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 3jt9_1_B DATA FIRST_RESID 299 DATA SEQUENCE RFLKVKNWET DVVLTDTLHL KSTLETGCTE HICMGSIMLP XXXXXXXXXV DATA SEQUENCE RTKDQLFPLA KEFLDQYYSS IKRFGSKAHM DRLEEVNKEI ESTSTYQLKD DATA SEQUENCE TELIYGAKHA WRNASRCVGR IQWSKLQVFD ARDCTTAHGM FNYICNHVKY DATA SEQUENCE ATNKGNLRSA ITIFPQRTDG KHDFRVWNSQ LIRYAGYKQP DGSTLGDPAN DATA SEQUENCE VQFTEICIQQ GWKAPRGRFD VLPLLLQANG NDPELFQIPP ELVLEVPIRH DATA SEQUENCE PKFDWFKDLG LKWYGLPAVS NMLLEIGGLE FSACPFSGWY MGTEIGVRDY DATA SEQUENCE CDNSRYNILE EVAKKMDLDM RKTSSLWKDQ ALVEINIAVL YSFQSDKVTI DATA SEQUENCE VDHHSATESF IKHMENEYRC RGGCPADWVW IVPPMSGSIT PVFHQEMLNY DATA SEQUENCE RLTPSFEYQP DPWNTHVWKG 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 0.000 176.091 176.300 -0.349 0.000 0.893 299 R CA 0.000 55.890 56.100 -0.350 0.000 0.921 299 R CB 0.000 30.260 30.300 -0.067 0.000 0.687 300 F N 4.700 124.707 119.950 0.096 0.000 2.421 300 F HA 0.509 5.038 4.527 0.004 0.000 0.337 300 F C 0.213 176.050 175.800 0.062 0.000 1.105 300 F CA -0.813 57.250 58.000 0.105 0.000 1.049 300 F CB 1.343 40.377 39.000 0.057 0.000 1.139 300 F HN 0.099 nan 8.300 nan 0.000 0.479 301 L N 3.902 125.247 121.223 0.203 0.000 2.333 301 L HA 0.474 4.817 4.340 0.004 0.000 0.280 301 L C -0.610 176.329 176.870 0.115 0.000 1.004 301 L CA -0.872 53.999 54.840 0.051 0.000 0.820 301 L CB 1.913 43.857 42.059 -0.193 0.000 1.247 301 L HN 0.609 nan 8.230 nan 0.000 0.416 302 K N 2.987 123.435 120.400 0.079 0.000 2.159 302 K HA 0.631 4.953 4.320 0.004 0.000 0.266 302 K C -0.814 175.808 176.600 0.037 0.000 0.975 302 K CA -0.693 55.626 56.287 0.053 0.000 0.865 302 K CB 2.289 34.798 32.500 0.014 0.000 1.087 302 K HN 0.380 nan 8.250 nan 0.000 0.446 303 V N -0.775 119.144 119.914 0.007 0.000 2.680 303 V HA 0.561 4.683 4.120 0.004 0.000 0.309 303 V C -0.696 175.350 176.094 -0.080 0.000 1.052 303 V CA -0.985 61.317 62.300 0.003 0.000 0.908 303 V CB 1.591 33.434 31.823 0.033 0.000 1.001 303 V HN 0.771 nan 8.190 nan 0.000 0.431 304 K N 3.042 123.399 120.400 -0.071 0.000 2.259 304 K HA 0.434 4.757 4.320 0.004 0.000 0.252 304 K C -0.793 175.720 176.600 -0.144 0.000 0.936 304 K CA -0.675 55.481 56.287 -0.218 0.000 0.810 304 K CB 1.770 33.994 32.500 -0.460 0.000 1.143 304 K HN 0.902 nan 8.250 nan 0.000 0.427 305 N N 3.790 122.402 118.700 -0.146 0.000 2.419 305 N HA 0.082 4.825 4.740 0.004 0.000 0.264 305 N C -0.307 175.167 175.510 -0.060 0.000 1.031 305 N CA -0.233 52.822 53.050 0.009 0.000 0.951 305 N CB 0.503 39.011 38.487 0.035 0.000 1.101 305 N HN 0.673 nan 8.380 nan 0.000 0.488 306 W N 2.166 123.546 121.300 0.133 0.000 3.047 306 W HA 0.129 4.791 4.660 0.003 0.000 0.250 306 W C 1.884 178.459 176.519 0.093 0.000 1.314 306 W CA -0.203 57.216 57.345 0.123 0.000 1.540 306 W CB 0.447 30.006 29.460 0.165 0.000 1.127 306 W HN 0.662 nan 8.180 nan 0.000 0.679 307 E N -0.457 119.873 120.200 0.217 0.000 2.127 307 E HA -0.089 4.264 4.350 0.004 0.000 0.191 307 E C 2.225 178.837 176.600 0.020 0.000 0.964 307 E CA 1.797 58.225 56.400 0.046 0.000 0.832 307 E CB 0.014 29.644 29.700 -0.117 0.000 0.790 307 E HN 0.096 nan 8.360 nan 0.000 0.465 308 T N -2.934 111.627 114.554 0.012 0.000 3.001 308 T HA 0.130 4.483 4.350 0.004 0.000 0.251 308 T C 0.178 174.845 174.700 -0.054 0.000 1.040 308 T CA 0.385 62.474 62.100 -0.019 0.000 0.985 308 T CB 0.156 69.015 68.868 -0.015 0.000 1.011 308 T HN -0.018 nan 8.240 nan 0.000 0.509 309 D N 0.329 120.673 120.400 -0.094 0.000 3.077 309 D HA -0.122 4.521 4.640 0.004 0.000 0.217 309 D C -0.204 176.001 176.300 -0.158 0.000 1.162 309 D CA 0.487 54.386 54.000 -0.168 0.000 0.943 309 D CB -2.081 38.636 40.800 -0.139 0.000 1.122 309 D HN 0.457 nan 8.370 nan 0.000 0.413 310 V N 0.857 120.697 119.914 -0.124 0.000 2.493 310 V HA 0.080 4.203 4.120 0.004 0.000 0.292 310 V C 0.970 176.966 176.094 -0.164 0.000 1.016 310 V CA 0.005 62.230 62.300 -0.124 0.000 1.097 310 V CB 1.347 33.110 31.823 -0.099 0.000 0.947 310 V HN -0.036 nan 8.190 nan 0.000 0.479 311 V N 7.478 127.296 119.914 -0.160 0.000 2.398 311 V HA 0.473 4.595 4.120 0.004 0.000 0.286 311 V C 0.044 176.039 176.094 -0.165 0.000 1.026 311 V CA -0.420 61.781 62.300 -0.165 0.000 0.868 311 V CB 1.488 33.224 31.823 -0.145 0.000 0.982 311 V HN 0.620 nan 8.190 nan 0.000 0.443 312 L N 3.636 124.728 121.223 -0.218 0.000 2.322 312 L HA 0.705 5.048 4.340 0.004 0.000 0.269 312 L C 0.007 176.829 176.870 -0.081 0.000 1.012 312 L CA -0.444 54.229 54.840 -0.279 0.000 0.815 312 L CB 2.340 43.914 42.059 -0.809 0.000 1.295 312 L HN 0.520 nan 8.230 nan 0.000 0.438 313 T N 0.023 114.647 114.554 0.117 0.000 2.815 313 T HA 0.210 4.562 4.350 0.004 0.000 0.289 313 T C -0.935 174.011 174.700 0.411 0.000 1.000 313 T CA -0.493 61.739 62.100 0.220 0.000 0.958 313 T CB 1.246 70.170 68.868 0.093 0.000 0.944 313 T HN 0.434 nan 8.240 nan 0.000 0.442 314 D N 2.311 122.955 120.400 0.407 0.000 2.233 314 D HA 0.277 4.920 4.640 0.004 0.000 0.240 314 D C 0.846 177.353 176.300 0.344 0.000 1.074 314 D CA -0.349 53.842 54.000 0.318 0.000 0.838 314 D CB 1.710 42.694 40.800 0.306 0.000 1.124 314 D HN 0.608 nan 8.370 nan 0.000 0.475 315 T N 1.039 115.719 114.554 0.209 0.000 2.964 315 T HA -0.042 4.310 4.350 0.004 0.000 0.249 315 T C 1.921 176.537 174.700 -0.140 0.000 1.000 315 T CA -0.228 61.921 62.100 0.082 0.000 0.992 315 T CB -0.023 68.908 68.868 0.104 0.000 1.087 315 T HN 0.239 nan 8.240 nan 0.000 0.489 316 L N 3.485 124.664 121.223 -0.073 0.000 2.089 316 L HA -0.205 4.138 4.340 0.004 0.000 0.213 316 L C 2.605 179.311 176.870 -0.273 0.000 1.079 316 L CA 2.217 56.990 54.840 -0.110 0.000 0.758 316 L CB -0.982 41.070 42.059 -0.011 0.000 0.891 316 L HN 0.631 nan 8.230 nan 0.000 0.433 317 H N -1.337 117.426 119.070 -0.511 0.000 2.489 317 H HA -0.161 4.397 4.556 0.005 0.000 0.295 317 H C 2.023 177.052 175.328 -0.499 0.000 1.082 317 H CA 1.549 56.974 56.048 -1.037 0.000 1.295 317 H CB -0.777 28.390 29.762 -0.991 0.000 1.380 317 H HN 0.457 nan 8.280 nan 0.000 0.548 318 L N 0.527 121.158 121.223 -0.986 0.000 2.191 318 L HA -0.109 4.234 4.340 0.004 0.000 0.212 318 L C 2.045 178.728 176.870 -0.312 0.000 1.103 318 L CA 1.047 55.518 54.840 -0.614 0.000 0.769 318 L CB -0.197 41.543 42.059 -0.531 0.000 0.908 318 L HN 0.120 nan 8.230 nan 0.000 0.438 319 K N -0.328 119.921 120.400 -0.251 0.000 2.444 319 K HA 0.104 4.426 4.320 0.004 0.000 0.193 319 K C 0.768 177.324 176.600 -0.075 0.000 1.024 319 K CA 0.056 56.267 56.287 -0.127 0.000 1.077 319 K CB 0.236 32.686 32.500 -0.083 0.000 0.833 319 K HN 0.050 nan 8.250 nan 0.000 0.517 320 S N 1.267 116.904 115.700 -0.106 0.000 2.531 320 S HA 0.078 4.551 4.470 0.004 0.000 0.279 320 S C 1.149 175.744 174.600 -0.008 0.000 1.305 320 S CA -0.129 58.062 58.200 -0.015 0.000 1.058 320 S CB 0.670 63.858 63.200 -0.021 0.000 0.899 320 S HN 0.418 nan 8.310 nan 0.000 0.493 321 T N 4.242 118.808 114.554 0.020 0.000 3.111 321 T HA 0.287 4.639 4.350 0.004 0.000 0.236 321 T C 0.826 175.539 174.700 0.021 0.000 0.984 321 T CA -0.209 61.899 62.100 0.013 0.000 1.195 321 T CB -0.554 68.322 68.868 0.013 0.000 0.929 321 T HN 0.494 nan 8.240 nan 0.000 0.431 322 L N 1.847 123.087 121.223 0.029 0.000 2.473 322 L HA 0.324 4.666 4.340 0.004 0.000 0.268 322 L C 0.495 177.387 176.870 0.037 0.000 1.215 322 L CA -0.249 54.607 54.840 0.027 0.000 0.823 322 L CB 0.115 42.185 42.059 0.018 0.000 1.099 322 L HN 0.281 nan 8.230 nan 0.000 0.483 323 E N -0.681 119.538 120.200 0.032 0.000 2.250 323 E HA 0.192 4.544 4.350 0.004 0.000 0.269 323 E C 0.357 176.982 176.600 0.042 0.000 1.018 323 E CA 0.001 56.424 56.400 0.038 0.000 0.873 323 E CB 1.379 31.098 29.700 0.031 0.000 1.134 323 E HN 0.732 nan 8.360 nan 0.000 0.403 324 T N -2.014 112.569 114.554 0.048 0.000 3.015 324 T HA 0.259 4.611 4.350 0.004 0.000 0.250 324 T C 1.365 176.093 174.700 0.046 0.000 1.057 324 T CA 0.358 62.488 62.100 0.051 0.000 1.066 324 T CB 0.348 69.254 68.868 0.063 0.000 0.959 324 T HN 0.758 nan 8.240 nan 0.000 0.488 325 G N 0.515 109.342 108.800 0.044 0.000 2.254 325 G HA2 -0.235 3.728 3.960 0.004 0.000 0.225 325 G HA3 -0.235 3.728 3.960 0.004 0.000 0.225 325 G C 0.274 175.201 174.900 0.044 0.000 1.003 325 G CA -0.228 44.898 45.100 0.044 0.000 0.622 325 G HN 0.735 nan 8.290 nan 0.000 0.507 326 C N 2.131 121.457 119.300 0.044 0.000 2.466 326 C HA 0.822 5.284 4.460 0.004 0.000 0.379 326 C C 1.087 176.100 174.990 0.039 0.000 1.251 326 C CA 0.560 59.603 59.018 0.041 0.000 2.263 326 C CB 0.719 28.481 27.740 0.038 0.000 2.511 326 C HN 0.933 nan 8.230 nan 0.000 0.573 327 T N -0.936 113.642 114.554 0.040 0.000 2.858 327 T HA 0.396 4.748 4.350 0.004 0.000 0.285 327 T C 0.425 175.128 174.700 0.005 0.000 1.052 327 T CA -0.526 61.599 62.100 0.041 0.000 1.009 327 T CB 0.996 69.913 68.868 0.082 0.000 1.241 327 T HN 0.539 nan 8.240 nan 0.000 0.542 328 E N -0.558 119.618 120.200 -0.040 0.000 2.333 328 E HA -0.024 4.329 4.350 0.004 0.000 0.198 328 E C 1.099 177.520 176.600 -0.299 0.000 1.007 328 E CA 1.208 57.498 56.400 -0.184 0.000 0.845 328 E CB -0.265 29.270 29.700 -0.276 0.000 0.766 328 E HN 0.744 nan 8.360 nan 0.000 0.507 329 H N -1.480 117.594 119.070 0.006 0.000 2.740 329 H HA 0.423 4.981 4.556 0.004 0.000 0.265 329 H C -0.243 175.088 175.328 0.005 0.000 0.978 329 H CA -0.058 55.993 56.048 0.005 0.000 1.198 329 H CB 1.187 30.952 29.762 0.006 0.000 1.467 329 H HN -0.022 nan 8.280 nan 0.000 0.511 330 I N 0.310 120.935 120.570 0.092 0.000 2.680 330 I HA 0.204 4.376 4.170 0.004 0.000 0.291 330 I C -1.392 174.747 176.117 0.036 0.000 1.244 330 I CA -0.901 60.435 61.300 0.060 0.000 1.042 330 I CB 1.560 39.599 38.000 0.065 0.000 1.277 330 I HN 0.088 nan 8.210 nan 0.000 0.423 331 C N 7.729 127.044 119.300 0.025 0.000 2.295 331 C HA 0.539 5.002 4.460 0.004 0.000 0.331 331 C C 0.812 175.821 174.990 0.031 0.000 1.280 331 C CA -0.469 58.562 59.018 0.022 0.000 1.746 331 C CB 0.396 28.139 27.740 0.005 0.000 2.328 331 C HN 0.831 nan 8.230 nan 0.000 0.521 332 M N 4.796 124.420 119.600 0.041 0.000 2.576 332 M HA 0.190 4.673 4.480 0.004 0.000 0.322 332 M C 1.846 178.185 176.300 0.064 0.000 1.184 332 M CA 0.071 55.401 55.300 0.050 0.000 0.967 332 M CB 0.052 32.683 32.600 0.051 0.000 1.372 332 M HN 0.998 nan 8.290 nan 0.000 0.509 333 G N 1.297 110.133 108.800 0.060 0.000 2.499 333 G HA2 -0.232 3.730 3.960 0.004 0.000 0.221 333 G HA3 -0.232 3.730 3.960 0.004 0.000 0.221 333 G C 1.455 176.427 174.900 0.120 0.000 1.109 333 G CA 1.584 46.732 45.100 0.081 0.000 0.749 333 G HN 0.584 nan 8.290 nan 0.000 0.568 334 S N -0.499 115.265 115.700 0.108 0.000 2.540 334 S HA 0.352 4.825 4.470 0.004 0.000 0.218 334 S C 0.671 175.356 174.600 0.142 0.000 0.977 334 S CA -0.627 57.656 58.200 0.138 0.000 0.918 334 S CB 0.145 63.407 63.200 0.103 0.000 0.806 334 S HN 0.015 nan 8.310 nan 0.000 0.496 335 I N 2.518 123.161 120.570 0.120 0.000 2.471 335 I HA 0.228 4.401 4.170 0.004 0.000 0.286 335 I C 1.444 177.649 176.117 0.146 0.000 1.079 335 I CA -0.103 61.264 61.300 0.111 0.000 1.398 335 I CB 0.552 38.600 38.000 0.081 0.000 1.403 335 I HN 0.312 nan 8.210 nan 0.000 0.530 336 M N 6.854 126.545 119.600 0.153 0.000 2.086 336 M HA -0.034 4.449 4.480 0.004 0.000 0.261 336 M C 0.295 176.672 176.300 0.127 0.000 1.067 336 M CA 2.030 57.447 55.300 0.195 0.000 1.116 336 M CB 0.179 32.877 32.600 0.163 0.000 1.348 336 M HN 0.467 nan 8.290 nan 0.000 0.407 337 L N 1.086 122.352 121.223 0.072 0.000 2.433 337 L HA 0.452 4.794 4.340 0.004 0.000 0.256 337 L C -2.194 174.719 176.870 0.071 0.000 1.063 337 L CA -1.810 53.072 54.840 0.069 0.000 0.922 337 L CB -0.047 42.002 42.059 -0.017 0.000 1.238 337 L HN 0.109 nan 8.230 nan 0.000 0.466 349 R N 0.272 120.775 120.500 0.005 0.000 2.828 349 R HA 0.786 5.129 4.340 0.004 0.000 0.264 349 R C -0.174 176.140 176.300 0.022 0.000 1.022 349 R CA -0.387 55.720 56.100 0.012 0.000 1.021 349 R CB 2.166 32.473 30.300 0.012 0.000 1.163 349 R HN 0.457 nan 8.270 nan 0.000 0.494 350 T N 1.430 116.000 114.554 0.027 0.000 2.922 350 T HA 0.162 4.515 4.350 0.004 0.000 0.285 350 T C 1.034 175.763 174.700 0.048 0.000 1.005 350 T CA -0.680 61.439 62.100 0.032 0.000 1.061 350 T CB 1.411 70.296 68.868 0.027 0.000 1.007 350 T HN 0.418 nan 8.240 nan 0.000 0.502 351 K N 1.023 121.452 120.400 0.047 0.000 2.103 351 K HA -0.194 4.128 4.320 0.004 0.000 0.207 351 K C 1.857 178.502 176.600 0.075 0.000 1.048 351 K CA 1.811 58.135 56.287 0.061 0.000 0.930 351 K CB -0.119 32.402 32.500 0.037 0.000 0.716 351 K HN 0.677 nan 8.250 nan 0.000 0.444 352 D N 1.205 121.638 120.400 0.055 0.000 2.097 352 D HA -0.202 4.441 4.640 0.004 0.000 0.195 352 D C 2.027 178.370 176.300 0.072 0.000 0.989 352 D CA 1.522 55.557 54.000 0.058 0.000 0.827 352 D CB 0.102 40.924 40.800 0.037 0.000 0.966 352 D HN 0.379 nan 8.370 nan 0.000 0.456 353 Q N -0.665 119.170 119.800 0.059 0.000 2.331 353 Q HA -0.033 4.310 4.340 0.004 0.000 0.203 353 Q C 2.102 178.141 176.000 0.065 0.000 0.944 353 Q CA 0.311 56.146 55.803 0.053 0.000 0.892 353 Q CB -0.174 28.587 28.738 0.037 0.000 0.983 353 Q HN 0.311 nan 8.270 nan 0.000 0.482 354 L N 0.379 121.655 121.223 0.088 0.000 2.072 354 L HA 0.008 4.350 4.340 0.004 0.000 0.205 354 L C 2.073 179.010 176.870 0.112 0.000 1.079 354 L CA 1.446 56.352 54.840 0.110 0.000 0.752 354 L CB -0.679 41.462 42.059 0.138 0.000 0.906 354 L HN 0.190 nan 8.230 nan 0.000 0.436 355 F N 1.393 121.342 119.950 -0.002 0.000 2.134 355 F HA -0.071 4.459 4.527 0.004 0.000 0.299 355 F C -0.557 175.232 175.800 -0.018 0.000 1.097 355 F CA 1.231 59.207 58.000 -0.040 0.000 1.264 355 F CB -1.611 37.357 39.000 -0.054 0.000 1.001 355 F HN 0.149 nan 8.300 nan 0.000 0.479 356 P HA -0.227 nan 4.420 nan 0.000 0.216 356 P C 2.117 179.334 177.300 -0.138 0.000 1.157 356 P CA 1.959 64.987 63.100 -0.120 0.000 0.880 356 P CB -0.267 31.432 31.700 -0.002 0.000 0.791 357 L N -1.186 120.001 121.223 -0.061 0.000 2.093 357 L HA -0.127 4.215 4.340 0.004 0.000 0.208 357 L C 2.674 179.553 176.870 0.014 0.000 1.085 357 L CA 1.496 56.335 54.840 -0.002 0.000 0.755 357 L CB -1.249 40.830 42.059 0.032 0.000 0.904 357 L HN -0.066 nan 8.230 nan 0.000 0.435 358 A N 0.395 123.164 122.820 -0.086 0.000 1.858 358 A HA -0.259 4.063 4.320 0.004 0.000 0.216 358 A C 2.419 179.891 177.584 -0.188 0.000 1.190 358 A CA 2.054 54.017 52.037 -0.124 0.000 0.617 358 A CB -0.494 18.226 19.000 -0.468 0.000 0.827 358 A HN 0.323 nan 8.150 nan 0.000 0.443 359 K N -0.159 119.931 120.400 -0.517 0.000 2.009 359 K HA -0.247 4.076 4.320 0.004 0.000 0.210 359 K C 2.126 178.650 176.600 -0.127 0.000 1.049 359 K CA 1.877 57.892 56.287 -0.453 0.000 0.929 359 K CB -0.254 31.847 32.500 -0.666 0.000 0.714 359 K HN 0.632 nan 8.250 nan 0.000 0.440 360 E N -0.151 120.007 120.200 -0.070 0.000 2.033 360 E HA -0.264 4.089 4.350 0.004 0.000 0.199 360 E C 1.936 178.593 176.600 0.096 0.000 1.011 360 E CA 1.717 58.135 56.400 0.030 0.000 0.815 360 E CB -0.370 29.351 29.700 0.036 0.000 0.755 360 E HN 0.392 nan 8.360 nan 0.000 0.451 361 F N 1.224 121.182 119.950 0.013 0.000 2.120 361 F HA -0.185 4.345 4.527 0.004 0.000 0.300 361 F C 1.902 177.756 175.800 0.090 0.000 1.095 361 F CA 1.629 59.669 58.000 0.066 0.000 1.249 361 F CB -0.232 38.821 39.000 0.089 0.000 0.995 361 F HN 0.042 nan 8.300 nan 0.000 0.480 362 L N -0.235 120.901 121.223 -0.145 0.000 2.156 362 L HA -0.155 4.188 4.340 0.004 0.000 0.208 362 L C 2.124 178.991 176.870 -0.005 0.000 1.095 362 L CA 1.047 55.824 54.840 -0.105 0.000 0.770 362 L CB -0.855 41.276 42.059 0.120 0.000 0.914 362 L HN 0.035 nan 8.230 nan 0.000 0.439 363 D N 0.077 120.515 120.400 0.064 0.000 2.123 363 D HA -0.207 4.436 4.640 0.004 0.000 0.196 363 D C 2.287 178.619 176.300 0.054 0.000 0.992 363 D CA 1.229 55.318 54.000 0.148 0.000 0.833 363 D CB -0.139 40.837 40.800 0.294 0.000 0.954 363 D HN 0.395 nan 8.370 nan 0.000 0.455 364 Q N -0.721 119.042 119.800 -0.062 0.000 2.020 364 Q HA -0.187 4.156 4.340 0.004 0.000 0.202 364 Q C 2.102 177.884 176.000 -0.364 0.000 0.982 364 Q CA 1.155 56.881 55.803 -0.128 0.000 0.838 364 Q CB -0.347 28.365 28.738 -0.043 0.000 0.899 364 Q HN 0.356 nan 8.270 nan 0.000 0.423 365 Y N 0.313 120.120 120.300 -0.821 0.000 2.040 365 Y HA -0.356 4.197 4.550 0.004 0.000 0.275 365 Y C 1.877 177.303 175.900 -0.791 0.000 1.171 365 Y CA 1.838 59.206 58.100 -1.219 0.000 1.123 365 Y CB -0.601 37.089 38.460 -1.284 0.000 0.963 365 Y HN 0.117 nan 8.280 nan 0.000 0.493 366 Y N -0.206 119.682 120.300 -0.687 0.000 2.224 366 Y HA -0.226 4.327 4.550 0.004 0.000 0.289 366 Y C 2.797 178.439 175.900 -0.430 0.000 1.146 366 Y CA 1.714 59.401 58.100 -0.689 0.000 1.182 366 Y CB -0.626 37.261 38.460 -0.954 0.000 0.983 366 Y HN 0.110 nan 8.280 nan 0.000 0.524 367 S N -0.425 115.204 115.700 -0.118 0.000 2.359 367 S HA -0.267 4.205 4.470 0.004 0.000 0.224 367 S C 2.319 176.813 174.600 -0.178 0.000 1.035 367 S CA 1.551 59.706 58.200 -0.075 0.000 1.018 367 S CB -0.805 62.349 63.200 -0.076 0.000 0.876 367 S HN 0.667 nan 8.310 nan 0.000 0.448 368 S N 2.863 118.397 115.700 -0.276 0.000 2.374 368 S HA -0.151 4.321 4.470 0.004 0.000 0.227 368 S C 1.792 176.254 174.600 -0.231 0.000 1.037 368 S CA 1.480 59.566 58.200 -0.191 0.000 1.024 368 S CB -0.988 62.141 63.200 -0.119 0.000 0.861 368 S HN 0.725 nan 8.310 nan 0.000 0.456 369 I N -1.676 118.627 120.570 -0.446 0.000 3.680 369 I HA 0.309 4.481 4.170 0.004 0.000 0.306 369 I C 0.060 176.055 176.117 -0.203 0.000 1.260 369 I CA -0.207 60.879 61.300 -0.357 0.000 1.201 369 I CB -0.731 36.935 38.000 -0.556 0.000 1.009 369 I HN 0.087 nan 8.210 nan 0.000 0.467 370 K N 1.636 121.951 120.400 -0.141 0.000 3.096 370 K HA -0.155 4.167 4.320 0.004 0.000 0.266 370 K C -0.148 176.444 176.600 -0.013 0.000 1.043 370 K CA 0.339 56.592 56.287 -0.056 0.000 0.758 370 K CB -1.144 31.331 32.500 -0.041 0.000 1.260 370 K HN 0.511 nan 8.250 nan 0.000 0.481 371 R N 0.066 120.570 120.500 0.007 0.000 2.615 371 R HA 0.150 4.493 4.340 0.004 0.000 0.448 371 R C -0.274 176.107 176.300 0.135 0.000 1.009 371 R CA -0.415 55.739 56.100 0.090 0.000 1.111 371 R CB -0.079 30.310 30.300 0.149 0.000 1.461 371 R HN 0.207 nan 8.270 nan 0.000 0.587 372 F N 1.314 121.248 119.950 -0.028 0.000 2.543 372 F HA 0.272 4.801 4.527 0.004 0.000 0.375 372 F C 1.429 177.312 175.800 0.139 0.000 1.075 372 F CA 1.745 59.744 58.000 -0.001 0.000 1.225 372 F CB 0.707 39.688 39.000 -0.031 0.000 1.099 372 F HN 0.545 nan 8.300 nan 0.000 0.561 373 G N 3.190 111.964 108.800 -0.042 0.000 2.179 373 G HA2 -0.301 3.662 3.960 0.004 0.000 0.260 373 G HA3 -0.301 3.662 3.960 0.004 0.000 0.260 373 G C 0.284 175.145 174.900 -0.065 0.000 0.977 373 G CA 0.296 45.312 45.100 -0.141 0.000 0.641 373 G HN 1.144 nan 8.290 nan 0.000 0.533 374 S N -0.499 115.195 115.700 -0.010 0.000 2.596 374 S HA 0.437 4.909 4.470 0.004 0.000 0.260 374 S C 1.425 175.977 174.600 -0.080 0.000 1.336 374 S CA 0.601 58.790 58.200 -0.018 0.000 0.993 374 S CB 1.627 64.845 63.200 0.029 0.000 0.923 374 S HN 0.517 nan 8.310 nan 0.000 0.567 375 K N 0.623 120.990 120.400 -0.056 0.000 2.103 375 K HA -0.152 4.170 4.320 0.004 0.000 0.207 375 K C 2.162 178.711 176.600 -0.084 0.000 1.048 375 K CA 1.369 57.614 56.287 -0.071 0.000 0.930 375 K CB -0.853 31.624 32.500 -0.039 0.000 0.716 375 K HN 0.767 nan 8.250 nan 0.000 0.444 376 A N 0.348 123.141 122.820 -0.046 0.000 1.969 376 A HA -0.199 4.124 4.320 0.004 0.000 0.218 376 A C 2.007 179.456 177.584 -0.225 0.000 1.169 376 A CA 1.555 53.579 52.037 -0.022 0.000 0.635 376 A CB -0.805 18.270 19.000 0.126 0.000 0.810 376 A HN 0.613 nan 8.150 nan 0.000 0.445 377 H N -1.255 117.432 119.070 -0.639 0.000 2.293 377 H HA -0.114 4.445 4.556 0.004 0.000 0.300 377 H C 2.009 176.967 175.328 -0.617 0.000 1.082 377 H CA 1.506 56.837 56.048 -1.194 0.000 1.308 377 H CB -0.052 29.134 29.762 -0.961 0.000 1.375 377 H HN 0.308 nan 8.280 nan 0.000 0.495 378 M N 0.945 120.281 119.600 -0.439 0.000 2.117 378 M HA -0.147 4.335 4.480 0.004 0.000 0.262 378 M C 1.648 177.815 176.300 -0.221 0.000 1.065 378 M CA 1.188 56.262 55.300 -0.377 0.000 1.114 378 M CB -0.840 31.593 32.600 -0.278 0.000 1.361 378 M HN 0.325 nan 8.290 nan 0.000 0.408 379 D N -0.345 119.960 120.400 -0.159 0.000 2.144 379 D HA -0.153 4.489 4.640 0.004 0.000 0.199 379 D C 2.131 178.397 176.300 -0.057 0.000 0.984 379 D CA 1.081 55.029 54.000 -0.087 0.000 0.834 379 D CB -0.256 40.515 40.800 -0.049 0.000 0.955 379 D HN 0.163 nan 8.370 nan 0.000 0.465 380 R N 0.593 121.053 120.500 -0.066 0.000 2.090 380 R HA 0.038 4.381 4.340 0.004 0.000 0.228 380 R C 2.228 178.539 176.300 0.018 0.000 1.110 380 R CA 0.720 56.830 56.100 0.017 0.000 0.973 380 R CB -0.689 29.677 30.300 0.110 0.000 0.869 380 R HN 0.163 nan 8.270 nan 0.000 0.440 381 L N 0.300 121.499 121.223 -0.039 0.000 1.990 381 L HA -0.220 4.122 4.340 0.004 0.000 0.213 381 L C 2.414 179.331 176.870 0.080 0.000 1.072 381 L CA 2.053 56.912 54.840 0.031 0.000 0.755 381 L CB -0.661 41.358 42.059 -0.066 0.000 0.889 381 L HN 0.282 nan 8.230 nan 0.000 0.432 382 E N 0.480 120.668 120.200 -0.020 0.000 2.051 382 E HA -0.281 4.071 4.350 0.004 0.000 0.192 382 E C 1.993 178.572 176.600 -0.035 0.000 0.991 382 E CA 1.764 58.132 56.400 -0.052 0.000 0.799 382 E CB -0.103 29.554 29.700 -0.072 0.000 0.748 382 E HN 0.419 nan 8.360 nan 0.000 0.449 383 E N -0.495 119.701 120.200 -0.007 0.000 2.085 383 E HA -0.175 4.178 4.350 0.004 0.000 0.194 383 E C 2.033 178.651 176.600 0.029 0.000 0.994 383 E CA 1.580 57.988 56.400 0.013 0.000 0.801 383 E CB -0.033 29.687 29.700 0.034 0.000 0.743 383 E HN 0.204 nan 8.360 nan 0.000 0.453 384 V N 2.024 121.963 119.914 0.042 0.000 2.307 384 V HA -0.286 3.837 4.120 0.004 0.000 0.245 384 V C 2.466 178.575 176.094 0.024 0.000 1.045 384 V CA 2.058 64.359 62.300 0.002 0.000 1.024 384 V CB -0.896 30.845 31.823 -0.137 0.000 0.651 384 V HN 0.464 nan 8.190 nan 0.000 0.449 385 N N 0.257 118.984 118.700 0.046 0.000 2.036 385 N HA -0.274 4.469 4.740 0.004 0.000 0.195 385 N C 1.918 177.329 175.510 -0.165 0.000 1.037 385 N CA 1.872 54.775 53.050 -0.245 0.000 0.855 385 N CB -0.061 38.096 38.487 -0.549 0.000 1.033 385 N HN 0.491 nan 8.380 nan 0.000 0.423 386 K N 0.518 120.858 120.400 -0.101 0.000 2.097 386 K HA -0.142 4.180 4.320 0.004 0.000 0.205 386 K C 2.007 178.595 176.600 -0.019 0.000 1.050 386 K CA 1.036 57.284 56.287 -0.065 0.000 0.938 386 K CB -0.087 32.385 32.500 -0.046 0.000 0.718 386 K HN 0.343 nan 8.250 nan 0.000 0.442 387 E N 1.136 121.346 120.200 0.017 0.000 2.072 387 E HA -0.151 4.202 4.350 0.004 0.000 0.191 387 E C 1.912 178.555 176.600 0.071 0.000 0.985 387 E CA 0.772 57.208 56.400 0.059 0.000 0.801 387 E CB 0.052 29.820 29.700 0.112 0.000 0.750 387 E HN 0.209 nan 8.360 nan 0.000 0.452 388 I N 1.836 122.448 120.570 0.071 0.000 2.099 388 I HA -0.329 3.844 4.170 0.004 0.000 0.239 388 I C 2.650 178.787 176.117 0.033 0.000 1.066 388 I CA 1.905 63.254 61.300 0.081 0.000 1.324 388 I CB -0.643 37.418 38.000 0.101 0.000 1.037 388 I HN 0.284 nan 8.210 nan 0.000 0.401 389 E N 0.659 120.850 120.200 -0.014 0.000 2.130 389 E HA -0.285 4.067 4.350 0.004 0.000 0.196 389 E C 2.150 178.745 176.600 -0.009 0.000 0.998 389 E CA 1.929 58.313 56.400 -0.026 0.000 0.806 389 E CB -0.392 29.271 29.700 -0.062 0.000 0.738 389 E HN 0.443 nan 8.360 nan 0.000 0.459 390 S N 0.204 115.903 115.700 -0.001 0.000 2.406 390 S HA -0.073 4.400 4.470 0.004 0.000 0.224 390 S C 2.110 176.718 174.600 0.013 0.000 1.030 390 S CA 1.491 59.693 58.200 0.003 0.000 0.958 390 S CB -0.183 63.019 63.200 0.004 0.000 0.811 390 S HN 0.552 nan 8.310 nan 0.000 0.489 391 T N -3.658 110.911 114.554 0.026 0.000 2.975 391 T HA 0.347 4.700 4.350 0.004 0.000 0.257 391 T C 0.863 175.583 174.700 0.033 0.000 1.003 391 T CA 0.917 63.034 62.100 0.028 0.000 0.932 391 T CB 0.045 68.935 68.868 0.036 0.000 1.087 391 T HN 0.431 nan 8.240 nan 0.000 0.512 392 S N -0.490 115.235 115.700 0.043 0.000 2.857 392 S HA -0.163 4.309 4.470 0.004 0.000 0.268 392 S C 0.268 174.912 174.600 0.074 0.000 1.297 392 S CA 1.516 59.745 58.200 0.048 0.000 1.280 392 S CB -1.745 61.473 63.200 0.029 0.000 1.562 392 S HN 1.040 nan 8.310 nan 0.000 0.661 393 T N -1.064 113.548 114.554 0.096 0.000 2.590 393 T HA 0.762 5.115 4.350 0.004 0.000 0.282 393 T C -1.749 173.101 174.700 0.251 0.000 0.989 393 T CA 0.176 62.349 62.100 0.123 0.000 1.091 393 T CB 1.541 70.420 68.868 0.019 0.000 1.460 393 T HN 0.991 nan 8.240 nan 0.000 0.499 394 Y N -0.644 119.662 120.300 0.010 0.000 2.677 394 Y HA 0.742 5.295 4.550 0.004 0.000 0.334 394 Y C -1.610 174.304 175.900 0.024 0.000 1.196 394 Y CA -1.256 56.863 58.100 0.030 0.000 1.059 394 Y CB 0.940 39.438 38.460 0.064 0.000 1.315 394 Y HN 0.347 nan 8.280 nan 0.000 0.455 395 Q N 2.708 122.527 119.800 0.030 0.000 2.293 395 Q HA 0.467 4.810 4.340 0.004 0.000 0.261 395 Q C -0.847 175.166 176.000 0.021 0.000 0.960 395 Q CA -0.756 55.020 55.803 -0.045 0.000 0.882 395 Q CB 2.577 31.331 28.738 0.027 0.000 1.275 395 Q HN 0.819 nan 8.270 nan 0.000 0.445 396 L N 2.696 123.896 121.223 -0.038 0.000 2.380 396 L HA 0.164 4.507 4.340 0.004 0.000 0.273 396 L C 0.807 177.704 176.870 0.044 0.000 1.138 396 L CA -0.400 54.470 54.840 0.050 0.000 0.832 396 L CB 0.330 42.403 42.059 0.024 0.000 1.124 396 L HN 0.216 nan 8.230 nan 0.000 0.454 397 K N 1.902 122.331 120.400 0.047 0.000 2.336 397 K HA -0.008 4.314 4.320 0.004 0.000 0.262 397 K C 0.566 177.148 176.600 -0.031 0.000 0.992 397 K CA -0.227 56.063 56.287 0.005 0.000 0.927 397 K CB 0.501 32.995 32.500 -0.010 0.000 0.956 397 K HN 0.459 nan 8.250 nan 0.000 0.495 398 D N 0.860 121.244 120.400 -0.027 0.000 2.116 398 D HA -0.173 4.470 4.640 0.004 0.000 0.193 398 D C 1.713 177.986 176.300 -0.044 0.000 0.998 398 D CA 2.293 56.271 54.000 -0.038 0.000 0.836 398 D CB -0.324 40.462 40.800 -0.024 0.000 0.951 398 D HN 0.748 nan 8.370 nan 0.000 0.449 399 T N -1.021 113.503 114.554 -0.050 0.000 2.746 399 T HA -0.125 4.227 4.350 0.004 0.000 0.267 399 T C 1.802 176.432 174.700 -0.117 0.000 1.039 399 T CA 1.151 63.227 62.100 -0.039 0.000 1.142 399 T CB -0.393 68.471 68.868 -0.006 0.000 0.866 399 T HN 0.221 nan 8.240 nan 0.000 0.444 400 E N 0.785 120.803 120.200 -0.302 0.000 2.150 400 E HA 0.060 4.412 4.350 0.004 0.000 0.193 400 E C 2.052 178.713 176.600 0.101 0.000 0.985 400 E CA 0.655 56.876 56.400 -0.298 0.000 0.814 400 E CB -0.251 29.323 29.700 -0.210 0.000 0.752 400 E HN 0.323 nan 8.360 nan 0.000 0.466 401 L N 0.901 122.121 121.223 -0.004 0.000 2.056 401 L HA -0.120 4.223 4.340 0.004 0.000 0.207 401 L C 1.994 178.844 176.870 -0.033 0.000 1.078 401 L CA 1.389 56.185 54.840 -0.074 0.000 0.749 401 L CB -0.086 41.880 42.059 -0.154 0.000 0.901 401 L HN 0.093 nan 8.230 nan 0.000 0.433 402 I N -1.625 118.955 120.570 0.017 0.000 2.142 402 I HA -0.351 3.821 4.170 0.004 0.000 0.240 402 I C 2.391 178.605 176.117 0.161 0.000 1.078 402 I CA 1.847 63.175 61.300 0.046 0.000 1.343 402 I CB -0.541 37.485 38.000 0.043 0.000 1.046 402 I HN 0.338 nan 8.210 nan 0.000 0.405 403 Y N 1.709 122.098 120.300 0.148 0.000 2.165 403 Y HA -0.243 4.309 4.550 0.004 0.000 0.286 403 Y C 2.357 178.466 175.900 0.349 0.000 1.155 403 Y CA 1.777 60.052 58.100 0.293 0.000 1.164 403 Y CB -0.780 37.866 38.460 0.311 0.000 0.978 403 Y HN 0.103 nan 8.280 nan 0.000 0.513 404 G N -0.220 108.816 108.800 0.392 0.000 2.421 404 G HA2 -0.258 3.705 3.960 0.004 0.000 0.216 404 G HA3 -0.258 3.705 3.960 0.004 0.000 0.216 404 G C 1.802 176.686 174.900 -0.027 0.000 1.171 404 G CA 1.004 46.228 45.100 0.206 0.000 0.775 404 G HN 0.621 nan 8.290 nan 0.000 0.543 405 A N 0.777 123.566 122.820 -0.051 0.000 1.902 405 A HA 0.017 4.340 4.320 0.004 0.000 0.217 405 A C 2.287 179.903 177.584 0.054 0.000 1.181 405 A CA 1.965 53.956 52.037 -0.075 0.000 0.623 405 A CB -0.374 18.590 19.000 -0.060 0.000 0.818 405 A HN 0.370 nan 8.150 nan 0.000 0.443 406 K N -1.308 119.166 120.400 0.124 0.000 2.074 406 K HA -0.214 4.108 4.320 0.004 0.000 0.209 406 K C 1.936 178.576 176.600 0.067 0.000 1.048 406 K CA 1.962 58.386 56.287 0.228 0.000 0.926 406 K CB -0.308 32.355 32.500 0.272 0.000 0.713 406 K HN 0.670 nan 8.250 nan 0.000 0.444 407 H N -0.522 118.463 119.070 -0.143 0.000 2.436 407 H HA 0.077 4.636 4.556 0.004 0.000 0.294 407 H C 1.863 177.054 175.328 -0.229 0.000 1.048 407 H CA 1.103 56.970 56.048 -0.302 0.000 1.353 407 H CB -0.012 29.480 29.762 -0.451 0.000 1.414 407 H HN 0.246 nan 8.280 nan 0.000 0.536 408 A N 0.473 123.191 122.820 -0.171 0.000 1.940 408 A HA -0.214 4.109 4.320 0.004 0.000 0.219 408 A C 2.025 179.569 177.584 -0.068 0.000 1.176 408 A CA 1.546 53.365 52.037 -0.363 0.000 0.631 408 A CB -0.913 17.478 19.000 -1.014 0.000 0.814 408 A HN 0.616 nan 8.150 nan 0.000 0.446 409 W N 0.777 122.025 121.300 -0.087 0.000 2.379 409 W HA -0.084 4.579 4.660 0.004 0.000 0.307 409 W C 2.327 178.800 176.519 -0.078 0.000 1.200 409 W CA 1.412 58.776 57.345 0.033 0.000 1.297 409 W CB -0.764 28.734 29.460 0.062 0.000 1.140 409 W HN 0.348 nan 8.180 nan 0.000 0.507 410 R N 0.292 120.698 120.500 -0.156 0.000 2.117 410 R HA -0.196 4.147 4.340 0.004 0.000 0.243 410 R C 1.481 177.605 176.300 -0.294 0.000 1.143 410 R CA 1.868 57.648 56.100 -0.534 0.000 0.968 410 R CB -0.523 29.055 30.300 -1.202 0.000 0.863 410 R HN 0.102 nan 8.270 nan 0.000 0.444 411 N N 0.079 118.664 118.700 -0.190 0.000 2.398 411 N HA 0.029 4.771 4.740 0.004 0.000 0.188 411 N C -0.549 174.919 175.510 -0.069 0.000 1.122 411 N CA 0.517 53.489 53.050 -0.130 0.000 0.866 411 N CB 0.647 39.066 38.487 -0.113 0.000 0.970 411 N HN 0.153 nan 8.380 nan 0.000 0.462 412 A N 0.921 123.751 122.820 0.017 0.000 2.457 412 A HA 0.219 4.542 4.320 0.004 0.000 0.298 412 A C 1.365 178.954 177.584 0.009 0.000 1.288 412 A CA -0.320 51.742 52.037 0.040 0.000 0.956 412 A CB -0.002 19.087 19.000 0.149 0.000 1.135 412 A HN 0.256 nan 8.150 nan 0.000 0.535 413 S N 2.796 118.458 115.700 -0.064 0.000 2.489 413 S HA -0.086 4.386 4.470 0.004 0.000 0.228 413 S C 1.339 175.913 174.600 -0.043 0.000 0.995 413 S CA 0.631 58.797 58.200 -0.056 0.000 0.934 413 S CB -0.159 62.973 63.200 -0.113 0.000 0.771 413 S HN 0.749 nan 8.310 nan 0.000 0.522 414 R N -0.133 120.309 120.500 -0.097 0.000 2.334 414 R HA 0.278 4.621 4.340 0.004 0.000 0.220 414 R C -0.001 176.333 176.300 0.056 0.000 0.917 414 R CA -0.059 56.006 56.100 -0.059 0.000 1.073 414 R CB -0.237 29.816 30.300 -0.412 0.000 1.056 414 R HN 0.406 nan 8.270 nan 0.000 0.506 415 C N 0.494 119.815 119.300 0.036 0.000 2.255 415 C HA 0.255 4.717 4.460 0.004 0.000 0.326 415 C C 1.801 176.782 174.990 -0.014 0.000 1.258 415 C CA -0.671 58.394 59.018 0.079 0.000 1.676 415 C CB 0.668 28.528 27.740 0.200 0.000 2.314 415 C HN 0.286 nan 8.230 nan 0.000 0.509 416 V N 5.892 125.754 119.914 -0.086 0.000 3.406 416 V HA 0.194 4.316 4.120 0.004 0.000 0.263 416 V C 1.876 178.011 176.094 0.068 0.000 1.172 416 V CA 2.055 64.206 62.300 -0.247 0.000 1.140 416 V CB -0.059 31.617 31.823 -0.245 0.000 0.784 416 V HN 1.081 nan 8.190 nan 0.000 0.467 417 G N -0.672 108.208 108.800 0.132 0.000 3.181 417 G HA2 -0.007 3.955 3.960 0.004 0.000 0.219 417 G HA3 -0.007 3.955 3.960 0.004 0.000 0.219 417 G C 1.330 176.316 174.900 0.142 0.000 1.182 417 G CA -0.273 44.923 45.100 0.159 0.000 0.791 417 G HN 0.433 nan 8.290 nan 0.000 0.537 418 R N -0.282 120.256 120.500 0.063 0.000 2.280 418 R HA 0.155 4.497 4.340 0.004 0.000 0.207 418 R C 2.085 177.904 176.300 -0.802 0.000 1.043 418 R CA 0.040 55.916 56.100 -0.374 0.000 1.006 418 R CB -0.179 30.032 30.300 -0.147 0.000 0.885 418 R HN 0.442 nan 8.270 nan 0.000 0.467 419 I N 1.117 121.296 120.570 -0.651 0.000 2.399 419 I HA -0.302 3.871 4.170 0.004 0.000 0.254 419 I C 1.309 177.213 176.117 -0.354 0.000 1.146 419 I CA 1.432 62.438 61.300 -0.490 0.000 1.412 419 I CB 0.179 38.119 38.000 -0.099 0.000 1.076 419 I HN 0.186 nan 8.210 nan 0.000 0.432 420 Q N 0.348 119.906 119.800 -0.405 0.000 2.360 420 Q HA -0.091 4.251 4.340 0.004 0.000 0.202 420 Q C 1.586 177.047 176.000 -0.899 0.000 0.915 420 Q CA 0.446 56.001 55.803 -0.413 0.000 0.943 420 Q CB -0.238 28.440 28.738 -0.100 0.000 1.064 420 Q HN 0.801 nan 8.270 nan 0.000 0.511 421 W N 1.097 121.623 121.300 -1.290 0.000 2.325 421 W HA -0.212 4.451 4.660 0.004 0.000 0.299 421 W C 1.343 177.491 176.519 -0.618 0.000 1.215 421 W CA 1.523 57.964 57.345 -1.507 0.000 1.244 421 W CB -1.307 27.487 29.460 -1.109 0.000 1.140 421 W HN 0.191 nan 8.180 nan 0.000 0.523 422 S N 0.879 115.678 115.700 -1.501 0.000 2.555 422 S HA -0.064 4.409 4.470 0.004 0.000 0.230 422 S C 1.409 175.699 174.600 -0.518 0.000 0.978 422 S CA 0.987 58.411 58.200 -1.293 0.000 0.934 422 S CB -0.422 61.906 63.200 -1.453 0.000 0.766 422 S HN 0.354 nan 8.310 nan 0.000 0.533 423 K N 0.385 120.602 120.400 -0.305 0.000 2.373 423 K HA 0.378 4.700 4.320 0.004 0.000 0.202 423 K C -0.222 176.424 176.600 0.076 0.000 1.025 423 K CA -0.403 55.835 56.287 -0.082 0.000 1.115 423 K CB 0.224 32.705 32.500 -0.031 0.000 0.858 423 K HN 0.270 nan 8.250 nan 0.000 0.525 424 L N 2.066 123.390 121.223 0.167 0.000 2.578 424 L HA -0.037 4.305 4.340 0.004 0.000 0.279 424 L C -0.117 176.765 176.870 0.020 0.000 1.227 424 L CA 0.585 55.556 54.840 0.218 0.000 0.900 424 L CB 0.369 42.630 42.059 0.336 0.000 1.144 424 L HN 0.066 nan 8.230 nan 0.000 0.496 425 Q N 3.654 123.420 119.800 -0.057 0.000 2.296 425 Q HA 0.445 4.788 4.340 0.004 0.000 0.257 425 Q C -1.382 174.328 176.000 -0.485 0.000 0.942 425 Q CA -0.220 55.392 55.803 -0.318 0.000 0.939 425 Q CB 1.121 29.625 28.738 -0.391 0.000 1.198 425 Q HN 0.518 nan 8.270 nan 0.000 0.429 426 V N 5.960 125.575 119.914 -0.499 0.000 2.370 426 V HA 0.447 4.569 4.120 0.004 0.000 0.283 426 V C -0.708 175.053 176.094 -0.555 0.000 1.023 426 V CA -0.538 61.521 62.300 -0.401 0.000 0.857 426 V CB 0.540 32.239 31.823 -0.207 0.000 0.985 426 V HN 0.641 nan 8.190 nan 0.000 0.443 427 F N 2.638 122.469 119.950 -0.198 0.000 2.411 427 F HA 0.404 4.933 4.527 0.004 0.000 0.352 427 F C 0.392 176.035 175.800 -0.261 0.000 1.123 427 F CA -0.899 56.982 58.000 -0.200 0.000 1.044 427 F CB 1.242 40.139 39.000 -0.171 0.000 1.135 427 F HN 0.417 nan 8.300 nan 0.000 0.461 428 D N 3.062 123.432 120.400 -0.050 0.000 2.347 428 D HA 0.397 5.040 4.640 0.004 0.000 0.235 428 D C -0.028 176.093 176.300 -0.298 0.000 1.149 428 D CA 0.007 53.901 54.000 -0.176 0.000 0.850 428 D CB 1.371 42.110 40.800 -0.101 0.000 1.061 428 D HN 0.629 nan 8.370 nan 0.000 0.487 429 A N 4.611 127.080 122.820 -0.586 0.000 2.713 429 A HA 0.174 4.496 4.320 0.004 0.000 0.296 429 A C 1.487 178.777 177.584 -0.490 0.000 1.255 429 A CA -0.402 51.036 52.037 -0.999 0.000 0.955 429 A CB 0.009 17.901 19.000 -1.847 0.000 1.149 429 A HN 0.554 nan 8.150 nan 0.000 0.538 430 R N 0.450 120.791 120.500 -0.265 0.000 2.307 430 R HA -0.056 4.287 4.340 0.004 0.000 0.199 430 R C 0.582 176.838 176.300 -0.074 0.000 1.000 430 R CA 1.109 57.121 56.100 -0.146 0.000 1.023 430 R CB 0.048 30.307 30.300 -0.068 0.000 0.908 430 R HN 0.649 nan 8.270 nan 0.000 0.473 431 D N -0.801 119.590 120.400 -0.015 0.000 2.340 431 D HA -0.059 4.584 4.640 0.004 0.000 0.220 431 D C 0.318 176.703 176.300 0.141 0.000 1.039 431 D CA -0.242 53.801 54.000 0.073 0.000 0.866 431 D CB -0.422 40.445 40.800 0.111 0.000 0.913 431 D HN -0.008 nan 8.370 nan 0.000 0.523 432 C N 1.268 120.648 119.300 0.134 0.000 2.644 432 C HA 0.453 4.916 4.460 0.004 0.000 0.417 432 C C 1.832 177.015 174.990 0.321 0.000 1.304 432 C CA 0.726 59.920 59.018 0.293 0.000 2.035 432 C CB -0.000 27.975 27.740 0.393 0.000 2.673 432 C HN 0.576 nan 8.230 nan 0.000 0.602 433 T N 0.323 115.106 114.554 0.383 0.000 2.969 433 T HA 0.258 4.611 4.350 0.004 0.000 0.258 433 T C 0.344 175.236 174.700 0.320 0.000 0.962 433 T CA 0.612 62.955 62.100 0.406 0.000 0.903 433 T CB -0.120 68.898 68.868 0.249 0.000 1.177 433 T HN 0.876 nan 8.240 nan 0.000 0.511 434 T N -1.656 113.067 114.554 0.282 0.000 2.901 434 T HA 0.814 5.167 4.350 0.004 0.000 0.293 434 T C 1.402 176.205 174.700 0.172 0.000 1.084 434 T CA -0.233 61.980 62.100 0.188 0.000 1.008 434 T CB 1.527 70.518 68.868 0.205 0.000 1.170 434 T HN 0.085 nan 8.240 nan 0.000 0.509 435 A N 0.143 123.041 122.820 0.130 0.000 1.933 435 A HA -0.035 4.287 4.320 0.004 0.000 0.218 435 A C 1.978 179.545 177.584 -0.028 0.000 1.175 435 A CA 1.808 53.898 52.037 0.089 0.000 0.628 435 A CB -1.458 17.652 19.000 0.183 0.000 0.814 435 A HN 1.007 nan 8.150 nan 0.000 0.444 436 H N -0.688 118.445 119.070 0.105 0.000 2.353 436 H HA -0.012 4.546 4.556 0.004 0.000 0.300 436 H C 2.378 177.703 175.328 -0.006 0.000 1.090 436 H CA 1.546 57.584 56.048 -0.018 0.000 1.327 436 H CB -0.326 29.528 29.762 0.153 0.000 1.383 436 H HN 0.486 nan 8.280 nan 0.000 0.508 437 G N 0.164 109.089 108.800 0.209 0.000 2.446 437 G HA2 -0.285 3.677 3.960 0.004 0.000 0.217 437 G HA3 -0.285 3.677 3.960 0.004 0.000 0.217 437 G C 1.631 176.688 174.900 0.263 0.000 1.168 437 G CA 1.112 46.343 45.100 0.218 0.000 0.771 437 G HN 0.288 nan 8.290 nan 0.000 0.551 438 M N -0.515 119.189 119.600 0.172 0.000 2.080 438 M HA 0.020 4.502 4.480 0.004 0.000 0.260 438 M C 2.317 178.675 176.300 0.096 0.000 1.068 438 M CA 1.388 56.733 55.300 0.076 0.000 1.109 438 M CB -0.454 31.976 32.600 -0.283 0.000 1.342 438 M HN 0.302 nan 8.290 nan 0.000 0.405 439 F N 1.247 121.003 119.950 -0.323 0.000 2.095 439 F HA -0.322 4.207 4.527 0.004 0.000 0.298 439 F C 2.114 177.808 175.800 -0.177 0.000 1.104 439 F CA 2.066 59.808 58.000 -0.431 0.000 1.232 439 F CB -0.244 38.105 39.000 -1.086 0.000 0.987 439 F HN 0.185 nan 8.300 nan 0.000 0.475 440 N N -0.528 118.018 118.700 -0.257 0.000 2.084 440 N HA -0.260 4.483 4.740 0.004 0.000 0.190 440 N C 1.813 177.166 175.510 -0.261 0.000 1.030 440 N CA 1.992 54.842 53.050 -0.334 0.000 0.849 440 N CB -0.731 37.638 38.487 -0.197 0.000 1.012 440 N HN 0.471 nan 8.380 nan 0.000 0.423 441 Y N 0.278 120.544 120.300 -0.056 0.000 2.193 441 Y HA -0.129 4.424 4.550 0.004 0.000 0.285 441 Y C 2.108 177.974 175.900 -0.057 0.000 1.166 441 Y CA 1.204 59.293 58.100 -0.018 0.000 1.181 441 Y CB -0.073 38.496 38.460 0.182 0.000 0.976 441 Y HN 0.161 nan 8.280 nan 0.000 0.520 442 I N -1.767 118.872 120.570 0.115 0.000 2.333 442 I HA -0.303 3.869 4.170 0.004 0.000 0.246 442 I C 2.249 178.305 176.117 -0.101 0.000 1.106 442 I CA 0.590 61.908 61.300 0.029 0.000 1.411 442 I CB -0.403 37.623 38.000 0.044 0.000 1.082 442 I HN 0.298 nan 8.210 nan 0.000 0.420 443 C N 1.023 120.149 119.300 -0.289 0.000 2.413 443 C HA -0.167 4.296 4.460 0.004 0.000 0.276 443 C C 2.598 177.493 174.990 -0.159 0.000 1.236 443 C CA 0.952 59.798 59.018 -0.287 0.000 1.735 443 C CB -1.473 25.966 27.740 -0.502 0.000 2.031 443 C HN 0.559 nan 8.230 nan 0.000 0.474 444 N N -0.064 118.524 118.700 -0.187 0.000 2.149 444 N HA -0.155 4.588 4.740 0.004 0.000 0.188 444 N C 1.424 176.842 175.510 -0.154 0.000 1.019 444 N CA 1.591 54.527 53.050 -0.191 0.000 0.857 444 N CB -0.879 37.431 38.487 -0.295 0.000 0.997 444 N HN 0.782 nan 8.380 nan 0.000 0.426 445 H N 0.264 119.190 119.070 -0.240 0.000 2.321 445 H HA 0.006 4.564 4.556 0.004 0.000 0.300 445 H C 1.843 177.192 175.328 0.035 0.000 1.087 445 H CA 1.461 57.432 56.048 -0.128 0.000 1.319 445 H CB 0.087 29.816 29.762 -0.055 0.000 1.379 445 H HN -0.095 nan 8.280 nan 0.000 0.501 446 V N 0.965 121.024 119.914 0.242 0.000 2.332 446 V HA -0.255 3.867 4.120 0.004 0.000 0.248 446 V C 2.491 178.663 176.094 0.130 0.000 1.055 446 V CA 2.278 64.681 62.300 0.173 0.000 1.038 446 V CB -0.514 31.337 31.823 0.045 0.000 0.651 446 V HN 0.423 nan 8.190 nan 0.000 0.450 447 K N -0.953 119.493 120.400 0.075 0.000 2.057 447 K HA -0.220 4.103 4.320 0.004 0.000 0.206 447 K C 2.264 178.915 176.600 0.084 0.000 1.050 447 K CA 1.740 58.059 56.287 0.053 0.000 0.935 447 K CB -0.356 32.154 32.500 0.015 0.000 0.715 447 K HN 0.519 nan 8.250 nan 0.000 0.439 448 Y N 0.722 121.025 120.300 0.005 0.000 2.145 448 Y HA -0.225 4.328 4.550 0.004 0.000 0.286 448 Y C 1.966 177.918 175.900 0.087 0.000 1.145 448 Y CA 1.903 60.033 58.100 0.050 0.000 1.148 448 Y CB -0.392 38.120 38.460 0.087 0.000 0.981 448 Y HN 0.155 nan 8.280 nan 0.000 0.507 449 A N -0.674 122.280 122.820 0.224 0.000 1.898 449 A HA -0.135 4.187 4.320 0.004 0.000 0.216 449 A C 2.195 179.832 177.584 0.088 0.000 1.181 449 A CA 2.068 54.207 52.037 0.171 0.000 0.620 449 A CB -1.316 17.849 19.000 0.275 0.000 0.819 449 A HN 0.520 nan 8.150 nan 0.000 0.442 450 T N -0.019 114.589 114.554 0.090 0.000 2.652 450 T HA -0.177 4.175 4.350 0.004 0.000 0.267 450 T C 1.153 175.852 174.700 -0.002 0.000 1.039 450 T CA 1.582 63.719 62.100 0.063 0.000 1.153 450 T CB -0.476 68.430 68.868 0.063 0.000 0.863 450 T HN 0.686 nan 8.240 nan 0.000 0.428 451 N N 1.060 119.728 118.700 -0.052 0.000 2.727 451 N HA -0.232 4.511 4.740 0.004 0.000 0.249 451 N C -0.431 175.045 175.510 -0.057 0.000 1.048 451 N CA 0.802 53.794 53.050 -0.095 0.000 0.714 451 N CB -1.609 36.776 38.487 -0.171 0.000 0.959 451 N HN 0.609 nan 8.380 nan 0.000 0.544 452 K N -2.409 117.971 120.400 -0.032 0.000 3.035 452 K HA -0.225 4.098 4.320 0.004 0.000 0.262 452 K C 1.055 177.635 176.600 -0.034 0.000 1.024 452 K CA 0.957 57.227 56.287 -0.028 0.000 0.748 452 K CB -1.863 30.618 32.500 -0.031 0.000 1.247 452 K HN 0.980 nan 8.250 nan 0.000 0.482 453 G N 0.544 109.329 108.800 -0.024 0.000 2.232 453 G HA2 -0.332 3.630 3.960 0.004 0.000 0.226 453 G HA3 -0.332 3.630 3.960 0.004 0.000 0.226 453 G C -0.129 174.746 174.900 -0.042 0.000 0.996 453 G CA 0.158 45.241 45.100 -0.028 0.000 0.626 453 G HN 0.521 nan 8.290 nan 0.000 0.509 454 N N 1.053 119.716 118.700 -0.060 0.000 2.918 454 N HA 0.448 5.191 4.740 0.004 0.000 0.247 454 N C 0.149 175.609 175.510 -0.085 0.000 1.117 454 N CA -0.690 52.302 53.050 -0.096 0.000 1.005 454 N CB -0.039 38.391 38.487 -0.095 0.000 1.297 454 N HN 0.132 nan 8.380 nan 0.000 0.513 455 L N 2.462 123.650 121.223 -0.058 0.000 2.485 455 L HA 0.164 4.507 4.340 0.004 0.000 0.275 455 L C 0.649 177.625 176.870 0.178 0.000 1.207 455 L CA 0.790 55.687 54.840 0.095 0.000 0.855 455 L CB 0.461 42.684 42.059 0.275 0.000 1.114 455 L HN 0.402 nan 8.230 nan 0.000 0.485 456 R N 0.784 121.415 120.500 0.219 0.000 2.621 456 R HA 0.485 4.827 4.340 0.004 0.000 0.292 456 R C -0.563 175.929 176.300 0.319 0.000 0.969 456 R CA -0.710 55.552 56.100 0.271 0.000 0.887 456 R CB 1.843 32.156 30.300 0.023 0.000 1.180 456 R HN 0.738 nan 8.270 nan 0.000 0.450 457 S N 1.271 117.159 115.700 0.313 0.000 2.564 457 S HA 0.662 5.135 4.470 0.004 0.000 0.278 457 S C -0.092 174.577 174.600 0.116 0.000 1.333 457 S CA -0.481 57.788 58.200 0.115 0.000 1.048 457 S CB 1.504 64.709 63.200 0.008 0.000 0.900 457 S HN 0.724 nan 8.310 nan 0.000 0.505 458 A N 2.407 125.242 122.820 0.024 0.000 2.612 458 A HA 0.798 5.121 4.320 0.004 0.000 0.293 458 A C -1.196 176.402 177.584 0.023 0.000 1.075 458 A CA -0.851 51.152 52.037 -0.057 0.000 0.680 458 A CB 1.211 20.119 19.000 -0.154 0.000 1.279 458 A HN 1.248 nan 8.150 nan 0.000 0.411 459 I N 0.367 120.960 120.570 0.038 0.000 2.686 459 I HA 0.667 4.839 4.170 0.004 0.000 0.295 459 I C -1.062 175.176 176.117 0.201 0.000 1.114 459 I CA -0.091 61.339 61.300 0.217 0.000 1.038 459 I CB 2.424 40.505 38.000 0.135 0.000 1.238 459 I HN 0.597 nan 8.210 nan 0.000 0.420 460 T N 7.866 122.571 114.554 0.252 0.000 2.792 460 T HA 0.582 4.935 4.350 0.004 0.000 0.280 460 T C -0.423 174.089 174.700 -0.313 0.000 0.990 460 T CA -0.216 61.877 62.100 -0.011 0.000 0.960 460 T CB 0.923 69.790 68.868 -0.002 0.000 0.939 460 T HN 0.310 nan 8.240 nan 0.000 0.439 461 I N 4.036 124.321 120.570 -0.475 0.000 2.390 461 I HA 0.400 4.572 4.170 0.004 0.000 0.283 461 I C -0.518 175.267 176.117 -0.553 0.000 1.016 461 I CA -0.698 60.342 61.300 -0.432 0.000 1.151 461 I CB 0.681 38.424 38.000 -0.429 0.000 1.293 461 I HN 0.457 nan 8.210 nan 0.000 0.458 462 F N 6.562 126.434 119.950 -0.130 0.000 2.375 462 F HA 0.413 4.943 4.527 0.004 0.000 0.313 462 F C -1.836 173.834 175.800 -0.218 0.000 1.176 462 F CA -2.308 55.539 58.000 -0.255 0.000 1.142 462 F CB -0.194 38.696 39.000 -0.184 0.000 1.275 462 F HN 0.225 nan 8.300 nan 0.000 0.544 463 P HA -0.016 nan 4.420 nan 0.000 0.265 463 P C -0.917 176.339 177.300 -0.073 0.000 1.187 463 P CA -0.159 62.786 63.100 -0.258 0.000 0.766 463 P CB 0.223 31.591 31.700 -0.554 0.000 0.820 464 Q N 2.861 122.584 119.800 -0.129 0.000 2.492 464 Q HA 0.129 4.471 4.340 0.004 0.000 0.238 464 Q C 0.153 176.046 176.000 -0.179 0.000 1.045 464 Q CA -0.562 54.977 55.803 -0.440 0.000 0.934 464 Q CB 0.643 28.833 28.738 -0.915 0.000 1.276 464 Q HN 0.310 nan 8.270 nan 0.000 0.521 465 R N 0.234 120.623 120.500 -0.186 0.000 2.623 465 R HA -0.006 4.337 4.340 0.004 0.000 0.271 465 R C 0.293 176.552 176.300 -0.068 0.000 1.043 465 R CA 1.128 57.192 56.100 -0.060 0.000 1.083 465 R CB 0.509 30.770 30.300 -0.066 0.000 0.974 465 R HN 0.976 nan 8.270 nan 0.000 0.436 466 T N -0.909 113.648 114.554 0.004 0.000 3.479 466 T HA 0.020 4.372 4.350 0.004 0.000 0.197 466 T C 0.852 175.560 174.700 0.013 0.000 0.912 466 T CA 0.216 62.312 62.100 -0.007 0.000 1.281 466 T CB -0.269 68.593 68.868 -0.011 0.000 1.588 466 T HN 0.701 nan 8.240 nan 0.000 0.389 467 D N 0.844 121.278 120.400 0.055 0.000 2.349 467 D HA 0.308 4.950 4.640 0.004 0.000 0.214 467 D C 1.623 177.964 176.300 0.067 0.000 1.063 467 D CA 0.618 54.656 54.000 0.063 0.000 0.847 467 D CB -0.385 40.466 40.800 0.086 0.000 0.933 467 D HN 0.959 nan 8.370 nan 0.000 0.513 468 G N 0.855 109.697 108.800 0.070 0.000 2.179 468 G HA2 -0.363 3.599 3.960 0.004 0.000 0.260 468 G HA3 -0.363 3.599 3.960 0.004 0.000 0.260 468 G C 1.016 175.941 174.900 0.041 0.000 0.977 468 G CA 0.488 45.615 45.100 0.045 0.000 0.641 468 G HN 0.457 nan 8.290 nan 0.000 0.533 469 K N -0.665 119.785 120.400 0.084 0.000 2.358 469 K HA 0.234 4.557 4.320 0.004 0.000 0.197 469 K C 0.687 177.164 176.600 -0.204 0.000 1.025 469 K CA 0.319 56.587 56.287 -0.032 0.000 1.104 469 K CB 0.361 32.847 32.500 -0.024 0.000 0.855 469 K HN 0.523 nan 8.250 nan 0.000 0.531 470 H N 0.194 119.272 119.070 0.014 0.000 2.575 470 H HA 0.159 4.718 4.556 0.004 0.000 0.256 470 H C -1.056 174.291 175.328 0.032 0.000 1.162 470 H CA -0.723 55.333 56.048 0.012 0.000 0.969 470 H CB 0.313 30.101 29.762 0.043 0.000 1.796 470 H HN -0.010 nan 8.280 nan 0.000 0.607 471 D N 0.517 120.978 120.400 0.101 0.000 2.455 471 D HA -0.016 4.626 4.640 0.004 0.000 0.241 471 D C -0.077 176.271 176.300 0.080 0.000 1.138 471 D CA 0.445 54.529 54.000 0.139 0.000 0.877 471 D CB 0.420 41.273 40.800 0.089 0.000 1.187 471 D HN 0.111 nan 8.370 nan 0.000 0.451 472 F N 2.586 122.577 119.950 0.069 0.000 2.427 472 F HA 0.331 4.860 4.527 0.004 0.000 0.352 472 F C 1.054 176.890 175.800 0.059 0.000 1.100 472 F CA -0.108 57.918 58.000 0.043 0.000 1.191 472 F CB 0.643 39.670 39.000 0.046 0.000 1.128 472 F HN -0.131 nan 8.300 nan 0.000 0.533 473 R N 2.069 122.674 120.500 0.175 0.000 2.651 473 R HA 0.511 4.854 4.340 0.004 0.000 0.278 473 R C -1.618 174.818 176.300 0.225 0.000 1.010 473 R CA -0.984 55.230 56.100 0.191 0.000 0.896 473 R CB 1.935 32.331 30.300 0.160 0.000 1.211 473 R HN 0.339 nan 8.270 nan 0.000 0.456 474 V N 2.964 122.991 119.914 0.188 0.000 2.364 474 V HA 0.140 4.262 4.120 0.004 0.000 0.272 474 V C 0.397 176.661 176.094 0.284 0.000 1.036 474 V CA -0.387 62.031 62.300 0.196 0.000 0.880 474 V CB 1.075 32.956 31.823 0.096 0.000 0.991 474 V HN 0.735 nan 8.190 nan 0.000 0.460 475 W N 2.250 123.603 121.300 0.087 0.000 2.518 475 W HA 0.060 4.723 4.660 0.004 0.000 0.273 475 W C 1.033 177.611 176.519 0.099 0.000 1.247 475 W CA -0.436 57.048 57.345 0.232 0.000 1.288 475 W CB -0.631 29.090 29.460 0.435 0.000 1.107 475 W HN 0.520 nan 8.180 nan 0.000 0.586 476 N N 0.069 118.778 118.700 0.015 0.000 2.441 476 N HA -0.005 4.738 4.740 0.004 0.000 0.251 476 N C 1.368 176.677 175.510 -0.336 0.000 1.242 476 N CA 0.918 53.601 53.050 -0.612 0.000 0.898 476 N CB 0.709 38.944 38.487 -0.420 0.000 1.100 476 N HN -0.090 nan 8.380 nan 0.000 0.443 477 S N 0.835 116.306 115.700 -0.382 0.000 2.414 477 S HA -0.032 4.440 4.470 0.004 0.000 0.227 477 S C 0.300 174.787 174.600 -0.189 0.000 1.022 477 S CA 0.611 58.699 58.200 -0.187 0.000 0.958 477 S CB 0.024 63.168 63.200 -0.093 0.000 0.797 477 S HN 0.655 nan 8.310 nan 0.000 0.493 478 Q N -0.566 119.097 119.800 -0.228 0.000 2.451 478 Q HA 0.536 4.878 4.340 0.004 0.000 0.281 478 Q C 0.326 176.170 176.000 -0.261 0.000 1.099 478 Q CA -0.610 55.058 55.803 -0.225 0.000 0.806 478 Q CB 1.856 30.503 28.738 -0.152 0.000 1.419 478 Q HN 0.088 nan 8.270 nan 0.000 0.427 479 L N 0.350 121.422 121.223 -0.251 0.000 2.131 479 L HA -0.001 4.342 4.340 0.004 0.000 0.210 479 L C 0.478 177.192 176.870 -0.261 0.000 1.092 479 L CA 1.314 56.022 54.840 -0.220 0.000 0.759 479 L CB -0.071 41.862 42.059 -0.210 0.000 0.903 479 L HN 0.480 nan 8.230 nan 0.000 0.435 480 I N -0.530 119.804 120.570 -0.395 0.000 2.478 480 I HA 0.399 4.571 4.170 0.004 0.000 0.287 480 I C -0.282 175.241 176.117 -0.990 0.000 1.042 480 I CA -0.386 60.537 61.300 -0.628 0.000 1.067 480 I CB 1.955 39.541 38.000 -0.690 0.000 1.233 480 I HN 0.019 nan 8.210 nan 0.000 0.431 481 R N 4.230 124.254 120.500 -0.794 0.000 2.690 481 R HA 0.451 4.793 4.340 0.004 0.000 0.269 481 R C -1.822 174.230 176.300 -0.414 0.000 1.037 481 R CA -0.898 54.822 56.100 -0.632 0.000 0.877 481 R CB 2.429 32.565 30.300 -0.274 0.000 1.255 481 R HN 0.436 nan 8.270 nan 0.000 0.467 482 Y N 0.514 120.815 120.300 0.003 0.000 2.320 482 Y HA 0.462 5.014 4.550 0.004 0.000 0.324 482 Y C 0.938 176.892 175.900 0.089 0.000 1.190 482 Y CA -0.650 57.514 58.100 0.107 0.000 1.215 482 Y CB 1.439 40.051 38.460 0.254 0.000 1.221 482 Y HN 0.619 nan 8.280 nan 0.000 0.486 483 A N 1.590 124.569 122.820 0.266 0.000 2.406 483 A HA 0.566 4.889 4.320 0.004 0.000 0.243 483 A C 0.426 177.929 177.584 -0.136 0.000 1.082 483 A CA 0.332 52.374 52.037 0.008 0.000 0.786 483 A CB -0.228 18.773 19.000 0.001 0.000 1.029 483 A HN 0.889 nan 8.150 nan 0.000 0.495 484 G N -0.593 107.996 108.800 -0.352 0.000 2.617 484 G HA2 0.579 4.542 3.960 0.004 0.000 0.306 484 G HA3 0.579 4.542 3.960 0.004 0.000 0.306 484 G C -1.514 173.127 174.900 -0.432 0.000 1.360 484 G CA -0.305 44.631 45.100 -0.272 0.000 0.983 484 G HN 0.537 nan 8.290 nan 0.000 0.496 485 Y N 1.014 121.331 120.300 0.028 0.000 2.326 485 Y HA 0.474 5.027 4.550 0.004 0.000 0.329 485 Y C 0.412 176.310 175.900 -0.003 0.000 0.973 485 Y CA -1.099 57.013 58.100 0.019 0.000 1.162 485 Y CB 2.413 40.881 38.460 0.014 0.000 1.147 485 Y HN 0.419 nan 8.280 nan 0.000 0.456 486 K N 3.115 123.583 120.400 0.113 0.000 2.350 486 K HA 0.191 4.514 4.320 0.004 0.000 0.279 486 K C -0.325 176.316 176.600 0.068 0.000 1.027 486 K CA -0.119 56.207 56.287 0.064 0.000 0.969 486 K CB 0.515 33.035 32.500 0.034 0.000 0.954 486 K HN 0.535 nan 8.250 nan 0.000 0.474 487 Q N 4.054 123.880 119.800 0.043 0.000 2.205 487 Q HA 0.237 4.580 4.340 0.004 0.000 0.249 487 Q C -1.700 174.307 176.000 0.012 0.000 0.948 487 Q CA -1.991 53.827 55.803 0.025 0.000 0.895 487 Q CB 0.673 29.419 28.738 0.014 0.000 1.249 487 Q HN 0.440 nan 8.270 nan 0.000 0.458 488 P HA -0.184 nan 4.420 nan 0.000 0.217 488 P C 0.478 177.778 177.300 -0.001 0.000 1.148 488 P CA 1.513 64.612 63.100 -0.001 0.000 0.828 488 P CB 0.149 31.845 31.700 -0.008 0.000 0.783 489 D N -2.082 118.318 120.400 -0.001 0.000 2.363 489 D HA 0.059 4.701 4.640 0.004 0.000 0.226 489 D C 1.449 177.750 176.300 0.002 0.000 1.020 489 D CA 0.861 54.861 54.000 -0.001 0.000 0.892 489 D CB -0.873 39.924 40.800 -0.004 0.000 0.900 489 D HN 0.249 nan 8.370 nan 0.000 0.531 490 G N -0.199 108.604 108.800 0.006 0.000 2.194 490 G HA2 -0.280 3.682 3.960 0.004 0.000 0.236 490 G HA3 -0.280 3.682 3.960 0.004 0.000 0.236 490 G C 0.455 175.360 174.900 0.009 0.000 0.987 490 G CA 0.367 45.471 45.100 0.008 0.000 0.635 490 G HN 0.867 nan 8.290 nan 0.000 0.520 491 S N -0.168 115.537 115.700 0.008 0.000 2.614 491 S HA 0.690 5.163 4.470 0.004 0.000 0.265 491 S C 0.066 174.674 174.600 0.014 0.000 1.303 491 S CA 0.698 58.903 58.200 0.008 0.000 1.000 491 S CB 1.858 65.062 63.200 0.006 0.000 0.935 491 S HN 0.632 nan 8.310 nan 0.000 0.551 492 T N 2.098 116.657 114.554 0.008 0.000 2.829 492 T HA 0.517 4.869 4.350 0.004 0.000 0.280 492 T C -0.781 173.927 174.700 0.013 0.000 0.999 492 T CA -0.547 61.560 62.100 0.012 0.000 0.983 492 T CB 1.115 69.973 68.868 -0.017 0.000 0.968 492 T HN 0.618 nan 8.240 nan 0.000 0.446 493 L N 3.432 124.697 121.223 0.069 0.000 2.295 493 L HA 0.741 5.084 4.340 0.004 0.000 0.285 493 L C 0.651 177.581 176.870 0.099 0.000 1.035 493 L CA 1.055 55.947 54.840 0.086 0.000 0.806 493 L CB -0.000 42.132 42.059 0.122 0.000 1.214 493 L HN 0.983 nan 8.230 nan 0.000 0.426 494 G N 3.946 112.732 108.800 -0.024 0.000 2.542 494 G HA2 -0.231 3.731 3.960 0.004 0.000 0.235 494 G HA3 -0.231 3.731 3.960 0.004 0.000 0.235 494 G C -0.764 173.880 174.900 -0.427 0.000 1.286 494 G CA -0.012 45.033 45.100 -0.092 0.000 0.904 494 G HN 0.886 nan 8.290 nan 0.000 0.577 495 D N 1.350 121.598 120.400 -0.254 0.000 2.316 495 D HA 0.524 5.166 4.640 0.004 0.000 0.245 495 D C -1.037 175.179 176.300 -0.140 0.000 1.171 495 D CA -1.928 51.884 54.000 -0.314 0.000 0.856 495 D CB 1.372 42.304 40.800 0.221 0.000 1.090 495 D HN 0.007 nan 8.370 nan 0.000 0.476 496 P HA 0.026 nan 4.420 nan 0.000 0.229 496 P C 0.849 178.151 177.300 0.004 0.000 1.160 496 P CA 0.519 63.583 63.100 -0.059 0.000 0.777 496 P CB 0.290 31.958 31.700 -0.054 0.000 0.814 497 A N 0.128 122.974 122.820 0.043 0.000 2.019 497 A HA -0.152 4.170 4.320 0.004 0.000 0.219 497 A C 1.722 179.357 177.584 0.085 0.000 1.164 497 A CA 1.490 53.576 52.037 0.082 0.000 0.644 497 A CB -0.906 18.171 19.000 0.130 0.000 0.805 497 A HN 0.156 nan 8.150 nan 0.000 0.449 498 N N -0.450 118.294 118.700 0.074 0.000 2.214 498 N HA 0.130 4.872 4.740 0.004 0.000 0.214 498 N C 1.210 176.744 175.510 0.039 0.000 1.132 498 N CA 0.271 53.373 53.050 0.087 0.000 0.856 498 N CB 0.499 39.046 38.487 0.101 0.000 1.020 498 N HN 0.204 nan 8.380 nan 0.000 0.509 499 V N 1.331 121.243 119.914 -0.003 0.000 2.231 499 V HA -0.313 3.810 4.120 0.004 0.000 0.248 499 V C 2.631 178.692 176.094 -0.056 0.000 1.054 499 V CA 1.918 64.192 62.300 -0.044 0.000 1.015 499 V CB -0.451 31.358 31.823 -0.024 0.000 0.638 499 V HN 0.377 nan 8.190 nan 0.000 0.444 500 Q N -1.083 118.691 119.800 -0.044 0.000 2.045 500 Q HA -0.278 4.064 4.340 0.004 0.000 0.206 500 Q C 2.194 178.043 176.000 -0.252 0.000 0.991 500 Q CA 2.604 58.326 55.803 -0.135 0.000 0.851 500 Q CB -0.279 28.393 28.738 -0.109 0.000 0.911 500 Q HN 0.658 nan 8.270 nan 0.000 0.418 501 F N 0.824 120.582 119.950 -0.321 0.000 2.171 501 F HA -0.191 4.338 4.527 0.004 0.000 0.300 501 F C 2.145 177.818 175.800 -0.212 0.000 1.090 501 F CA 1.848 59.643 58.000 -0.341 0.000 1.293 501 F CB -0.425 38.477 39.000 -0.163 0.000 1.013 501 F HN 0.030 nan 8.300 nan 0.000 0.486 502 T N 0.197 114.661 114.554 -0.150 0.000 2.684 502 T HA -0.249 4.104 4.350 0.004 0.000 0.267 502 T C 1.701 176.294 174.700 -0.179 0.000 1.036 502 T CA 1.980 63.967 62.100 -0.188 0.000 1.148 502 T CB -0.393 68.379 68.868 -0.160 0.000 0.863 502 T HN 0.411 nan 8.240 nan 0.000 0.436 503 E N 0.313 120.411 120.200 -0.171 0.000 2.110 503 E HA -0.061 4.291 4.350 0.004 0.000 0.193 503 E C 2.145 178.636 176.600 -0.182 0.000 0.988 503 E CA 0.830 57.155 56.400 -0.127 0.000 0.804 503 E CB -0.257 29.373 29.700 -0.117 0.000 0.745 503 E HN 0.500 nan 8.360 nan 0.000 0.458 504 I N 0.426 120.806 120.570 -0.317 0.000 2.202 504 I HA -0.313 3.859 4.170 0.004 0.000 0.242 504 I C 2.397 178.336 176.117 -0.296 0.000 1.091 504 I CA 0.607 61.724 61.300 -0.305 0.000 1.368 504 I CB -0.306 37.474 38.000 -0.367 0.000 1.058 504 I HN 0.253 nan 8.210 nan 0.000 0.410 505 C N 0.911 119.937 119.300 -0.457 0.000 2.401 505 C HA -0.200 4.263 4.460 0.004 0.000 0.276 505 C C 2.743 177.720 174.990 -0.022 0.000 1.233 505 C CA 0.894 59.713 59.018 -0.331 0.000 1.753 505 C CB -0.954 26.487 27.740 -0.498 0.000 2.029 505 C HN 0.438 nan 8.230 nan 0.000 0.478 506 I N -0.186 120.414 120.570 0.051 0.000 2.252 506 I HA -0.234 3.938 4.170 0.004 0.000 0.245 506 I C 2.802 178.916 176.117 -0.005 0.000 1.102 506 I CA 1.408 62.764 61.300 0.094 0.000 1.385 506 I CB -0.671 37.387 38.000 0.098 0.000 1.064 506 I HN 0.435 nan 8.210 nan 0.000 0.414 507 Q N 0.522 120.286 119.800 -0.060 0.000 2.135 507 Q HA -0.248 4.094 4.340 0.004 0.000 0.204 507 Q C 2.013 177.951 176.000 -0.104 0.000 0.981 507 Q CA 1.347 57.094 55.803 -0.092 0.000 0.856 507 Q CB 0.086 28.749 28.738 -0.124 0.000 0.902 507 Q HN 0.468 nan 8.270 nan 0.000 0.425 508 Q N -1.439 118.296 119.800 -0.108 0.000 2.488 508 Q HA 0.002 4.344 4.340 0.004 0.000 0.211 508 Q C 1.125 177.077 176.000 -0.079 0.000 0.967 508 Q CA 1.082 56.817 55.803 -0.113 0.000 0.926 508 Q CB 0.642 29.290 28.738 -0.151 0.000 0.992 508 Q HN 0.612 nan 8.270 nan 0.000 0.506 509 G N -0.403 108.376 108.800 -0.034 0.000 2.184 509 G HA2 -0.212 3.750 3.960 0.004 0.000 0.206 509 G HA3 -0.212 3.750 3.960 0.004 0.000 0.206 509 G C -0.445 174.488 174.900 0.055 0.000 0.995 509 G CA -0.225 44.867 45.100 -0.014 0.000 0.651 509 G HN 0.292 nan 8.290 nan 0.000 0.511 510 W N 3.659 124.890 121.300 -0.114 0.000 2.385 510 W HA 0.510 5.173 4.660 0.004 0.000 0.336 510 W C 0.249 176.740 176.519 -0.047 0.000 1.351 510 W CA -0.358 56.938 57.345 -0.082 0.000 1.295 510 W CB 0.627 30.039 29.460 -0.080 0.000 1.239 510 W HN -0.046 nan 8.180 nan 0.000 0.565 511 K N 6.673 126.859 120.400 -0.357 0.000 2.250 511 K HA 0.367 4.689 4.320 0.004 0.000 0.285 511 K C -0.038 175.975 176.600 -0.977 0.000 1.097 511 K CA -0.197 55.805 56.287 -0.475 0.000 0.913 511 K CB 0.264 32.593 32.500 -0.285 0.000 1.179 511 K HN 0.485 nan 8.250 nan 0.000 0.462 512 A N 5.059 127.338 122.820 -0.902 0.000 2.409 512 A HA 0.305 4.628 4.320 0.004 0.000 0.267 512 A C -1.297 175.941 177.584 -0.576 0.000 1.127 512 A CA -1.032 50.373 52.037 -1.054 0.000 0.795 512 A CB 0.211 18.967 19.000 -0.407 0.000 1.061 512 A HN 0.372 nan 8.150 nan 0.000 0.502 513 P HA -0.075 nan 4.420 nan 0.000 0.223 513 P C -0.100 177.051 177.300 -0.248 0.000 1.151 513 P CA 0.374 63.335 63.100 -0.230 0.000 0.787 513 P CB 0.009 31.666 31.700 -0.071 0.000 0.788 514 R N -1.297 118.973 120.500 -0.382 0.000 3.267 514 R HA -0.096 4.247 4.340 0.004 0.000 0.254 514 R C 0.639 176.740 176.300 -0.331 0.000 0.993 514 R CA 0.257 55.896 56.100 -0.768 0.000 0.670 514 R CB -2.540 27.309 30.300 -0.753 0.000 1.125 514 R HN 0.354 nan 8.270 nan 0.000 0.434 515 G N -0.525 108.248 108.800 -0.045 0.000 3.016 515 G HA2 0.420 4.383 3.960 0.004 0.000 0.270 515 G HA3 0.420 4.383 3.960 0.004 0.000 0.270 515 G C 0.218 175.189 174.900 0.120 0.000 1.352 515 G CA -0.661 44.462 45.100 0.040 0.000 1.060 515 G HN 0.213 nan 8.290 nan 0.000 0.538 516 R N -1.615 118.904 120.500 0.032 0.000 2.236 516 R HA 0.174 4.517 4.340 0.004 0.000 0.208 516 R C -0.046 175.953 176.300 -0.501 0.000 1.036 516 R CA 0.846 56.838 56.100 -0.180 0.000 1.001 516 R CB -0.119 30.026 30.300 -0.259 0.000 0.896 516 R HN 0.349 nan 8.270 nan 0.000 0.464 517 F N 0.610 120.562 119.950 0.003 0.000 2.541 517 F HA 0.253 4.782 4.527 0.004 0.000 0.368 517 F C -1.081 174.713 175.800 -0.011 0.000 1.530 517 F CA -1.103 56.662 58.000 -0.393 0.000 1.102 517 F CB 0.880 39.488 39.000 -0.654 0.000 1.382 517 F HN -0.205 nan 8.300 nan 0.000 0.541 518 D N 1.707 122.343 120.400 0.393 0.000 2.295 518 D HA 0.198 4.840 4.640 0.004 0.000 0.248 518 D C 0.196 176.838 176.300 0.570 0.000 1.154 518 D CA 0.059 54.354 54.000 0.492 0.000 0.857 518 D CB 2.298 43.444 40.800 0.576 0.000 1.117 518 D HN -0.063 nan 8.370 nan 0.000 0.468 519 V N 3.826 124.024 119.914 0.474 0.000 2.485 519 V HA -0.024 4.099 4.120 0.004 0.000 0.287 519 V C 1.044 177.221 176.094 0.139 0.000 1.022 519 V CA -0.234 62.214 62.300 0.248 0.000 1.067 519 V CB 0.084 31.993 31.823 0.143 0.000 0.967 519 V HN 0.352 nan 8.190 nan 0.000 0.479 520 L N 8.433 129.625 121.223 -0.051 0.000 2.467 520 L HA 0.261 4.603 4.340 0.004 0.000 0.270 520 L C -1.694 174.987 176.870 -0.316 0.000 1.205 520 L CA -1.250 53.399 54.840 -0.318 0.000 0.828 520 L CB 0.458 42.424 42.059 -0.154 0.000 1.101 520 L HN 0.480 nan 8.230 nan 0.000 0.479 521 P HA 0.155 nan 4.420 nan 0.000 0.277 521 P C -0.820 176.409 177.300 -0.118 0.000 1.240 521 P CA -0.450 62.442 63.100 -0.346 0.000 0.798 521 P CB 0.814 32.141 31.700 -0.623 0.000 0.979 522 L N 2.153 123.389 121.223 0.020 0.000 2.416 522 L HA 0.169 4.512 4.340 0.004 0.000 0.272 522 L C 0.595 177.541 176.870 0.126 0.000 1.161 522 L CA -0.461 54.452 54.840 0.121 0.000 0.845 522 L CB 0.143 42.329 42.059 0.212 0.000 1.119 522 L HN 0.274 nan 8.230 nan 0.000 0.464 523 L N 5.570 126.907 121.223 0.191 0.000 2.316 523 L HA 0.524 4.867 4.340 0.004 0.000 0.280 523 L C -0.880 175.997 176.870 0.011 0.000 1.006 523 L CA 0.005 54.882 54.840 0.061 0.000 0.836 523 L CB 1.059 43.186 42.059 0.114 0.000 1.221 523 L HN 0.363 nan 8.230 nan 0.000 0.418 524 L N 4.698 125.887 121.223 -0.057 0.000 2.356 524 L HA 0.561 4.904 4.340 0.004 0.000 0.277 524 L C -0.496 176.284 176.870 -0.150 0.000 0.996 524 L CA -0.546 54.283 54.840 -0.018 0.000 0.822 524 L CB 1.979 44.096 42.059 0.097 0.000 1.256 524 L HN 0.584 nan 8.230 nan 0.000 0.413 525 Q N 2.915 122.635 119.800 -0.133 0.000 2.333 525 Q HA 0.746 5.089 4.340 0.004 0.000 0.265 525 Q C -1.289 174.560 176.000 -0.251 0.000 0.989 525 Q CA -0.556 55.137 55.803 -0.183 0.000 0.842 525 Q CB 2.073 30.803 28.738 -0.013 0.000 1.262 525 Q HN 0.768 nan 8.270 nan 0.000 0.451 526 A N 4.190 126.783 122.820 -0.378 0.000 2.342 526 A HA 0.372 4.695 4.320 0.004 0.000 0.323 526 A C 0.132 177.188 177.584 -0.880 0.000 1.125 526 A CA -0.393 51.135 52.037 -0.849 0.000 0.785 526 A CB 0.804 19.551 19.000 -0.421 0.000 1.221 526 A HN 1.121 nan 8.150 nan 0.000 0.463 527 N N 0.918 118.694 118.700 -1.540 0.000 2.708 527 N HA -0.257 4.486 4.740 0.004 0.000 0.249 527 N C 1.016 176.399 175.510 -0.212 0.000 1.097 527 N CA 1.433 54.160 53.050 -0.538 0.000 0.710 527 N CB -0.703 37.675 38.487 -0.181 0.000 1.032 527 N HN 2.275 nan 8.380 nan 0.000 0.551 528 G N -1.179 107.479 108.800 -0.236 0.000 2.184 528 G HA2 -0.329 3.634 3.960 0.004 0.000 0.264 528 G HA3 -0.329 3.634 3.960 0.004 0.000 0.264 528 G C 0.163 175.016 174.900 -0.078 0.000 0.975 528 G CA 0.543 45.558 45.100 -0.142 0.000 0.642 528 G HN 0.600 nan 8.290 nan 0.000 0.536 529 N N 1.306 119.934 118.700 -0.121 0.000 2.399 529 N HA 0.272 5.014 4.740 0.004 0.000 0.250 529 N C -0.004 175.447 175.510 -0.098 0.000 1.272 529 N CA -0.216 52.792 53.050 -0.071 0.000 0.928 529 N CB 0.291 38.728 38.487 -0.084 0.000 1.158 529 N HN 0.183 nan 8.380 nan 0.000 0.463 530 D N 1.423 121.778 120.400 -0.075 0.000 2.525 530 D HA 0.055 4.698 4.640 0.004 0.000 0.235 530 D C -1.780 174.297 176.300 -0.372 0.000 1.137 530 D CA -0.227 53.623 54.000 -0.250 0.000 0.868 530 D CB 0.102 40.928 40.800 0.045 0.000 1.180 530 D HN 0.297 nan 8.370 nan 0.000 0.465 531 P HA 0.200 nan 4.420 nan 0.000 0.276 531 P C -0.710 176.347 177.300 -0.406 0.000 1.252 531 P CA -0.412 62.319 63.100 -0.615 0.000 0.802 531 P CB 1.225 32.195 31.700 -1.217 0.000 1.035 532 E N 0.255 120.256 120.200 -0.332 0.000 2.288 532 E HA 0.482 4.834 4.350 0.004 0.000 0.268 532 E C -0.648 175.604 176.600 -0.581 0.000 0.885 532 E CA -0.996 55.149 56.400 -0.425 0.000 0.767 532 E CB 1.772 31.207 29.700 -0.442 0.000 1.220 532 E HN 0.328 nan 8.360 nan 0.000 0.427 533 L N 2.137 122.928 121.223 -0.720 0.000 2.334 533 L HA 0.503 4.846 4.340 0.004 0.000 0.277 533 L C -0.942 175.314 176.870 -1.023 0.000 1.075 533 L CA -0.283 54.188 54.840 -0.615 0.000 0.804 533 L CB 0.347 42.183 42.059 -0.371 0.000 1.174 533 L HN 0.469 nan 8.230 nan 0.000 0.438 534 F N 0.717 120.471 119.950 -0.327 0.000 2.596 534 F HA 0.288 4.818 4.527 0.004 0.000 0.311 534 F C -0.193 175.420 175.800 -0.311 0.000 1.116 534 F CA -0.639 57.045 58.000 -0.527 0.000 0.957 534 F CB 1.785 40.166 39.000 -1.031 0.000 1.250 534 F HN 0.342 nan 8.300 nan 0.000 0.444 535 Q N 3.734 123.507 119.800 -0.045 0.000 2.274 535 Q HA 0.518 4.860 4.340 0.004 0.000 0.256 535 Q C -0.594 175.555 176.000 0.249 0.000 0.927 535 Q CA -0.567 55.296 55.803 0.100 0.000 0.939 535 Q CB 1.007 29.828 28.738 0.139 0.000 1.201 535 Q HN 0.674 nan 8.270 nan 0.000 0.426 536 I N 6.748 127.485 120.570 0.279 0.000 2.683 536 I HA 0.045 4.217 4.170 0.004 0.000 0.286 536 I C -1.920 174.333 176.117 0.227 0.000 1.175 536 I CA -1.730 59.756 61.300 0.311 0.000 1.429 536 I CB 0.342 38.437 38.000 0.159 0.000 1.371 536 I HN 0.500 nan 8.210 nan 0.000 0.569 537 P HA 0.058 nan 4.420 nan 0.000 0.263 537 P C -2.058 175.307 177.300 0.109 0.000 1.195 537 P CA -0.999 62.192 63.100 0.152 0.000 0.762 537 P CB 0.124 31.894 31.700 0.116 0.000 0.799 538 P HA -0.242 nan 4.420 nan 0.000 0.216 538 P C 1.446 178.789 177.300 0.072 0.000 1.154 538 P CA 1.497 64.654 63.100 0.095 0.000 0.865 538 P CB -0.235 31.523 31.700 0.096 0.000 0.789 539 E N -0.574 119.663 120.200 0.062 0.000 2.267 539 E HA -0.168 4.184 4.350 0.004 0.000 0.197 539 E C 1.398 178.021 176.600 0.038 0.000 0.998 539 E CA 1.171 57.599 56.400 0.045 0.000 0.830 539 E CB -0.950 28.774 29.700 0.039 0.000 0.751 539 E HN 0.217 nan 8.360 nan 0.000 0.491 540 L N 0.974 122.222 121.223 0.041 0.000 2.529 540 L HA 0.103 4.445 4.340 0.004 0.000 0.223 540 L C 0.577 177.470 176.870 0.038 0.000 1.113 540 L CA 0.300 55.159 54.840 0.032 0.000 0.861 540 L CB 0.499 42.570 42.059 0.020 0.000 1.012 540 L HN -0.108 nan 8.230 nan 0.000 0.461 541 V N 1.707 121.650 119.914 0.047 0.000 2.322 541 V HA 0.154 4.277 4.120 0.004 0.000 0.258 541 V C 0.025 176.156 176.094 0.061 0.000 1.074 541 V CA -0.667 61.663 62.300 0.050 0.000 0.909 541 V CB 0.936 32.790 31.823 0.053 0.000 1.090 541 V HN -0.006 nan 8.190 nan 0.000 0.486 542 L N 6.003 127.264 121.223 0.064 0.000 2.313 542 L HA 0.450 4.793 4.340 0.004 0.000 0.282 542 L C 0.183 177.091 176.870 0.064 0.000 1.092 542 L CA 0.691 55.559 54.840 0.046 0.000 0.831 542 L CB 0.491 42.570 42.059 0.034 0.000 1.159 542 L HN 0.640 nan 8.230 nan 0.000 0.442 543 E N 3.302 123.522 120.200 0.033 0.000 2.277 543 E HA 0.607 4.960 4.350 0.004 0.000 0.266 543 E C -1.432 175.121 176.600 -0.077 0.000 0.901 543 E CA -1.009 55.410 56.400 0.033 0.000 0.782 543 E CB 2.504 32.258 29.700 0.090 0.000 1.228 543 E HN 0.355 nan 8.360 nan 0.000 0.424 544 V N 3.174 123.013 119.914 -0.124 0.000 2.407 544 V HA 0.311 4.434 4.120 0.004 0.000 0.291 544 V C -2.318 173.749 176.094 -0.045 0.000 1.018 544 V CA -2.011 60.169 62.300 -0.201 0.000 0.842 544 V CB 1.280 32.754 31.823 -0.582 0.000 0.996 544 V HN 0.554 nan 8.190 nan 0.000 0.426 545 P HA 0.267 nan 4.420 nan 0.000 0.271 545 P C -0.826 176.522 177.300 0.081 0.000 1.216 545 P CA -0.152 62.956 63.100 0.013 0.000 0.776 545 P CB 0.906 32.611 31.700 0.008 0.000 0.881 546 I N 4.135 124.798 120.570 0.155 0.000 2.315 546 I HA 0.329 4.502 4.170 0.004 0.000 0.291 546 I C 1.118 177.422 176.117 0.311 0.000 1.006 546 I CA -0.408 61.045 61.300 0.256 0.000 1.265 546 I CB 0.363 38.599 38.000 0.394 0.000 1.387 546 I HN 0.447 nan 8.210 nan 0.000 0.475 547 R N 5.375 126.011 120.500 0.227 0.000 2.912 547 R HA 0.530 4.872 4.340 0.004 0.000 0.262 547 R C -1.167 175.180 176.300 0.079 0.000 1.057 547 R CA -0.673 55.569 56.100 0.237 0.000 0.981 547 R CB 2.065 32.494 30.300 0.216 0.000 1.201 547 R HN 0.583 nan 8.270 nan 0.000 0.484 548 H N 1.570 120.545 119.070 -0.159 0.000 2.469 548 H HA 0.307 4.866 4.556 0.004 0.000 0.342 548 H C -1.775 173.271 175.328 -0.470 0.000 1.115 548 H CA -2.069 53.722 56.048 -0.428 0.000 1.204 548 H CB 2.505 31.928 29.762 -0.565 0.000 1.492 548 H HN 0.322 nan 8.280 nan 0.000 0.499 549 P HA -0.057 nan 4.420 nan 0.000 0.222 549 P C 0.569 177.565 177.300 -0.506 0.000 1.147 549 P CA 1.134 63.543 63.100 -1.152 0.000 0.790 549 P CB 0.711 31.517 31.700 -1.489 0.000 0.780 550 K N -2.150 118.053 120.400 -0.329 0.000 2.424 550 K HA 0.156 4.479 4.320 0.004 0.000 0.198 550 K C 0.118 176.660 176.600 -0.097 0.000 1.190 550 K CA 0.100 56.252 56.287 -0.225 0.000 0.935 550 K CB 0.405 32.687 32.500 -0.364 0.000 1.087 550 K HN 0.034 nan 8.250 nan 0.000 0.524 551 F N 2.103 122.001 119.950 -0.087 0.000 2.350 551 F HA 0.128 4.657 4.527 0.004 0.000 0.365 551 F C 1.128 176.640 175.800 -0.480 0.000 1.122 551 F CA -1.491 56.170 58.000 -0.565 0.000 1.139 551 F CB 0.964 39.183 39.000 -1.303 0.000 1.220 551 F HN -0.039 nan 8.300 nan 0.000 0.499 552 D N 3.426 123.769 120.400 -0.094 0.000 2.317 552 D HA -0.117 4.525 4.640 0.004 0.000 0.211 552 D C 1.892 178.239 176.300 0.079 0.000 0.966 552 D CA 0.749 54.762 54.000 0.021 0.000 0.876 552 D CB 0.042 40.893 40.800 0.085 0.000 0.927 552 D HN 0.625 nan 8.370 nan 0.000 0.519 553 W N -0.770 120.625 121.300 0.159 0.000 2.800 553 W HA 0.033 4.696 4.660 0.004 0.000 0.249 553 W C 1.102 177.683 176.519 0.103 0.000 1.294 553 W CA -0.501 56.895 57.345 0.084 0.000 1.402 553 W CB -1.164 28.297 29.460 0.002 0.000 1.126 553 W HN -0.109 nan 8.180 nan 0.000 0.652 554 F N 4.019 123.845 119.950 -0.207 0.000 2.171 554 F HA -0.225 4.304 4.527 0.004 0.000 0.300 554 F C 2.679 178.540 175.800 0.101 0.000 1.090 554 F CA 2.896 60.840 58.000 -0.093 0.000 1.293 554 F CB -0.188 38.665 39.000 -0.245 0.000 1.013 554 F HN -0.156 nan 8.300 nan 0.000 0.486 555 K N -0.665 119.906 120.400 0.286 0.000 2.211 555 K HA -0.144 4.178 4.320 0.004 0.000 0.203 555 K C 1.051 177.731 176.600 0.133 0.000 1.050 555 K CA 1.700 58.117 56.287 0.218 0.000 0.945 555 K CB -0.591 32.013 32.500 0.173 0.000 0.732 555 K HN 0.228 nan 8.250 nan 0.000 0.451 556 D N 1.491 121.972 120.400 0.136 0.000 2.363 556 D HA -0.006 4.636 4.640 0.004 0.000 0.220 556 D C 1.807 178.140 176.300 0.055 0.000 0.994 556 D CA 0.431 54.490 54.000 0.099 0.000 0.890 556 D CB 0.047 40.917 40.800 0.117 0.000 0.906 556 D HN 0.251 nan 8.370 nan 0.000 0.530 557 L N 0.149 121.377 121.223 0.009 0.000 2.353 557 L HA -0.065 4.278 4.340 0.004 0.000 0.220 557 L C 1.745 178.616 176.870 0.002 0.000 1.133 557 L CA 0.919 55.726 54.840 -0.056 0.000 0.798 557 L CB -0.481 41.435 42.059 -0.238 0.000 0.922 557 L HN 0.133 nan 8.230 nan 0.000 0.445 558 G N 0.108 108.929 108.800 0.035 0.000 2.143 558 G HA2 -0.278 3.685 3.960 0.004 0.000 0.248 558 G HA3 -0.278 3.685 3.960 0.004 0.000 0.248 558 G C 0.163 175.090 174.900 0.047 0.000 0.991 558 G CA -0.097 45.044 45.100 0.069 0.000 0.689 558 G HN 0.249 nan 8.290 nan 0.000 0.522 559 L N 0.148 121.367 121.223 -0.008 0.000 2.371 559 L HA 0.636 4.978 4.340 0.004 0.000 0.272 559 L C 0.784 177.553 176.870 -0.168 0.000 1.124 559 L CA -0.162 54.613 54.840 -0.109 0.000 0.816 559 L CB 1.019 43.000 42.059 -0.131 0.000 1.129 559 L HN 0.466 nan 8.230 nan 0.000 0.448 560 K N 1.567 121.690 120.400 -0.461 0.000 2.495 560 K HA 0.571 4.894 4.320 0.004 0.000 0.268 560 K C -1.675 175.030 176.600 0.175 0.000 1.008 560 K CA -1.056 55.138 56.287 -0.155 0.000 0.882 560 K CB 2.475 34.814 32.500 -0.268 0.000 1.443 560 K HN 0.543 nan 8.250 nan 0.000 0.447 561 W N 1.389 122.733 121.300 0.073 0.000 3.047 561 W HA 0.369 5.032 4.660 0.005 0.000 0.341 561 W C -1.259 175.374 176.519 0.190 0.000 1.225 561 W CA -0.909 56.549 57.345 0.189 0.000 1.150 561 W CB 1.845 31.306 29.460 0.001 0.000 1.470 561 W HN 0.703 nan 8.180 nan 0.000 0.578 562 Y N -0.072 120.189 120.300 -0.064 0.000 2.335 562 Y HA 0.592 5.144 4.550 0.004 0.000 0.323 562 Y C 0.892 176.993 175.900 0.335 0.000 1.224 562 Y CA -0.246 57.858 58.100 0.008 0.000 1.241 562 Y CB 0.541 38.861 38.460 -0.234 0.000 1.235 562 Y HN 0.427 nan 8.280 nan 0.000 0.492 563 G N 1.519 110.546 108.800 0.379 0.000 2.683 563 G HA2 0.049 4.012 3.960 0.004 0.000 0.213 563 G HA3 0.049 4.012 3.960 0.004 0.000 0.213 563 G C -0.417 174.824 174.900 0.568 0.000 1.142 563 G CA -0.010 45.377 45.100 0.479 0.000 0.793 563 G HN 0.540 nan 8.290 nan 0.000 0.534 564 L N 2.444 123.970 121.223 0.505 0.000 2.277 564 L HA 0.502 4.845 4.340 0.004 0.000 0.284 564 L C -2.406 174.638 176.870 0.291 0.000 1.028 564 L CA -2.548 52.490 54.840 0.330 0.000 0.835 564 L CB 1.851 44.039 42.059 0.215 0.000 1.215 564 L HN -0.194 nan 8.230 nan 0.000 0.425 565 P HA 0.420 nan 4.420 nan 0.000 0.293 565 P C -1.476 175.740 177.300 -0.141 0.000 1.300 565 P CA -0.416 62.598 63.100 -0.143 0.000 0.792 565 P CB 1.657 32.906 31.700 -0.752 0.000 0.925 566 A N 4.022 126.752 122.820 -0.150 0.000 2.569 566 A HA 0.402 4.724 4.320 0.004 0.000 0.282 566 A C -0.527 176.817 177.584 -0.399 0.000 1.165 566 A CA -0.609 51.267 52.037 -0.267 0.000 0.747 566 A CB 0.764 19.636 19.000 -0.213 0.000 1.215 566 A HN 0.286 nan 8.150 nan 0.000 0.431 567 V N 2.851 122.372 119.914 -0.656 0.000 2.508 567 V HA 0.283 4.405 4.120 0.004 0.000 0.281 567 V C 1.265 176.899 176.094 -0.766 0.000 1.041 567 V CA 1.195 63.076 62.300 -0.699 0.000 1.016 567 V CB 1.189 32.538 31.823 -0.790 0.000 0.984 567 V HN 1.125 nan 8.190 nan 0.000 0.478 568 S N 1.864 117.324 115.700 -0.401 0.000 2.666 568 S HA 0.051 4.524 4.470 0.004 0.000 0.239 568 S C 0.862 175.396 174.600 -0.110 0.000 1.031 568 S CA -0.018 58.031 58.200 -0.251 0.000 1.015 568 S CB -0.080 63.008 63.200 -0.186 0.000 0.981 568 S HN 0.804 nan 8.310 nan 0.000 0.547 569 N N 1.170 119.808 118.700 -0.104 0.000 2.203 569 N HA 0.293 5.035 4.740 0.004 0.000 0.207 569 N C 0.046 175.583 175.510 0.045 0.000 1.130 569 N CA -0.255 52.776 53.050 -0.031 0.000 0.861 569 N CB -0.242 38.214 38.487 -0.051 0.000 1.005 569 N HN 0.391 nan 8.380 nan 0.000 0.507 570 M N 0.365 120.023 119.600 0.096 0.000 2.613 570 M HA 0.395 4.878 4.480 0.004 0.000 0.301 570 M C -0.578 175.870 176.300 0.247 0.000 1.205 570 M CA -0.969 54.450 55.300 0.198 0.000 0.950 570 M CB 2.202 34.956 32.600 0.257 0.000 1.585 570 M HN 0.017 nan 8.290 nan 0.000 0.490 571 L N 2.077 123.441 121.223 0.235 0.000 2.322 571 L HA 0.573 4.916 4.340 0.004 0.000 0.281 571 L C -1.549 175.466 176.870 0.241 0.000 1.014 571 L CA -1.006 53.961 54.840 0.212 0.000 0.815 571 L CB 1.437 43.563 42.059 0.112 0.000 1.247 571 L HN 0.582 nan 8.230 nan 0.000 0.421 572 L N 4.754 126.123 121.223 0.244 0.000 2.265 572 L HA 0.432 4.774 4.340 0.004 0.000 0.289 572 L C -0.398 176.511 176.870 0.065 0.000 1.033 572 L CA 0.199 55.075 54.840 0.060 0.000 0.814 572 L CB 1.280 43.393 42.059 0.089 0.000 1.203 572 L HN 0.722 nan 8.230 nan 0.000 0.423 573 E N 5.941 126.091 120.200 -0.083 0.000 2.134 573 E HA 0.516 4.869 4.350 0.004 0.000 0.278 573 E C -1.414 175.112 176.600 -0.124 0.000 0.959 573 E CA -0.466 55.896 56.400 -0.064 0.000 0.783 573 E CB 0.870 30.524 29.700 -0.076 0.000 1.095 573 E HN 0.722 nan 8.360 nan 0.000 0.399 574 I N 3.854 124.362 120.570 -0.104 0.000 2.478 574 I HA 0.322 4.494 4.170 0.004 0.000 0.287 574 I C 0.704 176.588 176.117 -0.388 0.000 1.042 574 I CA -0.771 60.330 61.300 -0.333 0.000 1.067 574 I CB 2.008 39.786 38.000 -0.370 0.000 1.233 574 I HN 0.890 nan 8.210 nan 0.000 0.431 575 G N 4.189 112.729 108.800 -0.433 0.000 2.341 575 G HA2 -0.118 3.845 3.960 0.004 0.000 0.292 575 G HA3 -0.118 3.845 3.960 0.004 0.000 0.292 575 G C 1.011 175.958 174.900 0.078 0.000 1.021 575 G CA 0.816 45.867 45.100 -0.082 0.000 0.905 575 G HN 1.560 nan 8.290 nan 0.000 0.508 576 G N -2.014 106.785 108.800 -0.001 0.000 2.234 576 G HA2 -0.219 3.744 3.960 0.004 0.000 0.235 576 G HA3 -0.219 3.744 3.960 0.004 0.000 0.235 576 G C 0.521 175.390 174.900 -0.051 0.000 0.997 576 G CA 0.356 45.467 45.100 0.018 0.000 0.623 576 G HN 1.298 nan 8.290 nan 0.000 0.514 577 L N 1.039 122.179 121.223 -0.139 0.000 2.371 577 L HA 0.546 4.889 4.340 0.004 0.000 0.272 577 L C 0.271 176.935 176.870 -0.344 0.000 1.124 577 L CA -0.334 54.315 54.840 -0.318 0.000 0.816 577 L CB 0.935 42.684 42.059 -0.518 0.000 1.129 577 L HN 0.174 nan 8.230 nan 0.000 0.448 578 E N 2.949 122.890 120.200 -0.431 0.000 2.114 578 E HA 0.311 4.664 4.350 0.004 0.000 0.266 578 E C -1.390 174.974 176.600 -0.394 0.000 0.896 578 E CA -0.290 55.942 56.400 -0.280 0.000 0.750 578 E CB 1.202 30.817 29.700 -0.142 0.000 1.121 578 E HN 0.308 nan 8.360 nan 0.000 0.413 579 F N 2.051 121.986 119.950 -0.025 0.000 2.309 579 F HA 0.077 4.607 4.527 0.004 0.000 0.366 579 F C 1.538 177.386 175.800 0.080 0.000 1.104 579 F CA -0.464 57.545 58.000 0.016 0.000 1.179 579 F CB 0.900 39.892 39.000 -0.012 0.000 1.437 579 F HN 0.399 nan 8.300 nan 0.000 0.528 580 S N 1.043 116.863 115.700 0.199 0.000 2.555 580 S HA 0.282 4.755 4.470 0.004 0.000 0.230 580 S C 0.724 175.456 174.600 0.220 0.000 0.978 580 S CA 0.179 58.486 58.200 0.177 0.000 0.934 580 S CB 0.031 63.302 63.200 0.119 0.000 0.766 580 S HN 0.458 nan 8.310 nan 0.000 0.533 581 A N 0.925 123.929 122.820 0.307 0.000 2.410 581 A HA 0.589 4.912 4.320 0.004 0.000 0.289 581 A C -0.151 177.686 177.584 0.423 0.000 1.200 581 A CA -0.660 51.590 52.037 0.356 0.000 0.751 581 A CB 0.282 19.518 19.000 0.393 0.000 1.161 581 A HN 1.001 nan 8.150 nan 0.000 0.459 582 C N 0.650 120.149 119.300 0.332 0.000 3.235 582 C HA 0.470 4.932 4.460 0.004 0.000 0.198 582 C C -2.786 172.365 174.990 0.269 0.000 1.527 582 C CA -1.790 57.398 59.018 0.282 0.000 1.167 582 C CB -0.384 27.558 27.740 0.337 0.000 1.938 582 C HN 0.552 nan 8.230 nan 0.000 0.593 583 P HA 0.294 nan 4.420 nan 0.000 0.265 583 P C -0.571 176.734 177.300 0.008 0.000 1.193 583 P CA 1.009 64.058 63.100 -0.085 0.000 0.765 583 P CB 0.382 31.994 31.700 -0.146 0.000 0.823 584 F N -0.491 119.380 119.950 -0.132 0.000 2.603 584 F HA 0.792 5.321 4.527 0.004 0.000 0.317 584 F C -0.498 175.217 175.800 -0.141 0.000 1.066 584 F CA -1.179 56.758 58.000 -0.106 0.000 0.941 584 F CB 1.620 40.422 39.000 -0.331 0.000 1.291 584 F HN 0.384 nan 8.300 nan 0.000 0.472 585 S N -0.158 115.588 115.700 0.078 0.000 2.556 585 S HA 0.918 5.390 4.470 0.004 0.000 0.271 585 S C -0.752 173.786 174.600 -0.103 0.000 1.135 585 S CA -0.179 58.010 58.200 -0.018 0.000 0.858 585 S CB 1.468 64.760 63.200 0.153 0.000 1.114 585 S HN 1.424 nan 8.310 nan 0.000 0.468 586 G N 0.180 108.875 108.800 -0.175 0.000 3.359 586 G HA2 0.762 4.725 3.960 0.004 0.000 0.187 586 G HA3 0.762 4.725 3.960 0.004 0.000 0.187 586 G C -1.348 173.545 174.900 -0.010 0.000 1.294 586 G CA -0.293 44.637 45.100 -0.284 0.000 0.769 586 G HN 1.128 nan 8.290 nan 0.000 0.733 587 W N -1.766 119.531 121.300 -0.005 0.000 3.047 587 W HA 0.795 5.458 4.660 0.004 0.000 0.341 587 W C -1.635 174.878 176.519 -0.011 0.000 1.225 587 W CA -2.167 55.190 57.345 0.019 0.000 1.150 587 W CB 0.461 29.983 29.460 0.104 0.000 1.470 587 W HN 0.423 nan 8.180 nan 0.000 0.578 588 Y N 2.359 122.862 120.300 0.339 0.000 2.304 588 Y HA 0.324 4.876 4.550 0.004 0.000 0.327 588 Y C 0.919 176.887 175.900 0.114 0.000 1.209 588 Y CA -0.753 57.416 58.100 0.115 0.000 1.299 588 Y CB 1.400 39.825 38.460 -0.059 0.000 1.249 588 Y HN 0.383 nan 8.280 nan 0.000 0.519 589 M N 2.320 122.063 119.600 0.238 0.000 2.233 589 M HA 0.304 4.786 4.480 0.004 0.000 0.355 589 M C 1.157 177.455 176.300 -0.004 0.000 1.191 589 M CA 0.101 55.473 55.300 0.120 0.000 1.101 589 M CB 1.164 33.815 32.600 0.085 0.000 1.592 589 M HN 0.901 nan 8.290 nan 0.000 0.461 590 G N 1.368 110.125 108.800 -0.072 0.000 2.469 590 G HA2 -0.273 3.689 3.960 0.004 0.000 0.220 590 G HA3 -0.273 3.689 3.960 0.004 0.000 0.220 590 G C 1.165 175.915 174.900 -0.249 0.000 1.136 590 G CA 1.599 46.570 45.100 -0.214 0.000 0.759 590 G HN 0.887 nan 8.290 nan 0.000 0.562 591 T N -0.714 113.733 114.554 -0.178 0.000 2.881 591 T HA -0.040 4.313 4.350 0.004 0.000 0.270 591 T C 1.923 176.473 174.700 -0.249 0.000 1.068 591 T CA 1.559 63.515 62.100 -0.241 0.000 1.131 591 T CB -0.280 68.415 68.868 -0.289 0.000 0.871 591 T HN 0.527 nan 8.240 nan 0.000 0.479 592 E N 1.029 121.109 120.200 -0.200 0.000 2.085 592 E HA -0.079 4.274 4.350 0.004 0.000 0.194 592 E C 2.056 178.424 176.600 -0.387 0.000 0.994 592 E CA 1.514 57.811 56.400 -0.171 0.000 0.801 592 E CB -0.371 29.369 29.700 0.067 0.000 0.743 592 E HN 0.615 nan 8.360 nan 0.000 0.453 593 I N 0.180 120.351 120.570 -0.666 0.000 2.270 593 I HA -0.049 4.124 4.170 0.004 0.000 0.239 593 I C 2.616 178.184 176.117 -0.915 0.000 1.080 593 I CA 0.984 61.614 61.300 -1.116 0.000 1.383 593 I CB -0.538 36.593 38.000 -1.448 0.000 1.097 593 I HN 0.088 nan 8.210 nan 0.000 0.420 594 G N 0.589 109.048 108.800 -0.568 0.000 2.422 594 G HA2 -0.103 3.860 3.960 0.004 0.000 0.218 594 G HA3 -0.103 3.860 3.960 0.004 0.000 0.218 594 G C 1.603 176.433 174.900 -0.117 0.000 1.140 594 G CA 0.885 45.843 45.100 -0.235 0.000 0.775 594 G HN 0.211 nan 8.290 nan 0.000 0.545 595 V N 0.485 120.288 119.914 -0.184 0.000 2.326 595 V HA 0.032 4.154 4.120 0.004 0.000 0.238 595 V C 2.814 178.846 176.094 -0.104 0.000 1.038 595 V CA 1.176 63.400 62.300 -0.126 0.000 1.032 595 V CB -0.350 31.372 31.823 -0.168 0.000 0.675 595 V HN 0.147 nan 8.190 nan 0.000 0.467 596 R N 0.572 120.980 120.500 -0.154 0.000 2.052 596 R HA -0.015 4.327 4.340 0.004 0.000 0.224 596 R C 1.963 178.221 176.300 -0.071 0.000 1.149 596 R CA 1.432 57.468 56.100 -0.106 0.000 0.962 596 R CB -1.063 29.164 30.300 -0.122 0.000 0.856 596 R HN 0.483 nan 8.270 nan 0.000 0.433 597 D N 0.309 120.587 120.400 -0.203 0.000 2.117 597 D HA -0.131 4.511 4.640 0.004 0.000 0.198 597 D C 2.075 178.425 176.300 0.083 0.000 0.982 597 D CA 1.267 55.170 54.000 -0.161 0.000 0.828 597 D CB -0.316 40.087 40.800 -0.662 0.000 0.967 597 D HN 0.359 nan 8.370 nan 0.000 0.464 598 Y N -0.252 119.978 120.300 -0.117 0.000 2.314 598 Y HA -0.043 4.510 4.550 0.004 0.000 0.294 598 Y C 2.271 178.226 175.900 0.091 0.000 1.119 598 Y CA 0.250 58.364 58.100 0.023 0.000 1.179 598 Y CB 0.279 38.725 38.460 -0.024 0.000 1.025 598 Y HN 0.022 nan 8.280 nan 0.000 0.541 599 C N -0.836 118.578 119.300 0.190 0.000 3.070 599 C HA 0.158 4.621 4.460 0.004 0.000 0.280 599 C C 0.215 175.255 174.990 0.082 0.000 1.264 599 C CA -0.773 58.324 59.018 0.131 0.000 1.690 599 C CB -0.728 27.066 27.740 0.090 0.000 2.049 599 C HN 0.242 nan 8.230 nan 0.000 0.636 600 D N 1.692 122.133 120.400 0.068 0.000 2.472 600 D HA -0.016 4.627 4.640 0.004 0.000 0.237 600 D C 0.838 177.178 176.300 0.065 0.000 1.141 600 D CA 0.579 54.607 54.000 0.047 0.000 0.875 600 D CB 0.352 41.176 40.800 0.040 0.000 1.192 600 D HN 0.422 nan 8.370 nan 0.000 0.450 601 N N 0.004 118.732 118.700 0.046 0.000 2.205 601 N HA -0.169 4.573 4.740 0.004 0.000 0.186 601 N C 1.220 176.757 175.510 0.044 0.000 1.015 601 N CA 0.961 54.040 53.050 0.048 0.000 0.862 601 N CB 0.071 38.580 38.487 0.037 0.000 0.986 601 N HN 0.297 nan 8.380 nan 0.000 0.429 602 S N -0.364 115.359 115.700 0.039 0.000 2.605 602 S HA 0.257 4.730 4.470 0.004 0.000 0.217 602 S C 0.899 175.520 174.600 0.034 0.000 0.958 602 S CA -0.321 57.899 58.200 0.032 0.000 0.919 602 S CB 0.375 63.594 63.200 0.031 0.000 0.780 602 S HN 0.100 nan 8.310 nan 0.000 0.507 603 R N 0.151 120.685 120.500 0.057 0.000 2.769 603 R HA 0.399 4.742 4.340 0.004 0.000 0.117 603 R C 0.672 177.002 176.300 0.050 0.000 1.152 603 R CA -0.468 55.679 56.100 0.077 0.000 0.887 603 R CB -0.955 29.452 30.300 0.179 0.000 1.099 603 R HN 0.291 nan 8.270 nan 0.000 0.398 604 Y N 1.474 121.886 120.300 0.187 0.000 2.457 604 Y HA 0.045 4.597 4.550 0.004 0.000 0.292 604 Y C 0.642 176.610 175.900 0.113 0.000 1.125 604 Y CA 0.988 59.191 58.100 0.172 0.000 1.254 604 Y CB -0.082 38.538 38.460 0.266 0.000 1.012 604 Y HN 0.542 nan 8.280 nan 0.000 0.555 605 N N 0.980 119.823 118.700 0.238 0.000 2.708 605 N HA -0.212 4.530 4.740 0.004 0.000 0.255 605 N C 0.425 176.022 175.510 0.145 0.000 1.046 605 N CA 0.387 53.530 53.050 0.154 0.000 0.715 605 N CB -1.034 37.515 38.487 0.102 0.000 0.895 605 N HN 0.613 nan 8.380 nan 0.000 0.545 606 I N -2.901 117.761 120.570 0.154 0.000 3.883 606 I HA 0.071 4.243 4.170 0.004 0.000 0.326 606 I C 1.895 178.082 176.117 0.118 0.000 1.283 606 I CA -0.372 60.989 61.300 0.102 0.000 1.161 606 I CB -0.042 37.976 38.000 0.030 0.000 1.012 606 I HN 0.191 nan 8.210 nan 0.000 0.421 607 L N 1.252 122.570 121.223 0.158 0.000 2.013 607 L HA -0.204 4.138 4.340 0.004 0.000 0.212 607 L C 2.732 179.771 176.870 0.282 0.000 1.073 607 L CA 1.850 56.819 54.840 0.215 0.000 0.753 607 L CB -0.487 41.686 42.059 0.190 0.000 0.890 607 L HN 0.393 nan 8.230 nan 0.000 0.432 608 E N -0.324 120.022 120.200 0.243 0.000 2.023 608 E HA -0.306 4.046 4.350 0.004 0.000 0.196 608 E C 2.038 178.647 176.600 0.015 0.000 1.003 608 E CA 1.530 58.014 56.400 0.140 0.000 0.809 608 E CB -0.179 29.566 29.700 0.074 0.000 0.755 608 E HN 0.456 nan 8.360 nan 0.000 0.449 609 E N 0.604 120.805 120.200 0.002 0.000 2.097 609 E HA -0.202 4.150 4.350 0.004 0.000 0.196 609 E C 2.186 178.728 176.600 -0.097 0.000 1.000 609 E CA 1.332 57.694 56.400 -0.063 0.000 0.804 609 E CB 0.139 29.810 29.700 -0.049 0.000 0.740 609 E HN 0.037 nan 8.360 nan 0.000 0.454 610 V N 1.035 120.945 119.914 -0.008 0.000 2.261 610 V HA -0.260 3.862 4.120 0.004 0.000 0.246 610 V C 2.468 178.577 176.094 0.026 0.000 1.047 610 V CA 1.890 64.223 62.300 0.055 0.000 1.015 610 V CB -0.835 31.112 31.823 0.205 0.000 0.642 610 V HN 0.417 nan 8.190 nan 0.000 0.446 611 A N -0.763 122.112 122.820 0.092 0.000 1.972 611 A HA -0.215 4.107 4.320 0.004 0.000 0.219 611 A C 2.288 179.791 177.584 -0.136 0.000 1.169 611 A CA 1.790 53.869 52.037 0.070 0.000 0.635 611 A CB -0.420 18.740 19.000 0.267 0.000 0.810 611 A HN 0.527 nan 8.150 nan 0.000 0.446 612 K N -0.177 120.099 120.400 -0.208 0.000 1.978 612 K HA -0.166 4.157 4.320 0.004 0.000 0.214 612 K C 1.979 178.361 176.600 -0.363 0.000 1.049 612 K CA 1.576 57.699 56.287 -0.274 0.000 0.939 612 K CB -0.187 32.165 32.500 -0.247 0.000 0.721 612 K HN 0.205 nan 8.250 nan 0.000 0.441 613 K N 0.553 120.640 120.400 -0.523 0.000 2.113 613 K HA -0.134 4.188 4.320 0.004 0.000 0.208 613 K C 1.926 177.955 176.600 -0.951 0.000 1.047 613 K CA 1.456 57.163 56.287 -0.966 0.000 0.928 613 K CB -0.246 31.261 32.500 -1.657 0.000 0.716 613 K HN 0.311 nan 8.250 nan 0.000 0.446 614 M N 0.240 119.515 119.600 -0.540 0.000 2.630 614 M HA -0.096 4.387 4.480 0.004 0.000 0.254 614 M C -0.162 176.026 176.300 -0.188 0.000 1.092 614 M CA 0.516 55.660 55.300 -0.259 0.000 1.087 614 M CB -0.350 32.230 32.600 -0.033 0.000 1.453 614 M HN 0.081 nan 8.290 nan 0.000 0.509 615 D N 1.341 121.606 120.400 -0.224 0.000 2.723 615 D HA -0.156 4.486 4.640 0.004 0.000 0.236 615 D C -0.774 175.466 176.300 -0.100 0.000 1.138 615 D CA 0.375 54.277 54.000 -0.164 0.000 0.676 615 D CB -0.931 39.786 40.800 -0.140 0.000 1.069 615 D HN 0.299 nan 8.370 nan 0.000 0.430 616 L N 0.031 121.204 121.223 -0.084 0.000 2.436 616 L HA 0.233 4.575 4.340 0.004 0.000 0.265 616 L C 1.065 177.882 176.870 -0.087 0.000 1.168 616 L CA -0.470 54.359 54.840 -0.017 0.000 0.815 616 L CB 0.409 42.527 42.059 0.099 0.000 1.109 616 L HN 0.100 nan 8.230 nan 0.000 0.462 617 D N 2.254 122.640 120.400 -0.024 0.000 2.346 617 D HA 0.077 4.720 4.640 0.004 0.000 0.260 617 D C 0.373 176.586 176.300 -0.144 0.000 1.252 617 D CA 0.425 54.391 54.000 -0.057 0.000 0.895 617 D CB 0.901 41.710 40.800 0.016 0.000 1.097 617 D HN 0.379 nan 8.370 nan 0.000 0.489 618 M N 2.847 122.226 119.600 -0.367 0.000 2.333 618 M HA 0.148 4.631 4.480 0.004 0.000 0.257 618 M C 1.671 177.761 176.300 -0.351 0.000 1.078 618 M CA -0.137 54.680 55.300 -0.805 0.000 1.005 618 M CB 0.595 32.566 32.600 -1.049 0.000 1.444 618 M HN 0.199 nan 8.290 nan 0.000 0.496 619 R N 1.703 122.121 120.500 -0.137 0.000 2.148 619 R HA -0.017 4.325 4.340 0.004 0.000 0.223 619 R C 0.126 176.463 176.300 0.062 0.000 1.088 619 R CA 0.869 56.946 56.100 -0.037 0.000 0.985 619 R CB 0.018 30.300 30.300 -0.030 0.000 0.880 619 R HN 0.296 nan 8.270 nan 0.000 0.451 620 K N -0.178 120.301 120.400 0.131 0.000 2.507 620 K HA 0.201 4.523 4.320 0.004 0.000 0.252 620 K C 0.320 177.090 176.600 0.284 0.000 0.943 620 K CA -0.345 56.045 56.287 0.173 0.000 0.808 620 K CB 1.942 34.505 32.500 0.104 0.000 1.142 620 K HN -0.140 nan 8.250 nan 0.000 0.426 621 T N -1.285 113.411 114.554 0.237 0.000 2.869 621 T HA -0.227 4.126 4.350 0.004 0.000 0.270 621 T C 1.700 176.427 174.700 0.045 0.000 1.082 621 T CA 1.848 64.017 62.100 0.116 0.000 1.123 621 T CB -0.437 68.444 68.868 0.021 0.000 0.856 621 T HN 0.635 nan 8.240 nan 0.000 0.499 622 S N 1.574 117.321 115.700 0.078 0.000 2.561 622 S HA -0.006 4.467 4.470 0.004 0.000 0.225 622 S C 2.123 176.763 174.600 0.066 0.000 0.977 622 S CA 0.615 58.845 58.200 0.050 0.000 0.926 622 S CB -0.654 62.572 63.200 0.044 0.000 0.769 622 S HN 0.775 nan 8.310 nan 0.000 0.533 623 S N 1.943 117.714 115.700 0.119 0.000 2.515 623 S HA 0.171 4.643 4.470 0.004 0.000 0.231 623 S C 0.974 175.642 174.600 0.113 0.000 0.987 623 S CA 0.345 58.624 58.200 0.131 0.000 0.936 623 S CB -1.006 62.310 63.200 0.194 0.000 0.766 623 S HN 0.650 nan 8.310 nan 0.000 0.528 624 L N 0.653 121.906 121.223 0.050 0.000 3.717 624 L HA -0.165 4.178 4.340 0.004 0.000 0.411 624 L C 1.567 178.428 176.870 -0.015 0.000 1.233 624 L CA 0.630 55.442 54.840 -0.046 0.000 0.917 624 L CB -2.619 39.433 42.059 -0.012 0.000 1.902 624 L HN 0.735 nan 8.230 nan 0.000 0.894 625 W N 0.087 121.405 121.300 0.029 0.000 2.358 625 W HA -0.149 4.513 4.660 0.004 0.000 0.303 625 W C 1.742 178.287 176.519 0.043 0.000 1.208 625 W CA 1.378 58.743 57.345 0.033 0.000 1.274 625 W CB -0.733 28.738 29.460 0.019 0.000 1.138 625 W HN 0.264 nan 8.180 nan 0.000 0.515 626 K N 1.107 121.060 120.400 -0.745 0.000 2.032 626 K HA -0.199 4.124 4.320 0.004 0.000 0.209 626 K C 1.511 177.994 176.600 -0.194 0.000 1.048 626 K CA 2.555 58.473 56.287 -0.615 0.000 0.927 626 K CB -0.454 31.510 32.500 -0.893 0.000 0.712 626 K HN 0.067 nan 8.250 nan 0.000 0.441 627 D N 0.586 120.886 120.400 -0.167 0.000 2.144 627 D HA -0.151 4.491 4.640 0.004 0.000 0.199 627 D C 2.030 178.346 176.300 0.027 0.000 0.984 627 D CA 1.044 55.009 54.000 -0.058 0.000 0.834 627 D CB -0.062 40.706 40.800 -0.054 0.000 0.955 627 D HN 0.235 nan 8.370 nan 0.000 0.465 628 Q N 0.221 120.063 119.800 0.070 0.000 2.046 628 Q HA -0.074 4.268 4.340 0.004 0.000 0.200 628 Q C 2.359 178.471 176.000 0.186 0.000 0.975 628 Q CA 1.342 57.227 55.803 0.136 0.000 0.836 628 Q CB -0.228 28.610 28.738 0.168 0.000 0.896 628 Q HN 0.326 nan 8.270 nan 0.000 0.428 629 A N 1.146 124.094 122.820 0.213 0.000 1.902 629 A HA -0.186 4.136 4.320 0.004 0.000 0.217 629 A C 2.107 179.828 177.584 0.227 0.000 1.181 629 A CA 1.187 53.381 52.037 0.262 0.000 0.623 629 A CB -0.714 18.466 19.000 0.299 0.000 0.818 629 A HN 0.321 nan 8.150 nan 0.000 0.443 630 L N 0.080 121.390 121.223 0.144 0.000 2.013 630 L HA -0.167 4.176 4.340 0.004 0.000 0.212 630 L C 2.424 179.362 176.870 0.114 0.000 1.073 630 L CA 2.101 57.005 54.840 0.107 0.000 0.753 630 L CB -0.526 41.550 42.059 0.028 0.000 0.890 630 L HN 0.179 nan 8.230 nan 0.000 0.432 631 V N -0.333 119.649 119.914 0.113 0.000 2.343 631 V HA -0.244 3.879 4.120 0.004 0.000 0.247 631 V C 2.614 178.793 176.094 0.142 0.000 1.051 631 V CA 1.822 64.189 62.300 0.111 0.000 1.036 631 V CB -0.739 31.149 31.823 0.108 0.000 0.654 631 V HN 0.465 nan 8.190 nan 0.000 0.451 632 E N -0.119 120.211 120.200 0.217 0.000 2.110 632 E HA -0.141 4.212 4.350 0.004 0.000 0.193 632 E C 2.132 178.879 176.600 0.245 0.000 0.988 632 E CA 1.219 57.799 56.400 0.299 0.000 0.804 632 E CB -0.256 29.698 29.700 0.423 0.000 0.745 632 E HN 0.586 nan 8.360 nan 0.000 0.458 633 I N 1.582 122.316 120.570 0.273 0.000 2.252 633 I HA -0.234 3.939 4.170 0.004 0.000 0.245 633 I C 2.125 178.316 176.117 0.124 0.000 1.102 633 I CA 0.765 62.242 61.300 0.295 0.000 1.385 633 I CB -0.236 38.001 38.000 0.395 0.000 1.064 633 I HN 0.049 nan 8.210 nan 0.000 0.414 634 N N 0.813 119.564 118.700 0.085 0.000 2.223 634 N HA -0.134 4.609 4.740 0.004 0.000 0.185 634 N C 1.998 177.499 175.510 -0.014 0.000 1.016 634 N CA 1.375 54.434 53.050 0.015 0.000 0.863 634 N CB -0.075 38.416 38.487 0.007 0.000 0.983 634 N HN 0.358 nan 8.380 nan 0.000 0.429 635 I N 1.305 121.857 120.570 -0.029 0.000 2.226 635 I HA -0.230 3.943 4.170 0.004 0.000 0.245 635 I C 2.446 178.448 176.117 -0.192 0.000 1.100 635 I CA 0.736 61.961 61.300 -0.125 0.000 1.374 635 I CB -0.213 37.661 38.000 -0.210 0.000 1.057 635 I HN 0.060 nan 8.210 nan 0.000 0.413 636 A N 0.319 122.988 122.820 -0.251 0.000 1.877 636 A HA -0.166 4.156 4.320 0.004 0.000 0.216 636 A C 2.426 179.974 177.584 -0.060 0.000 1.186 636 A CA 1.801 53.649 52.037 -0.315 0.000 0.620 636 A CB -1.003 17.479 19.000 -0.863 0.000 0.822 636 A HN 0.227 nan 8.150 nan 0.000 0.443 637 V N 0.106 120.008 119.914 -0.020 0.000 2.255 637 V HA -0.290 3.833 4.120 0.004 0.000 0.247 637 V C 2.610 178.715 176.094 0.017 0.000 1.051 637 V CA 2.151 64.463 62.300 0.019 0.000 1.018 637 V CB -0.799 30.945 31.823 -0.130 0.000 0.641 637 V HN 0.577 nan 8.190 nan 0.000 0.445 638 L N -1.386 119.817 121.223 -0.032 0.000 2.046 638 L HA -0.231 4.112 4.340 0.004 0.000 0.208 638 L C 2.508 179.424 176.870 0.077 0.000 1.077 638 L CA 2.109 56.946 54.840 -0.005 0.000 0.747 638 L CB -0.728 41.325 42.059 -0.009 0.000 0.896 638 L HN 0.433 nan 8.230 nan 0.000 0.432 639 Y N 0.385 120.640 120.300 -0.075 0.000 2.207 639 Y HA -0.280 4.273 4.550 0.004 0.000 0.287 639 Y C 2.719 178.610 175.900 -0.016 0.000 1.156 639 Y CA 1.730 59.779 58.100 -0.085 0.000 1.182 639 Y CB -0.219 38.126 38.460 -0.193 0.000 0.979 639 Y HN 0.073 nan 8.280 nan 0.000 0.521 640 S N -0.065 115.623 115.700 -0.019 0.000 2.345 640 S HA -0.128 4.345 4.470 0.004 0.000 0.220 640 S C 1.759 176.344 174.600 -0.024 0.000 1.031 640 S CA 1.322 59.486 58.200 -0.060 0.000 0.996 640 S CB -0.683 62.589 63.200 0.118 0.000 0.882 640 S HN 0.427 nan 8.310 nan 0.000 0.445 641 F N 2.079 121.970 119.950 -0.097 0.000 2.095 641 F HA -0.145 4.384 4.527 0.005 0.000 0.298 641 F C 2.677 178.414 175.800 -0.105 0.000 1.104 641 F CA 1.278 59.238 58.000 -0.068 0.000 1.232 641 F CB -0.827 38.158 39.000 -0.025 0.000 0.987 641 F HN 0.220 nan 8.300 nan 0.000 0.475 642 Q N -0.677 119.157 119.800 0.056 0.000 2.124 642 Q HA -0.168 4.175 4.340 0.004 0.000 0.202 642 Q C 2.345 178.265 176.000 -0.132 0.000 0.977 642 Q CA 1.843 57.623 55.803 -0.039 0.000 0.850 642 Q CB -0.360 28.358 28.738 -0.034 0.000 0.901 642 Q HN 0.268 nan 8.270 nan 0.000 0.429 643 S N 0.808 116.351 115.700 -0.261 0.000 2.402 643 S HA -0.102 4.371 4.470 0.004 0.000 0.229 643 S C 0.820 175.304 174.600 -0.194 0.000 1.021 643 S CA 1.128 59.146 58.200 -0.304 0.000 0.974 643 S CB -0.007 62.875 63.200 -0.531 0.000 0.800 643 S HN 0.330 nan 8.310 nan 0.000 0.484 644 D N 0.653 120.949 120.400 -0.174 0.000 2.328 644 D HA 0.158 4.801 4.640 0.004 0.000 0.221 644 D C -0.017 176.213 176.300 -0.117 0.000 1.072 644 D CA 0.103 54.016 54.000 -0.145 0.000 0.850 644 D CB -0.008 40.686 40.800 -0.177 0.000 0.922 644 D HN 0.302 nan 8.370 nan 0.000 0.516 645 K N -0.648 119.693 120.400 -0.098 0.000 3.096 645 K HA -0.134 4.189 4.320 0.004 0.000 0.266 645 K C -0.692 175.868 176.600 -0.067 0.000 1.043 645 K CA 0.115 56.357 56.287 -0.075 0.000 0.758 645 K CB -1.944 30.513 32.500 -0.072 0.000 1.260 645 K HN 0.015 nan 8.250 nan 0.000 0.481 646 V N 1.412 121.293 119.914 -0.055 0.000 2.394 646 V HA 0.126 4.248 4.120 0.004 0.000 0.282 646 V C 0.910 177.065 176.094 0.103 0.000 1.031 646 V CA -0.637 61.656 62.300 -0.011 0.000 0.881 646 V CB 1.716 33.452 31.823 -0.145 0.000 0.982 646 V HN 0.280 nan 8.190 nan 0.000 0.451 647 T N 6.704 121.270 114.554 0.020 0.000 2.905 647 T HA 0.321 4.673 4.350 0.004 0.000 0.299 647 T C -0.220 174.541 174.700 0.102 0.000 1.024 647 T CA 0.950 62.988 62.100 -0.104 0.000 1.151 647 T CB 0.011 68.625 68.868 -0.424 0.000 0.987 647 T HN 0.580 nan 8.240 nan 0.000 0.535 648 I N 2.318 122.904 120.570 0.026 0.000 2.984 648 I HA 0.617 4.790 4.170 0.004 0.000 0.303 648 I C -1.559 174.600 176.117 0.071 0.000 1.381 648 I CA -0.978 60.384 61.300 0.103 0.000 0.988 648 I CB 1.979 39.973 38.000 -0.009 0.000 1.307 648 I HN 0.443 nan 8.210 nan 0.000 0.460 649 V N 4.843 124.851 119.914 0.157 0.000 2.656 649 V HA 0.460 4.583 4.120 0.004 0.000 0.307 649 V C -1.085 175.064 176.094 0.091 0.000 1.051 649 V CA -0.316 62.069 62.300 0.141 0.000 0.893 649 V CB 2.207 34.185 31.823 0.258 0.000 0.999 649 V HN 0.883 nan 8.190 nan 0.000 0.426 650 D N 3.969 124.402 120.400 0.056 0.000 2.360 650 D HA 0.126 4.769 4.640 0.004 0.000 0.242 650 D C 1.255 177.563 176.300 0.014 0.000 1.184 650 D CA 0.302 54.320 54.000 0.029 0.000 0.930 650 D CB 0.428 41.219 40.800 -0.015 0.000 1.161 650 D HN 0.735 nan 8.370 nan 0.000 0.447 651 H N -0.176 118.827 119.070 -0.112 0.000 2.457 651 H HA -0.111 4.447 4.556 0.004 0.000 0.294 651 H C 1.043 176.256 175.328 -0.190 0.000 1.064 651 H CA 1.212 57.154 56.048 -0.176 0.000 1.330 651 H CB -0.558 29.049 29.762 -0.258 0.000 1.395 651 H HN 0.522 nan 8.280 nan 0.000 0.541 652 H N 0.845 119.737 119.070 -0.296 0.000 2.299 652 H HA -0.077 4.481 4.556 0.004 0.000 0.302 652 H C 2.485 177.796 175.328 -0.028 0.000 1.078 652 H CA 1.469 57.431 56.048 -0.144 0.000 1.323 652 H CB -0.219 29.427 29.762 -0.194 0.000 1.381 652 H HN 0.406 nan 8.280 nan 0.000 0.498 653 S N 0.695 116.453 115.700 0.097 0.000 2.368 653 S HA -0.125 4.347 4.470 0.004 0.000 0.225 653 S C 2.441 177.111 174.600 0.116 0.000 1.030 653 S CA 1.212 59.469 58.200 0.095 0.000 0.999 653 S CB -0.318 62.928 63.200 0.076 0.000 0.844 653 S HN 0.458 nan 8.310 nan 0.000 0.459 654 A N 0.985 123.875 122.820 0.116 0.000 1.902 654 A HA -0.084 4.238 4.320 0.004 0.000 0.217 654 A C 2.527 180.213 177.584 0.170 0.000 1.181 654 A CA 2.496 54.621 52.037 0.147 0.000 0.623 654 A CB -1.711 17.364 19.000 0.126 0.000 0.818 654 A HN 0.810 nan 8.150 nan 0.000 0.443 655 T N -2.225 112.413 114.554 0.140 0.000 2.812 655 T HA -0.132 4.221 4.350 0.004 0.000 0.264 655 T C 1.769 176.601 174.700 0.221 0.000 1.042 655 T CA 1.412 63.619 62.100 0.178 0.000 1.140 655 T CB -0.379 68.559 68.868 0.118 0.000 0.870 655 T HN 0.597 nan 8.240 nan 0.000 0.445 656 E N 1.127 121.428 120.200 0.169 0.000 2.058 656 E HA -0.168 4.184 4.350 0.004 0.000 0.194 656 E C 2.409 179.098 176.600 0.149 0.000 0.997 656 E CA 1.469 57.956 56.400 0.145 0.000 0.801 656 E CB -0.274 29.493 29.700 0.112 0.000 0.746 656 E HN 0.529 nan 8.360 nan 0.000 0.450 657 S N 0.107 115.904 115.700 0.162 0.000 2.359 657 S HA -0.180 4.292 4.470 0.004 0.000 0.224 657 S C 1.537 176.262 174.600 0.208 0.000 1.035 657 S CA 1.244 59.542 58.200 0.164 0.000 1.018 657 S CB -0.497 62.804 63.200 0.167 0.000 0.876 657 S HN 0.392 nan 8.310 nan 0.000 0.448 658 F N 2.109 122.134 119.950 0.125 0.000 2.161 658 F HA -0.120 4.410 4.527 0.004 0.000 0.300 658 F C 1.847 177.745 175.800 0.163 0.000 1.089 658 F CA 1.003 59.101 58.000 0.162 0.000 1.282 658 F CB -0.211 38.867 39.000 0.131 0.000 1.010 658 F HN 0.117 nan 8.300 nan 0.000 0.485 659 I N 0.473 121.101 120.570 0.097 0.000 2.252 659 I HA -0.262 3.911 4.170 0.004 0.000 0.245 659 I C 2.207 178.285 176.117 -0.065 0.000 1.102 659 I CA 1.431 62.730 61.300 -0.000 0.000 1.385 659 I CB -1.155 36.905 38.000 0.100 0.000 1.064 659 I HN 0.185 nan 8.210 nan 0.000 0.414 660 K N -0.375 120.026 120.400 0.001 0.000 2.057 660 K HA -0.254 4.068 4.320 0.004 0.000 0.207 660 K C 2.165 178.758 176.600 -0.013 0.000 1.049 660 K CA 1.586 57.875 56.287 0.004 0.000 0.931 660 K CB -0.402 32.123 32.500 0.042 0.000 0.714 660 K HN 0.325 nan 8.250 nan 0.000 0.440 661 H N 0.939 119.936 119.070 -0.122 0.000 2.353 661 H HA -0.060 4.498 4.556 0.004 0.000 0.300 661 H C 2.017 177.219 175.328 -0.211 0.000 1.090 661 H CA 2.007 57.969 56.048 -0.143 0.000 1.327 661 H CB -0.046 29.636 29.762 -0.134 0.000 1.383 661 H HN 0.110 nan 8.280 nan 0.000 0.508 662 M N 0.081 119.356 119.600 -0.541 0.000 2.117 662 M HA -0.151 4.331 4.480 0.004 0.000 0.262 662 M C 1.832 178.057 176.300 -0.125 0.000 1.065 662 M CA 2.054 57.071 55.300 -0.473 0.000 1.114 662 M CB 0.010 32.313 32.600 -0.496 0.000 1.361 662 M HN 0.433 nan 8.290 nan 0.000 0.408 663 E N 0.151 120.281 120.200 -0.116 0.000 2.051 663 E HA -0.233 4.119 4.350 0.004 0.000 0.192 663 E C 1.737 178.335 176.600 -0.003 0.000 0.991 663 E CA 1.575 57.945 56.400 -0.050 0.000 0.799 663 E CB -0.404 29.256 29.700 -0.067 0.000 0.748 663 E HN 0.592 nan 8.360 nan 0.000 0.449 664 N N 0.998 119.671 118.700 -0.045 0.000 2.061 664 N HA -0.210 4.533 4.740 0.004 0.000 0.193 664 N C 1.707 177.192 175.510 -0.042 0.000 1.030 664 N CA 1.366 54.401 53.050 -0.025 0.000 0.856 664 N CB 0.055 38.540 38.487 -0.004 0.000 1.023 664 N HN 0.076 nan 8.380 nan 0.000 0.424 665 E N -0.563 119.547 120.200 -0.151 0.000 2.085 665 E HA -0.207 4.146 4.350 0.004 0.000 0.194 665 E C 1.866 178.401 176.600 -0.109 0.000 0.994 665 E CA 1.029 57.314 56.400 -0.191 0.000 0.801 665 E CB -0.493 28.966 29.700 -0.401 0.000 0.743 665 E HN 0.579 nan 8.360 nan 0.000 0.453 666 Y N 1.100 121.329 120.300 -0.119 0.000 2.145 666 Y HA -0.168 4.385 4.550 0.005 0.000 0.286 666 Y C 2.645 178.523 175.900 -0.038 0.000 1.145 666 Y CA 1.567 59.634 58.100 -0.055 0.000 1.148 666 Y CB -0.166 38.267 38.460 -0.045 0.000 0.981 666 Y HN -0.015 nan 8.280 nan 0.000 0.507 667 R N -1.622 118.945 120.500 0.112 0.000 2.075 667 R HA -0.147 4.196 4.340 0.004 0.000 0.232 667 R C 2.060 178.375 176.300 0.025 0.000 1.126 667 R CA 1.648 57.781 56.100 0.055 0.000 0.963 667 R CB -0.722 29.596 30.300 0.031 0.000 0.858 667 R HN 0.324 nan 8.270 nan 0.000 0.435 668 C N -1.108 118.199 119.300 0.011 0.000 2.590 668 C HA 0.211 4.674 4.460 0.004 0.000 0.272 668 C C 2.209 177.195 174.990 -0.008 0.000 1.338 668 C CA -0.187 58.836 59.018 0.008 0.000 1.746 668 C CB -0.325 27.431 27.740 0.025 0.000 2.020 668 C HN 0.433 nan 8.230 nan 0.000 0.531 669 R N -0.153 120.323 120.500 -0.040 0.000 2.394 669 R HA 0.249 4.591 4.340 0.004 0.000 0.220 669 R C 1.461 177.713 176.300 -0.080 0.000 0.887 669 R CA 0.908 56.969 56.100 -0.065 0.000 1.034 669 R CB 0.392 30.626 30.300 -0.110 0.000 1.179 669 R HN 0.435 nan 8.270 nan 0.000 0.561 670 G N -0.174 108.577 108.800 -0.083 0.000 2.157 670 G HA2 -0.178 3.784 3.960 0.004 0.000 0.248 670 G HA3 -0.178 3.784 3.960 0.004 0.000 0.248 670 G C 0.103 174.870 174.900 -0.222 0.000 0.979 670 G CA 0.071 45.128 45.100 -0.072 0.000 0.650 670 G HN 0.772 nan 8.290 nan 0.000 0.529 671 G N -2.402 106.129 108.800 -0.448 0.000 2.328 671 G HA2 0.557 4.519 3.960 0.004 0.000 0.295 671 G HA3 0.557 4.519 3.960 0.004 0.000 0.295 671 G C -0.971 173.561 174.900 -0.613 0.000 1.413 671 G CA 0.341 44.958 45.100 -0.804 0.000 0.817 671 G HN 1.783 nan 8.290 nan 0.000 0.546 672 C N 2.306 121.293 119.300 -0.523 0.000 3.102 672 C HA 0.625 5.087 4.460 0.004 0.000 0.363 672 C C -2.575 172.317 174.990 -0.165 0.000 1.048 672 C CA -1.203 57.659 59.018 -0.260 0.000 1.330 672 C CB 0.565 28.182 27.740 -0.205 0.000 1.771 672 C HN 0.658 nan 8.230 nan 0.000 0.526 673 P HA 0.432 nan 4.420 nan 0.000 0.271 673 P C -0.574 176.627 177.300 -0.164 0.000 1.220 673 P CA 0.596 63.346 63.100 -0.583 0.000 0.768 673 P CB 1.245 32.339 31.700 -1.010 0.000 0.848 674 A N 2.373 125.168 122.820 -0.041 0.000 2.520 674 A HA 0.454 4.777 4.320 0.004 0.000 0.298 674 A C -1.219 176.433 177.584 0.114 0.000 1.051 674 A CA -0.536 51.572 52.037 0.117 0.000 0.690 674 A CB 1.362 20.556 19.000 0.324 0.000 1.281 674 A HN 0.450 nan 8.150 nan 0.000 0.402 675 D N 1.703 122.164 120.400 0.101 0.000 2.454 675 D HA 0.187 4.829 4.640 0.004 0.000 0.225 675 D C 0.663 177.113 176.300 0.250 0.000 1.081 675 D CA -0.497 53.596 54.000 0.154 0.000 0.864 675 D CB 0.439 41.283 40.800 0.072 0.000 1.040 675 D HN 0.576 nan 8.370 nan 0.000 0.517 676 W N 3.967 125.317 121.300 0.084 0.000 2.338 676 W HA -0.223 4.440 4.660 0.004 0.000 0.304 676 W C 1.713 178.278 176.519 0.076 0.000 1.212 676 W CA 1.050 58.432 57.345 0.063 0.000 1.264 676 W CB 0.041 29.515 29.460 0.024 0.000 1.142 676 W HN 0.306 nan 8.180 nan 0.000 0.512 677 V N -0.212 120.036 119.914 0.558 0.000 2.380 677 V HA -0.338 3.785 4.120 0.004 0.000 0.251 677 V C 1.618 177.855 176.094 0.239 0.000 1.063 677 V CA 2.223 64.782 62.300 0.433 0.000 1.055 677 V CB -0.928 31.138 31.823 0.406 0.000 0.657 677 V HN 0.323 nan 8.190 nan 0.000 0.455 678 W N -1.400 119.914 121.300 0.022 0.000 2.588 678 W HA 0.191 4.854 4.660 0.004 0.000 0.277 678 W C 2.223 178.661 176.519 -0.135 0.000 1.221 678 W CA 0.023 57.345 57.345 -0.037 0.000 1.355 678 W CB -0.260 29.196 29.460 -0.007 0.000 1.083 678 W HN 0.074 nan 8.180 nan 0.000 0.581 679 I N 0.106 120.675 120.570 -0.002 0.000 2.226 679 I HA -0.131 4.042 4.170 0.004 0.000 0.245 679 I C 0.748 176.692 176.117 -0.287 0.000 1.100 679 I CA 0.884 62.054 61.300 -0.217 0.000 1.374 679 I CB -1.740 36.063 38.000 -0.328 0.000 1.057 679 I HN -0.407 nan 8.210 nan 0.000 0.413 680 V N 3.818 123.474 119.914 -0.429 0.000 2.529 680 V HA 0.038 4.160 4.120 0.004 0.000 0.292 680 V C -1.846 174.088 176.094 -0.267 0.000 1.028 680 V CA -0.893 61.139 62.300 -0.447 0.000 1.074 680 V CB -0.044 31.264 31.823 -0.857 0.000 0.958 680 V HN 0.138 nan 8.190 nan 0.000 0.481 681 P HA 0.159 nan 4.420 nan 0.000 0.270 681 P C -2.026 175.157 177.300 -0.195 0.000 1.223 681 P CA -1.075 61.911 63.100 -0.191 0.000 0.785 681 P CB 0.142 31.731 31.700 -0.186 0.000 0.923 682 P HA 0.111 nan 4.420 nan 0.000 0.257 682 P C -0.248 176.950 177.300 -0.170 0.000 1.325 682 P CA 0.702 63.696 63.100 -0.176 0.000 0.850 682 P CB 0.041 31.629 31.700 -0.185 0.000 1.324 683 M N -4.219 115.246 119.600 -0.226 0.000 2.550 683 M HA 0.565 5.048 4.480 0.004 0.000 0.292 683 M C -0.358 175.840 176.300 -0.171 0.000 1.221 683 M CA -0.589 54.594 55.300 -0.194 0.000 0.873 683 M CB 2.037 34.502 32.600 -0.225 0.000 1.727 683 M HN -0.335 nan 8.290 nan 0.000 0.459 684 S N 0.460 116.110 115.700 -0.084 0.000 3.587 684 S HA -0.170 4.303 4.470 0.004 0.000 0.337 684 S C 1.073 175.647 174.600 -0.043 0.000 1.119 684 S CA 0.823 59.009 58.200 -0.023 0.000 0.976 684 S CB -2.034 61.222 63.200 0.095 0.000 0.922 684 S HN 1.229 nan 8.310 nan 0.000 0.503 685 G N 2.337 111.085 108.800 -0.087 0.000 2.631 685 G HA2 -0.331 3.632 3.960 0.004 0.000 0.219 685 G HA3 -0.331 3.632 3.960 0.004 0.000 0.219 685 G C 1.509 176.297 174.900 -0.187 0.000 1.214 685 G CA 1.700 46.762 45.100 -0.062 0.000 0.785 685 G HN 1.308 nan 8.290 nan 0.000 0.596 686 S N 0.828 116.148 115.700 -0.633 0.000 2.481 686 S HA -0.005 4.468 4.470 0.004 0.000 0.231 686 S C 2.226 176.808 174.600 -0.030 0.000 0.996 686 S CA 1.025 58.730 58.200 -0.824 0.000 0.942 686 S CB -0.432 61.958 63.200 -1.349 0.000 0.768 686 S HN 0.774 nan 8.310 nan 0.000 0.520 687 I N 1.061 121.640 120.570 0.014 0.000 3.564 687 I HA 0.196 4.369 4.170 0.004 0.000 0.294 687 I C 0.448 176.692 176.117 0.212 0.000 1.289 687 I CA -0.027 61.352 61.300 0.133 0.000 1.325 687 I CB -0.836 37.237 38.000 0.123 0.000 1.039 687 I HN 0.260 nan 8.210 nan 0.000 0.474 688 T N -1.269 113.404 114.554 0.197 0.000 2.867 688 T HA 0.448 4.801 4.350 0.004 0.000 0.282 688 T C -1.528 173.343 174.700 0.284 0.000 1.000 688 T CA -1.947 60.279 62.100 0.211 0.000 1.042 688 T CB 1.632 70.573 68.868 0.122 0.000 0.973 688 T HN -0.050 nan 8.240 nan 0.000 0.465 689 P HA -0.055 nan 4.420 nan 0.000 0.226 689 P C 1.789 179.288 177.300 0.331 0.000 1.153 689 P CA 0.687 63.973 63.100 0.309 0.000 0.777 689 P CB -0.342 31.480 31.700 0.203 0.000 0.794 690 V N -3.326 116.728 119.914 0.233 0.000 2.407 690 V HA -0.221 3.902 4.120 0.004 0.000 0.248 690 V C 2.351 178.503 176.094 0.096 0.000 1.055 690 V CA 1.300 63.691 62.300 0.153 0.000 1.049 690 V CB -2.313 29.524 31.823 0.023 0.000 0.662 690 V HN -0.092 nan 8.190 nan 0.000 0.455 691 F N 1.685 121.581 119.950 -0.091 0.000 2.147 691 F HA -0.241 4.288 4.527 0.004 0.000 0.301 691 F C 2.444 178.355 175.800 0.185 0.000 1.084 691 F CA 2.454 60.408 58.000 -0.076 0.000 1.268 691 F CB -0.263 38.611 39.000 -0.209 0.000 1.009 691 F HN 0.291 nan 8.300 nan 0.000 0.486 692 H N -1.379 118.006 119.070 0.525 0.000 2.539 692 H HA 0.111 4.669 4.556 0.004 0.000 0.269 692 H C 0.353 175.929 175.328 0.415 0.000 0.980 692 H CA 0.201 56.528 56.048 0.463 0.000 1.152 692 H CB -0.049 29.954 29.762 0.403 0.000 1.407 692 H HN 0.227 nan 8.280 nan 0.000 0.564 693 Q N 2.194 122.277 119.800 0.472 0.000 2.331 693 Q HA 0.121 4.463 4.340 0.004 0.000 0.257 693 Q C -0.509 175.747 176.000 0.427 0.000 0.957 693 Q CA -0.290 55.741 55.803 0.380 0.000 0.923 693 Q CB 0.519 29.443 28.738 0.309 0.000 1.212 693 Q HN 0.249 nan 8.270 nan 0.000 0.443 694 E N 3.682 124.081 120.200 0.331 0.000 2.413 694 E HA 0.168 4.521 4.350 0.004 0.000 0.263 694 E C -0.418 176.333 176.600 0.252 0.000 1.015 694 E CA 0.437 56.991 56.400 0.256 0.000 0.916 694 E CB 0.732 30.561 29.700 0.215 0.000 0.947 694 E HN 0.598 nan 8.360 nan 0.000 0.440 695 M N 2.376 122.133 119.600 0.262 0.000 2.550 695 M HA 0.423 4.906 4.480 0.004 0.000 0.292 695 M C -1.090 175.342 176.300 0.220 0.000 1.221 695 M CA -0.716 54.752 55.300 0.281 0.000 0.873 695 M CB 1.830 34.646 32.600 0.359 0.000 1.727 695 M HN 0.249 nan 8.290 nan 0.000 0.459 696 L N 1.543 122.906 121.223 0.232 0.000 2.341 696 L HA 0.523 4.865 4.340 0.004 0.000 0.278 696 L C -0.637 176.312 176.870 0.132 0.000 1.005 696 L CA -0.460 54.514 54.840 0.224 0.000 0.818 696 L CB 1.795 44.054 42.059 0.332 0.000 1.259 696 L HN 0.699 nan 8.230 nan 0.000 0.418 697 N N 2.835 121.612 118.700 0.130 0.000 2.408 697 N HA 0.584 5.327 4.740 0.004 0.000 0.280 697 N C -1.720 173.860 175.510 0.117 0.000 1.002 697 N CA -0.368 52.690 53.050 0.013 0.000 0.907 697 N CB 1.410 39.926 38.487 0.049 0.000 1.161 697 N HN 0.502 nan 8.380 nan 0.000 0.488 698 Y N -0.160 120.163 120.300 0.038 0.000 2.713 698 Y HA 0.451 5.003 4.550 0.004 0.000 0.335 698 Y C -1.469 174.435 175.900 0.007 0.000 1.222 698 Y CA -1.341 56.775 58.100 0.027 0.000 1.061 698 Y CB 0.803 39.291 38.460 0.047 0.000 1.314 698 Y HN 0.228 nan 8.280 nan 0.000 0.453 699 R N 1.933 122.553 120.500 0.200 0.000 2.265 699 R HA 0.666 5.008 4.340 0.004 0.000 0.328 699 R C -1.361 175.003 176.300 0.108 0.000 0.969 699 R CA -0.555 55.592 56.100 0.077 0.000 0.832 699 R CB 1.224 31.546 30.300 0.036 0.000 1.139 699 R HN 0.631 nan 8.270 nan 0.000 0.457 700 L N 1.874 123.133 121.223 0.060 0.000 2.334 700 L HA 0.550 4.893 4.340 0.004 0.000 0.272 700 L C 0.529 177.401 176.870 0.004 0.000 1.020 700 L CA -0.853 54.020 54.840 0.056 0.000 0.812 700 L CB 2.056 44.150 42.059 0.058 0.000 1.264 700 L HN 0.628 nan 8.230 nan 0.000 0.439 701 T N -0.964 113.601 114.554 0.019 0.000 2.925 701 T HA 0.575 4.927 4.350 0.004 0.000 0.285 701 T C -2.581 172.152 174.700 0.054 0.000 1.021 701 T CA -2.162 59.941 62.100 0.004 0.000 1.042 701 T CB 1.516 70.391 68.868 0.012 0.000 1.037 701 T HN 0.207 nan 8.240 nan 0.000 0.481 702 P HA 0.311 nan 4.420 nan 0.000 0.269 702 P C -0.547 176.641 177.300 -0.187 0.000 1.217 702 P CA -0.215 62.825 63.100 -0.101 0.000 0.783 702 P CB 0.468 32.092 31.700 -0.127 0.000 0.898 703 S N 0.181 115.713 115.700 -0.281 0.000 2.570 703 S HA 0.639 5.111 4.470 0.004 0.000 0.270 703 S C -1.276 173.039 174.600 -0.475 0.000 1.149 703 S CA -0.849 57.162 58.200 -0.315 0.000 0.837 703 S CB 0.687 63.790 63.200 -0.160 0.000 1.124 703 S HN 0.127 nan 8.310 nan 0.000 0.465 704 F N 1.431 121.283 119.950 -0.163 0.000 2.408 704 F HA 0.597 5.127 4.527 0.004 0.000 0.344 704 F C 0.905 176.578 175.800 -0.211 0.000 1.112 704 F CA -0.225 57.669 58.000 -0.176 0.000 1.096 704 F CB 1.242 40.092 39.000 -0.251 0.000 1.129 704 F HN 0.496 nan 8.300 nan 0.000 0.486 705 E N 2.329 122.541 120.200 0.020 0.000 2.312 705 E HA 0.263 4.616 4.350 0.004 0.000 0.267 705 E C -1.157 175.389 176.600 -0.090 0.000 0.894 705 E CA -0.910 55.422 56.400 -0.114 0.000 0.773 705 E CB 1.963 31.640 29.700 -0.038 0.000 1.241 705 E HN 0.489 nan 8.360 nan 0.000 0.432 706 Y N 0.947 121.263 120.300 0.026 0.000 2.357 706 Y HA 0.097 4.650 4.550 0.004 0.000 0.340 706 Y C 1.095 176.989 175.900 -0.010 0.000 1.260 706 Y CA -0.007 58.096 58.100 0.005 0.000 1.425 706 Y CB 0.789 39.241 38.460 -0.013 0.000 1.326 706 Y HN 0.293 nan 8.280 nan 0.000 0.580 707 Q N 0.630 120.521 119.800 0.152 0.000 2.462 707 Q HA 0.559 4.901 4.340 0.004 0.000 0.285 707 Q C -3.087 172.876 176.000 -0.063 0.000 1.035 707 Q CA -2.505 53.315 55.803 0.028 0.000 0.799 707 Q CB 1.509 30.249 28.738 0.004 0.000 1.452 707 Q HN 0.277 nan 8.270 nan 0.000 0.404 708 P HA 0.092 nan 4.420 nan 0.000 0.269 708 P C -0.895 176.181 177.300 -0.374 0.000 1.215 708 P CA -0.141 62.833 63.100 -0.210 0.000 0.780 708 P CB 0.372 31.961 31.700 -0.185 0.000 0.898 709 D N 2.995 123.059 120.400 -0.561 0.000 2.455 709 D HA -0.013 4.629 4.640 0.004 0.000 0.241 709 D C -1.204 174.404 176.300 -1.153 0.000 1.138 709 D CA -0.854 52.511 54.000 -1.058 0.000 0.877 709 D CB 0.395 40.227 40.800 -1.614 0.000 1.187 709 D HN 0.246 nan 8.370 nan 0.000 0.451 710 P HA -0.126 nan 4.420 nan 0.000 0.220 710 P C 1.357 178.065 177.300 -0.988 0.000 1.148 710 P CA 1.036 63.490 63.100 -1.077 0.000 0.803 710 P CB -0.139 30.627 31.700 -1.557 0.000 0.782 711 W N 0.120 120.961 121.300 -0.765 0.000 2.525 711 W HA 0.091 4.754 4.660 0.004 0.000 0.259 711 W C 1.335 177.864 176.519 0.017 0.000 1.253 711 W CA 0.276 57.483 57.345 -0.230 0.000 1.262 711 W CB -2.080 27.430 29.460 0.083 0.000 1.122 711 W HN -0.167 nan 8.180 nan 0.000 0.607 712 N N 0.504 119.067 118.700 -0.229 0.000 2.354 712 N HA -0.074 4.669 4.740 0.004 0.000 0.179 712 N C 1.624 177.117 175.510 -0.028 0.000 1.021 712 N CA 2.260 55.276 53.050 -0.056 0.000 0.887 712 N CB -0.390 37.994 38.487 -0.171 0.000 0.974 712 N HN 0.500 nan 8.380 nan 0.000 0.437 713 T N -3.618 110.878 114.554 -0.097 0.000 2.964 713 T HA 0.046 4.398 4.350 0.004 0.000 0.249 713 T C 0.663 175.345 174.700 -0.029 0.000 1.000 713 T CA -0.233 61.828 62.100 -0.064 0.000 0.992 713 T CB -0.263 68.538 68.868 -0.110 0.000 1.087 713 T HN 0.112 nan 8.240 nan 0.000 0.489 714 H N 1.831 120.821 119.070 -0.134 0.000 3.034 714 H HA 0.369 4.927 4.556 0.004 0.000 0.324 714 H C -0.462 174.774 175.328 -0.153 0.000 1.015 714 H CA -0.016 55.929 56.048 -0.171 0.000 1.429 714 H CB 0.387 30.024 29.762 -0.208 0.000 1.429 714 H HN 0.052 nan 8.280 nan 0.000 0.585 715 V N 7.505 126.975 119.914 -0.740 0.000 2.372 715 V HA -0.019 4.103 4.120 0.004 0.000 0.261 715 V C -0.170 175.465 176.094 -0.765 0.000 1.055 715 V CA -0.294 61.701 62.300 -0.508 0.000 0.930 715 V CB -0.698 30.948 31.823 -0.294 0.000 1.031 715 V HN 0.736 nan 8.190 nan 0.000 0.479 716 W N 5.200 126.350 121.300 -0.249 0.000 2.210 716 W HA 0.227 4.890 4.660 0.004 0.000 0.330 716 W C 1.395 177.892 176.519 -0.038 0.000 1.334 716 W CA -0.302 57.023 57.345 -0.032 0.000 1.227 716 W CB 0.602 30.122 29.460 0.099 0.000 1.178 716 W HN 0.502 nan 8.180 nan 0.000 0.560 717 K N 2.667 123.207 120.400 0.233 0.000 2.308 717 K HA 0.342 4.664 4.320 0.004 0.000 0.197 717 K C 0.932 177.629 176.600 0.163 0.000 1.049 717 K CA 0.614 56.982 56.287 0.134 0.000 0.991 717 K CB 0.316 32.860 32.500 0.073 0.000 0.836 717 K HN 0.728 nan 8.250 nan 0.000 0.500 718 G N 0.000 108.952 108.800 0.253 0.000 5.446 718 G HA2 0.000 3.963 3.960 0.004 0.000 0.244 718 G HA3 0.000 3.963 3.960 0.004 0.000 0.244 718 G CA 0.000 45.199 45.100 0.165 0.000 0.502 718 G HN 0.000 nan 8.290 nan 0.000 0.925