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 3nlv_1_B DATA FIRST_RESID 299 DATA SEQUENCE RFLKVKNWET DVVLTDTLHL KSTLETGCTE HICMGSIMLP XXXXXXXXXV DATA SEQUENCE RTKDQLFPLA KEFLDQYYSS IKRFGSKAHM DRLEEVNKEI ESTSTYQLKD DATA SEQUENCE TELIYGAKHA WRNASRCVGR IQWSKLQVFD ARDCTTAHGM FNYICNHVKY DATA SEQUENCE ATNKGNLRSA ITIFPQRTDG KHDFRVWNSQ LIRYAGYKQP DGSTLGDPAN DATA SEQUENCE VQFTEICIQQ GWKAPRGRFD VLPLLLQANG NDPELFQIPP ELVLEVPIRH DATA SEQUENCE PKFDWFKDLG LKWYGLPAVS NMLLEIGGLE FSACPFSGWY MGTEIGVRDY DATA SEQUENCE CDNSRYNILE EVAKKMDLDM RKTSSLWKDQ ALVEINIAVL YSFQSDKVTI DATA SEQUENCE VDHHSATESF IKHMENEYRC RGGCPADWVW IVPPMSGSIT PVFHQEMLNY DATA SEQUENCE RLTPSFEYQP DPWNTHVWKG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 299 R HA 0.000 nan 4.340 nan 0.000 0.208 299 R C 0.000 175.958 176.300 -0.571 0.000 0.893 299 R CA 0.000 55.832 56.100 -0.446 0.000 0.921 299 R CB 0.000 30.233 30.300 -0.112 0.000 0.687 300 F N 2.937 122.947 119.950 0.100 0.000 2.529 300 F HA 0.548 5.077 4.527 0.004 0.000 0.320 300 F C -0.230 175.615 175.800 0.076 0.000 1.118 300 F CA -0.777 57.289 58.000 0.110 0.000 0.915 300 F CB 1.767 40.801 39.000 0.057 0.000 1.161 300 F HN 0.048 nan 8.300 nan 0.000 0.445 301 L N 3.752 125.109 121.223 0.224 0.000 2.346 301 L HA 0.530 4.872 4.340 0.004 0.000 0.276 301 L C -0.573 176.376 176.870 0.132 0.000 1.006 301 L CA -0.898 53.986 54.840 0.073 0.000 0.817 301 L CB 2.076 44.040 42.059 -0.159 0.000 1.272 301 L HN 0.565 nan 8.230 nan 0.000 0.421 302 K N 2.795 123.249 120.400 0.090 0.000 2.159 302 K HA 0.602 4.925 4.320 0.004 0.000 0.266 302 K C -0.823 175.810 176.600 0.055 0.000 0.975 302 K CA -0.678 55.650 56.287 0.069 0.000 0.865 302 K CB 2.495 35.011 32.500 0.026 0.000 1.087 302 K HN 0.409 nan 8.250 nan 0.000 0.446 303 V N -0.535 119.395 119.914 0.027 0.000 2.628 303 V HA 0.566 4.688 4.120 0.004 0.000 0.306 303 V C -0.596 175.454 176.094 -0.073 0.000 1.045 303 V CA -0.934 61.371 62.300 0.008 0.000 0.905 303 V CB 1.582 33.423 31.823 0.030 0.000 0.997 303 V HN 0.760 nan 8.190 nan 0.000 0.436 304 K N 3.123 123.488 120.400 -0.058 0.000 2.259 304 K HA 0.437 4.760 4.320 0.004 0.000 0.252 304 K C -0.840 175.688 176.600 -0.119 0.000 0.936 304 K CA -0.717 55.449 56.287 -0.202 0.000 0.810 304 K CB 1.780 34.014 32.500 -0.443 0.000 1.143 304 K HN 0.905 nan 8.250 nan 0.000 0.427 305 N N 3.693 122.311 118.700 -0.136 0.000 2.422 305 N HA 0.094 4.836 4.740 0.004 0.000 0.266 305 N C -0.305 175.175 175.510 -0.050 0.000 1.007 305 N CA -0.260 52.802 53.050 0.021 0.000 0.941 305 N CB 0.513 39.025 38.487 0.041 0.000 1.115 305 N HN 0.664 nan 8.380 nan 0.000 0.492 306 W N 2.086 123.466 121.300 0.133 0.000 3.047 306 W HA 0.144 4.806 4.660 0.003 0.000 0.250 306 W C 2.003 178.581 176.519 0.098 0.000 1.314 306 W CA -0.166 57.253 57.345 0.123 0.000 1.540 306 W CB 0.385 29.943 29.460 0.163 0.000 1.127 306 W HN 0.675 nan 8.180 nan 0.000 0.679 307 E N -0.339 119.994 120.200 0.223 0.000 2.127 307 E HA -0.117 4.236 4.350 0.004 0.000 0.191 307 E C 2.084 178.696 176.600 0.020 0.000 0.964 307 E CA 1.751 58.181 56.400 0.050 0.000 0.832 307 E CB 0.112 29.763 29.700 -0.082 0.000 0.790 307 E HN 0.155 nan 8.360 nan 0.000 0.465 308 T N -2.818 111.742 114.554 0.011 0.000 3.014 308 T HA 0.116 4.468 4.350 0.004 0.000 0.250 308 T C 0.225 174.892 174.700 -0.056 0.000 1.060 308 T CA 0.481 62.569 62.100 -0.020 0.000 1.040 308 T CB 0.179 69.037 68.868 -0.016 0.000 0.971 308 T HN 0.044 nan 8.240 nan 0.000 0.497 309 D N 0.164 120.505 120.400 -0.098 0.000 3.059 309 D HA -0.123 4.520 4.640 0.004 0.000 0.213 309 D C -0.191 176.014 176.300 -0.159 0.000 1.144 309 D CA 0.596 54.494 54.000 -0.171 0.000 0.975 309 D CB -2.162 38.556 40.800 -0.137 0.000 1.125 309 D HN 0.466 nan 8.370 nan 0.000 0.412 310 V N 0.872 120.713 119.914 -0.121 0.000 2.493 310 V HA 0.115 4.237 4.120 0.004 0.000 0.292 310 V C 0.907 176.908 176.094 -0.154 0.000 1.016 310 V CA 0.056 62.286 62.300 -0.118 0.000 1.097 310 V CB 1.236 33.004 31.823 -0.092 0.000 0.947 310 V HN -0.003 nan 8.190 nan 0.000 0.479 311 V N 7.418 127.242 119.914 -0.150 0.000 2.417 311 V HA 0.504 4.627 4.120 0.004 0.000 0.291 311 V C -0.027 175.979 176.094 -0.147 0.000 1.024 311 V CA -0.465 61.742 62.300 -0.155 0.000 0.861 311 V CB 1.557 33.296 31.823 -0.140 0.000 0.985 311 V HN 0.629 nan 8.190 nan 0.000 0.436 312 L N 3.479 124.587 121.223 -0.191 0.000 2.322 312 L HA 0.731 5.074 4.340 0.004 0.000 0.269 312 L C 0.008 176.866 176.870 -0.020 0.000 1.012 312 L CA -0.446 54.266 54.840 -0.213 0.000 0.815 312 L CB 2.388 44.033 42.059 -0.690 0.000 1.295 312 L HN 0.523 nan 8.230 nan 0.000 0.438 313 T N -0.139 114.515 114.554 0.165 0.000 2.812 313 T HA 0.234 4.586 4.350 0.004 0.000 0.282 313 T C -1.013 173.936 174.700 0.414 0.000 0.990 313 T CA -0.485 61.764 62.100 0.250 0.000 0.960 313 T CB 1.461 70.416 68.868 0.145 0.000 0.948 313 T HN 0.445 nan 8.240 nan 0.000 0.438 314 D N 2.217 122.854 120.400 0.394 0.000 2.303 314 D HA 0.254 4.896 4.640 0.004 0.000 0.236 314 D C 0.851 177.336 176.300 0.308 0.000 1.068 314 D CA -0.372 53.808 54.000 0.300 0.000 0.830 314 D CB 1.692 42.674 40.800 0.304 0.000 1.109 314 D HN 0.624 nan 8.370 nan 0.000 0.496 315 T N 1.056 115.693 114.554 0.138 0.000 2.969 315 T HA -0.035 4.318 4.350 0.004 0.000 0.250 315 T C 1.861 176.403 174.700 -0.262 0.000 1.021 315 T CA -0.211 61.859 62.100 -0.049 0.000 1.003 315 T CB 0.108 68.964 68.868 -0.020 0.000 1.040 315 T HN 0.255 nan 8.240 nan 0.000 0.492 316 L N 3.116 124.242 121.223 -0.161 0.000 2.191 316 L HA -0.076 4.266 4.340 0.004 0.000 0.212 316 L C 2.570 179.214 176.870 -0.377 0.000 1.103 316 L CA 1.808 56.533 54.840 -0.192 0.000 0.769 316 L CB -0.926 41.093 42.059 -0.067 0.000 0.908 316 L HN 0.573 nan 8.230 nan 0.000 0.438 317 H N -1.026 117.657 119.070 -0.645 0.000 2.518 317 H HA -0.174 4.385 4.556 0.005 0.000 0.292 317 H C 1.867 176.873 175.328 -0.536 0.000 1.068 317 H CA 1.615 56.975 56.048 -1.147 0.000 1.275 317 H CB -0.682 28.451 29.762 -1.048 0.000 1.375 317 H HN 0.457 nan 8.280 nan 0.000 0.563 318 L N 0.468 121.112 121.223 -0.965 0.000 2.201 318 L HA -0.083 4.260 4.340 0.004 0.000 0.212 318 L C 2.054 178.734 176.870 -0.317 0.000 1.105 318 L CA 0.881 55.359 54.840 -0.604 0.000 0.775 318 L CB -0.184 41.539 42.059 -0.560 0.000 0.913 318 L HN 0.075 nan 8.230 nan 0.000 0.440 319 K N -0.052 120.189 120.400 -0.266 0.000 2.487 319 K HA 0.094 4.416 4.320 0.004 0.000 0.192 319 K C 0.856 177.406 176.600 -0.084 0.000 1.027 319 K CA 0.088 56.291 56.287 -0.141 0.000 1.054 319 K CB -0.005 32.434 32.500 -0.101 0.000 0.824 319 K HN 0.125 nan 8.250 nan 0.000 0.510 320 S N 0.968 116.600 115.700 -0.112 0.000 2.565 320 S HA 0.136 4.609 4.470 0.004 0.000 0.276 320 S C 1.098 175.697 174.600 -0.002 0.000 1.326 320 S CA -0.039 58.154 58.200 -0.011 0.000 1.045 320 S CB 0.823 64.025 63.200 0.003 0.000 0.918 320 S HN 0.404 nan 8.310 nan 0.000 0.505 321 T N 3.808 118.380 114.554 0.030 0.000 3.238 321 T HA 0.321 4.673 4.350 0.004 0.000 0.242 321 T C 0.920 175.636 174.700 0.027 0.000 0.980 321 T CA -0.303 61.809 62.100 0.019 0.000 1.235 321 T CB -0.721 68.159 68.868 0.021 0.000 1.069 321 T HN 0.519 nan 8.240 nan 0.000 0.407 322 L N 1.619 122.864 121.223 0.036 0.000 2.468 322 L HA 0.394 4.736 4.340 0.004 0.000 0.253 322 L C 0.405 177.301 176.870 0.042 0.000 1.237 322 L CA -0.448 54.413 54.840 0.034 0.000 0.823 322 L CB 0.015 42.092 42.059 0.030 0.000 1.124 322 L HN 0.306 nan 8.230 nan 0.000 0.504 323 E N -0.959 119.264 120.200 0.037 0.000 2.248 323 E HA 0.155 4.508 4.350 0.004 0.000 0.272 323 E C 0.464 177.091 176.600 0.045 0.000 1.008 323 E CA -0.033 56.391 56.400 0.040 0.000 0.856 323 E CB 1.546 31.265 29.700 0.033 0.000 1.120 323 E HN 0.709 nan 8.360 nan 0.000 0.397 324 T N -1.109 113.475 114.554 0.050 0.000 3.035 324 T HA 0.170 4.523 4.350 0.004 0.000 0.259 324 T C 1.431 176.157 174.700 0.043 0.000 1.078 324 T CA 0.502 62.632 62.100 0.050 0.000 1.132 324 T CB 0.101 69.004 68.868 0.059 0.000 0.900 324 T HN 0.767 nan 8.240 nan 0.000 0.480 325 G N 0.304 109.128 108.800 0.040 0.000 2.232 325 G HA2 -0.231 3.732 3.960 0.004 0.000 0.226 325 G HA3 -0.231 3.732 3.960 0.004 0.000 0.226 325 G C 0.310 175.232 174.900 0.038 0.000 0.996 325 G CA -0.210 44.913 45.100 0.038 0.000 0.626 325 G HN 0.749 nan 8.290 nan 0.000 0.509 326 C N 1.698 121.020 119.300 0.037 0.000 2.443 326 C HA 0.855 5.318 4.460 0.004 0.000 0.369 326 C C 1.147 176.155 174.990 0.029 0.000 1.241 326 C CA 0.651 59.688 59.018 0.033 0.000 2.413 326 C CB 0.901 28.659 27.740 0.029 0.000 2.451 326 C HN 0.984 nan 8.230 nan 0.000 0.595 327 T N -1.137 113.432 114.554 0.026 0.000 2.693 327 T HA 0.379 4.732 4.350 0.004 0.000 0.278 327 T C 0.391 175.072 174.700 -0.032 0.000 0.994 327 T CA -0.436 61.672 62.100 0.015 0.000 1.033 327 T CB 0.877 69.776 68.868 0.053 0.000 1.342 327 T HN 0.520 nan 8.240 nan 0.000 0.538 328 E N -0.588 119.549 120.200 -0.104 0.000 2.338 328 E HA 0.022 4.374 4.350 0.004 0.000 0.197 328 E C 1.165 177.557 176.600 -0.346 0.000 1.007 328 E CA 1.126 57.379 56.400 -0.245 0.000 0.849 328 E CB -0.226 29.264 29.700 -0.350 0.000 0.774 328 E HN 0.733 nan 8.360 nan 0.000 0.506 329 H N -1.607 117.466 119.070 0.005 0.000 2.740 329 H HA 0.407 4.965 4.556 0.004 0.000 0.265 329 H C -0.162 175.168 175.328 0.003 0.000 0.978 329 H CA -0.093 55.957 56.048 0.004 0.000 1.198 329 H CB 1.265 31.029 29.762 0.004 0.000 1.467 329 H HN -0.020 nan 8.280 nan 0.000 0.511 330 I N 0.250 120.874 120.570 0.090 0.000 2.752 330 I HA 0.251 4.424 4.170 0.004 0.000 0.295 330 I C -1.406 174.731 176.117 0.033 0.000 1.219 330 I CA -0.965 60.370 61.300 0.058 0.000 1.030 330 I CB 1.870 39.907 38.000 0.062 0.000 1.259 330 I HN 0.112 nan 8.210 nan 0.000 0.423 331 C N 7.572 126.886 119.300 0.023 0.000 2.322 331 C HA 0.570 5.033 4.460 0.004 0.000 0.324 331 C C 0.599 175.605 174.990 0.027 0.000 1.284 331 C CA -0.518 58.511 59.018 0.018 0.000 1.606 331 C CB 0.667 28.409 27.740 0.003 0.000 2.251 331 C HN 0.828 nan 8.230 nan 0.000 0.502 332 M N 4.804 124.425 119.600 0.035 0.000 2.673 332 M HA 0.202 4.684 4.480 0.004 0.000 0.334 332 M C 1.755 178.089 176.300 0.056 0.000 1.211 332 M CA 0.045 55.371 55.300 0.043 0.000 0.962 332 M CB 0.130 32.756 32.600 0.042 0.000 1.343 332 M HN 1.002 nan 8.290 nan 0.000 0.511 333 G N 1.268 110.100 108.800 0.054 0.000 2.479 333 G HA2 -0.206 3.757 3.960 0.004 0.000 0.220 333 G HA3 -0.206 3.757 3.960 0.004 0.000 0.220 333 G C 1.397 176.367 174.900 0.117 0.000 1.115 333 G CA 1.475 46.621 45.100 0.076 0.000 0.757 333 G HN 0.583 nan 8.290 nan 0.000 0.560 334 S N -0.374 115.388 115.700 0.103 0.000 2.554 334 S HA 0.370 4.842 4.470 0.004 0.000 0.226 334 S C 0.612 175.289 174.600 0.129 0.000 0.980 334 S CA -0.660 57.620 58.200 0.133 0.000 0.939 334 S CB 0.166 63.425 63.200 0.099 0.000 0.832 334 S HN 0.024 nan 8.310 nan 0.000 0.486 335 I N 2.730 123.364 120.570 0.106 0.000 2.471 335 I HA 0.187 4.360 4.170 0.004 0.000 0.286 335 I C 1.665 177.855 176.117 0.121 0.000 1.079 335 I CA -0.008 61.346 61.300 0.090 0.000 1.398 335 I CB 0.115 38.151 38.000 0.061 0.000 1.403 335 I HN 0.290 nan 8.210 nan 0.000 0.530 336 M N 5.723 125.396 119.600 0.122 0.000 2.117 336 M HA -0.064 4.418 4.480 0.004 0.000 0.262 336 M C 0.394 176.713 176.300 0.032 0.000 1.065 336 M CA 1.822 57.212 55.300 0.149 0.000 1.114 336 M CB -0.105 32.571 32.600 0.126 0.000 1.361 336 M HN 0.395 nan 8.290 nan 0.000 0.408 337 L N 1.461 122.680 121.223 -0.006 0.000 2.457 337 L HA 0.353 4.696 4.340 0.004 0.000 0.252 337 L C -2.015 174.866 176.870 0.017 0.000 1.132 337 L CA -1.561 53.264 54.840 -0.025 0.000 0.938 337 L CB 0.143 42.154 42.059 -0.081 0.000 1.246 337 L HN 0.045 nan 8.230 nan 0.000 0.476 349 R N -0.036 120.465 120.500 0.002 0.000 2.810 349 R HA 0.818 5.161 4.340 0.004 0.000 0.245 349 R C -0.299 176.012 176.300 0.020 0.000 1.168 349 R CA -0.337 55.769 56.100 0.010 0.000 1.096 349 R CB 1.928 32.234 30.300 0.010 0.000 1.259 349 R HN 0.415 nan 8.270 nan 0.000 0.518 350 T N 0.792 115.363 114.554 0.028 0.000 2.918 350 T HA 0.222 4.574 4.350 0.004 0.000 0.286 350 T C 0.848 175.577 174.700 0.049 0.000 1.026 350 T CA -0.840 61.279 62.100 0.033 0.000 1.031 350 T CB 1.839 70.724 68.868 0.028 0.000 1.046 350 T HN 0.402 nan 8.240 nan 0.000 0.479 351 K N 1.064 121.493 120.400 0.049 0.000 2.113 351 K HA -0.236 4.087 4.320 0.004 0.000 0.208 351 K C 1.759 178.405 176.600 0.077 0.000 1.047 351 K CA 1.991 58.316 56.287 0.064 0.000 0.928 351 K CB -0.158 32.366 32.500 0.039 0.000 0.716 351 K HN 0.683 nan 8.250 nan 0.000 0.446 352 D N 1.410 121.843 120.400 0.056 0.000 2.106 352 D HA -0.221 4.421 4.640 0.004 0.000 0.191 352 D C 2.066 178.410 176.300 0.073 0.000 0.997 352 D CA 1.911 55.945 54.000 0.057 0.000 0.834 352 D CB 0.043 40.865 40.800 0.038 0.000 0.956 352 D HN 0.367 nan 8.370 nan 0.000 0.448 353 Q N -0.769 119.068 119.800 0.062 0.000 2.354 353 Q HA -0.021 4.322 4.340 0.004 0.000 0.203 353 Q C 2.135 178.178 176.000 0.071 0.000 0.933 353 Q CA 0.247 56.085 55.803 0.057 0.000 0.901 353 Q CB -0.159 28.602 28.738 0.040 0.000 1.007 353 Q HN 0.336 nan 8.270 nan 0.000 0.495 354 L N 0.471 121.752 121.223 0.096 0.000 2.044 354 L HA 0.010 4.352 4.340 0.004 0.000 0.205 354 L C 2.103 179.054 176.870 0.134 0.000 1.075 354 L CA 1.478 56.392 54.840 0.122 0.000 0.747 354 L CB -0.797 41.351 42.059 0.149 0.000 0.903 354 L HN 0.176 nan 8.230 nan 0.000 0.435 355 F N 1.701 121.660 119.950 0.015 0.000 2.171 355 F HA -0.055 4.475 4.527 0.004 0.000 0.300 355 F C -0.610 175.189 175.800 -0.003 0.000 1.090 355 F CA 1.189 59.176 58.000 -0.022 0.000 1.293 355 F CB -1.449 37.526 39.000 -0.041 0.000 1.013 355 F HN 0.187 nan 8.300 nan 0.000 0.486 356 P HA -0.162 nan 4.420 nan 0.000 0.218 356 P C 2.030 179.258 177.300 -0.121 0.000 1.149 356 P CA 1.593 64.620 63.100 -0.122 0.000 0.817 356 P CB -0.191 31.509 31.700 -0.000 0.000 0.785 357 L N -0.671 120.524 121.223 -0.048 0.000 2.056 357 L HA -0.090 4.252 4.340 0.004 0.000 0.207 357 L C 2.758 179.645 176.870 0.029 0.000 1.078 357 L CA 1.455 56.301 54.840 0.010 0.000 0.749 357 L CB -1.268 40.816 42.059 0.042 0.000 0.901 357 L HN -0.070 nan 8.230 nan 0.000 0.433 358 A N 0.326 123.117 122.820 -0.049 0.000 1.858 358 A HA -0.261 4.062 4.320 0.004 0.000 0.216 358 A C 2.409 179.909 177.584 -0.141 0.000 1.190 358 A CA 2.031 54.028 52.037 -0.067 0.000 0.617 358 A CB -0.499 18.265 19.000 -0.394 0.000 0.827 358 A HN 0.309 nan 8.150 nan 0.000 0.443 359 K N -0.389 119.728 120.400 -0.470 0.000 2.009 359 K HA -0.243 4.079 4.320 0.004 0.000 0.210 359 K C 2.011 178.552 176.600 -0.099 0.000 1.049 359 K CA 1.959 57.996 56.287 -0.416 0.000 0.929 359 K CB -0.220 31.894 32.500 -0.644 0.000 0.714 359 K HN 0.561 nan 8.250 nan 0.000 0.440 360 E N -0.341 119.832 120.200 -0.045 0.000 2.058 360 E HA -0.217 4.135 4.350 0.004 0.000 0.194 360 E C 1.758 178.423 176.600 0.108 0.000 0.997 360 E CA 1.759 58.186 56.400 0.044 0.000 0.801 360 E CB -0.246 29.483 29.700 0.048 0.000 0.746 360 E HN 0.347 nan 8.360 nan 0.000 0.450 361 F N 0.969 120.934 119.950 0.025 0.000 2.069 361 F HA -0.208 4.321 4.527 0.004 0.000 0.298 361 F C 1.782 177.645 175.800 0.105 0.000 1.113 361 F CA 1.505 59.551 58.000 0.077 0.000 1.214 361 F CB -0.316 38.741 39.000 0.095 0.000 0.978 361 F HN -0.040 nan 8.300 nan 0.000 0.474 362 L N -0.011 121.158 121.223 -0.091 0.000 2.046 362 L HA -0.220 4.123 4.340 0.004 0.000 0.208 362 L C 2.198 179.084 176.870 0.026 0.000 1.077 362 L CA 1.415 56.226 54.840 -0.049 0.000 0.747 362 L CB -0.954 41.201 42.059 0.159 0.000 0.896 362 L HN 0.103 nan 8.230 nan 0.000 0.432 363 D N -0.093 120.366 120.400 0.097 0.000 2.123 363 D HA -0.215 4.428 4.640 0.004 0.000 0.196 363 D C 2.307 178.644 176.300 0.062 0.000 0.992 363 D CA 1.231 55.347 54.000 0.193 0.000 0.833 363 D CB -0.147 40.850 40.800 0.329 0.000 0.954 363 D HN 0.408 nan 8.370 nan 0.000 0.455 364 Q N -0.964 118.799 119.800 -0.062 0.000 2.079 364 Q HA -0.160 4.182 4.340 0.004 0.000 0.200 364 Q C 2.052 177.850 176.000 -0.337 0.000 0.974 364 Q CA 0.929 56.657 55.803 -0.126 0.000 0.840 364 Q CB -0.212 28.499 28.738 -0.046 0.000 0.898 364 Q HN 0.387 nan 8.270 nan 0.000 0.430 365 Y N -0.065 119.781 120.300 -0.758 0.000 2.145 365 Y HA -0.296 4.256 4.550 0.004 0.000 0.286 365 Y C 1.647 177.074 175.900 -0.789 0.000 1.145 365 Y CA 1.593 58.970 58.100 -1.205 0.000 1.148 365 Y CB -0.405 37.261 38.460 -1.324 0.000 0.981 365 Y HN 0.086 nan 8.280 nan 0.000 0.507 366 Y N -0.080 119.810 120.300 -0.683 0.000 2.293 366 Y HA -0.202 4.351 4.550 0.004 0.000 0.291 366 Y C 2.760 178.407 175.900 -0.421 0.000 1.137 366 Y CA 1.681 59.376 58.100 -0.674 0.000 1.202 366 Y CB -0.511 37.410 38.460 -0.898 0.000 0.990 366 Y HN 0.102 nan 8.280 nan 0.000 0.537 367 S N -0.454 115.176 115.700 -0.116 0.000 2.359 367 S HA -0.259 4.214 4.470 0.004 0.000 0.224 367 S C 2.285 176.779 174.600 -0.177 0.000 1.035 367 S CA 1.502 59.650 58.200 -0.087 0.000 1.018 367 S CB -0.802 62.329 63.200 -0.116 0.000 0.876 367 S HN 0.649 nan 8.310 nan 0.000 0.448 368 S N 2.731 118.268 115.700 -0.272 0.000 2.383 368 S HA -0.119 4.353 4.470 0.004 0.000 0.229 368 S C 1.697 176.151 174.600 -0.243 0.000 1.030 368 S CA 1.333 59.412 58.200 -0.201 0.000 1.002 368 S CB -0.923 62.185 63.200 -0.153 0.000 0.829 368 S HN 0.735 nan 8.310 nan 0.000 0.467 369 I N -2.459 117.851 120.570 -0.434 0.000 3.810 369 I HA 0.326 4.499 4.170 0.004 0.000 0.322 369 I C -0.302 175.700 176.117 -0.192 0.000 1.288 369 I CA -0.425 60.666 61.300 -0.347 0.000 1.143 369 I CB -0.301 37.376 38.000 -0.538 0.000 1.012 369 I HN -0.072 nan 8.210 nan 0.000 0.423 370 K N 1.755 122.075 120.400 -0.133 0.000 3.096 370 K HA -0.166 4.156 4.320 0.004 0.000 0.266 370 K C -0.116 176.477 176.600 -0.012 0.000 1.043 370 K CA 0.473 56.730 56.287 -0.051 0.000 0.758 370 K CB -1.762 30.716 32.500 -0.038 0.000 1.260 370 K HN 0.578 nan 8.250 nan 0.000 0.481 371 R N -0.143 120.361 120.500 0.007 0.000 2.642 371 R HA 0.183 4.525 4.340 0.004 0.000 0.435 371 R C 0.007 176.388 176.300 0.134 0.000 1.046 371 R CA -0.534 55.618 56.100 0.087 0.000 1.103 371 R CB -0.088 30.297 30.300 0.141 0.000 1.425 371 R HN 0.184 nan 8.270 nan 0.000 0.586 372 F N 1.522 121.462 119.950 -0.018 0.000 2.578 372 F HA 0.226 4.756 4.527 0.004 0.000 0.381 372 F C 1.448 177.335 175.800 0.145 0.000 1.069 372 F CA 1.847 59.865 58.000 0.030 0.000 1.231 372 F CB 0.636 39.631 39.000 -0.010 0.000 1.086 372 F HN 0.566 nan 8.300 nan 0.000 0.564 373 G N 3.210 111.903 108.800 -0.178 0.000 2.179 373 G HA2 -0.298 3.665 3.960 0.004 0.000 0.260 373 G HA3 -0.298 3.665 3.960 0.004 0.000 0.260 373 G C 0.328 175.152 174.900 -0.127 0.000 0.977 373 G CA 0.325 45.261 45.100 -0.274 0.000 0.641 373 G HN 1.171 nan 8.290 nan 0.000 0.533 374 S N -0.569 115.103 115.700 -0.047 0.000 2.596 374 S HA 0.438 4.910 4.470 0.004 0.000 0.260 374 S C 1.416 175.958 174.600 -0.097 0.000 1.336 374 S CA 0.628 58.805 58.200 -0.038 0.000 0.993 374 S CB 1.596 64.808 63.200 0.019 0.000 0.923 374 S HN 0.442 nan 8.310 nan 0.000 0.567 375 K N 0.679 121.039 120.400 -0.068 0.000 2.063 375 K HA -0.154 4.168 4.320 0.004 0.000 0.208 375 K C 2.311 178.860 176.600 -0.084 0.000 1.048 375 K CA 1.374 57.614 56.287 -0.078 0.000 0.928 375 K CB -0.903 31.572 32.500 -0.043 0.000 0.713 375 K HN 0.776 nan 8.250 nan 0.000 0.442 376 A N 0.465 123.262 122.820 -0.038 0.000 1.940 376 A HA -0.240 4.083 4.320 0.004 0.000 0.219 376 A C 2.021 179.497 177.584 -0.180 0.000 1.176 376 A CA 1.810 53.847 52.037 -0.001 0.000 0.631 376 A CB -0.887 18.200 19.000 0.146 0.000 0.814 376 A HN 0.613 nan 8.150 nan 0.000 0.446 377 H N -1.476 117.244 119.070 -0.582 0.000 2.299 377 H HA -0.105 4.453 4.556 0.004 0.000 0.302 377 H C 2.055 177.015 175.328 -0.614 0.000 1.078 377 H CA 1.444 56.799 56.048 -1.155 0.000 1.323 377 H CB -0.074 29.115 29.762 -0.955 0.000 1.381 377 H HN 0.313 nan 8.280 nan 0.000 0.498 378 M N 1.000 120.334 119.600 -0.444 0.000 2.108 378 M HA -0.156 4.326 4.480 0.004 0.000 0.261 378 M C 1.620 177.789 176.300 -0.218 0.000 1.066 378 M CA 1.209 56.281 55.300 -0.379 0.000 1.107 378 M CB -0.791 31.640 32.600 -0.283 0.000 1.356 378 M HN 0.355 nan 8.290 nan 0.000 0.406 379 D N -0.501 119.807 120.400 -0.154 0.000 2.117 379 D HA -0.134 4.509 4.640 0.004 0.000 0.198 379 D C 2.105 178.377 176.300 -0.047 0.000 0.982 379 D CA 0.989 54.941 54.000 -0.079 0.000 0.828 379 D CB -0.283 40.491 40.800 -0.043 0.000 0.967 379 D HN 0.147 nan 8.370 nan 0.000 0.464 380 R N 0.843 121.314 120.500 -0.048 0.000 2.081 380 R HA -0.019 4.323 4.340 0.004 0.000 0.235 380 R C 2.286 178.602 176.300 0.027 0.000 1.131 380 R CA 0.929 57.047 56.100 0.030 0.000 0.960 380 R CB -0.811 29.562 30.300 0.122 0.000 0.856 380 R HN 0.179 nan 8.270 nan 0.000 0.436 381 L N 0.165 121.370 121.223 -0.029 0.000 2.012 381 L HA -0.185 4.157 4.340 0.004 0.000 0.210 381 L C 2.573 179.495 176.870 0.087 0.000 1.073 381 L CA 2.121 56.987 54.840 0.044 0.000 0.748 381 L CB -0.666 41.367 42.059 -0.044 0.000 0.891 381 L HN 0.407 nan 8.230 nan 0.000 0.431 382 E N 0.442 120.634 120.200 -0.014 0.000 2.038 382 E HA -0.310 4.043 4.350 0.004 0.000 0.195 382 E C 2.127 178.707 176.600 -0.034 0.000 1.000 382 E CA 1.689 58.061 56.400 -0.048 0.000 0.803 382 E CB -0.063 29.597 29.700 -0.067 0.000 0.750 382 E HN 0.433 nan 8.360 nan 0.000 0.448 383 E N -0.168 120.029 120.200 -0.006 0.000 2.085 383 E HA -0.194 4.159 4.350 0.004 0.000 0.194 383 E C 2.115 178.731 176.600 0.027 0.000 0.994 383 E CA 1.485 57.893 56.400 0.013 0.000 0.801 383 E CB 0.097 29.818 29.700 0.035 0.000 0.743 383 E HN 0.214 nan 8.360 nan 0.000 0.453 384 V N 1.728 121.664 119.914 0.037 0.000 2.307 384 V HA -0.269 3.854 4.120 0.004 0.000 0.245 384 V C 2.399 178.503 176.094 0.017 0.000 1.045 384 V CA 2.029 64.327 62.300 -0.004 0.000 1.024 384 V CB -0.834 30.907 31.823 -0.136 0.000 0.651 384 V HN 0.439 nan 8.190 nan 0.000 0.449 385 N N 0.098 118.811 118.700 0.023 0.000 2.061 385 N HA -0.261 4.481 4.740 0.004 0.000 0.193 385 N C 1.924 177.313 175.510 -0.202 0.000 1.030 385 N CA 1.659 54.516 53.050 -0.321 0.000 0.856 385 N CB -0.036 38.063 38.487 -0.648 0.000 1.023 385 N HN 0.484 nan 8.380 nan 0.000 0.424 386 K N 0.541 120.871 120.400 -0.118 0.000 2.097 386 K HA -0.135 4.188 4.320 0.004 0.000 0.205 386 K C 1.941 178.524 176.600 -0.028 0.000 1.050 386 K CA 0.920 57.162 56.287 -0.075 0.000 0.938 386 K CB -0.066 32.404 32.500 -0.051 0.000 0.718 386 K HN 0.311 nan 8.250 nan 0.000 0.442 387 E N 1.058 121.264 120.200 0.009 0.000 2.072 387 E HA -0.148 4.205 4.350 0.004 0.000 0.191 387 E C 1.929 178.569 176.600 0.067 0.000 0.985 387 E CA 0.804 57.237 56.400 0.055 0.000 0.801 387 E CB 0.070 29.837 29.700 0.111 0.000 0.750 387 E HN 0.209 nan 8.360 nan 0.000 0.452 388 I N 1.420 122.030 120.570 0.067 0.000 2.142 388 I HA -0.305 3.868 4.170 0.004 0.000 0.240 388 I C 2.463 178.598 176.117 0.030 0.000 1.078 388 I CA 1.823 63.172 61.300 0.083 0.000 1.343 388 I CB -0.533 37.529 38.000 0.103 0.000 1.046 388 I HN 0.231 nan 8.210 nan 0.000 0.405 389 E N 0.335 120.523 120.200 -0.020 0.000 2.204 389 E HA -0.222 4.131 4.350 0.004 0.000 0.195 389 E C 2.104 178.696 176.600 -0.014 0.000 0.990 389 E CA 1.603 57.983 56.400 -0.032 0.000 0.821 389 E CB -0.297 29.361 29.700 -0.070 0.000 0.750 389 E HN 0.358 nan 8.360 nan 0.000 0.477 390 S N 0.005 115.702 115.700 -0.005 0.000 2.404 390 S HA -0.057 4.415 4.470 0.004 0.000 0.223 390 S C 2.025 176.632 174.600 0.011 0.000 1.040 390 S CA 1.291 59.492 58.200 0.001 0.000 0.957 390 S CB -0.162 63.039 63.200 0.002 0.000 0.826 390 S HN 0.532 nan 8.310 nan 0.000 0.491 391 T N -3.323 111.246 114.554 0.024 0.000 3.004 391 T HA 0.395 4.748 4.350 0.004 0.000 0.266 391 T C 0.699 175.417 174.700 0.030 0.000 0.986 391 T CA 0.825 62.941 62.100 0.026 0.000 0.902 391 T CB 0.131 69.019 68.868 0.034 0.000 1.118 391 T HN 0.291 nan 8.240 nan 0.000 0.522 392 S N -0.543 115.181 115.700 0.041 0.000 2.765 392 S HA -0.143 4.329 4.470 0.004 0.000 0.266 392 S C 0.304 174.947 174.600 0.072 0.000 1.302 392 S CA 1.422 59.650 58.200 0.046 0.000 1.274 392 S CB -1.969 61.247 63.200 0.026 0.000 1.559 392 S HN 0.996 nan 8.310 nan 0.000 0.658 393 T N -0.547 114.063 114.554 0.094 0.000 2.618 393 T HA 0.740 5.093 4.350 0.004 0.000 0.293 393 T C -1.897 172.949 174.700 0.244 0.000 1.093 393 T CA -0.004 62.169 62.100 0.121 0.000 1.061 393 T CB 1.524 70.395 68.868 0.005 0.000 1.498 393 T HN 0.689 nan 8.240 nan 0.000 0.494 394 Y N -0.702 119.604 120.300 0.010 0.000 2.689 394 Y HA 0.784 5.336 4.550 0.004 0.000 0.333 394 Y C -1.445 174.468 175.900 0.021 0.000 1.208 394 Y CA -1.276 56.842 58.100 0.029 0.000 1.055 394 Y CB 0.983 39.482 38.460 0.064 0.000 1.304 394 Y HN 0.345 nan 8.280 nan 0.000 0.455 395 Q N 2.340 122.175 119.800 0.059 0.000 2.282 395 Q HA 0.483 4.825 4.340 0.004 0.000 0.260 395 Q C -0.949 175.098 176.000 0.079 0.000 0.964 395 Q CA -0.773 55.020 55.803 -0.017 0.000 0.880 395 Q CB 2.747 31.507 28.738 0.036 0.000 1.286 395 Q HN 0.791 nan 8.270 nan 0.000 0.445 396 L N 2.304 123.537 121.223 0.017 0.000 2.371 396 L HA 0.235 4.578 4.340 0.004 0.000 0.272 396 L C 0.723 177.631 176.870 0.062 0.000 1.124 396 L CA -0.607 54.286 54.840 0.089 0.000 0.816 396 L CB 0.389 42.476 42.059 0.046 0.000 1.129 396 L HN 0.200 nan 8.230 nan 0.000 0.448 397 K N 1.647 122.083 120.400 0.060 0.000 2.319 397 K HA 0.007 4.329 4.320 0.004 0.000 0.265 397 K C 0.523 177.112 176.600 -0.018 0.000 1.000 397 K CA -0.211 56.088 56.287 0.019 0.000 0.943 397 K CB 0.569 33.072 32.500 0.006 0.000 0.950 397 K HN 0.456 nan 8.250 nan 0.000 0.485 398 D N 0.857 121.247 120.400 -0.016 0.000 2.149 398 D HA -0.180 4.462 4.640 0.004 0.000 0.194 398 D C 1.672 177.952 176.300 -0.034 0.000 1.001 398 D CA 2.307 56.289 54.000 -0.029 0.000 0.849 398 D CB -0.255 40.535 40.800 -0.016 0.000 0.939 398 D HN 0.753 nan 8.370 nan 0.000 0.449 399 T N -1.286 113.247 114.554 -0.036 0.000 2.788 399 T HA -0.130 4.222 4.350 0.004 0.000 0.268 399 T C 1.811 176.451 174.700 -0.099 0.000 1.044 399 T CA 1.203 63.288 62.100 -0.025 0.000 1.139 399 T CB -0.361 68.512 68.868 0.009 0.000 0.867 399 T HN 0.219 nan 8.240 nan 0.000 0.454 400 E N 0.760 120.810 120.200 -0.250 0.000 2.107 400 E HA 0.066 4.418 4.350 0.004 0.000 0.191 400 E C 2.067 178.735 176.600 0.112 0.000 0.982 400 E CA 0.677 56.936 56.400 -0.235 0.000 0.809 400 E CB -0.271 29.353 29.700 -0.128 0.000 0.756 400 E HN 0.299 nan 8.360 nan 0.000 0.459 401 L N 1.012 122.237 121.223 0.002 0.000 2.017 401 L HA -0.173 4.169 4.340 0.004 0.000 0.208 401 L C 2.024 178.875 176.870 -0.031 0.000 1.073 401 L CA 1.554 56.348 54.840 -0.076 0.000 0.745 401 L CB -0.169 41.797 42.059 -0.155 0.000 0.894 401 L HN 0.111 nan 8.230 nan 0.000 0.432 402 I N -1.868 118.713 120.570 0.017 0.000 2.142 402 I HA -0.344 3.828 4.170 0.004 0.000 0.240 402 I C 2.367 178.585 176.117 0.167 0.000 1.078 402 I CA 1.722 63.050 61.300 0.047 0.000 1.343 402 I CB -0.523 37.500 38.000 0.038 0.000 1.046 402 I HN 0.336 nan 8.210 nan 0.000 0.405 403 Y N 1.705 122.091 120.300 0.143 0.000 2.114 403 Y HA -0.268 4.284 4.550 0.004 0.000 0.282 403 Y C 2.375 178.472 175.900 0.330 0.000 1.165 403 Y CA 1.814 60.081 58.100 0.278 0.000 1.148 403 Y CB -0.849 37.774 38.460 0.273 0.000 0.972 403 Y HN 0.112 nan 8.280 nan 0.000 0.504 404 G N -0.332 108.674 108.800 0.343 0.000 2.421 404 G HA2 -0.261 3.702 3.960 0.004 0.000 0.216 404 G HA3 -0.261 3.702 3.960 0.004 0.000 0.216 404 G C 1.803 176.690 174.900 -0.022 0.000 1.171 404 G CA 1.080 46.290 45.100 0.183 0.000 0.775 404 G HN 0.631 nan 8.290 nan 0.000 0.543 405 A N 0.756 123.550 122.820 -0.044 0.000 1.898 405 A HA 0.028 4.351 4.320 0.004 0.000 0.216 405 A C 2.290 179.921 177.584 0.079 0.000 1.181 405 A CA 1.965 53.966 52.037 -0.061 0.000 0.620 405 A CB -0.381 18.585 19.000 -0.058 0.000 0.819 405 A HN 0.364 nan 8.150 nan 0.000 0.442 406 K N -1.297 119.195 120.400 0.153 0.000 2.103 406 K HA -0.209 4.113 4.320 0.004 0.000 0.207 406 K C 1.919 178.590 176.600 0.119 0.000 1.048 406 K CA 1.936 58.389 56.287 0.276 0.000 0.930 406 K CB -0.297 32.400 32.500 0.329 0.000 0.716 406 K HN 0.666 nan 8.250 nan 0.000 0.444 407 H N -0.571 118.424 119.070 -0.125 0.000 2.436 407 H HA 0.090 4.648 4.556 0.004 0.000 0.294 407 H C 1.843 177.046 175.328 -0.209 0.000 1.048 407 H CA 1.039 56.908 56.048 -0.298 0.000 1.353 407 H CB -0.018 29.463 29.762 -0.468 0.000 1.414 407 H HN 0.241 nan 8.280 nan 0.000 0.536 408 A N 0.499 123.245 122.820 -0.123 0.000 1.908 408 A HA -0.218 4.105 4.320 0.004 0.000 0.218 408 A C 2.041 179.646 177.584 0.035 0.000 1.181 408 A CA 1.579 53.441 52.037 -0.291 0.000 0.627 408 A CB -0.953 17.493 19.000 -0.923 0.000 0.818 408 A HN 0.601 nan 8.150 nan 0.000 0.445 409 W N 0.736 122.042 121.300 0.010 0.000 2.378 409 W HA -0.109 4.553 4.660 0.004 0.000 0.313 409 W C 2.366 178.834 176.519 -0.084 0.000 1.197 409 W CA 1.474 58.848 57.345 0.048 0.000 1.304 409 W CB -0.827 28.653 29.460 0.034 0.000 1.148 409 W HN 0.352 nan 8.180 nan 0.000 0.494 410 R N 0.220 120.610 120.500 -0.184 0.000 2.133 410 R HA -0.224 4.119 4.340 0.004 0.000 0.247 410 R C 1.461 177.572 176.300 -0.315 0.000 1.151 410 R CA 1.953 57.702 56.100 -0.587 0.000 0.971 410 R CB -0.570 28.959 30.300 -1.284 0.000 0.866 410 R HN 0.143 nan 8.270 nan 0.000 0.447 411 N N -0.122 118.467 118.700 -0.186 0.000 2.398 411 N HA 0.032 4.774 4.740 0.004 0.000 0.188 411 N C -0.556 174.920 175.510 -0.058 0.000 1.122 411 N CA 0.525 53.502 53.050 -0.121 0.000 0.866 411 N CB 0.748 39.177 38.487 -0.096 0.000 0.970 411 N HN 0.150 nan 8.380 nan 0.000 0.462 412 A N 1.011 123.844 122.820 0.022 0.000 2.539 412 A HA 0.207 4.529 4.320 0.004 0.000 0.306 412 A C 1.409 178.993 177.584 -0.000 0.000 1.392 412 A CA -0.349 51.713 52.037 0.041 0.000 1.060 412 A CB -0.149 18.933 19.000 0.136 0.000 1.134 412 A HN 0.247 nan 8.150 nan 0.000 0.542 413 S N 2.616 118.279 115.700 -0.063 0.000 2.442 413 S HA -0.155 4.317 4.470 0.004 0.000 0.236 413 S C 1.449 176.016 174.600 -0.055 0.000 1.007 413 S CA 1.070 59.233 58.200 -0.062 0.000 0.965 413 S CB -0.223 62.905 63.200 -0.120 0.000 0.773 413 S HN 0.743 nan 8.310 nan 0.000 0.504 414 R N -0.286 120.151 120.500 -0.104 0.000 2.310 414 R HA 0.256 4.598 4.340 0.004 0.000 0.202 414 R C 0.161 176.481 176.300 0.032 0.000 0.933 414 R CA 0.046 56.096 56.100 -0.083 0.000 1.054 414 R CB -0.161 29.907 30.300 -0.386 0.000 0.985 414 R HN 0.445 nan 8.270 nan 0.000 0.489 415 C N 0.308 119.614 119.300 0.011 0.000 2.255 415 C HA 0.245 4.708 4.460 0.004 0.000 0.326 415 C C 1.817 176.775 174.990 -0.054 0.000 1.258 415 C CA -0.721 58.326 59.018 0.049 0.000 1.676 415 C CB 0.671 28.509 27.740 0.164 0.000 2.314 415 C HN 0.266 nan 8.230 nan 0.000 0.509 416 V N 5.867 125.709 119.914 -0.120 0.000 3.461 416 V HA 0.198 4.320 4.120 0.004 0.000 0.267 416 V C 1.785 177.904 176.094 0.041 0.000 1.186 416 V CA 2.128 64.261 62.300 -0.279 0.000 1.154 416 V CB -0.099 31.584 31.823 -0.233 0.000 0.802 416 V HN 1.080 nan 8.190 nan 0.000 0.474 417 G N -0.805 108.057 108.800 0.104 0.000 3.371 417 G HA2 0.055 4.018 3.960 0.004 0.000 0.248 417 G HA3 0.055 4.018 3.960 0.004 0.000 0.248 417 G C 1.265 176.209 174.900 0.073 0.000 1.161 417 G CA -0.329 44.845 45.100 0.122 0.000 0.796 417 G HN 0.416 nan 8.290 nan 0.000 0.539 418 R N -0.222 120.277 120.500 -0.001 0.000 2.280 418 R HA 0.160 4.503 4.340 0.004 0.000 0.207 418 R C 2.067 177.890 176.300 -0.795 0.000 1.043 418 R CA 0.014 55.861 56.100 -0.421 0.000 1.006 418 R CB -0.161 30.005 30.300 -0.223 0.000 0.885 418 R HN 0.441 nan 8.270 nan 0.000 0.467 419 I N 1.108 121.313 120.570 -0.609 0.000 2.399 419 I HA -0.314 3.858 4.170 0.004 0.000 0.254 419 I C 1.424 177.339 176.117 -0.337 0.000 1.146 419 I CA 1.461 62.487 61.300 -0.457 0.000 1.412 419 I CB 0.165 38.121 38.000 -0.073 0.000 1.076 419 I HN 0.206 nan 8.210 nan 0.000 0.432 420 Q N 0.293 119.856 119.800 -0.397 0.000 2.360 420 Q HA -0.096 4.247 4.340 0.004 0.000 0.202 420 Q C 1.615 177.120 176.000 -0.824 0.000 0.915 420 Q CA 0.493 56.064 55.803 -0.387 0.000 0.943 420 Q CB -0.178 28.505 28.738 -0.091 0.000 1.064 420 Q HN 0.810 nan 8.270 nan 0.000 0.511 421 W N 1.151 121.705 121.300 -1.243 0.000 2.325 421 W HA -0.201 4.461 4.660 0.004 0.000 0.299 421 W C 1.295 177.461 176.519 -0.588 0.000 1.215 421 W CA 1.540 57.988 57.345 -1.495 0.000 1.244 421 W CB -1.138 27.650 29.460 -1.119 0.000 1.140 421 W HN 0.155 nan 8.180 nan 0.000 0.523 422 S N 0.606 115.459 115.700 -1.411 0.000 2.527 422 S HA 0.053 4.526 4.470 0.004 0.000 0.222 422 S C 0.626 174.937 174.600 -0.481 0.000 0.985 422 S CA 0.179 57.651 58.200 -1.213 0.000 0.921 422 S CB -0.386 61.892 63.200 -1.537 0.000 0.772 422 S HN 0.232 nan 8.310 nan 0.000 0.529 423 K N 1.347 121.567 120.400 -0.300 0.000 2.357 423 K HA 0.537 4.859 4.320 0.004 0.000 0.251 423 K C -1.477 175.202 176.600 0.133 0.000 1.069 423 K CA -0.406 55.843 56.287 -0.063 0.000 0.994 423 K CB 1.092 33.584 32.500 -0.013 0.000 1.411 423 K HN 0.205 nan 8.250 nan 0.000 0.450 424 L N 2.147 123.435 121.223 0.107 0.000 2.516 424 L HA 0.262 4.604 4.340 0.004 0.000 0.267 424 L C -1.341 175.513 176.870 -0.026 0.000 0.957 424 L CA -0.519 54.411 54.840 0.150 0.000 0.860 424 L CB 2.001 44.219 42.059 0.266 0.000 1.265 424 L HN 0.368 nan 8.230 nan 0.000 0.403 425 Q N 2.935 122.668 119.800 -0.112 0.000 2.295 425 Q HA 0.545 4.888 4.340 0.004 0.000 0.259 425 Q C -1.456 174.199 176.000 -0.575 0.000 0.976 425 Q CA -0.006 55.554 55.803 -0.404 0.000 0.923 425 Q CB 1.184 29.584 28.738 -0.564 0.000 1.185 425 Q HN 0.542 nan 8.270 nan 0.000 0.410 426 V N 6.230 125.809 119.914 -0.557 0.000 2.347 426 V HA 0.389 4.511 4.120 0.004 0.000 0.280 426 V C -0.756 174.994 176.094 -0.574 0.000 1.021 426 V CA -0.557 61.481 62.300 -0.437 0.000 0.847 426 V CB 0.377 32.064 31.823 -0.227 0.000 0.990 426 V HN 0.634 nan 8.190 nan 0.000 0.444 427 F N 2.661 122.490 119.950 -0.203 0.000 2.405 427 F HA 0.376 4.905 4.527 0.004 0.000 0.355 427 F C 0.543 176.188 175.800 -0.259 0.000 1.121 427 F CA -0.987 56.894 58.000 -0.197 0.000 1.112 427 F CB 0.971 39.874 39.000 -0.162 0.000 1.126 427 F HN 0.407 nan 8.300 nan 0.000 0.481 428 D N 3.220 123.590 120.400 -0.050 0.000 2.365 428 D HA 0.357 5.000 4.640 0.004 0.000 0.237 428 D C 0.124 176.244 176.300 -0.300 0.000 1.190 428 D CA 0.086 53.982 54.000 -0.173 0.000 0.867 428 D CB 1.128 41.872 40.800 -0.093 0.000 1.050 428 D HN 0.621 nan 8.370 nan 0.000 0.491 429 A N 4.549 127.001 122.820 -0.614 0.000 2.713 429 A HA 0.161 4.484 4.320 0.004 0.000 0.296 429 A C 1.534 178.805 177.584 -0.521 0.000 1.255 429 A CA -0.388 51.015 52.037 -1.057 0.000 0.955 429 A CB -0.001 17.836 19.000 -1.937 0.000 1.149 429 A HN 0.528 nan 8.150 nan 0.000 0.538 430 R N 0.452 120.784 120.500 -0.282 0.000 2.316 430 R HA -0.057 4.286 4.340 0.004 0.000 0.202 430 R C 0.580 176.830 176.300 -0.083 0.000 1.029 430 R CA 1.105 57.112 56.100 -0.156 0.000 1.018 430 R CB 0.050 30.308 30.300 -0.070 0.000 0.888 430 R HN 0.644 nan 8.270 nan 0.000 0.471 431 D N -0.764 119.620 120.400 -0.026 0.000 2.339 431 D HA -0.055 4.588 4.640 0.004 0.000 0.217 431 D C 0.286 176.668 176.300 0.137 0.000 1.050 431 D CA -0.278 53.762 54.000 0.067 0.000 0.856 431 D CB -0.445 40.419 40.800 0.107 0.000 0.922 431 D HN -0.005 nan 8.370 nan 0.000 0.518 432 C N 1.290 120.664 119.300 0.124 0.000 2.644 432 C HA 0.470 4.933 4.460 0.004 0.000 0.417 432 C C 1.842 177.024 174.990 0.318 0.000 1.304 432 C CA 0.717 59.909 59.018 0.289 0.000 2.035 432 C CB 0.029 28.000 27.740 0.386 0.000 2.673 432 C HN 0.568 nan 8.230 nan 0.000 0.602 433 T N 0.424 115.206 114.554 0.380 0.000 2.966 433 T HA 0.259 4.612 4.350 0.004 0.000 0.254 433 T C 0.370 175.261 174.700 0.317 0.000 0.961 433 T CA 0.643 62.980 62.100 0.394 0.000 0.915 433 T CB -0.124 68.888 68.868 0.240 0.000 1.186 433 T HN 0.893 nan 8.240 nan 0.000 0.505 434 T N -1.698 113.025 114.554 0.281 0.000 2.901 434 T HA 0.810 5.162 4.350 0.004 0.000 0.293 434 T C 1.417 176.221 174.700 0.175 0.000 1.084 434 T CA -0.203 62.009 62.100 0.187 0.000 1.008 434 T CB 1.516 70.504 68.868 0.200 0.000 1.170 434 T HN 0.104 nan 8.240 nan 0.000 0.509 435 A N 0.244 123.145 122.820 0.135 0.000 1.902 435 A HA -0.041 4.281 4.320 0.004 0.000 0.217 435 A C 1.981 179.553 177.584 -0.021 0.000 1.181 435 A CA 1.917 54.009 52.037 0.092 0.000 0.623 435 A CB -1.526 17.586 19.000 0.187 0.000 0.818 435 A HN 1.013 nan 8.150 nan 0.000 0.443 436 H N -0.613 118.526 119.070 0.115 0.000 2.352 436 H HA -0.058 4.501 4.556 0.004 0.000 0.299 436 H C 2.364 177.696 175.328 0.008 0.000 1.097 436 H CA 1.702 57.752 56.048 0.004 0.000 1.311 436 H CB -0.382 29.474 29.762 0.158 0.000 1.377 436 H HN 0.489 nan 8.280 nan 0.000 0.504 437 G N -0.035 108.895 108.800 0.216 0.000 2.418 437 G HA2 -0.258 3.705 3.960 0.004 0.000 0.217 437 G HA3 -0.258 3.705 3.960 0.004 0.000 0.217 437 G C 1.622 176.702 174.900 0.300 0.000 1.158 437 G CA 1.028 46.271 45.100 0.239 0.000 0.771 437 G HN 0.289 nan 8.290 nan 0.000 0.545 438 M N -0.493 119.223 119.600 0.194 0.000 2.086 438 M HA 0.036 4.519 4.480 0.004 0.000 0.261 438 M C 2.324 178.675 176.300 0.085 0.000 1.067 438 M CA 1.336 56.693 55.300 0.095 0.000 1.116 438 M CB -0.470 31.953 32.600 -0.295 0.000 1.348 438 M HN 0.287 nan 8.290 nan 0.000 0.407 439 F N 1.361 121.105 119.950 -0.343 0.000 2.095 439 F HA -0.315 4.214 4.527 0.004 0.000 0.298 439 F C 2.126 177.814 175.800 -0.186 0.000 1.104 439 F CA 2.075 59.796 58.000 -0.464 0.000 1.232 439 F CB -0.264 38.022 39.000 -1.190 0.000 0.987 439 F HN 0.169 nan 8.300 nan 0.000 0.475 440 N N -0.528 118.019 118.700 -0.255 0.000 2.084 440 N HA -0.250 4.492 4.740 0.004 0.000 0.190 440 N C 1.812 177.176 175.510 -0.245 0.000 1.030 440 N CA 1.992 54.854 53.050 -0.313 0.000 0.849 440 N CB -0.727 37.654 38.487 -0.177 0.000 1.012 440 N HN 0.475 nan 8.380 nan 0.000 0.423 441 Y N 0.346 120.604 120.300 -0.070 0.000 2.151 441 Y HA -0.133 4.420 4.550 0.004 0.000 0.284 441 Y C 2.141 177.989 175.900 -0.086 0.000 1.166 441 Y CA 1.231 59.301 58.100 -0.049 0.000 1.163 441 Y CB -0.110 38.413 38.460 0.105 0.000 0.974 441 Y HN 0.139 nan 8.280 nan 0.000 0.511 442 I N -1.687 118.949 120.570 0.110 0.000 2.286 442 I HA -0.320 3.853 4.170 0.004 0.000 0.245 442 I C 2.299 178.332 176.117 -0.141 0.000 1.104 442 I CA 0.708 62.005 61.300 -0.005 0.000 1.397 442 I CB -0.455 37.548 38.000 0.006 0.000 1.072 442 I HN 0.301 nan 8.210 nan 0.000 0.417 443 C N 0.924 120.033 119.300 -0.320 0.000 2.413 443 C HA -0.161 4.302 4.460 0.004 0.000 0.276 443 C C 2.629 177.515 174.990 -0.173 0.000 1.248 443 C CA 0.971 59.801 59.018 -0.313 0.000 1.742 443 C CB -1.429 26.003 27.740 -0.514 0.000 2.017 443 C HN 0.557 nan 8.230 nan 0.000 0.481 444 N N -0.152 118.432 118.700 -0.192 0.000 2.120 444 N HA -0.136 4.606 4.740 0.004 0.000 0.188 444 N C 1.464 176.880 175.510 -0.158 0.000 1.024 444 N CA 1.515 54.447 53.050 -0.197 0.000 0.852 444 N CB -0.901 37.405 38.487 -0.303 0.000 1.003 444 N HN 0.782 nan 8.380 nan 0.000 0.424 445 H N 0.311 119.223 119.070 -0.263 0.000 2.321 445 H HA -0.012 4.547 4.556 0.004 0.000 0.300 445 H C 1.803 177.161 175.328 0.051 0.000 1.087 445 H CA 1.377 57.352 56.048 -0.122 0.000 1.319 445 H CB 0.120 29.862 29.762 -0.033 0.000 1.379 445 H HN -0.098 nan 8.280 nan 0.000 0.501 446 V N 1.016 121.069 119.914 0.232 0.000 2.343 446 V HA -0.244 3.878 4.120 0.004 0.000 0.247 446 V C 2.534 178.706 176.094 0.131 0.000 1.051 446 V CA 2.244 64.643 62.300 0.165 0.000 1.036 446 V CB -0.509 31.326 31.823 0.021 0.000 0.654 446 V HN 0.422 nan 8.190 nan 0.000 0.451 447 K N -0.931 119.515 120.400 0.078 0.000 2.025 447 K HA -0.220 4.103 4.320 0.004 0.000 0.207 447 K C 2.276 178.930 176.600 0.090 0.000 1.049 447 K CA 1.783 58.103 56.287 0.056 0.000 0.933 447 K CB -0.361 32.148 32.500 0.015 0.000 0.714 447 K HN 0.508 nan 8.250 nan 0.000 0.438 448 Y N 0.800 121.112 120.300 0.020 0.000 2.128 448 Y HA -0.248 4.304 4.550 0.004 0.000 0.284 448 Y C 1.949 177.913 175.900 0.107 0.000 1.154 448 Y CA 1.905 60.049 58.100 0.072 0.000 1.149 448 Y CB -0.375 38.160 38.460 0.125 0.000 0.976 448 Y HN 0.166 nan 8.280 nan 0.000 0.505 449 A N -0.785 122.181 122.820 0.243 0.000 1.898 449 A HA -0.135 4.188 4.320 0.004 0.000 0.216 449 A C 2.205 179.837 177.584 0.080 0.000 1.181 449 A CA 2.072 54.215 52.037 0.177 0.000 0.620 449 A CB -1.281 17.893 19.000 0.289 0.000 0.819 449 A HN 0.512 nan 8.150 nan 0.000 0.442 450 T N -0.117 114.488 114.554 0.086 0.000 2.708 450 T HA -0.138 4.215 4.350 0.004 0.000 0.266 450 T C 1.111 175.812 174.700 0.001 0.000 1.037 450 T CA 1.453 63.592 62.100 0.065 0.000 1.146 450 T CB -0.429 68.480 68.868 0.067 0.000 0.865 450 T HN 0.646 nan 8.240 nan 0.000 0.435 451 N N 1.064 119.733 118.700 -0.051 0.000 2.727 451 N HA -0.224 4.519 4.740 0.004 0.000 0.249 451 N C -0.276 175.203 175.510 -0.051 0.000 1.048 451 N CA 0.730 53.725 53.050 -0.092 0.000 0.714 451 N CB -1.508 36.882 38.487 -0.161 0.000 0.959 451 N HN 0.584 nan 8.380 nan 0.000 0.544 452 K N -2.605 117.779 120.400 -0.027 0.000 3.020 452 K HA -0.249 4.074 4.320 0.004 0.000 0.266 452 K C 1.078 177.662 176.600 -0.027 0.000 1.067 452 K CA 1.082 57.355 56.287 -0.023 0.000 0.780 452 K CB -1.789 30.694 32.500 -0.027 0.000 1.220 452 K HN 0.962 nan 8.250 nan 0.000 0.483 453 G N 0.696 109.486 108.800 -0.016 0.000 2.278 453 G HA2 -0.294 3.669 3.960 0.004 0.000 0.210 453 G HA3 -0.294 3.669 3.960 0.004 0.000 0.210 453 G C -0.126 174.761 174.900 -0.023 0.000 1.000 453 G CA 0.073 45.163 45.100 -0.016 0.000 0.635 453 G HN 0.443 nan 8.290 nan 0.000 0.495 454 N N 1.493 120.166 118.700 -0.045 0.000 2.968 454 N HA 0.408 5.151 4.740 0.004 0.000 0.271 454 N C 0.056 175.531 175.510 -0.059 0.000 1.174 454 N CA -0.680 52.325 53.050 -0.075 0.000 1.096 454 N CB -0.090 38.348 38.487 -0.081 0.000 1.403 454 N HN 0.098 nan 8.380 nan 0.000 0.522 455 L N 2.622 123.835 121.223 -0.016 0.000 2.485 455 L HA 0.149 4.491 4.340 0.004 0.000 0.275 455 L C 0.670 177.655 176.870 0.192 0.000 1.207 455 L CA 0.774 55.687 54.840 0.122 0.000 0.855 455 L CB 0.380 42.614 42.059 0.292 0.000 1.114 455 L HN 0.415 nan 8.230 nan 0.000 0.485 456 R N 1.480 122.097 120.500 0.195 0.000 2.561 456 R HA 0.449 4.792 4.340 0.004 0.000 0.297 456 R C -0.540 175.926 176.300 0.277 0.000 0.969 456 R CA -0.698 55.540 56.100 0.231 0.000 0.879 456 R CB 1.641 31.942 30.300 0.003 0.000 1.178 456 R HN 0.543 nan 8.270 nan 0.000 0.445 457 S N 1.467 117.336 115.700 0.281 0.000 2.533 457 S HA 0.435 4.907 4.470 0.004 0.000 0.282 457 S C -0.249 174.396 174.600 0.074 0.000 1.304 457 S CA -0.197 58.064 58.200 0.102 0.000 1.063 457 S CB 1.109 64.337 63.200 0.046 0.000 0.881 457 S HN 0.690 nan 8.310 nan 0.000 0.493 458 A N 2.894 125.703 122.820 -0.020 0.000 2.606 458 A HA 0.833 5.155 4.320 0.004 0.000 0.293 458 A C -1.202 176.340 177.584 -0.068 0.000 1.082 458 A CA -0.676 51.273 52.037 -0.147 0.000 0.685 458 A CB 1.197 20.038 19.000 -0.265 0.000 1.284 458 A HN 0.798 nan 8.150 nan 0.000 0.408 459 I N 0.357 120.898 120.570 -0.048 0.000 2.686 459 I HA 0.663 4.836 4.170 0.004 0.000 0.295 459 I C -1.016 175.196 176.117 0.159 0.000 1.114 459 I CA -0.132 61.269 61.300 0.168 0.000 1.038 459 I CB 2.435 40.506 38.000 0.119 0.000 1.238 459 I HN 0.604 nan 8.210 nan 0.000 0.420 460 T N 7.694 122.391 114.554 0.239 0.000 2.807 460 T HA 0.587 4.939 4.350 0.004 0.000 0.279 460 T C -0.444 174.081 174.700 -0.291 0.000 0.993 460 T CA -0.254 61.835 62.100 -0.018 0.000 0.970 460 T CB 1.049 69.899 68.868 -0.029 0.000 0.950 460 T HN 0.306 nan 8.240 nan 0.000 0.441 461 I N 3.916 124.208 120.570 -0.464 0.000 2.382 461 I HA 0.405 4.578 4.170 0.004 0.000 0.285 461 I C -0.636 175.170 176.117 -0.519 0.000 1.007 461 I CA -0.671 60.382 61.300 -0.411 0.000 1.142 461 I CB 0.790 38.531 38.000 -0.433 0.000 1.289 461 I HN 0.462 nan 8.210 nan 0.000 0.453 462 F N 6.597 126.471 119.950 -0.126 0.000 2.368 462 F HA 0.456 4.986 4.527 0.004 0.000 0.315 462 F C -1.880 173.792 175.800 -0.214 0.000 1.145 462 F CA -2.328 55.520 58.000 -0.254 0.000 1.095 462 F CB -0.021 38.871 39.000 -0.180 0.000 1.286 462 F HN 0.215 nan 8.300 nan 0.000 0.530 463 P HA -0.008 nan 4.420 nan 0.000 0.265 463 P C -0.984 176.260 177.300 -0.093 0.000 1.187 463 P CA -0.208 62.735 63.100 -0.261 0.000 0.766 463 P CB 0.233 31.604 31.700 -0.548 0.000 0.820 464 Q N 2.972 122.679 119.800 -0.156 0.000 2.454 464 Q HA 0.108 4.451 4.340 0.004 0.000 0.247 464 Q C 0.148 176.030 176.000 -0.198 0.000 1.028 464 Q CA -0.533 54.993 55.803 -0.461 0.000 0.910 464 Q CB 0.685 28.854 28.738 -0.949 0.000 1.276 464 Q HN 0.323 nan 8.270 nan 0.000 0.489 465 R N 0.586 120.972 120.500 -0.189 0.000 2.640 465 R HA -0.020 4.323 4.340 0.004 0.000 0.270 465 R C 0.275 176.533 176.300 -0.070 0.000 1.024 465 R CA 1.127 57.191 56.100 -0.060 0.000 1.085 465 R CB 0.505 30.767 30.300 -0.063 0.000 0.963 465 R HN 0.973 nan 8.270 nan 0.000 0.426 466 T N -0.638 113.918 114.554 0.003 0.000 3.571 466 T HA 0.017 4.370 4.350 0.004 0.000 0.217 466 T C 0.816 175.522 174.700 0.010 0.000 0.925 466 T CA 0.280 62.373 62.100 -0.012 0.000 1.376 466 T CB -0.199 68.658 68.868 -0.017 0.000 1.375 466 T HN 0.722 nan 8.240 nan 0.000 0.404 467 D N 0.650 121.084 120.400 0.057 0.000 2.363 467 D HA 0.330 4.972 4.640 0.004 0.000 0.214 467 D C 1.588 177.931 176.300 0.073 0.000 1.093 467 D CA 0.476 54.516 54.000 0.066 0.000 0.837 467 D CB -0.314 40.539 40.800 0.088 0.000 0.948 467 D HN 0.895 nan 8.370 nan 0.000 0.507 468 G N 0.919 109.764 108.800 0.076 0.000 2.184 468 G HA2 -0.389 3.574 3.960 0.004 0.000 0.264 468 G HA3 -0.389 3.574 3.960 0.004 0.000 0.264 468 G C 1.044 175.970 174.900 0.044 0.000 0.975 468 G CA 0.542 45.672 45.100 0.049 0.000 0.642 468 G HN 0.459 nan 8.290 nan 0.000 0.536 469 K N -0.657 119.794 120.400 0.085 0.000 2.367 469 K HA 0.228 4.550 4.320 0.004 0.000 0.194 469 K C 0.681 177.145 176.600 -0.227 0.000 1.027 469 K CA 0.401 56.664 56.287 -0.040 0.000 1.075 469 K CB 0.282 32.765 32.500 -0.028 0.000 0.845 469 K HN 0.532 nan 8.250 nan 0.000 0.529 470 H N 0.166 119.246 119.070 0.017 0.000 2.549 470 H HA 0.179 4.738 4.556 0.004 0.000 0.253 470 H C -1.091 174.258 175.328 0.034 0.000 1.170 470 H CA -0.773 55.283 56.048 0.014 0.000 0.943 470 H CB 0.217 30.003 29.762 0.041 0.000 1.849 470 H HN -0.019 nan 8.280 nan 0.000 0.603 471 D N 0.364 120.821 120.400 0.096 0.000 2.414 471 D HA 0.028 4.671 4.640 0.004 0.000 0.242 471 D C -0.031 176.321 176.300 0.087 0.000 1.129 471 D CA 0.216 54.303 54.000 0.145 0.000 0.885 471 D CB 0.542 41.401 40.800 0.099 0.000 1.198 471 D HN 0.099 nan 8.370 nan 0.000 0.437 472 F N 2.316 122.304 119.950 0.063 0.000 2.420 472 F HA 0.331 4.860 4.527 0.004 0.000 0.352 472 F C 1.037 176.867 175.800 0.049 0.000 1.108 472 F CA -0.119 57.900 58.000 0.032 0.000 1.162 472 F CB 0.639 39.659 39.000 0.033 0.000 1.118 472 F HN -0.150 nan 8.300 nan 0.000 0.510 473 R N 2.167 122.765 120.500 0.165 0.000 2.604 473 R HA 0.507 4.850 4.340 0.004 0.000 0.281 473 R C -1.615 174.814 176.300 0.216 0.000 1.020 473 R CA -0.967 55.245 56.100 0.187 0.000 0.899 473 R CB 1.976 32.385 30.300 0.181 0.000 1.205 473 R HN 0.340 nan 8.270 nan 0.000 0.450 474 V N 3.056 123.077 119.914 0.177 0.000 2.364 474 V HA 0.134 4.257 4.120 0.004 0.000 0.272 474 V C 0.448 176.714 176.094 0.287 0.000 1.036 474 V CA -0.378 62.037 62.300 0.191 0.000 0.880 474 V CB 1.088 32.964 31.823 0.088 0.000 0.991 474 V HN 0.737 nan 8.190 nan 0.000 0.460 475 W N 2.242 123.590 121.300 0.080 0.000 2.436 475 W HA 0.034 4.697 4.660 0.004 0.000 0.284 475 W C 1.102 177.672 176.519 0.085 0.000 1.225 475 W CA -0.288 57.186 57.345 0.216 0.000 1.271 475 W CB -0.623 29.088 29.460 0.418 0.000 1.114 475 W HN 0.526 nan 8.180 nan 0.000 0.559 476 N N 0.259 118.991 118.700 0.053 0.000 2.407 476 N HA -0.031 4.712 4.740 0.004 0.000 0.250 476 N C 1.329 176.661 175.510 -0.295 0.000 1.236 476 N CA 1.002 53.744 53.050 -0.513 0.000 0.879 476 N CB 0.631 38.933 38.487 -0.308 0.000 1.088 476 N HN -0.061 nan 8.380 nan 0.000 0.450 477 S N 1.034 116.525 115.700 -0.347 0.000 2.414 477 S HA -0.026 4.447 4.470 0.004 0.000 0.227 477 S C 0.300 174.794 174.600 -0.176 0.000 1.022 477 S CA 0.562 58.656 58.200 -0.177 0.000 0.958 477 S CB 0.087 63.230 63.200 -0.095 0.000 0.797 477 S HN 0.651 nan 8.310 nan 0.000 0.493 478 Q N -0.429 119.245 119.800 -0.210 0.000 2.397 478 Q HA 0.526 4.869 4.340 0.004 0.000 0.275 478 Q C 0.277 176.126 176.000 -0.251 0.000 1.090 478 Q CA -0.520 55.156 55.803 -0.212 0.000 0.809 478 Q CB 2.071 30.727 28.738 -0.137 0.000 1.362 478 Q HN 0.113 nan 8.270 nan 0.000 0.431 479 L N 0.794 121.868 121.223 -0.248 0.000 2.079 479 L HA -0.055 4.288 4.340 0.004 0.000 0.210 479 L C 0.502 177.209 176.870 -0.271 0.000 1.081 479 L CA 1.388 56.094 54.840 -0.223 0.000 0.752 479 L CB -0.092 41.836 42.059 -0.219 0.000 0.896 479 L HN 0.510 nan 8.230 nan 0.000 0.433 480 I N -0.328 119.991 120.570 -0.419 0.000 2.418 480 I HA 0.371 4.543 4.170 0.004 0.000 0.287 480 I C -0.301 175.205 176.117 -1.019 0.000 1.008 480 I CA -0.331 60.564 61.300 -0.675 0.000 1.104 480 I CB 1.596 39.137 38.000 -0.765 0.000 1.264 480 I HN 0.048 nan 8.210 nan 0.000 0.438 481 R N 4.194 124.234 120.500 -0.766 0.000 2.692 481 R HA 0.464 4.807 4.340 0.004 0.000 0.269 481 R C -1.727 174.319 176.300 -0.423 0.000 1.030 481 R CA -1.050 54.701 56.100 -0.581 0.000 0.882 481 R CB 2.473 32.643 30.300 -0.218 0.000 1.250 481 R HN 0.382 nan 8.270 nan 0.000 0.465 482 Y N 0.440 120.775 120.300 0.059 0.000 2.310 482 Y HA 0.416 4.969 4.550 0.004 0.000 0.326 482 Y C 0.931 176.897 175.900 0.110 0.000 1.151 482 Y CA -0.599 57.593 58.100 0.154 0.000 1.195 482 Y CB 1.311 39.968 38.460 0.328 0.000 1.210 482 Y HN 0.626 nan 8.280 nan 0.000 0.483 483 A N 1.970 124.941 122.820 0.252 0.000 2.466 483 A HA 0.503 4.826 4.320 0.004 0.000 0.238 483 A C 0.543 178.025 177.584 -0.170 0.000 1.074 483 A CA 0.405 52.438 52.037 -0.006 0.000 0.774 483 A CB -0.284 18.735 19.000 0.031 0.000 1.015 483 A HN 0.901 nan 8.150 nan 0.000 0.498 484 G N -0.392 108.187 108.800 -0.368 0.000 2.542 484 G HA2 0.590 4.553 3.960 0.004 0.000 0.311 484 G HA3 0.590 4.553 3.960 0.004 0.000 0.311 484 G C -1.434 173.179 174.900 -0.478 0.000 1.298 484 G CA -0.345 44.566 45.100 -0.316 0.000 0.973 484 G HN 0.566 nan 8.290 nan 0.000 0.487 485 Y N 0.687 121.006 120.300 0.032 0.000 2.329 485 Y HA 0.437 4.990 4.550 0.004 0.000 0.328 485 Y C 0.296 176.196 175.900 0.001 0.000 0.992 485 Y CA -1.056 57.057 58.100 0.023 0.000 1.151 485 Y CB 2.568 41.041 38.460 0.021 0.000 1.150 485 Y HN 0.465 nan 8.280 nan 0.000 0.450 486 K N 3.381 123.859 120.400 0.130 0.000 2.297 486 K HA 0.224 4.546 4.320 0.004 0.000 0.286 486 K C -0.393 176.249 176.600 0.070 0.000 1.053 486 K CA -0.245 56.085 56.287 0.072 0.000 0.940 486 K CB 0.559 33.084 32.500 0.042 0.000 1.019 486 K HN 0.506 nan 8.250 nan 0.000 0.475 487 Q N 4.344 124.172 119.800 0.047 0.000 2.221 487 Q HA 0.197 4.539 4.340 0.004 0.000 0.242 487 Q C -1.717 174.292 176.000 0.014 0.000 0.940 487 Q CA -2.043 53.776 55.803 0.026 0.000 0.896 487 Q CB 0.664 29.411 28.738 0.015 0.000 1.226 487 Q HN 0.478 nan 8.270 nan 0.000 0.463 488 P HA -0.172 nan 4.420 nan 0.000 0.218 488 P C 0.467 177.767 177.300 0.001 0.000 1.148 488 P CA 1.439 64.540 63.100 0.001 0.000 0.822 488 P CB 0.156 31.852 31.700 -0.006 0.000 0.784 489 D N -1.877 118.523 120.400 -0.000 0.000 2.363 489 D HA 0.069 4.712 4.640 0.004 0.000 0.226 489 D C 1.435 177.737 176.300 0.003 0.000 1.020 489 D CA 0.711 54.711 54.000 -0.000 0.000 0.892 489 D CB -0.903 39.896 40.800 -0.003 0.000 0.900 489 D HN 0.247 nan 8.370 nan 0.000 0.531 490 G N -0.115 108.690 108.800 0.007 0.000 2.217 490 G HA2 -0.302 3.661 3.960 0.004 0.000 0.246 490 G HA3 -0.302 3.661 3.960 0.004 0.000 0.246 490 G C 0.498 175.404 174.900 0.011 0.000 0.990 490 G CA 0.442 45.547 45.100 0.009 0.000 0.627 490 G HN 0.875 nan 8.290 nan 0.000 0.522 491 S N -0.176 115.529 115.700 0.010 0.000 2.600 491 S HA 0.657 5.129 4.470 0.004 0.000 0.265 491 S C 0.081 174.690 174.600 0.016 0.000 1.325 491 S CA 0.773 58.979 58.200 0.010 0.000 1.002 491 S CB 1.763 64.967 63.200 0.007 0.000 0.921 491 S HN 0.684 nan 8.310 nan 0.000 0.554 492 T N 1.998 116.558 114.554 0.011 0.000 2.829 492 T HA 0.530 4.882 4.350 0.004 0.000 0.280 492 T C -0.890 173.821 174.700 0.018 0.000 0.999 492 T CA -0.565 61.544 62.100 0.016 0.000 0.983 492 T CB 1.177 70.036 68.868 -0.014 0.000 0.968 492 T HN 0.595 nan 8.240 nan 0.000 0.446 493 L N 3.316 124.585 121.223 0.077 0.000 2.295 493 L HA 0.759 5.101 4.340 0.004 0.000 0.285 493 L C 0.685 177.625 176.870 0.117 0.000 1.035 493 L CA 1.048 55.946 54.840 0.098 0.000 0.806 493 L CB 0.072 42.212 42.059 0.135 0.000 1.214 493 L HN 0.992 nan 8.230 nan 0.000 0.426 494 G N 4.076 112.873 108.800 -0.005 0.000 2.512 494 G HA2 -0.239 3.723 3.960 0.004 0.000 0.240 494 G HA3 -0.239 3.723 3.960 0.004 0.000 0.240 494 G C -0.662 173.989 174.900 -0.416 0.000 1.246 494 G CA 0.039 45.087 45.100 -0.087 0.000 0.919 494 G HN 0.860 nan 8.290 nan 0.000 0.577 495 D N 1.675 121.909 120.400 -0.277 0.000 2.339 495 D HA 0.513 5.155 4.640 0.004 0.000 0.241 495 D C -0.890 175.315 176.300 -0.159 0.000 1.183 495 D CA -1.872 51.921 54.000 -0.345 0.000 0.859 495 D CB 1.296 42.196 40.800 0.166 0.000 1.067 495 D HN 0.006 nan 8.370 nan 0.000 0.484 496 P HA -0.057 nan 4.420 nan 0.000 0.222 496 P C 0.958 178.256 177.300 -0.003 0.000 1.147 496 P CA 0.703 63.763 63.100 -0.068 0.000 0.790 496 P CB 0.222 31.888 31.700 -0.057 0.000 0.780 497 A N -0.052 122.788 122.820 0.035 0.000 2.024 497 A HA -0.168 4.155 4.320 0.004 0.000 0.220 497 A C 1.719 179.355 177.584 0.087 0.000 1.164 497 A CA 1.550 53.636 52.037 0.081 0.000 0.643 497 A CB -0.956 18.122 19.000 0.130 0.000 0.806 497 A HN 0.168 nan 8.150 nan 0.000 0.451 498 N N -0.569 118.173 118.700 0.071 0.000 2.238 498 N HA 0.146 4.888 4.740 0.004 0.000 0.222 498 N C 1.149 176.677 175.510 0.031 0.000 1.133 498 N CA 0.238 53.339 53.050 0.085 0.000 0.854 498 N CB 0.575 39.126 38.487 0.106 0.000 1.041 498 N HN 0.202 nan 8.380 nan 0.000 0.510 499 V N 1.170 121.080 119.914 -0.006 0.000 2.252 499 V HA -0.287 3.835 4.120 0.004 0.000 0.249 499 V C 2.606 178.669 176.094 -0.052 0.000 1.056 499 V CA 1.899 64.174 62.300 -0.043 0.000 1.022 499 V CB -0.380 31.432 31.823 -0.018 0.000 0.641 499 V HN 0.387 nan 8.190 nan 0.000 0.445 500 Q N -1.188 118.590 119.800 -0.037 0.000 2.079 500 Q HA -0.230 4.112 4.340 0.004 0.000 0.200 500 Q C 2.191 178.046 176.000 -0.242 0.000 0.974 500 Q CA 2.142 57.873 55.803 -0.121 0.000 0.840 500 Q CB -0.189 28.496 28.738 -0.088 0.000 0.898 500 Q HN 0.636 nan 8.270 nan 0.000 0.430 501 F N 0.983 120.740 119.950 -0.321 0.000 2.102 501 F HA -0.185 4.345 4.527 0.004 0.000 0.298 501 F C 2.154 177.815 175.800 -0.233 0.000 1.105 501 F CA 1.937 59.718 58.000 -0.364 0.000 1.239 501 F CB -0.560 38.324 39.000 -0.193 0.000 0.991 501 F HN 0.009 nan 8.300 nan 0.000 0.474 502 T N 0.192 114.638 114.554 -0.179 0.000 2.699 502 T HA -0.253 4.099 4.350 0.004 0.000 0.268 502 T C 1.726 176.326 174.700 -0.167 0.000 1.036 502 T CA 1.995 63.972 62.100 -0.206 0.000 1.147 502 T CB -0.408 68.349 68.868 -0.184 0.000 0.862 502 T HN 0.422 nan 8.240 nan 0.000 0.446 503 E N 0.346 120.450 120.200 -0.159 0.000 2.072 503 E HA -0.037 4.316 4.350 0.004 0.000 0.191 503 E C 2.212 178.710 176.600 -0.170 0.000 0.985 503 E CA 0.821 57.154 56.400 -0.113 0.000 0.801 503 E CB -0.255 29.385 29.700 -0.100 0.000 0.750 503 E HN 0.477 nan 8.360 nan 0.000 0.452 504 I N 0.712 121.105 120.570 -0.295 0.000 2.179 504 I HA -0.345 3.828 4.170 0.004 0.000 0.242 504 I C 2.443 178.389 176.117 -0.285 0.000 1.088 504 I CA 0.755 61.882 61.300 -0.288 0.000 1.357 504 I CB -0.307 37.480 38.000 -0.356 0.000 1.051 504 I HN 0.269 nan 8.210 nan 0.000 0.409 505 C N 0.816 119.848 119.300 -0.446 0.000 2.413 505 C HA -0.190 4.273 4.460 0.004 0.000 0.276 505 C C 2.727 177.693 174.990 -0.039 0.000 1.236 505 C CA 0.759 59.569 59.018 -0.348 0.000 1.735 505 C CB -0.913 26.498 27.740 -0.548 0.000 2.031 505 C HN 0.435 nan 8.230 nan 0.000 0.474 506 I N 0.389 120.998 120.570 0.065 0.000 2.163 506 I HA -0.300 3.873 4.170 0.004 0.000 0.243 506 I C 2.772 178.894 176.117 0.008 0.000 1.085 506 I CA 1.855 63.224 61.300 0.115 0.000 1.347 506 I CB -0.671 37.397 38.000 0.112 0.000 1.044 506 I HN 0.485 nan 8.210 nan 0.000 0.408 507 Q N 0.484 120.254 119.800 -0.050 0.000 2.096 507 Q HA -0.262 4.081 4.340 0.004 0.000 0.204 507 Q C 2.123 178.068 176.000 -0.092 0.000 0.982 507 Q CA 1.422 57.175 55.803 -0.084 0.000 0.850 507 Q CB 0.076 28.743 28.738 -0.119 0.000 0.901 507 Q HN 0.445 nan 8.270 nan 0.000 0.422 508 Q N -1.204 118.539 119.800 -0.095 0.000 2.369 508 Q HA 0.024 4.366 4.340 0.004 0.000 0.206 508 Q C 1.117 177.075 176.000 -0.069 0.000 0.963 508 Q CA 1.209 56.954 55.803 -0.096 0.000 0.894 508 Q CB 0.735 29.398 28.738 -0.125 0.000 0.965 508 Q HN 0.627 nan 8.270 nan 0.000 0.475 509 G N -0.795 107.990 108.800 -0.024 0.000 2.198 509 G HA2 -0.183 3.779 3.960 0.004 0.000 0.156 509 G HA3 -0.183 3.779 3.960 0.004 0.000 0.156 509 G C -0.614 174.321 174.900 0.059 0.000 1.012 509 G CA -0.363 44.732 45.100 -0.008 0.000 0.692 509 G HN 0.233 nan 8.290 nan 0.000 0.492 510 W N 3.694 124.928 121.300 -0.110 0.000 2.264 510 W HA 0.558 5.220 4.660 0.004 0.000 0.331 510 W C 0.149 176.641 176.519 -0.046 0.000 1.364 510 W CA -0.470 56.826 57.345 -0.081 0.000 1.253 510 W CB 0.689 30.101 29.460 -0.082 0.000 1.215 510 W HN -0.071 nan 8.180 nan 0.000 0.561 511 K N 6.367 126.519 120.400 -0.413 0.000 2.284 511 K HA 0.426 4.748 4.320 0.004 0.000 0.287 511 K C -0.131 175.847 176.600 -1.037 0.000 1.081 511 K CA -0.260 55.715 56.287 -0.519 0.000 0.910 511 K CB 0.499 32.814 32.500 -0.309 0.000 1.088 511 K HN 0.475 nan 8.250 nan 0.000 0.478 512 A N 5.027 127.318 122.820 -0.882 0.000 2.320 512 A HA 0.397 4.720 4.320 0.004 0.000 0.287 512 A C -1.436 175.819 177.584 -0.549 0.000 1.181 512 A CA -1.173 50.247 52.037 -1.030 0.000 0.831 512 A CB 0.356 19.124 19.000 -0.387 0.000 1.102 512 A HN 0.379 nan 8.150 nan 0.000 0.513 513 P HA -0.039 nan 4.420 nan 0.000 0.223 513 P C -0.058 177.105 177.300 -0.229 0.000 1.151 513 P CA 0.302 63.276 63.100 -0.210 0.000 0.787 513 P CB 0.050 31.718 31.700 -0.054 0.000 0.788 514 R N -1.400 118.883 120.500 -0.361 0.000 3.267 514 R HA -0.104 4.239 4.340 0.004 0.000 0.254 514 R C 0.657 176.777 176.300 -0.300 0.000 0.993 514 R CA 0.244 55.903 56.100 -0.734 0.000 0.670 514 R CB -2.406 27.474 30.300 -0.700 0.000 1.125 514 R HN 0.350 nan 8.270 nan 0.000 0.434 515 G N -0.593 108.198 108.800 -0.014 0.000 2.887 515 G HA2 0.416 4.379 3.960 0.004 0.000 0.277 515 G HA3 0.416 4.379 3.960 0.004 0.000 0.277 515 G C 0.221 175.212 174.900 0.152 0.000 1.346 515 G CA -0.533 44.607 45.100 0.066 0.000 1.058 515 G HN 0.214 nan 8.290 nan 0.000 0.535 516 R N -1.678 118.848 120.500 0.045 0.000 2.200 516 R HA 0.225 4.568 4.340 0.004 0.000 0.208 516 R C -0.170 175.838 176.300 -0.485 0.000 1.033 516 R CA 0.669 56.666 56.100 -0.173 0.000 1.000 516 R CB -0.075 30.061 30.300 -0.273 0.000 0.906 516 R HN 0.333 nan 8.270 nan 0.000 0.462 517 F N 0.946 120.944 119.950 0.079 0.000 2.627 517 F HA 0.276 4.806 4.527 0.004 0.000 0.344 517 F C -1.167 174.756 175.800 0.205 0.000 1.505 517 F CA -1.174 56.703 58.000 -0.206 0.000 1.111 517 F CB 0.973 39.630 39.000 -0.572 0.000 1.585 517 F HN -0.183 nan 8.300 nan 0.000 0.582 518 D N 1.741 122.453 120.400 0.520 0.000 2.313 518 D HA 0.223 4.865 4.640 0.004 0.000 0.239 518 D C 0.157 176.798 176.300 0.569 0.000 1.142 518 D CA -0.064 54.262 54.000 0.543 0.000 0.847 518 D CB 2.298 43.456 40.800 0.597 0.000 1.082 518 D HN -0.040 nan 8.370 nan 0.000 0.480 519 V N 3.599 123.778 119.914 0.442 0.000 2.540 519 V HA -0.030 4.093 4.120 0.004 0.000 0.297 519 V C 1.029 177.189 176.094 0.110 0.000 1.024 519 V CA -0.206 62.200 62.300 0.177 0.000 1.105 519 V CB 0.028 31.911 31.823 0.099 0.000 0.938 519 V HN 0.357 nan 8.190 nan 0.000 0.482 520 L N 8.401 129.577 121.223 -0.077 0.000 2.467 520 L HA 0.276 4.618 4.340 0.004 0.000 0.270 520 L C -1.659 175.034 176.870 -0.295 0.000 1.205 520 L CA -1.246 53.397 54.840 -0.328 0.000 0.828 520 L CB 0.404 42.363 42.059 -0.167 0.000 1.101 520 L HN 0.487 nan 8.230 nan 0.000 0.479 521 P HA 0.159 nan 4.420 nan 0.000 0.276 521 P C -0.898 176.348 177.300 -0.090 0.000 1.244 521 P CA -0.468 62.455 63.100 -0.295 0.000 0.801 521 P CB 0.734 32.123 31.700 -0.518 0.000 1.006 522 L N 1.469 122.717 121.223 0.042 0.000 2.380 522 L HA 0.226 4.569 4.340 0.004 0.000 0.273 522 L C 0.539 177.485 176.870 0.126 0.000 1.138 522 L CA -0.565 54.357 54.840 0.137 0.000 0.832 522 L CB 0.152 42.344 42.059 0.222 0.000 1.124 522 L HN 0.264 nan 8.230 nan 0.000 0.454 523 L N 5.425 126.760 121.223 0.186 0.000 2.319 523 L HA 0.549 4.891 4.340 0.004 0.000 0.281 523 L C -0.916 175.965 176.870 0.019 0.000 1.005 523 L CA -0.031 54.837 54.840 0.048 0.000 0.828 523 L CB 1.165 43.275 42.059 0.086 0.000 1.227 523 L HN 0.381 nan 8.230 nan 0.000 0.415 524 L N 4.901 126.085 121.223 -0.066 0.000 2.381 524 L HA 0.551 4.894 4.340 0.004 0.000 0.274 524 L C -0.596 176.172 176.870 -0.170 0.000 0.988 524 L CA -0.516 54.302 54.840 -0.036 0.000 0.824 524 L CB 2.012 44.117 42.059 0.076 0.000 1.263 524 L HN 0.600 nan 8.230 nan 0.000 0.410 525 Q N 3.045 122.748 119.800 -0.161 0.000 2.348 525 Q HA 0.725 5.067 4.340 0.004 0.000 0.265 525 Q C -1.294 174.545 176.000 -0.268 0.000 0.998 525 Q CA -0.556 55.118 55.803 -0.215 0.000 0.831 525 Q CB 2.063 30.764 28.738 -0.062 0.000 1.251 525 Q HN 0.761 nan 8.270 nan 0.000 0.456 526 A N 4.298 126.885 122.820 -0.388 0.000 2.318 526 A HA 0.377 4.700 4.320 0.004 0.000 0.324 526 A C 0.218 177.282 177.584 -0.866 0.000 1.170 526 A CA -0.357 51.171 52.037 -0.849 0.000 0.810 526 A CB 0.674 19.416 19.000 -0.428 0.000 1.198 526 A HN 1.117 nan 8.150 nan 0.000 0.484 527 N N 0.977 118.813 118.700 -1.441 0.000 2.747 527 N HA -0.246 4.497 4.740 0.004 0.000 0.249 527 N C 0.983 176.364 175.510 -0.215 0.000 1.107 527 N CA 1.435 54.166 53.050 -0.531 0.000 0.707 527 N CB -0.710 37.653 38.487 -0.206 0.000 1.054 527 N HN 2.225 nan 8.380 nan 0.000 0.555 528 G N -1.221 107.440 108.800 -0.231 0.000 2.184 528 G HA2 -0.316 3.647 3.960 0.004 0.000 0.264 528 G HA3 -0.316 3.647 3.960 0.004 0.000 0.264 528 G C 0.144 175.002 174.900 -0.071 0.000 0.975 528 G CA 0.519 45.539 45.100 -0.134 0.000 0.642 528 G HN 0.562 nan 8.290 nan 0.000 0.536 529 N N 1.266 119.891 118.700 -0.126 0.000 2.424 529 N HA 0.296 5.038 4.740 0.004 0.000 0.257 529 N C -0.045 175.386 175.510 -0.131 0.000 1.250 529 N CA -0.269 52.730 53.050 -0.084 0.000 0.946 529 N CB 0.317 38.746 38.487 -0.096 0.000 1.175 529 N HN 0.170 nan 8.380 nan 0.000 0.477 530 D N 1.365 121.697 120.400 -0.113 0.000 2.472 530 D HA 0.076 4.718 4.640 0.004 0.000 0.237 530 D C -1.784 174.257 176.300 -0.432 0.000 1.141 530 D CA -0.315 53.492 54.000 -0.322 0.000 0.875 530 D CB 0.142 40.925 40.800 -0.029 0.000 1.192 530 D HN 0.291 nan 8.370 nan 0.000 0.450 531 P HA 0.193 nan 4.420 nan 0.000 0.276 531 P C -0.721 176.328 177.300 -0.418 0.000 1.252 531 P CA -0.358 62.334 63.100 -0.679 0.000 0.802 531 P CB 1.158 32.059 31.700 -1.330 0.000 1.035 532 E N 0.156 120.164 120.200 -0.320 0.000 2.288 532 E HA 0.474 4.826 4.350 0.004 0.000 0.268 532 E C -0.656 175.645 176.600 -0.499 0.000 0.885 532 E CA -0.938 55.241 56.400 -0.368 0.000 0.767 532 E CB 1.742 31.238 29.700 -0.339 0.000 1.220 532 E HN 0.328 nan 8.360 nan 0.000 0.427 533 L N 2.525 123.359 121.223 -0.649 0.000 2.350 533 L HA 0.496 4.838 4.340 0.004 0.000 0.275 533 L C -0.945 175.313 176.870 -1.021 0.000 1.099 533 L CA -0.241 54.253 54.840 -0.576 0.000 0.808 533 L CB 0.315 42.161 42.059 -0.355 0.000 1.149 533 L HN 0.460 nan 8.230 nan 0.000 0.442 534 F N 0.716 120.476 119.950 -0.316 0.000 2.596 534 F HA 0.298 4.827 4.527 0.004 0.000 0.311 534 F C -0.171 175.463 175.800 -0.276 0.000 1.116 534 F CA -0.663 57.029 58.000 -0.513 0.000 0.957 534 F CB 1.739 40.111 39.000 -1.047 0.000 1.250 534 F HN 0.345 nan 8.300 nan 0.000 0.444 535 Q N 3.825 123.612 119.800 -0.023 0.000 2.274 535 Q HA 0.500 4.842 4.340 0.004 0.000 0.256 535 Q C -0.591 175.574 176.000 0.275 0.000 0.927 535 Q CA -0.525 55.351 55.803 0.121 0.000 0.939 535 Q CB 1.033 29.859 28.738 0.147 0.000 1.201 535 Q HN 0.713 nan 8.270 nan 0.000 0.426 536 I N 6.606 127.355 120.570 0.298 0.000 2.710 536 I HA 0.038 4.210 4.170 0.004 0.000 0.286 536 I C -1.917 174.331 176.117 0.220 0.000 1.181 536 I CA -1.698 59.786 61.300 0.307 0.000 1.430 536 I CB 0.415 38.502 38.000 0.144 0.000 1.367 536 I HN 0.489 nan 8.210 nan 0.000 0.577 537 P HA 0.051 nan 4.420 nan 0.000 0.263 537 P C -2.047 175.316 177.300 0.104 0.000 1.195 537 P CA -0.939 62.248 63.100 0.146 0.000 0.762 537 P CB 0.133 31.899 31.700 0.111 0.000 0.799 538 P HA -0.212 nan 4.420 nan 0.000 0.217 538 P C 1.349 178.691 177.300 0.070 0.000 1.148 538 P CA 1.326 64.481 63.100 0.091 0.000 0.828 538 P CB -0.198 31.560 31.700 0.097 0.000 0.783 539 E N -0.436 119.800 120.200 0.061 0.000 2.333 539 E HA -0.140 4.212 4.350 0.004 0.000 0.198 539 E C 1.375 177.997 176.600 0.037 0.000 1.007 539 E CA 1.036 57.462 56.400 0.045 0.000 0.845 539 E CB -0.925 28.798 29.700 0.039 0.000 0.766 539 E HN 0.211 nan 8.360 nan 0.000 0.507 540 L N 1.001 122.247 121.223 0.039 0.000 2.446 540 L HA 0.075 4.418 4.340 0.004 0.000 0.219 540 L C 0.691 177.580 176.870 0.032 0.000 1.116 540 L CA 0.426 55.283 54.840 0.028 0.000 0.844 540 L CB 0.324 42.391 42.059 0.012 0.000 0.970 540 L HN -0.097 nan 8.230 nan 0.000 0.457 541 V N 1.616 121.554 119.914 0.041 0.000 2.304 541 V HA 0.185 4.307 4.120 0.004 0.000 0.262 541 V C 0.047 176.175 176.094 0.057 0.000 1.061 541 V CA -0.815 61.510 62.300 0.041 0.000 0.872 541 V CB 0.944 32.788 31.823 0.036 0.000 1.077 541 V HN -0.009 nan 8.190 nan 0.000 0.480 542 L N 5.551 126.810 121.223 0.060 0.000 2.360 542 L HA 0.428 4.770 4.340 0.004 0.000 0.276 542 L C 0.176 177.083 176.870 0.063 0.000 1.121 542 L CA 0.794 55.661 54.840 0.046 0.000 0.845 542 L CB 0.362 42.441 42.059 0.034 0.000 1.143 542 L HN 0.655 nan 8.230 nan 0.000 0.452 543 E N 3.339 123.556 120.200 0.028 0.000 2.312 543 E HA 0.585 4.937 4.350 0.004 0.000 0.267 543 E C -1.495 175.059 176.600 -0.077 0.000 0.894 543 E CA -0.984 55.434 56.400 0.030 0.000 0.773 543 E CB 2.503 32.256 29.700 0.089 0.000 1.241 543 E HN 0.362 nan 8.360 nan 0.000 0.432 544 V N 3.104 122.942 119.914 -0.126 0.000 2.407 544 V HA 0.320 4.442 4.120 0.004 0.000 0.291 544 V C -2.347 173.718 176.094 -0.048 0.000 1.018 544 V CA -2.048 60.131 62.300 -0.202 0.000 0.842 544 V CB 1.281 32.757 31.823 -0.579 0.000 0.996 544 V HN 0.542 nan 8.190 nan 0.000 0.426 545 P HA 0.266 nan 4.420 nan 0.000 0.271 545 P C -0.746 176.604 177.300 0.083 0.000 1.216 545 P CA -0.143 62.967 63.100 0.016 0.000 0.771 545 P CB 0.749 32.458 31.700 0.015 0.000 0.864 546 I N 4.518 125.184 120.570 0.159 0.000 2.315 546 I HA 0.322 4.494 4.170 0.004 0.000 0.291 546 I C 1.127 177.442 176.117 0.329 0.000 1.006 546 I CA -0.351 61.109 61.300 0.267 0.000 1.265 546 I CB 0.292 38.539 38.000 0.412 0.000 1.387 546 I HN 0.441 nan 8.210 nan 0.000 0.475 547 R N 5.369 126.017 120.500 0.247 0.000 2.867 547 R HA 0.529 4.871 4.340 0.004 0.000 0.268 547 R C -1.182 175.176 176.300 0.096 0.000 1.014 547 R CA -0.689 55.569 56.100 0.264 0.000 0.946 547 R CB 2.029 32.464 30.300 0.225 0.000 1.208 547 R HN 0.588 nan 8.270 nan 0.000 0.477 548 H N 1.579 120.559 119.070 -0.151 0.000 2.495 548 H HA 0.308 4.867 4.556 0.004 0.000 0.348 548 H C -1.787 173.249 175.328 -0.486 0.000 1.113 548 H CA -2.046 53.739 56.048 -0.439 0.000 1.195 548 H CB 2.530 31.918 29.762 -0.623 0.000 1.521 548 H HN 0.312 nan 8.280 nan 0.000 0.509 549 P HA -0.087 nan 4.420 nan 0.000 0.218 549 P C 0.450 177.445 177.300 -0.507 0.000 1.149 549 P CA 1.319 63.728 63.100 -1.151 0.000 0.817 549 P CB 0.734 31.573 31.700 -1.434 0.000 0.785 550 K N -2.000 118.186 120.400 -0.357 0.000 2.313 550 K HA 0.139 4.462 4.320 0.004 0.000 0.197 550 K C 0.293 176.829 176.600 -0.108 0.000 1.061 550 K CA 0.167 56.304 56.287 -0.249 0.000 0.980 550 K CB 0.097 32.373 32.500 -0.372 0.000 0.888 550 K HN 0.018 nan 8.250 nan 0.000 0.502 551 F N 2.369 122.258 119.950 -0.103 0.000 2.375 551 F HA 0.108 4.637 4.527 0.004 0.000 0.362 551 F C 1.086 176.597 175.800 -0.481 0.000 1.129 551 F CA -1.707 55.964 58.000 -0.548 0.000 1.154 551 F CB 0.753 39.013 39.000 -1.234 0.000 1.205 551 F HN -0.014 nan 8.300 nan 0.000 0.513 552 D N 3.816 124.160 120.400 -0.093 0.000 2.224 552 D HA -0.163 4.480 4.640 0.004 0.000 0.205 552 D C 2.017 178.356 176.300 0.065 0.000 0.965 552 D CA 0.996 55.002 54.000 0.010 0.000 0.852 552 D CB -0.031 40.815 40.800 0.076 0.000 0.947 552 D HN 0.634 nan 8.370 nan 0.000 0.494 553 W N -0.578 120.821 121.300 0.164 0.000 2.699 553 W HA -0.039 4.623 4.660 0.004 0.000 0.249 553 W C 1.133 177.722 176.519 0.118 0.000 1.280 553 W CA -0.449 56.954 57.345 0.097 0.000 1.345 553 W CB -1.168 28.302 29.460 0.018 0.000 1.128 553 W HN -0.079 nan 8.180 nan 0.000 0.642 554 F N 3.850 123.688 119.950 -0.187 0.000 2.171 554 F HA -0.205 4.324 4.527 0.004 0.000 0.300 554 F C 2.715 178.585 175.800 0.116 0.000 1.090 554 F CA 2.888 60.846 58.000 -0.071 0.000 1.293 554 F CB -0.246 38.609 39.000 -0.242 0.000 1.013 554 F HN -0.141 nan 8.300 nan 0.000 0.486 555 K N -0.589 119.986 120.400 0.291 0.000 2.211 555 K HA -0.191 4.131 4.320 0.004 0.000 0.204 555 K C 1.021 177.702 176.600 0.134 0.000 1.047 555 K CA 1.922 58.337 56.287 0.213 0.000 0.935 555 K CB -0.618 31.982 32.500 0.167 0.000 0.728 555 K HN 0.229 nan 8.250 nan 0.000 0.452 556 D N 1.169 121.654 120.400 0.140 0.000 2.349 556 D HA 0.018 4.660 4.640 0.004 0.000 0.224 556 D C 1.698 178.030 176.300 0.054 0.000 1.029 556 D CA 0.415 54.477 54.000 0.103 0.000 0.879 556 D CB 0.116 40.991 40.800 0.125 0.000 0.906 556 D HN 0.281 nan 8.370 nan 0.000 0.528 557 L N 0.046 121.270 121.223 0.002 0.000 2.362 557 L HA 0.028 4.370 4.340 0.004 0.000 0.219 557 L C 1.621 178.488 176.870 -0.006 0.000 1.134 557 L CA 0.626 55.426 54.840 -0.067 0.000 0.807 557 L CB -0.464 41.442 42.059 -0.256 0.000 0.927 557 L HN 0.074 nan 8.230 nan 0.000 0.447 558 G N 0.770 109.589 108.800 0.032 0.000 2.198 558 G HA2 -0.283 3.680 3.960 0.004 0.000 0.260 558 G HA3 -0.283 3.680 3.960 0.004 0.000 0.260 558 G C 0.099 175.046 174.900 0.078 0.000 1.025 558 G CA -0.092 45.052 45.100 0.074 0.000 0.769 558 G HN 0.243 nan 8.290 nan 0.000 0.507 559 L N -0.266 120.958 121.223 0.002 0.000 2.371 559 L HA 0.649 4.991 4.340 0.004 0.000 0.272 559 L C 0.811 177.569 176.870 -0.186 0.000 1.124 559 L CA -0.229 54.546 54.840 -0.109 0.000 0.816 559 L CB 1.132 43.100 42.059 -0.151 0.000 1.129 559 L HN 0.500 nan 8.230 nan 0.000 0.448 560 K N 1.416 121.493 120.400 -0.538 0.000 2.469 560 K HA 0.579 4.902 4.320 0.004 0.000 0.268 560 K C -1.691 174.905 176.600 -0.006 0.000 1.027 560 K CA -1.068 55.071 56.287 -0.248 0.000 0.893 560 K CB 2.433 34.743 32.500 -0.316 0.000 1.460 560 K HN 0.528 nan 8.250 nan 0.000 0.449 561 W N 1.342 122.628 121.300 -0.023 0.000 3.075 561 W HA 0.340 5.003 4.660 0.005 0.000 0.334 561 W C -1.311 175.320 176.519 0.186 0.000 1.243 561 W CA -0.873 56.544 57.345 0.119 0.000 1.170 561 W CB 1.766 31.188 29.460 -0.063 0.000 1.452 561 W HN 0.706 nan 8.180 nan 0.000 0.572 562 Y N 0.239 120.495 120.300 -0.074 0.000 2.307 562 Y HA 0.563 5.115 4.550 0.004 0.000 0.324 562 Y C 1.000 177.124 175.900 0.374 0.000 1.238 562 Y CA 0.010 58.130 58.100 0.033 0.000 1.280 562 Y CB 0.294 38.632 38.460 -0.205 0.000 1.248 562 Y HN 0.435 nan 8.280 nan 0.000 0.508 563 G N 1.386 110.431 108.800 0.408 0.000 2.464 563 G HA2 -0.034 3.928 3.960 0.004 0.000 0.217 563 G HA3 -0.034 3.928 3.960 0.004 0.000 0.217 563 G C -0.229 175.032 174.900 0.603 0.000 1.138 563 G CA 0.092 45.491 45.100 0.499 0.000 0.793 563 G HN 0.539 nan 8.290 nan 0.000 0.539 564 L N 2.591 124.121 121.223 0.512 0.000 2.277 564 L HA 0.475 4.817 4.340 0.004 0.000 0.284 564 L C -2.321 174.713 176.870 0.274 0.000 1.028 564 L CA -2.650 52.385 54.840 0.325 0.000 0.835 564 L CB 1.644 43.826 42.059 0.205 0.000 1.215 564 L HN -0.170 nan 8.230 nan 0.000 0.425 565 P HA 0.363 nan 4.420 nan 0.000 0.287 565 P C -1.402 175.811 177.300 -0.145 0.000 1.294 565 P CA -0.338 62.632 63.100 -0.217 0.000 0.776 565 P CB 1.458 32.649 31.700 -0.848 0.000 0.889 566 A N 4.210 126.944 122.820 -0.144 0.000 2.651 566 A HA 0.393 4.715 4.320 0.004 0.000 0.290 566 A C -0.475 176.875 177.584 -0.390 0.000 1.185 566 A CA -0.618 51.270 52.037 -0.249 0.000 0.746 566 A CB 0.760 19.643 19.000 -0.194 0.000 1.213 566 A HN 0.288 nan 8.150 nan 0.000 0.429 567 V N 2.825 122.332 119.914 -0.678 0.000 2.521 567 V HA 0.261 4.384 4.120 0.004 0.000 0.286 567 V C 1.232 176.894 176.094 -0.720 0.000 1.034 567 V CA 1.180 63.043 62.300 -0.729 0.000 1.045 567 V CB 1.175 32.458 31.823 -0.901 0.000 0.974 567 V HN 1.091 nan 8.190 nan 0.000 0.480 568 S N 1.840 117.314 115.700 -0.377 0.000 2.701 568 S HA 0.066 4.538 4.470 0.004 0.000 0.242 568 S C 0.801 175.337 174.600 -0.107 0.000 1.025 568 S CA -0.057 58.006 58.200 -0.229 0.000 1.016 568 S CB -0.090 63.011 63.200 -0.164 0.000 0.977 568 S HN 0.821 nan 8.310 nan 0.000 0.546 569 N N 0.946 119.582 118.700 -0.106 0.000 2.187 569 N HA 0.302 5.044 4.740 0.004 0.000 0.212 569 N C -0.021 175.498 175.510 0.016 0.000 1.152 569 N CA -0.314 52.712 53.050 -0.040 0.000 0.872 569 N CB -0.211 38.242 38.487 -0.057 0.000 1.025 569 N HN 0.358 nan 8.380 nan 0.000 0.514 570 M N 0.479 120.103 119.600 0.040 0.000 2.371 570 M HA 0.365 4.847 4.480 0.004 0.000 0.301 570 M C -0.520 175.892 176.300 0.187 0.000 1.173 570 M CA -0.842 54.527 55.300 0.116 0.000 1.020 570 M CB 1.954 34.646 32.600 0.153 0.000 1.490 570 M HN 0.024 nan 8.290 nan 0.000 0.485 571 L N 2.325 123.657 121.223 0.181 0.000 2.313 571 L HA 0.512 4.855 4.340 0.004 0.000 0.283 571 L C -1.453 175.529 176.870 0.186 0.000 1.013 571 L CA -0.972 53.969 54.840 0.168 0.000 0.816 571 L CB 1.349 43.458 42.059 0.084 0.000 1.236 571 L HN 0.545 nan 8.230 nan 0.000 0.419 572 L N 5.088 126.426 121.223 0.191 0.000 2.257 572 L HA 0.423 4.765 4.340 0.004 0.000 0.290 572 L C -0.360 176.532 176.870 0.037 0.000 1.044 572 L CA 0.221 55.059 54.840 -0.004 0.000 0.810 572 L CB 1.248 43.307 42.059 0.001 0.000 1.193 572 L HN 0.687 nan 8.230 nan 0.000 0.425 573 E N 5.972 126.116 120.200 -0.095 0.000 2.134 573 E HA 0.477 4.830 4.350 0.004 0.000 0.278 573 E C -1.375 175.153 176.600 -0.119 0.000 0.959 573 E CA -0.465 55.895 56.400 -0.066 0.000 0.783 573 E CB 0.865 30.522 29.700 -0.072 0.000 1.095 573 E HN 0.731 nan 8.360 nan 0.000 0.399 574 I N 3.919 124.426 120.570 -0.105 0.000 2.468 574 I HA 0.300 4.472 4.170 0.004 0.000 0.285 574 I C 0.645 176.508 176.117 -0.424 0.000 1.039 574 I CA -0.701 60.404 61.300 -0.325 0.000 1.074 574 I CB 1.889 39.682 38.000 -0.343 0.000 1.228 574 I HN 0.895 nan 8.210 nan 0.000 0.436 575 G N 4.231 112.769 108.800 -0.435 0.000 2.305 575 G HA2 -0.136 3.827 3.960 0.004 0.000 0.287 575 G HA3 -0.136 3.827 3.960 0.004 0.000 0.287 575 G C 1.018 175.941 174.900 0.038 0.000 1.036 575 G CA 0.728 45.749 45.100 -0.130 0.000 0.887 575 G HN 1.521 nan 8.290 nan 0.000 0.505 576 G N -2.039 106.747 108.800 -0.023 0.000 2.225 576 G HA2 -0.238 3.724 3.960 0.004 0.000 0.254 576 G HA3 -0.238 3.724 3.960 0.004 0.000 0.254 576 G C 0.535 175.389 174.900 -0.078 0.000 0.988 576 G CA 0.541 45.638 45.100 -0.004 0.000 0.625 576 G HN 1.342 nan 8.290 nan 0.000 0.527 577 L N 0.705 121.822 121.223 -0.176 0.000 2.395 577 L HA 0.576 4.919 4.340 0.004 0.000 0.269 577 L C 0.334 176.986 176.870 -0.364 0.000 1.133 577 L CA -0.387 54.239 54.840 -0.357 0.000 0.812 577 L CB 0.964 42.688 42.059 -0.558 0.000 1.125 577 L HN 0.154 nan 8.230 nan 0.000 0.452 578 E N 2.560 122.479 120.200 -0.468 0.000 2.145 578 E HA 0.328 4.681 4.350 0.004 0.000 0.262 578 E C -1.467 174.879 176.600 -0.423 0.000 0.883 578 E CA -0.336 55.881 56.400 -0.304 0.000 0.748 578 E CB 1.436 31.043 29.700 -0.156 0.000 1.140 578 E HN 0.294 nan 8.360 nan 0.000 0.417 579 F N 2.013 121.937 119.950 -0.042 0.000 2.309 579 F HA 0.084 4.613 4.527 0.004 0.000 0.366 579 F C 1.560 177.397 175.800 0.061 0.000 1.104 579 F CA -0.469 57.530 58.000 -0.001 0.000 1.179 579 F CB 0.979 39.962 39.000 -0.029 0.000 1.437 579 F HN 0.402 nan 8.300 nan 0.000 0.528 580 S N 1.157 116.967 115.700 0.183 0.000 2.515 580 S HA 0.253 4.726 4.470 0.004 0.000 0.231 580 S C 0.753 175.476 174.600 0.205 0.000 0.987 580 S CA 0.253 58.549 58.200 0.161 0.000 0.936 580 S CB 0.035 63.305 63.200 0.117 0.000 0.766 580 S HN 0.481 nan 8.310 nan 0.000 0.528 581 A N 0.856 123.849 122.820 0.289 0.000 2.457 581 A HA 0.587 4.910 4.320 0.004 0.000 0.283 581 A C -0.181 177.646 177.584 0.404 0.000 1.166 581 A CA -0.618 51.618 52.037 0.332 0.000 0.740 581 A CB 0.334 19.545 19.000 0.351 0.000 1.181 581 A HN 1.010 nan 8.150 nan 0.000 0.446 582 C N 0.642 120.128 119.300 0.311 0.000 3.235 582 C HA 0.468 4.930 4.460 0.004 0.000 0.198 582 C C -2.822 172.308 174.990 0.232 0.000 1.527 582 C CA -1.801 57.374 59.018 0.263 0.000 1.167 582 C CB -0.347 27.579 27.740 0.311 0.000 1.938 582 C HN 0.550 nan 8.230 nan 0.000 0.593 583 P HA 0.240 nan 4.420 nan 0.000 0.262 583 P C -0.531 176.797 177.300 0.047 0.000 1.182 583 P CA 1.089 64.150 63.100 -0.064 0.000 0.761 583 P CB 0.270 31.902 31.700 -0.113 0.000 0.795 584 F N -0.008 119.894 119.950 -0.080 0.000 2.603 584 F HA 0.790 5.319 4.527 0.004 0.000 0.317 584 F C -0.544 175.191 175.800 -0.108 0.000 1.066 584 F CA -1.277 56.683 58.000 -0.066 0.000 0.941 584 F CB 1.563 40.380 39.000 -0.303 0.000 1.291 584 F HN 0.362 nan 8.300 nan 0.000 0.472 585 S N 0.070 115.873 115.700 0.171 0.000 2.564 585 S HA 0.938 5.410 4.470 0.004 0.000 0.274 585 S C -0.659 173.908 174.600 -0.055 0.000 1.124 585 S CA -0.191 58.041 58.200 0.053 0.000 0.869 585 S CB 1.484 64.805 63.200 0.201 0.000 1.105 585 S HN 1.403 nan 8.310 nan 0.000 0.472 586 G N 0.125 108.843 108.800 -0.136 0.000 3.359 586 G HA2 0.746 4.708 3.960 0.004 0.000 0.187 586 G HA3 0.746 4.708 3.960 0.004 0.000 0.187 586 G C -1.394 173.504 174.900 -0.002 0.000 1.294 586 G CA -0.373 44.576 45.100 -0.251 0.000 0.769 586 G HN 1.067 nan 8.290 nan 0.000 0.733 587 W N -1.670 119.638 121.300 0.014 0.000 3.062 587 W HA 0.799 5.462 4.660 0.004 0.000 0.336 587 W C -1.541 174.984 176.519 0.009 0.000 1.224 587 W CA -2.183 55.185 57.345 0.038 0.000 1.159 587 W CB 0.485 30.011 29.460 0.110 0.000 1.454 587 W HN 0.427 nan 8.180 nan 0.000 0.569 588 Y N 2.438 122.934 120.300 0.327 0.000 2.336 588 Y HA 0.281 4.834 4.550 0.004 0.000 0.331 588 Y C 0.939 176.901 175.900 0.103 0.000 1.211 588 Y CA -0.673 57.491 58.100 0.108 0.000 1.346 588 Y CB 1.311 39.732 38.460 -0.064 0.000 1.271 588 Y HN 0.390 nan 8.280 nan 0.000 0.538 589 M N 2.613 122.359 119.600 0.243 0.000 2.233 589 M HA 0.298 4.781 4.480 0.004 0.000 0.355 589 M C 1.143 177.445 176.300 0.003 0.000 1.191 589 M CA 0.081 55.457 55.300 0.127 0.000 1.101 589 M CB 1.187 33.842 32.600 0.091 0.000 1.592 589 M HN 0.901 nan 8.290 nan 0.000 0.461 590 G N 1.493 110.256 108.800 -0.062 0.000 2.513 590 G HA2 -0.298 3.664 3.960 0.004 0.000 0.219 590 G HA3 -0.298 3.664 3.960 0.004 0.000 0.219 590 G C 1.159 175.914 174.900 -0.241 0.000 1.160 590 G CA 1.718 46.700 45.100 -0.198 0.000 0.767 590 G HN 0.893 nan 8.290 nan 0.000 0.571 591 T N -0.605 113.850 114.554 -0.164 0.000 2.849 591 T HA -0.085 4.268 4.350 0.004 0.000 0.270 591 T C 1.928 176.479 174.700 -0.249 0.000 1.066 591 T CA 1.687 63.650 62.100 -0.228 0.000 1.130 591 T CB -0.326 68.380 68.868 -0.271 0.000 0.864 591 T HN 0.541 nan 8.240 nan 0.000 0.481 592 E N 0.985 121.060 120.200 -0.209 0.000 2.085 592 E HA -0.075 4.277 4.350 0.004 0.000 0.194 592 E C 2.096 178.446 176.600 -0.417 0.000 0.994 592 E CA 1.550 57.838 56.400 -0.186 0.000 0.801 592 E CB -0.359 29.372 29.700 0.052 0.000 0.743 592 E HN 0.621 nan 8.360 nan 0.000 0.453 593 I N 0.091 120.233 120.570 -0.713 0.000 2.270 593 I HA -0.055 4.117 4.170 0.004 0.000 0.239 593 I C 2.595 178.165 176.117 -0.911 0.000 1.080 593 I CA 1.004 61.606 61.300 -1.163 0.000 1.383 593 I CB -0.509 36.590 38.000 -1.501 0.000 1.097 593 I HN 0.096 nan 8.210 nan 0.000 0.420 594 G N 0.560 109.029 108.800 -0.551 0.000 2.422 594 G HA2 -0.093 3.869 3.960 0.004 0.000 0.218 594 G HA3 -0.093 3.869 3.960 0.004 0.000 0.218 594 G C 1.610 176.445 174.900 -0.108 0.000 1.140 594 G CA 0.838 45.801 45.100 -0.229 0.000 0.775 594 G HN 0.214 nan 8.290 nan 0.000 0.545 595 V N 0.334 120.141 119.914 -0.179 0.000 2.403 595 V HA 0.058 4.181 4.120 0.004 0.000 0.239 595 V C 2.792 178.821 176.094 -0.109 0.000 1.041 595 V CA 1.055 63.279 62.300 -0.126 0.000 1.051 595 V CB -0.281 31.442 31.823 -0.167 0.000 0.704 595 V HN 0.130 nan 8.190 nan 0.000 0.472 596 R N 0.550 120.953 120.500 -0.162 0.000 2.048 596 R HA -0.002 4.341 4.340 0.004 0.000 0.224 596 R C 1.975 178.231 176.300 -0.073 0.000 1.163 596 R CA 1.390 57.422 56.100 -0.113 0.000 0.956 596 R CB -1.162 29.064 30.300 -0.123 0.000 0.849 596 R HN 0.460 nan 8.270 nan 0.000 0.435 597 D N 0.378 120.656 120.400 -0.203 0.000 2.123 597 D HA -0.156 4.486 4.640 0.004 0.000 0.196 597 D C 2.062 178.439 176.300 0.129 0.000 0.992 597 D CA 1.329 55.236 54.000 -0.155 0.000 0.833 597 D CB -0.256 40.065 40.800 -0.797 0.000 0.954 597 D HN 0.370 nan 8.370 nan 0.000 0.455 598 Y N -0.441 119.799 120.300 -0.100 0.000 2.314 598 Y HA -0.031 4.521 4.550 0.004 0.000 0.294 598 Y C 2.327 178.281 175.900 0.090 0.000 1.119 598 Y CA 0.204 58.321 58.100 0.028 0.000 1.179 598 Y CB 0.329 38.773 38.460 -0.026 0.000 1.025 598 Y HN 0.019 nan 8.280 nan 0.000 0.541 599 C N -0.848 118.565 119.300 0.188 0.000 3.230 599 C HA 0.161 4.623 4.460 0.004 0.000 0.300 599 C C 0.199 175.232 174.990 0.072 0.000 1.292 599 C CA -0.706 58.385 59.018 0.121 0.000 1.707 599 C CB -0.673 27.113 27.740 0.076 0.000 2.181 599 C HN 0.242 nan 8.230 nan 0.000 0.655 600 D N 1.589 122.026 120.400 0.062 0.000 2.472 600 D HA -0.010 4.632 4.640 0.004 0.000 0.237 600 D C 0.863 177.197 176.300 0.058 0.000 1.141 600 D CA 0.576 54.599 54.000 0.039 0.000 0.875 600 D CB 0.328 41.148 40.800 0.034 0.000 1.192 600 D HN 0.380 nan 8.370 nan 0.000 0.450 601 N N 0.061 118.784 118.700 0.037 0.000 2.137 601 N HA -0.191 4.551 4.740 0.004 0.000 0.190 601 N C 1.200 176.734 175.510 0.041 0.000 1.017 601 N CA 1.165 54.239 53.050 0.041 0.000 0.859 601 N CB 0.076 38.580 38.487 0.028 0.000 1.002 601 N HN 0.307 nan 8.380 nan 0.000 0.428 602 S N -0.440 115.282 115.700 0.036 0.000 2.634 602 S HA 0.269 4.741 4.470 0.004 0.000 0.221 602 S C 0.791 175.411 174.600 0.033 0.000 0.952 602 S CA -0.389 57.829 58.200 0.030 0.000 0.930 602 S CB 0.392 63.609 63.200 0.029 0.000 0.780 602 S HN 0.077 nan 8.310 nan 0.000 0.498 603 R N 0.165 120.700 120.500 0.058 0.000 3.006 603 R HA 0.410 4.752 4.340 0.004 0.000 0.150 603 R C 0.675 177.010 176.300 0.058 0.000 1.285 603 R CA -0.588 55.562 56.100 0.084 0.000 0.813 603 R CB -1.022 29.387 30.300 0.182 0.000 1.582 603 R HN 0.273 nan 8.270 nan 0.000 0.441 604 Y N 1.567 121.983 120.300 0.192 0.000 2.421 604 Y HA -0.034 4.518 4.550 0.004 0.000 0.292 604 Y C 0.760 176.728 175.900 0.112 0.000 1.136 604 Y CA 1.323 59.528 58.100 0.175 0.000 1.255 604 Y CB -0.164 38.462 38.460 0.276 0.000 0.991 604 Y HN 0.552 nan 8.280 nan 0.000 0.552 605 N N 0.882 119.722 118.700 0.234 0.000 2.714 605 N HA -0.217 4.526 4.740 0.004 0.000 0.253 605 N C 0.509 176.104 175.510 0.141 0.000 1.024 605 N CA 0.372 53.512 53.050 0.150 0.000 0.726 605 N CB -1.052 37.494 38.487 0.098 0.000 0.908 605 N HN 0.627 nan 8.380 nan 0.000 0.542 606 I N -2.819 117.839 120.570 0.148 0.000 3.793 606 I HA 0.039 4.211 4.170 0.004 0.000 0.315 606 I C 1.832 178.018 176.117 0.115 0.000 1.275 606 I CA -0.251 61.107 61.300 0.096 0.000 1.214 606 I CB -0.067 37.943 38.000 0.017 0.000 1.018 606 I HN 0.189 nan 8.210 nan 0.000 0.439 607 L N 1.249 122.563 121.223 0.152 0.000 2.013 607 L HA -0.204 4.139 4.340 0.004 0.000 0.212 607 L C 2.754 179.810 176.870 0.310 0.000 1.073 607 L CA 1.788 56.751 54.840 0.205 0.000 0.753 607 L CB -0.553 41.593 42.059 0.146 0.000 0.890 607 L HN 0.370 nan 8.230 nan 0.000 0.432 608 E N -0.277 120.091 120.200 0.279 0.000 2.012 608 E HA -0.306 4.047 4.350 0.004 0.000 0.197 608 E C 2.059 178.686 176.600 0.046 0.000 1.007 608 E CA 1.550 58.067 56.400 0.195 0.000 0.816 608 E CB -0.209 29.553 29.700 0.103 0.000 0.762 608 E HN 0.476 nan 8.360 nan 0.000 0.451 609 E N 0.662 120.871 120.200 0.015 0.000 2.097 609 E HA -0.192 4.161 4.350 0.004 0.000 0.196 609 E C 2.195 178.740 176.600 -0.092 0.000 1.000 609 E CA 1.204 57.568 56.400 -0.061 0.000 0.804 609 E CB 0.157 29.825 29.700 -0.054 0.000 0.740 609 E HN 0.024 nan 8.360 nan 0.000 0.454 610 V N 1.042 120.958 119.914 0.003 0.000 2.261 610 V HA -0.264 3.859 4.120 0.004 0.000 0.246 610 V C 2.463 178.576 176.094 0.031 0.000 1.047 610 V CA 1.869 64.207 62.300 0.063 0.000 1.015 610 V CB -0.839 31.115 31.823 0.219 0.000 0.642 610 V HN 0.425 nan 8.190 nan 0.000 0.446 611 A N -0.598 122.290 122.820 0.113 0.000 1.978 611 A HA -0.241 4.082 4.320 0.004 0.000 0.220 611 A C 2.288 179.803 177.584 -0.115 0.000 1.170 611 A CA 1.896 53.990 52.037 0.095 0.000 0.636 611 A CB -0.441 18.756 19.000 0.327 0.000 0.810 611 A HN 0.539 nan 8.150 nan 0.000 0.448 612 K N -0.090 120.196 120.400 -0.190 0.000 2.002 612 K HA -0.150 4.173 4.320 0.004 0.000 0.209 612 K C 1.972 178.359 176.600 -0.355 0.000 1.048 612 K CA 1.677 57.807 56.287 -0.262 0.000 0.930 612 K CB -0.237 32.120 32.500 -0.240 0.000 0.714 612 K HN 0.441 nan 8.250 nan 0.000 0.438 613 K N 0.354 120.443 120.400 -0.519 0.000 2.209 613 K HA -0.063 4.260 4.320 0.004 0.000 0.204 613 K C 1.916 177.965 176.600 -0.918 0.000 1.048 613 K CA 1.117 56.837 56.287 -0.945 0.000 0.940 613 K CB -0.073 31.467 32.500 -1.599 0.000 0.729 613 K HN 0.198 nan 8.250 nan 0.000 0.451 614 M N 0.518 119.813 119.600 -0.509 0.000 2.618 614 M HA -0.051 4.431 4.480 0.004 0.000 0.240 614 M C -0.221 175.970 176.300 -0.181 0.000 1.123 614 M CA 0.458 55.607 55.300 -0.251 0.000 1.060 614 M CB -0.171 32.399 32.600 -0.050 0.000 1.535 614 M HN 0.059 nan 8.290 nan 0.000 0.507 615 D N 1.497 121.766 120.400 -0.218 0.000 2.708 615 D HA -0.159 4.484 4.640 0.004 0.000 0.236 615 D C -0.833 175.406 176.300 -0.101 0.000 1.146 615 D CA 0.450 54.353 54.000 -0.161 0.000 0.662 615 D CB -0.891 39.827 40.800 -0.137 0.000 1.059 615 D HN 0.312 nan 8.370 nan 0.000 0.428 616 L N -0.025 121.146 121.223 -0.087 0.000 2.418 616 L HA 0.268 4.610 4.340 0.004 0.000 0.265 616 L C 1.064 177.879 176.870 -0.091 0.000 1.143 616 L CA -0.638 54.188 54.840 -0.024 0.000 0.809 616 L CB 0.518 42.630 42.059 0.088 0.000 1.124 616 L HN 0.074 nan 8.230 nan 0.000 0.456 617 D N 2.468 122.845 120.400 -0.037 0.000 2.349 617 D HA 0.069 4.711 4.640 0.004 0.000 0.266 617 D C 0.315 176.511 176.300 -0.173 0.000 1.293 617 D CA 0.390 54.345 54.000 -0.074 0.000 0.926 617 D CB 0.873 41.671 40.800 -0.003 0.000 1.090 617 D HN 0.392 nan 8.370 nan 0.000 0.502 618 M N 3.037 122.403 119.600 -0.390 0.000 2.356 618 M HA 0.154 4.636 4.480 0.004 0.000 0.262 618 M C 1.575 177.633 176.300 -0.402 0.000 1.097 618 M CA -0.160 54.637 55.300 -0.838 0.000 0.991 618 M CB 0.641 32.580 32.600 -1.102 0.000 1.450 618 M HN 0.166 nan 8.290 nan 0.000 0.495 619 R N 0.621 121.021 120.500 -0.167 0.000 2.200 619 R HA 0.109 4.451 4.340 0.004 0.000 0.208 619 R C 0.121 176.440 176.300 0.031 0.000 1.033 619 R CA 0.792 56.853 56.100 -0.064 0.000 1.000 619 R CB 0.312 30.582 30.300 -0.050 0.000 0.906 619 R HN 0.189 nan 8.270 nan 0.000 0.462 620 K N -0.124 120.334 120.400 0.096 0.000 2.443 620 K HA 0.120 4.443 4.320 0.004 0.000 0.252 620 K C 0.564 177.329 176.600 0.274 0.000 0.933 620 K CA -0.191 56.185 56.287 0.149 0.000 0.792 620 K CB 2.106 34.664 32.500 0.096 0.000 1.185 620 K HN -0.047 nan 8.250 nan 0.000 0.425 621 T N -2.080 112.617 114.554 0.237 0.000 2.778 621 T HA -0.203 4.150 4.350 0.004 0.000 0.269 621 T C 1.707 176.462 174.700 0.092 0.000 1.050 621 T CA 1.951 64.150 62.100 0.164 0.000 1.137 621 T CB -0.262 68.641 68.868 0.058 0.000 0.860 621 T HN 0.535 nan 8.240 nan 0.000 0.468 622 S N 1.877 117.635 115.700 0.096 0.000 2.555 622 S HA -0.033 4.440 4.470 0.004 0.000 0.230 622 S C 2.134 176.783 174.600 0.082 0.000 0.978 622 S CA 0.714 58.952 58.200 0.064 0.000 0.934 622 S CB -0.782 62.449 63.200 0.050 0.000 0.766 622 S HN 0.793 nan 8.310 nan 0.000 0.533 623 S N 2.033 117.817 115.700 0.140 0.000 2.474 623 S HA 0.118 4.591 4.470 0.004 0.000 0.235 623 S C 1.034 175.716 174.600 0.137 0.000 0.997 623 S CA 0.480 58.772 58.200 0.152 0.000 0.949 623 S CB -1.040 62.288 63.200 0.214 0.000 0.766 623 S HN 0.659 nan 8.310 nan 0.000 0.517 624 L N 0.522 121.794 121.223 0.082 0.000 3.717 624 L HA -0.175 4.168 4.340 0.004 0.000 0.411 624 L C 1.645 178.529 176.870 0.023 0.000 1.233 624 L CA 0.692 55.525 54.840 -0.012 0.000 0.917 624 L CB -2.614 39.449 42.059 0.005 0.000 1.902 624 L HN 0.743 nan 8.230 nan 0.000 0.894 625 W N 0.215 121.531 121.300 0.027 0.000 2.342 625 W HA -0.160 4.503 4.660 0.004 0.000 0.297 625 W C 1.726 178.268 176.519 0.040 0.000 1.213 625 W CA 1.455 58.818 57.345 0.030 0.000 1.251 625 W CB -0.751 28.718 29.460 0.015 0.000 1.136 625 W HN 0.275 nan 8.180 nan 0.000 0.526 626 K N 1.032 121.003 120.400 -0.716 0.000 2.057 626 K HA -0.158 4.165 4.320 0.004 0.000 0.207 626 K C 1.505 177.974 176.600 -0.217 0.000 1.049 626 K CA 2.317 58.217 56.287 -0.645 0.000 0.931 626 K CB -0.414 31.539 32.500 -0.913 0.000 0.714 626 K HN 0.088 nan 8.250 nan 0.000 0.440 627 D N 0.610 120.909 120.400 -0.169 0.000 2.144 627 D HA -0.163 4.479 4.640 0.004 0.000 0.199 627 D C 2.012 178.323 176.300 0.018 0.000 0.984 627 D CA 0.977 54.938 54.000 -0.064 0.000 0.834 627 D CB -0.005 40.764 40.800 -0.052 0.000 0.955 627 D HN 0.187 nan 8.370 nan 0.000 0.465 628 Q N 0.129 119.964 119.800 0.058 0.000 2.016 628 Q HA -0.099 4.243 4.340 0.004 0.000 0.200 628 Q C 2.161 178.263 176.000 0.170 0.000 0.978 628 Q CA 1.533 57.410 55.803 0.123 0.000 0.833 628 Q CB -0.150 28.679 28.738 0.152 0.000 0.895 628 Q HN 0.290 nan 8.270 nan 0.000 0.427 629 A N 0.433 123.370 122.820 0.195 0.000 1.940 629 A HA -0.193 4.130 4.320 0.004 0.000 0.219 629 A C 1.977 179.689 177.584 0.213 0.000 1.176 629 A CA 1.342 53.526 52.037 0.246 0.000 0.631 629 A CB -0.796 18.370 19.000 0.277 0.000 0.814 629 A HN 0.481 nan 8.150 nan 0.000 0.446 630 L N 0.035 121.335 121.223 0.128 0.000 2.012 630 L HA -0.145 4.197 4.340 0.004 0.000 0.210 630 L C 2.398 179.330 176.870 0.105 0.000 1.073 630 L CA 2.126 57.022 54.840 0.094 0.000 0.748 630 L CB -0.612 41.457 42.059 0.016 0.000 0.891 630 L HN 0.163 nan 8.230 nan 0.000 0.431 631 V N -0.127 119.849 119.914 0.104 0.000 2.343 631 V HA -0.239 3.884 4.120 0.004 0.000 0.247 631 V C 2.648 178.826 176.094 0.139 0.000 1.051 631 V CA 1.862 64.226 62.300 0.107 0.000 1.036 631 V CB -0.751 31.134 31.823 0.104 0.000 0.654 631 V HN 0.474 nan 8.190 nan 0.000 0.451 632 E N -0.099 120.224 120.200 0.205 0.000 2.110 632 E HA -0.151 4.202 4.350 0.004 0.000 0.193 632 E C 2.158 178.897 176.600 0.232 0.000 0.988 632 E CA 1.227 57.793 56.400 0.276 0.000 0.804 632 E CB -0.288 29.641 29.700 0.381 0.000 0.745 632 E HN 0.581 nan 8.360 nan 0.000 0.458 633 I N 1.749 122.481 120.570 0.270 0.000 2.226 633 I HA -0.265 3.908 4.170 0.004 0.000 0.245 633 I C 2.108 178.306 176.117 0.134 0.000 1.100 633 I CA 0.941 62.420 61.300 0.298 0.000 1.374 633 I CB -0.237 37.993 38.000 0.383 0.000 1.057 633 I HN 0.061 nan 8.210 nan 0.000 0.413 634 N N 0.561 119.314 118.700 0.088 0.000 2.331 634 N HA -0.040 4.702 4.740 0.004 0.000 0.180 634 N C 1.980 177.486 175.510 -0.008 0.000 1.019 634 N CA 1.107 54.169 53.050 0.021 0.000 0.881 634 N CB 0.090 38.586 38.487 0.015 0.000 0.972 634 N HN 0.360 nan 8.380 nan 0.000 0.435 635 I N 1.371 121.929 120.570 -0.021 0.000 2.252 635 I HA -0.226 3.947 4.170 0.004 0.000 0.245 635 I C 2.459 178.462 176.117 -0.190 0.000 1.102 635 I CA 0.742 61.972 61.300 -0.117 0.000 1.385 635 I CB -0.223 37.661 38.000 -0.192 0.000 1.064 635 I HN 0.046 nan 8.210 nan 0.000 0.414 636 A N 0.342 123.018 122.820 -0.240 0.000 1.883 636 A HA -0.169 4.154 4.320 0.004 0.000 0.217 636 A C 2.419 179.977 177.584 -0.044 0.000 1.186 636 A CA 1.859 53.718 52.037 -0.295 0.000 0.624 636 A CB -0.984 17.556 19.000 -0.767 0.000 0.822 636 A HN 0.243 nan 8.150 nan 0.000 0.444 637 V N -0.032 119.880 119.914 -0.003 0.000 2.295 637 V HA -0.258 3.865 4.120 0.004 0.000 0.246 637 V C 2.590 178.702 176.094 0.030 0.000 1.049 637 V CA 2.027 64.348 62.300 0.035 0.000 1.024 637 V CB -0.781 30.970 31.823 -0.120 0.000 0.648 637 V HN 0.563 nan 8.190 nan 0.000 0.447 638 L N -1.331 119.880 121.223 -0.020 0.000 2.017 638 L HA -0.212 4.130 4.340 0.004 0.000 0.208 638 L C 2.507 179.423 176.870 0.075 0.000 1.073 638 L CA 2.051 56.892 54.840 0.002 0.000 0.745 638 L CB -0.791 41.263 42.059 -0.008 0.000 0.894 638 L HN 0.397 nan 8.230 nan 0.000 0.432 639 Y N 0.576 120.832 120.300 -0.074 0.000 2.151 639 Y HA -0.314 4.239 4.550 0.004 0.000 0.284 639 Y C 2.713 178.603 175.900 -0.018 0.000 1.166 639 Y CA 1.803 59.849 58.100 -0.090 0.000 1.163 639 Y CB -0.293 38.044 38.460 -0.205 0.000 0.974 639 Y HN 0.089 nan 8.280 nan 0.000 0.511 640 S N -0.117 115.570 115.700 -0.023 0.000 2.355 640 S HA -0.125 4.347 4.470 0.004 0.000 0.222 640 S C 1.769 176.351 174.600 -0.030 0.000 1.031 640 S CA 1.283 59.442 58.200 -0.069 0.000 0.993 640 S CB -0.691 62.574 63.200 0.108 0.000 0.859 640 S HN 0.418 nan 8.310 nan 0.000 0.453 641 F N 2.102 121.996 119.950 -0.094 0.000 2.102 641 F HA -0.116 4.414 4.527 0.004 0.000 0.298 641 F C 2.682 178.425 175.800 -0.096 0.000 1.105 641 F CA 1.202 59.166 58.000 -0.060 0.000 1.239 641 F CB -0.805 38.186 39.000 -0.015 0.000 0.991 641 F HN 0.203 nan 8.300 nan 0.000 0.474 642 Q N -0.518 119.323 119.800 0.067 0.000 2.096 642 Q HA -0.179 4.163 4.340 0.004 0.000 0.204 642 Q C 2.327 178.255 176.000 -0.119 0.000 0.982 642 Q CA 1.981 57.767 55.803 -0.029 0.000 0.850 642 Q CB -0.400 28.321 28.738 -0.028 0.000 0.901 642 Q HN 0.280 nan 8.270 nan 0.000 0.422 643 S N 0.955 116.508 115.700 -0.244 0.000 2.399 643 S HA -0.113 4.359 4.470 0.004 0.000 0.231 643 S C 0.900 175.389 174.600 -0.186 0.000 1.022 643 S CA 1.190 59.218 58.200 -0.286 0.000 0.983 643 S CB -0.052 62.840 63.200 -0.514 0.000 0.803 643 S HN 0.327 nan 8.310 nan 0.000 0.480 644 D N 0.660 120.959 120.400 -0.169 0.000 2.328 644 D HA 0.154 4.796 4.640 0.004 0.000 0.221 644 D C -0.008 176.224 176.300 -0.112 0.000 1.072 644 D CA 0.105 54.020 54.000 -0.143 0.000 0.850 644 D CB -0.023 40.670 40.800 -0.178 0.000 0.922 644 D HN 0.319 nan 8.370 nan 0.000 0.516 645 K N -0.496 119.850 120.400 -0.090 0.000 3.096 645 K HA -0.135 4.188 4.320 0.004 0.000 0.266 645 K C -0.704 175.863 176.600 -0.055 0.000 1.043 645 K CA 0.109 56.356 56.287 -0.066 0.000 0.758 645 K CB -1.839 30.622 32.500 -0.065 0.000 1.260 645 K HN 0.022 nan 8.250 nan 0.000 0.481 646 V N 1.302 121.194 119.914 -0.038 0.000 2.394 646 V HA 0.138 4.260 4.120 0.004 0.000 0.282 646 V C 0.879 177.058 176.094 0.141 0.000 1.031 646 V CA -0.668 61.641 62.300 0.014 0.000 0.881 646 V CB 1.763 33.504 31.823 -0.137 0.000 0.982 646 V HN 0.236 nan 8.190 nan 0.000 0.451 647 T N 6.559 121.155 114.554 0.071 0.000 2.934 647 T HA 0.432 4.784 4.350 0.004 0.000 0.306 647 T C -0.227 174.549 174.700 0.125 0.000 1.042 647 T CA 0.755 62.822 62.100 -0.056 0.000 1.145 647 T CB 0.204 68.870 68.868 -0.336 0.000 0.982 647 T HN 0.590 nan 8.240 nan 0.000 0.544 648 I N 2.181 122.767 120.570 0.027 0.000 2.908 648 I HA 0.622 4.794 4.170 0.004 0.000 0.300 648 I C -1.604 174.555 176.117 0.071 0.000 1.385 648 I CA -0.961 60.405 61.300 0.110 0.000 1.004 648 I CB 1.955 39.958 38.000 0.005 0.000 1.309 648 I HN 0.460 nan 8.210 nan 0.000 0.449 649 V N 4.827 124.840 119.914 0.165 0.000 2.709 649 V HA 0.518 4.641 4.120 0.004 0.000 0.308 649 V C -1.202 174.948 176.094 0.093 0.000 1.062 649 V CA -0.264 62.125 62.300 0.148 0.000 0.901 649 V CB 2.225 34.216 31.823 0.281 0.000 1.003 649 V HN 0.880 nan 8.190 nan 0.000 0.425 650 D N 3.717 124.148 120.400 0.053 0.000 2.354 650 D HA 0.213 4.856 4.640 0.004 0.000 0.247 650 D C 1.204 177.499 176.300 -0.009 0.000 1.138 650 D CA 0.120 54.130 54.000 0.016 0.000 0.958 650 D CB 0.496 41.281 40.800 -0.025 0.000 1.144 650 D HN 0.736 nan 8.370 nan 0.000 0.458 651 H N -0.318 118.684 119.070 -0.114 0.000 2.495 651 H HA -0.100 4.459 4.556 0.004 0.000 0.287 651 H C 0.879 176.088 175.328 -0.198 0.000 1.033 651 H CA 1.064 57.007 56.048 -0.175 0.000 1.307 651 H CB -0.447 29.165 29.762 -0.249 0.000 1.401 651 H HN 0.505 nan 8.280 nan 0.000 0.555 652 H N 0.947 119.826 119.070 -0.319 0.000 2.284 652 H HA -0.082 4.476 4.556 0.004 0.000 0.304 652 H C 2.492 177.803 175.328 -0.029 0.000 1.069 652 H CA 1.458 57.416 56.048 -0.150 0.000 1.327 652 H CB -0.277 29.367 29.762 -0.197 0.000 1.387 652 H HN 0.396 nan 8.280 nan 0.000 0.498 653 S N 0.712 116.469 115.700 0.096 0.000 2.359 653 S HA -0.163 4.310 4.470 0.004 0.000 0.224 653 S C 2.438 177.107 174.600 0.115 0.000 1.035 653 S CA 1.388 59.644 58.200 0.093 0.000 1.018 653 S CB -0.359 62.886 63.200 0.075 0.000 0.876 653 S HN 0.469 nan 8.310 nan 0.000 0.448 654 A N 0.869 123.758 122.820 0.115 0.000 1.902 654 A HA -0.082 4.241 4.320 0.004 0.000 0.217 654 A C 2.531 180.216 177.584 0.168 0.000 1.181 654 A CA 2.484 54.609 52.037 0.147 0.000 0.623 654 A CB -1.691 17.387 19.000 0.130 0.000 0.818 654 A HN 0.821 nan 8.150 nan 0.000 0.443 655 T N -2.065 112.573 114.554 0.140 0.000 2.857 655 T HA -0.136 4.216 4.350 0.004 0.000 0.266 655 T C 1.765 176.598 174.700 0.222 0.000 1.048 655 T CA 1.447 63.655 62.100 0.179 0.000 1.139 655 T CB -0.352 68.589 68.868 0.122 0.000 0.874 655 T HN 0.631 nan 8.240 nan 0.000 0.455 656 E N 1.154 121.456 120.200 0.169 0.000 2.051 656 E HA -0.146 4.206 4.350 0.004 0.000 0.192 656 E C 2.333 179.020 176.600 0.144 0.000 0.991 656 E CA 1.359 57.846 56.400 0.144 0.000 0.799 656 E CB -0.292 29.475 29.700 0.112 0.000 0.748 656 E HN 0.523 nan 8.360 nan 0.000 0.449 657 S N 0.086 115.880 115.700 0.157 0.000 2.368 657 S HA -0.148 4.325 4.470 0.004 0.000 0.225 657 S C 1.478 176.195 174.600 0.193 0.000 1.030 657 S CA 1.095 59.388 58.200 0.155 0.000 0.999 657 S CB -0.453 62.842 63.200 0.158 0.000 0.844 657 S HN 0.399 nan 8.310 nan 0.000 0.459 658 F N 2.360 122.380 119.950 0.117 0.000 2.171 658 F HA -0.112 4.418 4.527 0.004 0.000 0.300 658 F C 1.825 177.720 175.800 0.159 0.000 1.090 658 F CA 1.054 59.142 58.000 0.148 0.000 1.293 658 F CB -0.232 38.838 39.000 0.117 0.000 1.013 658 F HN 0.104 nan 8.300 nan 0.000 0.486 659 I N 0.572 121.194 120.570 0.087 0.000 2.226 659 I HA -0.274 3.899 4.170 0.004 0.000 0.245 659 I C 2.221 178.293 176.117 -0.074 0.000 1.100 659 I CA 1.464 62.756 61.300 -0.013 0.000 1.374 659 I CB -1.253 36.802 38.000 0.091 0.000 1.057 659 I HN 0.211 nan 8.210 nan 0.000 0.413 660 K N -0.381 120.016 120.400 -0.006 0.000 2.057 660 K HA -0.243 4.080 4.320 0.004 0.000 0.207 660 K C 2.174 178.763 176.600 -0.018 0.000 1.049 660 K CA 1.495 57.782 56.287 -0.001 0.000 0.931 660 K CB -0.393 32.130 32.500 0.038 0.000 0.714 660 K HN 0.329 nan 8.250 nan 0.000 0.440 661 H N 1.065 120.061 119.070 -0.123 0.000 2.321 661 H HA -0.056 4.502 4.556 0.004 0.000 0.300 661 H C 2.070 177.275 175.328 -0.205 0.000 1.087 661 H CA 1.956 57.919 56.048 -0.141 0.000 1.319 661 H CB -0.078 29.600 29.762 -0.140 0.000 1.379 661 H HN 0.053 nan 8.280 nan 0.000 0.501 662 M N 0.180 119.463 119.600 -0.528 0.000 2.080 662 M HA -0.200 4.282 4.480 0.004 0.000 0.260 662 M C 1.949 178.174 176.300 -0.126 0.000 1.068 662 M CA 2.248 57.282 55.300 -0.444 0.000 1.109 662 M CB -0.060 32.256 32.600 -0.474 0.000 1.342 662 M HN 0.470 nan 8.290 nan 0.000 0.405 663 E N -0.127 119.999 120.200 -0.123 0.000 2.077 663 E HA -0.235 4.118 4.350 0.004 0.000 0.193 663 E C 1.695 178.287 176.600 -0.014 0.000 0.989 663 E CA 1.525 57.891 56.400 -0.057 0.000 0.800 663 E CB -0.315 29.343 29.700 -0.070 0.000 0.746 663 E HN 0.556 nan 8.360 nan 0.000 0.452 664 N N 0.872 119.536 118.700 -0.059 0.000 2.069 664 N HA -0.197 4.545 4.740 0.004 0.000 0.191 664 N C 1.691 177.165 175.510 -0.059 0.000 1.031 664 N CA 1.267 54.292 53.050 -0.042 0.000 0.852 664 N CB 0.084 38.556 38.487 -0.025 0.000 1.018 664 N HN 0.068 nan 8.380 nan 0.000 0.423 665 E N -0.484 119.613 120.200 -0.173 0.000 2.085 665 E HA -0.197 4.156 4.350 0.004 0.000 0.194 665 E C 1.887 178.421 176.600 -0.111 0.000 0.994 665 E CA 0.991 57.269 56.400 -0.203 0.000 0.801 665 E CB -0.515 28.937 29.700 -0.412 0.000 0.743 665 E HN 0.555 nan 8.360 nan 0.000 0.453 666 Y N 1.071 121.300 120.300 -0.120 0.000 2.128 666 Y HA -0.211 4.342 4.550 0.005 0.000 0.284 666 Y C 2.686 178.564 175.900 -0.035 0.000 1.154 666 Y CA 1.773 59.842 58.100 -0.051 0.000 1.149 666 Y CB -0.218 38.218 38.460 -0.039 0.000 0.976 666 Y HN -0.016 nan 8.280 nan 0.000 0.505 667 R N -1.628 118.936 120.500 0.106 0.000 2.075 667 R HA -0.123 4.219 4.340 0.004 0.000 0.232 667 R C 2.089 178.403 176.300 0.023 0.000 1.126 667 R CA 1.661 57.794 56.100 0.054 0.000 0.963 667 R CB -0.599 29.721 30.300 0.033 0.000 0.858 667 R HN 0.323 nan 8.270 nan 0.000 0.435 668 C N -1.242 118.062 119.300 0.007 0.000 2.551 668 C HA 0.240 4.702 4.460 0.004 0.000 0.277 668 C C 2.133 177.116 174.990 -0.012 0.000 1.349 668 C CA -0.214 58.806 59.018 0.004 0.000 1.750 668 C CB -0.289 27.462 27.740 0.019 0.000 2.058 668 C HN 0.419 nan 8.230 nan 0.000 0.518 669 R N -0.038 120.436 120.500 -0.044 0.000 2.419 669 R HA 0.244 4.586 4.340 0.004 0.000 0.235 669 R C 1.439 177.685 176.300 -0.089 0.000 0.899 669 R CA 0.856 56.914 56.100 -0.069 0.000 1.048 669 R CB 0.400 30.636 30.300 -0.106 0.000 1.182 669 R HN 0.468 nan 8.270 nan 0.000 0.544 670 G N -0.037 108.709 108.800 -0.089 0.000 2.157 670 G HA2 -0.190 3.773 3.960 0.004 0.000 0.248 670 G HA3 -0.190 3.773 3.960 0.004 0.000 0.248 670 G C 0.132 174.891 174.900 -0.236 0.000 0.979 670 G CA 0.113 45.161 45.100 -0.086 0.000 0.650 670 G HN 0.782 nan 8.290 nan 0.000 0.529 671 G N -2.421 106.107 108.800 -0.453 0.000 2.320 671 G HA2 0.538 4.501 3.960 0.004 0.000 0.297 671 G HA3 0.538 4.501 3.960 0.004 0.000 0.297 671 G C -0.970 173.577 174.900 -0.588 0.000 1.344 671 G CA 0.346 44.935 45.100 -0.851 0.000 0.851 671 G HN 1.798 nan 8.290 nan 0.000 0.567 672 C N 2.327 121.333 119.300 -0.490 0.000 2.982 672 C HA 0.670 5.133 4.460 0.004 0.000 0.372 672 C C -2.543 172.366 174.990 -0.135 0.000 1.061 672 C CA -1.153 57.736 59.018 -0.215 0.000 1.309 672 C CB 0.817 28.473 27.740 -0.140 0.000 1.766 672 C HN 0.676 nan 8.230 nan 0.000 0.504 673 P HA 0.459 nan 4.420 nan 0.000 0.271 673 P C -0.718 176.491 177.300 -0.151 0.000 1.216 673 P CA 0.416 63.169 63.100 -0.578 0.000 0.771 673 P CB 1.332 32.438 31.700 -0.990 0.000 0.864 674 A N 2.067 124.864 122.820 -0.039 0.000 2.517 674 A HA 0.416 4.739 4.320 0.004 0.000 0.297 674 A C -1.257 176.390 177.584 0.106 0.000 1.050 674 A CA -0.524 51.585 52.037 0.119 0.000 0.694 674 A CB 1.256 20.463 19.000 0.344 0.000 1.277 674 A HN 0.453 nan 8.150 nan 0.000 0.400 675 D N 1.975 122.425 120.400 0.084 0.000 2.443 675 D HA 0.165 4.808 4.640 0.004 0.000 0.221 675 D C 0.725 177.168 176.300 0.238 0.000 1.097 675 D CA -0.482 53.597 54.000 0.133 0.000 0.865 675 D CB 0.428 41.246 40.800 0.031 0.000 1.034 675 D HN 0.604 nan 8.370 nan 0.000 0.511 676 W N 3.999 125.342 121.300 0.073 0.000 2.338 676 W HA -0.231 4.431 4.660 0.004 0.000 0.304 676 W C 1.658 178.223 176.519 0.076 0.000 1.212 676 W CA 0.992 58.371 57.345 0.057 0.000 1.264 676 W CB 0.107 29.578 29.460 0.019 0.000 1.142 676 W HN 0.299 nan 8.180 nan 0.000 0.512 677 V N -0.226 120.025 119.914 0.561 0.000 2.380 677 V HA -0.329 3.793 4.120 0.004 0.000 0.251 677 V C 1.547 177.786 176.094 0.241 0.000 1.063 677 V CA 2.199 64.767 62.300 0.447 0.000 1.055 677 V CB -0.879 31.201 31.823 0.428 0.000 0.657 677 V HN 0.324 nan 8.190 nan 0.000 0.455 678 W N -1.638 119.665 121.300 0.005 0.000 2.640 678 W HA 0.238 4.901 4.660 0.004 0.000 0.271 678 W C 2.195 178.626 176.519 -0.146 0.000 1.218 678 W CA -0.109 57.207 57.345 -0.049 0.000 1.382 678 W CB -0.217 29.236 29.460 -0.011 0.000 1.067 678 W HN 0.056 nan 8.180 nan 0.000 0.590 679 I N 0.158 120.727 120.570 -0.002 0.000 2.252 679 I HA -0.117 4.056 4.170 0.004 0.000 0.245 679 I C 0.688 176.628 176.117 -0.295 0.000 1.102 679 I CA 0.907 62.074 61.300 -0.222 0.000 1.385 679 I CB -1.599 36.198 38.000 -0.340 0.000 1.064 679 I HN -0.410 nan 8.210 nan 0.000 0.414 680 V N 3.970 123.613 119.914 -0.453 0.000 2.493 680 V HA 0.029 4.151 4.120 0.004 0.000 0.292 680 V C -1.897 174.027 176.094 -0.282 0.000 1.016 680 V CA -0.897 61.114 62.300 -0.481 0.000 1.097 680 V CB -0.153 31.118 31.823 -0.920 0.000 0.947 680 V HN 0.142 nan 8.190 nan 0.000 0.479 681 P HA 0.137 nan 4.420 nan 0.000 0.269 681 P C -1.891 175.288 177.300 -0.202 0.000 1.215 681 P CA -1.128 61.855 63.100 -0.195 0.000 0.780 681 P CB 0.116 31.701 31.700 -0.193 0.000 0.898 682 P HA 0.037 nan 4.420 nan 0.000 0.245 682 P C -0.049 177.145 177.300 -0.177 0.000 1.212 682 P CA 0.962 63.954 63.100 -0.180 0.000 0.774 682 P CB 0.091 31.680 31.700 -0.185 0.000 0.999 683 M N -4.186 115.269 119.600 -0.243 0.000 2.572 683 M HA 0.552 5.034 4.480 0.004 0.000 0.299 683 M C -0.255 175.931 176.300 -0.191 0.000 1.205 683 M CA -0.625 54.548 55.300 -0.212 0.000 0.876 683 M CB 2.032 34.487 32.600 -0.240 0.000 1.728 683 M HN -0.354 nan 8.290 nan 0.000 0.458 684 S N 0.513 116.157 115.700 -0.093 0.000 3.581 684 S HA -0.180 4.293 4.470 0.004 0.000 0.354 684 S C 1.110 175.687 174.600 -0.039 0.000 1.059 684 S CA 0.760 58.945 58.200 -0.025 0.000 1.060 684 S CB -2.099 61.157 63.200 0.093 0.000 0.908 684 S HN 1.218 nan 8.310 nan 0.000 0.475 685 G N 2.279 111.034 108.800 -0.074 0.000 2.649 685 G HA2 -0.351 3.611 3.960 0.004 0.000 0.220 685 G HA3 -0.351 3.611 3.960 0.004 0.000 0.220 685 G C 1.439 176.250 174.900 -0.150 0.000 1.189 685 G CA 1.635 46.709 45.100 -0.044 0.000 0.777 685 G HN 1.346 nan 8.290 nan 0.000 0.602 686 S N 0.492 115.878 115.700 -0.523 0.000 2.603 686 S HA 0.109 4.582 4.470 0.004 0.000 0.220 686 S C 2.021 176.595 174.600 -0.043 0.000 0.967 686 S CA 0.752 58.489 58.200 -0.772 0.000 0.920 686 S CB -0.345 62.009 63.200 -1.411 0.000 0.773 686 S HN 0.760 nan 8.310 nan 0.000 0.529 687 I N 0.642 121.228 120.570 0.027 0.000 3.875 687 I HA 0.289 4.461 4.170 0.004 0.000 0.329 687 I C 0.387 176.635 176.117 0.218 0.000 1.295 687 I CA -0.359 61.023 61.300 0.137 0.000 1.129 687 I CB -0.403 37.669 38.000 0.120 0.000 1.008 687 I HN 0.211 nan 8.210 nan 0.000 0.413 688 T N -1.680 113.000 114.554 0.210 0.000 2.902 688 T HA 0.473 4.825 4.350 0.004 0.000 0.283 688 T C -1.628 173.246 174.700 0.290 0.000 1.009 688 T CA -1.913 60.322 62.100 0.223 0.000 1.051 688 T CB 1.734 70.686 68.868 0.140 0.000 0.999 688 T HN -0.081 nan 8.240 nan 0.000 0.474 689 P HA -0.036 nan 4.420 nan 0.000 0.223 689 P C 1.797 179.299 177.300 0.337 0.000 1.151 689 P CA 0.697 63.978 63.100 0.303 0.000 0.787 689 P CB -0.311 31.510 31.700 0.201 0.000 0.788 690 V N -3.469 116.595 119.914 0.250 0.000 2.594 690 V HA -0.201 3.921 4.120 0.004 0.000 0.253 690 V C 2.356 178.542 176.094 0.153 0.000 1.069 690 V CA 1.189 63.600 62.300 0.186 0.000 1.082 690 V CB -2.270 29.582 31.823 0.049 0.000 0.680 690 V HN -0.099 nan 8.190 nan 0.000 0.469 691 F N 1.664 121.613 119.950 -0.001 0.000 2.161 691 F HA -0.188 4.341 4.527 0.004 0.000 0.300 691 F C 2.455 178.395 175.800 0.234 0.000 1.089 691 F CA 2.288 60.294 58.000 0.011 0.000 1.282 691 F CB -0.220 38.700 39.000 -0.134 0.000 1.010 691 F HN 0.274 nan 8.300 nan 0.000 0.485 692 H N -1.166 118.237 119.070 0.555 0.000 2.539 692 H HA 0.094 4.652 4.556 0.004 0.000 0.269 692 H C 0.309 175.884 175.328 0.412 0.000 0.980 692 H CA 0.146 56.476 56.048 0.470 0.000 1.152 692 H CB -0.067 29.944 29.762 0.414 0.000 1.407 692 H HN 0.241 nan 8.280 nan 0.000 0.564 693 Q N 2.160 122.244 119.800 0.474 0.000 2.331 693 Q HA 0.125 4.468 4.340 0.004 0.000 0.257 693 Q C -0.521 175.721 176.000 0.404 0.000 0.957 693 Q CA -0.307 55.722 55.803 0.377 0.000 0.923 693 Q CB 0.614 29.538 28.738 0.311 0.000 1.212 693 Q HN 0.248 nan 8.270 nan 0.000 0.443 694 E N 3.499 123.886 120.200 0.313 0.000 2.398 694 E HA 0.200 4.553 4.350 0.004 0.000 0.263 694 E C -0.443 176.302 176.600 0.242 0.000 1.046 694 E CA 0.434 56.977 56.400 0.238 0.000 0.908 694 E CB 0.728 30.552 29.700 0.206 0.000 0.963 694 E HN 0.599 nan 8.360 nan 0.000 0.431 695 M N 2.187 121.933 119.600 0.243 0.000 2.593 695 M HA 0.434 4.917 4.480 0.004 0.000 0.290 695 M C -1.136 175.293 176.300 0.214 0.000 1.244 695 M CA -0.706 54.756 55.300 0.271 0.000 0.857 695 M CB 1.771 34.576 32.600 0.342 0.000 1.738 695 M HN 0.237 nan 8.290 nan 0.000 0.461 696 L N 1.493 122.855 121.223 0.231 0.000 2.362 696 L HA 0.532 4.875 4.340 0.004 0.000 0.275 696 L C -0.695 176.246 176.870 0.118 0.000 0.998 696 L CA -0.466 54.506 54.840 0.220 0.000 0.820 696 L CB 1.871 44.131 42.059 0.334 0.000 1.270 696 L HN 0.712 nan 8.230 nan 0.000 0.415 697 N N 2.872 121.637 118.700 0.108 0.000 2.417 697 N HA 0.564 5.306 4.740 0.004 0.000 0.274 697 N C -1.707 173.851 175.510 0.079 0.000 0.987 697 N CA -0.360 52.682 53.050 -0.013 0.000 0.912 697 N CB 1.405 39.911 38.487 0.031 0.000 1.177 697 N HN 0.505 nan 8.380 nan 0.000 0.490 698 Y N 0.087 120.410 120.300 0.039 0.000 2.689 698 Y HA 0.492 5.045 4.550 0.004 0.000 0.333 698 Y C -1.326 174.582 175.900 0.013 0.000 1.208 698 Y CA -1.342 56.776 58.100 0.030 0.000 1.055 698 Y CB 0.893 39.383 38.460 0.049 0.000 1.304 698 Y HN 0.208 nan 8.280 nan 0.000 0.455 699 R N 1.710 122.337 120.500 0.212 0.000 2.310 699 R HA 0.658 5.000 4.340 0.004 0.000 0.324 699 R C -1.481 174.891 176.300 0.121 0.000 0.955 699 R CA -0.532 55.622 56.100 0.090 0.000 0.830 699 R CB 1.206 31.538 30.300 0.052 0.000 1.154 699 R HN 0.649 nan 8.270 nan 0.000 0.458 700 L N 2.130 123.397 121.223 0.073 0.000 2.331 700 L HA 0.551 4.893 4.340 0.004 0.000 0.275 700 L C 0.493 177.373 176.870 0.016 0.000 1.022 700 L CA -0.835 54.044 54.840 0.066 0.000 0.812 700 L CB 2.030 44.130 42.059 0.069 0.000 1.257 700 L HN 0.629 nan 8.230 nan 0.000 0.435 701 T N -0.692 113.879 114.554 0.028 0.000 2.925 701 T HA 0.580 4.933 4.350 0.004 0.000 0.285 701 T C -2.563 172.175 174.700 0.063 0.000 1.021 701 T CA -2.177 59.932 62.100 0.015 0.000 1.042 701 T CB 1.520 70.403 68.868 0.024 0.000 1.037 701 T HN 0.208 nan 8.240 nan 0.000 0.481 702 P HA 0.293 nan 4.420 nan 0.000 0.269 702 P C -0.566 176.647 177.300 -0.145 0.000 1.217 702 P CA -0.187 62.876 63.100 -0.061 0.000 0.783 702 P CB 0.412 32.069 31.700 -0.072 0.000 0.898 703 S N -0.080 115.476 115.700 -0.240 0.000 2.570 703 S HA 0.631 5.103 4.470 0.004 0.000 0.270 703 S C -1.276 173.068 174.600 -0.426 0.000 1.149 703 S CA -0.853 57.187 58.200 -0.266 0.000 0.837 703 S CB 0.665 63.790 63.200 -0.125 0.000 1.124 703 S HN 0.122 nan 8.310 nan 0.000 0.465 704 F N 1.497 121.376 119.950 -0.118 0.000 2.410 704 F HA 0.581 5.111 4.527 0.004 0.000 0.349 704 F C 0.903 176.584 175.800 -0.197 0.000 1.117 704 F CA -0.195 57.722 58.000 -0.138 0.000 1.104 704 F CB 1.187 40.078 39.000 -0.182 0.000 1.122 704 F HN 0.490 nan 8.300 nan 0.000 0.483 705 E N 2.391 122.591 120.200 -0.001 0.000 2.312 705 E HA 0.263 4.616 4.350 0.004 0.000 0.267 705 E C -1.195 175.303 176.600 -0.171 0.000 0.894 705 E CA -0.947 55.376 56.400 -0.128 0.000 0.773 705 E CB 1.923 31.603 29.700 -0.033 0.000 1.241 705 E HN 0.445 nan 8.360 nan 0.000 0.432 706 Y N 0.943 121.264 120.300 0.034 0.000 2.379 706 Y HA 0.099 4.651 4.550 0.004 0.000 0.337 706 Y C 1.065 176.961 175.900 -0.006 0.000 1.238 706 Y CA 0.093 58.200 58.100 0.012 0.000 1.405 706 Y CB 0.699 39.155 38.460 -0.005 0.000 1.310 706 Y HN 0.247 nan 8.280 nan 0.000 0.569 707 Q N 1.793 121.684 119.800 0.152 0.000 2.456 707 Q HA 0.574 4.917 4.340 0.004 0.000 0.283 707 Q C -2.973 173.001 176.000 -0.043 0.000 1.084 707 Q CA -2.528 53.296 55.803 0.035 0.000 0.801 707 Q CB 1.724 30.463 28.738 0.001 0.000 1.434 707 Q HN 0.314 nan 8.270 nan 0.000 0.419 708 P HA 0.071 nan 4.420 nan 0.000 0.271 708 P C -0.742 176.351 177.300 -0.345 0.000 1.218 708 P CA -0.136 62.852 63.100 -0.188 0.000 0.780 708 P CB 0.427 32.027 31.700 -0.166 0.000 0.901 709 D N 3.259 123.347 120.400 -0.521 0.000 2.488 709 D HA -0.023 4.620 4.640 0.004 0.000 0.238 709 D C -1.108 174.559 176.300 -1.055 0.000 1.138 709 D CA -0.751 52.661 54.000 -0.980 0.000 0.873 709 D CB 0.371 40.231 40.800 -1.566 0.000 1.183 709 D HN 0.287 nan 8.370 nan 0.000 0.458 710 P HA -0.095 nan 4.420 nan 0.000 0.222 710 P C 1.412 178.163 177.300 -0.915 0.000 1.153 710 P CA 0.822 63.332 63.100 -0.983 0.000 0.798 710 P CB -0.121 30.768 31.700 -1.352 0.000 0.796 711 W N 0.555 121.372 121.300 -0.805 0.000 2.421 711 W HA 0.020 4.683 4.660 0.004 0.000 0.270 711 W C 1.363 177.888 176.519 0.010 0.000 1.233 711 W CA 0.467 57.658 57.345 -0.255 0.000 1.226 711 W CB -2.196 27.302 29.460 0.065 0.000 1.121 711 W HN -0.172 nan 8.180 nan 0.000 0.579 712 N N 0.486 119.027 118.700 -0.265 0.000 2.331 712 N HA -0.098 4.645 4.740 0.004 0.000 0.180 712 N C 1.734 177.224 175.510 -0.034 0.000 1.019 712 N CA 2.483 55.479 53.050 -0.090 0.000 0.881 712 N CB -0.519 37.835 38.487 -0.222 0.000 0.972 712 N HN 0.532 nan 8.380 nan 0.000 0.435 713 T N -3.485 111.013 114.554 -0.093 0.000 2.999 713 T HA 0.039 4.392 4.350 0.004 0.000 0.247 713 T C 0.756 175.455 174.700 -0.000 0.000 1.012 713 T CA -0.199 61.869 62.100 -0.052 0.000 1.048 713 T CB -0.326 68.482 68.868 -0.100 0.000 1.020 713 T HN 0.097 nan 8.240 nan 0.000 0.478 714 H N 1.682 120.698 119.070 -0.090 0.000 3.094 714 H HA 0.335 4.893 4.556 0.004 0.000 0.320 714 H C -0.505 174.779 175.328 -0.074 0.000 1.000 714 H CA 0.078 56.062 56.048 -0.107 0.000 1.413 714 H CB 0.314 29.996 29.762 -0.134 0.000 1.405 714 H HN 0.076 nan 8.280 nan 0.000 0.586 715 V N 7.395 126.865 119.914 -0.741 0.000 2.389 715 V HA -0.009 4.113 4.120 0.004 0.000 0.264 715 V C -0.227 175.419 176.094 -0.748 0.000 1.049 715 V CA -0.342 61.660 62.300 -0.496 0.000 0.932 715 V CB -0.401 31.243 31.823 -0.298 0.000 1.011 715 V HN 0.732 nan 8.190 nan 0.000 0.475 716 W N 5.137 126.325 121.300 -0.187 0.000 2.253 716 W HA 0.280 4.943 4.660 0.004 0.000 0.322 716 W C 1.297 177.809 176.519 -0.011 0.000 1.342 716 W CA -0.296 57.065 57.345 0.027 0.000 1.218 716 W CB 0.597 30.134 29.460 0.128 0.000 1.205 716 W HN 0.508 nan 8.180 nan 0.000 0.551 717 K N 2.321 122.858 120.400 0.227 0.000 2.242 717 K HA 0.325 4.647 4.320 0.004 0.000 0.200 717 K C 0.939 177.630 176.600 0.150 0.000 1.050 717 K CA 0.705 57.068 56.287 0.127 0.000 0.981 717 K CB 0.156 32.694 32.500 0.063 0.000 0.795 717 K HN 0.704 nan 8.250 nan 0.000 0.477 718 G N 0.000 108.933 108.800 0.221 0.000 5.446 718 G HA2 0.000 3.963 3.960 0.004 0.000 0.244 718 G HA3 0.000 3.963 3.960 0.004 0.000 0.244 718 G CA 0.000 45.190 45.100 0.150 0.000 0.502 718 G HN 0.000 nan 8.290 nan 0.000 0.925