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 3nnz_1_B DATA FIRST_RESID 299 DATA SEQUENCE RFLKVKNWET DVVLTDTLHL KSTLETGCTE HICMGSIMLP XXXXXXXXXV DATA SEQUENCE RTKDQLFPLA KEFLDQYYSS IKRFGSKAHM DRLEEVNKEI ESTSTYQLKD DATA SEQUENCE TELIYGAKHA WRNASRCVGR IQWSKLQVFD ARDCTTAHGM FNYICNHVKY DATA SEQUENCE ATNKGNLRSA ITIFPQRTDG KHDFRVWNSQ LIRYAGYKQP DGSTLGDPAN DATA SEQUENCE VQFTEICIQQ GWKAPRGRFD VLPLLLQANG NDPELFQIPP ELVLEVPIRH DATA SEQUENCE PKFDWFKDLG LKWYGLPAVS NMLLEIGGLE FSACPFSGWY MGTEIGVRDY DATA SEQUENCE CDNSRYNILE EVAKKMDLDM RKTSSLWKDQ ALVEINIAVL YSFQSDKVTI DATA SEQUENCE VDHHSATESF IKHMENEYRC RGGCPADWVW IVPPMSGSIT PVFHQEMLNY DATA SEQUENCE RLTPSFEYQP DPWNTHVWKG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 299 R HA 0.000 nan 4.340 nan 0.000 0.208 299 R C 0.000 175.876 176.300 -0.706 0.000 0.893 299 R CA 0.000 55.796 56.100 -0.507 0.000 0.921 299 R CB 0.000 30.209 30.300 -0.152 0.000 0.687 300 F N 3.324 123.340 119.950 0.109 0.000 2.561 300 F HA 0.532 5.061 4.527 0.004 0.000 0.313 300 F C -0.373 175.477 175.800 0.083 0.000 1.126 300 F CA -0.712 57.360 58.000 0.120 0.000 0.918 300 F CB 1.899 40.935 39.000 0.061 0.000 1.199 300 F HN 0.082 nan 8.300 nan 0.000 0.444 301 L N 3.648 124.999 121.223 0.213 0.000 2.346 301 L HA 0.556 4.899 4.340 0.004 0.000 0.276 301 L C -0.563 176.380 176.870 0.121 0.000 1.006 301 L CA -0.875 54.000 54.840 0.058 0.000 0.817 301 L CB 2.160 44.106 42.059 -0.189 0.000 1.272 301 L HN 0.565 nan 8.230 nan 0.000 0.421 302 K N 2.590 123.039 120.400 0.083 0.000 2.138 302 K HA 0.643 4.966 4.320 0.004 0.000 0.263 302 K C -0.918 175.711 176.600 0.049 0.000 0.965 302 K CA -0.697 55.628 56.287 0.064 0.000 0.868 302 K CB 2.536 35.050 32.500 0.023 0.000 1.083 302 K HN 0.404 nan 8.250 nan 0.000 0.443 303 V N -0.730 119.193 119.914 0.016 0.000 2.680 303 V HA 0.570 4.693 4.120 0.004 0.000 0.309 303 V C -0.765 175.276 176.094 -0.088 0.000 1.052 303 V CA -0.957 61.342 62.300 -0.003 0.000 0.908 303 V CB 1.659 33.498 31.823 0.027 0.000 1.001 303 V HN 0.749 nan 8.190 nan 0.000 0.431 304 K N 3.207 123.560 120.400 -0.079 0.000 2.270 304 K HA 0.429 4.751 4.320 0.004 0.000 0.255 304 K C -0.743 175.767 176.600 -0.149 0.000 0.936 304 K CA -0.669 55.479 56.287 -0.233 0.000 0.809 304 K CB 1.616 33.822 32.500 -0.490 0.000 1.131 304 K HN 0.913 nan 8.250 nan 0.000 0.427 305 N N 3.844 122.456 118.700 -0.148 0.000 2.419 305 N HA 0.066 4.809 4.740 0.004 0.000 0.264 305 N C -0.225 175.246 175.510 -0.065 0.000 1.031 305 N CA -0.179 52.877 53.050 0.009 0.000 0.951 305 N CB 0.489 38.997 38.487 0.034 0.000 1.101 305 N HN 0.665 nan 8.380 nan 0.000 0.488 306 W N 1.988 123.364 121.300 0.128 0.000 3.047 306 W HA 0.148 4.810 4.660 0.003 0.000 0.250 306 W C 2.025 178.599 176.519 0.091 0.000 1.314 306 W CA -0.193 57.221 57.345 0.114 0.000 1.540 306 W CB 0.386 29.934 29.460 0.147 0.000 1.127 306 W HN 0.648 nan 8.180 nan 0.000 0.679 307 E N -0.322 120.012 120.200 0.223 0.000 2.127 307 E HA -0.110 4.242 4.350 0.004 0.000 0.191 307 E C 1.912 178.526 176.600 0.023 0.000 0.964 307 E CA 1.684 58.118 56.400 0.057 0.000 0.832 307 E CB 0.169 29.831 29.700 -0.062 0.000 0.790 307 E HN 0.230 nan 8.360 nan 0.000 0.465 308 T N -2.715 111.847 114.554 0.013 0.000 3.001 308 T HA 0.090 4.442 4.350 0.004 0.000 0.251 308 T C 0.390 175.057 174.700 -0.056 0.000 1.040 308 T CA 0.428 62.517 62.100 -0.018 0.000 0.985 308 T CB 0.327 69.186 68.868 -0.014 0.000 1.011 308 T HN -0.013 nan 8.240 nan 0.000 0.509 309 D N 0.145 120.485 120.400 -0.101 0.000 2.978 309 D HA -0.125 4.518 4.640 0.004 0.000 0.205 309 D C -0.108 176.095 176.300 -0.162 0.000 1.093 309 D CA 0.556 54.453 54.000 -0.172 0.000 1.006 309 D CB -1.983 38.739 40.800 -0.130 0.000 1.116 309 D HN 0.456 nan 8.370 nan 0.000 0.419 310 V N 1.081 120.921 119.914 -0.124 0.000 2.540 310 V HA 0.129 4.251 4.120 0.004 0.000 0.297 310 V C 0.899 176.898 176.094 -0.158 0.000 1.024 310 V CA 0.051 62.279 62.300 -0.119 0.000 1.105 310 V CB 1.449 33.218 31.823 -0.091 0.000 0.938 310 V HN -0.037 nan 8.190 nan 0.000 0.482 311 V N 7.245 127.067 119.914 -0.153 0.000 2.417 311 V HA 0.514 4.637 4.120 0.004 0.000 0.291 311 V C -0.080 175.923 176.094 -0.152 0.000 1.024 311 V CA -0.512 61.692 62.300 -0.161 0.000 0.861 311 V CB 1.590 33.326 31.823 -0.144 0.000 0.985 311 V HN 0.626 nan 8.190 nan 0.000 0.436 312 L N 3.387 124.490 121.223 -0.200 0.000 2.330 312 L HA 0.732 5.075 4.340 0.004 0.000 0.271 312 L C -0.011 176.840 176.870 -0.031 0.000 1.013 312 L CA -0.433 54.265 54.840 -0.238 0.000 0.816 312 L CB 2.382 43.990 42.059 -0.751 0.000 1.287 312 L HN 0.536 nan 8.230 nan 0.000 0.435 313 T N -0.043 114.610 114.554 0.166 0.000 2.792 313 T HA 0.237 4.589 4.350 0.004 0.000 0.280 313 T C -0.989 173.966 174.700 0.424 0.000 0.990 313 T CA -0.486 61.770 62.100 0.260 0.000 0.960 313 T CB 1.458 70.425 68.868 0.166 0.000 0.939 313 T HN 0.444 nan 8.240 nan 0.000 0.439 314 D N 2.219 122.857 120.400 0.396 0.000 2.303 314 D HA 0.265 4.907 4.640 0.004 0.000 0.236 314 D C 0.834 177.316 176.300 0.303 0.000 1.068 314 D CA -0.377 53.805 54.000 0.302 0.000 0.830 314 D CB 1.724 42.705 40.800 0.301 0.000 1.109 314 D HN 0.627 nan 8.370 nan 0.000 0.496 315 T N 1.003 115.636 114.554 0.131 0.000 2.969 315 T HA -0.034 4.319 4.350 0.004 0.000 0.250 315 T C 1.876 176.422 174.700 -0.258 0.000 1.021 315 T CA -0.208 61.851 62.100 -0.069 0.000 1.003 315 T CB 0.073 68.906 68.868 -0.057 0.000 1.040 315 T HN 0.246 nan 8.240 nan 0.000 0.492 316 L N 3.191 124.327 121.223 -0.145 0.000 2.187 316 L HA -0.109 4.234 4.340 0.004 0.000 0.213 316 L C 2.595 179.260 176.870 -0.342 0.000 1.100 316 L CA 1.897 56.638 54.840 -0.166 0.000 0.765 316 L CB -0.901 41.135 42.059 -0.038 0.000 0.904 316 L HN 0.588 nan 8.230 nan 0.000 0.437 317 H N -1.164 117.537 119.070 -0.615 0.000 2.489 317 H HA -0.163 4.396 4.556 0.004 0.000 0.295 317 H C 1.909 176.914 175.328 -0.538 0.000 1.082 317 H CA 1.560 56.932 56.048 -1.127 0.000 1.295 317 H CB -0.748 28.398 29.762 -1.027 0.000 1.380 317 H HN 0.449 nan 8.280 nan 0.000 0.548 318 L N 0.520 121.183 121.223 -0.933 0.000 2.275 318 L HA -0.090 4.252 4.340 0.004 0.000 0.215 318 L C 1.888 178.569 176.870 -0.316 0.000 1.119 318 L CA 0.930 55.411 54.840 -0.599 0.000 0.790 318 L CB -0.179 41.541 42.059 -0.565 0.000 0.919 318 L HN 0.096 nan 8.230 nan 0.000 0.443 319 K N -0.225 120.017 120.400 -0.264 0.000 2.417 319 K HA 0.122 4.444 4.320 0.004 0.000 0.196 319 K C 0.759 177.313 176.600 -0.078 0.000 1.023 319 K CA 0.089 56.293 56.287 -0.138 0.000 1.122 319 K CB 0.260 32.699 32.500 -0.100 0.000 0.850 319 K HN 0.116 nan 8.250 nan 0.000 0.521 320 S N 1.160 116.800 115.700 -0.100 0.000 2.513 320 S HA 0.184 4.657 4.470 0.004 0.000 0.276 320 S C 1.048 175.640 174.600 -0.012 0.000 1.254 320 S CA -0.217 57.978 58.200 -0.008 0.000 1.053 320 S CB 0.964 64.187 63.200 0.038 0.000 0.958 320 S HN 0.372 nan 8.310 nan 0.000 0.491 321 T N 3.035 117.597 114.554 0.013 0.000 2.987 321 T HA 0.319 4.671 4.350 0.004 0.000 0.248 321 T C 0.707 175.420 174.700 0.022 0.000 0.997 321 T CA -0.271 61.834 62.100 0.009 0.000 1.013 321 T CB -0.500 68.370 68.868 0.004 0.000 1.077 321 T HN 0.521 nan 8.240 nan 0.000 0.483 322 L N 2.244 123.486 121.223 0.032 0.000 2.483 322 L HA 0.295 4.637 4.340 0.004 0.000 0.276 322 L C 0.459 177.355 176.870 0.043 0.000 1.213 322 L CA -0.089 54.771 54.840 0.034 0.000 0.843 322 L CB 0.288 42.366 42.059 0.032 0.000 1.107 322 L HN 0.319 nan 8.230 nan 0.000 0.487 323 E N 0.137 120.360 120.200 0.038 0.000 2.319 323 E HA 0.093 4.445 4.350 0.004 0.000 0.268 323 E C 0.643 177.271 176.600 0.047 0.000 1.050 323 E CA 0.040 56.465 56.400 0.041 0.000 0.878 323 E CB 1.259 30.979 29.700 0.034 0.000 1.066 323 E HN 0.706 nan 8.360 nan 0.000 0.406 324 T N -1.223 113.362 114.554 0.052 0.000 3.044 324 T HA 0.205 4.558 4.350 0.004 0.000 0.255 324 T C 1.402 176.130 174.700 0.048 0.000 1.073 324 T CA 0.448 62.581 62.100 0.055 0.000 1.125 324 T CB 0.210 69.116 68.868 0.064 0.000 0.908 324 T HN 0.753 nan 8.240 nan 0.000 0.480 325 G N 0.417 109.243 108.800 0.044 0.000 2.284 325 G HA2 -0.227 3.735 3.960 0.004 0.000 0.216 325 G HA3 -0.227 3.735 3.960 0.004 0.000 0.216 325 G C 0.346 175.271 174.900 0.042 0.000 1.009 325 G CA -0.237 44.888 45.100 0.043 0.000 0.625 325 G HN 0.753 nan 8.290 nan 0.000 0.501 326 C N 1.766 121.091 119.300 0.042 0.000 2.500 326 C HA 0.840 5.302 4.460 0.004 0.000 0.367 326 C C 1.173 176.183 174.990 0.034 0.000 1.283 326 C CA 0.685 59.725 59.018 0.037 0.000 2.456 326 C CB 0.859 28.619 27.740 0.033 0.000 2.457 326 C HN 1.048 nan 8.230 nan 0.000 0.632 327 T N -1.466 113.107 114.554 0.031 0.000 2.669 327 T HA 0.373 4.725 4.350 0.004 0.000 0.283 327 T C 0.373 175.058 174.700 -0.025 0.000 1.019 327 T CA -0.409 61.706 62.100 0.024 0.000 1.039 327 T CB 0.867 69.775 68.868 0.067 0.000 1.374 327 T HN 0.506 nan 8.240 nan 0.000 0.523 328 E N -0.507 119.636 120.200 -0.094 0.000 2.338 328 E HA 0.015 4.368 4.350 0.004 0.000 0.197 328 E C 1.147 177.524 176.600 -0.372 0.000 1.007 328 E CA 1.208 57.452 56.400 -0.261 0.000 0.849 328 E CB -0.223 29.243 29.700 -0.389 0.000 0.774 328 E HN 0.731 nan 8.360 nan 0.000 0.506 329 H N -1.719 117.355 119.070 0.007 0.000 2.874 329 H HA 0.420 4.978 4.556 0.004 0.000 0.264 329 H C -0.238 175.094 175.328 0.006 0.000 1.007 329 H CA -0.081 55.970 56.048 0.006 0.000 1.207 329 H CB 1.313 31.079 29.762 0.006 0.000 1.487 329 H HN -0.027 nan 8.280 nan 0.000 0.505 330 I N 0.377 121.000 120.570 0.089 0.000 2.680 330 I HA 0.229 4.402 4.170 0.004 0.000 0.291 330 I C -1.403 174.735 176.117 0.035 0.000 1.244 330 I CA -0.959 60.376 61.300 0.059 0.000 1.042 330 I CB 1.633 39.671 38.000 0.064 0.000 1.277 330 I HN 0.112 nan 8.210 nan 0.000 0.423 331 C N 7.929 127.244 119.300 0.025 0.000 2.273 331 C HA 0.533 4.995 4.460 0.004 0.000 0.328 331 C C 0.782 175.790 174.990 0.031 0.000 1.275 331 C CA -0.560 58.471 59.018 0.022 0.000 1.704 331 C CB 0.510 28.254 27.740 0.007 0.000 2.326 331 C HN 0.800 nan 8.230 nan 0.000 0.517 332 M N 4.927 124.551 119.600 0.040 0.000 2.655 332 M HA 0.189 4.671 4.480 0.004 0.000 0.311 332 M C 1.760 178.097 176.300 0.063 0.000 1.229 332 M CA 0.109 55.438 55.300 0.049 0.000 0.972 332 M CB -0.259 32.370 32.600 0.048 0.000 1.366 332 M HN 1.007 nan 8.290 nan 0.000 0.500 333 G N 1.304 110.140 108.800 0.061 0.000 2.479 333 G HA2 -0.189 3.774 3.960 0.004 0.000 0.220 333 G HA3 -0.189 3.774 3.960 0.004 0.000 0.220 333 G C 1.390 176.365 174.900 0.125 0.000 1.115 333 G CA 1.356 46.507 45.100 0.085 0.000 0.757 333 G HN 0.588 nan 8.290 nan 0.000 0.560 334 S N -0.349 115.417 115.700 0.110 0.000 2.557 334 S HA 0.374 4.847 4.470 0.004 0.000 0.223 334 S C 0.568 175.250 174.600 0.136 0.000 0.969 334 S CA -0.644 57.640 58.200 0.139 0.000 0.927 334 S CB 0.163 63.425 63.200 0.103 0.000 0.806 334 S HN 0.014 nan 8.310 nan 0.000 0.489 335 I N 2.805 123.444 120.570 0.115 0.000 2.471 335 I HA 0.207 4.379 4.170 0.004 0.000 0.286 335 I C 1.634 177.830 176.117 0.131 0.000 1.079 335 I CA -0.071 61.289 61.300 0.099 0.000 1.398 335 I CB 0.240 38.281 38.000 0.069 0.000 1.403 335 I HN 0.288 nan 8.210 nan 0.000 0.530 336 M N 5.740 125.421 119.600 0.134 0.000 2.086 336 M HA -0.062 4.420 4.480 0.004 0.000 0.261 336 M C 0.476 176.801 176.300 0.042 0.000 1.067 336 M CA 1.811 57.210 55.300 0.164 0.000 1.116 336 M CB -0.099 32.586 32.600 0.142 0.000 1.348 336 M HN 0.387 nan 8.290 nan 0.000 0.407 337 L N 1.136 122.359 121.223 0.001 0.000 2.445 337 L HA 0.356 4.699 4.340 0.004 0.000 0.252 337 L C -2.177 174.706 176.870 0.021 0.000 1.105 337 L CA -1.631 53.193 54.840 -0.025 0.000 0.943 337 L CB 0.151 42.159 42.059 -0.085 0.000 1.277 337 L HN 0.036 nan 8.230 nan 0.000 0.465 349 R N 1.155 121.656 120.500 0.002 0.000 2.438 349 R HA 0.488 4.831 4.340 0.004 0.000 0.287 349 R C 0.375 176.689 176.300 0.023 0.000 1.077 349 R CA 0.205 56.313 56.100 0.013 0.000 1.034 349 R CB 1.112 31.421 30.300 0.015 0.000 0.993 349 R HN 0.393 nan 8.270 nan 0.000 0.459 350 T N 2.545 117.115 114.554 0.027 0.000 2.860 350 T HA 0.036 4.388 4.350 0.004 0.000 0.299 350 T C 1.386 176.115 174.700 0.047 0.000 1.045 350 T CA -0.349 61.770 62.100 0.032 0.000 1.071 350 T CB 0.832 69.717 68.868 0.028 0.000 0.985 350 T HN 0.439 nan 8.240 nan 0.000 0.537 351 K N 0.846 121.274 120.400 0.047 0.000 2.103 351 K HA -0.195 4.128 4.320 0.004 0.000 0.207 351 K C 1.983 178.629 176.600 0.076 0.000 1.048 351 K CA 1.754 58.079 56.287 0.063 0.000 0.930 351 K CB -0.171 32.352 32.500 0.040 0.000 0.716 351 K HN 0.669 nan 8.250 nan 0.000 0.444 352 D N 1.361 121.795 120.400 0.056 0.000 2.103 352 D HA -0.232 4.410 4.640 0.004 0.000 0.190 352 D C 2.066 178.410 176.300 0.074 0.000 0.997 352 D CA 1.972 56.007 54.000 0.058 0.000 0.833 352 D CB 0.006 40.829 40.800 0.038 0.000 0.961 352 D HN 0.327 nan 8.370 nan 0.000 0.447 353 Q N -0.608 119.229 119.800 0.061 0.000 2.297 353 Q HA -0.089 4.253 4.340 0.004 0.000 0.204 353 Q C 2.237 178.279 176.000 0.071 0.000 0.962 353 Q CA 0.495 56.332 55.803 0.057 0.000 0.879 353 Q CB -0.297 28.465 28.738 0.040 0.000 0.947 353 Q HN 0.343 nan 8.270 nan 0.000 0.462 354 L N 0.476 121.756 121.223 0.094 0.000 2.027 354 L HA -0.040 4.302 4.340 0.004 0.000 0.206 354 L C 2.171 179.120 176.870 0.132 0.000 1.074 354 L CA 1.513 56.425 54.840 0.121 0.000 0.745 354 L CB -0.836 41.312 42.059 0.148 0.000 0.898 354 L HN 0.162 nan 8.230 nan 0.000 0.433 355 F N 1.558 121.515 119.950 0.010 0.000 2.126 355 F HA -0.108 4.422 4.527 0.004 0.000 0.299 355 F C -0.542 175.255 175.800 -0.005 0.000 1.096 355 F CA 1.526 59.513 58.000 -0.023 0.000 1.255 355 F CB -1.581 37.396 39.000 -0.038 0.000 0.997 355 F HN 0.184 nan 8.300 nan 0.000 0.479 356 P HA -0.181 nan 4.420 nan 0.000 0.216 356 P C 2.133 179.365 177.300 -0.114 0.000 1.150 356 P CA 1.656 64.688 63.100 -0.113 0.000 0.837 356 P CB -0.218 31.482 31.700 0.000 0.000 0.786 357 L N -0.766 120.430 121.223 -0.044 0.000 2.093 357 L HA -0.116 4.226 4.340 0.004 0.000 0.208 357 L C 2.714 179.602 176.870 0.031 0.000 1.085 357 L CA 1.552 56.400 54.840 0.013 0.000 0.755 357 L CB -1.136 40.949 42.059 0.044 0.000 0.904 357 L HN -0.055 nan 8.230 nan 0.000 0.435 358 A N 0.057 122.841 122.820 -0.059 0.000 1.872 358 A HA -0.223 4.099 4.320 0.004 0.000 0.214 358 A C 2.388 179.881 177.584 -0.151 0.000 1.187 358 A CA 1.724 53.718 52.037 -0.072 0.000 0.614 358 A CB -0.394 18.364 19.000 -0.403 0.000 0.826 358 A HN 0.287 nan 8.150 nan 0.000 0.442 359 K N -0.194 119.932 120.400 -0.458 0.000 2.032 359 K HA -0.230 4.092 4.320 0.004 0.000 0.209 359 K C 2.124 178.668 176.600 -0.094 0.000 1.048 359 K CA 1.784 57.833 56.287 -0.397 0.000 0.927 359 K CB -0.218 31.922 32.500 -0.600 0.000 0.712 359 K HN 0.604 nan 8.250 nan 0.000 0.441 360 E N -0.262 119.913 120.200 -0.040 0.000 2.058 360 E HA -0.237 4.115 4.350 0.004 0.000 0.194 360 E C 1.940 178.604 176.600 0.106 0.000 0.997 360 E CA 1.500 57.927 56.400 0.045 0.000 0.801 360 E CB -0.238 29.491 29.700 0.048 0.000 0.746 360 E HN 0.370 nan 8.360 nan 0.000 0.450 361 F N 1.428 121.395 119.950 0.028 0.000 2.069 361 F HA -0.196 4.334 4.527 0.004 0.000 0.298 361 F C 2.046 177.910 175.800 0.107 0.000 1.113 361 F CA 1.531 59.580 58.000 0.082 0.000 1.214 361 F CB -0.388 38.673 39.000 0.102 0.000 0.978 361 F HN -0.010 nan 8.300 nan 0.000 0.474 362 L N 0.013 121.187 121.223 -0.082 0.000 2.083 362 L HA -0.228 4.114 4.340 0.004 0.000 0.209 362 L C 2.191 179.077 176.870 0.027 0.000 1.083 362 L CA 1.422 56.240 54.840 -0.036 0.000 0.752 362 L CB -0.967 41.194 42.059 0.170 0.000 0.899 362 L HN 0.109 nan 8.230 nan 0.000 0.433 363 D N -0.088 120.370 120.400 0.096 0.000 2.123 363 D HA -0.207 4.436 4.640 0.004 0.000 0.196 363 D C 2.319 178.647 176.300 0.046 0.000 0.992 363 D CA 1.210 55.327 54.000 0.194 0.000 0.833 363 D CB -0.166 40.829 40.800 0.324 0.000 0.954 363 D HN 0.396 nan 8.370 nan 0.000 0.455 364 Q N -0.842 118.913 119.800 -0.074 0.000 2.050 364 Q HA -0.185 4.157 4.340 0.004 0.000 0.202 364 Q C 2.087 177.861 176.000 -0.377 0.000 0.980 364 Q CA 1.147 56.862 55.803 -0.145 0.000 0.840 364 Q CB -0.268 28.436 28.738 -0.057 0.000 0.898 364 Q HN 0.385 nan 8.270 nan 0.000 0.424 365 Y N -0.029 119.787 120.300 -0.807 0.000 2.114 365 Y HA -0.308 4.245 4.550 0.004 0.000 0.284 365 Y C 1.729 177.138 175.900 -0.819 0.000 1.143 365 Y CA 1.629 58.991 58.100 -1.230 0.000 1.135 365 Y CB -0.450 37.218 38.460 -1.319 0.000 0.980 365 Y HN 0.099 nan 8.280 nan 0.000 0.499 366 Y N -0.199 119.686 120.300 -0.691 0.000 2.224 366 Y HA -0.223 4.329 4.550 0.004 0.000 0.289 366 Y C 2.816 178.452 175.900 -0.441 0.000 1.146 366 Y CA 1.772 59.456 58.100 -0.693 0.000 1.182 366 Y CB -0.665 37.224 38.460 -0.951 0.000 0.983 366 Y HN 0.087 nan 8.280 nan 0.000 0.524 367 S N -0.430 115.191 115.700 -0.131 0.000 2.359 367 S HA -0.264 4.208 4.470 0.004 0.000 0.224 367 S C 2.303 176.789 174.600 -0.191 0.000 1.035 367 S CA 1.586 59.729 58.200 -0.095 0.000 1.018 367 S CB -0.769 62.361 63.200 -0.117 0.000 0.876 367 S HN 0.660 nan 8.310 nan 0.000 0.448 368 S N 2.534 118.055 115.700 -0.299 0.000 2.383 368 S HA -0.113 4.360 4.470 0.004 0.000 0.229 368 S C 1.714 176.160 174.600 -0.256 0.000 1.030 368 S CA 1.318 59.385 58.200 -0.221 0.000 1.002 368 S CB -0.888 62.210 63.200 -0.170 0.000 0.829 368 S HN 0.730 nan 8.310 nan 0.000 0.467 369 I N -2.329 117.968 120.570 -0.454 0.000 3.810 369 I HA 0.368 4.540 4.170 0.004 0.000 0.322 369 I C 0.138 176.134 176.117 -0.202 0.000 1.288 369 I CA -0.348 60.735 61.300 -0.361 0.000 1.143 369 I CB -0.526 37.141 38.000 -0.555 0.000 1.012 369 I HN 0.025 nan 8.210 nan 0.000 0.423 370 K N 1.747 122.061 120.400 -0.144 0.000 3.096 370 K HA -0.146 4.176 4.320 0.004 0.000 0.266 370 K C -0.113 176.477 176.600 -0.017 0.000 1.043 370 K CA 0.336 56.589 56.287 -0.058 0.000 0.758 370 K CB -0.998 31.476 32.500 -0.043 0.000 1.260 370 K HN 0.478 nan 8.250 nan 0.000 0.481 371 R N 0.059 120.558 120.500 -0.002 0.000 2.659 371 R HA 0.157 4.500 4.340 0.004 0.000 0.418 371 R C -0.238 176.133 176.300 0.117 0.000 1.076 371 R CA -0.418 55.729 56.100 0.077 0.000 1.093 371 R CB -0.139 30.246 30.300 0.141 0.000 1.400 371 R HN 0.174 nan 8.270 nan 0.000 0.583 372 F N 1.167 121.104 119.950 -0.022 0.000 2.543 372 F HA 0.274 4.803 4.527 0.004 0.000 0.375 372 F C 1.447 177.332 175.800 0.142 0.000 1.075 372 F CA 1.713 59.723 58.000 0.017 0.000 1.225 372 F CB 0.703 39.690 39.000 -0.021 0.000 1.099 372 F HN 0.550 nan 8.300 nan 0.000 0.561 373 G N 3.139 111.814 108.800 -0.207 0.000 2.179 373 G HA2 -0.303 3.659 3.960 0.004 0.000 0.260 373 G HA3 -0.303 3.659 3.960 0.004 0.000 0.260 373 G C 0.341 175.156 174.900 -0.142 0.000 0.977 373 G CA 0.311 45.240 45.100 -0.284 0.000 0.641 373 G HN 1.197 nan 8.290 nan 0.000 0.533 374 S N -0.323 115.341 115.700 -0.060 0.000 2.580 374 S HA 0.361 4.834 4.470 0.004 0.000 0.266 374 S C 1.430 175.963 174.600 -0.112 0.000 1.354 374 S CA 0.740 58.909 58.200 -0.051 0.000 1.008 374 S CB 1.502 64.705 63.200 0.005 0.000 0.898 374 S HN 0.493 nan 8.310 nan 0.000 0.555 375 K N 0.965 121.318 120.400 -0.078 0.000 2.074 375 K HA -0.202 4.121 4.320 0.004 0.000 0.209 375 K C 2.258 178.801 176.600 -0.096 0.000 1.048 375 K CA 1.512 57.748 56.287 -0.086 0.000 0.926 375 K CB -0.888 31.583 32.500 -0.049 0.000 0.713 375 K HN 0.791 nan 8.250 nan 0.000 0.444 376 A N 0.352 123.138 122.820 -0.057 0.000 1.902 376 A HA -0.222 4.100 4.320 0.004 0.000 0.217 376 A C 2.023 179.461 177.584 -0.243 0.000 1.181 376 A CA 1.714 53.733 52.037 -0.030 0.000 0.623 376 A CB -0.866 18.213 19.000 0.132 0.000 0.818 376 A HN 0.607 nan 8.150 nan 0.000 0.443 377 H N -1.330 117.339 119.070 -0.668 0.000 2.293 377 H HA -0.135 4.423 4.556 0.004 0.000 0.300 377 H C 2.046 176.992 175.328 -0.637 0.000 1.082 377 H CA 1.604 56.915 56.048 -1.228 0.000 1.308 377 H CB -0.068 29.098 29.762 -0.993 0.000 1.375 377 H HN 0.311 nan 8.280 nan 0.000 0.495 378 M N 0.921 120.238 119.600 -0.471 0.000 2.117 378 M HA -0.151 4.331 4.480 0.004 0.000 0.262 378 M C 1.715 177.878 176.300 -0.227 0.000 1.065 378 M CA 1.189 56.252 55.300 -0.396 0.000 1.114 378 M CB -0.846 31.576 32.600 -0.295 0.000 1.361 378 M HN 0.332 nan 8.290 nan 0.000 0.408 379 D N -0.358 119.944 120.400 -0.164 0.000 2.117 379 D HA -0.154 4.488 4.640 0.004 0.000 0.197 379 D C 2.113 178.381 176.300 -0.053 0.000 0.987 379 D CA 1.106 55.055 54.000 -0.086 0.000 0.829 379 D CB -0.260 40.510 40.800 -0.050 0.000 0.961 379 D HN 0.139 nan 8.370 nan 0.000 0.460 380 R N 0.722 121.187 120.500 -0.058 0.000 2.073 380 R HA -0.020 4.322 4.340 0.004 0.000 0.234 380 R C 2.329 178.641 176.300 0.021 0.000 1.134 380 R CA 0.924 57.038 56.100 0.024 0.000 0.952 380 R CB -0.834 29.538 30.300 0.120 0.000 0.850 380 R HN 0.182 nan 8.270 nan 0.000 0.433 381 L N 0.212 121.412 121.223 -0.039 0.000 1.990 381 L HA -0.222 4.121 4.340 0.004 0.000 0.213 381 L C 2.458 179.385 176.870 0.094 0.000 1.072 381 L CA 2.002 56.856 54.840 0.025 0.000 0.755 381 L CB -0.653 41.363 42.059 -0.071 0.000 0.889 381 L HN 0.287 nan 8.230 nan 0.000 0.432 382 E N 0.533 120.732 120.200 -0.001 0.000 2.058 382 E HA -0.289 4.064 4.350 0.004 0.000 0.194 382 E C 1.993 178.582 176.600 -0.018 0.000 0.997 382 E CA 1.813 58.196 56.400 -0.029 0.000 0.801 382 E CB -0.110 29.556 29.700 -0.057 0.000 0.746 382 E HN 0.404 nan 8.360 nan 0.000 0.450 383 E N -0.532 119.670 120.200 0.003 0.000 2.058 383 E HA -0.184 4.168 4.350 0.004 0.000 0.194 383 E C 2.050 178.671 176.600 0.035 0.000 0.997 383 E CA 1.676 58.089 56.400 0.020 0.000 0.801 383 E CB -0.030 29.694 29.700 0.040 0.000 0.746 383 E HN 0.209 nan 8.360 nan 0.000 0.450 384 V N 1.952 121.894 119.914 0.047 0.000 2.343 384 V HA -0.298 3.824 4.120 0.004 0.000 0.247 384 V C 2.434 178.556 176.094 0.046 0.000 1.051 384 V CA 2.094 64.396 62.300 0.004 0.000 1.036 384 V CB -0.899 30.837 31.823 -0.145 0.000 0.654 384 V HN 0.448 nan 8.190 nan 0.000 0.451 385 N N 0.165 118.912 118.700 0.080 0.000 2.018 385 N HA -0.266 4.476 4.740 0.004 0.000 0.196 385 N C 1.996 177.395 175.510 -0.184 0.000 1.043 385 N CA 1.842 54.727 53.050 -0.274 0.000 0.856 385 N CB -0.079 38.083 38.487 -0.543 0.000 1.042 385 N HN 0.468 nan 8.380 nan 0.000 0.423 386 K N 0.653 120.987 120.400 -0.109 0.000 2.063 386 K HA -0.198 4.124 4.320 0.004 0.000 0.208 386 K C 2.039 178.624 176.600 -0.025 0.000 1.048 386 K CA 1.386 57.632 56.287 -0.068 0.000 0.928 386 K CB -0.177 32.298 32.500 -0.042 0.000 0.713 386 K HN 0.353 nan 8.250 nan 0.000 0.442 387 E N 0.914 121.123 120.200 0.014 0.000 2.077 387 E HA -0.173 4.179 4.350 0.004 0.000 0.193 387 E C 1.993 178.634 176.600 0.070 0.000 0.989 387 E CA 0.923 57.358 56.400 0.058 0.000 0.800 387 E CB 0.014 29.782 29.700 0.113 0.000 0.746 387 E HN 0.227 nan 8.360 nan 0.000 0.452 388 I N 1.243 121.855 120.570 0.071 0.000 2.127 388 I HA -0.305 3.867 4.170 0.004 0.000 0.241 388 I C 2.541 178.675 176.117 0.029 0.000 1.075 388 I CA 1.821 63.171 61.300 0.084 0.000 1.334 388 I CB -0.469 37.597 38.000 0.110 0.000 1.040 388 I HN 0.234 nan 8.210 nan 0.000 0.405 389 E N 0.523 120.708 120.200 -0.024 0.000 2.153 389 E HA -0.220 4.132 4.350 0.004 0.000 0.194 389 E C 2.056 178.646 176.600 -0.016 0.000 0.988 389 E CA 1.777 58.155 56.400 -0.037 0.000 0.811 389 E CB -0.416 29.236 29.700 -0.079 0.000 0.746 389 E HN 0.363 nan 8.360 nan 0.000 0.466 390 S N -0.575 115.121 115.700 -0.007 0.000 2.388 390 S HA -0.065 4.407 4.470 0.004 0.000 0.223 390 S C 2.016 176.623 174.600 0.012 0.000 1.034 390 S CA 1.376 59.576 58.200 0.001 0.000 0.963 390 S CB -0.519 62.682 63.200 0.001 0.000 0.827 390 S HN 0.565 nan 8.310 nan 0.000 0.481 391 T N -3.270 111.299 114.554 0.026 0.000 3.010 391 T HA 0.382 4.734 4.350 0.004 0.000 0.257 391 T C 0.794 175.514 174.700 0.033 0.000 1.020 391 T CA 0.861 62.979 62.100 0.029 0.000 0.938 391 T CB 0.036 68.927 68.868 0.038 0.000 1.049 391 T HN 0.317 nan 8.240 nan 0.000 0.522 392 S N -0.482 115.244 115.700 0.043 0.000 2.765 392 S HA -0.143 4.329 4.470 0.004 0.000 0.266 392 S C 0.302 174.946 174.600 0.073 0.000 1.302 392 S CA 1.421 59.650 58.200 0.048 0.000 1.274 392 S CB -1.913 61.304 63.200 0.029 0.000 1.559 392 S HN 0.990 nan 8.310 nan 0.000 0.658 393 T N -0.728 113.883 114.554 0.095 0.000 2.618 393 T HA 0.740 5.092 4.350 0.004 0.000 0.293 393 T C -1.891 172.957 174.700 0.247 0.000 1.093 393 T CA 0.006 62.181 62.100 0.125 0.000 1.061 393 T CB 1.516 70.390 68.868 0.009 0.000 1.498 393 T HN 0.654 nan 8.240 nan 0.000 0.494 394 Y N -0.679 119.627 120.300 0.011 0.000 2.689 394 Y HA 0.782 5.334 4.550 0.004 0.000 0.333 394 Y C -1.398 174.514 175.900 0.020 0.000 1.208 394 Y CA -1.288 56.830 58.100 0.030 0.000 1.055 394 Y CB 0.997 39.496 38.460 0.065 0.000 1.304 394 Y HN 0.338 nan 8.280 nan 0.000 0.455 395 Q N 2.387 122.207 119.800 0.033 0.000 2.282 395 Q HA 0.470 4.812 4.340 0.004 0.000 0.260 395 Q C -0.896 175.127 176.000 0.038 0.000 0.964 395 Q CA -0.770 55.006 55.803 -0.044 0.000 0.880 395 Q CB 2.718 31.470 28.738 0.024 0.000 1.286 395 Q HN 0.785 nan 8.270 nan 0.000 0.445 396 L N 2.297 123.504 121.223 -0.027 0.000 2.397 396 L HA 0.199 4.542 4.340 0.004 0.000 0.271 396 L C 0.750 177.649 176.870 0.048 0.000 1.148 396 L CA -0.521 54.355 54.840 0.059 0.000 0.825 396 L CB 0.317 42.385 42.059 0.015 0.000 1.117 396 L HN 0.202 nan 8.230 nan 0.000 0.456 397 K N 1.580 122.011 120.400 0.051 0.000 2.276 397 K HA 0.017 4.340 4.320 0.004 0.000 0.259 397 K C 0.499 177.082 176.600 -0.028 0.000 1.001 397 K CA -0.246 56.047 56.287 0.010 0.000 0.927 397 K CB 0.529 33.028 32.500 -0.002 0.000 0.969 397 K HN 0.449 nan 8.250 nan 0.000 0.490 398 D N 0.818 121.203 120.400 -0.025 0.000 2.123 398 D HA -0.155 4.487 4.640 0.004 0.000 0.196 398 D C 1.665 177.940 176.300 -0.042 0.000 0.992 398 D CA 2.112 56.090 54.000 -0.037 0.000 0.833 398 D CB -0.275 40.511 40.800 -0.023 0.000 0.954 398 D HN 0.738 nan 8.370 nan 0.000 0.455 399 T N -0.909 113.620 114.554 -0.043 0.000 2.759 399 T HA -0.164 4.189 4.350 0.004 0.000 0.269 399 T C 1.798 176.431 174.700 -0.111 0.000 1.042 399 T CA 1.256 63.337 62.100 -0.033 0.000 1.140 399 T CB -0.380 68.487 68.868 -0.002 0.000 0.864 399 T HN 0.228 nan 8.240 nan 0.000 0.455 400 E N 0.706 120.749 120.200 -0.261 0.000 2.152 400 E HA 0.104 4.457 4.350 0.004 0.000 0.192 400 E C 2.059 178.728 176.600 0.115 0.000 0.983 400 E CA 0.566 56.824 56.400 -0.236 0.000 0.818 400 E CB -0.241 29.376 29.700 -0.138 0.000 0.758 400 E HN 0.317 nan 8.360 nan 0.000 0.467 401 L N 0.945 122.162 121.223 -0.009 0.000 2.046 401 L HA -0.141 4.202 4.340 0.004 0.000 0.208 401 L C 1.985 178.825 176.870 -0.049 0.000 1.077 401 L CA 1.495 56.280 54.840 -0.092 0.000 0.747 401 L CB -0.122 41.835 42.059 -0.170 0.000 0.896 401 L HN 0.089 nan 8.230 nan 0.000 0.432 402 I N -1.744 118.829 120.570 0.006 0.000 2.179 402 I HA -0.331 3.841 4.170 0.004 0.000 0.242 402 I C 2.352 178.564 176.117 0.157 0.000 1.088 402 I CA 1.687 63.010 61.300 0.038 0.000 1.357 402 I CB -0.506 37.514 38.000 0.034 0.000 1.051 402 I HN 0.343 nan 8.210 nan 0.000 0.409 403 Y N 1.657 122.040 120.300 0.139 0.000 2.128 403 Y HA -0.255 4.297 4.550 0.004 0.000 0.284 403 Y C 2.396 178.495 175.900 0.331 0.000 1.154 403 Y CA 1.785 60.053 58.100 0.280 0.000 1.149 403 Y CB -0.923 37.706 38.460 0.281 0.000 0.976 403 Y HN 0.111 nan 8.280 nan 0.000 0.505 404 G N -0.199 108.799 108.800 0.330 0.000 2.446 404 G HA2 -0.297 3.665 3.960 0.004 0.000 0.217 404 G HA3 -0.297 3.665 3.960 0.004 0.000 0.217 404 G C 1.812 176.681 174.900 -0.052 0.000 1.168 404 G CA 1.220 46.413 45.100 0.155 0.000 0.771 404 G HN 0.644 nan 8.290 nan 0.000 0.551 405 A N 0.662 123.439 122.820 -0.072 0.000 1.898 405 A HA 0.022 4.344 4.320 0.004 0.000 0.216 405 A C 2.310 179.913 177.584 0.032 0.000 1.181 405 A CA 1.986 53.962 52.037 -0.101 0.000 0.620 405 A CB -0.352 18.599 19.000 -0.082 0.000 0.819 405 A HN 0.382 nan 8.150 nan 0.000 0.442 406 K N -1.316 119.152 120.400 0.113 0.000 2.057 406 K HA -0.171 4.152 4.320 0.004 0.000 0.207 406 K C 1.938 178.590 176.600 0.087 0.000 1.049 406 K CA 1.774 58.201 56.287 0.233 0.000 0.931 406 K CB -0.297 32.368 32.500 0.275 0.000 0.714 406 K HN 0.645 nan 8.250 nan 0.000 0.440 407 H N -0.224 118.762 119.070 -0.140 0.000 2.428 407 H HA 0.038 4.596 4.556 0.004 0.000 0.296 407 H C 1.871 177.064 175.328 -0.225 0.000 1.062 407 H CA 1.193 57.056 56.048 -0.308 0.000 1.350 407 H CB -0.078 29.390 29.762 -0.489 0.000 1.403 407 H HN 0.251 nan 8.280 nan 0.000 0.533 408 A N 0.408 123.136 122.820 -0.153 0.000 1.902 408 A HA -0.210 4.112 4.320 0.004 0.000 0.217 408 A C 2.048 179.624 177.584 -0.013 0.000 1.181 408 A CA 1.512 53.358 52.037 -0.319 0.000 0.623 408 A CB -0.942 17.485 19.000 -0.954 0.000 0.818 408 A HN 0.603 nan 8.150 nan 0.000 0.443 409 W N 0.834 122.108 121.300 -0.044 0.000 2.379 409 W HA -0.109 4.553 4.660 0.004 0.000 0.307 409 W C 2.349 178.819 176.519 -0.083 0.000 1.200 409 W CA 1.459 58.829 57.345 0.042 0.000 1.297 409 W CB -0.768 28.717 29.460 0.042 0.000 1.140 409 W HN 0.360 nan 8.180 nan 0.000 0.507 410 R N 0.287 120.679 120.500 -0.180 0.000 2.117 410 R HA -0.210 4.132 4.340 0.004 0.000 0.243 410 R C 1.472 177.581 176.300 -0.318 0.000 1.143 410 R CA 1.920 57.671 56.100 -0.581 0.000 0.968 410 R CB -0.539 28.989 30.300 -1.286 0.000 0.863 410 R HN 0.111 nan 8.270 nan 0.000 0.444 411 N N -0.025 118.561 118.700 -0.190 0.000 2.398 411 N HA 0.034 4.777 4.740 0.004 0.000 0.188 411 N C -0.527 174.946 175.510 -0.062 0.000 1.122 411 N CA 0.568 53.541 53.050 -0.127 0.000 0.866 411 N CB 0.701 39.127 38.487 -0.103 0.000 0.970 411 N HN 0.156 nan 8.380 nan 0.000 0.462 412 A N 1.010 123.843 122.820 0.021 0.000 2.544 412 A HA 0.198 4.521 4.320 0.004 0.000 0.301 412 A C 1.413 178.998 177.584 0.002 0.000 1.368 412 A CA -0.288 51.775 52.037 0.044 0.000 1.045 412 A CB -0.162 18.925 19.000 0.145 0.000 1.129 412 A HN 0.254 nan 8.150 nan 0.000 0.540 413 S N 2.702 118.365 115.700 -0.062 0.000 2.442 413 S HA -0.152 4.320 4.470 0.004 0.000 0.236 413 S C 1.453 176.020 174.600 -0.055 0.000 1.007 413 S CA 1.040 59.203 58.200 -0.062 0.000 0.965 413 S CB -0.222 62.910 63.200 -0.114 0.000 0.773 413 S HN 0.748 nan 8.310 nan 0.000 0.504 414 R N -0.265 120.172 120.500 -0.105 0.000 2.310 414 R HA 0.250 4.592 4.340 0.004 0.000 0.202 414 R C 0.165 176.486 176.300 0.035 0.000 0.933 414 R CA 0.066 56.118 56.100 -0.081 0.000 1.054 414 R CB -0.205 29.855 30.300 -0.398 0.000 0.985 414 R HN 0.442 nan 8.270 nan 0.000 0.489 415 C N 0.313 119.622 119.300 0.015 0.000 2.255 415 C HA 0.244 4.706 4.460 0.004 0.000 0.326 415 C C 1.859 176.826 174.990 -0.038 0.000 1.258 415 C CA -0.735 58.316 59.018 0.055 0.000 1.676 415 C CB 0.653 28.494 27.740 0.170 0.000 2.314 415 C HN 0.267 nan 8.230 nan 0.000 0.509 416 V N 5.857 125.705 119.914 -0.109 0.000 3.217 416 V HA 0.166 4.288 4.120 0.004 0.000 0.264 416 V C 1.856 177.984 176.094 0.058 0.000 1.135 416 V CA 2.265 64.411 62.300 -0.257 0.000 1.142 416 V CB -0.147 31.544 31.823 -0.219 0.000 0.754 416 V HN 1.081 nan 8.190 nan 0.000 0.484 417 G N -0.825 108.044 108.800 0.116 0.000 3.314 417 G HA2 0.027 3.989 3.960 0.004 0.000 0.238 417 G HA3 0.027 3.989 3.960 0.004 0.000 0.238 417 G C 1.288 176.238 174.900 0.082 0.000 1.184 417 G CA -0.318 44.862 45.100 0.133 0.000 0.806 417 G HN 0.427 nan 8.290 nan 0.000 0.536 418 R N -0.235 120.265 120.500 -0.001 0.000 2.316 418 R HA 0.161 4.503 4.340 0.004 0.000 0.202 418 R C 2.058 177.872 176.300 -0.810 0.000 1.029 418 R CA 0.008 55.850 56.100 -0.431 0.000 1.018 418 R CB -0.164 29.994 30.300 -0.236 0.000 0.888 418 R HN 0.441 nan 8.270 nan 0.000 0.471 419 I N 1.081 121.271 120.570 -0.633 0.000 2.399 419 I HA -0.306 3.867 4.170 0.004 0.000 0.254 419 I C 1.373 177.295 176.117 -0.326 0.000 1.146 419 I CA 1.430 62.455 61.300 -0.459 0.000 1.412 419 I CB 0.162 38.114 38.000 -0.081 0.000 1.076 419 I HN 0.202 nan 8.210 nan 0.000 0.432 420 Q N 0.417 119.985 119.800 -0.387 0.000 2.403 420 Q HA -0.107 4.236 4.340 0.004 0.000 0.203 420 Q C 1.604 177.099 176.000 -0.842 0.000 0.932 420 Q CA 0.513 56.081 55.803 -0.393 0.000 0.945 420 Q CB -0.203 28.479 28.738 -0.092 0.000 1.045 420 Q HN 0.807 nan 8.270 nan 0.000 0.511 421 W N 0.874 121.456 121.300 -1.196 0.000 2.350 421 W HA -0.153 4.509 4.660 0.004 0.000 0.289 421 W C 1.296 177.459 176.519 -0.593 0.000 1.215 421 W CA 1.402 57.860 57.345 -1.478 0.000 1.236 421 W CB -1.129 27.662 29.460 -1.114 0.000 1.130 421 W HN 0.157 nan 8.180 nan 0.000 0.541 422 S N 0.456 115.270 115.700 -1.477 0.000 2.561 422 S HA -0.009 4.464 4.470 0.004 0.000 0.225 422 S C 0.884 175.187 174.600 -0.495 0.000 0.977 422 S CA 0.358 57.813 58.200 -1.242 0.000 0.926 422 S CB -0.356 61.934 63.200 -1.516 0.000 0.769 422 S HN 0.307 nan 8.310 nan 0.000 0.533 423 K N 0.953 121.164 120.400 -0.315 0.000 2.357 423 K HA 0.507 4.829 4.320 0.004 0.000 0.251 423 K C -1.575 175.103 176.600 0.131 0.000 1.069 423 K CA -0.772 55.473 56.287 -0.070 0.000 0.994 423 K CB 0.405 32.894 32.500 -0.019 0.000 1.411 423 K HN 0.277 nan 8.250 nan 0.000 0.450 424 L N 3.180 124.465 121.223 0.103 0.000 2.516 424 L HA 0.320 4.662 4.340 0.004 0.000 0.267 424 L C -1.465 175.389 176.870 -0.027 0.000 0.957 424 L CA -0.366 54.562 54.840 0.146 0.000 0.860 424 L CB 2.000 44.214 42.059 0.258 0.000 1.265 424 L HN 0.508 nan 8.230 nan 0.000 0.403 425 Q N 3.170 122.902 119.800 -0.114 0.000 2.294 425 Q HA 0.564 4.906 4.340 0.004 0.000 0.257 425 Q C -1.560 174.083 176.000 -0.595 0.000 0.955 425 Q CA -0.086 55.480 55.803 -0.395 0.000 0.936 425 Q CB 1.235 29.668 28.738 -0.509 0.000 1.188 425 Q HN 0.541 nan 8.270 nan 0.000 0.420 426 V N 6.187 125.767 119.914 -0.557 0.000 2.370 426 V HA 0.405 4.528 4.120 0.004 0.000 0.283 426 V C -0.719 175.022 176.094 -0.589 0.000 1.023 426 V CA -0.550 61.483 62.300 -0.444 0.000 0.857 426 V CB 0.468 32.151 31.823 -0.233 0.000 0.985 426 V HN 0.642 nan 8.190 nan 0.000 0.443 427 F N 2.688 122.509 119.950 -0.215 0.000 2.405 427 F HA 0.372 4.901 4.527 0.004 0.000 0.355 427 F C 0.524 176.161 175.800 -0.272 0.000 1.121 427 F CA -1.026 56.846 58.000 -0.214 0.000 1.112 427 F CB 0.961 39.849 39.000 -0.187 0.000 1.126 427 F HN 0.411 nan 8.300 nan 0.000 0.481 428 D N 3.169 123.536 120.400 -0.055 0.000 2.365 428 D HA 0.375 5.017 4.640 0.004 0.000 0.237 428 D C 0.046 176.167 176.300 -0.298 0.000 1.190 428 D CA 0.101 53.995 54.000 -0.177 0.000 0.867 428 D CB 1.146 41.885 40.800 -0.101 0.000 1.050 428 D HN 0.624 nan 8.370 nan 0.000 0.491 429 A N 4.591 127.054 122.820 -0.596 0.000 2.701 429 A HA 0.174 4.497 4.320 0.004 0.000 0.297 429 A C 1.457 178.724 177.584 -0.528 0.000 1.197 429 A CA -0.411 51.010 52.037 -1.028 0.000 0.963 429 A CB 0.040 17.859 19.000 -1.968 0.000 1.175 429 A HN 0.535 nan 8.150 nan 0.000 0.531 430 R N 0.476 120.807 120.500 -0.282 0.000 2.307 430 R HA -0.041 4.301 4.340 0.004 0.000 0.199 430 R C 0.586 176.833 176.300 -0.088 0.000 1.000 430 R CA 1.042 57.044 56.100 -0.162 0.000 1.023 430 R CB 0.090 30.347 30.300 -0.072 0.000 0.908 430 R HN 0.632 nan 8.270 nan 0.000 0.473 431 D N -0.710 119.670 120.400 -0.032 0.000 2.339 431 D HA -0.054 4.588 4.640 0.004 0.000 0.217 431 D C 0.239 176.618 176.300 0.132 0.000 1.050 431 D CA -0.279 53.757 54.000 0.059 0.000 0.856 431 D CB -0.455 40.402 40.800 0.095 0.000 0.922 431 D HN -0.016 nan 8.370 nan 0.000 0.518 432 C N 1.290 120.665 119.300 0.125 0.000 2.644 432 C HA 0.471 4.933 4.460 0.004 0.000 0.417 432 C C 1.861 177.059 174.990 0.345 0.000 1.304 432 C CA 0.683 59.881 59.018 0.301 0.000 2.035 432 C CB 0.071 28.052 27.740 0.402 0.000 2.673 432 C HN 0.563 nan 8.230 nan 0.000 0.602 433 T N 0.424 115.215 114.554 0.395 0.000 2.966 433 T HA 0.257 4.610 4.350 0.004 0.000 0.254 433 T C 0.385 175.272 174.700 0.313 0.000 0.961 433 T CA 0.637 62.979 62.100 0.403 0.000 0.915 433 T CB -0.106 68.909 68.868 0.244 0.000 1.186 433 T HN 0.854 nan 8.240 nan 0.000 0.505 434 T N -1.702 113.021 114.554 0.281 0.000 2.887 434 T HA 0.818 5.171 4.350 0.004 0.000 0.292 434 T C 1.417 176.222 174.700 0.175 0.000 1.087 434 T CA -0.255 61.956 62.100 0.184 0.000 1.009 434 T CB 1.450 70.437 68.868 0.199 0.000 1.203 434 T HN 0.082 nan 8.240 nan 0.000 0.518 435 A N -0.021 122.884 122.820 0.142 0.000 1.933 435 A HA -0.031 4.291 4.320 0.004 0.000 0.218 435 A C 1.997 179.582 177.584 0.002 0.000 1.175 435 A CA 1.768 53.872 52.037 0.112 0.000 0.628 435 A CB -1.469 17.662 19.000 0.218 0.000 0.814 435 A HN 1.000 nan 8.150 nan 0.000 0.444 436 H N -0.624 118.505 119.070 0.098 0.000 2.353 436 H HA -0.031 4.528 4.556 0.004 0.000 0.300 436 H C 2.374 177.703 175.328 0.002 0.000 1.090 436 H CA 1.632 57.661 56.048 -0.032 0.000 1.327 436 H CB -0.333 29.505 29.762 0.128 0.000 1.383 436 H HN 0.484 nan 8.280 nan 0.000 0.508 437 G N 0.148 109.081 108.800 0.222 0.000 2.446 437 G HA2 -0.281 3.681 3.960 0.004 0.000 0.217 437 G HA3 -0.281 3.681 3.960 0.004 0.000 0.217 437 G C 1.613 176.701 174.900 0.314 0.000 1.168 437 G CA 1.162 46.407 45.100 0.241 0.000 0.771 437 G HN 0.292 nan 8.290 nan 0.000 0.551 438 M N -0.469 119.275 119.600 0.241 0.000 2.080 438 M HA 0.020 4.502 4.480 0.004 0.000 0.260 438 M C 2.349 178.726 176.300 0.129 0.000 1.068 438 M CA 1.419 56.825 55.300 0.177 0.000 1.109 438 M CB -0.543 31.905 32.600 -0.253 0.000 1.342 438 M HN 0.269 nan 8.290 nan 0.000 0.405 439 F N 1.494 121.262 119.950 -0.303 0.000 2.091 439 F HA -0.322 4.207 4.527 0.004 0.000 0.299 439 F C 2.129 177.826 175.800 -0.172 0.000 1.103 439 F CA 2.152 59.894 58.000 -0.430 0.000 1.228 439 F CB -0.297 38.034 39.000 -1.115 0.000 0.984 439 F HN 0.175 nan 8.300 nan 0.000 0.477 440 N N -0.623 117.956 118.700 -0.201 0.000 2.084 440 N HA -0.252 4.490 4.740 0.004 0.000 0.190 440 N C 1.821 177.181 175.510 -0.249 0.000 1.030 440 N CA 1.965 54.848 53.050 -0.278 0.000 0.849 440 N CB -0.685 37.709 38.487 -0.155 0.000 1.012 440 N HN 0.489 nan 8.380 nan 0.000 0.423 441 Y N 0.293 120.553 120.300 -0.067 0.000 2.165 441 Y HA -0.103 4.449 4.550 0.004 0.000 0.286 441 Y C 2.103 177.952 175.900 -0.085 0.000 1.155 441 Y CA 1.127 59.194 58.100 -0.054 0.000 1.164 441 Y CB -0.067 38.453 38.460 0.100 0.000 0.978 441 Y HN 0.136 nan 8.280 nan 0.000 0.513 442 I N -1.721 118.917 120.570 0.113 0.000 2.286 442 I HA -0.320 3.852 4.170 0.004 0.000 0.245 442 I C 2.309 178.345 176.117 -0.135 0.000 1.104 442 I CA 0.663 61.965 61.300 0.003 0.000 1.397 442 I CB -0.475 37.526 38.000 0.002 0.000 1.072 442 I HN 0.307 nan 8.210 nan 0.000 0.417 443 C N 1.004 120.108 119.300 -0.326 0.000 2.413 443 C HA -0.167 4.296 4.460 0.004 0.000 0.276 443 C C 2.642 177.530 174.990 -0.170 0.000 1.236 443 C CA 1.031 59.855 59.018 -0.324 0.000 1.735 443 C CB -1.412 26.009 27.740 -0.532 0.000 2.031 443 C HN 0.556 nan 8.230 nan 0.000 0.474 444 N N -0.188 118.397 118.700 -0.192 0.000 2.166 444 N HA -0.151 4.591 4.740 0.004 0.000 0.186 444 N C 1.435 176.854 175.510 -0.151 0.000 1.019 444 N CA 1.543 54.476 53.050 -0.194 0.000 0.856 444 N CB -0.870 37.434 38.487 -0.306 0.000 0.993 444 N HN 0.783 nan 8.380 nan 0.000 0.426 445 H N 0.213 119.141 119.070 -0.236 0.000 2.321 445 H HA 0.009 4.567 4.556 0.004 0.000 0.300 445 H C 1.810 177.180 175.328 0.071 0.000 1.087 445 H CA 1.356 57.352 56.048 -0.087 0.000 1.319 445 H CB 0.133 29.889 29.762 -0.009 0.000 1.379 445 H HN -0.096 nan 8.280 nan 0.000 0.501 446 V N 0.962 121.023 119.914 0.246 0.000 2.343 446 V HA -0.236 3.887 4.120 0.004 0.000 0.247 446 V C 2.482 178.656 176.094 0.133 0.000 1.051 446 V CA 2.207 64.607 62.300 0.167 0.000 1.036 446 V CB -0.480 31.356 31.823 0.021 0.000 0.654 446 V HN 0.404 nan 8.190 nan 0.000 0.451 447 K N -1.031 119.419 120.400 0.083 0.000 2.062 447 K HA -0.202 4.120 4.320 0.004 0.000 0.205 447 K C 2.249 178.907 176.600 0.097 0.000 1.051 447 K CA 1.633 57.956 56.287 0.060 0.000 0.941 447 K CB -0.303 32.209 32.500 0.019 0.000 0.719 447 K HN 0.523 nan 8.250 nan 0.000 0.440 448 Y N 0.698 121.015 120.300 0.029 0.000 2.145 448 Y HA -0.215 4.337 4.550 0.004 0.000 0.286 448 Y C 1.948 177.914 175.900 0.110 0.000 1.145 448 Y CA 1.830 59.977 58.100 0.078 0.000 1.148 448 Y CB -0.340 38.202 38.460 0.137 0.000 0.981 448 Y HN 0.134 nan 8.280 nan 0.000 0.507 449 A N -0.842 122.136 122.820 0.264 0.000 1.930 449 A HA -0.134 4.188 4.320 0.004 0.000 0.217 449 A C 2.186 179.829 177.584 0.098 0.000 1.175 449 A CA 2.082 54.240 52.037 0.202 0.000 0.627 449 A CB -1.229 17.960 19.000 0.314 0.000 0.815 449 A HN 0.516 nan 8.150 nan 0.000 0.443 450 T N -0.232 114.378 114.554 0.093 0.000 2.737 450 T HA -0.102 4.251 4.350 0.004 0.000 0.265 450 T C 1.102 175.805 174.700 0.006 0.000 1.038 450 T CA 1.281 63.422 62.100 0.068 0.000 1.144 450 T CB -0.394 68.516 68.868 0.069 0.000 0.866 450 T HN 0.628 nan 8.240 nan 0.000 0.434 451 N N 1.177 119.850 118.700 -0.045 0.000 2.716 451 N HA -0.223 4.519 4.740 0.004 0.000 0.250 451 N C -0.387 175.094 175.510 -0.049 0.000 1.033 451 N CA 0.706 53.704 53.050 -0.086 0.000 0.727 451 N CB -1.548 36.846 38.487 -0.156 0.000 0.950 451 N HN 0.589 nan 8.380 nan 0.000 0.541 452 K N -2.497 117.887 120.400 -0.026 0.000 3.016 452 K HA -0.235 4.087 4.320 0.004 0.000 0.262 452 K C 1.055 177.639 176.600 -0.028 0.000 1.043 452 K CA 0.996 57.270 56.287 -0.023 0.000 0.761 452 K CB -1.789 30.695 32.500 -0.026 0.000 1.230 452 K HN 0.921 nan 8.250 nan 0.000 0.485 453 G N 0.505 109.296 108.800 -0.016 0.000 2.238 453 G HA2 -0.324 3.638 3.960 0.004 0.000 0.217 453 G HA3 -0.324 3.638 3.960 0.004 0.000 0.217 453 G C -0.101 174.784 174.900 -0.025 0.000 0.996 453 G CA 0.111 45.201 45.100 -0.017 0.000 0.632 453 G HN 0.493 nan 8.290 nan 0.000 0.503 454 N N 1.239 119.912 118.700 -0.046 0.000 3.188 454 N HA 0.409 5.152 4.740 0.004 0.000 0.279 454 N C 0.179 175.654 175.510 -0.059 0.000 1.213 454 N CA -0.675 52.330 53.050 -0.076 0.000 1.138 454 N CB -0.129 38.308 38.487 -0.083 0.000 1.417 454 N HN 0.143 nan 8.380 nan 0.000 0.526 455 L N 2.410 123.626 121.223 -0.012 0.000 2.525 455 L HA 0.056 4.399 4.340 0.004 0.000 0.278 455 L C 0.683 177.665 176.870 0.187 0.000 1.218 455 L CA 0.992 55.905 54.840 0.121 0.000 0.878 455 L CB 0.270 42.502 42.059 0.287 0.000 1.127 455 L HN 0.369 nan 8.230 nan 0.000 0.492 456 R N 1.659 122.276 120.500 0.195 0.000 2.534 456 R HA 0.459 4.801 4.340 0.004 0.000 0.301 456 R C -0.532 175.941 176.300 0.290 0.000 0.961 456 R CA -0.713 55.526 56.100 0.232 0.000 0.871 456 R CB 1.663 31.963 30.300 0.000 0.000 1.170 456 R HN 0.571 nan 8.270 nan 0.000 0.446 457 S N 1.373 117.251 115.700 0.296 0.000 2.562 457 S HA 0.468 4.940 4.470 0.004 0.000 0.281 457 S C -0.245 174.410 174.600 0.092 0.000 1.333 457 S CA -0.234 58.038 58.200 0.120 0.000 1.052 457 S CB 1.220 64.454 63.200 0.057 0.000 0.884 457 S HN 0.706 nan 8.310 nan 0.000 0.506 458 A N 2.531 125.355 122.820 0.005 0.000 2.604 458 A HA 0.795 5.118 4.320 0.004 0.000 0.295 458 A C -1.251 176.306 177.584 -0.045 0.000 1.067 458 A CA -0.648 51.317 52.037 -0.119 0.000 0.683 458 A CB 1.143 20.016 19.000 -0.211 0.000 1.281 458 A HN 0.805 nan 8.150 nan 0.000 0.407 459 I N 0.488 121.025 120.570 -0.056 0.000 2.686 459 I HA 0.702 4.875 4.170 0.004 0.000 0.295 459 I C -1.085 175.121 176.117 0.148 0.000 1.114 459 I CA -0.182 61.221 61.300 0.171 0.000 1.038 459 I CB 2.451 40.524 38.000 0.122 0.000 1.238 459 I HN 0.612 nan 8.210 nan 0.000 0.420 460 T N 7.630 122.325 114.554 0.235 0.000 2.807 460 T HA 0.586 4.939 4.350 0.004 0.000 0.279 460 T C -0.488 174.045 174.700 -0.278 0.000 0.993 460 T CA -0.269 61.827 62.100 -0.007 0.000 0.970 460 T CB 1.117 69.997 68.868 0.020 0.000 0.950 460 T HN 0.309 nan 8.240 nan 0.000 0.441 461 I N 3.876 124.169 120.570 -0.462 0.000 2.382 461 I HA 0.413 4.586 4.170 0.004 0.000 0.285 461 I C -0.606 175.188 176.117 -0.537 0.000 1.007 461 I CA -0.696 60.357 61.300 -0.412 0.000 1.142 461 I CB 0.849 38.584 38.000 -0.442 0.000 1.289 461 I HN 0.466 nan 8.210 nan 0.000 0.453 462 F N 6.515 126.388 119.950 -0.128 0.000 2.368 462 F HA 0.437 4.966 4.527 0.004 0.000 0.315 462 F C -1.882 173.784 175.800 -0.222 0.000 1.145 462 F CA -2.256 55.587 58.000 -0.262 0.000 1.095 462 F CB -0.074 38.807 39.000 -0.198 0.000 1.286 462 F HN 0.211 nan 8.300 nan 0.000 0.530 463 P HA -0.004 nan 4.420 nan 0.000 0.266 463 P C -0.989 176.257 177.300 -0.090 0.000 1.195 463 P CA -0.184 62.755 63.100 -0.268 0.000 0.768 463 P CB 0.250 31.620 31.700 -0.550 0.000 0.838 464 Q N 3.044 122.748 119.800 -0.161 0.000 2.454 464 Q HA 0.096 4.439 4.340 0.004 0.000 0.247 464 Q C 0.158 176.041 176.000 -0.194 0.000 1.028 464 Q CA -0.512 55.005 55.803 -0.475 0.000 0.910 464 Q CB 0.643 28.802 28.738 -0.964 0.000 1.276 464 Q HN 0.328 nan 8.270 nan 0.000 0.489 465 R N 0.598 120.986 120.500 -0.187 0.000 2.570 465 R HA -0.008 4.335 4.340 0.004 0.000 0.277 465 R C 0.262 176.519 176.300 -0.072 0.000 1.039 465 R CA 1.050 57.114 56.100 -0.060 0.000 1.065 465 R CB 0.526 30.788 30.300 -0.064 0.000 0.964 465 R HN 0.960 nan 8.270 nan 0.000 0.428 466 T N -0.456 114.100 114.554 0.002 0.000 3.556 466 T HA 0.007 4.359 4.350 0.004 0.000 0.204 466 T C 0.903 175.612 174.700 0.015 0.000 0.896 466 T CA 0.295 62.390 62.100 -0.009 0.000 1.380 466 T CB -0.275 68.586 68.868 -0.012 0.000 1.584 466 T HN 0.717 nan 8.240 nan 0.000 0.411 467 D N 0.773 121.210 120.400 0.062 0.000 2.349 467 D HA 0.299 4.941 4.640 0.004 0.000 0.214 467 D C 1.608 177.951 176.300 0.070 0.000 1.063 467 D CA 0.582 54.624 54.000 0.070 0.000 0.847 467 D CB -0.434 40.424 40.800 0.097 0.000 0.933 467 D HN 0.937 nan 8.370 nan 0.000 0.513 468 G N 0.830 109.674 108.800 0.072 0.000 2.184 468 G HA2 -0.366 3.596 3.960 0.004 0.000 0.264 468 G HA3 -0.366 3.596 3.960 0.004 0.000 0.264 468 G C 1.001 175.920 174.900 0.031 0.000 0.975 468 G CA 0.496 45.621 45.100 0.042 0.000 0.642 468 G HN 0.462 nan 8.290 nan 0.000 0.536 469 K N -0.669 119.769 120.400 0.063 0.000 2.358 469 K HA 0.238 4.560 4.320 0.004 0.000 0.200 469 K C 0.628 177.072 176.600 -0.260 0.000 1.030 469 K CA 0.256 56.496 56.287 -0.079 0.000 1.097 469 K CB 0.370 32.813 32.500 -0.094 0.000 0.862 469 K HN 0.521 nan 8.250 nan 0.000 0.534 470 H N 0.158 119.235 119.070 0.012 0.000 2.549 470 H HA 0.174 4.732 4.556 0.004 0.000 0.253 470 H C -1.048 174.298 175.328 0.029 0.000 1.170 470 H CA -0.707 55.347 56.048 0.009 0.000 0.943 470 H CB 0.282 30.066 29.762 0.038 0.000 1.849 470 H HN -0.022 nan 8.280 nan 0.000 0.603 471 D N 0.375 120.830 120.400 0.092 0.000 2.414 471 D HA 0.019 4.661 4.640 0.004 0.000 0.242 471 D C -0.060 176.298 176.300 0.096 0.000 1.129 471 D CA 0.325 54.408 54.000 0.139 0.000 0.885 471 D CB 0.497 41.350 40.800 0.087 0.000 1.198 471 D HN 0.102 nan 8.370 nan 0.000 0.437 472 F N 2.374 122.362 119.950 0.064 0.000 2.410 472 F HA 0.370 4.900 4.527 0.004 0.000 0.348 472 F C 0.981 176.808 175.800 0.044 0.000 1.106 472 F CA -0.122 57.898 58.000 0.034 0.000 1.163 472 F CB 0.711 39.734 39.000 0.039 0.000 1.129 472 F HN -0.135 nan 8.300 nan 0.000 0.516 473 R N 2.013 122.612 120.500 0.165 0.000 2.584 473 R HA 0.468 4.810 4.340 0.004 0.000 0.276 473 R C -1.685 174.741 176.300 0.210 0.000 1.046 473 R CA -0.932 55.273 56.100 0.176 0.000 0.906 473 R CB 1.859 32.254 30.300 0.159 0.000 1.215 473 R HN 0.351 nan 8.270 nan 0.000 0.449 474 V N 3.194 123.209 119.914 0.168 0.000 2.385 474 V HA 0.139 4.262 4.120 0.004 0.000 0.269 474 V C 0.437 176.705 176.094 0.290 0.000 1.043 474 V CA -0.348 62.061 62.300 0.183 0.000 0.906 474 V CB 1.082 32.955 31.823 0.082 0.000 0.995 474 V HN 0.729 nan 8.190 nan 0.000 0.467 475 W N 2.300 123.651 121.300 0.085 0.000 2.467 475 W HA 0.037 4.700 4.660 0.004 0.000 0.275 475 W C 1.058 177.642 176.519 0.108 0.000 1.239 475 W CA -0.372 57.110 57.345 0.227 0.000 1.266 475 W CB -0.655 29.062 29.460 0.428 0.000 1.112 475 W HN 0.525 nan 8.180 nan 0.000 0.576 476 N N 0.190 118.933 118.700 0.071 0.000 2.454 476 N HA -0.013 4.730 4.740 0.004 0.000 0.254 476 N C 1.368 176.707 175.510 -0.284 0.000 1.228 476 N CA 0.927 53.680 53.050 -0.495 0.000 0.900 476 N CB 0.724 39.022 38.487 -0.314 0.000 1.089 476 N HN -0.077 nan 8.380 nan 0.000 0.449 477 S N 1.224 116.720 115.700 -0.340 0.000 2.406 477 S HA -0.065 4.408 4.470 0.004 0.000 0.228 477 S C 0.330 174.823 174.600 -0.177 0.000 1.020 477 S CA 0.714 58.814 58.200 -0.167 0.000 0.965 477 S CB 0.049 63.196 63.200 -0.088 0.000 0.798 477 S HN 0.663 nan 8.310 nan 0.000 0.488 478 Q N -0.671 118.998 119.800 -0.218 0.000 2.423 478 Q HA 0.529 4.871 4.340 0.004 0.000 0.278 478 Q C 0.302 176.146 176.000 -0.260 0.000 1.097 478 Q CA -0.562 55.106 55.803 -0.225 0.000 0.809 478 Q CB 1.991 30.636 28.738 -0.155 0.000 1.391 478 Q HN 0.111 nan 8.270 nan 0.000 0.428 479 L N 0.516 121.583 121.223 -0.260 0.000 2.083 479 L HA 0.006 4.349 4.340 0.004 0.000 0.209 479 L C 0.498 177.200 176.870 -0.280 0.000 1.083 479 L CA 1.302 56.003 54.840 -0.232 0.000 0.752 479 L CB -0.043 41.880 42.059 -0.228 0.000 0.899 479 L HN 0.488 nan 8.230 nan 0.000 0.433 480 I N -0.145 120.169 120.570 -0.427 0.000 2.410 480 I HA 0.362 4.534 4.170 0.004 0.000 0.286 480 I C -0.302 175.197 176.117 -1.030 0.000 1.009 480 I CA -0.300 60.589 61.300 -0.685 0.000 1.111 480 I CB 1.540 39.071 38.000 -0.782 0.000 1.262 480 I HN 0.058 nan 8.210 nan 0.000 0.443 481 R N 4.239 124.278 120.500 -0.770 0.000 2.710 481 R HA 0.495 4.838 4.340 0.004 0.000 0.270 481 R C -1.718 174.338 176.300 -0.408 0.000 1.021 481 R CA -1.037 54.719 56.100 -0.573 0.000 0.889 481 R CB 2.572 32.735 30.300 -0.227 0.000 1.243 481 R HN 0.382 nan 8.270 nan 0.000 0.464 482 Y N 0.252 120.578 120.300 0.044 0.000 2.334 482 Y HA 0.461 5.013 4.550 0.004 0.000 0.328 482 Y C 0.828 176.790 175.900 0.103 0.000 1.130 482 Y CA -0.727 57.456 58.100 0.138 0.000 1.163 482 Y CB 1.564 40.208 38.460 0.306 0.000 1.207 482 Y HN 0.631 nan 8.280 nan 0.000 0.471 483 A N 1.729 124.706 122.820 0.262 0.000 2.466 483 A HA 0.536 4.858 4.320 0.004 0.000 0.238 483 A C 0.464 177.960 177.584 -0.147 0.000 1.074 483 A CA 0.361 52.402 52.037 0.006 0.000 0.774 483 A CB -0.246 18.780 19.000 0.044 0.000 1.015 483 A HN 0.887 nan 8.150 nan 0.000 0.498 484 G N -0.402 108.186 108.800 -0.352 0.000 2.542 484 G HA2 0.594 4.556 3.960 0.004 0.000 0.311 484 G HA3 0.594 4.556 3.960 0.004 0.000 0.311 484 G C -1.449 173.163 174.900 -0.480 0.000 1.298 484 G CA -0.344 44.573 45.100 -0.304 0.000 0.973 484 G HN 0.555 nan 8.290 nan 0.000 0.487 485 Y N 0.695 121.010 120.300 0.025 0.000 2.346 485 Y HA 0.477 5.029 4.550 0.004 0.000 0.332 485 Y C 0.230 176.128 175.900 -0.004 0.000 0.985 485 Y CA -1.208 56.903 58.100 0.018 0.000 1.112 485 Y CB 2.566 41.036 38.460 0.017 0.000 1.170 485 Y HN 0.437 nan 8.280 nan 0.000 0.447 486 K N 3.500 123.976 120.400 0.126 0.000 2.312 486 K HA 0.232 4.554 4.320 0.004 0.000 0.287 486 K C -0.454 176.186 176.600 0.066 0.000 1.062 486 K CA -0.243 56.086 56.287 0.069 0.000 0.934 486 K CB 0.551 33.073 32.500 0.038 0.000 1.027 486 K HN 0.524 nan 8.250 nan 0.000 0.478 487 Q N 4.864 124.691 119.800 0.044 0.000 2.260 487 Q HA 0.192 4.535 4.340 0.004 0.000 0.242 487 Q C -1.719 174.288 176.000 0.012 0.000 0.932 487 Q CA -1.960 53.856 55.803 0.023 0.000 0.891 487 Q CB 0.586 29.331 28.738 0.011 0.000 1.222 487 Q HN 0.459 nan 8.270 nan 0.000 0.453 488 P HA -0.177 nan 4.420 nan 0.000 0.218 488 P C 0.506 177.806 177.300 -0.001 0.000 1.146 488 P CA 1.414 64.514 63.100 -0.000 0.000 0.813 488 P CB 0.152 31.848 31.700 -0.007 0.000 0.778 489 D N -1.742 118.657 120.400 -0.001 0.000 2.336 489 D HA 0.068 4.710 4.640 0.004 0.000 0.229 489 D C 1.445 177.746 176.300 0.002 0.000 1.061 489 D CA 0.554 54.553 54.000 -0.002 0.000 0.875 489 D CB -0.938 39.859 40.800 -0.005 0.000 0.904 489 D HN 0.237 nan 8.370 nan 0.000 0.525 490 G N 0.068 108.871 108.800 0.005 0.000 2.225 490 G HA2 -0.314 3.648 3.960 0.004 0.000 0.254 490 G HA3 -0.314 3.648 3.960 0.004 0.000 0.254 490 G C 0.499 175.404 174.900 0.009 0.000 0.988 490 G CA 0.535 45.640 45.100 0.007 0.000 0.625 490 G HN 0.873 nan 8.290 nan 0.000 0.527 491 S N -0.172 115.532 115.700 0.007 0.000 2.614 491 S HA 0.661 5.133 4.470 0.004 0.000 0.265 491 S C 0.047 174.654 174.600 0.013 0.000 1.303 491 S CA 0.724 58.928 58.200 0.007 0.000 1.000 491 S CB 1.819 65.021 63.200 0.004 0.000 0.935 491 S HN 0.675 nan 8.310 nan 0.000 0.551 492 T N 2.101 116.659 114.554 0.007 0.000 2.829 492 T HA 0.523 4.875 4.350 0.004 0.000 0.280 492 T C -0.855 173.851 174.700 0.010 0.000 0.999 492 T CA -0.557 61.550 62.100 0.011 0.000 0.983 492 T CB 1.144 70.001 68.868 -0.018 0.000 0.968 492 T HN 0.600 nan 8.240 nan 0.000 0.446 493 L N 3.393 124.656 121.223 0.067 0.000 2.295 493 L HA 0.764 5.107 4.340 0.004 0.000 0.285 493 L C 0.655 177.588 176.870 0.106 0.000 1.035 493 L CA 1.056 55.947 54.840 0.085 0.000 0.806 493 L CB 0.074 42.206 42.059 0.122 0.000 1.214 493 L HN 0.989 nan 8.230 nan 0.000 0.426 494 G N 4.022 112.807 108.800 -0.024 0.000 2.499 494 G HA2 -0.226 3.736 3.960 0.004 0.000 0.232 494 G HA3 -0.226 3.736 3.960 0.004 0.000 0.232 494 G C -0.762 173.874 174.900 -0.439 0.000 1.251 494 G CA 0.007 45.044 45.100 -0.105 0.000 0.917 494 G HN 0.862 nan 8.290 nan 0.000 0.580 495 D N 1.515 121.746 120.400 -0.283 0.000 2.347 495 D HA 0.541 5.183 4.640 0.004 0.000 0.235 495 D C -0.956 175.260 176.300 -0.140 0.000 1.149 495 D CA -1.971 51.834 54.000 -0.325 0.000 0.850 495 D CB 1.355 42.267 40.800 0.187 0.000 1.061 495 D HN -0.000 nan 8.370 nan 0.000 0.487 496 P HA -0.046 nan 4.420 nan 0.000 0.222 496 P C 0.966 178.266 177.300 0.001 0.000 1.147 496 P CA 0.738 63.801 63.100 -0.061 0.000 0.790 496 P CB 0.240 31.909 31.700 -0.053 0.000 0.780 497 A N -0.024 122.820 122.820 0.039 0.000 2.024 497 A HA -0.172 4.150 4.320 0.004 0.000 0.220 497 A C 1.696 179.329 177.584 0.082 0.000 1.164 497 A CA 1.567 53.652 52.037 0.080 0.000 0.643 497 A CB -0.985 18.093 19.000 0.129 0.000 0.806 497 A HN 0.171 nan 8.150 nan 0.000 0.451 498 N N -0.482 118.259 118.700 0.067 0.000 2.238 498 N HA 0.150 4.892 4.740 0.004 0.000 0.222 498 N C 1.138 176.663 175.510 0.026 0.000 1.133 498 N CA 0.260 53.356 53.050 0.077 0.000 0.854 498 N CB 0.576 39.122 38.487 0.099 0.000 1.041 498 N HN 0.224 nan 8.380 nan 0.000 0.510 499 V N 1.074 120.981 119.914 -0.011 0.000 2.233 499 V HA -0.273 3.850 4.120 0.004 0.000 0.247 499 V C 2.608 178.665 176.094 -0.063 0.000 1.050 499 V CA 1.799 64.069 62.300 -0.050 0.000 1.010 499 V CB -0.442 31.365 31.823 -0.026 0.000 0.637 499 V HN 0.358 nan 8.190 nan 0.000 0.444 500 Q N -1.016 118.752 119.800 -0.053 0.000 2.061 500 Q HA -0.267 4.075 4.340 0.004 0.000 0.204 500 Q C 2.181 178.026 176.000 -0.257 0.000 0.984 500 Q CA 2.438 58.156 55.803 -0.141 0.000 0.846 500 Q CB -0.232 28.430 28.738 -0.126 0.000 0.902 500 Q HN 0.646 nan 8.270 nan 0.000 0.421 501 F N 0.757 120.500 119.950 -0.345 0.000 2.146 501 F HA -0.180 4.349 4.527 0.004 0.000 0.298 501 F C 2.184 177.845 175.800 -0.232 0.000 1.096 501 F CA 1.888 59.661 58.000 -0.378 0.000 1.275 501 F CB -0.511 38.345 39.000 -0.240 0.000 1.008 501 F HN 0.009 nan 8.300 nan 0.000 0.480 502 T N 0.020 114.471 114.554 -0.171 0.000 2.699 502 T HA -0.262 4.090 4.350 0.004 0.000 0.268 502 T C 1.734 176.329 174.700 -0.176 0.000 1.036 502 T CA 1.970 63.947 62.100 -0.205 0.000 1.147 502 T CB -0.407 68.343 68.868 -0.197 0.000 0.862 502 T HN 0.377 nan 8.240 nan 0.000 0.446 503 E N 0.257 120.358 120.200 -0.164 0.000 2.077 503 E HA -0.063 4.289 4.350 0.004 0.000 0.193 503 E C 2.146 178.643 176.600 -0.171 0.000 0.989 503 E CA 0.861 57.191 56.400 -0.117 0.000 0.800 503 E CB -0.252 29.386 29.700 -0.104 0.000 0.746 503 E HN 0.484 nan 8.360 nan 0.000 0.452 504 I N 0.322 120.715 120.570 -0.296 0.000 2.179 504 I HA -0.358 3.815 4.170 0.004 0.000 0.242 504 I C 2.371 178.319 176.117 -0.283 0.000 1.088 504 I CA 0.722 61.852 61.300 -0.283 0.000 1.357 504 I CB -0.264 37.541 38.000 -0.325 0.000 1.051 504 I HN 0.292 nan 8.210 nan 0.000 0.409 505 C N 0.797 119.836 119.300 -0.435 0.000 2.413 505 C HA -0.184 4.279 4.460 0.004 0.000 0.276 505 C C 2.722 177.698 174.990 -0.022 0.000 1.236 505 C CA 0.713 59.537 59.018 -0.324 0.000 1.735 505 C CB -0.908 26.530 27.740 -0.503 0.000 2.031 505 C HN 0.429 nan 8.230 nan 0.000 0.474 506 I N 0.258 120.872 120.570 0.073 0.000 2.118 506 I HA -0.328 3.844 4.170 0.004 0.000 0.241 506 I C 2.811 178.930 176.117 0.004 0.000 1.070 506 I CA 1.861 63.224 61.300 0.105 0.000 1.327 506 I CB -0.716 37.342 38.000 0.097 0.000 1.034 506 I HN 0.470 nan 8.210 nan 0.000 0.405 507 Q N 0.350 120.118 119.800 -0.053 0.000 2.135 507 Q HA -0.260 4.083 4.340 0.004 0.000 0.204 507 Q C 2.113 178.055 176.000 -0.097 0.000 0.981 507 Q CA 1.403 57.154 55.803 -0.086 0.000 0.856 507 Q CB 0.059 28.725 28.738 -0.120 0.000 0.902 507 Q HN 0.488 nan 8.270 nan 0.000 0.425 508 Q N -1.494 118.246 119.800 -0.100 0.000 2.436 508 Q HA -0.005 4.337 4.340 0.004 0.000 0.209 508 Q C 1.174 177.131 176.000 -0.073 0.000 0.965 508 Q CA 1.169 56.910 55.803 -0.104 0.000 0.910 508 Q CB 0.658 29.315 28.738 -0.136 0.000 0.980 508 Q HN 0.613 nan 8.270 nan 0.000 0.491 509 G N -0.706 108.076 108.800 -0.029 0.000 2.205 509 G HA2 -0.194 3.768 3.960 0.004 0.000 0.180 509 G HA3 -0.194 3.768 3.960 0.004 0.000 0.180 509 G C -0.531 174.400 174.900 0.052 0.000 1.004 509 G CA -0.304 44.788 45.100 -0.014 0.000 0.670 509 G HN 0.253 nan 8.290 nan 0.000 0.496 510 W N 3.743 124.975 121.300 -0.114 0.000 2.264 510 W HA 0.558 5.220 4.660 0.004 0.000 0.331 510 W C 0.156 176.646 176.519 -0.047 0.000 1.364 510 W CA -0.415 56.879 57.345 -0.085 0.000 1.253 510 W CB 0.675 30.083 29.460 -0.087 0.000 1.215 510 W HN -0.073 nan 8.180 nan 0.000 0.561 511 K N 6.459 126.575 120.400 -0.474 0.000 2.263 511 K HA 0.440 4.762 4.320 0.004 0.000 0.282 511 K C -0.161 175.817 176.600 -1.036 0.000 1.089 511 K CA -0.317 55.649 56.287 -0.536 0.000 0.907 511 K CB 0.601 32.916 32.500 -0.310 0.000 1.148 511 K HN 0.486 nan 8.250 nan 0.000 0.470 512 A N 4.858 127.141 122.820 -0.895 0.000 2.362 512 A HA 0.370 4.693 4.320 0.004 0.000 0.276 512 A C -1.396 175.856 177.584 -0.553 0.000 1.153 512 A CA -1.114 50.290 52.037 -1.054 0.000 0.813 512 A CB 0.300 19.081 19.000 -0.365 0.000 1.081 512 A HN 0.370 nan 8.150 nan 0.000 0.507 513 P HA -0.052 nan 4.420 nan 0.000 0.223 513 P C -0.078 177.087 177.300 -0.226 0.000 1.151 513 P CA 0.339 63.318 63.100 -0.202 0.000 0.787 513 P CB 0.039 31.713 31.700 -0.042 0.000 0.788 514 R N -1.409 118.877 120.500 -0.356 0.000 3.267 514 R HA -0.096 4.246 4.340 0.004 0.000 0.254 514 R C 0.650 176.764 176.300 -0.310 0.000 0.993 514 R CA 0.271 55.926 56.100 -0.742 0.000 0.670 514 R CB -2.477 27.401 30.300 -0.703 0.000 1.125 514 R HN 0.359 nan 8.270 nan 0.000 0.434 515 G N -0.547 108.240 108.800 -0.021 0.000 3.016 515 G HA2 0.435 4.397 3.960 0.004 0.000 0.270 515 G HA3 0.435 4.397 3.960 0.004 0.000 0.270 515 G C 0.205 175.186 174.900 0.136 0.000 1.352 515 G CA -0.516 44.618 45.100 0.057 0.000 1.060 515 G HN 0.200 nan 8.290 nan 0.000 0.538 516 R N -1.694 118.828 120.500 0.037 0.000 2.210 516 R HA 0.233 4.576 4.340 0.004 0.000 0.203 516 R C -0.120 175.889 176.300 -0.484 0.000 1.010 516 R CA 0.655 56.650 56.100 -0.175 0.000 1.008 516 R CB -0.058 30.080 30.300 -0.269 0.000 0.923 516 R HN 0.326 nan 8.270 nan 0.000 0.469 517 F N 1.126 121.108 119.950 0.054 0.000 2.593 517 F HA 0.292 4.821 4.527 0.004 0.000 0.336 517 F C -1.086 174.806 175.800 0.153 0.000 1.491 517 F CA -1.172 56.679 58.000 -0.248 0.000 1.114 517 F CB 0.917 39.536 39.000 -0.636 0.000 1.468 517 F HN -0.194 nan 8.300 nan 0.000 0.579 518 D N 1.698 122.384 120.400 0.477 0.000 2.295 518 D HA 0.188 4.830 4.640 0.004 0.000 0.248 518 D C 0.198 176.839 176.300 0.568 0.000 1.154 518 D CA 0.032 54.348 54.000 0.527 0.000 0.857 518 D CB 2.294 43.448 40.800 0.590 0.000 1.117 518 D HN -0.026 nan 8.370 nan 0.000 0.468 519 V N 3.690 123.875 119.914 0.451 0.000 2.529 519 V HA -0.015 4.107 4.120 0.004 0.000 0.292 519 V C 0.998 177.159 176.094 0.112 0.000 1.028 519 V CA -0.226 62.193 62.300 0.198 0.000 1.074 519 V CB 0.243 32.132 31.823 0.109 0.000 0.958 519 V HN 0.356 nan 8.190 nan 0.000 0.481 520 L N 8.369 129.547 121.223 -0.075 0.000 2.452 520 L HA 0.303 4.646 4.340 0.004 0.000 0.267 520 L C -1.685 174.999 176.870 -0.310 0.000 1.188 520 L CA -1.342 53.304 54.840 -0.323 0.000 0.821 520 L CB 0.671 42.632 42.059 -0.164 0.000 1.102 520 L HN 0.491 nan 8.230 nan 0.000 0.470 521 P HA 0.142 nan 4.420 nan 0.000 0.274 521 P C -0.881 176.357 177.300 -0.104 0.000 1.237 521 P CA -0.419 62.487 63.100 -0.323 0.000 0.793 521 P CB 0.728 32.085 31.700 -0.572 0.000 0.977 522 L N 1.626 122.876 121.223 0.045 0.000 2.380 522 L HA 0.221 4.563 4.340 0.004 0.000 0.273 522 L C 0.549 177.498 176.870 0.132 0.000 1.138 522 L CA -0.544 54.381 54.840 0.141 0.000 0.832 522 L CB 0.188 42.389 42.059 0.237 0.000 1.124 522 L HN 0.263 nan 8.230 nan 0.000 0.454 523 L N 5.348 126.678 121.223 0.178 0.000 2.342 523 L HA 0.536 4.878 4.340 0.004 0.000 0.276 523 L C -0.899 175.976 176.870 0.008 0.000 0.997 523 L CA -0.005 54.856 54.840 0.035 0.000 0.838 523 L CB 1.040 43.144 42.059 0.073 0.000 1.224 523 L HN 0.369 nan 8.230 nan 0.000 0.416 524 L N 4.575 125.770 121.223 -0.046 0.000 2.362 524 L HA 0.597 4.939 4.340 0.004 0.000 0.275 524 L C -0.533 176.251 176.870 -0.144 0.000 0.998 524 L CA -0.568 54.264 54.840 -0.013 0.000 0.820 524 L CB 2.020 44.139 42.059 0.100 0.000 1.270 524 L HN 0.588 nan 8.230 nan 0.000 0.415 525 Q N 2.826 122.552 119.800 -0.123 0.000 2.327 525 Q HA 0.731 5.073 4.340 0.004 0.000 0.270 525 Q C -1.448 174.399 176.000 -0.255 0.000 1.022 525 Q CA -0.587 55.107 55.803 -0.181 0.000 0.773 525 Q CB 2.138 30.865 28.738 -0.018 0.000 1.251 525 Q HN 0.775 nan 8.270 nan 0.000 0.457 526 A N 4.243 126.833 122.820 -0.383 0.000 2.304 526 A HA 0.392 4.714 4.320 0.004 0.000 0.323 526 A C 0.199 177.256 177.584 -0.878 0.000 1.195 526 A CA -0.325 51.181 52.037 -0.885 0.000 0.826 526 A CB 0.632 19.369 19.000 -0.438 0.000 1.184 526 A HN 1.117 nan 8.150 nan 0.000 0.496 527 N N 1.062 118.921 118.700 -1.403 0.000 2.747 527 N HA -0.240 4.503 4.740 0.004 0.000 0.249 527 N C 0.991 176.394 175.510 -0.179 0.000 1.107 527 N CA 1.331 54.095 53.050 -0.476 0.000 0.707 527 N CB -0.738 37.637 38.487 -0.188 0.000 1.054 527 N HN 2.217 nan 8.380 nan 0.000 0.555 528 G N -1.118 107.563 108.800 -0.199 0.000 2.189 528 G HA2 -0.336 3.626 3.960 0.004 0.000 0.267 528 G HA3 -0.336 3.626 3.960 0.004 0.000 0.267 528 G C 0.193 175.061 174.900 -0.055 0.000 0.975 528 G CA 0.636 45.665 45.100 -0.119 0.000 0.644 528 G HN 0.594 nan 8.290 nan 0.000 0.537 529 N N 1.205 119.842 118.700 -0.104 0.000 2.424 529 N HA 0.288 5.030 4.740 0.004 0.000 0.257 529 N C -0.059 175.392 175.510 -0.097 0.000 1.250 529 N CA -0.257 52.755 53.050 -0.063 0.000 0.946 529 N CB 0.322 38.762 38.487 -0.078 0.000 1.175 529 N HN 0.166 nan 8.380 nan 0.000 0.477 530 D N 1.348 121.696 120.400 -0.087 0.000 2.472 530 D HA 0.093 4.735 4.640 0.004 0.000 0.237 530 D C -1.838 174.217 176.300 -0.408 0.000 1.141 530 D CA -0.429 53.389 54.000 -0.305 0.000 0.875 530 D CB 0.085 40.877 40.800 -0.013 0.000 1.192 530 D HN 0.276 nan 8.370 nan 0.000 0.450 531 P HA 0.131 nan 4.420 nan 0.000 0.272 531 P C -0.680 176.368 177.300 -0.420 0.000 1.223 531 P CA -0.193 62.502 63.100 -0.676 0.000 0.784 531 P CB 1.034 31.903 31.700 -1.385 0.000 0.923 532 E N 0.741 120.747 120.200 -0.323 0.000 2.256 532 E HA 0.463 4.815 4.350 0.004 0.000 0.267 532 E C -0.562 175.708 176.600 -0.550 0.000 0.892 532 E CA -0.941 55.224 56.400 -0.391 0.000 0.775 532 E CB 1.658 31.140 29.700 -0.362 0.000 1.207 532 E HN 0.344 nan 8.360 nan 0.000 0.420 533 L N 2.567 123.379 121.223 -0.685 0.000 2.350 533 L HA 0.496 4.838 4.340 0.004 0.000 0.275 533 L C -0.858 175.373 176.870 -1.065 0.000 1.099 533 L CA -0.206 54.272 54.840 -0.603 0.000 0.808 533 L CB 0.316 42.158 42.059 -0.362 0.000 1.149 533 L HN 0.461 nan 8.230 nan 0.000 0.442 534 F N 0.397 120.178 119.950 -0.282 0.000 2.608 534 F HA 0.305 4.834 4.527 0.004 0.000 0.309 534 F C -0.219 175.444 175.800 -0.229 0.000 1.103 534 F CA -0.681 57.050 58.000 -0.448 0.000 0.954 534 F CB 1.777 40.246 39.000 -0.884 0.000 1.267 534 F HN 0.342 nan 8.300 nan 0.000 0.444 535 Q N 3.844 123.653 119.800 0.015 0.000 2.303 535 Q HA 0.510 4.852 4.340 0.004 0.000 0.257 535 Q C -0.680 175.494 176.000 0.289 0.000 0.941 535 Q CA -0.536 55.352 55.803 0.140 0.000 0.931 535 Q CB 1.005 29.837 28.738 0.157 0.000 1.215 535 Q HN 0.707 nan 8.270 nan 0.000 0.437 536 I N 6.551 127.307 120.570 0.311 0.000 2.683 536 I HA 0.038 4.210 4.170 0.004 0.000 0.286 536 I C -1.905 174.344 176.117 0.219 0.000 1.175 536 I CA -1.690 59.793 61.300 0.305 0.000 1.429 536 I CB 0.289 38.371 38.000 0.137 0.000 1.371 536 I HN 0.492 nan 8.210 nan 0.000 0.569 537 P HA 0.020 nan 4.420 nan 0.000 0.261 537 P C -2.030 175.333 177.300 0.105 0.000 1.183 537 P CA -0.787 62.401 63.100 0.147 0.000 0.761 537 P CB 0.103 31.872 31.700 0.115 0.000 0.785 538 P HA -0.200 nan 4.420 nan 0.000 0.218 538 P C 1.365 178.707 177.300 0.070 0.000 1.148 538 P CA 1.281 64.437 63.100 0.092 0.000 0.822 538 P CB -0.205 31.554 31.700 0.097 0.000 0.784 539 E N -0.352 119.885 120.200 0.061 0.000 2.333 539 E HA -0.146 4.206 4.350 0.004 0.000 0.198 539 E C 1.321 177.944 176.600 0.037 0.000 1.007 539 E CA 1.065 57.492 56.400 0.045 0.000 0.845 539 E CB -0.904 28.820 29.700 0.040 0.000 0.766 539 E HN 0.209 nan 8.360 nan 0.000 0.507 540 L N 0.945 122.191 121.223 0.039 0.000 2.509 540 L HA 0.096 4.438 4.340 0.004 0.000 0.222 540 L C 0.596 177.485 176.870 0.031 0.000 1.123 540 L CA 0.367 55.223 54.840 0.027 0.000 0.856 540 L CB 0.467 42.533 42.059 0.012 0.000 0.985 540 L HN -0.101 nan 8.230 nan 0.000 0.456 541 V N 1.578 121.516 119.914 0.040 0.000 2.288 541 V HA 0.207 4.329 4.120 0.004 0.000 0.266 541 V C -0.019 176.109 176.094 0.056 0.000 1.048 541 V CA -0.831 61.493 62.300 0.040 0.000 0.842 541 V CB 1.097 32.942 31.823 0.036 0.000 1.064 541 V HN -0.010 nan 8.190 nan 0.000 0.472 542 L N 5.567 126.825 121.223 0.059 0.000 2.360 542 L HA 0.444 4.787 4.340 0.004 0.000 0.276 542 L C 0.151 177.056 176.870 0.059 0.000 1.121 542 L CA 0.782 55.648 54.840 0.042 0.000 0.845 542 L CB 0.407 42.484 42.059 0.029 0.000 1.143 542 L HN 0.652 nan 8.230 nan 0.000 0.452 543 E N 3.307 123.523 120.200 0.026 0.000 2.312 543 E HA 0.597 4.949 4.350 0.004 0.000 0.267 543 E C -1.486 175.067 176.600 -0.078 0.000 0.894 543 E CA -0.997 55.419 56.400 0.028 0.000 0.773 543 E CB 2.501 32.253 29.700 0.088 0.000 1.241 543 E HN 0.375 nan 8.360 nan 0.000 0.432 544 V N 3.182 123.022 119.914 -0.123 0.000 2.407 544 V HA 0.308 4.431 4.120 0.004 0.000 0.291 544 V C -2.346 173.722 176.094 -0.042 0.000 1.018 544 V CA -2.025 60.157 62.300 -0.196 0.000 0.842 544 V CB 1.275 32.757 31.823 -0.569 0.000 0.996 544 V HN 0.544 nan 8.190 nan 0.000 0.426 545 P HA 0.240 nan 4.420 nan 0.000 0.271 545 P C -0.755 176.598 177.300 0.089 0.000 1.216 545 P CA -0.118 62.995 63.100 0.021 0.000 0.771 545 P CB 0.732 32.444 31.700 0.020 0.000 0.864 546 I N 4.500 125.166 120.570 0.160 0.000 2.315 546 I HA 0.340 4.512 4.170 0.004 0.000 0.291 546 I C 1.144 177.458 176.117 0.329 0.000 1.006 546 I CA -0.360 61.099 61.300 0.265 0.000 1.265 546 I CB 0.292 38.532 38.000 0.401 0.000 1.387 546 I HN 0.456 nan 8.210 nan 0.000 0.475 547 R N 5.316 125.967 120.500 0.250 0.000 2.888 547 R HA 0.529 4.872 4.340 0.004 0.000 0.264 547 R C -1.192 175.147 176.300 0.065 0.000 1.045 547 R CA -0.677 55.576 56.100 0.255 0.000 0.962 547 R CB 2.048 32.479 30.300 0.218 0.000 1.210 547 R HN 0.596 nan 8.270 nan 0.000 0.479 548 H N 1.481 120.444 119.070 -0.178 0.000 2.492 548 H HA 0.313 4.871 4.556 0.004 0.000 0.345 548 H C -1.765 173.268 175.328 -0.491 0.000 1.136 548 H CA -2.058 53.723 56.048 -0.445 0.000 1.202 548 H CB 2.531 31.931 29.762 -0.603 0.000 1.524 548 H HN 0.328 nan 8.280 nan 0.000 0.506 549 P HA -0.078 nan 4.420 nan 0.000 0.220 549 P C 0.394 177.391 177.300 -0.503 0.000 1.148 549 P CA 1.232 63.648 63.100 -1.139 0.000 0.803 549 P CB 0.702 31.520 31.700 -1.471 0.000 0.782 550 K N -2.120 118.091 120.400 -0.316 0.000 2.399 550 K HA 0.158 4.480 4.320 0.004 0.000 0.196 550 K C 0.180 176.691 176.600 -0.148 0.000 1.117 550 K CA 0.088 56.225 56.287 -0.249 0.000 0.965 550 K CB 0.290 32.569 32.500 -0.370 0.000 0.983 550 K HN 0.026 nan 8.250 nan 0.000 0.531 551 F N 2.496 122.352 119.950 -0.157 0.000 2.335 551 F HA 0.137 4.666 4.527 0.004 0.000 0.365 551 F C 1.095 176.574 175.800 -0.535 0.000 1.122 551 F CA -1.739 55.895 58.000 -0.610 0.000 1.151 551 F CB 0.851 39.081 39.000 -1.284 0.000 1.282 551 F HN -0.012 nan 8.300 nan 0.000 0.513 552 D N 3.521 123.842 120.400 -0.132 0.000 2.269 552 D HA -0.152 4.490 4.640 0.004 0.000 0.208 552 D C 1.982 178.314 176.300 0.054 0.000 0.963 552 D CA 0.928 54.921 54.000 -0.012 0.000 0.864 552 D CB 0.016 40.851 40.800 0.059 0.000 0.936 552 D HN 0.626 nan 8.370 nan 0.000 0.505 553 W N -0.689 120.707 121.300 0.159 0.000 2.699 553 W HA -0.023 4.639 4.660 0.004 0.000 0.249 553 W C 1.110 177.700 176.519 0.117 0.000 1.280 553 W CA -0.461 56.940 57.345 0.094 0.000 1.345 553 W CB -1.141 28.329 29.460 0.016 0.000 1.128 553 W HN -0.076 nan 8.180 nan 0.000 0.642 554 F N 3.853 123.724 119.950 -0.132 0.000 2.171 554 F HA -0.200 4.329 4.527 0.004 0.000 0.300 554 F C 2.660 178.539 175.800 0.131 0.000 1.090 554 F CA 2.815 60.807 58.000 -0.014 0.000 1.293 554 F CB -0.203 38.670 39.000 -0.211 0.000 1.013 554 F HN -0.133 nan 8.300 nan 0.000 0.486 555 K N -0.669 119.911 120.400 0.300 0.000 2.209 555 K HA -0.178 4.144 4.320 0.004 0.000 0.204 555 K C 1.182 177.866 176.600 0.140 0.000 1.048 555 K CA 1.895 58.312 56.287 0.216 0.000 0.940 555 K CB -0.586 32.015 32.500 0.169 0.000 0.729 555 K HN 0.212 nan 8.250 nan 0.000 0.451 556 D N 1.282 121.770 120.400 0.147 0.000 2.363 556 D HA -0.002 4.640 4.640 0.004 0.000 0.220 556 D C 1.769 178.103 176.300 0.057 0.000 0.994 556 D CA 0.498 54.562 54.000 0.106 0.000 0.890 556 D CB 0.073 40.948 40.800 0.125 0.000 0.906 556 D HN 0.274 nan 8.370 nan 0.000 0.530 557 L N 0.192 121.420 121.223 0.009 0.000 2.353 557 L HA -0.047 4.295 4.340 0.004 0.000 0.220 557 L C 1.672 178.543 176.870 0.002 0.000 1.133 557 L CA 0.817 55.617 54.840 -0.065 0.000 0.798 557 L CB -0.617 41.283 42.059 -0.265 0.000 0.922 557 L HN 0.097 nan 8.230 nan 0.000 0.445 558 G N 0.501 109.327 108.800 0.043 0.000 2.160 558 G HA2 -0.282 3.681 3.960 0.004 0.000 0.251 558 G HA3 -0.282 3.681 3.960 0.004 0.000 0.251 558 G C 0.144 175.109 174.900 0.109 0.000 1.008 558 G CA -0.083 45.071 45.100 0.091 0.000 0.724 558 G HN 0.256 nan 8.290 nan 0.000 0.514 559 L N -0.228 121.014 121.223 0.031 0.000 2.371 559 L HA 0.652 4.995 4.340 0.004 0.000 0.272 559 L C 0.776 177.539 176.870 -0.179 0.000 1.124 559 L CA -0.190 54.609 54.840 -0.067 0.000 0.816 559 L CB 1.153 43.145 42.059 -0.112 0.000 1.129 559 L HN 0.497 nan 8.230 nan 0.000 0.448 560 K N 1.488 121.549 120.400 -0.565 0.000 2.522 560 K HA 0.562 4.884 4.320 0.004 0.000 0.275 560 K C -1.780 174.794 176.600 -0.043 0.000 1.006 560 K CA -1.064 55.048 56.287 -0.291 0.000 0.890 560 K CB 2.443 34.732 32.500 -0.351 0.000 1.475 560 K HN 0.544 nan 8.250 nan 0.000 0.441 561 W N 1.594 122.874 121.300 -0.034 0.000 3.075 561 W HA 0.356 5.019 4.660 0.004 0.000 0.334 561 W C -1.298 175.316 176.519 0.158 0.000 1.243 561 W CA -0.879 56.532 57.345 0.109 0.000 1.170 561 W CB 1.815 31.229 29.460 -0.077 0.000 1.452 561 W HN 0.710 nan 8.180 nan 0.000 0.572 562 Y N 0.162 120.414 120.300 -0.080 0.000 2.307 562 Y HA 0.576 5.128 4.550 0.004 0.000 0.324 562 Y C 0.969 177.080 175.900 0.351 0.000 1.238 562 Y CA -0.088 58.023 58.100 0.018 0.000 1.280 562 Y CB 0.357 38.682 38.460 -0.224 0.000 1.248 562 Y HN 0.434 nan 8.280 nan 0.000 0.508 563 G N 1.368 110.402 108.800 0.389 0.000 2.494 563 G HA2 -0.021 3.941 3.960 0.004 0.000 0.216 563 G HA3 -0.021 3.941 3.960 0.004 0.000 0.216 563 G C -0.247 175.009 174.900 0.592 0.000 1.140 563 G CA 0.058 45.438 45.100 0.467 0.000 0.801 563 G HN 0.534 nan 8.290 nan 0.000 0.536 564 L N 2.653 124.178 121.223 0.504 0.000 2.264 564 L HA 0.479 4.821 4.340 0.004 0.000 0.287 564 L C -2.323 174.711 176.870 0.273 0.000 1.039 564 L CA -2.672 52.361 54.840 0.322 0.000 0.829 564 L CB 1.589 43.766 42.059 0.196 0.000 1.211 564 L HN -0.167 nan 8.230 nan 0.000 0.427 565 P HA 0.381 nan 4.420 nan 0.000 0.293 565 P C -1.413 175.791 177.300 -0.160 0.000 1.313 565 P CA -0.388 62.582 63.100 -0.217 0.000 0.787 565 P CB 1.532 32.694 31.700 -0.896 0.000 0.910 566 A N 4.085 126.806 122.820 -0.165 0.000 2.745 566 A HA 0.368 4.690 4.320 0.004 0.000 0.301 566 A C -0.469 176.864 177.584 -0.420 0.000 1.188 566 A CA -0.590 51.280 52.037 -0.278 0.000 0.746 566 A CB 0.592 19.460 19.000 -0.221 0.000 1.207 566 A HN 0.282 nan 8.150 nan 0.000 0.432 567 V N 2.783 122.265 119.914 -0.720 0.000 2.479 567 V HA 0.221 4.343 4.120 0.004 0.000 0.281 567 V C 1.293 176.936 176.094 -0.751 0.000 1.031 567 V CA 1.332 63.152 62.300 -0.800 0.000 1.038 567 V CB 0.987 32.144 31.823 -1.110 0.000 0.981 567 V HN 1.089 nan 8.190 nan 0.000 0.478 568 S N 1.939 117.405 115.700 -0.391 0.000 2.666 568 S HA 0.063 4.535 4.470 0.004 0.000 0.239 568 S C 0.833 175.369 174.600 -0.107 0.000 1.031 568 S CA -0.027 58.034 58.200 -0.232 0.000 1.015 568 S CB -0.069 63.030 63.200 -0.169 0.000 0.981 568 S HN 0.809 nan 8.310 nan 0.000 0.547 569 N N 1.048 119.684 118.700 -0.108 0.000 2.187 569 N HA 0.300 5.043 4.740 0.004 0.000 0.212 569 N C 0.021 175.539 175.510 0.014 0.000 1.152 569 N CA -0.300 52.725 53.050 -0.042 0.000 0.872 569 N CB -0.251 38.203 38.487 -0.054 0.000 1.025 569 N HN 0.376 nan 8.380 nan 0.000 0.514 570 M N 0.403 120.027 119.600 0.041 0.000 2.371 570 M HA 0.366 4.848 4.480 0.004 0.000 0.301 570 M C -0.501 175.906 176.300 0.179 0.000 1.173 570 M CA -0.907 54.459 55.300 0.111 0.000 1.020 570 M CB 1.969 34.649 32.600 0.133 0.000 1.490 570 M HN 0.025 nan 8.290 nan 0.000 0.485 571 L N 2.259 123.586 121.223 0.173 0.000 2.322 571 L HA 0.540 4.882 4.340 0.004 0.000 0.281 571 L C -1.453 175.534 176.870 0.195 0.000 1.014 571 L CA -0.967 53.972 54.840 0.166 0.000 0.815 571 L CB 1.318 43.427 42.059 0.082 0.000 1.247 571 L HN 0.573 nan 8.230 nan 0.000 0.421 572 L N 4.988 126.333 121.223 0.203 0.000 2.257 572 L HA 0.439 4.781 4.340 0.004 0.000 0.290 572 L C -0.416 176.483 176.870 0.047 0.000 1.044 572 L CA 0.251 55.105 54.840 0.024 0.000 0.810 572 L CB 1.250 43.316 42.059 0.012 0.000 1.193 572 L HN 0.704 nan 8.230 nan 0.000 0.425 573 E N 5.841 125.991 120.200 -0.085 0.000 2.134 573 E HA 0.499 4.851 4.350 0.004 0.000 0.278 573 E C -1.405 175.125 176.600 -0.117 0.000 0.959 573 E CA -0.475 55.889 56.400 -0.060 0.000 0.783 573 E CB 0.920 30.580 29.700 -0.067 0.000 1.095 573 E HN 0.724 nan 8.360 nan 0.000 0.399 574 I N 3.531 124.034 120.570 -0.110 0.000 2.468 574 I HA 0.295 4.467 4.170 0.004 0.000 0.285 574 I C 0.665 176.532 176.117 -0.417 0.000 1.039 574 I CA -0.650 60.451 61.300 -0.331 0.000 1.074 574 I CB 2.016 39.800 38.000 -0.360 0.000 1.228 574 I HN 0.871 nan 8.210 nan 0.000 0.436 575 G N 4.183 112.714 108.800 -0.449 0.000 2.321 575 G HA2 -0.137 3.826 3.960 0.004 0.000 0.287 575 G HA3 -0.137 3.826 3.960 0.004 0.000 0.287 575 G C 1.040 175.976 174.900 0.060 0.000 1.018 575 G CA 0.762 45.799 45.100 -0.105 0.000 0.855 575 G HN 1.578 nan 8.290 nan 0.000 0.507 576 G N -2.056 106.739 108.800 -0.008 0.000 2.205 576 G HA2 -0.250 3.712 3.960 0.004 0.000 0.261 576 G HA3 -0.250 3.712 3.960 0.004 0.000 0.261 576 G C 0.515 175.380 174.900 -0.058 0.000 0.980 576 G CA 0.592 45.697 45.100 0.008 0.000 0.632 576 G HN 1.334 nan 8.290 nan 0.000 0.533 577 L N 0.668 121.801 121.223 -0.151 0.000 2.395 577 L HA 0.551 4.894 4.340 0.004 0.000 0.269 577 L C 0.358 177.022 176.870 -0.342 0.000 1.133 577 L CA -0.394 54.249 54.840 -0.328 0.000 0.812 577 L CB 0.992 42.737 42.059 -0.523 0.000 1.125 577 L HN 0.155 nan 8.230 nan 0.000 0.452 578 E N 2.798 122.733 120.200 -0.441 0.000 2.145 578 E HA 0.323 4.676 4.350 0.004 0.000 0.262 578 E C -1.446 174.904 176.600 -0.417 0.000 0.883 578 E CA -0.350 55.877 56.400 -0.289 0.000 0.748 578 E CB 1.364 30.972 29.700 -0.152 0.000 1.140 578 E HN 0.288 nan 8.360 nan 0.000 0.417 579 F N 2.005 121.929 119.950 -0.043 0.000 2.303 579 F HA 0.084 4.613 4.527 0.004 0.000 0.368 579 F C 1.555 177.391 175.800 0.060 0.000 1.105 579 F CA -0.459 57.539 58.000 -0.003 0.000 1.153 579 F CB 1.007 39.988 39.000 -0.032 0.000 1.362 579 F HN 0.402 nan 8.300 nan 0.000 0.511 580 S N 1.224 117.032 115.700 0.181 0.000 2.522 580 S HA 0.275 4.747 4.470 0.004 0.000 0.227 580 S C 0.764 175.486 174.600 0.204 0.000 0.986 580 S CA 0.217 58.512 58.200 0.158 0.000 0.929 580 S CB 0.074 63.340 63.200 0.110 0.000 0.769 580 S HN 0.479 nan 8.310 nan 0.000 0.529 581 A N 0.994 123.988 122.820 0.291 0.000 2.410 581 A HA 0.588 4.911 4.320 0.004 0.000 0.289 581 A C -0.121 177.714 177.584 0.418 0.000 1.200 581 A CA -0.661 51.578 52.037 0.337 0.000 0.751 581 A CB 0.275 19.481 19.000 0.344 0.000 1.161 581 A HN 0.981 nan 8.150 nan 0.000 0.459 582 C N 0.751 120.244 119.300 0.321 0.000 3.327 582 C HA 0.485 4.947 4.460 0.004 0.000 0.192 582 C C -2.771 172.370 174.990 0.252 0.000 1.603 582 C CA -1.956 57.227 59.018 0.275 0.000 1.222 582 C CB -0.334 27.595 27.740 0.316 0.000 1.981 582 C HN 0.549 nan 8.230 nan 0.000 0.563 583 P HA 0.263 nan 4.420 nan 0.000 0.265 583 P C -0.547 176.796 177.300 0.071 0.000 1.193 583 P CA 1.040 64.123 63.100 -0.028 0.000 0.765 583 P CB 0.337 31.987 31.700 -0.083 0.000 0.823 584 F N -0.245 119.653 119.950 -0.088 0.000 2.603 584 F HA 0.795 5.325 4.527 0.004 0.000 0.317 584 F C -0.729 175.002 175.800 -0.115 0.000 1.066 584 F CA -1.272 56.689 58.000 -0.065 0.000 0.941 584 F CB 1.570 40.404 39.000 -0.278 0.000 1.291 584 F HN 0.383 nan 8.300 nan 0.000 0.472 585 S N 0.048 115.863 115.700 0.192 0.000 2.541 585 S HA 0.908 5.380 4.470 0.004 0.000 0.271 585 S C -0.762 173.814 174.600 -0.039 0.000 1.133 585 S CA -0.161 58.074 58.200 0.059 0.000 0.876 585 S CB 1.392 64.703 63.200 0.185 0.000 1.105 585 S HN 1.468 nan 8.310 nan 0.000 0.470 586 G N 0.347 109.069 108.800 -0.129 0.000 3.392 586 G HA2 0.773 4.735 3.960 0.004 0.000 0.185 586 G HA3 0.773 4.735 3.960 0.004 0.000 0.185 586 G C -1.351 173.553 174.900 0.007 0.000 1.206 586 G CA -0.439 44.514 45.100 -0.244 0.000 0.776 586 G HN 1.082 nan 8.290 nan 0.000 0.697 587 W N -1.756 119.552 121.300 0.012 0.000 3.029 587 W HA 0.792 5.454 4.660 0.004 0.000 0.339 587 W C -1.497 175.026 176.519 0.007 0.000 1.198 587 W CA -2.147 55.222 57.345 0.040 0.000 1.148 587 W CB 0.479 30.006 29.460 0.112 0.000 1.451 587 W HN 0.433 nan 8.180 nan 0.000 0.564 588 Y N 2.419 122.915 120.300 0.327 0.000 2.336 588 Y HA 0.248 4.801 4.550 0.004 0.000 0.331 588 Y C 0.964 176.928 175.900 0.107 0.000 1.211 588 Y CA -0.486 57.680 58.100 0.111 0.000 1.346 588 Y CB 1.166 39.588 38.460 -0.064 0.000 1.271 588 Y HN 0.370 nan 8.280 nan 0.000 0.538 589 M N 2.401 122.152 119.600 0.252 0.000 2.233 589 M HA 0.291 4.774 4.480 0.004 0.000 0.355 589 M C 1.153 177.460 176.300 0.012 0.000 1.191 589 M CA 0.038 55.419 55.300 0.134 0.000 1.101 589 M CB 1.191 33.848 32.600 0.095 0.000 1.592 589 M HN 0.909 nan 8.290 nan 0.000 0.461 590 G N 1.256 110.019 108.800 -0.061 0.000 2.469 590 G HA2 -0.257 3.705 3.960 0.004 0.000 0.220 590 G HA3 -0.257 3.705 3.960 0.004 0.000 0.220 590 G C 1.163 175.912 174.900 -0.251 0.000 1.136 590 G CA 1.585 46.559 45.100 -0.209 0.000 0.759 590 G HN 0.874 nan 8.290 nan 0.000 0.562 591 T N -0.685 113.761 114.554 -0.180 0.000 2.881 591 T HA -0.036 4.316 4.350 0.004 0.000 0.270 591 T C 1.921 176.471 174.700 -0.249 0.000 1.068 591 T CA 1.542 63.499 62.100 -0.240 0.000 1.131 591 T CB -0.272 68.424 68.868 -0.287 0.000 0.871 591 T HN 0.515 nan 8.240 nan 0.000 0.479 592 E N 1.091 121.172 120.200 -0.199 0.000 2.097 592 E HA -0.093 4.259 4.350 0.004 0.000 0.196 592 E C 2.075 178.429 176.600 -0.409 0.000 1.000 592 E CA 1.606 57.904 56.400 -0.170 0.000 0.804 592 E CB -0.399 29.352 29.700 0.085 0.000 0.740 592 E HN 0.618 nan 8.360 nan 0.000 0.454 593 I N 0.155 120.300 120.570 -0.707 0.000 2.270 593 I HA -0.059 4.114 4.170 0.004 0.000 0.239 593 I C 2.620 178.210 176.117 -0.879 0.000 1.080 593 I CA 1.025 61.629 61.300 -1.160 0.000 1.383 593 I CB -0.567 36.528 38.000 -1.510 0.000 1.097 593 I HN 0.097 nan 8.210 nan 0.000 0.420 594 G N 0.655 109.139 108.800 -0.526 0.000 2.408 594 G HA2 -0.106 3.856 3.960 0.004 0.000 0.217 594 G HA3 -0.106 3.856 3.960 0.004 0.000 0.217 594 G C 1.632 176.474 174.900 -0.097 0.000 1.150 594 G CA 0.903 45.883 45.100 -0.200 0.000 0.776 594 G HN 0.213 nan 8.290 nan 0.000 0.542 595 V N 0.480 120.290 119.914 -0.174 0.000 2.341 595 V HA 0.030 4.153 4.120 0.004 0.000 0.240 595 V C 2.833 178.861 176.094 -0.109 0.000 1.035 595 V CA 1.219 63.443 62.300 -0.127 0.000 1.033 595 V CB -0.333 31.388 31.823 -0.170 0.000 0.678 595 V HN 0.144 nan 8.190 nan 0.000 0.464 596 R N 0.413 120.816 120.500 -0.161 0.000 2.052 596 R HA 0.003 4.346 4.340 0.004 0.000 0.224 596 R C 1.978 178.229 176.300 -0.081 0.000 1.149 596 R CA 1.314 57.345 56.100 -0.114 0.000 0.962 596 R CB -1.116 29.112 30.300 -0.121 0.000 0.856 596 R HN 0.461 nan 8.270 nan 0.000 0.433 597 D N 0.301 120.565 120.400 -0.227 0.000 2.117 597 D HA -0.146 4.497 4.640 0.004 0.000 0.197 597 D C 2.016 178.363 176.300 0.077 0.000 0.987 597 D CA 1.305 55.183 54.000 -0.204 0.000 0.829 597 D CB -0.180 40.077 40.800 -0.905 0.000 0.961 597 D HN 0.358 nan 8.370 nan 0.000 0.460 598 Y N -0.513 119.720 120.300 -0.112 0.000 2.347 598 Y HA -0.019 4.534 4.550 0.004 0.000 0.294 598 Y C 2.301 178.254 175.900 0.089 0.000 1.117 598 Y CA 0.195 58.308 58.100 0.022 0.000 1.184 598 Y CB 0.392 38.830 38.460 -0.037 0.000 1.047 598 Y HN 0.009 nan 8.280 nan 0.000 0.546 599 C N -0.752 118.661 119.300 0.188 0.000 3.228 599 C HA 0.168 4.631 4.460 0.004 0.000 0.290 599 C C 0.167 175.201 174.990 0.073 0.000 1.301 599 C CA -0.738 58.353 59.018 0.122 0.000 1.703 599 C CB -0.729 27.058 27.740 0.078 0.000 2.141 599 C HN 0.239 nan 8.230 nan 0.000 0.656 600 D N 1.587 122.025 120.400 0.063 0.000 2.472 600 D HA -0.009 4.633 4.640 0.004 0.000 0.237 600 D C 0.880 177.216 176.300 0.060 0.000 1.141 600 D CA 0.573 54.597 54.000 0.040 0.000 0.875 600 D CB 0.348 41.169 40.800 0.036 0.000 1.192 600 D HN 0.385 nan 8.370 nan 0.000 0.450 601 N N 0.036 118.759 118.700 0.039 0.000 2.149 601 N HA -0.180 4.562 4.740 0.004 0.000 0.188 601 N C 1.184 176.720 175.510 0.043 0.000 1.019 601 N CA 1.088 54.164 53.050 0.042 0.000 0.857 601 N CB 0.077 38.582 38.487 0.029 0.000 0.997 601 N HN 0.307 nan 8.380 nan 0.000 0.426 602 S N -0.278 115.445 115.700 0.039 0.000 2.634 602 S HA 0.260 4.732 4.470 0.004 0.000 0.221 602 S C 0.801 175.424 174.600 0.039 0.000 0.952 602 S CA -0.345 57.875 58.200 0.033 0.000 0.930 602 S CB 0.364 63.582 63.200 0.031 0.000 0.780 602 S HN 0.091 nan 8.310 nan 0.000 0.498 603 R N 0.149 120.688 120.500 0.065 0.000 3.006 603 R HA 0.410 4.753 4.340 0.004 0.000 0.150 603 R C 0.753 177.097 176.300 0.074 0.000 1.285 603 R CA -0.590 55.568 56.100 0.096 0.000 0.813 603 R CB -1.018 29.398 30.300 0.192 0.000 1.582 603 R HN 0.267 nan 8.270 nan 0.000 0.441 604 Y N 1.544 121.963 120.300 0.198 0.000 2.352 604 Y HA -0.065 4.487 4.550 0.004 0.000 0.292 604 Y C 0.748 176.718 175.900 0.116 0.000 1.136 604 Y CA 1.502 59.712 58.100 0.184 0.000 1.227 604 Y CB -0.144 38.496 38.460 0.299 0.000 0.991 604 Y HN 0.561 nan 8.280 nan 0.000 0.545 605 N N 0.750 119.595 118.700 0.242 0.000 2.708 605 N HA -0.209 4.533 4.740 0.004 0.000 0.255 605 N C 0.419 176.014 175.510 0.142 0.000 1.046 605 N CA 0.363 53.504 53.050 0.152 0.000 0.715 605 N CB -1.057 37.490 38.487 0.100 0.000 0.895 605 N HN 0.622 nan 8.380 nan 0.000 0.545 606 I N -2.522 118.136 120.570 0.148 0.000 3.883 606 I HA 0.072 4.244 4.170 0.004 0.000 0.326 606 I C 1.786 177.969 176.117 0.110 0.000 1.283 606 I CA -0.365 60.991 61.300 0.094 0.000 1.161 606 I CB -0.041 37.968 38.000 0.016 0.000 1.012 606 I HN 0.207 nan 8.210 nan 0.000 0.421 607 L N 1.255 122.566 121.223 0.148 0.000 2.013 607 L HA -0.210 4.133 4.340 0.004 0.000 0.212 607 L C 2.726 179.776 176.870 0.301 0.000 1.073 607 L CA 1.868 56.828 54.840 0.200 0.000 0.753 607 L CB -0.547 41.598 42.059 0.144 0.000 0.890 607 L HN 0.383 nan 8.230 nan 0.000 0.432 608 E N -0.354 120.013 120.200 0.279 0.000 2.017 608 E HA -0.290 4.062 4.350 0.004 0.000 0.193 608 E C 2.082 178.705 176.600 0.038 0.000 0.997 608 E CA 1.422 57.940 56.400 0.196 0.000 0.804 608 E CB -0.149 29.613 29.700 0.103 0.000 0.757 608 E HN 0.450 nan 8.360 nan 0.000 0.448 609 E N 0.589 120.795 120.200 0.009 0.000 2.097 609 E HA -0.195 4.158 4.350 0.004 0.000 0.196 609 E C 2.190 178.725 176.600 -0.108 0.000 1.000 609 E CA 1.229 57.587 56.400 -0.070 0.000 0.804 609 E CB 0.147 29.810 29.700 -0.063 0.000 0.740 609 E HN 0.035 nan 8.360 nan 0.000 0.454 610 V N 1.027 120.934 119.914 -0.012 0.000 2.295 610 V HA -0.262 3.860 4.120 0.004 0.000 0.246 610 V C 2.449 178.553 176.094 0.016 0.000 1.049 610 V CA 1.840 64.167 62.300 0.045 0.000 1.024 610 V CB -0.769 31.184 31.823 0.217 0.000 0.648 610 V HN 0.407 nan 8.190 nan 0.000 0.447 611 A N -0.584 122.293 122.820 0.096 0.000 1.972 611 A HA -0.208 4.114 4.320 0.004 0.000 0.219 611 A C 2.291 179.800 177.584 -0.125 0.000 1.169 611 A CA 1.700 53.789 52.037 0.087 0.000 0.635 611 A CB -0.399 18.792 19.000 0.318 0.000 0.810 611 A HN 0.520 nan 8.150 nan 0.000 0.446 612 K N -0.030 120.249 120.400 -0.202 0.000 2.009 612 K HA -0.147 4.175 4.320 0.004 0.000 0.210 612 K C 1.900 178.281 176.600 -0.364 0.000 1.049 612 K CA 1.537 57.661 56.287 -0.272 0.000 0.929 612 K CB -0.230 32.120 32.500 -0.249 0.000 0.714 612 K HN 0.362 nan 8.250 nan 0.000 0.440 613 K N 0.396 120.474 120.400 -0.536 0.000 2.209 613 K HA -0.055 4.267 4.320 0.004 0.000 0.204 613 K C 1.943 177.991 176.600 -0.920 0.000 1.048 613 K CA 1.045 56.740 56.287 -0.987 0.000 0.940 613 K CB -0.066 31.409 32.500 -1.708 0.000 0.729 613 K HN 0.243 nan 8.250 nan 0.000 0.451 614 M N 0.269 119.578 119.600 -0.485 0.000 2.595 614 M HA -0.059 4.423 4.480 0.004 0.000 0.248 614 M C -0.269 175.932 176.300 -0.166 0.000 1.119 614 M CA 0.391 55.553 55.300 -0.230 0.000 1.079 614 M CB -0.136 32.437 32.600 -0.045 0.000 1.472 614 M HN 0.033 nan 8.290 nan 0.000 0.501 615 D N 1.533 121.813 120.400 -0.200 0.000 2.723 615 D HA -0.150 4.492 4.640 0.004 0.000 0.236 615 D C -0.902 175.346 176.300 -0.086 0.000 1.138 615 D CA 0.440 54.352 54.000 -0.146 0.000 0.676 615 D CB -0.920 39.806 40.800 -0.123 0.000 1.069 615 D HN 0.290 nan 8.370 nan 0.000 0.430 616 L N -0.063 121.118 121.223 -0.070 0.000 2.418 616 L HA 0.300 4.642 4.340 0.004 0.000 0.265 616 L C 1.068 177.892 176.870 -0.076 0.000 1.143 616 L CA -0.721 54.114 54.840 -0.009 0.000 0.809 616 L CB 0.549 42.670 42.059 0.104 0.000 1.124 616 L HN 0.052 nan 8.230 nan 0.000 0.456 617 D N 2.399 122.783 120.400 -0.026 0.000 2.349 617 D HA 0.054 4.697 4.640 0.004 0.000 0.266 617 D C 0.366 176.571 176.300 -0.158 0.000 1.293 617 D CA 0.432 54.393 54.000 -0.064 0.000 0.926 617 D CB 0.901 41.704 40.800 0.005 0.000 1.090 617 D HN 0.423 nan 8.370 nan 0.000 0.502 618 M N 2.998 122.374 119.600 -0.373 0.000 2.371 618 M HA 0.120 4.602 4.480 0.004 0.000 0.246 618 M C 1.477 177.530 176.300 -0.411 0.000 1.103 618 M CA -0.067 54.740 55.300 -0.823 0.000 1.010 618 M CB 0.579 32.563 32.600 -1.027 0.000 1.457 618 M HN 0.177 nan 8.290 nan 0.000 0.486 619 R N 1.390 121.789 120.500 -0.168 0.000 2.240 619 R HA 0.037 4.380 4.340 0.004 0.000 0.203 619 R C -0.037 176.284 176.300 0.035 0.000 1.011 619 R CA 0.672 56.734 56.100 -0.064 0.000 1.007 619 R CB 0.080 30.348 30.300 -0.053 0.000 0.911 619 R HN 0.284 nan 8.270 nan 0.000 0.468 620 K N -0.517 119.944 120.400 0.103 0.000 2.482 620 K HA 0.219 4.541 4.320 0.004 0.000 0.251 620 K C 0.339 177.104 176.600 0.275 0.000 0.936 620 K CA -0.491 55.890 56.287 0.157 0.000 0.791 620 K CB 1.855 34.412 32.500 0.095 0.000 1.213 620 K HN -0.150 nan 8.250 nan 0.000 0.428 621 T N -1.651 113.042 114.554 0.230 0.000 2.849 621 T HA -0.237 4.116 4.350 0.004 0.000 0.270 621 T C 1.805 176.552 174.700 0.078 0.000 1.066 621 T CA 1.868 64.055 62.100 0.144 0.000 1.130 621 T CB -0.444 68.454 68.868 0.050 0.000 0.864 621 T HN 0.659 nan 8.240 nan 0.000 0.481 622 S N 1.697 117.450 115.700 0.089 0.000 2.555 622 S HA -0.030 4.443 4.470 0.004 0.000 0.230 622 S C 2.145 176.792 174.600 0.078 0.000 0.978 622 S CA 0.736 58.972 58.200 0.061 0.000 0.934 622 S CB -0.808 62.421 63.200 0.048 0.000 0.766 622 S HN 0.783 nan 8.310 nan 0.000 0.533 623 S N 1.985 117.766 115.700 0.134 0.000 2.474 623 S HA 0.122 4.594 4.470 0.004 0.000 0.235 623 S C 1.055 175.735 174.600 0.132 0.000 0.997 623 S CA 0.568 58.856 58.200 0.147 0.000 0.949 623 S CB -1.067 62.259 63.200 0.210 0.000 0.766 623 S HN 0.711 nan 8.310 nan 0.000 0.517 624 L N 0.535 121.807 121.223 0.082 0.000 3.717 624 L HA -0.173 4.170 4.340 0.004 0.000 0.411 624 L C 1.653 178.531 176.870 0.013 0.000 1.233 624 L CA 0.632 55.462 54.840 -0.016 0.000 0.917 624 L CB -2.589 39.471 42.059 0.002 0.000 1.902 624 L HN 0.724 nan 8.230 nan 0.000 0.894 625 W N 0.157 121.472 121.300 0.025 0.000 2.338 625 W HA -0.181 4.482 4.660 0.004 0.000 0.304 625 W C 1.742 178.284 176.519 0.038 0.000 1.212 625 W CA 1.519 58.881 57.345 0.028 0.000 1.264 625 W CB -0.802 28.666 29.460 0.013 0.000 1.142 625 W HN 0.284 nan 8.180 nan 0.000 0.512 626 K N 0.958 120.931 120.400 -0.713 0.000 2.057 626 K HA -0.161 4.161 4.320 0.004 0.000 0.207 626 K C 1.535 178.004 176.600 -0.218 0.000 1.049 626 K CA 2.325 58.232 56.287 -0.633 0.000 0.931 626 K CB -0.349 31.610 32.500 -0.902 0.000 0.714 626 K HN 0.076 nan 8.250 nan 0.000 0.440 627 D N 0.619 120.916 120.400 -0.172 0.000 2.117 627 D HA -0.141 4.502 4.640 0.004 0.000 0.198 627 D C 1.990 178.298 176.300 0.014 0.000 0.982 627 D CA 0.966 54.926 54.000 -0.066 0.000 0.828 627 D CB -0.014 40.753 40.800 -0.055 0.000 0.967 627 D HN 0.182 nan 8.370 nan 0.000 0.464 628 Q N 0.212 120.044 119.800 0.054 0.000 2.030 628 Q HA -0.140 4.202 4.340 0.004 0.000 0.204 628 Q C 2.341 178.441 176.000 0.166 0.000 0.986 628 Q CA 1.466 57.342 55.803 0.121 0.000 0.843 628 Q CB -0.239 28.592 28.738 0.154 0.000 0.904 628 Q HN 0.320 nan 8.270 nan 0.000 0.420 629 A N 0.783 123.716 122.820 0.188 0.000 1.933 629 A HA -0.190 4.133 4.320 0.004 0.000 0.218 629 A C 2.035 179.741 177.584 0.204 0.000 1.175 629 A CA 1.156 53.336 52.037 0.238 0.000 0.628 629 A CB -0.655 18.505 19.000 0.267 0.000 0.814 629 A HN 0.354 nan 8.150 nan 0.000 0.444 630 L N 0.071 121.366 121.223 0.120 0.000 2.012 630 L HA -0.156 4.187 4.340 0.004 0.000 0.210 630 L C 2.421 179.350 176.870 0.098 0.000 1.073 630 L CA 2.162 57.053 54.840 0.086 0.000 0.748 630 L CB -0.611 41.455 42.059 0.011 0.000 0.891 630 L HN 0.174 nan 8.230 nan 0.000 0.431 631 V N -0.361 119.612 119.914 0.099 0.000 2.343 631 V HA -0.225 3.897 4.120 0.004 0.000 0.247 631 V C 2.636 178.812 176.094 0.135 0.000 1.051 631 V CA 1.676 64.038 62.300 0.102 0.000 1.036 631 V CB -0.755 31.129 31.823 0.101 0.000 0.654 631 V HN 0.438 nan 8.190 nan 0.000 0.451 632 E N 0.068 120.389 120.200 0.202 0.000 2.110 632 E HA -0.157 4.195 4.350 0.004 0.000 0.193 632 E C 2.094 178.831 176.600 0.228 0.000 0.988 632 E CA 1.313 57.880 56.400 0.279 0.000 0.804 632 E CB -0.346 29.587 29.700 0.389 0.000 0.745 632 E HN 0.594 nan 8.360 nan 0.000 0.458 633 I N 1.382 122.104 120.570 0.253 0.000 2.315 633 I HA -0.221 3.952 4.170 0.004 0.000 0.248 633 I C 2.028 178.216 176.117 0.118 0.000 1.117 633 I CA 0.753 62.216 61.300 0.271 0.000 1.404 633 I CB -0.201 38.022 38.000 0.371 0.000 1.071 633 I HN 0.053 nan 8.210 nan 0.000 0.419 634 N N 0.740 119.488 118.700 0.079 0.000 2.270 634 N HA -0.055 4.688 4.740 0.004 0.000 0.181 634 N C 1.983 177.486 175.510 -0.011 0.000 1.016 634 N CA 1.200 54.258 53.050 0.015 0.000 0.870 634 N CB 0.060 38.550 38.487 0.006 0.000 0.979 634 N HN 0.351 nan 8.380 nan 0.000 0.431 635 I N 1.365 121.921 120.570 -0.024 0.000 2.252 635 I HA -0.218 3.954 4.170 0.004 0.000 0.245 635 I C 2.460 178.458 176.117 -0.197 0.000 1.102 635 I CA 0.753 61.981 61.300 -0.120 0.000 1.385 635 I CB -0.246 37.634 38.000 -0.201 0.000 1.064 635 I HN 0.039 nan 8.210 nan 0.000 0.414 636 A N 0.362 123.034 122.820 -0.247 0.000 1.908 636 A HA -0.170 4.153 4.320 0.004 0.000 0.218 636 A C 2.433 179.985 177.584 -0.054 0.000 1.181 636 A CA 1.873 53.725 52.037 -0.308 0.000 0.627 636 A CB -0.986 17.536 19.000 -0.798 0.000 0.818 636 A HN 0.244 nan 8.150 nan 0.000 0.445 637 V N -0.089 119.817 119.914 -0.014 0.000 2.295 637 V HA -0.249 3.873 4.120 0.004 0.000 0.246 637 V C 2.584 178.688 176.094 0.017 0.000 1.049 637 V CA 2.009 64.322 62.300 0.022 0.000 1.024 637 V CB -0.734 31.015 31.823 -0.123 0.000 0.648 637 V HN 0.564 nan 8.190 nan 0.000 0.447 638 L N -1.373 119.835 121.223 -0.025 0.000 2.027 638 L HA -0.202 4.141 4.340 0.004 0.000 0.206 638 L C 2.498 179.411 176.870 0.072 0.000 1.074 638 L CA 2.002 56.841 54.840 -0.003 0.000 0.745 638 L CB -0.768 41.287 42.059 -0.007 0.000 0.898 638 L HN 0.395 nan 8.230 nan 0.000 0.433 639 Y N 0.502 120.758 120.300 -0.074 0.000 2.165 639 Y HA -0.308 4.244 4.550 0.004 0.000 0.286 639 Y C 2.714 178.605 175.900 -0.015 0.000 1.155 639 Y CA 1.829 59.877 58.100 -0.086 0.000 1.164 639 Y CB -0.239 38.102 38.460 -0.199 0.000 0.978 639 Y HN 0.079 nan 8.280 nan 0.000 0.513 640 S N -0.164 115.531 115.700 -0.008 0.000 2.357 640 S HA -0.118 4.354 4.470 0.004 0.000 0.221 640 S C 1.748 176.341 174.600 -0.012 0.000 1.031 640 S CA 1.244 59.417 58.200 -0.045 0.000 0.982 640 S CB -0.635 62.642 63.200 0.128 0.000 0.853 640 S HN 0.420 nan 8.310 nan 0.000 0.458 641 F N 2.096 121.990 119.950 -0.094 0.000 2.102 641 F HA -0.105 4.424 4.527 0.004 0.000 0.298 641 F C 2.664 178.404 175.800 -0.100 0.000 1.105 641 F CA 1.194 59.158 58.000 -0.061 0.000 1.239 641 F CB -0.800 38.191 39.000 -0.015 0.000 0.991 641 F HN 0.199 nan 8.300 nan 0.000 0.474 642 Q N -0.569 119.269 119.800 0.063 0.000 2.096 642 Q HA -0.176 4.166 4.340 0.004 0.000 0.204 642 Q C 2.319 178.239 176.000 -0.133 0.000 0.982 642 Q CA 1.930 57.709 55.803 -0.039 0.000 0.850 642 Q CB -0.403 28.309 28.738 -0.043 0.000 0.901 642 Q HN 0.266 nan 8.270 nan 0.000 0.422 643 S N 0.874 116.415 115.700 -0.266 0.000 2.399 643 S HA -0.110 4.362 4.470 0.004 0.000 0.231 643 S C 0.852 175.337 174.600 -0.192 0.000 1.022 643 S CA 1.156 59.171 58.200 -0.309 0.000 0.983 643 S CB -0.026 62.848 63.200 -0.542 0.000 0.803 643 S HN 0.320 nan 8.310 nan 0.000 0.480 644 D N 0.566 120.865 120.400 -0.168 0.000 2.340 644 D HA 0.166 4.808 4.640 0.004 0.000 0.217 644 D C -0.018 176.215 176.300 -0.112 0.000 1.081 644 D CA 0.087 54.003 54.000 -0.139 0.000 0.842 644 D CB 0.040 40.737 40.800 -0.172 0.000 0.934 644 D HN 0.292 nan 8.370 nan 0.000 0.511 645 K N -0.468 119.876 120.400 -0.092 0.000 3.125 645 K HA -0.133 4.190 4.320 0.004 0.000 0.268 645 K C -0.708 175.858 176.600 -0.057 0.000 1.078 645 K CA 0.120 56.366 56.287 -0.068 0.000 0.775 645 K CB -1.810 30.650 32.500 -0.066 0.000 1.253 645 K HN 0.022 nan 8.250 nan 0.000 0.486 646 V N 1.325 121.215 119.914 -0.041 0.000 2.398 646 V HA 0.134 4.256 4.120 0.004 0.000 0.286 646 V C 0.861 177.039 176.094 0.142 0.000 1.026 646 V CA -0.626 61.676 62.300 0.003 0.000 0.868 646 V CB 1.816 33.540 31.823 -0.166 0.000 0.982 646 V HN 0.223 nan 8.190 nan 0.000 0.443 647 T N 6.576 121.178 114.554 0.080 0.000 2.908 647 T HA 0.400 4.753 4.350 0.004 0.000 0.301 647 T C -0.233 174.564 174.700 0.161 0.000 1.019 647 T CA 0.881 62.962 62.100 -0.031 0.000 1.152 647 T CB 0.079 68.772 68.868 -0.291 0.000 0.966 647 T HN 0.567 nan 8.240 nan 0.000 0.540 648 I N 2.342 122.948 120.570 0.059 0.000 2.984 648 I HA 0.623 4.795 4.170 0.004 0.000 0.303 648 I C -1.546 174.620 176.117 0.082 0.000 1.381 648 I CA -0.944 60.431 61.300 0.125 0.000 0.988 648 I CB 1.971 39.973 38.000 0.004 0.000 1.307 648 I HN 0.441 nan 8.210 nan 0.000 0.460 649 V N 4.621 124.637 119.914 0.169 0.000 2.735 649 V HA 0.511 4.634 4.120 0.004 0.000 0.310 649 V C -1.238 174.914 176.094 0.097 0.000 1.061 649 V CA -0.284 62.106 62.300 0.150 0.000 0.913 649 V CB 2.243 34.233 31.823 0.277 0.000 1.005 649 V HN 0.872 nan 8.190 nan 0.000 0.428 650 D N 3.700 124.135 120.400 0.059 0.000 2.329 650 D HA 0.212 4.854 4.640 0.004 0.000 0.246 650 D C 1.234 177.538 176.300 0.007 0.000 1.111 650 D CA 0.132 54.149 54.000 0.028 0.000 0.941 650 D CB 0.564 41.353 40.800 -0.019 0.000 1.169 650 D HN 0.736 nan 8.370 nan 0.000 0.441 651 H N 0.238 119.242 119.070 -0.110 0.000 2.457 651 H HA -0.137 4.421 4.556 0.004 0.000 0.294 651 H C 0.961 176.178 175.328 -0.185 0.000 1.064 651 H CA 1.256 57.203 56.048 -0.168 0.000 1.330 651 H CB -0.561 29.053 29.762 -0.247 0.000 1.395 651 H HN 0.520 nan 8.280 nan 0.000 0.541 652 H N 1.410 120.282 119.070 -0.329 0.000 2.276 652 H HA -0.028 4.530 4.556 0.004 0.000 0.301 652 H C 2.439 177.750 175.328 -0.028 0.000 1.073 652 H CA 1.546 57.501 56.048 -0.155 0.000 1.311 652 H CB -0.123 29.518 29.762 -0.201 0.000 1.379 652 H HN 0.347 nan 8.280 nan 0.000 0.494 653 S N 0.918 116.674 115.700 0.093 0.000 2.359 653 S HA -0.140 4.332 4.470 0.004 0.000 0.224 653 S C 2.493 177.165 174.600 0.120 0.000 1.035 653 S CA 1.017 59.275 58.200 0.096 0.000 1.018 653 S CB -0.396 62.852 63.200 0.080 0.000 0.876 653 S HN 0.545 nan 8.310 nan 0.000 0.448 654 A N 1.811 124.703 122.820 0.120 0.000 1.902 654 A HA -0.143 4.179 4.320 0.004 0.000 0.217 654 A C 2.485 180.174 177.584 0.175 0.000 1.181 654 A CA 2.226 54.354 52.037 0.152 0.000 0.623 654 A CB -1.489 17.593 19.000 0.136 0.000 0.818 654 A HN 0.653 nan 8.150 nan 0.000 0.443 655 T N -2.111 112.531 114.554 0.147 0.000 2.821 655 T HA -0.140 4.213 4.350 0.004 0.000 0.267 655 T C 1.764 176.602 174.700 0.230 0.000 1.046 655 T CA 1.449 63.662 62.100 0.189 0.000 1.139 655 T CB -0.342 68.603 68.868 0.130 0.000 0.871 655 T HN 0.624 nan 8.240 nan 0.000 0.454 656 E N 1.123 121.429 120.200 0.176 0.000 2.051 656 E HA -0.139 4.213 4.350 0.004 0.000 0.192 656 E C 2.338 179.026 176.600 0.146 0.000 0.991 656 E CA 1.320 57.809 56.400 0.149 0.000 0.799 656 E CB -0.247 29.522 29.700 0.116 0.000 0.748 656 E HN 0.534 nan 8.360 nan 0.000 0.449 657 S N 0.227 116.022 115.700 0.158 0.000 2.368 657 S HA -0.148 4.324 4.470 0.004 0.000 0.225 657 S C 1.491 176.204 174.600 0.189 0.000 1.030 657 S CA 1.075 59.368 58.200 0.154 0.000 0.999 657 S CB -0.455 62.839 63.200 0.157 0.000 0.844 657 S HN 0.388 nan 8.310 nan 0.000 0.459 658 F N 2.449 122.469 119.950 0.117 0.000 2.126 658 F HA -0.127 4.402 4.527 0.004 0.000 0.299 658 F C 1.827 177.727 175.800 0.166 0.000 1.096 658 F CA 1.061 59.149 58.000 0.147 0.000 1.255 658 F CB -0.256 38.814 39.000 0.116 0.000 0.997 658 F HN 0.099 nan 8.300 nan 0.000 0.479 659 I N 0.575 121.190 120.570 0.074 0.000 2.226 659 I HA -0.282 3.891 4.170 0.004 0.000 0.245 659 I C 2.239 178.310 176.117 -0.077 0.000 1.100 659 I CA 1.490 62.780 61.300 -0.017 0.000 1.374 659 I CB -1.286 36.771 38.000 0.095 0.000 1.057 659 I HN 0.212 nan 8.210 nan 0.000 0.413 660 K N -0.408 119.987 120.400 -0.009 0.000 2.057 660 K HA -0.244 4.079 4.320 0.004 0.000 0.207 660 K C 2.183 178.771 176.600 -0.020 0.000 1.049 660 K CA 1.525 57.810 56.287 -0.002 0.000 0.931 660 K CB -0.393 32.129 32.500 0.037 0.000 0.714 660 K HN 0.327 nan 8.250 nan 0.000 0.440 661 H N 1.005 119.997 119.070 -0.129 0.000 2.321 661 H HA -0.076 4.482 4.556 0.004 0.000 0.300 661 H C 2.055 177.258 175.328 -0.208 0.000 1.087 661 H CA 2.067 58.026 56.048 -0.148 0.000 1.319 661 H CB -0.063 29.604 29.762 -0.158 0.000 1.379 661 H HN 0.069 nan 8.280 nan 0.000 0.501 662 M N 0.100 119.399 119.600 -0.503 0.000 2.117 662 M HA -0.168 4.315 4.480 0.004 0.000 0.262 662 M C 1.904 178.138 176.300 -0.110 0.000 1.065 662 M CA 2.078 57.123 55.300 -0.425 0.000 1.114 662 M CB -0.026 32.301 32.600 -0.455 0.000 1.361 662 M HN 0.449 nan 8.290 nan 0.000 0.408 663 E N 0.012 120.142 120.200 -0.117 0.000 2.077 663 E HA -0.238 4.114 4.350 0.004 0.000 0.193 663 E C 1.691 178.284 176.600 -0.012 0.000 0.989 663 E CA 1.516 57.884 56.400 -0.053 0.000 0.800 663 E CB -0.307 29.354 29.700 -0.066 0.000 0.746 663 E HN 0.556 nan 8.360 nan 0.000 0.452 664 N N 0.819 119.482 118.700 -0.061 0.000 2.142 664 N HA -0.173 4.570 4.740 0.004 0.000 0.186 664 N C 1.651 177.122 175.510 -0.064 0.000 1.023 664 N CA 1.095 54.119 53.050 -0.044 0.000 0.852 664 N CB 0.115 38.584 38.487 -0.030 0.000 0.998 664 N HN 0.075 nan 8.380 nan 0.000 0.424 665 E N -0.461 119.632 120.200 -0.177 0.000 2.077 665 E HA -0.191 4.162 4.350 0.004 0.000 0.193 665 E C 1.801 178.335 176.600 -0.110 0.000 0.989 665 E CA 0.971 57.244 56.400 -0.211 0.000 0.800 665 E CB -0.489 28.958 29.700 -0.422 0.000 0.746 665 E HN 0.551 nan 8.360 nan 0.000 0.452 666 Y N 1.031 121.259 120.300 -0.120 0.000 2.165 666 Y HA -0.194 4.359 4.550 0.004 0.000 0.286 666 Y C 2.679 178.559 175.900 -0.032 0.000 1.155 666 Y CA 1.618 59.688 58.100 -0.049 0.000 1.164 666 Y CB -0.180 38.259 38.460 -0.035 0.000 0.978 666 Y HN -0.034 nan 8.280 nan 0.000 0.513 667 R N -1.621 118.945 120.500 0.109 0.000 2.075 667 R HA -0.117 4.226 4.340 0.004 0.000 0.232 667 R C 1.995 178.310 176.300 0.025 0.000 1.126 667 R CA 1.733 57.867 56.100 0.056 0.000 0.963 667 R CB -0.512 29.808 30.300 0.033 0.000 0.858 667 R HN 0.320 nan 8.270 nan 0.000 0.435 668 C N -1.661 117.643 119.300 0.006 0.000 2.791 668 C HA 0.287 4.750 4.460 0.004 0.000 0.288 668 C C 2.074 177.055 174.990 -0.015 0.000 1.271 668 C CA -0.381 58.639 59.018 0.002 0.000 1.726 668 C CB -0.160 27.590 27.740 0.017 0.000 2.145 668 C HN 0.414 nan 8.230 nan 0.000 0.572 669 R N 0.210 120.681 120.500 -0.048 0.000 2.373 669 R HA 0.250 4.593 4.340 0.004 0.000 0.221 669 R C 1.501 177.748 176.300 -0.089 0.000 0.893 669 R CA 0.870 56.926 56.100 -0.073 0.000 1.049 669 R CB 0.330 30.559 30.300 -0.118 0.000 1.119 669 R HN 0.476 nan 8.270 nan 0.000 0.535 670 G N -0.164 108.585 108.800 -0.084 0.000 2.159 670 G HA2 -0.194 3.768 3.960 0.004 0.000 0.256 670 G HA3 -0.194 3.768 3.960 0.004 0.000 0.256 670 G C 0.122 174.887 174.900 -0.225 0.000 0.977 670 G CA 0.092 45.144 45.100 -0.080 0.000 0.652 670 G HN 0.771 nan 8.290 nan 0.000 0.531 671 G N -2.405 106.128 108.800 -0.444 0.000 2.316 671 G HA2 0.547 4.510 3.960 0.004 0.000 0.296 671 G HA3 0.547 4.510 3.960 0.004 0.000 0.296 671 G C -0.989 173.544 174.900 -0.612 0.000 1.399 671 G CA 0.333 44.947 45.100 -0.809 0.000 0.833 671 G HN 1.777 nan 8.290 nan 0.000 0.565 672 C N 2.413 121.391 119.300 -0.537 0.000 2.982 672 C HA 0.661 5.124 4.460 0.004 0.000 0.372 672 C C -2.546 172.354 174.990 -0.151 0.000 1.061 672 C CA -1.237 57.639 59.018 -0.236 0.000 1.309 672 C CB 0.838 28.490 27.740 -0.147 0.000 1.766 672 C HN 0.657 nan 8.230 nan 0.000 0.504 673 P HA 0.429 nan 4.420 nan 0.000 0.271 673 P C -0.631 176.570 177.300 -0.165 0.000 1.220 673 P CA 0.536 63.271 63.100 -0.609 0.000 0.768 673 P CB 1.247 32.335 31.700 -1.019 0.000 0.848 674 A N 2.416 125.216 122.820 -0.032 0.000 2.520 674 A HA 0.444 4.766 4.320 0.004 0.000 0.298 674 A C -1.213 176.436 177.584 0.107 0.000 1.051 674 A CA -0.539 51.565 52.037 0.112 0.000 0.690 674 A CB 1.374 20.570 19.000 0.327 0.000 1.281 674 A HN 0.455 nan 8.150 nan 0.000 0.402 675 D N 1.767 122.221 120.400 0.089 0.000 2.454 675 D HA 0.162 4.804 4.640 0.004 0.000 0.225 675 D C 0.694 177.140 176.300 0.243 0.000 1.081 675 D CA -0.511 53.574 54.000 0.142 0.000 0.864 675 D CB 0.475 41.309 40.800 0.056 0.000 1.040 675 D HN 0.592 nan 8.370 nan 0.000 0.517 676 W N 4.020 125.368 121.300 0.080 0.000 2.338 676 W HA -0.237 4.425 4.660 0.004 0.000 0.304 676 W C 1.675 178.243 176.519 0.081 0.000 1.212 676 W CA 1.077 58.460 57.345 0.063 0.000 1.264 676 W CB 0.054 29.530 29.460 0.026 0.000 1.142 676 W HN 0.310 nan 8.180 nan 0.000 0.512 677 V N -0.249 119.992 119.914 0.545 0.000 2.453 677 V HA -0.327 3.795 4.120 0.004 0.000 0.252 677 V C 1.505 177.724 176.094 0.208 0.000 1.068 677 V CA 2.169 64.724 62.300 0.425 0.000 1.070 677 V CB -0.876 31.196 31.823 0.415 0.000 0.664 677 V HN 0.333 nan 8.190 nan 0.000 0.461 678 W N -1.730 119.571 121.300 0.002 0.000 2.683 678 W HA 0.252 4.915 4.660 0.004 0.000 0.267 678 W C 2.162 178.593 176.519 -0.147 0.000 1.243 678 W CA -0.131 57.183 57.345 -0.051 0.000 1.380 678 W CB -0.126 29.327 29.460 -0.011 0.000 1.063 678 W HN 0.055 nan 8.180 nan 0.000 0.599 679 I N 0.111 120.675 120.570 -0.010 0.000 2.252 679 I HA -0.105 4.067 4.170 0.004 0.000 0.245 679 I C 0.693 176.630 176.117 -0.300 0.000 1.102 679 I CA 0.891 62.054 61.300 -0.228 0.000 1.385 679 I CB -1.566 36.228 38.000 -0.344 0.000 1.064 679 I HN -0.412 nan 8.210 nan 0.000 0.414 680 V N 3.948 123.590 119.914 -0.453 0.000 2.485 680 V HA 0.041 4.163 4.120 0.004 0.000 0.287 680 V C -1.875 174.049 176.094 -0.284 0.000 1.022 680 V CA -0.935 61.074 62.300 -0.486 0.000 1.067 680 V CB -0.080 31.193 31.823 -0.917 0.000 0.967 680 V HN 0.137 nan 8.190 nan 0.000 0.479 681 P HA 0.125 nan 4.420 nan 0.000 0.268 681 P C -1.935 175.244 177.300 -0.202 0.000 1.208 681 P CA -1.022 61.964 63.100 -0.192 0.000 0.777 681 P CB 0.111 31.705 31.700 -0.177 0.000 0.875 682 P HA 0.063 nan 4.420 nan 0.000 0.253 682 P C -0.109 177.084 177.300 -0.178 0.000 1.260 682 P CA 0.877 63.866 63.100 -0.185 0.000 0.800 682 P CB 0.062 31.648 31.700 -0.190 0.000 1.162 683 M N -4.731 114.729 119.600 -0.232 0.000 2.593 683 M HA 0.560 5.042 4.480 0.004 0.000 0.290 683 M C -0.196 176.001 176.300 -0.172 0.000 1.244 683 M CA -0.693 54.489 55.300 -0.196 0.000 0.857 683 M CB 1.916 34.381 32.600 -0.224 0.000 1.738 683 M HN -0.384 nan 8.290 nan 0.000 0.461 684 S N 0.360 116.008 115.700 -0.087 0.000 3.533 684 S HA -0.174 4.298 4.470 0.004 0.000 0.347 684 S C 1.104 175.678 174.600 -0.044 0.000 1.101 684 S CA 0.832 59.019 58.200 -0.022 0.000 1.009 684 S CB -1.923 61.334 63.200 0.096 0.000 0.916 684 S HN 1.205 nan 8.310 nan 0.000 0.496 685 G N 2.201 110.945 108.800 -0.093 0.000 2.631 685 G HA2 -0.345 3.618 3.960 0.004 0.000 0.219 685 G HA3 -0.345 3.618 3.960 0.004 0.000 0.219 685 G C 1.445 176.214 174.900 -0.218 0.000 1.214 685 G CA 1.652 46.699 45.100 -0.089 0.000 0.785 685 G HN 1.310 nan 8.290 nan 0.000 0.596 686 S N 0.593 115.912 115.700 -0.635 0.000 2.561 686 S HA 0.075 4.548 4.470 0.004 0.000 0.225 686 S C 2.070 176.636 174.600 -0.057 0.000 0.977 686 S CA 0.818 58.495 58.200 -0.871 0.000 0.926 686 S CB -0.357 62.038 63.200 -1.342 0.000 0.769 686 S HN 0.769 nan 8.310 nan 0.000 0.533 687 I N 0.874 121.449 120.570 0.007 0.000 3.812 687 I HA 0.260 4.432 4.170 0.004 0.000 0.320 687 I C 0.409 176.661 176.117 0.225 0.000 1.276 687 I CA -0.267 61.115 61.300 0.137 0.000 1.164 687 I CB -0.576 37.497 38.000 0.121 0.000 1.009 687 I HN 0.221 nan 8.210 nan 0.000 0.431 688 T N -1.951 112.727 114.554 0.208 0.000 2.895 688 T HA 0.493 4.845 4.350 0.004 0.000 0.283 688 T C -1.735 173.144 174.700 0.299 0.000 1.014 688 T CA -1.913 60.324 62.100 0.228 0.000 1.037 688 T CB 1.802 70.753 68.868 0.138 0.000 1.006 688 T HN -0.101 nan 8.240 nan 0.000 0.468 689 P HA -0.014 nan 4.420 nan 0.000 0.225 689 P C 1.837 179.344 177.300 0.346 0.000 1.156 689 P CA 0.642 63.939 63.100 0.329 0.000 0.787 689 P CB -0.329 31.503 31.700 0.220 0.000 0.802 690 V N -3.182 116.882 119.914 0.251 0.000 2.490 690 V HA -0.224 3.899 4.120 0.004 0.000 0.250 690 V C 2.344 178.526 176.094 0.147 0.000 1.061 690 V CA 1.317 63.728 62.300 0.185 0.000 1.064 690 V CB -2.308 29.548 31.823 0.055 0.000 0.670 690 V HN -0.100 nan 8.190 nan 0.000 0.461 691 F N 1.722 121.649 119.950 -0.037 0.000 2.154 691 F HA -0.212 4.317 4.527 0.003 0.000 0.301 691 F C 2.448 178.391 175.800 0.238 0.000 1.087 691 F CA 2.377 60.380 58.000 0.005 0.000 1.274 691 F CB -0.262 38.638 39.000 -0.167 0.000 1.009 691 F HN 0.285 nan 8.300 nan 0.000 0.485 692 H N -1.162 118.238 119.070 0.549 0.000 2.539 692 H HA 0.110 4.668 4.556 0.004 0.000 0.269 692 H C 0.280 175.849 175.328 0.401 0.000 0.980 692 H CA 0.200 56.522 56.048 0.457 0.000 1.152 692 H CB -0.091 29.915 29.762 0.407 0.000 1.407 692 H HN 0.249 nan 8.280 nan 0.000 0.564 693 Q N 2.031 122.110 119.800 0.466 0.000 2.340 693 Q HA 0.145 4.487 4.340 0.004 0.000 0.259 693 Q C -0.573 175.665 176.000 0.398 0.000 0.964 693 Q CA -0.384 55.643 55.803 0.373 0.000 0.900 693 Q CB 0.733 29.660 28.738 0.316 0.000 1.228 693 Q HN 0.239 nan 8.270 nan 0.000 0.449 694 E N 3.532 123.912 120.200 0.301 0.000 2.392 694 E HA 0.218 4.570 4.350 0.004 0.000 0.264 694 E C -0.459 176.285 176.600 0.239 0.000 1.024 694 E CA 0.392 56.929 56.400 0.230 0.000 0.903 694 E CB 0.767 30.584 29.700 0.196 0.000 0.963 694 E HN 0.589 nan 8.360 nan 0.000 0.432 695 M N 2.313 122.061 119.600 0.247 0.000 2.550 695 M HA 0.425 4.907 4.480 0.004 0.000 0.292 695 M C -1.119 175.312 176.300 0.219 0.000 1.221 695 M CA -0.687 54.779 55.300 0.278 0.000 0.873 695 M CB 1.827 34.638 32.600 0.351 0.000 1.727 695 M HN 0.246 nan 8.290 nan 0.000 0.459 696 L N 1.669 123.033 121.223 0.235 0.000 2.356 696 L HA 0.520 4.862 4.340 0.004 0.000 0.277 696 L C -0.678 176.281 176.870 0.149 0.000 0.996 696 L CA -0.454 54.521 54.840 0.225 0.000 0.822 696 L CB 1.822 44.076 42.059 0.325 0.000 1.256 696 L HN 0.712 nan 8.230 nan 0.000 0.413 697 N N 3.164 121.947 118.700 0.138 0.000 2.417 697 N HA 0.527 5.270 4.740 0.004 0.000 0.274 697 N C -1.685 173.898 175.510 0.121 0.000 0.987 697 N CA -0.354 52.712 53.050 0.026 0.000 0.912 697 N CB 1.326 39.844 38.487 0.052 0.000 1.177 697 N HN 0.494 nan 8.380 nan 0.000 0.490 698 Y N 0.182 120.506 120.300 0.040 0.000 2.670 698 Y HA 0.508 5.060 4.550 0.004 0.000 0.334 698 Y C -1.251 174.657 175.900 0.013 0.000 1.185 698 Y CA -1.353 56.765 58.100 0.030 0.000 1.053 698 Y CB 0.887 39.375 38.460 0.046 0.000 1.298 698 Y HN 0.192 nan 8.280 nan 0.000 0.459 699 R N 1.842 122.466 120.500 0.206 0.000 2.265 699 R HA 0.653 4.996 4.340 0.004 0.000 0.328 699 R C -1.406 174.967 176.300 0.122 0.000 0.969 699 R CA -0.548 55.605 56.100 0.088 0.000 0.832 699 R CB 1.236 31.570 30.300 0.055 0.000 1.139 699 R HN 0.632 nan 8.270 nan 0.000 0.457 700 L N 1.789 123.055 121.223 0.071 0.000 2.330 700 L HA 0.573 4.915 4.340 0.004 0.000 0.271 700 L C 0.437 177.318 176.870 0.018 0.000 1.013 700 L CA -0.846 54.034 54.840 0.067 0.000 0.816 700 L CB 2.183 44.282 42.059 0.066 0.000 1.287 700 L HN 0.635 nan 8.230 nan 0.000 0.435 701 T N -1.151 113.421 114.554 0.030 0.000 2.918 701 T HA 0.585 4.938 4.350 0.004 0.000 0.286 701 T C -2.639 172.099 174.700 0.064 0.000 1.026 701 T CA -2.243 59.868 62.100 0.018 0.000 1.031 701 T CB 1.558 70.443 68.868 0.028 0.000 1.046 701 T HN 0.196 nan 8.240 nan 0.000 0.479 702 P HA 0.273 nan 4.420 nan 0.000 0.267 702 P C -0.535 176.676 177.300 -0.148 0.000 1.201 702 P CA -0.124 62.938 63.100 -0.064 0.000 0.775 702 P CB 0.389 32.042 31.700 -0.079 0.000 0.854 703 S N 0.434 115.995 115.700 -0.232 0.000 2.556 703 S HA 0.640 5.113 4.470 0.004 0.000 0.271 703 S C -1.255 173.124 174.600 -0.368 0.000 1.135 703 S CA -0.851 57.204 58.200 -0.241 0.000 0.858 703 S CB 0.712 63.844 63.200 -0.114 0.000 1.114 703 S HN 0.125 nan 8.310 nan 0.000 0.468 704 F N 1.552 121.428 119.950 -0.124 0.000 2.408 704 F HA 0.579 5.109 4.527 0.004 0.000 0.344 704 F C 0.919 176.596 175.800 -0.204 0.000 1.112 704 F CA -0.257 57.658 58.000 -0.142 0.000 1.096 704 F CB 1.241 40.131 39.000 -0.182 0.000 1.129 704 F HN 0.508 nan 8.300 nan 0.000 0.486 705 E N 2.288 122.486 120.200 -0.004 0.000 2.299 705 E HA 0.276 4.628 4.350 0.004 0.000 0.265 705 E C -1.181 175.305 176.600 -0.190 0.000 0.911 705 E CA -0.929 55.388 56.400 -0.137 0.000 0.789 705 E CB 1.891 31.568 29.700 -0.039 0.000 1.246 705 E HN 0.447 nan 8.360 nan 0.000 0.427 706 Y N 0.875 121.189 120.300 0.024 0.000 2.357 706 Y HA 0.124 4.677 4.550 0.004 0.000 0.340 706 Y C 1.093 176.987 175.900 -0.011 0.000 1.260 706 Y CA 0.065 58.167 58.100 0.004 0.000 1.425 706 Y CB 0.752 39.203 38.460 -0.014 0.000 1.326 706 Y HN 0.283 nan 8.280 nan 0.000 0.580 707 Q N 0.643 120.527 119.800 0.141 0.000 2.456 707 Q HA 0.601 4.944 4.340 0.004 0.000 0.284 707 Q C -3.055 172.916 176.000 -0.049 0.000 1.061 707 Q CA -2.487 53.333 55.803 0.029 0.000 0.799 707 Q CB 1.562 30.299 28.738 -0.001 0.000 1.445 707 Q HN 0.281 nan 8.270 nan 0.000 0.411 708 P HA 0.101 nan 4.420 nan 0.000 0.269 708 P C -0.876 176.213 177.300 -0.352 0.000 1.215 708 P CA -0.133 62.852 63.100 -0.191 0.000 0.780 708 P CB 0.341 31.939 31.700 -0.171 0.000 0.898 709 D N 2.700 122.782 120.400 -0.530 0.000 2.455 709 D HA -0.005 4.637 4.640 0.004 0.000 0.241 709 D C -1.204 174.444 176.300 -1.088 0.000 1.138 709 D CA -0.918 52.470 54.000 -1.019 0.000 0.877 709 D CB 0.415 40.293 40.800 -1.535 0.000 1.187 709 D HN 0.257 nan 8.370 nan 0.000 0.451 710 P HA -0.090 nan 4.420 nan 0.000 0.222 710 P C 1.404 178.128 177.300 -0.960 0.000 1.153 710 P CA 0.811 63.285 63.100 -1.044 0.000 0.798 710 P CB -0.098 30.715 31.700 -1.478 0.000 0.796 711 W N 0.600 121.429 121.300 -0.786 0.000 2.421 711 W HA 0.019 4.682 4.660 0.004 0.000 0.270 711 W C 1.395 177.922 176.519 0.013 0.000 1.233 711 W CA 0.482 57.698 57.345 -0.216 0.000 1.226 711 W CB -2.205 27.307 29.460 0.088 0.000 1.121 711 W HN -0.169 nan 8.180 nan 0.000 0.579 712 N N 0.406 118.963 118.700 -0.238 0.000 2.409 712 N HA -0.080 4.662 4.740 0.004 0.000 0.179 712 N C 1.585 177.069 175.510 -0.042 0.000 1.032 712 N CA 2.273 55.273 53.050 -0.082 0.000 0.898 712 N CB -0.367 38.002 38.487 -0.196 0.000 0.971 712 N HN 0.531 nan 8.380 nan 0.000 0.441 713 T N -3.891 110.604 114.554 -0.099 0.000 2.964 713 T HA 0.049 4.401 4.350 0.004 0.000 0.249 713 T C 0.662 175.354 174.700 -0.014 0.000 1.000 713 T CA -0.265 61.799 62.100 -0.060 0.000 0.992 713 T CB -0.198 68.605 68.868 -0.109 0.000 1.087 713 T HN 0.081 nan 8.240 nan 0.000 0.489 714 H N 1.793 120.799 119.070 -0.105 0.000 3.034 714 H HA 0.362 4.920 4.556 0.004 0.000 0.324 714 H C -0.503 174.768 175.328 -0.095 0.000 1.015 714 H CA 0.096 56.064 56.048 -0.133 0.000 1.429 714 H CB 0.364 30.022 29.762 -0.174 0.000 1.429 714 H HN 0.069 nan 8.280 nan 0.000 0.585 715 V N 7.263 126.741 119.914 -0.728 0.000 2.368 715 V HA 0.008 4.130 4.120 0.004 0.000 0.266 715 V C -0.248 175.394 176.094 -0.753 0.000 1.045 715 V CA -0.392 61.617 62.300 -0.485 0.000 0.899 715 V CB -0.236 31.411 31.823 -0.293 0.000 1.006 715 V HN 0.737 nan 8.190 nan 0.000 0.470 716 W N 5.104 126.279 121.300 -0.208 0.000 2.304 716 W HA 0.317 4.980 4.660 0.004 0.000 0.313 716 W C 1.296 177.802 176.519 -0.021 0.000 1.323 716 W CA -0.328 57.019 57.345 0.004 0.000 1.223 716 W CB 0.748 30.284 29.460 0.127 0.000 1.237 716 W HN 0.522 nan 8.180 nan 0.000 0.535 717 K N 2.465 122.993 120.400 0.213 0.000 2.202 717 K HA 0.324 4.646 4.320 0.004 0.000 0.201 717 K C 0.959 177.651 176.600 0.153 0.000 1.051 717 K CA 0.726 57.087 56.287 0.122 0.000 0.977 717 K CB 0.108 32.644 32.500 0.059 0.000 0.792 717 K HN 0.703 nan 8.250 nan 0.000 0.469 718 G N 0.000 108.938 108.800 0.230 0.000 5.446 718 G HA2 0.000 3.962 3.960 0.004 0.000 0.244 718 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 718 G CA 0.000 45.196 45.100 0.160 0.000 0.502 718 G HN 0.000 nan 8.290 nan 0.000 0.925