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 3nlx_1_B DATA FIRST_RESID 299 DATA SEQUENCE RFLKVKNWET DVVLTDTLHL KSTLETGCTE HICMGSIMLP XXXXXXXXXV DATA SEQUENCE RTKDQLFPLA KEFLDQYYSS IKRFGSKAHM DRLEEVNKEI ESTSTYQLKD DATA SEQUENCE TELIYGAKHA WRNASRCVGR IQWSKLQVFD ARDCTTAHGM FNYICNHVKY DATA SEQUENCE ATNKGNLRSA ITIFPQRTDG KHDFRVWNSQ LIRYAGYKQP DGSTLGDPAN DATA SEQUENCE VQFTEICIQQ GWKAPRGRFD VLPLLLQANG NDPELFQIPP ELVLEVPIRH DATA SEQUENCE PKFDWFKDLG LKWYGLPAVS NMLLEIGGLE FSACPFSGWY MGTEIGVRDY DATA SEQUENCE CDNSRYNILE EVAKKMDLDM RKTSSLWKDQ ALVEINIAVL YSFQSDKVTI DATA SEQUENCE VDHHSATESF IKHMENEYRC RGGCPADWVW IVPPMSGSIT PVFHQEMLNY DATA SEQUENCE RLTPSFEYQP DPWNTHVWKG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 299 R HA 0.000 nan 4.340 nan 0.000 0.208 299 R C 0.000 175.899 176.300 -0.669 0.000 0.893 299 R CA 0.000 55.755 56.100 -0.574 0.000 0.921 299 R CB 0.000 30.196 30.300 -0.174 0.000 0.687 300 F N 1.388 121.399 119.950 0.101 0.000 2.540 300 F HA 0.592 5.121 4.527 0.004 0.000 0.317 300 F C -0.428 175.419 175.800 0.079 0.000 1.104 300 F CA -0.962 57.109 58.000 0.118 0.000 0.913 300 F CB 2.308 41.345 39.000 0.061 0.000 1.170 300 F HN 0.126 nan 8.300 nan 0.000 0.450 301 L N 3.389 124.754 121.223 0.238 0.000 2.362 301 L HA 0.530 4.872 4.340 0.004 0.000 0.275 301 L C -0.688 176.257 176.870 0.126 0.000 0.998 301 L CA -0.838 54.043 54.840 0.069 0.000 0.820 301 L CB 2.224 44.179 42.059 -0.173 0.000 1.270 301 L HN 0.589 nan 8.230 nan 0.000 0.415 302 K N 2.583 123.031 120.400 0.080 0.000 2.159 302 K HA 0.629 4.951 4.320 0.004 0.000 0.266 302 K C -0.854 175.769 176.600 0.037 0.000 0.975 302 K CA -0.666 55.653 56.287 0.054 0.000 0.865 302 K CB 2.371 34.880 32.500 0.014 0.000 1.087 302 K HN 0.388 nan 8.250 nan 0.000 0.446 303 V N -0.514 119.401 119.914 0.002 0.000 2.628 303 V HA 0.563 4.685 4.120 0.004 0.000 0.306 303 V C -0.608 175.435 176.094 -0.085 0.000 1.045 303 V CA -0.958 61.337 62.300 -0.007 0.000 0.905 303 V CB 1.541 33.374 31.823 0.017 0.000 0.997 303 V HN 0.747 nan 8.190 nan 0.000 0.436 304 K N 3.005 123.362 120.400 -0.070 0.000 2.259 304 K HA 0.441 4.763 4.320 0.004 0.000 0.252 304 K C -0.900 175.611 176.600 -0.148 0.000 0.936 304 K CA -0.696 55.462 56.287 -0.215 0.000 0.810 304 K CB 1.834 34.067 32.500 -0.445 0.000 1.143 304 K HN 0.893 nan 8.250 nan 0.000 0.427 305 N N 3.791 122.393 118.700 -0.163 0.000 2.425 305 N HA 0.107 4.849 4.740 0.004 0.000 0.268 305 N C -0.322 175.151 175.510 -0.062 0.000 0.991 305 N CA -0.315 52.734 53.050 -0.002 0.000 0.931 305 N CB 0.529 39.037 38.487 0.036 0.000 1.130 305 N HN 0.686 nan 8.380 nan 0.000 0.493 306 W N 1.967 123.347 121.300 0.133 0.000 2.905 306 W HA 0.126 4.788 4.660 0.003 0.000 0.251 306 W C 2.066 178.646 176.519 0.101 0.000 1.305 306 W CA -0.111 57.308 57.345 0.123 0.000 1.465 306 W CB 0.379 29.937 29.460 0.163 0.000 1.122 306 W HN 0.683 nan 8.180 nan 0.000 0.659 307 E N -0.011 120.334 120.200 0.241 0.000 2.102 307 E HA -0.131 4.222 4.350 0.004 0.000 0.190 307 E C 1.958 178.575 176.600 0.028 0.000 0.971 307 E CA 1.820 58.258 56.400 0.062 0.000 0.821 307 E CB -0.106 29.539 29.700 -0.091 0.000 0.777 307 E HN 0.168 nan 8.360 nan 0.000 0.460 308 T N -2.744 111.824 114.554 0.022 0.000 3.037 308 T HA 0.113 4.466 4.350 0.004 0.000 0.251 308 T C 0.333 175.003 174.700 -0.050 0.000 1.079 308 T CA 0.530 62.623 62.100 -0.012 0.000 1.067 308 T CB 0.140 69.004 68.868 -0.008 0.000 0.948 308 T HN 0.097 nan 8.240 nan 0.000 0.496 309 D N 0.069 120.414 120.400 -0.092 0.000 3.046 309 D HA -0.124 4.519 4.640 0.004 0.000 0.210 309 D C -0.183 176.023 176.300 -0.157 0.000 1.124 309 D CA 0.612 54.512 54.000 -0.166 0.000 0.986 309 D CB -2.073 38.648 40.800 -0.131 0.000 1.118 309 D HN 0.470 nan 8.370 nan 0.000 0.416 310 V N 0.787 120.629 119.914 -0.119 0.000 2.540 310 V HA 0.128 4.250 4.120 0.004 0.000 0.297 310 V C 0.944 176.945 176.094 -0.155 0.000 1.024 310 V CA 0.056 62.287 62.300 -0.116 0.000 1.105 310 V CB 1.323 33.093 31.823 -0.088 0.000 0.938 310 V HN -0.014 nan 8.190 nan 0.000 0.482 311 V N 7.099 126.921 119.914 -0.153 0.000 2.459 311 V HA 0.540 4.662 4.120 0.004 0.000 0.295 311 V C -0.086 175.908 176.094 -0.167 0.000 1.029 311 V CA -0.523 61.678 62.300 -0.164 0.000 0.874 311 V CB 1.635 33.370 31.823 -0.147 0.000 0.985 311 V HN 0.635 nan 8.190 nan 0.000 0.438 312 L N 3.147 124.237 121.223 -0.222 0.000 2.341 312 L HA 0.728 5.070 4.340 0.004 0.000 0.267 312 L C -0.102 176.705 176.870 -0.107 0.000 1.009 312 L CA -0.449 54.222 54.840 -0.283 0.000 0.819 312 L CB 2.510 44.103 42.059 -0.777 0.000 1.323 312 L HN 0.526 nan 8.230 nan 0.000 0.425 313 T N 0.043 114.650 114.554 0.089 0.000 2.786 313 T HA 0.217 4.570 4.350 0.004 0.000 0.283 313 T C -0.983 173.970 174.700 0.422 0.000 0.992 313 T CA -0.460 61.769 62.100 0.216 0.000 0.954 313 T CB 1.341 70.279 68.868 0.117 0.000 0.934 313 T HN 0.451 nan 8.240 nan 0.000 0.440 314 D N 2.213 122.874 120.400 0.435 0.000 2.232 314 D HA 0.248 4.891 4.640 0.004 0.000 0.242 314 D C 0.824 177.336 176.300 0.353 0.000 1.093 314 D CA -0.312 53.917 54.000 0.380 0.000 0.845 314 D CB 1.655 42.685 40.800 0.383 0.000 1.124 314 D HN 0.625 nan 8.370 nan 0.000 0.467 315 T N 1.009 115.659 114.554 0.159 0.000 2.955 315 T HA -0.034 4.318 4.350 0.004 0.000 0.251 315 T C 1.873 176.400 174.700 -0.289 0.000 1.002 315 T CA -0.244 61.819 62.100 -0.062 0.000 0.970 315 T CB 0.077 68.941 68.868 -0.006 0.000 1.091 315 T HN 0.257 nan 8.240 nan 0.000 0.495 316 L N 3.178 124.307 121.223 -0.156 0.000 2.191 316 L HA -0.105 4.237 4.340 0.004 0.000 0.212 316 L C 2.588 179.255 176.870 -0.339 0.000 1.103 316 L CA 1.869 56.609 54.840 -0.168 0.000 0.769 316 L CB -0.891 41.145 42.059 -0.038 0.000 0.908 316 L HN 0.573 nan 8.230 nan 0.000 0.438 317 H N -1.083 117.641 119.070 -0.576 0.000 2.489 317 H HA -0.177 4.382 4.556 0.004 0.000 0.295 317 H C 1.899 176.935 175.328 -0.487 0.000 1.082 317 H CA 1.559 56.978 56.048 -1.050 0.000 1.295 317 H CB -0.760 28.407 29.762 -0.992 0.000 1.380 317 H HN 0.454 nan 8.280 nan 0.000 0.548 318 L N 0.299 121.003 121.223 -0.866 0.000 2.362 318 L HA -0.089 4.254 4.340 0.004 0.000 0.219 318 L C 1.834 178.542 176.870 -0.271 0.000 1.134 318 L CA 0.833 55.363 54.840 -0.517 0.000 0.807 318 L CB -0.156 41.603 42.059 -0.500 0.000 0.927 318 L HN 0.089 nan 8.230 nan 0.000 0.447 319 K N -0.458 119.805 120.400 -0.227 0.000 2.404 319 K HA 0.134 4.456 4.320 0.004 0.000 0.194 319 K C 0.735 177.305 176.600 -0.049 0.000 1.023 319 K CA 0.092 56.313 56.287 -0.109 0.000 1.094 319 K CB 0.252 32.708 32.500 -0.074 0.000 0.841 319 K HN 0.032 nan 8.250 nan 0.000 0.523 320 S N 0.811 116.471 115.700 -0.066 0.000 2.537 320 S HA 0.209 4.681 4.470 0.004 0.000 0.275 320 S C 0.955 175.557 174.600 0.003 0.000 1.272 320 S CA -0.121 58.089 58.200 0.016 0.000 1.050 320 S CB 0.718 63.948 63.200 0.050 0.000 0.961 320 S HN 0.408 nan 8.310 nan 0.000 0.496 321 T N 2.718 117.288 114.554 0.026 0.000 2.980 321 T HA 0.321 4.673 4.350 0.004 0.000 0.252 321 T C 0.603 175.320 174.700 0.027 0.000 0.962 321 T CA -0.307 61.803 62.100 0.018 0.000 0.932 321 T CB -0.366 68.509 68.868 0.012 0.000 1.188 321 T HN 0.466 nan 8.240 nan 0.000 0.500 322 L N 1.831 123.077 121.223 0.038 0.000 2.464 322 L HA 0.408 4.750 4.340 0.004 0.000 0.264 322 L C 0.443 177.338 176.870 0.042 0.000 1.199 322 L CA -0.427 54.435 54.840 0.037 0.000 0.818 322 L CB 0.437 42.517 42.059 0.037 0.000 1.102 322 L HN 0.225 nan 8.230 nan 0.000 0.473 323 E N -0.412 119.808 120.200 0.034 0.000 2.319 323 E HA 0.115 4.467 4.350 0.004 0.000 0.268 323 E C 0.451 177.072 176.600 0.036 0.000 1.050 323 E CA -0.057 56.363 56.400 0.034 0.000 0.878 323 E CB 1.395 31.112 29.700 0.027 0.000 1.066 323 E HN 0.695 nan 8.360 nan 0.000 0.406 324 T N -1.076 113.501 114.554 0.038 0.000 3.051 324 T HA 0.207 4.560 4.350 0.004 0.000 0.255 324 T C 1.381 176.096 174.700 0.026 0.000 1.085 324 T CA 0.419 62.540 62.100 0.035 0.000 1.109 324 T CB 0.242 69.137 68.868 0.045 0.000 0.921 324 T HN 0.755 nan 8.240 nan 0.000 0.488 325 G N 0.435 109.251 108.800 0.026 0.000 2.284 325 G HA2 -0.232 3.730 3.960 0.004 0.000 0.216 325 G HA3 -0.232 3.730 3.960 0.004 0.000 0.216 325 G C 0.327 175.243 174.900 0.026 0.000 1.009 325 G CA -0.248 44.867 45.100 0.025 0.000 0.625 325 G HN 0.741 nan 8.290 nan 0.000 0.501 326 C N 2.048 121.363 119.300 0.025 0.000 2.520 326 C HA 0.827 5.290 4.460 0.004 0.000 0.376 326 C C 1.057 176.058 174.990 0.017 0.000 1.268 326 C CA 0.632 59.663 59.018 0.022 0.000 2.414 326 C CB 0.756 28.507 27.740 0.018 0.000 2.521 326 C HN 1.024 nan 8.230 nan 0.000 0.618 327 T N -1.535 113.027 114.554 0.014 0.000 2.838 327 T HA 0.397 4.749 4.350 0.004 0.000 0.292 327 T C 0.283 174.956 174.700 -0.044 0.000 1.113 327 T CA -0.567 61.532 62.100 -0.001 0.000 1.008 327 T CB 1.056 69.944 68.868 0.033 0.000 1.259 327 T HN 0.535 nan 8.240 nan 0.000 0.520 328 E N -0.407 119.719 120.200 -0.124 0.000 2.333 328 E HA -0.040 4.313 4.350 0.004 0.000 0.198 328 E C 1.144 177.572 176.600 -0.286 0.000 1.007 328 E CA 1.386 57.647 56.400 -0.233 0.000 0.845 328 E CB -0.396 29.101 29.700 -0.337 0.000 0.766 328 E HN 0.790 nan 8.360 nan 0.000 0.507 329 H N -1.265 117.806 119.070 0.001 0.000 2.654 329 H HA 0.425 4.983 4.556 0.004 0.000 0.264 329 H C -0.038 175.290 175.328 -0.000 0.000 0.954 329 H CA -0.133 55.916 56.048 0.000 0.000 1.199 329 H CB 1.140 30.903 29.762 0.002 0.000 1.446 329 H HN 0.009 nan 8.280 nan 0.000 0.516 330 I N 0.285 120.909 120.570 0.091 0.000 2.722 330 I HA 0.231 4.404 4.170 0.004 0.000 0.292 330 I C -1.464 174.671 176.117 0.030 0.000 1.267 330 I CA -0.970 60.363 61.300 0.056 0.000 1.036 330 I CB 1.703 39.738 38.000 0.057 0.000 1.281 330 I HN 0.087 nan 8.210 nan 0.000 0.423 331 C N 7.875 127.186 119.300 0.019 0.000 2.303 331 C HA 0.545 5.007 4.460 0.004 0.000 0.326 331 C C 0.753 175.754 174.990 0.019 0.000 1.285 331 C CA -0.568 58.458 59.018 0.013 0.000 1.675 331 C CB 0.644 28.383 27.740 -0.000 0.000 2.289 331 C HN 0.814 nan 8.230 nan 0.000 0.512 332 M N 4.930 124.545 119.600 0.024 0.000 2.655 332 M HA 0.191 4.673 4.480 0.004 0.000 0.311 332 M C 1.741 178.065 176.300 0.040 0.000 1.229 332 M CA 0.100 55.419 55.300 0.031 0.000 0.972 332 M CB -0.243 32.375 32.600 0.030 0.000 1.366 332 M HN 1.010 nan 8.290 nan 0.000 0.500 333 G N 1.288 110.111 108.800 0.039 0.000 2.501 333 G HA2 -0.178 3.784 3.960 0.004 0.000 0.220 333 G HA3 -0.178 3.784 3.960 0.004 0.000 0.220 333 G C 1.332 176.290 174.900 0.098 0.000 1.114 333 G CA 1.305 46.441 45.100 0.060 0.000 0.757 333 G HN 0.588 nan 8.290 nan 0.000 0.559 334 S N -0.450 115.301 115.700 0.085 0.000 2.568 334 S HA 0.398 4.870 4.470 0.004 0.000 0.232 334 S C 0.438 175.099 174.600 0.101 0.000 0.975 334 S CA -0.649 57.616 58.200 0.109 0.000 0.949 334 S CB 0.240 63.486 63.200 0.078 0.000 0.829 334 S HN -0.008 nan 8.310 nan 0.000 0.479 335 I N 2.574 123.195 120.570 0.084 0.000 2.371 335 I HA 0.275 4.448 4.170 0.004 0.000 0.290 335 I C 1.508 177.679 176.117 0.090 0.000 1.028 335 I CA -0.193 61.147 61.300 0.068 0.000 1.345 335 I CB 0.439 38.465 38.000 0.044 0.000 1.407 335 I HN 0.277 nan 8.210 nan 0.000 0.501 336 M N 5.498 125.152 119.600 0.089 0.000 2.200 336 M HA -0.009 4.473 4.480 0.004 0.000 0.265 336 M C 0.406 176.719 176.300 0.021 0.000 1.066 336 M CA 1.633 57.005 55.300 0.121 0.000 1.127 336 M CB 0.037 32.691 32.600 0.089 0.000 1.379 336 M HN 0.377 nan 8.290 nan 0.000 0.420 337 L N 1.745 122.961 121.223 -0.013 0.000 2.445 337 L HA 0.333 4.675 4.340 0.004 0.000 0.252 337 L C -1.966 174.907 176.870 0.006 0.000 1.105 337 L CA -1.605 53.219 54.840 -0.027 0.000 0.943 337 L CB 0.171 42.200 42.059 -0.049 0.000 1.277 337 L HN 0.040 nan 8.230 nan 0.000 0.465 349 R N 1.230 121.730 120.500 0.000 0.000 2.543 349 R HA 0.457 4.800 4.340 0.004 0.000 0.277 349 R C 0.113 176.426 176.300 0.021 0.000 1.074 349 R CA 0.429 56.535 56.100 0.011 0.000 1.076 349 R CB 1.078 31.385 30.300 0.011 0.000 0.993 349 R HN 0.326 nan 8.270 nan 0.000 0.459 350 T N 2.801 117.371 114.554 0.026 0.000 2.904 350 T HA 0.099 4.452 4.350 0.004 0.000 0.290 350 T C 1.292 176.020 174.700 0.047 0.000 1.018 350 T CA -0.627 61.492 62.100 0.031 0.000 1.075 350 T CB 1.185 70.070 68.868 0.027 0.000 0.986 350 T HN 0.442 nan 8.240 nan 0.000 0.523 351 K N 1.265 121.694 120.400 0.048 0.000 2.074 351 K HA -0.228 4.094 4.320 0.004 0.000 0.209 351 K C 1.887 178.533 176.600 0.077 0.000 1.048 351 K CA 1.955 58.281 56.287 0.065 0.000 0.926 351 K CB -0.229 32.297 32.500 0.044 0.000 0.713 351 K HN 0.677 nan 8.250 nan 0.000 0.444 352 D N 1.566 121.999 120.400 0.056 0.000 2.116 352 D HA -0.213 4.429 4.640 0.004 0.000 0.193 352 D C 1.976 178.319 176.300 0.072 0.000 0.998 352 D CA 1.824 55.858 54.000 0.057 0.000 0.836 352 D CB 0.045 40.867 40.800 0.038 0.000 0.951 352 D HN 0.386 nan 8.370 nan 0.000 0.449 353 Q N -0.858 118.979 119.800 0.062 0.000 2.389 353 Q HA 0.002 4.344 4.340 0.004 0.000 0.204 353 Q C 2.088 178.131 176.000 0.073 0.000 0.944 353 Q CA 0.267 56.105 55.803 0.059 0.000 0.908 353 Q CB -0.064 28.699 28.738 0.041 0.000 1.002 353 Q HN 0.336 nan 8.270 nan 0.000 0.493 354 L N 0.181 121.463 121.223 0.098 0.000 2.102 354 L HA 0.046 4.388 4.340 0.004 0.000 0.202 354 L C 2.069 179.016 176.870 0.128 0.000 1.076 354 L CA 1.319 56.232 54.840 0.121 0.000 0.761 354 L CB -0.619 41.530 42.059 0.149 0.000 0.921 354 L HN 0.114 nan 8.230 nan 0.000 0.444 355 F N 1.668 121.628 119.950 0.017 0.000 2.126 355 F HA -0.099 4.430 4.527 0.004 0.000 0.299 355 F C -0.576 175.223 175.800 -0.001 0.000 1.096 355 F CA 1.602 59.590 58.000 -0.020 0.000 1.255 355 F CB -1.587 37.391 39.000 -0.037 0.000 0.997 355 F HN 0.167 nan 8.300 nan 0.000 0.479 356 P HA -0.216 nan 4.420 nan 0.000 0.216 356 P C 2.124 179.357 177.300 -0.112 0.000 1.153 356 P CA 1.872 64.922 63.100 -0.083 0.000 0.858 356 P CB -0.263 31.449 31.700 0.020 0.000 0.789 357 L N -0.881 120.316 121.223 -0.044 0.000 2.056 357 L HA -0.128 4.214 4.340 0.004 0.000 0.207 357 L C 2.720 179.599 176.870 0.015 0.000 1.078 357 L CA 1.595 56.440 54.840 0.007 0.000 0.749 357 L CB -1.246 40.838 42.059 0.041 0.000 0.901 357 L HN -0.065 nan 8.230 nan 0.000 0.433 358 A N 0.085 122.858 122.820 -0.079 0.000 1.898 358 A HA -0.235 4.087 4.320 0.004 0.000 0.216 358 A C 2.411 179.880 177.584 -0.193 0.000 1.181 358 A CA 1.861 53.833 52.037 -0.108 0.000 0.620 358 A CB -0.403 18.342 19.000 -0.425 0.000 0.819 358 A HN 0.327 nan 8.150 nan 0.000 0.442 359 K N -0.212 119.899 120.400 -0.482 0.000 2.026 359 K HA -0.195 4.127 4.320 0.004 0.000 0.208 359 K C 2.120 178.662 176.600 -0.096 0.000 1.048 359 K CA 1.567 57.609 56.287 -0.409 0.000 0.929 359 K CB -0.204 31.948 32.500 -0.581 0.000 0.713 359 K HN 0.593 nan 8.250 nan 0.000 0.439 360 E N -0.086 120.090 120.200 -0.039 0.000 2.038 360 E HA -0.239 4.114 4.350 0.004 0.000 0.195 360 E C 1.927 178.593 176.600 0.109 0.000 1.000 360 E CA 1.460 57.889 56.400 0.050 0.000 0.803 360 E CB -0.247 29.487 29.700 0.057 0.000 0.750 360 E HN 0.353 nan 8.360 nan 0.000 0.448 361 F N 1.513 121.476 119.950 0.021 0.000 2.069 361 F HA -0.198 4.332 4.527 0.004 0.000 0.298 361 F C 2.125 177.977 175.800 0.086 0.000 1.113 361 F CA 1.562 59.604 58.000 0.070 0.000 1.214 361 F CB -0.439 38.614 39.000 0.089 0.000 0.978 361 F HN -0.003 nan 8.300 nan 0.000 0.474 362 L N -0.070 121.105 121.223 -0.081 0.000 2.083 362 L HA -0.228 4.114 4.340 0.004 0.000 0.209 362 L C 2.181 179.041 176.870 -0.016 0.000 1.083 362 L CA 1.432 56.232 54.840 -0.066 0.000 0.752 362 L CB -0.929 41.208 42.059 0.129 0.000 0.899 362 L HN 0.112 nan 8.230 nan 0.000 0.433 363 D N -0.142 120.295 120.400 0.061 0.000 2.123 363 D HA -0.202 4.440 4.640 0.004 0.000 0.196 363 D C 2.320 178.652 176.300 0.052 0.000 0.992 363 D CA 1.183 55.285 54.000 0.170 0.000 0.833 363 D CB -0.112 40.877 40.800 0.314 0.000 0.954 363 D HN 0.382 nan 8.370 nan 0.000 0.455 364 Q N -0.895 118.863 119.800 -0.071 0.000 2.046 364 Q HA -0.177 4.166 4.340 0.004 0.000 0.200 364 Q C 2.055 177.848 176.000 -0.345 0.000 0.975 364 Q CA 1.088 56.812 55.803 -0.132 0.000 0.836 364 Q CB -0.244 28.463 28.738 -0.052 0.000 0.896 364 Q HN 0.384 nan 8.270 nan 0.000 0.428 365 Y N 0.001 119.824 120.300 -0.795 0.000 2.097 365 Y HA -0.320 4.232 4.550 0.004 0.000 0.282 365 Y C 1.750 177.177 175.900 -0.789 0.000 1.152 365 Y CA 1.711 59.080 58.100 -1.218 0.000 1.136 365 Y CB -0.504 37.150 38.460 -1.343 0.000 0.975 365 Y HN 0.103 nan 8.280 nan 0.000 0.498 366 Y N -0.219 119.688 120.300 -0.655 0.000 2.274 366 Y HA -0.231 4.322 4.550 0.004 0.000 0.290 366 Y C 2.827 178.492 175.900 -0.392 0.000 1.145 366 Y CA 1.730 59.448 58.100 -0.635 0.000 1.203 366 Y CB -0.625 37.313 38.460 -0.870 0.000 0.984 366 Y HN 0.109 nan 8.280 nan 0.000 0.533 367 S N -0.588 115.040 115.700 -0.120 0.000 2.368 367 S HA -0.235 4.237 4.470 0.004 0.000 0.225 367 S C 2.306 176.805 174.600 -0.168 0.000 1.030 367 S CA 1.496 59.650 58.200 -0.077 0.000 0.999 367 S CB -0.636 62.503 63.200 -0.101 0.000 0.844 367 S HN 0.658 nan 8.310 nan 0.000 0.459 368 S N 2.378 117.914 115.700 -0.274 0.000 2.399 368 S HA -0.074 4.398 4.470 0.004 0.000 0.231 368 S C 1.692 176.141 174.600 -0.252 0.000 1.022 368 S CA 1.176 59.253 58.200 -0.205 0.000 0.983 368 S CB -0.816 62.298 63.200 -0.142 0.000 0.803 368 S HN 0.716 nan 8.310 nan 0.000 0.480 369 I N -2.023 118.275 120.570 -0.453 0.000 3.810 369 I HA 0.376 4.549 4.170 0.004 0.000 0.322 369 I C 0.003 176.000 176.117 -0.200 0.000 1.288 369 I CA -0.464 60.618 61.300 -0.364 0.000 1.143 369 I CB -0.615 37.042 38.000 -0.571 0.000 1.012 369 I HN 0.031 nan 8.210 nan 0.000 0.423 370 K N 1.708 122.023 120.400 -0.141 0.000 3.096 370 K HA -0.150 4.173 4.320 0.004 0.000 0.266 370 K C -0.086 176.513 176.600 -0.003 0.000 1.043 370 K CA 0.323 56.580 56.287 -0.050 0.000 0.758 370 K CB -1.162 31.316 32.500 -0.037 0.000 1.260 370 K HN 0.484 nan 8.250 nan 0.000 0.481 371 R N 0.181 120.694 120.500 0.022 0.000 2.629 371 R HA 0.141 4.484 4.340 0.004 0.000 0.408 371 R C -0.212 176.192 176.300 0.173 0.000 1.057 371 R CA -0.411 55.756 56.100 0.112 0.000 1.119 371 R CB -0.015 30.390 30.300 0.175 0.000 1.403 371 R HN 0.207 nan 8.270 nan 0.000 0.576 372 F N 1.538 121.501 119.950 0.021 0.000 2.571 372 F HA 0.232 4.761 4.527 0.004 0.000 0.384 372 F C 1.388 177.296 175.800 0.179 0.000 1.058 372 F CA 1.756 59.812 58.000 0.094 0.000 1.200 372 F CB 0.600 39.615 39.000 0.026 0.000 1.077 372 F HN 0.547 nan 8.300 nan 0.000 0.558 373 G N 3.156 111.899 108.800 -0.096 0.000 2.157 373 G HA2 -0.278 3.684 3.960 0.004 0.000 0.248 373 G HA3 -0.278 3.684 3.960 0.004 0.000 0.248 373 G C 0.261 175.082 174.900 -0.131 0.000 0.979 373 G CA 0.206 45.148 45.100 -0.263 0.000 0.650 373 G HN 1.128 nan 8.290 nan 0.000 0.529 374 S N -0.528 115.142 115.700 -0.049 0.000 2.608 374 S HA 0.477 4.950 4.470 0.004 0.000 0.261 374 S C 1.399 175.938 174.600 -0.102 0.000 1.314 374 S CA 0.587 58.763 58.200 -0.040 0.000 0.992 374 S CB 1.707 64.919 63.200 0.021 0.000 0.935 374 S HN 0.463 nan 8.310 nan 0.000 0.564 375 K N 0.718 121.077 120.400 -0.069 0.000 2.074 375 K HA -0.171 4.151 4.320 0.004 0.000 0.209 375 K C 2.281 178.830 176.600 -0.087 0.000 1.048 375 K CA 1.450 57.690 56.287 -0.078 0.000 0.926 375 K CB -0.907 31.568 32.500 -0.042 0.000 0.713 375 K HN 0.768 nan 8.250 nan 0.000 0.444 376 A N 0.372 123.164 122.820 -0.045 0.000 1.902 376 A HA -0.240 4.083 4.320 0.004 0.000 0.217 376 A C 2.039 179.495 177.584 -0.212 0.000 1.181 376 A CA 1.841 53.868 52.037 -0.018 0.000 0.623 376 A CB -0.924 18.156 19.000 0.134 0.000 0.818 376 A HN 0.631 nan 8.150 nan 0.000 0.443 377 H N -1.302 117.387 119.070 -0.636 0.000 2.293 377 H HA -0.122 4.437 4.556 0.004 0.000 0.300 377 H C 2.046 177.010 175.328 -0.606 0.000 1.082 377 H CA 1.531 56.866 56.048 -1.188 0.000 1.308 377 H CB -0.072 29.104 29.762 -0.977 0.000 1.375 377 H HN 0.325 nan 8.280 nan 0.000 0.495 378 M N 0.877 120.214 119.600 -0.439 0.000 2.159 378 M HA -0.147 4.336 4.480 0.004 0.000 0.263 378 M C 1.614 177.791 176.300 -0.205 0.000 1.063 378 M CA 1.133 56.214 55.300 -0.365 0.000 1.110 378 M CB -0.755 31.673 32.600 -0.288 0.000 1.374 378 M HN 0.340 nan 8.290 nan 0.000 0.411 379 D N -0.273 120.038 120.400 -0.149 0.000 2.117 379 D HA -0.132 4.511 4.640 0.004 0.000 0.198 379 D C 2.122 178.394 176.300 -0.046 0.000 0.982 379 D CA 1.035 54.989 54.000 -0.077 0.000 0.828 379 D CB -0.244 40.529 40.800 -0.044 0.000 0.967 379 D HN 0.157 nan 8.370 nan 0.000 0.464 380 R N 0.789 121.260 120.500 -0.050 0.000 2.075 380 R HA -0.003 4.340 4.340 0.004 0.000 0.232 380 R C 2.298 178.615 176.300 0.028 0.000 1.126 380 R CA 0.868 56.984 56.100 0.026 0.000 0.963 380 R CB -0.794 29.569 30.300 0.105 0.000 0.858 380 R HN 0.164 nan 8.270 nan 0.000 0.435 381 L N 0.253 121.467 121.223 -0.015 0.000 1.990 381 L HA -0.215 4.127 4.340 0.004 0.000 0.213 381 L C 2.474 179.404 176.870 0.099 0.000 1.072 381 L CA 2.027 56.901 54.840 0.057 0.000 0.755 381 L CB -0.653 41.395 42.059 -0.018 0.000 0.889 381 L HN 0.293 nan 8.230 nan 0.000 0.432 382 E N 0.551 120.749 120.200 -0.003 0.000 2.058 382 E HA -0.289 4.064 4.350 0.004 0.000 0.194 382 E C 2.010 178.595 176.600 -0.024 0.000 0.997 382 E CA 1.773 58.149 56.400 -0.039 0.000 0.801 382 E CB -0.102 29.562 29.700 -0.060 0.000 0.746 382 E HN 0.415 nan 8.360 nan 0.000 0.450 383 E N -0.527 119.674 120.200 0.002 0.000 2.058 383 E HA -0.183 4.170 4.350 0.004 0.000 0.194 383 E C 2.018 178.638 176.600 0.035 0.000 0.997 383 E CA 1.662 58.074 56.400 0.020 0.000 0.801 383 E CB -0.016 29.708 29.700 0.039 0.000 0.746 383 E HN 0.228 nan 8.360 nan 0.000 0.450 384 V N 1.929 121.871 119.914 0.047 0.000 2.358 384 V HA -0.259 3.863 4.120 0.004 0.000 0.246 384 V C 2.432 178.553 176.094 0.046 0.000 1.047 384 V CA 1.968 64.275 62.300 0.013 0.000 1.035 384 V CB -0.849 30.890 31.823 -0.141 0.000 0.658 384 V HN 0.450 nan 8.190 nan 0.000 0.452 385 N N 0.340 119.072 118.700 0.054 0.000 2.069 385 N HA -0.249 4.493 4.740 0.004 0.000 0.191 385 N C 1.910 177.315 175.510 -0.174 0.000 1.031 385 N CA 1.664 54.552 53.050 -0.270 0.000 0.852 385 N CB -0.009 38.112 38.487 -0.610 0.000 1.018 385 N HN 0.485 nan 8.380 nan 0.000 0.423 386 K N 0.630 120.971 120.400 -0.099 0.000 2.097 386 K HA -0.116 4.207 4.320 0.004 0.000 0.205 386 K C 1.986 178.577 176.600 -0.016 0.000 1.050 386 K CA 0.945 57.195 56.287 -0.062 0.000 0.938 386 K CB -0.063 32.410 32.500 -0.045 0.000 0.718 386 K HN 0.285 nan 8.250 nan 0.000 0.442 387 E N 0.998 121.212 120.200 0.022 0.000 2.077 387 E HA -0.170 4.183 4.350 0.004 0.000 0.193 387 E C 1.889 178.536 176.600 0.078 0.000 0.989 387 E CA 1.015 57.455 56.400 0.067 0.000 0.800 387 E CB 0.049 29.823 29.700 0.124 0.000 0.746 387 E HN 0.220 nan 8.360 nan 0.000 0.452 388 I N 1.046 121.666 120.570 0.084 0.000 2.179 388 I HA -0.249 3.923 4.170 0.004 0.000 0.242 388 I C 2.711 178.850 176.117 0.037 0.000 1.088 388 I CA 1.277 62.634 61.300 0.096 0.000 1.357 388 I CB -0.419 37.658 38.000 0.128 0.000 1.051 388 I HN 0.252 nan 8.210 nan 0.000 0.409 389 E N 0.619 120.811 120.200 -0.013 0.000 2.085 389 E HA -0.281 4.071 4.350 0.004 0.000 0.194 389 E C 2.248 178.843 176.600 -0.010 0.000 0.994 389 E CA 1.886 58.268 56.400 -0.030 0.000 0.801 389 E CB 0.022 29.680 29.700 -0.069 0.000 0.743 389 E HN 0.386 nan 8.360 nan 0.000 0.453 390 S N -0.732 114.968 115.700 -0.001 0.000 2.388 390 S HA -0.073 4.400 4.470 0.004 0.000 0.223 390 S C 2.015 176.624 174.600 0.015 0.000 1.034 390 S CA 1.653 59.856 58.200 0.004 0.000 0.963 390 S CB -0.115 63.088 63.200 0.005 0.000 0.827 390 S HN 0.460 nan 8.310 nan 0.000 0.481 391 T N -3.094 111.477 114.554 0.028 0.000 3.044 391 T HA 0.350 4.702 4.350 0.004 0.000 0.260 391 T C 0.820 175.541 174.700 0.034 0.000 1.019 391 T CA 0.910 63.028 62.100 0.030 0.000 0.921 391 T CB 0.046 68.936 68.868 0.037 0.000 1.053 391 T HN 0.326 nan 8.240 nan 0.000 0.533 392 S N -0.482 115.244 115.700 0.044 0.000 2.929 392 S HA -0.168 4.304 4.470 0.004 0.000 0.271 392 S C 0.265 174.908 174.600 0.073 0.000 1.295 392 S CA 1.515 59.744 58.200 0.049 0.000 1.277 392 S CB -1.667 61.551 63.200 0.029 0.000 1.557 392 S HN 1.040 nan 8.310 nan 0.000 0.666 393 T N -1.226 113.385 114.554 0.095 0.000 2.645 393 T HA 0.702 5.054 4.350 0.004 0.000 0.300 393 T C -1.933 172.908 174.700 0.234 0.000 1.210 393 T CA 0.080 62.255 62.100 0.126 0.000 1.034 393 T CB 1.498 70.371 68.868 0.009 0.000 1.537 393 T HN 0.835 nan 8.240 nan 0.000 0.492 394 Y N -0.559 119.752 120.300 0.018 0.000 2.656 394 Y HA 0.794 5.346 4.550 0.004 0.000 0.334 394 Y C -1.467 174.450 175.900 0.028 0.000 1.179 394 Y CA -1.230 56.891 58.100 0.036 0.000 1.050 394 Y CB 1.062 39.564 38.460 0.069 0.000 1.308 394 Y HN 0.351 nan 8.280 nan 0.000 0.456 395 Q N 2.513 122.343 119.800 0.051 0.000 2.282 395 Q HA 0.466 4.808 4.340 0.004 0.000 0.260 395 Q C -0.933 175.108 176.000 0.068 0.000 0.964 395 Q CA -0.785 55.002 55.803 -0.026 0.000 0.880 395 Q CB 2.787 31.544 28.738 0.032 0.000 1.286 395 Q HN 0.809 nan 8.270 nan 0.000 0.445 396 L N 2.467 123.692 121.223 0.003 0.000 2.380 396 L HA 0.188 4.530 4.340 0.004 0.000 0.273 396 L C 0.815 177.718 176.870 0.056 0.000 1.138 396 L CA -0.401 54.485 54.840 0.076 0.000 0.832 396 L CB 0.340 42.417 42.059 0.030 0.000 1.124 396 L HN 0.211 nan 8.230 nan 0.000 0.454 397 K N 1.821 122.255 120.400 0.056 0.000 2.276 397 K HA 0.003 4.325 4.320 0.004 0.000 0.259 397 K C 0.490 177.077 176.600 -0.022 0.000 1.001 397 K CA -0.260 56.035 56.287 0.015 0.000 0.927 397 K CB 0.594 33.096 32.500 0.002 0.000 0.969 397 K HN 0.464 nan 8.250 nan 0.000 0.490 398 D N 0.822 121.211 120.400 -0.018 0.000 2.149 398 D HA -0.150 4.493 4.640 0.004 0.000 0.198 398 D C 1.664 177.945 176.300 -0.031 0.000 0.990 398 D CA 1.980 55.962 54.000 -0.029 0.000 0.839 398 D CB -0.240 40.550 40.800 -0.017 0.000 0.948 398 D HN 0.709 nan 8.370 nan 0.000 0.460 399 T N -0.926 113.607 114.554 -0.034 0.000 2.788 399 T HA -0.127 4.226 4.350 0.004 0.000 0.268 399 T C 1.816 176.460 174.700 -0.092 0.000 1.044 399 T CA 1.084 63.173 62.100 -0.018 0.000 1.139 399 T CB -0.353 68.519 68.868 0.007 0.000 0.867 399 T HN 0.223 nan 8.240 nan 0.000 0.454 400 E N 0.806 120.856 120.200 -0.249 0.000 2.072 400 E HA 0.041 4.393 4.350 0.004 0.000 0.191 400 E C 2.080 178.737 176.600 0.096 0.000 0.985 400 E CA 0.740 56.998 56.400 -0.236 0.000 0.801 400 E CB -0.269 29.344 29.700 -0.145 0.000 0.750 400 E HN 0.300 nan 8.360 nan 0.000 0.452 401 L N 1.009 122.230 121.223 -0.004 0.000 2.046 401 L HA -0.147 4.195 4.340 0.004 0.000 0.208 401 L C 2.025 178.879 176.870 -0.027 0.000 1.077 401 L CA 1.465 56.259 54.840 -0.076 0.000 0.747 401 L CB -0.143 41.820 42.059 -0.160 0.000 0.896 401 L HN 0.106 nan 8.230 nan 0.000 0.432 402 I N -1.633 118.950 120.570 0.022 0.000 2.142 402 I HA -0.354 3.818 4.170 0.004 0.000 0.240 402 I C 2.396 178.618 176.117 0.176 0.000 1.078 402 I CA 1.865 63.200 61.300 0.057 0.000 1.343 402 I CB -0.532 37.499 38.000 0.051 0.000 1.046 402 I HN 0.358 nan 8.210 nan 0.000 0.405 403 Y N 1.656 122.046 120.300 0.150 0.000 2.165 403 Y HA -0.235 4.317 4.550 0.004 0.000 0.286 403 Y C 2.368 178.471 175.900 0.339 0.000 1.155 403 Y CA 1.756 60.026 58.100 0.285 0.000 1.164 403 Y CB -0.753 37.883 38.460 0.294 0.000 0.978 403 Y HN 0.099 nan 8.280 nan 0.000 0.513 404 G N -0.101 108.921 108.800 0.371 0.000 2.421 404 G HA2 -0.276 3.686 3.960 0.004 0.000 0.216 404 G HA3 -0.276 3.686 3.960 0.004 0.000 0.216 404 G C 1.802 176.695 174.900 -0.012 0.000 1.171 404 G CA 1.049 46.269 45.100 0.200 0.000 0.775 404 G HN 0.623 nan 8.290 nan 0.000 0.543 405 A N 0.761 123.560 122.820 -0.035 0.000 1.902 405 A HA 0.005 4.327 4.320 0.004 0.000 0.217 405 A C 2.309 179.946 177.584 0.089 0.000 1.181 405 A CA 1.980 53.989 52.037 -0.046 0.000 0.623 405 A CB -0.355 18.625 19.000 -0.033 0.000 0.818 405 A HN 0.381 nan 8.150 nan 0.000 0.443 406 K N -1.342 119.152 120.400 0.157 0.000 2.057 406 K HA -0.171 4.151 4.320 0.004 0.000 0.207 406 K C 1.963 178.642 176.600 0.132 0.000 1.049 406 K CA 1.776 58.229 56.287 0.277 0.000 0.931 406 K CB -0.315 32.371 32.500 0.310 0.000 0.714 406 K HN 0.642 nan 8.250 nan 0.000 0.440 407 H N -0.019 118.982 119.070 -0.116 0.000 2.395 407 H HA 0.024 4.583 4.556 0.004 0.000 0.299 407 H C 1.925 177.134 175.328 -0.198 0.000 1.070 407 H CA 1.260 57.133 56.048 -0.291 0.000 1.356 407 H CB -0.152 29.336 29.762 -0.457 0.000 1.401 407 H HN 0.254 nan 8.280 nan 0.000 0.524 408 A N 0.483 123.234 122.820 -0.115 0.000 1.908 408 A HA -0.220 4.102 4.320 0.004 0.000 0.218 408 A C 2.070 179.666 177.584 0.019 0.000 1.181 408 A CA 1.584 53.447 52.037 -0.289 0.000 0.627 408 A CB -1.012 17.447 19.000 -0.902 0.000 0.818 408 A HN 0.607 nan 8.150 nan 0.000 0.445 409 W N 0.795 122.105 121.300 0.017 0.000 2.355 409 W HA -0.118 4.544 4.660 0.004 0.000 0.309 409 W C 2.371 178.851 176.519 -0.065 0.000 1.206 409 W CA 1.533 58.926 57.345 0.081 0.000 1.284 409 W CB -0.726 28.773 29.460 0.065 0.000 1.145 409 W HN 0.355 nan 8.180 nan 0.000 0.502 410 R N 0.257 120.645 120.500 -0.188 0.000 2.127 410 R HA -0.191 4.152 4.340 0.004 0.000 0.238 410 R C 1.486 177.591 176.300 -0.324 0.000 1.134 410 R CA 1.777 57.518 56.100 -0.599 0.000 0.975 410 R CB -0.528 28.963 30.300 -1.348 0.000 0.865 410 R HN 0.112 nan 8.270 nan 0.000 0.447 411 N N 0.098 118.686 118.700 -0.187 0.000 2.398 411 N HA 0.022 4.765 4.740 0.004 0.000 0.188 411 N C -0.462 175.018 175.510 -0.050 0.000 1.122 411 N CA 0.535 53.513 53.050 -0.120 0.000 0.866 411 N CB 0.603 39.035 38.487 -0.091 0.000 0.970 411 N HN 0.145 nan 8.380 nan 0.000 0.462 412 A N 0.966 123.810 122.820 0.039 0.000 2.457 412 A HA 0.207 4.530 4.320 0.004 0.000 0.298 412 A C 1.379 178.968 177.584 0.009 0.000 1.288 412 A CA -0.303 51.776 52.037 0.071 0.000 0.956 412 A CB -0.096 19.016 19.000 0.188 0.000 1.135 412 A HN 0.257 nan 8.150 nan 0.000 0.535 413 S N 2.771 118.432 115.700 -0.066 0.000 2.447 413 S HA -0.139 4.333 4.470 0.004 0.000 0.233 413 S C 1.415 175.962 174.600 -0.089 0.000 1.006 413 S CA 0.942 59.093 58.200 -0.081 0.000 0.957 413 S CB -0.211 62.905 63.200 -0.140 0.000 0.773 413 S HN 0.750 nan 8.310 nan 0.000 0.507 414 R N -0.175 120.232 120.500 -0.155 0.000 2.310 414 R HA 0.255 4.597 4.340 0.004 0.000 0.202 414 R C 0.156 176.453 176.300 -0.004 0.000 0.933 414 R CA 0.049 56.055 56.100 -0.156 0.000 1.054 414 R CB -0.242 29.726 30.300 -0.553 0.000 0.985 414 R HN 0.432 nan 8.270 nan 0.000 0.489 415 C N 0.459 119.760 119.300 0.003 0.000 2.239 415 C HA 0.232 4.694 4.460 0.004 0.000 0.325 415 C C 1.884 176.854 174.990 -0.032 0.000 1.231 415 C CA -0.746 58.307 59.018 0.058 0.000 1.652 415 C CB 0.406 28.261 27.740 0.190 0.000 2.284 415 C HN 0.301 nan 8.230 nan 0.000 0.499 416 V N 6.024 125.867 119.914 -0.117 0.000 3.217 416 V HA 0.152 4.274 4.120 0.004 0.000 0.264 416 V C 1.858 177.993 176.094 0.067 0.000 1.135 416 V CA 2.353 64.491 62.300 -0.269 0.000 1.142 416 V CB -0.205 31.480 31.823 -0.229 0.000 0.754 416 V HN 1.072 nan 8.190 nan 0.000 0.484 417 G N -0.837 108.036 108.800 0.121 0.000 3.233 417 G HA2 0.009 3.971 3.960 0.004 0.000 0.227 417 G HA3 0.009 3.971 3.960 0.004 0.000 0.227 417 G C 1.350 176.308 174.900 0.097 0.000 1.175 417 G CA -0.270 44.913 45.100 0.139 0.000 0.781 417 G HN 0.441 nan 8.290 nan 0.000 0.542 418 R N -0.212 120.291 120.500 0.005 0.000 2.285 418 R HA 0.143 4.486 4.340 0.004 0.000 0.213 418 R C 2.076 177.897 176.300 -0.799 0.000 1.068 418 R CA 0.081 55.915 56.100 -0.443 0.000 1.004 418 R CB -0.199 29.929 30.300 -0.285 0.000 0.873 418 R HN 0.431 nan 8.270 nan 0.000 0.467 419 I N 1.062 121.267 120.570 -0.608 0.000 2.399 419 I HA -0.308 3.865 4.170 0.004 0.000 0.254 419 I C 1.402 177.352 176.117 -0.278 0.000 1.146 419 I CA 1.433 62.501 61.300 -0.387 0.000 1.412 419 I CB 0.152 38.124 38.000 -0.046 0.000 1.076 419 I HN 0.214 nan 8.210 nan 0.000 0.432 420 Q N 0.365 119.964 119.800 -0.336 0.000 2.403 420 Q HA -0.106 4.237 4.340 0.004 0.000 0.203 420 Q C 1.621 177.154 176.000 -0.779 0.000 0.932 420 Q CA 0.506 56.111 55.803 -0.330 0.000 0.945 420 Q CB -0.183 28.538 28.738 -0.028 0.000 1.045 420 Q HN 0.804 nan 8.270 nan 0.000 0.511 421 W N 0.975 121.562 121.300 -1.187 0.000 2.350 421 W HA -0.157 4.505 4.660 0.004 0.000 0.289 421 W C 1.268 177.421 176.519 -0.609 0.000 1.215 421 W CA 1.439 57.861 57.345 -1.538 0.000 1.236 421 W CB -1.123 27.630 29.460 -1.178 0.000 1.130 421 W HN 0.148 nan 8.180 nan 0.000 0.541 422 S N 0.316 115.139 115.700 -1.462 0.000 2.562 422 S HA 0.025 4.497 4.470 0.004 0.000 0.221 422 S C 0.863 175.168 174.600 -0.492 0.000 0.975 422 S CA 0.244 57.701 58.200 -1.238 0.000 0.918 422 S CB -0.328 61.962 63.200 -1.516 0.000 0.772 422 S HN 0.284 nan 8.310 nan 0.000 0.531 423 K N 1.050 121.264 120.400 -0.310 0.000 2.357 423 K HA 0.497 4.819 4.320 0.004 0.000 0.251 423 K C -1.557 175.124 176.600 0.135 0.000 1.069 423 K CA -0.702 55.546 56.287 -0.065 0.000 0.994 423 K CB 0.338 32.833 32.500 -0.008 0.000 1.411 423 K HN 0.291 nan 8.250 nan 0.000 0.450 424 L N 3.109 124.397 121.223 0.108 0.000 2.470 424 L HA 0.321 4.663 4.340 0.004 0.000 0.268 424 L C -1.402 175.460 176.870 -0.014 0.000 0.964 424 L CA -0.398 54.535 54.840 0.155 0.000 0.839 424 L CB 2.001 44.227 42.059 0.279 0.000 1.276 424 L HN 0.475 nan 8.230 nan 0.000 0.403 425 Q N 3.259 122.998 119.800 -0.101 0.000 2.294 425 Q HA 0.584 4.927 4.340 0.004 0.000 0.257 425 Q C -1.618 174.044 176.000 -0.563 0.000 0.955 425 Q CA -0.185 55.398 55.803 -0.366 0.000 0.936 425 Q CB 1.360 29.798 28.738 -0.500 0.000 1.188 425 Q HN 0.549 nan 8.270 nan 0.000 0.420 426 V N 6.018 125.619 119.914 -0.521 0.000 2.370 426 V HA 0.421 4.544 4.120 0.004 0.000 0.283 426 V C -0.754 175.012 176.094 -0.547 0.000 1.023 426 V CA -0.548 61.498 62.300 -0.423 0.000 0.857 426 V CB 0.506 32.202 31.823 -0.213 0.000 0.985 426 V HN 0.656 nan 8.190 nan 0.000 0.443 427 F N 2.711 122.544 119.950 -0.195 0.000 2.404 427 F HA 0.394 4.923 4.527 0.004 0.000 0.354 427 F C 0.397 176.044 175.800 -0.254 0.000 1.122 427 F CA -1.156 56.728 58.000 -0.194 0.000 1.080 427 F CB 1.119 40.018 39.000 -0.167 0.000 1.131 427 F HN 0.438 nan 8.300 nan 0.000 0.471 428 D N 3.083 123.463 120.400 -0.034 0.000 2.380 428 D HA 0.395 5.037 4.640 0.004 0.000 0.230 428 D C 0.096 176.234 176.300 -0.270 0.000 1.154 428 D CA -0.052 53.851 54.000 -0.161 0.000 0.859 428 D CB 1.212 41.956 40.800 -0.093 0.000 1.045 428 D HN 0.601 nan 8.370 nan 0.000 0.495 429 A N 4.573 127.051 122.820 -0.570 0.000 2.610 429 A HA 0.174 4.496 4.320 0.004 0.000 0.286 429 A C 1.566 178.862 177.584 -0.479 0.000 1.306 429 A CA -0.391 51.061 52.037 -0.974 0.000 0.942 429 A CB -0.040 17.856 19.000 -1.840 0.000 1.112 429 A HN 0.558 nan 8.150 nan 0.000 0.527 430 R N 0.453 120.798 120.500 -0.258 0.000 2.316 430 R HA -0.062 4.280 4.340 0.004 0.000 0.202 430 R C 0.659 176.911 176.300 -0.080 0.000 1.029 430 R CA 1.123 57.136 56.100 -0.145 0.000 1.018 430 R CB 0.079 30.341 30.300 -0.063 0.000 0.888 430 R HN 0.658 nan 8.270 nan 0.000 0.471 431 D N -0.820 119.566 120.400 -0.023 0.000 2.339 431 D HA -0.057 4.586 4.640 0.004 0.000 0.217 431 D C 0.248 176.626 176.300 0.129 0.000 1.050 431 D CA -0.265 53.772 54.000 0.063 0.000 0.856 431 D CB -0.472 40.388 40.800 0.100 0.000 0.922 431 D HN -0.022 nan 8.370 nan 0.000 0.518 432 C N 1.364 120.734 119.300 0.116 0.000 2.637 432 C HA 0.444 4.906 4.460 0.004 0.000 0.418 432 C C 1.856 177.014 174.990 0.280 0.000 1.319 432 C CA 0.759 59.933 59.018 0.260 0.000 1.949 432 C CB -0.069 27.873 27.740 0.337 0.000 2.639 432 C HN 0.570 nan 8.230 nan 0.000 0.594 433 T N 0.470 115.233 114.554 0.349 0.000 2.969 433 T HA 0.261 4.613 4.350 0.004 0.000 0.258 433 T C 0.338 175.231 174.700 0.321 0.000 0.962 433 T CA 0.612 62.937 62.100 0.375 0.000 0.903 433 T CB -0.088 68.919 68.868 0.231 0.000 1.177 433 T HN 0.858 nan 8.240 nan 0.000 0.511 434 T N -1.679 113.044 114.554 0.281 0.000 2.901 434 T HA 0.812 5.164 4.350 0.004 0.000 0.293 434 T C 1.390 176.189 174.700 0.165 0.000 1.084 434 T CA -0.258 61.954 62.100 0.186 0.000 1.008 434 T CB 1.478 70.464 68.868 0.198 0.000 1.170 434 T HN 0.076 nan 8.240 nan 0.000 0.509 435 A N 0.045 122.936 122.820 0.119 0.000 1.933 435 A HA -0.045 4.277 4.320 0.004 0.000 0.218 435 A C 1.979 179.515 177.584 -0.081 0.000 1.175 435 A CA 1.804 53.881 52.037 0.066 0.000 0.628 435 A CB -1.447 17.661 19.000 0.180 0.000 0.814 435 A HN 1.007 nan 8.150 nan 0.000 0.444 436 H N -0.703 118.410 119.070 0.071 0.000 2.353 436 H HA -0.029 4.530 4.556 0.004 0.000 0.300 436 H C 2.381 177.696 175.328 -0.021 0.000 1.090 436 H CA 1.662 57.685 56.048 -0.042 0.000 1.327 436 H CB -0.293 29.554 29.762 0.142 0.000 1.383 436 H HN 0.485 nan 8.280 nan 0.000 0.508 437 G N 0.077 108.995 108.800 0.197 0.000 2.446 437 G HA2 -0.284 3.679 3.960 0.004 0.000 0.217 437 G HA3 -0.284 3.679 3.960 0.004 0.000 0.217 437 G C 1.627 176.697 174.900 0.282 0.000 1.168 437 G CA 1.093 46.325 45.100 0.220 0.000 0.771 437 G HN 0.290 nan 8.290 nan 0.000 0.551 438 M N -0.501 119.209 119.600 0.183 0.000 2.080 438 M HA -0.010 4.472 4.480 0.004 0.000 0.260 438 M C 2.323 178.683 176.300 0.099 0.000 1.068 438 M CA 1.455 56.807 55.300 0.086 0.000 1.109 438 M CB -0.503 31.915 32.600 -0.303 0.000 1.342 438 M HN 0.295 nan 8.290 nan 0.000 0.405 439 F N 1.337 121.086 119.950 -0.336 0.000 2.091 439 F HA -0.343 4.186 4.527 0.004 0.000 0.299 439 F C 2.181 177.889 175.800 -0.154 0.000 1.103 439 F CA 2.131 59.875 58.000 -0.427 0.000 1.228 439 F CB -0.268 38.100 39.000 -1.053 0.000 0.984 439 F HN 0.190 nan 8.300 nan 0.000 0.477 440 N N -0.572 117.991 118.700 -0.228 0.000 2.084 440 N HA -0.260 4.482 4.740 0.004 0.000 0.190 440 N C 1.791 177.163 175.510 -0.229 0.000 1.030 440 N CA 1.994 54.867 53.050 -0.296 0.000 0.849 440 N CB -0.710 37.674 38.487 -0.171 0.000 1.012 440 N HN 0.492 nan 8.380 nan 0.000 0.423 441 Y N 0.143 120.403 120.300 -0.067 0.000 2.224 441 Y HA -0.044 4.509 4.550 0.004 0.000 0.289 441 Y C 2.087 177.954 175.900 -0.055 0.000 1.146 441 Y CA 0.979 59.053 58.100 -0.043 0.000 1.182 441 Y CB -0.021 38.512 38.460 0.122 0.000 0.983 441 Y HN 0.127 nan 8.280 nan 0.000 0.524 442 I N -1.674 118.989 120.570 0.154 0.000 2.286 442 I HA -0.321 3.852 4.170 0.004 0.000 0.245 442 I C 2.269 178.339 176.117 -0.078 0.000 1.104 442 I CA 0.656 61.990 61.300 0.056 0.000 1.397 442 I CB -0.428 37.607 38.000 0.059 0.000 1.072 442 I HN 0.292 nan 8.210 nan 0.000 0.417 443 C N 0.906 120.045 119.300 -0.270 0.000 2.413 443 C HA -0.165 4.298 4.460 0.004 0.000 0.276 443 C C 2.625 177.524 174.990 -0.150 0.000 1.248 443 C CA 0.997 59.844 59.018 -0.284 0.000 1.742 443 C CB -1.422 26.016 27.740 -0.503 0.000 2.017 443 C HN 0.555 nan 8.230 nan 0.000 0.481 444 N N -0.201 118.394 118.700 -0.174 0.000 2.166 444 N HA -0.133 4.609 4.740 0.004 0.000 0.186 444 N C 1.424 176.842 175.510 -0.152 0.000 1.019 444 N CA 1.438 54.375 53.050 -0.189 0.000 0.856 444 N CB -0.862 37.441 38.487 -0.307 0.000 0.993 444 N HN 0.764 nan 8.380 nan 0.000 0.426 445 H N 0.390 119.322 119.070 -0.230 0.000 2.290 445 H HA -0.045 4.514 4.556 0.004 0.000 0.298 445 H C 1.828 177.204 175.328 0.080 0.000 1.087 445 H CA 1.775 57.779 56.048 -0.073 0.000 1.291 445 H CB 0.062 29.832 29.762 0.012 0.000 1.369 445 H HN -0.090 nan 8.280 nan 0.000 0.492 446 V N 0.910 120.986 119.914 0.270 0.000 2.332 446 V HA -0.266 3.856 4.120 0.004 0.000 0.248 446 V C 2.501 178.682 176.094 0.146 0.000 1.055 446 V CA 2.279 64.696 62.300 0.194 0.000 1.038 446 V CB -0.552 31.306 31.823 0.059 0.000 0.651 446 V HN 0.423 nan 8.190 nan 0.000 0.450 447 K N -0.961 119.493 120.400 0.090 0.000 2.026 447 K HA -0.233 4.089 4.320 0.004 0.000 0.208 447 K C 2.267 178.924 176.600 0.095 0.000 1.048 447 K CA 1.924 58.250 56.287 0.065 0.000 0.929 447 K CB -0.357 32.157 32.500 0.023 0.000 0.713 447 K HN 0.525 nan 8.250 nan 0.000 0.439 448 Y N 0.690 121.007 120.300 0.028 0.000 2.114 448 Y HA -0.225 4.328 4.550 0.004 0.000 0.284 448 Y C 1.979 177.941 175.900 0.103 0.000 1.143 448 Y CA 1.900 60.046 58.100 0.076 0.000 1.135 448 Y CB -0.419 38.129 38.460 0.147 0.000 0.980 448 Y HN 0.153 nan 8.280 nan 0.000 0.499 449 A N -0.884 122.089 122.820 0.256 0.000 1.930 449 A HA -0.137 4.186 4.320 0.004 0.000 0.217 449 A C 2.186 179.828 177.584 0.095 0.000 1.175 449 A CA 2.089 54.240 52.037 0.191 0.000 0.627 449 A CB -1.223 17.954 19.000 0.295 0.000 0.815 449 A HN 0.526 nan 8.150 nan 0.000 0.443 450 T N -0.262 114.347 114.554 0.092 0.000 2.737 450 T HA -0.095 4.258 4.350 0.004 0.000 0.265 450 T C 1.083 175.787 174.700 0.007 0.000 1.038 450 T CA 1.271 63.414 62.100 0.070 0.000 1.144 450 T CB -0.381 68.531 68.868 0.072 0.000 0.866 450 T HN 0.638 nan 8.240 nan 0.000 0.434 451 N N 1.184 119.858 118.700 -0.043 0.000 2.725 451 N HA -0.223 4.519 4.740 0.004 0.000 0.251 451 N C -0.328 175.153 175.510 -0.049 0.000 1.031 451 N CA 0.680 53.679 53.050 -0.085 0.000 0.720 451 N CB -1.522 36.870 38.487 -0.159 0.000 0.930 451 N HN 0.563 nan 8.380 nan 0.000 0.543 452 K N -2.500 117.885 120.400 -0.025 0.000 3.020 452 K HA -0.241 4.081 4.320 0.004 0.000 0.266 452 K C 1.068 177.652 176.600 -0.027 0.000 1.067 452 K CA 1.065 57.339 56.287 -0.022 0.000 0.780 452 K CB -1.776 30.708 32.500 -0.027 0.000 1.220 452 K HN 0.973 nan 8.250 nan 0.000 0.483 453 G N 0.662 109.453 108.800 -0.016 0.000 2.259 453 G HA2 -0.310 3.652 3.960 0.004 0.000 0.217 453 G HA3 -0.310 3.652 3.960 0.004 0.000 0.217 453 G C -0.093 174.793 174.900 -0.024 0.000 1.001 453 G CA 0.108 45.198 45.100 -0.016 0.000 0.627 453 G HN 0.461 nan 8.290 nan 0.000 0.501 454 N N 1.369 120.041 118.700 -0.046 0.000 2.968 454 N HA 0.407 5.150 4.740 0.004 0.000 0.271 454 N C 0.139 175.613 175.510 -0.061 0.000 1.174 454 N CA -0.646 52.358 53.050 -0.076 0.000 1.096 454 N CB -0.123 38.315 38.487 -0.082 0.000 1.403 454 N HN 0.148 nan 8.380 nan 0.000 0.522 455 L N 2.442 123.653 121.223 -0.020 0.000 2.485 455 L HA 0.117 4.459 4.340 0.004 0.000 0.275 455 L C 0.673 177.645 176.870 0.170 0.000 1.207 455 L CA 0.879 55.786 54.840 0.111 0.000 0.855 455 L CB 0.397 42.619 42.059 0.270 0.000 1.114 455 L HN 0.387 nan 8.230 nan 0.000 0.485 456 R N 1.075 121.691 120.500 0.194 0.000 2.513 456 R HA 0.431 4.774 4.340 0.004 0.000 0.301 456 R C -0.527 175.943 176.300 0.284 0.000 0.968 456 R CA -0.649 55.581 56.100 0.217 0.000 0.872 456 R CB 1.765 32.051 30.300 -0.024 0.000 1.177 456 R HN 0.747 nan 8.270 nan 0.000 0.444 457 S N 1.440 117.319 115.700 0.299 0.000 2.564 457 S HA 0.639 5.112 4.470 0.004 0.000 0.278 457 S C -0.002 174.657 174.600 0.099 0.000 1.333 457 S CA -0.520 57.758 58.200 0.130 0.000 1.048 457 S CB 1.535 64.754 63.200 0.032 0.000 0.900 457 S HN 0.729 nan 8.310 nan 0.000 0.505 458 A N 2.339 125.173 122.820 0.023 0.000 2.610 458 A HA 0.812 5.134 4.320 0.004 0.000 0.291 458 A C -1.213 176.380 177.584 0.016 0.000 1.086 458 A CA -0.865 51.115 52.037 -0.094 0.000 0.677 458 A CB 1.209 20.090 19.000 -0.198 0.000 1.278 458 A HN 1.224 nan 8.150 nan 0.000 0.414 459 I N 0.281 120.849 120.570 -0.004 0.000 2.722 459 I HA 0.643 4.815 4.170 0.004 0.000 0.295 459 I C -1.140 175.083 176.117 0.177 0.000 1.161 459 I CA -0.104 61.322 61.300 0.212 0.000 1.032 459 I CB 2.416 40.495 38.000 0.132 0.000 1.244 459 I HN 0.607 nan 8.210 nan 0.000 0.421 460 T N 7.816 122.519 114.554 0.250 0.000 2.792 460 T HA 0.577 4.930 4.350 0.004 0.000 0.280 460 T C -0.388 174.132 174.700 -0.301 0.000 0.990 460 T CA -0.244 61.845 62.100 -0.019 0.000 0.960 460 T CB 0.961 69.821 68.868 -0.014 0.000 0.939 460 T HN 0.299 nan 8.240 nan 0.000 0.439 461 I N 4.015 124.316 120.570 -0.449 0.000 2.354 461 I HA 0.415 4.588 4.170 0.004 0.000 0.286 461 I C -0.563 175.243 176.117 -0.519 0.000 1.007 461 I CA -0.677 60.385 61.300 -0.396 0.000 1.167 461 I CB 0.785 38.528 38.000 -0.429 0.000 1.320 461 I HN 0.465 nan 8.210 nan 0.000 0.458 462 F N 6.636 126.515 119.950 -0.118 0.000 2.375 462 F HA 0.472 5.002 4.527 0.004 0.000 0.317 462 F C -1.908 173.761 175.800 -0.219 0.000 1.124 462 F CA -2.356 55.490 58.000 -0.256 0.000 1.050 462 F CB -0.051 38.831 39.000 -0.197 0.000 1.314 462 F HN 0.211 nan 8.300 nan 0.000 0.511 463 P HA 0.001 nan 4.420 nan 0.000 0.266 463 P C -0.978 176.271 177.300 -0.085 0.000 1.195 463 P CA -0.206 62.737 63.100 -0.262 0.000 0.768 463 P CB 0.243 31.621 31.700 -0.536 0.000 0.838 464 Q N 2.931 122.631 119.800 -0.168 0.000 2.524 464 Q HA 0.070 4.413 4.340 0.004 0.000 0.246 464 Q C 0.153 176.037 176.000 -0.193 0.000 1.063 464 Q CA -0.435 55.072 55.803 -0.492 0.000 0.945 464 Q CB 0.579 28.733 28.738 -0.975 0.000 1.292 464 Q HN 0.315 nan 8.270 nan 0.000 0.518 465 R N 0.534 120.920 120.500 -0.191 0.000 2.585 465 R HA -0.032 4.310 4.340 0.004 0.000 0.275 465 R C 0.375 176.632 176.300 -0.072 0.000 1.018 465 R CA 1.131 57.192 56.100 -0.066 0.000 1.072 465 R CB 0.487 30.740 30.300 -0.079 0.000 0.953 465 R HN 0.961 nan 8.270 nan 0.000 0.419 466 T N -0.523 114.031 114.554 0.001 0.000 3.571 466 T HA 0.004 4.357 4.350 0.004 0.000 0.217 466 T C 0.890 175.595 174.700 0.009 0.000 0.925 466 T CA 0.323 62.416 62.100 -0.013 0.000 1.376 466 T CB -0.217 68.641 68.868 -0.018 0.000 1.375 466 T HN 0.717 nan 8.240 nan 0.000 0.404 467 D N 0.653 121.087 120.400 0.056 0.000 2.369 467 D HA 0.313 4.955 4.640 0.004 0.000 0.211 467 D C 1.602 177.938 176.300 0.061 0.000 1.077 467 D CA 0.544 54.581 54.000 0.063 0.000 0.842 467 D CB -0.364 40.489 40.800 0.089 0.000 0.947 467 D HN 0.908 nan 8.370 nan 0.000 0.509 468 G N 0.866 109.704 108.800 0.062 0.000 2.179 468 G HA2 -0.375 3.587 3.960 0.004 0.000 0.260 468 G HA3 -0.375 3.587 3.960 0.004 0.000 0.260 468 G C 1.004 175.913 174.900 0.014 0.000 0.977 468 G CA 0.503 45.620 45.100 0.029 0.000 0.641 468 G HN 0.462 nan 8.290 nan 0.000 0.533 469 K N -0.638 119.790 120.400 0.046 0.000 2.358 469 K HA 0.257 4.579 4.320 0.004 0.000 0.197 469 K C 0.639 177.065 176.600 -0.289 0.000 1.025 469 K CA 0.329 56.560 56.287 -0.094 0.000 1.104 469 K CB 0.325 32.771 32.500 -0.090 0.000 0.855 469 K HN 0.533 nan 8.250 nan 0.000 0.531 470 H N 0.122 119.187 119.070 -0.008 0.000 2.637 470 H HA 0.171 4.729 4.556 0.004 0.000 0.245 470 H C -1.118 174.213 175.328 0.004 0.000 1.190 470 H CA -0.770 55.271 56.048 -0.011 0.000 0.934 470 H CB 0.268 30.042 29.762 0.020 0.000 1.950 470 H HN -0.018 nan 8.280 nan 0.000 0.614 471 D N 0.507 120.948 120.400 0.068 0.000 2.424 471 D HA 0.005 4.647 4.640 0.004 0.000 0.244 471 D C -0.001 176.325 176.300 0.043 0.000 1.134 471 D CA 0.332 54.395 54.000 0.105 0.000 0.881 471 D CB 0.474 41.311 40.800 0.061 0.000 1.191 471 D HN 0.117 nan 8.370 nan 0.000 0.445 472 F N 2.537 122.517 119.950 0.051 0.000 2.427 472 F HA 0.332 4.862 4.527 0.004 0.000 0.352 472 F C 1.076 176.895 175.800 0.033 0.000 1.100 472 F CA -0.009 58.006 58.000 0.025 0.000 1.191 472 F CB 0.634 39.654 39.000 0.033 0.000 1.128 472 F HN -0.131 nan 8.300 nan 0.000 0.533 473 R N 1.884 122.471 120.500 0.146 0.000 2.626 473 R HA 0.465 4.807 4.340 0.004 0.000 0.274 473 R C -1.698 174.715 176.300 0.189 0.000 1.031 473 R CA -0.947 55.246 56.100 0.155 0.000 0.898 473 R CB 1.885 32.274 30.300 0.148 0.000 1.222 473 R HN 0.345 nan 8.270 nan 0.000 0.455 474 V N 3.125 123.132 119.914 0.155 0.000 2.406 474 V HA 0.138 4.260 4.120 0.004 0.000 0.272 474 V C 0.485 176.752 176.094 0.287 0.000 1.043 474 V CA -0.371 62.033 62.300 0.174 0.000 0.915 474 V CB 1.077 32.945 31.823 0.075 0.000 0.988 474 V HN 0.724 nan 8.190 nan 0.000 0.466 475 W N 2.266 123.605 121.300 0.065 0.000 2.467 475 W HA 0.021 4.683 4.660 0.004 0.000 0.275 475 W C 1.063 177.645 176.519 0.105 0.000 1.239 475 W CA -0.370 57.094 57.345 0.198 0.000 1.266 475 W CB -0.735 28.967 29.460 0.403 0.000 1.112 475 W HN 0.524 nan 8.180 nan 0.000 0.576 476 N N 0.231 118.986 118.700 0.093 0.000 2.407 476 N HA -0.018 4.724 4.740 0.004 0.000 0.250 476 N C 1.352 176.709 175.510 -0.255 0.000 1.236 476 N CA 0.942 53.743 53.050 -0.416 0.000 0.879 476 N CB 0.713 39.032 38.487 -0.279 0.000 1.088 476 N HN -0.079 nan 8.380 nan 0.000 0.450 477 S N 1.182 116.703 115.700 -0.299 0.000 2.436 477 S HA -0.054 4.418 4.470 0.004 0.000 0.228 477 S C 0.283 174.779 174.600 -0.173 0.000 1.014 477 S CA 0.663 58.766 58.200 -0.162 0.000 0.950 477 S CB 0.039 63.198 63.200 -0.068 0.000 0.784 477 S HN 0.658 nan 8.310 nan 0.000 0.504 478 Q N -0.583 119.092 119.800 -0.207 0.000 2.421 478 Q HA 0.526 4.868 4.340 0.004 0.000 0.280 478 Q C 0.256 176.107 176.000 -0.248 0.000 1.085 478 Q CA -0.553 55.120 55.803 -0.216 0.000 0.807 478 Q CB 2.007 30.654 28.738 -0.152 0.000 1.405 478 Q HN 0.085 nan 8.270 nan 0.000 0.419 479 L N 0.608 121.684 121.223 -0.245 0.000 2.042 479 L HA -0.038 4.305 4.340 0.004 0.000 0.210 479 L C 0.518 177.230 176.870 -0.263 0.000 1.076 479 L CA 1.376 56.087 54.840 -0.214 0.000 0.749 479 L CB -0.094 41.842 42.059 -0.204 0.000 0.893 479 L HN 0.511 nan 8.230 nan 0.000 0.432 480 I N -0.187 120.140 120.570 -0.405 0.000 2.389 480 I HA 0.364 4.536 4.170 0.004 0.000 0.288 480 I C -0.268 175.251 176.117 -0.997 0.000 0.999 480 I CA -0.287 60.612 61.300 -0.668 0.000 1.129 480 I CB 1.443 38.982 38.000 -0.769 0.000 1.288 480 I HN 0.063 nan 8.210 nan 0.000 0.444 481 R N 4.234 124.283 120.500 -0.752 0.000 2.734 481 R HA 0.495 4.838 4.340 0.004 0.000 0.271 481 R C -1.703 174.347 176.300 -0.416 0.000 1.021 481 R CA -1.084 54.667 56.100 -0.581 0.000 0.893 481 R CB 2.293 32.465 30.300 -0.214 0.000 1.244 481 R HN 0.381 nan 8.270 nan 0.000 0.464 482 Y N 0.284 120.607 120.300 0.038 0.000 2.334 482 Y HA 0.469 5.021 4.550 0.004 0.000 0.328 482 Y C 0.861 176.818 175.900 0.096 0.000 1.130 482 Y CA -0.748 57.431 58.100 0.132 0.000 1.163 482 Y CB 1.571 40.211 38.460 0.300 0.000 1.207 482 Y HN 0.656 nan 8.280 nan 0.000 0.471 483 A N 1.715 124.685 122.820 0.250 0.000 2.448 483 A HA 0.533 4.855 4.320 0.004 0.000 0.239 483 A C 0.463 177.943 177.584 -0.173 0.000 1.080 483 A CA 0.444 52.471 52.037 -0.017 0.000 0.779 483 A CB -0.284 18.718 19.000 0.004 0.000 1.026 483 A HN 0.892 nan 8.150 nan 0.000 0.499 484 G N -0.672 107.881 108.800 -0.413 0.000 2.638 484 G HA2 0.592 4.554 3.960 0.004 0.000 0.302 484 G HA3 0.592 4.554 3.960 0.004 0.000 0.302 484 G C -1.533 173.070 174.900 -0.495 0.000 1.365 484 G CA -0.351 44.550 45.100 -0.332 0.000 0.987 484 G HN 0.564 nan 8.290 nan 0.000 0.495 485 Y N 0.589 120.909 120.300 0.034 0.000 2.346 485 Y HA 0.495 5.048 4.550 0.004 0.000 0.332 485 Y C 0.250 176.152 175.900 0.004 0.000 0.985 485 Y CA -1.107 57.008 58.100 0.026 0.000 1.112 485 Y CB 2.644 41.119 38.460 0.025 0.000 1.170 485 Y HN 0.484 nan 8.280 nan 0.000 0.447 486 K N 3.122 123.602 120.400 0.133 0.000 2.234 486 K HA 0.282 4.605 4.320 0.004 0.000 0.282 486 K C -0.496 176.148 176.600 0.073 0.000 1.039 486 K CA -0.310 56.022 56.287 0.076 0.000 0.928 486 K CB 0.642 33.170 32.500 0.046 0.000 1.039 486 K HN 0.501 nan 8.250 nan 0.000 0.470 487 Q N 4.213 124.042 119.800 0.048 0.000 2.205 487 Q HA 0.234 4.577 4.340 0.004 0.000 0.249 487 Q C -1.783 174.227 176.000 0.016 0.000 0.948 487 Q CA -2.161 53.659 55.803 0.028 0.000 0.895 487 Q CB 0.614 29.361 28.738 0.016 0.000 1.249 487 Q HN 0.470 nan 8.270 nan 0.000 0.458 488 P HA -0.162 nan 4.420 nan 0.000 0.219 488 P C 0.448 177.750 177.300 0.003 0.000 1.146 488 P CA 1.361 64.463 63.100 0.004 0.000 0.808 488 P CB 0.201 31.899 31.700 -0.003 0.000 0.779 489 D N -1.924 118.478 120.400 0.003 0.000 2.336 489 D HA 0.069 4.711 4.640 0.004 0.000 0.229 489 D C 1.462 177.765 176.300 0.006 0.000 1.061 489 D CA 0.618 54.619 54.000 0.002 0.000 0.875 489 D CB -0.837 39.963 40.800 -0.001 0.000 0.904 489 D HN 0.229 nan 8.370 nan 0.000 0.525 490 G N 0.150 108.956 108.800 0.010 0.000 2.241 490 G HA2 -0.309 3.654 3.960 0.004 0.000 0.244 490 G HA3 -0.309 3.654 3.960 0.004 0.000 0.244 490 G C 0.502 175.410 174.900 0.013 0.000 0.998 490 G CA 0.457 45.565 45.100 0.012 0.000 0.621 490 G HN 0.865 nan 8.290 nan 0.000 0.519 491 S N 0.012 115.719 115.700 0.011 0.000 2.600 491 S HA 0.618 5.091 4.470 0.004 0.000 0.265 491 S C 0.069 174.679 174.600 0.017 0.000 1.325 491 S CA 0.852 59.058 58.200 0.011 0.000 1.002 491 S CB 1.684 64.889 63.200 0.008 0.000 0.921 491 S HN 0.756 nan 8.310 nan 0.000 0.554 492 T N 2.284 116.845 114.554 0.011 0.000 2.824 492 T HA 0.511 4.863 4.350 0.004 0.000 0.282 492 T C -0.813 173.895 174.700 0.014 0.000 0.993 492 T CA -0.591 61.518 62.100 0.015 0.000 0.967 492 T CB 1.184 70.044 68.868 -0.014 0.000 0.960 492 T HN 0.590 nan 8.240 nan 0.000 0.441 493 L N 3.419 124.686 121.223 0.074 0.000 2.289 493 L HA 0.742 5.084 4.340 0.004 0.000 0.285 493 L C 0.749 177.676 176.870 0.095 0.000 1.049 493 L CA 1.116 56.011 54.840 0.092 0.000 0.804 493 L CB -0.019 42.131 42.059 0.151 0.000 1.195 493 L HN 1.015 nan 8.230 nan 0.000 0.428 494 G N 4.086 112.872 108.800 -0.024 0.000 2.553 494 G HA2 -0.249 3.714 3.960 0.004 0.000 0.242 494 G HA3 -0.249 3.714 3.960 0.004 0.000 0.242 494 G C -0.630 174.017 174.900 -0.422 0.000 1.277 494 G CA 0.025 45.062 45.100 -0.105 0.000 0.910 494 G HN 0.881 nan 8.290 nan 0.000 0.576 495 D N 1.399 121.644 120.400 -0.259 0.000 2.339 495 D HA 0.500 5.143 4.640 0.004 0.000 0.241 495 D C -0.846 175.371 176.300 -0.138 0.000 1.183 495 D CA -1.909 51.908 54.000 -0.305 0.000 0.859 495 D CB 1.238 42.167 40.800 0.214 0.000 1.067 495 D HN 0.008 nan 8.370 nan 0.000 0.484 496 P HA -0.054 nan 4.420 nan 0.000 0.222 496 P C 0.920 178.224 177.300 0.008 0.000 1.147 496 P CA 0.795 63.861 63.100 -0.058 0.000 0.790 496 P CB 0.233 31.902 31.700 -0.051 0.000 0.780 497 A N -0.217 122.630 122.820 0.046 0.000 2.019 497 A HA -0.162 4.160 4.320 0.004 0.000 0.219 497 A C 1.777 179.420 177.584 0.098 0.000 1.164 497 A CA 1.554 53.646 52.037 0.091 0.000 0.644 497 A CB -0.938 18.145 19.000 0.137 0.000 0.805 497 A HN 0.156 nan 8.150 nan 0.000 0.449 498 N N -0.609 118.137 118.700 0.077 0.000 2.214 498 N HA 0.128 4.870 4.740 0.004 0.000 0.214 498 N C 1.214 176.747 175.510 0.037 0.000 1.132 498 N CA 0.321 53.423 53.050 0.086 0.000 0.856 498 N CB 0.534 39.079 38.487 0.097 0.000 1.020 498 N HN 0.210 nan 8.380 nan 0.000 0.509 499 V N 1.186 121.102 119.914 0.003 0.000 2.252 499 V HA -0.292 3.830 4.120 0.004 0.000 0.249 499 V C 2.603 178.674 176.094 -0.038 0.000 1.056 499 V CA 1.865 64.145 62.300 -0.034 0.000 1.022 499 V CB -0.448 31.369 31.823 -0.010 0.000 0.641 499 V HN 0.369 nan 8.190 nan 0.000 0.445 500 Q N -0.834 118.958 119.800 -0.013 0.000 2.030 500 Q HA -0.262 4.080 4.340 0.004 0.000 0.204 500 Q C 2.185 178.050 176.000 -0.225 0.000 0.986 500 Q CA 2.414 58.164 55.803 -0.088 0.000 0.843 500 Q CB -0.272 28.452 28.738 -0.023 0.000 0.904 500 Q HN 0.619 nan 8.270 nan 0.000 0.420 501 F N 0.878 120.621 119.950 -0.345 0.000 2.171 501 F HA -0.189 4.341 4.527 0.004 0.000 0.300 501 F C 2.114 177.758 175.800 -0.262 0.000 1.090 501 F CA 1.925 59.675 58.000 -0.417 0.000 1.293 501 F CB -0.480 38.376 39.000 -0.241 0.000 1.013 501 F HN 0.044 nan 8.300 nan 0.000 0.486 502 T N 0.197 114.653 114.554 -0.163 0.000 2.720 502 T HA -0.218 4.134 4.350 0.004 0.000 0.268 502 T C 1.706 176.304 174.700 -0.171 0.000 1.037 502 T CA 1.881 63.856 62.100 -0.208 0.000 1.144 502 T CB -0.361 68.398 68.868 -0.181 0.000 0.864 502 T HN 0.417 nan 8.240 nan 0.000 0.444 503 E N 0.497 120.606 120.200 -0.151 0.000 2.110 503 E HA -0.052 4.300 4.350 0.004 0.000 0.193 503 E C 2.170 178.667 176.600 -0.171 0.000 0.988 503 E CA 0.822 57.158 56.400 -0.107 0.000 0.804 503 E CB -0.282 29.365 29.700 -0.089 0.000 0.745 503 E HN 0.487 nan 8.360 nan 0.000 0.458 504 I N 0.698 121.088 120.570 -0.301 0.000 2.179 504 I HA -0.322 3.851 4.170 0.004 0.000 0.242 504 I C 2.439 178.368 176.117 -0.314 0.000 1.088 504 I CA 0.707 61.821 61.300 -0.310 0.000 1.357 504 I CB -0.294 37.465 38.000 -0.401 0.000 1.051 504 I HN 0.257 nan 8.210 nan 0.000 0.409 505 C N 0.832 119.854 119.300 -0.464 0.000 2.413 505 C HA -0.168 4.294 4.460 0.004 0.000 0.276 505 C C 2.731 177.694 174.990 -0.046 0.000 1.236 505 C CA 0.671 59.472 59.018 -0.361 0.000 1.735 505 C CB -0.847 26.558 27.740 -0.559 0.000 2.031 505 C HN 0.425 nan 8.230 nan 0.000 0.474 506 I N 0.420 121.027 120.570 0.061 0.000 2.163 506 I HA -0.314 3.858 4.170 0.004 0.000 0.243 506 I C 2.789 178.903 176.117 -0.005 0.000 1.085 506 I CA 1.857 63.219 61.300 0.104 0.000 1.347 506 I CB -0.694 37.369 38.000 0.105 0.000 1.044 506 I HN 0.484 nan 8.210 nan 0.000 0.408 507 Q N 0.465 120.226 119.800 -0.064 0.000 2.135 507 Q HA -0.251 4.092 4.340 0.004 0.000 0.204 507 Q C 1.946 177.879 176.000 -0.113 0.000 0.981 507 Q CA 1.301 57.045 55.803 -0.099 0.000 0.856 507 Q CB 0.092 28.749 28.738 -0.135 0.000 0.902 507 Q HN 0.464 nan 8.270 nan 0.000 0.425 508 Q N -1.219 118.510 119.800 -0.117 0.000 2.482 508 Q HA 0.047 4.389 4.340 0.004 0.000 0.209 508 Q C 1.015 176.963 176.000 -0.087 0.000 0.961 508 Q CA 1.027 56.758 55.803 -0.120 0.000 0.945 508 Q CB 0.808 29.454 28.738 -0.153 0.000 1.012 508 Q HN 0.619 nan 8.270 nan 0.000 0.515 509 G N -0.435 108.339 108.800 -0.043 0.000 2.192 509 G HA2 -0.208 3.754 3.960 0.004 0.000 0.193 509 G HA3 -0.208 3.754 3.960 0.004 0.000 0.193 509 G C -0.505 174.420 174.900 0.041 0.000 0.999 509 G CA -0.280 44.806 45.100 -0.024 0.000 0.659 509 G HN 0.292 nan 8.290 nan 0.000 0.503 510 W N 3.868 125.094 121.300 -0.122 0.000 2.308 510 W HA 0.591 5.254 4.660 0.004 0.000 0.324 510 W C 0.160 176.648 176.519 -0.053 0.000 1.387 510 W CA -0.578 56.712 57.345 -0.092 0.000 1.250 510 W CB 0.686 30.087 29.460 -0.097 0.000 1.257 510 W HN -0.072 nan 8.180 nan 0.000 0.554 511 K N 6.603 126.729 120.400 -0.457 0.000 2.250 511 K HA 0.394 4.716 4.320 0.004 0.000 0.285 511 K C -0.057 175.951 176.600 -0.986 0.000 1.097 511 K CA -0.242 55.732 56.287 -0.521 0.000 0.913 511 K CB 0.293 32.604 32.500 -0.314 0.000 1.179 511 K HN 0.489 nan 8.250 nan 0.000 0.462 512 A N 4.904 127.198 122.820 -0.878 0.000 2.409 512 A HA 0.333 4.655 4.320 0.004 0.000 0.267 512 A C -1.291 175.968 177.584 -0.542 0.000 1.127 512 A CA -1.039 50.391 52.037 -1.011 0.000 0.795 512 A CB 0.214 19.014 19.000 -0.334 0.000 1.061 512 A HN 0.373 nan 8.150 nan 0.000 0.502 513 P HA -0.056 nan 4.420 nan 0.000 0.223 513 P C -0.021 177.148 177.300 -0.218 0.000 1.151 513 P CA 0.343 63.325 63.100 -0.198 0.000 0.787 513 P CB 0.032 31.709 31.700 -0.038 0.000 0.788 514 R N -1.425 118.867 120.500 -0.347 0.000 3.336 514 R HA -0.101 4.241 4.340 0.004 0.000 0.260 514 R C 0.671 176.799 176.300 -0.287 0.000 1.032 514 R CA 0.261 55.925 56.100 -0.727 0.000 0.693 514 R CB -2.422 27.466 30.300 -0.686 0.000 1.134 514 R HN 0.361 nan 8.270 nan 0.000 0.433 515 G N -0.618 108.179 108.800 -0.005 0.000 2.887 515 G HA2 0.427 4.389 3.960 0.004 0.000 0.277 515 G HA3 0.427 4.389 3.960 0.004 0.000 0.277 515 G C 0.184 175.168 174.900 0.140 0.000 1.346 515 G CA -0.529 44.607 45.100 0.060 0.000 1.058 515 G HN 0.199 nan 8.290 nan 0.000 0.535 516 R N -1.682 118.830 120.500 0.020 0.000 2.210 516 R HA 0.229 4.572 4.340 0.004 0.000 0.203 516 R C -0.142 175.830 176.300 -0.547 0.000 1.010 516 R CA 0.633 56.607 56.100 -0.211 0.000 1.008 516 R CB -0.057 30.048 30.300 -0.324 0.000 0.923 516 R HN 0.330 nan 8.270 nan 0.000 0.469 517 F N 1.034 120.999 119.950 0.025 0.000 2.593 517 F HA 0.288 4.817 4.527 0.004 0.000 0.336 517 F C -1.106 174.754 175.800 0.100 0.000 1.491 517 F CA -1.179 56.620 58.000 -0.334 0.000 1.114 517 F CB 0.915 39.484 39.000 -0.719 0.000 1.468 517 F HN -0.202 nan 8.300 nan 0.000 0.579 518 D N 1.733 122.407 120.400 0.456 0.000 2.295 518 D HA 0.196 4.838 4.640 0.004 0.000 0.248 518 D C 0.178 176.827 176.300 0.582 0.000 1.154 518 D CA 0.017 54.333 54.000 0.526 0.000 0.857 518 D CB 2.315 43.473 40.800 0.597 0.000 1.117 518 D HN -0.024 nan 8.370 nan 0.000 0.468 519 V N 3.764 123.959 119.914 0.469 0.000 2.529 519 V HA -0.008 4.114 4.120 0.004 0.000 0.292 519 V C 1.001 177.168 176.094 0.121 0.000 1.028 519 V CA -0.275 62.154 62.300 0.215 0.000 1.074 519 V CB 0.196 32.092 31.823 0.121 0.000 0.958 519 V HN 0.356 nan 8.190 nan 0.000 0.481 520 L N 8.520 129.701 121.223 -0.070 0.000 2.467 520 L HA 0.279 4.622 4.340 0.004 0.000 0.270 520 L C -1.672 175.017 176.870 -0.301 0.000 1.205 520 L CA -1.232 53.413 54.840 -0.325 0.000 0.828 520 L CB 0.546 42.514 42.059 -0.152 0.000 1.101 520 L HN 0.490 nan 8.230 nan 0.000 0.479 521 P HA 0.184 nan 4.420 nan 0.000 0.276 521 P C -0.917 176.328 177.300 -0.093 0.000 1.252 521 P CA -0.506 62.418 63.100 -0.292 0.000 0.802 521 P CB 0.750 32.163 31.700 -0.478 0.000 1.035 522 L N 1.176 122.419 121.223 0.034 0.000 2.397 522 L HA 0.249 4.591 4.340 0.004 0.000 0.271 522 L C 0.456 177.390 176.870 0.107 0.000 1.148 522 L CA -0.580 54.337 54.840 0.129 0.000 0.825 522 L CB 0.163 42.351 42.059 0.215 0.000 1.117 522 L HN 0.236 nan 8.230 nan 0.000 0.456 523 L N 5.188 126.504 121.223 0.156 0.000 2.345 523 L HA 0.522 4.865 4.340 0.004 0.000 0.274 523 L C -0.828 176.022 176.870 -0.033 0.000 0.999 523 L CA -0.015 54.827 54.840 0.002 0.000 0.849 523 L CB 1.068 43.148 42.059 0.035 0.000 1.220 523 L HN 0.371 nan 8.230 nan 0.000 0.422 524 L N 4.388 125.565 121.223 -0.076 0.000 2.362 524 L HA 0.588 4.930 4.340 0.004 0.000 0.275 524 L C -0.434 176.331 176.870 -0.175 0.000 0.998 524 L CA -0.559 54.252 54.840 -0.048 0.000 0.820 524 L CB 1.988 44.077 42.059 0.049 0.000 1.270 524 L HN 0.570 nan 8.230 nan 0.000 0.415 525 Q N 2.897 122.604 119.800 -0.155 0.000 2.341 525 Q HA 0.734 5.076 4.340 0.004 0.000 0.268 525 Q C -1.387 174.452 176.000 -0.268 0.000 1.013 525 Q CA -0.597 55.088 55.803 -0.196 0.000 0.798 525 Q CB 2.104 30.830 28.738 -0.020 0.000 1.253 525 Q HN 0.773 nan 8.270 nan 0.000 0.457 526 A N 4.250 126.839 122.820 -0.386 0.000 2.318 526 A HA 0.370 4.692 4.320 0.004 0.000 0.324 526 A C 0.193 177.271 177.584 -0.843 0.000 1.170 526 A CA -0.358 51.173 52.037 -0.843 0.000 0.810 526 A CB 0.659 19.421 19.000 -0.397 0.000 1.198 526 A HN 1.131 nan 8.150 nan 0.000 0.484 527 N N 1.039 118.899 118.700 -1.400 0.000 2.725 527 N HA -0.255 4.488 4.740 0.004 0.000 0.249 527 N C 1.009 176.399 175.510 -0.200 0.000 1.103 527 N CA 1.360 54.120 53.050 -0.483 0.000 0.707 527 N CB -0.680 37.707 38.487 -0.168 0.000 1.043 527 N HN 2.214 nan 8.380 nan 0.000 0.553 528 G N -1.205 107.458 108.800 -0.229 0.000 2.184 528 G HA2 -0.327 3.635 3.960 0.004 0.000 0.264 528 G HA3 -0.327 3.635 3.960 0.004 0.000 0.264 528 G C 0.178 175.038 174.900 -0.066 0.000 0.975 528 G CA 0.525 45.545 45.100 -0.133 0.000 0.642 528 G HN 0.584 nan 8.290 nan 0.000 0.536 529 N N 1.392 120.028 118.700 -0.107 0.000 2.399 529 N HA 0.249 4.991 4.740 0.004 0.000 0.250 529 N C 0.028 175.493 175.510 -0.075 0.000 1.272 529 N CA -0.118 52.894 53.050 -0.064 0.000 0.928 529 N CB 0.293 38.731 38.487 -0.083 0.000 1.158 529 N HN 0.209 nan 8.380 nan 0.000 0.463 530 D N 1.320 121.682 120.400 -0.064 0.000 2.472 530 D HA 0.076 4.718 4.640 0.004 0.000 0.237 530 D C -1.823 174.240 176.300 -0.396 0.000 1.141 530 D CA -0.311 53.526 54.000 -0.271 0.000 0.875 530 D CB 0.064 40.868 40.800 0.007 0.000 1.192 530 D HN 0.293 nan 8.370 nan 0.000 0.450 531 P HA 0.184 nan 4.420 nan 0.000 0.274 531 P C -0.701 176.343 177.300 -0.427 0.000 1.237 531 P CA -0.311 62.376 63.100 -0.689 0.000 0.793 531 P CB 1.121 31.967 31.700 -1.423 0.000 0.977 532 E N 0.576 120.577 120.200 -0.331 0.000 2.238 532 E HA 0.453 4.806 4.350 0.004 0.000 0.267 532 E C -0.607 175.664 176.600 -0.550 0.000 0.887 532 E CA -0.934 55.231 56.400 -0.392 0.000 0.769 532 E CB 1.732 31.223 29.700 -0.348 0.000 1.187 532 E HN 0.348 nan 8.360 nan 0.000 0.416 533 L N 2.934 123.742 121.223 -0.691 0.000 2.326 533 L HA 0.470 4.813 4.340 0.004 0.000 0.278 533 L C -0.942 175.310 176.870 -1.030 0.000 1.092 533 L CA -0.189 54.286 54.840 -0.609 0.000 0.810 533 L CB 0.294 42.129 42.059 -0.374 0.000 1.153 533 L HN 0.468 nan 8.230 nan 0.000 0.439 534 F N 0.975 120.719 119.950 -0.343 0.000 2.596 534 F HA 0.306 4.835 4.527 0.004 0.000 0.311 534 F C -0.144 175.460 175.800 -0.327 0.000 1.116 534 F CA -0.649 57.005 58.000 -0.577 0.000 0.957 534 F CB 1.779 40.071 39.000 -1.180 0.000 1.250 534 F HN 0.346 nan 8.300 nan 0.000 0.444 535 Q N 3.915 123.683 119.800 -0.053 0.000 2.303 535 Q HA 0.516 4.858 4.340 0.004 0.000 0.257 535 Q C -0.612 175.569 176.000 0.302 0.000 0.941 535 Q CA -0.579 55.300 55.803 0.126 0.000 0.931 535 Q CB 1.053 29.887 28.738 0.159 0.000 1.215 535 Q HN 0.701 nan 8.270 nan 0.000 0.437 536 I N 6.667 127.430 120.570 0.322 0.000 2.683 536 I HA 0.027 4.199 4.170 0.004 0.000 0.286 536 I C -1.909 174.345 176.117 0.229 0.000 1.175 536 I CA -1.656 59.836 61.300 0.319 0.000 1.429 536 I CB 0.298 38.394 38.000 0.159 0.000 1.371 536 I HN 0.493 nan 8.210 nan 0.000 0.569 537 P HA 0.018 nan 4.420 nan 0.000 0.261 537 P C -2.001 175.365 177.300 0.110 0.000 1.183 537 P CA -0.824 62.366 63.100 0.149 0.000 0.761 537 P CB 0.069 31.833 31.700 0.107 0.000 0.785 538 P HA -0.221 nan 4.420 nan 0.000 0.217 538 P C 1.340 178.685 177.300 0.075 0.000 1.148 538 P CA 1.415 64.573 63.100 0.098 0.000 0.828 538 P CB -0.210 31.550 31.700 0.100 0.000 0.783 539 E N -0.597 119.642 120.200 0.065 0.000 2.409 539 E HA -0.125 4.227 4.350 0.004 0.000 0.198 539 E C 1.264 177.889 176.600 0.040 0.000 1.024 539 E CA 0.953 57.382 56.400 0.048 0.000 0.861 539 E CB -0.806 28.919 29.700 0.041 0.000 0.788 539 E HN 0.215 nan 8.360 nan 0.000 0.521 540 L N 0.900 122.149 121.223 0.043 0.000 2.529 540 L HA 0.105 4.447 4.340 0.004 0.000 0.223 540 L C 0.594 177.488 176.870 0.040 0.000 1.113 540 L CA 0.312 55.172 54.840 0.034 0.000 0.861 540 L CB 0.504 42.576 42.059 0.021 0.000 1.012 540 L HN -0.107 nan 8.230 nan 0.000 0.461 541 V N 1.709 121.651 119.914 0.048 0.000 2.304 541 V HA 0.190 4.313 4.120 0.004 0.000 0.262 541 V C 0.002 176.134 176.094 0.062 0.000 1.061 541 V CA -0.755 61.574 62.300 0.049 0.000 0.872 541 V CB 1.027 32.878 31.823 0.046 0.000 1.077 541 V HN -0.010 nan 8.190 nan 0.000 0.480 542 L N 5.815 127.077 121.223 0.064 0.000 2.360 542 L HA 0.448 4.790 4.340 0.004 0.000 0.276 542 L C 0.171 177.078 176.870 0.061 0.000 1.121 542 L CA 0.707 55.575 54.840 0.047 0.000 0.845 542 L CB 0.407 42.486 42.059 0.033 0.000 1.143 542 L HN 0.653 nan 8.230 nan 0.000 0.452 543 E N 3.251 123.468 120.200 0.028 0.000 2.336 543 E HA 0.624 4.976 4.350 0.004 0.000 0.267 543 E C -1.475 175.075 176.600 -0.084 0.000 0.906 543 E CA -1.023 55.392 56.400 0.025 0.000 0.781 543 E CB 2.508 32.261 29.700 0.088 0.000 1.261 543 E HN 0.357 nan 8.360 nan 0.000 0.436 544 V N 2.854 122.691 119.914 -0.128 0.000 2.443 544 V HA 0.311 4.433 4.120 0.004 0.000 0.293 544 V C -2.428 173.634 176.094 -0.054 0.000 1.021 544 V CA -2.032 60.143 62.300 -0.209 0.000 0.848 544 V CB 1.357 32.820 31.823 -0.599 0.000 0.998 544 V HN 0.532 nan 8.190 nan 0.000 0.424 545 P HA 0.283 nan 4.420 nan 0.000 0.276 545 P C -0.690 176.657 177.300 0.078 0.000 1.230 545 P CA -0.184 62.923 63.100 0.011 0.000 0.776 545 P CB 0.608 32.315 31.700 0.010 0.000 0.888 546 I N 4.501 125.162 120.570 0.153 0.000 2.342 546 I HA 0.330 4.502 4.170 0.004 0.000 0.291 546 I C 1.154 177.465 176.117 0.323 0.000 1.010 546 I CA -0.251 61.206 61.300 0.262 0.000 1.308 546 I CB 0.111 38.354 38.000 0.405 0.000 1.400 546 I HN 0.460 nan 8.210 nan 0.000 0.488 547 R N 5.313 125.960 120.500 0.246 0.000 2.855 547 R HA 0.525 4.867 4.340 0.004 0.000 0.266 547 R C -1.251 175.094 176.300 0.075 0.000 1.034 547 R CA -0.698 55.556 56.100 0.255 0.000 0.944 547 R CB 2.176 32.603 30.300 0.212 0.000 1.219 547 R HN 0.604 nan 8.270 nan 0.000 0.474 548 H N 1.397 120.378 119.070 -0.149 0.000 2.524 548 H HA 0.314 4.873 4.556 0.004 0.000 0.353 548 H C -1.801 173.248 175.328 -0.465 0.000 1.136 548 H CA -2.041 53.746 56.048 -0.435 0.000 1.193 548 H CB 2.554 31.959 29.762 -0.595 0.000 1.558 548 H HN 0.324 nan 8.280 nan 0.000 0.515 549 P HA -0.074 nan 4.420 nan 0.000 0.218 549 P C 0.667 177.679 177.300 -0.479 0.000 1.149 549 P CA 1.217 63.658 63.100 -1.098 0.000 0.817 549 P CB 0.774 31.606 31.700 -1.446 0.000 0.785 550 K N -1.879 118.327 120.400 -0.324 0.000 2.287 550 K HA 0.131 4.454 4.320 0.004 0.000 0.199 550 K C 0.266 176.780 176.600 -0.144 0.000 1.061 550 K CA 0.247 56.380 56.287 -0.257 0.000 0.976 550 K CB 0.172 32.417 32.500 -0.425 0.000 0.898 550 K HN 0.059 nan 8.250 nan 0.000 0.492 551 F N 1.998 121.881 119.950 -0.112 0.000 2.375 551 F HA 0.106 4.635 4.527 0.004 0.000 0.362 551 F C 1.087 176.601 175.800 -0.476 0.000 1.129 551 F CA -1.531 56.137 58.000 -0.554 0.000 1.154 551 F CB 0.872 39.105 39.000 -1.278 0.000 1.205 551 F HN -0.032 nan 8.300 nan 0.000 0.513 552 D N 3.609 123.965 120.400 -0.074 0.000 2.269 552 D HA -0.146 4.497 4.640 0.004 0.000 0.208 552 D C 1.972 178.314 176.300 0.070 0.000 0.963 552 D CA 0.897 54.910 54.000 0.021 0.000 0.864 552 D CB 0.016 40.868 40.800 0.087 0.000 0.936 552 D HN 0.631 nan 8.370 nan 0.000 0.505 553 W N -0.640 120.763 121.300 0.171 0.000 2.699 553 W HA -0.023 4.639 4.660 0.004 0.000 0.249 553 W C 1.180 177.774 176.519 0.125 0.000 1.280 553 W CA -0.427 56.979 57.345 0.102 0.000 1.345 553 W CB -1.212 28.261 29.460 0.022 0.000 1.128 553 W HN -0.087 nan 8.180 nan 0.000 0.642 554 F N 3.864 123.666 119.950 -0.247 0.000 2.171 554 F HA -0.221 4.308 4.527 0.004 0.000 0.300 554 F C 2.710 178.558 175.800 0.081 0.000 1.090 554 F CA 3.008 60.935 58.000 -0.123 0.000 1.293 554 F CB -0.262 38.578 39.000 -0.266 0.000 1.013 554 F HN -0.129 nan 8.300 nan 0.000 0.486 555 K N -0.593 119.973 120.400 0.276 0.000 2.211 555 K HA -0.191 4.131 4.320 0.004 0.000 0.204 555 K C 1.098 177.775 176.600 0.128 0.000 1.047 555 K CA 1.970 58.379 56.287 0.203 0.000 0.935 555 K CB -0.603 31.994 32.500 0.162 0.000 0.728 555 K HN 0.238 nan 8.250 nan 0.000 0.452 556 D N 1.098 121.577 120.400 0.132 0.000 2.349 556 D HA 0.023 4.666 4.640 0.004 0.000 0.224 556 D C 1.715 178.050 176.300 0.059 0.000 1.029 556 D CA 0.380 54.440 54.000 0.100 0.000 0.879 556 D CB 0.139 41.010 40.800 0.118 0.000 0.906 556 D HN 0.271 nan 8.370 nan 0.000 0.528 557 L N 0.158 121.388 121.223 0.011 0.000 2.353 557 L HA -0.025 4.317 4.340 0.004 0.000 0.220 557 L C 1.692 178.561 176.870 -0.001 0.000 1.133 557 L CA 0.833 55.639 54.840 -0.057 0.000 0.798 557 L CB -0.461 41.448 42.059 -0.250 0.000 0.922 557 L HN 0.114 nan 8.230 nan 0.000 0.445 558 G N 0.358 109.180 108.800 0.035 0.000 2.147 558 G HA2 -0.276 3.686 3.960 0.004 0.000 0.244 558 G HA3 -0.276 3.686 3.960 0.004 0.000 0.244 558 G C 0.150 175.105 174.900 0.092 0.000 1.005 558 G CA -0.120 45.031 45.100 0.084 0.000 0.713 558 G HN 0.238 nan 8.290 nan 0.000 0.515 559 L N -0.090 121.138 121.223 0.008 0.000 2.395 559 L HA 0.651 4.993 4.340 0.004 0.000 0.269 559 L C 0.792 177.553 176.870 -0.182 0.000 1.133 559 L CA -0.093 54.686 54.840 -0.101 0.000 0.812 559 L CB 1.100 43.053 42.059 -0.176 0.000 1.125 559 L HN 0.489 nan 8.230 nan 0.000 0.452 560 K N 1.338 121.435 120.400 -0.505 0.000 2.522 560 K HA 0.549 4.871 4.320 0.004 0.000 0.275 560 K C -1.814 174.799 176.600 0.022 0.000 1.006 560 K CA -1.053 55.086 56.287 -0.247 0.000 0.890 560 K CB 2.438 34.733 32.500 -0.342 0.000 1.475 560 K HN 0.561 nan 8.250 nan 0.000 0.441 561 W N 1.721 123.013 121.300 -0.014 0.000 3.075 561 W HA 0.356 5.019 4.660 0.004 0.000 0.334 561 W C -1.303 175.308 176.519 0.153 0.000 1.243 561 W CA -0.883 56.528 57.345 0.109 0.000 1.170 561 W CB 1.793 31.220 29.460 -0.054 0.000 1.452 561 W HN 0.709 nan 8.180 nan 0.000 0.572 562 Y N 0.216 120.469 120.300 -0.078 0.000 2.307 562 Y HA 0.569 5.121 4.550 0.004 0.000 0.324 562 Y C 0.966 177.080 175.900 0.357 0.000 1.238 562 Y CA -0.071 58.039 58.100 0.016 0.000 1.280 562 Y CB 0.376 38.700 38.460 -0.227 0.000 1.248 562 Y HN 0.434 nan 8.280 nan 0.000 0.508 563 G N 1.508 110.540 108.800 0.387 0.000 2.494 563 G HA2 -0.019 3.943 3.960 0.004 0.000 0.216 563 G HA3 -0.019 3.943 3.960 0.004 0.000 0.216 563 G C -0.260 174.984 174.900 0.574 0.000 1.140 563 G CA 0.064 45.444 45.100 0.466 0.000 0.801 563 G HN 0.533 nan 8.290 nan 0.000 0.536 564 L N 2.596 124.115 121.223 0.493 0.000 2.283 564 L HA 0.470 4.813 4.340 0.004 0.000 0.281 564 L C -2.314 174.718 176.870 0.269 0.000 1.033 564 L CA -2.663 52.365 54.840 0.315 0.000 0.848 564 L CB 1.632 43.812 42.059 0.201 0.000 1.226 564 L HN -0.170 nan 8.230 nan 0.000 0.429 565 P HA 0.347 nan 4.420 nan 0.000 0.287 565 P C -1.373 175.835 177.300 -0.154 0.000 1.307 565 P CA -0.308 62.664 63.100 -0.213 0.000 0.777 565 P CB 1.388 32.542 31.700 -0.909 0.000 0.883 566 A N 4.374 127.102 122.820 -0.155 0.000 2.522 566 A HA 0.411 4.733 4.320 0.004 0.000 0.285 566 A C -0.416 176.928 177.584 -0.400 0.000 1.198 566 A CA -0.654 51.227 52.037 -0.261 0.000 0.742 566 A CB 0.821 19.694 19.000 -0.212 0.000 1.176 566 A HN 0.298 nan 8.150 nan 0.000 0.444 567 V N 2.955 122.452 119.914 -0.695 0.000 2.508 567 V HA 0.258 4.380 4.120 0.004 0.000 0.281 567 V C 1.216 176.875 176.094 -0.726 0.000 1.041 567 V CA 1.112 62.955 62.300 -0.763 0.000 1.016 567 V CB 1.114 32.293 31.823 -1.073 0.000 0.984 567 V HN 1.081 nan 8.190 nan 0.000 0.478 568 S N 1.906 117.371 115.700 -0.392 0.000 2.701 568 S HA 0.060 4.532 4.470 0.004 0.000 0.242 568 S C 0.838 175.353 174.600 -0.141 0.000 1.025 568 S CA -0.063 57.994 58.200 -0.239 0.000 1.016 568 S CB -0.106 62.993 63.200 -0.168 0.000 0.977 568 S HN 0.816 nan 8.310 nan 0.000 0.546 569 N N 1.038 119.640 118.700 -0.164 0.000 2.187 569 N HA 0.279 5.021 4.740 0.004 0.000 0.212 569 N C -0.002 175.429 175.510 -0.133 0.000 1.152 569 N CA -0.293 52.667 53.050 -0.151 0.000 0.872 569 N CB -0.224 38.146 38.487 -0.196 0.000 1.025 569 N HN 0.369 nan 8.380 nan 0.000 0.514 570 M N 0.582 120.166 119.600 -0.027 0.000 2.359 570 M HA 0.336 4.818 4.480 0.004 0.000 0.322 570 M C -0.458 175.943 176.300 0.167 0.000 1.166 570 M CA -0.858 54.497 55.300 0.091 0.000 1.067 570 M CB 2.048 34.788 32.600 0.233 0.000 1.523 570 M HN 0.021 nan 8.290 nan 0.000 0.467 571 L N 2.678 124.006 121.223 0.174 0.000 2.282 571 L HA 0.493 4.835 4.340 0.004 0.000 0.288 571 L C -1.314 175.692 176.870 0.226 0.000 1.033 571 L CA -0.883 54.058 54.840 0.168 0.000 0.807 571 L CB 1.107 43.208 42.059 0.069 0.000 1.209 571 L HN 0.562 nan 8.230 nan 0.000 0.423 572 L N 5.218 126.579 121.223 0.229 0.000 2.257 572 L HA 0.424 4.766 4.340 0.004 0.000 0.290 572 L C -0.384 176.528 176.870 0.071 0.000 1.044 572 L CA 0.211 55.088 54.840 0.062 0.000 0.810 572 L CB 1.228 43.326 42.059 0.064 0.000 1.193 572 L HN 0.706 nan 8.230 nan 0.000 0.425 573 E N 5.883 126.050 120.200 -0.054 0.000 2.134 573 E HA 0.482 4.834 4.350 0.004 0.000 0.278 573 E C -1.387 175.151 176.600 -0.103 0.000 0.959 573 E CA -0.464 55.910 56.400 -0.042 0.000 0.783 573 E CB 0.877 30.548 29.700 -0.048 0.000 1.095 573 E HN 0.725 nan 8.360 nan 0.000 0.399 574 I N 3.831 124.340 120.570 -0.101 0.000 2.439 574 I HA 0.314 4.486 4.170 0.004 0.000 0.285 574 I C 0.698 176.566 176.117 -0.416 0.000 1.021 574 I CA -0.626 60.470 61.300 -0.340 0.000 1.091 574 I CB 1.956 39.735 38.000 -0.369 0.000 1.242 574 I HN 0.891 nan 8.210 nan 0.000 0.439 575 G N 4.205 112.735 108.800 -0.449 0.000 2.283 575 G HA2 -0.139 3.823 3.960 0.004 0.000 0.280 575 G HA3 -0.139 3.823 3.960 0.004 0.000 0.280 575 G C 1.017 175.950 174.900 0.055 0.000 1.029 575 G CA 0.680 45.707 45.100 -0.121 0.000 0.840 575 G HN 1.533 nan 8.290 nan 0.000 0.505 576 G N -2.013 106.783 108.800 -0.008 0.000 2.225 576 G HA2 -0.240 3.722 3.960 0.004 0.000 0.254 576 G HA3 -0.240 3.722 3.960 0.004 0.000 0.254 576 G C 0.526 175.392 174.900 -0.056 0.000 0.988 576 G CA 0.569 45.676 45.100 0.011 0.000 0.625 576 G HN 1.348 nan 8.290 nan 0.000 0.527 577 L N 0.693 121.831 121.223 -0.141 0.000 2.395 577 L HA 0.577 4.919 4.340 0.004 0.000 0.269 577 L C 0.333 177.007 176.870 -0.326 0.000 1.133 577 L CA -0.396 54.258 54.840 -0.309 0.000 0.812 577 L CB 1.012 42.783 42.059 -0.479 0.000 1.125 577 L HN 0.156 nan 8.230 nan 0.000 0.452 578 E N 2.607 122.543 120.200 -0.441 0.000 2.145 578 E HA 0.317 4.669 4.350 0.004 0.000 0.262 578 E C -1.438 174.907 176.600 -0.425 0.000 0.883 578 E CA -0.332 55.891 56.400 -0.295 0.000 0.748 578 E CB 1.329 30.935 29.700 -0.156 0.000 1.140 578 E HN 0.292 nan 8.360 nan 0.000 0.417 579 F N 2.109 122.039 119.950 -0.034 0.000 2.309 579 F HA 0.080 4.609 4.527 0.004 0.000 0.366 579 F C 1.578 177.414 175.800 0.060 0.000 1.104 579 F CA -0.427 57.575 58.000 0.004 0.000 1.179 579 F CB 0.879 39.867 39.000 -0.021 0.000 1.437 579 F HN 0.406 nan 8.300 nan 0.000 0.528 580 S N 1.121 116.918 115.700 0.162 0.000 2.515 580 S HA 0.227 4.699 4.470 0.004 0.000 0.231 580 S C 0.802 175.509 174.600 0.179 0.000 0.987 580 S CA 0.244 58.524 58.200 0.133 0.000 0.936 580 S CB 0.048 63.298 63.200 0.083 0.000 0.766 580 S HN 0.462 nan 8.310 nan 0.000 0.528 581 A N 0.943 123.929 122.820 0.276 0.000 2.363 581 A HA 0.595 4.917 4.320 0.004 0.000 0.296 581 A C -0.106 177.720 177.584 0.403 0.000 1.237 581 A CA -0.634 51.600 52.037 0.328 0.000 0.773 581 A CB 0.305 19.521 19.000 0.360 0.000 1.153 581 A HN 1.010 nan 8.150 nan 0.000 0.473 582 C N 0.686 120.170 119.300 0.306 0.000 3.235 582 C HA 0.460 4.923 4.460 0.004 0.000 0.198 582 C C -2.829 172.296 174.990 0.225 0.000 1.527 582 C CA -1.816 57.358 59.018 0.259 0.000 1.167 582 C CB -0.349 27.579 27.740 0.314 0.000 1.938 582 C HN 0.551 nan 8.230 nan 0.000 0.593 583 P HA 0.262 nan 4.420 nan 0.000 0.264 583 P C -0.535 176.775 177.300 0.016 0.000 1.193 583 P CA 1.067 64.126 63.100 -0.070 0.000 0.763 583 P CB 0.300 31.928 31.700 -0.120 0.000 0.810 584 F N 0.009 119.890 119.950 -0.115 0.000 2.603 584 F HA 0.801 5.330 4.527 0.004 0.000 0.317 584 F C -0.638 175.088 175.800 -0.123 0.000 1.066 584 F CA -1.271 56.678 58.000 -0.084 0.000 0.941 584 F CB 1.591 40.424 39.000 -0.279 0.000 1.291 584 F HN 0.384 nan 8.300 nan 0.000 0.472 585 S N 0.020 115.834 115.700 0.191 0.000 2.556 585 S HA 0.920 5.392 4.470 0.004 0.000 0.271 585 S C -0.736 173.849 174.600 -0.025 0.000 1.135 585 S CA -0.158 58.082 58.200 0.066 0.000 0.858 585 S CB 1.447 64.768 63.200 0.201 0.000 1.114 585 S HN 1.472 nan 8.310 nan 0.000 0.468 586 G N 0.227 108.962 108.800 -0.109 0.000 3.324 586 G HA2 0.742 4.704 3.960 0.004 0.000 0.188 586 G HA3 0.742 4.704 3.960 0.004 0.000 0.188 586 G C -1.397 173.529 174.900 0.045 0.000 1.384 586 G CA -0.281 44.686 45.100 -0.222 0.000 0.841 586 G HN 1.131 nan 8.290 nan 0.000 0.758 587 W N -1.663 119.643 121.300 0.009 0.000 3.075 587 W HA 0.786 5.448 4.660 0.004 0.000 0.334 587 W C -1.548 174.970 176.519 -0.001 0.000 1.243 587 W CA -2.073 55.292 57.345 0.033 0.000 1.170 587 W CB 0.500 30.023 29.460 0.106 0.000 1.452 587 W HN 0.420 nan 8.180 nan 0.000 0.572 588 Y N 2.505 122.993 120.300 0.312 0.000 2.336 588 Y HA 0.245 4.797 4.550 0.004 0.000 0.331 588 Y C 1.005 176.968 175.900 0.105 0.000 1.211 588 Y CA -0.522 57.640 58.100 0.102 0.000 1.346 588 Y CB 1.171 39.586 38.460 -0.074 0.000 1.271 588 Y HN 0.377 nan 8.280 nan 0.000 0.538 589 M N 2.628 122.376 119.600 0.246 0.000 2.188 589 M HA 0.267 4.750 4.480 0.004 0.000 0.357 589 M C 1.168 177.474 176.300 0.010 0.000 1.204 589 M CA 0.123 55.502 55.300 0.132 0.000 1.095 589 M CB 1.082 33.736 32.600 0.091 0.000 1.604 589 M HN 0.915 nan 8.290 nan 0.000 0.464 590 G N 1.330 110.094 108.800 -0.060 0.000 2.442 590 G HA2 -0.251 3.711 3.960 0.004 0.000 0.219 590 G HA3 -0.251 3.711 3.960 0.004 0.000 0.219 590 G C 1.180 175.929 174.900 -0.252 0.000 1.141 590 G CA 1.500 46.473 45.100 -0.212 0.000 0.763 590 G HN 0.879 nan 8.290 nan 0.000 0.554 591 T N -0.773 113.676 114.554 -0.175 0.000 2.849 591 T HA -0.104 4.249 4.350 0.004 0.000 0.270 591 T C 1.966 176.512 174.700 -0.256 0.000 1.066 591 T CA 1.665 63.622 62.100 -0.239 0.000 1.130 591 T CB -0.175 68.519 68.868 -0.289 0.000 0.864 591 T HN 0.526 nan 8.240 nan 0.000 0.481 592 E N 1.062 121.131 120.200 -0.218 0.000 2.077 592 E HA -0.104 4.248 4.350 0.004 0.000 0.193 592 E C 1.990 178.329 176.600 -0.435 0.000 0.989 592 E CA 1.293 57.570 56.400 -0.204 0.000 0.800 592 E CB -0.339 29.378 29.700 0.028 0.000 0.746 592 E HN 0.690 nan 8.360 nan 0.000 0.452 593 I N -0.074 120.060 120.570 -0.726 0.000 2.235 593 I HA -0.031 4.141 4.170 0.004 0.000 0.241 593 I C 2.554 178.117 176.117 -0.923 0.000 1.085 593 I CA 0.986 61.577 61.300 -1.183 0.000 1.378 593 I CB -0.516 36.607 38.000 -1.462 0.000 1.076 593 I HN 0.229 nan 8.210 nan 0.000 0.415 594 G N 0.447 108.913 108.800 -0.557 0.000 2.403 594 G HA2 -0.100 3.862 3.960 0.004 0.000 0.216 594 G HA3 -0.100 3.862 3.960 0.004 0.000 0.216 594 G C 1.623 176.450 174.900 -0.123 0.000 1.154 594 G CA 0.817 45.776 45.100 -0.236 0.000 0.784 594 G HN 0.211 nan 8.290 nan 0.000 0.538 595 V N 0.458 120.259 119.914 -0.189 0.000 2.341 595 V HA 0.040 4.162 4.120 0.004 0.000 0.240 595 V C 2.834 178.859 176.094 -0.114 0.000 1.035 595 V CA 1.110 63.331 62.300 -0.132 0.000 1.033 595 V CB -0.329 31.392 31.823 -0.169 0.000 0.678 595 V HN 0.128 nan 8.190 nan 0.000 0.464 596 R N 0.585 120.985 120.500 -0.166 0.000 2.052 596 R HA -0.026 4.316 4.340 0.004 0.000 0.226 596 R C 1.972 178.221 176.300 -0.085 0.000 1.145 596 R CA 1.460 57.488 56.100 -0.120 0.000 0.952 596 R CB -1.114 29.108 30.300 -0.131 0.000 0.847 596 R HN 0.474 nan 8.270 nan 0.000 0.431 597 D N 0.124 120.391 120.400 -0.222 0.000 2.117 597 D HA -0.129 4.514 4.640 0.004 0.000 0.198 597 D C 2.026 178.371 176.300 0.075 0.000 0.982 597 D CA 1.258 55.143 54.000 -0.192 0.000 0.828 597 D CB -0.190 40.111 40.800 -0.831 0.000 0.967 597 D HN 0.367 nan 8.370 nan 0.000 0.464 598 Y N -0.469 119.759 120.300 -0.120 0.000 2.397 598 Y HA -0.003 4.549 4.550 0.004 0.000 0.292 598 Y C 2.275 178.224 175.900 0.081 0.000 1.115 598 Y CA 0.134 58.245 58.100 0.019 0.000 1.208 598 Y CB 0.396 38.836 38.460 -0.033 0.000 1.046 598 Y HN 0.012 nan 8.280 nan 0.000 0.552 599 C N -0.842 118.566 119.300 0.181 0.000 3.065 599 C HA 0.156 4.618 4.460 0.004 0.000 0.285 599 C C 0.198 175.233 174.990 0.074 0.000 1.257 599 C CA -0.719 58.372 59.018 0.121 0.000 1.691 599 C CB -0.691 27.096 27.740 0.080 0.000 2.089 599 C HN 0.237 nan 8.230 nan 0.000 0.630 600 D N 1.745 122.181 120.400 0.059 0.000 2.488 600 D HA -0.014 4.629 4.640 0.004 0.000 0.238 600 D C 0.828 177.163 176.300 0.059 0.000 1.138 600 D CA 0.588 54.610 54.000 0.038 0.000 0.873 600 D CB 0.305 41.124 40.800 0.031 0.000 1.183 600 D HN 0.400 nan 8.370 nan 0.000 0.458 601 N N 0.099 118.823 118.700 0.040 0.000 2.205 601 N HA -0.173 4.569 4.740 0.004 0.000 0.186 601 N C 1.260 176.796 175.510 0.043 0.000 1.015 601 N CA 1.002 54.079 53.050 0.044 0.000 0.862 601 N CB 0.087 38.593 38.487 0.031 0.000 0.986 601 N HN 0.303 nan 8.380 nan 0.000 0.429 602 S N -0.433 115.290 115.700 0.038 0.000 2.575 602 S HA 0.241 4.713 4.470 0.004 0.000 0.215 602 S C 0.949 175.572 174.600 0.038 0.000 0.966 602 S CA -0.266 57.954 58.200 0.033 0.000 0.911 602 S CB 0.372 63.591 63.200 0.030 0.000 0.780 602 S HN 0.097 nan 8.310 nan 0.000 0.514 603 R N 0.197 120.735 120.500 0.062 0.000 2.769 603 R HA 0.397 4.739 4.340 0.004 0.000 0.117 603 R C 0.815 177.153 176.300 0.064 0.000 1.152 603 R CA -0.470 55.682 56.100 0.086 0.000 0.887 603 R CB -1.013 29.397 30.300 0.183 0.000 1.099 603 R HN 0.283 nan 8.270 nan 0.000 0.398 604 Y N 1.553 121.970 120.300 0.193 0.000 2.439 604 Y HA -0.021 4.531 4.550 0.004 0.000 0.292 604 Y C 0.713 176.684 175.900 0.118 0.000 1.130 604 Y CA 1.216 59.426 58.100 0.183 0.000 1.254 604 Y CB -0.146 38.492 38.460 0.296 0.000 1.000 604 Y HN 0.551 nan 8.280 nan 0.000 0.554 605 N N 0.940 119.784 118.700 0.241 0.000 2.696 605 N HA -0.216 4.527 4.740 0.004 0.000 0.256 605 N C 0.499 176.095 175.510 0.143 0.000 1.031 605 N CA 0.370 53.512 53.050 0.153 0.000 0.730 605 N CB -1.026 37.521 38.487 0.101 0.000 0.894 605 N HN 0.636 nan 8.380 nan 0.000 0.544 606 I N -2.626 118.035 120.570 0.151 0.000 3.793 606 I HA 0.049 4.222 4.170 0.004 0.000 0.315 606 I C 1.843 178.031 176.117 0.118 0.000 1.275 606 I CA -0.299 61.061 61.300 0.101 0.000 1.214 606 I CB -0.056 37.959 38.000 0.025 0.000 1.018 606 I HN 0.197 nan 8.210 nan 0.000 0.439 607 L N 1.303 122.620 121.223 0.158 0.000 2.021 607 L HA -0.228 4.114 4.340 0.004 0.000 0.215 607 L C 2.720 179.764 176.870 0.291 0.000 1.074 607 L CA 1.892 56.863 54.840 0.220 0.000 0.760 607 L CB -0.623 41.553 42.059 0.194 0.000 0.889 607 L HN 0.385 nan 8.230 nan 0.000 0.433 608 E N -0.392 119.956 120.200 0.246 0.000 2.031 608 E HA -0.285 4.067 4.350 0.004 0.000 0.193 608 E C 2.086 178.690 176.600 0.008 0.000 0.994 608 E CA 1.432 57.915 56.400 0.139 0.000 0.800 608 E CB -0.080 29.666 29.700 0.076 0.000 0.752 608 E HN 0.475 nan 8.360 nan 0.000 0.447 609 E N 0.575 120.777 120.200 0.002 0.000 2.058 609 E HA -0.186 4.166 4.350 0.004 0.000 0.194 609 E C 2.179 178.722 176.600 -0.094 0.000 0.997 609 E CA 1.282 57.644 56.400 -0.064 0.000 0.801 609 E CB 0.156 29.826 29.700 -0.050 0.000 0.746 609 E HN 0.023 nan 8.360 nan 0.000 0.450 610 V N 1.222 121.136 119.914 -0.000 0.000 2.295 610 V HA -0.283 3.839 4.120 0.004 0.000 0.246 610 V C 2.480 178.587 176.094 0.022 0.000 1.049 610 V CA 1.894 64.237 62.300 0.071 0.000 1.024 610 V CB -0.864 31.094 31.823 0.224 0.000 0.648 610 V HN 0.449 nan 8.190 nan 0.000 0.447 611 A N -0.576 122.290 122.820 0.076 0.000 1.933 611 A HA -0.226 4.096 4.320 0.004 0.000 0.218 611 A C 2.309 179.798 177.584 -0.159 0.000 1.175 611 A CA 1.835 53.898 52.037 0.042 0.000 0.628 611 A CB -0.427 18.686 19.000 0.189 0.000 0.814 611 A HN 0.528 nan 8.150 nan 0.000 0.444 612 K N -0.316 119.951 120.400 -0.221 0.000 2.026 612 K HA -0.131 4.192 4.320 0.004 0.000 0.208 612 K C 1.806 178.181 176.600 -0.375 0.000 1.048 612 K CA 1.373 57.492 56.287 -0.280 0.000 0.929 612 K CB -0.141 32.212 32.500 -0.246 0.000 0.713 612 K HN 0.256 nan 8.250 nan 0.000 0.439 613 K N 0.417 120.494 120.400 -0.538 0.000 2.217 613 K HA -0.010 4.312 4.320 0.004 0.000 0.202 613 K C 1.834 177.838 176.600 -0.993 0.000 1.051 613 K CA 0.993 56.685 56.287 -0.990 0.000 0.952 613 K CB -0.047 31.435 32.500 -1.696 0.000 0.736 613 K HN 0.242 nan 8.250 nan 0.000 0.453 614 M N 0.415 119.678 119.600 -0.562 0.000 2.595 614 M HA -0.061 4.421 4.480 0.004 0.000 0.248 614 M C -0.335 175.840 176.300 -0.209 0.000 1.119 614 M CA 0.302 55.421 55.300 -0.301 0.000 1.079 614 M CB -0.229 32.319 32.600 -0.088 0.000 1.472 614 M HN 0.036 nan 8.290 nan 0.000 0.501 615 D N 1.499 121.756 120.400 -0.240 0.000 2.689 615 D HA -0.165 4.478 4.640 0.004 0.000 0.237 615 D C -0.825 175.408 176.300 -0.111 0.000 1.148 615 D CA 0.451 54.346 54.000 -0.174 0.000 0.656 615 D CB -0.866 39.845 40.800 -0.148 0.000 1.050 615 D HN 0.302 nan 8.370 nan 0.000 0.426 616 L N -0.140 121.023 121.223 -0.101 0.000 2.439 616 L HA 0.302 4.644 4.340 0.004 0.000 0.261 616 L C 1.022 177.831 176.870 -0.101 0.000 1.153 616 L CA -0.659 54.158 54.840 -0.038 0.000 0.808 616 L CB 0.469 42.567 42.059 0.065 0.000 1.126 616 L HN 0.061 nan 8.230 nan 0.000 0.460 617 D N 1.825 122.200 120.400 -0.042 0.000 2.344 617 D HA 0.136 4.778 4.640 0.004 0.000 0.253 617 D C 0.261 176.459 176.300 -0.170 0.000 1.255 617 D CA 0.275 54.230 54.000 -0.075 0.000 0.894 617 D CB 0.910 41.709 40.800 -0.001 0.000 1.067 617 D HN 0.362 nan 8.370 nan 0.000 0.492 618 M N 2.910 122.286 119.600 -0.374 0.000 2.383 618 M HA 0.174 4.656 4.480 0.004 0.000 0.247 618 M C 1.513 177.614 176.300 -0.332 0.000 1.117 618 M CA -0.135 54.710 55.300 -0.757 0.000 0.995 618 M CB 0.582 32.558 32.600 -1.040 0.000 1.480 618 M HN 0.186 nan 8.290 nan 0.000 0.485 619 R N 1.608 122.029 120.500 -0.131 0.000 2.193 619 R HA 0.019 4.362 4.340 0.004 0.000 0.213 619 R C 0.187 176.519 176.300 0.053 0.000 1.055 619 R CA 0.768 56.845 56.100 -0.039 0.000 0.995 619 R CB 0.026 30.306 30.300 -0.034 0.000 0.893 619 R HN 0.304 nan 8.270 nan 0.000 0.459 620 K N -0.575 119.899 120.400 0.123 0.000 2.501 620 K HA 0.224 4.546 4.320 0.004 0.000 0.252 620 K C 0.308 177.076 176.600 0.280 0.000 0.934 620 K CA -0.492 55.894 56.287 0.165 0.000 0.797 620 K CB 1.876 34.436 32.500 0.100 0.000 1.270 620 K HN -0.151 nan 8.250 nan 0.000 0.431 621 T N -1.700 112.983 114.554 0.216 0.000 2.881 621 T HA -0.198 4.154 4.350 0.004 0.000 0.270 621 T C 1.730 176.464 174.700 0.056 0.000 1.068 621 T CA 1.679 63.848 62.100 0.115 0.000 1.131 621 T CB -0.516 68.362 68.868 0.017 0.000 0.871 621 T HN 0.646 nan 8.240 nan 0.000 0.479 622 S N 2.003 117.749 115.700 0.076 0.000 2.555 622 S HA -0.046 4.427 4.470 0.004 0.000 0.230 622 S C 2.095 176.738 174.600 0.071 0.000 0.978 622 S CA 0.717 58.948 58.200 0.051 0.000 0.934 622 S CB -0.818 62.408 63.200 0.043 0.000 0.766 622 S HN 0.776 nan 8.310 nan 0.000 0.533 623 S N 1.900 117.678 115.700 0.130 0.000 2.555 623 S HA 0.156 4.628 4.470 0.004 0.000 0.230 623 S C 0.965 175.644 174.600 0.131 0.000 0.978 623 S CA 0.240 58.527 58.200 0.145 0.000 0.934 623 S CB -1.065 62.257 63.200 0.204 0.000 0.766 623 S HN 0.628 nan 8.310 nan 0.000 0.533 624 L N 0.678 121.941 121.223 0.066 0.000 3.737 624 L HA -0.185 4.157 4.340 0.004 0.000 0.418 624 L C 1.653 178.529 176.870 0.010 0.000 1.216 624 L CA 0.728 55.554 54.840 -0.023 0.000 0.915 624 L CB -2.503 39.555 42.059 -0.002 0.000 1.834 624 L HN 0.745 nan 8.230 nan 0.000 0.943 625 W N -0.034 121.281 121.300 0.024 0.000 2.363 625 W HA -0.131 4.531 4.660 0.004 0.000 0.296 625 W C 1.745 178.286 176.519 0.037 0.000 1.212 625 W CA 1.253 58.614 57.345 0.027 0.000 1.260 625 W CB -0.685 28.783 29.460 0.013 0.000 1.131 625 W HN 0.262 nan 8.180 nan 0.000 0.530 626 K N 1.099 121.075 120.400 -0.707 0.000 2.032 626 K HA -0.183 4.139 4.320 0.004 0.000 0.209 626 K C 1.505 177.992 176.600 -0.188 0.000 1.048 626 K CA 2.477 58.407 56.287 -0.595 0.000 0.927 626 K CB -0.378 31.600 32.500 -0.870 0.000 0.712 626 K HN 0.075 nan 8.250 nan 0.000 0.441 627 D N 0.587 120.891 120.400 -0.160 0.000 2.117 627 D HA -0.142 4.500 4.640 0.004 0.000 0.198 627 D C 2.000 178.317 176.300 0.029 0.000 0.982 627 D CA 0.991 54.957 54.000 -0.057 0.000 0.828 627 D CB -0.063 40.704 40.800 -0.054 0.000 0.967 627 D HN 0.198 nan 8.370 nan 0.000 0.464 628 Q N 0.114 119.957 119.800 0.072 0.000 2.050 628 Q HA -0.100 4.243 4.340 0.004 0.000 0.202 628 Q C 2.306 178.414 176.000 0.179 0.000 0.980 628 Q CA 1.376 57.259 55.803 0.133 0.000 0.840 628 Q CB -0.198 28.636 28.738 0.160 0.000 0.898 628 Q HN 0.322 nan 8.270 nan 0.000 0.424 629 A N 0.799 123.740 122.820 0.203 0.000 1.933 629 A HA -0.176 4.146 4.320 0.004 0.000 0.218 629 A C 2.032 179.748 177.584 0.220 0.000 1.175 629 A CA 1.041 53.228 52.037 0.250 0.000 0.628 629 A CB -0.597 18.575 19.000 0.285 0.000 0.814 629 A HN 0.340 nan 8.150 nan 0.000 0.444 630 L N 0.020 121.327 121.223 0.139 0.000 2.012 630 L HA -0.142 4.200 4.340 0.004 0.000 0.210 630 L C 2.410 179.347 176.870 0.111 0.000 1.073 630 L CA 2.024 56.925 54.840 0.102 0.000 0.748 630 L CB -0.531 41.543 42.059 0.025 0.000 0.891 630 L HN 0.170 nan 8.230 nan 0.000 0.431 631 V N -0.265 119.717 119.914 0.113 0.000 2.343 631 V HA -0.223 3.899 4.120 0.004 0.000 0.247 631 V C 2.613 178.796 176.094 0.148 0.000 1.051 631 V CA 1.766 64.135 62.300 0.115 0.000 1.036 631 V CB -0.733 31.158 31.823 0.112 0.000 0.654 631 V HN 0.456 nan 8.190 nan 0.000 0.451 632 E N 0.002 120.332 120.200 0.217 0.000 2.110 632 E HA -0.168 4.185 4.350 0.004 0.000 0.193 632 E C 2.154 178.900 176.600 0.244 0.000 0.988 632 E CA 1.291 57.867 56.400 0.293 0.000 0.804 632 E CB -0.315 29.635 29.700 0.417 0.000 0.745 632 E HN 0.579 nan 8.360 nan 0.000 0.458 633 I N 1.690 122.427 120.570 0.280 0.000 2.226 633 I HA -0.257 3.915 4.170 0.004 0.000 0.245 633 I C 2.137 178.340 176.117 0.143 0.000 1.100 633 I CA 0.873 62.357 61.300 0.307 0.000 1.374 633 I CB -0.235 37.997 38.000 0.386 0.000 1.057 633 I HN 0.066 nan 8.210 nan 0.000 0.413 634 N N 0.698 119.454 118.700 0.093 0.000 2.270 634 N HA -0.062 4.680 4.740 0.004 0.000 0.181 634 N C 2.005 177.515 175.510 -0.001 0.000 1.016 634 N CA 1.198 54.264 53.050 0.027 0.000 0.870 634 N CB 0.022 38.520 38.487 0.018 0.000 0.979 634 N HN 0.343 nan 8.380 nan 0.000 0.431 635 I N 1.452 122.015 120.570 -0.012 0.000 2.208 635 I HA -0.254 3.919 4.170 0.004 0.000 0.245 635 I C 2.451 178.457 176.117 -0.185 0.000 1.097 635 I CA 0.898 62.133 61.300 -0.107 0.000 1.363 635 I CB -0.241 37.653 38.000 -0.177 0.000 1.051 635 I HN 0.064 nan 8.210 nan 0.000 0.413 636 A N 0.306 122.981 122.820 -0.241 0.000 1.902 636 A HA -0.144 4.178 4.320 0.004 0.000 0.217 636 A C 2.426 179.978 177.584 -0.053 0.000 1.181 636 A CA 1.663 53.508 52.037 -0.320 0.000 0.623 636 A CB -0.939 17.554 19.000 -0.845 0.000 0.818 636 A HN 0.227 nan 8.150 nan 0.000 0.443 637 V N 0.141 120.054 119.914 -0.002 0.000 2.255 637 V HA -0.289 3.834 4.120 0.004 0.000 0.247 637 V C 2.603 178.719 176.094 0.037 0.000 1.051 637 V CA 2.127 64.452 62.300 0.041 0.000 1.018 637 V CB -0.858 30.902 31.823 -0.105 0.000 0.641 637 V HN 0.571 nan 8.190 nan 0.000 0.445 638 L N -1.337 119.876 121.223 -0.015 0.000 2.012 638 L HA -0.239 4.103 4.340 0.004 0.000 0.210 638 L C 2.513 179.432 176.870 0.082 0.000 1.073 638 L CA 2.216 57.062 54.840 0.011 0.000 0.748 638 L CB -0.813 41.248 42.059 0.003 0.000 0.891 638 L HN 0.407 nan 8.230 nan 0.000 0.431 639 Y N 0.550 120.806 120.300 -0.073 0.000 2.151 639 Y HA -0.321 4.231 4.550 0.004 0.000 0.284 639 Y C 2.733 178.621 175.900 -0.020 0.000 1.166 639 Y CA 1.835 59.882 58.100 -0.089 0.000 1.163 639 Y CB -0.318 38.020 38.460 -0.204 0.000 0.974 639 Y HN 0.094 nan 8.280 nan 0.000 0.511 640 S N -0.121 115.565 115.700 -0.023 0.000 2.355 640 S HA -0.126 4.347 4.470 0.004 0.000 0.222 640 S C 1.773 176.355 174.600 -0.030 0.000 1.031 640 S CA 1.257 59.415 58.200 -0.071 0.000 0.993 640 S CB -0.701 62.565 63.200 0.109 0.000 0.859 640 S HN 0.417 nan 8.310 nan 0.000 0.453 641 F N 2.154 122.050 119.950 -0.091 0.000 2.095 641 F HA -0.138 4.391 4.527 0.004 0.000 0.298 641 F C 2.687 178.430 175.800 -0.096 0.000 1.104 641 F CA 1.253 59.218 58.000 -0.059 0.000 1.232 641 F CB -0.833 38.159 39.000 -0.013 0.000 0.987 641 F HN 0.216 nan 8.300 nan 0.000 0.475 642 Q N -0.603 119.237 119.800 0.068 0.000 2.096 642 Q HA -0.184 4.158 4.340 0.004 0.000 0.204 642 Q C 2.369 178.295 176.000 -0.124 0.000 0.982 642 Q CA 1.966 57.751 55.803 -0.031 0.000 0.850 642 Q CB -0.415 28.306 28.738 -0.029 0.000 0.901 642 Q HN 0.283 nan 8.270 nan 0.000 0.422 643 S N 0.939 116.487 115.700 -0.253 0.000 2.383 643 S HA -0.114 4.358 4.470 0.004 0.000 0.227 643 S C 0.993 175.479 174.600 -0.190 0.000 1.026 643 S CA 1.210 59.231 58.200 -0.299 0.000 0.981 643 S CB -0.092 62.784 63.200 -0.540 0.000 0.818 643 S HN 0.330 nan 8.310 nan 0.000 0.472 644 D N 0.830 121.126 120.400 -0.174 0.000 2.349 644 D HA 0.114 4.756 4.640 0.004 0.000 0.224 644 D C 0.066 176.299 176.300 -0.112 0.000 1.029 644 D CA 0.165 54.079 54.000 -0.144 0.000 0.879 644 D CB -0.127 40.566 40.800 -0.180 0.000 0.906 644 D HN 0.332 nan 8.370 nan 0.000 0.528 645 K N -0.555 119.791 120.400 -0.091 0.000 3.096 645 K HA -0.142 4.180 4.320 0.004 0.000 0.266 645 K C -0.779 175.787 176.600 -0.055 0.000 1.043 645 K CA 0.094 56.341 56.287 -0.067 0.000 0.758 645 K CB -1.820 30.641 32.500 -0.065 0.000 1.260 645 K HN 0.035 nan 8.250 nan 0.000 0.481 646 V N 1.368 121.259 119.914 -0.038 0.000 2.398 646 V HA 0.123 4.245 4.120 0.004 0.000 0.286 646 V C 0.824 177.001 176.094 0.139 0.000 1.026 646 V CA -0.665 61.644 62.300 0.015 0.000 0.868 646 V CB 1.800 33.548 31.823 -0.124 0.000 0.982 646 V HN 0.248 nan 8.190 nan 0.000 0.443 647 T N 6.713 121.306 114.554 0.065 0.000 2.905 647 T HA 0.354 4.706 4.350 0.004 0.000 0.299 647 T C -0.228 174.550 174.700 0.131 0.000 1.024 647 T CA 0.910 62.979 62.100 -0.052 0.000 1.151 647 T CB 0.041 68.724 68.868 -0.309 0.000 0.987 647 T HN 0.569 nan 8.240 nan 0.000 0.535 648 I N 2.440 123.038 120.570 0.047 0.000 3.004 648 I HA 0.636 4.808 4.170 0.004 0.000 0.305 648 I C -1.505 174.660 176.117 0.080 0.000 1.312 648 I CA -1.023 60.344 61.300 0.113 0.000 0.992 648 I CB 2.035 40.029 38.000 -0.010 0.000 1.282 648 I HN 0.432 nan 8.210 nan 0.000 0.449 649 V N 4.773 124.794 119.914 0.178 0.000 2.656 649 V HA 0.467 4.589 4.120 0.004 0.000 0.307 649 V C -1.141 175.016 176.094 0.105 0.000 1.051 649 V CA -0.310 62.088 62.300 0.163 0.000 0.893 649 V CB 2.187 34.190 31.823 0.300 0.000 0.999 649 V HN 0.871 nan 8.190 nan 0.000 0.426 650 D N 3.937 124.378 120.400 0.068 0.000 2.344 650 D HA 0.175 4.818 4.640 0.004 0.000 0.244 650 D C 1.283 177.597 176.300 0.023 0.000 1.134 650 D CA 0.117 54.142 54.000 0.041 0.000 0.930 650 D CB 0.523 41.319 40.800 -0.007 0.000 1.175 650 D HN 0.733 nan 8.370 nan 0.000 0.437 651 H N 0.370 119.386 119.070 -0.090 0.000 2.456 651 H HA -0.157 4.401 4.556 0.004 0.000 0.296 651 H C 1.005 176.236 175.328 -0.162 0.000 1.079 651 H CA 1.378 57.333 56.048 -0.156 0.000 1.322 651 H CB -0.612 29.003 29.762 -0.244 0.000 1.388 651 H HN 0.538 nan 8.280 nan 0.000 0.538 652 H N 1.176 120.069 119.070 -0.294 0.000 2.299 652 H HA -0.008 4.550 4.556 0.004 0.000 0.302 652 H C 2.438 177.753 175.328 -0.022 0.000 1.078 652 H CA 1.418 57.380 56.048 -0.143 0.000 1.323 652 H CB -0.063 29.582 29.762 -0.195 0.000 1.381 652 H HN 0.331 nan 8.280 nan 0.000 0.498 653 S N 0.793 116.554 115.700 0.101 0.000 2.359 653 S HA -0.148 4.325 4.470 0.004 0.000 0.224 653 S C 2.472 177.148 174.600 0.126 0.000 1.035 653 S CA 1.045 59.306 58.200 0.102 0.000 1.018 653 S CB -0.338 62.913 63.200 0.087 0.000 0.876 653 S HN 0.541 nan 8.310 nan 0.000 0.448 654 A N 1.532 124.428 122.820 0.126 0.000 1.902 654 A HA -0.126 4.196 4.320 0.004 0.000 0.217 654 A C 2.448 180.139 177.584 0.178 0.000 1.181 654 A CA 2.138 54.269 52.037 0.156 0.000 0.623 654 A CB -1.335 17.747 19.000 0.137 0.000 0.818 654 A HN 0.652 nan 8.150 nan 0.000 0.443 655 T N -2.272 112.372 114.554 0.149 0.000 2.857 655 T HA -0.100 4.252 4.350 0.004 0.000 0.266 655 T C 1.761 176.600 174.700 0.231 0.000 1.048 655 T CA 1.336 63.548 62.100 0.187 0.000 1.139 655 T CB -0.303 68.639 68.868 0.124 0.000 0.874 655 T HN 0.607 nan 8.240 nan 0.000 0.455 656 E N 1.222 121.528 120.200 0.178 0.000 2.051 656 E HA -0.143 4.210 4.350 0.004 0.000 0.192 656 E C 2.301 178.993 176.600 0.152 0.000 0.991 656 E CA 1.356 57.847 56.400 0.152 0.000 0.799 656 E CB -0.244 29.526 29.700 0.118 0.000 0.748 656 E HN 0.529 nan 8.360 nan 0.000 0.449 657 S N 0.175 115.974 115.700 0.165 0.000 2.382 657 S HA -0.135 4.337 4.470 0.004 0.000 0.228 657 S C 1.471 176.188 174.600 0.196 0.000 1.027 657 S CA 1.007 59.303 58.200 0.160 0.000 0.991 657 S CB -0.423 62.874 63.200 0.162 0.000 0.823 657 S HN 0.378 nan 8.310 nan 0.000 0.469 658 F N 2.538 122.560 119.950 0.120 0.000 2.134 658 F HA -0.112 4.417 4.527 0.004 0.000 0.299 658 F C 1.848 177.749 175.800 0.168 0.000 1.097 658 F CA 1.081 59.170 58.000 0.149 0.000 1.264 658 F CB -0.278 38.792 39.000 0.116 0.000 1.001 658 F HN 0.083 nan 8.300 nan 0.000 0.479 659 I N 0.731 121.363 120.570 0.104 0.000 2.208 659 I HA -0.303 3.870 4.170 0.004 0.000 0.245 659 I C 2.221 178.302 176.117 -0.060 0.000 1.097 659 I CA 1.552 62.856 61.300 0.006 0.000 1.363 659 I CB -1.311 36.757 38.000 0.114 0.000 1.051 659 I HN 0.244 nan 8.210 nan 0.000 0.413 660 K N -0.538 119.862 120.400 0.001 0.000 2.097 660 K HA -0.225 4.097 4.320 0.004 0.000 0.205 660 K C 2.164 178.750 176.600 -0.024 0.000 1.050 660 K CA 1.331 57.620 56.287 0.002 0.000 0.938 660 K CB -0.364 32.160 32.500 0.041 0.000 0.718 660 K HN 0.335 nan 8.250 nan 0.000 0.442 661 H N 1.186 120.176 119.070 -0.134 0.000 2.321 661 H HA -0.072 4.486 4.556 0.004 0.000 0.300 661 H C 2.089 177.279 175.328 -0.229 0.000 1.087 661 H CA 2.046 57.996 56.048 -0.164 0.000 1.319 661 H CB -0.079 29.574 29.762 -0.182 0.000 1.379 661 H HN 0.049 nan 8.280 nan 0.000 0.501 662 M N 0.236 119.513 119.600 -0.538 0.000 2.080 662 M HA -0.195 4.288 4.480 0.004 0.000 0.260 662 M C 1.946 178.181 176.300 -0.109 0.000 1.068 662 M CA 2.232 57.273 55.300 -0.431 0.000 1.109 662 M CB -0.072 32.285 32.600 -0.406 0.000 1.342 662 M HN 0.475 nan 8.290 nan 0.000 0.405 663 E N 0.004 120.147 120.200 -0.094 0.000 2.085 663 E HA -0.255 4.097 4.350 0.004 0.000 0.194 663 E C 1.710 178.305 176.600 -0.008 0.000 0.994 663 E CA 1.598 57.983 56.400 -0.026 0.000 0.801 663 E CB -0.436 29.235 29.700 -0.048 0.000 0.743 663 E HN 0.575 nan 8.360 nan 0.000 0.453 664 N N 0.966 119.625 118.700 -0.067 0.000 2.069 664 N HA -0.199 4.543 4.740 0.004 0.000 0.191 664 N C 1.701 177.162 175.510 -0.083 0.000 1.031 664 N CA 1.333 54.348 53.050 -0.058 0.000 0.852 664 N CB 0.042 38.499 38.487 -0.051 0.000 1.018 664 N HN 0.087 nan 8.380 nan 0.000 0.423 665 E N -0.590 119.486 120.200 -0.207 0.000 2.085 665 E HA -0.194 4.158 4.350 0.004 0.000 0.194 665 E C 1.888 178.400 176.600 -0.147 0.000 0.994 665 E CA 0.939 57.196 56.400 -0.238 0.000 0.801 665 E CB -0.486 28.949 29.700 -0.442 0.000 0.743 665 E HN 0.576 nan 8.360 nan 0.000 0.453 666 Y N 1.000 121.227 120.300 -0.122 0.000 2.181 666 Y HA -0.183 4.369 4.550 0.004 0.000 0.288 666 Y C 2.664 178.541 175.900 -0.037 0.000 1.146 666 Y CA 1.591 59.659 58.100 -0.053 0.000 1.164 666 Y CB -0.065 38.370 38.460 -0.040 0.000 0.982 666 Y HN -0.034 nan 8.280 nan 0.000 0.515 667 R N -1.074 119.485 120.500 0.098 0.000 2.073 667 R HA -0.136 4.206 4.340 0.004 0.000 0.229 667 R C 2.362 178.672 176.300 0.016 0.000 1.120 667 R CA 1.667 57.795 56.100 0.048 0.000 0.967 667 R CB -0.622 29.695 30.300 0.028 0.000 0.862 667 R HN 0.553 nan 8.270 nan 0.000 0.436 668 C N -1.893 117.405 119.300 -0.004 0.000 2.674 668 C HA 0.339 4.801 4.460 0.004 0.000 0.276 668 C C 2.087 177.065 174.990 -0.021 0.000 1.300 668 C CA -0.282 58.732 59.018 -0.006 0.000 1.732 668 C CB -0.047 27.698 27.740 0.007 0.000 2.076 668 C HN 0.312 nan 8.230 nan 0.000 0.548 669 R N 0.240 120.707 120.500 -0.054 0.000 2.394 669 R HA 0.312 4.654 4.340 0.004 0.000 0.220 669 R C 1.576 177.823 176.300 -0.089 0.000 0.887 669 R CA 0.886 56.940 56.100 -0.076 0.000 1.034 669 R CB 0.400 30.627 30.300 -0.122 0.000 1.179 669 R HN 0.654 nan 8.270 nan 0.000 0.561 670 G N 0.018 108.765 108.800 -0.088 0.000 2.136 670 G HA2 -0.174 3.789 3.960 0.004 0.000 0.242 670 G HA3 -0.174 3.789 3.960 0.004 0.000 0.242 670 G C 0.089 174.859 174.900 -0.216 0.000 0.989 670 G CA 0.119 45.174 45.100 -0.075 0.000 0.682 670 G HN 0.773 nan 8.290 nan 0.000 0.522 671 G N -2.443 106.079 108.800 -0.464 0.000 2.328 671 G HA2 0.540 4.503 3.960 0.004 0.000 0.299 671 G HA3 0.540 4.503 3.960 0.004 0.000 0.299 671 G C -0.909 173.622 174.900 -0.614 0.000 1.435 671 G CA 0.310 44.927 45.100 -0.804 0.000 0.865 671 G HN 1.792 nan 8.290 nan 0.000 0.601 672 C N 2.530 121.512 119.300 -0.529 0.000 3.027 672 C HA 0.665 5.127 4.460 0.004 0.000 0.350 672 C C -2.490 172.410 174.990 -0.149 0.000 1.042 672 C CA -1.263 57.605 59.018 -0.250 0.000 1.350 672 C CB 0.673 28.299 27.740 -0.191 0.000 1.809 672 C HN 0.677 nan 8.230 nan 0.000 0.513 673 P HA 0.423 nan 4.420 nan 0.000 0.268 673 P C -0.607 176.596 177.300 -0.161 0.000 1.204 673 P CA 0.569 63.325 63.100 -0.573 0.000 0.768 673 P CB 1.173 32.223 31.700 -1.083 0.000 0.842 674 A N 2.178 124.973 122.820 -0.040 0.000 2.520 674 A HA 0.451 4.773 4.320 0.004 0.000 0.298 674 A C -1.215 176.416 177.584 0.079 0.000 1.051 674 A CA -0.523 51.571 52.037 0.094 0.000 0.690 674 A CB 1.365 20.544 19.000 0.299 0.000 1.281 674 A HN 0.454 nan 8.150 nan 0.000 0.402 675 D N 1.704 122.133 120.400 0.049 0.000 2.473 675 D HA 0.159 4.801 4.640 0.004 0.000 0.226 675 D C 0.704 177.122 176.300 0.195 0.000 1.089 675 D CA -0.530 53.521 54.000 0.084 0.000 0.883 675 D CB 0.351 41.121 40.800 -0.050 0.000 1.029 675 D HN 0.589 nan 8.370 nan 0.000 0.517 676 W N 3.964 125.292 121.300 0.047 0.000 2.338 676 W HA -0.250 4.413 4.660 0.004 0.000 0.304 676 W C 1.636 178.191 176.519 0.059 0.000 1.212 676 W CA 1.153 58.520 57.345 0.037 0.000 1.264 676 W CB 0.062 29.524 29.460 0.002 0.000 1.142 676 W HN 0.290 nan 8.180 nan 0.000 0.512 677 V N -0.213 120.014 119.914 0.522 0.000 2.380 677 V HA -0.332 3.791 4.120 0.004 0.000 0.251 677 V C 1.574 177.808 176.094 0.232 0.000 1.063 677 V CA 2.193 64.738 62.300 0.410 0.000 1.055 677 V CB -0.957 31.099 31.823 0.389 0.000 0.657 677 V HN 0.322 nan 8.190 nan 0.000 0.455 678 W N -1.568 119.715 121.300 -0.029 0.000 2.630 678 W HA 0.238 4.900 4.660 0.004 0.000 0.271 678 W C 2.193 178.609 176.519 -0.171 0.000 1.244 678 W CA -0.138 57.157 57.345 -0.085 0.000 1.353 678 W CB -0.229 29.196 29.460 -0.058 0.000 1.080 678 W HN 0.080 nan 8.180 nan 0.000 0.594 679 I N -0.027 120.536 120.570 -0.012 0.000 2.353 679 I HA -0.088 4.084 4.170 0.004 0.000 0.248 679 I C 0.624 176.558 176.117 -0.304 0.000 1.119 679 I CA 0.817 61.981 61.300 -0.227 0.000 1.417 679 I CB -1.451 36.338 38.000 -0.352 0.000 1.078 679 I HN -0.413 nan 8.210 nan 0.000 0.421 680 V N 4.116 123.757 119.914 -0.456 0.000 2.485 680 V HA 0.052 4.174 4.120 0.004 0.000 0.287 680 V C -1.857 174.068 176.094 -0.281 0.000 1.022 680 V CA -0.973 61.038 62.300 -0.482 0.000 1.067 680 V CB -0.053 31.230 31.823 -0.899 0.000 0.967 680 V HN 0.127 nan 8.190 nan 0.000 0.479 681 P HA 0.133 nan 4.420 nan 0.000 0.270 681 P C -1.919 175.264 177.300 -0.196 0.000 1.223 681 P CA -1.154 61.832 63.100 -0.190 0.000 0.785 681 P CB 0.033 31.622 31.700 -0.185 0.000 0.923 682 P HA 0.053 nan 4.420 nan 0.000 0.249 682 P C -0.057 177.141 177.300 -0.171 0.000 1.229 682 P CA 0.930 63.924 63.100 -0.177 0.000 0.788 682 P CB 0.071 31.661 31.700 -0.183 0.000 1.072 683 M N -4.540 114.925 119.600 -0.224 0.000 2.550 683 M HA 0.540 5.022 4.480 0.004 0.000 0.292 683 M C -0.335 175.862 176.300 -0.171 0.000 1.221 683 M CA -0.636 54.548 55.300 -0.194 0.000 0.873 683 M CB 1.991 34.456 32.600 -0.226 0.000 1.727 683 M HN -0.366 nan 8.290 nan 0.000 0.459 684 S N 0.523 116.174 115.700 -0.082 0.000 3.581 684 S HA -0.172 4.300 4.470 0.004 0.000 0.354 684 S C 1.076 175.657 174.600 -0.032 0.000 1.059 684 S CA 0.833 59.023 58.200 -0.016 0.000 1.060 684 S CB -1.923 61.335 63.200 0.096 0.000 0.908 684 S HN 1.199 nan 8.310 nan 0.000 0.475 685 G N 2.187 110.945 108.800 -0.070 0.000 2.553 685 G HA2 -0.312 3.651 3.960 0.004 0.000 0.218 685 G HA3 -0.312 3.651 3.960 0.004 0.000 0.218 685 G C 1.438 176.253 174.900 -0.142 0.000 1.195 685 G CA 1.514 46.589 45.100 -0.043 0.000 0.779 685 G HN 1.259 nan 8.290 nan 0.000 0.577 686 S N 0.634 116.016 115.700 -0.530 0.000 2.561 686 S HA 0.057 4.529 4.470 0.004 0.000 0.225 686 S C 2.081 176.645 174.600 -0.059 0.000 0.977 686 S CA 0.843 58.565 58.200 -0.797 0.000 0.926 686 S CB -0.354 62.080 63.200 -1.278 0.000 0.769 686 S HN 0.739 nan 8.310 nan 0.000 0.533 687 I N 0.803 121.381 120.570 0.013 0.000 3.812 687 I HA 0.240 4.412 4.170 0.004 0.000 0.320 687 I C 0.482 176.733 176.117 0.224 0.000 1.276 687 I CA -0.238 61.145 61.300 0.138 0.000 1.164 687 I CB -0.580 37.498 38.000 0.129 0.000 1.009 687 I HN 0.207 nan 8.210 nan 0.000 0.431 688 T N -1.684 112.990 114.554 0.201 0.000 2.902 688 T HA 0.470 4.822 4.350 0.004 0.000 0.283 688 T C -1.606 173.270 174.700 0.293 0.000 1.009 688 T CA -1.938 60.293 62.100 0.218 0.000 1.051 688 T CB 1.655 70.599 68.868 0.126 0.000 0.999 688 T HN -0.089 nan 8.240 nan 0.000 0.474 689 P HA -0.045 nan 4.420 nan 0.000 0.223 689 P C 1.785 179.291 177.300 0.342 0.000 1.151 689 P CA 0.738 64.030 63.100 0.321 0.000 0.787 689 P CB -0.369 31.462 31.700 0.218 0.000 0.788 690 V N -3.609 116.454 119.914 0.247 0.000 2.515 690 V HA -0.199 3.924 4.120 0.004 0.000 0.250 690 V C 2.336 178.510 176.094 0.134 0.000 1.058 690 V CA 1.170 63.576 62.300 0.177 0.000 1.064 690 V CB -2.248 29.603 31.823 0.046 0.000 0.675 690 V HN -0.099 nan 8.190 nan 0.000 0.461 691 F N 1.748 121.676 119.950 -0.036 0.000 2.154 691 F HA -0.215 4.313 4.527 0.003 0.000 0.301 691 F C 2.464 178.394 175.800 0.216 0.000 1.087 691 F CA 2.385 60.377 58.000 -0.014 0.000 1.274 691 F CB -0.243 38.648 39.000 -0.183 0.000 1.009 691 F HN 0.281 nan 8.300 nan 0.000 0.485 692 H N -1.201 118.201 119.070 0.553 0.000 2.539 692 H HA 0.103 4.661 4.556 0.004 0.000 0.269 692 H C 0.271 175.847 175.328 0.414 0.000 0.980 692 H CA 0.198 56.531 56.048 0.475 0.000 1.152 692 H CB -0.071 29.944 29.762 0.421 0.000 1.407 692 H HN 0.253 nan 8.280 nan 0.000 0.564 693 Q N 2.030 122.110 119.800 0.467 0.000 2.340 693 Q HA 0.145 4.487 4.340 0.004 0.000 0.259 693 Q C -0.587 175.650 176.000 0.394 0.000 0.964 693 Q CA -0.403 55.626 55.803 0.375 0.000 0.900 693 Q CB 0.757 29.685 28.738 0.316 0.000 1.228 693 Q HN 0.229 nan 8.270 nan 0.000 0.449 694 E N 3.570 123.952 120.200 0.304 0.000 2.392 694 E HA 0.206 4.558 4.350 0.004 0.000 0.264 694 E C -0.478 176.265 176.600 0.238 0.000 1.024 694 E CA 0.366 56.905 56.400 0.232 0.000 0.903 694 E CB 0.786 30.606 29.700 0.200 0.000 0.963 694 E HN 0.598 nan 8.360 nan 0.000 0.432 695 M N 2.242 121.985 119.600 0.239 0.000 2.619 695 M HA 0.417 4.899 4.480 0.004 0.000 0.297 695 M C -1.052 175.374 176.300 0.210 0.000 1.229 695 M CA -0.710 54.750 55.300 0.266 0.000 0.860 695 M CB 1.797 34.594 32.600 0.328 0.000 1.741 695 M HN 0.233 nan 8.290 nan 0.000 0.462 696 L N 1.586 122.949 121.223 0.233 0.000 2.333 696 L HA 0.487 4.830 4.340 0.004 0.000 0.280 696 L C -0.580 176.377 176.870 0.145 0.000 1.004 696 L CA -0.407 54.571 54.840 0.229 0.000 0.820 696 L CB 1.566 43.832 42.059 0.345 0.000 1.247 696 L HN 0.704 nan 8.230 nan 0.000 0.416 697 N N 3.227 122.000 118.700 0.121 0.000 2.425 697 N HA 0.511 5.254 4.740 0.004 0.000 0.268 697 N C -1.632 173.943 175.510 0.108 0.000 0.991 697 N CA -0.408 52.649 53.050 0.013 0.000 0.931 697 N CB 0.994 39.498 38.487 0.028 0.000 1.130 697 N HN 0.472 nan 8.380 nan 0.000 0.493 698 Y N 0.038 120.355 120.300 0.028 0.000 2.638 698 Y HA 0.479 5.031 4.550 0.004 0.000 0.335 698 Y C -1.242 174.664 175.900 0.010 0.000 1.155 698 Y CA -1.384 56.730 58.100 0.022 0.000 1.046 698 Y CB 0.836 39.321 38.460 0.042 0.000 1.303 698 Y HN 0.178 nan 8.280 nan 0.000 0.460 699 R N 1.977 122.590 120.500 0.188 0.000 2.295 699 R HA 0.663 5.005 4.340 0.004 0.000 0.324 699 R C -1.341 175.035 176.300 0.126 0.000 0.968 699 R CA -0.569 55.582 56.100 0.086 0.000 0.837 699 R CB 1.199 31.533 30.300 0.057 0.000 1.133 699 R HN 0.641 nan 8.270 nan 0.000 0.450 700 L N 1.954 123.221 121.223 0.074 0.000 2.330 700 L HA 0.558 4.901 4.340 0.004 0.000 0.271 700 L C 0.373 177.263 176.870 0.032 0.000 1.013 700 L CA -0.879 54.006 54.840 0.075 0.000 0.816 700 L CB 2.232 44.332 42.059 0.069 0.000 1.287 700 L HN 0.657 nan 8.230 nan 0.000 0.435 701 T N -0.977 113.604 114.554 0.045 0.000 2.918 701 T HA 0.591 4.944 4.350 0.004 0.000 0.286 701 T C -2.632 172.117 174.700 0.082 0.000 1.026 701 T CA -2.203 59.918 62.100 0.035 0.000 1.031 701 T CB 1.591 70.484 68.868 0.042 0.000 1.046 701 T HN 0.197 nan 8.240 nan 0.000 0.479 702 P HA 0.314 nan 4.420 nan 0.000 0.268 702 P C -0.578 176.644 177.300 -0.130 0.000 1.208 702 P CA -0.222 62.849 63.100 -0.048 0.000 0.777 702 P CB 0.451 32.110 31.700 -0.068 0.000 0.875 703 S N 0.196 115.772 115.700 -0.207 0.000 2.579 703 S HA 0.658 5.130 4.470 0.004 0.000 0.272 703 S C -1.229 173.178 174.600 -0.322 0.000 1.141 703 S CA -0.840 57.233 58.200 -0.211 0.000 0.843 703 S CB 0.733 63.891 63.200 -0.069 0.000 1.122 703 S HN 0.128 nan 8.310 nan 0.000 0.468 704 F N 1.311 121.252 119.950 -0.015 0.000 2.408 704 F HA 0.594 5.123 4.527 0.004 0.000 0.344 704 F C 0.836 176.650 175.800 0.024 0.000 1.112 704 F CA -0.306 57.701 58.000 0.012 0.000 1.096 704 F CB 1.279 40.276 39.000 -0.003 0.000 1.129 704 F HN 0.475 nan 8.300 nan 0.000 0.486 705 E N 2.241 122.579 120.200 0.231 0.000 2.266 705 E HA 0.129 4.482 4.350 0.004 0.000 0.268 705 E C -1.413 175.289 176.600 0.170 0.000 0.879 705 E CA -1.014 55.480 56.400 0.155 0.000 0.762 705 E CB 2.452 32.207 29.700 0.091 0.000 1.199 705 E HN 0.550 nan 8.360 nan 0.000 0.422 706 Y N 2.577 122.903 120.300 0.043 0.000 2.497 706 Y HA -0.019 4.533 4.550 0.004 0.000 0.334 706 Y C 0.241 176.142 175.900 0.002 0.000 1.199 706 Y CA 0.457 58.572 58.100 0.025 0.000 1.425 706 Y CB 0.601 39.071 38.460 0.016 0.000 1.291 706 Y HN 0.338 nan 8.280 nan 0.000 0.562 707 Q N 5.851 125.275 119.800 -0.627 0.000 2.413 707 Q HA 0.614 4.957 4.340 0.004 0.000 0.276 707 Q C -2.945 172.598 176.000 -0.761 0.000 1.099 707 Q CA -2.608 52.913 55.803 -0.470 0.000 0.814 707 Q CB 2.001 30.577 28.738 -0.269 0.000 1.379 707 Q HN 0.374 nan 8.270 nan 0.000 0.436 708 P HA 0.025 nan 4.420 nan 0.000 0.269 708 P C -0.875 176.101 177.300 -0.539 0.000 1.215 708 P CA -0.075 62.811 63.100 -0.357 0.000 0.780 708 P CB 0.374 31.948 31.700 -0.210 0.000 0.898 709 D N 3.737 123.738 120.400 -0.665 0.000 2.533 709 D HA -0.033 4.610 4.640 0.004 0.000 0.236 709 D C -1.232 174.399 176.300 -1.114 0.000 1.137 709 D CA -0.701 52.623 54.000 -1.126 0.000 0.867 709 D CB 0.060 39.728 40.800 -1.887 0.000 1.170 709 D HN 0.262 nan 8.370 nan 0.000 0.474 710 P HA -0.100 nan 4.420 nan 0.000 0.223 710 P C 1.342 178.088 177.300 -0.924 0.000 1.151 710 P CA 0.809 63.304 63.100 -1.007 0.000 0.787 710 P CB -0.131 30.742 31.700 -1.378 0.000 0.788 711 W N 0.152 120.972 121.300 -0.800 0.000 2.465 711 W HA 0.040 4.703 4.660 0.004 0.000 0.268 711 W C 1.350 177.859 176.519 -0.016 0.000 1.242 711 W CA 0.396 57.569 57.345 -0.287 0.000 1.248 711 W CB -2.131 27.363 29.460 0.057 0.000 1.118 711 W HN -0.164 nan 8.180 nan 0.000 0.587 712 N N 0.496 119.066 118.700 -0.216 0.000 2.354 712 N HA -0.084 4.658 4.740 0.004 0.000 0.179 712 N C 1.626 177.118 175.510 -0.029 0.000 1.021 712 N CA 2.316 55.328 53.050 -0.063 0.000 0.887 712 N CB -0.455 37.929 38.487 -0.173 0.000 0.974 712 N HN 0.504 nan 8.380 nan 0.000 0.437 713 T N -3.601 110.893 114.554 -0.100 0.000 2.971 713 T HA 0.054 4.406 4.350 0.004 0.000 0.252 713 T C 0.609 175.285 174.700 -0.040 0.000 1.022 713 T CA -0.239 61.816 62.100 -0.074 0.000 0.980 713 T CB -0.205 68.586 68.868 -0.128 0.000 1.044 713 T HN 0.072 nan 8.240 nan 0.000 0.501 714 H N 1.596 120.588 119.070 -0.130 0.000 2.964 714 H HA 0.398 4.956 4.556 0.004 0.000 0.328 714 H C -0.470 174.790 175.328 -0.113 0.000 1.030 714 H CA -0.030 55.922 56.048 -0.159 0.000 1.445 714 H CB 0.509 30.138 29.762 -0.222 0.000 1.449 714 H HN 0.036 nan 8.280 nan 0.000 0.581 715 V N 7.393 126.854 119.914 -0.754 0.000 2.356 715 V HA -0.023 4.100 4.120 0.004 0.000 0.258 715 V C -0.282 175.444 176.094 -0.614 0.000 1.065 715 V CA -0.384 61.639 62.300 -0.462 0.000 0.935 715 V CB -0.673 30.969 31.823 -0.302 0.000 1.061 715 V HN 0.756 nan 8.190 nan 0.000 0.484 716 W N 5.395 126.625 121.300 -0.116 0.000 2.397 716 W HA 0.178 4.840 4.660 0.004 0.000 0.327 716 W C 1.455 177.981 176.519 0.011 0.000 1.421 716 W CA -0.194 57.198 57.345 0.080 0.000 1.288 716 W CB 0.382 29.934 29.460 0.154 0.000 1.312 716 W HN 0.523 nan 8.180 nan 0.000 0.559 717 K N 2.828 123.354 120.400 0.210 0.000 2.167 717 K HA 0.203 4.525 4.320 0.004 0.000 0.203 717 K C 1.122 177.815 176.600 0.154 0.000 1.052 717 K CA 0.827 57.185 56.287 0.119 0.000 0.956 717 K CB -0.053 32.484 32.500 0.062 0.000 0.735 717 K HN 0.737 nan 8.250 nan 0.000 0.451 718 G N 0.000 108.944 108.800 0.240 0.000 5.446 718 G HA2 0.000 3.962 3.960 0.004 0.000 0.244 718 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 718 G CA 0.000 45.200 45.100 0.167 0.000 0.502 718 G HN 0.000 nan 8.290 nan 0.000 0.925