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 1mmw_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 DPWNTHVWK 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 0.000 176.182 176.300 -0.197 0.000 0.893 299 R CA 0.000 56.041 56.100 -0.099 0.000 0.921 299 R CB 0.000 30.318 30.300 0.030 0.000 0.687 300 F N 4.026 124.032 119.950 0.094 0.000 2.443 300 F HA 0.551 5.080 4.527 0.004 0.000 0.335 300 F C -0.007 175.841 175.800 0.081 0.000 1.104 300 F CA -0.685 57.381 58.000 0.111 0.000 1.013 300 F CB 1.639 40.675 39.000 0.060 0.000 1.136 300 F HN 0.129 nan 8.300 nan 0.000 0.470 301 L N 4.360 125.715 121.223 0.219 0.000 2.356 301 L HA 0.478 4.821 4.340 0.004 0.000 0.277 301 L C -0.413 176.532 176.870 0.124 0.000 0.996 301 L CA -1.006 53.876 54.840 0.070 0.000 0.822 301 L CB 1.614 43.568 42.059 -0.175 0.000 1.256 301 L HN 0.446 nan 8.230 nan 0.000 0.413 302 K N 2.727 123.182 120.400 0.091 0.000 2.143 302 K HA 0.609 4.932 4.320 0.004 0.000 0.272 302 K C -0.847 175.787 176.600 0.057 0.000 1.001 302 K CA -0.605 55.725 56.287 0.072 0.000 0.915 302 K CB 2.666 35.183 32.500 0.029 0.000 1.047 302 K HN 0.217 nan 8.250 nan 0.000 0.458 303 V N 2.802 122.733 119.914 0.028 0.000 2.577 303 V HA 0.306 4.428 4.120 0.004 0.000 0.303 303 V C -0.334 175.716 176.094 -0.072 0.000 1.042 303 V CA -0.853 61.454 62.300 0.011 0.000 0.872 303 V CB 2.048 33.889 31.823 0.030 0.000 0.998 303 V HN 0.655 nan 8.190 nan 0.000 0.423 304 K N 4.196 124.559 120.400 -0.062 0.000 2.259 304 K HA 0.461 4.783 4.320 0.004 0.000 0.249 304 K C -0.728 175.801 176.600 -0.117 0.000 0.942 304 K CA -0.723 55.453 56.287 -0.186 0.000 0.816 304 K CB 1.622 33.877 32.500 -0.409 0.000 1.155 304 K HN 0.669 nan 8.250 nan 0.000 0.428 305 N N 4.061 122.683 118.700 -0.130 0.000 2.469 305 N HA 0.101 4.843 4.740 0.004 0.000 0.253 305 N C -0.428 175.081 175.510 -0.002 0.000 0.970 305 N CA -0.379 52.697 53.050 0.043 0.000 0.940 305 N CB 0.445 38.961 38.487 0.048 0.000 1.128 305 N HN 0.650 nan 8.380 nan 0.000 0.503 306 W N 2.114 123.487 121.300 0.121 0.000 3.096 306 W HA 0.098 4.760 4.660 0.003 0.000 0.241 306 W C 1.846 178.412 176.519 0.078 0.000 1.316 306 W CA -0.134 57.275 57.345 0.107 0.000 1.520 306 W CB 0.234 29.778 29.460 0.140 0.000 1.128 306 W HN 0.656 nan 8.180 nan 0.000 0.707 307 E N -0.525 119.799 120.200 0.207 0.000 2.372 307 E HA -0.070 4.283 4.350 0.004 0.000 0.201 307 E C 1.842 178.455 176.600 0.021 0.000 0.938 307 E CA 1.466 57.895 56.400 0.049 0.000 0.944 307 E CB 0.286 29.950 29.700 -0.061 0.000 0.937 307 E HN 0.184 nan 8.360 nan 0.000 0.495 308 T N -3.066 111.501 114.554 0.021 0.000 3.003 308 T HA 0.152 4.505 4.350 0.004 0.000 0.261 308 T C 0.460 175.134 174.700 -0.044 0.000 1.003 308 T CA 0.311 62.406 62.100 -0.009 0.000 0.917 308 T CB 0.413 69.278 68.868 -0.005 0.000 1.084 308 T HN 0.039 nan 8.240 nan 0.000 0.522 309 D N 0.232 120.585 120.400 -0.078 0.000 2.946 309 D HA -0.131 4.511 4.640 0.004 0.000 0.202 309 D C -0.025 176.187 176.300 -0.146 0.000 1.068 309 D CA 0.630 54.542 54.000 -0.147 0.000 1.011 309 D CB -1.717 39.016 40.800 -0.111 0.000 1.105 309 D HN 0.438 nan 8.370 nan 0.000 0.425 310 V N 1.682 121.532 119.914 -0.107 0.000 2.493 310 V HA 0.063 4.186 4.120 0.004 0.000 0.292 310 V C 0.874 176.884 176.094 -0.140 0.000 1.016 310 V CA 0.258 62.495 62.300 -0.105 0.000 1.097 310 V CB 1.367 33.141 31.823 -0.082 0.000 0.947 310 V HN -0.054 nan 8.190 nan 0.000 0.479 311 V N 7.248 127.080 119.914 -0.136 0.000 2.459 311 V HA 0.521 4.643 4.120 0.004 0.000 0.295 311 V C 0.012 176.025 176.094 -0.136 0.000 1.029 311 V CA -0.518 61.696 62.300 -0.143 0.000 0.874 311 V CB 1.671 33.417 31.823 -0.127 0.000 0.985 311 V HN 0.623 nan 8.190 nan 0.000 0.438 312 L N 3.067 124.185 121.223 -0.176 0.000 2.319 312 L HA 0.706 5.049 4.340 0.004 0.000 0.267 312 L C -0.078 176.798 176.870 0.008 0.000 1.011 312 L CA -0.495 54.229 54.840 -0.193 0.000 0.818 312 L CB 2.457 44.113 42.059 -0.671 0.000 1.316 312 L HN 0.523 nan 8.230 nan 0.000 0.432 313 T N 0.013 114.679 114.554 0.187 0.000 2.792 313 T HA 0.230 4.582 4.350 0.004 0.000 0.280 313 T C -0.928 174.022 174.700 0.417 0.000 0.990 313 T CA -0.460 61.811 62.100 0.284 0.000 0.960 313 T CB 1.453 70.463 68.868 0.236 0.000 0.939 313 T HN 0.443 nan 8.240 nan 0.000 0.439 314 D N 1.985 122.604 120.400 0.365 0.000 2.233 314 D HA 0.317 4.960 4.640 0.004 0.000 0.240 314 D C 0.673 177.109 176.300 0.227 0.000 1.074 314 D CA -0.387 53.758 54.000 0.241 0.000 0.838 314 D CB 1.732 42.672 40.800 0.232 0.000 1.124 314 D HN 0.633 nan 8.370 nan 0.000 0.475 315 T N 0.865 115.465 114.554 0.075 0.000 2.966 315 T HA 0.042 4.394 4.350 0.004 0.000 0.254 315 T C 2.045 176.593 174.700 -0.253 0.000 0.961 315 T CA -0.295 61.726 62.100 -0.131 0.000 0.915 315 T CB -0.037 68.715 68.868 -0.193 0.000 1.186 315 T HN 0.340 nan 8.240 nan 0.000 0.505 316 L N 2.518 123.658 121.223 -0.138 0.000 2.081 316 L HA -0.198 4.144 4.340 0.004 0.000 0.212 316 L C 3.000 179.669 176.870 -0.334 0.000 1.080 316 L CA 2.232 56.976 54.840 -0.160 0.000 0.754 316 L CB -0.513 41.522 42.059 -0.039 0.000 0.893 316 L HN 0.579 nan 8.230 nan 0.000 0.433 317 H N -0.543 118.163 119.070 -0.606 0.000 2.518 317 H HA -0.188 4.371 4.556 0.004 0.000 0.292 317 H C 1.972 176.954 175.328 -0.578 0.000 1.068 317 H CA 1.082 56.438 56.048 -1.153 0.000 1.275 317 H CB -0.751 28.364 29.762 -1.078 0.000 1.375 317 H HN 0.428 nan 8.280 nan 0.000 0.563 318 L N 0.439 121.084 121.223 -0.962 0.000 2.265 318 L HA -0.094 4.248 4.340 0.004 0.000 0.215 318 L C 1.986 178.636 176.870 -0.367 0.000 1.117 318 L CA 1.217 55.658 54.840 -0.665 0.000 0.782 318 L CB -0.199 41.511 42.059 -0.583 0.000 0.914 318 L HN 0.181 nan 8.230 nan 0.000 0.441 319 K N -0.590 119.622 120.400 -0.314 0.000 2.417 319 K HA 0.074 4.396 4.320 0.004 0.000 0.196 319 K C 0.742 177.265 176.600 -0.129 0.000 1.023 319 K CA -0.176 56.003 56.287 -0.179 0.000 1.122 319 K CB 0.428 32.849 32.500 -0.132 0.000 0.850 319 K HN 0.020 nan 8.250 nan 0.000 0.521 320 S N 0.357 115.948 115.700 -0.182 0.000 2.531 320 S HA 0.033 4.506 4.470 0.004 0.000 0.279 320 S C 0.937 175.508 174.600 -0.047 0.000 1.305 320 S CA -0.057 58.094 58.200 -0.082 0.000 1.058 320 S CB 1.119 64.241 63.200 -0.130 0.000 0.899 320 S HN 0.246 nan 8.310 nan 0.000 0.493 321 T N 5.010 119.560 114.554 -0.006 0.000 3.138 321 T HA 0.230 4.583 4.350 0.004 0.000 0.245 321 T C 0.816 175.520 174.700 0.007 0.000 0.982 321 T CA -0.225 61.871 62.100 -0.007 0.000 1.134 321 T CB -0.311 68.555 68.868 -0.004 0.000 1.032 321 T HN 0.520 nan 8.240 nan 0.000 0.442 322 L N 2.622 123.856 121.223 0.017 0.000 2.472 322 L HA 0.313 4.655 4.340 0.004 0.000 0.273 322 L C 0.455 177.342 176.870 0.028 0.000 1.254 322 L CA 0.700 55.551 54.840 0.019 0.000 0.823 322 L CB 0.488 42.556 42.059 0.016 0.000 1.096 322 L HN 0.485 nan 8.230 nan 0.000 0.521 323 E N -0.261 119.955 120.200 0.026 0.000 2.322 323 E HA 0.171 4.523 4.350 0.004 0.000 0.257 323 E C 0.523 177.147 176.600 0.040 0.000 1.155 323 E CA 0.322 56.741 56.400 0.031 0.000 0.936 323 E CB 0.821 30.536 29.700 0.026 0.000 1.130 323 E HN 0.724 nan 8.360 nan 0.000 0.465 324 T N -3.318 111.263 114.554 0.044 0.000 2.955 324 T HA 0.311 4.664 4.350 0.004 0.000 0.251 324 T C 1.280 176.007 174.700 0.044 0.000 1.002 324 T CA 0.351 62.480 62.100 0.049 0.000 0.970 324 T CB 0.601 69.506 68.868 0.063 0.000 1.091 324 T HN 0.738 nan 8.240 nan 0.000 0.495 325 G N 0.633 109.458 108.800 0.041 0.000 2.232 325 G HA2 -0.218 3.745 3.960 0.004 0.000 0.226 325 G HA3 -0.218 3.745 3.960 0.004 0.000 0.226 325 G C 0.222 175.146 174.900 0.041 0.000 0.996 325 G CA -0.227 44.897 45.100 0.041 0.000 0.626 325 G HN 0.750 nan 8.290 nan 0.000 0.509 326 C N 1.979 121.304 119.300 0.040 0.000 2.398 326 C HA 0.852 5.314 4.460 0.004 0.000 0.364 326 C C 1.030 176.039 174.990 0.031 0.000 1.219 326 C CA 0.439 59.480 59.018 0.037 0.000 2.312 326 C CB 0.835 28.596 27.740 0.035 0.000 2.428 326 C HN 0.899 nan 8.230 nan 0.000 0.564 327 T N -1.525 113.048 114.554 0.031 0.000 2.910 327 T HA 0.376 4.728 4.350 0.004 0.000 0.287 327 T C 0.407 175.095 174.700 -0.018 0.000 1.050 327 T CA -0.603 61.510 62.100 0.021 0.000 1.011 327 T CB 1.019 69.923 68.868 0.060 0.000 1.195 327 T HN 0.677 nan 8.240 nan 0.000 0.540 328 E N -0.375 119.769 120.200 -0.094 0.000 2.515 328 E HA -0.085 4.268 4.350 0.004 0.000 0.201 328 E C 0.767 177.173 176.600 -0.323 0.000 1.071 328 E CA 0.551 56.824 56.400 -0.212 0.000 0.880 328 E CB -0.106 29.418 29.700 -0.293 0.000 0.828 328 E HN 0.538 nan 8.360 nan 0.000 0.540 329 H N -0.990 118.086 119.070 0.011 0.000 3.255 329 H HA 0.349 4.907 4.556 0.004 0.000 0.256 329 H C 0.168 175.501 175.328 0.009 0.000 1.049 329 H CA 0.103 56.156 56.048 0.009 0.000 1.202 329 H CB 1.449 31.217 29.762 0.009 0.000 1.497 329 H HN 0.064 nan 8.280 nan 0.000 0.503 330 I N 0.655 121.290 120.570 0.109 0.000 2.680 330 I HA 0.204 4.377 4.170 0.004 0.000 0.291 330 I C -1.167 174.977 176.117 0.045 0.000 1.244 330 I CA -0.746 60.596 61.300 0.070 0.000 1.042 330 I CB 2.102 40.142 38.000 0.068 0.000 1.277 330 I HN 0.030 nan 8.210 nan 0.000 0.423 331 C N 7.985 127.305 119.300 0.033 0.000 2.285 331 C HA 0.517 4.980 4.460 0.004 0.000 0.335 331 C C 0.808 175.819 174.990 0.035 0.000 1.267 331 C CA -0.519 58.516 59.018 0.028 0.000 1.762 331 C CB 0.240 27.988 27.740 0.013 0.000 2.365 331 C HN 0.825 nan 8.230 nan 0.000 0.527 332 M N 5.119 124.744 119.600 0.042 0.000 2.655 332 M HA 0.189 4.671 4.480 0.004 0.000 0.311 332 M C 1.774 178.112 176.300 0.064 0.000 1.229 332 M CA 0.052 55.383 55.300 0.051 0.000 0.972 332 M CB -0.052 32.578 32.600 0.051 0.000 1.366 332 M HN 1.007 nan 8.290 nan 0.000 0.500 333 G N 1.267 110.105 108.800 0.062 0.000 2.450 333 G HA2 -0.213 3.749 3.960 0.004 0.000 0.220 333 G HA3 -0.213 3.749 3.960 0.004 0.000 0.220 333 G C 1.443 176.417 174.900 0.124 0.000 1.130 333 G CA 1.421 46.572 45.100 0.085 0.000 0.760 333 G HN 0.588 nan 8.290 nan 0.000 0.557 334 S N -0.283 115.483 115.700 0.111 0.000 2.605 334 S HA 0.351 4.824 4.470 0.004 0.000 0.217 334 S C 0.639 175.323 174.600 0.139 0.000 0.958 334 S CA -0.596 57.687 58.200 0.139 0.000 0.919 334 S CB 0.035 63.297 63.200 0.102 0.000 0.780 334 S HN 0.027 nan 8.310 nan 0.000 0.507 335 I N 2.521 123.163 120.570 0.121 0.000 2.416 335 I HA 0.222 4.395 4.170 0.004 0.000 0.288 335 I C 1.434 177.638 176.117 0.144 0.000 1.051 335 I CA -0.205 61.160 61.300 0.109 0.000 1.375 335 I CB 0.717 38.765 38.000 0.080 0.000 1.407 335 I HN 0.300 nan 8.210 nan 0.000 0.516 336 M N 7.711 127.401 119.600 0.150 0.000 2.080 336 M HA -0.099 4.384 4.480 0.004 0.000 0.260 336 M C 0.542 176.912 176.300 0.118 0.000 1.068 336 M CA 2.042 57.453 55.300 0.186 0.000 1.109 336 M CB 0.035 32.715 32.600 0.133 0.000 1.342 336 M HN 0.538 nan 8.290 nan 0.000 0.405 337 L N -1.568 119.696 121.223 0.069 0.000 2.492 337 L HA 0.555 4.898 4.340 0.004 0.000 0.259 337 L C -2.508 174.402 176.870 0.068 0.000 1.229 337 L CA -1.515 53.371 54.840 0.076 0.000 0.903 337 L CB -0.221 41.825 42.059 -0.021 0.000 1.114 337 L HN -0.025 nan 8.230 nan 0.000 0.494 349 R N 3.024 123.522 120.500 -0.004 0.000 2.577 349 R HA 0.682 5.025 4.340 0.004 0.000 0.269 349 R C -0.043 176.268 176.300 0.018 0.000 1.084 349 R CA -0.191 55.913 56.100 0.007 0.000 1.163 349 R CB 1.415 31.718 30.300 0.006 0.000 1.100 349 R HN 0.753 nan 8.270 nan 0.000 0.547 350 T N 1.175 115.745 114.554 0.026 0.000 2.925 350 T HA 0.178 4.530 4.350 0.004 0.000 0.285 350 T C 1.024 175.754 174.700 0.049 0.000 1.021 350 T CA -0.779 61.341 62.100 0.032 0.000 1.042 350 T CB 1.627 70.511 68.868 0.027 0.000 1.037 350 T HN 0.413 nan 8.240 nan 0.000 0.481 351 K N 0.879 121.310 120.400 0.051 0.000 2.127 351 K HA -0.228 4.094 4.320 0.004 0.000 0.208 351 K C 1.699 178.348 176.600 0.081 0.000 1.047 351 K CA 1.866 58.195 56.287 0.069 0.000 0.927 351 K CB -0.091 32.437 32.500 0.046 0.000 0.716 351 K HN 0.602 nan 8.250 nan 0.000 0.450 352 D N 1.297 121.732 120.400 0.059 0.000 2.088 352 D HA -0.198 4.445 4.640 0.004 0.000 0.191 352 D C 1.895 178.242 176.300 0.078 0.000 0.992 352 D CA 1.628 55.664 54.000 0.061 0.000 0.831 352 D CB -0.045 40.779 40.800 0.040 0.000 0.973 352 D HN 0.197 nan 8.370 nan 0.000 0.447 353 Q N -0.130 119.707 119.800 0.062 0.000 2.482 353 Q HA -0.040 4.302 4.340 0.004 0.000 0.209 353 Q C 1.803 177.844 176.000 0.069 0.000 0.961 353 Q CA 0.280 56.117 55.803 0.057 0.000 0.945 353 Q CB 0.040 28.801 28.738 0.038 0.000 1.012 353 Q HN 0.397 nan 8.270 nan 0.000 0.515 354 L N -0.231 121.051 121.223 0.099 0.000 2.130 354 L HA 0.125 4.468 4.340 0.004 0.000 0.200 354 L C 2.054 179.006 176.870 0.136 0.000 1.075 354 L CA 1.130 56.043 54.840 0.122 0.000 0.768 354 L CB -0.824 41.323 42.059 0.148 0.000 0.933 354 L HN 0.108 nan 8.230 nan 0.000 0.451 355 F N 2.259 122.227 119.950 0.031 0.000 2.120 355 F HA -0.107 4.423 4.527 0.004 0.000 0.300 355 F C -0.639 175.166 175.800 0.007 0.000 1.095 355 F CA 1.857 59.852 58.000 -0.008 0.000 1.249 355 F CB -1.470 37.513 39.000 -0.027 0.000 0.995 355 F HN 0.193 nan 8.300 nan 0.000 0.480 356 P HA -0.183 nan 4.420 nan 0.000 0.217 356 P C 2.084 179.318 177.300 -0.110 0.000 1.150 356 P CA 1.670 64.717 63.100 -0.088 0.000 0.832 356 P CB -0.216 31.503 31.700 0.031 0.000 0.787 357 L N -0.623 120.575 121.223 -0.043 0.000 2.093 357 L HA -0.093 4.249 4.340 0.004 0.000 0.208 357 L C 2.810 179.693 176.870 0.022 0.000 1.085 357 L CA 1.454 56.298 54.840 0.007 0.000 0.755 357 L CB -1.081 40.999 42.059 0.035 0.000 0.904 357 L HN -0.051 nan 8.230 nan 0.000 0.435 358 A N 0.027 122.809 122.820 -0.063 0.000 1.898 358 A HA -0.220 4.103 4.320 0.004 0.000 0.216 358 A C 2.393 179.876 177.584 -0.168 0.000 1.181 358 A CA 1.701 53.694 52.037 -0.073 0.000 0.620 358 A CB -0.355 18.424 19.000 -0.368 0.000 0.819 358 A HN 0.294 nan 8.150 nan 0.000 0.442 359 K N -0.118 120.005 120.400 -0.462 0.000 2.002 359 K HA -0.194 4.129 4.320 0.004 0.000 0.209 359 K C 1.948 178.495 176.600 -0.089 0.000 1.048 359 K CA 1.664 57.719 56.287 -0.388 0.000 0.930 359 K CB -0.242 31.937 32.500 -0.535 0.000 0.714 359 K HN 0.588 nan 8.250 nan 0.000 0.438 360 E N -0.224 119.953 120.200 -0.039 0.000 2.065 360 E HA -0.251 4.101 4.350 0.004 0.000 0.201 360 E C 1.891 178.555 176.600 0.106 0.000 1.016 360 E CA 1.853 58.280 56.400 0.045 0.000 0.818 360 E CB -0.305 29.426 29.700 0.051 0.000 0.749 360 E HN 0.330 nan 8.360 nan 0.000 0.453 361 F N 1.405 121.367 119.950 0.020 0.000 2.069 361 F HA -0.197 4.332 4.527 0.004 0.000 0.298 361 F C 1.993 177.861 175.800 0.114 0.000 1.113 361 F CA 1.419 59.465 58.000 0.075 0.000 1.214 361 F CB -0.346 38.707 39.000 0.089 0.000 0.978 361 F HN -0.074 nan 8.300 nan 0.000 0.474 362 L N -0.068 121.084 121.223 -0.118 0.000 2.083 362 L HA -0.217 4.125 4.340 0.004 0.000 0.209 362 L C 2.157 179.032 176.870 0.009 0.000 1.083 362 L CA 1.360 56.150 54.840 -0.083 0.000 0.752 362 L CB -0.889 41.246 42.059 0.128 0.000 0.899 362 L HN 0.104 nan 8.230 nan 0.000 0.433 363 D N -0.134 120.306 120.400 0.067 0.000 2.097 363 D HA -0.193 4.449 4.640 0.004 0.000 0.195 363 D C 2.323 178.652 176.300 0.048 0.000 0.989 363 D CA 1.172 55.275 54.000 0.173 0.000 0.827 363 D CB -0.131 40.843 40.800 0.290 0.000 0.966 363 D HN 0.376 nan 8.370 nan 0.000 0.456 364 Q N -0.865 118.901 119.800 -0.057 0.000 2.084 364 Q HA -0.180 4.162 4.340 0.004 0.000 0.202 364 Q C 2.031 177.840 176.000 -0.318 0.000 0.978 364 Q CA 1.026 56.761 55.803 -0.113 0.000 0.844 364 Q CB -0.225 28.498 28.738 -0.025 0.000 0.898 364 Q HN 0.376 nan 8.270 nan 0.000 0.426 365 Y N 0.084 119.960 120.300 -0.707 0.000 2.089 365 Y HA -0.304 4.249 4.550 0.004 0.000 0.282 365 Y C 1.730 177.149 175.900 -0.802 0.000 1.139 365 Y CA 1.601 59.003 58.100 -1.164 0.000 1.123 365 Y CB -0.614 37.102 38.460 -1.241 0.000 0.980 365 Y HN 0.081 nan 8.280 nan 0.000 0.493 366 Y N -0.549 119.285 120.300 -0.776 0.000 2.274 366 Y HA -0.212 4.340 4.550 0.004 0.000 0.290 366 Y C 3.100 178.714 175.900 -0.477 0.000 1.145 366 Y CA 1.811 59.453 58.100 -0.762 0.000 1.203 366 Y CB -0.692 37.207 38.460 -0.935 0.000 0.984 366 Y HN 0.246 nan 8.280 nan 0.000 0.533 367 S N -0.572 115.023 115.700 -0.174 0.000 2.368 367 S HA -0.205 4.268 4.470 0.004 0.000 0.224 367 S C 2.379 176.865 174.600 -0.189 0.000 1.029 367 S CA 1.479 59.623 58.200 -0.095 0.000 0.988 367 S CB -0.668 62.459 63.200 -0.122 0.000 0.838 367 S HN 0.598 nan 8.310 nan 0.000 0.462 368 S N 2.117 117.643 115.700 -0.290 0.000 2.399 368 S HA -0.083 4.390 4.470 0.004 0.000 0.231 368 S C 1.723 176.177 174.600 -0.244 0.000 1.022 368 S CA 1.202 59.273 58.200 -0.215 0.000 0.983 368 S CB -1.018 62.069 63.200 -0.189 0.000 0.803 368 S HN 0.813 nan 8.310 nan 0.000 0.480 369 I N -2.310 118.002 120.570 -0.430 0.000 3.810 369 I HA 0.395 4.567 4.170 0.004 0.000 0.322 369 I C 0.035 176.030 176.117 -0.204 0.000 1.288 369 I CA -0.475 60.616 61.300 -0.348 0.000 1.143 369 I CB -0.612 37.058 38.000 -0.551 0.000 1.012 369 I HN 0.017 nan 8.210 nan 0.000 0.423 370 K N 2.051 122.362 120.400 -0.149 0.000 3.150 370 K HA -0.137 4.185 4.320 0.004 0.000 0.267 370 K C -0.074 176.510 176.600 -0.027 0.000 1.028 370 K CA 0.273 56.522 56.287 -0.064 0.000 0.753 370 K CB -0.854 31.617 32.500 -0.048 0.000 1.288 370 K HN 0.486 nan 8.250 nan 0.000 0.473 371 R N -0.015 120.480 120.500 -0.009 0.000 2.592 371 R HA 0.129 4.471 4.340 0.004 0.000 0.439 371 R C -0.250 176.110 176.300 0.100 0.000 0.995 371 R CA -0.376 55.763 56.100 0.065 0.000 1.141 371 R CB 0.027 30.399 30.300 0.120 0.000 1.495 371 R HN 0.196 nan 8.270 nan 0.000 0.579 372 F N 1.278 121.195 119.950 -0.054 0.000 2.578 372 F HA 0.273 4.803 4.527 0.004 0.000 0.376 372 F C 1.486 177.357 175.800 0.119 0.000 1.085 372 F CA 1.962 59.948 58.000 -0.024 0.000 1.260 372 F CB 0.741 39.712 39.000 -0.049 0.000 1.095 372 F HN 0.516 nan 8.300 nan 0.000 0.573 373 G N 2.950 111.624 108.800 -0.209 0.000 2.234 373 G HA2 -0.315 3.648 3.960 0.004 0.000 0.260 373 G HA3 -0.315 3.648 3.960 0.004 0.000 0.260 373 G C 0.396 175.217 174.900 -0.132 0.000 0.987 373 G CA 0.350 45.312 45.100 -0.230 0.000 0.625 373 G HN 1.205 nan 8.290 nan 0.000 0.532 374 S N -0.203 115.465 115.700 -0.055 0.000 2.587 374 S HA 0.394 4.866 4.470 0.004 0.000 0.260 374 S C 1.370 175.903 174.600 -0.112 0.000 1.353 374 S CA 0.769 58.938 58.200 -0.051 0.000 0.995 374 S CB 1.498 64.700 63.200 0.003 0.000 0.912 374 S HN 0.529 nan 8.310 nan 0.000 0.568 375 K N 0.493 120.845 120.400 -0.080 0.000 2.148 375 K HA -0.075 4.248 4.320 0.004 0.000 0.204 375 K C 2.195 178.733 176.600 -0.104 0.000 1.050 375 K CA 1.123 57.353 56.287 -0.093 0.000 0.942 375 K CB -0.803 31.664 32.500 -0.055 0.000 0.724 375 K HN 0.757 nan 8.250 nan 0.000 0.446 376 A N 0.670 123.451 122.820 -0.065 0.000 1.898 376 A HA -0.207 4.116 4.320 0.004 0.000 0.216 376 A C 1.981 179.422 177.584 -0.238 0.000 1.181 376 A CA 1.758 53.775 52.037 -0.034 0.000 0.620 376 A CB -0.847 18.218 19.000 0.110 0.000 0.819 376 A HN 0.519 nan 8.150 nan 0.000 0.442 377 H N -0.301 118.381 119.070 -0.647 0.000 2.321 377 H HA -0.061 4.497 4.556 0.004 0.000 0.300 377 H C 1.904 176.830 175.328 -0.671 0.000 1.087 377 H CA 2.156 57.451 56.048 -1.254 0.000 1.319 377 H CB -0.264 28.912 29.762 -0.977 0.000 1.379 377 H HN 0.281 nan 8.280 nan 0.000 0.501 378 M N 0.403 119.706 119.600 -0.495 0.000 2.132 378 M HA -0.116 4.367 4.480 0.004 0.000 0.263 378 M C 1.657 177.812 176.300 -0.242 0.000 1.065 378 M CA 1.260 56.309 55.300 -0.419 0.000 1.122 378 M CB -0.710 31.703 32.600 -0.313 0.000 1.365 378 M HN 0.277 nan 8.290 nan 0.000 0.411 379 D N -0.248 120.049 120.400 -0.172 0.000 2.117 379 D HA -0.148 4.494 4.640 0.004 0.000 0.198 379 D C 2.082 178.347 176.300 -0.059 0.000 0.982 379 D CA 1.049 54.993 54.000 -0.092 0.000 0.828 379 D CB -0.291 40.477 40.800 -0.054 0.000 0.967 379 D HN 0.138 nan 8.370 nan 0.000 0.464 380 R N 0.857 121.321 120.500 -0.061 0.000 2.081 380 R HA -0.029 4.314 4.340 0.004 0.000 0.235 380 R C 2.302 178.612 176.300 0.018 0.000 1.131 380 R CA 0.928 57.043 56.100 0.025 0.000 0.960 380 R CB -0.857 29.517 30.300 0.124 0.000 0.856 380 R HN 0.195 nan 8.270 nan 0.000 0.436 381 L N 0.096 121.296 121.223 -0.038 0.000 2.046 381 L HA -0.146 4.197 4.340 0.004 0.000 0.208 381 L C 2.552 179.480 176.870 0.098 0.000 1.077 381 L CA 1.977 56.837 54.840 0.032 0.000 0.747 381 L CB -0.511 41.520 42.059 -0.047 0.000 0.896 381 L HN 0.422 nan 8.230 nan 0.000 0.432 382 E N 0.210 120.407 120.200 -0.004 0.000 2.077 382 E HA -0.287 4.065 4.350 0.004 0.000 0.193 382 E C 2.059 178.650 176.600 -0.016 0.000 0.989 382 E CA 1.348 57.728 56.400 -0.033 0.000 0.800 382 E CB 0.038 29.701 29.700 -0.061 0.000 0.746 382 E HN 0.419 nan 8.360 nan 0.000 0.452 383 E N -0.105 120.097 120.200 0.003 0.000 2.038 383 E HA -0.195 4.158 4.350 0.004 0.000 0.195 383 E C 2.126 178.746 176.600 0.034 0.000 1.000 383 E CA 1.626 58.038 56.400 0.020 0.000 0.803 383 E CB 0.088 29.811 29.700 0.039 0.000 0.750 383 E HN 0.185 nan 8.360 nan 0.000 0.448 384 V N 1.494 121.431 119.914 0.039 0.000 2.343 384 V HA -0.268 3.855 4.120 0.004 0.000 0.247 384 V C 2.289 178.415 176.094 0.054 0.000 1.051 384 V CA 2.043 64.338 62.300 -0.008 0.000 1.036 384 V CB -0.859 30.850 31.823 -0.189 0.000 0.654 384 V HN 0.365 nan 8.190 nan 0.000 0.451 385 N N 0.549 119.310 118.700 0.101 0.000 2.043 385 N HA -0.207 4.536 4.740 0.004 0.000 0.193 385 N C 1.803 177.244 175.510 -0.114 0.000 1.037 385 N CA 1.784 54.744 53.050 -0.150 0.000 0.851 385 N CB -0.221 37.939 38.487 -0.545 0.000 1.027 385 N HN 0.429 nan 8.380 nan 0.000 0.422 386 K N 0.141 120.494 120.400 -0.077 0.000 2.063 386 K HA -0.189 4.134 4.320 0.004 0.000 0.208 386 K C 2.012 178.608 176.600 -0.006 0.000 1.048 386 K CA 1.380 57.637 56.287 -0.049 0.000 0.928 386 K CB -0.204 32.276 32.500 -0.033 0.000 0.713 386 K HN 0.405 nan 8.250 nan 0.000 0.442 387 E N 0.906 121.124 120.200 0.030 0.000 2.077 387 E HA -0.166 4.186 4.350 0.004 0.000 0.193 387 E C 2.014 178.667 176.600 0.088 0.000 0.989 387 E CA 0.925 57.369 56.400 0.072 0.000 0.800 387 E CB 0.024 29.798 29.700 0.123 0.000 0.746 387 E HN 0.244 nan 8.360 nan 0.000 0.452 388 I N 0.708 121.338 120.570 0.100 0.000 2.179 388 I HA -0.253 3.920 4.170 0.004 0.000 0.242 388 I C 2.599 178.750 176.117 0.056 0.000 1.088 388 I CA 1.333 62.703 61.300 0.118 0.000 1.357 388 I CB -0.275 37.817 38.000 0.154 0.000 1.051 388 I HN 0.201 nan 8.210 nan 0.000 0.409 389 E N 0.348 120.553 120.200 0.007 0.000 2.150 389 E HA -0.233 4.120 4.350 0.004 0.000 0.193 389 E C 2.212 178.812 176.600 -0.001 0.000 0.985 389 E CA 1.407 57.799 56.400 -0.014 0.000 0.814 389 E CB 0.057 29.724 29.700 -0.055 0.000 0.752 389 E HN 0.308 nan 8.360 nan 0.000 0.466 390 S N -1.054 114.651 115.700 0.008 0.000 2.446 390 S HA -0.048 4.424 4.470 0.004 0.000 0.225 390 S C 1.775 176.387 174.600 0.020 0.000 1.016 390 S CA 1.390 59.597 58.200 0.011 0.000 0.943 390 S CB 0.061 63.268 63.200 0.011 0.000 0.786 390 S HN 0.471 nan 8.310 nan 0.000 0.508 391 T N -3.513 111.061 114.554 0.035 0.000 3.058 391 T HA 0.395 4.748 4.350 0.004 0.000 0.278 391 T C 0.661 175.383 174.700 0.038 0.000 0.974 391 T CA 0.725 62.846 62.100 0.034 0.000 0.893 391 T CB 0.092 68.985 68.868 0.041 0.000 1.138 391 T HN 0.210 nan 8.240 nan 0.000 0.529 392 S N -0.501 115.228 115.700 0.048 0.000 2.691 392 S HA -0.166 4.307 4.470 0.004 0.000 0.262 392 S C 0.372 175.017 174.600 0.076 0.000 1.284 392 S CA 1.654 59.885 58.200 0.052 0.000 1.372 392 S CB -1.891 61.327 63.200 0.030 0.000 1.693 392 S HN 1.018 nan 8.310 nan 0.000 0.647 393 T N -0.785 113.827 114.554 0.096 0.000 2.598 393 T HA 0.714 5.066 4.350 0.004 0.000 0.289 393 T C -2.085 172.757 174.700 0.237 0.000 1.056 393 T CA 0.096 62.267 62.100 0.117 0.000 1.088 393 T CB 1.513 70.377 68.868 -0.007 0.000 1.519 393 T HN 0.866 nan 8.240 nan 0.000 0.488 394 Y N -0.475 119.834 120.300 0.016 0.000 2.662 394 Y HA 0.702 5.254 4.550 0.004 0.000 0.334 394 Y C -1.664 174.255 175.900 0.030 0.000 1.185 394 Y CA -1.256 56.866 58.100 0.036 0.000 1.074 394 Y CB 0.759 39.261 38.460 0.070 0.000 1.330 394 Y HN 0.385 nan 8.280 nan 0.000 0.458 395 Q N 3.087 122.947 119.800 0.100 0.000 2.256 395 Q HA 0.498 4.841 4.340 0.004 0.000 0.257 395 Q C -0.768 175.312 176.000 0.135 0.000 0.936 395 Q CA -0.741 55.075 55.803 0.021 0.000 0.903 395 Q CB 2.583 31.354 28.738 0.055 0.000 1.263 395 Q HN 0.837 nan 8.270 nan 0.000 0.440 396 L N 2.219 123.481 121.223 0.065 0.000 2.371 396 L HA 0.255 4.597 4.340 0.004 0.000 0.272 396 L C 0.831 177.752 176.870 0.085 0.000 1.124 396 L CA -0.483 54.439 54.840 0.137 0.000 0.816 396 L CB 0.493 42.607 42.059 0.091 0.000 1.129 396 L HN 0.250 nan 8.230 nan 0.000 0.448 397 K N 1.537 121.980 120.400 0.071 0.000 2.219 397 K HA 0.037 4.360 4.320 0.004 0.000 0.258 397 K C 0.235 176.823 176.600 -0.020 0.000 1.008 397 K CA -0.467 55.833 56.287 0.022 0.000 0.928 397 K CB 0.733 33.234 32.500 0.001 0.000 0.983 397 K HN 0.472 nan 8.250 nan 0.000 0.484 398 D N 0.920 121.308 120.400 -0.020 0.000 2.116 398 D HA -0.178 4.464 4.640 0.004 0.000 0.193 398 D C 1.835 178.106 176.300 -0.047 0.000 0.998 398 D CA 2.288 56.267 54.000 -0.036 0.000 0.836 398 D CB -0.236 40.549 40.800 -0.024 0.000 0.951 398 D HN 0.762 nan 8.370 nan 0.000 0.449 399 T N -1.336 113.187 114.554 -0.051 0.000 2.788 399 T HA -0.135 4.218 4.350 0.004 0.000 0.268 399 T C 1.715 176.338 174.700 -0.128 0.000 1.044 399 T CA 1.142 63.214 62.100 -0.047 0.000 1.139 399 T CB -0.402 68.462 68.868 -0.006 0.000 0.867 399 T HN 0.243 nan 8.240 nan 0.000 0.454 400 E N 0.848 120.875 120.200 -0.288 0.000 2.150 400 E HA 0.017 4.369 4.350 0.004 0.000 0.193 400 E C 2.093 178.746 176.600 0.089 0.000 0.985 400 E CA 0.785 57.013 56.400 -0.286 0.000 0.814 400 E CB -0.282 29.300 29.700 -0.197 0.000 0.752 400 E HN 0.331 nan 8.360 nan 0.000 0.466 401 L N 1.152 122.370 121.223 -0.009 0.000 2.027 401 L HA -0.131 4.212 4.340 0.004 0.000 0.206 401 L C 2.070 178.909 176.870 -0.052 0.000 1.074 401 L CA 1.460 56.252 54.840 -0.081 0.000 0.745 401 L CB -0.181 41.785 42.059 -0.155 0.000 0.898 401 L HN 0.086 nan 8.230 nan 0.000 0.433 402 I N -1.563 119.000 120.570 -0.011 0.000 2.127 402 I HA -0.363 3.810 4.170 0.004 0.000 0.241 402 I C 2.430 178.623 176.117 0.126 0.000 1.075 402 I CA 1.884 63.196 61.300 0.019 0.000 1.334 402 I CB -0.585 37.429 38.000 0.023 0.000 1.040 402 I HN 0.356 nan 8.210 nan 0.000 0.405 403 Y N 1.833 122.198 120.300 0.108 0.000 2.128 403 Y HA -0.235 4.318 4.550 0.004 0.000 0.284 403 Y C 2.380 178.471 175.900 0.319 0.000 1.154 403 Y CA 1.713 59.967 58.100 0.256 0.000 1.149 403 Y CB -0.871 37.728 38.460 0.231 0.000 0.976 403 Y HN 0.096 nan 8.280 nan 0.000 0.505 404 G N -0.154 108.786 108.800 0.233 0.000 2.421 404 G HA2 -0.283 3.679 3.960 0.004 0.000 0.216 404 G HA3 -0.283 3.679 3.960 0.004 0.000 0.216 404 G C 1.842 176.689 174.900 -0.087 0.000 1.171 404 G CA 1.195 46.334 45.100 0.064 0.000 0.775 404 G HN 0.640 nan 8.290 nan 0.000 0.543 405 A N 0.858 123.626 122.820 -0.087 0.000 1.883 405 A HA -0.047 4.276 4.320 0.004 0.000 0.217 405 A C 2.311 179.921 177.584 0.043 0.000 1.186 405 A CA 2.053 54.037 52.037 -0.088 0.000 0.624 405 A CB -0.404 18.558 19.000 -0.063 0.000 0.822 405 A HN 0.384 nan 8.150 nan 0.000 0.444 406 K N -1.178 119.293 120.400 0.117 0.000 2.097 406 K HA -0.151 4.172 4.320 0.004 0.000 0.206 406 K C 1.931 178.601 176.600 0.116 0.000 1.049 406 K CA 1.474 57.907 56.287 0.244 0.000 0.933 406 K CB -0.328 32.335 32.500 0.271 0.000 0.717 406 K HN 0.663 nan 8.250 nan 0.000 0.442 407 H N -0.307 118.694 119.070 -0.115 0.000 2.436 407 H HA 0.053 4.612 4.556 0.004 0.000 0.294 407 H C 2.107 177.303 175.328 -0.220 0.000 1.048 407 H CA 0.918 56.799 56.048 -0.278 0.000 1.353 407 H CB 0.205 29.714 29.762 -0.421 0.000 1.414 407 H HN 0.233 nan 8.280 nan 0.000 0.536 408 A N 1.438 124.156 122.820 -0.170 0.000 1.908 408 A HA -0.206 4.116 4.320 0.004 0.000 0.218 408 A C 2.207 179.761 177.584 -0.050 0.000 1.181 408 A CA 1.409 53.212 52.037 -0.390 0.000 0.627 408 A CB -0.932 17.385 19.000 -1.139 0.000 0.818 408 A HN 0.511 nan 8.150 nan 0.000 0.445 409 W N 0.868 122.141 121.300 -0.045 0.000 2.354 409 W HA -0.138 4.525 4.660 0.004 0.000 0.315 409 W C 2.395 178.875 176.519 -0.065 0.000 1.206 409 W CA 1.617 59.000 57.345 0.064 0.000 1.290 409 W CB -0.785 28.713 29.460 0.063 0.000 1.152 409 W HN 0.372 nan 8.180 nan 0.000 0.489 410 R N 0.242 120.651 120.500 -0.150 0.000 2.117 410 R HA -0.191 4.152 4.340 0.004 0.000 0.243 410 R C 1.506 177.622 176.300 -0.306 0.000 1.143 410 R CA 1.841 57.611 56.100 -0.551 0.000 0.968 410 R CB -0.535 29.015 30.300 -1.250 0.000 0.863 410 R HN 0.118 nan 8.270 nan 0.000 0.444 411 N N 0.129 118.720 118.700 -0.182 0.000 2.398 411 N HA 0.027 4.770 4.740 0.004 0.000 0.188 411 N C -0.458 175.019 175.510 -0.056 0.000 1.122 411 N CA 0.521 53.501 53.050 -0.118 0.000 0.866 411 N CB 0.664 39.092 38.487 -0.097 0.000 0.970 411 N HN 0.144 nan 8.380 nan 0.000 0.462 412 A N 1.182 124.019 122.820 0.028 0.000 2.545 412 A HA 0.157 4.479 4.320 0.004 0.000 0.297 412 A C 1.418 179.009 177.584 0.011 0.000 1.340 412 A CA -0.231 51.835 52.037 0.048 0.000 1.016 412 A CB -0.215 18.879 19.000 0.157 0.000 1.122 412 A HN 0.265 nan 8.150 nan 0.000 0.537 413 S N 2.588 118.254 115.700 -0.055 0.000 2.500 413 S HA -0.138 4.335 4.470 0.004 0.000 0.239 413 S C 1.350 175.926 174.600 -0.040 0.000 0.989 413 S CA 1.058 59.227 58.200 -0.052 0.000 0.951 413 S CB -0.193 62.940 63.200 -0.111 0.000 0.759 413 S HN 0.751 nan 8.310 nan 0.000 0.523 414 R N -0.399 120.051 120.500 -0.083 0.000 2.359 414 R HA 0.284 4.626 4.340 0.004 0.000 0.231 414 R C -0.059 176.276 176.300 0.057 0.000 0.913 414 R CA -0.065 56.005 56.100 -0.050 0.000 1.075 414 R CB 0.049 30.130 30.300 -0.366 0.000 1.087 414 R HN 0.432 nan 8.270 nan 0.000 0.515 415 C N 0.549 119.868 119.300 0.032 0.000 2.255 415 C HA 0.260 4.723 4.460 0.004 0.000 0.326 415 C C 1.788 176.754 174.990 -0.039 0.000 1.258 415 C CA -0.660 58.397 59.018 0.065 0.000 1.676 415 C CB 0.744 28.592 27.740 0.179 0.000 2.314 415 C HN 0.272 nan 8.230 nan 0.000 0.509 416 V N 5.835 125.671 119.914 -0.130 0.000 3.461 416 V HA 0.223 4.345 4.120 0.004 0.000 0.267 416 V C 1.723 177.832 176.094 0.026 0.000 1.186 416 V CA 2.013 64.118 62.300 -0.326 0.000 1.154 416 V CB -0.068 31.580 31.823 -0.292 0.000 0.802 416 V HN 1.078 nan 8.190 nan 0.000 0.474 417 G N -0.675 108.183 108.800 0.097 0.000 3.523 417 G HA2 0.071 4.034 3.960 0.004 0.000 0.270 417 G HA3 0.071 4.034 3.960 0.004 0.000 0.270 417 G C 1.179 176.132 174.900 0.088 0.000 1.134 417 G CA -0.365 44.808 45.100 0.121 0.000 0.825 417 G HN 0.420 nan 8.290 nan 0.000 0.534 418 R N -0.158 120.351 120.500 0.016 0.000 2.328 418 R HA 0.108 4.450 4.340 0.004 0.000 0.207 418 R C 1.993 177.812 176.300 -0.801 0.000 1.056 418 R CA 0.150 56.004 56.100 -0.410 0.000 1.016 418 R CB -0.158 29.992 30.300 -0.250 0.000 0.872 418 R HN 0.458 nan 8.270 nan 0.000 0.471 419 I N 0.926 121.137 120.570 -0.599 0.000 2.567 419 I HA -0.253 3.919 4.170 0.004 0.000 0.257 419 I C 1.271 177.216 176.117 -0.286 0.000 1.184 419 I CA 1.312 62.356 61.300 -0.427 0.000 1.451 419 I CB 0.167 38.135 38.000 -0.054 0.000 1.089 419 I HN 0.198 nan 8.210 nan 0.000 0.441 420 Q N 0.491 120.087 119.800 -0.339 0.000 2.360 420 Q HA -0.090 4.252 4.340 0.004 0.000 0.202 420 Q C 1.566 177.054 176.000 -0.853 0.000 0.915 420 Q CA 0.284 55.877 55.803 -0.348 0.000 0.943 420 Q CB -0.167 28.539 28.738 -0.053 0.000 1.064 420 Q HN 0.789 nan 8.270 nan 0.000 0.511 421 W N 1.311 121.832 121.300 -1.298 0.000 2.331 421 W HA -0.226 4.436 4.660 0.004 0.000 0.291 421 W C 1.316 177.434 176.519 -0.668 0.000 1.214 421 W CA 1.589 57.991 57.345 -1.573 0.000 1.228 421 W CB -1.131 27.634 29.460 -1.158 0.000 1.135 421 W HN 0.159 nan 8.180 nan 0.000 0.537 422 S N 1.033 115.826 115.700 -1.511 0.000 2.489 422 S HA -0.018 4.455 4.470 0.004 0.000 0.228 422 S C 0.588 174.891 174.600 -0.496 0.000 0.995 422 S CA 0.462 57.917 58.200 -1.243 0.000 0.934 422 S CB -0.335 62.068 63.200 -1.328 0.000 0.771 422 S HN 0.016 nan 8.310 nan 0.000 0.522 423 K N 1.821 122.033 120.400 -0.314 0.000 2.244 423 K HA 0.583 4.906 4.320 0.004 0.000 0.263 423 K C -1.163 175.519 176.600 0.136 0.000 1.103 423 K CA -0.175 56.075 56.287 -0.061 0.000 0.966 423 K CB 0.837 33.341 32.500 0.007 0.000 1.429 423 K HN 0.317 nan 8.250 nan 0.000 0.434 424 L N 1.690 122.974 121.223 0.102 0.000 2.476 424 L HA 0.349 4.691 4.340 0.004 0.000 0.269 424 L C -1.392 175.466 176.870 -0.021 0.000 0.965 424 L CA -0.608 54.321 54.840 0.149 0.000 0.845 424 L CB 2.023 44.250 42.059 0.280 0.000 1.259 424 L HN 0.359 nan 8.230 nan 0.000 0.403 425 Q N 3.246 122.990 119.800 -0.092 0.000 2.307 425 Q HA 0.525 4.867 4.340 0.004 0.000 0.259 425 Q C -1.489 174.184 176.000 -0.544 0.000 0.998 425 Q CA -0.029 55.550 55.803 -0.373 0.000 0.923 425 Q CB 1.140 29.568 28.738 -0.516 0.000 1.196 425 Q HN 0.546 nan 8.270 nan 0.000 0.416 426 V N 6.208 125.808 119.914 -0.524 0.000 2.370 426 V HA 0.396 4.518 4.120 0.004 0.000 0.279 426 V C -0.683 175.076 176.094 -0.560 0.000 1.029 426 V CA -0.514 61.531 62.300 -0.425 0.000 0.870 426 V CB 0.431 32.116 31.823 -0.230 0.000 0.984 426 V HN 0.640 nan 8.190 nan 0.000 0.451 427 F N 2.652 122.469 119.950 -0.221 0.000 2.385 427 F HA 0.363 4.892 4.527 0.004 0.000 0.360 427 F C 0.544 176.185 175.800 -0.265 0.000 1.122 427 F CA -1.004 56.868 58.000 -0.212 0.000 1.090 427 F CB 1.106 39.991 39.000 -0.192 0.000 1.150 427 F HN 0.410 nan 8.300 nan 0.000 0.472 428 D N 3.451 123.822 120.400 -0.049 0.000 2.402 428 D HA 0.302 4.944 4.640 0.004 0.000 0.235 428 D C 0.265 176.401 176.300 -0.273 0.000 1.226 428 D CA 0.177 54.078 54.000 -0.165 0.000 0.918 428 D CB 0.984 41.727 40.800 -0.095 0.000 1.043 428 D HN 0.615 nan 8.370 nan 0.000 0.506 429 A N 4.490 126.959 122.820 -0.584 0.000 2.577 429 A HA 0.135 4.458 4.320 0.004 0.000 0.280 429 A C 1.628 178.908 177.584 -0.507 0.000 1.331 429 A CA -0.361 51.066 52.037 -1.018 0.000 0.935 429 A CB -0.038 17.867 19.000 -1.824 0.000 1.082 429 A HN 0.494 nan 8.150 nan 0.000 0.525 430 R N 0.493 120.825 120.500 -0.280 0.000 2.316 430 R HA -0.069 4.274 4.340 0.004 0.000 0.202 430 R C 0.574 176.823 176.300 -0.086 0.000 1.029 430 R CA 1.142 57.147 56.100 -0.158 0.000 1.018 430 R CB 0.067 30.321 30.300 -0.077 0.000 0.888 430 R HN 0.666 nan 8.270 nan 0.000 0.471 431 D N -0.767 119.614 120.400 -0.032 0.000 2.349 431 D HA -0.051 4.592 4.640 0.004 0.000 0.214 431 D C 0.309 176.688 176.300 0.132 0.000 1.063 431 D CA -0.298 53.738 54.000 0.060 0.000 0.847 431 D CB -0.494 40.365 40.800 0.099 0.000 0.933 431 D HN -0.012 nan 8.370 nan 0.000 0.513 432 C N 1.630 121.003 119.300 0.121 0.000 2.637 432 C HA 0.449 4.912 4.460 0.004 0.000 0.418 432 C C 1.859 177.049 174.990 0.332 0.000 1.319 432 C CA 0.750 59.937 59.018 0.282 0.000 1.949 432 C CB -0.074 27.879 27.740 0.356 0.000 2.639 432 C HN 0.544 nan 8.230 nan 0.000 0.594 433 T N 0.647 115.425 114.554 0.374 0.000 2.969 433 T HA 0.259 4.612 4.350 0.004 0.000 0.258 433 T C 0.404 175.273 174.700 0.283 0.000 0.962 433 T CA 0.632 62.964 62.100 0.386 0.000 0.903 433 T CB -0.123 68.888 68.868 0.238 0.000 1.177 433 T HN 0.886 nan 8.240 nan 0.000 0.511 434 T N -1.844 112.862 114.554 0.253 0.000 2.887 434 T HA 0.810 5.162 4.350 0.004 0.000 0.292 434 T C 1.454 176.243 174.700 0.148 0.000 1.087 434 T CA -0.211 61.987 62.100 0.163 0.000 1.009 434 T CB 1.445 70.421 68.868 0.180 0.000 1.203 434 T HN 0.080 nan 8.240 nan 0.000 0.518 435 A N 0.094 122.985 122.820 0.119 0.000 1.933 435 A HA -0.050 4.273 4.320 0.004 0.000 0.218 435 A C 2.005 179.547 177.584 -0.069 0.000 1.175 435 A CA 1.895 53.974 52.037 0.069 0.000 0.628 435 A CB -1.508 17.612 19.000 0.200 0.000 0.814 435 A HN 0.998 nan 8.150 nan 0.000 0.444 436 H N -0.731 118.390 119.070 0.084 0.000 2.387 436 H HA 0.002 4.560 4.556 0.004 0.000 0.299 436 H C 2.354 177.678 175.328 -0.005 0.000 1.090 436 H CA 1.457 57.497 56.048 -0.013 0.000 1.332 436 H CB -0.301 29.566 29.762 0.176 0.000 1.386 436 H HN 0.486 nan 8.280 nan 0.000 0.516 437 G N -0.007 108.915 108.800 0.204 0.000 2.418 437 G HA2 -0.258 3.705 3.960 0.004 0.000 0.217 437 G HA3 -0.258 3.705 3.960 0.004 0.000 0.217 437 G C 1.613 176.683 174.900 0.284 0.000 1.158 437 G CA 0.942 46.181 45.100 0.231 0.000 0.771 437 G HN 0.294 nan 8.290 nan 0.000 0.545 438 M N -0.527 119.173 119.600 0.167 0.000 2.117 438 M HA 0.063 4.546 4.480 0.004 0.000 0.262 438 M C 2.279 178.624 176.300 0.075 0.000 1.065 438 M CA 1.169 56.515 55.300 0.077 0.000 1.114 438 M CB -0.370 32.031 32.600 -0.333 0.000 1.361 438 M HN 0.306 nan 8.290 nan 0.000 0.408 439 F N 1.211 120.954 119.950 -0.345 0.000 2.095 439 F HA -0.294 4.236 4.527 0.004 0.000 0.298 439 F C 2.114 177.808 175.800 -0.176 0.000 1.104 439 F CA 1.967 59.699 58.000 -0.448 0.000 1.232 439 F CB -0.224 38.150 39.000 -1.043 0.000 0.987 439 F HN 0.166 nan 8.300 nan 0.000 0.475 440 N N -0.522 118.054 118.700 -0.206 0.000 2.084 440 N HA -0.252 4.490 4.740 0.004 0.000 0.190 440 N C 1.795 177.145 175.510 -0.266 0.000 1.030 440 N CA 1.957 54.829 53.050 -0.297 0.000 0.849 440 N CB -0.688 37.700 38.487 -0.166 0.000 1.012 440 N HN 0.466 nan 8.380 nan 0.000 0.423 441 Y N 0.342 120.600 120.300 -0.069 0.000 2.181 441 Y HA -0.064 4.489 4.550 0.004 0.000 0.288 441 Y C 2.090 177.940 175.900 -0.083 0.000 1.146 441 Y CA 1.137 59.210 58.100 -0.045 0.000 1.164 441 Y CB -0.072 38.477 38.460 0.148 0.000 0.982 441 Y HN 0.133 nan 8.280 nan 0.000 0.515 442 I N -1.759 118.878 120.570 0.112 0.000 2.439 442 I HA -0.317 3.855 4.170 0.004 0.000 0.251 442 I C 2.195 178.226 176.117 -0.143 0.000 1.139 442 I CA 0.608 61.911 61.300 0.006 0.000 1.438 442 I CB -0.406 37.599 38.000 0.008 0.000 1.085 442 I HN 0.321 nan 8.210 nan 0.000 0.427 443 C N 0.741 119.844 119.300 -0.328 0.000 2.446 443 C HA -0.116 4.346 4.460 0.004 0.000 0.277 443 C C 2.625 177.503 174.990 -0.186 0.000 1.275 443 C CA 0.772 59.589 59.018 -0.335 0.000 1.727 443 C CB -1.306 26.110 27.740 -0.540 0.000 2.010 443 C HN 0.544 nan 8.230 nan 0.000 0.486 444 N N -0.030 118.544 118.700 -0.210 0.000 2.166 444 N HA -0.149 4.593 4.740 0.004 0.000 0.186 444 N C 1.447 176.849 175.510 -0.181 0.000 1.019 444 N CA 1.453 54.373 53.050 -0.216 0.000 0.856 444 N CB -0.803 37.484 38.487 -0.334 0.000 0.993 444 N HN 0.765 nan 8.380 nan 0.000 0.426 445 H N 0.242 119.142 119.070 -0.283 0.000 2.293 445 H HA -0.004 4.555 4.556 0.004 0.000 0.300 445 H C 1.868 177.209 175.328 0.022 0.000 1.082 445 H CA 1.423 57.374 56.048 -0.161 0.000 1.308 445 H CB 0.107 29.822 29.762 -0.078 0.000 1.375 445 H HN -0.106 nan 8.280 nan 0.000 0.495 446 V N 1.024 121.059 119.914 0.202 0.000 2.332 446 V HA -0.266 3.857 4.120 0.004 0.000 0.248 446 V C 2.483 178.649 176.094 0.119 0.000 1.055 446 V CA 2.275 64.655 62.300 0.133 0.000 1.038 446 V CB -0.494 31.331 31.823 0.003 0.000 0.651 446 V HN 0.416 nan 8.190 nan 0.000 0.450 447 K N -1.150 119.294 120.400 0.073 0.000 2.062 447 K HA -0.193 4.129 4.320 0.004 0.000 0.205 447 K C 2.250 178.905 176.600 0.093 0.000 1.051 447 K CA 1.575 57.896 56.287 0.056 0.000 0.941 447 K CB -0.281 32.230 32.500 0.018 0.000 0.719 447 K HN 0.538 nan 8.250 nan 0.000 0.440 448 Y N 0.760 121.079 120.300 0.031 0.000 2.145 448 Y HA -0.199 4.353 4.550 0.004 0.000 0.286 448 Y C 1.939 177.908 175.900 0.115 0.000 1.145 448 Y CA 1.766 59.916 58.100 0.083 0.000 1.148 448 Y CB -0.393 38.158 38.460 0.152 0.000 0.981 448 Y HN 0.118 nan 8.280 nan 0.000 0.507 449 A N -0.631 122.329 122.820 0.233 0.000 1.898 449 A HA -0.152 4.170 4.320 0.004 0.000 0.216 449 A C 2.198 179.829 177.584 0.078 0.000 1.181 449 A CA 2.186 54.327 52.037 0.173 0.000 0.620 449 A CB -1.300 17.899 19.000 0.332 0.000 0.819 449 A HN 0.527 nan 8.150 nan 0.000 0.442 450 T N -0.426 114.177 114.554 0.082 0.000 2.737 450 T HA -0.118 4.234 4.350 0.004 0.000 0.265 450 T C 1.036 175.734 174.700 -0.004 0.000 1.038 450 T CA 1.062 63.197 62.100 0.059 0.000 1.144 450 T CB -0.515 68.388 68.868 0.058 0.000 0.866 450 T HN 0.740 nan 8.240 nan 0.000 0.434 451 N N 0.999 119.669 118.700 -0.049 0.000 2.714 451 N HA -0.258 4.485 4.740 0.004 0.000 0.252 451 N C -0.686 174.793 175.510 -0.052 0.000 1.014 451 N CA 0.439 53.437 53.050 -0.086 0.000 0.735 451 N CB -0.726 37.667 38.487 -0.157 0.000 0.924 451 N HN 0.477 nan 8.380 nan 0.000 0.540 452 K N -2.196 118.187 120.400 -0.029 0.000 3.016 452 K HA -0.277 4.045 4.320 0.004 0.000 0.262 452 K C 1.015 177.594 176.600 -0.035 0.000 1.043 452 K CA 0.955 57.226 56.287 -0.028 0.000 0.761 452 K CB -1.736 30.746 32.500 -0.030 0.000 1.230 452 K HN 0.860 nan 8.250 nan 0.000 0.485 453 G N 0.510 109.294 108.800 -0.027 0.000 2.307 453 G HA2 -0.314 3.648 3.960 0.004 0.000 0.210 453 G HA3 -0.314 3.648 3.960 0.004 0.000 0.210 453 G C -0.094 174.783 174.900 -0.039 0.000 1.005 453 G CA 0.077 45.157 45.100 -0.033 0.000 0.634 453 G HN 0.453 nan 8.290 nan 0.000 0.496 454 N N 1.740 120.405 118.700 -0.057 0.000 2.968 454 N HA 0.421 5.163 4.740 0.004 0.000 0.271 454 N C 0.693 176.162 175.510 -0.069 0.000 1.174 454 N CA -0.479 52.518 53.050 -0.088 0.000 1.096 454 N CB -0.224 38.210 38.487 -0.089 0.000 1.403 454 N HN 0.357 nan 8.380 nan 0.000 0.522 455 L N 2.065 123.275 121.223 -0.023 0.000 2.543 455 L HA 0.041 4.383 4.340 0.004 0.000 0.285 455 L C 0.596 177.567 176.870 0.168 0.000 1.236 455 L CA 0.621 55.525 54.840 0.105 0.000 0.871 455 L CB 0.153 42.375 42.059 0.273 0.000 1.121 455 L HN 0.388 nan 8.230 nan 0.000 0.501 456 R N 1.690 122.298 120.500 0.180 0.000 2.513 456 R HA 0.337 4.679 4.340 0.004 0.000 0.301 456 R C -0.711 175.759 176.300 0.284 0.000 0.968 456 R CA -0.628 55.602 56.100 0.216 0.000 0.872 456 R CB 2.073 32.343 30.300 -0.049 0.000 1.177 456 R HN 0.572 nan 8.270 nan 0.000 0.444 457 S N 1.494 117.368 115.700 0.291 0.000 2.549 457 S HA 0.469 4.942 4.470 0.004 0.000 0.283 457 S C -0.185 174.485 174.600 0.116 0.000 1.320 457 S CA -0.173 58.097 58.200 0.116 0.000 1.058 457 S CB 1.207 64.418 63.200 0.018 0.000 0.882 457 S HN 0.713 nan 8.310 nan 0.000 0.498 458 A N 2.338 125.179 122.820 0.036 0.000 2.610 458 A HA 0.842 5.164 4.320 0.004 0.000 0.291 458 A C -1.354 176.218 177.584 -0.019 0.000 1.086 458 A CA -0.697 51.302 52.037 -0.064 0.000 0.677 458 A CB 1.170 20.105 19.000 -0.108 0.000 1.278 458 A HN 0.821 nan 8.150 nan 0.000 0.414 459 I N 0.116 120.668 120.570 -0.030 0.000 2.692 459 I HA 0.625 4.798 4.170 0.004 0.000 0.293 459 I C -1.294 174.900 176.117 0.129 0.000 1.200 459 I CA -0.049 61.351 61.300 0.167 0.000 1.036 459 I CB 2.384 40.456 38.000 0.119 0.000 1.258 459 I HN 0.601 nan 8.210 nan 0.000 0.421 460 T N 7.878 122.550 114.554 0.197 0.000 2.792 460 T HA 0.582 4.935 4.350 0.004 0.000 0.280 460 T C -0.402 174.106 174.700 -0.321 0.000 0.990 460 T CA -0.230 61.841 62.100 -0.049 0.000 0.960 460 T CB 0.983 69.835 68.868 -0.028 0.000 0.939 460 T HN 0.312 nan 8.240 nan 0.000 0.439 461 I N 4.097 124.391 120.570 -0.459 0.000 2.354 461 I HA 0.406 4.579 4.170 0.004 0.000 0.286 461 I C -0.497 175.287 176.117 -0.554 0.000 1.007 461 I CA -0.669 60.368 61.300 -0.439 0.000 1.167 461 I CB 0.660 38.380 38.000 -0.466 0.000 1.320 461 I HN 0.465 nan 8.210 nan 0.000 0.458 462 F N 6.496 126.361 119.950 -0.141 0.000 2.368 462 F HA 0.438 4.968 4.527 0.004 0.000 0.315 462 F C -1.852 173.796 175.800 -0.253 0.000 1.145 462 F CA -2.407 55.424 58.000 -0.281 0.000 1.095 462 F CB -0.199 38.666 39.000 -0.225 0.000 1.286 462 F HN 0.224 nan 8.300 nan 0.000 0.530 463 P HA -0.056 nan 4.420 nan 0.000 0.261 463 P C -0.922 176.308 177.300 -0.116 0.000 1.173 463 P CA 0.100 62.994 63.100 -0.343 0.000 0.760 463 P CB 0.153 31.413 31.700 -0.734 0.000 0.783 464 Q N 3.353 123.069 119.800 -0.141 0.000 2.454 464 Q HA 0.110 4.453 4.340 0.004 0.000 0.247 464 Q C 0.216 176.093 176.000 -0.205 0.000 1.028 464 Q CA -0.537 54.988 55.803 -0.463 0.000 0.910 464 Q CB 0.729 28.918 28.738 -0.915 0.000 1.276 464 Q HN 0.339 nan 8.270 nan 0.000 0.489 465 R N 0.414 120.790 120.500 -0.206 0.000 2.643 465 R HA 0.043 4.386 4.340 0.004 0.000 0.270 465 R C 0.130 176.385 176.300 -0.075 0.000 1.061 465 R CA 0.926 56.988 56.100 -0.064 0.000 1.107 465 R CB 0.603 30.864 30.300 -0.065 0.000 0.999 465 R HN 0.977 nan 8.270 nan 0.000 0.460 466 T N -0.936 113.618 114.554 0.001 0.000 3.479 466 T HA 0.004 4.357 4.350 0.004 0.000 0.197 466 T C 0.949 175.656 174.700 0.013 0.000 0.912 466 T CA 0.212 62.306 62.100 -0.010 0.000 1.281 466 T CB -0.304 68.559 68.868 -0.009 0.000 1.588 466 T HN 0.722 nan 8.240 nan 0.000 0.389 467 D N 1.169 121.604 120.400 0.057 0.000 2.349 467 D HA 0.243 4.886 4.640 0.004 0.000 0.214 467 D C 1.601 177.946 176.300 0.074 0.000 1.063 467 D CA 0.751 54.790 54.000 0.066 0.000 0.847 467 D CB -0.290 40.565 40.800 0.091 0.000 0.933 467 D HN 0.972 nan 8.370 nan 0.000 0.513 468 G N 1.200 110.047 108.800 0.078 0.000 2.179 468 G HA2 -0.343 3.619 3.960 0.004 0.000 0.260 468 G HA3 -0.343 3.619 3.960 0.004 0.000 0.260 468 G C 0.994 175.923 174.900 0.049 0.000 0.977 468 G CA 0.511 45.642 45.100 0.052 0.000 0.641 468 G HN 0.469 nan 8.290 nan 0.000 0.533 469 K N -0.753 119.703 120.400 0.094 0.000 2.355 469 K HA 0.248 4.570 4.320 0.004 0.000 0.198 469 K C 0.639 177.090 176.600 -0.249 0.000 1.039 469 K CA 0.291 56.552 56.287 -0.043 0.000 1.075 469 K CB 0.408 32.884 32.500 -0.040 0.000 0.870 469 K HN 0.500 nan 8.250 nan 0.000 0.540 470 H N 0.302 119.385 119.070 0.022 0.000 2.549 470 H HA 0.179 4.738 4.556 0.004 0.000 0.253 470 H C -1.031 174.319 175.328 0.036 0.000 1.170 470 H CA -0.853 55.203 56.048 0.013 0.000 0.943 470 H CB 0.130 29.916 29.762 0.040 0.000 1.849 470 H HN -0.014 nan 8.280 nan 0.000 0.603 471 D N 0.492 120.959 120.400 0.110 0.000 2.472 471 D HA -0.018 4.624 4.640 0.004 0.000 0.237 471 D C -0.080 176.290 176.300 0.117 0.000 1.141 471 D CA 0.608 54.698 54.000 0.150 0.000 0.875 471 D CB 0.458 41.312 40.800 0.090 0.000 1.192 471 D HN 0.110 nan 8.370 nan 0.000 0.450 472 F N 2.160 122.146 119.950 0.059 0.000 2.404 472 F HA 0.440 4.969 4.527 0.004 0.000 0.339 472 F C 0.916 176.742 175.800 0.045 0.000 1.105 472 F CA -0.315 57.704 58.000 0.032 0.000 1.087 472 F CB 0.936 39.958 39.000 0.036 0.000 1.143 472 F HN -0.114 nan 8.300 nan 0.000 0.491 473 R N 1.558 122.162 120.500 0.173 0.000 2.668 473 R HA 0.567 4.909 4.340 0.004 0.000 0.272 473 R C -1.790 174.640 176.300 0.216 0.000 1.019 473 R CA -0.972 55.238 56.100 0.183 0.000 0.894 473 R CB 2.115 32.514 30.300 0.166 0.000 1.228 473 R HN 0.360 nan 8.270 nan 0.000 0.460 474 V N 2.715 122.742 119.914 0.189 0.000 2.334 474 V HA 0.171 4.293 4.120 0.004 0.000 0.281 474 V C 0.244 176.501 176.094 0.271 0.000 1.016 474 V CA -0.504 61.905 62.300 0.181 0.000 0.832 474 V CB 1.231 33.102 31.823 0.079 0.000 0.999 474 V HN 0.734 nan 8.190 nan 0.000 0.439 475 W N 2.350 123.680 121.300 0.049 0.000 2.465 475 W HA -0.001 4.662 4.660 0.004 0.000 0.268 475 W C 1.045 177.536 176.519 -0.047 0.000 1.242 475 W CA -0.235 57.209 57.345 0.165 0.000 1.248 475 W CB -0.678 29.019 29.460 0.396 0.000 1.118 475 W HN 0.512 nan 8.180 nan 0.000 0.587 476 N N -0.110 118.548 118.700 -0.069 0.000 2.479 476 N HA 0.013 4.756 4.740 0.004 0.000 0.257 476 N C 1.379 176.688 175.510 -0.335 0.000 1.232 476 N CA 0.861 53.556 53.050 -0.592 0.000 0.920 476 N CB 0.785 39.059 38.487 -0.354 0.000 1.105 476 N HN -0.100 nan 8.380 nan 0.000 0.444 477 S N 0.668 116.150 115.700 -0.363 0.000 2.425 477 S HA 0.007 4.480 4.470 0.004 0.000 0.225 477 S C 0.312 174.802 174.600 -0.182 0.000 1.024 477 S CA 0.560 58.650 58.200 -0.183 0.000 0.951 477 S CB 0.116 63.257 63.200 -0.100 0.000 0.796 477 S HN 0.638 nan 8.310 nan 0.000 0.498 478 Q N -0.555 119.115 119.800 -0.217 0.000 2.389 478 Q HA 0.504 4.847 4.340 0.004 0.000 0.277 478 Q C 0.189 176.037 176.000 -0.253 0.000 1.082 478 Q CA -0.518 55.155 55.803 -0.216 0.000 0.810 478 Q CB 2.088 30.738 28.738 -0.146 0.000 1.374 478 Q HN 0.130 nan 8.270 nan 0.000 0.422 479 L N 0.745 121.818 121.223 -0.250 0.000 2.083 479 L HA -0.007 4.336 4.340 0.004 0.000 0.209 479 L C 0.531 177.239 176.870 -0.269 0.000 1.083 479 L CA 1.341 56.046 54.840 -0.225 0.000 0.752 479 L CB -0.047 41.874 42.059 -0.231 0.000 0.899 479 L HN 0.487 nan 8.230 nan 0.000 0.433 480 I N -0.478 119.852 120.570 -0.401 0.000 2.418 480 I HA 0.398 4.570 4.170 0.004 0.000 0.287 480 I C -0.222 175.274 176.117 -1.034 0.000 1.008 480 I CA -0.381 60.528 61.300 -0.650 0.000 1.104 480 I CB 1.881 39.458 38.000 -0.704 0.000 1.264 480 I HN 0.041 nan 8.210 nan 0.000 0.438 481 R N 4.103 124.100 120.500 -0.837 0.000 2.690 481 R HA 0.456 4.798 4.340 0.004 0.000 0.269 481 R C -1.809 174.215 176.300 -0.460 0.000 1.037 481 R CA -0.860 54.824 56.100 -0.693 0.000 0.877 481 R CB 2.287 32.423 30.300 -0.274 0.000 1.255 481 R HN 0.420 nan 8.270 nan 0.000 0.467 482 Y N 0.629 120.914 120.300 -0.026 0.000 2.310 482 Y HA 0.482 5.034 4.550 0.004 0.000 0.326 482 Y C 0.860 176.796 175.900 0.060 0.000 1.151 482 Y CA -0.644 57.500 58.100 0.074 0.000 1.195 482 Y CB 1.574 40.156 38.460 0.204 0.000 1.210 482 Y HN 0.619 nan 8.280 nan 0.000 0.483 483 A N 1.743 124.692 122.820 0.214 0.000 2.406 483 A HA 0.580 4.903 4.320 0.004 0.000 0.243 483 A C 0.412 177.871 177.584 -0.208 0.000 1.082 483 A CA 0.296 52.309 52.037 -0.040 0.000 0.786 483 A CB -0.168 18.811 19.000 -0.034 0.000 1.029 483 A HN 0.886 nan 8.150 nan 0.000 0.495 484 G N -0.389 108.167 108.800 -0.406 0.000 2.643 484 G HA2 0.585 4.548 3.960 0.004 0.000 0.305 484 G HA3 0.585 4.548 3.960 0.004 0.000 0.305 484 G C -1.464 173.166 174.900 -0.451 0.000 1.387 484 G CA -0.311 44.599 45.100 -0.317 0.000 0.982 484 G HN 0.546 nan 8.290 nan 0.000 0.501 485 Y N 0.890 121.202 120.300 0.019 0.000 2.338 485 Y HA 0.489 5.042 4.550 0.004 0.000 0.333 485 Y C 0.302 176.196 175.900 -0.009 0.000 0.968 485 Y CA -1.239 56.867 58.100 0.011 0.000 1.123 485 Y CB 2.514 40.978 38.460 0.007 0.000 1.165 485 Y HN 0.452 nan 8.280 nan 0.000 0.452 486 K N 3.403 123.880 120.400 0.129 0.000 2.349 486 K HA 0.193 4.516 4.320 0.004 0.000 0.288 486 K C -0.446 176.191 176.600 0.062 0.000 1.058 486 K CA -0.154 56.174 56.287 0.068 0.000 0.953 486 K CB 0.519 33.044 32.500 0.041 0.000 0.997 486 K HN 0.512 nan 8.250 nan 0.000 0.477 487 Q N 5.253 125.077 119.800 0.040 0.000 2.260 487 Q HA 0.189 4.531 4.340 0.004 0.000 0.242 487 Q C -1.654 174.351 176.000 0.009 0.000 0.932 487 Q CA -1.967 53.847 55.803 0.018 0.000 0.891 487 Q CB 0.812 29.555 28.738 0.008 0.000 1.222 487 Q HN 0.526 nan 8.270 nan 0.000 0.453 488 P HA -0.181 nan 4.420 nan 0.000 0.219 488 P C 0.440 177.739 177.300 -0.002 0.000 1.146 488 P CA 1.344 64.442 63.100 -0.003 0.000 0.808 488 P CB 0.207 31.901 31.700 -0.010 0.000 0.779 489 D N -1.153 119.245 120.400 -0.003 0.000 2.363 489 D HA 0.051 4.693 4.640 0.004 0.000 0.226 489 D C 1.502 177.803 176.300 0.001 0.000 1.020 489 D CA 0.748 54.746 54.000 -0.002 0.000 0.892 489 D CB -0.857 39.940 40.800 -0.005 0.000 0.900 489 D HN 0.291 nan 8.370 nan 0.000 0.531 490 G N -0.206 108.596 108.800 0.004 0.000 2.241 490 G HA2 -0.296 3.666 3.960 0.004 0.000 0.244 490 G HA3 -0.296 3.666 3.960 0.004 0.000 0.244 490 G C 0.526 175.431 174.900 0.008 0.000 0.998 490 G CA 0.446 45.550 45.100 0.007 0.000 0.621 490 G HN 0.846 nan 8.290 nan 0.000 0.519 491 S N -0.400 115.304 115.700 0.007 0.000 2.634 491 S HA 0.720 5.192 4.470 0.004 0.000 0.261 491 S C -0.020 174.585 174.600 0.009 0.000 1.271 491 S CA 0.671 58.874 58.200 0.005 0.000 0.985 491 S CB 1.892 65.093 63.200 0.003 0.000 0.968 491 S HN 0.693 nan 8.310 nan 0.000 0.568 492 T N 1.447 116.001 114.554 0.000 0.000 2.848 492 T HA 0.511 4.863 4.350 0.004 0.000 0.285 492 T C -1.082 173.615 174.700 -0.005 0.000 0.995 492 T CA -0.525 61.576 62.100 0.002 0.000 0.970 492 T CB 1.185 70.037 68.868 -0.027 0.000 0.976 492 T HN 0.616 nan 8.240 nan 0.000 0.441 493 L N 3.607 124.861 121.223 0.052 0.000 2.282 493 L HA 0.769 5.112 4.340 0.004 0.000 0.288 493 L C 0.602 177.514 176.870 0.069 0.000 1.033 493 L CA 1.102 55.983 54.840 0.069 0.000 0.807 493 L CB -0.039 42.096 42.059 0.127 0.000 1.209 493 L HN 0.996 nan 8.230 nan 0.000 0.423 494 G N 3.946 112.700 108.800 -0.078 0.000 2.527 494 G HA2 -0.215 3.747 3.960 0.004 0.000 0.227 494 G HA3 -0.215 3.747 3.960 0.004 0.000 0.227 494 G C -0.830 173.801 174.900 -0.448 0.000 1.291 494 G CA -0.089 44.911 45.100 -0.167 0.000 0.904 494 G HN 0.847 nan 8.290 nan 0.000 0.577 495 D N 1.411 121.663 120.400 -0.247 0.000 2.339 495 D HA 0.506 5.149 4.640 0.004 0.000 0.241 495 D C -0.802 175.438 176.300 -0.100 0.000 1.183 495 D CA -1.864 52.006 54.000 -0.216 0.000 0.859 495 D CB 1.278 42.252 40.800 0.289 0.000 1.067 495 D HN -0.006 nan 8.370 nan 0.000 0.484 496 P HA -0.150 nan 4.420 nan 0.000 0.216 496 P C 1.000 178.310 177.300 0.017 0.000 1.150 496 P CA 1.333 64.406 63.100 -0.046 0.000 0.843 496 P CB 0.232 31.907 31.700 -0.043 0.000 0.787 497 A N -0.362 122.494 122.820 0.061 0.000 2.024 497 A HA -0.185 4.138 4.320 0.004 0.000 0.220 497 A C 1.676 179.320 177.584 0.100 0.000 1.164 497 A CA 1.657 53.753 52.037 0.099 0.000 0.643 497 A CB -1.026 18.064 19.000 0.149 0.000 0.806 497 A HN 0.197 nan 8.150 nan 0.000 0.451 498 N N -0.363 118.390 118.700 0.089 0.000 2.238 498 N HA 0.154 4.896 4.740 0.004 0.000 0.222 498 N C 1.090 176.627 175.510 0.045 0.000 1.133 498 N CA 0.245 53.353 53.050 0.096 0.000 0.854 498 N CB 0.659 39.215 38.487 0.116 0.000 1.041 498 N HN 0.230 nan 8.380 nan 0.000 0.510 499 V N 1.135 121.052 119.914 0.006 0.000 2.255 499 V HA -0.285 3.837 4.120 0.004 0.000 0.247 499 V C 2.666 178.735 176.094 -0.042 0.000 1.051 499 V CA 1.863 64.143 62.300 -0.033 0.000 1.018 499 V CB -0.426 31.389 31.823 -0.013 0.000 0.641 499 V HN 0.362 nan 8.190 nan 0.000 0.445 500 Q N -0.757 119.026 119.800 -0.030 0.000 2.061 500 Q HA -0.266 4.077 4.340 0.004 0.000 0.204 500 Q C 2.156 178.011 176.000 -0.242 0.000 0.984 500 Q CA 2.374 58.106 55.803 -0.118 0.000 0.846 500 Q CB -0.293 28.388 28.738 -0.094 0.000 0.902 500 Q HN 0.609 nan 8.270 nan 0.000 0.421 501 F N 0.876 120.619 119.950 -0.344 0.000 2.171 501 F HA -0.164 4.366 4.527 0.004 0.000 0.300 501 F C 2.046 177.720 175.800 -0.210 0.000 1.090 501 F CA 1.919 59.694 58.000 -0.375 0.000 1.293 501 F CB -0.534 38.343 39.000 -0.206 0.000 1.013 501 F HN 0.032 nan 8.300 nan 0.000 0.486 502 T N 0.278 114.714 114.554 -0.196 0.000 2.746 502 T HA -0.205 4.148 4.350 0.004 0.000 0.267 502 T C 1.694 176.306 174.700 -0.147 0.000 1.039 502 T CA 1.833 63.810 62.100 -0.205 0.000 1.142 502 T CB -0.343 68.430 68.868 -0.160 0.000 0.866 502 T HN 0.423 nan 8.240 nan 0.000 0.444 503 E N 0.570 120.687 120.200 -0.138 0.000 2.110 503 E HA -0.048 4.305 4.350 0.004 0.000 0.193 503 E C 2.134 178.646 176.600 -0.146 0.000 0.988 503 E CA 0.838 57.183 56.400 -0.092 0.000 0.804 503 E CB -0.270 29.378 29.700 -0.086 0.000 0.745 503 E HN 0.499 nan 8.360 nan 0.000 0.458 504 I N 0.661 121.070 120.570 -0.269 0.000 2.252 504 I HA -0.276 3.897 4.170 0.004 0.000 0.245 504 I C 2.393 178.359 176.117 -0.253 0.000 1.102 504 I CA 0.562 61.713 61.300 -0.247 0.000 1.385 504 I CB -0.289 37.545 38.000 -0.278 0.000 1.064 504 I HN 0.234 nan 8.210 nan 0.000 0.414 505 C N 0.891 119.941 119.300 -0.416 0.000 2.413 505 C HA -0.153 4.309 4.460 0.004 0.000 0.276 505 C C 2.749 177.746 174.990 0.011 0.000 1.248 505 C CA 0.680 59.511 59.018 -0.312 0.000 1.742 505 C CB -0.820 26.612 27.740 -0.513 0.000 2.017 505 C HN 0.425 nan 8.230 nan 0.000 0.481 506 I N 0.375 120.999 120.570 0.090 0.000 2.179 506 I HA -0.270 3.902 4.170 0.004 0.000 0.242 506 I C 2.786 178.908 176.117 0.009 0.000 1.088 506 I CA 1.738 63.107 61.300 0.115 0.000 1.357 506 I CB -0.728 37.331 38.000 0.097 0.000 1.051 506 I HN 0.450 nan 8.210 nan 0.000 0.409 507 Q N 0.533 120.308 119.800 -0.041 0.000 2.234 507 Q HA -0.243 4.100 4.340 0.004 0.000 0.206 507 Q C 1.879 177.829 176.000 -0.084 0.000 0.980 507 Q CA 1.259 57.018 55.803 -0.073 0.000 0.869 507 Q CB 0.137 28.815 28.738 -0.100 0.000 0.912 507 Q HN 0.461 nan 8.270 nan 0.000 0.436 508 Q N -1.346 118.408 119.800 -0.077 0.000 2.444 508 Q HA 0.097 4.439 4.340 0.004 0.000 0.206 508 Q C 0.986 176.950 176.000 -0.059 0.000 0.948 508 Q CA 0.982 56.736 55.803 -0.082 0.000 0.946 508 Q CB 1.191 29.866 28.738 -0.105 0.000 1.027 508 Q HN 0.596 nan 8.270 nan 0.000 0.513 509 G N -0.360 108.427 108.800 -0.021 0.000 2.227 509 G HA2 -0.194 3.769 3.960 0.004 0.000 0.168 509 G HA3 -0.194 3.769 3.960 0.004 0.000 0.168 509 G C -0.559 174.373 174.900 0.054 0.000 1.006 509 G CA -0.359 44.734 45.100 -0.011 0.000 0.684 509 G HN 0.264 nan 8.290 nan 0.000 0.489 510 W N 3.654 124.886 121.300 -0.113 0.000 2.303 510 W HA 0.608 5.271 4.660 0.004 0.000 0.318 510 W C 0.395 176.882 176.519 -0.053 0.000 1.362 510 W CA -0.463 56.829 57.345 -0.088 0.000 1.234 510 W CB 0.516 29.919 29.460 -0.094 0.000 1.248 510 W HN 0.035 nan 8.180 nan 0.000 0.546 511 K N 6.430 126.532 120.400 -0.496 0.000 2.219 511 K HA 0.424 4.746 4.320 0.004 0.000 0.280 511 K C 0.109 176.073 176.600 -1.060 0.000 1.104 511 K CA -0.368 55.583 56.287 -0.560 0.000 0.925 511 K CB 0.206 32.518 32.500 -0.313 0.000 1.261 511 K HN 0.478 nan 8.250 nan 0.000 0.445 512 A N 4.599 126.748 122.820 -1.119 0.000 2.451 512 A HA 0.163 4.485 4.320 0.004 0.000 0.266 512 A C -1.130 176.101 177.584 -0.589 0.000 1.119 512 A CA -1.131 50.166 52.037 -1.234 0.000 0.786 512 A CB 0.035 18.662 19.000 -0.622 0.000 1.061 512 A HN 0.526 nan 8.150 nan 0.000 0.503 513 P HA -0.106 nan 4.420 nan 0.000 0.234 513 P C -0.081 177.099 177.300 -0.200 0.000 1.167 513 P CA 0.113 63.097 63.100 -0.193 0.000 0.763 513 P CB -0.038 31.637 31.700 -0.042 0.000 0.835 514 R N -0.583 119.725 120.500 -0.320 0.000 3.251 514 R HA -0.119 4.223 4.340 0.004 0.000 0.249 514 R C 0.803 176.963 176.300 -0.234 0.000 0.949 514 R CA 0.327 56.037 56.100 -0.649 0.000 0.645 514 R CB -2.371 27.518 30.300 -0.685 0.000 1.065 514 R HN 0.377 nan 8.270 nan 0.000 0.452 515 G N -0.579 108.252 108.800 0.051 0.000 2.753 515 G HA2 0.379 4.341 3.960 0.004 0.000 0.285 515 G HA3 0.379 4.341 3.960 0.004 0.000 0.285 515 G C 0.292 175.284 174.900 0.155 0.000 1.344 515 G CA -0.572 44.585 45.100 0.095 0.000 1.050 515 G HN 0.228 nan 8.290 nan 0.000 0.532 516 R N -1.600 118.944 120.500 0.075 0.000 2.161 516 R HA 0.176 4.519 4.340 0.004 0.000 0.213 516 R C -0.096 175.921 176.300 -0.471 0.000 1.055 516 R CA 0.612 56.632 56.100 -0.133 0.000 0.996 516 R CB -0.041 30.175 30.300 -0.141 0.000 0.901 516 R HN 0.343 nan 8.270 nan 0.000 0.456 517 F N 1.302 121.267 119.950 0.024 0.000 2.564 517 F HA 0.276 4.805 4.527 0.004 0.000 0.329 517 F C -1.110 174.709 175.800 0.033 0.000 1.458 517 F CA -1.121 56.696 58.000 -0.304 0.000 1.117 517 F CB 0.918 39.520 39.000 -0.664 0.000 1.383 517 F HN -0.227 nan 8.300 nan 0.000 0.571 518 D N 1.618 122.250 120.400 0.385 0.000 2.295 518 D HA 0.193 4.835 4.640 0.004 0.000 0.248 518 D C 0.197 176.815 176.300 0.531 0.000 1.154 518 D CA -0.016 54.268 54.000 0.474 0.000 0.857 518 D CB 2.322 43.451 40.800 0.549 0.000 1.117 518 D HN -0.030 nan 8.370 nan 0.000 0.468 519 V N 3.680 123.854 119.914 0.433 0.000 2.529 519 V HA -0.003 4.120 4.120 0.004 0.000 0.292 519 V C 1.021 177.169 176.094 0.089 0.000 1.028 519 V CA -0.274 62.145 62.300 0.198 0.000 1.074 519 V CB 0.177 32.068 31.823 0.113 0.000 0.958 519 V HN 0.349 nan 8.190 nan 0.000 0.481 520 L N 8.379 129.555 121.223 -0.078 0.000 2.473 520 L HA 0.306 4.648 4.340 0.004 0.000 0.268 520 L C -1.679 174.996 176.870 -0.325 0.000 1.215 520 L CA -1.184 53.469 54.840 -0.311 0.000 0.823 520 L CB 0.585 42.560 42.059 -0.140 0.000 1.099 520 L HN 0.491 nan 8.230 nan 0.000 0.483 521 P HA 0.245 nan 4.420 nan 0.000 0.281 521 P C -1.116 176.107 177.300 -0.128 0.000 1.264 521 P CA -0.594 62.288 63.100 -0.364 0.000 0.824 521 P CB 1.084 32.391 31.700 -0.655 0.000 1.092 522 L N 1.285 122.517 121.223 0.015 0.000 2.326 522 L HA 0.355 4.697 4.340 0.004 0.000 0.278 522 L C 0.629 177.579 176.870 0.133 0.000 1.092 522 L CA -0.565 54.348 54.840 0.121 0.000 0.810 522 L CB 0.442 42.617 42.059 0.193 0.000 1.153 522 L HN 0.250 nan 8.230 nan 0.000 0.439 523 L N 5.448 126.784 121.223 0.189 0.000 2.318 523 L HA 0.501 4.843 4.340 0.004 0.000 0.277 523 L C -0.965 175.914 176.870 0.015 0.000 1.008 523 L CA -0.418 54.458 54.840 0.060 0.000 0.846 523 L CB 0.987 43.145 42.059 0.165 0.000 1.220 523 L HN 0.532 nan 8.230 nan 0.000 0.423 524 L N 4.328 125.541 121.223 -0.017 0.000 2.329 524 L HA 0.510 4.852 4.340 0.004 0.000 0.279 524 L C -0.346 176.423 176.870 -0.169 0.000 1.014 524 L CA -0.476 54.340 54.840 -0.040 0.000 0.814 524 L CB 1.979 44.041 42.059 0.005 0.000 1.257 524 L HN 0.539 nan 8.230 nan 0.000 0.424 525 Q N 2.734 122.439 119.800 -0.158 0.000 2.348 525 Q HA 0.712 5.055 4.340 0.004 0.000 0.265 525 Q C -1.339 174.505 176.000 -0.261 0.000 0.998 525 Q CA -0.573 55.105 55.803 -0.209 0.000 0.831 525 Q CB 2.006 30.705 28.738 -0.064 0.000 1.251 525 Q HN 0.796 nan 8.270 nan 0.000 0.456 526 A N 4.117 126.716 122.820 -0.367 0.000 2.330 526 A HA 0.360 4.682 4.320 0.004 0.000 0.327 526 A C 0.180 177.259 177.584 -0.842 0.000 1.155 526 A CA -0.430 51.147 52.037 -0.768 0.000 0.803 526 A CB 0.713 19.490 19.000 -0.373 0.000 1.208 526 A HN 1.125 nan 8.150 nan 0.000 0.477 527 N N 0.713 118.486 118.700 -1.545 0.000 2.710 527 N HA -0.266 4.476 4.740 0.004 0.000 0.249 527 N C 1.024 176.394 175.510 -0.233 0.000 1.059 527 N CA 1.282 53.977 53.050 -0.592 0.000 0.720 527 N CB -0.617 37.752 38.487 -0.197 0.000 0.983 527 N HN 2.140 nan 8.380 nan 0.000 0.544 528 G N -1.391 107.259 108.800 -0.250 0.000 2.184 528 G HA2 -0.323 3.640 3.960 0.004 0.000 0.264 528 G HA3 -0.323 3.640 3.960 0.004 0.000 0.264 528 G C 0.200 175.051 174.900 -0.081 0.000 0.975 528 G CA 0.549 45.562 45.100 -0.145 0.000 0.642 528 G HN 0.582 nan 8.290 nan 0.000 0.536 529 N N 1.094 119.718 118.700 -0.126 0.000 2.347 529 N HA 0.309 5.051 4.740 0.004 0.000 0.253 529 N C -0.124 175.319 175.510 -0.111 0.000 1.274 529 N CA -0.306 52.701 53.050 -0.072 0.000 0.941 529 N CB 0.313 38.750 38.487 -0.083 0.000 1.200 529 N HN 0.165 nan 8.380 nan 0.000 0.514 530 D N 1.332 121.687 120.400 -0.076 0.000 2.443 530 D HA 0.120 4.763 4.640 0.004 0.000 0.239 530 D C -1.812 174.266 176.300 -0.370 0.000 1.136 530 D CA -0.532 53.325 54.000 -0.239 0.000 0.879 530 D CB 0.134 40.964 40.800 0.050 0.000 1.195 530 D HN 0.280 nan 8.370 nan 0.000 0.443 531 P HA 0.096 nan 4.420 nan 0.000 0.272 531 P C -0.627 176.442 177.300 -0.384 0.000 1.223 531 P CA -0.095 62.604 63.100 -0.669 0.000 0.784 531 P CB 1.121 31.974 31.700 -1.413 0.000 0.923 532 E N 0.776 120.805 120.200 -0.285 0.000 2.288 532 E HA 0.453 4.806 4.350 0.004 0.000 0.268 532 E C -0.573 175.773 176.600 -0.424 0.000 0.885 532 E CA -0.976 55.228 56.400 -0.327 0.000 0.767 532 E CB 1.735 31.248 29.700 -0.312 0.000 1.220 532 E HN 0.358 nan 8.360 nan 0.000 0.427 533 L N 2.533 123.405 121.223 -0.585 0.000 2.350 533 L HA 0.488 4.831 4.340 0.004 0.000 0.275 533 L C -0.869 175.447 176.870 -0.923 0.000 1.099 533 L CA -0.215 54.319 54.840 -0.511 0.000 0.808 533 L CB 0.300 42.164 42.059 -0.325 0.000 1.149 533 L HN 0.448 nan 8.230 nan 0.000 0.442 534 F N 0.650 120.410 119.950 -0.317 0.000 2.608 534 F HA 0.335 4.865 4.527 0.004 0.000 0.309 534 F C -0.163 175.458 175.800 -0.298 0.000 1.103 534 F CA -0.641 57.055 58.000 -0.507 0.000 0.954 534 F CB 1.804 40.243 39.000 -0.935 0.000 1.267 534 F HN 0.346 nan 8.300 nan 0.000 0.444 535 Q N 3.470 123.232 119.800 -0.064 0.000 2.257 535 Q HA 0.551 4.894 4.340 0.004 0.000 0.255 535 Q C -0.773 175.378 176.000 0.251 0.000 0.920 535 Q CA -0.627 55.227 55.803 0.085 0.000 0.927 535 Q CB 1.305 30.110 28.738 0.113 0.000 1.229 535 Q HN 0.693 nan 8.270 nan 0.000 0.433 536 I N 6.134 126.862 120.570 0.263 0.000 2.533 536 I HA 0.115 4.288 4.170 0.004 0.000 0.284 536 I C -1.966 174.278 176.117 0.212 0.000 1.109 536 I CA -1.951 59.523 61.300 0.290 0.000 1.412 536 I CB 0.574 38.654 38.000 0.132 0.000 1.396 536 I HN 0.446 nan 8.210 nan 0.000 0.543 537 P HA 0.001 nan 4.420 nan 0.000 0.258 537 P C -1.990 175.372 177.300 0.103 0.000 1.187 537 P CA -0.678 62.510 63.100 0.147 0.000 0.767 537 P CB 0.079 31.844 31.700 0.110 0.000 0.770 538 P HA -0.255 nan 4.420 nan 0.000 0.217 538 P C 1.390 178.731 177.300 0.068 0.000 1.151 538 P CA 1.443 64.597 63.100 0.090 0.000 0.849 538 P CB -0.229 31.527 31.700 0.094 0.000 0.787 539 E N -0.614 119.621 120.200 0.059 0.000 2.401 539 E HA -0.140 4.212 4.350 0.004 0.000 0.199 539 E C 1.314 177.935 176.600 0.035 0.000 1.023 539 E CA 1.018 57.444 56.400 0.044 0.000 0.859 539 E CB -0.844 28.879 29.700 0.038 0.000 0.780 539 E HN 0.240 nan 8.360 nan 0.000 0.523 540 L N 0.867 122.112 121.223 0.036 0.000 2.567 540 L HA 0.096 4.439 4.340 0.004 0.000 0.225 540 L C 0.495 177.382 176.870 0.028 0.000 1.119 540 L CA 0.305 55.159 54.840 0.024 0.000 0.871 540 L CB 0.633 42.697 42.059 0.009 0.000 1.036 540 L HN -0.114 nan 8.230 nan 0.000 0.459 541 V N 1.585 121.522 119.914 0.038 0.000 2.304 541 V HA 0.183 4.306 4.120 0.004 0.000 0.262 541 V C 0.028 176.154 176.094 0.054 0.000 1.061 541 V CA -0.726 61.598 62.300 0.040 0.000 0.872 541 V CB 0.965 32.814 31.823 0.043 0.000 1.077 541 V HN -0.008 nan 8.190 nan 0.000 0.480 542 L N 5.801 127.057 121.223 0.055 0.000 2.367 542 L HA 0.462 4.805 4.340 0.004 0.000 0.275 542 L C 0.138 177.042 176.870 0.058 0.000 1.129 542 L CA 0.784 55.647 54.840 0.039 0.000 0.839 542 L CB 0.459 42.532 42.059 0.023 0.000 1.133 542 L HN 0.672 nan 8.230 nan 0.000 0.453 543 E N 3.281 123.496 120.200 0.024 0.000 2.343 543 E HA 0.604 4.957 4.350 0.004 0.000 0.270 543 E C -1.547 175.010 176.600 -0.072 0.000 0.895 543 E CA -0.982 55.439 56.400 0.035 0.000 0.767 543 E CB 2.528 32.291 29.700 0.103 0.000 1.248 543 E HN 0.353 nan 8.360 nan 0.000 0.440 544 V N 2.617 122.469 119.914 -0.103 0.000 2.444 544 V HA 0.330 4.452 4.120 0.004 0.000 0.294 544 V C -2.477 173.604 176.094 -0.022 0.000 1.022 544 V CA -2.109 60.087 62.300 -0.174 0.000 0.850 544 V CB 1.468 32.974 31.823 -0.528 0.000 0.992 544 V HN 0.529 nan 8.190 nan 0.000 0.426 545 P HA 0.278 nan 4.420 nan 0.000 0.276 545 P C -0.699 176.650 177.300 0.082 0.000 1.235 545 P CA -0.186 62.924 63.100 0.017 0.000 0.772 545 P CB 0.454 32.159 31.700 0.008 0.000 0.871 546 I N 4.816 125.475 120.570 0.149 0.000 2.315 546 I HA 0.323 4.495 4.170 0.004 0.000 0.291 546 I C 1.002 177.314 176.117 0.325 0.000 1.006 546 I CA -0.307 61.144 61.300 0.252 0.000 1.265 546 I CB 0.180 38.408 38.000 0.381 0.000 1.387 546 I HN 0.433 nan 8.210 nan 0.000 0.475 547 R N 5.272 125.917 120.500 0.242 0.000 2.888 547 R HA 0.534 4.877 4.340 0.004 0.000 0.264 547 R C -1.141 175.201 176.300 0.070 0.000 1.045 547 R CA -0.697 55.558 56.100 0.259 0.000 0.962 547 R CB 2.079 32.508 30.300 0.214 0.000 1.210 547 R HN 0.558 nan 8.270 nan 0.000 0.479 548 H N 1.550 120.529 119.070 -0.152 0.000 2.469 548 H HA 0.297 4.855 4.556 0.004 0.000 0.342 548 H C -1.769 173.276 175.328 -0.473 0.000 1.115 548 H CA -2.091 53.692 56.048 -0.442 0.000 1.204 548 H CB 2.448 31.839 29.762 -0.617 0.000 1.492 548 H HN 0.334 nan 8.280 nan 0.000 0.499 549 P HA -0.108 nan 4.420 nan 0.000 0.218 549 P C 0.440 177.507 177.300 -0.388 0.000 1.148 549 P CA 1.381 63.858 63.100 -1.038 0.000 0.822 549 P CB 0.778 31.643 31.700 -1.392 0.000 0.784 550 K N -1.896 118.418 120.400 -0.143 0.000 2.387 550 K HA 0.192 4.514 4.320 0.004 0.000 0.197 550 K C 0.706 177.266 176.600 -0.068 0.000 1.127 550 K CA -0.018 56.173 56.287 -0.160 0.000 0.950 550 K CB 0.305 32.630 32.500 -0.291 0.000 1.017 550 K HN 0.111 nan 8.250 nan 0.000 0.519 551 F N 2.645 122.432 119.950 -0.271 0.000 2.368 551 F HA 0.066 4.595 4.527 0.004 0.000 0.362 551 F C 1.281 176.776 175.800 -0.507 0.000 1.137 551 F CA -0.715 56.897 58.000 -0.646 0.000 1.161 551 F CB 0.682 38.867 39.000 -1.359 0.000 1.265 551 F HN 0.085 nan 8.300 nan 0.000 0.530 552 D N 4.973 125.330 120.400 -0.071 0.000 2.310 552 D HA -0.150 4.492 4.640 0.004 0.000 0.212 552 D C 1.613 177.956 176.300 0.072 0.000 0.965 552 D CA 0.898 54.914 54.000 0.026 0.000 0.879 552 D CB 0.152 41.008 40.800 0.092 0.000 0.921 552 D HN 0.745 nan 8.370 nan 0.000 0.510 553 W N -0.598 120.799 121.300 0.161 0.000 2.905 553 W HA 0.030 4.692 4.660 0.004 0.000 0.251 553 W C 1.463 178.051 176.519 0.116 0.000 1.305 553 W CA -0.586 56.814 57.345 0.092 0.000 1.465 553 W CB -1.351 28.115 29.460 0.010 0.000 1.122 553 W HN -0.172 nan 8.180 nan 0.000 0.659 554 F N 3.852 123.626 119.950 -0.293 0.000 2.102 554 F HA -0.242 4.287 4.527 0.004 0.000 0.298 554 F C 2.772 178.611 175.800 0.065 0.000 1.105 554 F CA 3.266 61.173 58.000 -0.154 0.000 1.239 554 F CB -0.214 38.621 39.000 -0.273 0.000 0.991 554 F HN -0.165 nan 8.300 nan 0.000 0.474 555 K N -0.430 120.129 120.400 0.266 0.000 2.152 555 K HA -0.210 4.112 4.320 0.004 0.000 0.206 555 K C 1.171 177.841 176.600 0.116 0.000 1.048 555 K CA 1.982 58.386 56.287 0.195 0.000 0.933 555 K CB -0.679 31.915 32.500 0.156 0.000 0.721 555 K HN 0.245 nan 8.250 nan 0.000 0.447 556 D N 1.100 121.575 120.400 0.125 0.000 2.378 556 D HA -0.026 4.617 4.640 0.004 0.000 0.227 556 D C 1.599 177.934 176.300 0.058 0.000 1.012 556 D CA 0.533 54.593 54.000 0.100 0.000 0.905 556 D CB 0.108 40.986 40.800 0.130 0.000 0.895 556 D HN 0.304 nan 8.370 nan 0.000 0.532 557 L N -0.049 121.175 121.223 0.002 0.000 2.552 557 L HA 0.035 4.378 4.340 0.004 0.000 0.227 557 L C 1.529 178.390 176.870 -0.015 0.000 1.146 557 L CA 0.373 55.174 54.840 -0.064 0.000 0.858 557 L CB -0.263 41.629 42.059 -0.278 0.000 0.969 557 L HN 0.093 nan 8.230 nan 0.000 0.451 558 G N 0.618 109.427 108.800 0.014 0.000 2.179 558 G HA2 -0.287 3.676 3.960 0.004 0.000 0.257 558 G HA3 -0.287 3.676 3.960 0.004 0.000 0.257 558 G C 0.176 175.073 174.900 -0.005 0.000 1.010 558 G CA 0.039 45.164 45.100 0.040 0.000 0.736 558 G HN 0.266 nan 8.290 nan 0.000 0.513 559 L N -0.457 120.727 121.223 -0.066 0.000 2.357 559 L HA 0.763 5.105 4.340 0.004 0.000 0.273 559 L C 0.680 177.426 176.870 -0.207 0.000 1.080 559 L CA -0.366 54.361 54.840 -0.188 0.000 0.803 559 L CB 1.492 43.442 42.059 -0.182 0.000 1.174 559 L HN 0.509 nan 8.230 nan 0.000 0.443 560 K N 0.913 121.076 120.400 -0.396 0.000 2.615 560 K HA 0.489 4.812 4.320 0.004 0.000 0.291 560 K C -2.011 174.685 176.600 0.160 0.000 1.017 560 K CA -1.069 55.140 56.287 -0.130 0.000 0.882 560 K CB 2.148 34.492 32.500 -0.260 0.000 1.522 560 K HN 0.603 nan 8.250 nan 0.000 0.412 561 W N 1.396 122.742 121.300 0.076 0.000 3.025 561 W HA 0.373 5.036 4.660 0.005 0.000 0.343 561 W C -1.313 175.347 176.519 0.235 0.000 1.246 561 W CA -0.849 56.629 57.345 0.222 0.000 1.178 561 W CB 1.671 31.119 29.460 -0.019 0.000 1.463 561 W HN 0.697 nan 8.180 nan 0.000 0.578 562 Y N 0.069 120.320 120.300 -0.081 0.000 2.316 562 Y HA 0.595 5.148 4.550 0.004 0.000 0.324 562 Y C 0.957 177.050 175.900 0.322 0.000 1.267 562 Y CA 0.021 58.127 58.100 0.011 0.000 1.311 562 Y CB 0.384 38.708 38.460 -0.227 0.000 1.267 562 Y HN 0.412 nan 8.280 nan 0.000 0.516 563 G N 0.951 109.966 108.800 0.359 0.000 2.603 563 G HA2 0.028 3.991 3.960 0.004 0.000 0.214 563 G HA3 0.028 3.991 3.960 0.004 0.000 0.214 563 G C -0.339 174.888 174.900 0.545 0.000 1.140 563 G CA -0.014 45.344 45.100 0.430 0.000 0.800 563 G HN 0.509 nan 8.290 nan 0.000 0.533 564 L N 2.730 124.236 121.223 0.471 0.000 2.264 564 L HA 0.483 4.826 4.340 0.004 0.000 0.287 564 L C -2.347 174.699 176.870 0.293 0.000 1.039 564 L CA -2.768 52.266 54.840 0.325 0.000 0.829 564 L CB 1.497 43.675 42.059 0.199 0.000 1.211 564 L HN -0.173 nan 8.230 nan 0.000 0.427 565 P HA 0.352 nan 4.420 nan 0.000 0.291 565 P C -1.438 175.776 177.300 -0.143 0.000 1.340 565 P CA -0.365 62.619 63.100 -0.193 0.000 0.799 565 P CB 1.406 32.545 31.700 -0.935 0.000 0.917 566 A N 4.515 127.255 122.820 -0.133 0.000 2.466 566 A HA 0.400 4.723 4.320 0.004 0.000 0.291 566 A C -0.236 177.119 177.584 -0.381 0.000 1.234 566 A CA -0.669 51.216 52.037 -0.253 0.000 0.752 566 A CB 0.769 19.630 19.000 -0.232 0.000 1.153 566 A HN 0.298 nan 8.150 nan 0.000 0.458 567 V N 3.098 122.636 119.914 -0.627 0.000 2.479 567 V HA 0.174 4.296 4.120 0.004 0.000 0.281 567 V C 1.273 176.923 176.094 -0.741 0.000 1.031 567 V CA 1.231 63.105 62.300 -0.710 0.000 1.038 567 V CB 0.740 31.992 31.823 -0.952 0.000 0.981 567 V HN 1.061 nan 8.190 nan 0.000 0.478 568 S N 2.014 117.478 115.700 -0.394 0.000 2.603 568 S HA 0.053 4.526 4.470 0.004 0.000 0.232 568 S C 0.860 175.386 174.600 -0.123 0.000 1.016 568 S CA -0.042 58.012 58.200 -0.243 0.000 0.976 568 S CB -0.107 62.989 63.200 -0.173 0.000 0.921 568 S HN 0.811 nan 8.310 nan 0.000 0.516 569 N N 1.061 119.687 118.700 -0.124 0.000 2.214 569 N HA 0.309 5.051 4.740 0.004 0.000 0.214 569 N C -0.063 175.454 175.510 0.011 0.000 1.132 569 N CA -0.300 52.716 53.050 -0.056 0.000 0.856 569 N CB -0.237 38.205 38.487 -0.076 0.000 1.020 569 N HN 0.380 nan 8.380 nan 0.000 0.509 570 M N 0.118 119.746 119.600 0.046 0.000 2.613 570 M HA 0.367 4.850 4.480 0.004 0.000 0.301 570 M C -0.866 175.559 176.300 0.208 0.000 1.205 570 M CA -1.150 54.240 55.300 0.151 0.000 0.950 570 M CB 1.576 34.305 32.600 0.215 0.000 1.585 570 M HN -0.012 nan 8.290 nan 0.000 0.490 571 L N 2.329 123.677 121.223 0.209 0.000 2.322 571 L HA 0.563 4.906 4.340 0.004 0.000 0.281 571 L C -1.493 175.512 176.870 0.226 0.000 1.014 571 L CA -0.718 54.237 54.840 0.192 0.000 0.815 571 L CB 1.415 43.533 42.059 0.098 0.000 1.247 571 L HN 0.577 nan 8.230 nan 0.000 0.421 572 L N 4.840 126.201 121.223 0.230 0.000 2.265 572 L HA 0.495 4.838 4.340 0.004 0.000 0.289 572 L C -0.362 176.540 176.870 0.053 0.000 1.033 572 L CA 0.209 55.083 54.840 0.057 0.000 0.814 572 L CB 0.881 42.988 42.059 0.081 0.000 1.203 572 L HN 0.803 nan 8.230 nan 0.000 0.423 573 E N 5.997 126.142 120.200 -0.092 0.000 2.134 573 E HA 0.457 4.809 4.350 0.004 0.000 0.278 573 E C -1.365 175.152 176.600 -0.140 0.000 0.959 573 E CA -0.445 55.909 56.400 -0.076 0.000 0.783 573 E CB 0.887 30.535 29.700 -0.086 0.000 1.095 573 E HN 0.713 nan 8.360 nan 0.000 0.399 574 I N 3.489 123.982 120.570 -0.127 0.000 2.468 574 I HA 0.283 4.455 4.170 0.004 0.000 0.285 574 I C 0.704 176.562 176.117 -0.431 0.000 1.039 574 I CA -0.675 60.413 61.300 -0.353 0.000 1.074 574 I CB 1.955 39.743 38.000 -0.353 0.000 1.228 574 I HN 0.872 nan 8.210 nan 0.000 0.436 575 G N 4.250 112.752 108.800 -0.498 0.000 2.341 575 G HA2 -0.140 3.822 3.960 0.004 0.000 0.292 575 G HA3 -0.140 3.822 3.960 0.004 0.000 0.292 575 G C 1.030 175.951 174.900 0.036 0.000 1.021 575 G CA 0.806 45.824 45.100 -0.136 0.000 0.905 575 G HN 1.514 nan 8.290 nan 0.000 0.508 576 G N -1.915 106.866 108.800 -0.032 0.000 2.268 576 G HA2 -0.246 3.716 3.960 0.004 0.000 0.240 576 G HA3 -0.246 3.716 3.960 0.004 0.000 0.240 576 G C 0.581 175.430 174.900 -0.084 0.000 1.010 576 G CA 0.470 45.563 45.100 -0.011 0.000 0.618 576 G HN 1.323 nan 8.290 nan 0.000 0.516 577 L N 1.059 122.176 121.223 -0.176 0.000 2.417 577 L HA 0.517 4.860 4.340 0.004 0.000 0.268 577 L C 0.365 177.017 176.870 -0.364 0.000 1.158 577 L CA -0.232 54.398 54.840 -0.350 0.000 0.819 577 L CB 0.789 42.520 42.059 -0.547 0.000 1.112 577 L HN 0.203 nan 8.230 nan 0.000 0.458 578 E N 2.708 122.644 120.200 -0.439 0.000 2.129 578 E HA 0.325 4.678 4.350 0.004 0.000 0.268 578 E C -1.416 174.919 176.600 -0.441 0.000 0.900 578 E CA -0.345 55.871 56.400 -0.307 0.000 0.755 578 E CB 1.361 30.968 29.700 -0.156 0.000 1.117 578 E HN 0.289 nan 8.360 nan 0.000 0.410 579 F N 2.074 121.998 119.950 -0.043 0.000 2.309 579 F HA 0.079 4.609 4.527 0.004 0.000 0.366 579 F C 1.574 177.410 175.800 0.061 0.000 1.104 579 F CA -0.447 57.551 58.000 -0.004 0.000 1.179 579 F CB 0.963 39.946 39.000 -0.028 0.000 1.437 579 F HN 0.423 nan 8.300 nan 0.000 0.528 580 S N 1.211 117.016 115.700 0.175 0.000 2.481 580 S HA 0.161 4.634 4.470 0.004 0.000 0.231 580 S C 0.850 175.575 174.600 0.208 0.000 0.996 580 S CA 0.303 58.599 58.200 0.160 0.000 0.942 580 S CB 0.027 63.294 63.200 0.112 0.000 0.768 580 S HN 0.468 nan 8.310 nan 0.000 0.520 581 A N 0.985 123.981 122.820 0.294 0.000 2.409 581 A HA 0.593 4.916 4.320 0.004 0.000 0.300 581 A C -0.059 177.772 177.584 0.412 0.000 1.273 581 A CA -0.635 51.613 52.037 0.351 0.000 0.774 581 A CB 0.213 19.451 19.000 0.397 0.000 1.144 581 A HN 1.004 nan 8.150 nan 0.000 0.472 582 C N 0.799 120.287 119.300 0.313 0.000 3.235 582 C HA 0.450 4.912 4.460 0.004 0.000 0.198 582 C C -2.779 172.354 174.990 0.238 0.000 1.527 582 C CA -1.839 57.337 59.018 0.263 0.000 1.167 582 C CB -0.252 27.678 27.740 0.317 0.000 1.938 582 C HN 0.569 nan 8.230 nan 0.000 0.593 583 P HA 0.222 nan 4.420 nan 0.000 0.261 583 P C -0.580 176.754 177.300 0.055 0.000 1.183 583 P CA 1.129 64.198 63.100 -0.052 0.000 0.761 583 P CB 0.247 31.898 31.700 -0.082 0.000 0.785 584 F N 0.359 120.257 119.950 -0.087 0.000 2.576 584 F HA 0.767 5.296 4.527 0.004 0.000 0.313 584 F C -0.551 175.166 175.800 -0.139 0.000 1.078 584 F CA -1.253 56.697 58.000 -0.083 0.000 0.921 584 F CB 1.638 40.458 39.000 -0.299 0.000 1.232 584 F HN 0.363 nan 8.300 nan 0.000 0.459 585 S N 0.485 116.276 115.700 0.152 0.000 2.588 585 S HA 0.967 5.439 4.470 0.004 0.000 0.275 585 S C -0.634 173.927 174.600 -0.064 0.000 1.130 585 S CA -0.200 58.018 58.200 0.030 0.000 0.855 585 S CB 1.563 64.851 63.200 0.146 0.000 1.116 585 S HN 1.413 nan 8.310 nan 0.000 0.472 586 G N -0.117 108.603 108.800 -0.133 0.000 3.324 586 G HA2 0.720 4.682 3.960 0.004 0.000 0.188 586 G HA3 0.720 4.682 3.960 0.004 0.000 0.188 586 G C -1.591 173.326 174.900 0.028 0.000 1.384 586 G CA -0.254 44.699 45.100 -0.246 0.000 0.841 586 G HN 1.171 nan 8.290 nan 0.000 0.758 587 W N -1.428 119.872 121.300 0.000 0.000 3.137 587 W HA 0.776 5.438 4.660 0.004 0.000 0.324 587 W C -1.631 174.891 176.519 0.006 0.000 1.253 587 W CA -2.213 55.153 57.345 0.035 0.000 1.183 587 W CB 0.342 29.867 29.460 0.108 0.000 1.424 587 W HN 0.452 nan 8.180 nan 0.000 0.566 588 Y N 2.857 123.351 120.300 0.323 0.000 2.411 588 Y HA 0.221 4.773 4.550 0.004 0.000 0.333 588 Y C 1.013 176.977 175.900 0.106 0.000 1.186 588 Y CA -0.293 57.877 58.100 0.117 0.000 1.381 588 Y CB 1.053 39.486 38.460 -0.045 0.000 1.273 588 Y HN 0.439 nan 8.280 nan 0.000 0.546 589 M N 2.801 122.542 119.600 0.235 0.000 2.209 589 M HA 0.321 4.803 4.480 0.004 0.000 0.355 589 M C 1.169 177.476 176.300 0.013 0.000 1.171 589 M CA -0.031 55.345 55.300 0.127 0.000 1.069 589 M CB 1.228 33.877 32.600 0.081 0.000 1.622 589 M HN 0.892 nan 8.290 nan 0.000 0.459 590 G N 1.687 110.452 108.800 -0.059 0.000 2.547 590 G HA2 -0.336 3.627 3.960 0.004 0.000 0.221 590 G HA3 -0.336 3.627 3.960 0.004 0.000 0.221 590 G C 1.157 175.909 174.900 -0.248 0.000 1.140 590 G CA 1.862 46.843 45.100 -0.197 0.000 0.760 590 G HN 0.893 nan 8.290 nan 0.000 0.583 591 T N -0.966 113.475 114.554 -0.188 0.000 2.929 591 T HA -0.018 4.335 4.350 0.004 0.000 0.271 591 T C 1.925 176.471 174.700 -0.257 0.000 1.085 591 T CA 1.617 63.564 62.100 -0.255 0.000 1.125 591 T CB -0.265 68.417 68.868 -0.310 0.000 0.874 591 T HN 0.555 nan 8.240 nan 0.000 0.494 592 E N 0.908 120.983 120.200 -0.208 0.000 2.077 592 E HA -0.042 4.311 4.350 0.004 0.000 0.193 592 E C 2.054 178.421 176.600 -0.388 0.000 0.989 592 E CA 1.388 57.683 56.400 -0.175 0.000 0.800 592 E CB -0.282 29.457 29.700 0.065 0.000 0.746 592 E HN 0.601 nan 8.360 nan 0.000 0.452 593 I N 0.236 120.408 120.570 -0.663 0.000 2.364 593 I HA -0.042 4.130 4.170 0.004 0.000 0.241 593 I C 2.587 178.137 176.117 -0.945 0.000 1.082 593 I CA 0.895 61.507 61.300 -1.147 0.000 1.401 593 I CB -0.464 36.660 38.000 -1.459 0.000 1.126 593 I HN 0.095 nan 8.210 nan 0.000 0.429 594 G N 0.435 108.885 108.800 -0.584 0.000 2.443 594 G HA2 -0.093 3.869 3.960 0.004 0.000 0.219 594 G HA3 -0.093 3.869 3.960 0.004 0.000 0.219 594 G C 1.532 176.356 174.900 -0.128 0.000 1.131 594 G CA 0.897 45.845 45.100 -0.254 0.000 0.775 594 G HN 0.225 nan 8.290 nan 0.000 0.547 595 V N -0.056 119.740 119.914 -0.197 0.000 2.602 595 V HA 0.108 4.231 4.120 0.004 0.000 0.235 595 V C 2.701 178.726 176.094 -0.114 0.000 1.087 595 V CA 0.654 62.873 62.300 -0.136 0.000 1.117 595 V CB -0.232 31.482 31.823 -0.183 0.000 0.820 595 V HN 0.082 nan 8.190 nan 0.000 0.490 596 R N 0.927 121.329 120.500 -0.162 0.000 2.056 596 R HA -0.052 4.290 4.340 0.004 0.000 0.227 596 R C 1.935 178.187 176.300 -0.080 0.000 1.149 596 R CA 1.636 57.665 56.100 -0.118 0.000 0.937 596 R CB -1.163 29.056 30.300 -0.135 0.000 0.835 596 R HN 0.480 nan 8.270 nan 0.000 0.430 597 D N 0.021 120.299 120.400 -0.204 0.000 2.178 597 D HA -0.143 4.499 4.640 0.004 0.000 0.201 597 D C 1.976 178.317 176.300 0.069 0.000 0.980 597 D CA 1.235 55.132 54.000 -0.171 0.000 0.842 597 D CB -0.206 40.176 40.800 -0.696 0.000 0.948 597 D HN 0.396 nan 8.370 nan 0.000 0.472 598 Y N -0.546 119.679 120.300 -0.125 0.000 2.389 598 Y HA 0.013 4.565 4.550 0.004 0.000 0.292 598 Y C 2.199 178.149 175.900 0.083 0.000 1.117 598 Y CA 0.135 58.240 58.100 0.008 0.000 1.195 598 Y CB 0.413 38.841 38.460 -0.054 0.000 1.076 598 Y HN -0.002 nan 8.280 nan 0.000 0.548 599 C N -0.564 118.849 119.300 0.188 0.000 2.926 599 C HA 0.147 4.610 4.460 0.004 0.000 0.272 599 C C 0.233 175.268 174.990 0.075 0.000 1.249 599 C CA -0.683 58.408 59.018 0.120 0.000 1.691 599 C CB -0.862 26.922 27.740 0.074 0.000 1.983 599 C HN 0.240 nan 8.230 nan 0.000 0.615 600 D N 1.972 122.412 120.400 0.066 0.000 2.455 600 D HA 0.021 4.664 4.640 0.004 0.000 0.241 600 D C 1.083 177.421 176.300 0.062 0.000 1.138 600 D CA 0.412 54.437 54.000 0.042 0.000 0.877 600 D CB 0.491 41.314 40.800 0.038 0.000 1.187 600 D HN 0.191 nan 8.370 nan 0.000 0.451 601 N N 0.524 119.250 118.700 0.042 0.000 2.205 601 N HA -0.121 4.621 4.740 0.004 0.000 0.186 601 N C 0.919 176.455 175.510 0.045 0.000 1.015 601 N CA 0.741 53.819 53.050 0.046 0.000 0.862 601 N CB 0.055 38.563 38.487 0.035 0.000 0.986 601 N HN 0.170 nan 8.380 nan 0.000 0.429 602 S N 0.277 116.002 115.700 0.041 0.000 2.634 602 S HA 0.194 4.666 4.470 0.004 0.000 0.221 602 S C 0.909 175.534 174.600 0.043 0.000 0.952 602 S CA -0.050 58.172 58.200 0.036 0.000 0.930 602 S CB 0.685 63.906 63.200 0.035 0.000 0.780 602 S HN 0.171 nan 8.310 nan 0.000 0.498 603 R N -0.289 120.252 120.500 0.069 0.000 3.006 603 R HA 0.381 4.724 4.340 0.004 0.000 0.150 603 R C 0.757 177.101 176.300 0.074 0.000 1.285 603 R CA -0.595 55.570 56.100 0.108 0.000 0.813 603 R CB -1.010 29.414 30.300 0.207 0.000 1.582 603 R HN 0.142 nan 8.270 nan 0.000 0.441 604 Y N 1.515 121.928 120.300 0.189 0.000 2.421 604 Y HA -0.125 4.427 4.550 0.004 0.000 0.292 604 Y C 0.647 176.614 175.900 0.113 0.000 1.136 604 Y CA 1.194 59.398 58.100 0.174 0.000 1.255 604 Y CB -0.372 38.252 38.460 0.274 0.000 0.991 604 Y HN 0.514 nan 8.280 nan 0.000 0.552 605 N N 0.555 119.390 118.700 0.226 0.000 2.650 605 N HA -0.226 4.516 4.740 0.004 0.000 0.272 605 N C 0.209 175.806 175.510 0.146 0.000 1.058 605 N CA 0.805 53.945 53.050 0.150 0.000 0.765 605 N CB -1.211 37.334 38.487 0.097 0.000 0.902 605 N HN 0.648 nan 8.380 nan 0.000 0.551 606 I N -2.338 118.324 120.570 0.154 0.000 3.956 606 I HA 0.145 4.318 4.170 0.004 0.000 0.333 606 I C 1.526 177.721 176.117 0.131 0.000 1.302 606 I CA -0.502 60.864 61.300 0.110 0.000 1.122 606 I CB -0.075 37.947 38.000 0.035 0.000 1.013 606 I HN 0.214 nan 8.210 nan 0.000 0.405 607 L N 1.258 122.578 121.223 0.160 0.000 1.990 607 L HA -0.208 4.135 4.340 0.004 0.000 0.213 607 L C 2.685 179.742 176.870 0.313 0.000 1.072 607 L CA 1.958 56.925 54.840 0.213 0.000 0.755 607 L CB -0.500 41.653 42.059 0.156 0.000 0.889 607 L HN 0.399 nan 8.230 nan 0.000 0.432 608 E N -0.254 120.119 120.200 0.288 0.000 2.012 608 E HA -0.316 4.036 4.350 0.004 0.000 0.197 608 E C 2.004 178.644 176.600 0.068 0.000 1.007 608 E CA 1.592 58.116 56.400 0.205 0.000 0.816 608 E CB -0.235 29.532 29.700 0.111 0.000 0.762 608 E HN 0.463 nan 8.360 nan 0.000 0.451 609 E N 0.815 121.037 120.200 0.037 0.000 2.147 609 E HA -0.224 4.129 4.350 0.004 0.000 0.199 609 E C 2.096 178.671 176.600 -0.042 0.000 1.005 609 E CA 1.527 57.912 56.400 -0.025 0.000 0.810 609 E CB 0.102 29.792 29.700 -0.016 0.000 0.736 609 E HN 0.044 nan 8.360 nan 0.000 0.460 610 V N 0.905 120.851 119.914 0.053 0.000 2.323 610 V HA -0.188 3.934 4.120 0.004 0.000 0.244 610 V C 2.481 178.636 176.094 0.101 0.000 1.041 610 V CA 1.613 63.994 62.300 0.135 0.000 1.025 610 V CB -0.728 31.258 31.823 0.272 0.000 0.656 610 V HN 0.469 nan 8.190 nan 0.000 0.451 611 A N -0.152 122.758 122.820 0.150 0.000 1.940 611 A HA -0.264 4.059 4.320 0.004 0.000 0.219 611 A C 2.285 179.819 177.584 -0.083 0.000 1.176 611 A CA 2.092 54.213 52.037 0.139 0.000 0.631 611 A CB -0.446 18.748 19.000 0.324 0.000 0.814 611 A HN 0.546 nan 8.150 nan 0.000 0.446 612 K N -0.325 119.978 120.400 -0.163 0.000 2.009 612 K HA -0.140 4.183 4.320 0.004 0.000 0.210 612 K C 1.939 178.328 176.600 -0.351 0.000 1.049 612 K CA 1.465 57.605 56.287 -0.246 0.000 0.929 612 K CB -0.165 32.202 32.500 -0.222 0.000 0.714 612 K HN 0.207 nan 8.250 nan 0.000 0.440 613 K N 0.510 120.598 120.400 -0.520 0.000 2.211 613 K HA -0.100 4.223 4.320 0.004 0.000 0.204 613 K C 1.828 177.860 176.600 -0.947 0.000 1.047 613 K CA 1.345 57.039 56.287 -0.988 0.000 0.935 613 K CB -0.127 31.307 32.500 -1.778 0.000 0.728 613 K HN 0.312 nan 8.250 nan 0.000 0.452 614 M N 0.078 119.370 119.600 -0.512 0.000 2.556 614 M HA -0.033 4.450 4.480 0.004 0.000 0.245 614 M C -0.327 175.857 176.300 -0.192 0.000 1.128 614 M CA 0.118 55.259 55.300 -0.266 0.000 1.069 614 M CB -0.243 32.343 32.600 -0.023 0.000 1.469 614 M HN 0.023 nan 8.290 nan 0.000 0.494 615 D N 1.984 122.246 120.400 -0.229 0.000 2.735 615 D HA -0.161 4.481 4.640 0.004 0.000 0.235 615 D C -1.008 175.228 176.300 -0.107 0.000 1.175 615 D CA 0.414 54.309 54.000 -0.175 0.000 0.683 615 D CB -0.714 39.988 40.800 -0.164 0.000 1.008 615 D HN 0.300 nan 8.370 nan 0.000 0.416 616 L N 0.277 121.448 121.223 -0.088 0.000 2.399 616 L HA 0.366 4.708 4.340 0.004 0.000 0.265 616 L C 0.974 177.786 176.870 -0.097 0.000 1.089 616 L CA -0.889 53.940 54.840 -0.019 0.000 0.802 616 L CB 0.696 42.818 42.059 0.106 0.000 1.180 616 L HN 0.082 nan 8.230 nan 0.000 0.454 617 D N 2.041 122.417 120.400 -0.041 0.000 2.383 617 D HA 0.119 4.762 4.640 0.004 0.000 0.245 617 D C 0.365 176.545 176.300 -0.200 0.000 1.263 617 D CA 0.220 54.169 54.000 -0.086 0.000 0.936 617 D CB 0.750 41.546 40.800 -0.008 0.000 1.053 617 D HN 0.362 nan 8.370 nan 0.000 0.507 618 M N 2.740 122.065 119.600 -0.458 0.000 2.505 618 M HA 0.152 4.635 4.480 0.004 0.000 0.230 618 M C 1.654 177.700 176.300 -0.424 0.000 1.153 618 M CA -0.106 54.629 55.300 -0.941 0.000 0.997 618 M CB 0.483 32.356 32.600 -1.212 0.000 1.606 618 M HN 0.148 nan 8.290 nan 0.000 0.481 619 R N 1.814 122.201 120.500 -0.188 0.000 2.115 619 R HA 0.003 4.346 4.340 0.004 0.000 0.226 619 R C 0.302 176.613 176.300 0.019 0.000 1.100 619 R CA 0.875 56.930 56.100 -0.075 0.000 0.980 619 R CB 0.025 30.293 30.300 -0.053 0.000 0.875 619 R HN 0.349 nan 8.270 nan 0.000 0.445 620 K N -0.382 120.069 120.400 0.084 0.000 2.468 620 K HA 0.228 4.551 4.320 0.004 0.000 0.252 620 K C 0.353 177.109 176.600 0.260 0.000 0.932 620 K CA -0.436 55.936 56.287 0.142 0.000 0.794 620 K CB 1.923 34.476 32.500 0.088 0.000 1.241 620 K HN -0.153 nan 8.250 nan 0.000 0.428 621 T N -1.503 113.194 114.554 0.238 0.000 2.803 621 T HA -0.228 4.125 4.350 0.004 0.000 0.269 621 T C 1.794 176.555 174.700 0.102 0.000 1.052 621 T CA 1.761 63.969 62.100 0.180 0.000 1.136 621 T CB -0.589 68.322 68.868 0.071 0.000 0.864 621 T HN 0.670 nan 8.240 nan 0.000 0.467 622 S N 2.035 117.792 115.700 0.095 0.000 2.537 622 S HA -0.084 4.388 4.470 0.004 0.000 0.240 622 S C 2.074 176.722 174.600 0.081 0.000 0.981 622 S CA 0.873 59.112 58.200 0.065 0.000 0.948 622 S CB -0.917 62.315 63.200 0.053 0.000 0.759 622 S HN 0.808 nan 8.310 nan 0.000 0.531 623 S N 1.575 117.358 115.700 0.138 0.000 2.527 623 S HA 0.248 4.721 4.470 0.004 0.000 0.222 623 S C 0.927 175.609 174.600 0.138 0.000 0.985 623 S CA 0.135 58.425 58.200 0.149 0.000 0.921 623 S CB -0.934 62.388 63.200 0.204 0.000 0.772 623 S HN 0.615 nan 8.310 nan 0.000 0.529 624 L N 1.054 122.327 121.223 0.083 0.000 3.717 624 L HA -0.167 4.175 4.340 0.004 0.000 0.414 624 L C 1.561 178.438 176.870 0.013 0.000 1.228 624 L CA 0.665 55.495 54.840 -0.017 0.000 0.918 624 L CB -2.436 39.625 42.059 0.004 0.000 1.865 624 L HN 0.745 nan 8.230 nan 0.000 0.922 625 W N -0.101 121.217 121.300 0.030 0.000 2.402 625 W HA -0.107 4.555 4.660 0.004 0.000 0.286 625 W C 1.710 178.257 176.519 0.046 0.000 1.221 625 W CA 1.187 58.554 57.345 0.036 0.000 1.257 625 W CB -0.637 28.837 29.460 0.022 0.000 1.120 625 W HN 0.268 nan 8.180 nan 0.000 0.551 626 K N 1.067 120.955 120.400 -0.853 0.000 2.057 626 K HA -0.156 4.167 4.320 0.004 0.000 0.206 626 K C 1.521 177.969 176.600 -0.252 0.000 1.050 626 K CA 2.317 58.156 56.287 -0.747 0.000 0.935 626 K CB -0.318 31.590 32.500 -0.987 0.000 0.715 626 K HN 0.032 nan 8.250 nan 0.000 0.439 627 D N 0.688 120.968 120.400 -0.200 0.000 2.117 627 D HA -0.152 4.490 4.640 0.004 0.000 0.197 627 D C 1.987 178.292 176.300 0.009 0.000 0.987 627 D CA 1.096 55.048 54.000 -0.080 0.000 0.829 627 D CB -0.020 40.741 40.800 -0.065 0.000 0.961 627 D HN 0.204 nan 8.370 nan 0.000 0.460 628 Q N 0.159 119.992 119.800 0.056 0.000 2.046 628 Q HA -0.074 4.269 4.340 0.004 0.000 0.200 628 Q C 2.328 178.433 176.000 0.175 0.000 0.975 628 Q CA 1.306 57.184 55.803 0.126 0.000 0.836 628 Q CB -0.196 28.639 28.738 0.161 0.000 0.896 628 Q HN 0.305 nan 8.270 nan 0.000 0.428 629 A N 0.919 123.860 122.820 0.201 0.000 1.933 629 A HA -0.183 4.139 4.320 0.004 0.000 0.218 629 A C 2.048 179.761 177.584 0.216 0.000 1.175 629 A CA 1.109 53.302 52.037 0.260 0.000 0.628 629 A CB -0.599 18.578 19.000 0.295 0.000 0.814 629 A HN 0.340 nan 8.150 nan 0.000 0.444 630 L N -0.023 121.273 121.223 0.122 0.000 2.042 630 L HA -0.130 4.213 4.340 0.004 0.000 0.210 630 L C 2.404 179.324 176.870 0.085 0.000 1.076 630 L CA 1.989 56.878 54.840 0.081 0.000 0.749 630 L CB -0.540 41.521 42.059 0.004 0.000 0.893 630 L HN 0.166 nan 8.230 nan 0.000 0.432 631 V N -0.273 119.693 119.914 0.087 0.000 2.295 631 V HA -0.230 3.892 4.120 0.004 0.000 0.246 631 V C 2.648 178.803 176.094 0.101 0.000 1.049 631 V CA 1.761 64.110 62.300 0.081 0.000 1.024 631 V CB -0.738 31.136 31.823 0.084 0.000 0.648 631 V HN 0.442 nan 8.190 nan 0.000 0.447 632 E N 0.093 120.399 120.200 0.176 0.000 2.085 632 E HA -0.196 4.157 4.350 0.004 0.000 0.194 632 E C 2.147 178.847 176.600 0.166 0.000 0.994 632 E CA 1.483 58.026 56.400 0.238 0.000 0.801 632 E CB -0.380 29.565 29.700 0.409 0.000 0.743 632 E HN 0.587 nan 8.360 nan 0.000 0.453 633 I N 1.165 121.869 120.570 0.224 0.000 2.226 633 I HA -0.297 3.876 4.170 0.004 0.000 0.245 633 I C 1.757 177.913 176.117 0.066 0.000 1.100 633 I CA 1.217 62.656 61.300 0.231 0.000 1.374 633 I CB -0.322 37.883 38.000 0.343 0.000 1.057 633 I HN 0.061 nan 8.210 nan 0.000 0.413 634 N N 0.722 119.443 118.700 0.035 0.000 2.309 634 N HA -0.065 4.678 4.740 0.004 0.000 0.182 634 N C 1.848 177.319 175.510 -0.065 0.000 1.018 634 N CA 0.928 53.959 53.050 -0.031 0.000 0.876 634 N CB -0.073 38.392 38.487 -0.037 0.000 0.972 634 N HN 0.295 nan 8.380 nan 0.000 0.434 635 I N 0.378 120.893 120.570 -0.092 0.000 2.252 635 I HA -0.229 3.944 4.170 0.004 0.000 0.245 635 I C 2.233 178.185 176.117 -0.275 0.000 1.102 635 I CA 0.715 61.903 61.300 -0.187 0.000 1.385 635 I CB -0.247 37.590 38.000 -0.272 0.000 1.064 635 I HN 0.173 nan 8.210 nan 0.000 0.414 636 A N 0.349 122.952 122.820 -0.360 0.000 1.902 636 A HA -0.157 4.165 4.320 0.004 0.000 0.217 636 A C 2.408 179.925 177.584 -0.112 0.000 1.181 636 A CA 1.700 53.492 52.037 -0.409 0.000 0.623 636 A CB -0.912 17.548 19.000 -0.900 0.000 0.818 636 A HN 0.240 nan 8.150 nan 0.000 0.443 637 V N 0.027 119.900 119.914 -0.069 0.000 2.261 637 V HA -0.263 3.859 4.120 0.004 0.000 0.246 637 V C 2.590 178.656 176.094 -0.047 0.000 1.047 637 V CA 2.030 64.306 62.300 -0.041 0.000 1.015 637 V CB -0.802 30.904 31.823 -0.193 0.000 0.642 637 V HN 0.569 nan 8.190 nan 0.000 0.446 638 L N -1.302 119.875 121.223 -0.077 0.000 2.017 638 L HA -0.231 4.112 4.340 0.004 0.000 0.208 638 L C 2.513 179.413 176.870 0.051 0.000 1.073 638 L CA 2.171 56.989 54.840 -0.036 0.000 0.745 638 L CB -0.782 41.259 42.059 -0.030 0.000 0.894 638 L HN 0.412 nan 8.230 nan 0.000 0.432 639 Y N 0.699 120.941 120.300 -0.097 0.000 2.128 639 Y HA -0.312 4.241 4.550 0.004 0.000 0.284 639 Y C 2.767 178.651 175.900 -0.027 0.000 1.154 639 Y CA 1.814 59.852 58.100 -0.102 0.000 1.149 639 Y CB -0.380 37.949 38.460 -0.219 0.000 0.976 639 Y HN 0.095 nan 8.280 nan 0.000 0.505 640 S N 0.051 115.715 115.700 -0.061 0.000 2.356 640 S HA -0.164 4.308 4.470 0.004 0.000 0.223 640 S C 1.798 176.382 174.600 -0.026 0.000 1.032 640 S CA 1.466 59.612 58.200 -0.090 0.000 1.005 640 S CB -0.759 62.502 63.200 0.102 0.000 0.867 640 S HN 0.420 nan 8.310 nan 0.000 0.449 641 F N 2.089 121.970 119.950 -0.115 0.000 2.146 641 F HA -0.074 4.456 4.527 0.004 0.000 0.298 641 F C 2.661 178.396 175.800 -0.108 0.000 1.096 641 F CA 1.005 58.959 58.000 -0.077 0.000 1.275 641 F CB -0.755 38.224 39.000 -0.036 0.000 1.008 641 F HN 0.220 nan 8.300 nan 0.000 0.480 642 Q N -0.720 119.116 119.800 0.060 0.000 2.084 642 Q HA -0.152 4.190 4.340 0.004 0.000 0.202 642 Q C 2.310 178.238 176.000 -0.120 0.000 0.978 642 Q CA 1.792 57.576 55.803 -0.032 0.000 0.844 642 Q CB -0.443 28.274 28.738 -0.034 0.000 0.898 642 Q HN 0.266 nan 8.270 nan 0.000 0.426 643 S N 1.109 116.666 115.700 -0.239 0.000 2.402 643 S HA -0.105 4.367 4.470 0.004 0.000 0.229 643 S C 0.957 175.445 174.600 -0.187 0.000 1.021 643 S CA 1.146 59.175 58.200 -0.284 0.000 0.974 643 S CB -0.051 62.836 63.200 -0.522 0.000 0.800 643 S HN 0.306 nan 8.310 nan 0.000 0.484 644 D N 0.665 120.962 120.400 -0.173 0.000 2.339 644 D HA 0.156 4.799 4.640 0.004 0.000 0.217 644 D C -0.020 176.206 176.300 -0.123 0.000 1.050 644 D CA 0.119 54.029 54.000 -0.150 0.000 0.856 644 D CB -0.051 40.636 40.800 -0.189 0.000 0.922 644 D HN 0.278 nan 8.370 nan 0.000 0.518 645 K N -0.470 119.869 120.400 -0.102 0.000 3.150 645 K HA -0.137 4.186 4.320 0.004 0.000 0.267 645 K C -0.879 175.677 176.600 -0.073 0.000 1.028 645 K CA 0.096 56.336 56.287 -0.078 0.000 0.753 645 K CB -1.579 30.877 32.500 -0.073 0.000 1.288 645 K HN 0.008 nan 8.250 nan 0.000 0.473 646 V N 1.384 121.261 119.914 -0.061 0.000 2.384 646 V HA 0.133 4.256 4.120 0.004 0.000 0.287 646 V C 0.768 176.921 176.094 0.098 0.000 1.020 646 V CA -0.710 61.573 62.300 -0.028 0.000 0.850 646 V CB 1.815 33.524 31.823 -0.190 0.000 0.987 646 V HN 0.273 nan 8.190 nan 0.000 0.436 647 T N 6.511 121.080 114.554 0.024 0.000 2.923 647 T HA 0.353 4.705 4.350 0.004 0.000 0.304 647 T C -0.208 174.548 174.700 0.093 0.000 1.044 647 T CA 0.966 63.012 62.100 -0.090 0.000 1.141 647 T CB 0.114 68.765 68.868 -0.361 0.000 1.023 647 T HN 0.611 nan 8.240 nan 0.000 0.533 648 I N 1.963 122.533 120.570 0.000 0.000 2.842 648 I HA 0.577 4.749 4.170 0.004 0.000 0.296 648 I C -1.711 174.445 176.117 0.065 0.000 1.538 648 I CA -0.893 60.474 61.300 0.112 0.000 0.994 648 I CB 1.762 39.786 38.000 0.040 0.000 1.372 648 I HN 0.483 nan 8.210 nan 0.000 0.478 649 V N 4.767 124.774 119.914 0.156 0.000 2.789 649 V HA 0.537 4.660 4.120 0.004 0.000 0.311 649 V C -1.241 174.909 176.094 0.093 0.000 1.073 649 V CA -0.211 62.172 62.300 0.140 0.000 0.921 649 V CB 2.298 34.280 31.823 0.264 0.000 1.009 649 V HN 0.888 nan 8.190 nan 0.000 0.426 650 D N 3.501 123.935 120.400 0.056 0.000 2.354 650 D HA 0.247 4.890 4.640 0.004 0.000 0.247 650 D C 1.216 177.525 176.300 0.014 0.000 1.138 650 D CA 0.059 54.080 54.000 0.035 0.000 0.958 650 D CB 0.526 41.312 40.800 -0.024 0.000 1.144 650 D HN 0.738 nan 8.370 nan 0.000 0.458 651 H N -0.239 118.758 119.070 -0.121 0.000 2.456 651 H HA -0.137 4.421 4.556 0.004 0.000 0.296 651 H C 1.020 176.251 175.328 -0.162 0.000 1.079 651 H CA 1.314 57.260 56.048 -0.170 0.000 1.322 651 H CB -0.623 28.982 29.762 -0.263 0.000 1.388 651 H HN 0.512 nan 8.280 nan 0.000 0.538 652 H N 1.237 120.102 119.070 -0.342 0.000 2.307 652 H HA 0.008 4.567 4.556 0.004 0.000 0.303 652 H C 2.410 177.713 175.328 -0.042 0.000 1.073 652 H CA 1.471 57.413 56.048 -0.178 0.000 1.338 652 H CB -0.034 29.592 29.762 -0.227 0.000 1.389 652 H HN 0.338 nan 8.280 nan 0.000 0.503 653 S N 0.927 116.680 115.700 0.088 0.000 2.356 653 S HA -0.131 4.341 4.470 0.004 0.000 0.223 653 S C 2.480 177.149 174.600 0.116 0.000 1.032 653 S CA 0.972 59.227 58.200 0.092 0.000 1.005 653 S CB -0.374 62.873 63.200 0.077 0.000 0.867 653 S HN 0.532 nan 8.310 nan 0.000 0.449 654 A N 1.743 124.630 122.820 0.113 0.000 1.908 654 A HA -0.154 4.168 4.320 0.004 0.000 0.218 654 A C 2.462 180.143 177.584 0.160 0.000 1.181 654 A CA 2.236 54.358 52.037 0.141 0.000 0.627 654 A CB -1.400 17.672 19.000 0.120 0.000 0.818 654 A HN 0.657 nan 8.150 nan 0.000 0.445 655 T N -2.454 112.181 114.554 0.134 0.000 2.896 655 T HA -0.076 4.276 4.350 0.004 0.000 0.263 655 T C 1.752 176.585 174.700 0.221 0.000 1.050 655 T CA 1.309 63.513 62.100 0.174 0.000 1.140 655 T CB -0.277 68.660 68.868 0.116 0.000 0.877 655 T HN 0.608 nan 8.240 nan 0.000 0.457 656 E N 1.119 121.421 120.200 0.170 0.000 2.077 656 E HA -0.128 4.225 4.350 0.004 0.000 0.193 656 E C 2.303 178.993 176.600 0.151 0.000 0.989 656 E CA 1.218 57.707 56.400 0.148 0.000 0.800 656 E CB -0.211 29.557 29.700 0.113 0.000 0.746 656 E HN 0.502 nan 8.360 nan 0.000 0.452 657 S N 0.052 115.851 115.700 0.165 0.000 2.383 657 S HA -0.130 4.343 4.470 0.004 0.000 0.227 657 S C 1.449 176.175 174.600 0.210 0.000 1.026 657 S CA 0.936 59.235 58.200 0.165 0.000 0.981 657 S CB -0.389 62.909 63.200 0.165 0.000 0.818 657 S HN 0.385 nan 8.310 nan 0.000 0.472 658 F N 2.474 122.495 119.950 0.119 0.000 2.134 658 F HA -0.100 4.429 4.527 0.004 0.000 0.299 658 F C 1.823 177.721 175.800 0.165 0.000 1.097 658 F CA 1.056 59.147 58.000 0.151 0.000 1.264 658 F CB -0.268 38.801 39.000 0.115 0.000 1.001 658 F HN 0.101 nan 8.300 nan 0.000 0.479 659 I N 0.593 121.219 120.570 0.094 0.000 2.226 659 I HA -0.285 3.887 4.170 0.004 0.000 0.245 659 I C 2.225 178.300 176.117 -0.069 0.000 1.100 659 I CA 1.506 62.799 61.300 -0.012 0.000 1.374 659 I CB -1.239 36.820 38.000 0.099 0.000 1.057 659 I HN 0.226 nan 8.210 nan 0.000 0.413 660 K N -0.400 120.001 120.400 0.001 0.000 2.057 660 K HA -0.231 4.091 4.320 0.004 0.000 0.206 660 K C 2.187 178.777 176.600 -0.017 0.000 1.050 660 K CA 1.437 57.727 56.287 0.005 0.000 0.935 660 K CB -0.381 32.147 32.500 0.046 0.000 0.715 660 K HN 0.320 nan 8.250 nan 0.000 0.439 661 H N 1.069 120.075 119.070 -0.106 0.000 2.321 661 H HA -0.072 4.486 4.556 0.004 0.000 0.300 661 H C 2.044 177.256 175.328 -0.193 0.000 1.087 661 H CA 2.022 57.998 56.048 -0.121 0.000 1.319 661 H CB -0.064 29.629 29.762 -0.115 0.000 1.379 661 H HN 0.074 nan 8.280 nan 0.000 0.501 662 M N 0.170 119.458 119.600 -0.519 0.000 2.086 662 M HA -0.176 4.306 4.480 0.004 0.000 0.261 662 M C 1.892 178.114 176.300 -0.131 0.000 1.067 662 M CA 2.179 57.201 55.300 -0.462 0.000 1.116 662 M CB -0.031 32.257 32.600 -0.520 0.000 1.348 662 M HN 0.468 nan 8.290 nan 0.000 0.407 663 E N -0.007 120.116 120.200 -0.127 0.000 2.077 663 E HA -0.230 4.122 4.350 0.004 0.000 0.193 663 E C 1.785 178.375 176.600 -0.016 0.000 0.989 663 E CA 1.452 57.815 56.400 -0.063 0.000 0.800 663 E CB -0.572 29.082 29.700 -0.077 0.000 0.746 663 E HN 0.684 nan 8.360 nan 0.000 0.452 664 N N 0.767 119.428 118.700 -0.066 0.000 2.069 664 N HA -0.218 4.525 4.740 0.004 0.000 0.191 664 N C 1.739 177.211 175.510 -0.063 0.000 1.031 664 N CA 0.980 54.001 53.050 -0.048 0.000 0.852 664 N CB 0.153 38.617 38.487 -0.038 0.000 1.018 664 N HN 0.117 nan 8.380 nan 0.000 0.423 665 E N -0.049 120.047 120.200 -0.173 0.000 2.110 665 E HA -0.176 4.177 4.350 0.004 0.000 0.193 665 E C 1.765 178.303 176.600 -0.102 0.000 0.988 665 E CA 0.867 57.145 56.400 -0.202 0.000 0.804 665 E CB -0.383 29.070 29.700 -0.412 0.000 0.745 665 E HN 0.554 nan 8.360 nan 0.000 0.458 666 Y N 1.087 121.311 120.300 -0.126 0.000 2.181 666 Y HA -0.174 4.379 4.550 0.005 0.000 0.288 666 Y C 2.635 178.514 175.900 -0.034 0.000 1.146 666 Y CA 1.538 59.604 58.100 -0.057 0.000 1.164 666 Y CB -0.093 38.341 38.460 -0.043 0.000 0.982 666 Y HN -0.048 nan 8.280 nan 0.000 0.515 667 R N -0.816 119.754 120.500 0.116 0.000 2.066 667 R HA -0.150 4.193 4.340 0.004 0.000 0.232 667 R C 2.493 178.810 176.300 0.028 0.000 1.131 667 R CA 1.759 57.896 56.100 0.062 0.000 0.955 667 R CB -0.965 29.358 30.300 0.038 0.000 0.851 667 R HN 0.572 nan 8.270 nan 0.000 0.432 668 C N -1.302 118.003 119.300 0.009 0.000 2.504 668 C HA 0.271 4.734 4.460 0.004 0.000 0.279 668 C C 2.248 177.229 174.990 -0.016 0.000 1.358 668 C CA 0.000 59.020 59.018 0.003 0.000 1.747 668 C CB -0.263 27.487 27.740 0.016 0.000 2.037 668 C HN 0.341 nan 8.230 nan 0.000 0.503 669 R N 0.364 120.835 120.500 -0.048 0.000 2.344 669 R HA 0.308 4.650 4.340 0.004 0.000 0.209 669 R C 1.546 177.789 176.300 -0.094 0.000 0.886 669 R CA 0.877 56.932 56.100 -0.075 0.000 1.040 669 R CB 0.276 30.505 30.300 -0.119 0.000 1.114 669 R HN 0.692 nan 8.270 nan 0.000 0.547 670 G N -0.092 108.653 108.800 -0.092 0.000 2.132 670 G HA2 -0.148 3.815 3.960 0.004 0.000 0.228 670 G HA3 -0.148 3.815 3.960 0.004 0.000 0.228 670 G C 0.082 174.843 174.900 -0.231 0.000 1.000 670 G CA 0.064 45.110 45.100 -0.089 0.000 0.693 670 G HN 0.791 nan 8.290 nan 0.000 0.515 671 G N -2.472 106.045 108.800 -0.472 0.000 2.336 671 G HA2 0.536 4.499 3.960 0.004 0.000 0.300 671 G HA3 0.536 4.499 3.960 0.004 0.000 0.300 671 G C -0.803 173.723 174.900 -0.624 0.000 1.375 671 G CA 0.380 44.998 45.100 -0.804 0.000 0.885 671 G HN 1.855 nan 8.290 nan 0.000 0.599 672 C N 2.333 121.316 119.300 -0.529 0.000 3.226 672 C HA 0.560 5.023 4.460 0.004 0.000 0.365 672 C C -2.501 172.362 174.990 -0.211 0.000 1.027 672 C CA -1.060 57.795 59.018 -0.273 0.000 1.319 672 C CB 0.451 28.077 27.740 -0.191 0.000 1.718 672 C HN 0.705 nan 8.230 nan 0.000 0.554 673 P HA 0.341 nan 4.420 nan 0.000 0.263 673 P C -0.486 176.689 177.300 -0.209 0.000 1.195 673 P CA 0.845 63.532 63.100 -0.689 0.000 0.762 673 P CB 0.912 31.986 31.700 -1.042 0.000 0.799 674 A N 2.837 125.611 122.820 -0.076 0.000 2.455 674 A HA 0.395 4.718 4.320 0.004 0.000 0.300 674 A C -0.893 176.746 177.584 0.093 0.000 1.040 674 A CA -0.597 51.496 52.037 0.095 0.000 0.697 674 A CB 1.265 20.454 19.000 0.315 0.000 1.265 674 A HN 0.451 nan 8.150 nan 0.000 0.407 675 D N 2.031 122.479 120.400 0.079 0.000 2.428 675 D HA 0.119 4.762 4.640 0.004 0.000 0.221 675 D C 0.799 177.234 176.300 0.225 0.000 1.123 675 D CA -0.426 53.655 54.000 0.136 0.000 0.869 675 D CB 0.372 41.213 40.800 0.068 0.000 1.032 675 D HN 0.604 nan 8.370 nan 0.000 0.506 676 W N 3.972 125.316 121.300 0.074 0.000 2.318 676 W HA -0.266 4.397 4.660 0.005 0.000 0.313 676 W C 1.769 178.329 176.519 0.068 0.000 1.221 676 W CA 1.182 58.559 57.345 0.054 0.000 1.266 676 W CB -0.007 29.462 29.460 0.015 0.000 1.150 676 W HN 0.312 nan 8.180 nan 0.000 0.496 677 V N -0.432 119.800 119.914 0.529 0.000 2.380 677 V HA -0.329 3.794 4.120 0.004 0.000 0.251 677 V C 1.602 177.817 176.094 0.202 0.000 1.063 677 V CA 2.153 64.703 62.300 0.416 0.000 1.055 677 V CB -0.981 31.085 31.823 0.406 0.000 0.657 677 V HN 0.314 nan 8.190 nan 0.000 0.455 678 W N -1.276 120.023 121.300 -0.002 0.000 2.588 678 W HA 0.196 4.858 4.660 0.004 0.000 0.277 678 W C 2.227 178.649 176.519 -0.161 0.000 1.221 678 W CA 0.028 57.338 57.345 -0.058 0.000 1.355 678 W CB -0.204 29.245 29.460 -0.019 0.000 1.083 678 W HN 0.077 nan 8.180 nan 0.000 0.581 679 I N 0.078 120.628 120.570 -0.033 0.000 2.226 679 I HA -0.126 4.047 4.170 0.004 0.000 0.245 679 I C 0.738 176.658 176.117 -0.329 0.000 1.100 679 I CA 0.870 62.016 61.300 -0.255 0.000 1.374 679 I CB -1.737 36.038 38.000 -0.375 0.000 1.057 679 I HN -0.408 nan 8.210 nan 0.000 0.413 680 V N 3.902 123.524 119.914 -0.486 0.000 2.485 680 V HA 0.034 4.156 4.120 0.004 0.000 0.287 680 V C -1.854 174.065 176.094 -0.291 0.000 1.022 680 V CA -0.941 61.065 62.300 -0.491 0.000 1.067 680 V CB -0.225 31.075 31.823 -0.872 0.000 0.967 680 V HN 0.144 nan 8.190 nan 0.000 0.479 681 P HA 0.085 nan 4.420 nan 0.000 0.268 681 P C -1.786 175.391 177.300 -0.205 0.000 1.208 681 P CA -0.959 62.021 63.100 -0.200 0.000 0.777 681 P CB 0.055 31.647 31.700 -0.180 0.000 0.875 682 P HA -0.003 nan 4.420 nan 0.000 0.242 682 P C -0.068 177.125 177.300 -0.178 0.000 1.197 682 P CA 1.112 64.098 63.100 -0.191 0.000 0.765 682 P CB -0.029 31.551 31.700 -0.200 0.000 0.936 683 M N -5.054 114.412 119.600 -0.223 0.000 2.569 683 M HA 0.494 4.977 4.480 0.004 0.000 0.279 683 M C -0.329 175.866 176.300 -0.176 0.000 1.253 683 M CA -0.634 54.548 55.300 -0.198 0.000 0.867 683 M CB 1.823 34.277 32.600 -0.244 0.000 1.727 683 M HN -0.366 nan 8.290 nan 0.000 0.467 684 S N 0.415 116.059 115.700 -0.093 0.000 3.477 684 S HA -0.196 4.276 4.470 0.004 0.000 0.357 684 S C 1.133 175.701 174.600 -0.054 0.000 1.083 684 S CA 0.964 59.145 58.200 -0.031 0.000 1.042 684 S CB -2.037 61.213 63.200 0.083 0.000 0.911 684 S HN 1.230 nan 8.310 nan 0.000 0.490 685 G N 2.465 111.207 108.800 -0.097 0.000 2.719 685 G HA2 -0.371 3.592 3.960 0.004 0.000 0.219 685 G HA3 -0.371 3.592 3.960 0.004 0.000 0.219 685 G C 1.494 176.244 174.900 -0.249 0.000 1.234 685 G CA 1.777 46.822 45.100 -0.091 0.000 0.788 685 G HN 1.340 nan 8.290 nan 0.000 0.619 686 S N 0.862 116.122 115.700 -0.734 0.000 2.547 686 S HA -0.010 4.463 4.470 0.004 0.000 0.235 686 S C 2.109 176.651 174.600 -0.097 0.000 0.980 686 S CA 1.150 58.800 58.200 -0.915 0.000 0.941 686 S CB -0.504 61.998 63.200 -1.164 0.000 0.763 686 S HN 0.780 nan 8.310 nan 0.000 0.532 687 I N 0.618 121.183 120.570 -0.008 0.000 3.812 687 I HA 0.251 4.423 4.170 0.004 0.000 0.320 687 I C 0.320 176.564 176.117 0.213 0.000 1.276 687 I CA -0.283 61.095 61.300 0.130 0.000 1.164 687 I CB -0.670 37.407 38.000 0.129 0.000 1.009 687 I HN 0.229 nan 8.210 nan 0.000 0.431 688 T N -1.682 112.987 114.554 0.191 0.000 2.855 688 T HA 0.447 4.799 4.350 0.004 0.000 0.281 688 T C -1.553 173.307 174.700 0.267 0.000 1.007 688 T CA -1.958 60.267 62.100 0.208 0.000 1.009 688 T CB 1.968 70.908 68.868 0.120 0.000 0.983 688 T HN -0.109 nan 8.240 nan 0.000 0.455 689 P HA -0.142 nan 4.420 nan 0.000 0.218 689 P C 1.827 179.320 177.300 0.322 0.000 1.148 689 P CA 1.249 64.542 63.100 0.323 0.000 0.822 689 P CB -0.344 31.491 31.700 0.225 0.000 0.784 690 V N -3.527 116.521 119.914 0.224 0.000 2.568 690 V HA -0.225 3.898 4.120 0.004 0.000 0.253 690 V C 2.404 178.558 176.094 0.100 0.000 1.072 690 V CA 1.431 63.825 62.300 0.156 0.000 1.084 690 V CB -2.316 29.523 31.823 0.027 0.000 0.676 690 V HN -0.105 nan 8.190 nan 0.000 0.469 691 F N 1.709 121.614 119.950 -0.075 0.000 2.161 691 F HA -0.178 4.351 4.527 0.004 0.000 0.300 691 F C 2.517 178.403 175.800 0.142 0.000 1.089 691 F CA 2.313 60.278 58.000 -0.057 0.000 1.282 691 F CB -0.273 38.568 39.000 -0.265 0.000 1.010 691 F HN 0.268 nan 8.300 nan 0.000 0.485 692 H N -1.137 118.251 119.070 0.530 0.000 2.539 692 H HA 0.078 4.636 4.556 0.004 0.000 0.267 692 H C 0.440 176.007 175.328 0.399 0.000 0.982 692 H CA 0.292 56.607 56.048 0.445 0.000 1.146 692 H CB -0.223 29.778 29.762 0.400 0.000 1.382 692 H HN 0.251 nan 8.280 nan 0.000 0.577 693 Q N 2.131 122.196 119.800 0.442 0.000 2.296 693 Q HA 0.120 4.463 4.340 0.004 0.000 0.257 693 Q C -0.538 175.698 176.000 0.394 0.000 0.942 693 Q CA -0.270 55.751 55.803 0.363 0.000 0.939 693 Q CB 0.640 29.555 28.738 0.295 0.000 1.198 693 Q HN 0.250 nan 8.270 nan 0.000 0.429 694 E N 3.690 124.071 120.200 0.303 0.000 2.373 694 E HA 0.255 4.607 4.350 0.004 0.000 0.267 694 E C -0.484 176.264 176.600 0.247 0.000 1.032 694 E CA 0.203 56.749 56.400 0.243 0.000 0.889 694 E CB 0.886 30.711 29.700 0.208 0.000 0.984 694 E HN 0.598 nan 8.360 nan 0.000 0.425 695 M N 2.303 122.057 119.600 0.257 0.000 2.619 695 M HA 0.431 4.913 4.480 0.004 0.000 0.297 695 M C -1.036 175.383 176.300 0.198 0.000 1.229 695 M CA -0.735 54.725 55.300 0.268 0.000 0.860 695 M CB 1.814 34.620 32.600 0.343 0.000 1.741 695 M HN 0.239 nan 8.290 nan 0.000 0.462 696 L N 1.625 122.961 121.223 0.189 0.000 2.333 696 L HA 0.501 4.844 4.340 0.004 0.000 0.280 696 L C -0.708 176.182 176.870 0.034 0.000 1.004 696 L CA -0.403 54.533 54.840 0.160 0.000 0.820 696 L CB 1.665 43.877 42.059 0.256 0.000 1.247 696 L HN 0.712 nan 8.230 nan 0.000 0.416 697 N N 3.129 121.863 118.700 0.057 0.000 2.408 697 N HA 0.570 5.313 4.740 0.004 0.000 0.280 697 N C -1.705 173.840 175.510 0.059 0.000 1.002 697 N CA -0.410 52.613 53.050 -0.044 0.000 0.907 697 N CB 1.289 39.792 38.487 0.027 0.000 1.161 697 N HN 0.472 nan 8.380 nan 0.000 0.488 698 Y N 0.176 120.491 120.300 0.026 0.000 2.656 698 Y HA 0.403 4.956 4.550 0.004 0.000 0.334 698 Y C -1.255 174.643 175.900 -0.003 0.000 1.179 698 Y CA -1.367 56.742 58.100 0.016 0.000 1.050 698 Y CB 0.699 39.180 38.460 0.034 0.000 1.308 698 Y HN 0.320 nan 8.280 nan 0.000 0.456 699 R N 2.400 123.027 120.500 0.212 0.000 2.294 699 R HA 0.743 5.085 4.340 0.004 0.000 0.319 699 R C -1.810 174.565 176.300 0.125 0.000 0.984 699 R CA -0.423 55.737 56.100 0.100 0.000 0.861 699 R CB 0.626 30.949 30.300 0.039 0.000 1.104 699 R HN 0.879 nan 8.270 nan 0.000 0.451 700 L N 3.216 124.485 121.223 0.078 0.000 2.342 700 L HA 0.537 4.880 4.340 0.004 0.000 0.271 700 L C 0.007 176.878 176.870 0.002 0.000 1.008 700 L CA -1.022 53.854 54.840 0.060 0.000 0.818 700 L CB 2.370 44.474 42.059 0.073 0.000 1.296 700 L HN 0.761 nan 8.230 nan 0.000 0.427 701 T N -0.954 113.604 114.554 0.006 0.000 2.918 701 T HA 0.604 4.957 4.350 0.004 0.000 0.286 701 T C -2.618 172.093 174.700 0.019 0.000 1.026 701 T CA -2.186 59.903 62.100 -0.018 0.000 1.031 701 T CB 1.601 70.464 68.868 -0.009 0.000 1.046 701 T HN 0.195 nan 8.240 nan 0.000 0.479 702 P HA 0.326 nan 4.420 nan 0.000 0.269 702 P C -0.504 176.681 177.300 -0.192 0.000 1.217 702 P CA -0.160 62.865 63.100 -0.125 0.000 0.783 702 P CB 0.474 32.079 31.700 -0.160 0.000 0.898 703 S N -0.053 115.480 115.700 -0.278 0.000 2.615 703 S HA 0.642 5.115 4.470 0.004 0.000 0.269 703 S C -1.460 172.887 174.600 -0.422 0.000 1.161 703 S CA -0.852 57.164 58.200 -0.306 0.000 0.817 703 S CB 0.676 63.786 63.200 -0.149 0.000 1.131 703 S HN 0.133 nan 8.310 nan 0.000 0.467 704 F N 1.214 121.087 119.950 -0.130 0.000 2.420 704 F HA 0.646 5.176 4.527 0.004 0.000 0.342 704 F C 0.718 176.408 175.800 -0.183 0.000 1.113 704 F CA -0.339 57.584 58.000 -0.128 0.000 1.059 704 F CB 1.540 40.442 39.000 -0.164 0.000 1.128 704 F HN 0.495 nan 8.300 nan 0.000 0.475 705 E N 2.206 122.427 120.200 0.035 0.000 2.336 705 E HA 0.286 4.638 4.350 0.004 0.000 0.267 705 E C -1.250 175.306 176.600 -0.073 0.000 0.906 705 E CA -0.888 55.448 56.400 -0.105 0.000 0.781 705 E CB 2.052 31.730 29.700 -0.037 0.000 1.261 705 E HN 0.496 nan 8.360 nan 0.000 0.436 706 Y N 0.877 121.188 120.300 0.017 0.000 2.314 706 Y HA 0.160 4.713 4.550 0.004 0.000 0.334 706 Y C 1.039 176.927 175.900 -0.021 0.000 1.266 706 Y CA -0.246 57.850 58.100 -0.006 0.000 1.391 706 Y CB 1.001 39.446 38.460 -0.026 0.000 1.306 706 Y HN 0.284 nan 8.280 nan 0.000 0.558 707 Q N 2.126 122.006 119.800 0.133 0.000 2.379 707 Q HA 0.511 4.853 4.340 0.004 0.000 0.278 707 Q C -3.097 172.860 176.000 -0.072 0.000 1.068 707 Q CA -2.401 53.413 55.803 0.017 0.000 0.816 707 Q CB 2.145 30.881 28.738 -0.003 0.000 1.387 707 Q HN 0.325 nan 8.270 nan 0.000 0.413 708 P HA 0.018 nan 4.420 nan 0.000 0.267 708 P C -0.698 176.374 177.300 -0.380 0.000 1.200 708 P CA 0.044 63.014 63.100 -0.216 0.000 0.772 708 P CB 0.510 32.101 31.700 -0.182 0.000 0.855 709 D N 3.809 123.863 120.400 -0.577 0.000 2.493 709 D HA -0.026 4.616 4.640 0.004 0.000 0.240 709 D C -0.918 174.738 176.300 -1.073 0.000 1.142 709 D CA -0.686 52.680 54.000 -1.056 0.000 0.872 709 D CB 0.602 40.326 40.800 -1.793 0.000 1.173 709 D HN 0.314 nan 8.370 nan 0.000 0.467 710 P HA -0.163 nan 4.420 nan 0.000 0.218 710 P C 1.390 178.153 177.300 -0.895 0.000 1.148 710 P CA 1.261 63.764 63.100 -0.995 0.000 0.822 710 P CB -0.163 30.669 31.700 -1.446 0.000 0.784 711 W N 0.321 121.172 121.300 -0.749 0.000 2.611 711 W HA 0.094 4.757 4.660 0.004 0.000 0.251 711 W C 1.190 177.712 176.519 0.006 0.000 1.265 711 W CA 0.294 57.498 57.345 -0.234 0.000 1.295 711 W CB -1.960 27.538 29.460 0.063 0.000 1.129 711 W HN -0.156 nan 8.180 nan 0.000 0.630 712 N N 0.220 118.760 118.700 -0.265 0.000 2.353 712 N HA -0.009 4.734 4.740 0.004 0.000 0.185 712 N C 1.374 176.848 175.510 -0.060 0.000 1.098 712 N CA 1.774 54.765 53.050 -0.098 0.000 0.872 712 N CB 0.081 38.442 38.487 -0.210 0.000 0.970 712 N HN 0.496 nan 8.380 nan 0.000 0.467 713 T N -4.202 110.293 114.554 -0.098 0.000 2.966 713 T HA 0.052 4.404 4.350 0.004 0.000 0.254 713 T C 0.548 175.240 174.700 -0.013 0.000 0.961 713 T CA -0.218 61.847 62.100 -0.058 0.000 0.915 713 T CB -0.117 68.689 68.868 -0.103 0.000 1.186 713 T HN 0.052 nan 8.240 nan 0.000 0.505 714 H N 1.985 120.985 119.070 -0.116 0.000 3.034 714 H HA 0.377 4.935 4.556 0.004 0.000 0.324 714 H C -0.485 174.778 175.328 -0.109 0.000 1.015 714 H CA 0.047 56.012 56.048 -0.139 0.000 1.429 714 H CB 0.373 30.028 29.762 -0.179 0.000 1.429 714 H HN 0.093 nan 8.280 nan 0.000 0.585 715 V N 7.569 127.045 119.914 -0.729 0.000 2.353 715 V HA 0.018 4.141 4.120 0.004 0.000 0.264 715 V C -0.179 175.442 176.094 -0.788 0.000 1.049 715 V CA -0.474 61.534 62.300 -0.487 0.000 0.896 715 V CB -0.623 31.036 31.823 -0.273 0.000 1.025 715 V HN 0.729 nan 8.190 nan 0.000 0.475 716 W N 5.428 126.525 121.300 -0.338 0.000 2.158 716 W HA 0.320 4.982 4.660 0.004 0.000 0.339 716 W C 0.798 177.273 176.519 -0.073 0.000 1.294 716 W CA -0.186 57.090 57.345 -0.115 0.000 1.231 716 W CB 0.521 30.017 29.460 0.060 0.000 1.143 716 W HN 0.327 nan 8.180 nan 0.000 0.571 717 K N 0.000 120.528 120.400 0.214 0.000 2.780 717 K HA 0.000 4.323 4.320 0.004 0.000 0.191 717 K CA 0.000 56.360 56.287 0.122 0.000 0.838 717 K CB 0.000 32.544 32.500 0.073 0.000 1.064 717 K HN 0.000 nan 8.250 nan 0.000 0.543