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 3fc5_1_B DATA FIRST_RESID 299 DATA SEQUENCE RFLKVKNWET DVVLTDTLHL KSTLETGCTE HICMGSIMLP XXXXXXXXXV DATA SEQUENCE RTKDQLFPLA KEFLDQYYSS IKRFGSKAHM DRLEEVNKEI ESTSTYQLKD DATA SEQUENCE TELIYGAKHA WRNASRCVGR IQWSKLQVFD ARDCTTAHGM FNYICNHVKY DATA SEQUENCE ATNKGNLRSA ITIFPQRTDG KHDFRVWNSQ LIRYAGYKQP DGSTLGDPAN DATA SEQUENCE VQFTEICIQQ GWKAPRGRFD VLPLLLQANG NDPELFQIPP ELVLEVPIRH DATA SEQUENCE PKFDWFKDLG LKWYGLPAVS NMLLEIGGLE FSACPFSSWY MGTEIGVRDY DATA SEQUENCE CDNSRYNILE EVAKKMDLDM RKTSSLWKDQ ALVEINIAVL YSFQSDKVTI DATA SEQUENCE VDHHSATESF IKHMENEYRC RGGCPADWVW IVPPMSGSIT PVFHQEMLNY DATA SEQUENCE RLTPSFEYQP DPWNTHVWKG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 299 R HA 0.000 nan 4.340 nan 0.000 0.208 299 R C 0.000 176.275 176.300 -0.042 0.000 0.893 299 R CA 0.000 56.101 56.100 0.002 0.000 0.921 299 R CB 0.000 30.340 30.300 0.066 0.000 0.687 300 F N 4.029 124.035 119.950 0.094 0.000 2.403 300 F HA 0.623 5.152 4.527 0.003 0.000 0.326 300 F C 0.213 176.060 175.800 0.079 0.000 1.081 300 F CA -0.645 57.423 58.000 0.114 0.000 1.041 300 F CB 1.224 40.260 39.000 0.060 0.000 1.234 300 F HN 0.191 nan 8.300 nan 0.000 0.503 301 L N 1.706 123.073 121.223 0.241 0.000 2.431 301 L HA 0.488 4.830 4.340 0.003 0.000 0.266 301 L C -0.838 176.102 176.870 0.116 0.000 0.978 301 L CA -0.851 54.037 54.840 0.081 0.000 0.822 301 L CB 2.539 44.517 42.059 -0.134 0.000 1.310 301 L HN 0.556 nan 8.230 nan 0.000 0.409 302 K N 1.877 122.318 120.400 0.067 0.000 2.203 302 K HA 0.758 5.080 4.320 0.003 0.000 0.251 302 K C -1.194 175.417 176.600 0.019 0.000 0.944 302 K CA -0.759 55.551 56.287 0.038 0.000 0.829 302 K CB 2.803 35.305 32.500 0.005 0.000 1.125 302 K HN 0.369 nan 8.250 nan 0.000 0.430 303 V N -0.821 119.076 119.914 -0.029 0.000 2.588 303 V HA 0.530 4.652 4.120 0.003 0.000 0.304 303 V C -0.774 175.261 176.094 -0.098 0.000 1.042 303 V CA -0.971 61.314 62.300 -0.026 0.000 0.877 303 V CB 1.534 33.353 31.823 -0.006 0.000 0.996 303 V HN 0.704 nan 8.190 nan 0.000 0.425 304 K N 3.559 123.905 120.400 -0.090 0.000 2.138 304 K HA 0.415 4.737 4.320 0.003 0.000 0.263 304 K C -0.596 175.899 176.600 -0.175 0.000 0.965 304 K CA -0.680 55.452 56.287 -0.260 0.000 0.868 304 K CB 1.461 33.615 32.500 -0.577 0.000 1.083 304 K HN 0.916 nan 8.250 nan 0.000 0.443 305 N N 3.818 122.412 118.700 -0.176 0.000 2.426 305 N HA 0.079 4.822 4.740 0.003 0.000 0.257 305 N C -0.385 175.093 175.510 -0.053 0.000 1.002 305 N CA -0.286 52.763 53.050 -0.001 0.000 0.942 305 N CB 0.497 39.004 38.487 0.033 0.000 1.112 305 N HN 0.628 nan 8.380 nan 0.000 0.499 306 W N 1.998 123.376 121.300 0.129 0.000 3.292 306 W HA 0.149 4.811 4.660 0.002 0.000 0.263 306 W C 1.845 178.405 176.519 0.069 0.000 1.318 306 W CA -0.235 57.175 57.345 0.108 0.000 1.663 306 W CB 0.356 29.902 29.460 0.143 0.000 1.114 306 W HN 0.646 nan 8.180 nan 0.000 0.706 307 E N -0.426 119.886 120.200 0.186 0.000 2.465 307 E HA -0.049 4.303 4.350 0.003 0.000 0.209 307 E C 1.592 178.200 176.600 0.014 0.000 0.951 307 E CA 1.387 57.805 56.400 0.030 0.000 0.997 307 E CB 0.395 30.040 29.700 -0.092 0.000 1.025 307 E HN 0.202 nan 8.360 nan 0.000 0.500 308 T N -3.243 111.318 114.554 0.012 0.000 3.016 308 T HA 0.131 4.483 4.350 0.003 0.000 0.271 308 T C 0.383 175.050 174.700 -0.055 0.000 0.968 308 T CA 0.222 62.313 62.100 -0.015 0.000 0.891 308 T CB 0.377 69.243 68.868 -0.004 0.000 1.149 308 T HN -0.012 nan 8.240 nan 0.000 0.524 309 D N 0.617 120.957 120.400 -0.099 0.000 3.077 309 D HA -0.127 4.515 4.640 0.003 0.000 0.217 309 D C 0.005 176.206 176.300 -0.165 0.000 1.162 309 D CA 0.542 54.436 54.000 -0.177 0.000 0.943 309 D CB -1.748 38.969 40.800 -0.138 0.000 1.122 309 D HN 0.454 nan 8.370 nan 0.000 0.413 310 V N 0.991 120.831 119.914 -0.125 0.000 2.599 310 V HA 0.098 4.220 4.120 0.003 0.000 0.300 310 V C 0.959 176.957 176.094 -0.160 0.000 1.034 310 V CA 0.111 62.340 62.300 -0.119 0.000 1.115 310 V CB 1.570 33.340 31.823 -0.088 0.000 0.934 310 V HN -0.064 nan 8.190 nan 0.000 0.485 311 V N 6.668 126.489 119.914 -0.154 0.000 2.628 311 V HA 0.579 4.701 4.120 0.003 0.000 0.306 311 V C -0.176 175.815 176.094 -0.173 0.000 1.045 311 V CA -0.610 61.590 62.300 -0.167 0.000 0.905 311 V CB 1.830 33.567 31.823 -0.145 0.000 0.997 311 V HN 0.636 nan 8.190 nan 0.000 0.436 312 L N 2.741 123.827 121.223 -0.228 0.000 2.401 312 L HA 0.640 4.983 4.340 0.003 0.000 0.266 312 L C -0.304 176.498 176.870 -0.113 0.000 0.991 312 L CA -0.469 54.195 54.840 -0.293 0.000 0.818 312 L CB 2.663 44.227 42.059 -0.826 0.000 1.321 312 L HN 0.555 nan 8.230 nan 0.000 0.413 313 T N 0.079 114.681 114.554 0.079 0.000 2.758 313 T HA 0.187 4.539 4.350 0.003 0.000 0.285 313 T C -0.660 174.282 174.700 0.403 0.000 0.981 313 T CA -0.401 61.836 62.100 0.229 0.000 0.965 313 T CB 1.294 70.296 68.868 0.224 0.000 0.927 313 T HN 0.427 nan 8.240 nan 0.000 0.448 314 D N 2.854 123.492 120.400 0.397 0.000 2.412 314 D HA 0.156 4.798 4.640 0.003 0.000 0.224 314 D C 0.940 177.388 176.300 0.247 0.000 1.093 314 D CA -0.319 53.897 54.000 0.360 0.000 0.850 314 D CB 1.270 42.306 40.800 0.392 0.000 1.046 314 D HN 0.606 nan 8.370 nan 0.000 0.507 315 T N 1.254 115.841 114.554 0.056 0.000 3.037 315 T HA -0.061 4.291 4.350 0.003 0.000 0.252 315 T C 1.841 176.346 174.700 -0.324 0.000 1.073 315 T CA -0.242 61.743 62.100 -0.191 0.000 1.091 315 T CB 0.235 68.968 68.868 -0.224 0.000 0.935 315 T HN 0.245 nan 8.240 nan 0.000 0.488 316 L N 3.234 124.335 121.223 -0.204 0.000 2.131 316 L HA -0.086 4.256 4.340 0.003 0.000 0.210 316 L C 2.551 179.126 176.870 -0.492 0.000 1.092 316 L CA 1.700 56.395 54.840 -0.241 0.000 0.759 316 L CB -1.030 40.978 42.059 -0.084 0.000 0.903 316 L HN 0.570 nan 8.230 nan 0.000 0.435 317 H N -1.322 117.248 119.070 -0.834 0.000 2.518 317 H HA -0.146 4.413 4.556 0.004 0.000 0.292 317 H C 2.008 176.989 175.328 -0.578 0.000 1.068 317 H CA 1.377 56.627 56.048 -1.330 0.000 1.275 317 H CB -0.674 28.433 29.762 -1.091 0.000 1.375 317 H HN 0.422 nan 8.280 nan 0.000 0.563 318 L N 0.524 121.098 121.223 -1.081 0.000 2.083 318 L HA -0.122 4.220 4.340 0.003 0.000 0.209 318 L C 2.056 178.711 176.870 -0.359 0.000 1.083 318 L CA 1.113 55.537 54.840 -0.693 0.000 0.752 318 L CB -0.253 41.434 42.059 -0.619 0.000 0.899 318 L HN 0.092 nan 8.230 nan 0.000 0.433 319 K N 0.175 120.392 120.400 -0.305 0.000 2.551 319 K HA 0.069 4.391 4.320 0.003 0.000 0.192 319 K C 0.837 177.380 176.600 -0.095 0.000 1.027 319 K CA 0.060 56.251 56.287 -0.160 0.000 1.059 319 K CB -0.267 32.163 32.500 -0.118 0.000 0.831 319 K HN 0.130 nan 8.250 nan 0.000 0.508 320 S N 0.586 116.212 115.700 -0.123 0.000 2.579 320 S HA 0.102 4.574 4.470 0.003 0.000 0.275 320 S C 1.083 175.683 174.600 0.000 0.000 1.345 320 S CA 0.332 58.524 58.200 -0.013 0.000 1.031 320 S CB 0.685 63.889 63.200 0.006 0.000 0.892 320 S HN 0.440 nan 8.310 nan 0.000 0.529 321 T N 2.861 117.436 114.554 0.034 0.000 3.280 321 T HA 0.309 4.661 4.350 0.003 0.000 0.256 321 T C 0.780 175.499 174.700 0.032 0.000 0.995 321 T CA -0.413 61.702 62.100 0.026 0.000 1.144 321 T CB -0.570 68.316 68.868 0.029 0.000 1.140 321 T HN 0.503 nan 8.240 nan 0.000 0.423 322 L N 1.660 122.907 121.223 0.040 0.000 2.474 322 L HA 0.416 4.758 4.340 0.003 0.000 0.259 322 L C 0.432 177.328 176.870 0.043 0.000 1.232 322 L CA -0.426 54.436 54.840 0.036 0.000 0.821 322 L CB 0.133 42.209 42.059 0.029 0.000 1.108 322 L HN 0.293 nan 8.230 nan 0.000 0.495 323 E N -0.741 119.482 120.200 0.037 0.000 2.250 323 E HA 0.164 4.516 4.350 0.003 0.000 0.269 323 E C 0.317 176.944 176.600 0.044 0.000 1.018 323 E CA -0.072 56.352 56.400 0.040 0.000 0.873 323 E CB 1.535 31.256 29.700 0.033 0.000 1.134 323 E HN 0.714 nan 8.360 nan 0.000 0.403 324 T N -1.740 112.843 114.554 0.047 0.000 3.037 324 T HA 0.225 4.577 4.350 0.003 0.000 0.251 324 T C 1.379 176.104 174.700 0.043 0.000 1.079 324 T CA 0.398 62.527 62.100 0.048 0.000 1.067 324 T CB 0.267 69.169 68.868 0.058 0.000 0.948 324 T HN 0.765 nan 8.240 nan 0.000 0.496 325 G N 0.369 109.193 108.800 0.040 0.000 2.217 325 G HA2 -0.243 3.719 3.960 0.003 0.000 0.246 325 G HA3 -0.243 3.719 3.960 0.003 0.000 0.246 325 G C 0.260 175.183 174.900 0.039 0.000 0.990 325 G CA -0.122 45.002 45.100 0.039 0.000 0.627 325 G HN 0.738 nan 8.290 nan 0.000 0.522 326 C N 1.169 120.492 119.300 0.037 0.000 2.351 326 C HA 0.941 5.403 4.460 0.003 0.000 0.359 326 C C 0.962 175.967 174.990 0.026 0.000 1.193 326 C CA 0.549 59.586 59.018 0.032 0.000 2.270 326 C CB 1.164 28.922 27.740 0.030 0.000 2.369 326 C HN 0.981 nan 8.230 nan 0.000 0.553 327 T N -1.090 113.476 114.554 0.019 0.000 2.804 327 T HA 0.389 4.741 4.350 0.003 0.000 0.290 327 T C 0.412 175.082 174.700 -0.051 0.000 1.099 327 T CA -0.397 61.705 62.100 0.002 0.000 1.011 327 T CB 1.020 69.912 68.868 0.041 0.000 1.291 327 T HN 0.484 nan 8.240 nan 0.000 0.523 328 E N -0.201 119.912 120.200 -0.146 0.000 2.204 328 E HA -0.068 4.284 4.350 0.003 0.000 0.195 328 E C 1.375 177.769 176.600 -0.343 0.000 0.990 328 E CA 1.305 57.529 56.400 -0.293 0.000 0.821 328 E CB -0.147 29.276 29.700 -0.462 0.000 0.750 328 E HN 0.585 nan 8.360 nan 0.000 0.477 329 H N -1.640 117.436 119.070 0.010 0.000 2.652 329 H HA 0.412 4.970 4.556 0.003 0.000 0.274 329 H C 0.013 175.346 175.328 0.008 0.000 1.021 329 H CA 0.089 56.142 56.048 0.008 0.000 1.187 329 H CB 1.009 30.776 29.762 0.008 0.000 1.505 329 H HN 0.075 nan 8.280 nan 0.000 0.530 330 I N 0.399 121.020 120.570 0.085 0.000 2.785 330 I HA 0.155 4.327 4.170 0.003 0.000 0.293 330 I C -1.356 174.782 176.117 0.035 0.000 1.446 330 I CA -0.686 60.651 61.300 0.061 0.000 1.028 330 I CB 2.373 40.414 38.000 0.067 0.000 1.349 330 I HN 0.043 nan 8.210 nan 0.000 0.438 331 C N 7.421 126.738 119.300 0.028 0.000 2.345 331 C HA 0.599 5.061 4.460 0.003 0.000 0.323 331 C C 0.531 175.539 174.990 0.031 0.000 1.276 331 C CA -0.478 58.554 59.018 0.023 0.000 1.543 331 C CB 0.843 28.589 27.740 0.011 0.000 2.211 331 C HN 0.844 nan 8.230 nan 0.000 0.493 332 M N 4.639 124.262 119.600 0.038 0.000 2.576 332 M HA 0.217 4.699 4.480 0.003 0.000 0.322 332 M C 1.833 178.168 176.300 0.058 0.000 1.184 332 M CA 0.100 55.428 55.300 0.046 0.000 0.967 332 M CB 0.233 32.861 32.600 0.046 0.000 1.372 332 M HN 0.982 nan 8.290 nan 0.000 0.509 333 G N 1.248 110.083 108.800 0.057 0.000 2.532 333 G HA2 -0.241 3.721 3.960 0.003 0.000 0.222 333 G HA3 -0.241 3.721 3.960 0.003 0.000 0.222 333 G C 1.438 176.407 174.900 0.114 0.000 1.102 333 G CA 1.617 46.764 45.100 0.077 0.000 0.742 333 G HN 0.583 nan 8.290 nan 0.000 0.577 334 S N -0.660 115.103 115.700 0.105 0.000 2.578 334 S HA 0.379 4.851 4.470 0.003 0.000 0.231 334 S C 0.567 175.242 174.600 0.125 0.000 0.994 334 S CA -0.657 57.622 58.200 0.132 0.000 0.956 334 S CB 0.203 63.466 63.200 0.105 0.000 0.870 334 S HN 0.002 nan 8.310 nan 0.000 0.494 335 I N 2.595 123.227 120.570 0.103 0.000 2.452 335 I HA 0.223 4.395 4.170 0.003 0.000 0.287 335 I C 1.495 177.679 176.117 0.112 0.000 1.079 335 I CA -0.020 61.334 61.300 0.090 0.000 1.387 335 I CB 0.560 38.598 38.000 0.064 0.000 1.404 335 I HN 0.349 nan 8.210 nan 0.000 0.522 336 M N 6.363 126.035 119.600 0.120 0.000 2.108 336 M HA -0.073 4.409 4.480 0.003 0.000 0.261 336 M C 0.162 176.498 176.300 0.060 0.000 1.066 336 M CA 1.970 57.357 55.300 0.145 0.000 1.107 336 M CB 0.208 32.885 32.600 0.128 0.000 1.356 336 M HN 0.441 nan 8.290 nan 0.000 0.406 337 L N 0.514 121.747 121.223 0.017 0.000 2.454 337 L HA 0.446 4.788 4.340 0.003 0.000 0.258 337 L C -2.291 174.598 176.870 0.033 0.000 1.025 337 L CA -1.705 53.137 54.840 0.004 0.000 0.901 337 L CB 0.302 42.306 42.059 -0.092 0.000 1.210 337 L HN 0.049 nan 8.230 nan 0.000 0.457 349 R N 2.086 122.589 120.500 0.005 0.000 2.948 349 R HA 0.836 5.178 4.340 0.003 0.000 0.216 349 R C -0.519 175.792 176.300 0.018 0.000 1.557 349 R CA -0.295 55.811 56.100 0.010 0.000 0.970 349 R CB 1.682 31.987 30.300 0.009 0.000 2.255 349 R HN 0.574 nan 8.270 nan 0.000 0.527 350 T N 0.095 114.664 114.554 0.026 0.000 2.982 350 T HA 0.182 4.534 4.350 0.003 0.000 0.321 350 T C 0.185 174.910 174.700 0.042 0.000 1.229 350 T CA -0.651 61.467 62.100 0.029 0.000 1.044 350 T CB 2.110 70.992 68.868 0.024 0.000 1.184 350 T HN 0.368 nan 8.240 nan 0.000 0.477 351 K N 0.953 121.377 120.400 0.041 0.000 2.034 351 K HA -0.223 4.099 4.320 0.003 0.000 0.214 351 K C 1.516 178.154 176.600 0.062 0.000 1.051 351 K CA 2.204 58.521 56.287 0.051 0.000 0.931 351 K CB -0.088 32.431 32.500 0.032 0.000 0.715 351 K HN 0.551 nan 8.250 nan 0.000 0.446 352 D N 0.458 120.884 120.400 0.044 0.000 2.178 352 D HA -0.136 4.506 4.640 0.003 0.000 0.202 352 D C 1.835 178.175 176.300 0.067 0.000 0.974 352 D CA 1.263 55.291 54.000 0.047 0.000 0.841 352 D CB 0.161 40.976 40.800 0.025 0.000 0.953 352 D HN 0.237 nan 8.370 nan 0.000 0.478 353 Q N -0.669 119.164 119.800 0.056 0.000 2.079 353 Q HA -0.101 4.241 4.340 0.003 0.000 0.200 353 Q C 2.044 178.085 176.000 0.068 0.000 0.974 353 Q CA 0.742 56.577 55.803 0.053 0.000 0.840 353 Q CB -0.077 28.683 28.738 0.038 0.000 0.898 353 Q HN 0.282 nan 8.270 nan 0.000 0.430 354 L N -0.126 121.145 121.223 0.080 0.000 2.072 354 L HA -0.075 4.267 4.340 0.003 0.000 0.205 354 L C 1.959 178.873 176.870 0.073 0.000 1.079 354 L CA 1.504 56.394 54.840 0.083 0.000 0.752 354 L CB -0.557 41.563 42.059 0.101 0.000 0.906 354 L HN 0.122 nan 8.230 nan 0.000 0.436 355 F N 0.916 120.851 119.950 -0.024 0.000 2.134 355 F HA -0.075 4.454 4.527 0.003 0.000 0.299 355 F C -0.531 175.256 175.800 -0.022 0.000 1.097 355 F CA 1.286 59.252 58.000 -0.056 0.000 1.264 355 F CB -1.356 37.607 39.000 -0.062 0.000 1.001 355 F HN 0.163 nan 8.300 nan 0.000 0.479 356 P HA -0.215 nan 4.420 nan 0.000 0.215 356 P C 2.088 179.376 177.300 -0.020 0.000 1.157 356 P CA 1.790 64.938 63.100 0.079 0.000 0.874 356 P CB -0.170 31.586 31.700 0.093 0.000 0.790 357 L N -1.135 120.087 121.223 -0.002 0.000 2.042 357 L HA -0.219 4.123 4.340 0.003 0.000 0.210 357 L C 2.501 179.374 176.870 0.006 0.000 1.076 357 L CA 1.879 56.729 54.840 0.016 0.000 0.749 357 L CB -1.288 40.789 42.059 0.029 0.000 0.893 357 L HN -0.021 nan 8.230 nan 0.000 0.432 358 A N 0.053 122.800 122.820 -0.121 0.000 1.873 358 A HA -0.241 4.081 4.320 0.003 0.000 0.215 358 A C 2.416 179.874 177.584 -0.211 0.000 1.186 358 A CA 1.871 53.798 52.037 -0.183 0.000 0.616 358 A CB -0.458 18.186 19.000 -0.594 0.000 0.823 358 A HN 0.322 nan 8.150 nan 0.000 0.442 359 K N -0.166 119.954 120.400 -0.467 0.000 2.032 359 K HA -0.235 4.087 4.320 0.003 0.000 0.209 359 K C 2.109 178.694 176.600 -0.025 0.000 1.048 359 K CA 1.793 57.894 56.287 -0.310 0.000 0.927 359 K CB -0.216 32.120 32.500 -0.273 0.000 0.712 359 K HN 0.630 nan 8.250 nan 0.000 0.441 360 E N -0.202 120.009 120.200 0.019 0.000 2.038 360 E HA -0.236 4.116 4.350 0.003 0.000 0.195 360 E C 1.950 178.627 176.600 0.128 0.000 1.000 360 E CA 1.444 57.897 56.400 0.088 0.000 0.803 360 E CB -0.274 29.477 29.700 0.086 0.000 0.750 360 E HN 0.375 nan 8.360 nan 0.000 0.448 361 F N 1.465 121.432 119.950 0.028 0.000 2.095 361 F HA -0.195 4.334 4.527 0.003 0.000 0.298 361 F C 2.039 177.878 175.800 0.065 0.000 1.104 361 F CA 1.510 59.546 58.000 0.061 0.000 1.232 361 F CB -0.401 38.639 39.000 0.067 0.000 0.987 361 F HN 0.008 nan 8.300 nan 0.000 0.475 362 L N 0.064 121.273 121.223 -0.023 0.000 2.042 362 L HA -0.247 4.095 4.340 0.003 0.000 0.210 362 L C 2.246 179.114 176.870 -0.002 0.000 1.076 362 L CA 1.485 56.311 54.840 -0.024 0.000 0.749 362 L CB -0.921 41.238 42.059 0.166 0.000 0.893 362 L HN 0.125 nan 8.230 nan 0.000 0.432 363 D N -0.190 120.267 120.400 0.095 0.000 2.092 363 D HA -0.216 4.426 4.640 0.003 0.000 0.193 363 D C 2.260 178.603 176.300 0.072 0.000 0.994 363 D CA 1.239 55.376 54.000 0.228 0.000 0.828 363 D CB -0.306 40.730 40.800 0.393 0.000 0.963 363 D HN 0.390 nan 8.370 nan 0.000 0.450 364 Q N -0.586 119.174 119.800 -0.066 0.000 2.014 364 Q HA -0.236 4.106 4.340 0.003 0.000 0.207 364 Q C 2.208 177.971 176.000 -0.396 0.000 0.993 364 Q CA 1.608 57.316 55.803 -0.157 0.000 0.850 364 Q CB -0.434 28.249 28.738 -0.092 0.000 0.916 364 Q HN 0.385 nan 8.270 nan 0.000 0.417 365 Y N 0.144 119.905 120.300 -0.899 0.000 2.081 365 Y HA -0.326 4.226 4.550 0.003 0.000 0.280 365 Y C 1.862 177.268 175.900 -0.825 0.000 1.163 365 Y CA 1.742 59.036 58.100 -1.343 0.000 1.135 365 Y CB -0.604 36.987 38.460 -1.448 0.000 0.970 365 Y HN 0.127 nan 8.280 nan 0.000 0.498 366 Y N -0.931 118.956 120.300 -0.689 0.000 2.242 366 Y HA -0.200 4.352 4.550 0.003 0.000 0.291 366 Y C 3.089 178.758 175.900 -0.385 0.000 1.137 366 Y CA 1.754 59.460 58.100 -0.655 0.000 1.181 366 Y CB -0.693 37.225 38.460 -0.903 0.000 0.989 366 Y HN 0.178 nan 8.280 nan 0.000 0.527 367 S N -0.606 115.051 115.700 -0.071 0.000 2.368 367 S HA -0.230 4.242 4.470 0.003 0.000 0.225 367 S C 2.374 176.875 174.600 -0.166 0.000 1.030 367 S CA 1.559 59.723 58.200 -0.061 0.000 0.999 367 S CB -0.667 62.438 63.200 -0.158 0.000 0.844 367 S HN 0.605 nan 8.310 nan 0.000 0.459 368 S N 1.756 117.292 115.700 -0.274 0.000 2.399 368 S HA -0.069 4.403 4.470 0.003 0.000 0.231 368 S C 1.741 176.198 174.600 -0.238 0.000 1.022 368 S CA 1.196 59.277 58.200 -0.198 0.000 0.983 368 S CB -0.853 62.270 63.200 -0.129 0.000 0.803 368 S HN 0.778 nan 8.310 nan 0.000 0.480 369 I N -2.624 117.690 120.570 -0.427 0.000 3.883 369 I HA 0.378 4.550 4.170 0.003 0.000 0.326 369 I C 0.065 176.072 176.117 -0.182 0.000 1.283 369 I CA -0.298 60.795 61.300 -0.345 0.000 1.161 369 I CB -0.394 37.269 38.000 -0.561 0.000 1.012 369 I HN 0.062 nan 8.210 nan 0.000 0.421 370 K N 1.781 122.104 120.400 -0.128 0.000 3.200 370 K HA -0.101 4.221 4.320 0.003 0.000 0.272 370 K C -0.327 176.280 176.600 0.012 0.000 1.150 370 K CA 0.260 56.525 56.287 -0.037 0.000 0.801 370 K CB -1.262 31.219 32.500 -0.032 0.000 1.269 370 K HN 0.445 nan 8.250 nan 0.000 0.500 371 R N 0.269 120.796 120.500 0.045 0.000 2.690 371 R HA 0.161 4.503 4.340 0.003 0.000 0.419 371 R C -0.268 176.129 176.300 0.162 0.000 1.090 371 R CA -0.436 55.733 56.100 0.116 0.000 1.064 371 R CB -0.174 30.239 30.300 0.189 0.000 1.391 371 R HN 0.153 nan 8.270 nan 0.000 0.586 372 F N 1.503 121.471 119.950 0.030 0.000 2.571 372 F HA 0.265 4.794 4.527 0.004 0.000 0.384 372 F C 1.454 177.361 175.800 0.179 0.000 1.058 372 F CA 1.696 59.764 58.000 0.112 0.000 1.200 372 F CB 0.614 39.637 39.000 0.039 0.000 1.077 372 F HN 0.591 nan 8.300 nan 0.000 0.558 373 G N 3.071 111.769 108.800 -0.170 0.000 2.205 373 G HA2 -0.306 3.656 3.960 0.003 0.000 0.261 373 G HA3 -0.306 3.656 3.960 0.003 0.000 0.261 373 G C 0.436 175.223 174.900 -0.188 0.000 0.980 373 G CA 0.326 45.223 45.100 -0.339 0.000 0.632 373 G HN 1.188 nan 8.290 nan 0.000 0.533 374 S N -0.207 115.447 115.700 -0.077 0.000 2.587 374 S HA 0.357 4.829 4.470 0.003 0.000 0.260 374 S C 1.427 175.955 174.600 -0.120 0.000 1.353 374 S CA 0.838 59.001 58.200 -0.062 0.000 0.995 374 S CB 1.449 64.649 63.200 -0.000 0.000 0.912 374 S HN 0.520 nan 8.310 nan 0.000 0.568 375 K N 0.866 121.218 120.400 -0.081 0.000 2.026 375 K HA -0.126 4.196 4.320 0.003 0.000 0.208 375 K C 2.389 178.933 176.600 -0.094 0.000 1.048 375 K CA 1.264 57.499 56.287 -0.088 0.000 0.929 375 K CB -0.981 31.489 32.500 -0.049 0.000 0.713 375 K HN 0.773 nan 8.250 nan 0.000 0.439 376 A N 0.996 123.785 122.820 -0.051 0.000 1.903 376 A HA -0.294 4.028 4.320 0.003 0.000 0.219 376 A C 2.056 179.520 177.584 -0.199 0.000 1.191 376 A CA 2.130 54.158 52.037 -0.016 0.000 0.638 376 A CB -1.200 17.872 19.000 0.119 0.000 0.823 376 A HN 0.676 nan 8.150 nan 0.000 0.451 377 H N -1.458 117.217 119.070 -0.658 0.000 2.290 377 H HA -0.150 4.408 4.556 0.003 0.000 0.298 377 H C 2.148 177.104 175.328 -0.620 0.000 1.087 377 H CA 1.624 56.919 56.048 -1.255 0.000 1.291 377 H CB -0.082 29.050 29.762 -1.051 0.000 1.369 377 H HN 0.367 nan 8.280 nan 0.000 0.492 378 M N 0.856 120.217 119.600 -0.398 0.000 2.086 378 M HA -0.154 4.328 4.480 0.003 0.000 0.261 378 M C 1.793 177.989 176.300 -0.173 0.000 1.067 378 M CA 1.094 56.193 55.300 -0.335 0.000 1.116 378 M CB -0.819 31.616 32.600 -0.274 0.000 1.348 378 M HN 0.361 nan 8.290 nan 0.000 0.407 379 D N 0.109 120.436 120.400 -0.122 0.000 2.106 379 D HA -0.201 4.441 4.640 0.003 0.000 0.191 379 D C 2.055 178.348 176.300 -0.012 0.000 0.997 379 D CA 1.540 55.509 54.000 -0.051 0.000 0.834 379 D CB -0.403 40.382 40.800 -0.025 0.000 0.956 379 D HN 0.230 nan 8.370 nan 0.000 0.448 380 R N 0.632 121.135 120.500 0.005 0.000 2.083 380 R HA -0.133 4.209 4.340 0.003 0.000 0.237 380 R C 2.257 178.598 176.300 0.069 0.000 1.137 380 R CA 0.795 56.947 56.100 0.086 0.000 0.951 380 R CB -0.817 29.609 30.300 0.210 0.000 0.851 380 R HN 0.091 nan 8.270 nan 0.000 0.434 381 L N 1.149 122.385 121.223 0.022 0.000 1.997 381 L HA -0.225 4.117 4.340 0.003 0.000 0.216 381 L C 2.224 179.154 176.870 0.101 0.000 1.074 381 L CA 2.501 57.364 54.840 0.037 0.000 0.763 381 L CB -1.327 40.696 42.059 -0.062 0.000 0.890 381 L HN 0.396 nan 8.230 nan 0.000 0.434 382 E N -0.069 120.151 120.200 0.034 0.000 2.058 382 E HA -0.266 4.086 4.350 0.003 0.000 0.194 382 E C 2.111 178.740 176.600 0.048 0.000 0.997 382 E CA 1.909 58.326 56.400 0.028 0.000 0.801 382 E CB -0.254 29.437 29.700 -0.016 0.000 0.746 382 E HN 0.528 nan 8.360 nan 0.000 0.450 383 E N -0.299 119.930 120.200 0.049 0.000 2.012 383 E HA -0.211 4.141 4.350 0.003 0.000 0.197 383 E C 2.116 178.760 176.600 0.074 0.000 1.007 383 E CA 2.053 58.488 56.400 0.059 0.000 0.816 383 E CB -0.193 29.548 29.700 0.069 0.000 0.762 383 E HN 0.212 nan 8.360 nan 0.000 0.451 384 V N 2.319 122.277 119.914 0.073 0.000 2.278 384 V HA -0.376 3.746 4.120 0.003 0.000 0.251 384 V C 2.483 178.619 176.094 0.071 0.000 1.062 384 V CA 2.285 64.590 62.300 0.007 0.000 1.038 384 V CB -1.085 30.638 31.823 -0.167 0.000 0.646 384 V HN 0.477 nan 8.190 nan 0.000 0.447 385 N N 0.216 119.065 118.700 0.249 0.000 2.011 385 N HA -0.296 4.446 4.740 0.003 0.000 0.199 385 N C 1.974 177.522 175.510 0.064 0.000 1.047 385 N CA 2.211 55.432 53.050 0.285 0.000 0.863 385 N CB -0.133 38.414 38.487 0.101 0.000 1.056 385 N HN 0.506 nan 8.380 nan 0.000 0.427 386 K N 0.585 121.004 120.400 0.032 0.000 2.063 386 K HA -0.203 4.119 4.320 0.003 0.000 0.208 386 K C 2.111 178.731 176.600 0.033 0.000 1.048 386 K CA 1.512 57.806 56.287 0.011 0.000 0.928 386 K CB -0.218 32.288 32.500 0.010 0.000 0.713 386 K HN 0.386 nan 8.250 nan 0.000 0.442 387 E N 1.016 121.252 120.200 0.060 0.000 2.085 387 E HA -0.203 4.149 4.350 0.003 0.000 0.194 387 E C 1.916 178.570 176.600 0.090 0.000 0.994 387 E CA 1.146 57.594 56.400 0.081 0.000 0.801 387 E CB -0.026 29.746 29.700 0.120 0.000 0.743 387 E HN 0.264 nan 8.360 nan 0.000 0.453 388 I N 0.691 121.316 120.570 0.091 0.000 2.252 388 I HA -0.221 3.951 4.170 0.003 0.000 0.245 388 I C 2.548 178.702 176.117 0.062 0.000 1.102 388 I CA 1.183 62.542 61.300 0.098 0.000 1.385 388 I CB -0.254 37.814 38.000 0.113 0.000 1.064 388 I HN 0.134 nan 8.210 nan 0.000 0.414 389 E N 0.924 121.144 120.200 0.033 0.000 2.077 389 E HA -0.225 4.127 4.350 0.003 0.000 0.193 389 E C 2.251 178.858 176.600 0.013 0.000 0.989 389 E CA 1.903 58.306 56.400 0.004 0.000 0.800 389 E CB -0.184 29.500 29.700 -0.027 0.000 0.746 389 E HN 0.376 nan 8.360 nan 0.000 0.452 390 S N -1.236 114.477 115.700 0.022 0.000 2.348 390 S HA -0.098 4.374 4.470 0.003 0.000 0.219 390 S C 2.025 176.642 174.600 0.029 0.000 1.033 390 S CA 1.936 60.149 58.200 0.022 0.000 0.974 390 S CB -0.679 62.536 63.200 0.025 0.000 0.868 390 S HN 0.454 nan 8.310 nan 0.000 0.459 391 T N -1.351 113.229 114.554 0.043 0.000 3.069 391 T HA 0.259 4.611 4.350 0.003 0.000 0.252 391 T C 1.028 175.756 174.700 0.046 0.000 1.053 391 T CA 1.007 63.133 62.100 0.043 0.000 0.964 391 T CB -0.288 68.612 68.868 0.053 0.000 1.005 391 T HN 1.315 nan 8.240 nan 0.000 0.532 392 S N -1.034 114.699 115.700 0.054 0.000 3.380 392 S HA -0.208 4.264 4.470 0.003 0.000 0.300 392 S C 0.270 174.916 174.600 0.077 0.000 1.255 392 S CA 1.346 59.580 58.200 0.057 0.000 0.963 392 S CB -2.828 60.394 63.200 0.036 0.000 1.106 392 S HN 1.067 nan 8.310 nan 0.000 0.629 393 T N -0.494 114.127 114.554 0.111 0.000 2.630 393 T HA 0.709 5.061 4.350 0.003 0.000 0.300 393 T C -1.497 173.384 174.700 0.302 0.000 1.261 393 T CA 0.017 62.213 62.100 0.159 0.000 1.060 393 T CB 1.094 69.990 68.868 0.048 0.000 1.670 393 T HN 1.523 nan 8.240 nan 0.000 0.473 394 Y N -0.930 119.365 120.300 -0.009 0.000 2.818 394 Y HA 0.759 5.311 4.550 0.003 0.000 0.341 394 Y C -1.919 173.980 175.900 -0.000 0.000 1.283 394 Y CA -1.302 56.802 58.100 0.008 0.000 1.075 394 Y CB 0.759 39.235 38.460 0.027 0.000 1.370 394 Y HN 0.444 nan 8.280 nan 0.000 0.448 395 Q N 1.980 121.740 119.800 -0.066 0.000 2.377 395 Q HA 0.546 4.888 4.340 0.003 0.000 0.271 395 Q C -1.238 174.716 176.000 -0.076 0.000 1.077 395 Q CA -0.878 54.845 55.803 -0.134 0.000 0.820 395 Q CB 3.127 31.855 28.738 -0.018 0.000 1.347 395 Q HN 0.752 nan 8.270 nan 0.000 0.444 396 L N 1.868 123.029 121.223 -0.104 0.000 2.312 396 L HA 0.357 4.699 4.340 0.003 0.000 0.281 396 L C 0.600 177.462 176.870 -0.013 0.000 1.070 396 L CA -0.964 53.858 54.840 -0.030 0.000 0.805 396 L CB 0.540 42.561 42.059 -0.064 0.000 1.174 396 L HN 0.208 nan 8.230 nan 0.000 0.434 397 K N 1.609 122.009 120.400 0.001 0.000 2.440 397 K HA -0.040 4.282 4.320 0.003 0.000 0.270 397 K C 0.468 177.035 176.600 -0.055 0.000 0.980 397 K CA -0.025 56.249 56.287 -0.020 0.000 0.953 397 K CB 0.614 33.100 32.500 -0.024 0.000 0.925 397 K HN 0.477 nan 8.250 nan 0.000 0.497 398 D N 0.883 121.258 120.400 -0.041 0.000 2.158 398 D HA -0.161 4.481 4.640 0.003 0.000 0.197 398 D C 1.697 177.964 176.300 -0.055 0.000 0.995 398 D CA 2.142 56.112 54.000 -0.050 0.000 0.846 398 D CB -0.151 40.631 40.800 -0.030 0.000 0.941 398 D HN 0.744 nan 8.370 nan 0.000 0.456 399 T N -1.084 113.435 114.554 -0.057 0.000 2.746 399 T HA -0.152 4.200 4.350 0.003 0.000 0.267 399 T C 1.786 176.401 174.700 -0.141 0.000 1.039 399 T CA 1.205 63.277 62.100 -0.047 0.000 1.142 399 T CB -0.449 68.420 68.868 0.001 0.000 0.866 399 T HN 0.247 nan 8.240 nan 0.000 0.444 400 E N 1.017 121.028 120.200 -0.315 0.000 2.077 400 E HA -0.022 4.330 4.350 0.003 0.000 0.193 400 E C 2.150 178.775 176.600 0.041 0.000 0.989 400 E CA 0.964 57.181 56.400 -0.305 0.000 0.800 400 E CB -0.347 29.229 29.700 -0.207 0.000 0.746 400 E HN 0.300 nan 8.360 nan 0.000 0.452 401 L N 1.210 122.404 121.223 -0.047 0.000 2.042 401 L HA -0.181 4.161 4.340 0.003 0.000 0.210 401 L C 2.079 178.916 176.870 -0.055 0.000 1.076 401 L CA 1.557 56.335 54.840 -0.104 0.000 0.749 401 L CB -0.203 41.749 42.059 -0.177 0.000 0.893 401 L HN 0.117 nan 8.230 nan 0.000 0.432 402 I N -1.835 118.728 120.570 -0.011 0.000 2.179 402 I HA -0.344 3.828 4.170 0.003 0.000 0.242 402 I C 2.395 178.599 176.117 0.146 0.000 1.088 402 I CA 1.752 63.071 61.300 0.032 0.000 1.357 402 I CB -0.542 37.475 38.000 0.029 0.000 1.051 402 I HN 0.350 nan 8.210 nan 0.000 0.409 403 Y N 1.780 122.137 120.300 0.096 0.000 2.128 403 Y HA -0.251 4.301 4.550 0.003 0.000 0.284 403 Y C 2.403 178.448 175.900 0.241 0.000 1.154 403 Y CA 1.810 60.026 58.100 0.193 0.000 1.149 403 Y CB -0.807 37.745 38.460 0.154 0.000 0.976 403 Y HN 0.098 nan 8.280 nan 0.000 0.505 404 G N -0.108 108.903 108.800 0.351 0.000 2.446 404 G HA2 -0.293 3.669 3.960 0.003 0.000 0.217 404 G HA3 -0.293 3.669 3.960 0.003 0.000 0.217 404 G C 1.801 176.695 174.900 -0.010 0.000 1.168 404 G CA 1.236 46.453 45.100 0.194 0.000 0.771 404 G HN 0.650 nan 8.290 nan 0.000 0.551 405 A N 1.008 123.807 122.820 -0.035 0.000 1.851 405 A HA -0.052 4.270 4.320 0.003 0.000 0.216 405 A C 2.287 179.934 177.584 0.105 0.000 1.195 405 A CA 2.111 54.123 52.037 -0.042 0.000 0.622 405 A CB -0.545 18.432 19.000 -0.038 0.000 0.831 405 A HN 0.351 nan 8.150 nan 0.000 0.444 406 K N -1.422 119.096 120.400 0.196 0.000 2.127 406 K HA -0.256 4.066 4.320 0.003 0.000 0.208 406 K C 1.910 178.681 176.600 0.284 0.000 1.047 406 K CA 2.096 58.604 56.287 0.369 0.000 0.927 406 K CB -0.354 32.385 32.500 0.400 0.000 0.716 406 K HN 0.672 nan 8.250 nan 0.000 0.450 407 H N -0.785 118.242 119.070 -0.072 0.000 2.512 407 H HA 0.120 4.678 4.556 0.003 0.000 0.279 407 H C 1.755 176.962 175.328 -0.203 0.000 0.999 407 H CA 0.881 56.756 56.048 -0.289 0.000 1.283 407 H CB 0.152 29.618 29.762 -0.494 0.000 1.421 407 H HN 0.255 nan 8.280 nan 0.000 0.554 408 A N 0.098 122.867 122.820 -0.084 0.000 1.929 408 A HA -0.159 4.163 4.320 0.003 0.000 0.216 408 A C 1.973 179.580 177.584 0.039 0.000 1.176 408 A CA 1.097 52.980 52.037 -0.258 0.000 0.628 408 A CB -0.803 17.706 19.000 -0.818 0.000 0.816 408 A HN 0.573 nan 8.150 nan 0.000 0.444 409 W N 1.074 122.404 121.300 0.051 0.000 2.355 409 W HA -0.096 4.566 4.660 0.003 0.000 0.309 409 W C 2.233 178.720 176.519 -0.053 0.000 1.206 409 W CA 1.483 58.900 57.345 0.119 0.000 1.284 409 W CB -0.587 28.934 29.460 0.102 0.000 1.145 409 W HN 0.312 nan 8.180 nan 0.000 0.502 410 R N 0.270 120.681 120.500 -0.149 0.000 2.152 410 R HA -0.155 4.187 4.340 0.003 0.000 0.232 410 R C 1.087 177.177 176.300 -0.351 0.000 1.117 410 R CA 1.523 57.263 56.100 -0.600 0.000 0.981 410 R CB -0.394 29.085 30.300 -1.368 0.000 0.870 410 R HN 0.132 nan 8.270 nan 0.000 0.451 411 N N -0.113 118.473 118.700 -0.189 0.000 2.236 411 N HA 0.056 4.798 4.740 0.003 0.000 0.196 411 N C -0.470 175.001 175.510 -0.065 0.000 1.114 411 N CA 0.271 53.239 53.050 -0.136 0.000 0.859 411 N CB 0.941 39.361 38.487 -0.111 0.000 0.982 411 N HN 0.079 nan 8.380 nan 0.000 0.493 412 A N 1.189 124.025 122.820 0.026 0.000 2.639 412 A HA 0.146 4.468 4.320 0.003 0.000 0.295 412 A C 1.435 179.013 177.584 -0.009 0.000 1.443 412 A CA -0.156 51.905 52.037 0.040 0.000 1.117 412 A CB -0.393 18.685 19.000 0.130 0.000 1.098 412 A HN 0.279 nan 8.150 nan 0.000 0.552 413 S N 2.475 118.132 115.700 -0.071 0.000 2.465 413 S HA -0.181 4.291 4.470 0.003 0.000 0.241 413 S C 1.421 175.990 174.600 -0.052 0.000 1.000 413 S CA 1.196 59.357 58.200 -0.066 0.000 0.964 413 S CB -0.220 62.908 63.200 -0.120 0.000 0.763 413 S HN 0.766 nan 8.310 nan 0.000 0.512 414 R N -0.287 120.151 120.500 -0.104 0.000 2.317 414 R HA 0.269 4.611 4.340 0.003 0.000 0.208 414 R C 0.071 176.391 176.300 0.033 0.000 0.914 414 R CA -0.021 56.035 56.100 -0.073 0.000 1.060 414 R CB -0.130 29.937 30.300 -0.389 0.000 1.015 414 R HN 0.428 nan 8.270 nan 0.000 0.498 415 C N 0.555 119.859 119.300 0.007 0.000 2.255 415 C HA 0.237 4.699 4.460 0.003 0.000 0.326 415 C C 1.906 176.859 174.990 -0.062 0.000 1.258 415 C CA -0.710 58.332 59.018 0.040 0.000 1.676 415 C CB 0.559 28.390 27.740 0.150 0.000 2.314 415 C HN 0.298 nan 8.230 nan 0.000 0.509 416 V N 6.213 126.040 119.914 -0.144 0.000 3.129 416 V HA 0.158 4.280 4.120 0.003 0.000 0.259 416 V C 1.944 178.053 176.094 0.026 0.000 1.116 416 V CA 2.390 64.509 62.300 -0.302 0.000 1.127 416 V CB -0.243 31.421 31.823 -0.265 0.000 0.742 416 V HN 1.086 nan 8.190 nan 0.000 0.474 417 G N -0.532 108.317 108.800 0.082 0.000 2.848 417 G HA2 -0.097 3.865 3.960 0.003 0.000 0.208 417 G HA3 -0.097 3.865 3.960 0.003 0.000 0.208 417 G C 1.439 176.395 174.900 0.093 0.000 1.152 417 G CA -0.072 45.099 45.100 0.118 0.000 0.789 417 G HN 0.482 nan 8.290 nan 0.000 0.531 418 R N -0.154 120.357 120.500 0.018 0.000 2.355 418 R HA 0.072 4.414 4.340 0.003 0.000 0.219 418 R C 2.043 177.840 176.300 -0.838 0.000 1.107 418 R CA 0.233 56.091 56.100 -0.404 0.000 1.021 418 R CB -0.285 29.882 30.300 -0.221 0.000 0.852 418 R HN 0.439 nan 8.270 nan 0.000 0.475 419 I N 0.914 121.090 120.570 -0.657 0.000 2.700 419 I HA -0.244 3.928 4.170 0.003 0.000 0.261 419 I C 1.232 177.171 176.117 -0.296 0.000 1.219 419 I CA 1.286 62.296 61.300 -0.483 0.000 1.463 419 I CB 0.139 38.086 38.000 -0.089 0.000 1.092 419 I HN 0.228 nan 8.210 nan 0.000 0.452 420 Q N 0.448 120.042 119.800 -0.343 0.000 2.360 420 Q HA -0.087 4.255 4.340 0.003 0.000 0.202 420 Q C 1.633 177.157 176.000 -0.795 0.000 0.915 420 Q CA 0.312 55.924 55.803 -0.317 0.000 0.943 420 Q CB -0.129 28.623 28.738 0.025 0.000 1.064 420 Q HN 0.786 nan 8.270 nan 0.000 0.511 421 W N 1.322 121.855 121.300 -1.279 0.000 2.331 421 W HA -0.220 4.442 4.660 0.003 0.000 0.291 421 W C 1.372 177.495 176.519 -0.661 0.000 1.214 421 W CA 1.503 57.838 57.345 -1.683 0.000 1.228 421 W CB -1.081 27.638 29.460 -1.235 0.000 1.135 421 W HN 0.131 nan 8.180 nan 0.000 0.537 422 S N 1.435 116.174 115.700 -1.602 0.000 2.387 422 S HA -0.091 4.381 4.470 0.003 0.000 0.226 422 S C 0.854 175.143 174.600 -0.519 0.000 1.026 422 S CA 0.692 58.083 58.200 -1.348 0.000 0.972 422 S CB -0.586 61.809 63.200 -1.342 0.000 0.814 422 S HN 0.265 nan 8.310 nan 0.000 0.477 423 K N 1.860 122.066 120.400 -0.323 0.000 2.184 423 K HA 0.523 4.845 4.320 0.003 0.000 0.259 423 K C -1.125 175.529 176.600 0.091 0.000 1.119 423 K CA -0.253 55.982 56.287 -0.085 0.000 0.991 423 K CB 0.573 33.055 32.500 -0.030 0.000 1.522 423 K HN 0.255 nan 8.250 nan 0.000 0.405 424 L N 1.538 122.810 121.223 0.082 0.000 2.409 424 L HA 0.301 4.643 4.340 0.003 0.000 0.272 424 L C -1.202 175.646 176.870 -0.037 0.000 0.980 424 L CA -0.661 54.262 54.840 0.138 0.000 0.826 424 L CB 1.930 44.167 42.059 0.296 0.000 1.268 424 L HN 0.318 nan 8.230 nan 0.000 0.407 425 Q N 3.195 122.915 119.800 -0.132 0.000 2.295 425 Q HA 0.521 4.863 4.340 0.003 0.000 0.259 425 Q C -1.536 174.091 176.000 -0.622 0.000 0.976 425 Q CA 0.023 55.578 55.803 -0.413 0.000 0.923 425 Q CB 1.164 29.570 28.738 -0.553 0.000 1.185 425 Q HN 0.556 nan 8.270 nan 0.000 0.410 426 V N 6.147 125.714 119.914 -0.578 0.000 2.384 426 V HA 0.440 4.562 4.120 0.003 0.000 0.287 426 V C -0.851 174.921 176.094 -0.537 0.000 1.020 426 V CA -0.603 61.417 62.300 -0.466 0.000 0.850 426 V CB 0.686 32.370 31.823 -0.232 0.000 0.987 426 V HN 0.622 nan 8.190 nan 0.000 0.436 427 F N 2.567 122.397 119.950 -0.199 0.000 2.411 427 F HA 0.397 4.927 4.527 0.003 0.000 0.352 427 F C 0.457 176.094 175.800 -0.272 0.000 1.123 427 F CA -1.316 56.562 58.000 -0.204 0.000 1.044 427 F CB 1.140 40.036 39.000 -0.172 0.000 1.135 427 F HN 0.405 nan 8.300 nan 0.000 0.461 428 D N 3.235 123.610 120.400 -0.041 0.000 2.393 428 D HA 0.364 5.006 4.640 0.003 0.000 0.232 428 D C 0.105 176.229 176.300 -0.293 0.000 1.192 428 D CA 0.134 54.025 54.000 -0.183 0.000 0.882 428 D CB 1.059 41.794 40.800 -0.109 0.000 1.038 428 D HN 0.622 nan 8.370 nan 0.000 0.499 429 A N 4.604 127.036 122.820 -0.647 0.000 2.708 429 A HA 0.163 4.485 4.320 0.003 0.000 0.293 429 A C 1.627 178.835 177.584 -0.627 0.000 1.303 429 A CA -0.398 50.956 52.037 -1.139 0.000 0.949 429 A CB -0.006 17.632 19.000 -2.270 0.000 1.121 429 A HN 0.507 nan 8.150 nan 0.000 0.542 430 R N 0.486 120.777 120.500 -0.348 0.000 2.280 430 R HA -0.089 4.253 4.340 0.003 0.000 0.207 430 R C 0.736 176.967 176.300 -0.115 0.000 1.043 430 R CA 1.235 57.212 56.100 -0.205 0.000 1.006 430 R CB 0.046 30.276 30.300 -0.117 0.000 0.885 430 R HN 0.684 nan 8.270 nan 0.000 0.467 431 D N -0.656 119.711 120.400 -0.055 0.000 2.340 431 D HA -0.064 4.579 4.640 0.003 0.000 0.220 431 D C 0.388 176.755 176.300 0.112 0.000 1.039 431 D CA -0.179 53.848 54.000 0.045 0.000 0.866 431 D CB -0.509 40.342 40.800 0.085 0.000 0.913 431 D HN -0.005 nan 8.370 nan 0.000 0.523 432 C N 0.994 120.341 119.300 0.079 0.000 2.605 432 C HA 0.508 4.970 4.460 0.003 0.000 0.404 432 C C 1.788 176.952 174.990 0.291 0.000 1.284 432 C CA 0.689 59.850 59.018 0.238 0.000 2.199 432 C CB 0.264 28.180 27.740 0.293 0.000 2.647 432 C HN 0.567 nan 8.230 nan 0.000 0.604 433 T N -0.073 114.714 114.554 0.388 0.000 2.993 433 T HA 0.259 4.611 4.350 0.003 0.000 0.260 433 T C 0.283 175.185 174.700 0.336 0.000 0.939 433 T CA 0.633 62.983 62.100 0.417 0.000 0.886 433 T CB -0.186 68.832 68.868 0.249 0.000 1.209 433 T HN 0.918 nan 8.240 nan 0.000 0.518 434 T N -1.646 113.094 114.554 0.310 0.000 2.887 434 T HA 0.817 5.169 4.350 0.003 0.000 0.292 434 T C 1.436 176.256 174.700 0.199 0.000 1.087 434 T CA -0.179 62.047 62.100 0.211 0.000 1.009 434 T CB 1.482 70.479 68.868 0.215 0.000 1.203 434 T HN 0.121 nan 8.240 nan 0.000 0.518 435 A N 0.256 123.168 122.820 0.153 0.000 1.902 435 A HA -0.050 4.272 4.320 0.003 0.000 0.217 435 A C 2.006 179.586 177.584 -0.007 0.000 1.181 435 A CA 1.986 54.082 52.037 0.099 0.000 0.623 435 A CB -1.567 17.557 19.000 0.206 0.000 0.818 435 A HN 1.019 nan 8.150 nan 0.000 0.443 436 H N -0.715 118.455 119.070 0.166 0.000 2.352 436 H HA -0.043 4.515 4.556 0.003 0.000 0.299 436 H C 2.393 177.758 175.328 0.062 0.000 1.097 436 H CA 1.707 57.820 56.048 0.108 0.000 1.311 436 H CB -0.366 29.534 29.762 0.230 0.000 1.377 436 H HN 0.491 nan 8.280 nan 0.000 0.504 437 G N 0.158 109.111 108.800 0.255 0.000 2.476 437 G HA2 -0.311 3.651 3.960 0.003 0.000 0.218 437 G HA3 -0.311 3.651 3.960 0.003 0.000 0.218 437 G C 1.645 176.737 174.900 0.320 0.000 1.164 437 G CA 1.235 46.493 45.100 0.263 0.000 0.768 437 G HN 0.296 nan 8.290 nan 0.000 0.560 438 M N -0.593 119.139 119.600 0.219 0.000 2.080 438 M HA 0.018 4.500 4.480 0.003 0.000 0.260 438 M C 2.332 178.663 176.300 0.052 0.000 1.068 438 M CA 1.387 56.760 55.300 0.122 0.000 1.109 438 M CB -0.433 32.019 32.600 -0.246 0.000 1.342 438 M HN 0.298 nan 8.290 nan 0.000 0.405 439 F N 1.258 120.975 119.950 -0.387 0.000 2.126 439 F HA -0.308 4.221 4.527 0.003 0.000 0.299 439 F C 2.098 177.790 175.800 -0.181 0.000 1.096 439 F CA 2.048 59.742 58.000 -0.511 0.000 1.255 439 F CB -0.230 38.055 39.000 -1.191 0.000 0.997 439 F HN 0.192 nan 8.300 nan 0.000 0.479 440 N N -0.585 118.004 118.700 -0.185 0.000 2.080 440 N HA -0.235 4.507 4.740 0.003 0.000 0.189 440 N C 1.852 177.225 175.510 -0.228 0.000 1.036 440 N CA 1.935 54.836 53.050 -0.249 0.000 0.846 440 N CB -0.794 37.615 38.487 -0.130 0.000 1.015 440 N HN 0.456 nan 8.380 nan 0.000 0.423 441 Y N 0.534 120.782 120.300 -0.085 0.000 2.114 441 Y HA -0.171 4.381 4.550 0.003 0.000 0.282 441 Y C 2.221 178.064 175.900 -0.095 0.000 1.165 441 Y CA 1.461 59.516 58.100 -0.076 0.000 1.148 441 Y CB -0.165 38.341 38.460 0.078 0.000 0.972 441 Y HN 0.138 nan 8.280 nan 0.000 0.504 442 I N -1.561 119.079 120.570 0.117 0.000 2.252 442 I HA -0.357 3.815 4.170 0.003 0.000 0.245 442 I C 2.351 178.403 176.117 -0.110 0.000 1.102 442 I CA 0.894 62.205 61.300 0.018 0.000 1.385 442 I CB -0.422 37.564 38.000 -0.023 0.000 1.064 442 I HN 0.337 nan 8.210 nan 0.000 0.414 443 C N 0.737 119.857 119.300 -0.301 0.000 2.413 443 C HA -0.152 4.310 4.460 0.003 0.000 0.276 443 C C 2.611 177.507 174.990 -0.157 0.000 1.248 443 C CA 0.909 59.743 59.018 -0.307 0.000 1.742 443 C CB -1.421 26.019 27.740 -0.501 0.000 2.017 443 C HN 0.553 nan 8.230 nan 0.000 0.481 444 N N -0.154 118.442 118.700 -0.173 0.000 2.120 444 N HA -0.136 4.606 4.740 0.003 0.000 0.188 444 N C 1.436 176.880 175.510 -0.111 0.000 1.024 444 N CA 1.476 54.418 53.050 -0.181 0.000 0.852 444 N CB -0.825 37.473 38.487 -0.314 0.000 1.003 444 N HN 0.765 nan 8.380 nan 0.000 0.424 445 H N 0.455 119.418 119.070 -0.179 0.000 2.293 445 H HA -0.028 4.530 4.556 0.003 0.000 0.300 445 H C 1.904 177.306 175.328 0.123 0.000 1.082 445 H CA 1.727 57.791 56.048 0.027 0.000 1.308 445 H CB 0.006 29.823 29.762 0.093 0.000 1.375 445 H HN -0.111 nan 8.280 nan 0.000 0.495 446 V N 0.973 121.061 119.914 0.290 0.000 2.282 446 V HA -0.304 3.818 4.120 0.003 0.000 0.249 446 V C 2.514 178.695 176.094 0.145 0.000 1.057 446 V CA 2.395 64.808 62.300 0.189 0.000 1.032 446 V CB -0.558 31.287 31.823 0.037 0.000 0.645 446 V HN 0.448 nan 8.190 nan 0.000 0.447 447 K N -1.102 119.354 120.400 0.093 0.000 2.031 447 K HA -0.208 4.114 4.320 0.003 0.000 0.205 447 K C 2.278 178.930 176.600 0.088 0.000 1.049 447 K CA 1.643 57.967 56.287 0.061 0.000 0.939 447 K CB -0.360 32.153 32.500 0.021 0.000 0.717 447 K HN 0.512 nan 8.250 nan 0.000 0.438 448 Y N 0.829 121.148 120.300 0.031 0.000 2.128 448 Y HA -0.239 4.313 4.550 0.003 0.000 0.284 448 Y C 1.939 177.892 175.900 0.087 0.000 1.154 448 Y CA 1.911 60.054 58.100 0.072 0.000 1.149 448 Y CB -0.408 38.148 38.460 0.160 0.000 0.976 448 Y HN 0.161 nan 8.280 nan 0.000 0.505 449 A N -0.699 122.228 122.820 0.180 0.000 1.897 449 A HA -0.124 4.198 4.320 0.003 0.000 0.215 449 A C 2.203 179.809 177.584 0.038 0.000 1.181 449 A CA 2.064 54.168 52.037 0.112 0.000 0.620 449 A CB -1.291 17.857 19.000 0.246 0.000 0.821 449 A HN 0.514 nan 8.150 nan 0.000 0.443 450 T N -0.316 114.274 114.554 0.060 0.000 2.674 450 T HA -0.149 4.203 4.350 0.003 0.000 0.265 450 T C 1.031 175.722 174.700 -0.015 0.000 1.039 450 T CA 1.218 63.344 62.100 0.044 0.000 1.150 450 T CB -0.548 68.349 68.868 0.048 0.000 0.864 450 T HN 0.746 nan 8.240 nan 0.000 0.427 451 N N 0.789 119.452 118.700 -0.060 0.000 2.740 451 N HA -0.266 4.476 4.740 0.003 0.000 0.248 451 N C -0.490 174.983 175.510 -0.062 0.000 1.062 451 N CA 0.598 53.588 53.050 -0.100 0.000 0.704 451 N CB -0.735 37.649 38.487 -0.172 0.000 0.968 451 N HN 0.491 nan 8.380 nan 0.000 0.547 452 K N -2.585 117.792 120.400 -0.038 0.000 3.274 452 K HA -0.251 4.071 4.320 0.003 0.000 0.300 452 K C 0.933 177.510 176.600 -0.038 0.000 1.230 452 K CA 1.087 57.354 56.287 -0.034 0.000 0.884 452 K CB -1.734 30.743 32.500 -0.037 0.000 1.242 452 K HN 0.866 nan 8.250 nan 0.000 0.467 453 G N 0.586 109.368 108.800 -0.030 0.000 2.238 453 G HA2 -0.320 3.642 3.960 0.003 0.000 0.217 453 G HA3 -0.320 3.642 3.960 0.003 0.000 0.217 453 G C -0.140 174.740 174.900 -0.033 0.000 0.996 453 G CA 0.106 45.189 45.100 -0.029 0.000 0.632 453 G HN 0.449 nan 8.290 nan 0.000 0.503 454 N N 1.445 120.113 118.700 -0.053 0.000 2.968 454 N HA 0.412 5.154 4.740 0.003 0.000 0.271 454 N C 0.383 175.856 175.510 -0.060 0.000 1.174 454 N CA -0.807 52.195 53.050 -0.079 0.000 1.096 454 N CB -0.119 38.316 38.487 -0.088 0.000 1.403 454 N HN 0.087 nan 8.380 nan 0.000 0.522 455 L N 2.268 123.487 121.223 -0.007 0.000 2.543 455 L HA 0.051 4.393 4.340 0.003 0.000 0.285 455 L C 0.795 177.774 176.870 0.183 0.000 1.236 455 L CA 1.060 55.975 54.840 0.125 0.000 0.871 455 L CB 0.080 42.321 42.059 0.303 0.000 1.121 455 L HN 0.467 nan 8.230 nan 0.000 0.501 456 R N 1.115 121.718 120.500 0.170 0.000 2.750 456 R HA 0.481 4.823 4.340 0.003 0.000 0.281 456 R C -0.571 175.867 176.300 0.229 0.000 0.972 456 R CA -0.736 55.481 56.100 0.196 0.000 0.912 456 R CB 1.819 32.092 30.300 -0.047 0.000 1.187 456 R HN 0.558 nan 8.270 nan 0.000 0.464 457 S N 1.166 116.996 115.700 0.217 0.000 2.523 457 S HA 0.576 5.048 4.470 0.003 0.000 0.275 457 S C -0.555 174.054 174.600 0.016 0.000 1.281 457 S CA -0.394 57.832 58.200 0.044 0.000 1.050 457 S CB 1.380 64.556 63.200 -0.040 0.000 0.937 457 S HN 0.663 nan 8.310 nan 0.000 0.492 458 A N 3.018 125.804 122.820 -0.057 0.000 2.587 458 A HA 0.849 5.171 4.320 0.003 0.000 0.293 458 A C -1.264 176.289 177.584 -0.053 0.000 1.087 458 A CA -0.679 51.228 52.037 -0.216 0.000 0.692 458 A CB 1.213 19.961 19.000 -0.420 0.000 1.291 458 A HN 0.818 nan 8.150 nan 0.000 0.407 459 I N 0.460 120.979 120.570 -0.084 0.000 2.656 459 I HA 0.616 4.788 4.170 0.003 0.000 0.292 459 I C -1.135 175.066 176.117 0.140 0.000 1.144 459 I CA -0.126 61.275 61.300 0.168 0.000 1.038 459 I CB 2.374 40.433 38.000 0.098 0.000 1.244 459 I HN 0.588 nan 8.210 nan 0.000 0.420 460 T N 7.944 122.650 114.554 0.253 0.000 2.779 460 T HA 0.558 4.910 4.350 0.003 0.000 0.280 460 T C -0.288 174.253 174.700 -0.266 0.000 0.987 460 T CA -0.236 61.872 62.100 0.012 0.000 0.966 460 T CB 0.865 69.755 68.868 0.036 0.000 0.933 460 T HN 0.308 nan 8.240 nan 0.000 0.442 461 I N 4.194 124.501 120.570 -0.438 0.000 2.328 461 I HA 0.398 4.571 4.170 0.003 0.000 0.287 461 I C -0.465 175.302 176.117 -0.582 0.000 1.012 461 I CA -0.636 60.401 61.300 -0.438 0.000 1.195 461 I CB 0.650 38.343 38.000 -0.512 0.000 1.350 461 I HN 0.475 nan 8.210 nan 0.000 0.464 462 F N 6.674 126.499 119.950 -0.208 0.000 2.375 462 F HA 0.452 4.980 4.527 0.003 0.000 0.317 462 F C -1.887 173.746 175.800 -0.278 0.000 1.124 462 F CA -2.331 55.467 58.000 -0.336 0.000 1.050 462 F CB -0.033 38.791 39.000 -0.295 0.000 1.314 462 F HN 0.218 nan 8.300 nan 0.000 0.511 463 P HA -0.023 nan 4.420 nan 0.000 0.264 463 P C -0.960 176.354 177.300 0.024 0.000 1.183 463 P CA -0.092 62.860 63.100 -0.248 0.000 0.763 463 P CB 0.210 31.592 31.700 -0.531 0.000 0.807 464 Q N 3.534 123.352 119.800 0.029 0.000 2.474 464 Q HA 0.062 4.404 4.340 0.003 0.000 0.256 464 Q C 0.143 176.076 176.000 -0.113 0.000 1.048 464 Q CA -0.304 55.317 55.803 -0.303 0.000 0.922 464 Q CB 0.756 29.025 28.738 -0.780 0.000 1.288 464 Q HN 0.343 nan 8.270 nan 0.000 0.484 465 R N 0.333 120.747 120.500 -0.143 0.000 2.643 465 R HA 0.052 4.394 4.340 0.003 0.000 0.270 465 R C 0.212 176.484 176.300 -0.047 0.000 1.061 465 R CA 0.926 57.009 56.100 -0.028 0.000 1.107 465 R CB 0.590 30.870 30.300 -0.033 0.000 0.999 465 R HN 0.997 nan 8.270 nan 0.000 0.460 466 T N -1.278 113.284 114.554 0.014 0.000 3.463 466 T HA 0.002 4.354 4.350 0.003 0.000 0.203 466 T C 0.936 175.645 174.700 0.015 0.000 0.955 466 T CA 0.193 62.291 62.100 -0.003 0.000 1.230 466 T CB -0.291 68.568 68.868 -0.015 0.000 1.392 466 T HN 0.711 nan 8.240 nan 0.000 0.361 467 D N 1.196 121.627 120.400 0.052 0.000 2.349 467 D HA 0.254 4.896 4.640 0.003 0.000 0.214 467 D C 1.632 177.983 176.300 0.085 0.000 1.063 467 D CA 0.744 54.785 54.000 0.069 0.000 0.847 467 D CB -0.316 40.539 40.800 0.091 0.000 0.933 467 D HN 0.959 nan 8.370 nan 0.000 0.513 468 G N 1.164 110.018 108.800 0.091 0.000 2.184 468 G HA2 -0.354 3.608 3.960 0.003 0.000 0.264 468 G HA3 -0.354 3.608 3.960 0.003 0.000 0.264 468 G C 0.999 175.934 174.900 0.058 0.000 0.975 468 G CA 0.554 45.691 45.100 0.062 0.000 0.642 468 G HN 0.472 nan 8.290 nan 0.000 0.536 469 K N -0.651 119.816 120.400 0.112 0.000 2.355 469 K HA 0.221 4.543 4.320 0.003 0.000 0.198 469 K C 0.463 176.912 176.600 -0.252 0.000 1.039 469 K CA 0.334 56.596 56.287 -0.041 0.000 1.075 469 K CB 0.390 32.859 32.500 -0.052 0.000 0.870 469 K HN 0.521 nan 8.250 nan 0.000 0.540 470 H N 0.404 119.476 119.070 0.002 0.000 2.587 470 H HA 0.198 4.756 4.556 0.003 0.000 0.245 470 H C -1.140 174.184 175.328 -0.007 0.000 1.238 470 H CA -0.873 55.164 56.048 -0.018 0.000 0.963 470 H CB 0.088 29.856 29.762 0.010 0.000 1.904 470 H HN -0.034 nan 8.280 nan 0.000 0.584 471 D N 0.550 120.997 120.400 0.078 0.000 2.389 471 D HA 0.035 4.677 4.640 0.003 0.000 0.247 471 D C 0.023 176.353 176.300 0.050 0.000 1.128 471 D CA 0.181 54.255 54.000 0.124 0.000 0.884 471 D CB 0.544 41.402 40.800 0.096 0.000 1.194 471 D HN 0.124 nan 8.370 nan 0.000 0.441 472 F N 2.387 122.379 119.950 0.070 0.000 2.410 472 F HA 0.341 4.870 4.527 0.003 0.000 0.348 472 F C 1.101 176.926 175.800 0.042 0.000 1.106 472 F CA -0.122 57.897 58.000 0.031 0.000 1.163 472 F CB 0.676 39.691 39.000 0.024 0.000 1.129 472 F HN -0.150 nan 8.300 nan 0.000 0.516 473 R N 1.905 122.509 120.500 0.172 0.000 2.604 473 R HA 0.519 4.861 4.340 0.003 0.000 0.281 473 R C -1.653 174.777 176.300 0.216 0.000 1.020 473 R CA -0.961 55.254 56.100 0.192 0.000 0.899 473 R CB 2.068 32.502 30.300 0.223 0.000 1.205 473 R HN 0.361 nan 8.270 nan 0.000 0.450 474 V N 3.039 123.057 119.914 0.172 0.000 2.383 474 V HA 0.169 4.291 4.120 0.003 0.000 0.275 474 V C 0.377 176.654 176.094 0.305 0.000 1.036 474 V CA -0.446 61.965 62.300 0.184 0.000 0.889 474 V CB 1.226 33.084 31.823 0.059 0.000 0.985 474 V HN 0.743 nan 8.190 nan 0.000 0.459 475 W N 2.163 123.513 121.300 0.083 0.000 2.584 475 W HA 0.082 4.744 4.660 0.004 0.000 0.264 475 W C 0.947 177.518 176.519 0.086 0.000 1.264 475 W CA -0.447 57.042 57.345 0.240 0.000 1.306 475 W CB -0.578 29.143 29.460 0.434 0.000 1.110 475 W HN 0.521 nan 8.180 nan 0.000 0.606 476 N N -0.118 118.600 118.700 0.030 0.000 2.482 476 N HA 0.029 4.771 4.740 0.003 0.000 0.260 476 N C 1.179 176.505 175.510 -0.307 0.000 1.236 476 N CA 0.738 53.467 53.050 -0.536 0.000 0.938 476 N CB 0.695 38.982 38.487 -0.333 0.000 1.128 476 N HN -0.153 nan 8.380 nan 0.000 0.448 477 S N 0.052 115.543 115.700 -0.349 0.000 2.458 477 S HA 0.038 4.510 4.470 0.003 0.000 0.223 477 S C 0.266 174.755 174.600 -0.186 0.000 1.019 477 S CA 0.398 58.488 58.200 -0.183 0.000 0.937 477 S CB 0.038 63.176 63.200 -0.103 0.000 0.788 477 S HN 0.617 nan 8.310 nan 0.000 0.511 478 Q N -0.369 119.300 119.800 -0.220 0.000 2.423 478 Q HA 0.528 4.870 4.340 0.003 0.000 0.278 478 Q C 0.260 176.100 176.000 -0.267 0.000 1.097 478 Q CA -0.542 55.121 55.803 -0.233 0.000 0.809 478 Q CB 1.976 30.614 28.738 -0.167 0.000 1.391 478 Q HN 0.060 nan 8.270 nan 0.000 0.428 479 L N 0.566 121.630 121.223 -0.266 0.000 2.042 479 L HA -0.059 4.283 4.340 0.003 0.000 0.210 479 L C 0.563 177.268 176.870 -0.275 0.000 1.076 479 L CA 1.398 56.099 54.840 -0.233 0.000 0.749 479 L CB -0.136 41.785 42.059 -0.230 0.000 0.893 479 L HN 0.511 nan 8.230 nan 0.000 0.432 480 I N -0.364 119.958 120.570 -0.414 0.000 2.389 480 I HA 0.378 4.550 4.170 0.003 0.000 0.288 480 I C -0.157 175.342 176.117 -1.029 0.000 0.999 480 I CA -0.304 60.605 61.300 -0.652 0.000 1.129 480 I CB 1.633 39.193 38.000 -0.733 0.000 1.288 480 I HN 0.074 nan 8.210 nan 0.000 0.444 481 R N 4.100 124.121 120.500 -0.797 0.000 2.692 481 R HA 0.467 4.809 4.340 0.003 0.000 0.269 481 R C -1.685 174.352 176.300 -0.439 0.000 1.030 481 R CA -0.955 54.752 56.100 -0.655 0.000 0.882 481 R CB 2.476 32.625 30.300 -0.252 0.000 1.250 481 R HN 0.401 nan 8.270 nan 0.000 0.465 482 Y N 0.358 120.669 120.300 0.018 0.000 2.301 482 Y HA 0.468 5.020 4.550 0.003 0.000 0.325 482 Y C 0.895 176.852 175.900 0.095 0.000 1.203 482 Y CA -0.586 57.585 58.100 0.118 0.000 1.255 482 Y CB 1.205 39.827 38.460 0.269 0.000 1.232 482 Y HN 0.586 nan 8.280 nan 0.000 0.501 483 A N 1.292 124.250 122.820 0.229 0.000 2.313 483 A HA 0.652 4.974 4.320 0.003 0.000 0.261 483 A C 0.330 177.764 177.584 -0.251 0.000 1.090 483 A CA 0.108 52.122 52.037 -0.037 0.000 0.807 483 A CB -0.064 18.904 19.000 -0.053 0.000 1.055 483 A HN 0.893 nan 8.150 nan 0.000 0.492 484 G N -0.258 108.306 108.800 -0.394 0.000 2.626 484 G HA2 0.568 4.530 3.960 0.003 0.000 0.304 484 G HA3 0.568 4.530 3.960 0.003 0.000 0.304 484 G C -1.324 173.326 174.900 -0.416 0.000 1.385 484 G CA -0.246 44.650 45.100 -0.339 0.000 0.957 484 G HN 0.528 nan 8.290 nan 0.000 0.504 485 Y N 1.148 121.475 120.300 0.045 0.000 2.328 485 Y HA 0.440 4.992 4.550 0.003 0.000 0.336 485 Y C 0.549 176.452 175.900 0.005 0.000 0.960 485 Y CA -0.979 57.139 58.100 0.030 0.000 1.134 485 Y CB 2.429 40.903 38.460 0.024 0.000 1.166 485 Y HN 0.402 nan 8.280 nan 0.000 0.464 486 K N 4.012 124.491 120.400 0.133 0.000 2.284 486 K HA 0.193 4.515 4.320 0.003 0.000 0.287 486 K C -0.419 176.220 176.600 0.065 0.000 1.081 486 K CA -0.223 56.108 56.287 0.073 0.000 0.910 486 K CB 0.477 33.003 32.500 0.044 0.000 1.088 486 K HN 0.723 nan 8.250 nan 0.000 0.478 487 Q N 3.693 123.524 119.800 0.051 0.000 2.368 487 Q HA 0.075 4.417 4.340 0.003 0.000 0.237 487 Q C -1.667 174.343 176.000 0.016 0.000 0.987 487 Q CA -1.861 53.958 55.803 0.028 0.000 0.896 487 Q CB 0.710 29.459 28.738 0.019 0.000 1.241 487 Q HN 0.460 nan 8.270 nan 0.000 0.485 488 P HA -0.168 nan 4.420 nan 0.000 0.218 488 P C 0.335 177.636 177.300 0.002 0.000 1.149 488 P CA 1.246 64.347 63.100 0.002 0.000 0.817 488 P CB 0.072 31.769 31.700 -0.004 0.000 0.785 489 D N -1.343 119.058 120.400 0.002 0.000 2.378 489 D HA -0.025 4.617 4.640 0.003 0.000 0.222 489 D C 1.511 177.814 176.300 0.005 0.000 0.980 489 D CA 1.202 55.203 54.000 0.001 0.000 0.907 489 D CB -0.957 39.843 40.800 -0.001 0.000 0.899 489 D HN 0.286 nan 8.370 nan 0.000 0.527 490 G N -0.361 108.444 108.800 0.008 0.000 2.232 490 G HA2 -0.280 3.682 3.960 0.003 0.000 0.226 490 G HA3 -0.280 3.682 3.960 0.003 0.000 0.226 490 G C 0.521 175.427 174.900 0.011 0.000 0.996 490 G CA 0.399 45.505 45.100 0.010 0.000 0.626 490 G HN 0.866 nan 8.290 nan 0.000 0.509 491 S N -0.199 115.507 115.700 0.010 0.000 2.617 491 S HA 0.658 5.130 4.470 0.003 0.000 0.259 491 S C 0.057 174.664 174.600 0.012 0.000 1.301 491 S CA 0.891 59.096 58.200 0.008 0.000 0.984 491 S CB 1.667 64.870 63.200 0.006 0.000 0.954 491 S HN 0.715 nan 8.310 nan 0.000 0.572 492 T N 1.404 115.959 114.554 0.002 0.000 2.848 492 T HA 0.517 4.869 4.350 0.003 0.000 0.285 492 T C -0.992 173.705 174.700 -0.005 0.000 0.995 492 T CA -0.517 61.584 62.100 0.002 0.000 0.970 492 T CB 1.173 70.027 68.868 -0.024 0.000 0.976 492 T HN 0.594 nan 8.240 nan 0.000 0.441 493 L N 3.598 124.855 121.223 0.056 0.000 2.289 493 L HA 0.735 5.077 4.340 0.003 0.000 0.285 493 L C 0.805 177.712 176.870 0.062 0.000 1.049 493 L CA 1.211 56.103 54.840 0.086 0.000 0.804 493 L CB 0.058 42.225 42.059 0.181 0.000 1.195 493 L HN 0.972 nan 8.230 nan 0.000 0.428 494 G N 3.995 112.757 108.800 -0.062 0.000 2.498 494 G HA2 -0.253 3.709 3.960 0.003 0.000 0.251 494 G HA3 -0.253 3.709 3.960 0.003 0.000 0.251 494 G C -0.581 174.033 174.900 -0.478 0.000 1.170 494 G CA 0.132 45.143 45.100 -0.148 0.000 0.944 494 G HN 0.840 nan 8.290 nan 0.000 0.567 495 D N 1.798 122.059 120.400 -0.232 0.000 2.443 495 D HA 0.548 5.190 4.640 0.003 0.000 0.221 495 D C -1.101 175.146 176.300 -0.087 0.000 1.097 495 D CA -1.937 51.938 54.000 -0.209 0.000 0.865 495 D CB 1.337 42.352 40.800 0.360 0.000 1.034 495 D HN -0.015 nan 8.370 nan 0.000 0.511 496 P HA -0.106 nan 4.420 nan 0.000 0.221 496 P C 0.959 178.272 177.300 0.022 0.000 1.145 496 P CA 0.852 63.925 63.100 -0.045 0.000 0.795 496 P CB 0.260 31.934 31.700 -0.044 0.000 0.775 497 A N -0.526 122.334 122.820 0.067 0.000 2.070 497 A HA -0.141 4.181 4.320 0.003 0.000 0.220 497 A C 1.740 179.387 177.584 0.105 0.000 1.159 497 A CA 1.460 53.559 52.037 0.103 0.000 0.656 497 A CB -0.769 18.322 19.000 0.152 0.000 0.800 497 A HN 0.173 nan 8.150 nan 0.000 0.453 498 N N -0.920 117.835 118.700 0.093 0.000 2.177 498 N HA 0.109 4.851 4.740 0.003 0.000 0.218 498 N C 1.176 176.730 175.510 0.073 0.000 1.182 498 N CA 0.272 53.388 53.050 0.110 0.000 0.882 498 N CB 0.578 39.138 38.487 0.122 0.000 1.052 498 N HN 0.160 nan 8.380 nan 0.000 0.519 499 V N 1.519 121.446 119.914 0.023 0.000 2.278 499 V HA -0.297 3.825 4.120 0.003 0.000 0.251 499 V C 2.620 178.708 176.094 -0.009 0.000 1.062 499 V CA 1.996 64.289 62.300 -0.011 0.000 1.038 499 V CB -0.332 31.491 31.823 -0.000 0.000 0.646 499 V HN 0.407 nan 8.190 nan 0.000 0.447 500 Q N -1.327 118.474 119.800 0.002 0.000 2.083 500 Q HA -0.211 4.131 4.340 0.003 0.000 0.198 500 Q C 2.182 178.073 176.000 -0.182 0.000 0.969 500 Q CA 1.906 57.665 55.803 -0.074 0.000 0.838 500 Q CB -0.168 28.544 28.738 -0.044 0.000 0.900 500 Q HN 0.635 nan 8.270 nan 0.000 0.436 501 F N 1.052 120.843 119.950 -0.265 0.000 2.134 501 F HA -0.166 4.363 4.527 0.003 0.000 0.299 501 F C 2.093 177.792 175.800 -0.169 0.000 1.097 501 F CA 1.856 59.677 58.000 -0.298 0.000 1.264 501 F CB -0.489 38.428 39.000 -0.139 0.000 1.001 501 F HN 0.002 nan 8.300 nan 0.000 0.479 502 T N 0.090 114.586 114.554 -0.096 0.000 2.720 502 T HA -0.221 4.131 4.350 0.003 0.000 0.268 502 T C 1.701 176.356 174.700 -0.075 0.000 1.037 502 T CA 1.894 63.932 62.100 -0.103 0.000 1.144 502 T CB -0.338 68.495 68.868 -0.059 0.000 0.864 502 T HN 0.391 nan 8.240 nan 0.000 0.444 503 E N 0.318 120.463 120.200 -0.091 0.000 2.150 503 E HA -0.015 4.337 4.350 0.003 0.000 0.193 503 E C 2.085 178.610 176.600 -0.125 0.000 0.985 503 E CA 0.709 57.069 56.400 -0.066 0.000 0.814 503 E CB -0.187 29.472 29.700 -0.068 0.000 0.752 503 E HN 0.491 nan 8.360 nan 0.000 0.466 504 I N 0.335 120.757 120.570 -0.247 0.000 2.286 504 I HA -0.286 3.886 4.170 0.003 0.000 0.245 504 I C 2.289 178.274 176.117 -0.219 0.000 1.104 504 I CA 0.481 61.640 61.300 -0.234 0.000 1.397 504 I CB -0.212 37.612 38.000 -0.293 0.000 1.072 504 I HN 0.265 nan 8.210 nan 0.000 0.417 505 C N 0.979 120.063 119.300 -0.360 0.000 2.413 505 C HA -0.189 4.273 4.460 0.003 0.000 0.278 505 C C 2.709 177.721 174.990 0.036 0.000 1.224 505 C CA 0.706 59.576 59.018 -0.246 0.000 1.732 505 C CB -0.845 26.652 27.740 -0.404 0.000 2.050 505 C HN 0.408 nan 8.230 nan 0.000 0.463 506 I N 0.487 121.144 120.570 0.145 0.000 2.087 506 I HA -0.365 3.807 4.170 0.003 0.000 0.240 506 I C 2.785 178.920 176.117 0.030 0.000 1.054 506 I CA 2.239 63.623 61.300 0.141 0.000 1.311 506 I CB -0.824 37.246 38.000 0.117 0.000 1.024 506 I HN 0.505 nan 8.210 nan 0.000 0.402 507 Q N 0.353 120.142 119.800 -0.019 0.000 2.248 507 Q HA -0.259 4.083 4.340 0.003 0.000 0.208 507 Q C 1.808 177.771 176.000 -0.062 0.000 0.984 507 Q CA 1.396 57.167 55.803 -0.054 0.000 0.875 507 Q CB 0.099 28.789 28.738 -0.081 0.000 0.910 507 Q HN 0.500 nan 8.270 nan 0.000 0.433 508 Q N -1.695 118.075 119.800 -0.050 0.000 2.319 508 Q HA 0.136 4.478 4.340 0.003 0.000 0.202 508 Q C 0.814 176.792 176.000 -0.037 0.000 0.896 508 Q CA 0.834 56.604 55.803 -0.054 0.000 0.942 508 Q CB 1.517 30.214 28.738 -0.069 0.000 1.083 508 Q HN 0.585 nan 8.270 nan 0.000 0.510 509 G N -0.119 108.680 108.800 -0.003 0.000 2.260 509 G HA2 -0.195 3.767 3.960 0.003 0.000 0.179 509 G HA3 -0.195 3.767 3.960 0.003 0.000 0.179 509 G C -0.488 174.453 174.900 0.067 0.000 1.002 509 G CA -0.415 44.687 45.100 0.003 0.000 0.677 509 G HN 0.266 nan 8.290 nan 0.000 0.486 510 W N 4.438 125.680 121.300 -0.096 0.000 2.322 510 W HA 0.548 5.210 4.660 0.003 0.000 0.328 510 W C 0.377 176.871 176.519 -0.042 0.000 1.395 510 W CA -0.471 56.831 57.345 -0.071 0.000 1.267 510 W CB 0.635 30.053 29.460 -0.070 0.000 1.259 510 W HN -0.045 nan 8.180 nan 0.000 0.560 511 K N 6.817 126.930 120.400 -0.478 0.000 2.183 511 K HA 0.360 4.682 4.320 0.003 0.000 0.272 511 K C -0.035 175.958 176.600 -1.012 0.000 1.113 511 K CA -0.188 55.777 56.287 -0.537 0.000 0.949 511 K CB 0.023 32.339 32.500 -0.306 0.000 1.365 511 K HN 0.488 nan 8.250 nan 0.000 0.420 512 A N 4.531 126.758 122.820 -0.988 0.000 2.404 512 A HA 0.287 4.609 4.320 0.003 0.000 0.273 512 A C -1.339 175.880 177.584 -0.608 0.000 1.144 512 A CA -1.128 50.215 52.037 -1.156 0.000 0.806 512 A CB 0.254 18.895 19.000 -0.598 0.000 1.080 512 A HN 0.357 nan 8.150 nan 0.000 0.509 513 P HA -0.087 nan 4.420 nan 0.000 0.220 513 P C -0.218 176.924 177.300 -0.264 0.000 1.148 513 P CA 0.350 63.315 63.100 -0.224 0.000 0.803 513 P CB -0.000 31.673 31.700 -0.044 0.000 0.782 514 R N -0.936 119.296 120.500 -0.447 0.000 2.994 514 R HA -0.068 4.274 4.340 0.003 0.000 0.267 514 R C 0.455 176.615 176.300 -0.234 0.000 0.914 514 R CA 0.356 55.951 56.100 -0.841 0.000 0.668 514 R CB -2.457 27.369 30.300 -0.789 0.000 1.524 514 R HN 0.370 nan 8.270 nan 0.000 0.478 515 G N -0.383 108.486 108.800 0.114 0.000 2.816 515 G HA2 0.462 4.424 3.960 0.003 0.000 0.288 515 G HA3 0.462 4.424 3.960 0.003 0.000 0.288 515 G C 0.042 175.066 174.900 0.207 0.000 1.334 515 G CA -0.808 44.380 45.100 0.147 0.000 0.978 515 G HN 0.277 nan 8.290 nan 0.000 0.493 516 R N -1.308 119.220 120.500 0.047 0.000 2.299 516 R HA 0.234 4.576 4.340 0.003 0.000 0.197 516 R C -0.294 175.620 176.300 -0.644 0.000 0.971 516 R CA 0.627 56.591 56.100 -0.226 0.000 1.030 516 R CB -0.121 29.995 30.300 -0.306 0.000 0.932 516 R HN 0.346 nan 8.270 nan 0.000 0.477 517 F N 0.391 120.394 119.950 0.089 0.000 2.577 517 F HA 0.246 4.775 4.527 0.003 0.000 0.359 517 F C -1.153 174.727 175.800 0.134 0.000 1.535 517 F CA -1.174 56.693 58.000 -0.222 0.000 1.093 517 F CB 0.851 39.532 39.000 -0.532 0.000 1.613 517 F HN -0.182 nan 8.300 nan 0.000 0.558 518 D N 1.745 122.421 120.400 0.461 0.000 2.316 518 D HA 0.219 4.861 4.640 0.003 0.000 0.245 518 D C 0.230 176.851 176.300 0.534 0.000 1.171 518 D CA 0.007 54.313 54.000 0.510 0.000 0.856 518 D CB 2.099 43.253 40.800 0.590 0.000 1.090 518 D HN -0.052 nan 8.370 nan 0.000 0.476 519 V N 3.528 123.699 119.914 0.429 0.000 2.540 519 V HA -0.055 4.067 4.120 0.003 0.000 0.297 519 V C 0.985 177.142 176.094 0.104 0.000 1.024 519 V CA -0.063 62.349 62.300 0.187 0.000 1.105 519 V CB 0.050 31.936 31.823 0.104 0.000 0.938 519 V HN 0.369 nan 8.190 nan 0.000 0.482 520 L N 7.968 129.144 121.223 -0.079 0.000 2.436 520 L HA 0.346 4.689 4.340 0.003 0.000 0.265 520 L C -1.932 174.730 176.870 -0.348 0.000 1.168 520 L CA -1.442 53.197 54.840 -0.334 0.000 0.815 520 L CB 0.818 42.790 42.059 -0.144 0.000 1.109 520 L HN 0.485 nan 8.230 nan 0.000 0.462 521 P HA 0.178 nan 4.420 nan 0.000 0.274 521 P C -0.816 176.406 177.300 -0.130 0.000 1.231 521 P CA -0.400 62.464 63.100 -0.394 0.000 0.790 521 P CB 0.516 31.805 31.700 -0.685 0.000 0.951 522 L N 2.017 123.255 121.223 0.025 0.000 2.426 522 L HA 0.233 4.575 4.340 0.003 0.000 0.271 522 L C 0.380 177.330 176.870 0.133 0.000 1.169 522 L CA -0.330 54.587 54.840 0.127 0.000 0.836 522 L CB 0.150 42.334 42.059 0.209 0.000 1.112 522 L HN 0.254 nan 8.230 nan 0.000 0.465 523 L N 5.150 126.476 121.223 0.172 0.000 2.388 523 L HA 0.492 4.834 4.340 0.003 0.000 0.267 523 L C -0.956 175.906 176.870 -0.012 0.000 0.995 523 L CA 0.050 54.920 54.840 0.051 0.000 0.864 523 L CB 0.944 43.058 42.059 0.092 0.000 1.216 523 L HN 0.349 nan 8.230 nan 0.000 0.430 524 L N 4.071 125.277 121.223 -0.028 0.000 2.329 524 L HA 0.606 4.948 4.340 0.003 0.000 0.279 524 L C -0.312 176.444 176.870 -0.190 0.000 1.014 524 L CA -0.539 54.265 54.840 -0.059 0.000 0.814 524 L CB 1.833 43.883 42.059 -0.015 0.000 1.257 524 L HN 0.579 nan 8.230 nan 0.000 0.424 525 Q N 2.872 122.558 119.800 -0.190 0.000 2.341 525 Q HA 0.732 5.074 4.340 0.003 0.000 0.268 525 Q C -1.452 174.406 176.000 -0.236 0.000 1.013 525 Q CA -0.608 55.056 55.803 -0.232 0.000 0.798 525 Q CB 2.064 30.711 28.738 -0.152 0.000 1.253 525 Q HN 0.785 nan 8.270 nan 0.000 0.457 526 A N 4.070 126.691 122.820 -0.331 0.000 2.330 526 A HA 0.394 4.716 4.320 0.003 0.000 0.327 526 A C 0.176 177.293 177.584 -0.778 0.000 1.155 526 A CA -0.297 51.304 52.037 -0.727 0.000 0.803 526 A CB 0.697 19.495 19.000 -0.336 0.000 1.208 526 A HN 1.172 nan 8.150 nan 0.000 0.477 527 N N 0.527 118.428 118.700 -1.331 0.000 2.753 527 N HA -0.265 4.477 4.740 0.003 0.000 0.251 527 N C 0.979 176.351 175.510 -0.231 0.000 1.097 527 N CA 1.373 54.101 53.050 -0.537 0.000 0.786 527 N CB -0.577 37.775 38.487 -0.226 0.000 1.137 527 N HN 2.160 nan 8.380 nan 0.000 0.566 528 G N -1.466 107.184 108.800 -0.251 0.000 2.195 528 G HA2 -0.275 3.687 3.960 0.003 0.000 0.246 528 G HA3 -0.275 3.687 3.960 0.003 0.000 0.246 528 G C 0.036 174.889 174.900 -0.078 0.000 0.984 528 G CA 0.256 45.264 45.100 -0.153 0.000 0.633 528 G HN 0.456 nan 8.290 nan 0.000 0.525 529 N N 1.585 120.206 118.700 -0.132 0.000 2.371 529 N HA 0.279 5.021 4.740 0.003 0.000 0.243 529 N C 0.004 175.423 175.510 -0.151 0.000 1.287 529 N CA -0.016 52.976 53.050 -0.096 0.000 0.911 529 N CB 0.283 38.709 38.487 -0.102 0.000 1.142 529 N HN 0.238 nan 8.380 nan 0.000 0.451 530 D N 1.012 121.327 120.400 -0.142 0.000 2.449 530 D HA 0.112 4.754 4.640 0.003 0.000 0.236 530 D C -2.002 174.029 176.300 -0.449 0.000 1.149 530 D CA -0.313 53.473 54.000 -0.356 0.000 0.878 530 D CB -0.117 40.638 40.800 -0.074 0.000 1.198 530 D HN 0.243 nan 8.370 nan 0.000 0.446 531 P HA 0.189 nan 4.420 nan 0.000 0.274 531 P C -0.672 176.383 177.300 -0.409 0.000 1.231 531 P CA -0.165 62.499 63.100 -0.727 0.000 0.790 531 P CB 0.777 31.643 31.700 -1.391 0.000 0.951 532 E N 0.752 120.775 120.200 -0.294 0.000 2.312 532 E HA 0.463 4.815 4.350 0.003 0.000 0.267 532 E C -0.680 175.688 176.600 -0.387 0.000 0.894 532 E CA -0.901 55.306 56.400 -0.321 0.000 0.773 532 E CB 1.601 31.102 29.700 -0.331 0.000 1.241 532 E HN 0.281 nan 8.360 nan 0.000 0.432 533 L N 2.050 122.942 121.223 -0.551 0.000 2.357 533 L HA 0.515 4.857 4.340 0.003 0.000 0.273 533 L C -0.867 175.461 176.870 -0.903 0.000 1.080 533 L CA -0.359 54.198 54.840 -0.472 0.000 0.803 533 L CB 0.265 42.148 42.059 -0.293 0.000 1.174 533 L HN 0.449 nan 8.230 nan 0.000 0.443 534 F N 0.325 120.085 119.950 -0.316 0.000 2.596 534 F HA 0.296 4.825 4.527 0.003 0.000 0.311 534 F C -0.127 175.506 175.800 -0.278 0.000 1.116 534 F CA -0.653 57.029 58.000 -0.530 0.000 0.957 534 F CB 1.728 40.066 39.000 -1.104 0.000 1.250 534 F HN 0.370 nan 8.300 nan 0.000 0.444 535 Q N 3.905 123.683 119.800 -0.037 0.000 2.267 535 Q HA 0.511 4.853 4.340 0.003 0.000 0.255 535 Q C -0.656 175.521 176.000 0.295 0.000 0.923 535 Q CA -0.479 55.394 55.803 0.117 0.000 0.925 535 Q CB 1.021 29.837 28.738 0.131 0.000 1.195 535 Q HN 0.706 nan 8.270 nan 0.000 0.417 536 I N 6.389 127.137 120.570 0.297 0.000 2.533 536 I HA 0.111 4.283 4.170 0.003 0.000 0.284 536 I C -1.927 174.312 176.117 0.203 0.000 1.109 536 I CA -1.999 59.474 61.300 0.288 0.000 1.412 536 I CB 0.431 38.508 38.000 0.129 0.000 1.396 536 I HN 0.487 nan 8.210 nan 0.000 0.543 537 P HA -0.012 nan 4.420 nan 0.000 0.256 537 P C -1.989 175.369 177.300 0.097 0.000 1.173 537 P CA -0.668 62.514 63.100 0.137 0.000 0.768 537 P CB 0.010 31.769 31.700 0.099 0.000 0.758 538 P HA -0.227 nan 4.420 nan 0.000 0.216 538 P C 1.399 178.738 177.300 0.064 0.000 1.150 538 P CA 1.394 64.545 63.100 0.085 0.000 0.843 538 P CB -0.244 31.510 31.700 0.090 0.000 0.787 539 E N -0.069 120.165 120.200 0.057 0.000 2.401 539 E HA -0.145 4.207 4.350 0.003 0.000 0.199 539 E C 1.507 178.127 176.600 0.032 0.000 1.023 539 E CA 0.980 57.405 56.400 0.041 0.000 0.859 539 E CB -0.971 28.751 29.700 0.037 0.000 0.780 539 E HN 0.338 nan 8.360 nan 0.000 0.523 540 L N 0.874 122.118 121.223 0.035 0.000 2.585 540 L HA 0.142 4.484 4.340 0.003 0.000 0.226 540 L C 0.451 177.336 176.870 0.024 0.000 1.113 540 L CA -0.086 54.768 54.840 0.023 0.000 0.876 540 L CB 0.831 42.897 42.059 0.011 0.000 1.072 540 L HN -0.106 nan 8.230 nan 0.000 0.468 541 V N 2.057 121.991 119.914 0.032 0.000 2.247 541 V HA 0.146 4.268 4.120 0.003 0.000 0.262 541 V C 0.117 176.239 176.094 0.045 0.000 1.096 541 V CA -0.595 61.723 62.300 0.031 0.000 0.895 541 V CB 1.046 32.887 31.823 0.030 0.000 1.141 541 V HN 0.065 nan 8.190 nan 0.000 0.478 542 L N 4.685 125.934 121.223 0.044 0.000 2.455 542 L HA 0.341 4.683 4.340 0.003 0.000 0.272 542 L C 0.183 177.081 176.870 0.046 0.000 1.174 542 L CA 0.997 55.855 54.840 0.030 0.000 0.869 542 L CB 0.167 42.237 42.059 0.018 0.000 1.130 542 L HN 0.648 nan 8.230 nan 0.000 0.474 543 E N 3.082 123.288 120.200 0.010 0.000 2.343 543 E HA 0.590 4.942 4.350 0.003 0.000 0.270 543 E C -1.550 174.996 176.600 -0.089 0.000 0.895 543 E CA -0.948 55.463 56.400 0.018 0.000 0.767 543 E CB 2.420 32.169 29.700 0.082 0.000 1.248 543 E HN 0.379 nan 8.360 nan 0.000 0.440 544 V N 2.950 122.791 119.914 -0.122 0.000 2.407 544 V HA 0.326 4.448 4.120 0.003 0.000 0.291 544 V C -2.440 173.640 176.094 -0.024 0.000 1.018 544 V CA -2.125 60.059 62.300 -0.192 0.000 0.842 544 V CB 1.249 32.720 31.823 -0.587 0.000 0.996 544 V HN 0.537 nan 8.190 nan 0.000 0.426 545 P HA 0.242 nan 4.420 nan 0.000 0.271 545 P C -0.679 176.671 177.300 0.083 0.000 1.216 545 P CA -0.121 62.990 63.100 0.018 0.000 0.771 545 P CB 0.450 32.157 31.700 0.011 0.000 0.864 546 I N 4.575 125.231 120.570 0.144 0.000 2.304 546 I HA 0.324 4.496 4.170 0.003 0.000 0.291 546 I C 1.056 177.354 176.117 0.302 0.000 1.018 546 I CA -0.308 61.137 61.300 0.242 0.000 1.260 546 I CB 0.037 38.252 38.000 0.359 0.000 1.390 546 I HN 0.436 nan 8.210 nan 0.000 0.475 547 R N 5.038 125.654 120.500 0.194 0.000 2.867 547 R HA 0.523 4.865 4.340 0.003 0.000 0.268 547 R C -1.135 175.124 176.300 -0.069 0.000 1.014 547 R CA -0.718 55.489 56.100 0.178 0.000 0.946 547 R CB 2.264 32.666 30.300 0.170 0.000 1.208 547 R HN 0.535 nan 8.270 nan 0.000 0.477 548 H N 1.616 120.489 119.070 -0.328 0.000 2.457 548 H HA 0.319 4.877 4.556 0.003 0.000 0.335 548 H C -1.928 173.095 175.328 -0.510 0.000 1.115 548 H CA -2.114 53.579 56.048 -0.592 0.000 1.219 548 H CB 2.331 31.595 29.762 -0.830 0.000 1.471 548 H HN 0.304 nan 8.280 nan 0.000 0.491 549 P HA 0.013 nan 4.420 nan 0.000 0.230 549 P C 0.330 177.409 177.300 -0.368 0.000 1.158 549 P CA 1.180 63.695 63.100 -0.976 0.000 0.769 549 P CB 0.500 31.359 31.700 -1.401 0.000 0.807 550 K N -2.841 117.496 120.400 -0.103 0.000 2.544 550 K HA 0.207 4.529 4.320 0.003 0.000 0.213 550 K C 0.069 176.672 176.600 0.006 0.000 1.392 550 K CA -0.074 56.152 56.287 -0.101 0.000 0.980 550 K CB 0.632 33.016 32.500 -0.193 0.000 1.177 550 K HN 0.069 nan 8.250 nan 0.000 0.570 551 F N 1.681 121.491 119.950 -0.234 0.000 2.313 551 F HA 0.117 4.646 4.527 0.003 0.000 0.369 551 F C 0.888 176.427 175.800 -0.435 0.000 1.109 551 F CA -0.829 56.840 58.000 -0.552 0.000 1.132 551 F CB 1.140 39.385 39.000 -1.258 0.000 1.291 551 F HN -0.016 nan 8.300 nan 0.000 0.496 552 D N 4.123 124.530 120.400 0.012 0.000 2.312 552 D HA -0.146 4.496 4.640 0.003 0.000 0.211 552 D C 1.858 178.216 176.300 0.097 0.000 0.964 552 D CA 0.915 54.954 54.000 0.064 0.000 0.877 552 D CB 0.148 41.017 40.800 0.115 0.000 0.924 552 D HN 0.634 nan 8.370 nan 0.000 0.515 553 W N -0.729 120.671 121.300 0.167 0.000 2.800 553 W HA 0.030 4.692 4.660 0.003 0.000 0.249 553 W C 1.125 177.720 176.519 0.127 0.000 1.294 553 W CA -0.461 56.941 57.345 0.096 0.000 1.402 553 W CB -1.203 28.262 29.460 0.009 0.000 1.126 553 W HN -0.061 nan 8.180 nan 0.000 0.652 554 F N 3.721 123.426 119.950 -0.408 0.000 2.084 554 F HA -0.189 4.339 4.527 0.003 0.000 0.296 554 F C 2.674 178.456 175.800 -0.031 0.000 1.111 554 F CA 3.143 60.925 58.000 -0.364 0.000 1.224 554 F CB -0.229 38.498 39.000 -0.456 0.000 0.991 554 F HN -0.179 nan 8.300 nan 0.000 0.471 555 K N -0.457 120.084 120.400 0.235 0.000 2.228 555 K HA -0.229 4.093 4.320 0.003 0.000 0.205 555 K C 1.333 177.991 176.600 0.097 0.000 1.045 555 K CA 2.045 58.437 56.287 0.174 0.000 0.931 555 K CB -0.700 31.886 32.500 0.143 0.000 0.727 555 K HN 0.216 nan 8.250 nan 0.000 0.458 556 D N 1.035 121.497 120.400 0.103 0.000 2.312 556 D HA -0.051 4.591 4.640 0.003 0.000 0.211 556 D C 1.793 178.126 176.300 0.055 0.000 0.964 556 D CA 0.686 54.742 54.000 0.093 0.000 0.877 556 D CB -0.042 40.837 40.800 0.131 0.000 0.924 556 D HN 0.258 nan 8.370 nan 0.000 0.515 557 L N -0.040 121.176 121.223 -0.011 0.000 2.191 557 L HA -0.071 4.271 4.340 0.003 0.000 0.212 557 L C 1.629 178.497 176.870 -0.004 0.000 1.103 557 L CA 1.128 55.925 54.840 -0.072 0.000 0.769 557 L CB -0.357 41.510 42.059 -0.321 0.000 0.908 557 L HN 0.177 nan 8.230 nan 0.000 0.438 558 G N -0.045 108.770 108.800 0.024 0.000 2.130 558 G HA2 -0.236 3.726 3.960 0.003 0.000 0.216 558 G HA3 -0.236 3.726 3.960 0.003 0.000 0.216 558 G C -0.024 174.932 174.900 0.093 0.000 0.999 558 G CA -0.353 44.799 45.100 0.086 0.000 0.686 558 G HN 0.188 nan 8.290 nan 0.000 0.515 559 L N 0.509 121.731 121.223 -0.001 0.000 2.312 559 L HA 0.718 5.060 4.340 0.003 0.000 0.281 559 L C 0.653 177.418 176.870 -0.176 0.000 1.070 559 L CA -0.614 54.165 54.840 -0.103 0.000 0.805 559 L CB 1.465 43.444 42.059 -0.134 0.000 1.174 559 L HN 0.406 nan 8.230 nan 0.000 0.434 560 K N 2.315 122.404 120.400 -0.518 0.000 2.512 560 K HA 0.507 4.829 4.320 0.003 0.000 0.263 560 K C -1.922 174.660 176.600 -0.029 0.000 0.966 560 K CA -0.944 55.199 56.287 -0.240 0.000 0.851 560 K CB 2.774 35.089 32.500 -0.309 0.000 1.395 560 K HN 0.577 nan 8.250 nan 0.000 0.440 561 W N 2.426 123.730 121.300 0.006 0.000 3.029 561 W HA 0.358 5.021 4.660 0.004 0.000 0.339 561 W C -1.106 175.551 176.519 0.230 0.000 1.198 561 W CA -0.931 56.508 57.345 0.156 0.000 1.148 561 W CB 1.789 31.225 29.460 -0.041 0.000 1.451 561 W HN 0.704 nan 8.180 nan 0.000 0.564 562 Y N 0.077 120.326 120.300 -0.085 0.000 2.301 562 Y HA 0.542 5.094 4.550 0.003 0.000 0.328 562 Y C 0.965 177.055 175.900 0.318 0.000 1.242 562 Y CA -0.116 57.982 58.100 -0.003 0.000 1.323 562 Y CB 0.355 38.663 38.460 -0.254 0.000 1.266 562 Y HN 0.449 nan 8.280 nan 0.000 0.527 563 G N 1.568 110.585 108.800 0.362 0.000 2.880 563 G HA2 0.107 4.069 3.960 0.003 0.000 0.209 563 G HA3 0.107 4.069 3.960 0.003 0.000 0.209 563 G C -0.535 174.659 174.900 0.490 0.000 1.157 563 G CA 0.027 45.377 45.100 0.416 0.000 0.779 563 G HN 0.542 nan 8.290 nan 0.000 0.539 564 L N 1.650 123.154 121.223 0.469 0.000 2.388 564 L HA 0.507 4.849 4.340 0.003 0.000 0.267 564 L C -2.549 174.436 176.870 0.193 0.000 0.995 564 L CA -2.416 52.581 54.840 0.262 0.000 0.864 564 L CB 2.270 44.431 42.059 0.170 0.000 1.216 564 L HN -0.238 nan 8.230 nan 0.000 0.430 565 P HA 0.358 nan 4.420 nan 0.000 0.282 565 P C -1.139 176.055 177.300 -0.177 0.000 1.274 565 P CA -0.213 62.743 63.100 -0.240 0.000 0.770 565 P CB 1.340 32.577 31.700 -0.772 0.000 0.867 566 A N 4.103 126.814 122.820 -0.181 0.000 2.943 566 A HA 0.328 4.650 4.320 0.003 0.000 0.327 566 A C -0.227 177.097 177.584 -0.434 0.000 1.141 566 A CA -0.637 51.222 52.037 -0.297 0.000 0.773 566 A CB 0.220 19.071 19.000 -0.248 0.000 1.143 566 A HN 0.306 nan 8.150 nan 0.000 0.463 567 V N 2.465 121.983 119.914 -0.660 0.000 2.539 567 V HA 0.027 4.149 4.120 0.003 0.000 0.300 567 V C 1.378 177.029 176.094 -0.739 0.000 1.019 567 V CA 1.698 63.557 62.300 -0.735 0.000 1.160 567 V CB 0.613 31.819 31.823 -1.028 0.000 0.901 567 V HN 1.000 nan 8.190 nan 0.000 0.481 568 S N 2.275 117.744 115.700 -0.385 0.000 2.559 568 S HA 0.028 4.500 4.470 0.003 0.000 0.226 568 S C 1.085 175.622 174.600 -0.106 0.000 1.030 568 S CA 0.075 58.135 58.200 -0.232 0.000 0.956 568 S CB -0.028 63.069 63.200 -0.171 0.000 0.900 568 S HN 0.821 nan 8.310 nan 0.000 0.510 569 N N 1.318 119.959 118.700 -0.099 0.000 2.336 569 N HA 0.228 4.970 4.740 0.003 0.000 0.189 569 N C 0.229 175.755 175.510 0.026 0.000 1.113 569 N CA -0.089 52.939 53.050 -0.037 0.000 0.858 569 N CB -0.424 38.031 38.487 -0.054 0.000 0.970 569 N HN 0.390 nan 8.380 nan 0.000 0.471 570 M N 0.261 119.898 119.600 0.061 0.000 2.267 570 M HA 0.314 4.796 4.480 0.003 0.000 0.303 570 M C -0.439 175.973 176.300 0.187 0.000 1.164 570 M CA -0.758 54.629 55.300 0.145 0.000 1.060 570 M CB 1.570 34.296 32.600 0.209 0.000 1.455 570 M HN 0.035 nan 8.290 nan 0.000 0.483 571 L N 2.329 123.665 121.223 0.188 0.000 2.325 571 L HA 0.480 4.822 4.340 0.003 0.000 0.281 571 L C -1.477 175.497 176.870 0.173 0.000 1.004 571 L CA -0.918 54.020 54.840 0.164 0.000 0.823 571 L CB 1.348 43.459 42.059 0.087 0.000 1.236 571 L HN 0.522 nan 8.230 nan 0.000 0.415 572 L N 5.171 126.504 121.223 0.184 0.000 2.264 572 L HA 0.436 4.778 4.340 0.003 0.000 0.289 572 L C -0.398 176.501 176.870 0.048 0.000 1.044 572 L CA 0.357 55.205 54.840 0.014 0.000 0.807 572 L CB 1.208 43.274 42.059 0.011 0.000 1.192 572 L HN 0.653 nan 8.230 nan 0.000 0.425 573 E N 6.046 126.195 120.200 -0.084 0.000 2.158 573 E HA 0.489 4.841 4.350 0.003 0.000 0.271 573 E C -1.470 175.061 176.600 -0.114 0.000 0.911 573 E CA -0.521 55.838 56.400 -0.068 0.000 0.767 573 E CB 1.115 30.769 29.700 -0.077 0.000 1.120 573 E HN 0.699 nan 8.360 nan 0.000 0.405 574 I N 2.741 123.243 120.570 -0.115 0.000 2.534 574 I HA 0.271 4.443 4.170 0.003 0.000 0.288 574 I C 0.755 176.630 176.117 -0.405 0.000 1.077 574 I CA -0.760 60.354 61.300 -0.311 0.000 1.051 574 I CB 2.067 39.869 38.000 -0.330 0.000 1.234 574 I HN 0.856 nan 8.210 nan 0.000 0.425 575 G N 4.120 112.629 108.800 -0.485 0.000 2.402 575 G HA2 -0.134 3.828 3.960 0.003 0.000 0.300 575 G HA3 -0.134 3.828 3.960 0.003 0.000 0.300 575 G C 1.042 175.948 174.900 0.011 0.000 0.987 575 G CA 0.983 45.985 45.100 -0.163 0.000 0.881 575 G HN 1.595 nan 8.290 nan 0.000 0.512 576 G N -1.966 106.810 108.800 -0.039 0.000 2.241 576 G HA2 -0.242 3.720 3.960 0.003 0.000 0.244 576 G HA3 -0.242 3.720 3.960 0.003 0.000 0.244 576 G C 0.550 175.407 174.900 -0.071 0.000 0.998 576 G CA 0.325 45.419 45.100 -0.011 0.000 0.621 576 G HN 1.217 nan 8.290 nan 0.000 0.519 577 L N 1.129 122.256 121.223 -0.160 0.000 2.397 577 L HA 0.451 4.793 4.340 0.003 0.000 0.271 577 L C 0.363 176.992 176.870 -0.401 0.000 1.148 577 L CA -0.027 54.600 54.840 -0.354 0.000 0.825 577 L CB 0.761 42.485 42.059 -0.558 0.000 1.117 577 L HN 0.223 nan 8.230 nan 0.000 0.456 578 E N 3.250 123.171 120.200 -0.465 0.000 2.114 578 E HA 0.302 4.654 4.350 0.003 0.000 0.266 578 E C -1.369 174.975 176.600 -0.426 0.000 0.896 578 E CA -0.309 55.901 56.400 -0.316 0.000 0.750 578 E CB 1.165 30.770 29.700 -0.158 0.000 1.121 578 E HN 0.288 nan 8.360 nan 0.000 0.413 579 F N 2.058 121.983 119.950 -0.042 0.000 2.309 579 F HA 0.076 4.605 4.527 0.003 0.000 0.366 579 F C 1.578 177.410 175.800 0.052 0.000 1.104 579 F CA -0.475 57.521 58.000 -0.006 0.000 1.179 579 F CB 0.958 39.936 39.000 -0.037 0.000 1.437 579 F HN 0.413 nan 8.300 nan 0.000 0.528 580 S N 1.314 117.126 115.700 0.186 0.000 2.555 580 S HA 0.284 4.756 4.470 0.003 0.000 0.230 580 S C 0.683 175.399 174.600 0.194 0.000 0.978 580 S CA 0.222 58.517 58.200 0.158 0.000 0.934 580 S CB 0.005 63.278 63.200 0.121 0.000 0.766 580 S HN 0.491 nan 8.310 nan 0.000 0.533 581 A N 0.638 123.618 122.820 0.265 0.000 2.385 581 A HA 0.595 4.917 4.320 0.003 0.000 0.290 581 A C -0.176 177.622 177.584 0.356 0.000 1.094 581 A CA -0.583 51.619 52.037 0.276 0.000 0.729 581 A CB 0.490 19.637 19.000 0.245 0.000 1.194 581 A HN 1.024 nan 8.150 nan 0.000 0.442 582 C N -0.155 119.313 119.300 0.280 0.000 3.208 582 C HA 0.441 4.903 4.460 0.003 0.000 0.250 582 C C -2.930 172.183 174.990 0.205 0.000 2.195 582 C CA -1.762 57.402 59.018 0.244 0.000 1.303 582 C CB -0.919 26.988 27.740 0.278 0.000 2.376 582 C HN 0.513 nan 8.230 nan 0.000 0.545 583 P HA 0.191 nan 4.420 nan 0.000 0.261 583 P C -0.401 176.895 177.300 -0.007 0.000 1.173 583 P CA 1.077 64.121 63.100 -0.093 0.000 0.760 583 P CB -0.011 31.594 31.700 -0.159 0.000 0.783 584 F N 0.088 119.968 119.950 -0.116 0.000 2.577 584 F HA 0.827 5.356 4.527 0.003 0.000 0.318 584 F C -0.351 175.362 175.800 -0.145 0.000 1.065 584 F CA -1.265 56.666 58.000 -0.114 0.000 0.929 584 F CB 1.631 40.444 39.000 -0.311 0.000 1.237 584 F HN 0.324 nan 8.300 nan 0.000 0.468 585 S N 1.136 116.923 115.700 0.144 0.000 2.588 585 S HA 0.909 5.381 4.470 0.003 0.000 0.275 585 S C -0.837 173.740 174.600 -0.038 0.000 1.130 585 S CA 0.231 58.459 58.200 0.046 0.000 0.855 585 S CB 1.553 64.882 63.200 0.214 0.000 1.116 585 S HN 1.703 nan 8.310 nan 0.000 0.472 586 S N 0.378 116.016 115.700 -0.103 0.000 4.226 586 S HA 0.766 5.238 4.470 0.003 0.000 0.268 586 S C -1.607 173.002 174.600 0.015 0.000 1.036 586 S CA -0.437 57.652 58.200 -0.185 0.000 1.278 586 S CB -0.451 62.426 63.200 -0.538 0.000 1.727 586 S HN 1.568 nan 8.310 nan 0.000 0.608 587 W N -0.382 120.920 121.300 0.004 0.000 2.864 587 W HA 0.825 5.487 4.660 0.003 0.000 0.343 587 W C -1.319 175.214 176.519 0.024 0.000 1.109 587 W CA -1.546 55.820 57.345 0.035 0.000 1.192 587 W CB 0.043 29.562 29.460 0.097 0.000 1.426 587 W HN 0.659 nan 8.180 nan 0.000 0.529 588 Y N 2.761 123.234 120.300 0.289 0.000 2.397 588 Y HA 0.155 4.707 4.550 0.003 0.000 0.335 588 Y C 1.041 177.004 175.900 0.105 0.000 1.213 588 Y CA -0.436 57.727 58.100 0.105 0.000 1.391 588 Y CB 1.034 39.488 38.460 -0.010 0.000 1.293 588 Y HN 0.412 nan 8.280 nan 0.000 0.557 589 M N 2.447 122.189 119.600 0.238 0.000 2.233 589 M HA 0.263 4.745 4.480 0.003 0.000 0.355 589 M C 1.235 177.529 176.300 -0.009 0.000 1.191 589 M CA 0.144 55.514 55.300 0.116 0.000 1.101 589 M CB 1.137 33.782 32.600 0.076 0.000 1.592 589 M HN 0.912 nan 8.290 nan 0.000 0.461 590 G N 1.364 110.123 108.800 -0.069 0.000 2.556 590 G HA2 -0.318 3.644 3.960 0.003 0.000 0.220 590 G HA3 -0.318 3.644 3.960 0.003 0.000 0.220 590 G C 1.179 175.944 174.900 -0.225 0.000 1.156 590 G CA 1.806 46.792 45.100 -0.190 0.000 0.766 590 G HN 0.885 nan 8.290 nan 0.000 0.583 591 T N -0.632 113.845 114.554 -0.129 0.000 2.803 591 T HA -0.074 4.278 4.350 0.003 0.000 0.269 591 T C 1.954 176.509 174.700 -0.241 0.000 1.052 591 T CA 1.677 63.666 62.100 -0.186 0.000 1.136 591 T CB -0.369 68.377 68.868 -0.203 0.000 0.864 591 T HN 0.542 nan 8.240 nan 0.000 0.467 592 E N 0.937 121.008 120.200 -0.215 0.000 2.130 592 E HA -0.091 4.261 4.350 0.003 0.000 0.196 592 E C 2.060 178.389 176.600 -0.451 0.000 0.998 592 E CA 1.529 57.799 56.400 -0.217 0.000 0.806 592 E CB -0.349 29.353 29.700 0.003 0.000 0.738 592 E HN 0.637 nan 8.360 nan 0.000 0.459 593 I N -0.197 119.954 120.570 -0.699 0.000 2.499 593 I HA -0.007 4.165 4.170 0.003 0.000 0.243 593 I C 2.602 178.195 176.117 -0.873 0.000 1.085 593 I CA 0.751 61.376 61.300 -1.125 0.000 1.422 593 I CB -0.541 36.599 38.000 -1.433 0.000 1.165 593 I HN 0.076 nan 8.210 nan 0.000 0.440 594 G N 0.877 109.374 108.800 -0.504 0.000 2.422 594 G HA2 -0.128 3.834 3.960 0.003 0.000 0.218 594 G HA3 -0.128 3.834 3.960 0.003 0.000 0.218 594 G C 1.595 176.449 174.900 -0.078 0.000 1.146 594 G CA 1.095 46.097 45.100 -0.163 0.000 0.769 594 G HN 0.219 nan 8.290 nan 0.000 0.547 595 V N 0.108 119.923 119.914 -0.165 0.000 2.403 595 V HA 0.083 4.205 4.120 0.003 0.000 0.239 595 V C 2.787 178.813 176.094 -0.114 0.000 1.041 595 V CA 0.967 63.194 62.300 -0.121 0.000 1.051 595 V CB -0.279 31.445 31.823 -0.165 0.000 0.704 595 V HN 0.113 nan 8.190 nan 0.000 0.472 596 R N 0.618 121.014 120.500 -0.173 0.000 2.057 596 R HA -0.008 4.334 4.340 0.003 0.000 0.224 596 R C 1.925 178.160 176.300 -0.109 0.000 1.136 596 R CA 1.396 57.415 56.100 -0.136 0.000 0.968 596 R CB -0.948 29.259 30.300 -0.155 0.000 0.863 596 R HN 0.475 nan 8.270 nan 0.000 0.433 597 D N -0.025 120.222 120.400 -0.256 0.000 2.149 597 D HA -0.097 4.545 4.640 0.003 0.000 0.201 597 D C 1.995 178.267 176.300 -0.047 0.000 0.972 597 D CA 1.115 54.955 54.000 -0.267 0.000 0.835 597 D CB -0.192 40.103 40.800 -0.840 0.000 0.966 597 D HN 0.335 nan 8.370 nan 0.000 0.476 598 Y N -0.372 119.826 120.300 -0.171 0.000 2.314 598 Y HA -0.043 4.509 4.550 0.003 0.000 0.294 598 Y C 2.258 178.194 175.900 0.059 0.000 1.119 598 Y CA 0.281 58.362 58.100 -0.032 0.000 1.179 598 Y CB 0.380 38.797 38.460 -0.071 0.000 1.025 598 Y HN 0.027 nan 8.280 nan 0.000 0.541 599 C N -1.239 118.164 119.300 0.172 0.000 3.097 599 C HA 0.150 4.612 4.460 0.003 0.000 0.335 599 C C 0.253 175.286 174.990 0.073 0.000 1.283 599 C CA -0.752 58.337 59.018 0.118 0.000 1.778 599 C CB -0.570 27.218 27.740 0.079 0.000 2.365 599 C HN 0.260 nan 8.230 nan 0.000 0.627 600 D N 1.675 122.104 120.400 0.049 0.000 2.601 600 D HA -0.085 4.557 4.640 0.003 0.000 0.229 600 D C 1.054 177.389 176.300 0.057 0.000 1.140 600 D CA 0.591 54.611 54.000 0.033 0.000 0.862 600 D CB 0.273 41.089 40.800 0.027 0.000 1.192 600 D HN 0.312 nan 8.370 nan 0.000 0.480 601 N N 0.407 119.131 118.700 0.040 0.000 2.309 601 N HA -0.125 4.617 4.740 0.003 0.000 0.182 601 N C 0.428 175.965 175.510 0.046 0.000 1.018 601 N CA 0.621 53.699 53.050 0.047 0.000 0.876 601 N CB 0.240 38.748 38.487 0.035 0.000 0.972 601 N HN 0.175 nan 8.380 nan 0.000 0.434 602 S N 0.050 115.775 115.700 0.041 0.000 2.577 602 S HA 0.241 4.713 4.470 0.003 0.000 0.219 602 S C 0.778 175.404 174.600 0.043 0.000 0.962 602 S CA -0.328 57.894 58.200 0.036 0.000 0.921 602 S CB 0.651 63.871 63.200 0.033 0.000 0.789 602 S HN 0.205 nan 8.310 nan 0.000 0.497 603 R N 0.360 120.903 120.500 0.071 0.000 2.261 603 R HA 0.385 4.727 4.340 0.003 0.000 0.116 603 R C 0.810 177.162 176.300 0.086 0.000 1.533 603 R CA -0.363 55.803 56.100 0.110 0.000 1.423 603 R CB -0.968 29.453 30.300 0.202 0.000 1.225 603 R HN 0.204 nan 8.270 nan 0.000 0.476 604 Y N 1.277 121.680 120.300 0.171 0.000 2.516 604 Y HA 0.039 4.591 4.550 0.003 0.000 0.291 604 Y C 0.442 176.418 175.900 0.126 0.000 1.131 604 Y CA 0.831 59.040 58.100 0.182 0.000 1.281 604 Y CB -0.242 38.407 38.460 0.314 0.000 1.013 604 Y HN 0.539 nan 8.280 nan 0.000 0.554 605 N N 0.950 119.792 118.700 0.236 0.000 2.642 605 N HA -0.216 4.526 4.740 0.003 0.000 0.269 605 N C 0.360 175.960 175.510 0.150 0.000 1.073 605 N CA 0.344 53.487 53.050 0.155 0.000 0.748 605 N CB -0.906 37.642 38.487 0.101 0.000 0.894 605 N HN 0.593 nan 8.380 nan 0.000 0.548 606 I N -1.878 118.786 120.570 0.157 0.000 4.018 606 I HA 0.128 4.300 4.170 0.003 0.000 0.337 606 I C 1.558 177.754 176.117 0.131 0.000 1.327 606 I CA -0.501 60.867 61.300 0.114 0.000 1.100 606 I CB 0.046 38.072 38.000 0.043 0.000 1.025 606 I HN 0.239 nan 8.210 nan 0.000 0.396 607 L N 1.258 122.580 121.223 0.166 0.000 1.989 607 L HA -0.186 4.157 4.340 0.003 0.000 0.211 607 L C 2.655 179.706 176.870 0.301 0.000 1.071 607 L CA 1.929 56.907 54.840 0.231 0.000 0.749 607 L CB -0.503 41.679 42.059 0.205 0.000 0.890 607 L HN 0.349 nan 8.230 nan 0.000 0.431 608 E N -0.100 120.260 120.200 0.267 0.000 2.048 608 E HA -0.291 4.061 4.350 0.003 0.000 0.202 608 E C 1.999 178.624 176.600 0.040 0.000 1.021 608 E CA 2.045 58.534 56.400 0.148 0.000 0.825 608 E CB -0.153 29.593 29.700 0.076 0.000 0.756 608 E HN 0.595 nan 8.360 nan 0.000 0.454 609 E N 0.415 120.638 120.200 0.038 0.000 2.038 609 E HA -0.190 4.162 4.350 0.003 0.000 0.195 609 E C 2.288 178.881 176.600 -0.012 0.000 1.000 609 E CA 1.560 57.952 56.400 -0.013 0.000 0.803 609 E CB -0.276 29.423 29.700 -0.002 0.000 0.750 609 E HN 0.081 nan 8.360 nan 0.000 0.448 610 V N 1.782 121.747 119.914 0.085 0.000 2.392 610 V HA -0.316 3.806 4.120 0.003 0.000 0.249 610 V C 2.429 178.611 176.094 0.147 0.000 1.059 610 V CA 1.893 64.315 62.300 0.203 0.000 1.051 610 V CB -0.936 31.071 31.823 0.305 0.000 0.658 610 V HN 0.379 nan 8.190 nan 0.000 0.455 611 A N -0.112 122.791 122.820 0.139 0.000 1.845 611 A HA -0.262 4.060 4.320 0.003 0.000 0.215 611 A C 2.274 179.790 177.584 -0.114 0.000 1.195 611 A CA 2.189 54.283 52.037 0.095 0.000 0.616 611 A CB -0.551 18.545 19.000 0.160 0.000 0.832 611 A HN 0.518 nan 8.150 nan 0.000 0.443 612 K N -0.136 120.156 120.400 -0.181 0.000 2.015 612 K HA -0.219 4.103 4.320 0.003 0.000 0.220 612 K C 2.057 178.440 176.600 -0.362 0.000 1.055 612 K CA 1.964 58.099 56.287 -0.253 0.000 0.951 612 K CB -0.216 32.153 32.500 -0.218 0.000 0.725 612 K HN 0.284 nan 8.250 nan 0.000 0.449 613 K N 0.301 120.392 120.400 -0.515 0.000 2.160 613 K HA -0.158 4.164 4.320 0.003 0.000 0.206 613 K C 1.926 177.896 176.600 -1.051 0.000 1.047 613 K CA 1.513 57.203 56.287 -0.995 0.000 0.930 613 K CB -0.203 31.261 32.500 -1.727 0.000 0.720 613 K HN 0.356 nan 8.250 nan 0.000 0.450 614 M N 0.242 119.473 119.600 -0.616 0.000 2.595 614 M HA -0.034 4.448 4.480 0.003 0.000 0.248 614 M C -0.324 175.821 176.300 -0.258 0.000 1.119 614 M CA 0.164 55.243 55.300 -0.368 0.000 1.079 614 M CB -0.279 32.285 32.600 -0.060 0.000 1.472 614 M HN 0.002 nan 8.290 nan 0.000 0.501 615 D N 2.118 122.355 120.400 -0.271 0.000 2.904 615 D HA -0.153 4.489 4.640 0.003 0.000 0.231 615 D C -1.106 175.119 176.300 -0.125 0.000 1.185 615 D CA 0.472 54.353 54.000 -0.199 0.000 0.783 615 D CB -0.656 40.031 40.800 -0.188 0.000 0.961 615 D HN 0.270 nan 8.370 nan 0.000 0.409 616 L N 0.670 121.829 121.223 -0.107 0.000 2.375 616 L HA 0.371 4.713 4.340 0.003 0.000 0.268 616 L C 0.904 177.717 176.870 -0.095 0.000 1.058 616 L CA -0.989 53.831 54.840 -0.033 0.000 0.803 616 L CB 0.899 43.010 42.059 0.086 0.000 1.212 616 L HN 0.064 nan 8.230 nan 0.000 0.451 617 D N 2.237 122.620 120.400 -0.028 0.000 2.357 617 D HA 0.074 4.717 4.640 0.003 0.000 0.265 617 D C 0.308 176.518 176.300 -0.149 0.000 1.334 617 D CA 0.440 54.405 54.000 -0.058 0.000 0.984 617 D CB 0.647 41.457 40.800 0.018 0.000 1.077 617 D HN 0.355 nan 8.370 nan 0.000 0.514 618 M N 2.864 122.226 119.600 -0.398 0.000 2.419 618 M HA 0.170 4.652 4.480 0.003 0.000 0.252 618 M C 1.662 177.745 176.300 -0.362 0.000 1.143 618 M CA -0.247 54.539 55.300 -0.857 0.000 0.985 618 M CB 0.580 32.460 32.600 -1.199 0.000 1.489 618 M HN 0.152 nan 8.290 nan 0.000 0.484 619 R N 1.838 122.249 120.500 -0.148 0.000 2.062 619 R HA -0.022 4.320 4.340 0.003 0.000 0.229 619 R C 0.239 176.566 176.300 0.045 0.000 1.128 619 R CA 0.985 57.055 56.100 -0.050 0.000 0.960 619 R CB -0.118 30.162 30.300 -0.034 0.000 0.855 619 R HN 0.336 nan 8.270 nan 0.000 0.432 620 K N 0.470 120.932 120.400 0.103 0.000 2.323 620 K HA 0.237 4.559 4.320 0.003 0.000 0.259 620 K C 0.499 177.255 176.600 0.261 0.000 0.947 620 K CA -0.321 56.055 56.287 0.147 0.000 0.819 620 K CB 1.897 34.453 32.500 0.093 0.000 1.109 620 K HN -0.097 nan 8.250 nan 0.000 0.429 621 T N -1.389 113.302 114.554 0.228 0.000 2.897 621 T HA -0.219 4.133 4.350 0.003 0.000 0.271 621 T C 1.626 176.366 174.700 0.067 0.000 1.084 621 T CA 1.691 63.883 62.100 0.154 0.000 1.123 621 T CB -0.513 68.386 68.868 0.053 0.000 0.865 621 T HN 0.629 nan 8.240 nan 0.000 0.496 622 S N 1.567 117.316 115.700 0.082 0.000 2.607 622 S HA 0.008 4.480 4.470 0.003 0.000 0.224 622 S C 2.099 176.740 174.600 0.068 0.000 0.969 622 S CA 0.554 58.784 58.200 0.050 0.000 0.927 622 S CB -0.669 62.557 63.200 0.042 0.000 0.772 622 S HN 0.779 nan 8.310 nan 0.000 0.533 623 S N 2.129 117.906 115.700 0.128 0.000 2.481 623 S HA 0.134 4.606 4.470 0.003 0.000 0.231 623 S C 1.015 175.686 174.600 0.118 0.000 0.996 623 S CA 0.415 58.703 58.200 0.145 0.000 0.942 623 S CB -0.998 62.337 63.200 0.224 0.000 0.768 623 S HN 0.627 nan 8.310 nan 0.000 0.520 624 L N 0.659 121.911 121.223 0.047 0.000 3.717 624 L HA -0.165 4.177 4.340 0.003 0.000 0.411 624 L C 1.557 178.415 176.870 -0.021 0.000 1.233 624 L CA 0.695 55.505 54.840 -0.052 0.000 0.917 624 L CB -2.592 39.459 42.059 -0.014 0.000 1.902 624 L HN 0.748 nan 8.230 nan 0.000 0.894 625 W N 0.157 121.474 121.300 0.027 0.000 2.381 625 W HA -0.125 4.537 4.660 0.003 0.000 0.301 625 W C 1.759 178.304 176.519 0.044 0.000 1.205 625 W CA 1.297 58.662 57.345 0.033 0.000 1.285 625 W CB -0.751 28.720 29.460 0.019 0.000 1.133 625 W HN 0.226 nan 8.180 nan 0.000 0.521 626 K N 1.087 120.943 120.400 -0.907 0.000 2.044 626 K HA -0.215 4.107 4.320 0.003 0.000 0.210 626 K C 1.515 177.971 176.600 -0.240 0.000 1.049 626 K CA 2.627 58.480 56.287 -0.723 0.000 0.927 626 K CB -0.435 31.479 32.500 -0.976 0.000 0.713 626 K HN 0.082 nan 8.250 nan 0.000 0.443 627 D N 0.382 120.659 120.400 -0.204 0.000 2.117 627 D HA -0.147 4.495 4.640 0.003 0.000 0.197 627 D C 2.024 178.330 176.300 0.009 0.000 0.987 627 D CA 1.035 54.986 54.000 -0.082 0.000 0.829 627 D CB -0.026 40.730 40.800 -0.073 0.000 0.961 627 D HN 0.200 nan 8.370 nan 0.000 0.460 628 Q N -0.036 119.798 119.800 0.057 0.000 2.050 628 Q HA -0.115 4.227 4.340 0.003 0.000 0.202 628 Q C 2.245 178.352 176.000 0.178 0.000 0.980 628 Q CA 1.360 57.239 55.803 0.125 0.000 0.840 628 Q CB -0.147 28.685 28.738 0.157 0.000 0.898 628 Q HN 0.298 nan 8.270 nan 0.000 0.424 629 A N 0.685 123.632 122.820 0.211 0.000 1.883 629 A HA -0.220 4.103 4.320 0.003 0.000 0.217 629 A C 2.008 179.723 177.584 0.217 0.000 1.186 629 A CA 1.383 53.580 52.037 0.266 0.000 0.624 629 A CB -0.837 18.345 19.000 0.304 0.000 0.822 629 A HN 0.404 nan 8.150 nan 0.000 0.444 630 L N 0.044 121.344 121.223 0.129 0.000 2.013 630 L HA -0.173 4.169 4.340 0.003 0.000 0.212 630 L C 2.441 179.367 176.870 0.094 0.000 1.073 630 L CA 2.152 57.045 54.840 0.088 0.000 0.753 630 L CB -0.524 41.542 42.059 0.012 0.000 0.890 630 L HN 0.190 nan 8.230 nan 0.000 0.432 631 V N -0.438 119.531 119.914 0.093 0.000 2.295 631 V HA -0.232 3.890 4.120 0.003 0.000 0.246 631 V C 2.626 178.782 176.094 0.103 0.000 1.049 631 V CA 1.751 64.103 62.300 0.086 0.000 1.024 631 V CB -0.746 31.128 31.823 0.084 0.000 0.648 631 V HN 0.440 nan 8.190 nan 0.000 0.447 632 E N 0.243 120.546 120.200 0.172 0.000 2.038 632 E HA -0.187 4.165 4.350 0.003 0.000 0.195 632 E C 2.169 178.864 176.600 0.157 0.000 1.000 632 E CA 1.487 58.020 56.400 0.221 0.000 0.803 632 E CB -0.484 29.448 29.700 0.387 0.000 0.750 632 E HN 0.572 nan 8.360 nan 0.000 0.448 633 I N 1.297 122.010 120.570 0.238 0.000 2.194 633 I HA -0.333 3.839 4.170 0.003 0.000 0.246 633 I C 1.744 177.923 176.117 0.102 0.000 1.093 633 I CA 1.412 62.862 61.300 0.250 0.000 1.355 633 I CB -0.383 37.798 38.000 0.302 0.000 1.046 633 I HN 0.084 nan 8.210 nan 0.000 0.413 634 N N 0.613 119.348 118.700 0.059 0.000 2.270 634 N HA -0.018 4.724 4.740 0.003 0.000 0.181 634 N C 1.861 177.341 175.510 -0.049 0.000 1.016 634 N CA 0.798 53.850 53.050 0.002 0.000 0.870 634 N CB -0.058 38.436 38.487 0.012 0.000 0.979 634 N HN 0.282 nan 8.380 nan 0.000 0.431 635 I N 0.395 120.914 120.570 -0.085 0.000 2.286 635 I HA -0.241 3.931 4.170 0.003 0.000 0.248 635 I C 2.111 178.053 176.117 -0.292 0.000 1.115 635 I CA 0.820 62.005 61.300 -0.191 0.000 1.392 635 I CB -0.162 37.678 38.000 -0.266 0.000 1.065 635 I HN 0.182 nan 8.210 nan 0.000 0.418 636 A N -0.114 122.480 122.820 -0.377 0.000 1.968 636 A HA -0.092 4.230 4.320 0.003 0.000 0.217 636 A C 2.381 179.887 177.584 -0.129 0.000 1.169 636 A CA 1.126 52.891 52.037 -0.453 0.000 0.638 636 A CB -0.640 17.804 19.000 -0.927 0.000 0.812 636 A HN 0.228 nan 8.150 nan 0.000 0.446 637 V N 0.159 120.037 119.914 -0.061 0.000 2.270 637 V HA -0.223 3.899 4.120 0.003 0.000 0.245 637 V C 2.553 178.619 176.094 -0.046 0.000 1.043 637 V CA 1.962 64.253 62.300 -0.014 0.000 1.014 637 V CB -0.716 31.034 31.823 -0.121 0.000 0.645 637 V HN 0.586 nan 8.190 nan 0.000 0.447 638 L N -1.228 119.943 121.223 -0.086 0.000 2.079 638 L HA -0.234 4.108 4.340 0.003 0.000 0.210 638 L C 2.458 179.351 176.870 0.039 0.000 1.081 638 L CA 1.948 56.754 54.840 -0.057 0.000 0.752 638 L CB -0.772 41.255 42.059 -0.053 0.000 0.896 638 L HN 0.419 nan 8.230 nan 0.000 0.433 639 Y N 0.626 120.865 120.300 -0.102 0.000 2.133 639 Y HA -0.254 4.298 4.550 0.003 0.000 0.287 639 Y C 2.831 178.717 175.900 -0.023 0.000 1.134 639 Y CA 1.683 59.719 58.100 -0.106 0.000 1.133 639 Y CB -0.350 37.973 38.460 -0.228 0.000 0.987 639 Y HN 0.043 nan 8.280 nan 0.000 0.502 640 S N 0.330 116.021 115.700 -0.016 0.000 2.359 640 S HA -0.212 4.260 4.470 0.003 0.000 0.223 640 S C 1.829 176.425 174.600 -0.007 0.000 1.039 640 S CA 1.749 59.925 58.200 -0.040 0.000 1.042 640 S CB -0.835 62.449 63.200 0.139 0.000 0.915 640 S HN 0.434 nan 8.310 nan 0.000 0.439 641 F N 1.801 121.689 119.950 -0.104 0.000 2.095 641 F HA -0.124 4.405 4.527 0.004 0.000 0.298 641 F C 2.684 178.417 175.800 -0.111 0.000 1.104 641 F CA 1.193 59.151 58.000 -0.070 0.000 1.232 641 F CB -0.821 38.165 39.000 -0.022 0.000 0.987 641 F HN 0.234 nan 8.300 nan 0.000 0.475 642 Q N -0.945 118.887 119.800 0.054 0.000 2.226 642 Q HA -0.139 4.203 4.340 0.003 0.000 0.204 642 Q C 2.258 178.178 176.000 -0.134 0.000 0.975 642 Q CA 1.549 57.326 55.803 -0.043 0.000 0.866 642 Q CB -0.280 28.425 28.738 -0.054 0.000 0.915 642 Q HN 0.248 nan 8.270 nan 0.000 0.440 643 S N 0.623 116.174 115.700 -0.248 0.000 2.461 643 S HA -0.060 4.412 4.470 0.003 0.000 0.228 643 S C 0.498 174.989 174.600 -0.182 0.000 1.005 643 S CA 0.787 58.814 58.200 -0.288 0.000 0.942 643 S CB 0.147 63.042 63.200 -0.507 0.000 0.776 643 S HN 0.316 nan 8.310 nan 0.000 0.514 644 D N 0.638 120.942 120.400 -0.160 0.000 2.368 644 D HA 0.208 4.850 4.640 0.003 0.000 0.218 644 D C -0.098 176.134 176.300 -0.113 0.000 1.112 644 D CA 0.038 53.956 54.000 -0.138 0.000 0.834 644 D CB 0.047 40.744 40.800 -0.172 0.000 0.953 644 D HN 0.002 nan 8.370 nan 0.000 0.505 645 K N -0.361 119.982 120.400 -0.095 0.000 3.156 645 K HA -0.134 4.188 4.320 0.003 0.000 0.266 645 K C -0.870 175.690 176.600 -0.067 0.000 0.966 645 K CA 0.238 56.480 56.287 -0.074 0.000 0.719 645 K CB -1.638 30.820 32.500 -0.071 0.000 1.333 645 K HN 0.039 nan 8.250 nan 0.000 0.468 646 V N 1.077 120.958 119.914 -0.054 0.000 2.370 646 V HA 0.192 4.315 4.120 0.003 0.000 0.279 646 V C 0.801 176.959 176.094 0.106 0.000 1.029 646 V CA -0.825 61.467 62.300 -0.014 0.000 0.870 646 V CB 1.790 33.523 31.823 -0.149 0.000 0.984 646 V HN 0.367 nan 8.190 nan 0.000 0.451 647 T N 6.503 121.079 114.554 0.037 0.000 2.939 647 T HA 0.330 4.682 4.350 0.003 0.000 0.312 647 T C -0.195 174.576 174.700 0.119 0.000 1.064 647 T CA 0.936 62.992 62.100 -0.073 0.000 1.136 647 T CB 0.123 68.800 68.868 -0.319 0.000 1.035 647 T HN 0.601 nan 8.240 nan 0.000 0.538 648 I N 1.758 122.334 120.570 0.011 0.000 2.842 648 I HA 0.544 4.716 4.170 0.003 0.000 0.296 648 I C -1.704 174.453 176.117 0.068 0.000 1.538 648 I CA -0.908 60.469 61.300 0.129 0.000 0.994 648 I CB 1.857 39.890 38.000 0.056 0.000 1.372 648 I HN 0.471 nan 8.210 nan 0.000 0.478 649 V N 4.921 124.931 119.914 0.161 0.000 2.709 649 V HA 0.497 4.619 4.120 0.003 0.000 0.308 649 V C -1.282 174.848 176.094 0.059 0.000 1.062 649 V CA -0.303 62.073 62.300 0.127 0.000 0.901 649 V CB 2.206 34.184 31.823 0.258 0.000 1.003 649 V HN 0.847 nan 8.190 nan 0.000 0.425 650 D N 4.192 124.590 120.400 -0.003 0.000 2.329 650 D HA 0.188 4.830 4.640 0.003 0.000 0.246 650 D C 1.276 177.496 176.300 -0.133 0.000 1.111 650 D CA 0.194 54.136 54.000 -0.095 0.000 0.941 650 D CB 0.504 41.210 40.800 -0.156 0.000 1.169 650 D HN 0.735 nan 8.370 nan 0.000 0.441 651 H N 0.241 119.227 119.070 -0.141 0.000 2.489 651 H HA -0.139 4.419 4.556 0.003 0.000 0.293 651 H C 0.856 176.073 175.328 -0.185 0.000 1.066 651 H CA 1.171 57.103 56.048 -0.193 0.000 1.305 651 H CB -0.446 29.146 29.762 -0.282 0.000 1.386 651 H HN 0.515 nan 8.280 nan 0.000 0.551 652 H N 1.284 120.203 119.070 -0.251 0.000 2.284 652 H HA 0.000 4.558 4.556 0.003 0.000 0.304 652 H C 2.439 177.763 175.328 -0.007 0.000 1.069 652 H CA 1.329 57.325 56.048 -0.086 0.000 1.327 652 H CB -0.136 29.543 29.762 -0.138 0.000 1.387 652 H HN 0.304 nan 8.280 nan 0.000 0.498 653 S N 0.868 116.627 115.700 0.099 0.000 2.359 653 S HA -0.163 4.309 4.470 0.003 0.000 0.224 653 S C 2.478 177.147 174.600 0.115 0.000 1.035 653 S CA 1.081 59.337 58.200 0.092 0.000 1.018 653 S CB -0.383 62.858 63.200 0.068 0.000 0.876 653 S HN 0.545 nan 8.310 nan 0.000 0.448 654 A N 1.532 124.415 122.820 0.106 0.000 1.883 654 A HA -0.162 4.160 4.320 0.003 0.000 0.217 654 A C 2.474 180.152 177.584 0.156 0.000 1.186 654 A CA 2.341 54.458 52.037 0.133 0.000 0.624 654 A CB -1.464 17.599 19.000 0.105 0.000 0.822 654 A HN 0.661 nan 8.150 nan 0.000 0.444 655 T N -2.445 112.190 114.554 0.136 0.000 2.857 655 T HA -0.091 4.261 4.350 0.003 0.000 0.266 655 T C 1.756 176.593 174.700 0.228 0.000 1.048 655 T CA 1.346 63.550 62.100 0.174 0.000 1.139 655 T CB -0.305 68.635 68.868 0.121 0.000 0.874 655 T HN 0.601 nan 8.240 nan 0.000 0.455 656 E N 1.189 121.499 120.200 0.183 0.000 2.058 656 E HA -0.157 4.195 4.350 0.003 0.000 0.194 656 E C 2.345 179.043 176.600 0.164 0.000 0.997 656 E CA 1.402 57.899 56.400 0.162 0.000 0.801 656 E CB -0.277 29.499 29.700 0.128 0.000 0.746 656 E HN 0.523 nan 8.360 nan 0.000 0.450 657 S N 0.073 115.876 115.700 0.172 0.000 2.382 657 S HA -0.157 4.315 4.470 0.003 0.000 0.228 657 S C 1.479 176.210 174.600 0.217 0.000 1.027 657 S CA 1.159 59.461 58.200 0.170 0.000 0.991 657 S CB -0.415 62.886 63.200 0.168 0.000 0.823 657 S HN 0.408 nan 8.310 nan 0.000 0.469 658 F N 2.026 122.051 119.950 0.125 0.000 2.234 658 F HA -0.043 4.486 4.527 0.003 0.000 0.299 658 F C 1.728 177.633 175.800 0.175 0.000 1.087 658 F CA 0.806 58.903 58.000 0.162 0.000 1.340 658 F CB -0.157 38.917 39.000 0.124 0.000 1.031 658 F HN 0.086 nan 8.300 nan 0.000 0.500 659 I N 0.922 121.566 120.570 0.123 0.000 2.142 659 I HA -0.292 3.880 4.170 0.003 0.000 0.240 659 I C 2.221 178.316 176.117 -0.036 0.000 1.078 659 I CA 1.523 62.834 61.300 0.019 0.000 1.343 659 I CB -1.354 36.713 38.000 0.111 0.000 1.046 659 I HN 0.169 nan 8.210 nan 0.000 0.405 660 K N -0.327 120.091 120.400 0.030 0.000 2.044 660 K HA -0.286 4.036 4.320 0.003 0.000 0.210 660 K C 2.198 178.803 176.600 0.008 0.000 1.049 660 K CA 2.007 58.310 56.287 0.028 0.000 0.927 660 K CB -0.547 31.990 32.500 0.061 0.000 0.713 660 K HN 0.349 nan 8.250 nan 0.000 0.443 661 H N 0.800 119.814 119.070 -0.094 0.000 2.290 661 H HA -0.089 4.469 4.556 0.003 0.000 0.298 661 H C 2.091 177.302 175.328 -0.195 0.000 1.087 661 H CA 2.197 58.171 56.048 -0.123 0.000 1.291 661 H CB -0.173 29.516 29.762 -0.122 0.000 1.369 661 H HN 0.105 nan 8.280 nan 0.000 0.492 662 M N 0.087 119.384 119.600 -0.505 0.000 2.108 662 M HA -0.213 4.269 4.480 0.003 0.000 0.261 662 M C 2.078 178.312 176.300 -0.111 0.000 1.066 662 M CA 2.221 57.248 55.300 -0.456 0.000 1.107 662 M CB -0.080 32.229 32.600 -0.486 0.000 1.356 662 M HN 0.463 nan 8.290 nan 0.000 0.406 663 E N -0.023 120.122 120.200 -0.092 0.000 2.038 663 E HA -0.247 4.105 4.350 0.003 0.000 0.195 663 E C 1.771 178.372 176.600 0.001 0.000 1.000 663 E CA 1.528 57.916 56.400 -0.019 0.000 0.803 663 E CB -0.249 29.430 29.700 -0.035 0.000 0.750 663 E HN 0.501 nan 8.360 nan 0.000 0.448 664 N N 0.716 119.384 118.700 -0.053 0.000 2.104 664 N HA -0.192 4.550 4.740 0.003 0.000 0.190 664 N C 1.576 177.041 175.510 -0.076 0.000 1.024 664 N CA 1.119 54.144 53.050 -0.042 0.000 0.853 664 N CB 0.001 38.475 38.487 -0.021 0.000 1.008 664 N HN 0.104 nan 8.380 nan 0.000 0.424 665 E N -0.536 119.542 120.200 -0.203 0.000 2.118 665 E HA -0.174 4.178 4.350 0.003 0.000 0.195 665 E C 1.848 178.338 176.600 -0.184 0.000 0.992 665 E CA 0.887 57.127 56.400 -0.268 0.000 0.804 665 E CB -0.428 28.975 29.700 -0.496 0.000 0.741 665 E HN 0.574 nan 8.360 nan 0.000 0.458 666 Y N 1.066 121.290 120.300 -0.128 0.000 2.200 666 Y HA -0.115 4.438 4.550 0.004 0.000 0.290 666 Y C 2.586 178.462 175.900 -0.039 0.000 1.137 666 Y CA 1.313 59.377 58.100 -0.060 0.000 1.163 666 Y CB -0.095 38.339 38.460 -0.043 0.000 0.988 666 Y HN -0.013 nan 8.280 nan 0.000 0.518 667 R N -0.564 119.998 120.500 0.102 0.000 2.082 667 R HA -0.212 4.130 4.340 0.003 0.000 0.234 667 R C 2.329 178.641 176.300 0.020 0.000 1.136 667 R CA 1.972 58.102 56.100 0.051 0.000 0.935 667 R CB -1.236 29.081 30.300 0.029 0.000 0.842 667 R HN 0.530 nan 8.270 nan 0.000 0.430 668 C N -1.174 118.124 119.300 -0.002 0.000 2.563 668 C HA 0.308 4.770 4.460 0.003 0.000 0.268 668 C C 2.048 177.022 174.990 -0.027 0.000 1.365 668 C CA -0.299 58.715 59.018 -0.006 0.000 1.754 668 C CB -0.292 27.453 27.740 0.009 0.000 1.932 668 C HN 0.395 nan 8.230 nan 0.000 0.536 669 R N 0.099 120.561 120.500 -0.063 0.000 2.517 669 R HA 0.306 4.648 4.340 0.003 0.000 0.265 669 R C 1.392 177.622 176.300 -0.116 0.000 0.921 669 R CA 0.824 56.866 56.100 -0.096 0.000 1.054 669 R CB 0.376 30.587 30.300 -0.148 0.000 1.340 669 R HN 0.610 nan 8.270 nan 0.000 0.551 670 G N 0.341 109.080 108.800 -0.102 0.000 2.160 670 G HA2 -0.139 3.823 3.960 0.003 0.000 0.244 670 G HA3 -0.139 3.823 3.960 0.003 0.000 0.244 670 G C 0.110 174.881 174.900 -0.215 0.000 1.022 670 G CA 0.271 45.324 45.100 -0.078 0.000 0.741 670 G HN 0.823 nan 8.290 nan 0.000 0.508 671 G N -2.516 105.962 108.800 -0.537 0.000 2.350 671 G HA2 0.532 4.494 3.960 0.003 0.000 0.304 671 G HA3 0.532 4.494 3.960 0.003 0.000 0.304 671 G C -0.642 173.818 174.900 -0.734 0.000 1.421 671 G CA 0.475 45.015 45.100 -0.934 0.000 0.934 671 G HN 2.050 nan 8.290 nan 0.000 0.632 672 C N 1.794 120.721 119.300 -0.620 0.000 3.140 672 C HA 0.629 5.091 4.460 0.003 0.000 0.374 672 C C -2.725 172.134 174.990 -0.218 0.000 1.055 672 C CA -1.080 57.731 59.018 -0.344 0.000 1.315 672 C CB 0.319 27.858 27.740 -0.334 0.000 1.732 672 C HN 0.676 nan 8.230 nan 0.000 0.532 673 P HA 0.411 nan 4.420 nan 0.000 0.264 673 P C -0.494 176.709 177.300 -0.163 0.000 1.193 673 P CA 0.700 63.440 63.100 -0.601 0.000 0.763 673 P CB 0.714 31.898 31.700 -0.861 0.000 0.810 674 A N 2.200 124.995 122.820 -0.042 0.000 2.488 674 A HA 0.462 4.784 4.320 0.003 0.000 0.298 674 A C -1.232 176.413 177.584 0.102 0.000 1.044 674 A CA -0.482 51.627 52.037 0.121 0.000 0.693 674 A CB 1.236 20.442 19.000 0.342 0.000 1.272 674 A HN 0.423 nan 8.150 nan 0.000 0.402 675 D N 1.977 122.427 120.400 0.083 0.000 2.467 675 D HA 0.137 4.779 4.640 0.003 0.000 0.220 675 D C 0.791 177.220 176.300 0.216 0.000 1.103 675 D CA -0.534 53.544 54.000 0.130 0.000 0.886 675 D CB 0.315 41.143 40.800 0.047 0.000 1.025 675 D HN 0.585 nan 8.370 nan 0.000 0.514 676 W N 3.949 125.293 121.300 0.073 0.000 2.304 676 W HA -0.286 4.377 4.660 0.004 0.000 0.315 676 W C 1.691 178.249 176.519 0.066 0.000 1.233 676 W CA 1.377 58.754 57.345 0.054 0.000 1.261 676 W CB -0.059 29.410 29.460 0.016 0.000 1.150 676 W HN 0.308 nan 8.180 nan 0.000 0.494 677 V N -0.483 119.711 119.914 0.466 0.000 2.380 677 V HA -0.322 3.800 4.120 0.003 0.000 0.251 677 V C 1.600 177.805 176.094 0.185 0.000 1.063 677 V CA 2.154 64.676 62.300 0.370 0.000 1.055 677 V CB -0.931 31.124 31.823 0.387 0.000 0.657 677 V HN 0.323 nan 8.190 nan 0.000 0.455 678 W N -1.327 119.955 121.300 -0.030 0.000 2.588 678 W HA 0.208 4.870 4.660 0.003 0.000 0.277 678 W C 2.204 178.616 176.519 -0.178 0.000 1.221 678 W CA -0.005 57.294 57.345 -0.077 0.000 1.355 678 W CB -0.166 29.274 29.460 -0.033 0.000 1.083 678 W HN 0.070 nan 8.180 nan 0.000 0.581 679 I N 0.131 120.675 120.570 -0.042 0.000 2.226 679 I HA -0.129 4.043 4.170 0.003 0.000 0.245 679 I C 0.724 176.641 176.117 -0.334 0.000 1.100 679 I CA 0.908 62.050 61.300 -0.263 0.000 1.374 679 I CB -1.763 36.013 38.000 -0.373 0.000 1.057 679 I HN -0.405 nan 8.210 nan 0.000 0.413 680 V N 3.978 123.603 119.914 -0.482 0.000 2.485 680 V HA 0.060 4.182 4.120 0.003 0.000 0.287 680 V C -1.843 174.064 176.094 -0.312 0.000 1.022 680 V CA -1.046 60.953 62.300 -0.502 0.000 1.067 680 V CB -0.098 31.186 31.823 -0.899 0.000 0.967 680 V HN 0.137 nan 8.190 nan 0.000 0.479 681 P HA 0.127 nan 4.420 nan 0.000 0.268 681 P C -2.126 175.034 177.300 -0.234 0.000 1.208 681 P CA -1.032 61.932 63.100 -0.227 0.000 0.777 681 P CB -0.032 31.529 31.700 -0.232 0.000 0.875 682 P HA 0.064 nan 4.420 nan 0.000 0.245 682 P C 0.087 177.267 177.300 -0.200 0.000 1.212 682 P CA 0.987 63.964 63.100 -0.205 0.000 0.774 682 P CB -0.078 31.497 31.700 -0.207 0.000 0.999 683 M N -5.123 114.317 119.600 -0.267 0.000 2.575 683 M HA 0.538 5.020 4.480 0.003 0.000 0.284 683 M C -0.408 175.735 176.300 -0.262 0.000 1.253 683 M CA -0.656 54.493 55.300 -0.252 0.000 0.861 683 M CB 1.935 34.364 32.600 -0.284 0.000 1.733 683 M HN -0.373 nan 8.290 nan 0.000 0.462 684 S N 0.749 116.354 115.700 -0.158 0.000 3.533 684 S HA -0.185 4.287 4.470 0.003 0.000 0.347 684 S C 1.109 175.652 174.600 -0.095 0.000 1.101 684 S CA 0.940 59.086 58.200 -0.089 0.000 1.009 684 S CB -1.928 61.270 63.200 -0.003 0.000 0.916 684 S HN 1.198 nan 8.310 nan 0.000 0.496 685 G N 2.250 110.977 108.800 -0.122 0.000 2.681 685 G HA2 -0.359 3.603 3.960 0.003 0.000 0.220 685 G HA3 -0.359 3.603 3.960 0.003 0.000 0.220 685 G C 1.456 176.243 174.900 -0.188 0.000 1.210 685 G CA 1.669 46.719 45.100 -0.084 0.000 0.783 685 G HN 1.289 nan 8.290 nan 0.000 0.609 686 S N 0.752 116.098 115.700 -0.590 0.000 2.555 686 S HA 0.035 4.507 4.470 0.003 0.000 0.230 686 S C 2.167 176.683 174.600 -0.140 0.000 0.978 686 S CA 1.008 58.636 58.200 -0.952 0.000 0.934 686 S CB -0.385 61.985 63.200 -1.383 0.000 0.766 686 S HN 0.779 nan 8.310 nan 0.000 0.533 687 I N 0.562 121.122 120.570 -0.017 0.000 3.793 687 I HA 0.190 4.362 4.170 0.003 0.000 0.315 687 I C 0.664 176.918 176.117 0.228 0.000 1.275 687 I CA -0.075 61.307 61.300 0.136 0.000 1.214 687 I CB -0.671 37.406 38.000 0.128 0.000 1.018 687 I HN 0.234 nan 8.210 nan 0.000 0.439 688 T N -1.405 113.272 114.554 0.205 0.000 2.928 688 T HA 0.460 4.812 4.350 0.003 0.000 0.284 688 T C -1.810 173.057 174.700 0.278 0.000 1.008 688 T CA -1.770 60.471 62.100 0.235 0.000 1.057 688 T CB 1.529 70.487 68.868 0.152 0.000 1.018 688 T HN -0.112 nan 8.240 nan 0.000 0.493 689 P HA 0.016 nan 4.420 nan 0.000 0.225 689 P C 1.698 179.198 177.300 0.334 0.000 1.156 689 P CA 0.417 63.715 63.100 0.331 0.000 0.787 689 P CB -0.367 31.476 31.700 0.238 0.000 0.802 690 V N -4.159 115.899 119.914 0.241 0.000 2.667 690 V HA -0.154 3.969 4.120 0.003 0.000 0.252 690 V C 2.157 178.338 176.094 0.145 0.000 1.065 690 V CA 0.932 63.344 62.300 0.187 0.000 1.083 690 V CB -2.051 29.816 31.823 0.072 0.000 0.692 690 V HN -0.074 nan 8.190 nan 0.000 0.468 691 F N 2.048 121.971 119.950 -0.046 0.000 2.091 691 F HA -0.219 4.310 4.527 0.003 0.000 0.299 691 F C 2.530 178.467 175.800 0.230 0.000 1.103 691 F CA 2.430 60.429 58.000 -0.002 0.000 1.228 691 F CB -0.267 38.573 39.000 -0.266 0.000 0.984 691 F HN 0.274 nan 8.300 nan 0.000 0.477 692 H N -1.080 118.334 119.070 0.572 0.000 2.539 692 H HA 0.090 4.648 4.556 0.003 0.000 0.267 692 H C 0.314 175.893 175.328 0.417 0.000 0.982 692 H CA 0.266 56.600 56.048 0.477 0.000 1.146 692 H CB -0.264 29.756 29.762 0.431 0.000 1.382 692 H HN 0.258 nan 8.280 nan 0.000 0.577 693 Q N 2.063 122.147 119.800 0.474 0.000 2.331 693 Q HA 0.142 4.484 4.340 0.003 0.000 0.257 693 Q C -0.551 175.697 176.000 0.413 0.000 0.957 693 Q CA -0.351 55.683 55.803 0.384 0.000 0.923 693 Q CB 0.664 29.596 28.738 0.324 0.000 1.212 693 Q HN 0.230 nan 8.270 nan 0.000 0.443 694 E N 3.509 123.896 120.200 0.311 0.000 2.392 694 E HA 0.223 4.575 4.350 0.003 0.000 0.264 694 E C -0.587 176.162 176.600 0.249 0.000 1.024 694 E CA 0.334 56.878 56.400 0.240 0.000 0.903 694 E CB 0.748 30.567 29.700 0.198 0.000 0.963 694 E HN 0.600 nan 8.360 nan 0.000 0.432 695 M N 2.835 122.588 119.600 0.255 0.000 2.386 695 M HA 0.342 4.824 4.480 0.003 0.000 0.293 695 M C -1.060 175.366 176.300 0.209 0.000 1.120 695 M CA -0.541 54.923 55.300 0.275 0.000 0.909 695 M CB 1.740 34.550 32.600 0.351 0.000 1.661 695 M HN 0.228 nan 8.290 nan 0.000 0.452 696 L N 2.327 123.684 121.223 0.225 0.000 2.307 696 L HA 0.486 4.828 4.340 0.003 0.000 0.282 696 L C -0.204 176.748 176.870 0.137 0.000 1.051 696 L CA -0.315 54.652 54.840 0.211 0.000 0.804 696 L CB 1.212 43.453 42.059 0.302 0.000 1.197 696 L HN 0.719 nan 8.230 nan 0.000 0.431 697 N N 2.813 121.586 118.700 0.122 0.000 2.443 697 N HA 0.453 5.195 4.740 0.003 0.000 0.269 697 N C -1.626 173.940 175.510 0.093 0.000 0.985 697 N CA -0.473 52.579 53.050 0.004 0.000 0.921 697 N CB 1.120 39.628 38.487 0.035 0.000 1.195 697 N HN 0.451 nan 8.380 nan 0.000 0.492 698 Y N 0.290 120.612 120.300 0.037 0.000 2.638 698 Y HA 0.563 5.114 4.550 0.003 0.000 0.339 698 Y C -0.893 175.012 175.900 0.009 0.000 1.084 698 Y CA -1.374 56.744 58.100 0.029 0.000 1.068 698 Y CB 0.982 39.473 38.460 0.052 0.000 1.294 698 Y HN 0.138 nan 8.280 nan 0.000 0.480 699 R N 1.765 122.374 120.500 0.181 0.000 2.310 699 R HA 0.609 4.951 4.340 0.003 0.000 0.324 699 R C -1.460 174.900 176.300 0.100 0.000 0.955 699 R CA -0.488 55.655 56.100 0.071 0.000 0.830 699 R CB 1.139 31.461 30.300 0.036 0.000 1.154 699 R HN 0.631 nan 8.270 nan 0.000 0.458 700 L N 2.205 123.463 121.223 0.059 0.000 2.331 700 L HA 0.545 4.887 4.340 0.003 0.000 0.275 700 L C 0.493 177.371 176.870 0.013 0.000 1.022 700 L CA -0.848 54.026 54.840 0.057 0.000 0.812 700 L CB 2.087 44.182 42.059 0.059 0.000 1.257 700 L HN 0.638 nan 8.230 nan 0.000 0.435 701 T N -0.646 113.926 114.554 0.031 0.000 2.945 701 T HA 0.563 4.915 4.350 0.003 0.000 0.286 701 T C -2.597 172.152 174.700 0.081 0.000 1.025 701 T CA -2.210 59.903 62.100 0.022 0.000 1.039 701 T CB 1.503 70.387 68.868 0.026 0.000 1.068 701 T HN 0.209 nan 8.240 nan 0.000 0.497 702 P HA 0.268 nan 4.420 nan 0.000 0.268 702 P C -0.493 176.723 177.300 -0.140 0.000 1.208 702 P CA -0.203 62.865 63.100 -0.052 0.000 0.777 702 P CB 0.445 32.101 31.700 -0.073 0.000 0.875 703 S N 0.536 116.105 115.700 -0.218 0.000 2.618 703 S HA 0.665 5.137 4.470 0.003 0.000 0.277 703 S C -1.223 173.143 174.600 -0.391 0.000 1.138 703 S CA -0.809 57.251 58.200 -0.235 0.000 0.844 703 S CB 0.817 63.947 63.200 -0.115 0.000 1.127 703 S HN 0.123 nan 8.310 nan 0.000 0.474 704 F N 1.482 121.357 119.950 -0.125 0.000 2.410 704 F HA 0.557 5.086 4.527 0.003 0.000 0.349 704 F C 0.900 176.577 175.800 -0.205 0.000 1.117 704 F CA -0.320 57.593 58.000 -0.145 0.000 1.104 704 F CB 1.260 40.142 39.000 -0.196 0.000 1.122 704 F HN 0.504 nan 8.300 nan 0.000 0.483 705 E N 2.349 122.549 120.200 0.001 0.000 2.281 705 E HA 0.313 4.665 4.350 0.003 0.000 0.262 705 E C -0.996 175.534 176.600 -0.116 0.000 0.933 705 E CA -0.856 55.477 56.400 -0.111 0.000 0.809 705 E CB 1.752 31.433 29.700 -0.033 0.000 1.242 705 E HN 0.472 nan 8.360 nan 0.000 0.418 706 Y N 0.584 120.897 120.300 0.023 0.000 2.289 706 Y HA 0.190 4.742 4.550 0.003 0.000 0.332 706 Y C 0.991 176.884 175.900 -0.011 0.000 1.324 706 Y CA -0.119 57.983 58.100 0.004 0.000 1.478 706 Y CB 0.901 39.351 38.460 -0.017 0.000 1.378 706 Y HN 0.292 nan 8.280 nan 0.000 0.558 707 Q N -0.456 119.436 119.800 0.154 0.000 2.522 707 Q HA 0.519 4.861 4.340 0.003 0.000 0.285 707 Q C -3.144 172.820 176.000 -0.059 0.000 0.982 707 Q CA -2.323 53.497 55.803 0.029 0.000 0.805 707 Q CB 1.443 30.184 28.738 0.005 0.000 1.457 707 Q HN 0.255 nan 8.270 nan 0.000 0.394 708 P HA 0.159 nan 4.420 nan 0.000 0.272 708 P C -0.942 176.132 177.300 -0.377 0.000 1.230 708 P CA -0.220 62.752 63.100 -0.214 0.000 0.788 708 P CB 0.363 31.950 31.700 -0.189 0.000 0.949 709 D N 2.291 122.340 120.400 -0.585 0.000 2.455 709 D HA -0.001 4.641 4.640 0.003 0.000 0.241 709 D C -1.384 174.227 176.300 -1.148 0.000 1.138 709 D CA -1.005 52.331 54.000 -1.106 0.000 0.877 709 D CB 0.222 39.933 40.800 -1.815 0.000 1.187 709 D HN 0.184 nan 8.370 nan 0.000 0.451 710 P HA -0.132 nan 4.420 nan 0.000 0.216 710 P C 1.292 178.111 177.300 -0.802 0.000 1.150 710 P CA 1.154 63.670 63.100 -0.973 0.000 0.837 710 P CB -0.075 30.663 31.700 -1.603 0.000 0.786 711 W N -0.471 120.401 121.300 -0.714 0.000 2.425 711 W HA -0.002 4.660 4.660 0.003 0.000 0.277 711 W C 1.349 177.881 176.519 0.022 0.000 1.231 711 W CA 0.487 57.713 57.345 -0.198 0.000 1.248 711 W CB -2.133 27.340 29.460 0.022 0.000 1.117 711 W HN -0.156 nan 8.180 nan 0.000 0.568 712 N N 0.491 119.013 118.700 -0.296 0.000 2.396 712 N HA -0.091 4.651 4.740 0.003 0.000 0.180 712 N C 1.561 177.045 175.510 -0.043 0.000 1.028 712 N CA 2.316 55.299 53.050 -0.111 0.000 0.893 712 N CB -0.453 37.888 38.487 -0.243 0.000 0.967 712 N HN 0.547 nan 8.380 nan 0.000 0.440 713 T N -4.127 110.376 114.554 -0.084 0.000 2.958 713 T HA 0.056 4.408 4.350 0.003 0.000 0.256 713 T C 0.532 175.240 174.700 0.014 0.000 0.983 713 T CA -0.300 61.775 62.100 -0.043 0.000 0.924 713 T CB -0.176 68.634 68.868 -0.096 0.000 1.136 713 T HN 0.097 nan 8.240 nan 0.000 0.506 714 H N 2.217 121.257 119.070 -0.051 0.000 2.886 714 H HA 0.416 4.974 4.556 0.003 0.000 0.329 714 H C -0.326 174.983 175.328 -0.032 0.000 1.044 714 H CA -0.168 55.836 56.048 -0.073 0.000 1.456 714 H CB 0.601 30.301 29.762 -0.103 0.000 1.464 714 H HN 0.083 nan 8.280 nan 0.000 0.573 715 V N 6.573 126.056 119.914 -0.719 0.000 2.322 715 V HA 0.018 4.140 4.120 0.003 0.000 0.258 715 V C -0.155 175.536 176.094 -0.672 0.000 1.074 715 V CA -0.751 61.267 62.300 -0.470 0.000 0.909 715 V CB -1.096 30.556 31.823 -0.285 0.000 1.090 715 V HN 0.712 nan 8.190 nan 0.000 0.486 716 W N 4.687 125.824 121.300 -0.272 0.000 2.322 716 W HA 0.186 4.847 4.660 0.003 0.000 0.328 716 W C 1.477 177.984 176.519 -0.020 0.000 1.395 716 W CA -0.202 57.136 57.345 -0.012 0.000 1.267 716 W CB 0.632 30.171 29.460 0.131 0.000 1.259 716 W HN 0.494 nan 8.180 nan 0.000 0.560 717 K N 3.214 123.747 120.400 0.222 0.000 2.284 717 K HA 0.262 4.584 4.320 0.003 0.000 0.198 717 K C 1.190 177.890 176.600 0.167 0.000 1.048 717 K CA 0.738 57.102 56.287 0.128 0.000 0.987 717 K CB -0.031 32.504 32.500 0.057 0.000 0.800 717 K HN 0.745 nan 8.250 nan 0.000 0.486 718 G N 0.000 108.959 108.800 0.266 0.000 5.446 718 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 718 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 718 G CA 0.000 45.215 45.100 0.192 0.000 0.502 718 G HN 0.000 nan 8.290 nan 0.000 0.925