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 3nlo_1_B DATA FIRST_RESID 299 DATA SEQUENCE RFLKVKNWET DVVLTDTLHL KSTLETGCTE HICMGSIMLP XXXXXXXXXV DATA SEQUENCE ATKDQLFPLA KEFLDQYYSS IKRFGSKAHM DRLEEVNKEI ESTSTYQLKD DATA SEQUENCE TELIYGAKHA WRNASRCVGR IQWSKLQVFD ARDCTTAHGM FNYICNHVKY DATA SEQUENCE ATNKGNLRSA ITIFPQRTDG KHDFRVWNSQ LIRYAGYKQP DGSTLGDPAN DATA SEQUENCE VQFTEICIQQ GWKAPRGRFD VLPLLLQANG NDPELFQIPP ELVLEVPIRH DATA SEQUENCE PKFDWFKDLG LKWYGLPAVS NMLLEIGGLE FSACPFSGWY MGTEIGVRDY DATA SEQUENCE CDNSRYNILE EVAKKMDLDM RKTSSLWKDQ ALVEINIAVL YSFQSDKVTI DATA SEQUENCE VDHHSATESF IKHMENEYRC RGGCPADWVW IVPPMSGSIT PVFHQEMLNY DATA SEQUENCE RLTPSFEYQP DPWNTHVWKG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 299 R HA 0.000 nan 4.340 nan 0.000 0.208 299 R C 0.000 175.969 176.300 -0.551 0.000 0.893 299 R CA 0.000 55.723 56.100 -0.629 0.000 0.921 299 R CB 0.000 30.178 30.300 -0.202 0.000 0.687 300 F N 3.490 123.512 119.950 0.119 0.000 2.532 300 F HA 0.619 5.149 4.527 0.004 0.000 0.321 300 F C -0.268 175.597 175.800 0.109 0.000 1.089 300 F CA -0.967 57.121 58.000 0.147 0.000 0.926 300 F CB 1.801 40.848 39.000 0.077 0.000 1.168 300 F HN 0.041 nan 8.300 nan 0.000 0.459 301 L N 2.942 124.334 121.223 0.282 0.000 2.386 301 L HA 0.533 4.876 4.340 0.004 0.000 0.271 301 L C -0.847 176.116 176.870 0.154 0.000 0.993 301 L CA -0.892 54.015 54.840 0.112 0.000 0.819 301 L CB 2.443 44.436 42.059 -0.111 0.000 1.294 301 L HN 0.614 nan 8.230 nan 0.000 0.414 302 K N 2.618 123.079 120.400 0.102 0.000 2.164 302 K HA 0.711 5.034 4.320 0.004 0.000 0.258 302 K C -0.937 175.693 176.600 0.051 0.000 0.951 302 K CA -0.804 55.526 56.287 0.072 0.000 0.844 302 K CB 2.691 35.210 32.500 0.032 0.000 1.099 302 K HN 0.385 nan 8.250 nan 0.000 0.435 303 V N -0.989 118.928 119.914 0.006 0.000 2.604 303 V HA 0.551 4.674 4.120 0.004 0.000 0.305 303 V C -0.765 175.277 176.094 -0.087 0.000 1.043 303 V CA -0.968 61.330 62.300 -0.003 0.000 0.888 303 V CB 1.614 33.456 31.823 0.031 0.000 0.995 303 V HN 0.750 nan 8.190 nan 0.000 0.429 304 K N 3.293 123.642 120.400 -0.084 0.000 2.221 304 K HA 0.437 4.759 4.320 0.004 0.000 0.258 304 K C -0.609 175.888 176.600 -0.172 0.000 0.944 304 K CA -0.671 55.460 56.287 -0.261 0.000 0.823 304 K CB 1.480 33.627 32.500 -0.588 0.000 1.113 304 K HN 0.927 nan 8.250 nan 0.000 0.431 305 N N 3.653 122.257 118.700 -0.161 0.000 2.422 305 N HA 0.080 4.823 4.740 0.004 0.000 0.266 305 N C -0.330 175.142 175.510 -0.063 0.000 1.007 305 N CA -0.211 52.847 53.050 0.013 0.000 0.941 305 N CB 0.552 39.065 38.487 0.044 0.000 1.115 305 N HN 0.665 nan 8.380 nan 0.000 0.492 306 W N 2.083 123.467 121.300 0.140 0.000 3.139 306 W HA 0.190 4.852 4.660 0.003 0.000 0.260 306 W C 1.994 178.572 176.519 0.098 0.000 1.312 306 W CA -0.235 57.187 57.345 0.128 0.000 1.606 306 W CB 0.482 30.047 29.460 0.175 0.000 1.118 306 W HN 0.670 nan 8.180 nan 0.000 0.675 307 E N -0.439 119.893 120.200 0.221 0.000 2.127 307 E HA -0.102 4.250 4.350 0.004 0.000 0.191 307 E C 1.935 178.546 176.600 0.019 0.000 0.964 307 E CA 1.651 58.076 56.400 0.041 0.000 0.832 307 E CB 0.165 29.795 29.700 -0.117 0.000 0.790 307 E HN 0.150 nan 8.360 nan 0.000 0.465 308 T N -2.689 111.872 114.554 0.012 0.000 3.044 308 T HA 0.130 4.482 4.350 0.004 0.000 0.260 308 T C 0.180 174.850 174.700 -0.050 0.000 1.019 308 T CA 0.302 62.392 62.100 -0.017 0.000 0.921 308 T CB 0.370 69.230 68.868 -0.013 0.000 1.053 308 T HN 0.003 nan 8.240 nan 0.000 0.533 309 D N 0.306 120.654 120.400 -0.087 0.000 3.077 309 D HA -0.121 4.521 4.640 0.004 0.000 0.217 309 D C -0.179 176.021 176.300 -0.167 0.000 1.162 309 D CA 0.563 54.465 54.000 -0.163 0.000 0.943 309 D CB -1.989 38.736 40.800 -0.124 0.000 1.122 309 D HN 0.478 nan 8.370 nan 0.000 0.413 310 V N 1.022 120.856 119.914 -0.133 0.000 2.450 310 V HA 0.116 4.238 4.120 0.004 0.000 0.281 310 V C 1.067 177.058 176.094 -0.173 0.000 1.019 310 V CA -0.192 62.030 62.300 -0.131 0.000 1.062 310 V CB 1.362 33.123 31.823 -0.103 0.000 0.979 310 V HN -0.059 nan 8.190 nan 0.000 0.477 311 V N 7.335 127.151 119.914 -0.164 0.000 2.481 311 V HA 0.481 4.604 4.120 0.004 0.000 0.286 311 V C 0.110 176.109 176.094 -0.159 0.000 1.042 311 V CA -0.349 61.854 62.300 -0.162 0.000 0.928 311 V CB 1.459 33.201 31.823 -0.135 0.000 0.986 311 V HN 0.637 nan 8.190 nan 0.000 0.462 312 L N 3.347 124.449 121.223 -0.203 0.000 2.323 312 L HA 0.698 5.041 4.340 0.004 0.000 0.265 312 L C -0.198 176.647 176.870 -0.041 0.000 1.012 312 L CA -0.525 54.173 54.840 -0.236 0.000 0.820 312 L CB 2.569 44.199 42.059 -0.716 0.000 1.334 312 L HN 0.525 nan 8.230 nan 0.000 0.427 313 T N -0.310 114.337 114.554 0.155 0.000 2.833 313 T HA 0.203 4.555 4.350 0.004 0.000 0.297 313 T C -0.922 174.021 174.700 0.405 0.000 1.015 313 T CA -0.484 61.762 62.100 0.244 0.000 0.963 313 T CB 1.153 70.087 68.868 0.111 0.000 0.955 313 T HN 0.421 nan 8.240 nan 0.000 0.449 314 D N 2.642 123.307 120.400 0.442 0.000 2.274 314 D HA 0.206 4.849 4.640 0.004 0.000 0.239 314 D C 0.863 177.386 176.300 0.372 0.000 1.104 314 D CA -0.286 53.919 54.000 0.342 0.000 0.840 314 D CB 1.489 42.520 40.800 0.385 0.000 1.100 314 D HN 0.599 nan 8.370 nan 0.000 0.477 315 T N 1.133 115.788 114.554 0.169 0.000 2.971 315 T HA -0.025 4.328 4.350 0.004 0.000 0.252 315 T C 1.829 176.360 174.700 -0.281 0.000 1.022 315 T CA -0.273 61.828 62.100 0.002 0.000 0.980 315 T CB 0.176 69.111 68.868 0.111 0.000 1.044 315 T HN 0.250 nan 8.240 nan 0.000 0.501 316 L N 3.162 124.279 121.223 -0.177 0.000 2.131 316 L HA -0.087 4.255 4.340 0.004 0.000 0.210 316 L C 2.654 179.277 176.870 -0.411 0.000 1.092 316 L CA 1.855 56.572 54.840 -0.205 0.000 0.759 316 L CB -0.866 41.153 42.059 -0.068 0.000 0.903 316 L HN 0.553 nan 8.230 nan 0.000 0.435 317 H N -0.908 117.775 119.070 -0.645 0.000 2.492 317 H HA -0.200 4.359 4.556 0.004 0.000 0.296 317 H C 1.936 176.946 175.328 -0.530 0.000 1.095 317 H CA 1.763 57.107 56.048 -1.174 0.000 1.281 317 H CB -0.845 28.308 29.762 -1.016 0.000 1.374 317 H HN 0.450 nan 8.280 nan 0.000 0.545 318 L N 0.522 121.204 121.223 -0.901 0.000 2.131 318 L HA -0.086 4.257 4.340 0.004 0.000 0.210 318 L C 1.451 178.155 176.870 -0.277 0.000 1.092 318 L CA 0.998 55.533 54.840 -0.508 0.000 0.759 318 L CB -0.292 41.481 42.059 -0.475 0.000 0.903 318 L HN 0.040 nan 8.230 nan 0.000 0.435 319 K N 1.027 121.279 120.400 -0.247 0.000 3.277 319 K HA 0.147 4.469 4.320 0.004 0.000 0.280 319 K C 0.065 176.616 176.600 -0.081 0.000 1.182 319 K CA 0.133 56.340 56.287 -0.133 0.000 1.219 319 K CB 0.005 32.444 32.500 -0.103 0.000 1.373 319 K HN 0.048 nan 8.250 nan 0.000 0.392 320 S N -0.011 115.637 115.700 -0.087 0.000 2.779 320 S HA 0.244 4.716 4.470 0.004 0.000 0.293 320 S C 0.822 175.420 174.600 -0.004 0.000 1.150 320 S CA -0.556 57.628 58.200 -0.026 0.000 1.057 320 S CB 0.891 64.055 63.200 -0.061 0.000 1.021 320 S HN 0.353 nan 8.310 nan 0.000 0.485 321 T N 3.255 117.819 114.554 0.018 0.000 3.021 321 T HA 0.317 4.669 4.350 0.004 0.000 0.245 321 T C 0.845 175.560 174.700 0.025 0.000 1.028 321 T CA 0.051 62.160 62.100 0.015 0.000 1.139 321 T CB -0.519 68.357 68.868 0.014 0.000 0.884 321 T HN 0.523 nan 8.240 nan 0.000 0.457 322 L N 2.364 123.608 121.223 0.036 0.000 2.456 322 L HA 0.240 4.582 4.340 0.004 0.000 0.272 322 L C 0.618 177.516 176.870 0.046 0.000 1.189 322 L CA -0.303 54.559 54.840 0.036 0.000 0.846 322 L CB 0.242 42.322 42.059 0.034 0.000 1.111 322 L HN 0.267 nan 8.230 nan 0.000 0.475 323 E N 0.461 120.684 120.200 0.039 0.000 2.408 323 E HA 0.017 4.370 4.350 0.004 0.000 0.259 323 E C 0.666 177.296 176.600 0.051 0.000 1.110 323 E CA 0.423 56.849 56.400 0.043 0.000 0.929 323 E CB 0.757 30.478 29.700 0.035 0.000 0.971 323 E HN 0.747 nan 8.360 nan 0.000 0.438 324 T N -1.875 112.712 114.554 0.055 0.000 3.015 324 T HA 0.257 4.609 4.350 0.004 0.000 0.250 324 T C 1.350 176.080 174.700 0.051 0.000 1.057 324 T CA 0.346 62.480 62.100 0.058 0.000 1.066 324 T CB 0.381 69.290 68.868 0.069 0.000 0.959 324 T HN 0.755 nan 8.240 nan 0.000 0.488 325 G N 0.448 109.276 108.800 0.046 0.000 2.254 325 G HA2 -0.233 3.730 3.960 0.004 0.000 0.225 325 G HA3 -0.233 3.730 3.960 0.004 0.000 0.225 325 G C 0.347 175.273 174.900 0.044 0.000 1.003 325 G CA -0.216 44.911 45.100 0.044 0.000 0.622 325 G HN 0.734 nan 8.290 nan 0.000 0.507 326 C N 1.504 120.831 119.300 0.045 0.000 2.500 326 C HA 0.869 5.332 4.460 0.004 0.000 0.367 326 C C 1.112 176.127 174.990 0.043 0.000 1.283 326 C CA 0.695 59.739 59.018 0.043 0.000 2.456 326 C CB 0.978 28.742 27.740 0.039 0.000 2.457 326 C HN 1.054 nan 8.230 nan 0.000 0.632 327 T N -1.712 112.869 114.554 0.045 0.000 2.804 327 T HA 0.370 4.723 4.350 0.004 0.000 0.290 327 T C 0.310 175.021 174.700 0.018 0.000 1.099 327 T CA -0.510 61.620 62.100 0.050 0.000 1.011 327 T CB 0.934 69.858 68.868 0.092 0.000 1.291 327 T HN 0.564 nan 8.240 nan 0.000 0.523 328 E N -0.228 119.959 120.200 -0.021 0.000 2.331 328 E HA -0.085 4.268 4.350 0.004 0.000 0.199 328 E C 1.261 177.698 176.600 -0.271 0.000 1.008 328 E CA 1.306 57.608 56.400 -0.163 0.000 0.843 328 E CB -0.189 29.371 29.700 -0.233 0.000 0.761 328 E HN 0.585 nan 8.360 nan 0.000 0.507 329 H N -1.448 117.624 119.070 0.004 0.000 3.046 329 H HA 0.414 4.973 4.556 0.004 0.000 0.262 329 H C -0.016 175.313 175.328 0.003 0.000 1.044 329 H CA 0.011 56.060 56.048 0.002 0.000 1.209 329 H CB 1.239 31.003 29.762 0.003 0.000 1.507 329 H HN 0.082 nan 8.280 nan 0.000 0.507 330 I N 0.559 121.192 120.570 0.105 0.000 2.722 330 I HA 0.214 4.387 4.170 0.004 0.000 0.292 330 I C -1.257 174.884 176.117 0.040 0.000 1.267 330 I CA -0.707 60.631 61.300 0.065 0.000 1.036 330 I CB 2.310 40.349 38.000 0.066 0.000 1.281 330 I HN 0.026 nan 8.210 nan 0.000 0.423 331 C N 7.764 127.080 119.300 0.027 0.000 2.303 331 C HA 0.570 5.032 4.460 0.004 0.000 0.326 331 C C 0.692 175.701 174.990 0.031 0.000 1.285 331 C CA -0.530 58.502 59.018 0.023 0.000 1.675 331 C CB 0.618 28.363 27.740 0.007 0.000 2.289 331 C HN 0.822 nan 8.230 nan 0.000 0.512 332 M N 4.913 124.537 119.600 0.040 0.000 2.673 332 M HA 0.207 4.690 4.480 0.004 0.000 0.334 332 M C 1.743 178.082 176.300 0.064 0.000 1.211 332 M CA 0.025 55.354 55.300 0.049 0.000 0.962 332 M CB -0.045 32.584 32.600 0.048 0.000 1.343 332 M HN 0.972 nan 8.290 nan 0.000 0.511 333 G N 1.457 110.295 108.800 0.063 0.000 2.499 333 G HA2 -0.222 3.741 3.960 0.004 0.000 0.221 333 G HA3 -0.222 3.741 3.960 0.004 0.000 0.221 333 G C 1.437 176.418 174.900 0.134 0.000 1.109 333 G CA 1.549 46.702 45.100 0.088 0.000 0.749 333 G HN 0.586 nan 8.290 nan 0.000 0.568 334 S N -0.507 115.262 115.700 0.115 0.000 2.554 334 S HA 0.382 4.854 4.470 0.004 0.000 0.226 334 S C 0.600 175.282 174.600 0.138 0.000 0.980 334 S CA -0.657 57.629 58.200 0.143 0.000 0.939 334 S CB 0.121 63.379 63.200 0.097 0.000 0.832 334 S HN 0.035 nan 8.310 nan 0.000 0.486 335 I N 2.680 123.320 120.570 0.117 0.000 2.416 335 I HA 0.214 4.386 4.170 0.004 0.000 0.288 335 I C 1.660 177.857 176.117 0.132 0.000 1.051 335 I CA -0.113 61.246 61.300 0.099 0.000 1.375 335 I CB 0.667 38.707 38.000 0.066 0.000 1.407 335 I HN 0.290 nan 8.210 nan 0.000 0.516 336 M N 4.873 124.555 119.600 0.136 0.000 2.149 336 M HA -0.140 4.343 4.480 0.004 0.000 0.261 336 M C 0.364 176.680 176.300 0.028 0.000 1.064 336 M CA 1.878 57.276 55.300 0.163 0.000 1.102 336 M CB -0.076 32.602 32.600 0.131 0.000 1.369 336 M HN 0.352 nan 8.290 nan 0.000 0.408 337 L N 0.911 122.134 121.223 -0.000 0.000 2.470 337 L HA 0.394 4.737 4.340 0.004 0.000 0.256 337 L C -2.275 174.605 176.870 0.017 0.000 1.357 337 L CA -1.422 53.401 54.840 -0.029 0.000 0.902 337 L CB 0.290 42.294 42.059 -0.092 0.000 1.121 337 L HN -0.051 nan 8.230 nan 0.000 0.507 349 A N 4.261 127.081 122.820 0.000 0.000 2.388 349 A HA 0.835 5.158 4.320 0.004 0.000 0.257 349 A C 0.616 178.211 177.584 0.017 0.000 1.095 349 A CA 0.505 52.546 52.037 0.008 0.000 0.791 349 A CB 0.737 19.740 19.000 0.004 0.000 1.029 349 A HN 1.609 nan 8.150 nan 0.000 0.489 350 T N -0.221 114.348 114.554 0.024 0.000 2.945 350 T HA 0.432 4.784 4.350 0.004 0.000 0.286 350 T C 0.935 175.659 174.700 0.040 0.000 1.025 350 T CA -0.629 61.488 62.100 0.028 0.000 1.039 350 T CB 1.345 70.226 68.868 0.022 0.000 1.068 350 T HN 0.635 nan 8.240 nan 0.000 0.497 351 K N 0.589 121.013 120.400 0.041 0.000 2.044 351 K HA -0.327 3.996 4.320 0.004 0.000 0.224 351 K C 1.816 178.450 176.600 0.057 0.000 1.056 351 K CA 2.551 58.868 56.287 0.049 0.000 0.962 351 K CB -0.562 31.955 32.500 0.028 0.000 0.730 351 K HN 0.908 nan 8.250 nan 0.000 0.453 352 D N 0.077 120.501 120.400 0.040 0.000 2.204 352 D HA -0.263 4.380 4.640 0.004 0.000 0.189 352 D C 1.930 178.264 176.300 0.057 0.000 1.006 352 D CA 2.538 56.563 54.000 0.041 0.000 0.855 352 D CB -0.110 40.707 40.800 0.028 0.000 0.946 352 D HN 0.498 nan 8.370 nan 0.000 0.448 353 Q N -0.893 118.937 119.800 0.050 0.000 2.245 353 Q HA -0.043 4.300 4.340 0.004 0.000 0.201 353 Q C 2.328 178.364 176.000 0.061 0.000 0.955 353 Q CA 0.405 56.237 55.803 0.049 0.000 0.870 353 Q CB -0.213 28.545 28.738 0.034 0.000 0.945 353 Q HN 0.332 nan 8.270 nan 0.000 0.461 354 L N 0.493 121.764 121.223 0.080 0.000 2.027 354 L HA -0.068 4.275 4.340 0.004 0.000 0.206 354 L C 2.155 179.078 176.870 0.089 0.000 1.074 354 L CA 1.526 56.423 54.840 0.094 0.000 0.745 354 L CB -0.703 41.428 42.059 0.120 0.000 0.898 354 L HN 0.137 nan 8.230 nan 0.000 0.433 355 F N 0.945 120.880 119.950 -0.026 0.000 2.069 355 F HA -0.153 4.376 4.527 0.004 0.000 0.298 355 F C -0.458 175.323 175.800 -0.032 0.000 1.113 355 F CA 1.764 59.728 58.000 -0.060 0.000 1.214 355 F CB -1.727 37.234 39.000 -0.064 0.000 0.978 355 F HN 0.144 nan 8.300 nan 0.000 0.474 356 P HA -0.223 nan 4.420 nan 0.000 0.216 356 P C 1.967 179.200 177.300 -0.113 0.000 1.154 356 P CA 1.942 65.000 63.100 -0.070 0.000 0.865 356 P CB -0.159 31.555 31.700 0.022 0.000 0.789 357 L N -1.864 119.319 121.223 -0.066 0.000 2.109 357 L HA -0.064 4.279 4.340 0.004 0.000 0.207 357 L C 2.475 179.339 176.870 -0.010 0.000 1.086 357 L CA 1.242 56.074 54.840 -0.013 0.000 0.760 357 L CB -1.077 40.994 42.059 0.021 0.000 0.910 357 L HN -0.063 nan 8.230 nan 0.000 0.437 358 A N 0.386 123.124 122.820 -0.137 0.000 1.855 358 A HA -0.239 4.084 4.320 0.004 0.000 0.215 358 A C 2.377 179.846 177.584 -0.192 0.000 1.191 358 A CA 1.844 53.783 52.037 -0.163 0.000 0.613 358 A CB -0.472 18.206 19.000 -0.537 0.000 0.829 358 A HN 0.280 nan 8.150 nan 0.000 0.442 359 K N -0.234 119.862 120.400 -0.508 0.000 2.034 359 K HA -0.265 4.058 4.320 0.004 0.000 0.214 359 K C 1.992 178.537 176.600 -0.091 0.000 1.051 359 K CA 2.077 58.133 56.287 -0.385 0.000 0.931 359 K CB -0.241 31.961 32.500 -0.496 0.000 0.715 359 K HN 0.624 nan 8.250 nan 0.000 0.446 360 E N -0.581 119.598 120.200 -0.036 0.000 2.058 360 E HA -0.215 4.137 4.350 0.004 0.000 0.194 360 E C 1.861 178.526 176.600 0.108 0.000 0.997 360 E CA 1.539 57.970 56.400 0.051 0.000 0.801 360 E CB -0.223 29.513 29.700 0.059 0.000 0.746 360 E HN 0.347 nan 8.360 nan 0.000 0.450 361 F N 1.232 121.191 119.950 0.015 0.000 2.102 361 F HA -0.174 4.355 4.527 0.004 0.000 0.298 361 F C 1.854 177.708 175.800 0.090 0.000 1.105 361 F CA 1.360 59.401 58.000 0.068 0.000 1.239 361 F CB -0.254 38.799 39.000 0.087 0.000 0.991 361 F HN -0.067 nan 8.300 nan 0.000 0.474 362 L N -0.104 121.051 121.223 -0.113 0.000 2.093 362 L HA -0.187 4.156 4.340 0.004 0.000 0.208 362 L C 2.169 178.998 176.870 -0.068 0.000 1.085 362 L CA 1.205 55.977 54.840 -0.113 0.000 0.755 362 L CB -0.909 41.198 42.059 0.080 0.000 0.904 362 L HN 0.080 nan 8.230 nan 0.000 0.435 363 D N 0.066 120.486 120.400 0.034 0.000 2.106 363 D HA -0.231 4.412 4.640 0.004 0.000 0.191 363 D C 2.252 178.584 176.300 0.054 0.000 0.997 363 D CA 1.274 55.381 54.000 0.177 0.000 0.834 363 D CB -0.239 40.774 40.800 0.355 0.000 0.956 363 D HN 0.334 nan 8.370 nan 0.000 0.448 364 Q N -0.844 118.916 119.800 -0.066 0.000 2.045 364 Q HA -0.231 4.111 4.340 0.004 0.000 0.206 364 Q C 2.162 177.923 176.000 -0.399 0.000 0.991 364 Q CA 1.555 57.268 55.803 -0.150 0.000 0.851 364 Q CB -0.358 28.342 28.738 -0.063 0.000 0.911 364 Q HN 0.391 nan 8.270 nan 0.000 0.418 365 Y N 0.194 119.987 120.300 -0.845 0.000 2.053 365 Y HA -0.350 4.202 4.550 0.004 0.000 0.277 365 Y C 1.921 177.350 175.900 -0.786 0.000 1.159 365 Y CA 1.942 59.304 58.100 -1.230 0.000 1.125 365 Y CB -0.756 36.959 38.460 -1.243 0.000 0.969 365 Y HN 0.136 nan 8.280 nan 0.000 0.492 366 Y N -0.157 119.713 120.300 -0.717 0.000 2.207 366 Y HA -0.245 4.308 4.550 0.004 0.000 0.287 366 Y C 2.914 178.579 175.900 -0.392 0.000 1.156 366 Y CA 1.726 59.430 58.100 -0.660 0.000 1.182 366 Y CB -0.921 37.034 38.460 -0.842 0.000 0.979 366 Y HN 0.122 nan 8.280 nan 0.000 0.521 367 S N -0.313 115.329 115.700 -0.097 0.000 2.369 367 S HA -0.287 4.186 4.470 0.004 0.000 0.225 367 S C 2.333 176.827 174.600 -0.178 0.000 1.043 367 S CA 1.939 60.086 58.200 -0.088 0.000 1.074 367 S CB -0.759 62.376 63.200 -0.109 0.000 0.962 367 S HN 0.692 nan 8.310 nan 0.000 0.433 368 S N 2.056 117.592 115.700 -0.274 0.000 2.399 368 S HA -0.101 4.372 4.470 0.004 0.000 0.231 368 S C 1.715 176.172 174.600 -0.239 0.000 1.022 368 S CA 1.313 59.397 58.200 -0.193 0.000 0.983 368 S CB -0.893 62.232 63.200 -0.126 0.000 0.803 368 S HN 0.747 nan 8.310 nan 0.000 0.480 369 I N -2.260 118.048 120.570 -0.437 0.000 3.812 369 I HA 0.391 4.563 4.170 0.004 0.000 0.320 369 I C 0.181 176.169 176.117 -0.215 0.000 1.276 369 I CA -0.448 60.632 61.300 -0.368 0.000 1.164 369 I CB -0.567 37.079 38.000 -0.591 0.000 1.009 369 I HN -0.005 nan 8.210 nan 0.000 0.431 370 K N 1.941 122.249 120.400 -0.154 0.000 3.150 370 K HA -0.142 4.181 4.320 0.004 0.000 0.267 370 K C -0.167 176.426 176.600 -0.011 0.000 1.028 370 K CA 0.325 56.578 56.287 -0.057 0.000 0.753 370 K CB -0.902 31.572 32.500 -0.043 0.000 1.288 370 K HN 0.484 nan 8.250 nan 0.000 0.473 371 R N 0.138 120.646 120.500 0.013 0.000 2.642 371 R HA 0.127 4.469 4.340 0.004 0.000 0.435 371 R C -0.349 176.064 176.300 0.188 0.000 1.046 371 R CA -0.377 55.792 56.100 0.115 0.000 1.103 371 R CB 0.002 30.408 30.300 0.177 0.000 1.425 371 R HN 0.184 nan 8.270 nan 0.000 0.586 372 F N 1.289 121.257 119.950 0.030 0.000 2.533 372 F HA 0.295 4.825 4.527 0.004 0.000 0.378 372 F C 1.335 177.236 175.800 0.169 0.000 1.070 372 F CA 1.686 59.745 58.000 0.099 0.000 1.172 372 F CB 0.598 39.610 39.000 0.020 0.000 1.085 372 F HN 0.522 nan 8.300 nan 0.000 0.552 373 G N 2.844 111.599 108.800 -0.076 0.000 2.232 373 G HA2 -0.258 3.705 3.960 0.004 0.000 0.226 373 G HA3 -0.258 3.705 3.960 0.004 0.000 0.226 373 G C 0.239 175.077 174.900 -0.103 0.000 0.996 373 G CA -0.032 44.981 45.100 -0.145 0.000 0.626 373 G HN 1.094 nan 8.290 nan 0.000 0.509 374 S N 0.513 116.200 115.700 -0.021 0.000 2.579 374 S HA 0.459 4.932 4.470 0.004 0.000 0.275 374 S C 1.302 175.860 174.600 -0.070 0.000 1.345 374 S CA 0.750 58.942 58.200 -0.013 0.000 1.031 374 S CB 2.025 65.258 63.200 0.055 0.000 0.892 374 S HN 0.552 nan 8.310 nan 0.000 0.529 375 K N 1.834 122.205 120.400 -0.050 0.000 2.032 375 K HA -0.280 4.043 4.320 0.004 0.000 0.218 375 K C 2.340 178.900 176.600 -0.066 0.000 1.054 375 K CA 1.835 58.085 56.287 -0.061 0.000 0.941 375 K CB -1.020 31.462 32.500 -0.030 0.000 0.720 375 K HN 0.844 nan 8.250 nan 0.000 0.449 376 A N 0.508 123.322 122.820 -0.009 0.000 1.958 376 A HA -0.278 4.045 4.320 0.004 0.000 0.221 376 A C 2.070 179.586 177.584 -0.113 0.000 1.178 376 A CA 2.100 54.157 52.037 0.035 0.000 0.642 376 A CB -0.996 18.105 19.000 0.168 0.000 0.816 376 A HN 0.694 nan 8.150 nan 0.000 0.453 377 H N -1.643 117.137 119.070 -0.482 0.000 2.276 377 H HA -0.098 4.460 4.556 0.004 0.000 0.301 377 H C 2.076 177.066 175.328 -0.563 0.000 1.073 377 H CA 1.386 56.810 56.048 -1.039 0.000 1.311 377 H CB -0.087 29.088 29.762 -0.978 0.000 1.379 377 H HN 0.333 nan 8.280 nan 0.000 0.494 378 M N 1.080 120.420 119.600 -0.433 0.000 2.108 378 M HA -0.156 4.327 4.480 0.004 0.000 0.261 378 M C 1.538 177.713 176.300 -0.208 0.000 1.066 378 M CA 1.263 56.335 55.300 -0.379 0.000 1.107 378 M CB -0.844 31.587 32.600 -0.281 0.000 1.356 378 M HN 0.351 nan 8.290 nan 0.000 0.406 379 D N -0.671 119.644 120.400 -0.142 0.000 2.224 379 D HA -0.117 4.526 4.640 0.004 0.000 0.205 379 D C 2.116 178.395 176.300 -0.035 0.000 0.965 379 D CA 0.817 54.775 54.000 -0.070 0.000 0.852 379 D CB -0.233 40.544 40.800 -0.038 0.000 0.947 379 D HN 0.175 nan 8.370 nan 0.000 0.494 380 R N 0.754 121.228 120.500 -0.043 0.000 2.062 380 R HA 0.045 4.388 4.340 0.004 0.000 0.229 380 R C 2.215 178.535 176.300 0.033 0.000 1.128 380 R CA 0.780 56.898 56.100 0.030 0.000 0.960 380 R CB -0.858 29.501 30.300 0.097 0.000 0.855 380 R HN 0.128 nan 8.270 nan 0.000 0.432 381 L N 0.453 121.668 121.223 -0.013 0.000 1.997 381 L HA -0.268 4.075 4.340 0.004 0.000 0.216 381 L C 2.505 179.452 176.870 0.128 0.000 1.074 381 L CA 2.357 57.231 54.840 0.057 0.000 0.763 381 L CB -0.565 41.482 42.059 -0.021 0.000 0.890 381 L HN 0.432 nan 8.230 nan 0.000 0.434 382 E N -0.138 120.074 120.200 0.019 0.000 2.106 382 E HA -0.260 4.092 4.350 0.004 0.000 0.192 382 E C 2.089 178.684 176.600 -0.008 0.000 0.984 382 E CA 1.131 57.519 56.400 -0.020 0.000 0.806 382 E CB 0.038 29.706 29.700 -0.054 0.000 0.750 382 E HN 0.403 nan 8.360 nan 0.000 0.458 383 E N -0.154 120.056 120.200 0.017 0.000 2.072 383 E HA -0.161 4.192 4.350 0.004 0.000 0.191 383 E C 2.033 178.665 176.600 0.053 0.000 0.985 383 E CA 1.298 57.718 56.400 0.032 0.000 0.801 383 E CB 0.165 29.895 29.700 0.049 0.000 0.750 383 E HN 0.201 nan 8.360 nan 0.000 0.452 384 V N 1.901 121.857 119.914 0.071 0.000 2.307 384 V HA -0.280 3.843 4.120 0.004 0.000 0.245 384 V C 2.418 178.556 176.094 0.072 0.000 1.045 384 V CA 2.085 64.406 62.300 0.034 0.000 1.024 384 V CB -0.867 30.885 31.823 -0.118 0.000 0.651 384 V HN 0.432 nan 8.190 nan 0.000 0.449 385 N N 0.120 118.906 118.700 0.143 0.000 2.043 385 N HA -0.263 4.479 4.740 0.004 0.000 0.193 385 N C 1.989 177.409 175.510 -0.150 0.000 1.037 385 N CA 1.757 54.682 53.050 -0.208 0.000 0.851 385 N CB -0.069 37.984 38.487 -0.724 0.000 1.027 385 N HN 0.457 nan 8.380 nan 0.000 0.422 386 K N 0.696 121.038 120.400 -0.096 0.000 2.059 386 K HA -0.222 4.101 4.320 0.004 0.000 0.212 386 K C 2.046 178.638 176.600 -0.014 0.000 1.050 386 K CA 1.652 57.905 56.287 -0.058 0.000 0.927 386 K CB -0.190 32.289 32.500 -0.034 0.000 0.714 386 K HN 0.349 nan 8.250 nan 0.000 0.447 387 E N 0.752 120.968 120.200 0.027 0.000 2.106 387 E HA -0.168 4.185 4.350 0.004 0.000 0.192 387 E C 1.986 178.631 176.600 0.075 0.000 0.984 387 E CA 0.781 57.221 56.400 0.066 0.000 0.806 387 E CB 0.026 29.798 29.700 0.120 0.000 0.750 387 E HN 0.242 nan 8.360 nan 0.000 0.458 388 I N 1.671 122.283 120.570 0.071 0.000 2.113 388 I HA -0.323 3.850 4.170 0.004 0.000 0.238 388 I C 2.504 178.639 176.117 0.030 0.000 1.070 388 I CA 1.911 63.257 61.300 0.077 0.000 1.332 388 I CB -0.422 37.633 38.000 0.092 0.000 1.044 388 I HN 0.233 nan 8.210 nan 0.000 0.402 389 E N 0.049 120.238 120.200 -0.017 0.000 2.171 389 E HA -0.263 4.090 4.350 0.004 0.000 0.197 389 E C 2.119 178.713 176.600 -0.010 0.000 0.997 389 E CA 1.776 58.159 56.400 -0.030 0.000 0.810 389 E CB -0.373 29.287 29.700 -0.066 0.000 0.738 389 E HN 0.385 nan 8.360 nan 0.000 0.467 390 S N 0.016 115.716 115.700 0.000 0.000 2.404 390 S HA -0.075 4.398 4.470 0.004 0.000 0.223 390 S C 2.125 176.733 174.600 0.015 0.000 1.040 390 S CA 1.420 59.623 58.200 0.005 0.000 0.957 390 S CB -0.183 63.022 63.200 0.007 0.000 0.826 390 S HN 0.553 nan 8.310 nan 0.000 0.491 391 T N -3.316 111.255 114.554 0.029 0.000 2.985 391 T HA 0.326 4.678 4.350 0.004 0.000 0.254 391 T C 0.871 175.591 174.700 0.034 0.000 1.021 391 T CA 1.040 63.158 62.100 0.031 0.000 0.957 391 T CB 0.080 68.972 68.868 0.040 0.000 1.047 391 T HN 0.332 nan 8.240 nan 0.000 0.511 392 S N -0.555 115.171 115.700 0.044 0.000 2.765 392 S HA -0.157 4.316 4.470 0.004 0.000 0.266 392 S C 0.280 174.922 174.600 0.070 0.000 1.302 392 S CA 1.487 59.715 58.200 0.047 0.000 1.274 392 S CB -1.773 61.443 63.200 0.027 0.000 1.559 392 S HN 1.054 nan 8.310 nan 0.000 0.658 393 T N -1.101 113.510 114.554 0.095 0.000 2.590 393 T HA 0.773 5.126 4.350 0.004 0.000 0.282 393 T C -1.625 173.238 174.700 0.271 0.000 0.989 393 T CA 0.199 62.380 62.100 0.134 0.000 1.091 393 T CB 1.531 70.413 68.868 0.024 0.000 1.460 393 T HN 0.938 nan 8.240 nan 0.000 0.499 394 Y N -0.828 119.475 120.300 0.004 0.000 2.713 394 Y HA 0.752 5.304 4.550 0.004 0.000 0.335 394 Y C -1.697 174.214 175.900 0.019 0.000 1.222 394 Y CA -1.297 56.818 58.100 0.025 0.000 1.061 394 Y CB 0.939 39.434 38.460 0.058 0.000 1.314 394 Y HN 0.350 nan 8.280 nan 0.000 0.453 395 Q N 2.516 122.304 119.800 -0.019 0.000 2.307 395 Q HA 0.444 4.787 4.340 0.004 0.000 0.262 395 Q C -0.855 175.123 176.000 -0.036 0.000 0.961 395 Q CA -0.674 55.077 55.803 -0.087 0.000 0.882 395 Q CB 2.484 31.227 28.738 0.008 0.000 1.264 395 Q HN 0.767 nan 8.270 nan 0.000 0.446 396 L N 2.766 123.924 121.223 -0.108 0.000 2.416 396 L HA 0.128 4.471 4.340 0.004 0.000 0.272 396 L C 0.964 177.845 176.870 0.019 0.000 1.161 396 L CA -0.169 54.673 54.840 0.004 0.000 0.845 396 L CB 0.289 42.340 42.059 -0.014 0.000 1.119 396 L HN 0.236 nan 8.230 nan 0.000 0.464 397 K N 2.035 122.456 120.400 0.034 0.000 2.286 397 K HA -0.019 4.304 4.320 0.004 0.000 0.256 397 K C 0.580 177.157 176.600 -0.037 0.000 0.999 397 K CA -0.287 55.999 56.287 -0.001 0.000 0.908 397 K CB 0.510 33.004 32.500 -0.010 0.000 0.981 397 K HN 0.471 nan 8.250 nan 0.000 0.500 398 D N 0.672 121.052 120.400 -0.033 0.000 2.106 398 D HA -0.182 4.461 4.640 0.004 0.000 0.191 398 D C 1.780 178.053 176.300 -0.045 0.000 0.997 398 D CA 2.370 56.343 54.000 -0.046 0.000 0.834 398 D CB -0.647 40.133 40.800 -0.032 0.000 0.956 398 D HN 0.749 nan 8.370 nan 0.000 0.448 399 T N -0.808 113.722 114.554 -0.041 0.000 2.720 399 T HA -0.178 4.174 4.350 0.004 0.000 0.268 399 T C 1.825 176.467 174.700 -0.097 0.000 1.037 399 T CA 1.406 63.496 62.100 -0.017 0.000 1.144 399 T CB -0.482 68.399 68.868 0.022 0.000 0.864 399 T HN 0.224 nan 8.240 nan 0.000 0.444 400 E N 0.953 120.982 120.200 -0.285 0.000 2.051 400 E HA -0.019 4.334 4.350 0.004 0.000 0.192 400 E C 2.132 178.786 176.600 0.089 0.000 0.991 400 E CA 1.101 57.353 56.400 -0.247 0.000 0.799 400 E CB -0.357 29.258 29.700 -0.143 0.000 0.748 400 E HN 0.332 nan 8.360 nan 0.000 0.449 401 L N 1.001 122.215 121.223 -0.015 0.000 2.042 401 L HA -0.186 4.156 4.340 0.004 0.000 0.210 401 L C 2.048 178.893 176.870 -0.043 0.000 1.076 401 L CA 1.514 56.299 54.840 -0.092 0.000 0.749 401 L CB -0.170 41.777 42.059 -0.186 0.000 0.893 401 L HN 0.124 nan 8.230 nan 0.000 0.432 402 I N -1.819 118.757 120.570 0.010 0.000 2.142 402 I HA -0.349 3.823 4.170 0.004 0.000 0.240 402 I C 2.366 178.587 176.117 0.173 0.000 1.078 402 I CA 1.843 63.171 61.300 0.048 0.000 1.343 402 I CB -0.600 37.426 38.000 0.043 0.000 1.046 402 I HN 0.331 nan 8.210 nan 0.000 0.405 403 Y N 1.799 122.197 120.300 0.164 0.000 2.114 403 Y HA -0.285 4.268 4.550 0.004 0.000 0.282 403 Y C 2.415 178.526 175.900 0.352 0.000 1.165 403 Y CA 1.792 60.079 58.100 0.313 0.000 1.148 403 Y CB -0.929 37.735 38.460 0.340 0.000 0.972 403 Y HN 0.127 nan 8.280 nan 0.000 0.504 404 G N -0.118 108.910 108.800 0.380 0.000 2.491 404 G HA2 -0.353 3.610 3.960 0.004 0.000 0.218 404 G HA3 -0.353 3.610 3.960 0.004 0.000 0.218 404 G C 1.812 176.685 174.900 -0.045 0.000 1.180 404 G CA 1.440 46.629 45.100 0.148 0.000 0.774 404 G HN 0.662 nan 8.290 nan 0.000 0.562 405 A N 0.486 123.273 122.820 -0.056 0.000 1.898 405 A HA 0.024 4.347 4.320 0.004 0.000 0.216 405 A C 2.315 179.935 177.584 0.061 0.000 1.181 405 A CA 2.017 54.010 52.037 -0.073 0.000 0.620 405 A CB -0.359 18.614 19.000 -0.045 0.000 0.819 405 A HN 0.387 nan 8.150 nan 0.000 0.442 406 K N -1.455 119.024 120.400 0.131 0.000 2.097 406 K HA -0.158 4.164 4.320 0.004 0.000 0.206 406 K C 1.938 178.558 176.600 0.033 0.000 1.049 406 K CA 1.721 58.155 56.287 0.245 0.000 0.933 406 K CB -0.252 32.430 32.500 0.303 0.000 0.717 406 K HN 0.662 nan 8.250 nan 0.000 0.442 407 H N -0.311 118.656 119.070 -0.172 0.000 2.403 407 H HA 0.065 4.624 4.556 0.004 0.000 0.298 407 H C 1.887 177.074 175.328 -0.235 0.000 1.059 407 H CA 1.150 56.997 56.048 -0.336 0.000 1.363 407 H CB -0.087 29.372 29.762 -0.506 0.000 1.410 407 H HN 0.230 nan 8.280 nan 0.000 0.528 408 A N 0.833 123.550 122.820 -0.170 0.000 1.884 408 A HA -0.261 4.062 4.320 0.004 0.000 0.219 408 A C 2.105 179.683 177.584 -0.010 0.000 1.197 408 A CA 1.881 53.704 52.037 -0.358 0.000 0.637 408 A CB -1.205 17.184 19.000 -1.018 0.000 0.827 408 A HN 0.648 nan 8.150 nan 0.000 0.450 409 W N 0.675 121.971 121.300 -0.006 0.000 2.355 409 W HA -0.124 4.539 4.660 0.004 0.000 0.309 409 W C 2.396 178.876 176.519 -0.065 0.000 1.206 409 W CA 1.628 59.027 57.345 0.090 0.000 1.284 409 W CB -0.692 28.817 29.460 0.081 0.000 1.145 409 W HN 0.374 nan 8.180 nan 0.000 0.502 410 R N 0.248 120.650 120.500 -0.164 0.000 2.120 410 R HA -0.161 4.182 4.340 0.004 0.000 0.234 410 R C 1.398 177.517 176.300 -0.302 0.000 1.123 410 R CA 1.626 57.385 56.100 -0.568 0.000 0.975 410 R CB -0.464 29.033 30.300 -1.337 0.000 0.866 410 R HN 0.072 nan 8.270 nan 0.000 0.446 411 N N 0.189 118.784 118.700 -0.175 0.000 2.398 411 N HA 0.025 4.768 4.740 0.004 0.000 0.188 411 N C -0.498 174.989 175.510 -0.038 0.000 1.122 411 N CA 0.477 53.464 53.050 -0.104 0.000 0.866 411 N CB 0.722 39.158 38.487 -0.085 0.000 0.970 411 N HN 0.131 nan 8.380 nan 0.000 0.462 412 A N 0.903 123.750 122.820 0.045 0.000 2.805 412 A HA 0.197 4.519 4.320 0.004 0.000 0.301 412 A C 1.467 179.068 177.584 0.028 0.000 1.557 412 A CA -0.264 51.810 52.037 0.063 0.000 1.254 412 A CB -0.285 18.806 19.000 0.152 0.000 1.114 412 A HN 0.252 nan 8.150 nan 0.000 0.553 413 S N 2.653 118.333 115.700 -0.034 0.000 2.419 413 S HA -0.215 4.258 4.470 0.004 0.000 0.235 413 S C 1.526 176.110 174.600 -0.027 0.000 1.019 413 S CA 1.362 59.541 58.200 -0.034 0.000 0.982 413 S CB -0.298 62.844 63.200 -0.097 0.000 0.789 413 S HN 0.756 nan 8.310 nan 0.000 0.490 414 R N -0.317 120.134 120.500 -0.082 0.000 2.313 414 R HA 0.229 4.571 4.340 0.004 0.000 0.199 414 R C 0.356 176.680 176.300 0.040 0.000 0.958 414 R CA 0.176 56.238 56.100 -0.063 0.000 1.047 414 R CB -0.421 29.655 30.300 -0.372 0.000 0.955 414 R HN 0.437 nan 8.270 nan 0.000 0.481 415 C N 0.498 119.816 119.300 0.031 0.000 2.285 415 C HA 0.223 4.686 4.460 0.004 0.000 0.335 415 C C 1.890 176.865 174.990 -0.026 0.000 1.267 415 C CA -0.689 58.369 59.018 0.066 0.000 1.762 415 C CB 0.630 28.481 27.740 0.184 0.000 2.365 415 C HN 0.272 nan 8.230 nan 0.000 0.527 416 V N 6.067 125.916 119.914 -0.108 0.000 3.306 416 V HA 0.175 4.298 4.120 0.004 0.000 0.264 416 V C 1.894 178.021 176.094 0.055 0.000 1.149 416 V CA 2.188 64.318 62.300 -0.283 0.000 1.143 416 V CB -0.146 31.528 31.823 -0.248 0.000 0.767 416 V HN 1.087 nan 8.190 nan 0.000 0.476 417 G N -0.651 108.224 108.800 0.124 0.000 3.088 417 G HA2 -0.035 3.928 3.960 0.004 0.000 0.212 417 G HA3 -0.035 3.928 3.960 0.004 0.000 0.212 417 G C 1.381 176.364 174.900 0.139 0.000 1.173 417 G CA -0.209 44.988 45.100 0.160 0.000 0.779 417 G HN 0.456 nan 8.290 nan 0.000 0.540 418 R N -0.252 120.298 120.500 0.083 0.000 2.285 418 R HA 0.126 4.468 4.340 0.004 0.000 0.213 418 R C 2.093 177.952 176.300 -0.736 0.000 1.068 418 R CA 0.114 56.023 56.100 -0.318 0.000 1.004 418 R CB -0.240 29.982 30.300 -0.130 0.000 0.873 418 R HN 0.431 nan 8.270 nan 0.000 0.467 419 I N 1.183 121.392 120.570 -0.601 0.000 2.502 419 I HA -0.303 3.870 4.170 0.004 0.000 0.258 419 I C 1.239 177.149 176.117 -0.345 0.000 1.172 419 I CA 1.458 62.477 61.300 -0.469 0.000 1.430 419 I CB 0.150 38.100 38.000 -0.084 0.000 1.086 419 I HN 0.222 nan 8.210 nan 0.000 0.440 420 Q N 0.275 119.844 119.800 -0.385 0.000 2.280 420 Q HA -0.065 4.278 4.340 0.004 0.000 0.201 420 Q C 1.495 176.996 176.000 -0.832 0.000 0.890 420 Q CA 0.196 55.769 55.803 -0.384 0.000 0.947 420 Q CB -0.106 28.582 28.738 -0.084 0.000 1.081 420 Q HN 0.792 nan 8.270 nan 0.000 0.502 421 W N 1.191 121.772 121.300 -1.197 0.000 2.342 421 W HA -0.200 4.463 4.660 0.004 0.000 0.297 421 W C 1.324 177.473 176.519 -0.615 0.000 1.213 421 W CA 1.522 57.956 57.345 -1.518 0.000 1.251 421 W CB -1.163 27.578 29.460 -1.199 0.000 1.136 421 W HN 0.132 nan 8.180 nan 0.000 0.526 422 S N 0.668 115.447 115.700 -1.535 0.000 2.453 422 S HA -0.004 4.468 4.470 0.004 0.000 0.231 422 S C 0.739 175.041 174.600 -0.496 0.000 1.005 422 S CA 0.481 57.952 58.200 -1.216 0.000 0.949 422 S CB -0.394 61.974 63.200 -1.386 0.000 0.774 422 S HN 0.194 nan 8.310 nan 0.000 0.510 423 K N 1.323 121.513 120.400 -0.351 0.000 2.266 423 K HA 0.568 4.890 4.320 0.004 0.000 0.274 423 K C -1.331 175.321 176.600 0.087 0.000 1.090 423 K CA -0.370 55.859 56.287 -0.097 0.000 0.925 423 K CB 1.042 33.519 32.500 -0.039 0.000 1.225 423 K HN 0.285 nan 8.250 nan 0.000 0.458 424 L N 2.056 123.338 121.223 0.100 0.000 2.588 424 L HA 0.264 4.607 4.340 0.004 0.000 0.263 424 L C -1.640 175.232 176.870 0.003 0.000 0.935 424 L CA -0.502 54.450 54.840 0.188 0.000 0.891 424 L CB 2.001 44.288 42.059 0.381 0.000 1.318 424 L HN 0.346 nan 8.230 nan 0.000 0.409 425 Q N 2.924 122.676 119.800 -0.079 0.000 2.294 425 Q HA 0.574 4.916 4.340 0.004 0.000 0.257 425 Q C -1.437 174.241 176.000 -0.537 0.000 0.955 425 Q CA -0.090 55.498 55.803 -0.358 0.000 0.936 425 Q CB 1.342 29.801 28.738 -0.466 0.000 1.188 425 Q HN 0.563 nan 8.270 nan 0.000 0.420 426 V N 6.164 125.758 119.914 -0.533 0.000 2.350 426 V HA 0.394 4.517 4.120 0.004 0.000 0.276 426 V C -0.688 175.055 176.094 -0.585 0.000 1.028 426 V CA -0.517 61.525 62.300 -0.431 0.000 0.860 426 V CB 0.287 31.975 31.823 -0.225 0.000 0.990 426 V HN 0.619 nan 8.190 nan 0.000 0.453 427 F N 2.694 122.510 119.950 -0.224 0.000 2.404 427 F HA 0.383 4.913 4.527 0.004 0.000 0.354 427 F C 0.492 176.111 175.800 -0.301 0.000 1.122 427 F CA -0.929 56.934 58.000 -0.229 0.000 1.080 427 F CB 1.086 39.963 39.000 -0.205 0.000 1.131 427 F HN 0.406 nan 8.300 nan 0.000 0.471 428 D N 3.254 123.594 120.400 -0.099 0.000 2.365 428 D HA 0.351 4.994 4.640 0.004 0.000 0.237 428 D C 0.039 176.137 176.300 -0.336 0.000 1.190 428 D CA 0.052 53.916 54.000 -0.226 0.000 0.867 428 D CB 1.223 41.939 40.800 -0.141 0.000 1.050 428 D HN 0.624 nan 8.370 nan 0.000 0.491 429 A N 4.702 127.125 122.820 -0.662 0.000 2.842 429 A HA 0.169 4.492 4.320 0.004 0.000 0.298 429 A C 1.578 178.828 177.584 -0.556 0.000 1.293 429 A CA -0.404 50.986 52.037 -1.077 0.000 0.959 429 A CB -0.045 17.742 19.000 -2.022 0.000 1.119 429 A HN 0.548 nan 8.150 nan 0.000 0.564 430 R N 0.470 120.780 120.500 -0.316 0.000 2.235 430 R HA -0.083 4.260 4.340 0.004 0.000 0.213 430 R C 0.824 177.066 176.300 -0.096 0.000 1.059 430 R CA 1.183 57.174 56.100 -0.183 0.000 0.997 430 R CB 0.018 30.254 30.300 -0.107 0.000 0.884 430 R HN 0.674 nan 8.270 nan 0.000 0.462 431 D N -0.258 120.121 120.400 -0.035 0.000 2.363 431 D HA -0.089 4.553 4.640 0.004 0.000 0.220 431 D C 0.515 176.899 176.300 0.140 0.000 0.994 431 D CA -0.014 54.025 54.000 0.065 0.000 0.890 431 D CB -0.596 40.268 40.800 0.108 0.000 0.906 431 D HN 0.020 nan 8.370 nan 0.000 0.530 432 C N 1.377 120.761 119.300 0.141 0.000 2.662 432 C HA 0.393 4.856 4.460 0.004 0.000 0.420 432 C C 1.852 177.057 174.990 0.359 0.000 1.314 432 C CA 0.775 59.986 59.018 0.322 0.000 1.963 432 C CB -0.038 27.963 27.740 0.433 0.000 2.686 432 C HN 0.564 nan 8.230 nan 0.000 0.609 433 T N 0.239 115.030 114.554 0.395 0.000 2.986 433 T HA 0.274 4.627 4.350 0.004 0.000 0.264 433 T C 0.271 175.143 174.700 0.287 0.000 0.964 433 T CA 0.588 62.925 62.100 0.395 0.000 0.895 433 T CB -0.118 68.896 68.868 0.244 0.000 1.163 433 T HN 0.926 nan 8.240 nan 0.000 0.517 434 T N -1.856 112.857 114.554 0.264 0.000 2.864 434 T HA 0.791 5.144 4.350 0.004 0.000 0.299 434 T C 1.396 176.180 174.700 0.139 0.000 1.166 434 T CA -0.208 61.987 62.100 0.157 0.000 1.007 434 T CB 1.455 70.435 68.868 0.187 0.000 1.219 434 T HN 0.079 nan 8.240 nan 0.000 0.506 435 A N 0.372 123.238 122.820 0.077 0.000 1.908 435 A HA -0.108 4.214 4.320 0.004 0.000 0.218 435 A C 1.974 179.491 177.584 -0.111 0.000 1.181 435 A CA 2.158 54.199 52.037 0.007 0.000 0.627 435 A CB -1.538 17.544 19.000 0.136 0.000 0.818 435 A HN 1.019 nan 8.150 nan 0.000 0.445 436 H N -1.053 118.051 119.070 0.056 0.000 2.387 436 H HA 0.003 4.562 4.556 0.004 0.000 0.299 436 H C 2.365 177.712 175.328 0.032 0.000 1.090 436 H CA 1.483 57.542 56.048 0.019 0.000 1.332 436 H CB -0.218 29.635 29.762 0.152 0.000 1.386 436 H HN 0.500 nan 8.280 nan 0.000 0.516 437 G N -0.133 108.800 108.800 0.222 0.000 2.432 437 G HA2 -0.233 3.729 3.960 0.004 0.000 0.219 437 G HA3 -0.233 3.729 3.960 0.004 0.000 0.219 437 G C 1.527 176.614 174.900 0.312 0.000 1.135 437 G CA 0.886 46.130 45.100 0.239 0.000 0.767 437 G HN 0.295 nan 8.290 nan 0.000 0.550 438 M N -0.569 119.132 119.600 0.168 0.000 2.123 438 M HA 0.113 4.596 4.480 0.004 0.000 0.263 438 M C 2.295 178.621 176.300 0.044 0.000 1.069 438 M CA 1.056 56.395 55.300 0.065 0.000 1.133 438 M CB -0.469 31.941 32.600 -0.317 0.000 1.356 438 M HN 0.237 nan 8.290 nan 0.000 0.415 439 F N 1.495 121.219 119.950 -0.377 0.000 2.120 439 F HA -0.333 4.197 4.527 0.004 0.000 0.300 439 F C 2.089 177.784 175.800 -0.175 0.000 1.095 439 F CA 2.079 59.804 58.000 -0.459 0.000 1.249 439 F CB -0.194 38.201 39.000 -1.008 0.000 0.995 439 F HN 0.188 nan 8.300 nan 0.000 0.480 440 N N -0.738 117.839 118.700 -0.205 0.000 2.080 440 N HA -0.231 4.511 4.740 0.004 0.000 0.189 440 N C 1.805 177.163 175.510 -0.254 0.000 1.036 440 N CA 1.877 54.753 53.050 -0.290 0.000 0.846 440 N CB -0.667 37.704 38.487 -0.193 0.000 1.015 440 N HN 0.416 nan 8.380 nan 0.000 0.423 441 Y N 0.478 120.752 120.300 -0.043 0.000 2.139 441 Y HA -0.201 4.352 4.550 0.004 0.000 0.282 441 Y C 2.132 177.994 175.900 -0.063 0.000 1.179 441 Y CA 1.358 59.445 58.100 -0.023 0.000 1.161 441 Y CB -0.159 38.404 38.460 0.172 0.000 0.970 441 Y HN 0.178 nan 8.280 nan 0.000 0.511 442 I N -1.914 118.737 120.570 0.134 0.000 2.333 442 I HA -0.293 3.880 4.170 0.004 0.000 0.246 442 I C 2.328 178.390 176.117 -0.092 0.000 1.106 442 I CA 0.571 61.896 61.300 0.042 0.000 1.411 442 I CB -0.425 37.587 38.000 0.021 0.000 1.082 442 I HN 0.306 nan 8.210 nan 0.000 0.420 443 C N 1.093 120.233 119.300 -0.267 0.000 2.413 443 C HA -0.171 4.292 4.460 0.004 0.000 0.276 443 C C 2.565 177.453 174.990 -0.169 0.000 1.248 443 C CA 1.090 59.929 59.018 -0.298 0.000 1.742 443 C CB -1.353 26.068 27.740 -0.532 0.000 2.017 443 C HN 0.554 nan 8.230 nan 0.000 0.481 444 N N -0.640 117.949 118.700 -0.186 0.000 2.331 444 N HA -0.093 4.649 4.740 0.004 0.000 0.180 444 N C 1.406 176.811 175.510 -0.174 0.000 1.019 444 N CA 1.008 53.945 53.050 -0.189 0.000 0.881 444 N CB -0.716 37.598 38.487 -0.288 0.000 0.972 444 N HN 0.769 nan 8.380 nan 0.000 0.435 445 H N 0.149 119.070 119.070 -0.250 0.000 2.326 445 H HA 0.050 4.608 4.556 0.004 0.000 0.301 445 H C 1.760 177.094 175.328 0.011 0.000 1.081 445 H CA 1.118 57.067 56.048 -0.165 0.000 1.334 445 H CB 0.215 29.931 29.762 -0.077 0.000 1.385 445 H HN -0.129 nan 8.280 nan 0.000 0.504 446 V N 1.000 121.041 119.914 0.211 0.000 2.407 446 V HA -0.226 3.897 4.120 0.004 0.000 0.248 446 V C 2.436 178.605 176.094 0.126 0.000 1.055 446 V CA 2.163 64.554 62.300 0.152 0.000 1.049 446 V CB -0.436 31.400 31.823 0.021 0.000 0.662 446 V HN 0.412 nan 8.190 nan 0.000 0.455 447 K N -0.879 119.568 120.400 0.079 0.000 2.076 447 K HA -0.183 4.139 4.320 0.004 0.000 0.204 447 K C 2.262 178.919 176.600 0.096 0.000 1.051 447 K CA 1.454 57.775 56.287 0.058 0.000 0.949 447 K CB -0.272 32.237 32.500 0.015 0.000 0.726 447 K HN 0.526 nan 8.250 nan 0.000 0.443 448 Y N 0.597 120.902 120.300 0.008 0.000 2.181 448 Y HA -0.174 4.379 4.550 0.004 0.000 0.288 448 Y C 1.875 177.830 175.900 0.091 0.000 1.146 448 Y CA 1.686 59.819 58.100 0.054 0.000 1.164 448 Y CB -0.125 38.389 38.460 0.090 0.000 0.982 448 Y HN 0.145 nan 8.280 nan 0.000 0.515 449 A N -0.792 122.202 122.820 0.291 0.000 1.930 449 A HA -0.082 4.241 4.320 0.004 0.000 0.215 449 A C 2.168 179.835 177.584 0.137 0.000 1.176 449 A CA 1.821 54.008 52.037 0.250 0.000 0.632 449 A CB -1.171 18.029 19.000 0.335 0.000 0.819 449 A HN 0.478 nan 8.150 nan 0.000 0.445 450 T N 0.107 114.733 114.554 0.119 0.000 2.708 450 T HA -0.134 4.218 4.350 0.004 0.000 0.266 450 T C 1.118 175.835 174.700 0.029 0.000 1.037 450 T CA 1.430 63.584 62.100 0.089 0.000 1.146 450 T CB -0.423 68.492 68.868 0.079 0.000 0.865 450 T HN 0.637 nan 8.240 nan 0.000 0.435 451 N N 1.210 119.895 118.700 -0.024 0.000 2.716 451 N HA -0.236 4.506 4.740 0.004 0.000 0.250 451 N C -0.320 175.165 175.510 -0.041 0.000 1.033 451 N CA 0.851 53.856 53.050 -0.075 0.000 0.727 451 N CB -1.541 36.860 38.487 -0.144 0.000 0.950 451 N HN 0.630 nan 8.380 nan 0.000 0.541 452 K N -2.682 117.707 120.400 -0.019 0.000 3.088 452 K HA -0.217 4.105 4.320 0.004 0.000 0.273 452 K C 1.006 177.595 176.600 -0.018 0.000 1.111 452 K CA 1.004 57.281 56.287 -0.017 0.000 0.803 452 K CB -1.808 30.678 32.500 -0.024 0.000 1.226 452 K HN 0.956 nan 8.250 nan 0.000 0.485 453 G N 0.609 109.409 108.800 -0.001 0.000 2.213 453 G HA2 -0.327 3.636 3.960 0.004 0.000 0.226 453 G HA3 -0.327 3.636 3.960 0.004 0.000 0.226 453 G C -0.126 174.772 174.900 -0.004 0.000 0.992 453 G CA 0.154 45.256 45.100 0.003 0.000 0.632 453 G HN 0.489 nan 8.290 nan 0.000 0.511 454 N N 1.092 119.776 118.700 -0.026 0.000 3.229 454 N HA 0.428 5.170 4.740 0.004 0.000 0.275 454 N C 0.295 175.785 175.510 -0.034 0.000 1.225 454 N CA -0.708 52.307 53.050 -0.058 0.000 1.119 454 N CB -0.101 38.344 38.487 -0.070 0.000 1.392 454 N HN 0.142 nan 8.380 nan 0.000 0.520 455 L N 2.095 123.334 121.223 0.026 0.000 2.529 455 L HA 0.041 4.384 4.340 0.004 0.000 0.287 455 L C 0.681 177.698 176.870 0.244 0.000 1.241 455 L CA 1.038 55.979 54.840 0.168 0.000 0.857 455 L CB 0.219 42.483 42.059 0.342 0.000 1.113 455 L HN 0.376 nan 8.230 nan 0.000 0.504 456 R N 1.079 121.742 120.500 0.271 0.000 2.686 456 R HA 0.464 4.807 4.340 0.004 0.000 0.283 456 R C -0.645 175.861 176.300 0.343 0.000 0.978 456 R CA -0.806 55.489 56.100 0.325 0.000 0.897 456 R CB 1.637 32.016 30.300 0.132 0.000 1.192 456 R HN 0.560 nan 8.270 nan 0.000 0.457 457 S N 1.297 117.187 115.700 0.317 0.000 2.546 457 S HA 0.351 4.823 4.470 0.004 0.000 0.290 457 S C -0.195 174.481 174.600 0.126 0.000 1.290 457 S CA -0.143 58.138 58.200 0.135 0.000 1.069 457 S CB 0.934 64.236 63.200 0.169 0.000 0.846 457 S HN 0.680 nan 8.310 nan 0.000 0.495 458 A N 2.839 125.686 122.820 0.044 0.000 2.606 458 A HA 0.840 5.163 4.320 0.004 0.000 0.293 458 A C -1.154 176.452 177.584 0.037 0.000 1.082 458 A CA -0.687 51.306 52.037 -0.073 0.000 0.685 458 A CB 1.270 20.121 19.000 -0.249 0.000 1.284 458 A HN 0.802 nan 8.150 nan 0.000 0.408 459 I N 0.419 121.014 120.570 0.042 0.000 2.722 459 I HA 0.624 4.797 4.170 0.004 0.000 0.295 459 I C -1.152 175.089 176.117 0.207 0.000 1.161 459 I CA -0.153 61.292 61.300 0.241 0.000 1.032 459 I CB 2.430 40.521 38.000 0.151 0.000 1.244 459 I HN 0.610 nan 8.210 nan 0.000 0.421 460 T N 7.777 122.486 114.554 0.258 0.000 2.792 460 T HA 0.586 4.939 4.350 0.004 0.000 0.280 460 T C -0.471 174.044 174.700 -0.307 0.000 0.990 460 T CA -0.222 61.877 62.100 -0.002 0.000 0.960 460 T CB 0.974 69.852 68.868 0.016 0.000 0.939 460 T HN 0.300 nan 8.240 nan 0.000 0.439 461 I N 3.898 124.169 120.570 -0.499 0.000 2.382 461 I HA 0.438 4.611 4.170 0.004 0.000 0.286 461 I C -0.549 175.166 176.117 -0.669 0.000 1.002 461 I CA -0.693 60.309 61.300 -0.497 0.000 1.135 461 I CB 0.888 38.578 38.000 -0.516 0.000 1.288 461 I HN 0.468 nan 8.210 nan 0.000 0.448 462 F N 6.437 126.284 119.950 -0.171 0.000 2.368 462 F HA 0.480 5.009 4.527 0.004 0.000 0.315 462 F C -1.885 173.783 175.800 -0.220 0.000 1.145 462 F CA -2.392 55.441 58.000 -0.279 0.000 1.095 462 F CB -0.109 38.757 39.000 -0.224 0.000 1.286 462 F HN 0.215 nan 8.300 nan 0.000 0.530 463 P HA -0.026 nan 4.420 nan 0.000 0.265 463 P C -0.912 176.356 177.300 -0.052 0.000 1.187 463 P CA -0.113 62.844 63.100 -0.238 0.000 0.766 463 P CB 0.224 31.605 31.700 -0.533 0.000 0.820 464 Q N 2.811 122.550 119.800 -0.100 0.000 2.443 464 Q HA 0.147 4.489 4.340 0.004 0.000 0.232 464 Q C 0.188 176.085 176.000 -0.172 0.000 1.026 464 Q CA -0.582 54.966 55.803 -0.425 0.000 0.924 464 Q CB 0.683 28.899 28.738 -0.871 0.000 1.256 464 Q HN 0.325 nan 8.270 nan 0.000 0.519 465 R N 0.325 120.724 120.500 -0.169 0.000 2.679 465 R HA 0.015 4.357 4.340 0.004 0.000 0.268 465 R C 0.155 176.421 176.300 -0.058 0.000 1.044 465 R CA 1.024 57.097 56.100 -0.046 0.000 1.105 465 R CB 0.530 30.797 30.300 -0.055 0.000 0.989 465 R HN 0.961 nan 8.270 nan 0.000 0.447 466 T N -0.622 113.939 114.554 0.010 0.000 3.166 466 T HA 0.020 4.373 4.350 0.004 0.000 0.182 466 T C 0.793 175.499 174.700 0.009 0.000 0.810 466 T CA 0.161 62.257 62.100 -0.007 0.000 1.441 466 T CB -0.390 68.470 68.868 -0.014 0.000 2.201 466 T HN 0.705 nan 8.240 nan 0.000 0.414 467 D N 1.033 121.457 120.400 0.040 0.000 2.319 467 D HA 0.280 4.922 4.640 0.004 0.000 0.230 467 D C 1.549 177.891 176.300 0.071 0.000 1.094 467 D CA 0.507 54.540 54.000 0.054 0.000 0.856 467 D CB -0.714 40.127 40.800 0.069 0.000 0.915 467 D HN 1.006 nan 8.370 nan 0.000 0.517 468 G N 0.640 109.484 108.800 0.073 0.000 2.168 468 G HA2 -0.398 3.565 3.960 0.004 0.000 0.263 468 G HA3 -0.398 3.565 3.960 0.004 0.000 0.263 468 G C 0.998 175.939 174.900 0.068 0.000 0.977 468 G CA 0.589 45.724 45.100 0.058 0.000 0.659 468 G HN 0.482 nan 8.290 nan 0.000 0.533 469 K N -0.928 119.546 120.400 0.123 0.000 2.358 469 K HA 0.254 4.577 4.320 0.004 0.000 0.200 469 K C 0.605 177.160 176.600 -0.075 0.000 1.030 469 K CA 0.142 56.464 56.287 0.059 0.000 1.097 469 K CB 0.382 32.941 32.500 0.099 0.000 0.862 469 K HN 0.504 nan 8.250 nan 0.000 0.534 470 H N 0.017 119.108 119.070 0.036 0.000 2.651 470 H HA 0.182 4.740 4.556 0.004 0.000 0.241 470 H C -1.284 174.087 175.328 0.072 0.000 1.225 470 H CA -0.780 55.290 56.048 0.036 0.000 0.942 470 H CB 0.289 30.087 29.762 0.061 0.000 1.996 470 H HN -0.022 nan 8.280 nan 0.000 0.600 471 D N 0.402 120.876 120.400 0.123 0.000 2.389 471 D HA 0.046 4.689 4.640 0.004 0.000 0.247 471 D C -0.092 176.282 176.300 0.124 0.000 1.128 471 D CA 0.255 54.352 54.000 0.162 0.000 0.884 471 D CB 0.494 41.350 40.800 0.093 0.000 1.194 471 D HN 0.109 nan 8.370 nan 0.000 0.441 472 F N 2.433 122.415 119.950 0.053 0.000 2.410 472 F HA 0.398 4.927 4.527 0.004 0.000 0.348 472 F C 0.988 176.806 175.800 0.031 0.000 1.106 472 F CA -0.194 57.820 58.000 0.023 0.000 1.163 472 F CB 0.707 39.726 39.000 0.030 0.000 1.129 472 F HN -0.129 nan 8.300 nan 0.000 0.516 473 R N 1.747 122.342 120.500 0.158 0.000 2.604 473 R HA 0.446 4.788 4.340 0.004 0.000 0.281 473 R C -1.668 174.741 176.300 0.182 0.000 1.020 473 R CA -0.945 55.248 56.100 0.155 0.000 0.899 473 R CB 2.051 32.416 30.300 0.107 0.000 1.205 473 R HN 0.355 nan 8.270 nan 0.000 0.450 474 V N 3.755 123.757 119.914 0.146 0.000 2.389 474 V HA 0.086 4.208 4.120 0.004 0.000 0.264 474 V C 0.612 176.870 176.094 0.273 0.000 1.049 474 V CA -0.327 62.068 62.300 0.159 0.000 0.932 474 V CB 0.722 32.584 31.823 0.066 0.000 1.011 474 V HN 0.719 nan 8.190 nan 0.000 0.475 475 W N 2.455 123.817 121.300 0.104 0.000 2.402 475 W HA -0.036 4.627 4.660 0.004 0.000 0.286 475 W C 1.137 177.741 176.519 0.142 0.000 1.221 475 W CA -0.164 57.341 57.345 0.267 0.000 1.257 475 W CB -0.783 28.963 29.460 0.476 0.000 1.120 475 W HN 0.510 nan 8.180 nan 0.000 0.551 476 N N 0.084 118.829 118.700 0.075 0.000 2.395 476 N HA -0.021 4.722 4.740 0.004 0.000 0.246 476 N C 1.401 176.729 175.510 -0.304 0.000 1.246 476 N CA 0.974 53.706 53.050 -0.531 0.000 0.879 476 N CB 0.669 38.954 38.487 -0.337 0.000 1.098 476 N HN -0.068 nan 8.380 nan 0.000 0.444 477 S N 0.841 116.326 115.700 -0.358 0.000 2.414 477 S HA -0.018 4.454 4.470 0.004 0.000 0.227 477 S C 0.227 174.713 174.600 -0.190 0.000 1.022 477 S CA 0.563 58.657 58.200 -0.177 0.000 0.958 477 S CB 0.040 63.191 63.200 -0.081 0.000 0.797 477 S HN 0.660 nan 8.310 nan 0.000 0.493 478 Q N -0.483 119.177 119.800 -0.233 0.000 2.451 478 Q HA 0.556 4.899 4.340 0.004 0.000 0.281 478 Q C 0.191 176.025 176.000 -0.276 0.000 1.099 478 Q CA -0.597 55.062 55.803 -0.242 0.000 0.806 478 Q CB 1.895 30.527 28.738 -0.177 0.000 1.419 478 Q HN 0.087 nan 8.270 nan 0.000 0.427 479 L N 0.318 121.374 121.223 -0.277 0.000 2.201 479 L HA 0.073 4.416 4.340 0.004 0.000 0.212 479 L C 0.394 177.087 176.870 -0.295 0.000 1.105 479 L CA 1.141 55.835 54.840 -0.244 0.000 0.775 479 L CB -0.109 41.810 42.059 -0.234 0.000 0.913 479 L HN 0.477 nan 8.230 nan 0.000 0.440 480 I N -0.283 120.022 120.570 -0.442 0.000 2.447 480 I HA 0.420 4.593 4.170 0.004 0.000 0.287 480 I C -0.311 175.213 176.117 -0.988 0.000 1.023 480 I CA -0.359 60.528 61.300 -0.689 0.000 1.083 480 I CB 1.823 39.331 38.000 -0.821 0.000 1.245 480 I HN 0.003 nan 8.210 nan 0.000 0.434 481 R N 4.177 124.226 120.500 -0.753 0.000 2.663 481 R HA 0.425 4.767 4.340 0.004 0.000 0.267 481 R C -1.754 174.315 176.300 -0.385 0.000 1.038 481 R CA -1.023 54.751 56.100 -0.543 0.000 0.886 481 R CB 2.476 32.637 30.300 -0.232 0.000 1.249 481 R HN 0.426 nan 8.270 nan 0.000 0.463 482 Y N 0.722 121.044 120.300 0.036 0.000 2.319 482 Y HA 0.336 4.888 4.550 0.004 0.000 0.328 482 Y C 1.078 177.038 175.900 0.100 0.000 1.133 482 Y CA -0.373 57.807 58.100 0.134 0.000 1.265 482 Y CB 1.106 39.743 38.460 0.294 0.000 1.218 482 Y HN 0.629 nan 8.280 nan 0.000 0.508 483 A N 2.178 125.149 122.820 0.252 0.000 2.547 483 A HA 0.428 4.750 4.320 0.004 0.000 0.233 483 A C 0.617 178.119 177.584 -0.136 0.000 1.067 483 A CA 0.509 52.547 52.037 0.000 0.000 0.763 483 A CB -0.358 18.633 19.000 -0.015 0.000 1.007 483 A HN 0.911 nan 8.150 nan 0.000 0.506 484 G N -0.295 108.301 108.800 -0.339 0.000 2.566 484 G HA2 0.586 4.548 3.960 0.004 0.000 0.311 484 G HA3 0.586 4.548 3.960 0.004 0.000 0.311 484 G C -1.409 173.234 174.900 -0.428 0.000 1.322 484 G CA -0.348 44.592 45.100 -0.268 0.000 0.969 484 G HN 0.563 nan 8.290 nan 0.000 0.490 485 Y N 0.795 121.111 120.300 0.027 0.000 2.329 485 Y HA 0.457 5.010 4.550 0.004 0.000 0.328 485 Y C 0.316 176.215 175.900 -0.001 0.000 0.992 485 Y CA -1.055 57.057 58.100 0.020 0.000 1.151 485 Y CB 2.603 41.072 38.460 0.015 0.000 1.150 485 Y HN 0.451 nan 8.280 nan 0.000 0.450 486 K N 3.504 123.980 120.400 0.126 0.000 2.297 486 K HA 0.236 4.559 4.320 0.004 0.000 0.286 486 K C -0.301 176.341 176.600 0.071 0.000 1.053 486 K CA -0.204 56.126 56.287 0.072 0.000 0.940 486 K CB 0.560 33.086 32.500 0.043 0.000 1.019 486 K HN 0.573 nan 8.250 nan 0.000 0.475 487 Q N 4.335 124.163 119.800 0.047 0.000 2.185 487 Q HA 0.211 4.553 4.340 0.004 0.000 0.225 487 Q C -1.508 174.501 176.000 0.014 0.000 0.983 487 Q CA -1.858 53.961 55.803 0.025 0.000 0.950 487 Q CB 0.205 28.951 28.738 0.013 0.000 1.176 487 Q HN 0.498 nan 8.270 nan 0.000 0.510 488 P HA -0.207 nan 4.420 nan 0.000 0.216 488 P C 0.534 177.835 177.300 0.002 0.000 1.153 488 P CA 1.745 64.845 63.100 0.000 0.000 0.858 488 P CB -0.010 31.686 31.700 -0.006 0.000 0.789 489 D N -1.971 118.430 120.400 0.001 0.000 2.363 489 D HA 0.068 4.711 4.640 0.004 0.000 0.220 489 D C 1.496 177.799 176.300 0.005 0.000 0.994 489 D CA 1.068 55.068 54.000 0.001 0.000 0.890 489 D CB -0.731 40.068 40.800 -0.001 0.000 0.906 489 D HN 0.324 nan 8.370 nan 0.000 0.530 490 G N -0.344 108.461 108.800 0.009 0.000 2.238 490 G HA2 -0.248 3.714 3.960 0.004 0.000 0.217 490 G HA3 -0.248 3.714 3.960 0.004 0.000 0.217 490 G C 0.464 175.372 174.900 0.013 0.000 0.996 490 G CA 0.208 45.314 45.100 0.011 0.000 0.632 490 G HN 0.819 nan 8.290 nan 0.000 0.503 491 S N 0.016 115.723 115.700 0.012 0.000 2.614 491 S HA 0.698 5.171 4.470 0.004 0.000 0.265 491 S C -0.012 174.598 174.600 0.017 0.000 1.303 491 S CA 0.665 58.871 58.200 0.012 0.000 1.000 491 S CB 1.889 65.095 63.200 0.009 0.000 0.935 491 S HN 0.623 nan 8.310 nan 0.000 0.551 492 T N 1.902 116.462 114.554 0.010 0.000 2.807 492 T HA 0.495 4.847 4.350 0.004 0.000 0.279 492 T C -0.785 173.921 174.700 0.011 0.000 0.993 492 T CA -0.542 61.566 62.100 0.014 0.000 0.970 492 T CB 1.106 69.963 68.868 -0.018 0.000 0.950 492 T HN 0.621 nan 8.240 nan 0.000 0.441 493 L N 3.688 124.953 121.223 0.070 0.000 2.275 493 L HA 0.714 5.057 4.340 0.004 0.000 0.288 493 L C 0.617 177.556 176.870 0.115 0.000 1.046 493 L CA 1.091 55.985 54.840 0.090 0.000 0.805 493 L CB -0.245 41.885 42.059 0.119 0.000 1.193 493 L HN 0.994 nan 8.230 nan 0.000 0.426 494 G N 3.888 112.669 108.800 -0.031 0.000 2.568 494 G HA2 -0.220 3.742 3.960 0.004 0.000 0.222 494 G HA3 -0.220 3.742 3.960 0.004 0.000 0.222 494 G C -0.808 173.802 174.900 -0.482 0.000 1.321 494 G CA -0.128 44.909 45.100 -0.104 0.000 0.893 494 G HN 0.872 nan 8.290 nan 0.000 0.569 495 D N 1.291 121.505 120.400 -0.310 0.000 2.338 495 D HA 0.452 5.095 4.640 0.004 0.000 0.255 495 D C -0.851 175.360 176.300 -0.149 0.000 1.237 495 D CA -1.785 52.014 54.000 -0.335 0.000 0.883 495 D CB 1.158 42.106 40.800 0.246 0.000 1.087 495 D HN 0.005 nan 8.370 nan 0.000 0.485 496 P HA -0.081 nan 4.420 nan 0.000 0.223 496 P C 0.808 178.113 177.300 0.008 0.000 1.144 496 P CA 0.836 63.898 63.100 -0.062 0.000 0.783 496 P CB 0.243 31.912 31.700 -0.051 0.000 0.771 497 A N -0.486 122.365 122.820 0.052 0.000 2.066 497 A HA -0.103 4.219 4.320 0.004 0.000 0.218 497 A C 1.643 179.282 177.584 0.092 0.000 1.157 497 A CA 1.243 53.334 52.037 0.090 0.000 0.670 497 A CB -0.718 18.363 19.000 0.135 0.000 0.804 497 A HN 0.168 nan 8.150 nan 0.000 0.453 498 N N -0.371 118.375 118.700 0.077 0.000 2.204 498 N HA 0.120 4.862 4.740 0.004 0.000 0.219 498 N C 1.169 176.705 175.510 0.045 0.000 1.151 498 N CA 0.225 53.330 53.050 0.091 0.000 0.867 498 N CB 0.640 39.192 38.487 0.107 0.000 1.043 498 N HN 0.183 nan 8.380 nan 0.000 0.516 499 V N 1.391 121.308 119.914 0.005 0.000 2.250 499 V HA -0.312 3.811 4.120 0.004 0.000 0.250 499 V C 2.641 178.711 176.094 -0.040 0.000 1.060 499 V CA 2.004 64.284 62.300 -0.032 0.000 1.030 499 V CB -0.400 31.417 31.823 -0.009 0.000 0.643 499 V HN 0.391 nan 8.190 nan 0.000 0.445 500 Q N -1.255 118.531 119.800 -0.024 0.000 2.046 500 Q HA -0.211 4.131 4.340 0.004 0.000 0.200 500 Q C 2.195 178.065 176.000 -0.216 0.000 0.975 500 Q CA 2.002 57.746 55.803 -0.099 0.000 0.836 500 Q CB -0.211 28.490 28.738 -0.062 0.000 0.896 500 Q HN 0.606 nan 8.270 nan 0.000 0.428 501 F N 1.190 120.945 119.950 -0.324 0.000 2.095 501 F HA -0.228 4.301 4.527 0.004 0.000 0.298 501 F C 2.147 177.817 175.800 -0.217 0.000 1.104 501 F CA 2.053 59.838 58.000 -0.359 0.000 1.232 501 F CB -0.623 38.247 39.000 -0.217 0.000 0.987 501 F HN 0.043 nan 8.300 nan 0.000 0.475 502 T N -0.019 114.450 114.554 -0.142 0.000 2.699 502 T HA -0.263 4.089 4.350 0.004 0.000 0.268 502 T C 1.783 176.395 174.700 -0.147 0.000 1.036 502 T CA 1.948 63.947 62.100 -0.168 0.000 1.147 502 T CB -0.420 68.355 68.868 -0.155 0.000 0.862 502 T HN 0.406 nan 8.240 nan 0.000 0.446 503 E N 0.146 120.261 120.200 -0.142 0.000 2.110 503 E HA -0.062 4.291 4.350 0.004 0.000 0.193 503 E C 2.172 178.681 176.600 -0.153 0.000 0.988 503 E CA 0.812 57.153 56.400 -0.099 0.000 0.804 503 E CB -0.227 29.419 29.700 -0.090 0.000 0.745 503 E HN 0.469 nan 8.360 nan 0.000 0.458 504 I N 0.423 120.827 120.570 -0.277 0.000 2.142 504 I HA -0.340 3.832 4.170 0.004 0.000 0.240 504 I C 2.418 178.363 176.117 -0.288 0.000 1.078 504 I CA 0.755 61.887 61.300 -0.279 0.000 1.343 504 I CB -0.187 37.598 38.000 -0.359 0.000 1.046 504 I HN 0.268 nan 8.210 nan 0.000 0.405 505 C N 0.756 119.783 119.300 -0.456 0.000 2.385 505 C HA -0.221 4.241 4.460 0.004 0.000 0.275 505 C C 2.682 177.668 174.990 -0.007 0.000 1.207 505 C CA 0.895 59.718 59.018 -0.325 0.000 1.760 505 C CB -1.058 26.392 27.740 -0.484 0.000 2.051 505 C HN 0.445 nan 8.230 nan 0.000 0.467 506 I N 0.168 120.788 120.570 0.085 0.000 2.226 506 I HA -0.262 3.911 4.170 0.004 0.000 0.245 506 I C 2.765 178.887 176.117 0.009 0.000 1.100 506 I CA 1.621 62.993 61.300 0.119 0.000 1.374 506 I CB -0.691 37.372 38.000 0.104 0.000 1.057 506 I HN 0.475 nan 8.210 nan 0.000 0.413 507 Q N 0.663 120.436 119.800 -0.044 0.000 2.077 507 Q HA -0.272 4.071 4.340 0.004 0.000 0.206 507 Q C 2.099 178.046 176.000 -0.088 0.000 0.989 507 Q CA 1.588 57.344 55.803 -0.079 0.000 0.853 507 Q CB 0.035 28.706 28.738 -0.112 0.000 0.907 507 Q HN 0.440 nan 8.270 nan 0.000 0.418 508 Q N -1.297 118.445 119.800 -0.096 0.000 2.500 508 Q HA -0.014 4.329 4.340 0.004 0.000 0.213 508 Q C 1.132 177.089 176.000 -0.073 0.000 0.974 508 Q CA 1.205 56.947 55.803 -0.102 0.000 0.918 508 Q CB 0.553 29.206 28.738 -0.141 0.000 0.980 508 Q HN 0.654 nan 8.270 nan 0.000 0.505 509 G N -0.832 107.952 108.800 -0.027 0.000 2.227 509 G HA2 -0.192 3.770 3.960 0.004 0.000 0.168 509 G HA3 -0.192 3.770 3.960 0.004 0.000 0.168 509 G C -0.581 174.348 174.900 0.048 0.000 1.006 509 G CA -0.355 44.735 45.100 -0.016 0.000 0.684 509 G HN 0.257 nan 8.290 nan 0.000 0.489 510 W N 4.136 125.364 121.300 -0.121 0.000 2.322 510 W HA 0.555 5.218 4.660 0.004 0.000 0.328 510 W C 0.189 176.676 176.519 -0.054 0.000 1.395 510 W CA -0.488 56.802 57.345 -0.092 0.000 1.267 510 W CB 0.642 30.043 29.460 -0.098 0.000 1.259 510 W HN -0.077 nan 8.180 nan 0.000 0.560 511 K N 6.391 126.512 120.400 -0.465 0.000 2.284 511 K HA 0.432 4.755 4.320 0.004 0.000 0.287 511 K C -0.164 175.810 176.600 -1.043 0.000 1.081 511 K CA -0.281 55.679 56.287 -0.543 0.000 0.910 511 K CB 0.698 33.010 32.500 -0.314 0.000 1.088 511 K HN 0.487 nan 8.250 nan 0.000 0.478 512 A N 5.370 127.640 122.820 -0.916 0.000 2.320 512 A HA 0.352 4.674 4.320 0.004 0.000 0.287 512 A C -1.248 176.020 177.584 -0.527 0.000 1.181 512 A CA -1.186 50.224 52.037 -1.045 0.000 0.831 512 A CB 0.310 19.024 19.000 -0.476 0.000 1.102 512 A HN 0.396 nan 8.150 nan 0.000 0.513 513 P HA -0.121 nan 4.420 nan 0.000 0.220 513 P C -0.098 177.083 177.300 -0.198 0.000 1.148 513 P CA 0.411 63.404 63.100 -0.179 0.000 0.803 513 P CB -0.027 31.659 31.700 -0.023 0.000 0.782 514 R N -1.090 119.231 120.500 -0.298 0.000 3.261 514 R HA -0.082 4.260 4.340 0.004 0.000 0.257 514 R C 0.640 176.777 176.300 -0.271 0.000 1.014 514 R CA 0.286 55.982 56.100 -0.673 0.000 0.681 514 R CB -2.580 27.319 30.300 -0.670 0.000 1.155 514 R HN 0.369 nan 8.270 nan 0.000 0.424 515 G N -0.573 108.231 108.800 0.007 0.000 2.667 515 G HA2 0.430 4.393 3.960 0.004 0.000 0.310 515 G HA3 0.430 4.393 3.960 0.004 0.000 0.310 515 G C 0.270 175.252 174.900 0.137 0.000 1.259 515 G CA -0.755 44.390 45.100 0.074 0.000 1.019 515 G HN 0.205 nan 8.290 nan 0.000 0.496 516 R N -1.305 119.213 120.500 0.029 0.000 2.189 516 R HA 0.126 4.469 4.340 0.004 0.000 0.218 516 R C -0.066 175.895 176.300 -0.564 0.000 1.074 516 R CA 0.892 56.869 56.100 -0.205 0.000 0.991 516 R CB -0.129 29.997 30.300 -0.289 0.000 0.883 516 R HN 0.374 nan 8.270 nan 0.000 0.457 517 F N 0.719 120.712 119.950 0.071 0.000 2.593 517 F HA 0.267 4.796 4.527 0.004 0.000 0.336 517 F C -1.075 174.858 175.800 0.223 0.000 1.491 517 F CA -1.181 56.695 58.000 -0.206 0.000 1.114 517 F CB 0.873 39.529 39.000 -0.573 0.000 1.468 517 F HN -0.216 nan 8.300 nan 0.000 0.579 518 D N 1.593 122.301 120.400 0.514 0.000 2.280 518 D HA 0.228 4.870 4.640 0.004 0.000 0.243 518 D C 0.125 176.758 176.300 0.555 0.000 1.129 518 D CA -0.089 54.234 54.000 0.538 0.000 0.848 518 D CB 2.334 43.483 40.800 0.581 0.000 1.107 518 D HN -0.039 nan 8.370 nan 0.000 0.471 519 V N 3.594 123.755 119.914 0.412 0.000 2.485 519 V HA 0.013 4.136 4.120 0.004 0.000 0.287 519 V C 0.967 177.089 176.094 0.047 0.000 1.022 519 V CA -0.293 62.088 62.300 0.136 0.000 1.067 519 V CB 0.130 31.985 31.823 0.054 0.000 0.967 519 V HN 0.357 nan 8.190 nan 0.000 0.479 520 L N 8.319 129.478 121.223 -0.108 0.000 2.464 520 L HA 0.324 4.666 4.340 0.004 0.000 0.264 520 L C -1.717 174.953 176.870 -0.333 0.000 1.199 520 L CA -1.365 53.276 54.840 -0.332 0.000 0.818 520 L CB 0.687 42.653 42.059 -0.156 0.000 1.102 520 L HN 0.480 nan 8.230 nan 0.000 0.473 521 P HA 0.147 nan 4.420 nan 0.000 0.276 521 P C -0.937 176.294 177.300 -0.115 0.000 1.244 521 P CA -0.421 62.466 63.100 -0.354 0.000 0.801 521 P CB 0.692 32.026 31.700 -0.611 0.000 1.006 522 L N 1.650 122.886 121.223 0.022 0.000 2.367 522 L HA 0.249 4.591 4.340 0.004 0.000 0.275 522 L C 0.505 177.463 176.870 0.146 0.000 1.129 522 L CA -0.620 54.295 54.840 0.124 0.000 0.839 522 L CB 0.304 42.479 42.059 0.193 0.000 1.133 522 L HN 0.277 nan 8.230 nan 0.000 0.453 523 L N 5.893 127.232 121.223 0.193 0.000 2.316 523 L HA 0.551 4.894 4.340 0.004 0.000 0.280 523 L C -0.987 175.908 176.870 0.041 0.000 1.006 523 L CA -0.008 54.875 54.840 0.072 0.000 0.836 523 L CB 1.129 43.207 42.059 0.032 0.000 1.221 523 L HN 0.370 nan 8.230 nan 0.000 0.418 524 L N 4.755 125.971 121.223 -0.011 0.000 2.362 524 L HA 0.607 4.950 4.340 0.004 0.000 0.275 524 L C -0.569 176.219 176.870 -0.137 0.000 0.998 524 L CA -0.597 54.230 54.840 -0.020 0.000 0.820 524 L CB 1.890 43.949 42.059 -0.000 0.000 1.270 524 L HN 0.618 nan 8.230 nan 0.000 0.415 525 Q N 2.670 122.397 119.800 -0.121 0.000 2.333 525 Q HA 0.774 5.116 4.340 0.004 0.000 0.268 525 Q C -1.465 174.365 176.000 -0.282 0.000 1.007 525 Q CA -0.582 55.106 55.803 -0.192 0.000 0.810 525 Q CB 2.251 30.953 28.738 -0.061 0.000 1.264 525 Q HN 0.802 nan 8.270 nan 0.000 0.452 526 A N 3.992 126.551 122.820 -0.434 0.000 2.337 526 A HA 0.379 4.702 4.320 0.004 0.000 0.329 526 A C 0.166 177.174 177.584 -0.960 0.000 1.146 526 A CA -0.460 50.991 52.037 -0.978 0.000 0.800 526 A CB 0.876 19.540 19.000 -0.560 0.000 1.220 526 A HN 1.100 nan 8.150 nan 0.000 0.472 527 N N 0.512 118.272 118.700 -1.567 0.000 2.710 527 N HA -0.266 4.477 4.740 0.004 0.000 0.249 527 N C 1.007 176.375 175.510 -0.237 0.000 1.059 527 N CA 1.596 54.335 53.050 -0.519 0.000 0.720 527 N CB -0.647 37.731 38.487 -0.182 0.000 0.983 527 N HN 2.170 nan 8.380 nan 0.000 0.544 528 G N -1.374 107.277 108.800 -0.249 0.000 2.179 528 G HA2 -0.298 3.665 3.960 0.004 0.000 0.260 528 G HA3 -0.298 3.665 3.960 0.004 0.000 0.260 528 G C 0.136 174.968 174.900 -0.114 0.000 0.977 528 G CA 0.408 45.413 45.100 -0.159 0.000 0.641 528 G HN 0.551 nan 8.290 nan 0.000 0.533 529 N N 1.170 119.763 118.700 -0.179 0.000 2.445 529 N HA 0.357 5.100 4.740 0.004 0.000 0.264 529 N C -0.117 175.287 175.510 -0.177 0.000 1.227 529 N CA -0.346 52.626 53.050 -0.129 0.000 0.963 529 N CB 0.388 38.799 38.487 -0.127 0.000 1.188 529 N HN 0.159 nan 8.380 nan 0.000 0.491 530 D N 1.171 121.495 120.400 -0.125 0.000 2.443 530 D HA 0.117 4.760 4.640 0.004 0.000 0.239 530 D C -1.849 174.239 176.300 -0.352 0.000 1.136 530 D CA -0.402 53.445 54.000 -0.255 0.000 0.879 530 D CB 0.222 41.013 40.800 -0.015 0.000 1.195 530 D HN 0.286 nan 8.370 nan 0.000 0.443 531 P HA 0.218 nan 4.420 nan 0.000 0.279 531 P C -0.837 176.243 177.300 -0.367 0.000 1.252 531 P CA -0.460 62.302 63.100 -0.563 0.000 0.811 531 P CB 1.291 32.310 31.700 -1.135 0.000 1.035 532 E N 0.647 120.690 120.200 -0.263 0.000 2.312 532 E HA 0.512 4.864 4.350 0.004 0.000 0.267 532 E C -0.630 175.696 176.600 -0.457 0.000 0.894 532 E CA -1.048 55.155 56.400 -0.328 0.000 0.773 532 E CB 1.638 31.145 29.700 -0.322 0.000 1.241 532 E HN 0.325 nan 8.360 nan 0.000 0.432 533 L N 2.025 122.847 121.223 -0.668 0.000 2.312 533 L HA 0.477 4.819 4.340 0.004 0.000 0.281 533 L C -1.031 175.215 176.870 -1.041 0.000 1.070 533 L CA -0.321 54.162 54.840 -0.594 0.000 0.805 533 L CB 0.290 42.129 42.059 -0.366 0.000 1.174 533 L HN 0.454 nan 8.230 nan 0.000 0.434 534 F N 0.898 120.657 119.950 -0.318 0.000 2.581 534 F HA 0.308 4.837 4.527 0.004 0.000 0.311 534 F C -0.121 175.511 175.800 -0.279 0.000 1.113 534 F CA -0.656 57.052 58.000 -0.487 0.000 0.935 534 F CB 1.730 40.172 39.000 -0.930 0.000 1.232 534 F HN 0.347 nan 8.300 nan 0.000 0.445 535 Q N 3.772 123.555 119.800 -0.028 0.000 2.296 535 Q HA 0.499 4.842 4.340 0.004 0.000 0.257 535 Q C -0.559 175.592 176.000 0.253 0.000 0.942 535 Q CA -0.517 55.345 55.803 0.099 0.000 0.939 535 Q CB 0.946 29.759 28.738 0.125 0.000 1.198 535 Q HN 0.701 nan 8.270 nan 0.000 0.429 536 I N 6.848 127.581 120.570 0.271 0.000 2.683 536 I HA 0.036 4.209 4.170 0.004 0.000 0.286 536 I C -1.912 174.333 176.117 0.214 0.000 1.175 536 I CA -1.708 59.769 61.300 0.294 0.000 1.429 536 I CB 0.384 38.461 38.000 0.129 0.000 1.371 536 I HN 0.525 nan 8.210 nan 0.000 0.569 537 P HA 0.024 nan 4.420 nan 0.000 0.263 537 P C -2.089 175.269 177.300 0.097 0.000 1.195 537 P CA -0.899 62.285 63.100 0.141 0.000 0.762 537 P CB 0.036 31.799 31.700 0.105 0.000 0.799 538 P HA -0.153 nan 4.420 nan 0.000 0.221 538 P C 1.269 178.607 177.300 0.064 0.000 1.150 538 P CA 1.154 64.305 63.100 0.084 0.000 0.800 538 P CB -0.175 31.582 31.700 0.094 0.000 0.787 539 E N -0.159 120.076 120.200 0.057 0.000 2.338 539 E HA -0.130 4.223 4.350 0.004 0.000 0.197 539 E C 1.387 178.008 176.600 0.034 0.000 1.007 539 E CA 0.963 57.388 56.400 0.042 0.000 0.849 539 E CB -0.952 28.770 29.700 0.036 0.000 0.774 539 E HN 0.190 nan 8.360 nan 0.000 0.506 540 L N 1.097 122.341 121.223 0.035 0.000 2.418 540 L HA 0.058 4.400 4.340 0.004 0.000 0.218 540 L C 0.789 177.676 176.870 0.028 0.000 1.125 540 L CA 0.477 55.331 54.840 0.024 0.000 0.835 540 L CB 0.113 42.177 42.059 0.009 0.000 0.953 540 L HN -0.093 nan 8.230 nan 0.000 0.454 541 V N 1.735 121.670 119.914 0.035 0.000 2.322 541 V HA 0.145 4.268 4.120 0.004 0.000 0.258 541 V C 0.098 176.224 176.094 0.053 0.000 1.074 541 V CA -0.753 61.567 62.300 0.033 0.000 0.909 541 V CB 0.857 32.694 31.823 0.024 0.000 1.090 541 V HN 0.001 nan 8.190 nan 0.000 0.486 542 L N 6.051 127.311 121.223 0.062 0.000 2.360 542 L HA 0.441 4.784 4.340 0.004 0.000 0.276 542 L C 0.174 177.087 176.870 0.072 0.000 1.121 542 L CA 0.728 55.600 54.840 0.053 0.000 0.845 542 L CB 0.413 42.501 42.059 0.048 0.000 1.143 542 L HN 0.669 nan 8.230 nan 0.000 0.452 543 E N 3.372 123.593 120.200 0.034 0.000 2.336 543 E HA 0.621 4.973 4.350 0.004 0.000 0.267 543 E C -1.504 175.049 176.600 -0.079 0.000 0.906 543 E CA -1.011 55.408 56.400 0.033 0.000 0.781 543 E CB 2.577 32.333 29.700 0.094 0.000 1.261 543 E HN 0.341 nan 8.360 nan 0.000 0.436 544 V N 2.987 122.822 119.914 -0.132 0.000 2.443 544 V HA 0.310 4.433 4.120 0.004 0.000 0.293 544 V C -2.396 173.648 176.094 -0.085 0.000 1.021 544 V CA -1.933 60.228 62.300 -0.232 0.000 0.848 544 V CB 1.588 33.028 31.823 -0.639 0.000 0.998 544 V HN 0.537 nan 8.190 nan 0.000 0.424 545 P HA 0.268 nan 4.420 nan 0.000 0.276 545 P C -0.724 176.600 177.300 0.041 0.000 1.235 545 P CA -0.118 62.973 63.100 -0.015 0.000 0.772 545 P CB 0.803 32.497 31.700 -0.011 0.000 0.871 546 I N 4.792 125.428 120.570 0.110 0.000 2.325 546 I HA 0.302 4.474 4.170 0.004 0.000 0.291 546 I C 1.206 177.486 176.117 0.273 0.000 1.019 546 I CA -0.267 61.158 61.300 0.208 0.000 1.302 546 I CB 0.316 38.502 38.000 0.309 0.000 1.401 546 I HN 0.444 nan 8.210 nan 0.000 0.485 547 R N 5.631 126.244 120.500 0.188 0.000 2.888 547 R HA 0.534 4.877 4.340 0.004 0.000 0.264 547 R C -1.268 175.020 176.300 -0.020 0.000 1.045 547 R CA -0.688 55.525 56.100 0.188 0.000 0.962 547 R CB 2.220 32.623 30.300 0.172 0.000 1.210 547 R HN 0.603 nan 8.270 nan 0.000 0.479 548 H N 1.311 120.214 119.070 -0.277 0.000 2.524 548 H HA 0.303 4.861 4.556 0.004 0.000 0.353 548 H C -1.814 173.181 175.328 -0.555 0.000 1.136 548 H CA -2.085 53.627 56.048 -0.561 0.000 1.193 548 H CB 2.653 31.932 29.762 -0.805 0.000 1.558 548 H HN 0.330 nan 8.280 nan 0.000 0.515 549 P HA -0.101 nan 4.420 nan 0.000 0.219 549 P C 0.379 177.323 177.300 -0.594 0.000 1.146 549 P CA 1.314 63.667 63.100 -1.246 0.000 0.808 549 P CB 0.680 31.505 31.700 -1.459 0.000 0.779 550 K N -2.255 117.869 120.400 -0.459 0.000 2.436 550 K HA 0.163 4.485 4.320 0.004 0.000 0.198 550 K C 0.136 176.693 176.600 -0.072 0.000 1.174 550 K CA 0.039 56.167 56.287 -0.265 0.000 0.951 550 K CB 0.352 32.629 32.500 -0.371 0.000 1.040 550 K HN 0.026 nan 8.250 nan 0.000 0.536 551 F N 2.363 122.313 119.950 -0.001 0.000 2.350 551 F HA 0.159 4.688 4.527 0.004 0.000 0.365 551 F C 1.084 176.588 175.800 -0.494 0.000 1.122 551 F CA -1.700 56.012 58.000 -0.479 0.000 1.139 551 F CB 0.799 39.116 39.000 -1.138 0.000 1.220 551 F HN -0.072 nan 8.300 nan 0.000 0.499 552 D N 3.463 123.801 120.400 -0.103 0.000 2.269 552 D HA -0.140 4.502 4.640 0.004 0.000 0.208 552 D C 1.942 178.259 176.300 0.027 0.000 0.963 552 D CA 0.950 54.947 54.000 -0.004 0.000 0.864 552 D CB 0.045 40.893 40.800 0.080 0.000 0.936 552 D HN 0.637 nan 8.370 nan 0.000 0.505 553 W N -0.729 120.683 121.300 0.186 0.000 2.678 553 W HA 0.000 4.662 4.660 0.004 0.000 0.256 553 W C 1.408 178.001 176.519 0.124 0.000 1.280 553 W CA -0.422 56.988 57.345 0.109 0.000 1.345 553 W CB -1.314 28.167 29.460 0.036 0.000 1.118 553 W HN -0.115 nan 8.180 nan 0.000 0.629 554 F N 4.019 123.750 119.950 -0.365 0.000 2.095 554 F HA -0.274 4.256 4.527 0.004 0.000 0.298 554 F C 2.774 178.583 175.800 0.015 0.000 1.104 554 F CA 3.211 61.069 58.000 -0.237 0.000 1.232 554 F CB -0.345 38.391 39.000 -0.440 0.000 0.987 554 F HN -0.176 nan 8.300 nan 0.000 0.475 555 K N -0.284 120.272 120.400 0.260 0.000 2.103 555 K HA -0.227 4.095 4.320 0.004 0.000 0.207 555 K C 1.431 178.101 176.600 0.118 0.000 1.048 555 K CA 1.970 58.371 56.287 0.190 0.000 0.930 555 K CB -0.932 31.654 32.500 0.145 0.000 0.716 555 K HN 0.198 nan 8.250 nan 0.000 0.444 556 D N 1.530 122.007 120.400 0.128 0.000 2.311 556 D HA -0.099 4.544 4.640 0.004 0.000 0.212 556 D C 1.953 178.291 176.300 0.064 0.000 0.972 556 D CA 0.721 54.784 54.000 0.106 0.000 0.887 556 D CB -0.156 40.726 40.800 0.137 0.000 0.915 556 D HN 0.288 nan 8.370 nan 0.000 0.497 557 L N -0.300 120.929 121.223 0.011 0.000 2.265 557 L HA -0.062 4.281 4.340 0.004 0.000 0.215 557 L C 1.699 178.569 176.870 -0.000 0.000 1.117 557 L CA 0.891 55.696 54.840 -0.059 0.000 0.782 557 L CB -0.470 41.429 42.059 -0.265 0.000 0.914 557 L HN 0.153 nan 8.230 nan 0.000 0.441 558 G N 0.199 109.018 108.800 0.032 0.000 2.147 558 G HA2 -0.271 3.691 3.960 0.004 0.000 0.244 558 G HA3 -0.271 3.691 3.960 0.004 0.000 0.244 558 G C 0.074 175.018 174.900 0.074 0.000 1.005 558 G CA -0.160 44.986 45.100 0.077 0.000 0.713 558 G HN 0.228 nan 8.290 nan 0.000 0.515 559 L N 0.002 121.218 121.223 -0.011 0.000 2.350 559 L HA 0.705 5.047 4.340 0.004 0.000 0.275 559 L C 0.725 177.452 176.870 -0.238 0.000 1.099 559 L CA -0.367 54.398 54.840 -0.125 0.000 0.808 559 L CB 1.326 43.280 42.059 -0.175 0.000 1.149 559 L HN 0.470 nan 8.230 nan 0.000 0.442 560 K N 1.186 121.224 120.400 -0.603 0.000 2.522 560 K HA 0.571 4.894 4.320 0.004 0.000 0.275 560 K C -1.825 174.808 176.600 0.055 0.000 1.006 560 K CA -1.058 55.065 56.287 -0.275 0.000 0.890 560 K CB 2.437 34.736 32.500 -0.334 0.000 1.475 560 K HN 0.537 nan 8.250 nan 0.000 0.441 561 W N 1.844 123.147 121.300 0.006 0.000 3.167 561 W HA 0.310 4.973 4.660 0.005 0.000 0.324 561 W C -1.223 175.410 176.519 0.189 0.000 1.230 561 W CA -0.877 56.563 57.345 0.159 0.000 1.184 561 W CB 1.694 31.177 29.460 0.038 0.000 1.414 561 W HN 0.718 nan 8.180 nan 0.000 0.551 562 Y N 0.544 120.828 120.300 -0.027 0.000 2.379 562 Y HA 0.497 5.050 4.550 0.004 0.000 0.337 562 Y C 1.037 177.168 175.900 0.384 0.000 1.238 562 Y CA 0.366 58.492 58.100 0.042 0.000 1.405 562 Y CB 0.197 38.540 38.460 -0.195 0.000 1.310 562 Y HN 0.437 nan 8.280 nan 0.000 0.569 563 G N 1.736 110.799 108.800 0.438 0.000 2.777 563 G HA2 0.045 4.007 3.960 0.004 0.000 0.211 563 G HA3 0.045 4.007 3.960 0.004 0.000 0.211 563 G C -0.370 174.888 174.900 0.596 0.000 1.149 563 G CA -0.035 45.403 45.100 0.562 0.000 0.785 563 G HN 0.566 nan 8.290 nan 0.000 0.536 564 L N 2.208 123.743 121.223 0.521 0.000 2.295 564 L HA 0.501 4.843 4.340 0.004 0.000 0.281 564 L C -2.414 174.601 176.870 0.241 0.000 1.018 564 L CA -2.573 52.453 54.840 0.310 0.000 0.841 564 L CB 1.815 43.992 42.059 0.195 0.000 1.218 564 L HN -0.221 nan 8.230 nan 0.000 0.424 565 P HA 0.332 nan 4.420 nan 0.000 0.281 565 P C -1.317 175.875 177.300 -0.180 0.000 1.286 565 P CA -0.202 62.747 63.100 -0.252 0.000 0.772 565 P CB 1.256 32.489 31.700 -0.779 0.000 0.862 566 A N 4.137 126.845 122.820 -0.187 0.000 2.651 566 A HA 0.412 4.735 4.320 0.004 0.000 0.290 566 A C -0.515 176.806 177.584 -0.438 0.000 1.185 566 A CA -0.614 51.240 52.037 -0.305 0.000 0.746 566 A CB 0.719 19.562 19.000 -0.262 0.000 1.213 566 A HN 0.288 nan 8.150 nan 0.000 0.429 567 V N 2.688 122.167 119.914 -0.724 0.000 2.555 567 V HA 0.353 4.475 4.120 0.004 0.000 0.286 567 V C 1.147 176.786 176.094 -0.758 0.000 1.044 567 V CA 1.065 62.905 62.300 -0.766 0.000 1.026 567 V CB 1.303 32.527 31.823 -0.997 0.000 0.981 567 V HN 1.130 nan 8.190 nan 0.000 0.480 568 S N 1.436 116.895 115.700 -0.402 0.000 2.900 568 S HA 0.084 4.557 4.470 0.004 0.000 0.253 568 S C 0.596 175.129 174.600 -0.111 0.000 1.029 568 S CA -0.202 57.852 58.200 -0.245 0.000 1.096 568 S CB -0.181 62.908 63.200 -0.186 0.000 1.067 568 S HN 0.803 nan 8.310 nan 0.000 0.610 569 N N 0.969 119.607 118.700 -0.103 0.000 2.214 569 N HA 0.340 5.083 4.740 0.004 0.000 0.214 569 N C -0.062 175.464 175.510 0.026 0.000 1.132 569 N CA -0.326 52.705 53.050 -0.031 0.000 0.856 569 N CB -0.184 38.282 38.487 -0.034 0.000 1.020 569 N HN 0.386 nan 8.380 nan 0.000 0.509 570 M N 0.441 120.076 119.600 0.059 0.000 2.573 570 M HA 0.387 4.869 4.480 0.004 0.000 0.309 570 M C -0.654 175.758 176.300 0.186 0.000 1.202 570 M CA -0.972 54.403 55.300 0.126 0.000 0.975 570 M CB 2.320 35.013 32.600 0.156 0.000 1.600 570 M HN 0.057 nan 8.290 nan 0.000 0.479 571 L N 2.466 123.786 121.223 0.161 0.000 2.307 571 L HA 0.528 4.871 4.340 0.004 0.000 0.284 571 L C -1.477 175.495 176.870 0.170 0.000 1.023 571 L CA -0.987 53.944 54.840 0.151 0.000 0.810 571 L CB 1.265 43.365 42.059 0.069 0.000 1.231 571 L HN 0.565 nan 8.230 nan 0.000 0.423 572 L N 4.991 126.323 121.223 0.180 0.000 2.255 572 L HA 0.392 4.734 4.340 0.004 0.000 0.289 572 L C -0.298 176.590 176.870 0.030 0.000 1.046 572 L CA 0.206 55.057 54.840 0.018 0.000 0.816 572 L CB 1.105 43.186 42.059 0.036 0.000 1.197 572 L HN 0.708 nan 8.230 nan 0.000 0.427 573 E N 5.884 126.021 120.200 -0.105 0.000 2.115 573 E HA 0.511 4.864 4.350 0.004 0.000 0.282 573 E C -1.327 175.188 176.600 -0.142 0.000 0.987 573 E CA -0.377 55.967 56.400 -0.094 0.000 0.797 573 E CB 0.728 30.373 29.700 -0.091 0.000 1.086 573 E HN 0.708 nan 8.360 nan 0.000 0.397 574 I N 3.436 123.924 120.570 -0.138 0.000 2.533 574 I HA 0.306 4.479 4.170 0.004 0.000 0.290 574 I C 0.825 176.720 176.117 -0.370 0.000 1.056 574 I CA -0.995 60.105 61.300 -0.333 0.000 1.057 574 I CB 2.122 39.906 38.000 -0.360 0.000 1.240 574 I HN 0.847 nan 8.210 nan 0.000 0.423 575 G N 4.174 112.706 108.800 -0.447 0.000 2.471 575 G HA2 -0.105 3.858 3.960 0.004 0.000 0.301 575 G HA3 -0.105 3.858 3.960 0.004 0.000 0.301 575 G C 1.071 176.011 174.900 0.066 0.000 0.902 575 G CA 1.162 46.225 45.100 -0.061 0.000 1.002 575 G HN 1.556 nan 8.290 nan 0.000 0.509 576 G N -2.066 106.727 108.800 -0.012 0.000 2.217 576 G HA2 -0.240 3.722 3.960 0.004 0.000 0.246 576 G HA3 -0.240 3.722 3.960 0.004 0.000 0.246 576 G C 0.489 175.346 174.900 -0.071 0.000 0.990 576 G CA 0.333 45.434 45.100 0.002 0.000 0.627 576 G HN 1.180 nan 8.290 nan 0.000 0.522 577 L N 1.182 122.308 121.223 -0.162 0.000 2.371 577 L HA 0.531 4.874 4.340 0.004 0.000 0.272 577 L C 0.290 176.925 176.870 -0.392 0.000 1.124 577 L CA -0.441 54.184 54.840 -0.359 0.000 0.816 577 L CB 0.936 42.646 42.059 -0.582 0.000 1.129 577 L HN 0.188 nan 8.230 nan 0.000 0.448 578 E N 3.249 123.186 120.200 -0.440 0.000 2.114 578 E HA 0.292 4.645 4.350 0.004 0.000 0.266 578 E C -1.345 175.002 176.600 -0.422 0.000 0.896 578 E CA -0.313 55.906 56.400 -0.302 0.000 0.750 578 E CB 1.048 30.656 29.700 -0.154 0.000 1.121 578 E HN 0.308 nan 8.360 nan 0.000 0.413 579 F N 2.236 122.154 119.950 -0.053 0.000 2.351 579 F HA 0.054 4.584 4.527 0.004 0.000 0.362 579 F C 1.740 177.568 175.800 0.046 0.000 1.131 579 F CA -0.420 57.570 58.000 -0.017 0.000 1.187 579 F CB 0.747 39.720 39.000 -0.046 0.000 1.434 579 F HN 0.438 nan 8.300 nan 0.000 0.553 580 S N 1.412 117.214 115.700 0.170 0.000 2.442 580 S HA 0.059 4.532 4.470 0.004 0.000 0.236 580 S C 0.894 175.613 174.600 0.197 0.000 1.007 580 S CA 0.386 58.677 58.200 0.152 0.000 0.965 580 S CB -0.039 63.225 63.200 0.107 0.000 0.773 580 S HN 0.472 nan 8.310 nan 0.000 0.504 581 A N 0.737 123.724 122.820 0.279 0.000 2.285 581 A HA 0.605 4.928 4.320 0.004 0.000 0.310 581 A C 0.004 177.821 177.584 0.389 0.000 1.266 581 A CA -0.573 51.656 52.037 0.319 0.000 0.832 581 A CB 0.451 19.654 19.000 0.337 0.000 1.163 581 A HN 1.033 nan 8.150 nan 0.000 0.499 582 C N 0.635 120.115 119.300 0.300 0.000 3.181 582 C HA 0.429 4.891 4.460 0.004 0.000 0.216 582 C C -2.731 172.403 174.990 0.239 0.000 1.834 582 C CA -1.750 57.417 59.018 0.249 0.000 1.208 582 C CB -0.558 27.352 27.740 0.283 0.000 2.103 582 C HN 0.575 nan 8.230 nan 0.000 0.579 583 P HA 0.265 nan 4.420 nan 0.000 0.265 583 P C -0.547 176.751 177.300 -0.002 0.000 1.187 583 P CA 1.049 64.094 63.100 -0.092 0.000 0.766 583 P CB 0.371 31.974 31.700 -0.161 0.000 0.820 584 F N -0.514 119.355 119.950 -0.135 0.000 2.603 584 F HA 0.790 5.319 4.527 0.004 0.000 0.317 584 F C -0.457 175.245 175.800 -0.163 0.000 1.066 584 F CA -1.171 56.761 58.000 -0.115 0.000 0.941 584 F CB 1.675 40.470 39.000 -0.342 0.000 1.291 584 F HN 0.387 nan 8.300 nan 0.000 0.472 585 S N 0.010 115.760 115.700 0.083 0.000 2.541 585 S HA 0.921 5.394 4.470 0.004 0.000 0.271 585 S C -0.723 173.833 174.600 -0.073 0.000 1.133 585 S CA -0.163 58.029 58.200 -0.013 0.000 0.876 585 S CB 1.486 64.780 63.200 0.156 0.000 1.105 585 S HN 1.405 nan 8.310 nan 0.000 0.470 586 G N 0.278 108.980 108.800 -0.163 0.000 3.359 586 G HA2 0.749 4.711 3.960 0.004 0.000 0.187 586 G HA3 0.749 4.711 3.960 0.004 0.000 0.187 586 G C -1.370 173.519 174.900 -0.019 0.000 1.294 586 G CA -0.275 44.664 45.100 -0.269 0.000 0.769 586 G HN 1.127 nan 8.290 nan 0.000 0.733 587 W N -1.703 119.609 121.300 0.020 0.000 3.075 587 W HA 0.787 5.450 4.660 0.004 0.000 0.334 587 W C -1.637 174.890 176.519 0.012 0.000 1.243 587 W CA -2.218 55.150 57.345 0.038 0.000 1.170 587 W CB 0.471 30.002 29.460 0.118 0.000 1.452 587 W HN 0.424 nan 8.180 nan 0.000 0.572 588 Y N 2.450 122.961 120.300 0.351 0.000 2.309 588 Y HA 0.291 4.843 4.550 0.004 0.000 0.327 588 Y C 0.969 176.948 175.900 0.132 0.000 1.172 588 Y CA -0.735 57.444 58.100 0.131 0.000 1.280 588 Y CB 1.354 39.794 38.460 -0.032 0.000 1.234 588 Y HN 0.391 nan 8.280 nan 0.000 0.512 589 M N 2.901 122.670 119.600 0.281 0.000 2.180 589 M HA 0.252 4.734 4.480 0.004 0.000 0.358 589 M C 1.198 177.511 176.300 0.022 0.000 1.233 589 M CA 0.246 55.637 55.300 0.152 0.000 1.114 589 M CB 1.019 33.688 32.600 0.115 0.000 1.594 589 M HN 0.915 nan 8.290 nan 0.000 0.467 590 G N 1.453 110.225 108.800 -0.046 0.000 2.476 590 G HA2 -0.287 3.676 3.960 0.004 0.000 0.218 590 G HA3 -0.287 3.676 3.960 0.004 0.000 0.218 590 G C 1.183 175.956 174.900 -0.212 0.000 1.164 590 G CA 1.608 46.599 45.100 -0.181 0.000 0.768 590 G HN 0.883 nan 8.290 nan 0.000 0.560 591 T N -0.633 113.844 114.554 -0.129 0.000 2.897 591 T HA -0.068 4.285 4.350 0.004 0.000 0.271 591 T C 1.919 176.488 174.700 -0.218 0.000 1.084 591 T CA 1.671 63.653 62.100 -0.197 0.000 1.123 591 T CB -0.309 68.406 68.868 -0.254 0.000 0.865 591 T HN 0.540 nan 8.240 nan 0.000 0.496 592 E N 0.950 121.041 120.200 -0.181 0.000 2.085 592 E HA -0.072 4.280 4.350 0.004 0.000 0.194 592 E C 2.062 178.426 176.600 -0.392 0.000 0.994 592 E CA 1.514 57.816 56.400 -0.164 0.000 0.801 592 E CB -0.345 29.396 29.700 0.068 0.000 0.743 592 E HN 0.593 nan 8.360 nan 0.000 0.453 593 I N 0.092 120.249 120.570 -0.688 0.000 2.339 593 I HA -0.065 4.107 4.170 0.004 0.000 0.245 593 I C 2.497 178.081 176.117 -0.888 0.000 1.096 593 I CA 1.055 61.659 61.300 -1.160 0.000 1.408 593 I CB -0.243 36.913 38.000 -1.406 0.000 1.092 593 I HN 0.102 nan 8.210 nan 0.000 0.423 594 G N 0.091 108.602 108.800 -0.481 0.000 2.453 594 G HA2 -0.042 3.921 3.960 0.004 0.000 0.215 594 G HA3 -0.042 3.921 3.960 0.004 0.000 0.215 594 G C 1.561 176.417 174.900 -0.074 0.000 1.147 594 G CA 0.601 45.610 45.100 -0.153 0.000 0.802 594 G HN 0.193 nan 8.290 nan 0.000 0.535 595 V N 0.594 120.415 119.914 -0.154 0.000 2.391 595 V HA 0.050 4.173 4.120 0.004 0.000 0.237 595 V C 2.790 178.824 176.094 -0.100 0.000 1.046 595 V CA 0.967 63.199 62.300 -0.112 0.000 1.053 595 V CB -0.338 31.392 31.823 -0.155 0.000 0.704 595 V HN 0.111 nan 8.190 nan 0.000 0.475 596 R N 0.675 121.086 120.500 -0.148 0.000 2.052 596 R HA -0.041 4.302 4.340 0.004 0.000 0.226 596 R C 1.975 178.221 176.300 -0.089 0.000 1.145 596 R CA 1.530 57.566 56.100 -0.107 0.000 0.952 596 R CB -1.169 29.066 30.300 -0.107 0.000 0.847 596 R HN 0.482 nan 8.270 nan 0.000 0.431 597 D N 0.230 120.488 120.400 -0.236 0.000 2.097 597 D HA -0.154 4.488 4.640 0.004 0.000 0.195 597 D C 2.048 178.321 176.300 -0.044 0.000 0.989 597 D CA 1.399 55.241 54.000 -0.263 0.000 0.827 597 D CB -0.256 40.013 40.800 -0.885 0.000 0.966 597 D HN 0.370 nan 8.370 nan 0.000 0.456 598 Y N -0.499 119.750 120.300 -0.085 0.000 2.476 598 Y HA 0.019 4.572 4.550 0.004 0.000 0.283 598 Y C 2.369 178.325 175.900 0.093 0.000 1.109 598 Y CA 0.034 58.161 58.100 0.045 0.000 1.246 598 Y CB 0.418 38.869 38.460 -0.015 0.000 1.068 598 Y HN 0.024 nan 8.280 nan 0.000 0.552 599 C N -1.178 118.234 119.300 0.186 0.000 2.935 599 C HA 0.142 4.605 4.460 0.004 0.000 0.308 599 C C 0.240 175.276 174.990 0.077 0.000 1.263 599 C CA -0.702 58.392 59.018 0.126 0.000 1.738 599 C CB -0.546 27.242 27.740 0.081 0.000 2.237 599 C HN 0.245 nan 8.230 nan 0.000 0.600 600 D N 1.856 122.289 120.400 0.055 0.000 2.629 600 D HA -0.052 4.591 4.640 0.004 0.000 0.228 600 D C 0.809 177.148 176.300 0.066 0.000 1.127 600 D CA 0.688 54.712 54.000 0.041 0.000 0.855 600 D CB 0.211 41.030 40.800 0.032 0.000 1.180 600 D HN 0.404 nan 8.370 nan 0.000 0.484 601 N N 0.219 118.946 118.700 0.046 0.000 2.205 601 N HA -0.140 4.602 4.740 0.004 0.000 0.186 601 N C 0.854 176.393 175.510 0.050 0.000 1.015 601 N CA 0.736 53.816 53.050 0.051 0.000 0.862 601 N CB 0.124 38.633 38.487 0.036 0.000 0.986 601 N HN 0.128 nan 8.380 nan 0.000 0.429 602 S N -0.078 115.648 115.700 0.044 0.000 2.634 602 S HA 0.203 4.676 4.470 0.004 0.000 0.221 602 S C 0.551 175.180 174.600 0.048 0.000 0.952 602 S CA 0.022 58.246 58.200 0.040 0.000 0.930 602 S CB 0.177 63.398 63.200 0.036 0.000 0.780 602 S HN 0.200 nan 8.310 nan 0.000 0.498 603 R N -0.523 120.020 120.500 0.072 0.000 3.066 603 R HA 0.363 4.706 4.340 0.004 0.000 0.143 603 R C 0.637 176.992 176.300 0.093 0.000 1.187 603 R CA -0.582 55.580 56.100 0.104 0.000 0.722 603 R CB -0.861 29.552 30.300 0.189 0.000 1.366 603 R HN 0.146 nan 8.270 nan 0.000 0.421 604 Y N 1.589 122.015 120.300 0.211 0.000 2.352 604 Y HA -0.051 4.501 4.550 0.004 0.000 0.292 604 Y C 0.771 176.762 175.900 0.152 0.000 1.136 604 Y CA 1.506 59.737 58.100 0.217 0.000 1.227 604 Y CB -0.104 38.575 38.460 0.366 0.000 0.991 604 Y HN 0.555 nan 8.280 nan 0.000 0.545 605 N N 0.831 119.698 118.700 0.279 0.000 2.671 605 N HA -0.211 4.532 4.740 0.004 0.000 0.261 605 N C 0.344 175.954 175.510 0.167 0.000 1.053 605 N CA 0.381 53.540 53.050 0.183 0.000 0.732 605 N CB -1.022 37.539 38.487 0.123 0.000 0.887 605 N HN 0.598 nan 8.380 nan 0.000 0.546 606 I N -2.595 118.081 120.570 0.176 0.000 3.728 606 I HA 0.031 4.204 4.170 0.004 0.000 0.307 606 I C 2.062 178.255 176.117 0.127 0.000 1.276 606 I CA -0.342 61.026 61.300 0.115 0.000 1.285 606 I CB -0.076 37.946 38.000 0.037 0.000 1.038 606 I HN 0.203 nan 8.210 nan 0.000 0.445 607 L N 1.308 122.632 121.223 0.167 0.000 2.010 607 L HA -0.249 4.094 4.340 0.004 0.000 0.219 607 L C 2.791 179.842 176.870 0.302 0.000 1.077 607 L CA 1.947 56.920 54.840 0.223 0.000 0.773 607 L CB -0.574 41.600 42.059 0.192 0.000 0.892 607 L HN 0.390 nan 8.230 nan 0.000 0.436 608 E N -0.450 119.905 120.200 0.258 0.000 2.017 608 E HA -0.276 4.076 4.350 0.004 0.000 0.193 608 E C 2.106 178.723 176.600 0.029 0.000 0.997 608 E CA 1.300 57.789 56.400 0.148 0.000 0.804 608 E CB -0.161 29.591 29.700 0.088 0.000 0.757 608 E HN 0.459 nan 8.360 nan 0.000 0.448 609 E N 0.410 120.623 120.200 0.022 0.000 2.130 609 E HA -0.177 4.175 4.350 0.004 0.000 0.196 609 E C 2.098 178.658 176.600 -0.067 0.000 0.998 609 E CA 0.979 57.355 56.400 -0.040 0.000 0.806 609 E CB 0.200 29.882 29.700 -0.030 0.000 0.738 609 E HN 0.055 nan 8.360 nan 0.000 0.459 610 V N 0.437 120.359 119.914 0.014 0.000 2.591 610 V HA -0.141 3.981 4.120 0.004 0.000 0.249 610 V C 2.229 178.333 176.094 0.018 0.000 1.053 610 V CA 1.399 63.734 62.300 0.058 0.000 1.068 610 V CB -0.241 31.701 31.823 0.198 0.000 0.689 610 V HN 0.297 nan 8.190 nan 0.000 0.462 611 A N -0.254 122.605 122.820 0.065 0.000 1.898 611 A HA -0.192 4.131 4.320 0.004 0.000 0.216 611 A C 2.268 179.755 177.584 -0.162 0.000 1.181 611 A CA 1.767 53.828 52.037 0.041 0.000 0.620 611 A CB -0.374 18.729 19.000 0.173 0.000 0.819 611 A HN 0.477 nan 8.150 nan 0.000 0.442 612 K N -0.241 120.030 120.400 -0.215 0.000 1.987 612 K HA -0.184 4.138 4.320 0.004 0.000 0.216 612 K C 1.969 178.359 176.600 -0.351 0.000 1.051 612 K CA 1.705 57.831 56.287 -0.267 0.000 0.942 612 K CB -0.145 32.218 32.500 -0.229 0.000 0.722 612 K HN 0.104 nan 8.250 nan 0.000 0.444 613 K N 0.380 120.496 120.400 -0.474 0.000 2.218 613 K HA -0.140 4.183 4.320 0.004 0.000 0.205 613 K C 1.768 177.772 176.600 -0.994 0.000 1.046 613 K CA 1.463 57.221 56.287 -0.883 0.000 0.933 613 K CB -0.156 31.564 32.500 -1.301 0.000 0.728 613 K HN 0.321 nan 8.250 nan 0.000 0.454 614 M N -0.195 119.061 119.600 -0.574 0.000 2.561 614 M HA -0.036 4.447 4.480 0.004 0.000 0.238 614 M C -0.111 176.040 176.300 -0.249 0.000 1.131 614 M CA 0.203 55.287 55.300 -0.361 0.000 1.046 614 M CB 0.015 32.535 32.600 -0.132 0.000 1.532 614 M HN 0.005 nan 8.290 nan 0.000 0.497 615 D N 1.081 121.324 120.400 -0.261 0.000 2.911 615 D HA -0.169 4.474 4.640 0.004 0.000 0.227 615 D C -0.614 175.606 176.300 -0.133 0.000 1.164 615 D CA 0.448 54.336 54.000 -0.188 0.000 0.782 615 D CB -0.977 39.730 40.800 -0.156 0.000 1.094 615 D HN 0.320 nan 8.370 nan 0.000 0.425 616 L N 0.173 121.321 121.223 -0.125 0.000 2.467 616 L HA 0.133 4.475 4.340 0.004 0.000 0.270 616 L C 0.972 177.771 176.870 -0.119 0.000 1.205 616 L CA -0.032 54.770 54.840 -0.062 0.000 0.828 616 L CB 0.336 42.414 42.059 0.033 0.000 1.101 616 L HN 0.110 nan 8.230 nan 0.000 0.479 617 D N 2.955 123.323 120.400 -0.054 0.000 2.383 617 D HA 0.106 4.749 4.640 0.004 0.000 0.245 617 D C 0.430 176.642 176.300 -0.147 0.000 1.263 617 D CA 0.263 54.217 54.000 -0.077 0.000 0.936 617 D CB 0.703 41.500 40.800 -0.005 0.000 1.053 617 D HN 0.346 nan 8.370 nan 0.000 0.507 618 M N 2.667 122.041 119.600 -0.377 0.000 2.383 618 M HA 0.160 4.643 4.480 0.004 0.000 0.247 618 M C 1.465 177.542 176.300 -0.372 0.000 1.117 618 M CA -0.111 54.691 55.300 -0.830 0.000 0.995 618 M CB 0.546 32.495 32.600 -1.086 0.000 1.480 618 M HN 0.199 nan 8.290 nan 0.000 0.485 619 R N 1.721 122.131 120.500 -0.149 0.000 2.236 619 R HA 0.016 4.358 4.340 0.004 0.000 0.208 619 R C 0.078 176.405 176.300 0.045 0.000 1.036 619 R CA 0.742 56.811 56.100 -0.051 0.000 1.001 619 R CB 0.088 30.361 30.300 -0.045 0.000 0.896 619 R HN 0.312 nan 8.270 nan 0.000 0.464 620 K N -0.280 120.189 120.400 0.116 0.000 2.601 620 K HA 0.177 4.499 4.320 0.004 0.000 0.249 620 K C 0.414 177.166 176.600 0.253 0.000 0.966 620 K CA -0.366 56.013 56.287 0.152 0.000 0.827 620 K CB 1.782 34.336 32.500 0.090 0.000 1.178 620 K HN -0.138 nan 8.250 nan 0.000 0.437 621 T N -0.595 114.098 114.554 0.232 0.000 2.714 621 T HA -0.299 4.054 4.350 0.004 0.000 0.268 621 T C 1.816 176.554 174.700 0.064 0.000 1.036 621 T CA 2.194 64.373 62.100 0.130 0.000 1.148 621 T CB -0.578 68.309 68.868 0.032 0.000 0.856 621 T HN 0.676 nan 8.240 nan 0.000 0.462 622 S N 1.513 117.258 115.700 0.074 0.000 2.595 622 S HA -0.041 4.432 4.470 0.004 0.000 0.235 622 S C 2.054 176.693 174.600 0.066 0.000 0.974 622 S CA 0.907 59.136 58.200 0.049 0.000 0.942 622 S CB -0.902 62.323 63.200 0.041 0.000 0.766 622 S HN 0.850 nan 8.310 nan 0.000 0.536 623 S N 1.525 117.298 115.700 0.121 0.000 2.562 623 S HA 0.220 4.692 4.470 0.004 0.000 0.221 623 S C 1.009 175.681 174.600 0.119 0.000 0.975 623 S CA 0.197 58.477 58.200 0.135 0.000 0.918 623 S CB -0.998 62.314 63.200 0.187 0.000 0.772 623 S HN 0.679 nan 8.310 nan 0.000 0.531 624 L N 0.560 121.811 121.223 0.047 0.000 3.843 624 L HA -0.192 4.151 4.340 0.004 0.000 0.411 624 L C 1.691 178.560 176.870 -0.001 0.000 1.205 624 L CA 0.874 55.692 54.840 -0.037 0.000 0.945 624 L CB -2.688 39.366 42.059 -0.009 0.000 1.929 624 L HN 0.778 nan 8.230 nan 0.000 0.934 625 W N 0.510 121.822 121.300 0.020 0.000 2.350 625 W HA -0.173 4.490 4.660 0.004 0.000 0.289 625 W C 1.702 178.239 176.519 0.030 0.000 1.215 625 W CA 1.366 58.723 57.345 0.021 0.000 1.236 625 W CB -0.625 28.838 29.460 0.007 0.000 1.130 625 W HN 0.277 nan 8.180 nan 0.000 0.541 626 K N 0.981 120.837 120.400 -0.906 0.000 2.057 626 K HA -0.140 4.182 4.320 0.004 0.000 0.206 626 K C 1.501 177.949 176.600 -0.254 0.000 1.050 626 K CA 2.239 58.072 56.287 -0.757 0.000 0.935 626 K CB -0.333 31.606 32.500 -0.934 0.000 0.715 626 K HN 0.073 nan 8.250 nan 0.000 0.439 627 D N 0.614 120.896 120.400 -0.197 0.000 2.144 627 D HA -0.135 4.507 4.640 0.004 0.000 0.200 627 D C 1.971 178.274 176.300 0.006 0.000 0.978 627 D CA 0.877 54.829 54.000 -0.081 0.000 0.833 627 D CB 0.074 40.834 40.800 -0.067 0.000 0.961 627 D HN 0.156 nan 8.370 nan 0.000 0.470 628 Q N 0.011 119.840 119.800 0.047 0.000 2.046 628 Q HA -0.089 4.254 4.340 0.004 0.000 0.200 628 Q C 2.160 178.258 176.000 0.163 0.000 0.975 628 Q CA 1.408 57.281 55.803 0.116 0.000 0.836 628 Q CB -0.094 28.733 28.738 0.149 0.000 0.896 628 Q HN 0.304 nan 8.270 nan 0.000 0.428 629 A N 0.313 123.246 122.820 0.188 0.000 1.969 629 A HA -0.155 4.168 4.320 0.004 0.000 0.218 629 A C 1.938 179.642 177.584 0.200 0.000 1.169 629 A CA 0.936 53.114 52.037 0.234 0.000 0.635 629 A CB -0.584 18.581 19.000 0.275 0.000 0.810 629 A HN 0.427 nan 8.150 nan 0.000 0.445 630 L N 0.065 121.360 121.223 0.121 0.000 2.012 630 L HA -0.140 4.203 4.340 0.004 0.000 0.210 630 L C 2.361 179.297 176.870 0.109 0.000 1.073 630 L CA 2.078 56.972 54.840 0.090 0.000 0.748 630 L CB -0.555 41.513 42.059 0.015 0.000 0.891 630 L HN 0.158 nan 8.230 nan 0.000 0.431 631 V N -0.237 119.743 119.914 0.109 0.000 2.407 631 V HA -0.206 3.916 4.120 0.004 0.000 0.248 631 V C 2.608 178.794 176.094 0.153 0.000 1.055 631 V CA 1.690 64.060 62.300 0.116 0.000 1.049 631 V CB -0.736 31.155 31.823 0.113 0.000 0.662 631 V HN 0.463 nan 8.190 nan 0.000 0.455 632 E N -0.044 120.284 120.200 0.214 0.000 2.106 632 E HA -0.119 4.234 4.350 0.004 0.000 0.192 632 E C 2.161 178.902 176.600 0.235 0.000 0.984 632 E CA 1.143 57.706 56.400 0.271 0.000 0.806 632 E CB -0.204 29.717 29.700 0.368 0.000 0.750 632 E HN 0.572 nan 8.360 nan 0.000 0.458 633 I N 1.656 122.390 120.570 0.274 0.000 2.315 633 I HA -0.234 3.938 4.170 0.004 0.000 0.248 633 I C 2.091 178.305 176.117 0.162 0.000 1.117 633 I CA 0.767 62.252 61.300 0.310 0.000 1.404 633 I CB -0.189 38.026 38.000 0.359 0.000 1.071 633 I HN 0.040 nan 8.210 nan 0.000 0.419 634 N N 0.732 119.499 118.700 0.113 0.000 2.270 634 N HA -0.058 4.685 4.740 0.004 0.000 0.181 634 N C 1.984 177.509 175.510 0.026 0.000 1.016 634 N CA 1.166 54.248 53.050 0.053 0.000 0.870 634 N CB 0.018 38.532 38.487 0.045 0.000 0.979 634 N HN 0.345 nan 8.380 nan 0.000 0.431 635 I N 1.370 121.950 120.570 0.018 0.000 2.208 635 I HA -0.256 3.916 4.170 0.004 0.000 0.245 635 I C 2.365 178.396 176.117 -0.143 0.000 1.097 635 I CA 1.023 62.278 61.300 -0.076 0.000 1.363 635 I CB -0.212 37.712 38.000 -0.126 0.000 1.051 635 I HN 0.062 nan 8.210 nan 0.000 0.413 636 A N -0.080 122.641 122.820 -0.166 0.000 1.969 636 A HA -0.105 4.218 4.320 0.004 0.000 0.218 636 A C 2.396 179.959 177.584 -0.035 0.000 1.169 636 A CA 1.319 53.191 52.037 -0.275 0.000 0.635 636 A CB -0.706 17.802 19.000 -0.820 0.000 0.810 636 A HN 0.250 nan 8.150 nan 0.000 0.445 637 V N -0.125 119.805 119.914 0.026 0.000 2.379 637 V HA -0.184 3.939 4.120 0.004 0.000 0.245 637 V C 2.510 178.646 176.094 0.069 0.000 1.044 637 V CA 1.734 64.086 62.300 0.086 0.000 1.036 637 V CB -0.575 31.234 31.823 -0.022 0.000 0.664 637 V HN 0.567 nan 8.190 nan 0.000 0.453 638 L N -1.194 120.035 121.223 0.010 0.000 2.093 638 L HA -0.188 4.155 4.340 0.004 0.000 0.208 638 L C 2.465 179.395 176.870 0.101 0.000 1.085 638 L CA 1.808 56.660 54.840 0.020 0.000 0.755 638 L CB -0.620 41.443 42.059 0.007 0.000 0.904 638 L HN 0.456 nan 8.230 nan 0.000 0.435 639 Y N 0.287 120.555 120.300 -0.053 0.000 2.242 639 Y HA -0.193 4.360 4.550 0.004 0.000 0.291 639 Y C 2.623 178.514 175.900 -0.015 0.000 1.137 639 Y CA 1.499 59.551 58.100 -0.080 0.000 1.181 639 Y CB -0.156 38.183 38.460 -0.202 0.000 0.989 639 Y HN 0.066 nan 8.280 nan 0.000 0.527 640 S N 0.119 115.790 115.700 -0.048 0.000 2.371 640 S HA -0.115 4.357 4.470 0.004 0.000 0.224 640 S C 1.729 176.285 174.600 -0.074 0.000 1.029 640 S CA 1.240 59.361 58.200 -0.132 0.000 0.978 640 S CB -0.729 62.495 63.200 0.041 0.000 0.833 640 S HN 0.408 nan 8.310 nan 0.000 0.466 641 F N 2.069 121.959 119.950 -0.101 0.000 2.102 641 F HA -0.110 4.419 4.527 0.004 0.000 0.298 641 F C 2.746 178.491 175.800 -0.091 0.000 1.105 641 F CA 1.203 59.169 58.000 -0.058 0.000 1.239 641 F CB -0.761 38.235 39.000 -0.007 0.000 0.991 641 F HN 0.179 nan 8.300 nan 0.000 0.474 642 Q N -0.525 119.321 119.800 0.077 0.000 2.084 642 Q HA -0.174 4.168 4.340 0.004 0.000 0.202 642 Q C 2.363 178.301 176.000 -0.103 0.000 0.978 642 Q CA 1.971 57.764 55.803 -0.017 0.000 0.844 642 Q CB -0.331 28.398 28.738 -0.015 0.000 0.898 642 Q HN 0.256 nan 8.270 nan 0.000 0.426 643 S N 0.799 116.365 115.700 -0.223 0.000 2.399 643 S HA -0.111 4.361 4.470 0.004 0.000 0.231 643 S C 0.837 175.326 174.600 -0.186 0.000 1.022 643 S CA 1.150 59.188 58.200 -0.270 0.000 0.983 643 S CB -0.041 62.850 63.200 -0.516 0.000 0.803 643 S HN 0.337 nan 8.310 nan 0.000 0.480 644 D N 0.583 120.881 120.400 -0.172 0.000 2.339 644 D HA 0.149 4.792 4.640 0.004 0.000 0.217 644 D C 0.139 176.375 176.300 -0.106 0.000 1.050 644 D CA 0.141 54.055 54.000 -0.143 0.000 0.856 644 D CB 0.039 40.728 40.800 -0.185 0.000 0.922 644 D HN 0.291 nan 8.370 nan 0.000 0.518 645 K N -0.513 119.837 120.400 -0.083 0.000 3.167 645 K HA -0.125 4.197 4.320 0.004 0.000 0.272 645 K C -0.750 175.825 176.600 -0.043 0.000 1.137 645 K CA 0.092 56.344 56.287 -0.058 0.000 0.800 645 K CB -1.742 30.723 32.500 -0.059 0.000 1.253 645 K HN 0.030 nan 8.250 nan 0.000 0.497 646 V N 1.504 121.407 119.914 -0.019 0.000 2.394 646 V HA 0.130 4.253 4.120 0.004 0.000 0.282 646 V C 0.843 177.020 176.094 0.139 0.000 1.031 646 V CA -0.552 61.770 62.300 0.037 0.000 0.881 646 V CB 1.783 33.569 31.823 -0.062 0.000 0.982 646 V HN 0.194 nan 8.190 nan 0.000 0.451 647 T N 6.773 121.368 114.554 0.069 0.000 2.871 647 T HA 0.376 4.728 4.350 0.004 0.000 0.296 647 T C -0.231 174.544 174.700 0.125 0.000 0.998 647 T CA 0.912 62.981 62.100 -0.053 0.000 1.162 647 T CB -0.012 68.660 68.868 -0.326 0.000 0.947 647 T HN 0.569 nan 8.240 nan 0.000 0.536 648 I N 2.545 123.139 120.570 0.040 0.000 2.984 648 I HA 0.658 4.831 4.170 0.004 0.000 0.303 648 I C -1.588 174.559 176.117 0.050 0.000 1.381 648 I CA -0.970 60.386 61.300 0.093 0.000 0.988 648 I CB 2.002 39.983 38.000 -0.031 0.000 1.307 648 I HN 0.429 nan 8.210 nan 0.000 0.460 649 V N 4.632 124.625 119.914 0.132 0.000 2.709 649 V HA 0.489 4.612 4.120 0.004 0.000 0.308 649 V C -1.251 174.896 176.094 0.088 0.000 1.062 649 V CA -0.309 62.068 62.300 0.128 0.000 0.901 649 V CB 2.211 34.185 31.823 0.253 0.000 1.003 649 V HN 0.883 nan 8.190 nan 0.000 0.425 650 D N 3.841 124.272 120.400 0.052 0.000 2.354 650 D HA 0.192 4.834 4.640 0.004 0.000 0.247 650 D C 1.229 177.533 176.300 0.007 0.000 1.138 650 D CA 0.175 54.187 54.000 0.021 0.000 0.958 650 D CB 0.471 41.254 40.800 -0.030 0.000 1.144 650 D HN 0.723 nan 8.370 nan 0.000 0.458 651 H N -0.389 118.627 119.070 -0.089 0.000 2.491 651 H HA -0.105 4.454 4.556 0.004 0.000 0.290 651 H C 0.904 176.152 175.328 -0.133 0.000 1.050 651 H CA 1.114 57.077 56.048 -0.141 0.000 1.309 651 H CB -0.471 29.154 29.762 -0.229 0.000 1.392 651 H HN 0.506 nan 8.280 nan 0.000 0.554 652 H N 0.566 119.471 119.070 -0.274 0.000 2.363 652 H HA -0.035 4.523 4.556 0.004 0.000 0.301 652 H C 2.335 177.651 175.328 -0.019 0.000 1.074 652 H CA 1.401 57.366 56.048 -0.138 0.000 1.354 652 H CB 0.068 29.712 29.762 -0.198 0.000 1.397 652 H HN 0.400 nan 8.280 nan 0.000 0.516 653 S N 0.392 116.158 115.700 0.110 0.000 2.395 653 S HA 0.003 4.476 4.470 0.004 0.000 0.225 653 S C 2.359 177.037 174.600 0.129 0.000 1.027 653 S CA 0.776 59.038 58.200 0.104 0.000 0.965 653 S CB -0.145 63.103 63.200 0.080 0.000 0.812 653 S HN 0.430 nan 8.310 nan 0.000 0.482 654 A N 1.048 123.948 122.820 0.132 0.000 1.930 654 A HA -0.055 4.268 4.320 0.004 0.000 0.217 654 A C 2.415 180.114 177.584 0.191 0.000 1.175 654 A CA 2.254 54.391 52.037 0.166 0.000 0.627 654 A CB -1.478 17.611 19.000 0.148 0.000 0.815 654 A HN 0.756 nan 8.150 nan 0.000 0.443 655 T N -1.856 112.796 114.554 0.162 0.000 2.851 655 T HA -0.114 4.238 4.350 0.004 0.000 0.262 655 T C 1.779 176.625 174.700 0.243 0.000 1.043 655 T CA 1.342 63.560 62.100 0.196 0.000 1.140 655 T CB -0.399 68.550 68.868 0.136 0.000 0.872 655 T HN 0.622 nan 8.240 nan 0.000 0.446 656 E N 1.398 121.709 120.200 0.184 0.000 2.049 656 E HA -0.185 4.167 4.350 0.004 0.000 0.198 656 E C 2.365 179.058 176.600 0.156 0.000 1.007 656 E CA 1.596 58.088 56.400 0.155 0.000 0.809 656 E CB -0.462 29.309 29.700 0.118 0.000 0.749 656 E HN 0.472 nan 8.360 nan 0.000 0.450 657 S N -0.129 115.672 115.700 0.168 0.000 2.365 657 S HA -0.195 4.278 4.470 0.004 0.000 0.225 657 S C 1.511 176.239 174.600 0.213 0.000 1.039 657 S CA 1.354 59.657 58.200 0.170 0.000 1.033 657 S CB -0.555 62.753 63.200 0.180 0.000 0.887 657 S HN 0.445 nan 8.310 nan 0.000 0.447 658 F N 1.991 122.020 119.950 0.132 0.000 2.171 658 F HA -0.097 4.432 4.527 0.004 0.000 0.300 658 F C 1.837 177.741 175.800 0.174 0.000 1.090 658 F CA 0.988 59.088 58.000 0.168 0.000 1.293 658 F CB -0.239 38.845 39.000 0.139 0.000 1.013 658 F HN 0.115 nan 8.300 nan 0.000 0.486 659 I N 0.606 121.215 120.570 0.065 0.000 2.226 659 I HA -0.261 3.912 4.170 0.004 0.000 0.245 659 I C 2.209 178.279 176.117 -0.078 0.000 1.100 659 I CA 1.411 62.693 61.300 -0.030 0.000 1.374 659 I CB -1.185 36.870 38.000 0.092 0.000 1.057 659 I HN 0.190 nan 8.210 nan 0.000 0.413 660 K N -0.376 120.021 120.400 -0.005 0.000 2.026 660 K HA -0.254 4.069 4.320 0.004 0.000 0.208 660 K C 2.191 178.786 176.600 -0.009 0.000 1.048 660 K CA 1.674 57.964 56.287 0.005 0.000 0.929 660 K CB -0.459 32.067 32.500 0.044 0.000 0.713 660 K HN 0.301 nan 8.250 nan 0.000 0.439 661 H N 0.969 119.972 119.070 -0.112 0.000 2.319 661 H HA -0.130 4.429 4.556 0.004 0.000 0.299 661 H C 2.015 177.237 175.328 -0.177 0.000 1.092 661 H CA 2.295 58.271 56.048 -0.120 0.000 1.302 661 H CB -0.106 29.591 29.762 -0.107 0.000 1.373 661 H HN 0.144 nan 8.280 nan 0.000 0.497 662 M N 0.034 119.321 119.600 -0.522 0.000 2.132 662 M HA -0.153 4.330 4.480 0.004 0.000 0.263 662 M C 1.942 178.169 176.300 -0.122 0.000 1.065 662 M CA 2.025 57.045 55.300 -0.467 0.000 1.122 662 M CB -0.054 32.224 32.600 -0.536 0.000 1.365 662 M HN 0.440 nan 8.290 nan 0.000 0.411 663 E N 0.494 120.619 120.200 -0.126 0.000 2.021 663 E HA -0.285 4.068 4.350 0.004 0.000 0.200 663 E C 1.733 178.329 176.600 -0.007 0.000 1.015 663 E CA 1.908 58.271 56.400 -0.062 0.000 0.824 663 E CB -0.496 29.163 29.700 -0.069 0.000 0.762 663 E HN 0.608 nan 8.360 nan 0.000 0.454 664 N N 0.846 119.522 118.700 -0.039 0.000 2.060 664 N HA -0.235 4.508 4.740 0.004 0.000 0.195 664 N C 1.706 177.200 175.510 -0.028 0.000 1.028 664 N CA 1.610 54.650 53.050 -0.016 0.000 0.861 664 N CB -0.009 38.483 38.487 0.008 0.000 1.029 664 N HN 0.107 nan 8.380 nan 0.000 0.428 665 E N -0.806 119.317 120.200 -0.129 0.000 2.130 665 E HA -0.212 4.141 4.350 0.004 0.000 0.196 665 E C 1.817 178.366 176.600 -0.085 0.000 0.998 665 E CA 1.062 57.362 56.400 -0.166 0.000 0.806 665 E CB -0.386 29.086 29.700 -0.380 0.000 0.738 665 E HN 0.599 nan 8.360 nan 0.000 0.459 666 Y N 0.716 120.951 120.300 -0.109 0.000 2.163 666 Y HA -0.172 4.381 4.550 0.005 0.000 0.288 666 Y C 2.667 178.544 175.900 -0.038 0.000 1.136 666 Y CA 1.347 59.417 58.100 -0.050 0.000 1.147 666 Y CB -0.230 38.206 38.460 -0.039 0.000 0.987 666 Y HN -0.069 nan 8.280 nan 0.000 0.509 667 R N -0.172 120.392 120.500 0.108 0.000 2.097 667 R HA -0.216 4.126 4.340 0.004 0.000 0.236 667 R C 2.519 178.833 176.300 0.024 0.000 1.135 667 R CA 2.125 58.255 56.100 0.049 0.000 0.934 667 R CB -1.205 29.112 30.300 0.028 0.000 0.846 667 R HN 0.595 nan 8.270 nan 0.000 0.431 668 C N -2.089 117.219 119.300 0.014 0.000 2.735 668 C HA 0.404 4.866 4.460 0.004 0.000 0.271 668 C C 2.122 177.110 174.990 -0.004 0.000 1.281 668 C CA -0.284 58.740 59.018 0.011 0.000 1.719 668 C CB -0.160 27.598 27.740 0.030 0.000 2.024 668 C HN 0.379 nan 8.230 nan 0.000 0.566 669 R N 0.051 120.532 120.500 -0.031 0.000 2.369 669 R HA 0.334 4.676 4.340 0.004 0.000 0.210 669 R C 1.593 177.847 176.300 -0.077 0.000 0.881 669 R CA 0.961 57.027 56.100 -0.056 0.000 1.031 669 R CB 0.423 30.670 30.300 -0.089 0.000 1.184 669 R HN 0.624 nan 8.270 nan 0.000 0.581 670 G N -0.183 108.567 108.800 -0.083 0.000 2.141 670 G HA2 -0.132 3.831 3.960 0.004 0.000 0.231 670 G HA3 -0.132 3.831 3.960 0.004 0.000 0.231 670 G C 0.093 174.862 174.900 -0.218 0.000 0.984 670 G CA -0.029 45.023 45.100 -0.081 0.000 0.660 670 G HN 0.787 nan 8.290 nan 0.000 0.525 671 G N -2.296 106.232 108.800 -0.452 0.000 2.328 671 G HA2 0.535 4.497 3.960 0.004 0.000 0.299 671 G HA3 0.535 4.497 3.960 0.004 0.000 0.299 671 G C -0.858 173.684 174.900 -0.597 0.000 1.435 671 G CA 0.329 44.935 45.100 -0.823 0.000 0.865 671 G HN 1.826 nan 8.290 nan 0.000 0.601 672 C N 2.746 121.707 119.300 -0.564 0.000 2.781 672 C HA 0.720 5.182 4.460 0.004 0.000 0.348 672 C C -2.428 172.447 174.990 -0.192 0.000 1.051 672 C CA -1.430 57.433 59.018 -0.258 0.000 1.347 672 C CB 0.814 28.450 27.740 -0.173 0.000 1.846 672 C HN 0.691 nan 8.230 nan 0.000 0.473 673 P HA 0.416 nan 4.420 nan 0.000 0.268 673 P C -0.637 176.551 177.300 -0.188 0.000 1.204 673 P CA 0.560 63.265 63.100 -0.658 0.000 0.768 673 P CB 1.195 32.333 31.700 -0.936 0.000 0.842 674 A N 2.107 124.878 122.820 -0.082 0.000 2.517 674 A HA 0.458 4.780 4.320 0.004 0.000 0.297 674 A C -1.382 176.272 177.584 0.117 0.000 1.050 674 A CA -0.502 51.604 52.037 0.114 0.000 0.694 674 A CB 1.357 20.552 19.000 0.325 0.000 1.277 674 A HN 0.450 nan 8.150 nan 0.000 0.400 675 D N 1.681 122.153 120.400 0.119 0.000 2.460 675 D HA 0.208 4.851 4.640 0.004 0.000 0.232 675 D C 0.684 177.159 176.300 0.292 0.000 1.079 675 D CA -0.529 53.577 54.000 0.177 0.000 0.864 675 D CB 0.414 41.264 40.800 0.085 0.000 1.048 675 D HN 0.587 nan 8.370 nan 0.000 0.523 676 W N 4.050 125.411 121.300 0.102 0.000 2.338 676 W HA -0.234 4.429 4.660 0.004 0.000 0.304 676 W C 1.530 178.100 176.519 0.086 0.000 1.212 676 W CA 1.044 58.435 57.345 0.077 0.000 1.264 676 W CB 0.086 29.568 29.460 0.036 0.000 1.142 676 W HN 0.283 nan 8.180 nan 0.000 0.512 677 V N -0.043 120.243 119.914 0.621 0.000 2.439 677 V HA -0.333 3.789 4.120 0.004 0.000 0.253 677 V C 1.438 177.646 176.094 0.190 0.000 1.074 677 V CA 2.254 64.826 62.300 0.454 0.000 1.076 677 V CB -0.830 31.256 31.823 0.440 0.000 0.664 677 V HN 0.376 nan 8.190 nan 0.000 0.461 678 W N -1.987 119.329 121.300 0.027 0.000 2.792 678 W HA 0.294 4.957 4.660 0.004 0.000 0.262 678 W C 2.122 178.561 176.519 -0.134 0.000 1.212 678 W CA -0.208 57.117 57.345 -0.033 0.000 1.433 678 W CB -0.037 29.426 29.460 0.005 0.000 1.004 678 W HN 0.032 nan 8.180 nan 0.000 0.608 679 I N 0.170 120.742 120.570 0.003 0.000 2.315 679 I HA -0.090 4.082 4.170 0.004 0.000 0.248 679 I C 0.659 176.604 176.117 -0.287 0.000 1.117 679 I CA 0.902 62.070 61.300 -0.219 0.000 1.404 679 I CB -1.500 36.295 38.000 -0.341 0.000 1.071 679 I HN -0.405 nan 8.210 nan 0.000 0.419 680 V N 4.297 123.948 119.914 -0.439 0.000 2.485 680 V HA 0.050 4.173 4.120 0.004 0.000 0.287 680 V C -1.824 174.103 176.094 -0.279 0.000 1.022 680 V CA -0.961 61.050 62.300 -0.481 0.000 1.067 680 V CB -0.032 31.218 31.823 -0.956 0.000 0.967 680 V HN 0.135 nan 8.190 nan 0.000 0.479 681 P HA 0.142 nan 4.420 nan 0.000 0.269 681 P C -1.931 175.246 177.300 -0.205 0.000 1.215 681 P CA -1.249 61.736 63.100 -0.191 0.000 0.780 681 P CB 0.017 31.607 31.700 -0.183 0.000 0.898 682 P HA 0.038 nan 4.420 nan 0.000 0.245 682 P C 0.024 177.214 177.300 -0.185 0.000 1.212 682 P CA 0.993 63.981 63.100 -0.187 0.000 0.774 682 P CB 0.122 31.710 31.700 -0.186 0.000 0.999 683 M N -4.498 114.950 119.600 -0.254 0.000 2.644 683 M HA 0.573 5.056 4.480 0.004 0.000 0.304 683 M C -0.034 176.146 176.300 -0.200 0.000 1.215 683 M CA -0.734 54.437 55.300 -0.214 0.000 0.871 683 M CB 1.963 34.423 32.600 -0.233 0.000 1.740 683 M HN -0.382 nan 8.290 nan 0.000 0.464 684 S N 0.056 115.695 115.700 -0.102 0.000 3.521 684 S HA -0.177 4.296 4.470 0.004 0.000 0.328 684 S C 1.133 175.701 174.600 -0.053 0.000 1.165 684 S CA 0.784 58.962 58.200 -0.036 0.000 0.941 684 S CB -2.093 61.155 63.200 0.079 0.000 0.951 684 S HN 1.237 nan 8.310 nan 0.000 0.539 685 G N 2.400 111.146 108.800 -0.090 0.000 2.719 685 G HA2 -0.372 3.591 3.960 0.004 0.000 0.219 685 G HA3 -0.372 3.591 3.960 0.004 0.000 0.219 685 G C 1.447 176.217 174.900 -0.216 0.000 1.234 685 G CA 1.797 46.855 45.100 -0.070 0.000 0.788 685 G HN 1.390 nan 8.290 nan 0.000 0.619 686 S N 0.752 116.039 115.700 -0.689 0.000 2.555 686 S HA 0.040 4.513 4.470 0.004 0.000 0.230 686 S C 2.113 176.659 174.600 -0.090 0.000 0.978 686 S CA 1.038 58.675 58.200 -0.939 0.000 0.934 686 S CB -0.412 61.951 63.200 -1.395 0.000 0.766 686 S HN 0.798 nan 8.310 nan 0.000 0.533 687 I N 0.308 120.875 120.570 -0.006 0.000 3.793 687 I HA 0.224 4.397 4.170 0.004 0.000 0.315 687 I C 0.508 176.749 176.117 0.206 0.000 1.275 687 I CA -0.171 61.202 61.300 0.122 0.000 1.214 687 I CB -0.487 37.585 38.000 0.121 0.000 1.018 687 I HN 0.227 nan 8.210 nan 0.000 0.439 688 T N -1.026 113.648 114.554 0.200 0.000 2.867 688 T HA 0.463 4.816 4.350 0.004 0.000 0.282 688 T C -1.680 173.189 174.700 0.282 0.000 1.000 688 T CA -1.935 60.299 62.100 0.222 0.000 1.042 688 T CB 1.680 70.635 68.868 0.144 0.000 0.973 688 T HN -0.041 nan 8.240 nan 0.000 0.465 689 P HA 0.032 nan 4.420 nan 0.000 0.241 689 P C 1.617 179.120 177.300 0.338 0.000 1.191 689 P CA 0.239 63.528 63.100 0.314 0.000 0.771 689 P CB -0.277 31.546 31.700 0.204 0.000 0.929 690 V N -3.996 116.073 119.914 0.259 0.000 2.667 690 V HA -0.159 3.964 4.120 0.004 0.000 0.252 690 V C 2.264 178.444 176.094 0.143 0.000 1.065 690 V CA 0.981 63.397 62.300 0.194 0.000 1.083 690 V CB -2.160 29.705 31.823 0.070 0.000 0.692 690 V HN -0.084 nan 8.190 nan 0.000 0.468 691 F N 1.592 121.537 119.950 -0.008 0.000 2.216 691 F HA -0.137 4.392 4.527 0.004 0.000 0.300 691 F C 2.384 178.304 175.800 0.200 0.000 1.085 691 F CA 2.078 60.069 58.000 -0.016 0.000 1.326 691 F CB -0.215 38.702 39.000 -0.138 0.000 1.027 691 F HN 0.267 nan 8.300 nan 0.000 0.497 692 H N -0.983 118.407 119.070 0.533 0.000 2.539 692 H HA 0.100 4.659 4.556 0.004 0.000 0.269 692 H C 0.249 175.827 175.328 0.417 0.000 0.980 692 H CA 0.136 56.464 56.048 0.467 0.000 1.152 692 H CB -0.024 29.991 29.762 0.422 0.000 1.407 692 H HN 0.239 nan 8.280 nan 0.000 0.564 693 Q N 2.063 122.146 119.800 0.472 0.000 2.368 693 Q HA 0.131 4.474 4.340 0.004 0.000 0.256 693 Q C -0.550 175.702 176.000 0.420 0.000 0.980 693 Q CA -0.359 55.674 55.803 0.383 0.000 0.887 693 Q CB 0.568 29.494 28.738 0.314 0.000 1.221 693 Q HN 0.230 nan 8.270 nan 0.000 0.458 694 E N 3.613 124.010 120.200 0.329 0.000 2.452 694 E HA 0.119 4.472 4.350 0.004 0.000 0.261 694 E C -0.486 176.262 176.600 0.247 0.000 0.987 694 E CA 0.615 57.164 56.400 0.248 0.000 0.926 694 E CB 0.611 30.440 29.700 0.214 0.000 0.934 694 E HN 0.598 nan 8.360 nan 0.000 0.452 695 M N 2.700 122.451 119.600 0.252 0.000 2.501 695 M HA 0.404 4.886 4.480 0.004 0.000 0.293 695 M C -1.035 175.391 176.300 0.210 0.000 1.192 695 M CA -0.670 54.792 55.300 0.270 0.000 0.886 695 M CB 1.740 34.545 32.600 0.342 0.000 1.710 695 M HN 0.221 nan 8.290 nan 0.000 0.457 696 L N 1.688 123.045 121.223 0.224 0.000 2.317 696 L HA 0.564 4.907 4.340 0.004 0.000 0.281 696 L C -0.530 176.391 176.870 0.085 0.000 1.024 696 L CA -0.498 54.465 54.840 0.203 0.000 0.810 696 L CB 1.661 43.917 42.059 0.328 0.000 1.240 696 L HN 0.736 nan 8.230 nan 0.000 0.427 697 N N 2.276 121.027 118.700 0.084 0.000 2.314 697 N HA 0.602 5.344 4.740 0.004 0.000 0.294 697 N C -1.740 173.809 175.510 0.066 0.000 1.029 697 N CA -0.377 52.646 53.050 -0.046 0.000 0.845 697 N CB 1.816 40.324 38.487 0.034 0.000 1.321 697 N HN 0.517 nan 8.380 nan 0.000 0.481 698 Y N -0.223 120.107 120.300 0.049 0.000 2.750 698 Y HA 0.469 5.022 4.550 0.004 0.000 0.335 698 Y C -1.386 174.527 175.900 0.022 0.000 1.252 698 Y CA -1.312 56.811 58.100 0.039 0.000 1.064 698 Y CB 0.809 39.303 38.460 0.056 0.000 1.321 698 Y HN 0.213 nan 8.280 nan 0.000 0.451 699 R N 1.821 122.469 120.500 0.247 0.000 2.246 699 R HA 0.635 4.977 4.340 0.004 0.000 0.332 699 R C -1.374 175.011 176.300 0.142 0.000 0.974 699 R CA -0.569 55.605 56.100 0.124 0.000 0.837 699 R CB 1.173 31.515 30.300 0.071 0.000 1.145 699 R HN 0.601 nan 8.270 nan 0.000 0.467 700 L N 2.108 123.392 121.223 0.103 0.000 2.331 700 L HA 0.534 4.876 4.340 0.004 0.000 0.275 700 L C 0.543 177.430 176.870 0.029 0.000 1.022 700 L CA -0.804 54.085 54.840 0.082 0.000 0.812 700 L CB 2.074 44.183 42.059 0.084 0.000 1.257 700 L HN 0.630 nan 8.230 nan 0.000 0.435 701 T N -0.730 113.846 114.554 0.036 0.000 2.888 701 T HA 0.580 4.933 4.350 0.004 0.000 0.284 701 T C -2.663 172.081 174.700 0.073 0.000 1.017 701 T CA -2.286 59.826 62.100 0.020 0.000 1.022 701 T CB 1.681 70.558 68.868 0.014 0.000 1.013 701 T HN 0.200 nan 8.240 nan 0.000 0.465 702 P HA 0.308 nan 4.420 nan 0.000 0.267 702 P C -0.580 176.628 177.300 -0.153 0.000 1.200 702 P CA -0.177 62.879 63.100 -0.074 0.000 0.772 702 P CB 0.490 32.138 31.700 -0.085 0.000 0.855 703 S N 0.746 116.304 115.700 -0.238 0.000 2.579 703 S HA 0.629 5.101 4.470 0.004 0.000 0.272 703 S C -1.198 173.167 174.600 -0.391 0.000 1.141 703 S CA -0.846 57.205 58.200 -0.249 0.000 0.843 703 S CB 0.719 63.845 63.200 -0.123 0.000 1.122 703 S HN 0.120 nan 8.310 nan 0.000 0.468 704 F N 1.694 121.551 119.950 -0.155 0.000 2.411 704 F HA 0.505 5.035 4.527 0.004 0.000 0.355 704 F C 1.026 176.679 175.800 -0.245 0.000 1.117 704 F CA -0.216 57.672 58.000 -0.186 0.000 1.139 704 F CB 1.052 39.903 39.000 -0.249 0.000 1.120 704 F HN 0.505 nan 8.300 nan 0.000 0.493 705 E N 2.446 122.615 120.200 -0.050 0.000 2.281 705 E HA 0.282 4.635 4.350 0.004 0.000 0.262 705 E C -1.140 175.320 176.600 -0.234 0.000 0.933 705 E CA -0.910 55.386 56.400 -0.173 0.000 0.809 705 E CB 1.755 31.417 29.700 -0.064 0.000 1.242 705 E HN 0.449 nan 8.360 nan 0.000 0.418 706 Y N 0.784 121.097 120.300 0.022 0.000 2.326 706 Y HA 0.128 4.681 4.550 0.004 0.000 0.333 706 Y C 0.992 176.883 175.900 -0.015 0.000 1.240 706 Y CA -0.072 58.029 58.100 0.002 0.000 1.365 706 Y CB 0.858 39.310 38.460 -0.015 0.000 1.289 706 Y HN 0.257 nan 8.280 nan 0.000 0.548 707 Q N 1.465 121.350 119.800 0.143 0.000 2.456 707 Q HA 0.617 4.960 4.340 0.004 0.000 0.283 707 Q C -3.030 172.936 176.000 -0.055 0.000 1.084 707 Q CA -2.495 53.322 55.803 0.024 0.000 0.801 707 Q CB 1.801 30.534 28.738 -0.008 0.000 1.434 707 Q HN 0.293 nan 8.270 nan 0.000 0.419 708 P HA 0.101 nan 4.420 nan 0.000 0.272 708 P C -0.802 176.280 177.300 -0.362 0.000 1.223 708 P CA -0.179 62.801 63.100 -0.200 0.000 0.784 708 P CB 0.401 31.994 31.700 -0.179 0.000 0.923 709 D N 2.909 122.974 120.400 -0.558 0.000 2.458 709 D HA -0.015 4.628 4.640 0.004 0.000 0.243 709 D C -1.234 174.372 176.300 -1.155 0.000 1.146 709 D CA -0.604 52.744 54.000 -1.086 0.000 0.877 709 D CB 0.582 40.345 40.800 -1.728 0.000 1.176 709 D HN 0.264 nan 8.370 nan 0.000 0.461 710 P HA -0.113 nan 4.420 nan 0.000 0.223 710 P C 1.325 178.079 177.300 -0.910 0.000 1.151 710 P CA 0.856 63.368 63.100 -0.979 0.000 0.787 710 P CB -0.129 30.761 31.700 -1.350 0.000 0.788 711 W N 0.012 120.867 121.300 -0.741 0.000 2.595 711 W HA 0.097 4.759 4.660 0.004 0.000 0.257 711 W C 1.310 177.831 176.519 0.004 0.000 1.267 711 W CA 0.239 57.432 57.345 -0.253 0.000 1.300 711 W CB -1.989 27.520 29.460 0.082 0.000 1.120 711 W HN -0.169 nan 8.180 nan 0.000 0.618 712 N N 0.468 119.004 118.700 -0.274 0.000 2.416 712 N HA -0.062 4.680 4.740 0.004 0.000 0.177 712 N C 1.609 177.086 175.510 -0.056 0.000 1.036 712 N CA 2.149 55.135 53.050 -0.106 0.000 0.901 712 N CB -0.369 37.985 38.487 -0.222 0.000 0.976 712 N HN 0.469 nan 8.380 nan 0.000 0.444 713 T N -3.606 110.880 114.554 -0.113 0.000 2.971 713 T HA 0.068 4.420 4.350 0.004 0.000 0.252 713 T C 0.559 175.253 174.700 -0.010 0.000 1.022 713 T CA -0.212 61.849 62.100 -0.066 0.000 0.980 713 T CB -0.157 68.644 68.868 -0.111 0.000 1.044 713 T HN 0.060 nan 8.240 nan 0.000 0.501 714 H N 1.470 120.478 119.070 -0.103 0.000 2.764 714 H HA 0.485 5.043 4.556 0.004 0.000 0.341 714 H C -0.633 174.649 175.328 -0.077 0.000 1.072 714 H CA -0.378 55.597 56.048 -0.120 0.000 1.444 714 H CB 0.642 30.313 29.762 -0.151 0.000 1.458 714 H HN 0.030 nan 8.280 nan 0.000 0.572 715 V N 7.123 126.560 119.914 -0.797 0.000 2.368 715 V HA 0.035 4.157 4.120 0.004 0.000 0.266 715 V C -0.385 175.198 176.094 -0.852 0.000 1.045 715 V CA -0.411 61.561 62.300 -0.547 0.000 0.899 715 V CB -0.236 31.428 31.823 -0.263 0.000 1.006 715 V HN 0.738 nan 8.190 nan 0.000 0.470 716 W N 5.117 126.220 121.300 -0.328 0.000 2.238 716 W HA 0.344 5.006 4.660 0.004 0.000 0.321 716 W C 1.267 177.749 176.519 -0.062 0.000 1.293 716 W CA -0.403 56.876 57.345 -0.110 0.000 1.204 716 W CB 0.738 30.218 29.460 0.033 0.000 1.167 716 W HN 0.498 nan 8.180 nan 0.000 0.553 717 K N 2.417 122.935 120.400 0.197 0.000 2.335 717 K HA 0.334 4.656 4.320 0.004 0.000 0.195 717 K C 0.930 177.612 176.600 0.137 0.000 1.058 717 K CA 0.567 56.923 56.287 0.114 0.000 0.988 717 K CB 0.307 32.841 32.500 0.058 0.000 0.880 717 K HN 0.725 nan 8.250 nan 0.000 0.513 718 G N 0.000 108.924 108.800 0.207 0.000 5.446 718 G HA2 0.000 3.963 3.960 0.004 0.000 0.244 718 G HA3 0.000 3.963 3.960 0.004 0.000 0.244 718 G CA 0.000 45.183 45.100 0.138 0.000 0.502 718 G HN 0.000 nan 8.290 nan 0.000 0.925