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 1om4_1_B DATA FIRST_RESID 299 DATA SEQUENCE RFLKVKNWET DVVLTDTLHL KSTLETGCTE HICMGSIMLP XXXXXXXXXV DATA SEQUENCE RTKDQLFPLA KEFLDQYYSS IKRFGSKAHM DRLEEVNKEI ESTSTYQLKD DATA SEQUENCE TELIYGAKHA WRNASRCVGR IQWSKLQVFD ARDCTTAHGM FNYICNHVKY DATA SEQUENCE ATNKGNLRSA ITIFPQRTDG KHDFRVWNSQ LIRYAGYKQP DGSTLGDPAN DATA SEQUENCE VQFTEICIQQ GWKAPRGRFD VLPLLLQANG NDPELFQIPP ELVLEVPIRH DATA SEQUENCE PKFDWFKDLG LKWYGLPAVS NMLLEIGGLE FSACPFSGWY MGTEIGVRDY DATA SEQUENCE CDNSRYNILE EVAKKMDLDM RKTSSLWKDQ ALVEINIAVL YSFQSDKVTI DATA SEQUENCE VDHHSATESF IKHMENEYRC RGGCPADWVW IVPPMSGSIT PVFHQEMLNY DATA SEQUENCE RLTPSFEYQP DPWNTHVWKG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 299 R HA 0.000 nan 4.340 nan 0.000 0.208 299 R C 0.000 176.246 176.300 -0.089 0.000 0.893 299 R CA 0.000 56.102 56.100 0.003 0.000 0.921 299 R CB 0.000 30.343 30.300 0.072 0.000 0.687 300 F N 4.055 124.066 119.950 0.102 0.000 2.469 300 F HA 0.574 5.103 4.527 0.004 0.000 0.332 300 F C -0.097 175.740 175.800 0.062 0.000 1.103 300 F CA -0.677 57.390 58.000 0.113 0.000 0.979 300 F CB 1.659 40.696 39.000 0.062 0.000 1.137 300 F HN 0.126 nan 8.300 nan 0.000 0.463 301 L N 3.608 124.933 121.223 0.170 0.000 2.362 301 L HA 0.517 4.859 4.340 0.004 0.000 0.275 301 L C -0.625 176.307 176.870 0.103 0.000 0.998 301 L CA -0.829 54.028 54.840 0.027 0.000 0.820 301 L CB 2.137 44.050 42.059 -0.244 0.000 1.270 301 L HN 0.575 nan 8.230 nan 0.000 0.415 302 K N 2.601 123.052 120.400 0.084 0.000 2.156 302 K HA 0.723 5.046 4.320 0.004 0.000 0.254 302 K C -0.963 175.671 176.600 0.057 0.000 0.950 302 K CA -0.771 55.563 56.287 0.077 0.000 0.849 302 K CB 2.701 35.224 32.500 0.039 0.000 1.100 302 K HN 0.381 nan 8.250 nan 0.000 0.434 303 V N -1.123 118.807 119.914 0.028 0.000 2.735 303 V HA 0.585 4.708 4.120 0.004 0.000 0.310 303 V C -0.803 175.252 176.094 -0.064 0.000 1.061 303 V CA -0.959 61.350 62.300 0.014 0.000 0.913 303 V CB 1.650 33.492 31.823 0.032 0.000 1.005 303 V HN 0.780 nan 8.190 nan 0.000 0.428 304 K N 3.064 123.432 120.400 -0.053 0.000 2.316 304 K HA 0.459 4.782 4.320 0.004 0.000 0.251 304 K C -1.036 175.494 176.600 -0.117 0.000 0.934 304 K CA -0.695 55.480 56.287 -0.187 0.000 0.802 304 K CB 1.973 34.222 32.500 -0.419 0.000 1.171 304 K HN 0.908 nan 8.250 nan 0.000 0.426 305 N N 3.939 122.564 118.700 -0.126 0.000 2.437 305 N HA 0.099 4.841 4.740 0.004 0.000 0.259 305 N C -0.415 175.088 175.510 -0.011 0.000 0.983 305 N CA -0.347 52.731 53.050 0.046 0.000 0.937 305 N CB 0.463 38.980 38.487 0.050 0.000 1.122 305 N HN 0.653 nan 8.380 nan 0.000 0.499 306 W N 2.123 123.500 121.300 0.129 0.000 3.204 306 W HA 0.134 4.796 4.660 0.003 0.000 0.249 306 W C 1.844 178.419 176.519 0.094 0.000 1.322 306 W CA -0.184 57.231 57.345 0.117 0.000 1.593 306 W CB 0.277 29.827 29.460 0.150 0.000 1.122 306 W HN 0.664 nan 8.180 nan 0.000 0.710 307 E N -0.492 119.836 120.200 0.213 0.000 2.372 307 E HA -0.069 4.283 4.350 0.004 0.000 0.201 307 E C 1.811 178.427 176.600 0.025 0.000 0.938 307 E CA 1.469 57.904 56.400 0.059 0.000 0.944 307 E CB 0.302 29.968 29.700 -0.057 0.000 0.937 307 E HN 0.188 nan 8.360 nan 0.000 0.495 308 T N -3.078 111.488 114.554 0.021 0.000 2.975 308 T HA 0.157 4.510 4.350 0.004 0.000 0.257 308 T C 0.337 175.008 174.700 -0.050 0.000 1.003 308 T CA 0.371 62.464 62.100 -0.012 0.000 0.932 308 T CB 0.390 69.254 68.868 -0.008 0.000 1.087 308 T HN -0.015 nan 8.240 nan 0.000 0.512 309 D N 0.200 120.546 120.400 -0.091 0.000 2.978 309 D HA -0.124 4.518 4.640 0.004 0.000 0.205 309 D C -0.039 176.167 176.300 -0.157 0.000 1.093 309 D CA 0.643 54.544 54.000 -0.166 0.000 1.006 309 D CB -1.937 38.789 40.800 -0.125 0.000 1.116 309 D HN 0.480 nan 8.370 nan 0.000 0.419 310 V N 0.907 120.752 119.914 -0.116 0.000 2.599 310 V HA 0.157 4.280 4.120 0.004 0.000 0.300 310 V C 0.930 176.939 176.094 -0.142 0.000 1.034 310 V CA 0.040 62.275 62.300 -0.109 0.000 1.115 310 V CB 1.492 33.264 31.823 -0.085 0.000 0.934 310 V HN -0.025 nan 8.190 nan 0.000 0.485 311 V N 6.936 126.771 119.914 -0.133 0.000 2.495 311 V HA 0.512 4.635 4.120 0.004 0.000 0.298 311 V C -0.103 175.916 176.094 -0.125 0.000 1.031 311 V CA -0.530 61.689 62.300 -0.136 0.000 0.871 311 V CB 1.645 33.397 31.823 -0.119 0.000 0.988 311 V HN 0.621 nan 8.190 nan 0.000 0.432 312 L N 3.276 124.399 121.223 -0.168 0.000 2.330 312 L HA 0.702 5.044 4.340 0.004 0.000 0.271 312 L C -0.010 176.870 176.870 0.017 0.000 1.013 312 L CA -0.440 54.288 54.840 -0.187 0.000 0.816 312 L CB 2.356 44.004 42.059 -0.685 0.000 1.287 312 L HN 0.534 nan 8.230 nan 0.000 0.435 313 T N 0.162 114.835 114.554 0.198 0.000 2.779 313 T HA 0.236 4.588 4.350 0.004 0.000 0.280 313 T C -0.861 174.085 174.700 0.409 0.000 0.987 313 T CA -0.467 61.805 62.100 0.287 0.000 0.966 313 T CB 1.494 70.513 68.868 0.252 0.000 0.933 313 T HN 0.439 nan 8.240 nan 0.000 0.442 314 D N 1.929 122.537 120.400 0.347 0.000 2.256 314 D HA 0.315 4.957 4.640 0.004 0.000 0.240 314 D C 0.690 177.102 176.300 0.188 0.000 1.062 314 D CA -0.388 53.739 54.000 0.211 0.000 0.832 314 D CB 1.749 42.670 40.800 0.201 0.000 1.135 314 D HN 0.640 nan 8.370 nan 0.000 0.484 315 T N 0.805 115.383 114.554 0.041 0.000 2.969 315 T HA -0.026 4.327 4.350 0.004 0.000 0.258 315 T C 1.762 176.293 174.700 -0.282 0.000 0.962 315 T CA -0.244 61.750 62.100 -0.177 0.000 0.903 315 T CB 0.063 68.760 68.868 -0.286 0.000 1.177 315 T HN 0.235 nan 8.240 nan 0.000 0.511 316 L N 3.332 124.458 121.223 -0.162 0.000 2.131 316 L HA -0.073 4.269 4.340 0.004 0.000 0.210 316 L C 2.530 179.175 176.870 -0.374 0.000 1.092 316 L CA 1.980 56.709 54.840 -0.185 0.000 0.759 316 L CB -0.973 41.055 42.059 -0.052 0.000 0.903 316 L HN 0.593 nan 8.230 nan 0.000 0.435 317 H N -0.989 117.672 119.070 -0.680 0.000 2.518 317 H HA -0.157 4.402 4.556 0.004 0.000 0.292 317 H C 1.884 176.862 175.328 -0.583 0.000 1.068 317 H CA 1.514 56.842 56.048 -1.199 0.000 1.275 317 H CB -0.790 28.346 29.762 -1.043 0.000 1.375 317 H HN 0.457 nan 8.280 nan 0.000 0.563 318 L N 0.274 120.913 121.223 -0.974 0.000 2.376 318 L HA -0.052 4.290 4.340 0.004 0.000 0.219 318 L C 1.574 178.228 176.870 -0.360 0.000 1.133 318 L CA 0.740 55.184 54.840 -0.660 0.000 0.816 318 L CB -0.117 41.572 42.059 -0.617 0.000 0.933 318 L HN 0.067 nan 8.230 nan 0.000 0.449 319 K N -0.214 120.003 120.400 -0.305 0.000 2.410 319 K HA 0.152 4.474 4.320 0.004 0.000 0.200 319 K C 0.551 177.086 176.600 -0.110 0.000 1.023 319 K CA 0.053 56.238 56.287 -0.169 0.000 1.149 319 K CB 0.403 32.828 32.500 -0.126 0.000 0.859 319 K HN -0.005 nan 8.250 nan 0.000 0.514 320 S N 1.042 116.655 115.700 -0.145 0.000 2.513 320 S HA 0.181 4.653 4.470 0.004 0.000 0.276 320 S C 1.156 175.734 174.600 -0.036 0.000 1.254 320 S CA -0.172 57.999 58.200 -0.048 0.000 1.053 320 S CB 0.774 63.942 63.200 -0.052 0.000 0.958 320 S HN 0.448 nan 8.310 nan 0.000 0.491 321 T N 3.601 118.154 114.554 -0.003 0.000 3.114 321 T HA 0.319 4.672 4.350 0.004 0.000 0.240 321 T C 0.899 175.603 174.700 0.007 0.000 0.983 321 T CA -0.267 61.830 62.100 -0.005 0.000 1.151 321 T CB -0.696 68.171 68.868 -0.003 0.000 0.974 321 T HN 0.512 nan 8.240 nan 0.000 0.442 322 L N 2.134 123.366 121.223 0.016 0.000 2.492 322 L HA 0.238 4.581 4.340 0.004 0.000 0.280 322 L C 0.679 177.564 176.870 0.025 0.000 1.240 322 L CA -0.057 54.793 54.840 0.017 0.000 0.831 322 L CB 0.067 42.134 42.059 0.013 0.000 1.100 322 L HN 0.391 nan 8.230 nan 0.000 0.505 323 E N -0.332 119.880 120.200 0.021 0.000 2.312 323 E HA 0.140 4.492 4.350 0.004 0.000 0.259 323 E C 0.488 177.108 176.600 0.033 0.000 1.122 323 E CA 0.185 56.600 56.400 0.025 0.000 0.922 323 E CB 1.071 30.781 29.700 0.017 0.000 1.109 323 E HN 0.750 nan 8.360 nan 0.000 0.442 324 T N -3.001 111.575 114.554 0.037 0.000 2.999 324 T HA 0.300 4.652 4.350 0.004 0.000 0.247 324 T C 1.302 176.024 174.700 0.037 0.000 1.012 324 T CA 0.420 62.545 62.100 0.042 0.000 1.048 324 T CB 0.506 69.407 68.868 0.056 0.000 1.020 324 T HN 0.734 nan 8.240 nan 0.000 0.478 325 G N 0.419 109.238 108.800 0.032 0.000 2.253 325 G HA2 -0.172 3.791 3.960 0.004 0.000 0.209 325 G HA3 -0.172 3.791 3.960 0.004 0.000 0.209 325 G C 0.258 175.175 174.900 0.029 0.000 0.997 325 G CA -0.252 44.867 45.100 0.031 0.000 0.640 325 G HN 0.748 nan 8.290 nan 0.000 0.496 326 C N 1.421 120.739 119.300 0.030 0.000 2.347 326 C HA 0.956 5.418 4.460 0.004 0.000 0.366 326 C C 0.974 175.972 174.990 0.013 0.000 1.241 326 C CA 0.587 59.621 59.018 0.027 0.000 2.360 326 C CB 0.990 28.750 27.740 0.033 0.000 2.290 326 C HN 1.041 nan 8.230 nan 0.000 0.587 327 T N -1.951 112.608 114.554 0.008 0.000 2.754 327 T HA 0.382 4.735 4.350 0.004 0.000 0.296 327 T C -0.015 174.673 174.700 -0.019 0.000 1.205 327 T CA -0.491 61.592 62.100 -0.028 0.000 1.009 327 T CB 1.062 69.895 68.868 -0.059 0.000 1.368 327 T HN 0.468 nan 8.240 nan 0.000 0.509 328 E N -0.531 119.620 120.200 -0.081 0.000 2.472 328 E HA 0.051 4.404 4.350 0.004 0.000 0.200 328 E C 1.066 177.774 176.600 0.180 0.000 1.046 328 E CA 1.050 57.447 56.400 -0.004 0.000 0.871 328 E CB -0.327 29.340 29.700 -0.055 0.000 0.806 328 E HN 0.777 nan 8.360 nan 0.000 0.533 329 H N -1.427 117.649 119.070 0.009 0.000 3.046 329 H HA 0.409 4.967 4.556 0.004 0.000 0.262 329 H C 0.023 175.355 175.328 0.007 0.000 1.044 329 H CA -0.287 55.766 56.048 0.008 0.000 1.209 329 H CB 1.548 31.315 29.762 0.008 0.000 1.507 329 H HN 0.005 nan 8.280 nan 0.000 0.507 330 I N 0.852 121.494 120.570 0.120 0.000 2.680 330 I HA 0.200 4.373 4.170 0.004 0.000 0.291 330 I C -1.419 174.727 176.117 0.048 0.000 1.244 330 I CA -0.831 60.513 61.300 0.072 0.000 1.042 330 I CB 1.933 39.973 38.000 0.066 0.000 1.277 330 I HN 0.098 nan 8.210 nan 0.000 0.423 331 C N 7.997 127.319 119.300 0.037 0.000 2.330 331 C HA 0.547 5.009 4.460 0.004 0.000 0.344 331 C C 0.771 175.782 174.990 0.035 0.000 1.273 331 C CA -0.496 58.541 59.018 0.031 0.000 1.879 331 C CB 0.636 28.387 27.740 0.019 0.000 2.376 331 C HN 0.816 nan 8.230 nan 0.000 0.534 332 M N 5.030 124.655 119.600 0.041 0.000 2.685 332 M HA 0.192 4.674 4.480 0.004 0.000 0.355 332 M C 1.719 178.056 176.300 0.062 0.000 1.197 332 M CA 0.052 55.381 55.300 0.049 0.000 0.947 332 M CB -0.153 32.475 32.600 0.047 0.000 1.346 332 M HN 1.011 nan 8.290 nan 0.000 0.516 333 G N 1.259 110.095 108.800 0.060 0.000 2.501 333 G HA2 -0.190 3.773 3.960 0.004 0.000 0.220 333 G HA3 -0.190 3.773 3.960 0.004 0.000 0.220 333 G C 1.379 176.349 174.900 0.118 0.000 1.114 333 G CA 1.432 46.580 45.100 0.080 0.000 0.757 333 G HN 0.583 nan 8.290 nan 0.000 0.559 334 S N -0.479 115.285 115.700 0.107 0.000 2.539 334 S HA 0.364 4.837 4.470 0.004 0.000 0.221 334 S C 0.610 175.293 174.600 0.139 0.000 0.987 334 S CA -0.623 57.660 58.200 0.137 0.000 0.929 334 S CB 0.196 63.459 63.200 0.105 0.000 0.832 334 S HN 0.004 nan 8.310 nan 0.000 0.492 335 I N 2.651 123.292 120.570 0.117 0.000 2.471 335 I HA 0.217 4.389 4.170 0.004 0.000 0.286 335 I C 1.459 177.660 176.117 0.140 0.000 1.079 335 I CA -0.108 61.256 61.300 0.106 0.000 1.398 335 I CB 0.581 38.627 38.000 0.077 0.000 1.403 335 I HN 0.307 nan 8.210 nan 0.000 0.530 336 M N 7.181 126.870 119.600 0.149 0.000 2.065 336 M HA -0.070 4.413 4.480 0.004 0.000 0.259 336 M C 0.372 176.743 176.300 0.118 0.000 1.069 336 M CA 2.164 57.576 55.300 0.186 0.000 1.110 336 M CB 0.109 32.794 32.600 0.140 0.000 1.328 336 M HN 0.488 nan 8.290 nan 0.000 0.405 337 L N 0.385 121.644 121.223 0.059 0.000 2.470 337 L HA 0.426 4.769 4.340 0.004 0.000 0.253 337 L C -2.041 174.865 176.870 0.061 0.000 1.163 337 L CA -1.945 52.927 54.840 0.053 0.000 0.932 337 L CB -0.019 42.014 42.059 -0.044 0.000 1.213 337 L HN 0.086 nan 8.230 nan 0.000 0.485 349 R N 2.978 123.477 120.500 -0.001 0.000 2.580 349 R HA 0.714 5.056 4.340 0.004 0.000 0.267 349 R C -0.163 176.148 176.300 0.019 0.000 1.125 349 R CA -0.227 55.879 56.100 0.010 0.000 1.188 349 R CB 1.288 31.595 30.300 0.012 0.000 1.155 349 R HN 0.754 nan 8.270 nan 0.000 0.586 350 T N 0.783 115.353 114.554 0.027 0.000 2.918 350 T HA 0.195 4.548 4.350 0.004 0.000 0.286 350 T C 0.900 175.627 174.700 0.046 0.000 1.026 350 T CA -0.821 61.297 62.100 0.031 0.000 1.031 350 T CB 1.796 70.679 68.868 0.025 0.000 1.046 350 T HN 0.409 nan 8.240 nan 0.000 0.479 351 K N 0.904 121.332 120.400 0.047 0.000 2.127 351 K HA -0.236 4.086 4.320 0.004 0.000 0.208 351 K C 1.698 178.341 176.600 0.072 0.000 1.047 351 K CA 1.932 58.257 56.287 0.062 0.000 0.927 351 K CB -0.120 32.403 32.500 0.039 0.000 0.716 351 K HN 0.612 nan 8.250 nan 0.000 0.450 352 D N 1.371 121.801 120.400 0.051 0.000 2.103 352 D HA -0.212 4.431 4.640 0.004 0.000 0.190 352 D C 1.941 178.280 176.300 0.066 0.000 0.997 352 D CA 1.788 55.819 54.000 0.052 0.000 0.833 352 D CB -0.012 40.808 40.800 0.033 0.000 0.961 352 D HN 0.295 nan 8.370 nan 0.000 0.447 353 Q N -0.538 119.294 119.800 0.055 0.000 2.444 353 Q HA -0.014 4.328 4.340 0.004 0.000 0.206 353 Q C 1.855 177.891 176.000 0.061 0.000 0.948 353 Q CA 0.226 56.059 55.803 0.050 0.000 0.946 353 Q CB 0.111 28.869 28.738 0.034 0.000 1.027 353 Q HN 0.375 nan 8.270 nan 0.000 0.513 354 L N -0.214 121.061 121.223 0.087 0.000 2.200 354 L HA 0.131 4.473 4.340 0.004 0.000 0.200 354 L C 1.991 178.929 176.870 0.113 0.000 1.072 354 L CA 1.064 55.969 54.840 0.108 0.000 0.787 354 L CB -0.638 41.502 42.059 0.134 0.000 0.957 354 L HN 0.114 nan 8.230 nan 0.000 0.459 355 F N 2.288 122.236 119.950 -0.002 0.000 2.161 355 F HA -0.060 4.469 4.527 0.004 0.000 0.300 355 F C -0.634 175.156 175.800 -0.018 0.000 1.089 355 F CA 1.496 59.470 58.000 -0.043 0.000 1.282 355 F CB -1.422 37.547 39.000 -0.052 0.000 1.010 355 F HN 0.185 nan 8.300 nan 0.000 0.485 356 P HA -0.182 nan 4.420 nan 0.000 0.217 356 P C 2.041 179.267 177.300 -0.124 0.000 1.150 356 P CA 1.633 64.663 63.100 -0.116 0.000 0.832 356 P CB -0.203 31.499 31.700 0.003 0.000 0.787 357 L N -0.813 120.376 121.223 -0.057 0.000 2.156 357 L HA -0.062 4.281 4.340 0.004 0.000 0.208 357 L C 2.777 179.654 176.870 0.013 0.000 1.095 357 L CA 1.268 56.107 54.840 -0.002 0.000 0.770 357 L CB -0.965 41.113 42.059 0.031 0.000 0.914 357 L HN -0.047 nan 8.230 nan 0.000 0.439 358 A N 0.170 122.935 122.820 -0.092 0.000 1.872 358 A HA -0.213 4.110 4.320 0.004 0.000 0.214 358 A C 2.386 179.874 177.584 -0.159 0.000 1.187 358 A CA 1.613 53.586 52.037 -0.106 0.000 0.614 358 A CB -0.344 18.394 19.000 -0.436 0.000 0.826 358 A HN 0.271 nan 8.150 nan 0.000 0.442 359 K N 0.008 120.136 120.400 -0.453 0.000 2.032 359 K HA -0.208 4.114 4.320 0.004 0.000 0.209 359 K C 1.902 178.455 176.600 -0.079 0.000 1.048 359 K CA 1.774 57.844 56.287 -0.362 0.000 0.927 359 K CB -0.217 31.972 32.500 -0.518 0.000 0.712 359 K HN 0.623 nan 8.250 nan 0.000 0.441 360 E N -0.231 119.947 120.200 -0.036 0.000 2.058 360 E HA -0.229 4.123 4.350 0.004 0.000 0.194 360 E C 1.899 178.565 176.600 0.110 0.000 0.997 360 E CA 1.574 58.001 56.400 0.045 0.000 0.801 360 E CB -0.284 29.443 29.700 0.045 0.000 0.746 360 E HN 0.331 nan 8.360 nan 0.000 0.450 361 F N 1.544 121.508 119.950 0.022 0.000 2.075 361 F HA -0.157 4.373 4.527 0.004 0.000 0.297 361 F C 1.957 177.819 175.800 0.105 0.000 1.113 361 F CA 1.323 59.369 58.000 0.076 0.000 1.218 361 F CB -0.262 38.793 39.000 0.092 0.000 0.984 361 F HN -0.102 nan 8.300 nan 0.000 0.472 362 L N -0.003 121.174 121.223 -0.077 0.000 2.131 362 L HA -0.214 4.128 4.340 0.004 0.000 0.210 362 L C 2.084 178.950 176.870 -0.006 0.000 1.092 362 L CA 1.334 56.133 54.840 -0.067 0.000 0.759 362 L CB -0.845 41.301 42.059 0.145 0.000 0.903 362 L HN 0.108 nan 8.230 nan 0.000 0.435 363 D N -0.258 120.178 120.400 0.059 0.000 2.117 363 D HA -0.175 4.467 4.640 0.004 0.000 0.198 363 D C 2.329 178.658 176.300 0.049 0.000 0.982 363 D CA 1.061 55.167 54.000 0.177 0.000 0.828 363 D CB -0.079 40.904 40.800 0.304 0.000 0.967 363 D HN 0.372 nan 8.370 nan 0.000 0.464 364 Q N -0.829 118.930 119.800 -0.069 0.000 2.084 364 Q HA -0.179 4.163 4.340 0.004 0.000 0.202 364 Q C 1.999 177.792 176.000 -0.344 0.000 0.978 364 Q CA 1.001 56.728 55.803 -0.126 0.000 0.844 364 Q CB -0.201 28.514 28.738 -0.038 0.000 0.898 364 Q HN 0.381 nan 8.270 nan 0.000 0.426 365 Y N -0.007 119.824 120.300 -0.782 0.000 2.114 365 Y HA -0.284 4.268 4.550 0.004 0.000 0.284 365 Y C 1.679 177.073 175.900 -0.843 0.000 1.143 365 Y CA 1.538 58.882 58.100 -1.260 0.000 1.135 365 Y CB -0.497 37.160 38.460 -1.339 0.000 0.980 365 Y HN 0.072 nan 8.280 nan 0.000 0.499 366 Y N -0.121 119.745 120.300 -0.724 0.000 2.333 366 Y HA -0.198 4.354 4.550 0.004 0.000 0.290 366 Y C 2.737 178.385 175.900 -0.420 0.000 1.144 366 Y CA 1.688 59.368 58.100 -0.699 0.000 1.228 366 Y CB -0.408 37.505 38.460 -0.912 0.000 0.985 366 Y HN 0.116 nan 8.280 nan 0.000 0.542 367 S N -0.796 114.813 115.700 -0.152 0.000 2.387 367 S HA -0.193 4.279 4.470 0.004 0.000 0.226 367 S C 2.265 176.758 174.600 -0.179 0.000 1.026 367 S CA 1.218 59.367 58.200 -0.084 0.000 0.972 367 S CB -0.554 62.574 63.200 -0.121 0.000 0.814 367 S HN 0.633 nan 8.310 nan 0.000 0.477 368 S N 2.701 118.228 115.700 -0.289 0.000 2.399 368 S HA -0.069 4.403 4.470 0.004 0.000 0.231 368 S C 1.646 176.100 174.600 -0.243 0.000 1.022 368 S CA 1.133 59.208 58.200 -0.210 0.000 0.983 368 S CB -0.834 62.259 63.200 -0.177 0.000 0.803 368 S HN 0.722 nan 8.310 nan 0.000 0.480 369 I N -2.432 117.880 120.570 -0.430 0.000 3.861 369 I HA 0.406 4.578 4.170 0.004 0.000 0.329 369 I C 0.091 176.086 176.117 -0.203 0.000 1.321 369 I CA -0.492 60.597 61.300 -0.351 0.000 1.126 369 I CB -0.560 37.102 38.000 -0.563 0.000 1.018 369 I HN 0.011 nan 8.210 nan 0.000 0.407 370 K N 2.011 122.326 120.400 -0.143 0.000 3.150 370 K HA -0.146 4.176 4.320 0.004 0.000 0.267 370 K C -0.020 176.572 176.600 -0.013 0.000 1.028 370 K CA 0.325 56.580 56.287 -0.055 0.000 0.753 370 K CB -0.811 31.664 32.500 -0.042 0.000 1.288 370 K HN 0.493 nan 8.250 nan 0.000 0.473 371 R N -0.073 120.432 120.500 0.008 0.000 2.616 371 R HA 0.133 4.475 4.340 0.004 0.000 0.427 371 R C -0.199 176.192 176.300 0.152 0.000 1.030 371 R CA -0.377 55.776 56.100 0.088 0.000 1.133 371 R CB -0.011 30.366 30.300 0.128 0.000 1.444 371 R HN 0.172 nan 8.270 nan 0.000 0.578 372 F N 1.335 121.290 119.950 0.009 0.000 2.578 372 F HA 0.255 4.784 4.527 0.004 0.000 0.376 372 F C 1.464 177.363 175.800 0.165 0.000 1.085 372 F CA 1.922 59.969 58.000 0.078 0.000 1.260 372 F CB 0.682 39.691 39.000 0.014 0.000 1.095 372 F HN 0.529 nan 8.300 nan 0.000 0.573 373 G N 2.985 111.641 108.800 -0.240 0.000 2.199 373 G HA2 -0.304 3.658 3.960 0.004 0.000 0.254 373 G HA3 -0.304 3.658 3.960 0.004 0.000 0.254 373 G C 0.386 175.193 174.900 -0.155 0.000 0.982 373 G CA 0.296 45.226 45.100 -0.284 0.000 0.632 373 G HN 1.183 nan 8.290 nan 0.000 0.529 374 S N -0.200 115.462 115.700 -0.063 0.000 2.596 374 S HA 0.424 4.896 4.470 0.004 0.000 0.260 374 S C 1.372 175.907 174.600 -0.108 0.000 1.336 374 S CA 0.743 58.913 58.200 -0.050 0.000 0.993 374 S CB 1.551 64.758 63.200 0.012 0.000 0.923 374 S HN 0.542 nan 8.310 nan 0.000 0.567 375 K N 0.505 120.860 120.400 -0.075 0.000 2.097 375 K HA -0.083 4.239 4.320 0.004 0.000 0.205 375 K C 2.227 178.772 176.600 -0.092 0.000 1.050 375 K CA 1.155 57.391 56.287 -0.086 0.000 0.938 375 K CB -0.849 31.621 32.500 -0.049 0.000 0.718 375 K HN 0.750 nan 8.250 nan 0.000 0.442 376 A N 0.578 123.367 122.820 -0.051 0.000 1.902 376 A HA -0.234 4.089 4.320 0.004 0.000 0.217 376 A C 2.031 179.487 177.584 -0.212 0.000 1.181 376 A CA 1.786 53.812 52.037 -0.019 0.000 0.623 376 A CB -0.940 18.133 19.000 0.122 0.000 0.818 376 A HN 0.631 nan 8.150 nan 0.000 0.443 377 H N -1.328 117.371 119.070 -0.618 0.000 2.293 377 H HA -0.114 4.444 4.556 0.004 0.000 0.300 377 H C 2.087 177.028 175.328 -0.644 0.000 1.082 377 H CA 1.508 56.825 56.048 -1.217 0.000 1.308 377 H CB -0.078 29.106 29.762 -0.964 0.000 1.375 377 H HN 0.322 nan 8.280 nan 0.000 0.495 378 M N 0.830 120.177 119.600 -0.421 0.000 2.117 378 M HA -0.153 4.329 4.480 0.004 0.000 0.262 378 M C 1.641 177.819 176.300 -0.203 0.000 1.065 378 M CA 1.132 56.215 55.300 -0.362 0.000 1.114 378 M CB -0.669 31.760 32.600 -0.285 0.000 1.361 378 M HN 0.363 nan 8.290 nan 0.000 0.408 379 D N -0.206 120.107 120.400 -0.146 0.000 2.117 379 D HA -0.151 4.491 4.640 0.004 0.000 0.197 379 D C 2.080 178.356 176.300 -0.041 0.000 0.987 379 D CA 1.100 55.055 54.000 -0.074 0.000 0.829 379 D CB -0.312 40.463 40.800 -0.041 0.000 0.961 379 D HN 0.151 nan 8.370 nan 0.000 0.460 380 R N 0.888 121.362 120.500 -0.044 0.000 2.081 380 R HA -0.018 4.325 4.340 0.004 0.000 0.235 380 R C 2.336 178.661 176.300 0.042 0.000 1.131 380 R CA 0.908 57.031 56.100 0.038 0.000 0.960 380 R CB -0.847 29.521 30.300 0.114 0.000 0.856 380 R HN 0.184 nan 8.270 nan 0.000 0.436 381 L N 0.126 121.345 121.223 -0.006 0.000 2.046 381 L HA -0.150 4.192 4.340 0.004 0.000 0.208 381 L C 2.564 179.505 176.870 0.118 0.000 1.077 381 L CA 1.946 56.825 54.840 0.064 0.000 0.747 381 L CB -0.535 41.515 42.059 -0.015 0.000 0.896 381 L HN 0.409 nan 8.230 nan 0.000 0.432 382 E N 0.180 120.388 120.200 0.013 0.000 2.072 382 E HA -0.280 4.072 4.350 0.004 0.000 0.191 382 E C 2.101 178.693 176.600 -0.014 0.000 0.985 382 E CA 1.250 57.635 56.400 -0.024 0.000 0.801 382 E CB 0.065 29.735 29.700 -0.051 0.000 0.750 382 E HN 0.418 nan 8.360 nan 0.000 0.452 383 E N -0.111 120.096 120.200 0.012 0.000 2.085 383 E HA -0.183 4.169 4.350 0.004 0.000 0.194 383 E C 2.082 178.707 176.600 0.042 0.000 0.994 383 E CA 1.380 57.796 56.400 0.027 0.000 0.801 383 E CB 0.164 29.893 29.700 0.049 0.000 0.743 383 E HN 0.153 nan 8.360 nan 0.000 0.453 384 V N 1.384 121.334 119.914 0.061 0.000 2.358 384 V HA -0.250 3.872 4.120 0.004 0.000 0.246 384 V C 2.272 178.392 176.094 0.043 0.000 1.047 384 V CA 2.025 64.343 62.300 0.029 0.000 1.035 384 V CB -0.801 30.967 31.823 -0.090 0.000 0.658 384 V HN 0.404 nan 8.190 nan 0.000 0.452 385 N N 0.007 118.736 118.700 0.048 0.000 2.043 385 N HA -0.240 4.502 4.740 0.004 0.000 0.193 385 N C 1.945 177.330 175.510 -0.208 0.000 1.037 385 N CA 1.471 54.317 53.050 -0.340 0.000 0.851 385 N CB -0.030 38.025 38.487 -0.720 0.000 1.027 385 N HN 0.464 nan 8.380 nan 0.000 0.422 386 K N 0.683 121.009 120.400 -0.123 0.000 2.063 386 K HA -0.193 4.129 4.320 0.004 0.000 0.208 386 K C 1.981 178.564 176.600 -0.029 0.000 1.048 386 K CA 1.240 57.481 56.287 -0.077 0.000 0.928 386 K CB -0.147 32.324 32.500 -0.048 0.000 0.713 386 K HN 0.313 nan 8.250 nan 0.000 0.442 387 E N 0.962 121.169 120.200 0.011 0.000 2.077 387 E HA -0.187 4.165 4.350 0.004 0.000 0.193 387 E C 1.992 178.632 176.600 0.066 0.000 0.989 387 E CA 1.032 57.466 56.400 0.057 0.000 0.800 387 E CB 0.013 29.784 29.700 0.118 0.000 0.746 387 E HN 0.232 nan 8.360 nan 0.000 0.452 388 I N 1.334 121.943 120.570 0.064 0.000 2.113 388 I HA -0.306 3.866 4.170 0.004 0.000 0.238 388 I C 2.578 178.710 176.117 0.026 0.000 1.070 388 I CA 1.809 63.156 61.300 0.079 0.000 1.332 388 I CB -0.552 37.505 38.000 0.095 0.000 1.044 388 I HN 0.251 nan 8.210 nan 0.000 0.402 389 E N 0.303 120.487 120.200 -0.027 0.000 2.204 389 E HA -0.234 4.118 4.350 0.004 0.000 0.195 389 E C 2.119 178.709 176.600 -0.017 0.000 0.990 389 E CA 1.640 58.018 56.400 -0.037 0.000 0.821 389 E CB -0.287 29.366 29.700 -0.079 0.000 0.750 389 E HN 0.350 nan 8.360 nan 0.000 0.477 390 S N 0.224 115.919 115.700 -0.008 0.000 2.388 390 S HA -0.070 4.403 4.470 0.004 0.000 0.223 390 S C 2.023 176.630 174.600 0.012 0.000 1.034 390 S CA 1.444 59.644 58.200 0.000 0.000 0.963 390 S CB -0.178 63.024 63.200 0.003 0.000 0.827 390 S HN 0.556 nan 8.310 nan 0.000 0.481 391 T N -3.066 111.503 114.554 0.026 0.000 3.043 391 T HA 0.409 4.761 4.350 0.004 0.000 0.272 391 T C 0.636 175.356 174.700 0.033 0.000 0.990 391 T CA 0.735 62.852 62.100 0.028 0.000 0.897 391 T CB 0.144 69.034 68.868 0.036 0.000 1.111 391 T HN 0.250 nan 8.240 nan 0.000 0.529 392 S N -0.558 115.166 115.700 0.040 0.000 2.857 392 S HA -0.160 4.312 4.470 0.004 0.000 0.268 392 S C 0.345 174.990 174.600 0.075 0.000 1.297 392 S CA 1.543 59.771 58.200 0.046 0.000 1.280 392 S CB -1.955 61.261 63.200 0.027 0.000 1.562 392 S HN 0.989 nan 8.310 nan 0.000 0.661 393 T N -0.825 113.790 114.554 0.102 0.000 2.626 393 T HA 0.691 5.043 4.350 0.004 0.000 0.299 393 T C -2.087 172.772 174.700 0.265 0.000 1.181 393 T CA 0.009 62.199 62.100 0.150 0.000 1.053 393 T CB 1.464 70.351 68.868 0.031 0.000 1.566 393 T HN 0.785 nan 8.240 nan 0.000 0.486 394 Y N -0.512 119.798 120.300 0.017 0.000 2.641 394 Y HA 0.752 5.304 4.550 0.004 0.000 0.333 394 Y C -1.589 174.329 175.900 0.030 0.000 1.174 394 Y CA -1.253 56.869 58.100 0.037 0.000 1.057 394 Y CB 0.950 39.453 38.460 0.072 0.000 1.322 394 Y HN 0.363 nan 8.280 nan 0.000 0.457 395 Q N 2.870 122.687 119.800 0.029 0.000 2.282 395 Q HA 0.494 4.837 4.340 0.004 0.000 0.260 395 Q C -0.818 175.195 176.000 0.023 0.000 0.964 395 Q CA -0.772 54.999 55.803 -0.054 0.000 0.880 395 Q CB 2.701 31.451 28.738 0.019 0.000 1.286 395 Q HN 0.811 nan 8.270 nan 0.000 0.445 396 L N 1.940 123.140 121.223 -0.038 0.000 2.418 396 L HA 0.265 4.608 4.340 0.004 0.000 0.265 396 L C 0.781 177.677 176.870 0.042 0.000 1.143 396 L CA -0.540 54.330 54.840 0.050 0.000 0.809 396 L CB 0.382 42.446 42.059 0.008 0.000 1.124 396 L HN 0.204 nan 8.230 nan 0.000 0.456 397 K N 1.225 121.650 120.400 0.041 0.000 2.168 397 K HA 0.070 4.393 4.320 0.004 0.000 0.258 397 K C 0.415 176.997 176.600 -0.030 0.000 1.010 397 K CA -0.397 55.896 56.287 0.010 0.000 0.929 397 K CB 0.767 33.269 32.500 0.002 0.000 0.998 397 K HN 0.445 nan 8.250 nan 0.000 0.479 398 D N 0.698 121.083 120.400 -0.024 0.000 2.116 398 D HA -0.178 4.465 4.640 0.004 0.000 0.193 398 D C 1.697 177.971 176.300 -0.044 0.000 0.998 398 D CA 2.253 56.231 54.000 -0.037 0.000 0.836 398 D CB -0.304 40.483 40.800 -0.022 0.000 0.951 398 D HN 0.751 nan 8.370 nan 0.000 0.449 399 T N -0.912 113.616 114.554 -0.042 0.000 2.746 399 T HA -0.162 4.190 4.350 0.004 0.000 0.267 399 T C 1.747 176.382 174.700 -0.108 0.000 1.039 399 T CA 1.274 63.356 62.100 -0.029 0.000 1.142 399 T CB -0.457 68.421 68.868 0.016 0.000 0.866 399 T HN 0.262 nan 8.240 nan 0.000 0.444 400 E N 0.865 120.892 120.200 -0.290 0.000 2.150 400 E HA 0.044 4.396 4.350 0.004 0.000 0.193 400 E C 2.080 178.727 176.600 0.077 0.000 0.985 400 E CA 0.665 56.887 56.400 -0.296 0.000 0.814 400 E CB -0.273 29.293 29.700 -0.223 0.000 0.752 400 E HN 0.319 nan 8.360 nan 0.000 0.466 401 L N 1.046 122.255 121.223 -0.024 0.000 2.056 401 L HA -0.117 4.226 4.340 0.004 0.000 0.207 401 L C 2.033 178.868 176.870 -0.057 0.000 1.078 401 L CA 1.453 56.234 54.840 -0.097 0.000 0.749 401 L CB -0.130 41.828 42.059 -0.168 0.000 0.901 401 L HN 0.091 nan 8.230 nan 0.000 0.433 402 I N -1.642 118.924 120.570 -0.005 0.000 2.179 402 I HA -0.343 3.829 4.170 0.004 0.000 0.242 402 I C 2.409 178.611 176.117 0.142 0.000 1.088 402 I CA 1.735 63.052 61.300 0.029 0.000 1.357 402 I CB -0.534 37.485 38.000 0.031 0.000 1.051 402 I HN 0.348 nan 8.210 nan 0.000 0.409 403 Y N 1.799 122.171 120.300 0.121 0.000 2.165 403 Y HA -0.207 4.345 4.550 0.004 0.000 0.286 403 Y C 2.374 178.462 175.900 0.314 0.000 1.155 403 Y CA 1.687 59.943 58.100 0.260 0.000 1.164 403 Y CB -0.796 37.817 38.460 0.256 0.000 0.978 403 Y HN 0.081 nan 8.280 nan 0.000 0.513 404 G N -0.112 108.849 108.800 0.269 0.000 2.421 404 G HA2 -0.268 3.694 3.960 0.004 0.000 0.216 404 G HA3 -0.268 3.694 3.960 0.004 0.000 0.216 404 G C 1.823 176.681 174.900 -0.070 0.000 1.171 404 G CA 1.074 46.234 45.100 0.100 0.000 0.775 404 G HN 0.623 nan 8.290 nan 0.000 0.543 405 A N 0.795 123.568 122.820 -0.079 0.000 1.902 405 A HA -0.008 4.314 4.320 0.004 0.000 0.217 405 A C 2.308 179.921 177.584 0.048 0.000 1.181 405 A CA 1.985 53.970 52.037 -0.087 0.000 0.623 405 A CB -0.360 18.599 19.000 -0.069 0.000 0.818 405 A HN 0.381 nan 8.150 nan 0.000 0.443 406 K N -1.395 119.081 120.400 0.126 0.000 2.097 406 K HA -0.160 4.162 4.320 0.004 0.000 0.206 406 K C 1.891 178.569 176.600 0.130 0.000 1.049 406 K CA 1.696 58.138 56.287 0.258 0.000 0.933 406 K CB -0.283 32.393 32.500 0.294 0.000 0.717 406 K HN 0.643 nan 8.250 nan 0.000 0.442 407 H N -0.188 118.807 119.070 -0.124 0.000 2.470 407 H HA 0.074 4.632 4.556 0.004 0.000 0.289 407 H C 1.840 177.028 175.328 -0.234 0.000 1.033 407 H CA 1.014 56.881 56.048 -0.302 0.000 1.331 407 H CB 0.007 29.496 29.762 -0.454 0.000 1.414 407 H HN 0.239 nan 8.280 nan 0.000 0.545 408 A N 0.384 123.115 122.820 -0.150 0.000 1.902 408 A HA -0.195 4.127 4.320 0.004 0.000 0.217 408 A C 2.025 179.572 177.584 -0.061 0.000 1.181 408 A CA 1.410 53.239 52.037 -0.346 0.000 0.623 408 A CB -0.868 17.569 19.000 -0.939 0.000 0.818 408 A HN 0.590 nan 8.150 nan 0.000 0.443 409 W N 0.922 122.175 121.300 -0.079 0.000 2.379 409 W HA -0.094 4.568 4.660 0.004 0.000 0.307 409 W C 2.319 178.780 176.519 -0.098 0.000 1.200 409 W CA 1.424 58.783 57.345 0.024 0.000 1.297 409 W CB -0.744 28.738 29.460 0.038 0.000 1.140 409 W HN 0.362 nan 8.180 nan 0.000 0.507 410 R N 0.368 120.763 120.500 -0.175 0.000 2.139 410 R HA -0.195 4.147 4.340 0.004 0.000 0.243 410 R C 1.400 177.492 176.300 -0.347 0.000 1.145 410 R CA 1.866 57.601 56.100 -0.608 0.000 0.976 410 R CB -0.491 28.996 30.300 -1.355 0.000 0.866 410 R HN 0.096 nan 8.270 nan 0.000 0.449 411 N N 0.017 118.592 118.700 -0.207 0.000 2.336 411 N HA 0.045 4.788 4.740 0.004 0.000 0.189 411 N C -0.527 174.935 175.510 -0.079 0.000 1.113 411 N CA 0.535 53.499 53.050 -0.144 0.000 0.858 411 N CB 0.780 39.194 38.487 -0.122 0.000 0.970 411 N HN 0.148 nan 8.380 nan 0.000 0.471 412 A N 1.134 123.957 122.820 0.005 0.000 2.545 412 A HA 0.175 4.498 4.320 0.004 0.000 0.297 412 A C 1.475 179.050 177.584 -0.015 0.000 1.340 412 A CA -0.197 51.851 52.037 0.018 0.000 1.016 412 A CB -0.189 18.880 19.000 0.115 0.000 1.122 412 A HN 0.276 nan 8.150 nan 0.000 0.537 413 S N 2.873 118.525 115.700 -0.081 0.000 2.419 413 S HA -0.205 4.267 4.470 0.004 0.000 0.235 413 S C 1.478 176.040 174.600 -0.062 0.000 1.019 413 S CA 1.389 59.543 58.200 -0.076 0.000 0.982 413 S CB -0.246 62.880 63.200 -0.124 0.000 0.789 413 S HN 0.762 nan 8.310 nan 0.000 0.490 414 R N -0.412 120.016 120.500 -0.120 0.000 2.317 414 R HA 0.270 4.613 4.340 0.004 0.000 0.208 414 R C 0.134 176.456 176.300 0.036 0.000 0.914 414 R CA 0.015 56.063 56.100 -0.087 0.000 1.060 414 R CB -0.175 29.849 30.300 -0.461 0.000 1.015 414 R HN 0.425 nan 8.270 nan 0.000 0.498 415 C N 0.550 119.857 119.300 0.013 0.000 2.265 415 C HA 0.228 4.690 4.460 0.004 0.000 0.332 415 C C 1.860 176.825 174.990 -0.042 0.000 1.248 415 C CA -0.657 58.394 59.018 0.055 0.000 1.727 415 C CB 0.617 28.456 27.740 0.165 0.000 2.348 415 C HN 0.271 nan 8.230 nan 0.000 0.519 416 V N 5.889 125.731 119.914 -0.119 0.000 3.306 416 V HA 0.205 4.327 4.120 0.004 0.000 0.264 416 V C 1.789 177.909 176.094 0.044 0.000 1.149 416 V CA 2.067 64.186 62.300 -0.303 0.000 1.143 416 V CB -0.058 31.608 31.823 -0.263 0.000 0.767 416 V HN 1.070 nan 8.190 nan 0.000 0.476 417 G N -0.686 108.181 108.800 0.112 0.000 3.448 417 G HA2 0.054 4.016 3.960 0.004 0.000 0.261 417 G HA3 0.054 4.016 3.960 0.004 0.000 0.261 417 G C 1.196 176.158 174.900 0.103 0.000 1.173 417 G CA -0.356 44.824 45.100 0.134 0.000 0.835 417 G HN 0.421 nan 8.290 nan 0.000 0.534 418 R N -0.150 120.377 120.500 0.046 0.000 2.341 418 R HA 0.099 4.441 4.340 0.004 0.000 0.213 418 R C 1.987 177.805 176.300 -0.803 0.000 1.082 418 R CA 0.165 56.036 56.100 -0.381 0.000 1.017 418 R CB -0.159 30.036 30.300 -0.175 0.000 0.860 418 R HN 0.465 nan 8.270 nan 0.000 0.473 419 I N 0.887 121.087 120.570 -0.617 0.000 2.567 419 I HA -0.242 3.930 4.170 0.004 0.000 0.257 419 I C 1.210 177.125 176.117 -0.336 0.000 1.184 419 I CA 1.279 62.275 61.300 -0.506 0.000 1.451 419 I CB 0.170 38.109 38.000 -0.100 0.000 1.089 419 I HN 0.200 nan 8.210 nan 0.000 0.441 420 Q N 0.523 120.093 119.800 -0.383 0.000 2.360 420 Q HA -0.089 4.253 4.340 0.004 0.000 0.202 420 Q C 1.596 177.072 176.000 -0.874 0.000 0.915 420 Q CA 0.306 55.875 55.803 -0.389 0.000 0.943 420 Q CB -0.180 28.503 28.738 -0.091 0.000 1.064 420 Q HN 0.785 nan 8.270 nan 0.000 0.511 421 W N 1.365 121.869 121.300 -1.326 0.000 2.325 421 W HA -0.226 4.436 4.660 0.004 0.000 0.299 421 W C 1.301 177.442 176.519 -0.629 0.000 1.215 421 W CA 1.598 58.033 57.345 -1.517 0.000 1.244 421 W CB -1.212 27.548 29.460 -1.167 0.000 1.140 421 W HN 0.162 nan 8.180 nan 0.000 0.523 422 S N 0.802 115.560 115.700 -1.570 0.000 2.555 422 S HA -0.005 4.468 4.470 0.004 0.000 0.230 422 S C 0.665 174.951 174.600 -0.524 0.000 0.978 422 S CA 0.386 57.816 58.200 -1.282 0.000 0.934 422 S CB -0.463 61.922 63.200 -1.358 0.000 0.766 422 S HN 0.293 nan 8.310 nan 0.000 0.533 423 K N 1.329 121.524 120.400 -0.341 0.000 2.360 423 K HA 0.529 4.851 4.320 0.004 0.000 0.235 423 K C -1.369 175.295 176.600 0.108 0.000 1.077 423 K CA -0.364 55.870 56.287 -0.088 0.000 1.035 423 K CB 0.971 33.453 32.500 -0.031 0.000 1.623 423 K HN 0.209 nan 8.250 nan 0.000 0.462 424 L N 1.758 123.032 121.223 0.086 0.000 2.438 424 L HA 0.292 4.634 4.340 0.004 0.000 0.270 424 L C -1.330 175.521 176.870 -0.032 0.000 0.972 424 L CA -0.544 54.378 54.840 0.137 0.000 0.831 424 L CB 1.998 44.215 42.059 0.262 0.000 1.273 424 L HN 0.330 nan 8.230 nan 0.000 0.405 425 Q N 3.421 123.152 119.800 -0.115 0.000 2.314 425 Q HA 0.541 4.883 4.340 0.004 0.000 0.257 425 Q C -1.617 174.033 176.000 -0.583 0.000 0.975 425 Q CA -0.162 55.407 55.803 -0.391 0.000 0.933 425 Q CB 1.261 29.685 28.738 -0.524 0.000 1.195 425 Q HN 0.538 nan 8.270 nan 0.000 0.426 426 V N 6.165 125.763 119.914 -0.526 0.000 2.370 426 V HA 0.401 4.524 4.120 0.004 0.000 0.279 426 V C -0.694 175.085 176.094 -0.525 0.000 1.029 426 V CA -0.529 61.515 62.300 -0.427 0.000 0.870 426 V CB 0.350 32.039 31.823 -0.222 0.000 0.984 426 V HN 0.647 nan 8.190 nan 0.000 0.451 427 F N 2.683 122.499 119.950 -0.224 0.000 2.385 427 F HA 0.375 4.904 4.527 0.004 0.000 0.360 427 F C 0.496 176.132 175.800 -0.275 0.000 1.122 427 F CA -1.106 56.761 58.000 -0.222 0.000 1.090 427 F CB 1.059 39.934 39.000 -0.210 0.000 1.150 427 F HN 0.418 nan 8.300 nan 0.000 0.472 428 D N 3.247 123.622 120.400 -0.043 0.000 2.393 428 D HA 0.367 5.009 4.640 0.004 0.000 0.232 428 D C 0.152 176.285 176.300 -0.278 0.000 1.192 428 D CA 0.085 53.987 54.000 -0.164 0.000 0.882 428 D CB 1.075 41.821 40.800 -0.091 0.000 1.038 428 D HN 0.607 nan 8.370 nan 0.000 0.499 429 A N 4.549 127.020 122.820 -0.581 0.000 2.610 429 A HA 0.158 4.480 4.320 0.004 0.000 0.286 429 A C 1.591 178.903 177.584 -0.453 0.000 1.306 429 A CA -0.383 51.063 52.037 -0.984 0.000 0.942 429 A CB -0.010 17.901 19.000 -1.815 0.000 1.112 429 A HN 0.528 nan 8.150 nan 0.000 0.527 430 R N 0.510 120.861 120.500 -0.248 0.000 2.316 430 R HA -0.075 4.267 4.340 0.004 0.000 0.202 430 R C 0.633 176.892 176.300 -0.068 0.000 1.029 430 R CA 1.185 57.204 56.100 -0.135 0.000 1.018 430 R CB 0.055 30.319 30.300 -0.061 0.000 0.888 430 R HN 0.664 nan 8.270 nan 0.000 0.471 431 D N -0.787 119.608 120.400 -0.007 0.000 2.339 431 D HA -0.054 4.589 4.640 0.004 0.000 0.217 431 D C 0.320 176.707 176.300 0.146 0.000 1.050 431 D CA -0.275 53.770 54.000 0.076 0.000 0.856 431 D CB -0.493 40.373 40.800 0.109 0.000 0.922 431 D HN -0.018 nan 8.370 nan 0.000 0.518 432 C N 1.489 120.880 119.300 0.152 0.000 2.653 432 C HA 0.419 4.882 4.460 0.004 0.000 0.421 432 C C 1.841 177.021 174.990 0.315 0.000 1.334 432 C CA 0.836 60.031 59.018 0.295 0.000 1.885 432 C CB -0.118 27.848 27.740 0.376 0.000 2.645 432 C HN 0.570 nan 8.230 nan 0.000 0.601 433 T N 0.393 115.165 114.554 0.363 0.000 2.969 433 T HA 0.258 4.611 4.350 0.004 0.000 0.258 433 T C 0.317 175.193 174.700 0.293 0.000 0.962 433 T CA 0.590 62.920 62.100 0.384 0.000 0.903 433 T CB -0.111 68.900 68.868 0.237 0.000 1.177 433 T HN 0.872 nan 8.240 nan 0.000 0.511 434 T N -1.727 112.984 114.554 0.261 0.000 2.887 434 T HA 0.811 5.163 4.350 0.004 0.000 0.292 434 T C 1.418 176.209 174.700 0.151 0.000 1.087 434 T CA -0.224 61.979 62.100 0.172 0.000 1.009 434 T CB 1.488 70.466 68.868 0.183 0.000 1.203 434 T HN 0.079 nan 8.240 nan 0.000 0.518 435 A N 0.079 122.970 122.820 0.119 0.000 1.933 435 A HA -0.042 4.280 4.320 0.004 0.000 0.218 435 A C 1.979 179.514 177.584 -0.082 0.000 1.175 435 A CA 1.783 53.857 52.037 0.061 0.000 0.628 435 A CB -1.439 17.680 19.000 0.198 0.000 0.814 435 A HN 0.998 nan 8.150 nan 0.000 0.444 436 H N -0.766 118.345 119.070 0.070 0.000 2.423 436 H HA 0.008 4.566 4.556 0.004 0.000 0.297 436 H C 2.339 177.666 175.328 -0.003 0.000 1.075 436 H CA 1.452 57.491 56.048 -0.014 0.000 1.342 436 H CB -0.236 29.621 29.762 0.159 0.000 1.395 436 H HN 0.484 nan 8.280 nan 0.000 0.530 437 G N -0.143 108.772 108.800 0.192 0.000 2.408 437 G HA2 -0.228 3.734 3.960 0.004 0.000 0.217 437 G HA3 -0.228 3.734 3.960 0.004 0.000 0.217 437 G C 1.591 176.646 174.900 0.259 0.000 1.150 437 G CA 0.795 46.019 45.100 0.208 0.000 0.776 437 G HN 0.290 nan 8.290 nan 0.000 0.542 438 M N -0.493 119.194 119.600 0.145 0.000 2.117 438 M HA 0.074 4.556 4.480 0.004 0.000 0.262 438 M C 2.286 178.628 176.300 0.069 0.000 1.065 438 M CA 1.129 56.467 55.300 0.063 0.000 1.114 438 M CB -0.380 32.026 32.600 -0.324 0.000 1.361 438 M HN 0.293 nan 8.290 nan 0.000 0.408 439 F N 1.381 121.121 119.950 -0.349 0.000 2.095 439 F HA -0.292 4.238 4.527 0.004 0.000 0.298 439 F C 2.114 177.813 175.800 -0.168 0.000 1.104 439 F CA 2.003 59.741 58.000 -0.437 0.000 1.232 439 F CB -0.260 38.131 39.000 -1.015 0.000 0.987 439 F HN 0.163 nan 8.300 nan 0.000 0.475 440 N N -0.450 118.143 118.700 -0.179 0.000 2.084 440 N HA -0.262 4.480 4.740 0.004 0.000 0.190 440 N C 1.827 177.193 175.510 -0.240 0.000 1.030 440 N CA 2.075 54.967 53.050 -0.264 0.000 0.849 440 N CB -0.751 37.646 38.487 -0.151 0.000 1.012 440 N HN 0.486 nan 8.380 nan 0.000 0.423 441 Y N 0.341 120.603 120.300 -0.065 0.000 2.165 441 Y HA -0.078 4.474 4.550 0.004 0.000 0.286 441 Y C 2.133 177.981 175.900 -0.087 0.000 1.155 441 Y CA 1.115 59.185 58.100 -0.049 0.000 1.164 441 Y CB -0.075 38.464 38.460 0.133 0.000 0.978 441 Y HN 0.135 nan 8.280 nan 0.000 0.513 442 I N -1.721 118.916 120.570 0.112 0.000 2.394 442 I HA -0.323 3.849 4.170 0.004 0.000 0.251 442 I C 2.230 178.263 176.117 -0.140 0.000 1.136 442 I CA 0.642 61.944 61.300 0.003 0.000 1.425 442 I CB -0.435 37.563 38.000 -0.004 0.000 1.079 442 I HN 0.324 nan 8.210 nan 0.000 0.425 443 C N 0.831 119.935 119.300 -0.326 0.000 2.429 443 C HA -0.125 4.337 4.460 0.004 0.000 0.277 443 C C 2.613 177.499 174.990 -0.174 0.000 1.262 443 C CA 0.843 59.662 59.018 -0.331 0.000 1.733 443 C CB -1.332 26.091 27.740 -0.530 0.000 2.010 443 C HN 0.547 nan 8.230 nan 0.000 0.483 444 N N -0.107 118.478 118.700 -0.192 0.000 2.166 444 N HA -0.141 4.601 4.740 0.004 0.000 0.186 444 N C 1.431 176.847 175.510 -0.156 0.000 1.019 444 N CA 1.375 54.308 53.050 -0.194 0.000 0.856 444 N CB -0.788 37.514 38.487 -0.307 0.000 0.993 444 N HN 0.768 nan 8.380 nan 0.000 0.426 445 H N 0.131 119.053 119.070 -0.246 0.000 2.299 445 H HA 0.009 4.568 4.556 0.004 0.000 0.302 445 H C 1.811 177.179 175.328 0.068 0.000 1.078 445 H CA 1.382 57.368 56.048 -0.103 0.000 1.323 445 H CB 0.134 29.879 29.762 -0.028 0.000 1.381 445 H HN -0.102 nan 8.280 nan 0.000 0.498 446 V N 1.080 121.132 119.914 0.229 0.000 2.332 446 V HA -0.253 3.869 4.120 0.004 0.000 0.248 446 V C 2.489 178.661 176.094 0.130 0.000 1.055 446 V CA 2.238 64.630 62.300 0.153 0.000 1.038 446 V CB -0.519 31.311 31.823 0.012 0.000 0.651 446 V HN 0.413 nan 8.190 nan 0.000 0.450 447 K N -0.985 119.463 120.400 0.081 0.000 2.057 447 K HA -0.223 4.099 4.320 0.004 0.000 0.206 447 K C 2.264 178.922 176.600 0.097 0.000 1.050 447 K CA 1.815 58.138 56.287 0.061 0.000 0.935 447 K CB -0.321 32.193 32.500 0.023 0.000 0.715 447 K HN 0.527 nan 8.250 nan 0.000 0.439 448 Y N 0.775 121.101 120.300 0.045 0.000 2.114 448 Y HA -0.212 4.340 4.550 0.004 0.000 0.284 448 Y C 1.988 177.964 175.900 0.128 0.000 1.143 448 Y CA 1.821 59.980 58.100 0.098 0.000 1.135 448 Y CB -0.474 38.091 38.460 0.175 0.000 0.980 448 Y HN 0.139 nan 8.280 nan 0.000 0.499 449 A N -0.692 122.272 122.820 0.240 0.000 1.902 449 A HA -0.170 4.152 4.320 0.004 0.000 0.217 449 A C 2.205 179.833 177.584 0.074 0.000 1.181 449 A CA 2.251 54.392 52.037 0.174 0.000 0.623 449 A CB -1.324 17.882 19.000 0.344 0.000 0.818 449 A HN 0.531 nan 8.150 nan 0.000 0.443 450 T N -0.420 114.182 114.554 0.080 0.000 2.737 450 T HA -0.122 4.230 4.350 0.004 0.000 0.265 450 T C 1.014 175.712 174.700 -0.003 0.000 1.038 450 T CA 1.017 63.152 62.100 0.058 0.000 1.144 450 T CB -0.554 68.349 68.868 0.059 0.000 0.866 450 T HN 0.742 nan 8.240 nan 0.000 0.434 451 N N 1.065 119.733 118.700 -0.053 0.000 2.714 451 N HA -0.258 4.485 4.740 0.004 0.000 0.252 451 N C -0.646 174.833 175.510 -0.051 0.000 1.014 451 N CA 0.334 53.331 53.050 -0.089 0.000 0.735 451 N CB -0.698 37.696 38.487 -0.155 0.000 0.924 451 N HN 0.464 nan 8.380 nan 0.000 0.540 452 K N -2.044 118.339 120.400 -0.029 0.000 3.020 452 K HA -0.278 4.044 4.320 0.004 0.000 0.266 452 K C 1.003 177.584 176.600 -0.032 0.000 1.067 452 K CA 0.925 57.196 56.287 -0.026 0.000 0.780 452 K CB -1.718 30.765 32.500 -0.029 0.000 1.220 452 K HN 0.865 nan 8.250 nan 0.000 0.483 453 G N 0.398 109.184 108.800 -0.022 0.000 2.238 453 G HA2 -0.315 3.647 3.960 0.004 0.000 0.217 453 G HA3 -0.315 3.647 3.960 0.004 0.000 0.217 453 G C -0.114 174.767 174.900 -0.032 0.000 0.996 453 G CA 0.095 45.180 45.100 -0.025 0.000 0.632 453 G HN 0.465 nan 8.290 nan 0.000 0.503 454 N N 1.218 119.888 118.700 -0.050 0.000 3.034 454 N HA 0.434 5.177 4.740 0.004 0.000 0.265 454 N C 0.198 175.672 175.510 -0.059 0.000 1.166 454 N CA -0.691 52.312 53.050 -0.079 0.000 1.081 454 N CB -0.101 38.337 38.487 -0.082 0.000 1.378 454 N HN 0.146 nan 8.380 nan 0.000 0.520 455 L N 2.363 123.578 121.223 -0.014 0.000 2.559 455 L HA 0.007 4.349 4.340 0.004 0.000 0.282 455 L C 0.676 177.652 176.870 0.178 0.000 1.232 455 L CA 1.116 56.024 54.840 0.113 0.000 0.885 455 L CB 0.171 42.397 42.059 0.277 0.000 1.131 455 L HN 0.368 nan 8.230 nan 0.000 0.498 456 R N 1.721 122.326 120.500 0.176 0.000 2.513 456 R HA 0.428 4.770 4.340 0.004 0.000 0.301 456 R C -0.527 175.932 176.300 0.266 0.000 0.968 456 R CA -0.665 55.555 56.100 0.200 0.000 0.872 456 R CB 1.668 31.935 30.300 -0.056 0.000 1.177 456 R HN 0.575 nan 8.270 nan 0.000 0.444 457 S N 1.536 117.406 115.700 0.282 0.000 2.549 457 S HA 0.450 4.922 4.470 0.004 0.000 0.283 457 S C -0.241 174.420 174.600 0.101 0.000 1.320 457 S CA -0.137 58.134 58.200 0.119 0.000 1.058 457 S CB 1.161 64.397 63.200 0.059 0.000 0.882 457 S HN 0.705 nan 8.310 nan 0.000 0.498 458 A N 2.664 125.498 122.820 0.024 0.000 2.610 458 A HA 0.825 5.147 4.320 0.004 0.000 0.291 458 A C -1.342 176.213 177.584 -0.048 0.000 1.086 458 A CA -0.665 51.309 52.037 -0.105 0.000 0.677 458 A CB 1.169 20.071 19.000 -0.164 0.000 1.278 458 A HN 0.798 nan 8.150 nan 0.000 0.414 459 I N 0.341 120.865 120.570 -0.077 0.000 2.692 459 I HA 0.628 4.800 4.170 0.004 0.000 0.293 459 I C -1.191 174.988 176.117 0.102 0.000 1.200 459 I CA -0.090 61.293 61.300 0.139 0.000 1.036 459 I CB 2.396 40.459 38.000 0.106 0.000 1.258 459 I HN 0.605 nan 8.210 nan 0.000 0.421 460 T N 7.887 122.552 114.554 0.186 0.000 2.792 460 T HA 0.572 4.924 4.350 0.004 0.000 0.280 460 T C -0.367 174.133 174.700 -0.333 0.000 0.990 460 T CA -0.236 61.829 62.100 -0.058 0.000 0.960 460 T CB 0.927 69.762 68.868 -0.054 0.000 0.939 460 T HN 0.301 nan 8.240 nan 0.000 0.439 461 I N 4.167 124.461 120.570 -0.461 0.000 2.354 461 I HA 0.399 4.571 4.170 0.004 0.000 0.286 461 I C -0.457 175.345 176.117 -0.525 0.000 1.007 461 I CA -0.671 60.374 61.300 -0.425 0.000 1.167 461 I CB 0.651 38.389 38.000 -0.436 0.000 1.320 461 I HN 0.461 nan 8.210 nan 0.000 0.458 462 F N 6.629 126.505 119.950 -0.123 0.000 2.362 462 F HA 0.428 4.958 4.527 0.004 0.000 0.311 462 F C -1.841 173.824 175.800 -0.224 0.000 1.161 462 F CA -2.300 55.542 58.000 -0.263 0.000 1.085 462 F CB -0.239 38.624 39.000 -0.228 0.000 1.311 462 F HN 0.222 nan 8.300 nan 0.000 0.524 463 P HA -0.024 nan 4.420 nan 0.000 0.265 463 P C -0.971 176.256 177.300 -0.122 0.000 1.187 463 P CA -0.055 62.866 63.100 -0.298 0.000 0.766 463 P CB 0.207 31.543 31.700 -0.608 0.000 0.820 464 Q N 2.994 122.670 119.800 -0.207 0.000 2.443 464 Q HA 0.159 4.501 4.340 0.004 0.000 0.232 464 Q C 0.157 176.030 176.000 -0.212 0.000 1.026 464 Q CA -0.604 54.889 55.803 -0.517 0.000 0.924 464 Q CB 0.751 28.902 28.738 -0.978 0.000 1.256 464 Q HN 0.329 nan 8.270 nan 0.000 0.519 465 R N 0.303 120.681 120.500 -0.204 0.000 2.643 465 R HA 0.039 4.382 4.340 0.004 0.000 0.270 465 R C 0.222 176.479 176.300 -0.072 0.000 1.061 465 R CA 0.937 57.000 56.100 -0.062 0.000 1.107 465 R CB 0.597 30.861 30.300 -0.060 0.000 0.999 465 R HN 0.978 nan 8.270 nan 0.000 0.460 466 T N -0.905 113.647 114.554 -0.002 0.000 3.518 466 T HA 0.016 4.368 4.350 0.004 0.000 0.211 466 T C 0.852 175.555 174.700 0.006 0.000 0.940 466 T CA 0.252 62.342 62.100 -0.017 0.000 1.307 466 T CB -0.235 68.616 68.868 -0.028 0.000 1.392 466 T HN 0.718 nan 8.240 nan 0.000 0.382 467 D N 0.761 121.189 120.400 0.047 0.000 2.369 467 D HA 0.319 4.961 4.640 0.004 0.000 0.211 467 D C 1.593 177.939 176.300 0.076 0.000 1.077 467 D CA 0.567 54.604 54.000 0.061 0.000 0.842 467 D CB -0.239 40.608 40.800 0.078 0.000 0.947 467 D HN 0.922 nan 8.370 nan 0.000 0.509 468 G N 0.972 109.820 108.800 0.080 0.000 2.205 468 G HA2 -0.363 3.599 3.960 0.004 0.000 0.261 468 G HA3 -0.363 3.599 3.960 0.004 0.000 0.261 468 G C 1.006 175.939 174.900 0.055 0.000 0.980 468 G CA 0.480 45.612 45.100 0.054 0.000 0.632 468 G HN 0.467 nan 8.290 nan 0.000 0.533 469 K N -0.589 119.874 120.400 0.106 0.000 2.358 469 K HA 0.280 4.602 4.320 0.004 0.000 0.200 469 K C 0.650 177.125 176.600 -0.210 0.000 1.030 469 K CA 0.352 56.626 56.287 -0.022 0.000 1.097 469 K CB 0.368 32.854 32.500 -0.023 0.000 0.862 469 K HN 0.494 nan 8.250 nan 0.000 0.534 470 H N 0.358 119.436 119.070 0.013 0.000 2.549 470 H HA 0.186 4.745 4.556 0.004 0.000 0.253 470 H C -0.973 174.366 175.328 0.018 0.000 1.170 470 H CA -0.871 55.179 56.048 0.003 0.000 0.943 470 H CB 0.107 29.888 29.762 0.031 0.000 1.849 470 H HN -0.000 nan 8.280 nan 0.000 0.603 471 D N 0.356 120.814 120.400 0.096 0.000 2.423 471 D HA 0.001 4.643 4.640 0.004 0.000 0.238 471 D C -0.067 176.275 176.300 0.070 0.000 1.142 471 D CA 0.546 54.624 54.000 0.130 0.000 0.884 471 D CB 0.564 41.411 40.800 0.079 0.000 1.199 471 D HN 0.105 nan 8.370 nan 0.000 0.438 472 F N 1.777 121.756 119.950 0.049 0.000 2.420 472 F HA 0.432 4.961 4.527 0.004 0.000 0.342 472 F C 0.830 176.651 175.800 0.035 0.000 1.113 472 F CA -0.371 57.641 58.000 0.021 0.000 1.059 472 F CB 0.997 40.012 39.000 0.024 0.000 1.128 472 F HN -0.143 nan 8.300 nan 0.000 0.475 473 R N 1.875 122.472 120.500 0.160 0.000 2.626 473 R HA 0.529 4.872 4.340 0.004 0.000 0.274 473 R C -1.774 174.658 176.300 0.221 0.000 1.031 473 R CA -0.949 55.253 56.100 0.170 0.000 0.898 473 R CB 2.082 32.453 30.300 0.119 0.000 1.222 473 R HN 0.358 nan 8.270 nan 0.000 0.455 474 V N 2.924 122.949 119.914 0.184 0.000 2.350 474 V HA 0.168 4.290 4.120 0.004 0.000 0.276 474 V C 0.302 176.558 176.094 0.270 0.000 1.028 474 V CA -0.447 61.964 62.300 0.185 0.000 0.860 474 V CB 1.205 33.080 31.823 0.087 0.000 0.990 474 V HN 0.732 nan 8.190 nan 0.000 0.453 475 W N 2.347 123.674 121.300 0.045 0.000 2.467 475 W HA 0.020 4.682 4.660 0.004 0.000 0.275 475 W C 1.061 177.556 176.519 -0.040 0.000 1.239 475 W CA -0.340 57.095 57.345 0.149 0.000 1.266 475 W CB -0.703 28.991 29.460 0.389 0.000 1.112 475 W HN 0.518 nan 8.180 nan 0.000 0.576 476 N N -0.019 118.643 118.700 -0.064 0.000 2.416 476 N HA 0.001 4.743 4.740 0.004 0.000 0.246 476 N C 1.365 176.673 175.510 -0.335 0.000 1.260 476 N CA 0.926 53.617 53.050 -0.598 0.000 0.897 476 N CB 0.677 38.949 38.487 -0.357 0.000 1.110 476 N HN -0.098 nan 8.380 nan 0.000 0.439 477 S N 0.372 115.858 115.700 -0.358 0.000 2.446 477 S HA 0.016 4.489 4.470 0.004 0.000 0.225 477 S C 0.292 174.784 174.600 -0.180 0.000 1.016 477 S CA 0.515 58.608 58.200 -0.179 0.000 0.943 477 S CB 0.125 63.270 63.200 -0.092 0.000 0.786 477 S HN 0.636 nan 8.310 nan 0.000 0.508 478 Q N -0.564 119.106 119.800 -0.217 0.000 2.379 478 Q HA 0.493 4.836 4.340 0.004 0.000 0.278 478 Q C 0.146 175.992 176.000 -0.257 0.000 1.068 478 Q CA -0.507 55.163 55.803 -0.222 0.000 0.816 478 Q CB 2.083 30.732 28.738 -0.148 0.000 1.387 478 Q HN 0.120 nan 8.270 nan 0.000 0.413 479 L N 0.797 121.865 121.223 -0.258 0.000 2.079 479 L HA -0.026 4.316 4.340 0.004 0.000 0.210 479 L C 0.577 177.283 176.870 -0.272 0.000 1.081 479 L CA 1.388 56.090 54.840 -0.230 0.000 0.752 479 L CB -0.074 41.843 42.059 -0.237 0.000 0.896 479 L HN 0.492 nan 8.230 nan 0.000 0.433 480 I N -0.338 119.987 120.570 -0.409 0.000 2.418 480 I HA 0.378 4.550 4.170 0.004 0.000 0.287 480 I C -0.202 175.307 176.117 -1.013 0.000 1.008 480 I CA -0.346 60.562 61.300 -0.653 0.000 1.104 480 I CB 1.711 39.266 38.000 -0.742 0.000 1.264 480 I HN 0.073 nan 8.210 nan 0.000 0.438 481 R N 4.152 124.185 120.500 -0.779 0.000 2.692 481 R HA 0.458 4.800 4.340 0.004 0.000 0.269 481 R C -1.757 174.302 176.300 -0.402 0.000 1.030 481 R CA -0.933 54.796 56.100 -0.618 0.000 0.882 481 R CB 2.517 32.676 30.300 -0.234 0.000 1.250 481 R HN 0.414 nan 8.270 nan 0.000 0.465 482 Y N 0.454 120.765 120.300 0.019 0.000 2.310 482 Y HA 0.459 5.011 4.550 0.004 0.000 0.326 482 Y C 0.858 176.811 175.900 0.088 0.000 1.151 482 Y CA -0.697 57.471 58.100 0.113 0.000 1.195 482 Y CB 1.555 40.169 38.460 0.256 0.000 1.210 482 Y HN 0.608 nan 8.280 nan 0.000 0.483 483 A N 1.823 124.786 122.820 0.238 0.000 2.406 483 A HA 0.594 4.916 4.320 0.004 0.000 0.243 483 A C 0.405 177.869 177.584 -0.200 0.000 1.082 483 A CA 0.281 52.301 52.037 -0.028 0.000 0.786 483 A CB -0.131 18.854 19.000 -0.025 0.000 1.029 483 A HN 0.881 nan 8.150 nan 0.000 0.495 484 G N -0.528 108.028 108.800 -0.407 0.000 2.617 484 G HA2 0.591 4.553 3.960 0.004 0.000 0.306 484 G HA3 0.591 4.553 3.960 0.004 0.000 0.306 484 G C -1.494 173.120 174.900 -0.477 0.000 1.360 484 G CA -0.319 44.589 45.100 -0.320 0.000 0.983 484 G HN 0.548 nan 8.290 nan 0.000 0.496 485 Y N 0.709 121.021 120.300 0.020 0.000 2.346 485 Y HA 0.490 5.042 4.550 0.004 0.000 0.332 485 Y C 0.244 176.139 175.900 -0.008 0.000 0.985 485 Y CA -1.187 56.921 58.100 0.013 0.000 1.112 485 Y CB 2.614 41.080 38.460 0.010 0.000 1.170 485 Y HN 0.426 nan 8.280 nan 0.000 0.447 486 K N 3.442 123.919 120.400 0.128 0.000 2.312 486 K HA 0.223 4.545 4.320 0.004 0.000 0.287 486 K C -0.426 176.212 176.600 0.062 0.000 1.062 486 K CA -0.235 56.093 56.287 0.067 0.000 0.934 486 K CB 0.475 32.999 32.500 0.039 0.000 1.027 486 K HN 0.494 nan 8.250 nan 0.000 0.478 487 Q N 4.931 124.756 119.800 0.041 0.000 2.260 487 Q HA 0.195 4.537 4.340 0.004 0.000 0.238 487 Q C -1.631 174.375 176.000 0.009 0.000 0.948 487 Q CA -1.958 53.857 55.803 0.020 0.000 0.895 487 Q CB 0.590 29.333 28.738 0.009 0.000 1.218 487 Q HN 0.500 nan 8.270 nan 0.000 0.470 488 P HA -0.169 nan 4.420 nan 0.000 0.220 488 P C 0.420 177.719 177.300 -0.002 0.000 1.148 488 P CA 1.296 64.394 63.100 -0.002 0.000 0.803 488 P CB 0.213 31.908 31.700 -0.009 0.000 0.782 489 D N -1.039 119.360 120.400 -0.003 0.000 2.363 489 D HA 0.048 4.691 4.640 0.004 0.000 0.226 489 D C 1.484 177.785 176.300 0.001 0.000 1.020 489 D CA 0.693 54.691 54.000 -0.003 0.000 0.892 489 D CB -0.894 39.903 40.800 -0.005 0.000 0.900 489 D HN 0.291 nan 8.370 nan 0.000 0.531 490 G N -0.114 108.688 108.800 0.004 0.000 2.217 490 G HA2 -0.298 3.664 3.960 0.004 0.000 0.246 490 G HA3 -0.298 3.664 3.960 0.004 0.000 0.246 490 G C 0.498 175.403 174.900 0.007 0.000 0.990 490 G CA 0.489 45.593 45.100 0.006 0.000 0.627 490 G HN 0.842 nan 8.290 nan 0.000 0.522 491 S N -0.467 115.236 115.700 0.006 0.000 2.655 491 S HA 0.740 5.213 4.470 0.004 0.000 0.265 491 S C -0.013 174.593 174.600 0.009 0.000 1.240 491 S CA 0.622 58.825 58.200 0.005 0.000 0.986 491 S CB 1.945 65.146 63.200 0.002 0.000 0.985 491 S HN 0.678 nan 8.310 nan 0.000 0.562 492 T N 1.467 116.021 114.554 0.001 0.000 2.861 492 T HA 0.530 4.883 4.350 0.004 0.000 0.287 492 T C -1.129 173.569 174.700 -0.003 0.000 1.003 492 T CA -0.527 61.574 62.100 0.003 0.000 0.977 492 T CB 1.211 70.063 68.868 -0.026 0.000 0.996 492 T HN 0.613 nan 8.240 nan 0.000 0.448 493 L N 3.403 124.660 121.223 0.057 0.000 2.296 493 L HA 0.779 5.121 4.340 0.004 0.000 0.286 493 L C 0.561 177.482 176.870 0.085 0.000 1.023 493 L CA 1.047 55.933 54.840 0.077 0.000 0.812 493 L CB 0.038 42.178 42.059 0.135 0.000 1.223 493 L HN 1.000 nan 8.230 nan 0.000 0.421 494 G N 3.968 112.726 108.800 -0.070 0.000 2.508 494 G HA2 -0.203 3.759 3.960 0.004 0.000 0.220 494 G HA3 -0.203 3.759 3.960 0.004 0.000 0.220 494 G C -0.889 173.730 174.900 -0.468 0.000 1.287 494 G CA -0.073 44.935 45.100 -0.153 0.000 0.916 494 G HN 0.841 nan 8.290 nan 0.000 0.574 495 D N 1.463 121.718 120.400 -0.241 0.000 2.347 495 D HA 0.530 5.172 4.640 0.004 0.000 0.235 495 D C -0.910 175.329 176.300 -0.102 0.000 1.149 495 D CA -1.932 51.933 54.000 -0.225 0.000 0.850 495 D CB 1.336 42.329 40.800 0.321 0.000 1.061 495 D HN -0.007 nan 8.370 nan 0.000 0.487 496 P HA -0.112 nan 4.420 nan 0.000 0.219 496 P C 0.902 178.213 177.300 0.019 0.000 1.146 496 P CA 1.018 64.089 63.100 -0.049 0.000 0.808 496 P CB 0.263 31.934 31.700 -0.048 0.000 0.779 497 A N -0.512 122.348 122.820 0.067 0.000 2.067 497 A HA -0.131 4.191 4.320 0.004 0.000 0.219 497 A C 1.656 179.305 177.584 0.108 0.000 1.158 497 A CA 1.378 53.478 52.037 0.104 0.000 0.661 497 A CB -0.841 18.252 19.000 0.155 0.000 0.801 497 A HN 0.173 nan 8.150 nan 0.000 0.452 498 N N -0.416 118.342 118.700 0.097 0.000 2.238 498 N HA 0.129 4.872 4.740 0.004 0.000 0.222 498 N C 1.110 176.651 175.510 0.051 0.000 1.133 498 N CA 0.222 53.338 53.050 0.110 0.000 0.854 498 N CB 0.679 39.249 38.487 0.138 0.000 1.041 498 N HN 0.203 nan 8.380 nan 0.000 0.510 499 V N 1.244 121.160 119.914 0.005 0.000 2.287 499 V HA -0.284 3.839 4.120 0.004 0.000 0.248 499 V C 2.665 178.729 176.094 -0.051 0.000 1.053 499 V CA 1.885 64.161 62.300 -0.040 0.000 1.027 499 V CB -0.405 31.406 31.823 -0.019 0.000 0.646 499 V HN 0.376 nan 8.190 nan 0.000 0.447 500 Q N -0.841 118.935 119.800 -0.039 0.000 2.050 500 Q HA -0.253 4.089 4.340 0.004 0.000 0.202 500 Q C 2.174 178.024 176.000 -0.249 0.000 0.980 500 Q CA 2.258 57.983 55.803 -0.130 0.000 0.840 500 Q CB -0.254 28.417 28.738 -0.111 0.000 0.898 500 Q HN 0.618 nan 8.270 nan 0.000 0.424 501 F N 0.917 120.667 119.950 -0.332 0.000 2.186 501 F HA -0.142 4.387 4.527 0.004 0.000 0.299 501 F C 2.054 177.734 175.800 -0.200 0.000 1.090 501 F CA 1.877 59.666 58.000 -0.351 0.000 1.307 501 F CB -0.548 38.349 39.000 -0.172 0.000 1.019 501 F HN 0.014 nan 8.300 nan 0.000 0.489 502 T N 0.283 114.697 114.554 -0.234 0.000 2.746 502 T HA -0.206 4.146 4.350 0.004 0.000 0.267 502 T C 1.728 176.323 174.700 -0.176 0.000 1.039 502 T CA 1.869 63.819 62.100 -0.250 0.000 1.142 502 T CB -0.334 68.422 68.868 -0.186 0.000 0.866 502 T HN 0.400 nan 8.240 nan 0.000 0.444 503 E N 0.479 120.590 120.200 -0.149 0.000 2.110 503 E HA -0.064 4.288 4.350 0.004 0.000 0.193 503 E C 2.158 178.670 176.600 -0.146 0.000 0.988 503 E CA 0.864 57.207 56.400 -0.096 0.000 0.804 503 E CB -0.261 29.386 29.700 -0.088 0.000 0.745 503 E HN 0.492 nan 8.360 nan 0.000 0.458 504 I N 0.599 121.012 120.570 -0.262 0.000 2.252 504 I HA -0.303 3.869 4.170 0.004 0.000 0.245 504 I C 2.418 178.391 176.117 -0.239 0.000 1.102 504 I CA 0.637 61.797 61.300 -0.234 0.000 1.385 504 I CB -0.295 37.553 38.000 -0.253 0.000 1.064 504 I HN 0.255 nan 8.210 nan 0.000 0.414 505 C N 0.861 119.916 119.300 -0.407 0.000 2.413 505 C HA -0.159 4.304 4.460 0.004 0.000 0.276 505 C C 2.745 177.739 174.990 0.007 0.000 1.248 505 C CA 0.652 59.485 59.018 -0.309 0.000 1.742 505 C CB -0.831 26.589 27.740 -0.533 0.000 2.017 505 C HN 0.425 nan 8.230 nan 0.000 0.481 506 I N 0.402 121.027 120.570 0.092 0.000 2.179 506 I HA -0.295 3.878 4.170 0.004 0.000 0.242 506 I C 2.794 178.922 176.117 0.017 0.000 1.088 506 I CA 1.811 63.186 61.300 0.126 0.000 1.357 506 I CB -0.713 37.350 38.000 0.106 0.000 1.051 506 I HN 0.475 nan 8.210 nan 0.000 0.409 507 Q N 0.557 120.336 119.800 -0.036 0.000 2.135 507 Q HA -0.255 4.087 4.340 0.004 0.000 0.204 507 Q C 1.959 177.914 176.000 -0.076 0.000 0.981 507 Q CA 1.360 57.122 55.803 -0.069 0.000 0.856 507 Q CB 0.068 28.747 28.738 -0.098 0.000 0.902 507 Q HN 0.451 nan 8.270 nan 0.000 0.425 508 Q N -1.148 118.608 119.800 -0.072 0.000 2.515 508 Q HA 0.034 4.376 4.340 0.004 0.000 0.212 508 Q C 0.995 176.964 176.000 -0.052 0.000 0.970 508 Q CA 1.050 56.808 55.803 -0.074 0.000 0.941 508 Q CB 0.777 29.458 28.738 -0.094 0.000 0.998 508 Q HN 0.641 nan 8.270 nan 0.000 0.518 509 G N -0.441 108.349 108.800 -0.018 0.000 2.192 509 G HA2 -0.206 3.756 3.960 0.004 0.000 0.193 509 G HA3 -0.206 3.756 3.960 0.004 0.000 0.193 509 G C -0.471 174.462 174.900 0.055 0.000 0.999 509 G CA -0.256 44.840 45.100 -0.008 0.000 0.659 509 G HN 0.295 nan 8.290 nan 0.000 0.503 510 W N 3.420 124.654 121.300 -0.109 0.000 2.210 510 W HA 0.633 5.295 4.660 0.004 0.000 0.330 510 W C -0.039 176.449 176.519 -0.051 0.000 1.334 510 W CA -0.662 56.632 57.345 -0.085 0.000 1.227 510 W CB 0.743 30.148 29.460 -0.091 0.000 1.178 510 W HN -0.105 nan 8.180 nan 0.000 0.560 511 K N 6.451 126.532 120.400 -0.532 0.000 2.257 511 K HA 0.408 4.730 4.320 0.004 0.000 0.270 511 K C -0.165 175.773 176.600 -1.103 0.000 1.098 511 K CA -0.337 55.602 56.287 -0.581 0.000 0.943 511 K CB 0.425 32.731 32.500 -0.324 0.000 1.316 511 K HN 0.487 nan 8.250 nan 0.000 0.447 512 A N 4.930 127.083 122.820 -1.111 0.000 2.409 512 A HA 0.268 4.590 4.320 0.004 0.000 0.267 512 A C -1.053 176.186 177.584 -0.576 0.000 1.127 512 A CA -0.903 50.414 52.037 -1.200 0.000 0.795 512 A CB 0.123 18.777 19.000 -0.575 0.000 1.061 512 A HN 0.420 nan 8.150 nan 0.000 0.502 513 P HA -0.044 nan 4.420 nan 0.000 0.245 513 P C -0.163 177.017 177.300 -0.199 0.000 1.212 513 P CA -0.058 62.925 63.100 -0.194 0.000 0.774 513 P CB -0.010 31.661 31.700 -0.049 0.000 0.999 514 R N -0.376 119.922 120.500 -0.337 0.000 3.158 514 R HA -0.118 4.224 4.340 0.004 0.000 0.244 514 R C 0.769 176.915 176.300 -0.257 0.000 0.900 514 R CA 0.345 56.037 56.100 -0.680 0.000 0.618 514 R CB -2.350 27.534 30.300 -0.694 0.000 1.061 514 R HN 0.372 nan 8.270 nan 0.000 0.471 515 G N -0.523 108.297 108.800 0.033 0.000 2.820 515 G HA2 0.404 4.367 3.960 0.004 0.000 0.291 515 G HA3 0.404 4.367 3.960 0.004 0.000 0.291 515 G C 0.202 175.194 174.900 0.154 0.000 1.323 515 G CA -0.658 44.494 45.100 0.087 0.000 1.055 515 G HN 0.253 nan 8.290 nan 0.000 0.520 516 R N -1.540 118.996 120.500 0.059 0.000 2.276 516 R HA 0.228 4.570 4.340 0.004 0.000 0.196 516 R C -0.221 175.787 176.300 -0.486 0.000 0.961 516 R CA 0.462 56.471 56.100 -0.150 0.000 1.024 516 R CB -0.039 30.125 30.300 -0.226 0.000 0.940 516 R HN 0.340 nan 8.270 nan 0.000 0.480 517 F N 0.992 120.960 119.950 0.029 0.000 2.566 517 F HA 0.280 4.809 4.527 0.004 0.000 0.347 517 F C -1.078 174.740 175.800 0.029 0.000 1.515 517 F CA -1.121 56.679 58.000 -0.334 0.000 1.103 517 F CB 0.909 39.541 39.000 -0.614 0.000 1.385 517 F HN -0.199 nan 8.300 nan 0.000 0.560 518 D N 1.704 122.349 120.400 0.408 0.000 2.295 518 D HA 0.199 4.841 4.640 0.004 0.000 0.248 518 D C 0.175 176.803 176.300 0.546 0.000 1.154 518 D CA -0.005 54.288 54.000 0.489 0.000 0.857 518 D CB 2.455 43.589 40.800 0.557 0.000 1.117 518 D HN -0.045 nan 8.370 nan 0.000 0.468 519 V N 3.833 124.012 119.914 0.440 0.000 2.485 519 V HA -0.014 4.109 4.120 0.004 0.000 0.287 519 V C 1.048 177.201 176.094 0.097 0.000 1.022 519 V CA -0.247 62.175 62.300 0.204 0.000 1.067 519 V CB 0.070 31.961 31.823 0.113 0.000 0.967 519 V HN 0.350 nan 8.190 nan 0.000 0.479 520 L N 8.561 129.747 121.223 -0.062 0.000 2.473 520 L HA 0.268 4.610 4.340 0.004 0.000 0.268 520 L C -1.620 175.071 176.870 -0.298 0.000 1.215 520 L CA -1.118 53.543 54.840 -0.298 0.000 0.823 520 L CB 0.501 42.487 42.059 -0.121 0.000 1.099 520 L HN 0.488 nan 8.230 nan 0.000 0.483 521 P HA 0.223 nan 4.420 nan 0.000 0.278 521 P C -1.077 176.165 177.300 -0.096 0.000 1.258 521 P CA -0.574 62.333 63.100 -0.322 0.000 0.811 521 P CB 1.002 32.351 31.700 -0.586 0.000 1.063 522 L N 1.354 122.605 121.223 0.045 0.000 2.349 522 L HA 0.288 4.630 4.340 0.004 0.000 0.275 522 L C 0.449 177.412 176.870 0.154 0.000 1.115 522 L CA -0.733 54.193 54.840 0.143 0.000 0.820 522 L CB 0.463 42.653 42.059 0.218 0.000 1.135 522 L HN 0.252 nan 8.230 nan 0.000 0.445 523 L N 5.516 126.855 121.223 0.194 0.000 2.318 523 L HA 0.504 4.847 4.340 0.004 0.000 0.277 523 L C -0.849 176.038 176.870 0.027 0.000 1.008 523 L CA -0.007 54.873 54.840 0.066 0.000 0.846 523 L CB 0.923 43.061 42.059 0.132 0.000 1.220 523 L HN 0.374 nan 8.230 nan 0.000 0.423 524 L N 4.439 125.667 121.223 0.007 0.000 2.322 524 L HA 0.582 4.924 4.340 0.004 0.000 0.281 524 L C -0.314 176.473 176.870 -0.138 0.000 1.014 524 L CA -0.544 54.287 54.840 -0.014 0.000 0.815 524 L CB 1.814 43.891 42.059 0.030 0.000 1.247 524 L HN 0.581 nan 8.230 nan 0.000 0.421 525 Q N 2.875 122.601 119.800 -0.124 0.000 2.333 525 Q HA 0.737 5.080 4.340 0.004 0.000 0.265 525 Q C -1.367 174.486 176.000 -0.245 0.000 0.989 525 Q CA -0.592 55.104 55.803 -0.179 0.000 0.842 525 Q CB 2.035 30.763 28.738 -0.016 0.000 1.262 525 Q HN 0.780 nan 8.270 nan 0.000 0.451 526 A N 4.217 126.817 122.820 -0.367 0.000 2.342 526 A HA 0.383 4.706 4.320 0.004 0.000 0.323 526 A C 0.065 177.135 177.584 -0.858 0.000 1.125 526 A CA -0.422 51.138 52.037 -0.795 0.000 0.785 526 A CB 0.793 19.566 19.000 -0.379 0.000 1.221 526 A HN 1.133 nan 8.150 nan 0.000 0.463 527 N N 0.989 118.779 118.700 -1.516 0.000 2.708 527 N HA -0.252 4.490 4.740 0.004 0.000 0.249 527 N C 1.008 176.370 175.510 -0.247 0.000 1.097 527 N CA 1.321 54.024 53.050 -0.578 0.000 0.710 527 N CB -0.631 37.727 38.487 -0.216 0.000 1.032 527 N HN 2.254 nan 8.380 nan 0.000 0.551 528 G N -1.311 107.334 108.800 -0.257 0.000 2.184 528 G HA2 -0.322 3.640 3.960 0.004 0.000 0.264 528 G HA3 -0.322 3.640 3.960 0.004 0.000 0.264 528 G C 0.144 175.001 174.900 -0.071 0.000 0.975 528 G CA 0.566 45.581 45.100 -0.142 0.000 0.642 528 G HN 0.586 nan 8.290 nan 0.000 0.536 529 N N 1.137 119.763 118.700 -0.123 0.000 2.408 529 N HA 0.311 5.053 4.740 0.004 0.000 0.260 529 N C -0.102 175.345 175.510 -0.104 0.000 1.242 529 N CA -0.333 52.675 53.050 -0.070 0.000 0.959 529 N CB 0.365 38.801 38.487 -0.085 0.000 1.201 529 N HN 0.166 nan 8.380 nan 0.000 0.511 530 D N 1.305 121.664 120.400 -0.068 0.000 2.423 530 D HA 0.107 4.749 4.640 0.004 0.000 0.238 530 D C -1.808 174.270 176.300 -0.370 0.000 1.142 530 D CA -0.470 53.384 54.000 -0.243 0.000 0.884 530 D CB 0.113 40.929 40.800 0.027 0.000 1.199 530 D HN 0.287 nan 8.370 nan 0.000 0.438 531 P HA 0.121 nan 4.420 nan 0.000 0.272 531 P C -0.666 176.414 177.300 -0.366 0.000 1.230 531 P CA -0.149 62.567 63.100 -0.640 0.000 0.788 531 P CB 1.107 31.995 31.700 -1.354 0.000 0.949 532 E N 0.631 120.673 120.200 -0.263 0.000 2.288 532 E HA 0.462 4.815 4.350 0.004 0.000 0.268 532 E C -0.621 175.735 176.600 -0.407 0.000 0.885 532 E CA -0.958 55.257 56.400 -0.310 0.000 0.767 532 E CB 1.715 31.238 29.700 -0.294 0.000 1.220 532 E HN 0.351 nan 8.360 nan 0.000 0.427 533 L N 2.584 123.461 121.223 -0.577 0.000 2.350 533 L HA 0.491 4.834 4.340 0.004 0.000 0.275 533 L C -0.909 175.410 176.870 -0.917 0.000 1.099 533 L CA -0.221 54.318 54.840 -0.502 0.000 0.808 533 L CB 0.286 42.159 42.059 -0.309 0.000 1.149 533 L HN 0.441 nan 8.230 nan 0.000 0.442 534 F N 0.618 120.404 119.950 -0.273 0.000 2.608 534 F HA 0.343 4.872 4.527 0.004 0.000 0.309 534 F C -0.167 175.496 175.800 -0.228 0.000 1.103 534 F CA -0.665 57.071 58.000 -0.440 0.000 0.954 534 F CB 1.796 40.296 39.000 -0.833 0.000 1.267 534 F HN 0.343 nan 8.300 nan 0.000 0.444 535 Q N 3.364 123.160 119.800 -0.007 0.000 2.278 535 Q HA 0.547 4.889 4.340 0.004 0.000 0.257 535 Q C -0.826 175.345 176.000 0.286 0.000 0.928 535 Q CA -0.578 55.299 55.803 0.123 0.000 0.932 535 Q CB 1.241 30.058 28.738 0.130 0.000 1.221 535 Q HN 0.709 nan 8.270 nan 0.000 0.434 536 I N 6.418 127.158 120.570 0.283 0.000 2.556 536 I HA 0.112 4.284 4.170 0.004 0.000 0.284 536 I C -1.952 174.289 176.117 0.207 0.000 1.114 536 I CA -1.947 59.526 61.300 0.288 0.000 1.418 536 I CB 0.714 38.790 38.000 0.126 0.000 1.394 536 I HN 0.481 nan 8.210 nan 0.000 0.552 537 P HA 0.003 nan 4.420 nan 0.000 0.258 537 P C -2.014 175.345 177.300 0.098 0.000 1.187 537 P CA -0.687 62.498 63.100 0.142 0.000 0.767 537 P CB 0.115 31.881 31.700 0.109 0.000 0.770 538 P HA -0.248 nan 4.420 nan 0.000 0.217 538 P C 1.391 178.730 177.300 0.065 0.000 1.151 538 P CA 1.423 64.575 63.100 0.086 0.000 0.849 538 P CB -0.222 31.533 31.700 0.090 0.000 0.787 539 E N -0.690 119.545 120.200 0.057 0.000 2.401 539 E HA -0.143 4.210 4.350 0.004 0.000 0.199 539 E C 1.275 177.895 176.600 0.033 0.000 1.023 539 E CA 1.056 57.481 56.400 0.042 0.000 0.859 539 E CB -0.819 28.904 29.700 0.038 0.000 0.780 539 E HN 0.236 nan 8.360 nan 0.000 0.523 540 L N 0.822 122.065 121.223 0.035 0.000 2.554 540 L HA 0.122 4.464 4.340 0.004 0.000 0.225 540 L C 0.469 177.354 176.870 0.025 0.000 1.104 540 L CA 0.255 55.108 54.840 0.023 0.000 0.866 540 L CB 0.687 42.751 42.059 0.008 0.000 1.047 540 L HN -0.119 nan 8.230 nan 0.000 0.468 541 V N 1.610 121.545 119.914 0.034 0.000 2.320 541 V HA 0.213 4.336 4.120 0.004 0.000 0.265 541 V C -0.062 176.060 176.094 0.048 0.000 1.048 541 V CA -0.729 61.592 62.300 0.034 0.000 0.865 541 V CB 1.205 33.047 31.823 0.032 0.000 1.043 541 V HN -0.019 nan 8.190 nan 0.000 0.474 542 L N 5.973 127.226 121.223 0.051 0.000 2.319 542 L HA 0.503 4.846 4.340 0.004 0.000 0.280 542 L C 0.098 176.999 176.870 0.053 0.000 1.099 542 L CA 0.703 55.565 54.840 0.037 0.000 0.828 542 L CB 0.607 42.679 42.059 0.023 0.000 1.150 542 L HN 0.674 nan 8.230 nan 0.000 0.442 543 E N 3.162 123.374 120.200 0.020 0.000 2.369 543 E HA 0.630 4.982 4.350 0.004 0.000 0.270 543 E C -1.536 175.014 176.600 -0.084 0.000 0.909 543 E CA -0.995 55.419 56.400 0.024 0.000 0.775 543 E CB 2.546 32.300 29.700 0.090 0.000 1.270 543 E HN 0.357 nan 8.360 nan 0.000 0.445 544 V N 2.655 122.494 119.914 -0.124 0.000 2.443 544 V HA 0.326 4.449 4.120 0.004 0.000 0.293 544 V C -2.479 173.581 176.094 -0.056 0.000 1.021 544 V CA -2.067 60.110 62.300 -0.204 0.000 0.848 544 V CB 1.485 32.961 31.823 -0.580 0.000 0.998 544 V HN 0.528 nan 8.190 nan 0.000 0.424 545 P HA 0.279 nan 4.420 nan 0.000 0.276 545 P C -0.700 176.635 177.300 0.058 0.000 1.230 545 P CA -0.194 62.909 63.100 0.004 0.000 0.776 545 P CB 0.481 32.182 31.700 0.002 0.000 0.888 546 I N 4.694 125.342 120.570 0.130 0.000 2.315 546 I HA 0.350 4.523 4.170 0.004 0.000 0.291 546 I C 0.973 177.233 176.117 0.239 0.000 1.006 546 I CA -0.287 61.134 61.300 0.203 0.000 1.265 546 I CB 0.288 38.492 38.000 0.340 0.000 1.387 546 I HN 0.449 nan 8.210 nan 0.000 0.475 547 R N 5.147 125.728 120.500 0.135 0.000 2.855 547 R HA 0.520 4.862 4.340 0.004 0.000 0.266 547 R C -1.216 175.053 176.300 -0.051 0.000 1.034 547 R CA -0.709 55.478 56.100 0.146 0.000 0.944 547 R CB 2.125 32.524 30.300 0.164 0.000 1.219 547 R HN 0.567 nan 8.270 nan 0.000 0.474 548 H N 1.570 120.509 119.070 -0.219 0.000 2.492 548 H HA 0.314 4.872 4.556 0.004 0.000 0.345 548 H C -1.739 173.323 175.328 -0.444 0.000 1.136 548 H CA -2.059 53.730 56.048 -0.431 0.000 1.202 548 H CB 2.469 31.927 29.762 -0.506 0.000 1.524 548 H HN 0.347 nan 8.280 nan 0.000 0.506 549 P HA -0.056 nan 4.420 nan 0.000 0.223 549 P C 0.319 177.375 177.300 -0.406 0.000 1.151 549 P CA 1.195 63.695 63.100 -1.000 0.000 0.787 549 P CB 0.775 31.628 31.700 -1.412 0.000 0.788 550 K N -2.148 118.148 120.400 -0.173 0.000 2.436 550 K HA 0.170 4.492 4.320 0.004 0.000 0.198 550 K C 0.101 176.581 176.600 -0.200 0.000 1.174 550 K CA 0.028 56.166 56.287 -0.248 0.000 0.951 550 K CB 0.344 32.591 32.500 -0.422 0.000 1.040 550 K HN -0.002 nan 8.250 nan 0.000 0.536 551 F N 2.217 122.035 119.950 -0.219 0.000 2.350 551 F HA 0.139 4.668 4.527 0.004 0.000 0.365 551 F C 1.051 176.573 175.800 -0.462 0.000 1.122 551 F CA -1.771 55.888 58.000 -0.568 0.000 1.139 551 F CB 0.882 39.131 39.000 -1.251 0.000 1.220 551 F HN -0.013 nan 8.300 nan 0.000 0.499 552 D N 3.504 123.878 120.400 -0.043 0.000 2.312 552 D HA -0.150 4.492 4.640 0.004 0.000 0.211 552 D C 1.853 178.204 176.300 0.086 0.000 0.964 552 D CA 0.937 54.962 54.000 0.041 0.000 0.877 552 D CB 0.049 40.911 40.800 0.104 0.000 0.924 552 D HN 0.627 nan 8.370 nan 0.000 0.515 553 W N -0.806 120.599 121.300 0.175 0.000 2.905 553 W HA 0.043 4.705 4.660 0.004 0.000 0.251 553 W C 1.099 177.690 176.519 0.121 0.000 1.305 553 W CA -0.519 56.886 57.345 0.101 0.000 1.465 553 W CB -1.131 28.339 29.460 0.017 0.000 1.122 553 W HN -0.095 nan 8.180 nan 0.000 0.659 554 F N 3.985 123.711 119.950 -0.373 0.000 2.126 554 F HA -0.227 4.303 4.527 0.004 0.000 0.299 554 F C 2.708 178.533 175.800 0.042 0.000 1.096 554 F CA 3.036 60.896 58.000 -0.234 0.000 1.255 554 F CB -0.322 38.474 39.000 -0.338 0.000 0.997 554 F HN -0.122 nan 8.300 nan 0.000 0.479 555 K N -0.517 120.063 120.400 0.299 0.000 2.152 555 K HA -0.198 4.124 4.320 0.004 0.000 0.206 555 K C 1.237 177.931 176.600 0.158 0.000 1.048 555 K CA 1.935 58.361 56.287 0.232 0.000 0.933 555 K CB -0.702 31.898 32.500 0.167 0.000 0.721 555 K HN 0.214 nan 8.250 nan 0.000 0.447 556 D N 1.170 121.665 120.400 0.158 0.000 2.378 556 D HA -0.029 4.613 4.640 0.004 0.000 0.227 556 D C 1.596 177.950 176.300 0.089 0.000 1.012 556 D CA 0.558 54.633 54.000 0.125 0.000 0.905 556 D CB 0.100 40.988 40.800 0.146 0.000 0.895 556 D HN 0.316 nan 8.370 nan 0.000 0.532 557 L N -0.173 121.081 121.223 0.052 0.000 2.478 557 L HA 0.042 4.384 4.340 0.004 0.000 0.223 557 L C 1.566 178.462 176.870 0.043 0.000 1.140 557 L CA 0.408 55.242 54.840 -0.010 0.000 0.842 557 L CB -0.295 41.649 42.059 -0.191 0.000 0.953 557 L HN 0.077 nan 8.230 nan 0.000 0.452 558 G N 0.758 109.600 108.800 0.070 0.000 2.198 558 G HA2 -0.282 3.680 3.960 0.004 0.000 0.260 558 G HA3 -0.282 3.680 3.960 0.004 0.000 0.260 558 G C 0.131 175.072 174.900 0.069 0.000 1.025 558 G CA 0.011 45.166 45.100 0.092 0.000 0.769 558 G HN 0.259 nan 8.290 nan 0.000 0.507 559 L N -0.502 120.729 121.223 0.014 0.000 2.357 559 L HA 0.784 5.127 4.340 0.004 0.000 0.273 559 L C 0.662 177.442 176.870 -0.150 0.000 1.080 559 L CA -0.425 54.350 54.840 -0.108 0.000 0.803 559 L CB 1.542 43.547 42.059 -0.090 0.000 1.174 559 L HN 0.510 nan 8.230 nan 0.000 0.443 560 K N 0.868 121.064 120.400 -0.339 0.000 2.615 560 K HA 0.491 4.814 4.320 0.004 0.000 0.291 560 K C -2.039 174.649 176.600 0.145 0.000 1.017 560 K CA -1.083 55.139 56.287 -0.107 0.000 0.882 560 K CB 2.098 34.455 32.500 -0.238 0.000 1.522 560 K HN 0.601 nan 8.250 nan 0.000 0.412 561 W N 1.518 122.846 121.300 0.046 0.000 3.074 561 W HA 0.360 5.023 4.660 0.004 0.000 0.332 561 W C -1.387 175.241 176.519 0.182 0.000 1.253 561 W CA -0.838 56.611 57.345 0.174 0.000 1.180 561 W CB 1.646 31.088 29.460 -0.028 0.000 1.445 561 W HN 0.697 nan 8.180 nan 0.000 0.573 562 Y N 0.323 120.551 120.300 -0.120 0.000 2.301 562 Y HA 0.568 5.120 4.550 0.004 0.000 0.328 562 Y C 0.979 177.074 175.900 0.326 0.000 1.242 562 Y CA 0.069 58.164 58.100 -0.008 0.000 1.323 562 Y CB 0.429 38.746 38.460 -0.239 0.000 1.266 562 Y HN 0.423 nan 8.280 nan 0.000 0.527 563 G N 1.663 110.681 108.800 0.362 0.000 2.623 563 G HA2 0.011 3.973 3.960 0.004 0.000 0.214 563 G HA3 0.011 3.973 3.960 0.004 0.000 0.214 563 G C -0.321 174.908 174.900 0.548 0.000 1.138 563 G CA 0.001 45.377 45.100 0.460 0.000 0.794 563 G HN 0.539 nan 8.290 nan 0.000 0.535 564 L N 2.511 124.018 121.223 0.473 0.000 2.277 564 L HA 0.473 4.816 4.340 0.004 0.000 0.284 564 L C -2.327 174.706 176.870 0.271 0.000 1.028 564 L CA -2.602 52.425 54.840 0.312 0.000 0.835 564 L CB 1.715 43.889 42.059 0.193 0.000 1.215 564 L HN -0.185 nan 8.230 nan 0.000 0.425 565 P HA 0.304 nan 4.420 nan 0.000 0.291 565 P C -1.274 175.931 177.300 -0.159 0.000 1.340 565 P CA -0.328 62.643 63.100 -0.215 0.000 0.799 565 P CB 1.391 32.526 31.700 -0.943 0.000 0.917 566 A N 4.696 127.424 122.820 -0.152 0.000 2.893 566 A HA 0.344 4.667 4.320 0.004 0.000 0.333 566 A C -0.062 177.267 177.584 -0.424 0.000 1.152 566 A CA -0.653 51.213 52.037 -0.285 0.000 0.782 566 A CB 0.374 19.221 19.000 -0.256 0.000 1.108 566 A HN 0.309 nan 8.150 nan 0.000 0.469 567 V N 2.522 122.048 119.914 -0.646 0.000 2.557 567 V HA 0.098 4.220 4.120 0.004 0.000 0.301 567 V C 1.335 176.973 176.094 -0.761 0.000 1.026 567 V CA 1.605 63.482 62.300 -0.706 0.000 1.137 567 V CB 0.863 32.149 31.823 -0.894 0.000 0.917 567 V HN 1.054 nan 8.190 nan 0.000 0.484 568 S N 1.746 117.204 115.700 -0.404 0.000 2.780 568 S HA 0.084 4.556 4.470 0.004 0.000 0.248 568 S C 0.726 175.251 174.600 -0.125 0.000 1.036 568 S CA -0.052 57.995 58.200 -0.255 0.000 1.061 568 S CB -0.076 63.014 63.200 -0.183 0.000 1.037 568 S HN 0.827 nan 8.310 nan 0.000 0.584 569 N N 0.995 119.623 118.700 -0.121 0.000 2.204 569 N HA 0.321 5.063 4.740 0.004 0.000 0.219 569 N C -0.019 175.500 175.510 0.014 0.000 1.151 569 N CA -0.342 52.675 53.050 -0.056 0.000 0.867 569 N CB -0.224 38.215 38.487 -0.079 0.000 1.043 569 N HN 0.379 nan 8.380 nan 0.000 0.516 570 M N 0.357 119.990 119.600 0.054 0.000 2.494 570 M HA 0.375 4.857 4.480 0.004 0.000 0.300 570 M C -0.487 175.932 176.300 0.198 0.000 1.189 570 M CA -0.930 54.459 55.300 0.149 0.000 0.982 570 M CB 1.943 34.663 32.600 0.199 0.000 1.534 570 M HN 0.043 nan 8.290 nan 0.000 0.488 571 L N 2.080 123.423 121.223 0.199 0.000 2.322 571 L HA 0.548 4.890 4.340 0.004 0.000 0.281 571 L C -1.486 175.515 176.870 0.218 0.000 1.014 571 L CA -0.969 53.982 54.840 0.185 0.000 0.815 571 L CB 1.366 43.483 42.059 0.096 0.000 1.247 571 L HN 0.568 nan 8.230 nan 0.000 0.421 572 L N 4.933 126.289 121.223 0.220 0.000 2.265 572 L HA 0.434 4.777 4.340 0.004 0.000 0.289 572 L C -0.435 176.472 176.870 0.061 0.000 1.033 572 L CA 0.206 55.075 54.840 0.047 0.000 0.814 572 L CB 1.237 43.329 42.059 0.055 0.000 1.203 572 L HN 0.706 nan 8.230 nan 0.000 0.423 573 E N 5.963 126.118 120.200 -0.076 0.000 2.134 573 E HA 0.482 4.834 4.350 0.004 0.000 0.278 573 E C -1.386 175.143 176.600 -0.117 0.000 0.959 573 E CA -0.460 55.908 56.400 -0.053 0.000 0.783 573 E CB 0.892 30.552 29.700 -0.067 0.000 1.095 573 E HN 0.722 nan 8.360 nan 0.000 0.399 574 I N 3.773 124.284 120.570 -0.098 0.000 2.478 574 I HA 0.299 4.472 4.170 0.004 0.000 0.287 574 I C 0.703 176.582 176.117 -0.397 0.000 1.042 574 I CA -0.727 60.379 61.300 -0.323 0.000 1.067 574 I CB 1.965 39.756 38.000 -0.348 0.000 1.233 574 I HN 0.893 nan 8.210 nan 0.000 0.431 575 G N 4.298 112.814 108.800 -0.473 0.000 2.379 575 G HA2 -0.142 3.821 3.960 0.004 0.000 0.297 575 G HA3 -0.142 3.821 3.960 0.004 0.000 0.297 575 G C 1.041 175.967 174.900 0.044 0.000 1.004 575 G CA 0.854 45.868 45.100 -0.145 0.000 0.921 575 G HN 1.506 nan 8.290 nan 0.000 0.511 576 G N -1.913 106.880 108.800 -0.013 0.000 2.284 576 G HA2 -0.255 3.707 3.960 0.004 0.000 0.247 576 G HA3 -0.255 3.707 3.960 0.004 0.000 0.247 576 G C 0.597 175.470 174.900 -0.044 0.000 1.012 576 G CA 0.488 45.595 45.100 0.013 0.000 0.618 576 G HN 1.311 nan 8.290 nan 0.000 0.521 577 L N 0.998 122.151 121.223 -0.117 0.000 2.417 577 L HA 0.509 4.851 4.340 0.004 0.000 0.268 577 L C 0.374 177.068 176.870 -0.293 0.000 1.158 577 L CA -0.184 54.488 54.840 -0.281 0.000 0.819 577 L CB 0.754 42.545 42.059 -0.448 0.000 1.112 577 L HN 0.206 nan 8.230 nan 0.000 0.458 578 E N 2.708 122.667 120.200 -0.402 0.000 2.145 578 E HA 0.326 4.678 4.350 0.004 0.000 0.262 578 E C -1.448 174.905 176.600 -0.413 0.000 0.883 578 E CA -0.348 55.890 56.400 -0.271 0.000 0.748 578 E CB 1.315 30.932 29.700 -0.140 0.000 1.140 578 E HN 0.275 nan 8.360 nan 0.000 0.417 579 F N 1.992 121.919 119.950 -0.037 0.000 2.303 579 F HA 0.086 4.616 4.527 0.004 0.000 0.368 579 F C 1.553 177.389 175.800 0.060 0.000 1.105 579 F CA -0.495 57.505 58.000 -0.001 0.000 1.153 579 F CB 1.037 40.020 39.000 -0.028 0.000 1.362 579 F HN 0.405 nan 8.300 nan 0.000 0.511 580 S N 1.188 116.989 115.700 0.169 0.000 2.515 580 S HA 0.223 4.695 4.470 0.004 0.000 0.231 580 S C 0.804 175.523 174.600 0.199 0.000 0.987 580 S CA 0.273 58.564 58.200 0.152 0.000 0.936 580 S CB 0.025 63.287 63.200 0.103 0.000 0.766 580 S HN 0.485 nan 8.310 nan 0.000 0.528 581 A N 0.983 123.975 122.820 0.287 0.000 2.466 581 A HA 0.590 4.912 4.320 0.004 0.000 0.291 581 A C -0.117 177.703 177.584 0.395 0.000 1.234 581 A CA -0.650 51.594 52.037 0.345 0.000 0.752 581 A CB 0.255 19.502 19.000 0.411 0.000 1.153 581 A HN 0.992 nan 8.150 nan 0.000 0.458 582 C N 0.877 120.351 119.300 0.291 0.000 3.235 582 C HA 0.470 4.933 4.460 0.004 0.000 0.198 582 C C -2.726 172.387 174.990 0.204 0.000 1.527 582 C CA -1.816 57.343 59.018 0.235 0.000 1.167 582 C CB -0.236 27.683 27.740 0.299 0.000 1.938 582 C HN 0.573 nan 8.230 nan 0.000 0.593 583 P HA 0.251 nan 4.420 nan 0.000 0.264 583 P C -0.592 176.729 177.300 0.035 0.000 1.193 583 P CA 1.068 64.120 63.100 -0.079 0.000 0.763 583 P CB 0.362 31.997 31.700 -0.109 0.000 0.810 584 F N 0.167 120.061 119.950 -0.094 0.000 2.588 584 F HA 0.773 5.303 4.527 0.004 0.000 0.314 584 F C -0.638 175.085 175.800 -0.128 0.000 1.069 584 F CA -1.280 56.671 58.000 -0.081 0.000 0.931 584 F CB 1.615 40.432 39.000 -0.305 0.000 1.260 584 F HN 0.383 nan 8.300 nan 0.000 0.465 585 S N 0.319 116.131 115.700 0.188 0.000 2.564 585 S HA 0.945 5.418 4.470 0.004 0.000 0.274 585 S C -0.660 173.919 174.600 -0.036 0.000 1.124 585 S CA -0.180 58.056 58.200 0.060 0.000 0.869 585 S CB 1.521 64.821 63.200 0.166 0.000 1.105 585 S HN 1.426 nan 8.310 nan 0.000 0.472 586 G N 0.064 108.793 108.800 -0.118 0.000 3.324 586 G HA2 0.731 4.693 3.960 0.004 0.000 0.188 586 G HA3 0.731 4.693 3.960 0.004 0.000 0.188 586 G C -1.448 173.472 174.900 0.033 0.000 1.384 586 G CA -0.220 44.736 45.100 -0.240 0.000 0.841 586 G HN 1.177 nan 8.290 nan 0.000 0.758 587 W N -1.556 119.745 121.300 0.002 0.000 3.137 587 W HA 0.777 5.439 4.660 0.004 0.000 0.324 587 W C -1.644 174.879 176.519 0.006 0.000 1.253 587 W CA -2.205 55.160 57.345 0.034 0.000 1.183 587 W CB 0.343 29.865 29.460 0.103 0.000 1.424 587 W HN 0.440 nan 8.180 nan 0.000 0.566 588 Y N 2.606 123.099 120.300 0.321 0.000 2.397 588 Y HA 0.298 4.850 4.550 0.004 0.000 0.335 588 Y C 0.938 176.898 175.900 0.100 0.000 1.213 588 Y CA -0.522 57.645 58.100 0.111 0.000 1.391 588 Y CB 1.194 39.619 38.460 -0.059 0.000 1.293 588 Y HN 0.427 nan 8.280 nan 0.000 0.557 589 M N 2.271 122.016 119.600 0.241 0.000 2.238 589 M HA 0.334 4.817 4.480 0.004 0.000 0.350 589 M C 1.117 177.411 176.300 -0.011 0.000 1.138 589 M CA -0.062 55.309 55.300 0.119 0.000 1.040 589 M CB 1.323 33.971 32.600 0.080 0.000 1.639 589 M HN 0.885 nan 8.290 nan 0.000 0.451 590 G N 1.513 110.265 108.800 -0.081 0.000 2.556 590 G HA2 -0.327 3.635 3.960 0.004 0.000 0.220 590 G HA3 -0.327 3.635 3.960 0.004 0.000 0.220 590 G C 1.148 175.888 174.900 -0.267 0.000 1.156 590 G CA 1.878 46.848 45.100 -0.216 0.000 0.766 590 G HN 0.893 nan 8.290 nan 0.000 0.583 591 T N -0.738 113.696 114.554 -0.200 0.000 2.849 591 T HA -0.062 4.290 4.350 0.004 0.000 0.270 591 T C 1.932 176.470 174.700 -0.270 0.000 1.066 591 T CA 1.690 63.633 62.100 -0.262 0.000 1.130 591 T CB -0.319 68.363 68.868 -0.310 0.000 0.864 591 T HN 0.558 nan 8.240 nan 0.000 0.481 592 E N 0.892 120.956 120.200 -0.226 0.000 2.085 592 E HA -0.055 4.297 4.350 0.004 0.000 0.194 592 E C 2.068 178.416 176.600 -0.421 0.000 0.994 592 E CA 1.428 57.710 56.400 -0.196 0.000 0.801 592 E CB -0.295 29.433 29.700 0.048 0.000 0.743 592 E HN 0.613 nan 8.360 nan 0.000 0.453 593 I N 0.105 120.255 120.570 -0.700 0.000 2.364 593 I HA -0.032 4.140 4.170 0.004 0.000 0.241 593 I C 2.601 178.154 176.117 -0.941 0.000 1.082 593 I CA 0.837 61.443 61.300 -1.158 0.000 1.401 593 I CB -0.512 36.601 38.000 -1.479 0.000 1.126 593 I HN 0.090 nan 8.210 nan 0.000 0.429 594 G N 0.592 109.033 108.800 -0.598 0.000 2.432 594 G HA2 -0.120 3.843 3.960 0.004 0.000 0.219 594 G HA3 -0.120 3.843 3.960 0.004 0.000 0.219 594 G C 1.574 176.392 174.900 -0.137 0.000 1.135 594 G CA 0.988 45.926 45.100 -0.269 0.000 0.767 594 G HN 0.224 nan 8.290 nan 0.000 0.550 595 V N 0.012 119.804 119.914 -0.203 0.000 2.490 595 V HA 0.091 4.213 4.120 0.004 0.000 0.238 595 V C 2.755 178.778 176.094 -0.119 0.000 1.056 595 V CA 0.822 63.038 62.300 -0.140 0.000 1.075 595 V CB -0.212 31.501 31.823 -0.184 0.000 0.746 595 V HN 0.110 nan 8.190 nan 0.000 0.479 596 R N 0.772 121.171 120.500 -0.169 0.000 2.051 596 R HA -0.035 4.308 4.340 0.004 0.000 0.225 596 R C 1.947 178.201 176.300 -0.078 0.000 1.155 596 R CA 1.542 57.570 56.100 -0.121 0.000 0.945 596 R CB -1.147 29.071 30.300 -0.137 0.000 0.840 596 R HN 0.473 nan 8.270 nan 0.000 0.432 597 D N 0.149 120.427 120.400 -0.202 0.000 2.144 597 D HA -0.151 4.492 4.640 0.004 0.000 0.199 597 D C 2.000 178.362 176.300 0.102 0.000 0.984 597 D CA 1.270 55.175 54.000 -0.159 0.000 0.834 597 D CB -0.208 40.149 40.800 -0.738 0.000 0.955 597 D HN 0.390 nan 8.370 nan 0.000 0.465 598 Y N -0.495 119.727 120.300 -0.129 0.000 2.436 598 Y HA 0.004 4.556 4.550 0.004 0.000 0.288 598 Y C 2.188 178.135 175.900 0.078 0.000 1.112 598 Y CA 0.119 58.222 58.100 0.006 0.000 1.220 598 Y CB 0.434 38.864 38.460 -0.050 0.000 1.073 598 Y HN 0.006 nan 8.280 nan 0.000 0.552 599 C N -0.593 118.817 119.300 0.183 0.000 3.070 599 C HA 0.164 4.627 4.460 0.004 0.000 0.280 599 C C 0.230 175.263 174.990 0.072 0.000 1.264 599 C CA -0.684 58.403 59.018 0.116 0.000 1.690 599 C CB -0.821 26.961 27.740 0.069 0.000 2.049 599 C HN 0.230 nan 8.230 nan 0.000 0.636 600 D N 1.449 121.889 120.400 0.067 0.000 2.443 600 D HA 0.017 4.659 4.640 0.004 0.000 0.239 600 D C 0.865 177.202 176.300 0.062 0.000 1.136 600 D CA 0.497 54.522 54.000 0.043 0.000 0.879 600 D CB 0.365 41.189 40.800 0.041 0.000 1.195 600 D HN 0.364 nan 8.370 nan 0.000 0.443 601 N N -0.043 118.682 118.700 0.041 0.000 2.223 601 N HA -0.119 4.623 4.740 0.004 0.000 0.185 601 N C 0.813 176.349 175.510 0.044 0.000 1.016 601 N CA 0.564 53.641 53.050 0.045 0.000 0.863 601 N CB 0.173 38.680 38.487 0.033 0.000 0.983 601 N HN 0.134 nan 8.380 nan 0.000 0.429 602 S N -0.117 115.608 115.700 0.042 0.000 2.605 602 S HA 0.201 4.673 4.470 0.004 0.000 0.217 602 S C 0.728 175.357 174.600 0.047 0.000 0.958 602 S CA 0.058 58.281 58.200 0.038 0.000 0.919 602 S CB 0.293 63.515 63.200 0.037 0.000 0.780 602 S HN 0.202 nan 8.310 nan 0.000 0.507 603 R N -0.193 120.352 120.500 0.075 0.000 2.769 603 R HA 0.371 4.713 4.340 0.004 0.000 0.117 603 R C 0.720 177.068 176.300 0.079 0.000 1.152 603 R CA -0.502 55.667 56.100 0.115 0.000 0.887 603 R CB -0.992 29.440 30.300 0.220 0.000 1.099 603 R HN 0.162 nan 8.270 nan 0.000 0.398 604 Y N 1.670 122.079 120.300 0.183 0.000 2.497 604 Y HA -0.010 4.542 4.550 0.004 0.000 0.292 604 Y C 0.607 176.570 175.900 0.105 0.000 1.137 604 Y CA 1.085 59.283 58.100 0.164 0.000 1.285 604 Y CB -0.353 38.262 38.460 0.258 0.000 0.991 604 Y HN 0.542 nan 8.280 nan 0.000 0.556 605 N N 1.019 119.849 118.700 0.216 0.000 2.669 605 N HA -0.223 4.519 4.740 0.004 0.000 0.266 605 N C 0.515 176.107 175.510 0.137 0.000 1.024 605 N CA 0.325 53.460 53.050 0.142 0.000 0.766 605 N CB -0.920 37.621 38.487 0.091 0.000 0.898 605 N HN 0.626 nan 8.380 nan 0.000 0.548 606 I N -2.211 118.447 120.570 0.145 0.000 3.883 606 I HA 0.070 4.242 4.170 0.004 0.000 0.326 606 I C 1.666 177.851 176.117 0.113 0.000 1.283 606 I CA -0.385 60.975 61.300 0.100 0.000 1.161 606 I CB -0.007 38.011 38.000 0.030 0.000 1.012 606 I HN 0.235 nan 8.210 nan 0.000 0.421 607 L N 1.261 122.570 121.223 0.143 0.000 2.021 607 L HA -0.217 4.125 4.340 0.004 0.000 0.215 607 L C 2.666 179.710 176.870 0.289 0.000 1.074 607 L CA 1.938 56.892 54.840 0.191 0.000 0.760 607 L CB -0.550 41.590 42.059 0.134 0.000 0.889 607 L HN 0.391 nan 8.230 nan 0.000 0.433 608 E N -0.346 120.012 120.200 0.264 0.000 2.031 608 E HA -0.291 4.061 4.350 0.004 0.000 0.193 608 E C 2.080 178.711 176.600 0.051 0.000 0.994 608 E CA 1.404 57.920 56.400 0.193 0.000 0.800 608 E CB -0.107 29.659 29.700 0.110 0.000 0.752 608 E HN 0.450 nan 8.360 nan 0.000 0.447 609 E N 0.601 120.816 120.200 0.025 0.000 2.130 609 E HA -0.198 4.154 4.350 0.004 0.000 0.196 609 E C 2.070 178.630 176.600 -0.068 0.000 0.998 609 E CA 1.220 57.596 56.400 -0.041 0.000 0.806 609 E CB 0.179 29.861 29.700 -0.030 0.000 0.738 609 E HN 0.042 nan 8.360 nan 0.000 0.459 610 V N 0.882 120.806 119.914 0.017 0.000 2.379 610 V HA -0.192 3.931 4.120 0.004 0.000 0.245 610 V C 2.427 178.552 176.094 0.051 0.000 1.044 610 V CA 1.614 63.960 62.300 0.077 0.000 1.036 610 V CB -0.639 31.296 31.823 0.187 0.000 0.664 610 V HN 0.429 nan 8.190 nan 0.000 0.453 611 A N -0.001 122.884 122.820 0.107 0.000 1.933 611 A HA -0.232 4.091 4.320 0.004 0.000 0.218 611 A C 2.277 179.791 177.584 -0.115 0.000 1.175 611 A CA 1.921 54.019 52.037 0.101 0.000 0.628 611 A CB -0.397 18.781 19.000 0.297 0.000 0.814 611 A HN 0.562 nan 8.150 nan 0.000 0.444 612 K N -0.237 120.050 120.400 -0.188 0.000 2.026 612 K HA -0.125 4.198 4.320 0.004 0.000 0.208 612 K C 1.951 178.328 176.600 -0.371 0.000 1.048 612 K CA 1.367 57.496 56.287 -0.263 0.000 0.929 612 K CB -0.161 32.198 32.500 -0.235 0.000 0.713 612 K HN 0.192 nan 8.250 nan 0.000 0.439 613 K N 0.728 120.802 120.400 -0.543 0.000 2.103 613 K HA -0.083 4.240 4.320 0.004 0.000 0.207 613 K C 1.928 177.955 176.600 -0.955 0.000 1.048 613 K CA 1.434 57.109 56.287 -1.020 0.000 0.930 613 K CB -0.173 31.184 32.500 -1.906 0.000 0.716 613 K HN 0.276 nan 8.250 nan 0.000 0.444 614 M N 0.538 119.800 119.600 -0.563 0.000 2.619 614 M HA -0.048 4.435 4.480 0.004 0.000 0.251 614 M C -0.147 176.026 176.300 -0.212 0.000 1.106 614 M CA 0.357 55.474 55.300 -0.305 0.000 1.086 614 M CB -0.162 32.388 32.600 -0.085 0.000 1.465 614 M HN 0.168 nan 8.290 nan 0.000 0.506 615 D N 2.494 122.749 120.400 -0.241 0.000 3.082 615 D HA -0.172 4.470 4.640 0.004 0.000 0.234 615 D C -1.212 175.022 176.300 -0.110 0.000 1.159 615 D CA 0.473 54.364 54.000 -0.181 0.000 0.875 615 D CB -0.566 40.134 40.800 -0.166 0.000 0.946 615 D HN 0.291 nan 8.370 nan 0.000 0.411 616 L N 1.167 122.331 121.223 -0.099 0.000 2.358 616 L HA 0.337 4.679 4.340 0.004 0.000 0.268 616 L C 0.973 177.780 176.870 -0.106 0.000 1.032 616 L CA -0.943 53.880 54.840 -0.028 0.000 0.805 616 L CB 0.917 43.035 42.059 0.098 0.000 1.253 616 L HN 0.028 nan 8.230 nan 0.000 0.452 617 D N 1.689 122.062 120.400 -0.044 0.000 2.416 617 D HA 0.121 4.763 4.640 0.004 0.000 0.240 617 D C 0.482 176.654 176.300 -0.212 0.000 1.250 617 D CA 0.243 54.191 54.000 -0.087 0.000 0.967 617 D CB 0.634 41.432 40.800 -0.002 0.000 1.059 617 D HN 0.364 nan 8.370 nan 0.000 0.512 618 M N 2.346 121.660 119.600 -0.476 0.000 2.568 618 M HA 0.108 4.590 4.480 0.004 0.000 0.226 618 M C 1.687 177.731 176.300 -0.426 0.000 1.148 618 M CA 0.019 54.750 55.300 -0.949 0.000 1.007 618 M CB 0.387 32.309 32.600 -1.130 0.000 1.651 618 M HN 0.164 nan 8.290 nan 0.000 0.488 619 R N 1.706 122.089 120.500 -0.194 0.000 2.090 619 R HA -0.016 4.327 4.340 0.004 0.000 0.228 619 R C 0.323 176.631 176.300 0.013 0.000 1.110 619 R CA 0.926 56.978 56.100 -0.079 0.000 0.973 619 R CB 0.034 30.301 30.300 -0.055 0.000 0.869 619 R HN 0.355 nan 8.270 nan 0.000 0.440 620 K N -0.563 119.884 120.400 0.079 0.000 2.464 620 K HA 0.238 4.560 4.320 0.004 0.000 0.253 620 K C 0.374 177.128 176.600 0.256 0.000 0.933 620 K CA -0.438 55.932 56.287 0.139 0.000 0.801 620 K CB 1.908 34.459 32.500 0.086 0.000 1.271 620 K HN -0.153 nan 8.250 nan 0.000 0.430 621 T N -1.643 113.048 114.554 0.228 0.000 2.803 621 T HA -0.226 4.126 4.350 0.004 0.000 0.269 621 T C 1.810 176.572 174.700 0.103 0.000 1.052 621 T CA 1.759 63.964 62.100 0.175 0.000 1.136 621 T CB -0.613 68.298 68.868 0.072 0.000 0.864 621 T HN 0.670 nan 8.240 nan 0.000 0.467 622 S N 2.112 117.869 115.700 0.094 0.000 2.537 622 S HA -0.099 4.373 4.470 0.004 0.000 0.240 622 S C 2.125 176.774 174.600 0.083 0.000 0.981 622 S CA 0.937 59.177 58.200 0.066 0.000 0.948 622 S CB -0.936 62.296 63.200 0.054 0.000 0.759 622 S HN 0.814 nan 8.310 nan 0.000 0.531 623 S N 1.710 117.495 115.700 0.141 0.000 2.489 623 S HA 0.214 4.686 4.470 0.004 0.000 0.228 623 S C 0.956 175.642 174.600 0.145 0.000 0.995 623 S CA 0.275 58.568 58.200 0.155 0.000 0.934 623 S CB -0.956 62.374 63.200 0.217 0.000 0.771 623 S HN 0.621 nan 8.310 nan 0.000 0.522 624 L N 1.048 122.327 121.223 0.093 0.000 3.634 624 L HA -0.166 4.176 4.340 0.004 0.000 0.423 624 L C 1.563 178.438 176.870 0.008 0.000 1.253 624 L CA 0.589 55.419 54.840 -0.018 0.000 0.885 624 L CB -2.373 39.688 42.059 0.003 0.000 1.789 624 L HN 0.722 nan 8.230 nan 0.000 0.904 625 W N -0.135 121.180 121.300 0.025 0.000 2.381 625 W HA -0.116 4.546 4.660 0.004 0.000 0.301 625 W C 1.744 178.287 176.519 0.039 0.000 1.205 625 W CA 1.276 58.638 57.345 0.029 0.000 1.285 625 W CB -0.741 28.728 29.460 0.014 0.000 1.133 625 W HN 0.250 nan 8.180 nan 0.000 0.521 626 K N 1.006 120.868 120.400 -0.897 0.000 2.063 626 K HA -0.189 4.134 4.320 0.004 0.000 0.208 626 K C 1.500 177.941 176.600 -0.265 0.000 1.048 626 K CA 2.463 58.290 56.287 -0.768 0.000 0.928 626 K CB -0.311 31.587 32.500 -1.005 0.000 0.713 626 K HN 0.075 nan 8.250 nan 0.000 0.442 627 D N 0.390 120.668 120.400 -0.203 0.000 2.117 627 D HA -0.129 4.513 4.640 0.004 0.000 0.198 627 D C 1.972 178.279 176.300 0.011 0.000 0.982 627 D CA 0.983 54.935 54.000 -0.079 0.000 0.828 627 D CB -0.008 40.753 40.800 -0.065 0.000 0.967 627 D HN 0.196 nan 8.370 nan 0.000 0.464 628 Q N 0.198 120.031 119.800 0.056 0.000 2.084 628 Q HA -0.089 4.253 4.340 0.004 0.000 0.202 628 Q C 2.282 178.386 176.000 0.172 0.000 0.978 628 Q CA 1.338 57.216 55.803 0.125 0.000 0.844 628 Q CB -0.178 28.654 28.738 0.157 0.000 0.898 628 Q HN 0.296 nan 8.270 nan 0.000 0.426 629 A N 0.891 123.823 122.820 0.187 0.000 1.902 629 A HA -0.179 4.143 4.320 0.004 0.000 0.217 629 A C 2.053 179.765 177.584 0.213 0.000 1.181 629 A CA 1.089 53.270 52.037 0.240 0.000 0.623 629 A CB -0.646 18.512 19.000 0.263 0.000 0.818 629 A HN 0.339 nan 8.150 nan 0.000 0.443 630 L N 0.068 121.364 121.223 0.122 0.000 2.013 630 L HA -0.156 4.186 4.340 0.004 0.000 0.212 630 L C 2.411 179.343 176.870 0.103 0.000 1.073 630 L CA 2.053 56.946 54.840 0.088 0.000 0.753 630 L CB -0.536 41.528 42.059 0.008 0.000 0.890 630 L HN 0.173 nan 8.230 nan 0.000 0.432 631 V N -0.328 119.650 119.914 0.107 0.000 2.295 631 V HA -0.236 3.886 4.120 0.004 0.000 0.246 631 V C 2.636 178.820 176.094 0.151 0.000 1.049 631 V CA 1.787 64.153 62.300 0.111 0.000 1.024 631 V CB -0.724 31.165 31.823 0.111 0.000 0.648 631 V HN 0.452 nan 8.190 nan 0.000 0.447 632 E N 0.055 120.397 120.200 0.237 0.000 2.077 632 E HA -0.168 4.184 4.350 0.004 0.000 0.193 632 E C 2.151 178.929 176.600 0.296 0.000 0.989 632 E CA 1.358 57.967 56.400 0.348 0.000 0.800 632 E CB -0.351 29.654 29.700 0.508 0.000 0.746 632 E HN 0.581 nan 8.360 nan 0.000 0.452 633 I N 1.148 121.911 120.570 0.323 0.000 2.226 633 I HA -0.288 3.884 4.170 0.004 0.000 0.245 633 I C 1.671 177.861 176.117 0.122 0.000 1.100 633 I CA 1.151 62.648 61.300 0.329 0.000 1.374 633 I CB -0.311 37.920 38.000 0.386 0.000 1.057 633 I HN 0.065 nan 8.210 nan 0.000 0.413 634 N N 0.715 119.459 118.700 0.073 0.000 2.331 634 N HA -0.038 4.704 4.740 0.004 0.000 0.180 634 N C 1.847 177.333 175.510 -0.040 0.000 1.019 634 N CA 0.859 53.904 53.050 -0.007 0.000 0.881 634 N CB -0.024 38.456 38.487 -0.012 0.000 0.972 634 N HN 0.276 nan 8.380 nan 0.000 0.435 635 I N 0.412 120.951 120.570 -0.051 0.000 2.252 635 I HA -0.216 3.957 4.170 0.004 0.000 0.245 635 I C 2.241 178.209 176.117 -0.249 0.000 1.102 635 I CA 0.693 61.904 61.300 -0.148 0.000 1.385 635 I CB -0.202 37.672 38.000 -0.210 0.000 1.064 635 I HN 0.166 nan 8.210 nan 0.000 0.414 636 A N 0.304 122.925 122.820 -0.332 0.000 1.902 636 A HA -0.150 4.172 4.320 0.004 0.000 0.217 636 A C 2.409 179.912 177.584 -0.135 0.000 1.181 636 A CA 1.656 53.446 52.037 -0.412 0.000 0.623 636 A CB -0.924 17.526 19.000 -0.917 0.000 0.818 636 A HN 0.229 nan 8.150 nan 0.000 0.443 637 V N 0.133 119.998 119.914 -0.082 0.000 2.261 637 V HA -0.277 3.846 4.120 0.004 0.000 0.246 637 V C 2.596 178.672 176.094 -0.030 0.000 1.047 637 V CA 2.076 64.354 62.300 -0.037 0.000 1.015 637 V CB -0.820 30.892 31.823 -0.185 0.000 0.642 637 V HN 0.569 nan 8.190 nan 0.000 0.446 638 L N -1.328 119.854 121.223 -0.069 0.000 2.017 638 L HA -0.221 4.122 4.340 0.004 0.000 0.208 638 L C 2.526 179.425 176.870 0.048 0.000 1.073 638 L CA 2.166 56.985 54.840 -0.034 0.000 0.745 638 L CB -0.790 41.252 42.059 -0.030 0.000 0.894 638 L HN 0.411 nan 8.230 nan 0.000 0.432 639 Y N 0.678 120.917 120.300 -0.101 0.000 2.165 639 Y HA -0.302 4.251 4.550 0.004 0.000 0.286 639 Y C 2.743 178.617 175.900 -0.042 0.000 1.155 639 Y CA 1.775 59.810 58.100 -0.109 0.000 1.164 639 Y CB -0.326 38.001 38.460 -0.222 0.000 0.978 639 Y HN 0.088 nan 8.280 nan 0.000 0.513 640 S N 0.106 115.759 115.700 -0.078 0.000 2.348 640 S HA -0.159 4.313 4.470 0.004 0.000 0.221 640 S C 1.782 176.351 174.600 -0.053 0.000 1.033 640 S CA 1.463 59.593 58.200 -0.115 0.000 1.010 640 S CB -0.788 62.450 63.200 0.063 0.000 0.891 640 S HN 0.429 nan 8.310 nan 0.000 0.442 641 F N 2.073 121.948 119.950 -0.124 0.000 2.095 641 F HA -0.130 4.400 4.527 0.004 0.000 0.298 641 F C 2.690 178.420 175.800 -0.117 0.000 1.104 641 F CA 1.182 59.130 58.000 -0.085 0.000 1.232 641 F CB -0.840 38.134 39.000 -0.043 0.000 0.987 641 F HN 0.223 nan 8.300 nan 0.000 0.475 642 Q N -0.607 119.226 119.800 0.054 0.000 2.050 642 Q HA -0.178 4.164 4.340 0.004 0.000 0.202 642 Q C 2.366 178.287 176.000 -0.132 0.000 0.980 642 Q CA 1.954 57.732 55.803 -0.041 0.000 0.840 642 Q CB -0.447 28.266 28.738 -0.042 0.000 0.898 642 Q HN 0.269 nan 8.270 nan 0.000 0.424 643 S N 0.983 116.524 115.700 -0.265 0.000 2.399 643 S HA -0.120 4.352 4.470 0.004 0.000 0.231 643 S C 0.920 175.401 174.600 -0.199 0.000 1.022 643 S CA 1.232 59.246 58.200 -0.311 0.000 0.983 643 S CB -0.087 62.774 63.200 -0.565 0.000 0.803 643 S HN 0.318 nan 8.310 nan 0.000 0.480 644 D N 0.588 120.879 120.400 -0.183 0.000 2.328 644 D HA 0.165 4.807 4.640 0.004 0.000 0.221 644 D C 0.014 176.240 176.300 -0.123 0.000 1.072 644 D CA 0.105 54.012 54.000 -0.154 0.000 0.850 644 D CB -0.059 40.626 40.800 -0.192 0.000 0.922 644 D HN 0.275 nan 8.370 nan 0.000 0.516 645 K N -0.521 119.818 120.400 -0.102 0.000 3.096 645 K HA -0.139 4.183 4.320 0.004 0.000 0.266 645 K C -0.850 175.710 176.600 -0.067 0.000 1.043 645 K CA 0.114 56.355 56.287 -0.077 0.000 0.758 645 K CB -1.519 30.937 32.500 -0.073 0.000 1.260 645 K HN 0.016 nan 8.250 nan 0.000 0.481 646 V N 1.382 121.265 119.914 -0.050 0.000 2.384 646 V HA 0.134 4.257 4.120 0.004 0.000 0.287 646 V C 0.750 176.912 176.094 0.113 0.000 1.020 646 V CA -0.695 61.600 62.300 -0.007 0.000 0.850 646 V CB 1.846 33.583 31.823 -0.145 0.000 0.987 646 V HN 0.261 nan 8.190 nan 0.000 0.436 647 T N 6.579 121.154 114.554 0.036 0.000 2.933 647 T HA 0.344 4.697 4.350 0.004 0.000 0.306 647 T C -0.222 174.529 174.700 0.084 0.000 1.045 647 T CA 0.970 63.019 62.100 -0.085 0.000 1.143 647 T CB 0.042 68.705 68.868 -0.341 0.000 1.003 647 T HN 0.591 nan 8.240 nan 0.000 0.540 648 I N 2.216 122.777 120.570 -0.015 0.000 2.842 648 I HA 0.556 4.729 4.170 0.004 0.000 0.296 648 I C -1.641 174.503 176.117 0.044 0.000 1.538 648 I CA -0.895 60.453 61.300 0.080 0.000 0.994 648 I CB 1.778 39.770 38.000 -0.013 0.000 1.372 648 I HN 0.468 nan 8.210 nan 0.000 0.478 649 V N 5.232 125.230 119.914 0.140 0.000 2.656 649 V HA 0.523 4.645 4.120 0.004 0.000 0.307 649 V C -1.128 175.014 176.094 0.080 0.000 1.051 649 V CA -0.231 62.146 62.300 0.129 0.000 0.893 649 V CB 2.262 34.242 31.823 0.262 0.000 0.999 649 V HN 0.875 nan 8.190 nan 0.000 0.426 650 D N 3.702 124.128 120.400 0.043 0.000 2.354 650 D HA 0.214 4.856 4.640 0.004 0.000 0.247 650 D C 1.234 177.529 176.300 -0.009 0.000 1.138 650 D CA 0.074 54.082 54.000 0.013 0.000 0.958 650 D CB 0.507 41.285 40.800 -0.037 0.000 1.144 650 D HN 0.736 nan 8.370 nan 0.000 0.458 651 H N -0.084 118.901 119.070 -0.141 0.000 2.456 651 H HA -0.136 4.422 4.556 0.004 0.000 0.296 651 H C 0.972 176.199 175.328 -0.168 0.000 1.079 651 H CA 1.273 57.212 56.048 -0.181 0.000 1.322 651 H CB -0.574 29.027 29.762 -0.268 0.000 1.388 651 H HN 0.515 nan 8.280 nan 0.000 0.538 652 H N 0.828 119.696 119.070 -0.335 0.000 2.307 652 H HA -0.074 4.484 4.556 0.004 0.000 0.303 652 H C 2.512 177.816 175.328 -0.039 0.000 1.073 652 H CA 1.463 57.407 56.048 -0.174 0.000 1.338 652 H CB -0.303 29.324 29.762 -0.226 0.000 1.389 652 H HN 0.399 nan 8.280 nan 0.000 0.503 653 S N 0.577 116.329 115.700 0.087 0.000 2.359 653 S HA -0.148 4.324 4.470 0.004 0.000 0.224 653 S C 2.430 177.099 174.600 0.115 0.000 1.035 653 S CA 1.321 59.576 58.200 0.091 0.000 1.018 653 S CB -0.342 62.903 63.200 0.075 0.000 0.876 653 S HN 0.472 nan 8.310 nan 0.000 0.448 654 A N 0.842 123.731 122.820 0.114 0.000 1.902 654 A HA -0.088 4.235 4.320 0.004 0.000 0.217 654 A C 2.504 180.191 177.584 0.171 0.000 1.181 654 A CA 2.471 54.596 52.037 0.147 0.000 0.623 654 A CB -1.661 17.416 19.000 0.128 0.000 0.818 654 A HN 0.805 nan 8.150 nan 0.000 0.443 655 T N -2.336 112.304 114.554 0.144 0.000 2.904 655 T HA -0.106 4.246 4.350 0.004 0.000 0.267 655 T C 1.735 176.571 174.700 0.227 0.000 1.059 655 T CA 1.393 63.604 62.100 0.185 0.000 1.137 655 T CB -0.280 68.666 68.868 0.130 0.000 0.879 655 T HN 0.611 nan 8.240 nan 0.000 0.467 656 E N 1.110 121.413 120.200 0.172 0.000 2.051 656 E HA -0.128 4.224 4.350 0.004 0.000 0.192 656 E C 2.336 179.025 176.600 0.148 0.000 0.991 656 E CA 1.279 57.767 56.400 0.147 0.000 0.799 656 E CB -0.198 29.569 29.700 0.112 0.000 0.748 656 E HN 0.525 nan 8.360 nan 0.000 0.449 657 S N 0.141 115.938 115.700 0.162 0.000 2.383 657 S HA -0.135 4.337 4.470 0.004 0.000 0.227 657 S C 1.485 176.203 174.600 0.197 0.000 1.026 657 S CA 0.930 59.224 58.200 0.157 0.000 0.981 657 S CB -0.397 62.898 63.200 0.159 0.000 0.818 657 S HN 0.371 nan 8.310 nan 0.000 0.472 658 F N 2.450 122.472 119.950 0.119 0.000 2.171 658 F HA -0.103 4.426 4.527 0.003 0.000 0.300 658 F C 1.813 177.711 175.800 0.164 0.000 1.090 658 F CA 1.007 59.099 58.000 0.153 0.000 1.293 658 F CB -0.254 38.817 39.000 0.119 0.000 1.013 658 F HN 0.097 nan 8.300 nan 0.000 0.486 659 I N 0.555 121.173 120.570 0.080 0.000 2.226 659 I HA -0.275 3.897 4.170 0.004 0.000 0.245 659 I C 2.245 178.317 176.117 -0.075 0.000 1.100 659 I CA 1.461 62.749 61.300 -0.019 0.000 1.374 659 I CB -1.237 36.817 38.000 0.091 0.000 1.057 659 I HN 0.209 nan 8.210 nan 0.000 0.413 660 K N -0.403 119.994 120.400 -0.004 0.000 2.057 660 K HA -0.240 4.082 4.320 0.004 0.000 0.207 660 K C 2.183 178.770 176.600 -0.020 0.000 1.049 660 K CA 1.491 57.779 56.287 0.000 0.000 0.931 660 K CB -0.373 32.151 32.500 0.041 0.000 0.714 660 K HN 0.326 nan 8.250 nan 0.000 0.440 661 H N 1.088 120.086 119.070 -0.120 0.000 2.321 661 H HA -0.075 4.483 4.556 0.004 0.000 0.300 661 H C 2.042 177.247 175.328 -0.204 0.000 1.087 661 H CA 2.035 58.001 56.048 -0.138 0.000 1.319 661 H CB -0.078 29.599 29.762 -0.141 0.000 1.379 661 H HN 0.081 nan 8.280 nan 0.000 0.501 662 M N 0.152 119.432 119.600 -0.532 0.000 2.080 662 M HA -0.179 4.303 4.480 0.004 0.000 0.260 662 M C 1.911 178.126 176.300 -0.141 0.000 1.068 662 M CA 2.165 57.186 55.300 -0.466 0.000 1.109 662 M CB -0.048 32.261 32.600 -0.486 0.000 1.342 662 M HN 0.445 nan 8.290 nan 0.000 0.405 663 E N 0.002 120.120 120.200 -0.136 0.000 2.110 663 E HA -0.231 4.122 4.350 0.004 0.000 0.193 663 E C 1.684 178.273 176.600 -0.017 0.000 0.988 663 E CA 1.457 57.816 56.400 -0.068 0.000 0.804 663 E CB -0.290 29.364 29.700 -0.078 0.000 0.745 663 E HN 0.582 nan 8.360 nan 0.000 0.458 664 N N 0.901 119.560 118.700 -0.068 0.000 2.142 664 N HA -0.173 4.569 4.740 0.004 0.000 0.186 664 N C 1.650 177.124 175.510 -0.061 0.000 1.023 664 N CA 1.098 54.121 53.050 -0.045 0.000 0.852 664 N CB 0.130 38.599 38.487 -0.030 0.000 0.998 664 N HN 0.065 nan 8.380 nan 0.000 0.424 665 E N -0.604 119.494 120.200 -0.171 0.000 2.110 665 E HA -0.172 4.180 4.350 0.004 0.000 0.193 665 E C 1.699 178.236 176.600 -0.104 0.000 0.988 665 E CA 0.845 57.125 56.400 -0.200 0.000 0.804 665 E CB -0.405 29.055 29.700 -0.399 0.000 0.745 665 E HN 0.551 nan 8.360 nan 0.000 0.458 666 Y N 1.130 121.354 120.300 -0.126 0.000 2.181 666 Y HA -0.157 4.396 4.550 0.004 0.000 0.288 666 Y C 2.553 178.432 175.900 -0.033 0.000 1.146 666 Y CA 1.522 59.588 58.100 -0.057 0.000 1.164 666 Y CB -0.046 38.388 38.460 -0.043 0.000 0.982 666 Y HN -0.027 nan 8.280 nan 0.000 0.515 667 R N -1.323 119.246 120.500 0.116 0.000 2.119 667 R HA -0.083 4.259 4.340 0.004 0.000 0.222 667 R C 2.251 178.567 176.300 0.027 0.000 1.088 667 R CA 1.411 57.549 56.100 0.064 0.000 0.984 667 R CB -0.532 29.795 30.300 0.045 0.000 0.884 667 R HN 0.529 nan 8.270 nan 0.000 0.447 668 C N -1.671 117.633 119.300 0.008 0.000 2.700 668 C HA 0.332 4.794 4.460 0.004 0.000 0.297 668 C C 2.103 177.083 174.990 -0.016 0.000 1.293 668 C CA -0.319 58.700 59.018 0.003 0.000 1.756 668 C CB 0.008 27.759 27.740 0.017 0.000 2.210 668 C HN 0.311 nan 8.230 nan 0.000 0.553 669 R N 0.327 120.797 120.500 -0.050 0.000 2.419 669 R HA 0.331 4.673 4.340 0.004 0.000 0.235 669 R C 1.558 177.796 176.300 -0.102 0.000 0.899 669 R CA 0.940 56.993 56.100 -0.078 0.000 1.048 669 R CB 0.351 30.581 30.300 -0.118 0.000 1.182 669 R HN 0.689 nan 8.270 nan 0.000 0.544 670 G N -0.175 108.562 108.800 -0.105 0.000 2.141 670 G HA2 -0.153 3.810 3.960 0.004 0.000 0.242 670 G HA3 -0.153 3.810 3.960 0.004 0.000 0.242 670 G C 0.120 174.856 174.900 -0.273 0.000 0.982 670 G CA 0.014 45.047 45.100 -0.113 0.000 0.662 670 G HN 0.809 nan 8.290 nan 0.000 0.527 671 G N -2.400 106.104 108.800 -0.493 0.000 2.321 671 G HA2 0.535 4.497 3.960 0.004 0.000 0.298 671 G HA3 0.535 4.497 3.960 0.004 0.000 0.298 671 G C -0.894 173.637 174.900 -0.614 0.000 1.385 671 G CA 0.372 44.938 45.100 -0.890 0.000 0.856 671 G HN 1.813 nan 8.290 nan 0.000 0.584 672 C N 2.391 121.383 119.300 -0.514 0.000 3.220 672 C HA 0.601 5.063 4.460 0.004 0.000 0.352 672 C C -2.482 172.399 174.990 -0.182 0.000 1.031 672 C CA -1.135 57.736 59.018 -0.245 0.000 1.338 672 C CB 0.528 28.175 27.740 -0.155 0.000 1.763 672 C HN 0.694 nan 8.230 nan 0.000 0.548 673 P HA 0.369 nan 4.420 nan 0.000 0.264 673 P C -0.537 176.651 177.300 -0.186 0.000 1.193 673 P CA 0.743 63.452 63.100 -0.652 0.000 0.763 673 P CB 1.027 32.093 31.700 -1.057 0.000 0.810 674 A N 2.548 125.336 122.820 -0.054 0.000 2.488 674 A HA 0.391 4.714 4.320 0.004 0.000 0.298 674 A C -1.029 176.616 177.584 0.100 0.000 1.044 674 A CA -0.581 51.518 52.037 0.102 0.000 0.693 674 A CB 1.304 20.497 19.000 0.322 0.000 1.272 674 A HN 0.452 nan 8.150 nan 0.000 0.402 675 D N 1.949 122.399 120.400 0.083 0.000 2.456 675 D HA 0.128 4.770 4.640 0.004 0.000 0.219 675 D C 0.812 177.250 176.300 0.230 0.000 1.126 675 D CA -0.446 53.635 54.000 0.136 0.000 0.890 675 D CB 0.308 41.143 40.800 0.058 0.000 1.025 675 D HN 0.602 nan 8.370 nan 0.000 0.511 676 W N 3.896 125.239 121.300 0.071 0.000 2.321 676 W HA -0.274 4.389 4.660 0.004 0.000 0.306 676 W C 1.706 178.265 176.519 0.068 0.000 1.217 676 W CA 1.177 58.554 57.345 0.053 0.000 1.257 676 W CB 0.053 29.522 29.460 0.015 0.000 1.145 676 W HN 0.301 nan 8.180 nan 0.000 0.509 677 V N -0.559 119.670 119.914 0.525 0.000 2.392 677 V HA -0.318 3.804 4.120 0.004 0.000 0.249 677 V C 1.540 177.768 176.094 0.224 0.000 1.059 677 V CA 2.105 64.656 62.300 0.417 0.000 1.051 677 V CB -0.929 31.136 31.823 0.402 0.000 0.658 677 V HN 0.312 nan 8.190 nan 0.000 0.455 678 W N -1.459 119.843 121.300 0.003 0.000 2.683 678 W HA 0.239 4.901 4.660 0.004 0.000 0.267 678 W C 2.183 178.610 176.519 -0.153 0.000 1.243 678 W CA -0.073 57.240 57.345 -0.053 0.000 1.380 678 W CB -0.079 29.369 29.460 -0.019 0.000 1.063 678 W HN 0.068 nan 8.180 nan 0.000 0.599 679 I N -0.002 120.558 120.570 -0.017 0.000 2.252 679 I HA -0.104 4.068 4.170 0.004 0.000 0.245 679 I C 0.690 176.623 176.117 -0.305 0.000 1.102 679 I CA 0.862 62.023 61.300 -0.232 0.000 1.385 679 I CB -1.563 36.235 38.000 -0.337 0.000 1.064 679 I HN -0.425 nan 8.210 nan 0.000 0.414 680 V N 3.892 123.530 119.914 -0.459 0.000 2.529 680 V HA 0.034 4.156 4.120 0.004 0.000 0.292 680 V C -1.876 174.045 176.094 -0.288 0.000 1.028 680 V CA -0.922 61.090 62.300 -0.480 0.000 1.074 680 V CB -0.150 31.141 31.823 -0.886 0.000 0.958 680 V HN 0.138 nan 8.190 nan 0.000 0.481 681 P HA 0.099 nan 4.420 nan 0.000 0.268 681 P C -1.800 175.374 177.300 -0.210 0.000 1.208 681 P CA -1.009 61.970 63.100 -0.202 0.000 0.777 681 P CB 0.060 31.647 31.700 -0.188 0.000 0.875 682 P HA -0.013 nan 4.420 nan 0.000 0.242 682 P C -0.061 177.130 177.300 -0.182 0.000 1.197 682 P CA 1.145 64.129 63.100 -0.194 0.000 0.765 682 P CB -0.048 31.531 31.700 -0.202 0.000 0.936 683 M N -5.113 114.349 119.600 -0.229 0.000 2.569 683 M HA 0.493 4.975 4.480 0.004 0.000 0.279 683 M C -0.331 175.863 176.300 -0.177 0.000 1.253 683 M CA -0.653 54.526 55.300 -0.202 0.000 0.867 683 M CB 1.782 34.235 32.600 -0.244 0.000 1.727 683 M HN -0.377 nan 8.290 nan 0.000 0.467 684 S N 0.476 116.124 115.700 -0.086 0.000 3.521 684 S HA -0.195 4.278 4.470 0.004 0.000 0.362 684 S C 1.130 175.711 174.600 -0.032 0.000 1.044 684 S CA 0.934 59.126 58.200 -0.014 0.000 1.091 684 S CB -1.957 61.312 63.200 0.115 0.000 0.908 684 S HN 1.191 nan 8.310 nan 0.000 0.473 685 G N 2.289 111.041 108.800 -0.081 0.000 2.599 685 G HA2 -0.346 3.617 3.960 0.004 0.000 0.219 685 G HA3 -0.346 3.617 3.960 0.004 0.000 0.219 685 G C 1.465 176.249 174.900 -0.193 0.000 1.193 685 G CA 1.569 46.627 45.100 -0.070 0.000 0.778 685 G HN 1.240 nan 8.290 nan 0.000 0.589 686 S N 0.775 116.116 115.700 -0.598 0.000 2.555 686 S HA 0.019 4.491 4.470 0.004 0.000 0.230 686 S C 2.072 176.632 174.600 -0.068 0.000 0.978 686 S CA 1.000 58.698 58.200 -0.836 0.000 0.934 686 S CB -0.417 62.116 63.200 -1.111 0.000 0.766 686 S HN 0.756 nan 8.310 nan 0.000 0.533 687 I N 0.757 121.336 120.570 0.014 0.000 3.810 687 I HA 0.244 4.417 4.170 0.004 0.000 0.322 687 I C 0.309 176.553 176.117 0.212 0.000 1.288 687 I CA -0.314 61.065 61.300 0.131 0.000 1.143 687 I CB -0.661 37.413 38.000 0.123 0.000 1.012 687 I HN 0.198 nan 8.210 nan 0.000 0.423 688 T N -1.717 112.962 114.554 0.210 0.000 2.855 688 T HA 0.450 4.803 4.350 0.004 0.000 0.281 688 T C -1.538 173.336 174.700 0.291 0.000 1.007 688 T CA -1.944 60.292 62.100 0.227 0.000 1.009 688 T CB 1.909 70.868 68.868 0.151 0.000 0.983 688 T HN -0.102 nan 8.240 nan 0.000 0.455 689 P HA -0.126 nan 4.420 nan 0.000 0.218 689 P C 1.803 179.302 177.300 0.332 0.000 1.148 689 P CA 1.160 64.448 63.100 0.315 0.000 0.822 689 P CB -0.335 31.494 31.700 0.215 0.000 0.784 690 V N -3.465 116.592 119.914 0.239 0.000 2.594 690 V HA -0.214 3.909 4.120 0.004 0.000 0.253 690 V C 2.420 178.581 176.094 0.112 0.000 1.069 690 V CA 1.374 63.775 62.300 0.168 0.000 1.082 690 V CB -2.303 29.545 31.823 0.042 0.000 0.680 690 V HN -0.096 nan 8.190 nan 0.000 0.469 691 F N 1.700 121.614 119.950 -0.059 0.000 2.161 691 F HA -0.174 4.355 4.527 0.003 0.000 0.300 691 F C 2.452 178.346 175.800 0.157 0.000 1.089 691 F CA 2.227 60.190 58.000 -0.061 0.000 1.282 691 F CB -0.257 38.603 39.000 -0.234 0.000 1.010 691 F HN 0.267 nan 8.300 nan 0.000 0.485 692 H N -0.974 118.418 119.070 0.538 0.000 2.539 692 H HA 0.105 4.663 4.556 0.003 0.000 0.267 692 H C 0.250 175.814 175.328 0.393 0.000 0.982 692 H CA 0.195 56.515 56.048 0.453 0.000 1.146 692 H CB -0.156 29.852 29.762 0.409 0.000 1.382 692 H HN 0.258 nan 8.280 nan 0.000 0.577 693 Q N 1.952 122.017 119.800 0.442 0.000 2.314 693 Q HA 0.156 4.499 4.340 0.004 0.000 0.259 693 Q C -0.584 175.645 176.000 0.381 0.000 0.951 693 Q CA -0.407 55.611 55.803 0.358 0.000 0.909 693 Q CB 0.837 29.751 28.738 0.293 0.000 1.236 693 Q HN 0.233 nan 8.270 nan 0.000 0.444 694 E N 3.565 123.940 120.200 0.291 0.000 2.373 694 E HA 0.291 4.644 4.350 0.004 0.000 0.267 694 E C -0.488 176.251 176.600 0.231 0.000 1.032 694 E CA 0.180 56.718 56.400 0.229 0.000 0.889 694 E CB 0.901 30.721 29.700 0.200 0.000 0.984 694 E HN 0.600 nan 8.360 nan 0.000 0.425 695 M N 2.166 121.909 119.600 0.237 0.000 2.619 695 M HA 0.438 4.921 4.480 0.004 0.000 0.297 695 M C -1.066 175.353 176.300 0.199 0.000 1.229 695 M CA -0.729 54.725 55.300 0.257 0.000 0.860 695 M CB 1.801 34.598 32.600 0.329 0.000 1.741 695 M HN 0.230 nan 8.290 nan 0.000 0.462 696 L N 1.430 122.778 121.223 0.208 0.000 2.333 696 L HA 0.515 4.858 4.340 0.004 0.000 0.280 696 L C -0.701 176.234 176.870 0.109 0.000 1.004 696 L CA -0.437 54.521 54.840 0.197 0.000 0.820 696 L CB 1.744 43.981 42.059 0.297 0.000 1.247 696 L HN 0.710 nan 8.230 nan 0.000 0.416 697 N N 2.957 121.724 118.700 0.111 0.000 2.417 697 N HA 0.542 5.284 4.740 0.004 0.000 0.274 697 N C -1.702 173.872 175.510 0.107 0.000 0.987 697 N CA -0.420 52.634 53.050 0.006 0.000 0.912 697 N CB 1.242 39.753 38.487 0.041 0.000 1.177 697 N HN 0.481 nan 8.380 nan 0.000 0.490 698 Y N 0.086 120.401 120.300 0.026 0.000 2.638 698 Y HA 0.511 5.063 4.550 0.004 0.000 0.335 698 Y C -1.202 174.694 175.900 -0.006 0.000 1.155 698 Y CA -1.374 56.735 58.100 0.016 0.000 1.046 698 Y CB 0.853 39.333 38.460 0.033 0.000 1.303 698 Y HN 0.194 nan 8.280 nan 0.000 0.460 699 R N 2.047 122.659 120.500 0.186 0.000 2.295 699 R HA 0.686 5.029 4.340 0.004 0.000 0.324 699 R C -1.349 175.013 176.300 0.104 0.000 0.968 699 R CA -0.574 55.571 56.100 0.075 0.000 0.837 699 R CB 1.280 31.597 30.300 0.028 0.000 1.133 699 R HN 0.639 nan 8.270 nan 0.000 0.450 700 L N 1.750 123.007 121.223 0.057 0.000 2.333 700 L HA 0.590 4.932 4.340 0.004 0.000 0.269 700 L C 0.325 177.193 176.870 -0.003 0.000 1.010 700 L CA -0.929 53.941 54.840 0.050 0.000 0.818 700 L CB 2.263 44.356 42.059 0.057 0.000 1.306 700 L HN 0.660 nan 8.230 nan 0.000 0.430 701 T N -1.200 113.358 114.554 0.007 0.000 2.918 701 T HA 0.605 4.958 4.350 0.004 0.000 0.286 701 T C -2.649 172.070 174.700 0.032 0.000 1.026 701 T CA -2.221 59.873 62.100 -0.011 0.000 1.031 701 T CB 1.651 70.518 68.868 -0.001 0.000 1.046 701 T HN 0.198 nan 8.240 nan 0.000 0.479 702 P HA 0.314 nan 4.420 nan 0.000 0.269 702 P C -0.517 176.675 177.300 -0.181 0.000 1.217 702 P CA -0.106 62.931 63.100 -0.105 0.000 0.783 702 P CB 0.447 32.070 31.700 -0.127 0.000 0.898 703 S N 0.059 115.599 115.700 -0.267 0.000 2.588 703 S HA 0.632 5.104 4.470 0.004 0.000 0.269 703 S C -1.438 172.914 174.600 -0.413 0.000 1.157 703 S CA -0.862 57.158 58.200 -0.299 0.000 0.824 703 S CB 0.700 63.810 63.200 -0.150 0.000 1.126 703 S HN 0.139 nan 8.310 nan 0.000 0.464 704 F N 1.286 121.156 119.950 -0.132 0.000 2.420 704 F HA 0.626 5.156 4.527 0.004 0.000 0.342 704 F C 0.742 176.425 175.800 -0.196 0.000 1.113 704 F CA -0.306 57.612 58.000 -0.137 0.000 1.059 704 F CB 1.474 40.365 39.000 -0.180 0.000 1.128 704 F HN 0.504 nan 8.300 nan 0.000 0.475 705 E N 2.313 122.530 120.200 0.029 0.000 2.359 705 E HA 0.292 4.645 4.350 0.004 0.000 0.266 705 E C -1.272 175.285 176.600 -0.072 0.000 0.920 705 E CA -0.895 55.441 56.400 -0.106 0.000 0.788 705 E CB 2.081 31.759 29.700 -0.036 0.000 1.279 705 E HN 0.497 nan 8.360 nan 0.000 0.438 706 Y N 0.804 121.113 120.300 0.015 0.000 2.300 706 Y HA 0.177 4.730 4.550 0.004 0.000 0.328 706 Y C 0.997 176.884 175.900 -0.021 0.000 1.270 706 Y CA -0.276 57.821 58.100 -0.006 0.000 1.352 706 Y CB 1.071 39.518 38.460 -0.022 0.000 1.286 706 Y HN 0.281 nan 8.280 nan 0.000 0.536 707 Q N 1.888 121.768 119.800 0.134 0.000 2.416 707 Q HA 0.521 4.864 4.340 0.004 0.000 0.281 707 Q C -3.076 172.879 176.000 -0.074 0.000 1.067 707 Q CA -2.374 53.438 55.803 0.015 0.000 0.809 707 Q CB 2.069 30.802 28.738 -0.008 0.000 1.418 707 Q HN 0.329 nan 8.270 nan 0.000 0.411 708 P HA 0.052 nan 4.420 nan 0.000 0.269 708 P C -0.726 176.341 177.300 -0.388 0.000 1.215 708 P CA -0.053 62.917 63.100 -0.217 0.000 0.780 708 P CB 0.504 32.097 31.700 -0.179 0.000 0.898 709 D N 3.161 123.211 120.400 -0.584 0.000 2.455 709 D HA -0.014 4.628 4.640 0.004 0.000 0.241 709 D C -0.916 174.716 176.300 -1.112 0.000 1.138 709 D CA -0.884 52.457 54.000 -1.099 0.000 0.877 709 D CB 0.580 40.288 40.800 -1.820 0.000 1.187 709 D HN 0.301 nan 8.370 nan 0.000 0.451 710 P HA -0.159 nan 4.420 nan 0.000 0.218 710 P C 1.382 178.111 177.300 -0.952 0.000 1.148 710 P CA 1.276 63.725 63.100 -1.084 0.000 0.822 710 P CB -0.143 30.568 31.700 -1.649 0.000 0.784 711 W N 0.465 121.313 121.300 -0.753 0.000 2.525 711 W HA 0.081 4.743 4.660 0.004 0.000 0.259 711 W C 1.313 177.847 176.519 0.025 0.000 1.253 711 W CA 0.390 57.613 57.345 -0.204 0.000 1.262 711 W CB -2.049 27.477 29.460 0.110 0.000 1.122 711 W HN -0.155 nan 8.180 nan 0.000 0.607 712 N N 0.286 118.876 118.700 -0.183 0.000 2.422 712 N HA -0.031 4.711 4.740 0.004 0.000 0.181 712 N C 1.464 176.958 175.510 -0.025 0.000 1.080 712 N CA 1.916 54.944 53.050 -0.037 0.000 0.893 712 N CB -0.106 38.291 38.487 -0.151 0.000 0.973 712 N HN 0.502 nan 8.380 nan 0.000 0.456 713 T N -3.988 110.518 114.554 -0.080 0.000 2.954 713 T HA 0.053 4.406 4.350 0.004 0.000 0.252 713 T C 0.574 175.275 174.700 0.001 0.000 0.983 713 T CA -0.233 61.840 62.100 -0.045 0.000 0.941 713 T CB -0.165 68.645 68.868 -0.097 0.000 1.141 713 T HN 0.045 nan 8.240 nan 0.000 0.500 714 H N 1.969 120.978 119.070 -0.101 0.000 3.034 714 H HA 0.376 4.935 4.556 0.004 0.000 0.324 714 H C -0.493 174.788 175.328 -0.078 0.000 1.015 714 H CA -0.003 55.971 56.048 -0.123 0.000 1.429 714 H CB 0.386 30.046 29.762 -0.170 0.000 1.429 714 H HN 0.086 nan 8.280 nan 0.000 0.585 715 V N 7.403 126.911 119.914 -0.677 0.000 2.353 715 V HA 0.020 4.142 4.120 0.004 0.000 0.264 715 V C -0.213 175.459 176.094 -0.705 0.000 1.049 715 V CA -0.550 61.488 62.300 -0.436 0.000 0.896 715 V CB -0.518 31.152 31.823 -0.255 0.000 1.025 715 V HN 0.727 nan 8.190 nan 0.000 0.475 716 W N 4.782 125.902 121.300 -0.301 0.000 2.210 716 W HA 0.274 4.936 4.660 0.004 0.000 0.330 716 W C 1.319 177.795 176.519 -0.070 0.000 1.334 716 W CA -0.297 56.983 57.345 -0.108 0.000 1.227 716 W CB 0.603 30.100 29.460 0.063 0.000 1.178 716 W HN 0.496 nan 8.180 nan 0.000 0.560 717 K N 2.739 123.257 120.400 0.197 0.000 2.348 717 K HA 0.281 4.603 4.320 0.004 0.000 0.194 717 K C 1.091 177.784 176.600 0.155 0.000 1.052 717 K CA 0.471 56.829 56.287 0.117 0.000 1.004 717 K CB 0.286 32.820 32.500 0.057 0.000 0.873 717 K HN 0.742 nan 8.250 nan 0.000 0.523 718 G N 0.000 108.953 108.800 0.254 0.000 5.446 718 G HA2 0.000 3.962 3.960 0.004 0.000 0.244 718 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 718 G CA 0.000 45.208 45.100 0.180 0.000 0.502 718 G HN 0.000 nan 8.290 nan 0.000 0.925