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 3nly_1_A DATA FIRST_RESID 299 DATA SEQUENCE RFLKVKNWET DVVLTDTLHL KSTLETGCTE HICMGSIMLP XXXXXXXXXX DATA SEQUENCE XTKDQLFPLA KEFLDQYYSS IKRFGSKAHM DRLEEVNKEI ESTSTYQLKD DATA SEQUENCE TELIYGAKHA WRNASRCVGR IQWSKLQVFD ARDCTTAHGM FNYICNHVKY DATA SEQUENCE ATNKGNLRSA ITIFPQRTDG KHDFRVWNSQ LIRYAGYKQP DGSTLGDPAN DATA SEQUENCE VQFTEICIQQ GWKAPRGRFD VLPLLLQANG NDPELFQIPP ELVLEVPIRH DATA SEQUENCE PKFDWFKDLG LKWYGLPAVS NMLLEIGGLE FSACPFSGWY MGTEIGVRDY DATA SEQUENCE CDNSRYNILE EVAKKMDLDM RKTSSLWKDQ ALVEINIAVL YSFQSDKVTI DATA SEQUENCE VDHHSATESF IKHMENEYRC RGGCPADWVW IVPPMSGSIT PVFHQEMLNY DATA SEQUENCE RLTPSFEYQP DPWNTHVW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 299 R HA 0.000 nan 4.340 nan 0.000 0.208 299 R C 0.000 176.320 176.300 0.034 0.000 0.893 299 R CA 0.000 56.154 56.100 0.090 0.000 0.921 299 R CB 0.000 30.301 30.300 0.001 0.000 0.687 300 F N 2.872 122.885 119.950 0.105 0.000 2.335 300 F HA 0.451 4.702 4.527 -0.460 0.000 0.365 300 F C -0.249 175.605 175.800 0.090 0.000 1.122 300 F CA -0.469 57.596 58.000 0.109 0.000 1.151 300 F CB 1.150 40.180 39.000 0.050 0.000 1.282 300 F HN -0.076 nan 8.300 nan 0.000 0.513 301 L N 4.619 125.984 121.223 0.237 0.000 2.322 301 L HA 0.472 4.535 4.340 -0.460 0.000 0.279 301 L C -0.023 176.920 176.870 0.123 0.000 1.036 301 L CA -0.785 54.110 54.840 0.092 0.000 0.807 301 L CB 1.377 43.369 42.059 -0.112 0.000 1.226 301 L HN 0.430 nan 8.230 nan 0.000 0.433 302 K N 2.046 122.489 120.400 0.072 0.000 2.156 302 K HA 0.678 4.721 4.320 -0.460 0.000 0.254 302 K C -1.055 175.552 176.600 0.012 0.000 0.950 302 K CA -0.700 55.611 56.287 0.039 0.000 0.849 302 K CB 2.575 35.079 32.500 0.005 0.000 1.100 302 K HN 0.422 nan 8.250 nan 0.000 0.434 303 V N -0.803 119.084 119.914 -0.044 0.000 2.656 303 V HA 0.552 4.396 4.120 -0.460 0.000 0.307 303 V C -0.790 175.229 176.094 -0.126 0.000 1.051 303 V CA -1.006 61.261 62.300 -0.055 0.000 0.893 303 V CB 1.636 33.422 31.823 -0.062 0.000 0.999 303 V HN 0.717 nan 8.190 nan 0.000 0.426 304 K N 3.328 123.660 120.400 -0.114 0.000 2.270 304 K HA 0.437 4.481 4.320 -0.460 0.000 0.255 304 K C -0.698 175.780 176.600 -0.202 0.000 0.936 304 K CA -0.662 55.460 56.287 -0.276 0.000 0.809 304 K CB 1.568 33.733 32.500 -0.559 0.000 1.131 304 K HN 0.903 nan 8.250 nan 0.000 0.427 305 N N 3.853 122.441 118.700 -0.187 0.000 2.419 305 N HA 0.068 4.532 4.740 -0.460 0.000 0.264 305 N C -0.307 175.140 175.510 -0.105 0.000 1.031 305 N CA -0.201 52.832 53.050 -0.028 0.000 0.951 305 N CB 0.482 38.980 38.487 0.018 0.000 1.101 305 N HN 0.663 nan 8.380 nan 0.000 0.488 306 W N 2.011 123.385 121.300 0.124 0.000 3.180 306 W HA 0.148 4.531 4.660 -0.461 0.000 0.254 306 W C 1.947 178.515 176.519 0.082 0.000 1.318 306 W CA -0.211 57.200 57.345 0.111 0.000 1.608 306 W CB 0.410 29.962 29.460 0.154 0.000 1.124 306 W HN 0.684 nan 8.180 nan 0.000 0.694 307 E N -0.382 119.937 120.200 0.198 0.000 2.290 307 E HA -0.087 3.987 4.350 -0.460 0.000 0.197 307 E C 1.927 178.536 176.600 0.014 0.000 0.948 307 E CA 1.617 58.038 56.400 0.035 0.000 0.895 307 E CB 0.129 29.757 29.700 -0.120 0.000 0.865 307 E HN 0.135 nan 8.360 nan 0.000 0.486 308 T N -2.944 111.616 114.554 0.009 0.000 2.985 308 T HA 0.166 4.240 4.350 -0.460 0.000 0.254 308 T C 0.362 175.032 174.700 -0.049 0.000 1.021 308 T CA 0.389 62.479 62.100 -0.016 0.000 0.957 308 T CB 0.319 69.180 68.868 -0.011 0.000 1.047 308 T HN 0.029 nan 8.240 nan 0.000 0.511 309 D N 0.101 120.448 120.400 -0.088 0.000 2.946 309 D HA -0.125 4.238 4.640 -0.460 0.000 0.202 309 D C -0.101 176.104 176.300 -0.159 0.000 1.068 309 D CA 0.584 54.489 54.000 -0.158 0.000 1.011 309 D CB -1.946 38.785 40.800 -0.114 0.000 1.105 309 D HN 0.461 nan 8.370 nan 0.000 0.425 310 V N 0.998 120.840 119.914 -0.121 0.000 2.557 310 V HA 0.088 3.932 4.120 -0.460 0.000 0.301 310 V C 0.904 176.900 176.094 -0.163 0.000 1.026 310 V CA 0.160 62.389 62.300 -0.118 0.000 1.137 310 V CB 1.215 32.986 31.823 -0.087 0.000 0.917 310 V HN -0.004 nan 8.190 nan 0.000 0.484 311 V N 7.317 127.136 119.914 -0.157 0.000 2.417 311 V HA 0.513 4.357 4.120 -0.460 0.000 0.291 311 V C -0.098 175.899 176.094 -0.161 0.000 1.024 311 V CA -0.541 61.657 62.300 -0.170 0.000 0.861 311 V CB 1.559 33.291 31.823 -0.151 0.000 0.985 311 V HN 0.618 nan 8.190 nan 0.000 0.436 312 L N 3.457 124.546 121.223 -0.225 0.000 2.346 312 L HA 0.627 4.691 4.340 -0.460 0.000 0.274 312 L C 0.073 176.866 176.870 -0.129 0.000 1.007 312 L CA -0.415 54.260 54.840 -0.276 0.000 0.818 312 L CB 2.416 44.037 42.059 -0.729 0.000 1.284 312 L HN 0.549 nan 8.230 nan 0.000 0.424 313 T N 0.471 115.069 114.554 0.074 0.000 2.749 313 T HA 0.158 4.232 4.350 -0.460 0.000 0.287 313 T C -0.540 174.417 174.700 0.429 0.000 0.970 313 T CA -0.403 61.827 62.100 0.217 0.000 0.980 313 T CB 1.032 70.017 68.868 0.195 0.000 0.924 313 T HN 0.425 nan 8.240 nan 0.000 0.456 314 D N 2.449 123.112 120.400 0.439 0.000 2.280 314 D HA 0.177 4.540 4.640 -0.460 0.000 0.243 314 D C 0.856 177.303 176.300 0.245 0.000 1.129 314 D CA -0.254 53.988 54.000 0.404 0.000 0.848 314 D CB 1.421 42.478 40.800 0.428 0.000 1.107 314 D HN 0.636 nan 8.370 nan 0.000 0.471 315 T N 0.969 115.558 114.554 0.057 0.000 2.975 315 T HA -0.008 4.066 4.350 -0.460 0.000 0.257 315 T C 1.697 176.203 174.700 -0.324 0.000 1.003 315 T CA -0.278 61.715 62.100 -0.179 0.000 0.932 315 T CB 0.131 68.913 68.868 -0.143 0.000 1.087 315 T HN 0.246 nan 8.240 nan 0.000 0.512 316 L N 2.744 123.839 121.223 -0.213 0.000 2.291 316 L HA 0.068 4.131 4.340 -0.460 0.000 0.214 316 L C 2.523 179.159 176.870 -0.391 0.000 1.120 316 L CA 1.489 56.199 54.840 -0.217 0.000 0.799 316 L CB -0.740 41.272 42.059 -0.079 0.000 0.925 316 L HN 0.555 nan 8.230 nan 0.000 0.446 317 H N -1.173 117.494 119.070 -0.672 0.000 2.489 317 H HA -0.114 4.166 4.556 -0.461 0.000 0.293 317 H C 1.827 176.852 175.328 -0.505 0.000 1.066 317 H CA 1.402 56.800 56.048 -1.084 0.000 1.305 317 H CB -0.580 28.500 29.762 -1.136 0.000 1.386 317 H HN 0.423 nan 8.280 nan 0.000 0.551 318 L N 0.634 121.277 121.223 -0.968 0.000 2.362 318 L HA -0.069 3.995 4.340 -0.460 0.000 0.219 318 L C 1.748 178.425 176.870 -0.323 0.000 1.134 318 L CA 1.035 55.511 54.840 -0.606 0.000 0.807 318 L CB -0.160 41.529 42.059 -0.615 0.000 0.927 318 L HN 0.174 nan 8.230 nan 0.000 0.447 319 K N -0.409 119.825 120.400 -0.277 0.000 2.437 319 K HA 0.082 4.126 4.320 -0.460 0.000 0.198 319 K C 0.784 177.336 176.600 -0.079 0.000 1.024 319 K CA -0.167 56.032 56.287 -0.145 0.000 1.148 319 K CB 0.323 32.756 32.500 -0.110 0.000 0.860 319 K HN 0.036 nan 8.250 nan 0.000 0.515 320 S N 0.217 115.856 115.700 -0.101 0.000 2.562 320 S HA 0.018 4.212 4.470 -0.460 0.000 0.281 320 S C 0.971 175.580 174.600 0.015 0.000 1.333 320 S CA -0.014 58.191 58.200 0.009 0.000 1.052 320 S CB 1.149 64.358 63.200 0.015 0.000 0.884 320 S HN 0.239 nan 8.310 nan 0.000 0.506 321 T N 4.267 118.849 114.554 0.046 0.000 3.205 321 T HA 0.329 4.403 4.350 -0.460 0.000 0.238 321 T C 0.630 175.352 174.700 0.035 0.000 0.974 321 T CA -0.004 62.114 62.100 0.030 0.000 1.246 321 T CB -0.469 68.415 68.868 0.027 0.000 1.007 321 T HN 0.591 nan 8.240 nan 0.000 0.414 322 L N 1.900 123.149 121.223 0.044 0.000 2.468 322 L HA 0.356 4.420 4.340 -0.460 0.000 0.253 322 L C 0.411 177.308 176.870 0.045 0.000 1.237 322 L CA -0.139 54.725 54.840 0.039 0.000 0.823 322 L CB 0.105 42.185 42.059 0.035 0.000 1.124 322 L HN 0.294 nan 8.230 nan 0.000 0.504 323 E N -0.876 119.346 120.200 0.036 0.000 2.242 323 E HA 0.145 4.218 4.350 -0.460 0.000 0.275 323 E C 0.371 176.993 176.600 0.036 0.000 1.002 323 E CA -0.045 56.377 56.400 0.037 0.000 0.841 323 E CB 1.558 31.275 29.700 0.029 0.000 1.109 323 E HN 0.705 nan 8.360 nan 0.000 0.394 324 T N -0.693 113.886 114.554 0.040 0.000 3.054 324 T HA 0.159 4.233 4.350 -0.460 0.000 0.259 324 T C 1.450 176.165 174.700 0.025 0.000 1.092 324 T CA 0.408 62.529 62.100 0.035 0.000 1.121 324 T CB 0.116 69.012 68.868 0.046 0.000 0.912 324 T HN 0.765 nan 8.240 nan 0.000 0.489 325 G N 0.448 109.264 108.800 0.027 0.000 2.199 325 G HA2 -0.261 3.423 3.960 -0.460 0.000 0.254 325 G HA3 -0.261 3.423 3.960 -0.460 0.000 0.254 325 G C 0.249 175.165 174.900 0.028 0.000 0.982 325 G CA -0.078 45.036 45.100 0.025 0.000 0.632 325 G HN 0.754 nan 8.290 nan 0.000 0.529 326 C N 1.689 121.007 119.300 0.031 0.000 2.401 326 C HA 0.810 4.994 4.460 -0.460 0.000 0.365 326 C C 1.153 176.165 174.990 0.036 0.000 1.250 326 C CA 0.367 59.404 59.018 0.032 0.000 2.131 326 C CB 0.739 28.496 27.740 0.028 0.000 2.445 326 C HN 0.843 nan 8.230 nan 0.000 0.550 327 T N -0.577 114.004 114.554 0.045 0.000 2.919 327 T HA 0.408 4.482 4.350 -0.460 0.000 0.282 327 T C 0.619 175.346 174.700 0.046 0.000 1.020 327 T CA -0.482 61.653 62.100 0.058 0.000 0.994 327 T CB 1.028 69.949 68.868 0.089 0.000 1.180 327 T HN 0.640 nan 8.240 nan 0.000 0.566 328 E N -0.691 119.533 120.200 0.041 0.000 2.478 328 E HA -0.025 4.049 4.350 -0.460 0.000 0.198 328 E C 1.456 177.977 176.600 -0.132 0.000 1.046 328 E CA 1.024 57.398 56.400 -0.042 0.000 0.870 328 E CB -0.330 29.331 29.700 -0.066 0.000 0.818 328 E HN 0.678 nan 8.360 nan 0.000 0.527 329 H N -0.645 118.426 119.070 0.001 0.000 2.557 329 H HA 0.382 4.661 4.556 -0.461 0.000 0.281 329 H C 0.167 175.494 175.328 -0.001 0.000 0.990 329 H CA 0.242 56.290 56.048 -0.000 0.000 1.278 329 H CB 0.946 30.708 29.762 0.001 0.000 1.451 329 H HN 0.145 nan 8.280 nan 0.000 0.516 330 I N 0.549 121.185 120.570 0.110 0.000 2.619 330 I HA 0.187 4.081 4.170 -0.460 0.000 0.292 330 I C -1.058 175.081 176.117 0.037 0.000 1.100 330 I CA -0.630 60.707 61.300 0.062 0.000 1.043 330 I CB 2.136 40.171 38.000 0.059 0.000 1.239 330 I HN 0.026 nan 8.210 nan 0.000 0.420 331 C N 7.709 127.021 119.300 0.021 0.000 2.295 331 C HA 0.528 4.712 4.460 -0.460 0.000 0.331 331 C C 0.757 175.759 174.990 0.020 0.000 1.280 331 C CA -0.508 58.519 59.018 0.015 0.000 1.746 331 C CB 0.423 28.163 27.740 -0.000 0.000 2.328 331 C HN 0.862 nan 8.230 nan 0.000 0.521 332 M N 4.799 124.414 119.600 0.026 0.000 2.576 332 M HA 0.190 4.394 4.480 -0.460 0.000 0.322 332 M C 1.839 178.164 176.300 0.041 0.000 1.184 332 M CA 0.058 55.377 55.300 0.031 0.000 0.967 332 M CB 0.142 32.759 32.600 0.028 0.000 1.372 332 M HN 1.016 nan 8.290 nan 0.000 0.509 333 G N 1.199 110.024 108.800 0.041 0.000 2.485 333 G HA2 -0.235 3.449 3.960 -0.460 0.000 0.221 333 G HA3 -0.235 3.449 3.960 -0.460 0.000 0.221 333 G C 1.444 176.407 174.900 0.105 0.000 1.115 333 G CA 1.603 46.740 45.100 0.062 0.000 0.751 333 G HN 0.585 nan 8.290 nan 0.000 0.567 334 S N -0.441 115.315 115.700 0.093 0.000 2.540 334 S HA 0.354 4.548 4.470 -0.460 0.000 0.218 334 S C 0.672 175.340 174.600 0.113 0.000 0.977 334 S CA -0.636 57.636 58.200 0.120 0.000 0.918 334 S CB 0.206 63.457 63.200 0.084 0.000 0.806 334 S HN 0.036 nan 8.310 nan 0.000 0.496 335 I N 2.824 123.447 120.570 0.087 0.000 2.533 335 I HA 0.171 4.065 4.170 -0.460 0.000 0.284 335 I C 1.673 177.848 176.117 0.096 0.000 1.109 335 I CA 0.015 61.358 61.300 0.071 0.000 1.412 335 I CB -0.133 37.892 38.000 0.041 0.000 1.396 335 I HN 0.288 nan 8.210 nan 0.000 0.543 336 M N 5.658 125.316 119.600 0.097 0.000 2.117 336 M HA -0.071 4.133 4.480 -0.460 0.000 0.262 336 M C 0.439 176.738 176.300 -0.001 0.000 1.065 336 M CA 1.780 57.152 55.300 0.120 0.000 1.114 336 M CB -0.073 32.578 32.600 0.086 0.000 1.361 336 M HN 0.399 nan 8.290 nan 0.000 0.408 337 L N 0.838 122.042 121.223 -0.032 0.000 2.445 337 L HA 0.357 4.421 4.340 -0.460 0.000 0.252 337 L C -2.161 174.702 176.870 -0.011 0.000 1.105 337 L CA -1.676 53.133 54.840 -0.050 0.000 0.943 337 L CB 0.235 42.248 42.059 -0.078 0.000 1.277 337 L HN 0.005 nan 8.230 nan 0.000 0.465 351 K N 0.351 120.776 120.400 0.041 0.000 2.103 351 K HA -0.134 3.910 4.320 -0.460 0.000 0.207 351 K C 1.025 177.668 176.600 0.071 0.000 1.048 351 K CA 1.826 58.144 56.287 0.052 0.000 0.930 351 K CB -0.228 32.286 32.500 0.022 0.000 0.716 351 K HN 0.430 nan 8.250 nan 0.000 0.444 352 D N 1.229 121.662 120.400 0.055 0.000 2.117 352 D HA -0.127 4.237 4.640 -0.460 0.000 0.198 352 D C 2.026 178.374 176.300 0.079 0.000 0.982 352 D CA 1.227 55.266 54.000 0.064 0.000 0.828 352 D CB -0.075 40.750 40.800 0.041 0.000 0.967 352 D HN 0.301 nan 8.370 nan 0.000 0.464 353 Q N -0.429 119.409 119.800 0.064 0.000 2.187 353 Q HA -0.017 4.046 4.340 -0.460 0.000 0.199 353 Q C 1.966 178.011 176.000 0.075 0.000 0.957 353 Q CA 0.389 56.226 55.803 0.058 0.000 0.857 353 Q CB 0.028 28.791 28.738 0.040 0.000 0.929 353 Q HN 0.179 nan 8.270 nan 0.000 0.453 354 L N -0.071 121.213 121.223 0.102 0.000 2.109 354 L HA -0.061 4.003 4.340 -0.460 0.000 0.207 354 L C 1.923 178.888 176.870 0.158 0.000 1.086 354 L CA 1.466 56.386 54.840 0.133 0.000 0.760 354 L CB -0.502 41.652 42.059 0.157 0.000 0.910 354 L HN 0.102 nan 8.230 nan 0.000 0.437 355 F N 1.632 121.586 119.950 0.007 0.000 2.134 355 F HA -0.033 4.218 4.527 -0.461 0.000 0.299 355 F C -0.550 175.246 175.800 -0.007 0.000 1.097 355 F CA 1.078 59.061 58.000 -0.027 0.000 1.264 355 F CB -1.690 37.286 39.000 -0.041 0.000 1.001 355 F HN 0.166 nan 8.300 nan 0.000 0.479 356 P HA -0.185 nan 4.420 nan 0.000 0.215 356 P C 2.226 179.445 177.300 -0.135 0.000 1.153 356 P CA 1.716 64.714 63.100 -0.169 0.000 0.853 356 P CB -0.220 31.458 31.700 -0.037 0.000 0.788 357 L N -0.591 120.606 121.223 -0.043 0.000 2.017 357 L HA -0.177 3.886 4.340 -0.460 0.000 0.208 357 L C 2.748 179.644 176.870 0.043 0.000 1.073 357 L CA 1.753 56.604 54.840 0.018 0.000 0.745 357 L CB -1.362 40.727 42.059 0.051 0.000 0.894 357 L HN -0.056 nan 8.230 nan 0.000 0.432 358 A N 0.215 123.032 122.820 -0.005 0.000 1.865 358 A HA -0.293 3.750 4.320 -0.460 0.000 0.217 358 A C 2.391 179.927 177.584 -0.080 0.000 1.191 358 A CA 2.252 54.283 52.037 -0.011 0.000 0.623 358 A CB -0.557 18.283 19.000 -0.266 0.000 0.826 358 A HN 0.345 nan 8.150 nan 0.000 0.444 359 K N -0.305 119.872 120.400 -0.372 0.000 2.009 359 K HA -0.240 3.804 4.320 -0.460 0.000 0.210 359 K C 2.185 178.742 176.600 -0.070 0.000 1.049 359 K CA 1.807 57.901 56.287 -0.321 0.000 0.929 359 K CB -0.251 31.919 32.500 -0.549 0.000 0.714 359 K HN 0.614 nan 8.250 nan 0.000 0.440 360 E N -0.094 120.085 120.200 -0.035 0.000 2.070 360 E HA -0.257 3.817 4.350 -0.460 0.000 0.197 360 E C 1.951 178.626 176.600 0.125 0.000 1.004 360 E CA 1.605 58.034 56.400 0.048 0.000 0.805 360 E CB -0.293 29.434 29.700 0.045 0.000 0.744 360 E HN 0.383 nan 8.360 nan 0.000 0.451 361 F N 1.437 121.409 119.950 0.036 0.000 2.069 361 F HA -0.183 4.069 4.527 -0.459 0.000 0.298 361 F C 2.156 178.018 175.800 0.102 0.000 1.113 361 F CA 1.585 59.634 58.000 0.083 0.000 1.214 361 F CB -0.404 38.660 39.000 0.107 0.000 0.978 361 F HN 0.006 nan 8.300 nan 0.000 0.474 362 L N -0.211 120.987 121.223 -0.041 0.000 2.141 362 L HA -0.188 3.876 4.340 -0.460 0.000 0.209 362 L C 2.079 178.957 176.870 0.013 0.000 1.094 362 L CA 1.202 56.017 54.840 -0.041 0.000 0.763 362 L CB -0.849 41.305 42.059 0.159 0.000 0.908 362 L HN 0.081 nan 8.230 nan 0.000 0.437 363 D N 0.147 120.587 120.400 0.067 0.000 2.092 363 D HA -0.229 4.135 4.640 -0.460 0.000 0.193 363 D C 2.303 178.636 176.300 0.054 0.000 0.994 363 D CA 1.537 55.630 54.000 0.155 0.000 0.828 363 D CB -0.205 40.761 40.800 0.277 0.000 0.963 363 D HN 0.501 nan 8.370 nan 0.000 0.450 364 Q N -0.665 119.103 119.800 -0.053 0.000 2.079 364 Q HA -0.215 3.849 4.340 -0.460 0.000 0.200 364 Q C 2.132 177.925 176.000 -0.344 0.000 0.974 364 Q CA 1.065 56.796 55.803 -0.119 0.000 0.840 364 Q CB -0.727 27.995 28.738 -0.027 0.000 0.898 364 Q HN 0.378 nan 8.270 nan 0.000 0.430 365 Y N 0.959 120.790 120.300 -0.782 0.000 2.081 365 Y HA -0.309 3.966 4.550 -0.460 0.000 0.280 365 Y C 1.745 177.186 175.900 -0.765 0.000 1.163 365 Y CA 1.655 59.054 58.100 -1.168 0.000 1.135 365 Y CB -0.540 37.162 38.460 -1.264 0.000 0.970 365 Y HN 0.072 nan 8.280 nan 0.000 0.498 366 Y N -0.888 119.014 120.300 -0.663 0.000 2.293 366 Y HA -0.178 4.096 4.550 -0.460 0.000 0.291 366 Y C 3.062 178.726 175.900 -0.393 0.000 1.137 366 Y CA 1.651 59.362 58.100 -0.648 0.000 1.202 366 Y CB -0.749 37.194 38.460 -0.862 0.000 0.990 366 Y HN 0.218 nan 8.280 nan 0.000 0.537 367 S N -0.482 115.164 115.700 -0.090 0.000 2.368 367 S HA -0.215 3.978 4.470 -0.460 0.000 0.225 367 S C 2.418 176.931 174.600 -0.145 0.000 1.030 367 S CA 1.559 59.740 58.200 -0.033 0.000 0.999 367 S CB -0.714 62.447 63.200 -0.066 0.000 0.844 367 S HN 0.602 nan 8.310 nan 0.000 0.459 368 S N 2.185 117.743 115.700 -0.237 0.000 2.383 368 S HA -0.120 4.074 4.470 -0.460 0.000 0.229 368 S C 1.672 176.144 174.600 -0.214 0.000 1.030 368 S CA 1.300 59.400 58.200 -0.167 0.000 1.002 368 S CB -1.087 62.056 63.200 -0.095 0.000 0.829 368 S HN 0.819 nan 8.310 nan 0.000 0.467 369 I N -2.159 118.165 120.570 -0.411 0.000 3.806 369 I HA 0.390 4.284 4.170 -0.460 0.000 0.321 369 I C 0.078 176.079 176.117 -0.193 0.000 1.315 369 I CA -0.483 60.613 61.300 -0.341 0.000 1.148 369 I CB -0.622 37.045 38.000 -0.555 0.000 1.028 369 I HN 0.037 nan 8.210 nan 0.000 0.415 370 K N 1.402 121.726 120.400 -0.127 0.000 3.071 370 K HA -0.214 3.830 4.320 -0.460 0.000 0.265 370 K C 0.525 177.119 176.600 -0.009 0.000 1.060 370 K CA 0.712 56.971 56.287 -0.047 0.000 0.767 370 K CB -1.461 31.018 32.500 -0.035 0.000 1.241 370 K HN 0.573 nan 8.250 nan 0.000 0.486 371 R N 0.038 120.540 120.500 0.003 0.000 2.616 371 R HA 0.177 4.241 4.340 -0.460 0.000 0.427 371 R C -0.301 176.069 176.300 0.118 0.000 1.030 371 R CA -0.471 55.670 56.100 0.069 0.000 1.133 371 R CB 0.372 30.728 30.300 0.093 0.000 1.444 371 R HN 0.171 nan 8.270 nan 0.000 0.578 372 F N 0.813 120.750 119.950 -0.021 0.000 2.602 372 F HA 0.173 4.423 4.527 -0.461 0.000 0.385 372 F C 1.443 177.330 175.800 0.145 0.000 1.063 372 F CA 1.910 59.915 58.000 0.009 0.000 1.233 372 F CB 0.721 39.704 39.000 -0.027 0.000 1.067 372 F HN 0.401 nan 8.300 nan 0.000 0.564 373 G N 3.472 112.111 108.800 -0.269 0.000 2.153 373 G HA2 -0.283 3.400 3.960 -0.460 0.000 0.252 373 G HA3 -0.283 3.400 3.960 -0.460 0.000 0.252 373 G C 0.249 175.071 174.900 -0.131 0.000 0.994 373 G CA 0.431 45.358 45.100 -0.289 0.000 0.698 373 G HN 1.161 nan 8.290 nan 0.000 0.521 374 S N -1.004 114.664 115.700 -0.054 0.000 2.713 374 S HA 0.664 4.858 4.470 -0.460 0.000 0.277 374 S C 1.559 176.109 174.600 -0.083 0.000 1.168 374 S CA 0.394 58.573 58.200 -0.036 0.000 0.994 374 S CB 1.916 65.130 63.200 0.023 0.000 1.054 374 S HN 0.237 nan 8.310 nan 0.000 0.555 375 K N 0.646 121.015 120.400 -0.052 0.000 2.015 375 K HA -0.222 3.822 4.320 -0.460 0.000 0.220 375 K C 2.299 178.860 176.600 -0.066 0.000 1.055 375 K CA 2.091 58.345 56.287 -0.056 0.000 0.951 375 K CB -1.387 31.100 32.500 -0.022 0.000 0.725 375 K HN 0.808 nan 8.250 nan 0.000 0.449 376 A N 0.832 123.646 122.820 -0.012 0.000 1.917 376 A HA -0.245 3.798 4.320 -0.460 0.000 0.219 376 A C 2.241 179.714 177.584 -0.186 0.000 1.182 376 A CA 2.112 54.165 52.037 0.027 0.000 0.633 376 A CB -0.994 18.123 19.000 0.194 0.000 0.819 376 A HN 0.713 nan 8.150 nan 0.000 0.448 377 H N -1.329 117.384 119.070 -0.595 0.000 2.267 377 H HA -0.148 4.132 4.556 -0.461 0.000 0.297 377 H C 2.083 177.027 175.328 -0.639 0.000 1.080 377 H CA 1.676 57.017 56.048 -1.179 0.000 1.278 377 H CB -0.085 29.152 29.762 -0.876 0.000 1.365 377 H HN 0.343 nan 8.280 nan 0.000 0.489 378 M N 0.857 120.180 119.600 -0.462 0.000 2.159 378 M HA -0.149 4.055 4.480 -0.460 0.000 0.263 378 M C 1.709 177.868 176.300 -0.236 0.000 1.063 378 M CA 1.072 56.129 55.300 -0.406 0.000 1.110 378 M CB -0.801 31.618 32.600 -0.302 0.000 1.374 378 M HN 0.343 nan 8.290 nan 0.000 0.411 379 D N -0.017 120.280 120.400 -0.171 0.000 2.104 379 D HA -0.177 4.187 4.640 -0.460 0.000 0.194 379 D C 2.086 178.349 176.300 -0.062 0.000 0.994 379 D CA 1.327 55.273 54.000 -0.091 0.000 0.830 379 D CB -0.301 40.469 40.800 -0.049 0.000 0.959 379 D HN 0.278 nan 8.370 nan 0.000 0.452 380 R N 0.292 120.750 120.500 -0.070 0.000 2.092 380 R HA -0.063 4.000 4.340 -0.460 0.000 0.231 380 R C 2.221 178.527 176.300 0.009 0.000 1.119 380 R CA 0.756 56.865 56.100 0.015 0.000 0.970 380 R CB -0.662 29.703 30.300 0.109 0.000 0.864 380 R HN 0.086 nan 8.270 nan 0.000 0.440 381 L N 0.730 121.921 121.223 -0.055 0.000 2.046 381 L HA -0.118 3.945 4.340 -0.460 0.000 0.208 381 L C 2.263 179.168 176.870 0.058 0.000 1.077 381 L CA 1.986 56.827 54.840 0.002 0.000 0.747 381 L CB -0.480 41.515 42.059 -0.107 0.000 0.896 381 L HN 0.282 nan 8.230 nan 0.000 0.432 382 E N -0.172 120.017 120.200 -0.018 0.000 2.031 382 E HA -0.282 3.791 4.350 -0.460 0.000 0.193 382 E C 2.136 178.715 176.600 -0.035 0.000 0.994 382 E CA 1.733 58.111 56.400 -0.037 0.000 0.800 382 E CB -0.232 29.434 29.700 -0.056 0.000 0.752 382 E HN 0.503 nan 8.360 nan 0.000 0.447 383 E N -0.392 119.801 120.200 -0.011 0.000 2.097 383 E HA -0.193 3.880 4.350 -0.460 0.000 0.196 383 E C 2.041 178.648 176.600 0.011 0.000 1.000 383 E CA 1.648 58.051 56.400 0.006 0.000 0.804 383 E CB -0.021 29.698 29.700 0.032 0.000 0.740 383 E HN 0.215 nan 8.360 nan 0.000 0.454 384 V N 1.360 121.286 119.914 0.021 0.000 2.358 384 V HA -0.242 3.601 4.120 -0.460 0.000 0.246 384 V C 2.286 178.349 176.094 -0.051 0.000 1.047 384 V CA 2.004 64.289 62.300 -0.025 0.000 1.035 384 V CB -0.795 30.953 31.823 -0.126 0.000 0.658 384 V HN 0.354 nan 8.190 nan 0.000 0.452 385 N N 0.302 118.963 118.700 -0.065 0.000 2.104 385 N HA -0.208 4.256 4.740 -0.460 0.000 0.190 385 N C 1.807 177.144 175.510 -0.288 0.000 1.024 385 N CA 1.698 54.482 53.050 -0.445 0.000 0.853 385 N CB -0.157 37.935 38.487 -0.659 0.000 1.008 385 N HN 0.425 nan 8.380 nan 0.000 0.424 386 K N 0.003 120.309 120.400 -0.157 0.000 2.097 386 K HA -0.143 3.901 4.320 -0.460 0.000 0.205 386 K C 1.919 178.485 176.600 -0.057 0.000 1.050 386 K CA 1.191 57.416 56.287 -0.103 0.000 0.938 386 K CB -0.116 32.345 32.500 -0.065 0.000 0.718 386 K HN 0.364 nan 8.250 nan 0.000 0.442 387 E N 1.084 121.272 120.200 -0.019 0.000 2.106 387 E HA -0.171 3.903 4.350 -0.460 0.000 0.192 387 E C 1.895 178.521 176.600 0.043 0.000 0.984 387 E CA 0.908 57.330 56.400 0.036 0.000 0.806 387 E CB 0.039 29.797 29.700 0.096 0.000 0.750 387 E HN 0.229 nan 8.360 nan 0.000 0.458 388 I N 0.985 121.566 120.570 0.019 0.000 2.202 388 I HA -0.208 3.686 4.170 -0.460 0.000 0.242 388 I C 2.619 178.729 176.117 -0.012 0.000 1.091 388 I CA 0.927 62.248 61.300 0.035 0.000 1.368 388 I CB -0.222 37.791 38.000 0.022 0.000 1.058 388 I HN 0.139 nan 8.210 nan 0.000 0.410 389 E N 0.214 120.370 120.200 -0.074 0.000 2.153 389 E HA -0.193 3.881 4.350 -0.460 0.000 0.194 389 E C 2.247 178.823 176.600 -0.039 0.000 0.988 389 E CA 1.161 57.515 56.400 -0.077 0.000 0.811 389 E CB 0.056 29.683 29.700 -0.123 0.000 0.746 389 E HN 0.271 nan 8.360 nan 0.000 0.466 390 S N -1.082 114.603 115.700 -0.025 0.000 2.427 390 S HA -0.044 4.150 4.470 -0.460 0.000 0.224 390 S C 1.876 176.480 174.600 0.008 0.000 1.047 390 S CA 1.364 59.559 58.200 -0.009 0.000 0.953 390 S CB 0.144 63.340 63.200 -0.006 0.000 0.824 390 S HN 0.467 nan 8.310 nan 0.000 0.502 391 T N -1.484 113.083 114.554 0.022 0.000 3.001 391 T HA 0.203 4.277 4.350 -0.460 0.000 0.251 391 T C 0.957 175.678 174.700 0.036 0.000 1.040 391 T CA 1.168 63.288 62.100 0.033 0.000 0.985 391 T CB 0.069 68.966 68.868 0.048 0.000 1.011 391 T HN 0.813 nan 8.240 nan 0.000 0.509 392 S N -0.988 114.735 115.700 0.039 0.000 3.018 392 S HA -0.178 4.016 4.470 -0.460 0.000 0.274 392 S C 0.270 174.910 174.600 0.066 0.000 1.300 392 S CA 1.344 59.569 58.200 0.041 0.000 1.179 392 S CB -2.761 60.452 63.200 0.022 0.000 1.427 392 S HN 1.305 nan 8.310 nan 0.000 0.668 393 T N -0.356 114.257 114.554 0.098 0.000 2.648 393 T HA 0.676 4.750 4.350 -0.460 0.000 0.304 393 T C -1.462 173.392 174.700 0.256 0.000 1.312 393 T CA 0.064 62.250 62.100 0.143 0.000 1.023 393 T CB 1.122 70.008 68.868 0.032 0.000 1.612 393 T HN 1.572 nan 8.240 nan 0.000 0.487 394 Y N -0.693 119.623 120.300 0.026 0.000 2.744 394 Y HA 0.832 5.107 4.550 -0.458 0.000 0.330 394 Y C -1.668 174.258 175.900 0.044 0.000 1.263 394 Y CA -1.238 56.889 58.100 0.045 0.000 1.065 394 Y CB 1.014 39.519 38.460 0.075 0.000 1.306 394 Y HN 0.458 nan 8.280 nan 0.000 0.459 395 Q N 2.029 121.842 119.800 0.021 0.000 2.340 395 Q HA 0.472 4.535 4.340 -0.460 0.000 0.268 395 Q C -1.176 174.850 176.000 0.043 0.000 1.031 395 Q CA -0.775 55.001 55.803 -0.045 0.000 0.804 395 Q CB 2.989 31.750 28.738 0.038 0.000 1.286 395 Q HN 0.778 nan 8.270 nan 0.000 0.448 396 L N 2.424 123.641 121.223 -0.011 0.000 2.380 396 L HA 0.221 4.284 4.340 -0.460 0.000 0.273 396 L C 0.743 177.646 176.870 0.054 0.000 1.138 396 L CA -0.531 54.349 54.840 0.067 0.000 0.832 396 L CB 0.340 42.419 42.059 0.034 0.000 1.124 396 L HN 0.197 nan 8.230 nan 0.000 0.454 397 K N 2.058 122.493 120.400 0.058 0.000 2.469 397 K HA -0.033 4.011 4.320 -0.460 0.000 0.274 397 K C 0.522 177.115 176.600 -0.013 0.000 0.983 397 K CA -0.157 56.142 56.287 0.021 0.000 0.974 397 K CB 0.560 33.065 32.500 0.008 0.000 0.913 397 K HN 0.479 nan 8.250 nan 0.000 0.493 398 D N 1.155 121.550 120.400 -0.009 0.000 2.133 398 D HA -0.197 4.166 4.640 -0.460 0.000 0.192 398 D C 1.749 178.037 176.300 -0.020 0.000 1.001 398 D CA 2.444 56.432 54.000 -0.020 0.000 0.844 398 D CB -0.375 40.421 40.800 -0.007 0.000 0.944 398 D HN 0.762 nan 8.370 nan 0.000 0.447 399 T N -1.078 113.465 114.554 -0.018 0.000 2.759 399 T HA -0.168 3.906 4.350 -0.460 0.000 0.269 399 T C 1.778 176.432 174.700 -0.077 0.000 1.042 399 T CA 1.356 63.455 62.100 -0.002 0.000 1.140 399 T CB -0.383 68.512 68.868 0.045 0.000 0.864 399 T HN 0.277 nan 8.240 nan 0.000 0.455 400 E N 0.794 120.860 120.200 -0.224 0.000 2.107 400 E HA 0.057 4.131 4.350 -0.460 0.000 0.191 400 E C 2.129 178.801 176.600 0.119 0.000 0.982 400 E CA 0.799 57.074 56.400 -0.209 0.000 0.809 400 E CB -0.280 29.352 29.700 -0.113 0.000 0.756 400 E HN 0.342 nan 8.360 nan 0.000 0.459 401 L N 1.128 122.358 121.223 0.010 0.000 2.017 401 L HA -0.165 3.899 4.340 -0.460 0.000 0.208 401 L C 2.084 178.939 176.870 -0.024 0.000 1.073 401 L CA 1.492 56.292 54.840 -0.067 0.000 0.745 401 L CB -0.151 41.822 42.059 -0.144 0.000 0.894 401 L HN 0.085 nan 8.230 nan 0.000 0.432 402 I N -1.699 118.887 120.570 0.027 0.000 2.142 402 I HA -0.349 3.545 4.170 -0.460 0.000 0.240 402 I C 2.365 178.593 176.117 0.184 0.000 1.078 402 I CA 1.847 63.184 61.300 0.061 0.000 1.343 402 I CB -0.516 37.517 38.000 0.055 0.000 1.046 402 I HN 0.347 nan 8.210 nan 0.000 0.405 403 Y N 1.636 122.036 120.300 0.167 0.000 2.097 403 Y HA -0.258 4.015 4.550 -0.461 0.000 0.282 403 Y C 2.439 178.553 175.900 0.356 0.000 1.152 403 Y CA 1.817 60.104 58.100 0.313 0.000 1.136 403 Y CB -0.860 37.787 38.460 0.311 0.000 0.975 403 Y HN 0.119 nan 8.280 nan 0.000 0.498 404 G N -0.089 108.980 108.800 0.449 0.000 2.476 404 G HA2 -0.353 3.331 3.960 -0.460 0.000 0.218 404 G HA3 -0.353 3.331 3.960 -0.460 0.000 0.218 404 G C 1.792 176.693 174.900 0.002 0.000 1.164 404 G CA 1.339 46.560 45.100 0.203 0.000 0.768 404 G HN 0.645 nan 8.290 nan 0.000 0.560 405 A N 0.524 123.331 122.820 -0.022 0.000 1.898 405 A HA 0.029 4.073 4.320 -0.460 0.000 0.216 405 A C 2.321 179.957 177.584 0.086 0.000 1.181 405 A CA 1.989 53.998 52.037 -0.047 0.000 0.620 405 A CB -0.349 18.623 19.000 -0.047 0.000 0.819 405 A HN 0.386 nan 8.150 nan 0.000 0.442 406 K N -1.328 119.164 120.400 0.153 0.000 2.057 406 K HA -0.164 3.880 4.320 -0.460 0.000 0.207 406 K C 1.968 178.648 176.600 0.133 0.000 1.049 406 K CA 1.757 58.200 56.287 0.259 0.000 0.931 406 K CB -0.314 32.361 32.500 0.291 0.000 0.714 406 K HN 0.643 nan 8.250 nan 0.000 0.440 407 H N -0.004 119.003 119.070 -0.105 0.000 2.389 407 H HA -0.014 4.265 4.556 -0.461 0.000 0.299 407 H C 1.916 177.145 175.328 -0.165 0.000 1.081 407 H CA 1.330 57.215 56.048 -0.272 0.000 1.345 407 H CB -0.154 29.348 29.762 -0.433 0.000 1.393 407 H HN 0.264 nan 8.280 nan 0.000 0.520 408 A N 0.465 123.250 122.820 -0.059 0.000 1.908 408 A HA -0.227 3.816 4.320 -0.460 0.000 0.218 408 A C 2.080 179.722 177.584 0.096 0.000 1.181 408 A CA 1.660 53.576 52.037 -0.202 0.000 0.627 408 A CB -1.021 17.529 19.000 -0.749 0.000 0.818 408 A HN 0.629 nan 8.150 nan 0.000 0.445 409 W N 0.715 122.045 121.300 0.050 0.000 2.381 409 W HA -0.071 4.315 4.660 -0.457 0.000 0.301 409 W C 2.330 178.833 176.519 -0.026 0.000 1.205 409 W CA 1.331 58.730 57.345 0.091 0.000 1.285 409 W CB -0.660 28.840 29.460 0.065 0.000 1.133 409 W HN 0.354 nan 8.180 nan 0.000 0.521 410 R N 0.300 120.717 120.500 -0.138 0.000 2.117 410 R HA -0.197 3.867 4.340 -0.460 0.000 0.243 410 R C 1.496 177.638 176.300 -0.264 0.000 1.143 410 R CA 1.847 57.637 56.100 -0.515 0.000 0.968 410 R CB -0.486 29.131 30.300 -1.139 0.000 0.863 410 R HN 0.097 nan 8.270 nan 0.000 0.444 411 N N 0.110 118.730 118.700 -0.133 0.000 2.467 411 N HA 0.019 4.482 4.740 -0.460 0.000 0.184 411 N C -0.392 175.110 175.510 -0.014 0.000 1.106 411 N CA 0.590 53.594 53.050 -0.077 0.000 0.892 411 N CB 0.474 38.930 38.487 -0.052 0.000 0.969 411 N HN 0.147 nan 8.380 nan 0.000 0.454 412 A N 1.019 123.887 122.820 0.080 0.000 2.545 412 A HA 0.183 4.227 4.320 -0.460 0.000 0.297 412 A C 1.364 178.972 177.584 0.041 0.000 1.340 412 A CA -0.236 51.863 52.037 0.102 0.000 1.016 412 A CB -0.189 18.940 19.000 0.214 0.000 1.122 412 A HN 0.271 nan 8.150 nan 0.000 0.537 413 S N 2.593 118.270 115.700 -0.038 0.000 2.481 413 S HA -0.109 4.084 4.470 -0.460 0.000 0.231 413 S C 1.453 176.020 174.600 -0.055 0.000 0.996 413 S CA 0.829 58.995 58.200 -0.056 0.000 0.942 413 S CB -0.171 62.950 63.200 -0.131 0.000 0.768 413 S HN 0.748 nan 8.310 nan 0.000 0.520 414 R N -0.329 120.113 120.500 -0.098 0.000 2.310 414 R HA 0.254 4.318 4.340 -0.460 0.000 0.202 414 R C 0.135 176.453 176.300 0.031 0.000 0.933 414 R CA 0.058 56.102 56.100 -0.093 0.000 1.054 414 R CB -0.074 29.989 30.300 -0.395 0.000 0.985 414 R HN 0.438 nan 8.270 nan 0.000 0.489 415 C N 0.312 119.624 119.300 0.020 0.000 2.255 415 C HA 0.234 4.418 4.460 -0.460 0.000 0.326 415 C C 1.921 176.872 174.990 -0.066 0.000 1.258 415 C CA -0.766 58.288 59.018 0.059 0.000 1.676 415 C CB 0.600 28.464 27.740 0.206 0.000 2.314 415 C HN 0.271 nan 8.230 nan 0.000 0.509 416 V N 5.892 125.720 119.914 -0.144 0.000 2.809 416 V HA 0.129 3.973 4.120 -0.460 0.000 0.256 416 V C 1.903 178.008 176.094 0.019 0.000 1.080 416 V CA 2.483 64.600 62.300 -0.305 0.000 1.102 416 V CB -0.215 31.476 31.823 -0.220 0.000 0.705 416 V HN 1.075 nan 8.190 nan 0.000 0.475 417 G N -0.812 108.054 108.800 0.109 0.000 3.233 417 G HA2 0.009 3.693 3.960 -0.460 0.000 0.227 417 G HA3 0.009 3.693 3.960 -0.460 0.000 0.227 417 G C 1.274 176.239 174.900 0.108 0.000 1.175 417 G CA -0.311 44.876 45.100 0.145 0.000 0.781 417 G HN 0.454 nan 8.290 nan 0.000 0.542 418 R N -0.172 120.354 120.500 0.043 0.000 2.357 418 R HA 0.148 4.212 4.340 -0.460 0.000 0.202 418 R C 1.961 177.788 176.300 -0.789 0.000 1.047 418 R CA 0.008 55.870 56.100 -0.396 0.000 1.034 418 R CB -0.171 30.005 30.300 -0.206 0.000 0.875 418 R HN 0.447 nan 8.270 nan 0.000 0.473 419 I N 0.868 121.120 120.570 -0.530 0.000 2.700 419 I HA -0.251 3.642 4.170 -0.460 0.000 0.261 419 I C 1.300 177.221 176.117 -0.328 0.000 1.219 419 I CA 1.277 62.324 61.300 -0.421 0.000 1.463 419 I CB 0.199 38.181 38.000 -0.031 0.000 1.092 419 I HN 0.177 nan 8.210 nan 0.000 0.452 420 Q N 0.396 119.968 119.800 -0.380 0.000 2.360 420 Q HA -0.081 3.982 4.340 -0.460 0.000 0.202 420 Q C 1.628 177.124 176.000 -0.840 0.000 0.915 420 Q CA 0.417 55.997 55.803 -0.371 0.000 0.943 420 Q CB -0.218 28.497 28.738 -0.038 0.000 1.064 420 Q HN 0.790 nan 8.270 nan 0.000 0.511 421 W N 1.146 121.684 121.300 -1.270 0.000 2.308 421 W HA -0.242 4.141 4.660 -0.462 0.000 0.301 421 W C 1.374 177.491 176.519 -0.670 0.000 1.220 421 W CA 1.638 58.028 57.345 -1.592 0.000 1.240 421 W CB -1.308 27.469 29.460 -1.138 0.000 1.142 421 W HN 0.193 nan 8.180 nan 0.000 0.521 422 S N 1.010 115.835 115.700 -1.459 0.000 2.496 422 S HA 0.006 4.200 4.470 -0.460 0.000 0.224 422 S C 0.872 175.179 174.600 -0.489 0.000 0.996 422 S CA 0.166 57.634 58.200 -1.221 0.000 0.927 422 S CB -0.462 61.731 63.200 -1.678 0.000 0.774 422 S HN 0.253 nan 8.310 nan 0.000 0.524 423 K N 1.665 121.875 120.400 -0.317 0.000 2.229 423 K HA 0.439 4.483 4.320 -0.460 0.000 0.247 423 K C -1.279 175.386 176.600 0.109 0.000 1.117 423 K CA -0.342 55.899 56.287 -0.077 0.000 1.036 423 K CB 0.447 32.931 32.500 -0.027 0.000 1.654 423 K HN 0.259 nan 8.250 nan 0.000 0.405 424 L N 1.919 123.198 121.223 0.093 0.000 2.406 424 L HA 0.224 4.288 4.340 -0.460 0.000 0.272 424 L C -1.005 175.849 176.870 -0.027 0.000 0.980 424 L CA -0.565 54.362 54.840 0.144 0.000 0.831 424 L CB 1.896 44.124 42.059 0.282 0.000 1.253 424 L HN 0.292 nan 8.230 nan 0.000 0.406 425 Q N 3.532 123.261 119.800 -0.119 0.000 2.307 425 Q HA 0.477 4.541 4.340 -0.460 0.000 0.259 425 Q C -1.496 174.157 176.000 -0.577 0.000 0.998 425 Q CA -0.070 55.508 55.803 -0.374 0.000 0.923 425 Q CB 1.112 29.576 28.738 -0.458 0.000 1.196 425 Q HN 0.534 nan 8.270 nan 0.000 0.416 426 V N 5.985 125.592 119.914 -0.510 0.000 2.407 426 V HA 0.406 4.249 4.120 -0.460 0.000 0.278 426 V C -0.599 175.155 176.094 -0.566 0.000 1.037 426 V CA -0.500 61.543 62.300 -0.427 0.000 0.900 426 V CB 0.528 32.219 31.823 -0.219 0.000 0.983 426 V HN 0.624 nan 8.190 nan 0.000 0.459 427 F N 2.606 122.439 119.950 -0.194 0.000 2.361 427 F HA 0.362 4.617 4.527 -0.454 0.000 0.364 427 F C 0.417 176.056 175.800 -0.267 0.000 1.117 427 F CA -1.295 56.585 58.000 -0.200 0.000 1.071 427 F CB 1.071 39.971 39.000 -0.167 0.000 1.188 427 F HN 0.429 nan 8.300 nan 0.000 0.464 428 D N 3.269 123.645 120.400 -0.041 0.000 2.374 428 D HA 0.355 4.719 4.640 -0.460 0.000 0.240 428 D C 0.157 176.291 176.300 -0.276 0.000 1.229 428 D CA 0.183 54.083 54.000 -0.167 0.000 0.895 428 D CB 1.029 41.773 40.800 -0.094 0.000 1.046 428 D HN 0.611 nan 8.370 nan 0.000 0.498 429 A N 4.621 127.099 122.820 -0.571 0.000 2.701 429 A HA 0.164 4.208 4.320 -0.460 0.000 0.297 429 A C 1.601 178.887 177.584 -0.497 0.000 1.197 429 A CA -0.418 51.049 52.037 -0.950 0.000 0.963 429 A CB 0.030 17.901 19.000 -1.882 0.000 1.175 429 A HN 0.540 nan 8.150 nan 0.000 0.531 430 R N 0.589 120.926 120.500 -0.272 0.000 2.285 430 R HA -0.100 3.963 4.340 -0.460 0.000 0.213 430 R C 0.820 177.076 176.300 -0.072 0.000 1.068 430 R CA 1.268 57.283 56.100 -0.141 0.000 1.004 430 R CB 0.001 30.267 30.300 -0.056 0.000 0.873 430 R HN 0.675 nan 8.270 nan 0.000 0.467 431 D N -0.548 119.837 120.400 -0.025 0.000 2.340 431 D HA -0.066 4.298 4.640 -0.460 0.000 0.220 431 D C 0.361 176.733 176.300 0.120 0.000 1.039 431 D CA -0.179 53.857 54.000 0.061 0.000 0.866 431 D CB -0.500 40.359 40.800 0.099 0.000 0.913 431 D HN -0.002 nan 8.370 nan 0.000 0.523 432 C N 1.226 120.587 119.300 0.102 0.000 2.662 432 C HA 0.408 4.591 4.460 -0.460 0.000 0.420 432 C C 1.793 176.923 174.990 0.233 0.000 1.314 432 C CA 0.858 60.015 59.018 0.231 0.000 1.963 432 C CB -0.014 27.902 27.740 0.293 0.000 2.686 432 C HN 0.584 nan 8.230 nan 0.000 0.609 433 T N -0.135 114.613 114.554 0.322 0.000 3.046 433 T HA 0.258 4.332 4.350 -0.460 0.000 0.270 433 T C 0.228 175.113 174.700 0.309 0.000 0.920 433 T CA 0.555 62.873 62.100 0.363 0.000 0.874 433 T CB -0.137 68.861 68.868 0.217 0.000 1.214 433 T HN 0.893 nan 8.240 nan 0.000 0.536 434 T N -1.747 112.974 114.554 0.279 0.000 2.865 434 T HA 0.815 4.888 4.350 -0.460 0.000 0.294 434 T C 1.334 176.142 174.700 0.180 0.000 1.119 434 T CA -0.158 62.055 62.100 0.189 0.000 1.007 434 T CB 1.492 70.469 68.868 0.182 0.000 1.225 434 T HN 0.087 nan 8.240 nan 0.000 0.515 435 A N 0.144 123.051 122.820 0.145 0.000 1.898 435 A HA 0.030 4.074 4.320 -0.460 0.000 0.216 435 A C 1.986 179.554 177.584 -0.026 0.000 1.181 435 A CA 1.745 53.835 52.037 0.088 0.000 0.620 435 A CB -1.546 17.559 19.000 0.175 0.000 0.819 435 A HN 1.017 nan 8.150 nan 0.000 0.442 436 H N -0.475 118.667 119.070 0.119 0.000 2.353 436 H HA -0.099 5.099 4.556 1.070 0.000 0.298 436 H C 2.357 177.686 175.328 0.002 0.000 1.103 436 H CA 1.891 57.955 56.048 0.026 0.000 1.293 436 H CB -0.355 29.517 29.762 0.182 0.000 1.372 436 H HN 0.490 nan 8.280 nan 0.000 0.501 437 G N -0.082 108.837 108.800 0.199 0.000 2.418 437 G HA2 -0.281 3.403 3.960 -0.460 0.000 0.217 437 G HA3 -0.281 3.403 3.960 -0.460 0.000 0.217 437 G C 1.637 176.694 174.900 0.262 0.000 1.158 437 G CA 1.087 46.310 45.100 0.205 0.000 0.771 437 G HN 0.292 nan 8.290 nan 0.000 0.545 438 M N -0.505 119.189 119.600 0.157 0.000 2.080 438 M HA -0.015 4.189 4.480 -0.460 0.000 0.260 438 M C 2.326 178.646 176.300 0.033 0.000 1.068 438 M CA 1.549 56.866 55.300 0.028 0.000 1.109 438 M CB -0.489 31.931 32.600 -0.300 0.000 1.342 438 M HN 0.303 nan 8.290 nan 0.000 0.405 439 F N 1.244 120.966 119.950 -0.380 0.000 2.095 439 F HA -0.315 4.024 4.527 -0.313 0.000 0.298 439 F C 2.120 177.805 175.800 -0.192 0.000 1.104 439 F CA 2.108 59.818 58.000 -0.483 0.000 1.232 439 F CB -0.314 37.967 39.000 -1.199 0.000 0.987 439 F HN 0.173 nan 8.300 nan 0.000 0.475 440 N N -0.385 118.148 118.700 -0.279 0.000 2.043 440 N HA -0.283 4.181 4.740 -0.460 0.000 0.193 440 N C 1.840 177.195 175.510 -0.260 0.000 1.037 440 N CA 2.204 55.062 53.050 -0.320 0.000 0.851 440 N CB -0.825 37.549 38.487 -0.189 0.000 1.027 440 N HN 0.496 nan 8.380 nan 0.000 0.422 441 Y N 0.173 120.426 120.300 -0.078 0.000 2.193 441 Y HA -0.147 4.123 4.550 -0.468 0.000 0.285 441 Y C 2.151 178.022 175.900 -0.048 0.000 1.166 441 Y CA 1.185 59.262 58.100 -0.038 0.000 1.181 441 Y CB -0.079 38.474 38.460 0.156 0.000 0.976 441 Y HN 0.164 nan 8.280 nan 0.000 0.520 442 I N -1.780 118.864 120.570 0.123 0.000 2.277 442 I HA -0.301 3.593 4.170 -0.460 0.000 0.243 442 I C 2.291 178.358 176.117 -0.084 0.000 1.094 442 I CA 0.636 61.962 61.300 0.044 0.000 1.393 442 I CB -0.428 37.589 38.000 0.029 0.000 1.078 442 I HN 0.268 nan 8.210 nan 0.000 0.417 443 C N 0.961 120.083 119.300 -0.296 0.000 2.401 443 C HA -0.175 4.009 4.460 -0.460 0.000 0.276 443 C C 2.591 177.490 174.990 -0.151 0.000 1.233 443 C CA 1.034 59.873 59.018 -0.298 0.000 1.753 443 C CB -1.474 25.956 27.740 -0.516 0.000 2.029 443 C HN 0.553 nan 8.230 nan 0.000 0.478 444 N N -0.344 118.254 118.700 -0.170 0.000 2.188 444 N HA -0.112 4.352 4.740 -0.460 0.000 0.184 444 N C 1.428 176.876 175.510 -0.103 0.000 1.018 444 N CA 1.325 54.272 53.050 -0.172 0.000 0.858 444 N CB -0.778 37.532 38.487 -0.295 0.000 0.989 444 N HN 0.765 nan 8.380 nan 0.000 0.426 445 H N 0.281 119.262 119.070 -0.150 0.000 2.293 445 H HA -0.025 4.255 4.556 -0.460 0.000 0.300 445 H C 1.836 177.234 175.328 0.118 0.000 1.082 445 H CA 1.750 57.814 56.048 0.027 0.000 1.308 445 H CB 0.008 29.821 29.762 0.085 0.000 1.375 445 H HN -0.105 nan 8.280 nan 0.000 0.495 446 V N 1.083 121.172 119.914 0.291 0.000 2.282 446 V HA -0.299 3.544 4.120 -0.460 0.000 0.249 446 V C 2.512 178.695 176.094 0.148 0.000 1.057 446 V CA 2.378 64.796 62.300 0.196 0.000 1.032 446 V CB -0.580 31.278 31.823 0.058 0.000 0.645 446 V HN 0.460 nan 8.190 nan 0.000 0.447 447 K N -1.082 119.374 120.400 0.094 0.000 2.057 447 K HA -0.221 3.822 4.320 -0.460 0.000 0.206 447 K C 2.276 178.933 176.600 0.094 0.000 1.050 447 K CA 1.733 58.059 56.287 0.066 0.000 0.935 447 K CB -0.327 32.188 32.500 0.025 0.000 0.715 447 K HN 0.524 nan 8.250 nan 0.000 0.439 448 Y N 0.958 121.277 120.300 0.032 0.000 2.114 448 Y HA -0.223 4.050 4.550 -0.462 0.000 0.284 448 Y C 2.037 177.993 175.900 0.093 0.000 1.143 448 Y CA 1.891 60.035 58.100 0.073 0.000 1.135 448 Y CB -0.493 38.053 38.460 0.144 0.000 0.980 448 Y HN 0.160 nan 8.280 nan 0.000 0.499 449 A N -0.466 122.484 122.820 0.216 0.000 1.877 449 A HA -0.179 3.865 4.320 -0.460 0.000 0.216 449 A C 2.223 179.839 177.584 0.054 0.000 1.186 449 A CA 2.376 54.493 52.037 0.134 0.000 0.620 449 A CB -1.433 17.713 19.000 0.244 0.000 0.822 449 A HN 0.528 nan 8.150 nan 0.000 0.443 450 T N -0.252 114.349 114.554 0.079 0.000 2.607 450 T HA -0.190 3.883 4.350 -0.460 0.000 0.267 450 T C 1.153 175.854 174.700 0.001 0.000 1.049 450 T CA 1.736 63.872 62.100 0.060 0.000 1.162 450 T CB -0.485 68.421 68.868 0.063 0.000 0.863 450 T HN 0.695 nan 8.240 nan 0.000 0.424 451 N N 0.797 119.472 118.700 -0.042 0.000 2.740 451 N HA -0.220 4.244 4.740 -0.460 0.000 0.248 451 N C -0.346 175.135 175.510 -0.048 0.000 1.062 451 N CA 0.896 53.896 53.050 -0.084 0.000 0.704 451 N CB -1.616 36.775 38.487 -0.159 0.000 0.968 451 N HN 0.633 nan 8.380 nan 0.000 0.547 452 K N -2.657 117.728 120.400 -0.024 0.000 3.088 452 K HA -0.217 3.826 4.320 -0.460 0.000 0.273 452 K C 1.035 177.620 176.600 -0.024 0.000 1.111 452 K CA 1.029 57.303 56.287 -0.021 0.000 0.803 452 K CB -1.811 30.674 32.500 -0.025 0.000 1.226 452 K HN 1.004 nan 8.250 nan 0.000 0.485 453 G N 0.610 109.402 108.800 -0.013 0.000 2.232 453 G HA2 -0.329 3.354 3.960 -0.460 0.000 0.226 453 G HA3 -0.329 3.354 3.960 -0.460 0.000 0.226 453 G C -0.104 174.785 174.900 -0.019 0.000 0.996 453 G CA 0.152 45.245 45.100 -0.012 0.000 0.626 453 G HN 0.485 nan 8.290 nan 0.000 0.509 454 N N 1.464 120.140 118.700 -0.040 0.000 3.188 454 N HA 0.423 4.887 4.740 -0.460 0.000 0.279 454 N C 0.665 176.142 175.510 -0.054 0.000 1.213 454 N CA -0.473 52.536 53.050 -0.067 0.000 1.138 454 N CB -0.207 38.236 38.487 -0.074 0.000 1.417 454 N HN 0.368 nan 8.380 nan 0.000 0.526 455 L N 1.833 123.052 121.223 -0.007 0.000 2.485 455 L HA 0.183 4.246 4.340 -0.460 0.000 0.275 455 L C 0.600 177.576 176.870 0.177 0.000 1.207 455 L CA 0.291 55.197 54.840 0.110 0.000 0.855 455 L CB 0.330 42.550 42.059 0.267 0.000 1.114 455 L HN 0.324 nan 8.230 nan 0.000 0.485 456 R N 1.253 121.855 120.500 0.170 0.000 2.575 456 R HA 0.298 4.361 4.340 -0.460 0.000 0.293 456 R C -0.495 175.950 176.300 0.242 0.000 0.983 456 R CA -0.560 55.652 56.100 0.187 0.000 0.887 456 R CB 2.194 32.456 30.300 -0.063 0.000 1.184 456 R HN 0.787 nan 8.270 nan 0.000 0.445 457 S N 1.547 117.402 115.700 0.260 0.000 2.562 457 S HA 0.638 4.832 4.470 -0.460 0.000 0.281 457 S C -0.053 174.594 174.600 0.078 0.000 1.333 457 S CA -0.466 57.796 58.200 0.104 0.000 1.052 457 S CB 1.492 64.707 63.200 0.026 0.000 0.884 457 S HN 0.719 nan 8.310 nan 0.000 0.506 458 A N 2.529 125.339 122.820 -0.016 0.000 2.604 458 A HA 0.758 4.802 4.320 -0.460 0.000 0.295 458 A C -1.142 176.425 177.584 -0.028 0.000 1.067 458 A CA -0.823 51.127 52.037 -0.145 0.000 0.683 458 A CB 1.135 19.978 19.000 -0.262 0.000 1.281 458 A HN 1.172 nan 8.150 nan 0.000 0.407 459 I N 0.475 121.021 120.570 -0.041 0.000 2.730 459 I HA 0.743 4.637 4.170 -0.460 0.000 0.298 459 I C -0.984 175.223 176.117 0.149 0.000 1.089 459 I CA -0.211 61.199 61.300 0.183 0.000 1.041 459 I CB 2.465 40.527 38.000 0.102 0.000 1.235 459 I HN 0.595 nan 8.210 nan 0.000 0.423 460 T N 7.601 122.286 114.554 0.219 0.000 2.840 460 T HA 0.558 4.632 4.350 -0.460 0.000 0.287 460 T C -0.502 173.996 174.700 -0.337 0.000 0.991 460 T CA -0.225 61.866 62.100 -0.015 0.000 0.964 460 T CB 0.904 69.805 68.868 0.056 0.000 0.954 460 T HN 0.296 nan 8.240 nan 0.000 0.438 461 I N 4.180 124.459 120.570 -0.485 0.000 2.354 461 I HA 0.408 4.301 4.170 -0.460 0.000 0.286 461 I C -0.394 175.369 176.117 -0.591 0.000 1.007 461 I CA -0.700 60.328 61.300 -0.454 0.000 1.167 461 I CB 0.653 38.371 38.000 -0.470 0.000 1.320 461 I HN 0.456 nan 8.210 nan 0.000 0.458 462 F N 6.744 126.606 119.950 -0.148 0.000 2.390 462 F HA 0.389 4.646 4.527 -0.450 0.000 0.307 462 F C -1.822 173.856 175.800 -0.204 0.000 1.227 462 F CA -2.144 55.695 58.000 -0.268 0.000 1.179 462 F CB -0.322 38.547 39.000 -0.219 0.000 1.280 462 F HN 0.216 nan 8.300 nan 0.000 0.548 463 P HA 0.022 nan 4.420 nan 0.000 0.269 463 P C -1.011 176.292 177.300 0.005 0.000 1.209 463 P CA -0.307 62.686 63.100 -0.179 0.000 0.776 463 P CB 0.285 31.737 31.700 -0.413 0.000 0.876 464 Q N 2.565 122.329 119.800 -0.060 0.000 2.454 464 Q HA 0.134 4.198 4.340 -0.460 0.000 0.247 464 Q C 0.140 176.049 176.000 -0.152 0.000 1.028 464 Q CA -0.522 55.039 55.803 -0.404 0.000 0.910 464 Q CB 0.723 28.964 28.738 -0.828 0.000 1.276 464 Q HN 0.317 nan 8.270 nan 0.000 0.489 465 R N 0.526 120.927 120.500 -0.165 0.000 2.679 465 R HA -0.001 4.063 4.340 -0.460 0.000 0.268 465 R C 0.176 176.435 176.300 -0.068 0.000 1.044 465 R CA 1.106 57.175 56.100 -0.052 0.000 1.105 465 R CB 0.523 30.783 30.300 -0.067 0.000 0.989 465 R HN 0.979 nan 8.270 nan 0.000 0.447 466 T N -0.776 113.764 114.554 -0.024 0.000 3.518 466 T HA 0.019 4.093 4.350 -0.460 0.000 0.211 466 T C 0.825 175.482 174.700 -0.071 0.000 0.940 466 T CA 0.238 62.314 62.100 -0.040 0.000 1.307 466 T CB -0.258 68.610 68.868 -0.000 0.000 1.392 466 T HN 0.723 nan 8.240 nan 0.000 0.382 467 D N 0.782 121.104 120.400 -0.130 0.000 2.369 467 D HA 0.322 4.685 4.640 -0.460 0.000 0.211 467 D C 1.575 177.804 176.300 -0.117 0.000 1.077 467 D CA 0.533 54.451 54.000 -0.137 0.000 0.842 467 D CB -0.289 40.390 40.800 -0.201 0.000 0.947 467 D HN 0.932 nan 8.370 nan 0.000 0.509 468 G N 0.839 109.586 108.800 -0.089 0.000 2.179 468 G HA2 -0.357 3.326 3.960 -0.460 0.000 0.260 468 G HA3 -0.357 3.326 3.960 -0.460 0.000 0.260 468 G C 0.971 175.869 174.900 -0.004 0.000 0.977 468 G CA 0.420 45.502 45.100 -0.030 0.000 0.641 468 G HN 0.445 nan 8.290 nan 0.000 0.533 469 K N -0.331 120.030 120.400 -0.065 0.000 2.358 469 K HA 0.197 4.241 4.320 -0.460 0.000 0.197 469 K C 0.516 177.354 176.600 0.396 0.000 1.025 469 K CA 0.125 56.456 56.287 0.074 0.000 1.104 469 K CB 0.242 32.750 32.500 0.014 0.000 0.855 469 K HN 0.471 nan 8.250 nan 0.000 0.531 470 H N -0.129 118.970 119.070 0.048 0.000 2.637 470 H HA 0.193 4.475 4.556 -0.458 0.000 0.245 470 H C -0.937 174.416 175.328 0.041 0.000 1.190 470 H CA -1.167 54.898 56.048 0.029 0.000 0.934 470 H CB -0.187 29.607 29.762 0.054 0.000 1.950 470 H HN -0.004 nan 8.280 nan 0.000 0.614 471 D N 0.562 121.065 120.400 0.171 0.000 2.488 471 D HA -0.005 4.358 4.640 -0.460 0.000 0.238 471 D C 0.095 176.458 176.300 0.105 0.000 1.138 471 D CA 0.552 54.656 54.000 0.172 0.000 0.873 471 D CB 0.489 41.370 40.800 0.135 0.000 1.183 471 D HN 0.028 nan 8.370 nan 0.000 0.458 472 F N 2.509 122.515 119.950 0.093 0.000 2.410 472 F HA 0.386 4.632 4.527 -0.468 0.000 0.348 472 F C 1.010 176.852 175.800 0.070 0.000 1.106 472 F CA -0.195 57.841 58.000 0.060 0.000 1.163 472 F CB 0.774 39.807 39.000 0.056 0.000 1.129 472 F HN -0.120 nan 8.300 nan 0.000 0.516 473 R N 2.057 122.670 120.500 0.188 0.000 2.651 473 R HA 0.463 4.527 4.340 -0.460 0.000 0.278 473 R C -1.703 174.720 176.300 0.205 0.000 1.010 473 R CA -0.953 55.264 56.100 0.196 0.000 0.896 473 R CB 1.959 32.386 30.300 0.212 0.000 1.211 473 R HN 0.342 nan 8.270 nan 0.000 0.456 474 V N 2.948 122.959 119.914 0.162 0.000 2.408 474 V HA 0.090 3.933 4.120 -0.460 0.000 0.267 474 V C 0.549 176.805 176.094 0.271 0.000 1.047 474 V CA -0.308 62.092 62.300 0.167 0.000 0.937 474 V CB 0.853 32.718 31.823 0.069 0.000 0.999 474 V HN 0.733 nan 8.190 nan 0.000 0.472 475 W N 2.600 123.937 121.300 0.062 0.000 2.425 475 W HA -0.010 4.390 4.660 -0.433 0.000 0.277 475 W C 1.034 177.596 176.519 0.072 0.000 1.231 475 W CA -0.184 57.267 57.345 0.177 0.000 1.248 475 W CB -0.697 28.990 29.460 0.379 0.000 1.117 475 W HN 0.540 nan 8.180 nan 0.000 0.568 476 N N -0.224 118.513 118.700 0.061 0.000 2.482 476 N HA 0.033 4.496 4.740 -0.460 0.000 0.260 476 N C 1.309 176.654 175.510 -0.275 0.000 1.236 476 N CA 0.812 53.604 53.050 -0.431 0.000 0.938 476 N CB 0.735 39.021 38.487 -0.334 0.000 1.128 476 N HN -0.115 nan 8.380 nan 0.000 0.448 477 S N 0.454 115.961 115.700 -0.322 0.000 2.425 477 S HA 0.004 4.197 4.470 -0.460 0.000 0.225 477 S C 0.303 174.788 174.600 -0.191 0.000 1.024 477 S CA 0.486 58.569 58.200 -0.195 0.000 0.951 477 S CB 0.031 63.167 63.200 -0.106 0.000 0.796 477 S HN 0.635 nan 8.310 nan 0.000 0.498 478 Q N -0.384 119.287 119.800 -0.215 0.000 2.413 478 Q HA 0.527 4.590 4.340 -0.460 0.000 0.276 478 Q C 0.324 176.171 176.000 -0.255 0.000 1.099 478 Q CA -0.567 55.101 55.803 -0.224 0.000 0.814 478 Q CB 1.979 30.622 28.738 -0.158 0.000 1.379 478 Q HN 0.106 nan 8.270 nan 0.000 0.436 479 L N 0.561 121.632 121.223 -0.252 0.000 2.079 479 L HA -0.069 3.994 4.340 -0.460 0.000 0.210 479 L C 0.569 177.278 176.870 -0.268 0.000 1.081 479 L CA 1.412 56.120 54.840 -0.221 0.000 0.752 479 L CB -0.086 41.848 42.059 -0.208 0.000 0.896 479 L HN 0.502 nan 8.230 nan 0.000 0.433 480 I N -0.193 120.126 120.570 -0.419 0.000 2.439 480 I HA 0.335 4.229 4.170 -0.460 0.000 0.283 480 I C -0.348 175.180 176.117 -0.982 0.000 1.023 480 I CA -0.290 60.613 61.300 -0.661 0.000 1.100 480 I CB 1.413 38.949 38.000 -0.773 0.000 1.238 480 I HN 0.065 nan 8.210 nan 0.000 0.445 481 R N 4.317 124.401 120.500 -0.693 0.000 2.739 481 R HA 0.515 4.579 4.340 -0.460 0.000 0.271 481 R C -1.611 174.468 176.300 -0.367 0.000 1.010 481 R CA -1.038 54.754 56.100 -0.514 0.000 0.897 481 R CB 2.559 32.750 30.300 -0.181 0.000 1.236 481 R HN 0.354 nan 8.270 nan 0.000 0.466 482 Y N 0.265 120.617 120.300 0.087 0.000 2.320 482 Y HA 0.431 4.706 4.550 -0.460 0.000 0.324 482 Y C 0.905 176.882 175.900 0.127 0.000 1.190 482 Y CA -0.687 57.513 58.100 0.166 0.000 1.215 482 Y CB 1.234 39.879 38.460 0.309 0.000 1.221 482 Y HN 0.616 nan 8.280 nan 0.000 0.486 483 A N 1.455 124.455 122.820 0.300 0.000 2.425 483 A HA 0.557 4.601 4.320 -0.460 0.000 0.242 483 A C 0.425 177.957 177.584 -0.086 0.000 1.077 483 A CA 0.281 52.347 52.037 0.049 0.000 0.781 483 A CB -0.241 18.799 19.000 0.067 0.000 1.020 483 A HN 0.897 nan 8.150 nan 0.000 0.494 484 G N 0.032 108.653 108.800 -0.299 0.000 2.609 484 G HA2 0.585 4.268 3.960 -0.460 0.000 0.308 484 G HA3 0.585 4.268 3.960 -0.460 0.000 0.308 484 G C -1.338 173.333 174.900 -0.382 0.000 1.369 484 G CA -0.279 44.677 45.100 -0.240 0.000 0.958 484 G HN 0.532 nan 8.290 nan 0.000 0.499 485 Y N 1.019 121.341 120.300 0.036 0.000 2.425 485 Y HA 0.477 4.750 4.550 -0.462 0.000 0.344 485 Y C 0.458 176.361 175.900 0.004 0.000 0.969 485 Y CA -1.263 56.852 58.100 0.025 0.000 1.052 485 Y CB 2.304 40.780 38.460 0.026 0.000 1.215 485 Y HN 0.507 nan 8.280 nan 0.000 0.451 486 K N 2.759 123.246 120.400 0.146 0.000 2.183 486 K HA 0.493 4.537 4.320 -0.460 0.000 0.274 486 K C -0.953 175.688 176.600 0.068 0.000 1.009 486 K CA -0.847 55.487 56.287 0.080 0.000 0.888 486 K CB 1.498 34.023 32.500 0.042 0.000 1.078 486 K HN 0.663 nan 8.250 nan 0.000 0.459 487 Q N 2.253 122.080 119.800 0.044 0.000 2.257 487 Q HA 0.188 4.252 4.340 -0.460 0.000 0.262 487 Q C -1.975 174.032 176.000 0.012 0.000 0.997 487 Q CA -2.196 53.621 55.803 0.024 0.000 0.873 487 Q CB 1.287 30.034 28.738 0.016 0.000 1.312 487 Q HN 0.371 nan 8.270 nan 0.000 0.450 488 P HA -0.254 nan 4.420 nan 0.000 0.216 488 P C 0.958 178.258 177.300 -0.000 0.000 1.153 488 P CA 1.369 64.468 63.100 -0.001 0.000 0.858 488 P CB 0.159 31.855 31.700 -0.007 0.000 0.789 489 D N -1.029 119.370 120.400 -0.001 0.000 2.370 489 D HA -0.255 4.108 4.640 -0.460 0.000 0.190 489 D C 1.660 177.961 176.300 0.003 0.000 1.019 489 D CA 2.633 56.633 54.000 -0.000 0.000 0.869 489 D CB -0.660 40.141 40.800 0.001 0.000 0.944 489 D HN 0.300 nan 8.370 nan 0.000 0.456 490 G N -1.037 107.767 108.800 0.006 0.000 2.428 490 G HA2 -0.222 3.462 3.960 -0.460 0.000 0.199 490 G HA3 -0.222 3.462 3.960 -0.460 0.000 0.199 490 G C 0.605 175.511 174.900 0.010 0.000 1.005 490 G CA 0.933 46.038 45.100 0.008 0.000 0.671 490 G HN 0.805 nan 8.290 nan 0.000 0.485 491 S N -0.239 115.467 115.700 0.011 0.000 2.477 491 S HA 0.747 4.940 4.470 -0.460 0.000 0.261 491 S C 0.090 174.701 174.600 0.017 0.000 1.197 491 S CA 0.788 58.996 58.200 0.012 0.000 1.015 491 S CB 1.496 64.703 63.200 0.011 0.000 1.077 491 S HN 0.649 nan 8.310 nan 0.000 0.505 492 T N 1.071 115.633 114.554 0.014 0.000 2.848 492 T HA 0.568 4.642 4.350 -0.460 0.000 0.285 492 T C -1.349 173.365 174.700 0.023 0.000 0.995 492 T CA -0.452 61.658 62.100 0.017 0.000 0.970 492 T CB 1.213 70.075 68.868 -0.011 0.000 0.976 492 T HN 0.573 nan 8.240 nan 0.000 0.441 493 L N 3.697 124.963 121.223 0.072 0.000 2.296 493 L HA 0.753 4.817 4.340 -0.460 0.000 0.286 493 L C 0.685 177.624 176.870 0.115 0.000 1.023 493 L CA 1.100 55.998 54.840 0.096 0.000 0.812 493 L CB 0.128 42.260 42.059 0.122 0.000 1.223 493 L HN 0.966 nan 8.230 nan 0.000 0.421 494 G N 4.025 112.839 108.800 0.025 0.000 2.498 494 G HA2 -0.245 3.438 3.960 -0.460 0.000 0.245 494 G HA3 -0.245 3.438 3.960 -0.460 0.000 0.245 494 G C -0.674 173.971 174.900 -0.426 0.000 1.204 494 G CA 0.071 45.149 45.100 -0.036 0.000 0.933 494 G HN 0.839 nan 8.290 nan 0.000 0.574 495 D N 1.707 121.926 120.400 -0.301 0.000 2.347 495 D HA 0.547 4.911 4.640 -0.460 0.000 0.235 495 D C -1.082 175.113 176.300 -0.175 0.000 1.149 495 D CA -1.941 51.816 54.000 -0.404 0.000 0.850 495 D CB 1.435 42.287 40.800 0.087 0.000 1.061 495 D HN 0.002 nan 8.370 nan 0.000 0.487 496 P HA 0.020 nan 4.420 nan 0.000 0.226 496 P C 0.843 178.134 177.300 -0.015 0.000 1.153 496 P CA 0.496 63.549 63.100 -0.078 0.000 0.777 496 P CB 0.279 31.936 31.700 -0.072 0.000 0.794 497 A N -0.142 122.687 122.820 0.016 0.000 2.121 497 A HA -0.112 3.932 4.320 -0.460 0.000 0.218 497 A C 1.661 179.294 177.584 0.081 0.000 1.154 497 A CA 1.330 53.406 52.037 0.065 0.000 0.679 497 A CB -0.808 18.252 19.000 0.100 0.000 0.795 497 A HN 0.141 nan 8.150 nan 0.000 0.458 498 N N -0.753 117.985 118.700 0.063 0.000 2.204 498 N HA 0.127 4.591 4.740 -0.460 0.000 0.219 498 N C 1.168 176.696 175.510 0.029 0.000 1.151 498 N CA 0.199 53.301 53.050 0.086 0.000 0.867 498 N CB 0.578 39.127 38.487 0.102 0.000 1.043 498 N HN 0.169 nan 8.380 nan 0.000 0.516 499 V N 1.492 121.398 119.914 -0.013 0.000 2.231 499 V HA -0.319 3.525 4.120 -0.460 0.000 0.248 499 V C 2.652 178.703 176.094 -0.073 0.000 1.054 499 V CA 2.058 64.325 62.300 -0.056 0.000 1.015 499 V CB -0.437 31.369 31.823 -0.029 0.000 0.638 499 V HN 0.370 nan 8.190 nan 0.000 0.444 500 Q N -1.070 118.697 119.800 -0.055 0.000 2.112 500 Q HA -0.279 3.784 4.340 -0.460 0.000 0.206 500 Q C 2.108 177.928 176.000 -0.300 0.000 0.987 500 Q CA 2.505 58.220 55.803 -0.147 0.000 0.858 500 Q CB -0.297 28.391 28.738 -0.084 0.000 0.905 500 Q HN 0.632 nan 8.270 nan 0.000 0.420 501 F N 0.684 120.411 119.950 -0.370 0.000 2.113 501 F HA -0.143 4.104 4.527 -0.468 0.000 0.297 501 F C 2.107 177.741 175.800 -0.276 0.000 1.103 501 F CA 1.941 59.684 58.000 -0.428 0.000 1.248 501 F CB -0.603 38.270 39.000 -0.211 0.000 0.999 501 F HN 0.018 nan 8.300 nan 0.000 0.475 502 T N 0.154 114.580 114.554 -0.212 0.000 2.803 502 T HA -0.200 3.874 4.350 -0.460 0.000 0.269 502 T C 1.721 176.308 174.700 -0.187 0.000 1.052 502 T CA 1.821 63.781 62.100 -0.234 0.000 1.136 502 T CB -0.330 68.398 68.868 -0.232 0.000 0.864 502 T HN 0.425 nan 8.240 nan 0.000 0.467 503 E N 0.411 120.496 120.200 -0.192 0.000 2.107 503 E HA 0.018 4.092 4.350 -0.460 0.000 0.191 503 E C 2.177 178.668 176.600 -0.182 0.000 0.982 503 E CA 0.647 56.968 56.400 -0.131 0.000 0.809 503 E CB -0.208 29.423 29.700 -0.115 0.000 0.756 503 E HN 0.474 nan 8.360 nan 0.000 0.459 504 I N 0.931 121.312 120.570 -0.315 0.000 2.163 504 I HA -0.345 3.549 4.170 -0.460 0.000 0.243 504 I C 2.495 178.443 176.117 -0.282 0.000 1.085 504 I CA 0.739 61.850 61.300 -0.315 0.000 1.347 504 I CB -0.352 37.399 38.000 -0.414 0.000 1.044 504 I HN 0.237 nan 8.210 nan 0.000 0.408 505 C N 0.900 119.942 119.300 -0.430 0.000 2.388 505 C HA -0.212 3.971 4.460 -0.460 0.000 0.277 505 C C 2.731 177.717 174.990 -0.006 0.000 1.210 505 C CA 0.950 59.782 59.018 -0.311 0.000 1.743 505 C CB -0.916 26.539 27.740 -0.474 0.000 2.047 505 C HN 0.429 nan 8.230 nan 0.000 0.458 506 I N 0.286 120.909 120.570 0.089 0.000 2.151 506 I HA -0.325 3.569 4.170 -0.460 0.000 0.243 506 I C 2.742 178.885 176.117 0.043 0.000 1.080 506 I CA 1.973 63.348 61.300 0.125 0.000 1.339 506 I CB -0.704 37.366 38.000 0.117 0.000 1.039 506 I HN 0.499 nan 8.210 nan 0.000 0.409 507 Q N 0.375 120.171 119.800 -0.007 0.000 2.152 507 Q HA -0.259 3.805 4.340 -0.460 0.000 0.206 507 Q C 1.996 178.016 176.000 0.034 0.000 0.985 507 Q CA 1.449 57.249 55.803 -0.004 0.000 0.863 507 Q CB 0.098 28.803 28.738 -0.056 0.000 0.904 507 Q HN 0.462 nan 8.270 nan 0.000 0.422 508 Q N -1.770 118.035 119.800 0.008 0.000 2.403 508 Q HA 0.095 4.158 4.340 -0.460 0.000 0.203 508 Q C 0.913 176.911 176.000 -0.004 0.000 0.932 508 Q CA 0.965 56.774 55.803 0.011 0.000 0.945 508 Q CB 1.401 30.104 28.738 -0.058 0.000 1.045 508 Q HN 0.602 nan 8.270 nan 0.000 0.511 509 G N -0.567 108.248 108.800 0.025 0.000 2.367 509 G HA2 -0.190 3.494 3.960 -0.460 0.000 0.181 509 G HA3 -0.190 3.494 3.960 -0.460 0.000 0.181 509 G C -0.451 174.501 174.900 0.087 0.000 1.000 509 G CA -0.430 44.687 45.100 0.029 0.000 0.693 509 G HN 0.242 nan 8.290 nan 0.000 0.480 510 W N 4.847 126.091 121.300 -0.093 0.000 2.343 510 W HA 0.473 4.851 4.660 -0.469 0.000 0.337 510 W C 0.746 177.245 176.519 -0.034 0.000 1.320 510 W CA -0.057 57.245 57.345 -0.072 0.000 1.290 510 W CB 0.816 30.228 29.460 -0.080 0.000 1.206 510 W HN 0.148 nan 8.180 nan 0.000 0.565 511 K N 6.123 126.259 120.400 -0.440 0.000 2.229 511 K HA 0.532 4.575 4.320 -0.460 0.000 0.247 511 K C -0.323 175.697 176.600 -0.967 0.000 1.117 511 K CA -0.318 55.670 56.287 -0.499 0.000 1.036 511 K CB -0.416 31.919 32.500 -0.276 0.000 1.654 511 K HN 0.422 nan 8.250 nan 0.000 0.405 512 A N 3.933 126.143 122.820 -1.017 0.000 2.520 512 A HA 0.274 4.317 4.320 -0.460 0.000 0.245 512 A C -1.326 175.919 177.584 -0.566 0.000 1.072 512 A CA -0.889 50.469 52.037 -1.132 0.000 0.761 512 A CB 0.042 18.847 19.000 -0.326 0.000 1.004 512 A HN 0.506 nan 8.150 nan 0.000 0.499 513 P HA 0.013 nan 4.420 nan 0.000 0.233 513 P C 0.086 177.241 177.300 -0.242 0.000 1.167 513 P CA -0.018 62.948 63.100 -0.223 0.000 0.770 513 P CB 0.099 31.751 31.700 -0.079 0.000 0.837 514 R N -1.157 119.094 120.500 -0.415 0.000 3.422 514 R HA -0.113 3.950 4.340 -0.460 0.000 0.267 514 R C 0.712 176.792 176.300 -0.367 0.000 1.074 514 R CA 0.414 56.034 56.100 -0.800 0.000 0.718 514 R CB -2.324 27.593 30.300 -0.638 0.000 1.157 514 R HN 0.366 nan 8.270 nan 0.000 0.440 515 G N -0.753 108.002 108.800 -0.075 0.000 2.642 515 G HA2 0.377 4.061 3.960 -0.460 0.000 0.291 515 G HA3 0.377 4.061 3.960 -0.460 0.000 0.291 515 G C 0.344 175.347 174.900 0.171 0.000 1.345 515 G CA -0.532 44.606 45.100 0.062 0.000 1.043 515 G HN 0.192 nan 8.290 nan 0.000 0.528 516 R N -1.597 118.965 120.500 0.103 0.000 2.210 516 R HA 0.204 4.267 4.340 -0.460 0.000 0.203 516 R C 0.000 176.104 176.300 -0.327 0.000 1.010 516 R CA 0.552 56.609 56.100 -0.071 0.000 1.008 516 R CB -0.006 30.210 30.300 -0.139 0.000 0.923 516 R HN 0.388 nan 8.270 nan 0.000 0.469 517 F N 0.901 120.900 119.950 0.082 0.000 2.576 517 F HA 0.247 4.497 4.527 -0.463 0.000 0.365 517 F C -1.099 174.787 175.800 0.143 0.000 1.506 517 F CA -1.014 56.850 58.000 -0.228 0.000 1.113 517 F CB 0.974 39.684 39.000 -0.483 0.000 1.293 517 F HN -0.226 nan 8.300 nan 0.000 0.540 518 D N 1.767 122.459 120.400 0.487 0.000 2.339 518 D HA 0.168 4.532 4.640 -0.460 0.000 0.241 518 D C 0.246 176.899 176.300 0.589 0.000 1.183 518 D CA 0.080 54.405 54.000 0.541 0.000 0.859 518 D CB 1.986 43.143 40.800 0.596 0.000 1.067 518 D HN -0.078 nan 8.370 nan 0.000 0.484 519 V N 3.852 124.056 119.914 0.485 0.000 2.509 519 V HA -0.096 3.747 4.120 -0.460 0.000 0.297 519 V C 1.114 177.285 176.094 0.127 0.000 1.014 519 V CA 0.043 62.473 62.300 0.216 0.000 1.127 519 V CB -0.265 31.637 31.823 0.132 0.000 0.925 519 V HN 0.356 nan 8.190 nan 0.000 0.480 520 L N 8.605 129.794 121.223 -0.057 0.000 2.473 520 L HA 0.275 4.339 4.340 -0.460 0.000 0.268 520 L C -1.688 174.984 176.870 -0.330 0.000 1.215 520 L CA -1.248 53.399 54.840 -0.322 0.000 0.823 520 L CB 0.391 42.369 42.059 -0.135 0.000 1.099 520 L HN 0.475 nan 8.230 nan 0.000 0.483 521 P HA 0.218 nan 4.420 nan 0.000 0.279 521 P C -0.957 176.276 177.300 -0.111 0.000 1.252 521 P CA -0.503 62.383 63.100 -0.357 0.000 0.811 521 P CB 0.763 32.090 31.700 -0.620 0.000 1.035 522 L N 1.297 122.533 121.223 0.023 0.000 2.371 522 L HA 0.324 4.388 4.340 -0.460 0.000 0.272 522 L C 0.597 177.536 176.870 0.115 0.000 1.124 522 L CA -0.433 54.482 54.840 0.125 0.000 0.816 522 L CB 0.068 42.238 42.059 0.185 0.000 1.129 522 L HN 0.213 nan 8.230 nan 0.000 0.448 523 L N 4.649 125.977 121.223 0.175 0.000 2.316 523 L HA 0.494 4.557 4.340 -0.460 0.000 0.280 523 L C -0.847 176.027 176.870 0.007 0.000 1.006 523 L CA -0.273 54.582 54.840 0.025 0.000 0.836 523 L CB 1.229 43.316 42.059 0.048 0.000 1.221 523 L HN 0.467 nan 8.230 nan 0.000 0.418 524 L N 4.215 125.425 121.223 -0.022 0.000 2.322 524 L HA 0.517 4.580 4.340 -0.460 0.000 0.281 524 L C -0.347 176.436 176.870 -0.146 0.000 1.014 524 L CA -0.459 54.367 54.840 -0.024 0.000 0.815 524 L CB 1.899 43.982 42.059 0.039 0.000 1.247 524 L HN 0.556 nan 8.230 nan 0.000 0.421 525 Q N 3.042 122.756 119.800 -0.144 0.000 2.341 525 Q HA 0.729 4.793 4.340 -0.460 0.000 0.268 525 Q C -1.468 174.393 176.000 -0.230 0.000 1.013 525 Q CA -0.615 55.076 55.803 -0.186 0.000 0.798 525 Q CB 2.114 30.803 28.738 -0.083 0.000 1.253 525 Q HN 0.773 nan 8.270 nan 0.000 0.457 526 A N 4.213 126.830 122.820 -0.340 0.000 2.330 526 A HA 0.367 4.411 4.320 -0.460 0.000 0.327 526 A C 0.213 177.306 177.584 -0.818 0.000 1.155 526 A CA -0.460 51.141 52.037 -0.727 0.000 0.803 526 A CB 0.766 19.580 19.000 -0.310 0.000 1.208 526 A HN 1.108 nan 8.150 nan 0.000 0.477 527 N N 0.825 118.611 118.700 -1.523 0.000 2.710 527 N HA -0.261 4.203 4.740 -0.460 0.000 0.249 527 N C 0.993 176.324 175.510 -0.299 0.000 1.059 527 N CA 1.531 54.168 53.050 -0.687 0.000 0.720 527 N CB -0.612 37.665 38.487 -0.350 0.000 0.983 527 N HN 2.157 nan 8.380 nan 0.000 0.544 528 G N -1.329 107.346 108.800 -0.207 0.000 2.159 528 G HA2 -0.304 3.380 3.960 -0.460 0.000 0.256 528 G HA3 -0.304 3.380 3.960 -0.460 0.000 0.256 528 G C 0.147 175.089 174.900 0.070 0.000 0.977 528 G CA 0.459 45.574 45.100 0.026 0.000 0.652 528 G HN 0.559 nan 8.290 nan 0.000 0.531 529 N N 1.193 119.859 118.700 -0.057 0.000 2.408 529 N HA 0.344 4.808 4.740 -0.460 0.000 0.260 529 N C -0.049 175.460 175.510 -0.002 0.000 1.242 529 N CA -0.393 52.645 53.050 -0.020 0.000 0.959 529 N CB 0.346 38.780 38.487 -0.088 0.000 1.201 529 N HN 0.166 nan 8.380 nan 0.000 0.511 530 D N 1.332 121.752 120.400 0.033 0.000 2.488 530 D HA 0.083 4.447 4.640 -0.460 0.000 0.238 530 D C -1.802 174.360 176.300 -0.231 0.000 1.138 530 D CA -0.317 53.667 54.000 -0.027 0.000 0.873 530 D CB 0.047 40.825 40.800 -0.037 0.000 1.183 530 D HN 0.284 nan 8.370 nan 0.000 0.458 531 P HA 0.198 nan 4.420 nan 0.000 0.274 531 P C -0.663 176.401 177.300 -0.394 0.000 1.246 531 P CA -0.331 62.428 63.100 -0.568 0.000 0.795 531 P CB 1.158 32.108 31.700 -1.250 0.000 1.006 532 E N 0.124 120.135 120.200 -0.314 0.000 2.317 532 E HA 0.443 4.517 4.350 -0.460 0.000 0.270 532 E C -0.697 175.615 176.600 -0.482 0.000 0.885 532 E CA -0.918 55.257 56.400 -0.375 0.000 0.760 532 E CB 1.744 31.206 29.700 -0.398 0.000 1.227 532 E HN 0.315 nan 8.360 nan 0.000 0.434 533 L N 2.596 123.470 121.223 -0.582 0.000 2.331 533 L HA 0.417 4.481 4.340 -0.460 0.000 0.278 533 L C -0.905 175.434 176.870 -0.885 0.000 1.106 533 L CA -0.065 54.466 54.840 -0.515 0.000 0.824 533 L CB 0.141 42.010 42.059 -0.317 0.000 1.142 533 L HN 0.429 nan 8.230 nan 0.000 0.443 534 F N 1.050 120.804 119.950 -0.326 0.000 2.573 534 F HA 0.289 3.800 4.527 -1.693 0.000 0.316 534 F C 0.021 175.633 175.800 -0.312 0.000 1.148 534 F CA -0.810 56.872 58.000 -0.531 0.000 0.940 534 F CB 1.805 40.185 39.000 -1.032 0.000 1.214 534 F HN 0.326 nan 8.300 nan 0.000 0.448 535 Q N 3.254 123.024 119.800 -0.050 0.000 2.296 535 Q HA 0.436 4.500 4.340 -0.460 0.000 0.262 535 Q C -0.504 175.639 176.000 0.238 0.000 0.981 535 Q CA 0.036 55.897 55.803 0.097 0.000 0.905 535 Q CB 0.634 29.459 28.738 0.146 0.000 1.186 535 Q HN 0.571 nan 8.270 nan 0.000 0.399 536 I N 6.951 127.695 120.570 0.291 0.000 2.648 536 I HA 0.085 3.979 4.170 -0.460 0.000 0.284 536 I C -1.819 174.442 176.117 0.239 0.000 1.153 536 I CA -1.798 59.705 61.300 0.337 0.000 1.426 536 I CB 0.504 38.602 38.000 0.163 0.000 1.381 536 I HN 0.561 nan 8.210 nan 0.000 0.571 537 P HA 0.024 nan 4.420 nan 0.000 0.261 537 P C -1.931 175.436 177.300 0.112 0.000 1.203 537 P CA -0.801 62.394 63.100 0.159 0.000 0.767 537 P CB 0.109 31.883 31.700 0.123 0.000 0.785 538 P HA -0.278 nan 4.420 nan 0.000 0.220 538 P C 1.395 178.741 177.300 0.076 0.000 1.155 538 P CA 1.649 64.808 63.100 0.099 0.000 0.880 538 P CB -0.207 31.553 31.700 0.099 0.000 0.790 539 E N -0.256 119.985 120.200 0.067 0.000 2.409 539 E HA -0.125 3.949 4.350 -0.460 0.000 0.198 539 E C 1.683 178.308 176.600 0.042 0.000 1.024 539 E CA 0.913 57.343 56.400 0.050 0.000 0.861 539 E CB -0.937 28.789 29.700 0.043 0.000 0.788 539 E HN 0.322 nan 8.360 nan 0.000 0.521 540 L N 0.855 122.106 121.223 0.045 0.000 2.477 540 L HA 0.111 4.175 4.340 -0.460 0.000 0.220 540 L C 0.718 177.610 176.870 0.037 0.000 1.106 540 L CA 0.020 54.880 54.840 0.034 0.000 0.851 540 L CB 0.471 42.543 42.059 0.022 0.000 0.994 540 L HN -0.100 nan 8.230 nan 0.000 0.462 541 V N 2.644 122.583 119.914 0.043 0.000 2.313 541 V HA 0.069 3.913 4.120 -0.460 0.000 0.252 541 V C 0.175 176.302 176.094 0.055 0.000 1.112 541 V CA -0.480 61.844 62.300 0.039 0.000 0.984 541 V CB 0.694 32.539 31.823 0.036 0.000 1.157 541 V HN 0.087 nan 8.190 nan 0.000 0.493 542 L N 5.723 126.980 121.223 0.057 0.000 2.433 542 L HA 0.337 4.401 4.340 -0.460 0.000 0.275 542 L C 0.232 177.140 176.870 0.064 0.000 1.128 542 L CA 0.746 55.614 54.840 0.046 0.000 0.875 542 L CB -0.028 42.051 42.059 0.033 0.000 1.171 542 L HN 0.633 nan 8.230 nan 0.000 0.463 543 E N 3.449 123.675 120.200 0.044 0.000 2.221 543 E HA 0.578 4.652 4.350 -0.460 0.000 0.268 543 E C -1.295 175.278 176.600 -0.046 0.000 0.933 543 E CA -1.043 55.390 56.400 0.055 0.000 0.809 543 E CB 2.373 32.136 29.700 0.105 0.000 1.190 543 E HN 0.415 nan 8.360 nan 0.000 0.406 544 V N 3.620 123.488 119.914 -0.077 0.000 2.376 544 V HA 0.269 4.113 4.120 -0.460 0.000 0.287 544 V C -2.281 173.801 176.094 -0.021 0.000 1.015 544 V CA -2.023 60.184 62.300 -0.154 0.000 0.834 544 V CB 1.158 32.691 31.823 -0.484 0.000 1.001 544 V HN 0.553 nan 8.190 nan 0.000 0.428 545 P HA 0.173 nan 4.420 nan 0.000 0.268 545 P C -0.710 176.639 177.300 0.083 0.000 1.204 545 P CA -0.011 63.096 63.100 0.012 0.000 0.768 545 P CB 0.758 32.462 31.700 0.007 0.000 0.842 546 I N 4.560 125.215 120.570 0.141 0.000 2.307 546 I HA 0.282 4.176 4.170 -0.460 0.000 0.289 546 I C 1.141 177.459 176.117 0.334 0.000 1.021 546 I CA -0.425 61.032 61.300 0.260 0.000 1.224 546 I CB 0.237 38.458 38.000 0.368 0.000 1.376 546 I HN 0.404 nan 8.210 nan 0.000 0.470 547 R N 5.246 125.910 120.500 0.273 0.000 2.892 547 R HA 0.525 4.589 4.340 -0.460 0.000 0.265 547 R C -0.941 175.411 176.300 0.087 0.000 1.025 547 R CA -0.686 55.578 56.100 0.273 0.000 0.982 547 R CB 1.907 32.343 30.300 0.226 0.000 1.185 547 R HN 0.530 nan 8.270 nan 0.000 0.484 548 H N 1.649 120.613 119.070 -0.176 0.000 2.472 548 H HA 0.284 4.564 4.556 -0.461 0.000 0.338 548 H C -1.703 173.319 175.328 -0.510 0.000 1.133 548 H CA -1.991 53.788 56.048 -0.448 0.000 1.216 548 H CB 2.362 31.779 29.762 -0.575 0.000 1.497 548 H HN 0.331 nan 8.280 nan 0.000 0.500 549 P HA -0.017 nan 4.420 nan 0.000 0.223 549 P C 0.555 177.554 177.300 -0.502 0.000 1.151 549 P CA 1.026 63.460 63.100 -1.111 0.000 0.787 549 P CB 0.714 31.548 31.700 -1.442 0.000 0.788 550 K N -1.636 118.594 120.400 -0.283 0.000 2.399 550 K HA 0.179 4.222 4.320 -0.460 0.000 0.196 550 K C 0.417 176.808 176.600 -0.348 0.000 1.117 550 K CA 0.107 56.198 56.287 -0.327 0.000 0.965 550 K CB 0.326 32.510 32.500 -0.526 0.000 0.983 550 K HN 0.126 nan 8.250 nan 0.000 0.531 551 F N 2.219 122.063 119.950 -0.177 0.000 2.334 551 F HA 0.088 4.339 4.527 -0.461 0.000 0.365 551 F C 0.878 176.367 175.800 -0.518 0.000 1.124 551 F CA -0.908 56.722 58.000 -0.617 0.000 1.166 551 F CB 0.956 39.182 39.000 -1.290 0.000 1.355 551 F HN -0.077 nan 8.300 nan 0.000 0.532 552 D N 3.645 123.976 120.400 -0.115 0.000 2.154 552 D HA -0.266 4.097 4.640 -0.460 0.000 0.190 552 D C 2.106 178.426 176.300 0.033 0.000 1.003 552 D CA 2.044 56.041 54.000 -0.005 0.000 0.849 552 D CB -0.127 40.725 40.800 0.087 0.000 0.942 552 D HN 0.686 nan 8.370 nan 0.000 0.446 553 W N -0.229 121.171 121.300 0.167 0.000 2.465 553 W HA -0.114 4.270 4.660 -0.461 0.000 0.268 553 W C 1.835 178.423 176.519 0.115 0.000 1.242 553 W CA -0.218 57.185 57.345 0.097 0.000 1.248 553 W CB -1.350 28.122 29.460 0.021 0.000 1.118 553 W HN -0.072 nan 8.180 nan 0.000 0.587 554 F N 3.750 123.558 119.950 -0.236 0.000 2.063 554 F HA -0.358 3.892 4.527 -0.461 0.000 0.298 554 F C 2.861 178.722 175.800 0.102 0.000 1.109 554 F CA 3.711 61.666 58.000 -0.075 0.000 1.212 554 F CB -0.464 38.402 39.000 -0.223 0.000 0.973 554 F HN -0.115 nan 8.300 nan 0.000 0.480 555 K N -0.349 120.213 120.400 0.271 0.000 2.107 555 K HA -0.279 3.764 4.320 -0.460 0.000 0.211 555 K C 1.415 178.074 176.600 0.098 0.000 1.049 555 K CA 2.202 58.597 56.287 0.181 0.000 0.927 555 K CB -0.939 31.650 32.500 0.148 0.000 0.714 555 K HN 0.229 nan 8.250 nan 0.000 0.452 556 D N 0.908 121.373 120.400 0.109 0.000 2.392 556 D HA -0.034 4.330 4.640 -0.460 0.000 0.228 556 D C 1.721 178.039 176.300 0.030 0.000 1.003 556 D CA 0.549 54.595 54.000 0.077 0.000 0.917 556 D CB -0.000 40.862 40.800 0.104 0.000 0.890 556 D HN 0.321 nan 8.370 nan 0.000 0.532 557 L N -0.296 120.910 121.223 -0.028 0.000 2.362 557 L HA -0.006 4.058 4.340 -0.460 0.000 0.219 557 L C 1.564 178.416 176.870 -0.031 0.000 1.134 557 L CA 0.709 55.495 54.840 -0.090 0.000 0.807 557 L CB -0.278 41.619 42.059 -0.271 0.000 0.927 557 L HN 0.135 nan 8.230 nan 0.000 0.447 558 G N 0.539 109.335 108.800 -0.006 0.000 2.160 558 G HA2 -0.263 3.420 3.960 -0.460 0.000 0.244 558 G HA3 -0.263 3.420 3.960 -0.460 0.000 0.244 558 G C 0.021 174.915 174.900 -0.010 0.000 1.022 558 G CA -0.253 44.863 45.100 0.027 0.000 0.741 558 G HN 0.221 nan 8.290 nan 0.000 0.508 559 L N 0.210 121.386 121.223 -0.078 0.000 2.305 559 L HA 0.646 4.709 4.340 -0.460 0.000 0.281 559 L C 0.722 177.455 176.870 -0.229 0.000 1.085 559 L CA -0.469 54.265 54.840 -0.177 0.000 0.813 559 L CB 1.226 43.169 42.059 -0.194 0.000 1.157 559 L HN 0.435 nan 8.230 nan 0.000 0.436 560 K N 2.273 122.339 120.400 -0.556 0.000 2.482 560 K HA 0.559 4.603 4.320 -0.460 0.000 0.257 560 K C -1.669 174.986 176.600 0.090 0.000 0.969 560 K CA -0.991 55.142 56.287 -0.256 0.000 0.842 560 K CB 2.670 34.956 32.500 -0.358 0.000 1.359 560 K HN 0.525 nan 8.250 nan 0.000 0.441 561 W N 2.276 123.614 121.300 0.063 0.000 3.032 561 W HA 0.377 4.764 4.660 -0.455 0.000 0.341 561 W C -1.202 175.463 176.519 0.243 0.000 1.202 561 W CA -0.954 56.502 57.345 0.184 0.000 1.132 561 W CB 1.841 31.302 29.460 0.003 0.000 1.465 561 W HN 0.712 nan 8.180 nan 0.000 0.576 562 Y N -0.046 120.231 120.300 -0.039 0.000 2.320 562 Y HA 0.577 4.855 4.550 -0.454 0.000 0.324 562 Y C 0.929 177.054 175.900 0.375 0.000 1.190 562 Y CA -0.385 57.739 58.100 0.041 0.000 1.215 562 Y CB 0.503 38.837 38.460 -0.210 0.000 1.221 562 Y HN 0.451 nan 8.280 nan 0.000 0.486 563 G N 1.619 110.674 108.800 0.426 0.000 2.511 563 G HA2 -0.013 3.671 3.960 -0.460 0.000 0.217 563 G HA3 -0.013 3.671 3.960 -0.460 0.000 0.217 563 G C -0.299 174.942 174.900 0.568 0.000 1.133 563 G CA 0.110 45.503 45.100 0.488 0.000 0.792 563 G HN 0.538 nan 8.290 nan 0.000 0.539 564 L N 2.358 123.868 121.223 0.479 0.000 2.301 564 L HA 0.487 4.551 4.340 -0.460 0.000 0.278 564 L C -2.375 174.613 176.870 0.197 0.000 1.022 564 L CA -2.624 52.380 54.840 0.273 0.000 0.854 564 L CB 1.825 43.983 42.059 0.166 0.000 1.226 564 L HN -0.191 nan 8.230 nan 0.000 0.429 565 P HA 0.395 nan 4.420 nan 0.000 0.287 565 P C -1.394 175.790 177.300 -0.194 0.000 1.294 565 P CA -0.338 62.591 63.100 -0.285 0.000 0.776 565 P CB 1.505 32.651 31.700 -0.923 0.000 0.889 566 A N 4.030 126.732 122.820 -0.196 0.000 2.569 566 A HA 0.421 4.465 4.320 -0.460 0.000 0.282 566 A C -0.610 176.721 177.584 -0.422 0.000 1.165 566 A CA -0.593 51.273 52.037 -0.286 0.000 0.747 566 A CB 0.769 19.638 19.000 -0.218 0.000 1.215 566 A HN 0.284 nan 8.150 nan 0.000 0.431 567 V N 2.815 122.288 119.914 -0.735 0.000 2.488 567 V HA 0.372 4.216 4.120 -0.460 0.000 0.277 567 V C 1.210 176.859 176.094 -0.743 0.000 1.046 567 V CA 0.999 62.824 62.300 -0.791 0.000 0.986 567 V CB 1.251 32.433 31.823 -1.068 0.000 0.989 567 V HN 1.138 nan 8.190 nan 0.000 0.475 568 S N 1.829 117.288 115.700 -0.402 0.000 2.733 568 S HA 0.031 4.225 4.470 -0.460 0.000 0.247 568 S C 0.812 175.328 174.600 -0.140 0.000 1.043 568 S CA 0.076 58.132 58.200 -0.239 0.000 1.066 568 S CB -0.364 62.728 63.200 -0.179 0.000 1.045 568 S HN 0.883 nan 8.310 nan 0.000 0.586 569 N N 0.639 119.236 118.700 -0.171 0.000 2.268 569 N HA 0.280 4.744 4.740 -0.460 0.000 0.204 569 N C 0.232 175.657 175.510 -0.142 0.000 1.124 569 N CA -0.391 52.558 53.050 -0.168 0.000 0.838 569 N CB 0.053 38.397 38.487 -0.240 0.000 0.994 569 N HN 0.320 nan 8.380 nan 0.000 0.489 570 M N 1.012 120.596 119.600 -0.026 0.000 2.613 570 M HA 0.378 4.581 4.480 -0.460 0.000 0.301 570 M C -0.798 175.613 176.300 0.185 0.000 1.205 570 M CA -0.905 54.450 55.300 0.092 0.000 0.950 570 M CB 2.424 35.158 32.600 0.223 0.000 1.585 570 M HN 0.073 nan 8.290 nan 0.000 0.490 571 L N 2.420 123.766 121.223 0.205 0.000 2.305 571 L HA 0.508 4.571 4.340 -0.460 0.000 0.284 571 L C -1.536 175.465 176.870 0.218 0.000 1.013 571 L CA -0.960 53.989 54.840 0.183 0.000 0.819 571 L CB 1.275 43.383 42.059 0.083 0.000 1.227 571 L HN 0.534 nan 8.230 nan 0.000 0.417 572 L N 5.189 126.536 121.223 0.206 0.000 2.264 572 L HA 0.420 4.484 4.340 -0.460 0.000 0.289 572 L C -0.395 176.508 176.870 0.055 0.000 1.044 572 L CA 0.297 55.140 54.840 0.006 0.000 0.807 572 L CB 1.279 43.345 42.059 0.011 0.000 1.192 572 L HN 0.668 nan 8.230 nan 0.000 0.425 573 E N 5.852 126.011 120.200 -0.068 0.000 2.129 573 E HA 0.446 4.520 4.350 -0.460 0.000 0.268 573 E C -1.405 175.131 176.600 -0.108 0.000 0.900 573 E CA -0.479 55.890 56.400 -0.052 0.000 0.755 573 E CB 0.906 30.573 29.700 -0.054 0.000 1.117 573 E HN 0.691 nan 8.360 nan 0.000 0.410 574 I N 2.974 123.488 120.570 -0.092 0.000 2.436 574 I HA 0.305 4.199 4.170 -0.460 0.000 0.289 574 I C 0.836 176.731 176.117 -0.370 0.000 1.010 574 I CA -0.659 60.448 61.300 -0.322 0.000 1.098 574 I CB 2.036 39.820 38.000 -0.360 0.000 1.266 574 I HN 0.821 nan 8.210 nan 0.000 0.434 575 G N 4.428 112.941 108.800 -0.478 0.000 2.441 575 G HA2 -0.103 3.581 3.960 -0.460 0.000 0.298 575 G HA3 -0.103 3.581 3.960 -0.460 0.000 0.298 575 G C 1.056 176.005 174.900 0.082 0.000 0.949 575 G CA 0.900 45.955 45.100 -0.074 0.000 1.072 575 G HN 1.556 nan 8.290 nan 0.000 0.512 576 G N -2.123 106.685 108.800 0.013 0.000 2.184 576 G HA2 -0.247 3.437 3.960 -0.460 0.000 0.264 576 G HA3 -0.247 3.437 3.960 -0.460 0.000 0.264 576 G C 0.405 175.281 174.900 -0.040 0.000 0.975 576 G CA 0.658 45.774 45.100 0.027 0.000 0.642 576 G HN 1.314 nan 8.290 nan 0.000 0.536 577 L N 0.696 121.838 121.223 -0.135 0.000 2.322 577 L HA 0.599 4.663 4.340 -0.460 0.000 0.279 577 L C 0.153 176.793 176.870 -0.384 0.000 1.036 577 L CA -0.841 53.807 54.840 -0.320 0.000 0.807 577 L CB 1.370 43.123 42.059 -0.511 0.000 1.226 577 L HN 0.165 nan 8.230 nan 0.000 0.433 578 E N 3.126 123.053 120.200 -0.455 0.000 2.129 578 E HA 0.335 4.409 4.350 -0.460 0.000 0.268 578 E C -1.432 174.894 176.600 -0.457 0.000 0.900 578 E CA -0.380 55.831 56.400 -0.314 0.000 0.755 578 E CB 1.378 30.988 29.700 -0.151 0.000 1.117 578 E HN 0.298 nan 8.360 nan 0.000 0.410 579 F N 1.992 121.925 119.950 -0.030 0.000 2.303 579 F HA 0.082 4.331 4.527 -0.463 0.000 0.368 579 F C 1.475 177.315 175.800 0.067 0.000 1.105 579 F CA -0.492 57.513 58.000 0.008 0.000 1.153 579 F CB 1.010 39.994 39.000 -0.026 0.000 1.362 579 F HN 0.424 nan 8.300 nan 0.000 0.511 580 S N 1.066 116.882 115.700 0.192 0.000 2.561 580 S HA 0.341 4.535 4.470 -0.460 0.000 0.225 580 S C 0.709 175.430 174.600 0.203 0.000 0.977 580 S CA 0.125 58.422 58.200 0.162 0.000 0.926 580 S CB 0.119 63.391 63.200 0.119 0.000 0.769 580 S HN 0.475 nan 8.310 nan 0.000 0.533 581 A N 1.000 123.996 122.820 0.293 0.000 2.410 581 A HA 0.597 4.641 4.320 -0.460 0.000 0.289 581 A C -0.150 177.684 177.584 0.416 0.000 1.200 581 A CA -0.671 51.568 52.037 0.337 0.000 0.751 581 A CB 0.333 19.551 19.000 0.364 0.000 1.161 581 A HN 0.998 nan 8.150 nan 0.000 0.459 582 C N 0.591 120.084 119.300 0.322 0.000 3.104 582 C HA 0.445 4.629 4.460 -0.460 0.000 0.206 582 C C -2.799 172.344 174.990 0.255 0.000 1.429 582 C CA -1.630 57.549 59.018 0.268 0.000 1.105 582 C CB -0.439 27.489 27.740 0.313 0.000 1.904 582 C HN 0.561 nan 8.230 nan 0.000 0.626 583 P HA 0.284 nan 4.420 nan 0.000 0.265 583 P C -0.517 176.801 177.300 0.031 0.000 1.193 583 P CA 1.063 64.141 63.100 -0.035 0.000 0.765 583 P CB 0.364 32.008 31.700 -0.095 0.000 0.823 584 F N -0.081 119.792 119.950 -0.128 0.000 2.620 584 F HA 0.815 5.066 4.527 -0.459 0.000 0.320 584 F C -0.644 175.076 175.800 -0.133 0.000 1.069 584 F CA -1.182 56.764 58.000 -0.091 0.000 0.953 584 F CB 1.621 40.455 39.000 -0.276 0.000 1.322 584 F HN 0.418 nan 8.300 nan 0.000 0.479 585 S N -0.215 115.585 115.700 0.167 0.000 2.550 585 S HA 0.898 5.091 4.470 -0.460 0.000 0.270 585 S C -0.773 173.794 174.600 -0.055 0.000 1.145 585 S CA -0.154 58.066 58.200 0.033 0.000 0.852 585 S CB 1.415 64.707 63.200 0.154 0.000 1.119 585 S HN 1.514 nan 8.310 nan 0.000 0.465 586 G N 0.154 108.874 108.800 -0.134 0.000 3.193 586 G HA2 0.711 4.395 3.960 -0.460 0.000 0.186 586 G HA3 0.711 4.395 3.960 -0.460 0.000 0.186 586 G C -1.300 173.630 174.900 0.049 0.000 1.536 586 G CA -0.010 44.958 45.100 -0.220 0.000 0.943 586 G HN 1.317 nan 8.290 nan 0.000 0.781 587 W N -1.526 119.782 121.300 0.012 0.000 3.066 587 W HA 0.781 5.164 4.660 -0.462 0.000 0.330 587 W C -1.769 174.775 176.519 0.040 0.000 1.253 587 W CA -2.238 55.133 57.345 0.044 0.000 1.187 587 W CB 0.367 29.894 29.460 0.111 0.000 1.434 587 W HN 0.414 nan 8.180 nan 0.000 0.572 588 Y N 2.496 123.011 120.300 0.359 0.000 2.301 588 Y HA 0.396 4.669 4.550 -0.461 0.000 0.328 588 Y C 0.870 176.849 175.900 0.132 0.000 1.242 588 Y CA -0.985 57.198 58.100 0.138 0.000 1.323 588 Y CB 1.541 39.998 38.460 -0.004 0.000 1.266 588 Y HN 0.453 nan 8.280 nan 0.000 0.527 589 M N 2.209 121.976 119.600 0.278 0.000 2.209 589 M HA 0.316 4.519 4.480 -0.460 0.000 0.355 589 M C 1.052 177.350 176.300 -0.002 0.000 1.171 589 M CA 0.009 55.394 55.300 0.141 0.000 1.069 589 M CB 1.265 33.928 32.600 0.104 0.000 1.622 589 M HN 0.888 nan 8.290 nan 0.000 0.459 590 G N 1.401 110.161 108.800 -0.067 0.000 2.469 590 G HA2 -0.277 3.407 3.960 -0.460 0.000 0.220 590 G HA3 -0.277 3.407 3.960 -0.460 0.000 0.220 590 G C 1.175 175.918 174.900 -0.262 0.000 1.136 590 G CA 1.628 46.599 45.100 -0.215 0.000 0.759 590 G HN 0.892 nan 8.290 nan 0.000 0.562 591 T N -0.733 113.703 114.554 -0.197 0.000 2.849 591 T HA -0.068 4.005 4.350 -0.460 0.000 0.270 591 T C 1.935 176.471 174.700 -0.274 0.000 1.066 591 T CA 1.661 63.604 62.100 -0.261 0.000 1.130 591 T CB -0.292 68.385 68.868 -0.319 0.000 0.864 591 T HN 0.534 nan 8.240 nan 0.000 0.481 592 E N 0.986 121.039 120.200 -0.246 0.000 2.077 592 E HA -0.038 4.036 4.350 -0.460 0.000 0.193 592 E C 2.120 178.438 176.600 -0.470 0.000 0.989 592 E CA 1.439 57.701 56.400 -0.229 0.000 0.800 592 E CB -0.335 29.367 29.700 0.003 0.000 0.746 592 E HN 0.604 nan 8.360 nan 0.000 0.452 593 I N 0.371 120.476 120.570 -0.775 0.000 2.270 593 I HA -0.070 3.824 4.170 -0.460 0.000 0.239 593 I C 2.605 178.160 176.117 -0.937 0.000 1.080 593 I CA 1.072 61.636 61.300 -1.226 0.000 1.383 593 I CB -0.529 36.559 38.000 -1.522 0.000 1.097 593 I HN 0.102 nan 8.210 nan 0.000 0.420 594 G N 0.498 108.966 108.800 -0.553 0.000 2.408 594 G HA2 -0.102 3.582 3.960 -0.460 0.000 0.217 594 G HA3 -0.102 3.582 3.960 -0.460 0.000 0.217 594 G C 1.619 176.461 174.900 -0.097 0.000 1.150 594 G CA 0.893 45.874 45.100 -0.199 0.000 0.776 594 G HN 0.227 nan 8.290 nan 0.000 0.542 595 V N 0.098 119.902 119.914 -0.184 0.000 2.436 595 V HA 0.086 3.929 4.120 -0.460 0.000 0.240 595 V C 2.781 178.803 176.094 -0.120 0.000 1.040 595 V CA 0.976 63.197 62.300 -0.132 0.000 1.052 595 V CB -0.213 31.505 31.823 -0.176 0.000 0.707 595 V HN 0.113 nan 8.190 nan 0.000 0.469 596 R N 0.416 120.808 120.500 -0.180 0.000 2.055 596 R HA 0.025 4.089 4.340 -0.460 0.000 0.221 596 R C 1.984 178.218 176.300 -0.110 0.000 1.154 596 R CA 1.274 57.291 56.100 -0.138 0.000 0.975 596 R CB -1.004 29.207 30.300 -0.148 0.000 0.869 596 R HN 0.456 nan 8.270 nan 0.000 0.437 597 D N 0.219 120.464 120.400 -0.258 0.000 2.097 597 D HA -0.141 4.223 4.640 -0.460 0.000 0.195 597 D C 2.061 178.368 176.300 0.010 0.000 0.989 597 D CA 1.312 55.155 54.000 -0.261 0.000 0.827 597 D CB -0.222 39.995 40.800 -0.971 0.000 0.966 597 D HN 0.335 nan 8.370 nan 0.000 0.456 598 Y N -0.209 120.015 120.300 -0.127 0.000 2.314 598 Y HA -0.059 4.215 4.550 -0.461 0.000 0.294 598 Y C 2.464 178.406 175.900 0.070 0.000 1.119 598 Y CA 0.270 58.375 58.100 0.008 0.000 1.179 598 Y CB 0.289 38.729 38.460 -0.034 0.000 1.025 598 Y HN 0.032 nan 8.280 nan 0.000 0.541 599 C N -1.087 118.316 119.300 0.172 0.000 3.019 599 C HA 0.135 4.319 4.460 -0.460 0.000 0.295 599 C C 0.237 175.264 174.990 0.061 0.000 1.256 599 C CA -0.760 58.323 59.018 0.107 0.000 1.706 599 C CB -0.687 27.093 27.740 0.067 0.000 2.153 599 C HN 0.256 nan 8.230 nan 0.000 0.618 600 D N 2.330 122.755 120.400 0.041 0.000 2.571 600 D HA -0.026 4.338 4.640 -0.460 0.000 0.231 600 D C 1.089 177.414 176.300 0.043 0.000 1.133 600 D CA 0.524 54.537 54.000 0.023 0.000 0.862 600 D CB 0.443 41.252 40.800 0.015 0.000 1.179 600 D HN 0.268 nan 8.370 nan 0.000 0.474 601 N N 0.740 119.455 118.700 0.026 0.000 2.149 601 N HA -0.159 4.305 4.740 -0.460 0.000 0.188 601 N C 1.347 176.874 175.510 0.028 0.000 1.019 601 N CA 1.036 54.104 53.050 0.031 0.000 0.857 601 N CB -0.163 38.337 38.487 0.021 0.000 0.997 601 N HN 0.410 nan 8.380 nan 0.000 0.426 602 S N -0.236 115.476 115.700 0.020 0.000 2.631 602 S HA 0.218 4.412 4.470 -0.460 0.000 0.217 602 S C 1.097 175.703 174.600 0.010 0.000 0.958 602 S CA -0.190 58.018 58.200 0.014 0.000 0.920 602 S CB 0.557 63.765 63.200 0.013 0.000 0.776 602 S HN 0.040 nan 8.310 nan 0.000 0.517 603 R N 0.212 120.729 120.500 0.027 0.000 2.769 603 R HA 0.413 4.476 4.340 -0.460 0.000 0.117 603 R C 0.843 177.147 176.300 0.006 0.000 1.152 603 R CA -0.509 55.609 56.100 0.030 0.000 0.887 603 R CB -1.021 29.349 30.300 0.116 0.000 1.099 603 R HN 0.292 nan 8.270 nan 0.000 0.398 604 Y N 1.543 121.939 120.300 0.161 0.000 2.373 604 Y HA -0.003 4.270 4.550 -0.462 0.000 0.293 604 Y C 0.658 176.627 175.900 0.114 0.000 1.129 604 Y CA 1.132 59.330 58.100 0.164 0.000 1.226 604 Y CB -0.006 38.624 38.460 0.283 0.000 1.000 604 Y HN 0.522 nan 8.280 nan 0.000 0.549 605 N N 1.133 119.973 118.700 0.234 0.000 2.641 605 N HA -0.214 4.249 4.740 -0.460 0.000 0.267 605 N C 0.108 175.701 175.510 0.138 0.000 1.087 605 N CA 0.502 53.640 53.050 0.147 0.000 0.731 605 N CB -1.015 37.529 38.487 0.096 0.000 0.886 605 N HN 0.634 nan 8.380 nan 0.000 0.547 606 I N -2.058 118.597 120.570 0.142 0.000 4.025 606 I HA 0.138 4.031 4.170 -0.460 0.000 0.336 606 I C 1.701 177.880 176.117 0.104 0.000 1.390 606 I CA -0.595 60.762 61.300 0.095 0.000 1.099 606 I CB 0.050 38.069 38.000 0.031 0.000 1.049 606 I HN 0.152 nan 8.210 nan 0.000 0.394 607 L N 1.100 122.408 121.223 0.143 0.000 1.989 607 L HA -0.167 3.897 4.340 -0.460 0.000 0.211 607 L C 2.680 179.716 176.870 0.276 0.000 1.071 607 L CA 1.841 56.800 54.840 0.200 0.000 0.749 607 L CB -0.534 41.622 42.059 0.161 0.000 0.890 607 L HN 0.349 nan 8.230 nan 0.000 0.431 608 E N -0.105 120.247 120.200 0.253 0.000 2.097 608 E HA -0.273 3.801 4.350 -0.460 0.000 0.196 608 E C 2.032 178.644 176.600 0.021 0.000 1.000 608 E CA 1.838 58.338 56.400 0.166 0.000 0.804 608 E CB -0.021 29.743 29.700 0.107 0.000 0.740 608 E HN 0.560 nan 8.360 nan 0.000 0.454 609 E N 0.015 120.222 120.200 0.012 0.000 2.076 609 E HA -0.095 3.978 4.350 -0.460 0.000 0.190 609 E C 2.159 178.697 176.600 -0.104 0.000 0.979 609 E CA 0.579 56.942 56.400 -0.063 0.000 0.807 609 E CB -0.127 29.538 29.700 -0.057 0.000 0.761 609 E HN 0.019 nan 8.360 nan 0.000 0.454 610 V N 1.328 121.225 119.914 -0.027 0.000 2.427 610 V HA -0.246 3.598 4.120 -0.460 0.000 0.248 610 V C 2.265 178.347 176.094 -0.019 0.000 1.051 610 V CA 1.747 64.051 62.300 0.006 0.000 1.048 610 V CB -0.850 31.072 31.823 0.165 0.000 0.666 610 V HN 0.354 nan 8.190 nan 0.000 0.456 611 A N -0.212 122.640 122.820 0.054 0.000 1.908 611 A HA -0.252 3.792 4.320 -0.460 0.000 0.218 611 A C 2.313 179.806 177.584 -0.151 0.000 1.181 611 A CA 2.010 54.077 52.037 0.051 0.000 0.627 611 A CB -0.427 18.669 19.000 0.159 0.000 0.818 611 A HN 0.542 nan 8.150 nan 0.000 0.445 612 K N -0.406 119.860 120.400 -0.223 0.000 2.026 612 K HA -0.116 3.927 4.320 -0.460 0.000 0.208 612 K C 2.033 178.401 176.600 -0.387 0.000 1.048 612 K CA 1.372 57.488 56.287 -0.285 0.000 0.929 612 K CB -0.171 32.175 32.500 -0.256 0.000 0.713 612 K HN 0.254 nan 8.250 nan 0.000 0.439 613 K N 0.516 120.580 120.400 -0.560 0.000 2.209 613 K HA -0.044 3.999 4.320 -0.460 0.000 0.204 613 K C 1.867 177.855 176.600 -1.020 0.000 1.048 613 K CA 1.083 56.753 56.287 -1.029 0.000 0.940 613 K CB -0.015 31.477 32.500 -1.679 0.000 0.729 613 K HN 0.233 nan 8.250 nan 0.000 0.451 614 M N 0.251 119.501 119.600 -0.583 0.000 2.595 614 M HA -0.065 4.138 4.480 -0.460 0.000 0.248 614 M C -0.235 175.951 176.300 -0.191 0.000 1.119 614 M CA 0.372 55.495 55.300 -0.294 0.000 1.079 614 M CB 0.044 32.581 32.600 -0.106 0.000 1.472 614 M HN 0.005 nan 8.290 nan 0.000 0.501 615 D N 1.918 122.182 120.400 -0.227 0.000 2.689 615 D HA -0.156 4.207 4.640 -0.460 0.000 0.237 615 D C -0.891 175.350 176.300 -0.099 0.000 1.148 615 D CA 0.614 54.518 54.000 -0.160 0.000 0.656 615 D CB -0.916 39.807 40.800 -0.128 0.000 1.050 615 D HN 0.294 nan 8.370 nan 0.000 0.426 616 L N -0.047 121.119 121.223 -0.096 0.000 2.399 616 L HA 0.343 4.406 4.340 -0.460 0.000 0.265 616 L C 0.975 177.784 176.870 -0.102 0.000 1.089 616 L CA -0.837 53.980 54.840 -0.038 0.000 0.802 616 L CB 0.681 42.777 42.059 0.062 0.000 1.180 616 L HN -0.095 nan 8.230 nan 0.000 0.454 617 D N 1.372 121.744 120.400 -0.046 0.000 2.342 617 D HA 0.132 4.496 4.640 -0.460 0.000 0.260 617 D C 0.472 176.656 176.300 -0.193 0.000 1.278 617 D CA 0.398 54.346 54.000 -0.086 0.000 0.910 617 D CB 0.712 41.506 40.800 -0.010 0.000 1.079 617 D HN 0.355 nan 8.370 nan 0.000 0.496 618 M N 2.669 122.013 119.600 -0.427 0.000 2.431 618 M HA 0.139 4.343 4.480 -0.460 0.000 0.237 618 M C 1.596 177.675 176.300 -0.369 0.000 1.130 618 M CA -0.054 54.727 55.300 -0.866 0.000 1.002 618 M CB 0.400 32.356 32.600 -1.074 0.000 1.524 618 M HN 0.291 nan 8.290 nan 0.000 0.482 619 R N 1.446 121.851 120.500 -0.159 0.000 2.115 619 R HA -0.036 4.028 4.340 -0.460 0.000 0.230 619 R C -0.060 176.262 176.300 0.037 0.000 1.111 619 R CA 0.942 57.008 56.100 -0.057 0.000 0.976 619 R CB -0.018 30.256 30.300 -0.042 0.000 0.870 619 R HN 0.325 nan 8.270 nan 0.000 0.445 620 K N -0.841 119.624 120.400 0.107 0.000 2.464 620 K HA 0.220 4.264 4.320 -0.460 0.000 0.253 620 K C 0.422 177.179 176.600 0.263 0.000 0.933 620 K CA -0.451 55.928 56.287 0.153 0.000 0.801 620 K CB 1.787 34.342 32.500 0.092 0.000 1.271 620 K HN -0.161 nan 8.250 nan 0.000 0.430 621 T N -2.250 112.427 114.554 0.204 0.000 2.881 621 T HA -0.211 3.862 4.350 -0.460 0.000 0.270 621 T C 1.727 176.462 174.700 0.059 0.000 1.068 621 T CA 1.685 63.861 62.100 0.127 0.000 1.131 621 T CB -0.479 68.414 68.868 0.041 0.000 0.871 621 T HN 0.602 nan 8.240 nan 0.000 0.479 622 S N 1.962 117.706 115.700 0.073 0.000 2.515 622 S HA -0.040 4.154 4.470 -0.460 0.000 0.231 622 S C 2.140 176.779 174.600 0.066 0.000 0.987 622 S CA 0.747 58.976 58.200 0.048 0.000 0.936 622 S CB -0.793 62.432 63.200 0.041 0.000 0.766 622 S HN 0.764 nan 8.310 nan 0.000 0.528 623 S N 2.106 117.879 115.700 0.121 0.000 2.547 623 S HA 0.106 4.300 4.470 -0.460 0.000 0.235 623 S C 1.006 175.679 174.600 0.122 0.000 0.980 623 S CA 0.420 58.703 58.200 0.138 0.000 0.941 623 S CB -1.113 62.206 63.200 0.199 0.000 0.763 623 S HN 0.681 nan 8.310 nan 0.000 0.532 624 L N 0.384 121.638 121.223 0.052 0.000 3.737 624 L HA -0.185 3.879 4.340 -0.460 0.000 0.418 624 L C 1.627 178.485 176.870 -0.019 0.000 1.216 624 L CA 0.747 55.563 54.840 -0.040 0.000 0.915 624 L CB -2.691 39.359 42.059 -0.015 0.000 1.834 624 L HN 0.741 nan 8.230 nan 0.000 0.943 625 W N 0.095 121.405 121.300 0.017 0.000 2.381 625 W HA -0.131 4.253 4.660 -0.461 0.000 0.301 625 W C 1.787 178.321 176.519 0.025 0.000 1.205 625 W CA 1.241 58.597 57.345 0.018 0.000 1.285 625 W CB -0.705 28.758 29.460 0.005 0.000 1.133 625 W HN 0.231 nan 8.180 nan 0.000 0.521 626 K N 1.089 120.972 120.400 -0.862 0.000 2.044 626 K HA -0.206 3.838 4.320 -0.460 0.000 0.210 626 K C 1.534 177.994 176.600 -0.233 0.000 1.049 626 K CA 2.628 58.503 56.287 -0.686 0.000 0.927 626 K CB -0.351 31.620 32.500 -0.882 0.000 0.713 626 K HN 0.072 nan 8.250 nan 0.000 0.443 627 D N 0.060 120.343 120.400 -0.194 0.000 2.117 627 D HA -0.160 4.204 4.640 -0.460 0.000 0.198 627 D C 1.975 178.280 176.300 0.007 0.000 0.982 627 D CA 0.947 54.899 54.000 -0.079 0.000 0.828 627 D CB -0.009 40.749 40.800 -0.070 0.000 0.967 627 D HN 0.170 nan 8.370 nan 0.000 0.464 628 Q N 0.219 120.048 119.800 0.048 0.000 2.020 628 Q HA -0.120 3.944 4.340 -0.460 0.000 0.202 628 Q C 2.118 178.207 176.000 0.149 0.000 0.982 628 Q CA 1.706 57.575 55.803 0.110 0.000 0.838 628 Q CB -0.179 28.643 28.738 0.140 0.000 0.899 628 Q HN 0.287 nan 8.270 nan 0.000 0.423 629 A N 0.278 123.200 122.820 0.170 0.000 1.902 629 A HA -0.192 3.852 4.320 -0.460 0.000 0.217 629 A C 1.987 179.677 177.584 0.177 0.000 1.181 629 A CA 1.381 53.544 52.037 0.209 0.000 0.623 629 A CB -0.849 18.300 19.000 0.248 0.000 0.818 629 A HN 0.481 nan 8.150 nan 0.000 0.443 630 L N 0.104 121.388 121.223 0.102 0.000 2.013 630 L HA -0.169 3.895 4.340 -0.460 0.000 0.212 630 L C 2.431 179.355 176.870 0.090 0.000 1.073 630 L CA 2.223 57.106 54.840 0.073 0.000 0.753 630 L CB -0.599 41.462 42.059 0.002 0.000 0.890 630 L HN 0.182 nan 8.230 nan 0.000 0.432 631 V N -0.086 119.883 119.914 0.092 0.000 2.287 631 V HA -0.259 3.585 4.120 -0.460 0.000 0.248 631 V C 2.627 178.804 176.094 0.138 0.000 1.053 631 V CA 1.990 64.351 62.300 0.102 0.000 1.027 631 V CB -0.821 31.064 31.823 0.103 0.000 0.646 631 V HN 0.487 nan 8.190 nan 0.000 0.447 632 E N -0.067 120.251 120.200 0.196 0.000 2.110 632 E HA -0.161 3.912 4.350 -0.460 0.000 0.193 632 E C 2.196 178.920 176.600 0.206 0.000 0.988 632 E CA 1.263 57.821 56.400 0.264 0.000 0.804 632 E CB -0.340 29.559 29.700 0.330 0.000 0.745 632 E HN 0.578 nan 8.360 nan 0.000 0.458 633 I N 1.904 122.622 120.570 0.246 0.000 2.151 633 I HA -0.308 3.586 4.170 -0.460 0.000 0.243 633 I C 2.177 178.387 176.117 0.154 0.000 1.080 633 I CA 1.116 62.589 61.300 0.287 0.000 1.339 633 I CB -0.309 37.891 38.000 0.332 0.000 1.039 633 I HN 0.096 nan 8.210 nan 0.000 0.409 634 N N 0.541 119.302 118.700 0.101 0.000 2.331 634 N HA -0.061 4.403 4.740 -0.460 0.000 0.180 634 N C 1.977 177.498 175.510 0.019 0.000 1.019 634 N CA 1.091 54.163 53.050 0.038 0.000 0.881 634 N CB 0.052 38.543 38.487 0.007 0.000 0.972 634 N HN 0.355 nan 8.380 nan 0.000 0.435 635 I N 1.356 121.933 120.570 0.012 0.000 2.226 635 I HA -0.240 3.654 4.170 -0.460 0.000 0.245 635 I C 2.429 178.459 176.117 -0.145 0.000 1.100 635 I CA 0.804 62.062 61.300 -0.070 0.000 1.374 635 I CB -0.147 37.781 38.000 -0.120 0.000 1.057 635 I HN 0.065 nan 8.210 nan 0.000 0.413 636 A N 0.177 122.886 122.820 -0.186 0.000 1.873 636 A HA -0.137 3.907 4.320 -0.460 0.000 0.215 636 A C 2.418 180.010 177.584 0.014 0.000 1.186 636 A CA 1.545 53.437 52.037 -0.241 0.000 0.616 636 A CB -0.947 17.646 19.000 -0.677 0.000 0.823 636 A HN 0.209 nan 8.150 nan 0.000 0.442 637 V N 0.243 120.196 119.914 0.064 0.000 2.252 637 V HA -0.315 3.529 4.120 -0.460 0.000 0.249 637 V C 2.613 178.748 176.094 0.067 0.000 1.056 637 V CA 2.259 64.612 62.300 0.090 0.000 1.022 637 V CB -0.854 30.933 31.823 -0.060 0.000 0.641 637 V HN 0.578 nan 8.190 nan 0.000 0.445 638 L N -1.469 119.758 121.223 0.007 0.000 2.017 638 L HA -0.214 3.850 4.340 -0.460 0.000 0.208 638 L C 2.500 179.430 176.870 0.098 0.000 1.073 638 L CA 2.109 56.962 54.840 0.021 0.000 0.745 638 L CB -0.759 41.309 42.059 0.015 0.000 0.894 638 L HN 0.433 nan 8.230 nan 0.000 0.432 639 Y N 0.540 120.814 120.300 -0.043 0.000 2.165 639 Y HA -0.281 3.993 4.550 -0.460 0.000 0.286 639 Y C 2.729 178.632 175.900 0.005 0.000 1.155 639 Y CA 1.751 59.813 58.100 -0.064 0.000 1.164 639 Y CB -0.277 38.076 38.460 -0.179 0.000 0.978 639 Y HN 0.073 nan 8.280 nan 0.000 0.513 640 S N 0.180 115.880 115.700 -0.000 0.000 2.348 640 S HA -0.169 4.024 4.470 -0.460 0.000 0.221 640 S C 1.777 176.369 174.600 -0.013 0.000 1.033 640 S CA 1.537 59.713 58.200 -0.040 0.000 1.010 640 S CB -0.798 62.493 63.200 0.153 0.000 0.891 640 S HN 0.449 nan 8.310 nan 0.000 0.442 641 F N 2.029 121.936 119.950 -0.072 0.000 2.126 641 F HA -0.133 4.117 4.527 -0.461 0.000 0.299 641 F C 2.675 178.424 175.800 -0.085 0.000 1.096 641 F CA 1.220 59.195 58.000 -0.041 0.000 1.255 641 F CB -0.662 38.341 39.000 0.006 0.000 0.997 641 F HN 0.235 nan 8.300 nan 0.000 0.479 642 Q N -0.888 118.955 119.800 0.072 0.000 2.079 642 Q HA -0.151 3.912 4.340 -0.460 0.000 0.200 642 Q C 2.367 178.285 176.000 -0.137 0.000 0.974 642 Q CA 1.749 57.530 55.803 -0.036 0.000 0.840 642 Q CB -0.374 28.339 28.738 -0.042 0.000 0.898 642 Q HN 0.245 nan 8.270 nan 0.000 0.430 643 S N 0.879 116.412 115.700 -0.278 0.000 2.402 643 S HA -0.100 4.093 4.470 -0.460 0.000 0.229 643 S C 0.853 175.338 174.600 -0.192 0.000 1.021 643 S CA 1.077 59.085 58.200 -0.320 0.000 0.974 643 S CB -0.024 62.832 63.200 -0.573 0.000 0.800 643 S HN 0.303 nan 8.310 nan 0.000 0.484 644 D N 0.379 120.679 120.400 -0.168 0.000 2.328 644 D HA 0.175 4.538 4.640 -0.460 0.000 0.221 644 D C 0.232 176.467 176.300 -0.108 0.000 1.072 644 D CA 0.160 54.078 54.000 -0.136 0.000 0.850 644 D CB 0.010 40.708 40.800 -0.170 0.000 0.922 644 D HN -0.030 nan 8.370 nan 0.000 0.516 645 K N -0.374 119.973 120.400 -0.089 0.000 3.096 645 K HA -0.132 3.912 4.320 -0.460 0.000 0.266 645 K C -1.180 175.391 176.600 -0.048 0.000 1.043 645 K CA 0.170 56.419 56.287 -0.063 0.000 0.758 645 K CB -1.656 30.807 32.500 -0.061 0.000 1.260 645 K HN 0.012 nan 8.250 nan 0.000 0.481 646 V N 1.224 121.123 119.914 -0.025 0.000 2.384 646 V HA 0.266 4.110 4.120 -0.460 0.000 0.287 646 V C 0.665 176.849 176.094 0.151 0.000 1.020 646 V CA -0.766 61.549 62.300 0.025 0.000 0.850 646 V CB 1.855 33.615 31.823 -0.106 0.000 0.987 646 V HN 0.315 nan 8.190 nan 0.000 0.436 647 T N 6.599 121.196 114.554 0.070 0.000 2.849 647 T HA 0.292 4.366 4.350 -0.460 0.000 0.289 647 T C -0.239 174.538 174.700 0.128 0.000 1.010 647 T CA 1.073 63.145 62.100 -0.046 0.000 1.161 647 T CB -0.078 68.625 68.868 -0.275 0.000 0.989 647 T HN 0.572 nan 8.240 nan 0.000 0.523 648 I N 2.650 123.240 120.570 0.033 0.000 2.918 648 I HA 0.642 4.536 4.170 -0.460 0.000 0.301 648 I C -1.409 174.740 176.117 0.053 0.000 1.312 648 I CA -0.995 60.359 61.300 0.090 0.000 1.007 648 I CB 1.999 39.977 38.000 -0.036 0.000 1.281 648 I HN 0.427 nan 8.210 nan 0.000 0.440 649 V N 4.790 124.800 119.914 0.159 0.000 2.680 649 V HA 0.493 4.336 4.120 -0.460 0.000 0.309 649 V C -1.165 174.992 176.094 0.106 0.000 1.052 649 V CA -0.294 62.096 62.300 0.150 0.000 0.908 649 V CB 2.253 34.248 31.823 0.286 0.000 1.001 649 V HN 0.877 nan 8.190 nan 0.000 0.431 650 D N 3.560 124.006 120.400 0.076 0.000 2.329 650 D HA 0.211 4.574 4.640 -0.460 0.000 0.246 650 D C 1.242 177.565 176.300 0.038 0.000 1.111 650 D CA 0.011 54.051 54.000 0.066 0.000 0.941 650 D CB 0.550 41.364 40.800 0.023 0.000 1.169 650 D HN 0.733 nan 8.370 nan 0.000 0.441 651 H N 0.411 119.429 119.070 -0.087 0.000 2.456 651 H HA -0.169 4.111 4.556 -0.461 0.000 0.296 651 H C 0.982 176.213 175.328 -0.160 0.000 1.079 651 H CA 1.429 57.387 56.048 -0.150 0.000 1.322 651 H CB -0.658 28.962 29.762 -0.236 0.000 1.388 651 H HN 0.541 nan 8.280 nan 0.000 0.538 652 H N 0.703 119.554 119.070 -0.366 0.000 2.299 652 H HA -0.084 4.196 4.556 -0.460 0.000 0.302 652 H C 2.513 177.818 175.328 -0.037 0.000 1.078 652 H CA 1.533 57.473 56.048 -0.180 0.000 1.323 652 H CB -0.237 29.396 29.762 -0.214 0.000 1.381 652 H HN 0.432 nan 8.280 nan 0.000 0.498 653 S N 0.605 116.359 115.700 0.089 0.000 2.368 653 S HA -0.104 4.089 4.470 -0.460 0.000 0.225 653 S C 2.416 177.090 174.600 0.124 0.000 1.030 653 S CA 1.144 59.403 58.200 0.098 0.000 0.999 653 S CB -0.268 62.981 63.200 0.082 0.000 0.844 653 S HN 0.454 nan 8.310 nan 0.000 0.459 654 A N 0.995 123.890 122.820 0.125 0.000 1.898 654 A HA -0.040 4.004 4.320 -0.460 0.000 0.216 654 A C 2.510 180.202 177.584 0.179 0.000 1.181 654 A CA 2.289 54.422 52.037 0.160 0.000 0.620 654 A CB -1.650 17.438 19.000 0.145 0.000 0.819 654 A HN 0.791 nan 8.150 nan 0.000 0.442 655 T N -2.076 112.564 114.554 0.144 0.000 2.777 655 T HA -0.159 3.914 4.350 -0.460 0.000 0.266 655 T C 1.773 176.608 174.700 0.226 0.000 1.040 655 T CA 1.402 63.613 62.100 0.185 0.000 1.141 655 T CB -0.422 68.519 68.868 0.122 0.000 0.868 655 T HN 0.564 nan 8.240 nan 0.000 0.444 656 E N 1.161 121.465 120.200 0.172 0.000 2.070 656 E HA -0.185 3.888 4.350 -0.460 0.000 0.197 656 E C 2.420 179.115 176.600 0.158 0.000 1.004 656 E CA 1.597 58.087 56.400 0.151 0.000 0.805 656 E CB -0.322 29.448 29.700 0.117 0.000 0.744 656 E HN 0.543 nan 8.360 nan 0.000 0.451 657 S N 0.063 115.868 115.700 0.174 0.000 2.370 657 S HA -0.161 4.033 4.470 -0.460 0.000 0.226 657 S C 1.501 176.239 174.600 0.229 0.000 1.033 657 S CA 1.174 59.481 58.200 0.179 0.000 1.011 657 S CB -0.443 62.868 63.200 0.186 0.000 0.852 657 S HN 0.386 nan 8.310 nan 0.000 0.457 658 F N 2.203 122.234 119.950 0.134 0.000 2.234 658 F HA -0.061 4.189 4.527 -0.460 0.000 0.299 658 F C 1.746 177.646 175.800 0.167 0.000 1.087 658 F CA 0.870 58.970 58.000 0.167 0.000 1.340 658 F CB -0.195 38.886 39.000 0.135 0.000 1.031 658 F HN 0.099 nan 8.300 nan 0.000 0.500 659 I N 0.447 121.062 120.570 0.075 0.000 2.202 659 I HA -0.272 3.622 4.170 -0.460 0.000 0.242 659 I C 2.311 178.392 176.117 -0.060 0.000 1.091 659 I CA 1.327 62.613 61.300 -0.024 0.000 1.368 659 I CB -1.367 36.683 38.000 0.083 0.000 1.058 659 I HN 0.142 nan 8.210 nan 0.000 0.410 660 K N -0.147 120.260 120.400 0.013 0.000 2.034 660 K HA -0.296 3.748 4.320 -0.460 0.000 0.214 660 K C 2.278 178.881 176.600 0.006 0.000 1.051 660 K CA 2.060 58.361 56.287 0.022 0.000 0.931 660 K CB -0.377 32.161 32.500 0.063 0.000 0.715 660 K HN 0.291 nan 8.250 nan 0.000 0.446 661 H N 0.340 119.347 119.070 -0.105 0.000 2.319 661 H HA -0.064 4.216 4.556 -0.460 0.000 0.299 661 H C 1.960 177.158 175.328 -0.218 0.000 1.092 661 H CA 2.096 58.062 56.048 -0.137 0.000 1.302 661 H CB -0.087 29.606 29.762 -0.114 0.000 1.373 661 H HN 0.107 nan 8.280 nan 0.000 0.497 662 M N 0.054 119.335 119.600 -0.532 0.000 2.082 662 M HA -0.211 3.992 4.480 -0.460 0.000 0.258 662 M C 2.165 178.406 176.300 -0.098 0.000 1.069 662 M CA 2.261 57.324 55.300 -0.396 0.000 1.102 662 M CB -0.201 32.194 32.600 -0.343 0.000 1.336 662 M HN 0.460 nan 8.290 nan 0.000 0.404 663 E N -0.144 120.005 120.200 -0.085 0.000 2.110 663 E HA -0.172 3.901 4.350 -0.460 0.000 0.193 663 E C 1.695 178.296 176.600 0.002 0.000 0.988 663 E CA 1.019 57.413 56.400 -0.010 0.000 0.804 663 E CB -0.220 29.465 29.700 -0.026 0.000 0.745 663 E HN 0.529 nan 8.360 nan 0.000 0.458 664 N N 1.094 119.765 118.700 -0.048 0.000 2.084 664 N HA -0.154 4.310 4.740 -0.460 0.000 0.190 664 N C 1.664 177.134 175.510 -0.068 0.000 1.030 664 N CA 0.955 53.987 53.050 -0.030 0.000 0.849 664 N CB -0.185 38.310 38.487 0.012 0.000 1.012 664 N HN 0.184 nan 8.380 nan 0.000 0.423 665 E N 0.400 120.480 120.200 -0.198 0.000 2.110 665 E HA -0.142 3.931 4.350 -0.460 0.000 0.193 665 E C 1.939 178.413 176.600 -0.210 0.000 0.988 665 E CA 0.749 56.993 56.400 -0.259 0.000 0.804 665 E CB -0.427 28.994 29.700 -0.465 0.000 0.745 665 E HN 0.487 nan 8.360 nan 0.000 0.458 666 Y N 1.457 121.684 120.300 -0.122 0.000 2.114 666 Y HA -0.210 4.064 4.550 -0.460 0.000 0.284 666 Y C 2.699 178.578 175.900 -0.036 0.000 1.143 666 Y CA 2.168 60.234 58.100 -0.057 0.000 1.135 666 Y CB -0.198 38.235 38.460 -0.044 0.000 0.980 666 Y HN 0.090 nan 8.280 nan 0.000 0.499 667 R N -1.500 119.057 120.500 0.095 0.000 2.148 667 R HA -0.053 4.011 4.340 -0.460 0.000 0.223 667 R C 1.822 178.132 176.300 0.017 0.000 1.088 667 R CA 1.654 57.786 56.100 0.054 0.000 0.985 667 R CB -1.107 29.218 30.300 0.042 0.000 0.880 667 R HN 0.275 nan 8.270 nan 0.000 0.451 668 C N -0.254 119.043 119.300 -0.005 0.000 2.518 668 C HA 0.293 4.477 4.460 -0.460 0.000 0.283 668 C C 2.490 177.461 174.990 -0.031 0.000 1.351 668 C CA 0.098 59.111 59.018 -0.007 0.000 1.745 668 C CB -0.376 27.371 27.740 0.012 0.000 2.107 668 C HN 0.533 nan 8.230 nan 0.000 0.502 669 R N -0.326 120.128 120.500 -0.078 0.000 2.344 669 R HA 0.228 4.291 4.340 -0.460 0.000 0.209 669 R C 1.296 177.521 176.300 -0.126 0.000 0.886 669 R CA 0.912 56.950 56.100 -0.103 0.000 1.040 669 R CB 0.399 30.609 30.300 -0.149 0.000 1.114 669 R HN 0.503 nan 8.270 nan 0.000 0.547 670 G N -0.186 108.530 108.800 -0.139 0.000 2.141 670 G HA2 -0.148 3.536 3.960 -0.460 0.000 0.231 670 G HA3 -0.148 3.536 3.960 -0.460 0.000 0.231 670 G C 0.133 174.841 174.900 -0.321 0.000 0.984 670 G CA -0.008 45.013 45.100 -0.132 0.000 0.660 670 G HN 0.798 nan 8.290 nan 0.000 0.525 671 G N -2.302 106.107 108.800 -0.653 0.000 2.356 671 G HA2 0.535 4.219 3.960 -0.460 0.000 0.300 671 G HA3 0.535 4.219 3.960 -0.460 0.000 0.300 671 G C -0.796 173.672 174.900 -0.720 0.000 1.331 671 G CA 0.535 44.931 45.100 -1.173 0.000 0.905 671 G HN 1.983 nan 8.290 nan 0.000 0.587 672 C N 2.041 121.046 119.300 -0.492 0.000 2.968 672 C HA 0.660 4.844 4.460 -0.460 0.000 0.389 672 C C -2.616 172.295 174.990 -0.132 0.000 1.068 672 C CA -1.011 57.867 59.018 -0.233 0.000 1.272 672 C CB 0.915 28.521 27.740 -0.223 0.000 1.711 672 C HN 0.732 nan 8.230 nan 0.000 0.501 673 P HA 0.447 nan 4.420 nan 0.000 0.271 673 P C -0.642 176.543 177.300 -0.191 0.000 1.216 673 P CA 0.514 63.206 63.100 -0.681 0.000 0.771 673 P CB 1.253 32.359 31.700 -0.991 0.000 0.864 674 A N 2.206 124.984 122.820 -0.071 0.000 2.517 674 A HA 0.415 4.458 4.320 -0.460 0.000 0.297 674 A C -1.275 176.368 177.584 0.098 0.000 1.050 674 A CA -0.537 51.565 52.037 0.108 0.000 0.694 674 A CB 1.269 20.472 19.000 0.339 0.000 1.277 674 A HN 0.457 nan 8.150 nan 0.000 0.400 675 D N 1.984 122.429 120.400 0.075 0.000 2.454 675 D HA 0.163 4.527 4.640 -0.460 0.000 0.225 675 D C 0.704 177.144 176.300 0.234 0.000 1.081 675 D CA -0.493 53.575 54.000 0.113 0.000 0.864 675 D CB 0.439 41.226 40.800 -0.021 0.000 1.040 675 D HN 0.608 nan 8.370 nan 0.000 0.517 676 W N 4.063 125.408 121.300 0.075 0.000 2.363 676 W HA -0.207 4.177 4.660 -0.460 0.000 0.296 676 W C 1.542 178.111 176.519 0.084 0.000 1.212 676 W CA 0.899 58.283 57.345 0.064 0.000 1.260 676 W CB 0.144 29.619 29.460 0.024 0.000 1.131 676 W HN 0.294 nan 8.180 nan 0.000 0.530 677 V N -0.110 120.143 119.914 0.565 0.000 2.568 677 V HA -0.309 3.534 4.120 -0.460 0.000 0.253 677 V C 1.443 177.683 176.094 0.244 0.000 1.072 677 V CA 2.035 64.608 62.300 0.454 0.000 1.084 677 V CB -0.858 31.226 31.823 0.435 0.000 0.676 677 V HN 0.318 nan 8.190 nan 0.000 0.469 678 W N -1.626 119.665 121.300 -0.015 0.000 2.683 678 W HA 0.269 4.652 4.660 -0.462 0.000 0.267 678 W C 2.138 178.562 176.519 -0.158 0.000 1.243 678 W CA -0.188 57.114 57.345 -0.072 0.000 1.380 678 W CB -0.149 29.284 29.460 -0.046 0.000 1.063 678 W HN 0.063 nan 8.180 nan 0.000 0.599 679 I N 0.061 120.627 120.570 -0.007 0.000 2.353 679 I HA -0.082 3.812 4.170 -0.460 0.000 0.248 679 I C 0.652 176.598 176.117 -0.285 0.000 1.119 679 I CA 0.842 62.014 61.300 -0.213 0.000 1.417 679 I CB -1.572 36.240 38.000 -0.313 0.000 1.078 679 I HN -0.402 nan 8.210 nan 0.000 0.421 680 V N 3.859 123.509 119.914 -0.439 0.000 2.521 680 V HA 0.092 3.936 4.120 -0.460 0.000 0.286 680 V C -1.891 174.038 176.094 -0.274 0.000 1.034 680 V CA -1.049 60.969 62.300 -0.470 0.000 1.045 680 V CB 0.192 31.474 31.823 -0.902 0.000 0.974 680 V HN 0.117 nan 8.190 nan 0.000 0.480 681 P HA 0.129 nan 4.420 nan 0.000 0.269 681 P C -1.907 175.282 177.300 -0.185 0.000 1.215 681 P CA -1.021 61.972 63.100 -0.177 0.000 0.780 681 P CB 0.116 31.722 31.700 -0.157 0.000 0.898 682 P HA 0.042 nan 4.420 nan 0.000 0.245 682 P C -0.128 177.070 177.300 -0.170 0.000 1.212 682 P CA 0.931 63.926 63.100 -0.175 0.000 0.774 682 P CB 0.026 31.615 31.700 -0.185 0.000 0.999 683 M N -4.232 115.237 119.600 -0.219 0.000 2.501 683 M HA 0.558 4.762 4.480 -0.460 0.000 0.293 683 M C -0.224 175.983 176.300 -0.155 0.000 1.192 683 M CA -0.584 54.599 55.300 -0.194 0.000 0.886 683 M CB 2.093 34.551 32.600 -0.237 0.000 1.710 683 M HN -0.358 nan 8.290 nan 0.000 0.457 684 S N 0.951 116.604 115.700 -0.078 0.000 3.587 684 S HA -0.182 4.012 4.470 -0.460 0.000 0.337 684 S C 1.153 175.729 174.600 -0.039 0.000 1.119 684 S CA 0.849 59.036 58.200 -0.021 0.000 0.976 684 S CB -1.968 61.284 63.200 0.087 0.000 0.922 684 S HN 1.246 nan 8.310 nan 0.000 0.503 685 G N 2.291 111.045 108.800 -0.077 0.000 2.681 685 G HA2 -0.377 3.306 3.960 -0.460 0.000 0.220 685 G HA3 -0.377 3.306 3.960 -0.460 0.000 0.220 685 G C 1.474 176.280 174.900 -0.156 0.000 1.210 685 G CA 1.788 46.856 45.100 -0.052 0.000 0.783 685 G HN 1.347 nan 8.290 nan 0.000 0.609 686 S N 0.701 116.054 115.700 -0.578 0.000 2.522 686 S HA 0.052 4.246 4.470 -0.460 0.000 0.227 686 S C 2.230 176.794 174.600 -0.060 0.000 0.986 686 S CA 0.991 58.696 58.200 -0.825 0.000 0.929 686 S CB -0.353 62.087 63.200 -1.268 0.000 0.769 686 S HN 0.791 nan 8.310 nan 0.000 0.529 687 I N 0.713 121.292 120.570 0.014 0.000 3.578 687 I HA 0.165 4.058 4.170 -0.460 0.000 0.295 687 I C 0.690 176.937 176.117 0.217 0.000 1.280 687 I CA 0.051 61.436 61.300 0.142 0.000 1.347 687 I CB -0.782 37.296 38.000 0.130 0.000 1.051 687 I HN 0.237 nan 8.210 nan 0.000 0.460 688 T N -0.651 114.022 114.554 0.199 0.000 2.909 688 T HA 0.389 4.463 4.350 -0.460 0.000 0.289 688 T C -1.405 173.464 174.700 0.282 0.000 1.005 688 T CA -1.756 60.469 62.100 0.208 0.000 1.084 688 T CB 1.305 70.242 68.868 0.115 0.000 0.975 688 T HN -0.012 nan 8.240 nan 0.000 0.509 689 P HA -0.046 nan 4.420 nan 0.000 0.223 689 P C 1.836 179.339 177.300 0.339 0.000 1.151 689 P CA 0.752 64.040 63.100 0.312 0.000 0.787 689 P CB -0.384 31.442 31.700 0.210 0.000 0.788 690 V N -3.416 116.645 119.914 0.245 0.000 2.568 690 V HA -0.232 3.612 4.120 -0.460 0.000 0.253 690 V C 2.311 178.479 176.094 0.123 0.000 1.072 690 V CA 1.378 63.782 62.300 0.173 0.000 1.084 690 V CB -2.298 29.553 31.823 0.047 0.000 0.676 690 V HN -0.106 nan 8.190 nan 0.000 0.469 691 F N 1.653 121.597 119.950 -0.010 0.000 2.161 691 F HA -0.168 4.083 4.527 -0.461 0.000 0.300 691 F C 2.477 178.442 175.800 0.275 0.000 1.089 691 F CA 2.344 60.349 58.000 0.008 0.000 1.282 691 F CB -0.250 38.634 39.000 -0.193 0.000 1.010 691 F HN 0.283 nan 8.300 nan 0.000 0.485 692 H N -1.416 117.972 119.070 0.530 0.000 2.553 692 H HA 0.100 4.380 4.556 -0.460 0.000 0.265 692 H C 0.413 175.987 175.328 0.411 0.000 0.964 692 H CA 0.189 56.512 56.048 0.459 0.000 1.156 692 H CB -0.065 29.949 29.762 0.420 0.000 1.411 692 H HN 0.220 nan 8.280 nan 0.000 0.558 693 Q N 2.301 122.384 119.800 0.471 0.000 2.314 693 Q HA 0.107 4.171 4.340 -0.460 0.000 0.257 693 Q C -0.508 175.730 176.000 0.397 0.000 0.975 693 Q CA -0.223 55.799 55.803 0.365 0.000 0.933 693 Q CB 0.523 29.446 28.738 0.308 0.000 1.195 693 Q HN 0.243 nan 8.270 nan 0.000 0.426 694 E N 3.527 123.903 120.200 0.292 0.000 2.398 694 E HA 0.199 4.273 4.350 -0.460 0.000 0.263 694 E C -0.526 176.209 176.600 0.225 0.000 1.046 694 E CA 0.386 56.918 56.400 0.220 0.000 0.908 694 E CB 0.722 30.526 29.700 0.174 0.000 0.963 694 E HN 0.601 nan 8.360 nan 0.000 0.431 695 M N 2.349 122.089 119.600 0.235 0.000 2.501 695 M HA 0.374 4.578 4.480 -0.460 0.000 0.293 695 M C -1.101 175.319 176.300 0.201 0.000 1.192 695 M CA -0.612 54.842 55.300 0.256 0.000 0.886 695 M CB 1.812 34.614 32.600 0.336 0.000 1.710 695 M HN 0.224 nan 8.290 nan 0.000 0.457 696 L N 1.926 123.286 121.223 0.228 0.000 2.296 696 L HA 0.499 4.563 4.340 -0.460 0.000 0.286 696 L C -0.355 176.613 176.870 0.163 0.000 1.023 696 L CA -0.381 54.597 54.840 0.230 0.000 0.812 696 L CB 1.380 43.641 42.059 0.336 0.000 1.223 696 L HN 0.706 nan 8.230 nan 0.000 0.421 697 N N 3.068 121.846 118.700 0.131 0.000 2.408 697 N HA 0.518 4.982 4.740 -0.460 0.000 0.280 697 N C -1.687 173.888 175.510 0.108 0.000 1.002 697 N CA -0.408 52.648 53.050 0.010 0.000 0.907 697 N CB 1.195 39.699 38.487 0.027 0.000 1.161 697 N HN 0.482 nan 8.380 nan 0.000 0.488 698 Y N 0.120 120.440 120.300 0.034 0.000 2.656 698 Y HA 0.469 4.743 4.550 -0.460 0.000 0.334 698 Y C -1.272 174.638 175.900 0.016 0.000 1.179 698 Y CA -1.342 56.775 58.100 0.027 0.000 1.050 698 Y CB 0.816 39.306 38.460 0.049 0.000 1.308 698 Y HN 0.187 nan 8.280 nan 0.000 0.456 699 R N 2.699 123.308 120.500 0.182 0.000 2.215 699 R HA 0.563 4.627 4.340 -0.460 0.000 0.337 699 R C -1.260 175.111 176.300 0.118 0.000 1.010 699 R CA -0.534 55.618 56.100 0.087 0.000 0.871 699 R CB 1.068 31.402 30.300 0.056 0.000 1.134 699 R HN 0.683 nan 8.270 nan 0.000 0.477 700 L N 0.989 122.262 121.223 0.083 0.000 2.352 700 L HA 0.536 4.600 4.340 -0.460 0.000 0.269 700 L C 0.534 177.428 176.870 0.040 0.000 1.034 700 L CA -0.685 54.204 54.840 0.081 0.000 0.806 700 L CB 2.003 44.110 42.059 0.081 0.000 1.244 700 L HN 0.390 nan 8.230 nan 0.000 0.447 701 T N 1.160 115.743 114.554 0.049 0.000 2.876 701 T HA 0.481 4.554 4.350 -0.460 0.000 0.289 701 T C -2.589 172.160 174.700 0.081 0.000 1.014 701 T CA -1.411 60.711 62.100 0.037 0.000 0.986 701 T CB 2.044 70.936 68.868 0.040 0.000 1.021 701 T HN 0.236 nan 8.240 nan 0.000 0.458 702 P HA 0.248 nan 4.420 nan 0.000 0.267 702 P C -1.153 176.077 177.300 -0.117 0.000 1.200 702 P CA -0.164 62.900 63.100 -0.060 0.000 0.772 702 P CB 0.452 32.097 31.700 -0.091 0.000 0.855 703 S N 0.482 116.068 115.700 -0.189 0.000 2.579 703 S HA 0.670 4.864 4.470 -0.460 0.000 0.272 703 S C -1.189 173.231 174.600 -0.301 0.000 1.141 703 S CA -0.831 57.264 58.200 -0.175 0.000 0.843 703 S CB 0.857 64.026 63.200 -0.052 0.000 1.122 703 S HN 0.140 nan 8.310 nan 0.000 0.468 704 F N 1.313 121.256 119.950 -0.012 0.000 2.420 704 F HA 0.547 4.796 4.527 -0.462 0.000 0.342 704 F C 0.807 176.623 175.800 0.027 0.000 1.113 704 F CA -0.320 57.687 58.000 0.011 0.000 1.059 704 F CB 1.334 40.327 39.000 -0.011 0.000 1.128 704 F HN 0.490 nan 8.300 nan 0.000 0.475 705 E N 2.392 122.726 120.200 0.224 0.000 2.288 705 E HA 0.147 4.220 4.350 -0.460 0.000 0.268 705 E C -1.452 175.255 176.600 0.178 0.000 0.885 705 E CA -0.974 55.520 56.400 0.157 0.000 0.767 705 E CB 2.669 32.425 29.700 0.094 0.000 1.220 705 E HN 0.587 nan 8.360 nan 0.000 0.427 706 Y N 2.153 122.478 120.300 0.041 0.000 2.379 706 Y HA 0.062 4.337 4.550 -0.458 0.000 0.337 706 Y C 0.047 175.948 175.900 0.003 0.000 1.238 706 Y CA 0.179 58.293 58.100 0.024 0.000 1.405 706 Y CB 0.766 39.231 38.460 0.008 0.000 1.310 706 Y HN 0.375 nan 8.280 nan 0.000 0.569 707 Q N 5.681 125.073 119.800 -0.680 0.000 2.423 707 Q HA 0.556 4.620 4.340 -0.460 0.000 0.278 707 Q C -3.010 172.603 176.000 -0.644 0.000 1.097 707 Q CA -2.597 52.940 55.803 -0.444 0.000 0.809 707 Q CB 2.217 30.806 28.738 -0.249 0.000 1.391 707 Q HN 0.387 nan 8.270 nan 0.000 0.428 708 P HA 0.020 nan 4.420 nan 0.000 0.271 708 P C -0.666 176.332 177.300 -0.505 0.000 1.216 708 P CA -0.036 62.881 63.100 -0.306 0.000 0.771 708 P CB 0.406 31.998 31.700 -0.180 0.000 0.864 709 D N 5.243 125.262 120.400 -0.636 0.000 2.752 709 D HA -0.097 4.267 4.640 -0.460 0.000 0.225 709 D C -0.954 174.660 176.300 -1.144 0.000 1.104 709 D CA -0.300 53.040 54.000 -1.101 0.000 0.832 709 D CB 0.151 39.992 40.800 -1.599 0.000 1.161 709 D HN 0.324 nan 8.370 nan 0.000 0.505 710 P HA -0.140 nan 4.420 nan 0.000 0.220 710 P C 1.448 178.248 177.300 -0.833 0.000 1.148 710 P CA 1.079 63.621 63.100 -0.930 0.000 0.803 710 P CB -0.130 30.803 31.700 -1.278 0.000 0.782 711 W N 0.684 121.491 121.300 -0.823 0.000 2.465 711 W HA 0.028 4.408 4.660 -0.466 0.000 0.268 711 W C 1.502 177.919 176.519 -0.171 0.000 1.242 711 W CA 0.438 57.498 57.345 -0.475 0.000 1.248 711 W CB -2.294 26.983 29.460 -0.304 0.000 1.118 711 W HN -0.177 nan 8.180 nan 0.000 0.587 712 N N 0.735 119.259 118.700 -0.294 0.000 2.223 712 N HA -0.110 4.353 4.740 -0.460 0.000 0.185 712 N C 1.103 176.573 175.510 -0.066 0.000 1.016 712 N CA 2.457 55.431 53.050 -0.127 0.000 0.863 712 N CB -0.694 37.658 38.487 -0.225 0.000 0.983 712 N HN 0.431 nan 8.380 nan 0.000 0.429 713 T N -3.077 111.415 114.554 -0.103 0.000 3.252 713 T HA 0.150 4.224 4.350 -0.460 0.000 0.286 713 T C -0.205 174.547 174.700 0.085 0.000 1.013 713 T CA -0.497 61.585 62.100 -0.030 0.000 0.914 713 T CB -0.157 68.663 68.868 -0.079 0.000 1.131 713 T HN 0.089 nan 8.240 nan 0.000 0.529 714 H N 1.637 120.735 119.070 0.048 0.000 2.499 714 H HA 0.619 4.901 4.556 -0.457 0.000 0.340 714 H C -0.436 175.016 175.328 0.207 0.000 1.148 714 H CA -0.915 55.238 56.048 0.175 0.000 1.215 714 H CB 1.589 31.572 29.762 0.369 0.000 1.529 714 H HN 0.130 nan 8.280 nan 0.000 0.510 715 V N 3.298 122.916 119.914 -0.492 0.000 2.368 715 V HA 0.181 4.025 4.120 -0.460 0.000 0.266 715 V C 0.103 175.959 176.094 -0.396 0.000 1.045 715 V CA -0.989 61.127 62.300 -0.306 0.000 0.899 715 V CB -0.417 31.309 31.823 -0.162 0.000 1.006 715 V HN 0.681 nan 8.190 nan 0.000 0.470 716 W N 0.000 121.207 121.300 -0.155 0.000 2.388 716 W HA 0.000 4.381 4.660 -0.466 0.000 0.303 716 W CA 0.000 57.379 57.345 0.056 0.000 1.226 716 W CB 0.000 29.544 29.460 0.141 0.000 1.126 716 W HN 0.000 nan 8.180 nan 0.000 0.535