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 3nm0_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 0.000 175.977 176.300 -0.539 0.000 0.893 299 R CA 0.000 55.842 56.100 -0.429 0.000 0.921 299 R CB 0.000 30.224 30.300 -0.127 0.000 0.687 300 F N 4.385 124.397 119.950 0.102 0.000 2.520 300 F HA 0.562 5.091 4.527 0.004 0.000 0.322 300 F C -0.168 175.691 175.800 0.097 0.000 1.103 300 F CA -0.865 57.210 58.000 0.125 0.000 0.926 300 F CB 1.893 40.932 39.000 0.065 0.000 1.154 300 F HN 0.095 nan 8.300 nan 0.000 0.453 301 L N 3.549 124.937 121.223 0.274 0.000 2.346 301 L HA 0.530 4.873 4.340 0.004 0.000 0.276 301 L C -0.585 176.376 176.870 0.151 0.000 1.006 301 L CA -0.878 54.022 54.840 0.100 0.000 0.817 301 L CB 2.088 44.064 42.059 -0.137 0.000 1.272 301 L HN 0.569 nan 8.230 nan 0.000 0.421 302 K N 2.670 123.129 120.400 0.098 0.000 2.164 302 K HA 0.657 4.980 4.320 0.004 0.000 0.258 302 K C -0.928 175.704 176.600 0.054 0.000 0.951 302 K CA -0.715 55.615 56.287 0.071 0.000 0.844 302 K CB 2.626 35.141 32.500 0.025 0.000 1.099 302 K HN 0.403 nan 8.250 nan 0.000 0.435 303 V N -0.672 119.254 119.914 0.019 0.000 2.680 303 V HA 0.558 4.680 4.120 0.004 0.000 0.309 303 V C -0.642 175.404 176.094 -0.081 0.000 1.052 303 V CA -1.001 61.300 62.300 0.003 0.000 0.908 303 V CB 1.604 33.444 31.823 0.028 0.000 1.001 303 V HN 0.753 nan 8.190 nan 0.000 0.431 304 K N 3.135 123.492 120.400 -0.073 0.000 2.259 304 K HA 0.446 4.768 4.320 0.004 0.000 0.252 304 K C -0.788 175.712 176.600 -0.166 0.000 0.936 304 K CA -0.683 55.469 56.287 -0.226 0.000 0.810 304 K CB 1.709 33.929 32.500 -0.466 0.000 1.143 304 K HN 0.901 nan 8.250 nan 0.000 0.427 305 N N 3.879 122.473 118.700 -0.176 0.000 2.422 305 N HA 0.097 4.840 4.740 0.004 0.000 0.266 305 N C -0.349 175.113 175.510 -0.079 0.000 1.007 305 N CA -0.305 52.735 53.050 -0.018 0.000 0.941 305 N CB 0.514 39.018 38.487 0.029 0.000 1.115 305 N HN 0.686 nan 8.380 nan 0.000 0.492 306 W N 2.007 123.383 121.300 0.126 0.000 3.047 306 W HA 0.143 4.805 4.660 0.003 0.000 0.250 306 W C 2.024 178.595 176.519 0.086 0.000 1.314 306 W CA -0.177 57.237 57.345 0.114 0.000 1.540 306 W CB 0.402 29.955 29.460 0.155 0.000 1.127 306 W HN 0.673 nan 8.180 nan 0.000 0.679 307 E N -0.076 120.256 120.200 0.221 0.000 2.102 307 E HA -0.126 4.227 4.350 0.004 0.000 0.190 307 E C 1.951 178.563 176.600 0.021 0.000 0.971 307 E CA 1.777 58.204 56.400 0.046 0.000 0.821 307 E CB -0.009 29.641 29.700 -0.084 0.000 0.777 307 E HN 0.179 nan 8.360 nan 0.000 0.460 308 T N -2.627 111.935 114.554 0.014 0.000 3.022 308 T HA 0.114 4.466 4.350 0.004 0.000 0.250 308 T C 0.276 174.941 174.700 -0.058 0.000 1.060 308 T CA 0.495 62.584 62.100 -0.019 0.000 1.013 308 T CB 0.177 69.038 68.868 -0.013 0.000 0.982 308 T HN 0.068 nan 8.240 nan 0.000 0.508 309 D N 0.151 120.489 120.400 -0.104 0.000 3.059 309 D HA -0.126 4.516 4.640 0.004 0.000 0.213 309 D C -0.154 176.047 176.300 -0.165 0.000 1.144 309 D CA 0.609 54.502 54.000 -0.178 0.000 0.975 309 D CB -2.071 38.646 40.800 -0.138 0.000 1.125 309 D HN 0.467 nan 8.370 nan 0.000 0.412 310 V N 0.804 120.641 119.914 -0.127 0.000 2.540 310 V HA 0.132 4.255 4.120 0.004 0.000 0.297 310 V C 0.919 176.918 176.094 -0.159 0.000 1.024 310 V CA 0.018 62.245 62.300 -0.121 0.000 1.105 310 V CB 1.329 33.096 31.823 -0.093 0.000 0.938 310 V HN -0.018 nan 8.190 nan 0.000 0.482 311 V N 7.132 126.954 119.914 -0.153 0.000 2.459 311 V HA 0.539 4.661 4.120 0.004 0.000 0.295 311 V C -0.093 175.907 176.094 -0.157 0.000 1.029 311 V CA -0.537 61.666 62.300 -0.161 0.000 0.874 311 V CB 1.623 33.360 31.823 -0.143 0.000 0.985 311 V HN 0.632 nan 8.190 nan 0.000 0.438 312 L N 3.160 124.260 121.223 -0.205 0.000 2.333 312 L HA 0.729 5.072 4.340 0.004 0.000 0.269 312 L C -0.072 176.763 176.870 -0.058 0.000 1.010 312 L CA -0.419 54.272 54.840 -0.248 0.000 0.818 312 L CB 2.490 44.098 42.059 -0.752 0.000 1.306 312 L HN 0.533 nan 8.230 nan 0.000 0.430 313 T N 0.128 114.763 114.554 0.135 0.000 2.809 313 T HA 0.218 4.570 4.350 0.004 0.000 0.284 313 T C -1.003 173.952 174.700 0.424 0.000 0.992 313 T CA -0.463 61.776 62.100 0.232 0.000 0.957 313 T CB 1.346 70.285 68.868 0.118 0.000 0.942 313 T HN 0.452 nan 8.240 nan 0.000 0.439 314 D N 2.117 122.779 120.400 0.437 0.000 2.232 314 D HA 0.264 4.906 4.640 0.004 0.000 0.242 314 D C 0.821 177.318 176.300 0.327 0.000 1.093 314 D CA -0.309 53.907 54.000 0.359 0.000 0.845 314 D CB 1.694 42.727 40.800 0.387 0.000 1.124 314 D HN 0.627 nan 8.370 nan 0.000 0.467 315 T N 0.975 115.601 114.554 0.120 0.000 2.955 315 T HA -0.034 4.318 4.350 0.004 0.000 0.251 315 T C 1.844 176.343 174.700 -0.335 0.000 1.002 315 T CA -0.252 61.785 62.100 -0.105 0.000 0.970 315 T CB 0.066 68.916 68.868 -0.030 0.000 1.091 315 T HN 0.247 nan 8.240 nan 0.000 0.495 316 L N 3.260 124.367 121.223 -0.192 0.000 2.187 316 L HA -0.100 4.243 4.340 0.004 0.000 0.213 316 L C 2.550 179.186 176.870 -0.390 0.000 1.100 316 L CA 1.858 56.581 54.840 -0.195 0.000 0.765 316 L CB -0.930 41.103 42.059 -0.043 0.000 0.904 316 L HN 0.589 nan 8.230 nan 0.000 0.437 317 H N -1.293 117.410 119.070 -0.613 0.000 2.518 317 H HA -0.149 4.409 4.556 0.004 0.000 0.292 317 H C 1.899 176.912 175.328 -0.525 0.000 1.068 317 H CA 1.415 56.793 56.048 -1.117 0.000 1.275 317 H CB -0.692 28.470 29.762 -1.000 0.000 1.375 317 H HN 0.446 nan 8.280 nan 0.000 0.563 318 L N 0.458 121.159 121.223 -0.870 0.000 2.362 318 L HA -0.086 4.256 4.340 0.004 0.000 0.219 318 L C 1.814 178.521 176.870 -0.272 0.000 1.134 318 L CA 0.832 55.368 54.840 -0.507 0.000 0.807 318 L CB -0.144 41.612 42.059 -0.504 0.000 0.927 318 L HN 0.100 nan 8.230 nan 0.000 0.447 319 K N -0.487 119.770 120.400 -0.240 0.000 2.404 319 K HA 0.139 4.461 4.320 0.004 0.000 0.194 319 K C 0.776 177.342 176.600 -0.058 0.000 1.023 319 K CA 0.077 56.292 56.287 -0.119 0.000 1.094 319 K CB 0.314 32.763 32.500 -0.085 0.000 0.841 319 K HN 0.048 nan 8.250 nan 0.000 0.523 320 S N 0.942 116.594 115.700 -0.079 0.000 2.565 320 S HA 0.180 4.652 4.470 0.004 0.000 0.276 320 S C 0.979 175.580 174.600 0.002 0.000 1.326 320 S CA -0.000 58.206 58.200 0.011 0.000 1.045 320 S CB 0.695 63.916 63.200 0.035 0.000 0.918 320 S HN 0.418 nan 8.310 nan 0.000 0.505 321 T N 2.551 117.122 114.554 0.027 0.000 3.048 321 T HA 0.308 4.661 4.350 0.004 0.000 0.254 321 T C 0.572 175.288 174.700 0.028 0.000 0.942 321 T CA -0.342 61.769 62.100 0.018 0.000 0.931 321 T CB -0.388 68.489 68.868 0.014 0.000 1.220 321 T HN 0.465 nan 8.240 nan 0.000 0.503 322 L N 1.970 123.216 121.223 0.038 0.000 2.452 322 L HA 0.388 4.731 4.340 0.004 0.000 0.267 322 L C 0.407 177.303 176.870 0.042 0.000 1.188 322 L CA -0.347 54.516 54.840 0.037 0.000 0.821 322 L CB 0.405 42.486 42.059 0.037 0.000 1.102 322 L HN 0.233 nan 8.230 nan 0.000 0.470 323 E N -0.283 119.937 120.200 0.034 0.000 2.319 323 E HA 0.108 4.460 4.350 0.004 0.000 0.268 323 E C 0.533 177.154 176.600 0.036 0.000 1.050 323 E CA -0.047 56.373 56.400 0.034 0.000 0.878 323 E CB 1.362 31.078 29.700 0.026 0.000 1.066 323 E HN 0.699 nan 8.360 nan 0.000 0.406 324 T N -1.001 113.576 114.554 0.038 0.000 3.035 324 T HA 0.180 4.533 4.350 0.004 0.000 0.259 324 T C 1.414 176.129 174.700 0.025 0.000 1.078 324 T CA 0.439 62.560 62.100 0.035 0.000 1.132 324 T CB 0.164 69.058 68.868 0.044 0.000 0.900 324 T HN 0.762 nan 8.240 nan 0.000 0.480 325 G N 0.374 109.188 108.800 0.024 0.000 2.254 325 G HA2 -0.234 3.728 3.960 0.004 0.000 0.225 325 G HA3 -0.234 3.728 3.960 0.004 0.000 0.225 325 G C 0.327 175.241 174.900 0.024 0.000 1.003 325 G CA -0.230 44.884 45.100 0.023 0.000 0.622 325 G HN 0.747 nan 8.290 nan 0.000 0.507 326 C N 1.906 121.219 119.300 0.023 0.000 2.520 326 C HA 0.830 5.292 4.460 0.004 0.000 0.376 326 C C 1.092 176.090 174.990 0.013 0.000 1.268 326 C CA 0.667 59.696 59.018 0.019 0.000 2.414 326 C CB 0.779 28.529 27.740 0.016 0.000 2.521 326 C HN 1.020 nan 8.230 nan 0.000 0.618 327 T N -1.409 113.150 114.554 0.008 0.000 2.804 327 T HA 0.392 4.744 4.350 0.004 0.000 0.290 327 T C 0.262 174.928 174.700 -0.057 0.000 1.099 327 T CA -0.548 61.544 62.100 -0.012 0.000 1.011 327 T CB 1.014 69.894 68.868 0.019 0.000 1.291 327 T HN 0.524 nan 8.240 nan 0.000 0.523 328 E N -0.510 119.601 120.200 -0.149 0.000 2.409 328 E HA -0.000 4.352 4.350 0.004 0.000 0.198 328 E C 1.146 177.563 176.600 -0.304 0.000 1.024 328 E CA 1.233 57.479 56.400 -0.256 0.000 0.861 328 E CB -0.330 29.151 29.700 -0.365 0.000 0.788 328 E HN 0.771 nan 8.360 nan 0.000 0.521 329 H N -1.295 117.775 119.070 0.001 0.000 2.750 329 H HA 0.411 4.969 4.556 0.004 0.000 0.263 329 H C -0.037 175.291 175.328 -0.000 0.000 0.964 329 H CA -0.156 55.892 56.048 0.000 0.000 1.205 329 H CB 1.211 30.974 29.762 0.001 0.000 1.454 329 H HN 0.003 nan 8.280 nan 0.000 0.503 330 I N 0.328 120.952 120.570 0.089 0.000 2.692 330 I HA 0.242 4.414 4.170 0.004 0.000 0.293 330 I C -1.459 174.675 176.117 0.029 0.000 1.200 330 I CA -0.988 60.345 61.300 0.056 0.000 1.036 330 I CB 1.730 39.764 38.000 0.057 0.000 1.258 330 I HN 0.095 nan 8.210 nan 0.000 0.421 331 C N 7.872 127.183 119.300 0.019 0.000 2.303 331 C HA 0.539 5.002 4.460 0.004 0.000 0.326 331 C C 0.768 175.769 174.990 0.019 0.000 1.285 331 C CA -0.581 58.445 59.018 0.013 0.000 1.675 331 C CB 0.643 28.383 27.740 -0.000 0.000 2.289 331 C HN 0.818 nan 8.230 nan 0.000 0.512 332 M N 4.947 124.561 119.600 0.024 0.000 2.655 332 M HA 0.188 4.670 4.480 0.004 0.000 0.311 332 M C 1.749 178.072 176.300 0.039 0.000 1.229 332 M CA 0.125 55.443 55.300 0.030 0.000 0.972 332 M CB -0.283 32.334 32.600 0.028 0.000 1.366 332 M HN 1.018 nan 8.290 nan 0.000 0.500 333 G N 1.297 110.120 108.800 0.039 0.000 2.479 333 G HA2 -0.188 3.775 3.960 0.004 0.000 0.220 333 G HA3 -0.188 3.775 3.960 0.004 0.000 0.220 333 G C 1.394 176.352 174.900 0.097 0.000 1.115 333 G CA 1.346 46.482 45.100 0.059 0.000 0.757 333 G HN 0.589 nan 8.290 nan 0.000 0.560 334 S N -0.415 115.336 115.700 0.085 0.000 2.554 334 S HA 0.378 4.851 4.470 0.004 0.000 0.226 334 S C 0.540 175.202 174.600 0.103 0.000 0.980 334 S CA -0.636 57.630 58.200 0.111 0.000 0.939 334 S CB 0.201 63.450 63.200 0.082 0.000 0.832 334 S HN -0.001 nan 8.310 nan 0.000 0.486 335 I N 2.623 123.242 120.570 0.082 0.000 2.416 335 I HA 0.233 4.405 4.170 0.004 0.000 0.288 335 I C 1.571 177.739 176.117 0.085 0.000 1.051 335 I CA -0.102 61.237 61.300 0.065 0.000 1.375 335 I CB 0.271 38.294 38.000 0.039 0.000 1.407 335 I HN 0.292 nan 8.210 nan 0.000 0.516 336 M N 5.625 125.277 119.600 0.086 0.000 2.132 336 M HA -0.045 4.438 4.480 0.004 0.000 0.263 336 M C 0.383 176.684 176.300 0.001 0.000 1.065 336 M CA 1.727 57.093 55.300 0.110 0.000 1.122 336 M CB 0.009 32.664 32.600 0.092 0.000 1.365 336 M HN 0.384 nan 8.290 nan 0.000 0.411 337 L N 0.928 122.130 121.223 -0.036 0.000 2.445 337 L HA 0.359 4.701 4.340 0.004 0.000 0.252 337 L C -2.204 174.656 176.870 -0.015 0.000 1.105 337 L CA -1.716 53.087 54.840 -0.062 0.000 0.943 337 L CB 0.091 42.084 42.059 -0.110 0.000 1.277 337 L HN -0.003 nan 8.230 nan 0.000 0.465 349 R N 3.211 123.710 120.500 -0.001 0.000 2.643 349 R HA 0.467 4.809 4.340 0.004 0.000 0.270 349 R C 0.463 176.776 176.300 0.022 0.000 1.061 349 R CA 0.492 56.600 56.100 0.012 0.000 1.107 349 R CB 0.980 31.289 30.300 0.015 0.000 0.999 349 R HN 0.938 nan 8.270 nan 0.000 0.460 350 T N -1.167 113.404 114.554 0.028 0.000 2.874 350 T HA 0.167 4.519 4.350 0.004 0.000 0.281 350 T C 1.080 175.810 174.700 0.049 0.000 0.994 350 T CA -0.865 61.255 62.100 0.033 0.000 1.015 350 T CB 1.268 70.152 68.868 0.028 0.000 1.028 350 T HN 0.462 nan 8.240 nan 0.000 0.523 351 K N 0.458 120.889 120.400 0.050 0.000 2.074 351 K HA -0.211 4.111 4.320 0.004 0.000 0.209 351 K C 1.922 178.571 176.600 0.081 0.000 1.048 351 K CA 2.172 58.499 56.287 0.066 0.000 0.926 351 K CB -0.385 32.141 32.500 0.044 0.000 0.713 351 K HN 0.857 nan 8.250 nan 0.000 0.444 352 D N 0.953 121.389 120.400 0.059 0.000 2.117 352 D HA -0.195 4.448 4.640 0.004 0.000 0.197 352 D C 2.024 178.372 176.300 0.079 0.000 0.987 352 D CA 1.461 55.498 54.000 0.062 0.000 0.829 352 D CB 0.087 40.910 40.800 0.039 0.000 0.961 352 D HN 0.338 nan 8.370 nan 0.000 0.460 353 Q N -0.635 119.205 119.800 0.067 0.000 2.389 353 Q HA -0.029 4.313 4.340 0.004 0.000 0.204 353 Q C 2.040 178.085 176.000 0.076 0.000 0.944 353 Q CA 0.300 56.141 55.803 0.063 0.000 0.908 353 Q CB -0.143 28.621 28.738 0.043 0.000 1.002 353 Q HN 0.348 nan 8.270 nan 0.000 0.493 354 L N 0.263 121.546 121.223 0.099 0.000 2.068 354 L HA 0.062 4.404 4.340 0.004 0.000 0.204 354 L C 2.093 179.036 176.870 0.121 0.000 1.076 354 L CA 1.331 56.241 54.840 0.118 0.000 0.753 354 L CB -0.695 41.451 42.059 0.145 0.000 0.910 354 L HN 0.173 nan 8.230 nan 0.000 0.439 355 F N 1.635 121.596 119.950 0.018 0.000 2.126 355 F HA -0.100 4.429 4.527 0.004 0.000 0.299 355 F C -0.576 175.225 175.800 0.000 0.000 1.096 355 F CA 1.564 59.553 58.000 -0.018 0.000 1.255 355 F CB -1.487 37.492 39.000 -0.035 0.000 0.997 355 F HN 0.170 nan 8.300 nan 0.000 0.479 356 P HA -0.191 nan 4.420 nan 0.000 0.215 356 P C 2.078 179.321 177.300 -0.096 0.000 1.153 356 P CA 1.748 64.816 63.100 -0.053 0.000 0.853 356 P CB -0.228 31.497 31.700 0.041 0.000 0.788 357 L N -0.911 120.290 121.223 -0.038 0.000 2.093 357 L HA -0.108 4.234 4.340 0.004 0.000 0.208 357 L C 2.691 179.573 176.870 0.021 0.000 1.085 357 L CA 1.489 56.336 54.840 0.012 0.000 0.755 357 L CB -1.223 40.862 42.059 0.043 0.000 0.904 357 L HN -0.069 nan 8.230 nan 0.000 0.435 358 A N 0.315 123.088 122.820 -0.078 0.000 1.877 358 A HA -0.253 4.069 4.320 0.004 0.000 0.216 358 A C 2.404 179.880 177.584 -0.180 0.000 1.186 358 A CA 1.988 53.956 52.037 -0.116 0.000 0.620 358 A CB -0.457 18.254 19.000 -0.481 0.000 0.822 358 A HN 0.323 nan 8.150 nan 0.000 0.443 359 K N -0.244 119.868 120.400 -0.481 0.000 2.026 359 K HA -0.218 4.105 4.320 0.004 0.000 0.208 359 K C 2.120 178.666 176.600 -0.089 0.000 1.048 359 K CA 1.700 57.745 56.287 -0.402 0.000 0.929 359 K CB -0.211 31.937 32.500 -0.586 0.000 0.713 359 K HN 0.603 nan 8.250 nan 0.000 0.439 360 E N -0.201 119.980 120.200 -0.032 0.000 2.058 360 E HA -0.233 4.119 4.350 0.004 0.000 0.194 360 E C 1.922 178.592 176.600 0.116 0.000 0.997 360 E CA 1.426 57.859 56.400 0.056 0.000 0.801 360 E CB -0.229 29.508 29.700 0.062 0.000 0.746 360 E HN 0.375 nan 8.360 nan 0.000 0.450 361 F N 1.403 121.369 119.950 0.027 0.000 2.102 361 F HA -0.167 4.363 4.527 0.004 0.000 0.298 361 F C 2.079 177.940 175.800 0.101 0.000 1.105 361 F CA 1.397 59.444 58.000 0.079 0.000 1.239 361 F CB -0.380 38.678 39.000 0.095 0.000 0.991 361 F HN -0.010 nan 8.300 nan 0.000 0.474 362 L N -0.054 121.126 121.223 -0.072 0.000 2.046 362 L HA -0.224 4.118 4.340 0.004 0.000 0.208 362 L C 2.198 179.071 176.870 0.006 0.000 1.077 362 L CA 1.433 56.248 54.840 -0.041 0.000 0.747 362 L CB -0.903 41.239 42.059 0.138 0.000 0.896 362 L HN 0.092 nan 8.230 nan 0.000 0.432 363 D N -0.126 120.323 120.400 0.082 0.000 2.123 363 D HA -0.218 4.424 4.640 0.004 0.000 0.196 363 D C 2.306 178.640 176.300 0.056 0.000 0.992 363 D CA 1.252 55.362 54.000 0.183 0.000 0.833 363 D CB -0.141 40.845 40.800 0.310 0.000 0.954 363 D HN 0.385 nan 8.370 nan 0.000 0.455 364 Q N -0.974 118.786 119.800 -0.067 0.000 2.079 364 Q HA -0.172 4.170 4.340 0.004 0.000 0.200 364 Q C 2.051 177.838 176.000 -0.355 0.000 0.974 364 Q CA 1.048 56.773 55.803 -0.131 0.000 0.840 364 Q CB -0.225 28.486 28.738 -0.046 0.000 0.898 364 Q HN 0.397 nan 8.270 nan 0.000 0.430 365 Y N -0.094 119.736 120.300 -0.783 0.000 2.114 365 Y HA -0.301 4.251 4.550 0.004 0.000 0.284 365 Y C 1.702 177.116 175.900 -0.809 0.000 1.143 365 Y CA 1.623 58.988 58.100 -1.225 0.000 1.135 365 Y CB -0.446 37.215 38.460 -1.331 0.000 0.980 365 Y HN 0.086 nan 8.280 nan 0.000 0.499 366 Y N -0.115 119.786 120.300 -0.664 0.000 2.274 366 Y HA -0.219 4.333 4.550 0.004 0.000 0.290 366 Y C 2.788 178.444 175.900 -0.407 0.000 1.145 366 Y CA 1.732 59.442 58.100 -0.651 0.000 1.203 366 Y CB -0.563 37.353 38.460 -0.907 0.000 0.984 366 Y HN 0.110 nan 8.280 nan 0.000 0.533 367 S N -0.603 115.020 115.700 -0.129 0.000 2.368 367 S HA -0.228 4.245 4.470 0.004 0.000 0.225 367 S C 2.282 176.775 174.600 -0.179 0.000 1.030 367 S CA 1.442 59.593 58.200 -0.081 0.000 0.999 367 S CB -0.646 62.490 63.200 -0.106 0.000 0.844 367 S HN 0.650 nan 8.310 nan 0.000 0.459 368 S N 2.462 117.986 115.700 -0.294 0.000 2.399 368 S HA -0.068 4.404 4.470 0.004 0.000 0.231 368 S C 1.682 176.116 174.600 -0.276 0.000 1.022 368 S CA 1.135 59.198 58.200 -0.228 0.000 0.983 368 S CB -0.828 62.258 63.200 -0.190 0.000 0.803 368 S HN 0.724 nan 8.310 nan 0.000 0.480 369 I N -2.183 118.103 120.570 -0.474 0.000 3.812 369 I HA 0.387 4.559 4.170 0.004 0.000 0.320 369 I C 0.038 176.031 176.117 -0.208 0.000 1.276 369 I CA -0.483 60.587 61.300 -0.384 0.000 1.164 369 I CB -0.569 37.074 38.000 -0.595 0.000 1.009 369 I HN 0.024 nan 8.210 nan 0.000 0.431 370 K N 1.657 121.969 120.400 -0.146 0.000 3.096 370 K HA -0.146 4.177 4.320 0.004 0.000 0.266 370 K C -0.077 176.518 176.600 -0.008 0.000 1.043 370 K CA 0.323 56.578 56.287 -0.053 0.000 0.758 370 K CB -1.145 31.330 32.500 -0.041 0.000 1.260 370 K HN 0.461 nan 8.250 nan 0.000 0.481 371 R N 0.203 120.711 120.500 0.014 0.000 2.659 371 R HA 0.149 4.492 4.340 0.004 0.000 0.418 371 R C -0.260 176.136 176.300 0.160 0.000 1.076 371 R CA -0.410 55.752 56.100 0.103 0.000 1.093 371 R CB -0.048 30.352 30.300 0.167 0.000 1.400 371 R HN 0.196 nan 8.270 nan 0.000 0.583 372 F N 1.367 121.324 119.950 0.011 0.000 2.578 372 F HA 0.250 4.780 4.527 0.004 0.000 0.381 372 F C 1.413 177.315 175.800 0.169 0.000 1.069 372 F CA 1.675 59.716 58.000 0.068 0.000 1.231 372 F CB 0.649 39.655 39.000 0.010 0.000 1.086 372 F HN 0.552 nan 8.300 nan 0.000 0.564 373 G N 3.196 111.909 108.800 -0.146 0.000 2.179 373 G HA2 -0.296 3.667 3.960 0.004 0.000 0.260 373 G HA3 -0.296 3.667 3.960 0.004 0.000 0.260 373 G C 0.322 175.141 174.900 -0.135 0.000 0.977 373 G CA 0.286 45.218 45.100 -0.280 0.000 0.641 373 G HN 1.161 nan 8.290 nan 0.000 0.533 374 S N -0.480 115.190 115.700 -0.050 0.000 2.596 374 S HA 0.418 4.890 4.470 0.004 0.000 0.260 374 S C 1.435 175.974 174.600 -0.103 0.000 1.336 374 S CA 0.673 58.849 58.200 -0.041 0.000 0.993 374 S CB 1.576 64.788 63.200 0.019 0.000 0.923 374 S HN 0.499 nan 8.310 nan 0.000 0.567 375 K N 0.768 121.126 120.400 -0.070 0.000 2.063 375 K HA -0.170 4.152 4.320 0.004 0.000 0.208 375 K C 2.272 178.819 176.600 -0.089 0.000 1.048 375 K CA 1.442 57.681 56.287 -0.080 0.000 0.928 375 K CB -0.906 31.567 32.500 -0.044 0.000 0.713 375 K HN 0.772 nan 8.250 nan 0.000 0.442 376 A N 0.464 123.256 122.820 -0.047 0.000 1.902 376 A HA -0.234 4.089 4.320 0.004 0.000 0.217 376 A C 2.046 179.508 177.584 -0.203 0.000 1.181 376 A CA 1.799 53.825 52.037 -0.018 0.000 0.623 376 A CB -0.940 18.135 19.000 0.124 0.000 0.818 376 A HN 0.631 nan 8.150 nan 0.000 0.443 377 H N -1.343 117.351 119.070 -0.627 0.000 2.293 377 H HA -0.137 4.421 4.556 0.004 0.000 0.300 377 H C 2.049 177.004 175.328 -0.622 0.000 1.082 377 H CA 1.599 56.922 56.048 -1.208 0.000 1.308 377 H CB -0.072 29.086 29.762 -1.006 0.000 1.375 377 H HN 0.317 nan 8.280 nan 0.000 0.495 378 M N 0.907 120.234 119.600 -0.454 0.000 2.117 378 M HA -0.152 4.331 4.480 0.004 0.000 0.262 378 M C 1.721 177.889 176.300 -0.219 0.000 1.065 378 M CA 1.157 56.227 55.300 -0.383 0.000 1.114 378 M CB -0.824 31.600 32.600 -0.293 0.000 1.361 378 M HN 0.338 nan 8.290 nan 0.000 0.408 379 D N -0.276 120.030 120.400 -0.157 0.000 2.117 379 D HA -0.158 4.484 4.640 0.004 0.000 0.197 379 D C 2.108 178.376 176.300 -0.053 0.000 0.987 379 D CA 1.154 55.105 54.000 -0.082 0.000 0.829 379 D CB -0.273 40.499 40.800 -0.046 0.000 0.961 379 D HN 0.154 nan 8.370 nan 0.000 0.460 380 R N 0.749 121.214 120.500 -0.058 0.000 2.081 380 R HA -0.020 4.322 4.340 0.004 0.000 0.235 380 R C 2.332 178.638 176.300 0.010 0.000 1.131 380 R CA 0.892 57.002 56.100 0.016 0.000 0.960 380 R CB -0.806 29.553 30.300 0.099 0.000 0.856 380 R HN 0.183 nan 8.270 nan 0.000 0.436 381 L N 0.224 121.421 121.223 -0.044 0.000 2.012 381 L HA -0.200 4.142 4.340 0.004 0.000 0.210 381 L C 2.452 179.373 176.870 0.086 0.000 1.073 381 L CA 1.863 56.711 54.840 0.014 0.000 0.748 381 L CB -0.611 41.409 42.059 -0.064 0.000 0.891 381 L HN 0.270 nan 8.230 nan 0.000 0.431 382 E N 0.533 120.732 120.200 -0.001 0.000 2.058 382 E HA -0.286 4.067 4.350 0.004 0.000 0.194 382 E C 1.980 178.580 176.600 -0.000 0.000 0.997 382 E CA 1.772 58.161 56.400 -0.018 0.000 0.801 382 E CB -0.090 29.580 29.700 -0.049 0.000 0.746 382 E HN 0.428 nan 8.360 nan 0.000 0.450 383 E N -0.590 119.617 120.200 0.012 0.000 2.077 383 E HA -0.157 4.195 4.350 0.004 0.000 0.193 383 E C 2.022 178.648 176.600 0.043 0.000 0.989 383 E CA 1.546 57.963 56.400 0.027 0.000 0.800 383 E CB 0.018 29.742 29.700 0.040 0.000 0.746 383 E HN 0.188 nan 8.360 nan 0.000 0.452 384 V N 1.866 121.807 119.914 0.044 0.000 2.358 384 V HA -0.266 3.857 4.120 0.004 0.000 0.246 384 V C 2.416 178.547 176.094 0.062 0.000 1.047 384 V CA 2.003 64.300 62.300 -0.005 0.000 1.035 384 V CB -0.862 30.847 31.823 -0.190 0.000 0.658 384 V HN 0.446 nan 8.190 nan 0.000 0.452 385 N N 0.233 119.024 118.700 0.151 0.000 2.069 385 N HA -0.250 4.492 4.740 0.004 0.000 0.191 385 N C 1.928 177.397 175.510 -0.068 0.000 1.031 385 N CA 1.602 54.636 53.050 -0.026 0.000 0.852 385 N CB -0.026 38.266 38.487 -0.326 0.000 1.018 385 N HN 0.490 nan 8.380 nan 0.000 0.423 386 K N 0.584 120.961 120.400 -0.038 0.000 2.097 386 K HA -0.149 4.174 4.320 0.004 0.000 0.205 386 K C 1.958 178.565 176.600 0.011 0.000 1.050 386 K CA 1.003 57.274 56.287 -0.026 0.000 0.938 386 K CB -0.079 32.410 32.500 -0.018 0.000 0.718 386 K HN 0.318 nan 8.250 nan 0.000 0.442 387 E N 1.094 121.321 120.200 0.045 0.000 2.047 387 E HA -0.153 4.199 4.350 0.004 0.000 0.191 387 E C 1.939 178.595 176.600 0.094 0.000 0.987 387 E CA 0.873 57.321 56.400 0.080 0.000 0.799 387 E CB 0.050 29.828 29.700 0.130 0.000 0.752 387 E HN 0.206 nan 8.360 nan 0.000 0.449 388 I N 1.541 122.175 120.570 0.107 0.000 2.179 388 I HA -0.291 3.881 4.170 0.004 0.000 0.242 388 I C 2.698 178.849 176.117 0.057 0.000 1.088 388 I CA 1.735 63.104 61.300 0.115 0.000 1.357 388 I CB -0.585 37.505 38.000 0.149 0.000 1.051 388 I HN 0.293 nan 8.210 nan 0.000 0.409 389 E N 0.664 120.871 120.200 0.013 0.000 2.153 389 E HA -0.259 4.094 4.350 0.004 0.000 0.194 389 E C 2.133 178.734 176.600 0.001 0.000 0.988 389 E CA 1.785 58.178 56.400 -0.012 0.000 0.811 389 E CB -0.154 29.514 29.700 -0.053 0.000 0.746 389 E HN 0.413 nan 8.360 nan 0.000 0.466 390 S N -0.114 115.592 115.700 0.011 0.000 2.441 390 S HA -0.042 4.430 4.470 0.004 0.000 0.224 390 S C 2.006 176.619 174.600 0.021 0.000 1.043 390 S CA 1.121 59.328 58.200 0.013 0.000 0.948 390 S CB 0.041 63.248 63.200 0.012 0.000 0.810 390 S HN 0.480 nan 8.310 nan 0.000 0.504 391 T N -2.804 111.771 114.554 0.035 0.000 3.040 391 T HA 0.376 4.728 4.350 0.004 0.000 0.266 391 T C 0.676 175.400 174.700 0.040 0.000 1.005 391 T CA 0.780 62.901 62.100 0.035 0.000 0.906 391 T CB -0.068 68.825 68.868 0.042 0.000 1.082 391 T HN 0.268 nan 8.240 nan 0.000 0.531 392 S N -0.343 115.387 115.700 0.049 0.000 2.981 392 S HA -0.158 4.314 4.470 0.004 0.000 0.274 392 S C 0.329 174.975 174.600 0.077 0.000 1.297 392 S CA 1.529 59.762 58.200 0.054 0.000 1.266 392 S CB -1.976 61.244 63.200 0.034 0.000 1.542 392 S HN 1.013 nan 8.310 nan 0.000 0.674 393 T N -0.990 113.624 114.554 0.100 0.000 2.626 393 T HA 0.700 5.052 4.350 0.004 0.000 0.299 393 T C -1.963 172.883 174.700 0.243 0.000 1.181 393 T CA -0.027 62.150 62.100 0.129 0.000 1.053 393 T CB 1.445 70.319 68.868 0.010 0.000 1.566 393 T HN 0.674 nan 8.240 nan 0.000 0.486 394 Y N -0.583 119.724 120.300 0.012 0.000 2.689 394 Y HA 0.784 5.337 4.550 0.004 0.000 0.333 394 Y C -1.544 174.369 175.900 0.022 0.000 1.208 394 Y CA -1.239 56.878 58.100 0.029 0.000 1.055 394 Y CB 1.015 39.510 38.460 0.058 0.000 1.304 394 Y HN 0.366 nan 8.280 nan 0.000 0.455 395 Q N 2.506 122.337 119.800 0.052 0.000 2.312 395 Q HA 0.473 4.815 4.340 0.004 0.000 0.263 395 Q C -0.941 175.099 176.000 0.067 0.000 0.995 395 Q CA -0.804 54.983 55.803 -0.027 0.000 0.853 395 Q CB 2.855 31.610 28.738 0.030 0.000 1.300 395 Q HN 0.805 nan 8.270 nan 0.000 0.448 396 L N 2.373 123.596 121.223 0.001 0.000 2.397 396 L HA 0.186 4.528 4.340 0.004 0.000 0.271 396 L C 0.797 177.700 176.870 0.054 0.000 1.148 396 L CA -0.452 54.433 54.840 0.075 0.000 0.825 396 L CB 0.332 42.407 42.059 0.027 0.000 1.117 396 L HN 0.210 nan 8.230 nan 0.000 0.456 397 K N 1.795 122.227 120.400 0.053 0.000 2.380 397 K HA -0.013 4.309 4.320 0.004 0.000 0.267 397 K C 0.513 177.097 176.600 -0.027 0.000 0.990 397 K CA -0.188 56.105 56.287 0.010 0.000 0.946 397 K CB 0.530 33.027 32.500 -0.006 0.000 0.937 397 K HN 0.465 nan 8.250 nan 0.000 0.491 398 D N 0.852 121.239 120.400 -0.021 0.000 2.133 398 D HA -0.160 4.482 4.640 0.004 0.000 0.195 398 D C 1.695 177.974 176.300 -0.036 0.000 0.997 398 D CA 2.124 56.104 54.000 -0.033 0.000 0.840 398 D CB -0.278 40.510 40.800 -0.019 0.000 0.947 398 D HN 0.733 nan 8.370 nan 0.000 0.452 399 T N -0.974 113.558 114.554 -0.036 0.000 2.746 399 T HA -0.143 4.209 4.350 0.004 0.000 0.267 399 T C 1.810 176.457 174.700 -0.088 0.000 1.039 399 T CA 1.176 63.265 62.100 -0.018 0.000 1.142 399 T CB -0.382 68.498 68.868 0.020 0.000 0.866 399 T HN 0.226 nan 8.240 nan 0.000 0.444 400 E N 0.761 120.804 120.200 -0.261 0.000 2.107 400 E HA 0.058 4.410 4.350 0.004 0.000 0.191 400 E C 2.078 178.735 176.600 0.095 0.000 0.982 400 E CA 0.689 56.928 56.400 -0.270 0.000 0.809 400 E CB -0.261 29.327 29.700 -0.187 0.000 0.756 400 E HN 0.309 nan 8.360 nan 0.000 0.459 401 L N 0.985 122.203 121.223 -0.007 0.000 2.046 401 L HA -0.147 4.196 4.340 0.004 0.000 0.208 401 L C 2.011 178.860 176.870 -0.035 0.000 1.077 401 L CA 1.475 56.267 54.840 -0.080 0.000 0.747 401 L CB -0.116 41.844 42.059 -0.165 0.000 0.896 401 L HN 0.104 nan 8.230 nan 0.000 0.432 402 I N -1.770 118.811 120.570 0.018 0.000 2.202 402 I HA -0.335 3.838 4.170 0.004 0.000 0.242 402 I C 2.378 178.599 176.117 0.174 0.000 1.091 402 I CA 1.678 63.009 61.300 0.052 0.000 1.368 402 I CB -0.503 37.525 38.000 0.046 0.000 1.058 402 I HN 0.344 nan 8.210 nan 0.000 0.410 403 Y N 1.767 122.160 120.300 0.156 0.000 2.114 403 Y HA -0.253 4.299 4.550 0.004 0.000 0.282 403 Y C 2.381 178.492 175.900 0.352 0.000 1.165 403 Y CA 1.773 60.052 58.100 0.299 0.000 1.148 403 Y CB -0.844 37.807 38.460 0.318 0.000 0.972 403 Y HN 0.104 nan 8.280 nan 0.000 0.504 404 G N -0.167 108.842 108.800 0.348 0.000 2.446 404 G HA2 -0.293 3.670 3.960 0.004 0.000 0.217 404 G HA3 -0.293 3.670 3.960 0.004 0.000 0.217 404 G C 1.791 176.673 174.900 -0.029 0.000 1.168 404 G CA 1.154 46.356 45.100 0.170 0.000 0.771 404 G HN 0.637 nan 8.290 nan 0.000 0.551 405 A N 0.601 123.395 122.820 -0.042 0.000 1.898 405 A HA 0.068 4.391 4.320 0.004 0.000 0.216 405 A C 2.303 179.932 177.584 0.073 0.000 1.181 405 A CA 1.872 53.872 52.037 -0.062 0.000 0.620 405 A CB -0.308 18.660 19.000 -0.052 0.000 0.819 405 A HN 0.371 nan 8.150 nan 0.000 0.442 406 K N -1.242 119.245 120.400 0.146 0.000 2.097 406 K HA -0.165 4.157 4.320 0.004 0.000 0.206 406 K C 1.917 178.593 176.600 0.127 0.000 1.049 406 K CA 1.746 58.195 56.287 0.271 0.000 0.933 406 K CB -0.289 32.396 32.500 0.308 0.000 0.717 406 K HN 0.640 nan 8.250 nan 0.000 0.442 407 H N -0.134 118.866 119.070 -0.116 0.000 2.428 407 H HA 0.049 4.607 4.556 0.004 0.000 0.296 407 H C 1.904 177.108 175.328 -0.207 0.000 1.062 407 H CA 1.171 57.042 56.048 -0.295 0.000 1.350 407 H CB -0.086 29.391 29.762 -0.475 0.000 1.403 407 H HN 0.242 nan 8.280 nan 0.000 0.533 408 A N 0.535 123.279 122.820 -0.126 0.000 1.908 408 A HA -0.222 4.101 4.320 0.004 0.000 0.218 408 A C 2.055 179.647 177.584 0.014 0.000 1.181 408 A CA 1.593 53.451 52.037 -0.299 0.000 0.627 408 A CB -0.977 17.450 19.000 -0.954 0.000 0.818 408 A HN 0.605 nan 8.150 nan 0.000 0.445 409 W N 0.764 122.057 121.300 -0.013 0.000 2.378 409 W HA -0.109 4.553 4.660 0.004 0.000 0.313 409 W C 2.363 178.842 176.519 -0.067 0.000 1.197 409 W CA 1.470 58.855 57.345 0.067 0.000 1.304 409 W CB -0.807 28.690 29.460 0.062 0.000 1.148 409 W HN 0.363 nan 8.180 nan 0.000 0.494 410 R N 0.250 120.649 120.500 -0.168 0.000 2.133 410 R HA -0.211 4.131 4.340 0.004 0.000 0.247 410 R C 1.469 177.580 176.300 -0.315 0.000 1.151 410 R CA 1.893 57.635 56.100 -0.597 0.000 0.971 410 R CB -0.523 28.999 30.300 -1.296 0.000 0.866 410 R HN 0.118 nan 8.270 nan 0.000 0.447 411 N N -0.112 118.484 118.700 -0.174 0.000 2.398 411 N HA 0.037 4.779 4.740 0.004 0.000 0.188 411 N C -0.570 174.918 175.510 -0.036 0.000 1.122 411 N CA 0.516 53.501 53.050 -0.108 0.000 0.866 411 N CB 0.755 39.193 38.487 -0.082 0.000 0.970 411 N HN 0.147 nan 8.380 nan 0.000 0.462 412 A N 0.960 123.810 122.820 0.051 0.000 2.437 412 A HA 0.220 4.543 4.320 0.004 0.000 0.303 412 A C 1.388 178.985 177.584 0.021 0.000 1.324 412 A CA -0.343 51.742 52.037 0.080 0.000 0.983 412 A CB -0.073 19.042 19.000 0.191 0.000 1.142 412 A HN 0.249 nan 8.150 nan 0.000 0.541 413 S N 2.783 118.453 115.700 -0.050 0.000 2.447 413 S HA -0.149 4.324 4.470 0.004 0.000 0.233 413 S C 1.443 176.000 174.600 -0.071 0.000 1.006 413 S CA 0.998 59.159 58.200 -0.064 0.000 0.957 413 S CB -0.221 62.907 63.200 -0.120 0.000 0.773 413 S HN 0.752 nan 8.310 nan 0.000 0.507 414 R N -0.254 120.165 120.500 -0.135 0.000 2.310 414 R HA 0.246 4.589 4.340 0.004 0.000 0.202 414 R C 0.191 176.497 176.300 0.010 0.000 0.933 414 R CA 0.059 56.079 56.100 -0.134 0.000 1.054 414 R CB -0.270 29.708 30.300 -0.537 0.000 0.985 414 R HN 0.425 nan 8.270 nan 0.000 0.489 415 C N 0.608 119.913 119.300 0.007 0.000 2.246 415 C HA 0.214 4.676 4.460 0.004 0.000 0.329 415 C C 1.909 176.874 174.990 -0.042 0.000 1.221 415 C CA -0.696 58.357 59.018 0.058 0.000 1.697 415 C CB 0.382 28.238 27.740 0.194 0.000 2.312 415 C HN 0.287 nan 8.230 nan 0.000 0.509 416 V N 6.088 125.929 119.914 -0.121 0.000 3.217 416 V HA 0.155 4.277 4.120 0.004 0.000 0.264 416 V C 1.885 178.020 176.094 0.068 0.000 1.135 416 V CA 2.293 64.425 62.300 -0.281 0.000 1.142 416 V CB -0.192 31.490 31.823 -0.235 0.000 0.754 416 V HN 1.072 nan 8.190 nan 0.000 0.484 417 G N -0.742 108.133 108.800 0.125 0.000 3.181 417 G HA2 -0.008 3.954 3.960 0.004 0.000 0.219 417 G HA3 -0.008 3.954 3.960 0.004 0.000 0.219 417 G C 1.343 176.308 174.900 0.108 0.000 1.182 417 G CA -0.265 44.923 45.100 0.148 0.000 0.791 417 G HN 0.450 nan 8.290 nan 0.000 0.537 418 R N -0.216 120.305 120.500 0.035 0.000 2.328 418 R HA 0.151 4.494 4.340 0.004 0.000 0.207 418 R C 2.050 177.870 176.300 -0.800 0.000 1.056 418 R CA 0.047 55.903 56.100 -0.407 0.000 1.016 418 R CB -0.192 29.965 30.300 -0.238 0.000 0.872 418 R HN 0.434 nan 8.270 nan 0.000 0.471 419 I N 0.993 121.206 120.570 -0.595 0.000 2.423 419 I HA -0.292 3.880 4.170 0.004 0.000 0.254 419 I C 1.390 177.325 176.117 -0.302 0.000 1.151 419 I CA 1.401 62.459 61.300 -0.403 0.000 1.421 419 I CB 0.165 38.133 38.000 -0.052 0.000 1.079 419 I HN 0.205 nan 8.210 nan 0.000 0.431 420 Q N 0.412 119.994 119.800 -0.364 0.000 2.403 420 Q HA -0.102 4.240 4.340 0.004 0.000 0.203 420 Q C 1.623 177.124 176.000 -0.832 0.000 0.932 420 Q CA 0.490 56.072 55.803 -0.368 0.000 0.945 420 Q CB -0.179 28.519 28.738 -0.067 0.000 1.045 420 Q HN 0.800 nan 8.270 nan 0.000 0.511 421 W N 0.899 121.462 121.300 -1.228 0.000 2.350 421 W HA -0.153 4.509 4.660 0.004 0.000 0.289 421 W C 1.297 177.451 176.519 -0.609 0.000 1.215 421 W CA 1.406 57.828 57.345 -1.539 0.000 1.236 421 W CB -1.157 27.604 29.460 -1.165 0.000 1.130 421 W HN 0.153 nan 8.180 nan 0.000 0.541 422 S N 0.433 115.231 115.700 -1.504 0.000 2.561 422 S HA -0.009 4.464 4.470 0.004 0.000 0.225 422 S C 0.909 175.205 174.600 -0.508 0.000 0.977 422 S CA 0.381 57.810 58.200 -1.285 0.000 0.926 422 S CB -0.363 61.931 63.200 -1.509 0.000 0.769 422 S HN 0.306 nan 8.310 nan 0.000 0.533 423 K N 0.933 121.143 120.400 -0.316 0.000 2.423 423 K HA 0.499 4.822 4.320 0.004 0.000 0.234 423 K C -1.578 175.095 176.600 0.123 0.000 1.051 423 K CA -0.724 55.519 56.287 -0.073 0.000 1.021 423 K CB 0.359 32.846 32.500 -0.021 0.000 1.474 423 K HN 0.295 nan 8.250 nan 0.000 0.474 424 L N 2.940 124.221 121.223 0.098 0.000 2.470 424 L HA 0.329 4.672 4.340 0.004 0.000 0.268 424 L C -1.402 175.452 176.870 -0.027 0.000 0.964 424 L CA -0.387 54.540 54.840 0.145 0.000 0.839 424 L CB 1.998 44.217 42.059 0.267 0.000 1.276 424 L HN 0.444 nan 8.230 nan 0.000 0.403 425 Q N 3.217 122.943 119.800 -0.124 0.000 2.294 425 Q HA 0.540 4.883 4.340 0.004 0.000 0.257 425 Q C -1.532 174.110 176.000 -0.597 0.000 0.955 425 Q CA -0.144 55.415 55.803 -0.407 0.000 0.936 425 Q CB 1.261 29.652 28.738 -0.578 0.000 1.188 425 Q HN 0.540 nan 8.270 nan 0.000 0.420 426 V N 6.167 125.765 119.914 -0.526 0.000 2.350 426 V HA 0.379 4.501 4.120 0.004 0.000 0.276 426 V C -0.651 175.113 176.094 -0.551 0.000 1.028 426 V CA -0.517 61.525 62.300 -0.430 0.000 0.860 426 V CB 0.247 31.937 31.823 -0.222 0.000 0.990 426 V HN 0.632 nan 8.190 nan 0.000 0.453 427 F N 2.809 122.632 119.950 -0.211 0.000 2.391 427 F HA 0.382 4.911 4.527 0.004 0.000 0.359 427 F C 0.459 176.096 175.800 -0.270 0.000 1.122 427 F CA -1.135 56.740 58.000 -0.209 0.000 1.120 427 F CB 1.010 39.901 39.000 -0.183 0.000 1.142 427 F HN 0.430 nan 8.300 nan 0.000 0.483 428 D N 3.124 123.494 120.400 -0.049 0.000 2.380 428 D HA 0.404 5.046 4.640 0.004 0.000 0.230 428 D C 0.041 176.163 176.300 -0.296 0.000 1.154 428 D CA -0.060 53.831 54.000 -0.182 0.000 0.859 428 D CB 1.213 41.950 40.800 -0.105 0.000 1.045 428 D HN 0.601 nan 8.370 nan 0.000 0.495 429 A N 4.584 127.042 122.820 -0.604 0.000 2.713 429 A HA 0.174 4.497 4.320 0.004 0.000 0.296 429 A C 1.501 178.783 177.584 -0.503 0.000 1.255 429 A CA -0.409 51.017 52.037 -1.018 0.000 0.955 429 A CB -0.038 17.794 19.000 -1.946 0.000 1.149 429 A HN 0.558 nan 8.150 nan 0.000 0.538 430 R N 0.489 120.823 120.500 -0.276 0.000 2.316 430 R HA -0.063 4.279 4.340 0.004 0.000 0.202 430 R C 0.580 176.828 176.300 -0.085 0.000 1.029 430 R CA 1.131 57.138 56.100 -0.155 0.000 1.018 430 R CB 0.071 30.328 30.300 -0.072 0.000 0.888 430 R HN 0.655 nan 8.270 nan 0.000 0.471 431 D N -0.873 119.511 120.400 -0.027 0.000 2.339 431 D HA -0.050 4.593 4.640 0.004 0.000 0.217 431 D C 0.272 176.655 176.300 0.138 0.000 1.050 431 D CA -0.307 53.732 54.000 0.065 0.000 0.856 431 D CB -0.470 40.391 40.800 0.102 0.000 0.922 431 D HN -0.018 nan 8.370 nan 0.000 0.518 432 C N 1.379 120.761 119.300 0.137 0.000 2.644 432 C HA 0.447 4.909 4.460 0.004 0.000 0.417 432 C C 1.833 177.004 174.990 0.303 0.000 1.304 432 C CA 0.789 59.982 59.018 0.292 0.000 2.035 432 C CB -0.029 27.945 27.740 0.390 0.000 2.673 432 C HN 0.569 nan 8.230 nan 0.000 0.602 433 T N 0.318 115.090 114.554 0.363 0.000 2.969 433 T HA 0.260 4.612 4.350 0.004 0.000 0.258 433 T C 0.308 175.196 174.700 0.313 0.000 0.962 433 T CA 0.592 62.923 62.100 0.386 0.000 0.903 433 T CB -0.118 68.891 68.868 0.235 0.000 1.177 433 T HN 0.871 nan 8.240 nan 0.000 0.511 434 T N -1.685 113.035 114.554 0.276 0.000 2.887 434 T HA 0.814 5.166 4.350 0.004 0.000 0.292 434 T C 1.396 176.188 174.700 0.153 0.000 1.087 434 T CA -0.240 61.967 62.100 0.178 0.000 1.009 434 T CB 1.491 70.475 68.868 0.195 0.000 1.203 434 T HN 0.076 nan 8.240 nan 0.000 0.518 435 A N 0.019 122.901 122.820 0.103 0.000 1.933 435 A HA -0.030 4.293 4.320 0.004 0.000 0.218 435 A C 1.982 179.508 177.584 -0.096 0.000 1.175 435 A CA 1.775 53.838 52.037 0.044 0.000 0.628 435 A CB -1.466 17.628 19.000 0.158 0.000 0.814 435 A HN 1.014 nan 8.150 nan 0.000 0.444 436 H N -0.682 118.433 119.070 0.074 0.000 2.352 436 H HA -0.057 4.502 4.556 0.004 0.000 0.299 436 H C 2.371 177.694 175.328 -0.008 0.000 1.097 436 H CA 1.777 57.815 56.048 -0.016 0.000 1.311 436 H CB -0.254 29.595 29.762 0.145 0.000 1.377 436 H HN 0.488 nan 8.280 nan 0.000 0.504 437 G N -0.127 108.794 108.800 0.201 0.000 2.418 437 G HA2 -0.259 3.704 3.960 0.004 0.000 0.217 437 G HA3 -0.259 3.704 3.960 0.004 0.000 0.217 437 G C 1.612 176.680 174.900 0.280 0.000 1.158 437 G CA 0.989 46.220 45.100 0.219 0.000 0.771 437 G HN 0.292 nan 8.290 nan 0.000 0.545 438 M N -0.506 119.203 119.600 0.182 0.000 2.117 438 M HA 0.042 4.524 4.480 0.004 0.000 0.262 438 M C 2.304 178.666 176.300 0.102 0.000 1.065 438 M CA 1.251 56.616 55.300 0.108 0.000 1.114 438 M CB -0.437 31.979 32.600 -0.307 0.000 1.361 438 M HN 0.292 nan 8.290 nan 0.000 0.408 439 F N 1.365 121.116 119.950 -0.333 0.000 2.095 439 F HA -0.322 4.207 4.527 0.004 0.000 0.298 439 F C 2.140 177.843 175.800 -0.161 0.000 1.104 439 F CA 2.067 59.807 58.000 -0.435 0.000 1.232 439 F CB -0.248 38.108 39.000 -1.073 0.000 0.987 439 F HN 0.177 nan 8.300 nan 0.000 0.475 440 N N -0.538 118.022 118.700 -0.232 0.000 2.084 440 N HA -0.257 4.486 4.740 0.004 0.000 0.190 440 N C 1.808 177.170 175.510 -0.247 0.000 1.030 440 N CA 1.968 54.834 53.050 -0.306 0.000 0.849 440 N CB -0.714 37.664 38.487 -0.181 0.000 1.012 440 N HN 0.489 nan 8.380 nan 0.000 0.423 441 Y N 0.217 120.475 120.300 -0.069 0.000 2.207 441 Y HA -0.089 4.463 4.550 0.004 0.000 0.287 441 Y C 2.083 177.941 175.900 -0.069 0.000 1.156 441 Y CA 1.067 59.138 58.100 -0.048 0.000 1.182 441 Y CB -0.039 38.497 38.460 0.126 0.000 0.979 441 Y HN 0.139 nan 8.280 nan 0.000 0.521 442 I N -1.782 118.867 120.570 0.130 0.000 2.353 442 I HA -0.308 3.865 4.170 0.004 0.000 0.248 442 I C 2.269 178.326 176.117 -0.099 0.000 1.119 442 I CA 0.578 61.899 61.300 0.034 0.000 1.417 442 I CB -0.427 37.596 38.000 0.038 0.000 1.078 442 I HN 0.293 nan 8.210 nan 0.000 0.421 443 C N 0.929 120.055 119.300 -0.290 0.000 2.413 443 C HA -0.157 4.305 4.460 0.004 0.000 0.276 443 C C 2.632 177.531 174.990 -0.152 0.000 1.248 443 C CA 0.974 59.817 59.018 -0.291 0.000 1.742 443 C CB -1.386 26.058 27.740 -0.494 0.000 2.017 443 C HN 0.553 nan 8.230 nan 0.000 0.481 444 N N -0.205 118.389 118.700 -0.177 0.000 2.166 444 N HA -0.134 4.608 4.740 0.004 0.000 0.186 444 N C 1.431 176.855 175.510 -0.143 0.000 1.019 444 N CA 1.404 54.343 53.050 -0.186 0.000 0.856 444 N CB -0.853 37.453 38.487 -0.301 0.000 0.993 444 N HN 0.763 nan 8.380 nan 0.000 0.426 445 H N 0.399 119.332 119.070 -0.228 0.000 2.319 445 H HA -0.044 4.514 4.556 0.004 0.000 0.299 445 H C 1.824 177.207 175.328 0.091 0.000 1.092 445 H CA 1.703 57.711 56.048 -0.067 0.000 1.302 445 H CB 0.105 29.875 29.762 0.013 0.000 1.373 445 H HN -0.092 nan 8.280 nan 0.000 0.497 446 V N 0.887 120.963 119.914 0.270 0.000 2.287 446 V HA -0.263 3.859 4.120 0.004 0.000 0.248 446 V C 2.490 178.671 176.094 0.146 0.000 1.053 446 V CA 2.289 64.701 62.300 0.187 0.000 1.027 446 V CB -0.545 31.307 31.823 0.050 0.000 0.646 446 V HN 0.414 nan 8.190 nan 0.000 0.447 447 K N -1.018 119.437 120.400 0.091 0.000 2.057 447 K HA -0.222 4.100 4.320 0.004 0.000 0.206 447 K C 2.252 178.912 176.600 0.099 0.000 1.050 447 K CA 1.783 58.110 56.287 0.067 0.000 0.935 447 K CB -0.328 32.187 32.500 0.025 0.000 0.715 447 K HN 0.538 nan 8.250 nan 0.000 0.439 448 Y N 0.616 120.937 120.300 0.035 0.000 2.145 448 Y HA -0.193 4.359 4.550 0.004 0.000 0.286 448 Y C 1.956 177.922 175.900 0.110 0.000 1.145 448 Y CA 1.784 59.934 58.100 0.082 0.000 1.148 448 Y CB -0.378 38.173 38.460 0.152 0.000 0.981 448 Y HN 0.133 nan 8.280 nan 0.000 0.507 449 A N -0.801 122.184 122.820 0.276 0.000 1.930 449 A HA -0.136 4.187 4.320 0.004 0.000 0.217 449 A C 2.189 179.837 177.584 0.106 0.000 1.175 449 A CA 2.107 54.272 52.037 0.214 0.000 0.627 449 A CB -1.239 17.954 19.000 0.322 0.000 0.815 449 A HN 0.518 nan 8.150 nan 0.000 0.443 450 T N -0.267 114.347 114.554 0.100 0.000 2.737 450 T HA -0.098 4.254 4.350 0.004 0.000 0.265 450 T C 1.086 175.791 174.700 0.009 0.000 1.038 450 T CA 1.304 63.449 62.100 0.074 0.000 1.144 450 T CB -0.389 68.524 68.868 0.076 0.000 0.866 450 T HN 0.646 nan 8.240 nan 0.000 0.434 451 N N 1.138 119.813 118.700 -0.041 0.000 2.725 451 N HA -0.226 4.517 4.740 0.004 0.000 0.251 451 N C -0.252 175.229 175.510 -0.049 0.000 1.031 451 N CA 0.715 53.714 53.050 -0.086 0.000 0.720 451 N CB -1.543 36.849 38.487 -0.159 0.000 0.930 451 N HN 0.567 nan 8.380 nan 0.000 0.543 452 K N -2.513 117.872 120.400 -0.025 0.000 3.020 452 K HA -0.245 4.077 4.320 0.004 0.000 0.266 452 K C 1.053 177.637 176.600 -0.027 0.000 1.067 452 K CA 1.099 57.372 56.287 -0.022 0.000 0.780 452 K CB -1.744 30.739 32.500 -0.027 0.000 1.220 452 K HN 0.980 nan 8.250 nan 0.000 0.483 453 G N 0.633 109.423 108.800 -0.016 0.000 2.278 453 G HA2 -0.293 3.670 3.960 0.004 0.000 0.210 453 G HA3 -0.293 3.670 3.960 0.004 0.000 0.210 453 G C -0.139 174.746 174.900 -0.024 0.000 1.000 453 G CA 0.075 45.166 45.100 -0.016 0.000 0.635 453 G HN 0.447 nan 8.290 nan 0.000 0.495 454 N N 1.326 119.999 118.700 -0.046 0.000 2.968 454 N HA 0.411 5.153 4.740 0.004 0.000 0.271 454 N C 0.116 175.591 175.510 -0.058 0.000 1.174 454 N CA -0.624 52.381 53.050 -0.076 0.000 1.096 454 N CB -0.094 38.344 38.487 -0.082 0.000 1.403 454 N HN 0.136 nan 8.380 nan 0.000 0.522 455 L N 2.473 123.687 121.223 -0.015 0.000 2.485 455 L HA 0.142 4.484 4.340 0.004 0.000 0.275 455 L C 0.627 177.611 176.870 0.190 0.000 1.207 455 L CA 0.831 55.745 54.840 0.124 0.000 0.855 455 L CB 0.447 42.680 42.059 0.290 0.000 1.114 455 L HN 0.394 nan 8.230 nan 0.000 0.485 456 R N 1.396 122.024 120.500 0.213 0.000 2.575 456 R HA 0.455 4.797 4.340 0.004 0.000 0.293 456 R C -0.683 175.796 176.300 0.299 0.000 0.983 456 R CA -0.702 55.545 56.100 0.245 0.000 0.887 456 R CB 1.752 32.063 30.300 0.020 0.000 1.184 456 R HN 0.560 nan 8.270 nan 0.000 0.445 457 S N 1.335 117.216 115.700 0.302 0.000 2.562 457 S HA 0.521 4.993 4.470 0.004 0.000 0.281 457 S C -0.286 174.369 174.600 0.092 0.000 1.333 457 S CA -0.214 58.061 58.200 0.125 0.000 1.052 457 S CB 1.259 64.496 63.200 0.062 0.000 0.884 457 S HN 0.698 nan 8.310 nan 0.000 0.506 458 A N 2.463 125.285 122.820 0.003 0.000 2.612 458 A HA 0.804 5.126 4.320 0.004 0.000 0.293 458 A C -1.341 176.228 177.584 -0.025 0.000 1.075 458 A CA -0.646 51.312 52.037 -0.133 0.000 0.680 458 A CB 1.126 19.969 19.000 -0.261 0.000 1.279 458 A HN 0.796 nan 8.150 nan 0.000 0.411 459 I N 0.458 121.000 120.570 -0.046 0.000 2.686 459 I HA 0.658 4.830 4.170 0.004 0.000 0.295 459 I C -1.042 175.165 176.117 0.149 0.000 1.114 459 I CA -0.125 61.284 61.300 0.182 0.000 1.038 459 I CB 2.412 40.484 38.000 0.119 0.000 1.238 459 I HN 0.612 nan 8.210 nan 0.000 0.420 460 T N 7.772 122.469 114.554 0.238 0.000 2.779 460 T HA 0.584 4.936 4.350 0.004 0.000 0.280 460 T C -0.411 174.105 174.700 -0.306 0.000 0.987 460 T CA -0.250 61.835 62.100 -0.025 0.000 0.966 460 T CB 1.009 69.864 68.868 -0.021 0.000 0.933 460 T HN 0.302 nan 8.240 nan 0.000 0.442 461 I N 3.873 124.162 120.570 -0.469 0.000 2.382 461 I HA 0.423 4.596 4.170 0.004 0.000 0.286 461 I C -0.595 175.192 176.117 -0.550 0.000 1.002 461 I CA -0.685 60.362 61.300 -0.422 0.000 1.135 461 I CB 0.868 38.596 38.000 -0.455 0.000 1.288 461 I HN 0.462 nan 8.210 nan 0.000 0.448 462 F N 6.580 126.451 119.950 -0.131 0.000 2.375 462 F HA 0.483 5.013 4.527 0.004 0.000 0.317 462 F C -1.927 173.738 175.800 -0.225 0.000 1.124 462 F CA -2.357 55.481 58.000 -0.270 0.000 1.050 462 F CB -0.018 38.854 39.000 -0.212 0.000 1.314 462 F HN 0.206 nan 8.300 nan 0.000 0.511 463 P HA 0.012 nan 4.420 nan 0.000 0.266 463 P C -1.005 176.235 177.300 -0.100 0.000 1.195 463 P CA -0.225 62.715 63.100 -0.266 0.000 0.768 463 P CB 0.246 31.612 31.700 -0.556 0.000 0.838 464 Q N 2.817 122.504 119.800 -0.187 0.000 2.492 464 Q HA 0.101 4.443 4.340 0.004 0.000 0.238 464 Q C 0.165 176.043 176.000 -0.203 0.000 1.045 464 Q CA -0.497 54.998 55.803 -0.513 0.000 0.934 464 Q CB 0.596 28.748 28.738 -0.976 0.000 1.276 464 Q HN 0.318 nan 8.270 nan 0.000 0.521 465 R N 0.405 120.788 120.500 -0.196 0.000 2.640 465 R HA -0.034 4.309 4.340 0.004 0.000 0.270 465 R C 0.298 176.555 176.300 -0.072 0.000 1.024 465 R CA 1.193 57.251 56.100 -0.070 0.000 1.085 465 R CB 0.474 30.724 30.300 -0.084 0.000 0.963 465 R HN 0.966 nan 8.270 nan 0.000 0.426 466 T N -0.641 113.915 114.554 0.005 0.000 3.571 466 T HA 0.012 4.364 4.350 0.004 0.000 0.217 466 T C 0.885 175.597 174.700 0.020 0.000 0.925 466 T CA 0.262 62.361 62.100 -0.002 0.000 1.376 466 T CB -0.242 68.628 68.868 0.004 0.000 1.375 466 T HN 0.713 nan 8.240 nan 0.000 0.404 467 D N 0.822 121.266 120.400 0.073 0.000 2.349 467 D HA 0.303 4.945 4.640 0.004 0.000 0.214 467 D C 1.635 177.969 176.300 0.056 0.000 1.063 467 D CA 0.630 54.673 54.000 0.072 0.000 0.847 467 D CB -0.416 40.448 40.800 0.107 0.000 0.933 467 D HN 0.915 nan 8.370 nan 0.000 0.513 468 G N 0.851 109.685 108.800 0.056 0.000 2.179 468 G HA2 -0.360 3.603 3.960 0.004 0.000 0.260 468 G HA3 -0.360 3.603 3.960 0.004 0.000 0.260 468 G C 0.946 175.844 174.900 -0.003 0.000 0.977 468 G CA 0.482 45.594 45.100 0.019 0.000 0.641 468 G HN 0.464 nan 8.290 nan 0.000 0.533 469 K N -0.695 119.710 120.400 0.009 0.000 2.358 469 K HA 0.268 4.591 4.320 0.004 0.000 0.200 469 K C 0.661 177.049 176.600 -0.353 0.000 1.030 469 K CA 0.284 56.480 56.287 -0.152 0.000 1.097 469 K CB 0.403 32.798 32.500 -0.174 0.000 0.862 469 K HN 0.523 nan 8.250 nan 0.000 0.534 470 H N 0.228 119.296 119.070 -0.002 0.000 2.637 470 H HA 0.165 4.723 4.556 0.004 0.000 0.245 470 H C -1.068 174.267 175.328 0.012 0.000 1.190 470 H CA -0.697 55.349 56.048 -0.004 0.000 0.934 470 H CB 0.363 30.141 29.762 0.027 0.000 1.950 470 H HN -0.009 nan 8.280 nan 0.000 0.614 471 D N 0.473 120.916 120.400 0.072 0.000 2.414 471 D HA 0.008 4.650 4.640 0.004 0.000 0.242 471 D C -0.018 176.313 176.300 0.050 0.000 1.129 471 D CA 0.350 54.417 54.000 0.112 0.000 0.885 471 D CB 0.504 41.340 40.800 0.058 0.000 1.198 471 D HN 0.108 nan 8.370 nan 0.000 0.437 472 F N 2.365 122.340 119.950 0.043 0.000 2.412 472 F HA 0.352 4.882 4.527 0.004 0.000 0.348 472 F C 1.049 176.861 175.800 0.020 0.000 1.102 472 F CA -0.035 57.973 58.000 0.014 0.000 1.196 472 F CB 0.662 39.675 39.000 0.021 0.000 1.144 472 F HN -0.134 nan 8.300 nan 0.000 0.541 473 R N 1.833 122.414 120.500 0.135 0.000 2.584 473 R HA 0.461 4.803 4.340 0.004 0.000 0.276 473 R C -1.739 174.670 176.300 0.182 0.000 1.046 473 R CA -0.923 55.260 56.100 0.138 0.000 0.906 473 R CB 1.873 32.240 30.300 0.111 0.000 1.215 473 R HN 0.352 nan 8.270 nan 0.000 0.449 474 V N 3.196 123.195 119.914 0.142 0.000 2.364 474 V HA 0.149 4.271 4.120 0.004 0.000 0.272 474 V C 0.432 176.682 176.094 0.259 0.000 1.036 474 V CA -0.384 62.012 62.300 0.160 0.000 0.880 474 V CB 1.101 32.962 31.823 0.062 0.000 0.991 474 V HN 0.726 nan 8.190 nan 0.000 0.460 475 W N 2.267 123.594 121.300 0.045 0.000 2.467 475 W HA 0.021 4.684 4.660 0.004 0.000 0.275 475 W C 1.085 177.635 176.519 0.051 0.000 1.239 475 W CA -0.381 57.066 57.345 0.170 0.000 1.266 475 W CB -0.715 28.981 29.460 0.393 0.000 1.112 475 W HN 0.526 nan 8.180 nan 0.000 0.576 476 N N 0.277 119.005 118.700 0.047 0.000 2.412 476 N HA -0.034 4.708 4.740 0.004 0.000 0.254 476 N C 1.348 176.684 175.510 -0.290 0.000 1.232 476 N CA 1.002 53.777 53.050 -0.459 0.000 0.880 476 N CB 0.654 38.973 38.487 -0.279 0.000 1.076 476 N HN -0.061 nan 8.380 nan 0.000 0.458 477 S N 1.204 116.705 115.700 -0.331 0.000 2.436 477 S HA -0.036 4.436 4.470 0.004 0.000 0.228 477 S C 0.302 174.791 174.600 -0.186 0.000 1.014 477 S CA 0.592 58.682 58.200 -0.183 0.000 0.950 477 S CB 0.080 63.231 63.200 -0.082 0.000 0.784 477 S HN 0.653 nan 8.310 nan 0.000 0.504 478 Q N -0.550 119.124 119.800 -0.211 0.000 2.423 478 Q HA 0.530 4.872 4.340 0.004 0.000 0.278 478 Q C 0.241 176.093 176.000 -0.246 0.000 1.097 478 Q CA -0.559 55.116 55.803 -0.214 0.000 0.809 478 Q CB 2.013 30.668 28.738 -0.138 0.000 1.391 478 Q HN 0.098 nan 8.270 nan 0.000 0.428 479 L N 0.547 121.623 121.223 -0.246 0.000 2.083 479 L HA 0.010 4.352 4.340 0.004 0.000 0.209 479 L C 0.534 177.246 176.870 -0.263 0.000 1.083 479 L CA 1.274 55.984 54.840 -0.217 0.000 0.752 479 L CB -0.015 41.918 42.059 -0.209 0.000 0.899 479 L HN 0.496 nan 8.230 nan 0.000 0.433 480 I N -0.022 120.308 120.570 -0.400 0.000 2.389 480 I HA 0.358 4.530 4.170 0.004 0.000 0.288 480 I C -0.275 175.253 176.117 -0.982 0.000 0.999 480 I CA -0.305 60.597 61.300 -0.663 0.000 1.129 480 I CB 1.402 38.947 38.000 -0.759 0.000 1.288 480 I HN 0.083 nan 8.210 nan 0.000 0.444 481 R N 4.292 124.347 120.500 -0.742 0.000 2.734 481 R HA 0.479 4.821 4.340 0.004 0.000 0.271 481 R C -1.709 174.341 176.300 -0.416 0.000 1.021 481 R CA -1.046 54.709 56.100 -0.575 0.000 0.893 481 R CB 2.434 32.610 30.300 -0.207 0.000 1.244 481 R HN 0.384 nan 8.270 nan 0.000 0.464 482 Y N 0.285 120.617 120.300 0.053 0.000 2.334 482 Y HA 0.466 5.019 4.550 0.004 0.000 0.328 482 Y C 0.875 176.842 175.900 0.112 0.000 1.130 482 Y CA -0.737 57.450 58.100 0.145 0.000 1.163 482 Y CB 1.502 40.149 38.460 0.312 0.000 1.207 482 Y HN 0.639 nan 8.280 nan 0.000 0.471 483 A N 1.709 124.689 122.820 0.268 0.000 2.448 483 A HA 0.555 4.877 4.320 0.004 0.000 0.239 483 A C 0.453 177.946 177.584 -0.151 0.000 1.080 483 A CA 0.395 52.433 52.037 0.002 0.000 0.779 483 A CB -0.249 18.751 19.000 -0.001 0.000 1.026 483 A HN 0.892 nan 8.150 nan 0.000 0.499 484 G N -0.664 107.913 108.800 -0.372 0.000 2.638 484 G HA2 0.587 4.549 3.960 0.004 0.000 0.302 484 G HA3 0.587 4.549 3.960 0.004 0.000 0.302 484 G C -1.533 173.093 174.900 -0.457 0.000 1.365 484 G CA -0.339 44.581 45.100 -0.301 0.000 0.987 484 G HN 0.556 nan 8.290 nan 0.000 0.495 485 Y N 0.696 121.017 120.300 0.035 0.000 2.329 485 Y HA 0.467 5.020 4.550 0.004 0.000 0.328 485 Y C 0.304 176.206 175.900 0.003 0.000 0.992 485 Y CA -1.085 57.030 58.100 0.025 0.000 1.151 485 Y CB 2.551 41.023 38.460 0.021 0.000 1.150 485 Y HN 0.465 nan 8.280 nan 0.000 0.450 486 K N 3.277 123.754 120.400 0.128 0.000 2.297 486 K HA 0.221 4.543 4.320 0.004 0.000 0.286 486 K C -0.382 176.261 176.600 0.071 0.000 1.053 486 K CA -0.250 56.082 56.287 0.074 0.000 0.940 486 K CB 0.562 33.089 32.500 0.045 0.000 1.019 486 K HN 0.494 nan 8.250 nan 0.000 0.475 487 Q N 4.400 124.229 119.800 0.049 0.000 2.260 487 Q HA 0.187 4.530 4.340 0.004 0.000 0.238 487 Q C -1.727 174.282 176.000 0.016 0.000 0.948 487 Q CA -2.115 53.704 55.803 0.027 0.000 0.895 487 Q CB 0.606 29.353 28.738 0.015 0.000 1.218 487 Q HN 0.477 nan 8.270 nan 0.000 0.470 488 P HA -0.185 nan 4.420 nan 0.000 0.217 488 P C 0.464 177.766 177.300 0.003 0.000 1.148 488 P CA 1.492 64.593 63.100 0.003 0.000 0.828 488 P CB 0.185 31.882 31.700 -0.004 0.000 0.783 489 D N -1.999 118.401 120.400 0.002 0.000 2.349 489 D HA 0.060 4.702 4.640 0.004 0.000 0.224 489 D C 1.441 177.744 176.300 0.005 0.000 1.029 489 D CA 0.727 54.728 54.000 0.001 0.000 0.879 489 D CB -0.926 39.873 40.800 -0.002 0.000 0.906 489 D HN 0.247 nan 8.370 nan 0.000 0.528 490 G N 0.020 108.826 108.800 0.009 0.000 2.199 490 G HA2 -0.296 3.666 3.960 0.004 0.000 0.254 490 G HA3 -0.296 3.666 3.960 0.004 0.000 0.254 490 G C 0.459 175.367 174.900 0.013 0.000 0.982 490 G CA 0.449 45.556 45.100 0.012 0.000 0.632 490 G HN 0.850 nan 8.290 nan 0.000 0.529 491 S N -0.187 115.520 115.700 0.011 0.000 2.600 491 S HA 0.657 5.130 4.470 0.004 0.000 0.265 491 S C 0.090 174.700 174.600 0.017 0.000 1.325 491 S CA 0.731 58.937 58.200 0.011 0.000 1.002 491 S CB 1.764 64.968 63.200 0.007 0.000 0.921 491 S HN 0.703 nan 8.310 nan 0.000 0.554 492 T N 2.095 116.656 114.554 0.011 0.000 2.829 492 T HA 0.523 4.875 4.350 0.004 0.000 0.280 492 T C -0.798 173.912 174.700 0.016 0.000 0.999 492 T CA -0.584 61.526 62.100 0.017 0.000 0.983 492 T CB 1.188 70.048 68.868 -0.012 0.000 0.968 492 T HN 0.600 nan 8.240 nan 0.000 0.446 493 L N 3.273 124.541 121.223 0.075 0.000 2.309 493 L HA 0.747 5.089 4.340 0.004 0.000 0.282 493 L C 0.720 177.654 176.870 0.105 0.000 1.036 493 L CA 1.109 56.003 54.840 0.089 0.000 0.806 493 L CB 0.077 42.217 42.059 0.135 0.000 1.220 493 L HN 1.007 nan 8.230 nan 0.000 0.429 494 G N 3.964 112.752 108.800 -0.019 0.000 2.553 494 G HA2 -0.247 3.716 3.960 0.004 0.000 0.242 494 G HA3 -0.247 3.716 3.960 0.004 0.000 0.242 494 G C -0.681 173.971 174.900 -0.412 0.000 1.277 494 G CA 0.045 45.089 45.100 -0.094 0.000 0.910 494 G HN 0.876 nan 8.290 nan 0.000 0.576 495 D N 1.481 121.734 120.400 -0.245 0.000 2.347 495 D HA 0.531 5.174 4.640 0.004 0.000 0.235 495 D C -0.892 175.333 176.300 -0.125 0.000 1.149 495 D CA -1.979 51.846 54.000 -0.292 0.000 0.850 495 D CB 1.312 42.245 40.800 0.223 0.000 1.061 495 D HN 0.002 nan 8.370 nan 0.000 0.487 496 P HA -0.055 nan 4.420 nan 0.000 0.222 496 P C 0.942 178.251 177.300 0.015 0.000 1.147 496 P CA 0.754 63.823 63.100 -0.052 0.000 0.790 496 P CB 0.229 31.901 31.700 -0.046 0.000 0.780 497 A N -0.144 122.709 122.820 0.055 0.000 2.019 497 A HA -0.159 4.163 4.320 0.004 0.000 0.219 497 A C 1.717 179.365 177.584 0.108 0.000 1.164 497 A CA 1.513 53.611 52.037 0.101 0.000 0.644 497 A CB -0.952 18.138 19.000 0.149 0.000 0.805 497 A HN 0.161 nan 8.150 nan 0.000 0.449 498 N N -0.487 118.267 118.700 0.090 0.000 2.238 498 N HA 0.148 4.890 4.740 0.004 0.000 0.222 498 N C 1.101 176.641 175.510 0.050 0.000 1.133 498 N CA 0.233 53.344 53.050 0.102 0.000 0.854 498 N CB 0.663 39.221 38.487 0.118 0.000 1.041 498 N HN 0.220 nan 8.380 nan 0.000 0.510 499 V N 0.925 120.848 119.914 0.015 0.000 2.295 499 V HA -0.247 3.875 4.120 0.004 0.000 0.246 499 V C 2.595 178.669 176.094 -0.033 0.000 1.049 499 V CA 1.737 64.021 62.300 -0.026 0.000 1.024 499 V CB -0.372 31.447 31.823 -0.006 0.000 0.648 499 V HN 0.362 nan 8.190 nan 0.000 0.447 500 Q N -0.810 118.983 119.800 -0.012 0.000 2.050 500 Q HA -0.249 4.094 4.340 0.004 0.000 0.202 500 Q C 2.200 178.071 176.000 -0.214 0.000 0.980 500 Q CA 2.270 58.018 55.803 -0.092 0.000 0.840 500 Q CB -0.230 28.480 28.738 -0.047 0.000 0.898 500 Q HN 0.620 nan 8.270 nan 0.000 0.424 501 F N 0.903 120.671 119.950 -0.304 0.000 2.134 501 F HA -0.185 4.344 4.527 0.004 0.000 0.299 501 F C 2.123 177.789 175.800 -0.223 0.000 1.097 501 F CA 1.899 59.685 58.000 -0.356 0.000 1.264 501 F CB -0.439 38.448 39.000 -0.188 0.000 1.001 501 F HN 0.029 nan 8.300 nan 0.000 0.479 502 T N 0.159 114.619 114.554 -0.157 0.000 2.720 502 T HA -0.220 4.133 4.350 0.004 0.000 0.268 502 T C 1.714 176.320 174.700 -0.156 0.000 1.037 502 T CA 1.865 63.851 62.100 -0.190 0.000 1.144 502 T CB -0.367 68.403 68.868 -0.165 0.000 0.864 502 T HN 0.410 nan 8.240 nan 0.000 0.444 503 E N 0.520 120.633 120.200 -0.144 0.000 2.077 503 E HA -0.074 4.278 4.350 0.004 0.000 0.193 503 E C 2.192 178.692 176.600 -0.167 0.000 0.989 503 E CA 0.916 57.253 56.400 -0.105 0.000 0.800 503 E CB -0.308 29.338 29.700 -0.091 0.000 0.746 503 E HN 0.478 nan 8.360 nan 0.000 0.452 504 I N 0.748 121.142 120.570 -0.295 0.000 2.163 504 I HA -0.355 3.817 4.170 0.004 0.000 0.243 504 I C 2.487 178.427 176.117 -0.296 0.000 1.085 504 I CA 0.852 61.972 61.300 -0.300 0.000 1.347 504 I CB -0.334 37.434 38.000 -0.386 0.000 1.044 504 I HN 0.271 nan 8.210 nan 0.000 0.408 505 C N 0.749 119.781 119.300 -0.448 0.000 2.413 505 C HA -0.165 4.297 4.460 0.004 0.000 0.276 505 C C 2.729 177.703 174.990 -0.027 0.000 1.236 505 C CA 0.649 59.462 59.018 -0.341 0.000 1.735 505 C CB -0.880 26.541 27.740 -0.532 0.000 2.031 505 C HN 0.432 nan 8.230 nan 0.000 0.474 506 I N 0.408 121.021 120.570 0.071 0.000 2.163 506 I HA -0.294 3.878 4.170 0.004 0.000 0.243 506 I C 2.790 178.909 176.117 0.003 0.000 1.085 506 I CA 1.771 63.139 61.300 0.113 0.000 1.347 506 I CB -0.687 37.377 38.000 0.107 0.000 1.044 506 I HN 0.472 nan 8.210 nan 0.000 0.408 507 Q N 0.511 120.277 119.800 -0.056 0.000 2.135 507 Q HA -0.251 4.092 4.340 0.004 0.000 0.204 507 Q C 1.937 177.876 176.000 -0.102 0.000 0.981 507 Q CA 1.311 57.060 55.803 -0.090 0.000 0.856 507 Q CB 0.096 28.760 28.738 -0.123 0.000 0.902 507 Q HN 0.456 nan 8.270 nan 0.000 0.425 508 Q N -1.189 118.548 119.800 -0.105 0.000 2.482 508 Q HA 0.052 4.395 4.340 0.004 0.000 0.209 508 Q C 0.978 176.931 176.000 -0.078 0.000 0.961 508 Q CA 1.017 56.754 55.803 -0.110 0.000 0.945 508 Q CB 0.828 29.481 28.738 -0.142 0.000 1.012 508 Q HN 0.619 nan 8.270 nan 0.000 0.515 509 G N -0.375 108.405 108.800 -0.035 0.000 2.192 509 G HA2 -0.207 3.756 3.960 0.004 0.000 0.193 509 G HA3 -0.207 3.756 3.960 0.004 0.000 0.193 509 G C -0.506 174.425 174.900 0.052 0.000 0.999 509 G CA -0.268 44.822 45.100 -0.016 0.000 0.659 509 G HN 0.290 nan 8.290 nan 0.000 0.503 510 W N 3.580 124.811 121.300 -0.115 0.000 2.251 510 W HA 0.589 5.252 4.660 0.004 0.000 0.327 510 W C 0.179 176.669 176.519 -0.049 0.000 1.361 510 W CA -0.584 56.709 57.345 -0.086 0.000 1.234 510 W CB 0.688 30.094 29.460 -0.089 0.000 1.212 510 W HN -0.067 nan 8.180 nan 0.000 0.557 511 K N 6.559 126.697 120.400 -0.437 0.000 2.263 511 K HA 0.415 4.737 4.320 0.004 0.000 0.282 511 K C -0.098 175.918 176.600 -0.973 0.000 1.089 511 K CA -0.272 55.712 56.287 -0.505 0.000 0.907 511 K CB 0.422 32.744 32.500 -0.297 0.000 1.148 511 K HN 0.494 nan 8.250 nan 0.000 0.470 512 A N 4.717 127.000 122.820 -0.896 0.000 2.366 512 A HA 0.350 4.672 4.320 0.004 0.000 0.272 512 A C -1.367 175.887 177.584 -0.552 0.000 1.135 512 A CA -1.070 50.329 52.037 -1.063 0.000 0.804 512 A CB 0.258 19.020 19.000 -0.396 0.000 1.064 512 A HN 0.367 nan 8.150 nan 0.000 0.499 513 P HA -0.037 nan 4.420 nan 0.000 0.223 513 P C -0.079 177.082 177.300 -0.232 0.000 1.151 513 P CA 0.260 63.238 63.100 -0.204 0.000 0.787 513 P CB 0.045 31.717 31.700 -0.046 0.000 0.788 514 R N -1.328 118.944 120.500 -0.381 0.000 3.267 514 R HA -0.103 4.239 4.340 0.004 0.000 0.254 514 R C 0.638 176.731 176.300 -0.344 0.000 0.993 514 R CA 0.294 55.914 56.100 -0.801 0.000 0.670 514 R CB -2.466 27.392 30.300 -0.736 0.000 1.125 514 R HN 0.357 nan 8.270 nan 0.000 0.434 515 G N -0.651 108.124 108.800 -0.042 0.000 3.016 515 G HA2 0.436 4.399 3.960 0.004 0.000 0.270 515 G HA3 0.436 4.399 3.960 0.004 0.000 0.270 515 G C 0.188 175.167 174.900 0.131 0.000 1.352 515 G CA -0.587 44.539 45.100 0.045 0.000 1.060 515 G HN 0.191 nan 8.290 nan 0.000 0.538 516 R N -1.614 118.893 120.500 0.011 0.000 2.161 516 R HA 0.206 4.549 4.340 0.004 0.000 0.213 516 R C -0.059 175.921 176.300 -0.534 0.000 1.055 516 R CA 0.720 56.690 56.100 -0.217 0.000 0.996 516 R CB -0.074 30.014 30.300 -0.353 0.000 0.901 516 R HN 0.342 nan 8.270 nan 0.000 0.456 517 F N 1.052 121.012 119.950 0.018 0.000 2.564 517 F HA 0.291 4.820 4.527 0.004 0.000 0.329 517 F C -1.061 174.779 175.800 0.067 0.000 1.458 517 F CA -1.146 56.644 58.000 -0.351 0.000 1.117 517 F CB 0.927 39.517 39.000 -0.683 0.000 1.383 517 F HN -0.213 nan 8.300 nan 0.000 0.571 518 D N 1.703 122.366 120.400 0.439 0.000 2.313 518 D HA 0.202 4.845 4.640 0.004 0.000 0.239 518 D C 0.156 176.808 176.300 0.587 0.000 1.142 518 D CA 0.018 54.330 54.000 0.519 0.000 0.847 518 D CB 2.282 43.432 40.800 0.584 0.000 1.082 518 D HN -0.028 nan 8.370 nan 0.000 0.480 519 V N 3.732 123.931 119.914 0.474 0.000 2.529 519 V HA -0.012 4.110 4.120 0.004 0.000 0.292 519 V C 1.006 177.178 176.094 0.129 0.000 1.028 519 V CA -0.262 62.174 62.300 0.227 0.000 1.074 519 V CB 0.193 32.092 31.823 0.126 0.000 0.958 519 V HN 0.352 nan 8.190 nan 0.000 0.481 520 L N 8.421 129.606 121.223 -0.062 0.000 2.467 520 L HA 0.282 4.624 4.340 0.004 0.000 0.270 520 L C -1.660 175.024 176.870 -0.309 0.000 1.205 520 L CA -1.236 53.412 54.840 -0.319 0.000 0.828 520 L CB 0.503 42.469 42.059 -0.154 0.000 1.101 520 L HN 0.491 nan 8.230 nan 0.000 0.479 521 P HA 0.178 nan 4.420 nan 0.000 0.276 521 P C -0.904 176.329 177.300 -0.112 0.000 1.244 521 P CA -0.500 62.408 63.100 -0.320 0.000 0.801 521 P CB 0.839 32.208 31.700 -0.552 0.000 1.006 522 L N 1.343 122.581 121.223 0.026 0.000 2.397 522 L HA 0.251 4.593 4.340 0.004 0.000 0.271 522 L C 0.497 177.433 176.870 0.110 0.000 1.148 522 L CA -0.612 54.301 54.840 0.122 0.000 0.825 522 L CB 0.248 42.434 42.059 0.211 0.000 1.117 522 L HN 0.250 nan 8.230 nan 0.000 0.456 523 L N 5.140 126.459 121.223 0.160 0.000 2.345 523 L HA 0.516 4.858 4.340 0.004 0.000 0.274 523 L C -0.888 175.964 176.870 -0.030 0.000 0.999 523 L CA -0.009 54.841 54.840 0.017 0.000 0.849 523 L CB 1.020 43.114 42.059 0.058 0.000 1.220 523 L HN 0.366 nan 8.230 nan 0.000 0.422 524 L N 4.504 125.685 121.223 -0.069 0.000 2.341 524 L HA 0.581 4.924 4.340 0.004 0.000 0.278 524 L C -0.439 176.329 176.870 -0.169 0.000 1.005 524 L CA -0.544 54.270 54.840 -0.044 0.000 0.818 524 L CB 1.964 44.049 42.059 0.044 0.000 1.259 524 L HN 0.581 nan 8.230 nan 0.000 0.418 525 Q N 2.908 122.618 119.800 -0.150 0.000 2.333 525 Q HA 0.741 5.083 4.340 0.004 0.000 0.268 525 Q C -1.390 174.442 176.000 -0.280 0.000 1.007 525 Q CA -0.581 55.105 55.803 -0.195 0.000 0.810 525 Q CB 2.126 30.862 28.738 -0.003 0.000 1.264 525 Q HN 0.772 nan 8.270 nan 0.000 0.452 526 A N 4.223 126.800 122.820 -0.404 0.000 2.331 526 A HA 0.389 4.712 4.320 0.004 0.000 0.320 526 A C 0.100 177.172 177.584 -0.853 0.000 1.138 526 A CA -0.385 51.123 52.037 -0.882 0.000 0.790 526 A CB 0.731 19.465 19.000 -0.444 0.000 1.206 526 A HN 1.135 nan 8.150 nan 0.000 0.470 527 N N 1.037 118.904 118.700 -1.388 0.000 2.725 527 N HA -0.252 4.490 4.740 0.004 0.000 0.249 527 N C 1.013 176.423 175.510 -0.165 0.000 1.103 527 N CA 1.323 54.092 53.050 -0.469 0.000 0.707 527 N CB -0.644 37.741 38.487 -0.171 0.000 1.043 527 N HN 2.238 nan 8.380 nan 0.000 0.553 528 G N -1.227 107.451 108.800 -0.205 0.000 2.184 528 G HA2 -0.328 3.635 3.960 0.004 0.000 0.264 528 G HA3 -0.328 3.635 3.960 0.004 0.000 0.264 528 G C 0.167 175.043 174.900 -0.040 0.000 0.975 528 G CA 0.528 45.563 45.100 -0.108 0.000 0.642 528 G HN 0.575 nan 8.290 nan 0.000 0.536 529 N N 1.375 120.021 118.700 -0.089 0.000 2.399 529 N HA 0.256 4.999 4.740 0.004 0.000 0.250 529 N C 0.023 175.491 175.510 -0.071 0.000 1.272 529 N CA -0.120 52.901 53.050 -0.049 0.000 0.928 529 N CB 0.301 38.747 38.487 -0.068 0.000 1.158 529 N HN 0.208 nan 8.380 nan 0.000 0.463 530 D N 1.263 121.633 120.400 -0.051 0.000 2.449 530 D HA 0.089 4.731 4.640 0.004 0.000 0.236 530 D C -1.806 174.265 176.300 -0.382 0.000 1.149 530 D CA -0.355 53.497 54.000 -0.247 0.000 0.878 530 D CB 0.093 40.918 40.800 0.041 0.000 1.198 530 D HN 0.297 nan 8.370 nan 0.000 0.446 531 P HA 0.194 nan 4.420 nan 0.000 0.276 531 P C -0.727 176.325 177.300 -0.413 0.000 1.244 531 P CA -0.339 62.351 63.100 -0.682 0.000 0.801 531 P CB 1.182 32.025 31.700 -1.429 0.000 1.006 532 E N 0.418 120.429 120.200 -0.314 0.000 2.288 532 E HA 0.471 4.823 4.350 0.004 0.000 0.268 532 E C -0.652 175.649 176.600 -0.500 0.000 0.885 532 E CA -0.953 55.230 56.400 -0.362 0.000 0.767 532 E CB 1.777 31.286 29.700 -0.319 0.000 1.220 532 E HN 0.344 nan 8.360 nan 0.000 0.427 533 L N 2.756 123.582 121.223 -0.662 0.000 2.312 533 L HA 0.475 4.817 4.340 0.004 0.000 0.281 533 L C -1.010 175.247 176.870 -1.021 0.000 1.070 533 L CA -0.262 54.227 54.840 -0.584 0.000 0.805 533 L CB 0.303 42.143 42.059 -0.365 0.000 1.174 533 L HN 0.453 nan 8.230 nan 0.000 0.434 534 F N 0.987 120.738 119.950 -0.333 0.000 2.581 534 F HA 0.317 4.846 4.527 0.004 0.000 0.311 534 F C -0.067 175.553 175.800 -0.301 0.000 1.113 534 F CA -0.651 57.024 58.000 -0.541 0.000 0.935 534 F CB 1.755 40.082 39.000 -1.123 0.000 1.232 534 F HN 0.349 nan 8.300 nan 0.000 0.445 535 Q N 3.767 123.540 119.800 -0.046 0.000 2.296 535 Q HA 0.481 4.823 4.340 0.004 0.000 0.257 535 Q C -0.491 175.679 176.000 0.284 0.000 0.942 535 Q CA -0.515 55.357 55.803 0.116 0.000 0.939 535 Q CB 0.923 29.750 28.738 0.149 0.000 1.198 535 Q HN 0.678 nan 8.270 nan 0.000 0.429 536 I N 6.864 127.618 120.570 0.307 0.000 2.683 536 I HA 0.005 4.177 4.170 0.004 0.000 0.286 536 I C -1.910 174.341 176.117 0.223 0.000 1.175 536 I CA -1.594 59.890 61.300 0.307 0.000 1.429 536 I CB 0.308 38.395 38.000 0.146 0.000 1.371 536 I HN 0.485 nan 8.210 nan 0.000 0.569 537 P HA 0.011 nan 4.420 nan 0.000 0.261 537 P C -1.959 175.407 177.300 0.109 0.000 1.183 537 P CA -0.776 62.413 63.100 0.149 0.000 0.761 537 P CB 0.097 31.863 31.700 0.109 0.000 0.785 538 P HA -0.224 nan 4.420 nan 0.000 0.216 538 P C 1.319 178.664 177.300 0.075 0.000 1.150 538 P CA 1.449 64.607 63.100 0.097 0.000 0.843 538 P CB -0.203 31.556 31.700 0.099 0.000 0.787 539 E N -0.579 119.659 120.200 0.065 0.000 2.409 539 E HA -0.121 4.232 4.350 0.004 0.000 0.198 539 E C 1.314 177.938 176.600 0.040 0.000 1.024 539 E CA 0.904 57.333 56.400 0.048 0.000 0.861 539 E CB -0.833 28.892 29.700 0.041 0.000 0.788 539 E HN 0.213 nan 8.360 nan 0.000 0.521 540 L N 0.951 122.199 121.223 0.043 0.000 2.567 540 L HA 0.096 4.438 4.340 0.004 0.000 0.225 540 L C 0.546 177.439 176.870 0.039 0.000 1.119 540 L CA 0.327 55.187 54.840 0.033 0.000 0.871 540 L CB 0.518 42.589 42.059 0.021 0.000 1.036 540 L HN -0.107 nan 8.230 nan 0.000 0.459 541 V N 1.594 121.536 119.914 0.047 0.000 2.304 541 V HA 0.194 4.316 4.120 0.004 0.000 0.262 541 V C -0.008 176.123 176.094 0.062 0.000 1.061 541 V CA -0.783 61.546 62.300 0.049 0.000 0.872 541 V CB 1.065 32.916 31.823 0.046 0.000 1.077 541 V HN -0.028 nan 8.190 nan 0.000 0.480 542 L N 5.751 127.012 121.223 0.064 0.000 2.360 542 L HA 0.446 4.788 4.340 0.004 0.000 0.276 542 L C 0.180 177.087 176.870 0.062 0.000 1.121 542 L CA 0.652 55.519 54.840 0.046 0.000 0.845 542 L CB 0.392 42.471 42.059 0.033 0.000 1.143 542 L HN 0.654 nan 8.230 nan 0.000 0.452 543 E N 3.204 123.420 120.200 0.026 0.000 2.336 543 E HA 0.616 4.968 4.350 0.004 0.000 0.267 543 E C -1.466 175.082 176.600 -0.087 0.000 0.906 543 E CA -0.994 55.420 56.400 0.024 0.000 0.781 543 E CB 2.500 32.250 29.700 0.084 0.000 1.261 543 E HN 0.354 nan 8.360 nan 0.000 0.436 544 V N 2.947 122.781 119.914 -0.134 0.000 2.407 544 V HA 0.322 4.445 4.120 0.004 0.000 0.291 544 V C -2.394 173.673 176.094 -0.044 0.000 1.018 544 V CA -2.041 60.137 62.300 -0.205 0.000 0.842 544 V CB 1.293 32.760 31.823 -0.593 0.000 0.996 544 V HN 0.539 nan 8.190 nan 0.000 0.426 545 P HA 0.301 nan 4.420 nan 0.000 0.276 545 P C -0.761 176.591 177.300 0.087 0.000 1.230 545 P CA -0.187 62.924 63.100 0.018 0.000 0.776 545 P CB 0.747 32.456 31.700 0.014 0.000 0.888 546 I N 4.395 125.061 120.570 0.162 0.000 2.331 546 I HA 0.350 4.522 4.170 0.004 0.000 0.292 546 I C 1.134 177.452 176.117 0.335 0.000 0.998 546 I CA -0.324 61.139 61.300 0.273 0.000 1.267 546 I CB 0.343 38.591 38.000 0.414 0.000 1.386 546 I HN 0.457 nan 8.210 nan 0.000 0.476 547 R N 5.229 125.887 120.500 0.264 0.000 2.888 547 R HA 0.536 4.878 4.340 0.004 0.000 0.264 547 R C -1.246 175.120 176.300 0.111 0.000 1.045 547 R CA -0.700 55.566 56.100 0.277 0.000 0.962 547 R CB 2.252 32.686 30.300 0.223 0.000 1.210 547 R HN 0.606 nan 8.270 nan 0.000 0.479 548 H N 1.261 120.252 119.070 -0.131 0.000 2.524 548 H HA 0.314 4.873 4.556 0.004 0.000 0.353 548 H C -1.821 173.198 175.328 -0.515 0.000 1.136 548 H CA -2.065 53.719 56.048 -0.440 0.000 1.193 548 H CB 2.629 32.025 29.762 -0.610 0.000 1.558 548 H HN 0.325 nan 8.280 nan 0.000 0.515 549 P HA -0.067 nan 4.420 nan 0.000 0.220 549 P C 0.443 177.412 177.300 -0.552 0.000 1.148 549 P CA 1.225 63.611 63.100 -1.189 0.000 0.803 549 P CB 0.753 31.575 31.700 -1.464 0.000 0.782 550 K N -1.946 118.209 120.400 -0.409 0.000 2.350 550 K HA 0.150 4.472 4.320 0.004 0.000 0.196 550 K C 0.217 176.743 176.600 -0.125 0.000 1.084 550 K CA 0.168 56.288 56.287 -0.279 0.000 0.967 550 K CB 0.196 32.435 32.500 -0.434 0.000 0.950 550 K HN 0.028 nan 8.250 nan 0.000 0.512 551 F N 2.272 122.189 119.950 -0.056 0.000 2.350 551 F HA 0.130 4.660 4.527 0.004 0.000 0.365 551 F C 1.045 176.555 175.800 -0.483 0.000 1.122 551 F CA -1.742 55.951 58.000 -0.512 0.000 1.139 551 F CB 0.838 39.109 39.000 -1.214 0.000 1.220 551 F HN -0.029 nan 8.300 nan 0.000 0.499 552 D N 3.609 123.965 120.400 -0.073 0.000 2.269 552 D HA -0.156 4.487 4.640 0.004 0.000 0.208 552 D C 1.972 178.310 176.300 0.063 0.000 0.963 552 D CA 0.949 54.959 54.000 0.016 0.000 0.864 552 D CB 0.011 40.863 40.800 0.086 0.000 0.936 552 D HN 0.629 nan 8.370 nan 0.000 0.505 553 W N -0.623 120.782 121.300 0.175 0.000 2.699 553 W HA -0.032 4.630 4.660 0.004 0.000 0.249 553 W C 1.181 177.777 176.519 0.129 0.000 1.280 553 W CA -0.430 56.979 57.345 0.107 0.000 1.345 553 W CB -1.232 28.246 29.460 0.031 0.000 1.128 553 W HN -0.080 nan 8.180 nan 0.000 0.642 554 F N 3.843 123.628 119.950 -0.275 0.000 2.171 554 F HA -0.222 4.307 4.527 0.004 0.000 0.300 554 F C 2.647 178.496 175.800 0.082 0.000 1.090 554 F CA 2.980 60.897 58.000 -0.138 0.000 1.293 554 F CB -0.216 38.605 39.000 -0.299 0.000 1.013 554 F HN -0.120 nan 8.300 nan 0.000 0.486 555 K N -0.731 119.826 120.400 0.262 0.000 2.209 555 K HA -0.169 4.154 4.320 0.004 0.000 0.204 555 K C 1.163 177.836 176.600 0.123 0.000 1.048 555 K CA 1.890 58.296 56.287 0.198 0.000 0.940 555 K CB -0.558 32.038 32.500 0.160 0.000 0.729 555 K HN 0.215 nan 8.250 nan 0.000 0.451 556 D N 1.118 121.596 120.400 0.130 0.000 2.349 556 D HA 0.014 4.657 4.640 0.004 0.000 0.224 556 D C 1.651 177.985 176.300 0.057 0.000 1.029 556 D CA 0.427 54.487 54.000 0.099 0.000 0.879 556 D CB 0.134 41.005 40.800 0.119 0.000 0.906 556 D HN 0.261 nan 8.370 nan 0.000 0.528 557 L N 0.151 121.378 121.223 0.006 0.000 2.353 557 L HA -0.029 4.313 4.340 0.004 0.000 0.220 557 L C 1.648 178.516 176.870 -0.004 0.000 1.133 557 L CA 0.756 55.558 54.840 -0.064 0.000 0.798 557 L CB -0.444 41.456 42.059 -0.266 0.000 0.922 557 L HN 0.107 nan 8.230 nan 0.000 0.445 558 G N 0.405 109.226 108.800 0.035 0.000 2.160 558 G HA2 -0.279 3.683 3.960 0.004 0.000 0.251 558 G HA3 -0.279 3.683 3.960 0.004 0.000 0.251 558 G C 0.137 175.091 174.900 0.090 0.000 1.008 558 G CA -0.081 45.069 45.100 0.084 0.000 0.724 558 G HN 0.247 nan 8.290 nan 0.000 0.514 559 L N -0.291 120.936 121.223 0.006 0.000 2.395 559 L HA 0.693 5.036 4.340 0.004 0.000 0.269 559 L C 0.743 177.510 176.870 -0.171 0.000 1.133 559 L CA -0.198 54.582 54.840 -0.101 0.000 0.812 559 L CB 1.210 43.169 42.059 -0.167 0.000 1.125 559 L HN 0.491 nan 8.230 nan 0.000 0.452 560 K N 1.118 121.241 120.400 -0.462 0.000 2.555 560 K HA 0.539 4.861 4.320 0.004 0.000 0.279 560 K C -1.878 174.739 176.600 0.028 0.000 0.986 560 K CA -1.060 55.092 56.287 -0.226 0.000 0.880 560 K CB 2.360 34.660 32.500 -0.333 0.000 1.474 560 K HN 0.579 nan 8.250 nan 0.000 0.433 561 W N 1.808 123.107 121.300 -0.002 0.000 3.075 561 W HA 0.367 5.029 4.660 0.004 0.000 0.334 561 W C -1.308 175.303 176.519 0.154 0.000 1.243 561 W CA -0.887 56.526 57.345 0.114 0.000 1.170 561 W CB 1.778 31.203 29.460 -0.058 0.000 1.452 561 W HN 0.712 nan 8.180 nan 0.000 0.572 562 Y N 0.180 120.412 120.300 -0.113 0.000 2.307 562 Y HA 0.579 5.132 4.550 0.004 0.000 0.324 562 Y C 0.972 177.096 175.900 0.373 0.000 1.238 562 Y CA -0.094 58.019 58.100 0.020 0.000 1.280 562 Y CB 0.357 38.695 38.460 -0.203 0.000 1.248 562 Y HN 0.433 nan 8.280 nan 0.000 0.508 563 G N 1.270 110.308 108.800 0.397 0.000 2.551 563 G HA2 -0.009 3.953 3.960 0.004 0.000 0.216 563 G HA3 -0.009 3.953 3.960 0.004 0.000 0.216 563 G C -0.289 174.963 174.900 0.588 0.000 1.137 563 G CA 0.083 45.469 45.100 0.477 0.000 0.798 563 G HN 0.540 nan 8.290 nan 0.000 0.536 564 L N 2.518 124.049 121.223 0.512 0.000 2.277 564 L HA 0.488 4.831 4.340 0.004 0.000 0.284 564 L C -2.373 174.665 176.870 0.280 0.000 1.028 564 L CA -2.618 52.418 54.840 0.326 0.000 0.835 564 L CB 1.752 43.936 42.059 0.208 0.000 1.215 564 L HN -0.181 nan 8.230 nan 0.000 0.425 565 P HA 0.385 nan 4.420 nan 0.000 0.293 565 P C -1.415 175.802 177.300 -0.138 0.000 1.313 565 P CA -0.358 62.630 63.100 -0.186 0.000 0.787 565 P CB 1.533 32.700 31.700 -0.889 0.000 0.910 566 A N 4.225 126.960 122.820 -0.141 0.000 2.651 566 A HA 0.393 4.716 4.320 0.004 0.000 0.290 566 A C -0.471 176.880 177.584 -0.387 0.000 1.185 566 A CA -0.614 51.275 52.037 -0.246 0.000 0.746 566 A CB 0.758 19.637 19.000 -0.201 0.000 1.213 566 A HN 0.288 nan 8.150 nan 0.000 0.429 567 V N 2.816 122.329 119.914 -0.667 0.000 2.521 567 V HA 0.270 4.392 4.120 0.004 0.000 0.286 567 V C 1.209 176.852 176.094 -0.751 0.000 1.034 567 V CA 1.200 63.041 62.300 -0.765 0.000 1.045 567 V CB 1.147 32.329 31.823 -1.068 0.000 0.974 567 V HN 1.098 nan 8.190 nan 0.000 0.480 568 S N 1.776 117.226 115.700 -0.416 0.000 2.780 568 S HA 0.068 4.540 4.470 0.004 0.000 0.248 568 S C 0.792 175.291 174.600 -0.168 0.000 1.036 568 S CA -0.078 57.962 58.200 -0.265 0.000 1.061 568 S CB -0.092 62.996 63.200 -0.186 0.000 1.037 568 S HN 0.814 nan 8.310 nan 0.000 0.584 569 N N 1.034 119.618 118.700 -0.194 0.000 2.187 569 N HA 0.292 5.034 4.740 0.004 0.000 0.212 569 N C 0.002 175.409 175.510 -0.172 0.000 1.152 569 N CA -0.301 52.639 53.050 -0.182 0.000 0.872 569 N CB -0.219 38.135 38.487 -0.222 0.000 1.025 569 N HN 0.366 nan 8.380 nan 0.000 0.514 570 M N 0.542 120.100 119.600 -0.069 0.000 2.368 570 M HA 0.348 4.830 4.480 0.004 0.000 0.311 570 M C -0.479 175.908 176.300 0.145 0.000 1.168 570 M CA -0.857 54.476 55.300 0.054 0.000 1.044 570 M CB 2.077 34.800 32.600 0.204 0.000 1.506 570 M HN 0.021 nan 8.290 nan 0.000 0.475 571 L N 2.622 123.943 121.223 0.164 0.000 2.296 571 L HA 0.497 4.840 4.340 0.004 0.000 0.286 571 L C -1.379 175.626 176.870 0.225 0.000 1.023 571 L CA -0.939 53.998 54.840 0.160 0.000 0.812 571 L CB 1.160 43.254 42.059 0.058 0.000 1.223 571 L HN 0.556 nan 8.230 nan 0.000 0.421 572 L N 5.234 126.593 121.223 0.227 0.000 2.257 572 L HA 0.415 4.757 4.340 0.004 0.000 0.290 572 L C -0.364 176.543 176.870 0.062 0.000 1.044 572 L CA 0.235 55.108 54.840 0.055 0.000 0.810 572 L CB 1.218 43.320 42.059 0.072 0.000 1.193 572 L HN 0.696 nan 8.230 nan 0.000 0.425 573 E N 5.884 126.047 120.200 -0.062 0.000 2.134 573 E HA 0.472 4.824 4.350 0.004 0.000 0.278 573 E C -1.377 175.158 176.600 -0.108 0.000 0.959 573 E CA -0.463 55.909 56.400 -0.048 0.000 0.783 573 E CB 0.858 30.527 29.700 -0.052 0.000 1.095 573 E HN 0.720 nan 8.360 nan 0.000 0.399 574 I N 3.690 124.198 120.570 -0.103 0.000 2.447 574 I HA 0.315 4.487 4.170 0.004 0.000 0.287 574 I C 0.734 176.605 176.117 -0.411 0.000 1.023 574 I CA -0.625 60.474 61.300 -0.335 0.000 1.083 574 I CB 1.979 39.760 38.000 -0.365 0.000 1.245 574 I HN 0.878 nan 8.210 nan 0.000 0.434 575 G N 4.232 112.760 108.800 -0.453 0.000 2.283 575 G HA2 -0.140 3.822 3.960 0.004 0.000 0.280 575 G HA3 -0.140 3.822 3.960 0.004 0.000 0.280 575 G C 1.034 175.964 174.900 0.050 0.000 1.029 575 G CA 0.713 45.738 45.100 -0.124 0.000 0.840 575 G HN 1.541 nan 8.290 nan 0.000 0.505 576 G N -2.031 106.762 108.800 -0.012 0.000 2.234 576 G HA2 -0.255 3.708 3.960 0.004 0.000 0.260 576 G HA3 -0.255 3.708 3.960 0.004 0.000 0.260 576 G C 0.541 175.402 174.900 -0.065 0.000 0.987 576 G CA 0.657 45.760 45.100 0.004 0.000 0.625 576 G HN 1.359 nan 8.290 nan 0.000 0.532 577 L N 0.590 121.719 121.223 -0.156 0.000 2.395 577 L HA 0.576 4.918 4.340 0.004 0.000 0.269 577 L C 0.364 177.030 176.870 -0.340 0.000 1.133 577 L CA -0.426 54.218 54.840 -0.327 0.000 0.812 577 L CB 0.975 42.726 42.059 -0.512 0.000 1.125 577 L HN 0.151 nan 8.230 nan 0.000 0.452 578 E N 2.474 122.407 120.200 -0.446 0.000 2.145 578 E HA 0.316 4.669 4.350 0.004 0.000 0.262 578 E C -1.451 174.891 176.600 -0.430 0.000 0.883 578 E CA -0.340 55.881 56.400 -0.297 0.000 0.748 578 E CB 1.329 30.933 29.700 -0.160 0.000 1.140 578 E HN 0.285 nan 8.360 nan 0.000 0.417 579 F N 2.093 122.017 119.950 -0.044 0.000 2.334 579 F HA 0.076 4.605 4.527 0.004 0.000 0.365 579 F C 1.589 177.419 175.800 0.050 0.000 1.124 579 F CA -0.405 57.592 58.000 -0.006 0.000 1.166 579 F CB 0.910 39.893 39.000 -0.029 0.000 1.355 579 F HN 0.407 nan 8.300 nan 0.000 0.532 580 S N 1.226 117.020 115.700 0.156 0.000 2.522 580 S HA 0.245 4.718 4.470 0.004 0.000 0.227 580 S C 0.801 175.501 174.600 0.166 0.000 0.986 580 S CA 0.229 58.502 58.200 0.122 0.000 0.929 580 S CB 0.076 63.319 63.200 0.071 0.000 0.769 580 S HN 0.473 nan 8.310 nan 0.000 0.529 581 A N 0.996 123.976 122.820 0.267 0.000 2.363 581 A HA 0.597 4.919 4.320 0.004 0.000 0.296 581 A C -0.112 177.710 177.584 0.396 0.000 1.237 581 A CA -0.648 51.580 52.037 0.317 0.000 0.773 581 A CB 0.305 19.516 19.000 0.352 0.000 1.153 581 A HN 1.003 nan 8.150 nan 0.000 0.473 582 C N 0.763 120.240 119.300 0.295 0.000 3.235 582 C HA 0.460 4.923 4.460 0.004 0.000 0.198 582 C C -2.831 172.288 174.990 0.215 0.000 1.527 582 C CA -1.808 57.362 59.018 0.253 0.000 1.167 582 C CB -0.299 27.627 27.740 0.309 0.000 1.938 582 C HN 0.558 nan 8.230 nan 0.000 0.593 583 P HA 0.256 nan 4.420 nan 0.000 0.264 583 P C -0.550 176.766 177.300 0.027 0.000 1.193 583 P CA 1.065 64.119 63.100 -0.078 0.000 0.763 583 P CB 0.316 31.941 31.700 -0.125 0.000 0.810 584 F N 0.114 120.000 119.950 -0.107 0.000 2.588 584 F HA 0.787 5.316 4.527 0.004 0.000 0.314 584 F C -0.676 175.048 175.800 -0.126 0.000 1.069 584 F CA -1.321 56.628 58.000 -0.085 0.000 0.931 584 F CB 1.619 40.450 39.000 -0.282 0.000 1.260 584 F HN 0.375 nan 8.300 nan 0.000 0.465 585 S N 0.290 116.104 115.700 0.189 0.000 2.541 585 S HA 0.926 5.398 4.470 0.004 0.000 0.271 585 S C -0.723 173.858 174.600 -0.031 0.000 1.133 585 S CA -0.144 58.100 58.200 0.072 0.000 0.876 585 S CB 1.449 64.780 63.200 0.218 0.000 1.105 585 S HN 1.461 nan 8.310 nan 0.000 0.470 586 G N 0.374 109.103 108.800 -0.118 0.000 3.359 586 G HA2 0.760 4.723 3.960 0.004 0.000 0.187 586 G HA3 0.760 4.723 3.960 0.004 0.000 0.187 586 G C -1.412 173.493 174.900 0.007 0.000 1.294 586 G CA -0.370 44.581 45.100 -0.248 0.000 0.769 586 G HN 1.100 nan 8.290 nan 0.000 0.733 587 W N -1.733 119.570 121.300 0.005 0.000 3.062 587 W HA 0.786 5.448 4.660 0.004 0.000 0.336 587 W C -1.541 174.970 176.519 -0.012 0.000 1.224 587 W CA -2.124 55.238 57.345 0.028 0.000 1.159 587 W CB 0.472 29.996 29.460 0.106 0.000 1.454 587 W HN 0.435 nan 8.180 nan 0.000 0.569 588 Y N 2.504 122.999 120.300 0.325 0.000 2.336 588 Y HA 0.242 4.794 4.550 0.004 0.000 0.331 588 Y C 1.010 176.977 175.900 0.113 0.000 1.211 588 Y CA -0.518 57.648 58.100 0.110 0.000 1.346 588 Y CB 1.169 39.586 38.460 -0.071 0.000 1.271 588 Y HN 0.385 nan 8.280 nan 0.000 0.538 589 M N 2.637 122.388 119.600 0.253 0.000 2.188 589 M HA 0.276 4.758 4.480 0.004 0.000 0.357 589 M C 1.157 177.466 176.300 0.014 0.000 1.204 589 M CA 0.095 55.477 55.300 0.136 0.000 1.095 589 M CB 1.111 33.768 32.600 0.095 0.000 1.604 589 M HN 0.912 nan 8.290 nan 0.000 0.464 590 G N 1.425 110.192 108.800 -0.054 0.000 2.469 590 G HA2 -0.263 3.700 3.960 0.004 0.000 0.220 590 G HA3 -0.263 3.700 3.960 0.004 0.000 0.220 590 G C 1.173 175.924 174.900 -0.249 0.000 1.136 590 G CA 1.559 46.538 45.100 -0.203 0.000 0.759 590 G HN 0.882 nan 8.290 nan 0.000 0.562 591 T N -0.826 113.623 114.554 -0.176 0.000 2.881 591 T HA -0.088 4.264 4.350 0.004 0.000 0.270 591 T C 1.972 176.516 174.700 -0.259 0.000 1.068 591 T CA 1.648 63.605 62.100 -0.239 0.000 1.131 591 T CB -0.166 68.529 68.868 -0.288 0.000 0.871 591 T HN 0.521 nan 8.240 nan 0.000 0.479 592 E N 1.090 121.159 120.200 -0.219 0.000 2.085 592 E HA -0.106 4.247 4.350 0.004 0.000 0.194 592 E C 1.978 178.308 176.600 -0.450 0.000 0.994 592 E CA 1.300 57.576 56.400 -0.207 0.000 0.801 592 E CB -0.353 29.365 29.700 0.030 0.000 0.743 592 E HN 0.696 nan 8.360 nan 0.000 0.453 593 I N -0.121 120.005 120.570 -0.740 0.000 2.206 593 I HA -0.031 4.142 4.170 0.004 0.000 0.239 593 I C 2.557 178.122 176.117 -0.919 0.000 1.078 593 I CA 1.003 61.588 61.300 -1.191 0.000 1.367 593 I CB -0.536 36.595 38.000 -1.448 0.000 1.078 593 I HN 0.223 nan 8.210 nan 0.000 0.413 594 G N 0.395 108.862 108.800 -0.554 0.000 2.421 594 G HA2 -0.082 3.880 3.960 0.004 0.000 0.217 594 G HA3 -0.082 3.880 3.960 0.004 0.000 0.217 594 G C 1.607 176.432 174.900 -0.124 0.000 1.143 594 G CA 0.755 45.711 45.100 -0.239 0.000 0.784 594 G HN 0.213 nan 8.290 nan 0.000 0.541 595 V N 0.340 120.139 119.914 -0.192 0.000 2.403 595 V HA 0.060 4.182 4.120 0.004 0.000 0.239 595 V C 2.798 178.823 176.094 -0.115 0.000 1.041 595 V CA 0.965 63.186 62.300 -0.132 0.000 1.051 595 V CB -0.292 31.428 31.823 -0.172 0.000 0.704 595 V HN 0.116 nan 8.190 nan 0.000 0.472 596 R N 0.682 121.080 120.500 -0.170 0.000 2.051 596 R HA -0.034 4.308 4.340 0.004 0.000 0.225 596 R C 1.961 178.208 176.300 -0.088 0.000 1.155 596 R CA 1.530 57.555 56.100 -0.125 0.000 0.945 596 R CB -1.139 29.078 30.300 -0.138 0.000 0.840 596 R HN 0.473 nan 8.270 nan 0.000 0.432 597 D N 0.058 120.320 120.400 -0.231 0.000 2.144 597 D HA -0.129 4.514 4.640 0.004 0.000 0.200 597 D C 1.984 178.341 176.300 0.095 0.000 0.978 597 D CA 1.219 55.107 54.000 -0.187 0.000 0.833 597 D CB -0.136 40.161 40.800 -0.838 0.000 0.961 597 D HN 0.377 nan 8.370 nan 0.000 0.470 598 Y N -0.558 119.678 120.300 -0.107 0.000 2.436 598 Y HA 0.008 4.560 4.550 0.004 0.000 0.288 598 Y C 2.277 178.230 175.900 0.089 0.000 1.112 598 Y CA 0.085 58.202 58.100 0.029 0.000 1.220 598 Y CB 0.443 38.888 38.460 -0.025 0.000 1.073 598 Y HN 0.005 nan 8.280 nan 0.000 0.552 599 C N -0.793 118.619 119.300 0.187 0.000 3.019 599 C HA 0.146 4.608 4.460 0.004 0.000 0.295 599 C C 0.224 175.260 174.990 0.077 0.000 1.256 599 C CA -0.642 58.450 59.018 0.124 0.000 1.706 599 C CB -0.645 27.143 27.740 0.081 0.000 2.153 599 C HN 0.241 nan 8.230 nan 0.000 0.618 600 D N 1.694 122.131 120.400 0.062 0.000 2.488 600 D HA -0.014 4.628 4.640 0.004 0.000 0.238 600 D C 0.830 177.167 176.300 0.063 0.000 1.138 600 D CA 0.581 54.605 54.000 0.041 0.000 0.873 600 D CB 0.290 41.111 40.800 0.035 0.000 1.183 600 D HN 0.402 nan 8.370 nan 0.000 0.458 601 N N 0.146 118.871 118.700 0.043 0.000 2.205 601 N HA -0.182 4.560 4.740 0.004 0.000 0.186 601 N C 1.238 176.776 175.510 0.046 0.000 1.015 601 N CA 1.059 54.137 53.050 0.047 0.000 0.862 601 N CB 0.075 38.582 38.487 0.034 0.000 0.986 601 N HN 0.305 nan 8.380 nan 0.000 0.429 602 S N -0.346 115.379 115.700 0.041 0.000 2.634 602 S HA 0.251 4.723 4.470 0.004 0.000 0.221 602 S C 0.843 175.468 174.600 0.042 0.000 0.952 602 S CA -0.337 57.885 58.200 0.037 0.000 0.930 602 S CB 0.345 63.566 63.200 0.035 0.000 0.780 602 S HN 0.090 nan 8.310 nan 0.000 0.498 603 R N 0.078 120.618 120.500 0.066 0.000 2.845 603 R HA 0.390 4.732 4.340 0.004 0.000 0.112 603 R C 0.696 177.035 176.300 0.066 0.000 1.012 603 R CA -0.506 55.649 56.100 0.092 0.000 0.744 603 R CB -0.999 29.417 30.300 0.193 0.000 0.926 603 R HN 0.284 nan 8.270 nan 0.000 0.376 604 Y N 1.598 122.019 120.300 0.203 0.000 2.421 604 Y HA -0.023 4.530 4.550 0.004 0.000 0.292 604 Y C 0.696 176.668 175.900 0.120 0.000 1.136 604 Y CA 1.239 59.451 58.100 0.187 0.000 1.255 604 Y CB -0.193 38.445 38.460 0.297 0.000 0.991 604 Y HN 0.556 nan 8.280 nan 0.000 0.552 605 N N 0.916 119.762 118.700 0.243 0.000 2.696 605 N HA -0.215 4.527 4.740 0.004 0.000 0.256 605 N C 0.464 176.061 175.510 0.146 0.000 1.031 605 N CA 0.356 53.499 53.050 0.156 0.000 0.730 605 N CB -1.005 37.544 38.487 0.103 0.000 0.894 605 N HN 0.630 nan 8.380 nan 0.000 0.544 606 I N -2.612 118.051 120.570 0.155 0.000 3.883 606 I HA 0.065 4.238 4.170 0.004 0.000 0.326 606 I C 1.822 178.013 176.117 0.123 0.000 1.283 606 I CA -0.360 61.003 61.300 0.105 0.000 1.161 606 I CB -0.045 37.974 38.000 0.032 0.000 1.012 606 I HN 0.205 nan 8.210 nan 0.000 0.421 607 L N 1.326 122.646 121.223 0.162 0.000 2.021 607 L HA -0.223 4.119 4.340 0.004 0.000 0.215 607 L C 2.743 179.786 176.870 0.288 0.000 1.074 607 L CA 1.906 56.879 54.840 0.221 0.000 0.760 607 L CB -0.577 41.600 42.059 0.196 0.000 0.889 607 L HN 0.381 nan 8.230 nan 0.000 0.433 608 E N -0.421 119.927 120.200 0.246 0.000 2.031 608 E HA -0.290 4.062 4.350 0.004 0.000 0.193 608 E C 2.074 178.683 176.600 0.015 0.000 0.994 608 E CA 1.462 57.951 56.400 0.148 0.000 0.800 608 E CB -0.106 29.643 29.700 0.082 0.000 0.752 608 E HN 0.485 nan 8.360 nan 0.000 0.447 609 E N 0.587 120.792 120.200 0.008 0.000 2.058 609 E HA -0.177 4.175 4.350 0.004 0.000 0.194 609 E C 2.207 178.754 176.600 -0.089 0.000 0.997 609 E CA 1.174 57.538 56.400 -0.060 0.000 0.801 609 E CB 0.174 29.845 29.700 -0.048 0.000 0.746 609 E HN 0.016 nan 8.360 nan 0.000 0.450 610 V N 1.257 121.177 119.914 0.010 0.000 2.255 610 V HA -0.297 3.826 4.120 0.004 0.000 0.247 610 V C 2.483 178.599 176.094 0.036 0.000 1.051 610 V CA 1.942 64.296 62.300 0.089 0.000 1.018 610 V CB -0.909 31.065 31.823 0.252 0.000 0.641 610 V HN 0.440 nan 8.190 nan 0.000 0.445 611 A N -0.575 122.302 122.820 0.094 0.000 1.940 611 A HA -0.264 4.058 4.320 0.004 0.000 0.219 611 A C 2.296 179.790 177.584 -0.149 0.000 1.176 611 A CA 2.079 54.152 52.037 0.060 0.000 0.631 611 A CB -0.486 18.647 19.000 0.222 0.000 0.814 611 A HN 0.548 nan 8.150 nan 0.000 0.446 612 K N -0.343 119.927 120.400 -0.216 0.000 2.020 612 K HA -0.165 4.158 4.320 0.004 0.000 0.212 612 K C 1.939 178.317 176.600 -0.369 0.000 1.050 612 K CA 1.601 57.720 56.287 -0.280 0.000 0.929 612 K CB -0.152 32.197 32.500 -0.251 0.000 0.714 612 K HN 0.263 nan 8.250 nan 0.000 0.443 613 K N 0.340 120.421 120.400 -0.531 0.000 2.211 613 K HA -0.042 4.280 4.320 0.004 0.000 0.203 613 K C 1.849 177.885 176.600 -0.940 0.000 1.050 613 K CA 1.084 56.784 56.287 -0.979 0.000 0.945 613 K CB -0.065 31.397 32.500 -1.730 0.000 0.732 613 K HN 0.259 nan 8.250 nan 0.000 0.451 614 M N 0.497 119.783 119.600 -0.522 0.000 2.659 614 M HA -0.066 4.416 4.480 0.004 0.000 0.243 614 M C -0.337 175.841 176.300 -0.203 0.000 1.111 614 M CA 0.320 55.452 55.300 -0.280 0.000 1.070 614 M CB -0.250 32.298 32.600 -0.087 0.000 1.525 614 M HN 0.036 nan 8.290 nan 0.000 0.517 615 D N 1.452 121.712 120.400 -0.234 0.000 2.689 615 D HA -0.164 4.478 4.640 0.004 0.000 0.237 615 D C -0.847 175.387 176.300 -0.111 0.000 1.148 615 D CA 0.451 54.348 54.000 -0.172 0.000 0.656 615 D CB -0.846 39.867 40.800 -0.146 0.000 1.050 615 D HN 0.304 nan 8.370 nan 0.000 0.426 616 L N -0.057 121.105 121.223 -0.101 0.000 2.439 616 L HA 0.290 4.633 4.340 0.004 0.000 0.261 616 L C 1.017 177.828 176.870 -0.099 0.000 1.153 616 L CA -0.659 54.160 54.840 -0.036 0.000 0.808 616 L CB 0.500 42.602 42.059 0.071 0.000 1.126 616 L HN 0.061 nan 8.230 nan 0.000 0.460 617 D N 2.050 122.428 120.400 -0.036 0.000 2.344 617 D HA 0.116 4.758 4.640 0.004 0.000 0.253 617 D C 0.336 176.544 176.300 -0.153 0.000 1.255 617 D CA 0.320 54.279 54.000 -0.067 0.000 0.894 617 D CB 0.859 41.663 40.800 0.005 0.000 1.067 617 D HN 0.363 nan 8.370 nan 0.000 0.492 618 M N 2.860 122.238 119.600 -0.370 0.000 2.383 618 M HA 0.166 4.648 4.480 0.004 0.000 0.247 618 M C 1.569 177.671 176.300 -0.331 0.000 1.117 618 M CA -0.134 54.701 55.300 -0.774 0.000 0.995 618 M CB 0.552 32.523 32.600 -1.049 0.000 1.480 618 M HN 0.198 nan 8.290 nan 0.000 0.485 619 R N 1.694 122.117 120.500 -0.128 0.000 2.148 619 R HA 0.005 4.348 4.340 0.004 0.000 0.223 619 R C 0.161 176.495 176.300 0.056 0.000 1.088 619 R CA 0.821 56.899 56.100 -0.037 0.000 0.985 619 R CB 0.015 30.296 30.300 -0.031 0.000 0.880 619 R HN 0.327 nan 8.270 nan 0.000 0.451 620 K N -0.623 119.854 120.400 0.128 0.000 2.464 620 K HA 0.230 4.552 4.320 0.004 0.000 0.253 620 K C 0.303 177.072 176.600 0.281 0.000 0.933 620 K CA -0.472 55.916 56.287 0.168 0.000 0.801 620 K CB 1.870 34.431 32.500 0.102 0.000 1.271 620 K HN -0.161 nan 8.250 nan 0.000 0.430 621 T N -1.959 112.722 114.554 0.211 0.000 2.881 621 T HA -0.193 4.159 4.350 0.004 0.000 0.270 621 T C 1.767 176.493 174.700 0.044 0.000 1.068 621 T CA 1.651 63.812 62.100 0.103 0.000 1.131 621 T CB -0.488 68.383 68.868 0.005 0.000 0.871 621 T HN 0.644 nan 8.240 nan 0.000 0.479 622 S N 2.031 117.773 115.700 0.070 0.000 2.547 622 S HA -0.062 4.410 4.470 0.004 0.000 0.235 622 S C 2.105 176.745 174.600 0.066 0.000 0.980 622 S CA 0.781 59.008 58.200 0.047 0.000 0.941 622 S CB -0.871 62.354 63.200 0.041 0.000 0.763 622 S HN 0.777 nan 8.310 nan 0.000 0.532 623 S N 1.878 117.653 115.700 0.124 0.000 2.555 623 S HA 0.154 4.626 4.470 0.004 0.000 0.230 623 S C 0.986 175.660 174.600 0.123 0.000 0.978 623 S CA 0.301 58.585 58.200 0.140 0.000 0.934 623 S CB -1.072 62.250 63.200 0.204 0.000 0.766 623 S HN 0.639 nan 8.310 nan 0.000 0.533 624 L N 0.647 121.902 121.223 0.053 0.000 3.737 624 L HA -0.189 4.153 4.340 0.004 0.000 0.418 624 L C 1.695 178.566 176.870 0.001 0.000 1.216 624 L CA 0.753 55.572 54.840 -0.035 0.000 0.915 624 L CB -2.516 39.538 42.059 -0.008 0.000 1.834 624 L HN 0.750 nan 8.230 nan 0.000 0.943 625 W N 0.047 121.360 121.300 0.022 0.000 2.363 625 W HA -0.165 4.497 4.660 0.004 0.000 0.296 625 W C 1.747 178.287 176.519 0.035 0.000 1.212 625 W CA 1.334 58.694 57.345 0.025 0.000 1.260 625 W CB -0.699 28.768 29.460 0.011 0.000 1.131 625 W HN 0.278 nan 8.180 nan 0.000 0.530 626 K N 1.100 121.096 120.400 -0.674 0.000 2.026 626 K HA -0.175 4.147 4.320 0.004 0.000 0.208 626 K C 1.534 178.028 176.600 -0.176 0.000 1.048 626 K CA 2.436 58.387 56.287 -0.560 0.000 0.929 626 K CB -0.405 31.599 32.500 -0.827 0.000 0.713 626 K HN 0.062 nan 8.250 nan 0.000 0.439 627 D N 0.682 120.989 120.400 -0.156 0.000 2.117 627 D HA -0.155 4.488 4.640 0.004 0.000 0.197 627 D C 2.007 178.323 176.300 0.026 0.000 0.987 627 D CA 1.071 55.036 54.000 -0.057 0.000 0.829 627 D CB -0.041 40.726 40.800 -0.055 0.000 0.961 627 D HN 0.211 nan 8.370 nan 0.000 0.460 628 Q N 0.179 120.019 119.800 0.067 0.000 2.050 628 Q HA -0.099 4.243 4.340 0.004 0.000 0.202 628 Q C 2.349 178.452 176.000 0.173 0.000 0.980 628 Q CA 1.356 57.236 55.803 0.128 0.000 0.840 628 Q CB -0.220 28.611 28.738 0.155 0.000 0.898 628 Q HN 0.321 nan 8.270 nan 0.000 0.424 629 A N 0.864 123.803 122.820 0.198 0.000 1.933 629 A HA -0.180 4.142 4.320 0.004 0.000 0.218 629 A C 2.046 179.759 177.584 0.215 0.000 1.175 629 A CA 1.107 53.292 52.037 0.246 0.000 0.628 629 A CB -0.582 18.589 19.000 0.285 0.000 0.814 629 A HN 0.338 nan 8.150 nan 0.000 0.444 630 L N -0.062 121.242 121.223 0.135 0.000 2.046 630 L HA -0.117 4.225 4.340 0.004 0.000 0.208 630 L C 2.392 179.324 176.870 0.104 0.000 1.077 630 L CA 1.923 56.822 54.840 0.099 0.000 0.747 630 L CB -0.478 41.595 42.059 0.023 0.000 0.896 630 L HN 0.160 nan 8.230 nan 0.000 0.432 631 V N -0.193 119.784 119.914 0.105 0.000 2.343 631 V HA -0.232 3.890 4.120 0.004 0.000 0.247 631 V C 2.630 178.806 176.094 0.137 0.000 1.051 631 V CA 1.782 64.147 62.300 0.108 0.000 1.036 631 V CB -0.752 31.135 31.823 0.107 0.000 0.654 631 V HN 0.457 nan 8.190 nan 0.000 0.451 632 E N -0.016 120.304 120.200 0.201 0.000 2.110 632 E HA -0.154 4.198 4.350 0.004 0.000 0.193 632 E C 2.139 178.859 176.600 0.199 0.000 0.988 632 E CA 1.253 57.810 56.400 0.262 0.000 0.804 632 E CB -0.326 29.597 29.700 0.371 0.000 0.745 632 E HN 0.584 nan 8.360 nan 0.000 0.458 633 I N 1.660 122.375 120.570 0.241 0.000 2.286 633 I HA -0.249 3.924 4.170 0.004 0.000 0.248 633 I C 2.116 178.302 176.117 0.115 0.000 1.115 633 I CA 0.863 62.319 61.300 0.261 0.000 1.392 633 I CB -0.219 38.007 38.000 0.376 0.000 1.065 633 I HN 0.058 nan 8.210 nan 0.000 0.418 634 N N 0.643 119.391 118.700 0.080 0.000 2.270 634 N HA -0.042 4.700 4.740 0.004 0.000 0.181 634 N C 1.999 177.507 175.510 -0.002 0.000 1.016 634 N CA 1.152 54.213 53.050 0.019 0.000 0.870 634 N CB 0.055 38.548 38.487 0.009 0.000 0.979 634 N HN 0.342 nan 8.380 nan 0.000 0.431 635 I N 1.410 121.975 120.570 -0.008 0.000 2.226 635 I HA -0.244 3.929 4.170 0.004 0.000 0.245 635 I C 2.436 178.454 176.117 -0.165 0.000 1.100 635 I CA 0.863 62.106 61.300 -0.094 0.000 1.374 635 I CB -0.237 37.668 38.000 -0.157 0.000 1.057 635 I HN 0.056 nan 8.210 nan 0.000 0.413 636 A N 0.274 122.967 122.820 -0.212 0.000 1.902 636 A HA -0.142 4.180 4.320 0.004 0.000 0.217 636 A C 2.423 179.985 177.584 -0.037 0.000 1.181 636 A CA 1.643 53.511 52.037 -0.281 0.000 0.623 636 A CB -0.891 17.624 19.000 -0.808 0.000 0.818 636 A HN 0.239 nan 8.150 nan 0.000 0.443 637 V N 0.068 119.981 119.914 -0.002 0.000 2.295 637 V HA -0.260 3.862 4.120 0.004 0.000 0.246 637 V C 2.586 178.701 176.094 0.034 0.000 1.049 637 V CA 2.000 64.322 62.300 0.037 0.000 1.024 637 V CB -0.808 30.947 31.823 -0.114 0.000 0.648 637 V HN 0.569 nan 8.190 nan 0.000 0.447 638 L N -1.235 119.979 121.223 -0.015 0.000 2.012 638 L HA -0.243 4.099 4.340 0.004 0.000 0.210 638 L C 2.518 179.438 176.870 0.082 0.000 1.073 638 L CA 2.229 57.075 54.840 0.011 0.000 0.748 638 L CB -0.807 41.255 42.059 0.005 0.000 0.891 638 L HN 0.405 nan 8.230 nan 0.000 0.431 639 Y N 0.524 120.782 120.300 -0.069 0.000 2.151 639 Y HA -0.307 4.246 4.550 0.004 0.000 0.284 639 Y C 2.721 178.612 175.900 -0.014 0.000 1.166 639 Y CA 1.813 59.862 58.100 -0.085 0.000 1.163 639 Y CB -0.277 38.064 38.460 -0.198 0.000 0.974 639 Y HN 0.096 nan 8.280 nan 0.000 0.511 640 S N -0.165 115.533 115.700 -0.004 0.000 2.357 640 S HA -0.118 4.354 4.470 0.004 0.000 0.221 640 S C 1.765 176.356 174.600 -0.015 0.000 1.031 640 S CA 1.224 59.391 58.200 -0.055 0.000 0.982 640 S CB -0.691 62.584 63.200 0.125 0.000 0.853 640 S HN 0.412 nan 8.310 nan 0.000 0.458 641 F N 2.166 122.064 119.950 -0.087 0.000 2.102 641 F HA -0.118 4.411 4.527 0.004 0.000 0.298 641 F C 2.668 178.410 175.800 -0.097 0.000 1.105 641 F CA 1.171 59.137 58.000 -0.057 0.000 1.239 641 F CB -0.754 38.240 39.000 -0.010 0.000 0.991 641 F HN 0.216 nan 8.300 nan 0.000 0.474 642 Q N -0.693 119.147 119.800 0.066 0.000 2.084 642 Q HA -0.161 4.181 4.340 0.004 0.000 0.202 642 Q C 2.358 178.283 176.000 -0.124 0.000 0.978 642 Q CA 1.836 57.621 55.803 -0.030 0.000 0.844 642 Q CB -0.366 28.354 28.738 -0.030 0.000 0.898 642 Q HN 0.268 nan 8.270 nan 0.000 0.426 643 S N 0.988 116.534 115.700 -0.255 0.000 2.383 643 S HA -0.108 4.364 4.470 0.004 0.000 0.227 643 S C 0.947 175.431 174.600 -0.193 0.000 1.026 643 S CA 1.156 59.172 58.200 -0.306 0.000 0.981 643 S CB -0.072 62.797 63.200 -0.552 0.000 0.818 643 S HN 0.329 nan 8.310 nan 0.000 0.472 644 D N 0.854 121.150 120.400 -0.174 0.000 2.340 644 D HA 0.115 4.758 4.640 0.004 0.000 0.220 644 D C 0.099 176.332 176.300 -0.112 0.000 1.039 644 D CA 0.162 54.076 54.000 -0.144 0.000 0.866 644 D CB -0.097 40.596 40.800 -0.179 0.000 0.913 644 D HN 0.328 nan 8.370 nan 0.000 0.523 645 K N -0.553 119.793 120.400 -0.090 0.000 3.071 645 K HA -0.140 4.182 4.320 0.004 0.000 0.265 645 K C -0.726 175.841 176.600 -0.056 0.000 1.060 645 K CA 0.114 56.360 56.287 -0.067 0.000 0.767 645 K CB -1.862 30.599 32.500 -0.066 0.000 1.241 645 K HN 0.044 nan 8.250 nan 0.000 0.486 646 V N 1.425 121.314 119.914 -0.040 0.000 2.398 646 V HA 0.121 4.243 4.120 0.004 0.000 0.286 646 V C 0.852 177.030 176.094 0.141 0.000 1.026 646 V CA -0.622 61.686 62.300 0.013 0.000 0.868 646 V CB 1.757 33.502 31.823 -0.129 0.000 0.982 646 V HN 0.218 nan 8.190 nan 0.000 0.443 647 T N 6.717 121.311 114.554 0.066 0.000 2.908 647 T HA 0.387 4.739 4.350 0.004 0.000 0.301 647 T C -0.225 174.549 174.700 0.124 0.000 1.019 647 T CA 0.837 62.901 62.100 -0.060 0.000 1.152 647 T CB 0.108 68.779 68.868 -0.328 0.000 0.966 647 T HN 0.569 nan 8.240 nan 0.000 0.540 648 I N 2.363 122.955 120.570 0.037 0.000 3.004 648 I HA 0.631 4.804 4.170 0.004 0.000 0.305 648 I C -1.509 174.651 176.117 0.072 0.000 1.312 648 I CA -1.012 60.353 61.300 0.108 0.000 0.992 648 I CB 2.040 40.035 38.000 -0.009 0.000 1.282 648 I HN 0.435 nan 8.210 nan 0.000 0.449 649 V N 4.736 124.753 119.914 0.173 0.000 2.656 649 V HA 0.466 4.589 4.120 0.004 0.000 0.307 649 V C -1.138 175.020 176.094 0.107 0.000 1.051 649 V CA -0.317 62.077 62.300 0.157 0.000 0.893 649 V CB 2.212 34.211 31.823 0.293 0.000 0.999 649 V HN 0.874 nan 8.190 nan 0.000 0.426 650 D N 3.882 124.324 120.400 0.070 0.000 2.358 650 D HA 0.165 4.808 4.640 0.004 0.000 0.244 650 D C 1.267 177.583 176.300 0.026 0.000 1.163 650 D CA 0.179 54.207 54.000 0.047 0.000 0.945 650 D CB 0.500 41.304 40.800 0.006 0.000 1.152 650 D HN 0.736 nan 8.370 nan 0.000 0.451 651 H N 0.196 119.213 119.070 -0.089 0.000 2.457 651 H HA -0.139 4.419 4.556 0.004 0.000 0.294 651 H C 0.984 176.205 175.328 -0.179 0.000 1.064 651 H CA 1.306 57.258 56.048 -0.161 0.000 1.330 651 H CB -0.570 29.043 29.762 -0.249 0.000 1.395 651 H HN 0.534 nan 8.280 nan 0.000 0.541 652 H N 1.161 120.040 119.070 -0.317 0.000 2.307 652 H HA 0.002 4.560 4.556 0.004 0.000 0.303 652 H C 2.393 177.704 175.328 -0.029 0.000 1.073 652 H CA 1.381 57.334 56.048 -0.158 0.000 1.338 652 H CB -0.002 29.637 29.762 -0.206 0.000 1.389 652 H HN 0.330 nan 8.280 nan 0.000 0.503 653 S N 0.856 116.613 115.700 0.095 0.000 2.359 653 S HA -0.145 4.327 4.470 0.004 0.000 0.224 653 S C 2.487 177.160 174.600 0.122 0.000 1.035 653 S CA 1.039 59.298 58.200 0.098 0.000 1.018 653 S CB -0.350 62.901 63.200 0.085 0.000 0.876 653 S HN 0.536 nan 8.310 nan 0.000 0.448 654 A N 1.610 124.503 122.820 0.122 0.000 1.902 654 A HA -0.138 4.185 4.320 0.004 0.000 0.217 654 A C 2.454 180.145 177.584 0.178 0.000 1.181 654 A CA 2.194 54.324 52.037 0.155 0.000 0.623 654 A CB -1.388 17.694 19.000 0.137 0.000 0.818 654 A HN 0.652 nan 8.150 nan 0.000 0.443 655 T N -2.221 112.421 114.554 0.146 0.000 2.857 655 T HA -0.096 4.257 4.350 0.004 0.000 0.266 655 T C 1.747 176.583 174.700 0.226 0.000 1.048 655 T CA 1.349 63.560 62.100 0.185 0.000 1.139 655 T CB -0.290 68.649 68.868 0.118 0.000 0.874 655 T HN 0.619 nan 8.240 nan 0.000 0.455 656 E N 1.227 121.530 120.200 0.172 0.000 2.077 656 E HA -0.137 4.215 4.350 0.004 0.000 0.193 656 E C 2.297 178.986 176.600 0.149 0.000 0.989 656 E CA 1.318 57.808 56.400 0.149 0.000 0.800 656 E CB -0.239 29.531 29.700 0.116 0.000 0.746 656 E HN 0.511 nan 8.360 nan 0.000 0.452 657 S N 0.045 115.843 115.700 0.163 0.000 2.382 657 S HA -0.131 4.342 4.470 0.004 0.000 0.228 657 S C 1.460 176.176 174.600 0.193 0.000 1.027 657 S CA 0.959 59.254 58.200 0.158 0.000 0.991 657 S CB -0.401 62.896 63.200 0.162 0.000 0.823 657 S HN 0.380 nan 8.310 nan 0.000 0.469 658 F N 2.469 122.492 119.950 0.121 0.000 2.134 658 F HA -0.102 4.427 4.527 0.004 0.000 0.299 658 F C 1.860 177.762 175.800 0.170 0.000 1.097 658 F CA 1.092 59.184 58.000 0.153 0.000 1.264 658 F CB -0.267 38.805 39.000 0.120 0.000 1.001 658 F HN 0.090 nan 8.300 nan 0.000 0.479 659 I N 0.654 121.277 120.570 0.088 0.000 2.226 659 I HA -0.292 3.881 4.170 0.004 0.000 0.245 659 I C 2.245 178.322 176.117 -0.068 0.000 1.100 659 I CA 1.520 62.818 61.300 -0.005 0.000 1.374 659 I CB -1.230 36.834 38.000 0.107 0.000 1.057 659 I HN 0.235 nan 8.210 nan 0.000 0.413 660 K N -0.476 119.921 120.400 -0.004 0.000 2.057 660 K HA -0.236 4.087 4.320 0.004 0.000 0.207 660 K C 2.164 178.748 176.600 -0.026 0.000 1.049 660 K CA 1.411 57.698 56.287 -0.001 0.000 0.931 660 K CB -0.353 32.170 32.500 0.038 0.000 0.714 660 K HN 0.335 nan 8.250 nan 0.000 0.440 661 H N 1.085 120.074 119.070 -0.135 0.000 2.321 661 H HA -0.072 4.486 4.556 0.004 0.000 0.300 661 H C 2.051 177.243 175.328 -0.226 0.000 1.087 661 H CA 2.027 57.979 56.048 -0.160 0.000 1.319 661 H CB -0.057 29.600 29.762 -0.175 0.000 1.379 661 H HN 0.069 nan 8.280 nan 0.000 0.501 662 M N 0.122 119.392 119.600 -0.550 0.000 2.117 662 M HA -0.167 4.316 4.480 0.004 0.000 0.262 662 M C 1.862 178.094 176.300 -0.114 0.000 1.065 662 M CA 2.118 57.152 55.300 -0.445 0.000 1.114 662 M CB -0.011 32.343 32.600 -0.410 0.000 1.361 662 M HN 0.442 nan 8.290 nan 0.000 0.408 663 E N 0.021 120.156 120.200 -0.109 0.000 2.077 663 E HA -0.225 4.128 4.350 0.004 0.000 0.193 663 E C 1.708 178.301 176.600 -0.012 0.000 0.989 663 E CA 1.425 57.801 56.400 -0.039 0.000 0.800 663 E CB -0.313 29.352 29.700 -0.060 0.000 0.746 663 E HN 0.563 nan 8.360 nan 0.000 0.452 664 N N 1.011 119.671 118.700 -0.067 0.000 2.069 664 N HA -0.196 4.547 4.740 0.004 0.000 0.191 664 N C 1.672 177.139 175.510 -0.072 0.000 1.031 664 N CA 1.262 54.280 53.050 -0.053 0.000 0.852 664 N CB 0.061 38.522 38.487 -0.043 0.000 1.018 664 N HN 0.071 nan 8.380 nan 0.000 0.423 665 E N -0.630 119.455 120.200 -0.191 0.000 2.110 665 E HA -0.190 4.162 4.350 0.004 0.000 0.193 665 E C 1.832 178.356 176.600 -0.126 0.000 0.988 665 E CA 0.894 57.164 56.400 -0.216 0.000 0.804 665 E CB -0.437 29.012 29.700 -0.418 0.000 0.745 665 E HN 0.574 nan 8.360 nan 0.000 0.458 666 Y N 1.130 121.357 120.300 -0.121 0.000 2.224 666 Y HA -0.151 4.402 4.550 0.004 0.000 0.289 666 Y C 2.576 178.455 175.900 -0.035 0.000 1.146 666 Y CA 1.471 59.539 58.100 -0.053 0.000 1.182 666 Y CB -0.003 38.433 38.460 -0.040 0.000 0.983 666 Y HN -0.011 nan 8.280 nan 0.000 0.524 667 R N -1.716 118.844 120.500 0.100 0.000 2.062 667 R HA -0.119 4.223 4.340 0.004 0.000 0.229 667 R C 1.983 178.295 176.300 0.019 0.000 1.128 667 R CA 1.645 57.775 56.100 0.051 0.000 0.960 667 R CB -0.712 29.605 30.300 0.028 0.000 0.855 667 R HN 0.303 nan 8.270 nan 0.000 0.432 668 C N -0.892 118.409 119.300 0.002 0.000 2.674 668 C HA 0.247 4.710 4.460 0.004 0.000 0.276 668 C C 2.150 177.131 174.990 -0.016 0.000 1.300 668 C CA -0.302 58.716 59.018 -0.001 0.000 1.732 668 C CB -0.308 27.440 27.740 0.013 0.000 2.076 668 C HN 0.427 nan 8.230 nan 0.000 0.548 669 R N 0.038 120.509 120.500 -0.048 0.000 2.419 669 R HA 0.254 4.596 4.340 0.004 0.000 0.235 669 R C 1.485 177.731 176.300 -0.089 0.000 0.899 669 R CA 0.895 56.952 56.100 -0.072 0.000 1.048 669 R CB 0.382 30.614 30.300 -0.112 0.000 1.182 669 R HN 0.442 nan 8.270 nan 0.000 0.544 670 G N -0.122 108.625 108.800 -0.089 0.000 2.157 670 G HA2 -0.181 3.782 3.960 0.004 0.000 0.248 670 G HA3 -0.181 3.782 3.960 0.004 0.000 0.248 670 G C 0.120 174.883 174.900 -0.229 0.000 0.979 670 G CA 0.081 45.131 45.100 -0.083 0.000 0.650 670 G HN 0.782 nan 8.290 nan 0.000 0.529 671 G N -2.422 106.107 108.800 -0.452 0.000 2.321 671 G HA2 0.541 4.503 3.960 0.004 0.000 0.298 671 G HA3 0.541 4.503 3.960 0.004 0.000 0.298 671 G C -0.964 173.585 174.900 -0.585 0.000 1.385 671 G CA 0.332 44.956 45.100 -0.793 0.000 0.856 671 G HN 1.764 nan 8.290 nan 0.000 0.584 672 C N 2.484 121.484 119.300 -0.501 0.000 3.102 672 C HA 0.639 5.102 4.460 0.004 0.000 0.363 672 C C -2.482 172.411 174.990 -0.162 0.000 1.048 672 C CA -1.212 57.664 59.018 -0.238 0.000 1.330 672 C CB 0.613 28.253 27.740 -0.167 0.000 1.771 672 C HN 0.677 nan 8.230 nan 0.000 0.526 673 P HA 0.415 nan 4.420 nan 0.000 0.268 673 P C -0.599 176.599 177.300 -0.171 0.000 1.204 673 P CA 0.590 63.316 63.100 -0.623 0.000 0.768 673 P CB 1.177 32.237 31.700 -1.067 0.000 0.842 674 A N 2.104 124.894 122.820 -0.050 0.000 2.547 674 A HA 0.429 4.751 4.320 0.004 0.000 0.297 674 A C -1.259 176.377 177.584 0.087 0.000 1.056 674 A CA -0.540 51.555 52.037 0.095 0.000 0.688 674 A CB 1.350 20.533 19.000 0.305 0.000 1.282 674 A HN 0.454 nan 8.150 nan 0.000 0.400 675 D N 1.677 122.115 120.400 0.063 0.000 2.443 675 D HA 0.172 4.814 4.640 0.004 0.000 0.221 675 D C 0.719 177.149 176.300 0.216 0.000 1.097 675 D CA -0.498 53.565 54.000 0.106 0.000 0.865 675 D CB 0.373 41.167 40.800 -0.011 0.000 1.034 675 D HN 0.582 nan 8.370 nan 0.000 0.511 676 W N 4.007 125.341 121.300 0.056 0.000 2.338 676 W HA -0.245 4.417 4.660 0.004 0.000 0.304 676 W C 1.650 178.207 176.519 0.063 0.000 1.212 676 W CA 1.122 58.493 57.345 0.044 0.000 1.264 676 W CB 0.060 29.524 29.460 0.008 0.000 1.142 676 W HN 0.296 nan 8.180 nan 0.000 0.512 677 V N -0.252 119.978 119.914 0.527 0.000 2.380 677 V HA -0.334 3.789 4.120 0.004 0.000 0.251 677 V C 1.579 177.808 176.094 0.225 0.000 1.063 677 V CA 2.206 64.753 62.300 0.412 0.000 1.055 677 V CB -0.968 31.089 31.823 0.390 0.000 0.657 677 V HN 0.319 nan 8.190 nan 0.000 0.455 678 W N -1.548 119.739 121.300 -0.022 0.000 2.630 678 W HA 0.237 4.899 4.660 0.004 0.000 0.271 678 W C 2.190 178.608 176.519 -0.168 0.000 1.244 678 W CA -0.109 57.188 57.345 -0.080 0.000 1.353 678 W CB -0.183 29.244 29.460 -0.053 0.000 1.080 678 W HN 0.081 nan 8.180 nan 0.000 0.594 679 I N -0.050 120.513 120.570 -0.012 0.000 2.353 679 I HA -0.088 4.084 4.170 0.004 0.000 0.248 679 I C 0.645 176.579 176.117 -0.305 0.000 1.119 679 I CA 0.812 61.975 61.300 -0.227 0.000 1.417 679 I CB -1.476 36.314 38.000 -0.350 0.000 1.078 679 I HN -0.415 nan 8.210 nan 0.000 0.421 680 V N 4.030 123.668 119.914 -0.460 0.000 2.529 680 V HA 0.051 4.173 4.120 0.004 0.000 0.292 680 V C -1.858 174.060 176.094 -0.293 0.000 1.028 680 V CA -0.955 61.050 62.300 -0.492 0.000 1.074 680 V CB -0.044 31.222 31.823 -0.929 0.000 0.958 680 V HN 0.129 nan 8.190 nan 0.000 0.481 681 P HA 0.141 nan 4.420 nan 0.000 0.270 681 P C -1.957 175.217 177.300 -0.210 0.000 1.223 681 P CA -1.105 61.876 63.100 -0.199 0.000 0.785 681 P CB 0.074 31.663 31.700 -0.186 0.000 0.923 682 P HA 0.076 nan 4.420 nan 0.000 0.255 682 P C -0.053 177.137 177.300 -0.183 0.000 1.248 682 P CA 0.864 63.849 63.100 -0.191 0.000 0.807 682 P CB 0.124 31.706 31.700 -0.196 0.000 1.150 683 M N -4.366 115.089 119.600 -0.241 0.000 2.619 683 M HA 0.551 5.033 4.480 0.004 0.000 0.297 683 M C -0.234 175.955 176.300 -0.185 0.000 1.229 683 M CA -0.650 54.526 55.300 -0.207 0.000 0.860 683 M CB 1.908 34.368 32.600 -0.234 0.000 1.741 683 M HN -0.375 nan 8.290 nan 0.000 0.462 684 S N 0.369 116.013 115.700 -0.092 0.000 3.581 684 S HA -0.177 4.295 4.470 0.004 0.000 0.354 684 S C 1.065 175.637 174.600 -0.047 0.000 1.059 684 S CA 0.799 58.985 58.200 -0.024 0.000 1.060 684 S CB -1.950 61.313 63.200 0.106 0.000 0.908 684 S HN 1.162 nan 8.310 nan 0.000 0.475 685 G N 2.103 110.845 108.800 -0.096 0.000 2.529 685 G HA2 -0.288 3.675 3.960 0.004 0.000 0.219 685 G HA3 -0.288 3.675 3.960 0.004 0.000 0.219 685 G C 1.434 176.217 174.900 -0.195 0.000 1.177 685 G CA 1.412 46.463 45.100 -0.081 0.000 0.773 685 G HN 1.201 nan 8.290 nan 0.000 0.573 686 S N 0.655 116.001 115.700 -0.589 0.000 2.561 686 S HA 0.044 4.516 4.470 0.004 0.000 0.225 686 S C 2.077 176.636 174.600 -0.069 0.000 0.977 686 S CA 0.844 58.541 58.200 -0.839 0.000 0.926 686 S CB -0.369 62.078 63.200 -1.256 0.000 0.769 686 S HN 0.719 nan 8.310 nan 0.000 0.533 687 I N 0.809 121.383 120.570 0.007 0.000 3.812 687 I HA 0.245 4.417 4.170 0.004 0.000 0.320 687 I C 0.493 176.742 176.117 0.220 0.000 1.276 687 I CA -0.248 61.136 61.300 0.139 0.000 1.164 687 I CB -0.586 37.492 38.000 0.130 0.000 1.009 687 I HN 0.211 nan 8.210 nan 0.000 0.431 688 T N -1.832 112.839 114.554 0.195 0.000 2.925 688 T HA 0.481 4.833 4.350 0.004 0.000 0.285 688 T C -1.699 173.171 174.700 0.282 0.000 1.021 688 T CA -1.915 60.310 62.100 0.208 0.000 1.042 688 T CB 1.753 70.688 68.868 0.111 0.000 1.037 688 T HN -0.100 nan 8.240 nan 0.000 0.481 689 P HA -0.011 nan 4.420 nan 0.000 0.225 689 P C 1.771 179.270 177.300 0.331 0.000 1.156 689 P CA 0.605 63.895 63.100 0.316 0.000 0.787 689 P CB -0.323 31.508 31.700 0.217 0.000 0.802 690 V N -3.675 116.383 119.914 0.239 0.000 2.626 690 V HA -0.182 3.940 4.120 0.004 0.000 0.252 690 V C 2.332 178.507 176.094 0.134 0.000 1.067 690 V CA 1.065 63.472 62.300 0.178 0.000 1.081 690 V CB -2.231 29.624 31.823 0.054 0.000 0.686 690 V HN -0.110 nan 8.190 nan 0.000 0.468 691 F N 1.793 121.716 119.950 -0.045 0.000 2.154 691 F HA -0.206 4.323 4.527 0.003 0.000 0.301 691 F C 2.453 178.380 175.800 0.212 0.000 1.087 691 F CA 2.350 60.330 58.000 -0.034 0.000 1.274 691 F CB -0.231 38.638 39.000 -0.217 0.000 1.009 691 F HN 0.281 nan 8.300 nan 0.000 0.485 692 H N -1.163 118.229 119.070 0.536 0.000 2.539 692 H HA 0.111 4.669 4.556 0.004 0.000 0.269 692 H C 0.280 175.852 175.328 0.407 0.000 0.980 692 H CA 0.176 56.499 56.048 0.458 0.000 1.152 692 H CB -0.105 29.908 29.762 0.418 0.000 1.407 692 H HN 0.254 nan 8.280 nan 0.000 0.564 693 Q N 2.065 122.142 119.800 0.462 0.000 2.303 693 Q HA 0.143 4.486 4.340 0.004 0.000 0.257 693 Q C -0.572 175.662 176.000 0.390 0.000 0.941 693 Q CA -0.371 55.655 55.803 0.371 0.000 0.931 693 Q CB 0.747 29.672 28.738 0.311 0.000 1.215 693 Q HN 0.239 nan 8.270 nan 0.000 0.437 694 E N 3.537 123.915 120.200 0.297 0.000 2.373 694 E HA 0.243 4.595 4.350 0.004 0.000 0.267 694 E C -0.487 176.253 176.600 0.234 0.000 1.032 694 E CA 0.286 56.821 56.400 0.226 0.000 0.889 694 E CB 0.841 30.658 29.700 0.195 0.000 0.984 694 E HN 0.594 nan 8.360 nan 0.000 0.425 695 M N 2.230 121.973 119.600 0.238 0.000 2.572 695 M HA 0.421 4.903 4.480 0.004 0.000 0.299 695 M C -1.101 175.323 176.300 0.207 0.000 1.205 695 M CA -0.702 54.757 55.300 0.266 0.000 0.876 695 M CB 1.806 34.604 32.600 0.329 0.000 1.728 695 M HN 0.238 nan 8.290 nan 0.000 0.458 696 L N 1.586 122.944 121.223 0.225 0.000 2.333 696 L HA 0.502 4.845 4.340 0.004 0.000 0.280 696 L C -0.604 176.338 176.870 0.120 0.000 1.004 696 L CA -0.434 54.535 54.840 0.215 0.000 0.820 696 L CB 1.665 43.926 42.059 0.336 0.000 1.247 696 L HN 0.704 nan 8.230 nan 0.000 0.416 697 N N 3.155 121.919 118.700 0.108 0.000 2.424 697 N HA 0.508 5.250 4.740 0.004 0.000 0.271 697 N C -1.649 173.917 175.510 0.092 0.000 0.985 697 N CA -0.408 52.643 53.050 0.002 0.000 0.921 697 N CB 1.079 39.584 38.487 0.030 0.000 1.149 697 N HN 0.479 nan 8.380 nan 0.000 0.492 698 Y N 0.173 120.494 120.300 0.034 0.000 2.655 698 Y HA 0.504 5.056 4.550 0.004 0.000 0.336 698 Y C -1.126 174.782 175.900 0.014 0.000 1.154 698 Y CA -1.387 56.729 58.100 0.026 0.000 1.055 698 Y CB 0.860 39.347 38.460 0.044 0.000 1.295 698 Y HN 0.169 nan 8.280 nan 0.000 0.465 699 R N 1.962 122.588 120.500 0.210 0.000 2.265 699 R HA 0.619 4.962 4.340 0.004 0.000 0.328 699 R C -1.333 175.049 176.300 0.138 0.000 0.969 699 R CA -0.511 55.651 56.100 0.102 0.000 0.832 699 R CB 1.047 31.386 30.300 0.065 0.000 1.139 699 R HN 0.622 nan 8.270 nan 0.000 0.457 700 L N 2.021 123.300 121.223 0.092 0.000 2.331 700 L HA 0.540 4.883 4.340 0.004 0.000 0.275 700 L C 0.510 177.402 176.870 0.036 0.000 1.022 700 L CA -0.824 54.066 54.840 0.084 0.000 0.812 700 L CB 2.076 44.183 42.059 0.081 0.000 1.257 700 L HN 0.636 nan 8.230 nan 0.000 0.435 701 T N -0.895 113.686 114.554 0.046 0.000 2.918 701 T HA 0.585 4.937 4.350 0.004 0.000 0.286 701 T C -2.614 172.130 174.700 0.075 0.000 1.026 701 T CA -2.209 59.911 62.100 0.033 0.000 1.031 701 T CB 1.583 70.474 68.868 0.038 0.000 1.046 701 T HN 0.200 nan 8.240 nan 0.000 0.479 702 P HA 0.311 nan 4.420 nan 0.000 0.268 702 P C -0.587 176.633 177.300 -0.134 0.000 1.208 702 P CA -0.217 62.849 63.100 -0.056 0.000 0.777 702 P CB 0.447 32.099 31.700 -0.081 0.000 0.875 703 S N 0.203 115.775 115.700 -0.212 0.000 2.556 703 S HA 0.633 5.105 4.470 0.004 0.000 0.271 703 S C -1.199 173.205 174.600 -0.327 0.000 1.135 703 S CA -0.845 57.229 58.200 -0.210 0.000 0.858 703 S CB 0.680 63.839 63.200 -0.068 0.000 1.114 703 S HN 0.125 nan 8.310 nan 0.000 0.468 704 F N 1.526 121.461 119.950 -0.025 0.000 2.404 704 F HA 0.566 5.096 4.527 0.004 0.000 0.345 704 F C 0.943 176.753 175.800 0.017 0.000 1.110 704 F CA -0.219 57.782 58.000 0.001 0.000 1.130 704 F CB 1.136 40.121 39.000 -0.025 0.000 1.129 704 F HN 0.490 nan 8.300 nan 0.000 0.500 705 E N 2.151 122.483 120.200 0.220 0.000 2.277 705 E HA 0.158 4.510 4.350 0.004 0.000 0.266 705 E C -1.411 175.283 176.600 0.157 0.000 0.901 705 E CA -1.014 55.473 56.400 0.145 0.000 0.782 705 E CB 2.380 32.130 29.700 0.085 0.000 1.228 705 E HN 0.526 nan 8.360 nan 0.000 0.424 706 Y N 2.089 122.407 120.300 0.031 0.000 2.397 706 Y HA 0.038 4.590 4.550 0.004 0.000 0.335 706 Y C 0.251 176.146 175.900 -0.008 0.000 1.213 706 Y CA 0.403 58.510 58.100 0.011 0.000 1.391 706 Y CB 0.646 39.105 38.460 -0.002 0.000 1.293 706 Y HN 0.341 nan 8.280 nan 0.000 0.557 707 Q N 5.839 125.254 119.800 -0.642 0.000 2.451 707 Q HA 0.596 4.939 4.340 0.004 0.000 0.281 707 Q C -2.974 172.640 176.000 -0.644 0.000 1.099 707 Q CA -2.584 52.963 55.803 -0.427 0.000 0.806 707 Q CB 2.186 30.766 28.738 -0.263 0.000 1.419 707 Q HN 0.353 nan 8.270 nan 0.000 0.427 708 P HA 0.019 nan 4.420 nan 0.000 0.269 708 P C -0.723 176.269 177.300 -0.513 0.000 1.209 708 P CA -0.029 62.890 63.100 -0.303 0.000 0.776 708 P CB 0.414 32.002 31.700 -0.188 0.000 0.876 709 D N 3.643 123.667 120.400 -0.626 0.000 2.488 709 D HA -0.018 4.625 4.640 0.004 0.000 0.238 709 D C -1.061 174.558 176.300 -1.135 0.000 1.138 709 D CA -0.851 52.489 54.000 -1.100 0.000 0.873 709 D CB 0.212 39.972 40.800 -1.734 0.000 1.183 709 D HN 0.290 nan 8.370 nan 0.000 0.458 710 P HA -0.111 nan 4.420 nan 0.000 0.223 710 P C 1.351 178.073 177.300 -0.964 0.000 1.151 710 P CA 0.901 63.362 63.100 -1.066 0.000 0.787 710 P CB -0.135 30.665 31.700 -1.500 0.000 0.788 711 W N 0.293 121.114 121.300 -0.799 0.000 2.525 711 W HA 0.059 4.721 4.660 0.004 0.000 0.259 711 W C 1.362 177.876 176.519 -0.009 0.000 1.253 711 W CA 0.343 57.534 57.345 -0.256 0.000 1.262 711 W CB -2.121 27.390 29.460 0.085 0.000 1.122 711 W HN -0.167 nan 8.180 nan 0.000 0.607 712 N N 0.512 119.077 118.700 -0.224 0.000 2.354 712 N HA -0.082 4.661 4.740 0.004 0.000 0.179 712 N C 1.610 177.104 175.510 -0.027 0.000 1.021 712 N CA 2.339 55.354 53.050 -0.058 0.000 0.887 712 N CB -0.453 37.937 38.487 -0.161 0.000 0.974 712 N HN 0.498 nan 8.380 nan 0.000 0.437 713 T N -3.673 110.819 114.554 -0.102 0.000 2.959 713 T HA 0.059 4.411 4.350 0.004 0.000 0.254 713 T C 0.613 175.287 174.700 -0.043 0.000 1.003 713 T CA -0.255 61.800 62.100 -0.076 0.000 0.950 713 T CB -0.202 68.588 68.868 -0.130 0.000 1.090 713 T HN 0.067 nan 8.240 nan 0.000 0.503 714 H N 1.653 120.640 119.070 -0.139 0.000 2.964 714 H HA 0.388 4.946 4.556 0.004 0.000 0.328 714 H C -0.488 174.763 175.328 -0.127 0.000 1.030 714 H CA -0.044 55.903 56.048 -0.167 0.000 1.445 714 H CB 0.462 30.092 29.762 -0.221 0.000 1.449 714 H HN 0.041 nan 8.280 nan 0.000 0.581 715 V N 7.407 126.839 119.914 -0.803 0.000 2.339 715 V HA -0.008 4.114 4.120 0.004 0.000 0.261 715 V C -0.294 175.374 176.094 -0.709 0.000 1.058 715 V CA -0.402 61.589 62.300 -0.515 0.000 0.897 715 V CB -0.566 31.071 31.823 -0.311 0.000 1.052 715 V HN 0.748 nan 8.190 nan 0.000 0.480 716 W N 5.390 126.579 121.300 -0.185 0.000 2.308 716 W HA 0.211 4.873 4.660 0.004 0.000 0.324 716 W C 1.388 177.898 176.519 -0.015 0.000 1.387 716 W CA -0.235 57.124 57.345 0.024 0.000 1.250 716 W CB 0.467 30.003 29.460 0.127 0.000 1.257 716 W HN 0.523 nan 8.180 nan 0.000 0.554 717 K N 2.674 123.203 120.400 0.214 0.000 2.166 717 K HA 0.301 4.623 4.320 0.004 0.000 0.201 717 K C 1.038 177.731 176.600 0.154 0.000 1.052 717 K CA 0.746 57.107 56.287 0.123 0.000 0.969 717 K CB 0.057 32.596 32.500 0.065 0.000 0.761 717 K HN 0.710 nan 8.250 nan 0.000 0.459 718 G N 0.000 108.938 108.800 0.229 0.000 5.446 718 G HA2 0.000 3.962 3.960 0.004 0.000 0.244 718 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 718 G CA 0.000 45.195 45.100 0.158 0.000 0.502 718 G HN 0.000 nan 8.290 nan 0.000 0.925