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 3jt6_1_A DATA FIRST_RESID 299 DATA SEQUENCE RFLKVKNWET DVVLTDTLHL KSTLETGCTE HICMGSIMLP XXXXXXXXXX DATA SEQUENCE XTKDQLFPLA KEFLDQYYSS IKRFGSKAHM DRLEEVNKEI ESTSTYQLKD DATA SEQUENCE TELIYGAKHA WRNASRCVGR IQWSKLQVFD ARDCTTAHGM FNYICNHVKY DATA SEQUENCE ATNKGNLRSA ITIFPQRTDG KHDFRVWNSQ LIRYAGYKQP DGSTLGDPAN DATA SEQUENCE VQFTEICIQQ GWKAPRGRFD VLPLLLQANG NDPELFQIPP ELVLEVPIRH DATA SEQUENCE PKFDWFKDLG LKWYGLPAVS NMLLEIGGLE FSACPFSGWY MGTEIGVRDY DATA SEQUENCE CDNSRYNILE EVAKKMDLDM RKTSSLWKDQ ALVEINIAVL YSFQSDKVTI DATA SEQUENCE VDHHSATESF IKHMENEYRC RGGCPADWVW IVPPMSGSIT PVFHQEMLNY DATA SEQUENCE RLTPSFEYQP DPWNTHVW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 299 R HA 0.000 nan 4.340 nan 0.000 0.208 299 R C 0.000 176.604 176.300 0.506 0.000 0.893 299 R CA 0.000 56.267 56.100 0.278 0.000 0.921 299 R CB 0.000 30.406 30.300 0.176 0.000 0.687 300 F N 2.379 122.400 119.950 0.117 0.000 2.404 300 F HA 0.546 4.879 4.527 -0.323 0.000 0.345 300 F C -0.087 175.765 175.800 0.086 0.000 1.110 300 F CA -0.527 57.554 58.000 0.135 0.000 1.130 300 F CB 1.310 40.347 39.000 0.062 0.000 1.129 300 F HN -0.048 nan 8.300 nan 0.000 0.500 301 L N 3.511 124.839 121.223 0.175 0.000 2.370 301 L HA 0.522 4.668 4.340 -0.324 0.000 0.266 301 L C -0.605 176.300 176.870 0.058 0.000 1.002 301 L CA -0.957 53.910 54.840 0.046 0.000 0.818 301 L CB 2.426 44.399 42.059 -0.145 0.000 1.325 301 L HN 0.447 nan 8.230 nan 0.000 0.418 302 K N 1.556 121.979 120.400 0.039 0.000 2.164 302 K HA 0.702 4.828 4.320 -0.324 0.000 0.258 302 K C -1.036 175.560 176.600 -0.006 0.000 0.951 302 K CA -0.663 55.633 56.287 0.014 0.000 0.844 302 K CB 2.382 34.883 32.500 0.003 0.000 1.099 302 K HN 0.400 nan 8.250 nan 0.000 0.435 303 V N -0.763 119.117 119.914 -0.056 0.000 2.680 303 V HA 0.607 4.533 4.120 -0.324 0.000 0.309 303 V C -0.940 175.079 176.094 -0.126 0.000 1.052 303 V CA -0.902 61.362 62.300 -0.060 0.000 0.908 303 V CB 1.662 33.454 31.823 -0.052 0.000 1.001 303 V HN 0.744 nan 8.190 nan 0.000 0.431 304 K N 3.241 123.573 120.400 -0.113 0.000 2.324 304 K HA 0.450 4.576 4.320 -0.324 0.000 0.253 304 K C -0.836 175.643 176.600 -0.202 0.000 0.932 304 K CA -0.654 55.471 56.287 -0.270 0.000 0.799 304 K CB 1.761 33.932 32.500 -0.548 0.000 1.154 304 K HN 0.920 nan 8.250 nan 0.000 0.425 305 N N 3.995 122.585 118.700 -0.184 0.000 2.419 305 N HA 0.083 4.629 4.740 -0.324 0.000 0.264 305 N C -0.353 175.108 175.510 -0.083 0.000 1.031 305 N CA -0.260 52.780 53.050 -0.016 0.000 0.951 305 N CB 0.505 39.006 38.487 0.024 0.000 1.101 305 N HN 0.694 nan 8.380 nan 0.000 0.488 306 W N 2.177 123.552 121.300 0.125 0.000 3.047 306 W HA 0.130 4.595 4.660 -0.324 0.000 0.250 306 W C 1.794 178.356 176.519 0.070 0.000 1.314 306 W CA -0.208 57.202 57.345 0.109 0.000 1.540 306 W CB 0.480 30.032 29.460 0.152 0.000 1.127 306 W HN 0.649 nan 8.180 nan 0.000 0.679 307 E N -0.617 119.698 120.200 0.192 0.000 2.307 307 E HA -0.055 4.101 4.350 -0.324 0.000 0.195 307 E C 2.062 178.665 176.600 0.005 0.000 0.975 307 E CA 1.611 58.014 56.400 0.004 0.000 0.878 307 E CB 0.083 29.668 29.700 -0.191 0.000 0.845 307 E HN 0.088 nan 8.360 nan 0.000 0.488 308 T N -3.267 111.292 114.554 0.008 0.000 3.040 308 T HA 0.180 4.336 4.350 -0.324 0.000 0.266 308 T C 0.166 174.835 174.700 -0.051 0.000 1.005 308 T CA 0.296 62.386 62.100 -0.017 0.000 0.906 308 T CB 0.204 69.066 68.868 -0.010 0.000 1.082 308 T HN -0.059 nan 8.240 nan 0.000 0.531 309 D N 0.378 120.722 120.400 -0.093 0.000 3.006 309 D HA -0.133 4.312 4.640 -0.324 0.000 0.208 309 D C 0.082 176.288 176.300 -0.157 0.000 1.116 309 D CA 0.649 54.551 54.000 -0.163 0.000 0.998 309 D CB -1.980 38.746 40.800 -0.123 0.000 1.124 309 D HN 0.478 nan 8.370 nan 0.000 0.413 310 V N 0.537 120.380 119.914 -0.119 0.000 2.694 310 V HA 0.126 4.052 4.120 -0.324 0.000 0.306 310 V C 0.935 176.934 176.094 -0.159 0.000 1.054 310 V CA 0.160 62.390 62.300 -0.116 0.000 1.161 310 V CB 1.489 33.260 31.823 -0.088 0.000 0.916 310 V HN -0.011 nan 8.190 nan 0.000 0.490 311 V N 6.652 126.477 119.914 -0.149 0.000 2.483 311 V HA 0.492 4.418 4.120 -0.324 0.000 0.297 311 V C -0.285 175.715 176.094 -0.156 0.000 1.027 311 V CA -0.483 61.720 62.300 -0.161 0.000 0.855 311 V CB 1.569 33.309 31.823 -0.138 0.000 0.995 311 V HN 0.632 nan 8.190 nan 0.000 0.424 312 L N 3.405 124.491 121.223 -0.229 0.000 2.334 312 L HA 0.696 4.842 4.340 -0.324 0.000 0.273 312 L C 0.147 176.945 176.870 -0.121 0.000 1.013 312 L CA -0.438 54.238 54.840 -0.274 0.000 0.816 312 L CB 2.229 43.821 42.059 -0.780 0.000 1.278 312 L HN 0.512 nan 8.230 nan 0.000 0.431 313 T N 0.307 114.894 114.554 0.055 0.000 2.767 313 T HA 0.180 4.335 4.350 -0.324 0.000 0.284 313 T C -0.638 174.209 174.700 0.246 0.000 0.973 313 T CA -0.416 61.756 62.100 0.120 0.000 0.996 313 T CB 1.210 70.132 68.868 0.089 0.000 0.927 313 T HN 0.448 nan 8.240 nan 0.000 0.456 314 D N 2.363 122.899 120.400 0.226 0.000 2.274 314 D HA 0.189 4.635 4.640 -0.324 0.000 0.239 314 D C 0.877 177.158 176.300 -0.031 0.000 1.104 314 D CA -0.298 53.813 54.000 0.186 0.000 0.840 314 D CB 1.456 42.409 40.800 0.255 0.000 1.100 314 D HN 0.637 nan 8.370 nan 0.000 0.477 315 T N 1.013 115.437 114.554 -0.217 0.000 2.985 315 T HA -0.016 4.139 4.350 -0.324 0.000 0.254 315 T C 1.748 176.228 174.700 -0.366 0.000 1.021 315 T CA -0.259 61.572 62.100 -0.448 0.000 0.957 315 T CB 0.164 68.633 68.868 -0.665 0.000 1.047 315 T HN 0.250 nan 8.240 nan 0.000 0.511 316 L N 2.833 123.912 121.223 -0.240 0.000 2.156 316 L HA 0.015 4.160 4.340 -0.324 0.000 0.208 316 L C 2.581 179.247 176.870 -0.340 0.000 1.095 316 L CA 1.686 56.400 54.840 -0.210 0.000 0.770 316 L CB -0.818 41.191 42.059 -0.082 0.000 0.914 316 L HN 0.558 nan 8.230 nan 0.000 0.439 317 H N -0.854 117.806 119.070 -0.683 0.000 2.489 317 H HA -0.152 4.210 4.556 -0.324 0.000 0.295 317 H C 1.853 176.888 175.328 -0.489 0.000 1.082 317 H CA 1.633 57.016 56.048 -1.109 0.000 1.295 317 H CB -0.688 28.360 29.762 -1.191 0.000 1.380 317 H HN 0.441 nan 8.280 nan 0.000 0.548 318 L N 0.595 121.228 121.223 -0.984 0.000 2.291 318 L HA -0.059 4.087 4.340 -0.324 0.000 0.214 318 L C 2.027 178.724 176.870 -0.287 0.000 1.120 318 L CA 0.967 55.458 54.840 -0.581 0.000 0.799 318 L CB -0.172 41.586 42.059 -0.502 0.000 0.925 318 L HN 0.160 nan 8.230 nan 0.000 0.446 319 K N -0.254 119.998 120.400 -0.247 0.000 2.476 319 K HA 0.065 4.191 4.320 -0.324 0.000 0.196 319 K C 0.881 177.441 176.600 -0.067 0.000 1.025 319 K CA -0.131 56.083 56.287 -0.123 0.000 1.138 319 K CB 0.219 32.663 32.500 -0.093 0.000 0.860 319 K HN 0.103 nan 8.250 nan 0.000 0.515 320 S N -0.069 115.575 115.700 -0.093 0.000 2.585 320 S HA 0.068 4.344 4.470 -0.324 0.000 0.273 320 S C 0.823 175.432 174.600 0.016 0.000 1.339 320 S CA -0.013 58.191 58.200 0.006 0.000 1.028 320 S CB 1.340 64.540 63.200 -0.001 0.000 0.906 320 S HN 0.180 nan 8.310 nan 0.000 0.528 321 T N 3.153 117.735 114.554 0.048 0.000 3.429 321 T HA 0.358 4.514 4.350 -0.324 0.000 0.212 321 T C 0.359 175.082 174.700 0.038 0.000 0.980 321 T CA -0.195 61.925 62.100 0.033 0.000 1.201 321 T CB -0.716 68.170 68.868 0.030 0.000 1.289 321 T HN 0.595 nan 8.240 nan 0.000 0.346 322 L N 2.237 123.486 121.223 0.042 0.000 2.473 322 L HA 0.222 4.368 4.340 -0.324 0.000 0.280 322 L C 0.341 177.241 176.870 0.049 0.000 1.266 322 L CA 0.234 55.098 54.840 0.039 0.000 0.824 322 L CB 0.014 42.092 42.059 0.031 0.000 1.091 322 L HN 0.437 nan 8.230 nan 0.000 0.534 323 E N -0.882 119.344 120.200 0.044 0.000 2.248 323 E HA 0.153 4.309 4.350 -0.324 0.000 0.272 323 E C 0.466 177.098 176.600 0.053 0.000 1.008 323 E CA -0.030 56.399 56.400 0.048 0.000 0.856 323 E CB 1.437 31.161 29.700 0.040 0.000 1.120 323 E HN 0.699 nan 8.360 nan 0.000 0.397 324 T N -1.228 113.362 114.554 0.059 0.000 3.057 324 T HA 0.209 4.365 4.350 -0.324 0.000 0.254 324 T C 1.431 176.165 174.700 0.056 0.000 1.094 324 T CA 0.458 62.595 62.100 0.062 0.000 1.088 324 T CB 0.143 69.055 68.868 0.073 0.000 0.934 324 T HN 0.764 nan 8.240 nan 0.000 0.497 325 G N 0.478 109.308 108.800 0.051 0.000 2.284 325 G HA2 -0.268 3.498 3.960 -0.324 0.000 0.230 325 G HA3 -0.268 3.498 3.960 -0.324 0.000 0.230 325 G C 0.398 175.328 174.900 0.049 0.000 1.021 325 G CA -0.136 44.994 45.100 0.049 0.000 0.619 325 G HN 0.749 nan 8.290 nan 0.000 0.510 326 C N 1.751 121.081 119.300 0.050 0.000 2.595 326 C HA 0.783 5.049 4.460 -0.324 0.000 0.384 326 C C 1.193 176.208 174.990 0.043 0.000 1.289 326 C CA 0.724 59.770 59.018 0.047 0.000 2.372 326 C CB 0.875 28.641 27.740 0.045 0.000 2.593 326 C HN 1.012 nan 8.230 nan 0.000 0.639 327 T N -0.971 113.608 114.554 0.042 0.000 2.831 327 T HA 0.407 4.562 4.350 -0.324 0.000 0.287 327 T C 0.391 175.092 174.700 0.003 0.000 1.070 327 T CA -0.484 61.635 62.100 0.033 0.000 1.010 327 T CB 1.097 70.004 68.868 0.065 0.000 1.264 327 T HN 0.567 nan 8.240 nan 0.000 0.532 328 E N -0.332 119.834 120.200 -0.057 0.000 2.347 328 E HA 0.011 4.167 4.350 -0.324 0.000 0.196 328 E C 1.535 178.037 176.600 -0.163 0.000 1.008 328 E CA 0.971 57.294 56.400 -0.129 0.000 0.852 328 E CB -0.264 29.316 29.700 -0.199 0.000 0.783 328 E HN 0.590 nan 8.360 nan 0.000 0.505 329 H N -0.548 118.529 119.070 0.012 0.000 2.547 329 H HA 0.371 4.733 4.556 -0.324 0.000 0.272 329 H C 0.173 175.506 175.328 0.009 0.000 0.971 329 H CA 0.393 56.447 56.048 0.010 0.000 1.245 329 H CB 0.818 30.585 29.762 0.010 0.000 1.440 329 H HN 0.139 nan 8.280 nan 0.000 0.540 330 I N 0.395 121.035 120.570 0.117 0.000 2.627 330 I HA 0.143 4.119 4.170 -0.324 0.000 0.288 330 I C -1.130 175.017 176.117 0.050 0.000 1.202 330 I CA -0.613 60.732 61.300 0.075 0.000 1.050 330 I CB 1.354 39.398 38.000 0.074 0.000 1.264 330 I HN -0.027 nan 8.210 nan 0.000 0.429 331 C N 7.766 127.088 119.300 0.037 0.000 2.435 331 C HA 0.497 4.762 4.460 -0.324 0.000 0.375 331 C C 0.979 175.992 174.990 0.039 0.000 1.281 331 C CA -0.366 58.672 59.018 0.032 0.000 1.963 331 C CB 0.243 27.993 27.740 0.017 0.000 2.490 331 C HN 0.884 nan 8.230 nan 0.000 0.557 332 M N 4.976 124.605 119.600 0.047 0.000 2.576 332 M HA 0.184 4.470 4.480 -0.324 0.000 0.322 332 M C 1.864 178.206 176.300 0.070 0.000 1.184 332 M CA 0.090 55.423 55.300 0.055 0.000 0.967 332 M CB 0.085 32.718 32.600 0.054 0.000 1.372 332 M HN 1.025 nan 8.290 nan 0.000 0.509 333 G N 1.215 110.056 108.800 0.068 0.000 2.517 333 G HA2 -0.239 3.527 3.960 -0.324 0.000 0.222 333 G HA3 -0.239 3.527 3.960 -0.324 0.000 0.222 333 G C 1.420 176.399 174.900 0.132 0.000 1.109 333 G CA 1.614 46.769 45.100 0.092 0.000 0.746 333 G HN 0.585 nan 8.290 nan 0.000 0.576 334 S N -0.419 115.351 115.700 0.116 0.000 2.540 334 S HA 0.368 4.644 4.470 -0.324 0.000 0.218 334 S C 0.715 175.400 174.600 0.142 0.000 0.977 334 S CA -0.640 57.646 58.200 0.143 0.000 0.918 334 S CB 0.189 63.453 63.200 0.106 0.000 0.806 334 S HN 0.083 nan 8.310 nan 0.000 0.496 335 I N 2.820 123.463 120.570 0.121 0.000 2.533 335 I HA 0.138 4.114 4.170 -0.324 0.000 0.284 335 I C 1.734 177.938 176.117 0.145 0.000 1.109 335 I CA 0.059 61.423 61.300 0.107 0.000 1.412 335 I CB 0.223 38.269 38.000 0.076 0.000 1.396 335 I HN 0.279 nan 8.210 nan 0.000 0.543 336 M N 6.047 125.732 119.600 0.143 0.000 2.117 336 M HA -0.068 4.217 4.480 -0.324 0.000 0.262 336 M C 0.389 176.721 176.300 0.054 0.000 1.065 336 M CA 1.741 57.143 55.300 0.170 0.000 1.114 336 M CB -0.214 32.462 32.600 0.128 0.000 1.361 336 M HN 0.424 nan 8.290 nan 0.000 0.408 337 L N 0.905 122.133 121.223 0.008 0.000 2.462 337 L HA 0.411 4.557 4.340 -0.324 0.000 0.255 337 L C -2.352 174.539 176.870 0.035 0.000 1.076 337 L CA -1.529 53.306 54.840 -0.008 0.000 0.920 337 L CB 0.181 42.185 42.059 -0.092 0.000 1.214 337 L HN -0.003 nan 8.230 nan 0.000 0.472 351 K N 0.141 120.564 120.400 0.037 0.000 2.097 351 K HA -0.083 4.043 4.320 -0.324 0.000 0.206 351 K C 1.149 177.788 176.600 0.065 0.000 1.049 351 K CA 1.432 57.747 56.287 0.047 0.000 0.933 351 K CB -0.078 32.434 32.500 0.019 0.000 0.717 351 K HN 0.425 nan 8.250 nan 0.000 0.442 352 D N 0.574 121.005 120.400 0.052 0.000 2.269 352 D HA -0.084 4.362 4.640 -0.324 0.000 0.208 352 D C 1.688 178.035 176.300 0.079 0.000 0.963 352 D CA 0.989 55.026 54.000 0.062 0.000 0.864 352 D CB 0.248 41.071 40.800 0.039 0.000 0.936 352 D HN 0.280 nan 8.370 nan 0.000 0.505 353 Q N -0.700 119.142 119.800 0.070 0.000 2.324 353 Q HA 0.063 4.209 4.340 -0.324 0.000 0.207 353 Q C 1.822 177.869 176.000 0.078 0.000 0.928 353 Q CA 0.048 55.888 55.803 0.061 0.000 0.890 353 Q CB 0.238 29.002 28.738 0.042 0.000 1.001 353 Q HN 0.139 nan 8.270 nan 0.000 0.517 354 L N 0.271 121.557 121.223 0.105 0.000 2.141 354 L HA -0.076 4.069 4.340 -0.324 0.000 0.209 354 L C 1.889 178.854 176.870 0.158 0.000 1.094 354 L CA 1.465 56.387 54.840 0.137 0.000 0.763 354 L CB -0.439 41.721 42.059 0.168 0.000 0.908 354 L HN 0.098 nan 8.230 nan 0.000 0.437 355 F N 1.347 121.300 119.950 0.004 0.000 2.113 355 F HA -0.006 4.326 4.527 -0.324 0.000 0.297 355 F C -0.529 175.264 175.800 -0.012 0.000 1.103 355 F CA 0.830 58.812 58.000 -0.030 0.000 1.248 355 F CB -1.649 37.325 39.000 -0.043 0.000 0.999 355 F HN 0.142 nan 8.300 nan 0.000 0.475 356 P HA -0.198 nan 4.420 nan 0.000 0.215 356 P C 2.213 179.422 177.300 -0.152 0.000 1.153 356 P CA 1.783 64.782 63.100 -0.169 0.000 0.853 356 P CB -0.234 31.444 31.700 -0.036 0.000 0.788 357 L N -0.833 120.356 121.223 -0.056 0.000 2.046 357 L HA -0.164 3.981 4.340 -0.324 0.000 0.208 357 L C 2.694 179.581 176.870 0.028 0.000 1.077 357 L CA 1.672 56.516 54.840 0.006 0.000 0.747 357 L CB -1.271 40.812 42.059 0.040 0.000 0.896 357 L HN -0.052 nan 8.230 nan 0.000 0.432 358 A N 0.157 122.955 122.820 -0.037 0.000 1.877 358 A HA -0.267 3.859 4.320 -0.324 0.000 0.216 358 A C 2.390 179.900 177.584 -0.123 0.000 1.186 358 A CA 2.048 54.050 52.037 -0.058 0.000 0.620 358 A CB -0.485 18.321 19.000 -0.323 0.000 0.822 358 A HN 0.310 nan 8.150 nan 0.000 0.443 359 K N -0.287 119.864 120.400 -0.415 0.000 2.032 359 K HA -0.237 3.889 4.320 -0.324 0.000 0.209 359 K C 2.181 178.719 176.600 -0.102 0.000 1.048 359 K CA 1.825 57.894 56.287 -0.362 0.000 0.927 359 K CB -0.200 31.959 32.500 -0.569 0.000 0.712 359 K HN 0.646 nan 8.250 nan 0.000 0.441 360 E N -0.184 119.985 120.200 -0.052 0.000 2.038 360 E HA -0.237 3.919 4.350 -0.324 0.000 0.195 360 E C 1.969 178.633 176.600 0.106 0.000 1.000 360 E CA 1.429 57.848 56.400 0.033 0.000 0.803 360 E CB -0.269 29.454 29.700 0.038 0.000 0.750 360 E HN 0.367 nan 8.360 nan 0.000 0.448 361 F N 1.525 121.485 119.950 0.017 0.000 2.069 361 F HA -0.171 4.163 4.527 -0.323 0.000 0.298 361 F C 2.096 177.943 175.800 0.079 0.000 1.113 361 F CA 1.494 59.533 58.000 0.066 0.000 1.214 361 F CB -0.365 38.688 39.000 0.089 0.000 0.978 361 F HN 0.003 nan 8.300 nan 0.000 0.474 362 L N -0.007 121.174 121.223 -0.069 0.000 2.131 362 L HA -0.211 3.935 4.340 -0.324 0.000 0.210 362 L C 2.116 178.949 176.870 -0.062 0.000 1.092 362 L CA 1.290 56.076 54.840 -0.090 0.000 0.759 362 L CB -0.869 41.254 42.059 0.106 0.000 0.903 362 L HN 0.104 nan 8.230 nan 0.000 0.435 363 D N -0.008 120.384 120.400 -0.013 0.000 2.104 363 D HA -0.235 4.211 4.640 -0.324 0.000 0.194 363 D C 2.295 178.592 176.300 -0.004 0.000 0.994 363 D CA 1.587 55.603 54.000 0.026 0.000 0.830 363 D CB -0.210 40.689 40.800 0.166 0.000 0.959 363 D HN 0.523 nan 8.370 nan 0.000 0.452 364 Q N -0.620 119.139 119.800 -0.069 0.000 2.119 364 Q HA -0.204 3.941 4.340 -0.324 0.000 0.201 364 Q C 2.188 177.995 176.000 -0.321 0.000 0.972 364 Q CA 0.928 56.668 55.803 -0.105 0.000 0.847 364 Q CB -0.761 27.961 28.738 -0.025 0.000 0.903 364 Q HN 0.374 nan 8.270 nan 0.000 0.433 365 Y N 1.096 120.944 120.300 -0.753 0.000 2.053 365 Y HA -0.313 4.043 4.550 -0.323 0.000 0.277 365 Y C 1.718 177.175 175.900 -0.739 0.000 1.159 365 Y CA 1.798 59.208 58.100 -1.151 0.000 1.125 365 Y CB -0.644 37.068 38.460 -1.248 0.000 0.969 365 Y HN 0.081 nan 8.280 nan 0.000 0.492 366 Y N -0.707 119.170 120.300 -0.704 0.000 2.352 366 Y HA -0.174 4.182 4.550 -0.324 0.000 0.292 366 Y C 3.055 178.715 175.900 -0.401 0.000 1.136 366 Y CA 1.618 59.314 58.100 -0.674 0.000 1.227 366 Y CB -0.694 37.280 38.460 -0.810 0.000 0.991 366 Y HN 0.251 nan 8.280 nan 0.000 0.545 367 S N -0.536 115.110 115.700 -0.090 0.000 2.368 367 S HA -0.199 4.076 4.470 -0.324 0.000 0.224 367 S C 2.359 176.880 174.600 -0.132 0.000 1.029 367 S CA 1.527 59.727 58.200 0.001 0.000 0.988 367 S CB -0.642 62.572 63.200 0.022 0.000 0.838 367 S HN 0.571 nan 8.310 nan 0.000 0.462 368 S N 1.866 117.423 115.700 -0.239 0.000 2.423 368 S HA -0.029 4.247 4.470 -0.324 0.000 0.231 368 S C 1.688 176.154 174.600 -0.223 0.000 1.014 368 S CA 0.962 59.058 58.200 -0.174 0.000 0.965 368 S CB -0.944 62.207 63.200 -0.082 0.000 0.785 368 S HN 0.825 nan 8.310 nan 0.000 0.495 369 I N -2.416 117.910 120.570 -0.406 0.000 3.861 369 I HA 0.420 4.396 4.170 -0.324 0.000 0.329 369 I C 0.142 176.141 176.117 -0.196 0.000 1.321 369 I CA -0.502 60.594 61.300 -0.339 0.000 1.126 369 I CB -0.499 37.172 38.000 -0.547 0.000 1.018 369 I HN 0.021 nan 8.210 nan 0.000 0.407 370 K N 1.598 121.916 120.400 -0.136 0.000 3.069 370 K HA -0.179 3.947 4.320 -0.324 0.000 0.267 370 K C 0.382 176.976 176.600 -0.010 0.000 1.082 370 K CA 0.670 56.925 56.287 -0.053 0.000 0.782 370 K CB -1.352 31.123 32.500 -0.041 0.000 1.230 370 K HN 0.578 nan 8.250 nan 0.000 0.488 371 R N 0.143 120.642 120.500 -0.002 0.000 2.662 371 R HA 0.162 4.307 4.340 -0.324 0.000 0.396 371 R C -0.220 176.157 176.300 0.129 0.000 1.096 371 R CA -0.445 55.700 56.100 0.074 0.000 1.081 371 R CB 0.289 30.648 30.300 0.098 0.000 1.382 371 R HN 0.122 nan 8.270 nan 0.000 0.580 372 F N 0.996 120.937 119.950 -0.015 0.000 2.578 372 F HA 0.133 4.465 4.527 -0.324 0.000 0.381 372 F C 1.439 177.302 175.800 0.104 0.000 1.069 372 F CA 1.534 59.540 58.000 0.009 0.000 1.231 372 F CB 0.757 39.741 39.000 -0.027 0.000 1.086 372 F HN 0.438 nan 8.300 nan 0.000 0.564 373 G N 3.656 112.306 108.800 -0.251 0.000 2.203 373 G HA2 -0.285 3.481 3.960 -0.324 0.000 0.263 373 G HA3 -0.285 3.481 3.960 -0.324 0.000 0.263 373 G C 0.134 174.995 174.900 -0.065 0.000 1.012 373 G CA 0.414 45.407 45.100 -0.179 0.000 0.749 373 G HN 1.124 nan 8.290 nan 0.000 0.512 374 S N -1.365 114.318 115.700 -0.028 0.000 2.652 374 S HA 0.657 4.933 4.470 -0.324 0.000 0.270 374 S C 1.371 175.927 174.600 -0.073 0.000 1.243 374 S CA 0.349 58.537 58.200 -0.020 0.000 0.999 374 S CB 1.992 65.211 63.200 0.031 0.000 0.973 374 S HN 0.382 nan 8.310 nan 0.000 0.544 375 K N 1.552 121.920 120.400 -0.053 0.000 2.015 375 K HA -0.178 3.948 4.320 -0.324 0.000 0.216 375 K C 2.275 178.826 176.600 -0.083 0.000 1.052 375 K CA 2.141 58.387 56.287 -0.068 0.000 0.937 375 K CB -1.262 31.216 32.500 -0.037 0.000 0.719 375 K HN 0.814 nan 8.250 nan 0.000 0.446 376 A N 0.090 122.892 122.820 -0.030 0.000 1.948 376 A HA -0.286 3.840 4.320 -0.324 0.000 0.220 376 A C 2.211 179.674 177.584 -0.201 0.000 1.177 376 A CA 2.151 54.189 52.037 0.001 0.000 0.636 376 A CB -1.070 18.017 19.000 0.144 0.000 0.815 376 A HN 0.707 nan 8.150 nan 0.000 0.449 377 H N -1.200 117.527 119.070 -0.570 0.000 2.253 377 H HA -0.159 4.203 4.556 -0.324 0.000 0.296 377 H C 2.127 177.082 175.328 -0.621 0.000 1.074 377 H CA 1.688 57.068 56.048 -1.113 0.000 1.263 377 H CB -0.107 29.139 29.762 -0.860 0.000 1.363 377 H HN 0.352 nan 8.280 nan 0.000 0.489 378 M N 0.947 120.272 119.600 -0.458 0.000 2.108 378 M HA -0.170 4.115 4.480 -0.324 0.000 0.261 378 M C 1.782 177.939 176.300 -0.238 0.000 1.066 378 M CA 1.206 56.263 55.300 -0.406 0.000 1.107 378 M CB -0.935 31.490 32.600 -0.291 0.000 1.356 378 M HN 0.352 nan 8.290 nan 0.000 0.406 379 D N -0.039 120.259 120.400 -0.170 0.000 2.104 379 D HA -0.187 4.259 4.640 -0.324 0.000 0.194 379 D C 2.076 178.338 176.300 -0.063 0.000 0.994 379 D CA 1.482 55.428 54.000 -0.091 0.000 0.830 379 D CB -0.346 40.423 40.800 -0.053 0.000 0.959 379 D HN 0.283 nan 8.370 nan 0.000 0.452 380 R N 0.234 120.693 120.500 -0.067 0.000 2.081 380 R HA -0.106 4.040 4.340 -0.324 0.000 0.235 380 R C 2.181 178.481 176.300 -0.000 0.000 1.131 380 R CA 0.852 56.956 56.100 0.007 0.000 0.960 380 R CB -0.755 29.599 30.300 0.089 0.000 0.856 380 R HN 0.089 nan 8.270 nan 0.000 0.436 381 L N 0.980 122.168 121.223 -0.059 0.000 2.012 381 L HA -0.143 4.003 4.340 -0.324 0.000 0.210 381 L C 2.253 179.157 176.870 0.057 0.000 1.073 381 L CA 2.236 57.072 54.840 -0.006 0.000 0.748 381 L CB -0.740 41.247 42.059 -0.120 0.000 0.891 381 L HN 0.333 nan 8.230 nan 0.000 0.431 382 E N -0.373 119.814 120.200 -0.022 0.000 2.051 382 E HA -0.282 3.874 4.350 -0.324 0.000 0.192 382 E C 2.183 178.760 176.600 -0.038 0.000 0.991 382 E CA 1.697 58.072 56.400 -0.042 0.000 0.799 382 E CB -0.223 29.439 29.700 -0.062 0.000 0.748 382 E HN 0.552 nan 8.360 nan 0.000 0.449 383 E N -0.606 119.585 120.200 -0.015 0.000 2.118 383 E HA -0.171 3.984 4.350 -0.324 0.000 0.195 383 E C 1.939 178.545 176.600 0.009 0.000 0.992 383 E CA 1.451 57.852 56.400 0.002 0.000 0.804 383 E CB 0.081 29.796 29.700 0.025 0.000 0.741 383 E HN 0.219 nan 8.360 nan 0.000 0.458 384 V N 1.802 121.725 119.914 0.015 0.000 2.453 384 V HA -0.209 3.716 4.120 -0.324 0.000 0.247 384 V C 2.405 178.476 176.094 -0.038 0.000 1.048 384 V CA 1.673 63.957 62.300 -0.027 0.000 1.049 384 V CB -0.683 31.059 31.823 -0.134 0.000 0.672 384 V HN 0.416 nan 8.190 nan 0.000 0.457 385 N N 0.620 119.296 118.700 -0.039 0.000 2.104 385 N HA -0.216 4.329 4.740 -0.324 0.000 0.190 385 N C 1.886 177.251 175.510 -0.241 0.000 1.024 385 N CA 1.557 54.390 53.050 -0.362 0.000 0.853 385 N CB -0.016 38.066 38.487 -0.676 0.000 1.008 385 N HN 0.485 nan 8.380 nan 0.000 0.424 386 K N 0.588 120.905 120.400 -0.137 0.000 2.097 386 K HA -0.139 3.987 4.320 -0.324 0.000 0.205 386 K C 1.897 178.468 176.600 -0.049 0.000 1.050 386 K CA 0.941 57.172 56.287 -0.092 0.000 0.938 386 K CB -0.074 32.390 32.500 -0.061 0.000 0.718 386 K HN 0.328 nan 8.250 nan 0.000 0.442 387 E N 1.075 121.267 120.200 -0.014 0.000 2.107 387 E HA -0.134 4.022 4.350 -0.324 0.000 0.191 387 E C 1.866 178.492 176.600 0.045 0.000 0.982 387 E CA 0.731 57.153 56.400 0.037 0.000 0.809 387 E CB 0.074 29.832 29.700 0.097 0.000 0.756 387 E HN 0.221 nan 8.360 nan 0.000 0.459 388 I N 1.062 121.647 120.570 0.025 0.000 2.252 388 I HA -0.198 3.777 4.170 -0.324 0.000 0.245 388 I C 2.350 178.462 176.117 -0.009 0.000 1.102 388 I CA 0.802 62.126 61.300 0.039 0.000 1.385 388 I CB -0.150 37.872 38.000 0.037 0.000 1.064 388 I HN 0.094 nan 8.210 nan 0.000 0.414 389 E N 0.518 120.682 120.200 -0.060 0.000 2.153 389 E HA -0.184 3.972 4.350 -0.324 0.000 0.194 389 E C 2.292 178.872 176.600 -0.035 0.000 0.988 389 E CA 1.807 58.167 56.400 -0.066 0.000 0.811 389 E CB -0.030 29.610 29.700 -0.101 0.000 0.746 389 E HN 0.545 nan 8.360 nan 0.000 0.466 390 S N -1.014 114.673 115.700 -0.021 0.000 2.527 390 S HA -0.017 4.259 4.470 -0.324 0.000 0.227 390 S C 1.956 176.557 174.600 0.000 0.000 1.059 390 S CA 0.840 59.033 58.200 -0.011 0.000 0.919 390 S CB 0.118 63.312 63.200 -0.011 0.000 0.805 390 S HN 0.199 nan 8.310 nan 0.000 0.500 391 T N -0.959 113.602 114.554 0.012 0.000 3.014 391 T HA 0.262 4.418 4.350 -0.324 0.000 0.250 391 T C 1.296 176.007 174.700 0.019 0.000 1.060 391 T CA 1.122 63.233 62.100 0.018 0.000 1.040 391 T CB -0.132 68.755 68.868 0.031 0.000 0.971 391 T HN 1.370 nan 8.240 nan 0.000 0.497 392 S N -1.018 114.697 115.700 0.025 0.000 2.691 392 S HA -0.205 4.071 4.470 -0.324 0.000 0.262 392 S C 0.315 174.949 174.600 0.056 0.000 1.284 392 S CA 1.443 59.661 58.200 0.029 0.000 1.372 392 S CB -2.643 60.563 63.200 0.009 0.000 1.693 392 S HN 1.093 nan 8.310 nan 0.000 0.647 393 T N -0.046 114.554 114.554 0.077 0.000 2.618 393 T HA 0.736 4.891 4.350 -0.324 0.000 0.293 393 T C -1.575 173.258 174.700 0.222 0.000 1.093 393 T CA 0.011 62.178 62.100 0.113 0.000 1.061 393 T CB 1.442 70.304 68.868 -0.009 0.000 1.498 393 T HN 1.454 nan 8.240 nan 0.000 0.494 394 Y N -0.709 119.594 120.300 0.006 0.000 2.689 394 Y HA 0.781 5.138 4.550 -0.322 0.000 0.333 394 Y C -1.577 174.336 175.900 0.023 0.000 1.208 394 Y CA -1.246 56.869 58.100 0.026 0.000 1.055 394 Y CB 1.011 39.505 38.460 0.057 0.000 1.304 394 Y HN 0.391 nan 8.280 nan 0.000 0.455 395 Q N 2.354 122.190 119.800 0.060 0.000 2.337 395 Q HA 0.485 4.631 4.340 -0.324 0.000 0.266 395 Q C -1.073 174.971 176.000 0.072 0.000 1.023 395 Q CA -0.841 54.947 55.803 -0.026 0.000 0.829 395 Q CB 3.007 31.762 28.738 0.028 0.000 1.306 395 Q HN 0.811 nan 8.270 nan 0.000 0.449 396 L N 2.357 123.588 121.223 0.014 0.000 2.349 396 L HA 0.212 4.358 4.340 -0.324 0.000 0.275 396 L C 0.739 177.642 176.870 0.055 0.000 1.115 396 L CA -0.512 54.378 54.840 0.084 0.000 0.820 396 L CB 0.368 42.458 42.059 0.052 0.000 1.135 396 L HN 0.198 nan 8.230 nan 0.000 0.445 397 K N 1.917 122.350 120.400 0.054 0.000 2.380 397 K HA -0.016 4.110 4.320 -0.324 0.000 0.267 397 K C 0.443 177.029 176.600 -0.023 0.000 0.990 397 K CA -0.164 56.129 56.287 0.011 0.000 0.946 397 K CB 0.611 33.107 32.500 -0.007 0.000 0.937 397 K HN 0.472 nan 8.250 nan 0.000 0.491 398 D N 0.932 121.319 120.400 -0.022 0.000 2.116 398 D HA -0.172 4.274 4.640 -0.324 0.000 0.193 398 D C 1.751 178.032 176.300 -0.032 0.000 0.998 398 D CA 2.344 56.325 54.000 -0.032 0.000 0.836 398 D CB -0.364 40.423 40.800 -0.022 0.000 0.951 398 D HN 0.756 nan 8.370 nan 0.000 0.449 399 T N -0.955 113.581 114.554 -0.030 0.000 2.737 399 T HA -0.200 3.956 4.350 -0.324 0.000 0.269 399 T C 1.772 176.431 174.700 -0.068 0.000 1.040 399 T CA 1.449 63.541 62.100 -0.012 0.000 1.142 399 T CB -0.415 68.461 68.868 0.013 0.000 0.861 399 T HN 0.257 nan 8.240 nan 0.000 0.456 400 E N 0.601 120.672 120.200 -0.215 0.000 2.112 400 E HA 0.110 4.266 4.350 -0.324 0.000 0.190 400 E C 2.079 178.754 176.600 0.125 0.000 0.979 400 E CA 0.580 56.867 56.400 -0.188 0.000 0.814 400 E CB -0.234 29.384 29.700 -0.136 0.000 0.762 400 E HN 0.324 nan 8.360 nan 0.000 0.460 401 L N 1.202 122.432 121.223 0.012 0.000 1.994 401 L HA -0.180 3.966 4.340 -0.324 0.000 0.208 401 L C 2.059 178.912 176.870 -0.028 0.000 1.071 401 L CA 1.644 56.446 54.840 -0.063 0.000 0.745 401 L CB -0.269 41.712 42.059 -0.131 0.000 0.892 401 L HN 0.092 nan 8.230 nan 0.000 0.431 402 I N -1.611 118.966 120.570 0.012 0.000 2.163 402 I HA -0.362 3.614 4.170 -0.324 0.000 0.243 402 I C 2.419 178.640 176.117 0.173 0.000 1.085 402 I CA 1.953 63.281 61.300 0.047 0.000 1.347 402 I CB -0.559 37.464 38.000 0.038 0.000 1.044 402 I HN 0.384 nan 8.210 nan 0.000 0.408 403 Y N 1.652 122.037 120.300 0.143 0.000 2.165 403 Y HA -0.226 4.130 4.550 -0.324 0.000 0.286 403 Y C 2.409 178.508 175.900 0.331 0.000 1.155 403 Y CA 1.722 59.990 58.100 0.281 0.000 1.164 403 Y CB -0.763 37.860 38.460 0.272 0.000 0.978 403 Y HN 0.102 nan 8.280 nan 0.000 0.513 404 G N -0.122 108.932 108.800 0.424 0.000 2.440 404 G HA2 -0.298 3.467 3.960 -0.324 0.000 0.218 404 G HA3 -0.298 3.467 3.960 -0.324 0.000 0.218 404 G C 1.771 176.668 174.900 -0.006 0.000 1.154 404 G CA 1.055 46.287 45.100 0.221 0.000 0.767 404 G HN 0.618 nan 8.290 nan 0.000 0.552 405 A N 0.474 123.277 122.820 -0.028 0.000 1.929 405 A HA 0.093 4.219 4.320 -0.324 0.000 0.216 405 A C 2.287 179.915 177.584 0.073 0.000 1.176 405 A CA 1.875 53.875 52.037 -0.062 0.000 0.628 405 A CB -0.302 18.665 19.000 -0.056 0.000 0.816 405 A HN 0.361 nan 8.150 nan 0.000 0.444 406 K N -1.285 119.202 120.400 0.144 0.000 2.057 406 K HA -0.162 3.963 4.320 -0.324 0.000 0.207 406 K C 1.898 178.560 176.600 0.103 0.000 1.049 406 K CA 1.752 58.196 56.287 0.260 0.000 0.931 406 K CB -0.254 32.426 32.500 0.301 0.000 0.714 406 K HN 0.649 nan 8.250 nan 0.000 0.440 407 H N -0.550 118.439 119.070 -0.136 0.000 2.470 407 H HA 0.071 4.432 4.556 -0.324 0.000 0.289 407 H C 1.791 176.989 175.328 -0.217 0.000 1.033 407 H CA 1.073 56.931 56.048 -0.317 0.000 1.331 407 H CB 0.023 29.491 29.762 -0.490 0.000 1.414 407 H HN 0.238 nan 8.280 nan 0.000 0.545 408 A N 0.413 123.161 122.820 -0.121 0.000 1.933 408 A HA -0.211 3.915 4.320 -0.324 0.000 0.218 408 A C 2.022 179.602 177.584 -0.007 0.000 1.175 408 A CA 1.526 53.386 52.037 -0.296 0.000 0.628 408 A CB -0.908 17.549 19.000 -0.905 0.000 0.814 408 A HN 0.612 nan 8.150 nan 0.000 0.444 409 W N 0.760 122.039 121.300 -0.035 0.000 2.379 409 W HA -0.071 4.397 4.660 -0.320 0.000 0.307 409 W C 2.303 178.776 176.519 -0.077 0.000 1.200 409 W CA 1.341 58.716 57.345 0.050 0.000 1.297 409 W CB -0.694 28.802 29.460 0.060 0.000 1.140 409 W HN 0.341 nan 8.180 nan 0.000 0.507 410 R N 0.298 120.676 120.500 -0.202 0.000 2.139 410 R HA -0.198 3.947 4.340 -0.324 0.000 0.243 410 R C 1.391 177.503 176.300 -0.312 0.000 1.145 410 R CA 1.829 57.579 56.100 -0.583 0.000 0.976 410 R CB -0.433 29.103 30.300 -1.272 0.000 0.866 410 R HN 0.124 nan 8.270 nan 0.000 0.449 411 N N -0.031 118.561 118.700 -0.179 0.000 2.336 411 N HA 0.036 4.582 4.740 -0.324 0.000 0.189 411 N C -0.400 175.071 175.510 -0.065 0.000 1.113 411 N CA 0.522 53.495 53.050 -0.127 0.000 0.858 411 N CB 0.602 39.027 38.487 -0.103 0.000 0.970 411 N HN 0.125 nan 8.380 nan 0.000 0.471 412 A N 1.146 123.981 122.820 0.025 0.000 2.541 412 A HA 0.158 4.284 4.320 -0.324 0.000 0.293 412 A C 1.367 178.948 177.584 -0.004 0.000 1.307 412 A CA -0.166 51.894 52.037 0.038 0.000 0.978 412 A CB -0.237 18.845 19.000 0.137 0.000 1.111 412 A HN 0.268 nan 8.150 nan 0.000 0.535 413 S N 2.489 118.146 115.700 -0.071 0.000 2.555 413 S HA -0.069 4.206 4.470 -0.324 0.000 0.230 413 S C 1.355 175.924 174.600 -0.053 0.000 0.978 413 S CA 0.705 58.865 58.200 -0.066 0.000 0.934 413 S CB -0.133 62.995 63.200 -0.120 0.000 0.766 413 S HN 0.747 nan 8.310 nan 0.000 0.533 414 R N -0.398 120.042 120.500 -0.100 0.000 2.334 414 R HA 0.278 4.424 4.340 -0.324 0.000 0.216 414 R C -0.034 176.276 176.300 0.017 0.000 0.905 414 R CA -0.054 55.993 56.100 -0.088 0.000 1.064 414 R CB 0.126 30.176 30.300 -0.416 0.000 1.046 414 R HN 0.436 nan 8.270 nan 0.000 0.508 415 C N 0.535 119.841 119.300 0.010 0.000 2.255 415 C HA 0.247 4.512 4.460 -0.324 0.000 0.326 415 C C 1.891 176.862 174.990 -0.032 0.000 1.258 415 C CA -0.670 58.382 59.018 0.055 0.000 1.676 415 C CB 0.674 28.518 27.740 0.174 0.000 2.314 415 C HN 0.257 nan 8.230 nan 0.000 0.509 416 V N 5.838 125.685 119.914 -0.112 0.000 3.129 416 V HA 0.169 4.095 4.120 -0.324 0.000 0.259 416 V C 1.883 178.010 176.094 0.056 0.000 1.116 416 V CA 2.279 64.409 62.300 -0.282 0.000 1.127 416 V CB -0.117 31.570 31.823 -0.228 0.000 0.742 416 V HN 1.080 nan 8.190 nan 0.000 0.474 417 G N -0.771 108.100 108.800 0.118 0.000 3.314 417 G HA2 0.016 3.782 3.960 -0.324 0.000 0.238 417 G HA3 0.016 3.782 3.960 -0.324 0.000 0.238 417 G C 1.274 176.242 174.900 0.113 0.000 1.184 417 G CA -0.318 44.864 45.100 0.137 0.000 0.806 417 G HN 0.437 nan 8.290 nan 0.000 0.536 418 R N -0.180 120.345 120.500 0.042 0.000 2.339 418 R HA 0.176 4.322 4.340 -0.324 0.000 0.199 418 R C 1.975 177.784 176.300 -0.818 0.000 1.018 418 R CA -0.033 55.834 56.100 -0.388 0.000 1.036 418 R CB -0.144 30.026 30.300 -0.217 0.000 0.899 418 R HN 0.444 nan 8.270 nan 0.000 0.473 419 I N 0.913 121.119 120.570 -0.606 0.000 2.700 419 I HA -0.255 3.721 4.170 -0.324 0.000 0.261 419 I C 1.279 177.195 176.117 -0.335 0.000 1.219 419 I CA 1.284 62.286 61.300 -0.496 0.000 1.463 419 I CB 0.190 38.132 38.000 -0.097 0.000 1.092 419 I HN 0.196 nan 8.210 nan 0.000 0.452 420 Q N 0.370 119.934 119.800 -0.392 0.000 2.360 420 Q HA -0.080 4.066 4.340 -0.324 0.000 0.202 420 Q C 1.620 177.130 176.000 -0.816 0.000 0.915 420 Q CA 0.371 55.951 55.803 -0.372 0.000 0.943 420 Q CB -0.163 28.539 28.738 -0.060 0.000 1.064 420 Q HN 0.797 nan 8.270 nan 0.000 0.511 421 W N 1.140 121.698 121.300 -1.236 0.000 2.313 421 W HA -0.205 4.260 4.660 -0.325 0.000 0.293 421 W C 1.251 177.363 176.519 -0.679 0.000 1.216 421 W CA 1.567 57.968 57.345 -1.573 0.000 1.223 421 W CB -1.120 27.635 29.460 -1.175 0.000 1.138 421 W HN 0.167 nan 8.180 nan 0.000 0.535 422 S N 0.629 115.436 115.700 -1.489 0.000 2.558 422 S HA 0.092 4.368 4.470 -0.324 0.000 0.217 422 S C 0.618 174.905 174.600 -0.521 0.000 0.975 422 S CA -0.124 57.306 58.200 -1.284 0.000 0.912 422 S CB -0.386 61.818 63.200 -1.660 0.000 0.776 422 S HN 0.248 nan 8.310 nan 0.000 0.526 423 K N 1.479 121.684 120.400 -0.325 0.000 2.356 423 K HA 0.512 4.637 4.320 -0.324 0.000 0.243 423 K C -1.460 175.208 176.600 0.114 0.000 1.072 423 K CA -0.421 55.816 56.287 -0.085 0.000 1.014 423 K CB 0.951 33.426 32.500 -0.042 0.000 1.523 423 K HN 0.230 nan 8.250 nan 0.000 0.455 424 L N 1.898 123.176 121.223 0.092 0.000 2.438 424 L HA 0.272 4.417 4.340 -0.324 0.000 0.270 424 L C -1.318 175.543 176.870 -0.014 0.000 0.972 424 L CA -0.513 54.418 54.840 0.153 0.000 0.831 424 L CB 2.036 44.267 42.059 0.286 0.000 1.273 424 L HN 0.347 nan 8.230 nan 0.000 0.405 425 Q N 3.318 123.063 119.800 -0.092 0.000 2.296 425 Q HA 0.595 4.741 4.340 -0.324 0.000 0.257 425 Q C -1.658 174.022 176.000 -0.534 0.000 0.942 425 Q CA -0.244 55.346 55.803 -0.354 0.000 0.939 425 Q CB 1.441 29.919 28.738 -0.434 0.000 1.198 425 Q HN 0.536 nan 8.270 nan 0.000 0.429 426 V N 5.888 125.481 119.914 -0.535 0.000 2.370 426 V HA 0.460 4.385 4.120 -0.324 0.000 0.283 426 V C -0.776 174.955 176.094 -0.605 0.000 1.023 426 V CA -0.537 61.503 62.300 -0.434 0.000 0.857 426 V CB 0.591 32.274 31.823 -0.234 0.000 0.985 426 V HN 0.656 nan 8.190 nan 0.000 0.443 427 F N 2.539 122.357 119.950 -0.221 0.000 2.388 427 F HA 0.394 4.732 4.527 -0.316 0.000 0.358 427 F C 0.348 175.978 175.800 -0.283 0.000 1.122 427 F CA -1.057 56.811 58.000 -0.220 0.000 1.056 427 F CB 1.293 40.176 39.000 -0.195 0.000 1.155 427 F HN 0.428 nan 8.300 nan 0.000 0.461 428 D N 3.216 123.573 120.400 -0.071 0.000 2.393 428 D HA 0.361 4.807 4.640 -0.324 0.000 0.232 428 D C 0.169 176.284 176.300 -0.308 0.000 1.192 428 D CA 0.067 53.949 54.000 -0.196 0.000 0.882 428 D CB 1.126 41.855 40.800 -0.118 0.000 1.038 428 D HN 0.605 nan 8.370 nan 0.000 0.499 429 A N 4.566 127.013 122.820 -0.621 0.000 2.610 429 A HA 0.158 4.284 4.320 -0.324 0.000 0.286 429 A C 1.626 178.880 177.584 -0.549 0.000 1.306 429 A CA -0.386 51.029 52.037 -1.037 0.000 0.942 429 A CB -0.051 17.789 19.000 -1.933 0.000 1.112 429 A HN 0.545 nan 8.150 nan 0.000 0.527 430 R N 0.490 120.806 120.500 -0.307 0.000 2.280 430 R HA -0.085 4.061 4.340 -0.324 0.000 0.207 430 R C 0.715 176.959 176.300 -0.093 0.000 1.043 430 R CA 1.215 57.209 56.100 -0.176 0.000 1.006 430 R CB -0.002 30.245 30.300 -0.088 0.000 0.885 430 R HN 0.663 nan 8.270 nan 0.000 0.467 431 D N -0.549 119.827 120.400 -0.040 0.000 2.349 431 D HA -0.065 4.381 4.640 -0.324 0.000 0.224 431 D C 0.334 176.713 176.300 0.132 0.000 1.029 431 D CA -0.198 53.838 54.000 0.059 0.000 0.879 431 D CB -0.501 40.358 40.800 0.098 0.000 0.906 431 D HN 0.001 nan 8.370 nan 0.000 0.528 432 C N 1.353 120.725 119.300 0.120 0.000 2.662 432 C HA 0.410 4.676 4.460 -0.324 0.000 0.420 432 C C 1.863 177.050 174.990 0.330 0.000 1.314 432 C CA 0.785 59.976 59.018 0.287 0.000 1.963 432 C CB -0.091 27.875 27.740 0.378 0.000 2.686 432 C HN 0.574 nan 8.230 nan 0.000 0.609 433 T N 0.491 115.269 114.554 0.374 0.000 2.969 433 T HA 0.263 4.418 4.350 -0.324 0.000 0.258 433 T C 0.361 175.244 174.700 0.305 0.000 0.962 433 T CA 0.608 62.940 62.100 0.386 0.000 0.903 433 T CB -0.102 68.913 68.868 0.245 0.000 1.177 433 T HN 0.868 nan 8.240 nan 0.000 0.511 434 T N -1.885 112.837 114.554 0.280 0.000 2.864 434 T HA 0.826 4.982 4.350 -0.324 0.000 0.289 434 T C 1.393 176.210 174.700 0.196 0.000 1.082 434 T CA -0.239 61.975 62.100 0.191 0.000 1.009 434 T CB 1.373 70.359 68.868 0.197 0.000 1.234 434 T HN 0.064 nan 8.240 nan 0.000 0.526 435 A N -0.046 122.874 122.820 0.167 0.000 1.897 435 A HA 0.024 4.149 4.320 -0.324 0.000 0.215 435 A C 2.006 179.636 177.584 0.078 0.000 1.181 435 A CA 1.725 53.848 52.037 0.144 0.000 0.620 435 A CB -1.546 17.581 19.000 0.212 0.000 0.821 435 A HN 0.999 nan 8.150 nan 0.000 0.443 436 H N -0.357 118.811 119.070 0.163 0.000 2.265 436 H HA -0.103 5.392 4.556 1.564 0.000 0.295 436 H C 2.403 177.754 175.328 0.039 0.000 1.084 436 H CA 2.004 58.081 56.048 0.047 0.000 1.261 436 H CB -0.636 29.221 29.762 0.159 0.000 1.360 436 H HN 0.475 nan 8.280 nan 0.000 0.487 437 G N 0.386 109.331 108.800 0.242 0.000 2.599 437 G HA2 -0.379 3.387 3.960 -0.324 0.000 0.219 437 G HA3 -0.379 3.387 3.960 -0.324 0.000 0.219 437 G C 1.679 176.759 174.900 0.301 0.000 1.193 437 G CA 1.644 46.892 45.100 0.246 0.000 0.778 437 G HN 0.319 nan 8.290 nan 0.000 0.589 438 M N -0.583 119.157 119.600 0.233 0.000 2.106 438 M HA -0.033 4.253 4.480 -0.324 0.000 0.259 438 M C 2.338 178.695 176.300 0.095 0.000 1.068 438 M CA 1.617 56.989 55.300 0.120 0.000 1.100 438 M CB -0.416 32.039 32.600 -0.242 0.000 1.351 438 M HN 0.342 nan 8.290 nan 0.000 0.404 439 F N 1.030 120.807 119.950 -0.288 0.000 2.146 439 F HA -0.238 4.186 4.527 -0.171 0.000 0.298 439 F C 2.090 177.776 175.800 -0.191 0.000 1.096 439 F CA 1.846 59.581 58.000 -0.443 0.000 1.275 439 F CB -0.267 38.035 39.000 -1.163 0.000 1.008 439 F HN 0.146 nan 8.300 nan 0.000 0.480 440 N N -0.349 118.203 118.700 -0.246 0.000 2.069 440 N HA -0.260 4.286 4.740 -0.324 0.000 0.191 440 N C 1.793 177.142 175.510 -0.268 0.000 1.031 440 N CA 2.046 54.907 53.050 -0.315 0.000 0.852 440 N CB -0.709 37.667 38.487 -0.184 0.000 1.018 440 N HN 0.483 nan 8.380 nan 0.000 0.423 441 Y N 0.107 120.361 120.300 -0.076 0.000 2.224 441 Y HA -0.055 4.297 4.550 -0.331 0.000 0.289 441 Y C 2.098 177.961 175.900 -0.061 0.000 1.146 441 Y CA 0.941 59.016 58.100 -0.043 0.000 1.182 441 Y CB -0.065 38.472 38.460 0.127 0.000 0.983 441 Y HN 0.110 nan 8.280 nan 0.000 0.524 442 I N -1.437 119.200 120.570 0.110 0.000 2.202 442 I HA -0.338 3.638 4.170 -0.324 0.000 0.242 442 I C 2.266 178.306 176.117 -0.129 0.000 1.091 442 I CA 0.923 62.229 61.300 0.009 0.000 1.368 442 I CB -0.466 37.533 38.000 -0.003 0.000 1.058 442 I HN 0.271 nan 8.210 nan 0.000 0.410 443 C N 0.689 119.784 119.300 -0.342 0.000 2.413 443 C HA -0.138 4.128 4.460 -0.324 0.000 0.277 443 C C 2.591 177.479 174.990 -0.170 0.000 1.265 443 C CA 0.830 59.659 59.018 -0.316 0.000 1.752 443 C CB -1.460 25.980 27.740 -0.498 0.000 1.998 443 C HN 0.547 nan 8.230 nan 0.000 0.489 444 N N -0.190 118.395 118.700 -0.192 0.000 2.188 444 N HA -0.109 4.437 4.740 -0.324 0.000 0.184 444 N C 1.443 176.862 175.510 -0.151 0.000 1.018 444 N CA 1.226 54.159 53.050 -0.195 0.000 0.858 444 N CB -0.787 37.517 38.487 -0.306 0.000 0.989 444 N HN 0.748 nan 8.380 nan 0.000 0.426 445 H N 0.321 119.246 119.070 -0.240 0.000 2.290 445 H HA -0.050 4.312 4.556 -0.324 0.000 0.298 445 H C 1.848 177.208 175.328 0.053 0.000 1.087 445 H CA 1.726 57.720 56.048 -0.090 0.000 1.291 445 H CB 0.067 29.825 29.762 -0.007 0.000 1.369 445 H HN -0.104 nan 8.280 nan 0.000 0.492 446 V N 0.931 120.981 119.914 0.227 0.000 2.332 446 V HA -0.280 3.646 4.120 -0.324 0.000 0.248 446 V C 2.504 178.679 176.094 0.134 0.000 1.055 446 V CA 2.322 64.711 62.300 0.149 0.000 1.038 446 V CB -0.537 31.295 31.823 0.015 0.000 0.651 446 V HN 0.435 nan 8.190 nan 0.000 0.450 447 K N -0.947 119.503 120.400 0.083 0.000 2.025 447 K HA -0.228 3.898 4.320 -0.324 0.000 0.207 447 K C 2.289 178.943 176.600 0.090 0.000 1.049 447 K CA 1.840 58.162 56.287 0.059 0.000 0.933 447 K CB -0.409 32.102 32.500 0.018 0.000 0.714 447 K HN 0.487 nan 8.250 nan 0.000 0.438 448 Y N 0.834 121.146 120.300 0.021 0.000 2.114 448 Y HA -0.275 4.080 4.550 -0.326 0.000 0.282 448 Y C 1.957 177.921 175.900 0.106 0.000 1.165 448 Y CA 2.051 60.191 58.100 0.067 0.000 1.148 448 Y CB -0.407 38.116 38.460 0.105 0.000 0.972 448 Y HN 0.190 nan 8.280 nan 0.000 0.504 449 A N -1.075 121.887 122.820 0.237 0.000 1.929 449 A HA -0.099 4.027 4.320 -0.324 0.000 0.216 449 A C 2.200 179.836 177.584 0.087 0.000 1.176 449 A CA 1.895 54.043 52.037 0.184 0.000 0.628 449 A CB -1.186 18.017 19.000 0.340 0.000 0.816 449 A HN 0.504 nan 8.150 nan 0.000 0.444 450 T N -0.077 114.530 114.554 0.088 0.000 2.701 450 T HA -0.121 4.035 4.350 -0.324 0.000 0.263 450 T C 1.094 175.799 174.700 0.008 0.000 1.040 450 T CA 1.430 63.571 62.100 0.067 0.000 1.147 450 T CB -0.394 68.514 68.868 0.067 0.000 0.865 450 T HN 0.630 nan 8.240 nan 0.000 0.426 451 N N 1.034 119.710 118.700 -0.041 0.000 2.727 451 N HA -0.220 4.326 4.740 -0.324 0.000 0.249 451 N C -0.286 175.195 175.510 -0.049 0.000 1.048 451 N CA 0.761 53.761 53.050 -0.083 0.000 0.714 451 N CB -1.533 36.865 38.487 -0.149 0.000 0.959 451 N HN 0.598 nan 8.380 nan 0.000 0.544 452 K N -2.604 117.780 120.400 -0.027 0.000 3.020 452 K HA -0.239 3.887 4.320 -0.324 0.000 0.266 452 K C 1.041 177.624 176.600 -0.028 0.000 1.067 452 K CA 1.076 57.349 56.287 -0.024 0.000 0.780 452 K CB -1.767 30.716 32.500 -0.028 0.000 1.220 452 K HN 0.957 nan 8.250 nan 0.000 0.483 453 G N 0.651 109.440 108.800 -0.018 0.000 2.253 453 G HA2 -0.298 3.467 3.960 -0.324 0.000 0.209 453 G HA3 -0.298 3.467 3.960 -0.324 0.000 0.209 453 G C -0.137 174.746 174.900 -0.027 0.000 0.997 453 G CA 0.084 45.173 45.100 -0.017 0.000 0.640 453 G HN 0.453 nan 8.290 nan 0.000 0.496 454 N N 1.612 120.285 118.700 -0.046 0.000 3.188 454 N HA 0.392 4.938 4.740 -0.324 0.000 0.279 454 N C 0.606 176.081 175.510 -0.058 0.000 1.213 454 N CA -0.458 52.547 53.050 -0.075 0.000 1.138 454 N CB -0.217 38.223 38.487 -0.077 0.000 1.417 454 N HN 0.348 nan 8.380 nan 0.000 0.526 455 L N 1.986 123.199 121.223 -0.018 0.000 2.514 455 L HA 0.106 4.251 4.340 -0.324 0.000 0.280 455 L C 0.586 177.561 176.870 0.176 0.000 1.223 455 L CA 0.470 55.373 54.840 0.104 0.000 0.864 455 L CB 0.257 42.465 42.059 0.248 0.000 1.118 455 L HN 0.345 nan 8.230 nan 0.000 0.494 456 R N 1.581 122.189 120.500 0.181 0.000 2.561 456 R HA 0.345 4.491 4.340 -0.324 0.000 0.297 456 R C -0.678 175.787 176.300 0.274 0.000 0.969 456 R CA -0.662 55.572 56.100 0.223 0.000 0.879 456 R CB 2.040 32.350 30.300 0.016 0.000 1.178 456 R HN 0.554 nan 8.270 nan 0.000 0.445 457 S N 1.410 117.275 115.700 0.275 0.000 2.560 457 S HA 0.412 4.688 4.470 -0.324 0.000 0.284 457 S C -0.236 174.434 174.600 0.116 0.000 1.327 457 S CA -0.113 58.158 58.200 0.117 0.000 1.055 457 S CB 1.064 64.287 63.200 0.039 0.000 0.868 457 S HN 0.691 nan 8.310 nan 0.000 0.506 458 A N 2.559 125.407 122.820 0.045 0.000 2.606 458 A HA 0.810 4.936 4.320 -0.324 0.000 0.293 458 A C -1.259 176.337 177.584 0.019 0.000 1.082 458 A CA -0.653 51.343 52.037 -0.070 0.000 0.685 458 A CB 1.151 20.031 19.000 -0.200 0.000 1.284 458 A HN 0.787 nan 8.150 nan 0.000 0.408 459 I N 0.438 121.004 120.570 -0.006 0.000 2.686 459 I HA 0.666 4.642 4.170 -0.324 0.000 0.295 459 I C -0.987 175.218 176.117 0.146 0.000 1.114 459 I CA -0.103 61.310 61.300 0.189 0.000 1.038 459 I CB 2.434 40.507 38.000 0.121 0.000 1.238 459 I HN 0.595 nan 8.210 nan 0.000 0.420 460 T N 7.830 122.531 114.554 0.245 0.000 2.786 460 T HA 0.562 4.718 4.350 -0.324 0.000 0.283 460 T C -0.367 174.175 174.700 -0.264 0.000 0.992 460 T CA -0.212 61.894 62.100 0.010 0.000 0.954 460 T CB 0.860 69.762 68.868 0.056 0.000 0.934 460 T HN 0.298 nan 8.240 nan 0.000 0.440 461 I N 4.205 124.504 120.570 -0.452 0.000 2.359 461 I HA 0.376 4.352 4.170 -0.324 0.000 0.284 461 I C -0.338 175.404 176.117 -0.626 0.000 1.018 461 I CA -0.683 60.349 61.300 -0.447 0.000 1.173 461 I CB 0.539 38.246 38.000 -0.488 0.000 1.326 461 I HN 0.476 nan 8.210 nan 0.000 0.462 462 F N 6.878 126.737 119.950 -0.152 0.000 2.399 462 F HA 0.346 4.684 4.527 -0.315 0.000 0.313 462 F C -1.757 173.895 175.800 -0.246 0.000 1.202 462 F CA -1.996 55.838 58.000 -0.276 0.000 1.192 462 F CB -0.366 38.508 39.000 -0.210 0.000 1.256 462 F HN 0.232 nan 8.300 nan 0.000 0.558 463 P HA 0.003 nan 4.420 nan 0.000 0.268 463 P C -1.010 176.255 177.300 -0.058 0.000 1.208 463 P CA -0.296 62.645 63.100 -0.265 0.000 0.777 463 P CB 0.280 31.669 31.700 -0.519 0.000 0.875 464 Q N 2.038 121.785 119.800 -0.088 0.000 2.382 464 Q HA 0.209 4.355 4.340 -0.324 0.000 0.229 464 Q C 0.122 176.039 176.000 -0.139 0.000 1.006 464 Q CA -0.732 54.856 55.803 -0.358 0.000 0.916 464 Q CB 0.746 28.991 28.738 -0.822 0.000 1.235 464 Q HN 0.297 nan 8.270 nan 0.000 0.512 465 R N 0.370 120.780 120.500 -0.150 0.000 2.640 465 R HA -0.029 4.117 4.340 -0.324 0.000 0.270 465 R C 0.236 176.493 176.300 -0.072 0.000 1.024 465 R CA 1.242 57.314 56.100 -0.047 0.000 1.085 465 R CB 0.485 30.747 30.300 -0.063 0.000 0.963 465 R HN 0.978 nan 8.270 nan 0.000 0.426 466 T N -0.766 113.773 114.554 -0.025 0.000 3.518 466 T HA 0.037 4.192 4.350 -0.324 0.000 0.211 466 T C 0.735 175.395 174.700 -0.067 0.000 0.940 466 T CA 0.266 62.329 62.100 -0.063 0.000 1.307 466 T CB -0.191 68.624 68.868 -0.089 0.000 1.392 466 T HN 0.727 nan 8.240 nan 0.000 0.382 467 D N 0.529 120.880 120.400 -0.082 0.000 2.395 467 D HA 0.370 4.815 4.640 -0.324 0.000 0.213 467 D C 1.557 177.859 176.300 0.004 0.000 1.110 467 D CA 0.414 54.382 54.000 -0.053 0.000 0.835 467 D CB -0.237 40.508 40.800 -0.093 0.000 0.965 467 D HN 0.890 nan 8.370 nan 0.000 0.505 468 G N 0.792 109.609 108.800 0.029 0.000 2.184 468 G HA2 -0.389 3.377 3.960 -0.324 0.000 0.264 468 G HA3 -0.389 3.377 3.960 -0.324 0.000 0.264 468 G C 0.989 175.940 174.900 0.085 0.000 0.975 468 G CA 0.526 45.655 45.100 0.048 0.000 0.642 468 G HN 0.454 nan 8.290 nan 0.000 0.536 469 K N -0.608 119.887 120.400 0.158 0.000 2.358 469 K HA 0.262 4.388 4.320 -0.324 0.000 0.200 469 K C 0.581 177.350 176.600 0.281 0.000 1.030 469 K CA 0.139 56.551 56.287 0.209 0.000 1.097 469 K CB 0.348 32.975 32.500 0.211 0.000 0.862 469 K HN 0.456 nan 8.250 nan 0.000 0.534 470 H N 0.083 119.165 119.070 0.020 0.000 2.549 470 H HA 0.204 4.567 4.556 -0.322 0.000 0.253 470 H C -1.049 174.298 175.328 0.032 0.000 1.170 470 H CA -1.033 55.021 56.048 0.011 0.000 0.943 470 H CB -0.030 29.759 29.762 0.045 0.000 1.849 470 H HN -0.017 nan 8.280 nan 0.000 0.603 471 D N 0.302 120.780 120.400 0.131 0.000 2.414 471 D HA 0.042 4.488 4.640 -0.324 0.000 0.242 471 D C -0.082 176.272 176.300 0.090 0.000 1.129 471 D CA 0.376 54.468 54.000 0.153 0.000 0.885 471 D CB 0.489 41.355 40.800 0.110 0.000 1.198 471 D HN 0.077 nan 8.370 nan 0.000 0.437 472 F N 2.468 122.466 119.950 0.080 0.000 2.408 472 F HA 0.451 4.780 4.527 -0.330 0.000 0.344 472 F C 0.892 176.729 175.800 0.062 0.000 1.112 472 F CA -0.354 57.679 58.000 0.055 0.000 1.096 472 F CB 0.919 39.963 39.000 0.074 0.000 1.129 472 F HN -0.102 nan 8.300 nan 0.000 0.486 473 R N 1.993 122.604 120.500 0.186 0.000 2.626 473 R HA 0.516 4.662 4.340 -0.324 0.000 0.274 473 R C -1.858 174.571 176.300 0.214 0.000 1.031 473 R CA -0.935 55.280 56.100 0.192 0.000 0.898 473 R CB 1.947 32.356 30.300 0.181 0.000 1.222 473 R HN 0.354 nan 8.270 nan 0.000 0.455 474 V N 2.445 122.469 119.914 0.185 0.000 2.370 474 V HA 0.161 4.087 4.120 -0.324 0.000 0.279 474 V C 0.278 176.551 176.094 0.300 0.000 1.029 474 V CA -0.394 62.019 62.300 0.188 0.000 0.870 474 V CB 1.188 33.059 31.823 0.079 0.000 0.984 474 V HN 0.742 nan 8.190 nan 0.000 0.451 475 W N 2.275 123.625 121.300 0.083 0.000 2.476 475 W HA 0.036 4.517 4.660 -0.297 0.000 0.281 475 W C 1.098 177.636 176.519 0.032 0.000 1.230 475 W CA -0.332 57.143 57.345 0.218 0.000 1.287 475 W CB -0.624 29.103 29.460 0.445 0.000 1.108 475 W HN 0.549 nan 8.180 nan 0.000 0.567 476 N N 0.236 118.906 118.700 -0.050 0.000 2.395 476 N HA -0.032 4.514 4.740 -0.324 0.000 0.246 476 N C 1.265 176.577 175.510 -0.329 0.000 1.246 476 N CA 1.028 53.680 53.050 -0.664 0.000 0.879 476 N CB 0.445 38.679 38.487 -0.421 0.000 1.098 476 N HN -0.092 nan 8.380 nan 0.000 0.444 477 S N 0.486 115.974 115.700 -0.354 0.000 2.414 477 S HA -0.042 4.234 4.470 -0.324 0.000 0.227 477 S C 0.302 174.795 174.600 -0.177 0.000 1.022 477 S CA 0.617 58.713 58.200 -0.174 0.000 0.958 477 S CB 0.011 63.157 63.200 -0.091 0.000 0.797 477 S HN 0.646 nan 8.310 nan 0.000 0.493 478 Q N -0.449 119.220 119.800 -0.218 0.000 2.423 478 Q HA 0.517 4.662 4.340 -0.324 0.000 0.278 478 Q C 0.306 176.151 176.000 -0.258 0.000 1.097 478 Q CA -0.522 55.147 55.803 -0.223 0.000 0.809 478 Q CB 2.020 30.665 28.738 -0.154 0.000 1.391 478 Q HN 0.097 nan 8.270 nan 0.000 0.428 479 L N 0.686 121.758 121.223 -0.252 0.000 2.079 479 L HA -0.065 4.081 4.340 -0.324 0.000 0.210 479 L C 0.575 177.289 176.870 -0.261 0.000 1.081 479 L CA 1.418 56.125 54.840 -0.221 0.000 0.752 479 L CB -0.091 41.834 42.059 -0.223 0.000 0.896 479 L HN 0.510 nan 8.230 nan 0.000 0.433 480 I N -0.305 120.030 120.570 -0.392 0.000 2.410 480 I HA 0.348 4.324 4.170 -0.324 0.000 0.286 480 I C -0.194 175.322 176.117 -1.002 0.000 1.009 480 I CA -0.282 60.639 61.300 -0.632 0.000 1.111 480 I CB 1.580 39.167 38.000 -0.689 0.000 1.262 480 I HN 0.072 nan 8.210 nan 0.000 0.443 481 R N 4.238 124.278 120.500 -0.765 0.000 2.710 481 R HA 0.496 4.642 4.340 -0.324 0.000 0.270 481 R C -1.699 174.360 176.300 -0.402 0.000 1.021 481 R CA -0.940 54.778 56.100 -0.637 0.000 0.889 481 R CB 2.657 32.806 30.300 -0.252 0.000 1.243 481 R HN 0.399 nan 8.270 nan 0.000 0.464 482 Y N 0.294 120.576 120.300 -0.030 0.000 2.310 482 Y HA 0.460 4.816 4.550 -0.324 0.000 0.326 482 Y C 0.847 176.803 175.900 0.093 0.000 1.151 482 Y CA -0.807 57.352 58.100 0.099 0.000 1.195 482 Y CB 1.610 40.214 38.460 0.240 0.000 1.210 482 Y HN 0.614 nan 8.280 nan 0.000 0.483 483 A N 1.657 124.634 122.820 0.261 0.000 2.386 483 A HA 0.602 4.728 4.320 -0.324 0.000 0.246 483 A C 0.365 177.833 177.584 -0.192 0.000 1.089 483 A CA 0.281 52.315 52.037 -0.005 0.000 0.790 483 A CB -0.150 18.856 19.000 0.009 0.000 1.042 483 A HN 0.889 nan 8.150 nan 0.000 0.497 484 G N -0.416 108.122 108.800 -0.435 0.000 2.707 484 G HA2 0.574 4.339 3.960 -0.324 0.000 0.299 484 G HA3 0.574 4.339 3.960 -0.324 0.000 0.299 484 G C -1.448 173.185 174.900 -0.446 0.000 1.442 484 G CA -0.272 44.626 45.100 -0.336 0.000 1.009 484 G HN 0.536 nan 8.290 nan 0.000 0.515 485 Y N 0.999 121.318 120.300 0.032 0.000 2.361 485 Y HA 0.470 4.824 4.550 -0.326 0.000 0.337 485 Y C 0.517 176.418 175.900 0.001 0.000 0.965 485 Y CA -0.989 57.125 58.100 0.023 0.000 1.091 485 Y CB 2.482 40.955 38.460 0.022 0.000 1.182 485 Y HN 0.279 nan 8.280 nan 0.000 0.450 486 K N 3.321 123.801 120.400 0.134 0.000 2.297 486 K HA 0.249 4.375 4.320 -0.324 0.000 0.286 486 K C -0.521 176.119 176.600 0.067 0.000 1.053 486 K CA -0.288 56.044 56.287 0.074 0.000 0.940 486 K CB 0.726 33.252 32.500 0.044 0.000 1.019 486 K HN 0.670 nan 8.250 nan 0.000 0.475 487 Q N 2.812 122.639 119.800 0.046 0.000 2.226 487 Q HA 0.177 4.322 4.340 -0.324 0.000 0.256 487 Q C -1.710 174.297 176.000 0.012 0.000 0.962 487 Q CA -2.174 53.644 55.803 0.026 0.000 0.887 487 Q CB 1.372 30.122 28.738 0.021 0.000 1.282 487 Q HN 0.320 nan 8.270 nan 0.000 0.449 488 P HA -0.244 nan 4.420 nan 0.000 0.217 488 P C 0.566 177.865 177.300 -0.001 0.000 1.151 488 P CA 1.703 64.802 63.100 -0.002 0.000 0.849 488 P CB 0.165 31.859 31.700 -0.009 0.000 0.787 489 D N -1.766 118.633 120.400 -0.001 0.000 2.218 489 D HA -0.066 4.380 4.640 -0.324 0.000 0.204 489 D C 1.553 177.855 176.300 0.003 0.000 0.976 489 D CA 1.894 55.894 54.000 -0.001 0.000 0.853 489 D CB -0.474 40.325 40.800 -0.001 0.000 0.939 489 D HN 0.228 nan 8.370 nan 0.000 0.481 490 G N -0.697 108.107 108.800 0.006 0.000 2.541 490 G HA2 -0.231 3.535 3.960 -0.324 0.000 0.201 490 G HA3 -0.231 3.535 3.960 -0.324 0.000 0.201 490 G C 0.565 175.472 174.900 0.011 0.000 1.026 490 G CA 0.308 45.413 45.100 0.008 0.000 0.687 490 G HN 0.814 nan 8.290 nan 0.000 0.492 491 S N 0.049 115.755 115.700 0.011 0.000 2.632 491 S HA 0.695 4.971 4.470 -0.324 0.000 0.267 491 S C 0.055 174.665 174.600 0.015 0.000 1.193 491 S CA 0.826 59.033 58.200 0.011 0.000 1.003 491 S CB 1.565 64.771 63.200 0.010 0.000 1.073 491 S HN 0.656 nan 8.310 nan 0.000 0.553 492 T N 1.279 115.839 114.554 0.009 0.000 2.807 492 T HA 0.542 4.698 4.350 -0.324 0.000 0.279 492 T C -0.933 173.773 174.700 0.011 0.000 0.993 492 T CA -0.479 61.628 62.100 0.011 0.000 0.970 492 T CB 1.077 69.935 68.868 -0.017 0.000 0.950 492 T HN 0.580 nan 8.240 nan 0.000 0.441 493 L N 3.665 124.927 121.223 0.065 0.000 2.289 493 L HA 0.744 4.890 4.340 -0.324 0.000 0.285 493 L C 0.695 177.620 176.870 0.092 0.000 1.049 493 L CA 1.105 55.996 54.840 0.085 0.000 0.804 493 L CB 0.051 42.183 42.059 0.123 0.000 1.195 493 L HN 0.952 nan 8.230 nan 0.000 0.428 494 G N 3.964 112.753 108.800 -0.018 0.000 2.488 494 G HA2 -0.237 3.529 3.960 -0.324 0.000 0.237 494 G HA3 -0.237 3.529 3.960 -0.324 0.000 0.237 494 G C -0.714 173.879 174.900 -0.512 0.000 1.209 494 G CA 0.053 45.100 45.100 -0.089 0.000 0.929 494 G HN 0.846 nan 8.290 nan 0.000 0.578 495 D N 1.799 122.026 120.400 -0.288 0.000 2.396 495 D HA 0.545 4.991 4.640 -0.324 0.000 0.225 495 D C -0.957 175.256 176.300 -0.145 0.000 1.121 495 D CA -1.950 51.861 54.000 -0.315 0.000 0.853 495 D CB 1.322 42.246 40.800 0.206 0.000 1.043 495 D HN -0.010 nan 8.370 nan 0.000 0.500 496 P HA -0.096 nan 4.420 nan 0.000 0.219 496 P C 0.965 178.263 177.300 -0.003 0.000 1.146 496 P CA 0.839 63.898 63.100 -0.068 0.000 0.808 496 P CB 0.222 31.885 31.700 -0.061 0.000 0.779 497 A N -0.477 122.363 122.820 0.034 0.000 2.125 497 A HA -0.145 3.980 4.320 -0.324 0.000 0.219 497 A C 1.664 179.300 177.584 0.087 0.000 1.156 497 A CA 1.428 53.512 52.037 0.078 0.000 0.671 497 A CB -0.879 18.193 19.000 0.119 0.000 0.794 497 A HN 0.167 nan 8.150 nan 0.000 0.459 498 N N -0.713 118.030 118.700 0.071 0.000 2.234 498 N HA 0.140 4.686 4.740 -0.324 0.000 0.227 498 N C 1.092 176.630 175.510 0.046 0.000 1.151 498 N CA 0.182 53.287 53.050 0.091 0.000 0.865 498 N CB 0.689 39.239 38.487 0.105 0.000 1.066 498 N HN 0.189 nan 8.380 nan 0.000 0.515 499 V N 1.127 121.045 119.914 0.006 0.000 2.287 499 V HA -0.264 3.661 4.120 -0.324 0.000 0.248 499 V C 2.587 178.655 176.094 -0.042 0.000 1.053 499 V CA 1.885 64.165 62.300 -0.034 0.000 1.027 499 V CB -0.326 31.487 31.823 -0.016 0.000 0.646 499 V HN 0.368 nan 8.190 nan 0.000 0.447 500 Q N -1.057 118.726 119.800 -0.028 0.000 2.119 500 Q HA -0.220 3.926 4.340 -0.324 0.000 0.201 500 Q C 2.127 177.992 176.000 -0.225 0.000 0.972 500 Q CA 1.956 57.692 55.803 -0.113 0.000 0.847 500 Q CB -0.199 28.487 28.738 -0.087 0.000 0.903 500 Q HN 0.627 nan 8.270 nan 0.000 0.433 501 F N 0.843 120.624 119.950 -0.282 0.000 2.146 501 F HA -0.144 4.184 4.527 -0.332 0.000 0.298 501 F C 2.033 177.715 175.800 -0.197 0.000 1.096 501 F CA 1.911 59.730 58.000 -0.302 0.000 1.275 501 F CB -0.563 38.355 39.000 -0.136 0.000 1.008 501 F HN 0.007 nan 8.300 nan 0.000 0.480 502 T N 0.085 114.539 114.554 -0.167 0.000 2.720 502 T HA -0.246 3.910 4.350 -0.324 0.000 0.268 502 T C 1.749 176.350 174.700 -0.166 0.000 1.037 502 T CA 1.916 63.894 62.100 -0.203 0.000 1.144 502 T CB -0.414 68.351 68.868 -0.171 0.000 0.864 502 T HN 0.381 nan 8.240 nan 0.000 0.444 503 E N 0.456 120.567 120.200 -0.147 0.000 2.058 503 E HA -0.092 4.064 4.350 -0.324 0.000 0.194 503 E C 2.197 178.705 176.600 -0.153 0.000 0.997 503 E CA 1.041 57.378 56.400 -0.104 0.000 0.801 503 E CB -0.312 29.328 29.700 -0.100 0.000 0.746 503 E HN 0.484 nan 8.360 nan 0.000 0.450 504 I N 0.657 121.070 120.570 -0.262 0.000 2.194 504 I HA -0.378 3.598 4.170 -0.324 0.000 0.246 504 I C 2.454 178.417 176.117 -0.256 0.000 1.093 504 I CA 0.804 61.955 61.300 -0.248 0.000 1.355 504 I CB -0.436 37.399 38.000 -0.276 0.000 1.046 504 I HN 0.306 nan 8.210 nan 0.000 0.413 505 C N 0.912 119.974 119.300 -0.396 0.000 2.413 505 C HA -0.168 4.098 4.460 -0.324 0.000 0.276 505 C C 2.739 177.723 174.990 -0.010 0.000 1.236 505 C CA 0.643 59.487 59.018 -0.290 0.000 1.735 505 C CB -0.926 26.543 27.740 -0.453 0.000 2.031 505 C HN 0.442 nan 8.230 nan 0.000 0.474 506 I N 0.885 121.490 120.570 0.058 0.000 2.179 506 I HA -0.285 3.691 4.170 -0.324 0.000 0.242 506 I C 2.769 178.885 176.117 -0.002 0.000 1.088 506 I CA 2.025 63.380 61.300 0.092 0.000 1.357 506 I CB -0.817 37.236 38.000 0.088 0.000 1.051 506 I HN 0.480 nan 8.210 nan 0.000 0.409 507 Q N 0.745 120.511 119.800 -0.056 0.000 2.170 507 Q HA -0.240 3.906 4.340 -0.324 0.000 0.203 507 Q C 2.098 178.031 176.000 -0.111 0.000 0.976 507 Q CA 1.427 57.173 55.803 -0.095 0.000 0.858 507 Q CB 0.025 28.687 28.738 -0.127 0.000 0.907 507 Q HN 0.424 nan 8.270 nan 0.000 0.433 508 Q N -1.164 118.573 119.800 -0.105 0.000 2.432 508 Q HA 0.117 4.263 4.340 -0.324 0.000 0.205 508 Q C 0.913 176.868 176.000 -0.075 0.000 0.945 508 Q CA 1.051 56.790 55.803 -0.107 0.000 0.924 508 Q CB 1.264 29.925 28.738 -0.128 0.000 1.016 508 Q HN 0.642 nan 8.270 nan 0.000 0.503 509 G N -0.690 108.093 108.800 -0.029 0.000 2.273 509 G HA2 -0.185 3.581 3.960 -0.324 0.000 0.162 509 G HA3 -0.185 3.581 3.960 -0.324 0.000 0.162 509 G C -0.523 174.414 174.900 0.061 0.000 1.006 509 G CA -0.422 44.673 45.100 -0.008 0.000 0.704 509 G HN 0.227 nan 8.290 nan 0.000 0.487 510 W N 4.472 125.706 121.300 -0.111 0.000 2.435 510 W HA 0.402 4.863 4.660 -0.331 0.000 0.337 510 W C 0.753 177.243 176.519 -0.048 0.000 1.300 510 W CA -0.095 57.201 57.345 -0.082 0.000 1.298 510 W CB 0.440 29.851 29.460 -0.082 0.000 1.217 510 W HN 0.188 nan 8.180 nan 0.000 0.565 511 K N 6.483 126.671 120.400 -0.354 0.000 2.262 511 K HA 0.476 4.602 4.320 -0.324 0.000 0.288 511 K C 0.155 176.137 176.600 -1.029 0.000 1.090 511 K CA -0.324 55.678 56.287 -0.474 0.000 0.918 511 K CB 0.023 32.341 32.500 -0.303 0.000 1.139 511 K HN 0.437 nan 8.250 nan 0.000 0.462 512 A N 4.519 126.800 122.820 -0.899 0.000 2.363 512 A HA 0.274 4.400 4.320 -0.324 0.000 0.270 512 A C -1.484 175.736 177.584 -0.606 0.000 1.121 512 A CA -1.320 50.057 52.037 -1.100 0.000 0.800 512 A CB 0.244 19.015 19.000 -0.382 0.000 1.052 512 A HN 0.490 nan 8.150 nan 0.000 0.493 513 P HA -0.020 nan 4.420 nan 0.000 0.223 513 P C -0.077 177.059 177.300 -0.273 0.000 1.151 513 P CA 0.239 63.187 63.100 -0.253 0.000 0.787 513 P CB 0.064 31.703 31.700 -0.101 0.000 0.788 514 R N -1.159 119.080 120.500 -0.435 0.000 3.267 514 R HA -0.104 4.042 4.340 -0.324 0.000 0.254 514 R C 0.592 176.663 176.300 -0.381 0.000 0.993 514 R CA 0.326 55.916 56.100 -0.850 0.000 0.670 514 R CB -2.363 27.517 30.300 -0.699 0.000 1.125 514 R HN 0.349 nan 8.270 nan 0.000 0.434 515 G N -0.742 108.017 108.800 -0.069 0.000 2.820 515 G HA2 0.403 4.169 3.960 -0.324 0.000 0.291 515 G HA3 0.403 4.169 3.960 -0.324 0.000 0.291 515 G C 0.294 175.295 174.900 0.168 0.000 1.323 515 G CA -0.629 44.505 45.100 0.056 0.000 1.055 515 G HN 0.211 nan 8.290 nan 0.000 0.520 516 R N -1.464 119.084 120.500 0.080 0.000 2.148 516 R HA 0.129 4.275 4.340 -0.324 0.000 0.223 516 R C 0.010 176.060 176.300 -0.417 0.000 1.088 516 R CA 0.908 56.940 56.100 -0.113 0.000 0.985 516 R CB -0.112 30.088 30.300 -0.168 0.000 0.880 516 R HN 0.370 nan 8.270 nan 0.000 0.451 517 F N 0.751 120.735 119.950 0.057 0.000 2.576 517 F HA 0.250 4.581 4.527 -0.326 0.000 0.365 517 F C -1.137 174.706 175.800 0.072 0.000 1.506 517 F CA -1.100 56.745 58.000 -0.258 0.000 1.113 517 F CB 0.913 39.568 39.000 -0.575 0.000 1.293 517 F HN -0.216 nan 8.300 nan 0.000 0.540 518 D N 1.577 122.224 120.400 0.412 0.000 2.339 518 D HA 0.181 4.626 4.640 -0.324 0.000 0.241 518 D C 0.220 176.853 176.300 0.555 0.000 1.183 518 D CA 0.021 54.318 54.000 0.494 0.000 0.859 518 D CB 1.883 43.027 40.800 0.573 0.000 1.067 518 D HN -0.063 nan 8.370 nan 0.000 0.484 519 V N 3.808 124.008 119.914 0.476 0.000 2.509 519 V HA -0.074 3.852 4.120 -0.324 0.000 0.297 519 V C 1.073 177.269 176.094 0.170 0.000 1.014 519 V CA -0.070 62.383 62.300 0.255 0.000 1.127 519 V CB -0.121 31.795 31.823 0.155 0.000 0.925 519 V HN 0.384 nan 8.190 nan 0.000 0.480 520 L N 8.691 129.901 121.223 -0.021 0.000 2.483 520 L HA 0.248 4.394 4.340 -0.324 0.000 0.275 520 L C -1.595 175.101 176.870 -0.289 0.000 1.220 520 L CA -1.150 53.519 54.840 -0.286 0.000 0.833 520 L CB 0.463 42.448 42.059 -0.123 0.000 1.102 520 L HN 0.490 nan 8.230 nan 0.000 0.490 521 P HA 0.209 nan 4.420 nan 0.000 0.276 521 P C -1.011 176.219 177.300 -0.118 0.000 1.252 521 P CA -0.518 62.380 63.100 -0.337 0.000 0.802 521 P CB 0.873 32.188 31.700 -0.641 0.000 1.035 522 L N 1.231 122.466 121.223 0.021 0.000 2.350 522 L HA 0.373 4.519 4.340 -0.324 0.000 0.275 522 L C 0.616 177.553 176.870 0.110 0.000 1.099 522 L CA -0.479 54.437 54.840 0.126 0.000 0.808 522 L CB 0.365 42.549 42.059 0.209 0.000 1.149 522 L HN 0.244 nan 8.230 nan 0.000 0.442 523 L N 5.160 126.475 121.223 0.153 0.000 2.388 523 L HA 0.505 4.651 4.340 -0.324 0.000 0.267 523 L C -1.043 175.795 176.870 -0.053 0.000 0.995 523 L CA -0.327 54.508 54.840 -0.008 0.000 0.864 523 L CB 1.090 43.178 42.059 0.047 0.000 1.216 523 L HN 0.532 nan 8.230 nan 0.000 0.430 524 L N 4.103 125.277 121.223 -0.083 0.000 2.346 524 L HA 0.525 4.671 4.340 -0.324 0.000 0.276 524 L C -0.421 176.346 176.870 -0.171 0.000 1.006 524 L CA -0.467 54.347 54.840 -0.043 0.000 0.817 524 L CB 2.109 44.218 42.059 0.082 0.000 1.272 524 L HN 0.537 nan 8.230 nan 0.000 0.421 525 Q N 2.718 122.436 119.800 -0.137 0.000 2.339 525 Q HA 0.683 4.828 4.340 -0.324 0.000 0.268 525 Q C -1.443 174.413 176.000 -0.241 0.000 1.027 525 Q CA -0.566 55.123 55.803 -0.190 0.000 0.759 525 Q CB 2.098 30.795 28.738 -0.068 0.000 1.244 525 Q HN 0.783 nan 8.270 nan 0.000 0.464 526 A N 4.098 126.707 122.820 -0.351 0.000 2.317 526 A HA 0.383 4.509 4.320 -0.324 0.000 0.327 526 A C 0.228 177.316 177.584 -0.828 0.000 1.178 526 A CA -0.389 51.197 52.037 -0.751 0.000 0.817 526 A CB 0.652 19.446 19.000 -0.343 0.000 1.189 526 A HN 1.084 nan 8.150 nan 0.000 0.489 527 N N 0.739 118.567 118.700 -1.455 0.000 2.716 527 N HA -0.238 4.308 4.740 -0.324 0.000 0.250 527 N C 0.994 176.289 175.510 -0.358 0.000 1.033 527 N CA 1.247 53.912 53.050 -0.642 0.000 0.727 527 N CB -0.673 37.634 38.487 -0.300 0.000 0.950 527 N HN 2.065 nan 8.380 nan 0.000 0.541 528 G N -0.764 107.868 108.800 -0.280 0.000 2.200 528 G HA2 -0.349 3.417 3.960 -0.324 0.000 0.267 528 G HA3 -0.349 3.417 3.960 -0.324 0.000 0.267 528 G C 0.337 175.200 174.900 -0.062 0.000 0.993 528 G CA 0.763 45.799 45.100 -0.106 0.000 0.701 528 G HN 0.626 nan 8.290 nan 0.000 0.524 529 N N 0.845 119.452 118.700 -0.154 0.000 2.347 529 N HA 0.267 4.812 4.740 -0.324 0.000 0.253 529 N C 0.097 175.529 175.510 -0.131 0.000 1.274 529 N CA -0.308 52.685 53.050 -0.096 0.000 0.941 529 N CB 0.342 38.755 38.487 -0.123 0.000 1.200 529 N HN 0.163 nan 8.380 nan 0.000 0.514 530 D N 1.081 121.422 120.400 -0.099 0.000 2.399 530 D HA 0.145 4.591 4.640 -0.324 0.000 0.241 530 D C -1.827 174.236 176.300 -0.394 0.000 1.133 530 D CA -0.495 53.337 54.000 -0.279 0.000 0.890 530 D CB 0.126 40.922 40.800 -0.005 0.000 1.201 530 D HN 0.287 nan 8.370 nan 0.000 0.432 531 P HA 0.208 nan 4.420 nan 0.000 0.276 531 P C -0.754 176.288 177.300 -0.429 0.000 1.244 531 P CA -0.371 62.337 63.100 -0.654 0.000 0.801 531 P CB 1.257 32.155 31.700 -1.337 0.000 1.006 532 E N 0.551 120.535 120.200 -0.361 0.000 2.266 532 E HA 0.441 4.597 4.350 -0.324 0.000 0.268 532 E C -0.518 175.744 176.600 -0.564 0.000 0.879 532 E CA -0.964 55.183 56.400 -0.422 0.000 0.762 532 E CB 1.805 31.246 29.700 -0.433 0.000 1.199 532 E HN 0.346 nan 8.360 nan 0.000 0.422 533 L N 2.558 123.401 121.223 -0.634 0.000 2.395 533 L HA 0.462 4.608 4.340 -0.324 0.000 0.269 533 L C -0.814 175.474 176.870 -0.971 0.000 1.133 533 L CA -0.007 54.493 54.840 -0.566 0.000 0.812 533 L CB 0.240 42.089 42.059 -0.349 0.000 1.125 533 L HN 0.494 nan 8.230 nan 0.000 0.452 534 F N 0.369 120.143 119.950 -0.295 0.000 2.628 534 F HA 0.266 3.564 4.527 -2.048 0.000 0.309 534 F C -0.202 175.441 175.800 -0.261 0.000 1.108 534 F CA -0.671 57.060 58.000 -0.449 0.000 0.971 534 F CB 1.692 40.151 39.000 -0.902 0.000 1.279 534 F HN 0.336 nan 8.300 nan 0.000 0.441 535 Q N 3.898 123.699 119.800 0.002 0.000 2.322 535 Q HA 0.489 4.635 4.340 -0.324 0.000 0.256 535 Q C -0.503 175.646 176.000 0.248 0.000 0.960 535 Q CA -0.518 55.358 55.803 0.122 0.000 0.934 535 Q CB 0.897 29.726 28.738 0.152 0.000 1.200 535 Q HN 0.677 nan 8.270 nan 0.000 0.435 536 I N 6.711 127.456 120.570 0.291 0.000 2.752 536 I HA -0.020 3.955 4.170 -0.324 0.000 0.289 536 I C -1.899 174.349 176.117 0.217 0.000 1.197 536 I CA -1.480 60.003 61.300 0.305 0.000 1.432 536 I CB 0.116 38.204 38.000 0.146 0.000 1.359 536 I HN 0.462 nan 8.210 nan 0.000 0.571 537 P HA 0.039 nan 4.420 nan 0.000 0.264 537 P C -2.072 175.289 177.300 0.102 0.000 1.193 537 P CA -0.839 62.347 63.100 0.144 0.000 0.763 537 P CB 0.162 31.929 31.700 0.113 0.000 0.810 538 P HA -0.148 nan 4.420 nan 0.000 0.221 538 P C 1.328 178.668 177.300 0.067 0.000 1.150 538 P CA 1.111 64.264 63.100 0.088 0.000 0.800 538 P CB -0.168 31.587 31.700 0.092 0.000 0.787 539 E N 0.393 120.628 120.200 0.058 0.000 2.401 539 E HA -0.138 4.018 4.350 -0.324 0.000 0.199 539 E C 1.525 178.147 176.600 0.036 0.000 1.023 539 E CA 1.014 57.439 56.400 0.042 0.000 0.859 539 E CB -1.081 28.641 29.700 0.036 0.000 0.780 539 E HN 0.324 nan 8.360 nan 0.000 0.523 540 L N 0.776 122.022 121.223 0.039 0.000 2.477 540 L HA 0.107 4.253 4.340 -0.324 0.000 0.220 540 L C 0.721 177.611 176.870 0.033 0.000 1.106 540 L CA 0.030 54.887 54.840 0.029 0.000 0.851 540 L CB 0.465 42.534 42.059 0.015 0.000 0.994 540 L HN -0.109 nan 8.230 nan 0.000 0.462 541 V N 2.362 122.301 119.914 0.041 0.000 2.258 541 V HA 0.113 4.039 4.120 -0.324 0.000 0.258 541 V C 0.162 176.290 176.094 0.057 0.000 1.121 541 V CA -0.538 61.787 62.300 0.042 0.000 0.942 541 V CB 0.796 32.641 31.823 0.037 0.000 1.170 541 V HN 0.089 nan 8.190 nan 0.000 0.487 542 L N 5.265 126.522 121.223 0.056 0.000 2.534 542 L HA 0.275 4.421 4.340 -0.324 0.000 0.271 542 L C 0.263 177.171 176.870 0.064 0.000 1.178 542 L CA 1.055 55.922 54.840 0.044 0.000 0.907 542 L CB 0.023 42.102 42.059 0.034 0.000 1.164 542 L HN 0.649 nan 8.230 nan 0.000 0.482 543 E N 3.427 123.648 120.200 0.035 0.000 2.312 543 E HA 0.571 4.727 4.350 -0.324 0.000 0.267 543 E C -1.416 175.142 176.600 -0.069 0.000 0.894 543 E CA -1.054 55.373 56.400 0.045 0.000 0.773 543 E CB 2.389 32.157 29.700 0.114 0.000 1.241 543 E HN 0.357 nan 8.360 nan 0.000 0.432 544 V N 3.098 122.939 119.914 -0.122 0.000 2.378 544 V HA 0.301 4.227 4.120 -0.324 0.000 0.288 544 V C -2.288 173.778 176.094 -0.046 0.000 1.016 544 V CA -2.038 60.139 62.300 -0.205 0.000 0.840 544 V CB 1.180 32.652 31.823 -0.585 0.000 0.994 544 V HN 0.538 nan 8.190 nan 0.000 0.431 545 P HA 0.203 nan 4.420 nan 0.000 0.267 545 P C -0.668 176.670 177.300 0.063 0.000 1.205 545 P CA -0.058 63.044 63.100 0.004 0.000 0.765 545 P CB 0.729 32.430 31.700 0.001 0.000 0.828 546 I N 4.811 125.459 120.570 0.130 0.000 2.297 546 I HA 0.242 4.218 4.170 -0.324 0.000 0.291 546 I C 1.251 177.530 176.117 0.271 0.000 1.033 546 I CA -0.319 61.114 61.300 0.221 0.000 1.253 546 I CB 0.080 38.285 38.000 0.342 0.000 1.396 546 I HN 0.391 nan 8.210 nan 0.000 0.476 547 R N 5.560 126.167 120.500 0.178 0.000 2.902 547 R HA 0.538 4.684 4.340 -0.324 0.000 0.258 547 R C -0.947 175.333 176.300 -0.033 0.000 1.071 547 R CA -0.668 55.532 56.100 0.167 0.000 1.024 547 R CB 1.908 32.310 30.300 0.169 0.000 1.184 547 R HN 0.536 nan 8.270 nan 0.000 0.492 548 H N 1.020 119.944 119.070 -0.243 0.000 2.492 548 H HA 0.298 4.659 4.556 -0.324 0.000 0.345 548 H C -1.758 173.281 175.328 -0.481 0.000 1.136 548 H CA -2.044 53.724 56.048 -0.466 0.000 1.202 548 H CB 2.554 31.958 29.762 -0.596 0.000 1.524 548 H HN 0.349 nan 8.280 nan 0.000 0.506 549 P HA -0.009 nan 4.420 nan 0.000 0.225 549 P C 0.364 177.359 177.300 -0.508 0.000 1.156 549 P CA 0.999 63.439 63.100 -1.100 0.000 0.787 549 P CB 0.842 31.686 31.700 -1.426 0.000 0.802 550 K N -1.383 118.845 120.400 -0.287 0.000 2.403 550 K HA 0.184 4.309 4.320 -0.324 0.000 0.199 550 K C 0.645 177.133 176.600 -0.187 0.000 1.199 550 K CA 0.065 56.190 56.287 -0.270 0.000 0.924 550 K CB 0.158 32.404 32.500 -0.423 0.000 1.137 550 K HN 0.090 nan 8.250 nan 0.000 0.510 551 F N 2.982 122.842 119.950 -0.150 0.000 2.423 551 F HA 0.035 4.368 4.527 -0.324 0.000 0.356 551 F C 1.219 176.717 175.800 -0.503 0.000 1.170 551 F CA -0.801 56.852 58.000 -0.578 0.000 1.163 551 F CB 0.600 38.869 39.000 -1.219 0.000 1.318 551 F HN 0.027 nan 8.300 nan 0.000 0.569 552 D N 4.664 125.010 120.400 -0.089 0.000 2.149 552 D HA -0.216 4.230 4.640 -0.324 0.000 0.198 552 D C 2.021 178.347 176.300 0.043 0.000 0.990 552 D CA 1.387 55.390 54.000 0.005 0.000 0.839 552 D CB 0.003 40.849 40.800 0.077 0.000 0.948 552 D HN 0.672 nan 8.370 nan 0.000 0.460 553 W N -0.553 120.848 121.300 0.167 0.000 2.525 553 W HA -0.073 4.392 4.660 -0.324 0.000 0.259 553 W C 1.577 178.170 176.519 0.123 0.000 1.253 553 W CA -0.394 57.011 57.345 0.101 0.000 1.262 553 W CB -1.382 28.091 29.460 0.021 0.000 1.122 553 W HN -0.097 nan 8.180 nan 0.000 0.607 554 F N 3.789 123.568 119.950 -0.284 0.000 2.120 554 F HA -0.303 4.029 4.527 -0.324 0.000 0.300 554 F C 2.696 178.555 175.800 0.097 0.000 1.095 554 F CA 3.335 61.254 58.000 -0.135 0.000 1.249 554 F CB -0.190 38.640 39.000 -0.284 0.000 0.995 554 F HN -0.114 nan 8.300 nan 0.000 0.480 555 K N -0.538 120.031 120.400 0.282 0.000 2.160 555 K HA -0.225 3.901 4.320 -0.324 0.000 0.206 555 K C 1.309 177.988 176.600 0.131 0.000 1.047 555 K CA 2.068 58.476 56.287 0.201 0.000 0.930 555 K CB -0.623 31.969 32.500 0.153 0.000 0.720 555 K HN 0.195 nan 8.250 nan 0.000 0.450 556 D N 0.955 121.437 120.400 0.138 0.000 2.347 556 D HA -0.022 4.424 4.640 -0.324 0.000 0.215 556 D C 1.735 178.068 176.300 0.056 0.000 0.976 556 D CA 0.631 54.690 54.000 0.099 0.000 0.884 556 D CB 0.006 40.875 40.800 0.115 0.000 0.915 556 D HN 0.263 nan 8.370 nan 0.000 0.526 557 L N 0.001 121.235 121.223 0.019 0.000 2.362 557 L HA 0.022 4.168 4.340 -0.324 0.000 0.219 557 L C 1.473 178.346 176.870 0.005 0.000 1.134 557 L CA 0.620 55.433 54.840 -0.044 0.000 0.807 557 L CB -0.446 41.489 42.059 -0.207 0.000 0.927 557 L HN 0.095 nan 8.230 nan 0.000 0.447 558 G N 0.827 109.645 108.800 0.031 0.000 2.221 558 G HA2 -0.280 3.486 3.960 -0.324 0.000 0.265 558 G HA3 -0.280 3.486 3.960 -0.324 0.000 0.265 558 G C 0.017 174.926 174.900 0.016 0.000 1.041 558 G CA -0.121 45.010 45.100 0.051 0.000 0.807 558 G HN 0.250 nan 8.290 nan 0.000 0.502 559 L N -0.188 121.011 121.223 -0.040 0.000 2.326 559 L HA 0.670 4.816 4.340 -0.324 0.000 0.278 559 L C 0.699 177.439 176.870 -0.217 0.000 1.092 559 L CA -0.488 54.255 54.840 -0.161 0.000 0.810 559 L CB 1.289 43.253 42.059 -0.158 0.000 1.153 559 L HN 0.453 nan 8.230 nan 0.000 0.439 560 K N 2.023 122.091 120.400 -0.552 0.000 2.482 560 K HA 0.547 4.673 4.320 -0.324 0.000 0.257 560 K C -1.720 174.952 176.600 0.119 0.000 0.969 560 K CA -0.976 55.172 56.287 -0.232 0.000 0.842 560 K CB 2.625 34.938 32.500 -0.311 0.000 1.359 560 K HN 0.549 nan 8.250 nan 0.000 0.441 561 W N 2.511 123.875 121.300 0.106 0.000 2.992 561 W HA 0.386 4.855 4.660 -0.318 0.000 0.342 561 W C -1.149 175.536 176.519 0.277 0.000 1.176 561 W CA -0.996 56.510 57.345 0.269 0.000 1.118 561 W CB 1.820 31.306 29.460 0.043 0.000 1.457 561 W HN 0.717 nan 8.180 nan 0.000 0.573 562 Y N -0.075 120.204 120.300 -0.034 0.000 2.320 562 Y HA 0.560 4.920 4.550 -0.318 0.000 0.324 562 Y C 0.967 177.097 175.900 0.383 0.000 1.190 562 Y CA -0.260 57.860 58.100 0.033 0.000 1.215 562 Y CB 0.549 38.864 38.460 -0.241 0.000 1.221 562 Y HN 0.464 nan 8.280 nan 0.000 0.486 563 G N 1.813 110.840 108.800 0.378 0.000 2.484 563 G HA2 -0.045 3.720 3.960 -0.324 0.000 0.218 563 G HA3 -0.045 3.720 3.960 -0.324 0.000 0.218 563 G C -0.259 174.950 174.900 0.515 0.000 1.130 563 G CA 0.157 45.541 45.100 0.473 0.000 0.784 563 G HN 0.545 nan 8.290 nan 0.000 0.543 564 L N 2.228 123.726 121.223 0.457 0.000 2.295 564 L HA 0.484 4.630 4.340 -0.324 0.000 0.281 564 L C -2.384 174.629 176.870 0.239 0.000 1.018 564 L CA -2.550 52.459 54.840 0.282 0.000 0.841 564 L CB 1.986 44.154 42.059 0.180 0.000 1.218 564 L HN -0.193 nan 8.230 nan 0.000 0.424 565 P HA 0.373 nan 4.420 nan 0.000 0.292 565 P C -1.398 175.793 177.300 -0.183 0.000 1.326 565 P CA -0.351 62.632 63.100 -0.195 0.000 0.787 565 P CB 1.529 32.744 31.700 -0.808 0.000 0.903 566 A N 4.271 126.978 122.820 -0.188 0.000 2.605 566 A HA 0.391 4.516 4.320 -0.324 0.000 0.293 566 A C -0.430 176.887 177.584 -0.445 0.000 1.216 566 A CA -0.634 51.212 52.037 -0.318 0.000 0.742 566 A CB 0.699 19.539 19.000 -0.267 0.000 1.170 566 A HN 0.299 nan 8.150 nan 0.000 0.443 567 V N 2.843 122.308 119.914 -0.747 0.000 2.508 567 V HA 0.252 4.178 4.120 -0.324 0.000 0.281 567 V C 1.302 176.980 176.094 -0.692 0.000 1.041 567 V CA 1.212 63.075 62.300 -0.728 0.000 1.016 567 V CB 1.233 32.531 31.823 -0.876 0.000 0.984 567 V HN 1.090 nan 8.190 nan 0.000 0.478 568 S N 2.122 117.609 115.700 -0.355 0.000 2.666 568 S HA 0.037 4.313 4.470 -0.324 0.000 0.239 568 S C 0.847 175.397 174.600 -0.084 0.000 1.031 568 S CA 0.118 58.192 58.200 -0.209 0.000 1.015 568 S CB -0.322 62.780 63.200 -0.163 0.000 0.981 568 S HN 0.906 nan 8.310 nan 0.000 0.547 569 N N 0.419 119.071 118.700 -0.080 0.000 2.203 569 N HA 0.285 4.831 4.740 -0.324 0.000 0.207 569 N C 0.237 175.772 175.510 0.043 0.000 1.130 569 N CA -0.440 52.600 53.050 -0.018 0.000 0.861 569 N CB 0.097 38.562 38.487 -0.037 0.000 1.005 569 N HN 0.288 nan 8.380 nan 0.000 0.507 570 M N 1.115 120.764 119.600 0.082 0.000 2.471 570 M HA 0.348 4.634 4.480 -0.324 0.000 0.309 570 M C -0.667 175.756 176.300 0.205 0.000 1.186 570 M CA -0.833 54.559 55.300 0.154 0.000 1.008 570 M CB 2.247 34.962 32.600 0.192 0.000 1.551 570 M HN 0.088 nan 8.290 nan 0.000 0.477 571 L N 2.380 123.718 121.223 0.190 0.000 2.313 571 L HA 0.525 4.671 4.340 -0.324 0.000 0.283 571 L C -1.433 175.548 176.870 0.186 0.000 1.013 571 L CA -0.933 54.012 54.840 0.174 0.000 0.816 571 L CB 1.331 43.445 42.059 0.092 0.000 1.236 571 L HN 0.560 nan 8.230 nan 0.000 0.419 572 L N 5.142 126.481 121.223 0.193 0.000 2.272 572 L HA 0.453 4.599 4.340 -0.324 0.000 0.289 572 L C -0.531 176.371 176.870 0.054 0.000 1.032 572 L CA 0.256 55.108 54.840 0.019 0.000 0.810 572 L CB 1.312 43.376 42.059 0.009 0.000 1.205 572 L HN 0.687 nan 8.230 nan 0.000 0.422 573 E N 6.013 126.164 120.200 -0.082 0.000 2.129 573 E HA 0.451 4.607 4.350 -0.324 0.000 0.268 573 E C -1.487 175.042 176.600 -0.117 0.000 0.900 573 E CA -0.509 55.852 56.400 -0.065 0.000 0.755 573 E CB 1.023 30.677 29.700 -0.077 0.000 1.117 573 E HN 0.727 nan 8.360 nan 0.000 0.410 574 I N 2.995 123.505 120.570 -0.099 0.000 2.465 574 I HA 0.315 4.291 4.170 -0.324 0.000 0.291 574 I C 0.870 176.754 176.117 -0.389 0.000 1.014 574 I CA -0.584 60.527 61.300 -0.315 0.000 1.093 574 I CB 2.047 39.833 38.000 -0.356 0.000 1.267 574 I HN 0.853 nan 8.210 nan 0.000 0.431 575 G N 4.261 112.772 108.800 -0.483 0.000 2.379 575 G HA2 -0.130 3.635 3.960 -0.324 0.000 0.297 575 G HA3 -0.130 3.635 3.960 -0.324 0.000 0.297 575 G C 1.039 175.970 174.900 0.051 0.000 1.004 575 G CA 0.869 45.882 45.100 -0.144 0.000 0.921 575 G HN 1.562 nan 8.290 nan 0.000 0.511 576 G N -2.166 106.624 108.800 -0.016 0.000 2.199 576 G HA2 -0.247 3.519 3.960 -0.324 0.000 0.254 576 G HA3 -0.247 3.519 3.960 -0.324 0.000 0.254 576 G C 0.480 175.339 174.900 -0.067 0.000 0.982 576 G CA 0.586 45.688 45.100 0.005 0.000 0.632 576 G HN 1.299 nan 8.290 nan 0.000 0.529 577 L N 0.751 121.875 121.223 -0.165 0.000 2.357 577 L HA 0.591 4.736 4.340 -0.324 0.000 0.273 577 L C 0.276 176.902 176.870 -0.405 0.000 1.080 577 L CA -0.585 54.041 54.840 -0.355 0.000 0.803 577 L CB 1.137 42.861 42.059 -0.558 0.000 1.174 577 L HN 0.137 nan 8.230 nan 0.000 0.443 578 E N 2.830 122.732 120.200 -0.497 0.000 2.145 578 E HA 0.327 4.483 4.350 -0.324 0.000 0.262 578 E C -1.472 174.846 176.600 -0.471 0.000 0.883 578 E CA -0.345 55.856 56.400 -0.333 0.000 0.748 578 E CB 1.438 31.036 29.700 -0.169 0.000 1.140 578 E HN 0.290 nan 8.360 nan 0.000 0.417 579 F N 1.903 121.828 119.950 -0.041 0.000 2.303 579 F HA 0.088 4.419 4.527 -0.327 0.000 0.368 579 F C 1.521 177.358 175.800 0.062 0.000 1.105 579 F CA -0.452 57.547 58.000 -0.001 0.000 1.153 579 F CB 1.095 40.075 39.000 -0.032 0.000 1.362 579 F HN 0.400 nan 8.300 nan 0.000 0.511 580 S N 1.222 117.041 115.700 0.198 0.000 2.527 580 S HA 0.321 4.597 4.470 -0.324 0.000 0.222 580 S C 0.753 175.483 174.600 0.216 0.000 0.985 580 S CA 0.142 58.445 58.200 0.171 0.000 0.921 580 S CB 0.167 63.445 63.200 0.129 0.000 0.772 580 S HN 0.482 nan 8.310 nan 0.000 0.529 581 A N 1.108 124.106 122.820 0.297 0.000 2.363 581 A HA 0.608 4.734 4.320 -0.324 0.000 0.296 581 A C -0.089 177.749 177.584 0.424 0.000 1.237 581 A CA -0.656 51.584 52.037 0.339 0.000 0.773 581 A CB 0.289 19.495 19.000 0.344 0.000 1.153 581 A HN 1.029 nan 8.150 nan 0.000 0.473 582 C N 0.407 119.912 119.300 0.340 0.000 3.104 582 C HA 0.462 4.727 4.460 -0.324 0.000 0.206 582 C C -3.048 172.118 174.990 0.292 0.000 1.429 582 C CA -1.752 57.444 59.018 0.295 0.000 1.105 582 C CB -0.621 27.306 27.740 0.310 0.000 1.904 582 C HN 0.515 nan 8.230 nan 0.000 0.626 583 P HA 0.357 nan 4.420 nan 0.000 0.265 583 P C -0.492 176.868 177.300 0.100 0.000 1.193 583 P CA 0.875 63.978 63.100 0.004 0.000 0.765 583 P CB 0.193 31.852 31.700 -0.069 0.000 0.823 584 F N -0.566 119.327 119.950 -0.095 0.000 2.629 584 F HA 0.829 5.163 4.527 -0.322 0.000 0.316 584 F C -0.656 175.056 175.800 -0.146 0.000 1.081 584 F CA -1.191 56.762 58.000 -0.077 0.000 0.954 584 F CB 1.512 40.342 39.000 -0.283 0.000 1.337 584 F HN 0.363 nan 8.300 nan 0.000 0.474 585 S N -0.187 115.581 115.700 0.113 0.000 2.541 585 S HA 0.896 5.172 4.470 -0.324 0.000 0.271 585 S C -0.719 173.847 174.600 -0.058 0.000 1.133 585 S CA -0.164 58.034 58.200 -0.003 0.000 0.876 585 S CB 1.426 64.710 63.200 0.140 0.000 1.105 585 S HN 1.439 nan 8.310 nan 0.000 0.470 586 G N 0.356 109.069 108.800 -0.145 0.000 3.088 586 G HA2 0.758 4.524 3.960 -0.324 0.000 0.197 586 G HA3 0.758 4.524 3.960 -0.324 0.000 0.197 586 G C -1.145 173.772 174.900 0.029 0.000 1.611 586 G CA -0.067 44.889 45.100 -0.241 0.000 0.771 586 G HN 1.272 nan 8.290 nan 0.000 0.789 587 W N -1.817 119.461 121.300 -0.036 0.000 2.937 587 W HA 0.758 5.223 4.660 -0.325 0.000 0.360 587 W C -2.018 174.478 176.519 -0.039 0.000 1.215 587 W CA -2.310 55.025 57.345 -0.017 0.000 1.183 587 W CB 0.338 29.844 29.460 0.077 0.000 1.458 587 W HN 0.414 nan 8.180 nan 0.000 0.574 588 Y N 2.475 122.995 120.300 0.366 0.000 2.320 588 Y HA 0.456 4.811 4.550 -0.324 0.000 0.324 588 Y C 0.855 176.834 175.900 0.132 0.000 1.190 588 Y CA -1.150 57.022 58.100 0.120 0.000 1.215 588 Y CB 1.751 40.166 38.460 -0.075 0.000 1.221 588 Y HN 0.405 nan 8.280 nan 0.000 0.486 589 M N 2.165 121.920 119.600 0.258 0.000 2.233 589 M HA 0.318 4.604 4.480 -0.324 0.000 0.355 589 M C 1.046 177.344 176.300 -0.004 0.000 1.191 589 M CA 0.048 55.428 55.300 0.134 0.000 1.101 589 M CB 1.253 33.914 32.600 0.101 0.000 1.592 589 M HN 0.908 nan 8.290 nan 0.000 0.461 590 G N 0.999 109.756 108.800 -0.073 0.000 2.422 590 G HA2 -0.222 3.544 3.960 -0.324 0.000 0.218 590 G HA3 -0.222 3.544 3.960 -0.324 0.000 0.218 590 G C 1.183 175.934 174.900 -0.247 0.000 1.146 590 G CA 1.419 46.389 45.100 -0.216 0.000 0.769 590 G HN 0.883 nan 8.290 nan 0.000 0.547 591 T N -0.637 113.815 114.554 -0.171 0.000 2.849 591 T HA -0.075 4.081 4.350 -0.324 0.000 0.270 591 T C 1.912 176.461 174.700 -0.252 0.000 1.066 591 T CA 1.619 63.580 62.100 -0.231 0.000 1.130 591 T CB -0.292 68.407 68.868 -0.282 0.000 0.864 591 T HN 0.503 nan 8.240 nan 0.000 0.481 592 E N 0.948 121.018 120.200 -0.217 0.000 2.058 592 E HA -0.077 4.079 4.350 -0.324 0.000 0.194 592 E C 2.111 178.464 176.600 -0.412 0.000 0.997 592 E CA 1.576 57.861 56.400 -0.191 0.000 0.801 592 E CB -0.338 29.382 29.700 0.034 0.000 0.746 592 E HN 0.609 nan 8.360 nan 0.000 0.450 593 I N 0.171 120.316 120.570 -0.709 0.000 2.270 593 I HA -0.074 3.902 4.170 -0.324 0.000 0.239 593 I C 2.603 178.178 176.117 -0.903 0.000 1.080 593 I CA 1.058 61.664 61.300 -1.158 0.000 1.383 593 I CB -0.514 36.623 38.000 -1.438 0.000 1.097 593 I HN 0.106 nan 8.210 nan 0.000 0.420 594 G N 0.449 108.922 108.800 -0.545 0.000 2.408 594 G HA2 -0.100 3.666 3.960 -0.324 0.000 0.217 594 G HA3 -0.100 3.666 3.960 -0.324 0.000 0.217 594 G C 1.622 176.466 174.900 -0.093 0.000 1.150 594 G CA 0.844 45.821 45.100 -0.206 0.000 0.776 594 G HN 0.218 nan 8.290 nan 0.000 0.542 595 V N 0.229 120.041 119.914 -0.170 0.000 2.374 595 V HA 0.061 3.987 4.120 -0.324 0.000 0.241 595 V C 2.813 178.842 176.094 -0.108 0.000 1.034 595 V CA 1.058 63.285 62.300 -0.121 0.000 1.037 595 V CB -0.293 31.430 31.823 -0.167 0.000 0.682 595 V HN 0.105 nan 8.190 nan 0.000 0.463 596 R N 0.621 121.022 120.500 -0.164 0.000 2.048 596 R HA -0.008 4.138 4.340 -0.324 0.000 0.224 596 R C 2.023 178.269 176.300 -0.091 0.000 1.163 596 R CA 1.433 57.459 56.100 -0.123 0.000 0.956 596 R CB -1.159 29.060 30.300 -0.134 0.000 0.849 596 R HN 0.459 nan 8.270 nan 0.000 0.435 597 D N 0.151 120.415 120.400 -0.226 0.000 2.117 597 D HA -0.150 4.296 4.640 -0.324 0.000 0.197 597 D C 2.037 178.363 176.300 0.043 0.000 0.987 597 D CA 1.294 55.170 54.000 -0.206 0.000 0.829 597 D CB -0.258 40.063 40.800 -0.797 0.000 0.961 597 D HN 0.371 nan 8.370 nan 0.000 0.460 598 Y N -0.484 119.747 120.300 -0.115 0.000 2.365 598 Y HA -0.022 4.333 4.550 -0.324 0.000 0.293 598 Y C 2.244 178.195 175.900 0.084 0.000 1.119 598 Y CA 0.168 58.285 58.100 0.027 0.000 1.203 598 Y CB 0.367 38.812 38.460 -0.024 0.000 1.026 598 Y HN 0.036 nan 8.280 nan 0.000 0.549 599 C N -1.254 118.155 119.300 0.181 0.000 3.188 599 C HA 0.155 4.420 4.460 -0.324 0.000 0.315 599 C C 0.153 175.183 174.990 0.067 0.000 1.285 599 C CA -0.758 58.329 59.018 0.115 0.000 1.729 599 C CB -0.559 27.225 27.740 0.073 0.000 2.257 599 C HN 0.228 nan 8.230 nan 0.000 0.645 600 D N 2.398 122.828 120.400 0.050 0.000 2.586 600 D HA -0.071 4.374 4.640 -0.324 0.000 0.234 600 D C 1.306 177.638 176.300 0.053 0.000 1.132 600 D CA 0.477 54.496 54.000 0.032 0.000 0.860 600 D CB 0.308 41.125 40.800 0.029 0.000 1.159 600 D HN 0.296 nan 8.370 nan 0.000 0.490 601 N N 1.638 120.359 118.700 0.035 0.000 2.091 601 N HA -0.243 4.303 4.740 -0.324 0.000 0.193 601 N C 0.978 176.510 175.510 0.037 0.000 1.021 601 N CA 1.733 54.806 53.050 0.039 0.000 0.862 601 N CB 0.052 38.555 38.487 0.028 0.000 1.018 601 N HN 0.351 nan 8.380 nan 0.000 0.429 602 S N -0.727 114.992 115.700 0.031 0.000 2.660 602 S HA 0.268 4.544 4.470 -0.324 0.000 0.227 602 S C 0.906 175.522 174.600 0.026 0.000 0.948 602 S CA -0.661 57.553 58.200 0.025 0.000 0.948 602 S CB 0.477 63.691 63.200 0.024 0.000 0.779 602 S HN 0.135 nan 8.310 nan 0.000 0.487 603 R N 0.109 120.637 120.500 0.048 0.000 2.769 603 R HA 0.378 4.523 4.340 -0.324 0.000 0.117 603 R C 0.579 176.902 176.300 0.037 0.000 1.152 603 R CA -0.493 55.646 56.100 0.065 0.000 0.887 603 R CB -0.959 29.438 30.300 0.162 0.000 1.099 603 R HN 0.308 nan 8.270 nan 0.000 0.398 604 Y N 1.645 122.057 120.300 0.187 0.000 2.509 604 Y HA 0.004 4.358 4.550 -0.325 0.000 0.293 604 Y C 0.689 176.665 175.900 0.127 0.000 1.133 604 Y CA 0.992 59.204 58.100 0.185 0.000 1.283 604 Y CB -0.139 38.505 38.460 0.307 0.000 1.001 604 Y HN 0.536 nan 8.280 nan 0.000 0.555 605 N N 1.205 120.046 118.700 0.235 0.000 2.667 605 N HA -0.221 4.325 4.740 -0.324 0.000 0.263 605 N C 0.380 175.976 175.510 0.143 0.000 1.038 605 N CA 0.452 53.592 53.050 0.150 0.000 0.749 605 N CB -0.999 37.547 38.487 0.099 0.000 0.892 605 N HN 0.651 nan 8.380 nan 0.000 0.546 606 I N -2.444 118.217 120.570 0.152 0.000 3.956 606 I HA 0.094 4.070 4.170 -0.324 0.000 0.333 606 I C 1.717 177.900 176.117 0.110 0.000 1.302 606 I CA -0.461 60.903 61.300 0.106 0.000 1.122 606 I CB 0.006 38.033 38.000 0.045 0.000 1.013 606 I HN 0.173 nan 8.210 nan 0.000 0.405 607 L N 1.215 122.525 121.223 0.145 0.000 1.989 607 L HA -0.176 3.970 4.340 -0.324 0.000 0.211 607 L C 2.708 179.739 176.870 0.269 0.000 1.071 607 L CA 1.827 56.784 54.840 0.196 0.000 0.749 607 L CB -0.542 41.611 42.059 0.157 0.000 0.890 607 L HN 0.333 nan 8.230 nan 0.000 0.431 608 E N -0.061 120.289 120.200 0.251 0.000 2.065 608 E HA -0.303 3.853 4.350 -0.324 0.000 0.201 608 E C 2.039 178.660 176.600 0.035 0.000 1.016 608 E CA 2.018 58.515 56.400 0.163 0.000 0.818 608 E CB -0.162 29.596 29.700 0.098 0.000 0.749 608 E HN 0.580 nan 8.360 nan 0.000 0.453 609 E N 0.147 120.358 120.200 0.019 0.000 2.077 609 E HA -0.163 3.993 4.350 -0.324 0.000 0.193 609 E C 2.246 178.795 176.600 -0.085 0.000 0.989 609 E CA 1.273 57.643 56.400 -0.050 0.000 0.800 609 E CB -0.024 29.651 29.700 -0.043 0.000 0.746 609 E HN 0.065 nan 8.360 nan 0.000 0.452 610 V N 1.381 121.289 119.914 -0.010 0.000 2.307 610 V HA -0.252 3.673 4.120 -0.324 0.000 0.245 610 V C 2.332 178.434 176.094 0.012 0.000 1.045 610 V CA 1.810 64.125 62.300 0.024 0.000 1.024 610 V CB -0.741 31.171 31.823 0.147 0.000 0.651 610 V HN 0.334 nan 8.190 nan 0.000 0.449 611 A N -0.410 122.460 122.820 0.083 0.000 1.933 611 A HA -0.235 3.891 4.320 -0.324 0.000 0.218 611 A C 2.293 179.807 177.584 -0.117 0.000 1.175 611 A CA 1.878 53.966 52.037 0.084 0.000 0.628 611 A CB -0.456 18.708 19.000 0.273 0.000 0.814 611 A HN 0.525 nan 8.150 nan 0.000 0.444 612 K N -0.318 119.970 120.400 -0.187 0.000 2.063 612 K HA -0.151 3.975 4.320 -0.324 0.000 0.208 612 K C 1.825 178.211 176.600 -0.356 0.000 1.048 612 K CA 1.478 57.609 56.287 -0.259 0.000 0.928 612 K CB -0.121 32.241 32.500 -0.231 0.000 0.713 612 K HN 0.276 nan 8.250 nan 0.000 0.442 613 K N 0.187 120.282 120.400 -0.509 0.000 2.296 613 K HA 0.011 4.137 4.320 -0.324 0.000 0.200 613 K C 1.777 177.819 176.600 -0.930 0.000 1.048 613 K CA 0.834 56.544 56.287 -0.961 0.000 0.966 613 K CB 0.063 31.562 32.500 -1.667 0.000 0.754 613 K HN 0.226 nan 8.250 nan 0.000 0.466 614 M N 0.268 119.579 119.600 -0.482 0.000 2.561 614 M HA -0.051 4.235 4.480 -0.324 0.000 0.238 614 M C -0.508 175.677 176.300 -0.192 0.000 1.131 614 M CA 0.247 55.389 55.300 -0.263 0.000 1.046 614 M CB -0.113 32.444 32.600 -0.072 0.000 1.532 614 M HN 0.023 nan 8.290 nan 0.000 0.497 615 D N 1.608 121.874 120.400 -0.224 0.000 2.697 615 D HA -0.164 4.282 4.640 -0.324 0.000 0.235 615 D C -0.976 175.263 176.300 -0.101 0.000 1.167 615 D CA 0.455 54.356 54.000 -0.165 0.000 0.656 615 D CB -0.641 40.071 40.800 -0.147 0.000 1.025 615 D HN 0.289 nan 8.370 nan 0.000 0.419 616 L N -0.027 121.141 121.223 -0.091 0.000 2.416 616 L HA 0.422 4.567 4.340 -0.324 0.000 0.262 616 L C 0.834 177.640 176.870 -0.107 0.000 1.093 616 L CA -0.878 53.943 54.840 -0.032 0.000 0.801 616 L CB 0.754 42.859 42.059 0.077 0.000 1.191 616 L HN 0.022 nan 8.230 nan 0.000 0.459 617 D N 1.511 121.875 120.400 -0.059 0.000 2.365 617 D HA 0.224 4.670 4.640 -0.324 0.000 0.237 617 D C 0.207 176.376 176.300 -0.218 0.000 1.190 617 D CA 0.090 54.026 54.000 -0.107 0.000 0.867 617 D CB 0.843 41.627 40.800 -0.026 0.000 1.050 617 D HN 0.345 nan 8.370 nan 0.000 0.491 618 M N 2.825 122.142 119.600 -0.472 0.000 2.493 618 M HA 0.205 4.491 4.480 -0.324 0.000 0.244 618 M C 1.571 177.633 176.300 -0.397 0.000 1.182 618 M CA -0.164 54.563 55.300 -0.954 0.000 0.981 618 M CB 0.505 32.342 32.600 -1.272 0.000 1.551 618 M HN 0.219 nan 8.290 nan 0.000 0.476 619 R N 1.076 121.473 120.500 -0.171 0.000 2.119 619 R HA 0.068 4.214 4.340 -0.324 0.000 0.222 619 R C 0.056 176.376 176.300 0.033 0.000 1.088 619 R CA 0.904 56.968 56.100 -0.061 0.000 0.984 619 R CB 0.261 30.534 30.300 -0.044 0.000 0.884 619 R HN 0.303 nan 8.270 nan 0.000 0.447 620 K N -0.817 119.646 120.400 0.105 0.000 2.464 620 K HA 0.151 4.277 4.320 -0.324 0.000 0.253 620 K C 0.483 177.240 176.600 0.262 0.000 0.933 620 K CA -0.260 56.116 56.287 0.147 0.000 0.801 620 K CB 2.045 34.603 32.500 0.096 0.000 1.271 620 K HN -0.109 nan 8.250 nan 0.000 0.430 621 T N -2.653 112.023 114.554 0.203 0.000 2.962 621 T HA -0.158 3.998 4.350 -0.324 0.000 0.270 621 T C 1.623 176.370 174.700 0.079 0.000 1.088 621 T CA 1.606 63.794 62.100 0.147 0.000 1.127 621 T CB -0.282 68.618 68.868 0.053 0.000 0.883 621 T HN 0.537 nan 8.240 nan 0.000 0.493 622 S N 1.952 117.705 115.700 0.090 0.000 2.561 622 S HA -0.001 4.275 4.470 -0.324 0.000 0.225 622 S C 2.044 176.690 174.600 0.077 0.000 0.977 622 S CA 0.518 58.753 58.200 0.059 0.000 0.926 622 S CB -0.663 62.566 63.200 0.048 0.000 0.769 622 S HN 0.732 nan 8.310 nan 0.000 0.533 623 S N 1.999 117.780 115.700 0.136 0.000 2.603 623 S HA 0.163 4.438 4.470 -0.324 0.000 0.229 623 S C 0.948 175.627 174.600 0.131 0.000 0.972 623 S CA 0.079 58.368 58.200 0.148 0.000 0.935 623 S CB -1.092 62.230 63.200 0.203 0.000 0.769 623 S HN 0.607 nan 8.310 nan 0.000 0.536 624 L N 0.605 121.862 121.223 0.058 0.000 3.737 624 L HA -0.193 3.953 4.340 -0.324 0.000 0.418 624 L C 1.689 178.548 176.870 -0.019 0.000 1.216 624 L CA 0.778 55.594 54.840 -0.039 0.000 0.915 624 L CB -2.540 39.511 42.059 -0.014 0.000 1.834 624 L HN 0.751 nan 8.230 nan 0.000 0.943 625 W N 0.092 121.406 121.300 0.022 0.000 2.388 625 W HA -0.131 4.335 4.660 -0.324 0.000 0.294 625 W C 1.762 178.301 176.519 0.033 0.000 1.212 625 W CA 1.239 58.599 57.345 0.025 0.000 1.271 625 W CB -0.684 28.783 29.460 0.011 0.000 1.126 625 W HN 0.241 nan 8.180 nan 0.000 0.535 626 K N 1.058 120.872 120.400 -0.976 0.000 2.063 626 K HA -0.186 3.940 4.320 -0.324 0.000 0.208 626 K C 1.488 177.928 176.600 -0.268 0.000 1.048 626 K CA 2.482 58.301 56.287 -0.780 0.000 0.928 626 K CB -0.331 31.600 32.500 -0.949 0.000 0.713 626 K HN 0.090 nan 8.250 nan 0.000 0.442 627 D N 0.359 120.633 120.400 -0.210 0.000 2.149 627 D HA -0.121 4.324 4.640 -0.324 0.000 0.201 627 D C 1.968 178.273 176.300 0.008 0.000 0.972 627 D CA 0.891 54.840 54.000 -0.084 0.000 0.835 627 D CB 0.042 40.800 40.800 -0.070 0.000 0.966 627 D HN 0.203 nan 8.370 nan 0.000 0.476 628 Q N 0.407 120.239 119.800 0.053 0.000 2.046 628 Q HA -0.069 4.077 4.340 -0.324 0.000 0.200 628 Q C 2.370 178.468 176.000 0.163 0.000 0.975 628 Q CA 1.307 57.182 55.803 0.120 0.000 0.836 628 Q CB -0.232 28.598 28.738 0.154 0.000 0.896 628 Q HN 0.303 nan 8.270 nan 0.000 0.428 629 A N 1.230 124.160 122.820 0.183 0.000 1.908 629 A HA -0.196 3.930 4.320 -0.324 0.000 0.218 629 A C 2.110 179.812 177.584 0.198 0.000 1.181 629 A CA 1.295 53.469 52.037 0.228 0.000 0.627 629 A CB -0.698 18.454 19.000 0.253 0.000 0.818 629 A HN 0.339 nan 8.150 nan 0.000 0.445 630 L N -0.012 121.280 121.223 0.115 0.000 2.042 630 L HA -0.142 4.004 4.340 -0.324 0.000 0.210 630 L C 2.387 179.317 176.870 0.100 0.000 1.076 630 L CA 2.031 56.922 54.840 0.084 0.000 0.749 630 L CB -0.562 41.502 42.059 0.008 0.000 0.893 630 L HN 0.162 nan 8.230 nan 0.000 0.432 631 V N 0.072 120.048 119.914 0.103 0.000 2.255 631 V HA -0.284 3.642 4.120 -0.324 0.000 0.247 631 V C 2.662 178.849 176.094 0.154 0.000 1.051 631 V CA 2.124 64.492 62.300 0.113 0.000 1.018 631 V CB -0.756 31.133 31.823 0.110 0.000 0.641 631 V HN 0.503 nan 8.190 nan 0.000 0.445 632 E N -0.200 120.136 120.200 0.227 0.000 2.106 632 E HA -0.163 3.993 4.350 -0.324 0.000 0.192 632 E C 2.172 178.939 176.600 0.278 0.000 0.984 632 E CA 1.284 57.874 56.400 0.317 0.000 0.806 632 E CB -0.360 29.597 29.700 0.429 0.000 0.750 632 E HN 0.589 nan 8.360 nan 0.000 0.458 633 I N 2.021 122.778 120.570 0.312 0.000 2.151 633 I HA -0.314 3.662 4.170 -0.324 0.000 0.243 633 I C 2.141 178.359 176.117 0.168 0.000 1.080 633 I CA 1.171 62.670 61.300 0.331 0.000 1.339 633 I CB -0.342 37.872 38.000 0.358 0.000 1.039 633 I HN 0.084 nan 8.210 nan 0.000 0.409 634 N N 0.517 119.283 118.700 0.111 0.000 2.331 634 N HA -0.036 4.510 4.740 -0.324 0.000 0.180 634 N C 1.991 177.509 175.510 0.013 0.000 1.019 634 N CA 1.089 54.163 53.050 0.039 0.000 0.881 634 N CB 0.059 38.555 38.487 0.014 0.000 0.972 634 N HN 0.371 nan 8.380 nan 0.000 0.435 635 I N 1.362 121.936 120.570 0.007 0.000 2.226 635 I HA -0.231 3.745 4.170 -0.324 0.000 0.245 635 I C 2.411 178.427 176.117 -0.168 0.000 1.100 635 I CA 0.827 62.075 61.300 -0.086 0.000 1.374 635 I CB -0.159 37.753 38.000 -0.147 0.000 1.057 635 I HN 0.064 nan 8.210 nan 0.000 0.413 636 A N 0.084 122.778 122.820 -0.210 0.000 1.929 636 A HA -0.107 4.019 4.320 -0.324 0.000 0.216 636 A C 2.408 179.963 177.584 -0.049 0.000 1.176 636 A CA 1.255 53.120 52.037 -0.287 0.000 0.628 636 A CB -0.800 17.782 19.000 -0.698 0.000 0.816 636 A HN 0.216 nan 8.150 nan 0.000 0.444 637 V N 0.282 120.205 119.914 0.014 0.000 2.255 637 V HA -0.285 3.641 4.120 -0.324 0.000 0.247 637 V C 2.601 178.725 176.094 0.050 0.000 1.051 637 V CA 2.132 64.469 62.300 0.062 0.000 1.018 637 V CB -0.810 30.970 31.823 -0.072 0.000 0.641 637 V HN 0.581 nan 8.190 nan 0.000 0.445 638 L N -1.287 119.927 121.223 -0.015 0.000 2.012 638 L HA -0.239 3.907 4.340 -0.324 0.000 0.210 638 L C 2.519 179.430 176.870 0.068 0.000 1.073 638 L CA 2.250 57.089 54.840 -0.001 0.000 0.748 638 L CB -0.821 41.233 42.059 -0.008 0.000 0.891 638 L HN 0.425 nan 8.230 nan 0.000 0.431 639 Y N 0.561 120.817 120.300 -0.073 0.000 2.165 639 Y HA -0.292 4.064 4.550 -0.323 0.000 0.286 639 Y C 2.729 178.614 175.900 -0.026 0.000 1.155 639 Y CA 1.796 59.841 58.100 -0.092 0.000 1.164 639 Y CB -0.256 38.078 38.460 -0.209 0.000 0.978 639 Y HN 0.078 nan 8.280 nan 0.000 0.513 640 S N -0.042 115.621 115.700 -0.062 0.000 2.355 640 S HA -0.137 4.138 4.470 -0.324 0.000 0.222 640 S C 1.761 176.321 174.600 -0.067 0.000 1.031 640 S CA 1.360 59.498 58.200 -0.103 0.000 0.993 640 S CB -0.695 62.554 63.200 0.083 0.000 0.859 640 S HN 0.441 nan 8.310 nan 0.000 0.453 641 F N 2.130 122.010 119.950 -0.115 0.000 2.102 641 F HA -0.115 4.217 4.527 -0.325 0.000 0.298 641 F C 2.667 178.397 175.800 -0.117 0.000 1.105 641 F CA 1.188 59.142 58.000 -0.078 0.000 1.239 641 F CB -0.684 38.296 39.000 -0.033 0.000 0.991 641 F HN 0.217 nan 8.300 nan 0.000 0.474 642 Q N -0.593 119.233 119.800 0.043 0.000 2.030 642 Q HA -0.186 3.959 4.340 -0.324 0.000 0.204 642 Q C 2.357 178.268 176.000 -0.149 0.000 0.986 642 Q CA 1.992 57.762 55.803 -0.056 0.000 0.843 642 Q CB -0.517 28.185 28.738 -0.059 0.000 0.904 642 Q HN 0.248 nan 8.270 nan 0.000 0.420 643 S N 0.962 116.483 115.700 -0.298 0.000 2.419 643 S HA -0.123 4.152 4.470 -0.324 0.000 0.235 643 S C 0.841 175.318 174.600 -0.205 0.000 1.019 643 S CA 1.201 59.203 58.200 -0.329 0.000 0.982 643 S CB -0.081 62.761 63.200 -0.597 0.000 0.789 643 S HN 0.308 nan 8.310 nan 0.000 0.490 644 D N 0.335 120.625 120.400 -0.183 0.000 2.340 644 D HA 0.189 4.635 4.640 -0.324 0.000 0.217 644 D C -0.008 176.222 176.300 -0.117 0.000 1.081 644 D CA 0.093 54.003 54.000 -0.149 0.000 0.842 644 D CB 0.034 40.724 40.800 -0.183 0.000 0.934 644 D HN 0.094 nan 8.370 nan 0.000 0.511 645 K N -0.346 119.995 120.400 -0.099 0.000 3.278 645 K HA -0.137 3.988 4.320 -0.324 0.000 0.270 645 K C -0.924 175.640 176.600 -0.060 0.000 0.955 645 K CA 0.209 56.453 56.287 -0.072 0.000 0.723 645 K CB -1.439 31.020 32.500 -0.068 0.000 1.382 645 K HN 0.002 nan 8.250 nan 0.000 0.461 646 V N 1.001 120.891 119.914 -0.040 0.000 2.398 646 V HA 0.206 4.131 4.120 -0.324 0.000 0.286 646 V C 0.736 176.906 176.094 0.126 0.000 1.026 646 V CA -0.820 61.488 62.300 0.012 0.000 0.868 646 V CB 1.968 33.723 31.823 -0.114 0.000 0.982 646 V HN 0.341 nan 8.190 nan 0.000 0.443 647 T N 6.534 121.112 114.554 0.040 0.000 2.905 647 T HA 0.338 4.494 4.350 -0.324 0.000 0.299 647 T C -0.245 174.478 174.700 0.039 0.000 1.024 647 T CA 0.980 63.014 62.100 -0.110 0.000 1.151 647 T CB -0.042 68.599 68.868 -0.380 0.000 0.987 647 T HN 0.564 nan 8.240 nan 0.000 0.535 648 I N 2.683 123.228 120.570 -0.042 0.000 2.918 648 I HA 0.667 4.642 4.170 -0.324 0.000 0.301 648 I C -1.505 174.609 176.117 -0.004 0.000 1.312 648 I CA -0.983 60.324 61.300 0.012 0.000 1.007 648 I CB 2.013 39.959 38.000 -0.090 0.000 1.281 648 I HN 0.422 nan 8.210 nan 0.000 0.440 649 V N 5.082 125.058 119.914 0.105 0.000 2.588 649 V HA 0.467 4.393 4.120 -0.324 0.000 0.304 649 V C -1.140 175.001 176.094 0.077 0.000 1.042 649 V CA -0.324 62.044 62.300 0.114 0.000 0.877 649 V CB 2.159 34.138 31.823 0.259 0.000 0.996 649 V HN 0.886 nan 8.190 nan 0.000 0.425 650 D N 4.088 124.513 120.400 0.042 0.000 2.344 650 D HA 0.150 4.596 4.640 -0.324 0.000 0.244 650 D C 1.288 177.584 176.300 -0.007 0.000 1.134 650 D CA 0.176 54.186 54.000 0.016 0.000 0.930 650 D CB 0.495 41.280 40.800 -0.026 0.000 1.175 650 D HN 0.741 nan 8.370 nan 0.000 0.437 651 H N 0.372 119.377 119.070 -0.108 0.000 2.457 651 H HA -0.146 4.216 4.556 -0.324 0.000 0.294 651 H C 1.023 176.255 175.328 -0.161 0.000 1.064 651 H CA 1.295 57.248 56.048 -0.159 0.000 1.330 651 H CB -0.588 29.029 29.762 -0.241 0.000 1.395 651 H HN 0.537 nan 8.280 nan 0.000 0.541 652 H N 1.211 120.054 119.070 -0.378 0.000 2.293 652 H HA -0.111 4.251 4.556 -0.323 0.000 0.300 652 H C 2.617 177.923 175.328 -0.037 0.000 1.082 652 H CA 1.792 57.736 56.048 -0.173 0.000 1.308 652 H CB -0.291 29.346 29.762 -0.208 0.000 1.375 652 H HN 0.494 nan 8.280 nan 0.000 0.495 653 S N 0.923 116.674 115.700 0.086 0.000 2.368 653 S HA -0.077 4.199 4.470 -0.324 0.000 0.224 653 S C 2.444 177.114 174.600 0.116 0.000 1.029 653 S CA 1.105 59.359 58.200 0.091 0.000 0.988 653 S CB -0.297 62.945 63.200 0.070 0.000 0.838 653 S HN 0.429 nan 8.310 nan 0.000 0.462 654 A N 1.503 124.394 122.820 0.119 0.000 1.898 654 A HA -0.019 4.106 4.320 -0.324 0.000 0.216 654 A C 2.576 180.265 177.584 0.175 0.000 1.181 654 A CA 2.247 54.377 52.037 0.155 0.000 0.620 654 A CB -1.714 17.374 19.000 0.146 0.000 0.819 654 A HN 0.837 nan 8.150 nan 0.000 0.442 655 T N -2.332 112.309 114.554 0.145 0.000 2.821 655 T HA -0.140 4.016 4.350 -0.324 0.000 0.267 655 T C 1.755 176.594 174.700 0.232 0.000 1.046 655 T CA 1.373 63.584 62.100 0.185 0.000 1.139 655 T CB -0.375 68.569 68.868 0.126 0.000 0.871 655 T HN 0.548 nan 8.240 nan 0.000 0.454 656 E N 1.064 121.370 120.200 0.177 0.000 2.058 656 E HA -0.162 3.993 4.350 -0.324 0.000 0.194 656 E C 2.433 179.125 176.600 0.153 0.000 0.997 656 E CA 1.486 57.977 56.400 0.151 0.000 0.801 656 E CB -0.272 29.498 29.700 0.117 0.000 0.746 656 E HN 0.543 nan 8.360 nan 0.000 0.450 657 S N 0.056 115.856 115.700 0.167 0.000 2.382 657 S HA -0.150 4.126 4.470 -0.324 0.000 0.228 657 S C 1.492 176.214 174.600 0.203 0.000 1.027 657 S CA 1.027 59.325 58.200 0.164 0.000 0.991 657 S CB -0.386 62.915 63.200 0.169 0.000 0.823 657 S HN 0.366 nan 8.310 nan 0.000 0.469 658 F N 1.988 122.010 119.950 0.120 0.000 2.234 658 F HA -0.030 4.303 4.527 -0.324 0.000 0.299 658 F C 1.754 177.650 175.800 0.161 0.000 1.087 658 F CA 0.840 58.933 58.000 0.154 0.000 1.340 658 F CB -0.146 38.928 39.000 0.123 0.000 1.031 658 F HN 0.104 nan 8.300 nan 0.000 0.500 659 I N 0.621 121.246 120.570 0.091 0.000 2.252 659 I HA -0.262 3.714 4.170 -0.324 0.000 0.245 659 I C 2.454 178.533 176.117 -0.063 0.000 1.102 659 I CA 1.301 62.599 61.300 -0.003 0.000 1.385 659 I CB -1.237 36.823 38.000 0.100 0.000 1.064 659 I HN 0.186 nan 8.210 nan 0.000 0.414 660 K N 0.120 120.521 120.400 0.003 0.000 2.063 660 K HA -0.281 3.845 4.320 -0.324 0.000 0.208 660 K C 2.295 178.889 176.600 -0.011 0.000 1.048 660 K CA 1.812 58.103 56.287 0.007 0.000 0.928 660 K CB -0.246 32.281 32.500 0.045 0.000 0.713 660 K HN 0.305 nan 8.250 nan 0.000 0.442 661 H N 0.513 119.500 119.070 -0.139 0.000 2.321 661 H HA -0.058 4.304 4.556 -0.323 0.000 0.300 661 H C 2.088 177.279 175.328 -0.228 0.000 1.087 661 H CA 2.250 58.196 56.048 -0.169 0.000 1.319 661 H CB -0.141 29.513 29.762 -0.181 0.000 1.379 661 H HN 0.118 nan 8.280 nan 0.000 0.501 662 M N 0.168 119.460 119.600 -0.513 0.000 2.073 662 M HA -0.227 4.059 4.480 -0.324 0.000 0.258 662 M C 2.240 178.490 176.300 -0.083 0.000 1.070 662 M CA 2.288 57.370 55.300 -0.363 0.000 1.103 662 M CB -0.232 32.185 32.600 -0.306 0.000 1.321 662 M HN 0.452 nan 8.290 nan 0.000 0.405 663 E N 0.010 120.155 120.200 -0.092 0.000 2.070 663 E HA -0.228 3.928 4.350 -0.324 0.000 0.197 663 E C 1.726 178.319 176.600 -0.011 0.000 1.004 663 E CA 1.442 57.824 56.400 -0.031 0.000 0.805 663 E CB -0.243 29.432 29.700 -0.042 0.000 0.744 663 E HN 0.493 nan 8.360 nan 0.000 0.451 664 N N 0.706 119.368 118.700 -0.063 0.000 2.069 664 N HA -0.163 4.383 4.740 -0.324 0.000 0.191 664 N C 1.666 177.126 175.510 -0.084 0.000 1.031 664 N CA 1.009 54.030 53.050 -0.049 0.000 0.852 664 N CB -0.201 38.277 38.487 -0.015 0.000 1.018 664 N HN 0.197 nan 8.380 nan 0.000 0.423 665 E N 0.171 120.247 120.200 -0.206 0.000 2.106 665 E HA -0.131 4.025 4.350 -0.324 0.000 0.192 665 E C 1.936 178.397 176.600 -0.232 0.000 0.984 665 E CA 0.658 56.897 56.400 -0.268 0.000 0.806 665 E CB -0.414 29.009 29.700 -0.461 0.000 0.750 665 E HN 0.490 nan 8.360 nan 0.000 0.458 666 Y N 1.093 121.297 120.300 -0.159 0.000 2.181 666 Y HA -0.174 4.182 4.550 -0.324 0.000 0.288 666 Y C 2.705 178.554 175.900 -0.084 0.000 1.146 666 Y CA 1.731 59.769 58.100 -0.105 0.000 1.164 666 Y CB -0.148 38.258 38.460 -0.090 0.000 0.982 666 Y HN -0.032 nan 8.280 nan 0.000 0.515 667 R N -0.264 120.266 120.500 0.051 0.000 2.090 667 R HA -0.122 4.024 4.340 -0.324 0.000 0.228 667 R C 2.108 178.398 176.300 -0.017 0.000 1.110 667 R CA 1.688 57.798 56.100 0.017 0.000 0.973 667 R CB -0.465 29.843 30.300 0.014 0.000 0.869 667 R HN 0.557 nan 8.270 nan 0.000 0.440 668 C N -2.213 117.064 119.300 -0.038 0.000 2.935 668 C HA 0.426 4.692 4.460 -0.324 0.000 0.308 668 C C 2.121 177.073 174.990 -0.062 0.000 1.263 668 C CA -0.446 58.551 59.018 -0.035 0.000 1.738 668 C CB -0.055 27.681 27.740 -0.007 0.000 2.237 668 C HN 0.409 nan 8.230 nan 0.000 0.600 669 R N 0.169 120.601 120.500 -0.113 0.000 2.453 669 R HA 0.325 4.471 4.340 -0.324 0.000 0.233 669 R C 1.596 177.786 176.300 -0.183 0.000 0.895 669 R CA 0.923 56.938 56.100 -0.142 0.000 1.028 669 R CB 0.498 30.692 30.300 -0.177 0.000 1.255 669 R HN 0.659 nan 8.270 nan 0.000 0.571 670 G N -0.094 108.578 108.800 -0.213 0.000 2.157 670 G HA2 -0.171 3.595 3.960 -0.324 0.000 0.248 670 G HA3 -0.171 3.595 3.960 -0.324 0.000 0.248 670 G C 0.162 174.801 174.900 -0.435 0.000 0.979 670 G CA 0.054 45.007 45.100 -0.245 0.000 0.650 670 G HN 0.793 nan 8.290 nan 0.000 0.529 671 G N -2.311 106.062 108.800 -0.712 0.000 2.341 671 G HA2 0.533 4.299 3.960 -0.324 0.000 0.293 671 G HA3 0.533 4.299 3.960 -0.324 0.000 0.293 671 G C -0.942 173.477 174.900 -0.802 0.000 1.298 671 G CA 0.445 44.754 45.100 -1.318 0.000 0.868 671 G HN 1.876 nan 8.290 nan 0.000 0.540 672 C N 2.034 121.008 119.300 -0.543 0.000 2.833 672 C HA 0.712 4.977 4.460 -0.324 0.000 0.383 672 C C -2.582 172.310 174.990 -0.164 0.000 1.058 672 C CA -1.101 57.766 59.018 -0.252 0.000 1.259 672 C CB 1.007 28.623 27.740 -0.208 0.000 1.726 672 C HN 0.706 nan 8.230 nan 0.000 0.484 673 P HA 0.482 nan 4.420 nan 0.000 0.276 673 P C -0.727 176.468 177.300 -0.176 0.000 1.230 673 P CA 0.412 63.121 63.100 -0.652 0.000 0.776 673 P CB 1.298 32.385 31.700 -1.022 0.000 0.888 674 A N 2.027 124.818 122.820 -0.048 0.000 2.517 674 A HA 0.436 4.561 4.320 -0.324 0.000 0.297 674 A C -1.367 176.285 177.584 0.114 0.000 1.050 674 A CA -0.520 51.584 52.037 0.112 0.000 0.694 674 A CB 1.278 20.476 19.000 0.330 0.000 1.277 674 A HN 0.453 nan 8.150 nan 0.000 0.400 675 D N 1.849 122.309 120.400 0.100 0.000 2.473 675 D HA 0.160 4.606 4.640 -0.324 0.000 0.226 675 D C 0.752 177.207 176.300 0.257 0.000 1.089 675 D CA -0.527 53.567 54.000 0.156 0.000 0.883 675 D CB 0.341 41.184 40.800 0.072 0.000 1.029 675 D HN 0.598 nan 8.370 nan 0.000 0.517 676 W N 4.021 125.371 121.300 0.083 0.000 2.325 676 W HA -0.252 4.214 4.660 -0.323 0.000 0.299 676 W C 1.500 178.065 176.519 0.077 0.000 1.215 676 W CA 1.098 58.480 57.345 0.062 0.000 1.244 676 W CB 0.138 29.612 29.460 0.024 0.000 1.140 676 W HN 0.290 nan 8.180 nan 0.000 0.523 677 V N -0.336 119.906 119.914 0.547 0.000 2.392 677 V HA -0.321 3.605 4.120 -0.324 0.000 0.249 677 V C 1.556 177.774 176.094 0.206 0.000 1.059 677 V CA 2.156 64.718 62.300 0.437 0.000 1.051 677 V CB -0.934 31.142 31.823 0.421 0.000 0.658 677 V HN 0.311 nan 8.190 nan 0.000 0.455 678 W N -1.382 119.922 121.300 0.007 0.000 2.704 678 W HA 0.217 4.682 4.660 -0.325 0.000 0.266 678 W C 2.184 178.611 176.519 -0.153 0.000 1.266 678 W CA -0.019 57.295 57.345 -0.051 0.000 1.377 678 W CB -0.128 29.325 29.460 -0.011 0.000 1.082 678 W HN 0.086 nan 8.180 nan 0.000 0.608 679 I N -0.135 120.417 120.570 -0.031 0.000 2.286 679 I HA -0.092 3.884 4.170 -0.324 0.000 0.245 679 I C 0.685 176.620 176.117 -0.304 0.000 1.104 679 I CA 0.809 61.966 61.300 -0.237 0.000 1.397 679 I CB -1.585 36.202 38.000 -0.356 0.000 1.072 679 I HN -0.417 nan 8.210 nan 0.000 0.417 680 V N 4.463 124.099 119.914 -0.464 0.000 2.458 680 V HA 0.035 3.960 4.120 -0.324 0.000 0.287 680 V C -1.809 174.109 176.094 -0.294 0.000 1.009 680 V CA -0.917 61.090 62.300 -0.490 0.000 1.091 680 V CB -0.288 30.969 31.823 -0.943 0.000 0.960 680 V HN 0.150 nan 8.190 nan 0.000 0.476 681 P HA 0.128 nan 4.420 nan 0.000 0.270 681 P C -1.962 175.210 177.300 -0.213 0.000 1.227 681 P CA -1.174 61.806 63.100 -0.199 0.000 0.788 681 P CB -0.004 31.582 31.700 -0.189 0.000 0.926 682 P HA 0.082 nan 4.420 nan 0.000 0.255 682 P C -0.049 177.137 177.300 -0.189 0.000 1.248 682 P CA 0.833 63.817 63.100 -0.194 0.000 0.807 682 P CB 0.099 31.681 31.700 -0.196 0.000 1.150 683 M N -4.387 115.061 119.600 -0.253 0.000 2.619 683 M HA 0.562 4.847 4.480 -0.324 0.000 0.297 683 M C -0.162 176.018 176.300 -0.200 0.000 1.229 683 M CA -0.660 54.506 55.300 -0.224 0.000 0.860 683 M CB 1.953 34.402 32.600 -0.253 0.000 1.741 683 M HN -0.380 nan 8.290 nan 0.000 0.462 684 S N 0.525 116.164 115.700 -0.102 0.000 3.581 684 S HA -0.176 4.099 4.470 -0.324 0.000 0.354 684 S C 1.103 175.672 174.600 -0.052 0.000 1.059 684 S CA 0.794 58.976 58.200 -0.030 0.000 1.060 684 S CB -1.904 61.356 63.200 0.099 0.000 0.908 684 S HN 1.188 nan 8.310 nan 0.000 0.475 685 G N 2.175 110.914 108.800 -0.103 0.000 2.553 685 G HA2 -0.321 3.444 3.960 -0.324 0.000 0.218 685 G HA3 -0.321 3.444 3.960 -0.324 0.000 0.218 685 G C 1.461 176.229 174.900 -0.221 0.000 1.195 685 G CA 1.548 46.595 45.100 -0.088 0.000 0.779 685 G HN 1.257 nan 8.290 nan 0.000 0.577 686 S N 0.635 115.942 115.700 -0.655 0.000 2.561 686 S HA 0.050 4.326 4.470 -0.324 0.000 0.225 686 S C 2.095 176.605 174.600 -0.151 0.000 0.977 686 S CA 0.927 58.528 58.200 -0.999 0.000 0.926 686 S CB -0.379 62.076 63.200 -1.241 0.000 0.769 686 S HN 0.732 nan 8.310 nan 0.000 0.533 687 I N 0.606 121.163 120.570 -0.022 0.000 3.883 687 I HA 0.266 4.242 4.170 -0.324 0.000 0.326 687 I C 0.426 176.674 176.117 0.218 0.000 1.283 687 I CA -0.315 61.063 61.300 0.130 0.000 1.161 687 I CB -0.451 37.623 38.000 0.124 0.000 1.012 687 I HN 0.200 nan 8.210 nan 0.000 0.421 688 T N -1.612 113.062 114.554 0.200 0.000 2.895 688 T HA 0.462 4.618 4.350 -0.324 0.000 0.283 688 T C -1.649 173.222 174.700 0.286 0.000 1.014 688 T CA -1.928 60.307 62.100 0.225 0.000 1.037 688 T CB 1.771 70.724 68.868 0.143 0.000 1.006 688 T HN -0.100 nan 8.240 nan 0.000 0.468 689 P HA -0.048 nan 4.420 nan 0.000 0.221 689 P C 1.829 179.336 177.300 0.345 0.000 1.150 689 P CA 0.783 64.081 63.100 0.331 0.000 0.800 689 P CB -0.326 31.509 31.700 0.224 0.000 0.787 690 V N -3.419 116.645 119.914 0.250 0.000 2.594 690 V HA -0.223 3.703 4.120 -0.324 0.000 0.253 690 V C 2.356 178.532 176.094 0.136 0.000 1.069 690 V CA 1.310 63.721 62.300 0.184 0.000 1.082 690 V CB -2.313 29.548 31.823 0.063 0.000 0.680 690 V HN -0.110 nan 8.190 nan 0.000 0.469 691 F N 1.845 121.779 119.950 -0.027 0.000 2.126 691 F HA -0.195 4.138 4.527 -0.324 0.000 0.299 691 F C 2.489 178.421 175.800 0.220 0.000 1.096 691 F CA 2.356 60.350 58.000 -0.009 0.000 1.255 691 F CB -0.287 38.598 39.000 -0.192 0.000 0.997 691 F HN 0.283 nan 8.300 nan 0.000 0.479 692 H N -1.134 118.253 119.070 0.528 0.000 2.539 692 H HA 0.086 4.447 4.556 -0.324 0.000 0.267 692 H C 0.300 175.868 175.328 0.400 0.000 0.982 692 H CA 0.214 56.532 56.048 0.450 0.000 1.146 692 H CB -0.142 29.873 29.762 0.422 0.000 1.382 692 H HN 0.247 nan 8.280 nan 0.000 0.577 693 Q N 2.091 122.165 119.800 0.456 0.000 2.340 693 Q HA 0.142 4.288 4.340 -0.324 0.000 0.259 693 Q C -0.602 175.622 176.000 0.373 0.000 0.964 693 Q CA -0.395 55.623 55.803 0.358 0.000 0.900 693 Q CB 0.692 29.613 28.738 0.305 0.000 1.228 693 Q HN 0.243 nan 8.270 nan 0.000 0.449 694 E N 3.513 123.884 120.200 0.285 0.000 2.392 694 E HA 0.212 4.368 4.350 -0.324 0.000 0.264 694 E C -0.494 176.233 176.600 0.211 0.000 1.024 694 E CA 0.404 56.933 56.400 0.215 0.000 0.903 694 E CB 0.748 30.555 29.700 0.177 0.000 0.963 694 E HN 0.591 nan 8.360 nan 0.000 0.432 695 M N 2.387 122.122 119.600 0.224 0.000 2.501 695 M HA 0.389 4.675 4.480 -0.324 0.000 0.293 695 M C -1.096 175.322 176.300 0.196 0.000 1.192 695 M CA -0.646 54.801 55.300 0.245 0.000 0.886 695 M CB 1.798 34.594 32.600 0.327 0.000 1.710 695 M HN 0.236 nan 8.290 nan 0.000 0.457 696 L N 1.885 123.239 121.223 0.219 0.000 2.322 696 L HA 0.513 4.659 4.340 -0.324 0.000 0.281 696 L C -0.439 176.546 176.870 0.192 0.000 1.014 696 L CA -0.422 54.556 54.840 0.230 0.000 0.815 696 L CB 1.535 43.785 42.059 0.318 0.000 1.247 696 L HN 0.707 nan 8.230 nan 0.000 0.421 697 N N 2.984 121.788 118.700 0.172 0.000 2.400 697 N HA 0.542 5.088 4.740 -0.324 0.000 0.288 697 N C -1.677 173.941 175.510 0.179 0.000 1.024 697 N CA -0.361 52.730 53.050 0.068 0.000 0.894 697 N CB 1.442 39.971 38.487 0.071 0.000 1.173 697 N HN 0.496 nan 8.380 nan 0.000 0.487 698 Y N 0.162 120.488 120.300 0.044 0.000 2.689 698 Y HA 0.506 4.862 4.550 -0.323 0.000 0.333 698 Y C -1.350 174.561 175.900 0.018 0.000 1.208 698 Y CA -1.308 56.814 58.100 0.037 0.000 1.055 698 Y CB 0.927 39.421 38.460 0.057 0.000 1.304 698 Y HN 0.159 nan 8.280 nan 0.000 0.455 699 R N 2.290 122.912 120.500 0.203 0.000 2.320 699 R HA 0.553 4.699 4.340 -0.324 0.000 0.319 699 R C -1.490 174.874 176.300 0.107 0.000 0.969 699 R CA -0.559 55.591 56.100 0.083 0.000 0.857 699 R CB 1.478 31.814 30.300 0.060 0.000 1.160 699 R HN 0.719 nan 8.270 nan 0.000 0.491 700 L N 0.970 122.230 121.223 0.062 0.000 2.334 700 L HA 0.496 4.642 4.340 -0.324 0.000 0.272 700 L C 0.609 177.488 176.870 0.015 0.000 1.020 700 L CA -0.640 54.237 54.840 0.062 0.000 0.812 700 L CB 2.134 44.227 42.059 0.057 0.000 1.264 700 L HN 0.387 nan 8.230 nan 0.000 0.439 701 T N 1.748 116.320 114.554 0.030 0.000 2.888 701 T HA 0.526 4.682 4.350 -0.324 0.000 0.284 701 T C -2.554 172.184 174.700 0.062 0.000 1.017 701 T CA -1.784 60.326 62.100 0.017 0.000 1.022 701 T CB 1.806 70.687 68.868 0.022 0.000 1.013 701 T HN 0.223 nan 8.240 nan 0.000 0.465 702 P HA 0.268 nan 4.420 nan 0.000 0.268 702 P C -1.181 176.027 177.300 -0.154 0.000 1.208 702 P CA -0.135 62.921 63.100 -0.074 0.000 0.777 702 P CB 0.501 32.151 31.700 -0.083 0.000 0.875 703 S N 0.199 115.756 115.700 -0.240 0.000 2.596 703 S HA 0.663 4.938 4.470 -0.324 0.000 0.270 703 S C -1.214 173.141 174.600 -0.410 0.000 1.155 703 S CA -0.841 57.200 58.200 -0.265 0.000 0.827 703 S CB 0.759 63.884 63.200 -0.126 0.000 1.130 703 S HN 0.130 nan 8.310 nan 0.000 0.467 704 F N 1.157 121.024 119.950 -0.137 0.000 2.404 704 F HA 0.660 4.992 4.527 -0.325 0.000 0.339 704 F C 0.903 176.584 175.800 -0.199 0.000 1.105 704 F CA -0.260 57.648 58.000 -0.154 0.000 1.087 704 F CB 1.244 40.117 39.000 -0.212 0.000 1.143 704 F HN 0.474 nan 8.300 nan 0.000 0.491 705 E N 1.691 121.898 120.200 0.012 0.000 2.369 705 E HA 0.272 4.428 4.350 -0.324 0.000 0.270 705 E C -1.305 175.236 176.600 -0.099 0.000 0.909 705 E CA -0.918 55.421 56.400 -0.101 0.000 0.775 705 E CB 2.101 31.789 29.700 -0.020 0.000 1.270 705 E HN 0.468 nan 8.360 nan 0.000 0.445 706 Y N 0.958 121.273 120.300 0.026 0.000 2.314 706 Y HA 0.167 4.522 4.550 -0.325 0.000 0.334 706 Y C 1.076 176.970 175.900 -0.009 0.000 1.266 706 Y CA -0.017 58.086 58.100 0.006 0.000 1.391 706 Y CB 0.882 39.334 38.460 -0.013 0.000 1.306 706 Y HN 0.292 nan 8.280 nan 0.000 0.558 707 Q N 0.809 120.697 119.800 0.148 0.000 2.435 707 Q HA 0.540 4.686 4.340 -0.324 0.000 0.282 707 Q C -3.153 172.814 176.000 -0.054 0.000 1.020 707 Q CA -2.452 53.370 55.803 0.032 0.000 0.820 707 Q CB 1.772 30.519 28.738 0.015 0.000 1.436 707 Q HN 0.282 nan 8.270 nan 0.000 0.395 708 P HA 0.096 nan 4.420 nan 0.000 0.268 708 P C -0.830 176.262 177.300 -0.347 0.000 1.205 708 P CA -0.021 62.960 63.100 -0.198 0.000 0.771 708 P CB 0.348 31.943 31.700 -0.174 0.000 0.858 709 D N 3.956 124.036 120.400 -0.534 0.000 2.525 709 D HA -0.050 4.396 4.640 -0.324 0.000 0.235 709 D C -1.275 174.401 176.300 -1.039 0.000 1.137 709 D CA -0.636 52.768 54.000 -0.994 0.000 0.868 709 D CB 0.156 39.941 40.800 -1.691 0.000 1.180 709 D HN 0.229 nan 8.370 nan 0.000 0.465 710 P HA -0.138 nan 4.420 nan 0.000 0.216 710 P C 1.347 178.168 177.300 -0.799 0.000 1.150 710 P CA 1.224 63.767 63.100 -0.930 0.000 0.837 710 P CB -0.053 30.723 31.700 -1.540 0.000 0.786 711 W N -0.388 120.461 121.300 -0.751 0.000 2.436 711 W HA 0.027 4.490 4.660 -0.329 0.000 0.284 711 W C 1.297 177.796 176.519 -0.033 0.000 1.225 711 W CA 0.533 57.691 57.345 -0.313 0.000 1.271 711 W CB -2.201 27.218 29.460 -0.069 0.000 1.114 711 W HN -0.174 nan 8.180 nan 0.000 0.559 712 N N 0.351 118.902 118.700 -0.249 0.000 2.520 712 N HA -0.054 4.491 4.740 -0.324 0.000 0.185 712 N C 0.952 176.426 175.510 -0.060 0.000 1.068 712 N CA 1.777 54.774 53.050 -0.090 0.000 0.911 712 N CB -0.137 38.220 38.487 -0.216 0.000 0.961 712 N HN 0.352 nan 8.380 nan 0.000 0.446 713 T N -1.872 112.623 114.554 -0.099 0.000 3.115 713 T HA -0.007 4.149 4.350 -0.324 0.000 0.256 713 T C 0.275 174.959 174.700 -0.025 0.000 0.970 713 T CA -0.309 61.748 62.100 -0.071 0.000 1.010 713 T CB 0.204 68.998 68.868 -0.123 0.000 1.151 713 T HN 0.224 nan 8.240 nan 0.000 0.479 714 H N 3.265 122.262 119.070 -0.121 0.000 2.928 714 H HA 0.323 4.688 4.556 -0.318 0.000 0.338 714 H C -0.280 174.982 175.328 -0.111 0.000 1.047 714 H CA -0.086 55.890 56.048 -0.121 0.000 1.435 714 H CB 0.438 30.129 29.762 -0.118 0.000 1.428 714 H HN 0.071 nan 8.280 nan 0.000 0.590 715 V N 3.689 123.141 119.914 -0.771 0.000 2.350 715 V HA 0.257 4.183 4.120 -0.324 0.000 0.276 715 V C -0.018 175.711 176.094 -0.608 0.000 1.028 715 V CA -1.183 60.835 62.300 -0.470 0.000 0.860 715 V CB -0.078 31.630 31.823 -0.192 0.000 0.990 715 V HN 0.701 nan 8.190 nan 0.000 0.453 716 W N 0.000 121.219 121.300 -0.135 0.000 2.388 716 W HA 0.000 4.460 4.660 -0.333 0.000 0.303 716 W CA 0.000 57.370 57.345 0.042 0.000 1.226 716 W CB 0.000 29.526 29.460 0.111 0.000 1.126 716 W HN 0.000 nan 8.180 nan 0.000 0.535