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 3jwu_1_B DATA FIRST_RESID 299 DATA SEQUENCE RFLKVKNWET DVVLTDTLHL KSTLETGCTE HICMGSIMLP XXXXXXXXXV DATA SEQUENCE ATKDQLFPLA KEFLDQYYSS IKRFGSKAHM DRLEEVNKEI ESTSTYQLKD DATA SEQUENCE TELIYGAKHA WRNASRCVGR IQWSKLQVFD ARDCTTAHGM FNYICNHVKY DATA SEQUENCE ATNKGNLRSA ITIFPQRTDG KHDFRVWNSQ LIRYAGYKQP DGSTLGDPAN DATA SEQUENCE VQFTEICIQQ GWKAPRGRFD VLPLLLQANG NDPELFQIPP ELVLEVPIRH DATA SEQUENCE PKFDWFKDLG LKWYGLPAVS NMLLEIGGLE FSACPFSGWY MGTEIGVRDY DATA SEQUENCE CDNSRYNILE EVAKKMDLDM RKTSSLWKDQ ALVEINIAVL YSFQSDKVTI DATA SEQUENCE VDHHSATESF IKHMENEYRC RGGCPADWVW IVPPMSGSIT PVFHQEMLNY DATA SEQUENCE RLTPSFEYQP DPWNTHVWKG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 299 R HA 0.000 nan 4.340 nan 0.000 0.208 299 R C 0.000 176.385 176.300 0.142 0.000 0.893 299 R CA 0.000 56.202 56.100 0.171 0.000 0.921 299 R CB 0.000 30.374 30.300 0.123 0.000 0.687 300 F N 3.091 123.099 119.950 0.096 0.000 2.443 300 F HA 0.579 5.108 4.527 0.004 0.000 0.335 300 F C 0.349 176.205 175.800 0.094 0.000 1.104 300 F CA -0.730 57.340 58.000 0.117 0.000 1.013 300 F CB 1.437 40.472 39.000 0.059 0.000 1.136 300 F HN 0.184 nan 8.300 nan 0.000 0.470 301 L N 3.913 125.269 121.223 0.221 0.000 2.362 301 L HA 0.495 4.837 4.340 0.004 0.000 0.275 301 L C -0.575 176.371 176.870 0.126 0.000 0.998 301 L CA -0.888 54.005 54.840 0.087 0.000 0.820 301 L CB 2.049 44.034 42.059 -0.123 0.000 1.270 301 L HN 0.529 nan 8.230 nan 0.000 0.415 302 K N 2.911 123.366 120.400 0.091 0.000 2.130 302 K HA 0.655 4.977 4.320 0.004 0.000 0.268 302 K C -0.844 175.783 176.600 0.046 0.000 0.983 302 K CA -0.722 55.607 56.287 0.069 0.000 0.893 302 K CB 2.454 34.975 32.500 0.035 0.000 1.066 302 K HN 0.391 nan 8.250 nan 0.000 0.450 303 V N -0.793 119.123 119.914 0.005 0.000 2.656 303 V HA 0.540 4.662 4.120 0.004 0.000 0.307 303 V C -0.698 175.339 176.094 -0.095 0.000 1.051 303 V CA -1.013 61.279 62.300 -0.014 0.000 0.893 303 V CB 1.604 33.428 31.823 0.002 0.000 0.999 303 V HN 0.762 nan 8.190 nan 0.000 0.426 304 K N 3.218 123.565 120.400 -0.088 0.000 2.259 304 K HA 0.432 4.755 4.320 0.004 0.000 0.252 304 K C -0.691 175.812 176.600 -0.162 0.000 0.936 304 K CA -0.696 55.446 56.287 -0.243 0.000 0.810 304 K CB 1.683 33.864 32.500 -0.533 0.000 1.143 304 K HN 0.902 nan 8.250 nan 0.000 0.427 305 N N 3.753 122.362 118.700 -0.152 0.000 2.414 305 N HA 0.064 4.807 4.740 0.004 0.000 0.256 305 N C -0.212 175.261 175.510 -0.062 0.000 1.029 305 N CA -0.189 52.866 53.050 0.008 0.000 0.948 305 N CB 0.473 38.984 38.487 0.040 0.000 1.102 305 N HN 0.659 nan 8.380 nan 0.000 0.496 306 W N 2.089 123.469 121.300 0.132 0.000 2.937 306 W HA 0.096 4.758 4.660 0.003 0.000 0.245 306 W C 2.027 178.600 176.519 0.090 0.000 1.306 306 W CA -0.112 57.304 57.345 0.118 0.000 1.470 306 W CB 0.369 29.923 29.460 0.156 0.000 1.132 306 W HN 0.681 nan 8.180 nan 0.000 0.675 307 E N -0.431 119.900 120.200 0.218 0.000 2.201 307 E HA -0.098 4.254 4.350 0.004 0.000 0.193 307 E C 2.000 178.615 176.600 0.025 0.000 0.957 307 E CA 1.628 58.064 56.400 0.059 0.000 0.858 307 E CB 0.107 29.760 29.700 -0.077 0.000 0.816 307 E HN 0.142 nan 8.360 nan 0.000 0.475 308 T N -2.791 111.773 114.554 0.018 0.000 3.010 308 T HA 0.134 4.486 4.350 0.004 0.000 0.257 308 T C 0.288 174.958 174.700 -0.050 0.000 1.020 308 T CA 0.359 62.451 62.100 -0.013 0.000 0.938 308 T CB 0.299 69.162 68.868 -0.009 0.000 1.049 308 T HN 0.032 nan 8.240 nan 0.000 0.522 309 D N 0.250 120.593 120.400 -0.093 0.000 3.059 309 D HA -0.126 4.517 4.640 0.004 0.000 0.213 309 D C -0.075 176.128 176.300 -0.162 0.000 1.144 309 D CA 0.571 54.469 54.000 -0.170 0.000 0.975 309 D CB -2.022 38.701 40.800 -0.128 0.000 1.125 309 D HN 0.462 nan 8.370 nan 0.000 0.412 310 V N 1.051 120.892 119.914 -0.122 0.000 2.540 310 V HA 0.115 4.237 4.120 0.004 0.000 0.297 310 V C 0.930 176.933 176.094 -0.152 0.000 1.024 310 V CA 0.047 62.279 62.300 -0.114 0.000 1.105 310 V CB 1.433 33.204 31.823 -0.087 0.000 0.938 310 V HN -0.041 nan 8.190 nan 0.000 0.482 311 V N 7.200 127.029 119.914 -0.141 0.000 2.459 311 V HA 0.533 4.656 4.120 0.004 0.000 0.295 311 V C -0.081 175.935 176.094 -0.130 0.000 1.029 311 V CA -0.508 61.704 62.300 -0.145 0.000 0.874 311 V CB 1.606 33.353 31.823 -0.126 0.000 0.985 311 V HN 0.636 nan 8.190 nan 0.000 0.438 312 L N 3.286 124.404 121.223 -0.175 0.000 2.333 312 L HA 0.743 5.085 4.340 0.004 0.000 0.269 312 L C -0.097 176.767 176.870 -0.011 0.000 1.010 312 L CA -0.472 54.251 54.840 -0.194 0.000 0.818 312 L CB 2.454 44.125 42.059 -0.648 0.000 1.306 312 L HN 0.520 nan 8.230 nan 0.000 0.430 313 T N -0.113 114.554 114.554 0.187 0.000 2.809 313 T HA 0.227 4.579 4.350 0.004 0.000 0.284 313 T C -0.991 173.945 174.700 0.394 0.000 0.992 313 T CA -0.477 61.789 62.100 0.277 0.000 0.957 313 T CB 1.442 70.463 68.868 0.255 0.000 0.942 313 T HN 0.452 nan 8.240 nan 0.000 0.439 314 D N 2.211 122.822 120.400 0.351 0.000 2.280 314 D HA 0.259 4.902 4.640 0.004 0.000 0.236 314 D C 0.826 177.188 176.300 0.104 0.000 1.082 314 D CA -0.305 53.821 54.000 0.210 0.000 0.834 314 D CB 1.657 42.605 40.800 0.248 0.000 1.100 314 D HN 0.641 nan 8.370 nan 0.000 0.486 315 T N 0.935 115.422 114.554 -0.111 0.000 2.955 315 T HA -0.033 4.319 4.350 0.004 0.000 0.251 315 T C 1.862 176.294 174.700 -0.447 0.000 1.002 315 T CA -0.231 61.629 62.100 -0.400 0.000 0.970 315 T CB 0.042 68.619 68.868 -0.485 0.000 1.091 315 T HN 0.247 nan 8.240 nan 0.000 0.495 316 L N 3.145 124.197 121.223 -0.286 0.000 2.127 316 L HA -0.099 4.243 4.340 0.004 0.000 0.211 316 L C 2.592 179.212 176.870 -0.417 0.000 1.089 316 L CA 1.953 56.635 54.840 -0.264 0.000 0.757 316 L CB -0.865 41.120 42.059 -0.124 0.000 0.899 316 L HN 0.594 nan 8.230 nan 0.000 0.434 317 H N -1.223 117.437 119.070 -0.683 0.000 2.489 317 H HA -0.145 4.413 4.556 0.004 0.000 0.293 317 H C 1.955 176.953 175.328 -0.550 0.000 1.066 317 H CA 1.497 56.864 56.048 -1.135 0.000 1.305 317 H CB -0.691 28.376 29.762 -1.158 0.000 1.386 317 H HN 0.445 nan 8.280 nan 0.000 0.551 318 L N 0.533 121.178 121.223 -0.964 0.000 2.131 318 L HA -0.132 4.211 4.340 0.004 0.000 0.210 318 L C 2.381 179.053 176.870 -0.330 0.000 1.092 318 L CA 1.034 55.506 54.840 -0.613 0.000 0.759 318 L CB -0.298 41.406 42.059 -0.591 0.000 0.903 318 L HN 0.086 nan 8.230 nan 0.000 0.435 319 K N -0.035 120.192 120.400 -0.288 0.000 2.362 319 K HA 0.009 4.331 4.320 0.004 0.000 0.200 319 K C 1.100 177.640 176.600 -0.101 0.000 1.046 319 K CA 0.256 56.446 56.287 -0.162 0.000 0.952 319 K CB -0.364 32.060 32.500 -0.126 0.000 0.753 319 K HN 0.155 nan 8.250 nan 0.000 0.466 320 S N 1.307 116.939 115.700 -0.114 0.000 2.525 320 S HA 0.028 4.501 4.470 0.004 0.000 0.285 320 S C 1.215 175.805 174.600 -0.017 0.000 1.283 320 S CA 0.175 58.363 58.200 -0.021 0.000 1.072 320 S CB 0.590 63.801 63.200 0.019 0.000 0.867 320 S HN 0.458 nan 8.310 nan 0.000 0.492 321 T N 4.012 118.570 114.554 0.006 0.000 3.046 321 T HA 0.286 4.639 4.350 0.004 0.000 0.242 321 T C 0.940 175.648 174.700 0.015 0.000 1.018 321 T CA -0.156 61.946 62.100 0.003 0.000 1.131 321 T CB -0.351 68.519 68.868 0.004 0.000 0.904 321 T HN 0.502 nan 8.240 nan 0.000 0.459 322 L N 1.524 122.762 121.223 0.024 0.000 2.472 322 L HA 0.400 4.742 4.340 0.004 0.000 0.260 322 L C 0.445 177.335 176.870 0.034 0.000 1.209 322 L CA -0.465 54.390 54.840 0.025 0.000 0.817 322 L CB 0.393 42.465 42.059 0.020 0.000 1.106 322 L HN 0.274 nan 8.230 nan 0.000 0.479 323 E N -0.772 119.447 120.200 0.031 0.000 2.222 323 E HA 0.178 4.530 4.350 0.004 0.000 0.272 323 E C 0.256 176.879 176.600 0.039 0.000 0.982 323 E CA -0.130 56.291 56.400 0.035 0.000 0.842 323 E CB 1.692 31.409 29.700 0.029 0.000 1.144 323 E HN 0.705 nan 8.360 nan 0.000 0.397 324 T N -1.592 112.989 114.554 0.045 0.000 3.039 324 T HA 0.236 4.589 4.350 0.004 0.000 0.250 324 T C 1.361 176.087 174.700 0.044 0.000 1.052 324 T CA 0.547 62.676 62.100 0.047 0.000 1.125 324 T CB 0.274 69.177 68.868 0.058 0.000 0.908 324 T HN 0.755 nan 8.240 nan 0.000 0.473 325 G N 0.435 109.260 108.800 0.042 0.000 2.284 325 G HA2 -0.214 3.749 3.960 0.004 0.000 0.216 325 G HA3 -0.214 3.749 3.960 0.004 0.000 0.216 325 G C 0.331 175.256 174.900 0.042 0.000 1.009 325 G CA -0.255 44.871 45.100 0.042 0.000 0.625 325 G HN 0.755 nan 8.290 nan 0.000 0.501 326 C N 1.915 121.240 119.300 0.041 0.000 2.500 326 C HA 0.818 5.280 4.460 0.004 0.000 0.367 326 C C 1.133 176.141 174.990 0.031 0.000 1.283 326 C CA 0.664 59.703 59.018 0.035 0.000 2.456 326 C CB 0.803 28.561 27.740 0.031 0.000 2.457 326 C HN 1.023 nan 8.230 nan 0.000 0.632 327 T N -1.558 113.012 114.554 0.028 0.000 2.831 327 T HA 0.382 4.734 4.350 0.004 0.000 0.287 327 T C 0.381 175.063 174.700 -0.030 0.000 1.070 327 T CA -0.489 61.622 62.100 0.018 0.000 1.010 327 T CB 0.985 69.889 68.868 0.060 0.000 1.264 327 T HN 0.526 nan 8.240 nan 0.000 0.532 328 E N -0.292 119.846 120.200 -0.103 0.000 2.331 328 E HA -0.055 4.298 4.350 0.004 0.000 0.199 328 E C 1.030 177.396 176.600 -0.390 0.000 1.008 328 E CA 1.574 57.812 56.400 -0.269 0.000 0.843 328 E CB -0.342 29.125 29.700 -0.388 0.000 0.761 328 E HN 0.787 nan 8.360 nan 0.000 0.507 329 H N -1.777 117.298 119.070 0.008 0.000 3.046 329 H HA 0.438 4.996 4.556 0.004 0.000 0.262 329 H C -0.149 175.182 175.328 0.006 0.000 1.044 329 H CA -0.203 55.849 56.048 0.007 0.000 1.209 329 H CB 1.314 31.080 29.762 0.007 0.000 1.507 329 H HN -0.005 nan 8.280 nan 0.000 0.507 330 I N 0.347 120.971 120.570 0.090 0.000 2.722 330 I HA 0.306 4.478 4.170 0.004 0.000 0.295 330 I C -1.392 174.746 176.117 0.035 0.000 1.161 330 I CA -1.078 60.258 61.300 0.060 0.000 1.032 330 I CB 1.812 39.850 38.000 0.064 0.000 1.244 330 I HN 0.127 nan 8.210 nan 0.000 0.421 331 C N 7.675 126.991 119.300 0.027 0.000 2.322 331 C HA 0.554 5.016 4.460 0.004 0.000 0.324 331 C C 0.637 175.647 174.990 0.033 0.000 1.284 331 C CA -0.537 58.495 59.018 0.023 0.000 1.606 331 C CB 0.669 28.413 27.740 0.007 0.000 2.251 331 C HN 0.848 nan 8.230 nan 0.000 0.502 332 M N 4.727 124.352 119.600 0.042 0.000 2.576 332 M HA 0.196 4.678 4.480 0.004 0.000 0.322 332 M C 1.765 178.107 176.300 0.070 0.000 1.184 332 M CA 0.074 55.406 55.300 0.053 0.000 0.967 332 M CB 0.124 32.756 32.600 0.053 0.000 1.372 332 M HN 1.005 nan 8.290 nan 0.000 0.509 333 G N 1.117 109.957 108.800 0.067 0.000 2.501 333 G HA2 -0.187 3.776 3.960 0.004 0.000 0.220 333 G HA3 -0.187 3.776 3.960 0.004 0.000 0.220 333 G C 1.377 176.360 174.900 0.139 0.000 1.114 333 G CA 1.362 46.519 45.100 0.094 0.000 0.757 333 G HN 0.577 nan 8.290 nan 0.000 0.559 334 S N -0.388 115.383 115.700 0.118 0.000 2.554 334 S HA 0.371 4.843 4.470 0.004 0.000 0.226 334 S C 0.575 175.262 174.600 0.145 0.000 0.980 334 S CA -0.657 57.629 58.200 0.145 0.000 0.939 334 S CB 0.170 63.430 63.200 0.100 0.000 0.832 334 S HN -0.008 nan 8.310 nan 0.000 0.486 335 I N 2.741 123.388 120.570 0.129 0.000 2.496 335 I HA 0.189 4.362 4.170 0.004 0.000 0.285 335 I C 1.705 177.920 176.117 0.164 0.000 1.080 335 I CA -0.041 61.329 61.300 0.117 0.000 1.404 335 I CB 0.101 38.152 38.000 0.085 0.000 1.403 335 I HN 0.301 nan 8.210 nan 0.000 0.539 336 M N 5.368 125.066 119.600 0.163 0.000 2.117 336 M HA -0.064 4.419 4.480 0.004 0.000 0.262 336 M C 0.486 176.870 176.300 0.139 0.000 1.065 336 M CA 1.754 57.184 55.300 0.217 0.000 1.114 336 M CB -0.019 32.681 32.600 0.166 0.000 1.361 336 M HN 0.382 nan 8.290 nan 0.000 0.408 337 L N 0.851 122.122 121.223 0.079 0.000 2.470 337 L HA 0.328 4.670 4.340 0.004 0.000 0.253 337 L C -2.109 174.802 176.870 0.068 0.000 1.163 337 L CA -1.623 53.258 54.840 0.068 0.000 0.932 337 L CB 0.940 43.002 42.059 0.005 0.000 1.213 337 L HN 0.011 nan 8.230 nan 0.000 0.485 349 A N 4.619 127.439 122.820 0.001 0.000 2.309 349 A HA 0.886 5.208 4.320 0.004 0.000 0.298 349 A C 0.444 178.040 177.584 0.021 0.000 1.165 349 A CA 0.065 52.108 52.037 0.010 0.000 0.821 349 A CB 0.947 19.952 19.000 0.008 0.000 1.102 349 A HN 0.962 nan 8.150 nan 0.000 0.500 350 T N 1.569 116.139 114.554 0.027 0.000 2.927 350 T HA 0.269 4.621 4.350 0.004 0.000 0.281 350 T C 1.211 175.940 174.700 0.048 0.000 0.998 350 T CA -0.663 61.457 62.100 0.033 0.000 1.019 350 T CB 1.285 70.168 68.868 0.026 0.000 1.061 350 T HN 0.666 nan 8.240 nan 0.000 0.518 351 K N 0.869 121.299 120.400 0.050 0.000 2.059 351 K HA -0.244 4.078 4.320 0.004 0.000 0.212 351 K C 1.928 178.570 176.600 0.071 0.000 1.050 351 K CA 1.707 58.032 56.287 0.064 0.000 0.927 351 K CB -0.199 32.325 32.500 0.040 0.000 0.714 351 K HN 0.614 nan 8.250 nan 0.000 0.447 352 D N 1.134 121.565 120.400 0.050 0.000 2.303 352 D HA -0.262 4.380 4.640 0.004 0.000 0.190 352 D C 1.994 178.331 176.300 0.061 0.000 1.011 352 D CA 2.231 56.260 54.000 0.048 0.000 0.860 352 D CB 0.047 40.867 40.800 0.034 0.000 0.961 352 D HN 0.434 nan 8.370 nan 0.000 0.453 353 Q N -0.258 119.575 119.800 0.055 0.000 2.354 353 Q HA -0.054 4.288 4.340 0.004 0.000 0.203 353 Q C 2.458 178.498 176.000 0.065 0.000 0.933 353 Q CA 0.160 55.994 55.803 0.052 0.000 0.901 353 Q CB -0.436 28.323 28.738 0.036 0.000 1.007 353 Q HN 0.305 nan 8.270 nan 0.000 0.495 354 L N 0.667 121.943 121.223 0.089 0.000 2.005 354 L HA -0.043 4.299 4.340 0.004 0.000 0.207 354 L C 2.247 179.191 176.870 0.122 0.000 1.072 354 L CA 1.568 56.478 54.840 0.116 0.000 0.744 354 L CB -0.920 41.226 42.059 0.146 0.000 0.895 354 L HN 0.160 nan 8.230 nan 0.000 0.433 355 F N 1.596 121.547 119.950 0.003 0.000 2.126 355 F HA -0.105 4.424 4.527 0.004 0.000 0.299 355 F C -0.582 175.208 175.800 -0.017 0.000 1.096 355 F CA 1.556 59.533 58.000 -0.037 0.000 1.255 355 F CB -1.589 37.381 39.000 -0.050 0.000 0.997 355 F HN 0.193 nan 8.300 nan 0.000 0.479 356 P HA -0.162 nan 4.420 nan 0.000 0.218 356 P C 2.139 179.357 177.300 -0.138 0.000 1.149 356 P CA 1.574 64.578 63.100 -0.161 0.000 0.817 356 P CB -0.211 31.478 31.700 -0.019 0.000 0.785 357 L N -0.605 120.582 121.223 -0.060 0.000 2.056 357 L HA -0.127 4.215 4.340 0.004 0.000 0.207 357 L C 2.742 179.622 176.870 0.017 0.000 1.078 357 L CA 1.568 56.407 54.840 -0.000 0.000 0.749 357 L CB -1.180 40.901 42.059 0.035 0.000 0.901 357 L HN -0.050 nan 8.230 nan 0.000 0.433 358 A N 0.281 123.059 122.820 -0.070 0.000 1.873 358 A HA -0.255 4.067 4.320 0.004 0.000 0.215 358 A C 2.377 179.863 177.584 -0.163 0.000 1.186 358 A CA 1.967 53.947 52.037 -0.096 0.000 0.616 358 A CB -0.461 18.285 19.000 -0.423 0.000 0.823 358 A HN 0.316 nan 8.150 nan 0.000 0.442 359 K N -0.047 120.064 120.400 -0.482 0.000 2.020 359 K HA -0.236 4.086 4.320 0.004 0.000 0.212 359 K C 1.929 178.472 176.600 -0.095 0.000 1.050 359 K CA 1.948 57.995 56.287 -0.400 0.000 0.929 359 K CB -0.259 31.889 32.500 -0.588 0.000 0.714 359 K HN 0.625 nan 8.250 nan 0.000 0.443 360 E N -0.355 119.819 120.200 -0.043 0.000 2.058 360 E HA -0.230 4.123 4.350 0.004 0.000 0.194 360 E C 1.916 178.574 176.600 0.096 0.000 0.997 360 E CA 1.584 58.008 56.400 0.040 0.000 0.801 360 E CB -0.287 29.444 29.700 0.051 0.000 0.746 360 E HN 0.365 nan 8.360 nan 0.000 0.450 361 F N 1.474 121.438 119.950 0.024 0.000 2.102 361 F HA -0.166 4.363 4.527 0.004 0.000 0.298 361 F C 1.926 177.791 175.800 0.108 0.000 1.105 361 F CA 1.351 59.398 58.000 0.077 0.000 1.239 361 F CB -0.189 38.868 39.000 0.096 0.000 0.991 361 F HN -0.103 nan 8.300 nan 0.000 0.474 362 L N -0.083 121.078 121.223 -0.103 0.000 2.093 362 L HA -0.179 4.163 4.340 0.004 0.000 0.208 362 L C 2.147 179.023 176.870 0.010 0.000 1.085 362 L CA 1.146 55.948 54.840 -0.064 0.000 0.755 362 L CB -0.916 41.242 42.059 0.164 0.000 0.904 362 L HN 0.071 nan 8.230 nan 0.000 0.435 363 D N 0.038 120.489 120.400 0.085 0.000 2.106 363 D HA -0.234 4.408 4.640 0.004 0.000 0.191 363 D C 2.251 178.580 176.300 0.047 0.000 0.997 363 D CA 1.242 55.357 54.000 0.192 0.000 0.834 363 D CB -0.159 40.826 40.800 0.308 0.000 0.956 363 D HN 0.328 nan 8.370 nan 0.000 0.448 364 Q N -1.011 118.744 119.800 -0.076 0.000 2.061 364 Q HA -0.212 4.130 4.340 0.004 0.000 0.204 364 Q C 2.147 177.929 176.000 -0.364 0.000 0.984 364 Q CA 1.310 57.025 55.803 -0.146 0.000 0.846 364 Q CB -0.216 28.473 28.738 -0.082 0.000 0.902 364 Q HN 0.418 nan 8.270 nan 0.000 0.421 365 Y N -0.412 119.425 120.300 -0.772 0.000 2.145 365 Y HA -0.282 4.270 4.550 0.004 0.000 0.286 365 Y C 1.628 177.038 175.900 -0.817 0.000 1.145 365 Y CA 1.654 59.029 58.100 -1.210 0.000 1.148 365 Y CB -0.412 37.249 38.460 -1.331 0.000 0.981 365 Y HN 0.123 nan 8.280 nan 0.000 0.507 366 Y N -0.235 119.650 120.300 -0.693 0.000 2.293 366 Y HA -0.181 4.371 4.550 0.004 0.000 0.291 366 Y C 2.773 178.419 175.900 -0.424 0.000 1.137 366 Y CA 1.630 59.319 58.100 -0.685 0.000 1.202 366 Y CB -0.494 37.401 38.460 -0.941 0.000 0.990 366 Y HN 0.094 nan 8.280 nan 0.000 0.537 367 S N -0.459 115.166 115.700 -0.124 0.000 2.368 367 S HA -0.244 4.228 4.470 0.004 0.000 0.225 367 S C 2.302 176.785 174.600 -0.195 0.000 1.030 367 S CA 1.509 59.651 58.200 -0.096 0.000 0.999 367 S CB -0.680 62.447 63.200 -0.122 0.000 0.844 367 S HN 0.661 nan 8.310 nan 0.000 0.459 368 S N 2.715 118.229 115.700 -0.310 0.000 2.370 368 S HA -0.117 4.356 4.470 0.004 0.000 0.226 368 S C 1.763 176.205 174.600 -0.263 0.000 1.033 368 S CA 1.361 59.422 58.200 -0.231 0.000 1.011 368 S CB -0.929 62.155 63.200 -0.195 0.000 0.852 368 S HN 0.738 nan 8.310 nan 0.000 0.457 369 I N -2.510 117.777 120.570 -0.471 0.000 3.735 369 I HA 0.316 4.488 4.170 0.004 0.000 0.310 369 I C -0.266 175.723 176.117 -0.214 0.000 1.270 369 I CA -0.292 60.780 61.300 -0.379 0.000 1.207 369 I CB -0.310 37.332 38.000 -0.597 0.000 1.013 369 I HN -0.087 nan 8.210 nan 0.000 0.452 370 K N 1.804 122.112 120.400 -0.154 0.000 3.096 370 K HA -0.155 4.168 4.320 0.004 0.000 0.266 370 K C -0.109 176.479 176.600 -0.019 0.000 1.043 370 K CA 0.494 56.744 56.287 -0.062 0.000 0.758 370 K CB -1.782 30.691 32.500 -0.044 0.000 1.260 370 K HN 0.575 nan 8.250 nan 0.000 0.481 371 R N -0.174 120.323 120.500 -0.005 0.000 2.659 371 R HA 0.190 4.532 4.340 0.004 0.000 0.418 371 R C -0.004 176.373 176.300 0.129 0.000 1.076 371 R CA -0.498 55.651 56.100 0.082 0.000 1.093 371 R CB -0.072 30.311 30.300 0.138 0.000 1.400 371 R HN 0.152 nan 8.270 nan 0.000 0.583 372 F N 1.368 121.310 119.950 -0.013 0.000 2.541 372 F HA 0.264 4.794 4.527 0.004 0.000 0.378 372 F C 1.393 177.273 175.800 0.134 0.000 1.068 372 F CA 1.683 59.705 58.000 0.036 0.000 1.199 372 F CB 0.648 39.641 39.000 -0.012 0.000 1.091 372 F HN 0.556 nan 8.300 nan 0.000 0.555 373 G N 3.032 111.713 108.800 -0.197 0.000 2.175 373 G HA2 -0.274 3.689 3.960 0.004 0.000 0.244 373 G HA3 -0.274 3.689 3.960 0.004 0.000 0.244 373 G C 0.254 175.079 174.900 -0.124 0.000 0.982 373 G CA 0.161 45.119 45.100 -0.236 0.000 0.641 373 G HN 1.131 nan 8.290 nan 0.000 0.527 374 S N -0.259 115.408 115.700 -0.055 0.000 2.584 374 S HA 0.451 4.923 4.470 0.004 0.000 0.270 374 S C 1.398 175.938 174.600 -0.100 0.000 1.346 374 S CA 0.680 58.855 58.200 -0.042 0.000 1.018 374 S CB 1.799 65.009 63.200 0.016 0.000 0.899 374 S HN 0.550 nan 8.310 nan 0.000 0.542 375 K N 1.370 121.728 120.400 -0.071 0.000 2.059 375 K HA -0.233 4.089 4.320 0.004 0.000 0.212 375 K C 2.253 178.800 176.600 -0.088 0.000 1.050 375 K CA 1.731 57.971 56.287 -0.078 0.000 0.927 375 K CB -0.959 31.516 32.500 -0.043 0.000 0.714 375 K HN 0.801 nan 8.250 nan 0.000 0.447 376 A N 0.232 123.025 122.820 -0.044 0.000 1.933 376 A HA -0.236 4.087 4.320 0.004 0.000 0.218 376 A C 2.068 179.530 177.584 -0.204 0.000 1.175 376 A CA 1.850 53.878 52.037 -0.014 0.000 0.628 376 A CB -0.932 18.145 19.000 0.128 0.000 0.814 376 A HN 0.650 nan 8.150 nan 0.000 0.444 377 H N -1.292 117.413 119.070 -0.608 0.000 2.293 377 H HA -0.137 4.421 4.556 0.004 0.000 0.300 377 H C 2.067 177.030 175.328 -0.608 0.000 1.082 377 H CA 1.601 56.964 56.048 -1.142 0.000 1.308 377 H CB -0.058 29.135 29.762 -0.948 0.000 1.375 377 H HN 0.324 nan 8.280 nan 0.000 0.495 378 M N 0.870 120.207 119.600 -0.439 0.000 2.086 378 M HA -0.153 4.330 4.480 0.004 0.000 0.261 378 M C 1.715 177.884 176.300 -0.220 0.000 1.067 378 M CA 1.175 56.249 55.300 -0.376 0.000 1.116 378 M CB -0.857 31.573 32.600 -0.283 0.000 1.348 378 M HN 0.329 nan 8.290 nan 0.000 0.407 379 D N -0.296 120.011 120.400 -0.155 0.000 2.178 379 D HA -0.162 4.480 4.640 0.004 0.000 0.201 379 D C 2.114 178.382 176.300 -0.053 0.000 0.980 379 D CA 1.061 55.011 54.000 -0.083 0.000 0.842 379 D CB -0.296 40.475 40.800 -0.048 0.000 0.948 379 D HN 0.168 nan 8.370 nan 0.000 0.472 380 R N 0.728 121.191 120.500 -0.062 0.000 2.066 380 R HA 0.016 4.359 4.340 0.004 0.000 0.232 380 R C 2.312 178.628 176.300 0.027 0.000 1.131 380 R CA 0.853 56.965 56.100 0.021 0.000 0.955 380 R CB -0.811 29.547 30.300 0.096 0.000 0.851 380 R HN 0.163 nan 8.270 nan 0.000 0.432 381 L N 0.350 121.560 121.223 -0.021 0.000 2.012 381 L HA -0.189 4.154 4.340 0.004 0.000 0.210 381 L C 2.605 179.527 176.870 0.086 0.000 1.073 381 L CA 2.066 56.942 54.840 0.060 0.000 0.748 381 L CB -0.636 41.411 42.059 -0.019 0.000 0.891 381 L HN 0.395 nan 8.230 nan 0.000 0.431 382 E N 0.238 120.426 120.200 -0.020 0.000 2.038 382 E HA -0.306 4.047 4.350 0.004 0.000 0.195 382 E C 2.133 178.704 176.600 -0.049 0.000 1.000 382 E CA 1.624 57.988 56.400 -0.061 0.000 0.803 382 E CB -0.017 29.638 29.700 -0.075 0.000 0.750 382 E HN 0.476 nan 8.360 nan 0.000 0.448 383 E N -0.003 120.188 120.200 -0.015 0.000 2.085 383 E HA -0.193 4.159 4.350 0.004 0.000 0.194 383 E C 2.069 178.682 176.600 0.022 0.000 0.994 383 E CA 1.455 57.859 56.400 0.007 0.000 0.801 383 E CB 0.101 29.819 29.700 0.031 0.000 0.743 383 E HN 0.145 nan 8.360 nan 0.000 0.453 384 V N 1.759 121.694 119.914 0.036 0.000 2.323 384 V HA -0.251 3.871 4.120 0.004 0.000 0.244 384 V C 2.441 178.536 176.094 0.002 0.000 1.041 384 V CA 1.972 64.275 62.300 0.005 0.000 1.025 384 V CB -0.863 30.889 31.823 -0.118 0.000 0.656 384 V HN 0.449 nan 8.190 nan 0.000 0.451 385 N N 0.145 118.825 118.700 -0.033 0.000 2.061 385 N HA -0.261 4.481 4.740 0.004 0.000 0.193 385 N C 1.975 177.347 175.510 -0.230 0.000 1.030 385 N CA 1.675 54.481 53.050 -0.407 0.000 0.856 385 N CB -0.036 37.937 38.487 -0.857 0.000 1.023 385 N HN 0.461 nan 8.380 nan 0.000 0.424 386 K N 0.698 121.013 120.400 -0.141 0.000 2.057 386 K HA -0.168 4.154 4.320 0.004 0.000 0.207 386 K C 1.996 178.575 176.600 -0.035 0.000 1.049 386 K CA 1.209 57.445 56.287 -0.085 0.000 0.931 386 K CB -0.129 32.335 32.500 -0.059 0.000 0.714 386 K HN 0.300 nan 8.250 nan 0.000 0.440 387 E N 0.848 121.051 120.200 0.004 0.000 2.110 387 E HA -0.179 4.173 4.350 0.004 0.000 0.193 387 E C 1.925 178.563 176.600 0.064 0.000 0.988 387 E CA 0.928 57.359 56.400 0.052 0.000 0.804 387 E CB 0.042 29.808 29.700 0.109 0.000 0.745 387 E HN 0.247 nan 8.360 nan 0.000 0.458 388 I N 1.401 122.006 120.570 0.059 0.000 2.202 388 I HA -0.278 3.894 4.170 0.004 0.000 0.242 388 I C 2.649 178.779 176.117 0.022 0.000 1.091 388 I CA 1.628 62.971 61.300 0.072 0.000 1.368 388 I CB -0.537 37.519 38.000 0.093 0.000 1.058 388 I HN 0.266 nan 8.210 nan 0.000 0.410 389 E N 0.542 120.726 120.200 -0.027 0.000 2.153 389 E HA -0.255 4.097 4.350 0.004 0.000 0.194 389 E C 2.156 178.747 176.600 -0.015 0.000 0.988 389 E CA 1.789 58.167 56.400 -0.036 0.000 0.811 389 E CB -0.253 29.404 29.700 -0.072 0.000 0.746 389 E HN 0.355 nan 8.360 nan 0.000 0.466 390 S N 0.073 115.769 115.700 -0.008 0.000 2.388 390 S HA -0.080 4.392 4.470 0.004 0.000 0.223 390 S C 2.104 176.711 174.600 0.011 0.000 1.034 390 S CA 1.586 59.786 58.200 -0.000 0.000 0.963 390 S CB -0.213 62.988 63.200 0.001 0.000 0.827 390 S HN 0.565 nan 8.310 nan 0.000 0.481 391 T N -3.374 111.195 114.554 0.024 0.000 3.003 391 T HA 0.378 4.730 4.350 0.004 0.000 0.261 391 T C 0.754 175.473 174.700 0.031 0.000 1.003 391 T CA 0.857 62.973 62.100 0.027 0.000 0.917 391 T CB 0.061 68.949 68.868 0.035 0.000 1.084 391 T HN 0.251 nan 8.240 nan 0.000 0.522 392 S N -0.383 115.341 115.700 0.039 0.000 2.929 392 S HA -0.148 4.324 4.470 0.004 0.000 0.271 392 S C 0.281 174.922 174.600 0.069 0.000 1.295 392 S CA 1.481 59.708 58.200 0.045 0.000 1.277 392 S CB -1.778 61.438 63.200 0.027 0.000 1.557 392 S HN 1.012 nan 8.310 nan 0.000 0.666 393 T N -1.069 113.540 114.554 0.092 0.000 2.626 393 T HA 0.716 5.068 4.350 0.004 0.000 0.299 393 T C -1.956 172.889 174.700 0.242 0.000 1.181 393 T CA 0.019 62.194 62.100 0.125 0.000 1.053 393 T CB 1.500 70.376 68.868 0.014 0.000 1.566 393 T HN 0.652 nan 8.240 nan 0.000 0.486 394 Y N -0.591 119.717 120.300 0.013 0.000 2.689 394 Y HA 0.796 5.348 4.550 0.004 0.000 0.333 394 Y C -1.445 174.470 175.900 0.025 0.000 1.208 394 Y CA -1.257 56.862 58.100 0.032 0.000 1.055 394 Y CB 1.042 39.542 38.460 0.068 0.000 1.304 394 Y HN 0.339 nan 8.280 nan 0.000 0.455 395 Q N 2.445 122.268 119.800 0.038 0.000 2.282 395 Q HA 0.465 4.807 4.340 0.004 0.000 0.260 395 Q C -0.909 175.113 176.000 0.037 0.000 0.964 395 Q CA -0.770 55.008 55.803 -0.041 0.000 0.880 395 Q CB 2.695 31.448 28.738 0.026 0.000 1.286 395 Q HN 0.799 nan 8.270 nan 0.000 0.445 396 L N 2.508 123.714 121.223 -0.029 0.000 2.380 396 L HA 0.177 4.520 4.340 0.004 0.000 0.273 396 L C 0.811 177.710 176.870 0.048 0.000 1.138 396 L CA -0.459 54.415 54.840 0.056 0.000 0.832 396 L CB 0.300 42.367 42.059 0.013 0.000 1.124 396 L HN 0.210 nan 8.230 nan 0.000 0.454 397 K N 1.769 122.201 120.400 0.053 0.000 2.336 397 K HA -0.007 4.315 4.320 0.004 0.000 0.262 397 K C 0.567 177.151 176.600 -0.026 0.000 0.992 397 K CA -0.184 56.110 56.287 0.013 0.000 0.927 397 K CB 0.464 32.963 32.500 -0.001 0.000 0.956 397 K HN 0.453 nan 8.250 nan 0.000 0.495 398 D N 0.638 121.025 120.400 -0.023 0.000 2.123 398 D HA -0.147 4.495 4.640 0.004 0.000 0.196 398 D C 1.653 177.929 176.300 -0.039 0.000 0.992 398 D CA 2.075 56.054 54.000 -0.036 0.000 0.833 398 D CB -0.360 40.426 40.800 -0.023 0.000 0.954 398 D HN 0.722 nan 8.370 nan 0.000 0.455 399 T N -0.727 113.804 114.554 -0.038 0.000 2.759 399 T HA -0.156 4.196 4.350 0.004 0.000 0.269 399 T C 1.793 176.431 174.700 -0.104 0.000 1.042 399 T CA 1.205 63.292 62.100 -0.022 0.000 1.140 399 T CB -0.384 68.490 68.868 0.010 0.000 0.864 399 T HN 0.240 nan 8.240 nan 0.000 0.455 400 E N 0.759 120.800 120.200 -0.265 0.000 2.107 400 E HA 0.075 4.428 4.350 0.004 0.000 0.191 400 E C 2.076 178.728 176.600 0.086 0.000 0.982 400 E CA 0.637 56.877 56.400 -0.267 0.000 0.809 400 E CB -0.256 29.340 29.700 -0.173 0.000 0.756 400 E HN 0.307 nan 8.360 nan 0.000 0.459 401 L N 1.016 122.230 121.223 -0.016 0.000 2.046 401 L HA -0.143 4.199 4.340 0.004 0.000 0.208 401 L C 1.991 178.831 176.870 -0.049 0.000 1.077 401 L CA 1.450 56.235 54.840 -0.092 0.000 0.747 401 L CB -0.119 41.837 42.059 -0.173 0.000 0.896 401 L HN 0.096 nan 8.230 nan 0.000 0.432 402 I N -1.720 118.854 120.570 0.006 0.000 2.142 402 I HA -0.347 3.825 4.170 0.004 0.000 0.240 402 I C 2.377 178.595 176.117 0.168 0.000 1.078 402 I CA 1.815 63.142 61.300 0.044 0.000 1.343 402 I CB -0.591 37.433 38.000 0.040 0.000 1.046 402 I HN 0.321 nan 8.210 nan 0.000 0.405 403 Y N 1.756 122.146 120.300 0.150 0.000 2.151 403 Y HA -0.270 4.282 4.550 0.004 0.000 0.284 403 Y C 2.366 178.470 175.900 0.339 0.000 1.166 403 Y CA 1.814 60.090 58.100 0.295 0.000 1.163 403 Y CB -0.773 37.872 38.460 0.309 0.000 0.974 403 Y HN 0.113 nan 8.280 nan 0.000 0.511 404 G N -0.449 108.538 108.800 0.312 0.000 2.402 404 G HA2 -0.220 3.742 3.960 0.004 0.000 0.216 404 G HA3 -0.220 3.742 3.960 0.004 0.000 0.216 404 G C 1.777 176.650 174.900 -0.045 0.000 1.162 404 G CA 0.904 46.090 45.100 0.143 0.000 0.777 404 G HN 0.619 nan 8.290 nan 0.000 0.539 405 A N 0.895 123.682 122.820 -0.054 0.000 1.873 405 A HA 0.054 4.376 4.320 0.004 0.000 0.215 405 A C 2.294 179.908 177.584 0.050 0.000 1.186 405 A CA 1.835 53.826 52.037 -0.077 0.000 0.616 405 A CB -0.337 18.627 19.000 -0.061 0.000 0.823 405 A HN 0.345 nan 8.150 nan 0.000 0.442 406 K N -1.157 119.323 120.400 0.133 0.000 2.063 406 K HA -0.200 4.122 4.320 0.004 0.000 0.208 406 K C 1.930 178.577 176.600 0.078 0.000 1.048 406 K CA 1.856 58.297 56.287 0.256 0.000 0.928 406 K CB -0.350 32.342 32.500 0.320 0.000 0.713 406 K HN 0.643 nan 8.250 nan 0.000 0.442 407 H N 0.027 119.006 119.070 -0.151 0.000 2.428 407 H HA 0.022 4.580 4.556 0.004 0.000 0.296 407 H C 1.950 177.130 175.328 -0.247 0.000 1.062 407 H CA 1.224 57.077 56.048 -0.325 0.000 1.350 407 H CB -0.134 29.341 29.762 -0.477 0.000 1.403 407 H HN 0.263 nan 8.280 nan 0.000 0.533 408 A N 0.416 123.128 122.820 -0.180 0.000 1.908 408 A HA -0.214 4.108 4.320 0.004 0.000 0.218 408 A C 2.064 179.608 177.584 -0.066 0.000 1.181 408 A CA 1.571 53.377 52.037 -0.385 0.000 0.627 408 A CB -0.943 17.433 19.000 -1.040 0.000 0.818 408 A HN 0.606 nan 8.150 nan 0.000 0.445 409 W N 0.750 122.015 121.300 -0.059 0.000 2.378 409 W HA -0.089 4.574 4.660 0.004 0.000 0.313 409 W C 2.346 178.808 176.519 -0.094 0.000 1.197 409 W CA 1.396 58.763 57.345 0.037 0.000 1.304 409 W CB -0.784 28.699 29.460 0.038 0.000 1.148 409 W HN 0.354 nan 8.180 nan 0.000 0.494 410 R N 0.320 120.705 120.500 -0.191 0.000 2.133 410 R HA -0.221 4.121 4.340 0.004 0.000 0.247 410 R C 1.485 177.580 176.300 -0.341 0.000 1.151 410 R CA 1.952 57.691 56.100 -0.602 0.000 0.971 410 R CB -0.555 28.946 30.300 -1.332 0.000 0.866 410 R HN 0.110 nan 8.270 nan 0.000 0.447 411 N N -0.047 118.523 118.700 -0.217 0.000 2.398 411 N HA 0.032 4.774 4.740 0.004 0.000 0.188 411 N C -0.524 174.936 175.510 -0.083 0.000 1.122 411 N CA 0.605 53.566 53.050 -0.149 0.000 0.866 411 N CB 0.652 39.063 38.487 -0.126 0.000 0.970 411 N HN 0.166 nan 8.380 nan 0.000 0.462 412 A N 0.970 123.791 122.820 0.002 0.000 2.544 412 A HA 0.195 4.517 4.320 0.004 0.000 0.301 412 A C 1.429 179.008 177.584 -0.007 0.000 1.368 412 A CA -0.269 51.787 52.037 0.031 0.000 1.045 412 A CB -0.199 18.890 19.000 0.149 0.000 1.129 412 A HN 0.261 nan 8.150 nan 0.000 0.540 413 S N 2.744 118.400 115.700 -0.074 0.000 2.442 413 S HA -0.181 4.292 4.470 0.004 0.000 0.236 413 S C 1.496 176.064 174.600 -0.054 0.000 1.007 413 S CA 1.181 59.339 58.200 -0.070 0.000 0.965 413 S CB -0.244 62.879 63.200 -0.128 0.000 0.773 413 S HN 0.754 nan 8.310 nan 0.000 0.504 414 R N -0.279 120.156 120.500 -0.109 0.000 2.310 414 R HA 0.242 4.585 4.340 0.004 0.000 0.202 414 R C 0.266 176.576 176.300 0.018 0.000 0.933 414 R CA 0.115 56.166 56.100 -0.081 0.000 1.054 414 R CB -0.281 29.787 30.300 -0.388 0.000 0.985 414 R HN 0.438 nan 8.270 nan 0.000 0.489 415 C N 0.529 119.833 119.300 0.006 0.000 2.265 415 C HA 0.220 4.683 4.460 0.004 0.000 0.332 415 C C 1.895 176.855 174.990 -0.050 0.000 1.248 415 C CA -0.703 58.346 59.018 0.051 0.000 1.727 415 C CB 0.453 28.303 27.740 0.184 0.000 2.348 415 C HN 0.277 nan 8.230 nan 0.000 0.519 416 V N 6.027 125.863 119.914 -0.130 0.000 3.217 416 V HA 0.163 4.286 4.120 0.004 0.000 0.264 416 V C 1.864 177.977 176.094 0.032 0.000 1.135 416 V CA 2.256 64.379 62.300 -0.295 0.000 1.142 416 V CB -0.161 31.509 31.823 -0.254 0.000 0.754 416 V HN 1.077 nan 8.190 nan 0.000 0.484 417 G N -0.824 108.034 108.800 0.098 0.000 3.233 417 G HA2 0.012 3.974 3.960 0.004 0.000 0.227 417 G HA3 0.012 3.974 3.960 0.004 0.000 0.227 417 G C 1.329 176.261 174.900 0.053 0.000 1.175 417 G CA -0.290 44.881 45.100 0.118 0.000 0.781 417 G HN 0.433 nan 8.290 nan 0.000 0.542 418 R N -0.203 120.275 120.500 -0.037 0.000 2.328 418 R HA 0.142 4.484 4.340 0.004 0.000 0.207 418 R C 2.074 177.874 176.300 -0.833 0.000 1.056 418 R CA 0.067 55.873 56.100 -0.490 0.000 1.016 418 R CB -0.193 29.949 30.300 -0.264 0.000 0.872 418 R HN 0.446 nan 8.270 nan 0.000 0.471 419 I N 1.099 121.276 120.570 -0.656 0.000 2.399 419 I HA -0.307 3.866 4.170 0.004 0.000 0.254 419 I C 1.405 177.305 176.117 -0.363 0.000 1.146 419 I CA 1.454 62.456 61.300 -0.496 0.000 1.412 419 I CB 0.151 38.086 38.000 -0.108 0.000 1.076 419 I HN 0.208 nan 8.210 nan 0.000 0.432 420 Q N 0.492 120.048 119.800 -0.408 0.000 2.444 420 Q HA -0.123 4.220 4.340 0.004 0.000 0.206 420 Q C 1.662 177.175 176.000 -0.811 0.000 0.948 420 Q CA 0.653 56.222 55.803 -0.390 0.000 0.946 420 Q CB -0.265 28.424 28.738 -0.082 0.000 1.027 420 Q HN 0.816 nan 8.270 nan 0.000 0.513 421 W N 1.169 121.739 121.300 -1.217 0.000 2.331 421 W HA -0.200 4.462 4.660 0.004 0.000 0.291 421 W C 1.353 177.561 176.519 -0.518 0.000 1.214 421 W CA 1.508 58.003 57.345 -1.417 0.000 1.228 421 W CB -1.161 27.646 29.460 -1.088 0.000 1.135 421 W HN 0.164 nan 8.180 nan 0.000 0.537 422 S N 0.700 115.535 115.700 -1.442 0.000 2.522 422 S HA 0.035 4.507 4.470 0.004 0.000 0.227 422 S C 0.696 175.007 174.600 -0.481 0.000 0.986 422 S CA 0.209 57.670 58.200 -1.232 0.000 0.929 422 S CB -0.412 61.884 63.200 -1.507 0.000 0.769 422 S HN 0.240 nan 8.310 nan 0.000 0.529 423 K N 1.411 121.633 120.400 -0.297 0.000 2.296 423 K HA 0.505 4.828 4.320 0.004 0.000 0.257 423 K C -1.444 175.233 176.600 0.128 0.000 1.088 423 K CA -0.407 55.842 56.287 -0.063 0.000 0.980 423 K CB 1.006 33.500 32.500 -0.010 0.000 1.430 423 K HN 0.215 nan 8.250 nan 0.000 0.441 424 L N 2.068 123.356 121.223 0.108 0.000 2.438 424 L HA 0.286 4.628 4.340 0.004 0.000 0.270 424 L C -1.230 175.623 176.870 -0.028 0.000 0.972 424 L CA -0.567 54.363 54.840 0.151 0.000 0.831 424 L CB 1.960 44.170 42.059 0.252 0.000 1.273 424 L HN 0.344 nan 8.230 nan 0.000 0.405 425 Q N 3.158 122.887 119.800 -0.119 0.000 2.295 425 Q HA 0.519 4.861 4.340 0.004 0.000 0.259 425 Q C -1.495 174.147 176.000 -0.597 0.000 0.976 425 Q CA -0.056 55.509 55.803 -0.397 0.000 0.923 425 Q CB 1.152 29.574 28.738 -0.528 0.000 1.185 425 Q HN 0.546 nan 8.270 nan 0.000 0.410 426 V N 6.167 125.754 119.914 -0.545 0.000 2.370 426 V HA 0.377 4.499 4.120 0.004 0.000 0.279 426 V C -0.695 175.059 176.094 -0.568 0.000 1.029 426 V CA -0.533 61.498 62.300 -0.447 0.000 0.870 426 V CB 0.373 32.059 31.823 -0.228 0.000 0.984 426 V HN 0.631 nan 8.190 nan 0.000 0.451 427 F N 2.763 122.585 119.950 -0.212 0.000 2.361 427 F HA 0.353 4.882 4.527 0.004 0.000 0.364 427 F C 0.545 176.178 175.800 -0.279 0.000 1.120 427 F CA -1.228 56.642 58.000 -0.216 0.000 1.102 427 F CB 0.899 39.784 39.000 -0.192 0.000 1.183 427 F HN 0.425 nan 8.300 nan 0.000 0.476 428 D N 3.325 123.686 120.400 -0.065 0.000 2.374 428 D HA 0.320 4.962 4.640 0.004 0.000 0.240 428 D C 0.204 176.308 176.300 -0.326 0.000 1.229 428 D CA 0.147 54.030 54.000 -0.194 0.000 0.895 428 D CB 1.023 41.755 40.800 -0.113 0.000 1.046 428 D HN 0.606 nan 8.370 nan 0.000 0.498 429 A N 4.622 127.058 122.820 -0.640 0.000 2.708 429 A HA 0.161 4.483 4.320 0.004 0.000 0.293 429 A C 1.546 178.793 177.584 -0.563 0.000 1.303 429 A CA -0.406 50.985 52.037 -1.077 0.000 0.949 429 A CB -0.010 17.779 19.000 -2.018 0.000 1.121 429 A HN 0.538 nan 8.150 nan 0.000 0.542 430 R N 0.464 120.779 120.500 -0.309 0.000 2.307 430 R HA -0.058 4.284 4.340 0.004 0.000 0.199 430 R C 0.652 176.893 176.300 -0.099 0.000 1.000 430 R CA 1.100 57.095 56.100 -0.176 0.000 1.023 430 R CB 0.052 30.302 30.300 -0.084 0.000 0.908 430 R HN 0.643 nan 8.270 nan 0.000 0.473 431 D N -0.528 119.846 120.400 -0.044 0.000 2.340 431 D HA -0.061 4.582 4.640 0.004 0.000 0.220 431 D C 0.360 176.734 176.300 0.124 0.000 1.039 431 D CA -0.231 53.800 54.000 0.052 0.000 0.866 431 D CB -0.495 40.359 40.800 0.090 0.000 0.913 431 D HN -0.004 nan 8.370 nan 0.000 0.523 432 C N 1.218 120.586 119.300 0.114 0.000 2.676 432 C HA 0.431 4.893 4.460 0.004 0.000 0.416 432 C C 1.854 177.040 174.990 0.327 0.000 1.299 432 C CA 0.814 60.002 59.018 0.284 0.000 2.048 432 C CB 0.083 28.054 27.740 0.386 0.000 2.713 432 C HN 0.582 nan 8.230 nan 0.000 0.624 433 T N 0.056 114.844 114.554 0.390 0.000 2.993 433 T HA 0.260 4.612 4.350 0.004 0.000 0.260 433 T C 0.295 175.188 174.700 0.322 0.000 0.939 433 T CA 0.623 62.962 62.100 0.399 0.000 0.886 433 T CB -0.127 68.888 68.868 0.244 0.000 1.209 433 T HN 0.886 nan 8.240 nan 0.000 0.518 434 T N -1.613 113.114 114.554 0.289 0.000 2.883 434 T HA 0.812 5.164 4.350 0.004 0.000 0.296 434 T C 1.424 176.232 174.700 0.180 0.000 1.117 434 T CA -0.215 62.001 62.100 0.194 0.000 1.006 434 T CB 1.479 70.471 68.868 0.206 0.000 1.191 434 T HN 0.111 nan 8.240 nan 0.000 0.508 435 A N 0.170 123.071 122.820 0.135 0.000 1.933 435 A HA -0.069 4.253 4.320 0.004 0.000 0.218 435 A C 1.986 179.520 177.584 -0.084 0.000 1.175 435 A CA 1.942 54.022 52.037 0.072 0.000 0.628 435 A CB -1.471 17.652 19.000 0.205 0.000 0.814 435 A HN 1.005 nan 8.150 nan 0.000 0.444 436 H N -0.799 118.306 119.070 0.059 0.000 2.353 436 H HA -0.002 4.556 4.556 0.004 0.000 0.300 436 H C 2.392 177.725 175.328 0.008 0.000 1.090 436 H CA 1.594 57.627 56.048 -0.024 0.000 1.327 436 H CB -0.352 29.503 29.762 0.156 0.000 1.383 436 H HN 0.481 nan 8.280 nan 0.000 0.508 437 G N 0.093 109.023 108.800 0.217 0.000 2.440 437 G HA2 -0.282 3.680 3.960 0.004 0.000 0.218 437 G HA3 -0.282 3.680 3.960 0.004 0.000 0.218 437 G C 1.611 176.693 174.900 0.302 0.000 1.154 437 G CA 1.114 46.354 45.100 0.234 0.000 0.767 437 G HN 0.293 nan 8.290 nan 0.000 0.552 438 M N -0.544 119.176 119.600 0.200 0.000 2.086 438 M HA 0.046 4.528 4.480 0.004 0.000 0.261 438 M C 2.335 178.694 176.300 0.097 0.000 1.067 438 M CA 1.340 56.712 55.300 0.121 0.000 1.116 438 M CB -0.455 31.974 32.600 -0.286 0.000 1.348 438 M HN 0.295 nan 8.290 nan 0.000 0.407 439 F N 1.412 121.167 119.950 -0.324 0.000 2.126 439 F HA -0.296 4.233 4.527 0.004 0.000 0.299 439 F C 2.099 177.800 175.800 -0.165 0.000 1.096 439 F CA 2.039 59.784 58.000 -0.425 0.000 1.255 439 F CB -0.300 38.061 39.000 -1.065 0.000 0.997 439 F HN 0.165 nan 8.300 nan 0.000 0.479 440 N N -0.387 118.160 118.700 -0.254 0.000 2.069 440 N HA -0.267 4.475 4.740 0.004 0.000 0.191 440 N C 1.831 177.187 175.510 -0.256 0.000 1.031 440 N CA 2.114 54.981 53.050 -0.306 0.000 0.852 440 N CB -0.783 37.601 38.487 -0.171 0.000 1.018 440 N HN 0.497 nan 8.380 nan 0.000 0.423 441 Y N 0.268 120.530 120.300 -0.063 0.000 2.207 441 Y HA -0.114 4.439 4.550 0.004 0.000 0.287 441 Y C 2.132 177.993 175.900 -0.064 0.000 1.156 441 Y CA 1.150 59.223 58.100 -0.045 0.000 1.182 441 Y CB -0.082 38.437 38.460 0.099 0.000 0.979 441 Y HN 0.145 nan 8.280 nan 0.000 0.521 442 I N -1.782 118.860 120.570 0.122 0.000 2.353 442 I HA -0.310 3.863 4.170 0.004 0.000 0.248 442 I C 2.279 178.332 176.117 -0.105 0.000 1.119 442 I CA 0.624 61.942 61.300 0.029 0.000 1.417 442 I CB -0.435 37.577 38.000 0.020 0.000 1.078 442 I HN 0.296 nan 8.210 nan 0.000 0.421 443 C N 0.958 120.078 119.300 -0.301 0.000 2.413 443 C HA -0.149 4.313 4.460 0.004 0.000 0.276 443 C C 2.635 177.532 174.990 -0.155 0.000 1.236 443 C CA 0.950 59.789 59.018 -0.298 0.000 1.735 443 C CB -1.393 26.048 27.740 -0.499 0.000 2.031 443 C HN 0.554 nan 8.230 nan 0.000 0.474 444 N N -0.062 118.529 118.700 -0.182 0.000 2.120 444 N HA -0.149 4.594 4.740 0.004 0.000 0.188 444 N C 1.423 176.851 175.510 -0.138 0.000 1.024 444 N CA 1.536 54.472 53.050 -0.190 0.000 0.852 444 N CB -0.890 37.411 38.487 -0.311 0.000 1.003 444 N HN 0.767 nan 8.380 nan 0.000 0.424 445 H N 0.318 119.264 119.070 -0.207 0.000 2.321 445 H HA -0.016 4.542 4.556 0.004 0.000 0.300 445 H C 1.822 177.204 175.328 0.090 0.000 1.087 445 H CA 1.592 57.613 56.048 -0.045 0.000 1.319 445 H CB 0.087 29.867 29.762 0.030 0.000 1.379 445 H HN -0.088 nan 8.280 nan 0.000 0.501 446 V N 0.847 120.920 119.914 0.265 0.000 2.343 446 V HA -0.238 3.885 4.120 0.004 0.000 0.247 446 V C 2.478 178.655 176.094 0.139 0.000 1.051 446 V CA 2.202 64.613 62.300 0.185 0.000 1.036 446 V CB -0.494 31.356 31.823 0.045 0.000 0.654 446 V HN 0.403 nan 8.190 nan 0.000 0.451 447 K N -0.973 119.479 120.400 0.086 0.000 2.025 447 K HA -0.222 4.101 4.320 0.004 0.000 0.207 447 K C 2.246 178.902 176.600 0.093 0.000 1.049 447 K CA 1.838 58.161 56.287 0.060 0.000 0.933 447 K CB -0.333 32.179 32.500 0.020 0.000 0.714 447 K HN 0.537 nan 8.250 nan 0.000 0.438 448 Y N 0.624 120.941 120.300 0.029 0.000 2.145 448 Y HA -0.216 4.337 4.550 0.004 0.000 0.286 448 Y C 1.944 177.908 175.900 0.106 0.000 1.145 448 Y CA 1.806 59.952 58.100 0.077 0.000 1.148 448 Y CB -0.365 38.182 38.460 0.145 0.000 0.981 448 Y HN 0.132 nan 8.280 nan 0.000 0.507 449 A N -0.794 122.171 122.820 0.242 0.000 1.930 449 A HA -0.138 4.185 4.320 0.004 0.000 0.217 449 A C 2.189 179.826 177.584 0.087 0.000 1.175 449 A CA 2.108 54.257 52.037 0.188 0.000 0.627 449 A CB -1.239 17.948 19.000 0.311 0.000 0.815 449 A HN 0.521 nan 8.150 nan 0.000 0.443 450 T N -0.277 114.327 114.554 0.084 0.000 2.701 450 T HA -0.097 4.255 4.350 0.004 0.000 0.263 450 T C 1.090 175.789 174.700 -0.002 0.000 1.040 450 T CA 1.318 63.455 62.100 0.061 0.000 1.147 450 T CB -0.381 68.526 68.868 0.065 0.000 0.865 450 T HN 0.638 nan 8.240 nan 0.000 0.426 451 N N 1.218 119.888 118.700 -0.051 0.000 2.727 451 N HA -0.221 4.521 4.740 0.004 0.000 0.249 451 N C -0.448 175.030 175.510 -0.054 0.000 1.048 451 N CA 0.696 53.691 53.050 -0.092 0.000 0.714 451 N CB -1.584 36.805 38.487 -0.163 0.000 0.959 451 N HN 0.595 nan 8.380 nan 0.000 0.544 452 K N -2.400 117.982 120.400 -0.030 0.000 3.016 452 K HA -0.232 4.090 4.320 0.004 0.000 0.262 452 K C 1.072 177.654 176.600 -0.031 0.000 1.043 452 K CA 1.004 57.275 56.287 -0.026 0.000 0.761 452 K CB -1.836 30.646 32.500 -0.029 0.000 1.230 452 K HN 0.959 nan 8.250 nan 0.000 0.485 453 G N 0.534 109.321 108.800 -0.021 0.000 2.259 453 G HA2 -0.318 3.644 3.960 0.004 0.000 0.217 453 G HA3 -0.318 3.644 3.960 0.004 0.000 0.217 453 G C -0.079 174.804 174.900 -0.029 0.000 1.001 453 G CA 0.112 45.198 45.100 -0.024 0.000 0.627 453 G HN 0.481 nan 8.290 nan 0.000 0.501 454 N N 1.222 119.893 118.700 -0.049 0.000 3.188 454 N HA 0.425 5.167 4.740 0.004 0.000 0.279 454 N C 0.165 175.637 175.510 -0.062 0.000 1.213 454 N CA -0.667 52.336 53.050 -0.078 0.000 1.138 454 N CB -0.121 38.316 38.487 -0.084 0.000 1.417 454 N HN 0.152 nan 8.380 nan 0.000 0.526 455 L N 2.228 123.443 121.223 -0.013 0.000 2.514 455 L HA 0.086 4.429 4.340 0.004 0.000 0.280 455 L C 0.635 177.612 176.870 0.178 0.000 1.223 455 L CA 0.971 55.881 54.840 0.116 0.000 0.864 455 L CB 0.327 42.556 42.059 0.284 0.000 1.118 455 L HN 0.367 nan 8.230 nan 0.000 0.494 456 R N 1.357 121.971 120.500 0.189 0.000 2.621 456 R HA 0.470 4.812 4.340 0.004 0.000 0.292 456 R C -0.643 175.825 176.300 0.281 0.000 0.969 456 R CA -0.728 55.511 56.100 0.231 0.000 0.887 456 R CB 1.715 32.020 30.300 0.009 0.000 1.180 456 R HN 0.564 nan 8.270 nan 0.000 0.450 457 S N 1.359 117.231 115.700 0.287 0.000 2.549 457 S HA 0.484 4.956 4.470 0.004 0.000 0.283 457 S C -0.295 174.351 174.600 0.076 0.000 1.320 457 S CA -0.291 57.973 58.200 0.107 0.000 1.058 457 S CB 1.238 64.456 63.200 0.031 0.000 0.882 457 S HN 0.688 nan 8.310 nan 0.000 0.498 458 A N 2.662 125.483 122.820 0.002 0.000 2.606 458 A HA 0.834 5.157 4.320 0.004 0.000 0.293 458 A C -1.227 176.345 177.584 -0.019 0.000 1.082 458 A CA -0.687 51.273 52.037 -0.129 0.000 0.685 458 A CB 1.196 20.041 19.000 -0.259 0.000 1.284 458 A HN 0.812 nan 8.150 nan 0.000 0.408 459 I N 0.333 120.879 120.570 -0.040 0.000 2.686 459 I HA 0.667 4.840 4.170 0.004 0.000 0.295 459 I C -1.085 175.128 176.117 0.160 0.000 1.114 459 I CA -0.118 61.295 61.300 0.190 0.000 1.038 459 I CB 2.423 40.491 38.000 0.114 0.000 1.238 459 I HN 0.593 nan 8.210 nan 0.000 0.420 460 T N 7.793 122.499 114.554 0.252 0.000 2.792 460 T HA 0.580 4.932 4.350 0.004 0.000 0.280 460 T C -0.440 174.105 174.700 -0.259 0.000 0.990 460 T CA -0.234 61.869 62.100 0.005 0.000 0.960 460 T CB 1.008 69.909 68.868 0.054 0.000 0.939 460 T HN 0.313 nan 8.240 nan 0.000 0.439 461 I N 4.039 124.342 120.570 -0.444 0.000 2.382 461 I HA 0.399 4.572 4.170 0.004 0.000 0.285 461 I C -0.434 175.360 176.117 -0.538 0.000 1.007 461 I CA -0.673 60.383 61.300 -0.406 0.000 1.142 461 I CB 0.690 38.418 38.000 -0.452 0.000 1.289 461 I HN 0.477 nan 8.210 nan 0.000 0.453 462 F N 6.673 126.540 119.950 -0.138 0.000 2.368 462 F HA 0.399 4.929 4.527 0.004 0.000 0.308 462 F C -1.842 173.826 175.800 -0.220 0.000 1.198 462 F CA -2.085 55.754 58.000 -0.268 0.000 1.130 462 F CB -0.211 38.662 39.000 -0.212 0.000 1.300 462 F HN 0.219 nan 8.300 nan 0.000 0.537 463 P HA 0.028 nan 4.420 nan 0.000 0.268 463 P C -1.066 176.192 177.300 -0.071 0.000 1.205 463 P CA -0.328 62.624 63.100 -0.247 0.000 0.771 463 P CB 0.262 31.666 31.700 -0.494 0.000 0.858 464 Q N 2.680 122.395 119.800 -0.141 0.000 2.474 464 Q HA 0.093 4.435 4.340 0.004 0.000 0.256 464 Q C 0.155 176.047 176.000 -0.179 0.000 1.048 464 Q CA -0.457 55.069 55.803 -0.462 0.000 0.922 464 Q CB 0.596 28.783 28.738 -0.918 0.000 1.288 464 Q HN 0.323 nan 8.270 nan 0.000 0.484 465 R N 0.534 120.930 120.500 -0.174 0.000 2.638 465 R HA -0.045 4.298 4.340 0.004 0.000 0.268 465 R C 0.307 176.569 176.300 -0.063 0.000 1.006 465 R CA 1.222 57.289 56.100 -0.055 0.000 1.088 465 R CB 0.459 30.720 30.300 -0.065 0.000 0.950 465 R HN 0.967 nan 8.270 nan 0.000 0.419 466 T N -0.582 113.978 114.554 0.010 0.000 3.556 466 T HA 0.007 4.359 4.350 0.004 0.000 0.204 466 T C 0.887 175.596 174.700 0.015 0.000 0.896 466 T CA 0.245 62.342 62.100 -0.005 0.000 1.380 466 T CB -0.259 68.603 68.868 -0.011 0.000 1.584 466 T HN 0.709 nan 8.240 nan 0.000 0.411 467 D N 0.881 121.317 120.400 0.060 0.000 2.349 467 D HA 0.293 4.936 4.640 0.004 0.000 0.214 467 D C 1.626 177.969 176.300 0.072 0.000 1.063 467 D CA 0.631 54.672 54.000 0.069 0.000 0.847 467 D CB -0.431 40.424 40.800 0.092 0.000 0.933 467 D HN 0.927 nan 8.370 nan 0.000 0.513 468 G N 0.873 109.717 108.800 0.074 0.000 2.179 468 G HA2 -0.361 3.601 3.960 0.004 0.000 0.260 468 G HA3 -0.361 3.601 3.960 0.004 0.000 0.260 468 G C 0.961 175.885 174.900 0.040 0.000 0.977 468 G CA 0.480 45.607 45.100 0.046 0.000 0.641 468 G HN 0.470 nan 8.290 nan 0.000 0.533 469 K N -0.609 119.840 120.400 0.081 0.000 2.358 469 K HA 0.278 4.600 4.320 0.004 0.000 0.200 469 K C 0.567 177.008 176.600 -0.265 0.000 1.030 469 K CA 0.224 56.479 56.287 -0.053 0.000 1.097 469 K CB 0.415 32.887 32.500 -0.048 0.000 0.862 469 K HN 0.501 nan 8.250 nan 0.000 0.534 470 H N 0.175 119.252 119.070 0.012 0.000 2.549 470 H HA 0.182 4.741 4.556 0.004 0.000 0.253 470 H C -1.073 174.266 175.328 0.019 0.000 1.170 470 H CA -0.777 55.273 56.048 0.004 0.000 0.943 470 H CB 0.236 30.018 29.762 0.034 0.000 1.849 470 H HN -0.016 nan 8.280 nan 0.000 0.603 471 D N 0.436 120.883 120.400 0.078 0.000 2.424 471 D HA 0.023 4.665 4.640 0.004 0.000 0.244 471 D C -0.068 176.272 176.300 0.066 0.000 1.134 471 D CA 0.330 54.403 54.000 0.122 0.000 0.881 471 D CB 0.481 41.325 40.800 0.073 0.000 1.191 471 D HN 0.107 nan 8.370 nan 0.000 0.445 472 F N 2.519 122.504 119.950 0.057 0.000 2.410 472 F HA 0.372 4.902 4.527 0.004 0.000 0.348 472 F C 0.976 176.795 175.800 0.031 0.000 1.106 472 F CA -0.163 57.855 58.000 0.030 0.000 1.163 472 F CB 0.731 39.758 39.000 0.045 0.000 1.129 472 F HN -0.129 nan 8.300 nan 0.000 0.516 473 R N 2.133 122.723 120.500 0.150 0.000 2.604 473 R HA 0.451 4.793 4.340 0.004 0.000 0.281 473 R C -1.687 174.721 176.300 0.180 0.000 1.020 473 R CA -0.930 55.258 56.100 0.147 0.000 0.899 473 R CB 1.792 32.159 30.300 0.112 0.000 1.205 473 R HN 0.346 nan 8.270 nan 0.000 0.450 474 V N 3.256 123.251 119.914 0.134 0.000 2.368 474 V HA 0.111 4.233 4.120 0.004 0.000 0.266 474 V C 0.525 176.764 176.094 0.241 0.000 1.045 474 V CA -0.356 62.033 62.300 0.149 0.000 0.899 474 V CB 0.870 32.724 31.823 0.051 0.000 1.006 474 V HN 0.729 nan 8.190 nan 0.000 0.470 475 W N 2.434 123.774 121.300 0.067 0.000 2.425 475 W HA 0.002 4.665 4.660 0.004 0.000 0.277 475 W C 1.086 177.638 176.519 0.055 0.000 1.231 475 W CA -0.235 57.236 57.345 0.209 0.000 1.248 475 W CB -0.658 29.062 29.460 0.434 0.000 1.117 475 W HN 0.525 nan 8.180 nan 0.000 0.568 476 N N 0.055 118.752 118.700 -0.005 0.000 2.454 476 N HA -0.011 4.731 4.740 0.004 0.000 0.254 476 N C 1.349 176.662 175.510 -0.327 0.000 1.228 476 N CA 0.935 53.650 53.050 -0.559 0.000 0.900 476 N CB 0.730 39.019 38.487 -0.329 0.000 1.089 476 N HN -0.083 nan 8.380 nan 0.000 0.449 477 S N 1.122 116.602 115.700 -0.366 0.000 2.395 477 S HA -0.033 4.440 4.470 0.004 0.000 0.225 477 S C 0.340 174.829 174.600 -0.186 0.000 1.027 477 S CA 0.602 58.691 58.200 -0.185 0.000 0.965 477 S CB 0.071 63.212 63.200 -0.099 0.000 0.812 477 S HN 0.641 nan 8.310 nan 0.000 0.482 478 Q N -0.411 119.260 119.800 -0.215 0.000 2.413 478 Q HA 0.529 4.871 4.340 0.004 0.000 0.276 478 Q C 0.369 176.214 176.000 -0.258 0.000 1.099 478 Q CA -0.525 55.146 55.803 -0.220 0.000 0.814 478 Q CB 2.053 30.703 28.738 -0.147 0.000 1.379 478 Q HN 0.129 nan 8.270 nan 0.000 0.436 479 L N 0.733 121.803 121.223 -0.256 0.000 2.042 479 L HA -0.058 4.285 4.340 0.004 0.000 0.210 479 L C 0.569 177.275 176.870 -0.272 0.000 1.076 479 L CA 1.379 56.083 54.840 -0.228 0.000 0.749 479 L CB -0.112 41.814 42.059 -0.222 0.000 0.893 479 L HN 0.503 nan 8.230 nan 0.000 0.432 480 I N -0.394 119.925 120.570 -0.417 0.000 2.418 480 I HA 0.394 4.566 4.170 0.004 0.000 0.287 480 I C -0.234 175.284 176.117 -0.998 0.000 1.008 480 I CA -0.395 60.504 61.300 -0.667 0.000 1.104 480 I CB 1.719 39.254 38.000 -0.774 0.000 1.264 480 I HN 0.076 nan 8.210 nan 0.000 0.438 481 R N 4.113 124.148 120.500 -0.775 0.000 2.690 481 R HA 0.446 4.789 4.340 0.004 0.000 0.269 481 R C -1.787 174.277 176.300 -0.394 0.000 1.037 481 R CA -0.971 54.778 56.100 -0.585 0.000 0.877 481 R CB 2.536 32.706 30.300 -0.217 0.000 1.255 481 R HN 0.423 nan 8.270 nan 0.000 0.467 482 Y N 0.449 120.784 120.300 0.058 0.000 2.310 482 Y HA 0.451 5.004 4.550 0.004 0.000 0.326 482 Y C 0.893 176.863 175.900 0.117 0.000 1.151 482 Y CA -0.656 57.536 58.100 0.154 0.000 1.195 482 Y CB 1.539 40.200 38.460 0.335 0.000 1.210 482 Y HN 0.632 nan 8.280 nan 0.000 0.483 483 A N 1.837 124.816 122.820 0.266 0.000 2.466 483 A HA 0.507 4.830 4.320 0.004 0.000 0.238 483 A C 0.487 177.985 177.584 -0.144 0.000 1.074 483 A CA 0.395 52.427 52.037 -0.008 0.000 0.774 483 A CB -0.270 18.712 19.000 -0.030 0.000 1.015 483 A HN 0.890 nan 8.150 nan 0.000 0.498 484 G N -0.414 108.175 108.800 -0.352 0.000 2.566 484 G HA2 0.585 4.548 3.960 0.004 0.000 0.311 484 G HA3 0.585 4.548 3.960 0.004 0.000 0.311 484 G C -1.441 173.192 174.900 -0.445 0.000 1.322 484 G CA -0.323 44.608 45.100 -0.282 0.000 0.969 484 G HN 0.550 nan 8.290 nan 0.000 0.490 485 Y N 0.834 121.149 120.300 0.024 0.000 2.326 485 Y HA 0.462 5.014 4.550 0.004 0.000 0.329 485 Y C 0.345 176.241 175.900 -0.005 0.000 0.973 485 Y CA -1.070 57.040 58.100 0.017 0.000 1.162 485 Y CB 2.531 40.999 38.460 0.013 0.000 1.147 485 Y HN 0.449 nan 8.280 nan 0.000 0.456 486 K N 3.391 123.862 120.400 0.119 0.000 2.276 486 K HA 0.232 4.554 4.320 0.004 0.000 0.283 486 K C -0.394 176.246 176.600 0.066 0.000 1.044 486 K CA -0.227 56.101 56.287 0.068 0.000 0.944 486 K CB 0.562 33.084 32.500 0.038 0.000 1.012 486 K HN 0.549 nan 8.250 nan 0.000 0.472 487 Q N 4.534 124.359 119.800 0.042 0.000 2.205 487 Q HA 0.221 4.564 4.340 0.004 0.000 0.249 487 Q C -1.699 174.307 176.000 0.011 0.000 0.948 487 Q CA -1.996 53.820 55.803 0.022 0.000 0.895 487 Q CB 0.742 29.486 28.738 0.010 0.000 1.249 487 Q HN 0.483 nan 8.270 nan 0.000 0.458 488 P HA -0.169 nan 4.420 nan 0.000 0.218 488 P C 0.656 177.956 177.300 -0.001 0.000 1.149 488 P CA 1.375 64.474 63.100 -0.001 0.000 0.817 488 P CB 0.094 31.790 31.700 -0.007 0.000 0.785 489 D N -0.916 119.483 120.400 -0.002 0.000 2.378 489 D HA -0.021 4.621 4.640 0.004 0.000 0.222 489 D C 1.512 177.813 176.300 0.002 0.000 0.980 489 D CA 1.165 55.164 54.000 -0.002 0.000 0.907 489 D CB -0.908 39.889 40.800 -0.005 0.000 0.899 489 D HN 0.295 nan 8.370 nan 0.000 0.527 490 G N -0.223 108.580 108.800 0.005 0.000 2.213 490 G HA2 -0.273 3.689 3.960 0.004 0.000 0.236 490 G HA3 -0.273 3.689 3.960 0.004 0.000 0.236 490 G C 0.425 175.331 174.900 0.009 0.000 0.991 490 G CA 0.425 45.529 45.100 0.008 0.000 0.629 490 G HN 0.880 nan 8.290 nan 0.000 0.517 491 S N -0.032 115.673 115.700 0.007 0.000 2.600 491 S HA 0.631 5.104 4.470 0.004 0.000 0.265 491 S C 0.112 174.719 174.600 0.012 0.000 1.325 491 S CA 0.818 59.022 58.200 0.007 0.000 1.002 491 S CB 1.701 64.903 63.200 0.003 0.000 0.921 491 S HN 0.650 nan 8.310 nan 0.000 0.554 492 T N 2.333 116.890 114.554 0.005 0.000 2.823 492 T HA 0.490 4.843 4.350 0.004 0.000 0.279 492 T C -0.750 173.953 174.700 0.005 0.000 0.998 492 T CA -0.559 61.546 62.100 0.008 0.000 0.994 492 T CB 1.093 69.949 68.868 -0.019 0.000 0.960 492 T HN 0.585 nan 8.240 nan 0.000 0.448 493 L N 3.714 124.975 121.223 0.064 0.000 2.275 493 L HA 0.712 5.054 4.340 0.004 0.000 0.288 493 L C 0.733 177.661 176.870 0.097 0.000 1.046 493 L CA 1.125 56.015 54.840 0.083 0.000 0.805 493 L CB -0.232 41.905 42.059 0.130 0.000 1.193 493 L HN 0.994 nan 8.230 nan 0.000 0.426 494 G N 4.227 113.001 108.800 -0.042 0.000 2.499 494 G HA2 -0.225 3.737 3.960 0.004 0.000 0.232 494 G HA3 -0.225 3.737 3.960 0.004 0.000 0.232 494 G C -0.720 173.882 174.900 -0.497 0.000 1.251 494 G CA -0.010 45.017 45.100 -0.121 0.000 0.917 494 G HN 0.840 nan 8.290 nan 0.000 0.580 495 D N 1.507 121.730 120.400 -0.295 0.000 2.347 495 D HA 0.534 5.176 4.640 0.004 0.000 0.235 495 D C -0.964 175.257 176.300 -0.131 0.000 1.149 495 D CA -1.954 51.851 54.000 -0.325 0.000 0.850 495 D CB 1.354 42.311 40.800 0.263 0.000 1.061 495 D HN -0.002 nan 8.370 nan 0.000 0.487 496 P HA -0.058 nan 4.420 nan 0.000 0.222 496 P C 0.937 178.246 177.300 0.015 0.000 1.147 496 P CA 0.784 63.854 63.100 -0.051 0.000 0.790 496 P CB 0.243 31.916 31.700 -0.044 0.000 0.780 497 A N -0.076 122.780 122.820 0.060 0.000 2.019 497 A HA -0.161 4.161 4.320 0.004 0.000 0.219 497 A C 1.670 179.313 177.584 0.098 0.000 1.164 497 A CA 1.516 53.613 52.037 0.099 0.000 0.644 497 A CB -0.904 18.188 19.000 0.153 0.000 0.805 497 A HN 0.180 nan 8.150 nan 0.000 0.449 498 N N -0.497 118.254 118.700 0.084 0.000 2.234 498 N HA 0.147 4.889 4.740 0.004 0.000 0.227 498 N C 1.094 176.626 175.510 0.037 0.000 1.151 498 N CA 0.236 53.342 53.050 0.093 0.000 0.865 498 N CB 0.669 39.226 38.487 0.117 0.000 1.066 498 N HN 0.211 nan 8.380 nan 0.000 0.515 499 V N 1.275 121.190 119.914 0.001 0.000 2.255 499 V HA -0.296 3.826 4.120 0.004 0.000 0.247 499 V C 2.686 178.750 176.094 -0.049 0.000 1.051 499 V CA 1.947 64.223 62.300 -0.039 0.000 1.018 499 V CB -0.431 31.381 31.823 -0.019 0.000 0.641 499 V HN 0.362 nan 8.190 nan 0.000 0.445 500 Q N -0.659 119.121 119.800 -0.034 0.000 2.061 500 Q HA -0.268 4.074 4.340 0.004 0.000 0.204 500 Q C 2.154 178.013 176.000 -0.236 0.000 0.984 500 Q CA 2.439 58.172 55.803 -0.117 0.000 0.846 500 Q CB -0.344 28.342 28.738 -0.086 0.000 0.902 500 Q HN 0.593 nan 8.270 nan 0.000 0.421 501 F N 1.020 120.770 119.950 -0.333 0.000 2.134 501 F HA -0.182 4.347 4.527 0.004 0.000 0.299 501 F C 2.067 177.738 175.800 -0.215 0.000 1.097 501 F CA 2.006 59.789 58.000 -0.362 0.000 1.264 501 F CB -0.590 38.291 39.000 -0.197 0.000 1.001 501 F HN 0.066 nan 8.300 nan 0.000 0.479 502 T N 0.122 114.571 114.554 -0.176 0.000 2.684 502 T HA -0.243 4.109 4.350 0.004 0.000 0.267 502 T C 1.737 176.344 174.700 -0.155 0.000 1.036 502 T CA 1.910 63.892 62.100 -0.198 0.000 1.148 502 T CB -0.406 68.352 68.868 -0.183 0.000 0.863 502 T HN 0.391 nan 8.240 nan 0.000 0.436 503 E N 0.429 120.543 120.200 -0.143 0.000 2.085 503 E HA -0.109 4.244 4.350 0.004 0.000 0.194 503 E C 2.174 178.678 176.600 -0.160 0.000 0.994 503 E CA 1.080 57.415 56.400 -0.108 0.000 0.801 503 E CB -0.320 29.319 29.700 -0.101 0.000 0.743 503 E HN 0.488 nan 8.360 nan 0.000 0.453 504 I N 0.512 120.914 120.570 -0.279 0.000 2.179 504 I HA -0.334 3.838 4.170 0.004 0.000 0.242 504 I C 2.467 178.423 176.117 -0.268 0.000 1.088 504 I CA 0.698 61.840 61.300 -0.264 0.000 1.357 504 I CB -0.292 37.528 38.000 -0.302 0.000 1.051 504 I HN 0.274 nan 8.210 nan 0.000 0.409 505 C N 0.814 119.861 119.300 -0.421 0.000 2.413 505 C HA -0.181 4.281 4.460 0.004 0.000 0.276 505 C C 2.741 177.728 174.990 -0.004 0.000 1.236 505 C CA 0.779 59.609 59.018 -0.313 0.000 1.735 505 C CB -0.876 26.567 27.740 -0.495 0.000 2.031 505 C HN 0.433 nan 8.230 nan 0.000 0.474 506 I N 0.061 120.679 120.570 0.080 0.000 2.226 506 I HA -0.266 3.907 4.170 0.004 0.000 0.245 506 I C 2.811 178.929 176.117 0.003 0.000 1.100 506 I CA 1.538 62.903 61.300 0.107 0.000 1.374 506 I CB -0.702 37.356 38.000 0.097 0.000 1.057 506 I HN 0.473 nan 8.210 nan 0.000 0.413 507 Q N 0.524 120.294 119.800 -0.049 0.000 2.124 507 Q HA -0.240 4.103 4.340 0.004 0.000 0.202 507 Q C 2.013 177.956 176.000 -0.094 0.000 0.977 507 Q CA 1.283 57.036 55.803 -0.083 0.000 0.850 507 Q CB 0.101 28.771 28.738 -0.113 0.000 0.901 507 Q HN 0.471 nan 8.270 nan 0.000 0.429 508 Q N -1.287 118.455 119.800 -0.097 0.000 2.488 508 Q HA 0.003 4.346 4.340 0.004 0.000 0.211 508 Q C 1.050 177.008 176.000 -0.070 0.000 0.967 508 Q CA 1.095 56.838 55.803 -0.101 0.000 0.926 508 Q CB 0.618 29.276 28.738 -0.134 0.000 0.992 508 Q HN 0.608 nan 8.270 nan 0.000 0.506 509 G N -0.385 108.398 108.800 -0.029 0.000 2.175 509 G HA2 -0.201 3.761 3.960 0.004 0.000 0.182 509 G HA3 -0.201 3.761 3.960 0.004 0.000 0.182 509 G C -0.560 174.367 174.900 0.045 0.000 1.003 509 G CA -0.279 44.810 45.100 -0.017 0.000 0.666 509 G HN 0.282 nan 8.290 nan 0.000 0.506 510 W N 3.616 124.846 121.300 -0.117 0.000 2.308 510 W HA 0.580 5.242 4.660 0.004 0.000 0.324 510 W C 0.213 176.701 176.519 -0.052 0.000 1.387 510 W CA -0.628 56.663 57.345 -0.090 0.000 1.250 510 W CB 0.687 30.090 29.460 -0.095 0.000 1.257 510 W HN -0.052 nan 8.180 nan 0.000 0.554 511 K N 6.708 126.803 120.400 -0.509 0.000 2.250 511 K HA 0.395 4.717 4.320 0.004 0.000 0.285 511 K C -0.080 175.892 176.600 -1.046 0.000 1.097 511 K CA -0.241 55.709 56.287 -0.562 0.000 0.913 511 K CB 0.286 32.592 32.500 -0.323 0.000 1.179 511 K HN 0.496 nan 8.250 nan 0.000 0.462 512 A N 4.735 126.961 122.820 -0.989 0.000 2.409 512 A HA 0.328 4.651 4.320 0.004 0.000 0.267 512 A C -1.377 175.873 177.584 -0.557 0.000 1.127 512 A CA -1.053 50.319 52.037 -1.109 0.000 0.795 512 A CB 0.226 18.936 19.000 -0.483 0.000 1.061 512 A HN 0.358 nan 8.150 nan 0.000 0.502 513 P HA -0.014 nan 4.420 nan 0.000 0.233 513 P C -0.115 177.049 177.300 -0.226 0.000 1.167 513 P CA 0.061 63.042 63.100 -0.199 0.000 0.770 513 P CB 0.051 31.725 31.700 -0.043 0.000 0.837 514 R N -1.065 119.204 120.500 -0.384 0.000 3.264 514 R HA -0.104 4.238 4.340 0.004 0.000 0.251 514 R C 0.645 176.730 176.300 -0.359 0.000 0.971 514 R CA 0.356 55.977 56.100 -0.798 0.000 0.658 514 R CB -2.442 27.438 30.300 -0.700 0.000 1.095 514 R HN 0.355 nan 8.270 nan 0.000 0.443 515 G N -0.634 108.134 108.800 -0.055 0.000 3.016 515 G HA2 0.421 4.383 3.960 0.004 0.000 0.270 515 G HA3 0.421 4.383 3.960 0.004 0.000 0.270 515 G C 0.223 175.199 174.900 0.126 0.000 1.352 515 G CA -0.623 44.504 45.100 0.044 0.000 1.060 515 G HN 0.212 nan 8.290 nan 0.000 0.538 516 R N -1.553 118.954 120.500 0.011 0.000 2.200 516 R HA 0.198 4.540 4.340 0.004 0.000 0.208 516 R C -0.139 175.859 176.300 -0.504 0.000 1.033 516 R CA 0.644 56.619 56.100 -0.209 0.000 1.000 516 R CB -0.056 30.040 30.300 -0.340 0.000 0.906 516 R HN 0.361 nan 8.270 nan 0.000 0.462 517 F N 1.034 121.026 119.950 0.069 0.000 2.593 517 F HA 0.276 4.805 4.527 0.004 0.000 0.336 517 F C -1.105 174.773 175.800 0.128 0.000 1.491 517 F CA -1.147 56.710 58.000 -0.239 0.000 1.114 517 F CB 0.941 39.560 39.000 -0.635 0.000 1.468 517 F HN -0.219 nan 8.300 nan 0.000 0.579 518 D N 1.684 122.368 120.400 0.475 0.000 2.295 518 D HA 0.216 4.858 4.640 0.004 0.000 0.248 518 D C 0.170 176.804 176.300 0.555 0.000 1.154 518 D CA -0.005 54.304 54.000 0.515 0.000 0.857 518 D CB 2.447 43.603 40.800 0.593 0.000 1.117 518 D HN -0.033 nan 8.370 nan 0.000 0.468 519 V N 3.573 123.748 119.914 0.434 0.000 2.529 519 V HA -0.005 4.118 4.120 0.004 0.000 0.292 519 V C 0.995 177.135 176.094 0.076 0.000 1.028 519 V CA -0.276 62.137 62.300 0.188 0.000 1.074 519 V CB 0.260 32.144 31.823 0.100 0.000 0.958 519 V HN 0.350 nan 8.190 nan 0.000 0.481 520 L N 8.283 129.454 121.223 -0.086 0.000 2.452 520 L HA 0.292 4.634 4.340 0.004 0.000 0.267 520 L C -1.676 175.011 176.870 -0.306 0.000 1.188 520 L CA -1.304 53.355 54.840 -0.303 0.000 0.821 520 L CB 0.657 42.644 42.059 -0.121 0.000 1.102 520 L HN 0.495 nan 8.230 nan 0.000 0.470 521 P HA 0.156 nan 4.420 nan 0.000 0.276 521 P C -0.888 176.347 177.300 -0.108 0.000 1.244 521 P CA -0.463 62.442 63.100 -0.326 0.000 0.801 521 P CB 0.783 32.142 31.700 -0.568 0.000 1.006 522 L N 1.371 122.615 121.223 0.035 0.000 2.380 522 L HA 0.255 4.598 4.340 0.004 0.000 0.273 522 L C 0.470 177.431 176.870 0.151 0.000 1.138 522 L CA -0.610 54.313 54.840 0.138 0.000 0.832 522 L CB 0.298 42.489 42.059 0.221 0.000 1.124 522 L HN 0.259 nan 8.230 nan 0.000 0.454 523 L N 5.453 126.797 121.223 0.202 0.000 2.345 523 L HA 0.528 4.870 4.340 0.004 0.000 0.274 523 L C -0.918 175.990 176.870 0.063 0.000 0.999 523 L CA -0.007 54.886 54.840 0.088 0.000 0.849 523 L CB 1.066 43.196 42.059 0.119 0.000 1.220 523 L HN 0.359 nan 8.230 nan 0.000 0.422 524 L N 4.369 125.599 121.223 0.011 0.000 2.365 524 L HA 0.620 4.963 4.340 0.004 0.000 0.273 524 L C -0.516 176.289 176.870 -0.107 0.000 1.000 524 L CA -0.608 54.236 54.840 0.006 0.000 0.819 524 L CB 1.973 44.052 42.059 0.033 0.000 1.284 524 L HN 0.588 nan 8.230 nan 0.000 0.418 525 Q N 2.657 122.399 119.800 -0.098 0.000 2.327 525 Q HA 0.756 5.098 4.340 0.004 0.000 0.270 525 Q C -1.475 174.380 176.000 -0.241 0.000 1.022 525 Q CA -0.563 55.142 55.803 -0.164 0.000 0.773 525 Q CB 2.166 30.892 28.738 -0.020 0.000 1.251 525 Q HN 0.794 nan 8.270 nan 0.000 0.457 526 A N 4.019 126.622 122.820 -0.363 0.000 2.337 526 A HA 0.402 4.725 4.320 0.004 0.000 0.329 526 A C 0.167 177.210 177.584 -0.901 0.000 1.146 526 A CA -0.361 51.165 52.037 -0.853 0.000 0.800 526 A CB 0.780 19.533 19.000 -0.411 0.000 1.220 526 A HN 1.129 nan 8.150 nan 0.000 0.472 527 N N 0.617 118.382 118.700 -1.559 0.000 2.708 527 N HA -0.259 4.483 4.740 0.004 0.000 0.249 527 N C 1.005 176.379 175.510 -0.227 0.000 1.097 527 N CA 1.373 54.093 53.050 -0.550 0.000 0.710 527 N CB -0.651 37.715 38.487 -0.202 0.000 1.032 527 N HN 2.204 nan 8.380 nan 0.000 0.551 528 G N -1.279 107.373 108.800 -0.246 0.000 2.184 528 G HA2 -0.322 3.640 3.960 0.004 0.000 0.264 528 G HA3 -0.322 3.640 3.960 0.004 0.000 0.264 528 G C 0.165 175.026 174.900 -0.066 0.000 0.975 528 G CA 0.502 45.519 45.100 -0.138 0.000 0.642 528 G HN 0.565 nan 8.290 nan 0.000 0.536 529 N N 1.277 119.905 118.700 -0.121 0.000 2.399 529 N HA 0.273 5.016 4.740 0.004 0.000 0.250 529 N C 0.006 175.457 175.510 -0.098 0.000 1.272 529 N CA -0.191 52.818 53.050 -0.069 0.000 0.928 529 N CB 0.300 38.739 38.487 -0.081 0.000 1.158 529 N HN 0.187 nan 8.380 nan 0.000 0.463 530 D N 1.339 121.704 120.400 -0.057 0.000 2.472 530 D HA 0.084 4.727 4.640 0.004 0.000 0.237 530 D C -1.847 174.252 176.300 -0.335 0.000 1.141 530 D CA -0.387 53.488 54.000 -0.207 0.000 0.875 530 D CB 0.108 40.944 40.800 0.061 0.000 1.192 530 D HN 0.280 nan 8.370 nan 0.000 0.450 531 P HA 0.155 nan 4.420 nan 0.000 0.274 531 P C -0.699 176.384 177.300 -0.362 0.000 1.231 531 P CA -0.250 62.491 63.100 -0.599 0.000 0.790 531 P CB 1.084 32.015 31.700 -1.282 0.000 0.951 532 E N 0.670 120.720 120.200 -0.251 0.000 2.288 532 E HA 0.469 4.822 4.350 0.004 0.000 0.268 532 E C -0.589 175.754 176.600 -0.428 0.000 0.885 532 E CA -0.948 55.265 56.400 -0.312 0.000 0.767 532 E CB 1.665 31.191 29.700 -0.289 0.000 1.220 532 E HN 0.339 nan 8.360 nan 0.000 0.427 533 L N 2.584 123.441 121.223 -0.610 0.000 2.350 533 L HA 0.474 4.816 4.340 0.004 0.000 0.275 533 L C -0.916 175.353 176.870 -1.001 0.000 1.099 533 L CA -0.178 54.333 54.840 -0.549 0.000 0.808 533 L CB 0.259 42.116 42.059 -0.336 0.000 1.149 533 L HN 0.454 nan 8.230 nan 0.000 0.442 534 F N 0.763 120.537 119.950 -0.293 0.000 2.596 534 F HA 0.296 4.825 4.527 0.004 0.000 0.311 534 F C -0.143 175.501 175.800 -0.260 0.000 1.116 534 F CA -0.655 57.062 58.000 -0.471 0.000 0.957 534 F CB 1.746 40.214 39.000 -0.887 0.000 1.250 534 F HN 0.350 nan 8.300 nan 0.000 0.444 535 Q N 3.998 123.783 119.800 -0.026 0.000 2.296 535 Q HA 0.482 4.825 4.340 0.004 0.000 0.257 535 Q C -0.536 175.619 176.000 0.259 0.000 0.942 535 Q CA -0.514 55.353 55.803 0.107 0.000 0.939 535 Q CB 0.909 29.724 28.738 0.128 0.000 1.198 535 Q HN 0.693 nan 8.270 nan 0.000 0.429 536 I N 6.861 127.605 120.570 0.290 0.000 2.683 536 I HA 0.009 4.181 4.170 0.004 0.000 0.286 536 I C -1.899 174.347 176.117 0.214 0.000 1.175 536 I CA -1.596 59.885 61.300 0.301 0.000 1.429 536 I CB 0.224 38.307 38.000 0.139 0.000 1.371 536 I HN 0.474 nan 8.210 nan 0.000 0.569 537 P HA 0.005 nan 4.420 nan 0.000 0.261 537 P C -2.046 175.316 177.300 0.103 0.000 1.183 537 P CA -0.736 62.451 63.100 0.145 0.000 0.761 537 P CB 0.098 31.866 31.700 0.114 0.000 0.785 538 P HA -0.185 nan 4.420 nan 0.000 0.218 538 P C 1.362 178.704 177.300 0.069 0.000 1.149 538 P CA 1.225 64.379 63.100 0.089 0.000 0.817 538 P CB -0.180 31.576 31.700 0.094 0.000 0.785 539 E N -0.395 119.842 120.200 0.060 0.000 2.338 539 E HA -0.138 4.215 4.350 0.004 0.000 0.197 539 E C 1.318 177.940 176.600 0.037 0.000 1.007 539 E CA 1.041 57.468 56.400 0.045 0.000 0.849 539 E CB -0.904 28.819 29.700 0.039 0.000 0.774 539 E HN 0.208 nan 8.360 nan 0.000 0.506 540 L N 0.975 122.222 121.223 0.040 0.000 2.509 540 L HA 0.091 4.433 4.340 0.004 0.000 0.222 540 L C 0.627 177.517 176.870 0.034 0.000 1.123 540 L CA 0.374 55.232 54.840 0.030 0.000 0.856 540 L CB 0.354 42.424 42.059 0.018 0.000 0.985 540 L HN -0.102 nan 8.230 nan 0.000 0.456 541 V N 1.624 121.563 119.914 0.041 0.000 2.320 541 V HA 0.195 4.318 4.120 0.004 0.000 0.265 541 V C -0.013 176.115 176.094 0.057 0.000 1.048 541 V CA -0.800 61.525 62.300 0.042 0.000 0.865 541 V CB 1.110 32.956 31.823 0.038 0.000 1.043 541 V HN -0.016 nan 8.190 nan 0.000 0.474 542 L N 5.857 127.116 121.223 0.060 0.000 2.319 542 L HA 0.465 4.807 4.340 0.004 0.000 0.280 542 L C 0.139 177.048 176.870 0.064 0.000 1.099 542 L CA 0.712 55.578 54.840 0.044 0.000 0.828 542 L CB 0.431 42.507 42.059 0.029 0.000 1.150 542 L HN 0.661 nan 8.230 nan 0.000 0.442 543 E N 3.319 123.539 120.200 0.033 0.000 2.312 543 E HA 0.626 4.979 4.350 0.004 0.000 0.267 543 E C -1.486 175.074 176.600 -0.066 0.000 0.894 543 E CA -1.001 55.422 56.400 0.039 0.000 0.773 543 E CB 2.549 32.306 29.700 0.096 0.000 1.241 543 E HN 0.366 nan 8.360 nan 0.000 0.432 544 V N 2.889 122.741 119.914 -0.104 0.000 2.443 544 V HA 0.309 4.432 4.120 0.004 0.000 0.293 544 V C -2.443 173.630 176.094 -0.035 0.000 1.021 544 V CA -2.093 60.097 62.300 -0.183 0.000 0.848 544 V CB 1.406 32.900 31.823 -0.548 0.000 0.998 544 V HN 0.539 nan 8.190 nan 0.000 0.424 545 P HA 0.258 nan 4.420 nan 0.000 0.271 545 P C -0.681 176.673 177.300 0.089 0.000 1.220 545 P CA -0.127 62.988 63.100 0.025 0.000 0.768 545 P CB 0.491 32.203 31.700 0.020 0.000 0.848 546 I N 4.582 125.249 120.570 0.161 0.000 2.325 546 I HA 0.331 4.504 4.170 0.004 0.000 0.291 546 I C 1.122 177.434 176.117 0.324 0.000 1.019 546 I CA -0.295 61.163 61.300 0.264 0.000 1.302 546 I CB 0.222 38.461 38.000 0.398 0.000 1.401 546 I HN 0.451 nan 8.210 nan 0.000 0.485 547 R N 5.276 125.926 120.500 0.250 0.000 2.888 547 R HA 0.528 4.871 4.340 0.004 0.000 0.264 547 R C -1.195 175.162 176.300 0.095 0.000 1.045 547 R CA -0.706 55.552 56.100 0.264 0.000 0.962 547 R CB 2.174 32.609 30.300 0.224 0.000 1.210 547 R HN 0.594 nan 8.270 nan 0.000 0.479 548 H N 1.488 120.467 119.070 -0.152 0.000 2.495 548 H HA 0.291 4.849 4.556 0.004 0.000 0.348 548 H C -1.780 173.248 175.328 -0.500 0.000 1.113 548 H CA -2.044 53.729 56.048 -0.459 0.000 1.195 548 H CB 2.544 31.909 29.762 -0.661 0.000 1.521 548 H HN 0.325 nan 8.280 nan 0.000 0.509 549 P HA -0.086 nan 4.420 nan 0.000 0.222 549 P C 0.477 177.459 177.300 -0.530 0.000 1.147 549 P CA 1.238 63.621 63.100 -1.195 0.000 0.790 549 P CB 0.717 31.532 31.700 -1.474 0.000 0.780 550 K N -2.193 117.994 120.400 -0.355 0.000 2.403 550 K HA 0.153 4.476 4.320 0.004 0.000 0.199 550 K C 0.170 176.755 176.600 -0.024 0.000 1.199 550 K CA 0.088 56.256 56.287 -0.198 0.000 0.924 550 K CB 0.329 32.633 32.500 -0.326 0.000 1.137 550 K HN -0.005 nan 8.250 nan 0.000 0.510 551 F N 2.420 122.320 119.950 -0.083 0.000 2.335 551 F HA 0.108 4.637 4.527 0.004 0.000 0.365 551 F C 1.122 176.600 175.800 -0.537 0.000 1.122 551 F CA -1.864 55.784 58.000 -0.586 0.000 1.151 551 F CB 0.605 38.830 39.000 -1.291 0.000 1.282 551 F HN 0.098 nan 8.300 nan 0.000 0.513 552 D N 3.743 124.071 120.400 -0.120 0.000 2.219 552 D HA -0.194 4.448 4.640 0.004 0.000 0.205 552 D C 1.874 178.201 176.300 0.044 0.000 0.970 552 D CA 1.198 55.197 54.000 -0.002 0.000 0.851 552 D CB -0.111 40.738 40.800 0.081 0.000 0.943 552 D HN 0.619 nan 8.370 nan 0.000 0.488 553 W N -0.654 120.749 121.300 0.173 0.000 2.825 553 W HA 0.025 4.688 4.660 0.004 0.000 0.243 553 W C 1.038 177.635 176.519 0.130 0.000 1.293 553 W CA -0.581 56.828 57.345 0.107 0.000 1.403 553 W CB -1.105 28.374 29.460 0.032 0.000 1.134 553 W HN -0.063 nan 8.180 nan 0.000 0.666 554 F N 3.822 123.634 119.950 -0.230 0.000 2.171 554 F HA -0.210 4.320 4.527 0.004 0.000 0.300 554 F C 2.692 178.548 175.800 0.092 0.000 1.090 554 F CA 2.939 60.876 58.000 -0.106 0.000 1.293 554 F CB -0.209 38.634 39.000 -0.261 0.000 1.013 554 F HN -0.139 nan 8.300 nan 0.000 0.486 555 K N -0.543 120.017 120.400 0.266 0.000 2.152 555 K HA -0.188 4.135 4.320 0.004 0.000 0.206 555 K C 1.257 177.934 176.600 0.129 0.000 1.048 555 K CA 1.923 58.330 56.287 0.201 0.000 0.933 555 K CB -0.633 31.965 32.500 0.162 0.000 0.721 555 K HN 0.217 nan 8.250 nan 0.000 0.447 556 D N 1.349 121.830 120.400 0.135 0.000 2.347 556 D HA -0.031 4.612 4.640 0.004 0.000 0.215 556 D C 1.866 178.203 176.300 0.061 0.000 0.976 556 D CA 0.588 54.651 54.000 0.105 0.000 0.884 556 D CB 0.011 40.888 40.800 0.127 0.000 0.915 556 D HN 0.274 nan 8.370 nan 0.000 0.526 557 L N 0.241 121.471 121.223 0.011 0.000 2.349 557 L HA -0.071 4.271 4.340 0.004 0.000 0.220 557 L C 1.658 178.529 176.870 0.002 0.000 1.130 557 L CA 0.910 55.714 54.840 -0.061 0.000 0.791 557 L CB -0.599 41.297 42.059 -0.271 0.000 0.918 557 L HN 0.119 nan 8.230 nan 0.000 0.444 558 G N 0.345 109.171 108.800 0.044 0.000 2.160 558 G HA2 -0.276 3.687 3.960 0.004 0.000 0.244 558 G HA3 -0.276 3.687 3.960 0.004 0.000 0.244 558 G C 0.084 175.063 174.900 0.132 0.000 1.022 558 G CA -0.131 45.030 45.100 0.102 0.000 0.741 558 G HN 0.243 nan 8.290 nan 0.000 0.508 559 L N -0.120 121.127 121.223 0.040 0.000 2.350 559 L HA 0.697 5.040 4.340 0.004 0.000 0.275 559 L C 0.710 177.492 176.870 -0.148 0.000 1.099 559 L CA -0.334 54.470 54.840 -0.060 0.000 0.808 559 L CB 1.330 43.316 42.059 -0.122 0.000 1.149 559 L HN 0.478 nan 8.230 nan 0.000 0.442 560 K N 1.552 121.658 120.400 -0.489 0.000 2.533 560 K HA 0.538 4.860 4.320 0.004 0.000 0.272 560 K C -1.859 174.720 176.600 -0.036 0.000 0.985 560 K CA -1.032 55.111 56.287 -0.240 0.000 0.876 560 K CB 2.472 34.788 32.500 -0.306 0.000 1.452 560 K HN 0.559 nan 8.250 nan 0.000 0.439 561 W N 1.991 123.276 121.300 -0.025 0.000 3.062 561 W HA 0.368 5.031 4.660 0.004 0.000 0.336 561 W C -1.213 175.406 176.519 0.167 0.000 1.224 561 W CA -0.889 56.516 57.345 0.100 0.000 1.159 561 W CB 1.753 31.165 29.460 -0.080 0.000 1.454 561 W HN 0.716 nan 8.180 nan 0.000 0.569 562 Y N 0.135 120.381 120.300 -0.089 0.000 2.316 562 Y HA 0.575 5.127 4.550 0.004 0.000 0.324 562 Y C 0.971 177.104 175.900 0.389 0.000 1.267 562 Y CA -0.032 58.088 58.100 0.034 0.000 1.311 562 Y CB 0.290 38.632 38.460 -0.196 0.000 1.267 562 Y HN 0.429 nan 8.280 nan 0.000 0.516 563 G N 1.026 110.076 108.800 0.418 0.000 2.603 563 G HA2 0.021 3.983 3.960 0.004 0.000 0.214 563 G HA3 0.021 3.983 3.960 0.004 0.000 0.214 563 G C -0.343 174.908 174.900 0.584 0.000 1.140 563 G CA 0.021 45.418 45.100 0.494 0.000 0.800 563 G HN 0.530 nan 8.290 nan 0.000 0.533 564 L N 2.620 124.143 121.223 0.500 0.000 2.277 564 L HA 0.484 4.826 4.340 0.004 0.000 0.284 564 L C -2.357 174.667 176.870 0.258 0.000 1.028 564 L CA -2.633 52.392 54.840 0.308 0.000 0.835 564 L CB 1.671 43.847 42.059 0.195 0.000 1.215 564 L HN -0.181 nan 8.230 nan 0.000 0.425 565 P HA 0.342 nan 4.420 nan 0.000 0.287 565 P C -1.365 175.840 177.300 -0.157 0.000 1.307 565 P CA -0.313 62.657 63.100 -0.216 0.000 0.777 565 P CB 1.416 32.598 31.700 -0.864 0.000 0.883 566 A N 4.405 127.134 122.820 -0.153 0.000 2.605 566 A HA 0.390 4.712 4.320 0.004 0.000 0.293 566 A C -0.358 176.986 177.584 -0.400 0.000 1.216 566 A CA -0.633 51.246 52.037 -0.264 0.000 0.742 566 A CB 0.709 19.575 19.000 -0.224 0.000 1.170 566 A HN 0.292 nan 8.150 nan 0.000 0.443 567 V N 2.798 122.315 119.914 -0.662 0.000 2.521 567 V HA 0.230 4.352 4.120 0.004 0.000 0.286 567 V C 1.247 176.895 176.094 -0.743 0.000 1.034 567 V CA 1.223 63.082 62.300 -0.735 0.000 1.045 567 V CB 1.079 32.288 31.823 -1.025 0.000 0.974 567 V HN 1.074 nan 8.190 nan 0.000 0.480 568 S N 1.776 117.232 115.700 -0.406 0.000 2.701 568 S HA 0.070 4.542 4.470 0.004 0.000 0.242 568 S C 0.771 175.289 174.600 -0.137 0.000 1.025 568 S CA -0.054 57.990 58.200 -0.260 0.000 1.016 568 S CB -0.103 62.984 63.200 -0.188 0.000 0.977 568 S HN 0.823 nan 8.310 nan 0.000 0.546 569 N N 0.967 119.587 118.700 -0.134 0.000 2.187 569 N HA 0.308 5.051 4.740 0.004 0.000 0.212 569 N C -0.025 175.489 175.510 0.006 0.000 1.152 569 N CA -0.335 52.677 53.050 -0.063 0.000 0.872 569 N CB -0.246 38.194 38.487 -0.080 0.000 1.025 569 N HN 0.363 nan 8.380 nan 0.000 0.514 570 M N 0.399 120.022 119.600 0.038 0.000 2.371 570 M HA 0.366 4.849 4.480 0.004 0.000 0.301 570 M C -0.455 175.959 176.300 0.190 0.000 1.173 570 M CA -0.870 54.509 55.300 0.132 0.000 1.020 570 M CB 1.896 34.601 32.600 0.175 0.000 1.490 570 M HN 0.035 nan 8.290 nan 0.000 0.485 571 L N 2.229 123.567 121.223 0.192 0.000 2.322 571 L HA 0.544 4.886 4.340 0.004 0.000 0.281 571 L C -1.473 175.528 176.870 0.217 0.000 1.014 571 L CA -1.011 53.936 54.840 0.178 0.000 0.815 571 L CB 1.396 43.509 42.059 0.089 0.000 1.247 571 L HN 0.572 nan 8.230 nan 0.000 0.421 572 L N 4.938 126.299 121.223 0.230 0.000 2.264 572 L HA 0.436 4.779 4.340 0.004 0.000 0.289 572 L C -0.420 176.488 176.870 0.063 0.000 1.044 572 L CA 0.248 55.126 54.840 0.062 0.000 0.807 572 L CB 1.273 43.379 42.059 0.079 0.000 1.192 572 L HN 0.699 nan 8.230 nan 0.000 0.425 573 E N 5.912 126.065 120.200 -0.078 0.000 2.134 573 E HA 0.493 4.845 4.350 0.004 0.000 0.278 573 E C -1.418 175.109 176.600 -0.122 0.000 0.959 573 E CA -0.487 55.874 56.400 -0.064 0.000 0.783 573 E CB 0.931 30.587 29.700 -0.073 0.000 1.095 573 E HN 0.733 nan 8.360 nan 0.000 0.399 574 I N 3.657 124.159 120.570 -0.114 0.000 2.468 574 I HA 0.290 4.463 4.170 0.004 0.000 0.285 574 I C 0.672 176.552 176.117 -0.395 0.000 1.039 574 I CA -0.671 60.433 61.300 -0.326 0.000 1.074 574 I CB 1.971 39.758 38.000 -0.354 0.000 1.228 574 I HN 0.881 nan 8.210 nan 0.000 0.436 575 G N 4.215 112.770 108.800 -0.407 0.000 2.341 575 G HA2 -0.138 3.824 3.960 0.004 0.000 0.292 575 G HA3 -0.138 3.824 3.960 0.004 0.000 0.292 575 G C 1.032 175.972 174.900 0.066 0.000 1.021 575 G CA 0.792 45.848 45.100 -0.073 0.000 0.905 575 G HN 1.555 nan 8.290 nan 0.000 0.508 576 G N -2.108 106.687 108.800 -0.008 0.000 2.199 576 G HA2 -0.235 3.727 3.960 0.004 0.000 0.254 576 G HA3 -0.235 3.727 3.960 0.004 0.000 0.254 576 G C 0.498 175.362 174.900 -0.060 0.000 0.982 576 G CA 0.516 45.620 45.100 0.007 0.000 0.632 576 G HN 1.311 nan 8.290 nan 0.000 0.529 577 L N 0.741 121.874 121.223 -0.151 0.000 2.375 577 L HA 0.570 4.913 4.340 0.004 0.000 0.271 577 L C 0.342 176.999 176.870 -0.354 0.000 1.107 577 L CA -0.429 54.212 54.840 -0.333 0.000 0.806 577 L CB 1.016 42.758 42.059 -0.529 0.000 1.146 577 L HN 0.155 nan 8.230 nan 0.000 0.447 578 E N 2.695 122.626 120.200 -0.447 0.000 2.155 578 E HA 0.325 4.678 4.350 0.004 0.000 0.264 578 E C -1.451 174.894 176.600 -0.425 0.000 0.886 578 E CA -0.356 55.865 56.400 -0.299 0.000 0.752 578 E CB 1.390 30.998 29.700 -0.153 0.000 1.133 578 E HN 0.284 nan 8.360 nan 0.000 0.414 579 F N 2.026 121.955 119.950 -0.035 0.000 2.303 579 F HA 0.081 4.611 4.527 0.004 0.000 0.368 579 F C 1.554 177.391 175.800 0.062 0.000 1.105 579 F CA -0.427 57.575 58.000 0.003 0.000 1.153 579 F CB 1.030 40.016 39.000 -0.023 0.000 1.362 579 F HN 0.411 nan 8.300 nan 0.000 0.511 580 S N 1.314 117.121 115.700 0.180 0.000 2.522 580 S HA 0.297 4.770 4.470 0.004 0.000 0.227 580 S C 0.749 175.465 174.600 0.193 0.000 0.986 580 S CA 0.183 58.474 58.200 0.153 0.000 0.929 580 S CB 0.104 63.366 63.200 0.103 0.000 0.769 580 S HN 0.481 nan 8.310 nan 0.000 0.529 581 A N 1.004 123.990 122.820 0.277 0.000 2.363 581 A HA 0.597 4.919 4.320 0.004 0.000 0.296 581 A C -0.086 177.732 177.584 0.391 0.000 1.237 581 A CA -0.656 51.570 52.037 0.314 0.000 0.773 581 A CB 0.296 19.488 19.000 0.320 0.000 1.153 581 A HN 0.999 nan 8.150 nan 0.000 0.473 582 C N 0.668 120.146 119.300 0.297 0.000 3.236 582 C HA 0.451 4.913 4.460 0.004 0.000 0.208 582 C C -2.793 172.330 174.990 0.221 0.000 1.879 582 C CA -1.831 57.343 59.018 0.259 0.000 1.262 582 C CB -0.350 27.577 27.740 0.312 0.000 2.186 582 C HN 0.555 nan 8.230 nan 0.000 0.552 583 P HA 0.231 nan 4.420 nan 0.000 0.262 583 P C -0.537 176.753 177.300 -0.017 0.000 1.182 583 P CA 1.126 64.166 63.100 -0.099 0.000 0.761 583 P CB 0.278 31.904 31.700 -0.123 0.000 0.795 584 F N 0.028 119.893 119.950 -0.141 0.000 2.603 584 F HA 0.792 5.321 4.527 0.004 0.000 0.317 584 F C -0.473 175.231 175.800 -0.160 0.000 1.066 584 F CA -1.259 56.669 58.000 -0.120 0.000 0.941 584 F CB 1.569 40.371 39.000 -0.329 0.000 1.291 584 F HN 0.369 nan 8.300 nan 0.000 0.472 585 S N 0.008 115.794 115.700 0.143 0.000 2.564 585 S HA 0.955 5.427 4.470 0.004 0.000 0.274 585 S C -0.715 173.839 174.600 -0.076 0.000 1.124 585 S CA -0.197 58.019 58.200 0.026 0.000 0.869 585 S CB 1.502 64.798 63.200 0.160 0.000 1.105 585 S HN 1.445 nan 8.310 nan 0.000 0.472 586 G N -0.085 108.629 108.800 -0.143 0.000 3.310 586 G HA2 0.761 4.724 3.960 0.004 0.000 0.174 586 G HA3 0.761 4.724 3.960 0.004 0.000 0.174 586 G C -1.551 173.344 174.900 -0.009 0.000 1.097 586 G CA -0.394 44.550 45.100 -0.260 0.000 0.795 586 G HN 1.106 nan 8.290 nan 0.000 0.670 587 W N -1.750 119.550 121.300 0.001 0.000 3.047 587 W HA 0.802 5.464 4.660 0.004 0.000 0.341 587 W C -1.582 174.934 176.519 -0.004 0.000 1.225 587 W CA -2.121 55.239 57.345 0.025 0.000 1.150 587 W CB 0.532 30.056 29.460 0.107 0.000 1.470 587 W HN 0.449 nan 8.180 nan 0.000 0.578 588 Y N 2.315 122.828 120.300 0.354 0.000 2.304 588 Y HA 0.305 4.857 4.550 0.004 0.000 0.327 588 Y C 0.917 176.894 175.900 0.128 0.000 1.209 588 Y CA -0.745 57.432 58.100 0.129 0.000 1.299 588 Y CB 1.372 39.809 38.460 -0.038 0.000 1.249 588 Y HN 0.347 nan 8.280 nan 0.000 0.519 589 M N 2.512 122.270 119.600 0.263 0.000 2.188 589 M HA 0.271 4.753 4.480 0.004 0.000 0.357 589 M C 1.178 177.482 176.300 0.007 0.000 1.204 589 M CA 0.107 55.489 55.300 0.137 0.000 1.095 589 M CB 1.106 33.765 32.600 0.098 0.000 1.604 589 M HN 0.928 nan 8.290 nan 0.000 0.464 590 G N 1.344 110.102 108.800 -0.069 0.000 2.469 590 G HA2 -0.276 3.686 3.960 0.004 0.000 0.219 590 G HA3 -0.276 3.686 3.960 0.004 0.000 0.219 590 G C 1.179 175.929 174.900 -0.251 0.000 1.150 590 G CA 1.622 46.592 45.100 -0.218 0.000 0.763 590 G HN 0.875 nan 8.290 nan 0.000 0.561 591 T N -0.762 113.692 114.554 -0.166 0.000 2.881 591 T HA -0.031 4.321 4.350 0.004 0.000 0.270 591 T C 1.923 176.477 174.700 -0.242 0.000 1.068 591 T CA 1.569 63.534 62.100 -0.225 0.000 1.131 591 T CB -0.273 68.434 68.868 -0.267 0.000 0.871 591 T HN 0.527 nan 8.240 nan 0.000 0.479 592 E N 1.012 121.092 120.200 -0.200 0.000 2.085 592 E HA -0.073 4.279 4.350 0.004 0.000 0.194 592 E C 2.056 178.403 176.600 -0.421 0.000 0.994 592 E CA 1.501 57.794 56.400 -0.178 0.000 0.801 592 E CB -0.356 29.380 29.700 0.060 0.000 0.743 592 E HN 0.608 nan 8.360 nan 0.000 0.453 593 I N 0.180 120.318 120.570 -0.719 0.000 2.296 593 I HA -0.052 4.121 4.170 0.004 0.000 0.242 593 I C 2.579 178.135 176.117 -0.936 0.000 1.087 593 I CA 0.966 61.548 61.300 -1.196 0.000 1.393 593 I CB -0.424 36.671 38.000 -1.508 0.000 1.093 593 I HN 0.094 nan 8.210 nan 0.000 0.421 594 G N 0.539 109.003 108.800 -0.561 0.000 2.394 594 G HA2 -0.103 3.860 3.960 0.004 0.000 0.215 594 G HA3 -0.103 3.860 3.960 0.004 0.000 0.215 594 G C 1.628 176.459 174.900 -0.116 0.000 1.165 594 G CA 0.848 45.804 45.100 -0.240 0.000 0.784 594 G HN 0.201 nan 8.290 nan 0.000 0.535 595 V N 0.429 120.237 119.914 -0.178 0.000 2.341 595 V HA 0.040 4.162 4.120 0.004 0.000 0.240 595 V C 2.849 178.880 176.094 -0.105 0.000 1.035 595 V CA 1.150 63.376 62.300 -0.123 0.000 1.033 595 V CB -0.314 31.411 31.823 -0.164 0.000 0.678 595 V HN 0.130 nan 8.190 nan 0.000 0.464 596 R N 0.528 120.935 120.500 -0.156 0.000 2.052 596 R HA -0.018 4.324 4.340 0.004 0.000 0.224 596 R C 1.983 178.242 176.300 -0.068 0.000 1.149 596 R CA 1.409 57.445 56.100 -0.105 0.000 0.962 596 R CB -1.125 29.110 30.300 -0.108 0.000 0.856 596 R HN 0.467 nan 8.270 nan 0.000 0.433 597 D N 0.167 120.445 120.400 -0.204 0.000 2.144 597 D HA -0.143 4.499 4.640 0.004 0.000 0.199 597 D C 1.985 178.339 176.300 0.089 0.000 0.984 597 D CA 1.284 55.180 54.000 -0.174 0.000 0.834 597 D CB -0.200 40.120 40.800 -0.800 0.000 0.955 597 D HN 0.373 nan 8.370 nan 0.000 0.465 598 Y N -0.583 119.655 120.300 -0.104 0.000 2.436 598 Y HA 0.003 4.555 4.550 0.004 0.000 0.288 598 Y C 2.242 178.200 175.900 0.096 0.000 1.112 598 Y CA 0.135 58.252 58.100 0.027 0.000 1.220 598 Y CB 0.439 38.881 38.460 -0.030 0.000 1.073 598 Y HN 0.017 nan 8.280 nan 0.000 0.552 599 C N -0.973 118.447 119.300 0.199 0.000 3.188 599 C HA 0.154 4.616 4.460 0.004 0.000 0.315 599 C C 0.210 175.249 174.990 0.082 0.000 1.285 599 C CA -0.724 58.372 59.018 0.131 0.000 1.729 599 C CB -0.618 27.174 27.740 0.086 0.000 2.257 599 C HN 0.239 nan 8.230 nan 0.000 0.645 600 D N 1.817 122.258 120.400 0.067 0.000 2.571 600 D HA -0.034 4.609 4.640 0.004 0.000 0.231 600 D C 0.834 177.176 176.300 0.070 0.000 1.133 600 D CA 0.643 54.672 54.000 0.048 0.000 0.862 600 D CB 0.275 41.103 40.800 0.046 0.000 1.179 600 D HN 0.411 nan 8.370 nan 0.000 0.474 601 N N 0.163 118.892 118.700 0.048 0.000 2.205 601 N HA -0.138 4.604 4.740 0.004 0.000 0.186 601 N C 0.922 176.463 175.510 0.052 0.000 1.015 601 N CA 0.721 53.802 53.050 0.053 0.000 0.862 601 N CB 0.138 38.648 38.487 0.038 0.000 0.986 601 N HN 0.140 nan 8.380 nan 0.000 0.429 602 S N -0.284 115.446 115.700 0.048 0.000 2.575 602 S HA 0.199 4.672 4.470 0.004 0.000 0.215 602 S C 0.802 175.434 174.600 0.053 0.000 0.966 602 S CA 0.040 58.267 58.200 0.044 0.000 0.911 602 S CB 0.326 63.550 63.200 0.039 0.000 0.780 602 S HN 0.204 nan 8.310 nan 0.000 0.514 603 R N -0.118 120.432 120.500 0.083 0.000 2.647 603 R HA 0.371 4.713 4.340 0.004 0.000 0.124 603 R C 0.817 177.179 176.300 0.103 0.000 1.294 603 R CA -0.480 55.693 56.100 0.121 0.000 1.060 603 R CB -0.977 29.454 30.300 0.218 0.000 1.282 603 R HN 0.168 nan 8.270 nan 0.000 0.430 604 Y N 1.534 121.959 120.300 0.210 0.000 2.421 604 Y HA -0.044 4.508 4.550 0.004 0.000 0.292 604 Y C 0.759 176.735 175.900 0.127 0.000 1.136 604 Y CA 1.344 59.560 58.100 0.195 0.000 1.255 604 Y CB -0.195 38.449 38.460 0.307 0.000 0.991 604 Y HN 0.560 nan 8.280 nan 0.000 0.552 605 N N 0.817 119.668 118.700 0.251 0.000 2.727 605 N HA -0.215 4.528 4.740 0.004 0.000 0.251 605 N C 0.425 176.026 175.510 0.152 0.000 1.040 605 N CA 0.362 53.509 53.050 0.163 0.000 0.712 605 N CB -1.065 37.488 38.487 0.110 0.000 0.912 605 N HN 0.612 nan 8.380 nan 0.000 0.545 606 I N -2.806 117.860 120.570 0.160 0.000 3.793 606 I HA 0.057 4.229 4.170 0.004 0.000 0.315 606 I C 1.825 178.019 176.117 0.130 0.000 1.275 606 I CA -0.342 61.023 61.300 0.108 0.000 1.214 606 I CB -0.056 37.961 38.000 0.028 0.000 1.018 606 I HN 0.190 nan 8.210 nan 0.000 0.439 607 L N 1.146 122.471 121.223 0.169 0.000 1.990 607 L HA -0.201 4.141 4.340 0.004 0.000 0.213 607 L C 2.760 179.820 176.870 0.317 0.000 1.072 607 L CA 1.824 56.802 54.840 0.230 0.000 0.755 607 L CB -0.581 41.592 42.059 0.189 0.000 0.889 607 L HN 0.366 nan 8.230 nan 0.000 0.432 608 E N -0.311 120.062 120.200 0.287 0.000 2.033 608 E HA -0.309 4.043 4.350 0.004 0.000 0.199 608 E C 2.097 178.717 176.600 0.033 0.000 1.011 608 E CA 1.661 58.160 56.400 0.164 0.000 0.815 608 E CB -0.159 29.593 29.700 0.088 0.000 0.755 608 E HN 0.456 nan 8.360 nan 0.000 0.451 609 E N 0.476 120.689 120.200 0.023 0.000 2.085 609 E HA -0.177 4.175 4.350 0.004 0.000 0.194 609 E C 2.200 178.763 176.600 -0.061 0.000 0.994 609 E CA 1.122 57.497 56.400 -0.042 0.000 0.801 609 E CB 0.171 29.850 29.700 -0.035 0.000 0.743 609 E HN 0.045 nan 8.360 nan 0.000 0.453 610 V N 1.114 121.047 119.914 0.032 0.000 2.343 610 V HA -0.254 3.868 4.120 0.004 0.000 0.247 610 V C 2.467 178.602 176.094 0.068 0.000 1.051 610 V CA 1.769 64.135 62.300 0.109 0.000 1.036 610 V CB -0.777 31.202 31.823 0.260 0.000 0.654 610 V HN 0.382 nan 8.190 nan 0.000 0.451 611 A N -0.356 122.531 122.820 0.112 0.000 1.933 611 A HA -0.226 4.097 4.320 0.004 0.000 0.218 611 A C 2.300 179.815 177.584 -0.115 0.000 1.175 611 A CA 1.841 53.932 52.037 0.089 0.000 0.628 611 A CB -0.397 18.746 19.000 0.238 0.000 0.814 611 A HN 0.544 nan 8.150 nan 0.000 0.444 612 K N -0.030 120.257 120.400 -0.188 0.000 2.002 612 K HA -0.129 4.193 4.320 0.004 0.000 0.209 612 K C 1.926 178.317 176.600 -0.348 0.000 1.048 612 K CA 1.559 57.692 56.287 -0.257 0.000 0.930 612 K CB -0.235 32.126 32.500 -0.233 0.000 0.714 612 K HN 0.424 nan 8.250 nan 0.000 0.438 613 K N 0.432 120.535 120.400 -0.496 0.000 2.209 613 K HA -0.052 4.270 4.320 0.004 0.000 0.204 613 K C 1.890 177.911 176.600 -0.965 0.000 1.048 613 K CA 1.080 56.803 56.287 -0.941 0.000 0.940 613 K CB -0.076 31.502 32.500 -1.537 0.000 0.729 613 K HN 0.203 nan 8.250 nan 0.000 0.451 614 M N 0.545 119.838 119.600 -0.511 0.000 2.618 614 M HA -0.038 4.444 4.480 0.004 0.000 0.240 614 M C -0.206 175.975 176.300 -0.199 0.000 1.123 614 M CA 0.391 55.531 55.300 -0.268 0.000 1.060 614 M CB -0.116 32.451 32.600 -0.056 0.000 1.535 614 M HN 0.037 nan 8.290 nan 0.000 0.507 615 D N 1.484 121.747 120.400 -0.229 0.000 2.723 615 D HA -0.157 4.485 4.640 0.004 0.000 0.236 615 D C -0.790 175.444 176.300 -0.110 0.000 1.138 615 D CA 0.442 54.339 54.000 -0.171 0.000 0.676 615 D CB -1.006 39.704 40.800 -0.150 0.000 1.069 615 D HN 0.308 nan 8.370 nan 0.000 0.430 616 L N 0.131 121.297 121.223 -0.094 0.000 2.436 616 L HA 0.212 4.554 4.340 0.004 0.000 0.265 616 L C 1.057 177.869 176.870 -0.096 0.000 1.168 616 L CA -0.438 54.384 54.840 -0.031 0.000 0.815 616 L CB 0.451 42.559 42.059 0.082 0.000 1.109 616 L HN 0.077 nan 8.230 nan 0.000 0.462 617 D N 2.804 123.182 120.400 -0.035 0.000 2.348 617 D HA 0.071 4.714 4.640 0.004 0.000 0.259 617 D C 0.391 176.607 176.300 -0.140 0.000 1.296 617 D CA 0.360 54.322 54.000 -0.064 0.000 0.931 617 D CB 0.796 41.600 40.800 0.006 0.000 1.067 617 D HN 0.371 nan 8.370 nan 0.000 0.503 618 M N 2.857 122.241 119.600 -0.361 0.000 2.383 618 M HA 0.158 4.640 4.480 0.004 0.000 0.247 618 M C 1.672 177.778 176.300 -0.322 0.000 1.117 618 M CA -0.164 54.681 55.300 -0.759 0.000 0.995 618 M CB 0.534 32.502 32.600 -1.053 0.000 1.480 618 M HN 0.194 nan 8.290 nan 0.000 0.485 619 R N 1.709 122.132 120.500 -0.129 0.000 2.115 619 R HA -0.028 4.314 4.340 0.004 0.000 0.230 619 R C 0.137 176.466 176.300 0.049 0.000 1.111 619 R CA 0.920 56.998 56.100 -0.038 0.000 0.976 619 R CB -0.015 30.267 30.300 -0.030 0.000 0.870 619 R HN 0.335 nan 8.270 nan 0.000 0.445 620 K N -0.522 119.947 120.400 0.115 0.000 2.468 620 K HA 0.231 4.554 4.320 0.004 0.000 0.252 620 K C 0.390 177.149 176.600 0.265 0.000 0.932 620 K CA -0.399 55.981 56.287 0.155 0.000 0.794 620 K CB 1.909 34.467 32.500 0.096 0.000 1.241 620 K HN -0.152 nan 8.250 nan 0.000 0.428 621 T N -1.607 113.077 114.554 0.216 0.000 2.778 621 T HA -0.239 4.113 4.350 0.004 0.000 0.269 621 T C 1.789 176.523 174.700 0.057 0.000 1.050 621 T CA 1.898 64.073 62.100 0.124 0.000 1.137 621 T CB -0.511 68.378 68.868 0.035 0.000 0.860 621 T HN 0.658 nan 8.240 nan 0.000 0.468 622 S N 1.778 117.523 115.700 0.076 0.000 2.555 622 S HA -0.025 4.447 4.470 0.004 0.000 0.230 622 S C 2.129 176.770 174.600 0.068 0.000 0.978 622 S CA 0.720 58.950 58.200 0.050 0.000 0.934 622 S CB -0.787 62.439 63.200 0.043 0.000 0.766 622 S HN 0.789 nan 8.310 nan 0.000 0.533 623 S N 2.068 117.842 115.700 0.124 0.000 2.507 623 S HA 0.125 4.598 4.470 0.004 0.000 0.235 623 S C 1.020 175.695 174.600 0.125 0.000 0.988 623 S CA 0.420 58.704 58.200 0.141 0.000 0.944 623 S CB -1.099 62.227 63.200 0.210 0.000 0.762 623 S HN 0.671 nan 8.310 nan 0.000 0.526 624 L N 0.572 121.830 121.223 0.059 0.000 3.737 624 L HA -0.179 4.163 4.340 0.004 0.000 0.418 624 L C 1.629 178.497 176.870 -0.004 0.000 1.216 624 L CA 0.757 55.576 54.840 -0.035 0.000 0.915 624 L CB -2.582 39.470 42.059 -0.011 0.000 1.834 624 L HN 0.756 nan 8.230 nan 0.000 0.943 625 W N -0.011 121.304 121.300 0.025 0.000 2.374 625 W HA -0.127 4.535 4.660 0.004 0.000 0.288 625 W C 1.706 178.249 176.519 0.039 0.000 1.218 625 W CA 1.200 58.562 57.345 0.029 0.000 1.245 625 W CB -0.620 28.849 29.460 0.015 0.000 1.126 625 W HN 0.281 nan 8.180 nan 0.000 0.545 626 K N 1.081 121.028 120.400 -0.754 0.000 2.057 626 K HA -0.145 4.178 4.320 0.004 0.000 0.206 626 K C 1.519 177.994 176.600 -0.210 0.000 1.050 626 K CA 2.264 58.169 56.287 -0.637 0.000 0.935 626 K CB -0.323 31.637 32.500 -0.900 0.000 0.715 626 K HN 0.040 nan 8.250 nan 0.000 0.439 627 D N 0.769 121.061 120.400 -0.179 0.000 2.117 627 D HA -0.156 4.486 4.640 0.004 0.000 0.197 627 D C 2.001 178.311 176.300 0.017 0.000 0.987 627 D CA 1.111 55.070 54.000 -0.069 0.000 0.829 627 D CB -0.019 40.744 40.800 -0.062 0.000 0.961 627 D HN 0.217 nan 8.370 nan 0.000 0.460 628 Q N 0.339 120.175 119.800 0.061 0.000 2.020 628 Q HA -0.095 4.247 4.340 0.004 0.000 0.202 628 Q C 2.374 178.478 176.000 0.173 0.000 0.982 628 Q CA 1.378 57.257 55.803 0.127 0.000 0.838 628 Q CB -0.245 28.589 28.738 0.160 0.000 0.899 628 Q HN 0.311 nan 8.270 nan 0.000 0.423 629 A N 1.061 124.001 122.820 0.200 0.000 1.933 629 A HA -0.184 4.138 4.320 0.004 0.000 0.218 629 A C 2.089 179.801 177.584 0.214 0.000 1.175 629 A CA 1.192 53.380 52.037 0.252 0.000 0.628 629 A CB -0.661 18.511 19.000 0.287 0.000 0.814 629 A HN 0.339 nan 8.150 nan 0.000 0.444 630 L N 0.074 121.375 121.223 0.130 0.000 2.012 630 L HA -0.148 4.194 4.340 0.004 0.000 0.210 630 L C 2.390 179.319 176.870 0.098 0.000 1.073 630 L CA 2.142 57.037 54.840 0.092 0.000 0.748 630 L CB -0.586 41.483 42.059 0.015 0.000 0.891 630 L HN 0.165 nan 8.230 nan 0.000 0.431 631 V N -0.237 119.735 119.914 0.097 0.000 2.343 631 V HA -0.225 3.897 4.120 0.004 0.000 0.247 631 V C 2.653 178.823 176.094 0.126 0.000 1.051 631 V CA 1.742 64.100 62.300 0.097 0.000 1.036 631 V CB -0.769 31.112 31.823 0.096 0.000 0.654 631 V HN 0.451 nan 8.190 nan 0.000 0.451 632 E N 0.097 120.412 120.200 0.192 0.000 2.085 632 E HA -0.184 4.169 4.350 0.004 0.000 0.194 632 E C 2.123 178.834 176.600 0.185 0.000 0.994 632 E CA 1.392 57.940 56.400 0.246 0.000 0.801 632 E CB -0.381 29.542 29.700 0.372 0.000 0.743 632 E HN 0.592 nan 8.360 nan 0.000 0.453 633 I N 1.572 122.284 120.570 0.236 0.000 2.286 633 I HA -0.253 3.920 4.170 0.004 0.000 0.248 633 I C 2.098 178.280 176.117 0.108 0.000 1.115 633 I CA 0.880 62.334 61.300 0.258 0.000 1.392 633 I CB -0.246 37.976 38.000 0.370 0.000 1.065 633 I HN 0.064 nan 8.210 nan 0.000 0.418 634 N N 0.704 119.447 118.700 0.070 0.000 2.270 634 N HA -0.053 4.690 4.740 0.004 0.000 0.181 634 N C 2.011 177.508 175.510 -0.020 0.000 1.016 634 N CA 1.167 54.222 53.050 0.009 0.000 0.870 634 N CB 0.028 38.519 38.487 0.006 0.000 0.979 634 N HN 0.337 nan 8.380 nan 0.000 0.431 635 I N 1.552 122.101 120.570 -0.035 0.000 2.163 635 I HA -0.274 3.898 4.170 0.004 0.000 0.243 635 I C 2.482 178.481 176.117 -0.197 0.000 1.085 635 I CA 1.046 62.268 61.300 -0.129 0.000 1.347 635 I CB -0.285 37.589 38.000 -0.209 0.000 1.044 635 I HN 0.060 nan 8.210 nan 0.000 0.408 636 A N 0.281 122.949 122.820 -0.253 0.000 1.883 636 A HA -0.177 4.146 4.320 0.004 0.000 0.217 636 A C 2.438 179.992 177.584 -0.050 0.000 1.186 636 A CA 1.945 53.802 52.037 -0.300 0.000 0.624 636 A CB -1.055 17.485 19.000 -0.766 0.000 0.822 636 A HN 0.244 nan 8.150 nan 0.000 0.444 637 V N -0.008 119.898 119.914 -0.014 0.000 2.287 637 V HA -0.280 3.842 4.120 0.004 0.000 0.248 637 V C 2.604 178.703 176.094 0.008 0.000 1.053 637 V CA 2.129 64.439 62.300 0.016 0.000 1.027 637 V CB -0.756 30.985 31.823 -0.138 0.000 0.646 637 V HN 0.571 nan 8.190 nan 0.000 0.447 638 L N -1.443 119.759 121.223 -0.035 0.000 2.027 638 L HA -0.206 4.137 4.340 0.004 0.000 0.206 638 L C 2.494 179.409 176.870 0.075 0.000 1.074 638 L CA 2.004 56.838 54.840 -0.009 0.000 0.745 638 L CB -0.754 41.295 42.059 -0.016 0.000 0.898 638 L HN 0.416 nan 8.230 nan 0.000 0.433 639 Y N 0.626 120.881 120.300 -0.076 0.000 2.165 639 Y HA -0.301 4.251 4.550 0.004 0.000 0.286 639 Y C 2.703 178.594 175.900 -0.015 0.000 1.155 639 Y CA 1.790 59.837 58.100 -0.089 0.000 1.164 639 Y CB -0.293 38.045 38.460 -0.204 0.000 0.978 639 Y HN 0.091 nan 8.280 nan 0.000 0.513 640 S N -0.041 115.643 115.700 -0.027 0.000 2.368 640 S HA -0.127 4.346 4.470 0.004 0.000 0.224 640 S C 1.758 176.344 174.600 -0.023 0.000 1.029 640 S CA 1.262 59.417 58.200 -0.075 0.000 0.988 640 S CB -0.698 62.566 63.200 0.107 0.000 0.838 640 S HN 0.409 nan 8.310 nan 0.000 0.462 641 F N 2.143 122.033 119.950 -0.099 0.000 2.102 641 F HA -0.103 4.427 4.527 0.004 0.000 0.298 641 F C 2.676 178.418 175.800 -0.097 0.000 1.105 641 F CA 1.106 59.068 58.000 -0.064 0.000 1.239 641 F CB -0.834 38.156 39.000 -0.017 0.000 0.991 641 F HN 0.208 nan 8.300 nan 0.000 0.474 642 Q N -0.569 119.270 119.800 0.066 0.000 2.084 642 Q HA -0.164 4.178 4.340 0.004 0.000 0.202 642 Q C 2.346 178.276 176.000 -0.115 0.000 0.978 642 Q CA 1.886 57.673 55.803 -0.026 0.000 0.844 642 Q CB -0.427 28.298 28.738 -0.022 0.000 0.898 642 Q HN 0.263 nan 8.270 nan 0.000 0.426 643 S N 1.057 116.612 115.700 -0.241 0.000 2.399 643 S HA -0.129 4.344 4.470 0.004 0.000 0.231 643 S C 0.922 175.409 174.600 -0.187 0.000 1.022 643 S CA 1.298 59.326 58.200 -0.287 0.000 0.983 643 S CB -0.092 62.790 63.200 -0.530 0.000 0.803 643 S HN 0.321 nan 8.310 nan 0.000 0.480 644 D N 0.437 120.735 120.400 -0.171 0.000 2.339 644 D HA 0.165 4.807 4.640 0.004 0.000 0.217 644 D C 0.048 176.278 176.300 -0.117 0.000 1.050 644 D CA 0.100 54.013 54.000 -0.145 0.000 0.856 644 D CB 0.029 40.719 40.800 -0.183 0.000 0.922 644 D HN 0.280 nan 8.370 nan 0.000 0.518 645 K N -0.443 119.901 120.400 -0.094 0.000 3.117 645 K HA -0.131 4.191 4.320 0.004 0.000 0.269 645 K C -0.760 175.802 176.600 -0.063 0.000 1.098 645 K CA 0.116 56.361 56.287 -0.070 0.000 0.785 645 K CB -1.757 30.702 32.500 -0.068 0.000 1.242 645 K HN 0.030 nan 8.250 nan 0.000 0.491 646 V N 1.381 121.264 119.914 -0.052 0.000 2.398 646 V HA 0.130 4.252 4.120 0.004 0.000 0.286 646 V C 0.844 177.010 176.094 0.120 0.000 1.026 646 V CA -0.631 61.662 62.300 -0.012 0.000 0.868 646 V CB 1.775 33.491 31.823 -0.178 0.000 0.982 646 V HN 0.211 nan 8.190 nan 0.000 0.443 647 T N 6.704 121.294 114.554 0.060 0.000 2.871 647 T HA 0.369 4.721 4.350 0.004 0.000 0.296 647 T C -0.235 174.557 174.700 0.154 0.000 0.998 647 T CA 0.877 62.949 62.100 -0.046 0.000 1.162 647 T CB 0.026 68.715 68.868 -0.299 0.000 0.947 647 T HN 0.568 nan 8.240 nan 0.000 0.536 648 I N 2.544 123.155 120.570 0.069 0.000 2.918 648 I HA 0.628 4.800 4.170 0.004 0.000 0.301 648 I C -1.456 174.709 176.117 0.080 0.000 1.312 648 I CA -1.014 60.365 61.300 0.132 0.000 1.007 648 I CB 2.023 40.031 38.000 0.015 0.000 1.281 648 I HN 0.425 nan 8.210 nan 0.000 0.440 649 V N 5.005 125.022 119.914 0.173 0.000 2.604 649 V HA 0.480 4.602 4.120 0.004 0.000 0.305 649 V C -1.070 175.080 176.094 0.093 0.000 1.043 649 V CA -0.276 62.115 62.300 0.153 0.000 0.888 649 V CB 2.211 34.208 31.823 0.289 0.000 0.995 649 V HN 0.881 nan 8.190 nan 0.000 0.429 650 D N 3.613 124.043 120.400 0.050 0.000 2.383 650 D HA 0.215 4.857 4.640 0.004 0.000 0.248 650 D C 1.213 177.507 176.300 -0.010 0.000 1.170 650 D CA 0.041 54.048 54.000 0.012 0.000 0.977 650 D CB 0.479 41.255 40.800 -0.040 0.000 1.120 650 D HN 0.722 nan 8.370 nan 0.000 0.481 651 H N -0.536 118.466 119.070 -0.113 0.000 2.462 651 H HA -0.105 4.453 4.556 0.004 0.000 0.292 651 H C 0.984 176.204 175.328 -0.180 0.000 1.049 651 H CA 1.131 57.077 56.048 -0.171 0.000 1.334 651 H CB -0.506 29.105 29.762 -0.251 0.000 1.404 651 H HN 0.499 nan 8.280 nan 0.000 0.544 652 H N 0.920 119.800 119.070 -0.317 0.000 2.299 652 H HA -0.083 4.475 4.556 0.004 0.000 0.302 652 H C 2.508 177.817 175.328 -0.031 0.000 1.078 652 H CA 1.525 57.482 56.048 -0.151 0.000 1.323 652 H CB -0.216 29.425 29.762 -0.201 0.000 1.381 652 H HN 0.413 nan 8.280 nan 0.000 0.498 653 S N 0.661 116.413 115.700 0.087 0.000 2.368 653 S HA -0.112 4.361 4.470 0.004 0.000 0.225 653 S C 2.433 177.101 174.600 0.114 0.000 1.030 653 S CA 1.201 59.455 58.200 0.090 0.000 0.999 653 S CB -0.314 62.930 63.200 0.073 0.000 0.844 653 S HN 0.451 nan 8.310 nan 0.000 0.459 654 A N 0.896 123.785 122.820 0.114 0.000 1.933 654 A HA -0.062 4.261 4.320 0.004 0.000 0.218 654 A C 2.484 180.168 177.584 0.167 0.000 1.175 654 A CA 2.349 54.474 52.037 0.147 0.000 0.628 654 A CB -1.569 17.511 19.000 0.133 0.000 0.814 654 A HN 0.810 nan 8.150 nan 0.000 0.444 655 T N -2.114 112.524 114.554 0.140 0.000 2.812 655 T HA -0.111 4.241 4.350 0.004 0.000 0.264 655 T C 1.768 176.599 174.700 0.218 0.000 1.042 655 T CA 1.329 63.534 62.100 0.175 0.000 1.140 655 T CB -0.357 68.582 68.868 0.120 0.000 0.870 655 T HN 0.614 nan 8.240 nan 0.000 0.445 656 E N 1.280 121.580 120.200 0.167 0.000 2.058 656 E HA -0.168 4.184 4.350 0.004 0.000 0.194 656 E C 2.336 179.023 176.600 0.145 0.000 0.997 656 E CA 1.486 57.972 56.400 0.143 0.000 0.801 656 E CB -0.316 29.451 29.700 0.111 0.000 0.746 656 E HN 0.512 nan 8.360 nan 0.000 0.450 657 S N 0.010 115.804 115.700 0.157 0.000 2.368 657 S HA -0.157 4.315 4.470 0.004 0.000 0.225 657 S C 1.496 176.214 174.600 0.197 0.000 1.030 657 S CA 1.134 59.427 58.200 0.156 0.000 0.999 657 S CB -0.471 62.822 63.200 0.156 0.000 0.844 657 S HN 0.396 nan 8.310 nan 0.000 0.459 658 F N 2.367 122.384 119.950 0.112 0.000 2.161 658 F HA -0.119 4.410 4.527 0.004 0.000 0.300 658 F C 1.835 177.728 175.800 0.156 0.000 1.089 658 F CA 1.039 59.126 58.000 0.144 0.000 1.282 658 F CB -0.240 38.828 39.000 0.113 0.000 1.010 658 F HN 0.106 nan 8.300 nan 0.000 0.485 659 I N 0.513 121.133 120.570 0.084 0.000 2.226 659 I HA -0.283 3.889 4.170 0.004 0.000 0.245 659 I C 2.229 178.300 176.117 -0.076 0.000 1.100 659 I CA 1.468 62.757 61.300 -0.017 0.000 1.374 659 I CB -1.279 36.774 38.000 0.088 0.000 1.057 659 I HN 0.202 nan 8.210 nan 0.000 0.413 660 K N -0.280 120.117 120.400 -0.005 0.000 2.032 660 K HA -0.262 4.060 4.320 0.004 0.000 0.209 660 K C 2.200 178.790 176.600 -0.018 0.000 1.048 660 K CA 1.751 58.039 56.287 0.001 0.000 0.927 660 K CB -0.472 32.051 32.500 0.039 0.000 0.712 660 K HN 0.317 nan 8.250 nan 0.000 0.441 661 H N 0.963 119.959 119.070 -0.124 0.000 2.319 661 H HA -0.098 4.460 4.556 0.004 0.000 0.299 661 H C 2.033 177.239 175.328 -0.205 0.000 1.092 661 H CA 2.133 58.094 56.048 -0.145 0.000 1.302 661 H CB -0.086 29.584 29.762 -0.154 0.000 1.373 661 H HN 0.099 nan 8.280 nan 0.000 0.497 662 M N -0.002 119.290 119.600 -0.512 0.000 2.132 662 M HA -0.152 4.330 4.480 0.004 0.000 0.263 662 M C 1.929 178.144 176.300 -0.141 0.000 1.065 662 M CA 2.021 57.044 55.300 -0.461 0.000 1.122 662 M CB -0.013 32.281 32.600 -0.510 0.000 1.365 662 M HN 0.435 nan 8.290 nan 0.000 0.411 663 E N 0.085 120.204 120.200 -0.135 0.000 2.077 663 E HA -0.236 4.116 4.350 0.004 0.000 0.193 663 E C 1.704 178.292 176.600 -0.020 0.000 0.989 663 E CA 1.478 57.838 56.400 -0.067 0.000 0.800 663 E CB -0.282 29.376 29.700 -0.070 0.000 0.746 663 E HN 0.538 nan 8.360 nan 0.000 0.452 664 N N 0.928 119.591 118.700 -0.062 0.000 2.069 664 N HA -0.200 4.542 4.740 0.004 0.000 0.191 664 N C 1.655 177.132 175.510 -0.056 0.000 1.031 664 N CA 1.322 54.347 53.050 -0.041 0.000 0.852 664 N CB 0.038 38.513 38.487 -0.021 0.000 1.018 664 N HN 0.088 nan 8.380 nan 0.000 0.423 665 E N -0.503 119.597 120.200 -0.167 0.000 2.058 665 E HA -0.205 4.147 4.350 0.004 0.000 0.194 665 E C 1.957 178.492 176.600 -0.109 0.000 0.997 665 E CA 1.048 57.331 56.400 -0.195 0.000 0.801 665 E CB -0.550 28.913 29.700 -0.395 0.000 0.746 665 E HN 0.562 nan 8.360 nan 0.000 0.450 666 Y N 0.990 121.213 120.300 -0.128 0.000 2.165 666 Y HA -0.205 4.347 4.550 0.004 0.000 0.286 666 Y C 2.685 178.560 175.900 -0.041 0.000 1.155 666 Y CA 1.658 59.721 58.100 -0.062 0.000 1.164 666 Y CB -0.155 38.276 38.460 -0.047 0.000 0.978 666 Y HN -0.041 nan 8.280 nan 0.000 0.513 667 R N -1.354 119.210 120.500 0.108 0.000 2.075 667 R HA -0.112 4.230 4.340 0.004 0.000 0.232 667 R C 2.149 178.463 176.300 0.023 0.000 1.126 667 R CA 1.834 57.968 56.100 0.057 0.000 0.963 667 R CB -0.844 29.477 30.300 0.036 0.000 0.858 667 R HN 0.325 nan 8.270 nan 0.000 0.435 668 C N -1.492 117.810 119.300 0.005 0.000 2.611 668 C HA 0.289 4.751 4.460 0.004 0.000 0.282 668 C C 2.155 177.133 174.990 -0.021 0.000 1.321 668 C CA -0.304 58.714 59.018 0.000 0.000 1.747 668 C CB -0.265 27.486 27.740 0.018 0.000 2.124 668 C HN 0.410 nan 8.230 nan 0.000 0.531 669 R N 0.130 120.596 120.500 -0.056 0.000 2.373 669 R HA 0.247 4.589 4.340 0.004 0.000 0.221 669 R C 1.504 177.732 176.300 -0.120 0.000 0.893 669 R CA 0.863 56.909 56.100 -0.089 0.000 1.049 669 R CB 0.311 30.534 30.300 -0.128 0.000 1.119 669 R HN 0.490 nan 8.270 nan 0.000 0.535 670 G N -0.257 108.471 108.800 -0.121 0.000 2.157 670 G HA2 -0.188 3.775 3.960 0.004 0.000 0.248 670 G HA3 -0.188 3.775 3.960 0.004 0.000 0.248 670 G C 0.112 174.834 174.900 -0.298 0.000 0.979 670 G CA 0.036 45.051 45.100 -0.141 0.000 0.650 670 G HN 0.763 nan 8.290 nan 0.000 0.529 671 G N -2.348 106.153 108.800 -0.497 0.000 2.340 671 G HA2 0.545 4.507 3.960 0.004 0.000 0.298 671 G HA3 0.545 4.507 3.960 0.004 0.000 0.298 671 G C -1.003 173.512 174.900 -0.643 0.000 1.498 671 G CA 0.332 44.910 45.100 -0.871 0.000 0.847 671 G HN 1.723 nan 8.290 nan 0.000 0.594 672 C N 2.603 121.549 119.300 -0.589 0.000 2.781 672 C HA 0.687 5.149 4.460 0.004 0.000 0.348 672 C C -2.478 172.419 174.990 -0.155 0.000 1.051 672 C CA -1.400 57.472 59.018 -0.243 0.000 1.347 672 C CB 0.877 28.527 27.740 -0.150 0.000 1.846 672 C HN 0.640 nan 8.230 nan 0.000 0.473 673 P HA 0.390 nan 4.420 nan 0.000 0.267 673 P C -0.622 176.571 177.300 -0.178 0.000 1.205 673 P CA 0.626 63.337 63.100 -0.647 0.000 0.765 673 P CB 1.035 32.169 31.700 -0.942 0.000 0.828 674 A N 2.449 125.239 122.820 -0.050 0.000 2.488 674 A HA 0.428 4.750 4.320 0.004 0.000 0.298 674 A C -1.159 176.491 177.584 0.111 0.000 1.044 674 A CA -0.529 51.579 52.037 0.117 0.000 0.693 674 A CB 1.330 20.538 19.000 0.347 0.000 1.272 674 A HN 0.433 nan 8.150 nan 0.000 0.402 675 D N 1.900 122.359 120.400 0.099 0.000 2.473 675 D HA 0.151 4.793 4.640 0.004 0.000 0.226 675 D C 0.770 177.226 176.300 0.260 0.000 1.089 675 D CA -0.514 53.581 54.000 0.158 0.000 0.883 675 D CB 0.326 41.174 40.800 0.080 0.000 1.029 675 D HN 0.600 nan 8.370 nan 0.000 0.517 676 W N 3.831 125.183 121.300 0.086 0.000 2.321 676 W HA -0.273 4.390 4.660 0.004 0.000 0.306 676 W C 1.686 178.248 176.519 0.071 0.000 1.217 676 W CA 1.200 58.581 57.345 0.060 0.000 1.257 676 W CB 0.057 29.530 29.460 0.020 0.000 1.145 676 W HN 0.295 nan 8.180 nan 0.000 0.509 677 V N -0.410 119.833 119.914 0.549 0.000 2.453 677 V HA -0.322 3.801 4.120 0.004 0.000 0.252 677 V C 1.493 177.682 176.094 0.157 0.000 1.068 677 V CA 2.141 64.686 62.300 0.409 0.000 1.070 677 V CB -0.879 31.181 31.823 0.395 0.000 0.664 677 V HN 0.334 nan 8.190 nan 0.000 0.461 678 W N -1.656 119.653 121.300 0.014 0.000 2.640 678 W HA 0.247 4.909 4.660 0.004 0.000 0.271 678 W C 2.181 178.615 176.519 -0.141 0.000 1.218 678 W CA -0.090 57.229 57.345 -0.043 0.000 1.382 678 W CB -0.132 29.323 29.460 -0.009 0.000 1.067 678 W HN 0.047 nan 8.180 nan 0.000 0.590 679 I N 0.165 120.730 120.570 -0.008 0.000 2.252 679 I HA -0.105 4.068 4.170 0.004 0.000 0.245 679 I C 0.696 176.633 176.117 -0.300 0.000 1.102 679 I CA 0.880 62.043 61.300 -0.228 0.000 1.385 679 I CB -1.578 36.213 38.000 -0.349 0.000 1.064 679 I HN -0.405 nan 8.210 nan 0.000 0.414 680 V N 4.008 123.652 119.914 -0.450 0.000 2.540 680 V HA 0.029 4.151 4.120 0.004 0.000 0.297 680 V C -1.854 174.069 176.094 -0.286 0.000 1.024 680 V CA -0.888 61.120 62.300 -0.487 0.000 1.105 680 V CB -0.162 31.102 31.823 -0.932 0.000 0.938 680 V HN 0.136 nan 8.190 nan 0.000 0.482 681 P HA 0.137 nan 4.420 nan 0.000 0.269 681 P C -1.912 175.264 177.300 -0.207 0.000 1.215 681 P CA -1.115 61.866 63.100 -0.198 0.000 0.780 681 P CB 0.063 31.647 31.700 -0.194 0.000 0.898 682 P HA 0.049 nan 4.420 nan 0.000 0.249 682 P C -0.004 177.185 177.300 -0.185 0.000 1.229 682 P CA 0.978 63.965 63.100 -0.188 0.000 0.788 682 P CB 0.092 31.678 31.700 -0.189 0.000 1.072 683 M N -4.727 114.724 119.600 -0.249 0.000 2.619 683 M HA 0.565 5.048 4.480 0.004 0.000 0.297 683 M C -0.152 176.027 176.300 -0.202 0.000 1.229 683 M CA -0.708 54.462 55.300 -0.217 0.000 0.860 683 M CB 1.959 34.414 32.600 -0.242 0.000 1.741 683 M HN -0.390 nan 8.290 nan 0.000 0.462 684 S N 0.425 116.061 115.700 -0.107 0.000 3.587 684 S HA -0.173 4.300 4.470 0.004 0.000 0.337 684 S C 1.118 175.686 174.600 -0.054 0.000 1.119 684 S CA 0.811 58.988 58.200 -0.038 0.000 0.976 684 S CB -1.927 61.315 63.200 0.069 0.000 0.922 684 S HN 1.220 nan 8.310 nan 0.000 0.503 685 G N 2.246 110.989 108.800 -0.096 0.000 2.719 685 G HA2 -0.371 3.592 3.960 0.004 0.000 0.219 685 G HA3 -0.371 3.592 3.960 0.004 0.000 0.219 685 G C 1.437 176.221 174.900 -0.194 0.000 1.234 685 G CA 1.730 46.782 45.100 -0.081 0.000 0.788 685 G HN 1.337 nan 8.290 nan 0.000 0.619 686 S N 0.672 116.020 115.700 -0.587 0.000 2.561 686 S HA 0.072 4.544 4.470 0.004 0.000 0.225 686 S C 2.081 176.655 174.600 -0.045 0.000 0.977 686 S CA 0.887 58.594 58.200 -0.822 0.000 0.926 686 S CB -0.349 62.111 63.200 -1.234 0.000 0.769 686 S HN 0.781 nan 8.310 nan 0.000 0.533 687 I N 0.777 121.357 120.570 0.015 0.000 3.735 687 I HA 0.235 4.407 4.170 0.004 0.000 0.310 687 I C 0.407 176.661 176.117 0.229 0.000 1.270 687 I CA -0.243 61.142 61.300 0.141 0.000 1.207 687 I CB -0.624 37.454 38.000 0.131 0.000 1.013 687 I HN 0.211 nan 8.210 nan 0.000 0.452 688 T N -1.924 112.757 114.554 0.212 0.000 2.888 688 T HA 0.485 4.838 4.350 0.004 0.000 0.284 688 T C -1.789 173.090 174.700 0.299 0.000 1.017 688 T CA -1.933 60.305 62.100 0.229 0.000 1.022 688 T CB 1.903 70.853 68.868 0.137 0.000 1.013 688 T HN -0.114 nan 8.240 nan 0.000 0.465 689 P HA -0.016 nan 4.420 nan 0.000 0.225 689 P C 1.784 179.285 177.300 0.336 0.000 1.156 689 P CA 0.602 63.895 63.100 0.321 0.000 0.787 689 P CB -0.312 31.515 31.700 0.212 0.000 0.802 690 V N -3.678 116.378 119.914 0.237 0.000 2.626 690 V HA -0.195 3.927 4.120 0.004 0.000 0.252 690 V C 2.316 178.463 176.094 0.088 0.000 1.067 690 V CA 1.149 63.544 62.300 0.158 0.000 1.081 690 V CB -2.238 29.602 31.823 0.028 0.000 0.686 690 V HN -0.113 nan 8.190 nan 0.000 0.468 691 F N 1.844 121.751 119.950 -0.072 0.000 2.161 691 F HA -0.183 4.346 4.527 0.003 0.000 0.300 691 F C 2.450 178.356 175.800 0.176 0.000 1.089 691 F CA 2.301 60.254 58.000 -0.079 0.000 1.282 691 F CB -0.260 38.593 39.000 -0.245 0.000 1.010 691 F HN 0.288 nan 8.300 nan 0.000 0.485 692 H N -1.157 118.229 119.070 0.527 0.000 2.539 692 H HA 0.106 4.664 4.556 0.004 0.000 0.267 692 H C 0.260 175.833 175.328 0.409 0.000 0.982 692 H CA 0.171 56.495 56.048 0.460 0.000 1.146 692 H CB -0.099 29.912 29.762 0.415 0.000 1.382 692 H HN 0.238 nan 8.280 nan 0.000 0.577 693 Q N 2.045 122.121 119.800 0.460 0.000 2.340 693 Q HA 0.146 4.489 4.340 0.004 0.000 0.259 693 Q C -0.585 175.658 176.000 0.404 0.000 0.964 693 Q CA -0.391 55.631 55.803 0.366 0.000 0.900 693 Q CB 0.683 29.601 28.738 0.299 0.000 1.228 693 Q HN 0.238 nan 8.270 nan 0.000 0.449 694 E N 3.537 123.925 120.200 0.313 0.000 2.413 694 E HA 0.177 4.529 4.350 0.004 0.000 0.263 694 E C -0.429 176.311 176.600 0.233 0.000 1.015 694 E CA 0.477 57.019 56.400 0.238 0.000 0.916 694 E CB 0.715 30.538 29.700 0.205 0.000 0.947 694 E HN 0.595 nan 8.360 nan 0.000 0.440 695 M N 2.313 122.058 119.600 0.243 0.000 2.619 695 M HA 0.440 4.922 4.480 0.004 0.000 0.297 695 M C -1.055 175.371 176.300 0.210 0.000 1.229 695 M CA -0.752 54.707 55.300 0.266 0.000 0.860 695 M CB 1.738 34.543 32.600 0.341 0.000 1.741 695 M HN 0.244 nan 8.290 nan 0.000 0.462 696 L N 1.439 122.800 121.223 0.229 0.000 2.333 696 L HA 0.517 4.859 4.340 0.004 0.000 0.280 696 L C -0.686 176.262 176.870 0.131 0.000 1.004 696 L CA -0.428 54.542 54.840 0.217 0.000 0.820 696 L CB 1.818 44.070 42.059 0.322 0.000 1.247 696 L HN 0.704 nan 8.230 nan 0.000 0.416 697 N N 2.816 121.588 118.700 0.120 0.000 2.408 697 N HA 0.582 5.325 4.740 0.004 0.000 0.280 697 N C -1.731 173.845 175.510 0.110 0.000 1.002 697 N CA -0.391 52.661 53.050 0.003 0.000 0.907 697 N CB 1.394 39.905 38.487 0.040 0.000 1.161 697 N HN 0.491 nan 8.380 nan 0.000 0.488 698 Y N -0.130 120.185 120.300 0.025 0.000 2.656 698 Y HA 0.469 5.021 4.550 0.004 0.000 0.334 698 Y C -1.301 174.597 175.900 -0.003 0.000 1.179 698 Y CA -1.341 56.768 58.100 0.015 0.000 1.050 698 Y CB 0.859 39.337 38.460 0.030 0.000 1.308 698 Y HN 0.198 nan 8.280 nan 0.000 0.456 699 R N 2.081 122.687 120.500 0.177 0.000 2.265 699 R HA 0.646 4.988 4.340 0.004 0.000 0.328 699 R C -1.368 174.988 176.300 0.093 0.000 0.969 699 R CA -0.573 55.566 56.100 0.065 0.000 0.832 699 R CB 1.190 31.509 30.300 0.033 0.000 1.139 699 R HN 0.635 nan 8.270 nan 0.000 0.457 700 L N 1.887 123.139 121.223 0.047 0.000 2.334 700 L HA 0.561 4.904 4.340 0.004 0.000 0.272 700 L C 0.505 177.372 176.870 -0.004 0.000 1.020 700 L CA -0.832 54.034 54.840 0.043 0.000 0.812 700 L CB 2.155 44.240 42.059 0.044 0.000 1.264 700 L HN 0.636 nan 8.230 nan 0.000 0.439 701 T N -1.074 113.486 114.554 0.010 0.000 2.912 701 T HA 0.595 4.948 4.350 0.004 0.000 0.288 701 T C -2.674 172.053 174.700 0.046 0.000 1.030 701 T CA -2.284 59.813 62.100 -0.005 0.000 1.020 701 T CB 1.674 70.543 68.868 0.001 0.000 1.056 701 T HN 0.191 nan 8.240 nan 0.000 0.480 702 P HA 0.272 nan 4.420 nan 0.000 0.267 702 P C -0.568 176.626 177.300 -0.177 0.000 1.201 702 P CA -0.108 62.939 63.100 -0.089 0.000 0.775 702 P CB 0.401 32.037 31.700 -0.106 0.000 0.854 703 S N 0.552 116.096 115.700 -0.261 0.000 2.556 703 S HA 0.648 5.120 4.470 0.004 0.000 0.271 703 S C -1.157 173.188 174.600 -0.426 0.000 1.135 703 S CA -0.857 57.173 58.200 -0.284 0.000 0.858 703 S CB 0.743 63.856 63.200 -0.143 0.000 1.114 703 S HN 0.125 nan 8.310 nan 0.000 0.468 704 F N 1.447 121.317 119.950 -0.133 0.000 2.404 704 F HA 0.593 5.123 4.527 0.004 0.000 0.345 704 F C 0.952 176.634 175.800 -0.198 0.000 1.110 704 F CA -0.251 57.664 58.000 -0.141 0.000 1.130 704 F CB 1.127 40.020 39.000 -0.179 0.000 1.129 704 F HN 0.485 nan 8.300 nan 0.000 0.500 705 E N 2.142 122.351 120.200 0.014 0.000 2.312 705 E HA 0.272 4.624 4.350 0.004 0.000 0.267 705 E C -1.199 175.329 176.600 -0.119 0.000 0.894 705 E CA -0.930 55.400 56.400 -0.117 0.000 0.773 705 E CB 1.948 31.625 29.700 -0.039 0.000 1.241 705 E HN 0.483 nan 8.360 nan 0.000 0.432 706 Y N 0.987 121.300 120.300 0.020 0.000 2.357 706 Y HA 0.107 4.659 4.550 0.004 0.000 0.340 706 Y C 1.148 177.037 175.900 -0.019 0.000 1.260 706 Y CA -0.017 58.081 58.100 -0.003 0.000 1.425 706 Y CB 0.847 39.295 38.460 -0.020 0.000 1.326 706 Y HN 0.287 nan 8.280 nan 0.000 0.580 707 Q N 1.613 121.496 119.800 0.138 0.000 2.456 707 Q HA 0.562 4.904 4.340 0.004 0.000 0.284 707 Q C -3.064 172.893 176.000 -0.072 0.000 1.061 707 Q CA -2.472 53.341 55.803 0.017 0.000 0.799 707 Q CB 1.876 30.608 28.738 -0.010 0.000 1.445 707 Q HN 0.289 nan 8.270 nan 0.000 0.411 708 P HA 0.097 nan 4.420 nan 0.000 0.271 708 P C -0.765 176.305 177.300 -0.383 0.000 1.218 708 P CA -0.097 62.874 63.100 -0.215 0.000 0.780 708 P CB 0.372 31.961 31.700 -0.185 0.000 0.901 709 D N 3.569 123.630 120.400 -0.565 0.000 2.533 709 D HA -0.034 4.609 4.640 0.004 0.000 0.236 709 D C -1.131 174.489 176.300 -1.133 0.000 1.137 709 D CA -0.716 52.642 54.000 -1.069 0.000 0.867 709 D CB 0.298 40.102 40.800 -1.660 0.000 1.170 709 D HN 0.279 nan 8.370 nan 0.000 0.474 710 P HA -0.104 nan 4.420 nan 0.000 0.221 710 P C 1.432 178.158 177.300 -0.955 0.000 1.150 710 P CA 0.860 63.348 63.100 -1.020 0.000 0.800 710 P CB -0.138 30.765 31.700 -1.329 0.000 0.787 711 W N 0.701 121.499 121.300 -0.837 0.000 2.364 711 W HA -0.039 4.623 4.660 0.004 0.000 0.281 711 W C 1.404 177.932 176.519 0.016 0.000 1.219 711 W CA 0.594 57.803 57.345 -0.225 0.000 1.220 711 W CB -2.263 27.271 29.460 0.124 0.000 1.127 711 W HN -0.154 nan 8.180 nan 0.000 0.556 712 N N 0.404 118.932 118.700 -0.287 0.000 2.331 712 N HA -0.088 4.654 4.740 0.004 0.000 0.180 712 N C 1.606 177.089 175.510 -0.045 0.000 1.019 712 N CA 2.366 55.355 53.050 -0.101 0.000 0.881 712 N CB -0.479 37.874 38.487 -0.223 0.000 0.972 712 N HN 0.533 nan 8.380 nan 0.000 0.435 713 T N -3.751 110.741 114.554 -0.104 0.000 2.955 713 T HA 0.052 4.404 4.350 0.004 0.000 0.251 713 T C 0.665 175.357 174.700 -0.014 0.000 1.002 713 T CA -0.257 61.806 62.100 -0.062 0.000 0.970 713 T CB -0.185 68.616 68.868 -0.112 0.000 1.091 713 T HN 0.082 nan 8.240 nan 0.000 0.495 714 H N 1.796 120.799 119.070 -0.112 0.000 2.928 714 H HA 0.396 4.954 4.556 0.004 0.000 0.338 714 H C -0.542 174.709 175.328 -0.127 0.000 1.047 714 H CA -0.128 55.829 56.048 -0.152 0.000 1.435 714 H CB 0.448 30.092 29.762 -0.197 0.000 1.428 714 H HN 0.052 nan 8.280 nan 0.000 0.590 715 V N 7.098 126.553 119.914 -0.765 0.000 2.368 715 V HA 0.022 4.144 4.120 0.004 0.000 0.266 715 V C -0.301 175.329 176.094 -0.773 0.000 1.045 715 V CA -0.516 61.473 62.300 -0.519 0.000 0.899 715 V CB -0.335 31.319 31.823 -0.282 0.000 1.006 715 V HN 0.731 nan 8.190 nan 0.000 0.470 716 W N 5.004 126.140 121.300 -0.274 0.000 2.303 716 W HA 0.297 4.959 4.660 0.004 0.000 0.318 716 W C 1.287 177.773 176.519 -0.056 0.000 1.362 716 W CA -0.293 57.007 57.345 -0.075 0.000 1.234 716 W CB 0.616 30.119 29.460 0.072 0.000 1.248 716 W HN 0.521 nan 8.180 nan 0.000 0.546 717 K N 2.478 122.988 120.400 0.185 0.000 2.202 717 K HA 0.330 4.653 4.320 0.004 0.000 0.201 717 K C 1.003 177.687 176.600 0.139 0.000 1.051 717 K CA 0.724 57.076 56.287 0.109 0.000 0.977 717 K CB 0.057 32.587 32.500 0.050 0.000 0.792 717 K HN 0.702 nan 8.250 nan 0.000 0.469 718 G N 0.000 108.922 108.800 0.203 0.000 5.446 718 G HA2 0.000 3.962 3.960 0.004 0.000 0.244 718 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 718 G CA 0.000 45.186 45.100 0.144 0.000 0.502 718 G HN 0.000 nan 8.290 nan 0.000 0.925