REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3nm0_1_A DATA FIRST_RESID 299 DATA SEQUENCE RFLKVKNWET DVVLTDTLHL KSTLETGCTE HICMGSIMLP XXXXXXXXXV DATA SEQUENCE RTKDQLFPLA KEFLDQYYSS IKRFGSKAHM DRLEEVNKEI ESTSTYQLKD DATA SEQUENCE TELIYGAKHA WRNASRCVGR IQWSKLQVFD ARDCTTAHGM FNYICNHVKY DATA SEQUENCE ATNKGNLRSA ITIFPQRTDG KHDFRVWNSQ LIRYAGYKQP DGSTLGDPAN DATA SEQUENCE VQFTEICIQQ GWKAPRGRFD VLPLLLQANG NDPELFQIPP ELVLEVPIRH DATA SEQUENCE PKFDWFKDLG LKWYGLPAVS NMLLEIGGLE FSACPFSGWY MGTEIGVRDY DATA SEQUENCE CDNSRYNILE EVAKKMDLDM RKTSSLWKDQ ALVEINIAVL YSFQSDKVTI DATA SEQUENCE VDHHSATESF IKHMENEYRC RGGCPADWVW IVPPMSGSIT PVFHQEMLNY DATA SEQUENCE RLTPSFEYQP 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 0.000 176.610 176.300 0.516 0.000 0.893 299 R CA 0.000 56.297 56.100 0.328 0.000 0.921 299 R CB 0.000 30.496 30.300 0.326 0.000 0.687 300 F N 3.256 123.269 119.950 0.105 0.000 2.420 300 F HA 0.479 4.820 4.527 -0.311 0.000 0.352 300 F C -0.023 175.829 175.800 0.087 0.000 1.108 300 F CA -0.428 57.649 58.000 0.128 0.000 1.162 300 F CB 1.027 40.065 39.000 0.063 0.000 1.118 300 F HN 0.030 nan 8.300 nan 0.000 0.510 301 L N 4.641 125.985 121.223 0.201 0.000 2.346 301 L HA 0.500 4.653 4.340 -0.311 0.000 0.274 301 L C -0.170 176.743 176.870 0.071 0.000 1.007 301 L CA -1.071 53.800 54.840 0.052 0.000 0.818 301 L CB 1.664 43.627 42.059 -0.160 0.000 1.284 301 L HN 0.352 nan 8.230 nan 0.000 0.424 302 K N 2.787 123.213 120.400 0.044 0.000 2.159 302 K HA 0.576 4.709 4.320 -0.311 0.000 0.266 302 K C -0.739 175.860 176.600 -0.002 0.000 0.975 302 K CA -0.563 55.735 56.287 0.019 0.000 0.865 302 K CB 2.525 35.027 32.500 0.003 0.000 1.087 302 K HN 0.432 nan 8.250 nan 0.000 0.446 303 V N -0.688 119.196 119.914 -0.049 0.000 2.540 303 V HA 0.554 4.487 4.120 -0.311 0.000 0.302 303 V C -0.366 175.654 176.094 -0.123 0.000 1.035 303 V CA -0.993 61.274 62.300 -0.055 0.000 0.873 303 V CB 1.697 33.495 31.823 -0.042 0.000 0.992 303 V HN 0.718 nan 8.190 nan 0.000 0.428 304 K N 3.693 124.028 120.400 -0.109 0.000 2.207 304 K HA 0.438 4.572 4.320 -0.311 0.000 0.255 304 K C -0.620 175.855 176.600 -0.208 0.000 0.941 304 K CA -0.679 55.447 56.287 -0.267 0.000 0.825 304 K CB 1.579 33.758 32.500 -0.535 0.000 1.119 304 K HN 0.909 nan 8.250 nan 0.000 0.430 305 N N 3.892 122.472 118.700 -0.200 0.000 2.422 305 N HA 0.079 4.633 4.740 -0.311 0.000 0.266 305 N C -0.280 175.165 175.510 -0.108 0.000 1.007 305 N CA -0.259 52.771 53.050 -0.034 0.000 0.941 305 N CB 0.509 39.008 38.487 0.020 0.000 1.115 305 N HN 0.681 nan 8.380 nan 0.000 0.492 306 W N 2.069 123.450 121.300 0.134 0.000 2.905 306 W HA 0.140 4.613 4.660 -0.311 0.000 0.251 306 W C 2.069 178.643 176.519 0.091 0.000 1.305 306 W CA -0.152 57.265 57.345 0.120 0.000 1.465 306 W CB 0.341 29.897 29.460 0.160 0.000 1.122 306 W HN 0.675 nan 8.180 nan 0.000 0.659 307 E N -0.022 120.311 120.200 0.222 0.000 2.086 307 E HA -0.144 4.020 4.350 -0.311 0.000 0.190 307 E C 1.973 178.585 176.600 0.019 0.000 0.975 307 E CA 1.825 58.247 56.400 0.036 0.000 0.813 307 E CB 0.003 29.645 29.700 -0.097 0.000 0.768 307 E HN 0.185 nan 8.360 nan 0.000 0.457 308 T N -2.884 111.678 114.554 0.013 0.000 3.023 308 T HA 0.118 4.281 4.350 -0.311 0.000 0.253 308 T C 0.356 175.024 174.700 -0.053 0.000 1.038 308 T CA 0.454 62.544 62.100 -0.016 0.000 0.962 308 T CB 0.305 69.167 68.868 -0.010 0.000 1.018 308 T HN 0.069 nan 8.240 nan 0.000 0.521 309 D N 0.029 120.370 120.400 -0.098 0.000 2.978 309 D HA -0.130 4.324 4.640 -0.311 0.000 0.205 309 D C -0.018 176.181 176.300 -0.169 0.000 1.093 309 D CA 0.647 54.544 54.000 -0.171 0.000 1.006 309 D CB -1.942 38.783 40.800 -0.124 0.000 1.116 309 D HN 0.464 nan 8.370 nan 0.000 0.419 310 V N 1.102 120.940 119.914 -0.127 0.000 2.540 310 V HA 0.091 4.024 4.120 -0.311 0.000 0.297 310 V C 0.858 176.856 176.094 -0.161 0.000 1.024 310 V CA 0.186 62.415 62.300 -0.119 0.000 1.105 310 V CB 1.350 33.121 31.823 -0.086 0.000 0.938 310 V HN -0.031 nan 8.190 nan 0.000 0.482 311 V N 7.381 127.204 119.914 -0.152 0.000 2.448 311 V HA 0.510 4.444 4.120 -0.311 0.000 0.295 311 V C -0.090 175.910 176.094 -0.156 0.000 1.025 311 V CA -0.517 61.684 62.300 -0.164 0.000 0.859 311 V CB 1.623 33.360 31.823 -0.144 0.000 0.988 311 V HN 0.622 nan 8.190 nan 0.000 0.431 312 L N 3.358 124.446 121.223 -0.224 0.000 2.333 312 L HA 0.681 4.835 4.340 -0.311 0.000 0.269 312 L C 0.046 176.829 176.870 -0.144 0.000 1.010 312 L CA -0.452 54.222 54.840 -0.277 0.000 0.818 312 L CB 2.334 43.963 42.059 -0.717 0.000 1.306 312 L HN 0.510 nan 8.230 nan 0.000 0.430 313 T N 0.245 114.818 114.554 0.033 0.000 2.758 313 T HA 0.185 4.349 4.350 -0.311 0.000 0.285 313 T C -0.739 174.140 174.700 0.299 0.000 0.981 313 T CA -0.416 61.772 62.100 0.145 0.000 0.965 313 T CB 1.116 70.069 68.868 0.143 0.000 0.927 313 T HN 0.434 nan 8.240 nan 0.000 0.448 314 D N 2.408 122.989 120.400 0.302 0.000 2.274 314 D HA 0.206 4.659 4.640 -0.311 0.000 0.239 314 D C 0.878 177.219 176.300 0.069 0.000 1.104 314 D CA -0.273 53.897 54.000 0.282 0.000 0.840 314 D CB 1.497 42.504 40.800 0.346 0.000 1.100 314 D HN 0.629 nan 8.370 nan 0.000 0.477 315 T N 0.967 115.422 114.554 -0.166 0.000 2.975 315 T HA -0.017 4.146 4.350 -0.311 0.000 0.257 315 T C 1.773 176.182 174.700 -0.484 0.000 1.003 315 T CA -0.260 61.545 62.100 -0.490 0.000 0.932 315 T CB 0.110 68.595 68.868 -0.638 0.000 1.087 315 T HN 0.247 nan 8.240 nan 0.000 0.512 316 L N 2.935 123.979 121.223 -0.298 0.000 2.201 316 L HA -0.012 4.142 4.340 -0.311 0.000 0.212 316 L C 2.578 179.215 176.870 -0.388 0.000 1.105 316 L CA 1.702 56.391 54.840 -0.252 0.000 0.775 316 L CB -0.798 41.198 42.059 -0.104 0.000 0.913 316 L HN 0.562 nan 8.230 nan 0.000 0.440 317 H N -1.101 117.550 119.070 -0.699 0.000 2.489 317 H HA -0.147 4.222 4.556 -0.311 0.000 0.295 317 H C 1.842 176.864 175.328 -0.511 0.000 1.082 317 H CA 1.521 56.873 56.048 -1.160 0.000 1.295 317 H CB -0.697 28.334 29.762 -1.217 0.000 1.380 317 H HN 0.436 nan 8.280 nan 0.000 0.548 318 L N 0.534 121.199 121.223 -0.930 0.000 2.362 318 L HA -0.062 4.091 4.340 -0.311 0.000 0.219 318 L C 1.984 178.685 176.870 -0.281 0.000 1.134 318 L CA 1.033 55.535 54.840 -0.563 0.000 0.807 318 L CB -0.120 41.617 42.059 -0.537 0.000 0.927 318 L HN 0.172 nan 8.230 nan 0.000 0.447 319 K N -0.259 119.995 120.400 -0.244 0.000 2.404 319 K HA 0.078 4.212 4.320 -0.311 0.000 0.194 319 K C 0.876 177.449 176.600 -0.045 0.000 1.023 319 K CA -0.066 56.152 56.287 -0.115 0.000 1.094 319 K CB 0.253 32.698 32.500 -0.090 0.000 0.841 319 K HN 0.237 nan 8.250 nan 0.000 0.523 320 S N -0.080 115.591 115.700 -0.049 0.000 2.562 320 S HA 0.005 4.289 4.470 -0.311 0.000 0.281 320 S C 0.934 175.557 174.600 0.039 0.000 1.333 320 S CA -0.177 58.059 58.200 0.060 0.000 1.052 320 S CB 1.552 64.820 63.200 0.113 0.000 0.884 320 S HN 0.118 nan 8.310 nan 0.000 0.506 321 T N 3.002 117.590 114.554 0.056 0.000 3.111 321 T HA 0.296 4.459 4.350 -0.311 0.000 0.236 321 T C 0.705 175.431 174.700 0.043 0.000 0.984 321 T CA -0.145 61.979 62.100 0.040 0.000 1.195 321 T CB -0.504 68.385 68.868 0.035 0.000 0.929 321 T HN 0.594 nan 8.240 nan 0.000 0.431 322 L N 2.033 123.285 121.223 0.049 0.000 2.474 322 L HA 0.372 4.526 4.340 -0.311 0.000 0.259 322 L C 0.406 177.306 176.870 0.049 0.000 1.232 322 L CA -0.317 54.548 54.840 0.043 0.000 0.821 322 L CB 0.258 42.339 42.059 0.037 0.000 1.108 322 L HN 0.321 nan 8.230 nan 0.000 0.495 323 E N -0.747 119.477 120.200 0.041 0.000 2.283 323 E HA 0.113 4.277 4.350 -0.311 0.000 0.271 323 E C 0.458 177.083 176.600 0.042 0.000 1.031 323 E CA -0.018 56.407 56.400 0.042 0.000 0.868 323 E CB 1.361 31.082 29.700 0.035 0.000 1.094 323 E HN 0.691 nan 8.360 nan 0.000 0.401 324 T N -0.980 113.601 114.554 0.046 0.000 3.051 324 T HA 0.180 4.343 4.350 -0.311 0.000 0.255 324 T C 1.471 176.190 174.700 0.031 0.000 1.085 324 T CA 0.401 62.526 62.100 0.042 0.000 1.109 324 T CB 0.145 69.045 68.868 0.054 0.000 0.921 324 T HN 0.763 nan 8.240 nan 0.000 0.488 325 G N 0.572 109.391 108.800 0.032 0.000 2.268 325 G HA2 -0.279 3.495 3.960 -0.311 0.000 0.240 325 G HA3 -0.279 3.495 3.960 -0.311 0.000 0.240 325 G C 0.385 175.305 174.900 0.033 0.000 1.010 325 G CA -0.110 45.007 45.100 0.029 0.000 0.618 325 G HN 0.769 nan 8.290 nan 0.000 0.516 326 C N 1.876 121.197 119.300 0.035 0.000 2.604 326 C HA 0.745 5.018 4.460 -0.311 0.000 0.396 326 C C 1.181 176.196 174.990 0.041 0.000 1.282 326 C CA 0.663 59.702 59.018 0.036 0.000 2.292 326 C CB 0.668 28.427 27.740 0.032 0.000 2.633 326 C HN 1.008 nan 8.230 nan 0.000 0.620 327 T N -1.174 113.408 114.554 0.047 0.000 2.831 327 T HA 0.399 4.563 4.350 -0.311 0.000 0.287 327 T C 0.384 175.105 174.700 0.035 0.000 1.070 327 T CA -0.547 61.588 62.100 0.059 0.000 1.010 327 T CB 1.038 69.966 68.868 0.099 0.000 1.264 327 T HN 0.539 nan 8.240 nan 0.000 0.532 328 E N -0.317 119.889 120.200 0.011 0.000 2.265 328 E HA -0.064 4.099 4.350 -0.311 0.000 0.196 328 E C 1.610 178.089 176.600 -0.201 0.000 0.996 328 E CA 1.259 57.594 56.400 -0.108 0.000 0.832 328 E CB -0.224 29.367 29.700 -0.181 0.000 0.756 328 E HN 0.610 nan 8.360 nan 0.000 0.491 329 H N -1.139 117.934 119.070 0.005 0.000 2.553 329 H HA 0.340 4.709 4.556 -0.311 0.000 0.276 329 H C 0.287 175.616 175.328 0.002 0.000 0.979 329 H CA 0.300 56.349 56.048 0.003 0.000 1.268 329 H CB 1.024 30.789 29.762 0.004 0.000 1.450 329 H HN 0.108 nan 8.280 nan 0.000 0.527 330 I N 0.588 121.222 120.570 0.107 0.000 2.607 330 I HA 0.176 4.159 4.170 -0.311 0.000 0.290 330 I C -1.129 175.011 176.117 0.039 0.000 1.129 330 I CA -0.661 60.677 61.300 0.063 0.000 1.042 330 I CB 1.976 40.013 38.000 0.061 0.000 1.242 330 I HN 0.007 nan 8.210 nan 0.000 0.421 331 C N 7.845 127.159 119.300 0.023 0.000 2.307 331 C HA 0.520 4.793 4.460 -0.311 0.000 0.340 331 C C 0.821 175.823 174.990 0.021 0.000 1.275 331 C CA -0.462 58.566 59.018 0.017 0.000 1.811 331 C CB 0.206 27.947 27.740 0.001 0.000 2.372 331 C HN 0.863 nan 8.230 nan 0.000 0.531 332 M N 4.945 124.562 119.600 0.027 0.000 2.673 332 M HA 0.191 4.485 4.480 -0.311 0.000 0.334 332 M C 1.817 178.141 176.300 0.040 0.000 1.211 332 M CA 0.027 55.346 55.300 0.032 0.000 0.962 332 M CB 0.151 32.769 32.600 0.030 0.000 1.343 332 M HN 1.006 nan 8.290 nan 0.000 0.511 333 G N 1.050 109.875 108.800 0.041 0.000 2.499 333 G HA2 -0.212 3.561 3.960 -0.311 0.000 0.221 333 G HA3 -0.212 3.561 3.960 -0.311 0.000 0.221 333 G C 1.407 176.365 174.900 0.096 0.000 1.109 333 G CA 1.485 46.622 45.100 0.061 0.000 0.749 333 G HN 0.584 nan 8.290 nan 0.000 0.568 334 S N -0.516 115.234 115.700 0.083 0.000 2.540 334 S HA 0.373 4.656 4.470 -0.311 0.000 0.218 334 S C 0.595 175.256 174.600 0.101 0.000 0.977 334 S CA -0.629 57.634 58.200 0.106 0.000 0.918 334 S CB 0.222 63.468 63.200 0.077 0.000 0.806 334 S HN 0.008 nan 8.310 nan 0.000 0.496 335 I N 2.837 123.454 120.570 0.080 0.000 2.441 335 I HA 0.217 4.200 4.170 -0.311 0.000 0.287 335 I C 1.641 177.807 176.117 0.081 0.000 1.049 335 I CA -0.267 61.071 61.300 0.063 0.000 1.381 335 I CB 0.309 38.331 38.000 0.037 0.000 1.409 335 I HN 0.236 nan 8.210 nan 0.000 0.523 336 M N 5.776 125.424 119.600 0.079 0.000 2.132 336 M HA -0.033 4.260 4.480 -0.311 0.000 0.263 336 M C 0.701 176.991 176.300 -0.017 0.000 1.065 336 M CA 1.647 57.006 55.300 0.098 0.000 1.122 336 M CB -0.216 32.427 32.600 0.073 0.000 1.365 336 M HN 0.395 nan 8.290 nan 0.000 0.411 337 L N 1.469 122.660 121.223 -0.053 0.000 2.495 337 L HA 0.299 4.453 4.340 -0.311 0.000 0.248 337 L C -1.891 174.961 176.870 -0.031 0.000 1.229 337 L CA -1.359 53.428 54.840 -0.088 0.000 0.942 337 L CB 0.361 42.333 42.059 -0.145 0.000 1.242 337 L HN 0.080 nan 8.230 nan 0.000 0.484 349 R N 1.245 121.748 120.500 0.005 0.000 2.442 349 R HA 0.554 4.707 4.340 -0.311 0.000 0.291 349 R C 0.117 176.435 176.300 0.029 0.000 1.069 349 R CA 0.027 56.138 56.100 0.018 0.000 1.022 349 R CB 0.916 31.228 30.300 0.021 0.000 0.976 349 R HN 0.920 nan 8.270 nan 0.000 0.443 350 T N 1.918 116.492 114.554 0.033 0.000 2.849 350 T HA 0.102 4.265 4.350 -0.311 0.000 0.284 350 T C 1.319 176.051 174.700 0.054 0.000 1.004 350 T CA -0.829 61.293 62.100 0.037 0.000 1.021 350 T CB 1.117 70.004 68.868 0.031 0.000 1.013 350 T HN 0.431 nan 8.240 nan 0.000 0.527 351 K N 0.839 121.271 120.400 0.053 0.000 2.127 351 K HA -0.212 3.921 4.320 -0.311 0.000 0.208 351 K C 1.462 178.112 176.600 0.084 0.000 1.047 351 K CA 2.049 58.376 56.287 0.067 0.000 0.927 351 K CB -0.268 32.257 32.500 0.042 0.000 0.716 351 K HN 0.563 nan 8.250 nan 0.000 0.450 352 D N 0.725 121.164 120.400 0.065 0.000 2.117 352 D HA -0.130 4.323 4.640 -0.311 0.000 0.198 352 D C 1.946 178.295 176.300 0.082 0.000 0.982 352 D CA 1.079 55.121 54.000 0.070 0.000 0.828 352 D CB -0.079 40.749 40.800 0.047 0.000 0.967 352 D HN 0.219 nan 8.370 nan 0.000 0.464 353 Q N -0.422 119.418 119.800 0.068 0.000 2.119 353 Q HA -0.034 4.120 4.340 -0.311 0.000 0.201 353 Q C 1.861 177.906 176.000 0.075 0.000 0.972 353 Q CA 0.515 56.355 55.803 0.061 0.000 0.847 353 Q CB 0.006 28.771 28.738 0.045 0.000 0.903 353 Q HN 0.184 nan 8.270 nan 0.000 0.433 354 L N -0.642 120.642 121.223 0.101 0.000 2.095 354 L HA -0.039 4.115 4.340 -0.311 0.000 0.204 354 L C 1.829 178.782 176.870 0.138 0.000 1.080 354 L CA 1.417 56.334 54.840 0.127 0.000 0.759 354 L CB -0.454 41.699 42.059 0.157 0.000 0.914 354 L HN 0.155 nan 8.230 nan 0.000 0.439 355 F N 1.654 121.614 119.950 0.018 0.000 2.171 355 F HA -0.054 4.286 4.527 -0.312 0.000 0.300 355 F C -0.591 175.210 175.800 0.001 0.000 1.090 355 F CA 1.165 59.155 58.000 -0.017 0.000 1.293 355 F CB -1.452 37.528 39.000 -0.034 0.000 1.013 355 F HN 0.178 nan 8.300 nan 0.000 0.486 356 P HA -0.167 nan 4.420 nan 0.000 0.217 356 P C 2.096 179.307 177.300 -0.148 0.000 1.150 356 P CA 1.624 64.636 63.100 -0.147 0.000 0.832 356 P CB -0.194 31.498 31.700 -0.013 0.000 0.787 357 L N -0.552 120.633 121.223 -0.064 0.000 2.056 357 L HA -0.123 4.031 4.340 -0.311 0.000 0.207 357 L C 2.764 179.640 176.870 0.010 0.000 1.078 357 L CA 1.606 56.445 54.840 -0.002 0.000 0.749 357 L CB -1.327 40.754 42.059 0.038 0.000 0.901 357 L HN -0.066 nan 8.230 nan 0.000 0.433 358 A N 0.284 123.062 122.820 -0.070 0.000 1.877 358 A HA -0.264 3.869 4.320 -0.311 0.000 0.216 358 A C 2.404 179.891 177.584 -0.161 0.000 1.186 358 A CA 2.085 54.067 52.037 -0.091 0.000 0.620 358 A CB -0.471 18.298 19.000 -0.384 0.000 0.822 358 A HN 0.340 nan 8.150 nan 0.000 0.443 359 K N -0.243 119.867 120.400 -0.483 0.000 2.002 359 K HA -0.224 3.910 4.320 -0.311 0.000 0.209 359 K C 2.120 178.660 176.600 -0.100 0.000 1.048 359 K CA 1.723 57.768 56.287 -0.404 0.000 0.930 359 K CB -0.261 31.852 32.500 -0.645 0.000 0.714 359 K HN 0.593 nan 8.250 nan 0.000 0.438 360 E N -0.310 119.857 120.200 -0.056 0.000 2.086 360 E HA -0.257 3.906 4.350 -0.311 0.000 0.200 360 E C 1.912 178.581 176.600 0.115 0.000 1.012 360 E CA 1.732 58.158 56.400 0.043 0.000 0.812 360 E CB -0.255 29.474 29.700 0.048 0.000 0.743 360 E HN 0.404 nan 8.360 nan 0.000 0.453 361 F N 1.099 121.062 119.950 0.021 0.000 2.113 361 F HA -0.127 4.214 4.527 -0.310 0.000 0.297 361 F C 2.010 177.865 175.800 0.092 0.000 1.103 361 F CA 1.310 59.354 58.000 0.073 0.000 1.248 361 F CB -0.281 38.776 39.000 0.094 0.000 0.999 361 F HN -0.009 nan 8.300 nan 0.000 0.475 362 L N -0.025 121.176 121.223 -0.037 0.000 2.083 362 L HA -0.208 3.945 4.340 -0.311 0.000 0.209 362 L C 2.166 179.047 176.870 0.019 0.000 1.083 362 L CA 1.319 56.141 54.840 -0.030 0.000 0.752 362 L CB -0.883 41.272 42.059 0.159 0.000 0.899 362 L HN 0.084 nan 8.230 nan 0.000 0.433 363 D N 0.007 120.456 120.400 0.082 0.000 2.104 363 D HA -0.239 4.215 4.640 -0.311 0.000 0.194 363 D C 2.268 178.619 176.300 0.086 0.000 0.994 363 D CA 1.619 55.730 54.000 0.186 0.000 0.830 363 D CB -0.217 40.778 40.800 0.325 0.000 0.959 363 D HN 0.531 nan 8.370 nan 0.000 0.452 364 Q N -0.539 119.238 119.800 -0.039 0.000 2.119 364 Q HA -0.220 3.933 4.340 -0.311 0.000 0.201 364 Q C 2.245 178.054 176.000 -0.319 0.000 0.972 364 Q CA 1.065 56.806 55.803 -0.105 0.000 0.847 364 Q CB -0.731 27.989 28.738 -0.030 0.000 0.903 364 Q HN 0.400 nan 8.270 nan 0.000 0.433 365 Y N 0.589 120.440 120.300 -0.749 0.000 2.145 365 Y HA -0.249 4.115 4.550 -0.310 0.000 0.286 365 Y C 1.639 177.069 175.900 -0.783 0.000 1.145 365 Y CA 1.664 59.055 58.100 -1.181 0.000 1.148 365 Y CB -0.453 37.189 38.460 -1.364 0.000 0.981 365 Y HN 0.089 nan 8.280 nan 0.000 0.507 366 Y N -0.788 119.146 120.300 -0.610 0.000 2.293 366 Y HA -0.199 4.165 4.550 -0.311 0.000 0.291 366 Y C 3.060 178.725 175.900 -0.391 0.000 1.137 366 Y CA 1.731 59.460 58.100 -0.618 0.000 1.202 366 Y CB -0.699 37.226 38.460 -0.892 0.000 0.990 366 Y HN 0.185 nan 8.280 nan 0.000 0.537 367 S N -0.534 115.116 115.700 -0.084 0.000 2.368 367 S HA -0.217 4.066 4.470 -0.311 0.000 0.225 367 S C 2.361 176.862 174.600 -0.165 0.000 1.030 367 S CA 1.564 59.740 58.200 -0.040 0.000 0.999 367 S CB -0.618 62.539 63.200 -0.072 0.000 0.844 367 S HN 0.629 nan 8.310 nan 0.000 0.459 368 S N 1.805 117.334 115.700 -0.287 0.000 2.399 368 S HA -0.073 4.210 4.470 -0.311 0.000 0.231 368 S C 1.565 176.014 174.600 -0.252 0.000 1.022 368 S CA 1.135 59.205 58.200 -0.217 0.000 0.983 368 S CB -0.901 62.198 63.200 -0.168 0.000 0.803 368 S HN 0.796 nan 8.310 nan 0.000 0.480 369 I N -2.334 117.979 120.570 -0.430 0.000 3.884 369 I HA 0.451 4.435 4.170 -0.311 0.000 0.330 369 I C -0.003 175.999 176.117 -0.191 0.000 1.451 369 I CA -0.711 60.383 61.300 -0.343 0.000 1.165 369 I CB -0.570 37.111 38.000 -0.531 0.000 1.097 369 I HN -0.012 nan 8.210 nan 0.000 0.404 370 K N 1.717 122.040 120.400 -0.129 0.000 3.035 370 K HA -0.184 3.949 4.320 -0.311 0.000 0.262 370 K C 0.290 176.890 176.600 -0.000 0.000 1.024 370 K CA 0.686 56.946 56.287 -0.045 0.000 0.748 370 K CB -1.243 31.235 32.500 -0.036 0.000 1.247 370 K HN 0.611 nan 8.250 nan 0.000 0.482 371 R N 0.087 120.598 120.500 0.018 0.000 2.659 371 R HA 0.143 4.296 4.340 -0.311 0.000 0.418 371 R C -0.328 176.058 176.300 0.144 0.000 1.076 371 R CA -0.433 55.722 56.100 0.093 0.000 1.093 371 R CB 0.315 30.696 30.300 0.135 0.000 1.400 371 R HN 0.108 nan 8.270 nan 0.000 0.583 372 F N 0.869 120.819 119.950 -0.001 0.000 2.538 372 F HA 0.210 4.550 4.527 -0.311 0.000 0.371 372 F C 1.464 177.366 175.800 0.169 0.000 1.087 372 F CA 1.641 59.671 58.000 0.051 0.000 1.250 372 F CB 0.905 39.906 39.000 0.001 0.000 1.110 372 F HN 0.440 nan 8.300 nan 0.000 0.570 373 G N 3.116 111.857 108.800 -0.097 0.000 2.168 373 G HA2 -0.301 3.472 3.960 -0.311 0.000 0.263 373 G HA3 -0.301 3.472 3.960 -0.311 0.000 0.263 373 G C 0.247 175.098 174.900 -0.082 0.000 0.977 373 G CA 0.410 45.414 45.100 -0.160 0.000 0.659 373 G HN 1.134 nan 8.290 nan 0.000 0.533 374 S N -0.799 114.887 115.700 -0.022 0.000 2.614 374 S HA 0.535 4.818 4.470 -0.311 0.000 0.265 374 S C 1.386 175.935 174.600 -0.085 0.000 1.303 374 S CA 0.517 58.702 58.200 -0.024 0.000 1.000 374 S CB 1.830 65.046 63.200 0.027 0.000 0.935 374 S HN 0.494 nan 8.310 nan 0.000 0.551 375 K N 0.990 121.353 120.400 -0.062 0.000 2.044 375 K HA -0.174 3.959 4.320 -0.311 0.000 0.210 375 K C 2.276 178.821 176.600 -0.093 0.000 1.049 375 K CA 1.593 57.834 56.287 -0.077 0.000 0.927 375 K CB -1.001 31.473 32.500 -0.043 0.000 0.713 375 K HN 0.777 nan 8.250 nan 0.000 0.443 376 A N 0.504 123.294 122.820 -0.050 0.000 1.908 376 A HA -0.262 3.871 4.320 -0.311 0.000 0.218 376 A C 2.072 179.504 177.584 -0.253 0.000 1.181 376 A CA 1.967 53.986 52.037 -0.030 0.000 0.627 376 A CB -1.057 18.013 19.000 0.115 0.000 0.818 376 A HN 0.668 nan 8.150 nan 0.000 0.445 377 H N -1.302 117.372 119.070 -0.659 0.000 2.267 377 H HA -0.164 4.206 4.556 -0.311 0.000 0.297 377 H C 2.061 177.010 175.328 -0.632 0.000 1.080 377 H CA 1.719 57.053 56.048 -1.189 0.000 1.278 377 H CB -0.075 29.170 29.762 -0.861 0.000 1.365 377 H HN 0.341 nan 8.280 nan 0.000 0.489 378 M N 0.788 120.130 119.600 -0.429 0.000 2.159 378 M HA -0.140 4.154 4.480 -0.311 0.000 0.263 378 M C 1.656 177.827 176.300 -0.214 0.000 1.063 378 M CA 1.081 56.161 55.300 -0.366 0.000 1.110 378 M CB -0.752 31.679 32.600 -0.282 0.000 1.374 378 M HN 0.340 nan 8.290 nan 0.000 0.411 379 D N -0.115 120.187 120.400 -0.162 0.000 2.117 379 D HA -0.149 4.304 4.640 -0.311 0.000 0.198 379 D C 2.094 178.358 176.300 -0.059 0.000 0.982 379 D CA 1.167 55.114 54.000 -0.089 0.000 0.828 379 D CB -0.254 40.514 40.800 -0.054 0.000 0.967 379 D HN 0.297 nan 8.370 nan 0.000 0.464 380 R N 0.334 120.792 120.500 -0.070 0.000 2.075 380 R HA -0.071 4.083 4.340 -0.311 0.000 0.232 380 R C 2.080 178.390 176.300 0.016 0.000 1.126 380 R CA 0.771 56.880 56.100 0.014 0.000 0.963 380 R CB -0.699 29.664 30.300 0.105 0.000 0.858 380 R HN 0.049 nan 8.270 nan 0.000 0.435 381 L N 1.243 122.446 121.223 -0.032 0.000 2.012 381 L HA -0.130 4.023 4.340 -0.311 0.000 0.210 381 L C 2.275 179.185 176.870 0.067 0.000 1.073 381 L CA 2.305 57.168 54.840 0.038 0.000 0.748 381 L CB -0.827 41.203 42.059 -0.047 0.000 0.891 381 L HN 0.392 nan 8.230 nan 0.000 0.431 382 E N -0.181 120.005 120.200 -0.023 0.000 2.058 382 E HA -0.294 3.869 4.350 -0.311 0.000 0.194 382 E C 2.159 178.734 176.600 -0.042 0.000 0.997 382 E CA 1.909 58.278 56.400 -0.053 0.000 0.801 382 E CB -0.337 29.322 29.700 -0.068 0.000 0.746 382 E HN 0.575 nan 8.360 nan 0.000 0.450 383 E N -0.411 119.782 120.200 -0.013 0.000 2.085 383 E HA -0.176 3.987 4.350 -0.311 0.000 0.194 383 E C 2.040 178.650 176.600 0.015 0.000 0.994 383 E CA 1.642 58.046 56.400 0.006 0.000 0.801 383 E CB -0.015 29.703 29.700 0.030 0.000 0.743 383 E HN 0.246 nan 8.360 nan 0.000 0.453 384 V N 1.483 121.411 119.914 0.024 0.000 2.358 384 V HA -0.242 3.692 4.120 -0.311 0.000 0.246 384 V C 2.302 178.390 176.094 -0.009 0.000 1.047 384 V CA 1.963 64.256 62.300 -0.012 0.000 1.035 384 V CB -0.856 30.890 31.823 -0.128 0.000 0.658 384 V HN 0.349 nan 8.190 nan 0.000 0.452 385 N N 0.466 119.146 118.700 -0.033 0.000 2.069 385 N HA -0.200 4.353 4.740 -0.311 0.000 0.191 385 N C 1.795 177.183 175.510 -0.204 0.000 1.031 385 N CA 1.675 54.525 53.050 -0.334 0.000 0.852 385 N CB -0.196 37.907 38.487 -0.639 0.000 1.018 385 N HN 0.452 nan 8.380 nan 0.000 0.423 386 K N 0.070 120.397 120.400 -0.122 0.000 2.097 386 K HA -0.157 3.976 4.320 -0.311 0.000 0.206 386 K C 1.929 178.511 176.600 -0.031 0.000 1.049 386 K CA 1.208 57.450 56.287 -0.076 0.000 0.933 386 K CB -0.131 32.339 32.500 -0.050 0.000 0.717 386 K HN 0.389 nan 8.250 nan 0.000 0.442 387 E N 1.078 121.281 120.200 0.005 0.000 2.072 387 E HA -0.148 4.015 4.350 -0.311 0.000 0.191 387 E C 1.960 178.601 176.600 0.068 0.000 0.985 387 E CA 0.780 57.212 56.400 0.054 0.000 0.801 387 E CB 0.051 29.816 29.700 0.108 0.000 0.750 387 E HN 0.215 nan 8.360 nan 0.000 0.452 388 I N 1.165 121.775 120.570 0.067 0.000 2.179 388 I HA -0.230 3.753 4.170 -0.311 0.000 0.242 388 I C 2.493 178.628 176.117 0.031 0.000 1.088 388 I CA 0.942 62.293 61.300 0.085 0.000 1.357 388 I CB -0.232 37.833 38.000 0.110 0.000 1.051 388 I HN 0.100 nan 8.210 nan 0.000 0.409 389 E N 0.206 120.393 120.200 -0.021 0.000 2.160 389 E HA -0.236 3.927 4.350 -0.311 0.000 0.195 389 E C 2.289 178.881 176.600 -0.013 0.000 0.991 389 E CA 1.737 58.116 56.400 -0.034 0.000 0.810 389 E CB -0.146 29.509 29.700 -0.075 0.000 0.742 389 E HN 0.398 nan 8.360 nan 0.000 0.466 390 S N -0.764 114.934 115.700 -0.003 0.000 2.483 390 S HA -0.030 4.253 4.470 -0.311 0.000 0.221 390 S C 1.796 176.405 174.600 0.015 0.000 1.030 390 S CA 1.258 59.459 58.200 0.003 0.000 0.925 390 S CB 0.177 63.378 63.200 0.001 0.000 0.795 390 S HN 0.311 nan 8.310 nan 0.000 0.511 391 T N -1.647 112.924 114.554 0.029 0.000 3.003 391 T HA 0.261 4.424 4.350 -0.311 0.000 0.261 391 T C 0.972 175.695 174.700 0.038 0.000 1.003 391 T CA 1.092 63.212 62.100 0.033 0.000 0.917 391 T CB -0.078 68.814 68.868 0.041 0.000 1.084 391 T HN 1.152 nan 8.240 nan 0.000 0.522 392 S N -0.979 114.749 115.700 0.046 0.000 2.929 392 S HA -0.196 4.087 4.470 -0.311 0.000 0.271 392 S C 0.259 174.904 174.600 0.074 0.000 1.295 392 S CA 1.483 59.714 58.200 0.052 0.000 1.277 392 S CB -2.654 60.567 63.200 0.035 0.000 1.557 392 S HN 1.167 nan 8.310 nan 0.000 0.666 393 T N -0.238 114.374 114.554 0.097 0.000 2.645 393 T HA 0.691 4.855 4.350 -0.311 0.000 0.300 393 T C -1.620 173.220 174.700 0.233 0.000 1.210 393 T CA -0.067 62.108 62.100 0.125 0.000 1.034 393 T CB 1.347 70.223 68.868 0.013 0.000 1.537 393 T HN 1.396 nan 8.240 nan 0.000 0.492 394 Y N -0.595 119.716 120.300 0.019 0.000 2.670 394 Y HA 0.819 5.183 4.550 -0.309 0.000 0.334 394 Y C -1.427 174.489 175.900 0.028 0.000 1.185 394 Y CA -1.235 56.886 58.100 0.035 0.000 1.053 394 Y CB 1.080 39.581 38.460 0.068 0.000 1.298 394 Y HN 0.361 nan 8.280 nan 0.000 0.459 395 Q N 2.252 122.075 119.800 0.038 0.000 2.312 395 Q HA 0.470 4.623 4.340 -0.311 0.000 0.263 395 Q C -1.018 175.015 176.000 0.055 0.000 0.995 395 Q CA -0.795 54.984 55.803 -0.041 0.000 0.853 395 Q CB 2.865 31.618 28.738 0.025 0.000 1.300 395 Q HN 0.790 nan 8.270 nan 0.000 0.448 396 L N 2.296 123.513 121.223 -0.009 0.000 2.397 396 L HA 0.207 4.360 4.340 -0.311 0.000 0.271 396 L C 0.795 177.697 176.870 0.054 0.000 1.148 396 L CA -0.448 54.436 54.840 0.074 0.000 0.825 396 L CB 0.283 42.361 42.059 0.032 0.000 1.117 396 L HN 0.195 nan 8.230 nan 0.000 0.456 397 K N 1.698 122.130 120.400 0.053 0.000 2.276 397 K HA 0.016 4.150 4.320 -0.311 0.000 0.259 397 K C 0.472 177.059 176.600 -0.021 0.000 1.001 397 K CA -0.296 55.999 56.287 0.013 0.000 0.927 397 K CB 0.601 33.101 32.500 -0.001 0.000 0.969 397 K HN 0.463 nan 8.250 nan 0.000 0.490 398 D N 0.895 121.285 120.400 -0.016 0.000 2.133 398 D HA -0.164 4.289 4.640 -0.311 0.000 0.195 398 D C 1.734 178.019 176.300 -0.025 0.000 0.997 398 D CA 2.180 56.165 54.000 -0.026 0.000 0.840 398 D CB -0.329 40.462 40.800 -0.014 0.000 0.947 398 D HN 0.744 nan 8.370 nan 0.000 0.452 399 T N -0.731 113.809 114.554 -0.024 0.000 2.720 399 T HA -0.188 3.975 4.350 -0.311 0.000 0.268 399 T C 1.793 176.449 174.700 -0.074 0.000 1.037 399 T CA 1.365 63.462 62.100 -0.005 0.000 1.144 399 T CB -0.462 68.423 68.868 0.028 0.000 0.864 399 T HN 0.258 nan 8.240 nan 0.000 0.444 400 E N 0.889 120.941 120.200 -0.248 0.000 2.106 400 E HA 0.032 4.195 4.350 -0.311 0.000 0.192 400 E C 2.139 178.812 176.600 0.122 0.000 0.984 400 E CA 0.869 57.132 56.400 -0.229 0.000 0.806 400 E CB -0.302 29.313 29.700 -0.143 0.000 0.750 400 E HN 0.343 nan 8.360 nan 0.000 0.458 401 L N 1.107 122.337 121.223 0.011 0.000 2.017 401 L HA -0.160 3.993 4.340 -0.311 0.000 0.208 401 L C 2.091 178.948 176.870 -0.021 0.000 1.073 401 L CA 1.525 56.327 54.840 -0.063 0.000 0.745 401 L CB -0.173 41.799 42.059 -0.145 0.000 0.894 401 L HN 0.091 nan 8.230 nan 0.000 0.432 402 I N -1.588 118.997 120.570 0.025 0.000 2.179 402 I HA -0.353 3.630 4.170 -0.311 0.000 0.242 402 I C 2.397 178.626 176.117 0.186 0.000 1.088 402 I CA 1.860 63.197 61.300 0.061 0.000 1.357 402 I CB -0.538 37.495 38.000 0.054 0.000 1.051 402 I HN 0.369 nan 8.210 nan 0.000 0.409 403 Y N 1.662 122.056 120.300 0.156 0.000 2.128 403 Y HA -0.222 4.141 4.550 -0.311 0.000 0.284 403 Y C 2.404 178.511 175.900 0.344 0.000 1.154 403 Y CA 1.741 60.016 58.100 0.291 0.000 1.149 403 Y CB -0.771 37.872 38.460 0.305 0.000 0.976 403 Y HN 0.094 nan 8.280 nan 0.000 0.505 404 G N -0.097 108.947 108.800 0.407 0.000 2.446 404 G HA2 -0.294 3.479 3.960 -0.311 0.000 0.217 404 G HA3 -0.294 3.479 3.960 -0.311 0.000 0.217 404 G C 1.801 176.704 174.900 0.006 0.000 1.168 404 G CA 1.109 46.340 45.100 0.218 0.000 0.771 404 G HN 0.623 nan 8.290 nan 0.000 0.551 405 A N 0.701 123.509 122.820 -0.020 0.000 1.902 405 A HA 0.018 4.151 4.320 -0.311 0.000 0.217 405 A C 2.310 179.944 177.584 0.083 0.000 1.181 405 A CA 1.964 53.974 52.037 -0.045 0.000 0.623 405 A CB -0.353 18.624 19.000 -0.039 0.000 0.818 405 A HN 0.377 nan 8.150 nan 0.000 0.443 406 K N -1.358 119.136 120.400 0.158 0.000 2.057 406 K HA -0.171 3.962 4.320 -0.311 0.000 0.207 406 K C 1.947 178.636 176.600 0.149 0.000 1.049 406 K CA 1.759 58.214 56.287 0.281 0.000 0.931 406 K CB -0.300 32.392 32.500 0.320 0.000 0.714 406 K HN 0.636 nan 8.250 nan 0.000 0.440 407 H N -0.120 118.883 119.070 -0.113 0.000 2.428 407 H HA 0.044 4.413 4.556 -0.312 0.000 0.296 407 H C 1.871 177.071 175.328 -0.213 0.000 1.062 407 H CA 1.132 56.999 56.048 -0.303 0.000 1.350 407 H CB -0.068 29.422 29.762 -0.453 0.000 1.403 407 H HN 0.251 nan 8.280 nan 0.000 0.533 408 A N 0.420 123.170 122.820 -0.116 0.000 1.908 408 A HA -0.218 3.916 4.320 -0.311 0.000 0.218 408 A C 2.058 179.641 177.584 -0.001 0.000 1.181 408 A CA 1.572 53.427 52.037 -0.304 0.000 0.627 408 A CB -0.954 17.495 19.000 -0.919 0.000 0.818 408 A HN 0.611 nan 8.150 nan 0.000 0.445 409 W N 0.767 122.061 121.300 -0.011 0.000 2.379 409 W HA -0.087 4.389 4.660 -0.308 0.000 0.307 409 W C 2.338 178.813 176.519 -0.074 0.000 1.200 409 W CA 1.387 58.774 57.345 0.069 0.000 1.297 409 W CB -0.754 28.745 29.460 0.065 0.000 1.140 409 W HN 0.355 nan 8.180 nan 0.000 0.507 410 R N 0.271 120.652 120.500 -0.198 0.000 2.117 410 R HA -0.215 3.938 4.340 -0.311 0.000 0.243 410 R C 1.500 177.603 176.300 -0.329 0.000 1.143 410 R CA 1.910 57.639 56.100 -0.619 0.000 0.968 410 R CB -0.529 28.973 30.300 -1.331 0.000 0.863 410 R HN 0.108 nan 8.270 nan 0.000 0.444 411 N N -0.021 118.563 118.700 -0.193 0.000 2.398 411 N HA 0.028 4.581 4.740 -0.311 0.000 0.188 411 N C -0.466 175.011 175.510 -0.054 0.000 1.122 411 N CA 0.568 53.542 53.050 -0.127 0.000 0.866 411 N CB 0.574 39.001 38.487 -0.100 0.000 0.970 411 N HN 0.154 nan 8.380 nan 0.000 0.462 412 A N 1.014 123.858 122.820 0.039 0.000 2.545 412 A HA 0.171 4.304 4.320 -0.311 0.000 0.297 412 A C 1.432 179.023 177.584 0.011 0.000 1.340 412 A CA -0.203 51.877 52.037 0.072 0.000 1.016 412 A CB -0.239 18.874 19.000 0.188 0.000 1.122 412 A HN 0.265 nan 8.150 nan 0.000 0.537 413 S N 2.658 118.320 115.700 -0.063 0.000 2.469 413 S HA -0.159 4.125 4.470 -0.311 0.000 0.238 413 S C 1.432 175.984 174.600 -0.079 0.000 0.998 413 S CA 1.155 59.308 58.200 -0.078 0.000 0.957 413 S CB -0.210 62.908 63.200 -0.136 0.000 0.764 413 S HN 0.748 nan 8.310 nan 0.000 0.514 414 R N -0.361 120.059 120.500 -0.133 0.000 2.317 414 R HA 0.276 4.429 4.340 -0.311 0.000 0.208 414 R C 0.063 176.366 176.300 0.006 0.000 0.914 414 R CA 0.003 56.024 56.100 -0.131 0.000 1.060 414 R CB -0.048 29.941 30.300 -0.519 0.000 1.015 414 R HN 0.434 nan 8.270 nan 0.000 0.498 415 C N 0.503 119.801 119.300 -0.003 0.000 2.239 415 C HA 0.232 4.505 4.460 -0.311 0.000 0.325 415 C C 1.910 176.860 174.990 -0.065 0.000 1.231 415 C CA -0.726 58.319 59.018 0.044 0.000 1.652 415 C CB 0.458 28.304 27.740 0.177 0.000 2.284 415 C HN 0.292 nan 8.230 nan 0.000 0.499 416 V N 5.940 125.766 119.914 -0.147 0.000 3.141 416 V HA 0.145 4.078 4.120 -0.311 0.000 0.265 416 V C 1.850 177.975 176.094 0.052 0.000 1.126 416 V CA 2.358 64.482 62.300 -0.293 0.000 1.141 416 V CB -0.223 31.465 31.823 -0.226 0.000 0.743 416 V HN 1.071 nan 8.190 nan 0.000 0.492 417 G N -0.720 108.147 108.800 0.113 0.000 3.314 417 G HA2 0.038 3.811 3.960 -0.311 0.000 0.238 417 G HA3 0.038 3.811 3.960 -0.311 0.000 0.238 417 G C 1.225 176.191 174.900 0.110 0.000 1.184 417 G CA -0.350 44.835 45.100 0.143 0.000 0.806 417 G HN 0.450 nan 8.290 nan 0.000 0.536 418 R N -0.197 120.305 120.500 0.003 0.000 2.323 418 R HA 0.193 4.347 4.340 -0.311 0.000 0.198 418 R C 1.957 177.755 176.300 -0.836 0.000 0.988 418 R CA -0.089 55.724 56.100 -0.478 0.000 1.041 418 R CB -0.118 29.970 30.300 -0.354 0.000 0.926 418 R HN 0.446 nan 8.270 nan 0.000 0.476 419 I N 0.921 121.160 120.570 -0.552 0.000 2.567 419 I HA -0.264 3.719 4.170 -0.311 0.000 0.257 419 I C 1.355 177.302 176.117 -0.282 0.000 1.184 419 I CA 1.343 62.429 61.300 -0.358 0.000 1.451 419 I CB 0.195 38.175 38.000 -0.033 0.000 1.089 419 I HN 0.186 nan 8.210 nan 0.000 0.441 420 Q N 0.518 120.109 119.800 -0.348 0.000 2.403 420 Q HA -0.101 4.052 4.340 -0.311 0.000 0.203 420 Q C 1.605 177.122 176.000 -0.804 0.000 0.932 420 Q CA 0.459 56.052 55.803 -0.349 0.000 0.945 420 Q CB -0.198 28.524 28.738 -0.028 0.000 1.045 420 Q HN 0.803 nan 8.270 nan 0.000 0.511 421 W N 0.937 121.524 121.300 -1.188 0.000 2.350 421 W HA -0.156 4.316 4.660 -0.312 0.000 0.289 421 W C 1.279 177.429 176.519 -0.614 0.000 1.215 421 W CA 1.419 57.844 57.345 -1.532 0.000 1.236 421 W CB -1.101 27.646 29.460 -1.188 0.000 1.130 421 W HN 0.147 nan 8.180 nan 0.000 0.541 422 S N 0.620 115.445 115.700 -1.458 0.000 2.527 422 S HA 0.055 4.338 4.470 -0.311 0.000 0.222 422 S C 0.722 175.031 174.600 -0.485 0.000 0.985 422 S CA 0.142 57.617 58.200 -1.209 0.000 0.921 422 S CB -0.406 61.903 63.200 -1.486 0.000 0.772 422 S HN 0.220 nan 8.310 nan 0.000 0.529 423 K N 1.443 121.655 120.400 -0.313 0.000 2.291 423 K HA 0.471 4.605 4.320 -0.311 0.000 0.242 423 K C -1.400 175.268 176.600 0.114 0.000 1.098 423 K CA -0.355 55.887 56.287 -0.074 0.000 1.036 423 K CB 0.788 33.276 32.500 -0.021 0.000 1.655 423 K HN 0.225 nan 8.250 nan 0.000 0.432 424 L N 1.854 123.134 121.223 0.096 0.000 2.439 424 L HA 0.292 4.445 4.340 -0.311 0.000 0.270 424 L C -1.186 175.675 176.870 -0.014 0.000 0.972 424 L CA -0.575 54.358 54.840 0.155 0.000 0.836 424 L CB 1.884 44.116 42.059 0.289 0.000 1.255 424 L HN 0.281 nan 8.230 nan 0.000 0.404 425 Q N 3.289 123.030 119.800 -0.100 0.000 2.294 425 Q HA 0.537 4.691 4.340 -0.311 0.000 0.257 425 Q C -1.567 174.102 176.000 -0.550 0.000 0.955 425 Q CA -0.088 55.497 55.803 -0.364 0.000 0.936 425 Q CB 1.262 29.703 28.738 -0.493 0.000 1.188 425 Q HN 0.543 nan 8.270 nan 0.000 0.420 426 V N 6.068 125.671 119.914 -0.518 0.000 2.370 426 V HA 0.416 4.350 4.120 -0.311 0.000 0.283 426 V C -0.766 175.013 176.094 -0.526 0.000 1.023 426 V CA -0.567 61.490 62.300 -0.405 0.000 0.857 426 V CB 0.572 32.272 31.823 -0.206 0.000 0.985 426 V HN 0.643 nan 8.190 nan 0.000 0.443 427 F N 2.761 122.594 119.950 -0.195 0.000 2.361 427 F HA 0.368 4.712 4.527 -0.304 0.000 0.364 427 F C 0.465 176.106 175.800 -0.265 0.000 1.120 427 F CA -1.186 56.693 58.000 -0.202 0.000 1.102 427 F CB 1.043 39.936 39.000 -0.178 0.000 1.183 427 F HN 0.445 nan 8.300 nan 0.000 0.476 428 D N 3.289 123.660 120.400 -0.047 0.000 2.374 428 D HA 0.336 4.789 4.640 -0.311 0.000 0.240 428 D C 0.213 176.348 176.300 -0.276 0.000 1.229 428 D CA 0.070 53.968 54.000 -0.170 0.000 0.895 428 D CB 1.056 41.794 40.800 -0.103 0.000 1.046 428 D HN 0.594 nan 8.370 nan 0.000 0.498 429 A N 4.610 127.090 122.820 -0.565 0.000 2.610 429 A HA 0.162 4.295 4.320 -0.311 0.000 0.286 429 A C 1.621 178.923 177.584 -0.470 0.000 1.306 429 A CA -0.403 51.070 52.037 -0.939 0.000 0.942 429 A CB -0.041 17.874 19.000 -1.809 0.000 1.112 429 A HN 0.560 nan 8.150 nan 0.000 0.527 430 R N 0.464 120.806 120.500 -0.262 0.000 2.280 430 R HA -0.089 4.064 4.340 -0.311 0.000 0.207 430 R C 0.900 177.149 176.300 -0.084 0.000 1.043 430 R CA 1.215 57.225 56.100 -0.148 0.000 1.006 430 R CB -0.009 30.250 30.300 -0.068 0.000 0.885 430 R HN 0.670 nan 8.270 nan 0.000 0.467 431 D N -0.391 119.990 120.400 -0.031 0.000 2.349 431 D HA -0.077 4.376 4.640 -0.311 0.000 0.224 431 D C 0.343 176.716 176.300 0.121 0.000 1.029 431 D CA -0.142 53.891 54.000 0.055 0.000 0.879 431 D CB -0.448 40.407 40.800 0.091 0.000 0.906 431 D HN 0.007 nan 8.370 nan 0.000 0.528 432 C N 1.358 120.728 119.300 0.117 0.000 2.653 432 C HA 0.412 4.685 4.460 -0.311 0.000 0.421 432 C C 1.846 177.003 174.990 0.279 0.000 1.334 432 C CA 0.781 59.959 59.018 0.267 0.000 1.885 432 C CB -0.169 27.782 27.740 0.352 0.000 2.645 432 C HN 0.569 nan 8.230 nan 0.000 0.601 433 T N 0.438 115.193 114.554 0.336 0.000 2.969 433 T HA 0.252 4.415 4.350 -0.311 0.000 0.258 433 T C 0.361 175.243 174.700 0.303 0.000 0.962 433 T CA 0.585 62.901 62.100 0.359 0.000 0.903 433 T CB -0.106 68.893 68.868 0.218 0.000 1.177 433 T HN 0.860 nan 8.240 nan 0.000 0.511 434 T N -1.592 113.120 114.554 0.263 0.000 2.901 434 T HA 0.815 4.978 4.350 -0.311 0.000 0.293 434 T C 1.358 176.145 174.700 0.146 0.000 1.084 434 T CA -0.242 61.960 62.100 0.169 0.000 1.008 434 T CB 1.592 70.565 68.868 0.175 0.000 1.170 434 T HN 0.070 nan 8.240 nan 0.000 0.509 435 A N -0.057 122.824 122.820 0.102 0.000 1.969 435 A HA 0.011 4.144 4.320 -0.311 0.000 0.218 435 A C 1.996 179.495 177.584 -0.141 0.000 1.169 435 A CA 1.594 53.656 52.037 0.041 0.000 0.635 435 A CB -1.420 17.689 19.000 0.182 0.000 0.810 435 A HN 1.023 nan 8.150 nan 0.000 0.445 436 H N -0.691 118.401 119.070 0.037 0.000 2.387 436 H HA -0.032 5.005 4.556 0.802 0.000 0.299 436 H C 2.361 177.662 175.328 -0.046 0.000 1.090 436 H CA 1.604 57.611 56.048 -0.069 0.000 1.332 436 H CB -0.163 29.692 29.762 0.156 0.000 1.386 436 H HN 0.486 nan 8.280 nan 0.000 0.516 437 G N 0.024 108.928 108.800 0.173 0.000 2.440 437 G HA2 -0.289 3.485 3.960 -0.311 0.000 0.218 437 G HA3 -0.289 3.485 3.960 -0.311 0.000 0.218 437 G C 1.619 176.677 174.900 0.264 0.000 1.154 437 G CA 1.062 46.280 45.100 0.197 0.000 0.767 437 G HN 0.300 nan 8.290 nan 0.000 0.552 438 M N -0.519 119.178 119.600 0.162 0.000 2.080 438 M HA 0.008 4.301 4.480 -0.311 0.000 0.260 438 M C 2.331 178.694 176.300 0.104 0.000 1.068 438 M CA 1.422 56.771 55.300 0.083 0.000 1.109 438 M CB -0.471 31.939 32.600 -0.317 0.000 1.342 438 M HN 0.314 nan 8.290 nan 0.000 0.405 439 F N 1.229 120.967 119.950 -0.352 0.000 2.095 439 F HA -0.325 4.105 4.527 -0.161 0.000 0.298 439 F C 2.162 177.874 175.800 -0.147 0.000 1.104 439 F CA 1.934 59.686 58.000 -0.414 0.000 1.232 439 F CB -0.216 38.187 39.000 -0.995 0.000 0.987 439 F HN 0.183 nan 8.300 nan 0.000 0.475 440 N N -0.327 118.213 118.700 -0.267 0.000 2.084 440 N HA -0.265 4.288 4.740 -0.311 0.000 0.190 440 N C 1.773 177.133 175.510 -0.251 0.000 1.030 440 N CA 2.054 54.898 53.050 -0.344 0.000 0.849 440 N CB -0.785 37.566 38.487 -0.227 0.000 1.012 440 N HN 0.478 nan 8.380 nan 0.000 0.423 441 Y N 0.166 120.422 120.300 -0.074 0.000 2.207 441 Y HA -0.110 4.250 4.550 -0.317 0.000 0.287 441 Y C 2.119 177.982 175.900 -0.062 0.000 1.156 441 Y CA 1.118 59.185 58.100 -0.055 0.000 1.182 441 Y CB -0.059 38.463 38.460 0.103 0.000 0.979 441 Y HN 0.146 nan 8.280 nan 0.000 0.521 442 I N -1.787 118.870 120.570 0.145 0.000 2.406 442 I HA -0.291 3.692 4.170 -0.311 0.000 0.249 442 I C 2.211 178.308 176.117 -0.033 0.000 1.122 442 I CA 0.529 61.878 61.300 0.082 0.000 1.431 442 I CB -0.357 37.704 38.000 0.101 0.000 1.087 442 I HN 0.281 nan 8.210 nan 0.000 0.424 443 C N 0.832 120.009 119.300 -0.204 0.000 2.413 443 C HA -0.152 4.121 4.460 -0.311 0.000 0.276 443 C C 2.594 177.512 174.990 -0.121 0.000 1.248 443 C CA 0.889 59.775 59.018 -0.220 0.000 1.742 443 C CB -1.427 26.060 27.740 -0.421 0.000 2.017 443 C HN 0.549 nan 8.230 nan 0.000 0.481 444 N N -0.148 118.458 118.700 -0.157 0.000 2.166 444 N HA -0.127 4.426 4.740 -0.311 0.000 0.186 444 N C 1.426 176.860 175.510 -0.126 0.000 1.019 444 N CA 1.396 54.341 53.050 -0.175 0.000 0.856 444 N CB -0.803 37.504 38.487 -0.300 0.000 0.993 444 N HN 0.758 nan 8.380 nan 0.000 0.426 445 H N 0.380 119.329 119.070 -0.202 0.000 2.267 445 H HA -0.045 4.325 4.556 -0.311 0.000 0.297 445 H C 1.868 177.258 175.328 0.103 0.000 1.080 445 H CA 1.926 57.956 56.048 -0.031 0.000 1.278 445 H CB -0.014 29.770 29.762 0.036 0.000 1.365 445 H HN -0.099 nan 8.280 nan 0.000 0.489 446 V N 0.924 121.012 119.914 0.290 0.000 2.282 446 V HA -0.294 3.639 4.120 -0.311 0.000 0.249 446 V C 2.491 178.675 176.094 0.150 0.000 1.057 446 V CA 2.367 64.785 62.300 0.198 0.000 1.032 446 V CB -0.556 31.310 31.823 0.071 0.000 0.645 446 V HN 0.439 nan 8.190 nan 0.000 0.447 447 K N -1.206 119.253 120.400 0.099 0.000 2.062 447 K HA -0.203 3.930 4.320 -0.311 0.000 0.205 447 K C 2.249 178.909 176.600 0.100 0.000 1.051 447 K CA 1.591 57.921 56.287 0.071 0.000 0.941 447 K CB -0.277 32.241 32.500 0.029 0.000 0.719 447 K HN 0.540 nan 8.250 nan 0.000 0.440 448 Y N 0.762 121.085 120.300 0.037 0.000 2.145 448 Y HA -0.187 4.176 4.550 -0.313 0.000 0.286 448 Y C 1.981 177.944 175.900 0.104 0.000 1.145 448 Y CA 1.780 59.929 58.100 0.082 0.000 1.148 448 Y CB -0.384 38.170 38.460 0.157 0.000 0.981 448 Y HN 0.130 nan 8.280 nan 0.000 0.507 449 A N -0.745 122.213 122.820 0.229 0.000 1.898 449 A HA -0.152 3.982 4.320 -0.311 0.000 0.216 449 A C 2.197 179.824 177.584 0.072 0.000 1.181 449 A CA 2.194 54.327 52.037 0.160 0.000 0.620 449 A CB -1.274 17.891 19.000 0.275 0.000 0.819 449 A HN 0.519 nan 8.150 nan 0.000 0.442 450 T N -0.301 114.302 114.554 0.082 0.000 2.737 450 T HA -0.098 4.065 4.350 -0.311 0.000 0.265 450 T C 1.085 175.788 174.700 0.004 0.000 1.038 450 T CA 1.290 63.429 62.100 0.066 0.000 1.144 450 T CB -0.396 68.515 68.868 0.072 0.000 0.866 450 T HN 0.645 nan 8.240 nan 0.000 0.434 451 N N 1.217 119.891 118.700 -0.044 0.000 2.725 451 N HA -0.229 4.324 4.740 -0.311 0.000 0.251 451 N C -0.310 175.171 175.510 -0.048 0.000 1.031 451 N CA 0.753 53.752 53.050 -0.085 0.000 0.720 451 N CB -1.556 36.833 38.487 -0.163 0.000 0.930 451 N HN 0.596 nan 8.380 nan 0.000 0.543 452 K N -2.579 117.807 120.400 -0.024 0.000 3.088 452 K HA -0.232 3.901 4.320 -0.311 0.000 0.273 452 K C 1.034 177.620 176.600 -0.024 0.000 1.111 452 K CA 1.044 57.319 56.287 -0.020 0.000 0.803 452 K CB -1.823 30.663 32.500 -0.024 0.000 1.226 452 K HN 1.001 nan 8.250 nan 0.000 0.485 453 G N 0.644 109.437 108.800 -0.012 0.000 2.238 453 G HA2 -0.311 3.462 3.960 -0.311 0.000 0.217 453 G HA3 -0.311 3.462 3.960 -0.311 0.000 0.217 453 G C -0.132 174.756 174.900 -0.020 0.000 0.996 453 G CA 0.122 45.217 45.100 -0.009 0.000 0.632 453 G HN 0.468 nan 8.290 nan 0.000 0.503 454 N N 1.467 120.141 118.700 -0.043 0.000 3.034 454 N HA 0.433 4.986 4.740 -0.311 0.000 0.265 454 N C 0.686 176.160 175.510 -0.061 0.000 1.166 454 N CA -0.470 52.535 53.050 -0.075 0.000 1.081 454 N CB -0.169 38.270 38.487 -0.081 0.000 1.378 454 N HN 0.356 nan 8.380 nan 0.000 0.520 455 L N 2.018 123.231 121.223 -0.018 0.000 2.483 455 L HA 0.203 4.356 4.340 -0.311 0.000 0.276 455 L C 0.588 177.564 176.870 0.177 0.000 1.213 455 L CA 0.218 55.125 54.840 0.112 0.000 0.843 455 L CB 0.370 42.597 42.059 0.281 0.000 1.107 455 L HN 0.348 nan 8.230 nan 0.000 0.487 456 R N 1.277 121.888 120.500 0.186 0.000 2.575 456 R HA 0.350 4.504 4.340 -0.311 0.000 0.293 456 R C -0.822 175.635 176.300 0.262 0.000 0.983 456 R CA -0.660 55.569 56.100 0.216 0.000 0.887 456 R CB 2.124 32.410 30.300 -0.023 0.000 1.184 456 R HN 0.568 nan 8.270 nan 0.000 0.445 457 S N 1.419 117.281 115.700 0.270 0.000 2.549 457 S HA 0.450 4.733 4.470 -0.311 0.000 0.283 457 S C -0.264 174.386 174.600 0.084 0.000 1.320 457 S CA -0.161 58.097 58.200 0.097 0.000 1.058 457 S CB 1.139 64.371 63.200 0.053 0.000 0.882 457 S HN 0.689 nan 8.310 nan 0.000 0.498 458 A N 2.679 125.504 122.820 0.009 0.000 2.606 458 A HA 0.814 4.947 4.320 -0.311 0.000 0.293 458 A C -1.253 176.340 177.584 0.015 0.000 1.082 458 A CA -0.651 51.323 52.037 -0.105 0.000 0.685 458 A CB 1.160 20.008 19.000 -0.253 0.000 1.284 458 A HN 0.789 nan 8.150 nan 0.000 0.408 459 I N 0.382 120.952 120.570 0.000 0.000 2.686 459 I HA 0.678 4.662 4.170 -0.311 0.000 0.295 459 I C -1.055 175.173 176.117 0.186 0.000 1.114 459 I CA -0.166 61.265 61.300 0.218 0.000 1.038 459 I CB 2.463 40.544 38.000 0.134 0.000 1.238 459 I HN 0.606 nan 8.210 nan 0.000 0.420 460 T N 7.686 122.392 114.554 0.253 0.000 2.792 460 T HA 0.568 4.731 4.350 -0.311 0.000 0.280 460 T C -0.437 174.084 174.700 -0.297 0.000 0.990 460 T CA -0.235 61.864 62.100 -0.001 0.000 0.960 460 T CB 0.946 69.826 68.868 0.020 0.000 0.939 460 T HN 0.293 nan 8.240 nan 0.000 0.439 461 I N 4.135 124.439 120.570 -0.443 0.000 2.354 461 I HA 0.402 4.385 4.170 -0.311 0.000 0.286 461 I C -0.470 175.326 176.117 -0.535 0.000 1.007 461 I CA -0.672 60.383 61.300 -0.408 0.000 1.167 461 I CB 0.657 38.397 38.000 -0.434 0.000 1.320 461 I HN 0.462 nan 8.210 nan 0.000 0.458 462 F N 6.708 126.570 119.950 -0.147 0.000 2.368 462 F HA 0.424 4.769 4.527 -0.303 0.000 0.308 462 F C -1.853 173.796 175.800 -0.253 0.000 1.198 462 F CA -2.224 55.604 58.000 -0.286 0.000 1.130 462 F CB -0.217 38.645 39.000 -0.230 0.000 1.300 462 F HN 0.219 nan 8.300 nan 0.000 0.537 463 P HA 0.017 nan 4.420 nan 0.000 0.267 463 P C -1.036 176.210 177.300 -0.091 0.000 1.200 463 P CA -0.275 62.652 63.100 -0.288 0.000 0.772 463 P CB 0.261 31.622 31.700 -0.564 0.000 0.855 464 Q N 3.047 122.768 119.800 -0.131 0.000 2.417 464 Q HA 0.184 4.337 4.340 -0.311 0.000 0.241 464 Q C -0.192 175.692 176.000 -0.193 0.000 1.008 464 Q CA -0.407 55.124 55.803 -0.452 0.000 0.901 464 Q CB 0.615 28.806 28.738 -0.911 0.000 1.259 464 Q HN 0.326 nan 8.270 nan 0.000 0.489 465 R N 0.560 120.946 120.500 -0.190 0.000 2.640 465 R HA -0.000 4.153 4.340 -0.311 0.000 0.270 465 R C 0.715 176.977 176.300 -0.064 0.000 1.024 465 R CA 1.098 57.160 56.100 -0.063 0.000 1.085 465 R CB 0.436 30.690 30.300 -0.076 0.000 0.963 465 R HN 0.954 nan 8.270 nan 0.000 0.426 466 T N -2.110 112.453 114.554 0.015 0.000 3.422 466 T HA -0.021 4.142 4.350 -0.311 0.000 0.192 466 T C 0.949 175.670 174.700 0.036 0.000 0.857 466 T CA 0.151 62.260 62.100 0.015 0.000 1.400 466 T CB -0.225 68.661 68.868 0.030 0.000 1.864 466 T HN 0.626 nan 8.240 nan 0.000 0.415 467 D N 0.840 121.294 120.400 0.089 0.000 2.339 467 D HA 0.295 4.749 4.640 -0.311 0.000 0.217 467 D C 1.621 177.960 176.300 0.063 0.000 1.050 467 D CA 0.665 54.714 54.000 0.082 0.000 0.856 467 D CB -0.456 40.413 40.800 0.114 0.000 0.922 467 D HN 0.970 nan 8.370 nan 0.000 0.518 468 G N 0.727 109.566 108.800 0.066 0.000 2.179 468 G HA2 -0.351 3.422 3.960 -0.311 0.000 0.260 468 G HA3 -0.351 3.422 3.960 -0.311 0.000 0.260 468 G C 0.977 175.878 174.900 0.000 0.000 0.977 468 G CA 0.373 45.490 45.100 0.028 0.000 0.641 468 G HN 0.442 nan 8.290 nan 0.000 0.533 469 K N -0.354 120.036 120.400 -0.017 0.000 2.358 469 K HA 0.239 4.372 4.320 -0.311 0.000 0.197 469 K C 0.427 176.786 176.600 -0.402 0.000 1.025 469 K CA 0.131 56.303 56.287 -0.192 0.000 1.104 469 K CB 0.255 32.605 32.500 -0.251 0.000 0.855 469 K HN 0.583 nan 8.250 nan 0.000 0.531 470 H N -0.149 118.927 119.070 0.009 0.000 2.651 470 H HA 0.165 4.533 4.556 -0.314 0.000 0.241 470 H C -1.200 174.137 175.328 0.016 0.000 1.225 470 H CA -0.739 55.307 56.048 -0.003 0.000 0.942 470 H CB 0.345 30.122 29.762 0.025 0.000 1.996 470 H HN -0.030 nan 8.280 nan 0.000 0.600 471 D N 0.613 121.060 120.400 0.079 0.000 2.424 471 D HA 0.013 4.466 4.640 -0.311 0.000 0.244 471 D C -0.056 176.279 176.300 0.058 0.000 1.134 471 D CA 0.289 54.357 54.000 0.114 0.000 0.881 471 D CB 0.461 41.298 40.800 0.062 0.000 1.191 471 D HN 0.140 nan 8.370 nan 0.000 0.445 472 F N 2.690 122.664 119.950 0.040 0.000 2.427 472 F HA 0.335 4.672 4.527 -0.317 0.000 0.352 472 F C 1.089 176.900 175.800 0.019 0.000 1.100 472 F CA -0.047 57.959 58.000 0.009 0.000 1.191 472 F CB 0.611 39.620 39.000 0.014 0.000 1.128 472 F HN -0.125 nan 8.300 nan 0.000 0.533 473 R N 1.856 122.439 120.500 0.137 0.000 2.651 473 R HA 0.502 4.655 4.340 -0.311 0.000 0.278 473 R C -1.667 174.737 176.300 0.173 0.000 1.010 473 R CA -0.976 55.214 56.100 0.149 0.000 0.896 473 R CB 2.066 32.452 30.300 0.142 0.000 1.211 473 R HN 0.341 nan 8.270 nan 0.000 0.456 474 V N 3.106 123.107 119.914 0.144 0.000 2.364 474 V HA 0.132 4.065 4.120 -0.311 0.000 0.272 474 V C 0.538 176.789 176.094 0.262 0.000 1.036 474 V CA -0.432 61.963 62.300 0.158 0.000 0.880 474 V CB 1.096 32.959 31.823 0.066 0.000 0.991 474 V HN 0.731 nan 8.190 nan 0.000 0.460 475 W N 2.408 123.742 121.300 0.056 0.000 2.402 475 W HA -0.027 4.463 4.660 -0.284 0.000 0.286 475 W C 1.107 177.694 176.519 0.113 0.000 1.221 475 W CA -0.112 57.356 57.345 0.204 0.000 1.257 475 W CB -0.707 28.998 29.460 0.408 0.000 1.120 475 W HN 0.540 nan 8.180 nan 0.000 0.551 476 N N 0.130 118.884 118.700 0.089 0.000 2.407 476 N HA -0.016 4.537 4.740 -0.311 0.000 0.250 476 N C 1.361 176.690 175.510 -0.302 0.000 1.236 476 N CA 0.955 53.728 53.050 -0.462 0.000 0.879 476 N CB 0.640 38.949 38.487 -0.296 0.000 1.088 476 N HN -0.071 nan 8.380 nan 0.000 0.450 477 S N 1.108 116.595 115.700 -0.355 0.000 2.395 477 S HA -0.050 4.233 4.470 -0.311 0.000 0.225 477 S C 0.346 174.828 174.600 -0.197 0.000 1.027 477 S CA 0.662 58.743 58.200 -0.199 0.000 0.965 477 S CB 0.049 63.186 63.200 -0.106 0.000 0.812 477 S HN 0.656 nan 8.310 nan 0.000 0.482 478 Q N -0.591 119.076 119.800 -0.222 0.000 2.433 478 Q HA 0.543 4.697 4.340 -0.311 0.000 0.279 478 Q C 0.375 176.220 176.000 -0.258 0.000 1.105 478 Q CA -0.569 55.095 55.803 -0.232 0.000 0.815 478 Q CB 1.974 30.609 28.738 -0.172 0.000 1.403 478 Q HN 0.122 nan 8.270 nan 0.000 0.435 479 L N 0.431 121.501 121.223 -0.256 0.000 2.083 479 L HA 0.004 4.158 4.340 -0.311 0.000 0.209 479 L C 0.533 177.241 176.870 -0.270 0.000 1.083 479 L CA 1.264 55.972 54.840 -0.220 0.000 0.752 479 L CB -0.028 41.907 42.059 -0.206 0.000 0.899 479 L HN 0.483 nan 8.230 nan 0.000 0.433 480 I N -0.045 120.278 120.570 -0.412 0.000 2.382 480 I HA 0.361 4.344 4.170 -0.311 0.000 0.286 480 I C -0.290 175.230 176.117 -0.996 0.000 1.002 480 I CA -0.313 60.583 61.300 -0.674 0.000 1.135 480 I CB 1.408 38.939 38.000 -0.783 0.000 1.288 480 I HN 0.089 nan 8.210 nan 0.000 0.448 481 R N 4.246 124.291 120.500 -0.757 0.000 2.734 481 R HA 0.507 4.660 4.340 -0.311 0.000 0.271 481 R C -1.710 174.342 176.300 -0.414 0.000 1.021 481 R CA -1.047 54.703 56.100 -0.583 0.000 0.893 481 R CB 2.417 32.588 30.300 -0.215 0.000 1.244 481 R HN 0.382 nan 8.270 nan 0.000 0.464 482 Y N 0.174 120.498 120.300 0.040 0.000 2.361 482 Y HA 0.492 4.856 4.550 -0.311 0.000 0.332 482 Y C 0.753 176.715 175.900 0.103 0.000 1.101 482 Y CA -0.863 57.317 58.100 0.133 0.000 1.137 482 Y CB 1.742 40.376 38.460 0.290 0.000 1.207 482 Y HN 0.647 nan 8.280 nan 0.000 0.463 483 A N 1.692 124.669 122.820 0.262 0.000 2.466 483 A HA 0.544 4.678 4.320 -0.311 0.000 0.238 483 A C 0.424 177.913 177.584 -0.159 0.000 1.074 483 A CA 0.391 52.428 52.037 -0.001 0.000 0.774 483 A CB -0.234 18.776 19.000 0.017 0.000 1.015 483 A HN 0.886 nan 8.150 nan 0.000 0.498 484 G N -0.424 108.153 108.800 -0.372 0.000 2.617 484 G HA2 0.593 4.366 3.960 -0.311 0.000 0.306 484 G HA3 0.593 4.366 3.960 -0.311 0.000 0.306 484 G C -1.464 173.166 174.900 -0.450 0.000 1.360 484 G CA -0.323 44.598 45.100 -0.298 0.000 0.983 484 G HN 0.558 nan 8.290 nan 0.000 0.496 485 Y N 1.364 121.682 120.300 0.030 0.000 2.373 485 Y HA 0.402 4.764 4.550 -0.314 0.000 0.336 485 Y C 0.339 176.240 175.900 0.001 0.000 0.979 485 Y CA -1.300 56.813 58.100 0.023 0.000 1.080 485 Y CB 2.209 40.681 38.460 0.019 0.000 1.190 485 Y HN 0.137 nan 8.280 nan 0.000 0.446 486 K N 3.827 124.314 120.400 0.145 0.000 2.416 486 K HA 0.129 4.262 4.320 -0.311 0.000 0.283 486 K C -0.294 176.351 176.600 0.075 0.000 1.037 486 K CA -0.033 56.303 56.287 0.082 0.000 0.995 486 K CB 0.574 33.106 32.500 0.053 0.000 0.938 486 K HN 0.706 nan 8.250 nan 0.000 0.475 487 Q N 3.001 122.829 119.800 0.046 0.000 2.222 487 Q HA 0.207 4.360 4.340 -0.311 0.000 0.252 487 Q C -1.620 174.386 176.000 0.009 0.000 0.926 487 Q CA -1.855 53.961 55.803 0.021 0.000 0.899 487 Q CB 0.908 29.653 28.738 0.012 0.000 1.250 487 Q HN 0.221 nan 8.270 nan 0.000 0.441 488 P HA -0.158 nan 4.420 nan 0.000 0.221 488 P C 0.582 177.879 177.300 -0.004 0.000 1.145 488 P CA 1.170 64.268 63.100 -0.004 0.000 0.795 488 P CB 0.325 32.018 31.700 -0.012 0.000 0.775 489 D N -1.637 118.761 120.400 -0.005 0.000 2.264 489 D HA -0.043 4.410 4.640 -0.311 0.000 0.208 489 D C 1.666 177.966 176.300 -0.001 0.000 0.966 489 D CA 1.641 55.639 54.000 -0.005 0.000 0.864 489 D CB -0.433 40.363 40.800 -0.006 0.000 0.933 489 D HN 0.143 nan 8.370 nan 0.000 0.499 490 G N -0.781 108.021 108.800 0.003 0.000 2.254 490 G HA2 -0.281 3.492 3.960 -0.311 0.000 0.225 490 G HA3 -0.281 3.492 3.960 -0.311 0.000 0.225 490 G C 0.576 175.481 174.900 0.008 0.000 1.003 490 G CA 0.542 45.646 45.100 0.006 0.000 0.622 490 G HN 0.622 nan 8.290 nan 0.000 0.507 491 S N -0.291 115.412 115.700 0.006 0.000 2.671 491 S HA 0.732 5.016 4.470 -0.311 0.000 0.272 491 S C -0.011 174.595 174.600 0.010 0.000 1.174 491 S CA 0.572 58.775 58.200 0.005 0.000 1.004 491 S CB 1.739 64.939 63.200 0.000 0.000 1.077 491 S HN 0.661 nan 8.310 nan 0.000 0.553 492 T N 1.372 115.927 114.554 0.001 0.000 2.807 492 T HA 0.529 4.693 4.350 -0.311 0.000 0.279 492 T C -0.879 173.817 174.700 -0.007 0.000 0.993 492 T CA -0.487 61.615 62.100 0.003 0.000 0.970 492 T CB 1.085 69.939 68.868 -0.022 0.000 0.950 492 T HN 0.565 nan 8.240 nan 0.000 0.441 493 L N 3.580 124.830 121.223 0.046 0.000 2.307 493 L HA 0.753 4.906 4.340 -0.311 0.000 0.282 493 L C 0.700 177.603 176.870 0.054 0.000 1.051 493 L CA 1.129 56.001 54.840 0.052 0.000 0.804 493 L CB 0.094 42.213 42.059 0.100 0.000 1.197 493 L HN 0.978 nan 8.230 nan 0.000 0.431 494 G N 3.779 112.530 108.800 -0.081 0.000 2.542 494 G HA2 -0.234 3.540 3.960 -0.311 0.000 0.235 494 G HA3 -0.234 3.540 3.960 -0.311 0.000 0.235 494 G C -0.743 173.874 174.900 -0.470 0.000 1.286 494 G CA -0.028 44.980 45.100 -0.153 0.000 0.904 494 G HN 0.858 nan 8.290 nan 0.000 0.577 495 D N 1.482 121.739 120.400 -0.240 0.000 2.339 495 D HA 0.499 4.952 4.640 -0.311 0.000 0.241 495 D C -0.867 175.369 176.300 -0.107 0.000 1.183 495 D CA -1.843 52.023 54.000 -0.222 0.000 0.859 495 D CB 1.291 42.270 40.800 0.297 0.000 1.067 495 D HN -0.005 nan 8.370 nan 0.000 0.484 496 P HA -0.090 nan 4.420 nan 0.000 0.219 496 P C 0.939 178.252 177.300 0.022 0.000 1.146 496 P CA 0.926 63.999 63.100 -0.045 0.000 0.808 496 P CB 0.225 31.901 31.700 -0.041 0.000 0.779 497 A N -0.403 122.457 122.820 0.066 0.000 2.070 497 A HA -0.158 3.975 4.320 -0.311 0.000 0.220 497 A C 1.690 179.340 177.584 0.111 0.000 1.159 497 A CA 1.526 53.628 52.037 0.108 0.000 0.656 497 A CB -0.902 18.191 19.000 0.155 0.000 0.800 497 A HN 0.168 nan 8.150 nan 0.000 0.453 498 N N -0.674 118.081 118.700 0.091 0.000 2.234 498 N HA 0.147 4.700 4.740 -0.311 0.000 0.227 498 N C 1.088 176.626 175.510 0.046 0.000 1.151 498 N CA 0.203 53.312 53.050 0.098 0.000 0.865 498 N CB 0.696 39.249 38.487 0.110 0.000 1.066 498 N HN 0.198 nan 8.380 nan 0.000 0.515 499 V N 1.033 120.955 119.914 0.014 0.000 2.287 499 V HA -0.258 3.676 4.120 -0.311 0.000 0.248 499 V C 2.586 178.662 176.094 -0.028 0.000 1.053 499 V CA 1.827 64.111 62.300 -0.026 0.000 1.027 499 V CB -0.331 31.489 31.823 -0.006 0.000 0.646 499 V HN 0.366 nan 8.190 nan 0.000 0.447 500 Q N -1.006 118.791 119.800 -0.004 0.000 2.046 500 Q HA -0.226 3.928 4.340 -0.311 0.000 0.200 500 Q C 2.171 178.051 176.000 -0.201 0.000 0.975 500 Q CA 2.053 57.809 55.803 -0.077 0.000 0.836 500 Q CB -0.204 28.520 28.738 -0.023 0.000 0.896 500 Q HN 0.606 nan 8.270 nan 0.000 0.428 501 F N 0.913 120.686 119.950 -0.296 0.000 2.134 501 F HA -0.186 4.150 4.527 -0.318 0.000 0.299 501 F C 2.116 177.780 175.800 -0.226 0.000 1.097 501 F CA 1.913 59.697 58.000 -0.360 0.000 1.264 501 F CB -0.491 38.389 39.000 -0.201 0.000 1.001 501 F HN 0.035 nan 8.300 nan 0.000 0.479 502 T N -0.052 114.422 114.554 -0.134 0.000 2.684 502 T HA -0.239 3.924 4.350 -0.311 0.000 0.267 502 T C 1.774 176.399 174.700 -0.125 0.000 1.036 502 T CA 1.865 63.872 62.100 -0.156 0.000 1.148 502 T CB -0.406 68.373 68.868 -0.149 0.000 0.863 502 T HN 0.377 nan 8.240 nan 0.000 0.436 503 E N 0.353 120.479 120.200 -0.124 0.000 2.085 503 E HA -0.095 4.068 4.350 -0.311 0.000 0.194 503 E C 2.165 178.671 176.600 -0.157 0.000 0.994 503 E CA 0.967 57.311 56.400 -0.094 0.000 0.801 503 E CB -0.279 29.370 29.700 -0.085 0.000 0.743 503 E HN 0.498 nan 8.360 nan 0.000 0.453 504 I N 0.418 120.815 120.570 -0.288 0.000 2.252 504 I HA -0.312 3.671 4.170 -0.311 0.000 0.245 504 I C 2.423 178.368 176.117 -0.286 0.000 1.102 504 I CA 0.560 61.682 61.300 -0.295 0.000 1.385 504 I CB -0.252 37.510 38.000 -0.396 0.000 1.064 504 I HN 0.273 nan 8.210 nan 0.000 0.414 505 C N 0.893 119.940 119.300 -0.422 0.000 2.413 505 C HA -0.164 4.109 4.460 -0.311 0.000 0.276 505 C C 2.731 177.719 174.990 -0.003 0.000 1.236 505 C CA 0.704 59.544 59.018 -0.296 0.000 1.735 505 C CB -0.849 26.623 27.740 -0.447 0.000 2.031 505 C HN 0.430 nan 8.230 nan 0.000 0.474 506 I N 0.973 121.591 120.570 0.081 0.000 2.226 506 I HA -0.272 3.712 4.170 -0.311 0.000 0.245 506 I C 2.869 178.986 176.117 0.000 0.000 1.100 506 I CA 1.835 63.198 61.300 0.105 0.000 1.374 506 I CB -0.766 37.292 38.000 0.097 0.000 1.057 506 I HN 0.506 nan 8.210 nan 0.000 0.413 507 Q N 0.786 120.553 119.800 -0.056 0.000 2.226 507 Q HA -0.230 3.924 4.340 -0.311 0.000 0.204 507 Q C 1.700 177.631 176.000 -0.115 0.000 0.975 507 Q CA 1.244 56.989 55.803 -0.097 0.000 0.866 507 Q CB -0.026 28.634 28.738 -0.129 0.000 0.915 507 Q HN 0.511 nan 8.270 nan 0.000 0.440 508 Q N -0.806 118.933 119.800 -0.102 0.000 2.403 508 Q HA 0.123 4.276 4.340 -0.311 0.000 0.203 508 Q C 0.901 176.860 176.000 -0.068 0.000 0.932 508 Q CA 0.948 56.692 55.803 -0.098 0.000 0.945 508 Q CB 1.149 29.826 28.738 -0.103 0.000 1.045 508 Q HN 0.656 nan 8.270 nan 0.000 0.511 509 G N -0.357 108.426 108.800 -0.029 0.000 2.296 509 G HA2 -0.198 3.576 3.960 -0.311 0.000 0.188 509 G HA3 -0.198 3.576 3.960 -0.311 0.000 0.188 509 G C -0.413 174.518 174.900 0.052 0.000 1.000 509 G CA -0.356 44.736 45.100 -0.013 0.000 0.672 509 G HN 0.264 nan 8.290 nan 0.000 0.483 510 W N 3.337 124.569 121.300 -0.113 0.000 2.295 510 W HA 0.512 4.978 4.660 -0.322 0.000 0.335 510 W C 0.475 176.964 176.519 -0.050 0.000 1.351 510 W CA 0.031 57.324 57.345 -0.086 0.000 1.273 510 W CB 0.498 29.906 29.460 -0.087 0.000 1.214 510 W HN 0.037 nan 8.180 nan 0.000 0.563 511 K N 6.062 126.180 120.400 -0.470 0.000 2.231 511 K HA 0.436 4.570 4.320 -0.311 0.000 0.275 511 K C 0.026 175.966 176.600 -1.099 0.000 1.105 511 K CA -0.393 55.556 56.287 -0.564 0.000 0.931 511 K CB 0.158 32.463 32.500 -0.326 0.000 1.296 511 K HN 0.486 nan 8.250 nan 0.000 0.446 512 A N 4.264 126.449 122.820 -1.058 0.000 2.450 512 A HA 0.202 4.336 4.320 -0.311 0.000 0.255 512 A C -1.593 175.632 177.584 -0.599 0.000 1.096 512 A CA -1.067 50.252 52.037 -1.196 0.000 0.778 512 A CB 0.132 18.888 19.000 -0.406 0.000 1.031 512 A HN 0.511 nan 8.150 nan 0.000 0.494 513 P HA 0.003 nan 4.420 nan 0.000 0.229 513 P C 0.208 177.372 177.300 -0.228 0.000 1.160 513 P CA 0.153 63.130 63.100 -0.206 0.000 0.777 513 P CB 0.092 31.771 31.700 -0.036 0.000 0.814 514 R N -1.130 119.143 120.500 -0.378 0.000 3.336 514 R HA -0.106 4.048 4.340 -0.311 0.000 0.260 514 R C 0.461 176.572 176.300 -0.316 0.000 1.032 514 R CA 0.310 55.981 56.100 -0.715 0.000 0.693 514 R CB -1.893 28.026 30.300 -0.635 0.000 1.134 514 R HN 0.361 nan 8.270 nan 0.000 0.433 515 G N -1.010 107.762 108.800 -0.046 0.000 2.932 515 G HA2 0.411 4.184 3.960 -0.311 0.000 0.283 515 G HA3 0.411 4.184 3.960 -0.311 0.000 0.283 515 G C 0.131 175.118 174.900 0.145 0.000 1.336 515 G CA -0.487 44.648 45.100 0.059 0.000 1.056 515 G HN 0.213 nan 8.290 nan 0.000 0.522 516 R N -1.445 119.076 120.500 0.035 0.000 2.210 516 R HA 0.209 4.363 4.340 -0.311 0.000 0.203 516 R C -0.186 175.815 176.300 -0.498 0.000 1.010 516 R CA 0.598 56.585 56.100 -0.188 0.000 1.008 516 R CB -0.034 30.100 30.300 -0.278 0.000 0.923 516 R HN 0.352 nan 8.270 nan 0.000 0.469 517 F N 1.305 121.270 119.950 0.025 0.000 2.593 517 F HA 0.289 4.628 4.527 -0.313 0.000 0.336 517 F C -1.123 174.713 175.800 0.060 0.000 1.491 517 F CA -1.118 56.673 58.000 -0.348 0.000 1.114 517 F CB 0.990 39.618 39.000 -0.620 0.000 1.468 517 F HN -0.208 nan 8.300 nan 0.000 0.579 518 D N 1.785 122.446 120.400 0.434 0.000 2.313 518 D HA 0.196 4.650 4.640 -0.311 0.000 0.239 518 D C 0.189 176.834 176.300 0.575 0.000 1.142 518 D CA 0.018 54.328 54.000 0.517 0.000 0.847 518 D CB 2.231 43.389 40.800 0.596 0.000 1.082 518 D HN -0.034 nan 8.370 nan 0.000 0.480 519 V N 3.651 123.849 119.914 0.473 0.000 2.540 519 V HA -0.041 3.893 4.120 -0.311 0.000 0.297 519 V C 1.013 177.165 176.094 0.097 0.000 1.024 519 V CA -0.173 62.257 62.300 0.216 0.000 1.105 519 V CB 0.086 31.983 31.823 0.124 0.000 0.938 519 V HN 0.352 nan 8.190 nan 0.000 0.482 520 L N 8.573 129.748 121.223 -0.080 0.000 2.439 520 L HA 0.297 4.450 4.340 -0.311 0.000 0.269 520 L C -1.631 175.049 176.870 -0.318 0.000 1.179 520 L CA -1.254 53.396 54.840 -0.317 0.000 0.828 520 L CB 0.585 42.554 42.059 -0.149 0.000 1.106 520 L HN 0.494 nan 8.230 nan 0.000 0.467 521 P HA 0.167 nan 4.420 nan 0.000 0.276 521 P C -0.910 176.307 177.300 -0.139 0.000 1.252 521 P CA -0.475 62.419 63.100 -0.344 0.000 0.802 521 P CB 0.760 32.121 31.700 -0.565 0.000 1.035 522 L N 1.131 122.338 121.223 -0.027 0.000 2.371 522 L HA 0.320 4.474 4.340 -0.311 0.000 0.272 522 L C 0.684 177.591 176.870 0.062 0.000 1.124 522 L CA -0.400 54.484 54.840 0.075 0.000 0.816 522 L CB 0.128 42.268 42.059 0.136 0.000 1.129 522 L HN 0.243 nan 8.230 nan 0.000 0.448 523 L N 4.838 126.141 121.223 0.134 0.000 2.345 523 L HA 0.501 4.654 4.340 -0.311 0.000 0.274 523 L C -0.931 175.914 176.870 -0.041 0.000 0.999 523 L CA -0.338 54.496 54.840 -0.010 0.000 0.849 523 L CB 1.123 43.198 42.059 0.028 0.000 1.220 523 L HN 0.503 nan 8.230 nan 0.000 0.422 524 L N 4.289 125.470 121.223 -0.070 0.000 2.329 524 L HA 0.526 4.679 4.340 -0.311 0.000 0.279 524 L C -0.394 176.357 176.870 -0.198 0.000 1.014 524 L CA -0.470 54.333 54.840 -0.062 0.000 0.814 524 L CB 1.957 44.027 42.059 0.019 0.000 1.257 524 L HN 0.545 nan 8.230 nan 0.000 0.424 525 Q N 2.834 122.516 119.800 -0.197 0.000 2.325 525 Q HA 0.730 4.884 4.340 -0.311 0.000 0.270 525 Q C -1.519 174.292 176.000 -0.314 0.000 1.020 525 Q CA -0.609 55.038 55.803 -0.261 0.000 0.785 525 Q CB 2.167 30.808 28.738 -0.161 0.000 1.259 525 Q HN 0.780 nan 8.270 nan 0.000 0.452 526 A N 4.050 126.614 122.820 -0.428 0.000 2.330 526 A HA 0.387 4.520 4.320 -0.311 0.000 0.327 526 A C 0.186 177.267 177.584 -0.840 0.000 1.155 526 A CA -0.339 51.160 52.037 -0.897 0.000 0.803 526 A CB 0.711 19.428 19.000 -0.472 0.000 1.208 526 A HN 1.145 nan 8.150 nan 0.000 0.477 527 N N 0.763 118.659 118.700 -1.340 0.000 2.708 527 N HA -0.257 4.296 4.740 -0.311 0.000 0.249 527 N C 0.993 176.426 175.510 -0.129 0.000 1.097 527 N CA 1.279 54.061 53.050 -0.446 0.000 0.710 527 N CB -0.633 37.754 38.487 -0.167 0.000 1.032 527 N HN 2.201 nan 8.380 nan 0.000 0.551 528 G N -1.286 107.396 108.800 -0.197 0.000 2.184 528 G HA2 -0.321 3.452 3.960 -0.311 0.000 0.264 528 G HA3 -0.321 3.452 3.960 -0.311 0.000 0.264 528 G C 0.154 175.024 174.900 -0.050 0.000 0.975 528 G CA 0.472 45.512 45.100 -0.099 0.000 0.642 528 G HN 0.568 nan 8.290 nan 0.000 0.536 529 N N 1.198 119.835 118.700 -0.106 0.000 2.371 529 N HA 0.243 4.796 4.740 -0.311 0.000 0.243 529 N C -0.043 175.407 175.510 -0.100 0.000 1.287 529 N CA -0.105 52.904 53.050 -0.069 0.000 0.911 529 N CB 0.298 38.736 38.487 -0.081 0.000 1.142 529 N HN 0.186 nan 8.380 nan 0.000 0.451 530 D N 1.405 121.771 120.400 -0.058 0.000 2.455 530 D HA 0.102 4.555 4.640 -0.311 0.000 0.241 530 D C -1.825 174.242 176.300 -0.389 0.000 1.138 530 D CA -0.499 53.387 54.000 -0.189 0.000 0.877 530 D CB 0.150 40.966 40.800 0.026 0.000 1.187 530 D HN 0.279 nan 8.370 nan 0.000 0.451 531 P HA 0.119 nan 4.420 nan 0.000 0.272 531 P C -0.572 176.452 177.300 -0.460 0.000 1.223 531 P CA -0.135 62.505 63.100 -0.766 0.000 0.784 531 P CB 1.167 31.902 31.700 -1.608 0.000 0.923 532 E N 0.678 120.675 120.200 -0.338 0.000 2.277 532 E HA 0.481 4.644 4.350 -0.311 0.000 0.266 532 E C -0.631 175.666 176.600 -0.504 0.000 0.901 532 E CA -1.011 55.165 56.400 -0.374 0.000 0.782 532 E CB 1.640 31.127 29.700 -0.354 0.000 1.228 532 E HN 0.351 nan 8.360 nan 0.000 0.424 533 L N 2.446 123.279 121.223 -0.650 0.000 2.312 533 L HA 0.477 4.631 4.340 -0.311 0.000 0.281 533 L C -0.996 175.280 176.870 -0.990 0.000 1.070 533 L CA -0.254 54.240 54.840 -0.577 0.000 0.805 533 L CB 0.331 42.177 42.059 -0.356 0.000 1.174 533 L HN 0.420 nan 8.230 nan 0.000 0.434 534 F N 1.035 120.747 119.950 -0.395 0.000 2.581 534 F HA 0.346 4.113 4.527 -1.267 0.000 0.311 534 F C -0.096 175.434 175.800 -0.451 0.000 1.113 534 F CA -0.648 56.954 58.000 -0.663 0.000 0.935 534 F CB 1.777 40.017 39.000 -1.267 0.000 1.232 534 F HN 0.348 nan 8.300 nan 0.000 0.445 535 Q N 3.540 123.239 119.800 -0.169 0.000 2.278 535 Q HA 0.490 4.643 4.340 -0.311 0.000 0.257 535 Q C -0.514 175.622 176.000 0.226 0.000 0.928 535 Q CA -0.647 55.179 55.803 0.037 0.000 0.932 535 Q CB 1.182 29.986 28.738 0.111 0.000 1.221 535 Q HN 0.683 nan 8.270 nan 0.000 0.434 536 I N 6.726 127.461 120.570 0.276 0.000 2.683 536 I HA -0.000 3.983 4.170 -0.311 0.000 0.286 536 I C -1.929 174.331 176.117 0.237 0.000 1.175 536 I CA -1.502 59.994 61.300 0.328 0.000 1.429 536 I CB 0.254 38.350 38.000 0.161 0.000 1.371 536 I HN 0.427 nan 8.210 nan 0.000 0.569 537 P HA -0.019 nan 4.420 nan 0.000 0.260 537 P C -2.009 175.359 177.300 0.114 0.000 1.172 537 P CA -0.718 62.476 63.100 0.156 0.000 0.760 537 P CB 0.061 31.824 31.700 0.105 0.000 0.773 538 P HA -0.207 nan 4.420 nan 0.000 0.216 538 P C 1.310 178.656 177.300 0.077 0.000 1.150 538 P CA 1.415 64.574 63.100 0.099 0.000 0.843 538 P CB -0.194 31.567 31.700 0.101 0.000 0.787 539 E N -0.064 120.175 120.200 0.066 0.000 2.478 539 E HA -0.095 4.068 4.350 -0.311 0.000 0.198 539 E C 1.496 178.121 176.600 0.042 0.000 1.046 539 E CA 0.772 57.201 56.400 0.049 0.000 0.870 539 E CB -0.898 28.827 29.700 0.042 0.000 0.818 539 E HN 0.324 nan 8.360 nan 0.000 0.527 540 L N 0.819 122.070 121.223 0.046 0.000 2.529 540 L HA 0.137 4.291 4.340 -0.311 0.000 0.223 540 L C 0.562 177.457 176.870 0.042 0.000 1.113 540 L CA -0.015 54.847 54.840 0.037 0.000 0.861 540 L CB 0.571 42.645 42.059 0.026 0.000 1.012 540 L HN -0.100 nan 8.230 nan 0.000 0.461 541 V N 2.348 122.291 119.914 0.048 0.000 2.304 541 V HA 0.122 4.055 4.120 -0.311 0.000 0.262 541 V C 0.087 176.217 176.094 0.061 0.000 1.061 541 V CA -0.500 61.828 62.300 0.047 0.000 0.872 541 V CB 1.096 32.942 31.823 0.039 0.000 1.077 541 V HN 0.061 nan 8.190 nan 0.000 0.480 542 L N 5.824 127.085 121.223 0.063 0.000 2.361 542 L HA 0.415 4.568 4.340 -0.311 0.000 0.278 542 L C 0.175 177.084 176.870 0.064 0.000 1.113 542 L CA 0.779 55.649 54.840 0.049 0.000 0.849 542 L CB 0.253 42.334 42.059 0.035 0.000 1.155 542 L HN 0.655 nan 8.230 nan 0.000 0.452 543 E N 3.257 123.477 120.200 0.033 0.000 2.299 543 E HA 0.631 4.794 4.350 -0.311 0.000 0.265 543 E C -1.444 175.110 176.600 -0.076 0.000 0.911 543 E CA -1.042 55.376 56.400 0.031 0.000 0.789 543 E CB 2.484 32.238 29.700 0.090 0.000 1.246 543 E HN 0.379 nan 8.360 nan 0.000 0.427 544 V N 3.110 122.950 119.914 -0.123 0.000 2.443 544 V HA 0.302 4.235 4.120 -0.311 0.000 0.293 544 V C -2.355 173.706 176.094 -0.055 0.000 1.021 544 V CA -1.963 60.217 62.300 -0.202 0.000 0.848 544 V CB 1.465 32.938 31.823 -0.584 0.000 0.998 544 V HN 0.546 nan 8.190 nan 0.000 0.424 545 P HA 0.217 nan 4.420 nan 0.000 0.271 545 P C -0.723 176.626 177.300 0.082 0.000 1.220 545 P CA -0.061 63.047 63.100 0.015 0.000 0.768 545 P CB 0.744 32.452 31.700 0.014 0.000 0.848 546 I N 4.775 125.438 120.570 0.156 0.000 2.312 546 I HA 0.289 4.272 4.170 -0.311 0.000 0.291 546 I C 1.229 177.541 176.117 0.325 0.000 1.031 546 I CA -0.277 61.182 61.300 0.264 0.000 1.293 546 I CB 0.125 38.364 38.000 0.397 0.000 1.403 546 I HN 0.429 nan 8.210 nan 0.000 0.484 547 R N 5.434 126.081 120.500 0.245 0.000 2.930 547 R HA 0.552 4.705 4.340 -0.311 0.000 0.257 547 R C -1.192 175.154 176.300 0.077 0.000 1.107 547 R CA -0.678 55.572 56.100 0.249 0.000 0.999 547 R CB 2.123 32.556 30.300 0.220 0.000 1.209 547 R HN 0.586 nan 8.270 nan 0.000 0.486 548 H N 0.918 119.899 119.070 -0.149 0.000 2.538 548 H HA 0.322 4.691 4.556 -0.311 0.000 0.353 548 H C -1.864 173.153 175.328 -0.519 0.000 1.109 548 H CA -2.040 53.748 56.048 -0.433 0.000 1.192 548 H CB 2.660 32.081 29.762 -0.570 0.000 1.555 548 H HN 0.321 nan 8.280 nan 0.000 0.518 549 P HA -0.056 nan 4.420 nan 0.000 0.223 549 P C 0.660 177.667 177.300 -0.489 0.000 1.151 549 P CA 0.996 63.447 63.100 -1.081 0.000 0.787 549 P CB 0.793 31.674 31.700 -1.363 0.000 0.788 550 K N -1.278 118.945 120.400 -0.294 0.000 2.344 550 K HA 0.178 4.311 4.320 -0.311 0.000 0.200 550 K C 0.707 177.142 176.600 -0.276 0.000 1.132 550 K CA 0.205 56.301 56.287 -0.319 0.000 0.935 550 K CB 0.148 32.328 32.500 -0.532 0.000 1.089 550 K HN 0.198 nan 8.250 nan 0.000 0.496 551 F N 2.747 122.564 119.950 -0.221 0.000 2.368 551 F HA 0.090 4.430 4.527 -0.312 0.000 0.362 551 F C 1.183 176.634 175.800 -0.582 0.000 1.137 551 F CA -0.742 56.833 58.000 -0.708 0.000 1.161 551 F CB 0.858 38.939 39.000 -1.533 0.000 1.265 551 F HN -0.063 nan 8.300 nan 0.000 0.530 552 D N 4.058 124.372 120.400 -0.144 0.000 2.178 552 D HA -0.179 4.275 4.640 -0.311 0.000 0.201 552 D C 2.011 178.334 176.300 0.038 0.000 0.980 552 D CA 1.197 55.188 54.000 -0.016 0.000 0.842 552 D CB 0.040 40.881 40.800 0.068 0.000 0.948 552 D HN 0.666 nan 8.370 nan 0.000 0.472 553 W N -0.582 120.820 121.300 0.170 0.000 2.525 553 W HA -0.065 4.408 4.660 -0.312 0.000 0.259 553 W C 1.604 178.195 176.519 0.119 0.000 1.253 553 W CA -0.331 57.073 57.345 0.099 0.000 1.262 553 W CB -1.388 28.084 29.460 0.021 0.000 1.122 553 W HN -0.099 nan 8.180 nan 0.000 0.607 554 F N 3.784 123.626 119.950 -0.181 0.000 2.126 554 F HA -0.257 4.083 4.527 -0.312 0.000 0.299 554 F C 2.718 178.581 175.800 0.106 0.000 1.096 554 F CA 3.151 61.124 58.000 -0.044 0.000 1.255 554 F CB -0.180 38.686 39.000 -0.223 0.000 0.997 554 F HN -0.142 nan 8.300 nan 0.000 0.479 555 K N -0.628 119.945 120.400 0.289 0.000 2.211 555 K HA -0.192 3.941 4.320 -0.311 0.000 0.204 555 K C 1.103 177.782 176.600 0.132 0.000 1.047 555 K CA 1.914 58.328 56.287 0.212 0.000 0.935 555 K CB -0.554 32.045 32.500 0.166 0.000 0.728 555 K HN 0.221 nan 8.250 nan 0.000 0.452 556 D N 1.095 121.573 120.400 0.131 0.000 2.349 556 D HA 0.009 4.462 4.640 -0.311 0.000 0.224 556 D C 1.713 178.043 176.300 0.049 0.000 1.029 556 D CA 0.442 54.499 54.000 0.096 0.000 0.879 556 D CB 0.100 40.969 40.800 0.116 0.000 0.906 556 D HN 0.263 nan 8.370 nan 0.000 0.528 557 L N 0.112 121.331 121.223 -0.006 0.000 2.275 557 L HA -0.017 4.137 4.340 -0.311 0.000 0.215 557 L C 1.583 178.457 176.870 0.006 0.000 1.119 557 L CA 0.796 55.594 54.840 -0.069 0.000 0.790 557 L CB -0.420 41.478 42.059 -0.268 0.000 0.919 557 L HN 0.108 nan 8.230 nan 0.000 0.443 558 G N 0.557 109.380 108.800 0.040 0.000 2.198 558 G HA2 -0.271 3.503 3.960 -0.311 0.000 0.257 558 G HA3 -0.271 3.503 3.960 -0.311 0.000 0.257 558 G C 0.070 175.023 174.900 0.089 0.000 1.042 558 G CA -0.138 45.011 45.100 0.083 0.000 0.791 558 G HN 0.229 nan 8.290 nan 0.000 0.502 559 L N -0.359 120.876 121.223 0.019 0.000 2.375 559 L HA 0.706 4.859 4.340 -0.311 0.000 0.271 559 L C 0.747 177.525 176.870 -0.155 0.000 1.107 559 L CA -0.393 54.404 54.840 -0.072 0.000 0.806 559 L CB 1.285 43.267 42.059 -0.128 0.000 1.146 559 L HN 0.484 nan 8.230 nan 0.000 0.447 560 K N 1.266 121.397 120.400 -0.449 0.000 2.533 560 K HA 0.544 4.677 4.320 -0.311 0.000 0.272 560 K C -1.814 174.825 176.600 0.065 0.000 0.985 560 K CA -1.044 55.114 56.287 -0.215 0.000 0.876 560 K CB 2.498 34.805 32.500 -0.322 0.000 1.452 560 K HN 0.556 nan 8.250 nan 0.000 0.439 561 W N 1.747 123.047 121.300 0.000 0.000 3.047 561 W HA 0.378 4.855 4.660 -0.305 0.000 0.341 561 W C -1.304 175.287 176.519 0.120 0.000 1.225 561 W CA -0.877 56.519 57.345 0.084 0.000 1.150 561 W CB 1.874 31.273 29.460 -0.102 0.000 1.470 561 W HN 0.708 nan 8.180 nan 0.000 0.578 562 Y N -0.040 120.219 120.300 -0.068 0.000 2.335 562 Y HA 0.598 4.966 4.550 -0.305 0.000 0.323 562 Y C 0.949 177.070 175.900 0.368 0.000 1.224 562 Y CA -0.301 57.816 58.100 0.029 0.000 1.241 562 Y CB 0.412 38.750 38.460 -0.203 0.000 1.235 562 Y HN 0.439 nan 8.280 nan 0.000 0.492 563 G N 1.207 110.245 108.800 0.397 0.000 2.464 563 G HA2 -0.030 3.743 3.960 -0.311 0.000 0.217 563 G HA3 -0.030 3.743 3.960 -0.311 0.000 0.217 563 G C -0.243 174.995 174.900 0.563 0.000 1.138 563 G CA 0.096 45.485 45.100 0.482 0.000 0.793 563 G HN 0.535 nan 8.290 nan 0.000 0.539 564 L N 2.654 124.162 121.223 0.476 0.000 2.277 564 L HA 0.460 4.614 4.340 -0.311 0.000 0.284 564 L C -2.280 174.722 176.870 0.220 0.000 1.028 564 L CA -2.568 52.446 54.840 0.290 0.000 0.835 564 L CB 1.601 43.771 42.059 0.185 0.000 1.215 564 L HN -0.164 nan 8.230 nan 0.000 0.425 565 P HA 0.338 nan 4.420 nan 0.000 0.287 565 P C -1.365 175.828 177.300 -0.178 0.000 1.307 565 P CA -0.313 62.631 63.100 -0.260 0.000 0.777 565 P CB 1.424 32.593 31.700 -0.886 0.000 0.883 566 A N 4.327 127.040 122.820 -0.178 0.000 2.651 566 A HA 0.390 4.524 4.320 -0.311 0.000 0.290 566 A C -0.446 176.887 177.584 -0.417 0.000 1.185 566 A CA -0.620 51.247 52.037 -0.282 0.000 0.746 566 A CB 0.768 19.634 19.000 -0.223 0.000 1.213 566 A HN 0.292 nan 8.150 nan 0.000 0.429 567 V N 2.826 122.316 119.914 -0.706 0.000 2.521 567 V HA 0.270 4.203 4.120 -0.311 0.000 0.286 567 V C 1.241 176.890 176.094 -0.742 0.000 1.034 567 V CA 1.188 63.025 62.300 -0.772 0.000 1.045 567 V CB 1.160 32.322 31.823 -1.101 0.000 0.974 567 V HN 1.102 nan 8.190 nan 0.000 0.480 568 S N 1.883 117.337 115.700 -0.411 0.000 2.666 568 S HA 0.057 4.340 4.470 -0.311 0.000 0.239 568 S C 0.774 175.279 174.600 -0.159 0.000 1.031 568 S CA 0.075 58.119 58.200 -0.260 0.000 1.015 568 S CB -0.391 62.695 63.200 -0.190 0.000 0.981 568 S HN 0.917 nan 8.310 nan 0.000 0.547 569 N N 0.352 118.942 118.700 -0.185 0.000 2.187 569 N HA 0.308 4.861 4.740 -0.311 0.000 0.212 569 N C 0.224 175.638 175.510 -0.159 0.000 1.152 569 N CA -0.500 52.446 53.050 -0.174 0.000 0.872 569 N CB 0.135 38.483 38.487 -0.232 0.000 1.025 569 N HN 0.264 nan 8.380 nan 0.000 0.514 570 M N 1.092 120.663 119.600 -0.050 0.000 2.371 570 M HA 0.355 4.648 4.480 -0.311 0.000 0.301 570 M C -0.650 175.742 176.300 0.153 0.000 1.173 570 M CA -0.831 54.510 55.300 0.069 0.000 1.020 570 M CB 2.127 34.859 32.600 0.220 0.000 1.490 570 M HN 0.093 nan 8.290 nan 0.000 0.485 571 L N 2.311 123.641 121.223 0.179 0.000 2.313 571 L HA 0.521 4.674 4.340 -0.311 0.000 0.283 571 L C -1.505 175.497 176.870 0.220 0.000 1.013 571 L CA -1.004 53.937 54.840 0.168 0.000 0.816 571 L CB 1.360 43.462 42.059 0.071 0.000 1.236 571 L HN 0.552 nan 8.230 nan 0.000 0.419 572 L N 5.068 126.426 121.223 0.225 0.000 2.264 572 L HA 0.430 4.584 4.340 -0.311 0.000 0.289 572 L C -0.417 176.502 176.870 0.082 0.000 1.044 572 L CA 0.293 55.174 54.840 0.067 0.000 0.807 572 L CB 1.246 43.350 42.059 0.077 0.000 1.192 572 L HN 0.688 nan 8.230 nan 0.000 0.425 573 E N 5.812 125.983 120.200 -0.048 0.000 2.133 573 E HA 0.493 4.657 4.350 -0.311 0.000 0.274 573 E C -1.433 175.112 176.600 -0.091 0.000 0.930 573 E CA -0.493 55.886 56.400 -0.036 0.000 0.770 573 E CB 0.966 30.639 29.700 -0.046 0.000 1.104 573 E HN 0.714 nan 8.360 nan 0.000 0.403 574 I N 3.352 123.872 120.570 -0.083 0.000 2.468 574 I HA 0.300 4.284 4.170 -0.311 0.000 0.285 574 I C 0.678 176.569 176.117 -0.376 0.000 1.039 574 I CA -0.591 60.528 61.300 -0.301 0.000 1.074 574 I CB 2.030 39.831 38.000 -0.332 0.000 1.228 574 I HN 0.854 nan 8.210 nan 0.000 0.436 575 G N 4.190 112.737 108.800 -0.423 0.000 2.305 575 G HA2 -0.119 3.654 3.960 -0.311 0.000 0.287 575 G HA3 -0.119 3.654 3.960 -0.311 0.000 0.287 575 G C 1.034 175.976 174.900 0.070 0.000 1.036 575 G CA 0.726 45.763 45.100 -0.106 0.000 0.887 575 G HN 1.585 nan 8.290 nan 0.000 0.505 576 G N -2.064 106.735 108.800 -0.002 0.000 2.205 576 G HA2 -0.248 3.525 3.960 -0.311 0.000 0.261 576 G HA3 -0.248 3.525 3.960 -0.311 0.000 0.261 576 G C 0.507 175.375 174.900 -0.055 0.000 0.980 576 G CA 0.602 45.710 45.100 0.013 0.000 0.632 576 G HN 1.334 nan 8.290 nan 0.000 0.533 577 L N 0.621 121.758 121.223 -0.143 0.000 2.375 577 L HA 0.580 4.734 4.340 -0.311 0.000 0.271 577 L C 0.316 176.966 176.870 -0.367 0.000 1.107 577 L CA -0.428 54.214 54.840 -0.330 0.000 0.806 577 L CB 1.078 42.836 42.059 -0.501 0.000 1.146 577 L HN 0.158 nan 8.230 nan 0.000 0.447 578 E N 2.783 122.693 120.200 -0.484 0.000 2.182 578 E HA 0.329 4.493 4.350 -0.311 0.000 0.258 578 E C -1.481 174.844 176.600 -0.457 0.000 0.879 578 E CA -0.359 55.848 56.400 -0.321 0.000 0.754 578 E CB 1.449 31.051 29.700 -0.164 0.000 1.162 578 E HN 0.283 nan 8.360 nan 0.000 0.419 579 F N 1.988 121.915 119.950 -0.037 0.000 2.303 579 F HA 0.092 4.431 4.527 -0.314 0.000 0.368 579 F C 1.523 177.356 175.800 0.054 0.000 1.105 579 F CA -0.467 57.532 58.000 -0.002 0.000 1.153 579 F CB 1.033 40.017 39.000 -0.026 0.000 1.362 579 F HN 0.401 nan 8.300 nan 0.000 0.511 580 S N 1.194 116.994 115.700 0.167 0.000 2.522 580 S HA 0.324 4.607 4.470 -0.311 0.000 0.227 580 S C 0.732 175.438 174.600 0.176 0.000 0.986 580 S CA 0.175 58.455 58.200 0.134 0.000 0.929 580 S CB 0.104 63.354 63.200 0.083 0.000 0.769 580 S HN 0.487 nan 8.310 nan 0.000 0.529 581 A N 0.976 123.957 122.820 0.269 0.000 2.410 581 A HA 0.595 4.729 4.320 -0.311 0.000 0.289 581 A C -0.127 177.693 177.584 0.394 0.000 1.200 581 A CA -0.653 51.577 52.037 0.320 0.000 0.751 581 A CB 0.308 19.518 19.000 0.352 0.000 1.161 581 A HN 1.000 nan 8.150 nan 0.000 0.459 582 C N 0.599 120.075 119.300 0.294 0.000 3.181 582 C HA 0.453 4.726 4.460 -0.311 0.000 0.216 582 C C -2.773 172.350 174.990 0.222 0.000 1.834 582 C CA -1.757 57.409 59.018 0.246 0.000 1.208 582 C CB -0.433 27.489 27.740 0.304 0.000 2.103 582 C HN 0.556 nan 8.230 nan 0.000 0.579 583 P HA 0.259 nan 4.420 nan 0.000 0.264 583 P C -0.553 176.747 177.300 -0.000 0.000 1.183 583 P CA 1.120 64.165 63.100 -0.090 0.000 0.763 583 P CB 0.291 31.905 31.700 -0.143 0.000 0.807 584 F N -0.239 119.633 119.950 -0.130 0.000 2.613 584 F HA 0.786 5.128 4.527 -0.309 0.000 0.314 584 F C -0.751 174.967 175.800 -0.137 0.000 1.075 584 F CA -1.262 56.682 58.000 -0.094 0.000 0.945 584 F CB 1.569 40.394 39.000 -0.292 0.000 1.310 584 F HN 0.386 nan 8.300 nan 0.000 0.467 585 S N 0.101 115.907 115.700 0.178 0.000 2.541 585 S HA 0.917 5.200 4.470 -0.311 0.000 0.271 585 S C -0.737 173.835 174.600 -0.048 0.000 1.133 585 S CA -0.151 58.080 58.200 0.052 0.000 0.876 585 S CB 1.442 64.756 63.200 0.190 0.000 1.105 585 S HN 1.470 nan 8.310 nan 0.000 0.470 586 G N 0.383 109.100 108.800 -0.139 0.000 3.359 586 G HA2 0.757 4.530 3.960 -0.311 0.000 0.187 586 G HA3 0.757 4.530 3.960 -0.311 0.000 0.187 586 G C -1.367 173.535 174.900 0.005 0.000 1.294 586 G CA -0.323 44.624 45.100 -0.254 0.000 0.769 586 G HN 1.117 nan 8.290 nan 0.000 0.733 587 W N -1.680 119.618 121.300 -0.003 0.000 3.062 587 W HA 0.787 5.259 4.660 -0.313 0.000 0.336 587 W C -1.564 174.954 176.519 -0.002 0.000 1.224 587 W CA -2.178 55.181 57.345 0.022 0.000 1.159 587 W CB 0.470 29.987 29.460 0.095 0.000 1.454 587 W HN 0.431 nan 8.180 nan 0.000 0.569 588 Y N 2.506 122.995 120.300 0.314 0.000 2.336 588 Y HA 0.268 4.631 4.550 -0.312 0.000 0.331 588 Y C 0.979 176.943 175.900 0.107 0.000 1.211 588 Y CA -0.644 57.516 58.100 0.099 0.000 1.346 588 Y CB 1.256 39.671 38.460 -0.074 0.000 1.271 588 Y HN 0.391 nan 8.280 nan 0.000 0.538 589 M N 2.612 122.362 119.600 0.250 0.000 2.188 589 M HA 0.275 4.568 4.480 -0.311 0.000 0.357 589 M C 1.127 177.431 176.300 0.006 0.000 1.204 589 M CA 0.078 55.457 55.300 0.133 0.000 1.095 589 M CB 1.122 33.778 32.600 0.094 0.000 1.604 589 M HN 0.912 nan 8.290 nan 0.000 0.464 590 G N 1.338 110.103 108.800 -0.059 0.000 2.450 590 G HA2 -0.243 3.530 3.960 -0.311 0.000 0.220 590 G HA3 -0.243 3.530 3.960 -0.311 0.000 0.220 590 G C 1.179 175.931 174.900 -0.246 0.000 1.130 590 G CA 1.484 46.460 45.100 -0.208 0.000 0.760 590 G HN 0.878 nan 8.290 nan 0.000 0.557 591 T N -0.730 113.718 114.554 -0.177 0.000 2.881 591 T HA -0.093 4.071 4.350 -0.311 0.000 0.270 591 T C 1.985 176.528 174.700 -0.262 0.000 1.068 591 T CA 1.635 63.590 62.100 -0.243 0.000 1.131 591 T CB -0.170 68.515 68.868 -0.305 0.000 0.871 591 T HN 0.518 nan 8.240 nan 0.000 0.479 592 E N 1.139 121.204 120.200 -0.225 0.000 2.110 592 E HA -0.107 4.056 4.350 -0.311 0.000 0.193 592 E C 1.943 178.273 176.600 -0.450 0.000 0.988 592 E CA 1.302 57.575 56.400 -0.212 0.000 0.804 592 E CB -0.376 29.335 29.700 0.018 0.000 0.745 592 E HN 0.714 nan 8.360 nan 0.000 0.458 593 I N -0.147 119.987 120.570 -0.726 0.000 2.296 593 I HA 0.028 4.012 4.170 -0.311 0.000 0.242 593 I C 2.557 178.117 176.117 -0.929 0.000 1.087 593 I CA 0.875 61.468 61.300 -1.179 0.000 1.393 593 I CB -0.512 36.614 38.000 -1.457 0.000 1.093 593 I HN 0.216 nan 8.210 nan 0.000 0.421 594 G N 0.583 109.056 108.800 -0.545 0.000 2.408 594 G HA2 -0.109 3.665 3.960 -0.311 0.000 0.217 594 G HA3 -0.109 3.665 3.960 -0.311 0.000 0.217 594 G C 1.614 176.448 174.900 -0.110 0.000 1.150 594 G CA 0.934 45.910 45.100 -0.207 0.000 0.776 594 G HN 0.221 nan 8.290 nan 0.000 0.542 595 V N 0.188 119.991 119.914 -0.185 0.000 2.436 595 V HA 0.073 4.006 4.120 -0.311 0.000 0.240 595 V C 2.795 178.817 176.094 -0.120 0.000 1.040 595 V CA 0.995 63.218 62.300 -0.130 0.000 1.052 595 V CB -0.236 31.484 31.823 -0.172 0.000 0.707 595 V HN 0.120 nan 8.190 nan 0.000 0.469 596 R N 0.538 120.930 120.500 -0.180 0.000 2.048 596 R HA 0.003 4.156 4.340 -0.311 0.000 0.224 596 R C 1.988 178.222 176.300 -0.110 0.000 1.163 596 R CA 1.368 57.385 56.100 -0.137 0.000 0.956 596 R CB -1.125 29.085 30.300 -0.150 0.000 0.849 596 R HN 0.453 nan 8.270 nan 0.000 0.435 597 D N 0.302 120.542 120.400 -0.268 0.000 2.123 597 D HA -0.159 4.294 4.640 -0.311 0.000 0.196 597 D C 2.040 178.341 176.300 0.002 0.000 0.992 597 D CA 1.339 55.173 54.000 -0.276 0.000 0.833 597 D CB -0.239 39.946 40.800 -1.026 0.000 0.954 597 D HN 0.365 nan 8.370 nan 0.000 0.455 598 Y N -0.479 119.730 120.300 -0.151 0.000 2.397 598 Y HA -0.026 4.337 4.550 -0.312 0.000 0.292 598 Y C 2.322 178.267 175.900 0.075 0.000 1.115 598 Y CA 0.153 58.251 58.100 -0.003 0.000 1.208 598 Y CB 0.388 38.821 38.460 -0.045 0.000 1.046 598 Y HN 0.029 nan 8.280 nan 0.000 0.552 599 C N -1.056 118.351 119.300 0.178 0.000 3.188 599 C HA 0.152 4.425 4.460 -0.311 0.000 0.315 599 C C 0.169 175.203 174.990 0.073 0.000 1.285 599 C CA -0.701 58.388 59.018 0.118 0.000 1.729 599 C CB -0.566 27.221 27.740 0.078 0.000 2.257 599 C HN 0.234 nan 8.230 nan 0.000 0.645 600 D N 1.964 122.399 120.400 0.057 0.000 2.533 600 D HA -0.034 4.419 4.640 -0.311 0.000 0.236 600 D C 1.077 177.415 176.300 0.063 0.000 1.137 600 D CA 0.523 54.547 54.000 0.040 0.000 0.867 600 D CB 0.335 41.156 40.800 0.036 0.000 1.170 600 D HN 0.308 nan 8.370 nan 0.000 0.474 601 N N 0.589 119.314 118.700 0.043 0.000 2.205 601 N HA -0.157 4.396 4.740 -0.311 0.000 0.186 601 N C 1.202 176.740 175.510 0.047 0.000 1.015 601 N CA 0.999 54.077 53.050 0.047 0.000 0.862 601 N CB 0.119 38.627 38.487 0.035 0.000 0.986 601 N HN 0.368 nan 8.380 nan 0.000 0.429 602 S N -0.238 115.488 115.700 0.044 0.000 2.605 602 S HA 0.220 4.503 4.470 -0.311 0.000 0.217 602 S C 1.079 175.708 174.600 0.049 0.000 0.958 602 S CA -0.308 57.916 58.200 0.041 0.000 0.919 602 S CB 0.515 63.738 63.200 0.039 0.000 0.780 602 S HN 0.077 nan 8.310 nan 0.000 0.507 603 R N 0.252 120.798 120.500 0.077 0.000 2.647 603 R HA 0.396 4.549 4.340 -0.311 0.000 0.124 603 R C 0.771 177.126 176.300 0.091 0.000 1.294 603 R CA -0.432 55.738 56.100 0.118 0.000 1.060 603 R CB -1.063 29.363 30.300 0.211 0.000 1.282 603 R HN 0.301 nan 8.270 nan 0.000 0.430 604 Y N 1.581 121.996 120.300 0.191 0.000 2.439 604 Y HA 0.021 4.383 4.550 -0.313 0.000 0.292 604 Y C 0.631 176.605 175.900 0.123 0.000 1.130 604 Y CA 0.999 59.212 58.100 0.188 0.000 1.254 604 Y CB -0.178 38.470 38.460 0.314 0.000 1.000 604 Y HN 0.538 nan 8.280 nan 0.000 0.554 605 N N 1.038 119.882 118.700 0.240 0.000 2.667 605 N HA -0.219 4.334 4.740 -0.311 0.000 0.263 605 N C 0.405 175.998 175.510 0.139 0.000 1.038 605 N CA 0.413 53.553 53.050 0.150 0.000 0.749 605 N CB -1.008 37.537 38.487 0.097 0.000 0.892 605 N HN 0.638 nan 8.380 nan 0.000 0.546 606 I N -2.405 118.255 120.570 0.149 0.000 3.956 606 I HA 0.108 4.091 4.170 -0.311 0.000 0.333 606 I C 1.699 177.881 176.117 0.107 0.000 1.302 606 I CA -0.441 60.919 61.300 0.099 0.000 1.122 606 I CB 0.021 38.041 38.000 0.034 0.000 1.013 606 I HN 0.194 nan 8.210 nan 0.000 0.405 607 L N 1.234 122.545 121.223 0.147 0.000 2.012 607 L HA -0.182 3.972 4.340 -0.311 0.000 0.210 607 L C 2.687 179.716 176.870 0.265 0.000 1.073 607 L CA 1.860 56.820 54.840 0.200 0.000 0.748 607 L CB -0.493 41.672 42.059 0.176 0.000 0.891 607 L HN 0.352 nan 8.230 nan 0.000 0.431 608 E N -0.131 120.216 120.200 0.244 0.000 2.058 608 E HA -0.277 3.887 4.350 -0.311 0.000 0.194 608 E C 2.027 178.631 176.600 0.006 0.000 0.997 608 E CA 1.772 58.259 56.400 0.145 0.000 0.801 608 E CB -0.103 29.645 29.700 0.081 0.000 0.746 608 E HN 0.587 nan 8.360 nan 0.000 0.450 609 E N 0.281 120.480 120.200 -0.002 0.000 2.077 609 E HA -0.159 4.005 4.350 -0.311 0.000 0.193 609 E C 2.213 178.743 176.600 -0.117 0.000 0.989 609 E CA 1.238 57.593 56.400 -0.075 0.000 0.800 609 E CB -0.048 29.614 29.700 -0.064 0.000 0.746 609 E HN 0.049 nan 8.360 nan 0.000 0.452 610 V N 1.382 121.280 119.914 -0.027 0.000 2.307 610 V HA -0.253 3.680 4.120 -0.311 0.000 0.245 610 V C 2.338 178.415 176.094 -0.027 0.000 1.045 610 V CA 1.780 64.094 62.300 0.024 0.000 1.024 610 V CB -0.800 31.143 31.823 0.200 0.000 0.651 610 V HN 0.351 nan 8.190 nan 0.000 0.449 611 A N -0.286 122.565 122.820 0.051 0.000 1.908 611 A HA -0.258 3.875 4.320 -0.311 0.000 0.218 611 A C 2.308 179.793 177.584 -0.167 0.000 1.181 611 A CA 2.072 54.134 52.037 0.040 0.000 0.627 611 A CB -0.451 18.662 19.000 0.190 0.000 0.818 611 A HN 0.542 nan 8.150 nan 0.000 0.445 612 K N -0.413 119.845 120.400 -0.236 0.000 2.026 612 K HA -0.109 4.025 4.320 -0.311 0.000 0.208 612 K C 1.968 178.326 176.600 -0.403 0.000 1.048 612 K CA 1.346 57.454 56.287 -0.297 0.000 0.929 612 K CB -0.136 32.207 32.500 -0.262 0.000 0.713 612 K HN 0.237 nan 8.250 nan 0.000 0.439 613 K N 0.433 120.484 120.400 -0.582 0.000 2.209 613 K HA -0.050 4.083 4.320 -0.311 0.000 0.204 613 K C 1.821 177.754 176.600 -1.111 0.000 1.048 613 K CA 1.105 56.747 56.287 -1.075 0.000 0.940 613 K CB -0.008 31.460 32.500 -1.721 0.000 0.729 613 K HN 0.264 nan 8.250 nan 0.000 0.451 614 M N -0.024 119.190 119.600 -0.643 0.000 2.595 614 M HA -0.050 4.243 4.480 -0.311 0.000 0.248 614 M C -0.279 175.890 176.300 -0.218 0.000 1.119 614 M CA 0.267 55.358 55.300 -0.349 0.000 1.079 614 M CB -0.165 32.347 32.600 -0.147 0.000 1.472 614 M HN 0.010 nan 8.290 nan 0.000 0.501 615 D N 1.746 121.995 120.400 -0.252 0.000 2.689 615 D HA -0.153 4.301 4.640 -0.311 0.000 0.237 615 D C -0.880 175.353 176.300 -0.111 0.000 1.148 615 D CA 0.425 54.319 54.000 -0.177 0.000 0.656 615 D CB -0.777 39.935 40.800 -0.146 0.000 1.050 615 D HN 0.298 nan 8.370 nan 0.000 0.426 616 L N -0.039 121.120 121.223 -0.107 0.000 2.421 616 L HA 0.321 4.474 4.340 -0.311 0.000 0.263 616 L C 0.989 177.794 176.870 -0.108 0.000 1.122 616 L CA -0.744 54.070 54.840 -0.044 0.000 0.804 616 L CB 0.575 42.666 42.059 0.053 0.000 1.150 616 L HN 0.048 nan 8.230 nan 0.000 0.457 617 D N 2.001 122.373 120.400 -0.048 0.000 2.348 617 D HA 0.113 4.566 4.640 -0.311 0.000 0.259 617 D C 0.366 176.562 176.300 -0.174 0.000 1.296 617 D CA 0.350 54.302 54.000 -0.079 0.000 0.931 617 D CB 0.785 41.584 40.800 -0.000 0.000 1.067 617 D HN 0.350 nan 8.370 nan 0.000 0.503 618 M N 2.774 122.129 119.600 -0.410 0.000 2.383 618 M HA 0.164 4.457 4.480 -0.311 0.000 0.247 618 M C 1.596 177.680 176.300 -0.360 0.000 1.117 618 M CA -0.121 54.657 55.300 -0.870 0.000 0.995 618 M CB 0.552 32.453 32.600 -1.165 0.000 1.480 618 M HN 0.171 nan 8.290 nan 0.000 0.485 619 R N 1.557 121.972 120.500 -0.142 0.000 2.193 619 R HA 0.006 4.159 4.340 -0.311 0.000 0.213 619 R C -0.053 176.277 176.300 0.051 0.000 1.055 619 R CA 0.821 56.894 56.100 -0.044 0.000 0.995 619 R CB 0.071 30.349 30.300 -0.037 0.000 0.893 619 R HN 0.344 nan 8.270 nan 0.000 0.459 620 K N -0.832 119.642 120.400 0.124 0.000 2.468 620 K HA 0.235 4.368 4.320 -0.311 0.000 0.252 620 K C 0.386 177.146 176.600 0.267 0.000 0.932 620 K CA -0.536 55.847 56.287 0.160 0.000 0.794 620 K CB 1.815 34.375 32.500 0.100 0.000 1.241 620 K HN -0.183 nan 8.250 nan 0.000 0.428 621 T N -2.038 112.633 114.554 0.194 0.000 2.867 621 T HA -0.206 3.957 4.350 -0.311 0.000 0.268 621 T C 1.814 176.548 174.700 0.056 0.000 1.057 621 T CA 1.627 63.793 62.100 0.110 0.000 1.136 621 T CB -0.479 68.406 68.868 0.029 0.000 0.874 621 T HN 0.631 nan 8.240 nan 0.000 0.466 622 S N 2.040 117.782 115.700 0.070 0.000 2.507 622 S HA -0.064 4.219 4.470 -0.311 0.000 0.235 622 S C 2.157 176.795 174.600 0.064 0.000 0.988 622 S CA 0.862 59.090 58.200 0.047 0.000 0.944 622 S CB -0.896 62.328 63.200 0.040 0.000 0.762 622 S HN 0.772 nan 8.310 nan 0.000 0.526 623 S N 2.019 117.789 115.700 0.116 0.000 2.507 623 S HA 0.105 4.389 4.470 -0.311 0.000 0.235 623 S C 1.026 175.696 174.600 0.118 0.000 0.988 623 S CA 0.489 58.769 58.200 0.133 0.000 0.944 623 S CB -1.110 62.205 63.200 0.192 0.000 0.762 623 S HN 0.711 nan 8.310 nan 0.000 0.526 624 L N 0.438 121.694 121.223 0.055 0.000 3.717 624 L HA -0.186 3.968 4.340 -0.311 0.000 0.414 624 L C 1.652 178.523 176.870 0.001 0.000 1.228 624 L CA 0.721 55.543 54.840 -0.029 0.000 0.918 624 L CB -2.678 39.376 42.059 -0.008 0.000 1.865 624 L HN 0.737 nan 8.230 nan 0.000 0.922 625 W N 0.168 121.480 121.300 0.021 0.000 2.363 625 W HA -0.152 4.321 4.660 -0.312 0.000 0.296 625 W C 1.753 178.290 176.519 0.030 0.000 1.212 625 W CA 1.374 58.732 57.345 0.022 0.000 1.260 625 W CB -0.713 28.752 29.460 0.007 0.000 1.131 625 W HN 0.265 nan 8.180 nan 0.000 0.530 626 K N 1.049 120.969 120.400 -0.799 0.000 2.063 626 K HA -0.182 3.951 4.320 -0.311 0.000 0.208 626 K C 1.524 177.996 176.600 -0.214 0.000 1.048 626 K CA 2.471 58.358 56.287 -0.666 0.000 0.928 626 K CB -0.362 31.601 32.500 -0.894 0.000 0.713 626 K HN 0.082 nan 8.250 nan 0.000 0.442 627 D N 0.533 120.831 120.400 -0.170 0.000 2.117 627 D HA -0.140 4.313 4.640 -0.311 0.000 0.198 627 D C 2.017 178.330 176.300 0.022 0.000 0.982 627 D CA 0.991 54.953 54.000 -0.063 0.000 0.828 627 D CB -0.029 40.738 40.800 -0.055 0.000 0.967 627 D HN 0.194 nan 8.370 nan 0.000 0.464 628 Q N 0.256 120.095 119.800 0.064 0.000 2.020 628 Q HA -0.135 4.018 4.340 -0.311 0.000 0.202 628 Q C 2.348 178.451 176.000 0.171 0.000 0.982 628 Q CA 1.434 57.313 55.803 0.127 0.000 0.838 628 Q CB -0.244 28.587 28.738 0.155 0.000 0.899 628 Q HN 0.316 nan 8.270 nan 0.000 0.423 629 A N 0.945 123.879 122.820 0.190 0.000 1.902 629 A HA -0.189 3.945 4.320 -0.311 0.000 0.217 629 A C 2.073 179.779 177.584 0.204 0.000 1.181 629 A CA 1.207 53.384 52.037 0.234 0.000 0.623 629 A CB -0.687 18.472 19.000 0.265 0.000 0.818 629 A HN 0.345 nan 8.150 nan 0.000 0.443 630 L N 0.099 121.396 121.223 0.124 0.000 2.013 630 L HA -0.159 3.994 4.340 -0.311 0.000 0.212 630 L C 2.399 179.333 176.870 0.107 0.000 1.073 630 L CA 2.149 57.045 54.840 0.092 0.000 0.753 630 L CB -0.552 41.517 42.059 0.018 0.000 0.890 630 L HN 0.172 nan 8.230 nan 0.000 0.432 631 V N -0.216 119.764 119.914 0.109 0.000 2.343 631 V HA -0.229 3.704 4.120 -0.311 0.000 0.247 631 V C 2.622 178.808 176.094 0.153 0.000 1.051 631 V CA 1.819 64.188 62.300 0.115 0.000 1.036 631 V CB -0.769 31.121 31.823 0.112 0.000 0.654 631 V HN 0.469 nan 8.190 nan 0.000 0.451 632 E N 0.022 120.357 120.200 0.225 0.000 2.106 632 E HA -0.138 4.025 4.350 -0.311 0.000 0.192 632 E C 2.162 178.917 176.600 0.258 0.000 0.984 632 E CA 1.206 57.796 56.400 0.317 0.000 0.806 632 E CB -0.308 29.658 29.700 0.442 0.000 0.750 632 E HN 0.584 nan 8.360 nan 0.000 0.458 633 I N 1.813 122.550 120.570 0.279 0.000 2.226 633 I HA -0.273 3.710 4.170 -0.311 0.000 0.245 633 I C 2.121 178.323 176.117 0.143 0.000 1.100 633 I CA 0.966 62.441 61.300 0.291 0.000 1.374 633 I CB -0.306 37.910 38.000 0.360 0.000 1.057 633 I HN 0.063 nan 8.210 nan 0.000 0.413 634 N N 0.721 119.479 118.700 0.097 0.000 2.244 634 N HA -0.081 4.473 4.740 -0.311 0.000 0.183 634 N C 1.997 177.513 175.510 0.010 0.000 1.016 634 N CA 1.232 54.301 53.050 0.033 0.000 0.866 634 N CB -0.007 38.491 38.487 0.018 0.000 0.980 634 N HN 0.363 nan 8.380 nan 0.000 0.430 635 I N 1.372 121.943 120.570 0.001 0.000 2.226 635 I HA -0.232 3.751 4.170 -0.311 0.000 0.245 635 I C 2.445 178.453 176.117 -0.181 0.000 1.100 635 I CA 0.835 62.078 61.300 -0.094 0.000 1.374 635 I CB -0.206 37.703 38.000 -0.152 0.000 1.057 635 I HN 0.054 nan 8.210 nan 0.000 0.413 636 A N 0.219 122.898 122.820 -0.234 0.000 1.902 636 A HA -0.148 3.985 4.320 -0.311 0.000 0.217 636 A C 2.426 179.990 177.584 -0.033 0.000 1.181 636 A CA 1.639 53.497 52.037 -0.298 0.000 0.623 636 A CB -0.943 17.602 19.000 -0.759 0.000 0.818 636 A HN 0.231 nan 8.150 nan 0.000 0.443 637 V N 0.078 120.002 119.914 0.017 0.000 2.255 637 V HA -0.285 3.648 4.120 -0.311 0.000 0.247 637 V C 2.596 178.729 176.094 0.064 0.000 1.051 637 V CA 2.142 64.481 62.300 0.064 0.000 1.018 637 V CB -0.762 31.016 31.823 -0.075 0.000 0.641 637 V HN 0.577 nan 8.190 nan 0.000 0.445 638 L N -1.487 119.738 121.223 0.003 0.000 2.056 638 L HA -0.206 3.948 4.340 -0.311 0.000 0.207 638 L C 2.492 179.413 176.870 0.085 0.000 1.078 638 L CA 2.028 56.879 54.840 0.017 0.000 0.749 638 L CB -0.705 41.358 42.059 0.007 0.000 0.901 638 L HN 0.426 nan 8.230 nan 0.000 0.433 639 Y N 0.519 120.783 120.300 -0.060 0.000 2.128 639 Y HA -0.303 4.061 4.550 -0.311 0.000 0.284 639 Y C 2.760 178.654 175.900 -0.009 0.000 1.154 639 Y CA 1.877 59.930 58.100 -0.077 0.000 1.149 639 Y CB -0.267 38.077 38.460 -0.193 0.000 0.976 639 Y HN 0.068 nan 8.280 nan 0.000 0.505 640 S N 0.066 115.755 115.700 -0.017 0.000 2.356 640 S HA -0.161 4.123 4.470 -0.311 0.000 0.223 640 S C 1.768 176.347 174.600 -0.036 0.000 1.032 640 S CA 1.492 59.660 58.200 -0.052 0.000 1.005 640 S CB -0.713 62.562 63.200 0.125 0.000 0.867 640 S HN 0.444 nan 8.310 nan 0.000 0.449 641 F N 1.967 121.864 119.950 -0.088 0.000 2.134 641 F HA -0.092 4.248 4.527 -0.312 0.000 0.299 641 F C 2.678 178.419 175.800 -0.099 0.000 1.097 641 F CA 1.144 59.109 58.000 -0.058 0.000 1.264 641 F CB -0.637 38.356 39.000 -0.012 0.000 1.001 641 F HN 0.214 nan 8.300 nan 0.000 0.479 642 Q N -0.718 119.115 119.800 0.055 0.000 2.119 642 Q HA -0.146 4.007 4.340 -0.311 0.000 0.201 642 Q C 2.307 178.221 176.000 -0.143 0.000 0.972 642 Q CA 1.719 57.495 55.803 -0.044 0.000 0.847 642 Q CB -0.342 28.369 28.738 -0.046 0.000 0.903 642 Q HN 0.266 nan 8.270 nan 0.000 0.433 643 S N 1.018 116.548 115.700 -0.283 0.000 2.423 643 S HA -0.102 4.181 4.470 -0.311 0.000 0.231 643 S C 0.848 175.331 174.600 -0.194 0.000 1.014 643 S CA 1.096 59.106 58.200 -0.317 0.000 0.965 643 S CB -0.012 62.856 63.200 -0.554 0.000 0.785 643 S HN 0.309 nan 8.310 nan 0.000 0.495 644 D N 0.269 120.566 120.400 -0.172 0.000 2.349 644 D HA 0.175 4.628 4.640 -0.311 0.000 0.214 644 D C 0.238 176.472 176.300 -0.110 0.000 1.063 644 D CA 0.151 54.067 54.000 -0.140 0.000 0.847 644 D CB 0.021 40.717 40.800 -0.174 0.000 0.933 644 D HN 0.010 nan 8.370 nan 0.000 0.513 645 K N -0.108 120.237 120.400 -0.092 0.000 3.150 645 K HA -0.134 3.999 4.320 -0.311 0.000 0.267 645 K C -1.330 175.239 176.600 -0.051 0.000 1.028 645 K CA 0.138 56.386 56.287 -0.066 0.000 0.753 645 K CB -1.630 30.831 32.500 -0.064 0.000 1.288 645 K HN -0.015 nan 8.250 nan 0.000 0.473 646 V N 1.561 121.459 119.914 -0.027 0.000 2.384 646 V HA 0.283 4.217 4.120 -0.311 0.000 0.287 646 V C 0.568 176.745 176.094 0.138 0.000 1.020 646 V CA -0.679 61.637 62.300 0.027 0.000 0.850 646 V CB 1.869 33.643 31.823 -0.081 0.000 0.987 646 V HN 0.355 nan 8.190 nan 0.000 0.436 647 T N 6.613 121.204 114.554 0.062 0.000 2.866 647 T HA 0.309 4.473 4.350 -0.311 0.000 0.293 647 T C -0.241 174.527 174.700 0.113 0.000 1.005 647 T CA 1.053 63.121 62.100 -0.054 0.000 1.162 647 T CB -0.054 68.638 68.868 -0.294 0.000 0.968 647 T HN 0.559 nan 8.240 nan 0.000 0.530 648 I N 2.692 123.276 120.570 0.024 0.000 2.918 648 I HA 0.637 4.620 4.170 -0.311 0.000 0.301 648 I C -1.434 174.718 176.117 0.058 0.000 1.312 648 I CA -0.995 60.358 61.300 0.088 0.000 1.007 648 I CB 2.009 40.001 38.000 -0.014 0.000 1.281 648 I HN 0.427 nan 8.210 nan 0.000 0.440 649 V N 5.114 125.123 119.914 0.159 0.000 2.656 649 V HA 0.482 4.416 4.120 -0.311 0.000 0.307 649 V C -1.107 175.049 176.094 0.103 0.000 1.051 649 V CA -0.302 62.088 62.300 0.149 0.000 0.893 649 V CB 2.194 34.188 31.823 0.285 0.000 0.999 649 V HN 0.877 nan 8.190 nan 0.000 0.426 650 D N 3.921 124.362 120.400 0.069 0.000 2.344 650 D HA 0.180 4.633 4.640 -0.311 0.000 0.244 650 D C 1.273 177.591 176.300 0.029 0.000 1.134 650 D CA 0.147 54.177 54.000 0.049 0.000 0.930 650 D CB 0.526 41.332 40.800 0.010 0.000 1.175 650 D HN 0.741 nan 8.370 nan 0.000 0.437 651 H N 0.324 119.342 119.070 -0.087 0.000 2.456 651 H HA -0.149 4.220 4.556 -0.311 0.000 0.296 651 H C 0.984 176.215 175.328 -0.163 0.000 1.079 651 H CA 1.323 57.279 56.048 -0.154 0.000 1.322 651 H CB -0.590 29.025 29.762 -0.245 0.000 1.388 651 H HN 0.538 nan 8.280 nan 0.000 0.538 652 H N 0.783 119.666 119.070 -0.312 0.000 2.299 652 H HA -0.082 4.287 4.556 -0.311 0.000 0.302 652 H C 2.503 177.815 175.328 -0.027 0.000 1.078 652 H CA 1.433 57.388 56.048 -0.156 0.000 1.323 652 H CB -0.287 29.351 29.762 -0.207 0.000 1.381 652 H HN 0.379 nan 8.280 nan 0.000 0.498 653 S N 0.517 116.279 115.700 0.103 0.000 2.359 653 S HA -0.163 4.120 4.470 -0.311 0.000 0.224 653 S C 2.431 177.106 174.600 0.124 0.000 1.035 653 S CA 1.322 59.582 58.200 0.100 0.000 1.018 653 S CB -0.348 62.903 63.200 0.084 0.000 0.876 653 S HN 0.490 nan 8.310 nan 0.000 0.448 654 A N 0.702 123.597 122.820 0.126 0.000 1.902 654 A HA -0.089 4.044 4.320 -0.311 0.000 0.217 654 A C 2.471 180.159 177.584 0.174 0.000 1.181 654 A CA 2.430 54.560 52.037 0.156 0.000 0.623 654 A CB -1.569 17.514 19.000 0.138 0.000 0.818 654 A HN 0.790 nan 8.150 nan 0.000 0.443 655 T N -2.260 112.381 114.554 0.145 0.000 2.857 655 T HA -0.104 4.059 4.350 -0.311 0.000 0.266 655 T C 1.757 176.589 174.700 0.220 0.000 1.048 655 T CA 1.303 63.512 62.100 0.181 0.000 1.139 655 T CB -0.326 68.613 68.868 0.120 0.000 0.874 655 T HN 0.605 nan 8.240 nan 0.000 0.455 656 E N 1.757 122.059 120.200 0.170 0.000 2.058 656 E HA -0.228 3.935 4.350 -0.311 0.000 0.194 656 E C 2.431 179.122 176.600 0.151 0.000 0.997 656 E CA 1.781 58.269 56.400 0.147 0.000 0.801 656 E CB -0.282 29.487 29.700 0.116 0.000 0.746 656 E HN 0.724 nan 8.360 nan 0.000 0.450 657 S N -0.047 115.753 115.700 0.167 0.000 2.382 657 S HA -0.196 4.087 4.470 -0.311 0.000 0.228 657 S C 1.952 176.677 174.600 0.208 0.000 1.027 657 S CA 1.085 59.386 58.200 0.168 0.000 0.991 657 S CB -0.739 62.564 63.200 0.172 0.000 0.823 657 S HN 0.432 nan 8.310 nan 0.000 0.469 658 F N 2.385 122.407 119.950 0.120 0.000 2.186 658 F HA 0.065 4.405 4.527 -0.311 0.000 0.299 658 F C 2.021 177.920 175.800 0.164 0.000 1.090 658 F CA 0.909 58.999 58.000 0.150 0.000 1.307 658 F CB -0.282 38.788 39.000 0.116 0.000 1.019 658 F HN 0.125 nan 8.300 nan 0.000 0.489 659 I N 0.742 121.368 120.570 0.093 0.000 2.226 659 I HA -0.302 3.681 4.170 -0.311 0.000 0.245 659 I C 2.451 178.536 176.117 -0.053 0.000 1.100 659 I CA 1.490 62.792 61.300 0.003 0.000 1.374 659 I CB -1.303 36.758 38.000 0.102 0.000 1.057 659 I HN 0.230 nan 8.210 nan 0.000 0.413 660 K N 0.133 120.538 120.400 0.008 0.000 2.057 660 K HA -0.266 3.867 4.320 -0.311 0.000 0.207 660 K C 2.325 178.918 176.600 -0.012 0.000 1.049 660 K CA 1.673 57.967 56.287 0.011 0.000 0.931 660 K CB -0.240 32.289 32.500 0.049 0.000 0.714 660 K HN 0.291 nan 8.250 nan 0.000 0.440 661 H N 0.534 119.532 119.070 -0.121 0.000 2.319 661 H HA -0.066 4.304 4.556 -0.311 0.000 0.299 661 H C 2.047 177.240 175.328 -0.225 0.000 1.092 661 H CA 2.312 58.267 56.048 -0.155 0.000 1.302 661 H CB -0.092 29.575 29.762 -0.159 0.000 1.373 661 H HN 0.137 nan 8.280 nan 0.000 0.497 662 M N 0.040 119.341 119.600 -0.498 0.000 2.080 662 M HA -0.182 4.111 4.480 -0.311 0.000 0.260 662 M C 2.176 178.417 176.300 -0.097 0.000 1.068 662 M CA 2.093 57.169 55.300 -0.374 0.000 1.109 662 M CB -0.143 32.271 32.600 -0.310 0.000 1.342 662 M HN 0.455 nan 8.290 nan 0.000 0.405 663 E N -0.025 120.117 120.200 -0.097 0.000 2.085 663 E HA -0.193 3.970 4.350 -0.311 0.000 0.194 663 E C 1.719 178.306 176.600 -0.020 0.000 0.994 663 E CA 1.100 57.482 56.400 -0.031 0.000 0.801 663 E CB -0.177 29.500 29.700 -0.039 0.000 0.743 663 E HN 0.491 nan 8.360 nan 0.000 0.453 664 N N 0.845 119.497 118.700 -0.079 0.000 2.084 664 N HA -0.155 4.399 4.740 -0.311 0.000 0.190 664 N C 1.665 177.113 175.510 -0.105 0.000 1.030 664 N CA 0.955 53.964 53.050 -0.069 0.000 0.849 664 N CB -0.168 38.291 38.487 -0.048 0.000 1.012 664 N HN 0.171 nan 8.380 nan 0.000 0.423 665 E N 0.210 120.269 120.200 -0.236 0.000 2.072 665 E HA -0.124 4.039 4.350 -0.311 0.000 0.191 665 E C 1.967 178.428 176.600 -0.232 0.000 0.985 665 E CA 0.724 56.949 56.400 -0.292 0.000 0.801 665 E CB -0.445 28.957 29.700 -0.496 0.000 0.750 665 E HN 0.489 nan 8.360 nan 0.000 0.452 666 Y N 1.076 121.284 120.300 -0.155 0.000 2.181 666 Y HA -0.175 4.188 4.550 -0.311 0.000 0.288 666 Y C 2.718 178.574 175.900 -0.074 0.000 1.146 666 Y CA 1.730 59.774 58.100 -0.094 0.000 1.164 666 Y CB -0.202 38.212 38.460 -0.076 0.000 0.982 666 Y HN -0.021 nan 8.280 nan 0.000 0.515 667 R N -0.099 120.441 120.500 0.066 0.000 2.075 667 R HA -0.168 3.986 4.340 -0.311 0.000 0.232 667 R C 2.205 178.500 176.300 -0.009 0.000 1.126 667 R CA 1.864 57.979 56.100 0.026 0.000 0.963 667 R CB -0.596 29.713 30.300 0.015 0.000 0.858 667 R HN 0.567 nan 8.270 nan 0.000 0.435 668 C N -1.920 117.361 119.300 -0.033 0.000 2.865 668 C HA 0.415 4.688 4.460 -0.311 0.000 0.280 668 C C 2.009 176.964 174.990 -0.058 0.000 1.255 668 C CA -0.381 58.618 59.018 -0.032 0.000 1.705 668 C CB -0.120 27.614 27.740 -0.010 0.000 2.080 668 C HN 0.472 nan 8.230 nan 0.000 0.591 669 R N -0.191 120.245 120.500 -0.106 0.000 2.544 669 R HA 0.306 4.459 4.340 -0.311 0.000 0.303 669 R C 1.531 177.724 176.300 -0.178 0.000 0.939 669 R CA 0.885 56.903 56.100 -0.137 0.000 1.102 669 R CB 0.445 30.640 30.300 -0.175 0.000 1.440 669 R HN 0.619 nan 8.270 nan 0.000 0.532 670 G N 0.094 108.780 108.800 -0.190 0.000 2.159 670 G HA2 -0.196 3.577 3.960 -0.311 0.000 0.256 670 G HA3 -0.196 3.577 3.960 -0.311 0.000 0.256 670 G C 0.144 174.801 174.900 -0.405 0.000 0.977 670 G CA 0.229 45.203 45.100 -0.210 0.000 0.652 670 G HN 0.795 nan 8.290 nan 0.000 0.531 671 G N -2.453 105.931 108.800 -0.693 0.000 2.313 671 G HA2 0.546 4.319 3.960 -0.311 0.000 0.296 671 G HA3 0.546 4.319 3.960 -0.311 0.000 0.296 671 G C -1.039 173.390 174.900 -0.786 0.000 1.356 671 G CA 0.318 44.710 45.100 -1.180 0.000 0.833 671 G HN 1.761 nan 8.290 nan 0.000 0.552 672 C N 2.201 121.175 119.300 -0.543 0.000 2.789 672 C HA 0.700 4.973 4.460 -0.311 0.000 0.367 672 C C -2.522 172.378 174.990 -0.150 0.000 1.062 672 C CA -1.245 57.627 59.018 -0.244 0.000 1.297 672 C CB 1.027 28.659 27.740 -0.181 0.000 1.794 672 C HN 0.667 nan 8.230 nan 0.000 0.474 673 P HA 0.423 nan 4.420 nan 0.000 0.271 673 P C -0.699 176.497 177.300 -0.174 0.000 1.220 673 P CA 0.516 63.214 63.100 -0.671 0.000 0.768 673 P CB 1.156 32.232 31.700 -1.040 0.000 0.848 674 A N 2.309 125.105 122.820 -0.041 0.000 2.488 674 A HA 0.424 4.557 4.320 -0.311 0.000 0.298 674 A C -1.202 176.441 177.584 0.099 0.000 1.044 674 A CA -0.537 51.568 52.037 0.114 0.000 0.693 674 A CB 1.288 20.493 19.000 0.340 0.000 1.272 674 A HN 0.447 nan 8.150 nan 0.000 0.402 675 D N 1.915 122.356 120.400 0.069 0.000 2.443 675 D HA 0.158 4.612 4.640 -0.311 0.000 0.221 675 D C 0.747 177.178 176.300 0.219 0.000 1.097 675 D CA -0.491 53.577 54.000 0.113 0.000 0.865 675 D CB 0.374 41.175 40.800 0.002 0.000 1.034 675 D HN 0.595 nan 8.370 nan 0.000 0.511 676 W N 3.961 125.297 121.300 0.060 0.000 2.338 676 W HA -0.246 4.227 4.660 -0.311 0.000 0.304 676 W C 1.662 178.218 176.519 0.062 0.000 1.212 676 W CA 1.076 58.448 57.345 0.045 0.000 1.264 676 W CB 0.083 29.547 29.460 0.008 0.000 1.142 676 W HN 0.300 nan 8.180 nan 0.000 0.512 677 V N -0.312 119.912 119.914 0.517 0.000 2.380 677 V HA -0.326 3.607 4.120 -0.311 0.000 0.251 677 V C 1.548 177.767 176.094 0.209 0.000 1.063 677 V CA 2.155 64.695 62.300 0.400 0.000 1.055 677 V CB -0.904 31.149 31.823 0.383 0.000 0.657 677 V HN 0.319 nan 8.190 nan 0.000 0.455 678 W N -1.547 119.737 121.300 -0.027 0.000 2.630 678 W HA 0.228 4.700 4.660 -0.313 0.000 0.271 678 W C 2.192 178.608 176.519 -0.173 0.000 1.244 678 W CA -0.049 57.245 57.345 -0.085 0.000 1.353 678 W CB -0.145 29.280 29.460 -0.058 0.000 1.080 678 W HN 0.074 nan 8.180 nan 0.000 0.594 679 I N -0.033 120.529 120.570 -0.013 0.000 2.286 679 I HA -0.090 3.894 4.170 -0.311 0.000 0.245 679 I C 0.629 176.562 176.117 -0.307 0.000 1.104 679 I CA 0.837 61.997 61.300 -0.232 0.000 1.397 679 I CB -1.469 36.318 38.000 -0.354 0.000 1.072 679 I HN -0.414 nan 8.210 nan 0.000 0.417 680 V N 4.108 123.743 119.914 -0.464 0.000 2.485 680 V HA 0.048 3.981 4.120 -0.311 0.000 0.287 680 V C -1.876 174.040 176.094 -0.297 0.000 1.022 680 V CA -0.966 61.034 62.300 -0.502 0.000 1.067 680 V CB -0.118 31.141 31.823 -0.940 0.000 0.967 680 V HN 0.129 nan 8.190 nan 0.000 0.479 681 P HA 0.116 nan 4.420 nan 0.000 0.268 681 P C -1.883 175.289 177.300 -0.213 0.000 1.208 681 P CA -1.094 61.884 63.100 -0.203 0.000 0.777 681 P CB 0.033 31.617 31.700 -0.193 0.000 0.875 682 P HA 0.025 nan 4.420 nan 0.000 0.245 682 P C -0.036 177.154 177.300 -0.184 0.000 1.212 682 P CA 1.031 64.014 63.100 -0.194 0.000 0.774 682 P CB 0.019 31.598 31.700 -0.201 0.000 0.999 683 M N -4.962 114.494 119.600 -0.239 0.000 2.593 683 M HA 0.553 4.846 4.480 -0.311 0.000 0.290 683 M C -0.189 176.005 176.300 -0.177 0.000 1.244 683 M CA -0.710 54.470 55.300 -0.201 0.000 0.857 683 M CB 1.933 34.397 32.600 -0.225 0.000 1.738 683 M HN -0.387 nan 8.290 nan 0.000 0.461 684 S N 0.373 116.021 115.700 -0.087 0.000 3.533 684 S HA -0.177 4.107 4.470 -0.311 0.000 0.347 684 S C 1.126 175.698 174.600 -0.046 0.000 1.101 684 S CA 0.863 59.048 58.200 -0.025 0.000 1.009 684 S CB -1.891 61.363 63.200 0.091 0.000 0.916 684 S HN 1.209 nan 8.310 nan 0.000 0.496 685 G N 2.067 110.818 108.800 -0.081 0.000 2.599 685 G HA2 -0.336 3.437 3.960 -0.311 0.000 0.219 685 G HA3 -0.336 3.437 3.960 -0.311 0.000 0.219 685 G C 1.423 176.219 174.900 -0.173 0.000 1.193 685 G CA 1.607 46.678 45.100 -0.049 0.000 0.778 685 G HN 1.282 nan 8.290 nan 0.000 0.589 686 S N 0.547 115.899 115.700 -0.580 0.000 2.562 686 S HA 0.093 4.376 4.470 -0.311 0.000 0.221 686 S C 2.120 176.651 174.600 -0.115 0.000 0.975 686 S CA 0.731 58.397 58.200 -0.890 0.000 0.918 686 S CB -0.320 62.038 63.200 -1.403 0.000 0.772 686 S HN 0.738 nan 8.310 nan 0.000 0.531 687 I N 0.808 121.368 120.570 -0.017 0.000 3.684 687 I HA 0.209 4.192 4.170 -0.311 0.000 0.304 687 I C 0.554 176.791 176.117 0.201 0.000 1.278 687 I CA -0.113 61.260 61.300 0.120 0.000 1.272 687 I CB -0.668 37.407 38.000 0.124 0.000 1.029 687 I HN 0.233 nan 8.210 nan 0.000 0.458 688 T N -1.488 113.174 114.554 0.179 0.000 2.902 688 T HA 0.456 4.619 4.350 -0.311 0.000 0.283 688 T C -1.583 173.286 174.700 0.282 0.000 1.009 688 T CA -1.916 60.305 62.100 0.202 0.000 1.051 688 T CB 1.665 70.602 68.868 0.116 0.000 0.999 688 T HN -0.085 nan 8.240 nan 0.000 0.474 689 P HA -0.044 nan 4.420 nan 0.000 0.223 689 P C 1.793 179.297 177.300 0.340 0.000 1.151 689 P CA 0.769 64.060 63.100 0.318 0.000 0.787 689 P CB -0.340 31.490 31.700 0.217 0.000 0.788 690 V N -3.748 116.312 119.914 0.244 0.000 2.626 690 V HA -0.182 3.751 4.120 -0.311 0.000 0.252 690 V C 2.322 178.497 176.094 0.134 0.000 1.067 690 V CA 1.099 63.508 62.300 0.181 0.000 1.081 690 V CB -2.230 29.632 31.823 0.065 0.000 0.686 690 V HN -0.114 nan 8.190 nan 0.000 0.468 691 F N 1.642 121.571 119.950 -0.034 0.000 2.161 691 F HA -0.181 4.159 4.527 -0.311 0.000 0.300 691 F C 2.431 178.359 175.800 0.213 0.000 1.089 691 F CA 2.274 60.267 58.000 -0.013 0.000 1.282 691 F CB -0.197 38.684 39.000 -0.199 0.000 1.010 691 F HN 0.281 nan 8.300 nan 0.000 0.485 692 H N -1.173 118.228 119.070 0.553 0.000 2.539 692 H HA 0.115 4.484 4.556 -0.311 0.000 0.269 692 H C 0.259 175.836 175.328 0.416 0.000 0.980 692 H CA 0.176 56.511 56.048 0.477 0.000 1.152 692 H CB -0.054 29.963 29.762 0.424 0.000 1.407 692 H HN 0.244 nan 8.280 nan 0.000 0.564 693 Q N 2.054 122.135 119.800 0.468 0.000 2.340 693 Q HA 0.145 4.298 4.340 -0.311 0.000 0.259 693 Q C -0.577 175.657 176.000 0.391 0.000 0.964 693 Q CA -0.386 55.638 55.803 0.367 0.000 0.900 693 Q CB 0.688 29.611 28.738 0.308 0.000 1.228 693 Q HN 0.225 nan 8.270 nan 0.000 0.449 694 E N 3.571 123.948 120.200 0.294 0.000 2.392 694 E HA 0.201 4.364 4.350 -0.311 0.000 0.264 694 E C -0.511 176.222 176.600 0.221 0.000 1.024 694 E CA 0.421 56.952 56.400 0.219 0.000 0.903 694 E CB 0.740 30.549 29.700 0.183 0.000 0.963 694 E HN 0.598 nan 8.360 nan 0.000 0.432 695 M N 2.528 122.266 119.600 0.230 0.000 2.501 695 M HA 0.379 4.672 4.480 -0.311 0.000 0.293 695 M C -1.093 175.330 176.300 0.204 0.000 1.192 695 M CA -0.615 54.840 55.300 0.258 0.000 0.886 695 M CB 1.802 34.606 32.600 0.340 0.000 1.710 695 M HN 0.231 nan 8.290 nan 0.000 0.457 696 L N 1.908 123.271 121.223 0.233 0.000 2.307 696 L HA 0.515 4.668 4.340 -0.311 0.000 0.284 696 L C -0.408 176.583 176.870 0.202 0.000 1.023 696 L CA -0.444 54.539 54.840 0.237 0.000 0.810 696 L CB 1.560 43.809 42.059 0.318 0.000 1.231 696 L HN 0.719 nan 8.230 nan 0.000 0.423 697 N N 2.878 121.679 118.700 0.167 0.000 2.408 697 N HA 0.540 5.093 4.740 -0.311 0.000 0.280 697 N C -1.706 173.900 175.510 0.160 0.000 1.002 697 N CA -0.411 52.669 53.050 0.051 0.000 0.907 697 N CB 1.218 39.734 38.487 0.049 0.000 1.161 697 N HN 0.489 nan 8.380 nan 0.000 0.488 698 Y N 0.092 120.411 120.300 0.033 0.000 2.656 698 Y HA 0.479 4.843 4.550 -0.311 0.000 0.334 698 Y C -1.342 174.566 175.900 0.014 0.000 1.179 698 Y CA -1.360 56.757 58.100 0.028 0.000 1.050 698 Y CB 0.838 39.328 38.460 0.050 0.000 1.308 698 Y HN 0.176 nan 8.280 nan 0.000 0.456 699 R N 2.576 123.183 120.500 0.179 0.000 2.265 699 R HA 0.608 4.761 4.340 -0.311 0.000 0.328 699 R C -1.363 175.004 176.300 0.112 0.000 0.969 699 R CA -0.634 55.511 56.100 0.074 0.000 0.832 699 R CB 1.449 31.780 30.300 0.053 0.000 1.139 699 R HN 0.686 nan 8.270 nan 0.000 0.457 700 L N 1.821 123.082 121.223 0.062 0.000 2.334 700 L HA 0.528 4.681 4.340 -0.311 0.000 0.272 700 L C 0.673 177.557 176.870 0.025 0.000 1.020 700 L CA -0.863 54.016 54.840 0.066 0.000 0.812 700 L CB 2.083 44.177 42.059 0.058 0.000 1.264 700 L HN 0.628 nan 8.230 nan 0.000 0.439 701 T N -1.181 113.397 114.554 0.039 0.000 2.918 701 T HA 0.579 4.742 4.350 -0.311 0.000 0.286 701 T C -2.650 172.095 174.700 0.074 0.000 1.026 701 T CA -2.273 59.844 62.100 0.028 0.000 1.031 701 T CB 1.612 70.501 68.868 0.034 0.000 1.046 701 T HN 0.197 nan 8.240 nan 0.000 0.479 702 P HA 0.273 nan 4.420 nan 0.000 0.268 702 P C -0.561 176.657 177.300 -0.136 0.000 1.208 702 P CA -0.104 62.963 63.100 -0.055 0.000 0.777 702 P CB 0.434 32.094 31.700 -0.067 0.000 0.875 703 S N 0.653 116.226 115.700 -0.211 0.000 2.579 703 S HA 0.642 4.925 4.470 -0.311 0.000 0.272 703 S C -1.200 173.199 174.600 -0.335 0.000 1.141 703 S CA -0.850 57.220 58.200 -0.216 0.000 0.843 703 S CB 0.774 63.932 63.200 -0.071 0.000 1.122 703 S HN 0.124 nan 8.310 nan 0.000 0.468 704 F N 1.115 121.051 119.950 -0.025 0.000 2.410 704 F HA 0.595 4.935 4.527 -0.312 0.000 0.349 704 F C 0.682 176.494 175.800 0.019 0.000 1.117 704 F CA -0.258 57.742 58.000 0.001 0.000 1.104 704 F CB 1.338 40.319 39.000 -0.031 0.000 1.122 704 F HN 0.615 nan 8.300 nan 0.000 0.483 705 E N 1.660 121.993 120.200 0.221 0.000 2.288 705 E HA 0.260 4.423 4.350 -0.311 0.000 0.268 705 E C -1.456 175.243 176.600 0.165 0.000 0.885 705 E CA -0.986 55.503 56.400 0.150 0.000 0.767 705 E CB 1.850 31.603 29.700 0.089 0.000 1.220 705 E HN 0.483 nan 8.360 nan 0.000 0.427 706 Y N 2.415 122.733 120.300 0.030 0.000 2.379 706 Y HA 0.081 4.446 4.550 -0.309 0.000 0.337 706 Y C -0.116 175.778 175.900 -0.009 0.000 1.238 706 Y CA 0.428 58.534 58.100 0.009 0.000 1.405 706 Y CB 0.595 39.052 38.460 -0.006 0.000 1.310 706 Y HN 0.441 nan 8.280 nan 0.000 0.569 707 Q N 4.975 124.472 119.800 -0.505 0.000 2.421 707 Q HA 0.588 4.742 4.340 -0.311 0.000 0.280 707 Q C -3.060 172.632 176.000 -0.515 0.000 1.085 707 Q CA -2.555 53.052 55.803 -0.327 0.000 0.807 707 Q CB 2.169 30.777 28.738 -0.217 0.000 1.405 707 Q HN 0.342 nan 8.270 nan 0.000 0.419 708 P HA 0.070 nan 4.420 nan 0.000 0.271 708 P C -0.904 176.095 177.300 -0.502 0.000 1.216 708 P CA -0.070 62.850 63.100 -0.299 0.000 0.776 708 P CB 0.344 31.927 31.700 -0.194 0.000 0.881 709 D N 4.465 124.476 120.400 -0.647 0.000 2.583 709 D HA -0.057 4.396 4.640 -0.311 0.000 0.232 709 D C -1.113 174.507 176.300 -1.133 0.000 1.128 709 D CA -0.606 52.721 54.000 -1.121 0.000 0.859 709 D CB 0.104 39.861 40.800 -1.738 0.000 1.169 709 D HN 0.304 nan 8.370 nan 0.000 0.481 710 P HA -0.093 nan 4.420 nan 0.000 0.225 710 P C 1.335 178.121 177.300 -0.856 0.000 1.156 710 P CA 0.768 63.286 63.100 -0.969 0.000 0.787 710 P CB -0.097 30.823 31.700 -1.300 0.000 0.802 711 W N 0.667 121.501 121.300 -0.777 0.000 2.465 711 W HA 0.037 4.508 4.660 -0.316 0.000 0.268 711 W C 1.367 177.879 176.519 -0.012 0.000 1.242 711 W CA 0.427 57.591 57.345 -0.300 0.000 1.248 711 W CB -2.116 27.328 29.460 -0.025 0.000 1.118 711 W HN -0.170 nan 8.180 nan 0.000 0.587 712 N N 0.644 119.231 118.700 -0.187 0.000 2.250 712 N HA -0.082 4.471 4.740 -0.311 0.000 0.181 712 N C 1.434 176.919 175.510 -0.041 0.000 1.017 712 N CA 2.169 55.183 53.050 -0.060 0.000 0.866 712 N CB -0.810 37.577 38.487 -0.167 0.000 0.985 712 N HN 0.235 nan 8.380 nan 0.000 0.429 713 T N -0.678 113.799 114.554 -0.128 0.000 3.035 713 T HA -0.045 4.118 4.350 -0.311 0.000 0.259 713 T C 0.582 175.277 174.700 -0.008 0.000 1.078 713 T CA 0.283 62.333 62.100 -0.084 0.000 1.132 713 T CB -0.153 68.627 68.868 -0.147 0.000 0.900 713 T HN 0.245 nan 8.240 nan 0.000 0.480 714 H N 2.571 121.579 119.070 -0.104 0.000 2.722 714 H HA 0.370 4.742 4.556 -0.308 0.000 0.328 714 H C -0.338 174.956 175.328 -0.057 0.000 1.067 714 H CA -0.860 55.122 56.048 -0.110 0.000 1.447 714 H CB 0.429 30.111 29.762 -0.134 0.000 1.469 714 H HN -0.008 nan 8.280 nan 0.000 0.544 715 V N 3.869 123.449 119.914 -0.557 0.000 2.334 715 V HA 0.244 4.178 4.120 -0.311 0.000 0.267 715 V C 0.006 175.751 176.094 -0.583 0.000 1.040 715 V CA -1.131 60.953 62.300 -0.360 0.000 0.866 715 V CB -0.553 31.157 31.823 -0.189 0.000 1.019 715 V HN 0.627 nan 8.190 nan 0.000 0.468 716 W N 0.000 121.148 121.300 -0.254 0.000 2.388 716 W HA 0.000 4.467 4.660 -0.321 0.000 0.303 716 W CA 0.000 57.282 57.345 -0.105 0.000 1.226 716 W CB 0.000 29.488 29.460 0.047 0.000 1.126 716 W HN 0.000 nan 8.180 nan 0.000 0.535