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 1zzq_1_B DATA FIRST_RESID 299 DATA SEQUENCE RFLKVKNWET DVVLTDTLHL KSTLETGCTE HICMGSIMLP XXXXXXXXXV DATA SEQUENCE RTKDQLFPLA KEFLDQYYSS IKRFGSKAHM DRLEEVNKEI ESTSTYQLKD DATA SEQUENCE TELIYGAKHA WRNASRCVGR IQWSKLQVFD ARDCTTAHGM FNYICNHVKY DATA SEQUENCE ATNKGNLRSA ITIFPQRTDG KHDFRVWNSQ LIRYAGYKQP DGSTLGDPAN DATA SEQUENCE VQFTEICIQQ GWKAPRGRFD VLPLLLQANG NDPELFQIPP ELVLEVPIRH DATA SEQUENCE PKFDWFKDLG LKWYGLPAVS NMLLEIGGLE FSACPFSGWY MGTEIGVRNY DATA SEQUENCE CDNSRYNILE EVAKKMDLDM RKTSSLWKDQ ALVEINIAVL YSFQSDKVTI DATA SEQUENCE VDHHSATESF IKHMENEYRC RGGCPADWVW IVPPMSGSIT PVFHQEMLNY DATA SEQUENCE RLTPSFEYQP DPWNTHVWK 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 0.000 176.249 176.300 -0.085 0.000 0.893 299 R CA 0.000 56.097 56.100 -0.005 0.000 0.921 299 R CB 0.000 30.347 30.300 0.078 0.000 0.687 300 F N 4.008 124.019 119.950 0.101 0.000 2.480 300 F HA 0.572 5.101 4.527 0.004 0.000 0.329 300 F C -0.084 175.755 175.800 0.064 0.000 1.091 300 F CA -0.680 57.386 58.000 0.111 0.000 0.972 300 F CB 1.748 40.784 39.000 0.059 0.000 1.150 300 F HN 0.141 nan 8.300 nan 0.000 0.467 301 L N 4.178 125.516 121.223 0.193 0.000 2.356 301 L HA 0.473 4.815 4.340 0.004 0.000 0.277 301 L C -0.509 176.429 176.870 0.112 0.000 0.996 301 L CA -1.006 53.863 54.840 0.049 0.000 0.822 301 L CB 1.683 43.627 42.059 -0.192 0.000 1.256 301 L HN 0.435 nan 8.230 nan 0.000 0.413 302 K N 2.751 123.199 120.400 0.081 0.000 2.143 302 K HA 0.595 4.918 4.320 0.004 0.000 0.272 302 K C -0.837 175.791 176.600 0.046 0.000 1.001 302 K CA -0.577 55.746 56.287 0.061 0.000 0.915 302 K CB 2.677 35.190 32.500 0.022 0.000 1.047 302 K HN 0.220 nan 8.250 nan 0.000 0.458 303 V N 2.803 122.725 119.914 0.013 0.000 2.588 303 V HA 0.325 4.448 4.120 0.004 0.000 0.304 303 V C -0.426 175.619 176.094 -0.082 0.000 1.042 303 V CA -0.834 61.466 62.300 0.000 0.000 0.877 303 V CB 2.119 33.955 31.823 0.022 0.000 0.996 303 V HN 0.677 nan 8.190 nan 0.000 0.425 304 K N 4.172 124.529 120.400 -0.071 0.000 2.316 304 K HA 0.465 4.788 4.320 0.004 0.000 0.251 304 K C -0.771 175.741 176.600 -0.146 0.000 0.934 304 K CA -0.727 55.439 56.287 -0.202 0.000 0.802 304 K CB 1.653 33.900 32.500 -0.423 0.000 1.171 304 K HN 0.665 nan 8.250 nan 0.000 0.426 305 N N 3.958 122.567 118.700 -0.152 0.000 2.437 305 N HA 0.099 4.842 4.740 0.004 0.000 0.259 305 N C -0.349 175.136 175.510 -0.042 0.000 0.983 305 N CA -0.352 52.711 53.050 0.021 0.000 0.937 305 N CB 0.469 38.980 38.487 0.040 0.000 1.122 305 N HN 0.669 nan 8.380 nan 0.000 0.499 306 W N 2.068 123.444 121.300 0.128 0.000 2.961 306 W HA 0.099 4.761 4.660 0.003 0.000 0.240 306 W C 1.958 178.530 176.519 0.089 0.000 1.305 306 W CA -0.134 57.281 57.345 0.117 0.000 1.465 306 W CB 0.276 29.828 29.460 0.153 0.000 1.135 306 W HN 0.667 nan 8.180 nan 0.000 0.688 307 E N -0.202 120.122 120.200 0.207 0.000 2.201 307 E HA -0.096 4.256 4.350 0.004 0.000 0.193 307 E C 1.858 178.467 176.600 0.015 0.000 0.957 307 E CA 1.634 58.056 56.400 0.037 0.000 0.858 307 E CB 0.090 29.724 29.700 -0.110 0.000 0.816 307 E HN 0.194 nan 8.360 nan 0.000 0.475 308 T N -2.647 111.915 114.554 0.013 0.000 3.001 308 T HA 0.137 4.490 4.350 0.004 0.000 0.251 308 T C 0.279 174.948 174.700 -0.052 0.000 1.040 308 T CA 0.394 62.484 62.100 -0.017 0.000 0.985 308 T CB 0.286 69.147 68.868 -0.012 0.000 1.011 308 T HN 0.022 nan 8.240 nan 0.000 0.509 309 D N 0.237 120.583 120.400 -0.091 0.000 3.077 309 D HA -0.122 4.521 4.640 0.004 0.000 0.217 309 D C -0.164 176.044 176.300 -0.153 0.000 1.162 309 D CA 0.500 54.402 54.000 -0.163 0.000 0.943 309 D CB -1.995 38.729 40.800 -0.127 0.000 1.122 309 D HN 0.454 nan 8.370 nan 0.000 0.413 310 V N 0.826 120.669 119.914 -0.119 0.000 2.529 310 V HA 0.179 4.301 4.120 0.004 0.000 0.292 310 V C 0.909 176.912 176.094 -0.151 0.000 1.028 310 V CA -0.098 62.134 62.300 -0.114 0.000 1.074 310 V CB 1.593 33.361 31.823 -0.090 0.000 0.958 310 V HN -0.043 nan 8.190 nan 0.000 0.481 311 V N 7.121 126.948 119.914 -0.145 0.000 2.459 311 V HA 0.506 4.629 4.120 0.004 0.000 0.295 311 V C -0.070 175.936 176.094 -0.147 0.000 1.029 311 V CA -0.498 61.710 62.300 -0.153 0.000 0.874 311 V CB 1.625 33.367 31.823 -0.135 0.000 0.985 311 V HN 0.619 nan 8.190 nan 0.000 0.438 312 L N 3.353 124.457 121.223 -0.198 0.000 2.330 312 L HA 0.702 5.045 4.340 0.004 0.000 0.271 312 L C -0.006 176.838 176.870 -0.044 0.000 1.013 312 L CA -0.452 54.244 54.840 -0.241 0.000 0.816 312 L CB 2.372 43.979 42.059 -0.753 0.000 1.287 312 L HN 0.524 nan 8.230 nan 0.000 0.435 313 T N 0.097 114.739 114.554 0.146 0.000 2.792 313 T HA 0.232 4.585 4.350 0.004 0.000 0.280 313 T C -0.899 174.061 174.700 0.434 0.000 0.990 313 T CA -0.466 61.797 62.100 0.271 0.000 0.960 313 T CB 1.481 70.490 68.868 0.235 0.000 0.939 313 T HN 0.445 nan 8.240 nan 0.000 0.439 314 D N 2.036 122.666 120.400 0.383 0.000 2.256 314 D HA 0.290 4.933 4.640 0.004 0.000 0.240 314 D C 0.705 177.136 176.300 0.219 0.000 1.062 314 D CA -0.409 53.752 54.000 0.268 0.000 0.832 314 D CB 1.701 42.657 40.800 0.260 0.000 1.135 314 D HN 0.628 nan 8.370 nan 0.000 0.484 315 T N 0.926 115.520 114.554 0.066 0.000 2.958 315 T HA 0.060 4.412 4.350 0.004 0.000 0.256 315 T C 2.013 176.562 174.700 -0.253 0.000 0.983 315 T CA -0.293 61.717 62.100 -0.149 0.000 0.924 315 T CB 0.057 68.776 68.868 -0.249 0.000 1.136 315 T HN 0.340 nan 8.240 nan 0.000 0.506 316 L N 2.431 123.571 121.223 -0.137 0.000 2.079 316 L HA -0.168 4.174 4.340 0.004 0.000 0.210 316 L C 3.035 179.696 176.870 -0.348 0.000 1.081 316 L CA 2.108 56.853 54.840 -0.160 0.000 0.752 316 L CB -0.512 41.533 42.059 -0.023 0.000 0.896 316 L HN 0.573 nan 8.230 nan 0.000 0.433 317 H N -0.434 118.246 119.070 -0.650 0.000 2.489 317 H HA -0.201 4.358 4.556 0.004 0.000 0.295 317 H C 1.991 176.982 175.328 -0.561 0.000 1.082 317 H CA 1.153 56.508 56.048 -1.154 0.000 1.295 317 H CB -0.836 28.294 29.762 -1.053 0.000 1.380 317 H HN 0.412 nan 8.280 nan 0.000 0.548 318 L N 0.442 121.060 121.223 -1.009 0.000 2.265 318 L HA -0.107 4.235 4.340 0.004 0.000 0.215 318 L C 2.032 178.684 176.870 -0.364 0.000 1.117 318 L CA 1.294 55.732 54.840 -0.671 0.000 0.782 318 L CB -0.246 41.458 42.059 -0.592 0.000 0.914 318 L HN 0.189 nan 8.230 nan 0.000 0.441 319 K N -0.482 119.733 120.400 -0.308 0.000 2.437 319 K HA 0.070 4.393 4.320 0.004 0.000 0.198 319 K C 0.736 177.268 176.600 -0.113 0.000 1.024 319 K CA -0.168 56.016 56.287 -0.172 0.000 1.148 319 K CB 0.408 32.831 32.500 -0.128 0.000 0.860 319 K HN 0.032 nan 8.250 nan 0.000 0.515 320 S N 0.531 116.139 115.700 -0.153 0.000 2.510 320 S HA 0.022 4.494 4.470 0.004 0.000 0.279 320 S C 0.984 175.565 174.600 -0.032 0.000 1.284 320 S CA -0.113 58.056 58.200 -0.052 0.000 1.059 320 S CB 1.107 64.265 63.200 -0.070 0.000 0.901 320 S HN 0.248 nan 8.310 nan 0.000 0.491 321 T N 5.077 119.632 114.554 0.001 0.000 3.111 321 T HA 0.294 4.646 4.350 0.004 0.000 0.236 321 T C 0.712 175.419 174.700 0.011 0.000 0.984 321 T CA 0.003 62.102 62.100 -0.001 0.000 1.195 321 T CB -0.484 68.385 68.868 0.002 0.000 0.929 321 T HN 0.627 nan 8.240 nan 0.000 0.431 322 L N 2.344 123.579 121.223 0.020 0.000 2.492 322 L HA 0.273 4.615 4.340 0.004 0.000 0.280 322 L C 0.571 177.458 176.870 0.029 0.000 1.240 322 L CA -0.061 54.791 54.840 0.020 0.000 0.831 322 L CB 0.109 42.178 42.059 0.016 0.000 1.100 322 L HN 0.379 nan 8.230 nan 0.000 0.505 323 E N -0.410 119.806 120.200 0.026 0.000 2.314 323 E HA 0.122 4.475 4.350 0.004 0.000 0.262 323 E C 0.523 177.145 176.600 0.037 0.000 1.093 323 E CA 0.125 56.544 56.400 0.030 0.000 0.908 323 E CB 1.252 30.967 29.700 0.025 0.000 1.091 323 E HN 0.736 nan 8.360 nan 0.000 0.425 324 T N -2.037 112.542 114.554 0.042 0.000 3.015 324 T HA 0.264 4.617 4.350 0.004 0.000 0.250 324 T C 1.330 176.055 174.700 0.042 0.000 1.057 324 T CA 0.458 62.586 62.100 0.046 0.000 1.066 324 T CB 0.365 69.268 68.868 0.058 0.000 0.959 324 T HN 0.741 nan 8.240 nan 0.000 0.488 325 G N 0.409 109.232 108.800 0.039 0.000 2.238 325 G HA2 -0.208 3.755 3.960 0.004 0.000 0.217 325 G HA3 -0.208 3.755 3.960 0.004 0.000 0.217 325 G C 0.271 175.194 174.900 0.040 0.000 0.996 325 G CA -0.227 44.897 45.100 0.040 0.000 0.632 325 G HN 0.747 nan 8.290 nan 0.000 0.503 326 C N 1.666 120.989 119.300 0.039 0.000 2.422 326 C HA 0.900 5.362 4.460 0.004 0.000 0.364 326 C C 1.000 176.007 174.990 0.028 0.000 1.251 326 C CA 0.540 59.579 59.018 0.035 0.000 2.441 326 C CB 0.962 28.722 27.740 0.033 0.000 2.393 326 C HN 0.989 nan 8.230 nan 0.000 0.606 327 T N -2.076 112.493 114.554 0.024 0.000 2.864 327 T HA 0.357 4.710 4.350 0.004 0.000 0.289 327 T C 0.411 175.090 174.700 -0.035 0.000 1.082 327 T CA -0.570 61.535 62.100 0.009 0.000 1.009 327 T CB 1.091 69.986 68.868 0.044 0.000 1.234 327 T HN 0.669 nan 8.240 nan 0.000 0.526 328 E N -0.148 119.982 120.200 -0.117 0.000 2.463 328 E HA -0.121 4.232 4.350 0.004 0.000 0.201 328 E C 0.739 177.133 176.600 -0.342 0.000 1.045 328 E CA 0.832 57.090 56.400 -0.236 0.000 0.872 328 E CB -0.123 29.384 29.700 -0.323 0.000 0.797 328 E HN 0.564 nan 8.360 nan 0.000 0.538 329 H N -0.843 118.233 119.070 0.010 0.000 3.046 329 H HA 0.377 4.936 4.556 0.004 0.000 0.262 329 H C 0.348 175.681 175.328 0.008 0.000 1.044 329 H CA 0.021 56.073 56.048 0.008 0.000 1.209 329 H CB 1.530 31.296 29.762 0.008 0.000 1.507 329 H HN 0.051 nan 8.280 nan 0.000 0.507 330 I N 0.564 121.197 120.570 0.104 0.000 2.722 330 I HA 0.207 4.379 4.170 0.004 0.000 0.292 330 I C -1.171 174.971 176.117 0.043 0.000 1.267 330 I CA -0.740 60.601 61.300 0.069 0.000 1.036 330 I CB 2.252 40.293 38.000 0.068 0.000 1.281 330 I HN 0.027 nan 8.210 nan 0.000 0.423 331 C N 7.752 127.071 119.300 0.032 0.000 2.295 331 C HA 0.541 5.004 4.460 0.004 0.000 0.331 331 C C 0.741 175.752 174.990 0.034 0.000 1.280 331 C CA -0.499 58.535 59.018 0.027 0.000 1.746 331 C CB 0.523 28.270 27.740 0.013 0.000 2.328 331 C HN 0.830 nan 8.230 nan 0.000 0.521 332 M N 4.896 124.521 119.600 0.042 0.000 2.673 332 M HA 0.191 4.674 4.480 0.004 0.000 0.334 332 M C 1.783 178.122 176.300 0.065 0.000 1.211 332 M CA 0.038 55.368 55.300 0.051 0.000 0.962 332 M CB 0.068 32.699 32.600 0.051 0.000 1.343 332 M HN 1.009 nan 8.290 nan 0.000 0.511 333 G N 1.198 110.035 108.800 0.062 0.000 2.499 333 G HA2 -0.211 3.751 3.960 0.004 0.000 0.221 333 G HA3 -0.211 3.751 3.960 0.004 0.000 0.221 333 G C 1.399 176.373 174.900 0.123 0.000 1.109 333 G CA 1.484 46.634 45.100 0.083 0.000 0.749 333 G HN 0.583 nan 8.290 nan 0.000 0.568 334 S N -0.524 115.243 115.700 0.111 0.000 2.554 334 S HA 0.381 4.853 4.470 0.004 0.000 0.226 334 S C 0.554 175.238 174.600 0.140 0.000 0.980 334 S CA -0.646 57.638 58.200 0.140 0.000 0.939 334 S CB 0.177 63.440 63.200 0.105 0.000 0.832 334 S HN -0.006 nan 8.310 nan 0.000 0.486 335 I N 2.708 123.351 120.570 0.121 0.000 2.416 335 I HA 0.230 4.402 4.170 0.004 0.000 0.288 335 I C 1.622 177.825 176.117 0.143 0.000 1.051 335 I CA -0.115 61.249 61.300 0.108 0.000 1.375 335 I CB 0.386 38.433 38.000 0.079 0.000 1.407 335 I HN 0.300 nan 8.210 nan 0.000 0.516 336 M N 5.787 125.475 119.600 0.147 0.000 2.086 336 M HA -0.064 4.419 4.480 0.004 0.000 0.261 336 M C 0.382 176.749 176.300 0.112 0.000 1.067 336 M CA 1.802 57.211 55.300 0.182 0.000 1.116 336 M CB -0.022 32.669 32.600 0.151 0.000 1.348 336 M HN 0.393 nan 8.290 nan 0.000 0.407 337 L N 1.385 122.640 121.223 0.055 0.000 2.495 337 L HA 0.368 4.710 4.340 0.004 0.000 0.248 337 L C -2.031 174.876 176.870 0.062 0.000 1.229 337 L CA -1.437 53.432 54.840 0.049 0.000 0.942 337 L CB -0.096 41.933 42.059 -0.049 0.000 1.242 337 L HN 0.089 nan 8.230 nan 0.000 0.484 349 R N 2.990 123.489 120.500 -0.001 0.000 2.543 349 R HA 0.702 5.044 4.340 0.004 0.000 0.268 349 R C -0.213 176.099 176.300 0.020 0.000 1.067 349 R CA -0.394 55.711 56.100 0.009 0.000 1.142 349 R CB 1.584 31.890 30.300 0.010 0.000 1.110 349 R HN 0.784 nan 8.270 nan 0.000 0.549 350 T N 1.451 116.021 114.554 0.027 0.000 2.928 350 T HA 0.156 4.509 4.350 0.004 0.000 0.284 350 T C 1.070 175.799 174.700 0.047 0.000 1.008 350 T CA -0.701 61.418 62.100 0.032 0.000 1.057 350 T CB 1.472 70.356 68.868 0.027 0.000 1.018 350 T HN 0.411 nan 8.240 nan 0.000 0.493 351 K N 1.086 121.515 120.400 0.048 0.000 2.113 351 K HA -0.200 4.122 4.320 0.004 0.000 0.208 351 K C 1.793 178.437 176.600 0.073 0.000 1.047 351 K CA 1.618 57.943 56.287 0.063 0.000 0.928 351 K CB -0.094 32.431 32.500 0.042 0.000 0.716 351 K HN 0.581 nan 8.250 nan 0.000 0.446 352 D N 1.790 122.221 120.400 0.052 0.000 2.108 352 D HA -0.214 4.428 4.640 0.004 0.000 0.190 352 D C 1.785 178.125 176.300 0.067 0.000 0.995 352 D CA 1.789 55.820 54.000 0.052 0.000 0.834 352 D CB -0.087 40.733 40.800 0.034 0.000 0.967 352 D HN 0.388 nan 8.370 nan 0.000 0.446 353 Q N -0.764 119.069 119.800 0.054 0.000 2.482 353 Q HA 0.025 4.367 4.340 0.004 0.000 0.209 353 Q C 1.734 177.769 176.000 0.059 0.000 0.961 353 Q CA 0.209 56.042 55.803 0.050 0.000 0.945 353 Q CB 0.124 28.883 28.738 0.034 0.000 1.012 353 Q HN 0.340 nan 8.270 nan 0.000 0.515 354 L N -0.635 120.639 121.223 0.085 0.000 2.269 354 L HA 0.177 4.519 4.340 0.004 0.000 0.200 354 L C 1.850 178.778 176.870 0.097 0.000 1.069 354 L CA 0.912 55.812 54.840 0.100 0.000 0.804 354 L CB -0.466 41.670 42.059 0.128 0.000 0.987 354 L HN 0.153 nan 8.230 nan 0.000 0.468 355 F N 2.363 122.314 119.950 0.001 0.000 2.126 355 F HA -0.084 4.445 4.527 0.004 0.000 0.299 355 F C -0.633 175.157 175.800 -0.016 0.000 1.096 355 F CA 1.820 59.796 58.000 -0.039 0.000 1.255 355 F CB -1.372 37.598 39.000 -0.050 0.000 0.997 355 F HN 0.178 nan 8.300 nan 0.000 0.479 356 P HA -0.186 nan 4.420 nan 0.000 0.217 356 P C 2.090 179.318 177.300 -0.121 0.000 1.150 356 P CA 1.633 64.684 63.100 -0.082 0.000 0.832 356 P CB -0.224 31.494 31.700 0.030 0.000 0.787 357 L N -0.701 120.485 121.223 -0.062 0.000 2.141 357 L HA -0.105 4.237 4.340 0.004 0.000 0.209 357 L C 2.769 179.632 176.870 -0.011 0.000 1.094 357 L CA 1.435 56.268 54.840 -0.012 0.000 0.763 357 L CB -1.014 41.057 42.059 0.021 0.000 0.908 357 L HN -0.041 nan 8.230 nan 0.000 0.437 358 A N 0.038 122.778 122.820 -0.134 0.000 1.897 358 A HA -0.217 4.105 4.320 0.004 0.000 0.215 358 A C 2.385 179.837 177.584 -0.221 0.000 1.181 358 A CA 1.650 53.585 52.037 -0.169 0.000 0.620 358 A CB -0.348 18.328 19.000 -0.541 0.000 0.821 358 A HN 0.285 nan 8.150 nan 0.000 0.443 359 K N -0.080 120.014 120.400 -0.511 0.000 2.026 359 K HA -0.197 4.125 4.320 0.004 0.000 0.208 359 K C 1.933 178.486 176.600 -0.079 0.000 1.048 359 K CA 1.713 57.775 56.287 -0.376 0.000 0.929 359 K CB -0.215 32.006 32.500 -0.464 0.000 0.713 359 K HN 0.601 nan 8.250 nan 0.000 0.439 360 E N -0.303 119.876 120.200 -0.035 0.000 2.070 360 E HA -0.232 4.120 4.350 0.004 0.000 0.197 360 E C 1.878 178.537 176.600 0.097 0.000 1.004 360 E CA 1.642 58.069 56.400 0.045 0.000 0.805 360 E CB -0.252 29.477 29.700 0.049 0.000 0.744 360 E HN 0.328 nan 8.360 nan 0.000 0.451 361 F N 1.384 121.341 119.950 0.012 0.000 2.075 361 F HA -0.174 4.356 4.527 0.004 0.000 0.297 361 F C 1.966 177.818 175.800 0.086 0.000 1.113 361 F CA 1.347 59.383 58.000 0.061 0.000 1.218 361 F CB -0.276 38.769 39.000 0.075 0.000 0.984 361 F HN -0.090 nan 8.300 nan 0.000 0.472 362 L N -0.008 121.184 121.223 -0.053 0.000 2.131 362 L HA -0.214 4.129 4.340 0.004 0.000 0.210 362 L C 2.144 179.020 176.870 0.011 0.000 1.092 362 L CA 1.308 56.130 54.840 -0.030 0.000 0.759 362 L CB -0.872 41.291 42.059 0.173 0.000 0.903 362 L HN 0.108 nan 8.230 nan 0.000 0.435 363 D N -0.169 120.271 120.400 0.066 0.000 2.097 363 D HA -0.189 4.454 4.640 0.004 0.000 0.195 363 D C 2.315 178.640 176.300 0.042 0.000 0.989 363 D CA 1.137 55.239 54.000 0.168 0.000 0.827 363 D CB -0.135 40.854 40.800 0.315 0.000 0.966 363 D HN 0.372 nan 8.370 nan 0.000 0.456 364 Q N -0.741 119.014 119.800 -0.075 0.000 2.050 364 Q HA -0.199 4.143 4.340 0.004 0.000 0.202 364 Q C 2.092 177.869 176.000 -0.371 0.000 0.980 364 Q CA 1.221 56.936 55.803 -0.147 0.000 0.840 364 Q CB -0.268 28.423 28.738 -0.079 0.000 0.898 364 Q HN 0.383 nan 8.270 nan 0.000 0.424 365 Y N -0.064 119.756 120.300 -0.801 0.000 2.114 365 Y HA -0.298 4.255 4.550 0.004 0.000 0.284 365 Y C 1.720 177.113 175.900 -0.845 0.000 1.143 365 Y CA 1.604 58.945 58.100 -1.265 0.000 1.135 365 Y CB -0.493 37.155 38.460 -1.352 0.000 0.980 365 Y HN 0.097 nan 8.280 nan 0.000 0.499 366 Y N -0.721 119.135 120.300 -0.740 0.000 2.293 366 Y HA -0.196 4.357 4.550 0.004 0.000 0.291 366 Y C 3.062 178.690 175.900 -0.453 0.000 1.137 366 Y CA 1.739 59.404 58.100 -0.724 0.000 1.202 366 Y CB -0.602 37.289 38.460 -0.949 0.000 0.990 366 Y HN 0.241 nan 8.280 nan 0.000 0.537 367 S N -0.670 114.932 115.700 -0.163 0.000 2.387 367 S HA -0.185 4.288 4.470 0.004 0.000 0.226 367 S C 2.368 176.859 174.600 -0.183 0.000 1.026 367 S CA 1.322 59.477 58.200 -0.075 0.000 0.972 367 S CB -0.648 62.499 63.200 -0.089 0.000 0.814 367 S HN 0.578 nan 8.310 nan 0.000 0.477 368 S N 2.190 117.711 115.700 -0.298 0.000 2.399 368 S HA -0.087 4.385 4.470 0.004 0.000 0.231 368 S C 1.739 176.192 174.600 -0.245 0.000 1.022 368 S CA 1.195 59.267 58.200 -0.215 0.000 0.983 368 S CB -1.015 62.080 63.200 -0.175 0.000 0.803 368 S HN 0.819 nan 8.310 nan 0.000 0.480 369 I N -2.796 117.513 120.570 -0.436 0.000 3.810 369 I HA 0.356 4.529 4.170 0.004 0.000 0.322 369 I C -0.404 175.596 176.117 -0.195 0.000 1.288 369 I CA -0.428 60.665 61.300 -0.344 0.000 1.143 369 I CB -0.231 37.450 38.000 -0.532 0.000 1.012 369 I HN -0.105 nan 8.210 nan 0.000 0.423 370 K N 2.240 122.556 120.400 -0.139 0.000 3.244 370 K HA -0.144 4.178 4.320 0.004 0.000 0.270 370 K C -0.178 176.414 176.600 -0.013 0.000 1.016 370 K CA 0.438 56.694 56.287 -0.053 0.000 0.754 370 K CB -1.602 30.873 32.500 -0.040 0.000 1.326 370 K HN 0.584 nan 8.250 nan 0.000 0.465 371 R N -0.253 120.254 120.500 0.011 0.000 2.582 371 R HA 0.173 4.515 4.340 0.004 0.000 0.453 371 R C -0.105 176.271 176.300 0.127 0.000 0.969 371 R CA -0.487 55.663 56.100 0.083 0.000 1.113 371 R CB -0.060 30.321 30.300 0.135 0.000 1.507 371 R HN 0.173 nan 8.270 nan 0.000 0.587 372 F N 1.234 121.178 119.950 -0.009 0.000 2.543 372 F HA 0.310 4.840 4.527 0.004 0.000 0.375 372 F C 1.434 177.321 175.800 0.146 0.000 1.075 372 F CA 1.796 59.825 58.000 0.048 0.000 1.225 372 F CB 0.755 39.752 39.000 -0.006 0.000 1.099 372 F HN 0.537 nan 8.300 nan 0.000 0.561 373 G N 2.994 111.677 108.800 -0.195 0.000 2.199 373 G HA2 -0.299 3.663 3.960 0.004 0.000 0.254 373 G HA3 -0.299 3.663 3.960 0.004 0.000 0.254 373 G C 0.370 175.194 174.900 -0.127 0.000 0.982 373 G CA 0.253 45.218 45.100 -0.225 0.000 0.632 373 G HN 1.171 nan 8.290 nan 0.000 0.529 374 S N -0.172 115.499 115.700 -0.049 0.000 2.587 374 S HA 0.392 4.864 4.470 0.004 0.000 0.260 374 S C 1.396 175.934 174.600 -0.104 0.000 1.353 374 S CA 0.795 58.969 58.200 -0.042 0.000 0.995 374 S CB 1.547 64.756 63.200 0.015 0.000 0.912 374 S HN 0.562 nan 8.310 nan 0.000 0.568 375 K N 0.748 121.103 120.400 -0.074 0.000 2.097 375 K HA -0.098 4.224 4.320 0.004 0.000 0.206 375 K C 2.255 178.795 176.600 -0.100 0.000 1.049 375 K CA 1.208 57.442 56.287 -0.088 0.000 0.933 375 K CB -0.875 31.595 32.500 -0.051 0.000 0.717 375 K HN 0.763 nan 8.250 nan 0.000 0.442 376 A N 0.834 123.618 122.820 -0.059 0.000 1.908 376 A HA -0.237 4.086 4.320 0.004 0.000 0.218 376 A C 2.027 179.473 177.584 -0.230 0.000 1.181 376 A CA 1.969 53.987 52.037 -0.031 0.000 0.627 376 A CB -0.962 18.104 19.000 0.111 0.000 0.818 376 A HN 0.567 nan 8.150 nan 0.000 0.445 377 H N -0.379 118.310 119.070 -0.636 0.000 2.321 377 H HA -0.062 4.497 4.556 0.004 0.000 0.300 377 H C 1.902 176.841 175.328 -0.649 0.000 1.087 377 H CA 2.165 57.473 56.048 -1.234 0.000 1.319 377 H CB -0.264 28.905 29.762 -0.987 0.000 1.379 377 H HN 0.301 nan 8.280 nan 0.000 0.501 378 M N 0.324 119.642 119.600 -0.469 0.000 2.175 378 M HA -0.103 4.379 4.480 0.004 0.000 0.264 378 M C 1.630 177.795 176.300 -0.225 0.000 1.063 378 M CA 1.188 56.249 55.300 -0.398 0.000 1.119 378 M CB -0.678 31.739 32.600 -0.304 0.000 1.377 378 M HN 0.253 nan 8.290 nan 0.000 0.415 379 D N -0.052 120.250 120.400 -0.162 0.000 2.117 379 D HA -0.157 4.486 4.640 0.004 0.000 0.197 379 D C 2.083 178.352 176.300 -0.052 0.000 0.987 379 D CA 1.131 55.080 54.000 -0.085 0.000 0.829 379 D CB -0.286 40.484 40.800 -0.049 0.000 0.961 379 D HN 0.128 nan 8.370 nan 0.000 0.460 380 R N 0.754 121.220 120.500 -0.056 0.000 2.081 380 R HA -0.022 4.320 4.340 0.004 0.000 0.235 380 R C 2.288 178.607 176.300 0.031 0.000 1.131 380 R CA 0.953 57.070 56.100 0.029 0.000 0.960 380 R CB -0.843 29.523 30.300 0.109 0.000 0.856 380 R HN 0.204 nan 8.270 nan 0.000 0.436 381 L N 0.066 121.276 121.223 -0.021 0.000 2.046 381 L HA -0.142 4.201 4.340 0.004 0.000 0.208 381 L C 2.559 179.491 176.870 0.104 0.000 1.077 381 L CA 1.955 56.830 54.840 0.057 0.000 0.747 381 L CB -0.517 41.534 42.059 -0.014 0.000 0.896 381 L HN 0.419 nan 8.230 nan 0.000 0.432 382 E N 0.241 120.440 120.200 -0.002 0.000 2.072 382 E HA -0.287 4.065 4.350 0.004 0.000 0.191 382 E C 2.069 178.660 176.600 -0.014 0.000 0.985 382 E CA 1.310 57.689 56.400 -0.036 0.000 0.801 382 E CB 0.049 29.712 29.700 -0.062 0.000 0.750 382 E HN 0.425 nan 8.360 nan 0.000 0.452 383 E N -0.061 120.145 120.200 0.009 0.000 2.058 383 E HA -0.197 4.156 4.350 0.004 0.000 0.194 383 E C 2.084 178.712 176.600 0.047 0.000 0.997 383 E CA 1.576 57.992 56.400 0.028 0.000 0.801 383 E CB 0.101 29.829 29.700 0.046 0.000 0.746 383 E HN 0.174 nan 8.360 nan 0.000 0.450 384 V N 1.355 121.307 119.914 0.063 0.000 2.358 384 V HA -0.240 3.882 4.120 0.004 0.000 0.246 384 V C 2.287 178.427 176.094 0.076 0.000 1.047 384 V CA 1.982 64.301 62.300 0.032 0.000 1.035 384 V CB -0.836 30.915 31.823 -0.120 0.000 0.658 384 V HN 0.375 nan 8.190 nan 0.000 0.452 385 N N 0.557 119.328 118.700 0.118 0.000 2.043 385 N HA -0.207 4.536 4.740 0.004 0.000 0.193 385 N C 1.804 177.238 175.510 -0.127 0.000 1.037 385 N CA 1.770 54.716 53.050 -0.173 0.000 0.851 385 N CB -0.199 37.930 38.487 -0.596 0.000 1.027 385 N HN 0.412 nan 8.380 nan 0.000 0.422 386 K N 0.119 120.471 120.400 -0.081 0.000 2.063 386 K HA -0.157 4.166 4.320 0.004 0.000 0.208 386 K C 1.991 178.587 176.600 -0.008 0.000 1.048 386 K CA 1.263 57.518 56.287 -0.052 0.000 0.928 386 K CB -0.162 32.316 32.500 -0.036 0.000 0.713 386 K HN 0.375 nan 8.250 nan 0.000 0.442 387 E N 0.869 121.087 120.200 0.029 0.000 2.077 387 E HA -0.174 4.179 4.350 0.004 0.000 0.193 387 E C 1.966 178.616 176.600 0.083 0.000 0.989 387 E CA 0.941 57.383 56.400 0.070 0.000 0.800 387 E CB 0.045 29.818 29.700 0.122 0.000 0.746 387 E HN 0.250 nan 8.360 nan 0.000 0.452 388 I N 0.561 121.184 120.570 0.089 0.000 2.202 388 I HA -0.242 3.931 4.170 0.004 0.000 0.242 388 I C 2.579 178.724 176.117 0.048 0.000 1.091 388 I CA 1.280 62.642 61.300 0.104 0.000 1.368 388 I CB -0.247 37.833 38.000 0.134 0.000 1.058 388 I HN 0.164 nan 8.210 nan 0.000 0.410 389 E N 0.533 120.733 120.200 0.000 0.000 2.110 389 E HA -0.257 4.096 4.350 0.004 0.000 0.193 389 E C 2.246 178.844 176.600 -0.004 0.000 0.988 389 E CA 1.725 58.113 56.400 -0.020 0.000 0.804 389 E CB -0.022 29.641 29.700 -0.061 0.000 0.745 389 E HN 0.300 nan 8.360 nan 0.000 0.458 390 S N -1.279 114.423 115.700 0.004 0.000 2.395 390 S HA -0.086 4.387 4.470 0.004 0.000 0.225 390 S C 1.876 176.488 174.600 0.019 0.000 1.027 390 S CA 1.679 59.885 58.200 0.009 0.000 0.965 390 S CB -0.188 63.018 63.200 0.011 0.000 0.812 390 S HN 0.517 nan 8.310 nan 0.000 0.482 391 T N -3.221 111.353 114.554 0.034 0.000 3.043 391 T HA 0.389 4.742 4.350 0.004 0.000 0.272 391 T C 0.647 175.370 174.700 0.039 0.000 0.990 391 T CA 0.747 62.868 62.100 0.035 0.000 0.897 391 T CB 0.091 68.984 68.868 0.042 0.000 1.111 391 T HN 0.281 nan 8.240 nan 0.000 0.529 392 S N -0.518 115.212 115.700 0.049 0.000 2.929 392 S HA -0.162 4.310 4.470 0.004 0.000 0.271 392 S C 0.340 174.988 174.600 0.079 0.000 1.295 392 S CA 1.494 59.726 58.200 0.054 0.000 1.277 392 S CB -2.151 61.068 63.200 0.033 0.000 1.557 392 S HN 1.003 nan 8.310 nan 0.000 0.666 393 T N -0.658 113.959 114.554 0.106 0.000 2.626 393 T HA 0.692 5.045 4.350 0.004 0.000 0.299 393 T C -2.064 172.790 174.700 0.257 0.000 1.181 393 T CA -0.006 62.179 62.100 0.142 0.000 1.053 393 T CB 1.446 70.328 68.868 0.024 0.000 1.566 393 T HN 0.845 nan 8.240 nan 0.000 0.486 394 Y N -0.492 119.814 120.300 0.010 0.000 2.641 394 Y HA 0.746 5.298 4.550 0.004 0.000 0.333 394 Y C -1.643 174.270 175.900 0.020 0.000 1.174 394 Y CA -1.249 56.868 58.100 0.029 0.000 1.057 394 Y CB 0.914 39.410 38.460 0.060 0.000 1.322 394 Y HN 0.369 nan 8.280 nan 0.000 0.457 395 Q N 2.910 122.733 119.800 0.039 0.000 2.293 395 Q HA 0.489 4.832 4.340 0.004 0.000 0.261 395 Q C -0.786 175.234 176.000 0.033 0.000 0.960 395 Q CA -0.752 55.027 55.803 -0.041 0.000 0.882 395 Q CB 2.656 31.408 28.738 0.023 0.000 1.275 395 Q HN 0.817 nan 8.270 nan 0.000 0.445 396 L N 2.035 123.239 121.223 -0.032 0.000 2.417 396 L HA 0.256 4.598 4.340 0.004 0.000 0.268 396 L C 0.858 177.748 176.870 0.034 0.000 1.158 396 L CA -0.393 54.472 54.840 0.042 0.000 0.819 396 L CB 0.427 42.483 42.059 -0.006 0.000 1.112 396 L HN 0.244 nan 8.230 nan 0.000 0.458 397 K N 1.317 121.736 120.400 0.032 0.000 2.168 397 K HA 0.070 4.393 4.320 0.004 0.000 0.258 397 K C 0.220 176.797 176.600 -0.039 0.000 1.010 397 K CA -0.614 55.674 56.287 0.001 0.000 0.929 397 K CB 0.796 33.290 32.500 -0.010 0.000 0.998 397 K HN 0.460 nan 8.250 nan 0.000 0.479 398 D N 1.005 121.386 120.400 -0.032 0.000 2.133 398 D HA -0.175 4.467 4.640 0.004 0.000 0.195 398 D C 1.831 178.099 176.300 -0.053 0.000 0.997 398 D CA 2.199 56.172 54.000 -0.045 0.000 0.840 398 D CB -0.351 40.432 40.800 -0.028 0.000 0.947 398 D HN 0.750 nan 8.370 nan 0.000 0.452 399 T N -1.058 113.465 114.554 -0.052 0.000 2.746 399 T HA -0.153 4.200 4.350 0.004 0.000 0.267 399 T C 1.759 176.383 174.700 -0.126 0.000 1.039 399 T CA 1.237 63.313 62.100 -0.041 0.000 1.142 399 T CB -0.427 68.444 68.868 0.004 0.000 0.866 399 T HN 0.249 nan 8.240 nan 0.000 0.444 400 E N 0.907 120.923 120.200 -0.306 0.000 2.106 400 E HA 0.028 4.380 4.350 0.004 0.000 0.192 400 E C 2.104 178.742 176.600 0.063 0.000 0.984 400 E CA 0.800 57.003 56.400 -0.328 0.000 0.806 400 E CB -0.297 29.263 29.700 -0.235 0.000 0.750 400 E HN 0.330 nan 8.360 nan 0.000 0.458 401 L N 1.077 122.281 121.223 -0.031 0.000 2.056 401 L HA -0.135 4.207 4.340 0.004 0.000 0.207 401 L C 2.034 178.871 176.870 -0.055 0.000 1.078 401 L CA 1.476 56.257 54.840 -0.099 0.000 0.749 401 L CB -0.123 41.831 42.059 -0.176 0.000 0.901 401 L HN 0.099 nan 8.230 nan 0.000 0.433 402 I N -1.699 118.867 120.570 -0.006 0.000 2.179 402 I HA -0.330 3.842 4.170 0.004 0.000 0.242 402 I C 2.382 178.587 176.117 0.147 0.000 1.088 402 I CA 1.657 62.974 61.300 0.028 0.000 1.357 402 I CB -0.467 37.549 38.000 0.027 0.000 1.051 402 I HN 0.351 nan 8.210 nan 0.000 0.409 403 Y N 1.717 122.088 120.300 0.118 0.000 2.145 403 Y HA -0.202 4.351 4.550 0.004 0.000 0.286 403 Y C 2.392 178.478 175.900 0.309 0.000 1.145 403 Y CA 1.712 59.964 58.100 0.252 0.000 1.148 403 Y CB -0.797 37.807 38.460 0.241 0.000 0.981 403 Y HN 0.084 nan 8.280 nan 0.000 0.507 404 G N -0.047 108.959 108.800 0.343 0.000 2.446 404 G HA2 -0.302 3.660 3.960 0.004 0.000 0.217 404 G HA3 -0.302 3.660 3.960 0.004 0.000 0.217 404 G C 1.820 176.709 174.900 -0.019 0.000 1.168 404 G CA 1.182 46.398 45.100 0.193 0.000 0.771 404 G HN 0.627 nan 8.290 nan 0.000 0.551 405 A N 0.728 123.517 122.820 -0.051 0.000 1.902 405 A HA -0.008 4.314 4.320 0.004 0.000 0.217 405 A C 2.312 179.927 177.584 0.052 0.000 1.181 405 A CA 1.999 53.992 52.037 -0.073 0.000 0.623 405 A CB -0.373 18.589 19.000 -0.063 0.000 0.818 405 A HN 0.381 nan 8.150 nan 0.000 0.443 406 K N -1.386 119.090 120.400 0.126 0.000 2.097 406 K HA -0.177 4.146 4.320 0.004 0.000 0.206 406 K C 1.927 178.579 176.600 0.086 0.000 1.049 406 K CA 1.760 58.194 56.287 0.244 0.000 0.933 406 K CB -0.299 32.379 32.500 0.296 0.000 0.717 406 K HN 0.645 nan 8.250 nan 0.000 0.442 407 H N -0.162 118.822 119.070 -0.144 0.000 2.462 407 H HA 0.058 4.617 4.556 0.004 0.000 0.292 407 H C 1.864 177.051 175.328 -0.235 0.000 1.049 407 H CA 1.090 56.950 56.048 -0.314 0.000 1.334 407 H CB -0.051 29.442 29.762 -0.447 0.000 1.404 407 H HN 0.243 nan 8.280 nan 0.000 0.544 408 A N 0.339 123.065 122.820 -0.156 0.000 1.933 408 A HA -0.203 4.119 4.320 0.004 0.000 0.218 408 A C 2.023 179.562 177.584 -0.075 0.000 1.175 408 A CA 1.472 53.298 52.037 -0.352 0.000 0.628 408 A CB -0.855 17.574 19.000 -0.952 0.000 0.814 408 A HN 0.593 nan 8.150 nan 0.000 0.444 409 W N 0.791 122.034 121.300 -0.094 0.000 2.407 409 W HA -0.060 4.603 4.660 0.004 0.000 0.305 409 W C 2.317 178.767 176.519 -0.116 0.000 1.196 409 W CA 1.309 58.658 57.345 0.006 0.000 1.311 409 W CB -0.704 28.770 29.460 0.024 0.000 1.135 409 W HN 0.355 nan 8.180 nan 0.000 0.514 410 R N 0.388 120.745 120.500 -0.239 0.000 2.139 410 R HA -0.190 4.153 4.340 0.004 0.000 0.243 410 R C 1.374 177.458 176.300 -0.360 0.000 1.145 410 R CA 1.831 57.549 56.100 -0.636 0.000 0.976 410 R CB -0.484 28.988 30.300 -1.380 0.000 0.866 410 R HN 0.095 nan 8.270 nan 0.000 0.449 411 N N 0.066 118.630 118.700 -0.226 0.000 2.336 411 N HA 0.038 4.780 4.740 0.004 0.000 0.189 411 N C -0.491 174.968 175.510 -0.085 0.000 1.113 411 N CA 0.529 53.488 53.050 -0.152 0.000 0.858 411 N CB 0.732 39.145 38.487 -0.123 0.000 0.970 411 N HN 0.144 nan 8.380 nan 0.000 0.471 412 A N 1.116 123.933 122.820 -0.006 0.000 2.545 412 A HA 0.177 4.500 4.320 0.004 0.000 0.297 412 A C 1.426 179.001 177.584 -0.015 0.000 1.340 412 A CA -0.240 51.808 52.037 0.018 0.000 1.016 412 A CB -0.189 18.887 19.000 0.127 0.000 1.122 412 A HN 0.267 nan 8.150 nan 0.000 0.537 413 S N 2.705 118.359 115.700 -0.077 0.000 2.469 413 S HA -0.161 4.311 4.470 0.004 0.000 0.238 413 S C 1.449 176.013 174.600 -0.060 0.000 0.998 413 S CA 1.141 59.298 58.200 -0.071 0.000 0.957 413 S CB -0.211 62.916 63.200 -0.122 0.000 0.764 413 S HN 0.757 nan 8.310 nan 0.000 0.514 414 R N -0.403 120.030 120.500 -0.111 0.000 2.317 414 R HA 0.265 4.608 4.340 0.004 0.000 0.208 414 R C 0.143 176.465 176.300 0.037 0.000 0.914 414 R CA 0.015 56.069 56.100 -0.077 0.000 1.060 414 R CB -0.115 29.931 30.300 -0.423 0.000 1.015 414 R HN 0.427 nan 8.270 nan 0.000 0.498 415 C N 0.599 119.906 119.300 0.012 0.000 2.265 415 C HA 0.222 4.685 4.460 0.004 0.000 0.332 415 C C 1.896 176.854 174.990 -0.053 0.000 1.248 415 C CA -0.674 58.374 59.018 0.050 0.000 1.727 415 C CB 0.529 28.367 27.740 0.164 0.000 2.348 415 C HN 0.275 nan 8.230 nan 0.000 0.519 416 V N 6.031 125.863 119.914 -0.136 0.000 3.306 416 V HA 0.176 4.298 4.120 0.004 0.000 0.264 416 V C 1.860 177.981 176.094 0.045 0.000 1.149 416 V CA 2.201 64.317 62.300 -0.306 0.000 1.143 416 V CB -0.157 31.502 31.823 -0.273 0.000 0.767 416 V HN 1.075 nan 8.190 nan 0.000 0.476 417 G N -0.673 108.183 108.800 0.094 0.000 3.233 417 G HA2 0.002 3.965 3.960 0.004 0.000 0.227 417 G HA3 0.002 3.965 3.960 0.004 0.000 0.227 417 G C 1.293 176.239 174.900 0.076 0.000 1.175 417 G CA -0.288 44.880 45.100 0.114 0.000 0.781 417 G HN 0.446 nan 8.290 nan 0.000 0.542 418 R N -0.187 120.312 120.500 -0.001 0.000 2.341 418 R HA 0.096 4.438 4.340 0.004 0.000 0.213 418 R C 2.031 177.841 176.300 -0.816 0.000 1.082 418 R CA 0.194 56.031 56.100 -0.438 0.000 1.017 418 R CB -0.195 29.948 30.300 -0.262 0.000 0.860 418 R HN 0.449 nan 8.270 nan 0.000 0.473 419 I N 0.984 121.170 120.570 -0.639 0.000 2.567 419 I HA -0.257 3.916 4.170 0.004 0.000 0.257 419 I C 1.222 177.149 176.117 -0.317 0.000 1.184 419 I CA 1.314 62.329 61.300 -0.476 0.000 1.451 419 I CB 0.147 38.093 38.000 -0.091 0.000 1.089 419 I HN 0.220 nan 8.210 nan 0.000 0.441 420 Q N 0.516 120.097 119.800 -0.367 0.000 2.403 420 Q HA -0.098 4.244 4.340 0.004 0.000 0.203 420 Q C 1.609 177.119 176.000 -0.815 0.000 0.932 420 Q CA 0.351 55.937 55.803 -0.361 0.000 0.945 420 Q CB -0.176 28.524 28.738 -0.062 0.000 1.045 420 Q HN 0.780 nan 8.270 nan 0.000 0.511 421 W N 1.393 121.932 121.300 -1.268 0.000 2.321 421 W HA -0.239 4.424 4.660 0.004 0.000 0.306 421 W C 1.403 177.572 176.519 -0.583 0.000 1.217 421 W CA 1.632 58.105 57.345 -1.454 0.000 1.257 421 W CB -1.282 27.491 29.460 -1.144 0.000 1.145 421 W HN 0.165 nan 8.180 nan 0.000 0.509 422 S N 1.065 115.805 115.700 -1.601 0.000 2.507 422 S HA -0.086 4.387 4.470 0.004 0.000 0.235 422 S C 1.184 175.474 174.600 -0.516 0.000 0.988 422 S CA 1.031 58.451 58.200 -1.300 0.000 0.944 422 S CB -0.413 61.923 63.200 -1.441 0.000 0.762 422 S HN 0.193 nan 8.310 nan 0.000 0.526 423 K N 0.973 121.179 120.400 -0.323 0.000 2.577 423 K HA 0.420 4.743 4.320 0.004 0.000 0.210 423 K C -0.405 176.241 176.600 0.078 0.000 1.048 423 K CA -0.281 55.955 56.287 -0.085 0.000 1.188 423 K CB 0.143 32.630 32.500 -0.022 0.000 0.910 423 K HN 0.317 nan 8.250 nan 0.000 0.483 424 L N 1.453 122.755 121.223 0.131 0.000 2.367 424 L HA 0.181 4.523 4.340 0.004 0.000 0.275 424 L C -0.326 176.534 176.870 -0.016 0.000 1.129 424 L CA -0.071 54.873 54.840 0.173 0.000 0.839 424 L CB 0.829 43.064 42.059 0.292 0.000 1.133 424 L HN 0.088 nan 8.230 nan 0.000 0.453 425 Q N 3.672 123.409 119.800 -0.105 0.000 2.296 425 Q HA 0.464 4.806 4.340 0.004 0.000 0.257 425 Q C -1.506 174.138 176.000 -0.593 0.000 0.942 425 Q CA -0.292 55.289 55.803 -0.370 0.000 0.939 425 Q CB 1.217 29.678 28.738 -0.462 0.000 1.198 425 Q HN 0.538 nan 8.270 nan 0.000 0.429 426 V N 5.880 125.457 119.914 -0.562 0.000 2.370 426 V HA 0.426 4.549 4.120 0.004 0.000 0.279 426 V C -0.721 174.998 176.094 -0.626 0.000 1.029 426 V CA -0.531 61.480 62.300 -0.483 0.000 0.870 426 V CB 0.484 32.158 31.823 -0.250 0.000 0.984 426 V HN 0.652 nan 8.190 nan 0.000 0.451 427 F N 2.657 122.467 119.950 -0.234 0.000 2.385 427 F HA 0.376 4.906 4.527 0.004 0.000 0.360 427 F C 0.452 176.080 175.800 -0.286 0.000 1.122 427 F CA -1.165 56.696 58.000 -0.232 0.000 1.090 427 F CB 1.116 39.983 39.000 -0.221 0.000 1.150 427 F HN 0.429 nan 8.300 nan 0.000 0.472 428 D N 3.265 123.628 120.400 -0.061 0.000 2.393 428 D HA 0.352 4.995 4.640 0.004 0.000 0.232 428 D C 0.161 176.289 176.300 -0.287 0.000 1.192 428 D CA 0.083 53.974 54.000 -0.181 0.000 0.882 428 D CB 1.092 41.828 40.800 -0.107 0.000 1.038 428 D HN 0.608 nan 8.370 nan 0.000 0.499 429 A N 4.592 127.060 122.820 -0.588 0.000 2.610 429 A HA 0.159 4.482 4.320 0.004 0.000 0.286 429 A C 1.604 178.902 177.584 -0.477 0.000 1.306 429 A CA -0.391 51.053 52.037 -0.987 0.000 0.942 429 A CB -0.028 17.860 19.000 -1.853 0.000 1.112 429 A HN 0.536 nan 8.150 nan 0.000 0.527 430 R N 0.518 120.859 120.500 -0.265 0.000 2.316 430 R HA -0.076 4.266 4.340 0.004 0.000 0.202 430 R C 0.625 176.880 176.300 -0.075 0.000 1.029 430 R CA 1.178 57.188 56.100 -0.150 0.000 1.018 430 R CB 0.058 30.310 30.300 -0.079 0.000 0.888 430 R HN 0.665 nan 8.270 nan 0.000 0.471 431 D N -0.780 119.613 120.400 -0.011 0.000 2.339 431 D HA -0.054 4.589 4.640 0.004 0.000 0.217 431 D C 0.281 176.671 176.300 0.149 0.000 1.050 431 D CA -0.274 53.770 54.000 0.074 0.000 0.856 431 D CB -0.499 40.365 40.800 0.107 0.000 0.922 431 D HN -0.010 nan 8.370 nan 0.000 0.518 432 C N 1.450 120.842 119.300 0.154 0.000 2.637 432 C HA 0.468 4.931 4.460 0.004 0.000 0.418 432 C C 1.810 176.996 174.990 0.326 0.000 1.319 432 C CA 0.719 59.923 59.018 0.310 0.000 1.949 432 C CB -0.033 27.955 27.740 0.413 0.000 2.639 432 C HN 0.551 nan 8.230 nan 0.000 0.594 433 T N 0.461 115.241 114.554 0.377 0.000 2.969 433 T HA 0.261 4.614 4.350 0.004 0.000 0.258 433 T C 0.335 175.216 174.700 0.302 0.000 0.962 433 T CA 0.603 62.944 62.100 0.401 0.000 0.903 433 T CB -0.134 68.883 68.868 0.247 0.000 1.177 433 T HN 0.889 nan 8.240 nan 0.000 0.511 434 T N -1.760 112.951 114.554 0.262 0.000 2.887 434 T HA 0.808 5.161 4.350 0.004 0.000 0.292 434 T C 1.415 176.200 174.700 0.140 0.000 1.087 434 T CA -0.214 61.985 62.100 0.164 0.000 1.009 434 T CB 1.490 70.467 68.868 0.183 0.000 1.203 434 T HN 0.080 nan 8.240 nan 0.000 0.518 435 A N 0.097 122.979 122.820 0.103 0.000 1.933 435 A HA -0.038 4.285 4.320 0.004 0.000 0.218 435 A C 1.980 179.522 177.584 -0.070 0.000 1.175 435 A CA 1.818 53.886 52.037 0.053 0.000 0.628 435 A CB -1.453 17.643 19.000 0.161 0.000 0.814 435 A HN 1.005 nan 8.150 nan 0.000 0.444 436 H N -0.773 118.343 119.070 0.077 0.000 2.387 436 H HA -0.004 4.554 4.556 0.004 0.000 0.299 436 H C 2.368 177.687 175.328 -0.015 0.000 1.090 436 H CA 1.542 57.574 56.048 -0.027 0.000 1.332 436 H CB -0.255 29.599 29.762 0.152 0.000 1.386 436 H HN 0.486 nan 8.280 nan 0.000 0.516 437 G N 0.004 108.921 108.800 0.194 0.000 2.418 437 G HA2 -0.255 3.707 3.960 0.004 0.000 0.217 437 G HA3 -0.255 3.707 3.960 0.004 0.000 0.217 437 G C 1.592 176.641 174.900 0.248 0.000 1.158 437 G CA 0.964 46.188 45.100 0.206 0.000 0.771 437 G HN 0.294 nan 8.290 nan 0.000 0.545 438 M N -0.502 119.177 119.600 0.132 0.000 2.117 438 M HA 0.063 4.545 4.480 0.004 0.000 0.262 438 M C 2.291 178.619 176.300 0.046 0.000 1.065 438 M CA 1.155 56.471 55.300 0.026 0.000 1.114 438 M CB -0.404 31.978 32.600 -0.363 0.000 1.361 438 M HN 0.293 nan 8.290 nan 0.000 0.408 439 F N 1.435 121.170 119.950 -0.357 0.000 2.095 439 F HA -0.303 4.226 4.527 0.004 0.000 0.298 439 F C 2.121 177.820 175.800 -0.169 0.000 1.104 439 F CA 2.061 59.790 58.000 -0.450 0.000 1.232 439 F CB -0.277 38.074 39.000 -1.081 0.000 0.987 439 F HN 0.163 nan 8.300 nan 0.000 0.475 440 N N -0.479 118.087 118.700 -0.222 0.000 2.069 440 N HA -0.262 4.481 4.740 0.004 0.000 0.191 440 N C 1.825 177.190 175.510 -0.240 0.000 1.031 440 N CA 2.058 54.934 53.050 -0.290 0.000 0.852 440 N CB -0.747 37.644 38.487 -0.161 0.000 1.018 440 N HN 0.491 nan 8.380 nan 0.000 0.423 441 Y N 0.330 120.596 120.300 -0.056 0.000 2.207 441 Y HA -0.086 4.466 4.550 0.004 0.000 0.287 441 Y C 2.121 177.991 175.900 -0.050 0.000 1.156 441 Y CA 1.106 59.195 58.100 -0.019 0.000 1.182 441 Y CB -0.074 38.497 38.460 0.184 0.000 0.979 441 Y HN 0.140 nan 8.280 nan 0.000 0.521 442 I N -1.764 118.888 120.570 0.137 0.000 2.315 442 I HA -0.321 3.852 4.170 0.004 0.000 0.248 442 I C 2.252 178.300 176.117 -0.114 0.000 1.117 442 I CA 0.636 61.955 61.300 0.031 0.000 1.404 442 I CB -0.441 37.567 38.000 0.013 0.000 1.071 442 I HN 0.316 nan 8.210 nan 0.000 0.419 443 C N 0.867 119.984 119.300 -0.304 0.000 2.429 443 C HA -0.133 4.330 4.460 0.004 0.000 0.277 443 C C 2.630 177.522 174.990 -0.162 0.000 1.262 443 C CA 0.889 59.718 59.018 -0.315 0.000 1.733 443 C CB -1.334 26.091 27.740 -0.525 0.000 2.010 443 C HN 0.549 nan 8.230 nan 0.000 0.483 444 N N -0.137 118.457 118.700 -0.176 0.000 2.166 444 N HA -0.141 4.602 4.740 0.004 0.000 0.186 444 N C 1.440 176.870 175.510 -0.132 0.000 1.019 444 N CA 1.390 54.332 53.050 -0.179 0.000 0.856 444 N CB -0.823 37.490 38.487 -0.290 0.000 0.993 444 N HN 0.763 nan 8.380 nan 0.000 0.426 445 H N 0.223 119.163 119.070 -0.216 0.000 2.321 445 H HA -0.010 4.548 4.556 0.004 0.000 0.300 445 H C 1.813 177.177 175.328 0.060 0.000 1.087 445 H CA 1.439 57.434 56.048 -0.087 0.000 1.319 445 H CB 0.150 29.907 29.762 -0.009 0.000 1.379 445 H HN -0.098 nan 8.280 nan 0.000 0.501 446 V N 1.000 121.046 119.914 0.221 0.000 2.343 446 V HA -0.248 3.874 4.120 0.004 0.000 0.247 446 V C 2.485 178.658 176.094 0.132 0.000 1.051 446 V CA 2.226 64.614 62.300 0.146 0.000 1.036 446 V CB -0.510 31.320 31.823 0.012 0.000 0.654 446 V HN 0.407 nan 8.190 nan 0.000 0.451 447 K N -1.000 119.450 120.400 0.083 0.000 2.057 447 K HA -0.221 4.101 4.320 0.004 0.000 0.206 447 K C 2.257 178.912 176.600 0.093 0.000 1.050 447 K CA 1.803 58.126 56.287 0.061 0.000 0.935 447 K CB -0.324 32.189 32.500 0.022 0.000 0.715 447 K HN 0.527 nan 8.250 nan 0.000 0.439 448 Y N 0.768 121.087 120.300 0.033 0.000 2.114 448 Y HA -0.220 4.333 4.550 0.004 0.000 0.284 448 Y C 1.995 177.968 175.900 0.121 0.000 1.143 448 Y CA 1.846 59.992 58.100 0.077 0.000 1.135 448 Y CB -0.507 38.020 38.460 0.111 0.000 0.980 448 Y HN 0.136 nan 8.280 nan 0.000 0.499 449 A N -0.649 122.328 122.820 0.263 0.000 1.902 449 A HA -0.181 4.141 4.320 0.004 0.000 0.217 449 A C 2.206 179.846 177.584 0.092 0.000 1.181 449 A CA 2.313 54.473 52.037 0.206 0.000 0.623 449 A CB -1.342 17.879 19.000 0.368 0.000 0.818 449 A HN 0.541 nan 8.150 nan 0.000 0.443 450 T N -0.528 114.080 114.554 0.092 0.000 2.737 450 T HA -0.116 4.237 4.350 0.004 0.000 0.265 450 T C 1.014 175.715 174.700 0.003 0.000 1.038 450 T CA 1.043 63.183 62.100 0.067 0.000 1.144 450 T CB -0.526 68.382 68.868 0.067 0.000 0.866 450 T HN 0.752 nan 8.240 nan 0.000 0.434 451 N N 1.019 119.691 118.700 -0.046 0.000 2.714 451 N HA -0.256 4.487 4.740 0.004 0.000 0.252 451 N C -0.669 174.811 175.510 -0.050 0.000 1.014 451 N CA 0.356 53.353 53.050 -0.088 0.000 0.735 451 N CB -0.743 37.648 38.487 -0.159 0.000 0.924 451 N HN 0.461 nan 8.380 nan 0.000 0.540 452 K N -2.041 118.344 120.400 -0.026 0.000 3.020 452 K HA -0.276 4.047 4.320 0.004 0.000 0.266 452 K C 1.017 177.601 176.600 -0.026 0.000 1.067 452 K CA 0.954 57.228 56.287 -0.022 0.000 0.780 452 K CB -1.741 30.742 32.500 -0.027 0.000 1.220 452 K HN 0.877 nan 8.250 nan 0.000 0.483 453 G N 0.485 109.276 108.800 -0.014 0.000 2.259 453 G HA2 -0.320 3.643 3.960 0.004 0.000 0.217 453 G HA3 -0.320 3.643 3.960 0.004 0.000 0.217 453 G C -0.114 174.770 174.900 -0.026 0.000 1.001 453 G CA 0.106 45.198 45.100 -0.014 0.000 0.627 453 G HN 0.473 nan 8.290 nan 0.000 0.501 454 N N 1.639 120.310 118.700 -0.048 0.000 3.034 454 N HA 0.421 5.163 4.740 0.004 0.000 0.265 454 N C 0.683 176.155 175.510 -0.065 0.000 1.166 454 N CA -0.517 52.485 53.050 -0.081 0.000 1.081 454 N CB -0.187 38.251 38.487 -0.083 0.000 1.378 454 N HN 0.324 nan 8.380 nan 0.000 0.520 455 L N 2.190 123.399 121.223 -0.024 0.000 2.559 455 L HA 0.062 4.404 4.340 0.004 0.000 0.282 455 L C 0.596 177.565 176.870 0.165 0.000 1.232 455 L CA 0.634 55.535 54.840 0.102 0.000 0.885 455 L CB 0.146 42.364 42.059 0.264 0.000 1.131 455 L HN 0.395 nan 8.230 nan 0.000 0.498 456 R N 1.697 122.309 120.500 0.186 0.000 2.561 456 R HA 0.348 4.690 4.340 0.004 0.000 0.297 456 R C -0.650 175.833 176.300 0.304 0.000 0.969 456 R CA -0.638 55.601 56.100 0.232 0.000 0.879 456 R CB 2.103 32.404 30.300 0.002 0.000 1.178 456 R HN 0.569 nan 8.270 nan 0.000 0.445 457 S N 1.422 117.308 115.700 0.310 0.000 2.562 457 S HA 0.482 4.955 4.470 0.004 0.000 0.281 457 S C -0.237 174.432 174.600 0.114 0.000 1.333 457 S CA -0.225 58.055 58.200 0.133 0.000 1.052 457 S CB 1.232 64.460 63.200 0.047 0.000 0.884 457 S HN 0.708 nan 8.310 nan 0.000 0.506 458 A N 2.386 125.224 122.820 0.029 0.000 2.610 458 A HA 0.820 5.143 4.320 0.004 0.000 0.291 458 A C -1.345 176.202 177.584 -0.060 0.000 1.086 458 A CA -0.674 51.301 52.037 -0.102 0.000 0.677 458 A CB 1.153 20.069 19.000 -0.141 0.000 1.278 458 A HN 0.806 nan 8.150 nan 0.000 0.414 459 I N 0.288 120.800 120.570 -0.096 0.000 2.722 459 I HA 0.650 4.823 4.170 0.004 0.000 0.295 459 I C -1.175 174.982 176.117 0.066 0.000 1.161 459 I CA -0.098 61.268 61.300 0.110 0.000 1.032 459 I CB 2.412 40.463 38.000 0.086 0.000 1.244 459 I HN 0.601 nan 8.210 nan 0.000 0.421 460 T N 7.859 122.509 114.554 0.160 0.000 2.792 460 T HA 0.577 4.929 4.350 0.004 0.000 0.280 460 T C -0.416 174.083 174.700 -0.334 0.000 0.990 460 T CA -0.228 61.835 62.100 -0.063 0.000 0.960 460 T CB 0.929 69.797 68.868 0.000 0.000 0.939 460 T HN 0.306 nan 8.240 nan 0.000 0.439 461 I N 4.168 124.447 120.570 -0.484 0.000 2.354 461 I HA 0.401 4.574 4.170 0.004 0.000 0.286 461 I C -0.474 175.298 176.117 -0.575 0.000 1.007 461 I CA -0.684 60.340 61.300 -0.458 0.000 1.167 461 I CB 0.642 38.364 38.000 -0.463 0.000 1.320 461 I HN 0.460 nan 8.210 nan 0.000 0.458 462 F N 6.490 126.358 119.950 -0.137 0.000 2.375 462 F HA 0.411 4.941 4.527 0.004 0.000 0.313 462 F C -1.830 173.834 175.800 -0.226 0.000 1.176 462 F CA -2.344 55.499 58.000 -0.262 0.000 1.142 462 F CB -0.249 38.638 39.000 -0.188 0.000 1.275 462 F HN 0.228 nan 8.300 nan 0.000 0.544 463 P HA -0.045 nan 4.420 nan 0.000 0.263 463 P C -0.868 176.375 177.300 -0.095 0.000 1.175 463 P CA 0.019 62.938 63.100 -0.302 0.000 0.761 463 P CB 0.178 31.478 31.700 -0.666 0.000 0.794 464 Q N 3.362 123.079 119.800 -0.138 0.000 2.492 464 Q HA 0.098 4.440 4.340 0.004 0.000 0.238 464 Q C 0.193 176.076 176.000 -0.195 0.000 1.045 464 Q CA -0.499 55.023 55.803 -0.468 0.000 0.934 464 Q CB 0.674 28.842 28.738 -0.950 0.000 1.276 464 Q HN 0.338 nan 8.270 nan 0.000 0.521 465 R N 0.346 120.726 120.500 -0.199 0.000 2.590 465 R HA 0.034 4.376 4.340 0.004 0.000 0.274 465 R C 0.231 176.491 176.300 -0.066 0.000 1.061 465 R CA 0.922 56.987 56.100 -0.059 0.000 1.081 465 R CB 0.592 30.854 30.300 -0.063 0.000 0.984 465 R HN 0.959 nan 8.270 nan 0.000 0.448 466 T N -0.681 113.880 114.554 0.011 0.000 3.556 466 T HA 0.013 4.365 4.350 0.004 0.000 0.204 466 T C 0.869 175.582 174.700 0.021 0.000 0.896 466 T CA 0.259 62.359 62.100 -0.001 0.000 1.380 466 T CB -0.271 68.598 68.868 0.002 0.000 1.584 466 T HN 0.719 nan 8.240 nan 0.000 0.411 467 D N 0.776 121.218 120.400 0.071 0.000 2.369 467 D HA 0.308 4.951 4.640 0.004 0.000 0.211 467 D C 1.582 177.929 176.300 0.078 0.000 1.077 467 D CA 0.581 54.626 54.000 0.076 0.000 0.842 467 D CB -0.278 40.581 40.800 0.099 0.000 0.947 467 D HN 0.942 nan 8.370 nan 0.000 0.509 468 G N 0.921 109.769 108.800 0.079 0.000 2.199 468 G HA2 -0.355 3.608 3.960 0.004 0.000 0.254 468 G HA3 -0.355 3.608 3.960 0.004 0.000 0.254 468 G C 1.000 175.919 174.900 0.032 0.000 0.982 468 G CA 0.440 45.567 45.100 0.045 0.000 0.632 468 G HN 0.463 nan 8.290 nan 0.000 0.529 469 K N -0.590 119.847 120.400 0.062 0.000 2.358 469 K HA 0.289 4.612 4.320 0.004 0.000 0.200 469 K C 0.632 177.021 176.600 -0.351 0.000 1.030 469 K CA 0.261 56.487 56.287 -0.102 0.000 1.097 469 K CB 0.389 32.827 32.500 -0.102 0.000 0.862 469 K HN 0.503 nan 8.250 nan 0.000 0.534 470 H N 0.222 119.304 119.070 0.021 0.000 2.549 470 H HA 0.174 4.732 4.556 0.004 0.000 0.253 470 H C -0.990 174.362 175.328 0.041 0.000 1.170 470 H CA -0.810 55.249 56.048 0.018 0.000 0.943 470 H CB 0.212 30.002 29.762 0.047 0.000 1.849 470 H HN -0.002 nan 8.280 nan 0.000 0.603 471 D N 0.412 120.870 120.400 0.097 0.000 2.423 471 D HA -0.010 4.633 4.640 0.004 0.000 0.238 471 D C -0.055 176.305 176.300 0.099 0.000 1.142 471 D CA 0.554 54.640 54.000 0.142 0.000 0.884 471 D CB 0.541 41.393 40.800 0.086 0.000 1.199 471 D HN 0.103 nan 8.370 nan 0.000 0.438 472 F N 1.909 121.900 119.950 0.067 0.000 2.408 472 F HA 0.418 4.947 4.527 0.004 0.000 0.344 472 F C 0.868 176.703 175.800 0.058 0.000 1.112 472 F CA -0.311 57.717 58.000 0.047 0.000 1.096 472 F CB 0.918 39.954 39.000 0.060 0.000 1.129 472 F HN -0.140 nan 8.300 nan 0.000 0.486 473 R N 1.857 122.459 120.500 0.171 0.000 2.626 473 R HA 0.521 4.863 4.340 0.004 0.000 0.274 473 R C -1.749 174.688 176.300 0.229 0.000 1.031 473 R CA -0.945 55.264 56.100 0.181 0.000 0.898 473 R CB 2.035 32.417 30.300 0.136 0.000 1.222 473 R HN 0.359 nan 8.270 nan 0.000 0.455 474 V N 3.064 123.094 119.914 0.193 0.000 2.350 474 V HA 0.165 4.288 4.120 0.004 0.000 0.276 474 V C 0.302 176.563 176.094 0.279 0.000 1.028 474 V CA -0.435 61.980 62.300 0.192 0.000 0.860 474 V CB 1.194 33.075 31.823 0.097 0.000 0.990 474 V HN 0.731 nan 8.190 nan 0.000 0.453 475 W N 2.378 123.717 121.300 0.065 0.000 2.519 475 W HA 0.021 4.683 4.660 0.004 0.000 0.266 475 W C 1.043 177.569 176.519 0.011 0.000 1.253 475 W CA -0.333 57.120 57.345 0.180 0.000 1.274 475 W CB -0.679 29.024 29.460 0.405 0.000 1.114 475 W HN 0.519 nan 8.180 nan 0.000 0.596 476 N N -0.025 118.666 118.700 -0.015 0.000 2.479 476 N HA 0.006 4.748 4.740 0.004 0.000 0.257 476 N C 1.396 176.710 175.510 -0.326 0.000 1.232 476 N CA 0.886 53.597 53.050 -0.565 0.000 0.920 476 N CB 0.735 39.017 38.487 -0.340 0.000 1.105 476 N HN -0.093 nan 8.380 nan 0.000 0.444 477 S N 0.801 116.283 115.700 -0.363 0.000 2.414 477 S HA -0.018 4.454 4.470 0.004 0.000 0.227 477 S C 0.314 174.806 174.600 -0.181 0.000 1.022 477 S CA 0.631 58.722 58.200 -0.182 0.000 0.958 477 S CB 0.086 63.225 63.200 -0.100 0.000 0.797 477 S HN 0.653 nan 8.310 nan 0.000 0.493 478 Q N -0.592 119.080 119.800 -0.214 0.000 2.421 478 Q HA 0.521 4.863 4.340 0.004 0.000 0.280 478 Q C 0.265 176.113 176.000 -0.252 0.000 1.085 478 Q CA -0.519 55.153 55.803 -0.217 0.000 0.807 478 Q CB 2.083 30.736 28.738 -0.141 0.000 1.405 478 Q HN 0.129 nan 8.270 nan 0.000 0.419 479 L N 0.796 121.868 121.223 -0.252 0.000 2.079 479 L HA -0.033 4.310 4.340 0.004 0.000 0.210 479 L C 0.522 177.231 176.870 -0.268 0.000 1.081 479 L CA 1.355 56.060 54.840 -0.225 0.000 0.752 479 L CB -0.095 41.824 42.059 -0.232 0.000 0.896 479 L HN 0.492 nan 8.230 nan 0.000 0.433 480 I N -0.167 120.165 120.570 -0.398 0.000 2.418 480 I HA 0.382 4.554 4.170 0.004 0.000 0.287 480 I C -0.402 175.113 176.117 -1.004 0.000 1.008 480 I CA -0.418 60.495 61.300 -0.645 0.000 1.104 480 I CB 1.596 39.158 38.000 -0.730 0.000 1.264 480 I HN 0.083 nan 8.210 nan 0.000 0.438 481 R N 4.256 124.285 120.500 -0.785 0.000 2.716 481 R HA 0.470 4.813 4.340 0.004 0.000 0.271 481 R C -1.743 174.297 176.300 -0.434 0.000 1.028 481 R CA -1.062 54.669 56.100 -0.614 0.000 0.883 481 R CB 2.318 32.492 30.300 -0.209 0.000 1.250 481 R HN 0.385 nan 8.270 nan 0.000 0.465 482 Y N 0.361 120.677 120.300 0.027 0.000 2.310 482 Y HA 0.462 5.015 4.550 0.004 0.000 0.326 482 Y C 0.879 176.815 175.900 0.060 0.000 1.151 482 Y CA -0.702 57.456 58.100 0.096 0.000 1.195 482 Y CB 1.504 40.099 38.460 0.224 0.000 1.210 482 Y HN 0.649 nan 8.280 nan 0.000 0.483 483 A N 1.819 124.759 122.820 0.201 0.000 2.425 483 A HA 0.545 4.867 4.320 0.004 0.000 0.242 483 A C 0.460 177.909 177.584 -0.226 0.000 1.077 483 A CA 0.340 52.339 52.037 -0.064 0.000 0.781 483 A CB -0.220 18.741 19.000 -0.064 0.000 1.020 483 A HN 0.890 nan 8.150 nan 0.000 0.494 484 G N -0.348 108.207 108.800 -0.408 0.000 2.566 484 G HA2 0.591 4.554 3.960 0.004 0.000 0.311 484 G HA3 0.591 4.554 3.960 0.004 0.000 0.311 484 G C -1.422 173.213 174.900 -0.442 0.000 1.322 484 G CA -0.321 44.594 45.100 -0.308 0.000 0.969 484 G HN 0.556 nan 8.290 nan 0.000 0.490 485 Y N 0.752 121.066 120.300 0.024 0.000 2.373 485 Y HA 0.482 5.034 4.550 0.004 0.000 0.336 485 Y C 0.226 176.122 175.900 -0.005 0.000 0.979 485 Y CA -1.198 56.912 58.100 0.017 0.000 1.080 485 Y CB 2.673 41.142 38.460 0.015 0.000 1.190 485 Y HN 0.463 nan 8.280 nan 0.000 0.446 486 K N 3.371 123.853 120.400 0.136 0.000 2.276 486 K HA 0.244 4.566 4.320 0.004 0.000 0.285 486 K C -0.525 176.113 176.600 0.064 0.000 1.062 486 K CA -0.262 56.068 56.287 0.072 0.000 0.918 486 K CB 0.591 33.117 32.500 0.044 0.000 1.055 486 K HN 0.503 nan 8.250 nan 0.000 0.477 487 Q N 4.640 124.465 119.800 0.042 0.000 2.260 487 Q HA 0.203 4.545 4.340 0.004 0.000 0.238 487 Q C -1.747 174.258 176.000 0.009 0.000 0.948 487 Q CA -2.058 53.757 55.803 0.019 0.000 0.895 487 Q CB 0.661 29.404 28.738 0.009 0.000 1.218 487 Q HN 0.468 nan 8.270 nan 0.000 0.470 488 P HA -0.182 nan 4.420 nan 0.000 0.217 488 P C 0.458 177.757 177.300 -0.001 0.000 1.148 488 P CA 1.474 64.572 63.100 -0.003 0.000 0.828 488 P CB 0.171 31.865 31.700 -0.010 0.000 0.783 489 D N -1.874 118.525 120.400 -0.002 0.000 2.352 489 D HA 0.045 4.687 4.640 0.004 0.000 0.232 489 D C 1.432 177.733 176.300 0.003 0.000 1.055 489 D CA 0.743 54.742 54.000 -0.001 0.000 0.891 489 D CB -1.007 39.791 40.800 -0.004 0.000 0.897 489 D HN 0.247 nan 8.370 nan 0.000 0.529 490 G N -0.123 108.681 108.800 0.006 0.000 2.199 490 G HA2 -0.304 3.658 3.960 0.004 0.000 0.254 490 G HA3 -0.304 3.658 3.960 0.004 0.000 0.254 490 G C 0.509 175.415 174.900 0.010 0.000 0.982 490 G CA 0.527 45.632 45.100 0.009 0.000 0.632 490 G HN 0.842 nan 8.290 nan 0.000 0.529 491 S N -0.574 115.131 115.700 0.008 0.000 2.655 491 S HA 0.736 5.209 4.470 0.004 0.000 0.265 491 S C -0.018 174.589 174.600 0.012 0.000 1.240 491 S CA 0.611 58.815 58.200 0.007 0.000 0.986 491 S CB 1.944 65.147 63.200 0.005 0.000 0.985 491 S HN 0.680 nan 8.310 nan 0.000 0.562 492 T N 1.486 116.042 114.554 0.004 0.000 2.881 492 T HA 0.507 4.860 4.350 0.004 0.000 0.290 492 T C -1.123 173.576 174.700 -0.002 0.000 1.000 492 T CA -0.522 61.581 62.100 0.006 0.000 0.978 492 T CB 1.193 70.048 68.868 -0.021 0.000 0.997 492 T HN 0.611 nan 8.240 nan 0.000 0.443 493 L N 3.617 124.874 121.223 0.056 0.000 2.282 493 L HA 0.777 5.119 4.340 0.004 0.000 0.288 493 L C 0.620 177.534 176.870 0.073 0.000 1.033 493 L CA 1.124 56.008 54.840 0.073 0.000 0.807 493 L CB -0.039 42.099 42.059 0.133 0.000 1.209 493 L HN 0.999 nan 8.230 nan 0.000 0.423 494 G N 4.005 112.759 108.800 -0.077 0.000 2.508 494 G HA2 -0.209 3.753 3.960 0.004 0.000 0.220 494 G HA3 -0.209 3.753 3.960 0.004 0.000 0.220 494 G C -0.847 173.763 174.900 -0.482 0.000 1.287 494 G CA -0.059 44.940 45.100 -0.169 0.000 0.916 494 G HN 0.858 nan 8.290 nan 0.000 0.574 495 D N 1.429 121.668 120.400 -0.268 0.000 2.347 495 D HA 0.523 5.166 4.640 0.004 0.000 0.235 495 D C -0.892 175.345 176.300 -0.105 0.000 1.149 495 D CA -1.913 51.943 54.000 -0.240 0.000 0.850 495 D CB 1.325 42.299 40.800 0.290 0.000 1.061 495 D HN -0.006 nan 8.370 nan 0.000 0.487 496 P HA -0.116 nan 4.420 nan 0.000 0.219 496 P C 0.931 178.242 177.300 0.018 0.000 1.146 496 P CA 1.056 64.128 63.100 -0.047 0.000 0.808 496 P CB 0.251 31.925 31.700 -0.044 0.000 0.779 497 A N -0.423 122.435 122.820 0.063 0.000 2.070 497 A HA -0.141 4.182 4.320 0.004 0.000 0.220 497 A C 1.610 179.255 177.584 0.102 0.000 1.159 497 A CA 1.420 53.517 52.037 0.100 0.000 0.656 497 A CB -0.869 18.222 19.000 0.151 0.000 0.800 497 A HN 0.181 nan 8.150 nan 0.000 0.453 498 N N -0.400 118.353 118.700 0.089 0.000 2.234 498 N HA 0.142 4.884 4.740 0.004 0.000 0.227 498 N C 1.070 176.606 175.510 0.044 0.000 1.151 498 N CA 0.201 53.308 53.050 0.096 0.000 0.865 498 N CB 0.672 39.229 38.487 0.116 0.000 1.066 498 N HN 0.201 nan 8.380 nan 0.000 0.515 499 V N 1.178 121.096 119.914 0.006 0.000 2.255 499 V HA -0.279 3.844 4.120 0.004 0.000 0.247 499 V C 2.661 178.732 176.094 -0.038 0.000 1.051 499 V CA 1.864 64.146 62.300 -0.030 0.000 1.018 499 V CB -0.404 31.414 31.823 -0.009 0.000 0.641 499 V HN 0.378 nan 8.190 nan 0.000 0.445 500 Q N -0.964 118.819 119.800 -0.028 0.000 2.084 500 Q HA -0.254 4.088 4.340 0.004 0.000 0.202 500 Q C 2.174 178.035 176.000 -0.232 0.000 0.978 500 Q CA 2.241 57.976 55.803 -0.115 0.000 0.844 500 Q CB -0.220 28.463 28.738 -0.092 0.000 0.898 500 Q HN 0.632 nan 8.270 nan 0.000 0.426 501 F N 0.853 120.614 119.950 -0.314 0.000 2.186 501 F HA -0.142 4.388 4.527 0.004 0.000 0.299 501 F C 2.081 177.762 175.800 -0.198 0.000 1.090 501 F CA 1.834 59.628 58.000 -0.342 0.000 1.307 501 F CB -0.504 38.395 39.000 -0.168 0.000 1.019 501 F HN 0.000 nan 8.300 nan 0.000 0.489 502 T N 0.407 114.848 114.554 -0.187 0.000 2.720 502 T HA -0.210 4.143 4.350 0.004 0.000 0.268 502 T C 1.711 176.327 174.700 -0.139 0.000 1.037 502 T CA 1.886 63.868 62.100 -0.197 0.000 1.144 502 T CB -0.347 68.430 68.868 -0.151 0.000 0.864 502 T HN 0.426 nan 8.240 nan 0.000 0.444 503 E N 0.528 120.649 120.200 -0.131 0.000 2.110 503 E HA -0.045 4.308 4.350 0.004 0.000 0.193 503 E C 2.183 178.695 176.600 -0.147 0.000 0.988 503 E CA 0.824 57.171 56.400 -0.088 0.000 0.804 503 E CB -0.272 29.379 29.700 -0.082 0.000 0.745 503 E HN 0.488 nan 8.360 nan 0.000 0.458 504 I N 0.784 121.193 120.570 -0.268 0.000 2.202 504 I HA -0.298 3.875 4.170 0.004 0.000 0.242 504 I C 2.485 178.444 176.117 -0.264 0.000 1.091 504 I CA 0.664 61.811 61.300 -0.255 0.000 1.368 504 I CB -0.282 37.539 38.000 -0.299 0.000 1.058 504 I HN 0.233 nan 8.210 nan 0.000 0.410 505 C N 0.829 119.871 119.300 -0.431 0.000 2.413 505 C HA -0.178 4.285 4.460 0.004 0.000 0.276 505 C C 2.740 177.725 174.990 -0.008 0.000 1.236 505 C CA 0.749 59.572 59.018 -0.326 0.000 1.735 505 C CB -0.831 26.607 27.740 -0.503 0.000 2.031 505 C HN 0.423 nan 8.230 nan 0.000 0.474 506 I N 0.313 120.934 120.570 0.084 0.000 2.163 506 I HA -0.294 3.878 4.170 0.004 0.000 0.243 506 I C 2.789 178.911 176.117 0.007 0.000 1.085 506 I CA 1.828 63.199 61.300 0.117 0.000 1.347 506 I CB -0.699 37.363 38.000 0.103 0.000 1.044 506 I HN 0.480 nan 8.210 nan 0.000 0.408 507 Q N 0.482 120.255 119.800 -0.046 0.000 2.181 507 Q HA -0.249 4.094 4.340 0.004 0.000 0.205 507 Q C 1.914 177.861 176.000 -0.088 0.000 0.980 507 Q CA 1.281 57.037 55.803 -0.077 0.000 0.862 507 Q CB 0.106 28.780 28.738 -0.106 0.000 0.905 507 Q HN 0.464 nan 8.270 nan 0.000 0.429 508 Q N -1.292 118.457 119.800 -0.085 0.000 2.482 508 Q HA 0.063 4.406 4.340 0.004 0.000 0.209 508 Q C 1.019 176.981 176.000 -0.064 0.000 0.961 508 Q CA 1.022 56.772 55.803 -0.089 0.000 0.945 508 Q CB 1.018 29.688 28.738 -0.113 0.000 1.012 508 Q HN 0.618 nan 8.270 nan 0.000 0.515 509 G N -0.463 108.321 108.800 -0.028 0.000 2.229 509 G HA2 -0.199 3.764 3.960 0.004 0.000 0.189 509 G HA3 -0.199 3.764 3.960 0.004 0.000 0.189 509 G C -0.493 174.434 174.900 0.046 0.000 1.000 509 G CA -0.329 44.761 45.100 -0.016 0.000 0.663 509 G HN 0.278 nan 8.290 nan 0.000 0.493 510 W N 3.737 124.969 121.300 -0.114 0.000 2.251 510 W HA 0.581 5.244 4.660 0.004 0.000 0.327 510 W C 0.397 176.885 176.519 -0.050 0.000 1.361 510 W CA -0.284 57.010 57.345 -0.086 0.000 1.234 510 W CB 0.508 29.914 29.460 -0.090 0.000 1.212 510 W HN 0.050 nan 8.180 nan 0.000 0.557 511 K N 6.436 126.513 120.400 -0.537 0.000 2.250 511 K HA 0.465 4.787 4.320 0.004 0.000 0.280 511 K C 0.063 176.006 176.600 -1.096 0.000 1.098 511 K CA -0.430 55.510 56.287 -0.578 0.000 0.916 511 K CB 0.366 32.667 32.500 -0.331 0.000 1.209 511 K HN 0.477 nan 8.250 nan 0.000 0.461 512 A N 4.539 126.701 122.820 -1.096 0.000 2.409 512 A HA 0.198 4.521 4.320 0.004 0.000 0.262 512 A C -1.220 176.018 177.584 -0.577 0.000 1.113 512 A CA -1.127 50.180 52.037 -1.217 0.000 0.790 512 A CB 0.070 18.726 19.000 -0.572 0.000 1.046 512 A HN 0.532 nan 8.150 nan 0.000 0.496 513 P HA -0.049 nan 4.420 nan 0.000 0.241 513 P C -0.156 177.033 177.300 -0.186 0.000 1.191 513 P CA 0.019 63.012 63.100 -0.178 0.000 0.771 513 P CB 0.006 31.691 31.700 -0.025 0.000 0.929 514 R N -0.454 119.867 120.500 -0.298 0.000 3.251 514 R HA -0.110 4.233 4.340 0.004 0.000 0.249 514 R C 0.762 176.926 176.300 -0.227 0.000 0.949 514 R CA 0.310 56.020 56.100 -0.651 0.000 0.645 514 R CB -2.397 27.491 30.300 -0.688 0.000 1.065 514 R HN 0.369 nan 8.270 nan 0.000 0.452 515 G N -0.541 108.299 108.800 0.066 0.000 2.887 515 G HA2 0.401 4.363 3.960 0.004 0.000 0.277 515 G HA3 0.401 4.363 3.960 0.004 0.000 0.277 515 G C 0.191 175.187 174.900 0.159 0.000 1.346 515 G CA -0.615 44.546 45.100 0.101 0.000 1.058 515 G HN 0.226 nan 8.290 nan 0.000 0.535 516 R N -1.578 118.958 120.500 0.060 0.000 2.246 516 R HA 0.223 4.565 4.340 0.004 0.000 0.199 516 R C -0.185 175.800 176.300 -0.525 0.000 0.984 516 R CA 0.431 56.433 56.100 -0.163 0.000 1.015 516 R CB -0.004 30.177 30.300 -0.198 0.000 0.930 516 R HN 0.350 nan 8.270 nan 0.000 0.475 517 F N 1.146 121.116 119.950 0.033 0.000 2.566 517 F HA 0.269 4.799 4.527 0.004 0.000 0.347 517 F C -1.104 174.770 175.800 0.123 0.000 1.515 517 F CA -1.088 56.747 58.000 -0.275 0.000 1.103 517 F CB 0.935 39.604 39.000 -0.552 0.000 1.385 517 F HN -0.218 nan 8.300 nan 0.000 0.560 518 D N 1.719 122.383 120.400 0.439 0.000 2.295 518 D HA 0.203 4.845 4.640 0.004 0.000 0.248 518 D C 0.191 176.807 176.300 0.526 0.000 1.154 518 D CA -0.002 54.296 54.000 0.497 0.000 0.857 518 D CB 2.393 43.534 40.800 0.569 0.000 1.117 518 D HN -0.048 nan 8.370 nan 0.000 0.468 519 V N 3.632 123.792 119.914 0.410 0.000 2.529 519 V HA -0.002 4.120 4.120 0.004 0.000 0.292 519 V C 1.028 177.152 176.094 0.050 0.000 1.028 519 V CA -0.295 62.100 62.300 0.159 0.000 1.074 519 V CB 0.202 32.074 31.823 0.082 0.000 0.958 519 V HN 0.349 nan 8.190 nan 0.000 0.481 520 L N 8.369 129.521 121.223 -0.118 0.000 2.467 520 L HA 0.297 4.640 4.340 0.004 0.000 0.270 520 L C -1.659 175.012 176.870 -0.332 0.000 1.205 520 L CA -1.194 53.437 54.840 -0.349 0.000 0.828 520 L CB 0.619 42.576 42.059 -0.169 0.000 1.101 520 L HN 0.494 nan 8.230 nan 0.000 0.479 521 P HA 0.224 nan 4.420 nan 0.000 0.278 521 P C -1.057 176.182 177.300 -0.103 0.000 1.258 521 P CA -0.573 62.330 63.100 -0.329 0.000 0.811 521 P CB 1.006 32.366 31.700 -0.567 0.000 1.063 522 L N 1.328 122.576 121.223 0.040 0.000 2.349 522 L HA 0.281 4.624 4.340 0.004 0.000 0.275 522 L C 0.451 177.411 176.870 0.150 0.000 1.115 522 L CA -0.729 54.198 54.840 0.145 0.000 0.820 522 L CB 0.437 42.634 42.059 0.231 0.000 1.135 522 L HN 0.248 nan 8.230 nan 0.000 0.445 523 L N 5.443 126.785 121.223 0.199 0.000 2.318 523 L HA 0.503 4.846 4.340 0.004 0.000 0.277 523 L C -0.839 176.052 176.870 0.035 0.000 1.008 523 L CA -0.049 54.827 54.840 0.061 0.000 0.846 523 L CB 0.924 43.051 42.059 0.114 0.000 1.220 523 L HN 0.367 nan 8.230 nan 0.000 0.423 524 L N 4.368 125.597 121.223 0.011 0.000 2.322 524 L HA 0.587 4.930 4.340 0.004 0.000 0.281 524 L C -0.279 176.512 176.870 -0.132 0.000 1.014 524 L CA -0.526 54.312 54.840 -0.004 0.000 0.815 524 L CB 1.790 43.880 42.059 0.052 0.000 1.247 524 L HN 0.576 nan 8.230 nan 0.000 0.421 525 Q N 2.777 122.506 119.800 -0.118 0.000 2.348 525 Q HA 0.728 5.071 4.340 0.004 0.000 0.265 525 Q C -1.336 174.515 176.000 -0.248 0.000 0.998 525 Q CA -0.588 55.111 55.803 -0.172 0.000 0.831 525 Q CB 2.016 30.754 28.738 0.001 0.000 1.251 525 Q HN 0.787 nan 8.270 nan 0.000 0.456 526 A N 4.235 126.833 122.820 -0.370 0.000 2.331 526 A HA 0.381 4.703 4.320 0.004 0.000 0.320 526 A C 0.087 177.156 177.584 -0.857 0.000 1.138 526 A CA -0.414 51.136 52.037 -0.811 0.000 0.790 526 A CB 0.751 19.500 19.000 -0.418 0.000 1.206 526 A HN 1.121 nan 8.150 nan 0.000 0.470 527 N N 1.073 118.868 118.700 -1.509 0.000 2.721 527 N HA -0.253 4.489 4.740 0.004 0.000 0.249 527 N C 1.020 176.406 175.510 -0.207 0.000 1.072 527 N CA 1.321 54.046 53.050 -0.542 0.000 0.710 527 N CB -0.659 37.707 38.487 -0.203 0.000 0.993 527 N HN 2.245 nan 8.380 nan 0.000 0.547 528 G N -1.261 107.404 108.800 -0.225 0.000 2.184 528 G HA2 -0.331 3.631 3.960 0.004 0.000 0.264 528 G HA3 -0.331 3.631 3.960 0.004 0.000 0.264 528 G C 0.189 175.055 174.900 -0.058 0.000 0.975 528 G CA 0.585 45.607 45.100 -0.130 0.000 0.642 528 G HN 0.596 nan 8.290 nan 0.000 0.536 529 N N 1.252 119.889 118.700 -0.105 0.000 2.381 529 N HA 0.298 5.041 4.740 0.004 0.000 0.254 529 N C -0.030 175.423 175.510 -0.094 0.000 1.264 529 N CA -0.266 52.749 53.050 -0.058 0.000 0.942 529 N CB 0.329 38.771 38.487 -0.074 0.000 1.190 529 N HN 0.182 nan 8.380 nan 0.000 0.495 530 D N 1.229 121.586 120.400 -0.072 0.000 2.423 530 D HA 0.106 4.749 4.640 0.004 0.000 0.238 530 D C -1.800 174.270 176.300 -0.383 0.000 1.142 530 D CA -0.461 53.382 54.000 -0.262 0.000 0.884 530 D CB 0.120 40.925 40.800 0.009 0.000 1.199 530 D HN 0.294 nan 8.370 nan 0.000 0.438 531 P HA 0.134 nan 4.420 nan 0.000 0.272 531 P C -0.696 176.373 177.300 -0.384 0.000 1.230 531 P CA -0.171 62.537 63.100 -0.653 0.000 0.788 531 P CB 1.105 31.985 31.700 -1.366 0.000 0.949 532 E N 0.476 120.502 120.200 -0.290 0.000 2.288 532 E HA 0.470 4.822 4.350 0.004 0.000 0.268 532 E C -0.665 175.672 176.600 -0.438 0.000 0.885 532 E CA -0.941 55.258 56.400 -0.335 0.000 0.767 532 E CB 1.715 31.223 29.700 -0.320 0.000 1.220 532 E HN 0.340 nan 8.360 nan 0.000 0.427 533 L N 2.512 123.378 121.223 -0.595 0.000 2.334 533 L HA 0.502 4.844 4.340 0.004 0.000 0.277 533 L C -0.936 175.360 176.870 -0.957 0.000 1.075 533 L CA -0.243 54.281 54.840 -0.527 0.000 0.804 533 L CB 0.307 42.176 42.059 -0.317 0.000 1.174 533 L HN 0.441 nan 8.230 nan 0.000 0.438 534 F N 0.708 120.498 119.950 -0.267 0.000 2.596 534 F HA 0.329 4.858 4.527 0.004 0.000 0.311 534 F C -0.184 175.482 175.800 -0.223 0.000 1.116 534 F CA -0.667 57.075 58.000 -0.431 0.000 0.957 534 F CB 1.747 40.254 39.000 -0.822 0.000 1.250 534 F HN 0.347 nan 8.300 nan 0.000 0.444 535 Q N 3.729 123.524 119.800 -0.007 0.000 2.278 535 Q HA 0.523 4.866 4.340 0.004 0.000 0.257 535 Q C -0.787 175.372 176.000 0.265 0.000 0.928 535 Q CA -0.530 55.340 55.803 0.113 0.000 0.932 535 Q CB 1.228 30.041 28.738 0.125 0.000 1.221 535 Q HN 0.727 nan 8.270 nan 0.000 0.434 536 I N 6.421 127.154 120.570 0.272 0.000 2.556 536 I HA 0.118 4.290 4.170 0.004 0.000 0.284 536 I C -1.944 174.299 176.117 0.210 0.000 1.114 536 I CA -1.970 59.507 61.300 0.294 0.000 1.418 536 I CB 0.700 38.779 38.000 0.132 0.000 1.394 536 I HN 0.465 nan 8.210 nan 0.000 0.552 537 P HA -0.015 nan 4.420 nan 0.000 0.256 537 P C -2.008 175.354 177.300 0.102 0.000 1.173 537 P CA -0.639 62.549 63.100 0.147 0.000 0.768 537 P CB 0.071 31.841 31.700 0.116 0.000 0.758 538 P HA -0.247 nan 4.420 nan 0.000 0.217 538 P C 1.421 178.762 177.300 0.067 0.000 1.151 538 P CA 1.435 64.588 63.100 0.088 0.000 0.849 538 P CB -0.236 31.519 31.700 0.093 0.000 0.787 539 E N -0.618 119.618 120.200 0.060 0.000 2.333 539 E HA -0.154 4.198 4.350 0.004 0.000 0.198 539 E C 1.281 177.903 176.600 0.037 0.000 1.007 539 E CA 1.120 57.547 56.400 0.045 0.000 0.845 539 E CB -0.857 28.867 29.700 0.040 0.000 0.766 539 E HN 0.237 nan 8.360 nan 0.000 0.507 540 L N 0.822 122.068 121.223 0.039 0.000 2.554 540 L HA 0.109 4.451 4.340 0.004 0.000 0.225 540 L C 0.534 177.422 176.870 0.031 0.000 1.104 540 L CA 0.276 55.132 54.840 0.028 0.000 0.866 540 L CB 0.641 42.709 42.059 0.014 0.000 1.047 540 L HN -0.117 nan 8.230 nan 0.000 0.468 541 V N 1.714 121.651 119.914 0.038 0.000 2.339 541 V HA 0.186 4.308 4.120 0.004 0.000 0.261 541 V C -0.015 176.111 176.094 0.054 0.000 1.058 541 V CA -0.671 61.652 62.300 0.039 0.000 0.897 541 V CB 1.011 32.855 31.823 0.034 0.000 1.052 541 V HN -0.003 nan 8.190 nan 0.000 0.480 542 L N 5.950 127.209 121.223 0.059 0.000 2.319 542 L HA 0.483 4.825 4.340 0.004 0.000 0.280 542 L C 0.125 177.033 176.870 0.064 0.000 1.099 542 L CA 0.710 55.578 54.840 0.046 0.000 0.828 542 L CB 0.562 42.643 42.059 0.036 0.000 1.150 542 L HN 0.660 nan 8.230 nan 0.000 0.442 543 E N 3.340 123.555 120.200 0.025 0.000 2.312 543 E HA 0.613 4.965 4.350 0.004 0.000 0.267 543 E C -1.501 175.041 176.600 -0.096 0.000 0.894 543 E CA -1.007 55.404 56.400 0.019 0.000 0.773 543 E CB 2.561 32.307 29.700 0.077 0.000 1.241 543 E HN 0.357 nan 8.360 nan 0.000 0.432 544 V N 2.810 122.629 119.914 -0.159 0.000 2.407 544 V HA 0.317 4.440 4.120 0.004 0.000 0.291 544 V C -2.468 173.565 176.094 -0.102 0.000 1.018 544 V CA -2.086 60.059 62.300 -0.258 0.000 0.842 544 V CB 1.483 32.877 31.823 -0.714 0.000 0.996 544 V HN 0.526 nan 8.190 nan 0.000 0.426 545 P HA 0.282 nan 4.420 nan 0.000 0.276 545 P C -0.721 176.603 177.300 0.040 0.000 1.235 545 P CA -0.204 62.882 63.100 -0.022 0.000 0.772 545 P CB 0.467 32.156 31.700 -0.018 0.000 0.871 546 I N 4.656 125.296 120.570 0.117 0.000 2.315 546 I HA 0.349 4.521 4.170 0.004 0.000 0.291 546 I C 1.005 177.293 176.117 0.284 0.000 1.006 546 I CA -0.333 61.098 61.300 0.218 0.000 1.265 546 I CB 0.200 38.414 38.000 0.356 0.000 1.387 546 I HN 0.441 nan 8.210 nan 0.000 0.475 547 R N 5.138 125.761 120.500 0.205 0.000 2.888 547 R HA 0.534 4.876 4.340 0.004 0.000 0.264 547 R C -1.172 175.167 176.300 0.065 0.000 1.045 547 R CA -0.693 55.546 56.100 0.233 0.000 0.962 547 R CB 2.090 32.504 30.300 0.191 0.000 1.210 547 R HN 0.579 nan 8.270 nan 0.000 0.479 548 H N 1.463 120.453 119.070 -0.133 0.000 2.492 548 H HA 0.310 4.868 4.556 0.004 0.000 0.345 548 H C -1.774 173.296 175.328 -0.430 0.000 1.136 548 H CA -2.103 53.701 56.048 -0.408 0.000 1.202 548 H CB 2.445 31.846 29.762 -0.602 0.000 1.524 548 H HN 0.335 nan 8.280 nan 0.000 0.506 549 P HA -0.086 nan 4.420 nan 0.000 0.220 549 P C 0.354 177.433 177.300 -0.368 0.000 1.148 549 P CA 1.326 63.833 63.100 -0.990 0.000 0.803 549 P CB 0.752 31.602 31.700 -1.417 0.000 0.782 550 K N -2.012 118.319 120.400 -0.114 0.000 2.435 550 K HA 0.205 4.528 4.320 0.004 0.000 0.199 550 K C 0.579 177.181 176.600 0.003 0.000 1.153 550 K CA -0.040 56.179 56.287 -0.114 0.000 0.974 550 K CB 0.426 32.796 32.500 -0.217 0.000 0.997 550 K HN 0.115 nan 8.250 nan 0.000 0.547 551 F N 2.585 122.388 119.950 -0.245 0.000 2.335 551 F HA 0.100 4.629 4.527 0.004 0.000 0.365 551 F C 1.215 176.715 175.800 -0.500 0.000 1.122 551 F CA -0.774 56.851 58.000 -0.625 0.000 1.151 551 F CB 0.750 38.953 39.000 -1.329 0.000 1.282 551 F HN 0.078 nan 8.300 nan 0.000 0.513 552 D N 4.849 125.215 120.400 -0.057 0.000 2.310 552 D HA -0.151 4.492 4.640 0.004 0.000 0.212 552 D C 1.526 177.873 176.300 0.078 0.000 0.965 552 D CA 0.913 54.932 54.000 0.033 0.000 0.879 552 D CB 0.171 41.029 40.800 0.098 0.000 0.921 552 D HN 0.750 nan 8.370 nan 0.000 0.510 553 W N -0.608 120.788 121.300 0.161 0.000 2.905 553 W HA 0.039 4.701 4.660 0.004 0.000 0.251 553 W C 1.460 178.044 176.519 0.109 0.000 1.305 553 W CA -0.607 56.793 57.345 0.091 0.000 1.465 553 W CB -1.338 28.131 29.460 0.014 0.000 1.122 553 W HN -0.170 nan 8.180 nan 0.000 0.659 554 F N 3.870 123.628 119.950 -0.320 0.000 2.095 554 F HA -0.259 4.270 4.527 0.004 0.000 0.298 554 F C 2.782 178.617 175.800 0.059 0.000 1.104 554 F CA 3.328 61.221 58.000 -0.178 0.000 1.232 554 F CB -0.216 38.611 39.000 -0.289 0.000 0.987 554 F HN -0.159 nan 8.300 nan 0.000 0.475 555 K N -0.370 120.180 120.400 0.251 0.000 2.160 555 K HA -0.219 4.103 4.320 0.004 0.000 0.206 555 K C 1.271 177.938 176.600 0.111 0.000 1.047 555 K CA 2.013 58.413 56.287 0.188 0.000 0.930 555 K CB -0.706 31.884 32.500 0.149 0.000 0.720 555 K HN 0.234 nan 8.250 nan 0.000 0.450 556 D N 1.162 121.633 120.400 0.119 0.000 2.371 556 D HA -0.040 4.603 4.640 0.004 0.000 0.221 556 D C 1.725 178.058 176.300 0.055 0.000 0.986 556 D CA 0.573 54.630 54.000 0.096 0.000 0.899 556 D CB 0.073 40.949 40.800 0.126 0.000 0.902 556 D HN 0.315 nan 8.370 nan 0.000 0.530 557 L N -0.072 121.150 121.223 -0.000 0.000 2.376 557 L HA -0.008 4.334 4.340 0.004 0.000 0.219 557 L C 1.585 178.453 176.870 -0.003 0.000 1.133 557 L CA 0.620 55.423 54.840 -0.062 0.000 0.816 557 L CB -0.358 41.535 42.059 -0.276 0.000 0.933 557 L HN 0.109 nan 8.230 nan 0.000 0.449 558 G N 0.596 109.410 108.800 0.024 0.000 2.160 558 G HA2 -0.276 3.687 3.960 0.004 0.000 0.251 558 G HA3 -0.276 3.687 3.960 0.004 0.000 0.251 558 G C 0.103 175.025 174.900 0.037 0.000 1.008 558 G CA -0.050 45.084 45.100 0.058 0.000 0.724 558 G HN 0.247 nan 8.290 nan 0.000 0.514 559 L N -0.368 120.835 121.223 -0.034 0.000 2.357 559 L HA 0.791 5.133 4.340 0.004 0.000 0.273 559 L C 0.647 177.400 176.870 -0.196 0.000 1.080 559 L CA -0.464 54.287 54.840 -0.150 0.000 0.803 559 L CB 1.576 43.530 42.059 -0.175 0.000 1.174 559 L HN 0.490 nan 8.230 nan 0.000 0.443 560 K N 0.966 121.123 120.400 -0.405 0.000 2.607 560 K HA 0.467 4.790 4.320 0.004 0.000 0.287 560 K C -2.114 174.519 176.600 0.055 0.000 0.996 560 K CA -1.059 55.121 56.287 -0.178 0.000 0.876 560 K CB 2.156 34.466 32.500 -0.316 0.000 1.496 560 K HN 0.589 nan 8.250 nan 0.000 0.415 561 W N 2.138 123.446 121.300 0.014 0.000 3.118 561 W HA 0.357 5.020 4.660 0.005 0.000 0.328 561 W C -1.225 175.382 176.519 0.147 0.000 1.239 561 W CA -0.839 56.585 57.345 0.132 0.000 1.176 561 W CB 1.657 31.089 29.460 -0.048 0.000 1.433 561 W HN 0.700 nan 8.180 nan 0.000 0.562 562 Y N 0.557 120.785 120.300 -0.120 0.000 2.326 562 Y HA 0.504 5.056 4.550 0.004 0.000 0.333 562 Y C 1.062 177.174 175.900 0.354 0.000 1.240 562 Y CA 0.279 58.384 58.100 0.009 0.000 1.365 562 Y CB 0.156 38.488 38.460 -0.214 0.000 1.289 562 Y HN 0.436 nan 8.280 nan 0.000 0.548 563 G N 1.612 110.655 108.800 0.404 0.000 2.551 563 G HA2 -0.004 3.959 3.960 0.004 0.000 0.216 563 G HA3 -0.004 3.959 3.960 0.004 0.000 0.216 563 G C -0.240 175.014 174.900 0.590 0.000 1.137 563 G CA -0.016 45.401 45.100 0.527 0.000 0.798 563 G HN 0.544 nan 8.290 nan 0.000 0.536 564 L N 2.746 124.262 121.223 0.488 0.000 2.264 564 L HA 0.471 4.813 4.340 0.004 0.000 0.287 564 L C -2.294 174.734 176.870 0.264 0.000 1.039 564 L CA -2.706 52.324 54.840 0.317 0.000 0.829 564 L CB 1.454 43.629 42.059 0.193 0.000 1.211 564 L HN -0.173 nan 8.230 nan 0.000 0.427 565 P HA 0.311 nan 4.420 nan 0.000 0.287 565 P C -1.290 175.911 177.300 -0.165 0.000 1.294 565 P CA -0.343 62.619 63.100 -0.231 0.000 0.776 565 P CB 1.437 32.569 31.700 -0.947 0.000 0.889 566 A N 4.472 127.194 122.820 -0.162 0.000 2.943 566 A HA 0.334 4.657 4.320 0.004 0.000 0.327 566 A C -0.168 177.162 177.584 -0.423 0.000 1.141 566 A CA -0.624 51.239 52.037 -0.289 0.000 0.773 566 A CB 0.383 19.229 19.000 -0.257 0.000 1.143 566 A HN 0.301 nan 8.150 nan 0.000 0.463 567 V N 2.446 121.966 119.914 -0.656 0.000 2.557 567 V HA 0.093 4.216 4.120 0.004 0.000 0.301 567 V C 1.330 176.990 176.094 -0.723 0.000 1.026 567 V CA 1.676 63.536 62.300 -0.733 0.000 1.137 567 V CB 0.843 32.043 31.823 -1.038 0.000 0.917 567 V HN 1.070 nan 8.190 nan 0.000 0.484 568 S N 1.660 117.130 115.700 -0.383 0.000 2.780 568 S HA 0.077 4.550 4.470 0.004 0.000 0.248 568 S C 0.753 175.288 174.600 -0.107 0.000 1.036 568 S CA -0.038 58.025 58.200 -0.229 0.000 1.061 568 S CB -0.049 63.053 63.200 -0.164 0.000 1.037 568 S HN 0.827 nan 8.310 nan 0.000 0.584 569 N N 1.085 119.720 118.700 -0.108 0.000 2.204 569 N HA 0.315 5.057 4.740 0.004 0.000 0.219 569 N C -0.043 175.479 175.510 0.019 0.000 1.151 569 N CA -0.324 52.698 53.050 -0.047 0.000 0.867 569 N CB -0.232 38.211 38.487 -0.073 0.000 1.043 569 N HN 0.378 nan 8.380 nan 0.000 0.516 570 M N 0.436 120.070 119.600 0.057 0.000 2.471 570 M HA 0.366 4.848 4.480 0.004 0.000 0.309 570 M C -0.484 175.939 176.300 0.205 0.000 1.186 570 M CA -0.926 54.464 55.300 0.150 0.000 1.008 570 M CB 2.170 34.888 32.600 0.196 0.000 1.551 570 M HN 0.035 nan 8.290 nan 0.000 0.477 571 L N 2.558 123.901 121.223 0.201 0.000 2.296 571 L HA 0.525 4.868 4.340 0.004 0.000 0.286 571 L C -1.414 175.585 176.870 0.215 0.000 1.023 571 L CA -0.974 53.977 54.840 0.185 0.000 0.812 571 L CB 1.193 43.310 42.059 0.096 0.000 1.223 571 L HN 0.584 nan 8.230 nan 0.000 0.421 572 L N 5.167 126.526 121.223 0.227 0.000 2.257 572 L HA 0.418 4.761 4.340 0.004 0.000 0.290 572 L C -0.387 176.519 176.870 0.060 0.000 1.044 572 L CA 0.276 55.151 54.840 0.058 0.000 0.810 572 L CB 1.183 43.290 42.059 0.080 0.000 1.193 572 L HN 0.692 nan 8.230 nan 0.000 0.425 573 E N 5.962 126.115 120.200 -0.079 0.000 2.134 573 E HA 0.466 4.818 4.350 0.004 0.000 0.278 573 E C -1.380 175.150 176.600 -0.116 0.000 0.959 573 E CA -0.461 55.903 56.400 -0.062 0.000 0.783 573 E CB 0.919 30.575 29.700 -0.074 0.000 1.095 573 E HN 0.714 nan 8.360 nan 0.000 0.399 574 I N 3.524 124.028 120.570 -0.111 0.000 2.468 574 I HA 0.283 4.456 4.170 0.004 0.000 0.285 574 I C 0.686 176.544 176.117 -0.431 0.000 1.039 574 I CA -0.623 60.478 61.300 -0.332 0.000 1.074 574 I CB 1.954 39.745 38.000 -0.347 0.000 1.228 574 I HN 0.878 nan 8.210 nan 0.000 0.436 575 G N 4.207 112.724 108.800 -0.473 0.000 2.283 575 G HA2 -0.150 3.812 3.960 0.004 0.000 0.280 575 G HA3 -0.150 3.812 3.960 0.004 0.000 0.280 575 G C 1.027 175.944 174.900 0.029 0.000 1.029 575 G CA 0.744 45.753 45.100 -0.152 0.000 0.840 575 G HN 1.530 nan 8.290 nan 0.000 0.505 576 G N -1.998 106.785 108.800 -0.029 0.000 2.225 576 G HA2 -0.244 3.718 3.960 0.004 0.000 0.254 576 G HA3 -0.244 3.718 3.960 0.004 0.000 0.254 576 G C 0.532 175.390 174.900 -0.070 0.000 0.988 576 G CA 0.523 45.620 45.100 -0.005 0.000 0.625 576 G HN 1.316 nan 8.290 nan 0.000 0.527 577 L N 0.858 121.984 121.223 -0.161 0.000 2.395 577 L HA 0.537 4.879 4.340 0.004 0.000 0.269 577 L C 0.332 176.985 176.870 -0.361 0.000 1.133 577 L CA -0.357 54.281 54.840 -0.337 0.000 0.812 577 L CB 0.944 42.692 42.059 -0.519 0.000 1.125 577 L HN 0.181 nan 8.230 nan 0.000 0.452 578 E N 2.801 122.729 120.200 -0.453 0.000 2.129 578 E HA 0.331 4.683 4.350 0.004 0.000 0.268 578 E C -1.449 174.872 176.600 -0.467 0.000 0.900 578 E CA -0.345 55.863 56.400 -0.319 0.000 0.755 578 E CB 1.359 30.962 29.700 -0.161 0.000 1.117 578 E HN 0.281 nan 8.360 nan 0.000 0.410 579 F N 1.974 121.901 119.950 -0.039 0.000 2.303 579 F HA 0.088 4.618 4.527 0.004 0.000 0.368 579 F C 1.522 177.359 175.800 0.062 0.000 1.105 579 F CA -0.488 57.512 58.000 -0.001 0.000 1.153 579 F CB 1.066 40.049 39.000 -0.028 0.000 1.362 579 F HN 0.409 nan 8.300 nan 0.000 0.511 580 S N 1.212 117.018 115.700 0.176 0.000 2.515 580 S HA 0.248 4.720 4.470 0.004 0.000 0.231 580 S C 0.786 175.511 174.600 0.207 0.000 0.987 580 S CA 0.236 58.532 58.200 0.160 0.000 0.936 580 S CB 0.056 63.322 63.200 0.110 0.000 0.766 580 S HN 0.487 nan 8.310 nan 0.000 0.528 581 A N 1.029 124.026 122.820 0.296 0.000 2.466 581 A HA 0.586 4.909 4.320 0.004 0.000 0.291 581 A C -0.090 177.731 177.584 0.395 0.000 1.234 581 A CA -0.668 51.579 52.037 0.350 0.000 0.752 581 A CB 0.203 19.455 19.000 0.421 0.000 1.153 581 A HN 0.973 nan 8.150 nan 0.000 0.458 582 C N 0.828 120.306 119.300 0.296 0.000 3.327 582 C HA 0.468 4.930 4.460 0.004 0.000 0.192 582 C C -2.657 172.462 174.990 0.215 0.000 1.603 582 C CA -1.908 57.255 59.018 0.243 0.000 1.222 582 C CB -0.282 27.637 27.740 0.297 0.000 1.981 582 C HN 0.574 nan 8.230 nan 0.000 0.563 583 P HA 0.202 nan 4.420 nan 0.000 0.262 583 P C -0.549 176.799 177.300 0.079 0.000 1.182 583 P CA 1.160 64.238 63.100 -0.038 0.000 0.761 583 P CB 0.296 31.957 31.700 -0.065 0.000 0.795 584 F N 0.192 120.090 119.950 -0.087 0.000 2.603 584 F HA 0.795 5.325 4.527 0.004 0.000 0.317 584 F C -0.631 175.092 175.800 -0.128 0.000 1.066 584 F CA -1.243 56.710 58.000 -0.079 0.000 0.941 584 F CB 1.635 40.444 39.000 -0.318 0.000 1.291 584 F HN 0.401 nan 8.300 nan 0.000 0.472 585 S N -0.077 115.728 115.700 0.175 0.000 2.550 585 S HA 0.909 5.381 4.470 0.004 0.000 0.270 585 S C -0.701 173.871 174.600 -0.047 0.000 1.145 585 S CA -0.189 58.038 58.200 0.045 0.000 0.852 585 S CB 1.438 64.723 63.200 0.142 0.000 1.119 585 S HN 1.445 nan 8.310 nan 0.000 0.465 586 G N 0.063 108.785 108.800 -0.129 0.000 3.009 586 G HA2 0.727 4.689 3.960 0.004 0.000 0.193 586 G HA3 0.727 4.689 3.960 0.004 0.000 0.193 586 G C -1.331 173.593 174.900 0.040 0.000 1.636 586 G CA -0.072 44.876 45.100 -0.254 0.000 0.832 586 G HN 1.284 nan 8.290 nan 0.000 0.795 587 W N -1.612 119.680 121.300 -0.013 0.000 3.153 587 W HA 0.750 5.413 4.660 0.004 0.000 0.316 587 W C -1.775 174.731 176.519 -0.021 0.000 1.255 587 W CA -2.185 55.166 57.345 0.010 0.000 1.192 587 W CB 0.265 29.779 29.460 0.090 0.000 1.400 587 W HN 0.417 nan 8.180 nan 0.000 0.568 588 Y N 2.719 123.205 120.300 0.308 0.000 2.336 588 Y HA 0.326 4.879 4.550 0.004 0.000 0.331 588 Y C 0.984 176.936 175.900 0.086 0.000 1.211 588 Y CA -0.589 57.569 58.100 0.095 0.000 1.346 588 Y CB 1.236 39.649 38.460 -0.079 0.000 1.271 588 Y HN 0.445 nan 8.280 nan 0.000 0.538 589 M N 2.263 122.000 119.600 0.227 0.000 2.209 589 M HA 0.332 4.815 4.480 0.004 0.000 0.355 589 M C 1.135 177.424 176.300 -0.018 0.000 1.171 589 M CA -0.005 55.361 55.300 0.110 0.000 1.069 589 M CB 1.264 33.906 32.600 0.071 0.000 1.622 589 M HN 0.886 nan 8.290 nan 0.000 0.459 590 G N 1.461 110.211 108.800 -0.084 0.000 2.505 590 G HA2 -0.300 3.663 3.960 0.004 0.000 0.220 590 G HA3 -0.300 3.663 3.960 0.004 0.000 0.220 590 G C 1.162 175.907 174.900 -0.259 0.000 1.145 590 G CA 1.724 46.693 45.100 -0.218 0.000 0.761 590 G HN 0.893 nan 8.290 nan 0.000 0.571 591 T N -0.727 113.711 114.554 -0.193 0.000 2.881 591 T HA -0.058 4.295 4.350 0.004 0.000 0.270 591 T C 1.928 176.463 174.700 -0.275 0.000 1.068 591 T CA 1.636 63.582 62.100 -0.256 0.000 1.131 591 T CB -0.304 68.385 68.868 -0.299 0.000 0.871 591 T HN 0.545 nan 8.240 nan 0.000 0.479 592 E N 0.896 120.952 120.200 -0.242 0.000 2.118 592 E HA -0.052 4.300 4.350 0.004 0.000 0.195 592 E C 2.053 178.367 176.600 -0.477 0.000 0.992 592 E CA 1.401 57.662 56.400 -0.231 0.000 0.804 592 E CB -0.299 29.402 29.700 0.002 0.000 0.741 592 E HN 0.606 nan 8.360 nan 0.000 0.458 593 I N 0.140 120.269 120.570 -0.735 0.000 2.385 593 I HA -0.033 4.140 4.170 0.004 0.000 0.244 593 I C 2.590 178.147 176.117 -0.933 0.000 1.089 593 I CA 0.827 61.424 61.300 -1.173 0.000 1.410 593 I CB -0.452 36.718 38.000 -1.383 0.000 1.117 593 I HN 0.090 nan 8.210 nan 0.000 0.429 594 G N 0.633 109.098 108.800 -0.559 0.000 2.422 594 G HA2 -0.129 3.834 3.960 0.004 0.000 0.218 594 G HA3 -0.129 3.834 3.960 0.004 0.000 0.218 594 G C 1.597 176.420 174.900 -0.128 0.000 1.146 594 G CA 1.010 45.966 45.100 -0.239 0.000 0.769 594 G HN 0.207 nan 8.290 nan 0.000 0.547 595 V N 0.340 120.136 119.914 -0.198 0.000 2.391 595 V HA 0.050 4.173 4.120 0.004 0.000 0.237 595 V C 2.830 178.849 176.094 -0.124 0.000 1.046 595 V CA 1.068 63.283 62.300 -0.141 0.000 1.053 595 V CB -0.332 31.379 31.823 -0.186 0.000 0.704 595 V HN 0.127 nan 8.190 nan 0.000 0.475 596 R N 1.011 121.403 120.500 -0.180 0.000 2.055 596 R HA -0.001 4.341 4.340 0.004 0.000 0.228 596 R C 2.040 178.277 176.300 -0.105 0.000 1.143 596 R CA 1.316 57.335 56.100 -0.136 0.000 0.945 596 R CB -1.367 28.842 30.300 -0.151 0.000 0.841 596 R HN 0.474 nan 8.270 nan 0.000 0.429 597 N N 0.509 119.054 118.700 -0.259 0.000 2.166 597 N HA -0.136 4.606 4.740 0.004 0.000 0.186 597 N C 1.918 177.471 175.510 0.072 0.000 1.019 597 N CA 1.288 54.195 53.050 -0.239 0.000 0.856 597 N CB -0.341 37.580 38.487 -0.943 0.000 0.993 597 N HN 0.441 nan 8.380 nan 0.000 0.426 598 Y N -0.842 119.396 120.300 -0.103 0.000 2.389 598 Y HA 0.074 4.626 4.550 0.004 0.000 0.292 598 Y C 1.833 177.791 175.900 0.097 0.000 1.117 598 Y CA 0.105 58.229 58.100 0.040 0.000 1.195 598 Y CB 0.336 38.793 38.460 -0.006 0.000 1.076 598 Y HN 0.052 nan 8.280 nan 0.000 0.548 599 C N -0.552 118.865 119.300 0.195 0.000 3.070 599 C HA 0.155 4.617 4.460 0.004 0.000 0.280 599 C C 0.260 175.296 174.990 0.077 0.000 1.264 599 C CA -0.664 58.430 59.018 0.127 0.000 1.690 599 C CB -0.835 26.953 27.740 0.081 0.000 2.049 599 C HN 0.238 nan 8.230 nan 0.000 0.636 600 D N 1.854 122.294 120.400 0.067 0.000 2.443 600 D HA 0.032 4.674 4.640 0.004 0.000 0.239 600 D C 1.041 177.380 176.300 0.065 0.000 1.136 600 D CA 0.387 54.412 54.000 0.042 0.000 0.879 600 D CB 0.508 41.330 40.800 0.036 0.000 1.195 600 D HN 0.195 nan 8.370 nan 0.000 0.443 601 N N 0.275 119.002 118.700 0.045 0.000 2.289 601 N HA -0.138 4.605 4.740 0.004 0.000 0.184 601 N C 1.313 176.853 175.510 0.049 0.000 1.016 601 N CA 0.660 53.740 53.050 0.050 0.000 0.872 601 N CB -0.049 38.461 38.487 0.038 0.000 0.973 601 N HN 0.371 nan 8.380 nan 0.000 0.433 602 S N -0.484 115.243 115.700 0.044 0.000 2.575 602 S HA 0.240 4.712 4.470 0.004 0.000 0.215 602 S C 1.092 175.720 174.600 0.046 0.000 0.966 602 S CA -0.291 57.933 58.200 0.040 0.000 0.911 602 S CB 0.645 63.867 63.200 0.037 0.000 0.780 602 S HN 0.005 nan 8.310 nan 0.000 0.514 603 R N 0.144 120.688 120.500 0.075 0.000 3.006 603 R HA 0.402 4.744 4.340 0.004 0.000 0.150 603 R C 0.809 177.160 176.300 0.085 0.000 1.285 603 R CA -0.538 55.627 56.100 0.110 0.000 0.813 603 R CB -1.091 29.334 30.300 0.208 0.000 1.582 603 R HN 0.273 nan 8.270 nan 0.000 0.441 604 Y N 1.525 121.940 120.300 0.192 0.000 2.403 604 Y HA -0.128 4.424 4.550 0.004 0.000 0.291 604 Y C 0.660 176.632 175.900 0.121 0.000 1.143 604 Y CA 1.146 59.354 58.100 0.179 0.000 1.257 604 Y CB -0.373 38.258 38.460 0.284 0.000 0.984 604 Y HN 0.503 nan 8.280 nan 0.000 0.550 605 N N 0.553 119.397 118.700 0.241 0.000 2.669 605 N HA -0.225 4.517 4.740 0.004 0.000 0.266 605 N C 0.279 175.884 175.510 0.158 0.000 1.024 605 N CA 0.806 53.953 53.050 0.162 0.000 0.766 605 N CB -1.237 37.314 38.487 0.107 0.000 0.898 605 N HN 0.653 nan 8.380 nan 0.000 0.548 606 I N -2.654 118.019 120.570 0.171 0.000 3.883 606 I HA 0.116 4.289 4.170 0.004 0.000 0.326 606 I C 1.572 177.779 176.117 0.149 0.000 1.283 606 I CA -0.416 60.962 61.300 0.130 0.000 1.161 606 I CB -0.095 37.946 38.000 0.068 0.000 1.012 606 I HN 0.190 nan 8.210 nan 0.000 0.421 607 L N 1.310 122.638 121.223 0.176 0.000 2.021 607 L HA -0.217 4.125 4.340 0.004 0.000 0.215 607 L C 2.682 179.745 176.870 0.322 0.000 1.074 607 L CA 1.917 56.894 54.840 0.229 0.000 0.760 607 L CB -0.600 41.561 42.059 0.170 0.000 0.889 607 L HN 0.392 nan 8.230 nan 0.000 0.433 608 E N -0.219 120.149 120.200 0.280 0.000 2.023 608 E HA -0.309 4.043 4.350 0.004 0.000 0.196 608 E C 2.055 178.695 176.600 0.066 0.000 1.003 608 E CA 1.615 58.131 56.400 0.193 0.000 0.809 608 E CB -0.185 29.580 29.700 0.109 0.000 0.755 608 E HN 0.484 nan 8.360 nan 0.000 0.449 609 E N 0.797 121.022 120.200 0.043 0.000 2.160 609 E HA -0.185 4.168 4.350 0.004 0.000 0.195 609 E C 2.063 178.643 176.600 -0.033 0.000 0.991 609 E CA 1.121 57.508 56.400 -0.022 0.000 0.810 609 E CB 0.182 29.872 29.700 -0.016 0.000 0.742 609 E HN 0.040 nan 8.360 nan 0.000 0.466 610 V N 0.929 120.887 119.914 0.073 0.000 2.379 610 V HA -0.160 3.963 4.120 0.004 0.000 0.245 610 V C 2.457 178.631 176.094 0.132 0.000 1.044 610 V CA 1.530 63.931 62.300 0.169 0.000 1.036 610 V CB -0.581 31.423 31.823 0.302 0.000 0.664 610 V HN 0.436 nan 8.190 nan 0.000 0.453 611 A N 0.067 122.983 122.820 0.161 0.000 1.902 611 A HA -0.234 4.088 4.320 0.004 0.000 0.217 611 A C 2.281 179.819 177.584 -0.077 0.000 1.181 611 A CA 1.960 54.083 52.037 0.144 0.000 0.623 611 A CB -0.395 18.780 19.000 0.292 0.000 0.818 611 A HN 0.552 nan 8.150 nan 0.000 0.443 612 K N -0.176 120.129 120.400 -0.159 0.000 1.985 612 K HA -0.128 4.195 4.320 0.004 0.000 0.210 612 K C 1.950 178.347 176.600 -0.338 0.000 1.047 612 K CA 1.418 57.562 56.287 -0.239 0.000 0.932 612 K CB -0.199 32.169 32.500 -0.220 0.000 0.716 612 K HN 0.214 nan 8.250 nan 0.000 0.439 613 K N 0.638 120.738 120.400 -0.500 0.000 2.160 613 K HA -0.117 4.205 4.320 0.004 0.000 0.206 613 K C 1.880 177.948 176.600 -0.886 0.000 1.047 613 K CA 1.407 57.117 56.287 -0.962 0.000 0.930 613 K CB -0.170 31.257 32.500 -1.788 0.000 0.720 613 K HN 0.310 nan 8.250 nan 0.000 0.450 614 M N 0.216 119.537 119.600 -0.465 0.000 2.556 614 M HA -0.046 4.436 4.480 0.004 0.000 0.245 614 M C -0.346 175.847 176.300 -0.177 0.000 1.128 614 M CA 0.171 55.333 55.300 -0.230 0.000 1.069 614 M CB -0.266 32.336 32.600 0.003 0.000 1.469 614 M HN 0.050 nan 8.290 nan 0.000 0.494 615 D N 1.853 122.125 120.400 -0.212 0.000 2.737 615 D HA -0.162 4.481 4.640 0.004 0.000 0.238 615 D C -1.066 175.175 176.300 -0.098 0.000 1.157 615 D CA 0.415 54.317 54.000 -0.164 0.000 0.694 615 D CB -0.735 39.974 40.800 -0.153 0.000 1.021 615 D HN 0.300 nan 8.370 nan 0.000 0.420 616 L N 0.365 121.539 121.223 -0.081 0.000 2.375 616 L HA 0.386 4.728 4.340 0.004 0.000 0.268 616 L C 0.904 177.720 176.870 -0.091 0.000 1.058 616 L CA -0.975 53.856 54.840 -0.015 0.000 0.803 616 L CB 0.849 42.973 42.059 0.108 0.000 1.212 616 L HN 0.088 nan 8.230 nan 0.000 0.451 617 D N 2.192 122.571 120.400 -0.035 0.000 2.367 617 D HA 0.109 4.751 4.640 0.004 0.000 0.255 617 D C 0.330 176.518 176.300 -0.186 0.000 1.300 617 D CA 0.293 54.248 54.000 -0.076 0.000 0.959 617 D CB 0.734 41.536 40.800 0.003 0.000 1.064 617 D HN 0.359 nan 8.370 nan 0.000 0.509 618 M N 2.785 122.123 119.600 -0.438 0.000 2.453 618 M HA 0.168 4.650 4.480 0.004 0.000 0.239 618 M C 1.608 177.660 176.300 -0.412 0.000 1.151 618 M CA -0.146 54.606 55.300 -0.913 0.000 0.989 618 M CB 0.533 32.410 32.600 -1.205 0.000 1.548 618 M HN 0.149 nan 8.290 nan 0.000 0.479 619 R N 1.758 122.153 120.500 -0.175 0.000 2.153 619 R HA 0.013 4.356 4.340 0.004 0.000 0.218 619 R C 0.131 176.448 176.300 0.029 0.000 1.072 619 R CA 0.844 56.905 56.100 -0.066 0.000 0.990 619 R CB 0.129 30.400 30.300 -0.047 0.000 0.889 619 R HN 0.334 nan 8.270 nan 0.000 0.452 620 K N -0.791 119.668 120.400 0.098 0.000 2.535 620 K HA 0.202 4.524 4.320 0.004 0.000 0.251 620 K C 0.353 177.116 176.600 0.271 0.000 0.942 620 K CA -0.432 55.948 56.287 0.155 0.000 0.798 620 K CB 1.810 34.367 32.500 0.094 0.000 1.267 620 K HN -0.151 nan 8.250 nan 0.000 0.434 621 T N -1.407 113.292 114.554 0.241 0.000 2.778 621 T HA -0.242 4.111 4.350 0.004 0.000 0.269 621 T C 1.766 176.523 174.700 0.095 0.000 1.050 621 T CA 1.876 64.074 62.100 0.164 0.000 1.137 621 T CB -0.622 68.279 68.868 0.055 0.000 0.860 621 T HN 0.670 nan 8.240 nan 0.000 0.468 622 S N 1.900 117.656 115.700 0.093 0.000 2.537 622 S HA -0.079 4.394 4.470 0.004 0.000 0.240 622 S C 2.079 176.728 174.600 0.081 0.000 0.981 622 S CA 0.875 59.114 58.200 0.065 0.000 0.948 622 S CB -0.898 62.334 63.200 0.053 0.000 0.759 622 S HN 0.826 nan 8.310 nan 0.000 0.531 623 S N 1.576 117.360 115.700 0.140 0.000 2.527 623 S HA 0.258 4.730 4.470 0.004 0.000 0.222 623 S C 0.923 175.605 174.600 0.137 0.000 0.985 623 S CA 0.168 58.457 58.200 0.149 0.000 0.921 623 S CB -0.902 62.421 63.200 0.205 0.000 0.772 623 S HN 0.618 nan 8.310 nan 0.000 0.529 624 L N 1.029 122.303 121.223 0.085 0.000 3.717 624 L HA -0.159 4.183 4.340 0.004 0.000 0.411 624 L C 1.535 178.411 176.870 0.011 0.000 1.233 624 L CA 0.613 55.440 54.840 -0.021 0.000 0.917 624 L CB -2.481 39.579 42.059 0.002 0.000 1.902 624 L HN 0.735 nan 8.230 nan 0.000 0.894 625 W N -0.107 121.212 121.300 0.032 0.000 2.374 625 W HA -0.117 4.546 4.660 0.004 0.000 0.288 625 W C 1.684 178.233 176.519 0.050 0.000 1.218 625 W CA 1.215 58.584 57.345 0.038 0.000 1.245 625 W CB -0.628 28.847 29.460 0.025 0.000 1.126 625 W HN 0.293 nan 8.180 nan 0.000 0.545 626 K N 1.072 121.016 120.400 -0.760 0.000 2.057 626 K HA -0.144 4.179 4.320 0.004 0.000 0.206 626 K C 1.522 177.990 176.600 -0.219 0.000 1.050 626 K CA 2.252 58.142 56.287 -0.663 0.000 0.935 626 K CB -0.311 31.641 32.500 -0.914 0.000 0.715 626 K HN 0.024 nan 8.250 nan 0.000 0.439 627 D N 0.690 120.983 120.400 -0.178 0.000 2.144 627 D HA -0.148 4.494 4.640 0.004 0.000 0.199 627 D C 1.959 178.269 176.300 0.017 0.000 0.984 627 D CA 1.047 55.006 54.000 -0.069 0.000 0.834 627 D CB -0.000 40.764 40.800 -0.059 0.000 0.955 627 D HN 0.194 nan 8.370 nan 0.000 0.465 628 Q N 0.091 119.929 119.800 0.063 0.000 2.046 628 Q HA -0.065 4.277 4.340 0.004 0.000 0.200 628 Q C 2.314 178.421 176.000 0.179 0.000 0.975 628 Q CA 1.273 57.153 55.803 0.129 0.000 0.836 628 Q CB -0.162 28.673 28.738 0.162 0.000 0.896 628 Q HN 0.309 nan 8.270 nan 0.000 0.428 629 A N 0.922 123.865 122.820 0.205 0.000 1.902 629 A HA -0.196 4.127 4.320 0.004 0.000 0.217 629 A C 2.053 179.769 177.584 0.222 0.000 1.181 629 A CA 1.201 53.398 52.037 0.266 0.000 0.623 629 A CB -0.727 18.452 19.000 0.298 0.000 0.818 629 A HN 0.357 nan 8.150 nan 0.000 0.443 630 L N 0.083 121.384 121.223 0.130 0.000 2.013 630 L HA -0.170 4.173 4.340 0.004 0.000 0.212 630 L C 2.415 179.339 176.870 0.090 0.000 1.073 630 L CA 2.148 57.041 54.840 0.088 0.000 0.753 630 L CB -0.563 41.503 42.059 0.011 0.000 0.890 630 L HN 0.176 nan 8.230 nan 0.000 0.432 631 V N -0.296 119.673 119.914 0.091 0.000 2.295 631 V HA -0.246 3.877 4.120 0.004 0.000 0.246 631 V C 2.644 178.799 176.094 0.101 0.000 1.049 631 V CA 1.850 64.201 62.300 0.086 0.000 1.024 631 V CB -0.743 31.133 31.823 0.090 0.000 0.648 631 V HN 0.461 nan 8.190 nan 0.000 0.447 632 E N 0.015 120.318 120.200 0.173 0.000 2.077 632 E HA -0.170 4.182 4.350 0.004 0.000 0.193 632 E C 2.142 178.827 176.600 0.142 0.000 0.989 632 E CA 1.356 57.887 56.400 0.219 0.000 0.800 632 E CB -0.349 29.588 29.700 0.395 0.000 0.746 632 E HN 0.587 nan 8.360 nan 0.000 0.452 633 I N 1.094 121.788 120.570 0.206 0.000 2.286 633 I HA -0.279 3.894 4.170 0.004 0.000 0.248 633 I C 1.666 177.815 176.117 0.054 0.000 1.115 633 I CA 1.092 62.514 61.300 0.204 0.000 1.392 633 I CB -0.284 37.925 38.000 0.347 0.000 1.065 633 I HN 0.059 nan 8.210 nan 0.000 0.418 634 N N 0.674 119.393 118.700 0.031 0.000 2.331 634 N HA -0.025 4.717 4.740 0.004 0.000 0.180 634 N C 1.826 177.301 175.510 -0.059 0.000 1.019 634 N CA 0.820 53.856 53.050 -0.024 0.000 0.881 634 N CB -0.006 38.470 38.487 -0.019 0.000 0.972 634 N HN 0.262 nan 8.380 nan 0.000 0.435 635 I N 0.388 120.903 120.570 -0.093 0.000 2.315 635 I HA -0.206 3.966 4.170 0.004 0.000 0.248 635 I C 2.242 178.198 176.117 -0.268 0.000 1.117 635 I CA 0.670 61.859 61.300 -0.185 0.000 1.404 635 I CB -0.188 37.646 38.000 -0.276 0.000 1.071 635 I HN 0.155 nan 8.210 nan 0.000 0.419 636 A N 0.307 122.916 122.820 -0.351 0.000 1.902 636 A HA -0.152 4.171 4.320 0.004 0.000 0.217 636 A C 2.415 179.935 177.584 -0.106 0.000 1.181 636 A CA 1.743 53.540 52.037 -0.401 0.000 0.623 636 A CB -0.942 17.530 19.000 -0.880 0.000 0.818 636 A HN 0.226 nan 8.150 nan 0.000 0.443 637 V N 0.083 119.970 119.914 -0.046 0.000 2.295 637 V HA -0.261 3.861 4.120 0.004 0.000 0.246 637 V C 2.589 178.704 176.094 0.035 0.000 1.049 637 V CA 1.996 64.314 62.300 0.031 0.000 1.024 637 V CB -0.818 30.939 31.823 -0.110 0.000 0.648 637 V HN 0.560 nan 8.190 nan 0.000 0.447 638 L N -1.257 119.946 121.223 -0.034 0.000 1.994 638 L HA -0.229 4.114 4.340 0.004 0.000 0.208 638 L C 2.531 179.441 176.870 0.066 0.000 1.071 638 L CA 2.215 57.048 54.840 -0.010 0.000 0.745 638 L CB -0.771 41.276 42.059 -0.022 0.000 0.892 638 L HN 0.412 nan 8.230 nan 0.000 0.431 639 Y N 0.528 120.774 120.300 -0.090 0.000 2.165 639 Y HA -0.288 4.264 4.550 0.004 0.000 0.286 639 Y C 2.725 178.604 175.900 -0.035 0.000 1.155 639 Y CA 1.765 59.804 58.100 -0.102 0.000 1.164 639 Y CB -0.276 38.052 38.460 -0.219 0.000 0.978 639 Y HN 0.087 nan 8.280 nan 0.000 0.513 640 S N 0.004 115.671 115.700 -0.055 0.000 2.355 640 S HA -0.140 4.332 4.470 0.004 0.000 0.222 640 S C 1.768 176.326 174.600 -0.071 0.000 1.031 640 S CA 1.358 59.489 58.200 -0.115 0.000 0.993 640 S CB -0.727 62.507 63.200 0.057 0.000 0.859 640 S HN 0.429 nan 8.310 nan 0.000 0.453 641 F N 2.202 122.084 119.950 -0.113 0.000 2.102 641 F HA -0.134 4.396 4.527 0.004 0.000 0.298 641 F C 2.672 178.406 175.800 -0.111 0.000 1.105 641 F CA 1.231 59.185 58.000 -0.077 0.000 1.239 641 F CB -0.764 38.216 39.000 -0.033 0.000 0.991 641 F HN 0.232 nan 8.300 nan 0.000 0.474 642 Q N -0.742 119.089 119.800 0.051 0.000 2.084 642 Q HA -0.164 4.178 4.340 0.004 0.000 0.202 642 Q C 2.342 178.263 176.000 -0.132 0.000 0.978 642 Q CA 1.795 57.575 55.803 -0.040 0.000 0.844 642 Q CB -0.476 28.239 28.738 -0.039 0.000 0.898 642 Q HN 0.272 nan 8.270 nan 0.000 0.426 643 S N 1.096 116.638 115.700 -0.263 0.000 2.382 643 S HA -0.116 4.356 4.470 0.004 0.000 0.228 643 S C 1.012 175.494 174.600 -0.197 0.000 1.027 643 S CA 1.219 59.234 58.200 -0.309 0.000 0.991 643 S CB -0.091 62.781 63.200 -0.547 0.000 0.823 643 S HN 0.316 nan 8.310 nan 0.000 0.469 644 D N 0.659 120.950 120.400 -0.182 0.000 2.328 644 D HA 0.143 4.785 4.640 0.004 0.000 0.226 644 D C 0.016 176.247 176.300 -0.116 0.000 1.066 644 D CA 0.136 54.045 54.000 -0.151 0.000 0.861 644 D CB -0.061 40.623 40.800 -0.193 0.000 0.912 644 D HN 0.299 nan 8.370 nan 0.000 0.521 645 K N -0.507 119.835 120.400 -0.096 0.000 3.096 645 K HA -0.140 4.182 4.320 0.004 0.000 0.266 645 K C -0.840 175.726 176.600 -0.056 0.000 1.043 645 K CA 0.108 56.353 56.287 -0.070 0.000 0.758 645 K CB -1.590 30.870 32.500 -0.067 0.000 1.260 645 K HN 0.015 nan 8.250 nan 0.000 0.481 646 V N 1.199 121.093 119.914 -0.033 0.000 2.417 646 V HA 0.150 4.273 4.120 0.004 0.000 0.291 646 V C 0.774 176.942 176.094 0.123 0.000 1.024 646 V CA -0.738 61.574 62.300 0.019 0.000 0.861 646 V CB 1.898 33.681 31.823 -0.067 0.000 0.985 646 V HN 0.254 nan 8.190 nan 0.000 0.436 647 T N 6.444 121.022 114.554 0.041 0.000 2.933 647 T HA 0.400 4.752 4.350 0.004 0.000 0.306 647 T C -0.217 174.526 174.700 0.072 0.000 1.045 647 T CA 0.891 62.939 62.100 -0.088 0.000 1.143 647 T CB 0.134 68.779 68.868 -0.371 0.000 1.003 647 T HN 0.600 nan 8.240 nan 0.000 0.540 648 I N 1.966 122.519 120.570 -0.028 0.000 2.897 648 I HA 0.598 4.771 4.170 0.004 0.000 0.299 648 I C -1.736 174.403 176.117 0.036 0.000 1.527 648 I CA -0.922 60.412 61.300 0.057 0.000 0.979 648 I CB 1.859 39.818 38.000 -0.069 0.000 1.360 648 I HN 0.465 nan 8.210 nan 0.000 0.495 649 V N 4.585 124.577 119.914 0.130 0.000 2.760 649 V HA 0.496 4.618 4.120 0.004 0.000 0.309 649 V C -1.238 174.902 176.094 0.077 0.000 1.077 649 V CA -0.254 62.121 62.300 0.126 0.000 0.910 649 V CB 2.247 34.229 31.823 0.265 0.000 1.008 649 V HN 0.881 nan 8.190 nan 0.000 0.424 650 D N 3.820 124.244 120.400 0.039 0.000 2.354 650 D HA 0.207 4.850 4.640 0.004 0.000 0.247 650 D C 1.227 177.520 176.300 -0.012 0.000 1.138 650 D CA 0.118 54.122 54.000 0.007 0.000 0.958 650 D CB 0.495 41.268 40.800 -0.046 0.000 1.144 650 D HN 0.738 nan 8.370 nan 0.000 0.458 651 H N -0.222 118.770 119.070 -0.131 0.000 2.491 651 H HA -0.113 4.445 4.556 0.004 0.000 0.290 651 H C 0.920 176.145 175.328 -0.172 0.000 1.050 651 H CA 1.161 57.103 56.048 -0.177 0.000 1.309 651 H CB -0.504 29.098 29.762 -0.266 0.000 1.392 651 H HN 0.513 nan 8.280 nan 0.000 0.554 652 H N 1.175 120.049 119.070 -0.327 0.000 2.333 652 H HA 0.028 4.586 4.556 0.004 0.000 0.302 652 H C 2.339 177.643 175.328 -0.039 0.000 1.075 652 H CA 1.354 57.301 56.048 -0.168 0.000 1.348 652 H CB 0.051 29.681 29.762 -0.221 0.000 1.393 652 H HN 0.325 nan 8.280 nan 0.000 0.509 653 S N 0.885 116.633 115.700 0.081 0.000 2.356 653 S HA -0.130 4.343 4.470 0.004 0.000 0.223 653 S C 2.473 177.141 174.600 0.113 0.000 1.032 653 S CA 1.004 59.256 58.200 0.088 0.000 1.005 653 S CB -0.333 62.910 63.200 0.072 0.000 0.867 653 S HN 0.529 nan 8.310 nan 0.000 0.449 654 A N 1.660 124.548 122.820 0.113 0.000 1.902 654 A HA -0.138 4.185 4.320 0.004 0.000 0.217 654 A C 2.460 180.144 177.584 0.167 0.000 1.181 654 A CA 2.195 54.319 52.037 0.144 0.000 0.623 654 A CB -1.399 17.676 19.000 0.125 0.000 0.818 654 A HN 0.652 nan 8.150 nan 0.000 0.443 655 T N -2.380 112.258 114.554 0.140 0.000 2.904 655 T HA -0.098 4.254 4.350 0.004 0.000 0.267 655 T C 1.739 176.572 174.700 0.222 0.000 1.059 655 T CA 1.382 63.591 62.100 0.181 0.000 1.137 655 T CB -0.276 68.667 68.868 0.124 0.000 0.879 655 T HN 0.611 nan 8.240 nan 0.000 0.467 656 E N 1.114 121.416 120.200 0.169 0.000 2.077 656 E HA -0.128 4.225 4.350 0.004 0.000 0.193 656 E C 2.298 178.985 176.600 0.145 0.000 0.989 656 E CA 1.282 57.769 56.400 0.144 0.000 0.800 656 E CB -0.213 29.553 29.700 0.110 0.000 0.746 656 E HN 0.535 nan 8.360 nan 0.000 0.452 657 S N 0.153 115.948 115.700 0.159 0.000 2.383 657 S HA -0.128 4.345 4.470 0.004 0.000 0.227 657 S C 1.470 176.185 174.600 0.191 0.000 1.026 657 S CA 0.919 59.211 58.200 0.154 0.000 0.981 657 S CB -0.397 62.895 63.200 0.154 0.000 0.818 657 S HN 0.377 nan 8.310 nan 0.000 0.472 658 F N 2.481 122.499 119.950 0.114 0.000 2.171 658 F HA -0.096 4.433 4.527 0.004 0.000 0.300 658 F C 1.820 177.717 175.800 0.163 0.000 1.090 658 F CA 1.012 59.099 58.000 0.146 0.000 1.293 658 F CB -0.252 38.814 39.000 0.110 0.000 1.013 658 F HN 0.094 nan 8.300 nan 0.000 0.486 659 I N 0.563 121.175 120.570 0.070 0.000 2.226 659 I HA -0.280 3.892 4.170 0.004 0.000 0.245 659 I C 2.237 178.309 176.117 -0.074 0.000 1.100 659 I CA 1.486 62.773 61.300 -0.021 0.000 1.374 659 I CB -1.237 36.818 38.000 0.091 0.000 1.057 659 I HN 0.207 nan 8.210 nan 0.000 0.413 660 K N -0.363 120.034 120.400 -0.005 0.000 2.057 660 K HA -0.245 4.077 4.320 0.004 0.000 0.207 660 K C 2.180 178.765 176.600 -0.025 0.000 1.049 660 K CA 1.551 57.837 56.287 -0.002 0.000 0.931 660 K CB -0.406 32.116 32.500 0.036 0.000 0.714 660 K HN 0.331 nan 8.250 nan 0.000 0.440 661 H N 1.094 120.090 119.070 -0.123 0.000 2.321 661 H HA -0.085 4.474 4.556 0.004 0.000 0.300 661 H C 2.055 177.260 175.328 -0.205 0.000 1.087 661 H CA 2.086 58.050 56.048 -0.141 0.000 1.319 661 H CB -0.094 29.580 29.762 -0.146 0.000 1.379 661 H HN 0.082 nan 8.280 nan 0.000 0.501 662 M N 0.176 119.466 119.600 -0.516 0.000 2.108 662 M HA -0.179 4.303 4.480 0.004 0.000 0.261 662 M C 1.794 178.019 176.300 -0.125 0.000 1.066 662 M CA 2.174 57.204 55.300 -0.450 0.000 1.107 662 M CB -0.026 32.291 32.600 -0.473 0.000 1.356 662 M HN 0.474 nan 8.290 nan 0.000 0.406 663 E N -0.157 119.971 120.200 -0.121 0.000 2.106 663 E HA -0.199 4.154 4.350 0.004 0.000 0.192 663 E C 1.730 178.320 176.600 -0.018 0.000 0.984 663 E CA 1.296 57.662 56.400 -0.056 0.000 0.806 663 E CB -0.481 29.175 29.700 -0.074 0.000 0.750 663 E HN 0.698 nan 8.360 nan 0.000 0.458 664 N N 0.809 119.465 118.700 -0.073 0.000 2.120 664 N HA -0.192 4.551 4.740 0.004 0.000 0.188 664 N C 1.736 177.205 175.510 -0.069 0.000 1.024 664 N CA 0.800 53.818 53.050 -0.054 0.000 0.852 664 N CB 0.208 38.667 38.487 -0.046 0.000 1.003 664 N HN 0.086 nan 8.380 nan 0.000 0.424 665 E N 0.094 120.185 120.200 -0.181 0.000 2.110 665 E HA -0.180 4.172 4.350 0.004 0.000 0.193 665 E C 1.741 178.276 176.600 -0.107 0.000 0.988 665 E CA 0.907 57.183 56.400 -0.207 0.000 0.804 665 E CB -0.394 29.060 29.700 -0.410 0.000 0.745 665 E HN 0.543 nan 8.360 nan 0.000 0.458 666 Y N 1.196 121.420 120.300 -0.126 0.000 2.181 666 Y HA -0.170 4.382 4.550 0.004 0.000 0.288 666 Y C 2.603 178.482 175.900 -0.035 0.000 1.146 666 Y CA 1.537 59.602 58.100 -0.057 0.000 1.164 666 Y CB -0.081 38.354 38.460 -0.042 0.000 0.982 666 Y HN -0.015 nan 8.280 nan 0.000 0.515 667 R N -0.954 119.614 120.500 0.114 0.000 2.062 667 R HA -0.155 4.188 4.340 0.004 0.000 0.231 667 R C 2.401 178.717 176.300 0.027 0.000 1.136 667 R CA 1.726 57.862 56.100 0.060 0.000 0.948 667 R CB -0.934 29.388 30.300 0.036 0.000 0.845 667 R HN 0.536 nan 8.270 nan 0.000 0.430 668 C N -1.095 118.210 119.300 0.007 0.000 2.512 668 C HA 0.264 4.726 4.460 0.004 0.000 0.276 668 C C 2.215 177.196 174.990 -0.016 0.000 1.368 668 C CA -0.109 58.910 59.018 0.002 0.000 1.755 668 C CB -0.289 27.460 27.740 0.015 0.000 2.008 668 C HN 0.341 nan 8.230 nan 0.000 0.511 669 R N 0.203 120.674 120.500 -0.048 0.000 2.394 669 R HA 0.322 4.665 4.340 0.004 0.000 0.220 669 R C 1.586 177.829 176.300 -0.095 0.000 0.887 669 R CA 0.893 56.946 56.100 -0.078 0.000 1.034 669 R CB 0.330 30.555 30.300 -0.125 0.000 1.179 669 R HN 0.654 nan 8.270 nan 0.000 0.561 670 G N -0.185 108.562 108.800 -0.088 0.000 2.141 670 G HA2 -0.151 3.811 3.960 0.004 0.000 0.242 670 G HA3 -0.151 3.811 3.960 0.004 0.000 0.242 670 G C 0.124 174.887 174.900 -0.229 0.000 0.982 670 G CA 0.022 45.072 45.100 -0.084 0.000 0.662 670 G HN 0.804 nan 8.290 nan 0.000 0.527 671 G N -2.410 106.113 108.800 -0.462 0.000 2.336 671 G HA2 0.529 4.492 3.960 0.004 0.000 0.300 671 G HA3 0.529 4.492 3.960 0.004 0.000 0.300 671 G C -0.871 173.647 174.900 -0.637 0.000 1.375 671 G CA 0.370 44.947 45.100 -0.872 0.000 0.885 671 G HN 1.825 nan 8.290 nan 0.000 0.599 672 C N 2.426 121.383 119.300 -0.572 0.000 3.102 672 C HA 0.614 5.077 4.460 0.004 0.000 0.363 672 C C -2.472 172.382 174.990 -0.226 0.000 1.048 672 C CA -1.137 57.707 59.018 -0.290 0.000 1.330 672 C CB 0.576 28.196 27.740 -0.200 0.000 1.771 672 C HN 0.699 nan 8.230 nan 0.000 0.526 673 P HA 0.379 nan 4.420 nan 0.000 0.264 673 P C -0.555 176.625 177.300 -0.200 0.000 1.193 673 P CA 0.690 63.391 63.100 -0.664 0.000 0.763 673 P CB 1.074 32.143 31.700 -1.052 0.000 0.810 674 A N 2.482 125.261 122.820 -0.069 0.000 2.520 674 A HA 0.415 4.737 4.320 0.004 0.000 0.298 674 A C -1.072 176.567 177.584 0.093 0.000 1.051 674 A CA -0.564 51.527 52.037 0.091 0.000 0.690 674 A CB 1.342 20.527 19.000 0.307 0.000 1.281 674 A HN 0.453 nan 8.150 nan 0.000 0.402 675 D N 1.832 122.280 120.400 0.080 0.000 2.443 675 D HA 0.145 4.787 4.640 0.004 0.000 0.221 675 D C 0.779 177.217 176.300 0.230 0.000 1.097 675 D CA -0.481 53.602 54.000 0.138 0.000 0.865 675 D CB 0.355 41.194 40.800 0.064 0.000 1.034 675 D HN 0.594 nan 8.370 nan 0.000 0.511 676 W N 3.917 125.261 121.300 0.072 0.000 2.321 676 W HA -0.270 4.392 4.660 0.004 0.000 0.306 676 W C 1.716 178.274 176.519 0.065 0.000 1.217 676 W CA 1.201 58.577 57.345 0.052 0.000 1.257 676 W CB 0.022 29.491 29.460 0.015 0.000 1.145 676 W HN 0.302 nan 8.180 nan 0.000 0.509 677 V N -0.415 119.821 119.914 0.536 0.000 2.380 677 V HA -0.325 3.797 4.120 0.004 0.000 0.251 677 V C 1.570 177.783 176.094 0.199 0.000 1.063 677 V CA 2.151 64.701 62.300 0.417 0.000 1.055 677 V CB -0.921 31.142 31.823 0.400 0.000 0.657 677 V HN 0.324 nan 8.190 nan 0.000 0.455 678 W N -1.445 119.856 121.300 0.001 0.000 2.588 678 W HA 0.218 4.881 4.660 0.004 0.000 0.277 678 W C 2.208 178.631 176.519 -0.159 0.000 1.221 678 W CA -0.038 57.273 57.345 -0.057 0.000 1.355 678 W CB -0.181 29.265 29.460 -0.023 0.000 1.083 678 W HN 0.063 nan 8.180 nan 0.000 0.581 679 I N 0.138 120.693 120.570 -0.025 0.000 2.226 679 I HA -0.125 4.047 4.170 0.004 0.000 0.245 679 I C 0.717 176.643 176.117 -0.318 0.000 1.100 679 I CA 0.901 62.054 61.300 -0.246 0.000 1.374 679 I CB -1.674 36.111 38.000 -0.359 0.000 1.057 679 I HN -0.410 nan 8.210 nan 0.000 0.413 680 V N 3.851 123.482 119.914 -0.472 0.000 2.485 680 V HA 0.030 4.153 4.120 0.004 0.000 0.287 680 V C -1.855 174.061 176.094 -0.298 0.000 1.022 680 V CA -0.924 61.081 62.300 -0.492 0.000 1.067 680 V CB -0.167 31.119 31.823 -0.894 0.000 0.967 680 V HN 0.143 nan 8.190 nan 0.000 0.479 681 P HA 0.101 nan 4.420 nan 0.000 0.268 681 P C -1.801 175.368 177.300 -0.217 0.000 1.208 681 P CA -1.004 61.970 63.100 -0.210 0.000 0.777 681 P CB 0.063 31.646 31.700 -0.196 0.000 0.875 682 P HA -0.000 nan 4.420 nan 0.000 0.242 682 P C -0.052 177.135 177.300 -0.189 0.000 1.197 682 P CA 1.108 64.088 63.100 -0.200 0.000 0.765 682 P CB 0.015 31.590 31.700 -0.207 0.000 0.936 683 M N -4.820 114.635 119.600 -0.242 0.000 2.531 683 M HA 0.515 4.998 4.480 0.004 0.000 0.286 683 M C -0.312 175.872 176.300 -0.194 0.000 1.232 683 M CA -0.640 54.532 55.300 -0.214 0.000 0.877 683 M CB 1.925 34.372 32.600 -0.255 0.000 1.726 683 M HN -0.371 nan 8.290 nan 0.000 0.463 684 S N 0.595 116.234 115.700 -0.100 0.000 3.477 684 S HA -0.191 4.282 4.470 0.004 0.000 0.357 684 S C 1.135 175.706 174.600 -0.047 0.000 1.083 684 S CA 0.896 59.077 58.200 -0.031 0.000 1.042 684 S CB -1.989 61.265 63.200 0.090 0.000 0.911 684 S HN 1.215 nan 8.310 nan 0.000 0.490 685 G N 2.375 111.120 108.800 -0.091 0.000 2.681 685 G HA2 -0.364 3.598 3.960 0.004 0.000 0.220 685 G HA3 -0.364 3.598 3.960 0.004 0.000 0.220 685 G C 1.484 176.279 174.900 -0.175 0.000 1.210 685 G CA 1.699 46.756 45.100 -0.073 0.000 0.783 685 G HN 1.316 nan 8.290 nan 0.000 0.609 686 S N 0.740 116.082 115.700 -0.597 0.000 2.555 686 S HA 0.030 4.502 4.470 0.004 0.000 0.230 686 S C 2.093 176.654 174.600 -0.065 0.000 0.978 686 S CA 1.000 58.716 58.200 -0.806 0.000 0.934 686 S CB -0.444 61.993 63.200 -1.272 0.000 0.766 686 S HN 0.787 nan 8.310 nan 0.000 0.533 687 I N 0.764 121.344 120.570 0.017 0.000 3.810 687 I HA 0.266 4.438 4.170 0.004 0.000 0.322 687 I C 0.297 176.547 176.117 0.222 0.000 1.288 687 I CA -0.332 61.051 61.300 0.138 0.000 1.143 687 I CB -0.616 37.461 38.000 0.128 0.000 1.012 687 I HN 0.214 nan 8.210 nan 0.000 0.423 688 T N -1.807 112.873 114.554 0.211 0.000 2.888 688 T HA 0.460 4.812 4.350 0.004 0.000 0.284 688 T C -1.568 173.306 174.700 0.290 0.000 1.017 688 T CA -1.942 60.295 62.100 0.229 0.000 1.022 688 T CB 1.845 70.799 68.868 0.144 0.000 1.013 688 T HN -0.095 nan 8.240 nan 0.000 0.465 689 P HA -0.100 nan 4.420 nan 0.000 0.220 689 P C 1.786 179.286 177.300 0.333 0.000 1.148 689 P CA 1.005 64.297 63.100 0.321 0.000 0.803 689 P CB -0.316 31.514 31.700 0.217 0.000 0.782 690 V N -3.575 116.479 119.914 0.234 0.000 2.594 690 V HA -0.207 3.915 4.120 0.004 0.000 0.253 690 V C 2.401 178.559 176.094 0.106 0.000 1.069 690 V CA 1.274 63.672 62.300 0.164 0.000 1.082 690 V CB -2.295 29.549 31.823 0.036 0.000 0.680 690 V HN -0.105 nan 8.190 nan 0.000 0.469 691 F N 1.811 121.722 119.950 -0.065 0.000 2.154 691 F HA -0.199 4.331 4.527 0.003 0.000 0.301 691 F C 2.489 178.396 175.800 0.179 0.000 1.087 691 F CA 2.332 60.298 58.000 -0.056 0.000 1.274 691 F CB -0.303 38.558 39.000 -0.231 0.000 1.009 691 F HN 0.271 nan 8.300 nan 0.000 0.485 692 H N -1.088 118.298 119.070 0.527 0.000 2.539 692 H HA 0.081 4.639 4.556 0.004 0.000 0.267 692 H C 0.378 175.947 175.328 0.401 0.000 0.982 692 H CA 0.303 56.621 56.048 0.451 0.000 1.146 692 H CB -0.178 29.827 29.762 0.405 0.000 1.382 692 H HN 0.259 nan 8.280 nan 0.000 0.577 693 Q N 2.017 122.088 119.800 0.451 0.000 2.303 693 Q HA 0.136 4.479 4.340 0.004 0.000 0.257 693 Q C -0.573 175.665 176.000 0.396 0.000 0.941 693 Q CA -0.347 55.676 55.803 0.367 0.000 0.931 693 Q CB 0.722 29.638 28.738 0.298 0.000 1.215 693 Q HN 0.234 nan 8.270 nan 0.000 0.437 694 E N 3.703 124.087 120.200 0.306 0.000 2.373 694 E HA 0.240 4.593 4.350 0.004 0.000 0.267 694 E C -0.468 176.278 176.600 0.243 0.000 1.032 694 E CA 0.260 56.805 56.400 0.242 0.000 0.889 694 E CB 0.841 30.668 29.700 0.212 0.000 0.984 694 E HN 0.603 nan 8.360 nan 0.000 0.425 695 M N 2.258 122.009 119.600 0.250 0.000 2.658 695 M HA 0.452 4.934 4.480 0.004 0.000 0.295 695 M C -0.970 175.450 176.300 0.201 0.000 1.248 695 M CA -0.768 54.691 55.300 0.264 0.000 0.843 695 M CB 1.751 34.549 32.600 0.330 0.000 1.749 695 M HN 0.233 nan 8.290 nan 0.000 0.464 696 L N 1.390 122.733 121.223 0.200 0.000 2.333 696 L HA 0.502 4.845 4.340 0.004 0.000 0.280 696 L C -0.708 176.211 176.870 0.083 0.000 1.004 696 L CA -0.428 54.522 54.840 0.184 0.000 0.820 696 L CB 1.755 43.985 42.059 0.285 0.000 1.247 696 L HN 0.711 nan 8.230 nan 0.000 0.416 697 N N 3.087 121.844 118.700 0.094 0.000 2.424 697 N HA 0.517 5.260 4.740 0.004 0.000 0.271 697 N C -1.694 173.869 175.510 0.089 0.000 0.985 697 N CA -0.408 52.639 53.050 -0.006 0.000 0.921 697 N CB 1.161 39.670 38.487 0.037 0.000 1.149 697 N HN 0.474 nan 8.380 nan 0.000 0.492 698 Y N 0.179 120.493 120.300 0.024 0.000 2.625 698 Y HA 0.511 5.064 4.550 0.004 0.000 0.338 698 Y C -1.176 174.720 175.900 -0.006 0.000 1.123 698 Y CA -1.385 56.723 58.100 0.014 0.000 1.046 698 Y CB 0.840 39.319 38.460 0.032 0.000 1.299 698 Y HN 0.191 nan 8.280 nan 0.000 0.464 699 R N 2.105 122.721 120.500 0.193 0.000 2.265 699 R HA 0.657 4.999 4.340 0.004 0.000 0.328 699 R C -1.299 175.065 176.300 0.107 0.000 0.969 699 R CA -0.523 55.626 56.100 0.081 0.000 0.832 699 R CB 1.140 31.460 30.300 0.033 0.000 1.139 699 R HN 0.630 nan 8.270 nan 0.000 0.457 700 L N 1.759 123.021 121.223 0.066 0.000 2.330 700 L HA 0.587 4.929 4.340 0.004 0.000 0.271 700 L C 0.386 177.259 176.870 0.005 0.000 1.013 700 L CA -0.896 53.977 54.840 0.055 0.000 0.816 700 L CB 2.210 44.304 42.059 0.058 0.000 1.287 700 L HN 0.647 nan 8.230 nan 0.000 0.435 701 T N -1.512 113.052 114.554 0.016 0.000 2.912 701 T HA 0.601 4.954 4.350 0.004 0.000 0.288 701 T C -2.639 172.094 174.700 0.054 0.000 1.030 701 T CA -2.048 60.055 62.100 0.004 0.000 1.020 701 T CB 1.670 70.546 68.868 0.013 0.000 1.056 701 T HN 0.249 nan 8.240 nan 0.000 0.480 702 P HA 0.357 nan 4.420 nan 0.000 0.271 702 P C -0.476 176.728 177.300 -0.160 0.000 1.233 702 P CA -0.280 62.779 63.100 -0.068 0.000 0.789 702 P CB 0.568 32.214 31.700 -0.089 0.000 0.951 703 S N -1.033 114.516 115.700 -0.253 0.000 2.615 703 S HA 0.617 5.089 4.470 0.004 0.000 0.269 703 S C -1.309 173.041 174.600 -0.417 0.000 1.161 703 S CA -0.845 57.174 58.200 -0.302 0.000 0.817 703 S CB 0.609 63.720 63.200 -0.149 0.000 1.131 703 S HN 0.173 nan 8.310 nan 0.000 0.467 704 F N 1.321 121.198 119.950 -0.122 0.000 2.420 704 F HA 0.635 5.164 4.527 0.004 0.000 0.342 704 F C 0.775 176.462 175.800 -0.189 0.000 1.113 704 F CA -0.251 57.672 58.000 -0.127 0.000 1.059 704 F CB 1.389 40.292 39.000 -0.163 0.000 1.128 704 F HN 0.490 nan 8.300 nan 0.000 0.475 705 E N 2.296 122.515 120.200 0.032 0.000 2.336 705 E HA 0.287 4.639 4.350 0.004 0.000 0.267 705 E C -1.223 175.336 176.600 -0.068 0.000 0.906 705 E CA -0.895 55.443 56.400 -0.104 0.000 0.781 705 E CB 2.022 31.701 29.700 -0.034 0.000 1.261 705 E HN 0.496 nan 8.360 nan 0.000 0.436 706 Y N 0.845 121.155 120.300 0.016 0.000 2.314 706 Y HA 0.165 4.718 4.550 0.004 0.000 0.334 706 Y C 1.000 176.887 175.900 -0.020 0.000 1.266 706 Y CA -0.220 57.876 58.100 -0.006 0.000 1.391 706 Y CB 1.002 39.448 38.460 -0.024 0.000 1.306 706 Y HN 0.288 nan 8.280 nan 0.000 0.558 707 Q N 1.742 121.625 119.800 0.138 0.000 2.377 707 Q HA 0.476 4.818 4.340 0.004 0.000 0.279 707 Q C -3.123 172.832 176.000 -0.076 0.000 1.049 707 Q CA -2.338 53.475 55.803 0.017 0.000 0.825 707 Q CB 2.100 30.837 28.738 -0.003 0.000 1.401 707 Q HN 0.325 nan 8.270 nan 0.000 0.404 708 P HA 0.021 nan 4.420 nan 0.000 0.267 708 P C -0.710 176.361 177.300 -0.382 0.000 1.200 708 P CA 0.039 63.009 63.100 -0.217 0.000 0.772 708 P CB 0.515 32.107 31.700 -0.180 0.000 0.855 709 D N 3.630 123.688 120.400 -0.571 0.000 2.458 709 D HA -0.017 4.625 4.640 0.004 0.000 0.243 709 D C -0.871 174.775 176.300 -1.089 0.000 1.146 709 D CA -0.819 52.549 54.000 -1.054 0.000 0.877 709 D CB 0.669 40.419 40.800 -1.751 0.000 1.176 709 D HN 0.305 nan 8.370 nan 0.000 0.461 710 P HA -0.183 nan 4.420 nan 0.000 0.216 710 P C 1.443 178.195 177.300 -0.914 0.000 1.150 710 P CA 1.431 63.906 63.100 -1.042 0.000 0.843 710 P CB -0.194 30.541 31.700 -1.608 0.000 0.787 711 W N 0.604 121.448 121.300 -0.760 0.000 2.468 711 W HA 0.032 4.694 4.660 0.004 0.000 0.262 711 W C 1.324 177.864 176.519 0.034 0.000 1.241 711 W CA 0.532 57.767 57.345 -0.184 0.000 1.232 711 W CB -2.080 27.462 29.460 0.136 0.000 1.124 711 W HN -0.134 nan 8.180 nan 0.000 0.597 712 N N 0.212 118.791 118.700 -0.203 0.000 2.424 712 N HA -0.031 4.712 4.740 0.004 0.000 0.178 712 N C 1.511 177.000 175.510 -0.035 0.000 1.060 712 N CA 1.930 54.950 53.050 -0.051 0.000 0.901 712 N CB -0.141 38.246 38.487 -0.167 0.000 0.979 712 N HN 0.501 nan 8.380 nan 0.000 0.451 713 T N -3.778 110.720 114.554 -0.093 0.000 2.955 713 T HA 0.055 4.407 4.350 0.004 0.000 0.251 713 T C 0.636 175.328 174.700 -0.012 0.000 1.002 713 T CA -0.210 61.856 62.100 -0.056 0.000 0.970 713 T CB -0.175 68.630 68.868 -0.106 0.000 1.091 713 T HN 0.059 nan 8.240 nan 0.000 0.495 714 H N 1.856 120.859 119.070 -0.110 0.000 3.001 714 H HA 0.368 4.927 4.556 0.004 0.000 0.334 714 H C -0.526 174.744 175.328 -0.096 0.000 1.034 714 H CA 0.089 56.059 56.048 -0.129 0.000 1.420 714 H CB 0.399 30.066 29.762 -0.158 0.000 1.405 714 H HN 0.086 nan 8.280 nan 0.000 0.593 715 V N 7.225 126.674 119.914 -0.775 0.000 2.348 715 V HA 0.037 4.159 4.120 0.004 0.000 0.270 715 V C -0.219 175.403 176.094 -0.786 0.000 1.037 715 V CA -0.557 61.447 62.300 -0.494 0.000 0.872 715 V CB -0.383 31.266 31.823 -0.291 0.000 1.002 715 V HN 0.717 nan 8.190 nan 0.000 0.464 716 W N 4.841 125.983 121.300 -0.264 0.000 2.190 716 W HA 0.400 5.063 4.660 0.004 0.000 0.330 716 W C 0.738 177.232 176.519 -0.042 0.000 1.299 716 W CA -0.170 57.147 57.345 -0.046 0.000 1.215 716 W CB 0.545 30.062 29.460 0.095 0.000 1.147 716 W HN 0.417 nan 8.180 nan 0.000 0.563 717 K N 0.000 120.536 120.400 0.226 0.000 2.780 717 K HA 0.000 4.322 4.320 0.004 0.000 0.191 717 K CA 0.000 56.364 56.287 0.128 0.000 0.838 717 K CB 0.000 32.539 32.500 0.065 0.000 1.064 717 K HN 0.000 nan 8.250 nan 0.000 0.543