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 1m00_1_B DATA FIRST_RESID 299 DATA SEQUENCE RFLKVKNWET DVVLTDTLHL KSTLETGCTE HICMGSIMLP XXXXXXXXXV DATA SEQUENCE RTKDQLFPLA KEFLDQYYSS IKRFGSKAHM DRLEEVNKEI ESTSTYQLKD DATA SEQUENCE TELIYGAKHA WRNASRCVGR IQWSKLQVFD ARDCTTAHGM FNYICNHVKY DATA SEQUENCE ATNKGNLRSA ITIFPQRTDG KHDFRVWNSQ LIRYAGYKQP DGSTLGDPAN DATA SEQUENCE VQFTEICIQQ GWKAPRGRFD VLPLLLQANG NDPELFQIPP ELVLEVPIRH DATA SEQUENCE PKFDWFKDLG LKWYGLPAVS NMLLEIGGLE FSACPFSGWY MGTEIGVRDY DATA SEQUENCE CDNSRYNILE EVAKKMDLDM RKTSSLWKDQ ALVEINIAVL YSFQSDKVTI DATA SEQUENCE VDHHSATESF IKHMENEYRC RGGCPADWVW IVPPMSGSIT PVFHQEMLNY DATA SEQUENCE RLTPSFEYQP DPWNTHVWK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 299 R HA 0.000 nan 4.340 nan 0.000 0.208 299 R C 0.000 176.458 176.300 0.263 0.000 0.893 299 R CA 0.000 56.233 56.100 0.221 0.000 0.921 299 R CB 0.000 30.396 30.300 0.160 0.000 0.687 300 F N 4.687 124.691 119.950 0.090 0.000 2.396 300 F HA 0.450 4.980 4.527 0.004 0.000 0.343 300 F C 0.268 176.131 175.800 0.105 0.000 1.104 300 F CA -0.462 57.610 58.000 0.120 0.000 1.161 300 F CB 0.971 40.009 39.000 0.064 0.000 1.146 300 F HN 0.214 nan 8.300 nan 0.000 0.522 301 L N 4.503 125.877 121.223 0.252 0.000 2.329 301 L HA 0.457 4.800 4.340 0.005 0.000 0.279 301 L C -0.205 176.749 176.870 0.139 0.000 1.014 301 L CA -1.044 53.860 54.840 0.106 0.000 0.814 301 L CB 1.483 43.481 42.059 -0.101 0.000 1.257 301 L HN 0.409 nan 8.230 nan 0.000 0.424 302 K N 2.798 123.253 120.400 0.092 0.000 2.156 302 K HA 0.573 4.896 4.320 0.005 0.000 0.271 302 K C -0.899 175.725 176.600 0.040 0.000 0.995 302 K CA -0.595 55.730 56.287 0.064 0.000 0.890 302 K CB 2.642 35.160 32.500 0.030 0.000 1.073 302 K HN 0.221 nan 8.250 nan 0.000 0.454 303 V N 2.910 122.824 119.914 -0.000 0.000 2.540 303 V HA 0.342 4.464 4.120 0.005 0.000 0.302 303 V C -0.301 175.742 176.094 -0.085 0.000 1.035 303 V CA -0.815 61.476 62.300 -0.016 0.000 0.873 303 V CB 2.067 33.868 31.823 -0.037 0.000 0.992 303 V HN 0.671 nan 8.190 nan 0.000 0.428 304 K N 4.089 124.449 120.400 -0.066 0.000 2.318 304 K HA 0.460 4.782 4.320 0.005 0.000 0.249 304 K C -0.740 175.783 176.600 -0.127 0.000 0.942 304 K CA -0.746 55.424 56.287 -0.196 0.000 0.808 304 K CB 1.648 33.888 32.500 -0.432 0.000 1.189 304 K HN 0.658 nan 8.250 nan 0.000 0.428 305 N N 3.954 122.567 118.700 -0.145 0.000 2.501 305 N HA 0.103 4.845 4.740 0.005 0.000 0.245 305 N C -0.400 175.101 175.510 -0.015 0.000 0.974 305 N CA -0.373 52.695 53.050 0.030 0.000 0.941 305 N CB 0.429 38.942 38.487 0.044 0.000 1.122 305 N HN 0.664 nan 8.380 nan 0.000 0.507 306 W N 1.953 123.329 121.300 0.125 0.000 2.848 306 W HA 0.072 4.734 4.660 0.003 0.000 0.241 306 W C 1.900 178.474 176.519 0.091 0.000 1.289 306 W CA -0.066 57.349 57.345 0.116 0.000 1.396 306 W CB 0.275 29.826 29.460 0.151 0.000 1.138 306 W HN 0.643 nan 8.180 nan 0.000 0.677 307 E N -0.406 119.925 120.200 0.219 0.000 2.389 307 E HA -0.066 4.287 4.350 0.005 0.000 0.199 307 E C 1.678 178.292 176.600 0.024 0.000 0.978 307 E CA 1.480 57.911 56.400 0.052 0.000 0.912 307 E CB 0.295 29.949 29.700 -0.077 0.000 0.907 307 E HN 0.209 nan 8.360 nan 0.000 0.494 308 T N -3.211 111.356 114.554 0.023 0.000 3.058 308 T HA 0.160 4.513 4.350 0.005 0.000 0.278 308 T C 0.180 174.854 174.700 -0.045 0.000 0.974 308 T CA 0.329 62.423 62.100 -0.008 0.000 0.893 308 T CB 0.325 69.192 68.868 -0.002 0.000 1.138 308 T HN -0.025 nan 8.240 nan 0.000 0.529 309 D N 0.387 120.736 120.400 -0.085 0.000 3.059 309 D HA -0.126 4.517 4.640 0.005 0.000 0.213 309 D C -0.036 176.176 176.300 -0.146 0.000 1.144 309 D CA 0.680 54.585 54.000 -0.158 0.000 0.975 309 D CB -1.966 38.760 40.800 -0.123 0.000 1.125 309 D HN 0.494 nan 8.370 nan 0.000 0.412 310 V N 0.760 120.609 119.914 -0.107 0.000 2.540 310 V HA 0.139 4.261 4.120 0.005 0.000 0.297 310 V C 0.935 176.948 176.094 -0.135 0.000 1.024 310 V CA 0.009 62.250 62.300 -0.099 0.000 1.105 310 V CB 1.385 33.163 31.823 -0.074 0.000 0.938 310 V HN -0.031 nan 8.190 nan 0.000 0.482 311 V N 7.040 126.876 119.914 -0.129 0.000 2.513 311 V HA 0.561 4.684 4.120 0.005 0.000 0.299 311 V C -0.051 175.967 176.094 -0.126 0.000 1.035 311 V CA -0.551 61.667 62.300 -0.137 0.000 0.889 311 V CB 1.762 33.514 31.823 -0.119 0.000 0.988 311 V HN 0.628 nan 8.190 nan 0.000 0.440 312 L N 2.795 123.919 121.223 -0.165 0.000 2.333 312 L HA 0.721 5.064 4.340 0.005 0.000 0.263 312 L C -0.265 176.589 176.870 -0.027 0.000 1.014 312 L CA -0.506 54.221 54.840 -0.188 0.000 0.820 312 L CB 2.729 44.426 42.059 -0.604 0.000 1.352 312 L HN 0.558 nan 8.230 nan 0.000 0.421 313 T N -0.398 114.251 114.554 0.158 0.000 2.807 313 T HA 0.273 4.626 4.350 0.005 0.000 0.279 313 T C -1.029 173.922 174.700 0.420 0.000 0.993 313 T CA -0.502 61.765 62.100 0.279 0.000 0.970 313 T CB 1.813 70.850 68.868 0.282 0.000 0.950 313 T HN 0.440 nan 8.240 nan 0.000 0.441 314 D N 1.928 122.543 120.400 0.358 0.000 2.344 314 D HA 0.285 4.928 4.640 0.005 0.000 0.239 314 D C 0.683 177.048 176.300 0.109 0.000 1.064 314 D CA -0.428 53.725 54.000 0.256 0.000 0.829 314 D CB 1.715 42.716 40.800 0.335 0.000 1.129 314 D HN 0.640 nan 8.370 nan 0.000 0.506 315 T N 1.057 115.536 114.554 -0.125 0.000 2.969 315 T HA 0.048 4.401 4.350 0.005 0.000 0.250 315 T C 2.094 176.527 174.700 -0.445 0.000 1.021 315 T CA -0.274 61.574 62.100 -0.420 0.000 1.003 315 T CB 0.067 68.613 68.868 -0.537 0.000 1.040 315 T HN 0.340 nan 8.240 nan 0.000 0.492 316 L N 2.507 123.568 121.223 -0.270 0.000 2.089 316 L HA -0.224 4.119 4.340 0.005 0.000 0.213 316 L C 3.028 179.654 176.870 -0.407 0.000 1.079 316 L CA 2.316 57.011 54.840 -0.241 0.000 0.758 316 L CB -0.553 41.457 42.059 -0.082 0.000 0.891 316 L HN 0.599 nan 8.230 nan 0.000 0.433 317 H N -0.671 117.981 119.070 -0.696 0.000 2.518 317 H HA -0.175 4.383 4.556 0.005 0.000 0.292 317 H C 2.009 177.020 175.328 -0.528 0.000 1.068 317 H CA 0.981 56.356 56.048 -1.121 0.000 1.275 317 H CB -0.730 28.336 29.762 -1.161 0.000 1.375 317 H HN 0.415 nan 8.280 nan 0.000 0.563 318 L N 0.521 121.153 121.223 -0.985 0.000 2.353 318 L HA -0.101 4.242 4.340 0.005 0.000 0.220 318 L C 2.134 178.803 176.870 -0.335 0.000 1.133 318 L CA 1.196 55.658 54.840 -0.630 0.000 0.798 318 L CB -0.190 41.520 42.059 -0.583 0.000 0.922 318 L HN 0.200 nan 8.230 nan 0.000 0.445 319 K N -0.780 119.446 120.400 -0.290 0.000 2.404 319 K HA 0.075 4.398 4.320 0.005 0.000 0.194 319 K C 0.897 177.440 176.600 -0.096 0.000 1.023 319 K CA -0.134 56.058 56.287 -0.159 0.000 1.094 319 K CB 0.454 32.878 32.500 -0.127 0.000 0.841 319 K HN 0.055 nan 8.250 nan 0.000 0.523 320 S N 0.456 116.086 115.700 -0.117 0.000 2.549 320 S HA 0.004 4.477 4.470 0.005 0.000 0.283 320 S C 0.960 175.554 174.600 -0.009 0.000 1.320 320 S CA 0.162 58.352 58.200 -0.018 0.000 1.058 320 S CB 1.073 64.269 63.200 -0.007 0.000 0.882 320 S HN 0.239 nan 8.310 nan 0.000 0.498 321 T N 4.365 118.930 114.554 0.018 0.000 3.075 321 T HA 0.311 4.663 4.350 0.005 0.000 0.251 321 T C 0.598 175.312 174.700 0.023 0.000 0.979 321 T CA -0.126 61.982 62.100 0.013 0.000 1.033 321 T CB -0.412 68.462 68.868 0.010 0.000 1.104 321 T HN 0.581 nan 8.240 nan 0.000 0.473 322 L N 2.209 123.450 121.223 0.030 0.000 2.473 322 L HA 0.339 4.682 4.340 0.005 0.000 0.265 322 L C 0.584 177.478 176.870 0.039 0.000 1.243 322 L CA -0.150 54.708 54.840 0.030 0.000 0.822 322 L CB 0.166 42.240 42.059 0.025 0.000 1.101 322 L HN 0.314 nan 8.230 nan 0.000 0.507 323 E N -0.798 119.424 120.200 0.035 0.000 2.314 323 E HA 0.136 4.488 4.350 0.005 0.000 0.262 323 E C 0.452 177.080 176.600 0.047 0.000 1.093 323 E CA 0.131 56.555 56.400 0.040 0.000 0.908 323 E CB 1.253 30.973 29.700 0.033 0.000 1.091 323 E HN 0.727 nan 8.360 nan 0.000 0.425 324 T N -2.268 112.317 114.554 0.051 0.000 3.023 324 T HA 0.273 4.626 4.350 0.005 0.000 0.249 324 T C 1.326 176.055 174.700 0.048 0.000 1.050 324 T CA 0.413 62.545 62.100 0.055 0.000 1.088 324 T CB 0.393 69.300 68.868 0.065 0.000 0.946 324 T HN 0.735 nan 8.240 nan 0.000 0.480 325 G N 0.365 109.191 108.800 0.043 0.000 2.218 325 G HA2 -0.191 3.771 3.960 0.005 0.000 0.216 325 G HA3 -0.191 3.771 3.960 0.005 0.000 0.216 325 G C 0.245 175.169 174.900 0.040 0.000 0.994 325 G CA -0.238 44.887 45.100 0.041 0.000 0.637 325 G HN 0.745 nan 8.290 nan 0.000 0.505 326 C N 1.245 120.569 119.300 0.040 0.000 2.325 326 C HA 0.971 5.433 4.460 0.005 0.000 0.370 326 C C 0.948 175.957 174.990 0.031 0.000 1.217 326 C CA 0.494 59.533 59.018 0.035 0.000 2.254 326 C CB 1.086 28.845 27.740 0.032 0.000 2.282 326 C HN 1.022 nan 8.230 nan 0.000 0.564 327 T N -2.017 112.553 114.554 0.027 0.000 2.778 327 T HA 0.396 4.749 4.350 0.005 0.000 0.293 327 T C 0.034 174.716 174.700 -0.029 0.000 1.144 327 T CA -0.524 61.587 62.100 0.018 0.000 1.010 327 T CB 1.072 69.976 68.868 0.059 0.000 1.325 327 T HN 0.546 nan 8.240 nan 0.000 0.515 328 E N -0.389 119.748 120.200 -0.106 0.000 2.478 328 E HA 0.006 4.359 4.350 0.005 0.000 0.198 328 E C 1.088 177.462 176.600 -0.376 0.000 1.046 328 E CA 0.694 56.950 56.400 -0.241 0.000 0.870 328 E CB -0.132 29.377 29.700 -0.318 0.000 0.818 328 E HN 0.539 nan 8.360 nan 0.000 0.527 329 H N -1.155 117.921 119.070 0.009 0.000 2.874 329 H HA 0.393 4.952 4.556 0.004 0.000 0.264 329 H C 0.095 175.427 175.328 0.007 0.000 1.007 329 H CA 0.120 56.172 56.048 0.007 0.000 1.207 329 H CB 1.270 31.037 29.762 0.008 0.000 1.487 329 H HN 0.093 nan 8.280 nan 0.000 0.505 330 I N 0.328 120.953 120.570 0.092 0.000 2.841 330 I HA 0.211 4.384 4.170 0.005 0.000 0.298 330 I C -1.303 174.835 176.117 0.036 0.000 1.304 330 I CA -0.769 60.568 61.300 0.061 0.000 1.019 330 I CB 2.548 40.587 38.000 0.066 0.000 1.282 330 I HN 0.014 nan 8.210 nan 0.000 0.432 331 C N 7.633 126.949 119.300 0.026 0.000 2.322 331 C HA 0.550 5.013 4.460 0.005 0.000 0.324 331 C C 0.689 175.697 174.990 0.029 0.000 1.284 331 C CA -0.546 58.485 59.018 0.021 0.000 1.606 331 C CB 0.737 28.481 27.740 0.007 0.000 2.251 331 C HN 0.820 nan 8.230 nan 0.000 0.502 332 M N 4.704 124.327 119.600 0.037 0.000 2.560 332 M HA 0.185 4.668 4.480 0.005 0.000 0.297 332 M C 1.803 178.138 176.300 0.059 0.000 1.201 332 M CA 0.104 55.432 55.300 0.046 0.000 0.973 332 M CB -0.056 32.571 32.600 0.045 0.000 1.401 332 M HN 1.018 nan 8.290 nan 0.000 0.497 333 G N 1.250 110.084 108.800 0.056 0.000 2.516 333 G HA2 -0.202 3.761 3.960 0.005 0.000 0.221 333 G HA3 -0.202 3.761 3.960 0.005 0.000 0.221 333 G C 1.323 176.293 174.900 0.116 0.000 1.107 333 G CA 1.428 46.575 45.100 0.077 0.000 0.747 333 G HN 0.586 nan 8.290 nan 0.000 0.567 334 S N -0.582 115.180 115.700 0.104 0.000 2.593 334 S HA 0.415 4.888 4.470 0.005 0.000 0.236 334 S C 0.405 175.082 174.600 0.129 0.000 0.991 334 S CA -0.677 57.603 58.200 0.133 0.000 0.963 334 S CB 0.240 63.499 63.200 0.099 0.000 0.865 334 S HN -0.009 nan 8.310 nan 0.000 0.488 335 I N 2.751 123.386 120.570 0.109 0.000 2.371 335 I HA 0.258 4.431 4.170 0.005 0.000 0.290 335 I C 1.652 177.837 176.117 0.114 0.000 1.028 335 I CA -0.217 61.137 61.300 0.091 0.000 1.345 335 I CB 0.570 38.607 38.000 0.062 0.000 1.407 335 I HN 0.276 nan 8.210 nan 0.000 0.501 336 M N 5.807 125.474 119.600 0.111 0.000 2.117 336 M HA -0.068 4.415 4.480 0.005 0.000 0.262 336 M C 0.412 176.707 176.300 -0.007 0.000 1.065 336 M CA 1.816 57.185 55.300 0.116 0.000 1.114 336 M CB -0.113 32.541 32.600 0.091 0.000 1.361 336 M HN 0.405 nan 8.290 nan 0.000 0.408 337 L N 1.299 122.502 121.223 -0.033 0.000 2.488 337 L HA 0.350 4.693 4.340 0.005 0.000 0.250 337 L C -1.967 174.907 176.870 0.007 0.000 1.280 337 L CA -1.379 53.427 54.840 -0.057 0.000 0.929 337 L CB 0.003 41.977 42.059 -0.141 0.000 1.200 337 L HN 0.082 nan 8.230 nan 0.000 0.495 349 R N 3.023 123.520 120.500 -0.005 0.000 2.801 349 R HA 0.508 4.851 4.340 0.005 0.000 0.273 349 R C -0.022 176.288 176.300 0.016 0.000 1.080 349 R CA 0.105 56.208 56.100 0.005 0.000 1.197 349 R CB 0.853 31.156 30.300 0.004 0.000 1.109 349 R HN 0.792 nan 8.270 nan 0.000 0.535 350 T N 1.472 116.041 114.554 0.025 0.000 2.895 350 T HA 0.189 4.542 4.350 0.005 0.000 0.283 350 T C 1.059 175.787 174.700 0.047 0.000 1.014 350 T CA -0.812 61.307 62.100 0.031 0.000 1.037 350 T CB 1.718 70.602 68.868 0.028 0.000 1.006 350 T HN 0.388 nan 8.240 nan 0.000 0.468 351 K N 1.197 121.626 120.400 0.048 0.000 2.113 351 K HA -0.211 4.112 4.320 0.005 0.000 0.208 351 K C 1.783 178.427 176.600 0.073 0.000 1.047 351 K CA 1.618 57.944 56.287 0.064 0.000 0.928 351 K CB -0.107 32.420 32.500 0.045 0.000 0.716 351 K HN 0.581 nan 8.250 nan 0.000 0.446 352 D N 1.820 122.252 120.400 0.053 0.000 2.106 352 D HA -0.221 4.422 4.640 0.005 0.000 0.191 352 D C 1.948 178.288 176.300 0.068 0.000 0.997 352 D CA 1.884 55.915 54.000 0.051 0.000 0.834 352 D CB -0.001 40.820 40.800 0.035 0.000 0.956 352 D HN 0.469 nan 8.370 nan 0.000 0.448 353 Q N -0.783 119.053 119.800 0.060 0.000 2.354 353 Q HA 0.009 4.352 4.340 0.005 0.000 0.203 353 Q C 2.325 178.368 176.000 0.071 0.000 0.933 353 Q CA 0.163 56.001 55.803 0.058 0.000 0.901 353 Q CB -0.249 28.512 28.738 0.040 0.000 1.007 353 Q HN 0.301 nan 8.270 nan 0.000 0.495 354 L N 0.689 121.966 121.223 0.091 0.000 2.005 354 L HA -0.060 4.283 4.340 0.005 0.000 0.207 354 L C 2.167 179.101 176.870 0.108 0.000 1.072 354 L CA 1.633 56.538 54.840 0.109 0.000 0.744 354 L CB -0.780 41.362 42.059 0.139 0.000 0.895 354 L HN 0.186 nan 8.230 nan 0.000 0.433 355 F N 1.632 121.591 119.950 0.016 0.000 2.154 355 F HA -0.126 4.404 4.527 0.005 0.000 0.301 355 F C -0.562 175.237 175.800 -0.002 0.000 1.087 355 F CA 1.874 59.860 58.000 -0.022 0.000 1.274 355 F CB -1.472 37.505 39.000 -0.039 0.000 1.009 355 F HN 0.216 nan 8.300 nan 0.000 0.485 356 P HA -0.183 nan 4.420 nan 0.000 0.217 356 P C 2.062 179.301 177.300 -0.102 0.000 1.150 356 P CA 1.657 64.729 63.100 -0.046 0.000 0.832 356 P CB -0.233 31.499 31.700 0.052 0.000 0.787 357 L N -0.591 120.603 121.223 -0.049 0.000 2.083 357 L HA -0.124 4.219 4.340 0.005 0.000 0.209 357 L C 2.806 179.674 176.870 -0.003 0.000 1.083 357 L CA 1.573 56.411 54.840 -0.004 0.000 0.752 357 L CB -1.199 40.875 42.059 0.026 0.000 0.899 357 L HN -0.048 nan 8.230 nan 0.000 0.433 358 A N 0.304 123.055 122.820 -0.114 0.000 1.873 358 A HA -0.238 4.084 4.320 0.005 0.000 0.215 358 A C 2.387 179.857 177.584 -0.190 0.000 1.186 358 A CA 1.873 53.833 52.037 -0.128 0.000 0.616 358 A CB -0.424 18.280 19.000 -0.495 0.000 0.823 358 A HN 0.320 nan 8.150 nan 0.000 0.442 359 K N -0.061 120.041 120.400 -0.498 0.000 2.009 359 K HA -0.237 4.086 4.320 0.005 0.000 0.210 359 K C 1.928 178.486 176.600 -0.069 0.000 1.049 359 K CA 1.916 57.990 56.287 -0.355 0.000 0.929 359 K CB -0.287 31.956 32.500 -0.428 0.000 0.714 359 K HN 0.580 nan 8.250 nan 0.000 0.440 360 E N -0.439 119.745 120.200 -0.027 0.000 2.086 360 E HA -0.248 4.104 4.350 0.005 0.000 0.200 360 E C 1.875 178.536 176.600 0.102 0.000 1.012 360 E CA 1.826 58.256 56.400 0.051 0.000 0.812 360 E CB -0.278 29.454 29.700 0.055 0.000 0.743 360 E HN 0.359 nan 8.360 nan 0.000 0.453 361 F N 1.173 121.132 119.950 0.014 0.000 2.075 361 F HA -0.165 4.365 4.527 0.004 0.000 0.297 361 F C 1.964 177.820 175.800 0.095 0.000 1.113 361 F CA 1.367 59.404 58.000 0.062 0.000 1.218 361 F CB -0.344 38.700 39.000 0.075 0.000 0.984 361 F HN -0.082 nan 8.300 nan 0.000 0.472 362 L N 0.008 121.166 121.223 -0.108 0.000 2.127 362 L HA -0.223 4.120 4.340 0.005 0.000 0.211 362 L C 2.094 178.948 176.870 -0.026 0.000 1.089 362 L CA 1.307 56.102 54.840 -0.075 0.000 0.757 362 L CB -0.853 41.290 42.059 0.140 0.000 0.899 362 L HN 0.132 nan 8.230 nan 0.000 0.434 363 D N -0.214 120.202 120.400 0.028 0.000 2.097 363 D HA -0.174 4.469 4.640 0.005 0.000 0.197 363 D C 2.327 178.638 176.300 0.019 0.000 0.984 363 D CA 1.096 55.172 54.000 0.127 0.000 0.826 363 D CB -0.130 40.846 40.800 0.294 0.000 0.973 363 D HN 0.369 nan 8.370 nan 0.000 0.460 364 Q N -0.701 119.050 119.800 -0.081 0.000 2.084 364 Q HA -0.200 4.143 4.340 0.005 0.000 0.202 364 Q C 2.059 177.855 176.000 -0.339 0.000 0.978 364 Q CA 1.171 56.890 55.803 -0.140 0.000 0.844 364 Q CB -0.268 28.430 28.738 -0.067 0.000 0.898 364 Q HN 0.371 nan 8.270 nan 0.000 0.426 365 Y N 0.112 119.968 120.300 -0.741 0.000 2.089 365 Y HA -0.302 4.251 4.550 0.004 0.000 0.282 365 Y C 1.759 177.172 175.900 -0.812 0.000 1.139 365 Y CA 1.599 59.012 58.100 -1.145 0.000 1.123 365 Y CB -0.592 37.121 38.460 -1.244 0.000 0.980 365 Y HN 0.085 nan 8.280 nan 0.000 0.493 366 Y N -0.673 119.189 120.300 -0.731 0.000 2.333 366 Y HA -0.196 4.357 4.550 0.004 0.000 0.290 366 Y C 3.048 178.685 175.900 -0.438 0.000 1.144 366 Y CA 1.730 59.396 58.100 -0.724 0.000 1.228 366 Y CB -0.577 37.307 38.460 -0.960 0.000 0.985 366 Y HN 0.245 nan 8.280 nan 0.000 0.542 367 S N -0.770 114.827 115.700 -0.172 0.000 2.387 367 S HA -0.165 4.308 4.470 0.005 0.000 0.226 367 S C 2.343 176.824 174.600 -0.198 0.000 1.026 367 S CA 1.181 59.323 58.200 -0.097 0.000 0.972 367 S CB -0.601 62.533 63.200 -0.109 0.000 0.814 367 S HN 0.563 nan 8.310 nan 0.000 0.477 368 S N 2.138 117.653 115.700 -0.309 0.000 2.399 368 S HA -0.066 4.407 4.470 0.005 0.000 0.231 368 S C 1.779 176.225 174.600 -0.257 0.000 1.022 368 S CA 1.151 59.212 58.200 -0.232 0.000 0.983 368 S CB -0.974 62.097 63.200 -0.215 0.000 0.803 368 S HN 0.805 nan 8.310 nan 0.000 0.480 369 I N -3.209 117.096 120.570 -0.442 0.000 3.793 369 I HA 0.359 4.531 4.170 0.005 0.000 0.315 369 I C -0.154 175.838 176.117 -0.209 0.000 1.275 369 I CA -0.273 60.813 61.300 -0.358 0.000 1.214 369 I CB -0.154 37.507 38.000 -0.564 0.000 1.018 369 I HN -0.082 nan 8.210 nan 0.000 0.439 370 K N 2.255 122.558 120.400 -0.161 0.000 3.200 370 K HA -0.108 4.215 4.320 0.005 0.000 0.272 370 K C -0.155 176.432 176.600 -0.021 0.000 1.150 370 K CA 0.379 56.626 56.287 -0.067 0.000 0.801 370 K CB -1.637 30.831 32.500 -0.052 0.000 1.269 370 K HN 0.542 nan 8.250 nan 0.000 0.500 371 R N -0.268 120.234 120.500 0.003 0.000 2.642 371 R HA 0.181 4.523 4.340 0.005 0.000 0.435 371 R C 0.068 176.468 176.300 0.166 0.000 1.046 371 R CA -0.457 55.700 56.100 0.096 0.000 1.103 371 R CB 0.014 30.404 30.300 0.149 0.000 1.425 371 R HN 0.146 nan 8.270 nan 0.000 0.586 372 F N 1.154 121.108 119.950 0.006 0.000 2.538 372 F HA 0.280 4.810 4.527 0.005 0.000 0.371 372 F C 1.445 177.338 175.800 0.155 0.000 1.087 372 F CA 1.909 59.953 58.000 0.073 0.000 1.250 372 F CB 0.745 39.748 39.000 0.005 0.000 1.110 372 F HN 0.514 nan 8.300 nan 0.000 0.570 373 G N 2.895 111.607 108.800 -0.147 0.000 2.253 373 G HA2 -0.311 3.651 3.960 0.005 0.000 0.251 373 G HA3 -0.311 3.651 3.960 0.005 0.000 0.251 373 G C 0.449 175.278 174.900 -0.118 0.000 0.998 373 G CA 0.264 45.255 45.100 -0.182 0.000 0.621 373 G HN 1.205 nan 8.290 nan 0.000 0.524 374 S N -0.065 115.613 115.700 -0.037 0.000 2.592 374 S HA 0.354 4.827 4.470 0.005 0.000 0.256 374 S C 1.351 175.886 174.600 -0.109 0.000 1.369 374 S CA 0.950 59.128 58.200 -0.037 0.000 0.984 374 S CB 1.345 64.558 63.200 0.022 0.000 0.919 374 S HN 0.553 nan 8.310 nan 0.000 0.576 375 K N 0.328 120.682 120.400 -0.077 0.000 2.116 375 K HA 0.014 4.336 4.320 0.005 0.000 0.203 375 K C 2.322 178.860 176.600 -0.104 0.000 1.052 375 K CA 0.925 57.156 56.287 -0.094 0.000 0.952 375 K CB -0.810 31.657 32.500 -0.055 0.000 0.729 375 K HN 0.742 nan 8.250 nan 0.000 0.446 376 A N 0.910 123.696 122.820 -0.057 0.000 1.908 376 A HA -0.241 4.081 4.320 0.005 0.000 0.218 376 A C 2.005 179.452 177.584 -0.230 0.000 1.181 376 A CA 1.990 54.012 52.037 -0.025 0.000 0.627 376 A CB -0.948 18.124 19.000 0.120 0.000 0.818 376 A HN 0.527 nan 8.150 nan 0.000 0.445 377 H N -0.600 118.081 119.070 -0.648 0.000 2.321 377 H HA -0.049 4.510 4.556 0.005 0.000 0.300 377 H C 1.911 176.848 175.328 -0.652 0.000 1.087 377 H CA 2.097 57.389 56.048 -1.260 0.000 1.319 377 H CB -0.268 28.877 29.762 -1.029 0.000 1.379 377 H HN 0.287 nan 8.280 nan 0.000 0.501 378 M N 0.446 119.751 119.600 -0.492 0.000 2.132 378 M HA -0.116 4.366 4.480 0.005 0.000 0.263 378 M C 1.702 177.856 176.300 -0.243 0.000 1.065 378 M CA 1.293 56.340 55.300 -0.421 0.000 1.122 378 M CB -0.753 31.659 32.600 -0.312 0.000 1.365 378 M HN 0.268 nan 8.290 nan 0.000 0.411 379 D N -0.175 120.122 120.400 -0.172 0.000 2.092 379 D HA -0.175 4.467 4.640 0.005 0.000 0.193 379 D C 2.048 178.311 176.300 -0.060 0.000 0.994 379 D CA 1.260 55.205 54.000 -0.092 0.000 0.828 379 D CB -0.360 40.408 40.800 -0.054 0.000 0.963 379 D HN 0.127 nan 8.370 nan 0.000 0.450 380 R N 0.761 121.226 120.500 -0.058 0.000 2.103 380 R HA -0.080 4.263 4.340 0.005 0.000 0.242 380 R C 2.321 178.631 176.300 0.017 0.000 1.142 380 R CA 1.031 57.144 56.100 0.022 0.000 0.960 380 R CB -0.867 29.494 30.300 0.101 0.000 0.858 380 R HN 0.222 nan 8.270 nan 0.000 0.439 381 L N -0.015 121.184 121.223 -0.040 0.000 2.046 381 L HA -0.151 4.192 4.340 0.005 0.000 0.208 381 L C 2.602 179.518 176.870 0.076 0.000 1.077 381 L CA 2.015 56.865 54.840 0.017 0.000 0.747 381 L CB -0.528 41.489 42.059 -0.071 0.000 0.896 381 L HN 0.425 nan 8.230 nan 0.000 0.432 382 E N 0.158 120.352 120.200 -0.010 0.000 2.106 382 E HA -0.273 4.079 4.350 0.005 0.000 0.192 382 E C 2.058 178.655 176.600 -0.005 0.000 0.984 382 E CA 1.165 57.550 56.400 -0.026 0.000 0.806 382 E CB 0.068 29.733 29.700 -0.057 0.000 0.750 382 E HN 0.444 nan 8.360 nan 0.000 0.458 383 E N 0.008 120.214 120.200 0.010 0.000 2.038 383 E HA -0.188 4.165 4.350 0.005 0.000 0.195 383 E C 2.134 178.761 176.600 0.044 0.000 1.000 383 E CA 1.591 58.007 56.400 0.027 0.000 0.803 383 E CB 0.086 29.811 29.700 0.043 0.000 0.750 383 E HN 0.169 nan 8.360 nan 0.000 0.448 384 V N 1.583 121.525 119.914 0.047 0.000 2.261 384 V HA -0.298 3.825 4.120 0.005 0.000 0.246 384 V C 2.367 178.496 176.094 0.057 0.000 1.047 384 V CA 2.151 64.447 62.300 -0.005 0.000 1.015 384 V CB -0.951 30.759 31.823 -0.187 0.000 0.642 384 V HN 0.404 nan 8.190 nan 0.000 0.446 385 N N 0.469 119.272 118.700 0.172 0.000 2.036 385 N HA -0.247 4.496 4.740 0.005 0.000 0.195 385 N C 1.801 177.271 175.510 -0.067 0.000 1.037 385 N CA 2.049 55.104 53.050 0.009 0.000 0.855 385 N CB -0.263 38.033 38.487 -0.317 0.000 1.033 385 N HN 0.431 nan 8.380 nan 0.000 0.423 386 K N 0.036 120.408 120.400 -0.048 0.000 2.063 386 K HA -0.185 4.138 4.320 0.005 0.000 0.208 386 K C 2.043 178.644 176.600 0.002 0.000 1.048 386 K CA 1.450 57.715 56.287 -0.037 0.000 0.928 386 K CB -0.216 32.269 32.500 -0.025 0.000 0.713 386 K HN 0.400 nan 8.250 nan 0.000 0.442 387 E N 0.904 121.126 120.200 0.037 0.000 2.085 387 E HA -0.196 4.157 4.350 0.005 0.000 0.194 387 E C 1.952 178.603 176.600 0.085 0.000 0.994 387 E CA 1.044 57.487 56.400 0.072 0.000 0.801 387 E CB 0.010 29.782 29.700 0.119 0.000 0.743 387 E HN 0.253 nan 8.360 nan 0.000 0.453 388 I N 0.636 121.263 120.570 0.095 0.000 2.179 388 I HA -0.253 3.920 4.170 0.005 0.000 0.242 388 I C 2.597 178.748 176.117 0.057 0.000 1.088 388 I CA 1.424 62.791 61.300 0.112 0.000 1.357 388 I CB -0.292 37.795 38.000 0.147 0.000 1.051 388 I HN 0.196 nan 8.210 nan 0.000 0.409 389 E N 0.322 120.530 120.200 0.013 0.000 2.204 389 E HA -0.235 4.118 4.350 0.005 0.000 0.195 389 E C 2.190 178.791 176.600 0.002 0.000 0.990 389 E CA 1.356 57.750 56.400 -0.010 0.000 0.821 389 E CB 0.057 29.727 29.700 -0.050 0.000 0.750 389 E HN 0.309 nan 8.360 nan 0.000 0.477 390 S N -1.298 114.409 115.700 0.011 0.000 2.446 390 S HA -0.046 4.427 4.470 0.005 0.000 0.225 390 S C 1.727 176.341 174.600 0.022 0.000 1.016 390 S CA 1.423 59.631 58.200 0.014 0.000 0.943 390 S CB 0.087 63.297 63.200 0.016 0.000 0.786 390 S HN 0.476 nan 8.310 nan 0.000 0.508 391 T N -4.158 110.418 114.554 0.036 0.000 3.080 391 T HA 0.389 4.741 4.350 0.005 0.000 0.280 391 T C 0.664 175.387 174.700 0.038 0.000 0.926 391 T CA 0.730 62.851 62.100 0.035 0.000 0.883 391 T CB 0.102 68.996 68.868 0.043 0.000 1.194 391 T HN 0.183 nan 8.240 nan 0.000 0.541 392 S N -0.449 115.282 115.700 0.052 0.000 2.765 392 S HA -0.136 4.337 4.470 0.005 0.000 0.266 392 S C 0.245 174.894 174.600 0.083 0.000 1.302 392 S CA 1.504 59.738 58.200 0.056 0.000 1.274 392 S CB -1.690 61.529 63.200 0.032 0.000 1.559 392 S HN 1.044 nan 8.310 nan 0.000 0.658 393 T N -0.936 113.682 114.554 0.107 0.000 2.626 393 T HA 0.715 5.067 4.350 0.005 0.000 0.299 393 T C -2.118 172.739 174.700 0.262 0.000 1.181 393 T CA 0.097 62.282 62.100 0.142 0.000 1.053 393 T CB 1.541 70.419 68.868 0.017 0.000 1.566 393 T HN 0.797 nan 8.240 nan 0.000 0.486 394 Y N -0.546 119.760 120.300 0.010 0.000 2.641 394 Y HA 0.741 5.294 4.550 0.004 0.000 0.333 394 Y C -1.605 174.309 175.900 0.023 0.000 1.174 394 Y CA -1.245 56.873 58.100 0.030 0.000 1.057 394 Y CB 0.909 39.405 38.460 0.059 0.000 1.322 394 Y HN 0.370 nan 8.280 nan 0.000 0.457 395 Q N 2.890 122.731 119.800 0.068 0.000 2.282 395 Q HA 0.496 4.839 4.340 0.005 0.000 0.260 395 Q C -0.802 175.239 176.000 0.068 0.000 0.964 395 Q CA -0.768 55.025 55.803 -0.017 0.000 0.880 395 Q CB 2.659 31.420 28.738 0.037 0.000 1.286 395 Q HN 0.817 nan 8.270 nan 0.000 0.445 396 L N 2.098 123.322 121.223 0.002 0.000 2.395 396 L HA 0.269 4.612 4.340 0.005 0.000 0.269 396 L C 0.881 177.783 176.870 0.054 0.000 1.133 396 L CA -0.454 54.429 54.840 0.072 0.000 0.812 396 L CB 0.400 42.472 42.059 0.020 0.000 1.125 396 L HN 0.243 nan 8.230 nan 0.000 0.452 397 K N 1.325 121.758 120.400 0.054 0.000 2.138 397 K HA 0.065 4.388 4.320 0.005 0.000 0.251 397 K C 0.265 176.852 176.600 -0.021 0.000 1.015 397 K CA -0.575 55.724 56.287 0.021 0.000 0.917 397 K CB 0.741 33.251 32.500 0.017 0.000 1.021 397 K HN 0.461 nan 8.250 nan 0.000 0.485 398 D N 0.887 121.275 120.400 -0.020 0.000 2.123 398 D HA -0.161 4.481 4.640 0.005 0.000 0.196 398 D C 1.817 178.091 176.300 -0.044 0.000 0.992 398 D CA 2.101 56.078 54.000 -0.038 0.000 0.833 398 D CB -0.380 40.404 40.800 -0.025 0.000 0.954 398 D HN 0.740 nan 8.370 nan 0.000 0.455 399 T N -0.918 113.613 114.554 -0.039 0.000 2.720 399 T HA -0.167 4.186 4.350 0.005 0.000 0.268 399 T C 1.756 176.382 174.700 -0.122 0.000 1.037 399 T CA 1.251 63.333 62.100 -0.029 0.000 1.144 399 T CB -0.422 68.457 68.868 0.018 0.000 0.864 399 T HN 0.253 nan 8.240 nan 0.000 0.444 400 E N 0.832 120.869 120.200 -0.271 0.000 2.106 400 E HA 0.043 4.396 4.350 0.005 0.000 0.192 400 E C 2.114 178.758 176.600 0.074 0.000 0.984 400 E CA 0.769 57.008 56.400 -0.269 0.000 0.806 400 E CB -0.280 29.334 29.700 -0.144 0.000 0.750 400 E HN 0.334 nan 8.360 nan 0.000 0.458 401 L N 1.096 122.303 121.223 -0.027 0.000 2.027 401 L HA -0.141 4.201 4.340 0.005 0.000 0.206 401 L C 2.077 178.907 176.870 -0.066 0.000 1.074 401 L CA 1.478 56.255 54.840 -0.105 0.000 0.745 401 L CB -0.132 41.822 42.059 -0.176 0.000 0.898 401 L HN 0.091 nan 8.230 nan 0.000 0.433 402 I N -1.708 118.852 120.570 -0.015 0.000 2.179 402 I HA -0.338 3.835 4.170 0.005 0.000 0.242 402 I C 2.389 178.579 176.117 0.121 0.000 1.088 402 I CA 1.677 62.986 61.300 0.015 0.000 1.357 402 I CB -0.519 37.493 38.000 0.021 0.000 1.051 402 I HN 0.345 nan 8.210 nan 0.000 0.409 403 Y N 1.805 122.170 120.300 0.108 0.000 2.128 403 Y HA -0.225 4.328 4.550 0.005 0.000 0.284 403 Y C 2.415 178.508 175.900 0.322 0.000 1.154 403 Y CA 1.743 59.999 58.100 0.260 0.000 1.149 403 Y CB -0.885 37.715 38.460 0.234 0.000 0.976 403 Y HN 0.089 nan 8.280 nan 0.000 0.505 404 G N -0.163 108.782 108.800 0.241 0.000 2.446 404 G HA2 -0.293 3.669 3.960 0.005 0.000 0.217 404 G HA3 -0.293 3.669 3.960 0.005 0.000 0.217 404 G C 1.834 176.678 174.900 -0.095 0.000 1.168 404 G CA 1.223 46.369 45.100 0.077 0.000 0.771 404 G HN 0.644 nan 8.290 nan 0.000 0.551 405 A N 0.827 123.586 122.820 -0.101 0.000 1.883 405 A HA -0.046 4.277 4.320 0.005 0.000 0.217 405 A C 2.310 179.903 177.584 0.016 0.000 1.186 405 A CA 2.070 54.045 52.037 -0.104 0.000 0.624 405 A CB -0.411 18.540 19.000 -0.082 0.000 0.822 405 A HN 0.385 nan 8.150 nan 0.000 0.444 406 K N -1.518 118.929 120.400 0.078 0.000 2.097 406 K HA -0.169 4.154 4.320 0.005 0.000 0.206 406 K C 1.873 178.482 176.600 0.014 0.000 1.049 406 K CA 1.730 58.133 56.287 0.193 0.000 0.933 406 K CB -0.268 32.371 32.500 0.232 0.000 0.717 406 K HN 0.676 nan 8.250 nan 0.000 0.442 407 H N -0.508 118.460 119.070 -0.169 0.000 2.512 407 H HA 0.101 4.660 4.556 0.004 0.000 0.279 407 H C 1.799 176.970 175.328 -0.262 0.000 0.999 407 H CA 0.925 56.772 56.048 -0.336 0.000 1.283 407 H CB 0.159 29.633 29.762 -0.480 0.000 1.421 407 H HN 0.227 nan 8.280 nan 0.000 0.554 408 A N 0.301 123.002 122.820 -0.199 0.000 1.930 408 A HA -0.183 4.140 4.320 0.005 0.000 0.217 408 A C 1.960 179.492 177.584 -0.088 0.000 1.175 408 A CA 1.271 53.072 52.037 -0.393 0.000 0.627 408 A CB -0.814 17.546 19.000 -1.066 0.000 0.815 408 A HN 0.590 nan 8.150 nan 0.000 0.443 409 W N 0.958 122.198 121.300 -0.099 0.000 2.381 409 W HA -0.082 4.581 4.660 0.004 0.000 0.301 409 W C 2.284 178.729 176.519 -0.124 0.000 1.205 409 W CA 1.380 58.728 57.345 0.005 0.000 1.285 409 W CB -0.636 28.838 29.460 0.023 0.000 1.133 409 W HN 0.348 nan 8.180 nan 0.000 0.521 410 R N 0.278 120.646 120.500 -0.221 0.000 2.127 410 R HA -0.171 4.172 4.340 0.005 0.000 0.238 410 R C 1.429 177.522 176.300 -0.345 0.000 1.134 410 R CA 1.730 57.452 56.100 -0.629 0.000 0.975 410 R CB -0.424 29.082 30.300 -1.323 0.000 0.865 410 R HN 0.083 nan 8.270 nan 0.000 0.447 411 N N 0.077 118.651 118.700 -0.210 0.000 2.336 411 N HA 0.036 4.778 4.740 0.005 0.000 0.189 411 N C -0.469 174.993 175.510 -0.081 0.000 1.113 411 N CA 0.480 53.444 53.050 -0.144 0.000 0.858 411 N CB 0.715 39.128 38.487 -0.123 0.000 0.970 411 N HN 0.124 nan 8.380 nan 0.000 0.471 412 A N 1.151 123.971 122.820 -0.000 0.000 2.545 412 A HA 0.168 4.491 4.320 0.005 0.000 0.297 412 A C 1.412 178.992 177.584 -0.007 0.000 1.340 412 A CA -0.222 51.829 52.037 0.023 0.000 1.016 412 A CB -0.242 18.836 19.000 0.131 0.000 1.122 412 A HN 0.272 nan 8.150 nan 0.000 0.537 413 S N 2.633 118.294 115.700 -0.066 0.000 2.469 413 S HA -0.148 4.325 4.470 0.005 0.000 0.238 413 S C 1.423 175.995 174.600 -0.047 0.000 0.998 413 S CA 0.997 59.164 58.200 -0.055 0.000 0.957 413 S CB -0.200 62.938 63.200 -0.103 0.000 0.764 413 S HN 0.756 nan 8.310 nan 0.000 0.514 414 R N -0.285 120.154 120.500 -0.101 0.000 2.310 414 R HA 0.257 4.599 4.340 0.005 0.000 0.202 414 R C 0.054 176.374 176.300 0.033 0.000 0.933 414 R CA -0.012 56.042 56.100 -0.077 0.000 1.054 414 R CB -0.188 29.852 30.300 -0.434 0.000 0.985 414 R HN 0.424 nan 8.270 nan 0.000 0.489 415 C N 0.455 119.759 119.300 0.006 0.000 2.255 415 C HA 0.241 4.703 4.460 0.005 0.000 0.326 415 C C 1.853 176.794 174.990 -0.082 0.000 1.258 415 C CA -0.695 58.347 59.018 0.040 0.000 1.676 415 C CB 0.718 28.553 27.740 0.158 0.000 2.314 415 C HN 0.269 nan 8.230 nan 0.000 0.509 416 V N 5.860 125.679 119.914 -0.158 0.000 3.306 416 V HA 0.186 4.309 4.120 0.005 0.000 0.264 416 V C 1.818 177.922 176.094 0.017 0.000 1.149 416 V CA 2.182 64.279 62.300 -0.339 0.000 1.143 416 V CB -0.116 31.550 31.823 -0.262 0.000 0.767 416 V HN 1.076 nan 8.190 nan 0.000 0.476 417 G N -0.733 108.117 108.800 0.084 0.000 3.314 417 G HA2 0.032 3.994 3.960 0.005 0.000 0.238 417 G HA3 0.032 3.994 3.960 0.005 0.000 0.238 417 G C 1.271 176.216 174.900 0.075 0.000 1.184 417 G CA -0.309 44.858 45.100 0.111 0.000 0.806 417 G HN 0.430 nan 8.290 nan 0.000 0.536 418 R N -0.217 120.279 120.500 -0.006 0.000 2.293 418 R HA 0.080 4.423 4.340 0.005 0.000 0.219 418 R C 2.107 177.942 176.300 -0.776 0.000 1.091 418 R CA 0.279 56.118 56.100 -0.436 0.000 1.004 418 R CB -0.195 29.939 30.300 -0.276 0.000 0.865 418 R HN 0.469 nan 8.270 nan 0.000 0.469 419 I N 1.053 121.263 120.570 -0.601 0.000 2.423 419 I HA -0.289 3.884 4.170 0.005 0.000 0.254 419 I C 1.336 177.282 176.117 -0.284 0.000 1.151 419 I CA 1.434 62.491 61.300 -0.405 0.000 1.421 419 I CB 0.131 38.104 38.000 -0.046 0.000 1.079 419 I HN 0.214 nan 8.210 nan 0.000 0.431 420 Q N 0.610 120.213 119.800 -0.328 0.000 2.403 420 Q HA -0.116 4.227 4.340 0.005 0.000 0.203 420 Q C 1.609 177.133 176.000 -0.793 0.000 0.932 420 Q CA 0.492 56.096 55.803 -0.332 0.000 0.945 420 Q CB -0.217 28.489 28.738 -0.053 0.000 1.045 420 Q HN 0.804 nan 8.270 nan 0.000 0.511 421 W N 1.256 121.785 121.300 -1.285 0.000 2.325 421 W HA -0.229 4.434 4.660 0.004 0.000 0.299 421 W C 1.320 177.463 176.519 -0.627 0.000 1.215 421 W CA 1.591 58.008 57.345 -1.547 0.000 1.244 421 W CB -1.176 27.580 29.460 -1.173 0.000 1.140 421 W HN 0.166 nan 8.180 nan 0.000 0.523 422 S N 0.884 115.722 115.700 -1.437 0.000 2.561 422 S HA 0.015 4.487 4.470 0.005 0.000 0.225 422 S C 0.429 174.751 174.600 -0.463 0.000 0.977 422 S CA 0.388 57.882 58.200 -1.176 0.000 0.926 422 S CB -0.319 62.026 63.200 -1.425 0.000 0.769 422 S HN 0.017 nan 8.310 nan 0.000 0.533 423 K N 1.682 121.913 120.400 -0.282 0.000 2.300 423 K HA 0.612 4.935 4.320 0.005 0.000 0.264 423 K C -1.230 175.462 176.600 0.153 0.000 1.083 423 K CA -0.275 55.984 56.287 -0.047 0.000 0.958 423 K CB 1.090 33.600 32.500 0.017 0.000 1.318 423 K HN 0.296 nan 8.250 nan 0.000 0.448 424 L N 1.898 123.191 121.223 0.116 0.000 2.516 424 L HA 0.362 4.704 4.340 0.005 0.000 0.267 424 L C -1.469 175.386 176.870 -0.026 0.000 0.957 424 L CA -0.562 54.370 54.840 0.152 0.000 0.860 424 L CB 2.039 44.262 42.059 0.273 0.000 1.265 424 L HN 0.402 nan 8.230 nan 0.000 0.403 425 Q N 3.250 122.988 119.800 -0.104 0.000 2.295 425 Q HA 0.564 4.907 4.340 0.005 0.000 0.259 425 Q C -1.545 174.110 176.000 -0.576 0.000 0.976 425 Q CA -0.088 55.488 55.803 -0.379 0.000 0.923 425 Q CB 1.280 29.728 28.738 -0.484 0.000 1.185 425 Q HN 0.540 nan 8.270 nan 0.000 0.410 426 V N 6.065 125.640 119.914 -0.565 0.000 2.370 426 V HA 0.404 4.527 4.120 0.005 0.000 0.283 426 V C -0.738 174.984 176.094 -0.620 0.000 1.023 426 V CA -0.553 61.462 62.300 -0.475 0.000 0.857 426 V CB 0.504 32.172 31.823 -0.258 0.000 0.985 426 V HN 0.649 nan 8.190 nan 0.000 0.443 427 F N 2.748 122.555 119.950 -0.239 0.000 2.361 427 F HA 0.357 4.887 4.527 0.005 0.000 0.364 427 F C 0.507 176.134 175.800 -0.289 0.000 1.120 427 F CA -1.118 56.740 58.000 -0.235 0.000 1.102 427 F CB 1.002 39.869 39.000 -0.223 0.000 1.183 427 F HN 0.440 nan 8.300 nan 0.000 0.476 428 D N 3.357 123.710 120.400 -0.078 0.000 2.374 428 D HA 0.308 4.951 4.640 0.005 0.000 0.240 428 D C 0.271 176.404 176.300 -0.278 0.000 1.229 428 D CA 0.141 54.031 54.000 -0.184 0.000 0.895 428 D CB 1.034 41.766 40.800 -0.114 0.000 1.046 428 D HN 0.599 nan 8.370 nan 0.000 0.498 429 A N 4.627 127.112 122.820 -0.559 0.000 2.610 429 A HA 0.152 4.475 4.320 0.005 0.000 0.286 429 A C 1.642 178.951 177.584 -0.459 0.000 1.306 429 A CA -0.391 51.073 52.037 -0.954 0.000 0.942 429 A CB -0.028 17.907 19.000 -1.775 0.000 1.112 429 A HN 0.548 nan 8.150 nan 0.000 0.527 430 R N 0.567 120.914 120.500 -0.254 0.000 2.328 430 R HA -0.085 4.257 4.340 0.005 0.000 0.207 430 R C 0.677 176.932 176.300 -0.075 0.000 1.056 430 R CA 1.198 57.215 56.100 -0.139 0.000 1.016 430 R CB 0.044 30.304 30.300 -0.067 0.000 0.872 430 R HN 0.671 nan 8.270 nan 0.000 0.471 431 D N -0.750 119.638 120.400 -0.019 0.000 2.339 431 D HA -0.052 4.591 4.640 0.005 0.000 0.217 431 D C 0.240 176.625 176.300 0.141 0.000 1.050 431 D CA -0.271 53.769 54.000 0.068 0.000 0.856 431 D CB -0.484 40.378 40.800 0.104 0.000 0.922 431 D HN -0.008 nan 8.370 nan 0.000 0.518 432 C N 1.309 120.694 119.300 0.142 0.000 2.601 432 C HA 0.496 4.959 4.460 0.005 0.000 0.409 432 C C 1.829 177.005 174.990 0.310 0.000 1.293 432 C CA 0.653 59.848 59.018 0.295 0.000 2.101 432 C CB 0.163 28.142 27.740 0.397 0.000 2.639 432 C HN 0.546 nan 8.230 nan 0.000 0.592 433 T N 0.268 115.035 114.554 0.355 0.000 2.969 433 T HA 0.251 4.604 4.350 0.005 0.000 0.258 433 T C 0.371 175.245 174.700 0.290 0.000 0.962 433 T CA 0.615 62.943 62.100 0.380 0.000 0.903 433 T CB -0.153 68.858 68.868 0.237 0.000 1.177 433 T HN 0.863 nan 8.240 nan 0.000 0.511 434 T N -1.561 113.143 114.554 0.249 0.000 2.907 434 T HA 0.823 5.175 4.350 0.005 0.000 0.290 434 T C 1.476 176.260 174.700 0.140 0.000 1.066 434 T CA -0.242 61.955 62.100 0.163 0.000 1.012 434 T CB 1.534 70.510 68.868 0.181 0.000 1.184 434 T HN 0.091 nan 8.240 nan 0.000 0.522 435 A N 0.197 123.082 122.820 0.108 0.000 1.902 435 A HA -0.074 4.249 4.320 0.005 0.000 0.217 435 A C 2.019 179.567 177.584 -0.059 0.000 1.181 435 A CA 1.957 54.034 52.037 0.066 0.000 0.623 435 A CB -1.580 17.538 19.000 0.196 0.000 0.818 435 A HN 1.019 nan 8.150 nan 0.000 0.443 436 H N -0.708 118.402 119.070 0.067 0.000 2.387 436 H HA -0.050 4.509 4.556 0.005 0.000 0.299 436 H C 2.338 177.656 175.328 -0.015 0.000 1.099 436 H CA 1.611 57.630 56.048 -0.048 0.000 1.315 436 H CB -0.287 29.558 29.762 0.138 0.000 1.380 436 H HN 0.498 nan 8.280 nan 0.000 0.513 437 G N -0.138 108.779 108.800 0.194 0.000 2.418 437 G HA2 -0.251 3.711 3.960 0.005 0.000 0.217 437 G HA3 -0.251 3.711 3.960 0.005 0.000 0.217 437 G C 1.611 176.669 174.900 0.264 0.000 1.158 437 G CA 0.945 46.173 45.100 0.214 0.000 0.771 437 G HN 0.297 nan 8.290 nan 0.000 0.545 438 M N -0.509 119.177 119.600 0.143 0.000 2.117 438 M HA 0.072 4.555 4.480 0.005 0.000 0.262 438 M C 2.297 178.654 176.300 0.094 0.000 1.065 438 M CA 1.162 56.496 55.300 0.057 0.000 1.114 438 M CB -0.406 32.007 32.600 -0.312 0.000 1.361 438 M HN 0.296 nan 8.290 nan 0.000 0.408 439 F N 1.334 121.085 119.950 -0.331 0.000 2.095 439 F HA -0.319 4.211 4.527 0.004 0.000 0.298 439 F C 2.097 177.791 175.800 -0.175 0.000 1.104 439 F CA 2.042 59.778 58.000 -0.441 0.000 1.232 439 F CB -0.234 38.105 39.000 -1.101 0.000 0.987 439 F HN 0.172 nan 8.300 nan 0.000 0.475 440 N N -0.566 117.980 118.700 -0.256 0.000 2.084 440 N HA -0.250 4.493 4.740 0.005 0.000 0.190 440 N C 1.801 177.152 175.510 -0.265 0.000 1.030 440 N CA 1.987 54.832 53.050 -0.341 0.000 0.849 440 N CB -0.682 37.682 38.487 -0.206 0.000 1.012 440 N HN 0.474 nan 8.380 nan 0.000 0.423 441 Y N 0.343 120.603 120.300 -0.067 0.000 2.165 441 Y HA -0.087 4.465 4.550 0.005 0.000 0.286 441 Y C 2.104 177.961 175.900 -0.072 0.000 1.155 441 Y CA 1.152 59.227 58.100 -0.041 0.000 1.164 441 Y CB -0.084 38.461 38.460 0.142 0.000 0.978 441 Y HN 0.129 nan 8.280 nan 0.000 0.513 442 I N -1.597 119.063 120.570 0.149 0.000 2.252 442 I HA -0.334 3.838 4.170 0.005 0.000 0.245 442 I C 2.250 178.304 176.117 -0.106 0.000 1.102 442 I CA 0.796 62.124 61.300 0.046 0.000 1.385 442 I CB -0.490 37.545 38.000 0.059 0.000 1.064 442 I HN 0.302 nan 8.210 nan 0.000 0.414 443 C N 0.902 120.020 119.300 -0.302 0.000 2.425 443 C HA -0.126 4.336 4.460 0.005 0.000 0.277 443 C C 2.574 177.458 174.990 -0.177 0.000 1.280 443 C CA 0.807 59.640 59.018 -0.307 0.000 1.744 443 C CB -1.405 26.026 27.740 -0.515 0.000 1.989 443 C HN 0.553 nan 8.230 nan 0.000 0.491 444 N N -0.204 118.377 118.700 -0.199 0.000 2.244 444 N HA -0.116 4.627 4.740 0.005 0.000 0.183 444 N C 1.434 176.843 175.510 -0.168 0.000 1.016 444 N CA 1.162 54.088 53.050 -0.206 0.000 0.866 444 N CB -0.743 37.554 38.487 -0.318 0.000 0.980 444 N HN 0.767 nan 8.380 nan 0.000 0.430 445 H N 0.340 119.264 119.070 -0.242 0.000 2.299 445 H HA 0.012 4.571 4.556 0.004 0.000 0.302 445 H C 1.797 177.146 175.328 0.034 0.000 1.078 445 H CA 1.287 57.263 56.048 -0.121 0.000 1.323 445 H CB 0.178 29.920 29.762 -0.034 0.000 1.381 445 H HN -0.128 nan 8.280 nan 0.000 0.498 446 V N 1.145 121.175 119.914 0.193 0.000 2.332 446 V HA -0.272 3.851 4.120 0.005 0.000 0.248 446 V C 2.490 178.654 176.094 0.117 0.000 1.055 446 V CA 2.277 64.651 62.300 0.123 0.000 1.038 446 V CB -0.521 31.302 31.823 0.000 0.000 0.651 446 V HN 0.413 nan 8.190 nan 0.000 0.450 447 K N -1.037 119.406 120.400 0.072 0.000 2.025 447 K HA -0.208 4.115 4.320 0.005 0.000 0.207 447 K C 2.279 178.929 176.600 0.084 0.000 1.049 447 K CA 1.720 58.038 56.287 0.051 0.000 0.933 447 K CB -0.326 32.182 32.500 0.012 0.000 0.714 447 K HN 0.515 nan 8.250 nan 0.000 0.438 448 Y N 0.916 121.231 120.300 0.025 0.000 2.128 448 Y HA -0.247 4.306 4.550 0.004 0.000 0.284 448 Y C 1.953 177.924 175.900 0.117 0.000 1.154 448 Y CA 1.812 59.957 58.100 0.075 0.000 1.149 448 Y CB -0.477 38.056 38.460 0.122 0.000 0.976 448 Y HN 0.147 nan 8.280 nan 0.000 0.505 449 A N -0.670 122.285 122.820 0.227 0.000 1.877 449 A HA -0.181 4.142 4.320 0.005 0.000 0.216 449 A C 2.233 179.860 177.584 0.071 0.000 1.186 449 A CA 2.308 54.452 52.037 0.177 0.000 0.620 449 A CB -1.373 17.845 19.000 0.362 0.000 0.822 449 A HN 0.519 nan 8.150 nan 0.000 0.443 450 T N -0.385 114.214 114.554 0.075 0.000 2.746 450 T HA -0.135 4.218 4.350 0.005 0.000 0.267 450 T C 1.028 175.723 174.700 -0.008 0.000 1.039 450 T CA 1.069 63.200 62.100 0.053 0.000 1.142 450 T CB -0.583 68.316 68.868 0.052 0.000 0.866 450 T HN 0.736 nan 8.240 nan 0.000 0.444 451 N N 0.989 119.653 118.700 -0.060 0.000 2.707 451 N HA -0.261 4.482 4.740 0.005 0.000 0.253 451 N C -0.648 174.827 175.510 -0.058 0.000 0.998 451 N CA 0.377 53.369 53.050 -0.097 0.000 0.751 451 N CB -0.683 37.705 38.487 -0.165 0.000 0.920 451 N HN 0.466 nan 8.380 nan 0.000 0.539 452 K N -2.141 118.237 120.400 -0.036 0.000 3.069 452 K HA -0.269 4.054 4.320 0.005 0.000 0.267 452 K C 0.966 177.543 176.600 -0.039 0.000 1.082 452 K CA 0.881 57.148 56.287 -0.032 0.000 0.782 452 K CB -1.726 30.753 32.500 -0.035 0.000 1.230 452 K HN 0.850 nan 8.250 nan 0.000 0.488 453 G N 0.426 109.208 108.800 -0.030 0.000 2.259 453 G HA2 -0.323 3.639 3.960 0.005 0.000 0.217 453 G HA3 -0.323 3.639 3.960 0.005 0.000 0.217 453 G C -0.142 174.735 174.900 -0.039 0.000 1.001 453 G CA 0.115 45.194 45.100 -0.035 0.000 0.627 453 G HN 0.482 nan 8.290 nan 0.000 0.501 454 N N 1.423 120.090 118.700 -0.055 0.000 3.083 454 N HA 0.439 5.182 4.740 0.005 0.000 0.260 454 N C 0.617 176.087 175.510 -0.067 0.000 1.163 454 N CA -0.504 52.496 53.050 -0.083 0.000 1.060 454 N CB -0.135 38.301 38.487 -0.085 0.000 1.345 454 N HN 0.338 nan 8.380 nan 0.000 0.515 455 L N 2.308 123.516 121.223 -0.026 0.000 2.514 455 L HA 0.078 4.420 4.340 0.005 0.000 0.280 455 L C 0.620 177.585 176.870 0.159 0.000 1.223 455 L CA 0.511 55.409 54.840 0.098 0.000 0.864 455 L CB 0.287 42.510 42.059 0.272 0.000 1.118 455 L HN 0.391 nan 8.230 nan 0.000 0.494 456 R N 1.687 122.290 120.500 0.172 0.000 2.513 456 R HA 0.326 4.669 4.340 0.005 0.000 0.301 456 R C -0.717 175.755 176.300 0.286 0.000 0.968 456 R CA -0.644 55.584 56.100 0.213 0.000 0.872 456 R CB 2.023 32.304 30.300 -0.030 0.000 1.177 456 R HN 0.555 nan 8.270 nan 0.000 0.444 457 S N 1.576 117.458 115.700 0.303 0.000 2.549 457 S HA 0.405 4.878 4.470 0.005 0.000 0.286 457 S C -0.214 174.458 174.600 0.120 0.000 1.314 457 S CA -0.116 58.165 58.200 0.135 0.000 1.062 457 S CB 1.070 64.316 63.200 0.076 0.000 0.865 457 S HN 0.695 nan 8.310 nan 0.000 0.498 458 A N 2.762 125.608 122.820 0.044 0.000 2.609 458 A HA 0.865 5.188 4.320 0.005 0.000 0.291 458 A C -1.235 176.318 177.584 -0.051 0.000 1.096 458 A CA -0.693 51.294 52.037 -0.082 0.000 0.684 458 A CB 1.246 20.172 19.000 -0.122 0.000 1.282 458 A HN 0.807 nan 8.150 nan 0.000 0.412 459 I N 0.067 120.575 120.570 -0.102 0.000 2.775 459 I HA 0.620 4.793 4.170 0.005 0.000 0.295 459 I C -1.304 174.855 176.117 0.071 0.000 1.287 459 I CA -0.068 61.300 61.300 0.113 0.000 1.029 459 I CB 2.421 40.463 38.000 0.071 0.000 1.282 459 I HN 0.610 nan 8.210 nan 0.000 0.426 460 T N 7.723 122.374 114.554 0.162 0.000 2.792 460 T HA 0.595 4.948 4.350 0.005 0.000 0.280 460 T C -0.486 174.026 174.700 -0.313 0.000 0.990 460 T CA -0.242 61.821 62.100 -0.061 0.000 0.960 460 T CB 1.073 69.920 68.868 -0.034 0.000 0.939 460 T HN 0.306 nan 8.240 nan 0.000 0.439 461 I N 3.937 124.229 120.570 -0.464 0.000 2.382 461 I HA 0.415 4.587 4.170 0.005 0.000 0.285 461 I C -0.558 175.252 176.117 -0.512 0.000 1.007 461 I CA -0.695 60.351 61.300 -0.423 0.000 1.142 461 I CB 0.802 38.530 38.000 -0.453 0.000 1.289 461 I HN 0.467 nan 8.210 nan 0.000 0.453 462 F N 6.495 126.371 119.950 -0.123 0.000 2.362 462 F HA 0.432 4.962 4.527 0.004 0.000 0.311 462 F C -1.850 173.829 175.800 -0.202 0.000 1.161 462 F CA -2.329 55.527 58.000 -0.240 0.000 1.085 462 F CB -0.192 38.704 39.000 -0.172 0.000 1.311 462 F HN 0.227 nan 8.300 nan 0.000 0.524 463 P HA -0.039 nan 4.420 nan 0.000 0.263 463 P C -0.916 176.318 177.300 -0.109 0.000 1.175 463 P CA -0.035 62.886 63.100 -0.299 0.000 0.761 463 P CB 0.172 31.454 31.700 -0.697 0.000 0.794 464 Q N 3.228 122.934 119.800 -0.157 0.000 2.492 464 Q HA 0.122 4.465 4.340 0.005 0.000 0.238 464 Q C 0.167 176.046 176.000 -0.201 0.000 1.045 464 Q CA -0.542 54.974 55.803 -0.479 0.000 0.934 464 Q CB 0.718 28.871 28.738 -0.975 0.000 1.276 464 Q HN 0.335 nan 8.270 nan 0.000 0.521 465 R N 0.245 120.626 120.500 -0.199 0.000 2.643 465 R HA 0.026 4.369 4.340 0.005 0.000 0.270 465 R C 0.316 176.575 176.300 -0.070 0.000 1.061 465 R CA 0.989 57.053 56.100 -0.059 0.000 1.107 465 R CB 0.579 30.841 30.300 -0.064 0.000 0.999 465 R HN 0.984 nan 8.270 nan 0.000 0.460 466 T N -1.103 113.453 114.554 0.003 0.000 3.518 466 T HA 0.008 4.361 4.350 0.005 0.000 0.211 466 T C 0.938 175.640 174.700 0.003 0.000 0.940 466 T CA 0.260 62.350 62.100 -0.016 0.000 1.307 466 T CB -0.210 68.644 68.868 -0.023 0.000 1.392 466 T HN 0.715 nan 8.240 nan 0.000 0.382 467 D N 0.796 121.220 120.400 0.041 0.000 2.369 467 D HA 0.296 4.938 4.640 0.005 0.000 0.211 467 D C 1.639 177.986 176.300 0.079 0.000 1.077 467 D CA 0.773 54.806 54.000 0.055 0.000 0.842 467 D CB -0.122 40.716 40.800 0.062 0.000 0.947 467 D HN 0.939 nan 8.370 nan 0.000 0.509 468 G N 1.050 109.904 108.800 0.090 0.000 2.195 468 G HA2 -0.334 3.629 3.960 0.005 0.000 0.246 468 G HA3 -0.334 3.629 3.960 0.005 0.000 0.246 468 G C 1.036 175.979 174.900 0.071 0.000 0.984 468 G CA 0.385 45.523 45.100 0.064 0.000 0.633 468 G HN 0.447 nan 8.290 nan 0.000 0.525 469 K N -0.491 119.990 120.400 0.135 0.000 2.358 469 K HA 0.288 4.611 4.320 0.005 0.000 0.197 469 K C 0.715 177.199 176.600 -0.194 0.000 1.025 469 K CA 0.302 56.606 56.287 0.028 0.000 1.104 469 K CB 0.315 32.856 32.500 0.069 0.000 0.855 469 K HN 0.495 nan 8.250 nan 0.000 0.531 470 H N 0.139 119.222 119.070 0.022 0.000 2.575 470 H HA 0.173 4.731 4.556 0.004 0.000 0.256 470 H C -0.898 174.448 175.328 0.030 0.000 1.162 470 H CA -0.856 55.200 56.048 0.014 0.000 0.969 470 H CB 0.166 29.956 29.762 0.047 0.000 1.796 470 H HN 0.004 nan 8.280 nan 0.000 0.607 471 D N 0.392 120.846 120.400 0.090 0.000 2.449 471 D HA -0.018 4.624 4.640 0.005 0.000 0.236 471 D C -0.003 176.339 176.300 0.069 0.000 1.149 471 D CA 0.629 54.707 54.000 0.129 0.000 0.878 471 D CB 0.565 41.410 40.800 0.074 0.000 1.198 471 D HN 0.083 nan 8.370 nan 0.000 0.446 472 F N 1.637 121.610 119.950 0.039 0.000 2.422 472 F HA 0.448 4.977 4.527 0.004 0.000 0.333 472 F C 0.882 176.701 175.800 0.031 0.000 1.095 472 F CA -0.341 57.666 58.000 0.012 0.000 1.038 472 F CB 1.025 40.038 39.000 0.020 0.000 1.156 472 F HN -0.128 nan 8.300 nan 0.000 0.483 473 R N 1.555 122.145 120.500 0.148 0.000 2.643 473 R HA 0.513 4.856 4.340 0.005 0.000 0.269 473 R C -1.860 174.568 176.300 0.214 0.000 1.037 473 R CA -0.922 55.278 56.100 0.166 0.000 0.894 473 R CB 1.992 32.373 30.300 0.135 0.000 1.238 473 R HN 0.365 nan 8.270 nan 0.000 0.459 474 V N 2.816 122.847 119.914 0.194 0.000 2.328 474 V HA 0.165 4.287 4.120 0.005 0.000 0.278 474 V C 0.333 176.600 176.094 0.288 0.000 1.021 474 V CA -0.458 61.964 62.300 0.203 0.000 0.838 474 V CB 1.186 33.077 31.823 0.114 0.000 0.999 474 V HN 0.728 nan 8.190 nan 0.000 0.447 475 W N 2.409 123.758 121.300 0.082 0.000 2.402 475 W HA -0.026 4.637 4.660 0.005 0.000 0.286 475 W C 1.090 177.676 176.519 0.112 0.000 1.221 475 W CA -0.082 57.394 57.345 0.219 0.000 1.257 475 W CB -0.635 29.076 29.460 0.418 0.000 1.120 475 W HN 0.523 nan 8.180 nan 0.000 0.551 476 N N 0.127 118.883 118.700 0.093 0.000 2.454 476 N HA -0.007 4.736 4.740 0.005 0.000 0.254 476 N C 1.367 176.721 175.510 -0.261 0.000 1.228 476 N CA 0.899 53.672 53.050 -0.461 0.000 0.900 476 N CB 0.755 39.064 38.487 -0.297 0.000 1.089 476 N HN -0.068 nan 8.380 nan 0.000 0.449 477 S N 1.319 116.831 115.700 -0.313 0.000 2.406 477 S HA -0.060 4.413 4.470 0.005 0.000 0.228 477 S C 0.352 174.852 174.600 -0.167 0.000 1.020 477 S CA 0.717 58.827 58.200 -0.150 0.000 0.965 477 S CB 0.083 63.241 63.200 -0.071 0.000 0.798 477 S HN 0.664 nan 8.310 nan 0.000 0.488 478 Q N -0.661 119.013 119.800 -0.210 0.000 2.421 478 Q HA 0.522 4.865 4.340 0.005 0.000 0.280 478 Q C 0.260 176.109 176.000 -0.251 0.000 1.085 478 Q CA -0.527 55.146 55.803 -0.216 0.000 0.807 478 Q CB 2.070 30.720 28.738 -0.146 0.000 1.405 478 Q HN 0.142 nan 8.270 nan 0.000 0.419 479 L N 0.767 121.837 121.223 -0.255 0.000 2.141 479 L HA 0.036 4.379 4.340 0.005 0.000 0.209 479 L C 0.513 177.211 176.870 -0.286 0.000 1.094 479 L CA 1.240 55.942 54.840 -0.231 0.000 0.763 479 L CB -0.006 41.915 42.059 -0.230 0.000 0.908 479 L HN 0.484 nan 8.230 nan 0.000 0.437 480 I N -0.010 120.307 120.570 -0.422 0.000 2.418 480 I HA 0.381 4.553 4.170 0.005 0.000 0.287 480 I C -0.442 175.068 176.117 -1.011 0.000 1.008 480 I CA -0.409 60.473 61.300 -0.696 0.000 1.104 480 I CB 1.615 39.144 38.000 -0.785 0.000 1.264 480 I HN 0.091 nan 8.210 nan 0.000 0.438 481 R N 4.349 124.367 120.500 -0.804 0.000 2.692 481 R HA 0.435 4.778 4.340 0.005 0.000 0.269 481 R C -1.755 174.274 176.300 -0.452 0.000 1.030 481 R CA -1.044 54.706 56.100 -0.583 0.000 0.882 481 R CB 2.309 32.490 30.300 -0.199 0.000 1.250 481 R HN 0.377 nan 8.270 nan 0.000 0.465 482 Y N 0.488 120.806 120.300 0.029 0.000 2.310 482 Y HA 0.446 4.999 4.550 0.004 0.000 0.326 482 Y C 0.974 176.922 175.900 0.080 0.000 1.151 482 Y CA -0.508 57.659 58.100 0.113 0.000 1.195 482 Y CB 1.256 39.872 38.460 0.260 0.000 1.210 482 Y HN 0.653 nan 8.280 nan 0.000 0.483 483 A N 1.718 124.672 122.820 0.222 0.000 2.406 483 A HA 0.559 4.882 4.320 0.005 0.000 0.243 483 A C 0.483 177.965 177.584 -0.169 0.000 1.082 483 A CA 0.346 52.367 52.037 -0.026 0.000 0.786 483 A CB -0.252 18.742 19.000 -0.011 0.000 1.029 483 A HN 0.893 nan 8.150 nan 0.000 0.495 484 G N -0.695 107.869 108.800 -0.394 0.000 2.591 484 G HA2 0.596 4.558 3.960 0.005 0.000 0.306 484 G HA3 0.596 4.558 3.960 0.005 0.000 0.306 484 G C -1.520 173.109 174.900 -0.452 0.000 1.334 484 G CA -0.337 44.585 45.100 -0.297 0.000 0.981 484 G HN 0.559 nan 8.290 nan 0.000 0.491 485 Y N 0.657 120.973 120.300 0.026 0.000 2.331 485 Y HA 0.434 4.987 4.550 0.005 0.000 0.326 485 Y C 0.207 176.106 175.900 -0.003 0.000 1.020 485 Y CA -1.244 56.868 58.100 0.020 0.000 1.136 485 Y CB 2.504 40.977 38.460 0.023 0.000 1.157 485 Y HN 0.477 nan 8.280 nan 0.000 0.444 486 K N 3.470 123.950 120.400 0.134 0.000 2.349 486 K HA 0.177 4.500 4.320 0.005 0.000 0.289 486 K C -0.376 176.264 176.600 0.066 0.000 1.064 486 K CA -0.068 56.262 56.287 0.071 0.000 0.947 486 K CB 0.469 32.994 32.500 0.042 0.000 1.007 486 K HN 0.476 nan 8.250 nan 0.000 0.478 487 Q N 4.778 124.605 119.800 0.045 0.000 2.306 487 Q HA 0.175 4.518 4.340 0.005 0.000 0.241 487 Q C -1.719 174.288 176.000 0.012 0.000 0.948 487 Q CA -2.141 53.675 55.803 0.022 0.000 0.886 487 Q CB 0.582 29.326 28.738 0.011 0.000 1.227 487 Q HN 0.467 nan 8.270 nan 0.000 0.457 488 P HA -0.163 nan 4.420 nan 0.000 0.219 488 P C 0.373 177.673 177.300 -0.000 0.000 1.146 488 P CA 1.355 64.454 63.100 -0.000 0.000 0.808 488 P CB 0.210 31.906 31.700 -0.007 0.000 0.779 489 D N -2.022 118.377 120.400 -0.001 0.000 2.336 489 D HA 0.076 4.719 4.640 0.005 0.000 0.229 489 D C 1.451 177.753 176.300 0.002 0.000 1.061 489 D CA 0.619 54.618 54.000 -0.001 0.000 0.875 489 D CB -0.865 39.933 40.800 -0.004 0.000 0.904 489 D HN 0.233 nan 8.370 nan 0.000 0.525 490 G N -0.007 108.797 108.800 0.006 0.000 2.241 490 G HA2 -0.300 3.663 3.960 0.005 0.000 0.244 490 G HA3 -0.300 3.663 3.960 0.005 0.000 0.244 490 G C 0.520 175.426 174.900 0.009 0.000 0.998 490 G CA 0.407 45.512 45.100 0.008 0.000 0.621 490 G HN 0.842 nan 8.290 nan 0.000 0.519 491 S N -0.251 115.454 115.700 0.008 0.000 2.624 491 S HA 0.692 5.164 4.470 0.005 0.000 0.263 491 S C 0.005 174.613 174.600 0.013 0.000 1.287 491 S CA 0.769 58.973 58.200 0.008 0.000 0.990 491 S CB 1.876 65.080 63.200 0.005 0.000 0.950 491 S HN 0.711 nan 8.310 nan 0.000 0.561 492 T N 1.526 116.085 114.554 0.008 0.000 2.861 492 T HA 0.536 4.889 4.350 0.005 0.000 0.287 492 T C -1.007 173.701 174.700 0.015 0.000 1.003 492 T CA -0.562 61.548 62.100 0.015 0.000 0.977 492 T CB 1.236 70.096 68.868 -0.013 0.000 0.996 492 T HN 0.650 nan 8.240 nan 0.000 0.448 493 L N 3.114 124.381 121.223 0.074 0.000 2.309 493 L HA 0.797 5.140 4.340 0.005 0.000 0.282 493 L C 0.625 177.558 176.870 0.105 0.000 1.036 493 L CA 1.067 55.959 54.840 0.087 0.000 0.806 493 L CB 0.259 42.386 42.059 0.113 0.000 1.220 493 L HN 0.982 nan 8.230 nan 0.000 0.429 494 G N 3.735 112.526 108.800 -0.015 0.000 2.512 494 G HA2 -0.234 3.729 3.960 0.005 0.000 0.240 494 G HA3 -0.234 3.729 3.960 0.005 0.000 0.240 494 G C -0.720 173.915 174.900 -0.442 0.000 1.246 494 G CA 0.041 45.089 45.100 -0.088 0.000 0.919 494 G HN 0.907 nan 8.290 nan 0.000 0.577 495 D N 1.697 121.937 120.400 -0.268 0.000 2.365 495 D HA 0.488 5.131 4.640 0.005 0.000 0.237 495 D C -0.864 175.352 176.300 -0.141 0.000 1.190 495 D CA -1.746 52.070 54.000 -0.307 0.000 0.867 495 D CB 1.273 42.200 40.800 0.212 0.000 1.050 495 D HN -0.001 nan 8.370 nan 0.000 0.491 496 P HA -0.112 nan 4.420 nan 0.000 0.219 496 P C 0.969 178.265 177.300 -0.006 0.000 1.146 496 P CA 0.986 64.046 63.100 -0.067 0.000 0.808 496 P CB 0.250 31.913 31.700 -0.060 0.000 0.779 497 A N -0.218 122.622 122.820 0.034 0.000 2.019 497 A HA -0.158 4.165 4.320 0.005 0.000 0.219 497 A C 1.787 179.412 177.584 0.069 0.000 1.164 497 A CA 1.488 53.569 52.037 0.073 0.000 0.644 497 A CB -0.996 18.077 19.000 0.123 0.000 0.805 497 A HN 0.172 nan 8.150 nan 0.000 0.449 498 N N -0.148 118.589 118.700 0.060 0.000 2.235 498 N HA 0.104 4.846 4.740 0.005 0.000 0.209 498 N C 1.232 176.751 175.510 0.015 0.000 1.122 498 N CA 0.401 53.488 53.050 0.062 0.000 0.845 498 N CB 0.487 39.025 38.487 0.084 0.000 1.004 498 N HN 0.244 nan 8.380 nan 0.000 0.499 499 V N 1.224 121.126 119.914 -0.021 0.000 2.287 499 V HA -0.286 3.837 4.120 0.005 0.000 0.248 499 V C 2.649 178.706 176.094 -0.062 0.000 1.053 499 V CA 1.828 64.097 62.300 -0.053 0.000 1.027 499 V CB -0.486 31.321 31.823 -0.027 0.000 0.646 499 V HN 0.379 nan 8.190 nan 0.000 0.447 500 Q N -0.836 118.926 119.800 -0.062 0.000 2.084 500 Q HA -0.239 4.103 4.340 0.005 0.000 0.202 500 Q C 2.188 178.052 176.000 -0.228 0.000 0.978 500 Q CA 2.141 57.859 55.803 -0.141 0.000 0.844 500 Q CB -0.218 28.420 28.738 -0.166 0.000 0.898 500 Q HN 0.623 nan 8.270 nan 0.000 0.426 501 F N 1.007 120.753 119.950 -0.341 0.000 2.146 501 F HA -0.149 4.381 4.527 0.005 0.000 0.298 501 F C 2.089 177.765 175.800 -0.207 0.000 1.096 501 F CA 1.901 59.690 58.000 -0.352 0.000 1.275 501 F CB -0.516 38.336 39.000 -0.246 0.000 1.008 501 F HN 0.010 nan 8.300 nan 0.000 0.480 502 T N 0.271 114.725 114.554 -0.167 0.000 2.759 502 T HA -0.212 4.141 4.350 0.005 0.000 0.269 502 T C 1.687 176.298 174.700 -0.148 0.000 1.042 502 T CA 1.847 63.827 62.100 -0.199 0.000 1.140 502 T CB -0.352 68.403 68.868 -0.189 0.000 0.864 502 T HN 0.436 nan 8.240 nan 0.000 0.455 503 E N 0.500 120.614 120.200 -0.142 0.000 2.106 503 E HA -0.027 4.326 4.350 0.005 0.000 0.192 503 E C 2.153 178.673 176.600 -0.133 0.000 0.984 503 E CA 0.806 57.152 56.400 -0.090 0.000 0.806 503 E CB -0.242 29.408 29.700 -0.084 0.000 0.750 503 E HN 0.503 nan 8.360 nan 0.000 0.458 504 I N 0.763 121.188 120.570 -0.242 0.000 2.202 504 I HA -0.295 3.878 4.170 0.005 0.000 0.242 504 I C 2.442 178.417 176.117 -0.237 0.000 1.091 504 I CA 0.645 61.814 61.300 -0.218 0.000 1.368 504 I CB -0.375 37.485 38.000 -0.233 0.000 1.058 504 I HN 0.229 nan 8.210 nan 0.000 0.410 505 C N 0.955 120.015 119.300 -0.400 0.000 2.413 505 C HA -0.160 4.303 4.460 0.005 0.000 0.276 505 C C 2.767 177.765 174.990 0.012 0.000 1.236 505 C CA 0.659 59.497 59.018 -0.300 0.000 1.735 505 C CB -0.878 26.556 27.740 -0.510 0.000 2.031 505 C HN 0.433 nan 8.230 nan 0.000 0.474 506 I N 0.502 121.133 120.570 0.102 0.000 2.226 506 I HA -0.282 3.891 4.170 0.005 0.000 0.245 506 I C 2.798 178.933 176.117 0.029 0.000 1.100 506 I CA 1.800 63.188 61.300 0.146 0.000 1.374 506 I CB -0.667 37.414 38.000 0.135 0.000 1.057 506 I HN 0.482 nan 8.210 nan 0.000 0.413 507 Q N 0.526 120.309 119.800 -0.028 0.000 2.170 507 Q HA -0.237 4.105 4.340 0.005 0.000 0.203 507 Q C 1.932 177.887 176.000 -0.075 0.000 0.976 507 Q CA 1.223 56.988 55.803 -0.065 0.000 0.858 507 Q CB 0.109 28.789 28.738 -0.097 0.000 0.907 507 Q HN 0.435 nan 8.270 nan 0.000 0.433 508 Q N -1.052 118.706 119.800 -0.070 0.000 2.482 508 Q HA 0.058 4.400 4.340 0.005 0.000 0.209 508 Q C 0.991 176.960 176.000 -0.051 0.000 0.961 508 Q CA 1.034 56.793 55.803 -0.074 0.000 0.945 508 Q CB 0.896 29.576 28.738 -0.096 0.000 1.012 508 Q HN 0.633 nan 8.270 nan 0.000 0.515 509 G N -0.503 108.289 108.800 -0.013 0.000 2.229 509 G HA2 -0.206 3.757 3.960 0.005 0.000 0.189 509 G HA3 -0.206 3.757 3.960 0.005 0.000 0.189 509 G C -0.439 174.498 174.900 0.061 0.000 1.000 509 G CA -0.276 44.822 45.100 -0.004 0.000 0.663 509 G HN 0.287 nan 8.290 nan 0.000 0.493 510 W N 3.394 124.630 121.300 -0.106 0.000 2.264 510 W HA 0.565 5.227 4.660 0.005 0.000 0.331 510 W C 0.399 176.892 176.519 -0.043 0.000 1.364 510 W CA -0.193 57.104 57.345 -0.080 0.000 1.253 510 W CB 0.532 29.942 29.460 -0.083 0.000 1.215 510 W HN 0.032 nan 8.180 nan 0.000 0.561 511 K N 6.207 126.287 120.400 -0.534 0.000 2.266 511 K HA 0.482 4.805 4.320 0.005 0.000 0.274 511 K C -0.112 175.842 176.600 -1.076 0.000 1.090 511 K CA -0.456 55.496 56.287 -0.559 0.000 0.925 511 K CB 0.496 32.803 32.500 -0.320 0.000 1.225 511 K HN 0.467 nan 8.250 nan 0.000 0.458 512 A N 4.421 126.629 122.820 -1.021 0.000 2.362 512 A HA 0.247 4.569 4.320 0.005 0.000 0.276 512 A C -1.319 175.950 177.584 -0.524 0.000 1.153 512 A CA -1.178 50.181 52.037 -1.131 0.000 0.813 512 A CB 0.124 18.823 19.000 -0.501 0.000 1.081 512 A HN 0.509 nan 8.150 nan 0.000 0.507 513 P HA -0.054 nan 4.420 nan 0.000 0.242 513 P C -0.153 177.042 177.300 -0.175 0.000 1.197 513 P CA -0.029 62.969 63.100 -0.170 0.000 0.765 513 P CB -0.031 31.650 31.700 -0.031 0.000 0.936 514 R N -0.356 119.968 120.500 -0.294 0.000 3.225 514 R HA -0.125 4.218 4.340 0.005 0.000 0.245 514 R C 0.793 176.915 176.300 -0.298 0.000 0.928 514 R CA 0.375 56.042 56.100 -0.721 0.000 0.632 514 R CB -2.321 27.553 30.300 -0.709 0.000 1.038 514 R HN 0.363 nan 8.270 nan 0.000 0.461 515 G N -0.600 108.217 108.800 0.028 0.000 2.887 515 G HA2 0.391 4.353 3.960 0.005 0.000 0.277 515 G HA3 0.391 4.353 3.960 0.005 0.000 0.277 515 G C 0.223 175.220 174.900 0.162 0.000 1.346 515 G CA -0.657 44.497 45.100 0.090 0.000 1.058 515 G HN 0.236 nan 8.290 nan 0.000 0.535 516 R N -1.552 118.987 120.500 0.065 0.000 2.210 516 R HA 0.202 4.545 4.340 0.005 0.000 0.203 516 R C -0.119 175.876 176.300 -0.508 0.000 1.010 516 R CA 0.559 56.574 56.100 -0.141 0.000 1.008 516 R CB -0.033 30.158 30.300 -0.182 0.000 0.923 516 R HN 0.359 nan 8.270 nan 0.000 0.469 517 F N 1.106 121.092 119.950 0.060 0.000 2.566 517 F HA 0.267 4.796 4.527 0.004 0.000 0.347 517 F C -1.078 174.847 175.800 0.209 0.000 1.515 517 F CA -1.113 56.749 58.000 -0.230 0.000 1.103 517 F CB 0.883 39.522 39.000 -0.602 0.000 1.385 517 F HN -0.216 nan 8.300 nan 0.000 0.560 518 D N 1.575 122.275 120.400 0.499 0.000 2.277 518 D HA 0.201 4.843 4.640 0.005 0.000 0.249 518 D C 0.177 176.807 176.300 0.550 0.000 1.134 518 D CA 0.027 54.343 54.000 0.528 0.000 0.863 518 D CB 2.337 43.481 40.800 0.573 0.000 1.143 518 D HN -0.055 nan 8.370 nan 0.000 0.458 519 V N 3.662 123.820 119.914 0.406 0.000 2.479 519 V HA 0.022 4.145 4.120 0.005 0.000 0.281 519 V C 1.002 177.131 176.094 0.058 0.000 1.031 519 V CA -0.394 61.987 62.300 0.134 0.000 1.038 519 V CB 0.186 32.043 31.823 0.056 0.000 0.981 519 V HN 0.346 nan 8.190 nan 0.000 0.478 520 L N 8.297 129.452 121.223 -0.113 0.000 2.473 520 L HA 0.269 4.612 4.340 0.005 0.000 0.268 520 L C -1.687 174.990 176.870 -0.321 0.000 1.215 520 L CA -1.143 53.493 54.840 -0.340 0.000 0.823 520 L CB 0.440 42.397 42.059 -0.169 0.000 1.099 520 L HN 0.486 nan 8.230 nan 0.000 0.483 521 P HA 0.203 nan 4.420 nan 0.000 0.281 521 P C -0.927 176.310 177.300 -0.106 0.000 1.249 521 P CA -0.530 62.372 63.100 -0.331 0.000 0.810 521 P CB 0.942 32.292 31.700 -0.583 0.000 1.008 522 L N 1.833 123.074 121.223 0.030 0.000 2.397 522 L HA 0.241 4.584 4.340 0.005 0.000 0.271 522 L C 0.505 177.454 176.870 0.131 0.000 1.148 522 L CA -0.564 54.354 54.840 0.130 0.000 0.825 522 L CB 0.282 42.470 42.059 0.215 0.000 1.117 522 L HN 0.272 nan 8.230 nan 0.000 0.456 523 L N 5.193 126.524 121.223 0.180 0.000 2.388 523 L HA 0.482 4.825 4.340 0.005 0.000 0.267 523 L C -0.852 176.038 176.870 0.034 0.000 0.995 523 L CA -0.001 54.871 54.840 0.053 0.000 0.864 523 L CB 1.021 43.145 42.059 0.109 0.000 1.216 523 L HN 0.344 nan 8.230 nan 0.000 0.430 524 L N 4.158 125.385 121.223 0.006 0.000 2.322 524 L HA 0.594 4.937 4.340 0.005 0.000 0.281 524 L C -0.295 176.479 176.870 -0.160 0.000 1.014 524 L CA -0.567 54.265 54.840 -0.014 0.000 0.815 524 L CB 1.795 43.888 42.059 0.057 0.000 1.247 524 L HN 0.591 nan 8.230 nan 0.000 0.421 525 Q N 2.762 122.466 119.800 -0.161 0.000 2.341 525 Q HA 0.707 5.049 4.340 0.005 0.000 0.268 525 Q C -1.350 174.472 176.000 -0.296 0.000 1.013 525 Q CA -0.574 55.087 55.803 -0.236 0.000 0.798 525 Q CB 2.029 30.695 28.738 -0.119 0.000 1.253 525 Q HN 0.793 nan 8.270 nan 0.000 0.457 526 A N 4.163 126.736 122.820 -0.410 0.000 2.330 526 A HA 0.372 4.695 4.320 0.005 0.000 0.327 526 A C 0.148 177.177 177.584 -0.925 0.000 1.155 526 A CA -0.411 51.118 52.037 -0.847 0.000 0.803 526 A CB 0.707 19.462 19.000 -0.407 0.000 1.208 526 A HN 1.129 nan 8.150 nan 0.000 0.477 527 N N 0.864 118.597 118.700 -1.612 0.000 2.721 527 N HA -0.254 4.488 4.740 0.005 0.000 0.249 527 N C 0.998 176.319 175.510 -0.315 0.000 1.072 527 N CA 1.256 53.947 53.050 -0.599 0.000 0.710 527 N CB -0.638 37.718 38.487 -0.219 0.000 0.993 527 N HN 2.184 nan 8.380 nan 0.000 0.547 528 G N -1.211 107.399 108.800 -0.316 0.000 2.168 528 G HA2 -0.327 3.635 3.960 0.005 0.000 0.263 528 G HA3 -0.327 3.635 3.960 0.005 0.000 0.263 528 G C 0.151 174.977 174.900 -0.123 0.000 0.977 528 G CA 0.589 45.570 45.100 -0.199 0.000 0.659 528 G HN 0.596 nan 8.290 nan 0.000 0.533 529 N N 1.039 119.632 118.700 -0.180 0.000 2.408 529 N HA 0.320 5.063 4.740 0.005 0.000 0.260 529 N C -0.053 175.361 175.510 -0.160 0.000 1.242 529 N CA -0.411 52.572 53.050 -0.111 0.000 0.959 529 N CB 0.361 38.778 38.487 -0.116 0.000 1.201 529 N HN 0.143 nan 8.380 nan 0.000 0.511 530 D N 1.409 121.756 120.400 -0.088 0.000 2.472 530 D HA 0.080 4.723 4.640 0.005 0.000 0.237 530 D C -1.790 174.274 176.300 -0.393 0.000 1.141 530 D CA -0.396 53.464 54.000 -0.233 0.000 0.875 530 D CB 0.118 40.932 40.800 0.024 0.000 1.192 530 D HN 0.291 nan 8.370 nan 0.000 0.450 531 P HA 0.119 nan 4.420 nan 0.000 0.272 531 P C -0.691 176.365 177.300 -0.406 0.000 1.230 531 P CA -0.181 62.511 63.100 -0.681 0.000 0.788 531 P CB 1.099 31.962 31.700 -1.396 0.000 0.949 532 E N 0.463 120.475 120.200 -0.314 0.000 2.317 532 E HA 0.443 4.796 4.350 0.005 0.000 0.270 532 E C -0.609 175.705 176.600 -0.478 0.000 0.885 532 E CA -0.974 55.211 56.400 -0.357 0.000 0.760 532 E CB 1.766 31.261 29.700 -0.341 0.000 1.227 532 E HN 0.344 nan 8.360 nan 0.000 0.434 533 L N 2.464 123.318 121.223 -0.616 0.000 2.371 533 L HA 0.454 4.797 4.340 0.005 0.000 0.272 533 L C -0.877 175.378 176.870 -1.025 0.000 1.124 533 L CA -0.011 54.491 54.840 -0.564 0.000 0.816 533 L CB 0.209 42.063 42.059 -0.341 0.000 1.129 533 L HN 0.462 nan 8.230 nan 0.000 0.448 534 F N 0.682 120.455 119.950 -0.295 0.000 2.615 534 F HA 0.294 4.823 4.527 0.004 0.000 0.312 534 F C -0.188 175.454 175.800 -0.263 0.000 1.119 534 F CA -0.653 57.061 58.000 -0.477 0.000 0.979 534 F CB 1.695 40.135 39.000 -0.934 0.000 1.266 534 F HN 0.347 nan 8.300 nan 0.000 0.444 535 Q N 3.599 123.387 119.800 -0.020 0.000 2.256 535 Q HA 0.536 4.879 4.340 0.005 0.000 0.254 535 Q C -0.816 175.333 176.000 0.249 0.000 0.916 535 Q CA -0.525 55.345 55.803 0.111 0.000 0.932 535 Q CB 1.180 29.999 28.738 0.134 0.000 1.207 535 Q HN 0.707 nan 8.270 nan 0.000 0.426 536 I N 6.785 127.507 120.570 0.253 0.000 2.471 536 I HA 0.139 4.312 4.170 0.005 0.000 0.286 536 I C -1.946 174.290 176.117 0.197 0.000 1.079 536 I CA -2.038 59.428 61.300 0.278 0.000 1.398 536 I CB 0.810 38.889 38.000 0.131 0.000 1.403 536 I HN 0.490 nan 8.210 nan 0.000 0.530 537 P HA -0.027 nan 4.420 nan 0.000 0.258 537 P C -2.025 175.334 177.300 0.097 0.000 1.172 537 P CA -0.656 62.527 63.100 0.139 0.000 0.762 537 P CB 0.035 31.800 31.700 0.108 0.000 0.764 538 P HA -0.225 nan 4.420 nan 0.000 0.216 538 P C 1.364 178.702 177.300 0.062 0.000 1.150 538 P CA 1.365 64.515 63.100 0.083 0.000 0.843 538 P CB -0.232 31.522 31.700 0.089 0.000 0.787 539 E N -0.524 119.709 120.200 0.055 0.000 2.333 539 E HA -0.144 4.209 4.350 0.005 0.000 0.198 539 E C 1.396 178.014 176.600 0.030 0.000 1.007 539 E CA 1.038 57.461 56.400 0.039 0.000 0.845 539 E CB -0.906 28.814 29.700 0.034 0.000 0.766 539 E HN 0.221 nan 8.360 nan 0.000 0.507 540 L N 0.920 122.162 121.223 0.033 0.000 2.477 540 L HA 0.097 4.439 4.340 0.005 0.000 0.220 540 L C 0.601 177.484 176.870 0.023 0.000 1.106 540 L CA 0.357 55.210 54.840 0.021 0.000 0.851 540 L CB 0.459 42.524 42.059 0.009 0.000 0.994 540 L HN -0.113 nan 8.230 nan 0.000 0.462 541 V N 1.647 121.580 119.914 0.031 0.000 2.339 541 V HA 0.172 4.295 4.120 0.005 0.000 0.261 541 V C 0.044 176.165 176.094 0.045 0.000 1.058 541 V CA -0.781 61.537 62.300 0.029 0.000 0.897 541 V CB 0.991 32.827 31.823 0.023 0.000 1.052 541 V HN -0.014 nan 8.190 nan 0.000 0.480 542 L N 5.867 127.119 121.223 0.048 0.000 2.360 542 L HA 0.419 4.762 4.340 0.005 0.000 0.276 542 L C 0.178 177.078 176.870 0.049 0.000 1.121 542 L CA 0.756 55.616 54.840 0.034 0.000 0.845 542 L CB 0.378 42.449 42.059 0.019 0.000 1.143 542 L HN 0.664 nan 8.230 nan 0.000 0.452 543 E N 3.151 123.362 120.200 0.017 0.000 2.312 543 E HA 0.629 4.982 4.350 0.005 0.000 0.267 543 E C -1.484 175.068 176.600 -0.081 0.000 0.894 543 E CA -0.960 55.452 56.400 0.021 0.000 0.773 543 E CB 2.478 32.226 29.700 0.081 0.000 1.241 543 E HN 0.368 nan 8.360 nan 0.000 0.432 544 V N 2.884 122.730 119.914 -0.113 0.000 2.443 544 V HA 0.322 4.445 4.120 0.005 0.000 0.293 544 V C -2.467 173.599 176.094 -0.047 0.000 1.021 544 V CA -2.094 60.093 62.300 -0.187 0.000 0.848 544 V CB 1.405 32.917 31.823 -0.519 0.000 0.998 544 V HN 0.546 nan 8.190 nan 0.000 0.424 545 P HA 0.270 nan 4.420 nan 0.000 0.271 545 P C -0.682 176.654 177.300 0.059 0.000 1.216 545 P CA -0.160 62.941 63.100 0.003 0.000 0.771 545 P CB 0.464 32.164 31.700 -0.000 0.000 0.864 546 I N 4.710 125.353 120.570 0.123 0.000 2.331 546 I HA 0.372 4.544 4.170 0.005 0.000 0.292 546 I C 0.936 177.207 176.117 0.256 0.000 0.998 546 I CA -0.310 61.113 61.300 0.205 0.000 1.267 546 I CB 0.274 38.475 38.000 0.335 0.000 1.386 546 I HN 0.450 nan 8.210 nan 0.000 0.476 547 R N 5.133 125.728 120.500 0.158 0.000 2.799 547 R HA 0.488 4.831 4.340 0.005 0.000 0.270 547 R C -1.285 174.981 176.300 -0.056 0.000 1.010 547 R CA -0.698 55.498 56.100 0.160 0.000 0.916 547 R CB 2.076 32.476 30.300 0.168 0.000 1.228 547 R HN 0.580 nan 8.270 nan 0.000 0.469 548 H N 2.212 121.111 119.070 -0.286 0.000 2.463 548 H HA 0.299 4.858 4.556 0.004 0.000 0.332 548 H C -1.673 173.344 175.328 -0.519 0.000 1.127 548 H CA -1.993 53.730 56.048 -0.541 0.000 1.238 548 H CB 2.345 31.701 29.762 -0.677 0.000 1.478 548 H HN 0.353 nan 8.280 nan 0.000 0.499 549 P HA -0.066 nan 4.420 nan 0.000 0.222 549 P C 0.350 177.400 177.300 -0.417 0.000 1.147 549 P CA 1.243 63.706 63.100 -1.062 0.000 0.790 549 P CB 0.754 31.580 31.700 -1.456 0.000 0.780 550 K N -1.778 118.524 120.400 -0.163 0.000 2.424 550 K HA 0.196 4.519 4.320 0.005 0.000 0.198 550 K C 0.679 177.294 176.600 0.025 0.000 1.190 550 K CA -0.030 56.191 56.287 -0.109 0.000 0.935 550 K CB 0.315 32.694 32.500 -0.201 0.000 1.087 550 K HN 0.086 nan 8.250 nan 0.000 0.524 551 F N 2.345 122.162 119.950 -0.220 0.000 2.405 551 F HA 0.052 4.582 4.527 0.004 0.000 0.358 551 F C 1.032 176.523 175.800 -0.515 0.000 1.151 551 F CA -0.720 56.905 58.000 -0.624 0.000 1.161 551 F CB 0.761 38.954 39.000 -1.344 0.000 1.245 551 F HN 0.101 nan 8.300 nan 0.000 0.545 552 D N 4.593 124.952 120.400 -0.068 0.000 2.312 552 D HA -0.146 4.496 4.640 0.005 0.000 0.211 552 D C 1.813 178.150 176.300 0.061 0.000 0.964 552 D CA 0.774 54.788 54.000 0.022 0.000 0.877 552 D CB 0.114 40.971 40.800 0.094 0.000 0.924 552 D HN 0.634 nan 8.370 nan 0.000 0.515 553 W N -0.810 120.591 121.300 0.167 0.000 2.770 553 W HA 0.052 4.715 4.660 0.004 0.000 0.256 553 W C 1.154 177.749 176.519 0.127 0.000 1.291 553 W CA -0.521 56.882 57.345 0.097 0.000 1.396 553 W CB -1.216 28.252 29.460 0.012 0.000 1.114 553 W HN -0.077 nan 8.180 nan 0.000 0.637 554 F N 3.816 123.512 119.950 -0.424 0.000 2.091 554 F HA -0.310 4.219 4.527 0.004 0.000 0.299 554 F C 2.795 178.611 175.800 0.028 0.000 1.103 554 F CA 3.522 61.370 58.000 -0.254 0.000 1.228 554 F CB -0.224 38.574 39.000 -0.336 0.000 0.984 554 F HN -0.145 nan 8.300 nan 0.000 0.477 555 K N -0.269 120.287 120.400 0.260 0.000 2.160 555 K HA -0.221 4.102 4.320 0.005 0.000 0.206 555 K C 1.320 177.998 176.600 0.131 0.000 1.047 555 K CA 2.019 58.424 56.287 0.198 0.000 0.930 555 K CB -0.749 31.840 32.500 0.149 0.000 0.720 555 K HN 0.285 nan 8.250 nan 0.000 0.450 556 D N 1.259 121.741 120.400 0.137 0.000 2.350 556 D HA -0.066 4.577 4.640 0.005 0.000 0.216 556 D C 1.803 178.149 176.300 0.076 0.000 0.968 556 D CA 0.657 54.724 54.000 0.111 0.000 0.894 556 D CB 0.017 40.899 40.800 0.136 0.000 0.909 556 D HN 0.305 nan 8.370 nan 0.000 0.520 557 L N 0.247 121.492 121.223 0.036 0.000 2.456 557 L HA -0.040 4.302 4.340 0.005 0.000 0.224 557 L C 1.547 178.426 176.870 0.016 0.000 1.148 557 L CA 0.615 55.435 54.840 -0.033 0.000 0.825 557 L CB -0.466 41.453 42.059 -0.234 0.000 0.937 557 L HN 0.112 nan 8.230 nan 0.000 0.450 558 G N 0.575 109.404 108.800 0.049 0.000 2.198 558 G HA2 -0.282 3.680 3.960 0.005 0.000 0.260 558 G HA3 -0.282 3.680 3.960 0.005 0.000 0.260 558 G C 0.071 175.012 174.900 0.068 0.000 1.025 558 G CA -0.028 45.120 45.100 0.079 0.000 0.769 558 G HN 0.263 nan 8.290 nan 0.000 0.507 559 L N -0.512 120.709 121.223 -0.003 0.000 2.343 559 L HA 0.781 5.124 4.340 0.005 0.000 0.275 559 L C 0.585 177.342 176.870 -0.188 0.000 1.056 559 L CA -0.640 54.123 54.840 -0.127 0.000 0.804 559 L CB 1.641 43.627 42.059 -0.122 0.000 1.203 559 L HN 0.478 nan 8.230 nan 0.000 0.440 560 K N 1.115 121.230 120.400 -0.476 0.000 2.579 560 K HA 0.550 4.872 4.320 0.005 0.000 0.284 560 K C -1.939 174.641 176.600 -0.032 0.000 0.990 560 K CA -1.070 55.079 56.287 -0.229 0.000 0.880 560 K CB 2.348 34.661 32.500 -0.312 0.000 1.488 560 K HN 0.561 nan 8.250 nan 0.000 0.425 561 W N 1.889 123.178 121.300 -0.018 0.000 3.137 561 W HA 0.357 5.020 4.660 0.005 0.000 0.324 561 W C -1.328 175.289 176.519 0.163 0.000 1.253 561 W CA -0.860 56.552 57.345 0.112 0.000 1.183 561 W CB 1.731 31.142 29.460 -0.081 0.000 1.424 561 W HN 0.716 nan 8.180 nan 0.000 0.566 562 Y N 0.283 120.547 120.300 -0.060 0.000 2.301 562 Y HA 0.570 5.122 4.550 0.005 0.000 0.328 562 Y C 0.978 177.097 175.900 0.364 0.000 1.242 562 Y CA -0.040 58.082 58.100 0.037 0.000 1.323 562 Y CB 0.384 38.729 38.460 -0.192 0.000 1.266 562 Y HN 0.429 nan 8.280 nan 0.000 0.527 563 G N 1.517 110.558 108.800 0.402 0.000 2.777 563 G HA2 0.057 4.020 3.960 0.005 0.000 0.211 563 G HA3 0.057 4.020 3.960 0.005 0.000 0.211 563 G C -0.407 174.834 174.900 0.568 0.000 1.149 563 G CA -0.037 45.365 45.100 0.504 0.000 0.785 563 G HN 0.524 nan 8.290 nan 0.000 0.536 564 L N 2.384 123.899 121.223 0.486 0.000 2.276 564 L HA 0.500 4.842 4.340 0.005 0.000 0.286 564 L C -2.384 174.630 176.870 0.240 0.000 1.024 564 L CA -2.696 52.322 54.840 0.296 0.000 0.826 564 L CB 1.738 43.898 42.059 0.167 0.000 1.211 564 L HN -0.199 nan 8.230 nan 0.000 0.422 565 P HA 0.359 nan 4.420 nan 0.000 0.295 565 P C -1.417 175.762 177.300 -0.201 0.000 1.354 565 P CA -0.354 62.594 63.100 -0.253 0.000 0.814 565 P CB 1.387 32.515 31.700 -0.955 0.000 0.935 566 A N 4.575 127.279 122.820 -0.193 0.000 2.483 566 A HA 0.388 4.710 4.320 0.005 0.000 0.308 566 A C -0.139 177.176 177.584 -0.448 0.000 1.291 566 A CA -0.685 51.159 52.037 -0.322 0.000 0.774 566 A CB 0.628 19.451 19.000 -0.296 0.000 1.134 566 A HN 0.303 nan 8.150 nan 0.000 0.471 567 V N 2.885 122.369 119.914 -0.717 0.000 2.540 567 V HA 0.138 4.261 4.120 0.005 0.000 0.297 567 V C 1.302 176.940 176.094 -0.760 0.000 1.024 567 V CA 1.463 63.295 62.300 -0.779 0.000 1.105 567 V CB 0.908 32.068 31.823 -1.104 0.000 0.938 567 V HN 1.077 nan 8.190 nan 0.000 0.482 568 S N 1.820 117.281 115.700 -0.398 0.000 2.666 568 S HA 0.062 4.534 4.470 0.005 0.000 0.239 568 S C 0.818 175.350 174.600 -0.112 0.000 1.031 568 S CA -0.020 58.037 58.200 -0.239 0.000 1.015 568 S CB -0.078 63.022 63.200 -0.167 0.000 0.981 568 S HN 0.820 nan 8.310 nan 0.000 0.547 569 N N 1.155 119.788 118.700 -0.112 0.000 2.214 569 N HA 0.303 5.046 4.740 0.005 0.000 0.214 569 N C -0.005 175.512 175.510 0.012 0.000 1.132 569 N CA -0.310 52.714 53.050 -0.044 0.000 0.856 569 N CB -0.261 38.196 38.487 -0.050 0.000 1.020 569 N HN 0.385 nan 8.380 nan 0.000 0.509 570 M N 0.072 119.697 119.600 0.042 0.000 2.494 570 M HA 0.351 4.834 4.480 0.005 0.000 0.300 570 M C -0.811 175.595 176.300 0.177 0.000 1.189 570 M CA -1.138 54.231 55.300 0.115 0.000 0.982 570 M CB 1.484 34.174 32.600 0.149 0.000 1.534 570 M HN -0.024 nan 8.290 nan 0.000 0.488 571 L N 2.435 123.759 121.223 0.168 0.000 2.296 571 L HA 0.527 4.869 4.340 0.005 0.000 0.286 571 L C -1.394 175.588 176.870 0.188 0.000 1.023 571 L CA -0.652 54.284 54.840 0.161 0.000 0.812 571 L CB 1.263 43.367 42.059 0.076 0.000 1.223 571 L HN 0.579 nan 8.230 nan 0.000 0.421 572 L N 4.963 126.311 121.223 0.209 0.000 2.257 572 L HA 0.491 4.833 4.340 0.005 0.000 0.290 572 L C -0.333 176.554 176.870 0.030 0.000 1.044 572 L CA 0.279 55.136 54.840 0.028 0.000 0.810 572 L CB 0.888 42.982 42.059 0.058 0.000 1.193 572 L HN 0.791 nan 8.230 nan 0.000 0.425 573 E N 5.915 126.051 120.200 -0.108 0.000 2.133 573 E HA 0.495 4.848 4.350 0.005 0.000 0.274 573 E C -1.406 175.107 176.600 -0.145 0.000 0.930 573 E CA -0.504 55.845 56.400 -0.084 0.000 0.770 573 E CB 0.990 30.635 29.700 -0.092 0.000 1.104 573 E HN 0.716 nan 8.360 nan 0.000 0.403 574 I N 3.339 123.826 120.570 -0.138 0.000 2.478 574 I HA 0.295 4.468 4.170 0.005 0.000 0.287 574 I C 0.623 176.480 176.117 -0.433 0.000 1.042 574 I CA -0.679 60.407 61.300 -0.358 0.000 1.067 574 I CB 2.008 39.779 38.000 -0.382 0.000 1.233 574 I HN 0.868 nan 8.210 nan 0.000 0.431 575 G N 4.178 112.692 108.800 -0.477 0.000 2.305 575 G HA2 -0.134 3.829 3.960 0.005 0.000 0.287 575 G HA3 -0.134 3.829 3.960 0.005 0.000 0.287 575 G C 1.031 175.941 174.900 0.016 0.000 1.036 575 G CA 0.723 45.738 45.100 -0.142 0.000 0.887 575 G HN 1.579 nan 8.290 nan 0.000 0.505 576 G N -2.015 106.759 108.800 -0.043 0.000 2.184 576 G HA2 -0.265 3.698 3.960 0.005 0.000 0.264 576 G HA3 -0.265 3.698 3.960 0.005 0.000 0.264 576 G C 0.509 175.359 174.900 -0.084 0.000 0.975 576 G CA 0.676 45.763 45.100 -0.022 0.000 0.642 576 G HN 1.355 nan 8.290 nan 0.000 0.536 577 L N 0.714 121.832 121.223 -0.175 0.000 2.350 577 L HA 0.518 4.861 4.340 0.005 0.000 0.275 577 L C 0.308 176.958 176.870 -0.368 0.000 1.099 577 L CA -0.499 54.137 54.840 -0.340 0.000 0.808 577 L CB 1.057 42.809 42.059 -0.512 0.000 1.149 577 L HN 0.180 nan 8.230 nan 0.000 0.442 578 E N 3.202 123.135 120.200 -0.445 0.000 2.129 578 E HA 0.317 4.669 4.350 0.005 0.000 0.268 578 E C -1.395 174.930 176.600 -0.458 0.000 0.900 578 E CA -0.327 55.879 56.400 -0.322 0.000 0.755 578 E CB 1.249 30.849 29.700 -0.167 0.000 1.117 578 E HN 0.297 nan 8.360 nan 0.000 0.410 579 F N 2.068 121.988 119.950 -0.050 0.000 2.309 579 F HA 0.081 4.610 4.527 0.004 0.000 0.366 579 F C 1.570 177.403 175.800 0.054 0.000 1.104 579 F CA -0.477 57.517 58.000 -0.010 0.000 1.179 579 F CB 0.926 39.903 39.000 -0.038 0.000 1.437 579 F HN 0.420 nan 8.300 nan 0.000 0.528 580 S N 1.107 116.907 115.700 0.166 0.000 2.474 580 S HA 0.128 4.600 4.470 0.005 0.000 0.235 580 S C 0.870 175.590 174.600 0.200 0.000 0.997 580 S CA 0.352 58.642 58.200 0.151 0.000 0.949 580 S CB 0.007 63.270 63.200 0.105 0.000 0.766 580 S HN 0.468 nan 8.310 nan 0.000 0.517 581 A N 0.922 123.914 122.820 0.288 0.000 2.363 581 A HA 0.592 4.915 4.320 0.005 0.000 0.296 581 A C -0.071 177.745 177.584 0.387 0.000 1.237 581 A CA -0.638 51.606 52.037 0.344 0.000 0.773 581 A CB 0.308 19.553 19.000 0.408 0.000 1.153 581 A HN 0.984 nan 8.150 nan 0.000 0.473 582 C N 0.827 120.304 119.300 0.295 0.000 3.327 582 C HA 0.457 4.919 4.460 0.005 0.000 0.192 582 C C -2.710 172.418 174.990 0.230 0.000 1.603 582 C CA -1.870 57.295 59.018 0.245 0.000 1.222 582 C CB -0.332 27.590 27.740 0.303 0.000 1.981 582 C HN 0.575 nan 8.230 nan 0.000 0.563 583 P HA 0.228 nan 4.420 nan 0.000 0.262 583 P C -0.581 176.762 177.300 0.071 0.000 1.182 583 P CA 1.147 64.230 63.100 -0.030 0.000 0.761 583 P CB 0.299 31.965 31.700 -0.056 0.000 0.795 584 F N 0.017 119.895 119.950 -0.119 0.000 2.599 584 F HA 0.770 5.300 4.527 0.004 0.000 0.311 584 F C -0.785 174.914 175.800 -0.167 0.000 1.076 584 F CA -1.207 56.727 58.000 -0.111 0.000 0.937 584 F CB 1.661 40.454 39.000 -0.345 0.000 1.282 584 F HN 0.391 nan 8.300 nan 0.000 0.460 585 S N 0.318 116.093 115.700 0.126 0.000 2.556 585 S HA 0.909 5.381 4.470 0.005 0.000 0.271 585 S C -0.697 173.861 174.600 -0.071 0.000 1.135 585 S CA -0.195 58.003 58.200 -0.004 0.000 0.858 585 S CB 1.432 64.675 63.200 0.073 0.000 1.114 585 S HN 1.415 nan 8.310 nan 0.000 0.468 586 G N 0.186 108.891 108.800 -0.158 0.000 3.244 586 G HA2 0.749 4.712 3.960 0.005 0.000 0.197 586 G HA3 0.749 4.712 3.960 0.005 0.000 0.197 586 G C -1.225 173.687 174.900 0.021 0.000 1.531 586 G CA -0.259 44.675 45.100 -0.276 0.000 0.747 586 G HN 1.144 nan 8.290 nan 0.000 0.763 587 W N -1.794 119.512 121.300 0.009 0.000 3.074 587 W HA 0.772 5.434 4.660 0.004 0.000 0.332 587 W C -1.629 174.897 176.519 0.012 0.000 1.253 587 W CA -2.171 55.197 57.345 0.037 0.000 1.180 587 W CB 0.377 29.903 29.460 0.109 0.000 1.445 587 W HN 0.414 nan 8.180 nan 0.000 0.573 588 Y N 2.462 122.973 120.300 0.350 0.000 2.326 588 Y HA 0.316 4.869 4.550 0.004 0.000 0.333 588 Y C 0.878 176.852 175.900 0.122 0.000 1.240 588 Y CA -0.595 57.586 58.100 0.134 0.000 1.365 588 Y CB 1.271 39.711 38.460 -0.034 0.000 1.289 588 Y HN 0.428 nan 8.280 nan 0.000 0.548 589 M N 2.231 121.987 119.600 0.260 0.000 2.180 589 M HA 0.339 4.821 4.480 0.005 0.000 0.350 589 M C 1.104 177.405 176.300 0.000 0.000 1.125 589 M CA -0.036 55.343 55.300 0.132 0.000 1.031 589 M CB 1.264 33.917 32.600 0.088 0.000 1.623 589 M HN 0.874 nan 8.290 nan 0.000 0.451 590 G N 1.619 110.371 108.800 -0.080 0.000 2.547 590 G HA2 -0.325 3.638 3.960 0.005 0.000 0.221 590 G HA3 -0.325 3.638 3.960 0.005 0.000 0.221 590 G C 1.150 175.886 174.900 -0.273 0.000 1.140 590 G CA 1.802 46.764 45.100 -0.229 0.000 0.760 590 G HN 0.888 nan 8.290 nan 0.000 0.583 591 T N -1.110 113.327 114.554 -0.196 0.000 2.977 591 T HA 0.007 4.359 4.350 0.005 0.000 0.271 591 T C 1.911 176.451 174.700 -0.266 0.000 1.105 591 T CA 1.576 63.524 62.100 -0.254 0.000 1.116 591 T CB -0.217 68.468 68.868 -0.305 0.000 0.878 591 T HN 0.543 nan 8.240 nan 0.000 0.509 592 E N 0.836 120.899 120.200 -0.229 0.000 2.110 592 E HA -0.010 4.342 4.350 0.005 0.000 0.193 592 E C 1.989 178.325 176.600 -0.440 0.000 0.988 592 E CA 1.275 57.556 56.400 -0.199 0.000 0.804 592 E CB -0.259 29.477 29.700 0.060 0.000 0.745 592 E HN 0.595 nan 8.360 nan 0.000 0.458 593 I N 0.264 120.396 120.570 -0.730 0.000 2.270 593 I HA -0.052 4.121 4.170 0.005 0.000 0.239 593 I C 2.587 178.110 176.117 -0.990 0.000 1.080 593 I CA 0.947 61.518 61.300 -1.215 0.000 1.383 593 I CB -0.489 36.622 38.000 -1.481 0.000 1.097 593 I HN 0.098 nan 8.210 nan 0.000 0.420 594 G N 0.540 108.976 108.800 -0.607 0.000 2.422 594 G HA2 -0.123 3.840 3.960 0.005 0.000 0.218 594 G HA3 -0.123 3.840 3.960 0.005 0.000 0.218 594 G C 1.584 176.407 174.900 -0.128 0.000 1.146 594 G CA 1.057 46.002 45.100 -0.259 0.000 0.769 594 G HN 0.221 nan 8.290 nan 0.000 0.547 595 V N 0.310 120.106 119.914 -0.197 0.000 2.391 595 V HA 0.063 4.185 4.120 0.005 0.000 0.237 595 V C 2.802 178.824 176.094 -0.120 0.000 1.046 595 V CA 0.976 63.193 62.300 -0.138 0.000 1.053 595 V CB -0.358 31.355 31.823 -0.182 0.000 0.704 595 V HN 0.110 nan 8.190 nan 0.000 0.475 596 R N 0.799 121.197 120.500 -0.169 0.000 2.056 596 R HA -0.059 4.284 4.340 0.005 0.000 0.227 596 R C 1.978 178.231 176.300 -0.080 0.000 1.149 596 R CA 1.611 57.638 56.100 -0.120 0.000 0.937 596 R CB -1.235 28.987 30.300 -0.130 0.000 0.835 596 R HN 0.483 nan 8.270 nan 0.000 0.430 597 D N 0.152 120.426 120.400 -0.210 0.000 2.123 597 D HA -0.160 4.483 4.640 0.005 0.000 0.196 597 D C 2.065 178.430 176.300 0.107 0.000 0.992 597 D CA 1.334 55.224 54.000 -0.184 0.000 0.833 597 D CB -0.233 40.045 40.800 -0.870 0.000 0.954 597 D HN 0.394 nan 8.370 nan 0.000 0.455 598 Y N -0.463 119.766 120.300 -0.118 0.000 2.347 598 Y HA -0.005 4.547 4.550 0.004 0.000 0.294 598 Y C 2.334 178.285 175.900 0.085 0.000 1.117 598 Y CA 0.125 58.239 58.100 0.024 0.000 1.184 598 Y CB 0.363 38.802 38.460 -0.036 0.000 1.047 598 Y HN 0.013 nan 8.280 nan 0.000 0.546 599 C N -0.741 118.673 119.300 0.190 0.000 3.065 599 C HA 0.151 4.613 4.460 0.005 0.000 0.285 599 C C 0.263 175.294 174.990 0.069 0.000 1.257 599 C CA -0.706 58.382 59.018 0.117 0.000 1.691 599 C CB -0.771 27.012 27.740 0.071 0.000 2.089 599 C HN 0.235 nan 8.230 nan 0.000 0.630 600 D N 2.034 122.469 120.400 0.059 0.000 2.488 600 D HA 0.013 4.656 4.640 0.005 0.000 0.238 600 D C 1.068 177.400 176.300 0.054 0.000 1.138 600 D CA 0.442 54.463 54.000 0.034 0.000 0.873 600 D CB 0.491 41.310 40.800 0.033 0.000 1.183 600 D HN 0.195 nan 8.370 nan 0.000 0.458 601 N N 0.555 119.276 118.700 0.035 0.000 2.205 601 N HA -0.121 4.621 4.740 0.005 0.000 0.186 601 N C 0.915 176.448 175.510 0.039 0.000 1.015 601 N CA 0.746 53.820 53.050 0.040 0.000 0.862 601 N CB 0.068 38.572 38.487 0.029 0.000 0.986 601 N HN 0.177 nan 8.380 nan 0.000 0.429 602 S N 0.180 115.901 115.700 0.035 0.000 2.605 602 S HA 0.207 4.679 4.470 0.005 0.000 0.217 602 S C 0.974 175.593 174.600 0.032 0.000 0.958 602 S CA -0.102 58.116 58.200 0.029 0.000 0.919 602 S CB 0.797 64.014 63.200 0.029 0.000 0.780 602 S HN 0.176 nan 8.310 nan 0.000 0.507 603 R N -0.037 120.496 120.500 0.056 0.000 2.769 603 R HA 0.369 4.712 4.340 0.005 0.000 0.117 603 R C 0.676 177.001 176.300 0.041 0.000 1.152 603 R CA -0.507 55.641 56.100 0.081 0.000 0.887 603 R CB -1.004 29.405 30.300 0.183 0.000 1.099 603 R HN 0.175 nan 8.270 nan 0.000 0.398 604 Y N 1.647 122.061 120.300 0.189 0.000 2.574 604 Y HA -0.082 4.470 4.550 0.004 0.000 0.294 604 Y C 0.595 176.562 175.900 0.111 0.000 1.142 604 Y CA 0.764 58.968 58.100 0.173 0.000 1.314 604 Y CB -0.460 38.163 38.460 0.271 0.000 0.991 604 Y HN 0.475 nan 8.280 nan 0.000 0.555 605 N N 1.079 119.904 118.700 0.209 0.000 2.696 605 N HA -0.237 4.505 4.740 0.005 0.000 0.271 605 N C 0.403 175.998 175.510 0.141 0.000 0.997 605 N CA 0.844 53.978 53.050 0.142 0.000 0.801 605 N CB -1.152 37.390 38.487 0.091 0.000 0.913 605 N HN 0.671 nan 8.380 nan 0.000 0.557 606 I N -2.767 117.893 120.570 0.150 0.000 3.883 606 I HA 0.084 4.257 4.170 0.005 0.000 0.326 606 I C 1.551 177.741 176.117 0.122 0.000 1.283 606 I CA -0.363 61.001 61.300 0.107 0.000 1.161 606 I CB -0.114 37.907 38.000 0.034 0.000 1.012 606 I HN 0.164 nan 8.210 nan 0.000 0.421 607 L N 1.325 122.640 121.223 0.153 0.000 2.021 607 L HA -0.217 4.125 4.340 0.005 0.000 0.215 607 L C 2.731 179.785 176.870 0.307 0.000 1.074 607 L CA 1.873 56.836 54.840 0.205 0.000 0.760 607 L CB -0.701 41.445 42.059 0.145 0.000 0.889 607 L HN 0.358 nan 8.230 nan 0.000 0.433 608 E N -0.155 120.221 120.200 0.294 0.000 2.021 608 E HA -0.324 4.028 4.350 0.005 0.000 0.200 608 E C 2.051 178.688 176.600 0.063 0.000 1.015 608 E CA 1.826 58.351 56.400 0.208 0.000 0.824 608 E CB -0.242 29.522 29.700 0.107 0.000 0.762 608 E HN 0.502 nan 8.360 nan 0.000 0.454 609 E N 0.791 121.010 120.200 0.031 0.000 2.070 609 E HA -0.213 4.139 4.350 0.005 0.000 0.197 609 E C 2.199 178.767 176.600 -0.053 0.000 1.004 609 E CA 1.646 58.025 56.400 -0.035 0.000 0.805 609 E CB 0.041 29.725 29.700 -0.026 0.000 0.744 609 E HN 0.032 nan 8.360 nan 0.000 0.451 610 V N 1.206 121.142 119.914 0.038 0.000 2.407 610 V HA -0.281 3.841 4.120 0.005 0.000 0.248 610 V C 2.485 178.622 176.094 0.072 0.000 1.055 610 V CA 1.772 64.139 62.300 0.111 0.000 1.049 610 V CB -0.854 31.109 31.823 0.233 0.000 0.662 610 V HN 0.489 nan 8.190 nan 0.000 0.455 611 A N -0.169 122.723 122.820 0.120 0.000 1.883 611 A HA -0.253 4.070 4.320 0.005 0.000 0.217 611 A C 2.287 179.811 177.584 -0.100 0.000 1.186 611 A CA 2.075 54.182 52.037 0.117 0.000 0.624 611 A CB -0.432 18.721 19.000 0.255 0.000 0.822 611 A HN 0.550 nan 8.150 nan 0.000 0.444 612 K N -0.224 120.070 120.400 -0.177 0.000 1.978 612 K HA -0.166 4.157 4.320 0.005 0.000 0.214 612 K C 2.038 178.422 176.600 -0.361 0.000 1.049 612 K CA 1.553 57.688 56.287 -0.253 0.000 0.939 612 K CB -0.251 32.112 32.500 -0.227 0.000 0.721 612 K HN 0.219 nan 8.250 nan 0.000 0.441 613 K N 0.683 120.767 120.400 -0.526 0.000 2.144 613 K HA -0.175 4.148 4.320 0.005 0.000 0.209 613 K C 1.933 177.950 176.600 -0.973 0.000 1.047 613 K CA 1.672 57.367 56.287 -0.987 0.000 0.927 613 K CB -0.339 31.103 32.500 -1.764 0.000 0.716 613 K HN 0.334 nan 8.250 nan 0.000 0.454 614 M N 0.369 119.612 119.600 -0.596 0.000 2.595 614 M HA -0.047 4.436 4.480 0.005 0.000 0.248 614 M C -0.252 175.907 176.300 -0.236 0.000 1.119 614 M CA 0.247 55.341 55.300 -0.343 0.000 1.079 614 M CB -0.357 32.197 32.600 -0.077 0.000 1.472 614 M HN 0.054 nan 8.290 nan 0.000 0.501 615 D N 1.827 122.073 120.400 -0.257 0.000 2.737 615 D HA -0.160 4.483 4.640 0.005 0.000 0.238 615 D C -1.039 175.192 176.300 -0.116 0.000 1.157 615 D CA 0.429 54.316 54.000 -0.188 0.000 0.694 615 D CB -0.727 39.969 40.800 -0.174 0.000 1.021 615 D HN 0.307 nan 8.370 nan 0.000 0.420 616 L N 0.480 121.646 121.223 -0.096 0.000 2.360 616 L HA 0.341 4.683 4.340 0.005 0.000 0.271 616 L C 0.896 177.714 176.870 -0.087 0.000 1.057 616 L CA -0.924 53.902 54.840 -0.023 0.000 0.803 616 L CB 0.938 43.056 42.059 0.097 0.000 1.207 616 L HN 0.104 nan 8.230 nan 0.000 0.445 617 D N 2.617 122.998 120.400 -0.032 0.000 2.367 617 D HA 0.056 4.699 4.640 0.005 0.000 0.255 617 D C 0.459 176.657 176.300 -0.170 0.000 1.300 617 D CA 0.334 54.291 54.000 -0.072 0.000 0.959 617 D CB 0.679 41.479 40.800 -0.001 0.000 1.064 617 D HN 0.364 nan 8.370 nan 0.000 0.509 618 M N 2.731 122.083 119.600 -0.413 0.000 2.505 618 M HA 0.128 4.611 4.480 0.005 0.000 0.230 618 M C 1.706 177.730 176.300 -0.460 0.000 1.153 618 M CA -0.106 54.659 55.300 -0.891 0.000 0.997 618 M CB 0.452 32.380 32.600 -1.120 0.000 1.606 618 M HN 0.185 nan 8.290 nan 0.000 0.481 619 R N 1.670 122.050 120.500 -0.199 0.000 2.073 619 R HA -0.019 4.324 4.340 0.005 0.000 0.229 619 R C 0.378 176.685 176.300 0.013 0.000 1.120 619 R CA 0.977 57.026 56.100 -0.085 0.000 0.967 619 R CB 0.054 30.321 30.300 -0.054 0.000 0.862 619 R HN 0.321 nan 8.270 nan 0.000 0.436 620 K N -0.045 120.403 120.400 0.079 0.000 2.397 620 K HA 0.237 4.560 4.320 0.005 0.000 0.253 620 K C 0.446 177.200 176.600 0.257 0.000 0.932 620 K CA -0.331 56.041 56.287 0.141 0.000 0.795 620 K CB 1.994 34.546 32.500 0.087 0.000 1.159 620 K HN -0.115 nan 8.250 nan 0.000 0.424 621 T N -1.170 113.529 114.554 0.242 0.000 2.778 621 T HA -0.262 4.090 4.350 0.005 0.000 0.269 621 T C 1.826 176.588 174.700 0.103 0.000 1.050 621 T CA 1.945 64.153 62.100 0.180 0.000 1.137 621 T CB -0.665 68.245 68.868 0.069 0.000 0.860 621 T HN 0.689 nan 8.240 nan 0.000 0.468 622 S N 1.932 117.688 115.700 0.093 0.000 2.537 622 S HA -0.086 4.387 4.470 0.005 0.000 0.240 622 S C 2.087 176.736 174.600 0.082 0.000 0.981 622 S CA 0.926 59.164 58.200 0.064 0.000 0.948 622 S CB -0.960 62.271 63.200 0.051 0.000 0.759 622 S HN 0.838 nan 8.310 nan 0.000 0.531 623 S N 1.598 117.382 115.700 0.141 0.000 2.489 623 S HA 0.222 4.694 4.470 0.005 0.000 0.228 623 S C 1.006 175.687 174.600 0.136 0.000 0.995 623 S CA 0.332 58.622 58.200 0.150 0.000 0.934 623 S CB -0.921 62.404 63.200 0.208 0.000 0.771 623 S HN 0.641 nan 8.310 nan 0.000 0.522 624 L N 0.692 121.967 121.223 0.087 0.000 3.865 624 L HA -0.170 4.173 4.340 0.005 0.000 0.408 624 L C 1.651 178.524 176.870 0.005 0.000 1.209 624 L CA 0.668 55.498 54.840 -0.017 0.000 0.940 624 L CB -2.513 39.549 42.059 0.005 0.000 1.971 624 L HN 0.733 nan 8.230 nan 0.000 0.899 625 W N 0.143 121.459 121.300 0.026 0.000 2.342 625 W HA -0.179 4.483 4.660 0.005 0.000 0.297 625 W C 1.731 178.275 176.519 0.042 0.000 1.213 625 W CA 1.453 58.816 57.345 0.031 0.000 1.251 625 W CB -0.747 28.722 29.460 0.016 0.000 1.136 625 W HN 0.275 nan 8.180 nan 0.000 0.526 626 K N 1.007 120.920 120.400 -0.812 0.000 2.057 626 K HA -0.165 4.157 4.320 0.005 0.000 0.207 626 K C 1.544 177.998 176.600 -0.243 0.000 1.049 626 K CA 2.355 58.214 56.287 -0.712 0.000 0.931 626 K CB -0.353 31.569 32.500 -0.963 0.000 0.714 626 K HN 0.041 nan 8.250 nan 0.000 0.440 627 D N 0.542 120.826 120.400 -0.193 0.000 2.144 627 D HA -0.151 4.491 4.640 0.005 0.000 0.199 627 D C 1.945 178.252 176.300 0.012 0.000 0.984 627 D CA 1.039 54.993 54.000 -0.076 0.000 0.834 627 D CB 0.023 40.786 40.800 -0.062 0.000 0.955 627 D HN 0.213 nan 8.370 nan 0.000 0.465 628 Q N 0.089 119.924 119.800 0.057 0.000 2.046 628 Q HA -0.058 4.284 4.340 0.005 0.000 0.200 628 Q C 2.307 178.416 176.000 0.182 0.000 0.975 628 Q CA 1.290 57.171 55.803 0.129 0.000 0.836 628 Q CB -0.163 28.672 28.738 0.162 0.000 0.896 628 Q HN 0.314 nan 8.270 nan 0.000 0.428 629 A N 0.821 123.762 122.820 0.201 0.000 1.969 629 A HA -0.165 4.158 4.320 0.005 0.000 0.218 629 A C 2.028 179.746 177.584 0.224 0.000 1.169 629 A CA 0.951 53.146 52.037 0.262 0.000 0.635 629 A CB -0.540 18.629 19.000 0.281 0.000 0.810 629 A HN 0.336 nan 8.150 nan 0.000 0.445 630 L N 0.043 121.343 121.223 0.127 0.000 2.012 630 L HA -0.134 4.209 4.340 0.005 0.000 0.210 630 L C 2.389 179.319 176.870 0.100 0.000 1.073 630 L CA 2.064 56.957 54.840 0.089 0.000 0.748 630 L CB -0.601 41.463 42.059 0.009 0.000 0.891 630 L HN 0.158 nan 8.230 nan 0.000 0.431 631 V N -0.161 119.813 119.914 0.100 0.000 2.343 631 V HA -0.236 3.886 4.120 0.005 0.000 0.247 631 V C 2.660 178.829 176.094 0.125 0.000 1.051 631 V CA 1.781 64.140 62.300 0.098 0.000 1.036 631 V CB -0.747 31.136 31.823 0.099 0.000 0.654 631 V HN 0.463 nan 8.190 nan 0.000 0.451 632 E N -0.016 120.309 120.200 0.210 0.000 2.072 632 E HA -0.142 4.211 4.350 0.005 0.000 0.191 632 E C 2.158 178.898 176.600 0.232 0.000 0.985 632 E CA 1.255 57.828 56.400 0.289 0.000 0.801 632 E CB -0.322 29.661 29.700 0.472 0.000 0.750 632 E HN 0.578 nan 8.360 nan 0.000 0.452 633 I N 1.338 122.089 120.570 0.301 0.000 2.226 633 I HA -0.303 3.870 4.170 0.005 0.000 0.245 633 I C 1.742 177.930 176.117 0.118 0.000 1.100 633 I CA 1.214 62.711 61.300 0.328 0.000 1.374 633 I CB -0.272 37.957 38.000 0.382 0.000 1.057 633 I HN 0.058 nan 8.210 nan 0.000 0.413 634 N N 0.578 119.316 118.700 0.063 0.000 2.270 634 N HA -0.049 4.693 4.740 0.005 0.000 0.181 634 N C 1.848 177.324 175.510 -0.056 0.000 1.016 634 N CA 0.903 53.943 53.050 -0.015 0.000 0.870 634 N CB -0.062 38.415 38.487 -0.016 0.000 0.979 634 N HN 0.283 nan 8.380 nan 0.000 0.431 635 I N 0.383 120.906 120.570 -0.078 0.000 2.252 635 I HA -0.235 3.938 4.170 0.005 0.000 0.245 635 I C 2.229 178.179 176.117 -0.278 0.000 1.102 635 I CA 0.726 61.918 61.300 -0.181 0.000 1.385 635 I CB -0.222 37.618 38.000 -0.266 0.000 1.064 635 I HN 0.170 nan 8.210 nan 0.000 0.414 636 A N 0.339 122.937 122.820 -0.370 0.000 1.877 636 A HA -0.168 4.155 4.320 0.005 0.000 0.216 636 A C 2.411 179.908 177.584 -0.145 0.000 1.186 636 A CA 1.773 53.544 52.037 -0.443 0.000 0.620 636 A CB -1.015 17.416 19.000 -0.950 0.000 0.822 636 A HN 0.224 nan 8.150 nan 0.000 0.443 637 V N 0.135 119.998 119.914 -0.084 0.000 2.287 637 V HA -0.279 3.844 4.120 0.005 0.000 0.248 637 V C 2.598 178.662 176.094 -0.051 0.000 1.053 637 V CA 2.107 64.383 62.300 -0.040 0.000 1.027 637 V CB -0.762 30.956 31.823 -0.176 0.000 0.646 637 V HN 0.568 nan 8.190 nan 0.000 0.447 638 L N -1.516 119.657 121.223 -0.083 0.000 2.093 638 L HA -0.199 4.144 4.340 0.005 0.000 0.208 638 L C 2.474 179.364 176.870 0.033 0.000 1.085 638 L CA 1.869 56.680 54.840 -0.048 0.000 0.755 638 L CB -0.702 41.332 42.059 -0.043 0.000 0.904 638 L HN 0.416 nan 8.230 nan 0.000 0.435 639 Y N 0.754 120.986 120.300 -0.114 0.000 2.114 639 Y HA -0.268 4.285 4.550 0.005 0.000 0.284 639 Y C 2.790 178.661 175.900 -0.048 0.000 1.143 639 Y CA 1.706 59.732 58.100 -0.122 0.000 1.135 639 Y CB -0.375 37.938 38.460 -0.244 0.000 0.980 639 Y HN 0.065 nan 8.280 nan 0.000 0.499 640 S N 0.205 115.837 115.700 -0.114 0.000 2.370 640 S HA -0.183 4.290 4.470 0.005 0.000 0.226 640 S C 1.829 176.386 174.600 -0.071 0.000 1.033 640 S CA 1.543 59.657 58.200 -0.144 0.000 1.011 640 S CB -0.802 62.426 63.200 0.047 0.000 0.852 640 S HN 0.419 nan 8.310 nan 0.000 0.457 641 F N 2.054 121.921 119.950 -0.138 0.000 2.102 641 F HA -0.099 4.431 4.527 0.005 0.000 0.298 641 F C 2.675 178.402 175.800 -0.122 0.000 1.105 641 F CA 1.137 59.081 58.000 -0.093 0.000 1.239 641 F CB -0.736 38.235 39.000 -0.049 0.000 0.991 641 F HN 0.221 nan 8.300 nan 0.000 0.474 642 Q N -0.722 119.098 119.800 0.034 0.000 2.084 642 Q HA -0.155 4.187 4.340 0.005 0.000 0.202 642 Q C 2.328 178.245 176.000 -0.138 0.000 0.978 642 Q CA 1.797 57.570 55.803 -0.049 0.000 0.844 642 Q CB -0.450 28.259 28.738 -0.049 0.000 0.898 642 Q HN 0.267 nan 8.270 nan 0.000 0.426 643 S N 1.236 116.777 115.700 -0.264 0.000 2.368 643 S HA -0.128 4.344 4.470 0.005 0.000 0.225 643 S C 1.084 175.567 174.600 -0.195 0.000 1.030 643 S CA 1.334 59.354 58.200 -0.299 0.000 0.999 643 S CB -0.145 62.747 63.200 -0.514 0.000 0.844 643 S HN 0.320 nan 8.310 nan 0.000 0.459 644 D N 0.677 120.966 120.400 -0.186 0.000 2.349 644 D HA 0.126 4.769 4.640 0.005 0.000 0.224 644 D C -0.017 176.205 176.300 -0.131 0.000 1.029 644 D CA 0.170 54.074 54.000 -0.159 0.000 0.879 644 D CB -0.107 40.573 40.800 -0.200 0.000 0.906 644 D HN 0.323 nan 8.370 nan 0.000 0.528 645 K N -0.524 119.810 120.400 -0.110 0.000 3.150 645 K HA -0.135 4.188 4.320 0.005 0.000 0.267 645 K C -0.943 175.609 176.600 -0.079 0.000 1.028 645 K CA 0.071 56.308 56.287 -0.084 0.000 0.753 645 K CB -1.687 30.766 32.500 -0.078 0.000 1.288 645 K HN 0.003 nan 8.250 nan 0.000 0.473 646 V N 1.303 121.175 119.914 -0.070 0.000 2.409 646 V HA 0.134 4.257 4.120 0.005 0.000 0.291 646 V C 0.755 176.908 176.094 0.098 0.000 1.020 646 V CA -0.751 61.526 62.300 -0.038 0.000 0.848 646 V CB 1.835 33.531 31.823 -0.212 0.000 0.990 646 V HN 0.301 nan 8.190 nan 0.000 0.430 647 T N 6.466 121.037 114.554 0.029 0.000 2.891 647 T HA 0.292 4.645 4.350 0.005 0.000 0.296 647 T C -0.228 174.545 174.700 0.121 0.000 1.025 647 T CA 1.117 63.174 62.100 -0.070 0.000 1.149 647 T CB -0.000 68.678 68.868 -0.316 0.000 1.007 647 T HN 0.602 nan 8.240 nan 0.000 0.528 648 I N 2.299 122.886 120.570 0.029 0.000 2.882 648 I HA 0.603 4.776 4.170 0.005 0.000 0.298 648 I C -1.651 174.505 176.117 0.065 0.000 1.462 648 I CA -0.891 60.477 61.300 0.114 0.000 1.000 648 I CB 1.851 39.868 38.000 0.029 0.000 1.340 648 I HN 0.461 nan 8.210 nan 0.000 0.462 649 V N 4.962 124.965 119.914 0.148 0.000 2.709 649 V HA 0.501 4.623 4.120 0.005 0.000 0.308 649 V C -1.244 174.905 176.094 0.092 0.000 1.062 649 V CA -0.267 62.116 62.300 0.139 0.000 0.901 649 V CB 2.296 34.283 31.823 0.273 0.000 1.003 649 V HN 0.885 nan 8.190 nan 0.000 0.425 650 D N 3.698 124.129 120.400 0.053 0.000 2.354 650 D HA 0.213 4.856 4.640 0.005 0.000 0.247 650 D C 1.257 177.563 176.300 0.011 0.000 1.138 650 D CA 0.071 54.085 54.000 0.023 0.000 0.958 650 D CB 0.525 41.306 40.800 -0.033 0.000 1.144 650 D HN 0.736 nan 8.370 nan 0.000 0.458 651 H N 0.004 119.000 119.070 -0.122 0.000 2.489 651 H HA -0.139 4.419 4.556 0.004 0.000 0.293 651 H C 0.930 176.151 175.328 -0.178 0.000 1.066 651 H CA 1.276 57.219 56.048 -0.175 0.000 1.305 651 H CB -0.543 29.063 29.762 -0.261 0.000 1.386 651 H HN 0.524 nan 8.280 nan 0.000 0.551 652 H N 1.218 120.128 119.070 -0.266 0.000 2.307 652 H HA 0.012 4.570 4.556 0.004 0.000 0.303 652 H C 2.409 177.727 175.328 -0.017 0.000 1.073 652 H CA 1.341 57.311 56.048 -0.130 0.000 1.338 652 H CB -0.002 29.649 29.762 -0.185 0.000 1.389 652 H HN 0.330 nan 8.280 nan 0.000 0.503 653 S N 1.068 116.829 115.700 0.101 0.000 2.353 653 S HA -0.174 4.299 4.470 0.005 0.000 0.222 653 S C 2.511 177.186 174.600 0.124 0.000 1.035 653 S CA 1.125 59.385 58.200 0.100 0.000 1.025 653 S CB -0.463 62.788 63.200 0.084 0.000 0.902 653 S HN 0.543 nan 8.310 nan 0.000 0.440 654 A N 1.685 124.580 122.820 0.124 0.000 1.883 654 A HA -0.174 4.149 4.320 0.005 0.000 0.217 654 A C 2.489 180.176 177.584 0.172 0.000 1.186 654 A CA 2.399 54.527 52.037 0.152 0.000 0.624 654 A CB -1.518 17.561 19.000 0.132 0.000 0.822 654 A HN 0.673 nan 8.150 nan 0.000 0.444 655 T N -2.391 112.251 114.554 0.147 0.000 2.857 655 T HA -0.105 4.248 4.350 0.005 0.000 0.266 655 T C 1.761 176.595 174.700 0.223 0.000 1.048 655 T CA 1.388 63.600 62.100 0.188 0.000 1.139 655 T CB -0.318 68.629 68.868 0.131 0.000 0.874 655 T HN 0.620 nan 8.240 nan 0.000 0.455 656 E N 1.125 121.429 120.200 0.173 0.000 2.058 656 E HA -0.153 4.200 4.350 0.005 0.000 0.194 656 E C 2.369 179.060 176.600 0.152 0.000 0.997 656 E CA 1.374 57.863 56.400 0.149 0.000 0.801 656 E CB -0.288 29.482 29.700 0.116 0.000 0.746 656 E HN 0.514 nan 8.360 nan 0.000 0.450 657 S N 0.045 115.844 115.700 0.164 0.000 2.370 657 S HA -0.159 4.314 4.470 0.005 0.000 0.226 657 S C 1.491 176.213 174.600 0.203 0.000 1.033 657 S CA 1.157 59.456 58.200 0.164 0.000 1.011 657 S CB -0.455 62.846 63.200 0.168 0.000 0.852 657 S HN 0.395 nan 8.310 nan 0.000 0.457 658 F N 2.301 122.323 119.950 0.121 0.000 2.171 658 F HA -0.111 4.418 4.527 0.004 0.000 0.300 658 F C 1.825 177.728 175.800 0.173 0.000 1.090 658 F CA 0.971 59.062 58.000 0.152 0.000 1.293 658 F CB -0.281 38.789 39.000 0.116 0.000 1.013 658 F HN 0.102 nan 8.300 nan 0.000 0.486 659 I N 0.718 121.352 120.570 0.108 0.000 2.163 659 I HA -0.308 3.865 4.170 0.005 0.000 0.243 659 I C 2.246 178.331 176.117 -0.054 0.000 1.085 659 I CA 1.619 62.926 61.300 0.012 0.000 1.347 659 I CB -1.319 36.745 38.000 0.106 0.000 1.044 659 I HN 0.194 nan 8.210 nan 0.000 0.408 660 K N -0.523 119.883 120.400 0.009 0.000 2.057 660 K HA -0.241 4.081 4.320 0.005 0.000 0.207 660 K C 2.169 178.757 176.600 -0.019 0.000 1.049 660 K CA 1.493 57.784 56.287 0.006 0.000 0.931 660 K CB -0.433 32.092 32.500 0.042 0.000 0.714 660 K HN 0.343 nan 8.250 nan 0.000 0.440 661 H N 0.956 119.958 119.070 -0.112 0.000 2.319 661 H HA -0.093 4.466 4.556 0.005 0.000 0.299 661 H C 2.048 177.260 175.328 -0.194 0.000 1.092 661 H CA 2.121 58.090 56.048 -0.132 0.000 1.302 661 H CB -0.070 29.607 29.762 -0.142 0.000 1.373 661 H HN 0.089 nan 8.280 nan 0.000 0.497 662 M N 0.148 119.449 119.600 -0.498 0.000 2.080 662 M HA -0.184 4.299 4.480 0.005 0.000 0.260 662 M C 1.971 178.200 176.300 -0.118 0.000 1.068 662 M CA 2.168 57.210 55.300 -0.431 0.000 1.109 662 M CB -0.043 32.287 32.600 -0.451 0.000 1.342 662 M HN 0.471 nan 8.290 nan 0.000 0.405 663 E N -0.000 120.135 120.200 -0.108 0.000 2.051 663 E HA -0.251 4.101 4.350 0.005 0.000 0.192 663 E C 1.770 178.364 176.600 -0.010 0.000 0.991 663 E CA 1.559 57.937 56.400 -0.037 0.000 0.799 663 E CB -0.611 29.059 29.700 -0.051 0.000 0.748 663 E HN 0.685 nan 8.360 nan 0.000 0.449 664 N N 0.640 119.299 118.700 -0.068 0.000 2.061 664 N HA -0.224 4.519 4.740 0.005 0.000 0.193 664 N C 1.738 177.205 175.510 -0.070 0.000 1.030 664 N CA 1.017 54.034 53.050 -0.055 0.000 0.856 664 N CB 0.141 38.597 38.487 -0.052 0.000 1.023 664 N HN 0.115 nan 8.380 nan 0.000 0.424 665 E N -0.165 119.927 120.200 -0.180 0.000 2.150 665 E HA -0.168 4.185 4.350 0.005 0.000 0.193 665 E C 1.677 178.196 176.600 -0.135 0.000 0.985 665 E CA 0.842 57.116 56.400 -0.210 0.000 0.814 665 E CB -0.330 29.127 29.700 -0.405 0.000 0.752 665 E HN 0.574 nan 8.360 nan 0.000 0.466 666 Y N 1.116 121.347 120.300 -0.116 0.000 2.200 666 Y HA -0.107 4.446 4.550 0.005 0.000 0.290 666 Y C 2.582 178.460 175.900 -0.036 0.000 1.137 666 Y CA 1.319 59.386 58.100 -0.054 0.000 1.163 666 Y CB -0.049 38.389 38.460 -0.036 0.000 0.988 666 Y HN -0.040 nan 8.280 nan 0.000 0.518 667 R N -0.843 119.723 120.500 0.109 0.000 2.062 667 R HA -0.167 4.176 4.340 0.005 0.000 0.231 667 R C 2.370 178.682 176.300 0.020 0.000 1.136 667 R CA 1.798 57.932 56.100 0.057 0.000 0.948 667 R CB -0.956 29.367 30.300 0.038 0.000 0.845 667 R HN 0.529 nan 8.270 nan 0.000 0.430 668 C N -1.102 118.199 119.300 0.001 0.000 2.563 668 C HA 0.297 4.760 4.460 0.005 0.000 0.268 668 C C 2.104 177.080 174.990 -0.023 0.000 1.365 668 C CA -0.233 58.784 59.018 -0.003 0.000 1.754 668 C CB -0.265 27.483 27.740 0.014 0.000 1.932 668 C HN 0.355 nan 8.230 nan 0.000 0.536 669 R N 0.015 120.479 120.500 -0.060 0.000 2.453 669 R HA 0.327 4.670 4.340 0.005 0.000 0.233 669 R C 1.565 177.788 176.300 -0.128 0.000 0.895 669 R CA 0.914 56.958 56.100 -0.092 0.000 1.028 669 R CB 0.363 30.588 30.300 -0.126 0.000 1.255 669 R HN 0.620 nan 8.270 nan 0.000 0.571 670 G N -0.102 108.616 108.800 -0.135 0.000 2.141 670 G HA2 -0.145 3.818 3.960 0.005 0.000 0.242 670 G HA3 -0.145 3.818 3.960 0.005 0.000 0.242 670 G C 0.141 174.855 174.900 -0.310 0.000 0.982 670 G CA 0.051 45.060 45.100 -0.151 0.000 0.662 670 G HN 0.822 nan 8.290 nan 0.000 0.527 671 G N -2.390 106.075 108.800 -0.558 0.000 2.337 671 G HA2 0.536 4.499 3.960 0.005 0.000 0.298 671 G HA3 0.536 4.499 3.960 0.005 0.000 0.298 671 G C -0.848 173.650 174.900 -0.670 0.000 1.335 671 G CA 0.470 44.984 45.100 -0.977 0.000 0.875 671 G HN 1.907 nan 8.290 nan 0.000 0.579 672 C N 2.191 121.177 119.300 -0.523 0.000 3.140 672 C HA 0.612 5.074 4.460 0.005 0.000 0.374 672 C C -2.566 172.326 174.990 -0.164 0.000 1.055 672 C CA -1.009 57.866 59.018 -0.238 0.000 1.315 672 C CB 0.665 28.312 27.740 -0.155 0.000 1.732 672 C HN 0.724 nan 8.230 nan 0.000 0.532 673 P HA 0.412 nan 4.420 nan 0.000 0.268 673 P C -0.599 176.596 177.300 -0.174 0.000 1.204 673 P CA 0.602 63.295 63.100 -0.679 0.000 0.768 673 P CB 1.155 32.179 31.700 -1.126 0.000 0.842 674 A N 2.250 125.044 122.820 -0.044 0.000 2.488 674 A HA 0.398 4.721 4.320 0.005 0.000 0.298 674 A C -1.110 176.544 177.584 0.117 0.000 1.044 674 A CA -0.549 51.561 52.037 0.122 0.000 0.693 674 A CB 1.251 20.457 19.000 0.345 0.000 1.272 674 A HN 0.461 nan 8.150 nan 0.000 0.402 675 D N 2.107 122.567 120.400 0.101 0.000 2.467 675 D HA 0.134 4.776 4.640 0.005 0.000 0.220 675 D C 0.839 177.290 176.300 0.251 0.000 1.103 675 D CA -0.523 53.571 54.000 0.158 0.000 0.886 675 D CB 0.286 41.140 40.800 0.090 0.000 1.025 675 D HN 0.597 nan 8.370 nan 0.000 0.514 676 W N 3.956 125.302 121.300 0.077 0.000 2.304 676 W HA -0.296 4.367 4.660 0.005 0.000 0.315 676 W C 1.714 178.272 176.519 0.065 0.000 1.233 676 W CA 1.359 58.737 57.345 0.056 0.000 1.261 676 W CB -0.046 29.424 29.460 0.017 0.000 1.150 676 W HN 0.300 nan 8.180 nan 0.000 0.494 677 V N -0.394 119.856 119.914 0.560 0.000 2.380 677 V HA -0.337 3.786 4.120 0.005 0.000 0.251 677 V C 1.614 177.830 176.094 0.202 0.000 1.063 677 V CA 2.243 64.799 62.300 0.427 0.000 1.055 677 V CB -0.927 31.135 31.823 0.398 0.000 0.657 677 V HN 0.350 nan 8.190 nan 0.000 0.455 678 W N -1.418 119.893 121.300 0.018 0.000 2.630 678 W HA 0.193 4.855 4.660 0.004 0.000 0.271 678 W C 2.205 178.639 176.519 -0.142 0.000 1.244 678 W CA 0.051 57.370 57.345 -0.043 0.000 1.353 678 W CB -0.121 29.334 29.460 -0.010 0.000 1.080 678 W HN 0.081 nan 8.180 nan 0.000 0.594 679 I N -0.032 120.535 120.570 -0.006 0.000 2.252 679 I HA -0.118 4.055 4.170 0.005 0.000 0.245 679 I C 0.728 176.666 176.117 -0.299 0.000 1.102 679 I CA 0.873 62.040 61.300 -0.222 0.000 1.385 679 I CB -1.654 36.158 38.000 -0.314 0.000 1.064 679 I HN -0.419 nan 8.210 nan 0.000 0.414 680 V N 4.008 123.650 119.914 -0.454 0.000 2.493 680 V HA 0.025 4.148 4.120 0.005 0.000 0.292 680 V C -1.881 174.036 176.094 -0.294 0.000 1.016 680 V CA -0.901 61.108 62.300 -0.484 0.000 1.097 680 V CB -0.181 31.095 31.823 -0.912 0.000 0.947 680 V HN 0.152 nan 8.190 nan 0.000 0.479 681 P HA 0.100 nan 4.420 nan 0.000 0.267 681 P C -1.769 175.397 177.300 -0.223 0.000 1.200 681 P CA -1.065 61.908 63.100 -0.212 0.000 0.772 681 P CB 0.045 31.625 31.700 -0.200 0.000 0.855 682 P HA -0.041 nan 4.420 nan 0.000 0.239 682 P C -0.014 177.170 177.300 -0.194 0.000 1.184 682 P CA 1.229 64.207 63.100 -0.204 0.000 0.760 682 P CB -0.040 31.534 31.700 -0.209 0.000 0.884 683 M N -5.101 114.352 119.600 -0.245 0.000 2.520 683 M HA 0.489 4.971 4.480 0.005 0.000 0.283 683 M C -0.319 175.864 176.300 -0.196 0.000 1.237 683 M CA -0.642 54.529 55.300 -0.215 0.000 0.885 683 M CB 1.898 34.347 32.600 -0.253 0.000 1.727 683 M HN -0.366 nan 8.290 nan 0.000 0.468 684 S N 0.504 116.143 115.700 -0.101 0.000 3.477 684 S HA -0.195 4.278 4.470 0.005 0.000 0.357 684 S C 1.146 175.711 174.600 -0.058 0.000 1.083 684 S CA 0.975 59.154 58.200 -0.036 0.000 1.042 684 S CB -2.042 61.210 63.200 0.087 0.000 0.911 684 S HN 1.244 nan 8.310 nan 0.000 0.490 685 G N 2.416 111.155 108.800 -0.102 0.000 2.719 685 G HA2 -0.385 3.577 3.960 0.005 0.000 0.219 685 G HA3 -0.385 3.577 3.960 0.005 0.000 0.219 685 G C 1.490 176.263 174.900 -0.212 0.000 1.234 685 G CA 1.838 46.884 45.100 -0.091 0.000 0.788 685 G HN 1.361 nan 8.290 nan 0.000 0.619 686 S N 0.785 116.071 115.700 -0.690 0.000 2.547 686 S HA 0.026 4.499 4.470 0.005 0.000 0.235 686 S C 2.087 176.639 174.600 -0.080 0.000 0.980 686 S CA 1.071 58.727 58.200 -0.907 0.000 0.941 686 S CB -0.480 61.900 63.200 -1.366 0.000 0.763 686 S HN 0.774 nan 8.310 nan 0.000 0.532 687 I N 0.760 121.331 120.570 0.002 0.000 3.810 687 I HA 0.269 4.442 4.170 0.005 0.000 0.322 687 I C 0.329 176.578 176.117 0.221 0.000 1.288 687 I CA -0.336 61.046 61.300 0.136 0.000 1.143 687 I CB -0.633 37.442 38.000 0.125 0.000 1.012 687 I HN 0.225 nan 8.210 nan 0.000 0.423 688 T N -1.837 112.838 114.554 0.203 0.000 2.855 688 T HA 0.446 4.799 4.350 0.005 0.000 0.281 688 T C -1.568 173.301 174.700 0.281 0.000 1.007 688 T CA -1.976 60.258 62.100 0.224 0.000 1.009 688 T CB 1.970 70.917 68.868 0.131 0.000 0.983 688 T HN -0.113 nan 8.240 nan 0.000 0.455 689 P HA -0.141 nan 4.420 nan 0.000 0.219 689 P C 1.791 179.286 177.300 0.326 0.000 1.146 689 P CA 1.228 64.519 63.100 0.317 0.000 0.808 689 P CB -0.322 31.510 31.700 0.219 0.000 0.779 690 V N -3.811 116.241 119.914 0.230 0.000 2.594 690 V HA -0.198 3.925 4.120 0.005 0.000 0.253 690 V C 2.391 178.544 176.094 0.098 0.000 1.069 690 V CA 1.241 63.639 62.300 0.163 0.000 1.082 690 V CB -2.246 29.602 31.823 0.041 0.000 0.680 690 V HN -0.106 nan 8.190 nan 0.000 0.469 691 F N 1.871 121.774 119.950 -0.078 0.000 2.126 691 F HA -0.183 4.346 4.527 0.004 0.000 0.299 691 F C 2.468 178.370 175.800 0.170 0.000 1.096 691 F CA 2.299 60.242 58.000 -0.096 0.000 1.255 691 F CB -0.281 38.562 39.000 -0.261 0.000 0.997 691 F HN 0.280 nan 8.300 nan 0.000 0.479 692 H N -0.959 118.433 119.070 0.537 0.000 2.539 692 H HA 0.093 4.651 4.556 0.004 0.000 0.267 692 H C 0.260 175.830 175.328 0.402 0.000 0.982 692 H CA 0.221 56.543 56.048 0.456 0.000 1.146 692 H CB -0.202 29.806 29.762 0.410 0.000 1.382 692 H HN 0.260 nan 8.280 nan 0.000 0.577 693 Q N 2.046 122.120 119.800 0.457 0.000 2.368 693 Q HA 0.141 4.484 4.340 0.005 0.000 0.256 693 Q C -0.548 175.686 176.000 0.391 0.000 0.980 693 Q CA -0.401 55.626 55.803 0.374 0.000 0.887 693 Q CB 0.677 29.599 28.738 0.307 0.000 1.221 693 Q HN 0.244 nan 8.270 nan 0.000 0.458 694 E N 3.641 124.022 120.200 0.301 0.000 2.392 694 E HA 0.183 4.536 4.350 0.005 0.000 0.264 694 E C -0.446 176.291 176.600 0.228 0.000 1.024 694 E CA 0.432 56.968 56.400 0.228 0.000 0.903 694 E CB 0.759 30.579 29.700 0.200 0.000 0.963 694 E HN 0.598 nan 8.360 nan 0.000 0.432 695 M N 2.361 122.102 119.600 0.236 0.000 2.550 695 M HA 0.426 4.908 4.480 0.005 0.000 0.292 695 M C -1.058 175.366 176.300 0.206 0.000 1.221 695 M CA -0.715 54.743 55.300 0.263 0.000 0.873 695 M CB 1.808 34.615 32.600 0.345 0.000 1.727 695 M HN 0.246 nan 8.290 nan 0.000 0.459 696 L N 1.546 122.904 121.223 0.224 0.000 2.341 696 L HA 0.529 4.872 4.340 0.005 0.000 0.278 696 L C -0.671 176.276 176.870 0.129 0.000 1.005 696 L CA -0.434 54.535 54.840 0.215 0.000 0.818 696 L CB 1.851 44.104 42.059 0.323 0.000 1.259 696 L HN 0.705 nan 8.230 nan 0.000 0.418 697 N N 2.715 121.487 118.700 0.121 0.000 2.392 697 N HA 0.585 5.327 4.740 0.005 0.000 0.283 697 N C -1.780 173.802 175.510 0.120 0.000 1.003 697 N CA -0.403 52.651 53.050 0.007 0.000 0.892 697 N CB 1.471 39.987 38.487 0.048 0.000 1.193 697 N HN 0.489 nan 8.380 nan 0.000 0.487 698 Y N -0.180 120.142 120.300 0.036 0.000 2.656 698 Y HA 0.472 5.025 4.550 0.004 0.000 0.334 698 Y C -1.316 174.590 175.900 0.009 0.000 1.179 698 Y CA -1.346 56.770 58.100 0.026 0.000 1.050 698 Y CB 0.776 39.262 38.460 0.043 0.000 1.308 698 Y HN 0.219 nan 8.280 nan 0.000 0.456 699 R N 2.070 122.687 120.500 0.195 0.000 2.294 699 R HA 0.717 5.060 4.340 0.005 0.000 0.319 699 R C -1.295 175.074 176.300 0.116 0.000 0.984 699 R CA -0.606 55.546 56.100 0.087 0.000 0.861 699 R CB 1.299 31.626 30.300 0.045 0.000 1.104 699 R HN 0.652 nan 8.270 nan 0.000 0.451 700 L N 1.638 122.896 121.223 0.060 0.000 2.341 700 L HA 0.583 4.926 4.340 0.005 0.000 0.267 700 L C 0.234 177.102 176.870 -0.004 0.000 1.009 700 L CA -0.882 53.989 54.840 0.051 0.000 0.819 700 L CB 2.416 44.508 42.059 0.055 0.000 1.323 700 L HN 0.700 nan 8.230 nan 0.000 0.425 701 T N -1.477 113.080 114.554 0.004 0.000 2.932 701 T HA 0.642 4.995 4.350 0.005 0.000 0.289 701 T C -2.703 172.012 174.700 0.024 0.000 1.039 701 T CA -2.110 59.980 62.100 -0.018 0.000 1.024 701 T CB 1.781 70.643 68.868 -0.010 0.000 1.090 701 T HN 0.195 nan 8.240 nan 0.000 0.496 702 P HA 0.358 nan 4.420 nan 0.000 0.271 702 P C -0.458 176.726 177.300 -0.194 0.000 1.233 702 P CA -0.238 62.793 63.100 -0.114 0.000 0.789 702 P CB 0.508 32.115 31.700 -0.155 0.000 0.951 703 S N -0.763 114.763 115.700 -0.289 0.000 2.615 703 S HA 0.653 5.126 4.470 0.005 0.000 0.269 703 S C -1.409 172.907 174.600 -0.473 0.000 1.161 703 S CA -0.823 57.182 58.200 -0.326 0.000 0.817 703 S CB 0.672 63.772 63.200 -0.166 0.000 1.131 703 S HN 0.141 nan 8.310 nan 0.000 0.467 704 F N 1.279 121.130 119.950 -0.164 0.000 2.436 704 F HA 0.630 5.160 4.527 0.004 0.000 0.340 704 F C 0.743 176.405 175.800 -0.230 0.000 1.113 704 F CA -0.318 57.573 58.000 -0.182 0.000 1.022 704 F CB 1.531 40.386 39.000 -0.243 0.000 1.128 704 F HN 0.501 nan 8.300 nan 0.000 0.466 705 E N 2.216 122.404 120.200 -0.020 0.000 2.299 705 E HA 0.297 4.650 4.350 0.005 0.000 0.265 705 E C -1.260 175.251 176.600 -0.148 0.000 0.911 705 E CA -0.893 55.426 56.400 -0.135 0.000 0.789 705 E CB 2.026 31.700 29.700 -0.043 0.000 1.246 705 E HN 0.463 nan 8.360 nan 0.000 0.427 706 Y N 0.760 121.067 120.300 0.012 0.000 2.300 706 Y HA 0.184 4.737 4.550 0.004 0.000 0.328 706 Y C 1.027 176.914 175.900 -0.021 0.000 1.270 706 Y CA -0.134 57.962 58.100 -0.007 0.000 1.352 706 Y CB 0.988 39.433 38.460 -0.024 0.000 1.286 706 Y HN 0.289 nan 8.280 nan 0.000 0.536 707 Q N 1.513 121.395 119.800 0.137 0.000 2.456 707 Q HA 0.562 4.904 4.340 0.005 0.000 0.284 707 Q C -3.076 172.891 176.000 -0.056 0.000 1.061 707 Q CA -2.351 53.466 55.803 0.023 0.000 0.799 707 Q CB 2.110 30.845 28.738 -0.004 0.000 1.445 707 Q HN 0.324 nan 8.270 nan 0.000 0.411 708 P HA 0.091 nan 4.420 nan 0.000 0.272 708 P C -0.794 176.284 177.300 -0.370 0.000 1.223 708 P CA -0.113 62.865 63.100 -0.203 0.000 0.784 708 P CB 0.526 32.123 31.700 -0.173 0.000 0.923 709 D N 3.282 123.346 120.400 -0.561 0.000 2.488 709 D HA -0.015 4.627 4.640 0.005 0.000 0.238 709 D C -1.006 174.625 176.300 -1.115 0.000 1.138 709 D CA -0.762 52.592 54.000 -1.075 0.000 0.873 709 D CB 0.533 40.277 40.800 -1.761 0.000 1.183 709 D HN 0.309 nan 8.370 nan 0.000 0.458 710 P HA -0.159 nan 4.420 nan 0.000 0.216 710 P C 1.436 178.143 177.300 -0.988 0.000 1.150 710 P CA 1.244 63.687 63.100 -1.096 0.000 0.837 710 P CB -0.162 30.586 31.700 -1.586 0.000 0.786 711 W N 0.525 121.343 121.300 -0.803 0.000 2.468 711 W HA 0.055 4.717 4.660 0.004 0.000 0.262 711 W C 1.150 177.671 176.519 0.003 0.000 1.241 711 W CA 0.451 57.657 57.345 -0.233 0.000 1.232 711 W CB -2.073 27.425 29.460 0.063 0.000 1.124 711 W HN -0.143 nan 8.180 nan 0.000 0.597 712 N N 0.144 118.671 118.700 -0.288 0.000 2.336 712 N HA 0.005 4.748 4.740 0.005 0.000 0.189 712 N C 1.287 176.761 175.510 -0.060 0.000 1.113 712 N CA 1.685 54.685 53.050 -0.083 0.000 0.858 712 N CB 0.108 38.493 38.487 -0.171 0.000 0.970 712 N HN 0.499 nan 8.380 nan 0.000 0.471 713 T N -4.297 110.197 114.554 -0.100 0.000 2.980 713 T HA 0.059 4.412 4.350 0.005 0.000 0.252 713 T C 0.568 175.278 174.700 0.016 0.000 0.962 713 T CA -0.188 61.883 62.100 -0.050 0.000 0.932 713 T CB -0.041 68.765 68.868 -0.103 0.000 1.188 713 T HN 0.043 nan 8.240 nan 0.000 0.500 714 H N 1.966 120.983 119.070 -0.088 0.000 3.034 714 H HA 0.397 4.956 4.556 0.005 0.000 0.324 714 H C -0.478 174.820 175.328 -0.050 0.000 1.015 714 H CA -0.086 55.904 56.048 -0.096 0.000 1.429 714 H CB 0.430 30.122 29.762 -0.118 0.000 1.429 714 H HN 0.081 nan 8.280 nan 0.000 0.585 715 V N 7.398 126.955 119.914 -0.595 0.000 2.353 715 V HA 0.006 4.129 4.120 0.005 0.000 0.264 715 V C -0.233 175.435 176.094 -0.710 0.000 1.049 715 V CA -0.502 61.557 62.300 -0.401 0.000 0.896 715 V CB -0.618 31.060 31.823 -0.242 0.000 1.025 715 V HN 0.726 nan 8.190 nan 0.000 0.475 716 W N 5.678 126.768 121.300 -0.351 0.000 2.210 716 W HA 0.300 4.963 4.660 0.004 0.000 0.330 716 W C 0.846 177.296 176.519 -0.115 0.000 1.334 716 W CA -0.245 56.990 57.345 -0.183 0.000 1.227 716 W CB 0.470 29.936 29.460 0.011 0.000 1.178 716 W HN 0.345 nan 8.180 nan 0.000 0.560 717 K N 0.000 120.485 120.400 0.142 0.000 2.780 717 K HA 0.000 4.323 4.320 0.005 0.000 0.191 717 K CA 0.000 56.340 56.287 0.087 0.000 0.838 717 K CB 0.000 32.528 32.500 0.046 0.000 1.064 717 K HN 0.000 nan 8.250 nan 0.000 0.543