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 3n5y_1_B DATA FIRST_RESID 299 DATA SEQUENCE RFLKVKNWET DVVLTDTLHL KSTLETGCTE HICMGSIMLP XXXXXXXXXV DATA SEQUENCE RTKDQLFPLA KEFLDQYYSS IKRFGSKAHM DRLEEVNKEI ESTSTYQLKD DATA SEQUENCE TELIYGAKHA WRNASRCVGR IQWSKLQVFD ARDCTTAHGM FNYICNHVKY DATA SEQUENCE ATNKGNLRSA ITIFPQRTDG KHDFRVWNSQ LIRYAGYKQP DGSTLGDPAN DATA SEQUENCE VQFTEICIQQ GWKAPRGRFD VLPLLLQANG NDPELFQIPP ELVLEVPIRH DATA SEQUENCE PKFDWFKDLG LKWYGLPAVS NMLLEIGGLE FSACPFSGWY MGTEIGVRDY DATA SEQUENCE CDNSRYNILE EVAKKMDLDM RKTSSLWKDQ ALVEINIAVL YSFQSDKVTI DATA SEQUENCE VDHHSATESF IKHMENEYRC RGGCPADWVW IVPPMSGSIT PVFHQEMLNY DATA SEQUENCE RLTPSFEYQP DPWNTHVWKG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 299 R HA 0.000 nan 4.340 nan 0.000 0.208 299 R C 0.000 175.938 176.300 -0.604 0.000 0.893 299 R CA 0.000 55.774 56.100 -0.544 0.000 0.921 299 R CB 0.000 30.185 30.300 -0.192 0.000 0.687 300 F N 4.445 124.456 119.950 0.102 0.000 2.551 300 F HA 0.584 5.113 4.527 0.004 0.000 0.316 300 F C -0.197 175.654 175.800 0.084 0.000 1.089 300 F CA -0.964 57.107 58.000 0.118 0.000 0.915 300 F CB 2.092 41.131 39.000 0.065 0.000 1.186 300 F HN 0.092 nan 8.300 nan 0.000 0.456 301 L N 3.244 124.627 121.223 0.267 0.000 2.362 301 L HA 0.522 4.864 4.340 0.004 0.000 0.275 301 L C -0.803 176.154 176.870 0.144 0.000 0.998 301 L CA -0.854 54.045 54.840 0.099 0.000 0.820 301 L CB 2.298 44.281 42.059 -0.127 0.000 1.270 301 L HN 0.593 nan 8.230 nan 0.000 0.415 302 K N 2.895 123.352 120.400 0.094 0.000 2.182 302 K HA 0.635 4.958 4.320 0.004 0.000 0.262 302 K C -0.907 175.723 176.600 0.049 0.000 0.957 302 K CA -0.712 55.613 56.287 0.065 0.000 0.842 302 K CB 2.583 35.097 32.500 0.023 0.000 1.099 302 K HN 0.386 nan 8.250 nan 0.000 0.438 303 V N -0.566 119.357 119.914 0.015 0.000 2.555 303 V HA 0.539 4.662 4.120 0.004 0.000 0.302 303 V C -0.558 175.490 176.094 -0.076 0.000 1.038 303 V CA -0.960 61.343 62.300 0.005 0.000 0.887 303 V CB 1.572 33.416 31.823 0.035 0.000 0.991 303 V HN 0.723 nan 8.190 nan 0.000 0.434 304 K N 3.221 123.578 120.400 -0.070 0.000 2.203 304 K HA 0.418 4.741 4.320 0.004 0.000 0.251 304 K C -0.752 175.759 176.600 -0.149 0.000 0.944 304 K CA -0.727 55.426 56.287 -0.223 0.000 0.829 304 K CB 1.582 33.793 32.500 -0.483 0.000 1.125 304 K HN 0.916 nan 8.250 nan 0.000 0.430 305 N N 3.520 122.124 118.700 -0.160 0.000 2.425 305 N HA 0.089 4.832 4.740 0.004 0.000 0.268 305 N C -0.249 175.218 175.510 -0.071 0.000 0.991 305 N CA -0.259 52.793 53.050 0.002 0.000 0.931 305 N CB 0.530 39.041 38.487 0.040 0.000 1.130 305 N HN 0.637 nan 8.380 nan 0.000 0.493 306 W N 1.976 123.357 121.300 0.134 0.000 3.047 306 W HA 0.129 4.791 4.660 0.003 0.000 0.250 306 W C 2.014 178.577 176.519 0.072 0.000 1.314 306 W CA -0.174 57.242 57.345 0.118 0.000 1.540 306 W CB 0.371 29.931 29.460 0.167 0.000 1.127 306 W HN 0.671 nan 8.180 nan 0.000 0.679 307 E N -0.173 120.143 120.200 0.193 0.000 2.201 307 E HA -0.106 4.246 4.350 0.004 0.000 0.193 307 E C 1.875 178.480 176.600 0.008 0.000 0.957 307 E CA 1.685 58.093 56.400 0.013 0.000 0.858 307 E CB 0.074 29.699 29.700 -0.124 0.000 0.816 307 E HN 0.183 nan 8.360 nan 0.000 0.475 308 T N -2.567 111.991 114.554 0.007 0.000 3.023 308 T HA 0.121 4.474 4.350 0.004 0.000 0.253 308 T C 0.302 174.966 174.700 -0.060 0.000 1.038 308 T CA 0.399 62.486 62.100 -0.021 0.000 0.962 308 T CB 0.237 69.096 68.868 -0.014 0.000 1.018 308 T HN 0.026 nan 8.240 nan 0.000 0.521 309 D N 0.375 120.712 120.400 -0.105 0.000 3.067 309 D HA -0.129 4.514 4.640 0.004 0.000 0.216 309 D C -0.090 176.113 176.300 -0.161 0.000 1.162 309 D CA 0.576 54.470 54.000 -0.177 0.000 0.960 309 D CB -2.033 38.683 40.800 -0.140 0.000 1.129 309 D HN 0.462 nan 8.370 nan 0.000 0.408 310 V N 0.757 120.597 119.914 -0.123 0.000 2.540 310 V HA 0.120 4.243 4.120 0.004 0.000 0.297 310 V C 0.940 176.941 176.094 -0.154 0.000 1.024 310 V CA 0.024 62.254 62.300 -0.117 0.000 1.105 310 V CB 1.439 33.208 31.823 -0.090 0.000 0.938 310 V HN -0.039 nan 8.190 nan 0.000 0.482 311 V N 7.114 126.938 119.914 -0.151 0.000 2.448 311 V HA 0.518 4.641 4.120 0.004 0.000 0.295 311 V C -0.066 175.932 176.094 -0.160 0.000 1.025 311 V CA -0.480 61.725 62.300 -0.159 0.000 0.859 311 V CB 1.626 33.365 31.823 -0.140 0.000 0.988 311 V HN 0.633 nan 8.190 nan 0.000 0.431 312 L N 3.255 124.351 121.223 -0.212 0.000 2.319 312 L HA 0.730 5.072 4.340 0.004 0.000 0.267 312 L C -0.049 176.782 176.870 -0.065 0.000 1.011 312 L CA -0.483 54.203 54.840 -0.257 0.000 0.818 312 L CB 2.450 44.046 42.059 -0.772 0.000 1.316 312 L HN 0.523 nan 8.230 nan 0.000 0.432 313 T N -0.091 114.534 114.554 0.119 0.000 2.786 313 T HA 0.214 4.566 4.350 0.004 0.000 0.283 313 T C -0.933 174.021 174.700 0.424 0.000 0.992 313 T CA -0.480 61.755 62.100 0.225 0.000 0.954 313 T CB 1.358 70.280 68.868 0.089 0.000 0.934 313 T HN 0.446 nan 8.240 nan 0.000 0.440 314 D N 2.273 122.932 120.400 0.432 0.000 2.233 314 D HA 0.244 4.887 4.640 0.004 0.000 0.240 314 D C 0.818 177.331 176.300 0.355 0.000 1.074 314 D CA -0.333 53.874 54.000 0.345 0.000 0.838 314 D CB 1.656 42.671 40.800 0.359 0.000 1.124 314 D HN 0.625 nan 8.370 nan 0.000 0.475 315 T N 1.036 115.698 114.554 0.181 0.000 2.955 315 T HA -0.034 4.318 4.350 0.004 0.000 0.251 315 T C 1.872 176.430 174.700 -0.235 0.000 1.002 315 T CA -0.243 61.869 62.100 0.020 0.000 0.970 315 T CB 0.083 68.994 68.868 0.071 0.000 1.091 315 T HN 0.249 nan 8.240 nan 0.000 0.495 316 L N 3.292 124.435 121.223 -0.134 0.000 2.127 316 L HA -0.122 4.221 4.340 0.004 0.000 0.211 316 L C 2.614 179.259 176.870 -0.375 0.000 1.089 316 L CA 1.973 56.712 54.840 -0.168 0.000 0.757 316 L CB -0.922 41.117 42.059 -0.033 0.000 0.899 316 L HN 0.591 nan 8.230 nan 0.000 0.434 317 H N -1.130 117.570 119.070 -0.616 0.000 2.518 317 H HA -0.167 4.391 4.556 0.005 0.000 0.292 317 H C 1.904 176.923 175.328 -0.515 0.000 1.068 317 H CA 1.544 56.902 56.048 -1.150 0.000 1.275 317 H CB -0.772 28.366 29.762 -1.040 0.000 1.375 317 H HN 0.451 nan 8.280 nan 0.000 0.563 318 L N 0.427 121.055 121.223 -0.992 0.000 2.362 318 L HA -0.080 4.262 4.340 0.004 0.000 0.219 318 L C 1.804 178.498 176.870 -0.294 0.000 1.134 318 L CA 0.826 55.321 54.840 -0.574 0.000 0.807 318 L CB -0.164 41.576 42.059 -0.532 0.000 0.927 318 L HN 0.077 nan 8.230 nan 0.000 0.447 319 K N -0.326 119.924 120.400 -0.250 0.000 2.458 319 K HA 0.137 4.459 4.320 0.004 0.000 0.194 319 K C 0.725 177.288 176.600 -0.061 0.000 1.024 319 K CA 0.056 56.272 56.287 -0.119 0.000 1.108 319 K CB 0.199 32.652 32.500 -0.077 0.000 0.846 319 K HN 0.019 nan 8.250 nan 0.000 0.518 320 S N 1.196 116.842 115.700 -0.090 0.000 2.549 320 S HA 0.087 4.559 4.470 0.004 0.000 0.279 320 S C 1.131 175.743 174.600 0.019 0.000 1.321 320 S CA 0.020 58.224 58.200 0.007 0.000 1.054 320 S CB 0.598 63.799 63.200 0.002 0.000 0.899 320 S HN 0.466 nan 8.310 nan 0.000 0.497 321 T N 4.025 118.608 114.554 0.049 0.000 3.156 321 T HA 0.302 4.654 4.350 0.004 0.000 0.236 321 T C 0.862 175.590 174.700 0.046 0.000 0.978 321 T CA -0.268 61.856 62.100 0.042 0.000 1.240 321 T CB -0.596 68.301 68.868 0.047 0.000 0.951 321 T HN 0.488 nan 8.240 nan 0.000 0.420 322 L N 1.688 122.943 121.223 0.053 0.000 2.473 322 L HA 0.351 4.693 4.340 0.004 0.000 0.265 322 L C 0.552 177.456 176.870 0.056 0.000 1.243 322 L CA -0.283 54.586 54.840 0.048 0.000 0.822 322 L CB 0.074 42.158 42.059 0.042 0.000 1.101 322 L HN 0.304 nan 8.230 nan 0.000 0.507 323 E N -0.893 119.336 120.200 0.049 0.000 2.232 323 E HA 0.199 4.552 4.350 0.004 0.000 0.265 323 E C 0.371 177.004 176.600 0.055 0.000 1.001 323 E CA -0.003 56.428 56.400 0.051 0.000 0.870 323 E CB 1.546 31.270 29.700 0.041 0.000 1.175 323 E HN 0.739 nan 8.360 nan 0.000 0.407 324 T N -2.196 112.393 114.554 0.058 0.000 3.044 324 T HA 0.212 4.565 4.350 0.004 0.000 0.255 324 T C 1.404 176.133 174.700 0.048 0.000 1.073 324 T CA 0.533 62.668 62.100 0.058 0.000 1.125 324 T CB 0.211 69.120 68.868 0.068 0.000 0.908 324 T HN 0.778 nan 8.240 nan 0.000 0.480 325 G N 0.472 109.298 108.800 0.044 0.000 2.258 325 G HA2 -0.252 3.711 3.960 0.004 0.000 0.233 325 G HA3 -0.252 3.711 3.960 0.004 0.000 0.233 325 G C 0.371 175.296 174.900 0.042 0.000 1.006 325 G CA -0.154 44.971 45.100 0.041 0.000 0.620 325 G HN 0.759 nan 8.290 nan 0.000 0.511 326 C N 1.586 120.912 119.300 0.043 0.000 2.500 326 C HA 0.834 5.297 4.460 0.004 0.000 0.367 326 C C 1.112 176.126 174.990 0.039 0.000 1.283 326 C CA 0.720 59.762 59.018 0.040 0.000 2.456 326 C CB 0.884 28.646 27.740 0.037 0.000 2.457 326 C HN 1.060 nan 8.230 nan 0.000 0.632 327 T N -1.511 113.066 114.554 0.038 0.000 2.804 327 T HA 0.380 4.732 4.350 0.004 0.000 0.290 327 T C 0.245 174.947 174.700 0.003 0.000 1.099 327 T CA -0.498 61.625 62.100 0.039 0.000 1.011 327 T CB 1.024 69.939 68.868 0.078 0.000 1.291 327 T HN 0.500 nan 8.240 nan 0.000 0.523 328 E N -0.427 119.750 120.200 -0.039 0.000 2.333 328 E HA 0.004 4.357 4.350 0.004 0.000 0.198 328 E C 1.111 177.528 176.600 -0.305 0.000 1.007 328 E CA 1.318 57.612 56.400 -0.176 0.000 0.845 328 E CB -0.304 29.247 29.700 -0.247 0.000 0.766 328 E HN 0.759 nan 8.360 nan 0.000 0.507 329 H N -1.504 117.571 119.070 0.007 0.000 2.750 329 H HA 0.429 4.987 4.556 0.004 0.000 0.263 329 H C -0.145 175.186 175.328 0.005 0.000 0.964 329 H CA -0.045 56.007 56.048 0.006 0.000 1.205 329 H CB 1.247 31.012 29.762 0.006 0.000 1.454 329 H HN -0.012 nan 8.280 nan 0.000 0.503 330 I N 0.412 121.039 120.570 0.095 0.000 2.644 330 I HA 0.221 4.394 4.170 0.004 0.000 0.291 330 I C -1.352 174.787 176.117 0.038 0.000 1.180 330 I CA -0.947 60.390 61.300 0.062 0.000 1.040 330 I CB 1.513 39.552 38.000 0.065 0.000 1.255 330 I HN 0.105 nan 8.210 nan 0.000 0.422 331 C N 8.002 127.318 119.300 0.026 0.000 2.295 331 C HA 0.517 4.980 4.460 0.004 0.000 0.331 331 C C 0.853 175.861 174.990 0.030 0.000 1.280 331 C CA -0.550 58.481 59.018 0.022 0.000 1.746 331 C CB 0.487 28.231 27.740 0.007 0.000 2.328 331 C HN 0.806 nan 8.230 nan 0.000 0.521 332 M N 4.942 124.565 119.600 0.038 0.000 2.560 332 M HA 0.189 4.672 4.480 0.004 0.000 0.297 332 M C 1.761 178.096 176.300 0.058 0.000 1.201 332 M CA 0.123 55.451 55.300 0.046 0.000 0.973 332 M CB -0.347 32.280 32.600 0.045 0.000 1.401 332 M HN 1.000 nan 8.290 nan 0.000 0.497 333 G N 1.300 110.134 108.800 0.057 0.000 2.479 333 G HA2 -0.177 3.786 3.960 0.004 0.000 0.220 333 G HA3 -0.177 3.786 3.960 0.004 0.000 0.220 333 G C 1.360 176.330 174.900 0.117 0.000 1.115 333 G CA 1.312 46.459 45.100 0.079 0.000 0.757 333 G HN 0.582 nan 8.290 nan 0.000 0.560 334 S N -0.316 115.446 115.700 0.103 0.000 2.568 334 S HA 0.384 4.856 4.470 0.004 0.000 0.232 334 S C 0.524 175.200 174.600 0.126 0.000 0.975 334 S CA -0.673 57.606 58.200 0.131 0.000 0.949 334 S CB 0.133 63.391 63.200 0.097 0.000 0.829 334 S HN -0.007 nan 8.310 nan 0.000 0.479 335 I N 2.521 123.155 120.570 0.106 0.000 2.471 335 I HA 0.224 4.397 4.170 0.004 0.000 0.286 335 I C 1.450 177.640 176.117 0.122 0.000 1.079 335 I CA -0.145 61.210 61.300 0.091 0.000 1.398 335 I CB 0.610 38.647 38.000 0.062 0.000 1.403 335 I HN 0.320 nan 8.210 nan 0.000 0.530 336 M N 7.102 126.775 119.600 0.123 0.000 2.067 336 M HA -0.040 4.443 4.480 0.004 0.000 0.260 336 M C 0.407 176.739 176.300 0.054 0.000 1.069 336 M CA 2.129 57.525 55.300 0.159 0.000 1.117 336 M CB 0.117 32.790 32.600 0.122 0.000 1.334 336 M HN 0.473 nan 8.290 nan 0.000 0.407 337 L N 1.181 122.405 121.223 0.003 0.000 2.502 337 L HA 0.406 4.749 4.340 0.004 0.000 0.247 337 L C -2.046 174.832 176.870 0.013 0.000 1.180 337 L CA -1.909 52.913 54.840 -0.030 0.000 0.956 337 L CB -0.073 41.930 42.059 -0.093 0.000 1.282 337 L HN 0.167 nan 8.230 nan 0.000 0.470 349 R N 3.687 124.158 120.500 -0.049 0.000 2.441 349 R HA 0.584 4.926 4.340 0.004 0.000 0.284 349 R C 0.078 176.339 176.300 -0.065 0.000 1.070 349 R CA -0.192 55.876 56.100 -0.053 0.000 1.047 349 R CB 1.402 31.668 30.300 -0.058 0.000 1.016 349 R HN 0.827 nan 8.270 nan 0.000 0.477 350 T N 2.185 116.702 114.554 -0.063 0.000 2.868 350 T HA 0.073 4.426 4.350 0.004 0.000 0.292 350 T C 1.318 175.925 174.700 -0.156 0.000 1.028 350 T CA -0.614 61.438 62.100 -0.079 0.000 1.059 350 T CB 1.061 69.901 68.868 -0.046 0.000 0.991 350 T HN 0.433 nan 8.240 nan 0.000 0.531 351 K N 0.941 121.213 120.400 -0.213 0.000 2.059 351 K HA -0.252 4.071 4.320 0.004 0.000 0.212 351 K C 1.991 178.247 176.600 -0.574 0.000 1.050 351 K CA 2.054 58.043 56.287 -0.496 0.000 0.927 351 K CB -0.269 32.023 32.500 -0.347 0.000 0.714 351 K HN 0.717 nan 8.250 nan 0.000 0.447 352 D N 1.082 121.394 120.400 -0.147 0.000 2.127 352 D HA -0.231 4.412 4.640 0.004 0.000 0.190 352 D C 2.038 178.363 176.300 0.042 0.000 1.000 352 D CA 2.103 56.139 54.000 0.059 0.000 0.839 352 D CB -0.015 40.821 40.800 0.060 0.000 0.955 352 D HN 0.373 nan 8.370 nan 0.000 0.446 353 Q N -0.744 119.041 119.800 -0.024 0.000 2.311 353 Q HA -0.067 4.276 4.340 0.004 0.000 0.203 353 Q C 2.253 178.240 176.000 -0.021 0.000 0.954 353 Q CA 0.441 56.242 55.803 -0.002 0.000 0.885 353 Q CB -0.229 28.505 28.738 -0.007 0.000 0.963 353 Q HN 0.333 nan 8.270 nan 0.000 0.471 354 L N 0.577 121.724 121.223 -0.128 0.000 2.044 354 L HA -0.037 4.305 4.340 0.004 0.000 0.205 354 L C 1.873 178.709 176.870 -0.058 0.000 1.075 354 L CA 1.438 56.206 54.840 -0.121 0.000 0.747 354 L CB -0.589 41.350 42.059 -0.201 0.000 0.903 354 L HN 0.010 nan 8.230 nan 0.000 0.435 355 F N 0.735 120.694 119.950 0.016 0.000 2.045 355 F HA -0.225 4.304 4.527 0.004 0.000 0.297 355 F C -0.090 175.711 175.800 0.001 0.000 1.114 355 F CA 2.160 60.151 58.000 -0.014 0.000 1.207 355 F CB -2.785 36.204 39.000 -0.018 0.000 0.964 355 F HN 0.199 nan 8.300 nan 0.000 0.486 356 P HA -0.157 nan 4.420 nan 0.000 0.216 356 P C 2.045 179.423 177.300 0.130 0.000 1.150 356 P CA 1.648 64.833 63.100 0.142 0.000 0.837 356 P CB -0.196 31.572 31.700 0.114 0.000 0.786 357 L N -0.650 120.646 121.223 0.122 0.000 2.056 357 L HA -0.116 4.227 4.340 0.004 0.000 0.207 357 L C 2.780 179.767 176.870 0.196 0.000 1.078 357 L CA 1.573 56.494 54.840 0.136 0.000 0.749 357 L CB -1.294 40.826 42.059 0.101 0.000 0.901 357 L HN -0.067 nan 8.230 nan 0.000 0.433 358 A N 0.230 123.155 122.820 0.175 0.000 1.902 358 A HA -0.260 4.063 4.320 0.004 0.000 0.217 358 A C 2.407 180.107 177.584 0.193 0.000 1.181 358 A CA 2.040 54.179 52.037 0.171 0.000 0.623 358 A CB -0.458 18.448 19.000 -0.156 0.000 0.818 358 A HN 0.331 nan 8.150 nan 0.000 0.443 359 K N 0.135 120.617 120.400 0.137 0.000 2.057 359 K HA -0.205 4.118 4.320 0.004 0.000 0.207 359 K C 1.907 178.604 176.600 0.162 0.000 1.049 359 K CA 1.694 58.054 56.287 0.123 0.000 0.931 359 K CB -0.203 32.347 32.500 0.083 0.000 0.714 359 K HN 0.715 nan 8.250 nan 0.000 0.440 360 E N -0.030 120.274 120.200 0.173 0.000 2.077 360 E HA -0.214 4.139 4.350 0.004 0.000 0.193 360 E C 1.979 178.697 176.600 0.197 0.000 0.989 360 E CA 1.124 57.626 56.400 0.170 0.000 0.800 360 E CB -0.486 29.303 29.700 0.148 0.000 0.746 360 E HN 0.285 nan 8.360 nan 0.000 0.452 361 F N 2.218 122.246 119.950 0.131 0.000 2.069 361 F HA -0.179 4.350 4.527 0.004 0.000 0.298 361 F C 1.969 177.865 175.800 0.161 0.000 1.113 361 F CA 1.502 59.591 58.000 0.149 0.000 1.214 361 F CB -0.208 38.890 39.000 0.164 0.000 0.978 361 F HN -0.105 nan 8.300 nan 0.000 0.474 362 L N -0.213 121.012 121.223 0.003 0.000 2.141 362 L HA -0.186 4.157 4.340 0.004 0.000 0.209 362 L C 2.135 179.022 176.870 0.027 0.000 1.094 362 L CA 1.194 56.039 54.840 0.009 0.000 0.763 362 L CB -0.852 41.337 42.059 0.216 0.000 0.908 362 L HN 0.083 nan 8.230 nan 0.000 0.437 363 D N -0.060 120.406 120.400 0.110 0.000 2.104 363 D HA -0.208 4.435 4.640 0.004 0.000 0.194 363 D C 2.279 178.629 176.300 0.084 0.000 0.994 363 D CA 1.179 55.295 54.000 0.194 0.000 0.830 363 D CB -0.176 40.839 40.800 0.357 0.000 0.959 363 D HN 0.355 nan 8.370 nan 0.000 0.452 364 Q N -0.795 118.986 119.800 -0.032 0.000 2.061 364 Q HA -0.205 4.138 4.340 0.004 0.000 0.204 364 Q C 2.131 177.931 176.000 -0.333 0.000 0.984 364 Q CA 1.257 56.995 55.803 -0.108 0.000 0.846 364 Q CB -0.292 28.416 28.738 -0.050 0.000 0.902 364 Q HN 0.384 nan 8.270 nan 0.000 0.421 365 Y N 0.067 119.899 120.300 -0.780 0.000 2.097 365 Y HA -0.318 4.234 4.550 0.004 0.000 0.282 365 Y C 1.796 177.234 175.900 -0.770 0.000 1.152 365 Y CA 1.726 59.108 58.100 -1.197 0.000 1.136 365 Y CB -0.563 37.120 38.460 -1.295 0.000 0.975 365 Y HN 0.106 nan 8.280 nan 0.000 0.498 366 Y N -0.166 119.725 120.300 -0.681 0.000 2.293 366 Y HA -0.207 4.346 4.550 0.004 0.000 0.291 366 Y C 2.801 178.462 175.900 -0.399 0.000 1.137 366 Y CA 1.694 59.391 58.100 -0.672 0.000 1.202 366 Y CB -0.614 37.319 38.460 -0.878 0.000 0.990 366 Y HN 0.096 nan 8.280 nan 0.000 0.537 367 S N -0.435 115.214 115.700 -0.084 0.000 2.370 367 S HA -0.261 4.212 4.470 0.004 0.000 0.226 367 S C 2.286 176.793 174.600 -0.156 0.000 1.033 367 S CA 1.634 59.800 58.200 -0.056 0.000 1.011 367 S CB -0.716 62.433 63.200 -0.085 0.000 0.852 367 S HN 0.663 nan 8.310 nan 0.000 0.457 368 S N 2.443 117.987 115.700 -0.260 0.000 2.399 368 S HA -0.061 4.412 4.470 0.004 0.000 0.231 368 S C 1.677 176.141 174.600 -0.227 0.000 1.022 368 S CA 1.118 59.209 58.200 -0.182 0.000 0.983 368 S CB -0.868 62.271 63.200 -0.103 0.000 0.803 368 S HN 0.728 nan 8.310 nan 0.000 0.480 369 I N -1.984 118.331 120.570 -0.425 0.000 3.749 369 I HA 0.351 4.524 4.170 0.004 0.000 0.314 369 I C -0.063 175.940 176.117 -0.189 0.000 1.267 369 I CA -0.431 60.663 61.300 -0.343 0.000 1.169 369 I CB -0.647 37.028 38.000 -0.542 0.000 1.009 369 I HN 0.006 nan 8.210 nan 0.000 0.444 370 K N 1.903 122.226 120.400 -0.129 0.000 3.148 370 K HA -0.159 4.163 4.320 0.004 0.000 0.267 370 K C -0.071 176.525 176.600 -0.006 0.000 0.996 370 K CA 0.313 56.572 56.287 -0.046 0.000 0.737 370 K CB -1.019 31.459 32.500 -0.035 0.000 1.308 370 K HN 0.500 nan 8.250 nan 0.000 0.470 371 R N 0.011 120.523 120.500 0.020 0.000 2.592 371 R HA 0.150 4.492 4.340 0.004 0.000 0.439 371 R C -0.255 176.136 176.300 0.153 0.000 0.995 371 R CA -0.398 55.759 56.100 0.096 0.000 1.141 371 R CB -0.033 30.355 30.300 0.147 0.000 1.495 371 R HN 0.223 nan 8.270 nan 0.000 0.579 372 F N 1.235 121.186 119.950 0.002 0.000 2.543 372 F HA 0.287 4.817 4.527 0.005 0.000 0.375 372 F C 1.433 177.328 175.800 0.160 0.000 1.075 372 F CA 1.702 59.735 58.000 0.055 0.000 1.225 372 F CB 0.749 39.748 39.000 -0.001 0.000 1.099 372 F HN 0.521 nan 8.300 nan 0.000 0.561 373 G N 3.224 111.955 108.800 -0.115 0.000 2.162 373 G HA2 -0.301 3.662 3.960 0.004 0.000 0.260 373 G HA3 -0.301 3.662 3.960 0.004 0.000 0.260 373 G C 0.265 175.096 174.900 -0.116 0.000 0.976 373 G CA 0.325 45.287 45.100 -0.229 0.000 0.655 373 G HN 1.152 nan 8.290 nan 0.000 0.533 374 S N -0.617 115.058 115.700 -0.041 0.000 2.608 374 S HA 0.479 4.952 4.470 0.004 0.000 0.261 374 S C 1.413 175.949 174.600 -0.107 0.000 1.314 374 S CA 0.566 58.741 58.200 -0.041 0.000 0.992 374 S CB 1.728 64.938 63.200 0.016 0.000 0.935 374 S HN 0.444 nan 8.310 nan 0.000 0.564 375 K N 0.744 121.099 120.400 -0.076 0.000 2.032 375 K HA -0.170 4.153 4.320 0.004 0.000 0.209 375 K C 2.287 178.826 176.600 -0.101 0.000 1.048 375 K CA 1.452 57.686 56.287 -0.089 0.000 0.927 375 K CB -0.922 31.547 32.500 -0.051 0.000 0.712 375 K HN 0.786 nan 8.250 nan 0.000 0.441 376 A N 0.427 123.212 122.820 -0.058 0.000 1.940 376 A HA -0.235 4.088 4.320 0.004 0.000 0.219 376 A C 2.017 179.460 177.584 -0.235 0.000 1.176 376 A CA 1.798 53.815 52.037 -0.034 0.000 0.631 376 A CB -0.870 18.197 19.000 0.111 0.000 0.814 376 A HN 0.631 nan 8.150 nan 0.000 0.446 377 H N -1.404 117.291 119.070 -0.626 0.000 2.299 377 H HA -0.103 4.456 4.556 0.004 0.000 0.302 377 H C 2.048 177.001 175.328 -0.625 0.000 1.078 377 H CA 1.419 56.776 56.048 -1.153 0.000 1.323 377 H CB -0.066 29.131 29.762 -0.942 0.000 1.381 377 H HN 0.320 nan 8.280 nan 0.000 0.498 378 M N 0.999 120.324 119.600 -0.459 0.000 2.086 378 M HA -0.154 4.329 4.480 0.004 0.000 0.261 378 M C 1.711 177.863 176.300 -0.247 0.000 1.067 378 M CA 1.198 56.256 55.300 -0.403 0.000 1.116 378 M CB -0.866 31.546 32.600 -0.313 0.000 1.348 378 M HN 0.332 nan 8.290 nan 0.000 0.407 379 D N -0.255 120.039 120.400 -0.176 0.000 2.117 379 D HA -0.164 4.479 4.640 0.004 0.000 0.197 379 D C 2.106 178.360 176.300 -0.077 0.000 0.987 379 D CA 1.144 55.082 54.000 -0.103 0.000 0.829 379 D CB -0.313 40.450 40.800 -0.061 0.000 0.961 379 D HN 0.149 nan 8.370 nan 0.000 0.460 380 R N 0.743 121.194 120.500 -0.082 0.000 2.081 380 R HA -0.020 4.323 4.340 0.004 0.000 0.235 380 R C 2.294 178.576 176.300 -0.030 0.000 1.131 380 R CA 0.949 57.046 56.100 -0.006 0.000 0.960 380 R CB -0.807 29.545 30.300 0.085 0.000 0.856 380 R HN 0.196 nan 8.270 nan 0.000 0.436 381 L N 0.147 121.312 121.223 -0.096 0.000 2.012 381 L HA -0.165 4.177 4.340 0.004 0.000 0.210 381 L C 2.584 179.396 176.870 -0.097 0.000 1.073 381 L CA 2.050 56.828 54.840 -0.105 0.000 0.748 381 L CB -0.641 41.306 42.059 -0.186 0.000 0.891 381 L HN 0.395 nan 8.230 nan 0.000 0.431 382 E N 0.369 120.505 120.200 -0.106 0.000 2.051 382 E HA -0.302 4.051 4.350 0.004 0.000 0.192 382 E C 2.137 178.709 176.600 -0.047 0.000 0.991 382 E CA 1.592 57.942 56.400 -0.084 0.000 0.799 382 E CB -0.005 29.643 29.700 -0.086 0.000 0.748 382 E HN 0.457 nan 8.360 nan 0.000 0.449 383 E N -0.108 120.073 120.200 -0.031 0.000 2.085 383 E HA -0.184 4.168 4.350 0.004 0.000 0.194 383 E C 2.117 178.721 176.600 0.007 0.000 0.994 383 E CA 1.431 57.831 56.400 -0.001 0.000 0.801 383 E CB 0.102 29.812 29.700 0.018 0.000 0.743 383 E HN 0.179 nan 8.360 nan 0.000 0.453 384 V N 1.967 121.866 119.914 -0.024 0.000 2.358 384 V HA -0.269 3.854 4.120 0.004 0.000 0.246 384 V C 2.444 178.506 176.094 -0.054 0.000 1.047 384 V CA 2.018 64.261 62.300 -0.094 0.000 1.035 384 V CB -0.848 30.806 31.823 -0.283 0.000 0.658 384 V HN 0.450 nan 8.190 nan 0.000 0.452 385 N N 0.167 118.859 118.700 -0.013 0.000 2.069 385 N HA -0.249 4.494 4.740 0.004 0.000 0.191 385 N C 1.946 177.527 175.510 0.118 0.000 1.031 385 N CA 1.617 54.718 53.050 0.085 0.000 0.852 385 N CB -0.031 38.438 38.487 -0.031 0.000 1.018 385 N HN 0.485 nan 8.380 nan 0.000 0.423 386 K N 0.663 121.091 120.400 0.048 0.000 2.057 386 K HA -0.131 4.191 4.320 0.004 0.000 0.207 386 K C 1.982 178.627 176.600 0.074 0.000 1.049 386 K CA 1.018 57.336 56.287 0.051 0.000 0.931 386 K CB -0.110 32.403 32.500 0.021 0.000 0.714 386 K HN 0.303 nan 8.250 nan 0.000 0.440 387 E N 0.830 121.074 120.200 0.073 0.000 2.077 387 E HA -0.175 4.178 4.350 0.004 0.000 0.193 387 E C 1.973 178.633 176.600 0.100 0.000 0.989 387 E CA 0.929 57.382 56.400 0.088 0.000 0.800 387 E CB 0.030 29.799 29.700 0.116 0.000 0.746 387 E HN 0.236 nan 8.360 nan 0.000 0.452 388 I N 1.378 122.016 120.570 0.113 0.000 2.163 388 I HA -0.291 3.882 4.170 0.004 0.000 0.240 388 I C 2.670 178.841 176.117 0.090 0.000 1.081 388 I CA 1.561 62.906 61.300 0.075 0.000 1.353 388 I CB -0.516 37.480 38.000 -0.007 0.000 1.054 388 I HN 0.215 nan 8.210 nan 0.000 0.407 389 E N 0.660 120.993 120.200 0.222 0.000 2.118 389 E HA -0.279 4.073 4.350 0.004 0.000 0.195 389 E C 2.144 178.805 176.600 0.102 0.000 0.992 389 E CA 1.910 58.436 56.400 0.210 0.000 0.804 389 E CB -0.317 29.509 29.700 0.210 0.000 0.741 389 E HN 0.427 nan 8.360 nan 0.000 0.458 390 S N 0.292 116.039 115.700 0.079 0.000 2.406 390 S HA -0.065 4.408 4.470 0.004 0.000 0.224 390 S C 2.053 176.675 174.600 0.037 0.000 1.030 390 S CA 1.406 59.636 58.200 0.051 0.000 0.958 390 S CB -0.150 63.077 63.200 0.045 0.000 0.811 390 S HN 0.522 nan 8.310 nan 0.000 0.489 391 T N -3.228 111.348 114.554 0.037 0.000 3.040 391 T HA 0.398 4.750 4.350 0.004 0.000 0.266 391 T C 0.707 175.410 174.700 0.005 0.000 1.005 391 T CA 0.724 62.836 62.100 0.021 0.000 0.906 391 T CB -0.021 68.862 68.868 0.025 0.000 1.082 391 T HN 0.245 nan 8.240 nan 0.000 0.531 392 S N -0.340 115.359 115.700 -0.002 0.000 2.981 392 S HA -0.164 4.309 4.470 0.004 0.000 0.274 392 S C 0.338 174.912 174.600 -0.043 0.000 1.297 392 S CA 1.602 59.778 58.200 -0.041 0.000 1.266 392 S CB -1.731 61.446 63.200 -0.039 0.000 1.542 392 S HN 1.010 nan 8.310 nan 0.000 0.674 393 T N -1.242 113.316 114.554 0.006 0.000 2.626 393 T HA 0.715 5.068 4.350 0.004 0.000 0.299 393 T C -1.940 172.867 174.700 0.179 0.000 1.181 393 T CA 0.035 62.157 62.100 0.036 0.000 1.053 393 T CB 1.490 70.326 68.868 -0.055 0.000 1.566 393 T HN 0.684 nan 8.240 nan 0.000 0.486 394 Y N -0.660 119.610 120.300 -0.049 0.000 2.713 394 Y HA 0.771 5.324 4.550 0.004 0.000 0.335 394 Y C -1.648 174.247 175.900 -0.009 0.000 1.222 394 Y CA -1.267 56.825 58.100 -0.013 0.000 1.061 394 Y CB 0.928 39.397 38.460 0.015 0.000 1.314 394 Y HN 0.344 nan 8.280 nan 0.000 0.453 395 Q N 2.486 122.322 119.800 0.059 0.000 2.293 395 Q HA 0.467 4.810 4.340 0.004 0.000 0.261 395 Q C -0.863 175.184 176.000 0.078 0.000 0.960 395 Q CA -0.731 55.062 55.803 -0.017 0.000 0.882 395 Q CB 2.611 31.368 28.738 0.032 0.000 1.275 395 Q HN 0.794 nan 8.270 nan 0.000 0.445 396 L N 2.515 123.738 121.223 0.001 0.000 2.397 396 L HA 0.174 4.517 4.340 0.004 0.000 0.271 396 L C 0.800 177.700 176.870 0.050 0.000 1.148 396 L CA -0.422 54.460 54.840 0.069 0.000 0.825 396 L CB 0.331 42.396 42.059 0.009 0.000 1.117 396 L HN 0.208 nan 8.230 nan 0.000 0.456 397 K N 1.834 122.265 120.400 0.050 0.000 2.276 397 K HA 0.000 4.323 4.320 0.004 0.000 0.259 397 K C 0.609 177.190 176.600 -0.031 0.000 1.001 397 K CA -0.212 56.081 56.287 0.010 0.000 0.927 397 K CB 0.504 33.005 32.500 0.002 0.000 0.969 397 K HN 0.450 nan 8.250 nan 0.000 0.490 398 D N 0.743 121.127 120.400 -0.026 0.000 2.133 398 D HA -0.172 4.470 4.640 0.004 0.000 0.195 398 D C 1.640 177.912 176.300 -0.046 0.000 0.997 398 D CA 2.216 56.191 54.000 -0.041 0.000 0.840 398 D CB -0.350 40.435 40.800 -0.026 0.000 0.947 398 D HN 0.739 nan 8.370 nan 0.000 0.452 399 T N -0.990 113.538 114.554 -0.044 0.000 2.788 399 T HA -0.142 4.210 4.350 0.004 0.000 0.268 399 T C 1.797 176.430 174.700 -0.112 0.000 1.044 399 T CA 1.194 63.278 62.100 -0.028 0.000 1.139 399 T CB -0.363 68.517 68.868 0.019 0.000 0.867 399 T HN 0.238 nan 8.240 nan 0.000 0.454 400 E N 0.737 120.770 120.200 -0.279 0.000 2.107 400 E HA 0.075 4.428 4.350 0.004 0.000 0.191 400 E C 2.055 178.698 176.600 0.072 0.000 0.982 400 E CA 0.592 56.829 56.400 -0.271 0.000 0.809 400 E CB -0.254 29.341 29.700 -0.175 0.000 0.756 400 E HN 0.287 nan 8.360 nan 0.000 0.459 401 L N 1.067 122.268 121.223 -0.036 0.000 2.017 401 L HA -0.157 4.186 4.340 0.004 0.000 0.208 401 L C 2.013 178.844 176.870 -0.064 0.000 1.073 401 L CA 1.537 56.306 54.840 -0.118 0.000 0.745 401 L CB -0.190 41.757 42.059 -0.188 0.000 0.894 401 L HN 0.107 nan 8.230 nan 0.000 0.432 402 I N -1.794 118.772 120.570 -0.006 0.000 2.142 402 I HA -0.357 3.815 4.170 0.004 0.000 0.240 402 I C 2.390 178.599 176.117 0.153 0.000 1.078 402 I CA 1.833 63.153 61.300 0.032 0.000 1.343 402 I CB -0.552 37.468 38.000 0.034 0.000 1.046 402 I HN 0.338 nan 8.210 nan 0.000 0.405 403 Y N 1.736 122.114 120.300 0.131 0.000 2.114 403 Y HA -0.270 4.282 4.550 0.004 0.000 0.282 403 Y C 2.409 178.501 175.900 0.320 0.000 1.165 403 Y CA 1.847 60.112 58.100 0.274 0.000 1.148 403 Y CB -0.857 37.768 38.460 0.275 0.000 0.972 403 Y HN 0.114 nan 8.280 nan 0.000 0.504 404 G N -0.288 108.724 108.800 0.354 0.000 2.440 404 G HA2 -0.288 3.674 3.960 0.004 0.000 0.218 404 G HA3 -0.288 3.674 3.960 0.004 0.000 0.218 404 G C 1.788 176.664 174.900 -0.040 0.000 1.154 404 G CA 1.115 46.313 45.100 0.163 0.000 0.767 404 G HN 0.640 nan 8.290 nan 0.000 0.552 405 A N 0.674 123.460 122.820 -0.058 0.000 1.898 405 A HA 0.043 4.365 4.320 0.004 0.000 0.216 405 A C 2.302 179.925 177.584 0.065 0.000 1.181 405 A CA 1.905 53.898 52.037 -0.074 0.000 0.620 405 A CB -0.338 18.623 19.000 -0.065 0.000 0.819 405 A HN 0.368 nan 8.150 nan 0.000 0.442 406 K N -1.322 119.160 120.400 0.136 0.000 2.097 406 K HA -0.172 4.150 4.320 0.004 0.000 0.206 406 K C 1.935 178.585 176.600 0.083 0.000 1.049 406 K CA 1.760 58.200 56.287 0.255 0.000 0.933 406 K CB -0.285 32.400 32.500 0.308 0.000 0.717 406 K HN 0.650 nan 8.250 nan 0.000 0.442 407 H N -0.152 118.830 119.070 -0.148 0.000 2.395 407 H HA 0.045 4.603 4.556 0.004 0.000 0.299 407 H C 1.925 177.125 175.328 -0.214 0.000 1.070 407 H CA 1.220 57.085 56.048 -0.304 0.000 1.356 407 H CB -0.118 29.371 29.762 -0.455 0.000 1.401 407 H HN 0.237 nan 8.280 nan 0.000 0.524 408 A N 0.579 123.313 122.820 -0.144 0.000 1.908 408 A HA -0.231 4.091 4.320 0.004 0.000 0.218 408 A C 2.077 179.653 177.584 -0.012 0.000 1.181 408 A CA 1.685 53.525 52.037 -0.329 0.000 0.627 408 A CB -1.035 17.361 19.000 -1.007 0.000 0.818 408 A HN 0.613 nan 8.150 nan 0.000 0.445 409 W N 0.718 121.998 121.300 -0.033 0.000 2.378 409 W HA -0.116 4.547 4.660 0.004 0.000 0.313 409 W C 2.388 178.859 176.519 -0.079 0.000 1.197 409 W CA 1.512 58.887 57.345 0.050 0.000 1.304 409 W CB -0.794 28.698 29.460 0.054 0.000 1.148 409 W HN 0.364 nan 8.180 nan 0.000 0.494 410 R N 0.283 120.671 120.500 -0.187 0.000 2.117 410 R HA -0.205 4.137 4.340 0.004 0.000 0.243 410 R C 1.524 177.630 176.300 -0.322 0.000 1.143 410 R CA 1.882 57.624 56.100 -0.597 0.000 0.968 410 R CB -0.539 28.973 30.300 -1.314 0.000 0.863 410 R HN 0.122 nan 8.270 nan 0.000 0.444 411 N N 0.075 118.663 118.700 -0.186 0.000 2.398 411 N HA 0.022 4.764 4.740 0.004 0.000 0.188 411 N C -0.431 175.052 175.510 -0.046 0.000 1.122 411 N CA 0.582 53.564 53.050 -0.114 0.000 0.866 411 N CB 0.599 39.035 38.487 -0.085 0.000 0.970 411 N HN 0.151 nan 8.380 nan 0.000 0.462 412 A N 1.165 124.006 122.820 0.034 0.000 2.655 412 A HA 0.157 4.480 4.320 0.004 0.000 0.297 412 A C 1.433 179.031 177.584 0.023 0.000 1.461 412 A CA -0.215 51.859 52.037 0.062 0.000 1.146 412 A CB -0.273 18.829 19.000 0.169 0.000 1.108 412 A HN 0.267 nan 8.150 nan 0.000 0.550 413 S N 2.555 118.233 115.700 -0.037 0.000 2.469 413 S HA -0.157 4.316 4.470 0.004 0.000 0.238 413 S C 1.418 176.001 174.600 -0.029 0.000 0.998 413 S CA 1.081 59.259 58.200 -0.037 0.000 0.957 413 S CB -0.213 62.929 63.200 -0.096 0.000 0.764 413 S HN 0.747 nan 8.310 nan 0.000 0.514 414 R N -0.282 120.171 120.500 -0.078 0.000 2.334 414 R HA 0.272 4.615 4.340 0.004 0.000 0.220 414 R C 0.045 176.374 176.300 0.049 0.000 0.917 414 R CA -0.014 56.050 56.100 -0.060 0.000 1.073 414 R CB -0.128 29.931 30.300 -0.401 0.000 1.056 414 R HN 0.430 nan 8.270 nan 0.000 0.506 415 C N 0.352 119.671 119.300 0.031 0.000 2.255 415 C HA 0.246 4.708 4.460 0.004 0.000 0.326 415 C C 1.841 176.817 174.990 -0.023 0.000 1.258 415 C CA -0.728 58.334 59.018 0.074 0.000 1.676 415 C CB 0.620 28.477 27.740 0.194 0.000 2.314 415 C HN 0.285 nan 8.230 nan 0.000 0.509 416 V N 5.877 125.732 119.914 -0.100 0.000 3.217 416 V HA 0.172 4.294 4.120 0.004 0.000 0.264 416 V C 1.827 177.957 176.094 0.060 0.000 1.135 416 V CA 2.295 64.438 62.300 -0.262 0.000 1.142 416 V CB -0.119 31.572 31.823 -0.220 0.000 0.754 416 V HN 1.078 nan 8.190 nan 0.000 0.484 417 G N -0.842 108.033 108.800 0.125 0.000 3.284 417 G HA2 0.031 3.993 3.960 0.004 0.000 0.236 417 G HA3 0.031 3.993 3.960 0.004 0.000 0.236 417 G C 1.309 176.266 174.900 0.096 0.000 1.158 417 G CA -0.289 44.899 45.100 0.146 0.000 0.774 417 G HN 0.434 nan 8.290 nan 0.000 0.545 418 R N -0.169 120.335 120.500 0.007 0.000 2.293 418 R HA 0.083 4.426 4.340 0.004 0.000 0.219 418 R C 2.098 177.920 176.300 -0.797 0.000 1.091 418 R CA 0.250 56.086 56.100 -0.439 0.000 1.004 418 R CB -0.240 29.906 30.300 -0.258 0.000 0.865 418 R HN 0.441 nan 8.270 nan 0.000 0.469 419 I N 1.133 121.346 120.570 -0.597 0.000 2.399 419 I HA -0.312 3.860 4.170 0.004 0.000 0.254 419 I C 1.433 177.354 176.117 -0.326 0.000 1.146 419 I CA 1.469 62.521 61.300 -0.413 0.000 1.412 419 I CB 0.140 38.105 38.000 -0.059 0.000 1.076 419 I HN 0.210 nan 8.210 nan 0.000 0.432 420 Q N 0.346 119.912 119.800 -0.390 0.000 2.403 420 Q HA -0.102 4.241 4.340 0.004 0.000 0.203 420 Q C 1.635 177.137 176.000 -0.830 0.000 0.932 420 Q CA 0.542 56.115 55.803 -0.384 0.000 0.945 420 Q CB -0.218 28.470 28.738 -0.083 0.000 1.045 420 Q HN 0.809 nan 8.270 nan 0.000 0.511 421 W N 1.182 121.729 121.300 -1.255 0.000 2.325 421 W HA -0.224 4.438 4.660 0.004 0.000 0.299 421 W C 1.388 177.562 176.519 -0.575 0.000 1.215 421 W CA 1.555 58.008 57.345 -1.486 0.000 1.244 421 W CB -1.216 27.581 29.460 -1.105 0.000 1.140 421 W HN 0.175 nan 8.180 nan 0.000 0.523 422 S N 0.891 115.749 115.700 -1.404 0.000 2.489 422 S HA 0.005 4.478 4.470 0.004 0.000 0.228 422 S C 0.632 174.946 174.600 -0.476 0.000 0.995 422 S CA 0.285 57.758 58.200 -1.212 0.000 0.934 422 S CB -0.424 61.844 63.200 -1.554 0.000 0.771 422 S HN 0.250 nan 8.310 nan 0.000 0.522 423 K N 1.403 121.626 120.400 -0.296 0.000 2.300 423 K HA 0.582 4.904 4.320 0.004 0.000 0.264 423 K C -1.364 175.308 176.600 0.121 0.000 1.083 423 K CA -0.409 55.840 56.287 -0.063 0.000 0.958 423 K CB 1.227 33.723 32.500 -0.006 0.000 1.318 423 K HN 0.232 nan 8.250 nan 0.000 0.448 424 L N 1.986 123.268 121.223 0.098 0.000 2.505 424 L HA 0.277 4.619 4.340 0.004 0.000 0.266 424 L C -1.555 175.300 176.870 -0.025 0.000 0.954 424 L CA -0.512 54.416 54.840 0.147 0.000 0.852 424 L CB 2.077 44.301 42.059 0.276 0.000 1.282 424 L HN 0.396 nan 8.230 nan 0.000 0.403 425 Q N 3.070 122.800 119.800 -0.118 0.000 2.294 425 Q HA 0.573 4.916 4.340 0.004 0.000 0.257 425 Q C -1.494 174.154 176.000 -0.586 0.000 0.955 425 Q CA -0.121 55.437 55.803 -0.408 0.000 0.936 425 Q CB 1.263 29.662 28.738 -0.566 0.000 1.188 425 Q HN 0.547 nan 8.270 nan 0.000 0.420 426 V N 5.986 125.570 119.914 -0.549 0.000 2.370 426 V HA 0.406 4.528 4.120 0.004 0.000 0.279 426 V C -0.658 175.077 176.094 -0.599 0.000 1.029 426 V CA -0.509 61.524 62.300 -0.444 0.000 0.870 426 V CB 0.437 32.118 31.823 -0.236 0.000 0.984 426 V HN 0.630 nan 8.190 nan 0.000 0.451 427 F N 2.744 122.560 119.950 -0.224 0.000 2.388 427 F HA 0.381 4.910 4.527 0.004 0.000 0.358 427 F C 0.406 176.037 175.800 -0.283 0.000 1.122 427 F CA -1.072 56.795 58.000 -0.222 0.000 1.056 427 F CB 1.152 40.033 39.000 -0.199 0.000 1.155 427 F HN 0.430 nan 8.300 nan 0.000 0.461 428 D N 3.251 123.613 120.400 -0.064 0.000 2.365 428 D HA 0.369 5.011 4.640 0.004 0.000 0.237 428 D C 0.095 176.207 176.300 -0.313 0.000 1.190 428 D CA 0.014 53.901 54.000 -0.188 0.000 0.867 428 D CB 1.213 41.945 40.800 -0.114 0.000 1.050 428 D HN 0.606 nan 8.370 nan 0.000 0.491 429 A N 4.612 127.062 122.820 -0.617 0.000 2.708 429 A HA 0.168 4.491 4.320 0.004 0.000 0.293 429 A C 1.541 178.806 177.584 -0.532 0.000 1.303 429 A CA -0.402 51.003 52.037 -1.053 0.000 0.949 429 A CB -0.041 17.799 19.000 -1.934 0.000 1.121 429 A HN 0.550 nan 8.150 nan 0.000 0.542 430 R N 0.435 120.762 120.500 -0.288 0.000 2.316 430 R HA -0.061 4.282 4.340 0.004 0.000 0.202 430 R C 0.609 176.850 176.300 -0.098 0.000 1.029 430 R CA 1.116 57.116 56.100 -0.166 0.000 1.018 430 R CB 0.052 30.306 30.300 -0.076 0.000 0.888 430 R HN 0.650 nan 8.270 nan 0.000 0.471 431 D N -0.709 119.666 120.400 -0.042 0.000 2.328 431 D HA -0.056 4.587 4.640 0.004 0.000 0.226 431 D C 0.244 176.620 176.300 0.127 0.000 1.066 431 D CA -0.275 53.757 54.000 0.054 0.000 0.861 431 D CB -0.447 40.410 40.800 0.095 0.000 0.912 431 D HN -0.009 nan 8.370 nan 0.000 0.521 432 C N 1.237 120.603 119.300 0.110 0.000 2.601 432 C HA 0.488 4.950 4.460 0.004 0.000 0.409 432 C C 1.824 177.008 174.990 0.324 0.000 1.293 432 C CA 0.658 59.847 59.018 0.285 0.000 2.101 432 C CB 0.063 28.039 27.740 0.392 0.000 2.639 432 C HN 0.563 nan 8.230 nan 0.000 0.592 433 T N 0.361 115.145 114.554 0.383 0.000 2.966 433 T HA 0.254 4.607 4.350 0.004 0.000 0.254 433 T C 0.379 175.267 174.700 0.314 0.000 0.961 433 T CA 0.623 62.963 62.100 0.400 0.000 0.915 433 T CB -0.133 68.881 68.868 0.243 0.000 1.186 433 T HN 0.869 nan 8.240 nan 0.000 0.505 434 T N -1.589 113.130 114.554 0.276 0.000 2.887 434 T HA 0.817 5.170 4.350 0.004 0.000 0.292 434 T C 1.388 176.185 174.700 0.161 0.000 1.087 434 T CA -0.237 61.971 62.100 0.180 0.000 1.009 434 T CB 1.560 70.547 68.868 0.198 0.000 1.203 434 T HN 0.088 nan 8.240 nan 0.000 0.518 435 A N 0.032 122.921 122.820 0.114 0.000 1.930 435 A HA -0.003 4.319 4.320 0.004 0.000 0.217 435 A C 1.976 179.507 177.584 -0.088 0.000 1.175 435 A CA 1.684 53.758 52.037 0.062 0.000 0.627 435 A CB -1.448 17.656 19.000 0.174 0.000 0.815 435 A HN 1.014 nan 8.150 nan 0.000 0.443 436 H N -0.580 118.535 119.070 0.075 0.000 2.319 436 H HA -0.062 4.497 4.556 0.004 0.000 0.299 436 H C 2.391 177.717 175.328 -0.003 0.000 1.092 436 H CA 1.794 57.823 56.048 -0.031 0.000 1.302 436 H CB -0.334 29.509 29.762 0.135 0.000 1.373 436 H HN 0.485 nan 8.280 nan 0.000 0.497 437 G N 0.079 109.004 108.800 0.208 0.000 2.440 437 G HA2 -0.293 3.670 3.960 0.004 0.000 0.218 437 G HA3 -0.293 3.670 3.960 0.004 0.000 0.218 437 G C 1.624 176.699 174.900 0.291 0.000 1.154 437 G CA 1.191 46.429 45.100 0.229 0.000 0.767 437 G HN 0.295 nan 8.290 nan 0.000 0.552 438 M N -0.560 119.159 119.600 0.199 0.000 2.086 438 M HA 0.037 4.520 4.480 0.004 0.000 0.261 438 M C 2.325 178.694 176.300 0.115 0.000 1.067 438 M CA 1.334 56.707 55.300 0.122 0.000 1.116 438 M CB -0.459 31.971 32.600 -0.282 0.000 1.348 438 M HN 0.293 nan 8.290 nan 0.000 0.407 439 F N 1.253 121.006 119.950 -0.329 0.000 2.126 439 F HA -0.317 4.213 4.527 0.004 0.000 0.299 439 F C 2.102 177.799 175.800 -0.171 0.000 1.096 439 F CA 2.003 59.740 58.000 -0.439 0.000 1.255 439 F CB -0.218 38.124 39.000 -1.097 0.000 0.997 439 F HN 0.171 nan 8.300 nan 0.000 0.479 440 N N -0.572 117.989 118.700 -0.231 0.000 2.084 440 N HA -0.243 4.499 4.740 0.004 0.000 0.190 440 N C 1.788 177.148 175.510 -0.249 0.000 1.030 440 N CA 1.940 54.803 53.050 -0.311 0.000 0.849 440 N CB -0.670 37.701 38.487 -0.194 0.000 1.012 440 N HN 0.452 nan 8.380 nan 0.000 0.423 441 Y N 0.468 120.735 120.300 -0.055 0.000 2.114 441 Y HA -0.154 4.399 4.550 0.004 0.000 0.282 441 Y C 2.143 178.000 175.900 -0.072 0.000 1.165 441 Y CA 1.306 59.380 58.100 -0.042 0.000 1.148 441 Y CB -0.149 38.373 38.460 0.104 0.000 0.972 441 Y HN 0.135 nan 8.280 nan 0.000 0.504 442 I N -1.599 119.056 120.570 0.142 0.000 2.252 442 I HA -0.343 3.829 4.170 0.004 0.000 0.245 442 I C 2.345 178.397 176.117 -0.109 0.000 1.102 442 I CA 0.817 62.136 61.300 0.032 0.000 1.385 442 I CB -0.504 37.520 38.000 0.042 0.000 1.064 442 I HN 0.328 nan 8.210 nan 0.000 0.414 443 C N 0.893 120.024 119.300 -0.281 0.000 2.413 443 C HA -0.165 4.298 4.460 0.004 0.000 0.276 443 C C 2.651 177.544 174.990 -0.161 0.000 1.236 443 C CA 1.025 59.868 59.018 -0.292 0.000 1.735 443 C CB -1.418 26.024 27.740 -0.496 0.000 2.031 443 C HN 0.557 nan 8.230 nan 0.000 0.474 444 N N -0.160 118.430 118.700 -0.185 0.000 2.120 444 N HA -0.146 4.597 4.740 0.004 0.000 0.188 444 N C 1.447 176.868 175.510 -0.148 0.000 1.024 444 N CA 1.542 54.477 53.050 -0.191 0.000 0.852 444 N CB -0.926 37.379 38.487 -0.304 0.000 1.003 444 N HN 0.772 nan 8.380 nan 0.000 0.424 445 H N 0.329 119.247 119.070 -0.253 0.000 2.319 445 H HA -0.045 4.514 4.556 0.004 0.000 0.299 445 H C 1.831 177.187 175.328 0.047 0.000 1.092 445 H CA 1.581 57.558 56.048 -0.118 0.000 1.302 445 H CB 0.096 29.837 29.762 -0.034 0.000 1.373 445 H HN -0.086 nan 8.280 nan 0.000 0.497 446 V N 0.997 121.045 119.914 0.223 0.000 2.287 446 V HA -0.265 3.858 4.120 0.004 0.000 0.248 446 V C 2.535 178.708 176.094 0.131 0.000 1.053 446 V CA 2.286 64.676 62.300 0.150 0.000 1.027 446 V CB -0.549 31.283 31.823 0.015 0.000 0.646 446 V HN 0.419 nan 8.190 nan 0.000 0.447 447 K N -0.983 119.463 120.400 0.076 0.000 2.026 447 K HA -0.242 4.081 4.320 0.004 0.000 0.208 447 K C 2.276 178.933 176.600 0.095 0.000 1.048 447 K CA 2.084 58.406 56.287 0.057 0.000 0.929 447 K CB -0.387 32.123 32.500 0.016 0.000 0.713 447 K HN 0.546 nan 8.250 nan 0.000 0.439 448 Y N 0.647 120.961 120.300 0.022 0.000 2.128 448 Y HA -0.250 4.302 4.550 0.004 0.000 0.284 448 Y C 1.943 177.910 175.900 0.111 0.000 1.154 448 Y CA 1.872 60.014 58.100 0.070 0.000 1.149 448 Y CB -0.333 38.193 38.460 0.111 0.000 0.976 448 Y HN 0.158 nan 8.280 nan 0.000 0.505 449 A N -0.684 122.313 122.820 0.295 0.000 1.898 449 A HA -0.135 4.187 4.320 0.004 0.000 0.216 449 A C 2.195 179.845 177.584 0.110 0.000 1.181 449 A CA 2.071 54.246 52.037 0.230 0.000 0.620 449 A CB -1.283 17.922 19.000 0.342 0.000 0.819 449 A HN 0.517 nan 8.150 nan 0.000 0.442 450 T N -0.084 114.533 114.554 0.105 0.000 2.708 450 T HA -0.135 4.218 4.350 0.004 0.000 0.266 450 T C 1.124 175.832 174.700 0.013 0.000 1.037 450 T CA 1.436 63.581 62.100 0.076 0.000 1.146 450 T CB -0.421 68.490 68.868 0.072 0.000 0.865 450 T HN 0.649 nan 8.240 nan 0.000 0.435 451 N N 1.118 119.795 118.700 -0.039 0.000 2.716 451 N HA -0.226 4.517 4.740 0.004 0.000 0.250 451 N C -0.366 175.116 175.510 -0.046 0.000 1.033 451 N CA 0.762 53.761 53.050 -0.085 0.000 0.727 451 N CB -1.592 36.802 38.487 -0.156 0.000 0.950 451 N HN 0.602 nan 8.380 nan 0.000 0.541 452 K N -2.365 118.021 120.400 -0.023 0.000 3.016 452 K HA -0.231 4.092 4.320 0.004 0.000 0.262 452 K C 1.054 177.640 176.600 -0.023 0.000 1.043 452 K CA 1.044 57.319 56.287 -0.020 0.000 0.761 452 K CB -1.742 30.743 32.500 -0.025 0.000 1.230 452 K HN 0.939 nan 8.250 nan 0.000 0.485 453 G N 0.424 109.218 108.800 -0.010 0.000 2.259 453 G HA2 -0.309 3.653 3.960 0.004 0.000 0.217 453 G HA3 -0.309 3.653 3.960 0.004 0.000 0.217 453 G C -0.123 174.768 174.900 -0.015 0.000 1.001 453 G CA 0.081 45.175 45.100 -0.010 0.000 0.627 453 G HN 0.467 nan 8.290 nan 0.000 0.501 454 N N 1.307 119.986 118.700 -0.035 0.000 3.188 454 N HA 0.414 5.156 4.740 0.004 0.000 0.279 454 N C 0.100 175.585 175.510 -0.042 0.000 1.213 454 N CA -0.655 52.357 53.050 -0.063 0.000 1.138 454 N CB -0.096 38.348 38.487 -0.072 0.000 1.417 454 N HN 0.120 nan 8.380 nan 0.000 0.526 455 L N 2.304 123.533 121.223 0.009 0.000 2.485 455 L HA 0.132 4.474 4.340 0.004 0.000 0.275 455 L C 0.675 177.676 176.870 0.219 0.000 1.207 455 L CA 0.853 55.781 54.840 0.146 0.000 0.855 455 L CB 0.338 42.585 42.059 0.314 0.000 1.114 455 L HN 0.368 nan 8.230 nan 0.000 0.485 456 R N 1.316 121.954 120.500 0.229 0.000 2.575 456 R HA 0.432 4.775 4.340 0.004 0.000 0.293 456 R C -0.604 175.877 176.300 0.302 0.000 0.983 456 R CA -0.687 55.570 56.100 0.261 0.000 0.887 456 R CB 1.704 32.032 30.300 0.046 0.000 1.184 456 R HN 0.571 nan 8.270 nan 0.000 0.445 457 S N 1.488 117.361 115.700 0.289 0.000 2.549 457 S HA 0.411 4.884 4.470 0.004 0.000 0.286 457 S C -0.233 174.429 174.600 0.103 0.000 1.314 457 S CA -0.153 58.116 58.200 0.115 0.000 1.062 457 S CB 1.096 64.335 63.200 0.064 0.000 0.865 457 S HN 0.686 nan 8.310 nan 0.000 0.498 458 A N 2.755 125.582 122.820 0.011 0.000 2.606 458 A HA 0.822 5.144 4.320 0.004 0.000 0.293 458 A C -1.201 176.342 177.584 -0.068 0.000 1.082 458 A CA -0.676 51.285 52.037 -0.127 0.000 0.685 458 A CB 1.187 20.053 19.000 -0.223 0.000 1.284 458 A HN 0.799 nan 8.150 nan 0.000 0.408 459 I N 0.445 120.974 120.570 -0.067 0.000 2.686 459 I HA 0.653 4.825 4.170 0.004 0.000 0.295 459 I C -0.979 175.213 176.117 0.125 0.000 1.114 459 I CA -0.124 61.263 61.300 0.144 0.000 1.038 459 I CB 2.403 40.470 38.000 0.111 0.000 1.238 459 I HN 0.592 nan 8.210 nan 0.000 0.420 460 T N 7.847 122.539 114.554 0.229 0.000 2.779 460 T HA 0.571 4.924 4.350 0.004 0.000 0.280 460 T C -0.377 174.163 174.700 -0.266 0.000 0.987 460 T CA -0.220 61.877 62.100 -0.006 0.000 0.966 460 T CB 0.885 69.767 68.868 0.022 0.000 0.933 460 T HN 0.305 nan 8.240 nan 0.000 0.442 461 I N 4.117 124.428 120.570 -0.432 0.000 2.354 461 I HA 0.398 4.571 4.170 0.004 0.000 0.286 461 I C -0.530 175.287 176.117 -0.500 0.000 1.007 461 I CA -0.665 60.406 61.300 -0.383 0.000 1.167 461 I CB 0.703 38.467 38.000 -0.394 0.000 1.320 461 I HN 0.471 nan 8.210 nan 0.000 0.458 462 F N 6.662 126.545 119.950 -0.112 0.000 2.368 462 F HA 0.436 4.966 4.527 0.004 0.000 0.315 462 F C -1.861 173.801 175.800 -0.230 0.000 1.145 462 F CA -2.313 55.535 58.000 -0.253 0.000 1.095 462 F CB -0.110 38.778 39.000 -0.187 0.000 1.286 462 F HN 0.219 nan 8.300 nan 0.000 0.530 463 P HA -0.018 nan 4.420 nan 0.000 0.265 463 P C -0.969 176.243 177.300 -0.145 0.000 1.187 463 P CA -0.132 62.775 63.100 -0.321 0.000 0.766 463 P CB 0.228 31.553 31.700 -0.625 0.000 0.820 464 Q N 3.046 122.703 119.800 -0.238 0.000 2.454 464 Q HA 0.129 4.472 4.340 0.004 0.000 0.247 464 Q C 0.171 176.025 176.000 -0.243 0.000 1.028 464 Q CA -0.565 54.901 55.803 -0.561 0.000 0.910 464 Q CB 0.698 28.778 28.738 -1.097 0.000 1.276 464 Q HN 0.323 nan 8.270 nan 0.000 0.489 465 R N 0.425 120.790 120.500 -0.224 0.000 2.640 465 R HA -0.024 4.319 4.340 0.004 0.000 0.270 465 R C 0.255 176.495 176.300 -0.100 0.000 1.024 465 R CA 1.167 57.213 56.100 -0.090 0.000 1.085 465 R CB 0.489 30.734 30.300 -0.092 0.000 0.963 465 R HN 0.975 nan 8.270 nan 0.000 0.426 466 T N -0.768 113.773 114.554 -0.020 0.000 3.571 466 T HA 0.016 4.368 4.350 0.004 0.000 0.217 466 T C 0.786 175.481 174.700 -0.008 0.000 0.925 466 T CA 0.237 62.318 62.100 -0.032 0.000 1.376 466 T CB -0.195 68.656 68.868 -0.028 0.000 1.375 466 T HN 0.721 nan 8.240 nan 0.000 0.404 467 D N 0.808 121.238 120.400 0.049 0.000 2.363 467 D HA 0.322 4.964 4.640 0.004 0.000 0.214 467 D C 1.549 177.879 176.300 0.051 0.000 1.093 467 D CA 0.412 54.444 54.000 0.053 0.000 0.837 467 D CB -0.341 40.511 40.800 0.087 0.000 0.948 467 D HN 0.901 nan 8.370 nan 0.000 0.507 468 G N 0.927 109.755 108.800 0.048 0.000 2.184 468 G HA2 -0.382 3.581 3.960 0.004 0.000 0.264 468 G HA3 -0.382 3.581 3.960 0.004 0.000 0.264 468 G C 0.965 175.868 174.900 0.006 0.000 0.975 468 G CA 0.591 45.702 45.100 0.019 0.000 0.642 468 G HN 0.475 nan 8.290 nan 0.000 0.536 469 K N -0.836 119.581 120.400 0.029 0.000 2.374 469 K HA 0.270 4.593 4.320 0.004 0.000 0.202 469 K C 0.608 177.005 176.600 -0.338 0.000 1.040 469 K CA 0.205 56.419 56.287 -0.121 0.000 1.085 469 K CB 0.457 32.882 32.500 -0.124 0.000 0.873 469 K HN 0.505 nan 8.250 nan 0.000 0.539 470 H N 0.176 119.247 119.070 0.001 0.000 2.549 470 H HA 0.181 4.739 4.556 0.004 0.000 0.253 470 H C -1.104 174.237 175.328 0.022 0.000 1.170 470 H CA -0.752 55.296 56.048 0.001 0.000 0.943 470 H CB 0.278 30.058 29.762 0.029 0.000 1.849 470 H HN -0.020 nan 8.280 nan 0.000 0.603 471 D N 0.430 120.875 120.400 0.075 0.000 2.424 471 D HA 0.015 4.657 4.640 0.004 0.000 0.244 471 D C -0.084 176.254 176.300 0.063 0.000 1.134 471 D CA 0.278 54.349 54.000 0.118 0.000 0.881 471 D CB 0.485 41.326 40.800 0.068 0.000 1.191 471 D HN 0.115 nan 8.370 nan 0.000 0.445 472 F N 2.607 122.585 119.950 0.046 0.000 2.438 472 F HA 0.312 4.841 4.527 0.004 0.000 0.356 472 F C 1.038 176.856 175.800 0.030 0.000 1.099 472 F CA -0.099 57.913 58.000 0.020 0.000 1.185 472 F CB 0.592 39.610 39.000 0.030 0.000 1.115 472 F HN -0.139 nan 8.300 nan 0.000 0.526 473 R N 2.258 122.839 120.500 0.136 0.000 2.673 473 R HA 0.528 4.871 4.340 0.004 0.000 0.281 473 R C -1.572 174.843 176.300 0.191 0.000 0.991 473 R CA -0.993 55.200 56.100 0.155 0.000 0.896 473 R CB 2.002 32.376 30.300 0.124 0.000 1.201 473 R HN 0.325 nan 8.270 nan 0.000 0.457 474 V N 3.032 123.043 119.914 0.161 0.000 2.364 474 V HA 0.132 4.254 4.120 0.004 0.000 0.272 474 V C 0.427 176.687 176.094 0.277 0.000 1.036 474 V CA -0.419 61.989 62.300 0.180 0.000 0.880 474 V CB 1.061 32.934 31.823 0.083 0.000 0.991 474 V HN 0.739 nan 8.190 nan 0.000 0.460 475 W N 2.243 123.593 121.300 0.083 0.000 2.467 475 W HA 0.027 4.690 4.660 0.005 0.000 0.275 475 W C 1.062 177.638 176.519 0.096 0.000 1.239 475 W CA -0.346 57.134 57.345 0.225 0.000 1.266 475 W CB -0.672 29.047 29.460 0.432 0.000 1.112 475 W HN 0.522 nan 8.180 nan 0.000 0.576 476 N N 0.197 118.933 118.700 0.061 0.000 2.454 476 N HA -0.015 4.728 4.740 0.004 0.000 0.254 476 N C 1.385 176.712 175.510 -0.305 0.000 1.228 476 N CA 0.926 53.662 53.050 -0.523 0.000 0.900 476 N CB 0.742 39.038 38.487 -0.317 0.000 1.089 476 N HN -0.066 nan 8.380 nan 0.000 0.449 477 S N 1.421 116.904 115.700 -0.362 0.000 2.414 477 S HA -0.049 4.423 4.470 0.004 0.000 0.227 477 S C 0.340 174.834 174.600 -0.177 0.000 1.022 477 S CA 0.675 58.770 58.200 -0.175 0.000 0.958 477 S CB 0.098 63.245 63.200 -0.088 0.000 0.797 477 S HN 0.656 nan 8.310 nan 0.000 0.493 478 Q N -0.591 119.080 119.800 -0.216 0.000 2.423 478 Q HA 0.516 4.859 4.340 0.004 0.000 0.278 478 Q C 0.354 176.203 176.000 -0.252 0.000 1.097 478 Q CA -0.563 55.110 55.803 -0.216 0.000 0.809 478 Q CB 2.018 30.671 28.738 -0.142 0.000 1.391 478 Q HN 0.141 nan 8.270 nan 0.000 0.428 479 L N 0.587 121.659 121.223 -0.251 0.000 2.046 479 L HA -0.017 4.325 4.340 0.004 0.000 0.208 479 L C 0.639 177.348 176.870 -0.269 0.000 1.077 479 L CA 1.294 56.000 54.840 -0.223 0.000 0.747 479 L CB -0.049 41.875 42.059 -0.224 0.000 0.896 479 L HN 0.483 nan 8.230 nan 0.000 0.432 480 I N -0.051 120.275 120.570 -0.406 0.000 2.389 480 I HA 0.384 4.557 4.170 0.004 0.000 0.288 480 I C -0.291 175.238 176.117 -0.979 0.000 0.999 480 I CA -0.375 60.527 61.300 -0.664 0.000 1.129 480 I CB 1.666 39.200 38.000 -0.776 0.000 1.288 480 I HN 0.146 nan 8.210 nan 0.000 0.444 481 R N 4.321 124.367 120.500 -0.756 0.000 2.663 481 R HA 0.433 4.776 4.340 0.004 0.000 0.267 481 R C -1.750 174.329 176.300 -0.367 0.000 1.038 481 R CA -0.918 54.846 56.100 -0.560 0.000 0.886 481 R CB 2.761 32.928 30.300 -0.221 0.000 1.249 481 R HN 0.430 nan 8.270 nan 0.000 0.463 482 Y N 0.538 120.861 120.300 0.038 0.000 2.310 482 Y HA 0.426 4.979 4.550 0.004 0.000 0.326 482 Y C 0.940 176.899 175.900 0.098 0.000 1.151 482 Y CA -0.658 57.520 58.100 0.130 0.000 1.195 482 Y CB 1.472 40.102 38.460 0.283 0.000 1.210 482 Y HN 0.624 nan 8.280 nan 0.000 0.483 483 A N 2.015 124.982 122.820 0.245 0.000 2.466 483 A HA 0.511 4.834 4.320 0.004 0.000 0.238 483 A C 0.512 177.988 177.584 -0.180 0.000 1.074 483 A CA 0.401 52.426 52.037 -0.021 0.000 0.774 483 A CB -0.248 18.727 19.000 -0.041 0.000 1.015 483 A HN 0.895 nan 8.150 nan 0.000 0.498 484 G N -0.426 108.153 108.800 -0.368 0.000 2.617 484 G HA2 0.585 4.547 3.960 0.004 0.000 0.306 484 G HA3 0.585 4.547 3.960 0.004 0.000 0.306 484 G C -1.437 173.203 174.900 -0.433 0.000 1.360 484 G CA -0.337 44.587 45.100 -0.292 0.000 0.983 484 G HN 0.553 nan 8.290 nan 0.000 0.496 485 Y N 0.773 121.090 120.300 0.030 0.000 2.338 485 Y HA 0.470 5.023 4.550 0.004 0.000 0.333 485 Y C 0.339 176.237 175.900 -0.002 0.000 0.968 485 Y CA -1.102 57.010 58.100 0.019 0.000 1.123 485 Y CB 2.576 41.043 38.460 0.013 0.000 1.165 485 Y HN 0.435 nan 8.280 nan 0.000 0.452 486 K N 3.278 123.753 120.400 0.125 0.000 2.349 486 K HA 0.196 4.519 4.320 0.004 0.000 0.288 486 K C -0.426 176.213 176.600 0.065 0.000 1.058 486 K CA -0.204 56.124 56.287 0.069 0.000 0.953 486 K CB 0.501 33.025 32.500 0.041 0.000 0.997 486 K HN 0.491 nan 8.250 nan 0.000 0.477 487 Q N 4.536 124.362 119.800 0.043 0.000 2.260 487 Q HA 0.197 4.539 4.340 0.004 0.000 0.242 487 Q C -1.719 174.288 176.000 0.012 0.000 0.932 487 Q CA -2.125 53.692 55.803 0.023 0.000 0.891 487 Q CB 0.749 29.494 28.738 0.012 0.000 1.222 487 Q HN 0.458 nan 8.270 nan 0.000 0.453 488 P HA -0.176 nan 4.420 nan 0.000 0.218 488 P C 0.421 177.721 177.300 -0.001 0.000 1.146 488 P CA 1.401 64.500 63.100 -0.001 0.000 0.813 488 P CB 0.208 31.903 31.700 -0.008 0.000 0.778 489 D N -2.034 118.365 120.400 -0.002 0.000 2.349 489 D HA 0.072 4.714 4.640 0.004 0.000 0.224 489 D C 1.456 177.757 176.300 0.002 0.000 1.029 489 D CA 0.683 54.682 54.000 -0.002 0.000 0.879 489 D CB -0.888 39.909 40.800 -0.005 0.000 0.906 489 D HN 0.239 nan 8.370 nan 0.000 0.528 490 G N 0.000 108.804 108.800 0.005 0.000 2.217 490 G HA2 -0.300 3.663 3.960 0.004 0.000 0.246 490 G HA3 -0.300 3.663 3.960 0.004 0.000 0.246 490 G C 0.501 175.406 174.900 0.009 0.000 0.990 490 G CA 0.430 45.535 45.100 0.008 0.000 0.627 490 G HN 0.849 nan 8.290 nan 0.000 0.522 491 S N -0.196 115.509 115.700 0.007 0.000 2.608 491 S HA 0.640 5.112 4.470 0.004 0.000 0.261 491 S C 0.127 174.734 174.600 0.012 0.000 1.314 491 S CA 0.800 59.005 58.200 0.007 0.000 0.992 491 S CB 1.690 64.892 63.200 0.004 0.000 0.935 491 S HN 0.673 nan 8.310 nan 0.000 0.564 492 T N 1.781 116.338 114.554 0.005 0.000 2.829 492 T HA 0.540 4.893 4.350 0.004 0.000 0.280 492 T C -0.872 173.834 174.700 0.009 0.000 0.999 492 T CA -0.567 61.539 62.100 0.009 0.000 0.983 492 T CB 1.185 70.040 68.868 -0.022 0.000 0.968 492 T HN 0.587 nan 8.240 nan 0.000 0.446 493 L N 3.186 124.449 121.223 0.066 0.000 2.295 493 L HA 0.744 5.086 4.340 0.004 0.000 0.285 493 L C 0.733 177.663 176.870 0.099 0.000 1.035 493 L CA 1.031 55.923 54.840 0.087 0.000 0.806 493 L CB 0.123 42.262 42.059 0.134 0.000 1.214 493 L HN 0.979 nan 8.230 nan 0.000 0.426 494 G N 4.071 112.860 108.800 -0.018 0.000 2.539 494 G HA2 -0.259 3.704 3.960 0.004 0.000 0.256 494 G HA3 -0.259 3.704 3.960 0.004 0.000 0.256 494 G C -0.583 174.077 174.900 -0.400 0.000 1.233 494 G CA 0.125 45.167 45.100 -0.096 0.000 0.936 494 G HN 0.862 nan 8.290 nan 0.000 0.571 495 D N 1.569 121.823 120.400 -0.244 0.000 2.380 495 D HA 0.534 5.177 4.640 0.004 0.000 0.230 495 D C -0.939 175.286 176.300 -0.124 0.000 1.154 495 D CA -1.952 51.875 54.000 -0.288 0.000 0.859 495 D CB 1.304 42.228 40.800 0.207 0.000 1.045 495 D HN -0.009 nan 8.370 nan 0.000 0.495 496 P HA -0.113 nan 4.420 nan 0.000 0.219 496 P C 0.987 178.294 177.300 0.011 0.000 1.146 496 P CA 1.030 64.098 63.100 -0.053 0.000 0.808 496 P CB 0.258 31.929 31.700 -0.049 0.000 0.779 497 A N -0.266 122.585 122.820 0.051 0.000 2.024 497 A HA -0.180 4.142 4.320 0.004 0.000 0.220 497 A C 1.728 179.371 177.584 0.097 0.000 1.164 497 A CA 1.651 53.744 52.037 0.093 0.000 0.643 497 A CB -0.931 18.155 19.000 0.145 0.000 0.806 497 A HN 0.191 nan 8.150 nan 0.000 0.451 498 N N -0.651 118.100 118.700 0.084 0.000 2.204 498 N HA 0.136 4.879 4.740 0.004 0.000 0.219 498 N C 1.169 176.712 175.510 0.055 0.000 1.151 498 N CA 0.335 53.445 53.050 0.100 0.000 0.867 498 N CB 0.587 39.146 38.487 0.119 0.000 1.043 498 N HN 0.205 nan 8.380 nan 0.000 0.516 499 V N 1.502 121.422 119.914 0.010 0.000 2.252 499 V HA -0.316 3.807 4.120 0.004 0.000 0.249 499 V C 2.686 178.760 176.094 -0.034 0.000 1.056 499 V CA 2.066 64.349 62.300 -0.028 0.000 1.022 499 V CB -0.458 31.359 31.823 -0.010 0.000 0.641 499 V HN 0.389 nan 8.190 nan 0.000 0.445 500 Q N -0.776 119.013 119.800 -0.019 0.000 2.046 500 Q HA -0.244 4.098 4.340 0.004 0.000 0.200 500 Q C 2.177 178.046 176.000 -0.218 0.000 0.975 500 Q CA 2.259 58.003 55.803 -0.099 0.000 0.836 500 Q CB -0.315 28.386 28.738 -0.063 0.000 0.896 500 Q HN 0.609 nan 8.270 nan 0.000 0.428 501 F N 1.205 120.964 119.950 -0.318 0.000 2.134 501 F HA -0.181 4.349 4.527 0.004 0.000 0.299 501 F C 2.049 177.725 175.800 -0.207 0.000 1.097 501 F CA 2.025 59.813 58.000 -0.353 0.000 1.264 501 F CB -0.581 38.309 39.000 -0.182 0.000 1.001 501 F HN 0.056 nan 8.300 nan 0.000 0.479 502 T N 0.120 114.595 114.554 -0.132 0.000 2.665 502 T HA -0.270 4.082 4.350 0.004 0.000 0.268 502 T C 1.737 176.352 174.700 -0.142 0.000 1.035 502 T CA 1.992 63.992 62.100 -0.165 0.000 1.151 502 T CB -0.436 68.349 68.868 -0.139 0.000 0.862 502 T HN 0.398 nan 8.240 nan 0.000 0.438 503 E N 0.300 120.420 120.200 -0.133 0.000 2.085 503 E HA -0.093 4.260 4.350 0.004 0.000 0.194 503 E C 2.176 178.681 176.600 -0.158 0.000 0.994 503 E CA 0.993 57.333 56.400 -0.100 0.000 0.801 503 E CB -0.293 29.349 29.700 -0.096 0.000 0.743 503 E HN 0.490 nan 8.360 nan 0.000 0.453 504 I N 0.462 120.863 120.570 -0.282 0.000 2.163 504 I HA -0.359 3.814 4.170 0.004 0.000 0.243 504 I C 2.430 178.378 176.117 -0.283 0.000 1.085 504 I CA 0.778 61.910 61.300 -0.279 0.000 1.347 504 I CB -0.313 37.487 38.000 -0.334 0.000 1.044 504 I HN 0.289 nan 8.210 nan 0.000 0.408 505 C N 0.788 119.823 119.300 -0.442 0.000 2.413 505 C HA -0.178 4.285 4.460 0.004 0.000 0.276 505 C C 2.731 177.721 174.990 0.000 0.000 1.236 505 C CA 0.691 59.516 59.018 -0.323 0.000 1.735 505 C CB -0.936 26.495 27.740 -0.515 0.000 2.031 505 C HN 0.438 nan 8.230 nan 0.000 0.474 506 I N 0.362 120.985 120.570 0.088 0.000 2.179 506 I HA -0.277 3.896 4.170 0.004 0.000 0.242 506 I C 2.812 178.931 176.117 0.003 0.000 1.088 506 I CA 1.727 63.094 61.300 0.111 0.000 1.357 506 I CB -0.711 37.349 38.000 0.101 0.000 1.051 506 I HN 0.479 nan 8.210 nan 0.000 0.409 507 Q N 0.577 120.346 119.800 -0.051 0.000 2.124 507 Q HA -0.244 4.099 4.340 0.004 0.000 0.202 507 Q C 1.996 177.937 176.000 -0.097 0.000 0.977 507 Q CA 1.283 57.035 55.803 -0.085 0.000 0.850 507 Q CB 0.097 28.767 28.738 -0.113 0.000 0.901 507 Q HN 0.454 nan 8.270 nan 0.000 0.429 508 Q N -1.098 118.641 119.800 -0.100 0.000 2.488 508 Q HA 0.027 4.369 4.340 0.004 0.000 0.211 508 Q C 1.031 176.985 176.000 -0.077 0.000 0.967 508 Q CA 1.089 56.828 55.803 -0.107 0.000 0.926 508 Q CB 0.725 29.376 28.738 -0.145 0.000 0.992 508 Q HN 0.630 nan 8.270 nan 0.000 0.506 509 G N -0.419 108.361 108.800 -0.033 0.000 2.192 509 G HA2 -0.202 3.760 3.960 0.004 0.000 0.193 509 G HA3 -0.202 3.760 3.960 0.004 0.000 0.193 509 G C -0.526 174.401 174.900 0.044 0.000 0.999 509 G CA -0.270 44.819 45.100 -0.019 0.000 0.659 509 G HN 0.284 nan 8.290 nan 0.000 0.503 510 W N 3.873 125.101 121.300 -0.120 0.000 2.322 510 W HA 0.572 5.235 4.660 0.004 0.000 0.328 510 W C 0.228 176.715 176.519 -0.053 0.000 1.395 510 W CA -0.680 56.609 57.345 -0.092 0.000 1.267 510 W CB 0.688 30.089 29.460 -0.098 0.000 1.259 510 W HN -0.041 nan 8.180 nan 0.000 0.560 511 K N 6.772 126.911 120.400 -0.436 0.000 2.220 511 K HA 0.350 4.673 4.320 0.004 0.000 0.283 511 K C -0.007 175.985 176.600 -1.014 0.000 1.098 511 K CA -0.169 55.803 56.287 -0.525 0.000 0.928 511 K CB -0.042 32.277 32.500 -0.302 0.000 1.214 511 K HN 0.495 nan 8.250 nan 0.000 0.442 512 A N 5.328 127.576 122.820 -0.953 0.000 2.451 512 A HA 0.248 4.570 4.320 0.004 0.000 0.266 512 A C -1.061 176.179 177.584 -0.573 0.000 1.119 512 A CA -0.980 50.421 52.037 -1.060 0.000 0.786 512 A CB 0.126 18.869 19.000 -0.429 0.000 1.061 512 A HN 0.380 nan 8.150 nan 0.000 0.503 513 P HA -0.116 nan 4.420 nan 0.000 0.220 513 P C -0.011 177.137 177.300 -0.253 0.000 1.148 513 P CA 0.401 63.370 63.100 -0.219 0.000 0.803 513 P CB -0.024 31.644 31.700 -0.052 0.000 0.782 514 R N -1.150 119.109 120.500 -0.401 0.000 3.261 514 R HA -0.090 4.253 4.340 0.004 0.000 0.257 514 R C 0.702 176.805 176.300 -0.329 0.000 1.014 514 R CA 0.276 55.885 56.100 -0.819 0.000 0.681 514 R CB -2.539 27.305 30.300 -0.760 0.000 1.155 514 R HN 0.365 nan 8.270 nan 0.000 0.424 515 G N -0.519 108.263 108.800 -0.031 0.000 2.705 515 G HA2 0.417 4.380 3.960 0.004 0.000 0.299 515 G HA3 0.417 4.380 3.960 0.004 0.000 0.299 515 G C 0.271 175.256 174.900 0.142 0.000 1.315 515 G CA -0.625 44.510 45.100 0.057 0.000 1.045 515 G HN 0.215 nan 8.290 nan 0.000 0.517 516 R N -1.560 118.958 120.500 0.031 0.000 2.240 516 R HA 0.204 4.546 4.340 0.004 0.000 0.203 516 R C -0.042 175.957 176.300 -0.501 0.000 1.011 516 R CA 0.654 56.647 56.100 -0.180 0.000 1.007 516 R CB -0.075 30.057 30.300 -0.280 0.000 0.911 516 R HN 0.364 nan 8.270 nan 0.000 0.468 517 F N 0.822 120.790 119.950 0.029 0.000 2.576 517 F HA 0.267 4.797 4.527 0.004 0.000 0.365 517 F C -1.022 174.818 175.800 0.067 0.000 1.506 517 F CA -1.125 56.684 58.000 -0.318 0.000 1.113 517 F CB 0.881 39.538 39.000 -0.571 0.000 1.293 517 F HN -0.200 nan 8.300 nan 0.000 0.540 518 D N 1.635 122.292 120.400 0.428 0.000 2.295 518 D HA 0.190 4.832 4.640 0.004 0.000 0.248 518 D C 0.179 176.817 176.300 0.563 0.000 1.154 518 D CA 0.077 54.380 54.000 0.505 0.000 0.857 518 D CB 2.197 43.346 40.800 0.581 0.000 1.117 518 D HN -0.061 nan 8.370 nan 0.000 0.468 519 V N 3.759 123.943 119.914 0.450 0.000 2.529 519 V HA -0.007 4.116 4.120 0.004 0.000 0.292 519 V C 1.017 177.175 176.094 0.106 0.000 1.028 519 V CA -0.298 62.129 62.300 0.212 0.000 1.074 519 V CB 0.213 32.103 31.823 0.112 0.000 0.958 519 V HN 0.359 nan 8.190 nan 0.000 0.481 520 L N 8.392 129.574 121.223 -0.068 0.000 2.467 520 L HA 0.273 4.615 4.340 0.004 0.000 0.270 520 L C -1.667 175.001 176.870 -0.336 0.000 1.205 520 L CA -1.283 53.363 54.840 -0.322 0.000 0.828 520 L CB 0.602 42.584 42.059 -0.129 0.000 1.101 520 L HN 0.487 nan 8.230 nan 0.000 0.479 521 P HA 0.147 nan 4.420 nan 0.000 0.274 521 P C -0.900 176.315 177.300 -0.141 0.000 1.237 521 P CA -0.432 62.435 63.100 -0.388 0.000 0.793 521 P CB 0.760 32.060 31.700 -0.668 0.000 0.977 522 L N 1.547 122.773 121.223 0.004 0.000 2.349 522 L HA 0.240 4.582 4.340 0.004 0.000 0.275 522 L C 0.471 177.401 176.870 0.100 0.000 1.115 522 L CA -0.648 54.263 54.840 0.118 0.000 0.820 522 L CB 0.302 42.491 42.059 0.217 0.000 1.135 522 L HN 0.248 nan 8.230 nan 0.000 0.445 523 L N 5.531 126.849 121.223 0.158 0.000 2.316 523 L HA 0.526 4.868 4.340 0.004 0.000 0.280 523 L C -0.822 176.051 176.870 0.006 0.000 1.006 523 L CA -0.035 54.812 54.840 0.012 0.000 0.836 523 L CB 1.040 43.115 42.059 0.027 0.000 1.221 523 L HN 0.370 nan 8.230 nan 0.000 0.418 524 L N 4.645 125.841 121.223 -0.044 0.000 2.362 524 L HA 0.584 4.926 4.340 0.004 0.000 0.275 524 L C -0.484 176.301 176.870 -0.142 0.000 0.998 524 L CA -0.575 54.256 54.840 -0.015 0.000 0.820 524 L CB 1.978 44.084 42.059 0.079 0.000 1.270 524 L HN 0.587 nan 8.230 nan 0.000 0.415 525 Q N 2.922 122.644 119.800 -0.130 0.000 2.333 525 Q HA 0.759 5.101 4.340 0.004 0.000 0.268 525 Q C -1.428 174.408 176.000 -0.273 0.000 1.007 525 Q CA -0.592 55.096 55.803 -0.193 0.000 0.810 525 Q CB 2.183 30.898 28.738 -0.038 0.000 1.264 525 Q HN 0.769 nan 8.270 nan 0.000 0.452 526 A N 4.201 126.789 122.820 -0.388 0.000 2.318 526 A HA 0.392 4.715 4.320 0.004 0.000 0.324 526 A C 0.151 177.233 177.584 -0.837 0.000 1.170 526 A CA -0.378 51.154 52.037 -0.841 0.000 0.810 526 A CB 0.743 19.481 19.000 -0.437 0.000 1.198 526 A HN 1.130 nan 8.150 nan 0.000 0.484 527 N N 0.931 118.809 118.700 -1.371 0.000 2.714 527 N HA -0.251 4.491 4.740 0.004 0.000 0.250 527 N C 1.000 176.397 175.510 -0.188 0.000 1.117 527 N CA 1.461 54.224 53.050 -0.479 0.000 0.719 527 N CB -0.660 37.715 38.487 -0.188 0.000 1.081 527 N HN 2.231 nan 8.380 nan 0.000 0.557 528 G N -1.144 107.526 108.800 -0.216 0.000 2.184 528 G HA2 -0.323 3.640 3.960 0.004 0.000 0.264 528 G HA3 -0.323 3.640 3.960 0.004 0.000 0.264 528 G C 0.158 175.031 174.900 -0.045 0.000 0.975 528 G CA 0.513 45.543 45.100 -0.117 0.000 0.642 528 G HN 0.569 nan 8.290 nan 0.000 0.536 529 N N 1.337 119.976 118.700 -0.102 0.000 2.371 529 N HA 0.255 4.998 4.740 0.004 0.000 0.243 529 N C -0.002 175.450 175.510 -0.097 0.000 1.287 529 N CA -0.128 52.883 53.050 -0.064 0.000 0.911 529 N CB 0.301 38.740 38.487 -0.081 0.000 1.142 529 N HN 0.192 nan 8.380 nan 0.000 0.451 530 D N 1.455 121.813 120.400 -0.070 0.000 2.488 530 D HA 0.073 4.716 4.640 0.004 0.000 0.238 530 D C -1.821 174.253 176.300 -0.377 0.000 1.138 530 D CA -0.364 53.490 54.000 -0.242 0.000 0.873 530 D CB 0.096 40.917 40.800 0.036 0.000 1.183 530 D HN 0.284 nan 8.370 nan 0.000 0.458 531 P HA 0.147 nan 4.420 nan 0.000 0.274 531 P C -0.662 176.385 177.300 -0.421 0.000 1.237 531 P CA -0.224 62.476 63.100 -0.667 0.000 0.793 531 P CB 1.062 31.943 31.700 -1.365 0.000 0.977 532 E N 0.557 120.555 120.200 -0.336 0.000 2.266 532 E HA 0.450 4.803 4.350 0.004 0.000 0.268 532 E C -0.613 175.629 176.600 -0.597 0.000 0.879 532 E CA -0.937 55.211 56.400 -0.420 0.000 0.762 532 E CB 1.708 31.169 29.700 -0.399 0.000 1.199 532 E HN 0.345 nan 8.360 nan 0.000 0.422 533 L N 3.008 123.804 121.223 -0.712 0.000 2.326 533 L HA 0.449 4.791 4.340 0.004 0.000 0.278 533 L C -0.924 175.294 176.870 -1.087 0.000 1.092 533 L CA -0.081 54.377 54.840 -0.636 0.000 0.810 533 L CB 0.224 42.053 42.059 -0.383 0.000 1.153 533 L HN 0.452 nan 8.230 nan 0.000 0.439 534 F N 0.951 120.692 119.950 -0.348 0.000 2.591 534 F HA 0.347 4.876 4.527 0.004 0.000 0.309 534 F C -0.123 175.488 175.800 -0.315 0.000 1.098 534 F CA -0.686 56.981 58.000 -0.556 0.000 0.937 534 F CB 1.812 40.156 39.000 -1.094 0.000 1.250 534 F HN 0.338 nan 8.300 nan 0.000 0.447 535 Q N 3.415 123.186 119.800 -0.048 0.000 2.314 535 Q HA 0.529 4.872 4.340 0.004 0.000 0.259 535 Q C -0.746 175.426 176.000 0.287 0.000 0.951 535 Q CA -0.614 55.254 55.803 0.107 0.000 0.909 535 Q CB 1.140 29.958 28.738 0.133 0.000 1.236 535 Q HN 0.686 nan 8.270 nan 0.000 0.444 536 I N 6.498 127.249 120.570 0.302 0.000 2.683 536 I HA 0.048 4.220 4.170 0.004 0.000 0.286 536 I C -1.930 174.314 176.117 0.213 0.000 1.175 536 I CA -1.691 59.790 61.300 0.301 0.000 1.429 536 I CB 0.354 38.435 38.000 0.135 0.000 1.371 536 I HN 0.483 nan 8.210 nan 0.000 0.569 537 P HA 0.027 nan 4.420 nan 0.000 0.263 537 P C -2.019 175.341 177.300 0.100 0.000 1.195 537 P CA -0.840 62.344 63.100 0.139 0.000 0.762 537 P CB 0.097 31.857 31.700 0.099 0.000 0.799 538 P HA -0.216 nan 4.420 nan 0.000 0.217 538 P C 1.327 178.669 177.300 0.069 0.000 1.148 538 P CA 1.369 64.523 63.100 0.090 0.000 0.828 538 P CB -0.220 31.537 31.700 0.095 0.000 0.783 539 E N -0.524 119.712 120.200 0.059 0.000 2.338 539 E HA -0.132 4.221 4.350 0.004 0.000 0.197 539 E C 1.359 177.980 176.600 0.035 0.000 1.007 539 E CA 0.971 57.397 56.400 0.043 0.000 0.849 539 E CB -0.857 28.865 29.700 0.037 0.000 0.774 539 E HN 0.216 nan 8.360 nan 0.000 0.506 540 L N 0.926 122.171 121.223 0.036 0.000 2.477 540 L HA 0.086 4.428 4.340 0.004 0.000 0.220 540 L C 0.695 177.584 176.870 0.031 0.000 1.106 540 L CA 0.392 55.247 54.840 0.025 0.000 0.851 540 L CB 0.447 42.511 42.059 0.010 0.000 0.994 540 L HN -0.107 nan 8.230 nan 0.000 0.462 541 V N 1.805 121.743 119.914 0.040 0.000 2.322 541 V HA 0.152 4.275 4.120 0.004 0.000 0.258 541 V C 0.061 176.190 176.094 0.058 0.000 1.074 541 V CA -0.677 61.648 62.300 0.041 0.000 0.909 541 V CB 0.746 32.594 31.823 0.042 0.000 1.090 541 V HN 0.014 nan 8.190 nan 0.000 0.486 542 L N 5.757 127.018 121.223 0.062 0.000 2.367 542 L HA 0.466 4.809 4.340 0.004 0.000 0.275 542 L C 0.146 177.059 176.870 0.073 0.000 1.129 542 L CA 0.768 55.638 54.840 0.051 0.000 0.839 542 L CB 0.514 42.595 42.059 0.038 0.000 1.133 542 L HN 0.650 nan 8.230 nan 0.000 0.453 543 E N 3.328 123.549 120.200 0.036 0.000 2.369 543 E HA 0.628 4.981 4.350 0.004 0.000 0.270 543 E C -1.541 175.015 176.600 -0.074 0.000 0.909 543 E CA -1.025 55.397 56.400 0.038 0.000 0.775 543 E CB 2.520 32.277 29.700 0.095 0.000 1.270 543 E HN 0.362 nan 8.360 nan 0.000 0.445 544 V N 2.537 122.381 119.914 -0.116 0.000 2.443 544 V HA 0.311 4.434 4.120 0.004 0.000 0.293 544 V C -2.455 173.612 176.094 -0.044 0.000 1.021 544 V CA -2.113 60.068 62.300 -0.199 0.000 0.848 544 V CB 1.411 32.877 31.823 -0.595 0.000 0.998 544 V HN 0.531 nan 8.190 nan 0.000 0.424 545 P HA 0.231 nan 4.420 nan 0.000 0.271 545 P C -0.647 176.703 177.300 0.083 0.000 1.220 545 P CA -0.068 63.041 63.100 0.015 0.000 0.768 545 P CB 0.465 32.171 31.700 0.010 0.000 0.848 546 I N 4.703 125.368 120.570 0.158 0.000 2.325 546 I HA 0.305 4.477 4.170 0.004 0.000 0.291 546 I C 1.144 177.457 176.117 0.327 0.000 1.019 546 I CA -0.306 61.155 61.300 0.268 0.000 1.302 546 I CB 0.100 38.349 38.000 0.415 0.000 1.401 546 I HN 0.433 nan 8.210 nan 0.000 0.485 547 R N 5.453 126.101 120.500 0.246 0.000 2.912 547 R HA 0.537 4.879 4.340 0.004 0.000 0.262 547 R C -1.166 175.197 176.300 0.106 0.000 1.057 547 R CA -0.686 55.570 56.100 0.259 0.000 0.981 547 R CB 2.089 32.523 30.300 0.223 0.000 1.201 547 R HN 0.603 nan 8.270 nan 0.000 0.484 548 H N 1.262 120.248 119.070 -0.141 0.000 2.524 548 H HA 0.310 4.869 4.556 0.004 0.000 0.353 548 H C -1.813 173.213 175.328 -0.503 0.000 1.136 548 H CA -2.071 53.718 56.048 -0.433 0.000 1.193 548 H CB 2.596 32.007 29.762 -0.584 0.000 1.558 548 H HN 0.302 nan 8.280 nan 0.000 0.515 549 P HA -0.075 nan 4.420 nan 0.000 0.218 549 P C 0.521 177.491 177.300 -0.550 0.000 1.149 549 P CA 1.267 63.634 63.100 -1.222 0.000 0.817 549 P CB 0.710 31.556 31.700 -1.424 0.000 0.785 550 K N -2.096 118.066 120.400 -0.397 0.000 2.350 550 K HA 0.142 4.464 4.320 0.004 0.000 0.196 550 K C 0.205 176.734 176.600 -0.118 0.000 1.084 550 K CA 0.137 56.264 56.287 -0.267 0.000 0.967 550 K CB 0.235 32.484 32.500 -0.418 0.000 0.950 550 K HN 0.020 nan 8.250 nan 0.000 0.512 551 F N 2.347 122.261 119.950 -0.059 0.000 2.368 551 F HA 0.100 4.629 4.527 0.004 0.000 0.362 551 F C 1.102 176.589 175.800 -0.520 0.000 1.137 551 F CA -1.664 55.995 58.000 -0.570 0.000 1.161 551 F CB 0.678 38.914 39.000 -1.275 0.000 1.265 551 F HN -0.004 nan 8.300 nan 0.000 0.530 552 D N 3.476 123.807 120.400 -0.115 0.000 2.264 552 D HA -0.176 4.467 4.640 0.004 0.000 0.208 552 D C 1.932 178.263 176.300 0.051 0.000 0.966 552 D CA 1.060 55.059 54.000 -0.002 0.000 0.864 552 D CB -0.003 40.839 40.800 0.071 0.000 0.933 552 D HN 0.621 nan 8.370 nan 0.000 0.499 553 W N -0.861 120.540 121.300 0.167 0.000 2.800 553 W HA 0.034 4.697 4.660 0.004 0.000 0.249 553 W C 1.156 177.744 176.519 0.115 0.000 1.294 553 W CA -0.552 56.850 57.345 0.095 0.000 1.402 553 W CB -1.186 28.282 29.460 0.015 0.000 1.126 553 W HN -0.101 nan 8.180 nan 0.000 0.652 554 F N 3.894 123.726 119.950 -0.196 0.000 2.171 554 F HA -0.222 4.308 4.527 0.004 0.000 0.300 554 F C 2.686 178.552 175.800 0.110 0.000 1.090 554 F CA 2.972 60.939 58.000 -0.056 0.000 1.293 554 F CB -0.206 38.656 39.000 -0.231 0.000 1.013 554 F HN -0.138 nan 8.300 nan 0.000 0.486 555 K N -0.612 119.966 120.400 0.296 0.000 2.147 555 K HA -0.176 4.146 4.320 0.004 0.000 0.205 555 K C 1.238 177.919 176.600 0.136 0.000 1.049 555 K CA 1.862 58.278 56.287 0.216 0.000 0.936 555 K CB -0.631 31.971 32.500 0.170 0.000 0.722 555 K HN 0.200 nan 8.250 nan 0.000 0.446 556 D N 1.341 121.827 120.400 0.143 0.000 2.371 556 D HA -0.031 4.612 4.640 0.004 0.000 0.221 556 D C 1.730 178.067 176.300 0.061 0.000 0.986 556 D CA 0.578 54.642 54.000 0.107 0.000 0.899 556 D CB 0.041 40.918 40.800 0.127 0.000 0.902 556 D HN 0.286 nan 8.370 nan 0.000 0.530 557 L N 0.069 121.300 121.223 0.015 0.000 2.456 557 L HA -0.008 4.335 4.340 0.004 0.000 0.224 557 L C 1.617 178.485 176.870 -0.004 0.000 1.148 557 L CA 0.592 55.395 54.840 -0.061 0.000 0.825 557 L CB -0.524 41.380 42.059 -0.259 0.000 0.937 557 L HN 0.081 nan 8.230 nan 0.000 0.450 558 G N 0.635 109.457 108.800 0.038 0.000 2.198 558 G HA2 -0.289 3.674 3.960 0.004 0.000 0.260 558 G HA3 -0.289 3.674 3.960 0.004 0.000 0.260 558 G C 0.129 175.079 174.900 0.083 0.000 1.025 558 G CA -0.011 45.137 45.100 0.080 0.000 0.769 558 G HN 0.273 nan 8.290 nan 0.000 0.507 559 L N -0.307 120.920 121.223 0.007 0.000 2.375 559 L HA 0.692 5.034 4.340 0.004 0.000 0.271 559 L C 0.742 177.514 176.870 -0.165 0.000 1.107 559 L CA -0.314 54.469 54.840 -0.095 0.000 0.806 559 L CB 1.232 43.191 42.059 -0.165 0.000 1.146 559 L HN 0.482 nan 8.230 nan 0.000 0.447 560 K N 1.203 121.320 120.400 -0.472 0.000 2.499 560 K HA 0.559 4.882 4.320 0.004 0.000 0.277 560 K C -1.807 174.842 176.600 0.081 0.000 1.025 560 K CA -1.040 55.126 56.287 -0.203 0.000 0.900 560 K CB 2.482 34.804 32.500 -0.296 0.000 1.494 560 K HN 0.576 nan 8.250 nan 0.000 0.442 561 W N 1.454 122.764 121.300 0.016 0.000 3.075 561 W HA 0.348 5.011 4.660 0.005 0.000 0.334 561 W C -1.308 175.317 176.519 0.176 0.000 1.243 561 W CA -0.875 56.555 57.345 0.142 0.000 1.170 561 W CB 1.756 31.204 29.460 -0.019 0.000 1.452 561 W HN 0.703 nan 8.180 nan 0.000 0.572 562 Y N 0.224 120.487 120.300 -0.062 0.000 2.307 562 Y HA 0.569 5.122 4.550 0.004 0.000 0.324 562 Y C 0.965 177.109 175.900 0.406 0.000 1.238 562 Y CA 0.009 58.134 58.100 0.041 0.000 1.280 562 Y CB 0.347 38.687 38.460 -0.201 0.000 1.248 562 Y HN 0.429 nan 8.280 nan 0.000 0.508 563 G N 1.411 110.463 108.800 0.420 0.000 2.494 563 G HA2 -0.024 3.939 3.960 0.004 0.000 0.216 563 G HA3 -0.024 3.939 3.960 0.004 0.000 0.216 563 G C -0.242 175.008 174.900 0.583 0.000 1.140 563 G CA 0.050 45.454 45.100 0.507 0.000 0.801 563 G HN 0.539 nan 8.290 nan 0.000 0.536 564 L N 2.687 124.204 121.223 0.491 0.000 2.264 564 L HA 0.473 4.816 4.340 0.004 0.000 0.287 564 L C -2.314 174.699 176.870 0.238 0.000 1.039 564 L CA -2.646 52.374 54.840 0.301 0.000 0.829 564 L CB 1.569 43.744 42.059 0.192 0.000 1.211 564 L HN -0.163 nan 8.230 nan 0.000 0.427 565 P HA 0.363 nan 4.420 nan 0.000 0.287 565 P C -1.417 175.785 177.300 -0.163 0.000 1.294 565 P CA -0.351 62.606 63.100 -0.238 0.000 0.776 565 P CB 1.467 32.639 31.700 -0.879 0.000 0.889 566 A N 4.198 126.922 122.820 -0.160 0.000 2.522 566 A HA 0.408 4.730 4.320 0.004 0.000 0.285 566 A C -0.535 176.811 177.584 -0.396 0.000 1.198 566 A CA -0.625 51.253 52.037 -0.265 0.000 0.742 566 A CB 0.791 19.654 19.000 -0.229 0.000 1.176 566 A HN 0.297 nan 8.150 nan 0.000 0.444 567 V N 2.871 122.376 119.914 -0.681 0.000 2.488 567 V HA 0.316 4.438 4.120 0.004 0.000 0.277 567 V C 1.203 176.841 176.094 -0.761 0.000 1.046 567 V CA 1.076 62.929 62.300 -0.745 0.000 0.986 567 V CB 1.291 32.528 31.823 -0.976 0.000 0.989 567 V HN 1.104 nan 8.190 nan 0.000 0.475 568 S N 1.941 117.400 115.700 -0.402 0.000 2.666 568 S HA 0.060 4.532 4.470 0.004 0.000 0.239 568 S C 0.817 175.343 174.600 -0.122 0.000 1.031 568 S CA -0.025 58.024 58.200 -0.251 0.000 1.015 568 S CB -0.071 63.022 63.200 -0.178 0.000 0.981 568 S HN 0.803 nan 8.310 nan 0.000 0.547 569 N N 1.078 119.705 118.700 -0.122 0.000 2.187 569 N HA 0.300 5.042 4.740 0.004 0.000 0.212 569 N C 0.049 175.559 175.510 -0.001 0.000 1.152 569 N CA -0.311 52.711 53.050 -0.046 0.000 0.872 569 N CB -0.224 38.235 38.487 -0.046 0.000 1.025 569 N HN 0.372 nan 8.380 nan 0.000 0.514 570 M N 0.322 119.923 119.600 0.001 0.000 2.369 570 M HA 0.383 4.866 4.480 0.004 0.000 0.291 570 M C -0.530 175.857 176.300 0.145 0.000 1.178 570 M CA -0.895 54.433 55.300 0.046 0.000 0.996 570 M CB 1.771 34.392 32.600 0.034 0.000 1.472 570 M HN 0.024 nan 8.290 nan 0.000 0.496 571 L N 2.021 123.335 121.223 0.152 0.000 2.356 571 L HA 0.533 4.875 4.340 0.004 0.000 0.277 571 L C -1.558 175.429 176.870 0.195 0.000 0.996 571 L CA -0.980 53.956 54.840 0.159 0.000 0.822 571 L CB 1.484 43.587 42.059 0.073 0.000 1.256 571 L HN 0.558 nan 8.230 nan 0.000 0.413 572 L N 4.836 126.185 121.223 0.209 0.000 2.264 572 L HA 0.438 4.781 4.340 0.004 0.000 0.289 572 L C -0.390 176.501 176.870 0.034 0.000 1.044 572 L CA 0.265 55.112 54.840 0.012 0.000 0.807 572 L CB 1.278 43.349 42.059 0.021 0.000 1.192 572 L HN 0.725 nan 8.230 nan 0.000 0.425 573 E N 6.036 126.176 120.200 -0.100 0.000 2.113 573 E HA 0.477 4.830 4.350 0.004 0.000 0.273 573 E C -1.412 175.122 176.600 -0.110 0.000 0.924 573 E CA -0.444 55.921 56.400 -0.058 0.000 0.764 573 E CB 0.796 30.459 29.700 -0.062 0.000 1.104 573 E HN 0.730 nan 8.360 nan 0.000 0.406 574 I N 3.965 124.484 120.570 -0.085 0.000 2.439 574 I HA 0.331 4.503 4.170 0.004 0.000 0.285 574 I C 0.760 176.675 176.117 -0.336 0.000 1.021 574 I CA -0.749 60.380 61.300 -0.284 0.000 1.091 574 I CB 1.918 39.702 38.000 -0.359 0.000 1.242 574 I HN 0.887 nan 8.210 nan 0.000 0.439 575 G N 4.304 112.914 108.800 -0.317 0.000 2.341 575 G HA2 -0.137 3.826 3.960 0.004 0.000 0.292 575 G HA3 -0.137 3.826 3.960 0.004 0.000 0.292 575 G C 1.030 175.982 174.900 0.086 0.000 1.021 575 G CA 0.762 45.844 45.100 -0.031 0.000 0.905 575 G HN 1.512 nan 8.290 nan 0.000 0.508 576 G N -2.000 106.808 108.800 0.014 0.000 2.225 576 G HA2 -0.251 3.712 3.960 0.004 0.000 0.254 576 G HA3 -0.251 3.712 3.960 0.004 0.000 0.254 576 G C 0.562 175.419 174.900 -0.073 0.000 0.988 576 G CA 0.553 45.657 45.100 0.007 0.000 0.625 576 G HN 1.338 nan 8.290 nan 0.000 0.527 577 L N 0.762 121.894 121.223 -0.151 0.000 2.395 577 L HA 0.550 4.893 4.340 0.004 0.000 0.269 577 L C 0.352 177.034 176.870 -0.314 0.000 1.133 577 L CA -0.284 54.363 54.840 -0.322 0.000 0.812 577 L CB 0.888 42.648 42.059 -0.498 0.000 1.125 577 L HN 0.176 nan 8.230 nan 0.000 0.452 578 E N 2.684 122.626 120.200 -0.432 0.000 2.145 578 E HA 0.315 4.668 4.350 0.004 0.000 0.262 578 E C -1.445 174.919 176.600 -0.394 0.000 0.883 578 E CA -0.338 55.897 56.400 -0.275 0.000 0.748 578 E CB 1.330 30.939 29.700 -0.152 0.000 1.140 578 E HN 0.287 nan 8.360 nan 0.000 0.417 579 F N 2.089 122.009 119.950 -0.050 0.000 2.309 579 F HA 0.080 4.610 4.527 0.004 0.000 0.366 579 F C 1.578 177.410 175.800 0.054 0.000 1.104 579 F CA -0.424 57.571 58.000 -0.009 0.000 1.179 579 F CB 0.901 39.880 39.000 -0.035 0.000 1.437 579 F HN 0.404 nan 8.300 nan 0.000 0.528 580 S N 1.134 116.933 115.700 0.165 0.000 2.515 580 S HA 0.256 4.729 4.470 0.004 0.000 0.231 580 S C 0.787 175.500 174.600 0.188 0.000 0.987 580 S CA 0.230 58.515 58.200 0.142 0.000 0.936 580 S CB 0.065 63.323 63.200 0.096 0.000 0.766 580 S HN 0.467 nan 8.310 nan 0.000 0.528 581 A N 0.931 123.915 122.820 0.275 0.000 2.375 581 A HA 0.600 4.923 4.320 0.004 0.000 0.291 581 A C -0.150 177.672 177.584 0.396 0.000 1.160 581 A CA -0.654 51.574 52.037 0.318 0.000 0.747 581 A CB 0.414 19.616 19.000 0.336 0.000 1.170 581 A HN 0.998 nan 8.150 nan 0.000 0.458 582 C N 0.673 120.156 119.300 0.305 0.000 3.235 582 C HA 0.467 4.930 4.460 0.004 0.000 0.198 582 C C -2.869 172.257 174.990 0.228 0.000 1.527 582 C CA -1.790 57.388 59.018 0.267 0.000 1.167 582 C CB -0.407 27.518 27.740 0.307 0.000 1.938 582 C HN 0.549 nan 8.230 nan 0.000 0.593 583 P HA 0.309 nan 4.420 nan 0.000 0.265 583 P C -0.586 176.742 177.300 0.046 0.000 1.193 583 P CA 0.972 64.033 63.100 -0.065 0.000 0.765 583 P CB 0.355 31.989 31.700 -0.109 0.000 0.823 584 F N -0.383 119.513 119.950 -0.090 0.000 2.599 584 F HA 0.782 5.311 4.527 0.004 0.000 0.311 584 F C -0.676 175.040 175.800 -0.140 0.000 1.076 584 F CA -1.236 56.712 58.000 -0.088 0.000 0.937 584 F CB 1.587 40.393 39.000 -0.323 0.000 1.282 584 F HN 0.383 nan 8.300 nan 0.000 0.460 585 S N 0.391 116.171 115.700 0.133 0.000 2.556 585 S HA 0.953 5.426 4.470 0.004 0.000 0.271 585 S C -0.746 173.812 174.600 -0.069 0.000 1.135 585 S CA -0.156 58.060 58.200 0.026 0.000 0.858 585 S CB 1.520 64.824 63.200 0.174 0.000 1.114 585 S HN 1.497 nan 8.310 nan 0.000 0.468 586 G N 0.115 108.827 108.800 -0.146 0.000 3.366 586 G HA2 0.736 4.699 3.960 0.004 0.000 0.179 586 G HA3 0.736 4.699 3.960 0.004 0.000 0.179 586 G C -1.448 173.453 174.900 0.001 0.000 1.143 586 G CA -0.328 44.627 45.100 -0.243 0.000 0.810 586 G HN 1.088 nan 8.290 nan 0.000 0.697 587 W N -1.526 119.779 121.300 0.009 0.000 3.032 587 W HA 0.816 5.479 4.660 0.004 0.000 0.341 587 W C -1.472 175.045 176.519 -0.005 0.000 1.202 587 W CA -2.122 55.239 57.345 0.026 0.000 1.132 587 W CB 0.505 30.029 29.460 0.107 0.000 1.465 587 W HN 0.429 nan 8.180 nan 0.000 0.576 588 Y N 2.220 122.716 120.300 0.326 0.000 2.304 588 Y HA 0.297 4.850 4.550 0.004 0.000 0.327 588 Y C 0.937 176.906 175.900 0.116 0.000 1.209 588 Y CA -0.801 57.362 58.100 0.104 0.000 1.299 588 Y CB 1.365 39.775 38.460 -0.083 0.000 1.249 588 Y HN 0.355 nan 8.280 nan 0.000 0.519 589 M N 2.139 121.891 119.600 0.253 0.000 2.216 589 M HA 0.275 4.757 4.480 0.004 0.000 0.356 589 M C 1.185 177.482 176.300 -0.004 0.000 1.205 589 M CA 0.169 55.548 55.300 0.132 0.000 1.122 589 M CB 1.101 33.758 32.600 0.095 0.000 1.571 589 M HN 0.913 nan 8.290 nan 0.000 0.464 590 G N 1.168 109.928 108.800 -0.067 0.000 2.469 590 G HA2 -0.261 3.701 3.960 0.004 0.000 0.220 590 G HA3 -0.261 3.701 3.960 0.004 0.000 0.220 590 G C 1.187 175.935 174.900 -0.254 0.000 1.136 590 G CA 1.528 46.501 45.100 -0.212 0.000 0.759 590 G HN 0.883 nan 8.290 nan 0.000 0.562 591 T N -0.714 113.737 114.554 -0.172 0.000 2.929 591 T HA -0.046 4.307 4.350 0.004 0.000 0.271 591 T C 1.919 176.463 174.700 -0.259 0.000 1.085 591 T CA 1.600 63.561 62.100 -0.232 0.000 1.125 591 T CB -0.278 68.424 68.868 -0.276 0.000 0.874 591 T HN 0.530 nan 8.240 nan 0.000 0.494 592 E N 0.982 121.045 120.200 -0.229 0.000 2.085 592 E HA -0.052 4.300 4.350 0.004 0.000 0.194 592 E C 2.066 178.383 176.600 -0.471 0.000 0.994 592 E CA 1.439 57.708 56.400 -0.218 0.000 0.801 592 E CB -0.340 29.374 29.700 0.023 0.000 0.743 592 E HN 0.604 nan 8.360 nan 0.000 0.453 593 I N 0.215 120.324 120.570 -0.768 0.000 2.296 593 I HA -0.052 4.120 4.170 0.004 0.000 0.242 593 I C 2.554 178.112 176.117 -0.931 0.000 1.087 593 I CA 1.017 61.596 61.300 -1.203 0.000 1.393 593 I CB -0.370 36.738 38.000 -1.486 0.000 1.093 593 I HN 0.095 nan 8.210 nan 0.000 0.421 594 G N 0.335 108.806 108.800 -0.548 0.000 2.430 594 G HA2 -0.060 3.902 3.960 0.004 0.000 0.216 594 G HA3 -0.060 3.902 3.960 0.004 0.000 0.216 594 G C 1.585 176.420 174.900 -0.108 0.000 1.146 594 G CA 0.661 45.630 45.100 -0.219 0.000 0.793 594 G HN 0.200 nan 8.290 nan 0.000 0.537 595 V N 0.411 120.214 119.914 -0.184 0.000 2.391 595 V HA 0.061 4.184 4.120 0.004 0.000 0.237 595 V C 2.782 178.806 176.094 -0.116 0.000 1.046 595 V CA 0.981 63.203 62.300 -0.131 0.000 1.053 595 V CB -0.281 31.438 31.823 -0.172 0.000 0.704 595 V HN 0.116 nan 8.190 nan 0.000 0.475 596 R N 0.554 120.952 120.500 -0.170 0.000 2.052 596 R HA -0.013 4.330 4.340 0.004 0.000 0.224 596 R C 1.964 178.211 176.300 -0.088 0.000 1.149 596 R CA 1.403 57.429 56.100 -0.122 0.000 0.962 596 R CB -1.116 29.105 30.300 -0.131 0.000 0.856 596 R HN 0.456 nan 8.270 nan 0.000 0.433 597 D N 0.223 120.485 120.400 -0.229 0.000 2.117 597 D HA -0.137 4.505 4.640 0.004 0.000 0.197 597 D C 2.030 178.359 176.300 0.048 0.000 0.987 597 D CA 1.292 55.158 54.000 -0.222 0.000 0.829 597 D CB -0.205 40.053 40.800 -0.902 0.000 0.961 597 D HN 0.365 nan 8.370 nan 0.000 0.460 598 Y N -0.510 119.726 120.300 -0.106 0.000 2.301 598 Y HA -0.011 4.541 4.550 0.004 0.000 0.295 598 Y C 2.344 178.301 175.900 0.095 0.000 1.119 598 Y CA 0.205 58.325 58.100 0.034 0.000 1.162 598 Y CB 0.320 38.771 38.460 -0.015 0.000 1.046 598 Y HN 0.005 nan 8.280 nan 0.000 0.538 599 C N -0.713 118.700 119.300 0.189 0.000 3.065 599 C HA 0.144 4.607 4.460 0.004 0.000 0.285 599 C C 0.183 175.218 174.990 0.074 0.000 1.257 599 C CA -0.732 58.360 59.018 0.124 0.000 1.691 599 C CB -0.746 27.042 27.740 0.080 0.000 2.089 599 C HN 0.255 nan 8.230 nan 0.000 0.630 600 D N 1.728 122.164 120.400 0.059 0.000 2.525 600 D HA -0.022 4.620 4.640 0.004 0.000 0.235 600 D C 0.803 177.140 176.300 0.061 0.000 1.137 600 D CA 0.598 54.622 54.000 0.040 0.000 0.868 600 D CB 0.293 41.113 40.800 0.033 0.000 1.180 600 D HN 0.421 nan 8.370 nan 0.000 0.465 601 N N 0.106 118.831 118.700 0.041 0.000 2.272 601 N HA -0.131 4.612 4.740 0.004 0.000 0.185 601 N C 0.920 176.455 175.510 0.042 0.000 1.014 601 N CA 0.653 53.730 53.050 0.045 0.000 0.870 601 N CB 0.136 38.643 38.487 0.033 0.000 0.975 601 N HN 0.130 nan 8.380 nan 0.000 0.433 602 S N -0.225 115.497 115.700 0.037 0.000 2.605 602 S HA 0.200 4.672 4.470 0.004 0.000 0.217 602 S C 0.714 175.335 174.600 0.035 0.000 0.958 602 S CA 0.074 58.293 58.200 0.032 0.000 0.919 602 S CB 0.263 63.482 63.200 0.031 0.000 0.780 602 S HN 0.201 nan 8.310 nan 0.000 0.507 603 R N -0.377 120.157 120.500 0.057 0.000 3.066 603 R HA 0.376 4.719 4.340 0.004 0.000 0.143 603 R C 0.698 177.031 176.300 0.055 0.000 1.187 603 R CA -0.586 55.563 56.100 0.082 0.000 0.722 603 R CB -0.921 29.488 30.300 0.181 0.000 1.366 603 R HN 0.148 nan 8.270 nan 0.000 0.421 604 Y N 1.607 122.024 120.300 0.195 0.000 2.352 604 Y HA -0.058 4.495 4.550 0.004 0.000 0.292 604 Y C 0.827 176.800 175.900 0.123 0.000 1.136 604 Y CA 1.506 59.719 58.100 0.188 0.000 1.227 604 Y CB -0.138 38.508 38.460 0.311 0.000 0.991 604 Y HN 0.570 nan 8.280 nan 0.000 0.545 605 N N 0.795 119.640 118.700 0.243 0.000 2.738 605 N HA -0.219 4.524 4.740 0.004 0.000 0.249 605 N C 0.478 176.075 175.510 0.144 0.000 1.047 605 N CA 0.372 53.514 53.050 0.154 0.000 0.707 605 N CB -1.090 37.456 38.487 0.099 0.000 0.937 605 N HN 0.630 nan 8.380 nan 0.000 0.545 606 I N -2.832 117.832 120.570 0.157 0.000 3.793 606 I HA 0.062 4.235 4.170 0.004 0.000 0.315 606 I C 1.798 177.983 176.117 0.114 0.000 1.275 606 I CA -0.313 61.047 61.300 0.100 0.000 1.214 606 I CB -0.056 37.959 38.000 0.025 0.000 1.018 606 I HN 0.194 nan 8.210 nan 0.000 0.439 607 L N 1.200 122.516 121.223 0.155 0.000 2.013 607 L HA -0.191 4.151 4.340 0.004 0.000 0.212 607 L C 2.725 179.767 176.870 0.286 0.000 1.073 607 L CA 1.793 56.759 54.840 0.209 0.000 0.753 607 L CB -0.472 41.692 42.059 0.175 0.000 0.890 607 L HN 0.379 nan 8.230 nan 0.000 0.432 608 E N -0.374 119.976 120.200 0.249 0.000 2.038 608 E HA -0.299 4.054 4.350 0.004 0.000 0.195 608 E C 2.046 178.653 176.600 0.012 0.000 1.000 608 E CA 1.478 57.968 56.400 0.150 0.000 0.803 608 E CB -0.126 29.619 29.700 0.076 0.000 0.750 608 E HN 0.479 nan 8.360 nan 0.000 0.448 609 E N 0.615 120.814 120.200 -0.002 0.000 2.058 609 E HA -0.180 4.172 4.350 0.004 0.000 0.194 609 E C 2.215 178.748 176.600 -0.112 0.000 0.997 609 E CA 1.145 57.499 56.400 -0.076 0.000 0.801 609 E CB 0.161 29.823 29.700 -0.063 0.000 0.746 609 E HN 0.019 nan 8.360 nan 0.000 0.450 610 V N 1.104 121.008 119.914 -0.016 0.000 2.295 610 V HA -0.286 3.836 4.120 0.004 0.000 0.246 610 V C 2.424 178.530 176.094 0.020 0.000 1.049 610 V CA 1.905 64.237 62.300 0.052 0.000 1.024 610 V CB -0.766 31.184 31.823 0.212 0.000 0.648 610 V HN 0.425 nan 8.190 nan 0.000 0.447 611 A N -0.790 122.079 122.820 0.082 0.000 1.930 611 A HA -0.208 4.115 4.320 0.004 0.000 0.217 611 A C 2.306 179.807 177.584 -0.139 0.000 1.175 611 A CA 1.762 53.840 52.037 0.069 0.000 0.627 611 A CB -0.418 18.741 19.000 0.264 0.000 0.815 611 A HN 0.505 nan 8.150 nan 0.000 0.443 612 K N -0.160 120.113 120.400 -0.210 0.000 2.001 612 K HA -0.171 4.152 4.320 0.004 0.000 0.214 612 K C 1.960 178.338 176.600 -0.369 0.000 1.050 612 K CA 1.617 57.738 56.287 -0.276 0.000 0.934 612 K CB -0.181 32.169 32.500 -0.250 0.000 0.718 612 K HN 0.252 nan 8.250 nan 0.000 0.443 613 K N 0.392 120.467 120.400 -0.541 0.000 2.152 613 K HA -0.097 4.226 4.320 0.004 0.000 0.206 613 K C 1.911 177.968 176.600 -0.905 0.000 1.048 613 K CA 1.278 56.979 56.287 -0.977 0.000 0.933 613 K CB -0.147 31.283 32.500 -1.784 0.000 0.721 613 K HN 0.296 nan 8.250 nan 0.000 0.447 614 M N 0.301 119.589 119.600 -0.519 0.000 2.595 614 M HA -0.061 4.422 4.480 0.004 0.000 0.248 614 M C -0.247 175.944 176.300 -0.182 0.000 1.119 614 M CA 0.308 55.453 55.300 -0.258 0.000 1.079 614 M CB -0.288 32.271 32.600 -0.069 0.000 1.472 614 M HN 0.044 nan 8.290 nan 0.000 0.501 615 D N 1.666 121.934 120.400 -0.220 0.000 2.689 615 D HA -0.162 4.480 4.640 0.004 0.000 0.237 615 D C -0.805 175.435 176.300 -0.100 0.000 1.148 615 D CA 0.390 54.292 54.000 -0.164 0.000 0.656 615 D CB -0.843 39.873 40.800 -0.140 0.000 1.050 615 D HN 0.301 nan 8.370 nan 0.000 0.426 616 L N 0.076 121.250 121.223 -0.082 0.000 2.453 616 L HA 0.228 4.571 4.340 0.004 0.000 0.261 616 L C 1.090 177.909 176.870 -0.086 0.000 1.179 616 L CA -0.486 54.345 54.840 -0.015 0.000 0.813 616 L CB 0.413 42.532 42.059 0.101 0.000 1.110 616 L HN 0.119 nan 8.230 nan 0.000 0.466 617 D N 2.400 122.782 120.400 -0.030 0.000 2.346 617 D HA 0.083 4.726 4.640 0.004 0.000 0.260 617 D C 0.247 176.454 176.300 -0.156 0.000 1.252 617 D CA 0.365 54.324 54.000 -0.068 0.000 0.895 617 D CB 0.879 41.679 40.800 0.001 0.000 1.097 617 D HN 0.375 nan 8.370 nan 0.000 0.489 618 M N 3.147 122.520 119.600 -0.379 0.000 2.404 618 M HA 0.172 4.655 4.480 0.004 0.000 0.271 618 M C 1.578 177.648 176.300 -0.383 0.000 1.128 618 M CA -0.218 54.587 55.300 -0.825 0.000 0.982 618 M CB 0.675 32.612 32.600 -1.106 0.000 1.445 618 M HN 0.192 nan 8.290 nan 0.000 0.495 619 R N 1.635 122.044 120.500 -0.153 0.000 2.119 619 R HA 0.020 4.362 4.340 0.004 0.000 0.222 619 R C 0.248 176.576 176.300 0.045 0.000 1.088 619 R CA 0.839 56.907 56.100 -0.053 0.000 0.984 619 R CB 0.139 30.413 30.300 -0.042 0.000 0.884 619 R HN 0.309 nan 8.270 nan 0.000 0.447 620 K N 0.022 120.487 120.400 0.108 0.000 2.397 620 K HA 0.243 4.565 4.320 0.004 0.000 0.253 620 K C 0.416 177.180 176.600 0.274 0.000 0.932 620 K CA -0.396 55.984 56.287 0.156 0.000 0.795 620 K CB 1.945 34.503 32.500 0.096 0.000 1.159 620 K HN -0.153 nan 8.250 nan 0.000 0.424 621 T N -1.404 113.290 114.554 0.233 0.000 2.822 621 T HA -0.235 4.118 4.350 0.004 0.000 0.270 621 T C 1.753 176.495 174.700 0.070 0.000 1.064 621 T CA 1.787 63.973 62.100 0.142 0.000 1.131 621 T CB -0.535 68.356 68.868 0.038 0.000 0.858 621 T HN 0.659 nan 8.240 nan 0.000 0.483 622 S N 1.873 117.625 115.700 0.087 0.000 2.555 622 S HA -0.031 4.441 4.470 0.004 0.000 0.230 622 S C 2.096 176.740 174.600 0.074 0.000 0.978 622 S CA 0.660 58.893 58.200 0.056 0.000 0.934 622 S CB -0.789 62.440 63.200 0.047 0.000 0.766 622 S HN 0.783 nan 8.310 nan 0.000 0.533 623 S N 1.987 117.767 115.700 0.134 0.000 2.515 623 S HA 0.155 4.628 4.470 0.004 0.000 0.231 623 S C 1.022 175.699 174.600 0.128 0.000 0.987 623 S CA 0.387 58.676 58.200 0.149 0.000 0.936 623 S CB -1.030 62.303 63.200 0.222 0.000 0.766 623 S HN 0.631 nan 8.310 nan 0.000 0.528 624 L N 0.584 121.844 121.223 0.060 0.000 3.843 624 L HA -0.185 4.158 4.340 0.004 0.000 0.411 624 L C 1.684 178.551 176.870 -0.005 0.000 1.205 624 L CA 0.773 55.594 54.840 -0.031 0.000 0.945 624 L CB -2.548 39.509 42.059 -0.004 0.000 1.929 624 L HN 0.755 nan 8.230 nan 0.000 0.934 625 W N 0.244 121.559 121.300 0.026 0.000 2.363 625 W HA -0.151 4.511 4.660 0.004 0.000 0.296 625 W C 1.736 178.277 176.519 0.037 0.000 1.212 625 W CA 1.369 58.731 57.345 0.028 0.000 1.260 625 W CB -0.717 28.751 29.460 0.014 0.000 1.131 625 W HN 0.262 nan 8.180 nan 0.000 0.530 626 K N 1.145 121.064 120.400 -0.802 0.000 2.026 626 K HA -0.177 4.146 4.320 0.004 0.000 0.208 626 K C 1.505 177.974 176.600 -0.219 0.000 1.048 626 K CA 2.434 58.314 56.287 -0.678 0.000 0.929 626 K CB -0.497 31.454 32.500 -0.915 0.000 0.713 626 K HN 0.093 nan 8.250 nan 0.000 0.439 627 D N 0.770 121.059 120.400 -0.185 0.000 2.117 627 D HA -0.155 4.488 4.640 0.004 0.000 0.197 627 D C 2.070 178.381 176.300 0.019 0.000 0.987 627 D CA 1.098 55.056 54.000 -0.070 0.000 0.829 627 D CB -0.030 40.734 40.800 -0.060 0.000 0.961 627 D HN 0.217 nan 8.370 nan 0.000 0.460 628 Q N -0.005 119.833 119.800 0.063 0.000 2.046 628 Q HA -0.066 4.277 4.340 0.004 0.000 0.200 628 Q C 2.333 178.440 176.000 0.177 0.000 0.975 628 Q CA 1.225 57.106 55.803 0.130 0.000 0.836 628 Q CB -0.165 28.668 28.738 0.159 0.000 0.896 628 Q HN 0.310 nan 8.270 nan 0.000 0.428 629 A N 0.911 123.851 122.820 0.199 0.000 1.933 629 A HA -0.193 4.130 4.320 0.004 0.000 0.218 629 A C 2.037 179.749 177.584 0.214 0.000 1.175 629 A CA 1.148 53.333 52.037 0.246 0.000 0.628 629 A CB -0.638 18.529 19.000 0.278 0.000 0.814 629 A HN 0.347 nan 8.150 nan 0.000 0.444 630 L N 0.025 121.326 121.223 0.130 0.000 2.012 630 L HA -0.139 4.204 4.340 0.004 0.000 0.210 630 L C 2.418 179.352 176.870 0.106 0.000 1.073 630 L CA 2.063 56.961 54.840 0.095 0.000 0.748 630 L CB -0.581 41.488 42.059 0.017 0.000 0.891 630 L HN 0.168 nan 8.230 nan 0.000 0.431 631 V N -0.167 119.811 119.914 0.106 0.000 2.343 631 V HA -0.245 3.878 4.120 0.004 0.000 0.247 631 V C 2.641 178.824 176.094 0.148 0.000 1.051 631 V CA 1.838 64.204 62.300 0.112 0.000 1.036 631 V CB -0.751 31.137 31.823 0.109 0.000 0.654 631 V HN 0.469 nan 8.190 nan 0.000 0.451 632 E N -0.090 120.241 120.200 0.218 0.000 2.110 632 E HA -0.153 4.199 4.350 0.004 0.000 0.193 632 E C 2.154 178.907 176.600 0.254 0.000 0.988 632 E CA 1.248 57.829 56.400 0.300 0.000 0.804 632 E CB -0.304 29.641 29.700 0.408 0.000 0.745 632 E HN 0.580 nan 8.360 nan 0.000 0.458 633 I N 1.759 122.502 120.570 0.288 0.000 2.179 633 I HA -0.268 3.905 4.170 0.004 0.000 0.242 633 I C 2.148 178.355 176.117 0.150 0.000 1.088 633 I CA 0.939 62.428 61.300 0.315 0.000 1.357 633 I CB -0.250 37.986 38.000 0.393 0.000 1.051 633 I HN 0.059 nan 8.210 nan 0.000 0.409 634 N N 0.650 119.412 118.700 0.104 0.000 2.244 634 N HA -0.085 4.658 4.740 0.004 0.000 0.183 634 N C 1.993 177.509 175.510 0.009 0.000 1.016 634 N CA 1.240 54.310 53.050 0.034 0.000 0.866 634 N CB -0.018 38.480 38.487 0.019 0.000 0.980 634 N HN 0.359 nan 8.380 nan 0.000 0.430 635 I N 1.380 121.950 120.570 0.000 0.000 2.226 635 I HA -0.251 3.922 4.170 0.004 0.000 0.245 635 I C 2.454 178.477 176.117 -0.157 0.000 1.100 635 I CA 0.870 62.115 61.300 -0.092 0.000 1.374 635 I CB -0.293 37.608 38.000 -0.165 0.000 1.057 635 I HN 0.058 nan 8.210 nan 0.000 0.413 636 A N 0.397 123.098 122.820 -0.199 0.000 1.908 636 A HA -0.162 4.161 4.320 0.004 0.000 0.218 636 A C 2.422 179.994 177.584 -0.019 0.000 1.181 636 A CA 1.836 53.715 52.037 -0.264 0.000 0.627 636 A CB -0.959 17.562 19.000 -0.799 0.000 0.818 636 A HN 0.248 nan 8.150 nan 0.000 0.445 637 V N 0.002 119.928 119.914 0.021 0.000 2.261 637 V HA -0.264 3.859 4.120 0.004 0.000 0.246 637 V C 2.584 178.714 176.094 0.059 0.000 1.047 637 V CA 2.035 64.373 62.300 0.063 0.000 1.015 637 V CB -0.825 30.946 31.823 -0.086 0.000 0.642 637 V HN 0.567 nan 8.190 nan 0.000 0.446 638 L N -1.212 120.012 121.223 0.002 0.000 2.046 638 L HA -0.228 4.115 4.340 0.004 0.000 0.208 638 L C 2.515 179.442 176.870 0.095 0.000 1.077 638 L CA 2.078 56.932 54.840 0.024 0.000 0.747 638 L CB -0.740 41.325 42.059 0.010 0.000 0.896 638 L HN 0.434 nan 8.230 nan 0.000 0.432 639 Y N 0.323 120.589 120.300 -0.056 0.000 2.224 639 Y HA -0.247 4.305 4.550 0.004 0.000 0.289 639 Y C 2.661 178.554 175.900 -0.012 0.000 1.146 639 Y CA 1.640 59.695 58.100 -0.076 0.000 1.182 639 Y CB -0.198 38.149 38.460 -0.188 0.000 0.983 639 Y HN 0.078 nan 8.280 nan 0.000 0.524 640 S N -0.011 115.667 115.700 -0.037 0.000 2.357 640 S HA -0.121 4.352 4.470 0.004 0.000 0.221 640 S C 1.752 176.327 174.600 -0.042 0.000 1.031 640 S CA 1.291 59.437 58.200 -0.090 0.000 0.982 640 S CB -0.715 62.543 63.200 0.096 0.000 0.853 640 S HN 0.422 nan 8.310 nan 0.000 0.458 641 F N 2.120 122.017 119.950 -0.088 0.000 2.102 641 F HA -0.119 4.411 4.527 0.005 0.000 0.298 641 F C 2.687 178.434 175.800 -0.088 0.000 1.105 641 F CA 1.200 59.169 58.000 -0.051 0.000 1.239 641 F CB -0.709 38.288 39.000 -0.004 0.000 0.991 641 F HN 0.208 nan 8.300 nan 0.000 0.474 642 Q N -0.644 119.196 119.800 0.066 0.000 2.084 642 Q HA -0.174 4.169 4.340 0.004 0.000 0.202 642 Q C 2.370 178.300 176.000 -0.117 0.000 0.978 642 Q CA 1.930 57.717 55.803 -0.028 0.000 0.844 642 Q CB -0.390 28.334 28.738 -0.024 0.000 0.898 642 Q HN 0.253 nan 8.270 nan 0.000 0.426 643 S N 0.879 116.433 115.700 -0.243 0.000 2.399 643 S HA -0.121 4.352 4.470 0.004 0.000 0.231 643 S C 0.866 175.353 174.600 -0.188 0.000 1.022 643 S CA 1.244 59.270 58.200 -0.291 0.000 0.983 643 S CB -0.064 62.812 63.200 -0.540 0.000 0.803 643 S HN 0.324 nan 8.310 nan 0.000 0.480 644 D N 0.480 120.777 120.400 -0.171 0.000 2.339 644 D HA 0.161 4.804 4.640 0.004 0.000 0.217 644 D C 0.029 176.264 176.300 -0.110 0.000 1.050 644 D CA 0.111 54.026 54.000 -0.142 0.000 0.856 644 D CB 0.025 40.718 40.800 -0.178 0.000 0.922 644 D HN 0.274 nan 8.370 nan 0.000 0.518 645 K N -0.430 119.917 120.400 -0.089 0.000 3.125 645 K HA -0.129 4.194 4.320 0.004 0.000 0.268 645 K C -0.834 175.734 176.600 -0.053 0.000 1.078 645 K CA 0.086 56.334 56.287 -0.065 0.000 0.775 645 K CB -1.743 30.719 32.500 -0.064 0.000 1.253 645 K HN 0.022 nan 8.250 nan 0.000 0.486 646 V N 1.421 121.313 119.914 -0.036 0.000 2.398 646 V HA 0.134 4.256 4.120 0.004 0.000 0.286 646 V C 0.811 176.992 176.094 0.145 0.000 1.026 646 V CA -0.642 61.668 62.300 0.017 0.000 0.868 646 V CB 1.814 33.565 31.823 -0.119 0.000 0.982 646 V HN 0.246 nan 8.190 nan 0.000 0.443 647 T N 6.664 121.260 114.554 0.070 0.000 2.905 647 T HA 0.364 4.717 4.350 0.004 0.000 0.299 647 T C -0.225 174.557 174.700 0.136 0.000 1.024 647 T CA 0.882 62.950 62.100 -0.053 0.000 1.151 647 T CB 0.092 68.773 68.868 -0.311 0.000 0.987 647 T HN 0.565 nan 8.240 nan 0.000 0.535 648 I N 2.309 122.901 120.570 0.036 0.000 3.004 648 I HA 0.639 4.812 4.170 0.004 0.000 0.305 648 I C -1.533 174.622 176.117 0.063 0.000 1.312 648 I CA -1.012 60.351 61.300 0.105 0.000 0.992 648 I CB 2.051 40.054 38.000 0.005 0.000 1.282 648 I HN 0.444 nan 8.210 nan 0.000 0.449 649 V N 4.654 124.664 119.914 0.161 0.000 2.709 649 V HA 0.470 4.592 4.120 0.004 0.000 0.308 649 V C -1.165 174.988 176.094 0.099 0.000 1.062 649 V CA -0.314 62.075 62.300 0.148 0.000 0.901 649 V CB 2.225 34.218 31.823 0.283 0.000 1.003 649 V HN 0.879 nan 8.190 nan 0.000 0.425 650 D N 3.827 124.262 120.400 0.058 0.000 2.358 650 D HA 0.176 4.819 4.640 0.004 0.000 0.244 650 D C 1.231 177.534 176.300 0.004 0.000 1.163 650 D CA 0.164 54.178 54.000 0.023 0.000 0.945 650 D CB 0.472 41.259 40.800 -0.021 0.000 1.152 650 D HN 0.742 nan 8.370 nan 0.000 0.451 651 H N -0.217 118.791 119.070 -0.105 0.000 2.495 651 H HA -0.103 4.455 4.556 0.004 0.000 0.287 651 H C 0.913 176.136 175.328 -0.174 0.000 1.033 651 H CA 1.073 57.025 56.048 -0.160 0.000 1.307 651 H CB -0.450 29.168 29.762 -0.239 0.000 1.401 651 H HN 0.515 nan 8.280 nan 0.000 0.555 652 H N 0.826 119.698 119.070 -0.330 0.000 2.333 652 H HA -0.072 4.486 4.556 0.004 0.000 0.302 652 H C 2.457 177.766 175.328 -0.031 0.000 1.075 652 H CA 1.428 57.381 56.048 -0.158 0.000 1.348 652 H CB -0.166 29.475 29.762 -0.201 0.000 1.393 652 H HN 0.393 nan 8.280 nan 0.000 0.509 653 S N 0.597 116.353 115.700 0.094 0.000 2.368 653 S HA -0.120 4.353 4.470 0.004 0.000 0.225 653 S C 2.430 177.102 174.600 0.120 0.000 1.030 653 S CA 1.181 59.438 58.200 0.096 0.000 0.999 653 S CB -0.301 62.946 63.200 0.077 0.000 0.844 653 S HN 0.462 nan 8.310 nan 0.000 0.459 654 A N 0.879 123.772 122.820 0.121 0.000 1.902 654 A HA -0.081 4.242 4.320 0.004 0.000 0.217 654 A C 2.488 180.180 177.584 0.179 0.000 1.181 654 A CA 2.423 54.554 52.037 0.156 0.000 0.623 654 A CB -1.624 17.460 19.000 0.141 0.000 0.818 654 A HN 0.796 nan 8.150 nan 0.000 0.443 655 T N -2.309 112.334 114.554 0.150 0.000 2.857 655 T HA -0.106 4.246 4.350 0.004 0.000 0.266 655 T C 1.752 176.592 174.700 0.233 0.000 1.048 655 T CA 1.373 63.587 62.100 0.191 0.000 1.139 655 T CB -0.307 68.639 68.868 0.130 0.000 0.874 655 T HN 0.601 nan 8.240 nan 0.000 0.455 656 E N 1.096 121.402 120.200 0.177 0.000 2.077 656 E HA -0.131 4.222 4.350 0.004 0.000 0.193 656 E C 2.342 179.031 176.600 0.149 0.000 0.989 656 E CA 1.254 57.745 56.400 0.151 0.000 0.800 656 E CB -0.203 29.567 29.700 0.117 0.000 0.746 656 E HN 0.519 nan 8.360 nan 0.000 0.452 657 S N 0.130 115.928 115.700 0.163 0.000 2.368 657 S HA -0.147 4.325 4.470 0.004 0.000 0.225 657 S C 1.487 176.205 174.600 0.197 0.000 1.030 657 S CA 1.037 59.333 58.200 0.159 0.000 0.999 657 S CB -0.407 62.891 63.200 0.164 0.000 0.844 657 S HN 0.387 nan 8.310 nan 0.000 0.459 658 F N 2.393 122.416 119.950 0.122 0.000 2.134 658 F HA -0.109 4.420 4.527 0.004 0.000 0.299 658 F C 1.834 177.737 175.800 0.171 0.000 1.097 658 F CA 1.071 59.163 58.000 0.154 0.000 1.264 658 F CB -0.247 38.826 39.000 0.122 0.000 1.001 658 F HN 0.090 nan 8.300 nan 0.000 0.479 659 I N 0.751 121.372 120.570 0.085 0.000 2.226 659 I HA -0.290 3.883 4.170 0.004 0.000 0.245 659 I C 2.237 178.315 176.117 -0.066 0.000 1.100 659 I CA 1.533 62.827 61.300 -0.010 0.000 1.374 659 I CB -1.284 36.779 38.000 0.104 0.000 1.057 659 I HN 0.221 nan 8.210 nan 0.000 0.413 660 K N -0.449 119.952 120.400 0.001 0.000 2.057 660 K HA -0.248 4.074 4.320 0.004 0.000 0.207 660 K C 2.179 178.769 176.600 -0.016 0.000 1.049 660 K CA 1.579 57.868 56.287 0.004 0.000 0.931 660 K CB -0.419 32.105 32.500 0.041 0.000 0.714 660 K HN 0.329 nan 8.250 nan 0.000 0.440 661 H N 0.990 119.988 119.070 -0.119 0.000 2.319 661 H HA -0.100 4.459 4.556 0.004 0.000 0.299 661 H C 2.062 177.272 175.328 -0.196 0.000 1.092 661 H CA 2.142 58.107 56.048 -0.138 0.000 1.302 661 H CB -0.073 29.605 29.762 -0.139 0.000 1.373 661 H HN 0.088 nan 8.280 nan 0.000 0.497 662 M N 0.181 119.482 119.600 -0.497 0.000 2.086 662 M HA -0.182 4.301 4.480 0.004 0.000 0.261 662 M C 1.945 178.188 176.300 -0.095 0.000 1.067 662 M CA 2.227 57.276 55.300 -0.417 0.000 1.116 662 M CB -0.049 32.285 32.600 -0.442 0.000 1.348 662 M HN 0.470 nan 8.290 nan 0.000 0.407 663 E N -0.021 120.121 120.200 -0.097 0.000 2.077 663 E HA -0.247 4.105 4.350 0.004 0.000 0.193 663 E C 1.688 178.285 176.600 -0.004 0.000 0.989 663 E CA 1.561 57.940 56.400 -0.035 0.000 0.800 663 E CB -0.430 29.235 29.700 -0.059 0.000 0.746 663 E HN 0.579 nan 8.360 nan 0.000 0.452 664 N N 0.928 119.593 118.700 -0.058 0.000 2.166 664 N HA -0.184 4.559 4.740 0.004 0.000 0.186 664 N C 1.679 177.151 175.510 -0.063 0.000 1.019 664 N CA 1.151 54.175 53.050 -0.044 0.000 0.856 664 N CB 0.111 38.580 38.487 -0.030 0.000 0.993 664 N HN 0.086 nan 8.380 nan 0.000 0.426 665 E N -0.628 119.467 120.200 -0.174 0.000 2.072 665 E HA -0.171 4.182 4.350 0.004 0.000 0.191 665 E C 1.744 178.270 176.600 -0.124 0.000 0.985 665 E CA 0.842 57.116 56.400 -0.211 0.000 0.801 665 E CB -0.421 29.026 29.700 -0.422 0.000 0.750 665 E HN 0.554 nan 8.360 nan 0.000 0.452 666 Y N 1.156 121.386 120.300 -0.116 0.000 2.128 666 Y HA -0.199 4.353 4.550 0.005 0.000 0.284 666 Y C 2.701 178.578 175.900 -0.037 0.000 1.154 666 Y CA 1.680 59.750 58.100 -0.051 0.000 1.149 666 Y CB -0.162 38.273 38.460 -0.040 0.000 0.976 666 Y HN -0.040 nan 8.280 nan 0.000 0.505 667 R N -0.832 119.731 120.500 0.105 0.000 2.073 667 R HA -0.172 4.170 4.340 0.004 0.000 0.234 667 R C 2.458 178.770 176.300 0.019 0.000 1.134 667 R CA 1.833 57.962 56.100 0.049 0.000 0.952 667 R CB -0.816 29.500 30.300 0.028 0.000 0.850 667 R HN 0.582 nan 8.270 nan 0.000 0.433 668 C N -1.581 117.721 119.300 0.004 0.000 2.512 668 C HA 0.293 4.756 4.460 0.004 0.000 0.276 668 C C 2.096 177.078 174.990 -0.012 0.000 1.368 668 C CA -0.107 58.913 59.018 0.003 0.000 1.755 668 C CB -0.182 27.570 27.740 0.019 0.000 2.008 668 C HN 0.342 nan 8.230 nan 0.000 0.511 669 R N 0.031 120.505 120.500 -0.044 0.000 2.487 669 R HA 0.311 4.654 4.340 0.004 0.000 0.272 669 R C 1.573 177.823 176.300 -0.084 0.000 0.928 669 R CA 0.854 56.914 56.100 -0.066 0.000 1.077 669 R CB 0.388 30.625 30.300 -0.104 0.000 1.265 669 R HN 0.655 nan 8.270 nan 0.000 0.537 670 G N -0.078 108.671 108.800 -0.085 0.000 2.159 670 G HA2 -0.188 3.775 3.960 0.004 0.000 0.256 670 G HA3 -0.188 3.775 3.960 0.004 0.000 0.256 670 G C 0.131 174.897 174.900 -0.225 0.000 0.977 670 G CA 0.092 45.144 45.100 -0.079 0.000 0.652 670 G HN 0.785 nan 8.290 nan 0.000 0.531 671 G N -2.408 106.121 108.800 -0.452 0.000 2.328 671 G HA2 0.534 4.497 3.960 0.004 0.000 0.299 671 G HA3 0.534 4.497 3.960 0.004 0.000 0.299 671 G C -0.921 173.638 174.900 -0.569 0.000 1.435 671 G CA 0.330 44.949 45.100 -0.803 0.000 0.865 671 G HN 1.791 nan 8.290 nan 0.000 0.601 672 C N 2.538 121.538 119.300 -0.499 0.000 2.892 672 C HA 0.690 5.153 4.460 0.004 0.000 0.360 672 C C -2.500 172.411 174.990 -0.132 0.000 1.054 672 C CA -1.335 57.553 59.018 -0.217 0.000 1.326 672 C CB 0.753 28.400 27.740 -0.156 0.000 1.806 672 C HN 0.665 nan 8.230 nan 0.000 0.490 673 P HA 0.429 nan 4.420 nan 0.000 0.271 673 P C -0.648 176.560 177.300 -0.154 0.000 1.216 673 P CA 0.552 63.300 63.100 -0.586 0.000 0.771 673 P CB 1.170 32.258 31.700 -1.020 0.000 0.864 674 A N 2.243 125.043 122.820 -0.033 0.000 2.517 674 A HA 0.428 4.751 4.320 0.004 0.000 0.297 674 A C -1.271 176.384 177.584 0.119 0.000 1.050 674 A CA -0.525 51.588 52.037 0.126 0.000 0.694 674 A CB 1.278 20.485 19.000 0.344 0.000 1.277 674 A HN 0.445 nan 8.150 nan 0.000 0.400 675 D N 1.941 122.402 120.400 0.103 0.000 2.454 675 D HA 0.168 4.811 4.640 0.004 0.000 0.225 675 D C 0.732 177.182 176.300 0.249 0.000 1.081 675 D CA -0.503 53.588 54.000 0.152 0.000 0.864 675 D CB 0.407 41.249 40.800 0.071 0.000 1.040 675 D HN 0.599 nan 8.370 nan 0.000 0.517 676 W N 3.977 125.323 121.300 0.077 0.000 2.338 676 W HA -0.238 4.425 4.660 0.005 0.000 0.304 676 W C 1.628 178.187 176.519 0.066 0.000 1.212 676 W CA 1.041 58.418 57.345 0.053 0.000 1.264 676 W CB 0.103 29.570 29.460 0.013 0.000 1.142 676 W HN 0.299 nan 8.180 nan 0.000 0.512 677 V N -0.313 119.927 119.914 0.543 0.000 2.380 677 V HA -0.324 3.799 4.120 0.004 0.000 0.251 677 V C 1.531 177.757 176.094 0.221 0.000 1.063 677 V CA 2.160 64.716 62.300 0.426 0.000 1.055 677 V CB -0.869 31.195 31.823 0.400 0.000 0.657 677 V HN 0.327 nan 8.190 nan 0.000 0.455 678 W N -1.544 119.764 121.300 0.013 0.000 2.683 678 W HA 0.233 4.896 4.660 0.004 0.000 0.267 678 W C 2.180 178.614 176.519 -0.141 0.000 1.243 678 W CA -0.065 57.253 57.345 -0.045 0.000 1.380 678 W CB -0.104 29.351 29.460 -0.008 0.000 1.063 678 W HN 0.062 nan 8.180 nan 0.000 0.599 679 I N 0.108 120.680 120.570 0.003 0.000 2.252 679 I HA -0.111 4.061 4.170 0.004 0.000 0.245 679 I C 0.701 176.636 176.117 -0.304 0.000 1.102 679 I CA 0.892 62.059 61.300 -0.223 0.000 1.385 679 I CB -1.620 36.178 38.000 -0.337 0.000 1.064 679 I HN -0.409 nan 8.210 nan 0.000 0.414 680 V N 3.914 123.554 119.914 -0.457 0.000 2.529 680 V HA 0.049 4.172 4.120 0.004 0.000 0.292 680 V C -1.867 174.050 176.094 -0.296 0.000 1.028 680 V CA -0.979 61.020 62.300 -0.502 0.000 1.074 680 V CB -0.072 31.178 31.823 -0.955 0.000 0.958 680 V HN 0.135 nan 8.190 nan 0.000 0.481 681 P HA 0.125 nan 4.420 nan 0.000 0.268 681 P C -1.959 175.212 177.300 -0.215 0.000 1.208 681 P CA -1.078 61.899 63.100 -0.204 0.000 0.777 681 P CB 0.049 31.633 31.700 -0.194 0.000 0.875 682 P HA 0.065 nan 4.420 nan 0.000 0.249 682 P C -0.057 177.130 177.300 -0.188 0.000 1.229 682 P CA 0.887 63.871 63.100 -0.194 0.000 0.788 682 P CB 0.087 31.667 31.700 -0.199 0.000 1.072 683 M N -4.590 114.860 119.600 -0.250 0.000 2.593 683 M HA 0.559 5.042 4.480 0.004 0.000 0.290 683 M C -0.240 175.942 176.300 -0.197 0.000 1.244 683 M CA -0.665 54.506 55.300 -0.216 0.000 0.857 683 M CB 1.956 34.410 32.600 -0.243 0.000 1.738 683 M HN -0.375 nan 8.290 nan 0.000 0.461 684 S N 0.412 116.053 115.700 -0.098 0.000 3.533 684 S HA -0.175 4.297 4.470 0.004 0.000 0.347 684 S C 1.093 175.665 174.600 -0.046 0.000 1.101 684 S CA 0.817 59.001 58.200 -0.027 0.000 1.009 684 S CB -1.951 61.309 63.200 0.101 0.000 0.916 684 S HN 1.201 nan 8.310 nan 0.000 0.496 685 G N 2.258 111.005 108.800 -0.089 0.000 2.631 685 G HA2 -0.335 3.628 3.960 0.004 0.000 0.219 685 G HA3 -0.335 3.628 3.960 0.004 0.000 0.219 685 G C 1.471 176.259 174.900 -0.187 0.000 1.214 685 G CA 1.616 46.679 45.100 -0.061 0.000 0.785 685 G HN 1.288 nan 8.290 nan 0.000 0.596 686 S N 0.704 116.022 115.700 -0.636 0.000 2.555 686 S HA 0.038 4.510 4.470 0.004 0.000 0.230 686 S C 2.110 176.660 174.600 -0.083 0.000 0.978 686 S CA 0.951 58.626 58.200 -0.874 0.000 0.934 686 S CB -0.402 61.998 63.200 -1.334 0.000 0.766 686 S HN 0.754 nan 8.310 nan 0.000 0.533 687 I N 0.752 121.325 120.570 0.006 0.000 3.812 687 I HA 0.249 4.422 4.170 0.004 0.000 0.320 687 I C 0.475 176.724 176.117 0.220 0.000 1.276 687 I CA -0.279 61.103 61.300 0.136 0.000 1.164 687 I CB -0.605 37.470 38.000 0.125 0.000 1.009 687 I HN 0.215 nan 8.210 nan 0.000 0.431 688 T N -1.572 113.103 114.554 0.201 0.000 2.902 688 T HA 0.463 4.816 4.350 0.004 0.000 0.283 688 T C -1.635 173.229 174.700 0.273 0.000 1.009 688 T CA -1.902 60.330 62.100 0.220 0.000 1.051 688 T CB 1.692 70.642 68.868 0.136 0.000 0.999 688 T HN -0.078 nan 8.240 nan 0.000 0.474 689 P HA -0.009 nan 4.420 nan 0.000 0.229 689 P C 1.699 179.189 177.300 0.318 0.000 1.160 689 P CA 0.524 63.806 63.100 0.303 0.000 0.777 689 P CB -0.324 31.504 31.700 0.213 0.000 0.814 690 V N -4.171 115.884 119.914 0.235 0.000 2.667 690 V HA -0.156 3.967 4.120 0.004 0.000 0.252 690 V C 2.296 178.461 176.094 0.118 0.000 1.065 690 V CA 0.921 63.324 62.300 0.171 0.000 1.083 690 V CB -2.133 29.719 31.823 0.048 0.000 0.692 690 V HN -0.113 nan 8.190 nan 0.000 0.468 691 F N 2.050 121.972 119.950 -0.048 0.000 2.126 691 F HA -0.182 4.347 4.527 0.004 0.000 0.299 691 F C 2.515 178.442 175.800 0.211 0.000 1.096 691 F CA 2.352 60.318 58.000 -0.056 0.000 1.255 691 F CB -0.256 38.596 39.000 -0.247 0.000 0.997 691 F HN 0.284 nan 8.300 nan 0.000 0.479 692 H N -1.104 118.301 119.070 0.559 0.000 2.539 692 H HA 0.084 4.643 4.556 0.004 0.000 0.267 692 H C 0.333 175.918 175.328 0.428 0.000 0.982 692 H CA 0.162 56.497 56.048 0.478 0.000 1.146 692 H CB -0.228 29.799 29.762 0.442 0.000 1.382 692 H HN 0.247 nan 8.280 nan 0.000 0.577 693 Q N 2.247 122.332 119.800 0.476 0.000 2.322 693 Q HA 0.117 4.460 4.340 0.004 0.000 0.256 693 Q C -0.508 175.736 176.000 0.408 0.000 0.960 693 Q CA -0.295 55.737 55.803 0.381 0.000 0.934 693 Q CB 0.576 29.504 28.738 0.317 0.000 1.200 693 Q HN 0.261 nan 8.270 nan 0.000 0.435 694 E N 3.679 124.069 120.200 0.317 0.000 2.392 694 E HA 0.192 4.544 4.350 0.004 0.000 0.264 694 E C -0.483 176.264 176.600 0.244 0.000 1.024 694 E CA 0.386 56.932 56.400 0.243 0.000 0.903 694 E CB 0.743 30.569 29.700 0.210 0.000 0.963 694 E HN 0.598 nan 8.360 nan 0.000 0.432 695 M N 2.512 122.260 119.600 0.248 0.000 2.572 695 M HA 0.406 4.889 4.480 0.004 0.000 0.299 695 M C -1.029 175.400 176.300 0.214 0.000 1.205 695 M CA -0.695 54.768 55.300 0.272 0.000 0.876 695 M CB 1.791 34.594 32.600 0.338 0.000 1.728 695 M HN 0.230 nan 8.290 nan 0.000 0.458 696 L N 1.785 123.147 121.223 0.231 0.000 2.313 696 L HA 0.510 4.852 4.340 0.004 0.000 0.283 696 L C -0.495 176.445 176.870 0.116 0.000 1.013 696 L CA -0.424 54.549 54.840 0.221 0.000 0.816 696 L CB 1.528 43.793 42.059 0.343 0.000 1.236 696 L HN 0.713 nan 8.230 nan 0.000 0.419 697 N N 3.142 121.909 118.700 0.112 0.000 2.417 697 N HA 0.526 5.269 4.740 0.004 0.000 0.274 697 N C -1.686 173.885 175.510 0.101 0.000 0.987 697 N CA -0.391 52.661 53.050 0.002 0.000 0.912 697 N CB 1.278 39.792 38.487 0.046 0.000 1.177 697 N HN 0.491 nan 8.380 nan 0.000 0.490 698 Y N 0.123 120.456 120.300 0.055 0.000 2.670 698 Y HA 0.489 5.042 4.550 0.004 0.000 0.334 698 Y C -1.263 174.656 175.900 0.031 0.000 1.185 698 Y CA -1.336 56.792 58.100 0.047 0.000 1.053 698 Y CB 0.909 39.409 38.460 0.067 0.000 1.298 698 Y HN 0.194 nan 8.280 nan 0.000 0.459 699 R N 1.964 122.603 120.500 0.231 0.000 2.288 699 R HA 0.629 4.971 4.340 0.004 0.000 0.326 699 R C -1.353 175.032 176.300 0.143 0.000 0.959 699 R CA -0.545 55.622 56.100 0.111 0.000 0.834 699 R CB 1.133 31.474 30.300 0.068 0.000 1.157 699 R HN 0.653 nan 8.270 nan 0.000 0.470 700 L N 2.044 123.328 121.223 0.101 0.000 2.344 700 L HA 0.544 4.887 4.340 0.004 0.000 0.272 700 L C 0.517 177.411 176.870 0.040 0.000 1.035 700 L CA -0.806 54.089 54.840 0.092 0.000 0.807 700 L CB 1.984 44.099 42.059 0.093 0.000 1.237 700 L HN 0.622 nan 8.230 nan 0.000 0.442 701 T N -0.868 113.719 114.554 0.054 0.000 2.925 701 T HA 0.543 4.896 4.350 0.004 0.000 0.285 701 T C -2.591 172.163 174.700 0.090 0.000 1.021 701 T CA -2.207 59.918 62.100 0.042 0.000 1.042 701 T CB 1.528 70.431 68.868 0.059 0.000 1.037 701 T HN 0.217 nan 8.240 nan 0.000 0.481 702 P HA 0.275 nan 4.420 nan 0.000 0.269 702 P C -0.510 176.708 177.300 -0.138 0.000 1.217 702 P CA -0.153 62.917 63.100 -0.049 0.000 0.783 702 P CB 0.401 32.056 31.700 -0.074 0.000 0.898 703 S N -0.048 115.509 115.700 -0.238 0.000 2.570 703 S HA 0.625 5.098 4.470 0.004 0.000 0.270 703 S C -1.236 173.105 174.600 -0.432 0.000 1.149 703 S CA -0.851 57.190 58.200 -0.265 0.000 0.837 703 S CB 0.588 63.720 63.200 -0.112 0.000 1.124 703 S HN 0.109 nan 8.310 nan 0.000 0.465 704 F N 1.552 121.426 119.950 -0.126 0.000 2.394 704 F HA 0.620 5.150 4.527 0.004 0.000 0.340 704 F C 1.015 176.700 175.800 -0.192 0.000 1.105 704 F CA -0.128 57.777 58.000 -0.158 0.000 1.124 704 F CB 1.072 39.934 39.000 -0.230 0.000 1.145 704 F HN 0.503 nan 8.300 nan 0.000 0.505 705 E N 1.787 121.988 120.200 0.002 0.000 2.369 705 E HA 0.277 4.630 4.350 0.004 0.000 0.270 705 E C -1.322 175.158 176.600 -0.200 0.000 0.909 705 E CA -0.975 55.365 56.400 -0.100 0.000 0.775 705 E CB 1.874 31.563 29.700 -0.019 0.000 1.270 705 E HN 0.447 nan 8.360 nan 0.000 0.445 706 Y N 1.015 121.332 120.300 0.028 0.000 2.326 706 Y HA 0.119 4.671 4.550 0.004 0.000 0.333 706 Y C 1.052 176.944 175.900 -0.013 0.000 1.240 706 Y CA 0.195 58.298 58.100 0.005 0.000 1.365 706 Y CB 0.896 39.348 38.460 -0.012 0.000 1.289 706 Y HN 0.248 nan 8.280 nan 0.000 0.548 707 Q N 1.595 121.483 119.800 0.147 0.000 2.456 707 Q HA 0.607 4.950 4.340 0.004 0.000 0.283 707 Q C -3.003 172.972 176.000 -0.041 0.000 1.084 707 Q CA -2.511 53.307 55.803 0.026 0.000 0.801 707 Q CB 1.687 30.418 28.738 -0.013 0.000 1.434 707 Q HN 0.289 nan 8.270 nan 0.000 0.419 708 P HA 0.130 nan 4.420 nan 0.000 0.272 708 P C -0.851 176.232 177.300 -0.361 0.000 1.223 708 P CA -0.232 62.750 63.100 -0.197 0.000 0.784 708 P CB 0.385 31.978 31.700 -0.178 0.000 0.923 709 D N 2.972 123.043 120.400 -0.549 0.000 2.488 709 D HA -0.022 4.621 4.640 0.004 0.000 0.238 709 D C -1.162 174.473 176.300 -1.108 0.000 1.138 709 D CA -0.768 52.612 54.000 -1.032 0.000 0.873 709 D CB 0.331 40.140 40.800 -1.652 0.000 1.183 709 D HN 0.268 nan 8.370 nan 0.000 0.458 710 P HA -0.122 nan 4.420 nan 0.000 0.220 710 P C 1.386 178.108 177.300 -0.963 0.000 1.148 710 P CA 0.991 63.461 63.100 -1.050 0.000 0.803 710 P CB -0.127 30.650 31.700 -1.539 0.000 0.782 711 W N 0.358 121.185 121.300 -0.788 0.000 2.525 711 W HA 0.070 4.733 4.660 0.004 0.000 0.259 711 W C 1.355 177.883 176.519 0.015 0.000 1.253 711 W CA 0.348 57.551 57.345 -0.236 0.000 1.262 711 W CB -2.077 27.444 29.460 0.102 0.000 1.122 711 W HN -0.170 nan 8.180 nan 0.000 0.607 712 N N 0.488 119.038 118.700 -0.249 0.000 2.354 712 N HA -0.075 4.668 4.740 0.004 0.000 0.179 712 N C 1.632 177.116 175.510 -0.044 0.000 1.021 712 N CA 2.263 55.266 53.050 -0.079 0.000 0.887 712 N CB -0.419 37.953 38.487 -0.192 0.000 0.974 712 N HN 0.499 nan 8.380 nan 0.000 0.437 713 T N -3.568 110.918 114.554 -0.113 0.000 2.969 713 T HA 0.050 4.403 4.350 0.004 0.000 0.250 713 T C 0.670 175.353 174.700 -0.028 0.000 1.021 713 T CA -0.215 61.841 62.100 -0.074 0.000 1.003 713 T CB -0.246 68.548 68.868 -0.123 0.000 1.040 713 T HN 0.076 nan 8.240 nan 0.000 0.492 714 H N 1.739 120.732 119.070 -0.128 0.000 3.034 714 H HA 0.375 4.933 4.556 0.004 0.000 0.324 714 H C -0.507 174.755 175.328 -0.109 0.000 1.015 714 H CA -0.034 55.922 56.048 -0.152 0.000 1.429 714 H CB 0.404 30.048 29.762 -0.196 0.000 1.429 714 H HN 0.053 nan 8.280 nan 0.000 0.585 715 V N 7.413 126.900 119.914 -0.712 0.000 2.353 715 V HA -0.005 4.118 4.120 0.004 0.000 0.264 715 V C -0.231 175.439 176.094 -0.708 0.000 1.049 715 V CA -0.435 61.586 62.300 -0.464 0.000 0.896 715 V CB -0.562 31.088 31.823 -0.287 0.000 1.025 715 V HN 0.744 nan 8.190 nan 0.000 0.475 716 W N 5.215 126.372 121.300 -0.237 0.000 2.308 716 W HA 0.230 4.893 4.660 0.004 0.000 0.324 716 W C 1.427 177.920 176.519 -0.042 0.000 1.387 716 W CA -0.231 57.095 57.345 -0.032 0.000 1.250 716 W CB 0.573 30.094 29.460 0.101 0.000 1.257 716 W HN 0.517 nan 8.180 nan 0.000 0.554 717 K N 2.592 123.104 120.400 0.188 0.000 2.166 717 K HA 0.309 4.632 4.320 0.004 0.000 0.201 717 K C 0.977 177.662 176.600 0.143 0.000 1.052 717 K CA 0.810 57.161 56.287 0.106 0.000 0.969 717 K CB 0.100 32.630 32.500 0.051 0.000 0.761 717 K HN 0.713 nan 8.250 nan 0.000 0.459 718 G N 0.000 108.930 108.800 0.217 0.000 5.446 718 G HA2 0.000 3.963 3.960 0.004 0.000 0.244 718 G HA3 0.000 3.963 3.960 0.004 0.000 0.244 718 G CA 0.000 45.193 45.100 0.155 0.000 0.502 718 G HN 0.000 nan 8.290 nan 0.000 0.925