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 3nlz_1_A 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 DPWNTHVW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 299 R HA 0.000 nan 4.340 nan 0.000 0.208 299 R C 0.000 176.521 176.300 0.368 0.000 0.893 299 R CA 0.000 56.256 56.100 0.260 0.000 0.921 299 R CB 0.000 30.439 30.300 0.231 0.000 0.687 300 F N 2.893 122.904 119.950 0.102 0.000 2.411 300 F HA 0.488 5.114 4.527 0.165 0.000 0.355 300 F C -0.009 175.851 175.800 0.099 0.000 1.117 300 F CA -0.356 57.718 58.000 0.122 0.000 1.139 300 F CB 1.240 40.273 39.000 0.055 0.000 1.120 300 F HN -0.042 nan 8.300 nan 0.000 0.493 301 L N 4.793 126.148 121.223 0.220 0.000 2.334 301 L HA 0.515 4.954 4.340 0.165 0.000 0.276 301 L C -0.202 176.725 176.870 0.095 0.000 1.014 301 L CA -1.033 53.855 54.840 0.079 0.000 0.815 301 L CB 1.536 43.525 42.059 -0.117 0.000 1.268 301 L HN 0.368 nan 8.230 nan 0.000 0.428 302 K N 2.515 122.950 120.400 0.057 0.000 2.138 302 K HA 0.623 5.042 4.320 0.165 0.000 0.263 302 K C -0.822 175.781 176.600 0.004 0.000 0.965 302 K CA -0.637 55.666 56.287 0.028 0.000 0.868 302 K CB 2.632 35.135 32.500 0.005 0.000 1.083 302 K HN 0.413 nan 8.250 nan 0.000 0.443 303 V N -1.000 118.886 119.914 -0.046 0.000 2.540 303 V HA 0.551 4.770 4.120 0.165 0.000 0.302 303 V C -0.387 175.633 176.094 -0.123 0.000 1.035 303 V CA -1.015 61.253 62.300 -0.054 0.000 0.873 303 V CB 1.685 33.479 31.823 -0.049 0.000 0.992 303 V HN 0.736 nan 8.190 nan 0.000 0.428 304 K N 3.519 123.849 120.400 -0.117 0.000 2.207 304 K HA 0.430 4.849 4.320 0.165 0.000 0.255 304 K C -0.651 175.821 176.600 -0.213 0.000 0.941 304 K CA -0.668 55.454 56.287 -0.275 0.000 0.825 304 K CB 1.635 33.806 32.500 -0.548 0.000 1.119 304 K HN 0.904 nan 8.250 nan 0.000 0.430 305 N N 3.888 122.473 118.700 -0.192 0.000 2.419 305 N HA 0.067 4.906 4.740 0.165 0.000 0.264 305 N C -0.200 175.248 175.510 -0.104 0.000 1.031 305 N CA -0.222 52.811 53.050 -0.028 0.000 0.951 305 N CB 0.490 38.988 38.487 0.018 0.000 1.101 305 N HN 0.686 nan 8.380 nan 0.000 0.488 306 W N 2.150 123.529 121.300 0.133 0.000 2.770 306 W HA 0.140 4.899 4.660 0.164 0.000 0.256 306 W C 2.104 178.677 176.519 0.091 0.000 1.291 306 W CA -0.103 57.314 57.345 0.119 0.000 1.396 306 W CB 0.320 29.874 29.460 0.156 0.000 1.114 306 W HN 0.664 nan 8.180 nan 0.000 0.637 307 E N -0.129 120.206 120.200 0.227 0.000 2.076 307 E HA -0.158 4.291 4.350 0.165 0.000 0.190 307 E C 1.954 178.565 176.600 0.018 0.000 0.979 307 E CA 1.866 58.288 56.400 0.035 0.000 0.807 307 E CB 0.053 29.692 29.700 -0.102 0.000 0.761 307 E HN 0.223 nan 8.360 nan 0.000 0.454 308 T N -3.041 111.520 114.554 0.011 0.000 3.001 308 T HA 0.100 4.549 4.350 0.165 0.000 0.251 308 T C 0.374 175.042 174.700 -0.053 0.000 1.040 308 T CA 0.445 62.534 62.100 -0.018 0.000 0.985 308 T CB 0.352 69.213 68.868 -0.012 0.000 1.011 308 T HN 0.029 nan 8.240 nan 0.000 0.509 309 D N 0.050 120.391 120.400 -0.099 0.000 2.978 309 D HA -0.124 4.615 4.640 0.165 0.000 0.205 309 D C -0.127 176.075 176.300 -0.165 0.000 1.093 309 D CA 0.565 54.463 54.000 -0.169 0.000 1.006 309 D CB -1.928 38.800 40.800 -0.120 0.000 1.116 309 D HN 0.459 nan 8.370 nan 0.000 0.419 310 V N 1.074 120.911 119.914 -0.128 0.000 2.529 310 V HA 0.130 4.349 4.120 0.165 0.000 0.292 310 V C 0.877 176.873 176.094 -0.163 0.000 1.028 310 V CA 0.037 62.265 62.300 -0.120 0.000 1.074 310 V CB 1.458 33.228 31.823 -0.088 0.000 0.958 310 V HN -0.039 nan 8.190 nan 0.000 0.481 311 V N 7.440 127.262 119.914 -0.153 0.000 2.417 311 V HA 0.501 4.720 4.120 0.165 0.000 0.291 311 V C -0.095 175.909 176.094 -0.151 0.000 1.024 311 V CA -0.481 61.722 62.300 -0.162 0.000 0.861 311 V CB 1.546 33.284 31.823 -0.142 0.000 0.985 311 V HN 0.623 nan 8.190 nan 0.000 0.436 312 L N 3.566 124.659 121.223 -0.216 0.000 2.342 312 L HA 0.660 5.099 4.340 0.165 0.000 0.271 312 L C 0.083 176.878 176.870 -0.126 0.000 1.008 312 L CA -0.433 54.252 54.840 -0.259 0.000 0.818 312 L CB 2.345 43.998 42.059 -0.678 0.000 1.296 312 L HN 0.507 nan 8.230 nan 0.000 0.427 313 T N 0.328 114.919 114.554 0.062 0.000 2.758 313 T HA 0.179 4.628 4.350 0.165 0.000 0.285 313 T C -0.684 174.221 174.700 0.341 0.000 0.981 313 T CA -0.398 61.808 62.100 0.178 0.000 0.965 313 T CB 1.100 70.075 68.868 0.179 0.000 0.927 313 T HN 0.429 nan 8.240 nan 0.000 0.448 314 D N 2.439 123.044 120.400 0.342 0.000 2.274 314 D HA 0.188 4.926 4.640 0.165 0.000 0.239 314 D C 0.939 177.300 176.300 0.103 0.000 1.104 314 D CA -0.294 53.899 54.000 0.321 0.000 0.840 314 D CB 1.457 42.486 40.800 0.383 0.000 1.100 314 D HN 0.624 nan 8.370 nan 0.000 0.477 315 T N 1.034 115.516 114.554 -0.119 0.000 2.985 315 T HA -0.019 4.430 4.350 0.165 0.000 0.254 315 T C 1.760 176.176 174.700 -0.474 0.000 1.021 315 T CA -0.253 61.580 62.100 -0.446 0.000 0.957 315 T CB 0.136 68.714 68.868 -0.484 0.000 1.047 315 T HN 0.247 nan 8.240 nan 0.000 0.511 316 L N 2.875 123.920 121.223 -0.296 0.000 2.217 316 L HA 0.010 4.448 4.340 0.165 0.000 0.211 316 L C 2.559 179.180 176.870 -0.415 0.000 1.107 316 L CA 1.629 56.312 54.840 -0.262 0.000 0.783 316 L CB -0.813 41.183 42.059 -0.105 0.000 0.919 316 L HN 0.562 nan 8.230 nan 0.000 0.442 317 H N -1.102 117.531 119.070 -0.728 0.000 2.489 317 H HA -0.130 4.524 4.556 0.165 0.000 0.293 317 H C 1.815 176.822 175.328 -0.536 0.000 1.066 317 H CA 1.484 56.827 56.048 -1.175 0.000 1.305 317 H CB -0.634 28.371 29.762 -1.261 0.000 1.386 317 H HN 0.435 nan 8.280 nan 0.000 0.551 318 L N 0.589 121.239 121.223 -0.955 0.000 2.376 318 L HA -0.052 4.387 4.340 0.165 0.000 0.219 318 L C 2.120 178.805 176.870 -0.308 0.000 1.133 318 L CA 0.938 55.425 54.840 -0.589 0.000 0.816 318 L CB -0.142 41.559 42.059 -0.596 0.000 0.933 318 L HN 0.161 nan 8.230 nan 0.000 0.449 319 K N -0.122 120.116 120.400 -0.269 0.000 2.444 319 K HA 0.053 4.472 4.320 0.165 0.000 0.193 319 K C 1.056 177.615 176.600 -0.068 0.000 1.024 319 K CA 0.038 56.243 56.287 -0.137 0.000 1.077 319 K CB 0.150 32.586 32.500 -0.108 0.000 0.833 319 K HN 0.277 nan 8.250 nan 0.000 0.517 320 S N -0.204 115.449 115.700 -0.078 0.000 2.573 320 S HA 0.003 4.572 4.470 0.165 0.000 0.277 320 S C 0.900 175.514 174.600 0.023 0.000 1.346 320 S CA 0.013 58.233 58.200 0.033 0.000 1.034 320 S CB 1.522 64.772 63.200 0.083 0.000 0.879 320 S HN 0.101 nan 8.310 nan 0.000 0.528 321 T N 2.194 116.777 114.554 0.048 0.000 3.221 321 T HA 0.319 4.767 4.350 0.165 0.000 0.250 321 T C 0.615 175.337 174.700 0.036 0.000 0.988 321 T CA -0.190 61.929 62.100 0.032 0.000 1.163 321 T CB -0.569 68.316 68.868 0.029 0.000 1.098 321 T HN 0.572 nan 8.240 nan 0.000 0.422 322 L N 2.130 123.378 121.223 0.043 0.000 2.473 322 L HA 0.323 4.762 4.340 0.165 0.000 0.265 322 L C 0.420 177.316 176.870 0.043 0.000 1.243 322 L CA -0.045 54.818 54.840 0.038 0.000 0.822 322 L CB 0.207 42.286 42.059 0.033 0.000 1.101 322 L HN 0.321 nan 8.230 nan 0.000 0.507 323 E N -0.926 119.295 120.200 0.036 0.000 2.277 323 E HA 0.125 4.573 4.350 0.165 0.000 0.274 323 E C 0.443 177.064 176.600 0.036 0.000 1.022 323 E CA 0.059 56.480 56.400 0.036 0.000 0.853 323 E CB 1.334 31.052 29.700 0.030 0.000 1.086 323 E HN 0.694 nan 8.360 nan 0.000 0.397 324 T N -0.921 113.657 114.554 0.039 0.000 3.051 324 T HA 0.188 4.637 4.350 0.165 0.000 0.255 324 T C 1.449 176.164 174.700 0.025 0.000 1.085 324 T CA 0.392 62.513 62.100 0.035 0.000 1.109 324 T CB 0.169 69.063 68.868 0.045 0.000 0.921 324 T HN 0.759 nan 8.240 nan 0.000 0.488 325 G N 0.472 109.288 108.800 0.027 0.000 2.234 325 G HA2 -0.256 3.803 3.960 0.165 0.000 0.235 325 G HA3 -0.256 3.803 3.960 0.165 0.000 0.235 325 G C 0.318 175.236 174.900 0.029 0.000 0.997 325 G CA -0.163 44.953 45.100 0.026 0.000 0.623 325 G HN 0.753 nan 8.290 nan 0.000 0.514 326 C N 1.918 121.236 119.300 0.030 0.000 2.534 326 C HA 0.805 5.364 4.460 0.165 0.000 0.385 326 C C 1.142 176.151 174.990 0.033 0.000 1.264 326 C CA 0.574 59.609 59.018 0.030 0.000 2.342 326 C CB 0.760 28.515 27.740 0.025 0.000 2.564 326 C HN 0.951 nan 8.230 nan 0.000 0.603 327 T N -0.943 113.633 114.554 0.037 0.000 2.858 327 T HA 0.402 4.851 4.350 0.165 0.000 0.285 327 T C 0.452 175.158 174.700 0.009 0.000 1.052 327 T CA -0.509 61.616 62.100 0.042 0.000 1.009 327 T CB 0.988 69.907 68.868 0.086 0.000 1.241 327 T HN 0.540 nan 8.240 nan 0.000 0.542 328 E N -0.310 119.871 120.200 -0.032 0.000 2.268 328 E HA -0.061 4.388 4.350 0.165 0.000 0.195 328 E C 1.699 178.162 176.600 -0.230 0.000 0.995 328 E CA 1.230 57.541 56.400 -0.148 0.000 0.836 328 E CB -0.214 29.349 29.700 -0.229 0.000 0.763 328 E HN 0.596 nan 8.360 nan 0.000 0.491 329 H N -1.083 117.989 119.070 0.003 0.000 2.520 329 H HA 0.323 4.977 4.556 0.165 0.000 0.279 329 H C 0.317 175.645 175.328 0.001 0.000 0.990 329 H CA 0.369 56.418 56.048 0.002 0.000 1.288 329 H CB 0.907 30.671 29.762 0.003 0.000 1.446 329 H HN 0.114 nan 8.280 nan 0.000 0.538 330 I N 0.567 121.199 120.570 0.104 0.000 2.607 330 I HA 0.178 4.447 4.170 0.165 0.000 0.290 330 I C -1.095 175.044 176.117 0.036 0.000 1.129 330 I CA -0.664 60.673 61.300 0.062 0.000 1.042 330 I CB 1.945 39.983 38.000 0.063 0.000 1.242 330 I HN 0.012 nan 8.210 nan 0.000 0.421 331 C N 7.778 127.090 119.300 0.021 0.000 2.307 331 C HA 0.529 5.088 4.460 0.165 0.000 0.340 331 C C 0.773 175.775 174.990 0.020 0.000 1.275 331 C CA -0.477 58.549 59.018 0.014 0.000 1.811 331 C CB 0.320 28.059 27.740 -0.001 0.000 2.372 331 C HN 0.872 nan 8.230 nan 0.000 0.531 332 M N 4.963 124.578 119.600 0.025 0.000 2.673 332 M HA 0.194 4.772 4.480 0.165 0.000 0.334 332 M C 1.789 178.112 176.300 0.038 0.000 1.211 332 M CA 0.025 55.343 55.300 0.030 0.000 0.962 332 M CB 0.191 32.809 32.600 0.029 0.000 1.343 332 M HN 1.022 nan 8.290 nan 0.000 0.511 333 G N 0.962 109.785 108.800 0.038 0.000 2.462 333 G HA2 -0.208 3.851 3.960 0.165 0.000 0.220 333 G HA3 -0.208 3.851 3.960 0.165 0.000 0.220 333 G C 1.399 176.357 174.900 0.096 0.000 1.121 333 G CA 1.450 46.585 45.100 0.058 0.000 0.758 333 G HN 0.582 nan 8.290 nan 0.000 0.559 334 S N -0.434 115.316 115.700 0.084 0.000 2.557 334 S HA 0.368 4.937 4.470 0.165 0.000 0.223 334 S C 0.536 175.198 174.600 0.104 0.000 0.969 334 S CA -0.619 57.647 58.200 0.110 0.000 0.927 334 S CB 0.186 63.435 63.200 0.081 0.000 0.806 334 S HN -0.002 nan 8.310 nan 0.000 0.489 335 I N 2.590 123.210 120.570 0.082 0.000 2.416 335 I HA 0.267 4.536 4.170 0.165 0.000 0.288 335 I C 1.544 177.712 176.117 0.085 0.000 1.051 335 I CA -0.284 61.055 61.300 0.066 0.000 1.375 335 I CB 0.213 38.236 38.000 0.039 0.000 1.407 335 I HN 0.268 nan 8.210 nan 0.000 0.516 336 M N 5.474 125.127 119.600 0.090 0.000 2.159 336 M HA -0.059 4.520 4.480 0.165 0.000 0.263 336 M C 0.381 176.680 176.300 -0.002 0.000 1.063 336 M CA 1.791 57.159 55.300 0.113 0.000 1.110 336 M CB -0.002 32.655 32.600 0.096 0.000 1.374 336 M HN 0.382 nan 8.290 nan 0.000 0.411 337 L N 1.478 122.682 121.223 -0.033 0.000 2.502 337 L HA 0.335 4.774 4.340 0.165 0.000 0.247 337 L C -1.915 174.948 176.870 -0.011 0.000 1.180 337 L CA -1.568 53.239 54.840 -0.055 0.000 0.956 337 L CB 0.041 42.047 42.059 -0.088 0.000 1.282 337 L HN 0.056 nan 8.230 nan 0.000 0.470 349 R N 0.897 121.399 120.500 0.004 0.000 2.390 349 R HA 0.623 5.062 4.340 0.165 0.000 0.291 349 R C -0.046 176.270 176.300 0.026 0.000 1.070 349 R CA -0.056 56.053 56.100 0.015 0.000 1.014 349 R CB 1.204 31.514 30.300 0.017 0.000 1.007 349 R HN 0.924 nan 8.270 nan 0.000 0.466 350 T N 1.798 116.370 114.554 0.030 0.000 2.849 350 T HA 0.112 4.561 4.350 0.165 0.000 0.284 350 T C 1.289 176.019 174.700 0.050 0.000 1.004 350 T CA -0.846 61.275 62.100 0.034 0.000 1.021 350 T CB 1.144 70.029 68.868 0.029 0.000 1.013 350 T HN 0.431 nan 8.240 nan 0.000 0.527 351 K N 0.781 121.210 120.400 0.049 0.000 2.173 351 K HA -0.218 4.201 4.320 0.165 0.000 0.207 351 K C 1.405 178.052 176.600 0.079 0.000 1.046 351 K CA 2.078 58.402 56.287 0.062 0.000 0.929 351 K CB -0.251 32.270 32.500 0.036 0.000 0.720 351 K HN 0.570 nan 8.250 nan 0.000 0.453 352 D N 0.575 121.012 120.400 0.062 0.000 2.123 352 D HA -0.119 4.620 4.640 0.165 0.000 0.200 352 D C 1.901 178.251 176.300 0.084 0.000 0.976 352 D CA 1.046 55.087 54.000 0.068 0.000 0.831 352 D CB -0.069 40.758 40.800 0.045 0.000 0.974 352 D HN 0.225 nan 8.370 nan 0.000 0.469 353 Q N -0.324 119.517 119.800 0.068 0.000 2.172 353 Q HA 0.005 4.444 4.340 0.165 0.000 0.200 353 Q C 1.822 177.866 176.000 0.074 0.000 0.964 353 Q CA 0.389 56.228 55.803 0.060 0.000 0.855 353 Q CB 0.034 28.798 28.738 0.043 0.000 0.918 353 Q HN 0.169 nan 8.270 nan 0.000 0.444 354 L N -0.428 120.854 121.223 0.098 0.000 2.072 354 L HA -0.064 4.375 4.340 0.165 0.000 0.205 354 L C 1.862 178.812 176.870 0.133 0.000 1.079 354 L CA 1.492 56.405 54.840 0.122 0.000 0.752 354 L CB -0.480 41.668 42.059 0.149 0.000 0.906 354 L HN 0.160 nan 8.230 nan 0.000 0.436 355 F N 1.666 121.624 119.950 0.013 0.000 2.134 355 F HA -0.060 4.566 4.527 0.164 0.000 0.299 355 F C -0.570 175.228 175.800 -0.003 0.000 1.097 355 F CA 1.299 59.286 58.000 -0.021 0.000 1.264 355 F CB -1.480 37.497 39.000 -0.037 0.000 1.001 355 F HN 0.177 nan 8.300 nan 0.000 0.479 356 P HA -0.152 nan 4.420 nan 0.000 0.218 356 P C 2.062 179.279 177.300 -0.139 0.000 1.149 356 P CA 1.547 64.561 63.100 -0.144 0.000 0.817 356 P CB -0.178 31.518 31.700 -0.007 0.000 0.785 357 L N -0.425 120.761 121.223 -0.061 0.000 2.027 357 L HA -0.116 4.323 4.340 0.165 0.000 0.206 357 L C 2.788 179.665 176.870 0.013 0.000 1.074 357 L CA 1.574 56.414 54.840 -0.001 0.000 0.745 357 L CB -1.318 40.762 42.059 0.036 0.000 0.898 357 L HN -0.069 nan 8.230 nan 0.000 0.433 358 A N 0.256 123.037 122.820 -0.063 0.000 1.883 358 A HA -0.283 4.135 4.320 0.165 0.000 0.217 358 A C 2.401 179.889 177.584 -0.160 0.000 1.186 358 A CA 2.206 54.188 52.037 -0.092 0.000 0.624 358 A CB -0.507 18.249 19.000 -0.408 0.000 0.822 358 A HN 0.347 nan 8.150 nan 0.000 0.444 359 K N -0.337 119.784 120.400 -0.464 0.000 2.026 359 K HA -0.204 4.215 4.320 0.165 0.000 0.208 359 K C 2.143 178.687 176.600 -0.093 0.000 1.048 359 K CA 1.620 57.673 56.287 -0.389 0.000 0.929 359 K CB -0.218 31.906 32.500 -0.626 0.000 0.713 359 K HN 0.613 nan 8.250 nan 0.000 0.439 360 E N -0.194 119.978 120.200 -0.047 0.000 2.058 360 E HA -0.238 4.211 4.350 0.165 0.000 0.194 360 E C 1.911 178.579 176.600 0.113 0.000 0.997 360 E CA 1.410 57.837 56.400 0.044 0.000 0.801 360 E CB -0.224 29.503 29.700 0.045 0.000 0.746 360 E HN 0.379 nan 8.360 nan 0.000 0.450 361 F N 1.323 121.287 119.950 0.024 0.000 2.102 361 F HA -0.135 4.492 4.527 0.166 0.000 0.298 361 F C 2.035 177.893 175.800 0.097 0.000 1.105 361 F CA 1.344 59.390 58.000 0.076 0.000 1.239 361 F CB -0.289 38.769 39.000 0.096 0.000 0.991 361 F HN -0.014 nan 8.300 nan 0.000 0.474 362 L N -0.089 121.107 121.223 -0.045 0.000 2.141 362 L HA -0.194 4.245 4.340 0.165 0.000 0.209 362 L C 2.097 178.975 176.870 0.012 0.000 1.094 362 L CA 1.209 56.024 54.840 -0.043 0.000 0.763 362 L CB -0.857 41.293 42.059 0.153 0.000 0.908 362 L HN 0.090 nan 8.230 nan 0.000 0.437 363 D N 0.057 120.499 120.400 0.071 0.000 2.097 363 D HA -0.223 4.516 4.640 0.165 0.000 0.195 363 D C 2.284 178.631 176.300 0.080 0.000 0.989 363 D CA 1.518 55.632 54.000 0.189 0.000 0.827 363 D CB -0.193 40.810 40.800 0.339 0.000 0.966 363 D HN 0.521 nan 8.370 nan 0.000 0.456 364 Q N -0.535 119.235 119.800 -0.050 0.000 2.119 364 Q HA -0.217 4.222 4.340 0.165 0.000 0.201 364 Q C 2.209 178.006 176.000 -0.339 0.000 0.972 364 Q CA 1.040 56.771 55.803 -0.121 0.000 0.847 364 Q CB -0.723 27.989 28.738 -0.043 0.000 0.903 364 Q HN 0.382 nan 8.270 nan 0.000 0.433 365 Y N 0.686 120.531 120.300 -0.759 0.000 2.114 365 Y HA -0.257 4.392 4.550 0.166 0.000 0.284 365 Y C 1.633 177.053 175.900 -0.801 0.000 1.143 365 Y CA 1.651 59.032 58.100 -1.199 0.000 1.135 365 Y CB -0.469 37.191 38.460 -1.333 0.000 0.980 365 Y HN 0.085 nan 8.280 nan 0.000 0.499 366 Y N -0.850 119.073 120.300 -0.629 0.000 2.293 366 Y HA -0.190 4.459 4.550 0.165 0.000 0.291 366 Y C 3.058 178.726 175.900 -0.387 0.000 1.137 366 Y CA 1.701 59.428 58.100 -0.622 0.000 1.202 366 Y CB -0.720 37.213 38.460 -0.878 0.000 0.990 366 Y HN 0.183 nan 8.280 nan 0.000 0.537 367 S N -0.493 115.154 115.700 -0.087 0.000 2.368 367 S HA -0.220 4.349 4.470 0.165 0.000 0.225 367 S C 2.382 176.875 174.600 -0.178 0.000 1.030 367 S CA 1.582 59.748 58.200 -0.056 0.000 0.999 367 S CB -0.644 62.493 63.200 -0.105 0.000 0.844 367 S HN 0.629 nan 8.310 nan 0.000 0.459 368 S N 1.931 117.451 115.700 -0.301 0.000 2.400 368 S HA -0.096 4.473 4.470 0.165 0.000 0.232 368 S C 1.601 176.046 174.600 -0.258 0.000 1.025 368 S CA 1.234 59.296 58.200 -0.231 0.000 0.993 368 S CB -0.951 62.137 63.200 -0.187 0.000 0.808 368 S HN 0.803 nan 8.310 nan 0.000 0.478 369 I N -2.224 118.083 120.570 -0.439 0.000 3.858 369 I HA 0.440 4.709 4.170 0.165 0.000 0.325 369 I C -0.089 175.911 176.117 -0.194 0.000 1.403 369 I CA -0.715 60.380 61.300 -0.340 0.000 1.169 369 I CB -0.625 37.070 38.000 -0.508 0.000 1.077 369 I HN -0.003 nan 8.210 nan 0.000 0.403 370 K N 1.594 121.913 120.400 -0.135 0.000 3.077 370 K HA -0.191 4.228 4.320 0.165 0.000 0.264 370 K C 0.314 176.914 176.600 -0.000 0.000 1.008 370 K CA 0.674 56.933 56.287 -0.047 0.000 0.740 370 K CB -1.406 31.073 32.500 -0.036 0.000 1.273 370 K HN 0.590 nan 8.250 nan 0.000 0.477 371 R N 0.234 120.746 120.500 0.020 0.000 2.690 371 R HA 0.163 4.602 4.340 0.165 0.000 0.419 371 R C -0.434 175.956 176.300 0.150 0.000 1.090 371 R CA -0.492 55.665 56.100 0.095 0.000 1.064 371 R CB 0.329 30.709 30.300 0.133 0.000 1.391 371 R HN 0.149 nan 8.270 nan 0.000 0.586 372 F N 0.716 120.673 119.950 0.011 0.000 2.538 372 F HA 0.214 4.840 4.527 0.164 0.000 0.371 372 F C 1.454 177.360 175.800 0.178 0.000 1.087 372 F CA 1.564 59.606 58.000 0.069 0.000 1.250 372 F CB 0.903 39.907 39.000 0.007 0.000 1.110 372 F HN 0.435 nan 8.300 nan 0.000 0.570 373 G N 3.262 111.951 108.800 -0.185 0.000 2.155 373 G HA2 -0.295 3.764 3.960 0.165 0.000 0.257 373 G HA3 -0.295 3.764 3.960 0.165 0.000 0.257 373 G C 0.224 175.048 174.900 -0.126 0.000 0.983 373 G CA 0.416 45.367 45.100 -0.249 0.000 0.676 373 G HN 1.130 nan 8.290 nan 0.000 0.528 374 S N -0.919 114.749 115.700 -0.053 0.000 2.632 374 S HA 0.547 5.116 4.470 0.165 0.000 0.267 374 S C 1.385 175.926 174.600 -0.098 0.000 1.276 374 S CA 0.438 58.614 58.200 -0.040 0.000 0.998 374 S CB 1.895 65.107 63.200 0.020 0.000 0.953 374 S HN 0.450 nan 8.310 nan 0.000 0.547 375 K N 0.822 121.180 120.400 -0.069 0.000 2.044 375 K HA -0.174 4.245 4.320 0.165 0.000 0.210 375 K C 2.243 178.786 176.600 -0.095 0.000 1.049 375 K CA 1.514 57.752 56.287 -0.082 0.000 0.927 375 K CB -0.939 31.533 32.500 -0.046 0.000 0.713 375 K HN 0.783 nan 8.250 nan 0.000 0.443 376 A N 0.485 123.275 122.820 -0.051 0.000 1.940 376 A HA -0.242 4.177 4.320 0.165 0.000 0.219 376 A C 2.040 179.481 177.584 -0.238 0.000 1.176 376 A CA 1.845 53.866 52.037 -0.027 0.000 0.631 376 A CB -0.943 18.123 19.000 0.111 0.000 0.814 376 A HN 0.651 nan 8.150 nan 0.000 0.446 377 H N -1.356 117.336 119.070 -0.630 0.000 2.293 377 H HA -0.133 4.522 4.556 0.165 0.000 0.300 377 H C 2.025 176.967 175.328 -0.643 0.000 1.082 377 H CA 1.584 56.911 56.048 -1.201 0.000 1.308 377 H CB -0.058 29.152 29.762 -0.920 0.000 1.375 377 H HN 0.331 nan 8.280 nan 0.000 0.495 378 M N 0.860 120.193 119.600 -0.445 0.000 2.117 378 M HA -0.139 4.439 4.480 0.165 0.000 0.262 378 M C 1.713 177.884 176.300 -0.214 0.000 1.065 378 M CA 1.089 56.166 55.300 -0.371 0.000 1.114 378 M CB -0.826 31.602 32.600 -0.287 0.000 1.361 378 M HN 0.316 nan 8.290 nan 0.000 0.408 379 D N -0.034 120.270 120.400 -0.160 0.000 2.123 379 D HA -0.176 4.563 4.640 0.165 0.000 0.196 379 D C 2.096 178.364 176.300 -0.053 0.000 0.992 379 D CA 1.275 55.224 54.000 -0.085 0.000 0.833 379 D CB -0.270 40.500 40.800 -0.050 0.000 0.954 379 D HN 0.307 nan 8.370 nan 0.000 0.455 380 R N 0.142 120.605 120.500 -0.062 0.000 2.090 380 R HA -0.050 4.388 4.340 0.165 0.000 0.228 380 R C 2.034 178.350 176.300 0.027 0.000 1.110 380 R CA 0.718 56.833 56.100 0.025 0.000 0.973 380 R CB -0.599 29.779 30.300 0.130 0.000 0.869 380 R HN 0.044 nan 8.270 nan 0.000 0.440 381 L N 1.177 122.387 121.223 -0.021 0.000 2.017 381 L HA -0.091 4.348 4.340 0.165 0.000 0.208 381 L C 2.283 179.206 176.870 0.087 0.000 1.073 381 L CA 2.163 57.032 54.840 0.048 0.000 0.745 381 L CB -0.827 41.214 42.059 -0.030 0.000 0.894 381 L HN 0.333 nan 8.230 nan 0.000 0.432 382 E N -0.111 120.086 120.200 -0.006 0.000 2.058 382 E HA -0.295 4.154 4.350 0.165 0.000 0.194 382 E C 2.161 178.746 176.600 -0.024 0.000 0.997 382 E CA 1.924 58.303 56.400 -0.036 0.000 0.801 382 E CB -0.262 29.403 29.700 -0.058 0.000 0.746 382 E HN 0.547 nan 8.360 nan 0.000 0.450 383 E N -0.569 119.631 120.200 0.001 0.000 2.058 383 E HA -0.168 4.280 4.350 0.165 0.000 0.194 383 E C 2.036 178.652 176.600 0.028 0.000 0.997 383 E CA 1.604 58.014 56.400 0.017 0.000 0.801 383 E CB -0.005 29.718 29.700 0.039 0.000 0.746 383 E HN 0.236 nan 8.360 nan 0.000 0.450 384 V N 1.483 121.419 119.914 0.037 0.000 2.427 384 V HA -0.223 3.995 4.120 0.165 0.000 0.248 384 V C 2.262 178.366 176.094 0.017 0.000 1.051 384 V CA 1.868 64.164 62.300 -0.006 0.000 1.048 384 V CB -0.794 30.940 31.823 -0.149 0.000 0.666 384 V HN 0.336 nan 8.190 nan 0.000 0.456 385 N N 0.576 119.294 118.700 0.031 0.000 2.069 385 N HA -0.192 4.647 4.740 0.165 0.000 0.191 385 N C 1.809 177.215 175.510 -0.173 0.000 1.031 385 N CA 1.686 54.585 53.050 -0.252 0.000 0.852 385 N CB -0.193 37.970 38.487 -0.540 0.000 1.018 385 N HN 0.445 nan 8.380 nan 0.000 0.423 386 K N 0.189 120.527 120.400 -0.104 0.000 2.057 386 K HA -0.172 4.246 4.320 0.165 0.000 0.207 386 K C 1.953 178.538 176.600 -0.025 0.000 1.049 386 K CA 1.275 57.522 56.287 -0.067 0.000 0.931 386 K CB -0.183 32.291 32.500 -0.043 0.000 0.714 386 K HN 0.392 nan 8.250 nan 0.000 0.440 387 E N 1.107 121.314 120.200 0.011 0.000 2.077 387 E HA -0.174 4.275 4.350 0.165 0.000 0.193 387 E C 1.963 178.605 176.600 0.069 0.000 0.989 387 E CA 0.936 57.370 56.400 0.056 0.000 0.800 387 E CB 0.021 29.786 29.700 0.109 0.000 0.746 387 E HN 0.240 nan 8.360 nan 0.000 0.452 388 I N 0.935 121.545 120.570 0.066 0.000 2.202 388 I HA -0.212 4.057 4.170 0.165 0.000 0.242 388 I C 2.543 178.678 176.117 0.030 0.000 1.091 388 I CA 0.829 62.179 61.300 0.084 0.000 1.368 388 I CB -0.222 37.844 38.000 0.110 0.000 1.058 388 I HN 0.104 nan 8.210 nan 0.000 0.410 389 E N 0.325 120.512 120.200 -0.021 0.000 2.085 389 E HA -0.233 4.216 4.350 0.165 0.000 0.194 389 E C 2.328 178.920 176.600 -0.014 0.000 0.994 389 E CA 1.751 58.131 56.400 -0.034 0.000 0.801 389 E CB -0.183 29.472 29.700 -0.074 0.000 0.743 389 E HN 0.359 nan 8.360 nan 0.000 0.453 390 S N -0.494 115.203 115.700 -0.006 0.000 2.406 390 S HA -0.068 4.501 4.470 0.165 0.000 0.224 390 S C 1.954 176.562 174.600 0.012 0.000 1.030 390 S CA 1.728 59.928 58.200 0.001 0.000 0.958 390 S CB -0.006 63.194 63.200 0.001 0.000 0.811 390 S HN 0.361 nan 8.310 nan 0.000 0.489 391 T N -1.776 112.793 114.554 0.026 0.000 3.010 391 T HA 0.265 4.714 4.350 0.165 0.000 0.257 391 T C 1.029 175.749 174.700 0.033 0.000 1.020 391 T CA 1.132 63.250 62.100 0.029 0.000 0.938 391 T CB -0.082 68.809 68.868 0.038 0.000 1.049 391 T HN 1.161 nan 8.240 nan 0.000 0.522 392 S N -1.105 114.620 115.700 0.041 0.000 2.857 392 S HA -0.199 4.369 4.470 0.165 0.000 0.268 392 S C 0.304 174.945 174.600 0.070 0.000 1.297 392 S CA 1.549 59.776 58.200 0.046 0.000 1.280 392 S CB -2.639 60.578 63.200 0.028 0.000 1.562 392 S HN 1.186 nan 8.310 nan 0.000 0.661 393 T N -0.231 114.379 114.554 0.093 0.000 2.645 393 T HA 0.696 5.145 4.350 0.165 0.000 0.300 393 T C -1.613 173.229 174.700 0.238 0.000 1.210 393 T CA -0.015 62.161 62.100 0.127 0.000 1.034 393 T CB 1.313 70.190 68.868 0.016 0.000 1.537 393 T HN 1.452 nan 8.240 nan 0.000 0.492 394 Y N -0.603 119.705 120.300 0.014 0.000 2.670 394 Y HA 0.818 5.468 4.550 0.167 0.000 0.334 394 Y C -1.479 174.435 175.900 0.023 0.000 1.185 394 Y CA -1.246 56.873 58.100 0.031 0.000 1.053 394 Y CB 1.076 39.575 38.460 0.064 0.000 1.298 394 Y HN 0.373 nan 8.280 nan 0.000 0.459 395 Q N 2.302 122.117 119.800 0.025 0.000 2.316 395 Q HA 0.472 4.911 4.340 0.165 0.000 0.264 395 Q C -0.980 175.043 176.000 0.037 0.000 0.987 395 Q CA -0.765 55.008 55.803 -0.049 0.000 0.852 395 Q CB 2.779 31.531 28.738 0.024 0.000 1.287 395 Q HN 0.792 nan 8.270 nan 0.000 0.448 396 L N 2.264 123.471 121.223 -0.026 0.000 2.397 396 L HA 0.221 4.659 4.340 0.165 0.000 0.271 396 L C 0.832 177.732 176.870 0.050 0.000 1.148 396 L CA -0.433 54.446 54.840 0.063 0.000 0.825 396 L CB 0.330 42.405 42.059 0.026 0.000 1.117 396 L HN 0.204 nan 8.230 nan 0.000 0.456 397 K N 1.645 122.076 120.400 0.051 0.000 2.319 397 K HA 0.019 4.438 4.320 0.165 0.000 0.265 397 K C 0.420 177.009 176.600 -0.019 0.000 1.000 397 K CA -0.328 55.967 56.287 0.013 0.000 0.943 397 K CB 0.658 33.157 32.500 -0.000 0.000 0.950 397 K HN 0.464 nan 8.250 nan 0.000 0.485 398 D N 0.869 121.260 120.400 -0.014 0.000 2.123 398 D HA -0.158 4.580 4.640 0.165 0.000 0.196 398 D C 1.728 178.016 176.300 -0.021 0.000 0.992 398 D CA 2.080 56.067 54.000 -0.023 0.000 0.833 398 D CB -0.280 40.513 40.800 -0.012 0.000 0.954 398 D HN 0.731 nan 8.370 nan 0.000 0.455 399 T N -0.937 113.605 114.554 -0.020 0.000 2.720 399 T HA -0.157 4.292 4.350 0.165 0.000 0.268 399 T C 1.795 176.459 174.700 -0.060 0.000 1.037 399 T CA 1.219 63.321 62.100 0.003 0.000 1.144 399 T CB -0.406 68.488 68.868 0.043 0.000 0.864 399 T HN 0.238 nan 8.240 nan 0.000 0.444 400 E N 0.837 120.897 120.200 -0.232 0.000 2.106 400 E HA 0.041 4.490 4.350 0.165 0.000 0.192 400 E C 2.109 178.787 176.600 0.130 0.000 0.984 400 E CA 0.809 57.074 56.400 -0.225 0.000 0.806 400 E CB -0.282 29.329 29.700 -0.148 0.000 0.750 400 E HN 0.338 nan 8.360 nan 0.000 0.458 401 L N 1.053 122.286 121.223 0.017 0.000 2.017 401 L HA -0.153 4.286 4.340 0.165 0.000 0.208 401 L C 2.071 178.931 176.870 -0.016 0.000 1.073 401 L CA 1.487 56.292 54.840 -0.058 0.000 0.745 401 L CB -0.144 41.828 42.059 -0.144 0.000 0.894 401 L HN 0.095 nan 8.230 nan 0.000 0.432 402 I N -1.572 119.016 120.570 0.030 0.000 2.179 402 I HA -0.353 3.916 4.170 0.165 0.000 0.242 402 I C 2.401 178.628 176.117 0.183 0.000 1.088 402 I CA 1.840 63.178 61.300 0.064 0.000 1.357 402 I CB -0.532 37.502 38.000 0.056 0.000 1.051 402 I HN 0.366 nan 8.210 nan 0.000 0.409 403 Y N 1.682 122.083 120.300 0.167 0.000 2.165 403 Y HA -0.239 4.410 4.550 0.164 0.000 0.286 403 Y C 2.382 178.496 175.900 0.357 0.000 1.155 403 Y CA 1.792 60.074 58.100 0.303 0.000 1.164 403 Y CB -0.760 37.892 38.460 0.320 0.000 0.978 403 Y HN 0.095 nan 8.280 nan 0.000 0.513 404 G N -0.268 108.747 108.800 0.358 0.000 2.418 404 G HA2 -0.243 3.816 3.960 0.165 0.000 0.217 404 G HA3 -0.243 3.816 3.960 0.165 0.000 0.217 404 G C 1.787 176.680 174.900 -0.012 0.000 1.158 404 G CA 0.953 46.162 45.100 0.182 0.000 0.771 404 G HN 0.619 nan 8.290 nan 0.000 0.545 405 A N 0.833 123.637 122.820 -0.027 0.000 1.898 405 A HA 0.032 4.451 4.320 0.165 0.000 0.216 405 A C 2.296 179.942 177.584 0.104 0.000 1.181 405 A CA 1.926 53.942 52.037 -0.036 0.000 0.620 405 A CB -0.355 18.623 19.000 -0.035 0.000 0.819 405 A HN 0.363 nan 8.150 nan 0.000 0.442 406 K N -1.271 119.228 120.400 0.165 0.000 2.063 406 K HA -0.188 4.230 4.320 0.165 0.000 0.208 406 K C 1.925 178.607 176.600 0.135 0.000 1.048 406 K CA 1.839 58.298 56.287 0.287 0.000 0.928 406 K CB -0.309 32.393 32.500 0.337 0.000 0.713 406 K HN 0.648 nan 8.250 nan 0.000 0.442 407 H N -0.260 118.739 119.070 -0.119 0.000 2.462 407 H HA 0.062 4.716 4.556 0.164 0.000 0.292 407 H C 1.870 177.080 175.328 -0.197 0.000 1.049 407 H CA 1.082 56.949 56.048 -0.302 0.000 1.334 407 H CB -0.047 29.442 29.762 -0.456 0.000 1.404 407 H HN 0.250 nan 8.280 nan 0.000 0.544 408 A N 0.424 123.190 122.820 -0.089 0.000 1.908 408 A HA -0.215 4.203 4.320 0.165 0.000 0.218 408 A C 2.038 179.676 177.584 0.091 0.000 1.181 408 A CA 1.559 53.452 52.037 -0.241 0.000 0.627 408 A CB -0.939 17.548 19.000 -0.856 0.000 0.818 408 A HN 0.613 nan 8.150 nan 0.000 0.445 409 W N 0.782 122.112 121.300 0.049 0.000 2.381 409 W HA -0.076 4.685 4.660 0.168 0.000 0.301 409 W C 2.333 178.812 176.519 -0.067 0.000 1.205 409 W CA 1.361 58.750 57.345 0.073 0.000 1.285 409 W CB -0.655 28.837 29.460 0.053 0.000 1.133 409 W HN 0.355 nan 8.180 nan 0.000 0.521 410 R N 0.325 120.704 120.500 -0.202 0.000 2.105 410 R HA -0.188 4.251 4.340 0.165 0.000 0.239 410 R C 1.507 177.612 176.300 -0.325 0.000 1.135 410 R CA 1.825 57.560 56.100 -0.608 0.000 0.967 410 R CB -0.525 28.994 30.300 -1.301 0.000 0.861 410 R HN 0.082 nan 8.270 nan 0.000 0.442 411 N N 0.232 118.820 118.700 -0.187 0.000 2.461 411 N HA 0.013 4.852 4.740 0.165 0.000 0.188 411 N C -0.400 175.084 175.510 -0.044 0.000 1.134 411 N CA 0.605 53.586 53.050 -0.115 0.000 0.878 411 N CB 0.487 38.923 38.487 -0.085 0.000 0.972 411 N HN 0.157 nan 8.380 nan 0.000 0.456 412 A N 1.039 123.887 122.820 0.047 0.000 2.655 412 A HA 0.170 4.589 4.320 0.165 0.000 0.297 412 A C 1.394 178.986 177.584 0.013 0.000 1.461 412 A CA -0.233 51.850 52.037 0.077 0.000 1.146 412 A CB -0.260 18.853 19.000 0.188 0.000 1.108 412 A HN 0.270 nan 8.150 nan 0.000 0.550 413 S N 2.556 118.219 115.700 -0.062 0.000 2.474 413 S HA -0.139 4.430 4.470 0.165 0.000 0.235 413 S C 1.421 175.971 174.600 -0.083 0.000 0.997 413 S CA 0.957 59.111 58.200 -0.077 0.000 0.949 413 S CB -0.198 62.917 63.200 -0.141 0.000 0.766 413 S HN 0.748 nan 8.310 nan 0.000 0.517 414 R N -0.223 120.194 120.500 -0.138 0.000 2.310 414 R HA 0.266 4.705 4.340 0.165 0.000 0.202 414 R C 0.140 176.444 176.300 0.006 0.000 0.933 414 R CA 0.014 56.039 56.100 -0.125 0.000 1.054 414 R CB -0.146 29.872 30.300 -0.471 0.000 0.985 414 R HN 0.437 nan 8.270 nan 0.000 0.489 415 C N 0.343 119.641 119.300 -0.002 0.000 2.255 415 C HA 0.237 4.796 4.460 0.165 0.000 0.326 415 C C 1.906 176.852 174.990 -0.073 0.000 1.258 415 C CA -0.737 58.307 59.018 0.042 0.000 1.676 415 C CB 0.568 28.416 27.740 0.180 0.000 2.314 415 C HN 0.287 nan 8.230 nan 0.000 0.509 416 V N 5.888 125.709 119.914 -0.155 0.000 3.217 416 V HA 0.153 4.372 4.120 0.165 0.000 0.264 416 V C 1.848 177.968 176.094 0.045 0.000 1.135 416 V CA 2.328 64.442 62.300 -0.310 0.000 1.142 416 V CB -0.184 31.506 31.823 -0.222 0.000 0.754 416 V HN 1.080 nan 8.190 nan 0.000 0.484 417 G N -0.817 108.046 108.800 0.104 0.000 3.371 417 G HA2 0.041 4.100 3.960 0.165 0.000 0.248 417 G HA3 0.041 4.100 3.960 0.165 0.000 0.248 417 G C 1.248 176.201 174.900 0.089 0.000 1.161 417 G CA -0.340 44.836 45.100 0.127 0.000 0.796 417 G HN 0.436 nan 8.290 nan 0.000 0.539 418 R N -0.185 120.308 120.500 -0.012 0.000 2.339 418 R HA 0.175 4.614 4.340 0.165 0.000 0.199 418 R C 1.987 177.779 176.300 -0.847 0.000 1.018 418 R CA -0.016 55.797 56.100 -0.479 0.000 1.036 418 R CB -0.138 29.953 30.300 -0.348 0.000 0.899 418 R HN 0.440 nan 8.270 nan 0.000 0.473 419 I N 0.957 121.177 120.570 -0.583 0.000 2.530 419 I HA -0.270 3.999 4.170 0.165 0.000 0.257 419 I C 1.373 177.320 176.117 -0.283 0.000 1.179 419 I CA 1.338 62.425 61.300 -0.355 0.000 1.440 419 I CB 0.180 38.162 38.000 -0.030 0.000 1.087 419 I HN 0.196 nan 8.210 nan 0.000 0.440 420 Q N 0.445 120.035 119.800 -0.350 0.000 2.403 420 Q HA -0.101 4.338 4.340 0.165 0.000 0.203 420 Q C 1.636 177.170 176.000 -0.776 0.000 0.932 420 Q CA 0.493 56.094 55.803 -0.337 0.000 0.945 420 Q CB -0.181 28.540 28.738 -0.029 0.000 1.045 420 Q HN 0.800 nan 8.270 nan 0.000 0.511 421 W N 0.983 121.589 121.300 -1.156 0.000 2.350 421 W HA -0.162 4.596 4.660 0.164 0.000 0.289 421 W C 1.298 177.435 176.519 -0.637 0.000 1.215 421 W CA 1.428 57.836 57.345 -1.561 0.000 1.236 421 W CB -1.141 27.596 29.460 -1.204 0.000 1.130 421 W HN 0.144 nan 8.180 nan 0.000 0.541 422 S N 0.643 115.460 115.700 -1.471 0.000 2.561 422 S HA 0.043 4.612 4.470 0.165 0.000 0.225 422 S C 0.634 174.945 174.600 -0.480 0.000 0.977 422 S CA 0.209 57.678 58.200 -1.219 0.000 0.926 422 S CB -0.416 61.898 63.200 -1.476 0.000 0.769 422 S HN 0.233 nan 8.310 nan 0.000 0.533 423 K N 1.329 121.549 120.400 -0.299 0.000 2.356 423 K HA 0.510 4.929 4.320 0.165 0.000 0.243 423 K C -1.458 175.222 176.600 0.133 0.000 1.072 423 K CA -0.388 55.861 56.287 -0.063 0.000 1.014 423 K CB 1.019 33.509 32.500 -0.018 0.000 1.523 423 K HN 0.205 nan 8.250 nan 0.000 0.455 424 L N 1.973 123.263 121.223 0.111 0.000 2.438 424 L HA 0.311 4.749 4.340 0.165 0.000 0.270 424 L C -1.344 175.516 176.870 -0.017 0.000 0.972 424 L CA -0.547 54.387 54.840 0.157 0.000 0.831 424 L CB 1.971 44.201 42.059 0.285 0.000 1.273 424 L HN 0.327 nan 8.230 nan 0.000 0.405 425 Q N 3.321 123.052 119.800 -0.115 0.000 2.296 425 Q HA 0.568 5.007 4.340 0.165 0.000 0.257 425 Q C -1.637 174.020 176.000 -0.571 0.000 0.942 425 Q CA -0.176 55.397 55.803 -0.385 0.000 0.939 425 Q CB 1.346 29.774 28.738 -0.517 0.000 1.198 425 Q HN 0.536 nan 8.270 nan 0.000 0.429 426 V N 6.064 125.664 119.914 -0.523 0.000 2.370 426 V HA 0.414 4.633 4.120 0.165 0.000 0.283 426 V C -0.769 175.016 176.094 -0.514 0.000 1.023 426 V CA -0.541 61.515 62.300 -0.406 0.000 0.857 426 V CB 0.508 32.206 31.823 -0.208 0.000 0.985 426 V HN 0.652 nan 8.190 nan 0.000 0.443 427 F N 2.770 122.599 119.950 -0.200 0.000 2.361 427 F HA 0.356 4.987 4.527 0.172 0.000 0.364 427 F C 0.496 176.133 175.800 -0.270 0.000 1.120 427 F CA -1.202 56.675 58.000 -0.204 0.000 1.102 427 F CB 0.985 39.879 39.000 -0.176 0.000 1.183 427 F HN 0.441 nan 8.300 nan 0.000 0.476 428 D N 3.349 123.719 120.400 -0.050 0.000 2.374 428 D HA 0.311 5.049 4.640 0.165 0.000 0.240 428 D C 0.255 176.384 176.300 -0.284 0.000 1.229 428 D CA 0.119 54.014 54.000 -0.175 0.000 0.895 428 D CB 0.965 41.702 40.800 -0.105 0.000 1.046 428 D HN 0.591 nan 8.370 nan 0.000 0.498 429 A N 4.620 127.087 122.820 -0.589 0.000 2.708 429 A HA 0.164 4.583 4.320 0.165 0.000 0.293 429 A C 1.630 178.912 177.584 -0.504 0.000 1.303 429 A CA -0.407 51.038 52.037 -0.988 0.000 0.949 429 A CB -0.038 17.835 19.000 -1.878 0.000 1.121 429 A HN 0.549 nan 8.150 nan 0.000 0.542 430 R N 0.440 120.773 120.500 -0.279 0.000 2.280 430 R HA -0.080 4.359 4.340 0.165 0.000 0.207 430 R C 0.850 177.098 176.300 -0.087 0.000 1.043 430 R CA 1.192 57.197 56.100 -0.158 0.000 1.006 430 R CB 0.033 30.288 30.300 -0.075 0.000 0.885 430 R HN 0.671 nan 8.270 nan 0.000 0.467 431 D N -0.455 119.925 120.400 -0.034 0.000 2.349 431 D HA -0.073 4.665 4.640 0.165 0.000 0.224 431 D C 0.358 176.732 176.300 0.123 0.000 1.029 431 D CA -0.167 53.866 54.000 0.055 0.000 0.879 431 D CB -0.488 40.367 40.800 0.093 0.000 0.906 431 D HN -0.001 nan 8.370 nan 0.000 0.528 432 C N 1.439 120.808 119.300 0.116 0.000 2.653 432 C HA 0.408 4.967 4.460 0.165 0.000 0.421 432 C C 1.840 176.998 174.990 0.281 0.000 1.334 432 C CA 0.821 59.999 59.018 0.267 0.000 1.885 432 C CB -0.194 27.753 27.740 0.345 0.000 2.645 432 C HN 0.568 nan 8.230 nan 0.000 0.601 433 T N 0.480 115.241 114.554 0.345 0.000 2.969 433 T HA 0.249 4.698 4.350 0.165 0.000 0.258 433 T C 0.354 175.243 174.700 0.316 0.000 0.962 433 T CA 0.584 62.910 62.100 0.376 0.000 0.903 433 T CB -0.128 68.879 68.868 0.232 0.000 1.177 433 T HN 0.859 nan 8.240 nan 0.000 0.511 434 T N -1.529 113.190 114.554 0.276 0.000 2.916 434 T HA 0.819 5.268 4.350 0.165 0.000 0.292 434 T C 1.429 176.226 174.700 0.162 0.000 1.064 434 T CA -0.239 61.972 62.100 0.185 0.000 1.011 434 T CB 1.574 70.558 68.868 0.193 0.000 1.152 434 T HN 0.080 nan 8.240 nan 0.000 0.510 435 A N 0.040 122.927 122.820 0.112 0.000 1.930 435 A HA -0.021 4.398 4.320 0.165 0.000 0.217 435 A C 2.000 179.525 177.584 -0.099 0.000 1.175 435 A CA 1.721 53.787 52.037 0.048 0.000 0.627 435 A CB -1.454 17.643 19.000 0.162 0.000 0.815 435 A HN 1.017 nan 8.150 nan 0.000 0.443 436 H N -0.654 118.461 119.070 0.075 0.000 2.352 436 H HA -0.045 4.977 4.556 0.776 0.000 0.299 436 H C 2.394 177.710 175.328 -0.021 0.000 1.097 436 H CA 1.759 57.798 56.048 -0.016 0.000 1.311 436 H CB -0.312 29.548 29.762 0.164 0.000 1.377 436 H HN 0.484 nan 8.280 nan 0.000 0.504 437 G N 0.145 109.060 108.800 0.191 0.000 2.440 437 G HA2 -0.304 3.755 3.960 0.165 0.000 0.218 437 G HA3 -0.304 3.755 3.960 0.165 0.000 0.218 437 G C 1.631 176.696 174.900 0.276 0.000 1.154 437 G CA 1.200 46.425 45.100 0.210 0.000 0.767 437 G HN 0.294 nan 8.290 nan 0.000 0.552 438 M N -0.505 119.197 119.600 0.171 0.000 2.082 438 M HA -0.026 4.552 4.480 0.165 0.000 0.258 438 M C 2.350 178.693 176.300 0.072 0.000 1.069 438 M CA 1.585 56.915 55.300 0.051 0.000 1.102 438 M CB -0.518 31.881 32.600 -0.335 0.000 1.336 438 M HN 0.312 nan 8.290 nan 0.000 0.404 439 F N 1.258 120.990 119.950 -0.364 0.000 2.095 439 F HA -0.310 4.414 4.527 0.329 0.000 0.298 439 F C 2.151 177.854 175.800 -0.160 0.000 1.104 439 F CA 2.021 59.759 58.000 -0.435 0.000 1.232 439 F CB -0.265 38.091 39.000 -1.073 0.000 0.987 439 F HN 0.175 nan 8.300 nan 0.000 0.475 440 N N -0.342 118.181 118.700 -0.296 0.000 2.043 440 N HA -0.274 4.565 4.740 0.165 0.000 0.193 440 N C 1.814 177.169 175.510 -0.258 0.000 1.037 440 N CA 2.158 54.999 53.050 -0.348 0.000 0.851 440 N CB -0.817 37.538 38.487 -0.220 0.000 1.027 440 N HN 0.490 nan 8.380 nan 0.000 0.422 441 Y N 0.293 120.546 120.300 -0.079 0.000 2.151 441 Y HA -0.150 4.495 4.550 0.158 0.000 0.284 441 Y C 2.188 178.051 175.900 -0.061 0.000 1.166 441 Y CA 1.281 59.351 58.100 -0.050 0.000 1.163 441 Y CB -0.117 38.420 38.460 0.128 0.000 0.974 441 Y HN 0.149 nan 8.280 nan 0.000 0.511 442 I N -1.631 119.028 120.570 0.149 0.000 2.286 442 I HA -0.318 3.951 4.170 0.165 0.000 0.245 442 I C 2.271 178.357 176.117 -0.052 0.000 1.104 442 I CA 0.727 62.068 61.300 0.069 0.000 1.397 442 I CB -0.431 37.616 38.000 0.077 0.000 1.072 442 I HN 0.303 nan 8.210 nan 0.000 0.417 443 C N 0.858 120.016 119.300 -0.237 0.000 2.413 443 C HA -0.153 4.406 4.460 0.165 0.000 0.276 443 C C 2.584 177.495 174.990 -0.132 0.000 1.248 443 C CA 0.902 59.773 59.018 -0.245 0.000 1.742 443 C CB -1.455 26.015 27.740 -0.449 0.000 2.017 443 C HN 0.553 nan 8.230 nan 0.000 0.481 444 N N -0.206 118.396 118.700 -0.164 0.000 2.188 444 N HA -0.117 4.721 4.740 0.165 0.000 0.184 444 N C 1.429 176.862 175.510 -0.128 0.000 1.018 444 N CA 1.320 54.263 53.050 -0.178 0.000 0.858 444 N CB -0.774 37.530 38.487 -0.305 0.000 0.989 444 N HN 0.763 nan 8.380 nan 0.000 0.426 445 H N 0.341 119.294 119.070 -0.194 0.000 2.293 445 H HA -0.013 4.643 4.556 0.165 0.000 0.300 445 H C 1.857 177.243 175.328 0.096 0.000 1.082 445 H CA 1.698 57.726 56.048 -0.034 0.000 1.308 445 H CB 0.009 29.795 29.762 0.039 0.000 1.375 445 H HN -0.115 nan 8.280 nan 0.000 0.495 446 V N 1.023 121.106 119.914 0.282 0.000 2.282 446 V HA -0.309 3.910 4.120 0.165 0.000 0.249 446 V C 2.499 178.683 176.094 0.151 0.000 1.057 446 V CA 2.390 64.805 62.300 0.192 0.000 1.032 446 V CB -0.567 31.294 31.823 0.064 0.000 0.645 446 V HN 0.436 nan 8.190 nan 0.000 0.447 447 K N -1.191 119.266 120.400 0.096 0.000 2.057 447 K HA -0.221 4.198 4.320 0.165 0.000 0.206 447 K C 2.255 178.918 176.600 0.105 0.000 1.050 447 K CA 1.833 58.163 56.287 0.070 0.000 0.935 447 K CB -0.326 32.191 32.500 0.027 0.000 0.715 447 K HN 0.550 nan 8.250 nan 0.000 0.439 448 Y N 0.657 120.977 120.300 0.034 0.000 2.145 448 Y HA -0.203 4.444 4.550 0.163 0.000 0.286 448 Y C 1.958 177.919 175.900 0.103 0.000 1.145 448 Y CA 1.797 59.946 58.100 0.080 0.000 1.148 448 Y CB -0.344 38.211 38.460 0.159 0.000 0.981 448 Y HN 0.139 nan 8.280 nan 0.000 0.507 449 A N -0.765 122.208 122.820 0.256 0.000 1.930 449 A HA -0.136 4.282 4.320 0.165 0.000 0.217 449 A C 2.188 179.825 177.584 0.088 0.000 1.175 449 A CA 2.104 54.251 52.037 0.183 0.000 0.627 449 A CB -1.250 17.923 19.000 0.289 0.000 0.815 449 A HN 0.515 nan 8.150 nan 0.000 0.443 450 T N -0.191 114.419 114.554 0.092 0.000 2.737 450 T HA -0.110 4.339 4.350 0.165 0.000 0.265 450 T C 1.101 175.807 174.700 0.010 0.000 1.038 450 T CA 1.320 63.463 62.100 0.072 0.000 1.144 450 T CB -0.409 68.504 68.868 0.074 0.000 0.866 450 T HN 0.648 nan 8.240 nan 0.000 0.434 451 N N 1.255 119.932 118.700 -0.039 0.000 2.714 451 N HA -0.233 4.606 4.740 0.165 0.000 0.252 451 N C -0.376 175.106 175.510 -0.048 0.000 1.014 451 N CA 0.794 53.794 53.050 -0.084 0.000 0.735 451 N CB -1.571 36.818 38.487 -0.164 0.000 0.924 451 N HN 0.616 nan 8.380 nan 0.000 0.540 452 K N -2.680 117.706 120.400 -0.024 0.000 3.088 452 K HA -0.221 4.198 4.320 0.165 0.000 0.273 452 K C 1.033 177.619 176.600 -0.023 0.000 1.111 452 K CA 0.987 57.262 56.287 -0.020 0.000 0.803 452 K CB -1.881 30.603 32.500 -0.026 0.000 1.226 452 K HN 1.005 nan 8.250 nan 0.000 0.485 453 G N 0.713 109.507 108.800 -0.011 0.000 2.232 453 G HA2 -0.328 3.730 3.960 0.165 0.000 0.226 453 G HA3 -0.328 3.730 3.960 0.165 0.000 0.226 453 G C -0.112 174.777 174.900 -0.019 0.000 0.996 453 G CA 0.164 45.260 45.100 -0.008 0.000 0.626 453 G HN 0.493 nan 8.290 nan 0.000 0.509 454 N N 1.441 120.116 118.700 -0.043 0.000 3.188 454 N HA 0.416 5.255 4.740 0.165 0.000 0.279 454 N C 0.688 176.162 175.510 -0.061 0.000 1.213 454 N CA -0.476 52.529 53.050 -0.075 0.000 1.138 454 N CB -0.199 38.239 38.487 -0.081 0.000 1.417 454 N HN 0.365 nan 8.380 nan 0.000 0.526 455 L N 1.927 123.141 121.223 -0.015 0.000 2.514 455 L HA 0.130 4.569 4.340 0.165 0.000 0.280 455 L C 0.657 177.630 176.870 0.173 0.000 1.223 455 L CA 0.399 55.306 54.840 0.111 0.000 0.864 455 L CB 0.294 42.519 42.059 0.276 0.000 1.118 455 L HN 0.343 nan 8.230 nan 0.000 0.494 456 R N 1.188 121.794 120.500 0.177 0.000 2.561 456 R HA 0.303 4.742 4.340 0.165 0.000 0.297 456 R C -0.489 175.973 176.300 0.270 0.000 0.969 456 R CA -0.595 55.631 56.100 0.211 0.000 0.879 456 R CB 2.165 32.448 30.300 -0.027 0.000 1.178 456 R HN 0.773 nan 8.270 nan 0.000 0.445 457 S N 1.417 117.282 115.700 0.274 0.000 2.562 457 S HA 0.615 5.184 4.470 0.165 0.000 0.281 457 S C -0.066 174.583 174.600 0.083 0.000 1.333 457 S CA -0.502 57.759 58.200 0.102 0.000 1.052 457 S CB 1.463 64.668 63.200 0.009 0.000 0.884 457 S HN 0.714 nan 8.310 nan 0.000 0.506 458 A N 2.602 125.424 122.820 0.004 0.000 2.612 458 A HA 0.797 5.216 4.320 0.165 0.000 0.293 458 A C -1.143 176.449 177.584 0.015 0.000 1.075 458 A CA -0.852 51.113 52.037 -0.121 0.000 0.680 458 A CB 1.224 20.058 19.000 -0.278 0.000 1.279 458 A HN 1.176 nan 8.150 nan 0.000 0.411 459 I N 0.328 120.901 120.570 0.006 0.000 2.769 459 I HA 0.705 4.973 4.170 0.165 0.000 0.298 459 I C -1.056 175.174 176.117 0.188 0.000 1.128 459 I CA -0.173 61.264 61.300 0.228 0.000 1.031 459 I CB 2.479 40.561 38.000 0.137 0.000 1.235 459 I HN 0.609 nan 8.210 nan 0.000 0.423 460 T N 7.550 122.246 114.554 0.237 0.000 2.812 460 T HA 0.576 5.024 4.350 0.165 0.000 0.282 460 T C -0.500 174.008 174.700 -0.320 0.000 0.990 460 T CA -0.244 61.846 62.100 -0.018 0.000 0.960 460 T CB 1.054 69.926 68.868 0.007 0.000 0.948 460 T HN 0.297 nan 8.240 nan 0.000 0.438 461 I N 4.011 124.291 120.570 -0.483 0.000 2.382 461 I HA 0.409 4.678 4.170 0.165 0.000 0.285 461 I C -0.517 175.247 176.117 -0.589 0.000 1.007 461 I CA -0.675 60.356 61.300 -0.448 0.000 1.142 461 I CB 0.756 38.467 38.000 -0.481 0.000 1.289 461 I HN 0.469 nan 8.210 nan 0.000 0.453 462 F N 6.735 126.589 119.950 -0.160 0.000 2.368 462 F HA 0.428 5.059 4.527 0.174 0.000 0.308 462 F C -1.855 173.798 175.800 -0.245 0.000 1.198 462 F CA -2.217 55.608 58.000 -0.292 0.000 1.130 462 F CB -0.223 38.631 39.000 -0.242 0.000 1.300 462 F HN 0.216 nan 8.300 nan 0.000 0.537 463 P HA 0.017 nan 4.420 nan 0.000 0.267 463 P C -1.024 176.239 177.300 -0.062 0.000 1.200 463 P CA -0.281 62.664 63.100 -0.257 0.000 0.772 463 P CB 0.258 31.652 31.700 -0.510 0.000 0.855 464 Q N 2.777 122.512 119.800 -0.107 0.000 2.454 464 Q HA 0.130 4.569 4.340 0.165 0.000 0.247 464 Q C 0.128 176.022 176.000 -0.177 0.000 1.028 464 Q CA -0.518 55.031 55.803 -0.424 0.000 0.910 464 Q CB 0.715 28.942 28.738 -0.852 0.000 1.276 464 Q HN 0.323 nan 8.270 nan 0.000 0.489 465 R N 0.587 120.978 120.500 -0.181 0.000 2.640 465 R HA -0.008 4.430 4.340 0.165 0.000 0.270 465 R C 0.165 176.426 176.300 -0.065 0.000 1.024 465 R CA 1.125 57.190 56.100 -0.058 0.000 1.085 465 R CB 0.496 30.754 30.300 -0.069 0.000 0.963 465 R HN 0.974 nan 8.270 nan 0.000 0.426 466 T N -0.571 113.986 114.554 0.005 0.000 3.166 466 T HA 0.014 4.463 4.350 0.165 0.000 0.182 466 T C 0.897 175.606 174.700 0.015 0.000 0.810 466 T CA 0.191 62.288 62.100 -0.006 0.000 1.441 466 T CB -0.374 68.488 68.868 -0.011 0.000 2.201 466 T HN 0.704 nan 8.240 nan 0.000 0.414 467 D N 0.950 121.383 120.400 0.056 0.000 2.340 467 D HA 0.271 5.010 4.640 0.165 0.000 0.220 467 D C 1.621 177.965 176.300 0.072 0.000 1.039 467 D CA 0.726 54.766 54.000 0.067 0.000 0.866 467 D CB -0.538 40.316 40.800 0.090 0.000 0.913 467 D HN 1.008 nan 8.370 nan 0.000 0.523 468 G N 0.710 109.558 108.800 0.080 0.000 2.179 468 G HA2 -0.346 3.713 3.960 0.165 0.000 0.260 468 G HA3 -0.346 3.713 3.960 0.165 0.000 0.260 468 G C 0.982 175.909 174.900 0.045 0.000 0.977 468 G CA 0.394 45.525 45.100 0.051 0.000 0.641 468 G HN 0.450 nan 8.290 nan 0.000 0.533 469 K N -0.432 120.017 120.400 0.080 0.000 2.358 469 K HA 0.227 4.646 4.320 0.165 0.000 0.197 469 K C 0.455 176.906 176.600 -0.249 0.000 1.025 469 K CA 0.201 56.452 56.287 -0.060 0.000 1.104 469 K CB 0.299 32.752 32.500 -0.079 0.000 0.855 469 K HN 0.550 nan 8.250 nan 0.000 0.531 470 H N 0.004 119.080 119.070 0.009 0.000 2.651 470 H HA 0.170 4.823 4.556 0.163 0.000 0.241 470 H C -1.151 174.190 175.328 0.021 0.000 1.225 470 H CA -0.766 55.281 56.048 -0.001 0.000 0.942 470 H CB 0.258 30.037 29.762 0.028 0.000 1.996 470 H HN -0.032 nan 8.280 nan 0.000 0.600 471 D N 0.557 121.011 120.400 0.090 0.000 2.424 471 D HA 0.012 4.751 4.640 0.165 0.000 0.244 471 D C -0.037 176.307 176.300 0.074 0.000 1.134 471 D CA 0.331 54.406 54.000 0.125 0.000 0.881 471 D CB 0.448 41.294 40.800 0.077 0.000 1.191 471 D HN 0.131 nan 8.370 nan 0.000 0.445 472 F N 2.660 122.641 119.950 0.052 0.000 2.410 472 F HA 0.349 4.972 4.527 0.159 0.000 0.348 472 F C 1.071 176.890 175.800 0.032 0.000 1.106 472 F CA -0.078 57.935 58.000 0.022 0.000 1.163 472 F CB 0.673 39.689 39.000 0.027 0.000 1.129 472 F HN -0.129 nan 8.300 nan 0.000 0.516 473 R N 1.805 122.400 120.500 0.157 0.000 2.651 473 R HA 0.494 4.933 4.340 0.165 0.000 0.278 473 R C -1.668 174.744 176.300 0.187 0.000 1.010 473 R CA -0.974 55.224 56.100 0.165 0.000 0.896 473 R CB 2.040 32.441 30.300 0.169 0.000 1.211 473 R HN 0.349 nan 8.270 nan 0.000 0.456 474 V N 3.253 123.257 119.914 0.151 0.000 2.385 474 V HA 0.135 4.354 4.120 0.165 0.000 0.269 474 V C 0.590 176.844 176.094 0.266 0.000 1.043 474 V CA -0.431 61.966 62.300 0.162 0.000 0.906 474 V CB 1.110 32.972 31.823 0.065 0.000 0.995 474 V HN 0.727 nan 8.190 nan 0.000 0.467 475 W N 2.359 123.692 121.300 0.055 0.000 2.388 475 W HA -0.027 4.747 4.660 0.191 0.000 0.294 475 W C 1.143 177.689 176.519 0.046 0.000 1.212 475 W CA -0.079 57.379 57.345 0.188 0.000 1.271 475 W CB -0.723 28.990 29.460 0.421 0.000 1.126 475 W HN 0.549 nan 8.180 nan 0.000 0.535 476 N N 0.255 118.975 118.700 0.035 0.000 2.353 476 N HA -0.035 4.804 4.740 0.165 0.000 0.248 476 N C 1.323 176.650 175.510 -0.305 0.000 1.240 476 N CA 1.024 53.776 53.050 -0.498 0.000 0.862 476 N CB 0.523 38.833 38.487 -0.296 0.000 1.086 476 N HN -0.060 nan 8.380 nan 0.000 0.453 477 S N 0.901 116.397 115.700 -0.340 0.000 2.414 477 S HA -0.051 4.518 4.470 0.165 0.000 0.227 477 S C 0.310 174.801 174.600 -0.183 0.000 1.022 477 S CA 0.649 58.737 58.200 -0.187 0.000 0.958 477 S CB 0.050 63.196 63.200 -0.090 0.000 0.797 477 S HN 0.661 nan 8.310 nan 0.000 0.493 478 Q N -0.636 119.039 119.800 -0.208 0.000 2.423 478 Q HA 0.536 4.974 4.340 0.165 0.000 0.278 478 Q C 0.266 176.119 176.000 -0.245 0.000 1.097 478 Q CA -0.556 55.116 55.803 -0.219 0.000 0.809 478 Q CB 1.998 30.640 28.738 -0.160 0.000 1.391 478 Q HN 0.099 nan 8.270 nan 0.000 0.428 479 L N 0.525 121.601 121.223 -0.246 0.000 2.083 479 L HA -0.003 4.436 4.340 0.165 0.000 0.209 479 L C 0.521 177.235 176.870 -0.260 0.000 1.083 479 L CA 1.296 56.010 54.840 -0.210 0.000 0.752 479 L CB -0.024 41.915 42.059 -0.200 0.000 0.899 479 L HN 0.483 nan 8.230 nan 0.000 0.433 480 I N -0.089 120.237 120.570 -0.406 0.000 2.389 480 I HA 0.369 4.638 4.170 0.165 0.000 0.288 480 I C -0.328 175.181 176.117 -1.014 0.000 0.999 480 I CA -0.354 60.543 61.300 -0.671 0.000 1.129 480 I CB 1.460 38.999 38.000 -0.770 0.000 1.288 480 I HN 0.085 nan 8.210 nan 0.000 0.444 481 R N 4.300 124.338 120.500 -0.770 0.000 2.716 481 R HA 0.480 4.919 4.340 0.165 0.000 0.271 481 R C -1.716 174.344 176.300 -0.400 0.000 1.028 481 R CA -1.041 54.708 56.100 -0.584 0.000 0.883 481 R CB 2.450 32.625 30.300 -0.208 0.000 1.250 481 R HN 0.393 nan 8.270 nan 0.000 0.465 482 Y N 0.267 120.601 120.300 0.056 0.000 2.352 482 Y HA 0.474 5.123 4.550 0.165 0.000 0.326 482 Y C 0.845 176.815 175.900 0.118 0.000 1.166 482 Y CA -0.790 57.399 58.100 0.148 0.000 1.182 482 Y CB 1.558 40.197 38.460 0.299 0.000 1.216 482 Y HN 0.637 nan 8.280 nan 0.000 0.474 483 A N 1.690 124.676 122.820 0.276 0.000 2.425 483 A HA 0.544 4.963 4.320 0.165 0.000 0.242 483 A C 0.439 177.948 177.584 -0.125 0.000 1.077 483 A CA 0.346 52.394 52.037 0.018 0.000 0.781 483 A CB -0.228 18.797 19.000 0.042 0.000 1.020 483 A HN 0.885 nan 8.150 nan 0.000 0.494 484 G N -0.370 108.229 108.800 -0.334 0.000 2.566 484 G HA2 0.599 4.657 3.960 0.165 0.000 0.311 484 G HA3 0.599 4.657 3.960 0.165 0.000 0.311 484 G C -1.440 173.175 174.900 -0.475 0.000 1.322 484 G CA -0.336 44.590 45.100 -0.290 0.000 0.969 484 G HN 0.557 nan 8.290 nan 0.000 0.490 485 Y N 0.682 121.001 120.300 0.033 0.000 2.406 485 Y HA 0.423 5.070 4.550 0.162 0.000 0.340 485 Y C 0.480 176.381 175.900 0.001 0.000 0.975 485 Y CA -1.062 57.053 58.100 0.024 0.000 1.056 485 Y CB 2.306 40.779 38.460 0.022 0.000 1.210 485 Y HN 0.239 nan 8.280 nan 0.000 0.448 486 K N 3.596 124.080 120.400 0.139 0.000 2.339 486 K HA 0.188 4.606 4.320 0.165 0.000 0.286 486 K C -0.404 176.240 176.600 0.073 0.000 1.050 486 K CA -0.379 55.955 56.287 0.078 0.000 0.956 486 K CB 0.668 33.197 32.500 0.048 0.000 0.990 486 K HN 0.640 nan 8.250 nan 0.000 0.475 487 Q N 2.820 122.648 119.800 0.047 0.000 2.230 487 Q HA 0.148 4.587 4.340 0.165 0.000 0.253 487 Q C -1.772 174.234 176.000 0.010 0.000 0.919 487 Q CA -1.898 53.919 55.803 0.024 0.000 0.908 487 Q CB 1.164 29.911 28.738 0.015 0.000 1.245 487 Q HN 0.320 nan 8.270 nan 0.000 0.437 488 P HA -0.199 nan 4.420 nan 0.000 0.223 488 P C -0.033 177.265 177.300 -0.004 0.000 1.140 488 P CA 1.520 64.618 63.100 -0.005 0.000 0.783 488 P CB 0.121 31.814 31.700 -0.013 0.000 0.759 489 D N -4.060 116.338 120.400 -0.003 0.000 2.501 489 D HA 0.320 5.059 4.640 0.165 0.000 0.226 489 D C 1.245 177.545 176.300 0.001 0.000 1.198 489 D CA 0.020 54.018 54.000 -0.003 0.000 0.830 489 D CB -0.297 40.500 40.800 -0.006 0.000 1.014 489 D HN 0.069 nan 8.370 nan 0.000 0.496 490 G N 0.263 109.066 108.800 0.004 0.000 2.225 490 G HA2 -0.336 3.723 3.960 0.165 0.000 0.254 490 G HA3 -0.336 3.723 3.960 0.165 0.000 0.254 490 G C 0.637 175.542 174.900 0.008 0.000 0.988 490 G CA 0.366 45.471 45.100 0.007 0.000 0.625 490 G HN 0.816 nan 8.290 nan 0.000 0.527 491 S N -0.516 115.188 115.700 0.007 0.000 2.661 491 S HA 0.734 5.303 4.470 0.165 0.000 0.265 491 S C -0.011 174.595 174.600 0.010 0.000 1.225 491 S CA 0.578 58.781 58.200 0.005 0.000 0.986 491 S CB 1.848 65.049 63.200 0.002 0.000 1.008 491 S HN 0.670 nan 8.310 nan 0.000 0.565 492 T N 1.461 116.016 114.554 0.002 0.000 2.812 492 T HA 0.526 4.975 4.350 0.165 0.000 0.282 492 T C -0.922 173.775 174.700 -0.006 0.000 0.990 492 T CA -0.499 61.603 62.100 0.004 0.000 0.960 492 T CB 1.086 69.942 68.868 -0.020 0.000 0.948 492 T HN 0.606 nan 8.240 nan 0.000 0.438 493 L N 3.541 124.791 121.223 0.046 0.000 2.295 493 L HA 0.784 5.223 4.340 0.165 0.000 0.285 493 L C 0.621 177.533 176.870 0.071 0.000 1.035 493 L CA 1.082 55.955 54.840 0.056 0.000 0.806 493 L CB 0.164 42.282 42.059 0.097 0.000 1.214 493 L HN 0.974 nan 8.230 nan 0.000 0.426 494 G N 3.746 112.512 108.800 -0.057 0.000 2.527 494 G HA2 -0.215 3.844 3.960 0.165 0.000 0.227 494 G HA3 -0.215 3.844 3.960 0.165 0.000 0.227 494 G C -0.871 173.756 174.900 -0.455 0.000 1.291 494 G CA -0.033 45.001 45.100 -0.109 0.000 0.904 494 G HN 0.871 nan 8.290 nan 0.000 0.577 495 D N 1.442 121.701 120.400 -0.234 0.000 2.347 495 D HA 0.528 5.267 4.640 0.165 0.000 0.235 495 D C -0.961 175.264 176.300 -0.125 0.000 1.149 495 D CA -1.909 51.934 54.000 -0.262 0.000 0.850 495 D CB 1.402 42.366 40.800 0.274 0.000 1.061 495 D HN -0.008 nan 8.370 nan 0.000 0.487 496 P HA -0.067 nan 4.420 nan 0.000 0.222 496 P C 0.889 178.198 177.300 0.015 0.000 1.147 496 P CA 0.805 63.872 63.100 -0.055 0.000 0.790 496 P CB 0.237 31.906 31.700 -0.051 0.000 0.780 497 A N -0.427 122.427 122.820 0.057 0.000 2.125 497 A HA -0.134 4.285 4.320 0.165 0.000 0.219 497 A C 1.665 179.316 177.584 0.111 0.000 1.156 497 A CA 1.404 53.502 52.037 0.102 0.000 0.671 497 A CB -0.846 18.241 19.000 0.145 0.000 0.794 497 A HN 0.157 nan 8.150 nan 0.000 0.459 498 N N -0.674 118.080 118.700 0.090 0.000 2.204 498 N HA 0.136 4.975 4.740 0.165 0.000 0.219 498 N C 1.115 176.650 175.510 0.043 0.000 1.151 498 N CA 0.203 53.314 53.050 0.101 0.000 0.867 498 N CB 0.662 39.219 38.487 0.116 0.000 1.043 498 N HN 0.189 nan 8.380 nan 0.000 0.516 499 V N 1.109 121.030 119.914 0.012 0.000 2.287 499 V HA -0.270 3.949 4.120 0.165 0.000 0.248 499 V C 2.595 178.669 176.094 -0.033 0.000 1.053 499 V CA 1.856 64.139 62.300 -0.029 0.000 1.027 499 V CB -0.357 31.462 31.823 -0.007 0.000 0.646 499 V HN 0.365 nan 8.190 nan 0.000 0.447 500 Q N -1.028 118.770 119.800 -0.004 0.000 2.050 500 Q HA -0.237 4.202 4.340 0.165 0.000 0.202 500 Q C 2.166 178.040 176.000 -0.210 0.000 0.980 500 Q CA 2.170 57.929 55.803 -0.073 0.000 0.840 500 Q CB -0.214 28.527 28.738 0.004 0.000 0.898 500 Q HN 0.613 nan 8.270 nan 0.000 0.424 501 F N 0.812 120.575 119.950 -0.312 0.000 2.134 501 F HA -0.167 4.455 4.527 0.158 0.000 0.299 501 F C 2.117 177.768 175.800 -0.249 0.000 1.097 501 F CA 1.871 59.636 58.000 -0.391 0.000 1.264 501 F CB -0.489 38.382 39.000 -0.215 0.000 1.001 501 F HN 0.026 nan 8.300 nan 0.000 0.479 502 T N -0.080 114.366 114.554 -0.181 0.000 2.720 502 T HA -0.230 4.219 4.350 0.165 0.000 0.268 502 T C 1.759 176.365 174.700 -0.157 0.000 1.037 502 T CA 1.849 63.826 62.100 -0.205 0.000 1.144 502 T CB -0.379 68.376 68.868 -0.189 0.000 0.864 502 T HN 0.371 nan 8.240 nan 0.000 0.444 503 E N 0.331 120.443 120.200 -0.147 0.000 2.110 503 E HA -0.069 4.380 4.350 0.165 0.000 0.193 503 E C 2.120 178.615 176.600 -0.175 0.000 0.988 503 E CA 0.859 57.192 56.400 -0.111 0.000 0.804 503 E CB -0.241 29.402 29.700 -0.095 0.000 0.745 503 E HN 0.504 nan 8.360 nan 0.000 0.458 504 I N 0.321 120.707 120.570 -0.308 0.000 2.252 504 I HA -0.295 3.974 4.170 0.165 0.000 0.245 504 I C 2.372 178.305 176.117 -0.307 0.000 1.102 504 I CA 0.469 61.581 61.300 -0.314 0.000 1.385 504 I CB -0.253 37.506 38.000 -0.401 0.000 1.064 504 I HN 0.267 nan 8.210 nan 0.000 0.414 505 C N 1.060 120.091 119.300 -0.449 0.000 2.413 505 C HA -0.179 4.380 4.460 0.165 0.000 0.277 505 C C 2.736 177.708 174.990 -0.029 0.000 1.228 505 C CA 0.759 59.578 59.018 -0.331 0.000 1.731 505 C CB -0.887 26.548 27.740 -0.509 0.000 2.042 505 C HN 0.425 nan 8.230 nan 0.000 0.468 506 I N 1.339 121.951 120.570 0.070 0.000 2.163 506 I HA -0.299 3.970 4.170 0.165 0.000 0.243 506 I C 2.870 178.984 176.117 -0.005 0.000 1.085 506 I CA 2.120 63.482 61.300 0.102 0.000 1.347 506 I CB -0.787 37.271 38.000 0.096 0.000 1.044 506 I HN 0.555 nan 8.210 nan 0.000 0.408 507 Q N 0.531 120.292 119.800 -0.065 0.000 2.369 507 Q HA -0.194 4.244 4.340 0.165 0.000 0.206 507 Q C 1.664 177.589 176.000 -0.125 0.000 0.963 507 Q CA 0.962 56.703 55.803 -0.103 0.000 0.894 507 Q CB -0.091 28.568 28.738 -0.133 0.000 0.965 507 Q HN 0.497 nan 8.270 nan 0.000 0.475 508 Q N -0.361 119.369 119.800 -0.117 0.000 2.403 508 Q HA 0.133 4.572 4.340 0.165 0.000 0.203 508 Q C 0.974 176.929 176.000 -0.076 0.000 0.932 508 Q CA 1.033 56.770 55.803 -0.110 0.000 0.945 508 Q CB 1.243 29.911 28.738 -0.117 0.000 1.045 508 Q HN 0.676 nan 8.270 nan 0.000 0.511 509 G N -0.644 108.134 108.800 -0.036 0.000 2.480 509 G HA2 -0.194 3.865 3.960 0.165 0.000 0.193 509 G HA3 -0.194 3.865 3.960 0.165 0.000 0.193 509 G C -0.450 174.479 174.900 0.049 0.000 1.004 509 G CA -0.401 44.689 45.100 -0.017 0.000 0.696 509 G HN 0.245 nan 8.290 nan 0.000 0.478 510 W N 3.927 125.155 121.300 -0.121 0.000 2.343 510 W HA 0.501 5.254 4.660 0.154 0.000 0.337 510 W C 0.445 176.931 176.519 -0.055 0.000 1.320 510 W CA 0.095 57.384 57.345 -0.093 0.000 1.290 510 W CB 0.461 29.862 29.460 -0.098 0.000 1.206 510 W HN 0.049 nan 8.180 nan 0.000 0.565 511 K N 6.222 126.341 120.400 -0.468 0.000 2.250 511 K HA 0.454 4.873 4.320 0.165 0.000 0.280 511 K C 0.083 176.044 176.600 -1.065 0.000 1.098 511 K CA -0.420 55.540 56.287 -0.545 0.000 0.916 511 K CB 0.304 32.610 32.500 -0.324 0.000 1.209 511 K HN 0.471 nan 8.250 nan 0.000 0.461 512 A N 4.315 126.548 122.820 -0.979 0.000 2.409 512 A HA 0.231 4.650 4.320 0.165 0.000 0.262 512 A C -1.581 175.646 177.584 -0.595 0.000 1.113 512 A CA -1.138 50.213 52.037 -1.142 0.000 0.790 512 A CB 0.156 18.931 19.000 -0.375 0.000 1.046 512 A HN 0.493 nan 8.150 nan 0.000 0.496 513 P HA -0.002 nan 4.420 nan 0.000 0.229 513 P C 0.049 177.211 177.300 -0.229 0.000 1.160 513 P CA 0.177 63.148 63.100 -0.215 0.000 0.777 513 P CB 0.089 31.760 31.700 -0.049 0.000 0.814 514 R N -1.296 118.983 120.500 -0.369 0.000 3.332 514 R HA -0.099 4.340 4.340 0.165 0.000 0.263 514 R C 0.575 176.676 176.300 -0.333 0.000 1.053 514 R CA 0.339 56.006 56.100 -0.722 0.000 0.705 514 R CB -2.227 27.684 30.300 -0.647 0.000 1.166 514 R HN 0.363 nan 8.270 nan 0.000 0.427 515 G N -0.864 107.905 108.800 -0.052 0.000 2.932 515 G HA2 0.433 4.492 3.960 0.165 0.000 0.283 515 G HA3 0.433 4.492 3.960 0.165 0.000 0.283 515 G C 0.147 175.138 174.900 0.153 0.000 1.336 515 G CA -0.567 44.568 45.100 0.059 0.000 1.056 515 G HN 0.188 nan 8.290 nan 0.000 0.522 516 R N -1.518 119.017 120.500 0.058 0.000 2.246 516 R HA 0.234 4.673 4.340 0.165 0.000 0.199 516 R C -0.165 175.866 176.300 -0.449 0.000 0.984 516 R CA 0.521 56.528 56.100 -0.154 0.000 1.015 516 R CB -0.015 30.141 30.300 -0.240 0.000 0.930 516 R HN 0.362 nan 8.270 nan 0.000 0.475 517 F N 1.023 120.999 119.950 0.044 0.000 2.541 517 F HA 0.269 4.893 4.527 0.162 0.000 0.368 517 F C -1.130 174.715 175.800 0.074 0.000 1.530 517 F CA -1.108 56.702 58.000 -0.317 0.000 1.102 517 F CB 0.937 39.588 39.000 -0.582 0.000 1.382 517 F HN -0.204 nan 8.300 nan 0.000 0.541 518 D N 1.771 122.438 120.400 0.446 0.000 2.316 518 D HA 0.185 4.924 4.640 0.165 0.000 0.245 518 D C 0.239 176.887 176.300 0.580 0.000 1.171 518 D CA 0.045 54.358 54.000 0.521 0.000 0.856 518 D CB 2.202 43.359 40.800 0.595 0.000 1.090 518 D HN -0.058 nan 8.370 nan 0.000 0.476 519 V N 3.685 123.885 119.914 0.476 0.000 2.493 519 V HA -0.052 4.167 4.120 0.165 0.000 0.292 519 V C 1.025 177.185 176.094 0.110 0.000 1.016 519 V CA -0.168 62.264 62.300 0.220 0.000 1.097 519 V CB 0.024 31.923 31.823 0.127 0.000 0.947 519 V HN 0.356 nan 8.190 nan 0.000 0.479 520 L N 8.777 129.959 121.223 -0.069 0.000 2.461 520 L HA 0.263 4.701 4.340 0.165 0.000 0.272 520 L C -1.623 175.057 176.870 -0.316 0.000 1.197 520 L CA -1.198 53.450 54.840 -0.320 0.000 0.836 520 L CB 0.489 42.459 42.059 -0.148 0.000 1.105 520 L HN 0.487 nan 8.230 nan 0.000 0.477 521 P HA 0.149 nan 4.420 nan 0.000 0.274 521 P C -0.887 176.334 177.300 -0.132 0.000 1.246 521 P CA -0.446 62.448 63.100 -0.343 0.000 0.795 521 P CB 0.755 32.115 31.700 -0.566 0.000 1.006 522 L N 1.096 122.313 121.223 -0.009 0.000 2.371 522 L HA 0.325 4.764 4.340 0.165 0.000 0.272 522 L C 0.650 177.569 176.870 0.083 0.000 1.124 522 L CA -0.463 54.435 54.840 0.096 0.000 0.816 522 L CB 0.159 42.313 42.059 0.158 0.000 1.129 522 L HN 0.237 nan 8.230 nan 0.000 0.448 523 L N 4.788 126.104 121.223 0.156 0.000 2.318 523 L HA 0.484 4.923 4.340 0.165 0.000 0.277 523 L C -0.852 176.000 176.870 -0.031 0.000 1.008 523 L CA -0.302 54.540 54.840 0.004 0.000 0.846 523 L CB 1.143 43.232 42.059 0.049 0.000 1.220 523 L HN 0.483 nan 8.230 nan 0.000 0.423 524 L N 4.149 125.333 121.223 -0.064 0.000 2.329 524 L HA 0.519 4.958 4.340 0.165 0.000 0.279 524 L C -0.318 176.432 176.870 -0.200 0.000 1.014 524 L CA -0.436 54.368 54.840 -0.060 0.000 0.814 524 L CB 1.876 43.947 42.059 0.020 0.000 1.257 524 L HN 0.547 nan 8.230 nan 0.000 0.424 525 Q N 2.880 122.572 119.800 -0.180 0.000 2.327 525 Q HA 0.722 5.160 4.340 0.165 0.000 0.270 525 Q C -1.525 174.297 176.000 -0.297 0.000 1.022 525 Q CA -0.622 55.037 55.803 -0.240 0.000 0.773 525 Q CB 2.138 30.808 28.738 -0.112 0.000 1.251 525 Q HN 0.773 nan 8.270 nan 0.000 0.457 526 A N 4.109 126.673 122.820 -0.426 0.000 2.330 526 A HA 0.391 4.810 4.320 0.165 0.000 0.327 526 A C 0.189 177.252 177.584 -0.870 0.000 1.155 526 A CA -0.324 51.175 52.037 -0.897 0.000 0.803 526 A CB 0.723 19.456 19.000 -0.444 0.000 1.208 526 A HN 1.139 nan 8.150 nan 0.000 0.477 527 N N 0.951 118.799 118.700 -1.421 0.000 2.714 527 N HA -0.252 4.587 4.740 0.165 0.000 0.250 527 N C 0.985 176.376 175.510 -0.198 0.000 1.117 527 N CA 1.313 54.068 53.050 -0.492 0.000 0.719 527 N CB -0.649 37.735 38.487 -0.172 0.000 1.081 527 N HN 2.248 nan 8.380 nan 0.000 0.557 528 G N -1.243 107.410 108.800 -0.244 0.000 2.162 528 G HA2 -0.320 3.739 3.960 0.165 0.000 0.260 528 G HA3 -0.320 3.739 3.960 0.165 0.000 0.260 528 G C 0.158 174.999 174.900 -0.100 0.000 0.976 528 G CA 0.500 45.513 45.100 -0.145 0.000 0.655 528 G HN 0.576 nan 8.290 nan 0.000 0.533 529 N N 1.119 119.730 118.700 -0.148 0.000 2.354 529 N HA 0.264 5.103 4.740 0.165 0.000 0.246 529 N C -0.053 175.384 175.510 -0.123 0.000 1.285 529 N CA -0.140 52.846 53.050 -0.106 0.000 0.925 529 N CB 0.292 38.711 38.487 -0.113 0.000 1.174 529 N HN 0.182 nan 8.380 nan 0.000 0.478 530 D N 1.354 121.691 120.400 -0.105 0.000 2.455 530 D HA 0.119 4.858 4.640 0.165 0.000 0.241 530 D C -1.822 174.209 176.300 -0.448 0.000 1.138 530 D CA -0.544 53.283 54.000 -0.289 0.000 0.877 530 D CB 0.124 40.868 40.800 -0.093 0.000 1.187 530 D HN 0.275 nan 8.370 nan 0.000 0.451 531 P HA 0.128 nan 4.420 nan 0.000 0.272 531 P C -0.538 176.483 177.300 -0.465 0.000 1.223 531 P CA -0.168 62.475 63.100 -0.761 0.000 0.784 531 P CB 1.218 31.995 31.700 -1.537 0.000 0.923 532 E N 0.486 120.485 120.200 -0.336 0.000 2.277 532 E HA 0.494 4.943 4.350 0.165 0.000 0.266 532 E C -0.635 175.682 176.600 -0.471 0.000 0.901 532 E CA -1.032 55.150 56.400 -0.364 0.000 0.782 532 E CB 1.729 31.215 29.700 -0.356 0.000 1.228 532 E HN 0.352 nan 8.360 nan 0.000 0.424 533 L N 2.523 123.371 121.223 -0.625 0.000 2.307 533 L HA 0.498 4.937 4.340 0.165 0.000 0.282 533 L C -1.106 175.190 176.870 -0.957 0.000 1.051 533 L CA -0.313 54.193 54.840 -0.557 0.000 0.804 533 L CB 0.373 42.222 42.059 -0.351 0.000 1.197 533 L HN 0.476 nan 8.230 nan 0.000 0.431 534 F N 0.942 120.670 119.950 -0.370 0.000 2.581 534 F HA 0.317 4.375 4.527 -0.781 0.000 0.311 534 F C -0.103 175.457 175.800 -0.401 0.000 1.113 534 F CA -0.790 56.840 58.000 -0.615 0.000 0.935 534 F CB 1.955 40.233 39.000 -1.202 0.000 1.232 534 F HN 0.295 nan 8.300 nan 0.000 0.445 535 Q N 2.753 122.475 119.800 -0.131 0.000 2.274 535 Q HA 0.535 4.974 4.340 0.165 0.000 0.256 535 Q C -0.650 175.489 176.000 0.233 0.000 0.927 535 Q CA -0.251 55.589 55.803 0.061 0.000 0.939 535 Q CB 0.933 29.748 28.738 0.127 0.000 1.201 535 Q HN 0.571 nan 8.270 nan 0.000 0.426 536 I N 6.742 127.485 120.570 0.288 0.000 2.752 536 I HA 0.041 4.310 4.170 0.165 0.000 0.289 536 I C -1.799 174.465 176.117 0.245 0.000 1.197 536 I CA -1.526 59.976 61.300 0.337 0.000 1.432 536 I CB 0.323 38.424 38.000 0.168 0.000 1.359 536 I HN 0.556 nan 8.210 nan 0.000 0.571 537 P HA -0.011 nan 4.420 nan 0.000 0.260 537 P C -1.984 175.387 177.300 0.118 0.000 1.185 537 P CA -0.764 62.433 63.100 0.161 0.000 0.763 537 P CB 0.029 31.797 31.700 0.112 0.000 0.776 538 P HA -0.237 nan 4.420 nan 0.000 0.217 538 P C 1.339 178.686 177.300 0.079 0.000 1.151 538 P CA 1.518 64.679 63.100 0.102 0.000 0.849 538 P CB -0.200 31.561 31.700 0.102 0.000 0.787 539 E N -0.119 120.122 120.200 0.068 0.000 2.478 539 E HA -0.106 4.343 4.350 0.165 0.000 0.198 539 E C 1.498 178.124 176.600 0.044 0.000 1.046 539 E CA 0.818 57.248 56.400 0.051 0.000 0.870 539 E CB -0.911 28.814 29.700 0.043 0.000 0.818 539 E HN 0.329 nan 8.360 nan 0.000 0.527 540 L N 0.731 121.983 121.223 0.048 0.000 2.529 540 L HA 0.145 4.584 4.340 0.165 0.000 0.223 540 L C 0.552 177.449 176.870 0.045 0.000 1.113 540 L CA -0.061 54.803 54.840 0.039 0.000 0.861 540 L CB 0.607 42.682 42.059 0.027 0.000 1.012 540 L HN -0.113 nan 8.230 nan 0.000 0.461 541 V N 2.435 122.380 119.914 0.051 0.000 2.304 541 V HA 0.120 4.339 4.120 0.165 0.000 0.262 541 V C 0.060 176.193 176.094 0.065 0.000 1.061 541 V CA -0.502 61.829 62.300 0.051 0.000 0.872 541 V CB 1.055 32.904 31.823 0.044 0.000 1.077 541 V HN 0.070 nan 8.190 nan 0.000 0.480 542 L N 5.835 127.099 121.223 0.067 0.000 2.361 542 L HA 0.419 4.857 4.340 0.165 0.000 0.278 542 L C 0.155 177.066 176.870 0.069 0.000 1.113 542 L CA 0.761 55.633 54.840 0.052 0.000 0.849 542 L CB 0.193 42.275 42.059 0.039 0.000 1.155 542 L HN 0.651 nan 8.230 nan 0.000 0.452 543 E N 3.431 123.656 120.200 0.042 0.000 2.263 543 E HA 0.613 5.062 4.350 0.165 0.000 0.264 543 E C -1.385 175.176 176.600 -0.064 0.000 0.923 543 E CA -1.064 55.362 56.400 0.044 0.000 0.802 543 E CB 2.485 32.246 29.700 0.102 0.000 1.228 543 E HN 0.405 nan 8.360 nan 0.000 0.417 544 V N 3.110 122.957 119.914 -0.113 0.000 2.407 544 V HA 0.302 4.521 4.120 0.165 0.000 0.291 544 V C -2.380 173.675 176.094 -0.064 0.000 1.018 544 V CA -2.111 60.068 62.300 -0.203 0.000 0.842 544 V CB 1.422 32.895 31.823 -0.583 0.000 0.996 544 V HN 0.541 nan 8.190 nan 0.000 0.426 545 P HA 0.230 nan 4.420 nan 0.000 0.271 545 P C -0.707 176.632 177.300 0.065 0.000 1.220 545 P CA -0.125 62.975 63.100 0.001 0.000 0.768 545 P CB 0.475 32.176 31.700 0.001 0.000 0.848 546 I N 4.717 125.373 120.570 0.144 0.000 2.312 546 I HA 0.286 4.555 4.170 0.165 0.000 0.291 546 I C 1.154 177.456 176.117 0.308 0.000 1.031 546 I CA -0.317 61.133 61.300 0.249 0.000 1.293 546 I CB -0.106 38.125 38.000 0.384 0.000 1.403 546 I HN 0.415 nan 8.210 nan 0.000 0.484 547 R N 5.403 126.041 120.500 0.231 0.000 2.912 547 R HA 0.538 4.976 4.340 0.165 0.000 0.262 547 R C -1.070 175.287 176.300 0.095 0.000 1.057 547 R CA -0.685 55.563 56.100 0.247 0.000 0.981 547 R CB 2.054 32.488 30.300 0.223 0.000 1.201 547 R HN 0.564 nan 8.270 nan 0.000 0.484 548 H N 1.231 120.217 119.070 -0.141 0.000 2.492 548 H HA 0.306 4.961 4.556 0.164 0.000 0.345 548 H C -1.751 173.290 175.328 -0.478 0.000 1.136 548 H CA -2.039 53.767 56.048 -0.405 0.000 1.202 548 H CB 2.546 31.992 29.762 -0.527 0.000 1.524 548 H HN 0.326 nan 8.280 nan 0.000 0.506 549 P HA -0.024 nan 4.420 nan 0.000 0.223 549 P C 0.611 177.611 177.300 -0.499 0.000 1.151 549 P CA 1.048 63.503 63.100 -1.075 0.000 0.787 549 P CB 0.776 31.678 31.700 -1.330 0.000 0.788 550 K N -1.472 118.737 120.400 -0.317 0.000 2.367 550 K HA 0.174 4.593 4.320 0.165 0.000 0.198 550 K C 0.564 177.036 176.600 -0.213 0.000 1.132 550 K CA 0.123 56.240 56.287 -0.284 0.000 0.941 550 K CB 0.240 32.452 32.500 -0.480 0.000 1.052 550 K HN 0.104 nan 8.250 nan 0.000 0.507 551 F N 2.403 122.272 119.950 -0.136 0.000 2.377 551 F HA 0.034 4.660 4.527 0.164 0.000 0.360 551 F C 1.144 176.645 175.800 -0.498 0.000 1.147 551 F CA -0.794 56.835 58.000 -0.619 0.000 1.170 551 F CB 0.750 38.916 39.000 -1.391 0.000 1.339 551 F HN 0.031 nan 8.300 nan 0.000 0.552 552 D N 4.390 124.738 120.400 -0.087 0.000 2.190 552 D HA -0.227 4.512 4.640 0.165 0.000 0.200 552 D C 1.962 178.303 176.300 0.068 0.000 0.992 552 D CA 1.491 55.502 54.000 0.018 0.000 0.854 552 D CB 0.039 40.889 40.800 0.085 0.000 0.936 552 D HN 0.660 nan 8.370 nan 0.000 0.462 553 W N -0.756 120.651 121.300 0.178 0.000 2.800 553 W HA -0.018 4.740 4.660 0.164 0.000 0.249 553 W C 1.574 178.165 176.519 0.119 0.000 1.294 553 W CA -0.461 56.944 57.345 0.101 0.000 1.402 553 W CB -1.366 28.104 29.460 0.017 0.000 1.126 553 W HN -0.088 nan 8.180 nan 0.000 0.652 554 F N 3.870 123.706 119.950 -0.190 0.000 2.126 554 F HA -0.251 4.375 4.527 0.164 0.000 0.299 554 F C 2.708 178.576 175.800 0.113 0.000 1.096 554 F CA 3.142 61.107 58.000 -0.059 0.000 1.255 554 F CB -0.150 38.712 39.000 -0.229 0.000 0.997 554 F HN -0.152 nan 8.300 nan 0.000 0.479 555 K N -0.596 119.980 120.400 0.293 0.000 2.211 555 K HA -0.195 4.224 4.320 0.165 0.000 0.204 555 K C 1.215 177.892 176.600 0.130 0.000 1.047 555 K CA 1.855 58.270 56.287 0.213 0.000 0.935 555 K CB -0.595 32.007 32.500 0.170 0.000 0.728 555 K HN 0.198 nan 8.250 nan 0.000 0.452 556 D N 1.344 121.824 120.400 0.133 0.000 2.348 556 D HA -0.047 4.691 4.640 0.165 0.000 0.216 556 D C 1.836 178.165 176.300 0.047 0.000 0.970 556 D CA 0.637 54.695 54.000 0.097 0.000 0.889 556 D CB -0.040 40.834 40.800 0.123 0.000 0.912 556 D HN 0.266 nan 8.370 nan 0.000 0.524 557 L N -0.018 121.201 121.223 -0.006 0.000 2.265 557 L HA -0.021 4.418 4.340 0.165 0.000 0.215 557 L C 1.592 178.464 176.870 0.003 0.000 1.117 557 L CA 0.875 55.675 54.840 -0.067 0.000 0.782 557 L CB -0.457 41.452 42.059 -0.252 0.000 0.914 557 L HN 0.132 nan 8.230 nan 0.000 0.441 558 G N 0.464 109.283 108.800 0.031 0.000 2.182 558 G HA2 -0.264 3.795 3.960 0.165 0.000 0.248 558 G HA3 -0.264 3.795 3.960 0.165 0.000 0.248 558 G C 0.042 174.973 174.900 0.053 0.000 1.042 558 G CA -0.192 44.948 45.100 0.066 0.000 0.775 558 G HN 0.219 nan 8.290 nan 0.000 0.501 559 L N -0.229 120.989 121.223 -0.007 0.000 2.350 559 L HA 0.695 5.133 4.340 0.165 0.000 0.275 559 L C 0.736 177.499 176.870 -0.177 0.000 1.099 559 L CA -0.379 54.396 54.840 -0.107 0.000 0.808 559 L CB 1.264 43.236 42.059 -0.144 0.000 1.149 559 L HN 0.475 nan 8.230 nan 0.000 0.442 560 K N 1.470 121.588 120.400 -0.470 0.000 2.533 560 K HA 0.547 4.966 4.320 0.165 0.000 0.272 560 K C -1.790 174.859 176.600 0.081 0.000 0.985 560 K CA -1.031 55.124 56.287 -0.221 0.000 0.876 560 K CB 2.522 34.819 32.500 -0.339 0.000 1.452 560 K HN 0.554 nan 8.250 nan 0.000 0.439 561 W N 1.963 123.278 121.300 0.025 0.000 3.047 561 W HA 0.383 5.146 4.660 0.171 0.000 0.341 561 W C -1.252 175.363 176.519 0.161 0.000 1.225 561 W CA -0.911 56.507 57.345 0.122 0.000 1.150 561 W CB 1.851 31.273 29.460 -0.065 0.000 1.470 561 W HN 0.710 nan 8.180 nan 0.000 0.578 562 Y N 0.023 120.279 120.300 -0.074 0.000 2.335 562 Y HA 0.584 5.237 4.550 0.171 0.000 0.323 562 Y C 0.953 177.078 175.900 0.374 0.000 1.224 562 Y CA -0.291 57.827 58.100 0.031 0.000 1.241 562 Y CB 0.395 38.728 38.460 -0.210 0.000 1.235 562 Y HN 0.444 nan 8.280 nan 0.000 0.492 563 G N 1.308 110.358 108.800 0.416 0.000 2.464 563 G HA2 -0.028 4.031 3.960 0.165 0.000 0.217 563 G HA3 -0.028 4.031 3.960 0.165 0.000 0.217 563 G C -0.246 174.988 174.900 0.556 0.000 1.138 563 G CA 0.088 45.487 45.100 0.499 0.000 0.793 563 G HN 0.535 nan 8.290 nan 0.000 0.539 564 L N 2.653 124.150 121.223 0.456 0.000 2.277 564 L HA 0.471 4.910 4.340 0.165 0.000 0.284 564 L C -2.301 174.698 176.870 0.215 0.000 1.028 564 L CA -2.553 52.454 54.840 0.279 0.000 0.835 564 L CB 1.660 43.828 42.059 0.183 0.000 1.215 564 L HN -0.158 nan 8.230 nan 0.000 0.425 565 P HA 0.385 nan 4.420 nan 0.000 0.293 565 P C -1.445 175.750 177.300 -0.175 0.000 1.313 565 P CA -0.390 62.572 63.100 -0.231 0.000 0.787 565 P CB 1.576 32.734 31.700 -0.902 0.000 0.910 566 A N 4.116 126.827 122.820 -0.181 0.000 2.569 566 A HA 0.397 4.816 4.320 0.165 0.000 0.282 566 A C -0.523 176.807 177.584 -0.423 0.000 1.165 566 A CA -0.614 51.250 52.037 -0.289 0.000 0.747 566 A CB 0.781 19.644 19.000 -0.228 0.000 1.215 566 A HN 0.288 nan 8.150 nan 0.000 0.431 567 V N 2.905 122.383 119.914 -0.727 0.000 2.508 567 V HA 0.272 4.490 4.120 0.165 0.000 0.281 567 V C 1.249 176.902 176.094 -0.735 0.000 1.041 567 V CA 1.172 63.003 62.300 -0.781 0.000 1.016 567 V CB 1.119 32.284 31.823 -1.097 0.000 0.984 567 V HN 1.110 nan 8.190 nan 0.000 0.478 568 S N 1.970 117.433 115.700 -0.396 0.000 2.666 568 S HA 0.050 4.619 4.470 0.165 0.000 0.239 568 S C 0.803 175.318 174.600 -0.142 0.000 1.031 568 S CA 0.090 58.143 58.200 -0.246 0.000 1.015 568 S CB -0.398 62.694 63.200 -0.180 0.000 0.981 568 S HN 0.916 nan 8.310 nan 0.000 0.547 569 N N 0.378 118.979 118.700 -0.164 0.000 2.187 569 N HA 0.300 5.138 4.740 0.165 0.000 0.212 569 N C 0.211 175.642 175.510 -0.132 0.000 1.152 569 N CA -0.501 52.456 53.050 -0.157 0.000 0.872 569 N CB 0.114 38.467 38.487 -0.224 0.000 1.025 569 N HN 0.267 nan 8.380 nan 0.000 0.514 570 M N 1.116 120.708 119.600 -0.013 0.000 2.368 570 M HA 0.325 4.904 4.480 0.165 0.000 0.311 570 M C -0.628 175.779 176.300 0.178 0.000 1.168 570 M CA -0.838 54.528 55.300 0.108 0.000 1.044 570 M CB 2.203 34.965 32.600 0.271 0.000 1.506 570 M HN 0.102 nan 8.290 nan 0.000 0.475 571 L N 2.596 123.927 121.223 0.180 0.000 2.296 571 L HA 0.485 4.924 4.340 0.165 0.000 0.286 571 L C -1.374 175.610 176.870 0.190 0.000 1.023 571 L CA -0.950 53.984 54.840 0.158 0.000 0.812 571 L CB 1.148 43.245 42.059 0.063 0.000 1.223 571 L HN 0.543 nan 8.230 nan 0.000 0.421 572 L N 5.331 126.666 121.223 0.187 0.000 2.257 572 L HA 0.419 4.858 4.340 0.165 0.000 0.290 572 L C -0.373 176.524 176.870 0.044 0.000 1.044 572 L CA 0.252 55.094 54.840 0.002 0.000 0.810 572 L CB 1.199 43.275 42.059 0.028 0.000 1.193 572 L HN 0.702 nan 8.230 nan 0.000 0.425 573 E N 5.882 126.035 120.200 -0.078 0.000 2.133 573 E HA 0.499 4.948 4.350 0.165 0.000 0.274 573 E C -1.443 175.088 176.600 -0.115 0.000 0.930 573 E CA -0.511 55.851 56.400 -0.063 0.000 0.770 573 E CB 0.957 30.617 29.700 -0.066 0.000 1.104 573 E HN 0.725 nan 8.360 nan 0.000 0.403 574 I N 3.616 124.118 120.570 -0.113 0.000 2.468 574 I HA 0.310 4.579 4.170 0.165 0.000 0.285 574 I C 0.685 176.555 176.117 -0.410 0.000 1.039 574 I CA -0.593 60.508 61.300 -0.333 0.000 1.074 574 I CB 2.025 39.812 38.000 -0.355 0.000 1.228 574 I HN 0.876 nan 8.210 nan 0.000 0.436 575 G N 4.179 112.713 108.800 -0.444 0.000 2.283 575 G HA2 -0.120 3.939 3.960 0.165 0.000 0.280 575 G HA3 -0.120 3.939 3.960 0.165 0.000 0.280 575 G C 1.022 175.962 174.900 0.068 0.000 1.029 575 G CA 0.714 45.752 45.100 -0.104 0.000 0.840 575 G HN 1.584 nan 8.290 nan 0.000 0.505 576 G N -2.099 106.695 108.800 -0.010 0.000 2.199 576 G HA2 -0.233 3.826 3.960 0.165 0.000 0.254 576 G HA3 -0.233 3.826 3.960 0.165 0.000 0.254 576 G C 0.480 175.339 174.900 -0.067 0.000 0.982 576 G CA 0.546 45.650 45.100 0.007 0.000 0.632 576 G HN 1.313 nan 8.290 nan 0.000 0.529 577 L N 0.528 121.652 121.223 -0.165 0.000 2.375 577 L HA 0.624 5.063 4.340 0.165 0.000 0.271 577 L C 0.319 176.944 176.870 -0.409 0.000 1.107 577 L CA -0.471 54.155 54.840 -0.357 0.000 0.806 577 L CB 1.228 42.967 42.059 -0.534 0.000 1.146 577 L HN 0.132 nan 8.230 nan 0.000 0.447 578 E N 2.473 122.359 120.200 -0.524 0.000 2.182 578 E HA 0.330 4.779 4.350 0.165 0.000 0.258 578 E C -1.505 174.818 176.600 -0.462 0.000 0.879 578 E CA -0.358 55.835 56.400 -0.345 0.000 0.754 578 E CB 1.476 31.068 29.700 -0.180 0.000 1.162 578 E HN 0.287 nan 8.360 nan 0.000 0.419 579 F N 2.055 121.976 119.950 -0.049 0.000 2.303 579 F HA 0.094 4.718 4.527 0.162 0.000 0.368 579 F C 1.516 177.343 175.800 0.045 0.000 1.105 579 F CA -0.420 57.573 58.000 -0.013 0.000 1.153 579 F CB 1.041 40.017 39.000 -0.040 0.000 1.362 579 F HN 0.398 nan 8.300 nan 0.000 0.511 580 S N 1.187 116.988 115.700 0.169 0.000 2.522 580 S HA 0.289 4.858 4.470 0.165 0.000 0.227 580 S C 0.765 175.475 174.600 0.183 0.000 0.986 580 S CA 0.188 58.470 58.200 0.138 0.000 0.929 580 S CB 0.118 63.373 63.200 0.092 0.000 0.769 580 S HN 0.474 nan 8.310 nan 0.000 0.529 581 A N 1.027 124.012 122.820 0.274 0.000 2.410 581 A HA 0.592 5.011 4.320 0.165 0.000 0.289 581 A C -0.087 177.733 177.584 0.392 0.000 1.200 581 A CA -0.671 51.559 52.037 0.321 0.000 0.751 581 A CB 0.264 19.472 19.000 0.347 0.000 1.161 581 A HN 0.976 nan 8.150 nan 0.000 0.459 582 C N 0.663 120.141 119.300 0.297 0.000 3.236 582 C HA 0.459 5.017 4.460 0.165 0.000 0.208 582 C C -2.719 172.410 174.990 0.230 0.000 1.879 582 C CA -1.883 57.285 59.018 0.250 0.000 1.262 582 C CB -0.395 27.525 27.740 0.301 0.000 2.186 582 C HN 0.561 nan 8.230 nan 0.000 0.552 583 P HA 0.213 nan 4.420 nan 0.000 0.262 583 P C -0.531 176.777 177.300 0.014 0.000 1.182 583 P CA 1.155 64.213 63.100 -0.070 0.000 0.761 583 P CB 0.241 31.862 31.700 -0.131 0.000 0.795 584 F N 0.081 119.957 119.950 -0.124 0.000 2.603 584 F HA 0.797 5.424 4.527 0.167 0.000 0.317 584 F C -0.665 175.054 175.800 -0.135 0.000 1.066 584 F CA -1.254 56.689 58.000 -0.094 0.000 0.941 584 F CB 1.611 40.437 39.000 -0.290 0.000 1.291 584 F HN 0.390 nan 8.300 nan 0.000 0.472 585 S N 0.104 115.914 115.700 0.184 0.000 2.556 585 S HA 0.921 5.490 4.470 0.165 0.000 0.271 585 S C -0.705 173.870 174.600 -0.041 0.000 1.135 585 S CA -0.181 58.049 58.200 0.049 0.000 0.858 585 S CB 1.442 64.744 63.200 0.170 0.000 1.114 585 S HN 1.438 nan 8.310 nan 0.000 0.468 586 G N 0.166 108.887 108.800 -0.131 0.000 3.259 586 G HA2 0.744 4.803 3.960 0.165 0.000 0.193 586 G HA3 0.744 4.803 3.960 0.165 0.000 0.193 586 G C -1.408 173.496 174.900 0.007 0.000 1.457 586 G CA -0.280 44.670 45.100 -0.249 0.000 0.771 586 G HN 1.148 nan 8.290 nan 0.000 0.765 587 W N -1.563 119.732 121.300 -0.009 0.000 3.118 587 W HA 0.776 5.534 4.660 0.163 0.000 0.328 587 W C -1.545 174.966 176.519 -0.014 0.000 1.239 587 W CA -2.252 55.100 57.345 0.012 0.000 1.176 587 W CB 0.382 29.895 29.460 0.088 0.000 1.433 587 W HN 0.442 nan 8.180 nan 0.000 0.562 588 Y N 2.644 123.121 120.300 0.295 0.000 2.411 588 Y HA 0.204 4.853 4.550 0.164 0.000 0.333 588 Y C 1.049 177.009 175.900 0.100 0.000 1.186 588 Y CA -0.426 57.727 58.100 0.089 0.000 1.381 588 Y CB 1.078 39.484 38.460 -0.090 0.000 1.273 588 Y HN 0.404 nan 8.280 nan 0.000 0.546 589 M N 2.830 122.578 119.600 0.247 0.000 2.188 589 M HA 0.264 4.843 4.480 0.165 0.000 0.357 589 M C 1.151 177.450 176.300 -0.003 0.000 1.204 589 M CA 0.085 55.460 55.300 0.126 0.000 1.095 589 M CB 1.072 33.724 32.600 0.087 0.000 1.604 589 M HN 0.912 nan 8.290 nan 0.000 0.464 590 G N 1.479 110.233 108.800 -0.076 0.000 2.442 590 G HA2 -0.253 3.806 3.960 0.165 0.000 0.219 590 G HA3 -0.253 3.806 3.960 0.165 0.000 0.219 590 G C 1.193 175.933 174.900 -0.267 0.000 1.141 590 G CA 1.510 46.472 45.100 -0.230 0.000 0.763 590 G HN 0.877 nan 8.290 nan 0.000 0.554 591 T N -0.671 113.769 114.554 -0.191 0.000 2.803 591 T HA -0.125 4.323 4.350 0.165 0.000 0.269 591 T C 1.990 176.526 174.700 -0.274 0.000 1.052 591 T CA 1.686 63.633 62.100 -0.255 0.000 1.136 591 T CB -0.242 68.436 68.868 -0.316 0.000 0.864 591 T HN 0.524 nan 8.240 nan 0.000 0.467 592 E N 1.077 121.136 120.200 -0.236 0.000 2.085 592 E HA -0.129 4.320 4.350 0.165 0.000 0.194 592 E C 1.999 178.315 176.600 -0.473 0.000 0.994 592 E CA 1.400 57.661 56.400 -0.232 0.000 0.801 592 E CB -0.366 29.328 29.700 -0.011 0.000 0.743 592 E HN 0.709 nan 8.360 nan 0.000 0.453 593 I N -0.052 120.067 120.570 -0.752 0.000 2.296 593 I HA -0.020 4.249 4.170 0.165 0.000 0.242 593 I C 2.576 178.132 176.117 -0.935 0.000 1.087 593 I CA 0.954 61.535 61.300 -1.200 0.000 1.393 593 I CB -0.517 36.593 38.000 -1.484 0.000 1.093 593 I HN 0.220 nan 8.210 nan 0.000 0.421 594 G N 0.446 108.913 108.800 -0.555 0.000 2.408 594 G HA2 -0.110 3.949 3.960 0.165 0.000 0.217 594 G HA3 -0.110 3.949 3.960 0.165 0.000 0.217 594 G C 1.609 176.437 174.900 -0.119 0.000 1.150 594 G CA 0.926 45.894 45.100 -0.221 0.000 0.776 594 G HN 0.228 nan 8.290 nan 0.000 0.542 595 V N 0.139 119.936 119.914 -0.195 0.000 2.436 595 V HA 0.080 4.299 4.120 0.165 0.000 0.240 595 V C 2.779 178.798 176.094 -0.125 0.000 1.040 595 V CA 0.935 63.153 62.300 -0.136 0.000 1.052 595 V CB -0.205 31.510 31.823 -0.179 0.000 0.707 595 V HN 0.119 nan 8.190 nan 0.000 0.469 596 R N 0.608 120.997 120.500 -0.185 0.000 2.048 596 R HA -0.000 4.438 4.340 0.165 0.000 0.224 596 R C 1.977 178.211 176.300 -0.111 0.000 1.163 596 R CA 1.407 57.422 56.100 -0.141 0.000 0.956 596 R CB -1.154 29.054 30.300 -0.154 0.000 0.849 596 R HN 0.449 nan 8.270 nan 0.000 0.435 597 D N 0.283 120.526 120.400 -0.261 0.000 2.123 597 D HA -0.157 4.582 4.640 0.165 0.000 0.196 597 D C 2.032 178.352 176.300 0.033 0.000 0.992 597 D CA 1.339 55.189 54.000 -0.248 0.000 0.833 597 D CB -0.214 40.005 40.800 -0.969 0.000 0.954 597 D HN 0.374 nan 8.370 nan 0.000 0.455 598 Y N -0.480 119.742 120.300 -0.130 0.000 2.347 598 Y HA -0.011 4.638 4.550 0.164 0.000 0.294 598 Y C 2.350 178.297 175.900 0.079 0.000 1.117 598 Y CA 0.145 58.254 58.100 0.015 0.000 1.184 598 Y CB 0.383 38.824 38.460 -0.031 0.000 1.047 598 Y HN 0.021 nan 8.280 nan 0.000 0.546 599 C N -0.982 118.424 119.300 0.176 0.000 3.019 599 C HA 0.144 4.703 4.460 0.165 0.000 0.295 599 C C 0.197 175.228 174.990 0.069 0.000 1.256 599 C CA -0.705 58.382 59.018 0.114 0.000 1.706 599 C CB -0.620 27.163 27.740 0.072 0.000 2.153 599 C HN 0.242 nan 8.230 nan 0.000 0.618 600 D N 2.340 122.771 120.400 0.052 0.000 2.533 600 D HA -0.019 4.720 4.640 0.165 0.000 0.236 600 D C 1.040 177.374 176.300 0.057 0.000 1.137 600 D CA 0.507 54.528 54.000 0.035 0.000 0.867 600 D CB 0.415 41.232 40.800 0.029 0.000 1.170 600 D HN 0.241 nan 8.370 nan 0.000 0.474 601 N N 0.622 119.345 118.700 0.038 0.000 2.205 601 N HA -0.154 4.685 4.740 0.165 0.000 0.186 601 N C 1.358 176.893 175.510 0.042 0.000 1.015 601 N CA 0.917 53.993 53.050 0.043 0.000 0.862 601 N CB -0.050 38.456 38.487 0.031 0.000 0.986 601 N HN 0.403 nan 8.380 nan 0.000 0.429 602 S N -0.623 115.100 115.700 0.038 0.000 2.575 602 S HA 0.241 4.810 4.470 0.165 0.000 0.215 602 S C 1.172 175.796 174.600 0.040 0.000 0.966 602 S CA -0.286 57.935 58.200 0.034 0.000 0.911 602 S CB 0.712 63.931 63.200 0.033 0.000 0.780 602 S HN 0.017 nan 8.310 nan 0.000 0.514 603 R N 0.316 120.857 120.500 0.069 0.000 2.647 603 R HA 0.406 4.845 4.340 0.165 0.000 0.124 603 R C 0.848 177.202 176.300 0.090 0.000 1.294 603 R CA -0.413 55.752 56.100 0.109 0.000 1.060 603 R CB -1.082 29.333 30.300 0.192 0.000 1.282 603 R HN 0.299 nan 8.270 nan 0.000 0.430 604 Y N 1.533 121.947 120.300 0.189 0.000 2.509 604 Y HA 0.015 4.663 4.550 0.163 0.000 0.293 604 Y C 0.643 176.617 175.900 0.123 0.000 1.133 604 Y CA 1.040 59.253 58.100 0.188 0.000 1.283 604 Y CB -0.180 38.470 38.460 0.318 0.000 1.001 604 Y HN 0.541 nan 8.280 nan 0.000 0.555 605 N N 0.950 119.789 118.700 0.232 0.000 2.696 605 N HA -0.216 4.623 4.740 0.165 0.000 0.256 605 N C 0.416 176.007 175.510 0.136 0.000 1.031 605 N CA 0.401 53.538 53.050 0.144 0.000 0.730 605 N CB -1.047 37.495 38.487 0.092 0.000 0.894 605 N HN 0.625 nan 8.380 nan 0.000 0.544 606 I N -2.697 117.962 120.570 0.148 0.000 3.956 606 I HA 0.103 4.372 4.170 0.165 0.000 0.333 606 I C 1.702 177.885 176.117 0.110 0.000 1.302 606 I CA -0.441 60.920 61.300 0.101 0.000 1.122 606 I CB -0.004 38.021 38.000 0.042 0.000 1.013 606 I HN 0.184 nan 8.210 nan 0.000 0.405 607 L N 1.196 122.507 121.223 0.146 0.000 2.012 607 L HA -0.174 4.265 4.340 0.165 0.000 0.210 607 L C 2.702 179.733 176.870 0.268 0.000 1.073 607 L CA 1.805 56.763 54.840 0.196 0.000 0.748 607 L CB -0.488 41.669 42.059 0.163 0.000 0.891 607 L HN 0.356 nan 8.230 nan 0.000 0.431 608 E N -0.074 120.279 120.200 0.254 0.000 2.070 608 E HA -0.273 4.176 4.350 0.165 0.000 0.197 608 E C 2.010 178.622 176.600 0.021 0.000 1.004 608 E CA 1.777 58.276 56.400 0.165 0.000 0.805 608 E CB -0.098 29.661 29.700 0.098 0.000 0.744 608 E HN 0.608 nan 8.360 nan 0.000 0.451 609 E N 0.283 120.487 120.200 0.006 0.000 2.106 609 E HA -0.141 4.308 4.350 0.165 0.000 0.192 609 E C 2.241 178.776 176.600 -0.109 0.000 0.984 609 E CA 1.099 57.458 56.400 -0.069 0.000 0.806 609 E CB -0.020 29.642 29.700 -0.064 0.000 0.750 609 E HN 0.056 nan 8.360 nan 0.000 0.458 610 V N 1.602 121.506 119.914 -0.017 0.000 2.307 610 V HA -0.259 3.960 4.120 0.165 0.000 0.245 610 V C 2.400 178.491 176.094 -0.005 0.000 1.045 610 V CA 1.818 64.141 62.300 0.038 0.000 1.024 610 V CB -0.806 31.141 31.823 0.207 0.000 0.651 610 V HN 0.339 nan 8.190 nan 0.000 0.449 611 A N -0.210 122.654 122.820 0.073 0.000 1.908 611 A HA -0.282 4.137 4.320 0.165 0.000 0.218 611 A C 2.294 179.793 177.584 -0.141 0.000 1.181 611 A CA 2.231 54.308 52.037 0.066 0.000 0.627 611 A CB -0.501 18.645 19.000 0.242 0.000 0.818 611 A HN 0.545 nan 8.150 nan 0.000 0.445 612 K N -0.394 119.877 120.400 -0.215 0.000 2.032 612 K HA -0.142 4.277 4.320 0.165 0.000 0.209 612 K C 2.028 178.396 176.600 -0.387 0.000 1.048 612 K CA 1.541 57.658 56.287 -0.283 0.000 0.927 612 K CB -0.138 32.209 32.500 -0.254 0.000 0.712 612 K HN 0.228 nan 8.250 nan 0.000 0.441 613 K N 0.359 120.424 120.400 -0.559 0.000 2.209 613 K HA -0.065 4.354 4.320 0.165 0.000 0.204 613 K C 1.850 177.822 176.600 -1.047 0.000 1.048 613 K CA 1.178 56.835 56.287 -1.049 0.000 0.940 613 K CB -0.026 31.431 32.500 -1.738 0.000 0.729 613 K HN 0.284 nan 8.250 nan 0.000 0.451 614 M N 0.095 119.351 119.600 -0.573 0.000 2.595 614 M HA -0.053 4.525 4.480 0.165 0.000 0.248 614 M C -0.194 175.994 176.300 -0.187 0.000 1.119 614 M CA 0.303 55.429 55.300 -0.290 0.000 1.079 614 M CB -0.051 32.492 32.600 -0.094 0.000 1.472 614 M HN -0.011 nan 8.290 nan 0.000 0.501 615 D N 1.853 122.118 120.400 -0.226 0.000 2.699 615 D HA -0.147 4.592 4.640 0.165 0.000 0.239 615 D C -0.960 175.281 176.300 -0.098 0.000 1.136 615 D CA 0.517 54.420 54.000 -0.162 0.000 0.668 615 D CB -1.008 39.712 40.800 -0.134 0.000 1.060 615 D HN 0.279 nan 8.370 nan 0.000 0.429 616 L N 0.022 121.190 121.223 -0.093 0.000 2.399 616 L HA 0.339 4.777 4.340 0.165 0.000 0.265 616 L C 1.010 177.819 176.870 -0.103 0.000 1.089 616 L CA -0.848 53.972 54.840 -0.033 0.000 0.802 616 L CB 0.642 42.743 42.059 0.070 0.000 1.180 616 L HN -0.055 nan 8.230 nan 0.000 0.454 617 D N 1.829 122.202 120.400 -0.045 0.000 2.357 617 D HA 0.083 4.822 4.640 0.165 0.000 0.265 617 D C 0.493 176.681 176.300 -0.186 0.000 1.334 617 D CA 0.479 54.431 54.000 -0.079 0.000 0.984 617 D CB 0.619 41.420 40.800 0.001 0.000 1.077 617 D HN 0.352 nan 8.370 nan 0.000 0.514 618 M N 2.504 121.842 119.600 -0.435 0.000 2.494 618 M HA 0.137 4.716 4.480 0.165 0.000 0.232 618 M C 1.608 177.670 176.300 -0.397 0.000 1.137 618 M CA -0.003 54.744 55.300 -0.921 0.000 1.012 618 M CB 0.423 32.330 32.600 -1.154 0.000 1.567 618 M HN 0.214 nan 8.290 nan 0.000 0.486 619 R N 1.346 121.749 120.500 -0.161 0.000 2.153 619 R HA 0.005 4.443 4.340 0.165 0.000 0.218 619 R C -0.063 176.264 176.300 0.046 0.000 1.072 619 R CA 0.811 56.879 56.100 -0.053 0.000 0.990 619 R CB 0.081 30.355 30.300 -0.043 0.000 0.889 619 R HN 0.335 nan 8.270 nan 0.000 0.452 620 K N -0.698 119.773 120.400 0.119 0.000 2.468 620 K HA 0.243 4.661 4.320 0.165 0.000 0.252 620 K C 0.455 177.217 176.600 0.269 0.000 0.932 620 K CA -0.516 55.867 56.287 0.160 0.000 0.794 620 K CB 1.827 34.387 32.500 0.100 0.000 1.241 620 K HN -0.180 nan 8.250 nan 0.000 0.428 621 T N -1.731 112.945 114.554 0.204 0.000 2.759 621 T HA -0.238 4.211 4.350 0.165 0.000 0.269 621 T C 1.814 176.553 174.700 0.066 0.000 1.042 621 T CA 1.806 63.979 62.100 0.121 0.000 1.140 621 T CB -0.575 68.316 68.868 0.038 0.000 0.864 621 T HN 0.639 nan 8.240 nan 0.000 0.455 622 S N 2.008 117.753 115.700 0.076 0.000 2.547 622 S HA -0.050 4.519 4.470 0.165 0.000 0.235 622 S C 2.140 176.780 174.600 0.067 0.000 0.980 622 S CA 0.824 59.055 58.200 0.051 0.000 0.941 622 S CB -0.853 62.372 63.200 0.042 0.000 0.763 622 S HN 0.793 nan 8.310 nan 0.000 0.532 623 S N 2.010 117.783 115.700 0.120 0.000 2.515 623 S HA 0.134 4.702 4.470 0.165 0.000 0.231 623 S C 0.995 175.667 174.600 0.120 0.000 0.987 623 S CA 0.373 58.654 58.200 0.135 0.000 0.936 623 S CB -1.078 62.239 63.200 0.196 0.000 0.766 623 S HN 0.690 nan 8.310 nan 0.000 0.528 624 L N 0.457 121.714 121.223 0.057 0.000 3.717 624 L HA -0.180 4.259 4.340 0.165 0.000 0.414 624 L C 1.624 178.492 176.870 -0.004 0.000 1.228 624 L CA 0.686 55.507 54.840 -0.031 0.000 0.918 624 L CB -2.727 39.326 42.059 -0.009 0.000 1.865 624 L HN 0.723 nan 8.230 nan 0.000 0.922 625 W N 0.144 121.458 121.300 0.023 0.000 2.363 625 W HA -0.139 4.619 4.660 0.164 0.000 0.296 625 W C 1.757 178.296 176.519 0.034 0.000 1.212 625 W CA 1.341 58.701 57.345 0.026 0.000 1.260 625 W CB -0.731 28.736 29.460 0.011 0.000 1.131 625 W HN 0.272 nan 8.180 nan 0.000 0.530 626 K N 1.046 120.975 120.400 -0.784 0.000 2.057 626 K HA -0.179 4.240 4.320 0.165 0.000 0.207 626 K C 1.523 177.995 176.600 -0.213 0.000 1.049 626 K CA 2.442 58.342 56.287 -0.646 0.000 0.931 626 K CB -0.361 31.617 32.500 -0.871 0.000 0.714 626 K HN 0.063 nan 8.250 nan 0.000 0.440 627 D N 0.490 120.786 120.400 -0.173 0.000 2.144 627 D HA -0.134 4.605 4.640 0.165 0.000 0.200 627 D C 2.004 178.315 176.300 0.018 0.000 0.978 627 D CA 0.983 54.943 54.000 -0.066 0.000 0.833 627 D CB 0.020 40.785 40.800 -0.058 0.000 0.961 627 D HN 0.208 nan 8.370 nan 0.000 0.470 628 Q N 0.278 120.115 119.800 0.061 0.000 2.016 628 Q HA -0.083 4.356 4.340 0.165 0.000 0.200 628 Q C 2.362 178.462 176.000 0.168 0.000 0.978 628 Q CA 1.324 57.202 55.803 0.125 0.000 0.833 628 Q CB -0.223 28.608 28.738 0.156 0.000 0.895 628 Q HN 0.302 nan 8.270 nan 0.000 0.427 629 A N 1.066 123.999 122.820 0.189 0.000 1.940 629 A HA -0.197 4.222 4.320 0.165 0.000 0.219 629 A C 2.080 179.783 177.584 0.198 0.000 1.176 629 A CA 1.230 53.405 52.037 0.231 0.000 0.631 629 A CB -0.686 18.471 19.000 0.262 0.000 0.814 629 A HN 0.341 nan 8.150 nan 0.000 0.446 630 L N 0.116 121.410 121.223 0.118 0.000 2.012 630 L HA -0.158 4.281 4.340 0.165 0.000 0.210 630 L C 2.413 179.343 176.870 0.100 0.000 1.073 630 L CA 2.218 57.109 54.840 0.085 0.000 0.748 630 L CB -0.594 41.472 42.059 0.011 0.000 0.891 630 L HN 0.178 nan 8.230 nan 0.000 0.431 631 V N -0.190 119.785 119.914 0.101 0.000 2.343 631 V HA -0.236 3.983 4.120 0.165 0.000 0.247 631 V C 2.634 178.816 176.094 0.147 0.000 1.051 631 V CA 1.817 64.182 62.300 0.108 0.000 1.036 631 V CB -0.831 31.056 31.823 0.106 0.000 0.654 631 V HN 0.464 nan 8.190 nan 0.000 0.451 632 E N 0.103 120.432 120.200 0.214 0.000 2.077 632 E HA -0.163 4.286 4.350 0.165 0.000 0.193 632 E C 2.163 178.906 176.600 0.238 0.000 0.989 632 E CA 1.333 57.910 56.400 0.296 0.000 0.800 632 E CB -0.338 29.601 29.700 0.398 0.000 0.746 632 E HN 0.592 nan 8.360 nan 0.000 0.452 633 I N 1.692 122.419 120.570 0.262 0.000 2.226 633 I HA -0.257 4.012 4.170 0.165 0.000 0.245 633 I C 2.090 178.292 176.117 0.142 0.000 1.100 633 I CA 0.910 62.378 61.300 0.280 0.000 1.374 633 I CB -0.281 37.929 38.000 0.349 0.000 1.057 633 I HN 0.065 nan 8.210 nan 0.000 0.413 634 N N 0.722 119.479 118.700 0.095 0.000 2.331 634 N HA -0.047 4.792 4.740 0.165 0.000 0.180 634 N C 1.987 177.507 175.510 0.016 0.000 1.019 634 N CA 1.143 54.212 53.050 0.031 0.000 0.881 634 N CB 0.067 38.560 38.487 0.009 0.000 0.972 634 N HN 0.357 nan 8.380 nan 0.000 0.435 635 I N 1.356 121.934 120.570 0.013 0.000 2.226 635 I HA -0.220 4.048 4.170 0.165 0.000 0.245 635 I C 2.429 178.459 176.117 -0.145 0.000 1.100 635 I CA 0.806 62.063 61.300 -0.072 0.000 1.374 635 I CB -0.176 37.746 38.000 -0.130 0.000 1.057 635 I HN 0.054 nan 8.210 nan 0.000 0.413 636 A N 0.148 122.865 122.820 -0.173 0.000 1.930 636 A HA -0.118 4.301 4.320 0.165 0.000 0.217 636 A C 2.426 180.003 177.584 -0.012 0.000 1.175 636 A CA 1.365 53.257 52.037 -0.242 0.000 0.627 636 A CB -0.848 17.727 19.000 -0.708 0.000 0.815 636 A HN 0.217 nan 8.150 nan 0.000 0.443 637 V N 0.139 120.073 119.914 0.033 0.000 2.255 637 V HA -0.277 3.942 4.120 0.165 0.000 0.247 637 V C 2.592 178.734 176.094 0.080 0.000 1.051 637 V CA 2.124 64.470 62.300 0.077 0.000 1.018 637 V CB -0.732 31.052 31.823 -0.065 0.000 0.641 637 V HN 0.578 nan 8.190 nan 0.000 0.445 638 L N -1.427 119.806 121.223 0.017 0.000 2.056 638 L HA -0.206 4.233 4.340 0.165 0.000 0.207 638 L C 2.493 179.421 176.870 0.095 0.000 1.078 638 L CA 1.994 56.852 54.840 0.030 0.000 0.749 638 L CB -0.713 41.356 42.059 0.016 0.000 0.901 638 L HN 0.434 nan 8.230 nan 0.000 0.433 639 Y N 0.403 120.672 120.300 -0.051 0.000 2.165 639 Y HA -0.273 4.376 4.550 0.165 0.000 0.286 639 Y C 2.700 178.596 175.900 -0.007 0.000 1.155 639 Y CA 1.759 59.816 58.100 -0.072 0.000 1.164 639 Y CB -0.219 38.129 38.460 -0.187 0.000 0.978 639 Y HN 0.065 nan 8.280 nan 0.000 0.513 640 S N -0.020 115.652 115.700 -0.047 0.000 2.355 640 S HA -0.126 4.443 4.470 0.165 0.000 0.222 640 S C 1.753 176.316 174.600 -0.063 0.000 1.031 640 S CA 1.309 59.452 58.200 -0.095 0.000 0.993 640 S CB -0.678 62.579 63.200 0.094 0.000 0.859 640 S HN 0.438 nan 8.310 nan 0.000 0.453 641 F N 2.155 122.049 119.950 -0.093 0.000 2.102 641 F HA -0.130 4.495 4.527 0.164 0.000 0.298 641 F C 2.673 178.413 175.800 -0.100 0.000 1.105 641 F CA 1.240 59.203 58.000 -0.060 0.000 1.239 641 F CB -0.681 38.311 39.000 -0.013 0.000 0.991 641 F HN 0.219 nan 8.300 nan 0.000 0.474 642 Q N -0.576 119.259 119.800 0.059 0.000 2.084 642 Q HA -0.170 4.269 4.340 0.165 0.000 0.202 642 Q C 2.317 178.238 176.000 -0.132 0.000 0.978 642 Q CA 1.916 57.697 55.803 -0.037 0.000 0.844 642 Q CB -0.421 28.296 28.738 -0.034 0.000 0.898 642 Q HN 0.279 nan 8.270 nan 0.000 0.426 643 S N 1.018 116.556 115.700 -0.271 0.000 2.423 643 S HA -0.106 4.463 4.470 0.165 0.000 0.231 643 S C 0.837 175.322 174.600 -0.192 0.000 1.014 643 S CA 1.118 59.137 58.200 -0.301 0.000 0.965 643 S CB -0.031 62.850 63.200 -0.533 0.000 0.785 643 S HN 0.307 nan 8.310 nan 0.000 0.495 644 D N 0.287 120.581 120.400 -0.177 0.000 2.340 644 D HA 0.192 4.931 4.640 0.165 0.000 0.217 644 D C 0.155 176.387 176.300 -0.113 0.000 1.081 644 D CA 0.136 54.048 54.000 -0.147 0.000 0.842 644 D CB 0.015 40.703 40.800 -0.187 0.000 0.934 644 D HN 0.002 nan 8.370 nan 0.000 0.511 645 K N -0.248 120.098 120.400 -0.091 0.000 3.150 645 K HA -0.129 4.290 4.320 0.165 0.000 0.267 645 K C -1.274 175.296 176.600 -0.050 0.000 1.028 645 K CA 0.158 56.406 56.287 -0.065 0.000 0.753 645 K CB -1.564 30.898 32.500 -0.063 0.000 1.288 645 K HN -0.009 nan 8.250 nan 0.000 0.473 646 V N 1.254 121.154 119.914 -0.022 0.000 2.448 646 V HA 0.295 4.514 4.120 0.165 0.000 0.295 646 V C 0.591 176.774 176.094 0.149 0.000 1.025 646 V CA -0.768 61.554 62.300 0.036 0.000 0.859 646 V CB 1.974 33.755 31.823 -0.070 0.000 0.988 646 V HN 0.325 nan 8.190 nan 0.000 0.431 647 T N 6.493 121.088 114.554 0.068 0.000 2.908 647 T HA 0.370 4.819 4.350 0.165 0.000 0.301 647 T C -0.245 174.513 174.700 0.096 0.000 1.019 647 T CA 0.947 63.006 62.100 -0.069 0.000 1.152 647 T CB 0.032 68.696 68.868 -0.341 0.000 0.966 647 T HN 0.558 nan 8.240 nan 0.000 0.540 648 I N 2.554 123.129 120.570 0.008 0.000 2.918 648 I HA 0.628 4.897 4.170 0.165 0.000 0.301 648 I C -1.456 174.692 176.117 0.052 0.000 1.312 648 I CA -0.994 60.349 61.300 0.070 0.000 1.007 648 I CB 2.017 39.988 38.000 -0.048 0.000 1.281 648 I HN 0.421 nan 8.210 nan 0.000 0.440 649 V N 5.098 125.107 119.914 0.159 0.000 2.656 649 V HA 0.477 4.696 4.120 0.165 0.000 0.307 649 V C -1.099 175.055 176.094 0.101 0.000 1.051 649 V CA -0.292 62.099 62.300 0.152 0.000 0.893 649 V CB 2.200 34.199 31.823 0.292 0.000 0.999 649 V HN 0.874 nan 8.190 nan 0.000 0.426 650 D N 3.804 124.244 120.400 0.066 0.000 2.354 650 D HA 0.203 4.942 4.640 0.165 0.000 0.247 650 D C 1.207 177.517 176.300 0.015 0.000 1.138 650 D CA 0.070 54.096 54.000 0.044 0.000 0.958 650 D CB 0.526 41.329 40.800 0.004 0.000 1.144 650 D HN 0.725 nan 8.370 nan 0.000 0.458 651 H N -0.070 118.938 119.070 -0.105 0.000 2.491 651 H HA -0.114 4.541 4.556 0.165 0.000 0.290 651 H C 0.966 176.195 175.328 -0.165 0.000 1.050 651 H CA 1.182 57.133 56.048 -0.162 0.000 1.309 651 H CB -0.551 29.060 29.762 -0.252 0.000 1.392 651 H HN 0.519 nan 8.280 nan 0.000 0.554 652 H N 0.774 119.636 119.070 -0.347 0.000 2.299 652 H HA -0.070 4.585 4.556 0.165 0.000 0.302 652 H C 2.443 177.750 175.328 -0.036 0.000 1.078 652 H CA 1.453 57.396 56.048 -0.175 0.000 1.323 652 H CB -0.194 29.436 29.762 -0.219 0.000 1.381 652 H HN 0.390 nan 8.280 nan 0.000 0.498 653 S N 0.517 116.274 115.700 0.094 0.000 2.368 653 S HA -0.111 4.458 4.470 0.165 0.000 0.225 653 S C 2.400 177.072 174.600 0.121 0.000 1.030 653 S CA 1.103 59.361 58.200 0.097 0.000 0.999 653 S CB -0.266 62.983 63.200 0.081 0.000 0.844 653 S HN 0.468 nan 8.310 nan 0.000 0.459 654 A N 0.849 123.741 122.820 0.120 0.000 1.898 654 A HA -0.058 4.360 4.320 0.165 0.000 0.216 654 A C 2.466 180.152 177.584 0.170 0.000 1.181 654 A CA 2.288 54.416 52.037 0.151 0.000 0.620 654 A CB -1.554 17.525 19.000 0.131 0.000 0.819 654 A HN 0.775 nan 8.150 nan 0.000 0.442 655 T N -2.287 112.351 114.554 0.141 0.000 2.857 655 T HA -0.119 4.330 4.350 0.165 0.000 0.266 655 T C 1.761 176.592 174.700 0.219 0.000 1.048 655 T CA 1.311 63.519 62.100 0.179 0.000 1.139 655 T CB -0.370 68.572 68.868 0.123 0.000 0.874 655 T HN 0.562 nan 8.240 nan 0.000 0.455 656 E N 1.578 121.880 120.200 0.170 0.000 2.070 656 E HA -0.232 4.216 4.350 0.165 0.000 0.197 656 E C 2.483 179.175 176.600 0.154 0.000 1.004 656 E CA 1.825 58.314 56.400 0.148 0.000 0.805 656 E CB -0.263 29.505 29.700 0.114 0.000 0.744 656 E HN 0.740 nan 8.360 nan 0.000 0.451 657 S N -0.006 115.795 115.700 0.169 0.000 2.368 657 S HA -0.200 4.369 4.470 0.165 0.000 0.225 657 S C 1.949 176.677 174.600 0.214 0.000 1.030 657 S CA 1.144 59.446 58.200 0.171 0.000 0.999 657 S CB -0.733 62.571 63.200 0.173 0.000 0.844 657 S HN 0.412 nan 8.310 nan 0.000 0.459 658 F N 2.349 122.372 119.950 0.121 0.000 2.186 658 F HA 0.065 4.691 4.527 0.165 0.000 0.299 658 F C 2.015 177.916 175.800 0.169 0.000 1.090 658 F CA 0.878 58.969 58.000 0.153 0.000 1.307 658 F CB -0.287 38.783 39.000 0.118 0.000 1.019 658 F HN 0.124 nan 8.300 nan 0.000 0.489 659 I N 0.711 121.348 120.570 0.111 0.000 2.226 659 I HA -0.298 3.971 4.170 0.165 0.000 0.245 659 I C 2.450 178.541 176.117 -0.043 0.000 1.100 659 I CA 1.451 62.760 61.300 0.015 0.000 1.374 659 I CB -1.328 36.736 38.000 0.106 0.000 1.057 659 I HN 0.218 nan 8.210 nan 0.000 0.413 660 K N 0.028 120.438 120.400 0.017 0.000 2.057 660 K HA -0.270 4.149 4.320 0.165 0.000 0.207 660 K C 2.319 178.915 176.600 -0.007 0.000 1.049 660 K CA 1.727 58.024 56.287 0.016 0.000 0.931 660 K CB -0.229 32.303 32.500 0.053 0.000 0.714 660 K HN 0.299 nan 8.250 nan 0.000 0.440 661 H N 0.603 119.604 119.070 -0.116 0.000 2.290 661 H HA -0.092 4.563 4.556 0.165 0.000 0.298 661 H C 2.075 177.269 175.328 -0.222 0.000 1.087 661 H CA 2.442 58.398 56.048 -0.154 0.000 1.291 661 H CB -0.167 29.501 29.762 -0.157 0.000 1.369 661 H HN 0.121 nan 8.280 nan 0.000 0.492 662 M N 0.184 119.472 119.600 -0.521 0.000 2.089 662 M HA -0.241 4.338 4.480 0.165 0.000 0.257 662 M C 2.236 178.489 176.300 -0.077 0.000 1.071 662 M CA 2.293 57.380 55.300 -0.356 0.000 1.096 662 M CB -0.273 32.153 32.600 -0.289 0.000 1.330 662 M HN 0.491 nan 8.290 nan 0.000 0.403 663 E N -0.098 120.054 120.200 -0.081 0.000 2.085 663 E HA -0.198 4.250 4.350 0.165 0.000 0.194 663 E C 1.731 178.325 176.600 -0.010 0.000 0.994 663 E CA 1.177 57.566 56.400 -0.017 0.000 0.801 663 E CB -0.253 29.429 29.700 -0.031 0.000 0.743 663 E HN 0.521 nan 8.360 nan 0.000 0.453 664 N N 0.904 119.559 118.700 -0.074 0.000 2.084 664 N HA -0.154 4.685 4.740 0.165 0.000 0.190 664 N C 1.683 177.131 175.510 -0.103 0.000 1.030 664 N CA 0.956 53.966 53.050 -0.066 0.000 0.849 664 N CB -0.206 38.251 38.487 -0.049 0.000 1.012 664 N HN 0.177 nan 8.380 nan 0.000 0.423 665 E N 0.300 120.356 120.200 -0.240 0.000 2.077 665 E HA -0.142 4.307 4.350 0.165 0.000 0.193 665 E C 1.976 178.437 176.600 -0.232 0.000 0.989 665 E CA 0.767 56.992 56.400 -0.291 0.000 0.800 665 E CB -0.461 28.946 29.700 -0.489 0.000 0.746 665 E HN 0.493 nan 8.360 nan 0.000 0.452 666 Y N 1.479 121.693 120.300 -0.144 0.000 2.145 666 Y HA -0.229 4.420 4.550 0.165 0.000 0.286 666 Y C 2.689 178.552 175.900 -0.060 0.000 1.145 666 Y CA 2.190 60.242 58.100 -0.081 0.000 1.148 666 Y CB -0.194 38.228 38.460 -0.063 0.000 0.981 666 Y HN 0.113 nan 8.280 nan 0.000 0.507 667 R N -0.324 120.220 120.500 0.075 0.000 2.090 667 R HA -0.092 4.347 4.340 0.165 0.000 0.228 667 R C 2.146 178.445 176.300 -0.001 0.000 1.110 667 R CA 1.665 57.787 56.100 0.037 0.000 0.973 667 R CB -1.410 28.906 30.300 0.028 0.000 0.869 667 R HN 0.476 nan 8.270 nan 0.000 0.440 668 C N -1.557 117.728 119.300 -0.024 0.000 2.634 668 C HA 0.424 4.983 4.460 0.165 0.000 0.268 668 C C 2.143 177.104 174.990 -0.050 0.000 1.322 668 C CA -0.319 58.684 59.018 -0.025 0.000 1.737 668 C CB -0.292 27.446 27.740 -0.003 0.000 1.976 668 C HN 0.568 nan 8.230 nan 0.000 0.547 669 R N -0.140 120.302 120.500 -0.096 0.000 2.517 669 R HA 0.315 4.754 4.340 0.165 0.000 0.265 669 R C 1.568 177.770 176.300 -0.163 0.000 0.921 669 R CA 0.879 56.903 56.100 -0.128 0.000 1.054 669 R CB 0.459 30.658 30.300 -0.167 0.000 1.340 669 R HN 0.613 nan 8.270 nan 0.000 0.551 670 G N -0.018 108.678 108.800 -0.173 0.000 2.159 670 G HA2 -0.183 3.875 3.960 0.165 0.000 0.256 670 G HA3 -0.183 3.875 3.960 0.165 0.000 0.256 670 G C 0.169 174.845 174.900 -0.374 0.000 0.977 670 G CA 0.132 45.122 45.100 -0.183 0.000 0.652 670 G HN 0.804 nan 8.290 nan 0.000 0.531 671 G N -2.403 105.995 108.800 -0.670 0.000 2.320 671 G HA2 0.531 4.590 3.960 0.165 0.000 0.297 671 G HA3 0.531 4.590 3.960 0.165 0.000 0.297 671 G C -0.971 173.473 174.900 -0.760 0.000 1.344 671 G CA 0.371 44.749 45.100 -1.204 0.000 0.851 671 G HN 1.815 nan 8.290 nan 0.000 0.567 672 C N 2.196 121.178 119.300 -0.529 0.000 2.789 672 C HA 0.683 5.242 4.460 0.165 0.000 0.367 672 C C -2.528 172.371 174.990 -0.151 0.000 1.062 672 C CA -1.206 57.666 59.018 -0.244 0.000 1.297 672 C CB 0.999 28.623 27.740 -0.194 0.000 1.794 672 C HN 0.674 nan 8.230 nan 0.000 0.474 673 P HA 0.405 nan 4.420 nan 0.000 0.271 673 P C -0.635 176.554 177.300 -0.185 0.000 1.226 673 P CA 0.589 63.275 63.100 -0.691 0.000 0.765 673 P CB 1.108 32.232 31.700 -0.959 0.000 0.835 674 A N 2.569 125.358 122.820 -0.053 0.000 2.520 674 A HA 0.451 4.870 4.320 0.165 0.000 0.298 674 A C -1.175 176.462 177.584 0.089 0.000 1.051 674 A CA -0.534 51.566 52.037 0.106 0.000 0.690 674 A CB 1.387 20.594 19.000 0.345 0.000 1.281 674 A HN 0.444 nan 8.150 nan 0.000 0.402 675 D N 1.747 122.184 120.400 0.061 0.000 2.473 675 D HA 0.157 4.895 4.640 0.165 0.000 0.226 675 D C 0.691 177.115 176.300 0.206 0.000 1.089 675 D CA -0.524 53.533 54.000 0.096 0.000 0.883 675 D CB 0.384 41.162 40.800 -0.036 0.000 1.029 675 D HN 0.598 nan 8.370 nan 0.000 0.517 676 W N 3.992 125.325 121.300 0.055 0.000 2.338 676 W HA -0.237 4.522 4.660 0.165 0.000 0.304 676 W C 1.569 178.129 176.519 0.069 0.000 1.212 676 W CA 1.055 58.428 57.345 0.047 0.000 1.264 676 W CB 0.120 29.588 29.460 0.013 0.000 1.142 676 W HN 0.291 nan 8.180 nan 0.000 0.512 677 V N -0.249 119.979 119.914 0.525 0.000 2.392 677 V HA -0.322 3.897 4.120 0.165 0.000 0.249 677 V C 1.571 177.810 176.094 0.241 0.000 1.059 677 V CA 2.138 64.692 62.300 0.424 0.000 1.051 677 V CB -0.920 31.147 31.823 0.406 0.000 0.658 677 V HN 0.311 nan 8.190 nan 0.000 0.455 678 W N -1.455 119.830 121.300 -0.025 0.000 2.630 678 W HA 0.212 4.970 4.660 0.163 0.000 0.271 678 W C 2.193 178.609 176.519 -0.171 0.000 1.244 678 W CA -0.027 57.267 57.345 -0.084 0.000 1.353 678 W CB -0.185 29.240 29.460 -0.059 0.000 1.080 678 W HN 0.084 nan 8.180 nan 0.000 0.594 679 I N -0.094 120.472 120.570 -0.008 0.000 2.353 679 I HA -0.083 4.185 4.170 0.165 0.000 0.248 679 I C 0.626 176.566 176.117 -0.296 0.000 1.119 679 I CA 0.799 61.966 61.300 -0.222 0.000 1.417 679 I CB -1.482 36.315 38.000 -0.338 0.000 1.078 679 I HN -0.415 nan 8.210 nan 0.000 0.421 680 V N 4.083 123.728 119.914 -0.448 0.000 2.485 680 V HA 0.055 4.274 4.120 0.165 0.000 0.287 680 V C -1.893 174.033 176.094 -0.281 0.000 1.022 680 V CA -0.991 61.021 62.300 -0.479 0.000 1.067 680 V CB -0.087 31.196 31.823 -0.900 0.000 0.967 680 V HN 0.131 nan 8.190 nan 0.000 0.479 681 P HA 0.113 nan 4.420 nan 0.000 0.268 681 P C -1.859 175.320 177.300 -0.201 0.000 1.208 681 P CA -1.076 61.909 63.100 -0.191 0.000 0.777 681 P CB 0.048 31.641 31.700 -0.178 0.000 0.875 682 P HA 0.008 nan 4.420 nan 0.000 0.242 682 P C -0.038 177.153 177.300 -0.180 0.000 1.197 682 P CA 1.077 64.065 63.100 -0.186 0.000 0.765 682 P CB -0.001 31.583 31.700 -0.193 0.000 0.936 683 M N -4.765 114.694 119.600 -0.235 0.000 2.550 683 M HA 0.546 5.125 4.480 0.165 0.000 0.292 683 M C -0.284 175.909 176.300 -0.178 0.000 1.221 683 M CA -0.674 54.504 55.300 -0.204 0.000 0.873 683 M CB 2.025 34.482 32.600 -0.237 0.000 1.727 683 M HN -0.375 nan 8.290 nan 0.000 0.459 684 S N 0.623 116.268 115.700 -0.091 0.000 3.641 684 S HA -0.169 4.400 4.470 0.165 0.000 0.346 684 S C 1.107 175.679 174.600 -0.048 0.000 1.074 684 S CA 0.824 59.007 58.200 -0.028 0.000 1.026 684 S CB -1.873 61.380 63.200 0.087 0.000 0.908 684 S HN 1.213 nan 8.310 nan 0.000 0.479 685 G N 2.112 110.858 108.800 -0.090 0.000 2.599 685 G HA2 -0.330 3.728 3.960 0.165 0.000 0.219 685 G HA3 -0.330 3.728 3.960 0.165 0.000 0.219 685 G C 1.421 176.203 174.900 -0.197 0.000 1.193 685 G CA 1.578 46.637 45.100 -0.068 0.000 0.778 685 G HN 1.296 nan 8.290 nan 0.000 0.589 686 S N 0.514 115.863 115.700 -0.586 0.000 2.562 686 S HA 0.103 4.672 4.470 0.165 0.000 0.221 686 S C 2.067 176.613 174.600 -0.090 0.000 0.975 686 S CA 0.716 58.410 58.200 -0.843 0.000 0.918 686 S CB -0.317 62.068 63.200 -1.359 0.000 0.772 686 S HN 0.737 nan 8.310 nan 0.000 0.531 687 I N 0.688 121.260 120.570 0.002 0.000 3.793 687 I HA 0.242 4.511 4.170 0.165 0.000 0.315 687 I C 0.471 176.718 176.117 0.217 0.000 1.275 687 I CA -0.239 61.142 61.300 0.135 0.000 1.214 687 I CB -0.554 37.523 38.000 0.127 0.000 1.018 687 I HN 0.220 nan 8.210 nan 0.000 0.439 688 T N -1.556 113.117 114.554 0.198 0.000 2.902 688 T HA 0.463 4.912 4.350 0.165 0.000 0.283 688 T C -1.615 173.258 174.700 0.287 0.000 1.009 688 T CA -1.904 60.326 62.100 0.217 0.000 1.051 688 T CB 1.697 70.644 68.868 0.132 0.000 0.999 688 T HN -0.083 nan 8.240 nan 0.000 0.474 689 P HA -0.031 nan 4.420 nan 0.000 0.223 689 P C 1.770 179.278 177.300 0.348 0.000 1.151 689 P CA 0.676 63.973 63.100 0.328 0.000 0.787 689 P CB -0.322 31.511 31.700 0.220 0.000 0.788 690 V N -3.782 116.280 119.914 0.247 0.000 2.626 690 V HA -0.179 4.040 4.120 0.165 0.000 0.252 690 V C 2.313 178.492 176.094 0.142 0.000 1.067 690 V CA 1.082 63.493 62.300 0.184 0.000 1.081 690 V CB -2.221 29.637 31.823 0.059 0.000 0.686 690 V HN -0.111 nan 8.190 nan 0.000 0.468 691 F N 1.664 121.599 119.950 -0.025 0.000 2.161 691 F HA -0.159 4.466 4.527 0.164 0.000 0.300 691 F C 2.418 178.342 175.800 0.206 0.000 1.089 691 F CA 2.195 60.177 58.000 -0.029 0.000 1.282 691 F CB -0.201 38.670 39.000 -0.215 0.000 1.010 691 F HN 0.280 nan 8.300 nan 0.000 0.485 692 H N -1.160 118.230 119.070 0.532 0.000 2.539 692 H HA 0.113 4.768 4.556 0.165 0.000 0.269 692 H C 0.266 175.836 175.328 0.403 0.000 0.980 692 H CA 0.160 56.485 56.048 0.462 0.000 1.152 692 H CB -0.044 29.967 29.762 0.415 0.000 1.407 692 H HN 0.241 nan 8.280 nan 0.000 0.564 693 Q N 2.058 122.134 119.800 0.460 0.000 2.340 693 Q HA 0.144 4.583 4.340 0.165 0.000 0.259 693 Q C -0.572 175.660 176.000 0.387 0.000 0.964 693 Q CA -0.392 55.627 55.803 0.360 0.000 0.900 693 Q CB 0.721 29.644 28.738 0.308 0.000 1.228 693 Q HN 0.223 nan 8.270 nan 0.000 0.449 694 E N 3.501 123.873 120.200 0.287 0.000 2.413 694 E HA 0.171 4.620 4.350 0.165 0.000 0.263 694 E C -0.526 176.206 176.600 0.221 0.000 1.015 694 E CA 0.445 56.974 56.400 0.215 0.000 0.916 694 E CB 0.718 30.522 29.700 0.173 0.000 0.947 694 E HN 0.594 nan 8.360 nan 0.000 0.440 695 M N 2.629 122.366 119.600 0.229 0.000 2.457 695 M HA 0.360 4.939 4.480 0.165 0.000 0.300 695 M C -1.057 175.361 176.300 0.197 0.000 1.141 695 M CA -0.612 54.842 55.300 0.256 0.000 0.901 695 M CB 1.760 34.563 32.600 0.338 0.000 1.687 695 M HN 0.233 nan 8.290 nan 0.000 0.449 696 L N 2.121 123.479 121.223 0.225 0.000 2.295 696 L HA 0.483 4.922 4.340 0.165 0.000 0.285 696 L C -0.273 176.700 176.870 0.171 0.000 1.035 696 L CA -0.395 54.581 54.840 0.226 0.000 0.806 696 L CB 1.306 43.555 42.059 0.316 0.000 1.214 696 L HN 0.714 nan 8.230 nan 0.000 0.426 697 N N 2.964 121.746 118.700 0.137 0.000 2.419 697 N HA 0.522 5.361 4.740 0.165 0.000 0.277 697 N C -1.656 173.933 175.510 0.132 0.000 1.006 697 N CA -0.424 52.639 53.050 0.022 0.000 0.923 697 N CB 1.119 39.623 38.487 0.029 0.000 1.140 697 N HN 0.480 nan 8.380 nan 0.000 0.488 698 Y N 0.097 120.412 120.300 0.024 0.000 2.656 698 Y HA 0.478 5.127 4.550 0.165 0.000 0.334 698 Y C -1.425 174.480 175.900 0.008 0.000 1.179 698 Y CA -1.364 56.749 58.100 0.020 0.000 1.050 698 Y CB 0.832 39.317 38.460 0.042 0.000 1.308 698 Y HN 0.197 nan 8.280 nan 0.000 0.456 699 R N 2.582 123.191 120.500 0.182 0.000 2.310 699 R HA 0.635 5.074 4.340 0.165 0.000 0.324 699 R C -1.425 174.940 176.300 0.109 0.000 0.955 699 R CA -0.670 55.474 56.100 0.075 0.000 0.830 699 R CB 1.652 31.980 30.300 0.047 0.000 1.154 699 R HN 0.696 nan 8.270 nan 0.000 0.458 700 L N 1.787 123.049 121.223 0.065 0.000 2.334 700 L HA 0.533 4.972 4.340 0.165 0.000 0.272 700 L C 0.631 177.516 176.870 0.026 0.000 1.020 700 L CA -0.880 53.999 54.840 0.066 0.000 0.812 700 L CB 2.148 44.244 42.059 0.061 0.000 1.264 700 L HN 0.640 nan 8.230 nan 0.000 0.439 701 T N -1.127 113.449 114.554 0.038 0.000 2.918 701 T HA 0.585 5.034 4.350 0.165 0.000 0.286 701 T C -2.654 172.091 174.700 0.075 0.000 1.026 701 T CA -2.253 59.864 62.100 0.028 0.000 1.031 701 T CB 1.652 70.540 68.868 0.033 0.000 1.046 701 T HN 0.187 nan 8.240 nan 0.000 0.479 702 P HA 0.305 nan 4.420 nan 0.000 0.269 702 P C -0.590 176.631 177.300 -0.133 0.000 1.215 702 P CA -0.190 62.876 63.100 -0.057 0.000 0.780 702 P CB 0.496 32.150 31.700 -0.077 0.000 0.898 703 S N 0.478 116.052 115.700 -0.210 0.000 2.579 703 S HA 0.651 5.220 4.470 0.165 0.000 0.272 703 S C -1.203 173.190 174.600 -0.345 0.000 1.141 703 S CA -0.823 57.252 58.200 -0.209 0.000 0.843 703 S CB 0.805 63.962 63.200 -0.072 0.000 1.122 703 S HN 0.126 nan 8.310 nan 0.000 0.468 704 F N 1.333 121.270 119.950 -0.021 0.000 2.408 704 F HA 0.560 5.185 4.527 0.164 0.000 0.344 704 F C 0.793 176.606 175.800 0.021 0.000 1.112 704 F CA -0.271 57.732 58.000 0.005 0.000 1.096 704 F CB 1.281 40.267 39.000 -0.024 0.000 1.129 704 F HN 0.475 nan 8.300 nan 0.000 0.486 705 E N 2.591 122.921 120.200 0.217 0.000 2.266 705 E HA 0.123 4.572 4.350 0.165 0.000 0.268 705 E C -1.375 175.329 176.600 0.173 0.000 0.879 705 E CA -0.994 55.496 56.400 0.151 0.000 0.762 705 E CB 2.454 32.205 29.700 0.086 0.000 1.199 705 E HN 0.562 nan 8.360 nan 0.000 0.422 706 Y N 2.643 122.968 120.300 0.042 0.000 2.497 706 Y HA -0.011 4.639 4.550 0.167 0.000 0.334 706 Y C 0.238 176.138 175.900 -0.000 0.000 1.199 706 Y CA 0.419 58.533 58.100 0.024 0.000 1.425 706 Y CB 0.631 39.097 38.460 0.010 0.000 1.291 706 Y HN 0.359 nan 8.280 nan 0.000 0.562 707 Q N 6.602 126.039 119.800 -0.605 0.000 2.413 707 Q HA 0.600 5.039 4.340 0.165 0.000 0.276 707 Q C -2.989 172.597 176.000 -0.691 0.000 1.099 707 Q CA -2.577 52.968 55.803 -0.429 0.000 0.814 707 Q CB 2.269 30.858 28.738 -0.249 0.000 1.379 707 Q HN 0.377 nan 8.270 nan 0.000 0.436 708 P HA 0.033 nan 4.420 nan 0.000 0.271 708 P C -0.732 176.247 177.300 -0.535 0.000 1.218 708 P CA -0.104 62.787 63.100 -0.348 0.000 0.780 708 P CB 0.430 32.011 31.700 -0.199 0.000 0.901 709 D N 4.163 124.158 120.400 -0.676 0.000 2.586 709 D HA -0.053 4.686 4.640 0.165 0.000 0.234 709 D C -1.046 174.575 176.300 -1.132 0.000 1.132 709 D CA -0.558 52.749 54.000 -1.154 0.000 0.860 709 D CB 0.072 39.742 40.800 -1.882 0.000 1.159 709 D HN 0.315 nan 8.370 nan 0.000 0.490 710 P HA -0.109 nan 4.420 nan 0.000 0.223 710 P C 1.322 178.129 177.300 -0.822 0.000 1.151 710 P CA 0.771 63.308 63.100 -0.938 0.000 0.787 710 P CB -0.124 30.802 31.700 -1.291 0.000 0.788 711 W N 0.552 121.398 121.300 -0.756 0.000 2.611 711 W HA 0.037 4.793 4.660 0.160 0.000 0.251 711 W C 1.321 177.839 176.519 -0.001 0.000 1.265 711 W CA 0.277 57.462 57.345 -0.267 0.000 1.295 711 W CB -1.987 27.484 29.460 0.017 0.000 1.129 711 W HN -0.158 nan 8.180 nan 0.000 0.630 712 N N 0.768 119.361 118.700 -0.178 0.000 2.251 712 N HA -0.088 4.751 4.740 0.165 0.000 0.181 712 N C 1.533 177.025 175.510 -0.031 0.000 1.019 712 N CA 2.191 55.206 53.050 -0.060 0.000 0.862 712 N CB -0.972 37.418 38.487 -0.162 0.000 0.992 712 N HN 0.180 nan 8.380 nan 0.000 0.429 713 T N -0.037 114.448 114.554 -0.113 0.000 2.821 713 T HA -0.123 4.326 4.350 0.165 0.000 0.267 713 T C 0.750 175.460 174.700 0.017 0.000 1.046 713 T CA 0.903 62.964 62.100 -0.065 0.000 1.139 713 T CB -0.368 68.428 68.868 -0.120 0.000 0.871 713 T HN 0.285 nan 8.240 nan 0.000 0.454 714 H N 1.999 121.034 119.070 -0.060 0.000 2.803 714 H HA 0.372 5.029 4.556 0.168 0.000 0.330 714 H C -0.449 174.888 175.328 0.015 0.000 1.057 714 H CA -0.707 55.309 56.048 -0.052 0.000 1.458 714 H CB 0.387 30.120 29.762 -0.049 0.000 1.470 714 H HN 0.005 nan 8.280 nan 0.000 0.560 715 V N 3.478 123.102 119.914 -0.483 0.000 2.370 715 V HA 0.292 4.511 4.120 0.165 0.000 0.279 715 V C -0.138 175.672 176.094 -0.473 0.000 1.029 715 V CA -1.114 61.024 62.300 -0.270 0.000 0.870 715 V CB 0.208 31.937 31.823 -0.158 0.000 0.984 715 V HN 0.636 nan 8.190 nan 0.000 0.451 716 W N 0.000 121.216 121.300 -0.139 0.000 2.388 716 W HA 0.000 4.753 4.660 0.155 0.000 0.303 716 W CA 0.000 57.332 57.345 -0.022 0.000 1.226 716 W CB 0.000 29.514 29.460 0.090 0.000 1.126 716 W HN 0.000 nan 8.180 nan 0.000 0.535