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 1p6i_1_A DATA FIRST_RESID 299 DATA SEQUENCE RFLKVKNWET DVVLTDTLHL KSTLETGCTE HICMGSIMLP XXXXXXXXXX DATA SEQUENCE XTKDQLFPLA KEFLDQYYSS IKRFGSKAHM DRLEEVNKEI ESTSTYQLKD DATA SEQUENCE TELIYGAKHA WRNASRCVGR IQWSKLQVFD ARDCTTAHGM FNYICNHVKY DATA SEQUENCE ATNKGNLRSA ITIFPQRTDG KHDFRVWNSQ LIRYAGYKQP DGSTLGDPAN DATA SEQUENCE VQFTEICIQQ GWKAPRGRFD VLPLLLQANG NDPELFQIPP ELVLEVPIRH DATA SEQUENCE PKFDWFKDLG LKWYGLPAVS NMLLEIGGLE FSACPFSGWY MGTEIGVRDY DATA SEQUENCE CDNSRYNILE EVAKKMDLDM RKTSSLWKDQ ALVEINIAVL YSFQSDKVTI DATA SEQUENCE VDHHSATESF IKHMENEYRC RGGCPADWVW IVPPMSGSIT PVFHQEMLNY DATA SEQUENCE RLTPSFEYQP DPWNTHVW 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 0.000 176.448 176.300 0.246 0.000 0.893 299 R CA 0.000 56.247 56.100 0.245 0.000 0.921 299 R CB 0.000 30.411 30.300 0.185 0.000 0.687 300 F N 2.718 122.727 119.950 0.098 0.000 2.308 300 F HA 0.432 4.610 4.527 -0.582 0.000 0.370 300 F C 0.001 175.847 175.800 0.077 0.000 1.100 300 F CA -0.546 57.526 58.000 0.120 0.000 1.108 300 F CB 0.939 39.977 39.000 0.063 0.000 1.293 300 F HN 0.124 nan 8.300 nan 0.000 0.478 301 L N 3.840 125.149 121.223 0.143 0.000 2.418 301 L HA 0.427 4.417 4.340 -0.583 0.000 0.265 301 L C 0.107 177.024 176.870 0.078 0.000 1.143 301 L CA -0.517 54.336 54.840 0.020 0.000 0.809 301 L CB 0.905 42.841 42.059 -0.205 0.000 1.124 301 L HN 0.464 nan 8.230 nan 0.000 0.456 302 K N 1.616 122.049 120.400 0.056 0.000 2.316 302 K HA 0.643 4.613 4.320 -0.583 0.000 0.251 302 K C -1.247 175.366 176.600 0.021 0.000 0.934 302 K CA -0.764 55.552 56.287 0.048 0.000 0.802 302 K CB 2.762 35.276 32.500 0.024 0.000 1.171 302 K HN 0.413 nan 8.250 nan 0.000 0.426 303 V N -0.649 119.253 119.914 -0.019 0.000 2.487 303 V HA 0.554 4.325 4.120 -0.583 0.000 0.298 303 V C -0.739 175.291 176.094 -0.107 0.000 1.028 303 V CA -0.841 61.440 62.300 -0.031 0.000 0.860 303 V CB 1.498 33.312 31.823 -0.016 0.000 0.991 303 V HN 0.757 nan 8.190 nan 0.000 0.427 304 K N 3.893 124.237 120.400 -0.094 0.000 2.203 304 K HA 0.459 4.429 4.320 -0.583 0.000 0.251 304 K C -0.778 175.709 176.600 -0.189 0.000 0.944 304 K CA -0.724 55.419 56.287 -0.239 0.000 0.829 304 K CB 1.704 33.920 32.500 -0.474 0.000 1.125 304 K HN 0.896 nan 8.250 nan 0.000 0.430 305 N N 4.003 122.584 118.700 -0.198 0.000 2.469 305 N HA 0.092 4.483 4.740 -0.583 0.000 0.253 305 N C -0.336 175.121 175.510 -0.090 0.000 0.970 305 N CA -0.377 52.664 53.050 -0.014 0.000 0.940 305 N CB 0.445 38.943 38.487 0.019 0.000 1.128 305 N HN 0.662 nan 8.380 nan 0.000 0.503 306 W N 2.025 123.399 121.300 0.123 0.000 2.961 306 W HA 0.099 4.410 4.660 -0.583 0.000 0.240 306 W C 1.939 178.508 176.519 0.083 0.000 1.305 306 W CA -0.096 57.316 57.345 0.112 0.000 1.465 306 W CB 0.298 29.847 29.460 0.149 0.000 1.135 306 W HN 0.643 nan 8.180 nan 0.000 0.688 307 E N -0.328 119.991 120.200 0.197 0.000 2.251 307 E HA -0.082 3.919 4.350 -0.583 0.000 0.194 307 E C 1.698 178.303 176.600 0.009 0.000 0.964 307 E CA 1.540 57.955 56.400 0.024 0.000 0.868 307 E CB 0.233 29.869 29.700 -0.106 0.000 0.828 307 E HN 0.222 nan 8.360 nan 0.000 0.481 308 T N -2.870 111.688 114.554 0.007 0.000 3.040 308 T HA 0.140 4.140 4.350 -0.583 0.000 0.266 308 T C 0.379 175.042 174.700 -0.062 0.000 1.005 308 T CA 0.223 62.310 62.100 -0.022 0.000 0.906 308 T CB 0.414 69.274 68.868 -0.014 0.000 1.082 308 T HN 0.014 nan 8.240 nan 0.000 0.531 309 D N 0.239 120.573 120.400 -0.109 0.000 3.006 309 D HA -0.140 4.150 4.640 -0.583 0.000 0.208 309 D C 0.094 176.283 176.300 -0.185 0.000 1.116 309 D CA 0.672 54.558 54.000 -0.189 0.000 0.998 309 D CB -1.678 39.041 40.800 -0.134 0.000 1.124 309 D HN 0.443 nan 8.370 nan 0.000 0.413 310 V N 1.409 121.241 119.914 -0.136 0.000 2.540 310 V HA 0.066 3.836 4.120 -0.583 0.000 0.297 310 V C 0.864 176.859 176.094 -0.166 0.000 1.024 310 V CA 0.236 62.460 62.300 -0.126 0.000 1.105 310 V CB 1.453 33.219 31.823 -0.096 0.000 0.938 310 V HN -0.062 nan 8.190 nan 0.000 0.482 311 V N 7.128 126.950 119.914 -0.154 0.000 2.513 311 V HA 0.538 4.308 4.120 -0.583 0.000 0.299 311 V C -0.110 175.895 176.094 -0.148 0.000 1.035 311 V CA -0.560 61.644 62.300 -0.160 0.000 0.889 311 V CB 1.752 33.494 31.823 -0.135 0.000 0.988 311 V HN 0.623 nan 8.190 nan 0.000 0.440 312 L N 3.205 124.309 121.223 -0.198 0.000 2.362 312 L HA 0.625 4.616 4.340 -0.583 0.000 0.271 312 L C -0.088 176.752 176.870 -0.050 0.000 1.002 312 L CA -0.450 54.256 54.840 -0.222 0.000 0.818 312 L CB 2.537 44.178 42.059 -0.696 0.000 1.298 312 L HN 0.533 nan 8.230 nan 0.000 0.420 313 T N 0.471 115.103 114.554 0.129 0.000 2.795 313 T HA 0.212 4.212 4.350 -0.583 0.000 0.282 313 T C -0.697 174.229 174.700 0.377 0.000 0.980 313 T CA -0.369 61.863 62.100 0.220 0.000 1.012 313 T CB 1.347 70.333 68.868 0.196 0.000 0.936 313 T HN 0.432 nan 8.240 nan 0.000 0.457 314 D N 1.925 122.524 120.400 0.332 0.000 2.344 314 D HA 0.268 4.558 4.640 -0.583 0.000 0.239 314 D C 0.744 177.148 176.300 0.174 0.000 1.064 314 D CA -0.417 53.734 54.000 0.253 0.000 0.829 314 D CB 1.666 42.636 40.800 0.284 0.000 1.129 314 D HN 0.635 nan 8.370 nan 0.000 0.506 315 T N 0.844 115.403 114.554 0.008 0.000 2.958 315 T HA 0.060 4.061 4.350 -0.583 0.000 0.256 315 T C 2.063 176.564 174.700 -0.333 0.000 0.983 315 T CA -0.251 61.703 62.100 -0.243 0.000 0.924 315 T CB -0.015 68.664 68.868 -0.314 0.000 1.136 315 T HN 0.340 nan 8.240 nan 0.000 0.506 316 L N 2.308 123.409 121.223 -0.204 0.000 2.081 316 L HA -0.182 3.808 4.340 -0.583 0.000 0.212 316 L C 3.065 179.698 176.870 -0.396 0.000 1.080 316 L CA 2.174 56.884 54.840 -0.217 0.000 0.754 316 L CB -0.504 41.500 42.059 -0.090 0.000 0.893 316 L HN 0.585 nan 8.230 nan 0.000 0.433 317 H N -0.421 118.213 119.070 -0.727 0.000 2.457 317 H HA -0.193 4.013 4.556 -0.583 0.000 0.297 317 H C 1.944 176.919 175.328 -0.588 0.000 1.092 317 H CA 1.122 56.443 56.048 -1.211 0.000 1.309 317 H CB -0.813 28.237 29.762 -1.187 0.000 1.382 317 H HN 0.408 nan 8.280 nan 0.000 0.535 318 L N 0.453 120.992 121.223 -1.140 0.000 2.549 318 L HA -0.066 3.924 4.340 -0.583 0.000 0.229 318 L C 1.765 178.384 176.870 -0.418 0.000 1.158 318 L CA 0.992 55.359 54.840 -0.788 0.000 0.842 318 L CB -0.122 41.490 42.059 -0.745 0.000 0.952 318 L HN 0.238 nan 8.230 nan 0.000 0.452 319 K N -1.036 119.155 120.400 -0.348 0.000 2.358 319 K HA 0.108 4.079 4.320 -0.583 0.000 0.200 319 K C 0.851 177.374 176.600 -0.128 0.000 1.030 319 K CA -0.139 56.030 56.287 -0.196 0.000 1.097 319 K CB 0.727 33.135 32.500 -0.155 0.000 0.862 319 K HN 0.022 nan 8.250 nan 0.000 0.534 320 S N 0.457 116.062 115.700 -0.159 0.000 2.568 320 S HA 0.003 4.124 4.470 -0.583 0.000 0.282 320 S C 1.000 175.579 174.600 -0.034 0.000 1.338 320 S CA 0.310 58.481 58.200 -0.048 0.000 1.045 320 S CB 1.038 64.217 63.200 -0.035 0.000 0.873 320 S HN 0.234 nan 8.310 nan 0.000 0.516 321 T N 3.673 118.229 114.554 0.003 0.000 3.010 321 T HA 0.336 4.336 4.350 -0.583 0.000 0.252 321 T C 0.301 175.009 174.700 0.013 0.000 0.963 321 T CA -0.152 61.948 62.100 0.000 0.000 0.952 321 T CB -0.195 68.675 68.868 0.003 0.000 1.182 321 T HN 0.546 nan 8.240 nan 0.000 0.495 322 L N 2.348 123.586 121.223 0.025 0.000 2.421 322 L HA 0.515 4.505 4.340 -0.583 0.000 0.263 322 L C 0.265 177.157 176.870 0.037 0.000 1.122 322 L CA -0.793 54.063 54.840 0.027 0.000 0.804 322 L CB 0.790 42.862 42.059 0.023 0.000 1.150 322 L HN 0.221 nan 8.230 nan 0.000 0.457 323 E N -0.280 119.940 120.200 0.033 0.000 2.373 323 E HA 0.063 4.063 4.350 -0.583 0.000 0.263 323 E C 0.460 177.087 176.600 0.046 0.000 1.073 323 E CA 0.110 56.533 56.400 0.038 0.000 0.894 323 E CB 1.107 30.827 29.700 0.032 0.000 1.008 323 E HN 0.716 nan 8.360 nan 0.000 0.420 324 T N -1.173 113.413 114.554 0.053 0.000 3.037 324 T HA 0.231 4.231 4.350 -0.583 0.000 0.252 324 T C 1.369 176.098 174.700 0.049 0.000 1.073 324 T CA 0.370 62.503 62.100 0.056 0.000 1.091 324 T CB 0.286 69.196 68.868 0.071 0.000 0.935 324 T HN 0.747 nan 8.240 nan 0.000 0.488 325 G N 0.301 109.128 108.800 0.045 0.000 2.238 325 G HA2 -0.215 3.396 3.960 -0.583 0.000 0.217 325 G HA3 -0.215 3.396 3.960 -0.583 0.000 0.217 325 G C 0.290 175.217 174.900 0.044 0.000 0.996 325 G CA -0.220 44.907 45.100 0.044 0.000 0.632 325 G HN 0.734 nan 8.290 nan 0.000 0.503 326 C N 1.303 120.629 119.300 0.044 0.000 2.347 326 C HA 0.947 5.057 4.460 -0.583 0.000 0.366 326 C C 0.996 176.008 174.990 0.036 0.000 1.241 326 C CA 0.597 59.639 59.018 0.040 0.000 2.360 326 C CB 1.056 28.818 27.740 0.038 0.000 2.290 326 C HN 1.057 nan 8.230 nan 0.000 0.587 327 T N -2.341 112.232 114.554 0.033 0.000 2.778 327 T HA 0.359 4.360 4.350 -0.583 0.000 0.293 327 T C 0.235 174.926 174.700 -0.016 0.000 1.144 327 T CA -0.542 61.573 62.100 0.024 0.000 1.010 327 T CB 1.043 69.948 68.868 0.063 0.000 1.325 327 T HN 0.636 nan 8.240 nan 0.000 0.515 328 E N -0.519 119.629 120.200 -0.087 0.000 2.338 328 E HA -0.085 3.916 4.350 -0.583 0.000 0.197 328 E C 1.263 177.689 176.600 -0.290 0.000 1.007 328 E CA 0.716 56.993 56.400 -0.205 0.000 0.849 328 E CB -0.082 29.436 29.700 -0.302 0.000 0.774 328 E HN 0.522 nan 8.360 nan 0.000 0.506 329 H N -1.040 118.037 119.070 0.011 0.000 2.639 329 H HA 0.314 4.521 4.556 -0.583 0.000 0.267 329 H C 0.423 175.756 175.328 0.008 0.000 0.958 329 H CA 0.325 56.379 56.048 0.009 0.000 1.221 329 H CB 1.279 31.046 29.762 0.009 0.000 1.446 329 H HN 0.072 nan 8.280 nan 0.000 0.512 330 I N 0.594 121.228 120.570 0.107 0.000 2.644 330 I HA 0.170 3.991 4.170 -0.583 0.000 0.291 330 I C -1.115 175.028 176.117 0.043 0.000 1.180 330 I CA -0.720 60.621 61.300 0.069 0.000 1.040 330 I CB 2.114 40.156 38.000 0.070 0.000 1.255 330 I HN 0.019 nan 8.210 nan 0.000 0.422 331 C N 7.924 127.242 119.300 0.031 0.000 2.307 331 C HA 0.516 4.626 4.460 -0.583 0.000 0.340 331 C C 0.844 175.854 174.990 0.033 0.000 1.275 331 C CA -0.515 58.519 59.018 0.026 0.000 1.811 331 C CB 0.411 28.158 27.740 0.010 0.000 2.372 331 C HN 0.822 nan 8.230 nan 0.000 0.531 332 M N 5.043 124.667 119.600 0.041 0.000 2.655 332 M HA 0.185 4.315 4.480 -0.583 0.000 0.311 332 M C 1.793 178.130 176.300 0.062 0.000 1.229 332 M CA 0.082 55.412 55.300 0.049 0.000 0.972 332 M CB -0.160 32.470 32.600 0.050 0.000 1.366 332 M HN 1.016 nan 8.290 nan 0.000 0.500 333 G N 1.331 110.166 108.800 0.059 0.000 2.499 333 G HA2 -0.211 3.399 3.960 -0.583 0.000 0.221 333 G HA3 -0.211 3.399 3.960 -0.583 0.000 0.221 333 G C 1.395 176.365 174.900 0.116 0.000 1.109 333 G CA 1.472 46.620 45.100 0.080 0.000 0.749 333 G HN 0.589 nan 8.290 nan 0.000 0.568 334 S N -0.496 115.267 115.700 0.104 0.000 2.557 334 S HA 0.382 4.503 4.470 -0.583 0.000 0.223 334 S C 0.535 175.214 174.600 0.131 0.000 0.969 334 S CA -0.628 57.651 58.200 0.131 0.000 0.927 334 S CB 0.179 63.438 63.200 0.099 0.000 0.806 334 S HN 0.005 nan 8.310 nan 0.000 0.489 335 I N 2.770 123.408 120.570 0.113 0.000 2.352 335 I HA 0.246 4.066 4.170 -0.583 0.000 0.290 335 I C 1.565 177.759 176.117 0.129 0.000 1.036 335 I CA -0.164 61.196 61.300 0.100 0.000 1.336 335 I CB 0.475 38.519 38.000 0.072 0.000 1.407 335 I HN 0.295 nan 8.210 nan 0.000 0.497 336 M N 5.843 125.527 119.600 0.140 0.000 2.159 336 M HA -0.068 4.063 4.480 -0.583 0.000 0.263 336 M C 0.377 176.724 176.300 0.079 0.000 1.063 336 M CA 1.777 57.179 55.300 0.171 0.000 1.110 336 M CB -0.050 32.645 32.600 0.159 0.000 1.374 336 M HN 0.396 nan 8.290 nan 0.000 0.411 337 L N 0.364 121.607 121.223 0.032 0.000 2.488 337 L HA 0.378 4.369 4.340 -0.583 0.000 0.250 337 L C -2.217 174.679 176.870 0.043 0.000 1.280 337 L CA -1.587 53.263 54.840 0.016 0.000 0.929 337 L CB 0.111 42.124 42.059 -0.077 0.000 1.200 337 L HN -0.024 nan 8.230 nan 0.000 0.495 351 K N 0.792 121.223 120.400 0.052 0.000 2.147 351 K HA -0.125 3.845 4.320 -0.583 0.000 0.205 351 K C 1.046 177.697 176.600 0.086 0.000 1.049 351 K CA 1.486 57.815 56.287 0.070 0.000 0.936 351 K CB 0.032 32.560 32.500 0.046 0.000 0.722 351 K HN 0.459 nan 8.250 nan 0.000 0.446 352 D N 0.990 121.429 120.400 0.064 0.000 2.144 352 D HA -0.128 4.162 4.640 -0.583 0.000 0.200 352 D C 1.885 178.235 176.300 0.084 0.000 0.978 352 D CA 1.176 55.218 54.000 0.070 0.000 0.833 352 D CB -0.049 40.778 40.800 0.045 0.000 0.961 352 D HN 0.312 nan 8.370 nan 0.000 0.470 353 Q N -0.359 119.482 119.800 0.069 0.000 2.187 353 Q HA -0.002 3.989 4.340 -0.583 0.000 0.199 353 Q C 1.983 178.028 176.000 0.074 0.000 0.957 353 Q CA 0.263 56.102 55.803 0.060 0.000 0.857 353 Q CB 0.095 28.858 28.738 0.042 0.000 0.929 353 Q HN 0.159 nan 8.270 nan 0.000 0.453 354 L N 0.001 121.284 121.223 0.101 0.000 2.044 354 L HA -0.086 3.905 4.340 -0.583 0.000 0.205 354 L C 1.988 178.940 176.870 0.136 0.000 1.075 354 L CA 1.570 56.488 54.840 0.131 0.000 0.747 354 L CB -0.597 41.561 42.059 0.166 0.000 0.903 354 L HN 0.114 nan 8.230 nan 0.000 0.435 355 F N 1.799 121.762 119.950 0.023 0.000 2.171 355 F HA -0.074 4.104 4.527 -0.583 0.000 0.300 355 F C -0.579 175.225 175.800 0.007 0.000 1.090 355 F CA 1.480 59.472 58.000 -0.014 0.000 1.293 355 F CB -1.525 37.458 39.000 -0.029 0.000 1.013 355 F HN 0.201 nan 8.300 nan 0.000 0.486 356 P HA -0.188 nan 4.420 nan 0.000 0.217 356 P C 2.087 179.313 177.300 -0.123 0.000 1.150 356 P CA 1.699 64.739 63.100 -0.099 0.000 0.832 356 P CB -0.191 31.519 31.700 0.016 0.000 0.787 357 L N -0.416 120.775 121.223 -0.053 0.000 2.027 357 L HA -0.115 3.875 4.340 -0.583 0.000 0.206 357 L C 2.886 179.759 176.870 0.006 0.000 1.074 357 L CA 1.638 56.477 54.840 -0.002 0.000 0.745 357 L CB -1.332 40.748 42.059 0.034 0.000 0.898 357 L HN -0.061 nan 8.230 nan 0.000 0.433 358 A N 0.161 122.941 122.820 -0.066 0.000 1.902 358 A HA -0.266 3.704 4.320 -0.583 0.000 0.217 358 A C 2.401 179.881 177.584 -0.173 0.000 1.181 358 A CA 2.061 54.051 52.037 -0.080 0.000 0.623 358 A CB -0.487 18.289 19.000 -0.372 0.000 0.818 358 A HN 0.330 nan 8.150 nan 0.000 0.443 359 K N -0.206 119.898 120.400 -0.493 0.000 2.032 359 K HA -0.237 3.733 4.320 -0.583 0.000 0.209 359 K C 2.125 178.665 176.600 -0.100 0.000 1.048 359 K CA 1.799 57.835 56.287 -0.418 0.000 0.927 359 K CB -0.225 31.913 32.500 -0.602 0.000 0.712 359 K HN 0.643 nan 8.250 nan 0.000 0.441 360 E N -0.296 119.875 120.200 -0.048 0.000 2.070 360 E HA -0.249 3.752 4.350 -0.583 0.000 0.197 360 E C 1.915 178.586 176.600 0.119 0.000 1.004 360 E CA 1.507 57.934 56.400 0.046 0.000 0.805 360 E CB -0.278 29.451 29.700 0.048 0.000 0.744 360 E HN 0.366 nan 8.360 nan 0.000 0.451 361 F N 1.395 121.350 119.950 0.009 0.000 2.051 361 F HA -0.148 4.030 4.527 -0.582 0.000 0.296 361 F C 2.007 177.850 175.800 0.072 0.000 1.122 361 F CA 1.553 59.587 58.000 0.057 0.000 1.201 361 F CB -0.544 38.500 39.000 0.073 0.000 0.978 361 F HN 0.010 nan 8.300 nan 0.000 0.472 362 L N 0.100 121.240 121.223 -0.137 0.000 2.079 362 L HA -0.257 3.733 4.340 -0.583 0.000 0.210 362 L C 2.219 179.043 176.870 -0.077 0.000 1.081 362 L CA 1.535 56.289 54.840 -0.143 0.000 0.752 362 L CB -0.955 41.151 42.059 0.079 0.000 0.896 362 L HN 0.147 nan 8.230 nan 0.000 0.433 363 D N -0.103 120.303 120.400 0.009 0.000 2.097 363 D HA -0.228 4.062 4.640 -0.583 0.000 0.195 363 D C 2.283 178.640 176.300 0.094 0.000 0.989 363 D CA 1.625 55.706 54.000 0.134 0.000 0.827 363 D CB -0.250 40.748 40.800 0.331 0.000 0.966 363 D HN 0.549 nan 8.370 nan 0.000 0.456 364 Q N -0.515 119.271 119.800 -0.023 0.000 2.167 364 Q HA -0.208 3.782 4.340 -0.583 0.000 0.202 364 Q C 2.199 178.026 176.000 -0.290 0.000 0.970 364 Q CA 0.960 56.712 55.803 -0.086 0.000 0.855 364 Q CB -0.651 28.082 28.738 -0.008 0.000 0.911 364 Q HN 0.365 nan 8.270 nan 0.000 0.438 365 Y N 0.880 120.760 120.300 -0.700 0.000 2.114 365 Y HA -0.245 3.956 4.550 -0.582 0.000 0.284 365 Y C 1.585 177.015 175.900 -0.784 0.000 1.143 365 Y CA 1.528 58.928 58.100 -1.167 0.000 1.135 365 Y CB -0.616 37.015 38.460 -1.382 0.000 0.980 365 Y HN 0.079 nan 8.280 nan 0.000 0.499 366 Y N -0.620 119.251 120.300 -0.714 0.000 2.352 366 Y HA -0.182 4.019 4.550 -0.583 0.000 0.292 366 Y C 3.057 178.736 175.900 -0.369 0.000 1.136 366 Y CA 1.671 59.374 58.100 -0.662 0.000 1.227 366 Y CB -0.663 37.333 38.460 -0.774 0.000 0.991 366 Y HN 0.236 nan 8.280 nan 0.000 0.545 367 S N -0.546 115.103 115.700 -0.085 0.000 2.383 367 S HA -0.180 3.940 4.470 -0.583 0.000 0.227 367 S C 2.301 176.812 174.600 -0.149 0.000 1.026 367 S CA 1.434 59.614 58.200 -0.033 0.000 0.981 367 S CB -0.568 62.569 63.200 -0.106 0.000 0.818 367 S HN 0.574 nan 8.310 nan 0.000 0.472 368 S N 1.834 117.381 115.700 -0.256 0.000 2.423 368 S HA 0.009 4.129 4.470 -0.583 0.000 0.231 368 S C 1.587 176.052 174.600 -0.224 0.000 1.014 368 S CA 0.865 58.957 58.200 -0.180 0.000 0.965 368 S CB -0.894 62.245 63.200 -0.101 0.000 0.785 368 S HN 0.811 nan 8.310 nan 0.000 0.495 369 I N -2.283 118.043 120.570 -0.406 0.000 3.884 369 I HA 0.447 4.267 4.170 -0.583 0.000 0.330 369 I C -0.087 175.915 176.117 -0.192 0.000 1.451 369 I CA -0.687 60.406 61.300 -0.346 0.000 1.165 369 I CB -0.596 37.052 38.000 -0.587 0.000 1.097 369 I HN -0.023 nan 8.210 nan 0.000 0.404 370 K N 1.681 122.008 120.400 -0.121 0.000 3.077 370 K HA -0.149 3.822 4.320 -0.583 0.000 0.264 370 K C 0.042 176.641 176.600 -0.001 0.000 1.008 370 K CA 0.377 56.640 56.287 -0.041 0.000 0.740 370 K CB -0.861 31.618 32.500 -0.034 0.000 1.273 370 K HN 0.452 nan 8.250 nan 0.000 0.477 371 R N 0.026 120.540 120.500 0.023 0.000 2.637 371 R HA 0.148 4.139 4.340 -0.583 0.000 0.446 371 R C -0.527 175.864 176.300 0.151 0.000 1.024 371 R CA -0.420 55.736 56.100 0.092 0.000 1.080 371 R CB -0.010 30.369 30.300 0.131 0.000 1.421 371 R HN 0.149 nan 8.270 nan 0.000 0.593 372 F N 1.267 121.231 119.950 0.023 0.000 2.538 372 F HA 0.297 4.474 4.527 -0.583 0.000 0.371 372 F C 1.445 177.338 175.800 0.155 0.000 1.087 372 F CA 1.508 59.560 58.000 0.087 0.000 1.250 372 F CB 0.811 39.823 39.000 0.021 0.000 1.110 372 F HN 0.566 nan 8.300 nan 0.000 0.570 373 G N 3.442 112.064 108.800 -0.296 0.000 2.160 373 G HA2 -0.259 3.351 3.960 -0.583 0.000 0.251 373 G HA3 -0.259 3.351 3.960 -0.583 0.000 0.251 373 G C 0.113 174.915 174.900 -0.163 0.000 1.008 373 G CA 0.376 45.284 45.100 -0.321 0.000 0.724 373 G HN 1.126 nan 8.290 nan 0.000 0.514 374 S N -1.393 114.245 115.700 -0.102 0.000 2.707 374 S HA 0.643 4.763 4.470 -0.583 0.000 0.276 374 S C 1.342 175.863 174.600 -0.131 0.000 1.179 374 S CA 0.258 58.414 58.200 -0.073 0.000 0.992 374 S CB 1.980 65.176 63.200 -0.007 0.000 1.030 374 S HN 0.367 nan 8.310 nan 0.000 0.554 375 K N 0.229 120.574 120.400 -0.092 0.000 2.057 375 K HA -0.053 3.918 4.320 -0.583 0.000 0.206 375 K C 2.241 178.776 176.600 -0.109 0.000 1.050 375 K CA 1.183 57.410 56.287 -0.100 0.000 0.935 375 K CB -0.893 31.571 32.500 -0.060 0.000 0.715 375 K HN 0.742 nan 8.250 nan 0.000 0.439 376 A N 0.744 123.524 122.820 -0.067 0.000 1.908 376 A HA -0.259 3.711 4.320 -0.583 0.000 0.218 376 A C 2.035 179.472 177.584 -0.244 0.000 1.181 376 A CA 1.938 53.954 52.037 -0.035 0.000 0.627 376 A CB -1.024 18.041 19.000 0.107 0.000 0.818 376 A HN 0.651 nan 8.150 nan 0.000 0.445 377 H N -1.422 117.254 119.070 -0.657 0.000 2.270 377 H HA -0.147 4.059 4.556 -0.583 0.000 0.299 377 H C 2.094 177.033 175.328 -0.649 0.000 1.077 377 H CA 1.581 56.885 56.048 -1.241 0.000 1.294 377 H CB -0.077 29.110 29.762 -0.959 0.000 1.371 377 H HN 0.339 nan 8.280 nan 0.000 0.491 378 M N 1.063 120.406 119.600 -0.428 0.000 2.108 378 M HA -0.157 3.974 4.480 -0.583 0.000 0.261 378 M C 1.759 177.942 176.300 -0.195 0.000 1.066 378 M CA 1.165 56.251 55.300 -0.356 0.000 1.107 378 M CB -0.946 31.482 32.600 -0.286 0.000 1.356 378 M HN 0.343 nan 8.290 nan 0.000 0.406 379 D N -0.044 120.267 120.400 -0.148 0.000 2.088 379 D HA -0.188 4.103 4.640 -0.583 0.000 0.191 379 D C 2.082 178.355 176.300 -0.044 0.000 0.992 379 D CA 1.487 55.441 54.000 -0.076 0.000 0.831 379 D CB -0.390 40.383 40.800 -0.045 0.000 0.973 379 D HN 0.142 nan 8.370 nan 0.000 0.447 380 R N 0.667 121.146 120.500 -0.035 0.000 2.103 380 R HA -0.141 3.849 4.340 -0.583 0.000 0.242 380 R C 2.183 178.509 176.300 0.043 0.000 1.142 380 R CA 0.970 57.096 56.100 0.044 0.000 0.960 380 R CB -1.108 29.276 30.300 0.140 0.000 0.858 380 R HN 0.202 nan 8.270 nan 0.000 0.439 381 L N 0.635 121.860 121.223 0.004 0.000 2.042 381 L HA -0.120 3.870 4.340 -0.583 0.000 0.210 381 L C 2.124 179.068 176.870 0.124 0.000 1.076 381 L CA 2.292 57.177 54.840 0.074 0.000 0.749 381 L CB -0.765 41.291 42.059 -0.005 0.000 0.893 381 L HN 0.320 nan 8.230 nan 0.000 0.432 382 E N -0.339 119.869 120.200 0.015 0.000 2.107 382 E HA -0.238 3.762 4.350 -0.583 0.000 0.191 382 E C 2.132 178.719 176.600 -0.022 0.000 0.982 382 E CA 1.448 57.830 56.400 -0.030 0.000 0.809 382 E CB -0.192 29.472 29.700 -0.061 0.000 0.756 382 E HN 0.618 nan 8.360 nan 0.000 0.459 383 E N -0.371 119.832 120.200 0.005 0.000 2.058 383 E HA -0.165 3.836 4.350 -0.583 0.000 0.194 383 E C 1.954 178.571 176.600 0.029 0.000 0.997 383 E CA 1.685 58.095 56.400 0.018 0.000 0.801 383 E CB 0.012 29.735 29.700 0.038 0.000 0.746 383 E HN 0.195 nan 8.360 nan 0.000 0.450 384 V N 2.163 122.102 119.914 0.042 0.000 2.427 384 V HA -0.247 3.523 4.120 -0.583 0.000 0.248 384 V C 2.478 178.588 176.094 0.027 0.000 1.051 384 V CA 1.808 64.106 62.300 -0.003 0.000 1.048 384 V CB -0.825 30.909 31.823 -0.150 0.000 0.666 384 V HN 0.403 nan 8.190 nan 0.000 0.456 385 N N 0.606 119.343 118.700 0.061 0.000 2.043 385 N HA -0.203 4.187 4.740 -0.583 0.000 0.193 385 N C 1.899 177.305 175.510 -0.174 0.000 1.037 385 N CA 1.520 54.437 53.050 -0.221 0.000 0.851 385 N CB -0.130 38.036 38.487 -0.536 0.000 1.027 385 N HN 0.265 nan 8.380 nan 0.000 0.422 386 K N 1.283 121.618 120.400 -0.109 0.000 2.097 386 K HA -0.112 3.859 4.320 -0.583 0.000 0.206 386 K C 1.909 178.495 176.600 -0.024 0.000 1.049 386 K CA 0.694 56.938 56.287 -0.072 0.000 0.933 386 K CB -0.385 32.085 32.500 -0.050 0.000 0.717 386 K HN 0.465 nan 8.250 nan 0.000 0.442 387 E N 0.542 120.749 120.200 0.013 0.000 2.051 387 E HA -0.124 3.876 4.350 -0.583 0.000 0.192 387 E C 2.075 178.720 176.600 0.075 0.000 0.991 387 E CA 0.835 57.270 56.400 0.058 0.000 0.799 387 E CB 0.008 29.774 29.700 0.109 0.000 0.748 387 E HN 0.201 nan 8.360 nan 0.000 0.449 388 I N 0.788 121.406 120.570 0.080 0.000 2.179 388 I HA -0.243 3.578 4.170 -0.583 0.000 0.242 388 I C 2.568 178.712 176.117 0.046 0.000 1.088 388 I CA 1.245 62.608 61.300 0.105 0.000 1.357 388 I CB -0.286 37.794 38.000 0.133 0.000 1.051 388 I HN 0.149 nan 8.210 nan 0.000 0.409 389 E N 0.720 120.915 120.200 -0.008 0.000 2.118 389 E HA -0.237 3.763 4.350 -0.583 0.000 0.195 389 E C 2.216 178.812 176.600 -0.008 0.000 0.992 389 E CA 1.921 58.305 56.400 -0.027 0.000 0.804 389 E CB -0.161 29.497 29.700 -0.070 0.000 0.741 389 E HN 0.285 nan 8.360 nan 0.000 0.458 390 S N -1.679 114.021 115.700 0.000 0.000 2.421 390 S HA -0.037 4.083 4.470 -0.583 0.000 0.224 390 S C 1.778 176.388 174.600 0.017 0.000 1.035 390 S CA 1.428 59.631 58.200 0.006 0.000 0.953 390 S CB -0.300 62.903 63.200 0.005 0.000 0.810 390 S HN 0.521 nan 8.310 nan 0.000 0.497 391 T N -1.231 113.343 114.554 0.033 0.000 3.054 391 T HA 0.243 4.243 4.350 -0.583 0.000 0.255 391 T C 0.947 175.670 174.700 0.039 0.000 1.035 391 T CA 1.049 63.170 62.100 0.035 0.000 0.941 391 T CB -0.110 68.786 68.868 0.047 0.000 1.026 391 T HN 0.987 nan 8.240 nan 0.000 0.533 392 S N -1.100 114.628 115.700 0.047 0.000 3.146 392 S HA -0.215 3.906 4.470 -0.583 0.000 0.285 392 S C 0.312 174.958 174.600 0.076 0.000 1.293 392 S CA 1.530 59.761 58.200 0.051 0.000 1.137 392 S CB -2.714 60.503 63.200 0.028 0.000 1.357 392 S HN 1.208 nan 8.310 nan 0.000 0.678 393 T N -0.584 114.036 114.554 0.110 0.000 2.661 393 T HA 0.632 4.632 4.350 -0.583 0.000 0.305 393 T C -1.739 173.120 174.700 0.265 0.000 1.535 393 T CA 0.047 62.236 62.100 0.148 0.000 1.000 393 T CB 0.925 69.797 68.868 0.008 0.000 1.811 393 T HN 1.606 nan 8.240 nan 0.000 0.471 394 Y N -0.735 119.575 120.300 0.017 0.000 2.750 394 Y HA 0.791 4.993 4.550 -0.581 0.000 0.335 394 Y C -1.771 174.147 175.900 0.030 0.000 1.252 394 Y CA -1.242 56.879 58.100 0.036 0.000 1.064 394 Y CB 0.862 39.364 38.460 0.071 0.000 1.321 394 Y HN 0.436 nan 8.280 nan 0.000 0.451 395 Q N 2.186 122.047 119.800 0.102 0.000 2.333 395 Q HA 0.500 4.491 4.340 -0.583 0.000 0.267 395 Q C -1.018 175.057 176.000 0.124 0.000 1.012 395 Q CA -0.787 55.023 55.803 0.011 0.000 0.824 395 Q CB 2.915 31.682 28.738 0.049 0.000 1.290 395 Q HN 0.781 nan 8.270 nan 0.000 0.449 396 L N 2.076 123.334 121.223 0.058 0.000 2.397 396 L HA 0.260 4.250 4.340 -0.583 0.000 0.271 396 L C 0.741 177.659 176.870 0.080 0.000 1.148 396 L CA -0.552 54.366 54.840 0.130 0.000 0.825 396 L CB 0.333 42.446 42.059 0.090 0.000 1.117 396 L HN 0.192 nan 8.230 nan 0.000 0.456 397 K N 1.554 121.994 120.400 0.066 0.000 2.258 397 K HA 0.042 4.012 4.320 -0.583 0.000 0.264 397 K C 0.526 177.118 176.600 -0.012 0.000 1.007 397 K CA -0.327 55.974 56.287 0.025 0.000 0.941 397 K CB 0.679 33.184 32.500 0.008 0.000 0.966 397 K HN 0.457 nan 8.250 nan 0.000 0.480 398 D N 0.902 121.296 120.400 -0.011 0.000 2.133 398 D HA -0.176 4.114 4.640 -0.583 0.000 0.195 398 D C 1.675 177.955 176.300 -0.032 0.000 0.997 398 D CA 2.202 56.186 54.000 -0.027 0.000 0.840 398 D CB -0.264 40.526 40.800 -0.017 0.000 0.947 398 D HN 0.742 nan 8.370 nan 0.000 0.452 399 T N -0.739 113.797 114.554 -0.030 0.000 2.720 399 T HA -0.176 3.825 4.350 -0.583 0.000 0.268 399 T C 1.800 176.436 174.700 -0.108 0.000 1.037 399 T CA 1.319 63.407 62.100 -0.021 0.000 1.144 399 T CB -0.439 68.444 68.868 0.025 0.000 0.864 399 T HN 0.257 nan 8.240 nan 0.000 0.444 400 E N 0.856 120.898 120.200 -0.263 0.000 2.106 400 E HA 0.035 4.036 4.350 -0.583 0.000 0.192 400 E C 2.104 178.768 176.600 0.106 0.000 0.984 400 E CA 0.766 57.010 56.400 -0.260 0.000 0.806 400 E CB -0.289 29.321 29.700 -0.150 0.000 0.750 400 E HN 0.322 nan 8.360 nan 0.000 0.458 401 L N 1.176 122.400 121.223 0.001 0.000 1.994 401 L HA -0.161 3.829 4.340 -0.583 0.000 0.208 401 L C 2.070 178.910 176.870 -0.051 0.000 1.071 401 L CA 1.582 56.375 54.840 -0.080 0.000 0.745 401 L CB -0.223 41.749 42.059 -0.146 0.000 0.892 401 L HN 0.103 nan 8.230 nan 0.000 0.431 402 I N -1.624 118.943 120.570 -0.005 0.000 2.179 402 I HA -0.354 3.467 4.170 -0.583 0.000 0.242 402 I C 2.439 178.642 176.117 0.143 0.000 1.088 402 I CA 1.845 63.161 61.300 0.025 0.000 1.357 402 I CB -0.578 37.437 38.000 0.025 0.000 1.051 402 I HN 0.371 nan 8.210 nan 0.000 0.409 403 Y N 1.831 122.204 120.300 0.122 0.000 2.128 403 Y HA -0.227 3.974 4.550 -0.583 0.000 0.284 403 Y C 2.413 178.523 175.900 0.350 0.000 1.154 403 Y CA 1.780 60.050 58.100 0.284 0.000 1.149 403 Y CB -0.792 37.822 38.460 0.257 0.000 0.976 403 Y HN 0.086 nan 8.280 nan 0.000 0.505 404 G N -0.208 108.796 108.800 0.340 0.000 2.418 404 G HA2 -0.262 3.348 3.960 -0.583 0.000 0.217 404 G HA3 -0.262 3.348 3.960 -0.583 0.000 0.217 404 G C 1.795 176.658 174.900 -0.061 0.000 1.158 404 G CA 1.025 46.199 45.100 0.124 0.000 0.771 404 G HN 0.631 nan 8.290 nan 0.000 0.545 405 A N 0.887 123.662 122.820 -0.075 0.000 1.873 405 A HA 0.014 3.985 4.320 -0.583 0.000 0.215 405 A C 2.307 179.918 177.584 0.045 0.000 1.186 405 A CA 1.917 53.896 52.037 -0.096 0.000 0.616 405 A CB -0.350 18.598 19.000 -0.086 0.000 0.823 405 A HN 0.369 nan 8.150 nan 0.000 0.442 406 K N -1.085 119.384 120.400 0.115 0.000 2.097 406 K HA -0.134 3.836 4.320 -0.583 0.000 0.206 406 K C 1.910 178.596 176.600 0.143 0.000 1.049 406 K CA 1.385 57.816 56.287 0.239 0.000 0.933 406 K CB -0.312 32.325 32.500 0.228 0.000 0.717 406 K HN 0.625 nan 8.250 nan 0.000 0.442 407 H N -0.191 118.839 119.070 -0.067 0.000 2.470 407 H HA 0.062 4.268 4.556 -0.583 0.000 0.289 407 H C 2.067 177.285 175.328 -0.182 0.000 1.033 407 H CA 0.980 56.877 56.048 -0.252 0.000 1.331 407 H CB 0.228 29.721 29.762 -0.448 0.000 1.414 407 H HN 0.232 nan 8.280 nan 0.000 0.545 408 A N 1.106 123.859 122.820 -0.110 0.000 1.933 408 A HA -0.194 3.776 4.320 -0.583 0.000 0.218 408 A C 2.195 179.807 177.584 0.046 0.000 1.175 408 A CA 1.281 53.144 52.037 -0.291 0.000 0.628 408 A CB -0.806 17.630 19.000 -0.940 0.000 0.814 408 A HN 0.508 nan 8.150 nan 0.000 0.444 409 W N 0.851 122.169 121.300 0.030 0.000 2.409 409 W HA -0.064 4.248 4.660 -0.579 0.000 0.299 409 W C 2.298 178.775 176.519 -0.070 0.000 1.203 409 W CA 1.289 58.685 57.345 0.084 0.000 1.298 409 W CB -0.684 28.802 29.460 0.043 0.000 1.127 409 W HN 0.360 nan 8.180 nan 0.000 0.528 410 R N 0.383 120.810 120.500 -0.121 0.000 2.117 410 R HA -0.192 3.798 4.340 -0.583 0.000 0.243 410 R C 1.429 177.558 176.300 -0.286 0.000 1.143 410 R CA 1.886 57.659 56.100 -0.545 0.000 0.968 410 R CB -0.493 29.098 30.300 -1.182 0.000 0.863 410 R HN 0.088 nan 8.270 nan 0.000 0.444 411 N N 0.129 118.739 118.700 -0.150 0.000 2.398 411 N HA 0.031 4.421 4.740 -0.583 0.000 0.188 411 N C -0.450 175.036 175.510 -0.040 0.000 1.122 411 N CA 0.558 53.551 53.050 -0.096 0.000 0.866 411 N CB 0.671 39.111 38.487 -0.077 0.000 0.970 411 N HN 0.148 nan 8.380 nan 0.000 0.462 412 A N 1.215 124.063 122.820 0.046 0.000 2.655 412 A HA 0.143 4.114 4.320 -0.583 0.000 0.297 412 A C 1.466 179.048 177.584 -0.002 0.000 1.461 412 A CA -0.178 51.885 52.037 0.044 0.000 1.146 412 A CB -0.328 18.746 19.000 0.124 0.000 1.108 412 A HN 0.274 nan 8.150 nan 0.000 0.550 413 S N 2.497 118.157 115.700 -0.068 0.000 2.465 413 S HA -0.180 3.940 4.470 -0.583 0.000 0.241 413 S C 1.453 176.016 174.600 -0.062 0.000 1.000 413 S CA 1.298 59.458 58.200 -0.066 0.000 0.964 413 S CB -0.223 62.901 63.200 -0.125 0.000 0.763 413 S HN 0.757 nan 8.310 nan 0.000 0.512 414 R N -0.526 119.903 120.500 -0.119 0.000 2.334 414 R HA 0.276 4.267 4.340 -0.583 0.000 0.216 414 R C 0.149 176.469 176.300 0.033 0.000 0.905 414 R CA 0.005 56.048 56.100 -0.095 0.000 1.064 414 R CB -0.007 30.006 30.300 -0.478 0.000 1.046 414 R HN 0.438 nan 8.270 nan 0.000 0.508 415 C N 0.596 119.901 119.300 0.008 0.000 2.285 415 C HA 0.226 4.337 4.460 -0.583 0.000 0.335 415 C C 1.896 176.862 174.990 -0.040 0.000 1.267 415 C CA -0.665 58.382 59.018 0.049 0.000 1.762 415 C CB 0.667 28.496 27.740 0.147 0.000 2.365 415 C HN 0.277 nan 8.230 nan 0.000 0.527 416 V N 5.917 125.763 119.914 -0.113 0.000 3.306 416 V HA 0.218 3.988 4.120 -0.583 0.000 0.264 416 V C 1.712 177.861 176.094 0.092 0.000 1.149 416 V CA 2.056 64.202 62.300 -0.257 0.000 1.143 416 V CB -0.129 31.553 31.823 -0.235 0.000 0.767 416 V HN 1.070 nan 8.190 nan 0.000 0.476 417 G N -0.581 108.286 108.800 0.111 0.000 3.518 417 G HA2 0.092 3.702 3.960 -0.583 0.000 0.273 417 G HA3 0.092 3.702 3.960 -0.583 0.000 0.273 417 G C 1.140 176.074 174.900 0.056 0.000 1.199 417 G CA -0.377 44.792 45.100 0.114 0.000 0.899 417 G HN 0.424 nan 8.290 nan 0.000 0.533 418 R N -0.171 120.303 120.500 -0.043 0.000 2.328 418 R HA 0.142 4.132 4.340 -0.583 0.000 0.207 418 R C 1.974 177.727 176.300 -0.911 0.000 1.056 418 R CA 0.097 55.879 56.100 -0.531 0.000 1.016 418 R CB -0.101 29.980 30.300 -0.366 0.000 0.872 418 R HN 0.463 nan 8.270 nan 0.000 0.471 419 I N 0.863 121.032 120.570 -0.668 0.000 2.700 419 I HA -0.236 3.584 4.170 -0.583 0.000 0.261 419 I C 1.211 177.159 176.117 -0.281 0.000 1.219 419 I CA 1.223 62.275 61.300 -0.413 0.000 1.463 419 I CB 0.181 38.145 38.000 -0.060 0.000 1.092 419 I HN 0.196 nan 8.210 nan 0.000 0.452 420 Q N 0.545 120.116 119.800 -0.383 0.000 2.403 420 Q HA -0.099 3.891 4.340 -0.583 0.000 0.203 420 Q C 1.631 177.094 176.000 -0.894 0.000 0.932 420 Q CA 0.415 55.985 55.803 -0.389 0.000 0.945 420 Q CB -0.214 28.468 28.738 -0.093 0.000 1.045 420 Q HN 0.778 nan 8.270 nan 0.000 0.511 421 W N 1.393 121.836 121.300 -1.427 0.000 2.290 421 W HA -0.265 4.045 4.660 -0.584 0.000 0.318 421 W C 1.389 177.523 176.519 -0.641 0.000 1.248 421 W CA 1.752 58.142 57.345 -1.593 0.000 1.263 421 W CB -1.396 27.358 29.460 -1.175 0.000 1.147 421 W HN 0.188 nan 8.180 nan 0.000 0.494 422 S N 0.868 115.582 115.700 -1.645 0.000 2.515 422 S HA -0.043 4.077 4.470 -0.583 0.000 0.231 422 S C 1.322 175.585 174.600 -0.562 0.000 0.987 422 S CA 0.836 58.217 58.200 -1.364 0.000 0.936 422 S CB -0.505 61.764 63.200 -1.551 0.000 0.766 422 S HN 0.399 nan 8.310 nan 0.000 0.528 423 K N 0.893 121.080 120.400 -0.355 0.000 2.500 423 K HA 0.306 4.276 4.320 -0.583 0.000 0.206 423 K C -0.358 176.260 176.600 0.030 0.000 1.034 423 K CA -0.368 55.847 56.287 -0.120 0.000 1.179 423 K CB -0.030 32.443 32.500 -0.045 0.000 0.884 423 K HN 0.297 nan 8.250 nan 0.000 0.493 424 L N 2.043 123.313 121.223 0.080 0.000 2.410 424 L HA 0.042 4.032 4.340 -0.583 0.000 0.273 424 L C -0.089 176.762 176.870 -0.030 0.000 1.144 424 L CA 0.119 55.043 54.840 0.140 0.000 0.863 424 L CB 0.673 42.891 42.059 0.265 0.000 1.140 424 L HN 0.040 nan 8.230 nan 0.000 0.463 425 Q N 3.906 123.646 119.800 -0.101 0.000 2.314 425 Q HA 0.421 4.412 4.340 -0.583 0.000 0.257 425 Q C -1.462 174.223 176.000 -0.526 0.000 0.975 425 Q CA -0.252 55.343 55.803 -0.347 0.000 0.933 425 Q CB 1.077 29.558 28.738 -0.429 0.000 1.195 425 Q HN 0.528 nan 8.270 nan 0.000 0.426 426 V N 5.960 125.574 119.914 -0.500 0.000 2.370 426 V HA 0.403 4.174 4.120 -0.583 0.000 0.279 426 V C -0.656 175.117 176.094 -0.534 0.000 1.029 426 V CA -0.536 61.517 62.300 -0.412 0.000 0.870 426 V CB 0.347 32.035 31.823 -0.226 0.000 0.984 426 V HN 0.644 nan 8.190 nan 0.000 0.451 427 F N 2.653 122.486 119.950 -0.196 0.000 2.361 427 F HA 0.352 4.534 4.527 -0.575 0.000 0.364 427 F C 0.553 176.189 175.800 -0.273 0.000 1.120 427 F CA -1.096 56.782 58.000 -0.203 0.000 1.102 427 F CB 0.991 39.887 39.000 -0.173 0.000 1.183 427 F HN 0.438 nan 8.300 nan 0.000 0.476 428 D N 3.346 123.711 120.400 -0.059 0.000 2.359 428 D HA 0.282 4.572 4.640 -0.583 0.000 0.250 428 D C 0.362 176.488 176.300 -0.290 0.000 1.264 428 D CA 0.203 54.098 54.000 -0.175 0.000 0.911 428 D CB 1.018 41.758 40.800 -0.099 0.000 1.056 428 D HN 0.613 nan 8.370 nan 0.000 0.499 429 A N 4.646 127.113 122.820 -0.588 0.000 2.545 429 A HA 0.131 4.102 4.320 -0.583 0.000 0.277 429 A C 1.748 179.045 177.584 -0.479 0.000 1.301 429 A CA -0.347 51.092 52.037 -0.997 0.000 0.935 429 A CB -0.007 17.946 19.000 -1.745 0.000 1.093 429 A HN 0.537 nan 8.150 nan 0.000 0.519 430 R N 0.622 120.958 120.500 -0.273 0.000 2.293 430 R HA -0.107 3.883 4.340 -0.583 0.000 0.219 430 R C 0.738 176.989 176.300 -0.082 0.000 1.091 430 R CA 1.299 57.308 56.100 -0.151 0.000 1.004 430 R CB 0.019 30.276 30.300 -0.072 0.000 0.865 430 R HN 0.692 nan 8.270 nan 0.000 0.469 431 D N -0.776 119.610 120.400 -0.023 0.000 2.339 431 D HA -0.052 4.239 4.640 -0.583 0.000 0.217 431 D C 0.322 176.705 176.300 0.138 0.000 1.050 431 D CA -0.264 53.776 54.000 0.066 0.000 0.856 431 D CB -0.527 40.335 40.800 0.103 0.000 0.922 431 D HN -0.016 nan 8.370 nan 0.000 0.518 432 C N 1.329 120.708 119.300 0.133 0.000 2.644 432 C HA 0.431 4.542 4.460 -0.583 0.000 0.417 432 C C 1.873 177.051 174.990 0.313 0.000 1.304 432 C CA 0.823 60.014 59.018 0.288 0.000 2.035 432 C CB 0.098 28.056 27.740 0.364 0.000 2.673 432 C HN 0.571 nan 8.230 nan 0.000 0.602 433 T N 0.102 114.875 114.554 0.365 0.000 2.992 433 T HA 0.256 4.256 4.350 -0.583 0.000 0.255 433 T C 0.354 175.226 174.700 0.288 0.000 0.938 433 T CA 0.627 62.949 62.100 0.370 0.000 0.895 433 T CB -0.134 68.873 68.868 0.231 0.000 1.221 433 T HN 0.883 nan 8.240 nan 0.000 0.512 434 T N -1.697 113.012 114.554 0.258 0.000 2.864 434 T HA 0.812 4.812 4.350 -0.583 0.000 0.289 434 T C 1.393 176.182 174.700 0.150 0.000 1.082 434 T CA -0.193 62.009 62.100 0.170 0.000 1.009 434 T CB 1.441 70.423 68.868 0.190 0.000 1.234 434 T HN 0.101 nan 8.240 nan 0.000 0.526 435 A N -0.157 122.733 122.820 0.116 0.000 1.969 435 A HA 0.016 3.986 4.320 -0.583 0.000 0.218 435 A C 1.954 179.509 177.584 -0.049 0.000 1.169 435 A CA 1.572 53.640 52.037 0.052 0.000 0.635 435 A CB -1.354 17.727 19.000 0.136 0.000 0.810 435 A HN 0.980 nan 8.150 nan 0.000 0.445 436 H N -0.742 118.397 119.070 0.115 0.000 2.395 436 H HA 0.039 5.224 4.556 1.048 0.000 0.299 436 H C 2.361 177.706 175.328 0.028 0.000 1.070 436 H CA 1.360 57.440 56.048 0.053 0.000 1.356 436 H CB -0.257 29.628 29.762 0.204 0.000 1.401 436 H HN 0.472 nan 8.280 nan 0.000 0.524 437 G N 0.059 108.986 108.800 0.213 0.000 2.418 437 G HA2 -0.252 3.359 3.960 -0.583 0.000 0.217 437 G HA3 -0.252 3.359 3.960 -0.583 0.000 0.217 437 G C 1.611 176.675 174.900 0.273 0.000 1.158 437 G CA 0.905 46.136 45.100 0.217 0.000 0.771 437 G HN 0.286 nan 8.290 nan 0.000 0.545 438 M N -0.568 119.128 119.600 0.160 0.000 2.132 438 M HA 0.083 4.213 4.480 -0.583 0.000 0.263 438 M C 2.299 178.620 176.300 0.035 0.000 1.065 438 M CA 1.127 56.461 55.300 0.057 0.000 1.122 438 M CB -0.356 32.039 32.600 -0.341 0.000 1.365 438 M HN 0.307 nan 8.290 nan 0.000 0.411 439 F N 1.348 121.068 119.950 -0.383 0.000 2.126 439 F HA -0.292 3.977 4.527 -0.430 0.000 0.299 439 F C 2.108 177.785 175.800 -0.206 0.000 1.096 439 F CA 1.944 59.632 58.000 -0.519 0.000 1.255 439 F CB -0.263 37.968 39.000 -1.282 0.000 0.997 439 F HN 0.164 nan 8.300 nan 0.000 0.479 440 N N -0.317 118.211 118.700 -0.287 0.000 2.069 440 N HA -0.261 4.129 4.740 -0.583 0.000 0.191 440 N C 1.815 177.157 175.510 -0.279 0.000 1.031 440 N CA 2.111 54.959 53.050 -0.335 0.000 0.852 440 N CB -0.794 37.583 38.487 -0.183 0.000 1.018 440 N HN 0.500 nan 8.380 nan 0.000 0.423 441 Y N 0.389 120.635 120.300 -0.090 0.000 2.181 441 Y HA -0.065 4.132 4.550 -0.590 0.000 0.288 441 Y C 2.217 178.064 175.900 -0.088 0.000 1.146 441 Y CA 1.099 59.165 58.100 -0.057 0.000 1.164 441 Y CB -0.066 38.477 38.460 0.137 0.000 0.982 441 Y HN 0.124 nan 8.280 nan 0.000 0.515 442 I N -1.552 119.084 120.570 0.110 0.000 2.202 442 I HA -0.352 3.468 4.170 -0.583 0.000 0.242 442 I C 2.332 178.382 176.117 -0.111 0.000 1.091 442 I CA 0.902 62.209 61.300 0.012 0.000 1.368 442 I CB -0.547 37.449 38.000 -0.007 0.000 1.058 442 I HN 0.321 nan 8.210 nan 0.000 0.410 443 C N 0.970 120.076 119.300 -0.323 0.000 2.413 443 C HA -0.168 3.942 4.460 -0.583 0.000 0.276 443 C C 2.622 177.509 174.990 -0.172 0.000 1.236 443 C CA 1.019 59.842 59.018 -0.324 0.000 1.735 443 C CB -1.456 25.947 27.740 -0.561 0.000 2.031 443 C HN 0.557 nan 8.230 nan 0.000 0.474 444 N N -0.228 118.352 118.700 -0.200 0.000 2.166 444 N HA -0.141 4.250 4.740 -0.583 0.000 0.186 444 N C 1.418 176.833 175.510 -0.159 0.000 1.019 444 N CA 1.508 54.437 53.050 -0.202 0.000 0.856 444 N CB -0.804 37.494 38.487 -0.315 0.000 0.993 444 N HN 0.779 nan 8.380 nan 0.000 0.426 445 H N 0.312 119.244 119.070 -0.229 0.000 2.299 445 H HA 0.004 4.210 4.556 -0.582 0.000 0.302 445 H C 1.859 177.225 175.328 0.064 0.000 1.078 445 H CA 1.629 57.624 56.048 -0.089 0.000 1.323 445 H CB 0.024 29.781 29.762 -0.009 0.000 1.381 445 H HN -0.107 nan 8.280 nan 0.000 0.498 446 V N 1.134 121.213 119.914 0.275 0.000 2.282 446 V HA -0.298 3.472 4.120 -0.583 0.000 0.249 446 V C 2.511 178.683 176.094 0.130 0.000 1.057 446 V CA 2.369 64.783 62.300 0.191 0.000 1.032 446 V CB -0.598 31.258 31.823 0.056 0.000 0.645 446 V HN 0.443 nan 8.190 nan 0.000 0.447 447 K N -1.043 119.401 120.400 0.073 0.000 2.057 447 K HA -0.234 3.736 4.320 -0.583 0.000 0.206 447 K C 2.271 178.914 176.600 0.070 0.000 1.050 447 K CA 1.895 58.211 56.287 0.049 0.000 0.935 447 K CB -0.347 32.161 32.500 0.014 0.000 0.715 447 K HN 0.531 nan 8.250 nan 0.000 0.439 448 Y N 0.729 121.030 120.300 0.001 0.000 2.145 448 Y HA -0.206 3.993 4.550 -0.585 0.000 0.286 448 Y C 1.995 177.939 175.900 0.073 0.000 1.145 448 Y CA 1.870 59.995 58.100 0.042 0.000 1.148 448 Y CB -0.424 38.083 38.460 0.078 0.000 0.981 448 Y HN 0.154 nan 8.280 nan 0.000 0.507 449 A N -0.883 122.026 122.820 0.148 0.000 1.930 449 A HA -0.133 3.838 4.320 -0.583 0.000 0.217 449 A C 2.192 179.802 177.584 0.044 0.000 1.175 449 A CA 2.054 54.146 52.037 0.092 0.000 0.627 449 A CB -1.251 17.875 19.000 0.209 0.000 0.815 449 A HN 0.514 nan 8.150 nan 0.000 0.443 450 T N -0.293 114.297 114.554 0.060 0.000 2.746 450 T HA -0.131 3.869 4.350 -0.583 0.000 0.267 450 T C 1.008 175.701 174.700 -0.010 0.000 1.039 450 T CA 1.044 63.174 62.100 0.050 0.000 1.142 450 T CB -0.571 68.329 68.868 0.054 0.000 0.866 450 T HN 0.747 nan 8.240 nan 0.000 0.444 451 N N 1.006 119.667 118.700 -0.065 0.000 2.707 451 N HA -0.268 4.122 4.740 -0.583 0.000 0.253 451 N C -0.471 175.004 175.510 -0.059 0.000 0.998 451 N CA 0.385 53.374 53.050 -0.102 0.000 0.751 451 N CB -0.649 37.738 38.487 -0.166 0.000 0.920 451 N HN 0.461 nan 8.380 nan 0.000 0.539 452 K N -2.433 117.946 120.400 -0.035 0.000 3.130 452 K HA -0.279 3.692 4.320 -0.583 0.000 0.282 452 K C 0.986 177.566 176.600 -0.033 0.000 1.145 452 K CA 0.995 57.264 56.287 -0.029 0.000 0.831 452 K CB -1.692 30.788 32.500 -0.033 0.000 1.226 452 K HN 0.869 nan 8.250 nan 0.000 0.478 453 G N 0.640 109.425 108.800 -0.025 0.000 2.316 453 G HA2 -0.285 3.325 3.960 -0.583 0.000 0.203 453 G HA3 -0.285 3.325 3.960 -0.583 0.000 0.203 453 G C -0.152 174.728 174.900 -0.032 0.000 0.999 453 G CA 0.065 45.150 45.100 -0.026 0.000 0.649 453 G HN 0.413 nan 8.290 nan 0.000 0.489 454 N N 1.718 120.386 118.700 -0.053 0.000 3.034 454 N HA 0.428 4.819 4.740 -0.583 0.000 0.265 454 N C 0.688 176.159 175.510 -0.065 0.000 1.166 454 N CA -0.507 52.494 53.050 -0.082 0.000 1.081 454 N CB -0.188 38.247 38.487 -0.087 0.000 1.378 454 N HN 0.327 nan 8.380 nan 0.000 0.520 455 L N 2.076 123.290 121.223 -0.016 0.000 2.543 455 L HA 0.036 4.026 4.340 -0.583 0.000 0.285 455 L C 0.585 177.553 176.870 0.163 0.000 1.236 455 L CA 0.633 55.535 54.840 0.105 0.000 0.871 455 L CB 0.136 42.359 42.059 0.273 0.000 1.121 455 L HN 0.401 nan 8.230 nan 0.000 0.501 456 R N 1.676 122.275 120.500 0.165 0.000 2.561 456 R HA 0.337 4.328 4.340 -0.583 0.000 0.297 456 R C -0.708 175.736 176.300 0.241 0.000 0.969 456 R CA -0.644 55.573 56.100 0.194 0.000 0.879 456 R CB 2.072 32.347 30.300 -0.041 0.000 1.178 456 R HN 0.567 nan 8.270 nan 0.000 0.445 457 S N 1.480 117.337 115.700 0.261 0.000 2.549 457 S HA 0.455 4.575 4.470 -0.583 0.000 0.286 457 S C -0.202 174.444 174.600 0.076 0.000 1.314 457 S CA -0.146 58.110 58.200 0.093 0.000 1.062 457 S CB 1.160 64.385 63.200 0.041 0.000 0.865 457 S HN 0.708 nan 8.310 nan 0.000 0.498 458 A N 2.503 125.326 122.820 0.004 0.000 2.610 458 A HA 0.827 4.797 4.320 -0.583 0.000 0.291 458 A C -1.355 176.269 177.584 0.067 0.000 1.086 458 A CA -0.663 51.330 52.037 -0.074 0.000 0.677 458 A CB 1.162 20.058 19.000 -0.174 0.000 1.278 458 A HN 0.792 nan 8.150 nan 0.000 0.414 459 I N 0.262 120.873 120.570 0.068 0.000 2.752 459 I HA 0.622 4.442 4.170 -0.583 0.000 0.295 459 I C -1.214 175.015 176.117 0.187 0.000 1.219 459 I CA -0.107 61.336 61.300 0.239 0.000 1.030 459 I CB 2.423 40.508 38.000 0.143 0.000 1.259 459 I HN 0.610 nan 8.210 nan 0.000 0.423 460 T N 7.819 122.495 114.554 0.203 0.000 2.786 460 T HA 0.561 4.561 4.350 -0.583 0.000 0.283 460 T C -0.360 174.126 174.700 -0.356 0.000 0.992 460 T CA -0.227 61.841 62.100 -0.054 0.000 0.954 460 T CB 0.869 69.701 68.868 -0.059 0.000 0.934 460 T HN 0.291 nan 8.240 nan 0.000 0.440 461 I N 4.304 124.596 120.570 -0.464 0.000 2.328 461 I HA 0.383 4.203 4.170 -0.583 0.000 0.287 461 I C -0.373 175.410 176.117 -0.556 0.000 1.012 461 I CA -0.638 60.396 61.300 -0.444 0.000 1.195 461 I CB 0.513 38.234 38.000 -0.465 0.000 1.350 461 I HN 0.461 nan 8.210 nan 0.000 0.464 462 F N 6.752 126.610 119.950 -0.153 0.000 2.368 462 F HA 0.399 4.583 4.527 -0.572 0.000 0.308 462 F C -1.800 173.843 175.800 -0.263 0.000 1.198 462 F CA -2.285 55.536 58.000 -0.298 0.000 1.130 462 F CB -0.296 38.556 39.000 -0.247 0.000 1.300 462 F HN 0.236 nan 8.300 nan 0.000 0.537 463 P HA -0.048 nan 4.420 nan 0.000 0.263 463 P C -0.953 176.284 177.300 -0.106 0.000 1.175 463 P CA 0.064 62.972 63.100 -0.320 0.000 0.761 463 P CB 0.166 31.473 31.700 -0.654 0.000 0.794 464 Q N 3.031 122.736 119.800 -0.159 0.000 2.492 464 Q HA 0.155 4.146 4.340 -0.583 0.000 0.238 464 Q C 0.191 176.043 176.000 -0.247 0.000 1.045 464 Q CA -0.603 54.879 55.803 -0.535 0.000 0.934 464 Q CB 0.707 28.852 28.738 -0.987 0.000 1.276 464 Q HN 0.320 nan 8.270 nan 0.000 0.521 465 R N 0.105 120.450 120.500 -0.259 0.000 2.643 465 R HA 0.046 4.036 4.340 -0.583 0.000 0.270 465 R C 0.173 176.415 176.300 -0.096 0.000 1.061 465 R CA 0.945 56.986 56.100 -0.100 0.000 1.107 465 R CB 0.582 30.824 30.300 -0.096 0.000 0.999 465 R HN 0.978 nan 8.270 nan 0.000 0.460 466 T N -0.786 113.756 114.554 -0.021 0.000 3.479 466 T HA 0.042 4.043 4.350 -0.583 0.000 0.197 466 T C 0.606 175.298 174.700 -0.012 0.000 0.912 466 T CA 0.277 62.356 62.100 -0.035 0.000 1.281 466 T CB -0.247 68.591 68.868 -0.049 0.000 1.588 466 T HN 0.730 nan 8.240 nan 0.000 0.389 467 D N 0.416 120.832 120.400 0.027 0.000 2.462 467 D HA 0.432 4.723 4.640 -0.583 0.000 0.221 467 D C 1.470 177.819 176.300 0.082 0.000 1.173 467 D CA 0.243 54.273 54.000 0.049 0.000 0.831 467 D CB -0.184 40.650 40.800 0.056 0.000 1.001 467 D HN 0.851 nan 8.370 nan 0.000 0.499 468 G N 0.851 109.697 108.800 0.077 0.000 2.220 468 G HA2 -0.421 3.189 3.960 -0.583 0.000 0.269 468 G HA3 -0.421 3.189 3.960 -0.583 0.000 0.269 468 G C 1.087 176.031 174.900 0.074 0.000 0.977 468 G CA 0.658 45.794 45.100 0.060 0.000 0.634 468 G HN 0.454 nan 8.290 nan 0.000 0.539 469 K N -0.466 120.019 120.400 0.143 0.000 2.358 469 K HA 0.208 4.178 4.320 -0.583 0.000 0.197 469 K C 0.310 176.823 176.600 -0.145 0.000 1.025 469 K CA 0.251 56.557 56.287 0.032 0.000 1.104 469 K CB 0.356 32.872 32.500 0.025 0.000 0.855 469 K HN 0.539 nan 8.250 nan 0.000 0.531 470 H N 0.204 119.282 119.070 0.014 0.000 2.591 470 H HA 0.215 4.421 4.556 -0.583 0.000 0.241 470 H C -1.336 174.018 175.328 0.045 0.000 1.292 470 H CA -0.890 55.162 56.048 0.007 0.000 1.022 470 H CB 0.099 29.886 29.762 0.041 0.000 1.875 470 H HN -0.032 nan 8.280 nan 0.000 0.570 471 D N 0.301 120.759 120.400 0.096 0.000 2.256 471 D HA 0.162 4.452 4.640 -0.583 0.000 0.250 471 D C -0.182 176.171 176.300 0.089 0.000 1.093 471 D CA -0.098 53.983 54.000 0.136 0.000 0.882 471 D CB 0.739 41.583 40.800 0.072 0.000 1.185 471 D HN 0.097 nan 8.370 nan 0.000 0.437 472 F N 2.180 122.151 119.950 0.034 0.000 2.394 472 F HA 0.469 4.643 4.527 -0.588 0.000 0.340 472 F C 0.816 176.626 175.800 0.016 0.000 1.105 472 F CA -0.257 57.746 58.000 0.005 0.000 1.124 472 F CB 0.820 39.833 39.000 0.021 0.000 1.145 472 F HN -0.108 nan 8.300 nan 0.000 0.505 473 R N 1.775 122.352 120.500 0.128 0.000 2.604 473 R HA 0.474 4.464 4.340 -0.583 0.000 0.270 473 R C -1.808 174.598 176.300 0.178 0.000 1.052 473 R CA -0.888 55.292 56.100 0.134 0.000 0.902 473 R CB 2.009 32.365 30.300 0.093 0.000 1.233 473 R HN 0.363 nan 8.270 nan 0.000 0.455 474 V N 3.214 123.218 119.914 0.149 0.000 2.350 474 V HA 0.160 3.930 4.120 -0.583 0.000 0.276 474 V C 0.417 176.657 176.094 0.243 0.000 1.028 474 V CA -0.436 61.961 62.300 0.162 0.000 0.860 474 V CB 1.181 33.043 31.823 0.065 0.000 0.990 474 V HN 0.735 nan 8.190 nan 0.000 0.453 475 W N 2.460 123.789 121.300 0.048 0.000 2.425 475 W HA -0.012 4.314 4.660 -0.556 0.000 0.277 475 W C 1.110 177.609 176.519 -0.032 0.000 1.231 475 W CA -0.145 57.309 57.345 0.182 0.000 1.248 475 W CB -0.677 29.073 29.460 0.484 0.000 1.117 475 W HN 0.527 nan 8.180 nan 0.000 0.568 476 N N -0.139 118.536 118.700 -0.041 0.000 2.381 476 N HA -0.003 4.387 4.740 -0.583 0.000 0.241 476 N C 1.347 176.627 175.510 -0.385 0.000 1.279 476 N CA 0.964 53.639 53.050 -0.626 0.000 0.896 476 N CB 0.554 38.855 38.487 -0.311 0.000 1.118 476 N HN -0.104 nan 8.380 nan 0.000 0.438 477 S N -0.251 115.204 115.700 -0.408 0.000 2.458 477 S HA 0.061 4.181 4.470 -0.583 0.000 0.223 477 S C 0.210 174.689 174.600 -0.202 0.000 1.019 477 S CA 0.390 58.459 58.200 -0.218 0.000 0.937 477 S CB 0.119 63.242 63.200 -0.128 0.000 0.788 477 S HN 0.632 nan 8.310 nan 0.000 0.511 478 Q N -0.508 119.154 119.800 -0.230 0.000 2.379 478 Q HA 0.491 4.481 4.340 -0.583 0.000 0.278 478 Q C 0.069 175.919 176.000 -0.251 0.000 1.068 478 Q CA -0.496 55.171 55.803 -0.226 0.000 0.816 478 Q CB 2.042 30.690 28.738 -0.150 0.000 1.387 478 Q HN 0.080 nan 8.270 nan 0.000 0.413 479 L N 0.867 121.943 121.223 -0.245 0.000 2.081 479 L HA -0.064 3.926 4.340 -0.583 0.000 0.212 479 L C 0.527 177.247 176.870 -0.250 0.000 1.080 479 L CA 1.458 56.172 54.840 -0.211 0.000 0.754 479 L CB -0.125 41.810 42.059 -0.206 0.000 0.893 479 L HN 0.505 nan 8.230 nan 0.000 0.433 480 I N -0.217 120.124 120.570 -0.381 0.000 2.439 480 I HA 0.351 4.171 4.170 -0.583 0.000 0.285 480 I C -0.365 175.134 176.117 -1.030 0.000 1.021 480 I CA -0.339 60.580 61.300 -0.635 0.000 1.091 480 I CB 1.498 39.075 38.000 -0.705 0.000 1.242 480 I HN 0.060 nan 8.210 nan 0.000 0.439 481 R N 4.268 124.316 120.500 -0.755 0.000 2.764 481 R HA 0.519 4.509 4.340 -0.583 0.000 0.270 481 R C -1.626 174.430 176.300 -0.406 0.000 1.014 481 R CA -1.047 54.696 56.100 -0.596 0.000 0.904 481 R CB 2.561 32.741 30.300 -0.201 0.000 1.236 481 R HN 0.375 nan 8.270 nan 0.000 0.466 482 Y N 0.241 120.550 120.300 0.014 0.000 2.320 482 Y HA 0.452 4.653 4.550 -0.582 0.000 0.324 482 Y C 0.852 176.819 175.900 0.112 0.000 1.190 482 Y CA -0.723 57.451 58.100 0.123 0.000 1.215 482 Y CB 1.506 40.127 38.460 0.269 0.000 1.221 482 Y HN 0.626 nan 8.280 nan 0.000 0.486 483 A N 1.588 124.573 122.820 0.275 0.000 2.346 483 A HA 0.645 4.615 4.320 -0.583 0.000 0.252 483 A C 0.313 177.799 177.584 -0.163 0.000 1.089 483 A CA 0.220 52.270 52.037 0.021 0.000 0.797 483 A CB -0.075 18.963 19.000 0.062 0.000 1.047 483 A HN 0.878 nan 8.150 nan 0.000 0.494 484 G N -0.429 108.124 108.800 -0.412 0.000 2.687 484 G HA2 0.589 4.200 3.960 -0.583 0.000 0.301 484 G HA3 0.589 4.200 3.960 -0.583 0.000 0.301 484 G C -1.443 173.164 174.900 -0.489 0.000 1.416 484 G CA -0.305 44.593 45.100 -0.337 0.000 1.005 484 G HN 0.536 nan 8.290 nan 0.000 0.509 485 Y N 0.477 120.795 120.300 0.031 0.000 2.462 485 Y HA 0.488 4.687 4.550 -0.585 0.000 0.346 485 Y C 0.388 176.285 175.900 -0.005 0.000 0.976 485 Y CA -1.213 56.898 58.100 0.019 0.000 1.044 485 Y CB 2.243 40.712 38.460 0.014 0.000 1.230 485 Y HN 0.308 nan 8.280 nan 0.000 0.455 486 K N 3.352 123.838 120.400 0.143 0.000 2.316 486 K HA 0.246 4.217 4.320 -0.583 0.000 0.289 486 K C -0.516 176.123 176.600 0.065 0.000 1.070 486 K CA -0.378 55.953 56.287 0.074 0.000 0.928 486 K CB 0.632 33.160 32.500 0.046 0.000 1.039 486 K HN 0.639 nan 8.250 nan 0.000 0.480 487 Q N 2.680 122.505 119.800 0.043 0.000 2.212 487 Q HA 0.122 4.113 4.340 -0.583 0.000 0.238 487 Q C -1.686 174.318 176.000 0.007 0.000 0.955 487 Q CA -2.099 53.715 55.803 0.018 0.000 0.906 487 Q CB 0.768 29.511 28.738 0.008 0.000 1.215 487 Q HN 0.283 nan 8.270 nan 0.000 0.478 488 P HA -0.239 nan 4.420 nan 0.000 0.216 488 P C 0.820 178.117 177.300 -0.004 0.000 1.153 488 P CA 1.309 64.405 63.100 -0.006 0.000 0.858 488 P CB 0.130 31.822 31.700 -0.013 0.000 0.789 489 D N -1.026 119.371 120.400 -0.005 0.000 2.280 489 D HA -0.183 4.108 4.640 -0.583 0.000 0.206 489 D C 1.558 177.858 176.300 -0.000 0.000 0.988 489 D CA 1.854 55.852 54.000 -0.004 0.000 0.886 489 D CB -0.566 40.231 40.800 -0.005 0.000 0.914 489 D HN 0.255 nan 8.370 nan 0.000 0.473 490 G N -0.315 108.487 108.800 0.003 0.000 2.234 490 G HA2 -0.297 3.313 3.960 -0.583 0.000 0.235 490 G HA3 -0.297 3.313 3.960 -0.583 0.000 0.235 490 G C 0.549 175.453 174.900 0.007 0.000 0.997 490 G CA 0.814 45.917 45.100 0.005 0.000 0.623 490 G HN 0.698 nan 8.290 nan 0.000 0.514 491 S N -0.353 115.349 115.700 0.004 0.000 2.633 491 S HA 0.651 4.771 4.470 -0.583 0.000 0.257 491 S C 0.100 174.703 174.600 0.004 0.000 1.265 491 S CA 0.760 58.961 58.200 0.002 0.000 0.980 491 S CB 1.476 64.675 63.200 -0.002 0.000 1.017 491 S HN 0.689 nan 8.310 nan 0.000 0.577 492 T N 1.192 115.742 114.554 -0.007 0.000 2.824 492 T HA 0.457 4.458 4.350 -0.583 0.000 0.282 492 T C -0.772 173.914 174.700 -0.023 0.000 0.993 492 T CA -0.578 61.517 62.100 -0.009 0.000 0.967 492 T CB 0.892 69.741 68.868 -0.031 0.000 0.960 492 T HN 0.578 nan 8.240 nan 0.000 0.441 493 L N 3.696 124.940 121.223 0.035 0.000 2.275 493 L HA 0.612 4.602 4.340 -0.583 0.000 0.288 493 L C 0.865 177.760 176.870 0.041 0.000 1.046 493 L CA 0.535 55.406 54.840 0.051 0.000 0.805 493 L CB 0.166 42.306 42.059 0.134 0.000 1.193 493 L HN 1.005 nan 8.230 nan 0.000 0.426 494 G N 4.368 113.092 108.800 -0.126 0.000 2.499 494 G HA2 -0.250 3.360 3.960 -0.583 0.000 0.232 494 G HA3 -0.250 3.360 3.960 -0.583 0.000 0.232 494 G C -0.567 174.026 174.900 -0.513 0.000 1.251 494 G CA -0.211 44.762 45.100 -0.211 0.000 0.917 494 G HN 0.662 nan 8.290 nan 0.000 0.580 495 D N 1.695 121.974 120.400 -0.202 0.000 2.365 495 D HA 0.480 4.770 4.640 -0.583 0.000 0.237 495 D C -0.895 175.378 176.300 -0.045 0.000 1.190 495 D CA -1.695 52.242 54.000 -0.105 0.000 0.867 495 D CB 1.277 42.338 40.800 0.434 0.000 1.050 495 D HN -0.013 nan 8.370 nan 0.000 0.491 496 P HA -0.134 nan 4.420 nan 0.000 0.218 496 P C 1.000 178.324 177.300 0.039 0.000 1.148 496 P CA 1.111 64.196 63.100 -0.025 0.000 0.822 496 P CB 0.248 31.932 31.700 -0.027 0.000 0.784 497 A N -0.404 122.471 122.820 0.092 0.000 2.024 497 A HA -0.177 3.793 4.320 -0.583 0.000 0.220 497 A C 1.729 179.385 177.584 0.119 0.000 1.164 497 A CA 1.611 53.720 52.037 0.121 0.000 0.643 497 A CB -0.963 18.141 19.000 0.173 0.000 0.806 497 A HN 0.190 nan 8.150 nan 0.000 0.451 498 N N -0.501 118.267 118.700 0.112 0.000 2.214 498 N HA 0.128 4.518 4.740 -0.583 0.000 0.214 498 N C 1.204 176.748 175.510 0.057 0.000 1.132 498 N CA 0.360 53.480 53.050 0.117 0.000 0.856 498 N CB 0.551 39.124 38.487 0.142 0.000 1.020 498 N HN 0.215 nan 8.380 nan 0.000 0.509 499 V N 1.392 121.312 119.914 0.011 0.000 2.250 499 V HA -0.317 3.453 4.120 -0.583 0.000 0.250 499 V C 2.663 178.731 176.094 -0.042 0.000 1.060 499 V CA 1.962 64.240 62.300 -0.036 0.000 1.030 499 V CB -0.494 31.320 31.823 -0.014 0.000 0.643 499 V HN 0.383 nan 8.190 nan 0.000 0.445 500 Q N -0.957 118.825 119.800 -0.029 0.000 2.050 500 Q HA -0.256 3.734 4.340 -0.583 0.000 0.202 500 Q C 2.179 178.052 176.000 -0.211 0.000 0.980 500 Q CA 2.336 58.072 55.803 -0.112 0.000 0.840 500 Q CB -0.255 28.425 28.738 -0.098 0.000 0.898 500 Q HN 0.612 nan 8.270 nan 0.000 0.424 501 F N 0.980 120.753 119.950 -0.296 0.000 2.134 501 F HA -0.162 4.011 4.527 -0.590 0.000 0.299 501 F C 2.121 177.819 175.800 -0.171 0.000 1.097 501 F CA 1.925 59.739 58.000 -0.310 0.000 1.264 501 F CB -0.575 38.355 39.000 -0.117 0.000 1.001 501 F HN 0.031 nan 8.300 nan 0.000 0.479 502 T N 0.058 114.535 114.554 -0.129 0.000 2.803 502 T HA -0.214 3.787 4.350 -0.583 0.000 0.269 502 T C 1.726 176.366 174.700 -0.100 0.000 1.052 502 T CA 1.866 63.872 62.100 -0.156 0.000 1.136 502 T CB -0.323 68.444 68.868 -0.168 0.000 0.864 502 T HN 0.430 nan 8.240 nan 0.000 0.467 503 E N 0.367 120.496 120.200 -0.119 0.000 2.158 503 E HA 0.058 4.059 4.350 -0.583 0.000 0.191 503 E C 2.072 178.601 176.600 -0.118 0.000 0.982 503 E CA 0.589 56.948 56.400 -0.069 0.000 0.823 503 E CB -0.129 29.530 29.700 -0.068 0.000 0.766 503 E HN 0.486 nan 8.360 nan 0.000 0.468 504 I N 0.662 121.090 120.570 -0.236 0.000 2.614 504 I HA -0.238 3.582 4.170 -0.583 0.000 0.258 504 I C 2.028 178.020 176.117 -0.207 0.000 1.189 504 I CA 0.308 61.490 61.300 -0.198 0.000 1.462 504 I CB -0.172 37.697 38.000 -0.219 0.000 1.092 504 I HN 0.250 nan 8.210 nan 0.000 0.442 505 C N 0.474 119.593 119.300 -0.302 0.000 2.500 505 C HA -0.050 4.060 4.460 -0.583 0.000 0.279 505 C C 2.675 177.695 174.990 0.050 0.000 1.288 505 C CA 0.051 58.943 59.018 -0.210 0.000 1.710 505 C CB -0.452 27.093 27.740 -0.325 0.000 2.052 505 C HN 0.386 nan 8.230 nan 0.000 0.488 506 I N 1.208 121.847 120.570 0.114 0.000 2.113 506 I HA -0.231 3.589 4.170 -0.583 0.000 0.238 506 I C 2.558 178.683 176.117 0.013 0.000 1.070 506 I CA 1.610 62.973 61.300 0.105 0.000 1.332 506 I CB -1.849 36.204 38.000 0.088 0.000 1.044 506 I HN 0.491 nan 8.210 nan 0.000 0.402 507 Q N 0.334 120.118 119.800 -0.026 0.000 2.522 507 Q HA -0.260 3.730 4.340 -0.583 0.000 0.216 507 Q C 1.813 177.766 176.000 -0.079 0.000 0.986 507 Q CA 1.411 57.176 55.803 -0.064 0.000 0.901 507 Q CB 0.114 28.804 28.738 -0.080 0.000 0.954 507 Q HN 0.416 nan 8.270 nan 0.000 0.502 508 Q N -2.099 117.671 119.800 -0.051 0.000 2.280 508 Q HA 0.195 4.186 4.340 -0.583 0.000 0.228 508 Q C 0.670 176.646 176.000 -0.040 0.000 0.857 508 Q CA 0.916 56.687 55.803 -0.053 0.000 0.939 508 Q CB 1.218 29.920 28.738 -0.060 0.000 1.114 508 Q HN 0.413 nan 8.270 nan 0.000 0.514 509 G N -1.101 107.696 108.800 -0.006 0.000 3.006 509 G HA2 -0.213 3.398 3.960 -0.583 0.000 0.195 509 G HA3 -0.213 3.398 3.960 -0.583 0.000 0.195 509 G C -0.502 174.433 174.900 0.059 0.000 1.034 509 G CA -0.381 44.719 45.100 -0.000 0.000 0.807 509 G HN 0.209 nan 8.290 nan 0.000 0.469 510 W N 3.603 124.841 121.300 -0.104 0.000 2.477 510 W HA 0.423 4.729 4.660 -0.590 0.000 0.339 510 W C 0.385 176.878 176.519 -0.044 0.000 1.195 510 W CA 0.581 57.879 57.345 -0.078 0.000 1.324 510 W CB 0.465 29.878 29.460 -0.079 0.000 1.170 510 W HN 0.095 nan 8.180 nan 0.000 0.570 511 K N 6.078 126.106 120.400 -0.620 0.000 2.360 511 K HA 0.495 4.466 4.320 -0.583 0.000 0.235 511 K C 0.062 175.998 176.600 -1.106 0.000 1.077 511 K CA -0.545 55.365 56.287 -0.627 0.000 1.035 511 K CB 0.231 32.522 32.500 -0.349 0.000 1.623 511 K HN 0.467 nan 8.250 nan 0.000 0.462 512 A N 2.923 125.000 122.820 -1.239 0.000 2.546 512 A HA 0.128 4.099 4.320 -0.583 0.000 0.243 512 A C -1.607 175.619 177.584 -0.598 0.000 1.063 512 A CA -0.813 50.482 52.037 -1.238 0.000 0.757 512 A CB -0.009 18.735 19.000 -0.428 0.000 0.991 512 A HN 0.434 nan 8.150 nan 0.000 0.503 513 P HA 0.032 nan 4.420 nan 0.000 0.245 513 P C 0.010 177.165 177.300 -0.241 0.000 1.212 513 P CA -0.163 62.809 63.100 -0.213 0.000 0.774 513 P CB 0.190 31.857 31.700 -0.054 0.000 0.999 514 R N -0.898 119.326 120.500 -0.459 0.000 3.333 514 R HA -0.125 3.865 4.340 -0.583 0.000 0.256 514 R C 0.578 176.706 176.300 -0.286 0.000 1.010 514 R CA 0.991 56.645 56.100 -0.743 0.000 0.680 514 R CB -2.552 27.425 30.300 -0.539 0.000 1.102 514 R HN 0.348 nan 8.270 nan 0.000 0.440 515 G N -0.709 108.087 108.800 -0.006 0.000 2.667 515 G HA2 0.458 4.068 3.960 -0.583 0.000 0.310 515 G HA3 0.458 4.068 3.960 -0.583 0.000 0.310 515 G C 0.653 175.649 174.900 0.160 0.000 1.259 515 G CA -0.293 44.862 45.100 0.093 0.000 1.019 515 G HN 0.207 nan 8.290 nan 0.000 0.496 516 R N -1.289 119.246 120.500 0.058 0.000 2.127 516 R HA 0.192 4.182 4.340 -0.583 0.000 0.217 516 R C -0.081 175.973 176.300 -0.411 0.000 1.074 516 R CA 1.023 57.035 56.100 -0.146 0.000 0.991 516 R CB -0.176 30.017 30.300 -0.179 0.000 0.895 516 R HN 0.323 nan 8.270 nan 0.000 0.450 517 F N 1.271 121.230 119.950 0.015 0.000 2.584 517 F HA 0.331 4.507 4.527 -0.585 0.000 0.328 517 F C -1.091 174.734 175.800 0.041 0.000 1.407 517 F CA -1.156 56.629 58.000 -0.358 0.000 1.145 517 F CB 0.978 39.544 39.000 -0.723 0.000 1.440 517 F HN -0.164 nan 8.300 nan 0.000 0.580 518 D N 1.845 122.514 120.400 0.448 0.000 2.359 518 D HA 0.193 4.484 4.640 -0.583 0.000 0.230 518 D C 0.120 176.759 176.300 0.565 0.000 1.118 518 D CA -0.095 54.218 54.000 0.522 0.000 0.844 518 D CB 2.297 43.442 40.800 0.575 0.000 1.059 518 D HN -0.012 nan 8.370 nan 0.000 0.493 519 V N 4.080 124.271 119.914 0.462 0.000 2.452 519 V HA -0.078 3.692 4.120 -0.583 0.000 0.286 519 V C 1.197 177.353 176.094 0.103 0.000 0.995 519 V CA 0.025 62.447 62.300 0.202 0.000 1.116 519 V CB -0.428 31.469 31.823 0.124 0.000 0.954 519 V HN 0.368 nan 8.190 nan 0.000 0.473 520 L N 8.502 129.687 121.223 -0.063 0.000 2.479 520 L HA 0.242 4.232 4.340 -0.583 0.000 0.270 520 L C -1.652 175.015 176.870 -0.338 0.000 1.236 520 L CA -0.988 53.651 54.840 -0.336 0.000 0.823 520 L CB 0.380 42.341 42.059 -0.164 0.000 1.098 520 L HN 0.476 nan 8.230 nan 0.000 0.500 521 P HA 0.290 nan 4.420 nan 0.000 0.290 521 P C -1.146 176.082 177.300 -0.120 0.000 1.283 521 P CA -0.667 62.220 63.100 -0.354 0.000 0.869 521 P CB 1.273 32.595 31.700 -0.629 0.000 1.100 522 L N 2.064 123.306 121.223 0.031 0.000 2.397 522 L HA 0.294 4.284 4.340 -0.583 0.000 0.271 522 L C 0.756 177.706 176.870 0.133 0.000 1.148 522 L CA -0.332 54.587 54.840 0.132 0.000 0.825 522 L CB 0.110 42.285 42.059 0.194 0.000 1.117 522 L HN 0.262 nan 8.230 nan 0.000 0.456 523 L N 5.114 126.442 121.223 0.175 0.000 2.366 523 L HA 0.450 4.440 4.340 -0.583 0.000 0.266 523 L C -0.741 176.122 176.870 -0.012 0.000 1.010 523 L CA -0.311 54.546 54.840 0.027 0.000 0.879 523 L CB 0.857 42.964 42.059 0.079 0.000 1.228 523 L HN 0.502 nan 8.230 nan 0.000 0.439 524 L N 3.617 124.830 121.223 -0.015 0.000 2.309 524 L HA 0.499 4.490 4.340 -0.583 0.000 0.282 524 L C -0.214 176.554 176.870 -0.170 0.000 1.036 524 L CA -0.389 54.419 54.840 -0.053 0.000 0.806 524 L CB 1.726 43.764 42.059 -0.034 0.000 1.220 524 L HN 0.540 nan 8.230 nan 0.000 0.429 525 Q N 2.539 122.241 119.800 -0.164 0.000 2.325 525 Q HA 0.708 4.699 4.340 -0.583 0.000 0.270 525 Q C -1.522 174.280 176.000 -0.329 0.000 1.020 525 Q CA -0.602 55.062 55.803 -0.232 0.000 0.785 525 Q CB 2.168 30.837 28.738 -0.117 0.000 1.259 525 Q HN 0.787 nan 8.270 nan 0.000 0.452 526 A N 4.077 126.627 122.820 -0.450 0.000 2.355 526 A HA 0.480 4.450 4.320 -0.583 0.000 0.317 526 A C -0.082 176.987 177.584 -0.857 0.000 1.094 526 A CA -0.510 50.970 52.037 -0.929 0.000 0.764 526 A CB 0.862 19.577 19.000 -0.474 0.000 1.230 526 A HN 0.996 nan 8.150 nan 0.000 0.448 527 N N 0.670 118.582 118.700 -1.313 0.000 2.708 527 N HA -0.245 4.146 4.740 -0.583 0.000 0.249 527 N C 1.123 176.464 175.510 -0.282 0.000 1.097 527 N CA 2.390 55.166 53.050 -0.457 0.000 0.710 527 N CB -0.932 37.465 38.487 -0.150 0.000 1.032 527 N HN 2.097 nan 8.380 nan 0.000 0.551 528 G N -1.412 107.214 108.800 -0.290 0.000 2.267 528 G HA2 -0.376 3.234 3.960 -0.583 0.000 0.257 528 G HA3 -0.376 3.234 3.960 -0.583 0.000 0.257 528 G C 0.390 175.219 174.900 -0.117 0.000 0.998 528 G CA 0.490 45.482 45.100 -0.181 0.000 0.620 528 G HN 0.536 nan 8.290 nan 0.000 0.529 529 N N 1.855 120.456 118.700 -0.165 0.000 2.267 529 N HA 0.203 4.593 4.740 -0.583 0.000 0.226 529 N C 0.008 175.449 175.510 -0.114 0.000 1.314 529 N CA 0.430 53.424 53.050 -0.094 0.000 0.887 529 N CB 0.164 38.589 38.487 -0.104 0.000 1.120 529 N HN 0.323 nan 8.380 nan 0.000 0.440 530 D N 0.923 121.294 120.400 -0.049 0.000 2.399 530 D HA 0.145 4.435 4.640 -0.583 0.000 0.241 530 D C -1.844 174.254 176.300 -0.336 0.000 1.133 530 D CA -0.599 53.302 54.000 -0.166 0.000 0.890 530 D CB 0.014 40.875 40.800 0.102 0.000 1.201 530 D HN 0.302 nan 8.370 nan 0.000 0.432 531 P HA 0.147 nan 4.420 nan 0.000 0.274 531 P C -0.713 176.364 177.300 -0.371 0.000 1.231 531 P CA -0.253 62.482 63.100 -0.609 0.000 0.790 531 P CB 1.140 32.075 31.700 -1.274 0.000 0.951 532 E N 1.013 121.062 120.200 -0.251 0.000 2.256 532 E HA 0.464 4.465 4.350 -0.583 0.000 0.267 532 E C -0.417 175.982 176.600 -0.335 0.000 0.892 532 E CA -0.994 55.239 56.400 -0.279 0.000 0.775 532 E CB 1.660 31.198 29.700 -0.270 0.000 1.207 532 E HN 0.370 nan 8.360 nan 0.000 0.420 533 L N 2.052 122.967 121.223 -0.513 0.000 2.399 533 L HA 0.525 4.516 4.340 -0.583 0.000 0.266 533 L C -0.797 175.549 176.870 -0.875 0.000 1.114 533 L CA -0.329 54.245 54.840 -0.442 0.000 0.804 533 L CB 0.361 42.246 42.059 -0.290 0.000 1.146 533 L HN 0.485 nan 8.230 nan 0.000 0.451 534 F N -0.027 119.749 119.950 -0.291 0.000 2.622 534 F HA 0.227 3.679 4.527 -1.792 0.000 0.318 534 F C -0.252 175.395 175.800 -0.255 0.000 1.135 534 F CA -0.606 57.108 58.000 -0.476 0.000 1.015 534 F CB 1.667 40.115 39.000 -0.920 0.000 1.275 534 F HN 0.344 nan 8.300 nan 0.000 0.457 535 Q N 4.284 124.071 119.800 -0.022 0.000 2.322 535 Q HA 0.489 4.480 4.340 -0.583 0.000 0.256 535 Q C -0.577 175.571 176.000 0.247 0.000 0.960 535 Q CA -0.449 55.420 55.803 0.110 0.000 0.934 535 Q CB 0.798 29.612 28.738 0.127 0.000 1.200 535 Q HN 0.703 nan 8.270 nan 0.000 0.435 536 I N 7.285 128.021 120.570 0.275 0.000 2.662 536 I HA 0.008 3.828 4.170 -0.583 0.000 0.285 536 I C -1.893 174.354 176.117 0.217 0.000 1.161 536 I CA -1.636 59.846 61.300 0.304 0.000 1.415 536 I CB 0.306 38.397 38.000 0.152 0.000 1.385 536 I HN 0.491 nan 8.210 nan 0.000 0.552 537 P HA -0.067 nan 4.420 nan 0.000 0.253 537 P C -1.923 175.443 177.300 0.111 0.000 1.159 537 P CA -0.557 62.637 63.100 0.157 0.000 0.779 537 P CB 0.015 31.790 31.700 0.124 0.000 0.745 538 P HA -0.265 nan 4.420 nan 0.000 0.218 538 P C 1.404 178.748 177.300 0.073 0.000 1.152 538 P CA 1.490 64.646 63.100 0.094 0.000 0.857 538 P CB -0.231 31.526 31.700 0.096 0.000 0.787 539 E N -0.304 119.935 120.200 0.065 0.000 2.409 539 E HA -0.128 3.873 4.350 -0.583 0.000 0.198 539 E C 1.573 178.197 176.600 0.040 0.000 1.024 539 E CA 0.969 57.398 56.400 0.048 0.000 0.861 539 E CB -0.947 28.778 29.700 0.042 0.000 0.788 539 E HN 0.341 nan 8.360 nan 0.000 0.521 540 L N 0.725 121.975 121.223 0.046 0.000 2.513 540 L HA 0.148 4.139 4.340 -0.583 0.000 0.222 540 L C 0.597 177.490 176.870 0.038 0.000 1.096 540 L CA -0.056 54.805 54.840 0.035 0.000 0.857 540 L CB 0.663 42.737 42.059 0.026 0.000 1.026 540 L HN -0.119 nan 8.230 nan 0.000 0.469 541 V N 2.514 122.456 119.914 0.045 0.000 2.304 541 V HA 0.130 3.900 4.120 -0.583 0.000 0.262 541 V C 0.060 176.186 176.094 0.054 0.000 1.061 541 V CA -0.482 61.844 62.300 0.044 0.000 0.872 541 V CB 1.098 32.944 31.823 0.038 0.000 1.077 541 V HN 0.062 nan 8.190 nan 0.000 0.480 542 L N 5.835 127.091 121.223 0.055 0.000 2.367 542 L HA 0.457 4.447 4.340 -0.583 0.000 0.275 542 L C 0.105 177.005 176.870 0.049 0.000 1.129 542 L CA 0.765 55.626 54.840 0.036 0.000 0.839 542 L CB 0.431 42.502 42.059 0.021 0.000 1.133 542 L HN 0.665 nan 8.230 nan 0.000 0.453 543 E N 3.266 123.474 120.200 0.015 0.000 2.336 543 E HA 0.621 4.621 4.350 -0.583 0.000 0.267 543 E C -1.515 175.030 176.600 -0.093 0.000 0.906 543 E CA -1.020 55.390 56.400 0.018 0.000 0.781 543 E CB 2.511 32.263 29.700 0.085 0.000 1.261 543 E HN 0.397 nan 8.360 nan 0.000 0.436 544 V N 3.081 122.914 119.914 -0.136 0.000 2.444 544 V HA 0.342 4.112 4.120 -0.583 0.000 0.294 544 V C -2.327 173.736 176.094 -0.053 0.000 1.022 544 V CA -1.873 60.300 62.300 -0.211 0.000 0.850 544 V CB 1.590 33.056 31.823 -0.595 0.000 0.992 544 V HN 0.548 nan 8.190 nan 0.000 0.426 545 P HA 0.286 nan 4.420 nan 0.000 0.276 545 P C -0.880 176.463 177.300 0.072 0.000 1.235 545 P CA -0.180 62.921 63.100 0.003 0.000 0.772 545 P CB 1.113 32.812 31.700 -0.001 0.000 0.871 546 I N 5.164 125.814 120.570 0.134 0.000 2.312 546 I HA 0.291 4.111 4.170 -0.583 0.000 0.291 546 I C 1.180 177.512 176.117 0.358 0.000 1.031 546 I CA -0.305 61.156 61.300 0.268 0.000 1.293 546 I CB 0.056 38.287 38.000 0.386 0.000 1.403 546 I HN 0.412 nan 8.210 nan 0.000 0.484 547 R N 5.206 125.915 120.500 0.348 0.000 2.807 547 R HA 0.487 4.477 4.340 -0.583 0.000 0.276 547 R C -0.947 175.480 176.300 0.212 0.000 0.979 547 R CA -0.699 55.627 56.100 0.377 0.000 0.928 547 R CB 1.925 32.380 30.300 0.258 0.000 1.191 547 R HN 0.518 nan 8.270 nan 0.000 0.471 548 H N 3.051 122.037 119.070 -0.140 0.000 2.467 548 H HA 0.280 4.487 4.556 -0.583 0.000 0.331 548 H C -1.695 173.295 175.328 -0.562 0.000 1.120 548 H CA -2.007 53.696 56.048 -0.576 0.000 1.270 548 H CB 2.134 31.322 29.762 -0.958 0.000 1.466 548 H HN 0.381 nan 8.280 nan 0.000 0.504 549 P HA 0.063 nan 4.420 nan 0.000 0.258 549 P C 0.008 177.096 177.300 -0.353 0.000 1.319 549 P CA 0.671 63.181 63.100 -0.983 0.000 0.785 549 P CB 0.435 31.264 31.700 -1.451 0.000 1.252 550 K N -1.720 118.619 120.400 -0.102 0.000 2.726 550 K HA 0.182 4.152 4.320 -0.583 0.000 0.189 550 K C 0.335 176.994 176.600 0.098 0.000 1.691 550 K CA 0.004 56.248 56.287 -0.071 0.000 1.250 550 K CB 0.430 32.833 32.500 -0.161 0.000 1.705 550 K HN 0.052 nan 8.250 nan 0.000 0.606 551 F N 3.076 122.796 119.950 -0.382 0.000 2.384 551 F HA 0.138 4.315 4.527 -0.583 0.000 0.359 551 F C 0.355 175.839 175.800 -0.527 0.000 1.143 551 F CA -0.815 56.809 58.000 -0.628 0.000 1.216 551 F CB 0.682 38.927 39.000 -1.258 0.000 1.512 551 F HN -0.062 nan 8.300 nan 0.000 0.573 552 D N 2.173 122.563 120.400 -0.016 0.000 2.265 552 D HA -0.201 4.090 4.640 -0.583 0.000 0.208 552 D C 1.963 178.318 176.300 0.093 0.000 0.977 552 D CA 1.169 55.200 54.000 0.052 0.000 0.871 552 D CB -0.012 40.852 40.800 0.106 0.000 0.925 552 D HN 0.663 nan 8.370 nan 0.000 0.485 553 W N -0.626 120.788 121.300 0.189 0.000 2.678 553 W HA 0.042 4.352 4.660 -0.583 0.000 0.256 553 W C 1.342 177.972 176.519 0.185 0.000 1.280 553 W CA -0.431 56.996 57.345 0.138 0.000 1.345 553 W CB -1.125 28.377 29.460 0.070 0.000 1.118 553 W HN -0.133 nan 8.180 nan 0.000 0.629 554 F N 3.949 123.597 119.950 -0.504 0.000 2.120 554 F HA -0.268 3.909 4.527 -0.583 0.000 0.300 554 F C 2.675 178.473 175.800 -0.003 0.000 1.095 554 F CA 3.217 60.984 58.000 -0.389 0.000 1.249 554 F CB -0.319 38.415 39.000 -0.444 0.000 0.995 554 F HN -0.105 nan 8.300 nan 0.000 0.480 555 K N -0.626 119.846 120.400 0.120 0.000 2.211 555 K HA -0.201 3.769 4.320 -0.583 0.000 0.204 555 K C 1.400 178.030 176.600 0.049 0.000 1.047 555 K CA 1.851 58.189 56.287 0.086 0.000 0.935 555 K CB -0.692 31.873 32.500 0.109 0.000 0.728 555 K HN 0.235 nan 8.250 nan 0.000 0.452 556 D N 1.361 121.818 120.400 0.094 0.000 2.310 556 D HA -0.074 4.216 4.640 -0.583 0.000 0.212 556 D C 1.836 178.170 176.300 0.056 0.000 0.965 556 D CA 0.764 54.822 54.000 0.098 0.000 0.879 556 D CB -0.003 40.890 40.800 0.155 0.000 0.921 556 D HN 0.294 nan 8.370 nan 0.000 0.510 557 L N 0.061 121.277 121.223 -0.012 0.000 2.275 557 L HA -0.030 3.961 4.340 -0.583 0.000 0.215 557 L C 1.565 178.429 176.870 -0.009 0.000 1.119 557 L CA 0.705 55.509 54.840 -0.060 0.000 0.790 557 L CB -0.443 41.449 42.059 -0.279 0.000 0.919 557 L HN 0.091 nan 8.230 nan 0.000 0.443 558 G N 0.715 109.515 108.800 -0.000 0.000 2.221 558 G HA2 -0.278 3.333 3.960 -0.583 0.000 0.265 558 G HA3 -0.278 3.333 3.960 -0.583 0.000 0.265 558 G C 0.033 174.974 174.900 0.069 0.000 1.041 558 G CA -0.089 45.045 45.100 0.056 0.000 0.807 558 G HN 0.240 nan 8.290 nan 0.000 0.502 559 L N -0.269 120.925 121.223 -0.048 0.000 2.334 559 L HA 0.757 4.747 4.340 -0.583 0.000 0.277 559 L C 0.641 177.380 176.870 -0.219 0.000 1.075 559 L CA -0.547 54.213 54.840 -0.133 0.000 0.804 559 L CB 1.557 43.480 42.059 -0.227 0.000 1.174 559 L HN 0.480 nan 8.230 nan 0.000 0.438 560 K N 1.888 121.976 120.400 -0.519 0.000 2.575 560 K HA 0.484 4.454 4.320 -0.583 0.000 0.279 560 K C -2.039 174.540 176.600 -0.035 0.000 0.969 560 K CA -1.016 55.116 56.287 -0.258 0.000 0.868 560 K CB 2.451 34.739 32.500 -0.353 0.000 1.457 560 K HN 0.582 nan 8.250 nan 0.000 0.426 561 W N 2.350 123.661 121.300 0.018 0.000 3.062 561 W HA 0.387 4.701 4.660 -0.577 0.000 0.336 561 W C -1.292 175.340 176.519 0.189 0.000 1.224 561 W CA -0.885 56.559 57.345 0.164 0.000 1.159 561 W CB 1.812 31.247 29.460 -0.042 0.000 1.454 561 W HN 0.705 nan 8.180 nan 0.000 0.569 562 Y N 0.092 120.332 120.300 -0.099 0.000 2.301 562 Y HA 0.579 4.783 4.550 -0.577 0.000 0.325 562 Y C 0.949 177.083 175.900 0.390 0.000 1.203 562 Y CA -0.199 57.910 58.100 0.015 0.000 1.255 562 Y CB 0.511 38.828 38.460 -0.239 0.000 1.232 562 Y HN 0.439 nan 8.280 nan 0.000 0.501 563 G N 1.684 110.713 108.800 0.382 0.000 2.623 563 G HA2 0.003 3.613 3.960 -0.583 0.000 0.214 563 G HA3 0.003 3.613 3.960 -0.583 0.000 0.214 563 G C -0.295 174.933 174.900 0.546 0.000 1.138 563 G CA -0.001 45.401 45.100 0.504 0.000 0.794 563 G HN 0.532 nan 8.290 nan 0.000 0.535 564 L N 2.669 124.175 121.223 0.472 0.000 2.264 564 L HA 0.461 4.452 4.340 -0.583 0.000 0.287 564 L C -2.278 174.734 176.870 0.236 0.000 1.039 564 L CA -2.655 52.365 54.840 0.299 0.000 0.829 564 L CB 1.564 43.738 42.059 0.193 0.000 1.211 564 L HN -0.173 nan 8.230 nan 0.000 0.427 565 P HA 0.322 nan 4.420 nan 0.000 0.287 565 P C -1.301 175.913 177.300 -0.144 0.000 1.294 565 P CA -0.373 62.566 63.100 -0.268 0.000 0.776 565 P CB 1.504 32.643 31.700 -0.936 0.000 0.889 566 A N 4.347 127.084 122.820 -0.138 0.000 2.984 566 A HA 0.331 4.302 4.320 -0.583 0.000 0.320 566 A C -0.203 177.137 177.584 -0.406 0.000 1.142 566 A CA -0.593 51.296 52.037 -0.246 0.000 0.772 566 A CB 0.349 19.233 19.000 -0.193 0.000 1.195 566 A HN 0.286 nan 8.150 nan 0.000 0.459 567 V N 2.379 121.913 119.914 -0.632 0.000 2.539 567 V HA 0.075 3.845 4.120 -0.583 0.000 0.300 567 V C 1.307 176.926 176.094 -0.791 0.000 1.019 567 V CA 1.646 63.497 62.300 -0.749 0.000 1.160 567 V CB 0.649 31.829 31.823 -1.072 0.000 0.901 567 V HN 1.040 nan 8.190 nan 0.000 0.481 568 S N 1.732 117.171 115.700 -0.436 0.000 2.733 568 S HA 0.058 4.179 4.470 -0.583 0.000 0.247 568 S C 0.901 175.402 174.600 -0.165 0.000 1.043 568 S CA -0.037 57.990 58.200 -0.288 0.000 1.066 568 S CB -0.043 63.035 63.200 -0.203 0.000 1.045 568 S HN 0.835 nan 8.310 nan 0.000 0.586 569 N N 1.211 119.810 118.700 -0.168 0.000 2.203 569 N HA 0.267 4.657 4.740 -0.583 0.000 0.207 569 N C 0.077 175.568 175.510 -0.031 0.000 1.130 569 N CA -0.245 52.745 53.050 -0.100 0.000 0.861 569 N CB -0.182 38.230 38.487 -0.124 0.000 1.005 569 N HN 0.379 nan 8.380 nan 0.000 0.507 570 M N 0.471 120.072 119.600 0.001 0.000 2.371 570 M HA 0.362 4.492 4.480 -0.583 0.000 0.301 570 M C -0.435 175.966 176.300 0.168 0.000 1.173 570 M CA -0.849 54.515 55.300 0.107 0.000 1.020 570 M CB 1.967 34.665 32.600 0.165 0.000 1.490 570 M HN 0.001 nan 8.290 nan 0.000 0.485 571 L N 2.361 123.688 121.223 0.174 0.000 2.305 571 L HA 0.490 4.481 4.340 -0.583 0.000 0.284 571 L C -1.424 175.538 176.870 0.152 0.000 1.013 571 L CA -0.971 53.960 54.840 0.151 0.000 0.819 571 L CB 1.197 43.299 42.059 0.071 0.000 1.227 571 L HN 0.543 nan 8.230 nan 0.000 0.417 572 L N 5.048 126.366 121.223 0.158 0.000 2.265 572 L HA 0.401 4.392 4.340 -0.583 0.000 0.288 572 L C -0.354 176.536 176.870 0.033 0.000 1.058 572 L CA 0.375 55.194 54.840 -0.035 0.000 0.809 572 L CB 1.154 43.182 42.059 -0.052 0.000 1.179 572 L HN 0.701 nan 8.230 nan 0.000 0.429 573 E N 5.686 125.823 120.200 -0.105 0.000 2.145 573 E HA 0.523 4.523 4.350 -0.583 0.000 0.270 573 E C -1.396 175.121 176.600 -0.139 0.000 0.906 573 E CA -0.432 55.922 56.400 -0.076 0.000 0.761 573 E CB 0.911 30.559 29.700 -0.087 0.000 1.116 573 E HN 0.698 nan 8.360 nan 0.000 0.408 574 I N 3.474 123.970 120.570 -0.124 0.000 2.478 574 I HA 0.314 4.134 4.170 -0.583 0.000 0.287 574 I C 0.722 176.582 176.117 -0.428 0.000 1.042 574 I CA -0.762 60.321 61.300 -0.361 0.000 1.067 574 I CB 2.068 39.850 38.000 -0.365 0.000 1.233 574 I HN 0.863 nan 8.210 nan 0.000 0.431 575 G N 4.258 112.730 108.800 -0.548 0.000 2.379 575 G HA2 -0.130 3.480 3.960 -0.583 0.000 0.297 575 G HA3 -0.130 3.480 3.960 -0.583 0.000 0.297 575 G C 1.061 175.994 174.900 0.054 0.000 1.004 575 G CA 0.926 45.940 45.100 -0.144 0.000 0.921 575 G HN 1.536 nan 8.290 nan 0.000 0.511 576 G N -1.823 106.964 108.800 -0.021 0.000 2.284 576 G HA2 -0.270 3.340 3.960 -0.583 0.000 0.247 576 G HA3 -0.270 3.340 3.960 -0.583 0.000 0.247 576 G C 0.630 175.487 174.900 -0.071 0.000 1.012 576 G CA 0.487 45.588 45.100 0.003 0.000 0.618 576 G HN 1.293 nan 8.290 nan 0.000 0.521 577 L N 1.012 122.141 121.223 -0.157 0.000 2.439 577 L HA 0.516 4.506 4.340 -0.583 0.000 0.269 577 L C 0.394 177.050 176.870 -0.356 0.000 1.179 577 L CA -0.039 54.595 54.840 -0.343 0.000 0.828 577 L CB 0.708 42.458 42.059 -0.514 0.000 1.106 577 L HN 0.243 nan 8.230 nan 0.000 0.467 578 E N 2.522 122.433 120.200 -0.482 0.000 2.191 578 E HA 0.371 4.371 4.350 -0.583 0.000 0.263 578 E C -1.521 174.775 176.600 -0.506 0.000 0.881 578 E CA -0.410 55.786 56.400 -0.340 0.000 0.757 578 E CB 1.638 31.233 29.700 -0.175 0.000 1.147 578 E HN 0.258 nan 8.360 nan 0.000 0.414 579 F N 1.842 121.754 119.950 -0.063 0.000 2.293 579 F HA 0.112 4.287 4.527 -0.586 0.000 0.370 579 F C 1.462 177.281 175.800 0.033 0.000 1.090 579 F CA -0.579 57.407 58.000 -0.025 0.000 1.133 579 F CB 1.236 40.203 39.000 -0.054 0.000 1.360 579 F HN 0.415 nan 8.300 nan 0.000 0.489 580 S N 1.208 117.002 115.700 0.156 0.000 2.515 580 S HA 0.258 4.379 4.470 -0.583 0.000 0.231 580 S C 0.788 175.496 174.600 0.181 0.000 0.987 580 S CA 0.267 58.548 58.200 0.136 0.000 0.936 580 S CB 0.043 63.298 63.200 0.091 0.000 0.766 580 S HN 0.507 nan 8.310 nan 0.000 0.528 581 A N 1.034 124.015 122.820 0.269 0.000 2.466 581 A HA 0.583 4.553 4.320 -0.583 0.000 0.291 581 A C -0.078 177.725 177.584 0.364 0.000 1.234 581 A CA -0.670 51.562 52.037 0.326 0.000 0.752 581 A CB 0.120 19.363 19.000 0.405 0.000 1.153 581 A HN 0.964 nan 8.150 nan 0.000 0.458 582 C N 0.786 120.240 119.300 0.257 0.000 3.327 582 C HA 0.469 4.579 4.460 -0.583 0.000 0.192 582 C C -2.596 172.493 174.990 0.165 0.000 1.603 582 C CA -1.876 57.264 59.018 0.203 0.000 1.222 582 C CB -0.261 27.639 27.740 0.267 0.000 1.981 582 C HN 0.574 nan 8.230 nan 0.000 0.563 583 P HA 0.245 nan 4.420 nan 0.000 0.264 583 P C -0.592 176.667 177.300 -0.067 0.000 1.183 583 P CA 1.113 64.124 63.100 -0.147 0.000 0.763 583 P CB 0.442 32.042 31.700 -0.165 0.000 0.807 584 F N 0.057 119.923 119.950 -0.141 0.000 2.613 584 F HA 0.796 4.975 4.527 -0.580 0.000 0.314 584 F C -0.732 174.980 175.800 -0.145 0.000 1.075 584 F CA -1.348 56.588 58.000 -0.106 0.000 0.945 584 F CB 1.513 40.328 39.000 -0.310 0.000 1.310 584 F HN 0.428 nan 8.300 nan 0.000 0.467 585 S N -0.168 115.673 115.700 0.234 0.000 2.550 585 S HA 0.914 5.034 4.470 -0.583 0.000 0.270 585 S C -0.742 173.835 174.600 -0.038 0.000 1.145 585 S CA -0.157 58.098 58.200 0.093 0.000 0.852 585 S CB 1.459 64.778 63.200 0.197 0.000 1.119 585 S HN 1.524 nan 8.310 nan 0.000 0.465 586 G N 0.029 108.753 108.800 -0.126 0.000 3.009 586 G HA2 0.713 4.324 3.960 -0.583 0.000 0.193 586 G HA3 0.713 4.324 3.960 -0.583 0.000 0.193 586 G C -1.310 173.608 174.900 0.031 0.000 1.636 586 G CA -0.018 44.922 45.100 -0.267 0.000 0.832 586 G HN 1.319 nan 8.290 nan 0.000 0.795 587 W N -1.607 119.690 121.300 -0.005 0.000 3.059 587 W HA 0.752 5.061 4.660 -0.584 0.000 0.329 587 W C -1.706 174.807 176.519 -0.009 0.000 1.246 587 W CA -2.216 55.138 57.345 0.015 0.000 1.190 587 W CB 0.269 29.783 29.460 0.090 0.000 1.423 587 W HN 0.419 nan 8.180 nan 0.000 0.571 588 Y N 2.651 123.150 120.300 0.332 0.000 2.336 588 Y HA 0.316 4.516 4.550 -0.583 0.000 0.331 588 Y C 0.965 176.930 175.900 0.108 0.000 1.211 588 Y CA -0.606 57.562 58.100 0.113 0.000 1.346 588 Y CB 1.216 39.631 38.460 -0.074 0.000 1.271 588 Y HN 0.435 nan 8.280 nan 0.000 0.538 589 M N 2.359 122.111 119.600 0.254 0.000 2.300 589 M HA 0.338 4.468 4.480 -0.583 0.000 0.348 589 M C 1.104 177.395 176.300 -0.015 0.000 1.151 589 M CA -0.039 55.335 55.300 0.124 0.000 1.046 589 M CB 1.329 33.978 32.600 0.082 0.000 1.647 589 M HN 0.876 nan 8.290 nan 0.000 0.451 590 G N 1.503 110.259 108.800 -0.074 0.000 2.556 590 G HA2 -0.322 3.288 3.960 -0.583 0.000 0.220 590 G HA3 -0.322 3.288 3.960 -0.583 0.000 0.220 590 G C 1.158 175.900 174.900 -0.264 0.000 1.156 590 G CA 1.855 46.832 45.100 -0.206 0.000 0.766 590 G HN 0.898 nan 8.290 nan 0.000 0.583 591 T N -0.706 113.738 114.554 -0.184 0.000 2.849 591 T HA -0.082 3.919 4.350 -0.583 0.000 0.270 591 T C 1.935 176.458 174.700 -0.295 0.000 1.066 591 T CA 1.710 63.654 62.100 -0.260 0.000 1.130 591 T CB -0.354 68.330 68.868 -0.307 0.000 0.864 591 T HN 0.550 nan 8.240 nan 0.000 0.481 592 E N 0.945 120.988 120.200 -0.262 0.000 2.097 592 E HA -0.093 3.907 4.350 -0.583 0.000 0.196 592 E C 2.071 178.372 176.600 -0.499 0.000 1.000 592 E CA 1.615 57.864 56.400 -0.253 0.000 0.804 592 E CB -0.347 29.341 29.700 -0.021 0.000 0.740 592 E HN 0.641 nan 8.360 nan 0.000 0.454 593 I N -0.118 119.971 120.570 -0.802 0.000 2.364 593 I HA -0.018 3.803 4.170 -0.583 0.000 0.241 593 I C 2.605 178.103 176.117 -1.033 0.000 1.082 593 I CA 0.830 61.366 61.300 -1.274 0.000 1.401 593 I CB -0.513 36.493 38.000 -1.657 0.000 1.126 593 I HN 0.072 nan 8.210 nan 0.000 0.429 594 G N 0.762 109.172 108.800 -0.650 0.000 2.422 594 G HA2 -0.120 3.490 3.960 -0.583 0.000 0.218 594 G HA3 -0.120 3.490 3.960 -0.583 0.000 0.218 594 G C 1.609 176.430 174.900 -0.131 0.000 1.146 594 G CA 1.012 45.954 45.100 -0.263 0.000 0.769 594 G HN 0.218 nan 8.290 nan 0.000 0.547 595 V N 0.152 119.939 119.914 -0.212 0.000 2.403 595 V HA 0.070 3.840 4.120 -0.583 0.000 0.239 595 V C 2.802 178.817 176.094 -0.132 0.000 1.041 595 V CA 1.001 63.210 62.300 -0.151 0.000 1.051 595 V CB -0.244 31.458 31.823 -0.200 0.000 0.704 595 V HN 0.121 nan 8.190 nan 0.000 0.472 596 R N 0.584 120.970 120.500 -0.191 0.000 2.051 596 R HA -0.013 3.978 4.340 -0.583 0.000 0.225 596 R C 1.986 178.221 176.300 -0.108 0.000 1.155 596 R CA 1.436 57.450 56.100 -0.143 0.000 0.945 596 R CB -1.164 29.040 30.300 -0.160 0.000 0.840 596 R HN 0.461 nan 8.270 nan 0.000 0.432 597 D N 0.242 120.486 120.400 -0.259 0.000 2.123 597 D HA -0.158 4.132 4.640 -0.583 0.000 0.196 597 D C 2.064 178.380 176.300 0.026 0.000 0.992 597 D CA 1.319 55.172 54.000 -0.246 0.000 0.833 597 D CB -0.201 40.016 40.800 -0.972 0.000 0.954 597 D HN 0.369 nan 8.370 nan 0.000 0.455 598 Y N -0.342 119.849 120.300 -0.182 0.000 2.347 598 Y HA -0.038 4.162 4.550 -0.583 0.000 0.294 598 Y C 2.422 178.363 175.900 0.068 0.000 1.117 598 Y CA 0.191 58.277 58.100 -0.023 0.000 1.184 598 Y CB 0.312 38.730 38.460 -0.070 0.000 1.047 598 Y HN 0.018 nan 8.280 nan 0.000 0.546 599 C N -0.754 118.652 119.300 0.177 0.000 2.912 599 C HA 0.139 4.249 4.460 -0.583 0.000 0.274 599 C C 0.308 175.343 174.990 0.074 0.000 1.248 599 C CA -0.701 58.387 59.018 0.117 0.000 1.694 599 C CB -0.819 26.963 27.740 0.071 0.000 2.024 599 C HN 0.254 nan 8.230 nan 0.000 0.605 600 D N 1.862 122.299 120.400 0.061 0.000 2.472 600 D HA 0.009 4.299 4.640 -0.583 0.000 0.237 600 D C 1.105 177.444 176.300 0.066 0.000 1.141 600 D CA 0.475 54.500 54.000 0.041 0.000 0.875 600 D CB 0.507 41.330 40.800 0.039 0.000 1.192 600 D HN 0.204 nan 8.370 nan 0.000 0.450 601 N N 0.401 119.128 118.700 0.046 0.000 2.223 601 N HA -0.144 4.247 4.740 -0.583 0.000 0.185 601 N C 1.361 176.902 175.510 0.052 0.000 1.016 601 N CA 0.805 53.886 53.050 0.052 0.000 0.863 601 N CB -0.119 38.391 38.487 0.039 0.000 0.983 601 N HN 0.399 nan 8.380 nan 0.000 0.429 602 S N -0.141 115.589 115.700 0.049 0.000 2.631 602 S HA 0.214 4.335 4.470 -0.583 0.000 0.217 602 S C 1.091 175.729 174.600 0.062 0.000 0.958 602 S CA -0.238 57.991 58.200 0.047 0.000 0.920 602 S CB 0.524 63.751 63.200 0.044 0.000 0.776 602 S HN 0.011 nan 8.310 nan 0.000 0.517 603 R N 0.217 120.772 120.500 0.093 0.000 2.893 603 R HA 0.387 4.378 4.340 -0.583 0.000 0.159 603 R C 0.696 177.072 176.300 0.127 0.000 1.366 603 R CA -0.542 55.649 56.100 0.152 0.000 0.929 603 R CB -1.115 29.328 30.300 0.239 0.000 1.796 603 R HN 0.291 nan 8.270 nan 0.000 0.464 604 Y N 1.693 122.101 120.300 0.180 0.000 2.574 604 Y HA -0.086 4.114 4.550 -0.584 0.000 0.294 604 Y C 0.559 176.527 175.900 0.114 0.000 1.142 604 Y CA 0.611 58.812 58.100 0.167 0.000 1.314 604 Y CB -0.691 37.932 38.460 0.272 0.000 0.991 604 Y HN 0.498 nan 8.280 nan 0.000 0.555 605 N N 1.288 120.119 118.700 0.219 0.000 2.780 605 N HA -0.239 4.151 4.740 -0.583 0.000 0.296 605 N C 0.289 175.889 175.510 0.151 0.000 1.074 605 N CA 0.843 53.984 53.050 0.152 0.000 0.806 605 N CB -0.997 37.550 38.487 0.099 0.000 0.966 605 N HN 0.656 nan 8.380 nan 0.000 0.585 606 I N -1.681 118.990 120.570 0.167 0.000 3.976 606 I HA 0.135 3.956 4.170 -0.583 0.000 0.337 606 I C 1.390 177.606 176.117 0.166 0.000 1.359 606 I CA -0.555 60.829 61.300 0.140 0.000 1.098 606 I CB -0.075 37.977 38.000 0.086 0.000 1.027 606 I HN 0.216 nan 8.210 nan 0.000 0.394 607 L N 1.251 122.586 121.223 0.187 0.000 1.990 607 L HA -0.208 3.783 4.340 -0.583 0.000 0.213 607 L C 2.669 179.740 176.870 0.336 0.000 1.072 607 L CA 1.990 56.977 54.840 0.246 0.000 0.755 607 L CB -0.557 41.617 42.059 0.191 0.000 0.889 607 L HN 0.370 nan 8.230 nan 0.000 0.432 608 E N -0.114 120.271 120.200 0.308 0.000 2.049 608 E HA -0.276 3.724 4.350 -0.583 0.000 0.198 608 E C 2.030 178.690 176.600 0.100 0.000 1.007 608 E CA 1.832 58.362 56.400 0.216 0.000 0.809 608 E CB -0.123 29.654 29.700 0.128 0.000 0.749 608 E HN 0.567 nan 8.360 nan 0.000 0.450 609 E N 0.264 120.518 120.200 0.090 0.000 2.070 609 E HA -0.203 3.797 4.350 -0.583 0.000 0.197 609 E C 2.222 178.858 176.600 0.060 0.000 1.004 609 E CA 1.586 58.012 56.400 0.044 0.000 0.805 609 E CB -0.148 29.583 29.700 0.052 0.000 0.744 609 E HN 0.095 nan 8.360 nan 0.000 0.451 610 V N 1.413 121.431 119.914 0.173 0.000 2.427 610 V HA -0.251 3.519 4.120 -0.583 0.000 0.248 610 V C 2.350 178.581 176.094 0.228 0.000 1.051 610 V CA 1.693 64.181 62.300 0.314 0.000 1.048 610 V CB -0.819 31.273 31.823 0.448 0.000 0.666 610 V HN 0.344 nan 8.190 nan 0.000 0.456 611 A N 0.083 123.031 122.820 0.213 0.000 1.883 611 A HA -0.259 3.711 4.320 -0.583 0.000 0.217 611 A C 2.309 179.861 177.584 -0.054 0.000 1.186 611 A CA 2.146 54.283 52.037 0.166 0.000 0.624 611 A CB -0.485 18.651 19.000 0.227 0.000 0.822 611 A HN 0.530 nan 8.150 nan 0.000 0.444 612 K N -0.159 120.165 120.400 -0.127 0.000 2.020 612 K HA -0.161 3.809 4.320 -0.583 0.000 0.212 612 K C 1.972 178.389 176.600 -0.305 0.000 1.050 612 K CA 1.775 57.938 56.287 -0.208 0.000 0.929 612 K CB -0.215 32.177 32.500 -0.180 0.000 0.714 612 K HN 0.386 nan 8.250 nan 0.000 0.443 613 K N 0.189 120.328 120.400 -0.436 0.000 2.360 613 K HA -0.058 3.913 4.320 -0.583 0.000 0.201 613 K C 1.797 177.822 176.600 -0.958 0.000 1.046 613 K CA 0.979 56.732 56.287 -0.890 0.000 0.945 613 K CB 0.007 31.606 32.500 -1.501 0.000 0.750 613 K HN 0.239 nan 8.250 nan 0.000 0.464 614 M N -0.040 119.279 119.600 -0.469 0.000 2.509 614 M HA -0.021 4.109 4.480 -0.583 0.000 0.250 614 M C -0.260 175.912 176.300 -0.213 0.000 1.132 614 M CA 0.232 55.377 55.300 -0.259 0.000 1.080 614 M CB -0.026 32.600 32.600 0.043 0.000 1.408 614 M HN 0.019 nan 8.290 nan 0.000 0.484 615 D N 2.205 122.469 120.400 -0.226 0.000 2.737 615 D HA -0.131 4.160 4.640 -0.583 0.000 0.238 615 D C -1.514 174.719 176.300 -0.112 0.000 1.157 615 D CA 0.394 54.288 54.000 -0.177 0.000 0.694 615 D CB -0.653 40.038 40.800 -0.181 0.000 1.021 615 D HN 0.221 nan 8.370 nan 0.000 0.420 616 L N -0.851 120.318 121.223 -0.090 0.000 2.333 616 L HA 0.675 4.665 4.340 -0.583 0.000 0.269 616 L C 0.288 177.097 176.870 -0.101 0.000 1.010 616 L CA -1.302 53.516 54.840 -0.037 0.000 0.818 616 L CB 0.904 43.003 42.059 0.066 0.000 1.306 616 L HN -0.091 nan 8.230 nan 0.000 0.430 617 D N 1.458 121.821 120.400 -0.062 0.000 2.368 617 D HA 0.141 4.431 4.640 -0.583 0.000 0.268 617 D C 0.367 176.536 176.300 -0.219 0.000 1.298 617 D CA 0.676 54.612 54.000 -0.107 0.000 0.938 617 D CB 0.561 41.343 40.800 -0.029 0.000 1.101 617 D HN 0.631 nan 8.370 nan 0.000 0.509 618 M N 2.844 122.156 119.600 -0.480 0.000 2.383 618 M HA 0.168 4.299 4.480 -0.583 0.000 0.247 618 M C 1.693 177.755 176.300 -0.397 0.000 1.117 618 M CA -0.191 54.502 55.300 -1.013 0.000 0.995 618 M CB 0.428 32.218 32.600 -1.350 0.000 1.480 618 M HN 0.286 nan 8.290 nan 0.000 0.485 619 R N 1.790 122.185 120.500 -0.175 0.000 2.075 619 R HA -0.052 3.939 4.340 -0.583 0.000 0.232 619 R C 0.244 176.570 176.300 0.043 0.000 1.126 619 R CA 1.020 57.086 56.100 -0.057 0.000 0.963 619 R CB -0.097 30.177 30.300 -0.043 0.000 0.858 619 R HN 0.365 nan 8.270 nan 0.000 0.435 620 K N 0.044 120.504 120.400 0.099 0.000 2.292 620 K HA 0.242 4.212 4.320 -0.583 0.000 0.257 620 K C 0.534 177.295 176.600 0.268 0.000 0.940 620 K CA -0.354 56.023 56.287 0.149 0.000 0.811 620 K CB 1.893 34.452 32.500 0.097 0.000 1.120 620 K HN -0.137 nan 8.250 nan 0.000 0.428 621 T N -1.768 112.918 114.554 0.220 0.000 2.881 621 T HA -0.206 3.795 4.350 -0.583 0.000 0.270 621 T C 1.785 176.536 174.700 0.085 0.000 1.068 621 T CA 1.531 63.728 62.100 0.162 0.000 1.131 621 T CB -0.494 68.415 68.868 0.068 0.000 0.871 621 T HN 0.640 nan 8.240 nan 0.000 0.479 622 S N 1.910 117.662 115.700 0.087 0.000 2.595 622 S HA -0.038 4.083 4.470 -0.583 0.000 0.235 622 S C 2.056 176.701 174.600 0.076 0.000 0.974 622 S CA 0.707 58.942 58.200 0.058 0.000 0.942 622 S CB -0.831 62.398 63.200 0.048 0.000 0.766 622 S HN 0.772 nan 8.310 nan 0.000 0.536 623 S N 1.613 117.394 115.700 0.135 0.000 2.527 623 S HA 0.240 4.361 4.470 -0.583 0.000 0.222 623 S C 0.926 175.607 174.600 0.135 0.000 0.985 623 S CA 0.085 58.373 58.200 0.148 0.000 0.921 623 S CB -0.964 62.360 63.200 0.206 0.000 0.772 623 S HN 0.618 nan 8.310 nan 0.000 0.529 624 L N 1.013 122.280 121.223 0.074 0.000 3.717 624 L HA -0.174 3.816 4.340 -0.583 0.000 0.414 624 L C 1.599 178.465 176.870 -0.006 0.000 1.228 624 L CA 0.652 55.472 54.840 -0.033 0.000 0.918 624 L CB -2.465 39.589 42.059 -0.008 0.000 1.865 624 L HN 0.727 nan 8.230 nan 0.000 0.922 625 W N -0.083 121.237 121.300 0.032 0.000 2.388 625 W HA -0.120 4.190 4.660 -0.583 0.000 0.294 625 W C 1.757 178.308 176.519 0.054 0.000 1.212 625 W CA 1.245 58.615 57.345 0.041 0.000 1.271 625 W CB -0.726 28.752 29.460 0.031 0.000 1.126 625 W HN 0.252 nan 8.180 nan 0.000 0.535 626 K N 1.037 120.903 120.400 -0.891 0.000 2.063 626 K HA -0.186 3.785 4.320 -0.583 0.000 0.208 626 K C 1.520 177.967 176.600 -0.254 0.000 1.048 626 K CA 2.476 58.309 56.287 -0.756 0.000 0.928 626 K CB -0.317 31.580 32.500 -1.004 0.000 0.713 626 K HN 0.070 nan 8.250 nan 0.000 0.442 627 D N 0.297 120.574 120.400 -0.205 0.000 2.097 627 D HA -0.162 4.128 4.640 -0.583 0.000 0.197 627 D C 1.983 178.284 176.300 0.002 0.000 0.984 627 D CA 0.972 54.920 54.000 -0.087 0.000 0.826 627 D CB -0.034 40.721 40.800 -0.075 0.000 0.973 627 D HN 0.161 nan 8.370 nan 0.000 0.460 628 Q N 0.053 119.881 119.800 0.047 0.000 2.061 628 Q HA -0.154 3.837 4.340 -0.583 0.000 0.204 628 Q C 2.106 178.201 176.000 0.159 0.000 0.984 628 Q CA 1.690 57.561 55.803 0.113 0.000 0.846 628 Q CB -0.145 28.685 28.738 0.153 0.000 0.902 628 Q HN 0.307 nan 8.270 nan 0.000 0.421 629 A N 0.192 123.129 122.820 0.196 0.000 1.930 629 A HA -0.162 3.808 4.320 -0.583 0.000 0.217 629 A C 1.946 179.648 177.584 0.196 0.000 1.175 629 A CA 1.134 53.326 52.037 0.259 0.000 0.627 629 A CB -0.683 18.512 19.000 0.326 0.000 0.815 629 A HN 0.462 nan 8.150 nan 0.000 0.443 630 L N 0.202 121.490 121.223 0.107 0.000 2.012 630 L HA -0.156 3.834 4.340 -0.583 0.000 0.210 630 L C 2.402 179.312 176.870 0.066 0.000 1.073 630 L CA 2.184 57.064 54.840 0.066 0.000 0.748 630 L CB -0.629 41.426 42.059 -0.007 0.000 0.891 630 L HN 0.176 nan 8.230 nan 0.000 0.431 631 V N -0.127 119.823 119.914 0.061 0.000 2.287 631 V HA -0.269 3.501 4.120 -0.583 0.000 0.248 631 V C 2.662 178.788 176.094 0.053 0.000 1.053 631 V CA 1.921 64.253 62.300 0.053 0.000 1.027 631 V CB -0.865 30.994 31.823 0.061 0.000 0.646 631 V HN 0.468 nan 8.190 nan 0.000 0.447 632 E N 0.080 120.343 120.200 0.105 0.000 2.077 632 E HA -0.160 3.840 4.350 -0.583 0.000 0.193 632 E C 2.156 178.768 176.600 0.020 0.000 0.989 632 E CA 1.364 57.830 56.400 0.109 0.000 0.800 632 E CB -0.380 29.449 29.700 0.215 0.000 0.746 632 E HN 0.596 nan 8.360 nan 0.000 0.452 633 I N 1.122 121.775 120.570 0.138 0.000 2.286 633 I HA -0.274 3.547 4.170 -0.583 0.000 0.248 633 I C 1.564 177.736 176.117 0.090 0.000 1.115 633 I CA 1.088 62.514 61.300 0.210 0.000 1.392 633 I CB -0.291 37.898 38.000 0.315 0.000 1.065 633 I HN 0.052 nan 8.210 nan 0.000 0.418 634 N N 0.577 119.292 118.700 0.024 0.000 2.354 634 N HA 0.035 4.426 4.740 -0.583 0.000 0.179 634 N C 1.820 177.285 175.510 -0.076 0.000 1.021 634 N CA 0.696 53.728 53.050 -0.030 0.000 0.887 634 N CB 0.073 38.542 38.487 -0.030 0.000 0.974 634 N HN 0.270 nan 8.380 nan 0.000 0.437 635 I N 0.199 120.686 120.570 -0.140 0.000 2.439 635 I HA -0.144 3.677 4.170 -0.583 0.000 0.251 635 I C 2.141 178.052 176.117 -0.344 0.000 1.139 635 I CA 0.485 61.642 61.300 -0.238 0.000 1.438 635 I CB -0.136 37.663 38.000 -0.334 0.000 1.085 635 I HN 0.158 nan 8.210 nan 0.000 0.427 636 A N 0.428 122.976 122.820 -0.452 0.000 1.873 636 A HA -0.128 3.843 4.320 -0.583 0.000 0.215 636 A C 2.408 179.973 177.584 -0.031 0.000 1.186 636 A CA 1.381 53.164 52.037 -0.423 0.000 0.616 636 A CB -0.879 17.649 19.000 -0.785 0.000 0.823 636 A HN 0.195 nan 8.150 nan 0.000 0.442 637 V N 0.318 120.246 119.914 0.024 0.000 2.255 637 V HA -0.298 3.472 4.120 -0.583 0.000 0.247 637 V C 2.611 178.727 176.094 0.037 0.000 1.051 637 V CA 2.179 64.517 62.300 0.063 0.000 1.018 637 V CB -0.818 30.939 31.823 -0.110 0.000 0.641 637 V HN 0.579 nan 8.190 nan 0.000 0.445 638 L N -1.439 119.761 121.223 -0.039 0.000 2.046 638 L HA -0.230 3.761 4.340 -0.583 0.000 0.208 638 L C 2.499 179.407 176.870 0.064 0.000 1.077 638 L CA 2.088 56.919 54.840 -0.016 0.000 0.747 638 L CB -0.740 41.300 42.059 -0.031 0.000 0.896 638 L HN 0.431 nan 8.230 nan 0.000 0.432 639 Y N 0.672 120.924 120.300 -0.080 0.000 2.145 639 Y HA -0.278 3.923 4.550 -0.582 0.000 0.286 639 Y C 2.792 178.688 175.900 -0.007 0.000 1.145 639 Y CA 1.746 59.793 58.100 -0.088 0.000 1.148 639 Y CB -0.307 38.027 38.460 -0.211 0.000 0.981 639 Y HN 0.066 nan 8.280 nan 0.000 0.507 640 S N 0.081 115.768 115.700 -0.021 0.000 2.356 640 S HA -0.169 3.951 4.470 -0.583 0.000 0.223 640 S C 1.799 176.379 174.600 -0.034 0.000 1.032 640 S CA 1.512 59.681 58.200 -0.051 0.000 1.005 640 S CB -0.732 62.554 63.200 0.143 0.000 0.867 640 S HN 0.427 nan 8.310 nan 0.000 0.449 641 F N 2.012 121.903 119.950 -0.099 0.000 2.113 641 F HA -0.086 4.091 4.527 -0.583 0.000 0.297 641 F C 2.672 178.409 175.800 -0.105 0.000 1.103 641 F CA 1.108 59.068 58.000 -0.068 0.000 1.248 641 F CB -0.697 38.287 39.000 -0.028 0.000 0.999 641 F HN 0.220 nan 8.300 nan 0.000 0.475 642 Q N -0.795 119.036 119.800 0.052 0.000 2.119 642 Q HA -0.147 3.844 4.340 -0.583 0.000 0.201 642 Q C 2.342 178.258 176.000 -0.139 0.000 0.972 642 Q CA 1.688 57.465 55.803 -0.042 0.000 0.847 642 Q CB -0.416 28.297 28.738 -0.042 0.000 0.903 642 Q HN 0.260 nan 8.270 nan 0.000 0.433 643 S N 1.210 116.745 115.700 -0.276 0.000 2.382 643 S HA -0.116 4.004 4.470 -0.583 0.000 0.228 643 S C 0.906 175.388 174.600 -0.197 0.000 1.027 643 S CA 1.252 59.257 58.200 -0.325 0.000 0.991 643 S CB -0.089 62.762 63.200 -0.582 0.000 0.823 643 S HN 0.325 nan 8.310 nan 0.000 0.469 644 D N 0.724 121.016 120.400 -0.180 0.000 2.325 644 D HA 0.164 4.454 4.640 -0.583 0.000 0.225 644 D C -0.089 176.138 176.300 -0.121 0.000 1.096 644 D CA 0.082 53.993 54.000 -0.148 0.000 0.844 644 D CB -0.099 40.593 40.800 -0.180 0.000 0.925 644 D HN 0.304 nan 8.370 nan 0.000 0.513 645 K N -0.497 119.842 120.400 -0.102 0.000 3.148 645 K HA -0.140 3.830 4.320 -0.583 0.000 0.267 645 K C -0.809 175.750 176.600 -0.069 0.000 0.996 645 K CA 0.149 56.390 56.287 -0.076 0.000 0.737 645 K CB -1.641 30.817 32.500 -0.070 0.000 1.308 645 K HN 0.023 nan 8.250 nan 0.000 0.470 646 V N 1.193 121.073 119.914 -0.056 0.000 2.384 646 V HA 0.141 3.911 4.120 -0.583 0.000 0.287 646 V C 0.763 176.926 176.094 0.114 0.000 1.020 646 V CA -0.764 61.526 62.300 -0.017 0.000 0.850 646 V CB 1.872 33.586 31.823 -0.182 0.000 0.987 646 V HN 0.272 nan 8.190 nan 0.000 0.436 647 T N 6.479 121.064 114.554 0.051 0.000 2.933 647 T HA 0.362 4.362 4.350 -0.583 0.000 0.306 647 T C -0.222 174.554 174.700 0.128 0.000 1.045 647 T CA 0.963 63.034 62.100 -0.048 0.000 1.143 647 T CB 0.063 68.765 68.868 -0.278 0.000 1.003 647 T HN 0.603 nan 8.240 nan 0.000 0.540 648 I N 2.177 122.760 120.570 0.021 0.000 2.800 648 I HA 0.526 4.346 4.170 -0.583 0.000 0.294 648 I C -1.681 174.464 176.117 0.045 0.000 1.538 648 I CA -0.875 60.482 61.300 0.095 0.000 1.010 648 I CB 1.744 39.743 38.000 -0.002 0.000 1.381 648 I HN 0.457 nan 8.210 nan 0.000 0.462 649 V N 5.580 125.574 119.914 0.134 0.000 2.656 649 V HA 0.478 4.249 4.120 -0.583 0.000 0.307 649 V C -1.011 175.127 176.094 0.073 0.000 1.051 649 V CA -0.252 62.120 62.300 0.119 0.000 0.893 649 V CB 2.240 34.212 31.823 0.248 0.000 0.999 649 V HN 0.872 nan 8.190 nan 0.000 0.426 650 D N 3.979 124.398 120.400 0.031 0.000 2.358 650 D HA 0.164 4.455 4.640 -0.583 0.000 0.244 650 D C 1.298 177.583 176.300 -0.025 0.000 1.163 650 D CA 0.123 54.120 54.000 -0.004 0.000 0.945 650 D CB 0.465 41.228 40.800 -0.061 0.000 1.152 650 D HN 0.739 nan 8.370 nan 0.000 0.451 651 H N 0.082 119.075 119.070 -0.128 0.000 2.456 651 H HA -0.155 4.051 4.556 -0.583 0.000 0.296 651 H C 1.012 176.238 175.328 -0.170 0.000 1.079 651 H CA 1.333 57.273 56.048 -0.180 0.000 1.322 651 H CB -0.589 29.004 29.762 -0.282 0.000 1.388 651 H HN 0.527 nan 8.280 nan 0.000 0.538 652 H N 0.732 119.599 119.070 -0.338 0.000 2.299 652 H HA -0.070 4.137 4.556 -0.582 0.000 0.302 652 H C 2.512 177.813 175.328 -0.044 0.000 1.078 652 H CA 1.439 57.383 56.048 -0.173 0.000 1.323 652 H CB -0.228 29.393 29.762 -0.234 0.000 1.381 652 H HN 0.387 nan 8.280 nan 0.000 0.498 653 S N 0.466 116.213 115.700 0.078 0.000 2.356 653 S HA -0.135 3.985 4.470 -0.583 0.000 0.223 653 S C 2.440 177.106 174.600 0.109 0.000 1.032 653 S CA 1.253 59.503 58.200 0.084 0.000 1.005 653 S CB -0.341 62.899 63.200 0.066 0.000 0.867 653 S HN 0.476 nan 8.310 nan 0.000 0.449 654 A N 0.897 123.782 122.820 0.109 0.000 1.883 654 A HA -0.121 3.849 4.320 -0.583 0.000 0.217 654 A C 2.489 180.167 177.584 0.157 0.000 1.186 654 A CA 2.616 54.737 52.037 0.140 0.000 0.624 654 A CB -1.735 17.338 19.000 0.122 0.000 0.822 654 A HN 0.798 nan 8.150 nan 0.000 0.444 655 T N -2.063 112.568 114.554 0.128 0.000 2.821 655 T HA -0.147 3.853 4.350 -0.583 0.000 0.267 655 T C 1.758 176.581 174.700 0.204 0.000 1.046 655 T CA 1.444 63.641 62.100 0.161 0.000 1.139 655 T CB -0.375 68.559 68.868 0.110 0.000 0.871 655 T HN 0.637 nan 8.240 nan 0.000 0.454 656 E N 1.190 121.486 120.200 0.159 0.000 2.085 656 E HA -0.160 3.840 4.350 -0.583 0.000 0.194 656 E C 2.321 179.009 176.600 0.146 0.000 0.994 656 E CA 1.396 57.880 56.400 0.140 0.000 0.801 656 E CB -0.282 29.482 29.700 0.107 0.000 0.743 656 E HN 0.535 nan 8.360 nan 0.000 0.453 657 S N 0.046 115.843 115.700 0.161 0.000 2.368 657 S HA -0.152 3.968 4.470 -0.583 0.000 0.225 657 S C 1.488 176.207 174.600 0.199 0.000 1.030 657 S CA 1.135 59.432 58.200 0.161 0.000 0.999 657 S CB -0.432 62.869 63.200 0.168 0.000 0.844 657 S HN 0.382 nan 8.310 nan 0.000 0.459 658 F N 2.314 122.330 119.950 0.110 0.000 2.146 658 F HA -0.074 4.103 4.527 -0.583 0.000 0.298 658 F C 1.854 177.747 175.800 0.155 0.000 1.096 658 F CA 0.921 59.007 58.000 0.142 0.000 1.275 658 F CB -0.257 38.806 39.000 0.104 0.000 1.008 658 F HN 0.087 nan 8.300 nan 0.000 0.480 659 I N 0.720 121.366 120.570 0.128 0.000 2.163 659 I HA -0.321 3.499 4.170 -0.583 0.000 0.243 659 I C 2.446 178.535 176.117 -0.047 0.000 1.085 659 I CA 1.588 62.906 61.300 0.031 0.000 1.347 659 I CB -1.399 36.665 38.000 0.106 0.000 1.044 659 I HN 0.210 nan 8.210 nan 0.000 0.408 660 K N 0.093 120.500 120.400 0.012 0.000 2.032 660 K HA -0.283 3.687 4.320 -0.583 0.000 0.209 660 K C 2.365 178.954 176.600 -0.019 0.000 1.048 660 K CA 1.841 58.133 56.287 0.010 0.000 0.927 660 K CB -0.274 32.255 32.500 0.048 0.000 0.712 660 K HN 0.289 nan 8.250 nan 0.000 0.441 661 H N 0.422 119.411 119.070 -0.136 0.000 2.352 661 H HA -0.083 4.124 4.556 -0.582 0.000 0.299 661 H C 1.996 177.178 175.328 -0.243 0.000 1.097 661 H CA 2.342 58.282 56.048 -0.180 0.000 1.311 661 H CB -0.108 29.520 29.762 -0.224 0.000 1.377 661 H HN 0.165 nan 8.280 nan 0.000 0.504 662 M N 0.096 119.397 119.600 -0.499 0.000 2.080 662 M HA -0.194 3.936 4.480 -0.583 0.000 0.260 662 M C 2.180 178.427 176.300 -0.088 0.000 1.068 662 M CA 2.195 57.275 55.300 -0.367 0.000 1.109 662 M CB -0.174 32.252 32.600 -0.290 0.000 1.342 662 M HN 0.477 nan 8.290 nan 0.000 0.405 663 E N -0.003 120.140 120.200 -0.096 0.000 2.058 663 E HA -0.200 3.800 4.350 -0.583 0.000 0.194 663 E C 1.725 178.316 176.600 -0.015 0.000 0.997 663 E CA 1.201 57.582 56.400 -0.032 0.000 0.801 663 E CB -0.350 29.324 29.700 -0.044 0.000 0.746 663 E HN 0.528 nan 8.360 nan 0.000 0.450 664 N N 1.075 119.731 118.700 -0.073 0.000 2.043 664 N HA -0.167 4.224 4.740 -0.583 0.000 0.193 664 N C 1.710 177.161 175.510 -0.098 0.000 1.037 664 N CA 1.009 54.022 53.050 -0.062 0.000 0.851 664 N CB -0.282 38.181 38.487 -0.040 0.000 1.027 664 N HN 0.176 nan 8.380 nan 0.000 0.422 665 E N 0.274 120.329 120.200 -0.241 0.000 2.118 665 E HA -0.159 3.841 4.350 -0.583 0.000 0.195 665 E C 1.970 178.450 176.600 -0.201 0.000 0.992 665 E CA 0.842 57.070 56.400 -0.287 0.000 0.804 665 E CB -0.438 28.963 29.700 -0.498 0.000 0.741 665 E HN 0.505 nan 8.360 nan 0.000 0.458 666 Y N 1.181 121.391 120.300 -0.149 0.000 2.200 666 Y HA -0.182 4.018 4.550 -0.583 0.000 0.290 666 Y C 2.599 178.468 175.900 -0.052 0.000 1.137 666 Y CA 2.014 60.067 58.100 -0.078 0.000 1.163 666 Y CB -0.095 38.327 38.460 -0.063 0.000 0.988 666 Y HN 0.089 nan 8.280 nan 0.000 0.518 667 R N -1.831 118.719 120.500 0.084 0.000 2.240 667 R HA 0.036 4.027 4.340 -0.583 0.000 0.203 667 R C 1.389 177.693 176.300 0.006 0.000 1.011 667 R CA 1.469 57.595 56.100 0.043 0.000 1.007 667 R CB -0.925 29.395 30.300 0.034 0.000 0.911 667 R HN 0.225 nan 8.270 nan 0.000 0.468 668 C N -0.764 118.525 119.300 -0.019 0.000 2.935 668 C HA 0.379 4.489 4.460 -0.583 0.000 0.308 668 C C 1.957 176.921 174.990 -0.043 0.000 1.263 668 C CA -0.267 58.739 59.018 -0.020 0.000 1.738 668 C CB -0.224 27.514 27.740 -0.002 0.000 2.237 668 C HN 0.574 nan 8.230 nan 0.000 0.600 669 R N -0.196 120.250 120.500 -0.090 0.000 2.541 669 R HA 0.290 4.281 4.340 -0.583 0.000 0.332 669 R C 1.199 177.412 176.300 -0.146 0.000 0.951 669 R CA 0.863 56.895 56.100 -0.112 0.000 1.136 669 R CB 0.401 30.617 30.300 -0.141 0.000 1.449 669 R HN 0.356 nan 8.270 nan 0.000 0.531 670 G N -0.257 108.453 108.800 -0.151 0.000 2.143 670 G HA2 -0.154 3.456 3.960 -0.583 0.000 0.249 670 G HA3 -0.154 3.456 3.960 -0.583 0.000 0.249 670 G C 0.217 174.898 174.900 -0.364 0.000 0.981 670 G CA 0.058 45.061 45.100 -0.161 0.000 0.665 670 G HN 0.851 nan 8.290 nan 0.000 0.528 671 G N -2.411 105.993 108.800 -0.659 0.000 2.359 671 G HA2 0.521 4.132 3.960 -0.583 0.000 0.293 671 G HA3 0.521 4.132 3.960 -0.583 0.000 0.293 671 G C -0.832 173.634 174.900 -0.724 0.000 1.300 671 G CA 0.476 44.850 45.100 -1.209 0.000 0.888 671 G HN 1.920 nan 8.290 nan 0.000 0.541 672 C N 2.142 121.144 119.300 -0.497 0.000 2.887 672 C HA 0.649 4.759 4.460 -0.583 0.000 0.379 672 C C -2.538 172.351 174.990 -0.168 0.000 1.064 672 C CA -1.060 57.819 59.018 -0.233 0.000 1.282 672 C CB 0.947 28.574 27.740 -0.189 0.000 1.749 672 C HN 0.719 nan 8.230 nan 0.000 0.489 673 P HA 0.378 nan 4.420 nan 0.000 0.267 673 P C -0.587 176.595 177.300 -0.196 0.000 1.209 673 P CA 0.680 63.357 63.100 -0.704 0.000 0.763 673 P CB 1.028 32.205 31.700 -0.871 0.000 0.816 674 A N 2.644 125.418 122.820 -0.077 0.000 2.488 674 A HA 0.416 4.386 4.320 -0.583 0.000 0.298 674 A C -1.085 176.553 177.584 0.091 0.000 1.044 674 A CA -0.549 51.552 52.037 0.107 0.000 0.693 674 A CB 1.336 20.545 19.000 0.348 0.000 1.272 674 A HN 0.441 nan 8.150 nan 0.000 0.402 675 D N 1.942 122.389 120.400 0.078 0.000 2.467 675 D HA 0.148 4.438 4.640 -0.583 0.000 0.220 675 D C 0.819 177.250 176.300 0.219 0.000 1.103 675 D CA -0.524 53.556 54.000 0.133 0.000 0.886 675 D CB 0.275 41.115 40.800 0.067 0.000 1.025 675 D HN 0.595 nan 8.370 nan 0.000 0.514 676 W N 3.805 125.141 121.300 0.060 0.000 2.305 676 W HA -0.303 4.008 4.660 -0.582 0.000 0.308 676 W C 1.682 178.233 176.519 0.052 0.000 1.226 676 W CA 1.393 58.761 57.345 0.039 0.000 1.253 676 W CB -0.004 29.460 29.460 0.007 0.000 1.146 676 W HN 0.297 nan 8.180 nan 0.000 0.507 677 V N -0.639 119.580 119.914 0.509 0.000 2.380 677 V HA -0.323 3.448 4.120 -0.583 0.000 0.251 677 V C 1.566 177.770 176.094 0.183 0.000 1.063 677 V CA 2.133 64.670 62.300 0.394 0.000 1.055 677 V CB -0.957 31.098 31.823 0.386 0.000 0.657 677 V HN 0.324 nan 8.190 nan 0.000 0.455 678 W N -1.347 119.944 121.300 -0.016 0.000 2.630 678 W HA 0.223 4.533 4.660 -0.584 0.000 0.271 678 W C 2.190 178.602 176.519 -0.177 0.000 1.244 678 W CA 0.004 57.306 57.345 -0.072 0.000 1.353 678 W CB -0.048 29.391 29.460 -0.035 0.000 1.080 678 W HN 0.075 nan 8.180 nan 0.000 0.594 679 I N -0.046 120.492 120.570 -0.054 0.000 2.286 679 I HA -0.100 3.721 4.170 -0.583 0.000 0.245 679 I C 0.682 176.592 176.117 -0.345 0.000 1.104 679 I CA 0.845 61.976 61.300 -0.281 0.000 1.397 679 I CB -1.619 36.128 38.000 -0.421 0.000 1.072 679 I HN -0.420 nan 8.210 nan 0.000 0.417 680 V N 4.066 123.682 119.914 -0.496 0.000 2.485 680 V HA 0.049 3.820 4.120 -0.583 0.000 0.287 680 V C -1.884 174.020 176.094 -0.317 0.000 1.022 680 V CA -1.000 60.992 62.300 -0.514 0.000 1.067 680 V CB -0.164 31.105 31.823 -0.925 0.000 0.967 680 V HN 0.142 nan 8.190 nan 0.000 0.479 681 P HA 0.081 nan 4.420 nan 0.000 0.268 681 P C -1.772 175.382 177.300 -0.242 0.000 1.208 681 P CA -0.988 61.974 63.100 -0.231 0.000 0.777 681 P CB 0.030 31.599 31.700 -0.219 0.000 0.875 682 P HA -0.030 nan 4.420 nan 0.000 0.239 682 P C 0.021 177.195 177.300 -0.210 0.000 1.184 682 P CA 1.236 64.205 63.100 -0.219 0.000 0.760 682 P CB -0.010 31.557 31.700 -0.222 0.000 0.884 683 M N -5.029 114.406 119.600 -0.275 0.000 2.531 683 M HA 0.519 4.650 4.480 -0.583 0.000 0.286 683 M C -0.237 175.926 176.300 -0.229 0.000 1.232 683 M CA -0.670 54.482 55.300 -0.247 0.000 0.877 683 M CB 1.969 34.395 32.600 -0.290 0.000 1.726 683 M HN -0.380 nan 8.290 nan 0.000 0.463 684 S N 0.604 116.229 115.700 -0.124 0.000 3.477 684 S HA -0.193 3.927 4.470 -0.583 0.000 0.357 684 S C 1.157 175.716 174.600 -0.068 0.000 1.083 684 S CA 0.922 59.092 58.200 -0.051 0.000 1.042 684 S CB -1.966 61.276 63.200 0.070 0.000 0.911 684 S HN 1.223 nan 8.310 nan 0.000 0.490 685 G N 2.323 111.057 108.800 -0.111 0.000 2.681 685 G HA2 -0.374 3.236 3.960 -0.583 0.000 0.220 685 G HA3 -0.374 3.236 3.960 -0.583 0.000 0.220 685 G C 1.488 176.267 174.900 -0.202 0.000 1.210 685 G CA 1.751 46.797 45.100 -0.091 0.000 0.783 685 G HN 1.314 nan 8.290 nan 0.000 0.609 686 S N 0.800 116.107 115.700 -0.654 0.000 2.515 686 S HA 0.017 4.137 4.470 -0.583 0.000 0.231 686 S C 2.163 176.708 174.600 -0.092 0.000 0.987 686 S CA 1.048 58.706 58.200 -0.903 0.000 0.936 686 S CB -0.431 62.022 63.200 -1.246 0.000 0.766 686 S HN 0.788 nan 8.310 nan 0.000 0.528 687 I N 0.761 121.330 120.570 -0.003 0.000 3.684 687 I HA 0.219 4.039 4.170 -0.583 0.000 0.304 687 I C 0.438 176.688 176.117 0.222 0.000 1.278 687 I CA -0.174 61.207 61.300 0.134 0.000 1.272 687 I CB -0.744 37.336 38.000 0.134 0.000 1.029 687 I HN 0.234 nan 8.210 nan 0.000 0.458 688 T N -1.587 113.089 114.554 0.204 0.000 2.895 688 T HA 0.448 4.448 4.350 -0.583 0.000 0.283 688 T C -1.503 173.367 174.700 0.283 0.000 1.014 688 T CA -1.919 60.315 62.100 0.223 0.000 1.037 688 T CB 1.853 70.799 68.868 0.129 0.000 1.006 688 T HN -0.100 nan 8.240 nan 0.000 0.468 689 P HA -0.116 nan 4.420 nan 0.000 0.218 689 P C 1.828 179.325 177.300 0.328 0.000 1.149 689 P CA 1.225 64.513 63.100 0.314 0.000 0.817 689 P CB -0.353 31.477 31.700 0.216 0.000 0.785 690 V N -3.453 116.595 119.914 0.223 0.000 2.594 690 V HA -0.212 3.558 4.120 -0.583 0.000 0.253 690 V C 2.406 178.552 176.094 0.086 0.000 1.069 690 V CA 1.383 63.771 62.300 0.146 0.000 1.082 690 V CB -2.316 29.511 31.823 0.006 0.000 0.680 690 V HN -0.100 nan 8.190 nan 0.000 0.469 691 F N 1.695 121.614 119.950 -0.051 0.000 2.171 691 F HA -0.151 4.026 4.527 -0.583 0.000 0.300 691 F C 2.418 178.356 175.800 0.231 0.000 1.090 691 F CA 2.167 60.153 58.000 -0.024 0.000 1.293 691 F CB -0.248 38.630 39.000 -0.203 0.000 1.013 691 F HN 0.273 nan 8.300 nan 0.000 0.486 692 H N -0.943 118.444 119.070 0.528 0.000 2.539 692 H HA 0.110 4.317 4.556 -0.583 0.000 0.269 692 H C 0.239 175.803 175.328 0.395 0.000 0.980 692 H CA 0.158 56.476 56.048 0.450 0.000 1.152 692 H CB -0.124 29.892 29.762 0.423 0.000 1.407 692 H HN 0.253 nan 8.280 nan 0.000 0.564 693 Q N 2.103 122.177 119.800 0.457 0.000 2.331 693 Q HA 0.137 4.127 4.340 -0.583 0.000 0.257 693 Q C -0.528 175.708 176.000 0.393 0.000 0.957 693 Q CA -0.378 55.642 55.803 0.362 0.000 0.923 693 Q CB 0.651 29.568 28.738 0.297 0.000 1.212 693 Q HN 0.233 nan 8.270 nan 0.000 0.443 694 E N 3.704 124.076 120.200 0.286 0.000 2.392 694 E HA 0.195 4.196 4.350 -0.583 0.000 0.264 694 E C -0.506 176.230 176.600 0.227 0.000 1.024 694 E CA 0.389 56.921 56.400 0.221 0.000 0.903 694 E CB 0.751 30.559 29.700 0.179 0.000 0.963 694 E HN 0.604 nan 8.360 nan 0.000 0.432 695 M N 2.707 122.450 119.600 0.238 0.000 2.446 695 M HA 0.364 4.495 4.480 -0.583 0.000 0.294 695 M C -1.042 175.374 176.300 0.193 0.000 1.158 695 M CA -0.622 54.832 55.300 0.257 0.000 0.899 695 M CB 1.795 34.601 32.600 0.343 0.000 1.687 695 M HN 0.227 nan 8.290 nan 0.000 0.455 696 L N 2.289 123.634 121.223 0.204 0.000 2.296 696 L HA 0.486 4.476 4.340 -0.583 0.000 0.286 696 L C -0.321 176.612 176.870 0.104 0.000 1.023 696 L CA -0.361 54.596 54.840 0.196 0.000 0.812 696 L CB 1.282 43.517 42.059 0.294 0.000 1.223 696 L HN 0.721 nan 8.230 nan 0.000 0.421 697 N N 3.208 121.966 118.700 0.098 0.000 2.408 697 N HA 0.538 4.929 4.740 -0.583 0.000 0.280 697 N C -1.683 173.881 175.510 0.090 0.000 1.002 697 N CA -0.409 52.629 53.050 -0.020 0.000 0.907 697 N CB 1.273 39.779 38.487 0.031 0.000 1.161 697 N HN 0.472 nan 8.380 nan 0.000 0.488 698 Y N -0.230 120.091 120.300 0.035 0.000 2.656 698 Y HA 0.452 4.652 4.550 -0.583 0.000 0.334 698 Y C -1.390 174.514 175.900 0.006 0.000 1.179 698 Y CA -1.370 56.745 58.100 0.025 0.000 1.050 698 Y CB 0.691 39.177 38.460 0.044 0.000 1.308 698 Y HN 0.247 nan 8.280 nan 0.000 0.456 699 R N 2.165 122.780 120.500 0.192 0.000 2.294 699 R HA 0.753 4.744 4.340 -0.583 0.000 0.319 699 R C -1.279 175.093 176.300 0.121 0.000 0.984 699 R CA -0.618 55.535 56.100 0.089 0.000 0.861 699 R CB 1.331 31.657 30.300 0.043 0.000 1.104 699 R HN 0.650 nan 8.270 nan 0.000 0.451 700 L N 1.333 122.598 121.223 0.071 0.000 2.323 700 L HA 0.610 4.600 4.340 -0.583 0.000 0.265 700 L C 0.169 177.045 176.870 0.011 0.000 1.012 700 L CA -0.967 53.910 54.840 0.061 0.000 0.820 700 L CB 2.447 44.550 42.059 0.073 0.000 1.334 700 L HN 0.693 nan 8.230 nan 0.000 0.427 701 T N -1.626 112.938 114.554 0.016 0.000 2.912 701 T HA 0.626 4.626 4.350 -0.583 0.000 0.288 701 T C -2.723 171.999 174.700 0.037 0.000 1.030 701 T CA -2.230 59.868 62.100 -0.004 0.000 1.020 701 T CB 1.785 70.653 68.868 -0.001 0.000 1.056 701 T HN 0.178 nan 8.240 nan 0.000 0.480 702 P HA 0.330 nan 4.420 nan 0.000 0.269 702 P C -0.519 176.686 177.300 -0.157 0.000 1.217 702 P CA -0.145 62.891 63.100 -0.106 0.000 0.783 702 P CB 0.467 32.083 31.700 -0.141 0.000 0.898 703 S N -0.176 115.381 115.700 -0.240 0.000 2.625 703 S HA 0.636 4.757 4.470 -0.583 0.000 0.271 703 S C -1.483 172.891 174.600 -0.375 0.000 1.161 703 S CA -0.828 57.220 58.200 -0.253 0.000 0.820 703 S CB 0.711 63.839 63.200 -0.121 0.000 1.137 703 S HN 0.130 nan 8.310 nan 0.000 0.470 704 F N 1.365 121.249 119.950 -0.110 0.000 2.411 704 F HA 0.577 4.754 4.527 -0.584 0.000 0.352 704 F C 0.735 176.423 175.800 -0.187 0.000 1.123 704 F CA -0.308 57.624 58.000 -0.113 0.000 1.044 704 F CB 1.429 40.352 39.000 -0.129 0.000 1.135 704 F HN 0.493 nan 8.300 nan 0.000 0.461 705 E N 2.538 122.748 120.200 0.017 0.000 2.263 705 E HA 0.296 4.296 4.350 -0.583 0.000 0.264 705 E C -1.104 175.449 176.600 -0.079 0.000 0.923 705 E CA -0.866 55.475 56.400 -0.099 0.000 0.802 705 E CB 1.992 31.672 29.700 -0.033 0.000 1.228 705 E HN 0.485 nan 8.360 nan 0.000 0.417 706 Y N 0.776 121.081 120.300 0.008 0.000 2.300 706 Y HA 0.158 4.358 4.550 -0.584 0.000 0.328 706 Y C 1.000 176.881 175.900 -0.030 0.000 1.270 706 Y CA -0.180 57.911 58.100 -0.016 0.000 1.352 706 Y CB 1.002 39.443 38.460 -0.033 0.000 1.286 706 Y HN 0.293 nan 8.280 nan 0.000 0.536 707 Q N 0.926 120.798 119.800 0.120 0.000 2.418 707 Q HA 0.531 4.521 4.340 -0.583 0.000 0.282 707 Q C -3.144 172.805 176.000 -0.084 0.000 1.044 707 Q CA -2.458 53.349 55.803 0.006 0.000 0.813 707 Q CB 1.753 30.483 28.738 -0.014 0.000 1.428 707 Q HN 0.301 nan 8.270 nan 0.000 0.402 708 P HA 0.018 nan 4.420 nan 0.000 0.265 708 P C -0.912 176.161 177.300 -0.378 0.000 1.187 708 P CA 0.180 63.153 63.100 -0.212 0.000 0.766 708 P CB 0.370 31.966 31.700 -0.174 0.000 0.820 709 D N 4.212 124.276 120.400 -0.561 0.000 2.455 709 D HA -0.027 4.263 4.640 -0.583 0.000 0.241 709 D C -0.986 174.658 176.300 -1.092 0.000 1.138 709 D CA -0.998 52.370 54.000 -1.053 0.000 0.877 709 D CB 0.483 40.273 40.800 -1.683 0.000 1.187 709 D HN 0.274 nan 8.370 nan 0.000 0.451 710 P HA -0.167 nan 4.420 nan 0.000 0.216 710 P C 1.367 178.145 177.300 -0.870 0.000 1.153 710 P CA 1.357 63.851 63.100 -1.010 0.000 0.858 710 P CB -0.240 30.597 31.700 -1.439 0.000 0.789 711 W N 0.689 121.427 121.300 -0.936 0.000 2.747 711 W HA 0.056 4.362 4.660 -0.589 0.000 0.244 711 W C 0.820 177.323 176.519 -0.027 0.000 1.270 711 W CA 0.255 57.392 57.345 -0.346 0.000 1.333 711 W CB -1.981 27.423 29.460 -0.093 0.000 1.139 711 W HN -0.102 nan 8.180 nan 0.000 0.662 712 N N -0.179 118.417 118.700 -0.172 0.000 2.187 712 N HA 0.078 4.468 4.740 -0.583 0.000 0.212 712 N C 0.391 175.878 175.510 -0.037 0.000 1.152 712 N CA 0.836 53.874 53.050 -0.019 0.000 0.872 712 N CB 0.714 39.133 38.487 -0.113 0.000 1.025 712 N HN 0.198 nan 8.380 nan 0.000 0.514 713 T N -1.916 112.601 114.554 -0.062 0.000 3.092 713 T HA 0.006 4.006 4.350 -0.583 0.000 0.273 713 T C -0.038 174.672 174.700 0.017 0.000 0.898 713 T CA -0.287 61.791 62.100 -0.037 0.000 0.868 713 T CB 0.593 69.404 68.868 -0.094 0.000 1.228 713 T HN 0.172 nan 8.240 nan 0.000 0.555 714 H N 3.416 122.435 119.070 -0.085 0.000 2.848 714 H HA 0.400 4.608 4.556 -0.579 0.000 0.317 714 H C -0.011 175.256 175.328 -0.101 0.000 1.046 714 H CA -0.433 55.539 56.048 -0.126 0.000 1.470 714 H CB 0.538 30.198 29.762 -0.170 0.000 1.483 714 H HN 0.072 nan 8.280 nan 0.000 0.548 715 V N 4.164 123.750 119.914 -0.548 0.000 2.270 715 V HA 0.252 4.022 4.120 -0.583 0.000 0.263 715 V C -0.073 175.663 176.094 -0.596 0.000 1.066 715 V CA -1.164 60.919 62.300 -0.363 0.000 0.857 715 V CB -1.091 30.642 31.823 -0.150 0.000 1.099 715 V HN 0.616 nan 8.190 nan 0.000 0.476 716 W N 0.000 120.988 121.300 -0.520 0.000 2.388 716 W HA 0.000 4.305 4.660 -0.591 0.000 0.303 716 W CA 0.000 57.166 57.345 -0.298 0.000 1.226 716 W CB 0.000 29.417 29.460 -0.071 0.000 1.126 716 W HN 0.000 nan 8.180 nan 0.000 0.535