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 3jx0_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 MGTEIGVRNY 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 0.000 176.491 176.300 0.318 0.000 0.893 299 R CA 0.000 56.251 56.100 0.251 0.000 0.921 299 R CB 0.000 30.432 30.300 0.220 0.000 0.687 300 F N 2.061 122.077 119.950 0.110 0.000 2.420 300 F HA 0.539 3.983 4.527 -1.805 0.000 0.342 300 F C -0.014 175.840 175.800 0.090 0.000 1.113 300 F CA -0.590 57.496 58.000 0.143 0.000 1.059 300 F CB 1.394 40.434 39.000 0.066 0.000 1.128 300 F HN -0.134 nan 8.300 nan 0.000 0.475 301 L N 3.377 124.729 121.223 0.215 0.000 2.365 301 L HA 0.505 3.762 4.340 -1.805 0.000 0.273 301 L C -0.436 176.490 176.870 0.092 0.000 1.000 301 L CA -0.931 53.944 54.840 0.059 0.000 0.819 301 L CB 2.151 44.112 42.059 -0.162 0.000 1.284 301 L HN 0.512 nan 8.230 nan 0.000 0.418 302 K N 1.622 122.058 120.400 0.060 0.000 2.143 302 K HA 0.622 3.859 4.320 -1.805 0.000 0.272 302 K C -1.115 175.495 176.600 0.017 0.000 1.001 302 K CA -0.512 55.797 56.287 0.038 0.000 0.915 302 K CB 2.264 34.771 32.500 0.011 0.000 1.047 302 K HN 0.199 nan 8.250 nan 0.000 0.458 303 V N 3.338 123.236 119.914 -0.027 0.000 2.531 303 V HA 0.293 3.330 4.120 -1.805 0.000 0.301 303 V C -0.880 175.146 176.094 -0.113 0.000 1.034 303 V CA -0.720 61.554 62.300 -0.044 0.000 0.865 303 V CB 1.742 33.538 31.823 -0.045 0.000 0.995 303 V HN 0.653 nan 8.190 nan 0.000 0.424 304 K N 4.564 124.907 120.400 -0.095 0.000 2.207 304 K HA 0.449 3.685 4.320 -1.805 0.000 0.255 304 K C -0.505 175.988 176.600 -0.179 0.000 0.941 304 K CA -0.686 55.454 56.287 -0.245 0.000 0.825 304 K CB 1.267 33.461 32.500 -0.511 0.000 1.119 304 K HN 0.665 nan 8.250 nan 0.000 0.430 305 N N 4.020 122.608 118.700 -0.186 0.000 2.437 305 N HA 0.087 3.744 4.740 -1.805 0.000 0.259 305 N C -0.262 175.199 175.510 -0.083 0.000 0.983 305 N CA -0.302 52.737 53.050 -0.017 0.000 0.937 305 N CB 0.484 38.986 38.487 0.024 0.000 1.122 305 N HN 0.680 nan 8.380 nan 0.000 0.499 306 W N 2.006 123.385 121.300 0.132 0.000 2.800 306 W HA 0.117 3.694 4.660 -1.806 0.000 0.249 306 W C 2.055 178.631 176.519 0.096 0.000 1.294 306 W CA -0.064 57.353 57.345 0.121 0.000 1.402 306 W CB 0.355 29.910 29.460 0.157 0.000 1.126 306 W HN 0.651 nan 8.180 nan 0.000 0.652 307 E N -0.144 120.196 120.200 0.233 0.000 2.140 307 E HA -0.118 3.149 4.350 -1.805 0.000 0.191 307 E C 1.778 178.393 176.600 0.024 0.000 0.973 307 E CA 1.678 58.108 56.400 0.050 0.000 0.829 307 E CB 0.081 29.717 29.700 -0.108 0.000 0.781 307 E HN 0.218 nan 8.360 nan 0.000 0.466 308 T N -2.543 112.022 114.554 0.019 0.000 3.054 308 T HA 0.109 3.376 4.350 -1.805 0.000 0.255 308 T C 0.246 174.915 174.700 -0.051 0.000 1.035 308 T CA 0.323 62.415 62.100 -0.014 0.000 0.941 308 T CB 0.240 69.102 68.868 -0.010 0.000 1.026 308 T HN -0.006 nan 8.240 nan 0.000 0.533 309 D N 0.370 120.715 120.400 -0.092 0.000 3.059 309 D HA -0.127 3.430 4.640 -1.805 0.000 0.222 309 D C -0.152 176.049 176.300 -0.165 0.000 1.185 309 D CA 0.503 54.402 54.000 -0.170 0.000 0.904 309 D CB -1.925 38.799 40.800 -0.126 0.000 1.122 309 D HN 0.446 nan 8.370 nan 0.000 0.410 310 V N 0.853 120.689 119.914 -0.130 0.000 2.521 310 V HA 0.164 3.201 4.120 -1.805 0.000 0.286 310 V C 0.819 176.816 176.094 -0.163 0.000 1.034 310 V CA -0.179 62.048 62.300 -0.122 0.000 1.045 310 V CB 1.599 33.369 31.823 -0.089 0.000 0.974 310 V HN -0.060 nan 8.190 nan 0.000 0.480 311 V N 7.431 127.253 119.914 -0.153 0.000 2.417 311 V HA 0.496 3.533 4.120 -1.805 0.000 0.291 311 V C -0.106 175.901 176.094 -0.145 0.000 1.024 311 V CA -0.490 61.714 62.300 -0.159 0.000 0.861 311 V CB 1.512 33.251 31.823 -0.140 0.000 0.985 311 V HN 0.619 nan 8.190 nan 0.000 0.436 312 L N 3.605 124.705 121.223 -0.205 0.000 2.334 312 L HA 0.664 3.921 4.340 -1.805 0.000 0.273 312 L C 0.140 176.969 176.870 -0.070 0.000 1.013 312 L CA -0.410 54.293 54.840 -0.229 0.000 0.816 312 L CB 2.284 43.934 42.059 -0.681 0.000 1.278 312 L HN 0.526 nan 8.230 nan 0.000 0.431 313 T N 0.239 114.865 114.554 0.121 0.000 2.771 313 T HA 0.184 3.451 4.350 -1.805 0.000 0.281 313 T C -0.679 174.251 174.700 0.384 0.000 0.982 313 T CA -0.436 61.792 62.100 0.215 0.000 0.978 313 T CB 1.195 70.169 68.868 0.178 0.000 0.930 313 T HN 0.441 nan 8.240 nan 0.000 0.447 314 D N 2.364 122.983 120.400 0.366 0.000 2.274 314 D HA 0.203 3.760 4.640 -1.805 0.000 0.239 314 D C 0.840 177.239 176.300 0.164 0.000 1.104 314 D CA -0.296 53.883 54.000 0.299 0.000 0.840 314 D CB 1.487 42.485 40.800 0.330 0.000 1.100 314 D HN 0.636 nan 8.370 nan 0.000 0.477 315 T N 0.987 115.531 114.554 -0.016 0.000 2.969 315 T HA 0.063 3.330 4.350 -1.805 0.000 0.250 315 T C 2.064 176.540 174.700 -0.373 0.000 1.021 315 T CA -0.283 61.658 62.100 -0.266 0.000 1.003 315 T CB 0.102 68.831 68.868 -0.232 0.000 1.040 315 T HN 0.330 nan 8.240 nan 0.000 0.492 316 L N 2.289 123.374 121.223 -0.230 0.000 2.131 316 L HA -0.145 3.111 4.340 -1.805 0.000 0.210 316 L C 3.069 179.735 176.870 -0.339 0.000 1.092 316 L CA 2.041 56.760 54.840 -0.202 0.000 0.759 316 L CB -0.564 41.462 42.059 -0.055 0.000 0.903 316 L HN 0.593 nan 8.230 nan 0.000 0.435 317 H N -0.402 118.260 119.070 -0.680 0.000 2.489 317 H HA -0.193 3.279 4.556 -1.806 0.000 0.295 317 H C 1.927 176.938 175.328 -0.528 0.000 1.082 317 H CA 1.078 56.454 56.048 -1.120 0.000 1.295 317 H CB -0.664 28.337 29.762 -1.269 0.000 1.380 317 H HN 0.393 nan 8.280 nan 0.000 0.548 318 L N 0.429 121.040 121.223 -1.021 0.000 2.465 318 L HA -0.047 3.209 4.340 -1.805 0.000 0.224 318 L C 2.122 178.784 176.870 -0.346 0.000 1.145 318 L CA 0.854 55.296 54.840 -0.662 0.000 0.834 318 L CB -0.105 41.534 42.059 -0.699 0.000 0.944 318 L HN 0.182 nan 8.230 nan 0.000 0.451 319 K N -0.333 119.896 120.400 -0.284 0.000 2.393 319 K HA 0.045 3.282 4.320 -1.805 0.000 0.193 319 K C 1.010 177.568 176.600 -0.071 0.000 1.026 319 K CA -0.028 56.172 56.287 -0.146 0.000 1.064 319 K CB 0.258 32.692 32.500 -0.111 0.000 0.833 319 K HN 0.214 nan 8.250 nan 0.000 0.521 320 S N 0.384 116.043 115.700 -0.068 0.000 2.562 320 S HA 0.044 3.431 4.470 -1.805 0.000 0.281 320 S C 0.829 175.436 174.600 0.012 0.000 1.333 320 S CA -0.247 57.974 58.200 0.035 0.000 1.052 320 S CB 1.208 64.475 63.200 0.111 0.000 0.884 320 S HN 0.147 nan 8.310 nan 0.000 0.506 321 T N 3.701 118.274 114.554 0.031 0.000 3.205 321 T HA 0.261 3.527 4.350 -1.805 0.000 0.238 321 T C 0.789 175.506 174.700 0.028 0.000 0.974 321 T CA -0.285 61.826 62.100 0.019 0.000 1.246 321 T CB -0.566 68.311 68.868 0.015 0.000 1.007 321 T HN 0.564 nan 8.240 nan 0.000 0.414 322 L N 1.930 123.173 121.223 0.033 0.000 2.492 322 L HA 0.184 3.441 4.340 -1.805 0.000 0.280 322 L C 0.387 177.282 176.870 0.043 0.000 1.240 322 L CA 0.114 54.973 54.840 0.033 0.000 0.831 322 L CB 0.040 42.115 42.059 0.026 0.000 1.100 322 L HN 0.291 nan 8.230 nan 0.000 0.505 323 E N -0.687 119.536 120.200 0.038 0.000 2.242 323 E HA 0.145 3.412 4.350 -1.805 0.000 0.275 323 E C 0.592 177.220 176.600 0.047 0.000 1.002 323 E CA -0.060 56.365 56.400 0.042 0.000 0.841 323 E CB 1.453 31.174 29.700 0.035 0.000 1.109 323 E HN 0.700 nan 8.360 nan 0.000 0.394 324 T N -0.806 113.780 114.554 0.053 0.000 3.014 324 T HA 0.137 3.403 4.350 -1.805 0.000 0.263 324 T C 1.485 176.215 174.700 0.050 0.000 1.078 324 T CA 0.466 62.600 62.100 0.057 0.000 1.135 324 T CB 0.013 68.920 68.868 0.066 0.000 0.895 324 T HN 0.777 nan 8.240 nan 0.000 0.480 325 G N 0.356 109.183 108.800 0.045 0.000 2.234 325 G HA2 -0.257 2.620 3.960 -1.805 0.000 0.235 325 G HA3 -0.257 2.620 3.960 -1.805 0.000 0.235 325 G C 0.345 175.271 174.900 0.044 0.000 0.997 325 G CA -0.158 44.968 45.100 0.044 0.000 0.623 325 G HN 0.758 nan 8.290 nan 0.000 0.514 326 C N 1.778 121.104 119.300 0.044 0.000 2.520 326 C HA 0.802 4.179 4.460 -1.805 0.000 0.376 326 C C 1.155 176.167 174.990 0.037 0.000 1.268 326 C CA 0.630 59.672 59.018 0.040 0.000 2.414 326 C CB 0.800 28.562 27.740 0.037 0.000 2.521 326 C HN 0.974 nan 8.230 nan 0.000 0.618 327 T N -1.283 113.292 114.554 0.036 0.000 2.831 327 T HA 0.389 3.656 4.350 -1.805 0.000 0.287 327 T C 0.412 175.107 174.700 -0.008 0.000 1.070 327 T CA -0.515 61.602 62.100 0.030 0.000 1.010 327 T CB 1.050 69.959 68.868 0.069 0.000 1.264 327 T HN 0.565 nan 8.240 nan 0.000 0.532 328 E N -0.475 119.684 120.200 -0.067 0.000 2.265 328 E HA -0.087 3.180 4.350 -1.805 0.000 0.196 328 E C 1.668 178.118 176.600 -0.250 0.000 0.996 328 E CA 1.095 57.389 56.400 -0.177 0.000 0.832 328 E CB -0.116 29.428 29.700 -0.261 0.000 0.756 328 E HN 0.553 nan 8.360 nan 0.000 0.491 329 H N -1.258 117.817 119.070 0.009 0.000 2.547 329 H HA 0.301 3.773 4.556 -1.806 0.000 0.272 329 H C 0.238 175.570 175.328 0.007 0.000 0.971 329 H CA 0.458 56.510 56.048 0.007 0.000 1.245 329 H CB 0.848 30.615 29.762 0.008 0.000 1.440 329 H HN 0.100 nan 8.280 nan 0.000 0.540 330 I N 0.507 121.138 120.570 0.103 0.000 2.610 330 I HA 0.144 3.231 4.170 -1.805 0.000 0.289 330 I C -1.016 175.127 176.117 0.042 0.000 1.163 330 I CA -0.607 60.734 61.300 0.068 0.000 1.044 330 I CB 1.816 39.859 38.000 0.070 0.000 1.251 330 I HN 0.000 nan 8.210 nan 0.000 0.424 331 C N 7.841 127.160 119.300 0.031 0.000 2.347 331 C HA 0.498 3.874 4.460 -1.805 0.000 0.353 331 C C 0.902 175.913 174.990 0.035 0.000 1.273 331 C CA -0.415 58.619 59.018 0.027 0.000 1.861 331 C CB 0.166 27.913 27.740 0.012 0.000 2.420 331 C HN 0.833 nan 8.230 nan 0.000 0.542 332 M N 4.969 124.595 119.600 0.043 0.000 2.589 332 M HA 0.185 3.582 4.480 -1.805 0.000 0.344 332 M C 1.819 178.159 176.300 0.067 0.000 1.168 332 M CA 0.053 55.384 55.300 0.052 0.000 0.956 332 M CB 0.051 32.681 32.600 0.050 0.000 1.370 332 M HN 1.006 nan 8.290 nan 0.000 0.518 333 G N 1.266 110.106 108.800 0.067 0.000 2.485 333 G HA2 -0.221 2.656 3.960 -1.805 0.000 0.221 333 G HA3 -0.221 2.656 3.960 -1.805 0.000 0.221 333 G C 1.429 176.408 174.900 0.132 0.000 1.115 333 G CA 1.548 46.704 45.100 0.093 0.000 0.751 333 G HN 0.583 nan 8.290 nan 0.000 0.567 334 S N -0.357 115.410 115.700 0.112 0.000 2.556 334 S HA 0.348 3.735 4.470 -1.805 0.000 0.216 334 S C 0.714 175.393 174.600 0.132 0.000 0.970 334 S CA -0.617 57.663 58.200 0.134 0.000 0.912 334 S CB 0.146 63.404 63.200 0.096 0.000 0.790 334 S HN 0.049 nan 8.310 nan 0.000 0.504 335 I N 2.746 123.385 120.570 0.114 0.000 2.471 335 I HA 0.170 3.257 4.170 -1.805 0.000 0.286 335 I C 1.689 177.887 176.117 0.136 0.000 1.079 335 I CA -0.007 61.353 61.300 0.101 0.000 1.398 335 I CB 0.130 38.172 38.000 0.070 0.000 1.403 335 I HN 0.280 nan 8.210 nan 0.000 0.530 336 M N 4.923 124.605 119.600 0.135 0.000 2.086 336 M HA -0.121 3.276 4.480 -1.805 0.000 0.261 336 M C 0.549 176.875 176.300 0.045 0.000 1.067 336 M CA 1.811 57.208 55.300 0.161 0.000 1.116 336 M CB -0.102 32.575 32.600 0.128 0.000 1.348 336 M HN 0.384 nan 8.290 nan 0.000 0.407 337 L N 1.685 122.911 121.223 0.004 0.000 2.417 337 L HA 0.437 3.694 4.340 -1.805 0.000 0.259 337 L C -2.397 174.489 176.870 0.027 0.000 1.023 337 L CA -1.548 53.287 54.840 -0.008 0.000 0.901 337 L CB 0.684 42.697 42.059 -0.076 0.000 1.227 337 L HN -0.081 nan 8.230 nan 0.000 0.454 351 K N 0.295 120.719 120.400 0.040 0.000 2.026 351 K HA -0.116 3.121 4.320 -1.805 0.000 0.208 351 K C 1.373 178.011 176.600 0.062 0.000 1.048 351 K CA 1.840 58.154 56.287 0.045 0.000 0.929 351 K CB -0.274 32.237 32.500 0.018 0.000 0.713 351 K HN 0.439 nan 8.250 nan 0.000 0.439 352 D N 0.669 121.099 120.400 0.049 0.000 2.218 352 D HA -0.116 3.441 4.640 -1.805 0.000 0.204 352 D C 1.865 178.211 176.300 0.076 0.000 0.976 352 D CA 1.079 55.114 54.000 0.059 0.000 0.853 352 D CB 0.156 40.979 40.800 0.038 0.000 0.939 352 D HN 0.283 nan 8.370 nan 0.000 0.481 353 Q N -0.772 119.068 119.800 0.066 0.000 2.259 353 Q HA 0.030 3.287 4.340 -1.805 0.000 0.201 353 Q C 1.949 177.994 176.000 0.075 0.000 0.938 353 Q CA 0.164 56.002 55.803 0.059 0.000 0.872 353 Q CB 0.149 28.912 28.738 0.042 0.000 0.971 353 Q HN 0.187 nan 8.270 nan 0.000 0.494 354 L N 0.194 121.478 121.223 0.100 0.000 2.072 354 L HA -0.080 3.176 4.340 -1.805 0.000 0.205 354 L C 1.993 178.943 176.870 0.134 0.000 1.079 354 L CA 1.462 56.379 54.840 0.127 0.000 0.752 354 L CB -0.457 41.698 42.059 0.161 0.000 0.906 354 L HN 0.095 nan 8.230 nan 0.000 0.436 355 F N 0.927 120.870 119.950 -0.012 0.000 2.146 355 F HA -0.020 3.423 4.527 -1.806 0.000 0.298 355 F C -0.573 175.214 175.800 -0.022 0.000 1.096 355 F CA 0.780 58.750 58.000 -0.050 0.000 1.275 355 F CB -1.604 37.359 39.000 -0.062 0.000 1.008 355 F HN 0.134 nan 8.300 nan 0.000 0.480 356 P HA -0.211 nan 4.420 nan 0.000 0.215 356 P C 2.161 179.369 177.300 -0.152 0.000 1.157 356 P CA 1.928 64.932 63.100 -0.160 0.000 0.874 356 P CB -0.182 31.501 31.700 -0.027 0.000 0.790 357 L N -1.229 119.960 121.223 -0.056 0.000 2.046 357 L HA -0.193 3.064 4.340 -1.805 0.000 0.208 357 L C 2.538 179.425 176.870 0.029 0.000 1.077 357 L CA 1.715 56.558 54.840 0.005 0.000 0.747 357 L CB -1.312 40.769 42.059 0.037 0.000 0.896 357 L HN -0.050 nan 8.230 nan 0.000 0.432 358 A N 0.481 123.279 122.820 -0.036 0.000 1.858 358 A HA -0.276 2.961 4.320 -1.805 0.000 0.216 358 A C 2.390 179.915 177.584 -0.099 0.000 1.190 358 A CA 2.171 54.187 52.037 -0.036 0.000 0.617 358 A CB -0.513 18.308 19.000 -0.299 0.000 0.827 358 A HN 0.359 nan 8.150 nan 0.000 0.443 359 K N -0.124 120.019 120.400 -0.429 0.000 2.009 359 K HA -0.236 3.001 4.320 -1.805 0.000 0.210 359 K C 2.102 178.638 176.600 -0.105 0.000 1.049 359 K CA 1.870 57.924 56.287 -0.388 0.000 0.929 359 K CB -0.291 31.808 32.500 -0.668 0.000 0.714 359 K HN 0.584 nan 8.250 nan 0.000 0.440 360 E N -0.359 119.800 120.200 -0.069 0.000 2.049 360 E HA -0.261 3.006 4.350 -1.805 0.000 0.198 360 E C 1.918 178.582 176.600 0.107 0.000 1.007 360 E CA 1.735 58.150 56.400 0.026 0.000 0.809 360 E CB -0.290 29.427 29.700 0.028 0.000 0.749 360 E HN 0.429 nan 8.360 nan 0.000 0.450 361 F N 1.189 121.153 119.950 0.023 0.000 2.075 361 F HA -0.168 3.276 4.527 -1.804 0.000 0.297 361 F C 2.050 177.921 175.800 0.119 0.000 1.113 361 F CA 1.471 59.519 58.000 0.081 0.000 1.218 361 F CB -0.372 38.687 39.000 0.099 0.000 0.984 361 F HN 0.006 nan 8.300 nan 0.000 0.472 362 L N 0.049 121.268 121.223 -0.007 0.000 2.083 362 L HA -0.231 3.025 4.340 -1.805 0.000 0.209 362 L C 2.163 179.077 176.870 0.073 0.000 1.083 362 L CA 1.444 56.286 54.840 0.004 0.000 0.752 362 L CB -0.864 41.304 42.059 0.182 0.000 0.899 362 L HN 0.107 nan 8.230 nan 0.000 0.433 363 D N -0.159 120.298 120.400 0.096 0.000 2.092 363 D HA -0.248 3.308 4.640 -1.805 0.000 0.193 363 D C 2.257 178.589 176.300 0.053 0.000 0.994 363 D CA 1.668 55.760 54.000 0.153 0.000 0.828 363 D CB -0.224 40.718 40.800 0.237 0.000 0.963 363 D HN 0.523 nan 8.370 nan 0.000 0.450 364 Q N -0.586 119.188 119.800 -0.043 0.000 2.079 364 Q HA -0.222 3.035 4.340 -1.805 0.000 0.200 364 Q C 2.250 178.078 176.000 -0.287 0.000 0.974 364 Q CA 1.045 56.789 55.803 -0.099 0.000 0.840 364 Q CB -0.803 27.910 28.738 -0.041 0.000 0.898 364 Q HN 0.407 nan 8.270 nan 0.000 0.430 365 Y N 0.847 120.738 120.300 -0.681 0.000 2.114 365 Y HA -0.304 3.164 4.550 -1.804 0.000 0.282 365 Y C 1.635 177.090 175.900 -0.742 0.000 1.165 365 Y CA 1.815 59.256 58.100 -1.100 0.000 1.148 365 Y CB -0.558 37.145 38.460 -1.262 0.000 0.972 365 Y HN 0.113 nan 8.280 nan 0.000 0.504 366 Y N -0.798 119.096 120.300 -0.676 0.000 2.293 366 Y HA -0.167 3.300 4.550 -1.805 0.000 0.291 366 Y C 3.052 178.696 175.900 -0.427 0.000 1.137 366 Y CA 1.638 59.334 58.100 -0.673 0.000 1.202 366 Y CB -0.646 37.309 38.460 -0.842 0.000 0.990 366 Y HN 0.239 nan 8.280 nan 0.000 0.537 367 S N -0.627 115.008 115.700 -0.108 0.000 2.383 367 S HA -0.182 3.205 4.470 -1.805 0.000 0.227 367 S C 2.326 176.830 174.600 -0.162 0.000 1.026 367 S CA 1.412 59.590 58.200 -0.038 0.000 0.981 367 S CB -0.575 62.583 63.200 -0.070 0.000 0.818 367 S HN 0.572 nan 8.310 nan 0.000 0.472 368 S N 1.929 117.467 115.700 -0.271 0.000 2.406 368 S HA -0.021 3.366 4.470 -1.805 0.000 0.228 368 S C 1.693 176.150 174.600 -0.239 0.000 1.020 368 S CA 0.902 58.980 58.200 -0.203 0.000 0.965 368 S CB -0.934 62.176 63.200 -0.149 0.000 0.798 368 S HN 0.807 nan 8.310 nan 0.000 0.488 369 I N -1.860 118.451 120.570 -0.431 0.000 3.806 369 I HA 0.411 3.498 4.170 -1.805 0.000 0.321 369 I C 0.079 176.073 176.117 -0.206 0.000 1.315 369 I CA -0.499 60.590 61.300 -0.352 0.000 1.148 369 I CB -0.705 36.961 38.000 -0.557 0.000 1.028 369 I HN 0.015 nan 8.210 nan 0.000 0.415 370 K N 1.805 122.114 120.400 -0.152 0.000 3.077 370 K HA -0.161 3.076 4.320 -1.805 0.000 0.264 370 K C 0.023 176.609 176.600 -0.025 0.000 1.008 370 K CA 0.593 56.841 56.287 -0.066 0.000 0.740 370 K CB -1.154 31.316 32.500 -0.049 0.000 1.273 370 K HN 0.585 nan 8.250 nan 0.000 0.477 371 R N 0.301 120.792 120.500 -0.016 0.000 2.698 371 R HA 0.126 3.383 4.340 -1.805 0.000 0.422 371 R C -0.359 175.999 176.300 0.097 0.000 1.073 371 R CA -0.436 55.697 56.100 0.055 0.000 1.054 371 R CB 0.221 30.562 30.300 0.068 0.000 1.373 371 R HN 0.107 nan 8.270 nan 0.000 0.593 372 F N 1.003 120.916 119.950 -0.062 0.000 2.529 372 F HA 0.184 3.627 4.527 -1.806 0.000 0.365 372 F C 1.484 177.331 175.800 0.079 0.000 1.102 372 F CA 1.754 59.713 58.000 -0.068 0.000 1.271 372 F CB 0.807 39.756 39.000 -0.084 0.000 1.120 372 F HN 0.549 nan 8.300 nan 0.000 0.579 373 G N 3.215 111.850 108.800 -0.274 0.000 2.166 373 G HA2 -0.300 2.577 3.960 -1.805 0.000 0.260 373 G HA3 -0.300 2.577 3.960 -1.805 0.000 0.260 373 G C 0.221 175.073 174.900 -0.079 0.000 0.986 373 G CA 0.444 45.434 45.100 -0.183 0.000 0.683 373 G HN 1.130 nan 8.290 nan 0.000 0.527 374 S N -1.124 114.555 115.700 -0.035 0.000 2.645 374 S HA 0.563 3.950 4.470 -1.805 0.000 0.266 374 S C 1.315 175.863 174.600 -0.087 0.000 1.258 374 S CA 0.359 58.541 58.200 -0.031 0.000 0.990 374 S CB 1.843 65.054 63.200 0.018 0.000 0.967 374 S HN 0.339 nan 8.310 nan 0.000 0.556 375 K N 0.321 120.682 120.400 -0.065 0.000 2.097 375 K HA -0.058 3.179 4.320 -1.805 0.000 0.205 375 K C 2.256 178.797 176.600 -0.099 0.000 1.050 375 K CA 1.129 57.365 56.287 -0.086 0.000 0.938 375 K CB -0.798 31.672 32.500 -0.051 0.000 0.718 375 K HN 0.765 nan 8.250 nan 0.000 0.442 376 A N 0.539 123.329 122.820 -0.050 0.000 1.972 376 A HA -0.227 3.010 4.320 -1.805 0.000 0.219 376 A C 1.978 179.439 177.584 -0.204 0.000 1.169 376 A CA 1.623 53.648 52.037 -0.020 0.000 0.635 376 A CB -0.840 18.227 19.000 0.112 0.000 0.810 376 A HN 0.565 nan 8.150 nan 0.000 0.446 377 H N -1.030 117.701 119.070 -0.564 0.000 2.270 377 H HA -0.134 3.338 4.556 -1.806 0.000 0.299 377 H C 2.046 176.983 175.328 -0.653 0.000 1.077 377 H CA 1.631 56.982 56.048 -1.161 0.000 1.294 377 H CB -0.113 29.116 29.762 -0.889 0.000 1.371 377 H HN 0.321 nan 8.280 nan 0.000 0.491 378 M N 1.057 120.333 119.600 -0.540 0.000 2.082 378 M HA -0.185 3.212 4.480 -1.805 0.000 0.258 378 M C 1.843 177.991 176.300 -0.254 0.000 1.069 378 M CA 1.272 56.315 55.300 -0.430 0.000 1.102 378 M CB -1.049 31.372 32.600 -0.298 0.000 1.336 378 M HN 0.328 nan 8.290 nan 0.000 0.404 379 D N -0.168 120.124 120.400 -0.180 0.000 2.133 379 D HA -0.188 3.369 4.640 -1.805 0.000 0.195 379 D C 2.111 178.373 176.300 -0.062 0.000 0.997 379 D CA 1.341 55.285 54.000 -0.093 0.000 0.840 379 D CB -0.300 40.469 40.800 -0.052 0.000 0.947 379 D HN 0.157 nan 8.370 nan 0.000 0.452 380 R N 0.317 120.772 120.500 -0.075 0.000 2.075 380 R HA -0.052 3.204 4.340 -1.805 0.000 0.232 380 R C 2.095 178.397 176.300 0.003 0.000 1.126 380 R CA 0.708 56.816 56.100 0.014 0.000 0.963 380 R CB -0.940 29.421 30.300 0.101 0.000 0.858 380 R HN 0.128 nan 8.270 nan 0.000 0.435 381 L N 0.845 122.021 121.223 -0.080 0.000 2.017 381 L HA -0.107 3.150 4.340 -1.805 0.000 0.208 381 L C 2.226 179.137 176.870 0.067 0.000 1.073 381 L CA 2.222 57.055 54.840 -0.011 0.000 0.745 381 L CB -0.837 41.136 42.059 -0.145 0.000 0.894 381 L HN 0.324 nan 8.230 nan 0.000 0.432 382 E N -0.279 119.907 120.200 -0.023 0.000 2.049 382 E HA -0.306 2.960 4.350 -1.805 0.000 0.198 382 E C 2.194 178.767 176.600 -0.044 0.000 1.007 382 E CA 1.912 58.283 56.400 -0.049 0.000 0.809 382 E CB -0.289 29.373 29.700 -0.063 0.000 0.749 382 E HN 0.542 nan 8.360 nan 0.000 0.450 383 E N -0.542 119.650 120.200 -0.014 0.000 2.153 383 E HA -0.161 3.106 4.350 -1.805 0.000 0.194 383 E C 1.947 178.556 176.600 0.016 0.000 0.988 383 E CA 1.245 57.648 56.400 0.004 0.000 0.811 383 E CB 0.134 29.852 29.700 0.030 0.000 0.746 383 E HN 0.241 nan 8.360 nan 0.000 0.466 384 V N 1.781 121.710 119.914 0.025 0.000 2.323 384 V HA -0.232 2.805 4.120 -1.805 0.000 0.244 384 V C 2.458 178.522 176.094 -0.050 0.000 1.041 384 V CA 1.863 64.152 62.300 -0.018 0.000 1.025 384 V CB -0.739 31.027 31.823 -0.095 0.000 0.656 384 V HN 0.429 nan 8.190 nan 0.000 0.451 385 N N 0.278 118.932 118.700 -0.078 0.000 2.223 385 N HA -0.196 3.460 4.740 -1.805 0.000 0.185 385 N C 1.852 177.206 175.510 -0.261 0.000 1.016 385 N CA 1.102 53.906 53.050 -0.410 0.000 0.863 385 N CB 0.017 38.017 38.487 -0.811 0.000 0.983 385 N HN 0.378 nan 8.380 nan 0.000 0.429 386 K N 0.987 121.299 120.400 -0.148 0.000 2.097 386 K HA -0.155 3.081 4.320 -1.805 0.000 0.206 386 K C 1.786 178.352 176.600 -0.058 0.000 1.049 386 K CA 0.913 57.143 56.287 -0.096 0.000 0.933 386 K CB -0.194 32.272 32.500 -0.058 0.000 0.717 386 K HN 0.462 nan 8.250 nan 0.000 0.442 387 E N 0.621 120.806 120.200 -0.024 0.000 2.122 387 E HA -0.027 3.240 4.350 -1.805 0.000 0.190 387 E C 2.025 178.647 176.600 0.036 0.000 0.977 387 E CA 0.253 56.669 56.400 0.027 0.000 0.820 387 E CB 0.119 29.872 29.700 0.087 0.000 0.770 387 E HN 0.172 nan 8.360 nan 0.000 0.462 388 I N 1.303 121.882 120.570 0.015 0.000 2.315 388 I HA -0.185 2.902 4.170 -1.805 0.000 0.248 388 I C 2.238 178.347 176.117 -0.013 0.000 1.117 388 I CA 0.762 62.080 61.300 0.030 0.000 1.404 388 I CB -0.097 37.923 38.000 0.032 0.000 1.071 388 I HN 0.082 nan 8.210 nan 0.000 0.419 389 E N 0.545 120.709 120.200 -0.061 0.000 2.204 389 E HA -0.164 3.103 4.350 -1.805 0.000 0.195 389 E C 2.212 178.791 176.600 -0.035 0.000 0.990 389 E CA 1.696 58.057 56.400 -0.065 0.000 0.821 389 E CB 0.044 29.682 29.700 -0.103 0.000 0.750 389 E HN 0.579 nan 8.360 nan 0.000 0.477 390 S N -1.149 114.538 115.700 -0.021 0.000 2.599 390 S HA -0.024 3.363 4.470 -1.805 0.000 0.236 390 S C 1.962 176.563 174.600 0.002 0.000 1.077 390 S CA 0.668 58.862 58.200 -0.010 0.000 0.906 390 S CB 0.029 63.223 63.200 -0.011 0.000 0.804 390 S HN 0.171 nan 8.310 nan 0.000 0.497 391 T N -0.098 114.465 114.554 0.015 0.000 3.060 391 T HA 0.242 3.509 4.350 -1.805 0.000 0.249 391 T C 1.230 175.944 174.700 0.023 0.000 1.079 391 T CA 0.977 63.089 62.100 0.020 0.000 1.013 391 T CB -0.291 68.596 68.868 0.032 0.000 0.975 391 T HN 1.345 nan 8.240 nan 0.000 0.518 392 S N -1.013 114.704 115.700 0.027 0.000 3.146 392 S HA -0.223 3.164 4.470 -1.805 0.000 0.285 392 S C 0.300 174.937 174.600 0.061 0.000 1.293 392 S CA 1.486 59.706 58.200 0.034 0.000 1.137 392 S CB -2.766 60.444 63.200 0.018 0.000 1.357 392 S HN 1.072 nan 8.310 nan 0.000 0.678 393 T N -0.265 114.340 114.554 0.086 0.000 2.647 393 T HA 0.715 3.982 4.350 -1.805 0.000 0.295 393 T C -1.484 173.362 174.700 0.243 0.000 1.126 393 T CA -0.101 62.079 62.100 0.135 0.000 1.040 393 T CB 1.424 70.308 68.868 0.027 0.000 1.472 393 T HN 1.375 nan 8.240 nan 0.000 0.500 394 Y N -0.611 119.695 120.300 0.009 0.000 2.670 394 Y HA 0.790 4.258 4.550 -1.803 0.000 0.334 394 Y C -1.458 174.456 175.900 0.023 0.000 1.185 394 Y CA -1.268 56.848 58.100 0.027 0.000 1.053 394 Y CB 1.049 39.545 38.460 0.060 0.000 1.298 394 Y HN 0.378 nan 8.280 nan 0.000 0.459 395 Q N 2.147 121.947 119.800 -0.001 0.000 2.282 395 Q HA 0.391 3.648 4.340 -1.805 0.000 0.260 395 Q C -1.152 174.841 176.000 -0.012 0.000 0.964 395 Q CA -0.992 54.762 55.803 -0.082 0.000 0.880 395 Q CB 2.699 31.442 28.738 0.009 0.000 1.286 395 Q HN 0.621 nan 8.270 nan 0.000 0.445 396 L N 2.154 123.341 121.223 -0.060 0.000 2.397 396 L HA 0.226 3.482 4.340 -1.805 0.000 0.271 396 L C 0.656 177.547 176.870 0.034 0.000 1.148 396 L CA 0.115 54.975 54.840 0.033 0.000 0.825 396 L CB 0.217 42.279 42.059 0.006 0.000 1.117 396 L HN 0.319 nan 8.230 nan 0.000 0.456 397 K N 2.054 122.479 120.400 0.040 0.000 2.258 397 K HA 0.041 3.277 4.320 -1.805 0.000 0.264 397 K C 0.649 177.231 176.600 -0.031 0.000 1.007 397 K CA -0.447 55.844 56.287 0.007 0.000 0.941 397 K CB 0.608 33.110 32.500 0.003 0.000 0.966 397 K HN 0.392 nan 8.250 nan 0.000 0.480 398 D N 0.951 121.335 120.400 -0.026 0.000 2.133 398 D HA -0.202 3.354 4.640 -1.805 0.000 0.192 398 D C 1.774 178.051 176.300 -0.039 0.000 1.001 398 D CA 2.488 56.466 54.000 -0.037 0.000 0.844 398 D CB -0.370 40.416 40.800 -0.024 0.000 0.944 398 D HN 0.770 nan 8.370 nan 0.000 0.447 399 T N -0.988 113.543 114.554 -0.037 0.000 2.684 399 T HA -0.200 3.067 4.350 -1.805 0.000 0.267 399 T C 1.788 176.420 174.700 -0.114 0.000 1.036 399 T CA 1.517 63.599 62.100 -0.029 0.000 1.148 399 T CB -0.507 68.366 68.868 0.008 0.000 0.863 399 T HN 0.267 nan 8.240 nan 0.000 0.436 400 E N 0.887 120.921 120.200 -0.277 0.000 2.106 400 E HA 0.047 3.314 4.350 -1.805 0.000 0.192 400 E C 2.156 178.811 176.600 0.092 0.000 0.984 400 E CA 0.865 57.107 56.400 -0.264 0.000 0.806 400 E CB -0.305 29.305 29.700 -0.152 0.000 0.750 400 E HN 0.357 nan 8.360 nan 0.000 0.458 401 L N 1.023 122.241 121.223 -0.009 0.000 2.017 401 L HA -0.170 3.087 4.340 -1.805 0.000 0.208 401 L C 2.115 178.963 176.870 -0.037 0.000 1.073 401 L CA 1.501 56.295 54.840 -0.077 0.000 0.745 401 L CB -0.140 41.830 42.059 -0.149 0.000 0.894 401 L HN 0.092 nan 8.230 nan 0.000 0.432 402 I N -1.672 118.903 120.570 0.008 0.000 2.179 402 I HA -0.350 2.737 4.170 -1.805 0.000 0.242 402 I C 2.367 178.581 176.117 0.163 0.000 1.088 402 I CA 1.805 63.129 61.300 0.040 0.000 1.357 402 I CB -0.499 37.521 38.000 0.032 0.000 1.051 402 I HN 0.357 nan 8.210 nan 0.000 0.409 403 Y N 1.615 121.993 120.300 0.129 0.000 2.128 403 Y HA -0.249 3.217 4.550 -1.806 0.000 0.284 403 Y C 2.414 178.500 175.900 0.309 0.000 1.154 403 Y CA 1.818 60.079 58.100 0.269 0.000 1.149 403 Y CB -0.835 37.781 38.460 0.261 0.000 0.976 403 Y HN 0.108 nan 8.280 nan 0.000 0.505 404 G N -0.201 108.814 108.800 0.358 0.000 2.440 404 G HA2 -0.288 2.589 3.960 -1.805 0.000 0.218 404 G HA3 -0.288 2.589 3.960 -1.805 0.000 0.218 404 G C 1.791 176.661 174.900 -0.051 0.000 1.154 404 G CA 1.052 46.251 45.100 0.165 0.000 0.767 404 G HN 0.638 nan 8.290 nan 0.000 0.552 405 A N 0.600 123.381 122.820 -0.065 0.000 1.902 405 A HA 0.021 3.257 4.320 -1.805 0.000 0.217 405 A C 2.308 179.915 177.584 0.039 0.000 1.181 405 A CA 1.977 53.954 52.037 -0.099 0.000 0.623 405 A CB -0.327 18.625 19.000 -0.079 0.000 0.818 405 A HN 0.376 nan 8.150 nan 0.000 0.443 406 K N -1.537 118.944 120.400 0.135 0.000 2.057 406 K HA -0.115 3.121 4.320 -1.805 0.000 0.206 406 K C 1.946 178.634 176.600 0.146 0.000 1.050 406 K CA 1.552 58.011 56.287 0.287 0.000 0.935 406 K CB -0.246 32.465 32.500 0.352 0.000 0.715 406 K HN 0.634 nan 8.250 nan 0.000 0.439 407 H N -0.236 118.755 119.070 -0.131 0.000 2.428 407 H HA 0.035 3.507 4.556 -1.806 0.000 0.296 407 H C 1.806 176.997 175.328 -0.229 0.000 1.062 407 H CA 1.191 57.046 56.048 -0.322 0.000 1.350 407 H CB 0.009 29.468 29.762 -0.506 0.000 1.403 407 H HN 0.241 nan 8.280 nan 0.000 0.533 408 A N 0.298 123.031 122.820 -0.145 0.000 1.933 408 A HA -0.199 3.038 4.320 -1.805 0.000 0.218 408 A C 2.007 179.585 177.584 -0.010 0.000 1.175 408 A CA 1.385 53.227 52.037 -0.324 0.000 0.628 408 A CB -0.878 17.549 19.000 -0.955 0.000 0.814 408 A HN 0.597 nan 8.150 nan 0.000 0.444 409 W N 0.886 122.176 121.300 -0.017 0.000 2.379 409 W HA -0.107 3.473 4.660 -1.802 0.000 0.307 409 W C 2.332 178.816 176.519 -0.058 0.000 1.200 409 W CA 1.449 58.836 57.345 0.069 0.000 1.297 409 W CB -0.738 28.763 29.460 0.069 0.000 1.140 409 W HN 0.354 nan 8.180 nan 0.000 0.507 410 R N 0.246 120.664 120.500 -0.137 0.000 2.117 410 R HA -0.200 3.056 4.340 -1.805 0.000 0.243 410 R C 1.515 177.641 176.300 -0.289 0.000 1.143 410 R CA 1.881 57.658 56.100 -0.538 0.000 0.968 410 R CB -0.479 29.091 30.300 -1.217 0.000 0.863 410 R HN 0.118 nan 8.270 nan 0.000 0.444 411 N N -0.004 118.594 118.700 -0.171 0.000 2.412 411 N HA 0.028 3.685 4.740 -1.805 0.000 0.184 411 N C -0.410 175.061 175.510 -0.064 0.000 1.101 411 N CA 0.566 53.541 53.050 -0.126 0.000 0.881 411 N CB 0.587 39.008 38.487 -0.109 0.000 0.969 411 N HN 0.137 nan 8.380 nan 0.000 0.459 412 A N 1.145 123.981 122.820 0.027 0.000 2.545 412 A HA 0.177 3.414 4.320 -1.805 0.000 0.297 412 A C 1.395 178.984 177.584 0.008 0.000 1.340 412 A CA -0.238 51.825 52.037 0.043 0.000 1.016 412 A CB -0.222 18.864 19.000 0.143 0.000 1.122 412 A HN 0.263 nan 8.150 nan 0.000 0.537 413 S N 2.598 118.264 115.700 -0.057 0.000 2.474 413 S HA -0.135 3.252 4.470 -1.805 0.000 0.235 413 S C 1.404 175.982 174.600 -0.037 0.000 0.997 413 S CA 1.002 59.171 58.200 -0.051 0.000 0.949 413 S CB -0.195 62.943 63.200 -0.103 0.000 0.766 413 S HN 0.753 nan 8.310 nan 0.000 0.517 414 R N -0.427 120.023 120.500 -0.083 0.000 2.317 414 R HA 0.271 3.528 4.340 -1.805 0.000 0.208 414 R C 0.054 176.373 176.300 0.031 0.000 0.914 414 R CA -0.020 56.045 56.100 -0.059 0.000 1.060 414 R CB -0.064 30.031 30.300 -0.342 0.000 1.015 414 R HN 0.417 nan 8.270 nan 0.000 0.498 415 C N 0.753 120.065 119.300 0.021 0.000 2.246 415 C HA 0.207 3.584 4.460 -1.805 0.000 0.329 415 C C 1.980 176.945 174.990 -0.043 0.000 1.221 415 C CA -0.686 58.370 59.018 0.063 0.000 1.697 415 C CB 0.420 28.278 27.740 0.198 0.000 2.312 415 C HN 0.292 nan 8.230 nan 0.000 0.509 416 V N 6.006 125.841 119.914 -0.133 0.000 2.970 416 V HA 0.129 3.166 4.120 -1.805 0.000 0.260 416 V C 1.831 177.958 176.094 0.057 0.000 1.100 416 V CA 2.445 64.562 62.300 -0.305 0.000 1.122 416 V CB -0.231 31.460 31.823 -0.221 0.000 0.721 416 V HN 1.067 nan 8.190 nan 0.000 0.483 417 G N -0.850 108.022 108.800 0.120 0.000 3.284 417 G HA2 0.047 2.924 3.960 -1.805 0.000 0.236 417 G HA3 0.047 2.924 3.960 -1.805 0.000 0.236 417 G C 1.268 176.222 174.900 0.090 0.000 1.158 417 G CA -0.319 44.866 45.100 0.142 0.000 0.774 417 G HN 0.447 nan 8.290 nan 0.000 0.545 418 R N -0.137 120.367 120.500 0.006 0.000 2.316 418 R HA 0.157 3.414 4.340 -1.805 0.000 0.202 418 R C 2.037 177.843 176.300 -0.824 0.000 1.029 418 R CA 0.026 55.855 56.100 -0.452 0.000 1.018 418 R CB -0.169 29.993 30.300 -0.230 0.000 0.888 418 R HN 0.453 nan 8.270 nan 0.000 0.471 419 I N 0.983 121.173 120.570 -0.633 0.000 2.530 419 I HA -0.289 2.798 4.170 -1.805 0.000 0.257 419 I C 1.411 177.307 176.117 -0.369 0.000 1.179 419 I CA 1.406 62.391 61.300 -0.525 0.000 1.440 419 I CB 0.165 38.100 38.000 -0.107 0.000 1.087 419 I HN 0.199 nan 8.210 nan 0.000 0.440 420 Q N 0.562 120.117 119.800 -0.410 0.000 2.444 420 Q HA -0.118 3.139 4.340 -1.805 0.000 0.206 420 Q C 1.675 177.172 176.000 -0.839 0.000 0.948 420 Q CA 0.659 56.222 55.803 -0.401 0.000 0.946 420 Q CB -0.257 28.430 28.738 -0.086 0.000 1.027 420 Q HN 0.817 nan 8.270 nan 0.000 0.513 421 W N 1.079 121.640 121.300 -1.232 0.000 2.313 421 W HA -0.220 3.356 4.660 -1.807 0.000 0.293 421 W C 1.328 177.497 176.519 -0.583 0.000 1.216 421 W CA 1.555 58.016 57.345 -1.474 0.000 1.223 421 W CB -1.203 27.606 29.460 -1.084 0.000 1.138 421 W HN 0.178 nan 8.180 nan 0.000 0.535 422 S N 0.724 115.534 115.700 -1.483 0.000 2.527 422 S HA 0.045 3.432 4.470 -1.805 0.000 0.222 422 S C 0.753 175.055 174.600 -0.497 0.000 0.985 422 S CA 0.108 57.553 58.200 -1.258 0.000 0.921 422 S CB -0.410 61.849 63.200 -1.568 0.000 0.772 422 S HN 0.250 nan 8.310 nan 0.000 0.529 423 K N 1.508 121.721 120.400 -0.312 0.000 2.229 423 K HA 0.473 3.710 4.320 -1.805 0.000 0.247 423 K C -1.319 175.354 176.600 0.122 0.000 1.117 423 K CA -0.310 55.935 56.287 -0.070 0.000 1.036 423 K CB 0.688 33.177 32.500 -0.018 0.000 1.654 423 K HN 0.239 nan 8.250 nan 0.000 0.405 424 L N 1.776 123.059 121.223 0.101 0.000 2.406 424 L HA 0.276 3.533 4.340 -1.805 0.000 0.272 424 L C -1.108 175.752 176.870 -0.017 0.000 0.980 424 L CA -0.605 54.324 54.840 0.148 0.000 0.831 424 L CB 1.827 44.053 42.059 0.278 0.000 1.253 424 L HN 0.270 nan 8.230 nan 0.000 0.406 425 Q N 3.216 122.962 119.800 -0.090 0.000 2.295 425 Q HA 0.486 3.743 4.340 -1.805 0.000 0.259 425 Q C -1.472 174.225 176.000 -0.505 0.000 0.976 425 Q CA 0.001 55.595 55.803 -0.348 0.000 0.923 425 Q CB 1.136 29.611 28.738 -0.438 0.000 1.185 425 Q HN 0.530 nan 8.270 nan 0.000 0.410 426 V N 6.079 125.683 119.914 -0.517 0.000 2.370 426 V HA 0.424 3.460 4.120 -1.805 0.000 0.283 426 V C -0.681 175.057 176.094 -0.593 0.000 1.023 426 V CA -0.565 61.482 62.300 -0.421 0.000 0.857 426 V CB 0.557 32.240 31.823 -0.232 0.000 0.985 426 V HN 0.626 nan 8.190 nan 0.000 0.443 427 F N 2.592 122.409 119.950 -0.223 0.000 2.388 427 F HA 0.377 3.826 4.527 -1.797 0.000 0.358 427 F C 0.452 176.074 175.800 -0.295 0.000 1.122 427 F CA -0.939 56.925 58.000 -0.228 0.000 1.056 427 F CB 1.121 39.998 39.000 -0.204 0.000 1.155 427 F HN 0.429 nan 8.300 nan 0.000 0.461 428 D N 3.248 123.595 120.400 -0.088 0.000 2.352 428 D HA 0.340 3.897 4.640 -1.805 0.000 0.245 428 D C 0.174 176.291 176.300 -0.306 0.000 1.224 428 D CA 0.118 53.998 54.000 -0.200 0.000 0.879 428 D CB 1.149 41.877 40.800 -0.120 0.000 1.057 428 D HN 0.617 nan 8.370 nan 0.000 0.491 429 A N 4.621 127.077 122.820 -0.607 0.000 2.630 429 A HA 0.161 3.398 4.320 -1.805 0.000 0.290 429 A C 1.602 178.885 177.584 -0.502 0.000 1.267 429 A CA -0.394 51.038 52.037 -1.009 0.000 0.950 429 A CB -0.006 17.873 19.000 -1.867 0.000 1.144 429 A HN 0.549 nan 8.150 nan 0.000 0.527 430 R N 0.538 120.870 120.500 -0.280 0.000 2.316 430 R HA -0.078 3.179 4.340 -1.805 0.000 0.202 430 R C 0.636 176.897 176.300 -0.066 0.000 1.029 430 R CA 1.173 57.182 56.100 -0.152 0.000 1.018 430 R CB 0.067 30.322 30.300 -0.074 0.000 0.888 430 R HN 0.671 nan 8.270 nan 0.000 0.471 431 D N -0.905 119.489 120.400 -0.011 0.000 2.339 431 D HA -0.055 3.501 4.640 -1.805 0.000 0.217 431 D C 0.331 176.724 176.300 0.154 0.000 1.050 431 D CA -0.257 53.792 54.000 0.081 0.000 0.856 431 D CB -0.513 40.353 40.800 0.110 0.000 0.922 431 D HN -0.022 nan 8.370 nan 0.000 0.518 432 C N 1.547 120.943 119.300 0.160 0.000 2.662 432 C HA 0.368 3.745 4.460 -1.805 0.000 0.420 432 C C 1.893 177.066 174.990 0.304 0.000 1.314 432 C CA 0.856 60.051 59.018 0.295 0.000 1.963 432 C CB -0.112 27.852 27.740 0.374 0.000 2.686 432 C HN 0.578 nan 8.230 nan 0.000 0.609 433 T N 0.314 115.081 114.554 0.355 0.000 2.966 433 T HA 0.249 3.515 4.350 -1.805 0.000 0.254 433 T C 0.365 175.253 174.700 0.314 0.000 0.961 433 T CA 0.572 62.898 62.100 0.377 0.000 0.915 433 T CB -0.079 68.931 68.868 0.237 0.000 1.186 433 T HN 0.820 nan 8.240 nan 0.000 0.505 434 T N -1.406 113.316 114.554 0.280 0.000 2.887 434 T HA 0.824 4.091 4.350 -1.805 0.000 0.292 434 T C 1.390 176.204 174.700 0.191 0.000 1.087 434 T CA -0.297 61.921 62.100 0.197 0.000 1.009 434 T CB 1.530 70.513 68.868 0.191 0.000 1.203 434 T HN 0.056 nan 8.240 nan 0.000 0.518 435 A N -0.161 122.763 122.820 0.172 0.000 1.930 435 A HA -0.008 3.228 4.320 -1.805 0.000 0.217 435 A C 2.004 179.606 177.584 0.031 0.000 1.175 435 A CA 1.611 53.733 52.037 0.142 0.000 0.627 435 A CB -1.403 17.753 19.000 0.261 0.000 0.815 435 A HN 0.996 nan 8.150 nan 0.000 0.443 436 H N -0.479 118.675 119.070 0.140 0.000 2.319 436 H HA -0.048 5.133 4.556 1.043 0.000 0.299 436 H C 2.402 177.745 175.328 0.025 0.000 1.092 436 H CA 1.825 57.907 56.048 0.056 0.000 1.302 436 H CB -0.447 29.437 29.762 0.203 0.000 1.373 436 H HN 0.468 nan 8.280 nan 0.000 0.497 437 G N 0.225 109.152 108.800 0.211 0.000 2.529 437 G HA2 -0.345 2.532 3.960 -1.805 0.000 0.219 437 G HA3 -0.345 2.532 3.960 -1.805 0.000 0.219 437 G C 1.677 176.730 174.900 0.254 0.000 1.177 437 G CA 1.365 46.586 45.100 0.202 0.000 0.773 437 G HN 0.310 nan 8.290 nan 0.000 0.573 438 M N -0.596 119.108 119.600 0.173 0.000 2.106 438 M HA -0.032 3.364 4.480 -1.805 0.000 0.259 438 M C 2.331 178.659 176.300 0.046 0.000 1.068 438 M CA 1.538 56.856 55.300 0.030 0.000 1.100 438 M CB -0.429 31.981 32.600 -0.316 0.000 1.351 438 M HN 0.335 nan 8.290 nan 0.000 0.404 439 F N 1.031 120.766 119.950 -0.359 0.000 2.095 439 F HA -0.301 3.223 4.527 -1.671 0.000 0.298 439 F C 2.149 177.828 175.800 -0.201 0.000 1.104 439 F CA 1.911 59.617 58.000 -0.489 0.000 1.232 439 F CB -0.214 38.099 39.000 -1.146 0.000 0.987 439 F HN 0.174 nan 8.300 nan 0.000 0.475 440 N N -0.337 118.186 118.700 -0.295 0.000 2.084 440 N HA -0.253 3.403 4.740 -1.805 0.000 0.190 440 N C 1.801 177.145 175.510 -0.277 0.000 1.030 440 N CA 2.040 54.878 53.050 -0.352 0.000 0.849 440 N CB -0.797 37.558 38.487 -0.219 0.000 1.012 440 N HN 0.476 nan 8.380 nan 0.000 0.423 441 Y N 0.297 120.546 120.300 -0.086 0.000 2.151 441 Y HA -0.145 3.318 4.550 -1.811 0.000 0.284 441 Y C 2.183 178.038 175.900 -0.074 0.000 1.166 441 Y CA 1.167 59.237 58.100 -0.050 0.000 1.163 441 Y CB -0.109 38.437 38.460 0.145 0.000 0.974 441 Y HN 0.129 nan 8.280 nan 0.000 0.511 442 I N -1.461 119.181 120.570 0.119 0.000 2.163 442 I HA -0.338 2.748 4.170 -1.805 0.000 0.240 442 I C 2.348 178.402 176.117 -0.105 0.000 1.081 442 I CA 0.939 62.253 61.300 0.024 0.000 1.353 442 I CB -0.512 37.503 38.000 0.026 0.000 1.054 442 I HN 0.282 nan 8.210 nan 0.000 0.407 443 C N 0.885 120.000 119.300 -0.308 0.000 2.401 443 C HA -0.176 3.201 4.460 -1.805 0.000 0.276 443 C C 2.595 177.488 174.990 -0.162 0.000 1.233 443 C CA 0.989 59.830 59.018 -0.295 0.000 1.753 443 C CB -1.528 25.915 27.740 -0.494 0.000 2.029 443 C HN 0.555 nan 8.230 nan 0.000 0.478 444 N N -0.308 118.281 118.700 -0.185 0.000 2.188 444 N HA -0.118 3.539 4.740 -1.805 0.000 0.184 444 N C 1.437 176.855 175.510 -0.153 0.000 1.018 444 N CA 1.344 54.282 53.050 -0.188 0.000 0.858 444 N CB -0.782 37.532 38.487 -0.290 0.000 0.989 444 N HN 0.771 nan 8.380 nan 0.000 0.426 445 H N 0.273 119.201 119.070 -0.237 0.000 2.293 445 H HA -0.010 3.463 4.556 -1.805 0.000 0.300 445 H C 1.859 177.209 175.328 0.037 0.000 1.082 445 H CA 1.567 57.546 56.048 -0.115 0.000 1.308 445 H CB 0.037 29.774 29.762 -0.042 0.000 1.375 445 H HN -0.114 nan 8.280 nan 0.000 0.495 446 V N 1.037 121.092 119.914 0.235 0.000 2.324 446 V HA -0.296 2.741 4.120 -1.805 0.000 0.250 446 V C 2.500 178.673 176.094 0.133 0.000 1.060 446 V CA 2.373 64.770 62.300 0.162 0.000 1.042 446 V CB -0.541 31.302 31.823 0.033 0.000 0.650 446 V HN 0.453 nan 8.190 nan 0.000 0.450 447 K N -1.064 119.385 120.400 0.082 0.000 2.062 447 K HA -0.208 3.029 4.320 -1.805 0.000 0.205 447 K C 2.272 178.926 176.600 0.090 0.000 1.051 447 K CA 1.598 57.921 56.287 0.059 0.000 0.941 447 K CB -0.349 32.161 32.500 0.018 0.000 0.719 447 K HN 0.507 nan 8.250 nan 0.000 0.440 448 Y N 0.799 121.104 120.300 0.009 0.000 2.181 448 Y HA -0.203 3.263 4.550 -1.807 0.000 0.288 448 Y C 1.950 177.901 175.900 0.085 0.000 1.146 448 Y CA 1.829 59.959 58.100 0.051 0.000 1.164 448 Y CB -0.297 38.215 38.460 0.087 0.000 0.982 448 Y HN 0.175 nan 8.280 nan 0.000 0.515 449 A N -0.825 122.134 122.820 0.232 0.000 1.897 449 A HA -0.107 3.130 4.320 -1.805 0.000 0.215 449 A C 2.196 179.834 177.584 0.091 0.000 1.181 449 A CA 1.942 54.085 52.037 0.177 0.000 0.620 449 A CB -1.254 17.916 19.000 0.282 0.000 0.821 449 A HN 0.488 nan 8.150 nan 0.000 0.443 450 T N -0.192 114.419 114.554 0.095 0.000 2.652 450 T HA -0.174 3.092 4.350 -1.805 0.000 0.267 450 T C 1.049 175.756 174.700 0.012 0.000 1.039 450 T CA 1.298 63.442 62.100 0.073 0.000 1.153 450 T CB -0.570 68.341 68.868 0.071 0.000 0.863 450 T HN 0.743 nan 8.240 nan 0.000 0.428 451 N N 0.780 119.456 118.700 -0.040 0.000 2.727 451 N HA -0.264 3.392 4.740 -1.805 0.000 0.249 451 N C -0.474 175.008 175.510 -0.047 0.000 1.048 451 N CA 0.533 53.532 53.050 -0.085 0.000 0.714 451 N CB -0.727 37.670 38.487 -0.151 0.000 0.959 451 N HN 0.497 nan 8.380 nan 0.000 0.544 452 K N -2.598 117.788 120.400 -0.024 0.000 3.193 452 K HA -0.281 2.956 4.320 -1.805 0.000 0.294 452 K C 0.986 177.573 176.600 -0.021 0.000 1.185 452 K CA 1.071 57.347 56.287 -0.019 0.000 0.866 452 K CB -1.700 30.785 32.500 -0.025 0.000 1.227 452 K HN 0.858 nan 8.250 nan 0.000 0.467 453 G N 0.557 109.350 108.800 -0.011 0.000 2.316 453 G HA2 -0.271 2.605 3.960 -1.805 0.000 0.203 453 G HA3 -0.271 2.605 3.960 -1.805 0.000 0.203 453 G C -0.180 174.711 174.900 -0.016 0.000 0.999 453 G CA 0.024 45.120 45.100 -0.008 0.000 0.649 453 G HN 0.396 nan 8.290 nan 0.000 0.489 454 N N 1.318 119.995 118.700 -0.038 0.000 2.968 454 N HA 0.413 4.070 4.740 -1.805 0.000 0.271 454 N C 0.106 175.590 175.510 -0.044 0.000 1.174 454 N CA -0.567 52.443 53.050 -0.066 0.000 1.096 454 N CB -0.083 38.359 38.487 -0.076 0.000 1.403 454 N HN 0.158 nan 8.380 nan 0.000 0.522 455 L N 2.460 123.687 121.223 0.006 0.000 2.514 455 L HA 0.080 3.337 4.340 -1.805 0.000 0.280 455 L C 0.553 177.546 176.870 0.205 0.000 1.223 455 L CA 0.976 55.897 54.840 0.135 0.000 0.864 455 L CB 0.380 42.612 42.059 0.287 0.000 1.118 455 L HN 0.383 nan 8.230 nan 0.000 0.494 456 R N 1.544 122.168 120.500 0.207 0.000 2.621 456 R HA 0.447 3.704 4.340 -1.805 0.000 0.292 456 R C -0.618 175.848 176.300 0.277 0.000 0.969 456 R CA -0.727 55.522 56.100 0.248 0.000 0.887 456 R CB 1.713 32.038 30.300 0.042 0.000 1.180 456 R HN 0.552 nan 8.270 nan 0.000 0.450 457 S N 1.430 117.293 115.700 0.271 0.000 2.549 457 S HA 0.410 3.797 4.470 -1.805 0.000 0.286 457 S C -0.280 174.375 174.600 0.091 0.000 1.314 457 S CA -0.138 58.120 58.200 0.098 0.000 1.062 457 S CB 1.041 64.264 63.200 0.038 0.000 0.865 457 S HN 0.675 nan 8.310 nan 0.000 0.498 458 A N 2.857 125.687 122.820 0.016 0.000 2.594 458 A HA 0.830 4.067 4.320 -1.805 0.000 0.295 458 A C -1.186 176.424 177.584 0.042 0.000 1.071 458 A CA -0.661 51.331 52.037 -0.075 0.000 0.685 458 A CB 1.209 20.059 19.000 -0.249 0.000 1.285 458 A HN 0.800 nan 8.150 nan 0.000 0.405 459 I N 0.479 121.072 120.570 0.038 0.000 2.722 459 I HA 0.652 3.739 4.170 -1.805 0.000 0.295 459 I C -1.084 175.140 176.117 0.178 0.000 1.161 459 I CA -0.107 61.326 61.300 0.221 0.000 1.032 459 I CB 2.436 40.509 38.000 0.121 0.000 1.244 459 I HN 0.604 nan 8.210 nan 0.000 0.421 460 T N 7.779 122.465 114.554 0.219 0.000 2.792 460 T HA 0.578 3.844 4.350 -1.805 0.000 0.280 460 T C -0.416 174.068 174.700 -0.360 0.000 0.990 460 T CA -0.241 61.824 62.100 -0.058 0.000 0.960 460 T CB 1.021 69.856 68.868 -0.055 0.000 0.939 460 T HN 0.304 nan 8.240 nan 0.000 0.439 461 I N 4.048 124.304 120.570 -0.524 0.000 2.390 461 I HA 0.393 3.480 4.170 -1.805 0.000 0.283 461 I C -0.431 175.307 176.117 -0.631 0.000 1.016 461 I CA -0.696 60.310 61.300 -0.490 0.000 1.151 461 I CB 0.658 38.366 38.000 -0.488 0.000 1.293 461 I HN 0.470 nan 8.210 nan 0.000 0.458 462 F N 6.705 126.551 119.950 -0.172 0.000 2.390 462 F HA 0.395 3.845 4.527 -1.795 0.000 0.307 462 F C -1.815 173.829 175.800 -0.260 0.000 1.227 462 F CA -2.081 55.727 58.000 -0.320 0.000 1.179 462 F CB -0.339 38.475 39.000 -0.309 0.000 1.280 462 F HN 0.215 nan 8.300 nan 0.000 0.548 463 P HA 0.030 nan 4.420 nan 0.000 0.269 463 P C -1.098 176.200 177.300 -0.003 0.000 1.215 463 P CA -0.337 62.636 63.100 -0.210 0.000 0.780 463 P CB 0.280 31.748 31.700 -0.387 0.000 0.898 464 Q N 1.949 121.711 119.800 -0.063 0.000 2.368 464 Q HA 0.216 3.473 4.340 -1.805 0.000 0.237 464 Q C 0.130 176.063 176.000 -0.112 0.000 0.987 464 Q CA -0.764 54.838 55.803 -0.336 0.000 0.896 464 Q CB 0.711 28.962 28.738 -0.811 0.000 1.241 464 Q HN 0.285 nan 8.270 nan 0.000 0.485 465 R N 0.536 120.961 120.500 -0.125 0.000 2.619 465 R HA -0.077 3.179 4.340 -1.805 0.000 0.268 465 R C 0.140 176.409 176.300 -0.052 0.000 0.990 465 R CA 1.412 57.491 56.100 -0.035 0.000 1.092 465 R CB 0.433 30.697 30.300 -0.060 0.000 0.935 465 R HN 0.976 nan 8.270 nan 0.000 0.415 466 T N -0.467 114.089 114.554 0.004 0.000 3.479 466 T HA 0.035 3.302 4.350 -1.805 0.000 0.197 466 T C 0.752 175.445 174.700 -0.012 0.000 0.912 466 T CA 0.233 62.320 62.100 -0.022 0.000 1.281 466 T CB -0.280 68.563 68.868 -0.042 0.000 1.588 466 T HN 0.721 nan 8.240 nan 0.000 0.389 467 D N 0.765 121.170 120.400 0.008 0.000 2.349 467 D HA 0.338 3.895 4.640 -1.805 0.000 0.214 467 D C 1.543 177.882 176.300 0.064 0.000 1.063 467 D CA 0.414 54.433 54.000 0.032 0.000 0.847 467 D CB -0.513 40.306 40.800 0.033 0.000 0.933 467 D HN 0.913 nan 8.370 nan 0.000 0.513 468 G N 0.741 109.586 108.800 0.075 0.000 2.155 468 G HA2 -0.396 2.480 3.960 -1.805 0.000 0.257 468 G HA3 -0.396 2.480 3.960 -1.805 0.000 0.257 468 G C 0.932 175.880 174.900 0.079 0.000 0.983 468 G CA 0.602 45.741 45.100 0.064 0.000 0.676 468 G HN 0.466 nan 8.290 nan 0.000 0.528 469 K N -0.883 119.612 120.400 0.159 0.000 2.358 469 K HA 0.225 3.462 4.320 -1.805 0.000 0.197 469 K C 0.602 177.167 176.600 -0.059 0.000 1.025 469 K CA 0.276 56.619 56.287 0.093 0.000 1.104 469 K CB 0.367 32.952 32.500 0.141 0.000 0.855 469 K HN 0.514 nan 8.250 nan 0.000 0.531 470 H N 0.078 119.146 119.070 -0.003 0.000 2.562 470 H HA 0.189 3.662 4.556 -1.806 0.000 0.249 470 H C -1.134 174.170 175.328 -0.040 0.000 1.195 470 H CA -0.909 55.120 56.048 -0.032 0.000 0.938 470 H CB 0.119 29.879 29.762 -0.003 0.000 1.891 470 H HN -0.028 nan 8.280 nan 0.000 0.595 471 D N 0.464 120.897 120.400 0.055 0.000 2.455 471 D HA 0.015 3.572 4.640 -1.805 0.000 0.241 471 D C -0.052 176.250 176.300 0.003 0.000 1.138 471 D CA 0.412 54.463 54.000 0.085 0.000 0.877 471 D CB 0.469 41.305 40.800 0.060 0.000 1.187 471 D HN 0.115 nan 8.370 nan 0.000 0.451 472 F N 2.465 122.452 119.950 0.062 0.000 2.404 472 F HA 0.398 3.836 4.527 -1.815 0.000 0.345 472 F C 0.996 176.826 175.800 0.050 0.000 1.110 472 F CA -0.252 57.770 58.000 0.037 0.000 1.130 472 F CB 0.798 39.826 39.000 0.048 0.000 1.129 472 F HN -0.139 nan 8.300 nan 0.000 0.500 473 R N 2.040 122.652 120.500 0.186 0.000 2.604 473 R HA 0.491 3.748 4.340 -1.805 0.000 0.281 473 R C -1.687 174.754 176.300 0.234 0.000 1.020 473 R CA -0.927 55.289 56.100 0.193 0.000 0.899 473 R CB 1.992 32.391 30.300 0.164 0.000 1.205 473 R HN 0.366 nan 8.270 nan 0.000 0.450 474 V N 3.121 123.154 119.914 0.199 0.000 2.383 474 V HA 0.148 3.185 4.120 -1.805 0.000 0.275 474 V C 0.393 176.676 176.094 0.315 0.000 1.036 474 V CA -0.360 62.066 62.300 0.211 0.000 0.889 474 V CB 1.161 33.047 31.823 0.105 0.000 0.985 474 V HN 0.736 nan 8.190 nan 0.000 0.459 475 W N 2.343 123.707 121.300 0.108 0.000 2.476 475 W HA 0.032 3.625 4.660 -1.780 0.000 0.281 475 W C 1.130 177.724 176.519 0.125 0.000 1.230 475 W CA -0.282 57.209 57.345 0.243 0.000 1.287 475 W CB -0.630 29.099 29.460 0.448 0.000 1.108 475 W HN 0.538 nan 8.180 nan 0.000 0.567 476 N N 0.136 118.913 118.700 0.129 0.000 2.374 476 N HA -0.033 3.623 4.740 -1.805 0.000 0.241 476 N C 1.306 176.653 175.510 -0.272 0.000 1.262 476 N CA 1.060 53.844 53.050 -0.443 0.000 0.880 476 N CB 0.433 38.770 38.487 -0.251 0.000 1.105 476 N HN -0.086 nan 8.380 nan 0.000 0.438 477 S N -0.027 115.470 115.700 -0.338 0.000 2.425 477 S HA 0.016 3.403 4.470 -1.805 0.000 0.225 477 S C 0.298 174.797 174.600 -0.168 0.000 1.024 477 S CA 0.460 58.557 58.200 -0.172 0.000 0.951 477 S CB 0.085 63.224 63.200 -0.102 0.000 0.796 477 S HN 0.629 nan 8.310 nan 0.000 0.498 478 Q N -0.473 119.211 119.800 -0.195 0.000 2.423 478 Q HA 0.531 3.788 4.340 -1.805 0.000 0.278 478 Q C 0.254 176.112 176.000 -0.236 0.000 1.097 478 Q CA -0.543 55.138 55.803 -0.204 0.000 0.809 478 Q CB 2.030 30.692 28.738 -0.128 0.000 1.391 478 Q HN 0.102 nan 8.270 nan 0.000 0.428 479 L N 0.531 121.609 121.223 -0.242 0.000 2.083 479 L HA -0.023 3.234 4.340 -1.805 0.000 0.209 479 L C 0.552 177.260 176.870 -0.269 0.000 1.083 479 L CA 1.302 56.014 54.840 -0.214 0.000 0.752 479 L CB -0.061 41.872 42.059 -0.209 0.000 0.899 479 L HN 0.491 nan 8.230 nan 0.000 0.433 480 I N 0.037 120.354 120.570 -0.421 0.000 2.382 480 I HA 0.321 3.408 4.170 -1.805 0.000 0.286 480 I C -0.190 175.337 176.117 -0.983 0.000 1.002 480 I CA -0.215 60.663 61.300 -0.703 0.000 1.135 480 I CB 1.245 38.725 38.000 -0.867 0.000 1.288 480 I HN 0.075 nan 8.210 nan 0.000 0.448 481 R N 4.332 124.427 120.500 -0.675 0.000 2.799 481 R HA 0.548 3.805 4.340 -1.805 0.000 0.270 481 R C -1.619 174.461 176.300 -0.368 0.000 1.010 481 R CA -1.058 54.754 56.100 -0.479 0.000 0.916 481 R CB 2.468 32.674 30.300 -0.156 0.000 1.228 481 R HN 0.359 nan 8.270 nan 0.000 0.469 482 Y N 0.104 120.452 120.300 0.081 0.000 2.361 482 Y HA 0.477 3.945 4.550 -1.804 0.000 0.332 482 Y C 0.767 176.740 175.900 0.121 0.000 1.101 482 Y CA -0.795 57.398 58.100 0.155 0.000 1.137 482 Y CB 1.659 40.291 38.460 0.287 0.000 1.207 482 Y HN 0.637 nan 8.280 nan 0.000 0.463 483 A N 1.612 124.593 122.820 0.268 0.000 2.386 483 A HA 0.620 3.856 4.320 -1.805 0.000 0.246 483 A C 0.384 177.861 177.584 -0.177 0.000 1.089 483 A CA 0.278 52.323 52.037 0.013 0.000 0.790 483 A CB -0.180 18.845 19.000 0.040 0.000 1.042 483 A HN 0.899 nan 8.150 nan 0.000 0.497 484 G N -0.620 107.920 108.800 -0.432 0.000 2.707 484 G HA2 0.576 3.453 3.960 -1.805 0.000 0.299 484 G HA3 0.576 3.453 3.960 -1.805 0.000 0.299 484 G C -1.469 173.135 174.900 -0.492 0.000 1.442 484 G CA -0.276 44.610 45.100 -0.356 0.000 1.009 484 G HN 0.530 nan 8.290 nan 0.000 0.515 485 Y N 1.391 121.710 120.300 0.032 0.000 2.361 485 Y HA 0.429 3.894 4.550 -1.807 0.000 0.337 485 Y C 0.632 176.533 175.900 0.000 0.000 0.965 485 Y CA -1.099 57.014 58.100 0.022 0.000 1.091 485 Y CB 2.144 40.617 38.460 0.021 0.000 1.182 485 Y HN 0.219 nan 8.280 nan 0.000 0.450 486 K N 3.515 123.993 120.400 0.130 0.000 2.298 486 K HA 0.252 3.489 4.320 -1.805 0.000 0.280 486 K C -0.594 176.050 176.600 0.074 0.000 1.032 486 K CA -0.359 55.973 56.287 0.075 0.000 0.958 486 K CB 0.975 33.502 32.500 0.045 0.000 0.978 486 K HN 0.732 nan 8.250 nan 0.000 0.472 487 Q N 1.839 121.666 119.800 0.046 0.000 2.348 487 Q HA 0.189 3.445 4.340 -1.805 0.000 0.271 487 Q C -1.777 174.230 176.000 0.012 0.000 1.067 487 Q CA -2.106 53.712 55.803 0.025 0.000 0.839 487 Q CB 1.614 30.361 28.738 0.016 0.000 1.354 487 Q HN 0.245 nan 8.270 nan 0.000 0.447 488 P HA -0.246 nan 4.420 nan 0.000 0.218 488 P C 0.377 177.676 177.300 -0.002 0.000 1.150 488 P CA 1.500 64.599 63.100 -0.002 0.000 0.841 488 P CB 0.287 31.982 31.700 -0.009 0.000 0.784 489 D N -1.929 118.469 120.400 -0.002 0.000 2.158 489 D HA -0.120 3.436 4.640 -1.805 0.000 0.197 489 D C 1.642 177.943 176.300 0.001 0.000 0.995 489 D CA 2.131 56.130 54.000 -0.002 0.000 0.846 489 D CB -0.578 40.220 40.800 -0.003 0.000 0.941 489 D HN 0.208 nan 8.370 nan 0.000 0.456 490 G N -1.136 107.667 108.800 0.005 0.000 2.232 490 G HA2 -0.271 2.606 3.960 -1.805 0.000 0.226 490 G HA3 -0.271 2.606 3.960 -1.805 0.000 0.226 490 G C 0.538 175.443 174.900 0.008 0.000 0.996 490 G CA 0.598 45.702 45.100 0.007 0.000 0.626 490 G HN 0.684 nan 8.290 nan 0.000 0.509 491 S N -0.336 115.369 115.700 0.007 0.000 2.641 491 S HA 0.710 4.097 4.470 -1.805 0.000 0.261 491 S C 0.015 174.621 174.600 0.011 0.000 1.257 491 S CA 0.695 58.898 58.200 0.006 0.000 0.983 491 S CB 1.777 64.979 63.200 0.003 0.000 0.990 491 S HN 0.650 nan 8.310 nan 0.000 0.572 492 T N 1.215 115.771 114.554 0.003 0.000 2.848 492 T HA 0.483 3.750 4.350 -1.805 0.000 0.285 492 T C -0.911 173.788 174.700 -0.002 0.000 0.995 492 T CA -0.588 61.514 62.100 0.004 0.000 0.970 492 T CB 0.910 69.765 68.868 -0.022 0.000 0.976 492 T HN 0.579 nan 8.240 nan 0.000 0.441 493 L N 3.352 124.608 121.223 0.054 0.000 2.295 493 L HA 0.638 3.895 4.340 -1.805 0.000 0.285 493 L C 0.894 177.813 176.870 0.080 0.000 1.035 493 L CA 0.429 55.312 54.840 0.072 0.000 0.806 493 L CB 0.598 42.730 42.059 0.122 0.000 1.214 493 L HN 0.989 nan 8.230 nan 0.000 0.426 494 G N 4.287 113.056 108.800 -0.052 0.000 2.512 494 G HA2 -0.259 2.617 3.960 -1.805 0.000 0.240 494 G HA3 -0.259 2.617 3.960 -1.805 0.000 0.240 494 G C -0.497 174.078 174.900 -0.543 0.000 1.246 494 G CA -0.120 44.898 45.100 -0.137 0.000 0.919 494 G HN 0.665 nan 8.290 nan 0.000 0.577 495 D N 1.784 122.014 120.400 -0.284 0.000 2.365 495 D HA 0.515 4.072 4.640 -1.805 0.000 0.237 495 D C -0.899 175.320 176.300 -0.134 0.000 1.190 495 D CA -1.841 51.996 54.000 -0.271 0.000 0.867 495 D CB 1.297 42.245 40.800 0.248 0.000 1.050 495 D HN -0.009 nan 8.370 nan 0.000 0.491 496 P HA -0.102 nan 4.420 nan 0.000 0.219 496 P C 0.988 178.292 177.300 0.007 0.000 1.146 496 P CA 0.930 63.993 63.100 -0.062 0.000 0.808 496 P CB 0.231 31.897 31.700 -0.057 0.000 0.779 497 A N -0.379 122.470 122.820 0.048 0.000 2.076 497 A HA -0.174 3.062 4.320 -1.805 0.000 0.220 497 A C 1.775 179.418 177.584 0.097 0.000 1.160 497 A CA 1.593 53.684 52.037 0.090 0.000 0.653 497 A CB -0.967 18.115 19.000 0.136 0.000 0.801 497 A HN 0.171 nan 8.150 nan 0.000 0.455 498 N N -0.622 118.128 118.700 0.083 0.000 2.214 498 N HA 0.135 3.792 4.740 -1.805 0.000 0.214 498 N C 1.204 176.746 175.510 0.054 0.000 1.132 498 N CA 0.307 53.418 53.050 0.101 0.000 0.856 498 N CB 0.581 39.138 38.487 0.116 0.000 1.020 498 N HN 0.213 nan 8.380 nan 0.000 0.509 499 V N 1.261 121.182 119.914 0.012 0.000 2.252 499 V HA -0.300 2.737 4.120 -1.805 0.000 0.249 499 V C 2.627 178.704 176.094 -0.028 0.000 1.056 499 V CA 1.933 64.216 62.300 -0.030 0.000 1.022 499 V CB -0.456 31.360 31.823 -0.011 0.000 0.641 499 V HN 0.375 nan 8.190 nan 0.000 0.445 500 Q N -0.817 118.982 119.800 -0.001 0.000 2.020 500 Q HA -0.257 3.000 4.340 -1.805 0.000 0.202 500 Q C 2.180 178.090 176.000 -0.149 0.000 0.982 500 Q CA 2.367 58.135 55.803 -0.059 0.000 0.838 500 Q CB -0.286 28.446 28.738 -0.010 0.000 0.899 500 Q HN 0.603 nan 8.270 nan 0.000 0.423 501 F N 1.002 120.814 119.950 -0.231 0.000 2.134 501 F HA -0.177 3.263 4.527 -1.812 0.000 0.299 501 F C 2.119 177.809 175.800 -0.183 0.000 1.097 501 F CA 1.952 59.791 58.000 -0.268 0.000 1.264 501 F CB -0.544 38.382 39.000 -0.124 0.000 1.001 501 F HN 0.054 nan 8.300 nan 0.000 0.479 502 T N 0.254 114.743 114.554 -0.109 0.000 2.699 502 T HA -0.243 3.024 4.350 -1.805 0.000 0.268 502 T C 1.753 176.359 174.700 -0.156 0.000 1.036 502 T CA 1.942 63.941 62.100 -0.167 0.000 1.147 502 T CB -0.393 68.368 68.868 -0.178 0.000 0.862 502 T HN 0.421 nan 8.240 nan 0.000 0.446 503 E N 0.434 120.549 120.200 -0.142 0.000 2.077 503 E HA -0.069 3.198 4.350 -1.805 0.000 0.193 503 E C 2.225 178.726 176.600 -0.165 0.000 0.989 503 E CA 0.908 57.244 56.400 -0.105 0.000 0.800 503 E CB -0.294 29.352 29.700 -0.090 0.000 0.746 503 E HN 0.500 nan 8.360 nan 0.000 0.452 504 I N 0.773 121.170 120.570 -0.288 0.000 2.286 504 I HA -0.309 2.778 4.170 -1.805 0.000 0.248 504 I C 2.416 178.349 176.117 -0.306 0.000 1.115 504 I CA 0.651 61.768 61.300 -0.304 0.000 1.392 504 I CB -0.293 37.469 38.000 -0.398 0.000 1.065 504 I HN 0.249 nan 8.210 nan 0.000 0.418 505 C N 0.667 119.716 119.300 -0.418 0.000 2.429 505 C HA -0.130 3.247 4.460 -1.805 0.000 0.277 505 C C 2.698 177.678 174.990 -0.017 0.000 1.262 505 C CA 0.173 59.017 59.018 -0.291 0.000 1.733 505 C CB -0.766 26.716 27.740 -0.431 0.000 2.010 505 C HN 0.426 nan 8.230 nan 0.000 0.483 506 I N 0.940 121.538 120.570 0.047 0.000 2.163 506 I HA -0.243 2.844 4.170 -1.805 0.000 0.243 506 I C 2.562 178.672 176.117 -0.012 0.000 1.085 506 I CA 1.628 62.975 61.300 0.078 0.000 1.347 506 I CB -1.734 36.305 38.000 0.065 0.000 1.044 506 I HN 0.492 nan 8.210 nan 0.000 0.408 507 Q N 0.255 120.013 119.800 -0.071 0.000 2.297 507 Q HA -0.186 3.070 4.340 -1.805 0.000 0.208 507 Q C 1.614 177.538 176.000 -0.128 0.000 0.981 507 Q CA 1.225 56.961 55.803 -0.112 0.000 0.876 507 Q CB 0.175 28.823 28.738 -0.150 0.000 0.921 507 Q HN 0.592 nan 8.270 nan 0.000 0.446 508 Q N -2.314 117.420 119.800 -0.110 0.000 2.194 508 Q HA 0.202 3.459 4.340 -1.805 0.000 0.214 508 Q C 0.448 176.405 176.000 -0.072 0.000 0.838 508 Q CA 0.499 56.235 55.803 -0.112 0.000 0.972 508 Q CB 1.758 30.417 28.738 -0.132 0.000 1.131 508 Q HN 0.450 nan 8.270 nan 0.000 0.498 509 G N 0.662 109.446 108.800 -0.027 0.000 2.227 509 G HA2 -0.191 2.686 3.960 -1.805 0.000 0.168 509 G HA3 -0.191 2.686 3.960 -1.805 0.000 0.168 509 G C -0.582 174.350 174.900 0.053 0.000 1.006 509 G CA -0.681 44.413 45.100 -0.011 0.000 0.684 509 G HN 0.296 nan 8.290 nan 0.000 0.489 510 W N 2.923 124.159 121.300 -0.107 0.000 2.251 510 W HA 0.599 4.170 4.660 -1.814 0.000 0.327 510 W C 0.443 176.936 176.519 -0.043 0.000 1.361 510 W CA -0.203 57.095 57.345 -0.080 0.000 1.234 510 W CB 0.514 29.924 29.460 -0.082 0.000 1.212 510 W HN 0.044 nan 8.180 nan 0.000 0.557 511 K N 5.182 125.253 120.400 -0.548 0.000 2.262 511 K HA 0.523 3.760 4.320 -1.805 0.000 0.282 511 K C -0.206 175.724 176.600 -1.116 0.000 1.066 511 K CA -0.422 55.514 56.287 -0.585 0.000 0.901 511 K CB 0.703 32.990 32.500 -0.355 0.000 1.089 511 K HN 0.453 nan 8.250 nan 0.000 0.476 512 A N 4.723 127.038 122.820 -0.842 0.000 2.290 512 A HA 0.371 3.608 4.320 -1.805 0.000 0.310 512 A C -1.879 175.420 177.584 -0.475 0.000 1.202 512 A CA -1.431 50.068 52.037 -0.897 0.000 0.837 512 A CB 0.490 19.325 19.000 -0.275 0.000 1.139 512 A HN 0.545 nan 8.150 nan 0.000 0.509 513 P HA -0.027 nan 4.420 nan 0.000 0.229 513 P C 0.067 177.243 177.300 -0.207 0.000 1.160 513 P CA 0.098 63.091 63.100 -0.179 0.000 0.777 513 P CB 0.177 31.857 31.700 -0.033 0.000 0.814 514 R N -1.345 118.945 120.500 -0.352 0.000 3.422 514 R HA -0.112 3.145 4.340 -1.805 0.000 0.267 514 R C 0.623 176.729 176.300 -0.324 0.000 1.074 514 R CA 0.905 56.557 56.100 -0.748 0.000 0.718 514 R CB -2.659 27.274 30.300 -0.612 0.000 1.157 514 R HN 0.370 nan 8.270 nan 0.000 0.440 515 G N -0.736 108.046 108.800 -0.031 0.000 2.552 515 G HA2 0.420 3.297 3.960 -1.805 0.000 0.318 515 G HA3 0.420 3.297 3.960 -1.805 0.000 0.318 515 G C 0.688 175.675 174.900 0.144 0.000 1.240 515 G CA -0.408 44.732 45.100 0.067 0.000 1.002 515 G HN 0.198 nan 8.290 nan 0.000 0.493 516 R N -1.209 119.317 120.500 0.044 0.000 2.148 516 R HA 0.096 3.353 4.340 -1.805 0.000 0.227 516 R C 0.232 176.271 176.300 -0.435 0.000 1.103 516 R CA 1.117 57.116 56.100 -0.168 0.000 0.983 516 R CB -0.168 29.973 30.300 -0.265 0.000 0.874 516 R HN 0.391 nan 8.270 nan 0.000 0.451 517 F N 0.789 120.792 119.950 0.088 0.000 2.623 517 F HA 0.267 3.709 4.527 -1.808 0.000 0.361 517 F C -0.951 174.971 175.800 0.204 0.000 1.469 517 F CA -1.126 56.781 58.000 -0.154 0.000 1.126 517 F CB 0.786 39.541 39.000 -0.409 0.000 1.221 517 F HN -0.180 nan 8.300 nan 0.000 0.536 518 D N 1.452 122.150 120.400 0.495 0.000 2.295 518 D HA 0.178 3.735 4.640 -1.805 0.000 0.248 518 D C 0.189 176.831 176.300 0.570 0.000 1.154 518 D CA 0.026 54.353 54.000 0.545 0.000 0.857 518 D CB 2.093 43.258 40.800 0.609 0.000 1.117 518 D HN -0.086 nan 8.370 nan 0.000 0.468 519 V N 3.647 123.830 119.914 0.449 0.000 2.529 519 V HA -0.013 3.024 4.120 -1.805 0.000 0.292 519 V C 1.028 177.182 176.094 0.100 0.000 1.028 519 V CA -0.298 62.121 62.300 0.199 0.000 1.074 519 V CB 0.136 32.026 31.823 0.112 0.000 0.958 519 V HN 0.368 nan 8.190 nan 0.000 0.481 520 L N 8.426 129.600 121.223 -0.082 0.000 2.467 520 L HA 0.259 3.516 4.340 -1.805 0.000 0.270 520 L C -1.645 175.027 176.870 -0.330 0.000 1.205 520 L CA -1.191 53.457 54.840 -0.321 0.000 0.828 520 L CB 0.553 42.533 42.059 -0.132 0.000 1.101 520 L HN 0.489 nan 8.230 nan 0.000 0.479 521 P HA 0.201 nan 4.420 nan 0.000 0.276 521 P C -0.980 176.238 177.300 -0.136 0.000 1.252 521 P CA -0.507 62.378 63.100 -0.360 0.000 0.802 521 P CB 0.847 32.173 31.700 -0.623 0.000 1.035 522 L N 1.293 122.513 121.223 -0.005 0.000 2.371 522 L HA 0.349 3.606 4.340 -1.805 0.000 0.272 522 L C 0.660 177.587 176.870 0.096 0.000 1.124 522 L CA -0.430 54.470 54.840 0.100 0.000 0.816 522 L CB 0.251 42.412 42.059 0.170 0.000 1.129 522 L HN 0.241 nan 8.230 nan 0.000 0.448 523 L N 5.077 126.382 121.223 0.137 0.000 2.353 523 L HA 0.477 3.734 4.340 -1.805 0.000 0.270 523 L C -1.002 175.848 176.870 -0.034 0.000 1.003 523 L CA -0.318 54.513 54.840 -0.014 0.000 0.862 523 L CB 1.035 43.089 42.059 -0.009 0.000 1.221 523 L HN 0.516 nan 8.230 nan 0.000 0.430 524 L N 4.162 125.370 121.223 -0.025 0.000 2.313 524 L HA 0.492 3.748 4.340 -1.805 0.000 0.283 524 L C -0.286 176.527 176.870 -0.094 0.000 1.013 524 L CA -0.380 54.463 54.840 0.006 0.000 0.816 524 L CB 1.953 44.050 42.059 0.063 0.000 1.236 524 L HN 0.550 nan 8.230 nan 0.000 0.419 525 Q N 3.097 122.856 119.800 -0.068 0.000 2.333 525 Q HA 0.716 3.973 4.340 -1.805 0.000 0.268 525 Q C -1.411 174.485 176.000 -0.173 0.000 1.007 525 Q CA -0.600 55.129 55.803 -0.123 0.000 0.810 525 Q CB 2.145 30.885 28.738 0.004 0.000 1.264 525 Q HN 0.769 nan 8.270 nan 0.000 0.452 526 A N 4.235 126.881 122.820 -0.290 0.000 2.330 526 A HA 0.446 3.683 4.320 -1.805 0.000 0.327 526 A C 0.090 177.226 177.584 -0.746 0.000 1.155 526 A CA -0.468 51.166 52.037 -0.672 0.000 0.803 526 A CB 0.808 19.643 19.000 -0.275 0.000 1.208 526 A HN 1.043 nan 8.150 nan 0.000 0.477 527 N N 0.566 118.500 118.700 -1.277 0.000 2.714 527 N HA -0.221 3.435 4.740 -1.805 0.000 0.250 527 N C 1.005 176.325 175.510 -0.316 0.000 1.117 527 N CA 2.022 54.733 53.050 -0.566 0.000 0.719 527 N CB -0.910 37.424 38.487 -0.254 0.000 1.081 527 N HN 2.130 nan 8.380 nan 0.000 0.557 528 G N -1.043 107.575 108.800 -0.302 0.000 2.175 528 G HA2 -0.363 2.514 3.960 -1.805 0.000 0.265 528 G HA3 -0.363 2.514 3.960 -1.805 0.000 0.265 528 G C 0.355 175.184 174.900 -0.118 0.000 0.979 528 G CA 0.677 45.673 45.100 -0.172 0.000 0.663 528 G HN 0.556 nan 8.290 nan 0.000 0.533 529 N N 1.146 119.745 118.700 -0.168 0.000 2.399 529 N HA 0.230 3.886 4.740 -1.805 0.000 0.250 529 N C 0.158 175.580 175.510 -0.148 0.000 1.272 529 N CA -0.247 52.745 53.050 -0.097 0.000 0.928 529 N CB 0.292 38.721 38.487 -0.096 0.000 1.158 529 N HN 0.183 nan 8.380 nan 0.000 0.463 530 D N 1.380 121.743 120.400 -0.062 0.000 2.525 530 D HA 0.045 3.602 4.640 -1.805 0.000 0.235 530 D C -1.834 174.298 176.300 -0.279 0.000 1.137 530 D CA -0.173 53.740 54.000 -0.146 0.000 0.868 530 D CB 0.107 40.961 40.800 0.089 0.000 1.180 530 D HN 0.292 nan 8.370 nan 0.000 0.465 531 P HA 0.202 nan 4.420 nan 0.000 0.276 531 P C -0.628 176.463 177.300 -0.348 0.000 1.244 531 P CA -0.310 62.463 63.100 -0.545 0.000 0.801 531 P CB 1.270 32.237 31.700 -1.221 0.000 1.006 532 E N 0.545 120.586 120.200 -0.265 0.000 2.256 532 E HA 0.439 3.706 4.350 -1.805 0.000 0.267 532 E C -0.506 175.818 176.600 -0.459 0.000 0.892 532 E CA -0.983 55.218 56.400 -0.330 0.000 0.775 532 E CB 1.666 31.172 29.700 -0.323 0.000 1.207 532 E HN 0.353 nan 8.360 nan 0.000 0.420 533 L N 2.701 123.574 121.223 -0.584 0.000 2.371 533 L HA 0.424 3.680 4.340 -1.805 0.000 0.272 533 L C -0.850 175.437 176.870 -0.972 0.000 1.124 533 L CA 0.047 54.567 54.840 -0.535 0.000 0.816 533 L CB 0.185 42.044 42.059 -0.333 0.000 1.129 533 L HN 0.455 nan 8.230 nan 0.000 0.448 534 F N 0.500 120.235 119.950 -0.359 0.000 2.615 534 F HA 0.275 3.010 4.527 -2.988 0.000 0.312 534 F C -0.177 175.411 175.800 -0.353 0.000 1.119 534 F CA -0.666 56.986 58.000 -0.580 0.000 0.979 534 F CB 1.680 39.948 39.000 -1.220 0.000 1.266 534 F HN 0.337 nan 8.300 nan 0.000 0.444 535 Q N 3.813 123.573 119.800 -0.066 0.000 2.349 535 Q HA 0.490 3.747 4.340 -1.805 0.000 0.254 535 Q C -0.431 175.717 176.000 0.246 0.000 0.980 535 Q CA -0.515 55.344 55.803 0.094 0.000 0.924 535 Q CB 0.776 29.595 28.738 0.135 0.000 1.209 535 Q HN 0.673 nan 8.270 nan 0.000 0.445 536 I N 7.033 127.777 120.570 0.291 0.000 2.906 536 I HA -0.073 3.014 4.170 -1.805 0.000 0.301 536 I C -1.873 174.374 176.117 0.217 0.000 1.221 536 I CA -1.249 60.231 61.300 0.301 0.000 1.435 536 I CB 0.014 38.098 38.000 0.140 0.000 1.345 536 I HN 0.477 nan 8.210 nan 0.000 0.558 537 P HA -0.015 nan 4.420 nan 0.000 0.260 537 P C -1.974 175.388 177.300 0.103 0.000 1.172 537 P CA -0.741 62.444 63.100 0.142 0.000 0.760 537 P CB 0.057 31.818 31.700 0.102 0.000 0.773 538 P HA -0.208 nan 4.420 nan 0.000 0.217 538 P C 1.274 178.615 177.300 0.069 0.000 1.148 538 P CA 1.379 64.533 63.100 0.090 0.000 0.828 538 P CB -0.177 31.579 31.700 0.093 0.000 0.783 539 E N -0.121 120.114 120.200 0.059 0.000 2.482 539 E HA -0.079 3.188 4.350 -1.805 0.000 0.196 539 E C 1.438 178.060 176.600 0.036 0.000 1.047 539 E CA 0.743 57.169 56.400 0.044 0.000 0.869 539 E CB -0.835 28.888 29.700 0.038 0.000 0.836 539 E HN 0.322 nan 8.360 nan 0.000 0.520 540 L N 0.743 121.989 121.223 0.039 0.000 2.554 540 L HA 0.151 3.408 4.340 -1.805 0.000 0.225 540 L C 0.585 177.475 176.870 0.034 0.000 1.104 540 L CA -0.046 54.812 54.840 0.029 0.000 0.866 540 L CB 0.607 42.675 42.059 0.015 0.000 1.047 540 L HN -0.112 nan 8.230 nan 0.000 0.468 541 V N 2.447 122.385 119.914 0.040 0.000 2.299 541 V HA 0.114 3.151 4.120 -1.805 0.000 0.255 541 V C 0.117 176.246 176.094 0.058 0.000 1.100 541 V CA -0.484 61.840 62.300 0.041 0.000 0.938 541 V CB 0.867 32.709 31.823 0.031 0.000 1.139 541 V HN 0.081 nan 8.190 nan 0.000 0.490 542 L N 5.387 126.648 121.223 0.062 0.000 2.418 542 L HA 0.360 3.617 4.340 -1.805 0.000 0.274 542 L C 0.206 177.119 176.870 0.071 0.000 1.135 542 L CA 0.873 55.743 54.840 0.050 0.000 0.870 542 L CB 0.100 42.183 42.059 0.040 0.000 1.154 542 L HN 0.643 nan 8.230 nan 0.000 0.462 543 E N 3.346 123.569 120.200 0.038 0.000 2.277 543 E HA 0.588 3.855 4.350 -1.805 0.000 0.266 543 E C -1.387 175.168 176.600 -0.075 0.000 0.901 543 E CA -1.031 55.393 56.400 0.040 0.000 0.782 543 E CB 2.449 32.205 29.700 0.093 0.000 1.228 543 E HN 0.383 nan 8.360 nan 0.000 0.424 544 V N 3.374 123.206 119.914 -0.136 0.000 2.409 544 V HA 0.332 3.369 4.120 -1.805 0.000 0.291 544 V C -2.284 173.769 176.094 -0.069 0.000 1.020 544 V CA -1.989 60.176 62.300 -0.223 0.000 0.848 544 V CB 1.397 32.841 31.823 -0.631 0.000 0.990 544 V HN 0.552 nan 8.190 nan 0.000 0.430 545 P HA 0.292 nan 4.420 nan 0.000 0.275 545 P C -0.841 176.506 177.300 0.079 0.000 1.227 545 P CA -0.213 62.890 63.100 0.006 0.000 0.781 545 P CB 0.855 32.559 31.700 0.007 0.000 0.906 546 I N 4.374 125.038 120.570 0.156 0.000 2.304 546 I HA 0.317 3.404 4.170 -1.805 0.000 0.291 546 I C 1.146 177.478 176.117 0.358 0.000 1.018 546 I CA -0.308 61.163 61.300 0.284 0.000 1.260 546 I CB 0.169 38.430 38.000 0.435 0.000 1.390 546 I HN 0.430 nan 8.210 nan 0.000 0.475 547 R N 5.282 125.939 120.500 0.262 0.000 2.888 547 R HA 0.521 3.778 4.340 -1.805 0.000 0.264 547 R C -1.231 175.091 176.300 0.036 0.000 1.045 547 R CA -0.706 55.540 56.100 0.245 0.000 0.962 547 R CB 2.132 32.554 30.300 0.204 0.000 1.210 547 R HN 0.557 nan 8.270 nan 0.000 0.479 548 H N 1.596 120.550 119.070 -0.192 0.000 2.469 548 H HA 0.298 3.771 4.556 -1.806 0.000 0.342 548 H C -1.684 173.356 175.328 -0.481 0.000 1.115 548 H CA -1.962 53.815 56.048 -0.452 0.000 1.204 548 H CB 2.502 31.903 29.762 -0.601 0.000 1.492 548 H HN 0.354 nan 8.280 nan 0.000 0.499 549 P HA -0.028 nan 4.420 nan 0.000 0.230 549 P C 0.574 177.569 177.300 -0.508 0.000 1.158 549 P CA 1.026 63.453 63.100 -1.121 0.000 0.769 549 P CB 0.740 31.545 31.700 -1.492 0.000 0.807 550 K N -1.929 118.296 120.400 -0.292 0.000 2.462 550 K HA 0.214 3.451 4.320 -1.805 0.000 0.201 550 K C 0.364 176.822 176.600 -0.237 0.000 1.268 550 K CA -0.023 56.099 56.287 -0.275 0.000 0.933 550 K CB 0.493 32.721 32.500 -0.453 0.000 1.162 550 K HN 0.028 nan 8.250 nan 0.000 0.527 551 F N 1.645 121.472 119.950 -0.205 0.000 2.350 551 F HA 0.080 3.524 4.527 -1.806 0.000 0.365 551 F C 0.996 176.481 175.800 -0.525 0.000 1.122 551 F CA -0.837 56.781 58.000 -0.637 0.000 1.139 551 F CB 1.199 39.396 39.000 -1.339 0.000 1.220 551 F HN 0.012 nan 8.300 nan 0.000 0.499 552 D N 4.598 124.918 120.400 -0.133 0.000 2.178 552 D HA -0.179 3.378 4.640 -1.805 0.000 0.202 552 D C 1.943 178.266 176.300 0.038 0.000 0.974 552 D CA 1.208 55.201 54.000 -0.011 0.000 0.841 552 D CB 0.058 40.900 40.800 0.070 0.000 0.953 552 D HN 0.645 nan 8.370 nan 0.000 0.478 553 W N -0.588 120.816 121.300 0.173 0.000 2.825 553 W HA -0.023 3.554 4.660 -1.806 0.000 0.243 553 W C 1.298 177.898 176.519 0.135 0.000 1.293 553 W CA -0.476 56.934 57.345 0.108 0.000 1.403 553 W CB -1.323 28.154 29.460 0.029 0.000 1.134 553 W HN -0.083 nan 8.180 nan 0.000 0.666 554 F N 3.813 123.667 119.950 -0.160 0.000 2.216 554 F HA -0.203 3.240 4.527 -1.806 0.000 0.300 554 F C 2.602 178.480 175.800 0.130 0.000 1.085 554 F CA 2.750 60.724 58.000 -0.043 0.000 1.326 554 F CB -0.086 38.779 39.000 -0.224 0.000 1.027 554 F HN -0.144 nan 8.300 nan 0.000 0.497 555 K N -0.713 119.843 120.400 0.260 0.000 2.147 555 K HA -0.186 3.050 4.320 -1.805 0.000 0.205 555 K C 1.245 177.911 176.600 0.111 0.000 1.049 555 K CA 1.806 58.202 56.287 0.182 0.000 0.936 555 K CB -0.638 31.954 32.500 0.153 0.000 0.722 555 K HN 0.139 nan 8.250 nan 0.000 0.446 556 D N 1.365 121.840 120.400 0.125 0.000 2.351 556 D HA -0.068 3.489 4.640 -1.805 0.000 0.216 556 D C 1.700 178.023 176.300 0.039 0.000 0.968 556 D CA 0.719 54.773 54.000 0.090 0.000 0.899 556 D CB -0.041 40.827 40.800 0.114 0.000 0.907 556 D HN 0.298 nan 8.370 nan 0.000 0.514 557 L N -0.547 120.667 121.223 -0.015 0.000 2.395 557 L HA 0.085 3.342 4.340 -1.805 0.000 0.218 557 L C 1.516 178.382 176.870 -0.007 0.000 1.130 557 L CA 0.519 55.316 54.840 -0.072 0.000 0.826 557 L CB -0.382 41.527 42.059 -0.250 0.000 0.941 557 L HN 0.086 nan 8.230 nan 0.000 0.451 558 G N 0.981 109.795 108.800 0.024 0.000 2.198 558 G HA2 -0.266 2.611 3.960 -1.805 0.000 0.257 558 G HA3 -0.266 2.611 3.960 -1.805 0.000 0.257 558 G C 0.004 174.941 174.900 0.062 0.000 1.042 558 G CA -0.175 44.967 45.100 0.070 0.000 0.791 558 G HN 0.224 nan 8.290 nan 0.000 0.502 559 L N 0.044 121.259 121.223 -0.013 0.000 2.334 559 L HA 0.722 3.978 4.340 -1.805 0.000 0.277 559 L C 0.718 177.482 176.870 -0.177 0.000 1.075 559 L CA -0.512 54.268 54.840 -0.099 0.000 0.804 559 L CB 1.410 43.404 42.059 -0.108 0.000 1.174 559 L HN 0.447 nan 8.230 nan 0.000 0.438 560 K N 2.057 122.174 120.400 -0.472 0.000 2.556 560 K HA 0.483 3.720 4.320 -1.805 0.000 0.274 560 K C -1.983 174.639 176.600 0.036 0.000 0.966 560 K CA -0.975 55.157 56.287 -0.260 0.000 0.865 560 K CB 2.598 34.855 32.500 -0.406 0.000 1.444 560 K HN 0.564 nan 8.250 nan 0.000 0.433 561 W N 2.337 123.644 121.300 0.012 0.000 3.062 561 W HA 0.359 3.939 4.660 -1.800 0.000 0.336 561 W C -1.149 175.486 176.519 0.193 0.000 1.224 561 W CA -0.887 56.544 57.345 0.143 0.000 1.159 561 W CB 1.846 31.291 29.460 -0.026 0.000 1.454 561 W HN 0.702 nan 8.180 nan 0.000 0.569 562 Y N 0.137 120.414 120.300 -0.037 0.000 2.301 562 Y HA 0.543 4.013 4.550 -1.799 0.000 0.328 562 Y C 1.006 177.148 175.900 0.404 0.000 1.242 562 Y CA -0.082 58.052 58.100 0.057 0.000 1.323 562 Y CB 0.273 38.629 38.460 -0.173 0.000 1.266 562 Y HN 0.454 nan 8.280 nan 0.000 0.527 563 G N 1.463 110.533 108.800 0.450 0.000 2.572 563 G HA2 0.002 2.878 3.960 -1.805 0.000 0.216 563 G HA3 0.002 2.878 3.960 -1.805 0.000 0.216 563 G C -0.323 174.934 174.900 0.595 0.000 1.133 563 G CA 0.089 45.511 45.100 0.537 0.000 0.791 563 G HN 0.525 nan 8.290 nan 0.000 0.538 564 L N 2.268 123.820 121.223 0.548 0.000 2.295 564 L HA 0.487 3.743 4.340 -1.805 0.000 0.281 564 L C -2.380 174.653 176.870 0.271 0.000 1.018 564 L CA -2.697 52.340 54.840 0.328 0.000 0.841 564 L CB 1.916 44.096 42.059 0.202 0.000 1.218 564 L HN -0.197 nan 8.230 nan 0.000 0.424 565 P HA 0.359 nan 4.420 nan 0.000 0.292 565 P C -1.363 175.836 177.300 -0.169 0.000 1.326 565 P CA -0.326 62.641 63.100 -0.221 0.000 0.787 565 P CB 1.412 32.630 31.700 -0.803 0.000 0.903 566 A N 4.374 127.095 122.820 -0.165 0.000 2.702 566 A HA 0.390 3.627 4.320 -1.805 0.000 0.305 566 A C -0.367 176.969 177.584 -0.413 0.000 1.213 566 A CA -0.622 51.246 52.037 -0.282 0.000 0.745 566 A CB 0.632 19.493 19.000 -0.231 0.000 1.161 566 A HN 0.289 nan 8.150 nan 0.000 0.445 567 V N 2.738 122.237 119.914 -0.692 0.000 2.521 567 V HA 0.260 3.297 4.120 -1.805 0.000 0.286 567 V C 1.240 176.870 176.094 -0.773 0.000 1.034 567 V CA 1.230 63.066 62.300 -0.774 0.000 1.045 567 V CB 1.058 32.244 31.823 -1.063 0.000 0.974 567 V HN 1.080 nan 8.190 nan 0.000 0.480 568 S N 1.769 117.227 115.700 -0.404 0.000 2.733 568 S HA 0.056 3.443 4.470 -1.805 0.000 0.247 568 S C 0.840 175.377 174.600 -0.104 0.000 1.043 568 S CA -0.040 58.017 58.200 -0.240 0.000 1.066 568 S CB -0.061 63.038 63.200 -0.169 0.000 1.045 568 S HN 0.791 nan 8.310 nan 0.000 0.586 569 N N 1.128 119.766 118.700 -0.104 0.000 2.203 569 N HA 0.296 3.953 4.740 -1.805 0.000 0.207 569 N C 0.151 175.675 175.510 0.023 0.000 1.130 569 N CA -0.253 52.778 53.050 -0.032 0.000 0.861 569 N CB -0.272 38.189 38.487 -0.045 0.000 1.005 569 N HN 0.383 nan 8.380 nan 0.000 0.507 570 M N 0.298 119.928 119.600 0.051 0.000 2.369 570 M HA 0.360 3.757 4.480 -1.805 0.000 0.291 570 M C -0.538 175.875 176.300 0.188 0.000 1.178 570 M CA -0.876 54.499 55.300 0.124 0.000 0.996 570 M CB 1.719 34.414 32.600 0.158 0.000 1.472 570 M HN 0.022 nan 8.290 nan 0.000 0.496 571 L N 2.077 123.410 121.223 0.184 0.000 2.333 571 L HA 0.494 3.750 4.340 -1.805 0.000 0.280 571 L C -1.460 175.521 176.870 0.185 0.000 1.004 571 L CA -0.949 53.994 54.840 0.172 0.000 0.820 571 L CB 1.382 43.495 42.059 0.090 0.000 1.247 571 L HN 0.533 nan 8.230 nan 0.000 0.416 572 L N 5.102 126.444 121.223 0.199 0.000 2.260 572 L HA 0.411 3.668 4.340 -1.805 0.000 0.289 572 L C -0.342 176.560 176.870 0.053 0.000 1.057 572 L CA 0.397 55.246 54.840 0.016 0.000 0.811 572 L CB 1.066 43.128 42.059 0.005 0.000 1.184 572 L HN 0.688 nan 8.230 nan 0.000 0.429 573 E N 6.057 126.205 120.200 -0.087 0.000 2.113 573 E HA 0.455 3.721 4.350 -1.805 0.000 0.273 573 E C -1.428 175.100 176.600 -0.121 0.000 0.924 573 E CA -0.487 55.875 56.400 -0.062 0.000 0.764 573 E CB 0.912 30.568 29.700 -0.073 0.000 1.104 573 E HN 0.702 nan 8.360 nan 0.000 0.406 574 I N 2.890 123.399 120.570 -0.102 0.000 2.466 574 I HA 0.301 3.388 4.170 -1.805 0.000 0.289 574 I C 0.798 176.685 176.117 -0.384 0.000 1.026 574 I CA -0.659 60.443 61.300 -0.329 0.000 1.078 574 I CB 2.085 39.864 38.000 -0.368 0.000 1.249 574 I HN 0.829 nan 8.210 nan 0.000 0.429 575 G N 4.195 112.711 108.800 -0.473 0.000 2.379 575 G HA2 -0.122 2.755 3.960 -1.805 0.000 0.297 575 G HA3 -0.122 2.755 3.960 -1.805 0.000 0.297 575 G C 1.056 175.991 174.900 0.059 0.000 1.004 575 G CA 0.867 45.895 45.100 -0.120 0.000 0.921 575 G HN 1.601 nan 8.290 nan 0.000 0.511 576 G N -2.120 106.675 108.800 -0.008 0.000 2.205 576 G HA2 -0.259 2.618 3.960 -1.805 0.000 0.261 576 G HA3 -0.259 2.618 3.960 -1.805 0.000 0.261 576 G C 0.506 175.377 174.900 -0.048 0.000 0.980 576 G CA 0.633 45.740 45.100 0.012 0.000 0.632 576 G HN 1.304 nan 8.290 nan 0.000 0.533 577 L N 0.577 121.718 121.223 -0.136 0.000 2.375 577 L HA 0.590 3.847 4.340 -1.805 0.000 0.271 577 L C 0.365 177.009 176.870 -0.377 0.000 1.107 577 L CA -0.487 54.160 54.840 -0.321 0.000 0.806 577 L CB 1.135 42.884 42.059 -0.517 0.000 1.146 577 L HN 0.126 nan 8.230 nan 0.000 0.447 578 E N 2.561 122.474 120.200 -0.478 0.000 2.145 578 E HA 0.318 3.585 4.350 -1.805 0.000 0.262 578 E C -1.465 174.877 176.600 -0.431 0.000 0.883 578 E CA -0.348 55.866 56.400 -0.310 0.000 0.748 578 E CB 1.415 31.023 29.700 -0.155 0.000 1.140 578 E HN 0.296 nan 8.360 nan 0.000 0.417 579 F N 2.026 121.954 119.950 -0.036 0.000 2.309 579 F HA 0.087 3.529 4.527 -1.808 0.000 0.366 579 F C 1.533 177.372 175.800 0.065 0.000 1.104 579 F CA -0.429 57.572 58.000 0.002 0.000 1.179 579 F CB 0.960 39.939 39.000 -0.036 0.000 1.437 579 F HN 0.394 nan 8.300 nan 0.000 0.528 580 S N 1.036 116.856 115.700 0.200 0.000 2.481 580 S HA 0.240 3.627 4.470 -1.805 0.000 0.231 580 S C 0.795 175.523 174.600 0.213 0.000 0.996 580 S CA 0.241 58.543 58.200 0.170 0.000 0.942 580 S CB 0.086 63.364 63.200 0.129 0.000 0.768 580 S HN 0.465 nan 8.310 nan 0.000 0.520 581 A N 0.836 123.834 122.820 0.297 0.000 2.357 581 A HA 0.614 3.851 4.320 -1.805 0.000 0.295 581 A C -0.130 177.694 177.584 0.401 0.000 1.121 581 A CA -0.599 51.646 52.037 0.346 0.000 0.742 581 A CB 0.558 19.788 19.000 0.383 0.000 1.181 581 A HN 1.046 nan 8.150 nan 0.000 0.454 582 C N 0.465 119.952 119.300 0.311 0.000 2.971 582 C HA 0.410 3.786 4.460 -1.805 0.000 0.239 582 C C -2.899 172.238 174.990 0.245 0.000 1.647 582 C CA -1.502 57.662 59.018 0.243 0.000 1.088 582 C CB -0.612 27.298 27.740 0.284 0.000 1.982 582 C HN 0.563 nan 8.230 nan 0.000 0.643 583 P HA 0.296 nan 4.420 nan 0.000 0.264 583 P C -0.534 176.772 177.300 0.010 0.000 1.183 583 P CA 1.116 64.174 63.100 -0.071 0.000 0.763 583 P CB 0.305 31.928 31.700 -0.128 0.000 0.807 584 F N -0.392 119.469 119.950 -0.149 0.000 2.613 584 F HA 0.787 4.232 4.527 -1.804 0.000 0.314 584 F C -0.754 174.941 175.800 -0.174 0.000 1.075 584 F CA -1.197 56.730 58.000 -0.121 0.000 0.945 584 F CB 1.541 40.360 39.000 -0.302 0.000 1.310 584 F HN 0.405 nan 8.300 nan 0.000 0.467 585 S N 0.066 115.837 115.700 0.119 0.000 2.556 585 S HA 0.943 4.330 4.470 -1.805 0.000 0.271 585 S C -0.791 173.761 174.600 -0.080 0.000 1.135 585 S CA -0.154 58.049 58.200 0.004 0.000 0.858 585 S CB 1.491 64.781 63.200 0.150 0.000 1.114 585 S HN 1.556 nan 8.310 nan 0.000 0.468 586 G N 0.032 108.740 108.800 -0.153 0.000 3.418 586 G HA2 0.735 3.612 3.960 -1.805 0.000 0.179 586 G HA3 0.735 3.612 3.960 -1.805 0.000 0.179 586 G C -1.588 173.303 174.900 -0.015 0.000 1.212 586 G CA -0.224 44.713 45.100 -0.271 0.000 0.935 586 G HN 1.224 nan 8.290 nan 0.000 0.716 587 W N -1.396 119.903 121.300 -0.001 0.000 3.118 587 W HA 0.790 4.366 4.660 -1.807 0.000 0.328 587 W C -1.564 174.952 176.519 -0.003 0.000 1.239 587 W CA -2.224 55.134 57.345 0.022 0.000 1.176 587 W CB 0.384 29.904 29.460 0.099 0.000 1.433 587 W HN 0.461 nan 8.180 nan 0.000 0.562 588 Y N 2.718 123.203 120.300 0.308 0.000 2.397 588 Y HA 0.219 3.686 4.550 -1.806 0.000 0.335 588 Y C 1.081 177.047 175.900 0.111 0.000 1.213 588 Y CA -0.418 57.742 58.100 0.099 0.000 1.391 588 Y CB 1.089 39.507 38.460 -0.070 0.000 1.293 588 Y HN 0.429 nan 8.280 nan 0.000 0.557 589 M N 2.392 122.135 119.600 0.239 0.000 2.233 589 M HA 0.278 3.675 4.480 -1.805 0.000 0.355 589 M C 1.201 177.502 176.300 0.002 0.000 1.191 589 M CA 0.123 55.501 55.300 0.130 0.000 1.101 589 M CB 1.150 33.805 32.600 0.091 0.000 1.592 589 M HN 0.904 nan 8.290 nan 0.000 0.461 590 G N 1.211 109.970 108.800 -0.068 0.000 2.469 590 G HA2 -0.269 2.608 3.960 -1.805 0.000 0.220 590 G HA3 -0.269 2.608 3.960 -1.805 0.000 0.220 590 G C 1.164 175.911 174.900 -0.256 0.000 1.136 590 G CA 1.588 46.562 45.100 -0.211 0.000 0.759 590 G HN 0.886 nan 8.290 nan 0.000 0.562 591 T N -0.769 113.676 114.554 -0.182 0.000 2.929 591 T HA -0.049 3.218 4.350 -1.805 0.000 0.271 591 T C 1.917 176.459 174.700 -0.264 0.000 1.085 591 T CA 1.601 63.555 62.100 -0.244 0.000 1.125 591 T CB -0.257 68.440 68.868 -0.284 0.000 0.874 591 T HN 0.519 nan 8.240 nan 0.000 0.494 592 E N 0.916 120.978 120.200 -0.230 0.000 2.077 592 E HA -0.043 3.224 4.350 -1.805 0.000 0.193 592 E C 2.076 178.405 176.600 -0.451 0.000 0.989 592 E CA 1.406 57.681 56.400 -0.208 0.000 0.800 592 E CB -0.301 29.419 29.700 0.032 0.000 0.746 592 E HN 0.610 nan 8.360 nan 0.000 0.452 593 I N 0.141 120.261 120.570 -0.750 0.000 2.270 593 I HA -0.055 3.031 4.170 -1.805 0.000 0.239 593 I C 2.600 178.125 176.117 -0.987 0.000 1.080 593 I CA 0.992 61.561 61.300 -1.218 0.000 1.383 593 I CB -0.550 36.549 38.000 -1.501 0.000 1.097 593 I HN 0.097 nan 8.210 nan 0.000 0.420 594 G N 0.661 109.091 108.800 -0.617 0.000 2.408 594 G HA2 -0.110 2.767 3.960 -1.805 0.000 0.217 594 G HA3 -0.110 2.767 3.960 -1.805 0.000 0.217 594 G C 1.636 176.465 174.900 -0.119 0.000 1.150 594 G CA 0.894 45.830 45.100 -0.274 0.000 0.776 594 G HN 0.206 nan 8.290 nan 0.000 0.542 595 V N 0.357 120.159 119.914 -0.187 0.000 2.326 595 V HA 0.039 3.076 4.120 -1.805 0.000 0.238 595 V C 2.849 178.876 176.094 -0.111 0.000 1.038 595 V CA 1.179 63.401 62.300 -0.129 0.000 1.032 595 V CB -0.353 31.365 31.823 -0.175 0.000 0.675 595 V HN 0.116 nan 8.190 nan 0.000 0.467 596 R N 0.808 121.209 120.500 -0.165 0.000 2.052 596 R HA 0.036 3.293 4.340 -1.805 0.000 0.226 596 R C 2.100 178.358 176.300 -0.070 0.000 1.145 596 R CA 1.180 57.211 56.100 -0.114 0.000 0.952 596 R CB -1.343 28.882 30.300 -0.126 0.000 0.847 596 R HN 0.471 nan 8.270 nan 0.000 0.431 597 N N 0.500 119.081 118.700 -0.198 0.000 2.166 597 N HA -0.148 3.509 4.740 -1.805 0.000 0.186 597 N C 1.895 177.495 175.510 0.149 0.000 1.019 597 N CA 1.300 54.261 53.050 -0.149 0.000 0.856 597 N CB -0.344 37.683 38.487 -0.766 0.000 0.993 597 N HN 0.429 nan 8.380 nan 0.000 0.426 598 Y N -0.922 119.319 120.300 -0.099 0.000 2.397 598 Y HA 0.042 3.509 4.550 -1.806 0.000 0.292 598 Y C 1.869 177.818 175.900 0.082 0.000 1.115 598 Y CA 0.164 58.277 58.100 0.021 0.000 1.208 598 Y CB 0.381 38.826 38.460 -0.025 0.000 1.046 598 Y HN 0.085 nan 8.280 nan 0.000 0.552 599 C N -1.119 118.294 119.300 0.188 0.000 3.097 599 C HA 0.135 3.512 4.460 -1.805 0.000 0.335 599 C C 0.205 175.239 174.990 0.073 0.000 1.283 599 C CA -0.632 58.457 59.018 0.119 0.000 1.778 599 C CB -0.525 27.261 27.740 0.077 0.000 2.365 599 C HN 0.240 nan 8.230 nan 0.000 0.627 600 D N 2.457 122.891 120.400 0.056 0.000 2.586 600 D HA -0.031 3.526 4.640 -1.805 0.000 0.234 600 D C 1.053 177.388 176.300 0.059 0.000 1.132 600 D CA 0.529 54.553 54.000 0.039 0.000 0.860 600 D CB 0.381 41.203 40.800 0.036 0.000 1.159 600 D HN 0.260 nan 8.370 nan 0.000 0.490 601 N N 0.805 119.529 118.700 0.040 0.000 2.137 601 N HA -0.179 3.478 4.740 -1.805 0.000 0.190 601 N C 1.379 176.913 175.510 0.040 0.000 1.017 601 N CA 1.163 54.238 53.050 0.043 0.000 0.859 601 N CB -0.143 38.363 38.487 0.031 0.000 1.002 601 N HN 0.427 nan 8.380 nan 0.000 0.428 602 S N 0.101 115.823 115.700 0.036 0.000 2.671 602 S HA 0.214 3.601 4.470 -1.805 0.000 0.220 602 S C 0.954 175.575 174.600 0.036 0.000 0.951 602 S CA -0.383 57.836 58.200 0.031 0.000 0.932 602 S CB 0.490 63.708 63.200 0.029 0.000 0.777 602 S HN 0.032 nan 8.310 nan 0.000 0.508 603 R N -0.059 120.477 120.500 0.059 0.000 3.006 603 R HA 0.376 3.632 4.340 -1.805 0.000 0.150 603 R C 0.667 177.004 176.300 0.061 0.000 1.285 603 R CA -0.502 55.650 56.100 0.087 0.000 0.813 603 R CB -1.010 29.400 30.300 0.183 0.000 1.582 603 R HN 0.301 nan 8.270 nan 0.000 0.441 604 Y N 1.450 121.849 120.300 0.165 0.000 2.439 604 Y HA -0.112 3.354 4.550 -1.807 0.000 0.292 604 Y C 0.676 176.631 175.900 0.092 0.000 1.130 604 Y CA 1.205 59.393 58.100 0.146 0.000 1.254 604 Y CB -0.263 38.337 38.460 0.234 0.000 1.000 604 Y HN 0.540 nan 8.280 nan 0.000 0.554 605 N N 0.495 119.326 118.700 0.218 0.000 2.696 605 N HA -0.225 3.432 4.740 -1.805 0.000 0.256 605 N C 0.232 175.818 175.510 0.128 0.000 1.031 605 N CA 0.794 53.928 53.050 0.139 0.000 0.730 605 N CB -1.345 37.197 38.487 0.091 0.000 0.894 605 N HN 0.638 nan 8.380 nan 0.000 0.544 606 I N -3.130 117.520 120.570 0.135 0.000 3.883 606 I HA 0.127 3.214 4.170 -1.805 0.000 0.326 606 I C 1.561 177.746 176.117 0.113 0.000 1.283 606 I CA -0.378 60.976 61.300 0.091 0.000 1.161 606 I CB -0.108 37.903 38.000 0.019 0.000 1.012 606 I HN 0.173 nan 8.210 nan 0.000 0.421 607 L N 1.172 122.487 121.223 0.153 0.000 2.013 607 L HA -0.187 3.069 4.340 -1.805 0.000 0.212 607 L C 2.717 179.762 176.870 0.293 0.000 1.073 607 L CA 1.740 56.710 54.840 0.217 0.000 0.753 607 L CB -0.632 41.537 42.059 0.184 0.000 0.890 607 L HN 0.351 nan 8.230 nan 0.000 0.432 608 E N 0.056 120.405 120.200 0.248 0.000 2.049 608 E HA -0.274 2.993 4.350 -1.805 0.000 0.198 608 E C 2.059 178.672 176.600 0.021 0.000 1.007 608 E CA 1.913 58.400 56.400 0.145 0.000 0.809 608 E CB -0.106 29.643 29.700 0.081 0.000 0.749 608 E HN 0.601 nan 8.360 nan 0.000 0.450 609 E N 0.217 120.423 120.200 0.010 0.000 2.077 609 E HA -0.157 3.110 4.350 -1.805 0.000 0.193 609 E C 2.251 178.798 176.600 -0.088 0.000 0.989 609 E CA 1.181 57.546 56.400 -0.058 0.000 0.800 609 E CB -0.071 29.597 29.700 -0.054 0.000 0.746 609 E HN 0.056 nan 8.360 nan 0.000 0.452 610 V N 1.527 121.443 119.914 0.003 0.000 2.295 610 V HA -0.271 2.765 4.120 -1.805 0.000 0.246 610 V C 2.360 178.472 176.094 0.029 0.000 1.049 610 V CA 1.873 64.214 62.300 0.067 0.000 1.024 610 V CB -0.727 31.228 31.823 0.219 0.000 0.648 610 V HN 0.353 nan 8.190 nan 0.000 0.447 611 A N -0.510 122.359 122.820 0.083 0.000 1.933 611 A HA -0.228 3.009 4.320 -1.805 0.000 0.218 611 A C 2.286 179.785 177.584 -0.142 0.000 1.175 611 A CA 1.820 53.892 52.037 0.059 0.000 0.628 611 A CB -0.429 18.690 19.000 0.198 0.000 0.814 611 A HN 0.530 nan 8.150 nan 0.000 0.444 612 K N -0.205 120.072 120.400 -0.205 0.000 2.147 612 K HA -0.119 3.118 4.320 -1.805 0.000 0.205 612 K C 1.869 178.250 176.600 -0.366 0.000 1.049 612 K CA 1.458 57.584 56.287 -0.267 0.000 0.936 612 K CB -0.119 32.241 32.500 -0.234 0.000 0.722 612 K HN 0.435 nan 8.250 nan 0.000 0.446 613 K N 0.139 120.228 120.400 -0.519 0.000 2.167 613 K HA 0.045 3.281 4.320 -1.805 0.000 0.203 613 K C 1.868 177.876 176.600 -0.987 0.000 1.052 613 K CA 0.755 56.455 56.287 -0.978 0.000 0.956 613 K CB 0.060 31.610 32.500 -1.584 0.000 0.735 613 K HN 0.137 nan 8.250 nan 0.000 0.451 614 M N 0.772 120.042 119.600 -0.551 0.000 2.619 614 M HA -0.071 3.326 4.480 -1.805 0.000 0.251 614 M C -0.338 175.836 176.300 -0.210 0.000 1.106 614 M CA 0.565 55.689 55.300 -0.292 0.000 1.086 614 M CB -0.290 32.265 32.600 -0.075 0.000 1.465 614 M HN 0.073 nan 8.290 nan 0.000 0.506 615 D N 1.662 121.915 120.400 -0.245 0.000 2.697 615 D HA -0.164 3.393 4.640 -1.805 0.000 0.235 615 D C -0.956 175.277 176.300 -0.112 0.000 1.167 615 D CA 0.430 54.322 54.000 -0.180 0.000 0.656 615 D CB -0.696 40.006 40.800 -0.162 0.000 1.025 615 D HN 0.296 nan 8.370 nan 0.000 0.419 616 L N 0.195 121.358 121.223 -0.100 0.000 2.399 616 L HA 0.354 3.611 4.340 -1.805 0.000 0.266 616 L C 0.892 177.692 176.870 -0.118 0.000 1.114 616 L CA -0.859 53.956 54.840 -0.041 0.000 0.804 616 L CB 0.768 42.868 42.059 0.069 0.000 1.146 616 L HN 0.060 nan 8.230 nan 0.000 0.451 617 D N 2.035 122.396 120.400 -0.065 0.000 2.342 617 D HA 0.127 3.684 4.640 -1.805 0.000 0.260 617 D C 0.381 176.551 176.300 -0.217 0.000 1.278 617 D CA 0.350 54.286 54.000 -0.105 0.000 0.910 617 D CB 0.682 41.469 40.800 -0.022 0.000 1.079 617 D HN 0.342 nan 8.370 nan 0.000 0.496 618 M N 2.845 122.170 119.600 -0.457 0.000 2.453 618 M HA 0.180 3.577 4.480 -1.805 0.000 0.239 618 M C 1.554 177.651 176.300 -0.338 0.000 1.151 618 M CA -0.164 54.608 55.300 -0.879 0.000 0.989 618 M CB 0.456 32.331 32.600 -1.207 0.000 1.548 618 M HN 0.247 nan 8.290 nan 0.000 0.479 619 R N 1.871 122.283 120.500 -0.148 0.000 2.189 619 R HA 0.007 3.264 4.340 -1.805 0.000 0.218 619 R C 0.184 176.506 176.300 0.037 0.000 1.074 619 R CA 0.836 56.905 56.100 -0.052 0.000 0.991 619 R CB -0.022 30.253 30.300 -0.041 0.000 0.883 619 R HN 0.375 nan 8.270 nan 0.000 0.457 620 K N -0.996 119.470 120.400 0.111 0.000 2.546 620 K HA 0.185 3.421 4.320 -1.805 0.000 0.264 620 K C 0.369 177.133 176.600 0.273 0.000 0.937 620 K CA -0.390 55.993 56.287 0.161 0.000 0.833 620 K CB 1.573 34.131 32.500 0.097 0.000 1.378 620 K HN -0.159 nan 8.250 nan 0.000 0.432 621 T N -2.038 112.642 114.554 0.209 0.000 2.849 621 T HA -0.202 3.064 4.350 -1.805 0.000 0.270 621 T C 1.739 176.480 174.700 0.069 0.000 1.066 621 T CA 1.824 64.003 62.100 0.131 0.000 1.130 621 T CB -0.487 68.405 68.868 0.040 0.000 0.864 621 T HN 0.646 nan 8.240 nan 0.000 0.481 622 S N 1.766 117.518 115.700 0.087 0.000 2.561 622 S HA -0.008 3.379 4.470 -1.805 0.000 0.225 622 S C 2.125 176.769 174.600 0.074 0.000 0.977 622 S CA 0.622 58.856 58.200 0.057 0.000 0.926 622 S CB -0.696 62.532 63.200 0.048 0.000 0.769 622 S HN 0.758 nan 8.310 nan 0.000 0.533 623 S N 2.010 117.791 115.700 0.135 0.000 2.515 623 S HA 0.142 3.529 4.470 -1.805 0.000 0.231 623 S C 1.039 175.714 174.600 0.126 0.000 0.987 623 S CA 0.424 58.713 58.200 0.148 0.000 0.936 623 S CB -1.040 62.287 63.200 0.212 0.000 0.766 623 S HN 0.656 nan 8.310 nan 0.000 0.528 624 L N 0.399 121.655 121.223 0.055 0.000 3.865 624 L HA -0.179 3.078 4.340 -1.805 0.000 0.408 624 L C 1.656 178.509 176.870 -0.029 0.000 1.209 624 L CA 0.756 55.568 54.840 -0.048 0.000 0.940 624 L CB -2.661 39.389 42.059 -0.014 0.000 1.971 624 L HN 0.747 nan 8.230 nan 0.000 0.899 625 W N 0.277 121.591 121.300 0.025 0.000 2.363 625 W HA -0.159 3.418 4.660 -1.806 0.000 0.296 625 W C 1.731 178.273 176.519 0.037 0.000 1.212 625 W CA 1.373 58.735 57.345 0.028 0.000 1.260 625 W CB -0.756 28.713 29.460 0.014 0.000 1.131 625 W HN 0.275 nan 8.180 nan 0.000 0.530 626 K N 1.051 120.919 120.400 -0.887 0.000 2.057 626 K HA -0.177 3.060 4.320 -1.805 0.000 0.207 626 K C 1.504 177.966 176.600 -0.230 0.000 1.049 626 K CA 2.421 58.292 56.287 -0.692 0.000 0.931 626 K CB -0.387 31.578 32.500 -0.891 0.000 0.714 626 K HN 0.090 nan 8.250 nan 0.000 0.440 627 D N 0.628 120.912 120.400 -0.193 0.000 2.117 627 D HA -0.124 3.433 4.640 -1.805 0.000 0.198 627 D C 2.053 178.359 176.300 0.011 0.000 0.982 627 D CA 0.888 54.841 54.000 -0.079 0.000 0.828 627 D CB -0.007 40.751 40.800 -0.070 0.000 0.967 627 D HN 0.183 nan 8.370 nan 0.000 0.464 628 Q N 0.452 120.284 119.800 0.053 0.000 2.030 628 Q HA -0.144 3.113 4.340 -1.805 0.000 0.204 628 Q C 2.383 178.482 176.000 0.164 0.000 0.986 628 Q CA 1.487 57.362 55.803 0.121 0.000 0.843 628 Q CB -0.315 28.517 28.738 0.158 0.000 0.904 628 Q HN 0.322 nan 8.270 nan 0.000 0.420 629 A N 0.967 123.901 122.820 0.191 0.000 1.978 629 A HA -0.179 3.058 4.320 -1.805 0.000 0.220 629 A C 2.079 179.787 177.584 0.208 0.000 1.170 629 A CA 1.190 53.372 52.037 0.243 0.000 0.636 629 A CB -0.575 18.590 19.000 0.275 0.000 0.810 629 A HN 0.329 nan 8.150 nan 0.000 0.448 630 L N -0.140 121.157 121.223 0.123 0.000 2.056 630 L HA -0.100 3.156 4.340 -1.805 0.000 0.207 630 L C 2.385 179.312 176.870 0.096 0.000 1.078 630 L CA 1.858 56.752 54.840 0.089 0.000 0.749 630 L CB -0.496 41.570 42.059 0.012 0.000 0.901 630 L HN 0.153 nan 8.230 nan 0.000 0.433 631 V N 0.049 120.020 119.914 0.095 0.000 2.255 631 V HA -0.280 2.757 4.120 -1.805 0.000 0.247 631 V C 2.676 178.852 176.094 0.136 0.000 1.051 631 V CA 1.986 64.346 62.300 0.100 0.000 1.018 631 V CB -0.804 31.079 31.823 0.100 0.000 0.641 631 V HN 0.475 nan 8.190 nan 0.000 0.445 632 E N -0.002 120.320 120.200 0.203 0.000 2.058 632 E HA -0.216 3.051 4.350 -1.805 0.000 0.194 632 E C 2.168 178.912 176.600 0.239 0.000 0.997 632 E CA 1.597 58.169 56.400 0.286 0.000 0.801 632 E CB -0.469 29.457 29.700 0.376 0.000 0.746 632 E HN 0.586 nan 8.360 nan 0.000 0.450 633 I N 1.396 122.134 120.570 0.281 0.000 2.194 633 I HA -0.321 2.766 4.170 -1.805 0.000 0.246 633 I C 1.785 178.001 176.117 0.166 0.000 1.093 633 I CA 1.372 62.866 61.300 0.324 0.000 1.355 633 I CB -0.303 37.930 38.000 0.389 0.000 1.046 633 I HN 0.076 nan 8.210 nan 0.000 0.413 634 N N 0.371 119.129 118.700 0.096 0.000 2.354 634 N HA -0.004 3.653 4.740 -1.805 0.000 0.179 634 N C 1.826 177.331 175.510 -0.009 0.000 1.021 634 N CA 0.769 53.829 53.050 0.017 0.000 0.887 634 N CB -0.024 38.459 38.487 -0.007 0.000 0.974 634 N HN 0.281 nan 8.380 nan 0.000 0.437 635 I N 0.394 120.954 120.570 -0.017 0.000 2.315 635 I HA -0.216 2.871 4.170 -1.805 0.000 0.248 635 I C 2.181 178.176 176.117 -0.203 0.000 1.117 635 I CA 0.715 61.950 61.300 -0.110 0.000 1.404 635 I CB -0.188 37.710 38.000 -0.170 0.000 1.071 635 I HN 0.172 nan 8.210 nan 0.000 0.419 636 A N 0.183 122.860 122.820 -0.238 0.000 1.930 636 A HA -0.121 3.116 4.320 -1.805 0.000 0.217 636 A C 2.398 179.966 177.584 -0.028 0.000 1.175 636 A CA 1.374 53.236 52.037 -0.293 0.000 0.627 636 A CB -0.778 17.826 19.000 -0.660 0.000 0.815 636 A HN 0.230 nan 8.150 nan 0.000 0.443 637 V N 0.132 120.058 119.914 0.019 0.000 2.307 637 V HA -0.245 2.792 4.120 -1.805 0.000 0.245 637 V C 2.573 178.696 176.094 0.049 0.000 1.045 637 V CA 1.958 64.288 62.300 0.051 0.000 1.024 637 V CB -0.751 30.995 31.823 -0.128 0.000 0.651 637 V HN 0.572 nan 8.190 nan 0.000 0.449 638 L N -1.282 119.933 121.223 -0.014 0.000 2.046 638 L HA -0.224 3.033 4.340 -1.805 0.000 0.208 638 L C 2.507 179.426 176.870 0.082 0.000 1.077 638 L CA 2.047 56.892 54.840 0.008 0.000 0.747 638 L CB -0.707 41.350 42.059 -0.004 0.000 0.896 638 L HN 0.416 nan 8.230 nan 0.000 0.432 639 Y N 0.335 120.597 120.300 -0.063 0.000 2.242 639 Y HA -0.230 3.237 4.550 -1.805 0.000 0.291 639 Y C 2.718 178.611 175.900 -0.012 0.000 1.137 639 Y CA 1.647 59.698 58.100 -0.081 0.000 1.181 639 Y CB -0.123 38.218 38.460 -0.198 0.000 0.989 639 Y HN 0.060 nan 8.280 nan 0.000 0.527 640 S N -0.143 115.575 115.700 0.029 0.000 2.371 640 S HA -0.113 3.274 4.470 -1.805 0.000 0.224 640 S C 1.727 176.322 174.600 -0.009 0.000 1.029 640 S CA 1.229 59.421 58.200 -0.013 0.000 0.978 640 S CB -0.610 62.674 63.200 0.140 0.000 0.833 640 S HN 0.416 nan 8.310 nan 0.000 0.466 641 F N 2.084 121.986 119.950 -0.080 0.000 2.134 641 F HA -0.075 3.369 4.527 -1.806 0.000 0.299 641 F C 2.630 178.370 175.800 -0.099 0.000 1.097 641 F CA 1.015 58.982 58.000 -0.055 0.000 1.264 641 F CB -0.642 38.351 39.000 -0.013 0.000 1.001 641 F HN 0.204 nan 8.300 nan 0.000 0.479 642 Q N -0.652 119.173 119.800 0.042 0.000 2.079 642 Q HA -0.148 3.109 4.340 -1.805 0.000 0.200 642 Q C 2.330 178.236 176.000 -0.158 0.000 0.974 642 Q CA 1.809 57.576 55.803 -0.060 0.000 0.840 642 Q CB -0.303 28.396 28.738 -0.064 0.000 0.898 642 Q HN 0.253 nan 8.270 nan 0.000 0.430 643 S N 0.914 116.435 115.700 -0.298 0.000 2.423 643 S HA -0.093 3.293 4.470 -1.805 0.000 0.231 643 S C 0.805 175.286 174.600 -0.198 0.000 1.014 643 S CA 1.037 59.039 58.200 -0.329 0.000 0.965 643 S CB 0.000 62.870 63.200 -0.550 0.000 0.785 643 S HN 0.318 nan 8.310 nan 0.000 0.495 644 D N 0.798 121.093 120.400 -0.175 0.000 2.339 644 D HA 0.114 3.671 4.640 -1.805 0.000 0.217 644 D C 0.089 176.322 176.300 -0.111 0.000 1.050 644 D CA 0.151 54.066 54.000 -0.141 0.000 0.856 644 D CB 0.110 40.804 40.800 -0.176 0.000 0.922 644 D HN 0.032 nan 8.370 nan 0.000 0.518 645 K N -0.226 120.118 120.400 -0.094 0.000 3.071 645 K HA -0.132 3.105 4.320 -1.805 0.000 0.265 645 K C -0.622 175.948 176.600 -0.051 0.000 1.060 645 K CA 0.211 56.458 56.287 -0.067 0.000 0.767 645 K CB -2.335 30.125 32.500 -0.065 0.000 1.241 645 K HN 0.095 nan 8.250 nan 0.000 0.486 646 V N 1.443 121.338 119.914 -0.032 0.000 2.370 646 V HA 0.137 3.173 4.120 -1.805 0.000 0.279 646 V C 0.881 177.059 176.094 0.140 0.000 1.029 646 V CA -0.626 61.689 62.300 0.026 0.000 0.870 646 V CB 1.751 33.528 31.823 -0.078 0.000 0.984 646 V HN 0.265 nan 8.190 nan 0.000 0.451 647 T N 6.809 121.400 114.554 0.062 0.000 2.866 647 T HA 0.291 3.558 4.350 -1.805 0.000 0.293 647 T C -0.234 174.528 174.700 0.104 0.000 1.005 647 T CA 0.988 63.053 62.100 -0.059 0.000 1.162 647 T CB -0.055 68.633 68.868 -0.299 0.000 0.968 647 T HN 0.559 nan 8.240 nan 0.000 0.530 648 I N 2.786 123.369 120.570 0.022 0.000 2.913 648 I HA 0.644 3.730 4.170 -1.805 0.000 0.302 648 I C -1.368 174.773 176.117 0.039 0.000 1.246 648 I CA -1.023 60.325 61.300 0.080 0.000 1.010 648 I CB 2.024 40.012 38.000 -0.021 0.000 1.259 648 I HN 0.418 nan 8.210 nan 0.000 0.434 649 V N 5.355 125.358 119.914 0.149 0.000 2.540 649 V HA 0.456 3.492 4.120 -1.805 0.000 0.302 649 V C -0.971 175.174 176.094 0.085 0.000 1.035 649 V CA -0.309 62.073 62.300 0.136 0.000 0.873 649 V CB 2.084 34.073 31.823 0.277 0.000 0.992 649 V HN 0.886 nan 8.190 nan 0.000 0.428 650 D N 4.046 124.472 120.400 0.044 0.000 2.358 650 D HA 0.135 3.691 4.640 -1.805 0.000 0.244 650 D C 1.255 177.545 176.300 -0.016 0.000 1.163 650 D CA 0.202 54.209 54.000 0.010 0.000 0.945 650 D CB 0.457 41.236 40.800 -0.035 0.000 1.152 650 D HN 0.736 nan 8.370 nan 0.000 0.451 651 H N -0.128 118.859 119.070 -0.137 0.000 2.457 651 H HA -0.115 3.358 4.556 -1.806 0.000 0.294 651 H C 1.023 176.260 175.328 -0.152 0.000 1.064 651 H CA 1.182 57.129 56.048 -0.168 0.000 1.330 651 H CB -0.556 29.061 29.762 -0.242 0.000 1.395 651 H HN 0.518 nan 8.280 nan 0.000 0.541 652 H N 0.922 119.769 119.070 -0.372 0.000 2.326 652 H HA -0.088 3.385 4.556 -1.805 0.000 0.301 652 H C 2.491 177.795 175.328 -0.040 0.000 1.081 652 H CA 1.539 57.479 56.048 -0.180 0.000 1.334 652 H CB -0.254 29.378 29.762 -0.218 0.000 1.385 652 H HN 0.424 nan 8.280 nan 0.000 0.504 653 S N 0.619 116.371 115.700 0.086 0.000 2.368 653 S HA -0.094 3.293 4.470 -1.805 0.000 0.224 653 S C 2.426 177.096 174.600 0.117 0.000 1.029 653 S CA 1.121 59.376 58.200 0.091 0.000 0.988 653 S CB -0.286 62.957 63.200 0.072 0.000 0.838 653 S HN 0.451 nan 8.310 nan 0.000 0.462 654 A N 1.015 123.905 122.820 0.118 0.000 1.902 654 A HA -0.062 3.174 4.320 -1.805 0.000 0.217 654 A C 2.513 180.202 177.584 0.174 0.000 1.181 654 A CA 2.379 54.507 52.037 0.152 0.000 0.623 654 A CB -1.651 17.430 19.000 0.136 0.000 0.818 654 A HN 0.800 nan 8.150 nan 0.000 0.443 655 T N -2.523 112.119 114.554 0.148 0.000 2.857 655 T HA -0.105 3.162 4.350 -1.805 0.000 0.266 655 T C 1.760 176.596 174.700 0.226 0.000 1.048 655 T CA 1.294 63.505 62.100 0.186 0.000 1.139 655 T CB -0.345 68.605 68.868 0.136 0.000 0.874 655 T HN 0.531 nan 8.240 nan 0.000 0.455 656 E N 1.444 121.748 120.200 0.173 0.000 2.058 656 E HA -0.206 3.061 4.350 -1.805 0.000 0.194 656 E C 2.531 179.221 176.600 0.151 0.000 0.997 656 E CA 1.765 58.252 56.400 0.146 0.000 0.801 656 E CB -0.234 29.533 29.700 0.111 0.000 0.746 656 E HN 0.732 nan 8.360 nan 0.000 0.450 657 S N -0.133 115.667 115.700 0.165 0.000 2.383 657 S HA -0.162 3.224 4.470 -1.805 0.000 0.227 657 S C 1.938 176.660 174.600 0.204 0.000 1.026 657 S CA 0.842 59.138 58.200 0.161 0.000 0.981 657 S CB -0.609 62.686 63.200 0.158 0.000 0.818 657 S HN 0.372 nan 8.310 nan 0.000 0.472 658 F N 2.318 122.339 119.950 0.119 0.000 2.171 658 F HA 0.053 3.497 4.527 -1.805 0.000 0.300 658 F C 1.969 177.865 175.800 0.160 0.000 1.090 658 F CA 0.964 59.055 58.000 0.152 0.000 1.293 658 F CB -0.266 38.808 39.000 0.123 0.000 1.013 658 F HN 0.131 nan 8.300 nan 0.000 0.486 659 I N 0.737 121.378 120.570 0.120 0.000 2.208 659 I HA -0.307 2.780 4.170 -1.805 0.000 0.245 659 I C 2.454 178.540 176.117 -0.052 0.000 1.097 659 I CA 1.464 62.773 61.300 0.015 0.000 1.363 659 I CB -1.341 36.719 38.000 0.100 0.000 1.051 659 I HN 0.214 nan 8.210 nan 0.000 0.413 660 K N -0.169 120.237 120.400 0.009 0.000 2.097 660 K HA -0.259 2.977 4.320 -1.805 0.000 0.206 660 K C 2.272 178.872 176.600 -0.000 0.000 1.049 660 K CA 1.559 57.855 56.287 0.014 0.000 0.933 660 K CB -0.157 32.373 32.500 0.050 0.000 0.717 660 K HN 0.329 nan 8.250 nan 0.000 0.442 661 H N 0.381 119.370 119.070 -0.135 0.000 2.326 661 H HA 0.004 3.477 4.556 -1.805 0.000 0.301 661 H C 2.042 177.235 175.328 -0.225 0.000 1.081 661 H CA 1.986 57.933 56.048 -0.167 0.000 1.334 661 H CB -0.070 29.581 29.762 -0.186 0.000 1.385 661 H HN 0.076 nan 8.280 nan 0.000 0.504 662 M N 0.213 119.511 119.600 -0.504 0.000 2.073 662 M HA -0.209 3.187 4.480 -1.805 0.000 0.258 662 M C 2.169 178.418 176.300 -0.085 0.000 1.070 662 M CA 2.229 57.321 55.300 -0.347 0.000 1.103 662 M CB -0.171 32.256 32.600 -0.288 0.000 1.321 662 M HN 0.454 nan 8.290 nan 0.000 0.405 663 E N -0.059 120.082 120.200 -0.097 0.000 2.085 663 E HA -0.210 3.057 4.350 -1.805 0.000 0.194 663 E C 1.721 178.315 176.600 -0.010 0.000 0.994 663 E CA 1.237 57.615 56.400 -0.036 0.000 0.801 663 E CB -0.276 29.399 29.700 -0.043 0.000 0.743 663 E HN 0.515 nan 8.360 nan 0.000 0.453 664 N N 0.928 119.596 118.700 -0.053 0.000 2.058 664 N HA -0.162 3.495 4.740 -1.805 0.000 0.191 664 N C 1.684 177.153 175.510 -0.070 0.000 1.037 664 N CA 1.002 54.029 53.050 -0.038 0.000 0.848 664 N CB -0.238 38.249 38.487 -0.001 0.000 1.021 664 N HN 0.193 nan 8.380 nan 0.000 0.422 665 E N 0.249 120.333 120.200 -0.194 0.000 2.077 665 E HA -0.146 3.121 4.350 -1.805 0.000 0.193 665 E C 1.983 178.476 176.600 -0.180 0.000 0.989 665 E CA 0.787 57.041 56.400 -0.244 0.000 0.800 665 E CB -0.457 28.975 29.700 -0.447 0.000 0.746 665 E HN 0.494 nan 8.360 nan 0.000 0.452 666 Y N 1.051 121.270 120.300 -0.136 0.000 2.181 666 Y HA -0.172 3.295 4.550 -1.805 0.000 0.288 666 Y C 2.701 178.571 175.900 -0.049 0.000 1.146 666 Y CA 1.624 59.682 58.100 -0.070 0.000 1.164 666 Y CB -0.220 38.207 38.460 -0.056 0.000 0.982 666 Y HN -0.021 nan 8.280 nan 0.000 0.515 667 R N -0.127 120.424 120.500 0.084 0.000 2.066 667 R HA -0.153 3.104 4.340 -1.805 0.000 0.232 667 R C 2.128 178.434 176.300 0.010 0.000 1.131 667 R CA 1.882 58.008 56.100 0.043 0.000 0.955 667 R CB -0.592 29.725 30.300 0.028 0.000 0.851 667 R HN 0.544 nan 8.270 nan 0.000 0.432 668 C N -1.744 117.549 119.300 -0.011 0.000 2.926 668 C HA 0.445 3.822 4.460 -1.805 0.000 0.272 668 C C 1.871 176.839 174.990 -0.036 0.000 1.249 668 C CA -0.546 58.465 59.018 -0.012 0.000 1.691 668 C CB -0.100 27.645 27.740 0.010 0.000 1.983 668 C HN 0.452 nan 8.230 nan 0.000 0.615 669 R N -0.073 120.379 120.500 -0.079 0.000 2.544 669 R HA 0.304 3.561 4.340 -1.805 0.000 0.303 669 R C 1.541 177.753 176.300 -0.146 0.000 0.939 669 R CA 0.891 56.924 56.100 -0.111 0.000 1.102 669 R CB 0.449 30.660 30.300 -0.149 0.000 1.440 669 R HN 0.626 nan 8.270 nan 0.000 0.532 670 G N 0.136 108.844 108.800 -0.153 0.000 2.159 670 G HA2 -0.194 2.683 3.960 -1.805 0.000 0.256 670 G HA3 -0.194 2.683 3.960 -1.805 0.000 0.256 670 G C 0.154 174.821 174.900 -0.388 0.000 0.977 670 G CA 0.203 45.204 45.100 -0.165 0.000 0.652 670 G HN 0.805 nan 8.290 nan 0.000 0.531 671 G N -2.427 105.963 108.800 -0.684 0.000 2.320 671 G HA2 0.541 3.418 3.960 -1.805 0.000 0.297 671 G HA3 0.541 3.418 3.960 -1.805 0.000 0.297 671 G C -0.982 173.473 174.900 -0.740 0.000 1.344 671 G CA 0.359 44.727 45.100 -1.221 0.000 0.851 671 G HN 1.829 nan 8.290 nan 0.000 0.567 672 C N 2.131 121.128 119.300 -0.505 0.000 2.833 672 C HA 0.704 4.081 4.460 -1.805 0.000 0.383 672 C C -2.566 172.343 174.990 -0.136 0.000 1.058 672 C CA -1.164 57.721 59.018 -0.221 0.000 1.259 672 C CB 1.107 28.749 27.740 -0.162 0.000 1.726 672 C HN 0.687 nan 8.230 nan 0.000 0.484 673 P HA 0.452 nan 4.420 nan 0.000 0.271 673 P C -0.728 176.480 177.300 -0.154 0.000 1.220 673 P CA 0.453 63.178 63.100 -0.626 0.000 0.768 673 P CB 1.251 32.395 31.700 -0.926 0.000 0.848 674 A N 2.287 125.092 122.820 -0.025 0.000 2.517 674 A HA 0.410 3.647 4.320 -1.805 0.000 0.297 674 A C -1.230 176.433 177.584 0.131 0.000 1.050 674 A CA -0.521 51.597 52.037 0.135 0.000 0.694 674 A CB 1.260 20.470 19.000 0.349 0.000 1.277 674 A HN 0.441 nan 8.150 nan 0.000 0.400 675 D N 2.055 122.524 120.400 0.115 0.000 2.485 675 D HA 0.145 3.702 4.640 -1.805 0.000 0.229 675 D C 0.831 177.290 176.300 0.265 0.000 1.101 675 D CA -0.547 53.555 54.000 0.170 0.000 0.906 675 D CB 0.204 41.057 40.800 0.088 0.000 1.019 675 D HN 0.600 nan 8.370 nan 0.000 0.516 676 W N 3.710 125.063 121.300 0.089 0.000 2.305 676 W HA -0.303 3.274 4.660 -1.805 0.000 0.308 676 W C 1.631 178.195 176.519 0.075 0.000 1.226 676 W CA 1.346 58.729 57.345 0.063 0.000 1.253 676 W CB 0.055 29.529 29.460 0.023 0.000 1.146 676 W HN 0.285 nan 8.180 nan 0.000 0.507 677 V N -0.554 119.677 119.914 0.528 0.000 2.392 677 V HA -0.322 2.715 4.120 -1.805 0.000 0.249 677 V C 1.579 177.780 176.094 0.178 0.000 1.059 677 V CA 2.164 64.704 62.300 0.400 0.000 1.051 677 V CB -0.946 31.115 31.823 0.398 0.000 0.658 677 V HN 0.317 nan 8.190 nan 0.000 0.455 678 W N -1.341 119.970 121.300 0.019 0.000 2.576 678 W HA 0.186 3.762 4.660 -1.807 0.000 0.275 678 W C 2.222 178.660 176.519 -0.135 0.000 1.241 678 W CA 0.090 57.412 57.345 -0.039 0.000 1.328 678 W CB -0.164 29.295 29.460 -0.003 0.000 1.092 678 W HN 0.083 nan 8.180 nan 0.000 0.586 679 I N -0.156 120.411 120.570 -0.005 0.000 2.286 679 I HA -0.085 3.002 4.170 -1.805 0.000 0.245 679 I C 0.614 176.555 176.117 -0.292 0.000 1.104 679 I CA 0.816 61.986 61.300 -0.216 0.000 1.397 679 I CB -1.442 36.358 38.000 -0.333 0.000 1.072 679 I HN -0.408 nan 8.210 nan 0.000 0.417 680 V N 4.226 123.874 119.914 -0.443 0.000 2.485 680 V HA 0.049 3.085 4.120 -1.805 0.000 0.287 680 V C -1.884 174.042 176.094 -0.281 0.000 1.022 680 V CA -0.911 61.102 62.300 -0.477 0.000 1.067 680 V CB -0.057 31.202 31.823 -0.941 0.000 0.967 680 V HN 0.128 nan 8.190 nan 0.000 0.479 681 P HA 0.142 nan 4.420 nan 0.000 0.270 681 P C -1.874 175.305 177.300 -0.202 0.000 1.223 681 P CA -1.164 61.824 63.100 -0.187 0.000 0.785 681 P CB 0.103 31.701 31.700 -0.171 0.000 0.923 682 P HA 0.028 nan 4.420 nan 0.000 0.245 682 P C 0.001 177.191 177.300 -0.184 0.000 1.212 682 P CA 1.026 64.013 63.100 -0.189 0.000 0.774 682 P CB 0.103 31.686 31.700 -0.195 0.000 0.999 683 M N -4.256 115.196 119.600 -0.248 0.000 2.619 683 M HA 0.552 3.949 4.480 -1.805 0.000 0.297 683 M C -0.156 176.028 176.300 -0.193 0.000 1.229 683 M CA -0.624 54.542 55.300 -0.224 0.000 0.860 683 M CB 1.999 34.441 32.600 -0.263 0.000 1.741 683 M HN -0.375 nan 8.290 nan 0.000 0.462 684 S N 0.675 116.318 115.700 -0.095 0.000 3.521 684 S HA -0.187 3.199 4.470 -1.805 0.000 0.362 684 S C 1.135 175.718 174.600 -0.029 0.000 1.044 684 S CA 0.800 58.989 58.200 -0.019 0.000 1.091 684 S CB -2.018 61.248 63.200 0.110 0.000 0.908 684 S HN 1.203 nan 8.310 nan 0.000 0.473 685 G N 2.221 110.975 108.800 -0.076 0.000 2.649 685 G HA2 -0.359 2.517 3.960 -1.805 0.000 0.220 685 G HA3 -0.359 2.517 3.960 -1.805 0.000 0.220 685 G C 1.446 176.254 174.900 -0.153 0.000 1.189 685 G CA 1.639 46.707 45.100 -0.052 0.000 0.777 685 G HN 1.305 nan 8.290 nan 0.000 0.602 686 S N 0.542 115.915 115.700 -0.546 0.000 2.561 686 S HA 0.092 3.478 4.470 -1.805 0.000 0.225 686 S C 2.087 176.647 174.600 -0.066 0.000 0.977 686 S CA 0.854 58.542 58.200 -0.854 0.000 0.926 686 S CB -0.334 62.127 63.200 -1.232 0.000 0.769 686 S HN 0.758 nan 8.310 nan 0.000 0.533 687 I N 0.504 121.086 120.570 0.021 0.000 3.883 687 I HA 0.254 3.341 4.170 -1.805 0.000 0.326 687 I C 0.436 176.683 176.117 0.217 0.000 1.283 687 I CA -0.292 61.089 61.300 0.135 0.000 1.161 687 I CB -0.446 37.623 38.000 0.114 0.000 1.012 687 I HN 0.192 nan 8.210 nan 0.000 0.421 688 T N -1.334 113.353 114.554 0.223 0.000 2.867 688 T HA 0.447 3.713 4.350 -1.805 0.000 0.282 688 T C -1.615 173.265 174.700 0.300 0.000 1.000 688 T CA -1.935 60.309 62.100 0.241 0.000 1.042 688 T CB 1.576 70.547 68.868 0.172 0.000 0.973 688 T HN -0.075 nan 8.240 nan 0.000 0.465 689 P HA -0.037 nan 4.420 nan 0.000 0.226 689 P C 1.737 179.245 177.300 0.347 0.000 1.153 689 P CA 0.601 63.892 63.100 0.319 0.000 0.777 689 P CB -0.301 31.526 31.700 0.211 0.000 0.794 690 V N -3.951 116.117 119.914 0.256 0.000 2.626 690 V HA -0.168 2.869 4.120 -1.805 0.000 0.252 690 V C 2.326 178.496 176.094 0.127 0.000 1.067 690 V CA 0.999 63.410 62.300 0.185 0.000 1.081 690 V CB -2.191 29.666 31.823 0.058 0.000 0.686 690 V HN -0.112 nan 8.190 nan 0.000 0.468 691 F N 1.899 121.841 119.950 -0.014 0.000 2.161 691 F HA -0.180 3.263 4.527 -1.806 0.000 0.300 691 F C 2.431 178.362 175.800 0.218 0.000 1.089 691 F CA 2.260 60.255 58.000 -0.008 0.000 1.282 691 F CB -0.261 38.639 39.000 -0.167 0.000 1.010 691 F HN 0.282 nan 8.300 nan 0.000 0.485 692 H N -1.040 118.343 119.070 0.522 0.000 2.533 692 H HA 0.109 3.581 4.556 -1.805 0.000 0.271 692 H C 0.194 175.757 175.328 0.391 0.000 1.000 692 H CA 0.147 56.465 56.048 0.450 0.000 1.149 692 H CB -0.100 29.915 29.762 0.422 0.000 1.375 692 H HN 0.252 nan 8.280 nan 0.000 0.582 693 Q N 1.984 122.052 119.800 0.448 0.000 2.347 693 Q HA 0.153 3.410 4.340 -1.805 0.000 0.262 693 Q C -0.603 175.623 176.000 0.378 0.000 0.980 693 Q CA -0.439 55.577 55.803 0.354 0.000 0.867 693 Q CB 0.777 29.695 28.738 0.301 0.000 1.242 693 Q HN 0.230 nan 8.270 nan 0.000 0.453 694 E N 3.538 123.904 120.200 0.276 0.000 2.413 694 E HA 0.191 3.458 4.350 -1.805 0.000 0.263 694 E C -0.521 176.207 176.600 0.213 0.000 1.015 694 E CA 0.455 56.979 56.400 0.206 0.000 0.916 694 E CB 0.728 30.530 29.700 0.169 0.000 0.947 694 E HN 0.593 nan 8.360 nan 0.000 0.440 695 M N 2.558 122.294 119.600 0.227 0.000 2.501 695 M HA 0.374 3.771 4.480 -1.805 0.000 0.293 695 M C -1.082 175.345 176.300 0.211 0.000 1.192 695 M CA -0.642 54.813 55.300 0.258 0.000 0.886 695 M CB 1.809 34.613 32.600 0.340 0.000 1.710 695 M HN 0.236 nan 8.290 nan 0.000 0.457 696 L N 1.956 123.326 121.223 0.246 0.000 2.307 696 L HA 0.493 3.750 4.340 -1.805 0.000 0.284 696 L C -0.354 176.656 176.870 0.233 0.000 1.023 696 L CA -0.383 54.611 54.840 0.257 0.000 0.810 696 L CB 1.435 43.694 42.059 0.333 0.000 1.231 696 L HN 0.705 nan 8.230 nan 0.000 0.423 697 N N 3.126 121.947 118.700 0.202 0.000 2.419 697 N HA 0.514 4.171 4.740 -1.805 0.000 0.277 697 N C -1.689 173.946 175.510 0.208 0.000 1.006 697 N CA -0.403 52.707 53.050 0.100 0.000 0.923 697 N CB 1.152 39.690 38.487 0.085 0.000 1.140 697 N HN 0.481 nan 8.380 nan 0.000 0.488 698 Y N -0.062 120.262 120.300 0.040 0.000 2.656 698 Y HA 0.464 3.931 4.550 -1.805 0.000 0.334 698 Y C -1.334 174.574 175.900 0.014 0.000 1.179 698 Y CA -1.358 56.760 58.100 0.030 0.000 1.050 698 Y CB 0.887 39.374 38.460 0.045 0.000 1.308 698 Y HN 0.195 nan 8.280 nan 0.000 0.456 699 R N 2.358 122.954 120.500 0.160 0.000 2.246 699 R HA 0.616 3.872 4.340 -1.805 0.000 0.332 699 R C -1.278 175.071 176.300 0.081 0.000 0.974 699 R CA -0.537 55.596 56.100 0.056 0.000 0.837 699 R CB 1.161 31.484 30.300 0.039 0.000 1.145 699 R HN 0.628 nan 8.270 nan 0.000 0.467 700 L N 0.972 122.215 121.223 0.033 0.000 2.334 700 L HA 0.534 3.791 4.340 -1.805 0.000 0.270 700 L C 0.402 177.272 176.870 0.001 0.000 1.018 700 L CA -0.684 54.180 54.840 0.040 0.000 0.811 700 L CB 2.180 44.257 42.059 0.029 0.000 1.271 700 L HN 0.434 nan 8.230 nan 0.000 0.443 701 T N 1.414 115.978 114.554 0.017 0.000 2.863 701 T HA 0.512 3.779 4.350 -1.805 0.000 0.285 701 T C -2.543 172.188 174.700 0.052 0.000 1.009 701 T CA -1.557 60.547 62.100 0.007 0.000 0.989 701 T CB 1.921 70.798 68.868 0.016 0.000 1.004 701 T HN 0.228 nan 8.240 nan 0.000 0.455 702 P HA 0.336 nan 4.420 nan 0.000 0.270 702 P C -1.335 175.868 177.300 -0.163 0.000 1.223 702 P CA -0.265 62.786 63.100 -0.081 0.000 0.785 702 P CB 0.579 32.219 31.700 -0.099 0.000 0.923 703 S N 0.759 116.303 115.700 -0.261 0.000 2.533 703 S HA 0.621 4.007 4.470 -1.805 0.000 0.271 703 S C -1.656 172.710 174.600 -0.390 0.000 1.143 703 S CA -0.720 57.328 58.200 -0.254 0.000 0.891 703 S CB 0.294 63.419 63.200 -0.126 0.000 1.105 703 S HN 0.115 nan 8.310 nan 0.000 0.468 704 F N 2.683 122.548 119.950 -0.142 0.000 2.408 704 F HA 0.602 4.045 4.527 -1.807 0.000 0.344 704 F C 0.922 176.598 175.800 -0.207 0.000 1.112 704 F CA -0.379 57.523 58.000 -0.163 0.000 1.096 704 F CB 1.330 40.194 39.000 -0.227 0.000 1.129 704 F HN 0.458 nan 8.300 nan 0.000 0.486 705 E N 2.154 122.356 120.200 0.003 0.000 2.336 705 E HA 0.292 3.559 4.350 -1.805 0.000 0.267 705 E C -1.231 175.292 176.600 -0.129 0.000 0.906 705 E CA -0.905 55.430 56.400 -0.109 0.000 0.781 705 E CB 2.061 31.748 29.700 -0.020 0.000 1.261 705 E HN 0.437 nan 8.360 nan 0.000 0.436 706 Y N 0.713 121.027 120.300 0.024 0.000 2.298 706 Y HA 0.228 3.694 4.550 -1.807 0.000 0.329 706 Y C 1.006 176.899 175.900 -0.013 0.000 1.293 706 Y CA -0.184 57.917 58.100 0.003 0.000 1.388 706 Y CB 0.830 39.280 38.460 -0.017 0.000 1.309 706 Y HN 0.282 nan 8.280 nan 0.000 0.544 707 Q N 0.411 120.293 119.800 0.137 0.000 2.482 707 Q HA 0.529 3.785 4.340 -1.805 0.000 0.286 707 Q C -3.134 172.832 176.000 -0.057 0.000 1.007 707 Q CA -2.393 53.425 55.803 0.024 0.000 0.801 707 Q CB 1.963 30.703 28.738 0.002 0.000 1.455 707 Q HN 0.308 nan 8.270 nan 0.000 0.398 708 P HA 0.120 nan 4.420 nan 0.000 0.276 708 P C -0.769 176.312 177.300 -0.364 0.000 1.230 708 P CA -0.134 62.843 63.100 -0.205 0.000 0.776 708 P CB 0.452 32.045 31.700 -0.178 0.000 0.888 709 D N 4.529 124.604 120.400 -0.543 0.000 2.658 709 D HA -0.066 3.491 4.640 -1.805 0.000 0.230 709 D C -1.063 174.589 176.300 -1.080 0.000 1.118 709 D CA -0.497 52.889 54.000 -1.022 0.000 0.848 709 D CB 0.288 40.070 40.800 -1.697 0.000 1.160 709 D HN 0.310 nan 8.370 nan 0.000 0.497 710 P HA -0.101 nan 4.420 nan 0.000 0.226 710 P C 1.378 178.214 177.300 -0.774 0.000 1.153 710 P CA 0.796 63.379 63.100 -0.863 0.000 0.777 710 P CB -0.083 30.965 31.700 -1.086 0.000 0.794 711 W N 0.997 121.864 121.300 -0.722 0.000 2.402 711 W HA 0.001 3.575 4.660 -1.810 0.000 0.286 711 W C 1.487 177.992 176.519 -0.023 0.000 1.221 711 W CA 0.639 57.816 57.345 -0.280 0.000 1.257 711 W CB -2.296 27.174 29.460 0.017 0.000 1.120 711 W HN -0.187 nan 8.180 nan 0.000 0.551 712 N N 0.570 119.153 118.700 -0.194 0.000 2.289 712 N HA -0.110 3.547 4.740 -1.805 0.000 0.184 712 N C 1.368 176.845 175.510 -0.055 0.000 1.016 712 N CA 2.218 55.228 53.050 -0.065 0.000 0.872 712 N CB -0.654 37.720 38.487 -0.187 0.000 0.973 712 N HN 0.350 nan 8.380 nan 0.000 0.433 713 T N -0.815 113.661 114.554 -0.130 0.000 2.980 713 T HA -0.050 3.217 4.350 -1.805 0.000 0.239 713 T C 0.723 175.395 174.700 -0.046 0.000 1.011 713 T CA 0.100 62.144 62.100 -0.094 0.000 1.171 713 T CB -0.433 68.351 68.868 -0.141 0.000 0.873 713 T HN 0.280 nan 8.240 nan 0.000 0.431 714 H N 2.973 121.950 119.070 -0.156 0.000 3.001 714 H HA 0.313 3.789 4.556 -1.800 0.000 0.334 714 H C -0.360 174.857 175.328 -0.185 0.000 1.034 714 H CA -0.444 55.502 56.048 -0.170 0.000 1.420 714 H CB 0.291 29.954 29.762 -0.165 0.000 1.405 714 H HN 0.103 nan 8.280 nan 0.000 0.593 715 V N 3.272 122.700 119.914 -0.809 0.000 2.472 715 V HA 0.328 3.365 4.120 -1.805 0.000 0.290 715 V C -0.090 175.526 176.094 -0.796 0.000 1.037 715 V CA -1.165 60.804 62.300 -0.551 0.000 0.908 715 V CB 0.566 32.250 31.823 -0.232 0.000 0.985 715 V HN 0.709 nan 8.190 nan 0.000 0.454 716 W N 0.000 121.156 121.300 -0.240 0.000 2.388 716 W HA 0.000 3.571 4.660 -1.816 0.000 0.303 716 W CA 0.000 57.299 57.345 -0.076 0.000 1.226 716 W CB 0.000 29.480 29.460 0.033 0.000 1.126 716 W HN 0.000 nan 8.180 nan 0.000 0.535