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 3n61_1_B DATA FIRST_RESID 299 DATA SEQUENCE RFLKVKNWET DVVLTDTLHL KSTLETGCTE HICMGSIVLP 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 MGTEIGVRNY DATA SEQUENCE CDNSRYNILE EVAKKMDLDM RKTSSLWKDQ ALVEINIAVL YSFQSDKVTI DATA SEQUENCE VDHHSATESF IKHMENEYRC RGGCPADWVW IVPPMSGSIT PVFHQEMLNY DATA SEQUENCE RLTPSFEYQP DPWNTHVWKG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 299 R HA 0.000 nan 4.340 nan 0.000 0.208 299 R C 0.000 176.006 176.300 -0.490 0.000 0.893 299 R CA 0.000 55.830 56.100 -0.449 0.000 0.921 299 R CB 0.000 30.235 30.300 -0.109 0.000 0.687 300 F N 3.811 123.822 119.950 0.102 0.000 2.458 300 F HA 0.544 5.073 4.527 0.004 0.000 0.336 300 F C -0.016 175.833 175.800 0.082 0.000 1.114 300 F CA -0.863 57.207 58.000 0.116 0.000 0.987 300 F CB 1.604 40.642 39.000 0.062 0.000 1.130 300 F HN 0.056 nan 8.300 nan 0.000 0.458 301 L N 4.132 125.502 121.223 0.244 0.000 2.346 301 L HA 0.511 4.853 4.340 0.004 0.000 0.276 301 L C -0.547 176.407 176.870 0.141 0.000 1.006 301 L CA -0.977 53.913 54.840 0.083 0.000 0.817 301 L CB 1.882 43.852 42.059 -0.148 0.000 1.272 301 L HN 0.556 nan 8.230 nan 0.000 0.421 302 K N 3.283 123.739 120.400 0.094 0.000 2.159 302 K HA 0.617 4.940 4.320 0.004 0.000 0.266 302 K C -0.757 175.879 176.600 0.060 0.000 0.975 302 K CA -0.679 55.651 56.287 0.072 0.000 0.865 302 K CB 2.666 35.184 32.500 0.031 0.000 1.087 302 K HN 0.409 nan 8.250 nan 0.000 0.446 303 V N -0.963 118.968 119.914 0.029 0.000 2.715 303 V HA 0.585 4.708 4.120 0.004 0.000 0.310 303 V C -0.557 175.495 176.094 -0.070 0.000 1.054 303 V CA -0.976 61.332 62.300 0.014 0.000 0.928 303 V CB 1.748 33.599 31.823 0.046 0.000 1.007 303 V HN 0.791 nan 8.190 nan 0.000 0.437 304 K N 2.941 123.306 120.400 -0.058 0.000 2.316 304 K HA 0.435 4.757 4.320 0.004 0.000 0.251 304 K C -0.936 175.571 176.600 -0.155 0.000 0.934 304 K CA -0.706 55.450 56.287 -0.218 0.000 0.802 304 K CB 1.764 33.989 32.500 -0.457 0.000 1.171 304 K HN 0.922 nan 8.250 nan 0.000 0.426 305 N N 3.675 122.272 118.700 -0.171 0.000 2.422 305 N HA 0.097 4.840 4.740 0.004 0.000 0.266 305 N C -0.256 175.196 175.510 -0.096 0.000 1.007 305 N CA -0.262 52.780 53.050 -0.012 0.000 0.941 305 N CB 0.531 39.035 38.487 0.028 0.000 1.115 305 N HN 0.653 nan 8.380 nan 0.000 0.492 306 W N 1.948 123.332 121.300 0.141 0.000 3.047 306 W HA 0.142 4.804 4.660 0.003 0.000 0.250 306 W C 2.033 178.593 176.519 0.069 0.000 1.314 306 W CA -0.191 57.230 57.345 0.126 0.000 1.540 306 W CB 0.339 29.911 29.460 0.186 0.000 1.127 306 W HN 0.670 nan 8.180 nan 0.000 0.679 307 E N 0.015 120.328 120.200 0.187 0.000 2.102 307 E HA -0.125 4.227 4.350 0.004 0.000 0.190 307 E C 1.922 178.527 176.600 0.008 0.000 0.971 307 E CA 1.791 58.194 56.400 0.006 0.000 0.821 307 E CB 0.031 29.687 29.700 -0.074 0.000 0.777 307 E HN 0.200 nan 8.360 nan 0.000 0.460 308 T N -2.817 111.742 114.554 0.007 0.000 3.001 308 T HA 0.122 4.474 4.350 0.004 0.000 0.251 308 T C 0.344 175.005 174.700 -0.065 0.000 1.040 308 T CA 0.492 62.578 62.100 -0.024 0.000 0.985 308 T CB 0.259 69.116 68.868 -0.018 0.000 1.011 308 T HN 0.056 nan 8.240 nan 0.000 0.509 309 D N 0.072 120.403 120.400 -0.116 0.000 2.978 309 D HA -0.126 4.516 4.640 0.004 0.000 0.205 309 D C -0.092 176.102 176.300 -0.176 0.000 1.093 309 D CA 0.663 54.548 54.000 -0.192 0.000 1.006 309 D CB -2.035 38.678 40.800 -0.145 0.000 1.116 309 D HN 0.474 nan 8.370 nan 0.000 0.419 310 V N 0.952 120.786 119.914 -0.133 0.000 2.540 310 V HA 0.131 4.253 4.120 0.004 0.000 0.297 310 V C 0.933 176.931 176.094 -0.159 0.000 1.024 310 V CA 0.071 62.297 62.300 -0.124 0.000 1.105 310 V CB 1.371 33.137 31.823 -0.095 0.000 0.938 310 V HN -0.016 nan 8.190 nan 0.000 0.482 311 V N 7.134 126.957 119.914 -0.152 0.000 2.417 311 V HA 0.496 4.619 4.120 0.004 0.000 0.291 311 V C -0.040 175.963 176.094 -0.151 0.000 1.024 311 V CA -0.483 61.724 62.300 -0.156 0.000 0.861 311 V CB 1.548 33.289 31.823 -0.137 0.000 0.985 311 V HN 0.627 nan 8.190 nan 0.000 0.436 312 L N 3.395 124.497 121.223 -0.200 0.000 2.322 312 L HA 0.730 5.072 4.340 0.004 0.000 0.269 312 L C 0.046 176.887 176.870 -0.047 0.000 1.012 312 L CA -0.454 54.244 54.840 -0.237 0.000 0.815 312 L CB 2.250 43.872 42.059 -0.727 0.000 1.295 312 L HN 0.520 nan 8.230 nan 0.000 0.438 313 T N -0.104 114.530 114.554 0.133 0.000 2.812 313 T HA 0.213 4.566 4.350 0.004 0.000 0.282 313 T C -0.922 174.030 174.700 0.419 0.000 0.990 313 T CA -0.486 61.753 62.100 0.231 0.000 0.960 313 T CB 1.496 70.431 68.868 0.113 0.000 0.948 313 T HN 0.458 nan 8.240 nan 0.000 0.438 314 D N 2.224 122.875 120.400 0.418 0.000 2.280 314 D HA 0.230 4.873 4.640 0.004 0.000 0.236 314 D C 0.861 177.360 176.300 0.332 0.000 1.082 314 D CA -0.338 53.860 54.000 0.330 0.000 0.834 314 D CB 1.625 42.631 40.800 0.343 0.000 1.100 314 D HN 0.633 nan 8.370 nan 0.000 0.486 315 T N 1.077 115.726 114.554 0.158 0.000 2.971 315 T HA -0.035 4.318 4.350 0.004 0.000 0.252 315 T C 1.845 176.401 174.700 -0.241 0.000 1.022 315 T CA -0.244 61.849 62.100 -0.011 0.000 0.980 315 T CB 0.100 68.995 68.868 0.045 0.000 1.044 315 T HN 0.252 nan 8.240 nan 0.000 0.501 316 L N 3.255 124.394 121.223 -0.139 0.000 2.131 316 L HA -0.102 4.240 4.340 0.004 0.000 0.210 316 L C 2.587 179.249 176.870 -0.346 0.000 1.092 316 L CA 1.920 56.664 54.840 -0.160 0.000 0.759 316 L CB -0.974 41.066 42.059 -0.032 0.000 0.903 316 L HN 0.593 nan 8.230 nan 0.000 0.435 317 H N -1.076 117.652 119.070 -0.570 0.000 2.489 317 H HA -0.178 4.381 4.556 0.004 0.000 0.295 317 H C 1.927 176.949 175.328 -0.511 0.000 1.082 317 H CA 1.583 56.983 56.048 -1.081 0.000 1.295 317 H CB -0.774 28.418 29.762 -0.951 0.000 1.380 317 H HN 0.451 nan 8.280 nan 0.000 0.548 318 L N 0.538 121.215 121.223 -0.911 0.000 2.265 318 L HA -0.107 4.235 4.340 0.004 0.000 0.215 318 L C 1.951 178.653 176.870 -0.280 0.000 1.117 318 L CA 0.990 55.504 54.840 -0.543 0.000 0.782 318 L CB -0.192 41.562 42.059 -0.509 0.000 0.914 318 L HN 0.123 nan 8.230 nan 0.000 0.441 319 K N -0.360 119.897 120.400 -0.238 0.000 2.444 319 K HA 0.118 4.441 4.320 0.004 0.000 0.193 319 K C 0.826 177.390 176.600 -0.062 0.000 1.024 319 K CA 0.058 56.275 56.287 -0.117 0.000 1.077 319 K CB 0.180 32.633 32.500 -0.077 0.000 0.833 319 K HN 0.064 nan 8.250 nan 0.000 0.517 320 S N 1.090 116.736 115.700 -0.091 0.000 2.562 320 S HA 0.111 4.583 4.470 0.004 0.000 0.281 320 S C 1.043 175.649 174.600 0.010 0.000 1.333 320 S CA 0.205 58.409 58.200 0.006 0.000 1.052 320 S CB 0.619 63.815 63.200 -0.007 0.000 0.884 320 S HN 0.459 nan 8.310 nan 0.000 0.506 321 T N 3.296 117.874 114.554 0.039 0.000 3.321 321 T HA 0.308 4.660 4.350 0.004 0.000 0.251 321 T C 0.847 175.568 174.700 0.034 0.000 0.999 321 T CA -0.440 61.676 62.100 0.027 0.000 1.186 321 T CB -0.723 68.161 68.868 0.025 0.000 1.163 321 T HN 0.491 nan 8.240 nan 0.000 0.399 322 L N 1.866 123.114 121.223 0.041 0.000 2.473 322 L HA 0.236 4.578 4.340 0.004 0.000 0.280 322 L C 0.570 177.465 176.870 0.043 0.000 1.266 322 L CA 0.097 54.959 54.840 0.037 0.000 0.824 322 L CB -0.002 42.078 42.059 0.035 0.000 1.091 322 L HN 0.366 nan 8.230 nan 0.000 0.534 323 E N -0.882 119.339 120.200 0.036 0.000 2.250 323 E HA 0.155 4.507 4.350 0.004 0.000 0.269 323 E C 0.459 177.082 176.600 0.038 0.000 1.018 323 E CA 0.013 56.435 56.400 0.036 0.000 0.873 323 E CB 1.450 31.167 29.700 0.028 0.000 1.134 323 E HN 0.709 nan 8.360 nan 0.000 0.403 324 T N -1.636 112.942 114.554 0.040 0.000 3.051 324 T HA 0.209 4.561 4.350 0.004 0.000 0.255 324 T C 1.402 176.118 174.700 0.027 0.000 1.085 324 T CA 0.436 62.559 62.100 0.038 0.000 1.109 324 T CB 0.212 69.109 68.868 0.049 0.000 0.921 324 T HN 0.770 nan 8.240 nan 0.000 0.488 325 G N 0.486 109.302 108.800 0.026 0.000 2.258 325 G HA2 -0.259 3.703 3.960 0.004 0.000 0.233 325 G HA3 -0.259 3.703 3.960 0.004 0.000 0.233 325 G C 0.341 175.256 174.900 0.026 0.000 1.006 325 G CA -0.151 44.963 45.100 0.024 0.000 0.620 325 G HN 0.751 nan 8.290 nan 0.000 0.511 326 C N 1.778 121.094 119.300 0.026 0.000 2.520 326 C HA 0.831 5.293 4.460 0.004 0.000 0.376 326 C C 1.090 176.092 174.990 0.020 0.000 1.268 326 C CA 0.612 59.643 59.018 0.022 0.000 2.414 326 C CB 0.835 28.587 27.740 0.019 0.000 2.521 326 C HN 1.005 nan 8.230 nan 0.000 0.618 327 T N -1.336 113.228 114.554 0.017 0.000 2.831 327 T HA 0.393 4.745 4.350 0.004 0.000 0.287 327 T C 0.283 174.958 174.700 -0.042 0.000 1.070 327 T CA -0.524 61.581 62.100 0.008 0.000 1.010 327 T CB 1.028 69.926 68.868 0.050 0.000 1.264 327 T HN 0.521 nan 8.240 nan 0.000 0.532 328 E N -0.560 119.567 120.200 -0.121 0.000 2.409 328 E HA 0.007 4.360 4.350 0.004 0.000 0.198 328 E C 1.096 177.481 176.600 -0.359 0.000 1.024 328 E CA 1.172 57.413 56.400 -0.265 0.000 0.861 328 E CB -0.278 29.197 29.700 -0.376 0.000 0.788 328 E HN 0.754 nan 8.360 nan 0.000 0.521 329 H N -1.483 117.588 119.070 0.001 0.000 2.750 329 H HA 0.404 4.962 4.556 0.004 0.000 0.263 329 H C -0.145 175.182 175.328 -0.001 0.000 0.964 329 H CA -0.091 55.956 56.048 -0.001 0.000 1.205 329 H CB 1.241 31.004 29.762 0.001 0.000 1.454 329 H HN -0.013 nan 8.280 nan 0.000 0.503 330 I N 0.479 121.099 120.570 0.084 0.000 2.644 330 I HA 0.231 4.404 4.170 0.004 0.000 0.291 330 I C -1.364 174.768 176.117 0.025 0.000 1.180 330 I CA -0.935 60.397 61.300 0.052 0.000 1.040 330 I CB 1.482 39.515 38.000 0.056 0.000 1.255 330 I HN 0.116 nan 8.210 nan 0.000 0.422 331 C N 7.900 127.209 119.300 0.014 0.000 2.307 331 C HA 0.531 4.993 4.460 0.004 0.000 0.340 331 C C 0.808 175.807 174.990 0.016 0.000 1.275 331 C CA -0.529 58.494 59.018 0.009 0.000 1.811 331 C CB 0.425 28.161 27.740 -0.006 0.000 2.372 331 C HN 0.823 nan 8.230 nan 0.000 0.531 332 M N 5.035 124.649 119.600 0.023 0.000 2.673 332 M HA 0.192 4.674 4.480 0.004 0.000 0.334 332 M C 1.763 178.087 176.300 0.040 0.000 1.211 332 M CA 0.070 55.388 55.300 0.029 0.000 0.962 332 M CB -0.125 32.492 32.600 0.028 0.000 1.343 332 M HN 1.006 nan 8.290 nan 0.000 0.511 333 G N 1.360 110.183 108.800 0.039 0.000 2.479 333 G HA2 -0.205 3.757 3.960 0.004 0.000 0.220 333 G HA3 -0.205 3.757 3.960 0.004 0.000 0.220 333 G C 1.418 176.378 174.900 0.099 0.000 1.115 333 G CA 1.456 46.592 45.100 0.059 0.000 0.757 333 G HN 0.588 nan 8.290 nan 0.000 0.560 334 S N -0.412 115.339 115.700 0.086 0.000 2.557 334 S HA 0.372 4.844 4.470 0.004 0.000 0.223 334 S C 0.600 175.268 174.600 0.113 0.000 0.969 334 S CA -0.630 57.640 58.200 0.116 0.000 0.927 334 S CB 0.185 63.433 63.200 0.080 0.000 0.806 334 S HN 0.022 nan 8.310 nan 0.000 0.489 335 I N 2.623 123.246 120.570 0.088 0.000 2.416 335 I HA 0.175 4.347 4.170 0.004 0.000 0.288 335 I C 1.607 177.780 176.117 0.093 0.000 1.051 335 I CA -0.228 61.115 61.300 0.072 0.000 1.375 335 I CB 0.836 38.861 38.000 0.042 0.000 1.407 335 I HN 0.014 nan 8.210 nan 0.000 0.516 336 V N 7.289 127.263 119.914 0.100 0.000 2.307 336 V HA -0.139 3.983 4.120 0.004 0.000 0.245 336 V C 1.036 177.126 176.094 -0.006 0.000 1.045 336 V CA 1.422 63.798 62.300 0.126 0.000 1.024 336 V CB -0.293 31.610 31.823 0.134 0.000 0.651 336 V HN 0.542 nan 8.190 nan 0.000 0.449 337 L N 2.411 123.605 121.223 -0.047 0.000 2.356 337 L HA 0.443 4.786 4.340 0.004 0.000 0.264 337 L C -2.169 174.686 176.870 -0.025 0.000 1.029 337 L CA -1.291 53.503 54.840 -0.077 0.000 0.897 337 L CB 0.572 42.551 42.059 -0.132 0.000 1.256 337 L HN 0.211 nan 8.230 nan 0.000 0.444 349 R N 1.056 121.558 120.500 0.004 0.000 2.778 349 R HA 0.766 5.108 4.340 0.004 0.000 0.277 349 R C 0.008 176.323 176.300 0.024 0.000 0.977 349 R CA -0.407 55.701 56.100 0.014 0.000 0.950 349 R CB 2.182 32.491 30.300 0.014 0.000 1.165 349 R HN 0.542 nan 8.270 nan 0.000 0.474 350 T N 1.702 116.274 114.554 0.029 0.000 2.882 350 T HA 0.101 4.453 4.350 0.004 0.000 0.287 350 T C 1.209 175.939 174.700 0.049 0.000 1.014 350 T CA -0.690 61.430 62.100 0.034 0.000 1.049 350 T CB 1.024 69.910 68.868 0.030 0.000 1.001 350 T HN 0.476 nan 8.240 nan 0.000 0.525 351 K N 1.180 121.610 120.400 0.050 0.000 2.147 351 K HA -0.168 4.154 4.320 0.004 0.000 0.205 351 K C 1.694 178.342 176.600 0.080 0.000 1.049 351 K CA 1.620 57.946 56.287 0.066 0.000 0.936 351 K CB -0.239 32.288 32.500 0.044 0.000 0.722 351 K HN 0.653 nan 8.250 nan 0.000 0.446 352 D N 2.213 122.649 120.400 0.059 0.000 2.087 352 D HA -0.211 4.431 4.640 0.004 0.000 0.192 352 D C 2.227 178.572 176.300 0.076 0.000 0.993 352 D CA 1.834 55.870 54.000 0.061 0.000 0.828 352 D CB 0.028 40.852 40.800 0.040 0.000 0.968 352 D HN 0.388 nan 8.370 nan 0.000 0.448 353 Q N -0.512 119.325 119.800 0.062 0.000 2.230 353 Q HA -0.104 4.238 4.340 0.004 0.000 0.202 353 Q C 2.225 178.267 176.000 0.070 0.000 0.963 353 Q CA 0.590 56.427 55.803 0.057 0.000 0.866 353 Q CB -0.307 28.456 28.738 0.041 0.000 0.931 353 Q HN 0.345 nan 8.270 nan 0.000 0.452 354 L N 0.415 121.693 121.223 0.091 0.000 2.044 354 L HA -0.019 4.324 4.340 0.004 0.000 0.205 354 L C 2.196 179.136 176.870 0.115 0.000 1.075 354 L CA 1.485 56.392 54.840 0.112 0.000 0.747 354 L CB -0.763 41.378 42.059 0.137 0.000 0.903 354 L HN 0.177 nan 8.230 nan 0.000 0.435 355 F N 1.024 120.980 119.950 0.009 0.000 2.161 355 F HA -0.098 4.431 4.527 0.004 0.000 0.300 355 F C -0.609 175.187 175.800 -0.008 0.000 1.089 355 F CA 1.264 59.246 58.000 -0.030 0.000 1.282 355 F CB -1.494 37.478 39.000 -0.047 0.000 1.010 355 F HN 0.165 nan 8.300 nan 0.000 0.485 356 P HA -0.178 nan 4.420 nan 0.000 0.215 356 P C 2.032 179.263 177.300 -0.115 0.000 1.153 356 P CA 1.716 64.760 63.100 -0.094 0.000 0.853 356 P CB -0.121 31.591 31.700 0.020 0.000 0.788 357 L N -1.239 119.955 121.223 -0.048 0.000 2.056 357 L HA -0.147 4.195 4.340 0.004 0.000 0.207 357 L C 2.499 179.379 176.870 0.016 0.000 1.078 357 L CA 1.531 56.375 54.840 0.006 0.000 0.749 357 L CB -1.228 40.855 42.059 0.040 0.000 0.901 357 L HN -0.057 nan 8.230 nan 0.000 0.433 358 A N 0.416 123.187 122.820 -0.082 0.000 1.877 358 A HA -0.266 4.056 4.320 0.004 0.000 0.216 358 A C 2.404 179.877 177.584 -0.184 0.000 1.186 358 A CA 2.105 54.074 52.037 -0.115 0.000 0.620 358 A CB -0.480 18.257 19.000 -0.438 0.000 0.822 358 A HN 0.346 nan 8.150 nan 0.000 0.443 359 K N -0.101 119.997 120.400 -0.504 0.000 2.057 359 K HA -0.217 4.105 4.320 0.004 0.000 0.207 359 K C 2.093 178.631 176.600 -0.102 0.000 1.049 359 K CA 1.736 57.770 56.287 -0.422 0.000 0.931 359 K CB -0.225 31.900 32.500 -0.625 0.000 0.714 359 K HN 0.624 nan 8.250 nan 0.000 0.440 360 E N -0.221 119.950 120.200 -0.048 0.000 2.058 360 E HA -0.241 4.112 4.350 0.004 0.000 0.194 360 E C 1.906 178.574 176.600 0.113 0.000 0.997 360 E CA 1.345 57.773 56.400 0.047 0.000 0.801 360 E CB -0.282 29.448 29.700 0.049 0.000 0.746 360 E HN 0.402 nan 8.360 nan 0.000 0.450 361 F N 1.342 121.308 119.950 0.025 0.000 2.102 361 F HA -0.145 4.384 4.527 0.004 0.000 0.298 361 F C 1.925 177.791 175.800 0.110 0.000 1.105 361 F CA 1.474 59.522 58.000 0.081 0.000 1.239 361 F CB -0.281 38.778 39.000 0.098 0.000 0.991 361 F HN 0.009 nan 8.300 nan 0.000 0.474 362 L N -0.101 121.052 121.223 -0.115 0.000 2.093 362 L HA -0.183 4.160 4.340 0.004 0.000 0.208 362 L C 2.176 179.066 176.870 0.034 0.000 1.085 362 L CA 1.210 56.010 54.840 -0.066 0.000 0.755 362 L CB -0.874 41.270 42.059 0.143 0.000 0.904 362 L HN 0.063 nan 8.230 nan 0.000 0.435 363 D N 0.003 120.465 120.400 0.104 0.000 2.104 363 D HA -0.214 4.429 4.640 0.004 0.000 0.194 363 D C 2.294 178.641 176.300 0.078 0.000 0.994 363 D CA 1.252 55.375 54.000 0.205 0.000 0.830 363 D CB -0.171 40.837 40.800 0.347 0.000 0.959 363 D HN 0.404 nan 8.370 nan 0.000 0.452 364 Q N -0.807 118.967 119.800 -0.043 0.000 2.050 364 Q HA -0.185 4.158 4.340 0.004 0.000 0.202 364 Q C 2.106 177.905 176.000 -0.335 0.000 0.980 364 Q CA 1.084 56.820 55.803 -0.113 0.000 0.840 364 Q CB -0.274 28.444 28.738 -0.033 0.000 0.898 364 Q HN 0.391 nan 8.270 nan 0.000 0.424 365 Y N 0.134 119.977 120.300 -0.762 0.000 2.097 365 Y HA -0.311 4.241 4.550 0.004 0.000 0.282 365 Y C 1.750 177.183 175.900 -0.780 0.000 1.152 365 Y CA 1.643 59.026 58.100 -1.195 0.000 1.136 365 Y CB -0.491 37.195 38.460 -1.290 0.000 0.975 365 Y HN 0.078 nan 8.280 nan 0.000 0.498 366 Y N -0.185 119.714 120.300 -0.669 0.000 2.274 366 Y HA -0.210 4.342 4.550 0.004 0.000 0.290 366 Y C 2.793 178.444 175.900 -0.414 0.000 1.145 366 Y CA 1.701 59.402 58.100 -0.664 0.000 1.203 366 Y CB -0.548 37.362 38.460 -0.916 0.000 0.984 366 Y HN 0.105 nan 8.280 nan 0.000 0.533 367 S N -0.542 115.087 115.700 -0.118 0.000 2.368 367 S HA -0.239 4.233 4.470 0.004 0.000 0.225 367 S C 2.295 176.793 174.600 -0.170 0.000 1.030 367 S CA 1.487 59.641 58.200 -0.076 0.000 0.999 367 S CB -0.689 62.451 63.200 -0.099 0.000 0.844 367 S HN 0.652 nan 8.310 nan 0.000 0.459 368 S N 2.514 118.053 115.700 -0.267 0.000 2.399 368 S HA -0.091 4.382 4.470 0.004 0.000 0.231 368 S C 1.687 176.141 174.600 -0.242 0.000 1.022 368 S CA 1.226 59.308 58.200 -0.196 0.000 0.983 368 S CB -0.856 62.263 63.200 -0.135 0.000 0.803 368 S HN 0.726 nan 8.310 nan 0.000 0.480 369 I N -2.531 117.776 120.570 -0.438 0.000 3.810 369 I HA 0.346 4.518 4.170 0.004 0.000 0.322 369 I C -0.295 175.700 176.117 -0.204 0.000 1.288 369 I CA -0.418 60.661 61.300 -0.368 0.000 1.143 369 I CB -0.252 37.389 38.000 -0.599 0.000 1.012 369 I HN -0.093 nan 8.210 nan 0.000 0.423 370 K N 1.844 122.160 120.400 -0.140 0.000 3.096 370 K HA -0.159 4.163 4.320 0.004 0.000 0.266 370 K C -0.139 176.453 176.600 -0.014 0.000 1.043 370 K CA 0.470 56.724 56.287 -0.056 0.000 0.758 370 K CB -1.674 30.801 32.500 -0.042 0.000 1.260 370 K HN 0.578 nan 8.250 nan 0.000 0.481 371 R N -0.181 120.322 120.500 0.005 0.000 2.642 371 R HA 0.190 4.532 4.340 0.004 0.000 0.435 371 R C -0.050 176.330 176.300 0.132 0.000 1.046 371 R CA -0.490 55.664 56.100 0.090 0.000 1.103 371 R CB -0.096 30.295 30.300 0.152 0.000 1.425 371 R HN 0.161 nan 8.270 nan 0.000 0.586 372 F N 1.241 121.175 119.950 -0.025 0.000 2.543 372 F HA 0.283 4.812 4.527 0.004 0.000 0.375 372 F C 1.444 177.335 175.800 0.153 0.000 1.075 372 F CA 1.669 59.678 58.000 0.015 0.000 1.225 372 F CB 0.755 39.745 39.000 -0.018 0.000 1.099 372 F HN 0.558 nan 8.300 nan 0.000 0.561 373 G N 3.169 111.930 108.800 -0.066 0.000 2.184 373 G HA2 -0.299 3.664 3.960 0.004 0.000 0.264 373 G HA3 -0.299 3.664 3.960 0.004 0.000 0.264 373 G C 0.286 175.132 174.900 -0.090 0.000 0.975 373 G CA 0.334 45.320 45.100 -0.189 0.000 0.642 373 G HN 1.148 nan 8.290 nan 0.000 0.536 374 S N -0.545 115.143 115.700 -0.021 0.000 2.600 374 S HA 0.474 4.946 4.470 0.004 0.000 0.265 374 S C 1.419 175.970 174.600 -0.081 0.000 1.325 374 S CA 0.582 58.769 58.200 -0.022 0.000 1.002 374 S CB 1.709 64.926 63.200 0.029 0.000 0.921 374 S HN 0.436 nan 8.310 nan 0.000 0.554 375 K N 0.763 121.129 120.400 -0.056 0.000 2.074 375 K HA -0.192 4.130 4.320 0.004 0.000 0.209 375 K C 2.264 178.815 176.600 -0.082 0.000 1.048 375 K CA 1.529 57.775 56.287 -0.069 0.000 0.926 375 K CB -0.913 31.565 32.500 -0.037 0.000 0.713 375 K HN 0.789 nan 8.250 nan 0.000 0.444 376 A N 0.351 123.148 122.820 -0.040 0.000 1.933 376 A HA -0.225 4.098 4.320 0.004 0.000 0.218 376 A C 2.011 179.463 177.584 -0.219 0.000 1.175 376 A CA 1.726 53.755 52.037 -0.014 0.000 0.628 376 A CB -0.874 18.210 19.000 0.140 0.000 0.814 376 A HN 0.610 nan 8.150 nan 0.000 0.444 377 H N -1.357 117.333 119.070 -0.634 0.000 2.293 377 H HA -0.130 4.428 4.556 0.004 0.000 0.300 377 H C 1.987 176.937 175.328 -0.630 0.000 1.082 377 H CA 1.591 56.919 56.048 -1.200 0.000 1.308 377 H CB -0.045 29.157 29.762 -0.934 0.000 1.375 377 H HN 0.321 nan 8.280 nan 0.000 0.495 378 M N 0.759 120.098 119.600 -0.434 0.000 2.175 378 M HA -0.128 4.354 4.480 0.004 0.000 0.264 378 M C 1.612 177.780 176.300 -0.220 0.000 1.063 378 M CA 1.056 56.130 55.300 -0.377 0.000 1.119 378 M CB -0.720 31.711 32.600 -0.282 0.000 1.377 378 M HN 0.311 nan 8.290 nan 0.000 0.415 379 D N -0.251 120.053 120.400 -0.159 0.000 2.117 379 D HA -0.138 4.505 4.640 0.004 0.000 0.198 379 D C 2.125 178.393 176.300 -0.053 0.000 0.982 379 D CA 1.019 54.969 54.000 -0.083 0.000 0.828 379 D CB -0.183 40.590 40.800 -0.046 0.000 0.967 379 D HN 0.127 nan 8.370 nan 0.000 0.464 380 R N 0.718 121.182 120.500 -0.061 0.000 2.066 380 R HA 0.010 4.352 4.340 0.004 0.000 0.232 380 R C 2.304 178.614 176.300 0.017 0.000 1.131 380 R CA 0.883 56.995 56.100 0.020 0.000 0.955 380 R CB -0.825 29.538 30.300 0.106 0.000 0.851 380 R HN 0.168 nan 8.270 nan 0.000 0.432 381 L N 0.306 121.505 121.223 -0.041 0.000 2.013 381 L HA -0.223 4.119 4.340 0.004 0.000 0.212 381 L C 2.457 179.376 176.870 0.082 0.000 1.073 381 L CA 2.028 56.887 54.840 0.032 0.000 0.753 381 L CB -0.653 41.371 42.059 -0.059 0.000 0.890 381 L HN 0.293 nan 8.230 nan 0.000 0.432 382 E N 0.571 120.761 120.200 -0.018 0.000 2.058 382 E HA -0.290 4.062 4.350 0.004 0.000 0.194 382 E C 2.029 178.613 176.600 -0.027 0.000 0.997 382 E CA 1.808 58.181 56.400 -0.046 0.000 0.801 382 E CB -0.118 29.542 29.700 -0.066 0.000 0.746 382 E HN 0.401 nan 8.360 nan 0.000 0.450 383 E N -0.551 119.648 120.200 -0.001 0.000 2.085 383 E HA -0.171 4.182 4.350 0.004 0.000 0.194 383 E C 2.030 178.650 176.600 0.033 0.000 0.994 383 E CA 1.496 57.906 56.400 0.018 0.000 0.801 383 E CB 0.020 29.743 29.700 0.039 0.000 0.743 383 E HN 0.225 nan 8.360 nan 0.000 0.453 384 V N 1.802 121.740 119.914 0.041 0.000 2.358 384 V HA -0.251 3.871 4.120 0.004 0.000 0.246 384 V C 2.390 178.503 176.094 0.031 0.000 1.047 384 V CA 1.931 64.228 62.300 -0.004 0.000 1.035 384 V CB -0.786 30.944 31.823 -0.156 0.000 0.658 384 V HN 0.431 nan 8.190 nan 0.000 0.452 385 N N 0.311 119.047 118.700 0.060 0.000 2.043 385 N HA -0.249 4.493 4.740 0.004 0.000 0.193 385 N C 1.907 177.330 175.510 -0.145 0.000 1.037 385 N CA 1.692 54.618 53.050 -0.206 0.000 0.851 385 N CB -0.036 38.133 38.487 -0.529 0.000 1.027 385 N HN 0.476 nan 8.380 nan 0.000 0.422 386 K N 0.573 120.918 120.400 -0.093 0.000 2.148 386 K HA -0.142 4.181 4.320 0.004 0.000 0.204 386 K C 1.941 178.533 176.600 -0.014 0.000 1.050 386 K CA 0.951 57.202 56.287 -0.060 0.000 0.942 386 K CB -0.060 32.413 32.500 -0.045 0.000 0.724 386 K HN 0.339 nan 8.250 nan 0.000 0.446 387 E N 1.065 121.278 120.200 0.021 0.000 2.072 387 E HA -0.128 4.225 4.350 0.004 0.000 0.190 387 E C 1.902 178.548 176.600 0.076 0.000 0.982 387 E CA 0.715 57.153 56.400 0.063 0.000 0.803 387 E CB 0.090 29.860 29.700 0.116 0.000 0.755 387 E HN 0.219 nan 8.360 nan 0.000 0.453 388 I N 1.385 122.001 120.570 0.077 0.000 2.226 388 I HA -0.275 3.898 4.170 0.004 0.000 0.245 388 I C 2.455 178.595 176.117 0.038 0.000 1.100 388 I CA 1.656 63.010 61.300 0.090 0.000 1.374 388 I CB -0.358 37.712 38.000 0.116 0.000 1.057 388 I HN 0.234 nan 8.210 nan 0.000 0.413 389 E N 0.925 121.121 120.200 -0.007 0.000 2.150 389 E HA -0.207 4.146 4.350 0.004 0.000 0.193 389 E C 2.023 178.619 176.600 -0.007 0.000 0.985 389 E CA 1.694 58.080 56.400 -0.023 0.000 0.814 389 E CB -0.319 29.344 29.700 -0.061 0.000 0.752 389 E HN 0.480 nan 8.360 nan 0.000 0.466 390 S N -0.297 115.404 115.700 0.002 0.000 2.470 390 S HA -0.031 4.442 4.470 0.004 0.000 0.222 390 S C 2.040 176.650 174.600 0.015 0.000 1.024 390 S CA 0.688 58.891 58.200 0.005 0.000 0.931 390 S CB -0.159 63.042 63.200 0.003 0.000 0.791 390 S HN 0.444 nan 8.310 nan 0.000 0.513 391 T N -3.204 111.367 114.554 0.029 0.000 3.010 391 T HA 0.366 4.718 4.350 0.004 0.000 0.257 391 T C 0.854 175.575 174.700 0.036 0.000 1.020 391 T CA 0.681 62.799 62.100 0.031 0.000 0.938 391 T CB -0.107 68.785 68.868 0.039 0.000 1.049 391 T HN 0.310 nan 8.240 nan 0.000 0.522 392 S N -0.382 115.346 115.700 0.046 0.000 2.929 392 S HA -0.155 4.317 4.470 0.004 0.000 0.271 392 S C 0.286 174.932 174.600 0.077 0.000 1.295 392 S CA 1.497 59.729 58.200 0.052 0.000 1.277 392 S CB -1.696 61.524 63.200 0.032 0.000 1.557 392 S HN 1.011 nan 8.310 nan 0.000 0.666 393 T N -1.159 113.455 114.554 0.099 0.000 2.647 393 T HA 0.733 5.085 4.350 0.004 0.000 0.295 393 T C -1.898 172.953 174.700 0.251 0.000 1.126 393 T CA 0.061 62.240 62.100 0.131 0.000 1.040 393 T CB 1.544 70.421 68.868 0.015 0.000 1.472 393 T HN 0.687 nan 8.240 nan 0.000 0.500 394 Y N -0.651 119.657 120.300 0.012 0.000 2.656 394 Y HA 0.773 5.325 4.550 0.004 0.000 0.334 394 Y C -1.415 174.499 175.900 0.023 0.000 1.179 394 Y CA -1.285 56.833 58.100 0.031 0.000 1.050 394 Y CB 0.982 39.480 38.460 0.064 0.000 1.308 394 Y HN 0.335 nan 8.280 nan 0.000 0.456 395 Q N 2.515 122.342 119.800 0.046 0.000 2.256 395 Q HA 0.461 4.803 4.340 0.004 0.000 0.257 395 Q C -0.815 175.217 176.000 0.053 0.000 0.936 395 Q CA -0.750 55.031 55.803 -0.036 0.000 0.903 395 Q CB 2.636 31.389 28.738 0.025 0.000 1.263 395 Q HN 0.785 nan 8.270 nan 0.000 0.440 396 L N 2.454 123.667 121.223 -0.016 0.000 2.397 396 L HA 0.175 4.518 4.340 0.004 0.000 0.271 396 L C 0.792 177.694 176.870 0.053 0.000 1.148 396 L CA -0.459 54.423 54.840 0.069 0.000 0.825 396 L CB 0.288 42.362 42.059 0.027 0.000 1.117 396 L HN 0.212 nan 8.230 nan 0.000 0.456 397 K N 1.771 122.203 120.400 0.053 0.000 2.276 397 K HA 0.006 4.329 4.320 0.004 0.000 0.259 397 K C 0.565 177.149 176.600 -0.026 0.000 1.001 397 K CA -0.229 56.066 56.287 0.012 0.000 0.927 397 K CB 0.524 33.023 32.500 -0.002 0.000 0.969 397 K HN 0.447 nan 8.250 nan 0.000 0.490 398 D N 0.729 121.117 120.400 -0.021 0.000 2.149 398 D HA -0.153 4.489 4.640 0.004 0.000 0.198 398 D C 1.630 177.907 176.300 -0.037 0.000 0.990 398 D CA 2.028 56.008 54.000 -0.033 0.000 0.839 398 D CB -0.272 40.516 40.800 -0.020 0.000 0.948 398 D HN 0.723 nan 8.370 nan 0.000 0.460 399 T N -0.967 113.563 114.554 -0.041 0.000 2.788 399 T HA -0.126 4.227 4.350 0.004 0.000 0.268 399 T C 1.809 176.444 174.700 -0.109 0.000 1.044 399 T CA 1.085 63.171 62.100 -0.024 0.000 1.139 399 T CB -0.346 68.533 68.868 0.019 0.000 0.867 399 T HN 0.218 nan 8.240 nan 0.000 0.454 400 E N 0.755 120.781 120.200 -0.290 0.000 2.107 400 E HA 0.061 4.414 4.350 0.004 0.000 0.191 400 E C 2.054 178.715 176.600 0.101 0.000 0.982 400 E CA 0.607 56.842 56.400 -0.275 0.000 0.809 400 E CB -0.262 29.332 29.700 -0.177 0.000 0.756 400 E HN 0.281 nan 8.360 nan 0.000 0.459 401 L N 1.106 122.325 121.223 -0.007 0.000 1.994 401 L HA -0.176 4.166 4.340 0.004 0.000 0.208 401 L C 2.051 178.900 176.870 -0.035 0.000 1.071 401 L CA 1.584 56.374 54.840 -0.083 0.000 0.745 401 L CB -0.234 41.731 42.059 -0.156 0.000 0.892 401 L HN 0.112 nan 8.230 nan 0.000 0.431 402 I N -1.751 118.827 120.570 0.013 0.000 2.127 402 I HA -0.366 3.806 4.170 0.004 0.000 0.241 402 I C 2.400 178.617 176.117 0.167 0.000 1.075 402 I CA 1.887 63.215 61.300 0.046 0.000 1.334 402 I CB -0.536 37.490 38.000 0.044 0.000 1.040 402 I HN 0.362 nan 8.210 nan 0.000 0.405 403 Y N 1.662 122.055 120.300 0.155 0.000 2.128 403 Y HA -0.227 4.325 4.550 0.004 0.000 0.284 403 Y C 2.411 178.530 175.900 0.365 0.000 1.154 403 Y CA 1.763 60.051 58.100 0.313 0.000 1.149 403 Y CB -0.854 37.805 38.460 0.332 0.000 0.976 403 Y HN 0.098 nan 8.280 nan 0.000 0.505 404 G N -0.127 108.898 108.800 0.375 0.000 2.446 404 G HA2 -0.303 3.660 3.960 0.004 0.000 0.217 404 G HA3 -0.303 3.660 3.960 0.004 0.000 0.217 404 G C 1.797 176.679 174.900 -0.031 0.000 1.168 404 G CA 1.172 46.378 45.100 0.177 0.000 0.771 404 G HN 0.634 nan 8.290 nan 0.000 0.551 405 A N 0.654 123.442 122.820 -0.052 0.000 1.898 405 A HA 0.037 4.360 4.320 0.004 0.000 0.216 405 A C 2.301 179.916 177.584 0.052 0.000 1.181 405 A CA 1.921 53.911 52.037 -0.078 0.000 0.620 405 A CB -0.356 18.603 19.000 -0.068 0.000 0.819 405 A HN 0.367 nan 8.150 nan 0.000 0.442 406 K N -1.233 119.241 120.400 0.124 0.000 2.063 406 K HA -0.208 4.114 4.320 0.004 0.000 0.208 406 K C 1.942 178.597 176.600 0.090 0.000 1.048 406 K CA 1.939 58.369 56.287 0.237 0.000 0.928 406 K CB -0.331 32.329 32.500 0.266 0.000 0.713 406 K HN 0.663 nan 8.250 nan 0.000 0.442 407 H N -0.298 118.701 119.070 -0.118 0.000 2.428 407 H HA 0.038 4.596 4.556 0.004 0.000 0.296 407 H C 1.892 177.093 175.328 -0.212 0.000 1.062 407 H CA 1.174 57.047 56.048 -0.291 0.000 1.350 407 H CB -0.039 29.453 29.762 -0.450 0.000 1.403 407 H HN 0.259 nan 8.280 nan 0.000 0.533 408 A N 0.415 123.151 122.820 -0.141 0.000 1.902 408 A HA -0.205 4.117 4.320 0.004 0.000 0.217 408 A C 2.024 179.597 177.584 -0.019 0.000 1.181 408 A CA 1.458 53.305 52.037 -0.316 0.000 0.623 408 A CB -0.931 17.500 19.000 -0.947 0.000 0.818 408 A HN 0.598 nan 8.150 nan 0.000 0.443 409 W N 0.876 122.149 121.300 -0.045 0.000 2.379 409 W HA -0.111 4.552 4.660 0.004 0.000 0.307 409 W C 2.350 178.829 176.519 -0.068 0.000 1.200 409 W CA 1.471 58.846 57.345 0.050 0.000 1.297 409 W CB -0.725 28.771 29.460 0.060 0.000 1.140 409 W HN 0.362 nan 8.180 nan 0.000 0.507 410 R N 0.259 120.657 120.500 -0.170 0.000 2.117 410 R HA -0.195 4.147 4.340 0.004 0.000 0.243 410 R C 1.514 177.631 176.300 -0.305 0.000 1.143 410 R CA 1.840 57.593 56.100 -0.578 0.000 0.968 410 R CB -0.503 29.029 30.300 -1.280 0.000 0.863 410 R HN 0.100 nan 8.270 nan 0.000 0.444 411 N N 0.065 118.661 118.700 -0.173 0.000 2.398 411 N HA 0.028 4.770 4.740 0.004 0.000 0.188 411 N C -0.458 175.031 175.510 -0.036 0.000 1.122 411 N CA 0.554 53.541 53.050 -0.105 0.000 0.866 411 N CB 0.619 39.057 38.487 -0.080 0.000 0.970 411 N HN 0.146 nan 8.380 nan 0.000 0.462 412 A N 1.098 123.948 122.820 0.051 0.000 2.545 412 A HA 0.176 4.498 4.320 0.004 0.000 0.297 412 A C 1.420 179.026 177.584 0.037 0.000 1.340 412 A CA -0.229 51.861 52.037 0.088 0.000 1.016 412 A CB -0.202 18.923 19.000 0.208 0.000 1.122 412 A HN 0.268 nan 8.150 nan 0.000 0.537 413 S N 2.718 118.399 115.700 -0.032 0.000 2.442 413 S HA -0.157 4.315 4.470 0.004 0.000 0.236 413 S C 1.453 176.028 174.600 -0.042 0.000 1.007 413 S CA 1.057 59.230 58.200 -0.045 0.000 0.965 413 S CB -0.217 62.920 63.200 -0.105 0.000 0.773 413 S HN 0.754 nan 8.310 nan 0.000 0.504 414 R N -0.279 120.167 120.500 -0.090 0.000 2.310 414 R HA 0.256 4.598 4.340 0.004 0.000 0.202 414 R C 0.165 176.480 176.300 0.025 0.000 0.933 414 R CA 0.053 56.107 56.100 -0.077 0.000 1.054 414 R CB -0.219 29.855 30.300 -0.377 0.000 0.985 414 R HN 0.427 nan 8.270 nan 0.000 0.489 415 C N 0.478 119.792 119.300 0.024 0.000 2.255 415 C HA 0.234 4.697 4.460 0.004 0.000 0.326 415 C C 1.859 176.830 174.990 -0.033 0.000 1.258 415 C CA -0.716 58.343 59.018 0.068 0.000 1.676 415 C CB 0.502 28.367 27.740 0.208 0.000 2.314 415 C HN 0.281 nan 8.230 nan 0.000 0.509 416 V N 5.943 125.788 119.914 -0.115 0.000 3.217 416 V HA 0.171 4.294 4.120 0.004 0.000 0.264 416 V C 1.841 177.969 176.094 0.057 0.000 1.135 416 V CA 2.238 64.372 62.300 -0.277 0.000 1.142 416 V CB -0.132 31.551 31.823 -0.234 0.000 0.754 416 V HN 1.072 nan 8.190 nan 0.000 0.484 417 G N -0.780 108.092 108.800 0.120 0.000 3.314 417 G HA2 0.030 3.992 3.960 0.004 0.000 0.238 417 G HA3 0.030 3.992 3.960 0.004 0.000 0.238 417 G C 1.283 176.237 174.900 0.089 0.000 1.184 417 G CA -0.316 44.867 45.100 0.139 0.000 0.806 417 G HN 0.434 nan 8.290 nan 0.000 0.536 418 R N -0.173 120.332 120.500 0.008 0.000 2.328 418 R HA 0.146 4.488 4.340 0.004 0.000 0.207 418 R C 2.019 177.829 176.300 -0.815 0.000 1.056 418 R CA 0.055 55.885 56.100 -0.450 0.000 1.016 418 R CB -0.176 29.974 30.300 -0.251 0.000 0.872 418 R HN 0.429 nan 8.270 nan 0.000 0.471 419 I N 1.004 121.206 120.570 -0.613 0.000 2.530 419 I HA -0.283 3.889 4.170 0.004 0.000 0.257 419 I C 1.334 177.253 176.117 -0.329 0.000 1.179 419 I CA 1.362 62.396 61.300 -0.443 0.000 1.440 419 I CB 0.171 38.125 38.000 -0.077 0.000 1.087 419 I HN 0.209 nan 8.210 nan 0.000 0.440 420 Q N 0.300 119.854 119.800 -0.411 0.000 2.360 420 Q HA -0.087 4.256 4.340 0.004 0.000 0.202 420 Q C 1.600 177.109 176.000 -0.819 0.000 0.915 420 Q CA 0.377 55.950 55.803 -0.384 0.000 0.943 420 Q CB -0.143 28.558 28.738 -0.061 0.000 1.064 420 Q HN 0.786 nan 8.270 nan 0.000 0.511 421 W N 1.112 121.658 121.300 -1.257 0.000 2.325 421 W HA -0.195 4.467 4.660 0.004 0.000 0.299 421 W C 1.318 177.517 176.519 -0.533 0.000 1.215 421 W CA 1.554 58.049 57.345 -1.417 0.000 1.244 421 W CB -1.212 27.588 29.460 -1.101 0.000 1.140 421 W HN 0.162 nan 8.180 nan 0.000 0.523 422 S N 0.743 115.526 115.700 -1.529 0.000 2.555 422 S HA -0.023 4.450 4.470 0.004 0.000 0.230 422 S C 1.372 175.672 174.600 -0.500 0.000 0.978 422 S CA 0.840 58.272 58.200 -1.280 0.000 0.934 422 S CB -0.367 61.924 63.200 -1.515 0.000 0.766 422 S HN 0.284 nan 8.310 nan 0.000 0.533 423 K N 0.445 120.670 120.400 -0.292 0.000 2.387 423 K HA 0.372 4.694 4.320 0.004 0.000 0.198 423 K C -0.116 176.526 176.600 0.070 0.000 1.022 423 K CA -0.339 55.904 56.287 -0.072 0.000 1.128 423 K CB 0.061 32.558 32.500 -0.004 0.000 0.853 423 K HN 0.278 nan 8.250 nan 0.000 0.523 424 L N 2.061 123.373 121.223 0.149 0.000 2.559 424 L HA -0.027 4.315 4.340 0.004 0.000 0.274 424 L C -0.128 176.729 176.870 -0.022 0.000 1.205 424 L CA 0.476 55.411 54.840 0.159 0.000 0.907 424 L CB 0.352 42.568 42.059 0.262 0.000 1.153 424 L HN 0.067 nan 8.230 nan 0.000 0.490 425 Q N 3.753 123.489 119.800 -0.105 0.000 2.294 425 Q HA 0.410 4.753 4.340 0.004 0.000 0.257 425 Q C -1.353 174.300 176.000 -0.578 0.000 0.955 425 Q CA -0.140 55.438 55.803 -0.376 0.000 0.936 425 Q CB 1.034 29.498 28.738 -0.457 0.000 1.188 425 Q HN 0.506 nan 8.270 nan 0.000 0.420 426 V N 6.079 125.652 119.914 -0.569 0.000 2.370 426 V HA 0.427 4.549 4.120 0.004 0.000 0.283 426 V C -0.730 174.995 176.094 -0.614 0.000 1.023 426 V CA -0.565 61.460 62.300 -0.459 0.000 0.857 426 V CB 0.520 32.202 31.823 -0.235 0.000 0.985 426 V HN 0.634 nan 8.190 nan 0.000 0.443 427 F N 2.662 122.481 119.950 -0.218 0.000 2.404 427 F HA 0.392 4.921 4.527 0.004 0.000 0.354 427 F C 0.432 176.076 175.800 -0.261 0.000 1.122 427 F CA -1.071 56.803 58.000 -0.210 0.000 1.080 427 F CB 1.131 40.018 39.000 -0.188 0.000 1.131 427 F HN 0.425 nan 8.300 nan 0.000 0.471 428 D N 3.150 123.527 120.400 -0.038 0.000 2.365 428 D HA 0.371 5.013 4.640 0.004 0.000 0.237 428 D C 0.111 176.249 176.300 -0.270 0.000 1.190 428 D CA 0.014 53.917 54.000 -0.162 0.000 0.867 428 D CB 1.203 41.947 40.800 -0.093 0.000 1.050 428 D HN 0.611 nan 8.370 nan 0.000 0.491 429 A N 4.590 127.062 122.820 -0.579 0.000 2.708 429 A HA 0.163 4.485 4.320 0.004 0.000 0.293 429 A C 1.576 178.862 177.584 -0.497 0.000 1.303 429 A CA -0.390 51.044 52.037 -1.005 0.000 0.949 429 A CB -0.044 17.832 19.000 -1.872 0.000 1.121 429 A HN 0.554 nan 8.150 nan 0.000 0.542 430 R N 0.460 120.801 120.500 -0.264 0.000 2.280 430 R HA -0.078 4.264 4.340 0.004 0.000 0.207 430 R C 0.698 176.947 176.300 -0.085 0.000 1.043 430 R CA 1.176 57.186 56.100 -0.150 0.000 1.006 430 R CB 0.012 30.272 30.300 -0.067 0.000 0.885 430 R HN 0.663 nan 8.270 nan 0.000 0.467 431 D N -0.651 119.734 120.400 -0.026 0.000 2.340 431 D HA -0.066 4.577 4.640 0.004 0.000 0.220 431 D C 0.312 176.689 176.300 0.129 0.000 1.039 431 D CA -0.210 53.828 54.000 0.062 0.000 0.866 431 D CB -0.449 40.413 40.800 0.102 0.000 0.913 431 D HN 0.007 nan 8.370 nan 0.000 0.523 432 C N 1.361 120.730 119.300 0.116 0.000 2.637 432 C HA 0.454 4.916 4.460 0.004 0.000 0.418 432 C C 1.847 177.025 174.990 0.315 0.000 1.319 432 C CA 0.699 59.887 59.018 0.284 0.000 1.949 432 C CB -0.074 27.892 27.740 0.377 0.000 2.639 432 C HN 0.561 nan 8.230 nan 0.000 0.594 433 T N 0.615 115.390 114.554 0.368 0.000 2.969 433 T HA 0.260 4.613 4.350 0.004 0.000 0.258 433 T C 0.387 175.275 174.700 0.314 0.000 0.962 433 T CA 0.626 62.962 62.100 0.393 0.000 0.903 433 T CB -0.119 68.894 68.868 0.241 0.000 1.177 433 T HN 0.883 nan 8.240 nan 0.000 0.511 434 T N -1.795 112.921 114.554 0.269 0.000 2.887 434 T HA 0.811 5.164 4.350 0.004 0.000 0.292 434 T C 1.394 176.180 174.700 0.142 0.000 1.087 434 T CA -0.235 61.965 62.100 0.167 0.000 1.009 434 T CB 1.481 70.461 68.868 0.187 0.000 1.203 434 T HN 0.073 nan 8.240 nan 0.000 0.518 435 A N -0.016 122.864 122.820 0.100 0.000 1.930 435 A HA -0.010 4.312 4.320 0.004 0.000 0.217 435 A C 1.983 179.510 177.584 -0.095 0.000 1.175 435 A CA 1.709 53.770 52.037 0.040 0.000 0.627 435 A CB -1.443 17.650 19.000 0.154 0.000 0.815 435 A HN 1.003 nan 8.150 nan 0.000 0.443 436 H N -0.624 118.477 119.070 0.051 0.000 2.353 436 H HA -0.032 4.527 4.556 0.004 0.000 0.300 436 H C 2.380 177.701 175.328 -0.012 0.000 1.090 436 H CA 1.669 57.687 56.048 -0.049 0.000 1.327 436 H CB -0.316 29.523 29.762 0.130 0.000 1.383 436 H HN 0.482 nan 8.280 nan 0.000 0.508 437 G N 0.054 108.973 108.800 0.200 0.000 2.440 437 G HA2 -0.281 3.681 3.960 0.004 0.000 0.218 437 G HA3 -0.281 3.681 3.960 0.004 0.000 0.218 437 G C 1.618 176.694 174.900 0.294 0.000 1.154 437 G CA 1.099 46.338 45.100 0.232 0.000 0.767 437 G HN 0.297 nan 8.290 nan 0.000 0.552 438 M N -0.580 119.133 119.600 0.188 0.000 2.117 438 M HA 0.049 4.531 4.480 0.004 0.000 0.262 438 M C 2.310 178.677 176.300 0.112 0.000 1.065 438 M CA 1.236 56.602 55.300 0.110 0.000 1.114 438 M CB -0.418 32.007 32.600 -0.292 0.000 1.361 438 M HN 0.300 nan 8.290 nan 0.000 0.408 439 F N 1.321 121.079 119.950 -0.319 0.000 2.095 439 F HA -0.315 4.215 4.527 0.004 0.000 0.298 439 F C 2.143 177.848 175.800 -0.158 0.000 1.104 439 F CA 2.036 59.785 58.000 -0.418 0.000 1.232 439 F CB -0.247 38.124 39.000 -1.049 0.000 0.987 439 F HN 0.169 nan 8.300 nan 0.000 0.475 440 N N -0.448 118.111 118.700 -0.237 0.000 2.043 440 N HA -0.271 4.472 4.740 0.004 0.000 0.193 440 N C 1.814 177.179 175.510 -0.241 0.000 1.037 440 N CA 2.123 54.990 53.050 -0.305 0.000 0.851 440 N CB -0.765 37.609 38.487 -0.187 0.000 1.027 440 N HN 0.476 nan 8.380 nan 0.000 0.422 441 Y N 0.314 120.577 120.300 -0.062 0.000 2.165 441 Y HA -0.129 4.424 4.550 0.004 0.000 0.286 441 Y C 2.154 178.016 175.900 -0.063 0.000 1.155 441 Y CA 1.209 59.285 58.100 -0.041 0.000 1.164 441 Y CB -0.108 38.424 38.460 0.119 0.000 0.978 441 Y HN 0.148 nan 8.280 nan 0.000 0.513 442 I N -1.675 118.978 120.570 0.138 0.000 2.286 442 I HA -0.323 3.849 4.170 0.004 0.000 0.245 442 I C 2.288 178.341 176.117 -0.107 0.000 1.104 442 I CA 0.717 62.036 61.300 0.031 0.000 1.397 442 I CB -0.456 37.568 38.000 0.040 0.000 1.072 442 I HN 0.307 nan 8.210 nan 0.000 0.417 443 C N 0.882 120.015 119.300 -0.279 0.000 2.413 443 C HA -0.155 4.308 4.460 0.004 0.000 0.276 443 C C 2.627 177.524 174.990 -0.155 0.000 1.236 443 C CA 0.939 59.787 59.018 -0.282 0.000 1.735 443 C CB -1.425 26.032 27.740 -0.472 0.000 2.031 443 C HN 0.553 nan 8.230 nan 0.000 0.474 444 N N -0.116 118.476 118.700 -0.179 0.000 2.120 444 N HA -0.146 4.597 4.740 0.004 0.000 0.188 444 N C 1.448 176.877 175.510 -0.136 0.000 1.024 444 N CA 1.516 54.455 53.050 -0.186 0.000 0.852 444 N CB -0.887 37.417 38.487 -0.305 0.000 1.003 444 N HN 0.776 nan 8.380 nan 0.000 0.424 445 H N 0.316 119.247 119.070 -0.230 0.000 2.293 445 H HA -0.034 4.524 4.556 0.004 0.000 0.300 445 H C 1.810 177.174 175.328 0.060 0.000 1.082 445 H CA 1.553 57.546 56.048 -0.093 0.000 1.308 445 H CB 0.091 29.843 29.762 -0.018 0.000 1.375 445 H HN -0.093 nan 8.280 nan 0.000 0.495 446 V N 1.058 121.107 119.914 0.225 0.000 2.332 446 V HA -0.277 3.845 4.120 0.004 0.000 0.248 446 V C 2.517 178.693 176.094 0.137 0.000 1.055 446 V CA 2.325 64.715 62.300 0.150 0.000 1.038 446 V CB -0.549 31.282 31.823 0.013 0.000 0.651 446 V HN 0.430 nan 8.190 nan 0.000 0.450 447 K N -1.064 119.388 120.400 0.087 0.000 2.062 447 K HA -0.207 4.115 4.320 0.004 0.000 0.205 447 K C 2.261 178.920 176.600 0.099 0.000 1.051 447 K CA 1.630 57.954 56.287 0.062 0.000 0.941 447 K CB -0.311 32.201 32.500 0.019 0.000 0.719 447 K HN 0.529 nan 8.250 nan 0.000 0.440 448 Y N 0.711 121.032 120.300 0.034 0.000 2.145 448 Y HA -0.204 4.348 4.550 0.004 0.000 0.286 448 Y C 1.966 177.938 175.900 0.120 0.000 1.145 448 Y CA 1.869 60.017 58.100 0.081 0.000 1.148 448 Y CB -0.332 38.205 38.460 0.128 0.000 0.981 448 Y HN 0.144 nan 8.280 nan 0.000 0.507 449 A N -0.867 122.125 122.820 0.287 0.000 1.930 449 A HA -0.123 4.199 4.320 0.004 0.000 0.217 449 A C 2.177 179.826 177.584 0.108 0.000 1.175 449 A CA 2.020 54.190 52.037 0.222 0.000 0.627 449 A CB -1.203 18.005 19.000 0.346 0.000 0.815 449 A HN 0.517 nan 8.150 nan 0.000 0.443 450 T N -0.186 114.427 114.554 0.097 0.000 2.737 450 T HA -0.104 4.249 4.350 0.004 0.000 0.265 450 T C 1.101 175.806 174.700 0.008 0.000 1.038 450 T CA 1.328 63.470 62.100 0.071 0.000 1.144 450 T CB -0.376 68.533 68.868 0.068 0.000 0.866 450 T HN 0.634 nan 8.240 nan 0.000 0.434 451 N N 1.127 119.802 118.700 -0.042 0.000 2.727 451 N HA -0.220 4.522 4.740 0.004 0.000 0.249 451 N C -0.399 175.081 175.510 -0.051 0.000 1.048 451 N CA 0.723 53.720 53.050 -0.088 0.000 0.714 451 N CB -1.592 36.802 38.487 -0.155 0.000 0.959 451 N HN 0.592 nan 8.380 nan 0.000 0.544 452 K N -2.365 118.019 120.400 -0.027 0.000 3.016 452 K HA -0.231 4.091 4.320 0.004 0.000 0.262 452 K C 1.066 177.649 176.600 -0.029 0.000 1.043 452 K CA 1.047 57.319 56.287 -0.024 0.000 0.761 452 K CB -1.750 30.733 32.500 -0.029 0.000 1.230 452 K HN 0.936 nan 8.250 nan 0.000 0.485 453 G N 0.440 109.230 108.800 -0.018 0.000 2.259 453 G HA2 -0.324 3.639 3.960 0.004 0.000 0.217 453 G HA3 -0.324 3.639 3.960 0.004 0.000 0.217 453 G C -0.121 174.762 174.900 -0.028 0.000 1.001 453 G CA 0.096 45.184 45.100 -0.019 0.000 0.627 453 G HN 0.487 nan 8.290 nan 0.000 0.501 454 N N 1.230 119.901 118.700 -0.050 0.000 2.868 454 N HA 0.428 5.171 4.740 0.004 0.000 0.252 454 N C 0.031 175.500 175.510 -0.068 0.000 1.130 454 N CA -0.652 52.349 53.050 -0.081 0.000 1.026 454 N CB -0.069 38.367 38.487 -0.085 0.000 1.335 454 N HN 0.127 nan 8.380 nan 0.000 0.516 455 L N 2.612 123.813 121.223 -0.036 0.000 2.456 455 L HA 0.176 4.518 4.340 0.004 0.000 0.272 455 L C 0.645 177.619 176.870 0.173 0.000 1.189 455 L CA 0.743 55.644 54.840 0.102 0.000 0.846 455 L CB 0.501 42.717 42.059 0.262 0.000 1.111 455 L HN 0.386 nan 8.230 nan 0.000 0.475 456 R N 1.076 121.701 120.500 0.208 0.000 2.561 456 R HA 0.463 4.805 4.340 0.004 0.000 0.297 456 R C -0.484 176.006 176.300 0.317 0.000 0.969 456 R CA -0.656 55.592 56.100 0.247 0.000 0.879 456 R CB 1.862 32.170 30.300 0.014 0.000 1.178 456 R HN 0.742 nan 8.270 nan 0.000 0.445 457 S N 1.551 117.449 115.700 0.329 0.000 2.564 457 S HA 0.674 5.147 4.470 0.004 0.000 0.278 457 S C -0.109 174.556 174.600 0.107 0.000 1.333 457 S CA -0.436 57.850 58.200 0.144 0.000 1.048 457 S CB 1.516 64.734 63.200 0.030 0.000 0.900 457 S HN 0.721 nan 8.310 nan 0.000 0.505 458 A N 2.661 125.488 122.820 0.011 0.000 2.604 458 A HA 0.781 5.103 4.320 0.004 0.000 0.295 458 A C -1.176 176.361 177.584 -0.078 0.000 1.067 458 A CA -0.830 51.135 52.037 -0.120 0.000 0.683 458 A CB 1.188 20.066 19.000 -0.203 0.000 1.281 458 A HN 1.218 nan 8.150 nan 0.000 0.407 459 I N 0.469 120.983 120.570 -0.095 0.000 2.686 459 I HA 0.686 4.858 4.170 0.004 0.000 0.295 459 I C -1.041 175.136 176.117 0.100 0.000 1.114 459 I CA -0.162 61.209 61.300 0.119 0.000 1.038 459 I CB 2.432 40.495 38.000 0.104 0.000 1.238 459 I HN 0.608 nan 8.210 nan 0.000 0.420 460 T N 7.702 122.380 114.554 0.207 0.000 2.792 460 T HA 0.583 4.936 4.350 0.004 0.000 0.280 460 T C -0.478 174.050 174.700 -0.287 0.000 0.990 460 T CA -0.236 61.852 62.100 -0.020 0.000 0.960 460 T CB 1.050 69.926 68.868 0.014 0.000 0.939 460 T HN 0.308 nan 8.240 nan 0.000 0.439 461 I N 3.944 124.242 120.570 -0.454 0.000 2.382 461 I HA 0.413 4.585 4.170 0.004 0.000 0.285 461 I C -0.611 175.200 176.117 -0.511 0.000 1.007 461 I CA -0.657 60.404 61.300 -0.397 0.000 1.142 461 I CB 0.792 38.550 38.000 -0.403 0.000 1.289 461 I HN 0.469 nan 8.210 nan 0.000 0.453 462 F N 6.642 126.525 119.950 -0.112 0.000 2.368 462 F HA 0.459 4.988 4.527 0.004 0.000 0.315 462 F C -1.865 173.797 175.800 -0.230 0.000 1.145 462 F CA -2.335 55.516 58.000 -0.249 0.000 1.095 462 F CB -0.065 38.831 39.000 -0.173 0.000 1.286 462 F HN 0.220 nan 8.300 nan 0.000 0.530 463 P HA -0.014 nan 4.420 nan 0.000 0.265 463 P C -0.959 176.251 177.300 -0.150 0.000 1.187 463 P CA -0.155 62.757 63.100 -0.314 0.000 0.766 463 P CB 0.226 31.560 31.700 -0.611 0.000 0.820 464 Q N 2.778 122.438 119.800 -0.233 0.000 2.443 464 Q HA 0.153 4.496 4.340 0.004 0.000 0.232 464 Q C 0.183 176.046 176.000 -0.228 0.000 1.026 464 Q CA -0.645 54.840 55.803 -0.529 0.000 0.924 464 Q CB 0.660 28.794 28.738 -1.005 0.000 1.256 464 Q HN 0.316 nan 8.270 nan 0.000 0.519 465 R N 0.309 120.682 120.500 -0.213 0.000 2.640 465 R HA -0.025 4.318 4.340 0.004 0.000 0.270 465 R C 0.234 176.488 176.300 -0.077 0.000 1.024 465 R CA 1.186 57.240 56.100 -0.077 0.000 1.085 465 R CB 0.484 30.736 30.300 -0.080 0.000 0.963 465 R HN 0.967 nan 8.270 nan 0.000 0.426 466 T N -0.712 113.843 114.554 0.001 0.000 3.518 466 T HA 0.011 4.364 4.350 0.004 0.000 0.211 466 T C 0.895 175.606 174.700 0.018 0.000 0.940 466 T CA 0.236 62.331 62.100 -0.008 0.000 1.307 466 T CB -0.270 68.591 68.868 -0.012 0.000 1.392 466 T HN 0.717 nan 8.240 nan 0.000 0.382 467 D N 0.939 121.381 120.400 0.069 0.000 2.349 467 D HA 0.290 4.932 4.640 0.004 0.000 0.214 467 D C 1.647 177.986 176.300 0.066 0.000 1.063 467 D CA 0.658 54.702 54.000 0.074 0.000 0.847 467 D CB -0.427 40.438 40.800 0.108 0.000 0.933 467 D HN 0.926 nan 8.370 nan 0.000 0.513 468 G N 0.878 109.717 108.800 0.065 0.000 2.179 468 G HA2 -0.370 3.593 3.960 0.004 0.000 0.260 468 G HA3 -0.370 3.593 3.960 0.004 0.000 0.260 468 G C 1.013 175.924 174.900 0.019 0.000 0.977 468 G CA 0.501 45.621 45.100 0.033 0.000 0.641 468 G HN 0.463 nan 8.290 nan 0.000 0.533 469 K N -0.656 119.771 120.400 0.045 0.000 2.358 469 K HA 0.246 4.568 4.320 0.004 0.000 0.197 469 K C 0.663 177.083 176.600 -0.300 0.000 1.025 469 K CA 0.316 56.540 56.287 -0.104 0.000 1.104 469 K CB 0.322 32.750 32.500 -0.119 0.000 0.855 469 K HN 0.540 nan 8.250 nan 0.000 0.531 470 H N 0.119 119.197 119.070 0.013 0.000 2.549 470 H HA 0.166 4.725 4.556 0.004 0.000 0.253 470 H C -1.082 174.270 175.328 0.040 0.000 1.170 470 H CA -0.728 55.330 56.048 0.016 0.000 0.943 470 H CB 0.307 30.096 29.762 0.043 0.000 1.849 470 H HN -0.016 nan 8.280 nan 0.000 0.603 471 D N 0.444 120.900 120.400 0.095 0.000 2.414 471 D HA 0.010 4.652 4.640 0.004 0.000 0.242 471 D C -0.030 176.321 176.300 0.085 0.000 1.129 471 D CA 0.309 54.389 54.000 0.133 0.000 0.885 471 D CB 0.517 41.358 40.800 0.069 0.000 1.198 471 D HN 0.106 nan 8.370 nan 0.000 0.437 472 F N 2.353 122.327 119.950 0.039 0.000 2.410 472 F HA 0.327 4.857 4.527 0.004 0.000 0.348 472 F C 1.044 176.853 175.800 0.015 0.000 1.106 472 F CA -0.092 57.913 58.000 0.009 0.000 1.163 472 F CB 0.637 39.646 39.000 0.015 0.000 1.129 472 F HN -0.144 nan 8.300 nan 0.000 0.516 473 R N 2.029 122.604 120.500 0.125 0.000 2.651 473 R HA 0.518 4.860 4.340 0.004 0.000 0.278 473 R C -1.621 174.783 176.300 0.174 0.000 1.010 473 R CA -0.980 55.200 56.100 0.133 0.000 0.896 473 R CB 1.990 32.351 30.300 0.101 0.000 1.211 473 R HN 0.341 nan 8.270 nan 0.000 0.456 474 V N 3.085 123.079 119.914 0.134 0.000 2.364 474 V HA 0.145 4.267 4.120 0.004 0.000 0.272 474 V C 0.373 176.609 176.094 0.237 0.000 1.036 474 V CA -0.394 61.995 62.300 0.149 0.000 0.880 474 V CB 1.134 32.990 31.823 0.055 0.000 0.991 474 V HN 0.733 nan 8.190 nan 0.000 0.460 475 W N 2.243 123.563 121.300 0.033 0.000 2.467 475 W HA 0.040 4.703 4.660 0.004 0.000 0.275 475 W C 1.049 177.572 176.519 0.007 0.000 1.239 475 W CA -0.434 57.006 57.345 0.158 0.000 1.266 475 W CB -0.699 28.990 29.460 0.381 0.000 1.112 475 W HN 0.523 nan 8.180 nan 0.000 0.576 476 N N -0.007 118.680 118.700 -0.020 0.000 2.454 476 N HA -0.025 4.718 4.740 0.004 0.000 0.254 476 N C 1.110 176.420 175.510 -0.333 0.000 1.228 476 N CA 0.664 53.377 53.050 -0.560 0.000 0.900 476 N CB 0.625 38.892 38.487 -0.366 0.000 1.089 476 N HN -0.244 nan 8.380 nan 0.000 0.449 477 S N 0.653 116.131 115.700 -0.370 0.000 2.387 477 S HA -0.066 4.406 4.470 0.004 0.000 0.226 477 S C 0.328 174.809 174.600 -0.199 0.000 1.026 477 S CA 1.084 59.167 58.200 -0.195 0.000 0.972 477 S CB 0.006 63.148 63.200 -0.096 0.000 0.814 477 S HN 0.591 nan 8.310 nan 0.000 0.477 478 Q N -0.817 118.847 119.800 -0.226 0.000 2.423 478 Q HA 0.450 4.792 4.340 0.004 0.000 0.278 478 Q C 0.410 176.254 176.000 -0.261 0.000 1.097 478 Q CA -0.441 55.226 55.803 -0.226 0.000 0.809 478 Q CB 1.768 30.415 28.738 -0.151 0.000 1.391 478 Q HN 0.081 nan 8.270 nan 0.000 0.428 479 L N 0.547 121.615 121.223 -0.259 0.000 2.042 479 L HA -0.034 4.308 4.340 0.004 0.000 0.210 479 L C 0.591 177.296 176.870 -0.275 0.000 1.076 479 L CA 1.354 56.055 54.840 -0.232 0.000 0.749 479 L CB -0.105 41.815 42.059 -0.232 0.000 0.893 479 L HN 0.489 nan 8.230 nan 0.000 0.432 480 I N -0.252 120.070 120.570 -0.413 0.000 2.389 480 I HA 0.383 4.555 4.170 0.004 0.000 0.288 480 I C -0.205 175.315 176.117 -0.995 0.000 0.999 480 I CA -0.355 60.549 61.300 -0.659 0.000 1.129 480 I CB 1.673 39.226 38.000 -0.744 0.000 1.288 480 I HN 0.100 nan 8.210 nan 0.000 0.444 481 R N 4.190 124.237 120.500 -0.755 0.000 2.692 481 R HA 0.472 4.814 4.340 0.004 0.000 0.269 481 R C -1.809 174.264 176.300 -0.378 0.000 1.030 481 R CA -0.923 54.842 56.100 -0.560 0.000 0.882 481 R CB 2.630 32.805 30.300 -0.209 0.000 1.250 481 R HN 0.411 nan 8.270 nan 0.000 0.465 482 Y N 0.325 120.660 120.300 0.057 0.000 2.334 482 Y HA 0.491 5.043 4.550 0.004 0.000 0.328 482 Y C 0.791 176.747 175.900 0.094 0.000 1.130 482 Y CA -0.765 57.413 58.100 0.131 0.000 1.163 482 Y CB 1.685 40.313 38.460 0.279 0.000 1.207 482 Y HN 0.622 nan 8.280 nan 0.000 0.471 483 A N 1.733 124.696 122.820 0.238 0.000 2.466 483 A HA 0.538 4.861 4.320 0.004 0.000 0.238 483 A C 0.456 177.917 177.584 -0.205 0.000 1.074 483 A CA 0.359 52.374 52.037 -0.037 0.000 0.774 483 A CB -0.238 18.736 19.000 -0.043 0.000 1.015 483 A HN 0.893 nan 8.150 nan 0.000 0.498 484 G N -0.278 108.292 108.800 -0.383 0.000 2.566 484 G HA2 0.585 4.547 3.960 0.004 0.000 0.311 484 G HA3 0.585 4.547 3.960 0.004 0.000 0.311 484 G C -1.420 173.238 174.900 -0.403 0.000 1.322 484 G CA -0.317 44.611 45.100 -0.287 0.000 0.969 484 G HN 0.554 nan 8.290 nan 0.000 0.490 485 Y N 0.846 121.164 120.300 0.030 0.000 2.338 485 Y HA 0.460 5.012 4.550 0.004 0.000 0.333 485 Y C 0.293 176.194 175.900 0.002 0.000 0.968 485 Y CA -1.115 56.999 58.100 0.023 0.000 1.123 485 Y CB 2.627 41.098 38.460 0.019 0.000 1.165 485 Y HN 0.447 nan 8.280 nan 0.000 0.452 486 K N 3.575 124.056 120.400 0.135 0.000 2.312 486 K HA 0.222 4.544 4.320 0.004 0.000 0.287 486 K C -0.424 176.217 176.600 0.068 0.000 1.062 486 K CA -0.241 56.091 56.287 0.075 0.000 0.934 486 K CB 0.545 33.073 32.500 0.047 0.000 1.027 486 K HN 0.519 nan 8.250 nan 0.000 0.478 487 Q N 4.589 124.417 119.800 0.047 0.000 2.260 487 Q HA 0.189 4.532 4.340 0.004 0.000 0.238 487 Q C -1.724 174.284 176.000 0.014 0.000 0.948 487 Q CA -1.954 53.863 55.803 0.025 0.000 0.895 487 Q CB 0.560 29.306 28.738 0.013 0.000 1.218 487 Q HN 0.469 nan 8.270 nan 0.000 0.470 488 P HA -0.158 nan 4.420 nan 0.000 0.219 488 P C 0.424 177.725 177.300 0.001 0.000 1.146 488 P CA 1.308 64.408 63.100 0.001 0.000 0.808 488 P CB 0.155 31.851 31.700 -0.006 0.000 0.779 489 D N -1.881 118.519 120.400 0.000 0.000 2.336 489 D HA 0.083 4.726 4.640 0.004 0.000 0.229 489 D C 1.445 177.747 176.300 0.004 0.000 1.061 489 D CA 0.575 54.575 54.000 0.000 0.000 0.875 489 D CB -0.888 39.911 40.800 -0.003 0.000 0.904 489 D HN 0.218 nan 8.370 nan 0.000 0.525 490 G N -0.028 108.777 108.800 0.008 0.000 2.217 490 G HA2 -0.297 3.665 3.960 0.004 0.000 0.246 490 G HA3 -0.297 3.665 3.960 0.004 0.000 0.246 490 G C 0.483 175.390 174.900 0.012 0.000 0.990 490 G CA 0.449 45.555 45.100 0.011 0.000 0.627 490 G HN 0.866 nan 8.290 nan 0.000 0.522 491 S N -0.246 115.460 115.700 0.010 0.000 2.624 491 S HA 0.688 5.160 4.470 0.004 0.000 0.263 491 S C 0.061 174.671 174.600 0.015 0.000 1.287 491 S CA 0.717 58.922 58.200 0.010 0.000 0.990 491 S CB 1.822 65.025 63.200 0.006 0.000 0.950 491 S HN 0.668 nan 8.310 nan 0.000 0.561 492 T N 2.059 116.618 114.554 0.008 0.000 2.807 492 T HA 0.511 4.863 4.350 0.004 0.000 0.279 492 T C -0.856 173.848 174.700 0.008 0.000 0.993 492 T CA -0.548 61.558 62.100 0.011 0.000 0.970 492 T CB 1.138 69.995 68.868 -0.018 0.000 0.950 492 T HN 0.581 nan 8.240 nan 0.000 0.441 493 L N 3.549 124.811 121.223 0.065 0.000 2.289 493 L HA 0.724 5.066 4.340 0.004 0.000 0.285 493 L C 0.780 177.700 176.870 0.084 0.000 1.049 493 L CA 1.115 56.006 54.840 0.085 0.000 0.804 493 L CB -0.080 42.067 42.059 0.147 0.000 1.195 493 L HN 0.995 nan 8.230 nan 0.000 0.428 494 G N 4.199 112.975 108.800 -0.041 0.000 2.525 494 G HA2 -0.252 3.710 3.960 0.004 0.000 0.248 494 G HA3 -0.252 3.710 3.960 0.004 0.000 0.248 494 G C -0.594 174.039 174.900 -0.444 0.000 1.238 494 G CA 0.080 45.101 45.100 -0.131 0.000 0.926 494 G HN 0.851 nan 8.290 nan 0.000 0.574 495 D N 1.603 121.848 120.400 -0.257 0.000 2.347 495 D HA 0.530 5.173 4.640 0.004 0.000 0.235 495 D C -0.938 175.289 176.300 -0.121 0.000 1.149 495 D CA -1.942 51.889 54.000 -0.281 0.000 0.850 495 D CB 1.329 42.270 40.800 0.236 0.000 1.061 495 D HN 0.003 nan 8.370 nan 0.000 0.487 496 P HA -0.051 nan 4.420 nan 0.000 0.222 496 P C 0.925 178.241 177.300 0.026 0.000 1.147 496 P CA 0.707 63.780 63.100 -0.045 0.000 0.790 496 P CB 0.237 31.912 31.700 -0.042 0.000 0.780 497 A N -0.168 122.693 122.820 0.069 0.000 2.070 497 A HA -0.148 4.174 4.320 0.004 0.000 0.220 497 A C 1.628 179.285 177.584 0.121 0.000 1.159 497 A CA 1.467 53.573 52.037 0.115 0.000 0.656 497 A CB -0.880 18.220 19.000 0.166 0.000 0.800 497 A HN 0.165 nan 8.150 nan 0.000 0.453 498 N N -0.611 118.150 118.700 0.102 0.000 2.234 498 N HA 0.158 4.900 4.740 0.004 0.000 0.227 498 N C 1.047 176.594 175.510 0.062 0.000 1.151 498 N CA 0.190 53.308 53.050 0.114 0.000 0.865 498 N CB 0.710 39.273 38.487 0.128 0.000 1.066 498 N HN 0.195 nan 8.380 nan 0.000 0.515 499 V N 1.041 120.971 119.914 0.026 0.000 2.255 499 V HA -0.269 3.853 4.120 0.004 0.000 0.247 499 V C 2.622 178.702 176.094 -0.023 0.000 1.051 499 V CA 1.841 64.132 62.300 -0.014 0.000 1.018 499 V CB -0.386 31.438 31.823 0.003 0.000 0.641 499 V HN 0.368 nan 8.190 nan 0.000 0.445 500 Q N -0.841 118.958 119.800 -0.002 0.000 2.050 500 Q HA -0.255 4.087 4.340 0.004 0.000 0.202 500 Q C 2.177 178.041 176.000 -0.227 0.000 0.980 500 Q CA 2.327 58.077 55.803 -0.087 0.000 0.840 500 Q CB -0.239 28.482 28.738 -0.028 0.000 0.898 500 Q HN 0.632 nan 8.270 nan 0.000 0.424 501 F N 0.856 120.618 119.950 -0.313 0.000 2.186 501 F HA -0.155 4.374 4.527 0.004 0.000 0.299 501 F C 2.073 177.743 175.800 -0.217 0.000 1.090 501 F CA 1.857 59.639 58.000 -0.364 0.000 1.307 501 F CB -0.494 38.397 39.000 -0.183 0.000 1.019 501 F HN 0.021 nan 8.300 nan 0.000 0.489 502 T N 0.204 114.655 114.554 -0.171 0.000 2.652 502 T HA -0.254 4.098 4.350 0.004 0.000 0.267 502 T C 1.725 176.334 174.700 -0.152 0.000 1.039 502 T CA 1.981 63.967 62.100 -0.191 0.000 1.153 502 T CB -0.432 68.344 68.868 -0.154 0.000 0.863 502 T HN 0.374 nan 8.240 nan 0.000 0.428 503 E N 0.405 120.526 120.200 -0.131 0.000 2.097 503 E HA -0.115 4.237 4.350 0.004 0.000 0.196 503 E C 2.164 178.666 176.600 -0.162 0.000 1.000 503 E CA 1.085 57.426 56.400 -0.098 0.000 0.804 503 E CB -0.341 29.305 29.700 -0.090 0.000 0.740 503 E HN 0.494 nan 8.360 nan 0.000 0.454 504 I N 0.430 120.825 120.570 -0.293 0.000 2.163 504 I HA -0.356 3.816 4.170 0.004 0.000 0.243 504 I C 2.458 178.405 176.117 -0.282 0.000 1.085 504 I CA 0.778 61.906 61.300 -0.288 0.000 1.347 504 I CB -0.350 37.437 38.000 -0.355 0.000 1.044 504 I HN 0.280 nan 8.210 nan 0.000 0.408 505 C N 0.791 119.824 119.300 -0.444 0.000 2.401 505 C HA -0.183 4.279 4.460 0.004 0.000 0.276 505 C C 2.753 177.737 174.990 -0.010 0.000 1.233 505 C CA 0.808 59.623 59.018 -0.339 0.000 1.753 505 C CB -0.912 26.498 27.740 -0.550 0.000 2.029 505 C HN 0.437 nan 8.230 nan 0.000 0.478 506 I N -0.100 120.514 120.570 0.073 0.000 2.202 506 I HA -0.245 3.927 4.170 0.004 0.000 0.242 506 I C 2.804 178.923 176.117 0.003 0.000 1.091 506 I CA 1.456 62.823 61.300 0.112 0.000 1.368 506 I CB -0.666 37.399 38.000 0.109 0.000 1.058 506 I HN 0.439 nan 8.210 nan 0.000 0.410 507 Q N 0.429 120.199 119.800 -0.051 0.000 2.170 507 Q HA -0.234 4.108 4.340 0.004 0.000 0.203 507 Q C 1.963 177.905 176.000 -0.096 0.000 0.976 507 Q CA 1.216 56.969 55.803 -0.084 0.000 0.858 507 Q CB 0.144 28.814 28.738 -0.113 0.000 0.907 507 Q HN 0.473 nan 8.270 nan 0.000 0.433 508 Q N -1.542 118.201 119.800 -0.095 0.000 2.472 508 Q HA 0.038 4.381 4.340 0.004 0.000 0.208 508 Q C 1.079 177.034 176.000 -0.073 0.000 0.958 508 Q CA 1.051 56.794 55.803 -0.101 0.000 0.932 508 Q CB 0.932 29.589 28.738 -0.135 0.000 1.007 508 Q HN 0.576 nan 8.270 nan 0.000 0.508 509 G N -0.476 108.306 108.800 -0.030 0.000 2.205 509 G HA2 -0.195 3.767 3.960 0.004 0.000 0.180 509 G HA3 -0.195 3.767 3.960 0.004 0.000 0.180 509 G C -0.532 174.395 174.900 0.044 0.000 1.004 509 G CA -0.323 44.766 45.100 -0.019 0.000 0.670 509 G HN 0.256 nan 8.290 nan 0.000 0.496 510 W N 3.840 125.068 121.300 -0.121 0.000 2.264 510 W HA 0.549 5.212 4.660 0.004 0.000 0.331 510 W C 0.214 176.700 176.519 -0.055 0.000 1.364 510 W CA -0.459 56.830 57.345 -0.093 0.000 1.253 510 W CB 0.680 30.081 29.460 -0.098 0.000 1.215 510 W HN -0.050 nan 8.180 nan 0.000 0.561 511 K N 6.730 126.835 120.400 -0.491 0.000 2.250 511 K HA 0.412 4.734 4.320 0.004 0.000 0.280 511 K C -0.082 175.893 176.600 -1.041 0.000 1.098 511 K CA -0.278 55.679 56.287 -0.551 0.000 0.916 511 K CB 0.289 32.599 32.500 -0.317 0.000 1.209 511 K HN 0.485 nan 8.250 nan 0.000 0.461 512 A N 4.724 126.949 122.820 -0.992 0.000 2.409 512 A HA 0.320 4.642 4.320 0.004 0.000 0.267 512 A C -1.332 175.908 177.584 -0.575 0.000 1.127 512 A CA -1.047 50.313 52.037 -1.129 0.000 0.795 512 A CB 0.224 18.928 19.000 -0.494 0.000 1.061 512 A HN 0.359 nan 8.150 nan 0.000 0.502 513 P HA -0.064 nan 4.420 nan 0.000 0.223 513 P C -0.113 177.052 177.300 -0.224 0.000 1.151 513 P CA 0.311 63.292 63.100 -0.198 0.000 0.787 513 P CB 0.022 31.702 31.700 -0.032 0.000 0.788 514 R N -1.256 119.032 120.500 -0.353 0.000 3.267 514 R HA -0.098 4.245 4.340 0.004 0.000 0.254 514 R C 0.624 176.752 176.300 -0.286 0.000 0.993 514 R CA 0.284 55.927 56.100 -0.761 0.000 0.670 514 R CB -2.554 27.285 30.300 -0.769 0.000 1.125 514 R HN 0.355 nan 8.270 nan 0.000 0.434 515 G N -0.531 108.275 108.800 0.010 0.000 3.016 515 G HA2 0.436 4.399 3.960 0.004 0.000 0.270 515 G HA3 0.436 4.399 3.960 0.004 0.000 0.270 515 G C 0.223 175.207 174.900 0.139 0.000 1.352 515 G CA -0.615 44.526 45.100 0.069 0.000 1.060 515 G HN 0.201 nan 8.290 nan 0.000 0.538 516 R N -1.610 118.908 120.500 0.031 0.000 2.153 516 R HA 0.187 4.530 4.340 0.004 0.000 0.218 516 R C -0.014 175.974 176.300 -0.520 0.000 1.072 516 R CA 0.855 56.835 56.100 -0.200 0.000 0.990 516 R CB -0.106 30.014 30.300 -0.300 0.000 0.889 516 R HN 0.338 nan 8.270 nan 0.000 0.452 517 F N 0.964 120.922 119.950 0.014 0.000 2.564 517 F HA 0.281 4.811 4.527 0.004 0.000 0.329 517 F C -1.072 174.757 175.800 0.048 0.000 1.458 517 F CA -1.122 56.663 58.000 -0.358 0.000 1.117 517 F CB 0.934 39.531 39.000 -0.672 0.000 1.383 517 F HN -0.205 nan 8.300 nan 0.000 0.571 518 D N 1.710 122.362 120.400 0.420 0.000 2.313 518 D HA 0.194 4.837 4.640 0.004 0.000 0.239 518 D C 0.173 176.807 176.300 0.557 0.000 1.142 518 D CA 0.012 54.313 54.000 0.501 0.000 0.847 518 D CB 2.248 43.393 40.800 0.574 0.000 1.082 518 D HN -0.038 nan 8.370 nan 0.000 0.480 519 V N 3.768 123.957 119.914 0.458 0.000 2.493 519 V HA -0.045 4.077 4.120 0.004 0.000 0.292 519 V C 1.061 177.220 176.094 0.109 0.000 1.016 519 V CA -0.184 62.245 62.300 0.216 0.000 1.097 519 V CB 0.060 31.958 31.823 0.124 0.000 0.947 519 V HN 0.363 nan 8.190 nan 0.000 0.479 520 L N 8.636 129.820 121.223 -0.064 0.000 2.461 520 L HA 0.243 4.586 4.340 0.004 0.000 0.272 520 L C -1.588 175.103 176.870 -0.297 0.000 1.197 520 L CA -1.198 53.458 54.840 -0.306 0.000 0.836 520 L CB 0.507 42.495 42.059 -0.118 0.000 1.105 520 L HN 0.493 nan 8.230 nan 0.000 0.477 521 P HA 0.135 nan 4.420 nan 0.000 0.274 521 P C -0.874 176.357 177.300 -0.114 0.000 1.237 521 P CA -0.426 62.478 63.100 -0.328 0.000 0.793 521 P CB 0.792 32.144 31.700 -0.580 0.000 0.977 522 L N 1.533 122.768 121.223 0.020 0.000 2.371 522 L HA 0.255 4.597 4.340 0.004 0.000 0.272 522 L C 0.504 177.439 176.870 0.108 0.000 1.124 522 L CA -0.642 54.269 54.840 0.118 0.000 0.816 522 L CB 0.308 42.489 42.059 0.204 0.000 1.129 522 L HN 0.257 nan 8.230 nan 0.000 0.448 523 L N 5.262 126.580 121.223 0.158 0.000 2.316 523 L HA 0.538 4.880 4.340 0.004 0.000 0.280 523 L C -0.911 175.946 176.870 -0.022 0.000 1.006 523 L CA -0.027 54.822 54.840 0.014 0.000 0.836 523 L CB 1.071 43.163 42.059 0.056 0.000 1.221 523 L HN 0.375 nan 8.230 nan 0.000 0.418 524 L N 4.598 125.778 121.223 -0.071 0.000 2.362 524 L HA 0.573 4.915 4.340 0.004 0.000 0.275 524 L C -0.504 176.263 176.870 -0.172 0.000 0.998 524 L CA -0.542 54.271 54.840 -0.045 0.000 0.820 524 L CB 2.018 44.105 42.059 0.046 0.000 1.270 524 L HN 0.581 nan 8.230 nan 0.000 0.415 525 Q N 2.851 122.554 119.800 -0.163 0.000 2.333 525 Q HA 0.745 5.087 4.340 0.004 0.000 0.265 525 Q C -1.334 174.485 176.000 -0.302 0.000 0.989 525 Q CA -0.593 55.080 55.803 -0.217 0.000 0.842 525 Q CB 2.138 30.851 28.738 -0.042 0.000 1.262 525 Q HN 0.766 nan 8.270 nan 0.000 0.451 526 A N 4.292 126.855 122.820 -0.429 0.000 2.318 526 A HA 0.372 4.695 4.320 0.004 0.000 0.324 526 A C 0.139 177.187 177.584 -0.894 0.000 1.170 526 A CA -0.371 51.110 52.037 -0.927 0.000 0.810 526 A CB 0.681 19.389 19.000 -0.487 0.000 1.198 526 A HN 1.123 nan 8.150 nan 0.000 0.484 527 N N 1.161 118.996 118.700 -1.441 0.000 2.725 527 N HA -0.248 4.494 4.740 0.004 0.000 0.249 527 N C 1.000 176.413 175.510 -0.162 0.000 1.103 527 N CA 1.396 54.159 53.050 -0.478 0.000 0.707 527 N CB -0.705 37.672 38.487 -0.183 0.000 1.043 527 N HN 2.251 nan 8.380 nan 0.000 0.553 528 G N -1.171 107.512 108.800 -0.196 0.000 2.184 528 G HA2 -0.329 3.633 3.960 0.004 0.000 0.264 528 G HA3 -0.329 3.633 3.960 0.004 0.000 0.264 528 G C 0.191 175.066 174.900 -0.041 0.000 0.975 528 G CA 0.534 45.570 45.100 -0.107 0.000 0.642 528 G HN 0.589 nan 8.290 nan 0.000 0.536 529 N N 1.337 119.979 118.700 -0.096 0.000 2.371 529 N HA 0.272 5.014 4.740 0.004 0.000 0.243 529 N C 0.031 175.483 175.510 -0.097 0.000 1.287 529 N CA -0.137 52.878 53.050 -0.058 0.000 0.911 529 N CB 0.284 38.723 38.487 -0.079 0.000 1.142 529 N HN 0.196 nan 8.380 nan 0.000 0.451 530 D N 1.245 121.604 120.400 -0.068 0.000 2.472 530 D HA 0.095 4.738 4.640 0.004 0.000 0.237 530 D C -1.827 174.246 176.300 -0.377 0.000 1.141 530 D CA -0.416 53.438 54.000 -0.242 0.000 0.875 530 D CB 0.105 40.935 40.800 0.051 0.000 1.192 530 D HN 0.291 nan 8.370 nan 0.000 0.450 531 P HA 0.168 nan 4.420 nan 0.000 0.274 531 P C -0.696 176.356 177.300 -0.412 0.000 1.237 531 P CA -0.280 62.422 63.100 -0.662 0.000 0.793 531 P CB 1.134 32.018 31.700 -1.359 0.000 0.977 532 E N 0.513 120.523 120.200 -0.317 0.000 2.256 532 E HA 0.460 4.812 4.350 0.004 0.000 0.267 532 E C -0.609 175.667 176.600 -0.540 0.000 0.892 532 E CA -0.987 55.180 56.400 -0.388 0.000 0.775 532 E CB 1.708 31.180 29.700 -0.381 0.000 1.207 532 E HN 0.345 nan 8.360 nan 0.000 0.420 533 L N 2.728 123.543 121.223 -0.681 0.000 2.326 533 L HA 0.432 4.775 4.340 0.004 0.000 0.278 533 L C -0.943 175.282 176.870 -1.075 0.000 1.092 533 L CA -0.116 54.359 54.840 -0.608 0.000 0.810 533 L CB 0.197 42.033 42.059 -0.371 0.000 1.153 533 L HN 0.431 nan 8.230 nan 0.000 0.439 534 F N 0.923 120.663 119.950 -0.351 0.000 2.578 534 F HA 0.350 4.880 4.527 0.004 0.000 0.311 534 F C -0.046 175.566 175.800 -0.313 0.000 1.094 534 F CA -0.694 56.970 58.000 -0.560 0.000 0.923 534 F CB 1.746 40.040 39.000 -1.177 0.000 1.230 534 F HN 0.346 nan 8.300 nan 0.000 0.450 535 Q N 3.305 123.077 119.800 -0.048 0.000 2.303 535 Q HA 0.498 4.841 4.340 0.004 0.000 0.257 535 Q C -0.650 175.522 176.000 0.287 0.000 0.941 535 Q CA -0.574 55.297 55.803 0.112 0.000 0.931 535 Q CB 1.027 29.849 28.738 0.140 0.000 1.215 535 Q HN 0.687 nan 8.270 nan 0.000 0.437 536 I N 6.920 127.670 120.570 0.299 0.000 2.668 536 I HA 0.030 4.203 4.170 0.004 0.000 0.285 536 I C -1.909 174.335 176.117 0.212 0.000 1.168 536 I CA -1.644 59.833 61.300 0.296 0.000 1.424 536 I CB 0.344 38.426 38.000 0.137 0.000 1.377 536 I HN 0.485 nan 8.210 nan 0.000 0.560 537 P HA 0.018 nan 4.420 nan 0.000 0.261 537 P C -2.061 175.299 177.300 0.100 0.000 1.183 537 P CA -0.877 62.306 63.100 0.139 0.000 0.761 537 P CB 0.038 31.797 31.700 0.099 0.000 0.785 538 P HA -0.192 nan 4.420 nan 0.000 0.218 538 P C 1.327 178.669 177.300 0.069 0.000 1.148 538 P CA 1.302 64.457 63.100 0.091 0.000 0.822 538 P CB -0.188 31.570 31.700 0.096 0.000 0.784 539 E N -0.403 119.832 120.200 0.059 0.000 2.338 539 E HA -0.121 4.231 4.350 0.004 0.000 0.197 539 E C 1.291 177.912 176.600 0.034 0.000 1.007 539 E CA 0.962 57.387 56.400 0.043 0.000 0.849 539 E CB -0.856 28.866 29.700 0.037 0.000 0.774 539 E HN 0.219 nan 8.360 nan 0.000 0.506 540 L N 0.978 122.222 121.223 0.036 0.000 2.509 540 L HA 0.090 4.432 4.340 0.004 0.000 0.222 540 L C 0.548 177.436 176.870 0.030 0.000 1.123 540 L CA 0.350 55.205 54.840 0.025 0.000 0.856 540 L CB 0.514 42.580 42.059 0.010 0.000 0.985 540 L HN -0.109 nan 8.230 nan 0.000 0.456 541 V N 1.585 121.522 119.914 0.039 0.000 2.320 541 V HA 0.194 4.316 4.120 0.004 0.000 0.265 541 V C -0.023 176.105 176.094 0.057 0.000 1.048 541 V CA -0.736 61.589 62.300 0.041 0.000 0.865 541 V CB 1.059 32.907 31.823 0.041 0.000 1.043 541 V HN -0.013 nan 8.190 nan 0.000 0.474 542 L N 5.766 127.026 121.223 0.061 0.000 2.319 542 L HA 0.490 4.832 4.340 0.004 0.000 0.280 542 L C 0.098 177.008 176.870 0.067 0.000 1.099 542 L CA 0.733 55.602 54.840 0.047 0.000 0.828 542 L CB 0.542 42.622 42.059 0.034 0.000 1.150 542 L HN 0.661 nan 8.230 nan 0.000 0.442 543 E N 3.330 123.549 120.200 0.032 0.000 2.343 543 E HA 0.586 4.939 4.350 0.004 0.000 0.270 543 E C -1.529 175.028 176.600 -0.071 0.000 0.895 543 E CA -0.964 55.459 56.400 0.038 0.000 0.767 543 E CB 2.566 32.322 29.700 0.093 0.000 1.248 543 E HN 0.370 nan 8.360 nan 0.000 0.440 544 V N 3.095 122.942 119.914 -0.112 0.000 2.407 544 V HA 0.308 4.430 4.120 0.004 0.000 0.291 544 V C -2.421 173.649 176.094 -0.039 0.000 1.018 544 V CA -2.121 60.062 62.300 -0.194 0.000 0.842 544 V CB 1.314 32.784 31.823 -0.589 0.000 0.996 544 V HN 0.534 nan 8.190 nan 0.000 0.426 545 P HA 0.235 nan 4.420 nan 0.000 0.271 545 P C -0.665 176.685 177.300 0.083 0.000 1.216 545 P CA -0.105 63.006 63.100 0.018 0.000 0.771 545 P CB 0.464 32.172 31.700 0.014 0.000 0.864 546 I N 4.594 125.258 120.570 0.158 0.000 2.315 546 I HA 0.331 4.504 4.170 0.004 0.000 0.291 546 I C 1.070 177.374 176.117 0.311 0.000 1.006 546 I CA -0.339 61.117 61.300 0.261 0.000 1.265 546 I CB 0.323 38.565 38.000 0.404 0.000 1.387 546 I HN 0.448 nan 8.210 nan 0.000 0.475 547 R N 5.377 126.016 120.500 0.232 0.000 2.888 547 R HA 0.543 4.886 4.340 0.004 0.000 0.264 547 R C -1.189 175.158 176.300 0.079 0.000 1.045 547 R CA -0.688 55.556 56.100 0.240 0.000 0.962 547 R CB 2.143 32.570 30.300 0.212 0.000 1.210 547 R HN 0.597 nan 8.270 nan 0.000 0.479 548 H N 1.034 120.012 119.070 -0.153 0.000 2.524 548 H HA 0.316 4.874 4.556 0.004 0.000 0.353 548 H C -1.825 173.206 175.328 -0.496 0.000 1.136 548 H CA -2.054 53.737 56.048 -0.428 0.000 1.193 548 H CB 2.658 32.075 29.762 -0.576 0.000 1.558 548 H HN 0.308 nan 8.280 nan 0.000 0.515 549 P HA -0.063 nan 4.420 nan 0.000 0.220 549 P C 0.609 177.589 177.300 -0.535 0.000 1.148 549 P CA 1.145 63.548 63.100 -1.162 0.000 0.803 549 P CB 0.737 31.587 31.700 -1.416 0.000 0.782 550 K N -1.988 118.176 120.400 -0.394 0.000 2.436 550 K HA 0.153 4.475 4.320 0.004 0.000 0.198 550 K C 0.155 176.653 176.600 -0.171 0.000 1.174 550 K CA 0.138 56.247 56.287 -0.296 0.000 0.951 550 K CB 0.369 32.609 32.500 -0.433 0.000 1.040 550 K HN 0.067 nan 8.250 nan 0.000 0.536 551 F N 2.376 122.282 119.950 -0.073 0.000 2.335 551 F HA 0.122 4.651 4.527 0.004 0.000 0.365 551 F C 1.204 176.710 175.800 -0.490 0.000 1.122 551 F CA -1.588 56.095 58.000 -0.528 0.000 1.151 551 F CB 0.690 38.979 39.000 -1.186 0.000 1.282 551 F HN -0.015 nan 8.300 nan 0.000 0.513 552 D N 3.674 124.019 120.400 -0.091 0.000 2.218 552 D HA -0.200 4.443 4.640 0.004 0.000 0.204 552 D C 1.990 178.324 176.300 0.056 0.000 0.976 552 D CA 1.308 55.313 54.000 0.008 0.000 0.853 552 D CB -0.013 40.834 40.800 0.079 0.000 0.939 552 D HN 0.639 nan 8.370 nan 0.000 0.481 553 W N -0.737 120.670 121.300 0.177 0.000 2.800 553 W HA -0.005 4.657 4.660 0.004 0.000 0.249 553 W C 1.206 177.803 176.519 0.130 0.000 1.294 553 W CA -0.502 56.908 57.345 0.108 0.000 1.402 553 W CB -1.187 28.292 29.460 0.031 0.000 1.126 553 W HN -0.085 nan 8.180 nan 0.000 0.652 554 F N 3.912 123.729 119.950 -0.222 0.000 2.171 554 F HA -0.210 4.319 4.527 0.004 0.000 0.300 554 F C 2.657 178.523 175.800 0.109 0.000 1.090 554 F CA 2.840 60.792 58.000 -0.081 0.000 1.293 554 F CB -0.216 38.622 39.000 -0.270 0.000 1.013 554 F HN -0.122 nan 8.300 nan 0.000 0.486 555 K N -0.656 119.924 120.400 0.300 0.000 2.147 555 K HA -0.173 4.150 4.320 0.004 0.000 0.205 555 K C 1.150 177.838 176.600 0.146 0.000 1.049 555 K CA 1.890 58.311 56.287 0.223 0.000 0.936 555 K CB -0.604 31.999 32.500 0.171 0.000 0.722 555 K HN 0.210 nan 8.250 nan 0.000 0.446 556 D N 1.220 121.710 120.400 0.151 0.000 2.363 556 D HA 0.004 4.646 4.640 0.004 0.000 0.226 556 D C 1.703 178.044 176.300 0.068 0.000 1.020 556 D CA 0.427 54.493 54.000 0.112 0.000 0.892 556 D CB 0.106 40.983 40.800 0.128 0.000 0.900 556 D HN 0.267 nan 8.370 nan 0.000 0.531 557 L N 0.185 121.423 121.223 0.025 0.000 2.353 557 L HA -0.046 4.296 4.340 0.004 0.000 0.220 557 L C 1.628 178.502 176.870 0.007 0.000 1.133 557 L CA 0.750 55.560 54.840 -0.051 0.000 0.798 557 L CB -0.493 41.418 42.059 -0.246 0.000 0.922 557 L HN 0.116 nan 8.230 nan 0.000 0.445 558 G N 0.487 109.314 108.800 0.045 0.000 2.176 558 G HA2 -0.283 3.679 3.960 0.004 0.000 0.252 558 G HA3 -0.283 3.679 3.960 0.004 0.000 0.252 558 G C 0.119 175.066 174.900 0.078 0.000 1.024 558 G CA -0.079 45.071 45.100 0.084 0.000 0.755 558 G HN 0.255 nan 8.290 nan 0.000 0.507 559 L N -0.129 121.098 121.223 0.006 0.000 2.350 559 L HA 0.687 5.029 4.340 0.004 0.000 0.275 559 L C 0.764 177.536 176.870 -0.163 0.000 1.099 559 L CA -0.354 54.424 54.840 -0.103 0.000 0.808 559 L CB 1.246 43.212 42.059 -0.154 0.000 1.149 559 L HN 0.467 nan 8.230 nan 0.000 0.442 560 K N 1.537 121.660 120.400 -0.462 0.000 2.522 560 K HA 0.524 4.846 4.320 0.004 0.000 0.275 560 K C -1.835 174.803 176.600 0.063 0.000 1.006 560 K CA -1.038 55.132 56.287 -0.196 0.000 0.890 560 K CB 2.497 34.821 32.500 -0.294 0.000 1.475 560 K HN 0.558 nan 8.250 nan 0.000 0.441 561 W N 1.747 123.067 121.300 0.033 0.000 3.062 561 W HA 0.371 5.033 4.660 0.004 0.000 0.336 561 W C -1.180 175.459 176.519 0.201 0.000 1.224 561 W CA -0.903 56.529 57.345 0.146 0.000 1.159 561 W CB 1.811 31.243 29.460 -0.046 0.000 1.454 561 W HN 0.704 nan 8.180 nan 0.000 0.569 562 Y N 0.114 120.356 120.300 -0.098 0.000 2.307 562 Y HA 0.558 5.111 4.550 0.004 0.000 0.324 562 Y C 0.979 177.125 175.900 0.409 0.000 1.238 562 Y CA -0.069 58.052 58.100 0.035 0.000 1.280 562 Y CB 0.269 38.605 38.460 -0.206 0.000 1.248 562 Y HN 0.438 nan 8.280 nan 0.000 0.508 563 G N 1.199 110.268 108.800 0.448 0.000 2.551 563 G HA2 -0.003 3.959 3.960 0.004 0.000 0.216 563 G HA3 -0.003 3.959 3.960 0.004 0.000 0.216 563 G C -0.275 174.981 174.900 0.593 0.000 1.137 563 G CA 0.037 45.470 45.100 0.554 0.000 0.798 563 G HN 0.537 nan 8.290 nan 0.000 0.536 564 L N 2.696 124.217 121.223 0.496 0.000 2.283 564 L HA 0.475 4.817 4.340 0.004 0.000 0.281 564 L C -2.329 174.685 176.870 0.241 0.000 1.033 564 L CA -2.657 52.361 54.840 0.298 0.000 0.848 564 L CB 1.567 43.739 42.059 0.188 0.000 1.226 564 L HN -0.175 nan 8.230 nan 0.000 0.429 565 P HA 0.348 nan 4.420 nan 0.000 0.287 565 P C -1.368 175.841 177.300 -0.152 0.000 1.294 565 P CA -0.342 62.634 63.100 -0.207 0.000 0.776 565 P CB 1.492 32.693 31.700 -0.832 0.000 0.889 566 A N 4.296 127.025 122.820 -0.151 0.000 2.651 566 A HA 0.385 4.707 4.320 0.004 0.000 0.290 566 A C -0.424 176.928 177.584 -0.386 0.000 1.185 566 A CA -0.625 51.260 52.037 -0.254 0.000 0.746 566 A CB 0.711 19.578 19.000 -0.222 0.000 1.213 566 A HN 0.293 nan 8.150 nan 0.000 0.429 567 V N 2.873 122.397 119.914 -0.649 0.000 2.521 567 V HA 0.241 4.364 4.120 0.004 0.000 0.286 567 V C 1.267 176.905 176.094 -0.759 0.000 1.034 567 V CA 1.216 63.063 62.300 -0.755 0.000 1.045 567 V CB 1.069 32.242 31.823 -1.085 0.000 0.974 567 V HN 1.088 nan 8.190 nan 0.000 0.480 568 S N 1.908 117.352 115.700 -0.426 0.000 2.666 568 S HA 0.065 4.537 4.470 0.004 0.000 0.239 568 S C 0.803 175.295 174.600 -0.180 0.000 1.031 568 S CA -0.044 57.989 58.200 -0.279 0.000 1.015 568 S CB -0.092 62.989 63.200 -0.198 0.000 0.981 568 S HN 0.813 nan 8.310 nan 0.000 0.547 569 N N 0.971 119.547 118.700 -0.208 0.000 2.187 569 N HA 0.310 5.052 4.740 0.004 0.000 0.212 569 N C -0.014 175.383 175.510 -0.188 0.000 1.152 569 N CA -0.311 52.622 53.050 -0.194 0.000 0.872 569 N CB -0.221 38.127 38.487 -0.231 0.000 1.025 569 N HN 0.370 nan 8.380 nan 0.000 0.514 570 M N 0.383 119.934 119.600 -0.081 0.000 2.494 570 M HA 0.382 4.865 4.480 0.004 0.000 0.300 570 M C -0.593 175.795 176.300 0.146 0.000 1.189 570 M CA -0.939 54.389 55.300 0.047 0.000 0.982 570 M CB 2.022 34.743 32.600 0.202 0.000 1.534 570 M HN 0.029 nan 8.290 nan 0.000 0.488 571 L N 2.132 123.462 121.223 0.178 0.000 2.322 571 L HA 0.542 4.885 4.340 0.004 0.000 0.281 571 L C -1.486 175.532 176.870 0.247 0.000 1.014 571 L CA -0.950 53.995 54.840 0.175 0.000 0.815 571 L CB 1.383 43.484 42.059 0.070 0.000 1.247 571 L HN 0.560 nan 8.230 nan 0.000 0.421 572 L N 4.985 126.354 121.223 0.244 0.000 2.265 572 L HA 0.435 4.777 4.340 0.004 0.000 0.289 572 L C -0.400 176.516 176.870 0.075 0.000 1.033 572 L CA 0.188 55.066 54.840 0.063 0.000 0.814 572 L CB 1.264 43.364 42.059 0.069 0.000 1.203 572 L HN 0.717 nan 8.230 nan 0.000 0.423 573 E N 6.052 126.220 120.200 -0.053 0.000 2.134 573 E HA 0.483 4.836 4.350 0.004 0.000 0.278 573 E C -1.422 175.116 176.600 -0.103 0.000 0.959 573 E CA -0.474 55.904 56.400 -0.036 0.000 0.783 573 E CB 0.871 30.546 29.700 -0.042 0.000 1.095 573 E HN 0.731 nan 8.360 nan 0.000 0.399 574 I N 3.917 124.432 120.570 -0.091 0.000 2.468 574 I HA 0.321 4.493 4.170 0.004 0.000 0.285 574 I C 0.683 176.568 176.117 -0.387 0.000 1.039 574 I CA -0.641 60.465 61.300 -0.323 0.000 1.074 574 I CB 1.960 39.739 38.000 -0.367 0.000 1.228 574 I HN 0.898 nan 8.210 nan 0.000 0.436 575 G N 4.189 112.744 108.800 -0.409 0.000 2.283 575 G HA2 -0.138 3.824 3.960 0.004 0.000 0.280 575 G HA3 -0.138 3.824 3.960 0.004 0.000 0.280 575 G C 1.020 175.958 174.900 0.063 0.000 1.029 575 G CA 0.655 45.696 45.100 -0.098 0.000 0.840 575 G HN 1.543 nan 8.290 nan 0.000 0.505 576 G N -1.991 106.808 108.800 -0.002 0.000 2.205 576 G HA2 -0.250 3.712 3.960 0.004 0.000 0.261 576 G HA3 -0.250 3.712 3.960 0.004 0.000 0.261 576 G C 0.537 175.412 174.900 -0.041 0.000 0.980 576 G CA 0.620 45.729 45.100 0.015 0.000 0.632 576 G HN 1.353 nan 8.290 nan 0.000 0.533 577 L N 0.662 121.812 121.223 -0.121 0.000 2.395 577 L HA 0.551 4.893 4.340 0.004 0.000 0.269 577 L C 0.339 177.033 176.870 -0.293 0.000 1.133 577 L CA -0.390 54.278 54.840 -0.286 0.000 0.812 577 L CB 0.944 42.723 42.059 -0.465 0.000 1.125 577 L HN 0.172 nan 8.230 nan 0.000 0.452 578 E N 2.690 122.649 120.200 -0.402 0.000 2.145 578 E HA 0.328 4.681 4.350 0.004 0.000 0.262 578 E C -1.464 174.899 176.600 -0.395 0.000 0.883 578 E CA -0.346 55.900 56.400 -0.257 0.000 0.748 578 E CB 1.375 30.992 29.700 -0.138 0.000 1.140 578 E HN 0.280 nan 8.360 nan 0.000 0.417 579 F N 2.007 121.934 119.950 -0.039 0.000 2.303 579 F HA 0.084 4.614 4.527 0.004 0.000 0.368 579 F C 1.534 177.366 175.800 0.054 0.000 1.105 579 F CA -0.443 57.556 58.000 -0.001 0.000 1.153 579 F CB 1.046 40.033 39.000 -0.021 0.000 1.362 579 F HN 0.406 nan 8.300 nan 0.000 0.511 580 S N 1.227 117.027 115.700 0.165 0.000 2.522 580 S HA 0.321 4.793 4.470 0.004 0.000 0.227 580 S C 0.738 175.440 174.600 0.169 0.000 0.986 580 S CA 0.179 58.457 58.200 0.130 0.000 0.929 580 S CB 0.106 63.351 63.200 0.076 0.000 0.769 580 S HN 0.480 nan 8.310 nan 0.000 0.529 581 A N 0.991 123.972 122.820 0.268 0.000 2.375 581 A HA 0.599 4.922 4.320 0.004 0.000 0.291 581 A C -0.138 177.689 177.584 0.405 0.000 1.160 581 A CA -0.666 51.562 52.037 0.318 0.000 0.747 581 A CB 0.374 19.581 19.000 0.346 0.000 1.170 581 A HN 0.996 nan 8.150 nan 0.000 0.458 582 C N 0.704 120.191 119.300 0.311 0.000 3.235 582 C HA 0.463 4.925 4.460 0.004 0.000 0.198 582 C C -2.810 172.326 174.990 0.243 0.000 1.527 582 C CA -1.796 57.386 59.018 0.272 0.000 1.167 582 C CB -0.378 27.558 27.740 0.327 0.000 1.938 582 C HN 0.558 nan 8.230 nan 0.000 0.593 583 P HA 0.275 nan 4.420 nan 0.000 0.265 583 P C -0.581 176.767 177.300 0.079 0.000 1.193 583 P CA 1.049 64.126 63.100 -0.040 0.000 0.765 583 P CB 0.323 31.976 31.700 -0.079 0.000 0.823 584 F N -0.241 119.659 119.950 -0.083 0.000 2.588 584 F HA 0.775 5.305 4.527 0.004 0.000 0.314 584 F C -0.605 175.117 175.800 -0.131 0.000 1.069 584 F CA -1.222 56.731 58.000 -0.078 0.000 0.931 584 F CB 1.615 40.433 39.000 -0.305 0.000 1.260 584 F HN 0.377 nan 8.300 nan 0.000 0.465 585 S N 0.322 116.110 115.700 0.146 0.000 2.564 585 S HA 0.950 5.422 4.470 0.004 0.000 0.274 585 S C -0.709 173.850 174.600 -0.068 0.000 1.124 585 S CA -0.160 58.059 58.200 0.032 0.000 0.869 585 S CB 1.534 64.840 63.200 0.178 0.000 1.105 585 S HN 1.447 nan 8.310 nan 0.000 0.472 586 G N 0.143 108.855 108.800 -0.145 0.000 3.382 586 G HA2 0.738 4.701 3.960 0.004 0.000 0.183 586 G HA3 0.738 4.701 3.960 0.004 0.000 0.183 586 G C -1.453 173.455 174.900 0.013 0.000 1.246 586 G CA -0.344 44.608 45.100 -0.246 0.000 0.828 586 G HN 1.103 nan 8.290 nan 0.000 0.728 587 W N -1.525 119.776 121.300 0.003 0.000 3.062 587 W HA 0.795 5.458 4.660 0.004 0.000 0.336 587 W C -1.515 174.998 176.519 -0.010 0.000 1.224 587 W CA -2.168 55.191 57.345 0.023 0.000 1.159 587 W CB 0.458 29.982 29.460 0.106 0.000 1.454 587 W HN 0.436 nan 8.180 nan 0.000 0.569 588 Y N 2.570 123.057 120.300 0.312 0.000 2.397 588 Y HA 0.225 4.777 4.550 0.004 0.000 0.335 588 Y C 1.045 177.005 175.900 0.100 0.000 1.213 588 Y CA -0.551 57.606 58.100 0.095 0.000 1.391 588 Y CB 1.148 39.554 38.460 -0.089 0.000 1.293 588 Y HN 0.392 nan 8.280 nan 0.000 0.557 589 M N 2.553 122.298 119.600 0.241 0.000 2.216 589 M HA 0.277 4.760 4.480 0.004 0.000 0.356 589 M C 1.183 177.479 176.300 -0.007 0.000 1.205 589 M CA 0.146 55.520 55.300 0.124 0.000 1.122 589 M CB 1.099 33.752 32.600 0.088 0.000 1.571 589 M HN 0.905 nan 8.290 nan 0.000 0.464 590 G N 1.339 110.100 108.800 -0.066 0.000 2.469 590 G HA2 -0.262 3.700 3.960 0.004 0.000 0.220 590 G HA3 -0.262 3.700 3.960 0.004 0.000 0.220 590 G C 1.174 175.923 174.900 -0.250 0.000 1.136 590 G CA 1.532 46.507 45.100 -0.208 0.000 0.759 590 G HN 0.884 nan 8.290 nan 0.000 0.562 591 T N -0.812 113.639 114.554 -0.172 0.000 2.962 591 T HA -0.013 4.339 4.350 0.004 0.000 0.270 591 T C 1.905 176.449 174.700 -0.260 0.000 1.088 591 T CA 1.520 63.479 62.100 -0.235 0.000 1.127 591 T CB -0.240 68.459 68.868 -0.282 0.000 0.883 591 T HN 0.527 nan 8.240 nan 0.000 0.493 592 E N 1.066 121.129 120.200 -0.229 0.000 2.085 592 E HA -0.063 4.290 4.350 0.004 0.000 0.194 592 E C 2.067 178.371 176.600 -0.493 0.000 0.994 592 E CA 1.480 57.743 56.400 -0.228 0.000 0.801 592 E CB -0.350 29.353 29.700 0.006 0.000 0.743 592 E HN 0.604 nan 8.360 nan 0.000 0.453 593 I N 0.294 120.394 120.570 -0.784 0.000 2.296 593 I HA -0.055 4.117 4.170 0.004 0.000 0.242 593 I C 2.585 178.135 176.117 -0.944 0.000 1.087 593 I CA 0.990 61.557 61.300 -1.221 0.000 1.393 593 I CB -0.453 36.663 38.000 -1.473 0.000 1.093 593 I HN 0.102 nan 8.210 nan 0.000 0.421 594 G N 0.554 109.021 108.800 -0.555 0.000 2.403 594 G HA2 -0.082 3.881 3.960 0.004 0.000 0.216 594 G HA3 -0.082 3.881 3.960 0.004 0.000 0.216 594 G C 1.603 176.432 174.900 -0.119 0.000 1.154 594 G CA 0.775 45.735 45.100 -0.234 0.000 0.784 594 G HN 0.203 nan 8.290 nan 0.000 0.538 595 V N 0.228 120.030 119.914 -0.187 0.000 2.391 595 V HA 0.082 4.204 4.120 0.004 0.000 0.237 595 V C 2.572 178.597 176.094 -0.116 0.000 1.046 595 V CA 1.545 63.766 62.300 -0.132 0.000 1.053 595 V CB -0.446 31.274 31.823 -0.172 0.000 0.704 595 V HN 0.326 nan 8.190 nan 0.000 0.475 596 R N 0.591 120.990 120.500 -0.168 0.000 2.056 596 R HA -0.131 4.211 4.340 0.004 0.000 0.227 596 R C 2.211 178.456 176.300 -0.092 0.000 1.149 596 R CA 2.062 58.087 56.100 -0.125 0.000 0.937 596 R CB -0.381 29.838 30.300 -0.135 0.000 0.835 596 R HN 0.474 nan 8.270 nan 0.000 0.430 597 N N -0.197 118.360 118.700 -0.237 0.000 2.166 597 N HA -0.169 4.573 4.740 0.004 0.000 0.186 597 N C 1.603 177.161 175.510 0.081 0.000 1.019 597 N CA 1.477 54.398 53.050 -0.215 0.000 0.856 597 N CB -0.309 37.651 38.487 -0.878 0.000 0.993 597 N HN 0.455 nan 8.380 nan 0.000 0.426 598 Y N -0.980 119.256 120.300 -0.107 0.000 2.347 598 Y HA 0.051 4.603 4.550 0.004 0.000 0.294 598 Y C 1.883 177.838 175.900 0.092 0.000 1.117 598 Y CA 0.157 58.276 58.100 0.030 0.000 1.184 598 Y CB 0.349 38.800 38.460 -0.016 0.000 1.047 598 Y HN 0.065 nan 8.280 nan 0.000 0.546 599 C N -0.882 118.531 119.300 0.189 0.000 3.019 599 C HA 0.148 4.611 4.460 0.004 0.000 0.295 599 C C 0.222 175.258 174.990 0.076 0.000 1.256 599 C CA -0.680 58.413 59.018 0.125 0.000 1.706 599 C CB -0.623 27.166 27.740 0.082 0.000 2.153 599 C HN 0.249 nan 8.230 nan 0.000 0.618 600 D N 1.718 122.154 120.400 0.060 0.000 2.506 600 D HA -0.028 4.614 4.640 0.004 0.000 0.234 600 D C 0.809 177.147 176.300 0.064 0.000 1.143 600 D CA 0.642 54.667 54.000 0.042 0.000 0.871 600 D CB 0.298 41.120 40.800 0.036 0.000 1.190 600 D HN 0.432 nan 8.370 nan 0.000 0.459 601 N N -0.000 118.725 118.700 0.043 0.000 2.223 601 N HA -0.154 4.589 4.740 0.004 0.000 0.185 601 N C 1.136 176.672 175.510 0.044 0.000 1.016 601 N CA 0.843 53.920 53.050 0.047 0.000 0.863 601 N CB 0.093 38.600 38.487 0.034 0.000 0.983 601 N HN 0.292 nan 8.380 nan 0.000 0.429 602 S N -0.229 115.495 115.700 0.041 0.000 2.634 602 S HA 0.274 4.746 4.470 0.004 0.000 0.221 602 S C 0.777 175.402 174.600 0.042 0.000 0.952 602 S CA -0.420 57.802 58.200 0.037 0.000 0.930 602 S CB 0.340 63.561 63.200 0.036 0.000 0.780 602 S HN 0.083 nan 8.310 nan 0.000 0.498 603 R N 0.235 120.775 120.500 0.067 0.000 3.006 603 R HA 0.405 4.747 4.340 0.004 0.000 0.150 603 R C 0.680 177.024 176.300 0.075 0.000 1.285 603 R CA -0.592 55.567 56.100 0.099 0.000 0.813 603 R CB -1.001 29.417 30.300 0.196 0.000 1.582 603 R HN 0.275 nan 8.270 nan 0.000 0.441 604 Y N 1.529 121.946 120.300 0.195 0.000 2.421 604 Y HA -0.038 4.514 4.550 0.004 0.000 0.292 604 Y C 0.743 176.710 175.900 0.113 0.000 1.136 604 Y CA 1.296 59.501 58.100 0.176 0.000 1.255 604 Y CB -0.184 38.436 38.460 0.266 0.000 0.991 604 Y HN 0.560 nan 8.280 nan 0.000 0.552 605 N N 0.841 119.684 118.700 0.239 0.000 2.708 605 N HA -0.213 4.529 4.740 0.004 0.000 0.255 605 N C 0.416 176.011 175.510 0.142 0.000 1.046 605 N CA 0.405 53.546 53.050 0.151 0.000 0.715 605 N CB -1.066 37.480 38.487 0.098 0.000 0.895 605 N HN 0.629 nan 8.380 nan 0.000 0.545 606 I N -2.755 117.906 120.570 0.152 0.000 3.883 606 I HA 0.080 4.253 4.170 0.004 0.000 0.326 606 I C 1.850 178.037 176.117 0.116 0.000 1.283 606 I CA -0.393 60.968 61.300 0.101 0.000 1.161 606 I CB -0.040 37.978 38.000 0.031 0.000 1.012 606 I HN 0.189 nan 8.210 nan 0.000 0.421 607 L N 1.263 122.578 121.223 0.154 0.000 2.043 607 L HA -0.202 4.141 4.340 0.004 0.000 0.212 607 L C 2.715 179.755 176.870 0.283 0.000 1.075 607 L CA 1.837 56.800 54.840 0.205 0.000 0.752 607 L CB -0.477 41.682 42.059 0.167 0.000 0.891 607 L HN 0.390 nan 8.230 nan 0.000 0.432 608 E N -0.440 119.908 120.200 0.247 0.000 2.051 608 E HA -0.282 4.070 4.350 0.004 0.000 0.192 608 E C 2.057 178.668 176.600 0.017 0.000 0.991 608 E CA 1.318 57.815 56.400 0.161 0.000 0.799 608 E CB -0.055 29.700 29.700 0.093 0.000 0.748 608 E HN 0.479 nan 8.360 nan 0.000 0.449 609 E N 0.477 120.680 120.200 0.004 0.000 2.077 609 E HA -0.165 4.188 4.350 0.004 0.000 0.193 609 E C 2.192 178.726 176.600 -0.110 0.000 0.989 609 E CA 0.961 57.318 56.400 -0.072 0.000 0.800 609 E CB 0.216 29.878 29.700 -0.062 0.000 0.746 609 E HN 0.020 nan 8.360 nan 0.000 0.452 610 V N 1.115 121.020 119.914 -0.015 0.000 2.261 610 V HA -0.277 3.846 4.120 0.004 0.000 0.246 610 V C 2.427 178.534 176.094 0.022 0.000 1.047 610 V CA 1.926 64.260 62.300 0.055 0.000 1.015 610 V CB -0.780 31.166 31.823 0.205 0.000 0.642 610 V HN 0.404 nan 8.190 nan 0.000 0.446 611 A N -0.826 122.047 122.820 0.087 0.000 1.972 611 A HA -0.216 4.106 4.320 0.004 0.000 0.219 611 A C 2.306 179.809 177.584 -0.134 0.000 1.169 611 A CA 1.785 53.866 52.037 0.074 0.000 0.635 611 A CB -0.422 18.748 19.000 0.283 0.000 0.810 611 A HN 0.519 nan 8.150 nan 0.000 0.446 612 K N -0.283 119.993 120.400 -0.207 0.000 2.002 612 K HA -0.137 4.186 4.320 0.004 0.000 0.209 612 K C 1.909 178.294 176.600 -0.358 0.000 1.048 612 K CA 1.409 57.531 56.287 -0.275 0.000 0.930 612 K CB -0.140 32.211 32.500 -0.250 0.000 0.714 612 K HN 0.217 nan 8.250 nan 0.000 0.438 613 K N 0.474 120.564 120.400 -0.517 0.000 2.147 613 K HA -0.073 4.249 4.320 0.004 0.000 0.205 613 K C 1.878 177.971 176.600 -0.845 0.000 1.049 613 K CA 1.248 56.968 56.287 -0.945 0.000 0.936 613 K CB -0.124 31.333 32.500 -1.738 0.000 0.722 613 K HN 0.265 nan 8.250 nan 0.000 0.446 614 M N 0.271 119.599 119.600 -0.454 0.000 2.619 614 M HA -0.072 4.411 4.480 0.004 0.000 0.251 614 M C -0.250 175.949 176.300 -0.167 0.000 1.106 614 M CA 0.369 55.533 55.300 -0.226 0.000 1.086 614 M CB -0.231 32.329 32.600 -0.066 0.000 1.465 614 M HN 0.047 nan 8.290 nan 0.000 0.506 615 D N 1.381 121.658 120.400 -0.204 0.000 2.723 615 D HA -0.155 4.487 4.640 0.004 0.000 0.236 615 D C -0.827 175.413 176.300 -0.100 0.000 1.138 615 D CA 0.408 54.314 54.000 -0.156 0.000 0.676 615 D CB -0.944 39.779 40.800 -0.129 0.000 1.069 615 D HN 0.300 nan 8.370 nan 0.000 0.430 616 L N -0.025 121.144 121.223 -0.090 0.000 2.436 616 L HA 0.274 4.617 4.340 0.004 0.000 0.265 616 L C 1.034 177.840 176.870 -0.108 0.000 1.168 616 L CA -0.559 54.263 54.840 -0.030 0.000 0.815 616 L CB 0.450 42.560 42.059 0.084 0.000 1.109 616 L HN 0.086 nan 8.230 nan 0.000 0.462 617 D N 2.306 122.678 120.400 -0.047 0.000 2.346 617 D HA 0.121 4.763 4.640 0.004 0.000 0.260 617 D C 0.268 176.451 176.300 -0.195 0.000 1.252 617 D CA 0.317 54.265 54.000 -0.087 0.000 0.895 617 D CB 0.898 41.695 40.800 -0.006 0.000 1.097 617 D HN 0.371 nan 8.370 nan 0.000 0.489 618 M N 2.982 122.332 119.600 -0.417 0.000 2.356 618 M HA 0.179 4.661 4.480 0.004 0.000 0.262 618 M C 1.452 177.538 176.300 -0.357 0.000 1.097 618 M CA -0.182 54.605 55.300 -0.856 0.000 0.991 618 M CB 0.611 32.525 32.600 -1.142 0.000 1.450 618 M HN 0.191 nan 8.290 nan 0.000 0.495 619 R N 1.803 122.213 120.500 -0.150 0.000 2.236 619 R HA 0.025 4.367 4.340 0.004 0.000 0.208 619 R C 0.043 176.372 176.300 0.048 0.000 1.036 619 R CA 0.759 56.830 56.100 -0.047 0.000 1.001 619 R CB -0.031 30.244 30.300 -0.041 0.000 0.896 619 R HN 0.323 nan 8.270 nan 0.000 0.464 620 K N -0.574 119.898 120.400 0.121 0.000 2.501 620 K HA 0.218 4.540 4.320 0.004 0.000 0.252 620 K C 0.257 177.030 176.600 0.288 0.000 0.934 620 K CA -0.489 55.900 56.287 0.170 0.000 0.797 620 K CB 1.853 34.415 32.500 0.103 0.000 1.270 620 K HN -0.153 nan 8.250 nan 0.000 0.431 621 T N -1.955 112.734 114.554 0.224 0.000 2.881 621 T HA -0.207 4.145 4.350 0.004 0.000 0.270 621 T C 1.772 176.505 174.700 0.054 0.000 1.068 621 T CA 1.698 63.870 62.100 0.119 0.000 1.131 621 T CB -0.407 68.473 68.868 0.021 0.000 0.871 621 T HN 0.646 nan 8.240 nan 0.000 0.479 622 S N 1.685 117.431 115.700 0.078 0.000 2.603 622 S HA -0.002 4.471 4.470 0.004 0.000 0.229 622 S C 2.027 176.669 174.600 0.069 0.000 0.972 622 S CA 0.598 58.828 58.200 0.051 0.000 0.935 622 S CB -0.782 62.444 63.200 0.043 0.000 0.769 622 S HN 0.747 nan 8.310 nan 0.000 0.536 623 S N 1.594 117.370 115.700 0.126 0.000 2.562 623 S HA 0.229 4.701 4.470 0.004 0.000 0.221 623 S C 0.972 175.645 174.600 0.122 0.000 0.975 623 S CA 0.160 58.442 58.200 0.138 0.000 0.918 623 S CB -0.997 62.320 63.200 0.195 0.000 0.772 623 S HN 0.658 nan 8.310 nan 0.000 0.531 624 L N 0.768 122.023 121.223 0.055 0.000 3.717 624 L HA -0.181 4.162 4.340 0.004 0.000 0.414 624 L C 1.665 178.536 176.870 0.001 0.000 1.228 624 L CA 0.733 55.552 54.840 -0.036 0.000 0.918 624 L CB -2.583 39.473 42.059 -0.005 0.000 1.865 624 L HN 0.748 nan 8.230 nan 0.000 0.922 625 W N 0.149 121.463 121.300 0.024 0.000 2.363 625 W HA -0.167 4.495 4.660 0.004 0.000 0.296 625 W C 1.747 178.287 176.519 0.036 0.000 1.212 625 W CA 1.383 58.743 57.345 0.026 0.000 1.260 625 W CB -0.716 28.752 29.460 0.013 0.000 1.131 625 W HN 0.273 nan 8.180 nan 0.000 0.530 626 K N 1.090 121.065 120.400 -0.708 0.000 2.026 626 K HA -0.175 4.147 4.320 0.004 0.000 0.208 626 K C 1.533 178.012 176.600 -0.203 0.000 1.048 626 K CA 2.430 58.345 56.287 -0.621 0.000 0.929 626 K CB -0.419 31.545 32.500 -0.893 0.000 0.713 626 K HN 0.052 nan 8.250 nan 0.000 0.439 627 D N 0.553 120.850 120.400 -0.171 0.000 2.144 627 D HA -0.174 4.468 4.640 0.004 0.000 0.199 627 D C 1.968 178.281 176.300 0.022 0.000 0.984 627 D CA 1.069 55.032 54.000 -0.062 0.000 0.834 627 D CB -0.023 40.745 40.800 -0.055 0.000 0.955 627 D HN 0.195 nan 8.370 nan 0.000 0.465 628 Q N -0.187 119.652 119.800 0.065 0.000 2.079 628 Q HA -0.054 4.289 4.340 0.004 0.000 0.200 628 Q C 2.166 178.271 176.000 0.173 0.000 0.974 628 Q CA 1.319 57.199 55.803 0.128 0.000 0.840 628 Q CB -0.086 28.744 28.738 0.154 0.000 0.898 628 Q HN 0.318 nan 8.270 nan 0.000 0.430 629 A N 0.352 123.289 122.820 0.195 0.000 1.930 629 A HA -0.170 4.152 4.320 0.004 0.000 0.217 629 A C 1.944 179.654 177.584 0.211 0.000 1.175 629 A CA 1.033 53.215 52.037 0.242 0.000 0.627 629 A CB -0.643 18.524 19.000 0.279 0.000 0.815 629 A HN 0.423 nan 8.150 nan 0.000 0.443 630 L N 0.053 121.354 121.223 0.130 0.000 2.012 630 L HA -0.144 4.198 4.340 0.004 0.000 0.210 630 L C 2.420 179.354 176.870 0.106 0.000 1.073 630 L CA 2.024 56.920 54.840 0.095 0.000 0.748 630 L CB -0.573 41.496 42.059 0.017 0.000 0.891 630 L HN 0.171 nan 8.230 nan 0.000 0.431 631 V N -0.251 119.728 119.914 0.108 0.000 2.295 631 V HA -0.239 3.884 4.120 0.004 0.000 0.246 631 V C 2.631 178.816 176.094 0.152 0.000 1.049 631 V CA 1.799 64.167 62.300 0.114 0.000 1.024 631 V CB -0.733 31.157 31.823 0.112 0.000 0.648 631 V HN 0.456 nan 8.190 nan 0.000 0.447 632 E N -0.042 120.290 120.200 0.220 0.000 2.110 632 E HA -0.172 4.180 4.350 0.004 0.000 0.193 632 E C 2.135 178.883 176.600 0.248 0.000 0.988 632 E CA 1.332 57.915 56.400 0.304 0.000 0.804 632 E CB -0.327 29.611 29.700 0.397 0.000 0.745 632 E HN 0.584 nan 8.360 nan 0.000 0.458 633 I N 1.586 122.317 120.570 0.269 0.000 2.252 633 I HA -0.240 3.933 4.170 0.004 0.000 0.245 633 I C 2.120 178.320 176.117 0.139 0.000 1.102 633 I CA 0.809 62.283 61.300 0.292 0.000 1.385 633 I CB -0.213 38.021 38.000 0.391 0.000 1.064 633 I HN 0.052 nan 8.210 nan 0.000 0.414 634 N N 0.708 119.466 118.700 0.097 0.000 2.270 634 N HA -0.068 4.675 4.740 0.004 0.000 0.181 634 N C 1.990 177.507 175.510 0.011 0.000 1.016 634 N CA 1.201 54.269 53.050 0.030 0.000 0.870 634 N CB 0.018 38.514 38.487 0.016 0.000 0.979 634 N HN 0.346 nan 8.380 nan 0.000 0.431 635 I N 1.394 121.967 120.570 0.006 0.000 2.179 635 I HA -0.253 3.920 4.170 0.004 0.000 0.242 635 I C 2.436 178.462 176.117 -0.152 0.000 1.088 635 I CA 0.899 62.149 61.300 -0.083 0.000 1.357 635 I CB -0.250 37.664 38.000 -0.144 0.000 1.051 635 I HN 0.055 nan 8.210 nan 0.000 0.409 636 A N 0.327 123.034 122.820 -0.189 0.000 1.883 636 A HA -0.169 4.154 4.320 0.004 0.000 0.217 636 A C 2.415 179.986 177.584 -0.021 0.000 1.186 636 A CA 1.884 53.769 52.037 -0.253 0.000 0.624 636 A CB -0.996 17.556 19.000 -0.748 0.000 0.822 636 A HN 0.248 nan 8.150 nan 0.000 0.444 637 V N -0.028 119.895 119.914 0.015 0.000 2.295 637 V HA -0.267 3.855 4.120 0.004 0.000 0.246 637 V C 2.582 178.710 176.094 0.058 0.000 1.049 637 V CA 2.055 64.386 62.300 0.052 0.000 1.024 637 V CB -0.794 30.963 31.823 -0.110 0.000 0.648 637 V HN 0.562 nan 8.190 nan 0.000 0.447 638 L N -1.409 119.818 121.223 0.008 0.000 2.056 638 L HA -0.197 4.145 4.340 0.004 0.000 0.207 638 L C 2.502 179.430 176.870 0.097 0.000 1.078 638 L CA 1.916 56.774 54.840 0.029 0.000 0.749 638 L CB -0.721 41.347 42.059 0.015 0.000 0.901 638 L HN 0.403 nan 8.230 nan 0.000 0.433 639 Y N 0.504 120.770 120.300 -0.057 0.000 2.165 639 Y HA -0.295 4.258 4.550 0.004 0.000 0.286 639 Y C 2.714 178.608 175.900 -0.011 0.000 1.155 639 Y CA 1.788 59.842 58.100 -0.077 0.000 1.164 639 Y CB -0.266 38.080 38.460 -0.190 0.000 0.978 639 Y HN 0.077 nan 8.280 nan 0.000 0.513 640 S N -0.074 115.608 115.700 -0.030 0.000 2.355 640 S HA -0.125 4.348 4.470 0.004 0.000 0.222 640 S C 1.774 176.348 174.600 -0.044 0.000 1.031 640 S CA 1.250 59.397 58.200 -0.087 0.000 0.993 640 S CB -0.692 62.566 63.200 0.096 0.000 0.859 640 S HN 0.417 nan 8.310 nan 0.000 0.453 641 F N 2.115 122.012 119.950 -0.089 0.000 2.075 641 F HA -0.134 4.395 4.527 0.004 0.000 0.297 641 F C 2.691 178.436 175.800 -0.091 0.000 1.113 641 F CA 1.300 59.268 58.000 -0.054 0.000 1.218 641 F CB -0.772 38.225 39.000 -0.006 0.000 0.984 641 F HN 0.204 nan 8.300 nan 0.000 0.472 642 Q N -0.657 119.184 119.800 0.068 0.000 2.084 642 Q HA -0.176 4.166 4.340 0.004 0.000 0.202 642 Q C 2.370 178.298 176.000 -0.120 0.000 0.978 642 Q CA 1.911 57.699 55.803 -0.026 0.000 0.844 642 Q CB -0.404 28.320 28.738 -0.023 0.000 0.898 642 Q HN 0.263 nan 8.270 nan 0.000 0.426 643 S N 0.928 116.479 115.700 -0.248 0.000 2.382 643 S HA -0.126 4.347 4.470 0.004 0.000 0.228 643 S C 0.995 175.480 174.600 -0.191 0.000 1.027 643 S CA 1.291 59.314 58.200 -0.296 0.000 0.991 643 S CB -0.108 62.774 63.200 -0.530 0.000 0.823 643 S HN 0.335 nan 8.310 nan 0.000 0.469 644 D N 0.608 120.902 120.400 -0.178 0.000 2.340 644 D HA 0.132 4.775 4.640 0.004 0.000 0.220 644 D C 0.062 176.290 176.300 -0.119 0.000 1.039 644 D CA 0.162 54.072 54.000 -0.150 0.000 0.866 644 D CB -0.044 40.644 40.800 -0.187 0.000 0.913 644 D HN 0.323 nan 8.370 nan 0.000 0.523 645 K N -0.559 119.783 120.400 -0.097 0.000 3.125 645 K HA -0.132 4.190 4.320 0.004 0.000 0.268 645 K C -0.813 175.750 176.600 -0.062 0.000 1.078 645 K CA 0.074 56.318 56.287 -0.071 0.000 0.775 645 K CB -1.772 30.687 32.500 -0.068 0.000 1.253 645 K HN 0.020 nan 8.250 nan 0.000 0.486 646 V N 1.283 121.167 119.914 -0.050 0.000 2.398 646 V HA 0.149 4.271 4.120 0.004 0.000 0.286 646 V C 0.833 177.007 176.094 0.134 0.000 1.026 646 V CA -0.678 61.620 62.300 -0.003 0.000 0.868 646 V CB 1.869 33.599 31.823 -0.155 0.000 0.982 646 V HN 0.252 nan 8.190 nan 0.000 0.443 647 T N 6.509 121.102 114.554 0.066 0.000 2.905 647 T HA 0.362 4.715 4.350 0.004 0.000 0.299 647 T C -0.235 174.558 174.700 0.156 0.000 1.024 647 T CA 0.878 62.949 62.100 -0.048 0.000 1.151 647 T CB 0.059 68.730 68.868 -0.329 0.000 0.987 647 T HN 0.565 nan 8.240 nan 0.000 0.535 648 I N 2.326 122.935 120.570 0.065 0.000 2.908 648 I HA 0.610 4.782 4.170 0.004 0.000 0.300 648 I C -1.515 174.654 176.117 0.086 0.000 1.385 648 I CA -1.009 60.365 61.300 0.123 0.000 1.004 648 I CB 2.015 40.020 38.000 0.008 0.000 1.309 648 I HN 0.436 nan 8.210 nan 0.000 0.449 649 V N 5.055 125.073 119.914 0.174 0.000 2.656 649 V HA 0.457 4.580 4.120 0.004 0.000 0.307 649 V C -1.062 175.090 176.094 0.097 0.000 1.051 649 V CA -0.311 62.083 62.300 0.158 0.000 0.893 649 V CB 2.165 34.161 31.823 0.288 0.000 0.999 649 V HN 0.871 nan 8.190 nan 0.000 0.426 650 D N 4.027 124.461 120.400 0.057 0.000 2.358 650 D HA 0.146 4.788 4.640 0.004 0.000 0.244 650 D C 1.245 177.537 176.300 -0.014 0.000 1.163 650 D CA 0.203 54.214 54.000 0.018 0.000 0.945 650 D CB 0.467 41.252 40.800 -0.024 0.000 1.152 650 D HN 0.731 nan 8.370 nan 0.000 0.451 651 H N -0.018 118.981 119.070 -0.118 0.000 2.491 651 H HA -0.113 4.445 4.556 0.004 0.000 0.290 651 H C 0.955 176.164 175.328 -0.198 0.000 1.050 651 H CA 1.179 57.119 56.048 -0.180 0.000 1.309 651 H CB -0.513 29.093 29.762 -0.260 0.000 1.392 651 H HN 0.524 nan 8.280 nan 0.000 0.554 652 H N 0.763 119.632 119.070 -0.335 0.000 2.333 652 H HA -0.064 4.494 4.556 0.004 0.000 0.302 652 H C 2.467 177.773 175.328 -0.037 0.000 1.075 652 H CA 1.352 57.303 56.048 -0.161 0.000 1.348 652 H CB -0.191 29.449 29.762 -0.203 0.000 1.393 652 H HN 0.387 nan 8.280 nan 0.000 0.509 653 S N 0.650 116.400 115.700 0.082 0.000 2.356 653 S HA -0.146 4.326 4.470 0.004 0.000 0.223 653 S C 2.448 177.116 174.600 0.113 0.000 1.032 653 S CA 1.317 59.571 58.200 0.089 0.000 1.005 653 S CB -0.340 62.905 63.200 0.076 0.000 0.867 653 S HN 0.469 nan 8.310 nan 0.000 0.449 654 A N 0.808 123.695 122.820 0.111 0.000 1.902 654 A HA -0.090 4.232 4.320 0.004 0.000 0.217 654 A C 2.499 180.183 177.584 0.166 0.000 1.181 654 A CA 2.495 54.619 52.037 0.145 0.000 0.623 654 A CB -1.641 17.434 19.000 0.127 0.000 0.818 654 A HN 0.806 nan 8.150 nan 0.000 0.443 655 T N -2.229 112.406 114.554 0.135 0.000 2.857 655 T HA -0.115 4.238 4.350 0.004 0.000 0.266 655 T C 1.761 176.591 174.700 0.217 0.000 1.048 655 T CA 1.370 63.575 62.100 0.174 0.000 1.139 655 T CB -0.352 68.584 68.868 0.114 0.000 0.874 655 T HN 0.611 nan 8.240 nan 0.000 0.455 656 E N 1.166 121.465 120.200 0.166 0.000 2.085 656 E HA -0.157 4.196 4.350 0.004 0.000 0.194 656 E C 2.308 178.995 176.600 0.145 0.000 0.994 656 E CA 1.399 57.885 56.400 0.143 0.000 0.801 656 E CB -0.251 29.515 29.700 0.111 0.000 0.743 656 E HN 0.533 nan 8.360 nan 0.000 0.453 657 S N 0.053 115.850 115.700 0.160 0.000 2.368 657 S HA -0.139 4.334 4.470 0.004 0.000 0.225 657 S C 1.484 176.203 174.600 0.198 0.000 1.030 657 S CA 1.037 59.333 58.200 0.159 0.000 0.999 657 S CB -0.442 62.855 63.200 0.161 0.000 0.844 657 S HN 0.391 nan 8.310 nan 0.000 0.459 658 F N 2.493 122.514 119.950 0.118 0.000 2.126 658 F HA -0.128 4.401 4.527 0.004 0.000 0.299 658 F C 1.854 177.753 175.800 0.164 0.000 1.096 658 F CA 1.135 59.226 58.000 0.152 0.000 1.255 658 F CB -0.256 38.815 39.000 0.119 0.000 0.997 658 F HN 0.100 nan 8.300 nan 0.000 0.479 659 I N 0.534 121.157 120.570 0.088 0.000 2.226 659 I HA -0.278 3.894 4.170 0.004 0.000 0.245 659 I C 2.231 178.306 176.117 -0.069 0.000 1.100 659 I CA 1.461 62.753 61.300 -0.013 0.000 1.374 659 I CB -1.261 36.798 38.000 0.099 0.000 1.057 659 I HN 0.213 nan 8.210 nan 0.000 0.413 660 K N -0.288 120.111 120.400 -0.002 0.000 2.063 660 K HA -0.260 4.062 4.320 0.004 0.000 0.208 660 K C 2.193 178.780 176.600 -0.021 0.000 1.048 660 K CA 1.701 57.988 56.287 0.001 0.000 0.928 660 K CB -0.416 32.108 32.500 0.040 0.000 0.713 660 K HN 0.330 nan 8.250 nan 0.000 0.442 661 H N 0.895 119.889 119.070 -0.127 0.000 2.321 661 H HA -0.073 4.485 4.556 0.004 0.000 0.300 661 H C 2.035 177.238 175.328 -0.209 0.000 1.087 661 H CA 2.045 58.005 56.048 -0.147 0.000 1.319 661 H CB -0.075 29.593 29.762 -0.156 0.000 1.379 661 H HN 0.084 nan 8.280 nan 0.000 0.501 662 M N 0.228 119.507 119.600 -0.534 0.000 2.086 662 M HA -0.180 4.302 4.480 0.004 0.000 0.261 662 M C 1.903 178.130 176.300 -0.122 0.000 1.067 662 M CA 2.205 57.231 55.300 -0.458 0.000 1.116 662 M CB -0.076 32.242 32.600 -0.469 0.000 1.348 662 M HN 0.468 nan 8.290 nan 0.000 0.407 663 E N 0.015 120.149 120.200 -0.110 0.000 2.118 663 E HA -0.244 4.108 4.350 0.004 0.000 0.195 663 E C 1.682 178.277 176.600 -0.009 0.000 0.992 663 E CA 1.504 57.877 56.400 -0.045 0.000 0.804 663 E CB -0.379 29.281 29.700 -0.066 0.000 0.741 663 E HN 0.567 nan 8.360 nan 0.000 0.458 664 N N 0.940 119.602 118.700 -0.063 0.000 2.120 664 N HA -0.183 4.560 4.740 0.004 0.000 0.188 664 N C 1.675 177.145 175.510 -0.066 0.000 1.024 664 N CA 1.180 54.202 53.050 -0.047 0.000 0.852 664 N CB 0.090 38.558 38.487 -0.032 0.000 1.003 664 N HN 0.076 nan 8.380 nan 0.000 0.424 665 E N -0.493 119.599 120.200 -0.180 0.000 2.077 665 E HA -0.185 4.167 4.350 0.004 0.000 0.193 665 E C 1.863 178.389 176.600 -0.122 0.000 0.989 665 E CA 0.922 57.196 56.400 -0.211 0.000 0.800 665 E CB -0.506 28.948 29.700 -0.411 0.000 0.746 665 E HN 0.550 nan 8.360 nan 0.000 0.452 666 Y N 1.125 121.353 120.300 -0.119 0.000 2.128 666 Y HA -0.216 4.336 4.550 0.004 0.000 0.284 666 Y C 2.732 178.609 175.900 -0.038 0.000 1.154 666 Y CA 1.772 59.840 58.100 -0.053 0.000 1.149 666 Y CB -0.226 38.209 38.460 -0.042 0.000 0.976 666 Y HN -0.029 nan 8.280 nan 0.000 0.505 667 R N -1.356 119.207 120.500 0.104 0.000 2.070 667 R HA -0.160 4.183 4.340 0.004 0.000 0.233 667 R C 2.124 178.435 176.300 0.018 0.000 1.137 667 R CA 1.956 58.086 56.100 0.048 0.000 0.945 667 R CB -0.712 29.604 30.300 0.027 0.000 0.845 667 R HN 0.321 nan 8.270 nan 0.000 0.430 668 C N -1.333 117.969 119.300 0.004 0.000 2.590 668 C HA 0.253 4.715 4.460 0.004 0.000 0.272 668 C C 2.114 177.096 174.990 -0.014 0.000 1.338 668 C CA -0.261 58.758 59.018 0.001 0.000 1.746 668 C CB -0.353 27.397 27.740 0.017 0.000 2.020 668 C HN 0.425 nan 8.230 nan 0.000 0.531 669 R N 0.004 120.477 120.500 -0.045 0.000 2.419 669 R HA 0.242 4.585 4.340 0.004 0.000 0.235 669 R C 1.525 177.773 176.300 -0.087 0.000 0.899 669 R CA 0.846 56.904 56.100 -0.069 0.000 1.048 669 R CB 0.349 30.584 30.300 -0.108 0.000 1.182 669 R HN 0.460 nan 8.270 nan 0.000 0.544 670 G N -0.089 108.660 108.800 -0.086 0.000 2.159 670 G HA2 -0.206 3.756 3.960 0.004 0.000 0.256 670 G HA3 -0.206 3.756 3.960 0.004 0.000 0.256 670 G C 0.147 174.909 174.900 -0.230 0.000 0.977 670 G CA 0.145 45.195 45.100 -0.083 0.000 0.652 670 G HN 0.774 nan 8.290 nan 0.000 0.531 671 G N -2.466 106.075 108.800 -0.431 0.000 2.313 671 G HA2 0.538 4.500 3.960 0.004 0.000 0.296 671 G HA3 0.538 4.500 3.960 0.004 0.000 0.296 671 G C -0.993 173.562 174.900 -0.574 0.000 1.356 671 G CA 0.336 44.947 45.100 -0.816 0.000 0.833 671 G HN 1.744 nan 8.290 nan 0.000 0.552 672 C N 2.343 121.342 119.300 -0.501 0.000 3.027 672 C HA 0.635 5.097 4.460 0.004 0.000 0.350 672 C C -2.516 172.390 174.990 -0.139 0.000 1.042 672 C CA -1.248 57.633 59.018 -0.228 0.000 1.350 672 C CB 0.585 28.225 27.740 -0.168 0.000 1.809 672 C HN 0.644 nan 8.230 nan 0.000 0.513 673 P HA 0.402 nan 4.420 nan 0.000 0.267 673 P C -0.580 176.630 177.300 -0.150 0.000 1.205 673 P CA 0.640 63.402 63.100 -0.563 0.000 0.765 673 P CB 1.088 32.202 31.700 -0.977 0.000 0.828 674 A N 2.411 125.210 122.820 -0.036 0.000 2.488 674 A HA 0.436 4.758 4.320 0.004 0.000 0.298 674 A C -1.185 176.459 177.584 0.100 0.000 1.044 674 A CA -0.537 51.566 52.037 0.109 0.000 0.693 674 A CB 1.351 20.538 19.000 0.312 0.000 1.272 674 A HN 0.438 nan 8.150 nan 0.000 0.402 675 D N 1.815 122.266 120.400 0.084 0.000 2.443 675 D HA 0.163 4.805 4.640 0.004 0.000 0.221 675 D C 0.737 177.179 176.300 0.237 0.000 1.097 675 D CA -0.516 53.564 54.000 0.133 0.000 0.865 675 D CB 0.366 41.187 40.800 0.034 0.000 1.034 675 D HN 0.589 nan 8.370 nan 0.000 0.511 676 W N 3.982 125.321 121.300 0.065 0.000 2.321 676 W HA -0.251 4.411 4.660 0.004 0.000 0.306 676 W C 1.650 178.203 176.519 0.057 0.000 1.217 676 W CA 1.125 58.496 57.345 0.042 0.000 1.257 676 W CB 0.063 29.524 29.460 0.002 0.000 1.145 676 W HN 0.298 nan 8.180 nan 0.000 0.509 677 V N -0.236 120.001 119.914 0.539 0.000 2.453 677 V HA -0.330 3.793 4.120 0.004 0.000 0.252 677 V C 1.517 177.725 176.094 0.190 0.000 1.068 677 V CA 2.199 64.745 62.300 0.410 0.000 1.070 677 V CB -0.915 31.146 31.823 0.396 0.000 0.664 677 V HN 0.331 nan 8.190 nan 0.000 0.461 678 W N -1.724 119.570 121.300 -0.010 0.000 2.683 678 W HA 0.261 4.924 4.660 0.004 0.000 0.267 678 W C 2.171 178.597 176.519 -0.155 0.000 1.243 678 W CA -0.180 57.124 57.345 -0.068 0.000 1.380 678 W CB -0.185 29.251 29.460 -0.040 0.000 1.063 678 W HN 0.064 nan 8.180 nan 0.000 0.599 679 I N 0.092 120.655 120.570 -0.011 0.000 2.286 679 I HA -0.096 4.076 4.170 0.004 0.000 0.245 679 I C 0.668 176.605 176.117 -0.300 0.000 1.104 679 I CA 0.858 62.025 61.300 -0.222 0.000 1.397 679 I CB -1.496 36.308 38.000 -0.326 0.000 1.072 679 I HN -0.411 nan 8.210 nan 0.000 0.417 680 V N 4.017 123.657 119.914 -0.456 0.000 2.485 680 V HA 0.036 4.159 4.120 0.004 0.000 0.287 680 V C -1.880 174.041 176.094 -0.289 0.000 1.022 680 V CA -0.925 61.080 62.300 -0.492 0.000 1.067 680 V CB -0.174 31.081 31.823 -0.947 0.000 0.967 680 V HN 0.136 nan 8.190 nan 0.000 0.479 681 P HA 0.133 nan 4.420 nan 0.000 0.270 681 P C -1.912 175.266 177.300 -0.202 0.000 1.223 681 P CA -1.103 61.883 63.100 -0.189 0.000 0.785 681 P CB 0.063 31.662 31.700 -0.169 0.000 0.923 682 P HA 0.057 nan 4.420 nan 0.000 0.249 682 P C -0.024 177.165 177.300 -0.184 0.000 1.229 682 P CA 0.957 63.943 63.100 -0.190 0.000 0.788 682 P CB 0.104 31.686 31.700 -0.196 0.000 1.072 683 M N -4.706 114.748 119.600 -0.243 0.000 2.593 683 M HA 0.564 5.046 4.480 0.004 0.000 0.290 683 M C -0.167 176.023 176.300 -0.183 0.000 1.244 683 M CA -0.699 54.476 55.300 -0.207 0.000 0.857 683 M CB 1.940 34.398 32.600 -0.236 0.000 1.738 683 M HN -0.384 nan 8.290 nan 0.000 0.461 684 S N 0.214 115.859 115.700 -0.091 0.000 3.587 684 S HA -0.173 4.299 4.470 0.004 0.000 0.337 684 S C 1.086 175.668 174.600 -0.031 0.000 1.119 684 S CA 0.846 59.035 58.200 -0.019 0.000 0.976 684 S CB -1.937 61.326 63.200 0.104 0.000 0.922 684 S HN 1.193 nan 8.310 nan 0.000 0.503 685 G N 2.121 110.875 108.800 -0.077 0.000 2.599 685 G HA2 -0.328 3.635 3.960 0.004 0.000 0.219 685 G HA3 -0.328 3.635 3.960 0.004 0.000 0.219 685 G C 1.481 176.296 174.900 -0.142 0.000 1.193 685 G CA 1.665 46.737 45.100 -0.047 0.000 0.778 685 G HN 1.255 nan 8.290 nan 0.000 0.589 686 S N 0.696 116.071 115.700 -0.541 0.000 2.522 686 S HA 0.034 4.506 4.470 0.004 0.000 0.227 686 S C 2.181 176.738 174.600 -0.072 0.000 0.986 686 S CA 0.913 58.627 58.200 -0.809 0.000 0.929 686 S CB -0.414 61.923 63.200 -1.439 0.000 0.769 686 S HN 0.728 nan 8.310 nan 0.000 0.529 687 I N 1.054 121.626 120.570 0.004 0.000 3.735 687 I HA 0.245 4.418 4.170 0.004 0.000 0.310 687 I C 0.551 176.788 176.117 0.199 0.000 1.270 687 I CA -0.188 61.182 61.300 0.117 0.000 1.207 687 I CB -0.711 37.353 38.000 0.107 0.000 1.013 687 I HN 0.233 nan 8.210 nan 0.000 0.452 688 T N -1.449 113.220 114.554 0.191 0.000 2.907 688 T HA 0.447 4.799 4.350 0.004 0.000 0.284 688 T C -1.615 173.234 174.700 0.247 0.000 1.004 688 T CA -1.925 60.299 62.100 0.207 0.000 1.063 688 T CB 1.501 70.448 68.868 0.132 0.000 0.992 688 T HN -0.047 nan 8.240 nan 0.000 0.483 689 P HA 0.018 nan 4.420 nan 0.000 0.237 689 P C 1.552 179.016 177.300 0.274 0.000 1.178 689 P CA 0.302 63.554 63.100 0.254 0.000 0.766 689 P CB -0.306 31.506 31.700 0.186 0.000 0.876 690 V N -4.781 115.263 119.914 0.216 0.000 2.788 690 V HA -0.088 4.035 4.120 0.004 0.000 0.251 690 V C 2.271 178.435 176.094 0.116 0.000 1.068 690 V CA 0.592 62.986 62.300 0.157 0.000 1.090 690 V CB -1.996 29.848 31.823 0.035 0.000 0.710 690 V HN -0.112 nan 8.190 nan 0.000 0.467 691 F N 2.435 122.371 119.950 -0.023 0.000 2.095 691 F HA -0.186 4.343 4.527 0.003 0.000 0.298 691 F C 2.232 178.174 175.800 0.238 0.000 1.104 691 F CA 2.480 60.464 58.000 -0.026 0.000 1.232 691 F CB -0.268 38.647 39.000 -0.142 0.000 0.987 691 F HN 0.283 nan 8.300 nan 0.000 0.475 692 H N -1.489 117.912 119.070 0.552 0.000 2.539 692 H HA 0.126 4.684 4.556 0.004 0.000 0.267 692 H C 0.220 175.806 175.328 0.430 0.000 0.982 692 H CA 0.116 56.453 56.048 0.482 0.000 1.146 692 H CB -0.206 29.826 29.762 0.451 0.000 1.382 692 H HN 0.140 nan 8.280 nan 0.000 0.577 693 Q N 2.021 122.100 119.800 0.465 0.000 2.322 693 Q HA 0.111 4.453 4.340 0.004 0.000 0.256 693 Q C -0.602 175.639 176.000 0.401 0.000 0.960 693 Q CA -0.295 55.731 55.803 0.371 0.000 0.934 693 Q CB 0.414 29.333 28.738 0.302 0.000 1.200 693 Q HN 0.364 nan 8.270 nan 0.000 0.435 694 E N 3.483 123.873 120.200 0.317 0.000 2.392 694 E HA 0.199 4.551 4.350 0.004 0.000 0.264 694 E C -0.455 176.292 176.600 0.245 0.000 1.024 694 E CA 0.419 56.967 56.400 0.247 0.000 0.903 694 E CB 0.729 30.558 29.700 0.216 0.000 0.963 694 E HN 0.603 nan 8.360 nan 0.000 0.432 695 M N 2.288 122.036 119.600 0.246 0.000 2.593 695 M HA 0.428 4.910 4.480 0.004 0.000 0.290 695 M C -1.122 175.304 176.300 0.211 0.000 1.244 695 M CA -0.716 54.745 55.300 0.269 0.000 0.857 695 M CB 1.768 34.566 32.600 0.331 0.000 1.738 695 M HN 0.234 nan 8.290 nan 0.000 0.461 696 L N 1.609 122.966 121.223 0.224 0.000 2.333 696 L HA 0.506 4.848 4.340 0.004 0.000 0.280 696 L C -0.653 176.288 176.870 0.118 0.000 1.004 696 L CA -0.435 54.535 54.840 0.216 0.000 0.820 696 L CB 1.730 43.993 42.059 0.341 0.000 1.247 696 L HN 0.715 nan 8.230 nan 0.000 0.416 697 N N 3.222 121.988 118.700 0.110 0.000 2.424 697 N HA 0.521 5.264 4.740 0.004 0.000 0.271 697 N C -1.679 173.889 175.510 0.096 0.000 0.985 697 N CA -0.385 52.666 53.050 -0.000 0.000 0.921 697 N CB 1.183 39.689 38.487 0.032 0.000 1.149 697 N HN 0.485 nan 8.380 nan 0.000 0.492 698 Y N 0.498 120.822 120.300 0.040 0.000 2.638 698 Y HA 0.517 5.070 4.550 0.004 0.000 0.335 698 Y C -1.247 174.664 175.900 0.018 0.000 1.155 698 Y CA -1.333 56.786 58.100 0.031 0.000 1.046 698 Y CB 0.819 39.308 38.460 0.049 0.000 1.303 698 Y HN 0.144 nan 8.280 nan 0.000 0.460 699 R N 2.397 123.029 120.500 0.220 0.000 2.265 699 R HA 0.549 4.891 4.340 0.004 0.000 0.328 699 R C -1.347 175.037 176.300 0.139 0.000 0.969 699 R CA -0.585 55.579 56.100 0.107 0.000 0.832 699 R CB 1.306 31.644 30.300 0.064 0.000 1.139 699 R HN 0.765 nan 8.270 nan 0.000 0.457 700 L N 2.040 123.319 121.223 0.094 0.000 2.331 700 L HA 0.507 4.849 4.340 0.004 0.000 0.275 700 L C 0.759 177.649 176.870 0.032 0.000 1.022 700 L CA -0.767 54.122 54.840 0.081 0.000 0.812 700 L CB 1.997 44.103 42.059 0.079 0.000 1.257 700 L HN 0.600 nan 8.230 nan 0.000 0.435 701 T N -0.814 113.764 114.554 0.040 0.000 2.918 701 T HA 0.586 4.938 4.350 0.004 0.000 0.286 701 T C -2.636 172.103 174.700 0.066 0.000 1.026 701 T CA -2.268 59.847 62.100 0.024 0.000 1.031 701 T CB 1.622 70.508 68.868 0.030 0.000 1.046 701 T HN 0.200 nan 8.240 nan 0.000 0.479 702 P HA 0.275 nan 4.420 nan 0.000 0.268 702 P C -0.540 176.674 177.300 -0.143 0.000 1.208 702 P CA -0.111 62.947 63.100 -0.069 0.000 0.777 702 P CB 0.412 32.056 31.700 -0.094 0.000 0.875 703 S N 0.497 116.066 115.700 -0.218 0.000 2.579 703 S HA 0.652 5.125 4.470 0.004 0.000 0.272 703 S C -1.154 173.228 174.600 -0.365 0.000 1.141 703 S CA -0.856 57.205 58.200 -0.231 0.000 0.843 703 S CB 0.788 63.941 63.200 -0.080 0.000 1.122 703 S HN 0.129 nan 8.310 nan 0.000 0.468 704 F N 1.307 121.235 119.950 -0.037 0.000 2.394 704 F HA 0.611 5.141 4.527 0.004 0.000 0.340 704 F C 0.909 176.717 175.800 0.013 0.000 1.105 704 F CA -0.225 57.767 58.000 -0.012 0.000 1.124 704 F CB 1.177 40.147 39.000 -0.050 0.000 1.145 704 F HN 0.477 nan 8.300 nan 0.000 0.505 705 E N 1.937 122.272 120.200 0.225 0.000 2.312 705 E HA 0.165 4.518 4.350 0.004 0.000 0.267 705 E C -1.469 175.222 176.600 0.153 0.000 0.894 705 E CA -1.003 55.483 56.400 0.143 0.000 0.773 705 E CB 2.386 32.136 29.700 0.084 0.000 1.241 705 E HN 0.521 nan 8.360 nan 0.000 0.432 706 Y N 1.994 122.309 120.300 0.025 0.000 2.379 706 Y HA 0.062 4.614 4.550 0.004 0.000 0.337 706 Y C 0.246 176.139 175.900 -0.012 0.000 1.238 706 Y CA 0.453 58.555 58.100 0.003 0.000 1.405 706 Y CB 0.671 39.122 38.460 -0.015 0.000 1.310 706 Y HN 0.339 nan 8.280 nan 0.000 0.569 707 Q N 5.709 125.165 119.800 -0.574 0.000 2.421 707 Q HA 0.576 4.918 4.340 0.004 0.000 0.280 707 Q C -3.066 172.584 176.000 -0.583 0.000 1.085 707 Q CA -2.622 52.959 55.803 -0.369 0.000 0.807 707 Q CB 2.512 31.103 28.738 -0.246 0.000 1.405 707 Q HN 0.307 nan 8.270 nan 0.000 0.419 708 P HA 0.009 nan 4.420 nan 0.000 0.272 708 P C -0.690 176.308 177.300 -0.503 0.000 1.223 708 P CA -0.051 62.881 63.100 -0.279 0.000 0.784 708 P CB 0.463 32.063 31.700 -0.166 0.000 0.923 709 D N 3.141 123.168 120.400 -0.621 0.000 2.488 709 D HA -0.016 4.626 4.640 0.004 0.000 0.238 709 D C -1.086 174.542 176.300 -1.121 0.000 1.138 709 D CA -0.773 52.580 54.000 -1.078 0.000 0.873 709 D CB 0.182 39.937 40.800 -1.741 0.000 1.183 709 D HN 0.304 nan 8.370 nan 0.000 0.458 710 P HA -0.076 nan 4.420 nan 0.000 0.225 710 P C 1.386 178.129 177.300 -0.928 0.000 1.156 710 P CA 0.722 63.203 63.100 -1.031 0.000 0.787 710 P CB -0.117 30.744 31.700 -1.398 0.000 0.802 711 W N 0.612 121.437 121.300 -0.792 0.000 2.468 711 W HA 0.025 4.688 4.660 0.004 0.000 0.262 711 W C 1.308 177.831 176.519 0.007 0.000 1.241 711 W CA 0.407 57.617 57.345 -0.225 0.000 1.232 711 W CB -2.136 27.390 29.460 0.111 0.000 1.124 711 W HN -0.170 nan 8.180 nan 0.000 0.597 712 N N 0.463 119.003 118.700 -0.268 0.000 2.354 712 N HA -0.081 4.661 4.740 0.004 0.000 0.179 712 N C 1.658 177.142 175.510 -0.044 0.000 1.021 712 N CA 2.299 55.292 53.050 -0.095 0.000 0.887 712 N CB -0.419 37.944 38.487 -0.207 0.000 0.974 712 N HN 0.527 nan 8.380 nan 0.000 0.437 713 T N -3.602 110.887 114.554 -0.108 0.000 2.964 713 T HA 0.040 4.393 4.350 0.004 0.000 0.249 713 T C 0.678 175.360 174.700 -0.030 0.000 1.000 713 T CA -0.227 61.830 62.100 -0.073 0.000 0.992 713 T CB -0.282 68.511 68.868 -0.125 0.000 1.087 713 T HN 0.076 nan 8.240 nan 0.000 0.489 714 H N 1.752 120.740 119.070 -0.136 0.000 3.034 714 H HA 0.351 4.909 4.556 0.004 0.000 0.324 714 H C -0.493 174.767 175.328 -0.114 0.000 1.015 714 H CA 0.022 55.971 56.048 -0.165 0.000 1.429 714 H CB 0.316 29.942 29.762 -0.227 0.000 1.429 714 H HN 0.070 nan 8.280 nan 0.000 0.585 715 V N 7.598 127.108 119.914 -0.674 0.000 2.372 715 V HA -0.012 4.110 4.120 0.004 0.000 0.261 715 V C -0.244 175.438 176.094 -0.687 0.000 1.055 715 V CA -0.326 61.706 62.300 -0.445 0.000 0.930 715 V CB -0.551 31.111 31.823 -0.268 0.000 1.031 715 V HN 0.744 nan 8.190 nan 0.000 0.479 716 W N 5.899 127.047 121.300 -0.254 0.000 2.251 716 W HA 0.252 4.914 4.660 0.004 0.000 0.327 716 W C 1.461 177.953 176.519 -0.046 0.000 1.361 716 W CA -0.463 56.850 57.345 -0.052 0.000 1.234 716 W CB 0.673 30.190 29.460 0.095 0.000 1.212 716 W HN 0.444 nan 8.180 nan 0.000 0.557 717 K N 2.453 122.977 120.400 0.208 0.000 2.076 717 K HA 0.254 4.576 4.320 0.004 0.000 0.204 717 K C 1.029 177.720 176.600 0.151 0.000 1.051 717 K CA 1.098 57.459 56.287 0.123 0.000 0.949 717 K CB -0.382 32.167 32.500 0.081 0.000 0.726 717 K HN 0.738 nan 8.250 nan 0.000 0.443 718 G N 0.000 108.934 108.800 0.223 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 45.188 45.100 0.146 0.000 0.502 718 G HN 0.000 nan 8.290 nan 0.000 0.925