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 3nlw_1_B DATA FIRST_RESID 299 DATA SEQUENCE RFLKVKNWET DVVLTDTLHL KSTLETGCTE HICMGSIMLP XXXXXXXXXV DATA SEQUENCE RTKDQLFPLA KEFLDQYYSS IKRFGSKAHM DRLEEVNKEI ESTSTYQLKD DATA SEQUENCE TELIYGAKHA WRNASRCVGR IQWSKLQVFD ARDCTTAHGM FNYICNHVKY DATA SEQUENCE ATNKGNLRSA ITIFPQRTDG KHDFRVWNSQ LIRYAGYKQP DGSTLGDPAN DATA SEQUENCE VQFTEICIQQ GWKAPRGRFD VLPLLLQANG NDPELFQIPP ELVLEVPIRH DATA SEQUENCE PKFDWFKDLG LKWYGLPAVS NMLLEIGGLE FSACPFSGWY MGTEIGVRDY DATA SEQUENCE CDNSRYNILE EVAKKMDLDM RKTSSLWKDQ ALVEINIAVL YSFQSDKVTI DATA SEQUENCE VDHHSATESF IKHMENEYRC RGGCPADWVW IVPPMSGSIT PVFHQEMLNY DATA SEQUENCE RLTPSFEYQP DPWNTHVWKG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 299 R HA 0.000 nan 4.340 nan 0.000 0.208 299 R C 0.000 175.960 176.300 -0.566 0.000 0.893 299 R CA 0.000 55.850 56.100 -0.417 0.000 0.921 299 R CB 0.000 30.242 30.300 -0.097 0.000 0.687 300 F N 3.009 123.020 119.950 0.101 0.000 2.520 300 F HA 0.565 5.095 4.527 0.004 0.000 0.322 300 F C -0.237 175.613 175.800 0.084 0.000 1.103 300 F CA -0.820 57.251 58.000 0.117 0.000 0.926 300 F CB 1.753 40.790 39.000 0.062 0.000 1.154 300 F HN 0.057 nan 8.300 nan 0.000 0.453 301 L N 3.337 124.703 121.223 0.238 0.000 2.346 301 L HA 0.527 4.870 4.340 0.004 0.000 0.276 301 L C -0.643 176.308 176.870 0.136 0.000 1.006 301 L CA -0.857 54.033 54.840 0.083 0.000 0.817 301 L CB 2.125 44.100 42.059 -0.140 0.000 1.272 301 L HN 0.577 nan 8.230 nan 0.000 0.421 302 K N 2.566 123.021 120.400 0.091 0.000 2.159 302 K HA 0.622 4.944 4.320 0.004 0.000 0.266 302 K C -0.866 175.765 176.600 0.052 0.000 0.975 302 K CA -0.691 55.636 56.287 0.067 0.000 0.865 302 K CB 2.326 34.840 32.500 0.024 0.000 1.087 302 K HN 0.393 nan 8.250 nan 0.000 0.446 303 V N -0.642 119.285 119.914 0.022 0.000 2.628 303 V HA 0.557 4.680 4.120 0.004 0.000 0.306 303 V C -0.612 175.432 176.094 -0.083 0.000 1.045 303 V CA -0.950 61.351 62.300 0.003 0.000 0.905 303 V CB 1.578 33.420 31.823 0.031 0.000 0.997 303 V HN 0.726 nan 8.190 nan 0.000 0.436 304 K N 3.002 123.355 120.400 -0.077 0.000 2.259 304 K HA 0.420 4.743 4.320 0.004 0.000 0.252 304 K C -0.814 175.689 176.600 -0.162 0.000 0.936 304 K CA -0.701 55.444 56.287 -0.236 0.000 0.810 304 K CB 1.664 33.863 32.500 -0.502 0.000 1.143 304 K HN 0.918 nan 8.250 nan 0.000 0.427 305 N N 3.679 122.278 118.700 -0.168 0.000 2.422 305 N HA 0.084 4.827 4.740 0.004 0.000 0.266 305 N C -0.244 175.217 175.510 -0.081 0.000 1.007 305 N CA -0.240 52.808 53.050 -0.004 0.000 0.941 305 N CB 0.523 39.029 38.487 0.032 0.000 1.115 305 N HN 0.652 nan 8.380 nan 0.000 0.492 306 W N 2.023 123.405 121.300 0.136 0.000 3.047 306 W HA 0.147 4.809 4.660 0.003 0.000 0.250 306 W C 2.023 178.593 176.519 0.086 0.000 1.314 306 W CA -0.189 57.230 57.345 0.122 0.000 1.540 306 W CB 0.387 29.947 29.460 0.166 0.000 1.127 306 W HN 0.657 nan 8.180 nan 0.000 0.679 307 E N -0.270 120.054 120.200 0.206 0.000 2.127 307 E HA -0.112 4.240 4.350 0.004 0.000 0.191 307 E C 1.935 178.542 176.600 0.012 0.000 0.964 307 E CA 1.704 58.125 56.400 0.034 0.000 0.832 307 E CB 0.159 29.803 29.700 -0.093 0.000 0.790 307 E HN 0.222 nan 8.360 nan 0.000 0.465 308 T N -2.771 111.786 114.554 0.004 0.000 2.990 308 T HA 0.097 4.449 4.350 0.004 0.000 0.250 308 T C 0.361 175.025 174.700 -0.061 0.000 1.041 308 T CA 0.459 62.544 62.100 -0.024 0.000 1.010 308 T CB 0.308 69.164 68.868 -0.019 0.000 1.003 308 T HN 0.004 nan 8.240 nan 0.000 0.499 309 D N 0.171 120.507 120.400 -0.106 0.000 3.046 309 D HA -0.120 4.522 4.640 0.004 0.000 0.210 309 D C -0.162 176.039 176.300 -0.165 0.000 1.124 309 D CA 0.555 54.450 54.000 -0.175 0.000 0.986 309 D CB -2.076 38.643 40.800 -0.135 0.000 1.118 309 D HN 0.465 nan 8.370 nan 0.000 0.416 310 V N 1.116 120.952 119.914 -0.129 0.000 2.493 310 V HA 0.121 4.243 4.120 0.004 0.000 0.292 310 V C 0.971 176.968 176.094 -0.162 0.000 1.016 310 V CA -0.016 62.209 62.300 -0.125 0.000 1.097 310 V CB 1.364 33.127 31.823 -0.099 0.000 0.947 310 V HN -0.034 nan 8.190 nan 0.000 0.479 311 V N 7.268 127.089 119.914 -0.156 0.000 2.435 311 V HA 0.510 4.632 4.120 0.004 0.000 0.290 311 V C 0.015 176.015 176.094 -0.156 0.000 1.030 311 V CA -0.484 61.720 62.300 -0.160 0.000 0.881 311 V CB 1.562 33.301 31.823 -0.140 0.000 0.983 311 V HN 0.627 nan 8.190 nan 0.000 0.445 312 L N 3.288 124.391 121.223 -0.201 0.000 2.319 312 L HA 0.727 5.070 4.340 0.004 0.000 0.267 312 L C -0.052 176.798 176.870 -0.032 0.000 1.011 312 L CA -0.435 54.265 54.840 -0.234 0.000 0.818 312 L CB 2.446 44.057 42.059 -0.748 0.000 1.316 312 L HN 0.538 nan 8.230 nan 0.000 0.432 313 T N -0.067 114.583 114.554 0.159 0.000 2.812 313 T HA 0.236 4.588 4.350 0.004 0.000 0.282 313 T C -1.091 173.856 174.700 0.411 0.000 0.990 313 T CA -0.479 61.767 62.100 0.243 0.000 0.960 313 T CB 1.461 70.400 68.868 0.119 0.000 0.948 313 T HN 0.445 nan 8.240 nan 0.000 0.438 314 D N 2.218 122.856 120.400 0.398 0.000 2.303 314 D HA 0.266 4.908 4.640 0.004 0.000 0.236 314 D C 0.835 177.325 176.300 0.317 0.000 1.068 314 D CA -0.390 53.792 54.000 0.303 0.000 0.830 314 D CB 1.709 42.694 40.800 0.309 0.000 1.109 314 D HN 0.616 nan 8.370 nan 0.000 0.496 315 T N 1.097 115.743 114.554 0.153 0.000 2.969 315 T HA -0.034 4.318 4.350 0.004 0.000 0.250 315 T C 1.871 176.430 174.700 -0.235 0.000 1.021 315 T CA -0.226 61.861 62.100 -0.022 0.000 1.003 315 T CB 0.127 69.005 68.868 0.018 0.000 1.040 315 T HN 0.248 nan 8.240 nan 0.000 0.492 316 L N 3.235 124.372 121.223 -0.144 0.000 2.187 316 L HA -0.117 4.226 4.340 0.004 0.000 0.213 316 L C 2.567 179.215 176.870 -0.372 0.000 1.100 316 L CA 1.827 56.560 54.840 -0.178 0.000 0.765 316 L CB -0.914 41.115 42.059 -0.051 0.000 0.904 316 L HN 0.584 nan 8.230 nan 0.000 0.437 317 H N -1.350 117.348 119.070 -0.619 0.000 2.518 317 H HA -0.140 4.418 4.556 0.004 0.000 0.289 317 H C 1.912 176.923 175.328 -0.529 0.000 1.051 317 H CA 1.440 56.818 56.048 -1.116 0.000 1.280 317 H CB -0.668 28.492 29.762 -1.002 0.000 1.380 317 H HN 0.442 nan 8.280 nan 0.000 0.566 318 L N 0.504 121.167 121.223 -0.934 0.000 2.275 318 L HA -0.080 4.262 4.340 0.004 0.000 0.215 318 L C 2.008 178.693 176.870 -0.309 0.000 1.119 318 L CA 0.870 55.360 54.840 -0.583 0.000 0.790 318 L CB -0.145 41.582 42.059 -0.554 0.000 0.919 318 L HN 0.082 nan 8.230 nan 0.000 0.443 319 K N -0.249 119.993 120.400 -0.263 0.000 2.444 319 K HA 0.114 4.436 4.320 0.004 0.000 0.193 319 K C 0.870 177.422 176.600 -0.080 0.000 1.024 319 K CA 0.086 56.291 56.287 -0.138 0.000 1.077 319 K CB 0.188 32.628 32.500 -0.100 0.000 0.833 319 K HN 0.146 nan 8.250 nan 0.000 0.517 320 S N 1.210 116.847 115.700 -0.104 0.000 2.548 320 S HA 0.110 4.582 4.470 0.004 0.000 0.277 320 S C 1.140 175.738 174.600 -0.003 0.000 1.315 320 S CA 0.028 58.225 58.200 -0.005 0.000 1.050 320 S CB 0.870 64.088 63.200 0.030 0.000 0.918 320 S HN 0.393 nan 8.310 nan 0.000 0.497 321 T N 3.454 118.022 114.554 0.023 0.000 3.098 321 T HA 0.307 4.659 4.350 0.004 0.000 0.246 321 T C 0.866 175.582 174.700 0.026 0.000 0.983 321 T CA -0.320 61.790 62.100 0.015 0.000 1.094 321 T CB -0.624 68.252 68.868 0.013 0.000 1.035 321 T HN 0.531 nan 8.240 nan 0.000 0.456 322 L N 2.048 123.292 121.223 0.034 0.000 2.499 322 L HA 0.273 4.615 4.340 0.004 0.000 0.281 322 L C 0.454 177.350 176.870 0.043 0.000 1.234 322 L CA 0.018 54.878 54.840 0.034 0.000 0.839 322 L CB 0.125 42.201 42.059 0.028 0.000 1.104 322 L HN 0.343 nan 8.230 nan 0.000 0.500 323 E N -0.301 119.922 120.200 0.037 0.000 2.283 323 E HA 0.123 4.475 4.350 0.004 0.000 0.271 323 E C 0.608 177.235 176.600 0.045 0.000 1.031 323 E CA -0.030 56.395 56.400 0.041 0.000 0.868 323 E CB 1.510 31.230 29.700 0.034 0.000 1.094 323 E HN 0.715 nan 8.360 nan 0.000 0.401 324 T N -0.975 113.610 114.554 0.051 0.000 2.978 324 T HA 0.149 4.502 4.350 0.004 0.000 0.262 324 T C 1.406 176.133 174.700 0.045 0.000 1.063 324 T CA 0.636 62.767 62.100 0.052 0.000 1.140 324 T CB 0.088 68.993 68.868 0.061 0.000 0.886 324 T HN 0.768 nan 8.240 nan 0.000 0.470 325 G N 0.295 109.120 108.800 0.042 0.000 2.284 325 G HA2 -0.221 3.741 3.960 0.004 0.000 0.216 325 G HA3 -0.221 3.741 3.960 0.004 0.000 0.216 325 G C 0.349 175.274 174.900 0.041 0.000 1.009 325 G CA -0.229 44.896 45.100 0.041 0.000 0.625 325 G HN 0.760 nan 8.290 nan 0.000 0.501 326 C N 1.864 121.189 119.300 0.041 0.000 2.520 326 C HA 0.831 5.294 4.460 0.004 0.000 0.376 326 C C 1.192 176.204 174.990 0.037 0.000 1.268 326 C CA 0.703 59.743 59.018 0.038 0.000 2.414 326 C CB 0.857 28.617 27.740 0.034 0.000 2.521 326 C HN 1.023 nan 8.230 nan 0.000 0.618 327 T N -1.285 113.291 114.554 0.037 0.000 2.693 327 T HA 0.377 4.730 4.350 0.004 0.000 0.278 327 T C 0.357 175.055 174.700 -0.005 0.000 0.994 327 T CA -0.429 61.693 62.100 0.036 0.000 1.033 327 T CB 0.845 69.760 68.868 0.079 0.000 1.342 327 T HN 0.512 nan 8.240 nan 0.000 0.538 328 E N -0.588 119.582 120.200 -0.049 0.000 2.409 328 E HA 0.042 4.394 4.350 0.004 0.000 0.198 328 E C 1.112 177.509 176.600 -0.337 0.000 1.024 328 E CA 1.059 57.337 56.400 -0.203 0.000 0.861 328 E CB -0.213 29.311 29.700 -0.292 0.000 0.788 328 E HN 0.720 nan 8.360 nan 0.000 0.521 329 H N -1.571 117.503 119.070 0.006 0.000 2.885 329 H HA 0.419 4.977 4.556 0.004 0.000 0.260 329 H C -0.224 175.106 175.328 0.005 0.000 0.985 329 H CA -0.053 55.998 56.048 0.005 0.000 1.210 329 H CB 1.343 31.108 29.762 0.005 0.000 1.466 329 H HN -0.026 nan 8.280 nan 0.000 0.493 330 I N 0.380 121.005 120.570 0.090 0.000 2.644 330 I HA 0.229 4.402 4.170 0.004 0.000 0.291 330 I C -1.387 174.751 176.117 0.035 0.000 1.180 330 I CA -0.965 60.370 61.300 0.059 0.000 1.040 330 I CB 1.586 39.624 38.000 0.063 0.000 1.255 330 I HN 0.109 nan 8.210 nan 0.000 0.422 331 C N 7.919 127.233 119.300 0.023 0.000 2.273 331 C HA 0.524 4.987 4.460 0.004 0.000 0.328 331 C C 0.822 175.829 174.990 0.028 0.000 1.275 331 C CA -0.561 58.468 59.018 0.019 0.000 1.704 331 C CB 0.470 28.212 27.740 0.004 0.000 2.326 331 C HN 0.805 nan 8.230 nan 0.000 0.517 332 M N 4.990 124.612 119.600 0.037 0.000 2.655 332 M HA 0.188 4.671 4.480 0.004 0.000 0.311 332 M C 1.755 178.090 176.300 0.058 0.000 1.229 332 M CA 0.114 55.441 55.300 0.045 0.000 0.972 332 M CB -0.280 32.347 32.600 0.045 0.000 1.366 332 M HN 1.006 nan 8.290 nan 0.000 0.500 333 G N 1.323 110.156 108.800 0.055 0.000 2.479 333 G HA2 -0.194 3.768 3.960 0.004 0.000 0.220 333 G HA3 -0.194 3.768 3.960 0.004 0.000 0.220 333 G C 1.428 176.398 174.900 0.115 0.000 1.115 333 G CA 1.365 46.511 45.100 0.076 0.000 0.757 333 G HN 0.588 nan 8.290 nan 0.000 0.560 334 S N -0.312 115.450 115.700 0.103 0.000 2.557 334 S HA 0.358 4.830 4.470 0.004 0.000 0.223 334 S C 0.606 175.285 174.600 0.132 0.000 0.969 334 S CA -0.637 57.643 58.200 0.134 0.000 0.927 334 S CB 0.108 63.369 63.200 0.101 0.000 0.806 334 S HN 0.001 nan 8.310 nan 0.000 0.489 335 I N 2.511 123.147 120.570 0.109 0.000 2.471 335 I HA 0.226 4.398 4.170 0.004 0.000 0.286 335 I C 1.416 177.608 176.117 0.124 0.000 1.079 335 I CA -0.144 61.213 61.300 0.095 0.000 1.398 335 I CB 0.525 38.564 38.000 0.066 0.000 1.403 335 I HN 0.314 nan 8.210 nan 0.000 0.530 336 M N 6.981 126.655 119.600 0.124 0.000 2.099 336 M HA -0.017 4.465 4.480 0.004 0.000 0.262 336 M C 0.341 176.667 176.300 0.043 0.000 1.067 336 M CA 2.066 57.456 55.300 0.150 0.000 1.124 336 M CB 0.161 32.832 32.600 0.118 0.000 1.353 336 M HN 0.466 nan 8.290 nan 0.000 0.410 337 L N 1.180 122.402 121.223 -0.002 0.000 2.457 337 L HA 0.426 4.769 4.340 0.004 0.000 0.252 337 L C -2.132 174.753 176.870 0.025 0.000 1.132 337 L CA -1.903 52.922 54.840 -0.025 0.000 0.938 337 L CB 0.089 42.085 42.059 -0.105 0.000 1.246 337 L HN 0.137 nan 8.230 nan 0.000 0.476 349 R N 0.505 121.007 120.500 0.004 0.000 2.604 349 R HA 0.704 5.046 4.340 0.004 0.000 0.287 349 R C 0.071 176.384 176.300 0.023 0.000 0.970 349 R CA -0.207 55.901 56.100 0.013 0.000 0.946 349 R CB 1.949 32.256 30.300 0.012 0.000 1.127 349 R HN 0.417 nan 8.270 nan 0.000 0.473 350 T N 1.915 116.485 114.554 0.028 0.000 2.868 350 T HA 0.109 4.461 4.350 0.004 0.000 0.292 350 T C 1.239 175.967 174.700 0.048 0.000 1.028 350 T CA -0.579 61.541 62.100 0.033 0.000 1.059 350 T CB 1.084 69.969 68.868 0.029 0.000 0.991 350 T HN 0.425 nan 8.240 nan 0.000 0.531 351 K N 0.807 121.236 120.400 0.048 0.000 2.097 351 K HA -0.174 4.148 4.320 0.004 0.000 0.206 351 K C 1.965 178.612 176.600 0.078 0.000 1.049 351 K CA 1.721 58.047 56.287 0.064 0.000 0.933 351 K CB -0.162 32.363 32.500 0.042 0.000 0.717 351 K HN 0.722 nan 8.250 nan 0.000 0.442 352 D N 1.489 121.923 120.400 0.057 0.000 2.104 352 D HA -0.210 4.433 4.640 0.004 0.000 0.194 352 D C 1.969 178.313 176.300 0.074 0.000 0.994 352 D CA 1.594 55.630 54.000 0.060 0.000 0.830 352 D CB 0.084 40.907 40.800 0.039 0.000 0.959 352 D HN 0.338 nan 8.370 nan 0.000 0.452 353 Q N -0.733 119.104 119.800 0.062 0.000 2.389 353 Q HA -0.019 4.324 4.340 0.004 0.000 0.204 353 Q C 2.060 178.102 176.000 0.071 0.000 0.944 353 Q CA 0.302 56.139 55.803 0.057 0.000 0.908 353 Q CB -0.114 28.648 28.738 0.040 0.000 1.002 353 Q HN 0.320 nan 8.270 nan 0.000 0.493 354 L N 0.306 121.586 121.223 0.095 0.000 2.068 354 L HA 0.027 4.370 4.340 0.004 0.000 0.204 354 L C 2.075 179.021 176.870 0.127 0.000 1.076 354 L CA 1.413 56.324 54.840 0.119 0.000 0.753 354 L CB -0.716 41.429 42.059 0.143 0.000 0.910 354 L HN 0.166 nan 8.230 nan 0.000 0.439 355 F N 1.725 121.682 119.950 0.011 0.000 2.126 355 F HA -0.093 4.436 4.527 0.004 0.000 0.299 355 F C -0.575 175.222 175.800 -0.006 0.000 1.096 355 F CA 1.492 59.476 58.000 -0.026 0.000 1.255 355 F CB -1.603 37.372 39.000 -0.041 0.000 0.997 355 F HN 0.168 nan 8.300 nan 0.000 0.479 356 P HA -0.206 nan 4.420 nan 0.000 0.216 356 P C 2.053 179.285 177.300 -0.115 0.000 1.153 356 P CA 1.842 64.881 63.100 -0.101 0.000 0.858 356 P CB -0.266 31.443 31.700 0.014 0.000 0.789 357 L N -1.009 120.188 121.223 -0.044 0.000 2.093 357 L HA -0.087 4.255 4.340 0.004 0.000 0.208 357 L C 2.723 179.609 176.870 0.026 0.000 1.085 357 L CA 1.426 56.273 54.840 0.012 0.000 0.755 357 L CB -1.234 40.852 42.059 0.044 0.000 0.904 357 L HN -0.073 nan 8.230 nan 0.000 0.435 358 A N 0.380 123.159 122.820 -0.069 0.000 1.873 358 A HA -0.241 4.081 4.320 0.004 0.000 0.215 358 A C 2.408 179.899 177.584 -0.155 0.000 1.186 358 A CA 1.908 53.893 52.037 -0.087 0.000 0.616 358 A CB -0.452 18.294 19.000 -0.423 0.000 0.823 358 A HN 0.310 nan 8.150 nan 0.000 0.442 359 K N -0.280 119.836 120.400 -0.474 0.000 2.032 359 K HA -0.234 4.089 4.320 0.004 0.000 0.209 359 K C 2.140 178.675 176.600 -0.108 0.000 1.048 359 K CA 1.808 57.845 56.287 -0.417 0.000 0.927 359 K CB -0.211 31.910 32.500 -0.632 0.000 0.712 359 K HN 0.596 nan 8.250 nan 0.000 0.441 360 E N -0.232 119.939 120.200 -0.049 0.000 2.051 360 E HA -0.222 4.130 4.350 0.004 0.000 0.192 360 E C 1.948 178.610 176.600 0.104 0.000 0.991 360 E CA 1.381 57.806 56.400 0.042 0.000 0.799 360 E CB -0.225 29.503 29.700 0.046 0.000 0.748 360 E HN 0.374 nan 8.360 nan 0.000 0.449 361 F N 1.448 121.412 119.950 0.024 0.000 2.095 361 F HA -0.176 4.353 4.527 0.004 0.000 0.298 361 F C 2.037 177.897 175.800 0.100 0.000 1.104 361 F CA 1.418 59.464 58.000 0.076 0.000 1.232 361 F CB -0.331 38.726 39.000 0.095 0.000 0.987 361 F HN -0.015 nan 8.300 nan 0.000 0.475 362 L N -0.156 120.996 121.223 -0.118 0.000 2.109 362 L HA -0.170 4.173 4.340 0.004 0.000 0.207 362 L C 2.143 179.001 176.870 -0.020 0.000 1.086 362 L CA 1.123 55.903 54.840 -0.100 0.000 0.760 362 L CB -0.887 41.245 42.059 0.121 0.000 0.910 362 L HN 0.068 nan 8.230 nan 0.000 0.437 363 D N 0.034 120.471 120.400 0.062 0.000 2.123 363 D HA -0.216 4.426 4.640 0.004 0.000 0.196 363 D C 2.257 178.590 176.300 0.055 0.000 0.992 363 D CA 1.193 55.289 54.000 0.161 0.000 0.833 363 D CB -0.158 40.835 40.800 0.323 0.000 0.954 363 D HN 0.374 nan 8.370 nan 0.000 0.455 364 Q N -0.818 118.947 119.800 -0.060 0.000 2.050 364 Q HA -0.197 4.145 4.340 0.004 0.000 0.202 364 Q C 2.126 177.924 176.000 -0.337 0.000 0.980 364 Q CA 1.200 56.933 55.803 -0.117 0.000 0.840 364 Q CB -0.249 28.465 28.738 -0.041 0.000 0.898 364 Q HN 0.382 nan 8.270 nan 0.000 0.424 365 Y N -0.049 119.791 120.300 -0.767 0.000 2.097 365 Y HA -0.311 4.241 4.550 0.004 0.000 0.282 365 Y C 1.766 177.193 175.900 -0.789 0.000 1.152 365 Y CA 1.706 59.083 58.100 -1.204 0.000 1.136 365 Y CB -0.550 37.126 38.460 -1.307 0.000 0.975 365 Y HN 0.110 nan 8.280 nan 0.000 0.498 366 Y N -0.075 119.808 120.300 -0.695 0.000 2.224 366 Y HA -0.227 4.325 4.550 0.004 0.000 0.289 366 Y C 2.800 178.446 175.900 -0.424 0.000 1.146 366 Y CA 1.778 59.464 58.100 -0.690 0.000 1.182 366 Y CB -0.594 37.292 38.460 -0.956 0.000 0.983 366 Y HN 0.108 nan 8.280 nan 0.000 0.524 367 S N -0.492 115.141 115.700 -0.111 0.000 2.356 367 S HA -0.254 4.218 4.470 0.004 0.000 0.223 367 S C 2.305 176.799 174.600 -0.176 0.000 1.032 367 S CA 1.497 59.655 58.200 -0.071 0.000 1.005 367 S CB -0.749 62.398 63.200 -0.089 0.000 0.867 367 S HN 0.662 nan 8.310 nan 0.000 0.449 368 S N 2.751 118.282 115.700 -0.281 0.000 2.383 368 S HA -0.126 4.347 4.470 0.004 0.000 0.229 368 S C 1.727 176.178 174.600 -0.247 0.000 1.030 368 S CA 1.372 59.445 58.200 -0.211 0.000 1.002 368 S CB -0.939 62.162 63.200 -0.165 0.000 0.829 368 S HN 0.727 nan 8.310 nan 0.000 0.467 369 I N -1.997 118.304 120.570 -0.449 0.000 3.749 369 I HA 0.343 4.516 4.170 0.004 0.000 0.314 369 I C 0.030 176.026 176.117 -0.202 0.000 1.267 369 I CA -0.348 60.737 61.300 -0.358 0.000 1.169 369 I CB -0.645 37.025 38.000 -0.550 0.000 1.009 369 I HN 0.034 nan 8.210 nan 0.000 0.444 370 K N 1.858 122.173 120.400 -0.140 0.000 3.096 370 K HA -0.153 4.169 4.320 0.004 0.000 0.266 370 K C -0.156 176.437 176.600 -0.012 0.000 1.043 370 K CA 0.358 56.612 56.287 -0.055 0.000 0.758 370 K CB -1.103 31.372 32.500 -0.042 0.000 1.260 370 K HN 0.533 nan 8.250 nan 0.000 0.481 371 R N 0.068 120.574 120.500 0.011 0.000 2.615 371 R HA 0.143 4.486 4.340 0.004 0.000 0.448 371 R C -0.236 176.155 176.300 0.151 0.000 1.009 371 R CA -0.415 55.741 56.100 0.092 0.000 1.111 371 R CB -0.066 30.319 30.300 0.141 0.000 1.461 371 R HN 0.180 nan 8.270 nan 0.000 0.587 372 F N 1.317 121.269 119.950 0.003 0.000 2.538 372 F HA 0.265 4.795 4.527 0.004 0.000 0.371 372 F C 1.460 177.359 175.800 0.165 0.000 1.087 372 F CA 1.770 59.808 58.000 0.064 0.000 1.250 372 F CB 0.729 39.735 39.000 0.010 0.000 1.110 372 F HN 0.556 nan 8.300 nan 0.000 0.570 373 G N 3.191 111.917 108.800 -0.123 0.000 2.184 373 G HA2 -0.312 3.651 3.960 0.004 0.000 0.264 373 G HA3 -0.312 3.651 3.960 0.004 0.000 0.264 373 G C 0.343 175.172 174.900 -0.119 0.000 0.975 373 G CA 0.379 45.330 45.100 -0.248 0.000 0.642 373 G HN 1.171 nan 8.290 nan 0.000 0.536 374 S N -0.568 115.110 115.700 -0.036 0.000 2.596 374 S HA 0.418 4.890 4.470 0.004 0.000 0.260 374 S C 1.419 175.963 174.600 -0.095 0.000 1.336 374 S CA 0.663 58.843 58.200 -0.033 0.000 0.993 374 S CB 1.515 64.728 63.200 0.022 0.000 0.923 374 S HN 0.468 nan 8.310 nan 0.000 0.567 375 K N 0.653 121.013 120.400 -0.066 0.000 2.063 375 K HA -0.153 4.169 4.320 0.004 0.000 0.208 375 K C 2.297 178.847 176.600 -0.084 0.000 1.048 375 K CA 1.377 57.618 56.287 -0.076 0.000 0.928 375 K CB -0.899 31.576 32.500 -0.042 0.000 0.713 375 K HN 0.768 nan 8.250 nan 0.000 0.442 376 A N 0.436 123.232 122.820 -0.041 0.000 1.902 376 A HA -0.237 4.085 4.320 0.004 0.000 0.217 376 A C 2.008 179.462 177.584 -0.217 0.000 1.181 376 A CA 1.802 53.831 52.037 -0.013 0.000 0.623 376 A CB -0.919 18.166 19.000 0.142 0.000 0.818 376 A HN 0.615 nan 8.150 nan 0.000 0.443 377 H N -1.356 117.327 119.070 -0.644 0.000 2.290 377 H HA -0.141 4.417 4.556 0.004 0.000 0.298 377 H C 2.071 177.023 175.328 -0.627 0.000 1.087 377 H CA 1.602 56.924 56.048 -1.210 0.000 1.291 377 H CB -0.071 29.117 29.762 -0.957 0.000 1.369 377 H HN 0.321 nan 8.280 nan 0.000 0.492 378 M N 0.892 120.239 119.600 -0.421 0.000 2.117 378 M HA -0.152 4.330 4.480 0.004 0.000 0.262 378 M C 1.664 177.840 176.300 -0.206 0.000 1.065 378 M CA 1.159 56.240 55.300 -0.363 0.000 1.114 378 M CB -0.771 31.660 32.600 -0.281 0.000 1.361 378 M HN 0.358 nan 8.290 nan 0.000 0.408 379 D N -0.378 119.934 120.400 -0.147 0.000 2.117 379 D HA -0.146 4.497 4.640 0.004 0.000 0.198 379 D C 2.110 178.383 176.300 -0.044 0.000 0.982 379 D CA 1.040 54.994 54.000 -0.076 0.000 0.828 379 D CB -0.282 40.492 40.800 -0.043 0.000 0.967 379 D HN 0.147 nan 8.370 nan 0.000 0.464 380 R N 0.867 121.339 120.500 -0.048 0.000 2.081 380 R HA -0.022 4.321 4.340 0.004 0.000 0.235 380 R C 2.334 178.648 176.300 0.024 0.000 1.131 380 R CA 0.915 57.031 56.100 0.027 0.000 0.960 380 R CB -0.812 29.553 30.300 0.108 0.000 0.856 380 R HN 0.182 nan 8.270 nan 0.000 0.436 381 L N 0.120 121.329 121.223 -0.024 0.000 2.012 381 L HA -0.182 4.161 4.340 0.004 0.000 0.210 381 L C 2.571 179.496 176.870 0.091 0.000 1.073 381 L CA 2.037 56.903 54.840 0.043 0.000 0.748 381 L CB -0.667 41.377 42.059 -0.026 0.000 0.891 381 L HN 0.404 nan 8.230 nan 0.000 0.431 382 E N 0.337 120.535 120.200 -0.003 0.000 2.038 382 E HA -0.303 4.049 4.350 0.004 0.000 0.195 382 E C 2.120 178.710 176.600 -0.016 0.000 1.000 382 E CA 1.654 58.035 56.400 -0.031 0.000 0.803 382 E CB -0.001 29.666 29.700 -0.055 0.000 0.750 382 E HN 0.450 nan 8.360 nan 0.000 0.448 383 E N -0.047 120.156 120.200 0.004 0.000 2.070 383 E HA -0.205 4.148 4.350 0.004 0.000 0.197 383 E C 2.117 178.738 176.600 0.035 0.000 1.004 383 E CA 1.617 58.030 56.400 0.021 0.000 0.805 383 E CB 0.048 29.772 29.700 0.039 0.000 0.744 383 E HN 0.150 nan 8.360 nan 0.000 0.451 384 V N 1.887 121.826 119.914 0.041 0.000 2.295 384 V HA -0.295 3.827 4.120 0.004 0.000 0.246 384 V C 2.455 178.570 176.094 0.035 0.000 1.049 384 V CA 2.118 64.412 62.300 -0.011 0.000 1.024 384 V CB -0.922 30.795 31.823 -0.176 0.000 0.648 384 V HN 0.462 nan 8.190 nan 0.000 0.447 385 N N 0.058 118.820 118.700 0.103 0.000 2.061 385 N HA -0.275 4.467 4.740 0.004 0.000 0.193 385 N C 1.970 177.400 175.510 -0.133 0.000 1.030 385 N CA 1.794 54.750 53.050 -0.158 0.000 0.856 385 N CB -0.064 38.129 38.487 -0.490 0.000 1.023 385 N HN 0.478 nan 8.380 nan 0.000 0.424 386 K N 0.613 120.965 120.400 -0.080 0.000 2.057 386 K HA -0.157 4.165 4.320 0.004 0.000 0.207 386 K C 2.011 178.603 176.600 -0.012 0.000 1.049 386 K CA 1.142 57.397 56.287 -0.054 0.000 0.931 386 K CB -0.116 32.363 32.500 -0.035 0.000 0.714 386 K HN 0.313 nan 8.250 nan 0.000 0.440 387 E N 0.885 121.099 120.200 0.024 0.000 2.077 387 E HA -0.177 4.176 4.350 0.004 0.000 0.193 387 E C 1.973 178.619 176.600 0.076 0.000 0.989 387 E CA 0.966 57.405 56.400 0.065 0.000 0.800 387 E CB 0.024 29.796 29.700 0.119 0.000 0.746 387 E HN 0.220 nan 8.360 nan 0.000 0.452 388 I N 1.475 122.093 120.570 0.080 0.000 2.127 388 I HA -0.312 3.861 4.170 0.004 0.000 0.241 388 I C 2.722 178.863 176.117 0.040 0.000 1.075 388 I CA 1.768 63.123 61.300 0.093 0.000 1.334 388 I CB -0.601 37.469 38.000 0.116 0.000 1.040 388 I HN 0.280 nan 8.210 nan 0.000 0.405 389 E N 0.578 120.774 120.200 -0.008 0.000 2.204 389 E HA -0.261 4.091 4.350 0.004 0.000 0.195 389 E C 2.107 178.702 176.600 -0.008 0.000 0.990 389 E CA 1.826 58.211 56.400 -0.025 0.000 0.821 389 E CB -0.152 29.508 29.700 -0.066 0.000 0.750 389 E HN 0.435 nan 8.360 nan 0.000 0.477 390 S N 0.021 115.722 115.700 0.001 0.000 2.441 390 S HA -0.043 4.429 4.470 0.004 0.000 0.224 390 S C 2.047 176.656 174.600 0.015 0.000 1.043 390 S CA 1.166 59.369 58.200 0.005 0.000 0.948 390 S CB 0.017 63.220 63.200 0.004 0.000 0.810 390 S HN 0.485 nan 8.310 nan 0.000 0.504 391 T N -3.072 111.499 114.554 0.029 0.000 3.010 391 T HA 0.341 4.694 4.350 0.004 0.000 0.257 391 T C 0.820 175.541 174.700 0.034 0.000 1.020 391 T CA 0.920 63.038 62.100 0.030 0.000 0.938 391 T CB 0.062 68.953 68.868 0.038 0.000 1.049 391 T HN 0.415 nan 8.240 nan 0.000 0.522 392 S N -0.530 115.196 115.700 0.044 0.000 2.857 392 S HA -0.164 4.309 4.470 0.004 0.000 0.268 392 S C 0.237 174.881 174.600 0.073 0.000 1.297 392 S CA 1.491 59.720 58.200 0.049 0.000 1.280 392 S CB -1.721 61.497 63.200 0.030 0.000 1.562 392 S HN 1.057 nan 8.310 nan 0.000 0.661 393 T N -1.094 113.519 114.554 0.099 0.000 2.618 393 T HA 0.720 5.072 4.350 0.004 0.000 0.293 393 T C -1.874 172.980 174.700 0.257 0.000 1.093 393 T CA 0.103 62.282 62.100 0.131 0.000 1.061 393 T CB 1.499 70.378 68.868 0.018 0.000 1.498 393 T HN 0.919 nan 8.240 nan 0.000 0.494 394 Y N -0.576 119.732 120.300 0.014 0.000 2.656 394 Y HA 0.782 5.334 4.550 0.004 0.000 0.334 394 Y C -1.395 174.521 175.900 0.025 0.000 1.179 394 Y CA -1.285 56.834 58.100 0.032 0.000 1.050 394 Y CB 0.996 39.495 38.460 0.064 0.000 1.308 394 Y HN 0.336 nan 8.280 nan 0.000 0.456 395 Q N 2.554 122.392 119.800 0.064 0.000 2.271 395 Q HA 0.454 4.796 4.340 0.004 0.000 0.258 395 Q C -0.814 175.228 176.000 0.070 0.000 0.936 395 Q CA -0.715 55.079 55.803 -0.015 0.000 0.909 395 Q CB 2.546 31.308 28.738 0.038 0.000 1.253 395 Q HN 0.788 nan 8.270 nan 0.000 0.440 396 L N 2.550 123.772 121.223 -0.001 0.000 2.397 396 L HA 0.170 4.512 4.340 0.004 0.000 0.271 396 L C 0.785 177.686 176.870 0.052 0.000 1.148 396 L CA -0.450 54.433 54.840 0.072 0.000 0.825 396 L CB 0.304 42.378 42.059 0.025 0.000 1.117 396 L HN 0.210 nan 8.230 nan 0.000 0.456 397 K N 1.764 122.195 120.400 0.051 0.000 2.276 397 K HA 0.011 4.333 4.320 0.004 0.000 0.259 397 K C 0.525 177.107 176.600 -0.031 0.000 1.001 397 K CA -0.244 56.049 56.287 0.009 0.000 0.927 397 K CB 0.530 33.027 32.500 -0.004 0.000 0.969 397 K HN 0.447 nan 8.250 nan 0.000 0.490 398 D N 0.775 121.159 120.400 -0.027 0.000 2.123 398 D HA -0.152 4.491 4.640 0.004 0.000 0.196 398 D C 1.667 177.939 176.300 -0.047 0.000 0.992 398 D CA 2.077 56.053 54.000 -0.041 0.000 0.833 398 D CB -0.278 40.506 40.800 -0.026 0.000 0.954 398 D HN 0.737 nan 8.370 nan 0.000 0.455 399 T N -0.995 113.530 114.554 -0.048 0.000 2.759 399 T HA -0.157 4.196 4.350 0.004 0.000 0.269 399 T C 1.795 176.424 174.700 -0.118 0.000 1.042 399 T CA 1.227 63.303 62.100 -0.039 0.000 1.140 399 T CB -0.337 68.524 68.868 -0.011 0.000 0.864 399 T HN 0.228 nan 8.240 nan 0.000 0.455 400 E N 0.646 120.691 120.200 -0.258 0.000 2.112 400 E HA 0.123 4.475 4.350 0.004 0.000 0.190 400 E C 2.066 178.718 176.600 0.087 0.000 0.979 400 E CA 0.522 56.770 56.400 -0.253 0.000 0.814 400 E CB -0.234 29.366 29.700 -0.166 0.000 0.762 400 E HN 0.302 nan 8.360 nan 0.000 0.460 401 L N 1.094 122.302 121.223 -0.024 0.000 2.046 401 L HA -0.162 4.180 4.340 0.004 0.000 0.208 401 L C 2.009 178.843 176.870 -0.060 0.000 1.077 401 L CA 1.521 56.296 54.840 -0.108 0.000 0.747 401 L CB -0.138 41.811 42.059 -0.184 0.000 0.896 401 L HN 0.108 nan 8.230 nan 0.000 0.432 402 I N -1.798 118.771 120.570 -0.003 0.000 2.142 402 I HA -0.339 3.833 4.170 0.004 0.000 0.240 402 I C 2.375 178.583 176.117 0.151 0.000 1.078 402 I CA 1.729 63.048 61.300 0.032 0.000 1.343 402 I CB -0.501 37.517 38.000 0.030 0.000 1.046 402 I HN 0.346 nan 8.210 nan 0.000 0.405 403 Y N 1.664 122.039 120.300 0.126 0.000 2.128 403 Y HA -0.218 4.335 4.550 0.004 0.000 0.284 403 Y C 2.370 178.456 175.900 0.311 0.000 1.154 403 Y CA 1.733 59.992 58.100 0.264 0.000 1.149 403 Y CB -0.810 37.809 38.460 0.265 0.000 0.976 403 Y HN 0.092 nan 8.280 nan 0.000 0.505 404 G N -0.112 108.872 108.800 0.307 0.000 2.421 404 G HA2 -0.274 3.688 3.960 0.004 0.000 0.216 404 G HA3 -0.274 3.688 3.960 0.004 0.000 0.216 404 G C 1.816 176.674 174.900 -0.070 0.000 1.171 404 G CA 1.104 46.280 45.100 0.125 0.000 0.775 404 G HN 0.627 nan 8.290 nan 0.000 0.543 405 A N 0.832 123.601 122.820 -0.085 0.000 1.877 405 A HA -0.014 4.309 4.320 0.004 0.000 0.216 405 A C 2.297 179.899 177.584 0.030 0.000 1.186 405 A CA 2.022 53.997 52.037 -0.104 0.000 0.620 405 A CB -0.409 18.543 19.000 -0.080 0.000 0.822 405 A HN 0.373 nan 8.150 nan 0.000 0.443 406 K N -1.382 119.091 120.400 0.122 0.000 2.103 406 K HA -0.206 4.117 4.320 0.004 0.000 0.207 406 K C 1.921 178.567 176.600 0.077 0.000 1.048 406 K CA 1.888 58.327 56.287 0.253 0.000 0.930 406 K CB -0.300 32.392 32.500 0.320 0.000 0.716 406 K HN 0.666 nan 8.250 nan 0.000 0.444 407 H N -0.458 118.511 119.070 -0.168 0.000 2.436 407 H HA 0.087 4.645 4.556 0.004 0.000 0.294 407 H C 1.859 177.028 175.328 -0.265 0.000 1.048 407 H CA 1.039 56.884 56.048 -0.338 0.000 1.353 407 H CB -0.016 29.446 29.762 -0.500 0.000 1.414 407 H HN 0.238 nan 8.280 nan 0.000 0.536 408 A N 0.459 123.155 122.820 -0.207 0.000 1.908 408 A HA -0.213 4.109 4.320 0.004 0.000 0.218 408 A C 2.040 179.553 177.584 -0.118 0.000 1.181 408 A CA 1.548 53.338 52.037 -0.413 0.000 0.627 408 A CB -0.943 17.403 19.000 -1.089 0.000 0.818 408 A HN 0.601 nan 8.150 nan 0.000 0.445 409 W N 0.777 122.003 121.300 -0.123 0.000 2.378 409 W HA -0.105 4.558 4.660 0.004 0.000 0.313 409 W C 2.355 178.812 176.519 -0.102 0.000 1.197 409 W CA 1.453 58.811 57.345 0.021 0.000 1.304 409 W CB -0.787 28.706 29.460 0.055 0.000 1.148 409 W HN 0.354 nan 8.180 nan 0.000 0.494 410 R N 0.261 120.620 120.500 -0.235 0.000 2.133 410 R HA -0.216 4.127 4.340 0.004 0.000 0.247 410 R C 1.523 177.615 176.300 -0.346 0.000 1.151 410 R CA 1.935 57.653 56.100 -0.637 0.000 0.971 410 R CB -0.554 28.944 30.300 -1.337 0.000 0.866 410 R HN 0.123 nan 8.270 nan 0.000 0.447 411 N N -0.042 118.526 118.700 -0.220 0.000 2.398 411 N HA 0.026 4.768 4.740 0.004 0.000 0.188 411 N C -0.517 174.946 175.510 -0.078 0.000 1.122 411 N CA 0.568 53.531 53.050 -0.145 0.000 0.866 411 N CB 0.660 39.073 38.487 -0.122 0.000 0.970 411 N HN 0.155 nan 8.380 nan 0.000 0.462 412 A N 1.026 123.849 122.820 0.005 0.000 2.544 412 A HA 0.200 4.522 4.320 0.004 0.000 0.301 412 A C 1.365 178.945 177.584 -0.005 0.000 1.368 412 A CA -0.338 51.719 52.037 0.034 0.000 1.045 412 A CB -0.160 18.932 19.000 0.153 0.000 1.129 412 A HN 0.250 nan 8.150 nan 0.000 0.540 413 S N 2.566 118.224 115.700 -0.070 0.000 2.474 413 S HA -0.128 4.345 4.470 0.004 0.000 0.235 413 S C 1.403 175.969 174.600 -0.058 0.000 0.997 413 S CA 0.872 59.033 58.200 -0.065 0.000 0.949 413 S CB -0.199 62.928 63.200 -0.122 0.000 0.766 413 S HN 0.749 nan 8.310 nan 0.000 0.517 414 R N -0.251 120.185 120.500 -0.107 0.000 2.310 414 R HA 0.255 4.597 4.340 0.004 0.000 0.202 414 R C 0.138 176.464 176.300 0.044 0.000 0.933 414 R CA 0.018 56.070 56.100 -0.080 0.000 1.054 414 R CB -0.164 29.879 30.300 -0.429 0.000 0.985 414 R HN 0.436 nan 8.270 nan 0.000 0.489 415 C N 0.403 119.715 119.300 0.020 0.000 2.255 415 C HA 0.248 4.711 4.460 0.004 0.000 0.326 415 C C 1.818 176.782 174.990 -0.043 0.000 1.258 415 C CA -0.704 58.353 59.018 0.064 0.000 1.676 415 C CB 0.689 28.543 27.740 0.190 0.000 2.314 415 C HN 0.267 nan 8.230 nan 0.000 0.509 416 V N 5.908 125.757 119.914 -0.108 0.000 3.306 416 V HA 0.196 4.319 4.120 0.004 0.000 0.264 416 V C 1.812 177.934 176.094 0.047 0.000 1.149 416 V CA 2.142 64.275 62.300 -0.278 0.000 1.143 416 V CB -0.085 31.598 31.823 -0.233 0.000 0.767 416 V HN 1.083 nan 8.190 nan 0.000 0.476 417 G N -0.754 108.115 108.800 0.116 0.000 3.284 417 G HA2 0.026 3.988 3.960 0.004 0.000 0.236 417 G HA3 0.026 3.988 3.960 0.004 0.000 0.236 417 G C 1.301 176.263 174.900 0.103 0.000 1.158 417 G CA -0.301 44.883 45.100 0.140 0.000 0.774 417 G HN 0.433 nan 8.290 nan 0.000 0.545 418 R N -0.176 120.340 120.500 0.028 0.000 2.328 418 R HA 0.148 4.490 4.340 0.004 0.000 0.207 418 R C 2.051 177.883 176.300 -0.779 0.000 1.056 418 R CA 0.077 55.939 56.100 -0.397 0.000 1.016 418 R CB -0.185 29.988 30.300 -0.212 0.000 0.872 418 R HN 0.437 nan 8.270 nan 0.000 0.471 419 I N 1.028 121.247 120.570 -0.585 0.000 2.530 419 I HA -0.291 3.882 4.170 0.004 0.000 0.257 419 I C 1.354 177.270 176.117 -0.336 0.000 1.179 419 I CA 1.397 62.419 61.300 -0.463 0.000 1.440 419 I CB 0.164 38.117 38.000 -0.079 0.000 1.087 419 I HN 0.207 nan 8.210 nan 0.000 0.440 420 Q N 0.397 119.971 119.800 -0.377 0.000 2.403 420 Q HA -0.101 4.241 4.340 0.004 0.000 0.203 420 Q C 1.641 177.180 176.000 -0.767 0.000 0.932 420 Q CA 0.514 56.104 55.803 -0.355 0.000 0.945 420 Q CB -0.203 28.501 28.738 -0.056 0.000 1.045 420 Q HN 0.805 nan 8.270 nan 0.000 0.511 421 W N 1.036 121.615 121.300 -1.203 0.000 2.331 421 W HA -0.182 4.480 4.660 0.004 0.000 0.291 421 W C 1.328 177.505 176.519 -0.570 0.000 1.214 421 W CA 1.466 57.918 57.345 -1.487 0.000 1.228 421 W CB -1.132 27.644 29.460 -1.139 0.000 1.135 421 W HN 0.165 nan 8.180 nan 0.000 0.537 422 S N 0.727 115.605 115.700 -1.370 0.000 2.522 422 S HA 0.044 4.516 4.470 0.004 0.000 0.227 422 S C 0.588 174.912 174.600 -0.461 0.000 0.986 422 S CA 0.163 57.648 58.200 -1.192 0.000 0.929 422 S CB -0.393 61.883 63.200 -1.540 0.000 0.769 422 S HN 0.218 nan 8.310 nan 0.000 0.529 423 K N 1.307 121.545 120.400 -0.270 0.000 2.354 423 K HA 0.558 4.880 4.320 0.004 0.000 0.257 423 K C -1.477 175.211 176.600 0.147 0.000 1.062 423 K CA -0.402 55.859 56.287 -0.044 0.000 0.971 423 K CB 1.246 33.747 32.500 0.003 0.000 1.305 423 K HN 0.222 nan 8.250 nan 0.000 0.449 424 L N 2.266 123.558 121.223 0.116 0.000 2.516 424 L HA 0.274 4.616 4.340 0.004 0.000 0.267 424 L C -1.442 175.414 176.870 -0.024 0.000 0.957 424 L CA -0.510 54.423 54.840 0.154 0.000 0.860 424 L CB 1.990 44.213 42.059 0.273 0.000 1.265 424 L HN 0.386 nan 8.230 nan 0.000 0.403 425 Q N 3.028 122.762 119.800 -0.111 0.000 2.295 425 Q HA 0.544 4.886 4.340 0.004 0.000 0.259 425 Q C -1.460 174.186 176.000 -0.590 0.000 0.976 425 Q CA -0.011 55.551 55.803 -0.403 0.000 0.923 425 Q CB 1.164 29.564 28.738 -0.564 0.000 1.185 425 Q HN 0.539 nan 8.270 nan 0.000 0.410 426 V N 6.274 125.850 119.914 -0.563 0.000 2.350 426 V HA 0.388 4.511 4.120 0.004 0.000 0.276 426 V C -0.710 175.018 176.094 -0.609 0.000 1.028 426 V CA -0.530 61.497 62.300 -0.455 0.000 0.860 426 V CB 0.370 32.049 31.823 -0.240 0.000 0.990 426 V HN 0.634 nan 8.190 nan 0.000 0.453 427 F N 2.731 122.551 119.950 -0.218 0.000 2.405 427 F HA 0.379 4.908 4.527 0.004 0.000 0.355 427 F C 0.499 176.132 175.800 -0.279 0.000 1.121 427 F CA -0.990 56.881 58.000 -0.214 0.000 1.112 427 F CB 0.988 39.878 39.000 -0.183 0.000 1.126 427 F HN 0.409 nan 8.300 nan 0.000 0.481 428 D N 3.138 123.495 120.400 -0.071 0.000 2.365 428 D HA 0.381 5.024 4.640 0.004 0.000 0.237 428 D C 0.066 176.176 176.300 -0.317 0.000 1.190 428 D CA 0.042 53.929 54.000 -0.189 0.000 0.867 428 D CB 1.218 41.953 40.800 -0.107 0.000 1.050 428 D HN 0.623 nan 8.370 nan 0.000 0.491 429 A N 4.582 127.041 122.820 -0.603 0.000 2.713 429 A HA 0.166 4.488 4.320 0.004 0.000 0.296 429 A C 1.522 178.814 177.584 -0.488 0.000 1.255 429 A CA -0.399 51.041 52.037 -0.994 0.000 0.955 429 A CB 0.008 17.871 19.000 -1.895 0.000 1.149 429 A HN 0.547 nan 8.150 nan 0.000 0.538 430 R N 0.489 120.829 120.500 -0.266 0.000 2.316 430 R HA -0.069 4.274 4.340 0.004 0.000 0.202 430 R C 0.642 176.894 176.300 -0.079 0.000 1.029 430 R CA 1.164 57.175 56.100 -0.148 0.000 1.018 430 R CB 0.026 30.286 30.300 -0.066 0.000 0.888 430 R HN 0.650 nan 8.270 nan 0.000 0.471 431 D N -0.726 119.660 120.400 -0.023 0.000 2.340 431 D HA -0.057 4.586 4.640 0.004 0.000 0.220 431 D C 0.283 176.667 176.300 0.140 0.000 1.039 431 D CA -0.267 53.774 54.000 0.068 0.000 0.866 431 D CB -0.435 40.428 40.800 0.106 0.000 0.913 431 D HN -0.002 nan 8.370 nan 0.000 0.523 432 C N 1.301 120.680 119.300 0.132 0.000 2.644 432 C HA 0.458 4.920 4.460 0.004 0.000 0.417 432 C C 1.862 177.041 174.990 0.314 0.000 1.304 432 C CA 0.717 59.913 59.018 0.298 0.000 2.035 432 C CB 0.010 27.995 27.740 0.408 0.000 2.673 432 C HN 0.569 nan 8.230 nan 0.000 0.602 433 T N 0.442 115.225 114.554 0.382 0.000 2.966 433 T HA 0.260 4.612 4.350 0.004 0.000 0.254 433 T C 0.380 175.277 174.700 0.329 0.000 0.961 433 T CA 0.638 62.980 62.100 0.405 0.000 0.915 433 T CB -0.112 68.903 68.868 0.246 0.000 1.186 433 T HN 0.879 nan 8.240 nan 0.000 0.505 434 T N -1.720 113.007 114.554 0.288 0.000 2.887 434 T HA 0.813 5.166 4.350 0.004 0.000 0.292 434 T C 1.385 176.190 174.700 0.174 0.000 1.087 434 T CA -0.235 61.980 62.100 0.191 0.000 1.009 434 T CB 1.513 70.506 68.868 0.208 0.000 1.203 434 T HN 0.088 nan 8.240 nan 0.000 0.518 435 A N 0.114 123.013 122.820 0.132 0.000 1.930 435 A HA -0.019 4.304 4.320 0.004 0.000 0.217 435 A C 1.970 179.533 177.584 -0.035 0.000 1.175 435 A CA 1.800 53.889 52.037 0.086 0.000 0.627 435 A CB -1.495 17.605 19.000 0.168 0.000 0.815 435 A HN 1.013 nan 8.150 nan 0.000 0.443 436 H N -0.556 118.582 119.070 0.113 0.000 2.352 436 H HA -0.071 4.487 4.556 0.004 0.000 0.299 436 H C 2.372 177.706 175.328 0.010 0.000 1.097 436 H CA 1.759 57.804 56.048 -0.006 0.000 1.311 436 H CB -0.367 29.480 29.762 0.142 0.000 1.377 436 H HN 0.490 nan 8.280 nan 0.000 0.504 437 G N 0.074 109.004 108.800 0.216 0.000 2.421 437 G HA2 -0.275 3.688 3.960 0.004 0.000 0.216 437 G HA3 -0.275 3.688 3.960 0.004 0.000 0.216 437 G C 1.624 176.698 174.900 0.290 0.000 1.171 437 G CA 1.133 46.372 45.100 0.232 0.000 0.775 437 G HN 0.291 nan 8.290 nan 0.000 0.543 438 M N -0.475 119.244 119.600 0.198 0.000 2.108 438 M HA 0.028 4.510 4.480 0.004 0.000 0.261 438 M C 2.328 178.693 176.300 0.109 0.000 1.066 438 M CA 1.353 56.717 55.300 0.106 0.000 1.107 438 M CB -0.479 31.939 32.600 -0.305 0.000 1.356 438 M HN 0.290 nan 8.290 nan 0.000 0.406 439 F N 1.418 121.177 119.950 -0.319 0.000 2.095 439 F HA -0.315 4.214 4.527 0.004 0.000 0.298 439 F C 2.141 177.834 175.800 -0.178 0.000 1.104 439 F CA 2.058 59.793 58.000 -0.443 0.000 1.232 439 F CB -0.262 38.050 39.000 -1.147 0.000 0.987 439 F HN 0.177 nan 8.300 nan 0.000 0.475 440 N N -0.482 118.073 118.700 -0.242 0.000 2.084 440 N HA -0.253 4.489 4.740 0.004 0.000 0.190 440 N C 1.808 177.164 175.510 -0.256 0.000 1.030 440 N CA 2.008 54.869 53.050 -0.315 0.000 0.849 440 N CB -0.744 37.631 38.487 -0.187 0.000 1.012 440 N HN 0.489 nan 8.380 nan 0.000 0.423 441 Y N 0.376 120.642 120.300 -0.057 0.000 2.165 441 Y HA -0.130 4.422 4.550 0.004 0.000 0.286 441 Y C 2.183 178.040 175.900 -0.071 0.000 1.155 441 Y CA 1.295 59.374 58.100 -0.034 0.000 1.164 441 Y CB -0.115 38.428 38.460 0.137 0.000 0.978 441 Y HN 0.132 nan 8.280 nan 0.000 0.513 442 I N -1.667 118.981 120.570 0.130 0.000 2.286 442 I HA -0.325 3.847 4.170 0.004 0.000 0.245 442 I C 2.331 178.378 176.117 -0.117 0.000 1.104 442 I CA 0.707 62.020 61.300 0.021 0.000 1.397 442 I CB -0.465 37.554 38.000 0.032 0.000 1.072 442 I HN 0.320 nan 8.210 nan 0.000 0.417 443 C N 0.986 120.109 119.300 -0.295 0.000 2.413 443 C HA -0.177 4.286 4.460 0.004 0.000 0.276 443 C C 2.635 177.527 174.990 -0.164 0.000 1.236 443 C CA 1.083 59.921 59.018 -0.301 0.000 1.735 443 C CB -1.425 26.008 27.740 -0.512 0.000 2.031 443 C HN 0.560 nan 8.230 nan 0.000 0.474 444 N N -0.269 118.321 118.700 -0.185 0.000 2.166 444 N HA -0.134 4.608 4.740 0.004 0.000 0.186 444 N C 1.444 176.864 175.510 -0.149 0.000 1.019 444 N CA 1.483 54.420 53.050 -0.188 0.000 0.856 444 N CB -0.901 37.408 38.487 -0.296 0.000 0.993 444 N HN 0.780 nan 8.380 nan 0.000 0.426 445 H N 0.317 119.233 119.070 -0.256 0.000 2.321 445 H HA -0.022 4.537 4.556 0.004 0.000 0.300 445 H C 1.809 177.169 175.328 0.053 0.000 1.087 445 H CA 1.473 57.449 56.048 -0.120 0.000 1.319 445 H CB 0.107 29.849 29.762 -0.034 0.000 1.379 445 H HN -0.095 nan 8.280 nan 0.000 0.501 446 V N 0.967 121.025 119.914 0.241 0.000 2.343 446 V HA -0.249 3.873 4.120 0.004 0.000 0.247 446 V C 2.528 178.702 176.094 0.134 0.000 1.051 446 V CA 2.255 64.655 62.300 0.166 0.000 1.036 446 V CB -0.521 31.316 31.823 0.023 0.000 0.654 446 V HN 0.420 nan 8.190 nan 0.000 0.451 447 K N -0.926 119.522 120.400 0.079 0.000 2.025 447 K HA -0.230 4.092 4.320 0.004 0.000 0.207 447 K C 2.278 178.931 176.600 0.088 0.000 1.049 447 K CA 1.935 58.255 56.287 0.056 0.000 0.933 447 K CB -0.388 32.121 32.500 0.015 0.000 0.714 447 K HN 0.518 nan 8.250 nan 0.000 0.438 448 Y N 0.773 121.084 120.300 0.018 0.000 2.128 448 Y HA -0.262 4.290 4.550 0.004 0.000 0.284 448 Y C 1.973 177.936 175.900 0.105 0.000 1.154 448 Y CA 1.958 60.098 58.100 0.066 0.000 1.149 448 Y CB -0.429 38.095 38.460 0.107 0.000 0.976 448 Y HN 0.167 nan 8.280 nan 0.000 0.505 449 A N -0.708 122.273 122.820 0.270 0.000 1.933 449 A HA -0.161 4.161 4.320 0.004 0.000 0.218 449 A C 2.199 179.838 177.584 0.091 0.000 1.175 449 A CA 2.192 54.350 52.037 0.202 0.000 0.628 449 A CB -1.289 17.903 19.000 0.320 0.000 0.814 449 A HN 0.537 nan 8.150 nan 0.000 0.444 450 T N -0.313 114.294 114.554 0.089 0.000 2.737 450 T HA -0.102 4.251 4.350 0.004 0.000 0.265 450 T C 1.095 175.797 174.700 0.003 0.000 1.038 450 T CA 1.312 63.453 62.100 0.067 0.000 1.144 450 T CB -0.395 68.514 68.868 0.069 0.000 0.866 450 T HN 0.645 nan 8.240 nan 0.000 0.434 451 N N 1.132 119.803 118.700 -0.048 0.000 2.714 451 N HA -0.225 4.517 4.740 0.004 0.000 0.252 451 N C -0.264 175.216 175.510 -0.051 0.000 1.014 451 N CA 0.741 53.737 53.050 -0.089 0.000 0.735 451 N CB -1.547 36.842 38.487 -0.163 0.000 0.924 451 N HN 0.585 nan 8.380 nan 0.000 0.540 452 K N -2.549 117.834 120.400 -0.028 0.000 3.020 452 K HA -0.244 4.078 4.320 0.004 0.000 0.266 452 K C 1.075 177.658 176.600 -0.029 0.000 1.067 452 K CA 1.090 57.362 56.287 -0.024 0.000 0.780 452 K CB -1.706 30.777 32.500 -0.028 0.000 1.220 452 K HN 0.931 nan 8.250 nan 0.000 0.483 453 G N 0.480 109.270 108.800 -0.018 0.000 2.316 453 G HA2 -0.289 3.674 3.960 0.004 0.000 0.203 453 G HA3 -0.289 3.674 3.960 0.004 0.000 0.203 453 G C -0.136 174.750 174.900 -0.023 0.000 0.999 453 G CA 0.033 45.122 45.100 -0.018 0.000 0.649 453 G HN 0.425 nan 8.290 nan 0.000 0.489 454 N N 1.388 120.062 118.700 -0.044 0.000 2.968 454 N HA 0.413 5.155 4.740 0.004 0.000 0.271 454 N C 0.086 175.565 175.510 -0.052 0.000 1.174 454 N CA -0.634 52.373 53.050 -0.072 0.000 1.096 454 N CB -0.107 38.333 38.487 -0.079 0.000 1.403 454 N HN 0.130 nan 8.380 nan 0.000 0.522 455 L N 2.453 123.674 121.223 -0.003 0.000 2.514 455 L HA 0.092 4.434 4.340 0.004 0.000 0.280 455 L C 0.655 177.650 176.870 0.209 0.000 1.223 455 L CA 0.932 55.853 54.840 0.134 0.000 0.864 455 L CB 0.333 42.573 42.059 0.301 0.000 1.118 455 L HN 0.375 nan 8.230 nan 0.000 0.494 456 R N 1.598 122.225 120.500 0.212 0.000 2.561 456 R HA 0.446 4.789 4.340 0.004 0.000 0.297 456 R C -0.549 175.927 176.300 0.294 0.000 0.969 456 R CA -0.723 55.526 56.100 0.248 0.000 0.879 456 R CB 1.683 31.994 30.300 0.019 0.000 1.178 456 R HN 0.562 nan 8.270 nan 0.000 0.445 457 S N 1.414 117.287 115.700 0.288 0.000 2.549 457 S HA 0.417 4.889 4.470 0.004 0.000 0.286 457 S C -0.219 174.438 174.600 0.096 0.000 1.314 457 S CA -0.151 58.114 58.200 0.110 0.000 1.062 457 S CB 1.108 64.335 63.200 0.045 0.000 0.865 457 S HN 0.696 nan 8.310 nan 0.000 0.498 458 A N 2.644 125.466 122.820 0.003 0.000 2.606 458 A HA 0.818 5.141 4.320 0.004 0.000 0.293 458 A C -1.236 176.315 177.584 -0.055 0.000 1.082 458 A CA -0.672 51.290 52.037 -0.125 0.000 0.685 458 A CB 1.180 20.039 19.000 -0.236 0.000 1.284 458 A HN 0.800 nan 8.150 nan 0.000 0.408 459 I N 0.413 120.951 120.570 -0.053 0.000 2.686 459 I HA 0.668 4.840 4.170 0.004 0.000 0.295 459 I C -1.038 175.165 176.117 0.143 0.000 1.114 459 I CA -0.149 61.248 61.300 0.162 0.000 1.038 459 I CB 2.425 40.496 38.000 0.120 0.000 1.238 459 I HN 0.609 nan 8.210 nan 0.000 0.420 460 T N 7.740 122.431 114.554 0.229 0.000 2.797 460 T HA 0.585 4.937 4.350 0.004 0.000 0.279 460 T C -0.410 174.114 174.700 -0.294 0.000 0.991 460 T CA -0.261 61.824 62.100 -0.025 0.000 0.979 460 T CB 1.059 69.910 68.868 -0.029 0.000 0.943 460 T HN 0.310 nan 8.240 nan 0.000 0.444 461 I N 3.873 124.163 120.570 -0.467 0.000 2.382 461 I HA 0.404 4.577 4.170 0.004 0.000 0.285 461 I C -0.621 175.189 176.117 -0.512 0.000 1.007 461 I CA -0.697 60.366 61.300 -0.396 0.000 1.142 461 I CB 0.802 38.555 38.000 -0.412 0.000 1.289 461 I HN 0.465 nan 8.210 nan 0.000 0.453 462 F N 6.528 126.410 119.950 -0.114 0.000 2.368 462 F HA 0.444 4.974 4.527 0.004 0.000 0.315 462 F C -1.864 173.810 175.800 -0.210 0.000 1.145 462 F CA -2.315 55.536 58.000 -0.249 0.000 1.095 462 F CB -0.086 38.803 39.000 -0.185 0.000 1.286 462 F HN 0.216 nan 8.300 nan 0.000 0.530 463 P HA -0.016 nan 4.420 nan 0.000 0.265 463 P C -0.939 176.307 177.300 -0.089 0.000 1.187 463 P CA -0.170 62.777 63.100 -0.255 0.000 0.766 463 P CB 0.237 31.615 31.700 -0.537 0.000 0.820 464 Q N 2.903 122.609 119.800 -0.157 0.000 2.443 464 Q HA 0.143 4.486 4.340 0.004 0.000 0.232 464 Q C 0.171 176.057 176.000 -0.190 0.000 1.026 464 Q CA -0.622 54.906 55.803 -0.458 0.000 0.924 464 Q CB 0.707 28.874 28.738 -0.952 0.000 1.256 464 Q HN 0.330 nan 8.270 nan 0.000 0.519 465 R N 0.476 120.863 120.500 -0.188 0.000 2.623 465 R HA 0.003 4.345 4.340 0.004 0.000 0.271 465 R C 0.206 176.466 176.300 -0.067 0.000 1.043 465 R CA 1.042 57.107 56.100 -0.058 0.000 1.083 465 R CB 0.541 30.803 30.300 -0.062 0.000 0.974 465 R HN 0.962 nan 8.270 nan 0.000 0.436 466 T N -0.547 114.010 114.554 0.005 0.000 3.556 466 T HA 0.016 4.369 4.350 0.004 0.000 0.204 466 T C 0.875 175.582 174.700 0.011 0.000 0.896 466 T CA 0.277 62.372 62.100 -0.009 0.000 1.380 466 T CB -0.273 68.585 68.868 -0.018 0.000 1.584 466 T HN 0.723 nan 8.240 nan 0.000 0.411 467 D N 0.710 121.142 120.400 0.054 0.000 2.349 467 D HA 0.312 4.954 4.640 0.004 0.000 0.214 467 D C 1.596 177.938 176.300 0.070 0.000 1.063 467 D CA 0.586 54.624 54.000 0.064 0.000 0.847 467 D CB -0.346 40.506 40.800 0.086 0.000 0.933 467 D HN 0.945 nan 8.370 nan 0.000 0.513 468 G N 0.804 109.648 108.800 0.075 0.000 2.179 468 G HA2 -0.360 3.603 3.960 0.004 0.000 0.260 468 G HA3 -0.360 3.603 3.960 0.004 0.000 0.260 468 G C 0.995 175.920 174.900 0.042 0.000 0.977 468 G CA 0.446 45.574 45.100 0.046 0.000 0.641 468 G HN 0.456 nan 8.290 nan 0.000 0.533 469 K N -0.695 119.757 120.400 0.086 0.000 2.358 469 K HA 0.263 4.585 4.320 0.004 0.000 0.197 469 K C 0.687 177.160 176.600 -0.212 0.000 1.025 469 K CA 0.275 56.540 56.287 -0.037 0.000 1.104 469 K CB 0.346 32.827 32.500 -0.031 0.000 0.855 469 K HN 0.508 nan 8.250 nan 0.000 0.531 470 H N 0.141 119.217 119.070 0.010 0.000 2.549 470 H HA 0.173 4.731 4.556 0.004 0.000 0.253 470 H C -1.066 174.273 175.328 0.018 0.000 1.170 470 H CA -0.759 55.291 56.048 0.004 0.000 0.943 470 H CB 0.265 30.047 29.762 0.034 0.000 1.849 470 H HN -0.012 nan 8.280 nan 0.000 0.603 471 D N 0.382 120.834 120.400 0.087 0.000 2.414 471 D HA 0.005 4.648 4.640 0.004 0.000 0.242 471 D C -0.064 176.275 176.300 0.067 0.000 1.129 471 D CA 0.376 54.454 54.000 0.129 0.000 0.885 471 D CB 0.506 41.356 40.800 0.085 0.000 1.198 471 D HN 0.107 nan 8.370 nan 0.000 0.437 472 F N 2.318 122.306 119.950 0.063 0.000 2.420 472 F HA 0.352 4.881 4.527 0.004 0.000 0.352 472 F C 0.977 176.807 175.800 0.050 0.000 1.108 472 F CA -0.160 57.862 58.000 0.036 0.000 1.162 472 F CB 0.694 39.719 39.000 0.041 0.000 1.118 472 F HN -0.154 nan 8.300 nan 0.000 0.510 473 R N 2.259 122.861 120.500 0.170 0.000 2.604 473 R HA 0.468 4.810 4.340 0.004 0.000 0.281 473 R C -1.613 174.825 176.300 0.231 0.000 1.020 473 R CA -0.929 55.282 56.100 0.184 0.000 0.899 473 R CB 1.921 32.309 30.300 0.148 0.000 1.205 473 R HN 0.349 nan 8.270 nan 0.000 0.450 474 V N 3.325 123.350 119.914 0.185 0.000 2.406 474 V HA 0.132 4.254 4.120 0.004 0.000 0.272 474 V C 0.451 176.724 176.094 0.298 0.000 1.043 474 V CA -0.314 62.107 62.300 0.201 0.000 0.915 474 V CB 1.078 32.963 31.823 0.103 0.000 0.988 474 V HN 0.733 nan 8.190 nan 0.000 0.466 475 W N 2.200 123.552 121.300 0.087 0.000 2.518 475 W HA 0.058 4.721 4.660 0.004 0.000 0.273 475 W C 1.048 177.630 176.519 0.105 0.000 1.247 475 W CA -0.428 57.050 57.345 0.223 0.000 1.288 475 W CB -0.645 29.064 29.460 0.415 0.000 1.107 475 W HN 0.520 nan 8.180 nan 0.000 0.586 476 N N 0.266 119.013 118.700 0.079 0.000 2.454 476 N HA -0.021 4.722 4.740 0.004 0.000 0.254 476 N C 1.357 176.695 175.510 -0.286 0.000 1.228 476 N CA 0.943 53.705 53.050 -0.479 0.000 0.900 476 N CB 0.706 39.013 38.487 -0.300 0.000 1.089 476 N HN -0.074 nan 8.380 nan 0.000 0.449 477 S N 1.230 116.725 115.700 -0.343 0.000 2.406 477 S HA -0.069 4.403 4.470 0.004 0.000 0.228 477 S C 0.309 174.803 174.600 -0.176 0.000 1.020 477 S CA 0.718 58.816 58.200 -0.170 0.000 0.965 477 S CB 0.039 63.187 63.200 -0.087 0.000 0.798 477 S HN 0.662 nan 8.310 nan 0.000 0.488 478 Q N -0.597 119.074 119.800 -0.215 0.000 2.389 478 Q HA 0.520 4.862 4.340 0.004 0.000 0.277 478 Q C 0.249 176.099 176.000 -0.251 0.000 1.082 478 Q CA -0.523 55.151 55.803 -0.216 0.000 0.810 478 Q CB 2.063 30.716 28.738 -0.143 0.000 1.374 478 Q HN 0.112 nan 8.270 nan 0.000 0.422 479 L N 0.742 121.813 121.223 -0.252 0.000 2.083 479 L HA -0.018 4.324 4.340 0.004 0.000 0.209 479 L C 0.558 177.264 176.870 -0.273 0.000 1.083 479 L CA 1.347 56.051 54.840 -0.226 0.000 0.752 479 L CB -0.039 41.885 42.059 -0.225 0.000 0.899 479 L HN 0.502 nan 8.230 nan 0.000 0.433 480 I N -0.089 120.232 120.570 -0.415 0.000 2.389 480 I HA 0.363 4.535 4.170 0.004 0.000 0.288 480 I C -0.313 175.208 176.117 -0.993 0.000 0.999 480 I CA -0.343 60.554 61.300 -0.671 0.000 1.129 480 I CB 1.494 39.023 38.000 -0.785 0.000 1.288 480 I HN 0.086 nan 8.210 nan 0.000 0.444 481 R N 4.395 124.451 120.500 -0.739 0.000 2.680 481 R HA 0.447 4.790 4.340 0.004 0.000 0.269 481 R C -1.682 174.384 176.300 -0.389 0.000 1.026 481 R CA -1.020 54.751 56.100 -0.549 0.000 0.889 481 R CB 2.577 32.745 30.300 -0.220 0.000 1.241 481 R HN 0.405 nan 8.270 nan 0.000 0.463 482 Y N 0.551 120.878 120.300 0.046 0.000 2.299 482 Y HA 0.385 4.937 4.550 0.004 0.000 0.326 482 Y C 1.009 176.969 175.900 0.099 0.000 1.164 482 Y CA -0.581 57.603 58.100 0.140 0.000 1.234 482 Y CB 1.208 39.853 38.460 0.309 0.000 1.219 482 Y HN 0.621 nan 8.280 nan 0.000 0.497 483 A N 2.018 124.983 122.820 0.242 0.000 2.448 483 A HA 0.530 4.853 4.320 0.004 0.000 0.239 483 A C 0.518 177.998 177.584 -0.174 0.000 1.080 483 A CA 0.391 52.416 52.037 -0.020 0.000 0.779 483 A CB -0.245 18.754 19.000 -0.002 0.000 1.026 483 A HN 0.901 nan 8.150 nan 0.000 0.499 484 G N -0.470 108.094 108.800 -0.394 0.000 2.617 484 G HA2 0.586 4.549 3.960 0.004 0.000 0.306 484 G HA3 0.586 4.549 3.960 0.004 0.000 0.306 484 G C -1.472 173.151 174.900 -0.462 0.000 1.360 484 G CA -0.337 44.575 45.100 -0.314 0.000 0.983 484 G HN 0.553 nan 8.290 nan 0.000 0.496 485 Y N 0.614 120.932 120.300 0.029 0.000 2.361 485 Y HA 0.513 5.066 4.550 0.004 0.000 0.337 485 Y C 0.303 176.202 175.900 -0.002 0.000 0.965 485 Y CA -1.076 57.036 58.100 0.021 0.000 1.091 485 Y CB 2.702 41.174 38.460 0.020 0.000 1.182 485 Y HN 0.446 nan 8.280 nan 0.000 0.450 486 K N 3.259 123.737 120.400 0.131 0.000 2.276 486 K HA 0.245 4.568 4.320 0.004 0.000 0.285 486 K C -0.458 176.182 176.600 0.066 0.000 1.062 486 K CA -0.379 55.951 56.287 0.071 0.000 0.918 486 K CB 0.562 33.086 32.500 0.040 0.000 1.055 486 K HN 0.501 nan 8.250 nan 0.000 0.477 487 Q N 4.272 124.099 119.800 0.045 0.000 2.260 487 Q HA 0.165 4.507 4.340 0.004 0.000 0.242 487 Q C -1.724 174.283 176.000 0.012 0.000 0.932 487 Q CA -2.040 53.777 55.803 0.023 0.000 0.891 487 Q CB 0.521 29.266 28.738 0.011 0.000 1.222 487 Q HN 0.470 nan 8.270 nan 0.000 0.453 488 P HA -0.180 nan 4.420 nan 0.000 0.218 488 P C 0.463 177.763 177.300 -0.000 0.000 1.146 488 P CA 1.441 64.541 63.100 -0.000 0.000 0.813 488 P CB 0.177 31.873 31.700 -0.007 0.000 0.778 489 D N -2.046 118.354 120.400 -0.001 0.000 2.349 489 D HA 0.072 4.715 4.640 0.004 0.000 0.224 489 D C 1.471 177.772 176.300 0.002 0.000 1.029 489 D CA 0.673 54.672 54.000 -0.001 0.000 0.879 489 D CB -0.834 39.964 40.800 -0.004 0.000 0.906 489 D HN 0.241 nan 8.370 nan 0.000 0.528 490 G N 0.047 108.850 108.800 0.006 0.000 2.217 490 G HA2 -0.301 3.662 3.960 0.004 0.000 0.246 490 G HA3 -0.301 3.662 3.960 0.004 0.000 0.246 490 G C 0.501 175.406 174.900 0.009 0.000 0.990 490 G CA 0.423 45.527 45.100 0.008 0.000 0.627 490 G HN 0.862 nan 8.290 nan 0.000 0.522 491 S N -0.025 115.680 115.700 0.008 0.000 2.600 491 S HA 0.628 5.101 4.470 0.004 0.000 0.265 491 S C 0.096 174.704 174.600 0.013 0.000 1.325 491 S CA 0.846 59.050 58.200 0.007 0.000 1.002 491 S CB 1.683 64.886 63.200 0.004 0.000 0.921 491 S HN 0.729 nan 8.310 nan 0.000 0.554 492 T N 1.984 116.542 114.554 0.007 0.000 2.829 492 T HA 0.541 4.894 4.350 0.004 0.000 0.280 492 T C -0.842 173.864 174.700 0.010 0.000 0.999 492 T CA -0.584 61.522 62.100 0.011 0.000 0.983 492 T CB 1.196 70.052 68.868 -0.020 0.000 0.968 492 T HN 0.620 nan 8.240 nan 0.000 0.446 493 L N 3.122 124.384 121.223 0.066 0.000 2.307 493 L HA 0.766 5.108 4.340 0.004 0.000 0.284 493 L C 0.623 177.551 176.870 0.097 0.000 1.023 493 L CA 1.020 55.911 54.840 0.084 0.000 0.810 493 L CB 0.186 42.321 42.059 0.127 0.000 1.231 493 L HN 0.996 nan 8.230 nan 0.000 0.423 494 G N 3.917 112.700 108.800 -0.028 0.000 2.512 494 G HA2 -0.237 3.726 3.960 0.004 0.000 0.240 494 G HA3 -0.237 3.726 3.960 0.004 0.000 0.240 494 G C -0.720 173.912 174.900 -0.447 0.000 1.246 494 G CA 0.021 45.059 45.100 -0.104 0.000 0.919 494 G HN 0.868 nan 8.290 nan 0.000 0.577 495 D N 1.645 121.876 120.400 -0.281 0.000 2.365 495 D HA 0.518 5.160 4.640 0.004 0.000 0.237 495 D C -0.871 175.341 176.300 -0.146 0.000 1.190 495 D CA -1.912 51.896 54.000 -0.320 0.000 0.867 495 D CB 1.241 42.159 40.800 0.196 0.000 1.050 495 D HN 0.007 nan 8.370 nan 0.000 0.491 496 P HA -0.090 nan 4.420 nan 0.000 0.221 496 P C 0.927 178.225 177.300 -0.003 0.000 1.145 496 P CA 0.801 63.862 63.100 -0.065 0.000 0.795 496 P CB 0.250 31.916 31.700 -0.055 0.000 0.775 497 A N -0.198 122.643 122.820 0.035 0.000 2.019 497 A HA -0.153 4.169 4.320 0.004 0.000 0.219 497 A C 1.759 179.390 177.584 0.079 0.000 1.164 497 A CA 1.479 53.562 52.037 0.077 0.000 0.644 497 A CB -0.929 18.146 19.000 0.125 0.000 0.805 497 A HN 0.161 nan 8.150 nan 0.000 0.449 498 N N -0.381 118.358 118.700 0.066 0.000 2.235 498 N HA 0.131 4.874 4.740 0.004 0.000 0.209 498 N C 1.189 176.714 175.510 0.026 0.000 1.122 498 N CA 0.249 53.344 53.050 0.075 0.000 0.845 498 N CB 0.537 39.081 38.487 0.095 0.000 1.004 498 N HN 0.214 nan 8.380 nan 0.000 0.499 499 V N 1.163 121.070 119.914 -0.011 0.000 2.255 499 V HA -0.284 3.839 4.120 0.004 0.000 0.247 499 V C 2.620 178.680 176.094 -0.056 0.000 1.051 499 V CA 1.857 64.130 62.300 -0.046 0.000 1.018 499 V CB -0.402 31.407 31.823 -0.023 0.000 0.641 499 V HN 0.378 nan 8.190 nan 0.000 0.445 500 Q N -1.069 118.703 119.800 -0.047 0.000 2.050 500 Q HA -0.251 4.092 4.340 0.004 0.000 0.202 500 Q C 2.205 178.062 176.000 -0.238 0.000 0.980 500 Q CA 2.331 58.056 55.803 -0.130 0.000 0.840 500 Q CB -0.231 28.436 28.738 -0.119 0.000 0.898 500 Q HN 0.633 nan 8.270 nan 0.000 0.424 501 F N 1.000 120.746 119.950 -0.340 0.000 2.134 501 F HA -0.200 4.330 4.527 0.004 0.000 0.299 501 F C 2.160 177.823 175.800 -0.227 0.000 1.097 501 F CA 1.961 59.739 58.000 -0.370 0.000 1.264 501 F CB -0.532 38.328 39.000 -0.232 0.000 1.001 501 F HN 0.029 nan 8.300 nan 0.000 0.479 502 T N 0.094 114.546 114.554 -0.170 0.000 2.665 502 T HA -0.257 4.096 4.350 0.004 0.000 0.268 502 T C 1.737 176.343 174.700 -0.157 0.000 1.035 502 T CA 1.958 63.939 62.100 -0.198 0.000 1.151 502 T CB -0.428 68.336 68.868 -0.174 0.000 0.862 502 T HN 0.404 nan 8.240 nan 0.000 0.438 503 E N 0.363 120.477 120.200 -0.144 0.000 2.085 503 E HA -0.077 4.275 4.350 0.004 0.000 0.194 503 E C 2.196 178.699 176.600 -0.161 0.000 0.994 503 E CA 0.931 57.269 56.400 -0.103 0.000 0.801 503 E CB -0.291 29.351 29.700 -0.096 0.000 0.743 503 E HN 0.483 nan 8.360 nan 0.000 0.453 504 I N 0.573 120.974 120.570 -0.282 0.000 2.163 504 I HA -0.354 3.818 4.170 0.004 0.000 0.243 504 I C 2.438 178.383 176.117 -0.286 0.000 1.085 504 I CA 0.774 61.905 61.300 -0.282 0.000 1.347 504 I CB -0.293 37.501 38.000 -0.342 0.000 1.044 504 I HN 0.286 nan 8.210 nan 0.000 0.408 505 C N 0.783 119.821 119.300 -0.437 0.000 2.413 505 C HA -0.174 4.288 4.460 0.004 0.000 0.276 505 C C 2.720 177.700 174.990 -0.015 0.000 1.236 505 C CA 0.642 59.463 59.018 -0.330 0.000 1.735 505 C CB -0.891 26.528 27.740 -0.535 0.000 2.031 505 C HN 0.431 nan 8.230 nan 0.000 0.474 506 I N 0.679 121.302 120.570 0.088 0.000 2.163 506 I HA -0.322 3.851 4.170 0.004 0.000 0.243 506 I C 2.792 178.916 176.117 0.013 0.000 1.085 506 I CA 2.093 63.468 61.300 0.125 0.000 1.347 506 I CB -0.732 37.338 38.000 0.116 0.000 1.044 506 I HN 0.501 nan 8.210 nan 0.000 0.408 507 Q N 0.590 120.362 119.800 -0.046 0.000 2.096 507 Q HA -0.260 4.083 4.340 0.004 0.000 0.204 507 Q C 2.059 178.004 176.000 -0.093 0.000 0.982 507 Q CA 1.425 57.179 55.803 -0.081 0.000 0.850 507 Q CB 0.023 28.692 28.738 -0.115 0.000 0.901 507 Q HN 0.437 nan 8.270 nan 0.000 0.422 508 Q N -0.935 118.806 119.800 -0.098 0.000 2.488 508 Q HA 0.044 4.386 4.340 0.004 0.000 0.211 508 Q C 1.060 177.017 176.000 -0.072 0.000 0.967 508 Q CA 1.133 56.875 55.803 -0.102 0.000 0.926 508 Q CB 0.726 29.383 28.738 -0.135 0.000 0.992 508 Q HN 0.655 nan 8.270 nan 0.000 0.506 509 G N -0.666 108.119 108.800 -0.026 0.000 2.205 509 G HA2 -0.197 3.766 3.960 0.004 0.000 0.180 509 G HA3 -0.197 3.766 3.960 0.004 0.000 0.180 509 G C -0.516 174.417 174.900 0.055 0.000 1.004 509 G CA -0.306 44.787 45.100 -0.011 0.000 0.670 509 G HN 0.262 nan 8.290 nan 0.000 0.496 510 W N 3.593 124.825 121.300 -0.113 0.000 2.264 510 W HA 0.559 5.222 4.660 0.004 0.000 0.331 510 W C 0.137 176.628 176.519 -0.047 0.000 1.364 510 W CA -0.467 56.827 57.345 -0.084 0.000 1.253 510 W CB 0.694 30.103 29.460 -0.085 0.000 1.215 510 W HN -0.063 nan 8.180 nan 0.000 0.561 511 K N 6.543 126.641 120.400 -0.502 0.000 2.250 511 K HA 0.405 4.727 4.320 0.004 0.000 0.280 511 K C -0.103 175.856 176.600 -1.067 0.000 1.098 511 K CA -0.265 55.683 56.287 -0.565 0.000 0.916 511 K CB 0.275 32.577 32.500 -0.329 0.000 1.209 511 K HN 0.473 nan 8.250 nan 0.000 0.461 512 A N 4.861 127.114 122.820 -0.945 0.000 2.409 512 A HA 0.342 4.664 4.320 0.004 0.000 0.267 512 A C -1.335 175.921 177.584 -0.548 0.000 1.127 512 A CA -1.045 50.362 52.037 -1.050 0.000 0.795 512 A CB 0.248 19.032 19.000 -0.360 0.000 1.061 512 A HN 0.362 nan 8.150 nan 0.000 0.502 513 P HA -0.050 nan 4.420 nan 0.000 0.223 513 P C -0.107 177.057 177.300 -0.227 0.000 1.151 513 P CA 0.334 63.311 63.100 -0.205 0.000 0.787 513 P CB 0.047 31.717 31.700 -0.049 0.000 0.788 514 R N -1.432 118.859 120.500 -0.349 0.000 3.261 514 R HA -0.089 4.253 4.340 0.004 0.000 0.257 514 R C 0.602 176.733 176.300 -0.282 0.000 1.014 514 R CA 0.242 55.902 56.100 -0.733 0.000 0.681 514 R CB -2.526 27.341 30.300 -0.722 0.000 1.155 514 R HN 0.350 nan 8.270 nan 0.000 0.424 515 G N -0.513 108.292 108.800 0.009 0.000 2.887 515 G HA2 0.434 4.396 3.960 0.004 0.000 0.277 515 G HA3 0.434 4.396 3.960 0.004 0.000 0.277 515 G C 0.238 175.230 174.900 0.154 0.000 1.346 515 G CA -0.583 44.563 45.100 0.077 0.000 1.058 515 G HN 0.213 nan 8.290 nan 0.000 0.535 516 R N -1.624 118.898 120.500 0.037 0.000 2.200 516 R HA 0.208 4.550 4.340 0.004 0.000 0.208 516 R C -0.140 175.867 176.300 -0.488 0.000 1.033 516 R CA 0.684 56.678 56.100 -0.177 0.000 1.000 516 R CB -0.070 30.065 30.300 -0.275 0.000 0.906 516 R HN 0.338 nan 8.270 nan 0.000 0.462 517 F N 1.036 121.011 119.950 0.042 0.000 2.593 517 F HA 0.283 4.813 4.527 0.004 0.000 0.336 517 F C -1.127 174.738 175.800 0.109 0.000 1.491 517 F CA -1.175 56.654 58.000 -0.284 0.000 1.114 517 F CB 0.952 39.537 39.000 -0.693 0.000 1.468 517 F HN -0.201 nan 8.300 nan 0.000 0.579 518 D N 1.735 122.409 120.400 0.457 0.000 2.313 518 D HA 0.198 4.840 4.640 0.004 0.000 0.239 518 D C 0.192 176.828 176.300 0.560 0.000 1.142 518 D CA -0.017 54.291 54.000 0.514 0.000 0.847 518 D CB 2.269 43.418 40.800 0.582 0.000 1.082 518 D HN -0.022 nan 8.370 nan 0.000 0.480 519 V N 3.671 123.859 119.914 0.457 0.000 2.540 519 V HA -0.038 4.085 4.120 0.004 0.000 0.297 519 V C 1.009 177.172 176.094 0.115 0.000 1.024 519 V CA -0.166 62.259 62.300 0.208 0.000 1.105 519 V CB 0.130 32.028 31.823 0.124 0.000 0.938 519 V HN 0.359 nan 8.190 nan 0.000 0.482 520 L N 8.497 129.679 121.223 -0.068 0.000 2.467 520 L HA 0.284 4.626 4.340 0.004 0.000 0.270 520 L C -1.671 175.018 176.870 -0.301 0.000 1.205 520 L CA -1.345 53.308 54.840 -0.312 0.000 0.828 520 L CB 0.591 42.557 42.059 -0.155 0.000 1.101 520 L HN 0.490 nan 8.230 nan 0.000 0.479 521 P HA 0.140 nan 4.420 nan 0.000 0.274 521 P C -0.850 176.380 177.300 -0.116 0.000 1.237 521 P CA -0.409 62.494 63.100 -0.328 0.000 0.793 521 P CB 0.735 32.080 31.700 -0.591 0.000 0.977 522 L N 1.423 122.666 121.223 0.032 0.000 2.349 522 L HA 0.264 4.607 4.340 0.004 0.000 0.275 522 L C 0.466 177.412 176.870 0.125 0.000 1.115 522 L CA -0.649 54.271 54.840 0.133 0.000 0.820 522 L CB 0.360 42.555 42.059 0.227 0.000 1.135 522 L HN 0.259 nan 8.230 nan 0.000 0.445 523 L N 5.285 126.616 121.223 0.181 0.000 2.342 523 L HA 0.532 4.875 4.340 0.004 0.000 0.276 523 L C -0.974 175.907 176.870 0.017 0.000 0.997 523 L CA 0.003 54.870 54.840 0.045 0.000 0.838 523 L CB 1.101 43.203 42.059 0.071 0.000 1.224 523 L HN 0.369 nan 8.230 nan 0.000 0.416 524 L N 4.702 125.897 121.223 -0.047 0.000 2.356 524 L HA 0.572 4.915 4.340 0.004 0.000 0.277 524 L C -0.527 176.255 176.870 -0.146 0.000 0.996 524 L CA -0.543 54.290 54.840 -0.012 0.000 0.822 524 L CB 1.971 44.085 42.059 0.092 0.000 1.256 524 L HN 0.593 nan 8.230 nan 0.000 0.413 525 Q N 2.892 122.620 119.800 -0.121 0.000 2.348 525 Q HA 0.732 5.075 4.340 0.004 0.000 0.265 525 Q C -1.315 174.540 176.000 -0.242 0.000 0.998 525 Q CA -0.562 55.135 55.803 -0.176 0.000 0.831 525 Q CB 2.074 30.823 28.738 0.018 0.000 1.251 525 Q HN 0.769 nan 8.270 nan 0.000 0.456 526 A N 4.288 126.888 122.820 -0.368 0.000 2.318 526 A HA 0.397 4.719 4.320 0.004 0.000 0.324 526 A C 0.128 177.202 177.584 -0.849 0.000 1.170 526 A CA -0.375 51.166 52.037 -0.827 0.000 0.810 526 A CB 0.711 19.471 19.000 -0.401 0.000 1.198 526 A HN 1.122 nan 8.150 nan 0.000 0.484 527 N N 1.026 118.881 118.700 -1.409 0.000 2.747 527 N HA -0.241 4.501 4.740 0.004 0.000 0.249 527 N C 0.991 176.367 175.510 -0.225 0.000 1.107 527 N CA 1.368 54.098 53.050 -0.535 0.000 0.707 527 N CB -0.693 37.661 38.487 -0.222 0.000 1.054 527 N HN 2.240 nan 8.380 nan 0.000 0.555 528 G N -1.133 107.527 108.800 -0.232 0.000 2.189 528 G HA2 -0.331 3.632 3.960 0.004 0.000 0.267 528 G HA3 -0.331 3.632 3.960 0.004 0.000 0.267 528 G C 0.192 175.059 174.900 -0.055 0.000 0.975 528 G CA 0.591 45.617 45.100 -0.124 0.000 0.644 528 G HN 0.578 nan 8.290 nan 0.000 0.537 529 N N 1.226 119.858 118.700 -0.113 0.000 2.399 529 N HA 0.272 5.015 4.740 0.004 0.000 0.250 529 N C -0.063 175.384 175.510 -0.105 0.000 1.272 529 N CA -0.176 52.831 53.050 -0.070 0.000 0.928 529 N CB 0.280 38.714 38.487 -0.089 0.000 1.158 529 N HN 0.174 nan 8.380 nan 0.000 0.463 530 D N 1.429 121.777 120.400 -0.087 0.000 2.488 530 D HA 0.090 4.733 4.640 0.004 0.000 0.238 530 D C -1.766 174.297 176.300 -0.394 0.000 1.138 530 D CA -0.436 53.399 54.000 -0.274 0.000 0.873 530 D CB 0.112 40.922 40.800 0.015 0.000 1.183 530 D HN 0.288 nan 8.370 nan 0.000 0.458 531 P HA 0.147 nan 4.420 nan 0.000 0.272 531 P C -0.670 176.375 177.300 -0.426 0.000 1.240 531 P CA -0.251 62.444 63.100 -0.676 0.000 0.791 531 P CB 1.115 31.990 31.700 -1.376 0.000 0.978 532 E N 0.158 120.153 120.200 -0.342 0.000 2.317 532 E HA 0.475 4.827 4.350 0.004 0.000 0.270 532 E C -0.696 175.569 176.600 -0.558 0.000 0.885 532 E CA -0.925 55.231 56.400 -0.407 0.000 0.760 532 E CB 1.742 31.203 29.700 -0.398 0.000 1.227 532 E HN 0.328 nan 8.360 nan 0.000 0.434 533 L N 2.406 123.213 121.223 -0.693 0.000 2.334 533 L HA 0.521 4.864 4.340 0.004 0.000 0.277 533 L C -0.929 175.310 176.870 -1.052 0.000 1.075 533 L CA -0.258 54.218 54.840 -0.607 0.000 0.804 533 L CB 0.340 42.182 42.059 -0.361 0.000 1.174 533 L HN 0.453 nan 8.230 nan 0.000 0.438 534 F N 0.518 120.289 119.950 -0.300 0.000 2.608 534 F HA 0.298 4.828 4.527 0.004 0.000 0.309 534 F C -0.225 175.433 175.800 -0.235 0.000 1.103 534 F CA -0.680 57.035 58.000 -0.474 0.000 0.954 534 F CB 1.747 40.155 39.000 -0.988 0.000 1.267 534 F HN 0.339 nan 8.300 nan 0.000 0.444 535 Q N 3.950 123.768 119.800 0.029 0.000 2.303 535 Q HA 0.485 4.828 4.340 0.004 0.000 0.257 535 Q C -0.565 175.616 176.000 0.302 0.000 0.941 535 Q CA -0.523 55.371 55.803 0.151 0.000 0.931 535 Q CB 0.978 29.817 28.738 0.168 0.000 1.215 535 Q HN 0.716 nan 8.270 nan 0.000 0.437 536 I N 6.583 127.339 120.570 0.309 0.000 2.752 536 I HA -0.002 4.170 4.170 0.004 0.000 0.289 536 I C -1.907 174.337 176.117 0.211 0.000 1.197 536 I CA -1.534 59.940 61.300 0.290 0.000 1.432 536 I CB 0.213 38.293 38.000 0.133 0.000 1.359 536 I HN 0.470 nan 8.210 nan 0.000 0.571 537 P HA 0.054 nan 4.420 nan 0.000 0.263 537 P C -2.029 175.332 177.300 0.102 0.000 1.195 537 P CA -0.939 62.245 63.100 0.141 0.000 0.762 537 P CB 0.146 31.909 31.700 0.106 0.000 0.799 538 P HA -0.215 nan 4.420 nan 0.000 0.217 538 P C 1.361 178.703 177.300 0.069 0.000 1.148 538 P CA 1.354 64.509 63.100 0.091 0.000 0.828 538 P CB -0.220 31.537 31.700 0.096 0.000 0.783 539 E N -0.447 119.789 120.200 0.060 0.000 2.333 539 E HA -0.149 4.204 4.350 0.004 0.000 0.198 539 E C 1.309 177.930 176.600 0.035 0.000 1.007 539 E CA 1.052 57.478 56.400 0.043 0.000 0.845 539 E CB -0.874 28.848 29.700 0.037 0.000 0.766 539 E HN 0.219 nan 8.360 nan 0.000 0.507 540 L N 0.899 122.144 121.223 0.037 0.000 2.529 540 L HA 0.112 4.454 4.340 0.004 0.000 0.223 540 L C 0.500 177.389 176.870 0.031 0.000 1.113 540 L CA 0.309 55.165 54.840 0.026 0.000 0.861 540 L CB 0.624 42.690 42.059 0.012 0.000 1.012 540 L HN -0.109 nan 8.230 nan 0.000 0.461 541 V N 1.475 121.413 119.914 0.039 0.000 2.288 541 V HA 0.212 4.334 4.120 0.004 0.000 0.266 541 V C -0.039 176.089 176.094 0.056 0.000 1.048 541 V CA -0.809 61.515 62.300 0.040 0.000 0.842 541 V CB 1.182 33.028 31.823 0.038 0.000 1.064 541 V HN -0.025 nan 8.190 nan 0.000 0.472 542 L N 5.711 126.970 121.223 0.060 0.000 2.360 542 L HA 0.418 4.761 4.340 0.004 0.000 0.276 542 L C 0.217 177.126 176.870 0.065 0.000 1.121 542 L CA 0.813 55.680 54.840 0.045 0.000 0.845 542 L CB 0.389 42.468 42.059 0.033 0.000 1.143 542 L HN 0.646 nan 8.230 nan 0.000 0.452 543 E N 3.332 123.550 120.200 0.029 0.000 2.312 543 E HA 0.602 4.954 4.350 0.004 0.000 0.267 543 E C -1.475 175.077 176.600 -0.080 0.000 0.894 543 E CA -0.986 55.432 56.400 0.030 0.000 0.773 543 E CB 2.521 32.271 29.700 0.083 0.000 1.241 543 E HN 0.347 nan 8.360 nan 0.000 0.432 544 V N 2.978 122.818 119.914 -0.123 0.000 2.443 544 V HA 0.306 4.428 4.120 0.004 0.000 0.293 544 V C -2.421 173.643 176.094 -0.050 0.000 1.021 544 V CA -2.090 60.088 62.300 -0.204 0.000 0.848 544 V CB 1.340 32.814 31.823 -0.583 0.000 0.998 544 V HN 0.539 nan 8.190 nan 0.000 0.424 545 P HA 0.268 nan 4.420 nan 0.000 0.271 545 P C -0.692 176.659 177.300 0.085 0.000 1.216 545 P CA -0.162 62.947 63.100 0.015 0.000 0.771 545 P CB 0.571 32.279 31.700 0.014 0.000 0.864 546 I N 4.419 125.087 120.570 0.164 0.000 2.342 546 I HA 0.344 4.516 4.170 0.004 0.000 0.291 546 I C 1.100 177.417 176.117 0.332 0.000 1.010 546 I CA -0.286 61.176 61.300 0.270 0.000 1.308 546 I CB 0.202 38.452 38.000 0.418 0.000 1.400 546 I HN 0.463 nan 8.210 nan 0.000 0.488 547 R N 5.305 125.953 120.500 0.248 0.000 2.836 547 R HA 0.510 4.853 4.340 0.004 0.000 0.269 547 R C -1.287 175.069 176.300 0.094 0.000 1.010 547 R CA -0.695 55.562 56.100 0.261 0.000 0.930 547 R CB 2.166 32.604 30.300 0.230 0.000 1.218 547 R HN 0.597 nan 8.270 nan 0.000 0.473 548 H N 1.865 120.845 119.070 -0.150 0.000 2.469 548 H HA 0.303 4.862 4.556 0.004 0.000 0.342 548 H C -1.762 173.259 175.328 -0.511 0.000 1.115 548 H CA -2.020 53.770 56.048 -0.431 0.000 1.204 548 H CB 2.493 31.910 29.762 -0.575 0.000 1.492 548 H HN 0.329 nan 8.280 nan 0.000 0.499 549 P HA -0.096 nan 4.420 nan 0.000 0.218 549 P C 0.436 177.432 177.300 -0.506 0.000 1.149 549 P CA 1.349 63.742 63.100 -1.178 0.000 0.817 549 P CB 0.715 31.571 31.700 -1.407 0.000 0.785 550 K N -2.022 118.176 120.400 -0.336 0.000 2.350 550 K HA 0.141 4.464 4.320 0.004 0.000 0.196 550 K C 0.299 176.817 176.600 -0.137 0.000 1.084 550 K CA 0.140 56.275 56.287 -0.253 0.000 0.967 550 K CB 0.111 32.382 32.500 -0.382 0.000 0.950 550 K HN 0.015 nan 8.250 nan 0.000 0.512 551 F N 2.544 122.406 119.950 -0.146 0.000 2.368 551 F HA 0.108 4.638 4.527 0.004 0.000 0.362 551 F C 1.072 176.563 175.800 -0.516 0.000 1.137 551 F CA -1.614 56.030 58.000 -0.593 0.000 1.161 551 F CB 0.636 38.861 39.000 -1.291 0.000 1.265 551 F HN -0.011 nan 8.300 nan 0.000 0.530 552 D N 3.619 123.955 120.400 -0.107 0.000 2.264 552 D HA -0.164 4.479 4.640 0.004 0.000 0.208 552 D C 2.012 178.344 176.300 0.053 0.000 0.966 552 D CA 0.999 54.998 54.000 -0.002 0.000 0.864 552 D CB 0.000 40.842 40.800 0.070 0.000 0.933 552 D HN 0.635 nan 8.370 nan 0.000 0.499 553 W N -0.657 120.741 121.300 0.164 0.000 2.699 553 W HA -0.033 4.630 4.660 0.004 0.000 0.249 553 W C 1.179 177.769 176.519 0.118 0.000 1.280 553 W CA -0.437 56.966 57.345 0.096 0.000 1.345 553 W CB -1.200 28.270 29.460 0.016 0.000 1.128 553 W HN -0.081 nan 8.180 nan 0.000 0.642 554 F N 3.843 123.671 119.950 -0.203 0.000 2.171 554 F HA -0.219 4.310 4.527 0.004 0.000 0.300 554 F C 2.670 178.536 175.800 0.110 0.000 1.090 554 F CA 2.965 60.922 58.000 -0.070 0.000 1.293 554 F CB -0.218 38.644 39.000 -0.231 0.000 1.013 554 F HN -0.132 nan 8.300 nan 0.000 0.486 555 K N -0.662 119.910 120.400 0.287 0.000 2.147 555 K HA -0.180 4.143 4.320 0.004 0.000 0.205 555 K C 1.174 177.855 176.600 0.136 0.000 1.049 555 K CA 1.869 58.284 56.287 0.213 0.000 0.936 555 K CB -0.640 31.960 32.500 0.167 0.000 0.722 555 K HN 0.201 nan 8.250 nan 0.000 0.446 556 D N 1.253 121.738 120.400 0.143 0.000 2.363 556 D HA -0.015 4.628 4.640 0.004 0.000 0.226 556 D C 1.695 178.031 176.300 0.061 0.000 1.020 556 D CA 0.548 54.612 54.000 0.107 0.000 0.892 556 D CB 0.067 40.944 40.800 0.128 0.000 0.900 556 D HN 0.292 nan 8.370 nan 0.000 0.531 557 L N -0.088 121.141 121.223 0.010 0.000 2.376 557 L HA 0.039 4.382 4.340 0.004 0.000 0.219 557 L C 1.627 178.497 176.870 0.001 0.000 1.133 557 L CA 0.609 55.413 54.840 -0.060 0.000 0.816 557 L CB -0.417 41.492 42.059 -0.250 0.000 0.933 557 L HN 0.076 nan 8.230 nan 0.000 0.449 558 G N 0.649 109.473 108.800 0.040 0.000 2.176 558 G HA2 -0.273 3.690 3.960 0.004 0.000 0.252 558 G HA3 -0.273 3.690 3.960 0.004 0.000 0.252 558 G C 0.084 175.044 174.900 0.101 0.000 1.024 558 G CA -0.129 45.023 45.100 0.086 0.000 0.755 558 G HN 0.234 nan 8.290 nan 0.000 0.507 559 L N -0.202 121.038 121.223 0.030 0.000 2.375 559 L HA 0.702 5.045 4.340 0.004 0.000 0.271 559 L C 0.765 177.536 176.870 -0.165 0.000 1.107 559 L CA -0.366 54.436 54.840 -0.064 0.000 0.806 559 L CB 1.293 43.284 42.059 -0.113 0.000 1.146 559 L HN 0.482 nan 8.230 nan 0.000 0.447 560 K N 1.173 121.261 120.400 -0.521 0.000 2.499 560 K HA 0.553 4.876 4.320 0.004 0.000 0.277 560 K C -1.796 174.808 176.600 0.006 0.000 1.025 560 K CA -1.044 55.092 56.287 -0.252 0.000 0.900 560 K CB 2.485 34.775 32.500 -0.350 0.000 1.494 560 K HN 0.560 nan 8.250 nan 0.000 0.442 561 W N 1.452 122.740 121.300 -0.021 0.000 3.075 561 W HA 0.348 5.010 4.660 0.004 0.000 0.334 561 W C -1.303 175.314 176.519 0.162 0.000 1.243 561 W CA -0.860 56.553 57.345 0.114 0.000 1.170 561 W CB 1.765 31.188 29.460 -0.061 0.000 1.452 561 W HN 0.707 nan 8.180 nan 0.000 0.572 562 Y N 0.130 120.360 120.300 -0.116 0.000 2.316 562 Y HA 0.582 5.135 4.550 0.004 0.000 0.324 562 Y C 0.969 177.091 175.900 0.369 0.000 1.267 562 Y CA -0.041 58.070 58.100 0.017 0.000 1.311 562 Y CB 0.315 38.647 38.460 -0.214 0.000 1.267 562 Y HN 0.426 nan 8.280 nan 0.000 0.516 563 G N 1.106 110.151 108.800 0.408 0.000 2.551 563 G HA2 0.011 3.974 3.960 0.004 0.000 0.216 563 G HA3 0.011 3.974 3.960 0.004 0.000 0.216 563 G C -0.332 174.929 174.900 0.602 0.000 1.137 563 G CA 0.060 45.456 45.100 0.493 0.000 0.798 563 G HN 0.533 nan 8.290 nan 0.000 0.536 564 L N 2.529 124.068 121.223 0.527 0.000 2.277 564 L HA 0.495 4.837 4.340 0.004 0.000 0.284 564 L C -2.378 174.653 176.870 0.269 0.000 1.028 564 L CA -2.647 52.389 54.840 0.326 0.000 0.835 564 L CB 1.766 43.948 42.059 0.206 0.000 1.215 564 L HN -0.182 nan 8.230 nan 0.000 0.425 565 P HA 0.391 nan 4.420 nan 0.000 0.293 565 P C -1.435 175.769 177.300 -0.159 0.000 1.313 565 P CA -0.384 62.584 63.100 -0.220 0.000 0.787 565 P CB 1.564 32.744 31.700 -0.866 0.000 0.910 566 A N 4.149 126.872 122.820 -0.161 0.000 2.651 566 A HA 0.398 4.721 4.320 0.004 0.000 0.290 566 A C -0.510 176.829 177.584 -0.408 0.000 1.185 566 A CA -0.591 51.284 52.037 -0.270 0.000 0.746 566 A CB 0.713 19.582 19.000 -0.217 0.000 1.213 566 A HN 0.287 nan 8.150 nan 0.000 0.429 567 V N 2.672 122.166 119.914 -0.700 0.000 2.555 567 V HA 0.326 4.448 4.120 0.004 0.000 0.286 567 V C 1.204 176.842 176.094 -0.760 0.000 1.044 567 V CA 1.132 62.981 62.300 -0.752 0.000 1.026 567 V CB 1.299 32.576 31.823 -0.911 0.000 0.981 567 V HN 1.119 nan 8.190 nan 0.000 0.480 568 S N 1.627 117.090 115.700 -0.395 0.000 2.733 568 S HA 0.061 4.533 4.470 0.004 0.000 0.247 568 S C 0.777 175.314 174.600 -0.106 0.000 1.043 568 S CA -0.066 57.992 58.200 -0.237 0.000 1.066 568 S CB -0.075 63.023 63.200 -0.170 0.000 1.045 568 S HN 0.804 nan 8.310 nan 0.000 0.586 569 N N 1.165 119.803 118.700 -0.104 0.000 2.204 569 N HA 0.306 5.048 4.740 0.004 0.000 0.219 569 N C 0.001 175.524 175.510 0.022 0.000 1.151 569 N CA -0.298 52.728 53.050 -0.040 0.000 0.867 569 N CB -0.195 38.257 38.487 -0.057 0.000 1.043 569 N HN 0.381 nan 8.380 nan 0.000 0.516 570 M N 0.394 120.028 119.600 0.057 0.000 2.494 570 M HA 0.393 4.876 4.480 0.004 0.000 0.300 570 M C -0.564 175.850 176.300 0.191 0.000 1.189 570 M CA -0.942 54.437 55.300 0.131 0.000 0.982 570 M CB 2.166 34.862 32.600 0.160 0.000 1.534 570 M HN 0.010 nan 8.290 nan 0.000 0.488 571 L N 2.216 123.551 121.223 0.187 0.000 2.322 571 L HA 0.544 4.887 4.340 0.004 0.000 0.281 571 L C -1.496 175.506 176.870 0.220 0.000 1.014 571 L CA -1.000 53.948 54.840 0.179 0.000 0.815 571 L CB 1.380 43.494 42.059 0.092 0.000 1.247 571 L HN 0.575 nan 8.230 nan 0.000 0.421 572 L N 5.000 126.365 121.223 0.237 0.000 2.257 572 L HA 0.423 4.765 4.340 0.004 0.000 0.290 572 L C -0.380 176.534 176.870 0.074 0.000 1.044 572 L CA 0.253 55.141 54.840 0.079 0.000 0.810 572 L CB 1.228 43.342 42.059 0.093 0.000 1.193 572 L HN 0.711 nan 8.230 nan 0.000 0.425 573 E N 6.020 126.180 120.200 -0.067 0.000 2.133 573 E HA 0.486 4.838 4.350 0.004 0.000 0.274 573 E C -1.425 175.106 176.600 -0.114 0.000 0.930 573 E CA -0.486 55.883 56.400 -0.053 0.000 0.770 573 E CB 0.867 30.529 29.700 -0.063 0.000 1.104 573 E HN 0.731 nan 8.360 nan 0.000 0.403 574 I N 3.740 124.248 120.570 -0.103 0.000 2.468 574 I HA 0.320 4.493 4.170 0.004 0.000 0.285 574 I C 0.670 176.545 176.117 -0.404 0.000 1.039 574 I CA -0.679 60.422 61.300 -0.333 0.000 1.074 574 I CB 1.990 39.758 38.000 -0.388 0.000 1.228 574 I HN 0.872 nan 8.210 nan 0.000 0.436 575 G N 4.225 112.777 108.800 -0.413 0.000 2.305 575 G HA2 -0.126 3.837 3.960 0.004 0.000 0.287 575 G HA3 -0.126 3.837 3.960 0.004 0.000 0.287 575 G C 1.036 175.970 174.900 0.057 0.000 1.036 575 G CA 0.700 45.748 45.100 -0.087 0.000 0.887 575 G HN 1.563 nan 8.290 nan 0.000 0.505 576 G N -2.023 106.771 108.800 -0.010 0.000 2.184 576 G HA2 -0.266 3.696 3.960 0.004 0.000 0.264 576 G HA3 -0.266 3.696 3.960 0.004 0.000 0.264 576 G C 0.543 175.406 174.900 -0.062 0.000 0.975 576 G CA 0.711 45.812 45.100 0.002 0.000 0.642 576 G HN 1.364 nan 8.290 nan 0.000 0.536 577 L N 0.472 121.604 121.223 -0.152 0.000 2.375 577 L HA 0.550 4.892 4.340 0.004 0.000 0.271 577 L C 0.364 177.028 176.870 -0.344 0.000 1.107 577 L CA -0.415 54.229 54.840 -0.327 0.000 0.806 577 L CB 0.966 42.714 42.059 -0.519 0.000 1.146 577 L HN 0.160 nan 8.230 nan 0.000 0.447 578 E N 2.732 122.660 120.200 -0.452 0.000 2.145 578 E HA 0.315 4.667 4.350 0.004 0.000 0.262 578 E C -1.457 174.886 176.600 -0.428 0.000 0.883 578 E CA -0.334 55.889 56.400 -0.295 0.000 0.748 578 E CB 1.315 30.925 29.700 -0.151 0.000 1.140 578 E HN 0.288 nan 8.360 nan 0.000 0.417 579 F N 2.032 121.962 119.950 -0.034 0.000 2.309 579 F HA 0.081 4.610 4.527 0.004 0.000 0.366 579 F C 1.584 177.426 175.800 0.069 0.000 1.104 579 F CA -0.452 57.553 58.000 0.007 0.000 1.179 579 F CB 0.923 39.911 39.000 -0.021 0.000 1.437 579 F HN 0.398 nan 8.300 nan 0.000 0.528 580 S N 1.149 116.956 115.700 0.178 0.000 2.522 580 S HA 0.264 4.737 4.470 0.004 0.000 0.227 580 S C 0.788 175.511 174.600 0.206 0.000 0.986 580 S CA 0.215 58.510 58.200 0.159 0.000 0.929 580 S CB 0.074 63.339 63.200 0.109 0.000 0.769 580 S HN 0.474 nan 8.310 nan 0.000 0.529 581 A N 0.982 123.977 122.820 0.292 0.000 2.363 581 A HA 0.596 4.919 4.320 0.004 0.000 0.296 581 A C -0.108 177.723 177.584 0.412 0.000 1.237 581 A CA -0.648 51.596 52.037 0.345 0.000 0.773 581 A CB 0.308 19.533 19.000 0.375 0.000 1.153 581 A HN 1.003 nan 8.150 nan 0.000 0.473 582 C N 0.750 120.240 119.300 0.317 0.000 3.235 582 C HA 0.456 4.919 4.460 0.004 0.000 0.198 582 C C -2.784 172.351 174.990 0.241 0.000 1.527 582 C CA -1.766 57.412 59.018 0.268 0.000 1.167 582 C CB -0.315 27.617 27.740 0.321 0.000 1.938 582 C HN 0.562 nan 8.230 nan 0.000 0.593 583 P HA 0.263 nan 4.420 nan 0.000 0.264 583 P C -0.559 176.765 177.300 0.039 0.000 1.193 583 P CA 1.069 64.132 63.100 -0.061 0.000 0.763 583 P CB 0.358 31.996 31.700 -0.104 0.000 0.810 584 F N -0.057 119.831 119.950 -0.102 0.000 2.603 584 F HA 0.788 5.318 4.527 0.004 0.000 0.317 584 F C -0.556 175.165 175.800 -0.132 0.000 1.066 584 F CA -1.223 56.726 58.000 -0.084 0.000 0.941 584 F CB 1.608 40.423 39.000 -0.309 0.000 1.291 584 F HN 0.382 nan 8.300 nan 0.000 0.472 585 S N 0.038 115.815 115.700 0.129 0.000 2.556 585 S HA 0.944 5.417 4.470 0.004 0.000 0.271 585 S C -0.715 173.849 174.600 -0.060 0.000 1.135 585 S CA -0.192 58.021 58.200 0.023 0.000 0.858 585 S CB 1.488 64.795 63.200 0.178 0.000 1.114 585 S HN 1.442 nan 8.310 nan 0.000 0.468 586 G N 0.022 108.741 108.800 -0.134 0.000 3.366 586 G HA2 0.743 4.705 3.960 0.004 0.000 0.179 586 G HA3 0.743 4.705 3.960 0.004 0.000 0.179 586 G C -1.519 173.377 174.900 -0.006 0.000 1.143 586 G CA -0.356 44.602 45.100 -0.238 0.000 0.810 586 G HN 1.110 nan 8.290 nan 0.000 0.697 587 W N -1.443 119.866 121.300 0.015 0.000 3.029 587 W HA 0.807 5.470 4.660 0.004 0.000 0.339 587 W C -1.523 175.004 176.519 0.013 0.000 1.198 587 W CA -2.239 55.130 57.345 0.041 0.000 1.148 587 W CB 0.453 29.981 29.460 0.113 0.000 1.451 587 W HN 0.445 nan 8.180 nan 0.000 0.564 588 Y N 2.497 122.995 120.300 0.329 0.000 2.336 588 Y HA 0.257 4.809 4.550 0.004 0.000 0.331 588 Y C 0.974 176.941 175.900 0.111 0.000 1.211 588 Y CA -0.569 57.598 58.100 0.111 0.000 1.346 588 Y CB 1.238 39.660 38.460 -0.063 0.000 1.271 588 Y HN 0.402 nan 8.280 nan 0.000 0.538 589 M N 2.465 122.213 119.600 0.246 0.000 2.188 589 M HA 0.289 4.771 4.480 0.004 0.000 0.357 589 M C 1.159 177.461 176.300 0.003 0.000 1.204 589 M CA 0.087 55.465 55.300 0.129 0.000 1.095 589 M CB 1.145 33.800 32.600 0.091 0.000 1.604 589 M HN 0.905 nan 8.290 nan 0.000 0.464 590 G N 1.429 110.188 108.800 -0.068 0.000 2.469 590 G HA2 -0.279 3.684 3.960 0.004 0.000 0.219 590 G HA3 -0.279 3.684 3.960 0.004 0.000 0.219 590 G C 1.162 175.908 174.900 -0.256 0.000 1.150 590 G CA 1.633 46.605 45.100 -0.214 0.000 0.763 590 G HN 0.882 nan 8.290 nan 0.000 0.561 591 T N -0.617 113.826 114.554 -0.184 0.000 2.881 591 T HA -0.063 4.290 4.350 0.004 0.000 0.270 591 T C 1.924 176.469 174.700 -0.259 0.000 1.068 591 T CA 1.608 63.560 62.100 -0.247 0.000 1.131 591 T CB -0.302 68.390 68.868 -0.293 0.000 0.871 591 T HN 0.528 nan 8.240 nan 0.000 0.479 592 E N 0.957 121.029 120.200 -0.213 0.000 2.118 592 E HA -0.071 4.282 4.350 0.004 0.000 0.195 592 E C 2.052 178.401 176.600 -0.419 0.000 0.992 592 E CA 1.455 57.743 56.400 -0.186 0.000 0.804 592 E CB -0.351 29.384 29.700 0.058 0.000 0.741 592 E HN 0.623 nan 8.360 nan 0.000 0.458 593 I N -0.008 120.136 120.570 -0.711 0.000 2.385 593 I HA -0.038 4.134 4.170 0.004 0.000 0.244 593 I C 2.580 178.147 176.117 -0.916 0.000 1.089 593 I CA 0.931 61.531 61.300 -1.166 0.000 1.410 593 I CB -0.459 36.641 38.000 -1.500 0.000 1.117 593 I HN 0.085 nan 8.210 nan 0.000 0.429 594 G N 0.628 109.098 108.800 -0.551 0.000 2.403 594 G HA2 -0.094 3.868 3.960 0.004 0.000 0.216 594 G HA3 -0.094 3.868 3.960 0.004 0.000 0.216 594 G C 1.623 176.459 174.900 -0.107 0.000 1.154 594 G CA 0.807 45.775 45.100 -0.221 0.000 0.784 594 G HN 0.199 nan 8.290 nan 0.000 0.538 595 V N 0.495 120.300 119.914 -0.180 0.000 2.326 595 V HA 0.031 4.153 4.120 0.004 0.000 0.238 595 V C 2.836 178.863 176.094 -0.111 0.000 1.038 595 V CA 1.149 63.372 62.300 -0.129 0.000 1.032 595 V CB -0.349 31.372 31.823 -0.171 0.000 0.675 595 V HN 0.131 nan 8.190 nan 0.000 0.467 596 R N 0.601 121.002 120.500 -0.165 0.000 2.051 596 R HA -0.031 4.311 4.340 0.004 0.000 0.225 596 R C 2.005 178.258 176.300 -0.078 0.000 1.155 596 R CA 1.501 57.530 56.100 -0.117 0.000 0.945 596 R CB -1.233 28.991 30.300 -0.127 0.000 0.840 596 R HN 0.470 nan 8.270 nan 0.000 0.432 597 D N 0.269 120.542 120.400 -0.212 0.000 2.123 597 D HA -0.164 4.479 4.640 0.004 0.000 0.196 597 D C 2.036 178.391 176.300 0.092 0.000 0.992 597 D CA 1.340 55.231 54.000 -0.182 0.000 0.833 597 D CB -0.226 40.060 40.800 -0.856 0.000 0.954 597 D HN 0.384 nan 8.370 nan 0.000 0.455 598 Y N -0.627 119.609 120.300 -0.107 0.000 2.397 598 Y HA -0.004 4.549 4.550 0.004 0.000 0.292 598 Y C 2.245 178.201 175.900 0.094 0.000 1.115 598 Y CA 0.097 58.215 58.100 0.030 0.000 1.208 598 Y CB 0.444 38.892 38.460 -0.020 0.000 1.046 598 Y HN 0.020 nan 8.280 nan 0.000 0.552 599 C N -0.970 118.444 119.300 0.191 0.000 3.403 599 C HA 0.171 4.633 4.460 0.004 0.000 0.317 599 C C 0.166 175.202 174.990 0.076 0.000 1.346 599 C CA -0.679 58.414 59.018 0.126 0.000 1.743 599 C CB -0.551 27.238 27.740 0.081 0.000 2.308 599 C HN 0.223 nan 8.230 nan 0.000 0.675 600 D N 1.711 122.149 120.400 0.064 0.000 2.488 600 D HA -0.007 4.635 4.640 0.004 0.000 0.238 600 D C 0.845 177.182 176.300 0.061 0.000 1.138 600 D CA 0.591 54.616 54.000 0.041 0.000 0.873 600 D CB 0.351 41.173 40.800 0.037 0.000 1.183 600 D HN 0.397 nan 8.370 nan 0.000 0.458 601 N N 0.111 118.835 118.700 0.041 0.000 2.205 601 N HA -0.186 4.556 4.740 0.004 0.000 0.186 601 N C 1.258 176.794 175.510 0.043 0.000 1.015 601 N CA 1.122 54.198 53.050 0.044 0.000 0.862 601 N CB 0.073 38.578 38.487 0.031 0.000 0.986 601 N HN 0.307 nan 8.380 nan 0.000 0.429 602 S N -0.367 115.356 115.700 0.038 0.000 2.605 602 S HA 0.248 4.720 4.470 0.004 0.000 0.217 602 S C 0.876 175.498 174.600 0.036 0.000 0.958 602 S CA -0.340 57.880 58.200 0.032 0.000 0.919 602 S CB 0.365 63.583 63.200 0.031 0.000 0.780 602 S HN 0.089 nan 8.310 nan 0.000 0.507 603 R N 0.206 120.744 120.500 0.063 0.000 2.893 603 R HA 0.396 4.739 4.340 0.004 0.000 0.159 603 R C 0.777 177.116 176.300 0.065 0.000 1.366 603 R CA -0.512 55.642 56.100 0.091 0.000 0.929 603 R CB -1.019 29.396 30.300 0.191 0.000 1.796 603 R HN 0.280 nan 8.270 nan 0.000 0.464 604 Y N 1.504 121.923 120.300 0.198 0.000 2.421 604 Y HA -0.043 4.509 4.550 0.004 0.000 0.292 604 Y C 0.776 176.747 175.900 0.119 0.000 1.136 604 Y CA 1.290 59.499 58.100 0.183 0.000 1.255 604 Y CB -0.212 38.422 38.460 0.289 0.000 0.991 604 Y HN 0.563 nan 8.280 nan 0.000 0.552 605 N N 0.814 119.659 118.700 0.241 0.000 2.727 605 N HA -0.216 4.526 4.740 0.004 0.000 0.251 605 N C 0.515 176.113 175.510 0.146 0.000 1.040 605 N CA 0.367 53.509 53.050 0.153 0.000 0.712 605 N CB -1.059 37.487 38.487 0.099 0.000 0.912 605 N HN 0.623 nan 8.380 nan 0.000 0.545 606 I N -2.836 117.828 120.570 0.156 0.000 3.793 606 I HA 0.036 4.209 4.170 0.004 0.000 0.315 606 I C 1.864 178.053 176.117 0.119 0.000 1.275 606 I CA -0.244 61.118 61.300 0.103 0.000 1.214 606 I CB -0.071 37.945 38.000 0.027 0.000 1.018 606 I HN 0.189 nan 8.210 nan 0.000 0.439 607 L N 1.336 122.653 121.223 0.157 0.000 2.021 607 L HA -0.223 4.120 4.340 0.004 0.000 0.215 607 L C 2.732 179.784 176.870 0.303 0.000 1.074 607 L CA 1.909 56.877 54.840 0.213 0.000 0.760 607 L CB -0.576 41.583 42.059 0.166 0.000 0.889 607 L HN 0.378 nan 8.230 nan 0.000 0.433 608 E N -0.416 119.943 120.200 0.266 0.000 2.031 608 E HA -0.287 4.066 4.350 0.004 0.000 0.193 608 E C 2.080 178.697 176.600 0.029 0.000 0.994 608 E CA 1.353 57.859 56.400 0.177 0.000 0.800 608 E CB -0.162 29.592 29.700 0.090 0.000 0.752 608 E HN 0.474 nan 8.360 nan 0.000 0.447 609 E N 0.789 120.995 120.200 0.009 0.000 2.118 609 E HA -0.181 4.172 4.350 0.004 0.000 0.195 609 E C 2.166 178.707 176.600 -0.098 0.000 0.992 609 E CA 1.020 57.381 56.400 -0.066 0.000 0.804 609 E CB 0.188 29.854 29.700 -0.056 0.000 0.741 609 E HN 0.031 nan 8.360 nan 0.000 0.458 610 V N 0.994 120.908 119.914 -0.001 0.000 2.358 610 V HA -0.237 3.885 4.120 0.004 0.000 0.246 610 V C 2.424 178.531 176.094 0.022 0.000 1.047 610 V CA 1.787 64.122 62.300 0.058 0.000 1.035 610 V CB -0.653 31.303 31.823 0.223 0.000 0.658 610 V HN 0.411 nan 8.190 nan 0.000 0.452 611 A N -0.700 122.172 122.820 0.087 0.000 1.969 611 A HA -0.182 4.140 4.320 0.004 0.000 0.218 611 A C 2.282 179.781 177.584 -0.142 0.000 1.169 611 A CA 1.556 53.634 52.037 0.068 0.000 0.635 611 A CB -0.369 18.798 19.000 0.277 0.000 0.810 611 A HN 0.511 nan 8.150 nan 0.000 0.445 612 K N 0.076 120.349 120.400 -0.213 0.000 1.991 612 K HA -0.167 4.155 4.320 0.004 0.000 0.212 612 K C 1.957 178.336 176.600 -0.369 0.000 1.049 612 K CA 1.831 57.951 56.287 -0.278 0.000 0.932 612 K CB -0.238 32.111 32.500 -0.252 0.000 0.717 612 K HN 0.421 nan 8.250 nan 0.000 0.441 613 K N 0.283 120.359 120.400 -0.539 0.000 2.209 613 K HA -0.055 4.267 4.320 0.004 0.000 0.204 613 K C 1.938 177.957 176.600 -0.968 0.000 1.048 613 K CA 1.117 56.821 56.287 -0.973 0.000 0.940 613 K CB -0.048 31.480 32.500 -1.620 0.000 0.729 613 K HN 0.189 nan 8.250 nan 0.000 0.451 614 M N 0.390 119.660 119.600 -0.549 0.000 2.595 614 M HA -0.050 4.433 4.480 0.004 0.000 0.248 614 M C -0.168 176.013 176.300 -0.199 0.000 1.119 614 M CA 0.521 55.652 55.300 -0.281 0.000 1.079 614 M CB -0.115 32.444 32.600 -0.070 0.000 1.472 614 M HN 0.057 nan 8.290 nan 0.000 0.501 615 D N 1.414 121.676 120.400 -0.229 0.000 2.772 615 D HA -0.152 4.490 4.640 0.004 0.000 0.233 615 D C -0.784 175.453 176.300 -0.105 0.000 1.143 615 D CA 0.405 54.304 54.000 -0.168 0.000 0.700 615 D CB -0.936 39.777 40.800 -0.144 0.000 1.076 615 D HN 0.302 nan 8.370 nan 0.000 0.430 616 L N -0.067 121.106 121.223 -0.083 0.000 2.453 616 L HA 0.230 4.572 4.340 0.004 0.000 0.261 616 L C 1.111 177.932 176.870 -0.082 0.000 1.179 616 L CA -0.463 54.366 54.840 -0.017 0.000 0.813 616 L CB 0.359 42.477 42.059 0.098 0.000 1.110 616 L HN 0.076 nan 8.230 nan 0.000 0.466 617 D N 2.319 122.703 120.400 -0.027 0.000 2.349 617 D HA 0.061 4.703 4.640 0.004 0.000 0.266 617 D C 0.381 176.594 176.300 -0.145 0.000 1.293 617 D CA 0.403 54.365 54.000 -0.062 0.000 0.926 617 D CB 0.840 41.643 40.800 0.004 0.000 1.090 617 D HN 0.399 nan 8.370 nan 0.000 0.502 618 M N 2.967 122.347 119.600 -0.366 0.000 2.371 618 M HA 0.133 4.615 4.480 0.004 0.000 0.246 618 M C 1.595 177.668 176.300 -0.379 0.000 1.103 618 M CA -0.109 54.715 55.300 -0.794 0.000 1.010 618 M CB 0.568 32.546 32.600 -1.036 0.000 1.457 618 M HN 0.186 nan 8.290 nan 0.000 0.486 619 R N 1.256 121.664 120.500 -0.154 0.000 2.153 619 R HA 0.027 4.369 4.340 0.004 0.000 0.218 619 R C 0.004 176.327 176.300 0.039 0.000 1.072 619 R CA 0.816 56.882 56.100 -0.056 0.000 0.990 619 R CB 0.118 30.391 30.300 -0.045 0.000 0.889 619 R HN 0.313 nan 8.270 nan 0.000 0.452 620 K N -0.547 119.915 120.400 0.103 0.000 2.426 620 K HA 0.238 4.561 4.320 0.004 0.000 0.251 620 K C 0.424 177.194 176.600 0.284 0.000 0.941 620 K CA -0.429 55.955 56.287 0.162 0.000 0.808 620 K CB 1.820 34.380 32.500 0.099 0.000 1.265 620 K HN -0.166 nan 8.250 nan 0.000 0.432 621 T N -2.445 112.244 114.554 0.225 0.000 2.881 621 T HA -0.190 4.163 4.350 0.004 0.000 0.270 621 T C 1.790 176.534 174.700 0.073 0.000 1.068 621 T CA 1.660 63.843 62.100 0.138 0.000 1.131 621 T CB -0.424 68.468 68.868 0.039 0.000 0.871 621 T HN 0.614 nan 8.240 nan 0.000 0.479 622 S N 1.924 117.676 115.700 0.087 0.000 2.555 622 S HA -0.039 4.433 4.470 0.004 0.000 0.230 622 S C 2.118 176.762 174.600 0.074 0.000 0.978 622 S CA 0.708 58.942 58.200 0.058 0.000 0.934 622 S CB -0.786 62.443 63.200 0.048 0.000 0.766 622 S HN 0.762 nan 8.310 nan 0.000 0.533 623 S N 1.812 117.589 115.700 0.128 0.000 2.515 623 S HA 0.186 4.658 4.470 0.004 0.000 0.231 623 S C 0.988 175.665 174.600 0.128 0.000 0.987 623 S CA 0.313 58.596 58.200 0.138 0.000 0.936 623 S CB -0.998 62.315 63.200 0.188 0.000 0.766 623 S HN 0.639 nan 8.310 nan 0.000 0.528 624 L N 0.538 121.804 121.223 0.072 0.000 3.865 624 L HA -0.171 4.171 4.340 0.004 0.000 0.408 624 L C 1.632 178.507 176.870 0.009 0.000 1.209 624 L CA 0.705 55.532 54.840 -0.021 0.000 0.940 624 L CB -2.608 39.452 42.059 0.003 0.000 1.971 624 L HN 0.749 nan 8.230 nan 0.000 0.899 625 W N 0.168 121.484 121.300 0.026 0.000 2.342 625 W HA -0.164 4.498 4.660 0.004 0.000 0.297 625 W C 1.715 178.257 176.519 0.039 0.000 1.213 625 W CA 1.413 58.776 57.345 0.029 0.000 1.251 625 W CB -0.728 28.741 29.460 0.014 0.000 1.136 625 W HN 0.279 nan 8.180 nan 0.000 0.526 626 K N 1.016 120.984 120.400 -0.719 0.000 2.057 626 K HA -0.155 4.168 4.320 0.004 0.000 0.206 626 K C 1.519 177.991 176.600 -0.214 0.000 1.050 626 K CA 2.292 58.193 56.287 -0.642 0.000 0.935 626 K CB -0.366 31.582 32.500 -0.919 0.000 0.715 626 K HN 0.059 nan 8.250 nan 0.000 0.439 627 D N 0.691 120.988 120.400 -0.172 0.000 2.144 627 D HA -0.149 4.493 4.640 0.004 0.000 0.199 627 D C 1.994 178.307 176.300 0.022 0.000 0.984 627 D CA 1.020 54.983 54.000 -0.062 0.000 0.834 627 D CB 0.015 40.784 40.800 -0.051 0.000 0.955 627 D HN 0.191 nan 8.370 nan 0.000 0.465 628 Q N 0.060 119.898 119.800 0.063 0.000 2.016 628 Q HA -0.085 4.257 4.340 0.004 0.000 0.200 628 Q C 2.335 178.442 176.000 0.178 0.000 0.978 628 Q CA 1.301 57.182 55.803 0.131 0.000 0.833 628 Q CB -0.188 28.647 28.738 0.161 0.000 0.895 628 Q HN 0.311 nan 8.270 nan 0.000 0.427 629 A N 0.827 123.769 122.820 0.204 0.000 1.940 629 A HA -0.194 4.128 4.320 0.004 0.000 0.219 629 A C 2.022 179.737 177.584 0.218 0.000 1.176 629 A CA 1.151 53.340 52.037 0.252 0.000 0.631 629 A CB -0.632 18.538 19.000 0.284 0.000 0.814 629 A HN 0.355 nan 8.150 nan 0.000 0.446 630 L N -0.075 121.227 121.223 0.132 0.000 2.012 630 L HA -0.130 4.212 4.340 0.004 0.000 0.210 630 L C 2.418 179.352 176.870 0.106 0.000 1.073 630 L CA 1.997 56.895 54.840 0.097 0.000 0.748 630 L CB -0.542 41.528 42.059 0.019 0.000 0.891 630 L HN 0.166 nan 8.230 nan 0.000 0.431 631 V N -0.294 119.685 119.914 0.108 0.000 2.343 631 V HA -0.222 3.901 4.120 0.004 0.000 0.247 631 V C 2.639 178.818 176.094 0.142 0.000 1.051 631 V CA 1.695 64.060 62.300 0.108 0.000 1.036 631 V CB -0.708 31.179 31.823 0.107 0.000 0.654 631 V HN 0.443 nan 8.190 nan 0.000 0.451 632 E N 0.038 120.366 120.200 0.213 0.000 2.085 632 E HA -0.191 4.162 4.350 0.004 0.000 0.194 632 E C 2.125 178.870 176.600 0.242 0.000 0.994 632 E CA 1.405 57.983 56.400 0.296 0.000 0.801 632 E CB -0.380 29.560 29.700 0.401 0.000 0.743 632 E HN 0.579 nan 8.360 nan 0.000 0.453 633 I N 1.602 122.335 120.570 0.271 0.000 2.226 633 I HA -0.256 3.917 4.170 0.004 0.000 0.245 633 I C 2.114 178.301 176.117 0.117 0.000 1.100 633 I CA 0.891 62.364 61.300 0.288 0.000 1.374 633 I CB -0.221 38.011 38.000 0.388 0.000 1.057 633 I HN 0.070 nan 8.210 nan 0.000 0.413 634 N N 0.615 119.364 118.700 0.081 0.000 2.270 634 N HA -0.065 4.677 4.740 0.004 0.000 0.181 634 N C 1.992 177.490 175.510 -0.019 0.000 1.016 634 N CA 1.200 54.256 53.050 0.010 0.000 0.870 634 N CB 0.037 38.525 38.487 0.001 0.000 0.979 634 N HN 0.353 nan 8.380 nan 0.000 0.431 635 I N 1.382 121.934 120.570 -0.029 0.000 2.226 635 I HA -0.229 3.943 4.170 0.004 0.000 0.245 635 I C 2.452 178.444 176.117 -0.207 0.000 1.100 635 I CA 0.768 61.992 61.300 -0.126 0.000 1.374 635 I CB -0.253 37.628 38.000 -0.199 0.000 1.057 635 I HN 0.051 nan 8.210 nan 0.000 0.413 636 A N 0.327 122.987 122.820 -0.267 0.000 1.902 636 A HA -0.156 4.166 4.320 0.004 0.000 0.217 636 A C 2.423 179.965 177.584 -0.069 0.000 1.181 636 A CA 1.745 53.584 52.037 -0.331 0.000 0.623 636 A CB -0.913 17.571 19.000 -0.861 0.000 0.818 636 A HN 0.247 nan 8.150 nan 0.000 0.443 637 V N -0.015 119.882 119.914 -0.028 0.000 2.307 637 V HA -0.250 3.872 4.120 0.004 0.000 0.245 637 V C 2.583 178.682 176.094 0.008 0.000 1.045 637 V CA 1.984 64.292 62.300 0.012 0.000 1.024 637 V CB -0.784 30.957 31.823 -0.136 0.000 0.651 637 V HN 0.570 nan 8.190 nan 0.000 0.449 638 L N -1.201 119.999 121.223 -0.039 0.000 2.012 638 L HA -0.236 4.106 4.340 0.004 0.000 0.210 638 L C 2.517 179.427 176.870 0.068 0.000 1.073 638 L CA 2.184 57.019 54.840 -0.008 0.000 0.748 638 L CB -0.810 41.241 42.059 -0.012 0.000 0.891 638 L HN 0.413 nan 8.230 nan 0.000 0.431 639 Y N 0.512 120.764 120.300 -0.080 0.000 2.165 639 Y HA -0.303 4.250 4.550 0.004 0.000 0.286 639 Y C 2.709 178.597 175.900 -0.020 0.000 1.155 639 Y CA 1.828 59.872 58.100 -0.094 0.000 1.164 639 Y CB -0.268 38.066 38.460 -0.211 0.000 0.978 639 Y HN 0.085 nan 8.280 nan 0.000 0.513 640 S N -0.126 115.552 115.700 -0.035 0.000 2.357 640 S HA -0.110 4.362 4.470 0.004 0.000 0.221 640 S C 1.745 176.324 174.600 -0.036 0.000 1.031 640 S CA 1.202 59.354 58.200 -0.079 0.000 0.982 640 S CB -0.645 62.616 63.200 0.103 0.000 0.853 640 S HN 0.412 nan 8.310 nan 0.000 0.458 641 F N 2.167 122.055 119.950 -0.104 0.000 2.075 641 F HA -0.112 4.418 4.527 0.004 0.000 0.297 641 F C 2.675 178.414 175.800 -0.103 0.000 1.113 641 F CA 1.189 59.148 58.000 -0.068 0.000 1.218 641 F CB -0.863 38.123 39.000 -0.023 0.000 0.984 641 F HN 0.201 nan 8.300 nan 0.000 0.472 642 Q N -0.556 119.282 119.800 0.063 0.000 2.096 642 Q HA -0.181 4.161 4.340 0.004 0.000 0.204 642 Q C 2.340 178.267 176.000 -0.123 0.000 0.982 642 Q CA 1.952 57.736 55.803 -0.032 0.000 0.850 642 Q CB -0.445 28.276 28.738 -0.029 0.000 0.901 642 Q HN 0.272 nan 8.270 nan 0.000 0.422 643 S N 0.898 116.447 115.700 -0.251 0.000 2.399 643 S HA -0.114 4.359 4.470 0.004 0.000 0.231 643 S C 0.914 175.397 174.600 -0.195 0.000 1.022 643 S CA 1.197 59.216 58.200 -0.301 0.000 0.983 643 S CB -0.052 62.814 63.200 -0.556 0.000 0.803 643 S HN 0.323 nan 8.310 nan 0.000 0.480 644 D N 0.609 120.902 120.400 -0.177 0.000 2.328 644 D HA 0.154 4.797 4.640 0.004 0.000 0.221 644 D C -0.038 176.192 176.300 -0.117 0.000 1.072 644 D CA 0.108 54.019 54.000 -0.148 0.000 0.850 644 D CB 0.003 40.692 40.800 -0.185 0.000 0.922 644 D HN 0.300 nan 8.370 nan 0.000 0.516 645 K N -0.417 119.926 120.400 -0.095 0.000 3.150 645 K HA -0.132 4.191 4.320 0.004 0.000 0.267 645 K C -0.806 175.758 176.600 -0.060 0.000 1.028 645 K CA 0.105 56.350 56.287 -0.070 0.000 0.753 645 K CB -1.766 30.694 32.500 -0.067 0.000 1.288 645 K HN 0.017 nan 8.250 nan 0.000 0.473 646 V N 1.289 121.177 119.914 -0.043 0.000 2.417 646 V HA 0.148 4.270 4.120 0.004 0.000 0.291 646 V C 0.796 176.973 176.094 0.138 0.000 1.024 646 V CA -0.705 61.599 62.300 0.007 0.000 0.861 646 V CB 1.857 33.595 31.823 -0.142 0.000 0.985 646 V HN 0.260 nan 8.190 nan 0.000 0.436 647 T N 6.518 121.113 114.554 0.068 0.000 2.934 647 T HA 0.420 4.772 4.350 0.004 0.000 0.306 647 T C -0.222 174.564 174.700 0.144 0.000 1.042 647 T CA 0.793 62.862 62.100 -0.051 0.000 1.145 647 T CB 0.202 68.873 68.868 -0.328 0.000 0.982 647 T HN 0.586 nan 8.240 nan 0.000 0.544 648 I N 2.076 122.673 120.570 0.046 0.000 2.947 648 I HA 0.624 4.796 4.170 0.004 0.000 0.301 648 I C -1.636 174.526 176.117 0.075 0.000 1.453 648 I CA -0.982 60.391 61.300 0.121 0.000 0.984 648 I CB 1.976 39.971 38.000 -0.009 0.000 1.333 648 I HN 0.466 nan 8.210 nan 0.000 0.475 649 V N 4.542 124.551 119.914 0.159 0.000 2.709 649 V HA 0.500 4.622 4.120 0.004 0.000 0.308 649 V C -1.233 174.917 176.094 0.093 0.000 1.062 649 V CA -0.291 62.095 62.300 0.144 0.000 0.901 649 V CB 2.233 34.221 31.823 0.275 0.000 1.003 649 V HN 0.879 nan 8.190 nan 0.000 0.425 650 D N 3.823 124.256 120.400 0.055 0.000 2.358 650 D HA 0.180 4.823 4.640 0.004 0.000 0.244 650 D C 1.236 177.540 176.300 0.006 0.000 1.163 650 D CA 0.219 54.233 54.000 0.023 0.000 0.945 650 D CB 0.459 41.245 40.800 -0.022 0.000 1.152 650 D HN 0.743 nan 8.370 nan 0.000 0.451 651 H N -0.158 118.843 119.070 -0.114 0.000 2.491 651 H HA -0.114 4.444 4.556 0.004 0.000 0.290 651 H C 0.884 176.108 175.328 -0.174 0.000 1.050 651 H CA 1.151 57.100 56.048 -0.165 0.000 1.309 651 H CB -0.471 29.146 29.762 -0.241 0.000 1.392 651 H HN 0.514 nan 8.280 nan 0.000 0.554 652 H N 1.249 120.123 119.070 -0.328 0.000 2.307 652 H HA 0.012 4.570 4.556 0.004 0.000 0.303 652 H C 2.358 177.667 175.328 -0.032 0.000 1.073 652 H CA 1.391 57.342 56.048 -0.161 0.000 1.338 652 H CB -0.014 29.626 29.762 -0.204 0.000 1.389 652 H HN 0.330 nan 8.280 nan 0.000 0.503 653 S N 0.982 116.740 115.700 0.097 0.000 2.359 653 S HA -0.142 4.330 4.470 0.004 0.000 0.224 653 S C 2.496 177.168 174.600 0.120 0.000 1.035 653 S CA 1.027 59.285 58.200 0.096 0.000 1.018 653 S CB -0.393 62.855 63.200 0.079 0.000 0.876 653 S HN 0.535 nan 8.310 nan 0.000 0.448 654 A N 1.746 124.639 122.820 0.122 0.000 1.908 654 A HA -0.163 4.160 4.320 0.004 0.000 0.218 654 A C 2.482 180.173 177.584 0.179 0.000 1.181 654 A CA 2.321 54.451 52.037 0.155 0.000 0.627 654 A CB -1.509 17.574 19.000 0.140 0.000 0.818 654 A HN 0.661 nan 8.150 nan 0.000 0.445 655 T N -2.268 112.377 114.554 0.151 0.000 2.857 655 T HA -0.128 4.225 4.350 0.004 0.000 0.266 655 T C 1.758 176.594 174.700 0.228 0.000 1.048 655 T CA 1.446 63.662 62.100 0.192 0.000 1.139 655 T CB -0.343 68.606 68.868 0.135 0.000 0.874 655 T HN 0.617 nan 8.240 nan 0.000 0.455 656 E N 1.098 121.402 120.200 0.173 0.000 2.077 656 E HA -0.143 4.210 4.350 0.004 0.000 0.193 656 E C 2.329 179.015 176.600 0.143 0.000 0.989 656 E CA 1.355 57.841 56.400 0.145 0.000 0.800 656 E CB -0.246 29.521 29.700 0.112 0.000 0.746 656 E HN 0.540 nan 8.360 nan 0.000 0.452 657 S N 0.079 115.874 115.700 0.159 0.000 2.368 657 S HA -0.138 4.334 4.470 0.004 0.000 0.225 657 S C 1.481 176.196 174.600 0.191 0.000 1.030 657 S CA 0.993 59.286 58.200 0.156 0.000 0.999 657 S CB -0.419 62.877 63.200 0.161 0.000 0.844 657 S HN 0.388 nan 8.310 nan 0.000 0.459 658 F N 2.454 122.476 119.950 0.120 0.000 2.126 658 F HA -0.120 4.409 4.527 0.004 0.000 0.299 658 F C 1.808 177.705 175.800 0.163 0.000 1.096 658 F CA 1.054 59.143 58.000 0.149 0.000 1.255 658 F CB -0.244 38.828 39.000 0.119 0.000 0.997 658 F HN 0.094 nan 8.300 nan 0.000 0.479 659 I N 0.666 121.268 120.570 0.052 0.000 2.179 659 I HA -0.279 3.893 4.170 0.004 0.000 0.242 659 I C 2.242 178.308 176.117 -0.085 0.000 1.088 659 I CA 1.465 62.745 61.300 -0.033 0.000 1.357 659 I CB -1.333 36.719 38.000 0.086 0.000 1.051 659 I HN 0.202 nan 8.210 nan 0.000 0.409 660 K N -0.348 120.043 120.400 -0.014 0.000 2.032 660 K HA -0.266 4.056 4.320 0.004 0.000 0.209 660 K C 2.201 178.786 176.600 -0.024 0.000 1.048 660 K CA 1.791 58.075 56.287 -0.005 0.000 0.927 660 K CB -0.481 32.040 32.500 0.035 0.000 0.712 660 K HN 0.321 nan 8.250 nan 0.000 0.441 661 H N 1.010 120.004 119.070 -0.126 0.000 2.319 661 H HA -0.109 4.450 4.556 0.004 0.000 0.299 661 H C 2.072 177.279 175.328 -0.201 0.000 1.092 661 H CA 2.185 58.148 56.048 -0.143 0.000 1.302 661 H CB -0.132 29.542 29.762 -0.147 0.000 1.373 661 H HN 0.098 nan 8.280 nan 0.000 0.497 662 M N 0.170 119.456 119.600 -0.524 0.000 2.080 662 M HA -0.197 4.285 4.480 0.004 0.000 0.260 662 M C 1.968 178.200 176.300 -0.113 0.000 1.068 662 M CA 2.254 57.297 55.300 -0.429 0.000 1.109 662 M CB -0.079 32.241 32.600 -0.467 0.000 1.342 662 M HN 0.470 nan 8.290 nan 0.000 0.405 663 E N -0.001 120.127 120.200 -0.119 0.000 2.085 663 E HA -0.251 4.102 4.350 0.004 0.000 0.194 663 E C 1.702 178.296 176.600 -0.010 0.000 0.994 663 E CA 1.637 58.002 56.400 -0.057 0.000 0.801 663 E CB -0.374 29.282 29.700 -0.073 0.000 0.743 663 E HN 0.583 nan 8.360 nan 0.000 0.453 664 N N 0.854 119.519 118.700 -0.059 0.000 2.084 664 N HA -0.190 4.552 4.740 0.004 0.000 0.190 664 N C 1.699 177.174 175.510 -0.058 0.000 1.030 664 N CA 1.241 54.267 53.050 -0.041 0.000 0.849 664 N CB 0.084 38.556 38.487 -0.025 0.000 1.012 664 N HN 0.062 nan 8.380 nan 0.000 0.423 665 E N -0.459 119.636 120.200 -0.175 0.000 2.085 665 E HA -0.207 4.146 4.350 0.004 0.000 0.194 665 E C 1.857 178.393 176.600 -0.108 0.000 0.994 665 E CA 1.037 57.315 56.400 -0.204 0.000 0.801 665 E CB -0.502 28.951 29.700 -0.412 0.000 0.743 665 E HN 0.563 nan 8.360 nan 0.000 0.453 666 Y N 1.043 121.272 120.300 -0.119 0.000 2.128 666 Y HA -0.198 4.355 4.550 0.004 0.000 0.284 666 Y C 2.700 178.579 175.900 -0.035 0.000 1.154 666 Y CA 1.710 59.779 58.100 -0.052 0.000 1.149 666 Y CB -0.229 38.206 38.460 -0.040 0.000 0.976 666 Y HN -0.020 nan 8.280 nan 0.000 0.505 667 R N -1.469 119.096 120.500 0.110 0.000 2.073 667 R HA -0.160 4.182 4.340 0.004 0.000 0.234 667 R C 2.100 178.414 176.300 0.023 0.000 1.134 667 R CA 1.823 57.955 56.100 0.053 0.000 0.952 667 R CB -0.685 29.633 30.300 0.030 0.000 0.850 667 R HN 0.326 nan 8.270 nan 0.000 0.433 668 C N -1.367 117.938 119.300 0.008 0.000 2.590 668 C HA 0.242 4.704 4.460 0.004 0.000 0.272 668 C C 2.120 177.104 174.990 -0.009 0.000 1.338 668 C CA -0.266 58.755 59.018 0.006 0.000 1.746 668 C CB -0.288 27.464 27.740 0.021 0.000 2.020 668 C HN 0.429 nan 8.230 nan 0.000 0.531 669 R N -0.011 120.465 120.500 -0.041 0.000 2.446 669 R HA 0.249 4.592 4.340 0.004 0.000 0.254 669 R C 1.398 177.647 176.300 -0.085 0.000 0.918 669 R CA 0.865 56.927 56.100 -0.064 0.000 1.069 669 R CB 0.411 30.653 30.300 -0.098 0.000 1.194 669 R HN 0.457 nan 8.270 nan 0.000 0.534 670 G N -0.035 108.712 108.800 -0.088 0.000 2.157 670 G HA2 -0.182 3.781 3.960 0.004 0.000 0.248 670 G HA3 -0.182 3.781 3.960 0.004 0.000 0.248 670 G C 0.121 174.879 174.900 -0.236 0.000 0.979 670 G CA 0.085 45.134 45.100 -0.085 0.000 0.650 670 G HN 0.786 nan 8.290 nan 0.000 0.529 671 G N -2.396 106.128 108.800 -0.460 0.000 2.321 671 G HA2 0.540 4.503 3.960 0.004 0.000 0.298 671 G HA3 0.540 4.503 3.960 0.004 0.000 0.298 671 G C -0.925 173.632 174.900 -0.572 0.000 1.385 671 G CA 0.357 44.962 45.100 -0.826 0.000 0.856 671 G HN 1.829 nan 8.290 nan 0.000 0.584 672 C N 2.392 121.405 119.300 -0.479 0.000 2.982 672 C HA 0.670 5.132 4.460 0.004 0.000 0.372 672 C C -2.537 172.377 174.990 -0.127 0.000 1.061 672 C CA -1.199 57.694 59.018 -0.208 0.000 1.309 672 C CB 0.793 28.450 27.740 -0.138 0.000 1.766 672 C HN 0.684 nan 8.230 nan 0.000 0.504 673 P HA 0.441 nan 4.420 nan 0.000 0.271 673 P C -0.652 176.552 177.300 -0.160 0.000 1.216 673 P CA 0.512 63.263 63.100 -0.583 0.000 0.771 673 P CB 1.252 32.350 31.700 -1.004 0.000 0.864 674 A N 2.166 124.958 122.820 -0.047 0.000 2.517 674 A HA 0.421 4.743 4.320 0.004 0.000 0.297 674 A C -1.292 176.352 177.584 0.100 0.000 1.050 674 A CA -0.535 51.565 52.037 0.106 0.000 0.694 674 A CB 1.287 20.482 19.000 0.325 0.000 1.277 674 A HN 0.452 nan 8.150 nan 0.000 0.400 675 D N 1.890 122.340 120.400 0.083 0.000 2.443 675 D HA 0.173 4.816 4.640 0.004 0.000 0.221 675 D C 0.731 177.173 176.300 0.237 0.000 1.097 675 D CA -0.494 53.586 54.000 0.134 0.000 0.865 675 D CB 0.444 41.270 40.800 0.044 0.000 1.034 675 D HN 0.596 nan 8.370 nan 0.000 0.511 676 W N 4.011 125.354 121.300 0.071 0.000 2.338 676 W HA -0.231 4.432 4.660 0.004 0.000 0.304 676 W C 1.615 178.176 176.519 0.070 0.000 1.212 676 W CA 1.006 58.383 57.345 0.054 0.000 1.264 676 W CB 0.114 29.583 29.460 0.015 0.000 1.142 676 W HN 0.305 nan 8.180 nan 0.000 0.512 677 V N -0.273 119.961 119.914 0.534 0.000 2.453 677 V HA -0.322 3.801 4.120 0.004 0.000 0.252 677 V C 1.541 177.766 176.094 0.219 0.000 1.068 677 V CA 2.130 64.686 62.300 0.426 0.000 1.070 677 V CB -0.873 31.197 31.823 0.412 0.000 0.664 677 V HN 0.319 nan 8.190 nan 0.000 0.461 678 W N -1.549 119.754 121.300 0.004 0.000 2.630 678 W HA 0.223 4.886 4.660 0.004 0.000 0.271 678 W C 2.185 178.615 176.519 -0.147 0.000 1.244 678 W CA -0.039 57.275 57.345 -0.051 0.000 1.353 678 W CB -0.134 29.318 29.460 -0.014 0.000 1.080 678 W HN 0.072 nan 8.180 nan 0.000 0.594 679 I N -0.027 120.534 120.570 -0.015 0.000 2.286 679 I HA -0.093 4.080 4.170 0.004 0.000 0.245 679 I C 0.645 176.585 176.117 -0.294 0.000 1.104 679 I CA 0.841 62.009 61.300 -0.221 0.000 1.397 679 I CB -1.506 36.298 38.000 -0.327 0.000 1.072 679 I HN -0.419 nan 8.210 nan 0.000 0.417 680 V N 4.070 123.714 119.914 -0.449 0.000 2.485 680 V HA 0.043 4.165 4.120 0.004 0.000 0.287 680 V C -1.879 174.047 176.094 -0.279 0.000 1.022 680 V CA -0.954 61.064 62.300 -0.470 0.000 1.067 680 V CB -0.151 31.134 31.823 -0.897 0.000 0.967 680 V HN 0.139 nan 8.190 nan 0.000 0.479 681 P HA 0.122 nan 4.420 nan 0.000 0.268 681 P C -1.926 175.256 177.300 -0.196 0.000 1.208 681 P CA -1.044 61.943 63.100 -0.189 0.000 0.777 681 P CB 0.081 31.677 31.700 -0.173 0.000 0.875 682 P HA 0.067 nan 4.420 nan 0.000 0.249 682 P C -0.057 177.138 177.300 -0.174 0.000 1.229 682 P CA 0.888 63.880 63.100 -0.181 0.000 0.788 682 P CB 0.128 31.714 31.700 -0.190 0.000 1.072 683 M N -4.189 115.271 119.600 -0.234 0.000 2.572 683 M HA 0.563 5.046 4.480 0.004 0.000 0.299 683 M C -0.268 175.929 176.300 -0.171 0.000 1.205 683 M CA -0.629 54.551 55.300 -0.200 0.000 0.876 683 M CB 2.027 34.487 32.600 -0.233 0.000 1.728 683 M HN -0.360 nan 8.290 nan 0.000 0.458 684 S N 0.475 116.126 115.700 -0.080 0.000 3.641 684 S HA -0.170 4.303 4.470 0.004 0.000 0.346 684 S C 1.054 175.639 174.600 -0.026 0.000 1.074 684 S CA 0.779 58.971 58.200 -0.013 0.000 1.026 684 S CB -1.972 61.289 63.200 0.103 0.000 0.908 684 S HN 1.185 nan 8.310 nan 0.000 0.479 685 G N 2.185 110.945 108.800 -0.067 0.000 2.553 685 G HA2 -0.287 3.675 3.960 0.004 0.000 0.218 685 G HA3 -0.287 3.675 3.960 0.004 0.000 0.218 685 G C 1.444 176.248 174.900 -0.160 0.000 1.195 685 G CA 1.472 46.549 45.100 -0.038 0.000 0.779 685 G HN 1.261 nan 8.290 nan 0.000 0.577 686 S N 0.663 116.013 115.700 -0.583 0.000 2.561 686 S HA 0.048 4.520 4.470 0.004 0.000 0.225 686 S C 2.108 176.665 174.600 -0.071 0.000 0.977 686 S CA 0.851 58.543 58.200 -0.846 0.000 0.926 686 S CB -0.427 61.900 63.200 -1.455 0.000 0.769 686 S HN 0.714 nan 8.310 nan 0.000 0.533 687 I N 0.654 121.230 120.570 0.011 0.000 3.793 687 I HA 0.249 4.421 4.170 0.004 0.000 0.315 687 I C 0.550 176.795 176.117 0.213 0.000 1.275 687 I CA -0.227 61.151 61.300 0.130 0.000 1.214 687 I CB -0.580 37.489 38.000 0.116 0.000 1.018 687 I HN 0.232 nan 8.210 nan 0.000 0.439 688 T N -1.478 113.201 114.554 0.208 0.000 2.902 688 T HA 0.454 4.806 4.350 0.004 0.000 0.283 688 T C -1.552 173.322 174.700 0.291 0.000 1.009 688 T CA -1.896 60.341 62.100 0.229 0.000 1.051 688 T CB 1.601 70.561 68.868 0.153 0.000 0.999 688 T HN -0.074 nan 8.240 nan 0.000 0.474 689 P HA -0.035 nan 4.420 nan 0.000 0.223 689 P C 1.787 179.287 177.300 0.334 0.000 1.151 689 P CA 0.706 63.992 63.100 0.310 0.000 0.787 689 P CB -0.356 31.469 31.700 0.209 0.000 0.788 690 V N -3.492 116.572 119.914 0.249 0.000 2.515 690 V HA -0.204 3.918 4.120 0.004 0.000 0.250 690 V C 2.343 178.526 176.094 0.149 0.000 1.058 690 V CA 1.215 63.626 62.300 0.184 0.000 1.064 690 V CB -2.264 29.593 31.823 0.057 0.000 0.675 690 V HN -0.099 nan 8.190 nan 0.000 0.461 691 F N 1.720 121.653 119.950 -0.028 0.000 2.154 691 F HA -0.205 4.324 4.527 0.003 0.000 0.301 691 F C 2.455 178.390 175.800 0.225 0.000 1.087 691 F CA 2.355 60.351 58.000 -0.007 0.000 1.274 691 F CB -0.240 38.658 39.000 -0.169 0.000 1.009 691 F HN 0.282 nan 8.300 nan 0.000 0.485 692 H N -1.178 118.233 119.070 0.568 0.000 2.539 692 H HA 0.102 4.660 4.556 0.004 0.000 0.269 692 H C 0.296 175.879 175.328 0.424 0.000 0.980 692 H CA 0.176 56.516 56.048 0.487 0.000 1.152 692 H CB -0.091 29.924 29.762 0.423 0.000 1.407 692 H HN 0.246 nan 8.280 nan 0.000 0.564 693 Q N 2.054 122.140 119.800 0.478 0.000 2.303 693 Q HA 0.139 4.482 4.340 0.004 0.000 0.257 693 Q C -0.533 175.709 176.000 0.403 0.000 0.941 693 Q CA -0.355 55.673 55.803 0.375 0.000 0.931 693 Q CB 0.714 29.637 28.738 0.309 0.000 1.215 693 Q HN 0.232 nan 8.270 nan 0.000 0.437 694 E N 3.484 123.870 120.200 0.310 0.000 2.398 694 E HA 0.224 4.576 4.350 0.004 0.000 0.263 694 E C -0.474 176.269 176.600 0.239 0.000 1.046 694 E CA 0.372 56.916 56.400 0.239 0.000 0.908 694 E CB 0.766 30.590 29.700 0.207 0.000 0.963 694 E HN 0.601 nan 8.360 nan 0.000 0.431 695 M N 2.269 122.015 119.600 0.242 0.000 2.550 695 M HA 0.417 4.900 4.480 0.004 0.000 0.292 695 M C -1.145 175.280 176.300 0.209 0.000 1.221 695 M CA -0.687 54.773 55.300 0.267 0.000 0.873 695 M CB 1.810 34.612 32.600 0.337 0.000 1.727 695 M HN 0.239 nan 8.290 nan 0.000 0.459 696 L N 1.581 122.938 121.223 0.222 0.000 2.341 696 L HA 0.525 4.868 4.340 0.004 0.000 0.278 696 L C -0.638 176.293 176.870 0.102 0.000 1.005 696 L CA -0.456 54.508 54.840 0.207 0.000 0.818 696 L CB 1.808 44.059 42.059 0.320 0.000 1.259 696 L HN 0.708 nan 8.230 nan 0.000 0.418 697 N N 2.814 121.571 118.700 0.095 0.000 2.408 697 N HA 0.560 5.303 4.740 0.004 0.000 0.280 697 N C -1.690 173.861 175.510 0.068 0.000 1.002 697 N CA -0.383 52.654 53.050 -0.022 0.000 0.907 697 N CB 1.362 39.865 38.487 0.027 0.000 1.161 697 N HN 0.488 nan 8.380 nan 0.000 0.488 698 Y N 0.024 120.346 120.300 0.037 0.000 2.689 698 Y HA 0.499 5.051 4.550 0.004 0.000 0.333 698 Y C -1.351 174.554 175.900 0.009 0.000 1.208 698 Y CA -1.358 56.758 58.100 0.028 0.000 1.055 698 Y CB 0.861 39.349 38.460 0.047 0.000 1.304 698 Y HN 0.212 nan 8.280 nan 0.000 0.455 699 R N 1.809 122.431 120.500 0.203 0.000 2.310 699 R HA 0.667 5.009 4.340 0.004 0.000 0.324 699 R C -1.418 174.953 176.300 0.119 0.000 0.955 699 R CA -0.599 55.550 56.100 0.082 0.000 0.830 699 R CB 1.452 31.778 30.300 0.044 0.000 1.154 699 R HN 0.620 nan 8.270 nan 0.000 0.458 700 L N 1.134 122.400 121.223 0.071 0.000 2.334 700 L HA 0.526 4.869 4.340 0.004 0.000 0.272 700 L C 0.482 177.358 176.870 0.010 0.000 1.020 700 L CA -0.730 54.148 54.840 0.063 0.000 0.812 700 L CB 2.059 44.157 42.059 0.066 0.000 1.264 700 L HN 0.475 nan 8.230 nan 0.000 0.439 701 T N 1.497 116.065 114.554 0.023 0.000 2.888 701 T HA 0.519 4.871 4.350 0.004 0.000 0.284 701 T C -2.535 172.196 174.700 0.052 0.000 1.017 701 T CA -1.834 60.270 62.100 0.008 0.000 1.022 701 T CB 1.709 70.589 68.868 0.019 0.000 1.013 701 T HN 0.232 nan 8.240 nan 0.000 0.465 702 P HA 0.237 nan 4.420 nan 0.000 0.268 702 P C -1.201 175.993 177.300 -0.176 0.000 1.208 702 P CA -0.110 62.935 63.100 -0.090 0.000 0.777 702 P CB 0.453 32.084 31.700 -0.116 0.000 0.875 703 S N 0.192 115.735 115.700 -0.260 0.000 2.550 703 S HA 0.616 5.089 4.470 0.004 0.000 0.270 703 S C -1.227 173.127 174.600 -0.410 0.000 1.145 703 S CA -0.850 57.182 58.200 -0.279 0.000 0.852 703 S CB 0.701 63.819 63.200 -0.136 0.000 1.119 703 S HN 0.135 nan 8.310 nan 0.000 0.465 704 F N 1.616 121.480 119.950 -0.143 0.000 2.411 704 F HA 0.527 5.057 4.527 0.004 0.000 0.355 704 F C 0.931 176.600 175.800 -0.217 0.000 1.117 704 F CA -0.237 57.666 58.000 -0.163 0.000 1.139 704 F CB 1.063 39.928 39.000 -0.224 0.000 1.120 704 F HN 0.487 nan 8.300 nan 0.000 0.493 705 E N 2.616 122.817 120.200 0.001 0.000 2.263 705 E HA 0.277 4.629 4.350 0.004 0.000 0.264 705 E C -1.068 175.443 176.600 -0.148 0.000 0.923 705 E CA -0.908 55.420 56.400 -0.121 0.000 0.802 705 E CB 1.780 31.462 29.700 -0.031 0.000 1.228 705 E HN 0.458 nan 8.360 nan 0.000 0.417 706 Y N 0.861 121.175 120.300 0.024 0.000 2.314 706 Y HA 0.119 4.672 4.550 0.004 0.000 0.334 706 Y C 1.097 176.990 175.900 -0.013 0.000 1.266 706 Y CA -0.013 58.089 58.100 0.003 0.000 1.391 706 Y CB 0.818 39.270 38.460 -0.014 0.000 1.306 706 Y HN 0.281 nan 8.280 nan 0.000 0.558 707 Q N 1.114 121.003 119.800 0.148 0.000 2.456 707 Q HA 0.595 4.938 4.340 0.004 0.000 0.284 707 Q C -3.069 172.897 176.000 -0.057 0.000 1.061 707 Q CA -2.481 53.339 55.803 0.028 0.000 0.799 707 Q CB 1.730 30.469 28.738 0.002 0.000 1.445 707 Q HN 0.284 nan 8.270 nan 0.000 0.411 708 P HA 0.101 nan 4.420 nan 0.000 0.269 708 P C -0.873 176.209 177.300 -0.364 0.000 1.215 708 P CA -0.123 62.856 63.100 -0.202 0.000 0.780 708 P CB 0.358 31.952 31.700 -0.177 0.000 0.898 709 D N 2.868 122.939 120.400 -0.550 0.000 2.458 709 D HA 0.000 4.642 4.640 0.004 0.000 0.243 709 D C -1.206 174.438 176.300 -1.093 0.000 1.146 709 D CA -0.865 52.514 54.000 -1.035 0.000 0.877 709 D CB 0.481 40.306 40.800 -1.624 0.000 1.176 709 D HN 0.262 nan 8.370 nan 0.000 0.461 710 P HA -0.118 nan 4.420 nan 0.000 0.221 710 P C 1.429 178.169 177.300 -0.933 0.000 1.150 710 P CA 0.916 63.401 63.100 -1.024 0.000 0.800 710 P CB -0.121 30.686 31.700 -1.489 0.000 0.787 711 W N 0.593 121.435 121.300 -0.763 0.000 2.421 711 W HA 0.025 4.687 4.660 0.004 0.000 0.270 711 W C 1.358 177.892 176.519 0.025 0.000 1.233 711 W CA 0.509 57.735 57.345 -0.199 0.000 1.226 711 W CB -2.152 27.370 29.460 0.104 0.000 1.121 711 W HN -0.163 nan 8.180 nan 0.000 0.579 712 N N 0.386 118.951 118.700 -0.224 0.000 2.376 712 N HA -0.071 4.671 4.740 0.004 0.000 0.177 712 N C 1.633 177.126 175.510 -0.029 0.000 1.024 712 N CA 2.266 55.279 53.050 -0.063 0.000 0.893 712 N CB -0.420 37.961 38.487 -0.176 0.000 0.980 712 N HN 0.513 nan 8.380 nan 0.000 0.439 713 T N -3.588 110.910 114.554 -0.093 0.000 2.955 713 T HA 0.049 4.402 4.350 0.004 0.000 0.251 713 T C 0.659 175.351 174.700 -0.014 0.000 1.002 713 T CA -0.224 61.841 62.100 -0.058 0.000 0.970 713 T CB -0.249 68.556 68.868 -0.106 0.000 1.091 713 T HN 0.079 nan 8.240 nan 0.000 0.495 714 H N 1.845 120.849 119.070 -0.110 0.000 3.034 714 H HA 0.369 4.928 4.556 0.004 0.000 0.324 714 H C -0.469 174.793 175.328 -0.111 0.000 1.015 714 H CA -0.020 55.943 56.048 -0.142 0.000 1.429 714 H CB 0.389 30.039 29.762 -0.186 0.000 1.429 714 H HN 0.060 nan 8.280 nan 0.000 0.585 715 V N 7.352 126.839 119.914 -0.712 0.000 2.372 715 V HA -0.010 4.112 4.120 0.004 0.000 0.261 715 V C -0.168 175.470 176.094 -0.760 0.000 1.055 715 V CA -0.408 61.603 62.300 -0.483 0.000 0.930 715 V CB -0.540 31.105 31.823 -0.297 0.000 1.031 715 V HN 0.734 nan 8.190 nan 0.000 0.479 716 W N 4.857 126.021 121.300 -0.226 0.000 2.253 716 W HA 0.268 4.931 4.660 0.004 0.000 0.322 716 W C 1.277 177.777 176.519 -0.032 0.000 1.342 716 W CA -0.268 57.069 57.345 -0.013 0.000 1.218 716 W CB 0.624 30.150 29.460 0.109 0.000 1.205 716 W HN 0.489 nan 8.180 nan 0.000 0.551 717 K N 2.330 122.859 120.400 0.216 0.000 2.323 717 K HA 0.298 4.620 4.320 0.004 0.000 0.197 717 K C 0.933 177.624 176.600 0.151 0.000 1.043 717 K CA 0.665 57.026 56.287 0.123 0.000 0.997 717 K CB 0.216 32.751 32.500 0.058 0.000 0.807 717 K HN 0.702 nan 8.250 nan 0.000 0.497 718 G N 0.000 108.940 108.800 0.233 0.000 5.446 718 G HA2 0.000 3.962 3.960 0.004 0.000 0.244 718 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 718 G CA 0.000 45.192 45.100 0.153 0.000 0.502 718 G HN 0.000 nan 8.290 nan 0.000 0.925