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 1p6j_1_A DATA FIRST_RESID 299 DATA SEQUENCE RFLKVKNWET DVVLTDTLHL KSTLETGCTE HICMGSIMLP XXXXXXXXXX DATA SEQUENCE XTKDQLFPLA KEFLDQYYSS IKRFGSKAHM DRLEEVNKEI ESTSTYQLKD DATA SEQUENCE TELIYGAKHA WRNASRCVGR IQWSKLQVFD ARDCTTAHGM FNYICNHVKY DATA SEQUENCE ATNKGNLRSA ITIFPQRTDG KHDFRVWNSQ LIRYAGYKQP DGSTLGDPAN DATA SEQUENCE VQFTEICIQQ GWKAPRGRFD VLPLLLQANG NDPELFQIPP ELVLEVPIRH DATA SEQUENCE PKFDWFKDLG LKWYGLPAVS NMLLEIGGLE FSACPFSGWY MGTEIGVRDY DATA SEQUENCE CDNSRYNILE EVAKKMDLDM RKTSSLWKDQ ALVEINIAVL YSFQSDKVTI DATA SEQUENCE VDHHSATESF IKHMENEYRC RGGCPADWVW IVPPMSGSIT PVFHQEMLNY DATA SEQUENCE RLTPSFEYQP DPWNTHVW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 299 R HA 0.000 nan 4.340 nan 0.000 0.208 299 R C 0.000 176.503 176.300 0.338 0.000 0.893 299 R CA 0.000 56.270 56.100 0.284 0.000 0.921 299 R CB 0.000 30.414 30.300 0.191 0.000 0.687 300 F N 2.953 122.957 119.950 0.090 0.000 2.350 300 F HA 0.422 4.439 4.527 -0.850 0.000 0.365 300 F C 0.118 175.960 175.800 0.070 0.000 1.122 300 F CA -0.518 57.549 58.000 0.112 0.000 1.139 300 F CB 0.863 39.897 39.000 0.056 0.000 1.220 300 F HN 0.134 nan 8.300 nan 0.000 0.499 301 L N 4.136 125.443 121.223 0.141 0.000 2.375 301 L HA 0.468 4.298 4.340 -0.850 0.000 0.271 301 L C 0.028 176.943 176.870 0.074 0.000 1.107 301 L CA -0.697 54.154 54.840 0.019 0.000 0.806 301 L CB 1.139 43.076 42.059 -0.203 0.000 1.146 301 L HN 0.476 nan 8.230 nan 0.000 0.447 302 K N 1.662 122.096 120.400 0.057 0.000 2.259 302 K HA 0.643 4.453 4.320 -0.850 0.000 0.252 302 K C -1.393 175.222 176.600 0.025 0.000 0.936 302 K CA -0.734 55.585 56.287 0.052 0.000 0.810 302 K CB 2.703 35.220 32.500 0.029 0.000 1.143 302 K HN 0.210 nan 8.250 nan 0.000 0.427 303 V N 3.109 123.019 119.914 -0.005 0.000 2.444 303 V HA 0.316 3.926 4.120 -0.850 0.000 0.294 303 V C -0.375 175.646 176.094 -0.122 0.000 1.022 303 V CA -0.789 61.490 62.300 -0.036 0.000 0.850 303 V CB 1.556 33.362 31.823 -0.027 0.000 0.992 303 V HN 0.663 nan 8.190 nan 0.000 0.426 304 K N 3.945 124.269 120.400 -0.126 0.000 2.208 304 K HA 0.440 4.250 4.320 -0.850 0.000 0.247 304 K C -0.599 175.854 176.600 -0.245 0.000 0.953 304 K CA -0.734 55.386 56.287 -0.278 0.000 0.837 304 K CB 1.443 33.630 32.500 -0.523 0.000 1.131 304 K HN 0.684 nan 8.250 nan 0.000 0.431 305 N N 3.750 122.297 118.700 -0.254 0.000 2.476 305 N HA 0.109 4.339 4.740 -0.850 0.000 0.257 305 N C -0.428 175.004 175.510 -0.130 0.000 0.970 305 N CA -0.399 52.612 53.050 -0.064 0.000 0.938 305 N CB 0.483 38.964 38.487 -0.010 0.000 1.144 305 N HN 0.648 nan 8.380 nan 0.000 0.500 306 W N 1.971 123.339 121.300 0.112 0.000 2.961 306 W HA 0.120 4.270 4.660 -0.851 0.000 0.240 306 W C 1.875 178.436 176.519 0.070 0.000 1.305 306 W CA -0.144 57.262 57.345 0.101 0.000 1.465 306 W CB 0.318 29.862 29.460 0.140 0.000 1.135 306 W HN 0.633 nan 8.180 nan 0.000 0.688 307 E N -0.342 119.967 120.200 0.182 0.000 2.340 307 E HA -0.068 3.771 4.350 -0.850 0.000 0.198 307 E C 1.661 178.267 176.600 0.009 0.000 0.961 307 E CA 1.472 57.887 56.400 0.025 0.000 0.905 307 E CB 0.297 29.947 29.700 -0.083 0.000 0.884 307 E HN 0.217 nan 8.360 nan 0.000 0.491 308 T N -2.944 111.613 114.554 0.004 0.000 3.043 308 T HA 0.150 3.989 4.350 -0.850 0.000 0.272 308 T C 0.384 175.049 174.700 -0.058 0.000 0.990 308 T CA 0.213 62.300 62.100 -0.022 0.000 0.897 308 T CB 0.446 69.303 68.868 -0.018 0.000 1.111 308 T HN 0.003 nan 8.240 nan 0.000 0.529 309 D N 0.209 120.550 120.400 -0.098 0.000 2.921 309 D HA -0.140 3.990 4.640 -0.850 0.000 0.202 309 D C 0.109 176.304 176.300 -0.175 0.000 1.082 309 D CA 0.735 54.636 54.000 -0.165 0.000 1.014 309 D CB -1.644 39.091 40.800 -0.108 0.000 1.120 309 D HN 0.453 nan 8.370 nan 0.000 0.416 310 V N 1.517 121.350 119.914 -0.136 0.000 2.540 310 V HA 0.075 3.684 4.120 -0.850 0.000 0.297 310 V C 0.876 176.867 176.094 -0.171 0.000 1.024 310 V CA 0.210 62.432 62.300 -0.129 0.000 1.105 310 V CB 1.440 33.201 31.823 -0.103 0.000 0.938 310 V HN -0.059 nan 8.190 nan 0.000 0.482 311 V N 7.121 126.942 119.914 -0.156 0.000 2.513 311 V HA 0.528 4.137 4.120 -0.850 0.000 0.299 311 V C -0.092 175.915 176.094 -0.144 0.000 1.035 311 V CA -0.555 61.648 62.300 -0.162 0.000 0.889 311 V CB 1.709 33.450 31.823 -0.136 0.000 0.988 311 V HN 0.624 nan 8.190 nan 0.000 0.440 312 L N 3.326 124.437 121.223 -0.187 0.000 2.362 312 L HA 0.626 4.455 4.340 -0.850 0.000 0.271 312 L C -0.051 176.813 176.870 -0.009 0.000 1.002 312 L CA -0.415 54.307 54.840 -0.196 0.000 0.818 312 L CB 2.482 44.138 42.059 -0.671 0.000 1.298 312 L HN 0.544 nan 8.230 nan 0.000 0.420 313 T N 0.540 115.189 114.554 0.159 0.000 2.795 313 T HA 0.225 4.064 4.350 -0.850 0.000 0.282 313 T C -0.727 174.181 174.700 0.346 0.000 0.980 313 T CA -0.399 61.836 62.100 0.224 0.000 1.012 313 T CB 1.382 70.362 68.868 0.186 0.000 0.936 313 T HN 0.439 nan 8.240 nan 0.000 0.457 314 D N 1.816 122.386 120.400 0.283 0.000 2.308 314 D HA 0.295 4.425 4.640 -0.850 0.000 0.242 314 D C 0.645 176.997 176.300 0.086 0.000 1.059 314 D CA -0.450 53.644 54.000 0.156 0.000 0.830 314 D CB 1.732 42.645 40.800 0.188 0.000 1.161 314 D HN 0.631 nan 8.370 nan 0.000 0.494 315 T N 0.810 115.320 114.554 -0.072 0.000 2.958 315 T HA 0.066 3.906 4.350 -0.850 0.000 0.256 315 T C 2.028 176.506 174.700 -0.370 0.000 0.983 315 T CA -0.269 61.640 62.100 -0.317 0.000 0.924 315 T CB 0.007 68.625 68.868 -0.417 0.000 1.136 315 T HN 0.337 nan 8.240 nan 0.000 0.506 316 L N 2.311 123.397 121.223 -0.229 0.000 2.127 316 L HA -0.166 3.664 4.340 -0.850 0.000 0.211 316 L C 3.048 179.707 176.870 -0.352 0.000 1.089 316 L CA 2.037 56.749 54.840 -0.212 0.000 0.757 316 L CB -0.458 41.549 42.059 -0.087 0.000 0.899 316 L HN 0.577 nan 8.230 nan 0.000 0.434 317 H N -0.534 118.125 119.070 -0.686 0.000 2.456 317 H HA -0.182 3.863 4.556 -0.851 0.000 0.296 317 H C 2.004 176.983 175.328 -0.582 0.000 1.079 317 H CA 1.085 56.417 56.048 -1.194 0.000 1.322 317 H CB -0.797 28.208 29.762 -1.261 0.000 1.388 317 H HN 0.394 nan 8.280 nan 0.000 0.538 318 L N 0.501 121.039 121.223 -1.143 0.000 2.353 318 L HA -0.105 3.725 4.340 -0.850 0.000 0.220 318 L C 2.012 178.640 176.870 -0.404 0.000 1.133 318 L CA 1.201 55.576 54.840 -0.774 0.000 0.798 318 L CB -0.204 41.417 42.059 -0.729 0.000 0.922 318 L HN 0.225 nan 8.230 nan 0.000 0.445 319 K N -0.825 119.375 120.400 -0.332 0.000 2.374 319 K HA 0.081 3.891 4.320 -0.850 0.000 0.196 319 K C 0.940 177.472 176.600 -0.113 0.000 1.023 319 K CA -0.160 56.017 56.287 -0.184 0.000 1.103 319 K CB 0.477 32.890 32.500 -0.144 0.000 0.848 319 K HN 0.056 nan 8.250 nan 0.000 0.528 320 S N 0.257 115.877 115.700 -0.133 0.000 2.568 320 S HA -0.010 3.950 4.470 -0.850 0.000 0.282 320 S C 1.010 175.596 174.600 -0.023 0.000 1.338 320 S CA 0.295 58.479 58.200 -0.026 0.000 1.045 320 S CB 1.040 64.236 63.200 -0.005 0.000 0.873 320 S HN 0.231 nan 8.310 nan 0.000 0.516 321 T N 3.475 118.035 114.554 0.011 0.000 3.057 321 T HA 0.330 4.170 4.350 -0.850 0.000 0.254 321 T C 0.357 175.066 174.700 0.015 0.000 0.965 321 T CA -0.177 61.925 62.100 0.004 0.000 0.978 321 T CB -0.247 68.624 68.868 0.005 0.000 1.169 321 T HN 0.545 nan 8.240 nan 0.000 0.489 322 L N 2.255 123.493 121.223 0.025 0.000 2.456 322 L HA 0.497 4.327 4.340 -0.850 0.000 0.257 322 L C 0.244 177.134 176.870 0.033 0.000 1.162 322 L CA -0.673 54.182 54.840 0.025 0.000 0.808 322 L CB 0.556 42.627 42.059 0.020 0.000 1.136 322 L HN 0.236 nan 8.230 nan 0.000 0.466 323 E N -0.314 119.904 120.200 0.029 0.000 2.331 323 E HA 0.077 3.917 4.350 -0.850 0.000 0.272 323 E C 0.502 177.126 176.600 0.040 0.000 1.036 323 E CA 0.009 56.429 56.400 0.034 0.000 0.864 323 E CB 1.338 31.055 29.700 0.028 0.000 1.035 323 E HN 0.702 nan 8.360 nan 0.000 0.408 324 T N -0.490 114.092 114.554 0.047 0.000 2.978 324 T HA 0.151 3.991 4.350 -0.850 0.000 0.262 324 T C 1.398 176.125 174.700 0.045 0.000 1.063 324 T CA 0.531 62.661 62.100 0.051 0.000 1.140 324 T CB 0.131 69.038 68.868 0.065 0.000 0.886 324 T HN 0.750 nan 8.240 nan 0.000 0.470 325 G N 0.067 108.892 108.800 0.042 0.000 2.231 325 G HA2 -0.176 3.273 3.960 -0.850 0.000 0.206 325 G HA3 -0.176 3.273 3.960 -0.850 0.000 0.206 325 G C 0.265 175.190 174.900 0.042 0.000 0.996 325 G CA -0.250 44.875 45.100 0.042 0.000 0.645 325 G HN 0.739 nan 8.290 nan 0.000 0.498 326 C N 1.245 120.569 119.300 0.041 0.000 2.345 326 C HA 0.980 4.930 4.460 -0.850 0.000 0.369 326 C C 0.958 175.965 174.990 0.028 0.000 1.273 326 C CA 0.569 59.608 59.018 0.036 0.000 2.310 326 C CB 1.090 28.851 27.740 0.035 0.000 2.219 326 C HN 1.039 nan 8.230 nan 0.000 0.587 327 T N -2.543 112.023 114.554 0.021 0.000 2.778 327 T HA 0.355 4.194 4.350 -0.850 0.000 0.293 327 T C 0.267 174.942 174.700 -0.041 0.000 1.144 327 T CA -0.537 61.563 62.100 0.001 0.000 1.010 327 T CB 1.036 69.921 68.868 0.028 0.000 1.325 327 T HN 0.639 nan 8.240 nan 0.000 0.515 328 E N -0.426 119.696 120.200 -0.128 0.000 2.268 328 E HA -0.115 3.724 4.350 -0.850 0.000 0.195 328 E C 1.312 177.747 176.600 -0.275 0.000 0.995 328 E CA 0.876 57.138 56.400 -0.230 0.000 0.836 328 E CB -0.103 29.391 29.700 -0.344 0.000 0.763 328 E HN 0.525 nan 8.360 nan 0.000 0.491 329 H N -1.049 118.028 119.070 0.012 0.000 2.639 329 H HA 0.314 4.360 4.556 -0.851 0.000 0.267 329 H C 0.499 175.832 175.328 0.010 0.000 0.958 329 H CA 0.302 56.355 56.048 0.010 0.000 1.221 329 H CB 1.165 30.933 29.762 0.010 0.000 1.446 329 H HN 0.076 nan 8.280 nan 0.000 0.512 330 I N 0.523 121.156 120.570 0.106 0.000 2.692 330 I HA 0.187 3.847 4.170 -0.850 0.000 0.293 330 I C -1.118 175.026 176.117 0.045 0.000 1.200 330 I CA -0.765 60.577 61.300 0.071 0.000 1.036 330 I CB 2.175 40.218 38.000 0.072 0.000 1.258 330 I HN 0.018 nan 8.210 nan 0.000 0.421 331 C N 7.796 127.117 119.300 0.035 0.000 2.295 331 C HA 0.549 4.498 4.460 -0.850 0.000 0.331 331 C C 0.648 175.660 174.990 0.038 0.000 1.280 331 C CA -0.477 58.559 59.018 0.030 0.000 1.746 331 C CB 0.348 28.098 27.740 0.017 0.000 2.328 331 C HN 0.843 nan 8.230 nan 0.000 0.521 332 M N 5.101 124.728 119.600 0.045 0.000 2.771 332 M HA 0.211 4.181 4.480 -0.850 0.000 0.341 332 M C 1.719 178.060 176.300 0.068 0.000 1.226 332 M CA -0.036 55.297 55.300 0.054 0.000 0.955 332 M CB 0.245 32.877 32.600 0.053 0.000 1.318 332 M HN 0.984 nan 8.290 nan 0.000 0.514 333 G N 0.988 109.828 108.800 0.067 0.000 2.479 333 G HA2 -0.190 3.260 3.960 -0.850 0.000 0.220 333 G HA3 -0.190 3.260 3.960 -0.850 0.000 0.220 333 G C 1.376 176.353 174.900 0.128 0.000 1.115 333 G CA 1.347 46.500 45.100 0.089 0.000 0.757 333 G HN 0.585 nan 8.290 nan 0.000 0.560 334 S N -0.341 115.428 115.700 0.116 0.000 2.557 334 S HA 0.373 4.332 4.470 -0.850 0.000 0.223 334 S C 0.556 175.242 174.600 0.143 0.000 0.969 334 S CA -0.637 57.649 58.200 0.143 0.000 0.927 334 S CB 0.157 63.422 63.200 0.108 0.000 0.806 334 S HN 0.002 nan 8.310 nan 0.000 0.489 335 I N 2.462 123.107 120.570 0.126 0.000 2.416 335 I HA 0.244 3.904 4.170 -0.850 0.000 0.288 335 I C 1.439 177.648 176.117 0.152 0.000 1.051 335 I CA -0.220 61.148 61.300 0.114 0.000 1.375 335 I CB 0.598 38.648 38.000 0.084 0.000 1.407 335 I HN 0.286 nan 8.210 nan 0.000 0.516 336 M N 7.019 126.713 119.600 0.156 0.000 2.117 336 M HA -0.048 3.921 4.480 -0.850 0.000 0.262 336 M C 0.394 176.768 176.300 0.124 0.000 1.065 336 M CA 2.119 57.537 55.300 0.196 0.000 1.114 336 M CB 0.086 32.770 32.600 0.140 0.000 1.361 336 M HN 0.479 nan 8.290 nan 0.000 0.408 337 L N 0.205 121.469 121.223 0.068 0.000 2.480 337 L HA 0.409 4.239 4.340 -0.850 0.000 0.253 337 L C -2.070 174.839 176.870 0.064 0.000 1.324 337 L CA -1.795 53.079 54.840 0.056 0.000 0.916 337 L CB 0.047 42.088 42.059 -0.031 0.000 1.160 337 L HN 0.052 nan 8.230 nan 0.000 0.503 351 K N 0.803 121.231 120.400 0.046 0.000 2.209 351 K HA -0.104 3.706 4.320 -0.850 0.000 0.204 351 K C 1.132 177.777 176.600 0.075 0.000 1.048 351 K CA 1.317 57.641 56.287 0.061 0.000 0.940 351 K CB 0.081 32.603 32.500 0.038 0.000 0.729 351 K HN 0.525 nan 8.250 nan 0.000 0.451 352 D N 0.879 121.314 120.400 0.058 0.000 2.224 352 D HA -0.118 4.012 4.640 -0.850 0.000 0.205 352 D C 1.772 178.117 176.300 0.076 0.000 0.965 352 D CA 1.081 55.119 54.000 0.064 0.000 0.852 352 D CB 0.136 40.961 40.800 0.041 0.000 0.947 352 D HN 0.375 nan 8.370 nan 0.000 0.494 353 Q N -0.066 119.773 119.800 0.064 0.000 2.163 353 Q HA -0.001 3.829 4.340 -0.850 0.000 0.198 353 Q C 2.095 178.136 176.000 0.068 0.000 0.954 353 Q CA 0.158 55.994 55.803 0.056 0.000 0.851 353 Q CB 0.140 28.902 28.738 0.040 0.000 0.928 353 Q HN 0.096 nan 8.270 nan 0.000 0.459 354 L N 0.170 121.448 121.223 0.092 0.000 2.027 354 L HA -0.113 3.716 4.340 -0.850 0.000 0.206 354 L C 2.006 178.946 176.870 0.117 0.000 1.074 354 L CA 1.634 56.544 54.840 0.116 0.000 0.745 354 L CB -0.638 41.509 42.059 0.148 0.000 0.898 354 L HN 0.129 nan 8.230 nan 0.000 0.433 355 F N 1.786 121.736 119.950 0.001 0.000 2.126 355 F HA -0.086 3.930 4.527 -0.851 0.000 0.299 355 F C -0.545 175.249 175.800 -0.010 0.000 1.096 355 F CA 1.597 59.576 58.000 -0.036 0.000 1.255 355 F CB -1.624 37.349 39.000 -0.044 0.000 0.997 355 F HN 0.201 nan 8.300 nan 0.000 0.479 356 P HA -0.184 nan 4.420 nan 0.000 0.218 356 P C 2.074 179.294 177.300 -0.133 0.000 1.149 356 P CA 1.671 64.695 63.100 -0.126 0.000 0.817 356 P CB -0.198 31.504 31.700 0.003 0.000 0.785 357 L N -0.434 120.751 121.223 -0.063 0.000 2.056 357 L HA -0.094 3.736 4.340 -0.850 0.000 0.207 357 L C 2.862 179.733 176.870 0.002 0.000 1.078 357 L CA 1.566 56.402 54.840 -0.007 0.000 0.749 357 L CB -1.243 40.835 42.059 0.032 0.000 0.901 357 L HN -0.066 nan 8.230 nan 0.000 0.433 358 A N 0.018 122.789 122.820 -0.081 0.000 1.902 358 A HA -0.244 3.566 4.320 -0.850 0.000 0.217 358 A C 2.400 179.885 177.584 -0.165 0.000 1.181 358 A CA 1.872 53.855 52.037 -0.089 0.000 0.623 358 A CB -0.431 18.339 19.000 -0.383 0.000 0.818 358 A HN 0.318 nan 8.150 nan 0.000 0.443 359 K N -0.170 119.960 120.400 -0.449 0.000 2.026 359 K HA -0.221 3.589 4.320 -0.850 0.000 0.208 359 K C 2.101 178.649 176.600 -0.087 0.000 1.048 359 K CA 1.713 57.772 56.287 -0.380 0.000 0.929 359 K CB -0.207 31.962 32.500 -0.552 0.000 0.713 359 K HN 0.637 nan 8.250 nan 0.000 0.439 360 E N -0.268 119.908 120.200 -0.040 0.000 2.038 360 E HA -0.242 3.598 4.350 -0.850 0.000 0.195 360 E C 1.921 178.592 176.600 0.118 0.000 1.000 360 E CA 1.458 57.886 56.400 0.046 0.000 0.803 360 E CB -0.264 29.465 29.700 0.048 0.000 0.750 360 E HN 0.346 nan 8.360 nan 0.000 0.448 361 F N 1.429 121.390 119.950 0.020 0.000 2.075 361 F HA -0.164 3.853 4.527 -0.849 0.000 0.297 361 F C 2.006 177.863 175.800 0.095 0.000 1.113 361 F CA 1.521 59.564 58.000 0.071 0.000 1.218 361 F CB -0.493 38.560 39.000 0.088 0.000 0.984 361 F HN 0.016 nan 8.300 nan 0.000 0.472 362 L N 0.014 121.176 121.223 -0.102 0.000 2.079 362 L HA -0.253 3.577 4.340 -0.850 0.000 0.210 362 L C 2.242 179.087 176.870 -0.041 0.000 1.081 362 L CA 1.543 56.323 54.840 -0.100 0.000 0.752 362 L CB -0.965 41.165 42.059 0.118 0.000 0.896 362 L HN 0.143 nan 8.230 nan 0.000 0.433 363 D N -0.021 120.407 120.400 0.048 0.000 2.104 363 D HA -0.235 3.895 4.640 -0.850 0.000 0.194 363 D C 2.263 178.615 176.300 0.087 0.000 0.994 363 D CA 1.656 55.761 54.000 0.175 0.000 0.830 363 D CB -0.234 40.783 40.800 0.363 0.000 0.959 363 D HN 0.575 nan 8.370 nan 0.000 0.452 364 Q N -0.434 119.341 119.800 -0.041 0.000 2.172 364 Q HA -0.195 3.635 4.340 -0.850 0.000 0.200 364 Q C 2.205 178.025 176.000 -0.300 0.000 0.964 364 Q CA 0.891 56.630 55.803 -0.107 0.000 0.855 364 Q CB -0.623 28.096 28.738 -0.031 0.000 0.918 364 Q HN 0.355 nan 8.270 nan 0.000 0.444 365 Y N 0.832 120.725 120.300 -0.680 0.000 2.133 365 Y HA -0.229 3.811 4.550 -0.849 0.000 0.287 365 Y C 1.528 176.970 175.900 -0.764 0.000 1.134 365 Y CA 1.492 58.917 58.100 -1.126 0.000 1.133 365 Y CB -0.532 37.157 38.460 -1.284 0.000 0.987 365 Y HN 0.066 nan 8.280 nan 0.000 0.502 366 Y N -0.663 119.234 120.300 -0.671 0.000 2.352 366 Y HA -0.167 3.873 4.550 -0.850 0.000 0.292 366 Y C 3.021 178.697 175.900 -0.373 0.000 1.136 366 Y CA 1.619 59.345 58.100 -0.624 0.000 1.227 366 Y CB -0.598 37.437 38.460 -0.707 0.000 0.991 366 Y HN 0.234 nan 8.280 nan 0.000 0.545 367 S N -0.657 114.969 115.700 -0.123 0.000 2.406 367 S HA -0.161 3.799 4.470 -0.850 0.000 0.228 367 S C 2.279 176.779 174.600 -0.166 0.000 1.020 367 S CA 1.305 59.462 58.200 -0.073 0.000 0.965 367 S CB -0.512 62.606 63.200 -0.136 0.000 0.798 367 S HN 0.562 nan 8.310 nan 0.000 0.488 368 S N 1.871 117.406 115.700 -0.276 0.000 2.428 368 S HA 0.023 3.983 4.470 -0.850 0.000 0.230 368 S C 1.650 176.109 174.600 -0.235 0.000 1.014 368 S CA 0.801 58.886 58.200 -0.192 0.000 0.957 368 S CB -0.869 62.263 63.200 -0.114 0.000 0.784 368 S HN 0.807 nan 8.310 nan 0.000 0.499 369 I N -2.094 118.223 120.570 -0.422 0.000 3.855 369 I HA 0.434 4.094 4.170 -0.850 0.000 0.327 369 I C -0.099 175.898 176.117 -0.200 0.000 1.359 369 I CA -0.593 60.493 61.300 -0.357 0.000 1.142 369 I CB -0.594 37.048 38.000 -0.597 0.000 1.041 369 I HN -0.004 nan 8.210 nan 0.000 0.403 370 K N 1.590 121.910 120.400 -0.133 0.000 3.096 370 K HA -0.138 3.672 4.320 -0.850 0.000 0.266 370 K C 0.041 176.637 176.600 -0.006 0.000 1.043 370 K CA 0.358 56.616 56.287 -0.049 0.000 0.758 370 K CB -0.943 31.534 32.500 -0.039 0.000 1.260 370 K HN 0.440 nan 8.250 nan 0.000 0.481 371 R N -0.004 120.508 120.500 0.021 0.000 2.642 371 R HA 0.153 3.983 4.340 -0.850 0.000 0.435 371 R C -0.393 175.993 176.300 0.144 0.000 1.046 371 R CA -0.424 55.733 56.100 0.095 0.000 1.103 371 R CB -0.004 30.388 30.300 0.153 0.000 1.425 371 R HN 0.156 nan 8.270 nan 0.000 0.586 372 F N 1.473 121.426 119.950 0.005 0.000 2.578 372 F HA 0.251 4.267 4.527 -0.851 0.000 0.376 372 F C 1.475 177.352 175.800 0.129 0.000 1.085 372 F CA 1.643 59.672 58.000 0.047 0.000 1.260 372 F CB 0.732 39.732 39.000 0.000 0.000 1.095 372 F HN 0.568 nan 8.300 nan 0.000 0.573 373 G N 3.457 112.044 108.800 -0.354 0.000 2.179 373 G HA2 -0.268 3.182 3.960 -0.850 0.000 0.257 373 G HA3 -0.268 3.182 3.960 -0.850 0.000 0.257 373 G C 0.148 174.954 174.900 -0.156 0.000 1.010 373 G CA 0.413 45.317 45.100 -0.327 0.000 0.736 373 G HN 1.134 nan 8.290 nan 0.000 0.513 374 S N -1.396 114.249 115.700 -0.093 0.000 2.707 374 S HA 0.706 4.666 4.470 -0.850 0.000 0.276 374 S C 1.345 175.877 174.600 -0.113 0.000 1.179 374 S CA 0.337 58.499 58.200 -0.064 0.000 0.992 374 S CB 1.921 65.121 63.200 -0.000 0.000 1.030 374 S HN 0.318 nan 8.310 nan 0.000 0.554 375 K N 1.073 121.426 120.400 -0.077 0.000 2.032 375 K HA -0.031 3.779 4.320 -0.850 0.000 0.209 375 K C 2.242 178.785 176.600 -0.095 0.000 1.048 375 K CA 1.977 58.213 56.287 -0.084 0.000 0.927 375 K CB -1.301 31.171 32.500 -0.047 0.000 0.712 375 K HN 0.767 nan 8.250 nan 0.000 0.441 376 A N 0.048 122.837 122.820 -0.051 0.000 1.917 376 A HA -0.270 3.539 4.320 -0.850 0.000 0.219 376 A C 2.273 179.729 177.584 -0.214 0.000 1.182 376 A CA 2.140 54.165 52.037 -0.021 0.000 0.633 376 A CB -1.074 18.000 19.000 0.124 0.000 0.819 376 A HN 0.708 nan 8.150 nan 0.000 0.448 377 H N -1.438 117.261 119.070 -0.617 0.000 2.293 377 H HA -0.131 3.915 4.556 -0.850 0.000 0.300 377 H C 2.098 177.058 175.328 -0.614 0.000 1.082 377 H CA 1.505 56.849 56.048 -1.174 0.000 1.308 377 H CB -0.078 29.117 29.762 -0.946 0.000 1.375 377 H HN 0.338 nan 8.280 nan 0.000 0.495 378 M N 1.045 120.389 119.600 -0.426 0.000 2.080 378 M HA -0.164 3.806 4.480 -0.850 0.000 0.260 378 M C 1.752 177.931 176.300 -0.202 0.000 1.068 378 M CA 1.169 56.253 55.300 -0.360 0.000 1.109 378 M CB -0.883 31.552 32.600 -0.276 0.000 1.342 378 M HN 0.364 nan 8.290 nan 0.000 0.405 379 D N -0.088 120.224 120.400 -0.146 0.000 2.087 379 D HA -0.190 3.940 4.640 -0.850 0.000 0.192 379 D C 2.081 178.356 176.300 -0.043 0.000 0.993 379 D CA 1.446 55.402 54.000 -0.074 0.000 0.828 379 D CB -0.418 40.358 40.800 -0.040 0.000 0.968 379 D HN 0.167 nan 8.370 nan 0.000 0.448 380 R N 0.806 121.285 120.500 -0.034 0.000 2.083 380 R HA -0.123 3.707 4.340 -0.850 0.000 0.237 380 R C 2.212 178.535 176.300 0.040 0.000 1.137 380 R CA 0.889 57.016 56.100 0.044 0.000 0.951 380 R CB -1.123 29.261 30.300 0.139 0.000 0.851 380 R HN 0.175 nan 8.270 nan 0.000 0.434 381 L N 0.794 122.013 121.223 -0.006 0.000 2.081 381 L HA -0.140 3.690 4.340 -0.850 0.000 0.212 381 L C 2.026 178.961 176.870 0.108 0.000 1.080 381 L CA 2.284 57.151 54.840 0.045 0.000 0.754 381 L CB -0.739 41.282 42.059 -0.064 0.000 0.893 381 L HN 0.343 nan 8.230 nan 0.000 0.433 382 E N -0.454 119.753 120.200 0.010 0.000 2.158 382 E HA -0.209 3.630 4.350 -0.850 0.000 0.191 382 E C 2.122 178.710 176.600 -0.019 0.000 0.982 382 E CA 1.259 57.645 56.400 -0.023 0.000 0.823 382 E CB -0.156 29.509 29.700 -0.059 0.000 0.766 382 E HN 0.632 nan 8.360 nan 0.000 0.468 383 E N -0.333 119.871 120.200 0.006 0.000 2.051 383 E HA -0.158 3.682 4.350 -0.850 0.000 0.192 383 E C 1.921 178.539 176.600 0.031 0.000 0.991 383 E CA 1.599 58.011 56.400 0.019 0.000 0.799 383 E CB 0.044 29.768 29.700 0.041 0.000 0.748 383 E HN 0.184 nan 8.360 nan 0.000 0.449 384 V N 2.160 122.102 119.914 0.047 0.000 2.343 384 V HA -0.261 3.349 4.120 -0.850 0.000 0.247 384 V C 2.500 178.606 176.094 0.020 0.000 1.051 384 V CA 1.877 64.182 62.300 0.009 0.000 1.036 384 V CB -0.842 30.906 31.823 -0.125 0.000 0.654 384 V HN 0.407 nan 8.190 nan 0.000 0.451 385 N N 0.518 119.247 118.700 0.048 0.000 2.069 385 N HA -0.207 4.022 4.740 -0.850 0.000 0.191 385 N C 1.874 177.263 175.510 -0.202 0.000 1.031 385 N CA 1.536 54.429 53.050 -0.262 0.000 0.852 385 N CB -0.142 37.988 38.487 -0.595 0.000 1.018 385 N HN 0.281 nan 8.380 nan 0.000 0.423 386 K N 1.178 121.506 120.400 -0.121 0.000 2.097 386 K HA -0.095 3.714 4.320 -0.850 0.000 0.205 386 K C 1.902 178.482 176.600 -0.034 0.000 1.050 386 K CA 0.651 56.889 56.287 -0.082 0.000 0.938 386 K CB -0.368 32.099 32.500 -0.056 0.000 0.718 386 K HN 0.462 nan 8.250 nan 0.000 0.442 387 E N 0.535 120.737 120.200 0.004 0.000 2.110 387 E HA -0.115 3.725 4.350 -0.850 0.000 0.193 387 E C 2.026 178.663 176.600 0.061 0.000 0.988 387 E CA 0.757 57.187 56.400 0.049 0.000 0.804 387 E CB 0.038 29.799 29.700 0.102 0.000 0.745 387 E HN 0.208 nan 8.360 nan 0.000 0.458 388 I N 0.680 121.283 120.570 0.056 0.000 2.202 388 I HA -0.211 3.449 4.170 -0.850 0.000 0.242 388 I C 2.466 178.598 176.117 0.025 0.000 1.091 388 I CA 1.130 62.475 61.300 0.075 0.000 1.368 388 I CB -0.221 37.834 38.000 0.092 0.000 1.058 388 I HN 0.101 nan 8.210 nan 0.000 0.410 389 E N 0.493 120.676 120.200 -0.028 0.000 2.333 389 E HA -0.205 3.635 4.350 -0.850 0.000 0.198 389 E C 2.066 178.654 176.600 -0.019 0.000 1.007 389 E CA 1.363 57.738 56.400 -0.041 0.000 0.845 389 E CB -0.025 29.624 29.700 -0.085 0.000 0.766 389 E HN 0.297 nan 8.360 nan 0.000 0.507 390 S N -1.928 113.768 115.700 -0.006 0.000 2.502 390 S HA 0.011 3.970 4.470 -0.850 0.000 0.228 390 S C 1.649 176.257 174.600 0.013 0.000 1.061 390 S CA 0.902 59.102 58.200 0.001 0.000 0.935 390 S CB -0.057 63.143 63.200 0.001 0.000 0.809 390 S HN 0.447 nan 8.310 nan 0.000 0.510 391 T N -1.052 113.519 114.554 0.028 0.000 3.044 391 T HA 0.256 4.096 4.350 -0.850 0.000 0.260 391 T C 0.919 175.640 174.700 0.036 0.000 1.019 391 T CA 1.069 63.188 62.100 0.031 0.000 0.921 391 T CB -0.031 68.862 68.868 0.043 0.000 1.053 391 T HN 1.027 nan 8.240 nan 0.000 0.533 392 S N -1.088 114.637 115.700 0.042 0.000 3.127 392 S HA -0.211 3.749 4.470 -0.850 0.000 0.281 392 S C 0.304 174.949 174.600 0.075 0.000 1.293 392 S CA 1.547 59.775 58.200 0.047 0.000 1.156 392 S CB -2.670 60.546 63.200 0.027 0.000 1.389 392 S HN 1.231 nan 8.310 nan 0.000 0.672 393 T N -0.558 114.060 114.554 0.108 0.000 2.661 393 T HA 0.627 4.467 4.350 -0.850 0.000 0.305 393 T C -1.683 173.181 174.700 0.273 0.000 1.535 393 T CA -0.005 62.194 62.100 0.165 0.000 1.000 393 T CB 0.943 69.834 68.868 0.038 0.000 1.811 393 T HN 1.543 nan 8.240 nan 0.000 0.471 394 Y N -0.702 119.608 120.300 0.016 0.000 2.764 394 Y HA 0.819 4.860 4.550 -0.848 0.000 0.331 394 Y C -1.712 174.204 175.900 0.027 0.000 1.280 394 Y CA -1.235 56.885 58.100 0.034 0.000 1.065 394 Y CB 0.975 39.475 38.460 0.067 0.000 1.319 394 Y HN 0.427 nan 8.280 nan 0.000 0.453 395 Q N 2.104 121.923 119.800 0.031 0.000 2.340 395 Q HA 0.488 4.318 4.340 -0.850 0.000 0.268 395 Q C -1.152 174.872 176.000 0.041 0.000 1.031 395 Q CA -0.778 54.989 55.803 -0.059 0.000 0.804 395 Q CB 3.007 31.754 28.738 0.017 0.000 1.286 395 Q HN 0.767 nan 8.270 nan 0.000 0.448 396 L N 2.138 123.349 121.223 -0.021 0.000 2.371 396 L HA 0.274 4.104 4.340 -0.850 0.000 0.272 396 L C 0.711 177.612 176.870 0.051 0.000 1.124 396 L CA -0.589 54.296 54.840 0.074 0.000 0.816 396 L CB 0.343 42.428 42.059 0.044 0.000 1.129 396 L HN 0.184 nan 8.230 nan 0.000 0.448 397 K N 1.726 122.155 120.400 0.050 0.000 2.258 397 K HA 0.040 3.850 4.320 -0.850 0.000 0.264 397 K C 0.583 177.170 176.600 -0.022 0.000 1.007 397 K CA -0.296 55.999 56.287 0.013 0.000 0.941 397 K CB 0.654 33.152 32.500 -0.002 0.000 0.966 397 K HN 0.478 nan 8.250 nan 0.000 0.480 398 D N 0.932 121.320 120.400 -0.019 0.000 2.133 398 D HA -0.177 3.953 4.640 -0.850 0.000 0.195 398 D C 1.652 177.932 176.300 -0.034 0.000 0.997 398 D CA 2.196 56.176 54.000 -0.033 0.000 0.840 398 D CB -0.264 40.522 40.800 -0.023 0.000 0.947 398 D HN 0.734 nan 8.370 nan 0.000 0.452 399 T N -0.568 113.967 114.554 -0.033 0.000 2.759 399 T HA -0.177 3.663 4.350 -0.850 0.000 0.269 399 T C 1.798 176.444 174.700 -0.091 0.000 1.042 399 T CA 1.275 63.363 62.100 -0.019 0.000 1.140 399 T CB -0.381 68.495 68.868 0.013 0.000 0.864 399 T HN 0.271 nan 8.240 nan 0.000 0.455 400 E N 0.818 120.873 120.200 -0.241 0.000 2.107 400 E HA 0.058 3.897 4.350 -0.850 0.000 0.191 400 E C 2.126 178.797 176.600 0.118 0.000 0.982 400 E CA 0.738 56.987 56.400 -0.250 0.000 0.809 400 E CB -0.282 29.310 29.700 -0.179 0.000 0.756 400 E HN 0.320 nan 8.360 nan 0.000 0.459 401 L N 1.231 122.461 121.223 0.012 0.000 2.046 401 L HA -0.151 3.679 4.340 -0.850 0.000 0.208 401 L C 2.053 178.904 176.870 -0.031 0.000 1.077 401 L CA 1.532 56.334 54.840 -0.064 0.000 0.747 401 L CB -0.158 41.818 42.059 -0.140 0.000 0.896 401 L HN 0.103 nan 8.230 nan 0.000 0.432 402 I N -1.757 118.824 120.570 0.017 0.000 2.252 402 I HA -0.326 3.334 4.170 -0.850 0.000 0.245 402 I C 2.388 178.608 176.117 0.171 0.000 1.102 402 I CA 1.602 62.929 61.300 0.045 0.000 1.385 402 I CB -0.482 37.541 38.000 0.038 0.000 1.064 402 I HN 0.351 nan 8.210 nan 0.000 0.414 403 Y N 1.733 122.123 120.300 0.150 0.000 2.181 403 Y HA -0.186 3.854 4.550 -0.851 0.000 0.288 403 Y C 2.359 178.488 175.900 0.382 0.000 1.146 403 Y CA 1.691 59.979 58.100 0.313 0.000 1.164 403 Y CB -0.643 38.007 38.460 0.316 0.000 0.982 403 Y HN 0.072 nan 8.280 nan 0.000 0.515 404 G N -0.237 108.788 108.800 0.374 0.000 2.402 404 G HA2 -0.212 3.238 3.960 -0.850 0.000 0.216 404 G HA3 -0.212 3.238 3.960 -0.850 0.000 0.216 404 G C 1.785 176.667 174.900 -0.029 0.000 1.162 404 G CA 0.810 46.010 45.100 0.167 0.000 0.777 404 G HN 0.596 nan 8.290 nan 0.000 0.539 405 A N 0.895 123.686 122.820 -0.048 0.000 1.898 405 A HA 0.032 3.842 4.320 -0.850 0.000 0.216 405 A C 2.299 179.920 177.584 0.060 0.000 1.181 405 A CA 1.863 53.854 52.037 -0.076 0.000 0.620 405 A CB -0.317 18.641 19.000 -0.069 0.000 0.819 405 A HN 0.360 nan 8.150 nan 0.000 0.442 406 K N -1.057 119.418 120.400 0.125 0.000 2.057 406 K HA -0.131 3.679 4.320 -0.850 0.000 0.207 406 K C 1.919 178.589 176.600 0.117 0.000 1.049 406 K CA 1.410 57.840 56.287 0.239 0.000 0.931 406 K CB -0.330 32.319 32.500 0.248 0.000 0.714 406 K HN 0.623 nan 8.250 nan 0.000 0.440 407 H N -0.172 118.854 119.070 -0.074 0.000 2.462 407 H HA 0.047 4.092 4.556 -0.851 0.000 0.292 407 H C 2.043 177.270 175.328 -0.167 0.000 1.049 407 H CA 0.998 56.896 56.048 -0.250 0.000 1.334 407 H CB 0.217 29.723 29.762 -0.427 0.000 1.404 407 H HN 0.238 nan 8.280 nan 0.000 0.544 408 A N 1.095 123.868 122.820 -0.077 0.000 1.933 408 A HA -0.184 3.626 4.320 -0.850 0.000 0.218 408 A C 2.198 179.832 177.584 0.082 0.000 1.175 408 A CA 1.176 53.074 52.037 -0.231 0.000 0.628 408 A CB -0.780 17.748 19.000 -0.787 0.000 0.814 408 A HN 0.498 nan 8.150 nan 0.000 0.444 409 W N 0.895 122.215 121.300 0.034 0.000 2.379 409 W HA -0.078 4.074 4.660 -0.847 0.000 0.307 409 W C 2.296 178.775 176.519 -0.067 0.000 1.200 409 W CA 1.389 58.775 57.345 0.069 0.000 1.297 409 W CB -0.724 28.751 29.460 0.025 0.000 1.140 409 W HN 0.344 nan 8.180 nan 0.000 0.507 410 R N 0.312 120.758 120.500 -0.090 0.000 2.139 410 R HA -0.191 3.639 4.340 -0.850 0.000 0.243 410 R C 1.321 177.468 176.300 -0.256 0.000 1.145 410 R CA 1.803 57.620 56.100 -0.472 0.000 0.976 410 R CB -0.473 29.188 30.300 -1.065 0.000 0.866 410 R HN 0.112 nan 8.270 nan 0.000 0.449 411 N N -0.015 118.603 118.700 -0.136 0.000 2.336 411 N HA 0.042 4.272 4.740 -0.850 0.000 0.189 411 N C -0.536 174.946 175.510 -0.046 0.000 1.113 411 N CA 0.439 53.431 53.050 -0.097 0.000 0.858 411 N CB 0.837 39.276 38.487 -0.080 0.000 0.970 411 N HN 0.127 nan 8.380 nan 0.000 0.471 412 A N 1.107 123.948 122.820 0.036 0.000 2.655 412 A HA 0.175 3.985 4.320 -0.850 0.000 0.297 412 A C 1.455 179.029 177.584 -0.016 0.000 1.461 412 A CA -0.253 51.806 52.037 0.036 0.000 1.146 412 A CB -0.256 18.816 19.000 0.121 0.000 1.108 412 A HN 0.269 nan 8.150 nan 0.000 0.550 413 S N 2.619 118.270 115.700 -0.081 0.000 2.440 413 S HA -0.188 3.771 4.470 -0.850 0.000 0.238 413 S C 1.451 176.001 174.600 -0.084 0.000 1.010 413 S CA 1.299 59.449 58.200 -0.084 0.000 0.972 413 S CB -0.227 62.891 63.200 -0.137 0.000 0.774 413 S HN 0.756 nan 8.310 nan 0.000 0.501 414 R N -0.466 119.950 120.500 -0.140 0.000 2.317 414 R HA 0.280 4.109 4.340 -0.850 0.000 0.208 414 R C 0.087 176.380 176.300 -0.011 0.000 0.914 414 R CA -0.030 55.997 56.100 -0.123 0.000 1.060 414 R CB -0.068 29.959 30.300 -0.454 0.000 1.015 414 R HN 0.425 nan 8.270 nan 0.000 0.498 415 C N 0.536 119.819 119.300 -0.028 0.000 2.285 415 C HA 0.231 4.180 4.460 -0.850 0.000 0.335 415 C C 1.852 176.785 174.990 -0.096 0.000 1.267 415 C CA -0.662 58.362 59.018 0.010 0.000 1.762 415 C CB 0.737 28.550 27.740 0.121 0.000 2.365 415 C HN 0.277 nan 8.230 nan 0.000 0.527 416 V N 5.943 125.766 119.914 -0.150 0.000 3.541 416 V HA 0.223 3.833 4.120 -0.850 0.000 0.267 416 V C 1.714 177.813 176.094 0.009 0.000 1.213 416 V CA 2.010 64.127 62.300 -0.306 0.000 1.149 416 V CB -0.108 31.560 31.823 -0.259 0.000 0.822 416 V HN 1.075 nan 8.190 nan 0.000 0.462 417 G N -0.578 108.259 108.800 0.061 0.000 3.448 417 G HA2 0.065 3.515 3.960 -0.850 0.000 0.261 417 G HA3 0.065 3.515 3.960 -0.850 0.000 0.261 417 G C 1.204 176.108 174.900 0.007 0.000 1.173 417 G CA -0.340 44.808 45.100 0.079 0.000 0.835 417 G HN 0.437 nan 8.290 nan 0.000 0.534 418 R N -0.137 120.303 120.500 -0.099 0.000 2.341 418 R HA 0.105 3.935 4.340 -0.850 0.000 0.213 418 R C 1.992 177.773 176.300 -0.865 0.000 1.082 418 R CA 0.202 55.956 56.100 -0.578 0.000 1.017 418 R CB -0.156 29.886 30.300 -0.430 0.000 0.860 418 R HN 0.448 nan 8.270 nan 0.000 0.473 419 I N 0.970 121.177 120.570 -0.605 0.000 2.700 419 I HA -0.235 3.425 4.170 -0.850 0.000 0.261 419 I C 1.115 177.075 176.117 -0.260 0.000 1.219 419 I CA 1.222 62.302 61.300 -0.367 0.000 1.463 419 I CB 0.162 38.136 38.000 -0.044 0.000 1.092 419 I HN 0.208 nan 8.210 nan 0.000 0.452 420 Q N 0.436 120.013 119.800 -0.371 0.000 2.360 420 Q HA -0.085 3.745 4.340 -0.850 0.000 0.202 420 Q C 1.614 177.125 176.000 -0.816 0.000 0.915 420 Q CA 0.300 55.881 55.803 -0.370 0.000 0.943 420 Q CB -0.200 28.484 28.738 -0.090 0.000 1.064 420 Q HN 0.776 nan 8.270 nan 0.000 0.511 421 W N 1.483 122.000 121.300 -1.305 0.000 2.305 421 W HA -0.257 3.893 4.660 -0.852 0.000 0.308 421 W C 1.345 177.533 176.519 -0.552 0.000 1.226 421 W CA 1.707 58.199 57.345 -1.423 0.000 1.253 421 W CB -1.340 27.473 29.460 -1.078 0.000 1.146 421 W HN 0.178 nan 8.180 nan 0.000 0.507 422 S N 0.911 115.683 115.700 -1.546 0.000 2.515 422 S HA -0.060 3.900 4.470 -0.850 0.000 0.231 422 S C 1.419 175.703 174.600 -0.525 0.000 0.987 422 S CA 1.016 58.437 58.200 -1.299 0.000 0.936 422 S CB -0.439 61.904 63.200 -1.428 0.000 0.766 422 S HN 0.347 nan 8.310 nan 0.000 0.528 423 K N 0.675 120.886 120.400 -0.316 0.000 2.417 423 K HA 0.332 4.142 4.320 -0.850 0.000 0.196 423 K C -0.051 176.572 176.600 0.038 0.000 1.023 423 K CA -0.318 55.911 56.287 -0.095 0.000 1.122 423 K CB -0.074 32.414 32.500 -0.020 0.000 0.850 423 K HN 0.293 nan 8.250 nan 0.000 0.521 424 L N 2.105 123.392 121.223 0.107 0.000 2.534 424 L HA -0.022 3.808 4.340 -0.850 0.000 0.271 424 L C -0.138 176.716 176.870 -0.026 0.000 1.178 424 L CA 0.375 55.299 54.840 0.140 0.000 0.907 424 L CB 0.336 42.548 42.059 0.256 0.000 1.164 424 L HN 0.057 nan 8.230 nan 0.000 0.482 425 Q N 3.940 123.684 119.800 -0.094 0.000 2.294 425 Q HA 0.437 4.267 4.340 -0.850 0.000 0.257 425 Q C -1.387 174.311 176.000 -0.504 0.000 0.955 425 Q CA -0.243 55.363 55.803 -0.327 0.000 0.936 425 Q CB 1.083 29.593 28.738 -0.380 0.000 1.188 425 Q HN 0.533 nan 8.270 nan 0.000 0.420 426 V N 5.846 125.463 119.914 -0.495 0.000 2.370 426 V HA 0.427 4.037 4.120 -0.850 0.000 0.283 426 V C -0.700 175.068 176.094 -0.544 0.000 1.023 426 V CA -0.569 61.485 62.300 -0.410 0.000 0.857 426 V CB 0.564 32.255 31.823 -0.220 0.000 0.985 426 V HN 0.649 nan 8.190 nan 0.000 0.443 427 F N 2.573 122.407 119.950 -0.194 0.000 2.361 427 F HA 0.364 4.385 4.527 -0.843 0.000 0.364 427 F C 0.509 176.151 175.800 -0.264 0.000 1.120 427 F CA -1.043 56.836 58.000 -0.202 0.000 1.102 427 F CB 1.048 39.943 39.000 -0.175 0.000 1.183 427 F HN 0.435 nan 8.300 nan 0.000 0.476 428 D N 3.269 123.637 120.400 -0.053 0.000 2.344 428 D HA 0.316 4.446 4.640 -0.850 0.000 0.253 428 D C 0.288 176.423 176.300 -0.274 0.000 1.255 428 D CA 0.224 54.123 54.000 -0.168 0.000 0.894 428 D CB 1.094 41.833 40.800 -0.101 0.000 1.067 428 D HN 0.621 nan 8.370 nan 0.000 0.492 429 A N 4.616 127.105 122.820 -0.552 0.000 2.574 429 A HA 0.137 3.947 4.320 -0.850 0.000 0.283 429 A C 1.671 178.958 177.584 -0.496 0.000 1.270 429 A CA -0.363 51.098 52.037 -0.961 0.000 0.945 429 A CB 0.043 18.037 19.000 -1.677 0.000 1.127 429 A HN 0.540 nan 8.150 nan 0.000 0.522 430 R N 0.765 121.095 120.500 -0.282 0.000 2.285 430 R HA -0.095 3.735 4.340 -0.850 0.000 0.213 430 R C 0.647 176.894 176.300 -0.087 0.000 1.068 430 R CA 1.245 57.251 56.100 -0.158 0.000 1.004 430 R CB 0.018 30.269 30.300 -0.082 0.000 0.873 430 R HN 0.683 nan 8.270 nan 0.000 0.467 431 D N -0.701 119.676 120.400 -0.038 0.000 2.340 431 D HA -0.046 4.084 4.640 -0.850 0.000 0.217 431 D C 0.319 176.695 176.300 0.127 0.000 1.081 431 D CA -0.268 53.765 54.000 0.056 0.000 0.842 431 D CB -0.495 40.360 40.800 0.092 0.000 0.934 431 D HN -0.008 nan 8.370 nan 0.000 0.511 432 C N 1.219 120.587 119.300 0.114 0.000 2.652 432 C HA 0.448 4.397 4.460 -0.850 0.000 0.412 432 C C 1.832 177.002 174.990 0.301 0.000 1.294 432 C CA 0.827 60.001 59.018 0.260 0.000 2.127 432 C CB 0.290 28.216 27.740 0.310 0.000 2.691 432 C HN 0.575 nan 8.230 nan 0.000 0.615 433 T N -0.398 114.372 114.554 0.359 0.000 3.029 433 T HA 0.245 4.085 4.350 -0.850 0.000 0.256 433 T C 0.263 175.124 174.700 0.267 0.000 0.914 433 T CA 0.619 62.937 62.100 0.364 0.000 0.880 433 T CB -0.212 68.792 68.868 0.227 0.000 1.246 433 T HN 0.885 nan 8.240 nan 0.000 0.523 434 T N -1.411 113.289 114.554 0.243 0.000 2.887 434 T HA 0.822 4.662 4.350 -0.850 0.000 0.292 434 T C 1.421 176.222 174.700 0.168 0.000 1.087 434 T CA -0.192 62.008 62.100 0.168 0.000 1.009 434 T CB 1.515 70.486 68.868 0.171 0.000 1.203 434 T HN 0.138 nan 8.240 nan 0.000 0.518 435 A N -0.020 122.892 122.820 0.154 0.000 1.969 435 A HA -0.019 3.791 4.320 -0.850 0.000 0.218 435 A C 1.962 179.573 177.584 0.045 0.000 1.169 435 A CA 1.625 53.738 52.037 0.126 0.000 0.635 435 A CB -1.363 17.773 19.000 0.227 0.000 0.810 435 A HN 0.980 nan 8.150 nan 0.000 0.445 436 H N -0.662 118.484 119.070 0.127 0.000 2.423 436 H HA 0.036 5.231 4.556 1.065 0.000 0.297 436 H C 2.344 177.696 175.328 0.039 0.000 1.075 436 H CA 1.242 57.321 56.048 0.051 0.000 1.342 436 H CB -0.318 29.539 29.762 0.159 0.000 1.395 436 H HN 0.468 nan 8.280 nan 0.000 0.530 437 G N 0.081 109.010 108.800 0.216 0.000 2.421 437 G HA2 -0.255 3.194 3.960 -0.850 0.000 0.216 437 G HA3 -0.255 3.194 3.960 -0.850 0.000 0.216 437 G C 1.628 176.689 174.900 0.270 0.000 1.171 437 G CA 0.935 46.169 45.100 0.223 0.000 0.775 437 G HN 0.289 nan 8.290 nan 0.000 0.543 438 M N -0.514 119.195 119.600 0.180 0.000 2.117 438 M HA 0.055 4.025 4.480 -0.850 0.000 0.262 438 M C 2.314 178.649 176.300 0.057 0.000 1.065 438 M CA 1.187 56.547 55.300 0.100 0.000 1.114 438 M CB -0.390 32.050 32.600 -0.267 0.000 1.361 438 M HN 0.293 nan 8.290 nan 0.000 0.408 439 F N 1.435 121.182 119.950 -0.337 0.000 2.126 439 F HA -0.289 3.846 4.527 -0.654 0.000 0.299 439 F C 2.114 177.789 175.800 -0.208 0.000 1.096 439 F CA 1.977 59.687 58.000 -0.484 0.000 1.255 439 F CB -0.290 38.006 39.000 -1.173 0.000 0.997 439 F HN 0.168 nan 8.300 nan 0.000 0.479 440 N N -0.365 118.214 118.700 -0.201 0.000 2.084 440 N HA -0.255 3.975 4.740 -0.850 0.000 0.190 440 N C 1.825 177.175 175.510 -0.266 0.000 1.030 440 N CA 2.077 54.967 53.050 -0.266 0.000 0.849 440 N CB -0.781 37.611 38.487 -0.158 0.000 1.012 440 N HN 0.490 nan 8.380 nan 0.000 0.423 441 Y N 0.345 120.597 120.300 -0.080 0.000 2.224 441 Y HA -0.046 3.990 4.550 -0.857 0.000 0.289 441 Y C 2.198 178.035 175.900 -0.105 0.000 1.146 441 Y CA 1.026 59.086 58.100 -0.066 0.000 1.182 441 Y CB -0.059 38.465 38.460 0.106 0.000 0.983 441 Y HN 0.119 nan 8.280 nan 0.000 0.524 442 I N -1.592 119.022 120.570 0.073 0.000 2.252 442 I HA -0.338 3.322 4.170 -0.850 0.000 0.245 442 I C 2.299 178.316 176.117 -0.166 0.000 1.102 442 I CA 0.836 62.112 61.300 -0.040 0.000 1.385 442 I CB -0.513 37.446 38.000 -0.069 0.000 1.064 442 I HN 0.305 nan 8.210 nan 0.000 0.414 443 C N 0.908 119.986 119.300 -0.370 0.000 2.413 443 C HA -0.161 3.789 4.460 -0.850 0.000 0.276 443 C C 2.628 177.505 174.990 -0.187 0.000 1.248 443 C CA 0.977 59.782 59.018 -0.355 0.000 1.742 443 C CB -1.442 25.969 27.740 -0.548 0.000 2.017 443 C HN 0.552 nan 8.230 nan 0.000 0.481 444 N N -0.198 118.379 118.700 -0.204 0.000 2.166 444 N HA -0.140 4.090 4.740 -0.850 0.000 0.186 444 N C 1.429 176.850 175.510 -0.149 0.000 1.019 444 N CA 1.511 54.442 53.050 -0.198 0.000 0.856 444 N CB -0.810 37.491 38.487 -0.309 0.000 0.993 444 N HN 0.777 nan 8.380 nan 0.000 0.426 445 H N 0.307 119.233 119.070 -0.241 0.000 2.293 445 H HA -0.011 4.035 4.556 -0.849 0.000 0.300 445 H C 1.834 177.190 175.328 0.046 0.000 1.082 445 H CA 1.693 57.677 56.048 -0.105 0.000 1.308 445 H CB 0.033 29.772 29.762 -0.038 0.000 1.375 445 H HN -0.100 nan 8.280 nan 0.000 0.495 446 V N 1.094 121.160 119.914 0.254 0.000 2.324 446 V HA -0.284 3.326 4.120 -0.850 0.000 0.250 446 V C 2.496 178.661 176.094 0.118 0.000 1.060 446 V CA 2.323 64.724 62.300 0.170 0.000 1.042 446 V CB -0.572 31.267 31.823 0.026 0.000 0.650 446 V HN 0.438 nan 8.190 nan 0.000 0.450 447 K N -1.054 119.387 120.400 0.067 0.000 2.057 447 K HA -0.212 3.598 4.320 -0.850 0.000 0.206 447 K C 2.265 178.910 176.600 0.075 0.000 1.050 447 K CA 1.643 57.959 56.287 0.047 0.000 0.935 447 K CB -0.300 32.208 32.500 0.013 0.000 0.715 447 K HN 0.513 nan 8.250 nan 0.000 0.439 448 Y N 0.865 121.169 120.300 0.006 0.000 2.114 448 Y HA -0.208 3.830 4.550 -0.852 0.000 0.284 448 Y C 2.017 177.961 175.900 0.073 0.000 1.143 448 Y CA 1.880 60.009 58.100 0.048 0.000 1.135 448 Y CB -0.515 38.002 38.460 0.096 0.000 0.980 448 Y HN 0.142 nan 8.280 nan 0.000 0.499 449 A N -0.820 122.068 122.820 0.114 0.000 1.933 449 A HA -0.156 3.653 4.320 -0.850 0.000 0.218 449 A C 2.202 179.802 177.584 0.027 0.000 1.175 449 A CA 2.167 54.239 52.037 0.058 0.000 0.628 449 A CB -1.306 17.809 19.000 0.191 0.000 0.814 449 A HN 0.530 nan 8.150 nan 0.000 0.444 450 T N -0.323 114.262 114.554 0.052 0.000 2.708 450 T HA -0.144 3.696 4.350 -0.850 0.000 0.266 450 T C 1.006 175.701 174.700 -0.008 0.000 1.037 450 T CA 1.085 63.214 62.100 0.048 0.000 1.146 450 T CB -0.578 68.322 68.868 0.054 0.000 0.865 450 T HN 0.748 nan 8.240 nan 0.000 0.435 451 N N 0.988 119.652 118.700 -0.060 0.000 2.705 451 N HA -0.263 3.966 4.740 -0.850 0.000 0.255 451 N C -0.441 175.038 175.510 -0.051 0.000 1.008 451 N CA 0.360 53.355 53.050 -0.092 0.000 0.742 451 N CB -0.639 37.754 38.487 -0.156 0.000 0.906 451 N HN 0.461 nan 8.380 nan 0.000 0.541 452 K N -2.233 118.150 120.400 -0.028 0.000 3.193 452 K HA -0.282 3.528 4.320 -0.850 0.000 0.294 452 K C 0.978 177.563 176.600 -0.024 0.000 1.185 452 K CA 1.036 57.310 56.287 -0.022 0.000 0.866 452 K CB -1.646 30.838 32.500 -0.027 0.000 1.227 452 K HN 0.880 nan 8.250 nan 0.000 0.467 453 G N 0.551 109.343 108.800 -0.014 0.000 2.284 453 G HA2 -0.281 3.169 3.960 -0.850 0.000 0.201 453 G HA3 -0.281 3.169 3.960 -0.850 0.000 0.201 453 G C -0.139 174.748 174.900 -0.021 0.000 0.998 453 G CA 0.080 45.174 45.100 -0.010 0.000 0.651 453 G HN 0.420 nan 8.290 nan 0.000 0.489 454 N N 1.478 120.151 118.700 -0.046 0.000 3.322 454 N HA 0.418 4.648 4.740 -0.850 0.000 0.290 454 N C 0.720 176.188 175.510 -0.069 0.000 1.297 454 N CA -0.522 52.480 53.050 -0.080 0.000 1.167 454 N CB -0.216 38.220 38.487 -0.085 0.000 1.434 454 N HN 0.338 nan 8.380 nan 0.000 0.526 455 L N 1.682 122.896 121.223 -0.016 0.000 2.605 455 L HA -0.078 3.752 4.340 -0.850 0.000 0.296 455 L C 0.542 177.500 176.870 0.147 0.000 1.255 455 L CA 0.846 55.743 54.840 0.096 0.000 0.879 455 L CB 0.071 42.286 42.059 0.260 0.000 1.124 455 L HN 0.379 nan 8.230 nan 0.000 0.507 456 R N 1.709 122.297 120.500 0.148 0.000 2.628 456 R HA 0.358 4.187 4.340 -0.850 0.000 0.288 456 R C -0.766 175.666 176.300 0.219 0.000 0.980 456 R CA -0.703 55.502 56.100 0.175 0.000 0.891 456 R CB 2.084 32.338 30.300 -0.076 0.000 1.188 456 R HN 0.547 nan 8.270 nan 0.000 0.450 457 S N 1.366 117.211 115.700 0.242 0.000 2.549 457 S HA 0.514 4.474 4.470 -0.850 0.000 0.283 457 S C -0.302 174.336 174.600 0.063 0.000 1.320 457 S CA -0.223 58.025 58.200 0.080 0.000 1.058 457 S CB 1.240 64.458 63.200 0.030 0.000 0.882 457 S HN 0.695 nan 8.310 nan 0.000 0.498 458 A N 2.548 125.359 122.820 -0.015 0.000 2.610 458 A HA 0.832 4.641 4.320 -0.850 0.000 0.291 458 A C -1.348 176.249 177.584 0.021 0.000 1.086 458 A CA -0.677 51.306 52.037 -0.090 0.000 0.677 458 A CB 1.150 20.061 19.000 -0.149 0.000 1.278 458 A HN 0.806 nan 8.150 nan 0.000 0.414 459 I N 0.122 120.718 120.570 0.044 0.000 2.752 459 I HA 0.662 4.322 4.170 -0.850 0.000 0.295 459 I C -1.260 174.973 176.117 0.194 0.000 1.219 459 I CA -0.127 61.313 61.300 0.234 0.000 1.030 459 I CB 2.447 40.527 38.000 0.133 0.000 1.259 459 I HN 0.607 nan 8.210 nan 0.000 0.423 460 T N 7.677 122.354 114.554 0.205 0.000 2.786 460 T HA 0.570 4.409 4.350 -0.850 0.000 0.283 460 T C -0.429 174.067 174.700 -0.340 0.000 0.992 460 T CA -0.242 61.828 62.100 -0.050 0.000 0.954 460 T CB 0.972 69.806 68.868 -0.057 0.000 0.934 460 T HN 0.298 nan 8.240 nan 0.000 0.440 461 I N 4.133 124.431 120.570 -0.454 0.000 2.328 461 I HA 0.402 4.062 4.170 -0.850 0.000 0.287 461 I C -0.409 175.373 176.117 -0.559 0.000 1.012 461 I CA -0.658 60.374 61.300 -0.446 0.000 1.195 461 I CB 0.621 38.334 38.000 -0.478 0.000 1.350 461 I HN 0.459 nan 8.210 nan 0.000 0.464 462 F N 6.636 126.488 119.950 -0.163 0.000 2.362 462 F HA 0.417 4.439 4.527 -0.841 0.000 0.311 462 F C -1.822 173.830 175.800 -0.246 0.000 1.161 462 F CA -2.287 55.537 58.000 -0.293 0.000 1.085 462 F CB -0.249 38.593 39.000 -0.264 0.000 1.311 462 F HN 0.232 nan 8.300 nan 0.000 0.524 463 P HA -0.039 nan 4.420 nan 0.000 0.263 463 P C -1.017 176.242 177.300 -0.069 0.000 1.175 463 P CA 0.032 62.968 63.100 -0.274 0.000 0.761 463 P CB 0.158 31.497 31.700 -0.601 0.000 0.794 464 Q N 3.007 122.752 119.800 -0.092 0.000 2.443 464 Q HA 0.161 3.990 4.340 -0.850 0.000 0.232 464 Q C 0.171 176.049 176.000 -0.204 0.000 1.026 464 Q CA -0.660 54.889 55.803 -0.423 0.000 0.924 464 Q CB 0.744 28.950 28.738 -0.887 0.000 1.256 464 Q HN 0.314 nan 8.270 nan 0.000 0.519 465 R N 0.424 120.791 120.500 -0.220 0.000 2.623 465 R HA 0.019 3.849 4.340 -0.850 0.000 0.271 465 R C 0.147 176.400 176.300 -0.079 0.000 1.043 465 R CA 1.007 57.059 56.100 -0.079 0.000 1.083 465 R CB 0.548 30.800 30.300 -0.080 0.000 0.974 465 R HN 0.980 nan 8.270 nan 0.000 0.436 466 T N -0.508 114.039 114.554 -0.012 0.000 3.422 466 T HA 0.039 3.879 4.350 -0.850 0.000 0.192 466 T C 0.604 175.298 174.700 -0.009 0.000 0.857 466 T CA 0.272 62.354 62.100 -0.030 0.000 1.400 466 T CB -0.290 68.546 68.868 -0.053 0.000 1.864 466 T HN 0.727 nan 8.240 nan 0.000 0.415 467 D N 0.469 120.881 120.400 0.020 0.000 2.463 467 D HA 0.435 4.565 4.640 -0.850 0.000 0.224 467 D C 1.434 177.786 176.300 0.087 0.000 1.174 467 D CA 0.198 54.226 54.000 0.048 0.000 0.829 467 D CB -0.315 40.514 40.800 0.048 0.000 0.993 467 D HN 0.878 nan 8.370 nan 0.000 0.497 468 G N 0.756 109.604 108.800 0.080 0.000 2.196 468 G HA2 -0.428 3.021 3.960 -0.850 0.000 0.268 468 G HA3 -0.428 3.021 3.960 -0.850 0.000 0.268 468 G C 1.093 176.044 174.900 0.085 0.000 0.975 468 G CA 0.711 45.852 45.100 0.068 0.000 0.648 468 G HN 0.468 nan 8.290 nan 0.000 0.538 469 K N -0.616 119.878 120.400 0.157 0.000 2.358 469 K HA 0.199 4.009 4.320 -0.850 0.000 0.200 469 K C 0.263 176.815 176.600 -0.080 0.000 1.030 469 K CA 0.172 56.495 56.287 0.061 0.000 1.097 469 K CB 0.410 32.933 32.500 0.038 0.000 0.862 469 K HN 0.519 nan 8.250 nan 0.000 0.534 470 H N 0.313 119.390 119.070 0.012 0.000 2.500 470 H HA 0.226 4.272 4.556 -0.851 0.000 0.243 470 H C -1.358 173.984 175.328 0.024 0.000 1.318 470 H CA -0.881 55.164 56.048 -0.005 0.000 1.077 470 H CB 0.039 29.817 29.762 0.027 0.000 1.748 470 H HN -0.033 nan 8.280 nan 0.000 0.556 471 D N 0.270 120.722 120.400 0.087 0.000 2.256 471 D HA 0.171 4.301 4.640 -0.850 0.000 0.250 471 D C -0.246 176.093 176.300 0.064 0.000 1.093 471 D CA -0.108 53.968 54.000 0.126 0.000 0.882 471 D CB 0.761 41.605 40.800 0.074 0.000 1.185 471 D HN 0.115 nan 8.370 nan 0.000 0.437 472 F N 2.277 122.244 119.950 0.029 0.000 2.394 472 F HA 0.480 4.493 4.527 -0.856 0.000 0.340 472 F C 0.755 176.557 175.800 0.003 0.000 1.105 472 F CA -0.281 57.713 58.000 -0.010 0.000 1.124 472 F CB 0.818 39.810 39.000 -0.014 0.000 1.145 472 F HN -0.084 nan 8.300 nan 0.000 0.505 473 R N 1.820 122.394 120.500 0.123 0.000 2.584 473 R HA 0.458 4.288 4.340 -0.850 0.000 0.276 473 R C -1.786 174.623 176.300 0.181 0.000 1.046 473 R CA -0.882 55.301 56.100 0.139 0.000 0.906 473 R CB 1.992 32.363 30.300 0.118 0.000 1.215 473 R HN 0.365 nan 8.270 nan 0.000 0.449 474 V N 3.467 123.471 119.914 0.150 0.000 2.364 474 V HA 0.148 3.758 4.120 -0.850 0.000 0.272 474 V C 0.488 176.730 176.094 0.247 0.000 1.036 474 V CA -0.417 61.978 62.300 0.158 0.000 0.880 474 V CB 1.120 32.980 31.823 0.063 0.000 0.991 474 V HN 0.730 nan 8.190 nan 0.000 0.460 475 W N 2.524 123.847 121.300 0.039 0.000 2.402 475 W HA -0.030 4.136 4.660 -0.822 0.000 0.286 475 W C 1.144 177.638 176.519 -0.041 0.000 1.221 475 W CA -0.034 57.399 57.345 0.147 0.000 1.257 475 W CB -0.665 29.055 29.460 0.435 0.000 1.120 475 W HN 0.530 nan 8.180 nan 0.000 0.551 476 N N -0.058 118.645 118.700 0.004 0.000 2.416 476 N HA -0.009 4.221 4.740 -0.850 0.000 0.246 476 N C 1.320 176.650 175.510 -0.299 0.000 1.260 476 N CA 0.988 53.752 53.050 -0.476 0.000 0.897 476 N CB 0.542 38.878 38.487 -0.251 0.000 1.110 476 N HN -0.093 nan 8.380 nan 0.000 0.439 477 S N -0.072 115.430 115.700 -0.331 0.000 2.458 477 S HA 0.048 4.008 4.470 -0.850 0.000 0.223 477 S C 0.201 174.696 174.600 -0.175 0.000 1.019 477 S CA 0.389 58.477 58.200 -0.186 0.000 0.937 477 S CB 0.117 63.248 63.200 -0.114 0.000 0.788 477 S HN 0.634 nan 8.310 nan 0.000 0.511 478 Q N -0.391 119.291 119.800 -0.198 0.000 2.345 478 Q HA 0.486 4.315 4.340 -0.850 0.000 0.275 478 Q C 0.095 175.957 176.000 -0.230 0.000 1.063 478 Q CA -0.478 55.204 55.803 -0.201 0.000 0.819 478 Q CB 2.085 30.743 28.738 -0.133 0.000 1.356 478 Q HN 0.088 nan 8.270 nan 0.000 0.418 479 L N 0.982 122.066 121.223 -0.233 0.000 2.081 479 L HA -0.098 3.732 4.340 -0.850 0.000 0.212 479 L C 0.573 177.293 176.870 -0.251 0.000 1.080 479 L CA 1.519 56.234 54.840 -0.209 0.000 0.754 479 L CB -0.161 41.771 42.059 -0.211 0.000 0.893 479 L HN 0.525 nan 8.230 nan 0.000 0.433 480 I N -0.188 120.152 120.570 -0.384 0.000 2.411 480 I HA 0.336 3.996 4.170 -0.850 0.000 0.284 480 I C -0.260 175.268 176.117 -0.981 0.000 1.012 480 I CA -0.256 60.663 61.300 -0.635 0.000 1.119 480 I CB 1.371 38.918 38.000 -0.756 0.000 1.261 480 I HN 0.065 nan 8.210 nan 0.000 0.448 481 R N 4.311 124.399 120.500 -0.687 0.000 2.739 481 R HA 0.522 4.352 4.340 -0.850 0.000 0.271 481 R C -1.556 174.531 176.300 -0.354 0.000 1.010 481 R CA -1.015 54.762 56.100 -0.539 0.000 0.897 481 R CB 2.697 32.882 30.300 -0.191 0.000 1.236 481 R HN 0.382 nan 8.270 nan 0.000 0.466 482 Y N 0.228 120.544 120.300 0.027 0.000 2.320 482 Y HA 0.439 4.479 4.550 -0.850 0.000 0.324 482 Y C 0.871 176.833 175.900 0.105 0.000 1.190 482 Y CA -0.761 57.414 58.100 0.126 0.000 1.215 482 Y CB 1.417 40.040 38.460 0.271 0.000 1.221 482 Y HN 0.603 nan 8.280 nan 0.000 0.486 483 A N 1.463 124.443 122.820 0.266 0.000 2.313 483 A HA 0.671 4.481 4.320 -0.850 0.000 0.261 483 A C 0.266 177.736 177.584 -0.190 0.000 1.090 483 A CA 0.163 52.205 52.037 0.009 0.000 0.807 483 A CB -0.003 19.028 19.000 0.051 0.000 1.055 483 A HN 0.871 nan 8.150 nan 0.000 0.492 484 G N -0.505 108.040 108.800 -0.426 0.000 2.687 484 G HA2 0.590 4.040 3.960 -0.850 0.000 0.301 484 G HA3 0.590 4.040 3.960 -0.850 0.000 0.301 484 G C -1.462 173.132 174.900 -0.511 0.000 1.416 484 G CA -0.292 44.590 45.100 -0.363 0.000 1.005 484 G HN 0.537 nan 8.290 nan 0.000 0.509 485 Y N 0.538 120.858 120.300 0.033 0.000 2.425 485 Y HA 0.563 4.601 4.550 -0.853 0.000 0.344 485 Y C 0.244 176.142 175.900 -0.003 0.000 0.969 485 Y CA -1.322 56.791 58.100 0.021 0.000 1.052 485 Y CB 2.604 41.074 38.460 0.016 0.000 1.215 485 Y HN 0.417 nan 8.280 nan 0.000 0.451 486 K N 2.942 123.427 120.400 0.142 0.000 2.310 486 K HA 0.214 4.024 4.320 -0.850 0.000 0.290 486 K C -0.568 176.071 176.600 0.065 0.000 1.077 486 K CA -0.009 56.322 56.287 0.074 0.000 0.922 486 K CB 0.296 32.823 32.500 0.046 0.000 1.057 486 K HN 0.649 nan 8.250 nan 0.000 0.479 487 Q N 4.312 124.140 119.800 0.046 0.000 2.256 487 Q HA 0.176 4.006 4.340 -0.850 0.000 0.232 487 Q C -1.594 174.412 176.000 0.009 0.000 0.965 487 Q CA -1.972 53.844 55.803 0.022 0.000 0.908 487 Q CB 0.577 29.323 28.738 0.013 0.000 1.209 487 Q HN 0.432 nan 8.270 nan 0.000 0.489 488 P HA -0.222 nan 4.420 nan 0.000 0.215 488 P C 0.795 178.093 177.300 -0.003 0.000 1.153 488 P CA 1.268 64.366 63.100 -0.005 0.000 0.853 488 P CB 0.102 31.796 31.700 -0.011 0.000 0.788 489 D N -1.063 119.335 120.400 -0.003 0.000 2.322 489 D HA -0.177 3.953 4.640 -0.850 0.000 0.210 489 D C 1.555 177.855 176.300 0.001 0.000 0.983 489 D CA 1.806 55.805 54.000 -0.002 0.000 0.902 489 D CB -0.500 40.298 40.800 -0.003 0.000 0.905 489 D HN 0.248 nan 8.370 nan 0.000 0.483 490 G N -0.240 108.562 108.800 0.004 0.000 2.258 490 G HA2 -0.313 3.137 3.960 -0.850 0.000 0.233 490 G HA3 -0.313 3.137 3.960 -0.850 0.000 0.233 490 G C 0.614 175.519 174.900 0.007 0.000 1.006 490 G CA 0.814 45.917 45.100 0.006 0.000 0.620 490 G HN 0.700 nan 8.290 nan 0.000 0.511 491 S N -0.195 115.508 115.700 0.005 0.000 2.632 491 S HA 0.605 4.565 4.470 -0.850 0.000 0.254 491 S C 0.176 174.779 174.600 0.005 0.000 1.291 491 S CA 0.988 59.190 58.200 0.003 0.000 0.974 491 S CB 1.132 64.332 63.200 0.000 0.000 1.016 491 S HN 0.814 nan 8.310 nan 0.000 0.579 492 T N 0.861 115.412 114.554 -0.006 0.000 2.861 492 T HA 0.498 4.338 4.350 -0.850 0.000 0.287 492 T C -0.877 173.812 174.700 -0.018 0.000 1.003 492 T CA -0.592 61.504 62.100 -0.007 0.000 0.977 492 T CB 1.054 69.902 68.868 -0.034 0.000 0.996 492 T HN 0.586 nan 8.240 nan 0.000 0.448 493 L N 3.310 124.556 121.223 0.037 0.000 2.282 493 L HA 0.636 4.466 4.340 -0.850 0.000 0.288 493 L C 0.786 177.682 176.870 0.044 0.000 1.033 493 L CA 0.453 55.327 54.840 0.057 0.000 0.807 493 L CB 0.227 42.371 42.059 0.143 0.000 1.209 493 L HN 1.006 nan 8.230 nan 0.000 0.423 494 G N 4.096 112.832 108.800 -0.107 0.000 2.527 494 G HA2 -0.246 3.204 3.960 -0.850 0.000 0.227 494 G HA3 -0.246 3.204 3.960 -0.850 0.000 0.227 494 G C -0.654 173.964 174.900 -0.471 0.000 1.291 494 G CA -0.218 44.769 45.100 -0.189 0.000 0.904 494 G HN 0.671 nan 8.290 nan 0.000 0.577 495 D N 1.532 121.795 120.400 -0.228 0.000 2.339 495 D HA 0.458 4.588 4.640 -0.850 0.000 0.241 495 D C -0.946 175.304 176.300 -0.082 0.000 1.183 495 D CA -1.604 52.294 54.000 -0.169 0.000 0.859 495 D CB 1.326 42.325 40.800 0.332 0.000 1.067 495 D HN -0.013 nan 8.370 nan 0.000 0.484 496 P HA -0.110 nan 4.420 nan 0.000 0.218 496 P C 0.962 178.276 177.300 0.024 0.000 1.148 496 P CA 0.987 64.063 63.100 -0.040 0.000 0.822 496 P CB 0.249 31.927 31.700 -0.038 0.000 0.784 497 A N -0.478 122.385 122.820 0.071 0.000 2.070 497 A HA -0.157 3.653 4.320 -0.850 0.000 0.220 497 A C 1.754 179.402 177.584 0.107 0.000 1.159 497 A CA 1.500 53.599 52.037 0.104 0.000 0.656 497 A CB -0.890 18.200 19.000 0.151 0.000 0.800 497 A HN 0.186 nan 8.150 nan 0.000 0.453 498 N N -0.610 118.148 118.700 0.097 0.000 2.187 498 N HA 0.101 4.330 4.740 -0.850 0.000 0.212 498 N C 1.285 176.830 175.510 0.058 0.000 1.152 498 N CA 0.457 53.573 53.050 0.110 0.000 0.872 498 N CB 0.504 39.071 38.487 0.134 0.000 1.025 498 N HN 0.199 nan 8.380 nan 0.000 0.514 499 V N 1.730 121.649 119.914 0.008 0.000 2.250 499 V HA -0.344 3.266 4.120 -0.850 0.000 0.253 499 V C 2.688 178.763 176.094 -0.032 0.000 1.065 499 V CA 2.080 64.361 62.300 -0.031 0.000 1.039 499 V CB -0.580 31.237 31.823 -0.011 0.000 0.647 499 V HN 0.396 nan 8.190 nan 0.000 0.446 500 Q N -1.010 118.780 119.800 -0.017 0.000 2.061 500 Q HA -0.263 3.567 4.340 -0.850 0.000 0.204 500 Q C 2.178 178.066 176.000 -0.186 0.000 0.984 500 Q CA 2.423 58.173 55.803 -0.089 0.000 0.846 500 Q CB -0.261 28.438 28.738 -0.065 0.000 0.902 500 Q HN 0.620 nan 8.270 nan 0.000 0.421 501 F N 0.999 120.778 119.950 -0.286 0.000 2.134 501 F HA -0.142 3.871 4.527 -0.858 0.000 0.299 501 F C 2.128 177.826 175.800 -0.170 0.000 1.097 501 F CA 1.880 59.688 58.000 -0.320 0.000 1.264 501 F CB -0.552 38.359 39.000 -0.149 0.000 1.001 501 F HN 0.023 nan 8.300 nan 0.000 0.479 502 T N 0.012 114.500 114.554 -0.110 0.000 2.897 502 T HA -0.199 3.641 4.350 -0.850 0.000 0.271 502 T C 1.675 176.329 174.700 -0.076 0.000 1.084 502 T CA 1.793 63.813 62.100 -0.134 0.000 1.123 502 T CB -0.297 68.477 68.868 -0.156 0.000 0.865 502 T HN 0.451 nan 8.240 nan 0.000 0.496 503 E N 0.168 120.298 120.200 -0.116 0.000 2.190 503 E HA 0.137 3.977 4.350 -0.850 0.000 0.191 503 E C 2.039 178.565 176.600 -0.122 0.000 0.978 503 E CA 0.360 56.721 56.400 -0.066 0.000 0.839 503 E CB -0.005 29.659 29.700 -0.061 0.000 0.787 503 E HN 0.466 nan 8.360 nan 0.000 0.473 504 I N 0.790 121.213 120.570 -0.246 0.000 2.614 504 I HA -0.250 3.410 4.170 -0.850 0.000 0.258 504 I C 2.087 178.084 176.117 -0.201 0.000 1.189 504 I CA 0.369 61.547 61.300 -0.202 0.000 1.462 504 I CB -0.191 37.673 38.000 -0.226 0.000 1.092 504 I HN 0.245 nan 8.210 nan 0.000 0.442 505 C N 0.560 119.670 119.300 -0.316 0.000 2.476 505 C HA -0.088 3.862 4.460 -0.850 0.000 0.278 505 C C 2.694 177.710 174.990 0.043 0.000 1.274 505 C CA 0.168 59.057 59.018 -0.215 0.000 1.713 505 C CB -0.531 27.016 27.740 -0.321 0.000 2.039 505 C HN 0.394 nan 8.230 nan 0.000 0.484 506 I N 1.072 121.707 120.570 0.109 0.000 2.099 506 I HA -0.230 3.430 4.170 -0.850 0.000 0.239 506 I C 2.543 178.671 176.117 0.018 0.000 1.066 506 I CA 1.604 62.968 61.300 0.106 0.000 1.324 506 I CB -1.806 36.249 38.000 0.092 0.000 1.037 506 I HN 0.505 nan 8.210 nan 0.000 0.401 507 Q N 0.281 120.068 119.800 -0.022 0.000 2.576 507 Q HA -0.251 3.578 4.340 -0.850 0.000 0.218 507 Q C 1.751 177.713 176.000 -0.063 0.000 0.983 507 Q CA 1.290 57.059 55.803 -0.057 0.000 0.920 507 Q CB 0.137 28.827 28.738 -0.081 0.000 0.973 507 Q HN 0.413 nan 8.270 nan 0.000 0.528 508 Q N -2.171 117.609 119.800 -0.033 0.000 2.245 508 Q HA 0.198 4.028 4.340 -0.850 0.000 0.236 508 Q C 0.624 176.612 176.000 -0.019 0.000 0.842 508 Q CA 0.888 56.675 55.803 -0.027 0.000 0.945 508 Q CB 1.280 30.001 28.738 -0.030 0.000 1.122 508 Q HN 0.391 nan 8.270 nan 0.000 0.506 509 G N -1.067 107.739 108.800 0.009 0.000 2.901 509 G HA2 -0.207 3.243 3.960 -0.850 0.000 0.194 509 G HA3 -0.207 3.243 3.960 -0.850 0.000 0.194 509 G C -0.467 174.476 174.900 0.072 0.000 1.020 509 G CA -0.368 44.740 45.100 0.014 0.000 0.787 509 G HN 0.198 nan 8.290 nan 0.000 0.477 510 W N 3.309 124.555 121.300 -0.091 0.000 2.364 510 W HA 0.478 4.623 4.660 -0.857 0.000 0.343 510 W C 0.384 176.881 176.519 -0.037 0.000 1.237 510 W CA 0.470 57.775 57.345 -0.066 0.000 1.319 510 W CB 0.499 29.920 29.460 -0.066 0.000 1.179 510 W HN 0.047 nan 8.180 nan 0.000 0.578 511 K N 5.737 125.761 120.400 -0.626 0.000 2.432 511 K HA 0.483 4.292 4.320 -0.850 0.000 0.226 511 K C -0.110 175.836 176.600 -1.091 0.000 1.057 511 K CA -0.561 55.351 56.287 -0.625 0.000 1.034 511 K CB 0.305 32.598 32.500 -0.345 0.000 1.561 511 K HN 0.457 nan 8.250 nan 0.000 0.492 512 A N 2.891 124.961 122.820 -1.250 0.000 2.522 512 A HA 0.131 3.941 4.320 -0.850 0.000 0.256 512 A C -1.625 175.597 177.584 -0.604 0.000 1.086 512 A CA -0.851 50.429 52.037 -1.260 0.000 0.763 512 A CB -0.064 18.621 19.000 -0.525 0.000 1.024 512 A HN 0.419 nan 8.150 nan 0.000 0.502 513 P HA -0.043 nan 4.420 nan 0.000 0.239 513 P C 0.171 177.331 177.300 -0.233 0.000 1.184 513 P CA 0.037 63.011 63.100 -0.210 0.000 0.760 513 P CB 0.089 31.759 31.700 -0.050 0.000 0.884 514 R N -1.235 118.998 120.500 -0.446 0.000 3.333 514 R HA -0.135 3.695 4.340 -0.850 0.000 0.256 514 R C 0.601 176.740 176.300 -0.267 0.000 1.010 514 R CA 1.023 56.688 56.100 -0.724 0.000 0.680 514 R CB -2.476 27.514 30.300 -0.518 0.000 1.102 514 R HN 0.345 nan 8.270 nan 0.000 0.440 515 G N -1.065 107.752 108.800 0.027 0.000 2.597 515 G HA2 0.483 3.932 3.960 -0.850 0.000 0.317 515 G HA3 0.483 3.932 3.960 -0.850 0.000 0.317 515 G C 0.662 175.678 174.900 0.193 0.000 1.230 515 G CA -0.424 44.747 45.100 0.119 0.000 0.996 515 G HN 0.201 nan 8.290 nan 0.000 0.490 516 R N -1.099 119.444 120.500 0.072 0.000 2.093 516 R HA 0.136 3.966 4.340 -0.850 0.000 0.224 516 R C 0.060 176.134 176.300 -0.377 0.000 1.101 516 R CA 0.800 56.818 56.100 -0.138 0.000 0.979 516 R CB -0.075 30.096 30.300 -0.216 0.000 0.877 516 R HN 0.387 nan 8.270 nan 0.000 0.441 517 F N 1.512 121.475 119.950 0.023 0.000 2.542 517 F HA 0.275 4.291 4.527 -0.853 0.000 0.323 517 F C -1.072 174.728 175.800 0.000 0.000 1.411 517 F CA -1.033 56.757 58.000 -0.350 0.000 1.124 517 F CB 0.961 39.573 39.000 -0.648 0.000 1.331 517 F HN -0.214 nan 8.300 nan 0.000 0.560 518 D N 1.712 122.348 120.400 0.392 0.000 2.396 518 D HA 0.165 4.295 4.640 -0.850 0.000 0.225 518 D C 0.230 176.856 176.300 0.543 0.000 1.121 518 D CA -0.065 54.226 54.000 0.485 0.000 0.853 518 D CB 2.066 43.191 40.800 0.541 0.000 1.043 518 D HN -0.034 nan 8.370 nan 0.000 0.500 519 V N 3.600 123.797 119.914 0.472 0.000 2.539 519 V HA -0.103 3.507 4.120 -0.850 0.000 0.300 519 V C 1.133 177.301 176.094 0.123 0.000 1.019 519 V CA 0.176 62.611 62.300 0.224 0.000 1.160 519 V CB -0.163 31.739 31.823 0.131 0.000 0.901 519 V HN 0.360 nan 8.190 nan 0.000 0.481 520 L N 8.328 129.524 121.223 -0.045 0.000 2.472 520 L HA 0.360 4.189 4.340 -0.850 0.000 0.260 520 L C -1.717 174.982 176.870 -0.285 0.000 1.209 520 L CA -1.260 53.408 54.840 -0.287 0.000 0.817 520 L CB 0.620 42.592 42.059 -0.144 0.000 1.106 520 L HN 0.495 nan 8.230 nan 0.000 0.479 521 P HA 0.303 nan 4.420 nan 0.000 0.285 521 P C -1.232 176.024 177.300 -0.073 0.000 1.269 521 P CA -0.658 62.270 63.100 -0.285 0.000 0.844 521 P CB 1.284 32.671 31.700 -0.522 0.000 1.094 522 L N 1.479 122.739 121.223 0.061 0.000 2.371 522 L HA 0.340 4.170 4.340 -0.850 0.000 0.272 522 L C 0.675 177.637 176.870 0.153 0.000 1.124 522 L CA -0.499 54.432 54.840 0.152 0.000 0.816 522 L CB 0.267 42.455 42.059 0.216 0.000 1.129 522 L HN 0.245 nan 8.230 nan 0.000 0.448 523 L N 5.228 126.560 121.223 0.182 0.000 2.337 523 L HA 0.441 4.271 4.340 -0.850 0.000 0.269 523 L C -0.671 176.180 176.870 -0.032 0.000 1.018 523 L CA -0.338 54.516 54.840 0.023 0.000 0.876 523 L CB 0.869 42.979 42.059 0.085 0.000 1.236 523 L HN 0.504 nan 8.230 nan 0.000 0.436 524 L N 3.567 124.786 121.223 -0.007 0.000 2.307 524 L HA 0.469 4.298 4.340 -0.850 0.000 0.282 524 L C -0.139 176.636 176.870 -0.160 0.000 1.051 524 L CA -0.304 54.517 54.840 -0.031 0.000 0.804 524 L CB 1.641 43.723 42.059 0.038 0.000 1.197 524 L HN 0.543 nan 8.230 nan 0.000 0.431 525 Q N 2.569 122.274 119.800 -0.158 0.000 2.325 525 Q HA 0.698 4.528 4.340 -0.850 0.000 0.270 525 Q C -1.494 174.334 176.000 -0.285 0.000 1.020 525 Q CA -0.606 55.063 55.803 -0.224 0.000 0.785 525 Q CB 2.177 30.837 28.738 -0.129 0.000 1.259 525 Q HN 0.783 nan 8.270 nan 0.000 0.452 526 A N 4.067 126.650 122.820 -0.395 0.000 2.343 526 A HA 0.483 4.293 4.320 -0.850 0.000 0.316 526 A C -0.004 177.096 177.584 -0.806 0.000 1.104 526 A CA -0.450 51.104 52.037 -0.804 0.000 0.768 526 A CB 0.841 19.596 19.000 -0.407 0.000 1.213 526 A HN 1.012 nan 8.150 nan 0.000 0.456 527 N N 0.687 118.611 118.700 -1.293 0.000 2.713 527 N HA -0.246 3.984 4.740 -0.850 0.000 0.251 527 N C 1.043 176.381 175.510 -0.288 0.000 1.117 527 N CA 2.627 55.371 53.050 -0.510 0.000 0.770 527 N CB -0.971 37.394 38.487 -0.204 0.000 1.137 527 N HN 2.152 nan 8.380 nan 0.000 0.566 528 G N -1.505 107.110 108.800 -0.308 0.000 2.213 528 G HA2 -0.316 3.134 3.960 -0.850 0.000 0.236 528 G HA3 -0.316 3.134 3.960 -0.850 0.000 0.236 528 G C 0.331 175.144 174.900 -0.145 0.000 0.991 528 G CA 0.330 45.310 45.100 -0.199 0.000 0.629 528 G HN 0.462 nan 8.290 nan 0.000 0.517 529 N N 1.399 119.990 118.700 -0.181 0.000 2.235 529 N HA 0.257 4.487 4.740 -0.850 0.000 0.231 529 N C -0.248 175.169 175.510 -0.156 0.000 1.330 529 N CA 0.313 53.295 53.050 -0.114 0.000 0.898 529 N CB 0.139 38.558 38.487 -0.113 0.000 1.151 529 N HN 0.256 nan 8.380 nan 0.000 0.472 530 D N 0.962 121.301 120.400 -0.103 0.000 2.350 530 D HA 0.204 4.333 4.640 -0.850 0.000 0.249 530 D C -1.886 174.211 176.300 -0.338 0.000 1.119 530 D CA -0.881 52.993 54.000 -0.210 0.000 0.886 530 D CB 0.113 40.925 40.800 0.020 0.000 1.195 530 D HN 0.269 nan 8.370 nan 0.000 0.437 531 P HA 0.049 nan 4.420 nan 0.000 0.269 531 P C -0.577 176.491 177.300 -0.387 0.000 1.209 531 P CA -0.010 62.711 63.100 -0.632 0.000 0.776 531 P CB 1.094 31.987 31.700 -1.345 0.000 0.876 532 E N 1.249 121.287 120.200 -0.271 0.000 2.244 532 E HA 0.493 4.333 4.350 -0.850 0.000 0.266 532 E C -0.396 175.977 176.600 -0.378 0.000 0.914 532 E CA -1.029 55.188 56.400 -0.306 0.000 0.794 532 E CB 1.572 31.093 29.700 -0.297 0.000 1.210 532 E HN 0.379 nan 8.360 nan 0.000 0.414 533 L N 1.841 122.738 121.223 -0.544 0.000 2.360 533 L HA 0.560 4.390 4.340 -0.850 0.000 0.271 533 L C -0.857 175.494 176.870 -0.866 0.000 1.057 533 L CA -0.505 54.062 54.840 -0.455 0.000 0.803 533 L CB 0.468 42.359 42.059 -0.281 0.000 1.207 533 L HN 0.474 nan 8.230 nan 0.000 0.445 534 F N -0.025 119.790 119.950 -0.225 0.000 2.615 534 F HA 0.255 3.508 4.527 -2.122 0.000 0.312 534 F C -0.231 175.481 175.800 -0.147 0.000 1.119 534 F CA -0.606 57.180 58.000 -0.356 0.000 0.979 534 F CB 1.777 40.374 39.000 -0.671 0.000 1.266 534 F HN 0.351 nan 8.300 nan 0.000 0.444 535 Q N 4.019 123.859 119.800 0.066 0.000 2.294 535 Q HA 0.496 4.326 4.340 -0.850 0.000 0.257 535 Q C -0.697 175.470 176.000 0.278 0.000 0.955 535 Q CA -0.445 55.450 55.803 0.152 0.000 0.936 535 Q CB 0.909 29.733 28.738 0.143 0.000 1.188 535 Q HN 0.701 nan 8.270 nan 0.000 0.420 536 I N 7.297 128.024 120.570 0.263 0.000 2.505 536 I HA 0.074 3.733 4.170 -0.850 0.000 0.287 536 I C -1.903 174.327 176.117 0.188 0.000 1.104 536 I CA -1.885 59.568 61.300 0.256 0.000 1.387 536 I CB 0.470 38.538 38.000 0.113 0.000 1.404 536 I HN 0.499 nan 8.210 nan 0.000 0.528 537 P HA -0.088 nan 4.420 nan 0.000 0.245 537 P C -1.916 175.444 177.300 0.099 0.000 1.123 537 P CA -0.509 62.676 63.100 0.142 0.000 0.853 537 P CB -0.089 31.678 31.700 0.112 0.000 0.786 538 P HA -0.270 nan 4.420 nan 0.000 0.219 538 P C 1.421 178.762 177.300 0.068 0.000 1.151 538 P CA 1.463 64.617 63.100 0.089 0.000 0.850 538 P CB -0.219 31.537 31.700 0.093 0.000 0.784 539 E N -0.427 119.810 120.200 0.061 0.000 2.338 539 E HA -0.123 3.716 4.350 -0.850 0.000 0.197 539 E C 1.612 178.234 176.600 0.037 0.000 1.007 539 E CA 0.981 57.408 56.400 0.046 0.000 0.849 539 E CB -0.918 28.807 29.700 0.042 0.000 0.774 539 E HN 0.341 nan 8.360 nan 0.000 0.506 540 L N 0.831 122.077 121.223 0.039 0.000 2.513 540 L HA 0.151 3.981 4.340 -0.850 0.000 0.222 540 L C 0.621 177.509 176.870 0.030 0.000 1.096 540 L CA -0.081 54.775 54.840 0.026 0.000 0.857 540 L CB 0.715 42.780 42.059 0.010 0.000 1.026 540 L HN -0.119 nan 8.230 nan 0.000 0.469 541 V N 2.524 122.461 119.914 0.038 0.000 2.322 541 V HA 0.100 3.710 4.120 -0.850 0.000 0.258 541 V C 0.113 176.240 176.094 0.056 0.000 1.074 541 V CA -0.420 61.903 62.300 0.039 0.000 0.909 541 V CB 1.030 32.874 31.823 0.035 0.000 1.090 541 V HN 0.059 nan 8.190 nan 0.000 0.486 542 L N 6.065 127.325 121.223 0.062 0.000 2.367 542 L HA 0.433 4.262 4.340 -0.850 0.000 0.275 542 L C 0.145 177.059 176.870 0.072 0.000 1.129 542 L CA 0.763 55.635 54.840 0.052 0.000 0.839 542 L CB 0.436 42.523 42.059 0.046 0.000 1.133 542 L HN 0.658 nan 8.230 nan 0.000 0.453 543 E N 3.230 123.449 120.200 0.032 0.000 2.343 543 E HA 0.591 4.431 4.350 -0.850 0.000 0.270 543 E C -1.541 175.011 176.600 -0.079 0.000 0.895 543 E CA -0.969 55.451 56.400 0.034 0.000 0.767 543 E CB 2.531 32.286 29.700 0.092 0.000 1.248 543 E HN 0.373 nan 8.360 nan 0.000 0.440 544 V N 3.176 123.009 119.914 -0.135 0.000 2.487 544 V HA 0.360 3.970 4.120 -0.850 0.000 0.298 544 V C -2.311 173.735 176.094 -0.080 0.000 1.028 544 V CA -1.856 60.302 62.300 -0.236 0.000 0.860 544 V CB 1.647 33.065 31.823 -0.675 0.000 0.991 544 V HN 0.548 nan 8.190 nan 0.000 0.427 545 P HA 0.316 nan 4.420 nan 0.000 0.281 545 P C -0.913 176.420 177.300 0.056 0.000 1.252 545 P CA -0.221 62.876 63.100 -0.006 0.000 0.778 545 P CB 1.167 32.864 31.700 -0.006 0.000 0.895 546 I N 5.289 125.931 120.570 0.120 0.000 2.325 546 I HA 0.313 3.972 4.170 -0.850 0.000 0.291 546 I C 1.148 177.454 176.117 0.316 0.000 1.019 546 I CA -0.236 61.207 61.300 0.239 0.000 1.302 546 I CB 0.232 38.448 38.000 0.360 0.000 1.401 546 I HN 0.441 nan 8.210 nan 0.000 0.485 547 R N 5.399 126.067 120.500 0.280 0.000 2.725 547 R HA 0.448 4.278 4.340 -0.850 0.000 0.277 547 R C -1.087 175.245 176.300 0.053 0.000 0.987 547 R CA -0.700 55.564 56.100 0.273 0.000 0.901 547 R CB 1.851 32.270 30.300 0.198 0.000 1.207 547 R HN 0.545 nan 8.270 nan 0.000 0.463 548 H N 3.447 122.349 119.070 -0.280 0.000 2.481 548 H HA 0.277 4.322 4.556 -0.850 0.000 0.339 548 H C -1.622 173.352 175.328 -0.591 0.000 1.131 548 H CA -1.804 53.866 56.048 -0.631 0.000 1.301 548 H CB 2.088 31.297 29.762 -0.922 0.000 1.476 548 H HN 0.396 nan 8.280 nan 0.000 0.529 549 P HA 0.079 nan 4.420 nan 0.000 0.253 549 P C 0.058 177.122 177.300 -0.393 0.000 1.281 549 P CA 0.676 63.174 63.100 -1.005 0.000 0.792 549 P CB 0.489 31.297 31.700 -1.485 0.000 1.193 550 K N -1.759 118.568 120.400 -0.121 0.000 2.726 550 K HA 0.198 4.008 4.320 -0.850 0.000 0.189 550 K C 0.290 176.947 176.600 0.094 0.000 1.691 550 K CA -0.014 56.230 56.287 -0.072 0.000 1.250 550 K CB 0.464 32.867 32.500 -0.161 0.000 1.705 550 K HN 0.020 nan 8.250 nan 0.000 0.606 551 F N 2.971 122.743 119.950 -0.297 0.000 2.384 551 F HA 0.118 4.135 4.527 -0.851 0.000 0.359 551 F C 0.371 175.858 175.800 -0.521 0.000 1.143 551 F CA -0.868 56.796 58.000 -0.560 0.000 1.216 551 F CB 0.679 38.999 39.000 -1.134 0.000 1.512 551 F HN -0.048 nan 8.300 nan 0.000 0.573 552 D N 2.238 122.630 120.400 -0.013 0.000 2.239 552 D HA -0.226 3.904 4.640 -0.850 0.000 0.202 552 D C 2.026 178.367 176.300 0.070 0.000 0.993 552 D CA 1.276 55.300 54.000 0.040 0.000 0.874 552 D CB -0.078 40.784 40.800 0.102 0.000 0.922 552 D HN 0.672 nan 8.370 nan 0.000 0.464 553 W N -0.424 120.979 121.300 0.172 0.000 2.595 553 W HA -0.001 4.149 4.660 -0.851 0.000 0.257 553 W C 1.474 178.085 176.519 0.153 0.000 1.267 553 W CA -0.381 57.035 57.345 0.119 0.000 1.300 553 W CB -1.216 28.274 29.460 0.050 0.000 1.120 553 W HN -0.129 nan 8.180 nan 0.000 0.618 554 F N 3.817 123.461 119.950 -0.509 0.000 2.091 554 F HA -0.272 3.744 4.527 -0.851 0.000 0.299 554 F C 2.685 178.473 175.800 -0.019 0.000 1.103 554 F CA 3.283 61.057 58.000 -0.376 0.000 1.228 554 F CB -0.319 38.419 39.000 -0.435 0.000 0.984 554 F HN -0.104 nan 8.300 nan 0.000 0.477 555 K N -0.691 119.792 120.400 0.138 0.000 2.360 555 K HA -0.182 3.628 4.320 -0.850 0.000 0.201 555 K C 1.205 177.842 176.600 0.062 0.000 1.046 555 K CA 1.790 58.139 56.287 0.104 0.000 0.940 555 K CB -0.558 32.007 32.500 0.108 0.000 0.748 555 K HN 0.265 nan 8.250 nan 0.000 0.465 556 D N 1.164 121.618 120.400 0.091 0.000 2.347 556 D HA -0.010 4.120 4.640 -0.850 0.000 0.215 556 D C 1.716 178.046 176.300 0.051 0.000 0.976 556 D CA 0.600 54.655 54.000 0.092 0.000 0.884 556 D CB 0.129 41.017 40.800 0.146 0.000 0.915 556 D HN 0.291 nan 8.370 nan 0.000 0.526 557 L N -0.005 121.206 121.223 -0.020 0.000 2.291 557 L HA 0.031 3.860 4.340 -0.850 0.000 0.214 557 L C 1.511 178.374 176.870 -0.013 0.000 1.120 557 L CA 0.598 55.397 54.840 -0.069 0.000 0.799 557 L CB -0.319 41.566 42.059 -0.290 0.000 0.925 557 L HN 0.057 nan 8.230 nan 0.000 0.446 558 G N 0.947 109.744 108.800 -0.006 0.000 2.246 558 G HA2 -0.271 3.179 3.960 -0.850 0.000 0.273 558 G HA3 -0.271 3.179 3.960 -0.850 0.000 0.273 558 G C -0.010 174.893 174.900 0.005 0.000 1.055 558 G CA -0.122 44.999 45.100 0.036 0.000 0.851 558 G HN 0.222 nan 8.290 nan 0.000 0.500 559 L N -0.259 120.910 121.223 -0.092 0.000 2.325 559 L HA 0.753 4.583 4.340 -0.850 0.000 0.279 559 L C 0.633 177.367 176.870 -0.226 0.000 1.054 559 L CA -0.597 54.119 54.840 -0.207 0.000 0.804 559 L CB 1.588 43.499 42.059 -0.247 0.000 1.200 559 L HN 0.485 nan 8.230 nan 0.000 0.436 560 K N 2.042 122.169 120.400 -0.456 0.000 2.556 560 K HA 0.509 4.319 4.320 -0.850 0.000 0.274 560 K C -2.032 174.635 176.600 0.111 0.000 0.966 560 K CA -1.012 55.170 56.287 -0.175 0.000 0.865 560 K CB 2.575 34.898 32.500 -0.295 0.000 1.444 560 K HN 0.578 nan 8.250 nan 0.000 0.433 561 W N 2.580 123.923 121.300 0.071 0.000 3.118 561 W HA 0.354 4.507 4.660 -0.845 0.000 0.328 561 W C -1.294 175.343 176.519 0.197 0.000 1.239 561 W CA -0.872 56.582 57.345 0.182 0.000 1.176 561 W CB 1.762 31.207 29.460 -0.025 0.000 1.433 561 W HN 0.713 nan 8.180 nan 0.000 0.562 562 Y N 0.258 120.515 120.300 -0.072 0.000 2.301 562 Y HA 0.558 4.601 4.550 -0.844 0.000 0.328 562 Y C 0.996 177.161 175.900 0.441 0.000 1.242 562 Y CA -0.022 58.113 58.100 0.058 0.000 1.323 562 Y CB 0.388 38.738 38.460 -0.183 0.000 1.266 562 Y HN 0.439 nan 8.280 nan 0.000 0.527 563 G N 1.626 110.705 108.800 0.465 0.000 2.777 563 G HA2 0.039 3.489 3.960 -0.850 0.000 0.211 563 G HA3 0.039 3.489 3.960 -0.850 0.000 0.211 563 G C -0.369 174.862 174.900 0.552 0.000 1.149 563 G CA -0.025 45.444 45.100 0.615 0.000 0.785 563 G HN 0.525 nan 8.290 nan 0.000 0.536 564 L N 2.601 124.102 121.223 0.464 0.000 2.283 564 L HA 0.462 4.291 4.340 -0.850 0.000 0.281 564 L C -2.279 174.709 176.870 0.197 0.000 1.033 564 L CA -2.604 52.401 54.840 0.274 0.000 0.848 564 L CB 1.676 43.842 42.059 0.179 0.000 1.226 564 L HN -0.178 nan 8.230 nan 0.000 0.429 565 P HA 0.325 nan 4.420 nan 0.000 0.287 565 P C -1.264 175.943 177.300 -0.155 0.000 1.294 565 P CA -0.350 62.580 63.100 -0.284 0.000 0.776 565 P CB 1.510 32.665 31.700 -0.909 0.000 0.889 566 A N 4.296 127.030 122.820 -0.144 0.000 2.876 566 A HA 0.341 4.151 4.320 -0.850 0.000 0.309 566 A C -0.257 177.099 177.584 -0.381 0.000 1.168 566 A CA -0.581 51.309 52.037 -0.246 0.000 0.762 566 A CB 0.392 19.271 19.000 -0.200 0.000 1.262 566 A HN 0.283 nan 8.150 nan 0.000 0.435 567 V N 2.362 121.926 119.914 -0.583 0.000 2.557 567 V HA 0.144 3.754 4.120 -0.850 0.000 0.301 567 V C 1.317 176.988 176.094 -0.706 0.000 1.026 567 V CA 1.527 63.434 62.300 -0.656 0.000 1.137 567 V CB 0.851 32.157 31.823 -0.863 0.000 0.917 567 V HN 1.092 nan 8.190 nan 0.000 0.484 568 S N 1.467 116.932 115.700 -0.391 0.000 2.819 568 S HA 0.084 4.044 4.470 -0.850 0.000 0.249 568 S C 0.717 175.234 174.600 -0.140 0.000 1.030 568 S CA -0.055 57.989 58.200 -0.260 0.000 1.052 568 S CB -0.102 62.987 63.200 -0.186 0.000 1.017 568 S HN 0.834 nan 8.310 nan 0.000 0.576 569 N N 0.935 119.553 118.700 -0.137 0.000 2.187 569 N HA 0.318 4.548 4.740 -0.850 0.000 0.212 569 N C 0.003 175.509 175.510 -0.006 0.000 1.152 569 N CA -0.346 52.660 53.050 -0.073 0.000 0.872 569 N CB -0.222 38.203 38.487 -0.103 0.000 1.025 569 N HN 0.368 nan 8.380 nan 0.000 0.514 570 M N 0.373 119.988 119.600 0.025 0.000 2.371 570 M HA 0.357 4.327 4.480 -0.850 0.000 0.301 570 M C -0.495 175.913 176.300 0.180 0.000 1.173 570 M CA -0.858 54.516 55.300 0.123 0.000 1.020 570 M CB 1.834 34.534 32.600 0.167 0.000 1.490 570 M HN 0.033 nan 8.290 nan 0.000 0.485 571 L N 2.287 123.623 121.223 0.187 0.000 2.305 571 L HA 0.486 4.316 4.340 -0.850 0.000 0.284 571 L C -1.418 175.558 176.870 0.177 0.000 1.013 571 L CA -0.963 53.978 54.840 0.168 0.000 0.819 571 L CB 1.254 43.365 42.059 0.088 0.000 1.227 571 L HN 0.535 nan 8.230 nan 0.000 0.417 572 L N 5.040 126.372 121.223 0.181 0.000 2.265 572 L HA 0.392 4.222 4.340 -0.850 0.000 0.288 572 L C -0.338 176.555 176.870 0.038 0.000 1.058 572 L CA 0.382 55.211 54.840 -0.017 0.000 0.809 572 L CB 1.139 43.172 42.059 -0.044 0.000 1.179 572 L HN 0.674 nan 8.230 nan 0.000 0.429 573 E N 5.784 125.924 120.200 -0.099 0.000 2.113 573 E HA 0.493 4.333 4.350 -0.850 0.000 0.273 573 E C -1.360 175.165 176.600 -0.125 0.000 0.924 573 E CA -0.402 55.956 56.400 -0.070 0.000 0.764 573 E CB 0.857 30.510 29.700 -0.079 0.000 1.104 573 E HN 0.676 nan 8.360 nan 0.000 0.406 574 I N 3.416 123.925 120.570 -0.101 0.000 2.478 574 I HA 0.299 3.959 4.170 -0.850 0.000 0.287 574 I C 0.753 176.664 176.117 -0.342 0.000 1.042 574 I CA -0.780 60.339 61.300 -0.302 0.000 1.067 574 I CB 2.003 39.819 38.000 -0.306 0.000 1.233 574 I HN 0.853 nan 8.210 nan 0.000 0.431 575 G N 4.290 112.850 108.800 -0.400 0.000 2.379 575 G HA2 -0.131 3.319 3.960 -0.850 0.000 0.297 575 G HA3 -0.131 3.319 3.960 -0.850 0.000 0.297 575 G C 1.048 175.996 174.900 0.080 0.000 1.004 575 G CA 0.937 45.995 45.100 -0.071 0.000 0.921 575 G HN 1.514 nan 8.290 nan 0.000 0.511 576 G N -1.849 106.952 108.800 0.001 0.000 2.299 576 G HA2 -0.247 3.203 3.960 -0.850 0.000 0.237 576 G HA3 -0.247 3.203 3.960 -0.850 0.000 0.237 576 G C 0.581 175.447 174.900 -0.057 0.000 1.027 576 G CA 0.365 45.477 45.100 0.019 0.000 0.619 576 G HN 1.295 nan 8.290 nan 0.000 0.513 577 L N 1.232 122.368 121.223 -0.145 0.000 2.397 577 L HA 0.527 4.357 4.340 -0.850 0.000 0.271 577 L C 0.322 176.957 176.870 -0.392 0.000 1.148 577 L CA -0.145 54.486 54.840 -0.350 0.000 0.825 577 L CB 0.815 42.551 42.059 -0.538 0.000 1.117 577 L HN 0.230 nan 8.230 nan 0.000 0.456 578 E N 2.922 122.836 120.200 -0.477 0.000 2.165 578 E HA 0.383 4.222 4.350 -0.850 0.000 0.266 578 E C -1.480 174.836 176.600 -0.474 0.000 0.889 578 E CA -0.422 55.780 56.400 -0.330 0.000 0.756 578 E CB 1.604 31.208 29.700 -0.159 0.000 1.131 578 E HN 0.273 nan 8.360 nan 0.000 0.411 579 F N 1.776 121.695 119.950 -0.051 0.000 2.308 579 F HA 0.113 4.128 4.527 -0.853 0.000 0.370 579 F C 1.409 177.233 175.800 0.040 0.000 1.100 579 F CA -0.585 57.405 58.000 -0.017 0.000 1.108 579 F CB 1.263 40.235 39.000 -0.046 0.000 1.293 579 F HN 0.410 nan 8.300 nan 0.000 0.478 580 S N 1.158 116.961 115.700 0.172 0.000 2.522 580 S HA 0.282 4.241 4.470 -0.850 0.000 0.227 580 S C 0.769 175.480 174.600 0.185 0.000 0.986 580 S CA 0.243 58.532 58.200 0.148 0.000 0.929 580 S CB 0.061 63.324 63.200 0.104 0.000 0.769 580 S HN 0.515 nan 8.310 nan 0.000 0.529 581 A N 1.100 124.078 122.820 0.264 0.000 2.466 581 A HA 0.583 4.393 4.320 -0.850 0.000 0.291 581 A C -0.147 177.656 177.584 0.366 0.000 1.234 581 A CA -0.693 51.530 52.037 0.311 0.000 0.752 581 A CB 0.165 19.375 19.000 0.349 0.000 1.153 581 A HN 0.955 nan 8.150 nan 0.000 0.458 582 C N 0.986 120.441 119.300 0.260 0.000 3.421 582 C HA 0.509 4.458 4.460 -0.850 0.000 0.194 582 C C -2.681 172.411 174.990 0.169 0.000 1.418 582 C CA -1.823 57.318 59.018 0.205 0.000 1.226 582 C CB -0.122 27.772 27.740 0.257 0.000 1.875 582 C HN 0.574 nan 8.230 nan 0.000 0.561 583 P HA 0.334 nan 4.420 nan 0.000 0.268 583 P C -0.640 176.625 177.300 -0.058 0.000 1.204 583 P CA 0.905 63.918 63.100 -0.144 0.000 0.768 583 P CB 0.594 32.196 31.700 -0.164 0.000 0.842 584 F N -0.157 119.716 119.950 -0.129 0.000 2.613 584 F HA 0.787 4.805 4.527 -0.848 0.000 0.314 584 F C -0.746 174.976 175.800 -0.130 0.000 1.075 584 F CA -1.314 56.631 58.000 -0.091 0.000 0.945 584 F CB 1.530 40.352 39.000 -0.296 0.000 1.310 584 F HN 0.415 nan 8.300 nan 0.000 0.467 585 S N -0.008 115.830 115.700 0.231 0.000 2.556 585 S HA 0.922 4.881 4.470 -0.850 0.000 0.271 585 S C -0.746 173.836 174.600 -0.030 0.000 1.135 585 S CA -0.139 58.116 58.200 0.091 0.000 0.858 585 S CB 1.477 64.796 63.200 0.198 0.000 1.114 585 S HN 1.499 nan 8.310 nan 0.000 0.468 586 G N 0.231 108.958 108.800 -0.121 0.000 3.324 586 G HA2 0.740 4.190 3.960 -0.850 0.000 0.188 586 G HA3 0.740 4.190 3.960 -0.850 0.000 0.188 586 G C -1.376 173.523 174.900 -0.002 0.000 1.384 586 G CA -0.172 44.770 45.100 -0.264 0.000 0.841 586 G HN 1.224 nan 8.290 nan 0.000 0.758 587 W N -1.594 119.697 121.300 -0.016 0.000 3.074 587 W HA 0.774 4.923 4.660 -0.852 0.000 0.332 587 W C -1.565 174.936 176.519 -0.030 0.000 1.253 587 W CA -2.233 55.108 57.345 -0.006 0.000 1.180 587 W CB 0.305 29.804 29.460 0.065 0.000 1.445 587 W HN 0.449 nan 8.180 nan 0.000 0.573 588 Y N 2.451 122.918 120.300 0.279 0.000 2.379 588 Y HA 0.309 4.349 4.550 -0.851 0.000 0.337 588 Y C 0.888 176.838 175.900 0.082 0.000 1.238 588 Y CA -0.591 57.553 58.100 0.073 0.000 1.405 588 Y CB 1.184 39.567 38.460 -0.128 0.000 1.310 588 Y HN 0.432 nan 8.280 nan 0.000 0.569 589 M N 2.000 121.744 119.600 0.241 0.000 2.268 589 M HA 0.347 4.316 4.480 -0.850 0.000 0.344 589 M C 1.048 177.337 176.300 -0.018 0.000 1.106 589 M CA -0.107 55.263 55.300 0.116 0.000 1.010 589 M CB 1.391 34.040 32.600 0.082 0.000 1.649 589 M HN 0.867 nan 8.290 nan 0.000 0.443 590 G N 1.585 110.345 108.800 -0.067 0.000 2.574 590 G HA2 -0.339 3.111 3.960 -0.850 0.000 0.220 590 G HA3 -0.339 3.111 3.960 -0.850 0.000 0.220 590 G C 1.146 175.907 174.900 -0.232 0.000 1.173 590 G CA 1.956 46.950 45.100 -0.177 0.000 0.772 590 G HN 0.894 nan 8.290 nan 0.000 0.585 591 T N -0.695 113.760 114.554 -0.164 0.000 2.849 591 T HA -0.085 3.754 4.350 -0.850 0.000 0.270 591 T C 1.943 176.480 174.700 -0.272 0.000 1.066 591 T CA 1.741 63.700 62.100 -0.236 0.000 1.130 591 T CB -0.363 68.334 68.868 -0.285 0.000 0.864 591 T HN 0.563 nan 8.240 nan 0.000 0.481 592 E N 0.942 120.996 120.200 -0.243 0.000 2.085 592 E HA -0.082 3.758 4.350 -0.850 0.000 0.194 592 E C 2.096 178.410 176.600 -0.477 0.000 0.994 592 E CA 1.544 57.801 56.400 -0.238 0.000 0.801 592 E CB -0.348 29.341 29.700 -0.018 0.000 0.743 592 E HN 0.625 nan 8.360 nan 0.000 0.453 593 I N 0.099 120.216 120.570 -0.755 0.000 2.385 593 I HA -0.044 3.615 4.170 -0.850 0.000 0.244 593 I C 2.611 178.127 176.117 -1.001 0.000 1.089 593 I CA 0.907 61.484 61.300 -1.206 0.000 1.410 593 I CB -0.509 36.596 38.000 -1.493 0.000 1.117 593 I HN 0.088 nan 8.210 nan 0.000 0.429 594 G N 0.730 109.169 108.800 -0.602 0.000 2.408 594 G HA2 -0.123 3.327 3.960 -0.850 0.000 0.217 594 G HA3 -0.123 3.327 3.960 -0.850 0.000 0.217 594 G C 1.626 176.453 174.900 -0.123 0.000 1.150 594 G CA 1.012 45.967 45.100 -0.242 0.000 0.776 594 G HN 0.218 nan 8.290 nan 0.000 0.542 595 V N 0.417 120.215 119.914 -0.195 0.000 2.341 595 V HA 0.039 3.649 4.120 -0.850 0.000 0.240 595 V C 2.845 178.863 176.094 -0.127 0.000 1.035 595 V CA 1.140 63.358 62.300 -0.137 0.000 1.033 595 V CB -0.339 31.378 31.823 -0.178 0.000 0.678 595 V HN 0.123 nan 8.190 nan 0.000 0.464 596 R N 0.583 120.972 120.500 -0.186 0.000 2.055 596 R HA -0.018 3.812 4.340 -0.850 0.000 0.226 596 R C 1.971 178.204 176.300 -0.111 0.000 1.135 596 R CA 1.411 57.426 56.100 -0.142 0.000 0.959 596 R CB -1.094 29.114 30.300 -0.154 0.000 0.854 596 R HN 0.483 nan 8.270 nan 0.000 0.431 597 D N 0.069 120.307 120.400 -0.271 0.000 2.117 597 D HA -0.123 4.007 4.640 -0.850 0.000 0.198 597 D C 2.073 178.379 176.300 0.011 0.000 0.982 597 D CA 1.231 55.072 54.000 -0.266 0.000 0.828 597 D CB -0.159 40.027 40.800 -1.023 0.000 0.967 597 D HN 0.350 nan 8.370 nan 0.000 0.464 598 Y N -0.202 119.994 120.300 -0.174 0.000 2.301 598 Y HA -0.043 3.997 4.550 -0.851 0.000 0.295 598 Y C 2.463 178.405 175.900 0.071 0.000 1.119 598 Y CA 0.201 58.292 58.100 -0.016 0.000 1.162 598 Y CB 0.272 38.697 38.460 -0.058 0.000 1.046 598 Y HN 0.015 nan 8.280 nan 0.000 0.538 599 C N -0.736 118.673 119.300 0.182 0.000 2.912 599 C HA 0.123 4.073 4.460 -0.850 0.000 0.274 599 C C 0.338 175.376 174.990 0.081 0.000 1.248 599 C CA -0.689 58.403 59.018 0.123 0.000 1.694 599 C CB -0.852 26.935 27.740 0.079 0.000 2.024 599 C HN 0.261 nan 8.230 nan 0.000 0.605 600 D N 1.848 122.287 120.400 0.066 0.000 2.472 600 D HA 0.009 4.138 4.640 -0.850 0.000 0.237 600 D C 1.089 177.430 176.300 0.069 0.000 1.141 600 D CA 0.462 54.489 54.000 0.045 0.000 0.875 600 D CB 0.476 41.300 40.800 0.039 0.000 1.192 600 D HN 0.209 nan 8.370 nan 0.000 0.450 601 N N 0.378 119.107 118.700 0.049 0.000 2.309 601 N HA -0.130 4.100 4.740 -0.850 0.000 0.182 601 N C 1.224 176.765 175.510 0.051 0.000 1.018 601 N CA 0.625 53.707 53.050 0.053 0.000 0.876 601 N CB -0.018 38.493 38.487 0.041 0.000 0.972 601 N HN 0.373 nan 8.380 nan 0.000 0.434 602 S N -0.497 115.232 115.700 0.048 0.000 2.605 602 S HA 0.258 4.218 4.470 -0.850 0.000 0.217 602 S C 1.061 175.695 174.600 0.056 0.000 0.958 602 S CA -0.344 57.882 58.200 0.044 0.000 0.919 602 S CB 0.674 63.898 63.200 0.040 0.000 0.780 602 S HN -0.006 nan 8.310 nan 0.000 0.507 603 R N 0.243 120.795 120.500 0.087 0.000 2.893 603 R HA 0.406 4.235 4.340 -0.850 0.000 0.159 603 R C 0.681 177.047 176.300 0.111 0.000 1.366 603 R CA -0.615 55.568 56.100 0.139 0.000 0.929 603 R CB -1.086 29.355 30.300 0.234 0.000 1.796 603 R HN 0.270 nan 8.270 nan 0.000 0.464 604 Y N 1.620 122.030 120.300 0.183 0.000 2.574 604 Y HA -0.111 3.928 4.550 -0.852 0.000 0.294 604 Y C 0.609 176.581 175.900 0.120 0.000 1.142 604 Y CA 0.870 59.074 58.100 0.173 0.000 1.314 604 Y CB -0.595 38.034 38.460 0.281 0.000 0.991 604 Y HN 0.515 nan 8.280 nan 0.000 0.555 605 N N 1.069 119.906 118.700 0.228 0.000 2.684 605 N HA -0.236 3.994 4.740 -0.850 0.000 0.284 605 N C 0.175 175.777 175.510 0.153 0.000 1.067 605 N CA 0.831 53.975 53.050 0.157 0.000 0.791 605 N CB -1.074 37.474 38.487 0.102 0.000 0.934 605 N HN 0.648 nan 8.380 nan 0.000 0.566 606 I N -1.854 118.817 120.570 0.168 0.000 3.941 606 I HA 0.151 3.811 4.170 -0.850 0.000 0.335 606 I C 1.288 177.495 176.117 0.151 0.000 1.402 606 I CA -0.596 60.784 61.300 0.132 0.000 1.112 606 I CB -0.074 37.972 38.000 0.076 0.000 1.043 606 I HN 0.211 nan 8.210 nan 0.000 0.395 607 L N 1.109 122.439 121.223 0.178 0.000 2.012 607 L HA -0.166 3.663 4.340 -0.850 0.000 0.210 607 L C 2.612 179.665 176.870 0.305 0.000 1.073 607 L CA 1.895 56.877 54.840 0.236 0.000 0.748 607 L CB -0.465 41.717 42.059 0.205 0.000 0.891 607 L HN 0.374 nan 8.230 nan 0.000 0.431 608 E N -0.090 120.269 120.200 0.266 0.000 2.058 608 E HA -0.265 3.575 4.350 -0.850 0.000 0.194 608 E C 2.031 178.668 176.600 0.062 0.000 0.997 608 E CA 1.576 58.077 56.400 0.168 0.000 0.801 608 E CB -0.086 29.672 29.700 0.095 0.000 0.746 608 E HN 0.540 nan 8.360 nan 0.000 0.450 609 E N 0.296 120.533 120.200 0.061 0.000 2.049 609 E HA -0.205 3.635 4.350 -0.850 0.000 0.198 609 E C 2.216 178.824 176.600 0.012 0.000 1.007 609 E CA 1.588 57.996 56.400 0.013 0.000 0.809 609 E CB -0.118 29.598 29.700 0.027 0.000 0.749 609 E HN 0.069 nan 8.360 nan 0.000 0.450 610 V N 1.286 121.273 119.914 0.122 0.000 2.407 610 V HA -0.268 3.342 4.120 -0.850 0.000 0.248 610 V C 2.283 178.475 176.094 0.163 0.000 1.055 610 V CA 1.694 64.142 62.300 0.247 0.000 1.049 610 V CB -0.793 31.271 31.823 0.403 0.000 0.662 610 V HN 0.346 nan 8.190 nan 0.000 0.455 611 A N 0.024 122.940 122.820 0.161 0.000 1.883 611 A HA -0.255 3.555 4.320 -0.850 0.000 0.217 611 A C 2.314 179.842 177.584 -0.094 0.000 1.186 611 A CA 2.095 54.203 52.037 0.118 0.000 0.624 611 A CB -0.434 18.649 19.000 0.138 0.000 0.822 611 A HN 0.545 nan 8.150 nan 0.000 0.444 612 K N -0.147 120.156 120.400 -0.161 0.000 2.002 612 K HA -0.126 3.684 4.320 -0.850 0.000 0.209 612 K C 1.910 178.307 176.600 -0.338 0.000 1.048 612 K CA 1.624 57.770 56.287 -0.235 0.000 0.930 612 K CB -0.221 32.157 32.500 -0.203 0.000 0.714 612 K HN 0.380 nan 8.250 nan 0.000 0.438 613 K N 0.273 120.381 120.400 -0.488 0.000 2.442 613 K HA -0.057 3.753 4.320 -0.850 0.000 0.198 613 K C 1.769 177.751 176.600 -1.030 0.000 1.044 613 K CA 0.955 56.672 56.287 -0.950 0.000 0.948 613 K CB 0.003 31.557 32.500 -1.577 0.000 0.762 613 K HN 0.230 nan 8.250 nan 0.000 0.472 614 M N -0.187 119.096 119.600 -0.527 0.000 2.465 614 M HA -0.011 3.958 4.480 -0.850 0.000 0.249 614 M C -0.257 175.904 176.300 -0.233 0.000 1.130 614 M CA 0.201 55.320 55.300 -0.301 0.000 1.067 614 M CB 0.088 32.685 32.600 -0.005 0.000 1.394 614 M HN 0.012 nan 8.290 nan 0.000 0.483 615 D N 2.061 122.317 120.400 -0.240 0.000 2.746 615 D HA -0.129 4.001 4.640 -0.850 0.000 0.241 615 D C -1.506 174.722 176.300 -0.120 0.000 1.140 615 D CA 0.373 54.261 54.000 -0.186 0.000 0.707 615 D CB -0.764 39.926 40.800 -0.183 0.000 1.034 615 D HN 0.192 nan 8.370 nan 0.000 0.423 616 L N -0.636 120.528 121.223 -0.100 0.000 2.330 616 L HA 0.633 4.463 4.340 -0.850 0.000 0.271 616 L C 0.567 177.369 176.870 -0.112 0.000 1.013 616 L CA -1.227 53.588 54.840 -0.041 0.000 0.816 616 L CB 0.803 42.906 42.059 0.072 0.000 1.287 616 L HN -0.079 nan 8.230 nan 0.000 0.435 617 D N 1.253 121.615 120.400 -0.065 0.000 2.412 617 D HA 0.142 4.272 4.640 -0.850 0.000 0.257 617 D C 0.287 176.445 176.300 -0.236 0.000 1.217 617 D CA 0.657 54.592 54.000 -0.109 0.000 0.897 617 D CB 0.604 41.389 40.800 -0.024 0.000 1.132 617 D HN 0.582 nan 8.370 nan 0.000 0.493 618 M N 2.945 122.266 119.600 -0.466 0.000 2.404 618 M HA 0.184 4.154 4.480 -0.850 0.000 0.271 618 M C 1.596 177.695 176.300 -0.335 0.000 1.128 618 M CA -0.219 54.533 55.300 -0.913 0.000 0.982 618 M CB 0.484 32.370 32.600 -1.191 0.000 1.445 618 M HN 0.294 nan 8.290 nan 0.000 0.495 619 R N 1.677 122.092 120.500 -0.142 0.000 2.062 619 R HA -0.020 3.810 4.340 -0.850 0.000 0.229 619 R C 0.195 176.530 176.300 0.058 0.000 1.128 619 R CA 0.979 57.056 56.100 -0.037 0.000 0.960 619 R CB 0.000 30.281 30.300 -0.031 0.000 0.855 619 R HN 0.338 nan 8.270 nan 0.000 0.432 620 K N 0.130 120.595 120.400 0.109 0.000 2.270 620 K HA 0.244 4.053 4.320 -0.850 0.000 0.255 620 K C 0.512 177.268 176.600 0.261 0.000 0.936 620 K CA -0.368 56.008 56.287 0.149 0.000 0.809 620 K CB 1.857 34.416 32.500 0.097 0.000 1.131 620 K HN -0.129 nan 8.250 nan 0.000 0.427 621 T N -2.031 112.647 114.554 0.207 0.000 2.915 621 T HA -0.190 3.650 4.350 -0.850 0.000 0.269 621 T C 1.763 176.504 174.700 0.069 0.000 1.071 621 T CA 1.361 63.546 62.100 0.141 0.000 1.132 621 T CB -0.473 68.425 68.868 0.051 0.000 0.878 621 T HN 0.629 nan 8.240 nan 0.000 0.479 622 S N 2.015 117.762 115.700 0.079 0.000 2.595 622 S HA -0.053 3.906 4.470 -0.850 0.000 0.235 622 S C 2.005 176.646 174.600 0.069 0.000 0.974 622 S CA 0.723 58.955 58.200 0.053 0.000 0.942 622 S CB -0.855 62.373 63.200 0.046 0.000 0.766 622 S HN 0.762 nan 8.310 nan 0.000 0.536 623 S N 1.451 117.227 115.700 0.126 0.000 2.593 623 S HA 0.273 4.232 4.470 -0.850 0.000 0.217 623 S C 0.901 175.576 174.600 0.125 0.000 0.966 623 S CA -0.052 58.233 58.200 0.142 0.000 0.914 623 S CB -0.954 62.369 63.200 0.206 0.000 0.776 623 S HN 0.603 nan 8.310 nan 0.000 0.523 624 L N 1.010 122.261 121.223 0.047 0.000 3.737 624 L HA -0.187 3.643 4.340 -0.850 0.000 0.418 624 L C 1.681 178.531 176.870 -0.032 0.000 1.216 624 L CA 0.745 55.552 54.840 -0.055 0.000 0.915 624 L CB -2.480 39.568 42.059 -0.018 0.000 1.834 624 L HN 0.738 nan 8.230 nan 0.000 0.943 625 W N -0.048 121.270 121.300 0.030 0.000 2.374 625 W HA -0.135 4.014 4.660 -0.851 0.000 0.288 625 W C 1.752 178.300 176.519 0.049 0.000 1.218 625 W CA 1.208 58.576 57.345 0.038 0.000 1.245 625 W CB -0.691 28.784 29.460 0.026 0.000 1.126 625 W HN 0.266 nan 8.180 nan 0.000 0.545 626 K N 1.063 120.931 120.400 -0.887 0.000 2.057 626 K HA -0.173 3.637 4.320 -0.850 0.000 0.207 626 K C 1.524 177.978 176.600 -0.244 0.000 1.049 626 K CA 2.417 58.255 56.287 -0.747 0.000 0.931 626 K CB -0.299 31.622 32.500 -0.965 0.000 0.714 626 K HN 0.065 nan 8.250 nan 0.000 0.440 627 D N 0.468 120.750 120.400 -0.196 0.000 2.097 627 D HA -0.146 3.984 4.640 -0.850 0.000 0.197 627 D C 1.987 178.294 176.300 0.011 0.000 0.984 627 D CA 1.063 55.016 54.000 -0.078 0.000 0.826 627 D CB -0.020 40.738 40.800 -0.070 0.000 0.973 627 D HN 0.190 nan 8.370 nan 0.000 0.460 628 Q N 0.268 120.102 119.800 0.057 0.000 2.061 628 Q HA -0.137 3.692 4.340 -0.850 0.000 0.204 628 Q C 2.315 178.419 176.000 0.173 0.000 0.984 628 Q CA 1.452 57.330 55.803 0.124 0.000 0.846 628 Q CB -0.224 28.611 28.738 0.162 0.000 0.902 628 Q HN 0.306 nan 8.270 nan 0.000 0.421 629 A N 0.792 123.736 122.820 0.206 0.000 1.902 629 A HA -0.186 3.624 4.320 -0.850 0.000 0.217 629 A C 2.054 179.766 177.584 0.212 0.000 1.181 629 A CA 1.186 53.383 52.037 0.267 0.000 0.623 629 A CB -0.670 18.524 19.000 0.323 0.000 0.818 629 A HN 0.350 nan 8.150 nan 0.000 0.443 630 L N 0.132 121.428 121.223 0.123 0.000 2.012 630 L HA -0.155 3.675 4.340 -0.850 0.000 0.210 630 L C 2.419 179.340 176.870 0.086 0.000 1.073 630 L CA 2.127 57.018 54.840 0.084 0.000 0.748 630 L CB -0.562 41.502 42.059 0.009 0.000 0.891 630 L HN 0.179 nan 8.230 nan 0.000 0.431 631 V N -0.219 119.743 119.914 0.081 0.000 2.287 631 V HA -0.267 3.343 4.120 -0.850 0.000 0.248 631 V C 2.647 178.792 176.094 0.084 0.000 1.053 631 V CA 1.888 64.233 62.300 0.074 0.000 1.027 631 V CB -0.828 31.041 31.823 0.077 0.000 0.646 631 V HN 0.462 nan 8.190 nan 0.000 0.447 632 E N 0.013 120.297 120.200 0.140 0.000 2.110 632 E HA -0.148 3.692 4.350 -0.850 0.000 0.193 632 E C 2.137 178.794 176.600 0.097 0.000 0.988 632 E CA 1.287 57.784 56.400 0.161 0.000 0.804 632 E CB -0.353 29.498 29.700 0.252 0.000 0.745 632 E HN 0.595 nan 8.360 nan 0.000 0.458 633 I N 1.086 121.763 120.570 0.178 0.000 2.315 633 I HA -0.269 3.391 4.170 -0.850 0.000 0.248 633 I C 1.599 177.771 176.117 0.091 0.000 1.117 633 I CA 1.037 62.471 61.300 0.222 0.000 1.404 633 I CB -0.268 37.932 38.000 0.333 0.000 1.071 633 I HN 0.052 nan 8.210 nan 0.000 0.419 634 N N 0.715 119.440 118.700 0.042 0.000 2.331 634 N HA -0.011 4.218 4.740 -0.850 0.000 0.180 634 N C 1.845 177.323 175.510 -0.054 0.000 1.019 634 N CA 0.833 53.876 53.050 -0.012 0.000 0.881 634 N CB 0.008 38.487 38.487 -0.012 0.000 0.972 634 N HN 0.272 nan 8.380 nan 0.000 0.435 635 I N 0.248 120.757 120.570 -0.101 0.000 2.353 635 I HA -0.180 3.480 4.170 -0.850 0.000 0.248 635 I C 2.148 178.075 176.117 -0.317 0.000 1.119 635 I CA 0.557 61.736 61.300 -0.201 0.000 1.417 635 I CB -0.165 37.668 38.000 -0.278 0.000 1.078 635 I HN 0.167 nan 8.210 nan 0.000 0.421 636 A N 0.370 122.941 122.820 -0.414 0.000 1.873 636 A HA -0.134 3.676 4.320 -0.850 0.000 0.215 636 A C 2.405 179.947 177.584 -0.070 0.000 1.186 636 A CA 1.429 53.203 52.037 -0.439 0.000 0.616 636 A CB -0.883 17.640 19.000 -0.795 0.000 0.823 636 A HN 0.205 nan 8.150 nan 0.000 0.442 637 V N 0.310 120.225 119.914 0.002 0.000 2.255 637 V HA -0.286 3.324 4.120 -0.850 0.000 0.247 637 V C 2.571 178.711 176.094 0.077 0.000 1.051 637 V CA 2.143 64.489 62.300 0.076 0.000 1.018 637 V CB -0.790 30.994 31.823 -0.065 0.000 0.641 637 V HN 0.581 nan 8.190 nan 0.000 0.445 638 L N -1.463 119.756 121.223 -0.006 0.000 2.191 638 L HA -0.200 3.630 4.340 -0.850 0.000 0.212 638 L C 2.425 179.332 176.870 0.062 0.000 1.103 638 L CA 1.731 56.576 54.840 0.008 0.000 0.769 638 L CB -0.611 41.440 42.059 -0.014 0.000 0.908 638 L HN 0.459 nan 8.230 nan 0.000 0.438 639 Y N 0.292 120.546 120.300 -0.078 0.000 2.206 639 Y HA -0.171 3.869 4.550 -0.850 0.000 0.292 639 Y C 2.742 178.625 175.900 -0.028 0.000 1.123 639 Y CA 1.527 59.569 58.100 -0.097 0.000 1.142 639 Y CB -0.113 38.214 38.460 -0.221 0.000 1.006 639 Y HN 0.018 nan 8.280 nan 0.000 0.518 640 S N 0.181 115.881 115.700 -0.001 0.000 2.382 640 S HA -0.153 3.807 4.470 -0.850 0.000 0.228 640 S C 1.751 176.309 174.600 -0.070 0.000 1.027 640 S CA 1.503 59.672 58.200 -0.051 0.000 0.991 640 S CB -0.648 62.619 63.200 0.112 0.000 0.823 640 S HN 0.428 nan 8.310 nan 0.000 0.469 641 F N 1.922 121.812 119.950 -0.100 0.000 2.163 641 F HA -0.025 3.991 4.527 -0.851 0.000 0.297 641 F C 2.642 178.375 175.800 -0.113 0.000 1.094 641 F CA 0.995 58.954 58.000 -0.069 0.000 1.290 641 F CB -0.502 38.482 39.000 -0.026 0.000 1.017 641 F HN 0.189 nan 8.300 nan 0.000 0.483 642 Q N -0.929 118.890 119.800 0.032 0.000 2.224 642 Q HA -0.120 3.710 4.340 -0.850 0.000 0.203 642 Q C 2.232 178.131 176.000 -0.167 0.000 0.970 642 Q CA 1.460 57.225 55.803 -0.064 0.000 0.865 642 Q CB -0.255 28.440 28.738 -0.072 0.000 0.922 642 Q HN 0.271 nan 8.270 nan 0.000 0.445 643 S N 1.027 116.549 115.700 -0.296 0.000 2.414 643 S HA -0.074 3.885 4.470 -0.850 0.000 0.227 643 S C 0.755 175.230 174.600 -0.208 0.000 1.022 643 S CA 0.973 58.970 58.200 -0.339 0.000 0.958 643 S CB 0.055 62.904 63.200 -0.585 0.000 0.797 643 S HN 0.319 nan 8.310 nan 0.000 0.493 644 D N 0.992 121.279 120.400 -0.189 0.000 2.328 644 D HA 0.164 4.293 4.640 -0.850 0.000 0.226 644 D C -0.130 176.097 176.300 -0.121 0.000 1.066 644 D CA 0.091 53.998 54.000 -0.156 0.000 0.861 644 D CB -0.122 40.557 40.800 -0.201 0.000 0.912 644 D HN 0.231 nan 8.370 nan 0.000 0.521 645 K N -0.544 119.794 120.400 -0.103 0.000 3.150 645 K HA -0.144 3.666 4.320 -0.850 0.000 0.267 645 K C -0.951 175.617 176.600 -0.054 0.000 1.028 645 K CA 0.093 56.336 56.287 -0.074 0.000 0.753 645 K CB -1.710 30.749 32.500 -0.069 0.000 1.288 645 K HN 0.053 nan 8.250 nan 0.000 0.473 646 V N 0.999 120.898 119.914 -0.026 0.000 2.448 646 V HA 0.167 3.777 4.120 -0.850 0.000 0.295 646 V C 0.759 176.943 176.094 0.150 0.000 1.025 646 V CA -0.788 61.538 62.300 0.045 0.000 0.859 646 V CB 1.969 33.769 31.823 -0.037 0.000 0.988 646 V HN 0.260 nan 8.190 nan 0.000 0.431 647 T N 6.332 120.930 114.554 0.072 0.000 2.934 647 T HA 0.448 4.287 4.350 -0.850 0.000 0.306 647 T C -0.236 174.514 174.700 0.083 0.000 1.042 647 T CA 0.787 62.855 62.100 -0.054 0.000 1.145 647 T CB 0.134 68.830 68.868 -0.287 0.000 0.982 647 T HN 0.612 nan 8.240 nan 0.000 0.544 648 I N 2.193 122.751 120.570 -0.021 0.000 2.800 648 I HA 0.557 4.217 4.170 -0.850 0.000 0.294 648 I C -1.699 174.428 176.117 0.016 0.000 1.538 648 I CA -0.899 60.422 61.300 0.035 0.000 1.010 648 I CB 1.735 39.681 38.000 -0.091 0.000 1.381 648 I HN 0.475 nan 8.210 nan 0.000 0.462 649 V N 6.325 126.302 119.914 0.106 0.000 2.735 649 V HA 0.517 4.127 4.120 -0.850 0.000 0.310 649 V C -1.081 175.055 176.094 0.069 0.000 1.061 649 V CA -0.379 61.982 62.300 0.101 0.000 0.913 649 V CB 2.056 34.010 31.823 0.218 0.000 1.005 649 V HN 0.804 nan 8.190 nan 0.000 0.428 650 D N 5.358 125.780 120.400 0.037 0.000 2.313 650 D HA 0.102 4.232 4.640 -0.850 0.000 0.247 650 D C 1.042 177.333 176.300 -0.015 0.000 1.094 650 D CA -0.105 53.903 54.000 0.013 0.000 0.925 650 D CB 0.864 41.646 40.800 -0.030 0.000 1.188 650 D HN 0.840 nan 8.370 nan 0.000 0.430 651 H N 1.054 120.063 119.070 -0.101 0.000 2.457 651 H HA -0.188 3.857 4.556 -0.851 0.000 0.297 651 H C 1.160 176.397 175.328 -0.152 0.000 1.092 651 H CA 1.289 57.243 56.048 -0.157 0.000 1.309 651 H CB -0.669 28.941 29.762 -0.254 0.000 1.382 651 H HN 0.543 nan 8.280 nan 0.000 0.535 652 H N 0.581 119.427 119.070 -0.373 0.000 2.326 652 H HA -0.076 3.970 4.556 -0.850 0.000 0.301 652 H C 2.524 177.820 175.328 -0.053 0.000 1.081 652 H CA 1.484 57.414 56.048 -0.196 0.000 1.334 652 H CB -0.142 29.470 29.762 -0.250 0.000 1.385 652 H HN 0.425 nan 8.280 nan 0.000 0.504 653 S N 0.454 116.196 115.700 0.071 0.000 2.355 653 S HA -0.084 3.876 4.470 -0.850 0.000 0.222 653 S C 2.442 177.105 174.600 0.103 0.000 1.031 653 S CA 1.073 59.321 58.200 0.079 0.000 0.993 653 S CB -0.279 62.959 63.200 0.063 0.000 0.859 653 S HN 0.453 nan 8.310 nan 0.000 0.453 654 A N 1.020 123.903 122.820 0.104 0.000 1.883 654 A HA -0.104 3.706 4.320 -0.850 0.000 0.217 654 A C 2.490 180.163 177.584 0.149 0.000 1.186 654 A CA 2.540 54.657 52.037 0.133 0.000 0.624 654 A CB -1.726 17.343 19.000 0.115 0.000 0.822 654 A HN 0.797 nan 8.150 nan 0.000 0.444 655 T N -2.147 112.481 114.554 0.123 0.000 2.867 655 T HA -0.120 3.719 4.350 -0.850 0.000 0.268 655 T C 1.716 176.535 174.700 0.198 0.000 1.057 655 T CA 1.435 63.631 62.100 0.159 0.000 1.136 655 T CB -0.286 68.647 68.868 0.108 0.000 0.874 655 T HN 0.647 nan 8.240 nan 0.000 0.466 656 E N 1.171 121.463 120.200 0.153 0.000 2.077 656 E HA -0.123 3.717 4.350 -0.850 0.000 0.193 656 E C 2.248 178.930 176.600 0.137 0.000 0.989 656 E CA 1.226 57.706 56.400 0.133 0.000 0.800 656 E CB -0.225 29.536 29.700 0.102 0.000 0.746 656 E HN 0.531 nan 8.360 nan 0.000 0.452 657 S N 0.103 115.895 115.700 0.154 0.000 2.383 657 S HA -0.120 3.840 4.470 -0.850 0.000 0.227 657 S C 1.455 176.173 174.600 0.195 0.000 1.026 657 S CA 0.896 59.188 58.200 0.154 0.000 0.981 657 S CB -0.385 62.910 63.200 0.158 0.000 0.818 657 S HN 0.368 nan 8.310 nan 0.000 0.472 658 F N 2.479 122.488 119.950 0.099 0.000 2.134 658 F HA -0.076 3.941 4.527 -0.850 0.000 0.299 658 F C 1.834 177.720 175.800 0.144 0.000 1.097 658 F CA 0.920 58.996 58.000 0.127 0.000 1.264 658 F CB -0.286 38.770 39.000 0.093 0.000 1.001 658 F HN 0.086 nan 8.300 nan 0.000 0.479 659 I N 0.637 121.260 120.570 0.088 0.000 2.226 659 I HA -0.300 3.360 4.170 -0.850 0.000 0.245 659 I C 2.416 178.494 176.117 -0.065 0.000 1.100 659 I CA 1.474 62.768 61.300 -0.011 0.000 1.374 659 I CB -1.358 36.690 38.000 0.079 0.000 1.057 659 I HN 0.218 nan 8.210 nan 0.000 0.413 660 K N 0.088 120.487 120.400 -0.001 0.000 2.057 660 K HA -0.265 3.545 4.320 -0.850 0.000 0.207 660 K C 2.360 178.948 176.600 -0.020 0.000 1.049 660 K CA 1.609 57.897 56.287 0.003 0.000 0.931 660 K CB -0.226 32.300 32.500 0.043 0.000 0.714 660 K HN 0.277 nan 8.250 nan 0.000 0.440 661 H N 0.359 119.352 119.070 -0.128 0.000 2.353 661 H HA -0.060 3.986 4.556 -0.850 0.000 0.300 661 H C 1.975 177.169 175.328 -0.224 0.000 1.090 661 H CA 2.214 58.168 56.048 -0.158 0.000 1.327 661 H CB -0.041 29.615 29.762 -0.177 0.000 1.383 661 H HN 0.151 nan 8.280 nan 0.000 0.508 662 M N 0.083 119.407 119.600 -0.459 0.000 2.080 662 M HA -0.179 3.790 4.480 -0.850 0.000 0.260 662 M C 2.114 178.341 176.300 -0.122 0.000 1.068 662 M CA 2.163 57.239 55.300 -0.373 0.000 1.109 662 M CB -0.127 32.262 32.600 -0.351 0.000 1.342 662 M HN 0.479 nan 8.290 nan 0.000 0.405 663 E N -0.090 120.034 120.200 -0.127 0.000 2.077 663 E HA -0.186 3.654 4.350 -0.850 0.000 0.193 663 E C 1.692 178.274 176.600 -0.029 0.000 0.989 663 E CA 1.051 57.412 56.400 -0.064 0.000 0.800 663 E CB -0.303 29.358 29.700 -0.066 0.000 0.746 663 E HN 0.526 nan 8.360 nan 0.000 0.452 664 N N 1.056 119.709 118.700 -0.078 0.000 2.084 664 N HA -0.147 4.082 4.740 -0.850 0.000 0.190 664 N C 1.690 177.145 175.510 -0.091 0.000 1.030 664 N CA 0.932 53.944 53.050 -0.062 0.000 0.849 664 N CB -0.173 38.289 38.487 -0.042 0.000 1.012 664 N HN 0.171 nan 8.380 nan 0.000 0.423 665 E N 0.150 120.221 120.200 -0.215 0.000 2.153 665 E HA -0.130 3.709 4.350 -0.850 0.000 0.194 665 E C 1.809 178.315 176.600 -0.157 0.000 0.988 665 E CA 0.698 56.947 56.400 -0.251 0.000 0.811 665 E CB -0.327 29.101 29.700 -0.454 0.000 0.746 665 E HN 0.494 nan 8.360 nan 0.000 0.466 666 Y N 1.272 121.481 120.300 -0.152 0.000 2.220 666 Y HA -0.141 3.899 4.550 -0.850 0.000 0.291 666 Y C 2.546 178.410 175.900 -0.061 0.000 1.129 666 Y CA 1.781 59.829 58.100 -0.087 0.000 1.161 666 Y CB -0.058 38.358 38.460 -0.072 0.000 0.997 666 Y HN 0.071 nan 8.280 nan 0.000 0.522 667 R N -1.809 118.742 120.500 0.085 0.000 2.275 667 R HA 0.022 3.852 4.340 -0.850 0.000 0.199 667 R C 1.385 177.688 176.300 0.004 0.000 0.989 667 R CA 1.436 57.560 56.100 0.040 0.000 1.016 667 R CB -0.893 29.424 30.300 0.029 0.000 0.918 667 R HN 0.243 nan 8.270 nan 0.000 0.473 668 C N -0.706 118.583 119.300 -0.020 0.000 2.689 668 C HA 0.349 4.298 4.460 -0.850 0.000 0.336 668 C C 2.170 177.131 174.990 -0.048 0.000 1.304 668 C CA -0.168 58.836 59.018 -0.024 0.000 1.860 668 C CB -0.102 27.633 27.740 -0.008 0.000 2.405 668 C HN 0.554 nan 8.230 nan 0.000 0.557 669 R N -0.046 120.397 120.500 -0.094 0.000 2.487 669 R HA 0.294 4.124 4.340 -0.850 0.000 0.272 669 R C 1.259 177.467 176.300 -0.154 0.000 0.928 669 R CA 0.925 56.954 56.100 -0.119 0.000 1.077 669 R CB 0.390 30.600 30.300 -0.149 0.000 1.265 669 R HN 0.411 nan 8.270 nan 0.000 0.537 670 G N -0.415 108.283 108.800 -0.169 0.000 2.141 670 G HA2 -0.150 3.300 3.960 -0.850 0.000 0.242 670 G HA3 -0.150 3.300 3.960 -0.850 0.000 0.242 670 G C 0.173 174.827 174.900 -0.409 0.000 0.982 670 G CA 0.003 44.986 45.100 -0.194 0.000 0.662 670 G HN 0.823 nan 8.290 nan 0.000 0.527 671 G N -2.377 106.033 108.800 -0.651 0.000 2.324 671 G HA2 0.550 4.000 3.960 -0.850 0.000 0.293 671 G HA3 0.550 4.000 3.960 -0.850 0.000 0.293 671 G C -0.903 173.609 174.900 -0.647 0.000 1.297 671 G CA 0.506 44.963 45.100 -1.072 0.000 0.853 671 G HN 1.936 nan 8.290 nan 0.000 0.535 672 C N 1.956 121.012 119.300 -0.407 0.000 3.029 672 C HA 0.612 4.562 4.460 -0.850 0.000 0.396 672 C C -2.622 172.298 174.990 -0.116 0.000 1.072 672 C CA -0.958 57.951 59.018 -0.181 0.000 1.269 672 C CB 0.907 28.567 27.740 -0.134 0.000 1.684 672 C HN 0.724 nan 8.230 nan 0.000 0.510 673 P HA 0.413 nan 4.420 nan 0.000 0.267 673 P C -0.587 176.620 177.300 -0.155 0.000 1.205 673 P CA 0.605 63.343 63.100 -0.604 0.000 0.765 673 P CB 1.151 32.314 31.700 -0.895 0.000 0.828 674 A N 2.578 125.374 122.820 -0.040 0.000 2.488 674 A HA 0.412 4.221 4.320 -0.850 0.000 0.298 674 A C -1.066 176.576 177.584 0.096 0.000 1.044 674 A CA -0.558 51.547 52.037 0.113 0.000 0.693 674 A CB 1.323 20.529 19.000 0.344 0.000 1.272 674 A HN 0.449 nan 8.150 nan 0.000 0.402 675 D N 1.972 122.415 120.400 0.072 0.000 2.467 675 D HA 0.139 4.268 4.640 -0.850 0.000 0.220 675 D C 0.819 177.251 176.300 0.219 0.000 1.103 675 D CA -0.518 53.558 54.000 0.127 0.000 0.886 675 D CB 0.267 41.095 40.800 0.046 0.000 1.025 675 D HN 0.589 nan 8.370 nan 0.000 0.514 676 W N 3.809 125.151 121.300 0.070 0.000 2.305 676 W HA -0.299 3.851 4.660 -0.850 0.000 0.308 676 W C 1.718 178.279 176.519 0.071 0.000 1.226 676 W CA 1.382 58.760 57.345 0.055 0.000 1.253 676 W CB -0.015 29.457 29.460 0.020 0.000 1.146 676 W HN 0.306 nan 8.180 nan 0.000 0.507 677 V N -0.657 119.556 119.914 0.498 0.000 2.469 677 V HA -0.319 3.291 4.120 -0.850 0.000 0.251 677 V C 1.535 177.751 176.094 0.204 0.000 1.064 677 V CA 2.111 64.646 62.300 0.391 0.000 1.066 677 V CB -0.940 31.118 31.823 0.393 0.000 0.667 677 V HN 0.317 nan 8.190 nan 0.000 0.461 678 W N -1.436 119.853 121.300 -0.018 0.000 2.762 678 W HA 0.246 4.395 4.660 -0.852 0.000 0.265 678 W C 2.168 178.584 176.519 -0.171 0.000 1.263 678 W CA -0.063 57.240 57.345 -0.070 0.000 1.411 678 W CB -0.050 29.389 29.460 -0.034 0.000 1.065 678 W HN 0.074 nan 8.180 nan 0.000 0.609 679 I N -0.051 120.497 120.570 -0.037 0.000 2.353 679 I HA -0.081 3.579 4.170 -0.850 0.000 0.248 679 I C 0.630 176.552 176.117 -0.324 0.000 1.119 679 I CA 0.822 61.972 61.300 -0.250 0.000 1.417 679 I CB -1.528 36.250 38.000 -0.370 0.000 1.078 679 I HN -0.412 nan 8.210 nan 0.000 0.421 680 V N 3.968 123.595 119.914 -0.478 0.000 2.479 680 V HA 0.078 3.688 4.120 -0.850 0.000 0.281 680 V C -1.857 174.058 176.094 -0.299 0.000 1.031 680 V CA -1.070 60.933 62.300 -0.495 0.000 1.038 680 V CB 0.018 31.301 31.823 -0.900 0.000 0.981 680 V HN 0.128 nan 8.190 nan 0.000 0.478 681 P HA 0.075 nan 4.420 nan 0.000 0.267 681 P C -1.819 175.345 177.300 -0.227 0.000 1.201 681 P CA -0.884 62.087 63.100 -0.215 0.000 0.775 681 P CB 0.022 31.594 31.700 -0.213 0.000 0.854 682 P HA -0.003 nan 4.420 nan 0.000 0.242 682 P C 0.023 177.202 177.300 -0.202 0.000 1.197 682 P CA 1.174 64.149 63.100 -0.208 0.000 0.765 682 P CB -0.013 31.561 31.700 -0.210 0.000 0.936 683 M N -5.222 114.219 119.600 -0.266 0.000 2.531 683 M HA 0.531 4.501 4.480 -0.850 0.000 0.286 683 M C -0.209 175.952 176.300 -0.232 0.000 1.232 683 M CA -0.679 54.478 55.300 -0.239 0.000 0.877 683 M CB 1.917 34.356 32.600 -0.268 0.000 1.726 683 M HN -0.394 nan 8.290 nan 0.000 0.463 684 S N 0.678 116.303 115.700 -0.124 0.000 3.477 684 S HA -0.190 3.770 4.470 -0.850 0.000 0.357 684 S C 1.159 175.716 174.600 -0.071 0.000 1.083 684 S CA 0.955 59.124 58.200 -0.051 0.000 1.042 684 S CB -1.830 61.416 63.200 0.077 0.000 0.911 684 S HN 1.213 nan 8.310 nan 0.000 0.490 685 G N 2.242 110.972 108.800 -0.117 0.000 2.681 685 G HA2 -0.367 3.082 3.960 -0.850 0.000 0.220 685 G HA3 -0.367 3.082 3.960 -0.850 0.000 0.220 685 G C 1.492 176.260 174.900 -0.221 0.000 1.210 685 G CA 1.723 46.761 45.100 -0.104 0.000 0.783 685 G HN 1.279 nan 8.290 nan 0.000 0.609 686 S N 0.862 116.171 115.700 -0.653 0.000 2.507 686 S HA -0.016 3.944 4.470 -0.850 0.000 0.235 686 S C 2.180 176.720 174.600 -0.099 0.000 0.988 686 S CA 1.134 58.811 58.200 -0.870 0.000 0.944 686 S CB -0.445 62.099 63.200 -1.092 0.000 0.762 686 S HN 0.793 nan 8.310 nan 0.000 0.526 687 I N 0.740 121.308 120.570 -0.003 0.000 3.684 687 I HA 0.212 3.871 4.170 -0.850 0.000 0.304 687 I C 0.446 176.691 176.117 0.214 0.000 1.278 687 I CA -0.133 61.247 61.300 0.133 0.000 1.272 687 I CB -0.731 37.355 38.000 0.144 0.000 1.029 687 I HN 0.235 nan 8.210 nan 0.000 0.458 688 T N -1.428 113.242 114.554 0.193 0.000 2.859 688 T HA 0.441 4.281 4.350 -0.850 0.000 0.281 688 T C -1.460 173.407 174.700 0.278 0.000 1.005 688 T CA -1.948 60.277 62.100 0.209 0.000 1.025 688 T CB 1.740 70.682 68.868 0.123 0.000 0.977 688 T HN -0.081 nan 8.240 nan 0.000 0.458 689 P HA -0.116 nan 4.420 nan 0.000 0.219 689 P C 1.747 179.243 177.300 0.327 0.000 1.146 689 P CA 1.078 64.360 63.100 0.303 0.000 0.808 689 P CB -0.317 31.506 31.700 0.205 0.000 0.779 690 V N -4.064 115.996 119.914 0.242 0.000 2.759 690 V HA -0.163 3.446 4.120 -0.850 0.000 0.256 690 V C 2.367 178.560 176.094 0.165 0.000 1.080 690 V CA 1.055 63.468 62.300 0.188 0.000 1.101 690 V CB -2.189 29.672 31.823 0.064 0.000 0.698 690 V HN -0.111 nan 8.190 nan 0.000 0.477 691 F N 1.771 121.728 119.950 0.012 0.000 2.161 691 F HA -0.151 3.866 4.527 -0.851 0.000 0.300 691 F C 2.437 178.375 175.800 0.230 0.000 1.089 691 F CA 2.178 60.198 58.000 0.035 0.000 1.282 691 F CB -0.236 38.665 39.000 -0.165 0.000 1.010 691 F HN 0.273 nan 8.300 nan 0.000 0.485 692 H N -1.030 118.355 119.070 0.525 0.000 2.539 692 H HA 0.098 4.144 4.556 -0.850 0.000 0.267 692 H C 0.297 175.863 175.328 0.396 0.000 0.982 692 H CA 0.185 56.497 56.048 0.440 0.000 1.146 692 H CB -0.123 29.888 29.762 0.414 0.000 1.382 692 H HN 0.249 nan 8.280 nan 0.000 0.577 693 Q N 2.130 122.202 119.800 0.454 0.000 2.331 693 Q HA 0.130 3.959 4.340 -0.850 0.000 0.257 693 Q C -0.520 175.707 176.000 0.378 0.000 0.957 693 Q CA -0.357 55.659 55.803 0.355 0.000 0.923 693 Q CB 0.629 29.539 28.738 0.287 0.000 1.212 693 Q HN 0.235 nan 8.270 nan 0.000 0.443 694 E N 3.718 124.083 120.200 0.275 0.000 2.392 694 E HA 0.187 4.027 4.350 -0.850 0.000 0.264 694 E C -0.455 176.277 176.600 0.219 0.000 1.024 694 E CA 0.417 56.943 56.400 0.210 0.000 0.903 694 E CB 0.746 30.552 29.700 0.175 0.000 0.963 694 E HN 0.607 nan 8.360 nan 0.000 0.432 695 M N 2.452 122.193 119.600 0.234 0.000 2.550 695 M HA 0.410 4.380 4.480 -0.850 0.000 0.292 695 M C -1.061 175.358 176.300 0.198 0.000 1.221 695 M CA -0.695 54.760 55.300 0.258 0.000 0.873 695 M CB 1.820 34.631 32.600 0.351 0.000 1.727 695 M HN 0.234 nan 8.290 nan 0.000 0.459 696 L N 1.806 123.155 121.223 0.210 0.000 2.333 696 L HA 0.508 4.337 4.340 -0.850 0.000 0.280 696 L C -0.593 176.361 176.870 0.139 0.000 1.004 696 L CA -0.417 54.546 54.840 0.206 0.000 0.820 696 L CB 1.663 43.894 42.059 0.287 0.000 1.247 696 L HN 0.720 nan 8.230 nan 0.000 0.416 697 N N 3.048 121.822 118.700 0.124 0.000 2.400 697 N HA 0.586 4.816 4.740 -0.850 0.000 0.288 697 N C -1.721 173.857 175.510 0.112 0.000 1.024 697 N CA -0.387 52.665 53.050 0.003 0.000 0.894 697 N CB 1.360 39.870 38.487 0.037 0.000 1.173 697 N HN 0.484 nan 8.380 nan 0.000 0.487 698 Y N -0.416 119.900 120.300 0.027 0.000 2.641 698 Y HA 0.431 4.471 4.550 -0.850 0.000 0.333 698 Y C -1.413 174.487 175.900 0.000 0.000 1.174 698 Y CA -1.381 56.730 58.100 0.018 0.000 1.057 698 Y CB 0.639 39.122 38.460 0.037 0.000 1.322 698 Y HN 0.256 nan 8.280 nan 0.000 0.457 699 R N 2.134 122.732 120.500 0.164 0.000 2.312 699 R HA 0.781 4.611 4.340 -0.850 0.000 0.311 699 R C -1.313 175.051 176.300 0.108 0.000 1.004 699 R CA -0.644 55.496 56.100 0.067 0.000 0.902 699 R CB 1.310 31.631 30.300 0.034 0.000 1.073 699 R HN 0.659 nan 8.270 nan 0.000 0.457 700 L N 1.283 122.536 121.223 0.050 0.000 2.371 700 L HA 0.572 4.401 4.340 -0.850 0.000 0.262 700 L C 0.008 176.882 176.870 0.006 0.000 1.006 700 L CA -0.961 53.910 54.840 0.051 0.000 0.818 700 L CB 2.559 44.653 42.059 0.058 0.000 1.354 700 L HN 0.713 nan 8.230 nan 0.000 0.415 701 T N -1.382 113.181 114.554 0.016 0.000 2.912 701 T HA 0.650 4.490 4.350 -0.850 0.000 0.288 701 T C -2.695 172.031 174.700 0.042 0.000 1.030 701 T CA -2.196 59.904 62.100 -0.001 0.000 1.020 701 T CB 1.752 70.623 68.868 0.005 0.000 1.056 701 T HN 0.178 nan 8.240 nan 0.000 0.480 702 P HA 0.354 nan 4.420 nan 0.000 0.270 702 P C -0.554 176.656 177.300 -0.151 0.000 1.223 702 P CA -0.200 62.842 63.100 -0.097 0.000 0.785 702 P CB 0.479 32.096 31.700 -0.138 0.000 0.923 703 S N -0.368 115.192 115.700 -0.233 0.000 2.588 703 S HA 0.636 4.596 4.470 -0.850 0.000 0.269 703 S C -1.465 172.928 174.600 -0.345 0.000 1.157 703 S CA -0.845 57.209 58.200 -0.243 0.000 0.824 703 S CB 0.624 63.756 63.200 -0.113 0.000 1.126 703 S HN 0.122 nan 8.310 nan 0.000 0.464 704 F N 1.292 121.179 119.950 -0.104 0.000 2.420 704 F HA 0.629 4.645 4.527 -0.852 0.000 0.342 704 F C 0.828 176.526 175.800 -0.169 0.000 1.113 704 F CA -0.270 57.669 58.000 -0.103 0.000 1.059 704 F CB 1.450 40.381 39.000 -0.115 0.000 1.128 704 F HN 0.498 nan 8.300 nan 0.000 0.475 705 E N 2.255 122.478 120.200 0.039 0.000 2.336 705 E HA 0.293 4.133 4.350 -0.850 0.000 0.267 705 E C -1.166 175.401 176.600 -0.055 0.000 0.906 705 E CA -0.873 55.474 56.400 -0.087 0.000 0.781 705 E CB 2.165 31.849 29.700 -0.028 0.000 1.261 705 E HN 0.496 nan 8.360 nan 0.000 0.436 706 Y N 0.802 121.111 120.300 0.015 0.000 2.299 706 Y HA 0.169 4.207 4.550 -0.852 0.000 0.335 706 Y C 1.007 176.895 175.900 -0.021 0.000 1.287 706 Y CA -0.172 57.923 58.100 -0.008 0.000 1.424 706 Y CB 0.962 39.408 38.460 -0.024 0.000 1.326 706 Y HN 0.303 nan 8.280 nan 0.000 0.567 707 Q N 0.288 120.168 119.800 0.133 0.000 2.435 707 Q HA 0.509 4.338 4.340 -0.850 0.000 0.282 707 Q C -3.161 172.797 176.000 -0.069 0.000 1.020 707 Q CA -2.371 53.444 55.803 0.020 0.000 0.820 707 Q CB 1.552 30.292 28.738 0.003 0.000 1.436 707 Q HN 0.299 nan 8.270 nan 0.000 0.395 708 P HA 0.041 nan 4.420 nan 0.000 0.266 708 P C -0.831 176.264 177.300 -0.341 0.000 1.193 708 P CA 0.121 63.106 63.100 -0.192 0.000 0.770 708 P CB 0.383 31.991 31.700 -0.153 0.000 0.836 709 D N 3.231 123.318 120.400 -0.522 0.000 2.423 709 D HA -0.024 4.106 4.640 -0.850 0.000 0.238 709 D C -1.069 174.668 176.300 -0.939 0.000 1.142 709 D CA -0.946 52.478 54.000 -0.959 0.000 0.884 709 D CB 0.376 40.200 40.800 -1.627 0.000 1.199 709 D HN 0.274 nan 8.370 nan 0.000 0.438 710 P HA -0.100 nan 4.420 nan 0.000 0.219 710 P C 1.159 177.968 177.300 -0.819 0.000 1.150 710 P CA 0.988 63.528 63.100 -0.933 0.000 0.814 710 P CB -0.131 30.774 31.700 -1.325 0.000 0.787 711 W N 0.327 121.125 121.300 -0.837 0.000 3.204 711 W HA 0.232 4.378 4.660 -0.857 0.000 0.249 711 W C 0.552 177.058 176.519 -0.022 0.000 1.322 711 W CA -0.159 56.980 57.345 -0.342 0.000 1.593 711 W CB -1.654 27.711 29.460 -0.158 0.000 1.122 711 W HN -0.155 nan 8.180 nan 0.000 0.710 712 N N -0.069 118.541 118.700 -0.149 0.000 2.197 712 N HA 0.089 4.319 4.740 -0.850 0.000 0.228 712 N C 0.238 175.731 175.510 -0.028 0.000 1.212 712 N CA 0.509 53.550 53.050 -0.015 0.000 0.883 712 N CB 0.943 39.363 38.487 -0.112 0.000 1.107 712 N HN 0.140 nan 8.380 nan 0.000 0.519 713 T N -1.826 112.709 114.554 -0.032 0.000 3.191 713 T HA 0.004 3.844 4.350 -0.850 0.000 0.285 713 T C -0.206 174.522 174.700 0.046 0.000 0.887 713 T CA -0.287 61.806 62.100 -0.012 0.000 0.881 713 T CB 0.639 69.465 68.868 -0.070 0.000 1.217 713 T HN 0.188 nan 8.240 nan 0.000 0.591 714 H N 3.081 122.122 119.070 -0.048 0.000 2.683 714 H HA 0.465 4.512 4.556 -0.847 0.000 0.339 714 H C -0.100 175.219 175.328 -0.015 0.000 1.081 714 H CA -0.426 55.577 56.048 -0.076 0.000 1.432 714 H CB 0.736 30.416 29.762 -0.137 0.000 1.462 714 H HN 0.077 nan 8.280 nan 0.000 0.557 715 V N 3.708 123.290 119.914 -0.553 0.000 2.275 715 V HA 0.290 3.900 4.120 -0.850 0.000 0.272 715 V C -0.262 175.459 176.094 -0.621 0.000 1.028 715 V CA -1.129 60.952 62.300 -0.364 0.000 0.810 715 V CB -0.891 30.851 31.823 -0.135 0.000 1.043 715 V HN 0.611 nan 8.190 nan 0.000 0.453 716 W N 0.000 120.976 121.300 -0.539 0.000 2.388 716 W HA 0.000 4.146 4.660 -0.856 0.000 0.303 716 W CA 0.000 57.175 57.345 -0.283 0.000 1.226 716 W CB 0.000 29.418 29.460 -0.069 0.000 1.126 716 W HN 0.000 nan 8.180 nan 0.000 0.535