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 1zzu_1_B DATA FIRST_RESID 299 DATA SEQUENCE RFLKVKNWET DVVLTDTLHL KSTLETGCTE HICMGSIVLP XXXXXXXXXV DATA SEQUENCE RTKDQLFPLA KEFLDQYYSS IKRFGSKAHM DRLEEVNKEI ESTSTYQLKD DATA SEQUENCE TELIYGAKHA WRNASRCVGR IQWSKLQVFD ARDCTTAHGM FNYICNHVKY DATA SEQUENCE ATNKGNLRSA ITIFPQRTDG KHDFRVWNSQ LIRYAGYKQP DGSTLGDPAN DATA SEQUENCE VQFTEICIQQ GWKAPRGRFD VLPLLLQANG NDPELFQIPP ELVLEVPIRH DATA SEQUENCE PKFDWFKDLG LKWYGLPAVS NMLLEIGGLE FSACPFSGWY MGTEIGVRNY DATA SEQUENCE CDNSRYNILE EVAKKMDLDM RKTSSLWKDQ ALVEINIAVL YSFQSDKVTI DATA SEQUENCE VDHHSATESF IKHMENEYRC RGGCPADWVW IVPPMSGSIT PVFHQEMLNY DATA SEQUENCE RLTPSFEYQP DPWNTHVWKG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 299 R HA 0.000 nan 4.340 nan 0.000 0.208 299 R C 0.000 176.218 176.300 -0.136 0.000 0.893 299 R CA 0.000 56.110 56.100 0.017 0.000 0.921 299 R CB 0.000 30.362 30.300 0.104 0.000 0.687 300 F N 2.456 122.476 119.950 0.116 0.000 2.547 300 F HA 0.552 5.081 4.527 0.004 0.000 0.316 300 F C -0.545 175.288 175.800 0.055 0.000 1.121 300 F CA -0.574 57.497 58.000 0.119 0.000 0.911 300 F CB 1.948 40.987 39.000 0.064 0.000 1.179 300 F HN 0.090 nan 8.300 nan 0.000 0.443 301 L N 3.878 125.192 121.223 0.151 0.000 2.362 301 L HA 0.548 4.890 4.340 0.004 0.000 0.275 301 L C -0.637 176.297 176.870 0.106 0.000 0.998 301 L CA -0.815 54.036 54.840 0.018 0.000 0.820 301 L CB 2.184 44.093 42.059 -0.249 0.000 1.270 301 L HN 0.561 nan 8.230 nan 0.000 0.415 302 K N 2.601 123.056 120.400 0.092 0.000 2.156 302 K HA 0.715 5.038 4.320 0.004 0.000 0.254 302 K C -0.949 175.695 176.600 0.074 0.000 0.950 302 K CA -0.752 55.590 56.287 0.092 0.000 0.849 302 K CB 2.666 35.198 32.500 0.054 0.000 1.100 302 K HN 0.385 nan 8.250 nan 0.000 0.434 303 V N -1.058 118.887 119.914 0.052 0.000 2.735 303 V HA 0.593 4.715 4.120 0.004 0.000 0.310 303 V C -0.790 175.287 176.094 -0.029 0.000 1.061 303 V CA -0.970 61.354 62.300 0.040 0.000 0.913 303 V CB 1.656 33.514 31.823 0.058 0.000 1.005 303 V HN 0.782 nan 8.190 nan 0.000 0.428 304 K N 2.910 123.306 120.400 -0.006 0.000 2.318 304 K HA 0.462 4.784 4.320 0.004 0.000 0.249 304 K C -1.057 175.515 176.600 -0.047 0.000 0.942 304 K CA -0.701 55.515 56.287 -0.119 0.000 0.808 304 K CB 2.021 34.339 32.500 -0.303 0.000 1.189 304 K HN 0.901 nan 8.250 nan 0.000 0.428 305 N N 3.903 122.552 118.700 -0.085 0.000 2.457 305 N HA 0.099 4.841 4.740 0.004 0.000 0.250 305 N C -0.271 175.237 175.510 -0.002 0.000 0.982 305 N CA -0.336 52.756 53.050 0.069 0.000 0.941 305 N CB 0.461 38.985 38.487 0.062 0.000 1.120 305 N HN 0.662 nan 8.380 nan 0.000 0.505 306 W N 2.262 123.637 121.300 0.125 0.000 2.825 306 W HA 0.052 4.714 4.660 0.003 0.000 0.243 306 W C 1.867 178.438 176.519 0.087 0.000 1.293 306 W CA -0.041 57.372 57.345 0.113 0.000 1.403 306 W CB 0.296 29.845 29.460 0.147 0.000 1.134 306 W HN 0.658 nan 8.180 nan 0.000 0.666 307 E N -0.603 119.724 120.200 0.213 0.000 2.201 307 E HA -0.074 4.278 4.350 0.004 0.000 0.193 307 E C 2.217 178.831 176.600 0.023 0.000 0.957 307 E CA 1.745 58.180 56.400 0.057 0.000 0.858 307 E CB -0.039 29.623 29.700 -0.063 0.000 0.816 307 E HN 0.099 nan 8.360 nan 0.000 0.475 308 T N -3.030 111.537 114.554 0.020 0.000 3.001 308 T HA 0.152 4.504 4.350 0.004 0.000 0.251 308 T C 0.230 174.898 174.700 -0.053 0.000 1.040 308 T CA 0.422 62.514 62.100 -0.013 0.000 0.985 308 T CB 0.176 69.041 68.868 -0.004 0.000 1.011 308 T HN -0.009 nan 8.240 nan 0.000 0.509 309 D N 0.101 120.442 120.400 -0.097 0.000 2.978 309 D HA -0.124 4.518 4.640 0.004 0.000 0.205 309 D C -0.094 176.117 176.300 -0.148 0.000 1.093 309 D CA 0.577 54.475 54.000 -0.170 0.000 1.006 309 D CB -1.985 38.732 40.800 -0.138 0.000 1.116 309 D HN 0.464 nan 8.370 nan 0.000 0.419 310 V N 0.772 120.622 119.914 -0.107 0.000 2.585 310 V HA 0.178 4.300 4.120 0.004 0.000 0.296 310 V C 0.943 176.963 176.094 -0.123 0.000 1.035 310 V CA 0.005 62.248 62.300 -0.097 0.000 1.084 310 V CB 1.565 33.344 31.823 -0.074 0.000 0.953 310 V HN -0.032 nan 8.190 nan 0.000 0.483 311 V N 6.738 126.583 119.914 -0.115 0.000 2.555 311 V HA 0.539 4.661 4.120 0.004 0.000 0.302 311 V C -0.155 175.874 176.094 -0.108 0.000 1.038 311 V CA -0.562 61.670 62.300 -0.114 0.000 0.887 311 V CB 1.754 33.519 31.823 -0.096 0.000 0.991 311 V HN 0.624 nan 8.190 nan 0.000 0.434 312 L N 3.078 124.215 121.223 -0.143 0.000 2.342 312 L HA 0.700 5.042 4.340 0.004 0.000 0.271 312 L C -0.134 176.762 176.870 0.043 0.000 1.008 312 L CA -0.442 54.300 54.840 -0.164 0.000 0.818 312 L CB 2.508 44.172 42.059 -0.658 0.000 1.296 312 L HN 0.550 nan 8.230 nan 0.000 0.427 313 T N 0.094 114.778 114.554 0.217 0.000 2.779 313 T HA 0.239 4.591 4.350 0.004 0.000 0.280 313 T C -0.868 174.076 174.700 0.406 0.000 0.987 313 T CA -0.479 61.800 62.100 0.298 0.000 0.966 313 T CB 1.548 70.573 68.868 0.262 0.000 0.933 313 T HN 0.441 nan 8.240 nan 0.000 0.442 314 D N 1.990 122.593 120.400 0.338 0.000 2.256 314 D HA 0.283 4.925 4.640 0.004 0.000 0.240 314 D C 0.720 177.123 176.300 0.172 0.000 1.062 314 D CA -0.394 53.719 54.000 0.189 0.000 0.832 314 D CB 1.720 42.622 40.800 0.170 0.000 1.135 314 D HN 0.636 nan 8.370 nan 0.000 0.484 315 T N 0.937 115.501 114.554 0.017 0.000 2.958 315 T HA -0.026 4.326 4.350 0.004 0.000 0.256 315 T C 1.811 176.329 174.700 -0.302 0.000 0.983 315 T CA -0.245 61.736 62.100 -0.200 0.000 0.924 315 T CB 0.092 68.786 68.868 -0.289 0.000 1.136 315 T HN 0.238 nan 8.240 nan 0.000 0.506 316 L N 3.333 124.452 121.223 -0.173 0.000 2.187 316 L HA -0.099 4.244 4.340 0.004 0.000 0.213 316 L C 2.565 179.225 176.870 -0.351 0.000 1.100 316 L CA 1.890 56.622 54.840 -0.181 0.000 0.765 316 L CB -0.931 41.101 42.059 -0.045 0.000 0.904 316 L HN 0.585 nan 8.230 nan 0.000 0.437 317 H N -1.161 117.531 119.070 -0.629 0.000 2.489 317 H HA -0.163 4.395 4.556 0.004 0.000 0.295 317 H C 1.937 176.941 175.328 -0.540 0.000 1.082 317 H CA 1.554 56.951 56.048 -1.085 0.000 1.295 317 H CB -0.812 28.364 29.762 -0.976 0.000 1.380 317 H HN 0.445 nan 8.280 nan 0.000 0.548 318 L N 0.337 120.994 121.223 -0.943 0.000 2.275 318 L HA -0.088 4.255 4.340 0.004 0.000 0.215 318 L C 1.900 178.569 176.870 -0.335 0.000 1.119 318 L CA 0.893 55.361 54.840 -0.620 0.000 0.790 318 L CB -0.206 41.503 42.059 -0.584 0.000 0.919 318 L HN 0.085 nan 8.230 nan 0.000 0.443 319 K N -0.190 120.040 120.400 -0.283 0.000 2.444 319 K HA 0.109 4.431 4.320 0.004 0.000 0.193 319 K C 0.792 177.336 176.600 -0.094 0.000 1.024 319 K CA 0.079 56.274 56.287 -0.153 0.000 1.077 319 K CB 0.115 32.549 32.500 -0.110 0.000 0.833 319 K HN 0.056 nan 8.250 nan 0.000 0.517 320 S N 0.537 116.161 115.700 -0.126 0.000 2.528 320 S HA 0.147 4.620 4.470 0.004 0.000 0.277 320 S C 0.759 175.343 174.600 -0.026 0.000 1.297 320 S CA -0.058 58.122 58.200 -0.033 0.000 1.052 320 S CB 0.710 63.890 63.200 -0.033 0.000 0.917 320 S HN 0.244 nan 8.310 nan 0.000 0.492 321 T N 5.117 119.674 114.554 0.005 0.000 3.151 321 T HA 0.270 4.622 4.350 0.004 0.000 0.239 321 T C 0.510 175.216 174.700 0.011 0.000 0.979 321 T CA -0.200 61.900 62.100 0.001 0.000 1.194 321 T CB -0.289 68.580 68.868 0.003 0.000 0.982 321 T HN 0.552 nan 8.240 nan 0.000 0.428 322 L N 2.272 123.506 121.223 0.019 0.000 2.503 322 L HA 0.133 4.475 4.340 0.004 0.000 0.287 322 L C 0.574 177.459 176.870 0.025 0.000 1.252 322 L CA 0.204 55.055 54.840 0.018 0.000 0.835 322 L CB 0.088 42.155 42.059 0.014 0.000 1.099 322 L HN 0.307 nan 8.230 nan 0.000 0.516 323 E N -0.202 120.010 120.200 0.020 0.000 2.314 323 E HA 0.136 4.489 4.350 0.004 0.000 0.262 323 E C 0.526 177.143 176.600 0.029 0.000 1.093 323 E CA 0.107 56.522 56.400 0.024 0.000 0.908 323 E CB 1.169 30.879 29.700 0.017 0.000 1.091 323 E HN 0.734 nan 8.360 nan 0.000 0.425 324 T N -2.308 112.266 114.554 0.034 0.000 3.034 324 T HA 0.272 4.624 4.350 0.004 0.000 0.248 324 T C 1.343 176.062 174.700 0.033 0.000 1.040 324 T CA 0.413 62.536 62.100 0.037 0.000 1.107 324 T CB 0.372 69.271 68.868 0.051 0.000 0.932 324 T HN 0.745 nan 8.240 nan 0.000 0.474 325 G N 0.357 109.175 108.800 0.030 0.000 2.253 325 G HA2 -0.183 3.780 3.960 0.004 0.000 0.209 325 G HA3 -0.183 3.780 3.960 0.004 0.000 0.209 325 G C 0.265 175.184 174.900 0.031 0.000 0.997 325 G CA -0.259 44.859 45.100 0.031 0.000 0.640 325 G HN 0.740 nan 8.290 nan 0.000 0.496 326 C N 1.525 120.844 119.300 0.031 0.000 2.403 326 C HA 0.934 5.396 4.460 0.004 0.000 0.361 326 C C 0.998 175.998 174.990 0.017 0.000 1.274 326 C CA 0.631 59.666 59.018 0.029 0.000 2.433 326 C CB 0.965 28.725 27.740 0.032 0.000 2.323 326 C HN 1.044 nan 8.230 nan 0.000 0.614 327 T N -1.799 112.762 114.554 0.012 0.000 2.778 327 T HA 0.377 4.729 4.350 0.004 0.000 0.293 327 T C 0.107 174.791 174.700 -0.027 0.000 1.144 327 T CA -0.506 61.583 62.100 -0.018 0.000 1.010 327 T CB 1.012 69.864 68.868 -0.028 0.000 1.325 327 T HN 0.492 nan 8.240 nan 0.000 0.515 328 E N -0.505 119.633 120.200 -0.102 0.000 2.409 328 E HA 0.011 4.364 4.350 0.004 0.000 0.198 328 E C 1.119 177.737 176.600 0.029 0.000 1.024 328 E CA 1.211 57.556 56.400 -0.092 0.000 0.861 328 E CB -0.320 29.264 29.700 -0.193 0.000 0.788 328 E HN 0.773 nan 8.360 nan 0.000 0.521 329 H N -1.367 117.708 119.070 0.008 0.000 2.827 329 H HA 0.419 4.977 4.556 0.004 0.000 0.269 329 H C -0.038 175.294 175.328 0.007 0.000 1.031 329 H CA -0.327 55.725 56.048 0.007 0.000 1.202 329 H CB 1.353 31.120 29.762 0.007 0.000 1.511 329 H HN 0.006 nan 8.280 nan 0.000 0.517 330 I N 0.545 121.186 120.570 0.118 0.000 2.743 330 I HA 0.212 4.384 4.170 0.004 0.000 0.292 330 I C -1.531 174.615 176.117 0.048 0.000 1.343 330 I CA -0.872 60.471 61.300 0.072 0.000 1.038 330 I CB 2.080 40.121 38.000 0.067 0.000 1.311 330 I HN 0.075 nan 8.210 nan 0.000 0.426 331 C N 7.774 127.097 119.300 0.037 0.000 2.303 331 C HA 0.567 5.030 4.460 0.004 0.000 0.326 331 C C 0.664 175.675 174.990 0.036 0.000 1.285 331 C CA -0.522 58.515 59.018 0.031 0.000 1.675 331 C CB 0.749 28.500 27.740 0.018 0.000 2.289 331 C HN 0.820 nan 8.230 nan 0.000 0.512 332 M N 4.878 124.503 119.600 0.042 0.000 2.673 332 M HA 0.193 4.676 4.480 0.004 0.000 0.334 332 M C 1.756 178.095 176.300 0.064 0.000 1.211 332 M CA 0.049 55.380 55.300 0.051 0.000 0.962 332 M CB -0.009 32.620 32.600 0.049 0.000 1.343 332 M HN 1.014 nan 8.290 nan 0.000 0.511 333 G N 1.303 110.140 108.800 0.062 0.000 2.499 333 G HA2 -0.208 3.754 3.960 0.004 0.000 0.221 333 G HA3 -0.208 3.754 3.960 0.004 0.000 0.221 333 G C 1.380 176.354 174.900 0.123 0.000 1.109 333 G CA 1.482 46.632 45.100 0.083 0.000 0.749 333 G HN 0.588 nan 8.290 nan 0.000 0.568 334 S N -0.489 115.278 115.700 0.112 0.000 2.554 334 S HA 0.382 4.854 4.470 0.004 0.000 0.226 334 S C 0.553 175.241 174.600 0.146 0.000 0.980 334 S CA -0.651 57.634 58.200 0.142 0.000 0.939 334 S CB 0.214 63.478 63.200 0.107 0.000 0.832 334 S HN 0.006 nan 8.310 nan 0.000 0.486 335 I N 2.649 123.294 120.570 0.125 0.000 2.416 335 I HA 0.175 4.347 4.170 0.004 0.000 0.288 335 I C 1.620 177.831 176.117 0.157 0.000 1.051 335 I CA -0.237 61.133 61.300 0.116 0.000 1.375 335 I CB 0.824 38.874 38.000 0.084 0.000 1.407 335 I HN 0.017 nan 8.210 nan 0.000 0.516 336 V N 7.330 127.347 119.914 0.172 0.000 2.358 336 V HA -0.135 3.987 4.120 0.004 0.000 0.246 336 V C 1.106 177.305 176.094 0.176 0.000 1.047 336 V CA 1.473 63.910 62.300 0.228 0.000 1.035 336 V CB -0.280 31.666 31.823 0.206 0.000 0.658 336 V HN 0.554 nan 8.190 nan 0.000 0.452 337 L N 0.929 122.214 121.223 0.103 0.000 2.495 337 L HA 0.419 4.761 4.340 0.004 0.000 0.248 337 L C -2.168 174.749 176.870 0.078 0.000 1.229 337 L CA -1.350 53.547 54.840 0.096 0.000 0.942 337 L CB 0.385 42.444 42.059 0.000 0.000 1.242 337 L HN 0.190 nan 8.230 nan 0.000 0.484 349 R N 2.856 123.355 120.500 -0.002 0.000 2.574 349 R HA 0.723 5.065 4.340 0.004 0.000 0.266 349 R C -0.193 176.118 176.300 0.019 0.000 1.157 349 R CA -0.199 55.907 56.100 0.009 0.000 1.187 349 R CB 1.120 31.427 30.300 0.011 0.000 1.179 349 R HN 0.742 nan 8.270 nan 0.000 0.600 350 T N 0.681 115.251 114.554 0.027 0.000 2.885 350 T HA 0.204 4.557 4.350 0.004 0.000 0.285 350 T C 0.828 175.556 174.700 0.048 0.000 1.019 350 T CA -0.811 61.308 62.100 0.032 0.000 1.010 350 T CB 1.886 70.770 68.868 0.027 0.000 1.022 350 T HN 0.397 nan 8.240 nan 0.000 0.466 351 K N 1.031 121.460 120.400 0.050 0.000 2.089 351 K HA -0.234 4.088 4.320 0.004 0.000 0.210 351 K C 1.748 178.392 176.600 0.075 0.000 1.048 351 K CA 1.995 58.322 56.287 0.066 0.000 0.926 351 K CB -0.132 32.396 32.500 0.046 0.000 0.714 351 K HN 0.646 nan 8.250 nan 0.000 0.448 352 D N 1.333 121.765 120.400 0.053 0.000 2.106 352 D HA -0.221 4.421 4.640 0.004 0.000 0.191 352 D C 1.992 178.333 176.300 0.068 0.000 0.997 352 D CA 1.903 55.934 54.000 0.052 0.000 0.834 352 D CB -0.010 40.810 40.800 0.034 0.000 0.956 352 D HN 0.337 nan 8.370 nan 0.000 0.448 353 Q N -0.680 119.155 119.800 0.058 0.000 2.432 353 Q HA -0.021 4.321 4.340 0.004 0.000 0.205 353 Q C 2.059 178.099 176.000 0.066 0.000 0.945 353 Q CA 0.259 56.094 55.803 0.055 0.000 0.924 353 Q CB -0.080 28.680 28.738 0.037 0.000 1.016 353 Q HN 0.366 nan 8.270 nan 0.000 0.503 354 L N 0.103 121.379 121.223 0.088 0.000 2.127 354 L HA 0.072 4.415 4.340 0.004 0.000 0.203 354 L C 2.039 178.970 176.870 0.102 0.000 1.080 354 L CA 1.237 56.140 54.840 0.104 0.000 0.768 354 L CB -0.612 41.526 42.059 0.132 0.000 0.924 354 L HN 0.145 nan 8.230 nan 0.000 0.444 355 F N 1.985 121.937 119.950 0.004 0.000 2.171 355 F HA -0.047 4.482 4.527 0.004 0.000 0.300 355 F C -0.597 175.197 175.800 -0.010 0.000 1.090 355 F CA 1.375 59.355 58.000 -0.033 0.000 1.293 355 F CB -1.333 37.640 39.000 -0.044 0.000 1.013 355 F HN 0.183 nan 8.300 nan 0.000 0.486 356 P HA -0.163 nan 4.420 nan 0.000 0.219 356 P C 1.998 179.235 177.300 -0.105 0.000 1.150 356 P CA 1.556 64.615 63.100 -0.067 0.000 0.814 356 P CB -0.173 31.551 31.700 0.040 0.000 0.787 357 L N -0.600 120.592 121.223 -0.053 0.000 2.109 357 L HA -0.073 4.269 4.340 0.004 0.000 0.207 357 L C 2.804 179.675 176.870 0.001 0.000 1.086 357 L CA 1.407 56.245 54.840 -0.003 0.000 0.760 357 L CB -1.106 40.969 42.059 0.027 0.000 0.910 357 L HN -0.053 nan 8.230 nan 0.000 0.437 358 A N 0.280 123.033 122.820 -0.111 0.000 1.898 358 A HA -0.235 4.087 4.320 0.004 0.000 0.216 358 A C 2.395 179.857 177.584 -0.203 0.000 1.181 358 A CA 1.830 53.779 52.037 -0.147 0.000 0.620 358 A CB -0.389 18.298 19.000 -0.522 0.000 0.819 358 A HN 0.306 nan 8.150 nan 0.000 0.442 359 K N -0.039 120.066 120.400 -0.491 0.000 2.026 359 K HA -0.224 4.098 4.320 0.004 0.000 0.208 359 K C 2.085 178.639 176.600 -0.076 0.000 1.048 359 K CA 1.746 57.808 56.287 -0.374 0.000 0.929 359 K CB -0.220 31.984 32.500 -0.493 0.000 0.713 359 K HN 0.620 nan 8.250 nan 0.000 0.439 360 E N -0.283 119.899 120.200 -0.029 0.000 2.058 360 E HA -0.245 4.107 4.350 0.004 0.000 0.194 360 E C 1.897 178.563 176.600 0.110 0.000 0.997 360 E CA 1.415 57.846 56.400 0.052 0.000 0.801 360 E CB -0.274 29.458 29.700 0.053 0.000 0.746 360 E HN 0.391 nan 8.360 nan 0.000 0.450 361 F N 1.231 121.190 119.950 0.015 0.000 2.113 361 F HA -0.104 4.426 4.527 0.004 0.000 0.297 361 F C 1.938 177.791 175.800 0.088 0.000 1.103 361 F CA 1.389 59.428 58.000 0.064 0.000 1.248 361 F CB -0.318 38.729 39.000 0.079 0.000 0.999 361 F HN 0.006 nan 8.300 nan 0.000 0.475 362 L N -0.026 121.143 121.223 -0.090 0.000 2.131 362 L HA -0.208 4.134 4.340 0.004 0.000 0.210 362 L C 2.139 178.987 176.870 -0.037 0.000 1.092 362 L CA 1.293 56.082 54.840 -0.084 0.000 0.759 362 L CB -0.844 41.291 42.059 0.128 0.000 0.903 362 L HN 0.090 nan 8.230 nan 0.000 0.435 363 D N -0.146 120.280 120.400 0.042 0.000 2.097 363 D HA -0.195 4.447 4.640 0.004 0.000 0.195 363 D C 2.319 178.637 176.300 0.030 0.000 0.989 363 D CA 1.172 55.262 54.000 0.149 0.000 0.827 363 D CB -0.122 40.849 40.800 0.285 0.000 0.966 363 D HN 0.379 nan 8.370 nan 0.000 0.456 364 Q N -0.812 118.943 119.800 -0.075 0.000 2.084 364 Q HA -0.193 4.149 4.340 0.004 0.000 0.202 364 Q C 2.073 177.861 176.000 -0.354 0.000 0.978 364 Q CA 1.144 56.867 55.803 -0.133 0.000 0.844 364 Q CB -0.258 28.452 28.738 -0.047 0.000 0.898 364 Q HN 0.390 nan 8.270 nan 0.000 0.426 365 Y N 0.003 119.838 120.300 -0.776 0.000 2.114 365 Y HA -0.294 4.258 4.550 0.004 0.000 0.284 365 Y C 1.714 177.109 175.900 -0.841 0.000 1.143 365 Y CA 1.575 58.940 58.100 -1.225 0.000 1.135 365 Y CB -0.487 37.181 38.460 -1.319 0.000 0.980 365 Y HN 0.084 nan 8.280 nan 0.000 0.499 366 Y N -0.240 119.627 120.300 -0.721 0.000 2.274 366 Y HA -0.204 4.348 4.550 0.004 0.000 0.290 366 Y C 2.768 178.415 175.900 -0.422 0.000 1.145 366 Y CA 1.703 59.389 58.100 -0.691 0.000 1.203 366 Y CB -0.426 37.507 38.460 -0.878 0.000 0.984 366 Y HN 0.109 nan 8.280 nan 0.000 0.533 367 S N -0.725 114.886 115.700 -0.149 0.000 2.383 367 S HA -0.202 4.270 4.470 0.004 0.000 0.227 367 S C 2.272 176.764 174.600 -0.180 0.000 1.026 367 S CA 1.283 59.440 58.200 -0.072 0.000 0.981 367 S CB -0.575 62.569 63.200 -0.093 0.000 0.818 367 S HN 0.640 nan 8.310 nan 0.000 0.472 368 S N 2.620 118.139 115.700 -0.301 0.000 2.399 368 S HA -0.082 4.391 4.470 0.004 0.000 0.231 368 S C 1.663 176.109 174.600 -0.258 0.000 1.022 368 S CA 1.202 59.263 58.200 -0.231 0.000 0.983 368 S CB -0.845 62.220 63.200 -0.225 0.000 0.803 368 S HN 0.730 nan 8.310 nan 0.000 0.480 369 I N -3.060 117.246 120.570 -0.440 0.000 3.875 369 I HA 0.378 4.551 4.170 0.004 0.000 0.329 369 I C -0.372 175.629 176.117 -0.193 0.000 1.295 369 I CA -0.449 60.643 61.300 -0.346 0.000 1.129 369 I CB -0.167 37.512 38.000 -0.534 0.000 1.008 369 I HN -0.115 nan 8.210 nan 0.000 0.413 370 K N 2.100 122.417 120.400 -0.138 0.000 3.150 370 K HA -0.145 4.177 4.320 0.004 0.000 0.267 370 K C -0.028 176.571 176.600 -0.003 0.000 1.028 370 K CA 0.483 56.741 56.287 -0.048 0.000 0.753 370 K CB -1.737 30.741 32.500 -0.037 0.000 1.288 370 K HN 0.569 nan 8.250 nan 0.000 0.473 371 R N -0.361 120.153 120.500 0.024 0.000 2.616 371 R HA 0.184 4.526 4.340 0.004 0.000 0.427 371 R C 0.085 176.478 176.300 0.154 0.000 1.030 371 R CA -0.509 55.650 56.100 0.099 0.000 1.133 371 R CB -0.011 30.376 30.300 0.146 0.000 1.444 371 R HN 0.169 nan 8.270 nan 0.000 0.578 372 F N 1.425 121.390 119.950 0.024 0.000 2.578 372 F HA 0.240 4.770 4.527 0.004 0.000 0.376 372 F C 1.463 177.363 175.800 0.166 0.000 1.085 372 F CA 1.862 59.919 58.000 0.096 0.000 1.260 372 F CB 0.686 39.702 39.000 0.027 0.000 1.095 372 F HN 0.547 nan 8.300 nan 0.000 0.573 373 G N 3.154 111.766 108.800 -0.314 0.000 2.184 373 G HA2 -0.307 3.655 3.960 0.004 0.000 0.264 373 G HA3 -0.307 3.655 3.960 0.004 0.000 0.264 373 G C 0.364 175.158 174.900 -0.175 0.000 0.975 373 G CA 0.387 45.282 45.100 -0.342 0.000 0.642 373 G HN 1.181 nan 8.290 nan 0.000 0.536 374 S N -0.588 115.060 115.700 -0.088 0.000 2.617 374 S HA 0.457 4.929 4.470 0.004 0.000 0.259 374 S C 1.396 175.920 174.600 -0.127 0.000 1.301 374 S CA 0.643 58.803 58.200 -0.066 0.000 0.984 374 S CB 1.541 64.738 63.200 -0.005 0.000 0.954 374 S HN 0.471 nan 8.310 nan 0.000 0.572 375 K N 0.292 120.640 120.400 -0.087 0.000 2.097 375 K HA -0.050 4.272 4.320 0.004 0.000 0.205 375 K C 2.243 178.779 176.600 -0.107 0.000 1.050 375 K CA 1.079 57.309 56.287 -0.096 0.000 0.938 375 K CB -0.840 31.626 32.500 -0.056 0.000 0.718 375 K HN 0.742 nan 8.250 nan 0.000 0.442 376 A N 0.606 123.383 122.820 -0.072 0.000 1.902 376 A HA -0.236 4.087 4.320 0.004 0.000 0.217 376 A C 2.025 179.459 177.584 -0.251 0.000 1.181 376 A CA 1.778 53.786 52.037 -0.047 0.000 0.623 376 A CB -0.932 18.126 19.000 0.096 0.000 0.818 376 A HN 0.620 nan 8.150 nan 0.000 0.443 377 H N -1.388 117.277 119.070 -0.674 0.000 2.293 377 H HA -0.110 4.449 4.556 0.004 0.000 0.300 377 H C 2.044 176.998 175.328 -0.624 0.000 1.082 377 H CA 1.482 56.795 56.048 -1.224 0.000 1.308 377 H CB -0.066 29.076 29.762 -1.034 0.000 1.375 377 H HN 0.322 nan 8.280 nan 0.000 0.495 378 M N 0.862 120.196 119.600 -0.444 0.000 2.117 378 M HA -0.142 4.340 4.480 0.004 0.000 0.262 378 M C 1.637 177.813 176.300 -0.206 0.000 1.065 378 M CA 1.087 56.163 55.300 -0.373 0.000 1.114 378 M CB -0.734 31.687 32.600 -0.298 0.000 1.361 378 M HN 0.334 nan 8.290 nan 0.000 0.408 379 D N -0.145 120.164 120.400 -0.152 0.000 2.117 379 D HA -0.153 4.489 4.640 0.004 0.000 0.197 379 D C 2.103 178.377 176.300 -0.043 0.000 0.987 379 D CA 1.112 55.065 54.000 -0.079 0.000 0.829 379 D CB -0.267 40.505 40.800 -0.048 0.000 0.961 379 D HN 0.151 nan 8.370 nan 0.000 0.460 380 R N 0.772 121.244 120.500 -0.047 0.000 2.081 380 R HA -0.010 4.333 4.340 0.004 0.000 0.235 380 R C 2.315 178.639 176.300 0.040 0.000 1.131 380 R CA 0.921 57.042 56.100 0.035 0.000 0.960 380 R CB -0.783 29.584 30.300 0.112 0.000 0.856 380 R HN 0.183 nan 8.270 nan 0.000 0.436 381 L N 0.208 121.432 121.223 0.003 0.000 2.042 381 L HA -0.158 4.184 4.340 0.004 0.000 0.210 381 L C 2.412 179.358 176.870 0.127 0.000 1.076 381 L CA 1.751 56.637 54.840 0.077 0.000 0.749 381 L CB -0.591 41.483 42.059 0.025 0.000 0.893 381 L HN 0.265 nan 8.230 nan 0.000 0.432 382 E N 0.689 120.901 120.200 0.019 0.000 2.077 382 E HA -0.269 4.083 4.350 0.004 0.000 0.193 382 E C 2.001 178.601 176.600 0.000 0.000 0.989 382 E CA 1.583 57.973 56.400 -0.017 0.000 0.800 382 E CB -0.052 29.619 29.700 -0.049 0.000 0.746 382 E HN 0.404 nan 8.360 nan 0.000 0.452 383 E N -0.564 119.648 120.200 0.019 0.000 2.085 383 E HA -0.160 4.193 4.350 0.004 0.000 0.194 383 E C 1.981 178.612 176.600 0.052 0.000 0.994 383 E CA 1.545 57.965 56.400 0.034 0.000 0.801 383 E CB 0.052 29.781 29.700 0.049 0.000 0.743 383 E HN 0.202 nan 8.360 nan 0.000 0.453 384 V N 1.566 121.519 119.914 0.065 0.000 2.358 384 V HA -0.246 3.876 4.120 0.004 0.000 0.246 384 V C 2.329 178.474 176.094 0.085 0.000 1.047 384 V CA 1.989 64.306 62.300 0.030 0.000 1.035 384 V CB -0.833 30.914 31.823 -0.126 0.000 0.658 384 V HN 0.427 nan 8.190 nan 0.000 0.452 385 N N 0.224 119.014 118.700 0.150 0.000 2.069 385 N HA -0.243 4.499 4.740 0.004 0.000 0.191 385 N C 1.933 177.386 175.510 -0.095 0.000 1.031 385 N CA 1.491 54.480 53.050 -0.103 0.000 0.852 385 N CB -0.031 38.166 38.487 -0.483 0.000 1.018 385 N HN 0.469 nan 8.380 nan 0.000 0.423 386 K N 0.617 120.983 120.400 -0.057 0.000 2.097 386 K HA -0.168 4.155 4.320 0.004 0.000 0.206 386 K C 1.960 178.561 176.600 0.002 0.000 1.049 386 K CA 1.111 57.376 56.287 -0.038 0.000 0.933 386 K CB -0.095 32.390 32.500 -0.025 0.000 0.717 386 K HN 0.329 nan 8.250 nan 0.000 0.442 387 E N 0.968 121.190 120.200 0.038 0.000 2.072 387 E HA -0.155 4.197 4.350 0.004 0.000 0.191 387 E C 1.953 178.604 176.600 0.084 0.000 0.985 387 E CA 0.849 57.293 56.400 0.073 0.000 0.801 387 E CB 0.060 29.834 29.700 0.124 0.000 0.750 387 E HN 0.225 nan 8.360 nan 0.000 0.452 388 I N 1.478 122.104 120.570 0.092 0.000 2.142 388 I HA -0.297 3.875 4.170 0.004 0.000 0.240 388 I C 2.563 178.711 176.117 0.052 0.000 1.078 388 I CA 1.723 63.085 61.300 0.104 0.000 1.343 388 I CB -0.545 37.534 38.000 0.132 0.000 1.046 388 I HN 0.238 nan 8.210 nan 0.000 0.405 389 E N 0.462 120.668 120.200 0.010 0.000 2.160 389 E HA -0.249 4.104 4.350 0.004 0.000 0.195 389 E C 2.149 178.751 176.600 0.002 0.000 0.991 389 E CA 1.736 58.130 56.400 -0.010 0.000 0.810 389 E CB -0.341 29.330 29.700 -0.047 0.000 0.742 389 E HN 0.364 nan 8.360 nan 0.000 0.466 390 S N 0.243 115.948 115.700 0.009 0.000 2.377 390 S HA -0.088 4.384 4.470 0.004 0.000 0.223 390 S C 2.120 176.733 174.600 0.021 0.000 1.030 390 S CA 1.594 59.801 58.200 0.013 0.000 0.970 390 S CB -0.285 62.924 63.200 0.014 0.000 0.830 390 S HN 0.569 nan 8.310 nan 0.000 0.473 391 T N -3.309 111.266 114.554 0.035 0.000 3.010 391 T HA 0.348 4.701 4.350 0.004 0.000 0.257 391 T C 0.816 175.540 174.700 0.040 0.000 1.020 391 T CA 0.933 63.054 62.100 0.036 0.000 0.938 391 T CB 0.126 69.020 68.868 0.043 0.000 1.049 391 T HN 0.361 nan 8.240 nan 0.000 0.522 392 S N -0.551 115.179 115.700 0.050 0.000 2.857 392 S HA -0.161 4.312 4.470 0.004 0.000 0.268 392 S C 0.221 174.869 174.600 0.080 0.000 1.297 392 S CA 1.498 59.731 58.200 0.055 0.000 1.280 392 S CB -1.707 61.514 63.200 0.034 0.000 1.562 392 S HN 1.085 nan 8.310 nan 0.000 0.661 393 T N -1.087 113.531 114.554 0.107 0.000 2.637 393 T HA 0.687 5.040 4.350 0.004 0.000 0.303 393 T C -2.022 172.832 174.700 0.258 0.000 1.288 393 T CA 0.132 62.320 62.100 0.147 0.000 1.040 393 T CB 1.483 70.369 68.868 0.031 0.000 1.644 393 T HN 1.034 nan 8.240 nan 0.000 0.480 394 Y N -0.511 119.797 120.300 0.015 0.000 2.656 394 Y HA 0.778 5.330 4.550 0.004 0.000 0.334 394 Y C -1.489 174.425 175.900 0.024 0.000 1.179 394 Y CA -1.247 56.873 58.100 0.033 0.000 1.050 394 Y CB 1.025 39.523 38.460 0.063 0.000 1.308 394 Y HN 0.381 nan 8.280 nan 0.000 0.456 395 Q N 2.724 122.552 119.800 0.046 0.000 2.282 395 Q HA 0.489 4.831 4.340 0.004 0.000 0.260 395 Q C -0.877 175.143 176.000 0.034 0.000 0.964 395 Q CA -0.779 54.999 55.803 -0.042 0.000 0.880 395 Q CB 2.730 31.483 28.738 0.024 0.000 1.286 395 Q HN 0.809 nan 8.270 nan 0.000 0.445 396 L N 2.139 123.345 121.223 -0.028 0.000 2.395 396 L HA 0.261 4.604 4.340 0.004 0.000 0.269 396 L C 0.761 177.656 176.870 0.043 0.000 1.133 396 L CA -0.560 54.312 54.840 0.054 0.000 0.812 396 L CB 0.398 42.468 42.059 0.018 0.000 1.125 396 L HN 0.207 nan 8.230 nan 0.000 0.452 397 K N 1.393 121.818 120.400 0.042 0.000 2.168 397 K HA 0.057 4.379 4.320 0.004 0.000 0.258 397 K C 0.431 177.013 176.600 -0.031 0.000 1.010 397 K CA -0.376 55.916 56.287 0.008 0.000 0.929 397 K CB 0.709 33.207 32.500 -0.003 0.000 0.998 397 K HN 0.446 nan 8.250 nan 0.000 0.479 398 D N 0.719 121.103 120.400 -0.026 0.000 2.133 398 D HA -0.165 4.477 4.640 0.004 0.000 0.195 398 D C 1.692 177.964 176.300 -0.046 0.000 0.997 398 D CA 2.133 56.111 54.000 -0.038 0.000 0.840 398 D CB -0.262 40.524 40.800 -0.023 0.000 0.947 398 D HN 0.742 nan 8.370 nan 0.000 0.452 399 T N -1.014 113.509 114.554 -0.050 0.000 2.746 399 T HA -0.150 4.202 4.350 0.004 0.000 0.267 399 T C 1.789 176.410 174.700 -0.131 0.000 1.039 399 T CA 1.215 63.289 62.100 -0.045 0.000 1.142 399 T CB -0.417 68.444 68.868 -0.011 0.000 0.866 399 T HN 0.236 nan 8.240 nan 0.000 0.444 400 E N 0.869 120.892 120.200 -0.294 0.000 2.106 400 E HA 0.030 4.382 4.350 0.004 0.000 0.192 400 E C 2.106 178.749 176.600 0.071 0.000 0.984 400 E CA 0.790 57.018 56.400 -0.286 0.000 0.806 400 E CB -0.288 29.301 29.700 -0.185 0.000 0.750 400 E HN 0.312 nan 8.360 nan 0.000 0.458 401 L N 1.177 122.387 121.223 -0.022 0.000 2.017 401 L HA -0.157 4.186 4.340 0.004 0.000 0.208 401 L C 2.054 178.892 176.870 -0.053 0.000 1.073 401 L CA 1.552 56.337 54.840 -0.092 0.000 0.745 401 L CB -0.219 41.743 42.059 -0.161 0.000 0.894 401 L HN 0.106 nan 8.230 nan 0.000 0.432 402 I N -1.608 118.958 120.570 -0.007 0.000 2.179 402 I HA -0.356 3.816 4.170 0.004 0.000 0.242 402 I C 2.431 178.635 176.117 0.144 0.000 1.088 402 I CA 1.865 63.182 61.300 0.029 0.000 1.357 402 I CB -0.552 37.466 38.000 0.030 0.000 1.051 402 I HN 0.370 nan 8.210 nan 0.000 0.409 403 Y N 1.758 122.129 120.300 0.119 0.000 2.165 403 Y HA -0.214 4.338 4.550 0.004 0.000 0.286 403 Y C 2.369 178.459 175.900 0.316 0.000 1.155 403 Y CA 1.708 59.962 58.100 0.258 0.000 1.164 403 Y CB -0.784 37.825 38.460 0.247 0.000 0.978 403 Y HN 0.087 nan 8.280 nan 0.000 0.513 404 G N -0.163 108.810 108.800 0.288 0.000 2.421 404 G HA2 -0.259 3.703 3.960 0.004 0.000 0.216 404 G HA3 -0.259 3.703 3.960 0.004 0.000 0.216 404 G C 1.809 176.673 174.900 -0.060 0.000 1.171 404 G CA 1.011 46.186 45.100 0.125 0.000 0.775 404 G HN 0.618 nan 8.290 nan 0.000 0.543 405 A N 0.734 123.511 122.820 -0.073 0.000 1.902 405 A HA 0.022 4.344 4.320 0.004 0.000 0.217 405 A C 2.301 179.920 177.584 0.058 0.000 1.181 405 A CA 1.928 53.916 52.037 -0.082 0.000 0.623 405 A CB -0.340 18.621 19.000 -0.065 0.000 0.818 405 A HN 0.371 nan 8.150 nan 0.000 0.443 406 K N -1.341 119.135 120.400 0.127 0.000 2.097 406 K HA -0.167 4.155 4.320 0.004 0.000 0.206 406 K C 1.913 178.574 176.600 0.100 0.000 1.049 406 K CA 1.733 58.170 56.287 0.250 0.000 0.933 406 K CB -0.290 32.391 32.500 0.302 0.000 0.717 406 K HN 0.637 nan 8.250 nan 0.000 0.442 407 H N -0.195 118.793 119.070 -0.137 0.000 2.462 407 H HA 0.055 4.613 4.556 0.004 0.000 0.292 407 H C 1.837 177.035 175.328 -0.217 0.000 1.049 407 H CA 1.078 56.941 56.048 -0.308 0.000 1.334 407 H CB -0.029 29.457 29.762 -0.461 0.000 1.404 407 H HN 0.244 nan 8.280 nan 0.000 0.544 408 A N 0.332 123.077 122.820 -0.124 0.000 1.933 408 A HA -0.196 4.126 4.320 0.004 0.000 0.218 408 A C 2.023 179.638 177.584 0.051 0.000 1.175 408 A CA 1.407 53.283 52.037 -0.268 0.000 0.628 408 A CB -0.857 17.616 19.000 -0.878 0.000 0.814 408 A HN 0.589 nan 8.150 nan 0.000 0.444 409 W N 0.885 122.185 121.300 0.001 0.000 2.379 409 W HA -0.084 4.578 4.660 0.004 0.000 0.307 409 W C 2.323 178.782 176.519 -0.100 0.000 1.200 409 W CA 1.387 58.755 57.345 0.039 0.000 1.297 409 W CB -0.731 28.747 29.460 0.030 0.000 1.140 409 W HN 0.360 nan 8.180 nan 0.000 0.507 410 R N 0.377 120.744 120.500 -0.221 0.000 2.139 410 R HA -0.194 4.148 4.340 0.004 0.000 0.243 410 R C 1.446 177.540 176.300 -0.343 0.000 1.145 410 R CA 1.863 57.584 56.100 -0.631 0.000 0.976 410 R CB -0.504 28.966 30.300 -1.384 0.000 0.866 410 R HN 0.095 nan 8.270 nan 0.000 0.449 411 N N 0.115 118.690 118.700 -0.208 0.000 2.398 411 N HA 0.029 4.772 4.740 0.004 0.000 0.188 411 N C -0.470 174.996 175.510 -0.074 0.000 1.122 411 N CA 0.572 53.539 53.050 -0.138 0.000 0.866 411 N CB 0.652 39.073 38.487 -0.110 0.000 0.970 411 N HN 0.152 nan 8.380 nan 0.000 0.462 412 A N 1.101 123.926 122.820 0.009 0.000 2.545 412 A HA 0.177 4.500 4.320 0.004 0.000 0.297 412 A C 1.415 178.988 177.584 -0.019 0.000 1.340 412 A CA -0.254 51.795 52.037 0.020 0.000 1.016 412 A CB -0.196 18.870 19.000 0.109 0.000 1.122 412 A HN 0.269 nan 8.150 nan 0.000 0.537 413 S N 2.669 118.320 115.700 -0.082 0.000 2.469 413 S HA -0.162 4.311 4.470 0.004 0.000 0.238 413 S C 1.451 176.012 174.600 -0.065 0.000 0.998 413 S CA 1.143 59.298 58.200 -0.075 0.000 0.957 413 S CB -0.209 62.915 63.200 -0.126 0.000 0.764 413 S HN 0.757 nan 8.310 nan 0.000 0.514 414 R N -0.419 120.013 120.500 -0.115 0.000 2.317 414 R HA 0.266 4.608 4.340 0.004 0.000 0.208 414 R C 0.146 176.457 176.300 0.019 0.000 0.914 414 R CA 0.012 56.066 56.100 -0.077 0.000 1.060 414 R CB -0.097 29.978 30.300 -0.376 0.000 1.015 414 R HN 0.426 nan 8.270 nan 0.000 0.498 415 C N 0.634 119.931 119.300 -0.005 0.000 2.265 415 C HA 0.218 4.680 4.460 0.004 0.000 0.332 415 C C 1.869 176.824 174.990 -0.060 0.000 1.248 415 C CA -0.665 58.372 59.018 0.032 0.000 1.727 415 C CB 0.529 28.354 27.740 0.142 0.000 2.348 415 C HN 0.272 nan 8.230 nan 0.000 0.519 416 V N 6.023 125.853 119.914 -0.140 0.000 3.461 416 V HA 0.192 4.314 4.120 0.004 0.000 0.267 416 V C 1.768 177.889 176.094 0.044 0.000 1.186 416 V CA 2.109 64.231 62.300 -0.296 0.000 1.154 416 V CB -0.152 31.514 31.823 -0.261 0.000 0.802 416 V HN 1.073 nan 8.190 nan 0.000 0.474 417 G N -0.681 108.175 108.800 0.094 0.000 3.371 417 G HA2 0.053 4.015 3.960 0.004 0.000 0.248 417 G HA3 0.053 4.015 3.960 0.004 0.000 0.248 417 G C 1.226 176.171 174.900 0.074 0.000 1.161 417 G CA -0.341 44.824 45.100 0.109 0.000 0.796 417 G HN 0.435 nan 8.290 nan 0.000 0.539 418 R N -0.142 120.360 120.500 0.004 0.000 2.341 418 R HA 0.105 4.447 4.340 0.004 0.000 0.213 418 R C 1.994 177.810 176.300 -0.806 0.000 1.082 418 R CA 0.182 56.023 56.100 -0.432 0.000 1.017 418 R CB -0.172 29.977 30.300 -0.252 0.000 0.860 418 R HN 0.440 nan 8.270 nan 0.000 0.473 419 I N 0.993 121.192 120.570 -0.617 0.000 2.567 419 I HA -0.252 3.920 4.170 0.004 0.000 0.257 419 I C 1.235 177.166 176.117 -0.311 0.000 1.184 419 I CA 1.296 62.316 61.300 -0.466 0.000 1.451 419 I CB 0.158 38.106 38.000 -0.088 0.000 1.089 419 I HN 0.212 nan 8.210 nan 0.000 0.441 420 Q N 0.467 120.051 119.800 -0.360 0.000 2.360 420 Q HA -0.095 4.247 4.340 0.004 0.000 0.202 420 Q C 1.608 177.127 176.000 -0.801 0.000 0.915 420 Q CA 0.330 55.918 55.803 -0.358 0.000 0.943 420 Q CB -0.183 28.515 28.738 -0.067 0.000 1.064 420 Q HN 0.778 nan 8.270 nan 0.000 0.511 421 W N 1.386 121.925 121.300 -1.269 0.000 2.321 421 W HA -0.234 4.428 4.660 0.004 0.000 0.306 421 W C 1.372 177.540 176.519 -0.585 0.000 1.217 421 W CA 1.625 58.094 57.345 -1.460 0.000 1.257 421 W CB -1.267 27.491 29.460 -1.170 0.000 1.145 421 W HN 0.168 nan 8.180 nan 0.000 0.509 422 S N 0.951 115.685 115.700 -1.611 0.000 2.515 422 S HA -0.069 4.403 4.470 0.004 0.000 0.231 422 S C 1.368 175.656 174.600 -0.520 0.000 0.987 422 S CA 0.984 58.405 58.200 -1.298 0.000 0.936 422 S CB -0.485 61.876 63.200 -1.398 0.000 0.766 422 S HN 0.381 nan 8.310 nan 0.000 0.528 423 K N 0.709 120.908 120.400 -0.335 0.000 2.410 423 K HA 0.339 4.661 4.320 0.004 0.000 0.200 423 K C -0.188 176.446 176.600 0.057 0.000 1.023 423 K CA -0.362 55.867 56.287 -0.097 0.000 1.149 423 K CB 0.027 32.507 32.500 -0.034 0.000 0.859 423 K HN 0.289 nan 8.250 nan 0.000 0.514 424 L N 1.977 123.276 121.223 0.127 0.000 2.455 424 L HA 0.018 4.360 4.340 0.004 0.000 0.272 424 L C -0.125 176.746 176.870 0.001 0.000 1.174 424 L CA 0.215 55.162 54.840 0.180 0.000 0.869 424 L CB 0.546 42.786 42.059 0.302 0.000 1.130 424 L HN 0.044 nan 8.230 nan 0.000 0.474 425 Q N 3.885 123.640 119.800 -0.075 0.000 2.296 425 Q HA 0.431 4.774 4.340 0.004 0.000 0.257 425 Q C -1.472 174.213 176.000 -0.525 0.000 0.942 425 Q CA -0.266 55.344 55.803 -0.322 0.000 0.939 425 Q CB 1.157 29.664 28.738 -0.385 0.000 1.198 425 Q HN 0.528 nan 8.270 nan 0.000 0.429 426 V N 6.098 125.706 119.914 -0.508 0.000 2.350 426 V HA 0.412 4.535 4.120 0.004 0.000 0.276 426 V C -0.710 175.047 176.094 -0.561 0.000 1.028 426 V CA -0.528 61.513 62.300 -0.431 0.000 0.860 426 V CB 0.337 32.027 31.823 -0.221 0.000 0.990 426 V HN 0.649 nan 8.190 nan 0.000 0.453 427 F N 2.696 122.524 119.950 -0.203 0.000 2.385 427 F HA 0.382 4.911 4.527 0.004 0.000 0.360 427 F C 0.465 176.108 175.800 -0.261 0.000 1.122 427 F CA -1.090 56.786 58.000 -0.206 0.000 1.090 427 F CB 1.074 39.960 39.000 -0.189 0.000 1.150 427 F HN 0.425 nan 8.300 nan 0.000 0.472 428 D N 3.189 123.559 120.400 -0.049 0.000 2.365 428 D HA 0.383 5.026 4.640 0.004 0.000 0.237 428 D C 0.102 176.241 176.300 -0.269 0.000 1.190 428 D CA 0.035 53.937 54.000 -0.164 0.000 0.867 428 D CB 1.118 41.862 40.800 -0.094 0.000 1.050 428 D HN 0.605 nan 8.370 nan 0.000 0.491 429 A N 4.587 127.069 122.820 -0.563 0.000 2.713 429 A HA 0.167 4.490 4.320 0.004 0.000 0.296 429 A C 1.547 178.856 177.584 -0.458 0.000 1.255 429 A CA -0.403 51.060 52.037 -0.957 0.000 0.955 429 A CB -0.017 17.871 19.000 -1.854 0.000 1.149 429 A HN 0.547 nan 8.150 nan 0.000 0.538 430 R N 0.531 120.884 120.500 -0.246 0.000 2.316 430 R HA -0.069 4.273 4.340 0.004 0.000 0.202 430 R C 0.624 176.886 176.300 -0.063 0.000 1.029 430 R CA 1.153 57.173 56.100 -0.134 0.000 1.018 430 R CB 0.073 30.335 30.300 -0.062 0.000 0.888 430 R HN 0.661 nan 8.270 nan 0.000 0.471 431 D N -0.789 119.609 120.400 -0.003 0.000 2.339 431 D HA -0.052 4.591 4.640 0.004 0.000 0.217 431 D C 0.260 176.654 176.300 0.157 0.000 1.050 431 D CA -0.296 53.753 54.000 0.082 0.000 0.856 431 D CB -0.483 40.384 40.800 0.112 0.000 0.922 431 D HN -0.019 nan 8.370 nan 0.000 0.518 432 C N 1.458 120.858 119.300 0.167 0.000 2.644 432 C HA 0.453 4.915 4.460 0.004 0.000 0.417 432 C C 1.827 177.016 174.990 0.331 0.000 1.304 432 C CA 0.751 59.959 59.018 0.316 0.000 2.035 432 C CB -0.037 27.956 27.740 0.421 0.000 2.673 432 C HN 0.555 nan 8.230 nan 0.000 0.602 433 T N 0.373 115.145 114.554 0.364 0.000 2.969 433 T HA 0.259 4.612 4.350 0.004 0.000 0.258 433 T C 0.333 175.206 174.700 0.288 0.000 0.962 433 T CA 0.588 62.915 62.100 0.379 0.000 0.903 433 T CB -0.119 68.891 68.868 0.238 0.000 1.177 433 T HN 0.869 nan 8.240 nan 0.000 0.511 434 T N -1.764 112.942 114.554 0.253 0.000 2.887 434 T HA 0.812 5.164 4.350 0.004 0.000 0.292 434 T C 1.413 176.197 174.700 0.140 0.000 1.087 434 T CA -0.230 61.967 62.100 0.162 0.000 1.009 434 T CB 1.467 70.445 68.868 0.184 0.000 1.203 434 T HN 0.069 nan 8.240 nan 0.000 0.518 435 A N -0.009 122.871 122.820 0.100 0.000 1.933 435 A HA -0.030 4.292 4.320 0.004 0.000 0.218 435 A C 1.976 179.493 177.584 -0.112 0.000 1.175 435 A CA 1.753 53.813 52.037 0.038 0.000 0.628 435 A CB -1.434 17.663 19.000 0.161 0.000 0.814 435 A HN 0.998 nan 8.150 nan 0.000 0.444 436 H N -0.744 118.360 119.070 0.057 0.000 2.387 436 H HA 0.000 4.559 4.556 0.004 0.000 0.299 436 H C 2.357 177.675 175.328 -0.018 0.000 1.090 436 H CA 1.496 57.518 56.048 -0.043 0.000 1.332 436 H CB -0.251 29.601 29.762 0.151 0.000 1.386 436 H HN 0.485 nan 8.280 nan 0.000 0.516 437 G N -0.031 108.882 108.800 0.188 0.000 2.422 437 G HA2 -0.250 3.712 3.960 0.004 0.000 0.218 437 G HA3 -0.250 3.712 3.960 0.004 0.000 0.218 437 G C 1.589 176.649 174.900 0.266 0.000 1.146 437 G CA 0.919 46.145 45.100 0.210 0.000 0.769 437 G HN 0.295 nan 8.290 nan 0.000 0.547 438 M N -0.543 119.150 119.600 0.155 0.000 2.132 438 M HA 0.080 4.563 4.480 0.004 0.000 0.263 438 M C 2.276 178.631 176.300 0.092 0.000 1.065 438 M CA 1.091 56.443 55.300 0.086 0.000 1.122 438 M CB -0.380 32.026 32.600 -0.325 0.000 1.365 438 M HN 0.299 nan 8.290 nan 0.000 0.411 439 F N 1.390 121.138 119.950 -0.336 0.000 2.095 439 F HA -0.315 4.214 4.527 0.004 0.000 0.298 439 F C 2.158 177.866 175.800 -0.153 0.000 1.104 439 F CA 2.011 59.757 58.000 -0.423 0.000 1.232 439 F CB -0.234 38.176 39.000 -0.984 0.000 0.987 439 F HN 0.172 nan 8.300 nan 0.000 0.475 440 N N -0.459 118.122 118.700 -0.199 0.000 2.069 440 N HA -0.263 4.479 4.740 0.004 0.000 0.191 440 N C 1.793 177.166 175.510 -0.229 0.000 1.031 440 N CA 2.028 54.907 53.050 -0.285 0.000 0.852 440 N CB -0.737 37.651 38.487 -0.165 0.000 1.018 440 N HN 0.493 nan 8.380 nan 0.000 0.423 441 Y N 0.264 120.530 120.300 -0.056 0.000 2.181 441 Y HA -0.068 4.485 4.550 0.004 0.000 0.288 441 Y C 2.132 177.995 175.900 -0.061 0.000 1.146 441 Y CA 1.081 59.160 58.100 -0.034 0.000 1.164 441 Y CB -0.054 38.487 38.460 0.135 0.000 0.982 441 Y HN 0.131 nan 8.280 nan 0.000 0.515 442 I N -1.681 118.974 120.570 0.142 0.000 2.315 442 I HA -0.326 3.847 4.170 0.004 0.000 0.248 442 I C 2.250 178.312 176.117 -0.091 0.000 1.117 442 I CA 0.682 62.007 61.300 0.042 0.000 1.404 442 I CB -0.426 37.600 38.000 0.042 0.000 1.071 442 I HN 0.314 nan 8.210 nan 0.000 0.419 443 C N 0.863 119.999 119.300 -0.274 0.000 2.429 443 C HA -0.140 4.323 4.460 0.004 0.000 0.277 443 C C 2.604 177.501 174.990 -0.155 0.000 1.262 443 C CA 0.880 59.723 59.018 -0.293 0.000 1.733 443 C CB -1.374 26.060 27.740 -0.510 0.000 2.010 443 C HN 0.551 nan 8.230 nan 0.000 0.483 444 N N -0.162 118.433 118.700 -0.175 0.000 2.223 444 N HA -0.137 4.605 4.740 0.004 0.000 0.185 444 N C 1.426 176.847 175.510 -0.148 0.000 1.016 444 N CA 1.364 54.306 53.050 -0.181 0.000 0.863 444 N CB -0.782 37.535 38.487 -0.283 0.000 0.983 444 N HN 0.772 nan 8.380 nan 0.000 0.429 445 H N 0.233 119.170 119.070 -0.222 0.000 2.326 445 H HA 0.012 4.571 4.556 0.004 0.000 0.301 445 H C 1.820 177.180 175.328 0.054 0.000 1.081 445 H CA 1.414 57.398 56.048 -0.107 0.000 1.334 445 H CB 0.129 29.876 29.762 -0.025 0.000 1.385 445 H HN -0.109 nan 8.280 nan 0.000 0.504 446 V N 1.069 121.134 119.914 0.251 0.000 2.332 446 V HA -0.262 3.861 4.120 0.004 0.000 0.248 446 V C 2.485 178.659 176.094 0.133 0.000 1.055 446 V CA 2.269 64.674 62.300 0.175 0.000 1.038 446 V CB -0.536 31.311 31.823 0.041 0.000 0.651 446 V HN 0.416 nan 8.190 nan 0.000 0.450 447 K N -0.976 119.472 120.400 0.079 0.000 2.057 447 K HA -0.223 4.100 4.320 0.004 0.000 0.206 447 K C 2.265 178.916 176.600 0.085 0.000 1.050 447 K CA 1.806 58.127 56.287 0.055 0.000 0.935 447 K CB -0.330 32.181 32.500 0.018 0.000 0.715 447 K HN 0.525 nan 8.250 nan 0.000 0.439 448 Y N 0.749 121.058 120.300 0.015 0.000 2.114 448 Y HA -0.212 4.341 4.550 0.004 0.000 0.284 448 Y C 1.996 177.956 175.900 0.099 0.000 1.143 448 Y CA 1.856 59.992 58.100 0.061 0.000 1.135 448 Y CB -0.471 38.050 38.460 0.101 0.000 0.980 448 Y HN 0.143 nan 8.280 nan 0.000 0.499 449 A N -0.705 122.248 122.820 0.222 0.000 1.933 449 A HA -0.171 4.152 4.320 0.004 0.000 0.218 449 A C 2.201 179.829 177.584 0.074 0.000 1.175 449 A CA 2.245 54.380 52.037 0.163 0.000 0.628 449 A CB -1.317 17.866 19.000 0.305 0.000 0.814 449 A HN 0.535 nan 8.150 nan 0.000 0.444 450 T N -0.240 114.361 114.554 0.078 0.000 2.737 450 T HA -0.112 4.240 4.350 0.004 0.000 0.265 450 T C 1.090 175.785 174.700 -0.008 0.000 1.038 450 T CA 1.280 63.414 62.100 0.057 0.000 1.144 450 T CB -0.418 68.486 68.868 0.061 0.000 0.866 450 T HN 0.641 nan 8.240 nan 0.000 0.434 451 N N 1.259 119.925 118.700 -0.057 0.000 2.714 451 N HA -0.222 4.521 4.740 0.004 0.000 0.252 451 N C -0.379 175.097 175.510 -0.057 0.000 1.014 451 N CA 0.635 53.628 53.050 -0.095 0.000 0.735 451 N CB -1.541 36.846 38.487 -0.167 0.000 0.924 451 N HN 0.570 nan 8.380 nan 0.000 0.540 452 K N -2.083 118.297 120.400 -0.033 0.000 2.975 452 K HA -0.242 4.080 4.320 0.004 0.000 0.257 452 K C 1.084 177.663 176.600 -0.035 0.000 1.005 452 K CA 1.030 57.300 56.287 -0.029 0.000 0.738 452 K CB -1.718 30.762 32.500 -0.032 0.000 1.236 452 K HN 0.926 nan 8.250 nan 0.000 0.483 453 G N 0.411 109.196 108.800 -0.026 0.000 2.259 453 G HA2 -0.321 3.642 3.960 0.004 0.000 0.217 453 G HA3 -0.321 3.642 3.960 0.004 0.000 0.217 453 G C -0.109 174.766 174.900 -0.042 0.000 1.001 453 G CA 0.098 45.180 45.100 -0.030 0.000 0.627 453 G HN 0.487 nan 8.290 nan 0.000 0.501 454 N N 1.178 119.841 118.700 -0.061 0.000 3.034 454 N HA 0.442 5.185 4.740 0.004 0.000 0.265 454 N C 0.145 175.604 175.510 -0.084 0.000 1.166 454 N CA -0.667 52.325 53.050 -0.095 0.000 1.081 454 N CB -0.082 38.349 38.487 -0.094 0.000 1.378 454 N HN 0.150 nan 8.380 nan 0.000 0.520 455 L N 2.450 123.642 121.223 -0.051 0.000 2.525 455 L HA 0.059 4.401 4.340 0.004 0.000 0.278 455 L C 0.644 177.588 176.870 0.124 0.000 1.218 455 L CA 0.989 55.870 54.840 0.068 0.000 0.878 455 L CB 0.291 42.485 42.059 0.225 0.000 1.127 455 L HN 0.374 nan 8.230 nan 0.000 0.492 456 R N 1.692 122.285 120.500 0.155 0.000 2.513 456 R HA 0.452 4.794 4.340 0.004 0.000 0.301 456 R C -0.568 175.902 176.300 0.283 0.000 0.968 456 R CA -0.674 55.545 56.100 0.198 0.000 0.872 456 R CB 1.656 31.931 30.300 -0.041 0.000 1.177 456 R HN 0.577 nan 8.270 nan 0.000 0.444 457 S N 1.455 117.343 115.700 0.315 0.000 2.562 457 S HA 0.482 4.955 4.470 0.004 0.000 0.281 457 S C -0.210 174.467 174.600 0.128 0.000 1.333 457 S CA -0.231 58.061 58.200 0.154 0.000 1.052 457 S CB 1.245 64.490 63.200 0.076 0.000 0.884 457 S HN 0.715 nan 8.310 nan 0.000 0.506 458 A N 2.325 125.176 122.820 0.052 0.000 2.612 458 A HA 0.818 5.141 4.320 0.004 0.000 0.293 458 A C -1.363 176.233 177.584 0.019 0.000 1.075 458 A CA -0.666 51.340 52.037 -0.051 0.000 0.680 458 A CB 1.150 20.093 19.000 -0.094 0.000 1.279 458 A HN 0.803 nan 8.150 nan 0.000 0.411 459 I N 0.362 120.930 120.570 -0.003 0.000 2.656 459 I HA 0.633 4.805 4.170 0.004 0.000 0.292 459 I C -1.127 175.080 176.117 0.151 0.000 1.144 459 I CA -0.049 61.363 61.300 0.186 0.000 1.038 459 I CB 2.388 40.462 38.000 0.124 0.000 1.244 459 I HN 0.601 nan 8.210 nan 0.000 0.420 460 T N 7.911 122.600 114.554 0.225 0.000 2.779 460 T HA 0.580 4.932 4.350 0.004 0.000 0.280 460 T C -0.385 174.141 174.700 -0.290 0.000 0.987 460 T CA -0.237 61.853 62.100 -0.017 0.000 0.966 460 T CB 0.912 69.778 68.868 -0.004 0.000 0.933 460 T HN 0.301 nan 8.240 nan 0.000 0.442 461 I N 4.075 124.382 120.570 -0.438 0.000 2.354 461 I HA 0.408 4.580 4.170 0.004 0.000 0.286 461 I C -0.484 175.316 176.117 -0.528 0.000 1.007 461 I CA -0.697 60.356 61.300 -0.411 0.000 1.167 461 I CB 0.749 38.497 38.000 -0.420 0.000 1.320 461 I HN 0.461 nan 8.210 nan 0.000 0.458 462 F N 6.537 126.411 119.950 -0.126 0.000 2.362 462 F HA 0.426 4.955 4.527 0.004 0.000 0.311 462 F C -1.844 173.819 175.800 -0.228 0.000 1.161 462 F CA -2.298 55.547 58.000 -0.260 0.000 1.085 462 F CB -0.190 38.678 39.000 -0.219 0.000 1.311 462 F HN 0.225 nan 8.300 nan 0.000 0.524 463 P HA -0.031 nan 4.420 nan 0.000 0.263 463 P C -0.954 176.269 177.300 -0.128 0.000 1.175 463 P CA -0.042 62.877 63.100 -0.302 0.000 0.761 463 P CB 0.194 31.524 31.700 -0.616 0.000 0.794 464 Q N 3.125 122.814 119.800 -0.184 0.000 2.492 464 Q HA 0.128 4.471 4.340 0.004 0.000 0.238 464 Q C 0.177 176.055 176.000 -0.205 0.000 1.045 464 Q CA -0.597 54.917 55.803 -0.482 0.000 0.934 464 Q CB 0.710 28.888 28.738 -0.933 0.000 1.276 464 Q HN 0.332 nan 8.270 nan 0.000 0.521 465 R N 0.472 120.851 120.500 -0.201 0.000 2.590 465 R HA 0.028 4.370 4.340 0.004 0.000 0.274 465 R C 0.179 176.440 176.300 -0.065 0.000 1.061 465 R CA 0.919 56.983 56.100 -0.060 0.000 1.081 465 R CB 0.587 30.849 30.300 -0.063 0.000 0.984 465 R HN 0.961 nan 8.270 nan 0.000 0.448 466 T N -0.501 114.060 114.554 0.011 0.000 3.571 466 T HA 0.007 4.359 4.350 0.004 0.000 0.217 466 T C 0.893 175.606 174.700 0.020 0.000 0.925 466 T CA 0.314 62.413 62.100 -0.002 0.000 1.376 466 T CB -0.246 68.619 68.868 -0.005 0.000 1.375 466 T HN 0.728 nan 8.240 nan 0.000 0.404 467 D N 0.658 121.101 120.400 0.071 0.000 2.369 467 D HA 0.313 4.955 4.640 0.004 0.000 0.211 467 D C 1.584 177.931 176.300 0.078 0.000 1.077 467 D CA 0.597 54.643 54.000 0.076 0.000 0.842 467 D CB -0.220 40.640 40.800 0.100 0.000 0.947 467 D HN 0.916 nan 8.370 nan 0.000 0.509 468 G N 0.884 109.733 108.800 0.082 0.000 2.176 468 G HA2 -0.340 3.622 3.960 0.004 0.000 0.253 468 G HA3 -0.340 3.622 3.960 0.004 0.000 0.253 468 G C 0.996 175.915 174.900 0.032 0.000 0.979 468 G CA 0.394 45.522 45.100 0.047 0.000 0.641 468 G HN 0.452 nan 8.290 nan 0.000 0.530 469 K N -0.605 119.828 120.400 0.056 0.000 2.358 469 K HA 0.284 4.606 4.320 0.004 0.000 0.200 469 K C 0.702 177.106 176.600 -0.328 0.000 1.030 469 K CA 0.282 56.504 56.287 -0.108 0.000 1.097 469 K CB 0.370 32.792 32.500 -0.129 0.000 0.862 469 K HN 0.501 nan 8.250 nan 0.000 0.534 470 H N 0.269 119.349 119.070 0.017 0.000 2.510 470 H HA 0.176 4.734 4.556 0.004 0.000 0.266 470 H C -0.921 174.427 175.328 0.033 0.000 1.146 470 H CA -0.764 55.291 56.048 0.012 0.000 0.993 470 H CB 0.203 29.988 29.762 0.038 0.000 1.727 470 H HN -0.004 nan 8.280 nan 0.000 0.590 471 D N 0.386 120.845 120.400 0.099 0.000 2.423 471 D HA -0.006 4.637 4.640 0.004 0.000 0.238 471 D C -0.074 176.287 176.300 0.102 0.000 1.142 471 D CA 0.544 54.630 54.000 0.143 0.000 0.884 471 D CB 0.545 41.397 40.800 0.086 0.000 1.199 471 D HN 0.099 nan 8.370 nan 0.000 0.438 472 F N 1.814 121.795 119.950 0.053 0.000 2.404 472 F HA 0.434 4.963 4.527 0.004 0.000 0.339 472 F C 0.853 176.676 175.800 0.039 0.000 1.105 472 F CA -0.335 57.680 58.000 0.025 0.000 1.087 472 F CB 0.963 39.979 39.000 0.027 0.000 1.143 472 F HN -0.139 nan 8.300 nan 0.000 0.491 473 R N 1.786 122.388 120.500 0.168 0.000 2.626 473 R HA 0.521 4.864 4.340 0.004 0.000 0.274 473 R C -1.778 174.652 176.300 0.217 0.000 1.031 473 R CA -0.942 55.263 56.100 0.175 0.000 0.898 473 R CB 2.025 32.411 30.300 0.144 0.000 1.222 473 R HN 0.363 nan 8.270 nan 0.000 0.455 474 V N 2.878 122.902 119.914 0.184 0.000 2.350 474 V HA 0.172 4.295 4.120 0.004 0.000 0.276 474 V C 0.297 176.559 176.094 0.280 0.000 1.028 474 V CA -0.428 61.983 62.300 0.185 0.000 0.860 474 V CB 1.248 33.123 31.823 0.087 0.000 0.990 474 V HN 0.729 nan 8.190 nan 0.000 0.453 475 W N 2.354 123.687 121.300 0.056 0.000 2.467 475 W HA 0.025 4.687 4.660 0.004 0.000 0.275 475 W C 1.044 177.554 176.519 -0.015 0.000 1.239 475 W CA -0.354 57.091 57.345 0.166 0.000 1.266 475 W CB -0.689 29.012 29.460 0.402 0.000 1.112 475 W HN 0.522 nan 8.180 nan 0.000 0.576 476 N N 0.030 118.713 118.700 -0.028 0.000 2.441 476 N HA -0.001 4.742 4.740 0.004 0.000 0.251 476 N C 1.370 176.691 175.510 -0.315 0.000 1.242 476 N CA 0.908 53.636 53.050 -0.537 0.000 0.898 476 N CB 0.709 39.008 38.487 -0.313 0.000 1.100 476 N HN -0.099 nan 8.380 nan 0.000 0.443 477 S N 0.756 116.243 115.700 -0.354 0.000 2.414 477 S HA -0.019 4.453 4.470 0.004 0.000 0.227 477 S C 0.291 174.783 174.600 -0.179 0.000 1.022 477 S CA 0.622 58.710 58.200 -0.186 0.000 0.958 477 S CB 0.076 63.210 63.200 -0.110 0.000 0.797 477 S HN 0.654 nan 8.310 nan 0.000 0.493 478 Q N -0.579 119.096 119.800 -0.207 0.000 2.389 478 Q HA 0.513 4.855 4.340 0.004 0.000 0.277 478 Q C 0.208 176.065 176.000 -0.237 0.000 1.082 478 Q CA -0.493 55.186 55.803 -0.207 0.000 0.810 478 Q CB 2.097 30.755 28.738 -0.133 0.000 1.374 478 Q HN 0.112 nan 8.270 nan 0.000 0.422 479 L N 0.874 121.956 121.223 -0.234 0.000 2.079 479 L HA -0.056 4.286 4.340 0.004 0.000 0.210 479 L C 0.530 177.251 176.870 -0.248 0.000 1.081 479 L CA 1.412 56.129 54.840 -0.206 0.000 0.752 479 L CB -0.125 41.810 42.059 -0.206 0.000 0.896 479 L HN 0.504 nan 8.230 nan 0.000 0.433 480 I N -0.144 120.201 120.570 -0.376 0.000 2.410 480 I HA 0.357 4.529 4.170 0.004 0.000 0.286 480 I C -0.336 175.191 176.117 -0.984 0.000 1.009 480 I CA -0.337 60.593 61.300 -0.616 0.000 1.111 480 I CB 1.460 39.051 38.000 -0.681 0.000 1.262 480 I HN 0.075 nan 8.210 nan 0.000 0.443 481 R N 4.331 124.386 120.500 -0.741 0.000 2.734 481 R HA 0.506 4.848 4.340 0.004 0.000 0.271 481 R C -1.684 174.374 176.300 -0.404 0.000 1.021 481 R CA -1.068 54.677 56.100 -0.592 0.000 0.893 481 R CB 2.418 32.597 30.300 -0.202 0.000 1.244 481 R HN 0.378 nan 8.270 nan 0.000 0.464 482 Y N 0.275 120.592 120.300 0.028 0.000 2.334 482 Y HA 0.454 5.007 4.550 0.004 0.000 0.328 482 Y C 0.817 176.776 175.900 0.099 0.000 1.130 482 Y CA -0.773 57.403 58.100 0.127 0.000 1.163 482 Y CB 1.645 40.282 38.460 0.295 0.000 1.207 482 Y HN 0.643 nan 8.280 nan 0.000 0.471 483 A N 1.912 124.873 122.820 0.235 0.000 2.406 483 A HA 0.569 4.891 4.320 0.004 0.000 0.243 483 A C 0.432 177.897 177.584 -0.198 0.000 1.082 483 A CA 0.313 52.328 52.037 -0.036 0.000 0.786 483 A CB -0.160 18.807 19.000 -0.055 0.000 1.029 483 A HN 0.885 nan 8.150 nan 0.000 0.495 484 G N -0.446 108.121 108.800 -0.387 0.000 2.566 484 G HA2 0.588 4.550 3.960 0.004 0.000 0.311 484 G HA3 0.588 4.550 3.960 0.004 0.000 0.311 484 G C -1.433 173.202 174.900 -0.442 0.000 1.322 484 G CA -0.320 44.601 45.100 -0.297 0.000 0.969 484 G HN 0.548 nan 8.290 nan 0.000 0.490 485 Y N 0.742 121.060 120.300 0.029 0.000 2.361 485 Y HA 0.507 5.059 4.550 0.004 0.000 0.337 485 Y C 0.289 176.187 175.900 -0.003 0.000 0.965 485 Y CA -1.144 56.968 58.100 0.020 0.000 1.091 485 Y CB 2.654 41.123 38.460 0.016 0.000 1.182 485 Y HN 0.430 nan 8.280 nan 0.000 0.450 486 K N 3.156 123.638 120.400 0.137 0.000 2.258 486 K HA 0.255 4.577 4.320 0.004 0.000 0.284 486 K C -0.531 176.107 176.600 0.064 0.000 1.051 486 K CA -0.302 56.028 56.287 0.072 0.000 0.923 486 K CB 0.577 33.103 32.500 0.044 0.000 1.046 486 K HN 0.503 nan 8.250 nan 0.000 0.474 487 Q N 4.686 124.510 119.800 0.040 0.000 2.221 487 Q HA 0.237 4.579 4.340 0.004 0.000 0.242 487 Q C -1.675 174.330 176.000 0.008 0.000 0.940 487 Q CA -2.036 53.778 55.803 0.018 0.000 0.896 487 Q CB 0.803 29.545 28.738 0.007 0.000 1.226 487 Q HN 0.499 nan 8.270 nan 0.000 0.463 488 P HA -0.159 nan 4.420 nan 0.000 0.221 488 P C 0.398 177.697 177.300 -0.003 0.000 1.145 488 P CA 1.234 64.332 63.100 -0.003 0.000 0.795 488 P CB 0.228 31.922 31.700 -0.010 0.000 0.775 489 D N -1.183 119.215 120.400 -0.004 0.000 2.336 489 D HA 0.075 4.717 4.640 0.004 0.000 0.229 489 D C 1.459 177.759 176.300 -0.000 0.000 1.061 489 D CA 0.507 54.505 54.000 -0.004 0.000 0.875 489 D CB -0.856 39.940 40.800 -0.007 0.000 0.904 489 D HN 0.261 nan 8.370 nan 0.000 0.525 490 G N 0.036 108.838 108.800 0.003 0.000 2.199 490 G HA2 -0.304 3.659 3.960 0.004 0.000 0.254 490 G HA3 -0.304 3.659 3.960 0.004 0.000 0.254 490 G C 0.488 175.392 174.900 0.007 0.000 0.982 490 G CA 0.500 45.604 45.100 0.006 0.000 0.632 490 G HN 0.838 nan 8.290 nan 0.000 0.529 491 S N -0.415 115.288 115.700 0.005 0.000 2.645 491 S HA 0.719 5.191 4.470 0.004 0.000 0.266 491 S C -0.017 174.588 174.600 0.008 0.000 1.258 491 S CA 0.605 58.807 58.200 0.003 0.000 0.990 491 S CB 1.952 65.152 63.200 -0.001 0.000 0.967 491 S HN 0.664 nan 8.310 nan 0.000 0.556 492 T N 1.731 116.285 114.554 0.000 0.000 2.824 492 T HA 0.526 4.878 4.350 0.004 0.000 0.282 492 T C -0.987 173.709 174.700 -0.006 0.000 0.993 492 T CA -0.533 61.569 62.100 0.003 0.000 0.967 492 T CB 1.174 70.029 68.868 -0.022 0.000 0.960 492 T HN 0.604 nan 8.240 nan 0.000 0.441 493 L N 3.383 124.637 121.223 0.052 0.000 2.295 493 L HA 0.787 5.130 4.340 0.004 0.000 0.285 493 L C 0.650 177.558 176.870 0.062 0.000 1.035 493 L CA 1.089 55.969 54.840 0.065 0.000 0.806 493 L CB 0.167 42.305 42.059 0.132 0.000 1.214 493 L HN 0.989 nan 8.230 nan 0.000 0.426 494 G N 3.879 112.634 108.800 -0.076 0.000 2.499 494 G HA2 -0.223 3.740 3.960 0.004 0.000 0.232 494 G HA3 -0.223 3.740 3.960 0.004 0.000 0.232 494 G C -0.768 173.866 174.900 -0.443 0.000 1.251 494 G CA -0.002 45.010 45.100 -0.147 0.000 0.917 494 G HN 0.856 nan 8.290 nan 0.000 0.580 495 D N 1.525 121.810 120.400 -0.192 0.000 2.347 495 D HA 0.520 5.163 4.640 0.004 0.000 0.235 495 D C -0.916 175.341 176.300 -0.072 0.000 1.149 495 D CA -1.866 52.035 54.000 -0.166 0.000 0.850 495 D CB 1.336 42.363 40.800 0.378 0.000 1.061 495 D HN -0.009 nan 8.370 nan 0.000 0.487 496 P HA -0.121 nan 4.420 nan 0.000 0.219 496 P C 0.959 178.277 177.300 0.029 0.000 1.146 496 P CA 1.039 64.118 63.100 -0.036 0.000 0.808 496 P CB 0.258 31.935 31.700 -0.039 0.000 0.779 497 A N -0.336 122.530 122.820 0.077 0.000 2.019 497 A HA -0.156 4.166 4.320 0.004 0.000 0.219 497 A C 1.617 179.269 177.584 0.113 0.000 1.164 497 A CA 1.494 53.598 52.037 0.112 0.000 0.644 497 A CB -0.916 18.184 19.000 0.166 0.000 0.805 497 A HN 0.185 nan 8.150 nan 0.000 0.449 498 N N -0.352 118.410 118.700 0.104 0.000 2.273 498 N HA 0.154 4.896 4.740 0.004 0.000 0.231 498 N C 1.039 176.583 175.510 0.056 0.000 1.134 498 N CA 0.194 53.311 53.050 0.112 0.000 0.856 498 N CB 0.698 39.268 38.487 0.138 0.000 1.068 498 N HN 0.211 nan 8.380 nan 0.000 0.510 499 V N 1.073 120.997 119.914 0.017 0.000 2.287 499 V HA -0.275 3.848 4.120 0.004 0.000 0.248 499 V C 2.663 178.739 176.094 -0.030 0.000 1.053 499 V CA 1.844 64.131 62.300 -0.021 0.000 1.027 499 V CB -0.392 31.429 31.823 -0.004 0.000 0.646 499 V HN 0.375 nan 8.190 nan 0.000 0.447 500 Q N -0.783 119.007 119.800 -0.016 0.000 2.050 500 Q HA -0.255 4.087 4.340 0.004 0.000 0.202 500 Q C 2.190 178.069 176.000 -0.203 0.000 0.980 500 Q CA 2.293 58.038 55.803 -0.096 0.000 0.840 500 Q CB -0.262 28.435 28.738 -0.067 0.000 0.898 500 Q HN 0.606 nan 8.270 nan 0.000 0.424 501 F N 0.987 120.762 119.950 -0.292 0.000 2.171 501 F HA -0.163 4.367 4.527 0.004 0.000 0.300 501 F C 2.085 177.768 175.800 -0.196 0.000 1.090 501 F CA 1.908 59.709 58.000 -0.331 0.000 1.293 501 F CB -0.552 38.350 39.000 -0.164 0.000 1.013 501 F HN 0.027 nan 8.300 nan 0.000 0.486 502 T N 0.240 114.679 114.554 -0.191 0.000 2.720 502 T HA -0.215 4.137 4.350 0.004 0.000 0.268 502 T C 1.733 176.342 174.700 -0.151 0.000 1.037 502 T CA 1.892 63.868 62.100 -0.207 0.000 1.144 502 T CB -0.341 68.437 68.868 -0.149 0.000 0.864 502 T HN 0.405 nan 8.240 nan 0.000 0.444 503 E N 0.444 120.565 120.200 -0.132 0.000 2.110 503 E HA -0.059 4.293 4.350 0.004 0.000 0.193 503 E C 2.172 178.683 176.600 -0.148 0.000 0.988 503 E CA 0.845 57.191 56.400 -0.089 0.000 0.804 503 E CB -0.258 29.394 29.700 -0.080 0.000 0.745 503 E HN 0.485 nan 8.360 nan 0.000 0.458 504 I N 0.630 121.038 120.570 -0.269 0.000 2.179 504 I HA -0.317 3.856 4.170 0.004 0.000 0.242 504 I C 2.419 178.381 176.117 -0.257 0.000 1.088 504 I CA 0.683 61.828 61.300 -0.257 0.000 1.357 504 I CB -0.281 37.533 38.000 -0.309 0.000 1.051 504 I HN 0.263 nan 8.210 nan 0.000 0.409 505 C N 0.799 119.850 119.300 -0.415 0.000 2.413 505 C HA -0.164 4.299 4.460 0.004 0.000 0.276 505 C C 2.734 177.717 174.990 -0.012 0.000 1.236 505 C CA 0.672 59.501 59.018 -0.316 0.000 1.735 505 C CB -0.833 26.600 27.740 -0.512 0.000 2.031 505 C HN 0.426 nan 8.230 nan 0.000 0.474 506 I N 0.372 120.987 120.570 0.076 0.000 2.179 506 I HA -0.284 3.888 4.170 0.004 0.000 0.242 506 I C 2.789 178.910 176.117 0.007 0.000 1.088 506 I CA 1.763 63.132 61.300 0.114 0.000 1.357 506 I CB -0.695 37.368 38.000 0.106 0.000 1.051 506 I HN 0.468 nan 8.210 nan 0.000 0.409 507 Q N 0.510 120.283 119.800 -0.045 0.000 2.181 507 Q HA -0.247 4.096 4.340 0.004 0.000 0.205 507 Q C 1.925 177.871 176.000 -0.090 0.000 0.980 507 Q CA 1.276 57.032 55.803 -0.078 0.000 0.862 507 Q CB 0.114 28.787 28.738 -0.108 0.000 0.905 507 Q HN 0.462 nan 8.270 nan 0.000 0.429 508 Q N -1.265 118.483 119.800 -0.086 0.000 2.482 508 Q HA 0.064 4.407 4.340 0.004 0.000 0.209 508 Q C 1.004 176.965 176.000 -0.066 0.000 0.961 508 Q CA 1.020 56.768 55.803 -0.090 0.000 0.945 508 Q CB 1.005 29.675 28.738 -0.113 0.000 1.012 508 Q HN 0.614 nan 8.270 nan 0.000 0.515 509 G N -0.369 108.415 108.800 -0.027 0.000 2.205 509 G HA2 -0.199 3.763 3.960 0.004 0.000 0.180 509 G HA3 -0.199 3.763 3.960 0.004 0.000 0.180 509 G C -0.499 174.432 174.900 0.052 0.000 1.004 509 G CA -0.295 44.797 45.100 -0.014 0.000 0.670 509 G HN 0.275 nan 8.290 nan 0.000 0.496 510 W N 3.521 124.753 121.300 -0.113 0.000 2.210 510 W HA 0.627 5.290 4.660 0.004 0.000 0.330 510 W C 0.002 176.490 176.519 -0.051 0.000 1.334 510 W CA -0.645 56.648 57.345 -0.086 0.000 1.227 510 W CB 0.744 30.150 29.460 -0.090 0.000 1.178 510 W HN -0.107 nan 8.180 nan 0.000 0.560 511 K N 6.501 126.592 120.400 -0.516 0.000 2.231 511 K HA 0.390 4.712 4.320 0.004 0.000 0.275 511 K C -0.150 175.815 176.600 -1.058 0.000 1.105 511 K CA -0.311 55.639 56.287 -0.561 0.000 0.931 511 K CB 0.361 32.669 32.500 -0.320 0.000 1.296 511 K HN 0.493 nan 8.250 nan 0.000 0.446 512 A N 5.075 127.274 122.820 -1.035 0.000 2.451 512 A HA 0.237 4.559 4.320 0.004 0.000 0.266 512 A C -0.966 176.276 177.584 -0.570 0.000 1.119 512 A CA -0.883 50.478 52.037 -1.126 0.000 0.786 512 A CB 0.110 18.808 19.000 -0.503 0.000 1.061 512 A HN 0.411 nan 8.150 nan 0.000 0.503 513 P HA -0.079 nan 4.420 nan 0.000 0.233 513 P C -0.101 177.072 177.300 -0.212 0.000 1.167 513 P CA 0.101 63.081 63.100 -0.200 0.000 0.770 513 P CB 0.007 31.677 31.700 -0.049 0.000 0.837 514 R N -0.536 119.762 120.500 -0.337 0.000 3.205 514 R HA -0.099 4.243 4.340 0.004 0.000 0.249 514 R C 0.723 176.864 176.300 -0.265 0.000 0.937 514 R CA 0.293 55.969 56.100 -0.706 0.000 0.641 514 R CB -2.366 27.511 30.300 -0.706 0.000 1.114 514 R HN 0.385 nan 8.270 nan 0.000 0.451 515 G N -0.550 108.276 108.800 0.044 0.000 2.887 515 G HA2 0.425 4.388 3.960 0.004 0.000 0.277 515 G HA3 0.425 4.388 3.960 0.004 0.000 0.277 515 G C 0.192 175.182 174.900 0.149 0.000 1.346 515 G CA -0.578 44.574 45.100 0.086 0.000 1.058 515 G HN 0.234 nan 8.290 nan 0.000 0.535 516 R N -1.634 118.880 120.500 0.023 0.000 2.246 516 R HA 0.243 4.586 4.340 0.004 0.000 0.199 516 R C -0.152 175.844 176.300 -0.507 0.000 0.984 516 R CA 0.503 56.479 56.100 -0.206 0.000 1.015 516 R CB -0.039 30.058 30.300 -0.338 0.000 0.930 516 R HN 0.342 nan 8.270 nan 0.000 0.475 517 F N 1.092 121.068 119.950 0.044 0.000 2.566 517 F HA 0.283 4.812 4.527 0.004 0.000 0.347 517 F C -1.047 174.816 175.800 0.105 0.000 1.515 517 F CA -1.144 56.692 58.000 -0.272 0.000 1.103 517 F CB 0.924 39.597 39.000 -0.545 0.000 1.385 517 F HN -0.191 nan 8.300 nan 0.000 0.560 518 D N 1.704 122.372 120.400 0.448 0.000 2.295 518 D HA 0.192 4.834 4.640 0.004 0.000 0.248 518 D C 0.157 176.783 176.300 0.544 0.000 1.154 518 D CA 0.020 54.324 54.000 0.507 0.000 0.857 518 D CB 2.436 43.583 40.800 0.578 0.000 1.117 518 D HN -0.044 nan 8.370 nan 0.000 0.468 519 V N 3.790 123.963 119.914 0.430 0.000 2.485 519 V HA -0.002 4.120 4.120 0.004 0.000 0.287 519 V C 0.988 177.136 176.094 0.090 0.000 1.022 519 V CA -0.264 62.151 62.300 0.192 0.000 1.067 519 V CB 0.171 32.060 31.823 0.110 0.000 0.967 519 V HN 0.348 nan 8.190 nan 0.000 0.479 520 L N 8.601 129.774 121.223 -0.082 0.000 2.467 520 L HA 0.300 4.642 4.340 0.004 0.000 0.270 520 L C -1.652 175.030 176.870 -0.313 0.000 1.205 520 L CA -1.154 53.491 54.840 -0.325 0.000 0.828 520 L CB 0.581 42.544 42.059 -0.159 0.000 1.101 520 L HN 0.491 nan 8.230 nan 0.000 0.479 521 P HA 0.219 nan 4.420 nan 0.000 0.278 521 P C -1.054 176.179 177.300 -0.111 0.000 1.258 521 P CA -0.565 62.336 63.100 -0.331 0.000 0.811 521 P CB 1.020 32.369 31.700 -0.585 0.000 1.063 522 L N 1.438 122.677 121.223 0.026 0.000 2.349 522 L HA 0.284 4.627 4.340 0.004 0.000 0.275 522 L C 0.423 177.371 176.870 0.131 0.000 1.115 522 L CA -0.743 54.173 54.840 0.127 0.000 0.820 522 L CB 0.511 42.694 42.059 0.207 0.000 1.135 522 L HN 0.255 nan 8.230 nan 0.000 0.445 523 L N 5.439 126.771 121.223 0.182 0.000 2.318 523 L HA 0.504 4.847 4.340 0.004 0.000 0.277 523 L C -0.855 176.026 176.870 0.018 0.000 1.008 523 L CA -0.026 54.846 54.840 0.052 0.000 0.846 523 L CB 0.964 43.090 42.059 0.113 0.000 1.220 523 L HN 0.362 nan 8.230 nan 0.000 0.423 524 L N 4.336 125.556 121.223 -0.006 0.000 2.322 524 L HA 0.593 4.935 4.340 0.004 0.000 0.281 524 L C -0.304 176.475 176.870 -0.152 0.000 1.014 524 L CA -0.543 54.282 54.840 -0.024 0.000 0.815 524 L CB 1.805 43.883 42.059 0.032 0.000 1.247 524 L HN 0.577 nan 8.230 nan 0.000 0.421 525 Q N 2.661 122.378 119.800 -0.139 0.000 2.333 525 Q HA 0.735 5.078 4.340 0.004 0.000 0.268 525 Q C -1.412 174.439 176.000 -0.248 0.000 1.007 525 Q CA -0.603 55.088 55.803 -0.188 0.000 0.810 525 Q CB 2.120 30.840 28.738 -0.030 0.000 1.264 525 Q HN 0.791 nan 8.270 nan 0.000 0.452 526 A N 4.154 126.752 122.820 -0.371 0.000 2.343 526 A HA 0.384 4.706 4.320 0.004 0.000 0.316 526 A C 0.061 177.134 177.584 -0.851 0.000 1.104 526 A CA -0.409 51.146 52.037 -0.803 0.000 0.768 526 A CB 0.789 19.544 19.000 -0.408 0.000 1.213 526 A HN 1.125 nan 8.150 nan 0.000 0.456 527 N N 1.076 118.886 118.700 -1.485 0.000 2.721 527 N HA -0.252 4.491 4.740 0.004 0.000 0.249 527 N C 1.020 176.399 175.510 -0.218 0.000 1.072 527 N CA 1.300 54.018 53.050 -0.554 0.000 0.710 527 N CB -0.635 37.722 38.487 -0.217 0.000 0.993 527 N HN 2.264 nan 8.380 nan 0.000 0.547 528 G N -1.285 107.377 108.800 -0.231 0.000 2.189 528 G HA2 -0.334 3.629 3.960 0.004 0.000 0.267 528 G HA3 -0.334 3.629 3.960 0.004 0.000 0.267 528 G C 0.208 175.077 174.900 -0.052 0.000 0.975 528 G CA 0.598 45.624 45.100 -0.123 0.000 0.644 528 G HN 0.596 nan 8.290 nan 0.000 0.537 529 N N 1.121 119.758 118.700 -0.106 0.000 2.347 529 N HA 0.287 5.029 4.740 0.004 0.000 0.253 529 N C -0.024 175.430 175.510 -0.093 0.000 1.274 529 N CA -0.244 52.770 53.050 -0.059 0.000 0.941 529 N CB 0.304 38.745 38.487 -0.077 0.000 1.200 529 N HN 0.178 nan 8.380 nan 0.000 0.514 530 D N 1.177 121.538 120.400 -0.066 0.000 2.423 530 D HA 0.124 4.767 4.640 0.004 0.000 0.238 530 D C -1.808 174.272 176.300 -0.368 0.000 1.142 530 D CA -0.516 53.343 54.000 -0.234 0.000 0.884 530 D CB 0.142 40.961 40.800 0.032 0.000 1.199 530 D HN 0.292 nan 8.370 nan 0.000 0.438 531 P HA 0.138 nan 4.420 nan 0.000 0.272 531 P C -0.725 176.344 177.300 -0.386 0.000 1.230 531 P CA -0.199 62.510 63.100 -0.652 0.000 0.788 531 P CB 1.121 32.001 31.700 -1.368 0.000 0.949 532 E N 0.632 120.657 120.200 -0.292 0.000 2.288 532 E HA 0.461 4.814 4.350 0.004 0.000 0.268 532 E C -0.630 175.686 176.600 -0.472 0.000 0.885 532 E CA -0.955 55.235 56.400 -0.351 0.000 0.767 532 E CB 1.715 31.215 29.700 -0.332 0.000 1.220 532 E HN 0.352 nan 8.360 nan 0.000 0.427 533 L N 2.751 123.595 121.223 -0.631 0.000 2.326 533 L HA 0.478 4.821 4.340 0.004 0.000 0.278 533 L C -0.947 175.345 176.870 -0.964 0.000 1.092 533 L CA -0.186 54.323 54.840 -0.551 0.000 0.810 533 L CB 0.257 42.115 42.059 -0.334 0.000 1.153 533 L HN 0.447 nan 8.230 nan 0.000 0.439 534 F N 0.776 120.537 119.950 -0.315 0.000 2.608 534 F HA 0.337 4.866 4.527 0.004 0.000 0.309 534 F C -0.175 175.452 175.800 -0.289 0.000 1.103 534 F CA -0.676 57.013 58.000 -0.518 0.000 0.954 534 F CB 1.774 40.143 39.000 -1.052 0.000 1.267 534 F HN 0.343 nan 8.300 nan 0.000 0.444 535 Q N 3.550 123.326 119.800 -0.040 0.000 2.278 535 Q HA 0.554 4.897 4.340 0.004 0.000 0.257 535 Q C -0.821 175.351 176.000 0.287 0.000 0.928 535 Q CA -0.569 55.303 55.803 0.114 0.000 0.932 535 Q CB 1.205 30.023 28.738 0.134 0.000 1.221 535 Q HN 0.720 nan 8.270 nan 0.000 0.434 536 I N 6.361 127.103 120.570 0.287 0.000 2.556 536 I HA 0.104 4.277 4.170 0.004 0.000 0.284 536 I C -1.935 174.310 176.117 0.213 0.000 1.114 536 I CA -1.914 59.564 61.300 0.297 0.000 1.418 536 I CB 0.634 38.718 38.000 0.139 0.000 1.394 536 I HN 0.501 nan 8.210 nan 0.000 0.552 537 P HA 0.001 nan 4.420 nan 0.000 0.260 537 P C -1.995 175.365 177.300 0.100 0.000 1.185 537 P CA -0.660 62.526 63.100 0.142 0.000 0.763 537 P CB 0.135 31.897 31.700 0.103 0.000 0.776 538 P HA -0.242 nan 4.420 nan 0.000 0.217 538 P C 1.356 178.695 177.300 0.066 0.000 1.151 538 P CA 1.414 64.567 63.100 0.088 0.000 0.849 538 P CB -0.205 31.550 31.700 0.092 0.000 0.787 539 E N -0.107 120.128 120.200 0.058 0.000 2.409 539 E HA -0.123 4.230 4.350 0.004 0.000 0.198 539 E C 1.525 178.145 176.600 0.033 0.000 1.024 539 E CA 0.948 57.373 56.400 0.042 0.000 0.861 539 E CB -0.938 28.783 29.700 0.036 0.000 0.788 539 E HN 0.335 nan 8.360 nan 0.000 0.521 540 L N 0.886 122.130 121.223 0.035 0.000 2.554 540 L HA 0.150 4.492 4.340 0.004 0.000 0.225 540 L C 0.522 177.410 176.870 0.030 0.000 1.104 540 L CA -0.115 54.740 54.840 0.025 0.000 0.866 540 L CB 0.703 42.769 42.059 0.012 0.000 1.047 540 L HN -0.120 nan 8.230 nan 0.000 0.468 541 V N 2.271 122.207 119.914 0.036 0.000 2.304 541 V HA 0.134 4.256 4.120 0.004 0.000 0.262 541 V C 0.042 176.165 176.094 0.047 0.000 1.061 541 V CA -0.436 61.886 62.300 0.036 0.000 0.872 541 V CB 1.187 33.029 31.823 0.033 0.000 1.077 541 V HN 0.052 nan 8.190 nan 0.000 0.480 542 L N 5.903 127.156 121.223 0.050 0.000 2.319 542 L HA 0.456 4.798 4.340 0.004 0.000 0.280 542 L C 0.154 177.051 176.870 0.045 0.000 1.099 542 L CA 0.761 55.621 54.840 0.033 0.000 0.828 542 L CB 0.511 42.584 42.059 0.023 0.000 1.150 542 L HN 0.656 nan 8.230 nan 0.000 0.442 543 E N 3.232 123.439 120.200 0.011 0.000 2.312 543 E HA 0.608 4.961 4.350 0.004 0.000 0.267 543 E C -1.510 175.034 176.600 -0.092 0.000 0.894 543 E CA -0.981 55.425 56.400 0.010 0.000 0.773 543 E CB 2.536 32.277 29.700 0.069 0.000 1.241 543 E HN 0.350 nan 8.360 nan 0.000 0.432 544 V N 2.838 122.669 119.914 -0.138 0.000 2.407 544 V HA 0.319 4.441 4.120 0.004 0.000 0.291 544 V C -2.467 173.586 176.094 -0.069 0.000 1.018 544 V CA -2.084 60.084 62.300 -0.219 0.000 0.842 544 V CB 1.420 32.877 31.823 -0.610 0.000 0.996 544 V HN 0.532 nan 8.190 nan 0.000 0.426 545 P HA 0.279 nan 4.420 nan 0.000 0.276 545 P C -0.674 176.663 177.300 0.063 0.000 1.235 545 P CA -0.189 62.915 63.100 0.006 0.000 0.772 545 P CB 0.450 32.154 31.700 0.005 0.000 0.871 546 I N 4.784 125.438 120.570 0.141 0.000 2.342 546 I HA 0.355 4.527 4.170 0.004 0.000 0.291 546 I C 1.037 177.316 176.117 0.270 0.000 1.010 546 I CA -0.260 61.172 61.300 0.220 0.000 1.308 546 I CB 0.222 38.434 38.000 0.353 0.000 1.400 546 I HN 0.456 nan 8.210 nan 0.000 0.488 547 R N 5.092 125.702 120.500 0.184 0.000 2.855 547 R HA 0.525 4.868 4.340 0.004 0.000 0.266 547 R C -1.238 175.089 176.300 0.043 0.000 1.034 547 R CA -0.713 55.514 56.100 0.211 0.000 0.944 547 R CB 2.176 32.594 30.300 0.196 0.000 1.219 547 R HN 0.588 nan 8.270 nan 0.000 0.474 548 H N 1.355 120.349 119.070 -0.128 0.000 2.492 548 H HA 0.312 4.871 4.556 0.004 0.000 0.345 548 H C -1.757 173.329 175.328 -0.403 0.000 1.136 548 H CA -2.054 53.777 56.048 -0.361 0.000 1.202 548 H CB 2.537 32.021 29.762 -0.464 0.000 1.524 548 H HN 0.341 nan 8.280 nan 0.000 0.506 549 P HA -0.074 nan 4.420 nan 0.000 0.220 549 P C 0.312 177.361 177.300 -0.418 0.000 1.148 549 P CA 1.257 63.755 63.100 -1.004 0.000 0.803 549 P CB 0.754 31.600 31.700 -1.423 0.000 0.782 550 K N -2.226 118.051 120.400 -0.205 0.000 2.436 550 K HA 0.167 4.489 4.320 0.004 0.000 0.198 550 K C 0.129 176.637 176.600 -0.154 0.000 1.174 550 K CA 0.000 56.154 56.287 -0.222 0.000 0.951 550 K CB 0.335 32.619 32.500 -0.360 0.000 1.040 550 K HN -0.002 nan 8.250 nan 0.000 0.536 551 F N 2.565 122.406 119.950 -0.182 0.000 2.368 551 F HA 0.124 4.653 4.527 0.004 0.000 0.362 551 F C 1.115 176.623 175.800 -0.487 0.000 1.137 551 F CA -1.747 55.892 58.000 -0.602 0.000 1.161 551 F CB 0.695 38.883 39.000 -1.353 0.000 1.265 551 F HN 0.011 nan 8.300 nan 0.000 0.530 552 D N 3.494 123.862 120.400 -0.054 0.000 2.310 552 D HA -0.173 4.469 4.640 0.004 0.000 0.212 552 D C 1.889 178.243 176.300 0.090 0.000 0.965 552 D CA 1.031 55.055 54.000 0.040 0.000 0.879 552 D CB 0.014 40.875 40.800 0.101 0.000 0.921 552 D HN 0.625 nan 8.370 nan 0.000 0.510 553 W N -0.860 120.546 121.300 0.175 0.000 2.800 553 W HA 0.035 4.697 4.660 0.004 0.000 0.249 553 W C 1.112 177.698 176.519 0.112 0.000 1.294 553 W CA -0.539 56.865 57.345 0.098 0.000 1.402 553 W CB -1.147 28.322 29.460 0.014 0.000 1.126 553 W HN -0.090 nan 8.180 nan 0.000 0.652 554 F N 3.931 123.745 119.950 -0.228 0.000 2.134 554 F HA -0.214 4.316 4.527 0.004 0.000 0.299 554 F C 2.699 178.556 175.800 0.095 0.000 1.097 554 F CA 2.954 60.898 58.000 -0.095 0.000 1.264 554 F CB -0.281 38.573 39.000 -0.244 0.000 1.001 554 F HN -0.129 nan 8.300 nan 0.000 0.479 555 K N -0.516 120.067 120.400 0.305 0.000 2.152 555 K HA -0.196 4.127 4.320 0.004 0.000 0.206 555 K C 1.182 177.874 176.600 0.153 0.000 1.048 555 K CA 1.949 58.376 56.287 0.234 0.000 0.933 555 K CB -0.694 31.912 32.500 0.176 0.000 0.721 555 K HN 0.214 nan 8.250 nan 0.000 0.447 556 D N 1.113 121.602 120.400 0.149 0.000 2.378 556 D HA -0.020 4.622 4.640 0.004 0.000 0.227 556 D C 1.595 177.937 176.300 0.071 0.000 1.012 556 D CA 0.517 54.585 54.000 0.113 0.000 0.905 556 D CB 0.118 40.995 40.800 0.129 0.000 0.895 556 D HN 0.307 nan 8.370 nan 0.000 0.532 557 L N -0.135 121.103 121.223 0.025 0.000 2.478 557 L HA 0.035 4.377 4.340 0.004 0.000 0.223 557 L C 1.588 178.474 176.870 0.027 0.000 1.140 557 L CA 0.468 55.282 54.840 -0.043 0.000 0.842 557 L CB -0.246 41.665 42.059 -0.247 0.000 0.953 557 L HN 0.096 nan 8.230 nan 0.000 0.452 558 G N 0.636 109.476 108.800 0.067 0.000 2.160 558 G HA2 -0.281 3.682 3.960 0.004 0.000 0.251 558 G HA3 -0.281 3.682 3.960 0.004 0.000 0.251 558 G C 0.134 175.117 174.900 0.137 0.000 1.008 558 G CA -0.000 45.167 45.100 0.112 0.000 0.724 558 G HN 0.247 nan 8.290 nan 0.000 0.514 559 L N -0.439 120.823 121.223 0.065 0.000 2.399 559 L HA 0.778 5.120 4.340 0.004 0.000 0.266 559 L C 0.698 177.494 176.870 -0.123 0.000 1.114 559 L CA -0.366 54.455 54.840 -0.033 0.000 0.804 559 L CB 1.452 43.456 42.059 -0.091 0.000 1.146 559 L HN 0.496 nan 8.230 nan 0.000 0.451 560 K N 0.591 120.775 120.400 -0.360 0.000 2.615 560 K HA 0.477 4.800 4.320 0.004 0.000 0.291 560 K C -2.059 174.570 176.600 0.048 0.000 1.017 560 K CA -1.070 55.117 56.287 -0.165 0.000 0.882 560 K CB 2.116 34.438 32.500 -0.296 0.000 1.522 560 K HN 0.596 nan 8.250 nan 0.000 0.412 561 W N 1.825 123.127 121.300 0.003 0.000 3.137 561 W HA 0.358 5.021 4.660 0.004 0.000 0.324 561 W C -1.334 175.276 176.519 0.152 0.000 1.253 561 W CA -0.850 56.573 57.345 0.130 0.000 1.183 561 W CB 1.700 31.130 29.460 -0.050 0.000 1.424 561 W HN 0.700 nan 8.180 nan 0.000 0.566 562 Y N 0.503 120.674 120.300 -0.215 0.000 2.304 562 Y HA 0.535 5.088 4.550 0.004 0.000 0.327 562 Y C 1.016 177.094 175.900 0.297 0.000 1.209 562 Y CA 0.153 58.220 58.100 -0.056 0.000 1.299 562 Y CB 0.334 38.623 38.460 -0.286 0.000 1.249 562 Y HN 0.436 nan 8.280 nan 0.000 0.519 563 G N 1.907 110.912 108.800 0.342 0.000 2.511 563 G HA2 -0.036 3.926 3.960 0.004 0.000 0.217 563 G HA3 -0.036 3.926 3.960 0.004 0.000 0.217 563 G C -0.200 175.026 174.900 0.544 0.000 1.133 563 G CA 0.025 45.396 45.100 0.452 0.000 0.792 563 G HN 0.552 nan 8.290 nan 0.000 0.539 564 L N 2.675 124.175 121.223 0.461 0.000 2.264 564 L HA 0.463 4.806 4.340 0.004 0.000 0.287 564 L C -2.279 174.758 176.870 0.280 0.000 1.039 564 L CA -2.626 52.404 54.840 0.317 0.000 0.829 564 L CB 1.521 43.700 42.059 0.201 0.000 1.211 564 L HN -0.166 nan 8.230 nan 0.000 0.427 565 P HA 0.324 nan 4.420 nan 0.000 0.287 565 P C -1.333 175.888 177.300 -0.131 0.000 1.307 565 P CA -0.351 62.635 63.100 -0.190 0.000 0.777 565 P CB 1.445 32.618 31.700 -0.879 0.000 0.883 566 A N 4.492 127.234 122.820 -0.130 0.000 2.815 566 A HA 0.341 4.663 4.320 0.004 0.000 0.318 566 A C -0.200 177.148 177.584 -0.392 0.000 1.186 566 A CA -0.635 51.251 52.037 -0.251 0.000 0.754 566 A CB 0.478 19.349 19.000 -0.215 0.000 1.151 566 A HN 0.300 nan 8.150 nan 0.000 0.452 567 V N 2.638 122.178 119.914 -0.625 0.000 2.509 567 V HA 0.103 4.226 4.120 0.004 0.000 0.297 567 V C 1.305 176.958 176.094 -0.736 0.000 1.014 567 V CA 1.607 63.477 62.300 -0.715 0.000 1.127 567 V CB 0.806 32.031 31.823 -0.998 0.000 0.925 567 V HN 1.062 nan 8.190 nan 0.000 0.480 568 S N 1.833 117.298 115.700 -0.391 0.000 2.780 568 S HA 0.084 4.557 4.470 0.004 0.000 0.248 568 S C 0.746 175.275 174.600 -0.119 0.000 1.036 568 S CA -0.061 57.993 58.200 -0.243 0.000 1.061 568 S CB -0.066 63.031 63.200 -0.172 0.000 1.037 568 S HN 0.830 nan 8.310 nan 0.000 0.584 569 N N 0.999 119.628 118.700 -0.119 0.000 2.204 569 N HA 0.308 5.050 4.740 0.004 0.000 0.219 569 N C -0.029 175.492 175.510 0.018 0.000 1.151 569 N CA -0.345 52.673 53.050 -0.053 0.000 0.867 569 N CB -0.231 38.204 38.487 -0.086 0.000 1.043 569 N HN 0.369 nan 8.380 nan 0.000 0.516 570 M N 0.408 120.046 119.600 0.064 0.000 2.371 570 M HA 0.364 4.847 4.480 0.004 0.000 0.301 570 M C -0.439 175.990 176.300 0.215 0.000 1.173 570 M CA -0.887 54.516 55.300 0.171 0.000 1.020 570 M CB 1.868 34.614 32.600 0.243 0.000 1.490 570 M HN 0.040 nan 8.290 nan 0.000 0.485 571 L N 2.161 123.511 121.223 0.211 0.000 2.322 571 L HA 0.551 4.893 4.340 0.004 0.000 0.281 571 L C -1.470 175.516 176.870 0.193 0.000 1.014 571 L CA -0.963 53.987 54.840 0.182 0.000 0.815 571 L CB 1.359 43.476 42.059 0.096 0.000 1.247 571 L HN 0.578 nan 8.230 nan 0.000 0.421 572 L N 4.935 126.270 121.223 0.186 0.000 2.265 572 L HA 0.446 4.788 4.340 0.004 0.000 0.289 572 L C -0.443 176.449 176.870 0.037 0.000 1.033 572 L CA 0.214 55.050 54.840 -0.007 0.000 0.814 572 L CB 1.277 43.320 42.059 -0.026 0.000 1.203 572 L HN 0.718 nan 8.230 nan 0.000 0.423 573 E N 5.899 126.043 120.200 -0.094 0.000 2.133 573 E HA 0.502 4.855 4.350 0.004 0.000 0.274 573 E C -1.418 175.101 176.600 -0.135 0.000 0.930 573 E CA -0.493 55.866 56.400 -0.068 0.000 0.770 573 E CB 0.946 30.600 29.700 -0.077 0.000 1.104 573 E HN 0.732 nan 8.360 nan 0.000 0.403 574 I N 3.899 124.394 120.570 -0.125 0.000 2.468 574 I HA 0.303 4.476 4.170 0.004 0.000 0.285 574 I C 0.611 176.462 176.117 -0.442 0.000 1.039 574 I CA -0.669 60.412 61.300 -0.364 0.000 1.074 574 I CB 1.947 39.724 38.000 -0.371 0.000 1.228 574 I HN 0.892 nan 8.210 nan 0.000 0.436 575 G N 4.236 112.742 108.800 -0.491 0.000 2.341 575 G HA2 -0.125 3.837 3.960 0.004 0.000 0.292 575 G HA3 -0.125 3.837 3.960 0.004 0.000 0.292 575 G C 1.032 175.951 174.900 0.032 0.000 1.021 575 G CA 0.746 45.756 45.100 -0.149 0.000 0.905 575 G HN 1.523 nan 8.290 nan 0.000 0.508 576 G N -1.974 106.811 108.800 -0.025 0.000 2.225 576 G HA2 -0.254 3.709 3.960 0.004 0.000 0.254 576 G HA3 -0.254 3.709 3.960 0.004 0.000 0.254 576 G C 0.551 175.415 174.900 -0.060 0.000 0.988 576 G CA 0.552 45.653 45.100 0.001 0.000 0.625 576 G HN 1.323 nan 8.290 nan 0.000 0.527 577 L N 0.850 121.986 121.223 -0.145 0.000 2.395 577 L HA 0.542 4.884 4.340 0.004 0.000 0.269 577 L C 0.320 176.989 176.870 -0.333 0.000 1.133 577 L CA -0.363 54.290 54.840 -0.312 0.000 0.812 577 L CB 0.998 42.770 42.059 -0.479 0.000 1.125 577 L HN 0.185 nan 8.230 nan 0.000 0.452 578 E N 2.804 122.744 120.200 -0.433 0.000 2.155 578 E HA 0.326 4.679 4.350 0.004 0.000 0.264 578 E C -1.440 174.893 176.600 -0.446 0.000 0.886 578 E CA -0.349 55.869 56.400 -0.303 0.000 0.752 578 E CB 1.362 30.970 29.700 -0.154 0.000 1.133 578 E HN 0.281 nan 8.360 nan 0.000 0.414 579 F N 2.026 121.947 119.950 -0.048 0.000 2.309 579 F HA 0.088 4.618 4.527 0.004 0.000 0.366 579 F C 1.521 177.351 175.800 0.051 0.000 1.104 579 F CA -0.491 57.503 58.000 -0.011 0.000 1.179 579 F CB 0.982 39.958 39.000 -0.039 0.000 1.437 579 F HN 0.409 nan 8.300 nan 0.000 0.528 580 S N 1.116 116.915 115.700 0.164 0.000 2.515 580 S HA 0.233 4.705 4.470 0.004 0.000 0.231 580 S C 0.790 175.509 174.600 0.198 0.000 0.987 580 S CA 0.260 58.551 58.200 0.151 0.000 0.936 580 S CB 0.026 63.289 63.200 0.105 0.000 0.766 580 S HN 0.479 nan 8.310 nan 0.000 0.528 581 A N 0.960 123.949 122.820 0.281 0.000 2.466 581 A HA 0.582 4.904 4.320 0.004 0.000 0.291 581 A C -0.108 177.709 177.584 0.387 0.000 1.234 581 A CA -0.652 51.587 52.037 0.335 0.000 0.752 581 A CB 0.197 19.432 19.000 0.391 0.000 1.153 581 A HN 0.975 nan 8.150 nan 0.000 0.458 582 C N 0.789 120.265 119.300 0.292 0.000 3.327 582 C HA 0.470 4.932 4.460 0.004 0.000 0.192 582 C C -2.628 172.494 174.990 0.219 0.000 1.603 582 C CA -1.883 57.282 59.018 0.245 0.000 1.222 582 C CB -0.288 27.633 27.740 0.302 0.000 1.981 582 C HN 0.573 nan 8.230 nan 0.000 0.563 583 P HA 0.217 nan 4.420 nan 0.000 0.262 583 P C -0.568 176.758 177.300 0.042 0.000 1.182 583 P CA 1.153 64.213 63.100 -0.067 0.000 0.761 583 P CB 0.335 31.974 31.700 -0.100 0.000 0.795 584 F N 0.145 120.046 119.950 -0.083 0.000 2.603 584 F HA 0.791 5.320 4.527 0.004 0.000 0.317 584 F C -0.723 175.010 175.800 -0.112 0.000 1.066 584 F CA -1.307 56.656 58.000 -0.062 0.000 0.941 584 F CB 1.593 40.429 39.000 -0.273 0.000 1.291 584 F HN 0.404 nan 8.300 nan 0.000 0.472 585 S N -0.033 115.801 115.700 0.222 0.000 2.550 585 S HA 0.898 5.371 4.470 0.004 0.000 0.270 585 S C -0.718 173.872 174.600 -0.018 0.000 1.145 585 S CA -0.172 58.079 58.200 0.085 0.000 0.852 585 S CB 1.423 64.733 63.200 0.183 0.000 1.119 585 S HN 1.453 nan 8.310 nan 0.000 0.465 586 G N 0.212 108.947 108.800 -0.108 0.000 3.088 586 G HA2 0.742 4.704 3.960 0.004 0.000 0.197 586 G HA3 0.742 4.704 3.960 0.004 0.000 0.197 586 G C -1.242 173.694 174.900 0.061 0.000 1.611 586 G CA -0.135 44.829 45.100 -0.228 0.000 0.771 586 G HN 1.253 nan 8.290 nan 0.000 0.789 587 W N -1.733 119.561 121.300 -0.010 0.000 3.146 587 W HA 0.749 5.411 4.660 0.004 0.000 0.319 587 W C -1.722 174.789 176.519 -0.015 0.000 1.258 587 W CA -2.171 55.184 57.345 0.017 0.000 1.189 587 W CB 0.301 29.817 29.460 0.093 0.000 1.412 587 W HN 0.417 nan 8.180 nan 0.000 0.567 588 Y N 2.724 123.206 120.300 0.304 0.000 2.397 588 Y HA 0.291 4.844 4.550 0.004 0.000 0.335 588 Y C 0.989 176.937 175.900 0.081 0.000 1.213 588 Y CA -0.474 57.682 58.100 0.094 0.000 1.391 588 Y CB 1.161 39.575 38.460 -0.076 0.000 1.293 588 Y HN 0.440 nan 8.280 nan 0.000 0.557 589 M N 2.373 122.109 119.600 0.226 0.000 2.264 589 M HA 0.333 4.816 4.480 0.004 0.000 0.352 589 M C 1.143 177.439 176.300 -0.006 0.000 1.173 589 M CA -0.010 55.356 55.300 0.111 0.000 1.075 589 M CB 1.289 33.930 32.600 0.068 0.000 1.621 589 M HN 0.880 nan 8.290 nan 0.000 0.457 590 G N 1.473 110.231 108.800 -0.070 0.000 2.513 590 G HA2 -0.310 3.652 3.960 0.004 0.000 0.219 590 G HA3 -0.310 3.652 3.960 0.004 0.000 0.219 590 G C 1.145 175.900 174.900 -0.241 0.000 1.160 590 G CA 1.788 46.770 45.100 -0.196 0.000 0.767 590 G HN 0.893 nan 8.290 nan 0.000 0.571 591 T N -0.717 113.735 114.554 -0.171 0.000 2.849 591 T HA -0.060 4.292 4.350 0.004 0.000 0.270 591 T C 1.926 176.468 174.700 -0.263 0.000 1.066 591 T CA 1.638 63.595 62.100 -0.238 0.000 1.130 591 T CB -0.308 68.391 68.868 -0.282 0.000 0.864 591 T HN 0.541 nan 8.240 nan 0.000 0.481 592 E N 0.885 120.950 120.200 -0.225 0.000 2.118 592 E HA -0.068 4.284 4.350 0.004 0.000 0.195 592 E C 2.048 178.382 176.600 -0.444 0.000 0.992 592 E CA 1.439 57.714 56.400 -0.209 0.000 0.804 592 E CB -0.308 29.407 29.700 0.026 0.000 0.741 592 E HN 0.619 nan 8.360 nan 0.000 0.458 593 I N -0.018 120.129 120.570 -0.705 0.000 2.364 593 I HA -0.033 4.140 4.170 0.004 0.000 0.241 593 I C 2.591 178.145 176.117 -0.939 0.000 1.082 593 I CA 0.835 61.446 61.300 -1.149 0.000 1.401 593 I CB -0.475 36.692 38.000 -1.388 0.000 1.126 593 I HN 0.086 nan 8.210 nan 0.000 0.429 594 G N 0.654 109.110 108.800 -0.574 0.000 2.408 594 G HA2 -0.120 3.842 3.960 0.004 0.000 0.217 594 G HA3 -0.120 3.842 3.960 0.004 0.000 0.217 594 G C 1.600 176.424 174.900 -0.126 0.000 1.150 594 G CA 0.959 45.909 45.100 -0.249 0.000 0.776 594 G HN 0.207 nan 8.290 nan 0.000 0.542 595 V N 0.289 120.089 119.914 -0.192 0.000 2.391 595 V HA 0.056 4.178 4.120 0.004 0.000 0.237 595 V C 2.821 178.844 176.094 -0.118 0.000 1.046 595 V CA 1.023 63.243 62.300 -0.134 0.000 1.053 595 V CB -0.319 31.397 31.823 -0.178 0.000 0.704 595 V HN 0.123 nan 8.190 nan 0.000 0.475 596 R N 1.005 121.403 120.500 -0.171 0.000 2.055 596 R HA 0.002 4.344 4.340 0.004 0.000 0.228 596 R C 2.042 178.288 176.300 -0.090 0.000 1.143 596 R CA 1.307 57.332 56.100 -0.125 0.000 0.945 596 R CB -1.330 28.887 30.300 -0.138 0.000 0.841 596 R HN 0.476 nan 8.270 nan 0.000 0.429 597 N N 0.483 119.044 118.700 -0.232 0.000 2.166 597 N HA -0.136 4.606 4.740 0.004 0.000 0.186 597 N C 1.886 177.444 175.510 0.081 0.000 1.019 597 N CA 1.258 54.184 53.050 -0.206 0.000 0.856 597 N CB -0.299 37.684 38.487 -0.841 0.000 0.993 597 N HN 0.444 nan 8.380 nan 0.000 0.426 598 Y N -0.899 119.336 120.300 -0.110 0.000 2.436 598 Y HA 0.081 4.633 4.550 0.004 0.000 0.288 598 Y C 1.796 177.750 175.900 0.088 0.000 1.112 598 Y CA 0.060 58.176 58.100 0.028 0.000 1.220 598 Y CB 0.401 38.853 38.460 -0.014 0.000 1.073 598 Y HN 0.056 nan 8.280 nan 0.000 0.552 599 C N -0.741 118.674 119.300 0.192 0.000 3.065 599 C HA 0.157 4.620 4.460 0.004 0.000 0.285 599 C C 0.275 175.312 174.990 0.078 0.000 1.257 599 C CA -0.660 58.433 59.018 0.125 0.000 1.691 599 C CB -0.698 27.091 27.740 0.081 0.000 2.089 599 C HN 0.233 nan 8.230 nan 0.000 0.630 600 D N 1.532 121.971 120.400 0.066 0.000 2.472 600 D HA 0.000 4.643 4.640 0.004 0.000 0.237 600 D C 0.864 177.202 176.300 0.064 0.000 1.141 600 D CA 0.546 54.572 54.000 0.043 0.000 0.875 600 D CB 0.333 41.157 40.800 0.040 0.000 1.192 600 D HN 0.377 nan 8.370 nan 0.000 0.450 601 N N -0.044 118.682 118.700 0.044 0.000 2.223 601 N HA -0.160 4.582 4.740 0.004 0.000 0.185 601 N C 1.175 176.713 175.510 0.048 0.000 1.016 601 N CA 0.847 53.925 53.050 0.048 0.000 0.863 601 N CB 0.110 38.619 38.487 0.035 0.000 0.983 601 N HN 0.295 nan 8.380 nan 0.000 0.429 602 S N -0.263 115.464 115.700 0.045 0.000 2.671 602 S HA 0.250 4.722 4.470 0.004 0.000 0.220 602 S C 0.887 175.518 174.600 0.051 0.000 0.951 602 S CA -0.278 57.947 58.200 0.041 0.000 0.932 602 S CB 0.345 63.569 63.200 0.039 0.000 0.777 602 S HN 0.097 nan 8.310 nan 0.000 0.508 603 R N 0.163 120.711 120.500 0.079 0.000 2.769 603 R HA 0.396 4.738 4.340 0.004 0.000 0.117 603 R C 0.701 177.056 176.300 0.093 0.000 1.152 603 R CA -0.480 55.693 56.100 0.122 0.000 0.887 603 R CB -1.046 29.385 30.300 0.218 0.000 1.099 603 R HN 0.290 nan 8.270 nan 0.000 0.398 604 Y N 1.656 122.069 120.300 0.189 0.000 2.509 604 Y HA 0.017 4.569 4.550 0.004 0.000 0.293 604 Y C 0.597 176.564 175.900 0.111 0.000 1.133 604 Y CA 0.993 59.196 58.100 0.172 0.000 1.283 604 Y CB -0.335 38.283 38.460 0.265 0.000 1.001 604 Y HN 0.545 nan 8.280 nan 0.000 0.555 605 N N 1.054 119.890 118.700 0.226 0.000 2.669 605 N HA -0.222 4.521 4.740 0.004 0.000 0.266 605 N C 0.509 176.105 175.510 0.142 0.000 1.024 605 N CA 0.326 53.465 53.050 0.150 0.000 0.766 605 N CB -0.923 37.622 38.487 0.096 0.000 0.898 605 N HN 0.624 nan 8.380 nan 0.000 0.548 606 I N -2.228 118.435 120.570 0.154 0.000 3.883 606 I HA 0.072 4.244 4.170 0.004 0.000 0.326 606 I C 1.653 177.846 176.117 0.126 0.000 1.283 606 I CA -0.392 60.973 61.300 0.109 0.000 1.161 606 I CB -0.013 38.014 38.000 0.045 0.000 1.012 606 I HN 0.244 nan 8.210 nan 0.000 0.421 607 L N 1.250 122.568 121.223 0.159 0.000 2.013 607 L HA -0.209 4.133 4.340 0.004 0.000 0.212 607 L C 2.668 179.716 176.870 0.297 0.000 1.073 607 L CA 1.913 56.880 54.840 0.211 0.000 0.753 607 L CB -0.522 41.638 42.059 0.167 0.000 0.890 607 L HN 0.387 nan 8.230 nan 0.000 0.432 608 E N -0.405 119.952 120.200 0.261 0.000 2.051 608 E HA -0.294 4.058 4.350 0.004 0.000 0.192 608 E C 2.076 178.695 176.600 0.033 0.000 0.991 608 E CA 1.456 57.960 56.400 0.173 0.000 0.799 608 E CB -0.069 29.688 29.700 0.096 0.000 0.748 608 E HN 0.465 nan 8.360 nan 0.000 0.449 609 E N 0.555 120.766 120.200 0.018 0.000 2.077 609 E HA -0.177 4.176 4.350 0.004 0.000 0.193 609 E C 2.111 178.665 176.600 -0.077 0.000 0.989 609 E CA 1.115 57.484 56.400 -0.052 0.000 0.800 609 E CB 0.198 29.872 29.700 -0.042 0.000 0.746 609 E HN 0.036 nan 8.360 nan 0.000 0.452 610 V N 1.026 120.953 119.914 0.021 0.000 2.358 610 V HA -0.211 3.911 4.120 0.004 0.000 0.246 610 V C 2.417 178.549 176.094 0.063 0.000 1.047 610 V CA 1.680 64.037 62.300 0.094 0.000 1.035 610 V CB -0.612 31.352 31.823 0.236 0.000 0.658 610 V HN 0.426 nan 8.190 nan 0.000 0.452 611 A N -0.246 122.638 122.820 0.106 0.000 1.930 611 A HA -0.204 4.119 4.320 0.004 0.000 0.217 611 A C 2.276 179.786 177.584 -0.123 0.000 1.175 611 A CA 1.761 53.853 52.037 0.092 0.000 0.627 611 A CB -0.361 18.803 19.000 0.274 0.000 0.815 611 A HN 0.544 nan 8.150 nan 0.000 0.443 612 K N -0.109 120.172 120.400 -0.198 0.000 2.002 612 K HA -0.122 4.200 4.320 0.004 0.000 0.209 612 K C 1.952 178.331 176.600 -0.368 0.000 1.048 612 K CA 1.429 57.554 56.287 -0.270 0.000 0.930 612 K CB -0.138 32.215 32.500 -0.245 0.000 0.714 612 K HN 0.168 nan 8.250 nan 0.000 0.438 613 K N 0.609 120.688 120.400 -0.535 0.000 2.152 613 K HA -0.102 4.221 4.320 0.004 0.000 0.206 613 K C 1.887 177.935 176.600 -0.920 0.000 1.048 613 K CA 1.440 57.120 56.287 -1.011 0.000 0.933 613 K CB -0.167 31.222 32.500 -1.852 0.000 0.721 613 K HN 0.284 nan 8.250 nan 0.000 0.447 614 M N 0.252 119.550 119.600 -0.504 0.000 2.595 614 M HA -0.064 4.418 4.480 0.004 0.000 0.248 614 M C -0.378 175.809 176.300 -0.189 0.000 1.119 614 M CA 0.236 55.380 55.300 -0.260 0.000 1.079 614 M CB -0.288 32.282 32.600 -0.050 0.000 1.472 614 M HN 0.073 nan 8.290 nan 0.000 0.501 615 D N 1.692 121.953 120.400 -0.232 0.000 2.735 615 D HA -0.162 4.480 4.640 0.004 0.000 0.235 615 D C -0.974 175.261 176.300 -0.108 0.000 1.175 615 D CA 0.369 54.263 54.000 -0.176 0.000 0.683 615 D CB -0.668 40.037 40.800 -0.158 0.000 1.008 615 D HN 0.293 nan 8.370 nan 0.000 0.416 616 L N 0.267 121.432 121.223 -0.096 0.000 2.399 616 L HA 0.370 4.712 4.340 0.004 0.000 0.265 616 L C 0.939 177.747 176.870 -0.103 0.000 1.089 616 L CA -0.872 53.950 54.840 -0.030 0.000 0.802 616 L CB 0.685 42.795 42.059 0.084 0.000 1.180 616 L HN 0.099 nan 8.230 nan 0.000 0.454 617 D N 2.005 122.379 120.400 -0.044 0.000 2.359 617 D HA 0.135 4.777 4.640 0.004 0.000 0.250 617 D C 0.251 176.441 176.300 -0.183 0.000 1.264 617 D CA 0.202 54.153 54.000 -0.082 0.000 0.911 617 D CB 0.733 41.531 40.800 -0.004 0.000 1.056 617 D HN 0.343 nan 8.370 nan 0.000 0.499 618 M N 2.890 122.235 119.600 -0.426 0.000 2.551 618 M HA 0.187 4.670 4.480 0.004 0.000 0.252 618 M C 1.515 177.591 176.300 -0.372 0.000 1.219 618 M CA -0.143 54.641 55.300 -0.860 0.000 0.978 618 M CB 0.506 32.400 32.600 -1.176 0.000 1.533 618 M HN 0.145 nan 8.290 nan 0.000 0.474 619 R N 1.731 122.139 120.500 -0.154 0.000 2.200 619 R HA 0.039 4.382 4.340 0.004 0.000 0.208 619 R C 0.075 176.395 176.300 0.033 0.000 1.033 619 R CA 0.778 56.844 56.100 -0.056 0.000 1.000 619 R CB 0.196 30.471 30.300 -0.042 0.000 0.906 619 R HN 0.336 nan 8.270 nan 0.000 0.462 620 K N -1.031 119.433 120.400 0.106 0.000 2.543 620 K HA 0.182 4.504 4.320 0.004 0.000 0.255 620 K C 0.304 177.064 176.600 0.267 0.000 0.934 620 K CA -0.452 55.927 56.287 0.154 0.000 0.810 620 K CB 1.698 34.255 32.500 0.094 0.000 1.315 620 K HN -0.149 nan 8.250 nan 0.000 0.433 621 T N -1.529 113.163 114.554 0.230 0.000 2.849 621 T HA -0.224 4.129 4.350 0.004 0.000 0.270 621 T C 1.726 176.476 174.700 0.083 0.000 1.066 621 T CA 1.791 63.982 62.100 0.152 0.000 1.130 621 T CB -0.600 68.294 68.868 0.045 0.000 0.864 621 T HN 0.656 nan 8.240 nan 0.000 0.481 622 S N 1.999 117.752 115.700 0.088 0.000 2.537 622 S HA -0.077 4.396 4.470 0.004 0.000 0.240 622 S C 2.072 176.718 174.600 0.077 0.000 0.981 622 S CA 0.823 59.060 58.200 0.061 0.000 0.948 622 S CB -0.862 62.369 63.200 0.051 0.000 0.759 622 S HN 0.812 nan 8.310 nan 0.000 0.531 623 S N 1.551 117.331 115.700 0.135 0.000 2.527 623 S HA 0.262 4.734 4.470 0.004 0.000 0.222 623 S C 0.903 175.581 174.600 0.131 0.000 0.985 623 S CA 0.082 58.368 58.200 0.144 0.000 0.921 623 S CB -0.900 62.420 63.200 0.200 0.000 0.772 623 S HN 0.583 nan 8.310 nan 0.000 0.529 624 L N 1.071 122.339 121.223 0.074 0.000 3.717 624 L HA -0.169 4.173 4.340 0.004 0.000 0.411 624 L C 1.590 178.467 176.870 0.011 0.000 1.233 624 L CA 0.636 55.461 54.840 -0.025 0.000 0.917 624 L CB -2.428 39.630 42.059 -0.002 0.000 1.902 624 L HN 0.736 nan 8.230 nan 0.000 0.894 625 W N -0.047 121.269 121.300 0.027 0.000 2.363 625 W HA -0.132 4.530 4.660 0.004 0.000 0.296 625 W C 1.714 178.258 176.519 0.041 0.000 1.212 625 W CA 1.300 58.663 57.345 0.031 0.000 1.260 625 W CB -0.683 28.787 29.460 0.017 0.000 1.131 625 W HN 0.271 nan 8.180 nan 0.000 0.530 626 K N 0.998 120.930 120.400 -0.781 0.000 2.057 626 K HA -0.160 4.162 4.320 0.004 0.000 0.207 626 K C 1.505 177.967 176.600 -0.230 0.000 1.049 626 K CA 2.319 58.194 56.287 -0.687 0.000 0.931 626 K CB -0.307 31.626 32.500 -0.945 0.000 0.714 626 K HN 0.052 nan 8.250 nan 0.000 0.440 627 D N 0.573 120.864 120.400 -0.183 0.000 2.117 627 D HA -0.133 4.509 4.640 0.004 0.000 0.198 627 D C 1.983 178.294 176.300 0.018 0.000 0.982 627 D CA 0.980 54.937 54.000 -0.070 0.000 0.828 627 D CB 0.016 40.779 40.800 -0.062 0.000 0.967 627 D HN 0.184 nan 8.370 nan 0.000 0.464 628 Q N 0.161 119.999 119.800 0.063 0.000 2.046 628 Q HA -0.076 4.266 4.340 0.004 0.000 0.200 628 Q C 2.316 178.421 176.000 0.175 0.000 0.975 628 Q CA 1.300 57.180 55.803 0.128 0.000 0.836 628 Q CB -0.186 28.648 28.738 0.159 0.000 0.896 628 Q HN 0.301 nan 8.270 nan 0.000 0.428 629 A N 0.949 123.888 122.820 0.198 0.000 1.933 629 A HA -0.183 4.139 4.320 0.004 0.000 0.218 629 A C 2.057 179.771 177.584 0.218 0.000 1.175 629 A CA 1.103 53.290 52.037 0.251 0.000 0.628 629 A CB -0.622 18.547 19.000 0.283 0.000 0.814 629 A HN 0.332 nan 8.150 nan 0.000 0.444 630 L N 0.002 121.303 121.223 0.131 0.000 2.012 630 L HA -0.139 4.203 4.340 0.004 0.000 0.210 630 L C 2.418 179.351 176.870 0.105 0.000 1.073 630 L CA 1.989 56.886 54.840 0.095 0.000 0.748 630 L CB -0.531 41.538 42.059 0.016 0.000 0.891 630 L HN 0.170 nan 8.230 nan 0.000 0.431 631 V N -0.261 119.716 119.914 0.106 0.000 2.343 631 V HA -0.242 3.880 4.120 0.004 0.000 0.247 631 V C 2.640 178.819 176.094 0.141 0.000 1.051 631 V CA 1.809 64.174 62.300 0.109 0.000 1.036 631 V CB -0.723 31.165 31.823 0.108 0.000 0.654 631 V HN 0.457 nan 8.190 nan 0.000 0.451 632 E N -0.001 120.327 120.200 0.214 0.000 2.077 632 E HA -0.163 4.189 4.350 0.004 0.000 0.193 632 E C 2.163 178.908 176.600 0.241 0.000 0.989 632 E CA 1.327 57.907 56.400 0.300 0.000 0.800 632 E CB -0.340 29.622 29.700 0.437 0.000 0.746 632 E HN 0.578 nan 8.360 nan 0.000 0.452 633 I N 1.646 122.378 120.570 0.269 0.000 2.226 633 I HA -0.265 3.907 4.170 0.004 0.000 0.245 633 I C 2.088 178.265 176.117 0.100 0.000 1.100 633 I CA 0.902 62.361 61.300 0.265 0.000 1.374 633 I CB -0.282 37.939 38.000 0.367 0.000 1.057 633 I HN 0.078 nan 8.210 nan 0.000 0.413 634 N N 0.711 119.454 118.700 0.072 0.000 2.331 634 N HA -0.053 4.689 4.740 0.004 0.000 0.180 634 N C 1.964 177.461 175.510 -0.023 0.000 1.019 634 N CA 1.134 54.188 53.050 0.008 0.000 0.881 634 N CB 0.102 38.598 38.487 0.014 0.000 0.972 634 N HN 0.374 nan 8.380 nan 0.000 0.435 635 I N 1.208 121.756 120.570 -0.036 0.000 2.315 635 I HA -0.197 3.975 4.170 0.004 0.000 0.248 635 I C 2.404 178.393 176.117 -0.212 0.000 1.117 635 I CA 0.572 61.797 61.300 -0.126 0.000 1.404 635 I CB -0.172 37.719 38.000 -0.182 0.000 1.071 635 I HN 0.043 nan 8.210 nan 0.000 0.419 636 A N 0.384 123.037 122.820 -0.277 0.000 1.902 636 A HA -0.151 4.172 4.320 0.004 0.000 0.217 636 A C 2.408 179.936 177.584 -0.092 0.000 1.181 636 A CA 1.643 53.475 52.037 -0.342 0.000 0.623 636 A CB -0.921 17.599 19.000 -0.800 0.000 0.818 636 A HN 0.227 nan 8.150 nan 0.000 0.443 637 V N 0.165 120.050 119.914 -0.049 0.000 2.261 637 V HA -0.278 3.845 4.120 0.004 0.000 0.246 637 V C 2.598 178.701 176.094 0.014 0.000 1.047 637 V CA 2.088 64.391 62.300 0.005 0.000 1.015 637 V CB -0.831 30.912 31.823 -0.133 0.000 0.642 637 V HN 0.570 nan 8.190 nan 0.000 0.446 638 L N -1.316 119.885 121.223 -0.037 0.000 2.017 638 L HA -0.220 4.122 4.340 0.004 0.000 0.208 638 L C 2.526 179.435 176.870 0.065 0.000 1.073 638 L CA 2.129 56.963 54.840 -0.010 0.000 0.745 638 L CB -0.791 41.258 42.059 -0.018 0.000 0.894 638 L HN 0.410 nan 8.230 nan 0.000 0.432 639 Y N 0.622 120.871 120.300 -0.085 0.000 2.165 639 Y HA -0.279 4.273 4.550 0.004 0.000 0.286 639 Y C 2.727 178.608 175.900 -0.032 0.000 1.155 639 Y CA 1.729 59.770 58.100 -0.097 0.000 1.164 639 Y CB -0.261 38.074 38.460 -0.209 0.000 0.978 639 Y HN 0.078 nan 8.280 nan 0.000 0.513 640 S N 0.000 115.665 115.700 -0.058 0.000 2.355 640 S HA -0.139 4.333 4.470 0.004 0.000 0.222 640 S C 1.770 176.337 174.600 -0.054 0.000 1.031 640 S CA 1.359 59.496 58.200 -0.104 0.000 0.993 640 S CB -0.712 62.529 63.200 0.070 0.000 0.859 640 S HN 0.424 nan 8.310 nan 0.000 0.453 641 F N 2.077 121.959 119.950 -0.114 0.000 2.102 641 F HA -0.111 4.418 4.527 0.004 0.000 0.298 641 F C 2.693 178.427 175.800 -0.111 0.000 1.105 641 F CA 1.214 59.168 58.000 -0.078 0.000 1.239 641 F CB -0.772 38.207 39.000 -0.035 0.000 0.991 641 F HN 0.205 nan 8.300 nan 0.000 0.474 642 Q N -0.670 119.166 119.800 0.060 0.000 2.135 642 Q HA -0.176 4.166 4.340 0.004 0.000 0.204 642 Q C 2.353 178.277 176.000 -0.127 0.000 0.981 642 Q CA 1.851 57.634 55.803 -0.034 0.000 0.856 642 Q CB -0.398 28.320 28.738 -0.034 0.000 0.902 642 Q HN 0.271 nan 8.270 nan 0.000 0.425 643 S N 0.930 116.478 115.700 -0.253 0.000 2.382 643 S HA -0.116 4.356 4.470 0.004 0.000 0.228 643 S C 0.926 175.409 174.600 -0.196 0.000 1.027 643 S CA 1.208 59.224 58.200 -0.306 0.000 0.991 643 S CB -0.062 62.811 63.200 -0.545 0.000 0.823 643 S HN 0.328 nan 8.310 nan 0.000 0.469 644 D N 0.593 120.886 120.400 -0.179 0.000 2.328 644 D HA 0.157 4.800 4.640 0.004 0.000 0.221 644 D C 0.037 176.265 176.300 -0.121 0.000 1.072 644 D CA 0.112 54.020 54.000 -0.152 0.000 0.850 644 D CB -0.021 40.664 40.800 -0.190 0.000 0.922 644 D HN 0.283 nan 8.370 nan 0.000 0.516 645 K N -0.456 119.884 120.400 -0.100 0.000 3.096 645 K HA -0.139 4.184 4.320 0.004 0.000 0.266 645 K C -0.798 175.762 176.600 -0.066 0.000 1.043 645 K CA 0.122 56.364 56.287 -0.075 0.000 0.758 645 K CB -1.583 30.874 32.500 -0.072 0.000 1.260 645 K HN 0.028 nan 8.250 nan 0.000 0.481 646 V N 1.347 121.231 119.914 -0.050 0.000 2.417 646 V HA 0.135 4.257 4.120 0.004 0.000 0.291 646 V C 0.778 176.943 176.094 0.118 0.000 1.024 646 V CA -0.665 61.630 62.300 -0.007 0.000 0.861 646 V CB 1.862 33.601 31.823 -0.140 0.000 0.985 646 V HN 0.232 nan 8.190 nan 0.000 0.436 647 T N 6.540 121.119 114.554 0.042 0.000 2.933 647 T HA 0.373 4.726 4.350 0.004 0.000 0.306 647 T C -0.219 174.545 174.700 0.108 0.000 1.045 647 T CA 0.914 62.970 62.100 -0.072 0.000 1.143 647 T CB 0.091 68.747 68.868 -0.354 0.000 1.003 647 T HN 0.592 nan 8.240 nan 0.000 0.540 648 I N 2.084 122.663 120.570 0.015 0.000 2.882 648 I HA 0.596 4.769 4.170 0.004 0.000 0.298 648 I C -1.701 174.453 176.117 0.062 0.000 1.462 648 I CA -0.922 60.430 61.300 0.086 0.000 1.000 648 I CB 1.865 39.833 38.000 -0.054 0.000 1.340 648 I HN 0.463 nan 8.210 nan 0.000 0.462 649 V N 4.841 124.841 119.914 0.144 0.000 2.709 649 V HA 0.490 4.613 4.120 0.004 0.000 0.308 649 V C -1.207 174.933 176.094 0.077 0.000 1.062 649 V CA -0.274 62.106 62.300 0.134 0.000 0.901 649 V CB 2.268 34.255 31.823 0.272 0.000 1.003 649 V HN 0.880 nan 8.190 nan 0.000 0.425 650 D N 3.838 124.259 120.400 0.036 0.000 2.358 650 D HA 0.193 4.835 4.640 0.004 0.000 0.244 650 D C 1.245 177.528 176.300 -0.029 0.000 1.163 650 D CA 0.086 54.080 54.000 -0.010 0.000 0.945 650 D CB 0.477 41.235 40.800 -0.070 0.000 1.152 650 D HN 0.740 nan 8.370 nan 0.000 0.451 651 H N -0.076 118.920 119.070 -0.124 0.000 2.491 651 H HA -0.126 4.432 4.556 0.004 0.000 0.290 651 H C 0.925 176.146 175.328 -0.178 0.000 1.050 651 H CA 1.178 57.119 56.048 -0.178 0.000 1.309 651 H CB -0.508 29.093 29.762 -0.267 0.000 1.392 651 H HN 0.522 nan 8.280 nan 0.000 0.554 652 H N 0.728 119.633 119.070 -0.275 0.000 2.333 652 H HA -0.056 4.503 4.556 0.004 0.000 0.302 652 H C 2.468 177.783 175.328 -0.021 0.000 1.075 652 H CA 1.354 57.325 56.048 -0.128 0.000 1.348 652 H CB -0.164 29.488 29.762 -0.183 0.000 1.393 652 H HN 0.381 nan 8.280 nan 0.000 0.509 653 S N 0.576 116.332 115.700 0.093 0.000 2.356 653 S HA -0.143 4.329 4.470 0.004 0.000 0.223 653 S C 2.433 177.103 174.600 0.117 0.000 1.032 653 S CA 1.274 59.530 58.200 0.094 0.000 1.005 653 S CB -0.322 62.924 63.200 0.077 0.000 0.867 653 S HN 0.469 nan 8.310 nan 0.000 0.449 654 A N 0.834 123.723 122.820 0.115 0.000 1.902 654 A HA -0.098 4.224 4.320 0.004 0.000 0.217 654 A C 2.497 180.180 177.584 0.165 0.000 1.181 654 A CA 2.516 54.638 52.037 0.142 0.000 0.623 654 A CB -1.666 17.405 19.000 0.119 0.000 0.818 654 A HN 0.798 nan 8.150 nan 0.000 0.443 655 T N -2.292 112.346 114.554 0.140 0.000 2.857 655 T HA -0.106 4.247 4.350 0.004 0.000 0.266 655 T C 1.742 176.575 174.700 0.222 0.000 1.048 655 T CA 1.397 63.605 62.100 0.180 0.000 1.139 655 T CB -0.285 68.656 68.868 0.122 0.000 0.874 655 T HN 0.620 nan 8.240 nan 0.000 0.455 656 E N 1.122 121.426 120.200 0.172 0.000 2.077 656 E HA -0.127 4.226 4.350 0.004 0.000 0.193 656 E C 2.322 179.010 176.600 0.147 0.000 0.989 656 E CA 1.254 57.743 56.400 0.148 0.000 0.800 656 E CB -0.208 29.562 29.700 0.116 0.000 0.746 656 E HN 0.519 nan 8.360 nan 0.000 0.452 657 S N 0.136 115.931 115.700 0.159 0.000 2.368 657 S HA -0.136 4.336 4.470 0.004 0.000 0.225 657 S C 1.485 176.197 174.600 0.187 0.000 1.030 657 S CA 0.983 59.275 58.200 0.153 0.000 0.999 657 S CB -0.410 62.883 63.200 0.155 0.000 0.844 657 S HN 0.383 nan 8.310 nan 0.000 0.459 658 F N 2.366 122.383 119.950 0.113 0.000 2.171 658 F HA -0.095 4.434 4.527 0.004 0.000 0.300 658 F C 1.817 177.714 175.800 0.161 0.000 1.090 658 F CA 0.994 59.081 58.000 0.145 0.000 1.293 658 F CB -0.239 38.827 39.000 0.110 0.000 1.013 658 F HN 0.099 nan 8.300 nan 0.000 0.486 659 I N 0.598 121.218 120.570 0.085 0.000 2.226 659 I HA -0.272 3.901 4.170 0.004 0.000 0.245 659 I C 2.225 178.297 176.117 -0.075 0.000 1.100 659 I CA 1.454 62.747 61.300 -0.011 0.000 1.374 659 I CB -1.185 36.875 38.000 0.101 0.000 1.057 659 I HN 0.219 nan 8.210 nan 0.000 0.413 660 K N -0.470 119.925 120.400 -0.008 0.000 2.057 660 K HA -0.231 4.092 4.320 0.004 0.000 0.206 660 K C 2.160 178.742 176.600 -0.030 0.000 1.050 660 K CA 1.368 57.652 56.287 -0.005 0.000 0.935 660 K CB -0.357 32.165 32.500 0.037 0.000 0.715 660 K HN 0.324 nan 8.250 nan 0.000 0.439 661 H N 1.150 120.138 119.070 -0.137 0.000 2.321 661 H HA -0.065 4.493 4.556 0.004 0.000 0.300 661 H C 2.061 177.258 175.328 -0.219 0.000 1.087 661 H CA 1.985 57.939 56.048 -0.156 0.000 1.319 661 H CB -0.066 29.595 29.762 -0.168 0.000 1.379 661 H HN 0.061 nan 8.280 nan 0.000 0.501 662 M N 0.198 119.474 119.600 -0.540 0.000 2.080 662 M HA -0.189 4.294 4.480 0.004 0.000 0.260 662 M C 1.942 178.155 176.300 -0.145 0.000 1.068 662 M CA 2.212 57.240 55.300 -0.453 0.000 1.109 662 M CB -0.060 32.267 32.600 -0.455 0.000 1.342 662 M HN 0.452 nan 8.290 nan 0.000 0.405 663 E N -0.031 120.085 120.200 -0.139 0.000 2.110 663 E HA -0.240 4.112 4.350 0.004 0.000 0.193 663 E C 1.675 178.261 176.600 -0.023 0.000 0.988 663 E CA 1.508 57.865 56.400 -0.072 0.000 0.804 663 E CB -0.309 29.345 29.700 -0.077 0.000 0.745 663 E HN 0.574 nan 8.360 nan 0.000 0.458 664 N N 0.810 119.466 118.700 -0.073 0.000 2.188 664 N HA -0.167 4.575 4.740 0.004 0.000 0.184 664 N C 1.637 177.109 175.510 -0.064 0.000 1.018 664 N CA 1.073 54.093 53.050 -0.051 0.000 0.858 664 N CB 0.150 38.613 38.487 -0.040 0.000 0.989 664 N HN 0.071 nan 8.380 nan 0.000 0.426 665 E N -0.625 119.473 120.200 -0.169 0.000 2.106 665 E HA -0.162 4.191 4.350 0.004 0.000 0.192 665 E C 1.670 178.219 176.600 -0.085 0.000 0.984 665 E CA 0.800 57.087 56.400 -0.187 0.000 0.806 665 E CB -0.400 29.074 29.700 -0.376 0.000 0.750 665 E HN 0.542 nan 8.360 nan 0.000 0.458 666 Y N 1.211 121.438 120.300 -0.121 0.000 2.181 666 Y HA -0.172 4.380 4.550 0.004 0.000 0.288 666 Y C 2.581 178.463 175.900 -0.030 0.000 1.146 666 Y CA 1.540 59.609 58.100 -0.051 0.000 1.164 666 Y CB -0.064 38.375 38.460 -0.035 0.000 0.982 666 Y HN -0.029 nan 8.280 nan 0.000 0.515 667 R N -1.170 119.400 120.500 0.117 0.000 2.073 667 R HA -0.110 4.233 4.340 0.004 0.000 0.229 667 R C 2.343 178.660 176.300 0.029 0.000 1.120 667 R CA 1.568 57.707 56.100 0.064 0.000 0.967 667 R CB -0.688 29.638 30.300 0.043 0.000 0.862 667 R HN 0.535 nan 8.270 nan 0.000 0.436 668 C N -1.496 117.810 119.300 0.010 0.000 2.590 668 C HA 0.327 4.790 4.460 0.004 0.000 0.272 668 C C 2.067 177.050 174.990 -0.013 0.000 1.338 668 C CA -0.276 58.745 59.018 0.005 0.000 1.746 668 C CB -0.113 27.639 27.740 0.019 0.000 2.020 668 C HN 0.317 nan 8.230 nan 0.000 0.531 669 R N 0.144 120.618 120.500 -0.043 0.000 2.419 669 R HA 0.319 4.661 4.340 0.004 0.000 0.235 669 R C 1.584 177.827 176.300 -0.095 0.000 0.899 669 R CA 0.894 56.952 56.100 -0.071 0.000 1.048 669 R CB 0.405 30.640 30.300 -0.109 0.000 1.182 669 R HN 0.642 nan 8.270 nan 0.000 0.544 670 G N -0.109 108.634 108.800 -0.096 0.000 2.141 670 G HA2 -0.166 3.797 3.960 0.004 0.000 0.242 670 G HA3 -0.166 3.797 3.960 0.004 0.000 0.242 670 G C 0.119 174.868 174.900 -0.252 0.000 0.982 670 G CA 0.041 45.077 45.100 -0.107 0.000 0.662 670 G HN 0.788 nan 8.290 nan 0.000 0.527 671 G N -2.411 106.120 108.800 -0.448 0.000 2.321 671 G HA2 0.537 4.500 3.960 0.004 0.000 0.298 671 G HA3 0.537 4.500 3.960 0.004 0.000 0.298 671 G C -0.901 173.660 174.900 -0.564 0.000 1.385 671 G CA 0.375 44.994 45.100 -0.801 0.000 0.856 671 G HN 1.815 nan 8.290 nan 0.000 0.584 672 C N 2.394 121.405 119.300 -0.483 0.000 3.220 672 C HA 0.601 5.063 4.460 0.004 0.000 0.352 672 C C -2.487 172.404 174.990 -0.165 0.000 1.031 672 C CA -1.136 57.748 59.018 -0.224 0.000 1.338 672 C CB 0.533 28.197 27.740 -0.126 0.000 1.763 672 C HN 0.696 nan 8.230 nan 0.000 0.548 673 P HA 0.367 nan 4.420 nan 0.000 0.264 673 P C -0.529 176.665 177.300 -0.177 0.000 1.193 673 P CA 0.729 63.449 63.100 -0.634 0.000 0.763 673 P CB 1.034 32.095 31.700 -1.065 0.000 0.810 674 A N 2.541 125.336 122.820 -0.042 0.000 2.488 674 A HA 0.409 4.732 4.320 0.004 0.000 0.298 674 A C -1.024 176.618 177.584 0.097 0.000 1.044 674 A CA -0.569 51.530 52.037 0.103 0.000 0.693 674 A CB 1.339 20.529 19.000 0.316 0.000 1.272 674 A HN 0.459 nan 8.150 nan 0.000 0.402 675 D N 1.911 122.359 120.400 0.079 0.000 2.467 675 D HA 0.135 4.777 4.640 0.004 0.000 0.220 675 D C 0.761 177.194 176.300 0.221 0.000 1.103 675 D CA -0.477 53.603 54.000 0.133 0.000 0.886 675 D CB 0.365 41.202 40.800 0.062 0.000 1.025 675 D HN 0.601 nan 8.370 nan 0.000 0.514 676 W N 3.907 125.244 121.300 0.062 0.000 2.321 676 W HA -0.268 4.395 4.660 0.004 0.000 0.306 676 W C 1.731 178.281 176.519 0.051 0.000 1.217 676 W CA 1.198 58.566 57.345 0.039 0.000 1.257 676 W CB 0.009 29.470 29.460 0.002 0.000 1.145 676 W HN 0.303 nan 8.180 nan 0.000 0.509 677 V N -0.460 119.749 119.914 0.492 0.000 2.453 677 V HA -0.320 3.802 4.120 0.004 0.000 0.252 677 V C 1.521 177.708 176.094 0.155 0.000 1.068 677 V CA 2.116 64.638 62.300 0.370 0.000 1.070 677 V CB -0.902 31.151 31.823 0.384 0.000 0.664 677 V HN 0.323 nan 8.190 nan 0.000 0.461 678 W N -1.584 119.703 121.300 -0.023 0.000 2.683 678 W HA 0.248 4.910 4.660 0.004 0.000 0.267 678 W C 2.165 178.581 176.519 -0.172 0.000 1.243 678 W CA -0.110 57.190 57.345 -0.075 0.000 1.380 678 W CB -0.090 29.346 29.460 -0.040 0.000 1.063 678 W HN 0.065 nan 8.180 nan 0.000 0.599 679 I N 0.033 120.574 120.570 -0.049 0.000 2.202 679 I HA -0.105 4.067 4.170 0.004 0.000 0.242 679 I C 0.724 176.645 176.117 -0.327 0.000 1.091 679 I CA 0.850 61.998 61.300 -0.254 0.000 1.368 679 I CB -1.606 36.177 38.000 -0.362 0.000 1.058 679 I HN -0.424 nan 8.210 nan 0.000 0.410 680 V N 3.920 123.542 119.914 -0.487 0.000 2.540 680 V HA 0.020 4.142 4.120 0.004 0.000 0.297 680 V C -1.866 174.035 176.094 -0.322 0.000 1.024 680 V CA -0.881 61.112 62.300 -0.512 0.000 1.105 680 V CB -0.233 31.043 31.823 -0.912 0.000 0.938 680 V HN 0.149 nan 8.190 nan 0.000 0.482 681 P HA 0.096 nan 4.420 nan 0.000 0.268 681 P C -1.834 175.322 177.300 -0.240 0.000 1.208 681 P CA -0.970 61.991 63.100 -0.232 0.000 0.777 681 P CB 0.060 31.625 31.700 -0.225 0.000 0.875 682 P HA 0.014 nan 4.420 nan 0.000 0.249 682 P C -0.102 177.078 177.300 -0.200 0.000 1.241 682 P CA 1.033 64.005 63.100 -0.213 0.000 0.781 682 P CB -0.031 31.540 31.700 -0.215 0.000 1.088 683 M N -4.847 114.601 119.600 -0.253 0.000 2.569 683 M HA 0.496 4.978 4.480 0.004 0.000 0.279 683 M C -0.381 175.791 176.300 -0.214 0.000 1.253 683 M CA -0.622 54.544 55.300 -0.224 0.000 0.867 683 M CB 1.829 34.273 32.600 -0.259 0.000 1.727 683 M HN -0.361 nan 8.290 nan 0.000 0.467 684 S N 0.466 116.096 115.700 -0.116 0.000 3.521 684 S HA -0.193 4.279 4.470 0.004 0.000 0.362 684 S C 1.118 175.678 174.600 -0.066 0.000 1.044 684 S CA 0.913 59.084 58.200 -0.048 0.000 1.091 684 S CB -2.006 61.235 63.200 0.068 0.000 0.908 684 S HN 1.198 nan 8.310 nan 0.000 0.473 685 G N 2.370 111.105 108.800 -0.109 0.000 2.599 685 G HA2 -0.346 3.616 3.960 0.004 0.000 0.219 685 G HA3 -0.346 3.616 3.960 0.004 0.000 0.219 685 G C 1.506 176.284 174.900 -0.203 0.000 1.193 685 G CA 1.626 46.669 45.100 -0.094 0.000 0.778 685 G HN 1.261 nan 8.290 nan 0.000 0.589 686 S N 0.825 116.165 115.700 -0.600 0.000 2.507 686 S HA -0.019 4.454 4.470 0.004 0.000 0.235 686 S C 2.094 176.664 174.600 -0.050 0.000 0.988 686 S CA 1.119 58.842 58.200 -0.795 0.000 0.944 686 S CB -0.458 62.155 63.200 -0.978 0.000 0.762 686 S HN 0.770 nan 8.310 nan 0.000 0.526 687 I N 0.872 121.454 120.570 0.019 0.000 3.810 687 I HA 0.275 4.448 4.170 0.004 0.000 0.322 687 I C 0.258 176.514 176.117 0.231 0.000 1.288 687 I CA -0.374 61.013 61.300 0.146 0.000 1.143 687 I CB -0.629 37.455 38.000 0.139 0.000 1.012 687 I HN 0.201 nan 8.210 nan 0.000 0.423 688 T N -1.985 112.695 114.554 0.210 0.000 2.888 688 T HA 0.465 4.818 4.350 0.004 0.000 0.284 688 T C -1.644 173.226 174.700 0.284 0.000 1.017 688 T CA -1.916 60.319 62.100 0.225 0.000 1.022 688 T CB 1.964 70.910 68.868 0.130 0.000 1.013 688 T HN -0.115 nan 8.240 nan 0.000 0.465 689 P HA -0.097 nan 4.420 nan 0.000 0.220 689 P C 1.806 179.303 177.300 0.329 0.000 1.148 689 P CA 1.026 64.320 63.100 0.324 0.000 0.803 689 P CB -0.326 31.509 31.700 0.226 0.000 0.782 690 V N -3.451 116.600 119.914 0.230 0.000 2.490 690 V HA -0.208 3.915 4.120 0.004 0.000 0.250 690 V C 2.404 178.570 176.094 0.120 0.000 1.061 690 V CA 1.307 63.706 62.300 0.164 0.000 1.064 690 V CB -2.296 29.546 31.823 0.032 0.000 0.670 690 V HN -0.098 nan 8.190 nan 0.000 0.461 691 F N 1.706 121.607 119.950 -0.081 0.000 2.161 691 F HA -0.181 4.348 4.527 0.003 0.000 0.300 691 F C 2.429 178.317 175.800 0.146 0.000 1.089 691 F CA 2.218 60.183 58.000 -0.060 0.000 1.282 691 F CB -0.251 38.594 39.000 -0.258 0.000 1.010 691 F HN 0.271 nan 8.300 nan 0.000 0.485 692 H N -0.901 118.502 119.070 0.555 0.000 2.539 692 H HA 0.113 4.671 4.556 0.004 0.000 0.267 692 H C 0.220 175.784 175.328 0.394 0.000 0.982 692 H CA 0.223 56.545 56.048 0.457 0.000 1.146 692 H CB -0.183 29.822 29.762 0.406 0.000 1.382 692 H HN 0.267 nan 8.280 nan 0.000 0.577 693 Q N 1.864 121.931 119.800 0.445 0.000 2.325 693 Q HA 0.165 4.508 4.340 0.004 0.000 0.262 693 Q C -0.586 175.638 176.000 0.374 0.000 0.968 693 Q CA -0.435 55.587 55.803 0.366 0.000 0.877 693 Q CB 0.882 29.803 28.738 0.306 0.000 1.253 693 Q HN 0.224 nan 8.270 nan 0.000 0.448 694 E N 3.557 123.930 120.200 0.288 0.000 2.373 694 E HA 0.269 4.622 4.350 0.004 0.000 0.267 694 E C -0.468 176.268 176.600 0.227 0.000 1.032 694 E CA 0.258 56.786 56.400 0.214 0.000 0.889 694 E CB 0.860 30.680 29.700 0.200 0.000 0.984 694 E HN 0.600 nan 8.360 nan 0.000 0.425 695 M N 2.182 121.918 119.600 0.227 0.000 2.593 695 M HA 0.437 4.920 4.480 0.004 0.000 0.290 695 M C -1.070 175.353 176.300 0.204 0.000 1.244 695 M CA -0.742 54.713 55.300 0.259 0.000 0.857 695 M CB 1.792 34.589 32.600 0.328 0.000 1.738 695 M HN 0.231 nan 8.290 nan 0.000 0.461 696 L N 1.440 122.796 121.223 0.221 0.000 2.333 696 L HA 0.516 4.859 4.340 0.004 0.000 0.280 696 L C -0.708 176.240 176.870 0.131 0.000 1.004 696 L CA -0.443 54.523 54.840 0.211 0.000 0.820 696 L CB 1.762 44.006 42.059 0.309 0.000 1.247 696 L HN 0.713 nan 8.230 nan 0.000 0.416 697 N N 2.983 121.759 118.700 0.126 0.000 2.417 697 N HA 0.548 5.290 4.740 0.004 0.000 0.274 697 N C -1.700 173.877 175.510 0.111 0.000 0.987 697 N CA -0.412 52.648 53.050 0.017 0.000 0.912 697 N CB 1.263 39.776 38.487 0.043 0.000 1.177 697 N HN 0.487 nan 8.380 nan 0.000 0.490 698 Y N 0.057 120.371 120.300 0.023 0.000 2.638 698 Y HA 0.505 5.057 4.550 0.004 0.000 0.335 698 Y C -1.302 174.593 175.900 -0.007 0.000 1.155 698 Y CA -1.379 56.728 58.100 0.012 0.000 1.046 698 Y CB 0.828 39.305 38.460 0.028 0.000 1.303 698 Y HN 0.206 nan 8.280 nan 0.000 0.460 699 R N 2.036 122.645 120.500 0.183 0.000 2.295 699 R HA 0.695 5.037 4.340 0.004 0.000 0.324 699 R C -1.311 175.053 176.300 0.107 0.000 0.968 699 R CA -0.573 55.571 56.100 0.073 0.000 0.837 699 R CB 1.319 31.635 30.300 0.028 0.000 1.133 699 R HN 0.637 nan 8.270 nan 0.000 0.450 700 L N 1.619 122.877 121.223 0.058 0.000 2.322 700 L HA 0.603 4.945 4.340 0.004 0.000 0.269 700 L C 0.292 177.165 176.870 0.005 0.000 1.012 700 L CA -0.921 53.952 54.840 0.054 0.000 0.815 700 L CB 2.280 44.373 42.059 0.057 0.000 1.295 700 L HN 0.666 nan 8.230 nan 0.000 0.438 701 T N -1.375 113.188 114.554 0.016 0.000 2.912 701 T HA 0.597 4.950 4.350 0.004 0.000 0.288 701 T C -2.662 172.064 174.700 0.044 0.000 1.030 701 T CA -2.209 59.890 62.100 -0.001 0.000 1.020 701 T CB 1.640 70.511 68.868 0.004 0.000 1.056 701 T HN 0.196 nan 8.240 nan 0.000 0.480 702 P HA 0.316 nan 4.420 nan 0.000 0.269 702 P C -0.509 176.693 177.300 -0.165 0.000 1.217 702 P CA -0.123 62.918 63.100 -0.098 0.000 0.783 702 P CB 0.438 32.066 31.700 -0.121 0.000 0.898 703 S N -0.014 115.535 115.700 -0.251 0.000 2.588 703 S HA 0.647 5.120 4.470 0.004 0.000 0.269 703 S C -1.450 172.920 174.600 -0.382 0.000 1.157 703 S CA -0.848 57.193 58.200 -0.264 0.000 0.824 703 S CB 0.740 63.863 63.200 -0.128 0.000 1.126 703 S HN 0.138 nan 8.310 nan 0.000 0.464 704 F N 1.225 121.110 119.950 -0.108 0.000 2.427 704 F HA 0.632 5.161 4.527 0.004 0.000 0.346 704 F C 0.679 176.385 175.800 -0.156 0.000 1.120 704 F CA -0.300 57.638 58.000 -0.104 0.000 1.033 704 F CB 1.550 40.469 39.000 -0.136 0.000 1.126 704 F HN 0.502 nan 8.300 nan 0.000 0.462 705 E N 2.335 122.571 120.200 0.062 0.000 2.336 705 E HA 0.286 4.638 4.350 0.004 0.000 0.267 705 E C -1.224 175.374 176.600 -0.004 0.000 0.906 705 E CA -0.880 55.485 56.400 -0.057 0.000 0.781 705 E CB 2.115 31.806 29.700 -0.015 0.000 1.261 705 E HN 0.516 nan 8.360 nan 0.000 0.436 706 Y N 0.879 121.184 120.300 0.008 0.000 2.314 706 Y HA 0.142 4.694 4.550 0.004 0.000 0.334 706 Y C 1.052 176.936 175.900 -0.027 0.000 1.266 706 Y CA -0.247 57.845 58.100 -0.014 0.000 1.391 706 Y CB 1.044 39.485 38.460 -0.033 0.000 1.306 706 Y HN 0.305 nan 8.280 nan 0.000 0.558 707 Q N 2.192 122.068 119.800 0.127 0.000 2.416 707 Q HA 0.511 4.854 4.340 0.004 0.000 0.281 707 Q C -3.088 172.858 176.000 -0.090 0.000 1.067 707 Q CA -2.349 53.459 55.803 0.008 0.000 0.809 707 Q CB 2.146 30.880 28.738 -0.007 0.000 1.418 707 Q HN 0.325 nan 8.270 nan 0.000 0.411 708 P HA 0.059 nan 4.420 nan 0.000 0.269 708 P C -0.737 176.323 177.300 -0.401 0.000 1.209 708 P CA -0.037 62.922 63.100 -0.235 0.000 0.776 708 P CB 0.528 32.111 31.700 -0.196 0.000 0.876 709 D N 3.406 123.445 120.400 -0.602 0.000 2.488 709 D HA -0.018 4.625 4.640 0.004 0.000 0.238 709 D C -0.944 174.698 176.300 -1.096 0.000 1.138 709 D CA -0.808 52.543 54.000 -1.082 0.000 0.873 709 D CB 0.544 40.233 40.800 -1.852 0.000 1.183 709 D HN 0.316 nan 8.370 nan 0.000 0.458 710 P HA -0.147 nan 4.420 nan 0.000 0.219 710 P C 1.389 178.142 177.300 -0.911 0.000 1.146 710 P CA 1.175 63.668 63.100 -1.011 0.000 0.808 710 P CB -0.123 30.741 31.700 -1.393 0.000 0.779 711 W N 0.541 121.365 121.300 -0.794 0.000 2.525 711 W HA 0.083 4.745 4.660 0.004 0.000 0.259 711 W C 1.316 177.828 176.519 -0.013 0.000 1.253 711 W CA 0.409 57.587 57.345 -0.278 0.000 1.262 711 W CB -2.095 27.385 29.460 0.033 0.000 1.122 711 W HN -0.166 nan 8.180 nan 0.000 0.607 712 N N 0.342 118.907 118.700 -0.225 0.000 2.463 712 N HA -0.039 4.703 4.740 0.004 0.000 0.181 712 N C 1.460 176.944 175.510 -0.044 0.000 1.078 712 N CA 1.901 54.916 53.050 -0.058 0.000 0.902 712 N CB -0.109 38.273 38.487 -0.174 0.000 0.970 712 N HN 0.519 nan 8.380 nan 0.000 0.451 713 T N -4.009 110.487 114.554 -0.098 0.000 2.958 713 T HA 0.050 4.402 4.350 0.004 0.000 0.256 713 T C 0.528 175.221 174.700 -0.011 0.000 0.983 713 T CA -0.246 61.819 62.100 -0.059 0.000 0.924 713 T CB -0.130 68.672 68.868 -0.110 0.000 1.136 713 T HN 0.048 nan 8.240 nan 0.000 0.506 714 H N 1.752 120.754 119.070 -0.113 0.000 2.928 714 H HA 0.418 4.976 4.556 0.004 0.000 0.338 714 H C -0.518 174.753 175.328 -0.095 0.000 1.047 714 H CA 0.059 56.026 56.048 -0.136 0.000 1.435 714 H CB 0.538 30.188 29.762 -0.186 0.000 1.428 714 H HN 0.080 nan 8.280 nan 0.000 0.590 715 V N 7.254 126.745 119.914 -0.705 0.000 2.334 715 V HA 0.027 4.149 4.120 0.004 0.000 0.267 715 V C -0.250 175.414 176.094 -0.717 0.000 1.040 715 V CA -0.565 61.465 62.300 -0.450 0.000 0.866 715 V CB -0.540 31.120 31.823 -0.270 0.000 1.019 715 V HN 0.732 nan 8.190 nan 0.000 0.468 716 W N 4.670 125.809 121.300 -0.269 0.000 2.181 716 W HA 0.237 4.899 4.660 0.004 0.000 0.335 716 W C 1.359 177.844 176.519 -0.056 0.000 1.310 716 W CA -0.199 57.106 57.345 -0.066 0.000 1.226 716 W CB 0.605 30.117 29.460 0.087 0.000 1.155 716 W HN 0.491 nan 8.180 nan 0.000 0.565 717 K N 2.376 122.908 120.400 0.220 0.000 2.348 717 K HA 0.334 4.657 4.320 0.004 0.000 0.194 717 K C 0.878 177.570 176.600 0.154 0.000 1.052 717 K CA 0.550 56.913 56.287 0.125 0.000 1.004 717 K CB 0.435 32.976 32.500 0.069 0.000 0.873 717 K HN 0.731 nan 8.250 nan 0.000 0.523 718 G N 0.000 108.943 108.800 0.239 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 45.194 45.100 0.157 0.000 0.502 718 G HN 0.000 nan 8.290 nan 0.000 0.925