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 3jt8_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 0.000 175.976 176.300 -0.540 0.000 0.893 299 R CA 0.000 55.775 56.100 -0.541 0.000 0.921 299 R CB 0.000 30.201 30.300 -0.166 0.000 0.687 300 F N 3.297 123.307 119.950 0.100 0.000 2.469 300 F HA 0.576 5.105 4.527 0.004 0.000 0.332 300 F C 0.031 175.885 175.800 0.091 0.000 1.103 300 F CA -0.879 57.195 58.000 0.123 0.000 0.979 300 F CB 1.547 40.586 39.000 0.065 0.000 1.137 300 F HN 0.058 nan 8.300 nan 0.000 0.463 301 L N 3.386 124.759 121.223 0.251 0.000 2.346 301 L HA 0.523 4.865 4.340 0.004 0.000 0.276 301 L C -0.598 176.356 176.870 0.141 0.000 1.006 301 L CA -0.920 53.972 54.840 0.086 0.000 0.817 301 L CB 2.108 44.079 42.059 -0.147 0.000 1.272 301 L HN 0.595 nan 8.230 nan 0.000 0.421 302 K N 2.798 123.255 120.400 0.095 0.000 2.164 302 K HA 0.665 4.987 4.320 0.004 0.000 0.258 302 K C -0.935 175.701 176.600 0.060 0.000 0.951 302 K CA -0.739 55.593 56.287 0.075 0.000 0.844 302 K CB 2.615 35.135 32.500 0.033 0.000 1.099 302 K HN 0.395 nan 8.250 nan 0.000 0.435 303 V N -0.881 119.050 119.914 0.029 0.000 2.680 303 V HA 0.572 4.695 4.120 0.004 0.000 0.309 303 V C -0.728 175.324 176.094 -0.071 0.000 1.052 303 V CA -0.986 61.322 62.300 0.013 0.000 0.908 303 V CB 1.672 33.518 31.823 0.039 0.000 1.001 303 V HN 0.782 nan 8.190 nan 0.000 0.431 304 K N 3.121 123.483 120.400 -0.064 0.000 2.259 304 K HA 0.440 4.762 4.320 0.004 0.000 0.252 304 K C -0.798 175.721 176.600 -0.136 0.000 0.936 304 K CA -0.686 55.475 56.287 -0.210 0.000 0.810 304 K CB 1.767 33.994 32.500 -0.454 0.000 1.143 304 K HN 0.914 nan 8.250 nan 0.000 0.427 305 N N 3.811 122.426 118.700 -0.141 0.000 2.419 305 N HA 0.078 4.821 4.740 0.004 0.000 0.264 305 N C -0.253 175.221 175.510 -0.060 0.000 1.031 305 N CA -0.223 52.833 53.050 0.010 0.000 0.951 305 N CB 0.499 39.009 38.487 0.038 0.000 1.101 305 N HN 0.669 nan 8.380 nan 0.000 0.488 306 W N 1.998 123.373 121.300 0.126 0.000 3.047 306 W HA 0.139 4.801 4.660 0.003 0.000 0.250 306 W C 2.055 178.625 176.519 0.085 0.000 1.314 306 W CA -0.175 57.238 57.345 0.114 0.000 1.540 306 W CB 0.367 29.920 29.460 0.154 0.000 1.127 306 W HN 0.657 nan 8.180 nan 0.000 0.679 307 E N -0.170 120.161 120.200 0.218 0.000 2.140 307 E HA -0.119 4.233 4.350 0.004 0.000 0.191 307 E C 1.904 178.514 176.600 0.015 0.000 0.973 307 E CA 1.738 58.160 56.400 0.036 0.000 0.829 307 E CB 0.126 29.752 29.700 -0.123 0.000 0.781 307 E HN 0.230 nan 8.360 nan 0.000 0.466 308 T N -2.682 111.878 114.554 0.010 0.000 3.014 308 T HA 0.086 4.438 4.350 0.004 0.000 0.250 308 T C 0.381 175.046 174.700 -0.058 0.000 1.060 308 T CA 0.477 62.565 62.100 -0.021 0.000 1.040 308 T CB 0.252 69.109 68.868 -0.018 0.000 0.971 308 T HN 0.015 nan 8.240 nan 0.000 0.497 309 D N 0.215 120.553 120.400 -0.104 0.000 3.059 309 D HA -0.125 4.518 4.640 0.004 0.000 0.213 309 D C -0.120 176.085 176.300 -0.158 0.000 1.144 309 D CA 0.576 54.471 54.000 -0.176 0.000 0.975 309 D CB -2.132 38.583 40.800 -0.142 0.000 1.125 309 D HN 0.464 nan 8.370 nan 0.000 0.412 310 V N 1.116 120.958 119.914 -0.120 0.000 2.493 310 V HA 0.073 4.196 4.120 0.004 0.000 0.292 310 V C 0.944 176.947 176.094 -0.152 0.000 1.016 310 V CA 0.103 62.333 62.300 -0.116 0.000 1.097 310 V CB 1.207 32.976 31.823 -0.090 0.000 0.947 310 V HN -0.025 nan 8.190 nan 0.000 0.479 311 V N 7.421 127.246 119.914 -0.148 0.000 2.435 311 V HA 0.507 4.630 4.120 0.004 0.000 0.290 311 V C 0.002 176.009 176.094 -0.145 0.000 1.030 311 V CA -0.488 61.721 62.300 -0.152 0.000 0.881 311 V CB 1.553 33.296 31.823 -0.134 0.000 0.983 311 V HN 0.624 nan 8.190 nan 0.000 0.445 312 L N 3.372 124.482 121.223 -0.188 0.000 2.333 312 L HA 0.699 5.042 4.340 0.004 0.000 0.269 312 L C -0.026 176.829 176.870 -0.024 0.000 1.010 312 L CA -0.458 54.253 54.840 -0.216 0.000 0.818 312 L CB 2.409 44.055 42.059 -0.688 0.000 1.306 312 L HN 0.512 nan 8.230 nan 0.000 0.430 313 T N 0.123 114.773 114.554 0.159 0.000 2.786 313 T HA 0.206 4.558 4.350 0.004 0.000 0.283 313 T C -0.906 174.035 174.700 0.400 0.000 0.992 313 T CA -0.432 61.811 62.100 0.237 0.000 0.954 313 T CB 1.261 70.191 68.868 0.103 0.000 0.934 313 T HN 0.438 nan 8.240 nan 0.000 0.440 314 D N 2.447 123.086 120.400 0.397 0.000 2.329 314 D HA 0.221 4.863 4.640 0.004 0.000 0.232 314 D C 0.905 177.400 176.300 0.324 0.000 1.088 314 D CA -0.336 53.844 54.000 0.299 0.000 0.835 314 D CB 1.551 42.543 40.800 0.320 0.000 1.078 314 D HN 0.615 nan 8.370 nan 0.000 0.495 315 T N 1.075 115.718 114.554 0.149 0.000 2.971 315 T HA -0.032 4.321 4.350 0.004 0.000 0.252 315 T C 1.875 176.431 174.700 -0.240 0.000 1.022 315 T CA -0.235 61.859 62.100 -0.009 0.000 0.980 315 T CB 0.120 69.025 68.868 0.062 0.000 1.044 315 T HN 0.254 nan 8.240 nan 0.000 0.501 316 L N 3.143 124.281 121.223 -0.141 0.000 2.131 316 L HA -0.111 4.231 4.340 0.004 0.000 0.210 316 L C 2.620 179.293 176.870 -0.329 0.000 1.092 316 L CA 1.878 56.623 54.840 -0.159 0.000 0.759 316 L CB -0.882 41.157 42.059 -0.033 0.000 0.903 316 L HN 0.574 nan 8.230 nan 0.000 0.435 317 H N -1.023 117.707 119.070 -0.568 0.000 2.489 317 H HA -0.178 4.380 4.556 0.005 0.000 0.295 317 H C 1.887 176.924 175.328 -0.486 0.000 1.082 317 H CA 1.619 57.042 56.048 -1.041 0.000 1.295 317 H CB -0.782 28.383 29.762 -0.995 0.000 1.380 317 H HN 0.454 nan 8.280 nan 0.000 0.548 318 L N 0.442 121.136 121.223 -0.881 0.000 2.362 318 L HA -0.082 4.260 4.340 0.004 0.000 0.219 318 L C 1.825 178.531 176.870 -0.274 0.000 1.134 318 L CA 0.863 55.385 54.840 -0.529 0.000 0.807 318 L CB -0.156 41.597 42.059 -0.510 0.000 0.927 318 L HN 0.093 nan 8.230 nan 0.000 0.447 319 K N -0.407 119.855 120.400 -0.231 0.000 2.417 319 K HA 0.142 4.464 4.320 0.004 0.000 0.196 319 K C 0.683 177.248 176.600 -0.059 0.000 1.023 319 K CA 0.075 56.293 56.287 -0.115 0.000 1.122 319 K CB 0.405 32.856 32.500 -0.081 0.000 0.850 319 K HN 0.037 nan 8.250 nan 0.000 0.521 320 S N 1.320 116.973 115.700 -0.078 0.000 2.499 320 S HA 0.131 4.604 4.470 0.004 0.000 0.275 320 S C 1.174 175.777 174.600 0.006 0.000 1.257 320 S CA -0.188 58.016 58.200 0.008 0.000 1.050 320 S CB 0.729 63.949 63.200 0.032 0.000 0.937 320 S HN 0.427 nan 8.310 nan 0.000 0.490 321 T N 3.792 118.362 114.554 0.027 0.000 3.071 321 T HA 0.297 4.650 4.350 0.004 0.000 0.239 321 T C 0.833 175.550 174.700 0.028 0.000 0.997 321 T CA -0.167 61.945 62.100 0.019 0.000 1.134 321 T CB -0.580 68.298 68.868 0.017 0.000 0.928 321 T HN 0.498 nan 8.240 nan 0.000 0.453 322 L N 1.868 123.113 121.223 0.037 0.000 2.482 322 L HA 0.338 4.681 4.340 0.004 0.000 0.273 322 L C 0.554 177.451 176.870 0.045 0.000 1.228 322 L CA -0.217 54.645 54.840 0.036 0.000 0.827 322 L CB 0.144 42.223 42.059 0.032 0.000 1.099 322 L HN 0.292 nan 8.230 nan 0.000 0.494 323 E N -0.667 119.557 120.200 0.040 0.000 2.250 323 E HA 0.194 4.547 4.350 0.004 0.000 0.265 323 E C 0.375 177.004 176.600 0.049 0.000 1.033 323 E CA 0.032 56.458 56.400 0.043 0.000 0.888 323 E CB 1.462 31.183 29.700 0.035 0.000 1.151 323 E HN 0.741 nan 8.360 nan 0.000 0.412 324 T N -2.185 112.401 114.554 0.053 0.000 3.023 324 T HA 0.261 4.613 4.350 0.004 0.000 0.249 324 T C 1.355 176.084 174.700 0.049 0.000 1.050 324 T CA 0.473 62.606 62.100 0.056 0.000 1.088 324 T CB 0.349 69.256 68.868 0.065 0.000 0.946 324 T HN 0.752 nan 8.240 nan 0.000 0.480 325 G N 0.499 109.326 108.800 0.044 0.000 2.284 325 G HA2 -0.220 3.743 3.960 0.004 0.000 0.216 325 G HA3 -0.220 3.743 3.960 0.004 0.000 0.216 325 G C 0.305 175.230 174.900 0.041 0.000 1.009 325 G CA -0.244 44.881 45.100 0.042 0.000 0.625 325 G HN 0.752 nan 8.290 nan 0.000 0.501 326 C N 1.996 121.320 119.300 0.041 0.000 2.520 326 C HA 0.828 5.291 4.460 0.004 0.000 0.376 326 C C 1.135 176.144 174.990 0.032 0.000 1.268 326 C CA 0.638 59.677 59.018 0.035 0.000 2.414 326 C CB 0.788 28.547 27.740 0.031 0.000 2.521 326 C HN 0.993 nan 8.230 nan 0.000 0.618 327 T N -1.268 113.304 114.554 0.030 0.000 2.742 327 T HA 0.391 4.744 4.350 0.004 0.000 0.282 327 T C 0.342 175.030 174.700 -0.020 0.000 1.025 327 T CA -0.489 61.626 62.100 0.025 0.000 1.020 327 T CB 0.958 69.866 68.868 0.068 0.000 1.317 327 T HN 0.524 nan 8.240 nan 0.000 0.538 328 E N -0.558 119.593 120.200 -0.081 0.000 2.338 328 E HA 0.018 4.370 4.350 0.004 0.000 0.197 328 E C 1.036 177.425 176.600 -0.352 0.000 1.007 328 E CA 1.124 57.380 56.400 -0.239 0.000 0.849 328 E CB -0.235 29.254 29.700 -0.351 0.000 0.774 328 E HN 0.740 nan 8.360 nan 0.000 0.506 329 H N -1.582 117.491 119.070 0.005 0.000 2.874 329 H HA 0.420 4.978 4.556 0.004 0.000 0.264 329 H C -0.262 175.069 175.328 0.004 0.000 1.007 329 H CA -0.130 55.919 56.048 0.003 0.000 1.207 329 H CB 1.276 31.040 29.762 0.004 0.000 1.487 329 H HN -0.021 nan 8.280 nan 0.000 0.505 330 I N 0.371 120.993 120.570 0.087 0.000 2.692 330 I HA 0.255 4.428 4.170 0.004 0.000 0.293 330 I C -1.409 174.728 176.117 0.032 0.000 1.200 330 I CA -0.986 60.347 61.300 0.056 0.000 1.036 330 I CB 1.670 39.706 38.000 0.059 0.000 1.258 330 I HN 0.117 nan 8.210 nan 0.000 0.421 331 C N 7.791 127.105 119.300 0.022 0.000 2.281 331 C HA 0.545 5.007 4.460 0.004 0.000 0.325 331 C C 0.713 175.720 174.990 0.028 0.000 1.282 331 C CA -0.563 58.466 59.018 0.019 0.000 1.640 331 C CB 0.571 28.314 27.740 0.004 0.000 2.288 331 C HN 0.822 nan 8.230 nan 0.000 0.507 332 M N 4.905 124.527 119.600 0.037 0.000 2.655 332 M HA 0.192 4.674 4.480 0.004 0.000 0.311 332 M C 1.770 178.106 176.300 0.059 0.000 1.229 332 M CA 0.098 55.425 55.300 0.045 0.000 0.972 332 M CB -0.114 32.513 32.600 0.045 0.000 1.366 332 M HN 1.013 nan 8.290 nan 0.000 0.500 333 G N 1.286 110.120 108.800 0.058 0.000 2.479 333 G HA2 -0.207 3.756 3.960 0.004 0.000 0.220 333 G HA3 -0.207 3.756 3.960 0.004 0.000 0.220 333 G C 1.451 176.422 174.900 0.118 0.000 1.115 333 G CA 1.464 46.612 45.100 0.080 0.000 0.757 333 G HN 0.590 nan 8.290 nan 0.000 0.560 334 S N -0.509 115.253 115.700 0.103 0.000 2.539 334 S HA 0.351 4.824 4.470 0.004 0.000 0.221 334 S C 0.663 175.340 174.600 0.128 0.000 0.987 334 S CA -0.619 57.660 58.200 0.130 0.000 0.929 334 S CB 0.215 63.473 63.200 0.098 0.000 0.832 334 S HN 0.002 nan 8.310 nan 0.000 0.492 335 I N 2.710 123.343 120.570 0.104 0.000 2.533 335 I HA 0.186 4.358 4.170 0.004 0.000 0.284 335 I C 1.458 177.643 176.117 0.112 0.000 1.109 335 I CA -0.029 61.324 61.300 0.088 0.000 1.412 335 I CB 0.412 38.449 38.000 0.061 0.000 1.396 335 I HN 0.331 nan 8.210 nan 0.000 0.543 336 M N 7.282 126.948 119.600 0.109 0.000 2.099 336 M HA -0.026 4.457 4.480 0.004 0.000 0.262 336 M C 0.244 176.549 176.300 0.009 0.000 1.067 336 M CA 2.038 57.414 55.300 0.128 0.000 1.124 336 M CB 0.183 32.848 32.600 0.108 0.000 1.353 336 M HN 0.467 nan 8.290 nan 0.000 0.410 337 L N 1.594 122.795 121.223 -0.036 0.000 2.384 337 L HA 0.470 4.812 4.340 0.004 0.000 0.261 337 L C -2.193 174.681 176.870 0.007 0.000 1.024 337 L CA -1.838 52.967 54.840 -0.060 0.000 0.899 337 L CB 0.110 42.081 42.059 -0.147 0.000 1.243 337 L HN 0.145 nan 8.230 nan 0.000 0.449 349 R N 3.207 123.708 120.500 0.002 0.000 2.536 349 R HA 0.718 5.061 4.340 0.004 0.000 0.279 349 R C -0.108 176.205 176.300 0.022 0.000 1.001 349 R CA -0.413 55.695 56.100 0.012 0.000 1.027 349 R CB 1.846 32.155 30.300 0.015 0.000 1.096 349 R HN 0.816 nan 8.270 nan 0.000 0.502 350 T N 2.113 116.683 114.554 0.026 0.000 2.899 350 T HA 0.079 4.431 4.350 0.004 0.000 0.295 350 T C 1.206 175.933 174.700 0.045 0.000 1.033 350 T CA -0.518 61.600 62.100 0.030 0.000 1.084 350 T CB 0.981 69.864 68.868 0.026 0.000 0.979 350 T HN 0.444 nan 8.240 nan 0.000 0.532 351 K N 1.168 121.595 120.400 0.045 0.000 2.113 351 K HA -0.211 4.112 4.320 0.004 0.000 0.208 351 K C 1.856 178.501 176.600 0.075 0.000 1.047 351 K CA 1.779 58.103 56.287 0.061 0.000 0.928 351 K CB -0.175 32.347 32.500 0.037 0.000 0.716 351 K HN 0.665 nan 8.250 nan 0.000 0.446 352 D N 1.659 122.091 120.400 0.054 0.000 2.104 352 D HA -0.214 4.428 4.640 0.004 0.000 0.194 352 D C 2.131 178.473 176.300 0.070 0.000 0.994 352 D CA 1.751 55.785 54.000 0.056 0.000 0.830 352 D CB 0.062 40.884 40.800 0.036 0.000 0.959 352 D HN 0.350 nan 8.370 nan 0.000 0.452 353 Q N -0.618 119.217 119.800 0.059 0.000 2.331 353 Q HA -0.056 4.286 4.340 0.004 0.000 0.203 353 Q C 2.181 178.221 176.000 0.066 0.000 0.944 353 Q CA 0.385 56.220 55.803 0.054 0.000 0.892 353 Q CB -0.251 28.510 28.738 0.037 0.000 0.983 353 Q HN 0.346 nan 8.270 nan 0.000 0.482 354 L N 0.403 121.680 121.223 0.090 0.000 2.044 354 L HA 0.002 4.345 4.340 0.004 0.000 0.205 354 L C 2.149 179.090 176.870 0.119 0.000 1.075 354 L CA 1.451 56.359 54.840 0.113 0.000 0.747 354 L CB -0.727 41.416 42.059 0.140 0.000 0.903 354 L HN 0.171 nan 8.230 nan 0.000 0.435 355 F N 1.413 121.365 119.950 0.003 0.000 2.134 355 F HA -0.053 4.477 4.527 0.004 0.000 0.299 355 F C -0.583 175.209 175.800 -0.013 0.000 1.097 355 F CA 1.103 59.082 58.000 -0.034 0.000 1.264 355 F CB -1.574 37.397 39.000 -0.048 0.000 1.001 355 F HN 0.154 nan 8.300 nan 0.000 0.479 356 P HA -0.212 nan 4.420 nan 0.000 0.216 356 P C 2.148 179.371 177.300 -0.129 0.000 1.153 356 P CA 1.824 64.854 63.100 -0.117 0.000 0.858 356 P CB -0.247 31.454 31.700 0.002 0.000 0.789 357 L N -0.949 120.242 121.223 -0.054 0.000 2.083 357 L HA -0.137 4.206 4.340 0.004 0.000 0.209 357 L C 2.691 179.571 176.870 0.015 0.000 1.083 357 L CA 1.546 56.387 54.840 0.001 0.000 0.752 357 L CB -1.212 40.868 42.059 0.034 0.000 0.899 357 L HN -0.059 nan 8.230 nan 0.000 0.433 358 A N 0.193 122.970 122.820 -0.072 0.000 1.877 358 A HA -0.252 4.071 4.320 0.004 0.000 0.216 358 A C 2.409 179.903 177.584 -0.151 0.000 1.186 358 A CA 1.960 53.941 52.037 -0.094 0.000 0.620 358 A CB -0.445 18.300 19.000 -0.425 0.000 0.822 358 A HN 0.314 nan 8.150 nan 0.000 0.443 359 K N 0.116 120.247 120.400 -0.449 0.000 2.032 359 K HA -0.223 4.100 4.320 0.004 0.000 0.209 359 K C 1.935 178.480 176.600 -0.091 0.000 1.048 359 K CA 1.802 57.855 56.287 -0.391 0.000 0.927 359 K CB -0.243 31.893 32.500 -0.608 0.000 0.712 359 K HN 0.700 nan 8.250 nan 0.000 0.441 360 E N -0.042 120.137 120.200 -0.035 0.000 2.085 360 E HA -0.232 4.120 4.350 0.004 0.000 0.194 360 E C 2.001 178.666 176.600 0.109 0.000 0.994 360 E CA 1.349 57.778 56.400 0.049 0.000 0.801 360 E CB -0.473 29.260 29.700 0.056 0.000 0.743 360 E HN 0.337 nan 8.360 nan 0.000 0.453 361 F N 2.076 122.041 119.950 0.025 0.000 2.102 361 F HA -0.141 4.388 4.527 0.004 0.000 0.298 361 F C 1.955 177.819 175.800 0.105 0.000 1.105 361 F CA 1.406 59.452 58.000 0.077 0.000 1.239 361 F CB -0.155 38.902 39.000 0.095 0.000 0.991 361 F HN -0.117 nan 8.300 nan 0.000 0.474 362 L N -0.170 120.997 121.223 -0.093 0.000 2.093 362 L HA -0.169 4.174 4.340 0.004 0.000 0.208 362 L C 2.132 179.015 176.870 0.022 0.000 1.085 362 L CA 1.129 55.936 54.840 -0.054 0.000 0.755 362 L CB -0.872 41.281 42.059 0.157 0.000 0.904 362 L HN 0.061 nan 8.230 nan 0.000 0.435 363 D N 0.047 120.496 120.400 0.081 0.000 2.123 363 D HA -0.203 4.439 4.640 0.004 0.000 0.196 363 D C 2.305 178.630 176.300 0.042 0.000 0.992 363 D CA 1.205 55.304 54.000 0.164 0.000 0.833 363 D CB -0.118 40.860 40.800 0.296 0.000 0.954 363 D HN 0.376 nan 8.370 nan 0.000 0.455 364 Q N -0.863 118.898 119.800 -0.064 0.000 2.050 364 Q HA -0.185 4.158 4.340 0.004 0.000 0.202 364 Q C 2.070 177.856 176.000 -0.357 0.000 0.980 364 Q CA 1.109 56.834 55.803 -0.131 0.000 0.840 364 Q CB -0.235 28.475 28.738 -0.048 0.000 0.898 364 Q HN 0.395 nan 8.270 nan 0.000 0.424 365 Y N -0.059 119.782 120.300 -0.765 0.000 2.114 365 Y HA -0.298 4.255 4.550 0.004 0.000 0.284 365 Y C 1.720 177.137 175.900 -0.805 0.000 1.143 365 Y CA 1.599 58.980 58.100 -1.198 0.000 1.135 365 Y CB -0.466 37.230 38.460 -1.272 0.000 0.980 365 Y HN 0.083 nan 8.280 nan 0.000 0.499 366 Y N -0.111 119.794 120.300 -0.658 0.000 2.224 366 Y HA -0.229 4.323 4.550 0.004 0.000 0.289 366 Y C 2.818 178.467 175.900 -0.417 0.000 1.146 366 Y CA 1.792 59.506 58.100 -0.643 0.000 1.182 366 Y CB -0.611 37.319 38.460 -0.883 0.000 0.983 366 Y HN 0.106 nan 8.280 nan 0.000 0.524 367 S N -0.490 115.126 115.700 -0.141 0.000 2.356 367 S HA -0.251 4.221 4.470 0.004 0.000 0.223 367 S C 2.318 176.801 174.600 -0.195 0.000 1.032 367 S CA 1.465 59.602 58.200 -0.106 0.000 1.005 367 S CB -0.737 62.395 63.200 -0.114 0.000 0.867 367 S HN 0.669 nan 8.310 nan 0.000 0.449 368 S N 2.780 118.300 115.700 -0.300 0.000 2.374 368 S HA -0.159 4.314 4.470 0.004 0.000 0.227 368 S C 1.728 176.173 174.600 -0.257 0.000 1.037 368 S CA 1.511 59.578 58.200 -0.221 0.000 1.024 368 S CB -0.966 62.127 63.200 -0.179 0.000 0.861 368 S HN 0.729 nan 8.310 nan 0.000 0.456 369 I N -1.979 118.314 120.570 -0.461 0.000 3.749 369 I HA 0.413 4.586 4.170 0.004 0.000 0.314 369 I C 0.079 176.073 176.117 -0.204 0.000 1.267 369 I CA -0.444 60.638 61.300 -0.364 0.000 1.169 369 I CB -0.743 36.924 38.000 -0.554 0.000 1.009 369 I HN 0.035 nan 8.210 nan 0.000 0.444 370 K N 1.398 121.713 120.400 -0.143 0.000 3.096 370 K HA -0.140 4.182 4.320 0.004 0.000 0.266 370 K C 0.062 176.655 176.600 -0.011 0.000 1.043 370 K CA 0.451 56.704 56.287 -0.056 0.000 0.758 370 K CB -1.068 31.407 32.500 -0.042 0.000 1.260 370 K HN 0.428 nan 8.250 nan 0.000 0.481 371 R N -0.062 120.445 120.500 0.011 0.000 2.642 371 R HA 0.161 4.504 4.340 0.004 0.000 0.435 371 R C -0.403 175.986 176.300 0.150 0.000 1.046 371 R CA -0.434 55.725 56.100 0.097 0.000 1.103 371 R CB 0.014 30.406 30.300 0.154 0.000 1.425 371 R HN 0.223 nan 8.270 nan 0.000 0.586 372 F N 1.380 121.324 119.950 -0.010 0.000 2.543 372 F HA 0.274 4.804 4.527 0.004 0.000 0.375 372 F C 1.421 177.308 175.800 0.146 0.000 1.075 372 F CA 1.712 59.728 58.000 0.026 0.000 1.225 372 F CB 0.704 39.693 39.000 -0.018 0.000 1.099 372 F HN 0.541 nan 8.300 nan 0.000 0.561 373 G N 3.224 111.912 108.800 -0.186 0.000 2.159 373 G HA2 -0.289 3.674 3.960 0.004 0.000 0.256 373 G HA3 -0.289 3.674 3.960 0.004 0.000 0.256 373 G C 0.243 175.074 174.900 -0.115 0.000 0.977 373 G CA 0.294 45.242 45.100 -0.253 0.000 0.652 373 G HN 1.166 nan 8.290 nan 0.000 0.531 374 S N -0.580 115.097 115.700 -0.039 0.000 2.600 374 S HA 0.486 4.959 4.470 0.004 0.000 0.265 374 S C 1.401 175.946 174.600 -0.091 0.000 1.325 374 S CA 0.566 58.748 58.200 -0.030 0.000 1.002 374 S CB 1.806 65.025 63.200 0.031 0.000 0.921 374 S HN 0.475 nan 8.310 nan 0.000 0.554 375 K N 1.006 121.368 120.400 -0.063 0.000 2.044 375 K HA -0.204 4.119 4.320 0.004 0.000 0.210 375 K C 2.250 178.800 176.600 -0.083 0.000 1.049 375 K CA 1.580 57.823 56.287 -0.074 0.000 0.927 375 K CB -0.913 31.564 32.500 -0.039 0.000 0.713 375 K HN 0.794 nan 8.250 nan 0.000 0.443 376 A N 0.304 123.103 122.820 -0.036 0.000 1.933 376 A HA -0.230 4.092 4.320 0.004 0.000 0.218 376 A C 2.045 179.517 177.584 -0.186 0.000 1.175 376 A CA 1.788 53.823 52.037 -0.003 0.000 0.628 376 A CB -0.884 18.199 19.000 0.139 0.000 0.814 376 A HN 0.633 nan 8.150 nan 0.000 0.444 377 H N -1.394 117.321 119.070 -0.591 0.000 2.326 377 H HA -0.097 4.462 4.556 0.004 0.000 0.301 377 H C 1.949 176.904 175.328 -0.622 0.000 1.081 377 H CA 1.475 56.813 56.048 -1.183 0.000 1.334 377 H CB -0.052 29.129 29.762 -0.967 0.000 1.385 377 H HN 0.317 nan 8.280 nan 0.000 0.504 378 M N 0.814 120.138 119.600 -0.460 0.000 2.229 378 M HA -0.123 4.360 4.480 0.004 0.000 0.264 378 M C 1.454 177.616 176.300 -0.230 0.000 1.063 378 M CA 1.030 56.092 55.300 -0.397 0.000 1.114 378 M CB -0.648 31.773 32.600 -0.298 0.000 1.387 378 M HN 0.317 nan 8.290 nan 0.000 0.420 379 D N -0.312 119.989 120.400 -0.165 0.000 2.149 379 D HA -0.115 4.528 4.640 0.004 0.000 0.201 379 D C 2.115 178.380 176.300 -0.058 0.000 0.972 379 D CA 0.921 54.869 54.000 -0.088 0.000 0.835 379 D CB -0.170 40.600 40.800 -0.049 0.000 0.966 379 D HN 0.124 nan 8.370 nan 0.000 0.476 380 R N 0.770 121.231 120.500 -0.065 0.000 2.066 380 R HA 0.007 4.350 4.340 0.004 0.000 0.232 380 R C 2.267 178.575 176.300 0.013 0.000 1.131 380 R CA 0.885 56.993 56.100 0.013 0.000 0.955 380 R CB -0.829 29.528 30.300 0.095 0.000 0.851 380 R HN 0.155 nan 8.270 nan 0.000 0.432 381 L N 0.350 121.547 121.223 -0.042 0.000 1.971 381 L HA -0.250 4.093 4.340 0.004 0.000 0.215 381 L C 2.572 179.486 176.870 0.073 0.000 1.072 381 L CA 2.272 57.125 54.840 0.022 0.000 0.758 381 L CB -0.727 41.288 42.059 -0.073 0.000 0.889 381 L HN 0.434 nan 8.230 nan 0.000 0.433 382 E N 0.108 120.297 120.200 -0.018 0.000 2.058 382 E HA -0.306 4.047 4.350 0.004 0.000 0.194 382 E C 2.112 178.694 176.600 -0.030 0.000 0.997 382 E CA 1.667 58.041 56.400 -0.045 0.000 0.801 382 E CB -0.017 29.643 29.700 -0.067 0.000 0.746 382 E HN 0.438 nan 8.360 nan 0.000 0.450 383 E N -0.149 120.047 120.200 -0.006 0.000 2.085 383 E HA -0.189 4.163 4.350 0.004 0.000 0.194 383 E C 2.105 178.721 176.600 0.028 0.000 0.994 383 E CA 1.428 57.836 56.400 0.013 0.000 0.801 383 E CB 0.120 29.840 29.700 0.033 0.000 0.743 383 E HN 0.163 nan 8.360 nan 0.000 0.453 384 V N 1.904 121.840 119.914 0.037 0.000 2.307 384 V HA -0.277 3.846 4.120 0.004 0.000 0.245 384 V C 2.437 178.544 176.094 0.022 0.000 1.045 384 V CA 2.018 64.316 62.300 -0.003 0.000 1.024 384 V CB -0.876 30.870 31.823 -0.129 0.000 0.651 384 V HN 0.450 nan 8.190 nan 0.000 0.449 385 N N 0.338 119.070 118.700 0.053 0.000 2.021 385 N HA -0.283 4.460 4.740 0.004 0.000 0.198 385 N C 1.946 177.351 175.510 -0.175 0.000 1.041 385 N CA 1.987 54.888 53.050 -0.248 0.000 0.862 385 N CB -0.082 38.091 38.487 -0.524 0.000 1.048 385 N HN 0.476 nan 8.380 nan 0.000 0.427 386 K N 0.566 120.900 120.400 -0.110 0.000 2.097 386 K HA -0.167 4.156 4.320 0.004 0.000 0.206 386 K C 2.055 178.639 176.600 -0.027 0.000 1.049 386 K CA 1.223 57.466 56.287 -0.073 0.000 0.933 386 K CB -0.141 32.328 32.500 -0.051 0.000 0.717 386 K HN 0.359 nan 8.250 nan 0.000 0.442 387 E N 1.053 121.259 120.200 0.009 0.000 2.106 387 E HA -0.172 4.181 4.350 0.004 0.000 0.192 387 E C 1.921 178.560 176.600 0.064 0.000 0.984 387 E CA 0.869 57.300 56.400 0.051 0.000 0.806 387 E CB 0.037 29.798 29.700 0.101 0.000 0.750 387 E HN 0.238 nan 8.360 nan 0.000 0.458 388 I N 1.640 122.247 120.570 0.061 0.000 2.142 388 I HA -0.287 3.885 4.170 0.004 0.000 0.240 388 I C 2.631 178.764 176.117 0.027 0.000 1.078 388 I CA 1.744 63.090 61.300 0.076 0.000 1.343 388 I CB -0.500 37.558 38.000 0.097 0.000 1.046 388 I HN 0.276 nan 8.210 nan 0.000 0.405 389 E N 0.333 120.521 120.200 -0.021 0.000 2.204 389 E HA -0.221 4.131 4.350 0.004 0.000 0.194 389 E C 2.116 178.707 176.600 -0.015 0.000 0.989 389 E CA 1.590 57.971 56.400 -0.032 0.000 0.824 389 E CB -0.210 29.447 29.700 -0.071 0.000 0.756 389 E HN 0.378 nan 8.360 nan 0.000 0.477 390 S N 0.527 116.223 115.700 -0.007 0.000 2.371 390 S HA -0.077 4.395 4.470 0.004 0.000 0.221 390 S C 2.139 176.744 174.600 0.010 0.000 1.036 390 S CA 1.514 59.714 58.200 -0.000 0.000 0.965 390 S CB -0.196 63.005 63.200 0.001 0.000 0.845 390 S HN 0.529 nan 8.310 nan 0.000 0.475 391 T N -3.269 111.299 114.554 0.023 0.000 3.010 391 T HA 0.395 4.748 4.350 0.004 0.000 0.257 391 T C 0.793 175.510 174.700 0.028 0.000 1.020 391 T CA 0.839 62.954 62.100 0.025 0.000 0.938 391 T CB 0.112 69.000 68.868 0.033 0.000 1.049 391 T HN 0.301 nan 8.240 nan 0.000 0.522 392 S N -0.501 115.221 115.700 0.038 0.000 2.765 392 S HA -0.144 4.329 4.470 0.004 0.000 0.266 392 S C 0.304 174.946 174.600 0.069 0.000 1.302 392 S CA 1.423 59.649 58.200 0.043 0.000 1.274 392 S CB -1.817 61.398 63.200 0.024 0.000 1.559 392 S HN 0.991 nan 8.310 nan 0.000 0.658 393 T N -0.864 113.746 114.554 0.093 0.000 2.618 393 T HA 0.744 5.097 4.350 0.004 0.000 0.293 393 T C -1.881 172.971 174.700 0.254 0.000 1.093 393 T CA 0.063 62.239 62.100 0.128 0.000 1.061 393 T CB 1.509 70.386 68.868 0.014 0.000 1.498 393 T HN 0.693 nan 8.240 nan 0.000 0.494 394 Y N -0.740 119.565 120.300 0.007 0.000 2.689 394 Y HA 0.787 5.340 4.550 0.004 0.000 0.333 394 Y C -1.584 174.327 175.900 0.018 0.000 1.208 394 Y CA -1.263 56.853 58.100 0.026 0.000 1.055 394 Y CB 0.981 39.477 38.460 0.060 0.000 1.304 394 Y HN 0.363 nan 8.280 nan 0.000 0.455 395 Q N 2.274 122.093 119.800 0.032 0.000 2.312 395 Q HA 0.477 4.819 4.340 0.004 0.000 0.263 395 Q C -0.993 175.028 176.000 0.035 0.000 0.995 395 Q CA -0.802 54.972 55.803 -0.048 0.000 0.853 395 Q CB 2.857 31.608 28.738 0.021 0.000 1.300 395 Q HN 0.789 nan 8.270 nan 0.000 0.448 396 L N 2.494 123.701 121.223 -0.027 0.000 2.380 396 L HA 0.204 4.547 4.340 0.004 0.000 0.273 396 L C 0.766 177.663 176.870 0.045 0.000 1.138 396 L CA -0.505 54.367 54.840 0.053 0.000 0.832 396 L CB 0.350 42.418 42.059 0.016 0.000 1.124 396 L HN 0.214 nan 8.230 nan 0.000 0.454 397 K N 1.870 122.300 120.400 0.049 0.000 2.336 397 K HA -0.009 4.314 4.320 0.004 0.000 0.262 397 K C 0.533 177.117 176.600 -0.027 0.000 0.992 397 K CA -0.201 56.091 56.287 0.009 0.000 0.927 397 K CB 0.552 33.049 32.500 -0.004 0.000 0.956 397 K HN 0.457 nan 8.250 nan 0.000 0.495 398 D N 0.800 121.185 120.400 -0.024 0.000 2.123 398 D HA -0.154 4.488 4.640 0.004 0.000 0.196 398 D C 1.697 177.974 176.300 -0.038 0.000 0.992 398 D CA 2.109 56.088 54.000 -0.035 0.000 0.833 398 D CB -0.283 40.503 40.800 -0.023 0.000 0.954 398 D HN 0.733 nan 8.370 nan 0.000 0.455 399 T N -0.896 113.633 114.554 -0.041 0.000 2.788 399 T HA -0.148 4.204 4.350 0.004 0.000 0.268 399 T C 1.804 176.446 174.700 -0.097 0.000 1.044 399 T CA 1.190 63.275 62.100 -0.026 0.000 1.139 399 T CB -0.390 68.479 68.868 0.002 0.000 0.867 399 T HN 0.219 nan 8.240 nan 0.000 0.454 400 E N 0.767 120.808 120.200 -0.264 0.000 2.152 400 E HA 0.062 4.415 4.350 0.004 0.000 0.192 400 E C 2.062 178.726 176.600 0.107 0.000 0.983 400 E CA 0.669 56.921 56.400 -0.247 0.000 0.818 400 E CB -0.263 29.345 29.700 -0.154 0.000 0.758 400 E HN 0.319 nan 8.360 nan 0.000 0.467 401 L N 0.983 122.206 121.223 -0.000 0.000 2.017 401 L HA -0.149 4.193 4.340 0.004 0.000 0.208 401 L C 2.011 178.862 176.870 -0.032 0.000 1.073 401 L CA 1.514 56.311 54.840 -0.072 0.000 0.745 401 L CB -0.148 41.822 42.059 -0.149 0.000 0.894 401 L HN 0.098 nan 8.230 nan 0.000 0.432 402 I N -1.667 118.913 120.570 0.017 0.000 2.142 402 I HA -0.348 3.825 4.170 0.004 0.000 0.240 402 I C 2.389 178.609 176.117 0.171 0.000 1.078 402 I CA 1.806 63.136 61.300 0.049 0.000 1.343 402 I CB -0.531 37.494 38.000 0.042 0.000 1.046 402 I HN 0.346 nan 8.210 nan 0.000 0.405 403 Y N 1.646 122.039 120.300 0.155 0.000 2.165 403 Y HA -0.233 4.319 4.550 0.004 0.000 0.286 403 Y C 2.355 178.455 175.900 0.333 0.000 1.155 403 Y CA 1.759 60.035 58.100 0.293 0.000 1.164 403 Y CB -0.680 37.969 38.460 0.314 0.000 0.978 403 Y HN 0.098 nan 8.280 nan 0.000 0.513 404 G N -0.387 108.613 108.800 0.333 0.000 2.402 404 G HA2 -0.206 3.756 3.960 0.004 0.000 0.216 404 G HA3 -0.206 3.756 3.960 0.004 0.000 0.216 404 G C 1.766 176.649 174.900 -0.028 0.000 1.162 404 G CA 0.815 46.019 45.100 0.173 0.000 0.777 404 G HN 0.596 nan 8.290 nan 0.000 0.539 405 A N 0.776 123.569 122.820 -0.044 0.000 1.897 405 A HA 0.081 4.403 4.320 0.004 0.000 0.215 405 A C 2.284 179.907 177.584 0.066 0.000 1.181 405 A CA 1.830 53.822 52.037 -0.073 0.000 0.620 405 A CB -0.312 18.647 19.000 -0.069 0.000 0.821 405 A HN 0.348 nan 8.150 nan 0.000 0.443 406 K N -1.131 119.357 120.400 0.146 0.000 2.032 406 K HA -0.195 4.128 4.320 0.004 0.000 0.209 406 K C 1.951 178.625 176.600 0.123 0.000 1.048 406 K CA 1.894 58.343 56.287 0.269 0.000 0.927 406 K CB -0.342 32.348 32.500 0.317 0.000 0.712 406 K HN 0.633 nan 8.250 nan 0.000 0.441 407 H N -0.156 118.837 119.070 -0.128 0.000 2.423 407 H HA 0.009 4.568 4.556 0.004 0.000 0.297 407 H C 1.879 177.080 175.328 -0.212 0.000 1.075 407 H CA 1.234 57.103 56.048 -0.298 0.000 1.342 407 H CB -0.128 29.356 29.762 -0.463 0.000 1.395 407 H HN 0.272 nan 8.280 nan 0.000 0.530 408 A N 0.369 123.113 122.820 -0.127 0.000 1.933 408 A HA -0.204 4.119 4.320 0.004 0.000 0.218 408 A C 2.050 179.637 177.584 0.006 0.000 1.175 408 A CA 1.468 53.328 52.037 -0.295 0.000 0.628 408 A CB -0.893 17.562 19.000 -0.907 0.000 0.814 408 A HN 0.592 nan 8.150 nan 0.000 0.444 409 W N 0.803 122.088 121.300 -0.026 0.000 2.378 409 W HA -0.103 4.559 4.660 0.004 0.000 0.313 409 W C 2.349 178.831 176.519 -0.062 0.000 1.197 409 W CA 1.446 58.824 57.345 0.055 0.000 1.304 409 W CB -0.875 28.622 29.460 0.062 0.000 1.148 409 W HN 0.355 nan 8.180 nan 0.000 0.494 410 R N 0.276 120.683 120.500 -0.155 0.000 2.133 410 R HA -0.236 4.106 4.340 0.004 0.000 0.247 410 R C 1.548 177.668 176.300 -0.299 0.000 1.151 410 R CA 2.040 57.807 56.100 -0.555 0.000 0.971 410 R CB -0.583 28.964 30.300 -1.254 0.000 0.866 410 R HN 0.134 nan 8.270 nan 0.000 0.447 411 N N -0.082 118.510 118.700 -0.181 0.000 2.461 411 N HA 0.025 4.768 4.740 0.004 0.000 0.188 411 N C -0.478 175.001 175.510 -0.050 0.000 1.134 411 N CA 0.643 53.622 53.050 -0.118 0.000 0.878 411 N CB 0.538 38.966 38.487 -0.098 0.000 0.972 411 N HN 0.173 nan 8.380 nan 0.000 0.456 412 A N 0.946 123.789 122.820 0.038 0.000 2.544 412 A HA 0.202 4.525 4.320 0.004 0.000 0.301 412 A C 1.401 178.998 177.584 0.022 0.000 1.368 412 A CA -0.280 51.792 52.037 0.059 0.000 1.045 412 A CB -0.133 18.962 19.000 0.159 0.000 1.129 412 A HN 0.261 nan 8.150 nan 0.000 0.540 413 S N 2.767 118.442 115.700 -0.042 0.000 2.447 413 S HA -0.151 4.322 4.470 0.004 0.000 0.233 413 S C 1.451 176.035 174.600 -0.027 0.000 1.006 413 S CA 1.040 59.217 58.200 -0.039 0.000 0.957 413 S CB -0.219 62.925 63.200 -0.092 0.000 0.773 413 S HN 0.750 nan 8.310 nan 0.000 0.507 414 R N -0.263 120.190 120.500 -0.078 0.000 2.310 414 R HA 0.251 4.594 4.340 0.004 0.000 0.202 414 R C 0.194 176.528 176.300 0.057 0.000 0.933 414 R CA 0.069 56.136 56.100 -0.054 0.000 1.054 414 R CB -0.206 29.846 30.300 -0.412 0.000 0.985 414 R HN 0.443 nan 8.270 nan 0.000 0.489 415 C N 0.288 119.611 119.300 0.038 0.000 2.255 415 C HA 0.246 4.708 4.460 0.004 0.000 0.326 415 C C 1.857 176.842 174.990 -0.010 0.000 1.258 415 C CA -0.726 58.340 59.018 0.079 0.000 1.676 415 C CB 0.660 28.517 27.740 0.195 0.000 2.314 415 C HN 0.264 nan 8.230 nan 0.000 0.509 416 V N 5.876 125.738 119.914 -0.087 0.000 3.306 416 V HA 0.166 4.288 4.120 0.004 0.000 0.264 416 V C 1.895 178.031 176.094 0.071 0.000 1.149 416 V CA 2.247 64.405 62.300 -0.236 0.000 1.143 416 V CB -0.124 31.569 31.823 -0.216 0.000 0.767 416 V HN 1.086 nan 8.190 nan 0.000 0.476 417 G N -0.861 108.016 108.800 0.129 0.000 3.233 417 G HA2 -0.003 3.960 3.960 0.004 0.000 0.227 417 G HA3 -0.003 3.960 3.960 0.004 0.000 0.227 417 G C 1.346 176.307 174.900 0.102 0.000 1.175 417 G CA -0.278 44.908 45.100 0.143 0.000 0.781 417 G HN 0.425 nan 8.290 nan 0.000 0.542 418 R N -0.229 120.292 120.500 0.035 0.000 2.285 418 R HA 0.138 4.481 4.340 0.004 0.000 0.213 418 R C 2.099 177.914 176.300 -0.808 0.000 1.068 418 R CA 0.097 55.961 56.100 -0.393 0.000 1.004 418 R CB -0.200 30.001 30.300 -0.164 0.000 0.873 418 R HN 0.442 nan 8.270 nan 0.000 0.467 419 I N 1.068 121.246 120.570 -0.652 0.000 2.399 419 I HA -0.312 3.861 4.170 0.004 0.000 0.254 419 I C 1.350 177.251 176.117 -0.361 0.000 1.146 419 I CA 1.449 62.446 61.300 -0.505 0.000 1.412 419 I CB 0.150 38.082 38.000 -0.113 0.000 1.076 419 I HN 0.219 nan 8.210 nan 0.000 0.432 420 Q N 0.429 119.987 119.800 -0.404 0.000 2.403 420 Q HA -0.107 4.235 4.340 0.004 0.000 0.203 420 Q C 1.622 177.110 176.000 -0.854 0.000 0.932 420 Q CA 0.528 56.092 55.803 -0.397 0.000 0.945 420 Q CB -0.205 28.483 28.738 -0.084 0.000 1.045 420 Q HN 0.805 nan 8.270 nan 0.000 0.511 421 W N 1.104 121.652 121.300 -1.254 0.000 2.325 421 W HA -0.210 4.453 4.660 0.004 0.000 0.299 421 W C 1.377 177.547 176.519 -0.581 0.000 1.215 421 W CA 1.531 57.983 57.345 -1.488 0.000 1.244 421 W CB -1.219 27.585 29.460 -1.094 0.000 1.140 421 W HN 0.170 nan 8.180 nan 0.000 0.523 422 S N 0.854 115.683 115.700 -1.452 0.000 2.515 422 S HA -0.006 4.466 4.470 0.004 0.000 0.231 422 S C 0.644 174.963 174.600 -0.468 0.000 0.987 422 S CA 0.391 57.869 58.200 -1.203 0.000 0.936 422 S CB -0.434 61.889 63.200 -1.461 0.000 0.766 422 S HN 0.236 nan 8.310 nan 0.000 0.528 423 K N 1.353 121.583 120.400 -0.283 0.000 2.357 423 K HA 0.535 4.858 4.320 0.004 0.000 0.251 423 K C -1.373 175.321 176.600 0.156 0.000 1.069 423 K CA -0.351 55.907 56.287 -0.049 0.000 0.994 423 K CB 1.108 33.606 32.500 -0.003 0.000 1.411 423 K HN 0.213 nan 8.250 nan 0.000 0.450 424 L N 1.948 123.248 121.223 0.129 0.000 2.438 424 L HA 0.332 4.675 4.340 0.004 0.000 0.270 424 L C -1.356 175.508 176.870 -0.010 0.000 0.972 424 L CA -0.584 54.357 54.840 0.169 0.000 0.831 424 L CB 1.986 44.211 42.059 0.276 0.000 1.273 424 L HN 0.342 nan 8.230 nan 0.000 0.405 425 Q N 3.183 122.927 119.800 -0.093 0.000 2.294 425 Q HA 0.541 4.884 4.340 0.004 0.000 0.257 425 Q C -1.564 174.112 176.000 -0.541 0.000 0.955 425 Q CA -0.100 55.485 55.803 -0.364 0.000 0.936 425 Q CB 1.207 29.672 28.738 -0.454 0.000 1.188 425 Q HN 0.535 nan 8.270 nan 0.000 0.420 426 V N 6.142 125.741 119.914 -0.525 0.000 2.370 426 V HA 0.412 4.535 4.120 0.004 0.000 0.279 426 V C -0.691 175.067 176.094 -0.561 0.000 1.029 426 V CA -0.535 61.519 62.300 -0.410 0.000 0.870 426 V CB 0.474 32.167 31.823 -0.217 0.000 0.984 426 V HN 0.643 nan 8.190 nan 0.000 0.451 427 F N 2.686 122.509 119.950 -0.211 0.000 2.385 427 F HA 0.366 4.895 4.527 0.004 0.000 0.360 427 F C 0.517 176.162 175.800 -0.259 0.000 1.122 427 F CA -0.914 56.962 58.000 -0.208 0.000 1.090 427 F CB 1.027 39.915 39.000 -0.188 0.000 1.150 427 F HN 0.416 nan 8.300 nan 0.000 0.472 428 D N 3.298 123.670 120.400 -0.046 0.000 2.352 428 D HA 0.326 4.969 4.640 0.004 0.000 0.245 428 D C 0.142 176.279 176.300 -0.272 0.000 1.224 428 D CA 0.116 54.017 54.000 -0.165 0.000 0.879 428 D CB 1.141 41.883 40.800 -0.096 0.000 1.057 428 D HN 0.622 nan 8.370 nan 0.000 0.491 429 A N 4.631 127.111 122.820 -0.566 0.000 2.708 429 A HA 0.158 4.481 4.320 0.004 0.000 0.293 429 A C 1.546 178.838 177.584 -0.488 0.000 1.303 429 A CA -0.400 51.062 52.037 -0.959 0.000 0.949 429 A CB -0.016 17.888 19.000 -1.828 0.000 1.121 429 A HN 0.544 nan 8.150 nan 0.000 0.542 430 R N 0.441 120.785 120.500 -0.261 0.000 2.280 430 R HA -0.063 4.280 4.340 0.004 0.000 0.207 430 R C 0.647 176.901 176.300 -0.077 0.000 1.043 430 R CA 1.126 57.138 56.100 -0.146 0.000 1.006 430 R CB 0.029 30.290 30.300 -0.065 0.000 0.885 430 R HN 0.645 nan 8.270 nan 0.000 0.467 431 D N -0.603 119.785 120.400 -0.019 0.000 2.340 431 D HA -0.059 4.584 4.640 0.004 0.000 0.220 431 D C 0.270 176.654 176.300 0.140 0.000 1.039 431 D CA -0.261 53.780 54.000 0.068 0.000 0.866 431 D CB -0.446 40.415 40.800 0.103 0.000 0.913 431 D HN -0.008 nan 8.370 nan 0.000 0.523 432 C N 1.217 120.597 119.300 0.132 0.000 2.644 432 C HA 0.445 4.907 4.460 0.004 0.000 0.417 432 C C 1.858 177.051 174.990 0.338 0.000 1.304 432 C CA 0.752 59.951 59.018 0.301 0.000 2.035 432 C CB 0.006 27.984 27.740 0.396 0.000 2.673 432 C HN 0.579 nan 8.230 nan 0.000 0.602 433 T N 0.320 115.108 114.554 0.390 0.000 2.969 433 T HA 0.257 4.609 4.350 0.004 0.000 0.258 433 T C 0.355 175.243 174.700 0.314 0.000 0.962 433 T CA 0.625 62.967 62.100 0.404 0.000 0.903 433 T CB -0.105 68.912 68.868 0.249 0.000 1.177 433 T HN 0.872 nan 8.240 nan 0.000 0.511 434 T N -1.730 112.990 114.554 0.277 0.000 2.887 434 T HA 0.813 5.166 4.350 0.004 0.000 0.292 434 T C 1.396 176.193 174.700 0.162 0.000 1.087 434 T CA -0.216 61.991 62.100 0.178 0.000 1.009 434 T CB 1.488 70.475 68.868 0.197 0.000 1.203 434 T HN 0.092 nan 8.240 nan 0.000 0.518 435 A N 0.045 122.938 122.820 0.122 0.000 1.930 435 A HA -0.010 4.312 4.320 0.004 0.000 0.217 435 A C 1.970 179.538 177.584 -0.027 0.000 1.175 435 A CA 1.724 53.814 52.037 0.089 0.000 0.627 435 A CB -1.449 17.662 19.000 0.184 0.000 0.815 435 A HN 1.005 nan 8.150 nan 0.000 0.443 436 H N -0.624 118.493 119.070 0.079 0.000 2.387 436 H HA -0.020 4.539 4.556 0.004 0.000 0.299 436 H C 2.366 177.697 175.328 0.004 0.000 1.090 436 H CA 1.521 57.535 56.048 -0.057 0.000 1.332 436 H CB -0.291 29.530 29.762 0.098 0.000 1.386 436 H HN 0.488 nan 8.280 nan 0.000 0.516 437 G N 0.233 109.163 108.800 0.217 0.000 2.446 437 G HA2 -0.279 3.683 3.960 0.004 0.000 0.217 437 G HA3 -0.279 3.683 3.960 0.004 0.000 0.217 437 G C 1.625 176.715 174.900 0.317 0.000 1.168 437 G CA 1.113 46.361 45.100 0.247 0.000 0.771 437 G HN 0.280 nan 8.290 nan 0.000 0.551 438 M N -0.466 119.274 119.600 0.234 0.000 2.080 438 M HA -0.012 4.471 4.480 0.004 0.000 0.260 438 M C 2.358 178.740 176.300 0.138 0.000 1.068 438 M CA 1.541 56.930 55.300 0.148 0.000 1.109 438 M CB -0.566 31.899 32.600 -0.225 0.000 1.342 438 M HN 0.280 nan 8.290 nan 0.000 0.405 439 F N 1.412 121.201 119.950 -0.269 0.000 2.091 439 F HA -0.335 4.195 4.527 0.004 0.000 0.299 439 F C 2.121 177.832 175.800 -0.149 0.000 1.103 439 F CA 2.205 59.978 58.000 -0.379 0.000 1.228 439 F CB -0.312 38.087 39.000 -1.002 0.000 0.984 439 F HN 0.183 nan 8.300 nan 0.000 0.477 440 N N -0.631 117.948 118.700 -0.201 0.000 2.084 440 N HA -0.256 4.487 4.740 0.004 0.000 0.190 440 N C 1.818 177.185 175.510 -0.238 0.000 1.030 440 N CA 1.995 54.876 53.050 -0.282 0.000 0.849 440 N CB -0.698 37.691 38.487 -0.164 0.000 1.012 440 N HN 0.480 nan 8.380 nan 0.000 0.423 441 Y N 0.230 120.498 120.300 -0.054 0.000 2.207 441 Y HA -0.098 4.455 4.550 0.004 0.000 0.287 441 Y C 2.083 177.942 175.900 -0.068 0.000 1.156 441 Y CA 1.087 59.165 58.100 -0.036 0.000 1.182 441 Y CB -0.065 38.470 38.460 0.125 0.000 0.979 441 Y HN 0.148 nan 8.280 nan 0.000 0.521 442 I N -1.780 118.859 120.570 0.115 0.000 2.353 442 I HA -0.304 3.869 4.170 0.004 0.000 0.248 442 I C 2.236 178.278 176.117 -0.126 0.000 1.119 442 I CA 0.578 61.887 61.300 0.016 0.000 1.417 442 I CB -0.394 37.618 38.000 0.020 0.000 1.078 442 I HN 0.297 nan 8.210 nan 0.000 0.421 443 C N 0.893 120.009 119.300 -0.307 0.000 2.413 443 C HA -0.150 4.312 4.460 0.004 0.000 0.276 443 C C 2.619 177.510 174.990 -0.165 0.000 1.236 443 C CA 0.930 59.764 59.018 -0.306 0.000 1.735 443 C CB -1.398 26.040 27.740 -0.504 0.000 2.031 443 C HN 0.551 nan 8.230 nan 0.000 0.474 444 N N -0.083 118.505 118.700 -0.186 0.000 2.120 444 N HA -0.148 4.595 4.740 0.004 0.000 0.188 444 N C 1.437 176.850 175.510 -0.161 0.000 1.024 444 N CA 1.519 54.453 53.050 -0.194 0.000 0.852 444 N CB -0.881 37.427 38.487 -0.299 0.000 1.003 444 N HN 0.773 nan 8.380 nan 0.000 0.424 445 H N 0.250 119.168 119.070 -0.252 0.000 2.321 445 H HA -0.026 4.532 4.556 0.004 0.000 0.300 445 H C 1.804 177.151 175.328 0.033 0.000 1.087 445 H CA 1.555 57.526 56.048 -0.129 0.000 1.319 445 H CB 0.097 29.828 29.762 -0.051 0.000 1.379 445 H HN -0.086 nan 8.280 nan 0.000 0.501 446 V N 0.922 120.974 119.914 0.230 0.000 2.332 446 V HA -0.251 3.872 4.120 0.004 0.000 0.248 446 V C 2.497 178.666 176.094 0.125 0.000 1.055 446 V CA 2.252 64.644 62.300 0.153 0.000 1.038 446 V CB -0.512 31.318 31.823 0.012 0.000 0.651 446 V HN 0.409 nan 8.190 nan 0.000 0.450 447 K N -1.025 119.419 120.400 0.074 0.000 2.025 447 K HA -0.213 4.110 4.320 0.004 0.000 0.207 447 K C 2.255 178.907 176.600 0.087 0.000 1.049 447 K CA 1.745 58.064 56.287 0.053 0.000 0.933 447 K CB -0.329 32.181 32.500 0.016 0.000 0.714 447 K HN 0.525 nan 8.250 nan 0.000 0.438 448 Y N 0.656 120.967 120.300 0.018 0.000 2.145 448 Y HA -0.222 4.331 4.550 0.004 0.000 0.286 448 Y C 1.947 177.909 175.900 0.103 0.000 1.145 448 Y CA 1.840 59.980 58.100 0.066 0.000 1.148 448 Y CB -0.328 38.197 38.460 0.109 0.000 0.981 448 Y HN 0.143 nan 8.280 nan 0.000 0.507 449 A N -0.860 122.109 122.820 0.248 0.000 1.930 449 A HA -0.128 4.195 4.320 0.004 0.000 0.217 449 A C 2.191 179.833 177.584 0.097 0.000 1.175 449 A CA 2.059 54.214 52.037 0.197 0.000 0.627 449 A CB -1.231 17.955 19.000 0.310 0.000 0.815 449 A HN 0.511 nan 8.150 nan 0.000 0.443 450 T N -0.263 114.345 114.554 0.090 0.000 2.701 450 T HA -0.111 4.242 4.350 0.004 0.000 0.263 450 T C 1.140 175.842 174.700 0.004 0.000 1.040 450 T CA 1.438 63.578 62.100 0.065 0.000 1.147 450 T CB -0.373 68.533 68.868 0.063 0.000 0.865 450 T HN 0.645 nan 8.240 nan 0.000 0.426 451 N N 0.932 119.606 118.700 -0.043 0.000 2.735 451 N HA -0.226 4.516 4.740 0.004 0.000 0.248 451 N C -0.314 175.164 175.510 -0.053 0.000 1.083 451 N CA 0.896 53.893 53.050 -0.088 0.000 0.703 451 N CB -1.546 36.849 38.487 -0.154 0.000 1.005 451 N HN 0.614 nan 8.380 nan 0.000 0.550 452 K N -3.065 117.317 120.400 -0.029 0.000 3.160 452 K HA -0.214 4.109 4.320 0.004 0.000 0.280 452 K C 1.000 177.581 176.600 -0.032 0.000 1.154 452 K CA 1.029 57.300 56.287 -0.027 0.000 0.822 452 K CB -1.809 30.673 32.500 -0.030 0.000 1.239 452 K HN 0.970 nan 8.250 nan 0.000 0.489 453 G N 0.603 109.389 108.800 -0.023 0.000 2.278 453 G HA2 -0.296 3.667 3.960 0.004 0.000 0.210 453 G HA3 -0.296 3.667 3.960 0.004 0.000 0.210 453 G C -0.125 174.754 174.900 -0.036 0.000 1.000 453 G CA 0.088 45.172 45.100 -0.027 0.000 0.635 453 G HN 0.424 nan 8.290 nan 0.000 0.495 454 N N 1.191 119.858 118.700 -0.054 0.000 3.034 454 N HA 0.455 5.197 4.740 0.004 0.000 0.265 454 N C 0.111 175.580 175.510 -0.068 0.000 1.166 454 N CA -0.642 52.358 53.050 -0.085 0.000 1.081 454 N CB -0.072 38.363 38.487 -0.087 0.000 1.378 454 N HN 0.154 nan 8.380 nan 0.000 0.520 455 L N 2.406 123.610 121.223 -0.031 0.000 2.490 455 L HA 0.109 4.452 4.340 0.004 0.000 0.274 455 L C 0.610 177.584 176.870 0.174 0.000 1.201 455 L CA 0.897 55.800 54.840 0.105 0.000 0.869 455 L CB 0.405 42.628 42.059 0.273 0.000 1.123 455 L HN 0.366 nan 8.230 nan 0.000 0.484 456 R N 1.576 122.190 120.500 0.190 0.000 2.534 456 R HA 0.456 4.799 4.340 0.004 0.000 0.301 456 R C -0.563 175.913 176.300 0.295 0.000 0.961 456 R CA -0.704 55.537 56.100 0.235 0.000 0.871 456 R CB 1.628 31.940 30.300 0.020 0.000 1.170 456 R HN 0.572 nan 8.270 nan 0.000 0.446 457 S N 1.486 117.366 115.700 0.300 0.000 2.549 457 S HA 0.412 4.885 4.470 0.004 0.000 0.286 457 S C -0.205 174.454 174.600 0.099 0.000 1.314 457 S CA -0.222 58.049 58.200 0.118 0.000 1.062 457 S CB 1.124 64.359 63.200 0.059 0.000 0.865 457 S HN 0.701 nan 8.310 nan 0.000 0.498 458 A N 2.680 125.510 122.820 0.017 0.000 2.606 458 A HA 0.830 5.153 4.320 0.004 0.000 0.293 458 A C -1.185 176.381 177.584 -0.031 0.000 1.082 458 A CA -0.692 51.297 52.037 -0.080 0.000 0.685 458 A CB 1.212 20.128 19.000 -0.140 0.000 1.284 458 A HN 0.811 nan 8.150 nan 0.000 0.408 459 I N 0.307 120.856 120.570 -0.035 0.000 2.769 459 I HA 0.675 4.848 4.170 0.004 0.000 0.298 459 I C -1.070 175.133 176.117 0.143 0.000 1.128 459 I CA -0.171 61.224 61.300 0.158 0.000 1.031 459 I CB 2.450 40.518 38.000 0.113 0.000 1.235 459 I HN 0.605 nan 8.210 nan 0.000 0.423 460 T N 7.628 122.315 114.554 0.222 0.000 2.807 460 T HA 0.582 4.935 4.350 0.004 0.000 0.279 460 T C -0.423 174.111 174.700 -0.278 0.000 0.993 460 T CA -0.252 61.836 62.100 -0.021 0.000 0.970 460 T CB 1.057 69.928 68.868 0.005 0.000 0.950 460 T HN 0.311 nan 8.240 nan 0.000 0.441 461 I N 3.996 124.292 120.570 -0.457 0.000 2.390 461 I HA 0.391 4.564 4.170 0.004 0.000 0.283 461 I C -0.550 175.261 176.117 -0.511 0.000 1.016 461 I CA -0.665 60.390 61.300 -0.408 0.000 1.151 461 I CB 0.675 38.411 38.000 -0.440 0.000 1.293 461 I HN 0.469 nan 8.210 nan 0.000 0.458 462 F N 6.569 126.450 119.950 -0.115 0.000 2.375 462 F HA 0.418 4.948 4.527 0.004 0.000 0.313 462 F C -1.848 173.824 175.800 -0.214 0.000 1.176 462 F CA -2.229 55.625 58.000 -0.244 0.000 1.142 462 F CB -0.155 38.744 39.000 -0.168 0.000 1.275 462 F HN 0.219 nan 8.300 nan 0.000 0.544 463 P HA 0.001 nan 4.420 nan 0.000 0.266 463 P C -0.965 176.275 177.300 -0.101 0.000 1.195 463 P CA -0.228 62.710 63.100 -0.270 0.000 0.768 463 P CB 0.239 31.606 31.700 -0.556 0.000 0.838 464 Q N 2.895 122.593 119.800 -0.169 0.000 2.524 464 Q HA 0.092 4.435 4.340 0.004 0.000 0.246 464 Q C 0.164 176.047 176.000 -0.194 0.000 1.063 464 Q CA -0.465 55.054 55.803 -0.473 0.000 0.945 464 Q CB 0.605 28.775 28.738 -0.946 0.000 1.292 464 Q HN 0.324 nan 8.270 nan 0.000 0.518 465 R N 0.313 120.701 120.500 -0.186 0.000 2.640 465 R HA -0.021 4.322 4.340 0.004 0.000 0.270 465 R C 0.339 176.597 176.300 -0.070 0.000 1.024 465 R CA 1.143 57.206 56.100 -0.061 0.000 1.085 465 R CB 0.490 30.750 30.300 -0.067 0.000 0.963 465 R HN 0.970 nan 8.270 nan 0.000 0.426 466 T N -0.802 113.752 114.554 0.001 0.000 3.518 466 T HA 0.012 4.365 4.350 0.004 0.000 0.211 466 T C 0.888 175.589 174.700 0.002 0.000 0.940 466 T CA 0.248 62.338 62.100 -0.017 0.000 1.307 466 T CB -0.247 68.606 68.868 -0.025 0.000 1.392 466 T HN 0.708 nan 8.240 nan 0.000 0.382 467 D N 0.803 121.226 120.400 0.039 0.000 2.349 467 D HA 0.304 4.946 4.640 0.004 0.000 0.214 467 D C 1.623 177.962 176.300 0.065 0.000 1.063 467 D CA 0.631 54.662 54.000 0.052 0.000 0.847 467 D CB -0.364 40.475 40.800 0.065 0.000 0.933 467 D HN 0.944 nan 8.370 nan 0.000 0.513 468 G N 0.869 109.712 108.800 0.073 0.000 2.179 468 G HA2 -0.358 3.604 3.960 0.004 0.000 0.260 468 G HA3 -0.358 3.604 3.960 0.004 0.000 0.260 468 G C 0.983 175.913 174.900 0.050 0.000 0.977 468 G CA 0.465 45.595 45.100 0.050 0.000 0.641 468 G HN 0.461 nan 8.290 nan 0.000 0.533 469 K N -0.663 119.798 120.400 0.101 0.000 2.358 469 K HA 0.258 4.581 4.320 0.004 0.000 0.197 469 K C 0.686 177.200 176.600 -0.145 0.000 1.025 469 K CA 0.278 56.567 56.287 0.005 0.000 1.104 469 K CB 0.361 32.875 32.500 0.024 0.000 0.855 469 K HN 0.499 nan 8.250 nan 0.000 0.531 470 H N 0.176 119.257 119.070 0.019 0.000 2.575 470 H HA 0.168 4.726 4.556 0.004 0.000 0.256 470 H C -1.056 174.304 175.328 0.053 0.000 1.162 470 H CA -0.761 55.301 56.048 0.024 0.000 0.969 470 H CB 0.263 30.056 29.762 0.051 0.000 1.796 470 H HN -0.011 nan 8.280 nan 0.000 0.607 471 D N 0.493 120.960 120.400 0.112 0.000 2.455 471 D HA -0.016 4.626 4.640 0.004 0.000 0.241 471 D C -0.085 176.278 176.300 0.106 0.000 1.138 471 D CA 0.416 54.504 54.000 0.148 0.000 0.877 471 D CB 0.388 41.244 40.800 0.092 0.000 1.187 471 D HN 0.112 nan 8.370 nan 0.000 0.451 472 F N 2.823 122.812 119.950 0.065 0.000 2.438 472 F HA 0.304 4.833 4.527 0.004 0.000 0.356 472 F C 1.071 176.902 175.800 0.051 0.000 1.099 472 F CA -0.074 57.950 58.000 0.040 0.000 1.185 472 F CB 0.591 39.620 39.000 0.047 0.000 1.115 472 F HN -0.123 nan 8.300 nan 0.000 0.526 473 R N 2.128 122.724 120.500 0.159 0.000 2.673 473 R HA 0.538 4.881 4.340 0.004 0.000 0.281 473 R C -1.580 174.850 176.300 0.217 0.000 0.991 473 R CA -1.012 55.197 56.100 0.183 0.000 0.896 473 R CB 1.988 32.385 30.300 0.161 0.000 1.201 473 R HN 0.323 nan 8.270 nan 0.000 0.457 474 V N 3.004 123.031 119.914 0.188 0.000 2.364 474 V HA 0.133 4.255 4.120 0.004 0.000 0.272 474 V C 0.423 176.699 176.094 0.304 0.000 1.036 474 V CA -0.436 61.985 62.300 0.200 0.000 0.880 474 V CB 1.037 32.920 31.823 0.100 0.000 0.991 474 V HN 0.733 nan 8.190 nan 0.000 0.460 475 W N 2.247 123.605 121.300 0.097 0.000 2.436 475 W HA 0.009 4.672 4.660 0.004 0.000 0.284 475 W C 1.113 177.712 176.519 0.133 0.000 1.225 475 W CA -0.305 57.188 57.345 0.246 0.000 1.271 475 W CB -0.717 29.010 29.460 0.446 0.000 1.114 475 W HN 0.529 nan 8.180 nan 0.000 0.559 476 N N 0.340 119.091 118.700 0.086 0.000 2.353 476 N HA -0.038 4.705 4.740 0.004 0.000 0.248 476 N C 1.348 176.695 175.510 -0.271 0.000 1.240 476 N CA 1.027 53.784 53.050 -0.488 0.000 0.862 476 N CB 0.546 38.835 38.487 -0.331 0.000 1.086 476 N HN -0.055 nan 8.380 nan 0.000 0.453 477 S N 1.042 116.546 115.700 -0.327 0.000 2.414 477 S HA -0.059 4.414 4.470 0.004 0.000 0.227 477 S C 0.297 174.799 174.600 -0.163 0.000 1.022 477 S CA 0.668 58.777 58.200 -0.152 0.000 0.958 477 S CB 0.036 63.194 63.200 -0.071 0.000 0.797 477 S HN 0.666 nan 8.310 nan 0.000 0.493 478 Q N -0.593 119.084 119.800 -0.205 0.000 2.423 478 Q HA 0.537 4.879 4.340 0.004 0.000 0.278 478 Q C 0.320 176.171 176.000 -0.247 0.000 1.097 478 Q CA -0.567 55.110 55.803 -0.210 0.000 0.809 478 Q CB 1.968 30.622 28.738 -0.141 0.000 1.391 478 Q HN 0.090 nan 8.270 nan 0.000 0.428 479 L N 0.493 121.569 121.223 -0.246 0.000 2.083 479 L HA -0.015 4.327 4.340 0.004 0.000 0.209 479 L C 0.513 177.222 176.870 -0.268 0.000 1.083 479 L CA 1.339 56.046 54.840 -0.222 0.000 0.752 479 L CB -0.063 41.863 42.059 -0.222 0.000 0.899 479 L HN 0.496 nan 8.230 nan 0.000 0.433 480 I N -0.303 120.025 120.570 -0.403 0.000 2.418 480 I HA 0.377 4.550 4.170 0.004 0.000 0.287 480 I C -0.294 175.230 176.117 -0.987 0.000 1.008 480 I CA -0.360 60.550 61.300 -0.649 0.000 1.104 480 I CB 1.666 39.229 38.000 -0.728 0.000 1.264 480 I HN 0.072 nan 8.210 nan 0.000 0.438 481 R N 4.169 124.202 120.500 -0.780 0.000 2.716 481 R HA 0.460 4.802 4.340 0.004 0.000 0.271 481 R C -1.771 174.288 176.300 -0.402 0.000 1.028 481 R CA -0.998 54.745 56.100 -0.596 0.000 0.883 481 R CB 2.508 32.667 30.300 -0.234 0.000 1.250 481 R HN 0.403 nan 8.270 nan 0.000 0.465 482 Y N 0.264 120.582 120.300 0.031 0.000 2.334 482 Y HA 0.479 5.032 4.550 0.004 0.000 0.328 482 Y C 0.821 176.781 175.900 0.100 0.000 1.130 482 Y CA -0.796 57.383 58.100 0.131 0.000 1.163 482 Y CB 1.580 40.220 38.460 0.300 0.000 1.207 482 Y HN 0.618 nan 8.280 nan 0.000 0.471 483 A N 1.727 124.702 122.820 0.258 0.000 2.425 483 A HA 0.541 4.864 4.320 0.004 0.000 0.242 483 A C 0.440 177.925 177.584 -0.165 0.000 1.077 483 A CA 0.309 52.343 52.037 -0.005 0.000 0.781 483 A CB -0.212 18.796 19.000 0.013 0.000 1.020 483 A HN 0.886 nan 8.150 nan 0.000 0.494 484 G N -0.165 108.428 108.800 -0.346 0.000 2.513 484 G HA2 0.587 4.550 3.960 0.004 0.000 0.317 484 G HA3 0.587 4.550 3.960 0.004 0.000 0.317 484 G C -1.392 173.255 174.900 -0.423 0.000 1.277 484 G CA -0.323 44.608 45.100 -0.282 0.000 0.955 484 G HN 0.551 nan 8.290 nan 0.000 0.484 485 Y N 0.723 121.042 120.300 0.031 0.000 2.338 485 Y HA 0.474 5.026 4.550 0.004 0.000 0.333 485 Y C 0.331 176.231 175.900 -0.000 0.000 0.968 485 Y CA -1.083 57.031 58.100 0.022 0.000 1.123 485 Y CB 2.592 41.064 38.460 0.019 0.000 1.165 485 Y HN 0.466 nan 8.280 nan 0.000 0.452 486 K N 3.331 123.807 120.400 0.127 0.000 2.297 486 K HA 0.251 4.574 4.320 0.004 0.000 0.286 486 K C -0.450 176.190 176.600 0.067 0.000 1.053 486 K CA -0.294 56.035 56.287 0.071 0.000 0.940 486 K CB 0.594 33.118 32.500 0.040 0.000 1.019 486 K HN 0.546 nan 8.250 nan 0.000 0.475 487 Q N 4.209 124.035 119.800 0.044 0.000 2.221 487 Q HA 0.206 4.549 4.340 0.004 0.000 0.242 487 Q C -1.758 174.249 176.000 0.012 0.000 0.940 487 Q CA -2.005 53.812 55.803 0.023 0.000 0.896 487 Q CB 0.714 29.459 28.738 0.012 0.000 1.226 487 Q HN 0.481 nan 8.270 nan 0.000 0.463 488 P HA -0.163 nan 4.420 nan 0.000 0.219 488 P C 0.476 177.776 177.300 -0.001 0.000 1.146 488 P CA 1.345 64.444 63.100 -0.001 0.000 0.808 488 P CB 0.154 31.850 31.700 -0.008 0.000 0.779 489 D N -1.796 118.603 120.400 -0.001 0.000 2.336 489 D HA 0.071 4.714 4.640 0.004 0.000 0.229 489 D C 1.452 177.753 176.300 0.003 0.000 1.061 489 D CA 0.577 54.576 54.000 -0.001 0.000 0.875 489 D CB -0.880 39.917 40.800 -0.004 0.000 0.904 489 D HN 0.225 nan 8.370 nan 0.000 0.525 490 G N 0.162 108.965 108.800 0.006 0.000 2.225 490 G HA2 -0.315 3.648 3.960 0.004 0.000 0.254 490 G HA3 -0.315 3.648 3.960 0.004 0.000 0.254 490 G C 0.500 175.405 174.900 0.010 0.000 0.988 490 G CA 0.508 45.613 45.100 0.009 0.000 0.625 490 G HN 0.872 nan 8.290 nan 0.000 0.527 491 S N -0.057 115.647 115.700 0.008 0.000 2.589 491 S HA 0.607 5.079 4.470 0.004 0.000 0.265 491 S C 0.118 174.727 174.600 0.014 0.000 1.342 491 S CA 0.814 59.019 58.200 0.008 0.000 1.005 491 S CB 1.662 64.865 63.200 0.005 0.000 0.909 491 S HN 0.684 nan 8.310 nan 0.000 0.555 492 T N 2.374 116.933 114.554 0.008 0.000 2.823 492 T HA 0.509 4.862 4.350 0.004 0.000 0.279 492 T C -0.771 173.936 174.700 0.012 0.000 0.998 492 T CA -0.575 61.532 62.100 0.011 0.000 0.994 492 T CB 1.108 69.964 68.868 -0.020 0.000 0.960 492 T HN 0.589 nan 8.240 nan 0.000 0.448 493 L N 3.554 124.818 121.223 0.068 0.000 2.295 493 L HA 0.739 5.081 4.340 0.004 0.000 0.285 493 L C 0.696 177.630 176.870 0.107 0.000 1.035 493 L CA 1.024 55.918 54.840 0.090 0.000 0.806 493 L CB -0.070 42.069 42.059 0.134 0.000 1.214 493 L HN 0.989 nan 8.230 nan 0.000 0.426 494 G N 4.206 113.001 108.800 -0.008 0.000 2.512 494 G HA2 -0.236 3.727 3.960 0.004 0.000 0.240 494 G HA3 -0.236 3.727 3.960 0.004 0.000 0.240 494 G C -0.674 173.980 174.900 -0.409 0.000 1.246 494 G CA 0.031 45.083 45.100 -0.081 0.000 0.919 494 G HN 0.858 nan 8.290 nan 0.000 0.577 495 D N 1.476 121.717 120.400 -0.264 0.000 2.339 495 D HA 0.526 5.169 4.640 0.004 0.000 0.241 495 D C -0.970 175.246 176.300 -0.141 0.000 1.183 495 D CA -1.921 51.883 54.000 -0.326 0.000 0.859 495 D CB 1.367 42.282 40.800 0.192 0.000 1.067 495 D HN -0.006 nan 8.370 nan 0.000 0.484 496 P HA -0.037 nan 4.420 nan 0.000 0.222 496 P C 0.914 178.218 177.300 0.005 0.000 1.147 496 P CA 0.750 63.815 63.100 -0.059 0.000 0.790 496 P CB 0.258 31.927 31.700 -0.051 0.000 0.780 497 A N -0.083 122.764 122.820 0.045 0.000 2.019 497 A HA -0.159 4.164 4.320 0.004 0.000 0.219 497 A C 1.713 179.351 177.584 0.089 0.000 1.164 497 A CA 1.534 53.624 52.037 0.087 0.000 0.644 497 A CB -0.939 18.143 19.000 0.137 0.000 0.805 497 A HN 0.162 nan 8.150 nan 0.000 0.449 498 N N -0.499 118.246 118.700 0.076 0.000 2.214 498 N HA 0.141 4.883 4.740 0.004 0.000 0.214 498 N C 1.173 176.707 175.510 0.040 0.000 1.132 498 N CA 0.253 53.355 53.050 0.085 0.000 0.856 498 N CB 0.540 39.087 38.487 0.100 0.000 1.020 498 N HN 0.212 nan 8.380 nan 0.000 0.509 499 V N 1.211 121.127 119.914 0.003 0.000 2.233 499 V HA -0.284 3.838 4.120 0.004 0.000 0.247 499 V C 2.627 178.694 176.094 -0.044 0.000 1.050 499 V CA 1.865 64.144 62.300 -0.035 0.000 1.010 499 V CB -0.442 31.370 31.823 -0.017 0.000 0.637 499 V HN 0.375 nan 8.190 nan 0.000 0.444 500 Q N -1.017 118.763 119.800 -0.034 0.000 2.096 500 Q HA -0.268 4.074 4.340 0.004 0.000 0.204 500 Q C 2.186 178.052 176.000 -0.223 0.000 0.982 500 Q CA 2.389 58.124 55.803 -0.113 0.000 0.850 500 Q CB -0.243 28.439 28.738 -0.093 0.000 0.901 500 Q HN 0.645 nan 8.270 nan 0.000 0.422 501 F N 0.896 120.664 119.950 -0.303 0.000 2.134 501 F HA -0.182 4.348 4.527 0.004 0.000 0.299 501 F C 2.129 177.801 175.800 -0.214 0.000 1.097 501 F CA 1.924 59.722 58.000 -0.337 0.000 1.264 501 F CB -0.462 38.421 39.000 -0.195 0.000 1.001 501 F HN 0.020 nan 8.300 nan 0.000 0.479 502 T N -0.032 114.433 114.554 -0.148 0.000 2.720 502 T HA -0.236 4.116 4.350 0.004 0.000 0.268 502 T C 1.733 176.347 174.700 -0.142 0.000 1.037 502 T CA 1.856 63.853 62.100 -0.171 0.000 1.144 502 T CB -0.400 68.378 68.868 -0.151 0.000 0.864 502 T HN 0.375 nan 8.240 nan 0.000 0.444 503 E N 0.352 120.470 120.200 -0.137 0.000 2.085 503 E HA -0.096 4.256 4.350 0.004 0.000 0.194 503 E C 2.123 178.627 176.600 -0.160 0.000 0.994 503 E CA 0.965 57.304 56.400 -0.101 0.000 0.801 503 E CB -0.286 29.354 29.700 -0.100 0.000 0.743 503 E HN 0.488 nan 8.360 nan 0.000 0.453 504 I N 0.308 120.704 120.570 -0.291 0.000 2.142 504 I HA -0.346 3.827 4.170 0.004 0.000 0.240 504 I C 2.452 178.393 176.117 -0.294 0.000 1.078 504 I CA 0.720 61.842 61.300 -0.297 0.000 1.343 504 I CB -0.287 37.486 38.000 -0.378 0.000 1.046 504 I HN 0.276 nan 8.210 nan 0.000 0.405 505 C N 0.871 119.895 119.300 -0.461 0.000 2.393 505 C HA -0.213 4.249 4.460 0.004 0.000 0.276 505 C C 2.738 177.725 174.990 -0.004 0.000 1.215 505 C CA 0.903 59.723 59.018 -0.331 0.000 1.743 505 C CB -0.956 26.485 27.740 -0.498 0.000 2.044 505 C HN 0.437 nan 8.230 nan 0.000 0.464 506 I N 0.120 120.750 120.570 0.100 0.000 2.208 506 I HA -0.292 3.881 4.170 0.004 0.000 0.245 506 I C 2.806 178.933 176.117 0.016 0.000 1.097 506 I CA 1.708 63.088 61.300 0.133 0.000 1.363 506 I CB -0.647 37.425 38.000 0.121 0.000 1.051 506 I HN 0.502 nan 8.210 nan 0.000 0.413 507 Q N 0.382 120.155 119.800 -0.045 0.000 2.167 507 Q HA -0.208 4.135 4.340 0.004 0.000 0.202 507 Q C 1.946 177.889 176.000 -0.093 0.000 0.970 507 Q CA 1.029 56.785 55.803 -0.080 0.000 0.855 507 Q CB 0.145 28.816 28.738 -0.112 0.000 0.911 507 Q HN 0.469 nan 8.270 nan 0.000 0.438 508 Q N -1.019 118.724 119.800 -0.096 0.000 2.515 508 Q HA 0.006 4.348 4.340 0.004 0.000 0.212 508 Q C 1.050 177.010 176.000 -0.068 0.000 0.970 508 Q CA 1.074 56.816 55.803 -0.101 0.000 0.941 508 Q CB 0.501 29.158 28.738 -0.136 0.000 0.998 508 Q HN 0.608 nan 8.270 nan 0.000 0.518 509 G N -0.383 108.402 108.800 -0.025 0.000 2.184 509 G HA2 -0.217 3.746 3.960 0.004 0.000 0.206 509 G HA3 -0.217 3.746 3.960 0.004 0.000 0.206 509 G C -0.436 174.495 174.900 0.051 0.000 0.995 509 G CA -0.212 44.881 45.100 -0.012 0.000 0.651 509 G HN 0.306 nan 8.290 nan 0.000 0.511 510 W N 3.381 124.615 121.300 -0.110 0.000 2.295 510 W HA 0.510 5.173 4.660 0.004 0.000 0.335 510 W C 0.251 176.744 176.519 -0.044 0.000 1.351 510 W CA -0.291 57.006 57.345 -0.080 0.000 1.273 510 W CB 0.624 30.035 29.460 -0.081 0.000 1.214 510 W HN -0.046 nan 8.180 nan 0.000 0.563 511 K N 6.591 126.714 120.400 -0.460 0.000 2.263 511 K HA 0.403 4.726 4.320 0.004 0.000 0.282 511 K C -0.152 175.834 176.600 -1.023 0.000 1.089 511 K CA -0.270 55.698 56.287 -0.532 0.000 0.907 511 K CB 0.535 32.854 32.500 -0.301 0.000 1.148 511 K HN 0.489 nan 8.250 nan 0.000 0.470 512 A N 4.973 127.232 122.820 -0.936 0.000 2.362 512 A HA 0.338 4.661 4.320 0.004 0.000 0.276 512 A C -1.384 175.876 177.584 -0.540 0.000 1.153 512 A CA -1.100 50.304 52.037 -1.054 0.000 0.813 512 A CB 0.291 19.021 19.000 -0.450 0.000 1.081 512 A HN 0.370 nan 8.150 nan 0.000 0.507 513 P HA -0.082 nan 4.420 nan 0.000 0.220 513 P C -0.099 177.069 177.300 -0.219 0.000 1.148 513 P CA 0.449 63.433 63.100 -0.194 0.000 0.803 513 P CB 0.017 31.694 31.700 -0.038 0.000 0.782 514 R N -1.462 118.838 120.500 -0.333 0.000 3.261 514 R HA -0.089 4.254 4.340 0.004 0.000 0.257 514 R C 0.597 176.729 176.300 -0.280 0.000 1.014 514 R CA 0.247 55.923 56.100 -0.706 0.000 0.681 514 R CB -2.535 27.330 30.300 -0.724 0.000 1.155 514 R HN 0.357 nan 8.270 nan 0.000 0.424 515 G N -0.521 108.280 108.800 0.002 0.000 2.932 515 G HA2 0.438 4.400 3.960 0.004 0.000 0.283 515 G HA3 0.438 4.400 3.960 0.004 0.000 0.283 515 G C 0.203 175.176 174.900 0.122 0.000 1.336 515 G CA -0.603 44.532 45.100 0.059 0.000 1.056 515 G HN 0.213 nan 8.290 nan 0.000 0.522 516 R N -1.548 118.954 120.500 0.004 0.000 2.200 516 R HA 0.197 4.540 4.340 0.004 0.000 0.208 516 R C -0.133 175.830 176.300 -0.562 0.000 1.033 516 R CA 0.736 56.699 56.100 -0.229 0.000 1.000 516 R CB -0.092 30.005 30.300 -0.338 0.000 0.906 516 R HN 0.339 nan 8.270 nan 0.000 0.462 517 F N 0.994 120.956 119.950 0.021 0.000 2.566 517 F HA 0.286 4.816 4.527 0.004 0.000 0.347 517 F C -1.091 174.746 175.800 0.062 0.000 1.515 517 F CA -1.168 56.644 58.000 -0.314 0.000 1.103 517 F CB 0.903 39.494 39.000 -0.682 0.000 1.385 517 F HN -0.199 nan 8.300 nan 0.000 0.560 518 D N 1.757 122.405 120.400 0.413 0.000 2.316 518 D HA 0.187 4.830 4.640 0.004 0.000 0.245 518 D C 0.212 176.841 176.300 0.548 0.000 1.171 518 D CA 0.025 54.317 54.000 0.486 0.000 0.856 518 D CB 2.239 43.371 40.800 0.555 0.000 1.090 518 D HN -0.030 nan 8.370 nan 0.000 0.476 519 V N 3.762 123.948 119.914 0.454 0.000 2.540 519 V HA -0.036 4.086 4.120 0.004 0.000 0.297 519 V C 1.056 177.230 176.094 0.133 0.000 1.024 519 V CA -0.174 62.261 62.300 0.225 0.000 1.105 519 V CB 0.087 31.984 31.823 0.124 0.000 0.938 519 V HN 0.357 nan 8.190 nan 0.000 0.482 520 L N 8.405 129.599 121.223 -0.048 0.000 2.467 520 L HA 0.289 4.631 4.340 0.004 0.000 0.270 520 L C -1.697 174.997 176.870 -0.293 0.000 1.205 520 L CA -1.275 53.385 54.840 -0.300 0.000 0.828 520 L CB 0.586 42.553 42.059 -0.153 0.000 1.101 520 L HN 0.486 nan 8.230 nan 0.000 0.479 521 P HA 0.181 nan 4.420 nan 0.000 0.277 521 P C -0.901 176.342 177.300 -0.095 0.000 1.240 521 P CA -0.505 62.411 63.100 -0.305 0.000 0.798 521 P CB 0.834 32.209 31.700 -0.542 0.000 0.979 522 L N 1.840 123.090 121.223 0.045 0.000 2.416 522 L HA 0.187 4.530 4.340 0.004 0.000 0.272 522 L C 0.532 177.479 176.870 0.128 0.000 1.161 522 L CA -0.485 54.438 54.840 0.139 0.000 0.845 522 L CB 0.140 42.342 42.059 0.239 0.000 1.119 522 L HN 0.255 nan 8.230 nan 0.000 0.464 523 L N 5.677 127.003 121.223 0.170 0.000 2.318 523 L HA 0.509 4.851 4.340 0.004 0.000 0.277 523 L C -0.824 176.046 176.870 0.000 0.000 1.008 523 L CA -0.016 54.838 54.840 0.024 0.000 0.846 523 L CB 1.037 43.128 42.059 0.054 0.000 1.220 523 L HN 0.363 nan 8.230 nan 0.000 0.423 524 L N 4.565 125.761 121.223 -0.044 0.000 2.333 524 L HA 0.575 4.918 4.340 0.004 0.000 0.280 524 L C -0.380 176.398 176.870 -0.152 0.000 1.004 524 L CA -0.532 54.299 54.840 -0.014 0.000 0.820 524 L CB 1.872 43.995 42.059 0.107 0.000 1.247 524 L HN 0.573 nan 8.230 nan 0.000 0.416 525 Q N 3.016 122.731 119.800 -0.142 0.000 2.348 525 Q HA 0.731 5.074 4.340 0.004 0.000 0.265 525 Q C -1.304 174.529 176.000 -0.277 0.000 0.998 525 Q CA -0.592 55.093 55.803 -0.196 0.000 0.831 525 Q CB 2.041 30.755 28.738 -0.039 0.000 1.251 525 Q HN 0.775 nan 8.270 nan 0.000 0.456 526 A N 4.334 126.908 122.820 -0.411 0.000 2.318 526 A HA 0.374 4.697 4.320 0.004 0.000 0.324 526 A C 0.183 177.260 177.584 -0.845 0.000 1.170 526 A CA -0.384 51.110 52.037 -0.906 0.000 0.810 526 A CB 0.699 19.410 19.000 -0.482 0.000 1.198 526 A HN 1.117 nan 8.150 nan 0.000 0.484 527 N N 1.012 118.927 118.700 -1.308 0.000 2.725 527 N HA -0.243 4.499 4.740 0.004 0.000 0.249 527 N C 0.991 176.376 175.510 -0.208 0.000 1.103 527 N CA 1.450 54.242 53.050 -0.431 0.000 0.707 527 N CB -0.722 37.671 38.487 -0.157 0.000 1.043 527 N HN 2.235 nan 8.380 nan 0.000 0.553 528 G N -1.115 107.556 108.800 -0.215 0.000 2.184 528 G HA2 -0.329 3.633 3.960 0.004 0.000 0.264 528 G HA3 -0.329 3.633 3.960 0.004 0.000 0.264 528 G C 0.166 175.023 174.900 -0.070 0.000 0.975 528 G CA 0.565 45.585 45.100 -0.134 0.000 0.642 528 G HN 0.581 nan 8.290 nan 0.000 0.536 529 N N 1.319 119.944 118.700 -0.126 0.000 2.444 529 N HA 0.285 5.028 4.740 0.004 0.000 0.255 529 N C -0.005 175.433 175.510 -0.121 0.000 1.255 529 N CA -0.224 52.774 53.050 -0.087 0.000 0.933 529 N CB 0.346 38.772 38.487 -0.102 0.000 1.143 529 N HN 0.181 nan 8.380 nan 0.000 0.453 530 D N 1.425 121.761 120.400 -0.106 0.000 2.472 530 D HA 0.078 4.721 4.640 0.004 0.000 0.237 530 D C -1.824 174.226 176.300 -0.417 0.000 1.141 530 D CA -0.406 53.404 54.000 -0.318 0.000 0.875 530 D CB 0.093 40.865 40.800 -0.047 0.000 1.192 530 D HN 0.289 nan 8.370 nan 0.000 0.450 531 P HA 0.132 nan 4.420 nan 0.000 0.272 531 P C -0.641 176.395 177.300 -0.441 0.000 1.223 531 P CA -0.146 62.543 63.100 -0.684 0.000 0.784 531 P CB 1.030 31.902 31.700 -1.381 0.000 0.923 532 E N 0.543 120.522 120.200 -0.369 0.000 2.288 532 E HA 0.468 4.821 4.350 0.004 0.000 0.268 532 E C -0.636 175.579 176.600 -0.642 0.000 0.885 532 E CA -0.930 55.194 56.400 -0.460 0.000 0.767 532 E CB 1.726 31.151 29.700 -0.459 0.000 1.220 532 E HN 0.347 nan 8.360 nan 0.000 0.427 533 L N 2.821 123.596 121.223 -0.748 0.000 2.350 533 L HA 0.505 4.847 4.340 0.004 0.000 0.275 533 L C -0.943 175.289 176.870 -1.063 0.000 1.099 533 L CA -0.188 54.272 54.840 -0.633 0.000 0.808 533 L CB 0.367 42.206 42.059 -0.366 0.000 1.149 533 L HN 0.468 nan 8.230 nan 0.000 0.442 534 F N 0.590 120.378 119.950 -0.271 0.000 2.619 534 F HA 0.330 4.859 4.527 0.004 0.000 0.308 534 F C -0.193 175.476 175.800 -0.219 0.000 1.097 534 F CA -0.687 57.059 58.000 -0.423 0.000 0.953 534 F CB 1.814 40.323 39.000 -0.818 0.000 1.287 534 F HN 0.327 nan 8.300 nan 0.000 0.446 535 Q N 3.195 123.011 119.800 0.027 0.000 2.303 535 Q HA 0.517 4.860 4.340 0.004 0.000 0.257 535 Q C -0.696 175.482 176.000 0.297 0.000 0.941 535 Q CA -0.627 55.264 55.803 0.146 0.000 0.931 535 Q CB 1.107 29.939 28.738 0.157 0.000 1.215 535 Q HN 0.659 nan 8.270 nan 0.000 0.437 536 I N 6.682 127.434 120.570 0.302 0.000 2.683 536 I HA 0.035 4.208 4.170 0.004 0.000 0.286 536 I C -1.924 174.319 176.117 0.210 0.000 1.175 536 I CA -1.632 59.838 61.300 0.285 0.000 1.429 536 I CB 0.277 38.355 38.000 0.130 0.000 1.371 536 I HN 0.463 nan 8.210 nan 0.000 0.569 537 P HA 0.035 nan 4.420 nan 0.000 0.263 537 P C -2.032 175.328 177.300 0.101 0.000 1.195 537 P CA -0.891 62.294 63.100 0.142 0.000 0.762 537 P CB 0.089 31.854 31.700 0.109 0.000 0.799 538 P HA -0.218 nan 4.420 nan 0.000 0.216 538 P C 1.364 178.704 177.300 0.068 0.000 1.150 538 P CA 1.390 64.543 63.100 0.090 0.000 0.843 538 P CB -0.223 31.533 31.700 0.093 0.000 0.787 539 E N -0.428 119.807 120.200 0.059 0.000 2.401 539 E HA -0.143 4.209 4.350 0.004 0.000 0.199 539 E C 1.301 177.921 176.600 0.034 0.000 1.023 539 E CA 1.040 57.465 56.400 0.043 0.000 0.859 539 E CB -0.855 28.867 29.700 0.037 0.000 0.780 539 E HN 0.229 nan 8.360 nan 0.000 0.523 540 L N 0.853 122.097 121.223 0.035 0.000 2.529 540 L HA 0.100 4.442 4.340 0.004 0.000 0.223 540 L C 0.563 177.449 176.870 0.027 0.000 1.113 540 L CA 0.338 55.192 54.840 0.023 0.000 0.861 540 L CB 0.647 42.711 42.059 0.008 0.000 1.012 540 L HN -0.110 nan 8.230 nan 0.000 0.461 541 V N 1.620 121.555 119.914 0.036 0.000 2.304 541 V HA 0.196 4.319 4.120 0.004 0.000 0.262 541 V C -0.054 176.071 176.094 0.052 0.000 1.061 541 V CA -0.721 61.601 62.300 0.037 0.000 0.872 541 V CB 1.052 32.897 31.823 0.036 0.000 1.077 541 V HN -0.012 nan 8.190 nan 0.000 0.480 542 L N 5.764 127.020 121.223 0.055 0.000 2.331 542 L HA 0.465 4.808 4.340 0.004 0.000 0.278 542 L C 0.145 177.050 176.870 0.058 0.000 1.106 542 L CA 0.759 55.623 54.840 0.040 0.000 0.824 542 L CB 0.529 42.603 42.059 0.025 0.000 1.142 542 L HN 0.644 nan 8.230 nan 0.000 0.443 543 E N 3.248 123.463 120.200 0.025 0.000 2.312 543 E HA 0.608 4.960 4.350 0.004 0.000 0.267 543 E C -1.516 175.037 176.600 -0.079 0.000 0.894 543 E CA -0.989 55.429 56.400 0.029 0.000 0.773 543 E CB 2.529 32.281 29.700 0.088 0.000 1.241 543 E HN 0.366 nan 8.360 nan 0.000 0.432 544 V N 2.870 122.713 119.914 -0.118 0.000 2.407 544 V HA 0.308 4.431 4.120 0.004 0.000 0.291 544 V C -2.448 173.621 176.094 -0.041 0.000 1.018 544 V CA -2.105 60.076 62.300 -0.198 0.000 0.842 544 V CB 1.319 32.784 31.823 -0.596 0.000 0.996 544 V HN 0.534 nan 8.190 nan 0.000 0.426 545 P HA 0.253 nan 4.420 nan 0.000 0.271 545 P C -0.684 176.662 177.300 0.078 0.000 1.216 545 P CA -0.137 62.973 63.100 0.016 0.000 0.771 545 P CB 0.488 32.195 31.700 0.013 0.000 0.864 546 I N 4.489 125.149 120.570 0.149 0.000 2.315 546 I HA 0.340 4.513 4.170 0.004 0.000 0.291 546 I C 0.995 177.286 176.117 0.291 0.000 1.006 546 I CA -0.378 61.067 61.300 0.242 0.000 1.265 546 I CB 0.313 38.535 38.000 0.370 0.000 1.387 546 I HN 0.446 nan 8.210 nan 0.000 0.475 547 R N 5.360 125.984 120.500 0.208 0.000 2.888 547 R HA 0.530 4.873 4.340 0.004 0.000 0.264 547 R C -1.192 175.142 176.300 0.057 0.000 1.045 547 R CA -0.684 55.545 56.100 0.215 0.000 0.962 547 R CB 2.063 32.481 30.300 0.197 0.000 1.210 547 R HN 0.588 nan 8.270 nan 0.000 0.479 548 H N 1.431 120.402 119.070 -0.165 0.000 2.492 548 H HA 0.305 4.863 4.556 0.004 0.000 0.345 548 H C -1.771 173.283 175.328 -0.456 0.000 1.136 548 H CA -2.040 53.762 56.048 -0.411 0.000 1.202 548 H CB 2.502 31.923 29.762 -0.569 0.000 1.524 548 H HN 0.305 nan 8.280 nan 0.000 0.506 549 P HA -0.112 nan 4.420 nan 0.000 0.216 549 P C 0.557 177.553 177.300 -0.507 0.000 1.150 549 P CA 1.391 63.799 63.100 -1.153 0.000 0.837 549 P CB 0.682 31.563 31.700 -1.365 0.000 0.786 550 K N -2.180 118.012 120.400 -0.346 0.000 2.365 550 K HA 0.139 4.462 4.320 0.004 0.000 0.195 550 K C 0.307 176.866 176.600 -0.067 0.000 1.079 550 K CA 0.116 56.274 56.287 -0.214 0.000 0.979 550 K CB 0.196 32.508 32.500 -0.314 0.000 0.929 550 K HN 0.060 nan 8.250 nan 0.000 0.523 551 F N 2.360 122.280 119.950 -0.049 0.000 2.375 551 F HA 0.111 4.641 4.527 0.004 0.000 0.362 551 F C 1.157 176.679 175.800 -0.464 0.000 1.129 551 F CA -1.478 56.213 58.000 -0.514 0.000 1.154 551 F CB 0.844 39.140 39.000 -1.174 0.000 1.205 551 F HN -0.040 nan 8.300 nan 0.000 0.513 552 D N 3.547 123.880 120.400 -0.110 0.000 2.277 552 D HA -0.120 4.523 4.640 0.004 0.000 0.208 552 D C 1.961 178.287 176.300 0.044 0.000 0.962 552 D CA 0.793 54.791 54.000 -0.004 0.000 0.865 552 D CB 0.025 40.867 40.800 0.071 0.000 0.939 552 D HN 0.630 nan 8.370 nan 0.000 0.510 553 W N -0.655 120.741 121.300 0.159 0.000 2.937 553 W HA 0.009 4.672 4.660 0.004 0.000 0.245 553 W C 1.072 177.660 176.519 0.115 0.000 1.306 553 W CA -0.450 56.949 57.345 0.090 0.000 1.470 553 W CB -1.173 28.291 29.460 0.007 0.000 1.132 553 W HN -0.093 nan 8.180 nan 0.000 0.675 554 F N 3.815 123.639 119.950 -0.209 0.000 2.171 554 F HA -0.184 4.345 4.527 0.004 0.000 0.300 554 F C 2.679 178.537 175.800 0.097 0.000 1.090 554 F CA 2.760 60.712 58.000 -0.080 0.000 1.293 554 F CB -0.199 38.655 39.000 -0.242 0.000 1.013 554 F HN -0.139 nan 8.300 nan 0.000 0.486 555 K N -0.572 120.001 120.400 0.289 0.000 2.147 555 K HA -0.179 4.144 4.320 0.004 0.000 0.205 555 K C 1.171 177.855 176.600 0.140 0.000 1.049 555 K CA 1.896 58.311 56.287 0.214 0.000 0.936 555 K CB -0.649 31.949 32.500 0.164 0.000 0.722 555 K HN 0.198 nan 8.250 nan 0.000 0.446 556 D N 1.278 121.763 120.400 0.142 0.000 2.378 556 D HA -0.018 4.625 4.640 0.004 0.000 0.227 556 D C 1.767 178.104 176.300 0.063 0.000 1.012 556 D CA 0.508 54.572 54.000 0.106 0.000 0.905 556 D CB 0.071 40.945 40.800 0.124 0.000 0.895 556 D HN 0.285 nan 8.370 nan 0.000 0.532 557 L N 0.048 121.282 121.223 0.019 0.000 2.362 557 L HA -0.031 4.311 4.340 0.004 0.000 0.219 557 L C 1.667 178.543 176.870 0.010 0.000 1.134 557 L CA 0.811 55.620 54.840 -0.053 0.000 0.807 557 L CB -0.430 41.480 42.059 -0.249 0.000 0.927 557 L HN 0.121 nan 8.230 nan 0.000 0.447 558 G N 0.382 109.212 108.800 0.050 0.000 2.147 558 G HA2 -0.271 3.692 3.960 0.004 0.000 0.244 558 G HA3 -0.271 3.692 3.960 0.004 0.000 0.244 558 G C 0.075 175.041 174.900 0.110 0.000 1.005 558 G CA -0.183 44.975 45.100 0.097 0.000 0.713 558 G HN 0.227 nan 8.290 nan 0.000 0.515 559 L N 0.024 121.265 121.223 0.029 0.000 2.350 559 L HA 0.684 5.026 4.340 0.004 0.000 0.275 559 L C 0.729 177.500 176.870 -0.165 0.000 1.099 559 L CA -0.344 54.446 54.840 -0.085 0.000 0.808 559 L CB 1.259 43.243 42.059 -0.126 0.000 1.149 559 L HN 0.466 nan 8.230 nan 0.000 0.442 560 K N 1.531 121.635 120.400 -0.493 0.000 2.522 560 K HA 0.568 4.890 4.320 0.004 0.000 0.275 560 K C -1.748 174.879 176.600 0.045 0.000 1.006 560 K CA -1.062 55.098 56.287 -0.212 0.000 0.890 560 K CB 2.446 34.783 32.500 -0.272 0.000 1.475 560 K HN 0.526 nan 8.250 nan 0.000 0.441 561 W N 1.569 122.880 121.300 0.019 0.000 3.062 561 W HA 0.368 5.031 4.660 0.005 0.000 0.336 561 W C -1.274 175.358 176.519 0.188 0.000 1.224 561 W CA -0.897 56.541 57.345 0.155 0.000 1.159 561 W CB 1.837 31.292 29.460 -0.009 0.000 1.454 561 W HN 0.711 nan 8.180 nan 0.000 0.569 562 Y N 0.085 120.344 120.300 -0.069 0.000 2.307 562 Y HA 0.583 5.136 4.550 0.004 0.000 0.324 562 Y C 0.949 177.064 175.900 0.360 0.000 1.238 562 Y CA -0.130 57.981 58.100 0.019 0.000 1.280 562 Y CB 0.422 38.748 38.460 -0.222 0.000 1.248 562 Y HN 0.432 nan 8.280 nan 0.000 0.508 563 G N 1.296 110.335 108.800 0.398 0.000 2.551 563 G HA2 0.002 3.964 3.960 0.004 0.000 0.216 563 G HA3 0.002 3.964 3.960 0.004 0.000 0.216 563 G C -0.305 174.932 174.900 0.561 0.000 1.137 563 G CA 0.058 45.446 45.100 0.480 0.000 0.798 563 G HN 0.540 nan 8.290 nan 0.000 0.536 564 L N 2.482 123.989 121.223 0.473 0.000 2.283 564 L HA 0.502 4.844 4.340 0.004 0.000 0.281 564 L C -2.413 174.608 176.870 0.252 0.000 1.033 564 L CA -2.627 52.391 54.840 0.296 0.000 0.848 564 L CB 1.718 43.888 42.059 0.184 0.000 1.226 564 L HN -0.189 nan 8.230 nan 0.000 0.429 565 P HA 0.400 nan 4.420 nan 0.000 0.293 565 P C -1.396 175.802 177.300 -0.169 0.000 1.313 565 P CA -0.356 62.628 63.100 -0.193 0.000 0.787 565 P CB 1.532 32.700 31.700 -0.886 0.000 0.910 566 A N 4.146 126.865 122.820 -0.168 0.000 2.651 566 A HA 0.382 4.705 4.320 0.004 0.000 0.290 566 A C -0.431 176.917 177.584 -0.393 0.000 1.185 566 A CA -0.620 51.254 52.037 -0.271 0.000 0.746 566 A CB 0.655 19.519 19.000 -0.228 0.000 1.213 566 A HN 0.290 nan 8.150 nan 0.000 0.429 567 V N 2.799 122.329 119.914 -0.640 0.000 2.521 567 V HA 0.220 4.342 4.120 0.004 0.000 0.286 567 V C 1.305 176.993 176.094 -0.677 0.000 1.034 567 V CA 1.346 63.236 62.300 -0.685 0.000 1.045 567 V CB 1.106 32.393 31.823 -0.893 0.000 0.974 567 V HN 1.102 nan 8.190 nan 0.000 0.480 568 S N 1.932 117.419 115.700 -0.355 0.000 2.701 568 S HA 0.067 4.539 4.470 0.004 0.000 0.242 568 S C 0.801 175.347 174.600 -0.091 0.000 1.025 568 S CA -0.028 58.046 58.200 -0.210 0.000 1.016 568 S CB -0.083 63.026 63.200 -0.152 0.000 0.977 568 S HN 0.816 nan 8.310 nan 0.000 0.546 569 N N 1.015 119.659 118.700 -0.092 0.000 2.187 569 N HA 0.305 5.047 4.740 0.004 0.000 0.212 569 N C 0.023 175.550 175.510 0.029 0.000 1.152 569 N CA -0.312 52.722 53.050 -0.026 0.000 0.872 569 N CB -0.230 38.236 38.487 -0.035 0.000 1.025 569 N HN 0.375 nan 8.380 nan 0.000 0.514 570 M N 0.394 120.030 119.600 0.059 0.000 2.494 570 M HA 0.375 4.858 4.480 0.004 0.000 0.300 570 M C -0.526 175.893 176.300 0.198 0.000 1.189 570 M CA -0.911 54.467 55.300 0.131 0.000 0.982 570 M CB 1.956 34.655 32.600 0.164 0.000 1.534 570 M HN 0.037 nan 8.290 nan 0.000 0.488 571 L N 2.111 123.448 121.223 0.191 0.000 2.322 571 L HA 0.552 4.895 4.340 0.004 0.000 0.281 571 L C -1.494 175.497 176.870 0.201 0.000 1.014 571 L CA -0.989 53.961 54.840 0.183 0.000 0.815 571 L CB 1.450 43.565 42.059 0.094 0.000 1.247 571 L HN 0.562 nan 8.230 nan 0.000 0.421 572 L N 4.837 126.180 121.223 0.199 0.000 2.272 572 L HA 0.446 4.788 4.340 0.004 0.000 0.289 572 L C -0.441 176.451 176.870 0.036 0.000 1.032 572 L CA 0.197 55.034 54.840 -0.004 0.000 0.810 572 L CB 1.298 43.361 42.059 0.005 0.000 1.205 572 L HN 0.722 nan 8.230 nan 0.000 0.422 573 E N 6.021 126.161 120.200 -0.099 0.000 2.133 573 E HA 0.500 4.853 4.350 0.004 0.000 0.274 573 E C -1.452 175.072 176.600 -0.127 0.000 0.930 573 E CA -0.498 55.860 56.400 -0.070 0.000 0.770 573 E CB 0.912 30.568 29.700 -0.074 0.000 1.104 573 E HN 0.737 nan 8.360 nan 0.000 0.403 574 I N 3.797 124.298 120.570 -0.114 0.000 2.468 574 I HA 0.314 4.487 4.170 0.004 0.000 0.285 574 I C 0.688 176.569 176.117 -0.395 0.000 1.039 574 I CA -0.730 60.372 61.300 -0.329 0.000 1.074 574 I CB 1.969 39.753 38.000 -0.361 0.000 1.228 574 I HN 0.889 nan 8.210 nan 0.000 0.436 575 G N 4.229 112.781 108.800 -0.413 0.000 2.341 575 G HA2 -0.121 3.841 3.960 0.004 0.000 0.292 575 G HA3 -0.121 3.841 3.960 0.004 0.000 0.292 575 G C 1.028 175.959 174.900 0.052 0.000 1.021 575 G CA 0.785 45.822 45.100 -0.105 0.000 0.905 575 G HN 1.547 nan 8.290 nan 0.000 0.508 576 G N -1.993 106.799 108.800 -0.013 0.000 2.253 576 G HA2 -0.241 3.721 3.960 0.004 0.000 0.251 576 G HA3 -0.241 3.721 3.960 0.004 0.000 0.251 576 G C 0.538 175.401 174.900 -0.062 0.000 0.998 576 G CA 0.474 45.578 45.100 0.006 0.000 0.621 576 G HN 1.320 nan 8.290 nan 0.000 0.524 577 L N 0.961 122.095 121.223 -0.150 0.000 2.371 577 L HA 0.533 4.876 4.340 0.004 0.000 0.272 577 L C 0.296 176.957 176.870 -0.348 0.000 1.124 577 L CA -0.319 54.325 54.840 -0.327 0.000 0.816 577 L CB 0.949 42.702 42.059 -0.509 0.000 1.129 577 L HN 0.178 nan 8.230 nan 0.000 0.448 578 E N 3.052 122.988 120.200 -0.440 0.000 2.145 578 E HA 0.315 4.667 4.350 0.004 0.000 0.262 578 E C -1.419 174.932 176.600 -0.414 0.000 0.883 578 E CA -0.339 55.887 56.400 -0.291 0.000 0.748 578 E CB 1.265 30.875 29.700 -0.149 0.000 1.140 578 E HN 0.292 nan 8.360 nan 0.000 0.417 579 F N 2.027 121.954 119.950 -0.039 0.000 2.303 579 F HA 0.078 4.607 4.527 0.004 0.000 0.368 579 F C 1.595 177.434 175.800 0.066 0.000 1.105 579 F CA -0.459 57.542 58.000 0.003 0.000 1.153 579 F CB 0.965 39.952 39.000 -0.023 0.000 1.362 579 F HN 0.402 nan 8.300 nan 0.000 0.511 580 S N 1.273 117.086 115.700 0.188 0.000 2.522 580 S HA 0.273 4.746 4.470 0.004 0.000 0.227 580 S C 0.754 175.481 174.600 0.212 0.000 0.986 580 S CA 0.221 58.520 58.200 0.165 0.000 0.929 580 S CB 0.056 63.325 63.200 0.114 0.000 0.769 580 S HN 0.482 nan 8.310 nan 0.000 0.529 581 A N 0.941 123.940 122.820 0.299 0.000 2.410 581 A HA 0.594 4.917 4.320 0.004 0.000 0.289 581 A C -0.161 177.678 177.584 0.425 0.000 1.200 581 A CA -0.640 51.605 52.037 0.347 0.000 0.751 581 A CB 0.333 19.556 19.000 0.372 0.000 1.161 581 A HN 1.012 nan 8.150 nan 0.000 0.459 582 C N 0.669 120.170 119.300 0.335 0.000 3.319 582 C HA 0.482 4.945 4.460 0.004 0.000 0.200 582 C C -2.889 172.266 174.990 0.276 0.000 1.332 582 C CA -1.897 57.292 59.018 0.285 0.000 1.170 582 C CB -0.376 27.553 27.740 0.316 0.000 1.855 582 C HN 0.540 nan 8.230 nan 0.000 0.593 583 P HA 0.276 nan 4.420 nan 0.000 0.265 583 P C -0.517 176.842 177.300 0.099 0.000 1.193 583 P CA 1.026 64.123 63.100 -0.006 0.000 0.765 583 P CB 0.253 31.908 31.700 -0.075 0.000 0.823 584 F N -0.352 119.545 119.950 -0.087 0.000 2.620 584 F HA 0.810 5.340 4.527 0.004 0.000 0.320 584 F C -0.629 175.096 175.800 -0.126 0.000 1.069 584 F CA -1.231 56.723 58.000 -0.077 0.000 0.953 584 F CB 1.605 40.426 39.000 -0.298 0.000 1.322 584 F HN 0.374 nan 8.300 nan 0.000 0.479 585 S N -0.171 115.592 115.700 0.104 0.000 2.533 585 S HA 0.864 5.337 4.470 0.004 0.000 0.271 585 S C -0.780 173.773 174.600 -0.078 0.000 1.143 585 S CA -0.150 58.051 58.200 0.002 0.000 0.891 585 S CB 1.348 64.647 63.200 0.165 0.000 1.105 585 S HN 1.454 nan 8.310 nan 0.000 0.468 586 G N 0.600 109.302 108.800 -0.164 0.000 3.244 586 G HA2 0.766 4.728 3.960 0.004 0.000 0.197 586 G HA3 0.766 4.728 3.960 0.004 0.000 0.197 586 G C -1.157 173.742 174.900 -0.002 0.000 1.531 586 G CA -0.204 44.735 45.100 -0.268 0.000 0.747 586 G HN 1.188 nan 8.290 nan 0.000 0.763 587 W N -1.814 119.486 121.300 0.000 0.000 3.074 587 W HA 0.772 5.434 4.660 0.004 0.000 0.332 587 W C -1.706 174.812 176.519 -0.002 0.000 1.253 587 W CA -2.228 55.129 57.345 0.020 0.000 1.180 587 W CB 0.400 29.921 29.460 0.102 0.000 1.445 587 W HN 0.407 nan 8.180 nan 0.000 0.573 588 Y N 2.565 123.068 120.300 0.338 0.000 2.346 588 Y HA 0.292 4.844 4.550 0.004 0.000 0.330 588 Y C 0.989 176.961 175.900 0.121 0.000 1.178 588 Y CA -0.602 57.568 58.100 0.116 0.000 1.331 588 Y CB 1.288 39.712 38.460 -0.059 0.000 1.253 588 Y HN 0.402 nan 8.280 nan 0.000 0.529 589 M N 2.694 122.441 119.600 0.245 0.000 2.188 589 M HA 0.286 4.768 4.480 0.004 0.000 0.357 589 M C 1.172 177.475 176.300 0.005 0.000 1.204 589 M CA 0.119 55.497 55.300 0.131 0.000 1.095 589 M CB 1.103 33.757 32.600 0.090 0.000 1.604 589 M HN 0.906 nan 8.290 nan 0.000 0.464 590 G N 1.440 110.200 108.800 -0.066 0.000 2.469 590 G HA2 -0.274 3.689 3.960 0.004 0.000 0.220 590 G HA3 -0.274 3.689 3.960 0.004 0.000 0.220 590 G C 1.181 175.930 174.900 -0.252 0.000 1.136 590 G CA 1.579 46.549 45.100 -0.217 0.000 0.759 590 G HN 0.885 nan 8.290 nan 0.000 0.562 591 T N -0.830 113.619 114.554 -0.175 0.000 2.881 591 T HA -0.033 4.320 4.350 0.004 0.000 0.270 591 T C 1.914 176.461 174.700 -0.254 0.000 1.068 591 T CA 1.560 63.515 62.100 -0.241 0.000 1.131 591 T CB -0.270 68.421 68.868 -0.295 0.000 0.871 591 T HN 0.524 nan 8.240 nan 0.000 0.479 592 E N 1.053 121.129 120.200 -0.206 0.000 2.085 592 E HA -0.089 4.264 4.350 0.004 0.000 0.194 592 E C 2.065 178.422 176.600 -0.405 0.000 0.994 592 E CA 1.616 57.908 56.400 -0.180 0.000 0.801 592 E CB -0.379 29.357 29.700 0.061 0.000 0.743 592 E HN 0.620 nan 8.360 nan 0.000 0.453 593 I N 0.161 120.313 120.570 -0.697 0.000 2.270 593 I HA -0.057 4.116 4.170 0.004 0.000 0.239 593 I C 2.609 178.160 176.117 -0.944 0.000 1.080 593 I CA 1.028 61.627 61.300 -1.169 0.000 1.383 593 I CB -0.524 36.574 38.000 -1.502 0.000 1.097 593 I HN 0.095 nan 8.210 nan 0.000 0.420 594 G N 0.625 109.077 108.800 -0.580 0.000 2.408 594 G HA2 -0.101 3.862 3.960 0.004 0.000 0.217 594 G HA3 -0.101 3.862 3.960 0.004 0.000 0.217 594 G C 1.636 176.455 174.900 -0.135 0.000 1.150 594 G CA 0.855 45.797 45.100 -0.263 0.000 0.776 594 G HN 0.203 nan 8.290 nan 0.000 0.542 595 V N 0.610 120.409 119.914 -0.193 0.000 2.283 595 V HA 0.010 4.132 4.120 0.004 0.000 0.239 595 V C 2.860 178.884 176.094 -0.116 0.000 1.035 595 V CA 1.285 63.503 62.300 -0.137 0.000 1.018 595 V CB -0.372 31.344 31.823 -0.179 0.000 0.658 595 V HN 0.148 nan 8.190 nan 0.000 0.459 596 R N 0.463 120.864 120.500 -0.165 0.000 2.052 596 R HA -0.019 4.323 4.340 0.004 0.000 0.224 596 R C 1.976 178.230 176.300 -0.077 0.000 1.149 596 R CA 1.390 57.421 56.100 -0.115 0.000 0.962 596 R CB -1.107 29.117 30.300 -0.126 0.000 0.856 596 R HN 0.472 nan 8.270 nan 0.000 0.433 597 D N 0.176 120.449 120.400 -0.211 0.000 2.144 597 D HA -0.132 4.511 4.640 0.004 0.000 0.199 597 D C 1.975 178.328 176.300 0.090 0.000 0.984 597 D CA 1.264 55.157 54.000 -0.179 0.000 0.834 597 D CB -0.168 40.158 40.800 -0.791 0.000 0.955 597 D HN 0.372 nan 8.370 nan 0.000 0.465 598 Y N -0.631 119.611 120.300 -0.096 0.000 2.389 598 Y HA 0.012 4.565 4.550 0.004 0.000 0.292 598 Y C 2.267 178.224 175.900 0.095 0.000 1.117 598 Y CA 0.101 58.222 58.100 0.035 0.000 1.195 598 Y CB 0.419 38.864 38.460 -0.025 0.000 1.076 598 Y HN 0.007 nan 8.280 nan 0.000 0.548 599 C N -0.811 118.604 119.300 0.192 0.000 3.065 599 C HA 0.150 4.613 4.460 0.004 0.000 0.285 599 C C 0.272 175.308 174.990 0.076 0.000 1.257 599 C CA -0.690 58.403 59.018 0.125 0.000 1.691 599 C CB -0.669 27.120 27.740 0.082 0.000 2.089 599 C HN 0.251 nan 8.230 nan 0.000 0.630 600 D N 1.651 122.088 120.400 0.063 0.000 2.506 600 D HA -0.025 4.618 4.640 0.004 0.000 0.234 600 D C 0.813 177.151 176.300 0.063 0.000 1.143 600 D CA 0.636 54.661 54.000 0.043 0.000 0.871 600 D CB 0.333 41.157 40.800 0.039 0.000 1.190 600 D HN 0.419 nan 8.370 nan 0.000 0.459 601 N N -0.112 118.613 118.700 0.043 0.000 2.244 601 N HA -0.151 4.592 4.740 0.004 0.000 0.183 601 N C 1.279 176.815 175.510 0.045 0.000 1.016 601 N CA 0.836 53.914 53.050 0.047 0.000 0.866 601 N CB 0.095 38.603 38.487 0.035 0.000 0.980 601 N HN 0.295 nan 8.380 nan 0.000 0.430 602 S N -0.319 115.405 115.700 0.040 0.000 2.593 602 S HA 0.238 4.711 4.470 0.004 0.000 0.217 602 S C 0.957 175.580 174.600 0.038 0.000 0.966 602 S CA -0.251 57.970 58.200 0.035 0.000 0.914 602 S CB 0.334 63.555 63.200 0.034 0.000 0.776 602 S HN 0.083 nan 8.310 nan 0.000 0.523 603 R N 0.191 120.729 120.500 0.063 0.000 2.893 603 R HA 0.403 4.746 4.340 0.004 0.000 0.159 603 R C 0.835 177.170 176.300 0.058 0.000 1.366 603 R CA -0.527 55.626 56.100 0.087 0.000 0.929 603 R CB -1.040 29.372 30.300 0.187 0.000 1.796 603 R HN 0.276 nan 8.270 nan 0.000 0.464 604 Y N 1.535 121.953 120.300 0.198 0.000 2.421 604 Y HA -0.049 4.503 4.550 0.004 0.000 0.292 604 Y C 0.743 176.713 175.900 0.117 0.000 1.136 604 Y CA 1.357 59.566 58.100 0.182 0.000 1.255 604 Y CB -0.155 38.474 38.460 0.283 0.000 0.991 604 Y HN 0.560 nan 8.280 nan 0.000 0.552 605 N N 0.851 119.696 118.700 0.242 0.000 2.708 605 N HA -0.214 4.528 4.740 0.004 0.000 0.255 605 N C 0.450 176.047 175.510 0.146 0.000 1.046 605 N CA 0.372 53.516 53.050 0.156 0.000 0.715 605 N CB -1.050 37.498 38.487 0.102 0.000 0.895 605 N HN 0.630 nan 8.380 nan 0.000 0.545 606 I N -2.743 117.920 120.570 0.155 0.000 3.883 606 I HA 0.059 4.231 4.170 0.004 0.000 0.326 606 I C 1.877 178.063 176.117 0.115 0.000 1.283 606 I CA -0.334 61.026 61.300 0.101 0.000 1.161 606 I CB -0.056 37.959 38.000 0.025 0.000 1.012 606 I HN 0.193 nan 8.210 nan 0.000 0.421 607 L N 1.318 122.635 121.223 0.156 0.000 2.021 607 L HA -0.215 4.128 4.340 0.004 0.000 0.215 607 L C 2.740 179.781 176.870 0.286 0.000 1.074 607 L CA 1.870 56.836 54.840 0.210 0.000 0.760 607 L CB -0.561 41.602 42.059 0.175 0.000 0.889 607 L HN 0.378 nan 8.230 nan 0.000 0.433 608 E N -0.449 119.903 120.200 0.253 0.000 2.051 608 E HA -0.279 4.073 4.350 0.004 0.000 0.192 608 E C 2.085 178.694 176.600 0.015 0.000 0.991 608 E CA 1.307 57.802 56.400 0.157 0.000 0.799 608 E CB -0.096 29.654 29.700 0.085 0.000 0.748 608 E HN 0.478 nan 8.360 nan 0.000 0.449 609 E N 0.575 120.778 120.200 0.004 0.000 2.077 609 E HA -0.160 4.192 4.350 0.004 0.000 0.193 609 E C 2.196 178.732 176.600 -0.107 0.000 0.989 609 E CA 0.909 57.268 56.400 -0.069 0.000 0.800 609 E CB 0.223 29.890 29.700 -0.055 0.000 0.746 609 E HN 0.029 nan 8.360 nan 0.000 0.452 610 V N 1.068 120.973 119.914 -0.014 0.000 2.295 610 V HA -0.251 3.871 4.120 0.004 0.000 0.246 610 V C 2.416 178.520 176.094 0.017 0.000 1.049 610 V CA 1.831 64.162 62.300 0.052 0.000 1.024 610 V CB -0.694 31.254 31.823 0.208 0.000 0.648 610 V HN 0.376 nan 8.190 nan 0.000 0.447 611 A N -0.749 122.116 122.820 0.075 0.000 1.969 611 A HA -0.181 4.141 4.320 0.004 0.000 0.218 611 A C 2.293 179.788 177.584 -0.149 0.000 1.169 611 A CA 1.571 53.641 52.037 0.055 0.000 0.635 611 A CB -0.363 18.784 19.000 0.244 0.000 0.810 611 A HN 0.513 nan 8.150 nan 0.000 0.445 612 K N 0.002 120.273 120.400 -0.215 0.000 1.985 612 K HA -0.140 4.183 4.320 0.004 0.000 0.210 612 K C 1.947 178.325 176.600 -0.370 0.000 1.047 612 K CA 1.515 57.635 56.287 -0.279 0.000 0.932 612 K CB -0.219 32.131 32.500 -0.250 0.000 0.716 612 K HN 0.294 nan 8.250 nan 0.000 0.439 613 K N 0.484 120.563 120.400 -0.535 0.000 2.160 613 K HA -0.123 4.200 4.320 0.004 0.000 0.206 613 K C 1.962 177.990 176.600 -0.952 0.000 1.047 613 K CA 1.342 57.044 56.287 -0.976 0.000 0.930 613 K CB -0.157 31.346 32.500 -1.661 0.000 0.720 613 K HN 0.269 nan 8.250 nan 0.000 0.450 614 M N 0.226 119.496 119.600 -0.550 0.000 2.619 614 M HA -0.074 4.408 4.480 0.004 0.000 0.251 614 M C -0.236 175.952 176.300 -0.187 0.000 1.106 614 M CA 0.421 55.555 55.300 -0.276 0.000 1.086 614 M CB -0.240 32.319 32.600 -0.068 0.000 1.465 614 M HN 0.070 nan 8.290 nan 0.000 0.506 615 D N 1.444 121.713 120.400 -0.219 0.000 2.699 615 D HA -0.153 4.490 4.640 0.004 0.000 0.239 615 D C -0.868 175.373 176.300 -0.097 0.000 1.136 615 D CA 0.359 54.262 54.000 -0.161 0.000 0.668 615 D CB -0.822 39.896 40.800 -0.137 0.000 1.060 615 D HN 0.291 nan 8.370 nan 0.000 0.429 616 L N -0.123 121.050 121.223 -0.085 0.000 2.439 616 L HA 0.314 4.657 4.340 0.004 0.000 0.261 616 L C 1.076 177.892 176.870 -0.089 0.000 1.153 616 L CA -0.694 54.133 54.840 -0.022 0.000 0.808 616 L CB 0.469 42.579 42.059 0.085 0.000 1.126 616 L HN 0.089 nan 8.230 nan 0.000 0.460 617 D N 1.792 122.171 120.400 -0.034 0.000 2.342 617 D HA 0.093 4.736 4.640 0.004 0.000 0.260 617 D C 0.376 176.574 176.300 -0.169 0.000 1.278 617 D CA 0.354 54.312 54.000 -0.070 0.000 0.910 617 D CB 0.987 41.789 40.800 0.004 0.000 1.079 617 D HN 0.406 nan 8.370 nan 0.000 0.496 618 M N 2.881 122.248 119.600 -0.389 0.000 2.371 618 M HA 0.113 4.596 4.480 0.004 0.000 0.246 618 M C 1.590 177.650 176.300 -0.399 0.000 1.103 618 M CA -0.036 54.753 55.300 -0.853 0.000 1.010 618 M CB 0.572 32.563 32.600 -1.015 0.000 1.457 618 M HN 0.186 nan 8.290 nan 0.000 0.486 619 R N 1.476 121.880 120.500 -0.159 0.000 2.193 619 R HA 0.002 4.344 4.340 0.004 0.000 0.213 619 R C -0.006 176.326 176.300 0.054 0.000 1.055 619 R CA 0.769 56.839 56.100 -0.049 0.000 0.995 619 R CB -0.023 30.252 30.300 -0.043 0.000 0.893 619 R HN 0.302 nan 8.270 nan 0.000 0.459 620 K N -0.229 120.244 120.400 0.121 0.000 2.471 620 K HA 0.220 4.542 4.320 0.004 0.000 0.252 620 K C 0.366 177.137 176.600 0.286 0.000 0.938 620 K CA -0.434 55.955 56.287 0.169 0.000 0.796 620 K CB 1.911 34.472 32.500 0.102 0.000 1.161 620 K HN -0.150 nan 8.250 nan 0.000 0.425 621 T N -1.370 113.326 114.554 0.237 0.000 2.822 621 T HA -0.241 4.112 4.350 0.004 0.000 0.270 621 T C 1.750 176.483 174.700 0.054 0.000 1.064 621 T CA 1.892 64.064 62.100 0.120 0.000 1.131 621 T CB -0.451 68.431 68.868 0.023 0.000 0.858 621 T HN 0.643 nan 8.240 nan 0.000 0.483 622 S N 1.493 117.240 115.700 0.079 0.000 2.607 622 S HA 0.014 4.486 4.470 0.004 0.000 0.224 622 S C 2.060 176.703 174.600 0.072 0.000 0.969 622 S CA 0.616 58.848 58.200 0.052 0.000 0.927 622 S CB -0.735 62.491 63.200 0.043 0.000 0.772 622 S HN 0.778 nan 8.310 nan 0.000 0.533 623 S N 1.777 117.554 115.700 0.129 0.000 2.522 623 S HA 0.182 4.654 4.470 0.004 0.000 0.227 623 S C 0.998 175.674 174.600 0.126 0.000 0.986 623 S CA 0.269 58.554 58.200 0.142 0.000 0.929 623 S CB -1.024 62.297 63.200 0.202 0.000 0.769 623 S HN 0.668 nan 8.310 nan 0.000 0.529 624 L N 0.663 121.924 121.223 0.064 0.000 3.717 624 L HA -0.177 4.166 4.340 0.004 0.000 0.411 624 L C 1.635 178.513 176.870 0.012 0.000 1.233 624 L CA 0.716 55.542 54.840 -0.023 0.000 0.917 624 L CB -2.607 39.452 42.059 0.001 0.000 1.902 624 L HN 0.747 nan 8.230 nan 0.000 0.894 625 W N 0.212 121.528 121.300 0.026 0.000 2.358 625 W HA -0.152 4.511 4.660 0.004 0.000 0.303 625 W C 1.742 178.285 176.519 0.039 0.000 1.208 625 W CA 1.405 58.768 57.345 0.029 0.000 1.274 625 W CB -0.750 28.719 29.460 0.015 0.000 1.138 625 W HN 0.259 nan 8.180 nan 0.000 0.515 626 K N 1.115 121.107 120.400 -0.679 0.000 2.032 626 K HA -0.183 4.139 4.320 0.004 0.000 0.209 626 K C 1.494 177.985 176.600 -0.182 0.000 1.048 626 K CA 2.462 58.405 56.287 -0.573 0.000 0.927 626 K CB -0.478 31.514 32.500 -0.846 0.000 0.712 626 K HN 0.096 nan 8.250 nan 0.000 0.441 627 D N 0.744 121.050 120.400 -0.157 0.000 2.144 627 D HA -0.153 4.490 4.640 0.004 0.000 0.199 627 D C 2.039 178.356 176.300 0.028 0.000 0.984 627 D CA 1.061 55.029 54.000 -0.055 0.000 0.834 627 D CB -0.067 40.703 40.800 -0.050 0.000 0.955 627 D HN 0.229 nan 8.370 nan 0.000 0.465 628 Q N 0.176 120.019 119.800 0.072 0.000 2.020 628 Q HA -0.099 4.243 4.340 0.004 0.000 0.202 628 Q C 2.363 178.471 176.000 0.180 0.000 0.982 628 Q CA 1.375 57.259 55.803 0.135 0.000 0.838 628 Q CB -0.234 28.603 28.738 0.165 0.000 0.899 628 Q HN 0.323 nan 8.270 nan 0.000 0.423 629 A N 0.864 123.808 122.820 0.207 0.000 1.940 629 A HA -0.192 4.131 4.320 0.004 0.000 0.219 629 A C 2.037 179.751 177.584 0.218 0.000 1.176 629 A CA 1.174 53.363 52.037 0.252 0.000 0.631 629 A CB -0.609 18.560 19.000 0.281 0.000 0.814 629 A HN 0.344 nan 8.150 nan 0.000 0.446 630 L N -0.064 121.240 121.223 0.135 0.000 2.017 630 L HA -0.117 4.226 4.340 0.004 0.000 0.208 630 L C 2.406 179.340 176.870 0.107 0.000 1.073 630 L CA 1.980 56.879 54.840 0.098 0.000 0.745 630 L CB -0.549 41.523 42.059 0.022 0.000 0.894 630 L HN 0.163 nan 8.230 nan 0.000 0.432 631 V N -0.250 119.728 119.914 0.108 0.000 2.343 631 V HA -0.219 3.903 4.120 0.004 0.000 0.247 631 V C 2.640 178.820 176.094 0.143 0.000 1.051 631 V CA 1.688 64.054 62.300 0.110 0.000 1.036 631 V CB -0.737 31.149 31.823 0.104 0.000 0.654 631 V HN 0.441 nan 8.190 nan 0.000 0.451 632 E N 0.057 120.383 120.200 0.210 0.000 2.077 632 E HA -0.171 4.181 4.350 0.004 0.000 0.193 632 E C 2.142 178.886 176.600 0.240 0.000 0.989 632 E CA 1.345 57.912 56.400 0.279 0.000 0.800 632 E CB -0.347 29.584 29.700 0.384 0.000 0.746 632 E HN 0.581 nan 8.360 nan 0.000 0.452 633 I N 1.613 122.346 120.570 0.272 0.000 2.226 633 I HA -0.262 3.910 4.170 0.004 0.000 0.245 633 I C 2.156 178.349 176.117 0.126 0.000 1.100 633 I CA 0.897 62.369 61.300 0.287 0.000 1.374 633 I CB -0.258 37.971 38.000 0.383 0.000 1.057 633 I HN 0.067 nan 8.210 nan 0.000 0.413 634 N N 0.717 119.469 118.700 0.088 0.000 2.244 634 N HA -0.102 4.640 4.740 0.004 0.000 0.183 634 N C 1.991 177.499 175.510 -0.004 0.000 1.016 634 N CA 1.279 54.340 53.050 0.019 0.000 0.866 634 N CB -0.029 38.465 38.487 0.011 0.000 0.980 634 N HN 0.354 nan 8.380 nan 0.000 0.430 635 I N 1.312 121.877 120.570 -0.008 0.000 2.226 635 I HA -0.244 3.929 4.170 0.004 0.000 0.245 635 I C 2.437 178.456 176.117 -0.163 0.000 1.100 635 I CA 0.828 62.071 61.300 -0.095 0.000 1.374 635 I CB -0.228 37.679 38.000 -0.155 0.000 1.057 635 I HN 0.056 nan 8.210 nan 0.000 0.413 636 A N 0.324 123.024 122.820 -0.201 0.000 1.883 636 A HA -0.175 4.148 4.320 0.004 0.000 0.217 636 A C 2.423 179.977 177.584 -0.049 0.000 1.186 636 A CA 1.894 53.770 52.037 -0.269 0.000 0.624 636 A CB -1.042 17.523 19.000 -0.725 0.000 0.822 636 A HN 0.235 nan 8.150 nan 0.000 0.444 637 V N 0.041 119.947 119.914 -0.014 0.000 2.287 637 V HA -0.281 3.841 4.120 0.004 0.000 0.248 637 V C 2.602 178.702 176.094 0.010 0.000 1.053 637 V CA 2.120 64.427 62.300 0.012 0.000 1.027 637 V CB -0.788 30.947 31.823 -0.147 0.000 0.646 637 V HN 0.567 nan 8.190 nan 0.000 0.447 638 L N -1.431 119.774 121.223 -0.029 0.000 2.046 638 L HA -0.206 4.137 4.340 0.004 0.000 0.208 638 L C 2.496 179.410 176.870 0.074 0.000 1.077 638 L CA 1.989 56.829 54.840 0.000 0.000 0.747 638 L CB -0.763 41.292 42.059 -0.006 0.000 0.896 638 L HN 0.402 nan 8.230 nan 0.000 0.432 639 Y N 0.452 120.708 120.300 -0.074 0.000 2.165 639 Y HA -0.282 4.271 4.550 0.004 0.000 0.286 639 Y C 2.704 178.591 175.900 -0.022 0.000 1.155 639 Y CA 1.722 59.768 58.100 -0.090 0.000 1.164 639 Y CB -0.240 38.098 38.460 -0.204 0.000 0.978 639 Y HN 0.072 nan 8.280 nan 0.000 0.513 640 S N -0.145 115.535 115.700 -0.033 0.000 2.357 640 S HA -0.115 4.358 4.470 0.004 0.000 0.221 640 S C 1.757 176.335 174.600 -0.036 0.000 1.031 640 S CA 1.223 59.377 58.200 -0.076 0.000 0.982 640 S CB -0.635 62.625 63.200 0.100 0.000 0.853 640 S HN 0.419 nan 8.310 nan 0.000 0.458 641 F N 2.101 121.989 119.950 -0.104 0.000 2.102 641 F HA -0.116 4.413 4.527 0.005 0.000 0.298 641 F C 2.663 178.400 175.800 -0.104 0.000 1.105 641 F CA 1.195 59.154 58.000 -0.069 0.000 1.239 641 F CB -0.792 38.193 39.000 -0.025 0.000 0.991 641 F HN 0.202 nan 8.300 nan 0.000 0.474 642 Q N -0.569 119.261 119.800 0.049 0.000 2.084 642 Q HA -0.176 4.166 4.340 0.004 0.000 0.202 642 Q C 2.370 178.290 176.000 -0.133 0.000 0.978 642 Q CA 1.974 57.751 55.803 -0.042 0.000 0.844 642 Q CB -0.395 28.320 28.738 -0.037 0.000 0.898 642 Q HN 0.259 nan 8.270 nan 0.000 0.426 643 S N 0.883 116.425 115.700 -0.263 0.000 2.399 643 S HA -0.122 4.351 4.470 0.004 0.000 0.231 643 S C 0.886 175.368 174.600 -0.197 0.000 1.022 643 S CA 1.248 59.264 58.200 -0.306 0.000 0.983 643 S CB -0.075 62.798 63.200 -0.544 0.000 0.803 643 S HN 0.327 nan 8.310 nan 0.000 0.480 644 D N 0.557 120.849 120.400 -0.180 0.000 2.328 644 D HA 0.159 4.802 4.640 0.004 0.000 0.221 644 D C 0.017 176.244 176.300 -0.122 0.000 1.072 644 D CA 0.096 54.005 54.000 -0.151 0.000 0.850 644 D CB -0.005 40.684 40.800 -0.186 0.000 0.922 644 D HN 0.277 nan 8.370 nan 0.000 0.516 645 K N -0.373 119.966 120.400 -0.102 0.000 3.096 645 K HA -0.139 4.184 4.320 0.004 0.000 0.266 645 K C -0.728 175.831 176.600 -0.069 0.000 1.043 645 K CA 0.123 56.364 56.287 -0.077 0.000 0.758 645 K CB -1.667 30.789 32.500 -0.072 0.000 1.260 645 K HN 0.038 nan 8.250 nan 0.000 0.481 646 V N 1.270 121.148 119.914 -0.058 0.000 2.435 646 V HA 0.131 4.254 4.120 0.004 0.000 0.290 646 V C 0.854 177.013 176.094 0.107 0.000 1.030 646 V CA -0.637 61.655 62.300 -0.014 0.000 0.881 646 V CB 1.842 33.573 31.823 -0.153 0.000 0.983 646 V HN 0.220 nan 8.190 nan 0.000 0.445 647 T N 6.560 121.142 114.554 0.046 0.000 2.908 647 T HA 0.394 4.747 4.350 0.004 0.000 0.301 647 T C -0.239 174.534 174.700 0.121 0.000 1.019 647 T CA 0.830 62.887 62.100 -0.071 0.000 1.152 647 T CB 0.045 68.701 68.868 -0.354 0.000 0.966 647 T HN 0.561 nan 8.240 nan 0.000 0.540 648 I N 2.410 123.001 120.570 0.035 0.000 2.908 648 I HA 0.601 4.774 4.170 0.004 0.000 0.300 648 I C -1.531 174.631 176.117 0.075 0.000 1.385 648 I CA -0.993 60.377 61.300 0.115 0.000 1.004 648 I CB 2.007 40.021 38.000 0.024 0.000 1.309 648 I HN 0.432 nan 8.210 nan 0.000 0.449 649 V N 5.117 125.133 119.914 0.170 0.000 2.656 649 V HA 0.453 4.575 4.120 0.004 0.000 0.307 649 V C -1.059 175.095 176.094 0.099 0.000 1.051 649 V CA -0.319 62.074 62.300 0.155 0.000 0.893 649 V CB 2.180 34.175 31.823 0.286 0.000 0.999 649 V HN 0.871 nan 8.190 nan 0.000 0.426 650 D N 4.089 124.524 120.400 0.058 0.000 2.357 650 D HA 0.130 4.773 4.640 0.004 0.000 0.242 650 D C 1.272 177.574 176.300 0.003 0.000 1.153 650 D CA 0.229 54.243 54.000 0.023 0.000 0.918 650 D CB 0.481 41.266 40.800 -0.026 0.000 1.181 650 D HN 0.743 nan 8.370 nan 0.000 0.435 651 H N 0.335 119.340 119.070 -0.108 0.000 2.457 651 H HA -0.133 4.426 4.556 0.004 0.000 0.294 651 H C 0.971 176.184 175.328 -0.192 0.000 1.064 651 H CA 1.246 57.190 56.048 -0.172 0.000 1.330 651 H CB -0.547 29.064 29.762 -0.252 0.000 1.395 651 H HN 0.539 nan 8.280 nan 0.000 0.541 652 H N 1.145 120.034 119.070 -0.302 0.000 2.326 652 H HA 0.004 4.562 4.556 0.004 0.000 0.301 652 H C 2.360 177.672 175.328 -0.026 0.000 1.081 652 H CA 1.341 57.305 56.048 -0.141 0.000 1.334 652 H CB -0.010 29.640 29.762 -0.187 0.000 1.385 652 H HN 0.326 nan 8.280 nan 0.000 0.504 653 S N 0.810 116.563 115.700 0.089 0.000 2.356 653 S HA -0.130 4.342 4.470 0.004 0.000 0.223 653 S C 2.487 177.157 174.600 0.117 0.000 1.032 653 S CA 1.032 59.288 58.200 0.094 0.000 1.005 653 S CB -0.331 62.916 63.200 0.079 0.000 0.867 653 S HN 0.540 nan 8.310 nan 0.000 0.449 654 A N 1.543 124.434 122.820 0.117 0.000 1.933 654 A HA -0.130 4.193 4.320 0.004 0.000 0.218 654 A C 2.437 180.123 177.584 0.169 0.000 1.175 654 A CA 2.157 54.283 52.037 0.148 0.000 0.628 654 A CB -1.346 17.732 19.000 0.131 0.000 0.814 654 A HN 0.655 nan 8.150 nan 0.000 0.444 655 T N -2.210 112.428 114.554 0.140 0.000 2.857 655 T HA -0.109 4.244 4.350 0.004 0.000 0.266 655 T C 1.751 176.585 174.700 0.225 0.000 1.048 655 T CA 1.394 63.601 62.100 0.179 0.000 1.139 655 T CB -0.315 68.623 68.868 0.117 0.000 0.874 655 T HN 0.599 nan 8.240 nan 0.000 0.455 656 E N 1.183 121.486 120.200 0.172 0.000 2.051 656 E HA -0.134 4.219 4.350 0.004 0.000 0.192 656 E C 2.345 179.034 176.600 0.147 0.000 0.991 656 E CA 1.347 57.836 56.400 0.148 0.000 0.799 656 E CB -0.275 29.494 29.700 0.115 0.000 0.748 656 E HN 0.509 nan 8.360 nan 0.000 0.449 657 S N -0.046 115.750 115.700 0.159 0.000 2.382 657 S HA -0.141 4.332 4.470 0.004 0.000 0.228 657 S C 1.483 176.198 174.600 0.193 0.000 1.027 657 S CA 0.989 59.282 58.200 0.154 0.000 0.991 657 S CB -0.419 62.873 63.200 0.153 0.000 0.823 657 S HN 0.391 nan 8.310 nan 0.000 0.469 658 F N 2.428 122.447 119.950 0.114 0.000 2.161 658 F HA -0.119 4.410 4.527 0.004 0.000 0.300 658 F C 1.819 177.717 175.800 0.162 0.000 1.089 658 F CA 1.078 59.166 58.000 0.147 0.000 1.282 658 F CB -0.231 38.840 39.000 0.118 0.000 1.010 658 F HN 0.103 nan 8.300 nan 0.000 0.485 659 I N 0.565 121.189 120.570 0.091 0.000 2.226 659 I HA -0.278 3.894 4.170 0.004 0.000 0.245 659 I C 2.227 178.301 176.117 -0.071 0.000 1.100 659 I CA 1.473 62.768 61.300 -0.008 0.000 1.374 659 I CB -1.271 36.789 38.000 0.101 0.000 1.057 659 I HN 0.207 nan 8.210 nan 0.000 0.413 660 K N -0.349 120.050 120.400 -0.003 0.000 2.057 660 K HA -0.254 4.069 4.320 0.004 0.000 0.207 660 K C 2.189 178.782 176.600 -0.013 0.000 1.049 660 K CA 1.603 57.892 56.287 0.003 0.000 0.931 660 K CB -0.410 32.114 32.500 0.040 0.000 0.714 660 K HN 0.321 nan 8.250 nan 0.000 0.440 661 H N 0.953 119.947 119.070 -0.126 0.000 2.321 661 H HA -0.064 4.495 4.556 0.004 0.000 0.300 661 H C 2.039 177.248 175.328 -0.200 0.000 1.087 661 H CA 1.993 57.955 56.048 -0.145 0.000 1.319 661 H CB -0.085 29.579 29.762 -0.164 0.000 1.379 661 H HN 0.059 nan 8.280 nan 0.000 0.501 662 M N 0.120 119.422 119.600 -0.495 0.000 2.117 662 M HA -0.179 4.304 4.480 0.004 0.000 0.262 662 M C 1.888 178.118 176.300 -0.117 0.000 1.065 662 M CA 2.150 57.188 55.300 -0.436 0.000 1.114 662 M CB -0.043 32.266 32.600 -0.484 0.000 1.361 662 M HN 0.476 nan 8.290 nan 0.000 0.408 663 E N -0.142 119.988 120.200 -0.117 0.000 2.072 663 E HA -0.232 4.121 4.350 0.004 0.000 0.191 663 E C 1.675 178.270 176.600 -0.009 0.000 0.985 663 E CA 1.512 57.880 56.400 -0.054 0.000 0.801 663 E CB -0.362 29.297 29.700 -0.068 0.000 0.750 663 E HN 0.556 nan 8.360 nan 0.000 0.452 664 N N 0.975 119.644 118.700 -0.051 0.000 2.104 664 N HA -0.194 4.548 4.740 0.004 0.000 0.190 664 N C 1.697 177.176 175.510 -0.052 0.000 1.024 664 N CA 1.241 54.271 53.050 -0.034 0.000 0.853 664 N CB 0.092 38.571 38.487 -0.014 0.000 1.008 664 N HN 0.077 nan 8.380 nan 0.000 0.424 665 E N -0.509 119.597 120.200 -0.157 0.000 2.085 665 E HA -0.199 4.153 4.350 0.004 0.000 0.194 665 E C 1.835 178.372 176.600 -0.105 0.000 0.994 665 E CA 0.989 57.273 56.400 -0.193 0.000 0.801 665 E CB -0.498 28.960 29.700 -0.403 0.000 0.743 665 E HN 0.558 nan 8.360 nan 0.000 0.453 666 Y N 1.105 121.333 120.300 -0.121 0.000 2.128 666 Y HA -0.212 4.340 4.550 0.005 0.000 0.284 666 Y C 2.707 178.582 175.900 -0.041 0.000 1.154 666 Y CA 1.724 59.790 58.100 -0.056 0.000 1.149 666 Y CB -0.260 38.174 38.460 -0.043 0.000 0.976 666 Y HN -0.026 nan 8.280 nan 0.000 0.505 667 R N -1.502 119.058 120.500 0.099 0.000 2.073 667 R HA -0.154 4.189 4.340 0.004 0.000 0.234 667 R C 2.082 178.391 176.300 0.014 0.000 1.134 667 R CA 1.836 57.963 56.100 0.045 0.000 0.952 667 R CB -0.607 29.708 30.300 0.025 0.000 0.850 667 R HN 0.332 nan 8.270 nan 0.000 0.433 668 C N -1.593 117.707 119.300 -0.000 0.000 2.674 668 C HA 0.253 4.715 4.460 0.004 0.000 0.276 668 C C 2.150 177.128 174.990 -0.020 0.000 1.300 668 C CA -0.312 58.704 59.018 -0.003 0.000 1.732 668 C CB -0.254 27.494 27.740 0.014 0.000 2.076 668 C HN 0.431 nan 8.230 nan 0.000 0.548 669 R N 0.196 120.664 120.500 -0.054 0.000 2.373 669 R HA 0.258 4.600 4.340 0.004 0.000 0.221 669 R C 1.467 177.710 176.300 -0.095 0.000 0.893 669 R CA 0.885 56.939 56.100 -0.078 0.000 1.049 669 R CB 0.303 30.530 30.300 -0.121 0.000 1.119 669 R HN 0.461 nan 8.270 nan 0.000 0.535 670 G N -0.219 108.521 108.800 -0.100 0.000 2.141 670 G HA2 -0.177 3.785 3.960 0.004 0.000 0.242 670 G HA3 -0.177 3.785 3.960 0.004 0.000 0.242 670 G C 0.124 174.877 174.900 -0.246 0.000 0.982 670 G CA 0.068 45.108 45.100 -0.100 0.000 0.662 670 G HN 0.793 nan 8.290 nan 0.000 0.527 671 G N -2.423 106.096 108.800 -0.469 0.000 2.321 671 G HA2 0.540 4.502 3.960 0.004 0.000 0.298 671 G HA3 0.540 4.502 3.960 0.004 0.000 0.298 671 G C -0.927 173.624 174.900 -0.583 0.000 1.385 671 G CA 0.349 44.964 45.100 -0.809 0.000 0.856 671 G HN 1.811 nan 8.290 nan 0.000 0.584 672 C N 2.373 121.384 119.300 -0.482 0.000 3.102 672 C HA 0.638 5.101 4.460 0.004 0.000 0.363 672 C C -2.519 172.389 174.990 -0.137 0.000 1.048 672 C CA -1.210 57.678 59.018 -0.216 0.000 1.330 672 C CB 0.677 28.328 27.740 -0.150 0.000 1.771 672 C HN 0.674 nan 8.230 nan 0.000 0.526 673 P HA 0.396 nan 4.420 nan 0.000 0.267 673 P C -0.570 176.638 177.300 -0.153 0.000 1.205 673 P CA 0.658 63.399 63.100 -0.599 0.000 0.765 673 P CB 1.065 32.197 31.700 -0.947 0.000 0.828 674 A N 2.430 125.233 122.820 -0.028 0.000 2.488 674 A HA 0.431 4.754 4.320 0.004 0.000 0.298 674 A C -1.185 176.469 177.584 0.116 0.000 1.044 674 A CA -0.543 51.567 52.037 0.122 0.000 0.693 674 A CB 1.350 20.546 19.000 0.326 0.000 1.272 674 A HN 0.445 nan 8.150 nan 0.000 0.402 675 D N 1.858 122.320 120.400 0.104 0.000 2.443 675 D HA 0.165 4.808 4.640 0.004 0.000 0.221 675 D C 0.746 177.193 176.300 0.245 0.000 1.097 675 D CA -0.518 53.576 54.000 0.157 0.000 0.865 675 D CB 0.391 41.247 40.800 0.092 0.000 1.034 675 D HN 0.582 nan 8.370 nan 0.000 0.511 676 W N 3.897 125.243 121.300 0.077 0.000 2.318 676 W HA -0.267 4.396 4.660 0.005 0.000 0.313 676 W C 1.744 178.302 176.519 0.066 0.000 1.221 676 W CA 1.248 58.625 57.345 0.053 0.000 1.266 676 W CB -0.007 29.462 29.460 0.015 0.000 1.150 676 W HN 0.313 nan 8.180 nan 0.000 0.496 677 V N -0.422 119.811 119.914 0.532 0.000 2.380 677 V HA -0.332 3.791 4.120 0.004 0.000 0.251 677 V C 1.583 177.800 176.094 0.204 0.000 1.063 677 V CA 2.181 64.726 62.300 0.408 0.000 1.055 677 V CB -0.915 31.139 31.823 0.385 0.000 0.657 677 V HN 0.332 nan 8.190 nan 0.000 0.455 678 W N -1.435 119.874 121.300 0.015 0.000 2.588 678 W HA 0.206 4.868 4.660 0.004 0.000 0.277 678 W C 2.224 178.659 176.519 -0.140 0.000 1.221 678 W CA 0.041 57.361 57.345 -0.042 0.000 1.355 678 W CB -0.138 29.319 29.460 -0.005 0.000 1.083 678 W HN 0.061 nan 8.180 nan 0.000 0.581 679 I N 0.092 120.658 120.570 -0.008 0.000 2.252 679 I HA -0.121 4.051 4.170 0.004 0.000 0.245 679 I C 0.689 176.622 176.117 -0.307 0.000 1.102 679 I CA 0.926 62.091 61.300 -0.225 0.000 1.385 679 I CB -1.636 36.164 38.000 -0.335 0.000 1.064 679 I HN -0.408 nan 8.210 nan 0.000 0.414 680 V N 3.833 123.470 119.914 -0.460 0.000 2.485 680 V HA 0.047 4.170 4.120 0.004 0.000 0.287 680 V C -1.857 174.058 176.094 -0.298 0.000 1.022 680 V CA -0.920 61.084 62.300 -0.494 0.000 1.067 680 V CB 0.011 31.267 31.823 -0.946 0.000 0.967 680 V HN 0.129 nan 8.190 nan 0.000 0.479 681 P HA 0.135 nan 4.420 nan 0.000 0.270 681 P C -1.896 175.275 177.300 -0.215 0.000 1.223 681 P CA -1.040 61.935 63.100 -0.208 0.000 0.785 681 P CB 0.127 31.709 31.700 -0.196 0.000 0.923 682 P HA 0.053 nan 4.420 nan 0.000 0.249 682 P C -0.107 177.081 177.300 -0.187 0.000 1.229 682 P CA 0.926 63.908 63.100 -0.196 0.000 0.788 682 P CB 0.073 31.651 31.700 -0.203 0.000 1.072 683 M N -4.531 114.922 119.600 -0.245 0.000 2.593 683 M HA 0.553 5.035 4.480 0.004 0.000 0.290 683 M C -0.254 175.939 176.300 -0.180 0.000 1.244 683 M CA -0.656 54.520 55.300 -0.207 0.000 0.857 683 M CB 1.982 34.441 32.600 -0.234 0.000 1.738 683 M HN -0.368 nan 8.290 nan 0.000 0.461 684 S N 0.385 116.031 115.700 -0.090 0.000 3.533 684 S HA -0.175 4.297 4.470 0.004 0.000 0.347 684 S C 1.095 175.668 174.600 -0.045 0.000 1.101 684 S CA 0.820 59.006 58.200 -0.024 0.000 1.009 684 S CB -1.991 61.268 63.200 0.098 0.000 0.916 684 S HN 1.208 nan 8.310 nan 0.000 0.496 685 G N 2.211 110.956 108.800 -0.092 0.000 2.599 685 G HA2 -0.335 3.627 3.960 0.004 0.000 0.219 685 G HA3 -0.335 3.627 3.960 0.004 0.000 0.219 685 G C 1.453 176.241 174.900 -0.187 0.000 1.193 685 G CA 1.626 46.680 45.100 -0.075 0.000 0.778 685 G HN 1.299 nan 8.290 nan 0.000 0.589 686 S N 0.625 115.973 115.700 -0.586 0.000 2.561 686 S HA 0.070 4.542 4.470 0.004 0.000 0.225 686 S C 2.114 176.667 174.600 -0.078 0.000 0.977 686 S CA 0.816 58.514 58.200 -0.837 0.000 0.926 686 S CB -0.371 61.987 63.200 -1.404 0.000 0.769 686 S HN 0.735 nan 8.310 nan 0.000 0.533 687 I N 0.906 121.478 120.570 0.003 0.000 3.735 687 I HA 0.234 4.407 4.170 0.004 0.000 0.310 687 I C 0.508 176.759 176.117 0.224 0.000 1.270 687 I CA -0.201 61.180 61.300 0.135 0.000 1.207 687 I CB -0.681 37.393 38.000 0.124 0.000 1.013 687 I HN 0.226 nan 8.210 nan 0.000 0.452 688 T N -1.687 112.988 114.554 0.201 0.000 2.902 688 T HA 0.463 4.815 4.350 0.004 0.000 0.283 688 T C -1.621 173.251 174.700 0.286 0.000 1.009 688 T CA -1.953 60.279 62.100 0.219 0.000 1.051 688 T CB 1.728 70.672 68.868 0.126 0.000 0.999 688 T HN -0.099 nan 8.240 nan 0.000 0.474 689 P HA -0.056 nan 4.420 nan 0.000 0.223 689 P C 1.833 179.333 177.300 0.334 0.000 1.151 689 P CA 0.801 64.092 63.100 0.317 0.000 0.787 689 P CB -0.373 31.456 31.700 0.215 0.000 0.788 690 V N -3.311 116.747 119.914 0.239 0.000 2.490 690 V HA -0.223 3.900 4.120 0.004 0.000 0.250 690 V C 2.339 178.504 176.094 0.119 0.000 1.061 690 V CA 1.340 63.739 62.300 0.166 0.000 1.064 690 V CB -2.286 29.556 31.823 0.031 0.000 0.670 690 V HN -0.096 nan 8.190 nan 0.000 0.461 691 F N 1.742 121.655 119.950 -0.062 0.000 2.154 691 F HA -0.213 4.316 4.527 0.004 0.000 0.301 691 F C 2.447 178.366 175.800 0.198 0.000 1.087 691 F CA 2.394 60.369 58.000 -0.043 0.000 1.274 691 F CB -0.264 38.608 39.000 -0.214 0.000 1.009 691 F HN 0.291 nan 8.300 nan 0.000 0.485 692 H N -1.243 118.139 119.070 0.521 0.000 2.539 692 H HA 0.112 4.670 4.556 0.004 0.000 0.269 692 H C 0.290 175.857 175.328 0.398 0.000 0.980 692 H CA 0.192 56.510 56.048 0.450 0.000 1.152 692 H CB -0.075 29.929 29.762 0.404 0.000 1.407 692 H HN 0.239 nan 8.280 nan 0.000 0.564 693 Q N 2.090 122.164 119.800 0.456 0.000 2.340 693 Q HA 0.137 4.480 4.340 0.004 0.000 0.259 693 Q C -0.546 175.689 176.000 0.392 0.000 0.964 693 Q CA -0.366 55.657 55.803 0.366 0.000 0.900 693 Q CB 0.636 29.557 28.738 0.304 0.000 1.228 693 Q HN 0.235 nan 8.270 nan 0.000 0.449 694 E N 3.611 123.997 120.200 0.311 0.000 2.413 694 E HA 0.166 4.518 4.350 0.004 0.000 0.263 694 E C -0.461 176.283 176.600 0.240 0.000 1.015 694 E CA 0.478 57.023 56.400 0.240 0.000 0.916 694 E CB 0.706 30.532 29.700 0.211 0.000 0.947 694 E HN 0.596 nan 8.360 nan 0.000 0.440 695 M N 2.460 122.208 119.600 0.247 0.000 2.550 695 M HA 0.400 4.882 4.480 0.004 0.000 0.292 695 M C -1.087 175.344 176.300 0.218 0.000 1.221 695 M CA -0.684 54.779 55.300 0.272 0.000 0.873 695 M CB 1.806 34.609 32.600 0.339 0.000 1.727 695 M HN 0.239 nan 8.290 nan 0.000 0.459 696 L N 1.734 123.099 121.223 0.237 0.000 2.322 696 L HA 0.513 4.855 4.340 0.004 0.000 0.281 696 L C -0.487 176.469 176.870 0.144 0.000 1.014 696 L CA -0.430 54.548 54.840 0.231 0.000 0.815 696 L CB 1.604 43.871 42.059 0.347 0.000 1.247 696 L HN 0.702 nan 8.230 nan 0.000 0.421 697 N N 2.987 121.770 118.700 0.138 0.000 2.424 697 N HA 0.529 5.271 4.740 0.004 0.000 0.271 697 N C -1.656 173.933 175.510 0.131 0.000 0.985 697 N CA -0.393 52.676 53.050 0.033 0.000 0.921 697 N CB 1.226 39.749 38.487 0.060 0.000 1.149 697 N HN 0.495 nan 8.380 nan 0.000 0.492 698 Y N 0.110 120.439 120.300 0.048 0.000 2.670 698 Y HA 0.504 5.057 4.550 0.004 0.000 0.334 698 Y C -1.324 174.589 175.900 0.021 0.000 1.185 698 Y CA -1.364 56.758 58.100 0.037 0.000 1.053 698 Y CB 0.896 39.387 38.460 0.052 0.000 1.298 698 Y HN 0.195 nan 8.280 nan 0.000 0.459 699 R N 1.860 122.490 120.500 0.216 0.000 2.310 699 R HA 0.657 4.999 4.340 0.004 0.000 0.324 699 R C -1.436 174.936 176.300 0.120 0.000 0.955 699 R CA -0.588 55.568 56.100 0.094 0.000 0.830 699 R CB 1.433 31.768 30.300 0.057 0.000 1.154 699 R HN 0.622 nan 8.270 nan 0.000 0.458 700 L N 1.987 123.253 121.223 0.071 0.000 2.331 700 L HA 0.555 4.898 4.340 0.004 0.000 0.275 700 L C 0.434 177.313 176.870 0.016 0.000 1.022 700 L CA -0.842 54.038 54.840 0.066 0.000 0.812 700 L CB 2.207 44.305 42.059 0.065 0.000 1.257 700 L HN 0.652 nan 8.230 nan 0.000 0.435 701 T N -0.834 113.736 114.554 0.028 0.000 2.925 701 T HA 0.576 4.928 4.350 0.004 0.000 0.285 701 T C -2.613 172.122 174.700 0.058 0.000 1.021 701 T CA -2.200 59.907 62.100 0.013 0.000 1.042 701 T CB 1.537 70.417 68.868 0.021 0.000 1.037 701 T HN 0.201 nan 8.240 nan 0.000 0.481 702 P HA 0.304 nan 4.420 nan 0.000 0.268 702 P C -0.540 176.663 177.300 -0.161 0.000 1.208 702 P CA -0.183 62.872 63.100 -0.075 0.000 0.777 702 P CB 0.456 32.103 31.700 -0.088 0.000 0.875 703 S N 0.431 115.980 115.700 -0.251 0.000 2.579 703 S HA 0.642 5.114 4.470 0.004 0.000 0.272 703 S C -1.178 173.154 174.600 -0.447 0.000 1.141 703 S CA -0.854 57.177 58.200 -0.282 0.000 0.843 703 S CB 0.665 63.785 63.200 -0.134 0.000 1.122 703 S HN 0.112 nan 8.310 nan 0.000 0.468 704 F N 1.507 121.374 119.950 -0.139 0.000 2.404 704 F HA 0.603 5.132 4.527 0.004 0.000 0.345 704 F C 1.015 176.693 175.800 -0.202 0.000 1.110 704 F CA -0.142 57.761 58.000 -0.161 0.000 1.130 704 F CB 1.071 39.939 39.000 -0.219 0.000 1.129 704 F HN 0.494 nan 8.300 nan 0.000 0.500 705 E N 1.977 122.179 120.200 0.003 0.000 2.336 705 E HA 0.280 4.632 4.350 0.004 0.000 0.267 705 E C -1.229 175.286 176.600 -0.142 0.000 0.906 705 E CA -0.950 55.385 56.400 -0.108 0.000 0.781 705 E CB 1.911 31.596 29.700 -0.024 0.000 1.261 705 E HN 0.456 nan 8.360 nan 0.000 0.436 706 Y N 0.919 121.233 120.300 0.023 0.000 2.314 706 Y HA 0.134 4.686 4.550 0.004 0.000 0.334 706 Y C 1.067 176.961 175.900 -0.010 0.000 1.266 706 Y CA 0.088 58.190 58.100 0.003 0.000 1.391 706 Y CB 0.857 39.307 38.460 -0.016 0.000 1.306 706 Y HN 0.275 nan 8.280 nan 0.000 0.558 707 Q N 0.917 120.806 119.800 0.148 0.000 2.456 707 Q HA 0.589 4.931 4.340 0.004 0.000 0.284 707 Q C -3.048 172.923 176.000 -0.048 0.000 1.061 707 Q CA -2.469 53.352 55.803 0.031 0.000 0.799 707 Q CB 1.614 30.354 28.738 0.004 0.000 1.445 707 Q HN 0.280 nan 8.270 nan 0.000 0.411 708 P HA 0.114 nan 4.420 nan 0.000 0.272 708 P C -0.842 176.243 177.300 -0.358 0.000 1.223 708 P CA -0.154 62.830 63.100 -0.194 0.000 0.784 708 P CB 0.379 31.975 31.700 -0.173 0.000 0.923 709 D N 2.755 122.831 120.400 -0.540 0.000 2.455 709 D HA -0.003 4.640 4.640 0.004 0.000 0.241 709 D C -1.263 174.356 176.300 -1.135 0.000 1.138 709 D CA -0.746 52.630 54.000 -1.040 0.000 0.877 709 D CB 0.496 40.330 40.800 -1.610 0.000 1.187 709 D HN 0.269 nan 8.370 nan 0.000 0.451 710 P HA -0.086 nan 4.420 nan 0.000 0.225 710 P C 1.352 178.078 177.300 -0.957 0.000 1.156 710 P CA 0.773 63.247 63.100 -1.043 0.000 0.787 710 P CB -0.098 30.753 31.700 -1.414 0.000 0.802 711 W N 0.281 121.118 121.300 -0.771 0.000 2.525 711 W HA 0.073 4.736 4.660 0.004 0.000 0.259 711 W C 1.333 177.864 176.519 0.019 0.000 1.253 711 W CA 0.340 57.550 57.345 -0.224 0.000 1.262 711 W CB -2.102 27.407 29.460 0.082 0.000 1.122 711 W HN -0.171 nan 8.180 nan 0.000 0.607 712 N N 0.407 118.967 118.700 -0.233 0.000 2.416 712 N HA -0.066 4.677 4.740 0.004 0.000 0.177 712 N C 1.616 177.104 175.510 -0.037 0.000 1.036 712 N CA 2.170 55.178 53.050 -0.069 0.000 0.901 712 N CB -0.309 38.069 38.487 -0.182 0.000 0.976 712 N HN 0.499 nan 8.380 nan 0.000 0.444 713 T N -3.677 110.817 114.554 -0.100 0.000 2.978 713 T HA 0.053 4.406 4.350 0.004 0.000 0.248 713 T C 0.716 175.407 174.700 -0.014 0.000 1.018 713 T CA -0.202 61.861 62.100 -0.062 0.000 1.026 713 T CB -0.214 68.587 68.868 -0.111 0.000 1.032 713 T HN 0.073 nan 8.240 nan 0.000 0.485 714 H N 1.716 120.722 119.070 -0.107 0.000 3.001 714 H HA 0.369 4.927 4.556 0.004 0.000 0.334 714 H C -0.527 174.742 175.328 -0.099 0.000 1.034 714 H CA 0.060 56.028 56.048 -0.134 0.000 1.420 714 H CB 0.406 30.060 29.762 -0.181 0.000 1.405 714 H HN 0.067 nan 8.280 nan 0.000 0.593 715 V N 7.220 126.681 119.914 -0.756 0.000 2.353 715 V HA 0.010 4.133 4.120 0.004 0.000 0.264 715 V C -0.217 175.484 176.094 -0.654 0.000 1.049 715 V CA -0.475 61.547 62.300 -0.463 0.000 0.896 715 V CB -0.399 31.255 31.823 -0.282 0.000 1.025 715 V HN 0.733 nan 8.190 nan 0.000 0.475 716 W N 4.823 126.027 121.300 -0.160 0.000 2.253 716 W HA 0.264 4.927 4.660 0.004 0.000 0.322 716 W C 1.295 177.809 176.519 -0.009 0.000 1.342 716 W CA -0.197 57.167 57.345 0.031 0.000 1.218 716 W CB 0.665 30.203 29.460 0.129 0.000 1.205 716 W HN 0.505 nan 8.180 nan 0.000 0.551 717 K N 2.347 122.890 120.400 0.237 0.000 2.276 717 K HA 0.305 4.627 4.320 0.004 0.000 0.198 717 K C 0.985 177.678 176.600 0.155 0.000 1.052 717 K CA 0.706 57.072 56.287 0.132 0.000 0.984 717 K CB 0.075 32.614 32.500 0.065 0.000 0.836 717 K HN 0.705 nan 8.250 nan 0.000 0.490 718 G N 0.000 108.936 108.800 0.226 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 45.191 45.100 0.152 0.000 0.502 718 G HN 0.000 nan 8.290 nan 0.000 0.925