 0.063 0.000 2.389 436 H HA 0.013 4.571 4.556 0.004 0.000 0.299 436 H C 2.350 177.663 175.328 -0.024 0.000 1.081 436 H CA 1.479 57.506 56.048 -0.035 0.000 1.345 436 H CB -0.213 29.642 29.762 0.156 0.000 1.393 436 H HN 0.481 nan 8.280 nan 0.000 0.520 437 G N -0.115 108.794 108.800 0.181 0.000 2.402 437 G HA2 -0.237 3.725 3.960 0.004 0.000 0.216 437 G HA3 -0.237 3.725 3.960 0.004 0.000 0.216 437 G C 1.599 176.646 174.900 0.247 0.000 1.162 437 G CA 0.818 46.037 45.100 0.199 0.000 0.777 437 G HN 0.289 nan 8.290 nan 0.000 0.539 438 M N -0.500 119.178 119.600 0.130 0.000 2.117 438 M HA 0.070 4.553 4.480 0.004 0.000 0.262 438 M C 2.278 178.606 176.300 0.046 0.000 1.065 438 M CA 1.126 56.444 55.300 0.030 0.000 1.114 438 M CB -0.355 32.035 32.600 -0.350 0.000 1.361 438 M HN 0.305 nan 8.290 nan 0.000 0.408 439 F N 1.252 120.984 119.950 -0.363 0.000 2.134 439 F HA -0.278 4.251 4.527 0.004 0.000 0.299 439 F C 2.070 177.761 175.800 -0.182 0.000 1.097 439 F CA 1.950 59.678 58.000 -0.454 0.000 1.264 439 F CB -0.240 38.126 39.000 -1.057 0.000 1.001 439 F HN 0.157 nan 8.300 nan 0.000 0.479 440 N N -0.545 118.008 118.700 -0.244 0.000 2.120 440 N HA -0.245 4.497 4.740 0.004 0.000 0.188 440 N C 1.808 177.150 175.510 -0.281 0.000 1.024 440 N CA 1.928 54.786 53.050 -0.321 0.000 0.852 440 N CB -0.662 37.714 38.487 -0.185 0.000 1.003 440 N HN 0.476 nan 8.380 nan 0.000 0.424 441 Y N 0.398 120.655 120.300 -0.071 0.000 2.165 441 Y HA -0.085 4.467 4.550 0.004 0.000 0.286 441 Y C 2.115 177.968 175.900 -0.079 0.000 1.155 441 Y CA 1.168 59.248 58.100 -0.033 0.000 1.164 441 Y CB -0.086 38.489 38.460 0.191 0.000 0.978 441 Y HN 0.123 nan 8.280 nan 0.000 0.513 442 I N -1.619 119.017 120.570 0.110 0.000 2.315 442 I HA -0.336 3.836 4.170 0.004 0.000 0.248 442 I C 2.236 178.264 176.117 -0.149 0.000 1.117 442 I CA 0.741 62.037 61.300 -0.007 0.000 1.404 442 I CB -0.470 37.523 38.000 -0.012 0.000 1.071 442 I HN 0.331 nan 8.210 nan 0.000 0.419 443 C N 0.778 119.879 119.300 -0.332 0.000 2.429 443 C HA -0.119 4.343 4.460 0.004 0.000 0.277 443 C C 2.610 177.494 174.990 -0.177 0.000 1.262 443 C CA 0.773 59.595 59.018 -0.326 0.000 1.733 443 C CB -1.342 26.081 27.740 -0.528 0.000 2.010 443 C HN 0.547 nan 8.230 nan 0.000 0.483 444 N N -0.106 118.476 118.700 -0.196 0.000 2.223 444 N HA -0.139 4.603 4.740 0.004 0.000 0.185 444 N C 1.457 176.877 175.510 -0.150 0.000 1.016 444 N CA 1.328 54.263 53.050 -0.192 0.000 0.863 444 N CB -0.758 37.548 38.487 -0.301 0.000 0.983 444 N HN 0.770 nan 8.380 nan 0.000 0.429 445 H N 0.084 119.007 119.070 -0.247 0.000 2.326 445 H HA 0.037 4.596 4.556 0.004 0.000 0.301 445 H C 1.825 177.182 175.328 0.050 0.000 1.081 445 H CA 1.100 57.072 56.048 -0.127 0.000 1.334 445 H CB 0.202 29.930 29.762 -0.057 0.000 1.385 445 H HN -0.114 nan 8.280 nan 0.000 0.504 446 V N 1.038 121.073 119.914 0.202 0.000 2.407 446 V HA -0.231 3.891 4.120 0.004 0.000 0.248 446 V C 2.468 178.635 176.094 0.121 0.000 1.055 446 V CA 2.179 64.559 62.300 0.133 0.000 1.049 446 V CB -0.454 31.368 31.823 -0.001 0.000 0.662 446 V HN 0.402 nan 8.190 nan 0.000 0.455 447 K N -0.924 119.523 120.400 0.078 0.000 2.031 447 K HA -0.208 4.114 4.320 0.004 0.000 0.205 447 K C 2.259 178.915 176.600 0.092 0.000 1.049 447 K CA 1.669 57.991 56.287 0.058 0.000 0.939 447 K CB -0.331 32.182 32.500 0.022 0.000 0.717 447 K HN 0.510 nan 8.250 nan 0.000 0.438 448 Y N 0.786 121.109 120.300 0.039 0.000 2.114 448 Y HA -0.210 4.342 4.550 0.004 0.000 0.284 448 Y C 1.965 177.939 175.900 0.124 0.000 1.143 448 Y CA 1.838 59.991 58.100 0.088 0.000 1.135 448 Y CB -0.478 38.067 38.460 0.142 0.000 0.980 448 Y HN 0.141 nan 8.280 nan 0.000 0.499 449 A N -0.595 122.364 122.820 0.232 0.000 1.902 449 A HA -0.168 4.154 4.320 0.004 0.000 0.217 449 A C 2.203 179.828 177.584 0.068 0.000 1.181 449 A CA 2.249 54.388 52.037 0.170 0.000 0.623 449 A CB -1.336 17.871 19.000 0.344 0.000 0.818 449 A HN 0.539 nan 8.150 nan 0.000 0.443 450 T N -0.492 114.107 114.554 0.075 0.000 2.674 450 T HA -0.132 4.220 4.350 0.004 0.000 0.265 450 T C 1.039 175.735 174.700 -0.007 0.000 1.039 450 T CA 1.134 63.267 62.100 0.054 0.000 1.150 450 T CB -0.526 68.376 68.868 0.056 0.000 0.864 450 T HN 0.750 nan 8.240 nan 0.000 0.427 451 N N 0.936 119.604 118.700 -0.053 0.000 2.727 451 N HA -0.253 4.490 4.740 0.004 0.000 0.249 451 N C -0.735 174.745 175.510 -0.049 0.000 1.048 451 N CA 0.369 53.367 53.050 -0.087 0.000 0.714 451 N CB -0.771 37.626 38.487 -0.151 0.000 0.959 451 N HN 0.476 nan 8.380 nan 0.000 0.544 452 K N -2.123 118.260 120.400 -0.027 0.000 3.016 452 K HA -0.273 4.049 4.320 0.004 0.000 0.262 452 K C 1.005 177.587 176.600 -0.029 0.000 1.043 452 K CA 0.914 57.187 56.287 -0.024 0.000 0.761 452 K CB -1.784 30.700 32.500 -0.027 0.000 1.230 452 K HN 0.858 nan 8.250 nan 0.000 0.485 453 G N 0.464 109.252 108.800 -0.019 0.000 2.259 453 G HA2 -0.318 3.644 3.960 0.004 0.000 0.217 453 G HA3 -0.318 3.644 3.960 0.004 0.000 0.217 453 G C -0.109 174.774 174.900 -0.029 0.000 1.001 453 G CA 0.097 45.184 45.100 -0.022 0.000 0.627 453 G HN 0.475 nan 8.290 nan 0.000 0.501 454 N N 1.533 120.204 118.700 -0.048 0.000 3.034 454 N HA 0.439 5.182 4.740 0.004 0.000 0.265 454 N C 0.654 176.128 175.510 -0.060 0.000 1.166 454 N CA -0.503 52.500 53.050 -0.078 0.000 1.081 454 N CB -0.189 38.250 38.487 -0.081 0.000 1.378 454 N HN 0.358 nan 8.380 nan 0.000 0.520 455 L N 2.220 123.434 121.223 -0.015 0.000 2.559 455 L HA 0.048 4.390 4.340 0.004 0.000 0.282 455 L C 0.572 177.549 176.870 0.180 0.000 1.232 455 L CA 0.535 55.442 54.840 0.111 0.000 0.885 455 L CB 0.138 42.359 42.059 0.271 0.000 1.131 455 L HN 0.359 nan 8.230 nan 0.000 0.498 456 R N 1.869 122.479 120.500 0.183 0.000 2.513 456 R HA 0.351 4.694 4.340 0.004 0.000 0.301 456 R C -0.707 175.758 176.300 0.275 0.000 0.968 456 R CA -0.656 55.575 56.100 0.219 0.000 0.872 456 R CB 2.021 32.309 30.300 -0.021 0.000 1.177 456 R HN 0.564 nan 8.270 nan 0.000 0.444 457 S N 1.527 117.393 115.700 0.277 0.000 2.549 457 S HA 0.454 4.926 4.470 0.004 0.000 0.283 457 S C -0.184 174.476 174.600 0.100 0.000 1.320 457 S CA -0.195 58.065 58.200 0.099 0.000 1.058 457 S CB 1.171 64.370 63.200 -0.002 0.000 0.882 457 S HN 0.713 nan 8.310 nan 0.000 0.498 458 A N 2.533 125.369 122.820 0.026 0.000 2.610 458 A HA 0.830 5.153 4.320 0.004 0.000 0.291 458 A C -1.316 176.232 177.584 -0.060 0.000 1.086 458 A CA -0.697 51.284 52.037 -0.094 0.000 0.677 458 A CB 1.181 20.111 19.000 -0.117 0.000 1.278 458 A HN 0.816 nan 8.150 nan 0.000 0.414 459 I N 0.240 120.761 120.570 -0.082 0.000 2.722 459 I HA 0.649 4.821 4.170 0.004 0.000 0.295 459 I C -1.214 174.965 176.117 0.103 0.000 1.161 459 I CA -0.106 61.276 61.300 0.137 0.000 1.032 459 I CB 2.406 40.468 38.000 0.103 0.000 1.244 459 I HN 0.601 nan 8.210 nan 0.000 0.421 460 T N 7.859 122.527 114.554 0.190 0.000 2.792 460 T HA 0.581 4.934 4.350 0.004 0.000 0.280 460 T C -0.406 174.097 174.700 -0.328 0.000 0.990 460 T CA -0.228 61.838 62.100 -0.056 0.000 0.960 460 T CB 0.981 69.835 68.868 -0.023 0.000 0.939 460 T HN 0.315 nan 8.240 nan 0.000 0.439 461 I N 4.109 124.395 120.570 -0.474 0.000 2.390 461 I HA 0.400 4.572 4.170 0.004 0.000 0.283 461 I C -0.507 175.290 176.117 -0.532 0.000 1.016 461 I CA -0.677 60.361 61.300 -0.437 0.000 1.151 461 I CB 0.671 38.404 38.000 -0.445 0.000 1.293 461 I HN 0.466 nan 8.210 nan 0.000 0.458 462 F N 6.469 126.339 119.950 -0.133 0.000 2.368 462 F HA 0.419 4.949 4.527 0.004 0.000 0.308 462 F C -1.835 173.825 175.800 -0.233 0.000 1.198 462 F CA -2.340 55.502 58.000 -0.263 0.000 1.130 462 F CB -0.249 38.626 39.000 -0.209 0.000 1.300 462 F HN 0.227 nan 8.300 nan 0.000 0.537 463 P HA -0.042 nan 4.420 nan 0.000 0.263 463 P C -0.878 176.336 177.300 -0.142 0.000 1.175 463 P CA 0.006 62.913 63.100 -0.322 0.000 0.761 463 P CB 0.168 31.470 31.700 -0.664 0.000 0.794 464 Q N 3.399 123.080 119.800 -0.200 0.000 2.492 464 Q HA 0.101 4.444 4.340 0.004 0.000 0.238 464 Q C 0.182 176.040 176.000 -0.236 0.000 1.045 464 Q CA -0.469 55.017 55.803 -0.528 0.000 0.934 464 Q CB 0.719 28.846 28.738 -1.018 0.000 1.276 464 Q HN 0.345 nan 8.270 nan 0.000 0.521 465 R N 0.194 120.558 120.500 -0.226 0.000 2.594 465 R HA 0.069 4.411 4.340 0.004 0.000 0.272 465 R C 0.136 176.387 176.300 -0.082 0.000 1.074 465 R CA 0.863 56.919 56.100 -0.075 0.000 1.105 465 R CB 0.626 30.886 30.300 -0.067 0.000 1.008 465 R HN 0.974 nan 8.270 nan 0.000 0.472 466 T N -0.977 113.574 114.554 -0.004 0.000 3.479 466 T HA 0.010 4.362 4.350 0.004 0.000 0.197 466 T C 0.911 175.618 174.700 0.012 0.000 0.912 466 T CA 0.181 62.272 62.100 -0.016 0.000 1.281 466 T CB -0.345 68.511 68.868 -0.021 0.000 1.588 466 T HN 0.711 nan 8.240 nan 0.000 0.389 467 D N 1.210 121.645 120.400 0.059 0.000 2.339 467 D HA 0.257 4.900 4.640 0.004 0.000 0.217 467 D C 1.615 177.964 176.300 0.082 0.000 1.050 467 D CA 0.716 54.759 54.000 0.073 0.000 0.856 467 D CB -0.427 40.434 40.800 0.102 0.000 0.922 467 D HN 0.980 nan 8.370 nan 0.000 0.518 468 G N 0.992 109.843 108.800 0.084 0.000 2.179 468 G HA2 -0.356 3.607 3.960 0.004 0.000 0.260 468 G HA3 -0.356 3.607 3.960 0.004 0.000 0.260 468 G C 0.956 175.890 174.900 0.056 0.000 0.977 468 G CA 0.544 45.677 45.100 0.056 0.000 0.641 468 G HN 0.483 nan 8.290 nan 0.000 0.533 469 K N -0.860 119.601 120.400 0.102 0.000 2.373 469 K HA 0.271 4.594 4.320 0.004 0.000 0.200 469 K C 0.722 177.185 176.600 -0.228 0.000 1.054 469 K CA 0.278 56.548 56.287 -0.028 0.000 1.065 469 K CB 0.446 32.931 32.500 -0.025 0.000 0.886 469 K HN 0.473 nan 8.250 nan 0.000 0.546 470 H N 0.400 119.489 119.070 0.033 0.000 2.510 470 H HA 0.180 4.739 4.556 0.004 0.000 0.266 470 H C -0.932 174.435 175.328 0.065 0.000 1.146 470 H CA -0.830 55.237 56.048 0.033 0.000 0.993 470 H CB 0.147 29.944 29.762 0.059 0.000 1.727 470 H HN 0.001 nan 8.280 nan 0.000 0.590 471 D N 0.436 120.912 120.400 0.127 0.000 2.449 471 D HA -0.025 4.618 4.640 0.004 0.000 0.236 471 D C -0.064 176.321 176.300 0.142 0.000 1.149 471 D CA 0.617 54.715 54.000 0.164 0.000 0.878 471 D CB 0.505 41.360 40.800 0.092 0.000 1.198 471 D HN 0.094 nan 8.370 nan 0.000 0.446 472 F N 1.874 121.854 119.950 0.050 0.000 2.404 472 F HA 0.432 4.961 4.527 0.004 0.000 0.339 472 F C 0.867 176.691 175.800 0.040 0.000 1.105 472 F CA -0.348 57.667 58.000 0.026 0.000 1.087 472 F CB 0.964 39.980 39.000 0.028 0.000 1.143 472 F HN -0.127 nan 8.300 nan 0.000 0.491 473 R N 1.619 122.219 120.500 0.167 0.000 2.698 473 R HA 0.573 4.916 4.340 0.004 0.000 0.275 473 R C -1.769 174.667 176.300 0.228 0.000 1.001 473 R CA -0.978 55.228 56.100 0.176 0.000 0.896 473 R CB 2.085 32.463 30.300 0.131 0.000 1.218 473 R HN 0.357 nan 8.270 nan 0.000 0.462 474 V N 2.817 122.849 119.914 0.196 0.000 2.334 474 V HA 0.174 4.297 4.120 0.004 0.000 0.281 474 V C 0.239 176.496 176.094 0.270 0.000 1.016 474 V CA -0.516 61.901 62.300 0.195 0.000 0.832 474 V CB 1.216 33.094 31.823 0.092 0.000 0.999 474 V HN 0.733 nan 8.190 nan 0.000 0.439 475 W N 2.271 123.604 121.300 0.054 0.000 2.465 475 W HA 0.012 4.674 4.660 0.004 0.000 0.268 475 W C 1.006 177.497 176.519 -0.047 0.000 1.242 475 W CA -0.282 57.163 57.345 0.167 0.000 1.248 475 W CB -0.664 29.042 29.460 0.410 0.000 1.118 475 W HN 0.506 nan 8.180 nan 0.000 0.587 476 N N -0.057 118.602 118.700 -0.069 0.000 2.508 476 N HA 0.023 4.765 4.740 0.004 0.000 0.264 476 N C 1.342 176.647 175.510 -0.343 0.000 1.216 476 N CA 0.808 53.494 53.050 -0.608 0.000 0.943 476 N CB 0.843 39.117 38.487 -0.355 0.000 1.113 476 N HN -0.104 nan 8.380 nan 0.000 0.447 477 S N 0.867 116.345 115.700 -0.371 0.000 2.436 477 S HA -0.015 4.458 4.470 0.004 0.000 0.228 477 S C 0.321 174.809 174.600 -0.186 0.000 1.014 477 S CA 0.604 58.692 58.200 -0.186 0.000 0.950 477 S CB 0.097 63.239 63.200 -0.097 0.000 0.784 477 S HN 0.640 nan 8.310 nan 0.000 0.504 478 Q N -0.476 119.191 119.800 -0.222 0.000 2.359 478 Q HA 0.496 4.838 4.340 0.004 0.000 0.274 478 Q C 0.196 176.040 176.000 -0.261 0.000 1.074 478 Q CA -0.476 55.193 55.803 -0.224 0.000 0.810 478 Q CB 2.133 30.779 28.738 -0.154 0.000 1.342 478 Q HN 0.146 nan 8.270 nan 0.000 0.427 479 L N 1.007 122.074 121.223 -0.259 0.000 2.042 479 L HA -0.039 4.303 4.340 0.004 0.000 0.210 479 L C 0.609 177.314 176.870 -0.275 0.000 1.076 479 L CA 1.394 56.096 54.840 -0.230 0.000 0.749 479 L CB -0.088 41.832 42.059 -0.233 0.000 0.893 479 L HN 0.499 nan 8.230 nan 0.000 0.432 480 I N -0.367 119.955 120.570 -0.414 0.000 2.389 480 I HA 0.390 4.562 4.170 0.004 0.000 0.288 480 I C -0.181 175.332 176.117 -1.008 0.000 0.999 480 I CA -0.370 60.542 61.300 -0.648 0.000 1.129 480 I CB 1.745 39.313 38.000 -0.720 0.000 1.288 480 I HN 0.084 nan 8.210 nan 0.000 0.444 481 R N 4.202 124.225 120.500 -0.794 0.000 2.690 481 R HA 0.429 4.772 4.340 0.004 0.000 0.269 481 R C -1.779 174.261 176.300 -0.434 0.000 1.037 481 R CA -0.896 54.817 56.100 -0.645 0.000 0.877 481 R CB 2.398 32.544 30.300 -0.256 0.000 1.255 481 R HN 0.417 nan 8.270 nan 0.000 0.467 482 Y N 0.561 120.855 120.300 -0.010 0.000 2.299 482 Y HA 0.456 5.008 4.550 0.004 0.000 0.326 482 Y C 0.898 176.832 175.900 0.057 0.000 1.164 482 Y CA -0.574 57.570 58.100 0.074 0.000 1.234 482 Y CB 1.433 40.001 38.460 0.180 0.000 1.219 482 Y HN 0.603 nan 8.280 nan 0.000 0.497 483 A N 1.713 124.658 122.820 0.209 0.000 2.366 483 A HA 0.610 4.933 4.320 0.004 0.000 0.249 483 A C 0.390 177.844 177.584 -0.216 0.000 1.084 483 A CA 0.256 52.266 52.037 -0.046 0.000 0.794 483 A CB -0.120 18.861 19.000 -0.032 0.000 1.034 483 A HN 0.885 nan 8.150 nan 0.000 0.491 484 G N -0.341 108.213 108.800 -0.411 0.000 2.643 484 G HA2 0.590 4.553 3.960 0.004 0.000 0.305 484 G HA3 0.590 4.553 3.960 0.004 0.000 0.305 484 G C -1.488 173.142 174.900 -0.450 0.000 1.387 484 G CA -0.314 44.593 45.100 -0.322 0.000 0.982 484 G HN 0.550 nan 8.290 nan 0.000 0.501 485 Y N 0.673 120.989 120.300 0.026 0.000 2.373 485 Y HA 0.466 5.018 4.550 0.004 0.000 0.336 485 Y C 0.351 176.249 175.900 -0.004 0.000 0.979 485 Y CA -1.112 56.999 58.100 0.018 0.000 1.080 485 Y CB 2.454 40.923 38.460 0.015 0.000 1.190 485 Y HN 0.500 nan 8.280 nan 0.000 0.446 486 K N 3.555 124.035 120.400 0.134 0.000 2.297 486 K HA 0.237 4.559 4.320 0.004 0.000 0.286 486 K C -0.502 176.136 176.600 0.064 0.000 1.053 486 K CA -0.525 55.806 56.287 0.073 0.000 0.940 486 K CB 0.637 33.163 32.500 0.044 0.000 1.019 486 K HN 0.611 nan 8.250 nan 0.000 0.475 487 Q N 4.297 124.123 119.800 0.042 0.000 2.260 487 Q HA 0.151 4.493 4.340 0.004 0.000 0.242 487 Q C -1.679 174.327 176.000 0.011 0.000 0.932 487 Q CA -2.079 53.736 55.803 0.020 0.000 0.891 487 Q CB 1.012 29.756 28.738 0.010 0.000 1.222 487 Q HN 0.552 nan 8.270 nan 0.000 0.453 488 P HA -0.167 nan 4.420 nan 0.000 0.222 488 P C 0.359 177.659 177.300 0.000 0.000 1.147 488 P CA 1.240 64.340 63.100 -0.001 0.000 0.790 488 P CB 0.238 31.934 31.700 -0.007 0.000 0.780 489 D N -1.144 119.256 120.400 -0.001 0.000 2.363 489 D HA 0.053 4.695 4.640 0.004 0.000 0.226 489 D C 1.515 177.817 176.300 0.004 0.000 1.020 489 D CA 0.756 54.756 54.000 -0.000 0.000 0.892 489 D CB -0.859 39.940 40.800 -0.002 0.000 0.900 489 D HN 0.281 nan 8.370 nan 0.000 0.531 490 G N -0.165 108.639 108.800 0.007 0.000 2.217 490 G HA2 -0.291 3.671 3.960 0.004 0.000 0.246 490 G HA3 -0.291 3.671 3.960 0.004 0.000 0.246 490 G C 0.512 175.419 174.900 0.010 0.000 0.990 490 G CA 0.422 45.528 45.100 0.009 0.000 0.627 490 G HN 0.831 nan 8.290 nan 0.000 0.522 491 S N -0.447 115.259 115.700 0.009 0.000 2.655 491 S HA 0.734 5.206 4.470 0.004 0.000 0.265 491 S C -0.020 174.587 174.600 0.012 0.000 1.240 491 S CA 0.638 58.842 58.200 0.008 0.000 0.986 491 S CB 1.971 65.174 63.200 0.005 0.000 0.985 491 S HN 0.661 nan 8.310 nan 0.000 0.562 492 T N 1.289 115.845 114.554 0.003 0.000 2.861 492 T HA 0.529 4.881 4.350 0.004 0.000 0.287 492 T C -1.223 173.476 174.700 -0.002 0.000 1.003 492 T CA -0.515 61.588 62.100 0.005 0.000 0.977 492 T CB 1.223 70.078 68.868 -0.022 0.000 0.996 492 T HN 0.599 nan 8.240 nan 0.000 0.448 493 L N 3.483 124.740 121.223 0.056 0.000 2.296 493 L HA 0.766 5.108 4.340 0.004 0.000 0.286 493 L C 0.610 177.524 176.870 0.072 0.000 1.023 493 L CA 1.097 55.982 54.840 0.075 0.000 0.812 493 L CB 0.064 42.206 42.059 0.139 0.000 1.223 493 L HN 0.987 nan 8.230 nan 0.000 0.421 494 G N 3.984 112.732 108.800 -0.086 0.000 2.484 494 G HA2 -0.208 3.754 3.960 0.004 0.000 0.225 494 G HA3 -0.208 3.754 3.960 0.004 0.000 0.225 494 G C -0.846 173.751 174.900 -0.505 0.000 1.250 494 G CA -0.041 44.948 45.100 -0.184 0.000 0.926 494 G HN 0.800 nan 8.290 nan 0.000 0.581 495 D N 1.581 121.831 120.400 -0.250 0.000 2.347 495 D HA 0.542 5.185 4.640 0.004 0.000 0.235 495 D C -0.938 175.308 176.300 -0.090 0.000 1.149 495 D CA -1.902 51.977 54.000 -0.202 0.000 0.850 495 D CB 1.410 42.403 40.800 0.322 0.000 1.061 495 D HN -0.021 nan 8.370 nan 0.000 0.487 496 P HA -0.141 nan 4.420 nan 0.000 0.216 496 P C 0.988 178.307 177.300 0.031 0.000 1.150 496 P CA 1.289 64.367 63.100 -0.036 0.000 0.843 496 P CB 0.242 31.923 31.700 -0.033 0.000 0.787 497 A N -0.509 122.359 122.820 0.080 0.000 2.076 497 A HA -0.169 4.153 4.320 0.004 0.000 0.220 497 A C 1.605 179.260 177.584 0.119 0.000 1.160 497 A CA 1.575 53.682 52.037 0.117 0.000 0.653 497 A CB -0.938 18.163 19.000 0.168 0.000 0.801 497 A HN 0.194 nan 8.150 nan 0.000 0.455 498 N N -0.510 118.253 118.700 0.105 0.000 2.275 498 N HA 0.160 4.902 4.740 0.004 0.000 0.236 498 N C 1.049 176.596 175.510 0.062 0.000 1.154 498 N CA 0.179 53.298 53.050 0.115 0.000 0.866 498 N CB 0.699 39.265 38.487 0.132 0.000 1.093 498 N HN 0.205 nan 8.380 nan 0.000 0.515 499 V N 1.177 121.105 119.914 0.022 0.000 2.255 499 V HA -0.282 3.840 4.120 0.004 0.000 0.247 499 V C 2.661 178.740 176.094 -0.027 0.000 1.051 499 V CA 1.899 64.187 62.300 -0.019 0.000 1.018 499 V CB -0.400 31.422 31.823 -0.001 0.000 0.641 499 V HN 0.372 nan 8.190 nan 0.000 0.445 500 Q N -0.941 118.853 119.800 -0.010 0.000 2.096 500 Q HA -0.264 4.078 4.340 0.004 0.000 0.204 500 Q C 2.160 178.031 176.000 -0.215 0.000 0.982 500 Q CA 2.340 58.086 55.803 -0.095 0.000 0.850 500 Q CB -0.257 28.447 28.738 -0.057 0.000 0.901 500 Q HN 0.620 nan 8.270 nan 0.000 0.422 501 F N 0.842 120.620 119.950 -0.287 0.000 2.146 501 F HA -0.147 4.382 4.527 0.004 0.000 0.298 501 F C 2.106 177.793 175.800 -0.189 0.000 1.096 501 F CA 1.889 59.697 58.000 -0.321 0.000 1.275 501 F CB -0.591 38.326 39.000 -0.139 0.000 1.008 501 F HN 0.008 nan 8.300 nan 0.000 0.480 502 T N 0.415 114.859 114.554 -0.184 0.000 2.720 502 T HA -0.220 4.133 4.350 0.004 0.000 0.268 502 T C 1.726 176.337 174.700 -0.148 0.000 1.037 502 T CA 1.905 63.883 62.100 -0.204 0.000 1.144 502 T CB -0.355 68.420 68.868 -0.156 0.000 0.864 502 T HN 0.421 nan 8.240 nan 0.000 0.444 503 E N 0.510 120.629 120.200 -0.135 0.000 2.077 503 E HA -0.077 4.275 4.350 0.004 0.000 0.193 503 E C 2.196 178.705 176.600 -0.151 0.000 0.989 503 E CA 0.943 57.288 56.400 -0.092 0.000 0.800 503 E CB -0.291 29.355 29.700 -0.089 0.000 0.746 503 E HN 0.490 nan 8.360 nan 0.000 0.452 504 I N 0.800 121.204 120.570 -0.278 0.000 2.179 504 I HA -0.310 3.862 4.170 0.004 0.000 0.242 504 I C 2.496 178.460 176.117 -0.255 0.000 1.088 504 I CA 0.708 61.852 61.300 -0.260 0.000 1.357 504 I CB -0.324 37.495 38.000 -0.301 0.000 1.051 504 I HN 0.249 nan 8.210 nan 0.000 0.409 505 C N 0.847 119.895 119.300 -0.421 0.000 2.413 505 C HA -0.178 4.285 4.460 0.004 0.000 0.276 505 C C 2.737 177.739 174.990 0.019 0.000 1.236 505 C CA 0.703 59.539 59.018 -0.303 0.000 1.735 505 C CB -0.875 26.559 27.740 -0.510 0.000 2.031 505 C HN 0.430 nan 8.230 nan 0.000 0.474 506 I N 0.406 121.041 120.570 0.108 0.000 2.179 506 I HA -0.288 3.885 4.170 0.004 0.000 0.242 506 I C 2.797 178.923 176.117 0.015 0.000 1.088 506 I CA 1.820 63.197 61.300 0.129 0.000 1.357 506 I CB -0.691 37.376 38.000 0.111 0.000 1.051 506 I HN 0.486 nan 8.210 nan 0.000 0.409 507 Q N 0.524 120.302 119.800 -0.037 0.000 2.124 507 Q HA -0.247 4.095 4.340 0.004 0.000 0.202 507 Q C 1.993 177.947 176.000 -0.077 0.000 0.977 507 Q CA 1.299 57.060 55.803 -0.070 0.000 0.850 507 Q CB 0.094 28.773 28.738 -0.099 0.000 0.901 507 Q HN 0.450 nan 8.270 nan 0.000 0.429 508 Q N -1.182 118.574 119.800 -0.074 0.000 2.472 508 Q HA 0.045 4.388 4.340 0.004 0.000 0.208 508 Q C 1.040 177.007 176.000 -0.056 0.000 0.958 508 Q CA 1.093 56.850 55.803 -0.076 0.000 0.932 508 Q CB 0.929 29.608 28.738 -0.098 0.000 1.007 508 Q HN 0.632 nan 8.270 nan 0.000 0.508 509 G N -0.580 108.208 108.800 -0.020 0.000 2.227 509 G HA2 -0.193 3.769 3.960 0.004 0.000 0.168 509 G HA3 -0.193 3.769 3.960 0.004 0.000 0.168 509 G C -0.523 174.407 174.900 0.050 0.000 1.006 509 G CA -0.329 44.764 45.100 -0.011 0.000 0.684 509 G HN 0.265 nan 8.290 nan 0.000 0.489 510 W N 3.523 124.755 121.300 -0.113 0.000 2.251 510 W HA 0.582 5.244 4.660 0.004 0.000 0.327 510 W C 0.384 176.871 176.519 -0.053 0.000 1.361 510 W CA -0.319 56.973 57.345 -0.088 0.000 1.234 510 W CB 0.541 29.944 29.460 -0.094 0.000 1.212 510 W HN 0.025 nan 8.180 nan 0.000 0.557 511 K N 6.508 126.594 120.400 -0.523 0.000 2.206 511 K HA 0.434 4.756 4.320 0.004 0.000 0.268 511 K C 0.061 176.016 176.600 -1.075 0.000 1.111 511 K CA -0.415 55.527 56.287 -0.574 0.000 0.955 511 K CB 0.199 32.510 32.500 -0.316 0.000 1.406 511 K HN 0.485 nan 8.250 nan 0.000 0.427 512 A N 4.356 126.467 122.820 -1.181 0.000 2.491 512 A HA 0.142 4.464 4.320 0.004 0.000 0.261 512 A C -1.153 176.065 177.584 -0.611 0.000 1.101 512 A CA -1.019 50.237 52.037 -1.301 0.000 0.772 512 A CB -0.013 18.604 19.000 -0.639 0.000 1.043 512 A HN 0.507 nan 8.150 nan 0.000 0.501 513 P HA -0.067 nan 4.420 nan 0.000 0.242 513 P C -0.159 177.026 177.300 -0.192 0.000 1.197 513 P CA -0.032 62.952 63.100 -0.194 0.000 0.765 513 P CB -0.050 31.625 31.700 -0.041 0.000 0.936 514 R N -0.460 119.846 120.500 -0.323 0.000 3.158 514 R HA -0.126 4.217 4.340 0.004 0.000 0.244 514 R C 0.828 176.989 176.300 -0.231 0.000 0.900 514 R CA 0.333 56.035 56.100 -0.663 0.000 0.618 514 R CB -2.389 27.485 30.300 -0.710 0.000 1.061 514 R HN 0.365 nan 8.270 nan 0.000 0.471 515 G N -0.435 108.407 108.800 0.070 0.000 2.795 515 G HA2 0.378 4.341 3.960 0.004 0.000 0.267 515 G HA3 0.378 4.341 3.960 0.004 0.000 0.267 515 G C 0.222 175.231 174.900 0.181 0.000 1.362 515 G CA -0.569 44.599 45.100 0.113 0.000 1.048 515 G HN 0.247 nan 8.290 nan 0.000 0.547 516 R N -1.629 118.935 120.500 0.108 0.000 2.254 516 R HA 0.238 4.581 4.340 0.004 0.000 0.195 516 R C -0.246 175.798 176.300 -0.427 0.000 0.957 516 R CA 0.320 56.371 56.100 -0.082 0.000 1.024 516 R CB 0.038 30.293 30.300 -0.075 0.000 0.952 516 R HN 0.331 nan 8.270 nan 0.000 0.484 517 F N 1.177 121.157 119.950 0.051 0.000 2.566 517 F HA 0.277 4.807 4.527 0.004 0.000 0.347 517 F C -1.135 174.727 175.800 0.103 0.000 1.515 517 F CA -1.078 56.765 58.000 -0.261 0.000 1.103 517 F CB 0.959 39.618 39.000 -0.569 0.000 1.385 517 F HN -0.223 nan 8.300 nan 0.000 0.560 518 D N 1.721 122.378 120.400 0.428 0.000 2.313 518 D HA 0.202 4.844 4.640 0.004 0.000 0.239 518 D C 0.192 176.805 176.300 0.522 0.000 1.142 518 D CA -0.002 54.292 54.000 0.491 0.000 0.847 518 D CB 2.387 43.522 40.800 0.559 0.000 1.082 518 D HN -0.041 nan 8.370 nan 0.000 0.480 519 V N 3.751 123.916 119.914 0.419 0.000 2.485 519 V HA -0.018 4.104 4.120 0.004 0.000 0.287 519 V C 1.052 177.190 176.094 0.072 0.000 1.022 519 V CA -0.225 62.179 62.300 0.173 0.000 1.067 519 V CB 0.146 32.025 31.823 0.094 0.000 0.967 519 V HN 0.351 nan 8.190 nan 0.000 0.479 520 L N 8.408 129.575 121.223 -0.092 0.000 2.473 520 L HA 0.292 4.635 4.340 0.004 0.000 0.268 520 L C -1.684 174.994 176.870 -0.320 0.000 1.215 520 L CA -1.185 53.464 54.840 -0.319 0.000 0.823 520 L CB 0.574 42.539 42.059 -0.156 0.000 1.099 520 L HN 0.491 nan 8.230 nan 0.000 0.483 521 P HA 0.238 nan 4.420 nan 0.000 0.282 521 P C -1.088 176.139 177.300 -0.121 0.000 1.259 521 P CA -0.582 62.308 63.100 -0.350 0.000 0.826 521 P CB 1.076 32.400 31.700 -0.627 0.000 1.064 522 L N 1.697 122.935 121.223 0.024 0.000 2.349 522 L HA 0.335 4.678 4.340 0.004 0.000 0.275 522 L C 0.657 177.612 176.870 0.141 0.000 1.115 522 L CA -0.500 54.419 54.840 0.131 0.000 0.820 522 L CB 0.350 42.533 42.059 0.208 0.000 1.135 522 L HN 0.256 nan 8.230 nan 0.000 0.445 523 L N 5.482 126.819 121.223 0.190 0.000 2.318 523 L HA 0.506 4.849 4.340 0.004 0.000 0.277 523 L C -0.944 175.942 176.870 0.026 0.000 1.008 523 L CA -0.427 54.444 54.840 0.053 0.000 0.846 523 L CB 1.047 43.178 42.059 0.120 0.000 1.220 523 L HN 0.531 nan 8.230 nan 0.000 0.423 524 L N 4.465 125.691 121.223 0.005 0.000 2.341 524 L HA 0.504 4.846 4.340 0.004 0.000 0.278 524 L C -0.376 176.411 176.870 -0.137 0.000 1.005 524 L CA -0.461 54.373 54.840 -0.009 0.000 0.818 524 L CB 1.980 44.064 42.059 0.042 0.000 1.259 524 L HN 0.543 nan 8.230 nan 0.000 0.418 525 Q N 2.771 122.493 119.800 -0.130 0.000 2.348 525 Q HA 0.726 5.068 4.340 0.004 0.000 0.265 525 Q C -1.326 174.513 176.000 -0.268 0.000 0.998 525 Q CA -0.588 55.100 55.803 -0.191 0.000 0.831 525 Q CB 2.018 30.742 28.738 -0.024 0.000 1.251 525 Q HN 0.785 nan 8.270 nan 0.000 0.456 526 A N 4.236 126.819 122.820 -0.394 0.000 2.318 526 A HA 0.361 4.683 4.320 0.004 0.000 0.324 526 A C 0.104 177.135 177.584 -0.922 0.000 1.170 526 A CA -0.432 51.095 52.037 -0.849 0.000 0.810 526 A CB 0.702 19.429 19.000 -0.454 0.000 1.198 526 A HN 1.128 nan 8.150 nan 0.000 0.484 527 N N 1.049 118.757 118.700 -1.653 0.000 2.710 527 N HA -0.260 4.483 4.740 0.004 0.000 0.249 527 N C 1.024 176.394 175.510 -0.233 0.000 1.059 527 N CA 1.274 53.966 53.050 -0.597 0.000 0.720 527 N CB -0.636 37.725 38.487 -0.210 0.000 0.983 527 N HN 2.199 nan 8.380 nan 0.000 0.544 528 G N -1.329 107.328 108.800 -0.239 0.000 2.184 528 G HA2 -0.321 3.641 3.960 0.004 0.000 0.264 528 G HA3 -0.321 3.641 3.960 0.004 0.000 0.264 528 G C 0.176 175.028 174.900 -0.080 0.000 0.975 528 G CA 0.535 45.549 45.100 -0.144 0.000 0.642 528 G HN 0.592 nan 8.290 nan 0.000 0.536 529 N N 1.108 119.729 118.700 -0.133 0.000 2.381 529 N HA 0.311 5.054 4.740 0.004 0.000 0.254 529 N C -0.222 175.216 175.510 -0.120 0.000 1.264 529 N CA -0.301 52.701 53.050 -0.080 0.000 0.942 529 N CB 0.317 38.748 38.487 -0.092 0.000 1.190 529 N HN 0.150 nan 8.380 nan 0.000 0.495 530 D N 1.440 121.792 120.400 -0.080 0.000 2.455 530 D HA 0.116 4.758 4.640 0.004 0.000 0.241 530 D C -1.800 174.286 176.300 -0.358 0.000 1.138 530 D CA -0.564 53.300 54.000 -0.227 0.000 0.877 530 D CB 0.129 40.946 40.800 0.028 0.000 1.187 530 D HN 0.273 nan 8.370 nan 0.000 0.451 531 P HA 0.070 nan 4.420 nan 0.000 0.269 531 P C -0.590 176.479 177.300 -0.385 0.000 1.215 531 P CA -0.032 62.675 63.100 -0.653 0.000 0.780 531 P CB 1.079 31.946 31.700 -1.388 0.000 0.898 532 E N 0.697 120.723 120.200 -0.290 0.000 2.288 532 E HA 0.460 4.812 4.350 0.004 0.000 0.268 532 E C -0.554 175.772 176.600 -0.457 0.000 0.885 532 E CA -0.978 55.215 56.400 -0.345 0.000 0.767 532 E CB 1.707 31.206 29.700 -0.337 0.000 1.220 532 E HN 0.357 nan 8.360 nan 0.000 0.427 533 L N 2.406 123.261 121.223 -0.613 0.000 2.375 533 L HA 0.510 4.853 4.340 0.004 0.000 0.271 533 L C -0.867 175.418 176.870 -0.976 0.000 1.107 533 L CA -0.225 54.295 54.840 -0.534 0.000 0.806 533 L CB 0.331 42.195 42.059 -0.326 0.000 1.146 533 L HN 0.457 nan 8.230 nan 0.000 0.447 534 F N 0.393 120.172 119.950 -0.284 0.000 2.628 534 F HA 0.311 4.841 4.527 0.004 0.000 0.309 534 F C -0.250 175.396 175.800 -0.257 0.000 1.108 534 F CA -0.652 57.073 58.000 -0.459 0.000 0.971 534 F CB 1.761 40.269 39.000 -0.820 0.000 1.279 534 F HN 0.338 nan 8.300 nan 0.000 0.441 535 Q N 3.641 123.418 119.800 -0.039 0.000 2.290 535 Q HA 0.550 4.893 4.340 0.004 0.000 0.259 535 Q C -0.789 175.359 176.000 0.247 0.000 0.941 535 Q CA -0.584 55.275 55.803 0.093 0.000 0.912 535 Q CB 1.293 30.097 28.738 0.110 0.000 1.244 535 Q HN 0.717 nan 8.270 nan 0.000 0.441 536 I N 6.155 126.878 120.570 0.256 0.000 2.556 536 I HA 0.101 4.274 4.170 0.004 0.000 0.284 536 I C -1.950 174.288 176.117 0.201 0.000 1.114 536 I CA -1.911 59.554 61.300 0.275 0.000 1.418 536 I CB 0.615 38.688 38.000 0.121 0.000 1.394 536 I HN 0.463 nan 8.210 nan 0.000 0.552 537 P HA 0.016 nan 4.420 nan 0.000 0.258 537 P C -1.998 175.360 177.300 0.097 0.000 1.187 537 P CA -0.707 62.477 63.100 0.140 0.000 0.767 537 P CB 0.140 31.905 31.700 0.109 0.000 0.770 538 P HA -0.259 nan 4.420 nan 0.000 0.216 538 P C 1.415 178.753 177.300 0.064 0.000 1.154 538 P CA 1.475 64.626 63.100 0.084 0.000 0.865 538 P CB -0.221 31.532 31.700 0.088 0.000 0.789 539 E N -0.692 119.542 120.200 0.057 0.000 2.333 539 E HA -0.150 4.202 4.350 0.004 0.000 0.198 539 E C 1.400 178.021 176.600 0.034 0.000 1.007 539 E CA 1.082 57.507 56.400 0.042 0.000 0.845 539 E CB -0.903 28.819 29.700 0.037 0.000 0.766 539 E HN 0.241 nan 8.360 nan 0.000 0.507 540 L N 0.844 122.088 121.223 0.036 0.000 2.529 540 L HA 0.097 4.440 4.340 0.004 0.000 0.223 540 L C 0.539 177.425 176.870 0.027 0.000 1.113 540 L CA 0.326 55.181 54.840 0.024 0.000 0.861 540 L CB 0.598 42.664 42.059 0.011 0.000 1.012 540 L HN -0.120 nan 8.230 nan 0.000 0.461 541 V N 1.618 121.553 119.914 0.035 0.000 2.320 541 V HA 0.183 4.306 4.120 0.004 0.000 0.265 541 V C -0.020 176.104 176.094 0.050 0.000 1.048 541 V CA -0.700 61.621 62.300 0.035 0.000 0.865 541 V CB 1.009 32.853 31.823 0.035 0.000 1.043 541 V HN -0.010 nan 8.190 nan 0.000 0.474 542 L N 5.970 127.225 121.223 0.053 0.000 2.319 542 L HA 0.485 4.827 4.340 0.004 0.000 0.280 542 L C 0.130 177.034 176.870 0.057 0.000 1.099 542 L CA 0.771 55.635 54.840 0.040 0.000 0.828 542 L CB 0.548 42.624 42.059 0.028 0.000 1.150 542 L HN 0.670 nan 8.230 nan 0.000 0.442 543 E N 3.151 123.365 120.200 0.024 0.000 2.359 543 E HA 0.661 5.014 4.350 0.004 0.000 0.266 543 E C -1.546 175.004 176.600 -0.082 0.000 0.920 543 E CA -1.022 55.395 56.400 0.029 0.000 0.788 543 E CB 2.530 32.286 29.700 0.093 0.000 1.279 543 E HN 0.355 nan 8.360 nan 0.000 0.438 544 V N 2.315 122.158 119.914 -0.119 0.000 2.483 544 V HA 0.325 4.448 4.120 0.004 0.000 0.297 544 V C -2.522 173.537 176.094 -0.058 0.000 1.027 544 V CA -2.042 60.137 62.300 -0.201 0.000 0.855 544 V CB 1.565 33.045 31.823 -0.571 0.000 0.995 544 V HN 0.527 nan 8.190 nan 0.000 0.424 545 P HA 0.290 nan 4.420 nan 0.000 0.276 545 P C -0.698 176.639 177.300 0.062 0.000 1.235 545 P CA -0.203 62.895 63.100 -0.003 0.000 0.772 545 P CB 0.461 32.158 31.700 -0.006 0.000 0.871 546 I N 4.817 125.466 120.570 0.132 0.000 2.312 546 I HA 0.308 4.480 4.170 0.004 0.000 0.291 546 I C 0.997 177.298 176.117 0.306 0.000 1.031 546 I CA -0.283 61.161 61.300 0.240 0.000 1.293 546 I CB 0.050 38.276 38.000 0.375 0.000 1.403 546 I HN 0.425 nan 8.210 nan 0.000 0.484 547 R N 5.314 125.947 120.500 0.221 0.000 2.867 547 R HA 0.525 4.867 4.340 0.004 0.000 0.268 547 R C -1.098 175.227 176.300 0.041 0.000 1.014 547 R CA -0.697 55.541 56.100 0.231 0.000 0.946 547 R CB 2.095 32.511 30.300 0.194 0.000 1.208 547 R HN 0.554 nan 8.270 nan 0.000 0.477 548 H N 0.961 119.914 119.070 -0.195 0.000 2.472 548 H HA 0.326 4.884 4.556 0.004 0.000 0.338 548 H C -1.898 173.143 175.328 -0.478 0.000 1.133 548 H CA -1.972 53.793 56.048 -0.472 0.000 1.216 548 H CB 2.361 31.727 29.762 -0.659 0.000 1.497 548 H HN 0.257 nan 8.280 nan 0.000 0.500 549 P HA -0.053 nan 4.420 nan 0.000 0.218 549 P C 0.410 177.475 177.300 -0.391 0.000 1.149 549 P CA 1.587 64.075 63.100 -1.020 0.000 0.817 549 P CB 0.508 31.459 31.700 -1.249 0.000 0.785 550 K N -2.726 117.592 120.400 -0.136 0.000 2.435 550 K HA 0.190 4.513 4.320 0.004 0.000 0.199 550 K C 0.283 176.876 176.600 -0.012 0.000 1.153 550 K CA -0.073 56.138 56.287 -0.128 0.000 0.974 550 K CB 0.429 32.795 32.500 -0.224 0.000 0.997 550 K HN 0.105 nan 8.250 nan 0.000 0.547 551 F N 2.712 122.513 119.950 -0.249 0.000 2.334 551 F HA 0.097 4.626 4.527 0.004 0.000 0.365 551 F C 1.187 176.673 175.800 -0.523 0.000 1.124 551 F CA -0.682 56.935 58.000 -0.639 0.000 1.166 551 F CB 0.597 38.789 39.000 -1.346 0.000 1.355 551 F HN 0.077 nan 8.300 nan 0.000 0.532 552 D N 4.423 124.792 120.400 -0.050 0.000 2.350 552 D HA -0.146 4.497 4.640 0.004 0.000 0.216 552 D C 1.530 177.877 176.300 0.079 0.000 0.968 552 D CA 0.883 54.904 54.000 0.034 0.000 0.894 552 D CB 0.196 41.055 40.800 0.098 0.000 0.909 552 D HN 0.738 nan 8.370 nan 0.000 0.520 553 W N -0.683 120.718 121.300 0.169 0.000 3.003 553 W HA 0.033 4.695 4.660 0.004 0.000 0.257 553 W C 1.441 178.033 176.519 0.122 0.000 1.308 553 W CA -0.573 56.832 57.345 0.099 0.000 1.529 553 W CB -1.328 28.143 29.460 0.020 0.000 1.115 553 W HN -0.169 nan 8.180 nan 0.000 0.659 554 F N 3.896 123.626 119.950 -0.367 0.000 2.095 554 F HA -0.253 4.276 4.527 0.004 0.000 0.298 554 F C 2.775 178.592 175.800 0.029 0.000 1.104 554 F CA 3.357 61.219 58.000 -0.230 0.000 1.232 554 F CB -0.224 38.580 39.000 -0.326 0.000 0.987 554 F HN -0.159 nan 8.300 nan 0.000 0.475 555 K N -0.372 120.171 120.400 0.238 0.000 2.160 555 K HA -0.225 4.098 4.320 0.004 0.000 0.206 555 K C 1.221 177.881 176.600 0.100 0.000 1.047 555 K CA 2.044 58.436 56.287 0.176 0.000 0.930 555 K CB -0.747 31.839 32.500 0.143 0.000 0.720 555 K HN 0.241 nan 8.250 nan 0.000 0.450 556 D N 1.043 121.511 120.400 0.113 0.000 2.378 556 D HA -0.033 4.610 4.640 0.004 0.000 0.227 556 D C 1.638 177.970 176.300 0.054 0.000 1.012 556 D CA 0.554 54.609 54.000 0.093 0.000 0.905 556 D CB 0.087 40.963 40.800 0.126 0.000 0.895 556 D HN 0.316 nan 8.370 nan 0.000 0.532 557 L N -0.128 121.091 121.223 -0.007 0.000 2.478 557 L HA 0.032 4.374 4.340 0.004 0.000 0.223 557 L C 1.543 178.403 176.870 -0.016 0.000 1.140 557 L CA 0.501 55.298 54.840 -0.070 0.000 0.842 557 L CB -0.234 41.646 42.059 -0.299 0.000 0.953 557 L HN 0.102 nan 8.230 nan 0.000 0.452 558 G N 0.631 109.436 108.800 0.008 0.000 2.176 558 G HA2 -0.269 3.693 3.960 0.004 0.000 0.252 558 G HA3 -0.269 3.693 3.960 0.004 0.000 0.252 558 G C 0.092 174.989 174.900 -0.005 0.000 1.024 558 G CA -0.087 45.035 45.100 0.036 0.000 0.755 558 G HN 0.234 nan 8.290 nan 0.000 0.507 559 L N -0.464 120.720 121.223 -0.065 0.000 2.357 559 L HA 0.793 5.135 4.340 0.004 0.000 0.273 559 L C 0.646 177.397 176.870 -0.198 0.000 1.080 559 L CA -0.436 54.306 54.840 -0.164 0.000 0.803 559 L CB 1.574 43.538 42.059 -0.158 0.000 1.174 559 L HN 0.509 nan 8.230 nan 0.000 0.443 560 K N 0.972 121.146 120.400 -0.378 0.000 2.615 560 K HA 0.479 4.801 4.320 0.004 0.000 0.291 560 K C -2.083 174.594 176.600 0.128 0.000 1.017 560 K CA -1.070 55.127 56.287 -0.149 0.000 0.882 560 K CB 2.109 34.429 32.500 -0.300 0.000 1.522 560 K HN 0.601 nan 8.250 nan 0.000 0.412 561 W N 1.855 123.189 121.300 0.058 0.000 3.074 561 W HA 0.368 5.031 4.660 0.004 0.000 0.332 561 W C -1.297 175.346 176.519 0.206 0.000 1.253 561 W CA -0.854 56.614 57.345 0.206 0.000 1.180 561 W CB 1.672 31.124 29.460 -0.014 0.000 1.445 561 W HN 0.704 nan 8.180 nan 0.000 0.573 562 Y N 0.281 120.527 120.300 -0.090 0.000 2.301 562 Y HA 0.561 5.114 4.550 0.004 0.000 0.328 562 Y C 0.976 177.075 175.900 0.332 0.000 1.242 562 Y CA 0.113 58.219 58.100 0.009 0.000 1.323 562 Y CB 0.363 38.692 38.460 -0.219 0.000 1.266 562 Y HN 0.421 nan 8.280 nan 0.000 0.527 563 G N 1.455 110.476 108.800 0.368 0.000 2.683 563 G HA2 0.025 3.988 3.960 0.004 0.000 0.213 563 G HA3 0.025 3.988 3.960 0.004 0.000 0.213 563 G C -0.323 174.925 174.900 0.580 0.000 1.142 563 G CA -0.050 45.335 45.100 0.475 0.000 0.793 563 G HN 0.537 nan 8.290 nan 0.000 0.534 564 L N 2.826 124.352 121.223 0.505 0.000 2.272 564 L HA 0.467 4.810 4.340 0.004 0.000 0.284 564 L C -2.292 174.768 176.870 0.317 0.000 1.045 564 L CA -2.651 52.398 54.840 0.348 0.000 0.842 564 L CB 1.452 43.636 42.059 0.209 0.000 1.224 564 L HN -0.173 nan 8.230 nan 0.000 0.430 565 P HA 0.317 nan 4.420 nan 0.000 0.287 565 P C -1.332 175.890 177.300 -0.131 0.000 1.294 565 P CA -0.358 62.651 63.100 -0.152 0.000 0.776 565 P CB 1.500 32.686 31.700 -0.857 0.000 0.889 566 A N 4.369 127.102 122.820 -0.146 0.000 2.702 566 A HA 0.358 4.681 4.320 0.004 0.000 0.305 566 A C -0.305 177.035 177.584 -0.407 0.000 1.213 566 A CA -0.634 51.241 52.037 -0.270 0.000 0.745 566 A CB 0.557 19.413 19.000 -0.241 0.000 1.161 566 A HN 0.301 nan 8.150 nan 0.000 0.445 567 V N 2.779 122.301 119.914 -0.653 0.000 2.485 567 V HA 0.177 4.299 4.120 0.004 0.000 0.287 567 V C 1.272 176.906 176.094 -0.766 0.000 1.022 567 V CA 1.400 63.260 62.300 -0.733 0.000 1.067 567 V CB 0.932 32.185 31.823 -0.949 0.000 0.967 567 V HN 1.069 nan 8.190 nan 0.000 0.479 568 S N 1.861 117.316 115.700 -0.408 0.000 2.701 568 S HA 0.078 4.551 4.470 0.004 0.000 0.242 568 S C 0.751 175.276 174.600 -0.126 0.000 1.025 568 S CA -0.084 57.965 58.200 -0.252 0.000 1.016 568 S CB -0.110 62.984 63.200 -0.176 0.000 0.977 568 S HN 0.821 nan 8.310 nan 0.000 0.546 569 N N 0.996 119.620 118.700 -0.127 0.000 2.204 569 N HA 0.304 5.046 4.740 0.004 0.000 0.219 569 N C -0.029 175.481 175.510 0.000 0.000 1.151 569 N CA -0.336 52.679 53.050 -0.059 0.000 0.867 569 N CB -0.234 38.210 38.487 -0.073 0.000 1.043 569 N HN 0.372 nan 8.380 nan 0.000 0.516 570 M N 0.284 119.902 119.600 0.031 0.000 2.368 570 M HA 0.337 4.819 4.480 0.004 0.000 0.311 570 M C -0.726 175.685 176.300 0.185 0.000 1.168 570 M CA -1.075 54.293 55.300 0.114 0.000 1.044 570 M CB 1.592 34.291 32.600 0.165 0.000 1.506 570 M HN 0.010 nan 8.290 nan 0.000 0.475 571 L N 2.480 123.804 121.223 0.168 0.000 2.307 571 L HA 0.529 4.872 4.340 0.004 0.000 0.284 571 L C -1.366 175.603 176.870 0.166 0.000 1.023 571 L CA -0.606 54.326 54.840 0.153 0.000 0.810 571 L CB 1.304 43.405 42.059 0.070 0.000 1.231 571 L HN 0.581 nan 8.230 nan 0.000 0.423 572 L N 4.947 126.269 121.223 0.165 0.000 2.257 572 L HA 0.476 4.819 4.340 0.004 0.000 0.290 572 L C -0.382 176.495 176.870 0.012 0.000 1.044 572 L CA 0.236 55.053 54.840 -0.039 0.000 0.810 572 L CB 0.911 42.944 42.059 -0.043 0.000 1.193 572 L HN 0.775 nan 8.230 nan 0.000 0.425 573 E N 5.974 126.102 120.200 -0.121 0.000 2.134 573 E HA 0.447 4.800 4.350 0.004 0.000 0.278 573 E C -1.349 175.164 176.600 -0.145 0.000 0.959 573 E CA -0.428 55.921 56.400 -0.084 0.000 0.783 573 E CB 0.888 30.534 29.700 -0.091 0.000 1.095 573 E HN 0.693 nan 8.360 nan 0.000 0.399 574 I N 3.399 123.893 120.570 -0.127 0.000 2.468 574 I HA 0.278 4.451 4.170 0.004 0.000 0.285 574 I C 0.687 176.539 176.117 -0.442 0.000 1.039 574 I CA -0.653 60.435 61.300 -0.354 0.000 1.074 574 I CB 1.951 39.732 38.000 -0.365 0.000 1.228 574 I HN 0.864 nan 8.210 nan 0.000 0.436 575 G N 4.285 112.774 108.800 -0.518 0.000 2.341 575 G HA2 -0.138 3.825 3.960 0.004 0.000 0.292 575 G HA3 -0.138 3.825 3.960 0.004 0.000 0.292 575 G C 1.031 175.947 174.900 0.027 0.000 1.021 575 G CA 0.799 45.795 45.100 -0.173 0.000 0.905 575 G HN 1.504 nan 8.290 nan 0.000 0.508 576 G N -1.884 106.897 108.800 -0.032 0.000 2.253 576 G HA2 -0.257 3.705 3.960 0.004 0.000 0.251 576 G HA3 -0.257 3.705 3.960 0.004 0.000 0.251 576 G C 0.599 175.455 174.900 -0.074 0.000 0.998 576 G CA 0.496 45.593 45.100 -0.004 0.000 0.621 576 G HN 1.324 nan 8.290 nan 0.000 0.524 577 L N 1.036 122.162 121.223 -0.161 0.000 2.417 577 L HA 0.495 4.838 4.340 0.004 0.000 0.268 577 L C 0.358 177.030 176.870 -0.331 0.000 1.158 577 L CA -0.126 54.515 54.840 -0.331 0.000 0.819 577 L CB 0.759 42.520 42.059 -0.497 0.000 1.112 577 L HN 0.221 nan 8.230 nan 0.000 0.458 578 E N 2.944 122.884 120.200 -0.432 0.000 2.155 578 E HA 0.337 4.690 4.350 0.004 0.000 0.264 578 E C -1.454 174.887 176.600 -0.431 0.000 0.886 578 E CA -0.368 55.857 56.400 -0.293 0.000 0.752 578 E CB 1.413 31.020 29.700 -0.155 0.000 1.133 578 E HN 0.276 nan 8.360 nan 0.000 0.414 579 F N 1.989 121.902 119.950 -0.061 0.000 2.303 579 F HA 0.089 4.619 4.527 0.004 0.000 0.368 579 F C 1.563 177.387 175.800 0.040 0.000 1.105 579 F CA -0.482 57.505 58.000 -0.021 0.000 1.153 579 F CB 1.115 40.087 39.000 -0.047 0.000 1.362 579 F HN 0.419 nan 8.300 nan 0.000 0.511 580 S N 1.330 117.127 115.700 0.162 0.000 2.481 580 S HA 0.209 4.681 4.470 0.004 0.000 0.231 580 S C 0.830 175.545 174.600 0.193 0.000 0.996 580 S CA 0.287 58.574 58.200 0.146 0.000 0.942 580 S CB 0.051 63.310 63.200 0.099 0.000 0.768 580 S HN 0.486 nan 8.310 nan 0.000 0.520 581 A N 0.997 123.984 122.820 0.278 0.000 2.363 581 A HA 0.594 4.917 4.320 0.004 0.000 0.296 581 A C -0.055 177.762 177.584 0.388 0.000 1.237 581 A CA -0.651 51.587 52.037 0.334 0.000 0.773 581 A CB 0.236 19.473 19.000 0.394 0.000 1.153 581 A HN 0.990 nan 8.150 nan 0.000 0.473 582 C N 0.841 120.318 119.300 0.296 0.000 3.327 582 C HA 0.452 4.914 4.460 0.004 0.000 0.192 582 C C -2.675 172.454 174.990 0.232 0.000 1.603 582 C CA -1.851 57.316 59.018 0.249 0.000 1.222 582 C CB -0.337 27.581 27.740 0.296 0.000 1.981 582 C HN 0.579 nan 8.230 nan 0.000 0.563 583 P HA 0.223 nan 4.420 nan 0.000 0.262 583 P C -0.578 176.770 177.300 0.079 0.000 1.182 583 P CA 1.148 64.224 63.100 -0.040 0.000 0.761 583 P CB 0.341 31.999 31.700 -0.070 0.000 0.795 584 F N 0.000 119.908 119.950 -0.070 0.000 2.599 584 F HA 0.772 5.302 4.527 0.004 0.000 0.311 584 F C -0.634 175.101 175.800 -0.109 0.000 1.076 584 F CA -1.235 56.733 58.000 -0.052 0.000 0.937 584 F CB 1.571 40.408 39.000 -0.272 0.000 1.282 584 F HN 0.394 nan 8.300 nan 0.000 0.460 585 S N 0.154 115.968 115.700 0.191 0.000 2.588 585 S HA 0.967 5.440 4.470 0.004 0.000 0.275 585 S C -0.686 173.890 174.600 -0.040 0.000 1.130 585 S CA -0.180 58.053 58.200 0.054 0.000 0.855 585 S CB 1.560 64.862 63.200 0.169 0.000 1.116 585 S HN 1.496 nan 8.310 nan 0.000 0.472 586 G N -0.136 108.596 108.800 -0.115 0.000 3.420 586 G HA2 0.715 4.677 3.960 0.004 0.000 0.183 586 G HA3 0.715 4.677 3.960 0.004 0.000 0.183 586 G C -1.541 173.385 174.900 0.044 0.000 1.315 586 G CA -0.147 44.813 45.100 -0.233 0.000 0.958 586 G HN 1.205 nan 8.290 nan 0.000 0.745 587 W N -1.584 119.705 121.300 -0.020 0.000 3.025 587 W HA 0.798 5.460 4.660 0.004 0.000 0.343 587 W C -1.773 174.733 176.519 -0.022 0.000 1.246 587 W CA -2.133 55.223 57.345 0.019 0.000 1.178 587 W CB 0.432 29.950 29.460 0.097 0.000 1.463 587 W HN 0.435 nan 8.180 nan 0.000 0.578 588 Y N 2.383 122.887 120.300 0.339 0.000 2.301 588 Y HA 0.402 4.954 4.550 0.004 0.000 0.325 588 Y C 0.825 176.785 175.900 0.099 0.000 1.203 588 Y CA -0.861 57.309 58.100 0.117 0.000 1.255 588 Y CB 1.538 39.965 38.460 -0.054 0.000 1.232 588 Y HN 0.392 nan 8.280 nan 0.000 0.501 589 M N 2.091 121.834 119.600 0.238 0.000 2.238 589 M HA 0.336 4.818 4.480 0.004 0.000 0.350 589 M C 1.111 177.405 176.300 -0.009 0.000 1.138 589 M CA -0.041 55.329 55.300 0.116 0.000 1.040 589 M CB 1.290 33.937 32.600 0.078 0.000 1.639 589 M HN 0.901 nan 8.290 nan 0.000 0.451 590 G N 1.379 110.130 108.800 -0.082 0.000 2.505 590 G HA2 -0.302 3.660 3.960 0.004 0.000 0.220 590 G HA3 -0.302 3.660 3.960 0.004 0.000 0.220 590 G C 1.161 175.912 174.900 -0.248 0.000 1.145 590 G CA 1.754 46.724 45.100 -0.215 0.000 0.761 590 G HN 0.885 nan 8.290 nan 0.000 0.571 591 T N -0.830 113.617 114.554 -0.178 0.000 2.929 591 T HA -0.024 4.328 4.350 0.004 0.000 0.271 591 T C 1.919 176.468 174.700 -0.252 0.000 1.085 591 T CA 1.599 63.556 62.100 -0.239 0.000 1.125 591 T CB -0.268 68.425 68.868 -0.293 0.000 0.874 591 T HN 0.549 nan 8.240 nan 0.000 0.494 592 E N 0.963 121.034 120.200 -0.214 0.000 2.077 592 E HA -0.045 4.308 4.350 0.004 0.000 0.193 592 E C 2.065 178.417 176.600 -0.413 0.000 0.989 592 E CA 1.403 57.690 56.400 -0.188 0.000 0.800 592 E CB -0.289 29.438 29.700 0.046 0.000 0.746 592 E HN 0.609 nan 8.360 nan 0.000 0.452 593 I N 0.306 120.463 120.570 -0.689 0.000 2.385 593 I HA -0.028 4.145 4.170 0.004 0.000 0.244 593 I C 2.628 178.206 176.117 -0.898 0.000 1.089 593 I CA 0.821 61.424 61.300 -1.162 0.000 1.410 593 I CB -0.554 36.562 38.000 -1.473 0.000 1.117 593 I HN 0.086 nan 8.210 nan 0.000 0.429 594 G N 0.808 109.285 108.800 -0.537 0.000 2.422 594 G HA2 -0.140 3.822 3.960 0.004 0.000 0.218 594 G HA3 -0.140 3.822 3.960 0.004 0.000 0.218 594 G C 1.592 176.429 174.900 -0.105 0.000 1.146 594 G CA 1.158 46.131 45.100 -0.210 0.000 0.769 594 G HN 0.225 nan 8.290 nan 0.000 0.547 595 V N 0.128 119.935 119.914 -0.178 0.000 2.484 595 V HA 0.078 4.200 4.120 0.004 0.000 0.236 595 V C 2.792 178.822 176.094 -0.108 0.000 1.062 595 V CA 0.932 63.156 62.300 -0.125 0.000 1.081 595 V CB -0.306 31.414 31.823 -0.171 0.000 0.751 595 V HN 0.114 nan 8.190 nan 0.000 0.484 596 R N 0.862 121.268 120.500 -0.158 0.000 2.056 596 R HA -0.057 4.286 4.340 0.004 0.000 0.227 596 R C 1.953 178.205 176.300 -0.080 0.000 1.149 596 R CA 1.622 57.653 56.100 -0.115 0.000 0.937 596 R CB -1.190 29.032 30.300 -0.129 0.000 0.835 596 R HN 0.476 nan 8.270 nan 0.000 0.430 597 D N 0.023 120.297 120.400 -0.209 0.000 2.178 597 D HA -0.142 4.500 4.640 0.004 0.000 0.201 597 D C 1.955 178.282 176.300 0.045 0.000 0.980 597 D CA 1.225 55.112 54.000 -0.189 0.000 0.842 597 D CB -0.199 40.148 40.800 -0.755 0.000 0.948 597 D HN 0.395 nan 8.370 nan 0.000 0.472 598 Y N -0.627 119.601 120.300 -0.120 0.000 2.389 598 Y HA 0.017 4.569 4.550 0.004 0.000 0.292 598 Y C 2.154 178.106 175.900 0.086 0.000 1.117 598 Y CA 0.138 58.245 58.100 0.011 0.000 1.195 598 Y CB 0.462 38.896 38.460 -0.043 0.000 1.076 598 Y HN -0.001 nan 8.280 nan 0.000 0.548 599 C N -0.631 118.784 119.300 0.191 0.000 3.070 599 C HA 0.158 4.621 4.460 0.004 0.000 0.280 599 C C 0.257 175.293 174.990 0.076 0.000 1.264 599 C CA -0.709 58.383 59.018 0.123 0.000 1.690 599 C CB -0.789 26.996 27.740 0.076 0.000 2.049 599 C HN 0.240 nan 8.230 nan 0.000 0.636 600 D N 1.913 122.353 120.400 0.066 0.000 2.472 600 D HA 0.015 4.657 4.640 0.004 0.000 0.237 600 D C 1.067 177.405 176.300 0.063 0.000 1.141 600 D CA 0.430 54.455 54.000 0.042 0.000 0.875 600 D CB 0.508 41.331 40.800 0.040 0.000 1.192 600 D HN 0.199 nan 8.370 nan 0.000 0.450 601 N N 0.325 119.051 118.700 0.043 0.000 2.223 601 N HA -0.109 4.633 4.740 0.004 0.000 0.185 601 N C 0.938 176.478 175.510 0.048 0.000 1.016 601 N CA 0.696 53.775 53.050 0.048 0.000 0.863 601 N CB 0.056 38.564 38.487 0.036 0.000 0.983 601 N HN 0.171 nan 8.380 nan 0.000 0.429 602 S N 0.351 116.078 115.700 0.045 0.000 2.631 602 S HA 0.186 4.658 4.470 0.004 0.000 0.217 602 S C 0.958 175.589 174.600 0.051 0.000 0.958 602 S CA 0.010 58.235 58.200 0.042 0.000 0.920 602 S CB 0.678 63.902 63.200 0.039 0.000 0.776 602 S HN 0.176 nan 8.310 nan 0.000 0.517 603 R N -0.208 120.340 120.500 0.079 0.000 3.006 603 R HA 0.382 4.724 4.340 0.004 0.000 0.150 603 R C 0.823 177.179 176.300 0.093 0.000 1.285 603 R CA -0.598 55.576 56.100 0.123 0.000 0.813 603 R CB -0.991 29.441 30.300 0.220 0.000 1.582 603 R HN 0.143 nan 8.270 nan 0.000 0.441 604 Y N 1.472 121.882 120.300 0.185 0.000 2.333 604 Y HA -0.142 4.410 4.550 0.004 0.000 0.290 604 Y C 0.695 176.666 175.900 0.119 0.000 1.144 604 Y CA 1.285 59.490 58.100 0.175 0.000 1.228 604 Y CB -0.358 38.273 38.460 0.285 0.000 0.985 604 Y HN 0.510 nan 8.280 nan 0.000 0.542 605 N N 0.367 119.208 118.700 0.236 0.000 2.667 605 N HA -0.221 4.521 4.740 0.004 0.000 0.263 605 N C 0.246 175.846 175.510 0.151 0.000 1.038 605 N CA 0.797 53.941 53.050 0.156 0.000 0.749 605 N CB -1.281 37.267 38.487 0.102 0.000 0.892 605 N HN 0.644 nan 8.380 nan 0.000 0.546 606 I N -2.676 117.990 120.570 0.160 0.000 3.883 606 I HA 0.124 4.297 4.170 0.004 0.000 0.326 606 I C 1.602 177.799 176.117 0.134 0.000 1.283 606 I CA -0.426 60.943 61.300 0.115 0.000 1.161 606 I CB -0.090 37.934 38.000 0.039 0.000 1.012 606 I HN 0.193 nan 8.210 nan 0.000 0.421 607 L N 1.288 122.608 121.223 0.162 0.000 2.021 607 L HA -0.214 4.129 4.340 0.004 0.000 0.215 607 L C 2.723 179.778 176.870 0.309 0.000 1.074 607 L CA 1.926 56.894 54.840 0.213 0.000 0.760 607 L CB -0.578 41.572 42.059 0.153 0.000 0.889 607 L HN 0.387 nan 8.230 nan 0.000 0.433 608 E N -0.245 120.125 120.200 0.284 0.000 2.023 608 E HA -0.313 4.040 4.350 0.004 0.000 0.196 608 E C 2.020 178.670 176.600 0.083 0.000 1.003 608 E CA 1.628 58.156 56.400 0.213 0.000 0.809 608 E CB -0.217 29.557 29.700 0.124 0.000 0.755 608 E HN 0.492 nan 8.360 nan 0.000 0.449 609 E N 0.906 121.139 120.200 0.055 0.000 2.097 609 E HA -0.212 4.140 4.350 0.004 0.000 0.196 609 E C 2.154 178.748 176.600 -0.009 0.000 1.000 609 E CA 1.577 57.974 56.400 -0.004 0.000 0.804 609 E CB 0.080 29.780 29.700 -0.001 0.000 0.740 609 E HN 0.030 nan 8.360 nan 0.000 0.454 610 V N 1.144 121.107 119.914 0.082 0.000 2.307 610 V HA -0.249 3.874 4.120 0.004 0.000 0.245 610 V C 2.511 178.687 176.094 0.137 0.000 1.045 610 V CA 1.726 64.132 62.300 0.178 0.000 1.024 610 V CB -0.901 31.098 31.823 0.293 0.000 0.651 610 V HN 0.493 nan 8.190 nan 0.000 0.449 611 A N 0.138 123.058 122.820 0.167 0.000 1.873 611 A HA -0.291 4.031 4.320 0.004 0.000 0.218 611 A C 2.276 179.818 177.584 -0.070 0.000 1.193 611 A CA 2.312 54.437 52.037 0.147 0.000 0.629 611 A CB -0.525 18.645 19.000 0.283 0.000 0.826 611 A HN 0.565 nan 8.150 nan 0.000 0.447 612 K N -0.356 119.956 120.400 -0.147 0.000 2.020 612 K HA -0.183 4.139 4.320 0.004 0.000 0.212 612 K C 2.026 178.427 176.600 -0.331 0.000 1.050 612 K CA 1.574 57.723 56.287 -0.229 0.000 0.929 612 K CB -0.235 32.141 32.500 -0.206 0.000 0.714 612 K HN 0.252 nan 8.250 nan 0.000 0.443 613 K N 0.662 120.774 120.400 -0.480 0.000 2.160 613 K HA -0.114 4.209 4.320 0.004 0.000 0.206 613 K C 1.938 177.994 176.600 -0.906 0.000 1.047 613 K CA 1.466 57.189 56.287 -0.940 0.000 0.930 613 K CB -0.226 31.255 32.500 -1.699 0.000 0.720 613 K HN 0.322 nan 8.250 nan 0.000 0.450 614 M N 0.272 119.569 119.600 -0.504 0.000 2.619 614 M HA -0.061 4.422 4.480 0.004 0.000 0.251 614 M C -0.317 175.862 176.300 -0.201 0.000 1.106 614 M CA 0.294 55.431 55.300 -0.273 0.000 1.086 614 M CB -0.376 32.213 32.600 -0.019 0.000 1.465 614 M HN 0.072 nan 8.290 nan 0.000 0.506 615 D N 1.786 122.050 120.400 -0.228 0.000 2.737 615 D HA -0.155 4.488 4.640 0.004 0.000 0.238 615 D C -1.019 175.218 176.300 -0.105 0.000 1.157 615 D CA 0.380 54.276 54.000 -0.173 0.000 0.694 615 D CB -0.732 39.970 40.800 -0.164 0.000 1.021 615 D HN 0.289 nan 8.370 nan 0.000 0.420 616 L N 0.303 121.474 121.223 -0.087 0.000 2.416 616 L HA 0.388 4.730 4.340 0.004 0.000 0.262 616 L C 0.941 177.753 176.870 -0.097 0.000 1.093 616 L CA -0.914 53.913 54.840 -0.021 0.000 0.801 616 L CB 0.769 42.889 42.059 0.102 0.000 1.191 616 L HN 0.070 nan 8.230 nan 0.000 0.459 617 D N 1.858 122.234 120.400 -0.041 0.000 2.416 617 D HA 0.121 4.763 4.640 0.004 0.000 0.240 617 D C 0.516 176.691 176.300 -0.208 0.000 1.250 617 D CA 0.201 54.149 54.000 -0.086 0.000 0.967 617 D CB 0.645 41.442 40.800 -0.005 0.000 1.059 617 D HN 0.361 nan 8.370 nan 0.000 0.512 618 M N 2.212 121.526 119.600 -0.478 0.000 2.563 618 M HA 0.107 4.590 4.480 0.004 0.000 0.231 618 M C 1.752 177.781 176.300 -0.451 0.000 1.136 618 M CA 0.025 54.739 55.300 -0.978 0.000 1.026 618 M CB 0.394 32.280 32.600 -1.190 0.000 1.597 618 M HN 0.159 nan 8.290 nan 0.000 0.495 619 R N 1.747 122.125 120.500 -0.205 0.000 2.075 619 R HA -0.036 4.307 4.340 0.004 0.000 0.232 619 R C 0.338 176.644 176.300 0.011 0.000 1.126 619 R CA 0.982 57.031 56.100 -0.084 0.000 0.963 619 R CB -0.019 30.247 30.300 -0.057 0.000 0.858 619 R HN 0.356 nan 8.270 nan 0.000 0.435 620 K N -0.341 120.104 120.400 0.074 0.000 2.443 620 K HA 0.235 4.557 4.320 0.004 0.000 0.252 620 K C 0.416 177.171 176.600 0.257 0.000 0.933 620 K CA -0.390 55.979 56.287 0.137 0.000 0.792 620 K CB 1.961 34.513 32.500 0.086 0.000 1.185 620 K HN -0.138 nan 8.250 nan 0.000 0.425 621 T N -1.369 113.333 114.554 0.247 0.000 2.778 621 T HA -0.244 4.109 4.350 0.004 0.000 0.269 621 T C 1.801 176.570 174.700 0.116 0.000 1.050 621 T CA 1.827 64.047 62.100 0.199 0.000 1.137 621 T CB -0.626 68.291 68.868 0.083 0.000 0.860 621 T HN 0.677 nan 8.240 nan 0.000 0.468 622 S N 1.979 117.740 115.700 0.102 0.000 2.537 622 S HA -0.091 4.382 4.470 0.004 0.000 0.240 622 S C 2.103 176.754 174.600 0.085 0.000 0.981 622 S CA 0.927 59.168 58.200 0.070 0.000 0.948 622 S CB -0.926 62.307 63.200 0.056 0.000 0.759 622 S HN 0.828 nan 8.310 nan 0.000 0.531 623 S N 1.588 117.375 115.700 0.144 0.000 2.496 623 S HA 0.232 4.705 4.470 0.004 0.000 0.224 623 S C 0.935 175.620 174.600 0.143 0.000 0.996 623 S CA 0.220 58.511 58.200 0.152 0.000 0.927 623 S CB -0.923 62.399 63.200 0.204 0.000 0.774 623 S HN 0.631 nan 8.310 nan 0.000 0.524 624 L N 1.033 122.316 121.223 0.100 0.000 3.608 624 L HA -0.159 4.183 4.340 0.004 0.000 0.422 624 L C 1.520 178.411 176.870 0.035 0.000 1.260 624 L CA 0.582 55.422 54.840 -0.001 0.000 0.889 624 L CB -2.430 39.637 42.059 0.012 0.000 1.821 624 L HN 0.728 nan 8.230 nan 0.000 0.884 625 W N -0.102 121.216 121.300 0.031 0.000 2.381 625 W HA -0.109 4.554 4.660 0.004 0.000 0.301 625 W C 1.737 178.285 176.519 0.048 0.000 1.205 625 W CA 1.283 58.650 57.345 0.037 0.000 1.285 625 W CB -0.715 28.759 29.460 0.024 0.000 1.133 625 W HN 0.250 nan 8.180 nan 0.000 0.521 626 K N 1.078 120.989 120.400 -0.815 0.000 2.063 626 K HA -0.188 4.134 4.320 0.004 0.000 0.208 626 K C 1.517 177.970 176.600 -0.245 0.000 1.048 626 K CA 2.508 58.355 56.287 -0.732 0.000 0.928 626 K CB -0.365 31.550 32.500 -0.975 0.000 0.713 626 K HN 0.075 nan 8.250 nan 0.000 0.442 627 D N 0.455 120.740 120.400 -0.191 0.000 2.117 627 D HA -0.142 4.501 4.640 0.004 0.000 0.198 627 D C 2.005 178.313 176.300 0.013 0.000 0.982 627 D CA 1.020 54.975 54.000 -0.074 0.000 0.828 627 D CB -0.007 40.756 40.800 -0.061 0.000 0.967 627 D HN 0.210 nan 8.370 nan 0.000 0.464 628 Q N 0.158 119.994 119.800 0.060 0.000 2.050 628 Q HA -0.080 4.263 4.340 0.004 0.000 0.202 628 Q C 2.315 178.420 176.000 0.175 0.000 0.980 628 Q CA 1.324 57.203 55.803 0.127 0.000 0.840 628 Q CB -0.189 28.646 28.738 0.162 0.000 0.898 628 Q HN 0.308 nan 8.270 nan 0.000 0.424 629 A N 0.822 123.762 122.820 0.200 0.000 1.972 629 A HA -0.170 4.152 4.320 0.004 0.000 0.219 629 A C 2.035 179.747 177.584 0.214 0.000 1.169 629 A CA 1.004 53.196 52.037 0.259 0.000 0.635 629 A CB -0.553 18.624 19.000 0.295 0.000 0.810 629 A HN 0.336 nan 8.150 nan 0.000 0.446 630 L N -0.053 121.243 121.223 0.122 0.000 2.046 630 L HA -0.125 4.217 4.340 0.004 0.000 0.208 630 L C 2.387 179.309 176.870 0.087 0.000 1.077 630 L CA 1.888 56.777 54.840 0.082 0.000 0.747 630 L CB -0.443 41.620 42.059 0.006 0.000 0.896 630 L HN 0.168 nan 8.230 nan 0.000 0.432 631 V N -0.352 119.617 119.914 0.091 0.000 2.295 631 V HA -0.222 3.901 4.120 0.004 0.000 0.246 631 V C 2.626 178.781 176.094 0.103 0.000 1.049 631 V CA 1.724 64.076 62.300 0.086 0.000 1.024 631 V CB -0.738 31.138 31.823 0.089 0.000 0.648 631 V HN 0.434 nan 8.190 nan 0.000 0.447 632 E N 0.149 120.455 120.200 0.176 0.000 2.085 632 E HA -0.189 4.164 4.350 0.004 0.000 0.194 632 E C 2.147 178.836 176.600 0.148 0.000 0.994 632 E CA 1.448 57.987 56.400 0.231 0.000 0.801 632 E CB -0.399 29.539 29.700 0.396 0.000 0.743 632 E HN 0.586 nan 8.360 nan 0.000 0.453 633 I N 1.229 121.925 120.570 0.210 0.000 2.179 633 I HA -0.301 3.871 4.170 0.004 0.000 0.242 633 I C 1.738 177.892 176.117 0.062 0.000 1.088 633 I CA 1.251 62.679 61.300 0.214 0.000 1.357 633 I CB -0.338 37.859 38.000 0.329 0.000 1.051 633 I HN 0.057 nan 8.210 nan 0.000 0.409 634 N N 0.670 119.392 118.700 0.038 0.000 2.309 634 N HA -0.059 4.683 4.740 0.004 0.000 0.182 634 N C 1.823 177.297 175.510 -0.060 0.000 1.018 634 N CA 0.912 53.949 53.050 -0.021 0.000 0.876 634 N CB -0.070 38.406 38.487 -0.018 0.000 0.972 634 N HN 0.313 nan 8.380 nan 0.000 0.434 635 I N 0.207 120.720 120.570 -0.094 0.000 2.353 635 I HA -0.187 3.985 4.170 0.004 0.000 0.248 635 I C 2.196 178.150 176.117 -0.272 0.000 1.119 635 I CA 0.608 61.794 61.300 -0.190 0.000 1.417 635 I CB -0.204 37.626 38.000 -0.283 0.000 1.078 635 I HN 0.164 nan 8.210 nan 0.000 0.421 636 A N 0.337 122.943 122.820 -0.357 0.000 1.902 636 A HA -0.143 4.179 4.320 0.004 0.000 0.217 636 A C 2.406 179.932 177.584 -0.097 0.000 1.181 636 A CA 1.555 53.356 52.037 -0.393 0.000 0.623 636 A CB -0.864 17.613 19.000 -0.872 0.000 0.818 636 A HN 0.229 nan 8.150 nan 0.000 0.443 637 V N 0.039 119.924 119.914 -0.049 0.000 2.261 637 V HA -0.254 3.868 4.120 0.004 0.000 0.246 637 V C 2.589 178.677 176.094 -0.010 0.000 1.047 637 V CA 2.014 64.315 62.300 0.001 0.000 1.015 637 V CB -0.760 30.974 31.823 -0.147 0.000 0.642 637 V HN 0.569 nan 8.190 nan 0.000 0.446 638 L N -1.327 119.858 121.223 -0.064 0.000 2.017 638 L HA -0.223 4.120 4.340 0.004 0.000 0.208 638 L C 2.507 179.405 176.870 0.046 0.000 1.073 638 L CA 2.104 56.922 54.840 -0.036 0.000 0.745 638 L CB -0.750 41.286 42.059 -0.039 0.000 0.894 638 L HN 0.417 nan 8.230 nan 0.000 0.432 639 Y N 0.647 120.889 120.300 -0.097 0.000 2.128 639 Y HA -0.293 4.259 4.550 0.004 0.000 0.284 639 Y C 2.762 178.643 175.900 -0.030 0.000 1.154 639 Y CA 1.767 59.804 58.100 -0.105 0.000 1.149 639 Y CB -0.347 37.981 38.460 -0.220 0.000 0.976 639 Y HN 0.087 nan 8.280 nan 0.000 0.505 640 S N 0.130 115.792 115.700 -0.064 0.000 2.356 640 S HA -0.168 4.304 4.470 0.004 0.000 0.223 640 S C 1.801 176.371 174.600 -0.049 0.000 1.032 640 S CA 1.491 59.632 58.200 -0.098 0.000 1.005 640 S CB -0.789 62.463 63.200 0.087 0.000 0.867 640 S HN 0.422 nan 8.310 nan 0.000 0.449 641 F N 2.110 121.988 119.950 -0.120 0.000 2.102 641 F HA -0.113 4.417 4.527 0.004 0.000 0.298 641 F C 2.685 178.414 175.800 -0.117 0.000 1.105 641 F CA 1.144 59.095 58.000 -0.083 0.000 1.239 641 F CB -0.818 38.157 39.000 -0.042 0.000 0.991 641 F HN 0.221 nan 8.300 nan 0.000 0.474 642 Q N -0.631 119.197 119.800 0.048 0.000 2.084 642 Q HA -0.173 4.169 4.340 0.004 0.000 0.202 642 Q C 2.337 178.257 176.000 -0.132 0.000 0.978 642 Q CA 1.902 57.678 55.803 -0.045 0.000 0.844 642 Q CB -0.498 28.209 28.738 -0.051 0.000 0.898 642 Q HN 0.271 nan 8.270 nan 0.000 0.426 643 S N 1.092 116.636 115.700 -0.260 0.000 2.382 643 S HA -0.121 4.351 4.470 0.004 0.000 0.228 643 S C 1.035 175.521 174.600 -0.189 0.000 1.027 643 S CA 1.265 59.288 58.200 -0.295 0.000 0.991 643 S CB -0.106 62.782 63.200 -0.520 0.000 0.823 643 S HN 0.319 nan 8.310 nan 0.000 0.469 644 D N 0.616 120.911 120.400 -0.175 0.000 2.340 644 D HA 0.134 4.776 4.640 0.004 0.000 0.220 644 D C 0.051 176.281 176.300 -0.117 0.000 1.039 644 D CA 0.161 54.073 54.000 -0.147 0.000 0.866 644 D CB -0.037 40.653 40.800 -0.185 0.000 0.913 644 D HN 0.305 nan 8.370 nan 0.000 0.523 645 K N -0.467 119.875 120.400 -0.098 0.000 3.125 645 K HA -0.131 4.191 4.320 0.004 0.000 0.268 645 K C -0.875 175.688 176.600 -0.063 0.000 1.078 645 K CA 0.075 56.318 56.287 -0.073 0.000 0.775 645 K CB -1.706 30.752 32.500 -0.070 0.000 1.253 645 K HN 0.017 nan 8.250 nan 0.000 0.486 646 V N 1.394 121.281 119.914 -0.045 0.000 2.384 646 V HA 0.132 4.255 4.120 0.004 0.000 0.287 646 V C 0.819 176.980 176.094 0.112 0.000 1.020 646 V CA -0.644 61.654 62.300 -0.003 0.000 0.850 646 V CB 1.832 33.580 31.823 -0.125 0.000 0.987 646 V HN 0.261 nan 8.190 nan 0.000 0.436 647 T N 6.418 120.991 114.554 0.033 0.000 2.923 647 T HA 0.337 4.690 4.350 0.004 0.000 0.304 647 T C -0.211 174.535 174.700 0.078 0.000 1.044 647 T CA 1.034 63.081 62.100 -0.088 0.000 1.141 647 T CB 0.051 68.714 68.868 -0.341 0.000 1.023 647 T HN 0.605 nan 8.240 nan 0.000 0.533 648 I N 1.923 122.471 120.570 -0.036 0.000 2.793 648 I HA 0.545 4.718 4.170 0.004 0.000 0.295 648 I C -1.721 174.408 176.117 0.021 0.000 1.610 648 I CA -0.843 60.493 61.300 0.061 0.000 0.986 648 I CB 1.680 39.671 38.000 -0.015 0.000 1.402 648 I HN 0.473 nan 8.210 nan 0.000 0.500 649 V N 4.818 124.801 119.914 0.114 0.000 2.789 649 V HA 0.524 4.646 4.120 0.004 0.000 0.311 649 V C -1.213 174.921 176.094 0.066 0.000 1.073 649 V CA -0.221 62.144 62.300 0.108 0.000 0.921 649 V CB 2.303 34.267 31.823 0.235 0.000 1.009 649 V HN 0.880 nan 8.190 nan 0.000 0.426 650 D N 3.527 123.942 120.400 0.025 0.000 2.354 650 D HA 0.229 4.872 4.640 0.004 0.000 0.247 650 D C 1.210 177.490 176.300 -0.033 0.000 1.138 650 D CA 0.041 54.031 54.000 -0.017 0.000 0.958 650 D CB 0.492 41.243 40.800 -0.083 0.000 1.144 650 D HN 0.735 nan 8.370 nan 0.000 0.458 651 H N -0.380 118.603 119.070 -0.145 0.000 2.491 651 H HA -0.116 4.443 4.556 0.004 0.000 0.290 651 H C 0.943 176.176 175.328 -0.158 0.000 1.050 651 H CA 1.156 57.097 56.048 -0.178 0.000 1.309 651 H CB -0.515 29.089 29.762 -0.263 0.000 1.392 651 H HN 0.503 nan 8.280 nan 0.000 0.554 652 H N 1.238 120.120 119.070 -0.314 0.000 2.307 652 H HA 0.020 4.578 4.556 0.004 0.000 0.303 652 H C 2.365 177.672 175.328 -0.034 0.000 1.073 652 H CA 1.409 57.363 56.048 -0.157 0.000 1.338 652 H CB -0.000 29.634 29.762 -0.212 0.000 1.389 652 H HN 0.326 nan 8.280 nan 0.000 0.503 653 S N 0.857 116.609 115.700 0.086 0.000 2.356 653 S HA -0.111 4.361 4.470 0.004 0.000 0.223 653 S C 2.474 177.143 174.600 0.115 0.000 1.032 653 S CA 0.947 59.200 58.200 0.089 0.000 1.005 653 S CB -0.335 62.907 63.200 0.069 0.000 0.867 653 S HN 0.529 nan 8.310 nan 0.000 0.449 654 A N 1.719 124.607 122.820 0.114 0.000 1.902 654 A HA -0.148 4.174 4.320 0.004 0.000 0.217 654 A C 2.458 180.143 177.584 0.169 0.000 1.181 654 A CA 2.225 54.350 52.037 0.147 0.000 0.623 654 A CB -1.410 17.667 19.000 0.128 0.000 0.818 654 A HN 0.653 nan 8.150 nan 0.000 0.443 655 T N -2.355 112.285 114.554 0.143 0.000 2.857 655 T HA -0.098 4.254 4.350 0.004 0.000 0.266 655 T C 1.745 176.580 174.700 0.225 0.000 1.048 655 T CA 1.391 63.599 62.100 0.179 0.000 1.139 655 T CB -0.288 68.656 68.868 0.128 0.000 0.874 655 T HN 0.615 nan 8.240 nan 0.000 0.455 656 E N 1.054 121.359 120.200 0.175 0.000 2.077 656 E HA -0.117 4.236 4.350 0.004 0.000 0.193 656 E C 2.291 178.983 176.600 0.153 0.000 0.989 656 E CA 1.180 57.671 56.400 0.151 0.000 0.800 656 E CB -0.211 29.558 29.700 0.115 0.000 0.746 656 E HN 0.518 nan 8.360 nan 0.000 0.452 657 S N 0.105 115.906 115.700 0.167 0.000 2.368 657 S HA -0.129 4.343 4.470 0.004 0.000 0.224 657 S C 1.462 176.184 174.600 0.205 0.000 1.029 657 S CA 0.946 59.244 58.200 0.163 0.000 0.988 657 S CB -0.405 62.893 63.200 0.164 0.000 0.838 657 S HN 0.394 nan 8.310 nan 0.000 0.462 658 F N 2.421 122.445 119.950 0.123 0.000 2.161 658 F HA -0.113 4.417 4.527 0.004 0.000 0.300 658 F C 1.786 177.687 175.800 0.168 0.000 1.089 658 F CA 1.008 59.102 58.000 0.157 0.000 1.282 658 F CB -0.232 38.841 39.000 0.121 0.000 1.010 658 F HN 0.103 nan 8.300 nan 0.000 0.485 659 I N 0.594 121.224 120.570 0.100 0.000 2.179 659 I HA -0.272 3.900 4.170 0.004 0.000 0.242 659 I C 2.227 178.308 176.117 -0.061 0.000 1.088 659 I CA 1.461 62.761 61.300 -0.000 0.000 1.357 659 I CB -1.285 36.777 38.000 0.103 0.000 1.051 659 I HN 0.197 nan 8.210 nan 0.000 0.409 660 K N -0.324 120.081 120.400 0.008 0.000 2.026 660 K HA -0.252 4.070 4.320 0.004 0.000 0.208 660 K C 2.195 178.788 176.600 -0.012 0.000 1.048 660 K CA 1.680 57.972 56.287 0.009 0.000 0.929 660 K CB -0.472 32.056 32.500 0.047 0.000 0.713 660 K HN 0.324 nan 8.250 nan 0.000 0.439 661 H N 1.121 120.128 119.070 -0.106 0.000 2.319 661 H HA -0.097 4.462 4.556 0.004 0.000 0.299 661 H C 2.045 177.256 175.328 -0.194 0.000 1.092 661 H CA 2.141 58.114 56.048 -0.126 0.000 1.302 661 H CB -0.123 29.562 29.762 -0.129 0.000 1.373 661 H HN 0.096 nan 8.280 nan 0.000 0.497 662 M N 0.125 119.414 119.600 -0.518 0.000 2.149 662 M HA -0.173 4.310 4.480 0.004 0.000 0.261 662 M C 1.763 177.989 176.300 -0.124 0.000 1.064 662 M CA 2.112 57.128 55.300 -0.474 0.000 1.102 662 M CB -0.030 32.249 32.600 -0.535 0.000 1.369 662 M HN 0.485 nan 8.290 nan 0.000 0.408 663 E N -0.093 120.039 120.200 -0.114 0.000 2.072 663 E HA -0.200 4.152 4.350 0.004 0.000 0.191 663 E C 1.742 178.340 176.600 -0.005 0.000 0.985 663 E CA 1.328 57.702 56.400 -0.043 0.000 0.801 663 E CB -0.492 29.172 29.700 -0.061 0.000 0.750 663 E HN 0.693 nan 8.360 nan 0.000 0.452 664 N N 0.776 119.440 118.700 -0.060 0.000 2.069 664 N HA -0.207 4.536 4.740 0.004 0.000 0.191 664 N C 1.760 177.233 175.510 -0.062 0.000 1.031 664 N CA 0.887 53.911 53.050 -0.043 0.000 0.852 664 N CB 0.177 38.645 38.487 -0.032 0.000 1.018 664 N HN 0.095 nan 8.380 nan 0.000 0.423 665 E N -0.027 120.067 120.200 -0.176 0.000 2.110 665 E HA -0.183 4.169 4.350 0.004 0.000 0.193 665 E C 1.704 178.228 176.600 -0.127 0.000 0.988 665 E CA 0.902 57.173 56.400 -0.215 0.000 0.804 665 E CB -0.348 29.096 29.700 -0.427 0.000 0.745 665 E HN 0.562 nan 8.360 nan 0.000 0.458 666 Y N 1.568 121.794 120.300 -0.125 0.000 2.200 666 Y HA -0.182 4.370 4.550 0.004 0.000 0.290 666 Y C 2.636 178.516 175.900 -0.033 0.000 1.137 666 Y CA 1.892 59.958 58.100 -0.056 0.000 1.163 666 Y CB -0.088 38.346 38.460 -0.042 0.000 0.988 666 Y HN 0.093 nan 8.280 nan 0.000 0.518 667 R N -0.424 120.144 120.500 0.113 0.000 2.090 667 R HA -0.092 4.251 4.340 0.004 0.000 0.228 667 R C 2.176 178.492 176.300 0.026 0.000 1.110 667 R CA 1.649 57.786 56.100 0.062 0.000 0.973 667 R CB -1.511 28.814 30.300 0.042 0.000 0.869 667 R HN 0.505 nan 8.270 nan 0.000 0.440 668 C N -1.092 118.212 119.300 0.007 0.000 2.551 668 C HA 0.367 4.830 4.460 0.004 0.000 0.277 668 C C 2.379 177.359 174.990 -0.018 0.000 1.349 668 C CA -0.153 58.866 59.018 0.002 0.000 1.750 668 C CB -0.365 27.384 27.740 0.016 0.000 2.058 668 C HN 0.494 nan 8.230 nan 0.000 0.518 669 R N 0.284 120.753 120.500 -0.052 0.000 2.344 669 R HA 0.321 4.663 4.340 0.004 0.000 0.209 669 R C 1.617 177.856 176.300 -0.100 0.000 0.886 669 R CA 0.910 56.961 56.100 -0.082 0.000 1.040 669 R CB 0.330 30.551 30.300 -0.132 0.000 1.114 669 R HN 0.649 nan 8.270 nan 0.000 0.547 670 G N -0.121 108.620 108.800 -0.098 0.000 2.143 670 G HA2 -0.163 3.799 3.960 0.004 0.000 0.249 670 G HA3 -0.163 3.799 3.960 0.004 0.000 0.249 670 G C 0.095 174.858 174.900 -0.229 0.000 0.981 670 G CA 0.092 45.139 45.100 -0.088 0.000 0.665 670 G HN 0.789 nan 8.290 nan 0.000 0.528 671 G N -2.464 106.059 108.800 -0.461 0.000 2.321 671 G HA2 0.544 4.507 3.960 0.004 0.000 0.298 671 G HA3 0.544 4.507 3.960 0.004 0.000 0.298 671 G C -0.889 173.634 174.900 -0.628 0.000 1.385 671 G CA 0.341 44.972 45.100 -0.782 0.000 0.856 671 G HN 1.799 nan 8.290 nan 0.000 0.584 672 C N 2.441 121.408 119.300 -0.554 0.000 3.220 672 C HA 0.585 5.048 4.460 0.004 0.000 0.352 672 C C -2.485 172.372 174.990 -0.221 0.000 1.031 672 C CA -1.149 57.692 59.018 -0.296 0.000 1.338 672 C CB 0.445 28.051 27.740 -0.223 0.000 1.763 672 C HN 0.689 nan 8.230 nan 0.000 0.548 673 P HA 0.361 nan 4.420 nan 0.000 0.264 673 P C -0.511 176.675 177.300 -0.189 0.000 1.193 673 P CA 0.781 63.483 63.100 -0.663 0.000 0.763 673 P CB 0.988 32.099 31.700 -0.982 0.000 0.810 674 A N 2.462 125.241 122.820 -0.067 0.000 2.488 674 A HA 0.404 4.726 4.320 0.004 0.000 0.298 674 A C -1.088 176.555 177.584 0.098 0.000 1.044 674 A CA -0.571 51.528 52.037 0.103 0.000 0.693 674 A CB 1.338 20.532 19.000 0.323 0.000 1.272 674 A HN 0.459 nan 8.150 nan 0.000 0.402 675 D N 1.899 122.352 120.400 0.088 0.000 2.443 675 D HA 0.139 4.782 4.640 0.004 0.000 0.221 675 D C 0.779 177.220 176.300 0.234 0.000 1.097 675 D CA -0.471 53.615 54.000 0.144 0.000 0.865 675 D CB 0.391 41.234 40.800 0.073 0.000 1.034 675 D HN 0.602 nan 8.370 nan 0.000 0.511 676 W N 3.923 125.266 121.300 0.072 0.000 2.321 676 W HA -0.274 4.389 4.660 0.004 0.000 0.306 676 W C 1.746 178.303 176.519 0.063 0.000 1.217 676 W CA 1.210 58.585 57.345 0.049 0.000 1.257 676 W CB 0.023 29.489 29.460 0.010 0.000 1.145 676 W HN 0.307 nan 8.180 nan 0.000 0.509 677 V N -0.440 119.801 119.914 0.545 0.000 2.380 677 V HA -0.331 3.791 4.120 0.004 0.000 0.251 677 V C 1.567 177.782 176.094 0.202 0.000 1.063 677 V CA 2.182 64.738 62.300 0.426 0.000 1.055 677 V CB -0.961 31.108 31.823 0.410 0.000 0.657 677 V HN 0.324 nan 8.190 nan 0.000 0.455 678 W N -1.435 119.867 121.300 0.003 0.000 2.630 678 W HA 0.219 4.882 4.660 0.004 0.000 0.271 678 W C 2.195 178.619 176.519 -0.158 0.000 1.244 678 W CA -0.047 57.264 57.345 -0.057 0.000 1.353 678 W CB -0.163 29.286 29.460 -0.019 0.000 1.080 678 W HN 0.080 nan 8.180 nan 0.000 0.594 679 I N 0.060 120.609 120.570 -0.035 0.000 2.252 679 I HA -0.111 4.062 4.170 0.004 0.000 0.245 679 I C 0.744 176.670 176.117 -0.319 0.000 1.102 679 I CA 0.836 61.984 61.300 -0.254 0.000 1.385 679 I CB -1.674 36.097 38.000 -0.381 0.000 1.064 679 I HN -0.411 nan 8.210 nan 0.000 0.414 680 V N 3.836 123.468 119.914 -0.470 0.000 2.540 680 V HA 0.035 4.157 4.120 0.004 0.000 0.297 680 V C -1.899 174.022 176.094 -0.288 0.000 1.024 680 V CA -0.944 61.068 62.300 -0.480 0.000 1.105 680 V CB -0.279 31.031 31.823 -0.855 0.000 0.938 680 V HN 0.145 nan 8.190 nan 0.000 0.482 681 P HA 0.107 nan 4.420 nan 0.000 0.268 681 P C -1.823 175.350 177.300 -0.211 0.000 1.208 681 P CA -1.022 61.955 63.100 -0.207 0.000 0.777 681 P CB 0.066 31.645 31.700 -0.202 0.000 0.875 682 P HA 0.001 nan 4.420 nan 0.000 0.247 682 P C -0.100 177.090 177.300 -0.183 0.000 1.225 682 P CA 1.067 64.052 63.100 -0.192 0.000 0.768 682 P CB -0.060 31.523 31.700 -0.196 0.000 1.020 683 M N -4.940 114.520 119.600 -0.234 0.000 2.520 683 M HA 0.491 4.973 4.480 0.004 0.000 0.283 683 M C -0.377 175.808 176.300 -0.193 0.000 1.237 683 M CA -0.610 54.564 55.300 -0.211 0.000 0.885 683 M CB 1.843 34.291 32.600 -0.254 0.000 1.727 683 M HN -0.356 nan 8.290 nan 0.000 0.468 684 S N 0.536 116.178 115.700 -0.098 0.000 3.477 684 S HA -0.194 4.278 4.470 0.004 0.000 0.357 684 S C 1.136 175.713 174.600 -0.039 0.000 1.083 684 S CA 0.958 59.142 58.200 -0.026 0.000 1.042 684 S CB -2.004 61.252 63.200 0.094 0.000 0.911 684 S HN 1.226 nan 8.310 nan 0.000 0.490 685 G N 2.374 111.125 108.800 -0.082 0.000 2.681 685 G HA2 -0.361 3.602 3.960 0.004 0.000 0.220 685 G HA3 -0.361 3.602 3.960 0.004 0.000 0.220 685 G C 1.492 176.289 174.900 -0.171 0.000 1.210 685 G CA 1.697 46.762 45.100 -0.058 0.000 0.783 685 G HN 1.306 nan 8.290 nan 0.000 0.609 686 S N 0.800 116.139 115.700 -0.602 0.000 2.507 686 S HA 0.003 4.475 4.470 0.004 0.000 0.235 686 S C 2.116 176.677 174.600 -0.064 0.000 0.988 686 S CA 1.068 58.776 58.200 -0.820 0.000 0.944 686 S CB -0.454 62.076 63.200 -1.116 0.000 0.762 686 S HN 0.791 nan 8.310 nan 0.000 0.526 687 I N 0.712 121.294 120.570 0.019 0.000 3.810 687 I HA 0.255 4.427 4.170 0.004 0.000 0.322 687 I C 0.269 176.519 176.117 0.222 0.000 1.288 687 I CA -0.290 61.093 61.300 0.140 0.000 1.143 687 I CB -0.640 37.437 38.000 0.128 0.000 1.012 687 I HN 0.223 nan 8.210 nan 0.000 0.423 688 T N -1.698 112.988 114.554 0.219 0.000 2.855 688 T HA 0.455 4.807 4.350 0.004 0.000 0.281 688 T C -1.548 173.325 174.700 0.288 0.000 1.007 688 T CA -1.948 60.294 62.100 0.237 0.000 1.009 688 T CB 1.870 70.836 68.868 0.163 0.000 0.983 688 T HN -0.096 nan 8.240 nan 0.000 0.455 689 P HA -0.125 nan 4.420 nan 0.000 0.219 689 P C 1.801 179.298 177.300 0.327 0.000 1.146 689 P CA 1.118 64.409 63.100 0.318 0.000 0.808 689 P CB -0.335 31.496 31.700 0.218 0.000 0.779 690 V N -3.487 116.564 119.914 0.229 0.000 2.490 690 V HA -0.217 3.906 4.120 0.004 0.000 0.250 690 V C 2.409 178.555 176.094 0.086 0.000 1.061 690 V CA 1.376 63.765 62.300 0.149 0.000 1.064 690 V CB -2.308 29.521 31.823 0.011 0.000 0.670 690 V HN -0.098 nan 8.190 nan 0.000 0.461 691 F N 1.669 121.573 119.950 -0.075 0.000 2.161 691 F HA -0.180 4.349 4.527 0.003 0.000 0.300 691 F C 2.463 178.365 175.800 0.169 0.000 1.089 691 F CA 2.258 60.221 58.000 -0.061 0.000 1.282 691 F CB -0.252 38.605 39.000 -0.238 0.000 1.010 691 F HN 0.270 nan 8.300 nan 0.000 0.485 692 H N -1.085 118.308 119.070 0.537 0.000 2.539 692 H HA 0.102 4.660 4.556 0.004 0.000 0.267 692 H C 0.312 175.882 175.328 0.403 0.000 0.982 692 H CA 0.210 56.533 56.048 0.458 0.000 1.146 692 H CB -0.147 29.857 29.762 0.404 0.000 1.382 692 H HN 0.253 nan 8.280 nan 0.000 0.577 693 Q N 2.008 122.080 119.800 0.453 0.000 2.303 693 Q HA 0.143 4.486 4.340 0.004 0.000 0.257 693 Q C -0.539 175.699 176.000 0.398 0.000 0.941 693 Q CA -0.363 55.661 55.803 0.369 0.000 0.931 693 Q CB 0.771 29.688 28.738 0.299 0.000 1.215 693 Q HN 0.236 nan 8.270 nan 0.000 0.437 694 E N 3.653 124.036 120.200 0.304 0.000 2.373 694 E HA 0.268 4.621 4.350 0.004 0.000 0.267 694 E C -0.443 176.300 176.600 0.239 0.000 1.032 694 E CA 0.210 56.755 56.400 0.243 0.000 0.889 694 E CB 0.888 30.712 29.700 0.206 0.000 0.984 694 E HN 0.607 nan 8.360 nan 0.000 0.425 695 M N 2.042 121.789 119.600 0.245 0.000 2.658 695 M HA 0.473 4.955 4.480 0.004 0.000 0.295 695 M C -1.030 175.386 176.300 0.193 0.000 1.248 695 M CA -0.780 54.674 55.300 0.257 0.000 0.843 695 M CB 1.772 34.569 32.600 0.328 0.000 1.749 695 M HN 0.238 nan 8.290 nan 0.000 0.464 696 L N 1.315 122.652 121.223 0.190 0.000 2.376 696 L HA 0.494 4.836 4.340 0.004 0.000 0.275 696 L C -0.899 176.007 176.870 0.061 0.000 0.987 696 L CA -0.403 54.538 54.840 0.167 0.000 0.828 696 L CB 1.863 44.075 42.059 0.256 0.000 1.249 696 L HN 0.709 nan 8.230 nan 0.000 0.409 697 N N 3.114 121.858 118.700 0.073 0.000 2.408 697 N HA 0.567 5.310 4.740 0.004 0.000 0.280 697 N C -1.721 173.834 175.510 0.075 0.000 1.002 697 N CA -0.387 52.649 53.050 -0.024 0.000 0.907 697 N CB 1.276 39.782 38.487 0.032 0.000 1.161 697 N HN 0.473 nan 8.380 nan 0.000 0.488 698 Y N 0.001 120.320 120.300 0.032 0.000 2.656 698 Y HA 0.479 5.032 4.550 0.004 0.000 0.334 698 Y C -1.373 174.531 175.900 0.007 0.000 1.179 698 Y CA -1.379 56.736 58.100 0.024 0.000 1.050 698 Y CB 0.734 39.219 38.460 0.042 0.000 1.308 698 Y HN 0.238 nan 8.280 nan 0.000 0.456 699 R N 2.167 122.801 120.500 0.223 0.000 2.294 699 R HA 0.737 5.080 4.340 0.004 0.000 0.319 699 R C -1.310 175.069 176.300 0.130 0.000 0.984 699 R CA -0.607 55.559 56.100 0.111 0.000 0.861 699 R CB 1.334 31.667 30.300 0.054 0.000 1.104 699 R HN 0.658 nan 8.270 nan 0.000 0.451 700 L N 1.582 122.853 121.223 0.080 0.000 2.341 700 L HA 0.595 4.937 4.340 0.004 0.000 0.267 700 L C 0.217 177.092 176.870 0.009 0.000 1.009 700 L CA -0.958 53.919 54.840 0.062 0.000 0.819 700 L CB 2.374 44.476 42.059 0.072 0.000 1.323 700 L HN 0.681 nan 8.230 nan 0.000 0.425 701 T N -1.556 113.007 114.554 0.014 0.000 2.918 701 T HA 0.619 4.971 4.350 0.004 0.000 0.286 701 T C -2.612 172.109 174.700 0.035 0.000 1.026 701 T CA -1.998 60.098 62.100 -0.007 0.000 1.031 701 T CB 1.735 70.602 68.868 -0.001 0.000 1.046 701 T HN 0.288 nan 8.240 nan 0.000 0.479 702 P HA 0.349 nan 4.420 nan 0.000 0.271 702 P C -0.506 176.691 177.300 -0.171 0.000 1.233 702 P CA -0.281 62.755 63.100 -0.106 0.000 0.789 702 P CB 0.634 32.242 31.700 -0.153 0.000 0.951 703 S N -1.071 114.470 115.700 -0.264 0.000 2.611 703 S HA 0.617 5.090 4.470 0.004 0.000 0.268 703 S C -1.296 173.052 174.600 -0.420 0.000 1.156 703 S CA -0.839 57.188 58.200 -0.289 0.000 0.817 703 S CB 0.583 63.701 63.200 -0.137 0.000 1.122 703 S HN 0.184 nan 8.310 nan 0.000 0.466 704 F N 1.321 121.188 119.950 -0.138 0.000 2.420 704 F HA 0.649 5.178 4.527 0.004 0.000 0.342 704 F C 0.814 176.481 175.800 -0.222 0.000 1.113 704 F CA -0.232 57.676 58.000 -0.154 0.000 1.059 704 F CB 1.439 40.326 39.000 -0.188 0.000 1.128 704 F HN 0.504 nan 8.300 nan 0.000 0.475 705 E N 2.084 122.268 120.200 -0.027 0.000 2.359 705 E HA 0.293 4.646 4.350 0.004 0.000 0.266 705 E C -1.315 175.182 176.600 -0.172 0.000 0.920 705 E CA -0.912 55.394 56.400 -0.157 0.000 0.788 705 E CB 2.055 31.723 29.700 -0.052 0.000 1.279 705 E HN 0.452 nan 8.360 nan 0.000 0.438 706 Y N 0.777 121.087 120.300 0.016 0.000 2.300 706 Y HA 0.211 4.763 4.550 0.004 0.000 0.328 706 Y C 0.930 176.817 175.900 -0.022 0.000 1.270 706 Y CA -0.183 57.913 58.100 -0.005 0.000 1.352 706 Y CB 0.965 39.411 38.460 -0.024 0.000 1.286 706 Y HN 0.259 nan 8.280 nan 0.000 0.536 707 Q N 1.387 121.262 119.800 0.125 0.000 2.377 707 Q HA 0.506 4.848 4.340 0.004 0.000 0.279 707 Q C -3.115 172.843 176.000 -0.069 0.000 1.049 707 Q CA -2.389 53.421 55.803 0.012 0.000 0.825 707 Q CB 2.079 30.808 28.738 -0.015 0.000 1.401 707 Q HN 0.334 nan 8.270 nan 0.000 0.404 708 P HA 0.022 nan 4.420 nan 0.000 0.267 708 P C -0.685 176.383 177.300 -0.387 0.000 1.200 708 P CA 0.024 62.994 63.100 -0.216 0.000 0.772 708 P CB 0.510 32.100 31.700 -0.182 0.000 0.855 709 D N 4.035 124.083 120.400 -0.587 0.000 2.525 709 D HA -0.038 4.604 4.640 0.004 0.000 0.235 709 D C -0.897 174.746 176.300 -1.095 0.000 1.137 709 D CA -0.649 52.702 54.000 -1.081 0.000 0.868 709 D CB 0.498 40.155 40.800 -1.904 0.000 1.180 709 D HN 0.316 nan 8.370 nan 0.000 0.465 710 P HA -0.168 nan 4.420 nan 0.000 0.217 710 P C 1.418 178.189 177.300 -0.881 0.000 1.148 710 P CA 1.312 63.800 63.100 -1.020 0.000 0.828 710 P CB -0.151 30.625 31.700 -1.540 0.000 0.783 711 W N 0.494 121.369 121.300 -0.709 0.000 2.525 711 W HA 0.069 4.731 4.660 0.004 0.000 0.259 711 W C 1.313 177.855 176.519 0.039 0.000 1.253 711 W CA 0.414 57.661 57.345 -0.164 0.000 1.262 711 W CB -2.085 27.462 29.460 0.145 0.000 1.122 711 W HN -0.162 nan 8.180 nan 0.000 0.607 712 N N 0.328 118.894 118.700 -0.223 0.000 2.412 712 N HA -0.025 4.717 4.740 0.004 0.000 0.184 712 N C 1.316 176.803 175.510 -0.038 0.000 1.101 712 N CA 1.831 54.841 53.050 -0.066 0.000 0.881 712 N CB -0.022 38.353 38.487 -0.187 0.000 0.969 712 N HN 0.527 nan 8.380 nan 0.000 0.459 713 T N -4.415 110.094 114.554 -0.074 0.000 2.993 713 T HA 0.042 4.394 4.350 0.004 0.000 0.260 713 T C 0.458 175.166 174.700 0.014 0.000 0.939 713 T CA -0.277 61.800 62.100 -0.038 0.000 0.886 713 T CB -0.088 68.725 68.868 -0.091 0.000 1.209 713 T HN 0.055 nan 8.240 nan 0.000 0.518 714 H N 1.989 121.007 119.070 -0.088 0.000 2.964 714 H HA 0.436 4.995 4.556 0.004 0.000 0.328 714 H C -0.518 174.774 175.328 -0.060 0.000 1.030 714 H CA -0.026 55.959 56.048 -0.105 0.000 1.445 714 H CB 0.515 30.195 29.762 -0.138 0.000 1.449 714 H HN 0.092 nan 8.280 nan 0.000 0.581 715 V N 7.277 126.788 119.914 -0.671 0.000 2.334 715 V HA 0.043 4.165 4.120 0.004 0.000 0.267 715 V C -0.230 175.389 176.094 -0.791 0.000 1.040 715 V CA -0.590 61.436 62.300 -0.457 0.000 0.866 715 V CB -0.487 31.191 31.823 -0.242 0.000 1.019 715 V HN 0.721 nan 8.190 nan 0.000 0.468 716 W N 5.047 126.123 121.300 -0.374 0.000 2.158 716 W HA 0.352 5.015 4.660 0.004 0.000 0.339 716 W C 0.826 177.290 176.519 -0.093 0.000 1.294 716 W CA -0.247 57.000 57.345 -0.162 0.000 1.231 716 W CB 0.530 30.004 29.460 0.024 0.000 1.143 716 W HN 0.343 nan 8.180 nan 0.000 0.571 717 K N 0.000 120.511 120.400 0.185 0.000 2.780 717 K HA 0.000 4.322 4.320 0.004 0.000 0.191 717 K CA 0.000 56.352 56.287 0.107 0.000 0.838 717 K CB 0.000 32.538 32.500 0.063 0.000 1.064 717 K HN 0.000 nan 8.250 nan 0.000 0.543