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 3nlq_1_B DATA FIRST_RESID 299 DATA SEQUENCE RFLKVKNWET DVVLTDTLHL KSTLETGCTE HICMGSIVLP XXXXXXXXXV DATA SEQUENCE RTKDQLFPLA KEFLDQYYSS IKRFGSKAHM DRLEEVNKEI ESTSTYQLKD DATA SEQUENCE TELIYGAKHA WRNASRCVGR IQWSKLQVFD ARDCTTAHGM FNYICNHVKY DATA SEQUENCE ATNKGNLRSA ITIFPQRTDG KHDFRVWNSQ LIRYAGYKQP DGSTLGDPAN DATA SEQUENCE VQFTEICIQQ GWKAPRGRFD VLPLLLQANG NDPELFQIPP ELVLEVPIRH DATA SEQUENCE PKFDWFKDLG LKWYGLPAVS NMLLEIGGLE FSACPFSGWY MGTEIGVRNY DATA SEQUENCE CDNSRYNILE EVAKKMDLDM RKTSSLWKDQ ALVEINIAVL YSFQSDKVTI DATA SEQUENCE VDHHSATESF IKHMENEYRC RGGCPADWVW IVPPMSGSIT PVFHQEMLNY DATA SEQUENCE RLTPSFEYQP DPWNTHVWKG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 299 R HA 0.000 nan 4.340 nan 0.000 0.208 299 R C 0.000 176.083 176.300 -0.362 0.000 0.893 299 R CA 0.000 55.782 56.100 -0.530 0.000 0.921 299 R CB 0.000 30.188 30.300 -0.186 0.000 0.687 300 F N 4.575 124.585 119.950 0.101 0.000 2.385 300 F HA 0.546 5.075 4.527 0.004 0.000 0.336 300 F C 0.384 176.233 175.800 0.083 0.000 1.100 300 F CA -0.750 57.328 58.000 0.130 0.000 1.116 300 F CB 0.910 39.953 39.000 0.073 0.000 1.166 300 F HN 0.103 nan 8.300 nan 0.000 0.511 301 L N 2.844 124.211 121.223 0.241 0.000 2.354 301 L HA 0.550 4.893 4.340 0.004 0.000 0.269 301 L C -0.553 176.396 176.870 0.131 0.000 1.005 301 L CA -1.004 53.886 54.840 0.082 0.000 0.819 301 L CB 2.235 44.214 42.059 -0.134 0.000 1.311 301 L HN 0.606 nan 8.230 nan 0.000 0.423 302 K N 2.107 122.559 120.400 0.086 0.000 2.207 302 K HA 0.672 4.994 4.320 0.004 0.000 0.255 302 K C -1.093 175.537 176.600 0.050 0.000 0.941 302 K CA -0.788 55.538 56.287 0.065 0.000 0.825 302 K CB 2.696 35.213 32.500 0.028 0.000 1.119 302 K HN 0.383 nan 8.250 nan 0.000 0.430 303 V N -0.708 119.217 119.914 0.018 0.000 2.555 303 V HA 0.534 4.657 4.120 0.004 0.000 0.302 303 V C -0.495 175.561 176.094 -0.064 0.000 1.038 303 V CA -1.012 61.294 62.300 0.009 0.000 0.887 303 V CB 1.525 33.361 31.823 0.021 0.000 0.991 303 V HN 0.712 nan 8.190 nan 0.000 0.434 304 K N 2.971 123.345 120.400 -0.043 0.000 2.207 304 K HA 0.403 4.725 4.320 0.004 0.000 0.255 304 K C -0.628 175.896 176.600 -0.128 0.000 0.941 304 K CA -0.677 55.490 56.287 -0.200 0.000 0.825 304 K CB 1.445 33.671 32.500 -0.457 0.000 1.119 304 K HN 0.921 nan 8.250 nan 0.000 0.430 305 N N 3.717 122.322 118.700 -0.159 0.000 2.437 305 N HA 0.071 4.813 4.740 0.004 0.000 0.259 305 N C -0.134 175.324 175.510 -0.086 0.000 0.983 305 N CA -0.244 52.802 53.050 -0.007 0.000 0.937 305 N CB 0.516 39.023 38.487 0.033 0.000 1.122 305 N HN 0.646 nan 8.380 nan 0.000 0.499 306 W N 2.242 123.619 121.300 0.128 0.000 2.699 306 W HA 0.079 4.741 4.660 0.003 0.000 0.249 306 W C 2.094 178.667 176.519 0.090 0.000 1.280 306 W CA 0.025 57.442 57.345 0.119 0.000 1.345 306 W CB 0.331 29.887 29.460 0.160 0.000 1.128 306 W HN 0.667 nan 8.180 nan 0.000 0.642 307 E N -0.456 119.867 120.200 0.205 0.000 2.140 307 E HA -0.123 4.230 4.350 0.004 0.000 0.191 307 E C 2.021 178.626 176.600 0.008 0.000 0.973 307 E CA 1.713 58.135 56.400 0.036 0.000 0.829 307 E CB 0.125 29.774 29.700 -0.083 0.000 0.781 307 E HN 0.203 nan 8.360 nan 0.000 0.466 308 T N -3.060 111.494 114.554 -0.001 0.000 2.990 308 T HA 0.106 4.458 4.350 0.004 0.000 0.250 308 T C 0.339 174.999 174.700 -0.067 0.000 1.041 308 T CA 0.417 62.500 62.100 -0.029 0.000 1.010 308 T CB 0.325 69.181 68.868 -0.020 0.000 1.003 308 T HN 0.002 nan 8.240 nan 0.000 0.499 309 D N 0.253 120.583 120.400 -0.117 0.000 3.046 309 D HA -0.119 4.523 4.640 0.004 0.000 0.210 309 D C -0.209 175.989 176.300 -0.171 0.000 1.124 309 D CA 0.597 54.483 54.000 -0.190 0.000 0.986 309 D CB -2.054 38.655 40.800 -0.152 0.000 1.118 309 D HN 0.479 nan 8.370 nan 0.000 0.416 310 V N 1.063 120.898 119.914 -0.132 0.000 2.485 310 V HA 0.112 4.234 4.120 0.004 0.000 0.287 310 V C 0.991 176.992 176.094 -0.156 0.000 1.022 310 V CA -0.077 62.149 62.300 -0.123 0.000 1.067 310 V CB 1.362 33.128 31.823 -0.095 0.000 0.967 310 V HN -0.040 nan 8.190 nan 0.000 0.479 311 V N 7.537 127.361 119.914 -0.149 0.000 2.370 311 V HA 0.427 4.549 4.120 0.004 0.000 0.279 311 V C 0.081 176.088 176.094 -0.144 0.000 1.029 311 V CA -0.350 61.860 62.300 -0.149 0.000 0.870 311 V CB 1.368 33.115 31.823 -0.127 0.000 0.984 311 V HN 0.628 nan 8.190 nan 0.000 0.451 312 L N 4.024 125.131 121.223 -0.194 0.000 2.334 312 L HA 0.646 4.989 4.340 0.004 0.000 0.272 312 L C 0.151 177.000 176.870 -0.034 0.000 1.020 312 L CA -0.447 54.260 54.840 -0.222 0.000 0.812 312 L CB 2.092 43.733 42.059 -0.697 0.000 1.264 312 L HN 0.525 nan 8.230 nan 0.000 0.439 313 T N -0.245 114.386 114.554 0.128 0.000 2.821 313 T HA 0.162 4.514 4.350 0.004 0.000 0.307 313 T C -0.581 174.347 174.700 0.379 0.000 1.034 313 T CA -0.534 61.697 62.100 0.217 0.000 0.953 313 T CB 0.911 69.836 68.868 0.095 0.000 0.968 313 T HN 0.406 nan 8.240 nan 0.000 0.462 314 D N 2.886 123.539 120.400 0.421 0.000 2.316 314 D HA 0.138 4.781 4.640 0.004 0.000 0.245 314 D C 0.885 177.387 176.300 0.337 0.000 1.171 314 D CA -0.207 53.988 54.000 0.326 0.000 0.856 314 D CB 1.272 42.289 40.800 0.363 0.000 1.090 314 D HN 0.593 nan 8.370 nan 0.000 0.476 315 T N 1.193 115.843 114.554 0.161 0.000 3.044 315 T HA 0.019 4.371 4.350 0.004 0.000 0.260 315 T C 1.627 176.194 174.700 -0.222 0.000 1.019 315 T CA -0.331 61.782 62.100 0.023 0.000 0.921 315 T CB 0.225 69.153 68.868 0.100 0.000 1.053 315 T HN 0.253 nan 8.240 nan 0.000 0.533 316 L N 2.522 123.650 121.223 -0.158 0.000 2.270 316 L HA 0.101 4.443 4.340 0.004 0.000 0.210 316 L C 2.543 179.165 176.870 -0.414 0.000 1.104 316 L CA 1.318 56.043 54.840 -0.190 0.000 0.804 316 L CB -0.661 41.374 42.059 -0.040 0.000 0.937 316 L HN 0.504 nan 8.230 nan 0.000 0.450 317 H N -0.838 117.837 119.070 -0.658 0.000 2.518 317 H HA -0.161 4.398 4.556 0.004 0.000 0.292 317 H C 1.788 176.810 175.328 -0.509 0.000 1.068 317 H CA 1.434 56.802 56.048 -1.134 0.000 1.275 317 H CB -0.708 28.478 29.762 -0.961 0.000 1.375 317 H HN 0.422 nan 8.280 nan 0.000 0.563 318 L N 0.326 120.975 121.223 -0.957 0.000 2.456 318 L HA -0.061 4.281 4.340 0.004 0.000 0.224 318 L C 1.552 178.246 176.870 -0.293 0.000 1.148 318 L CA 0.809 55.312 54.840 -0.562 0.000 0.825 318 L CB -0.096 41.652 42.059 -0.519 0.000 0.937 318 L HN 0.104 nan 8.230 nan 0.000 0.450 319 K N -0.461 119.789 120.400 -0.250 0.000 2.397 319 K HA 0.170 4.492 4.320 0.004 0.000 0.202 319 K C 0.432 176.989 176.600 -0.071 0.000 1.022 319 K CA 0.054 56.265 56.287 -0.126 0.000 1.141 319 K CB 0.750 33.198 32.500 -0.087 0.000 0.857 319 K HN -0.018 nan 8.250 nan 0.000 0.514 320 S N 1.037 116.677 115.700 -0.100 0.000 2.475 320 S HA 0.206 4.678 4.470 0.004 0.000 0.281 320 S C 1.079 175.677 174.600 -0.004 0.000 1.198 320 S CA -0.281 57.911 58.200 -0.014 0.000 1.063 320 S CB 0.823 64.018 63.200 -0.009 0.000 0.972 320 S HN 0.397 nan 8.310 nan 0.000 0.486 321 T N 3.452 118.019 114.554 0.023 0.000 3.056 321 T HA 0.320 4.672 4.350 0.004 0.000 0.243 321 T C 0.910 175.628 174.700 0.029 0.000 0.995 321 T CA -0.260 61.851 62.100 0.019 0.000 1.091 321 T CB -0.581 68.297 68.868 0.017 0.000 0.990 321 T HN 0.504 nan 8.240 nan 0.000 0.464 322 L N 1.933 123.180 121.223 0.039 0.000 2.503 322 L HA 0.212 4.554 4.340 0.004 0.000 0.287 322 L C 0.716 177.612 176.870 0.043 0.000 1.252 322 L CA 0.081 54.944 54.840 0.039 0.000 0.835 322 L CB 0.130 42.212 42.059 0.039 0.000 1.099 322 L HN 0.343 nan 8.230 nan 0.000 0.516 323 E N -0.488 119.734 120.200 0.037 0.000 2.312 323 E HA 0.141 4.493 4.350 0.004 0.000 0.259 323 E C 0.460 177.083 176.600 0.040 0.000 1.122 323 E CA 0.111 56.533 56.400 0.037 0.000 0.922 323 E CB 1.184 30.901 29.700 0.030 0.000 1.109 323 E HN 0.721 nan 8.360 nan 0.000 0.442 324 T N -2.445 112.133 114.554 0.040 0.000 2.990 324 T HA 0.267 4.619 4.350 0.004 0.000 0.249 324 T C 1.347 176.063 174.700 0.027 0.000 1.039 324 T CA 0.310 62.432 62.100 0.037 0.000 1.036 324 T CB 0.455 69.352 68.868 0.049 0.000 0.994 324 T HN 0.750 nan 8.240 nan 0.000 0.489 325 G N 0.503 109.319 108.800 0.027 0.000 2.234 325 G HA2 -0.243 3.719 3.960 0.004 0.000 0.235 325 G HA3 -0.243 3.719 3.960 0.004 0.000 0.235 325 G C 0.281 175.197 174.900 0.027 0.000 0.997 325 G CA -0.174 44.941 45.100 0.025 0.000 0.623 325 G HN 0.728 nan 8.290 nan 0.000 0.514 326 C N 1.667 120.984 119.300 0.028 0.000 2.382 326 C HA 0.890 5.352 4.460 0.004 0.000 0.363 326 C C 1.044 176.049 174.990 0.024 0.000 1.213 326 C CA 0.642 59.675 59.018 0.025 0.000 2.363 326 C CB 0.965 28.719 27.740 0.022 0.000 2.397 326 C HN 0.960 nan 8.230 nan 0.000 0.573 327 T N -0.957 113.610 114.554 0.022 0.000 2.716 327 T HA 0.392 4.744 4.350 0.004 0.000 0.286 327 T C 0.370 175.054 174.700 -0.026 0.000 1.052 327 T CA -0.488 61.623 62.100 0.018 0.000 1.024 327 T CB 0.936 69.839 68.868 0.058 0.000 1.349 327 T HN 0.476 nan 8.240 nan 0.000 0.525 328 E N -0.359 119.789 120.200 -0.087 0.000 2.265 328 E HA -0.012 4.340 4.350 0.004 0.000 0.196 328 E C 1.197 177.601 176.600 -0.327 0.000 0.996 328 E CA 1.351 57.611 56.400 -0.234 0.000 0.832 328 E CB -0.320 29.164 29.700 -0.360 0.000 0.756 328 E HN 0.759 nan 8.360 nan 0.000 0.491 329 H N -1.610 117.461 119.070 0.000 0.000 2.740 329 H HA 0.431 4.989 4.556 0.004 0.000 0.265 329 H C -0.248 175.079 175.328 -0.001 0.000 0.978 329 H CA -0.110 55.938 56.048 -0.001 0.000 1.198 329 H CB 1.137 30.899 29.762 0.000 0.000 1.467 329 H HN -0.020 nan 8.280 nan 0.000 0.511 330 I N 0.338 120.957 120.570 0.081 0.000 2.680 330 I HA 0.217 4.389 4.170 0.004 0.000 0.291 330 I C -1.449 174.683 176.117 0.025 0.000 1.244 330 I CA -0.879 60.451 61.300 0.050 0.000 1.042 330 I CB 1.552 39.585 38.000 0.055 0.000 1.277 330 I HN 0.100 nan 8.210 nan 0.000 0.423 331 C N 7.687 126.996 119.300 0.015 0.000 2.303 331 C HA 0.561 5.023 4.460 0.004 0.000 0.326 331 C C 0.763 175.763 174.990 0.018 0.000 1.285 331 C CA -0.481 58.543 59.018 0.010 0.000 1.675 331 C CB 0.465 28.203 27.740 -0.004 0.000 2.289 331 C HN 0.854 nan 8.230 nan 0.000 0.512 332 M N 4.744 124.359 119.600 0.024 0.000 2.484 332 M HA 0.195 4.678 4.480 0.004 0.000 0.307 332 M C 1.927 178.251 176.300 0.041 0.000 1.149 332 M CA 0.152 55.471 55.300 0.030 0.000 0.972 332 M CB 0.044 32.662 32.600 0.029 0.000 1.400 332 M HN 1.007 nan 8.290 nan 0.000 0.508 333 G N 1.592 110.417 108.800 0.041 0.000 2.606 333 G HA2 -0.302 3.661 3.960 0.004 0.000 0.223 333 G HA3 -0.302 3.661 3.960 0.004 0.000 0.223 333 G C 1.473 176.434 174.900 0.101 0.000 1.106 333 G CA 1.850 46.987 45.100 0.061 0.000 0.745 333 G HN 0.585 nan 8.290 nan 0.000 0.597 334 S N -0.519 115.233 115.700 0.088 0.000 2.557 334 S HA 0.381 4.853 4.470 0.004 0.000 0.223 334 S C 0.655 175.321 174.600 0.110 0.000 0.969 334 S CA -0.680 57.589 58.200 0.114 0.000 0.927 334 S CB 0.094 63.341 63.200 0.078 0.000 0.806 334 S HN 0.075 nan 8.310 nan 0.000 0.489 335 I N 2.751 123.374 120.570 0.089 0.000 2.395 335 I HA 0.183 4.356 4.170 0.004 0.000 0.289 335 I C 1.619 177.795 176.117 0.097 0.000 1.023 335 I CA -0.208 61.136 61.300 0.073 0.000 1.350 335 I CB 1.043 39.069 38.000 0.043 0.000 1.409 335 I HN 0.014 nan 8.210 nan 0.000 0.507 336 V N 7.031 127.006 119.914 0.102 0.000 2.307 336 V HA -0.152 3.970 4.120 0.004 0.000 0.245 336 V C 1.119 177.215 176.094 0.004 0.000 1.045 336 V CA 1.399 63.777 62.300 0.130 0.000 1.024 336 V CB -0.417 31.477 31.823 0.118 0.000 0.651 336 V HN 0.548 nan 8.190 nan 0.000 0.449 337 L N 2.812 124.015 121.223 -0.034 0.000 2.435 337 L HA 0.415 4.757 4.340 0.004 0.000 0.253 337 L C -2.024 174.840 176.870 -0.009 0.000 1.087 337 L CA -1.186 53.621 54.840 -0.054 0.000 0.950 337 L CB 0.445 42.456 42.059 -0.080 0.000 1.304 337 L HN 0.286 nan 8.230 nan 0.000 0.453 349 R N 2.936 123.439 120.500 0.005 0.000 2.621 349 R HA 0.713 5.055 4.340 0.004 0.000 0.284 349 R C -0.010 176.303 176.300 0.022 0.000 0.998 349 R CA 0.120 56.227 56.100 0.012 0.000 0.895 349 R CB 2.213 32.518 30.300 0.009 0.000 1.195 349 R HN 0.757 nan 8.270 nan 0.000 0.450 350 T N -0.210 114.360 114.554 0.026 0.000 2.868 350 T HA 0.114 4.466 4.350 0.004 0.000 0.292 350 T C 1.275 176.002 174.700 0.046 0.000 1.028 350 T CA -0.635 61.484 62.100 0.031 0.000 1.059 350 T CB 1.204 70.088 68.868 0.027 0.000 0.991 350 T HN 0.701 nan 8.240 nan 0.000 0.531 351 K N 0.723 121.151 120.400 0.047 0.000 2.147 351 K HA -0.200 4.122 4.320 0.004 0.000 0.205 351 K C 1.602 178.244 176.600 0.070 0.000 1.049 351 K CA 1.688 58.012 56.287 0.062 0.000 0.936 351 K CB -0.488 32.038 32.500 0.043 0.000 0.722 351 K HN 0.689 nan 8.250 nan 0.000 0.446 352 D N 2.298 122.729 120.400 0.051 0.000 2.137 352 D HA -0.276 4.366 4.640 0.004 0.000 0.189 352 D C 2.171 178.513 176.300 0.071 0.000 0.998 352 D CA 2.570 56.601 54.000 0.052 0.000 0.839 352 D CB -0.153 40.668 40.800 0.036 0.000 0.962 352 D HN 0.569 nan 8.370 nan 0.000 0.446 353 Q N -0.671 119.167 119.800 0.062 0.000 2.378 353 Q HA -0.065 4.277 4.340 0.004 0.000 0.205 353 Q C 2.269 178.314 176.000 0.076 0.000 0.954 353 Q CA 0.477 56.316 55.803 0.061 0.000 0.901 353 Q CB -0.244 28.521 28.738 0.044 0.000 0.981 353 Q HN 0.383 nan 8.270 nan 0.000 0.483 354 L N 0.325 121.606 121.223 0.097 0.000 2.044 354 L HA -0.010 4.332 4.340 0.004 0.000 0.205 354 L C 2.120 179.064 176.870 0.123 0.000 1.075 354 L CA 1.467 56.378 54.840 0.118 0.000 0.747 354 L CB -0.682 41.463 42.059 0.143 0.000 0.903 354 L HN 0.172 nan 8.230 nan 0.000 0.435 355 F N 1.415 121.369 119.950 0.006 0.000 2.171 355 F HA -0.077 4.452 4.527 0.004 0.000 0.300 355 F C -0.604 175.194 175.800 -0.003 0.000 1.090 355 F CA 1.300 59.283 58.000 -0.028 0.000 1.293 355 F CB -1.486 37.488 39.000 -0.043 0.000 1.013 355 F HN 0.179 nan 8.300 nan 0.000 0.486 356 P HA -0.194 nan 4.420 nan 0.000 0.215 356 P C 2.135 179.377 177.300 -0.097 0.000 1.153 356 P CA 1.727 64.788 63.100 -0.065 0.000 0.853 356 P CB -0.222 31.494 31.700 0.028 0.000 0.788 357 L N -0.840 120.362 121.223 -0.035 0.000 2.046 357 L HA -0.143 4.199 4.340 0.004 0.000 0.208 357 L C 2.710 179.595 176.870 0.025 0.000 1.077 357 L CA 1.543 56.391 54.840 0.014 0.000 0.747 357 L CB -1.281 40.805 42.059 0.045 0.000 0.896 357 L HN -0.058 nan 8.230 nan 0.000 0.432 358 A N 0.252 123.026 122.820 -0.076 0.000 1.865 358 A HA -0.276 4.046 4.320 0.004 0.000 0.217 358 A C 2.417 179.898 177.584 -0.171 0.000 1.191 358 A CA 2.108 54.067 52.037 -0.130 0.000 0.623 358 A CB -0.554 18.135 19.000 -0.517 0.000 0.826 358 A HN 0.301 nan 8.150 nan 0.000 0.444 359 K N -0.396 119.710 120.400 -0.489 0.000 2.020 359 K HA -0.235 4.088 4.320 0.004 0.000 0.212 359 K C 2.040 178.591 176.600 -0.082 0.000 1.050 359 K CA 1.925 57.971 56.287 -0.401 0.000 0.929 359 K CB -0.243 31.933 32.500 -0.539 0.000 0.714 359 K HN 0.642 nan 8.250 nan 0.000 0.443 360 E N -0.324 119.862 120.200 -0.025 0.000 2.033 360 E HA -0.233 4.119 4.350 0.004 0.000 0.199 360 E C 1.874 178.550 176.600 0.127 0.000 1.011 360 E CA 1.721 58.162 56.400 0.067 0.000 0.815 360 E CB -0.291 29.456 29.700 0.077 0.000 0.755 360 E HN 0.313 nan 8.360 nan 0.000 0.451 361 F N 1.392 121.357 119.950 0.025 0.000 2.091 361 F HA -0.230 4.300 4.527 0.004 0.000 0.299 361 F C 1.895 177.743 175.800 0.081 0.000 1.103 361 F CA 1.529 59.571 58.000 0.069 0.000 1.228 361 F CB -0.234 38.819 39.000 0.088 0.000 0.984 361 F HN -0.058 nan 8.300 nan 0.000 0.477 362 L N -0.346 120.810 121.223 -0.112 0.000 2.217 362 L HA -0.138 4.204 4.340 0.004 0.000 0.211 362 L C 2.063 178.917 176.870 -0.027 0.000 1.107 362 L CA 0.913 55.693 54.840 -0.100 0.000 0.783 362 L CB -0.843 41.290 42.059 0.124 0.000 0.919 362 L HN 0.063 nan 8.230 nan 0.000 0.442 363 D N 0.120 120.554 120.400 0.056 0.000 2.097 363 D HA -0.195 4.448 4.640 0.004 0.000 0.195 363 D C 2.236 178.575 176.300 0.065 0.000 0.989 363 D CA 1.134 55.240 54.000 0.176 0.000 0.827 363 D CB -0.129 40.896 40.800 0.375 0.000 0.966 363 D HN 0.322 nan 8.370 nan 0.000 0.456 364 Q N -0.600 119.171 119.800 -0.048 0.000 1.975 364 Q HA -0.219 4.123 4.340 0.004 0.000 0.205 364 Q C 2.108 177.896 176.000 -0.353 0.000 0.990 364 Q CA 1.515 57.245 55.803 -0.123 0.000 0.845 364 Q CB -0.400 28.314 28.738 -0.039 0.000 0.913 364 Q HN 0.333 nan 8.270 nan 0.000 0.420 365 Y N 0.030 119.813 120.300 -0.861 0.000 2.069 365 Y HA -0.357 4.196 4.550 0.004 0.000 0.278 365 Y C 1.875 177.301 175.900 -0.790 0.000 1.175 365 Y CA 1.919 59.265 58.100 -1.257 0.000 1.134 365 Y CB -0.689 36.994 38.460 -1.294 0.000 0.965 365 Y HN 0.191 nan 8.280 nan 0.000 0.498 366 Y N -0.604 119.284 120.300 -0.688 0.000 2.242 366 Y HA -0.209 4.343 4.550 0.004 0.000 0.291 366 Y C 2.899 178.562 175.900 -0.395 0.000 1.137 366 Y CA 1.629 59.318 58.100 -0.684 0.000 1.181 366 Y CB -0.723 37.202 38.460 -0.891 0.000 0.989 366 Y HN 0.076 nan 8.280 nan 0.000 0.527 367 S N -0.333 115.329 115.700 -0.064 0.000 2.368 367 S HA -0.301 4.171 4.470 0.004 0.000 0.226 367 S C 2.319 176.847 174.600 -0.119 0.000 1.044 367 S CA 2.025 60.207 58.200 -0.031 0.000 1.062 367 S CB -0.736 62.418 63.200 -0.076 0.000 0.931 367 S HN 0.660 nan 8.310 nan 0.000 0.440 368 S N 1.867 117.448 115.700 -0.197 0.000 2.406 368 S HA -0.028 4.444 4.470 0.004 0.000 0.228 368 S C 1.826 176.318 174.600 -0.181 0.000 1.020 368 S CA 1.030 59.152 58.200 -0.131 0.000 0.965 368 S CB -0.809 62.360 63.200 -0.052 0.000 0.798 368 S HN 0.707 nan 8.310 nan 0.000 0.488 369 I N -1.559 118.777 120.570 -0.391 0.000 3.444 369 I HA 0.307 4.479 4.170 0.004 0.000 0.287 369 I C 0.335 176.335 176.117 -0.195 0.000 1.302 369 I CA 0.090 61.184 61.300 -0.343 0.000 1.368 369 I CB -0.705 36.941 38.000 -0.588 0.000 1.048 369 I HN 0.090 nan 8.210 nan 0.000 0.487 370 K N 1.268 121.585 120.400 -0.138 0.000 3.161 370 K HA -0.126 4.197 4.320 0.004 0.000 0.270 370 K C -0.037 176.556 176.600 -0.011 0.000 1.115 370 K CA 0.290 56.547 56.287 -0.051 0.000 0.789 370 K CB -0.948 31.531 32.500 -0.035 0.000 1.256 370 K HN 0.417 nan 8.250 nan 0.000 0.492 371 R N 0.012 120.515 120.500 0.005 0.000 2.629 371 R HA 0.155 4.497 4.340 0.004 0.000 0.386 371 R C -0.217 176.157 176.300 0.122 0.000 1.071 371 R CA -0.363 55.792 56.100 0.093 0.000 1.104 371 R CB -0.047 30.371 30.300 0.197 0.000 1.370 371 R HN 0.184 nan 8.270 nan 0.000 0.574 372 F N 1.345 121.287 119.950 -0.014 0.000 2.571 372 F HA 0.241 4.770 4.527 0.004 0.000 0.384 372 F C 1.414 177.298 175.800 0.140 0.000 1.058 372 F CA 1.811 59.832 58.000 0.035 0.000 1.200 372 F CB 0.551 39.547 39.000 -0.007 0.000 1.077 372 F HN 0.522 nan 8.300 nan 0.000 0.558 373 G N 2.847 111.593 108.800 -0.090 0.000 2.234 373 G HA2 -0.284 3.678 3.960 0.004 0.000 0.235 373 G HA3 -0.284 3.678 3.960 0.004 0.000 0.235 373 G C 0.359 175.180 174.900 -0.131 0.000 0.997 373 G CA 0.060 45.050 45.100 -0.183 0.000 0.623 373 G HN 1.175 nan 8.290 nan 0.000 0.514 374 S N 0.315 115.976 115.700 -0.064 0.000 2.560 374 S HA 0.265 4.737 4.470 0.004 0.000 0.276 374 S C 1.356 175.880 174.600 -0.128 0.000 1.350 374 S CA 0.937 59.097 58.200 -0.066 0.000 1.024 374 S CB 1.483 64.669 63.200 -0.023 0.000 0.864 374 S HN 0.569 nan 8.310 nan 0.000 0.536 375 K N 1.497 121.843 120.400 -0.089 0.000 2.044 375 K HA -0.196 4.126 4.320 0.004 0.000 0.210 375 K C 2.367 178.901 176.600 -0.111 0.000 1.049 375 K CA 1.455 57.685 56.287 -0.096 0.000 0.927 375 K CB -0.920 31.546 32.500 -0.056 0.000 0.713 375 K HN 0.815 nan 8.250 nan 0.000 0.443 376 A N 0.588 123.364 122.820 -0.074 0.000 1.948 376 A HA -0.258 4.064 4.320 0.004 0.000 0.220 376 A C 2.046 179.490 177.584 -0.233 0.000 1.177 376 A CA 1.966 53.973 52.037 -0.050 0.000 0.636 376 A CB -0.907 18.140 19.000 0.078 0.000 0.815 376 A HN 0.661 nan 8.150 nan 0.000 0.449 377 H N -1.780 116.902 119.070 -0.647 0.000 2.343 377 H HA -0.035 4.523 4.556 0.004 0.000 0.303 377 H C 1.930 176.902 175.328 -0.592 0.000 1.068 377 H CA 1.179 56.517 56.048 -1.184 0.000 1.359 377 H CB -0.074 29.004 29.762 -1.141 0.000 1.402 377 H HN 0.321 nan 8.280 nan 0.000 0.515 378 M N 1.067 120.374 119.600 -0.488 0.000 2.213 378 M HA -0.127 4.355 4.480 0.004 0.000 0.263 378 M C 1.423 177.596 176.300 -0.212 0.000 1.062 378 M CA 1.027 56.090 55.300 -0.394 0.000 1.105 378 M CB -0.737 31.677 32.600 -0.310 0.000 1.385 378 M HN 0.317 nan 8.290 nan 0.000 0.417 379 D N -0.236 120.070 120.400 -0.157 0.000 2.117 379 D HA -0.133 4.509 4.640 0.004 0.000 0.198 379 D C 2.157 178.432 176.300 -0.040 0.000 0.982 379 D CA 1.021 54.974 54.000 -0.078 0.000 0.828 379 D CB -0.131 40.641 40.800 -0.046 0.000 0.967 379 D HN 0.131 nan 8.370 nan 0.000 0.464 380 R N 0.510 120.986 120.500 -0.040 0.000 2.090 380 R HA 0.087 4.429 4.340 0.004 0.000 0.228 380 R C 2.212 178.544 176.300 0.053 0.000 1.110 380 R CA 0.701 56.829 56.100 0.047 0.000 0.973 380 R CB -0.799 29.582 30.300 0.134 0.000 0.869 380 R HN 0.173 nan 8.270 nan 0.000 0.440 381 L N 0.358 121.583 121.223 0.004 0.000 2.012 381 L HA -0.177 4.165 4.340 0.004 0.000 0.210 381 L C 2.467 179.415 176.870 0.130 0.000 1.073 381 L CA 1.825 56.709 54.840 0.073 0.000 0.748 381 L CB -0.473 41.571 42.059 -0.026 0.000 0.891 381 L HN 0.385 nan 8.230 nan 0.000 0.431 382 E N -0.234 119.975 120.200 0.016 0.000 2.077 382 E HA -0.285 4.068 4.350 0.004 0.000 0.193 382 E C 2.015 178.610 176.600 -0.008 0.000 0.989 382 E CA 1.349 57.736 56.400 -0.021 0.000 0.800 382 E CB 0.049 29.717 29.700 -0.053 0.000 0.746 382 E HN 0.446 nan 8.360 nan 0.000 0.452 383 E N 0.259 120.469 120.200 0.016 0.000 2.077 383 E HA -0.154 4.198 4.350 0.004 0.000 0.193 383 E C 2.150 178.780 176.600 0.050 0.000 0.989 383 E CA 1.064 57.482 56.400 0.030 0.000 0.800 383 E CB 0.202 29.929 29.700 0.045 0.000 0.746 383 E HN 0.060 nan 8.360 nan 0.000 0.452 384 V N 1.876 121.834 119.914 0.073 0.000 2.307 384 V HA -0.275 3.847 4.120 0.004 0.000 0.245 384 V C 2.416 178.558 176.094 0.081 0.000 1.045 384 V CA 1.973 64.301 62.300 0.046 0.000 1.024 384 V CB -0.897 30.888 31.823 -0.063 0.000 0.651 384 V HN 0.425 nan 8.190 nan 0.000 0.449 385 N N 0.238 119.023 118.700 0.141 0.000 2.036 385 N HA -0.304 4.438 4.740 0.004 0.000 0.199 385 N C 1.932 177.342 175.510 -0.168 0.000 1.036 385 N CA 2.174 55.069 53.050 -0.259 0.000 0.870 385 N CB -0.070 38.111 38.487 -0.511 0.000 1.055 385 N HN 0.502 nan 8.380 nan 0.000 0.436 386 K N 0.636 120.978 120.400 -0.097 0.000 2.026 386 K HA -0.168 4.154 4.320 0.004 0.000 0.208 386 K C 2.065 178.653 176.600 -0.019 0.000 1.048 386 K CA 1.215 57.463 56.287 -0.065 0.000 0.929 386 K CB -0.203 32.274 32.500 -0.039 0.000 0.713 386 K HN 0.329 nan 8.250 nan 0.000 0.439 387 E N 1.124 121.337 120.200 0.020 0.000 2.085 387 E HA -0.206 4.146 4.350 0.004 0.000 0.194 387 E C 1.944 178.589 176.600 0.074 0.000 0.994 387 E CA 1.087 57.524 56.400 0.062 0.000 0.801 387 E CB -0.011 29.756 29.700 0.112 0.000 0.743 387 E HN 0.238 nan 8.360 nan 0.000 0.453 388 I N 1.489 122.104 120.570 0.074 0.000 2.113 388 I HA -0.298 3.874 4.170 0.004 0.000 0.238 388 I C 2.695 178.836 176.117 0.039 0.000 1.070 388 I CA 1.824 63.177 61.300 0.089 0.000 1.332 388 I CB -0.560 37.506 38.000 0.111 0.000 1.044 388 I HN 0.285 nan 8.210 nan 0.000 0.402 389 E N 0.467 120.661 120.200 -0.011 0.000 2.268 389 E HA -0.211 4.141 4.350 0.004 0.000 0.195 389 E C 2.100 178.695 176.600 -0.009 0.000 0.995 389 E CA 1.522 57.910 56.400 -0.021 0.000 0.836 389 E CB -0.198 29.467 29.700 -0.058 0.000 0.763 389 E HN 0.400 nan 8.360 nan 0.000 0.491 390 S N 0.708 116.406 115.700 -0.002 0.000 2.377 390 S HA -0.098 4.374 4.470 0.004 0.000 0.223 390 S C 2.144 176.751 174.600 0.013 0.000 1.030 390 S CA 1.726 59.928 58.200 0.003 0.000 0.970 390 S CB -0.219 62.983 63.200 0.004 0.000 0.830 390 S HN 0.523 nan 8.310 nan 0.000 0.473 391 T N -3.381 111.189 114.554 0.027 0.000 3.003 391 T HA 0.391 4.743 4.350 0.004 0.000 0.261 391 T C 0.788 175.509 174.700 0.035 0.000 1.003 391 T CA 0.895 63.013 62.100 0.030 0.000 0.917 391 T CB 0.016 68.907 68.868 0.038 0.000 1.084 391 T HN 0.331 nan 8.240 nan 0.000 0.522 392 S N -0.495 115.232 115.700 0.046 0.000 2.596 392 S HA -0.156 4.316 4.470 0.004 0.000 0.260 392 S C 0.384 175.032 174.600 0.080 0.000 1.282 392 S CA 1.573 59.804 58.200 0.052 0.000 1.357 392 S CB -1.929 61.288 63.200 0.030 0.000 1.674 392 S HN 1.005 nan 8.310 nan 0.000 0.641 393 T N -0.547 114.066 114.554 0.100 0.000 2.626 393 T HA 0.773 5.125 4.350 0.004 0.000 0.279 393 T C -1.700 173.158 174.700 0.264 0.000 0.983 393 T CA 0.061 62.239 62.100 0.130 0.000 1.059 393 T CB 1.563 70.439 68.868 0.013 0.000 1.396 393 T HN 0.706 nan 8.240 nan 0.000 0.519 394 Y N -0.806 119.504 120.300 0.018 0.000 2.656 394 Y HA 0.751 5.303 4.550 0.004 0.000 0.334 394 Y C -1.461 174.460 175.900 0.034 0.000 1.179 394 Y CA -1.293 56.831 58.100 0.039 0.000 1.050 394 Y CB 0.957 39.462 38.460 0.075 0.000 1.308 394 Y HN 0.362 nan 8.280 nan 0.000 0.456 395 Q N 2.443 122.287 119.800 0.072 0.000 2.282 395 Q HA 0.477 4.819 4.340 0.004 0.000 0.260 395 Q C -0.980 175.059 176.000 0.065 0.000 0.964 395 Q CA -0.786 55.011 55.803 -0.011 0.000 0.880 395 Q CB 2.773 31.534 28.738 0.038 0.000 1.286 395 Q HN 0.806 nan 8.270 nan 0.000 0.445 396 L N 2.685 123.913 121.223 0.007 0.000 2.331 396 L HA 0.221 4.564 4.340 0.004 0.000 0.278 396 L C 0.766 177.670 176.870 0.057 0.000 1.106 396 L CA -0.542 54.343 54.840 0.075 0.000 0.824 396 L CB 0.492 42.573 42.059 0.037 0.000 1.142 396 L HN 0.242 nan 8.230 nan 0.000 0.443 397 K N 1.903 122.342 120.400 0.065 0.000 2.336 397 K HA -0.022 4.300 4.320 0.004 0.000 0.262 397 K C 0.473 177.060 176.600 -0.022 0.000 0.992 397 K CA -0.220 56.080 56.287 0.022 0.000 0.927 397 K CB 0.579 33.087 32.500 0.014 0.000 0.956 397 K HN 0.477 nan 8.250 nan 0.000 0.495 398 D N 0.780 121.167 120.400 -0.022 0.000 2.117 398 D HA -0.141 4.501 4.640 0.004 0.000 0.197 398 D C 1.719 177.988 176.300 -0.051 0.000 0.987 398 D CA 2.067 56.045 54.000 -0.036 0.000 0.829 398 D CB -0.311 40.477 40.800 -0.020 0.000 0.961 398 D HN 0.723 nan 8.370 nan 0.000 0.460 399 T N -1.158 113.361 114.554 -0.058 0.000 2.881 399 T HA -0.117 4.235 4.350 0.004 0.000 0.270 399 T C 1.742 176.325 174.700 -0.194 0.000 1.068 399 T CA 1.060 63.123 62.100 -0.062 0.000 1.131 399 T CB -0.232 68.633 68.868 -0.006 0.000 0.871 399 T HN 0.224 nan 8.240 nan 0.000 0.479 400 E N 0.396 120.413 120.200 -0.306 0.000 2.170 400 E HA 0.147 4.499 4.350 0.004 0.000 0.191 400 E C 1.992 178.619 176.600 0.044 0.000 0.981 400 E CA 0.377 56.581 56.400 -0.327 0.000 0.830 400 E CB -0.160 29.425 29.700 -0.193 0.000 0.775 400 E HN 0.287 nan 8.360 nan 0.000 0.470 401 L N 1.073 122.281 121.223 -0.024 0.000 2.027 401 L HA -0.124 4.218 4.340 0.004 0.000 0.206 401 L C 2.031 178.873 176.870 -0.048 0.000 1.074 401 L CA 1.463 56.255 54.840 -0.079 0.000 0.745 401 L CB -0.177 41.797 42.059 -0.142 0.000 0.898 401 L HN 0.090 nan 8.230 nan 0.000 0.433 402 I N -1.635 118.925 120.570 -0.016 0.000 2.127 402 I HA -0.375 3.797 4.170 0.004 0.000 0.241 402 I C 2.396 178.589 176.117 0.128 0.000 1.075 402 I CA 1.953 63.265 61.300 0.020 0.000 1.334 402 I CB -0.552 37.456 38.000 0.014 0.000 1.040 402 I HN 0.352 nan 8.210 nan 0.000 0.405 403 Y N 1.715 122.060 120.300 0.075 0.000 2.097 403 Y HA -0.263 4.290 4.550 0.004 0.000 0.282 403 Y C 2.441 178.495 175.900 0.257 0.000 1.152 403 Y CA 1.786 60.003 58.100 0.195 0.000 1.136 403 Y CB -0.945 37.592 38.460 0.128 0.000 0.975 403 Y HN 0.123 nan 8.280 nan 0.000 0.498 404 G N -0.109 108.907 108.800 0.360 0.000 2.529 404 G HA2 -0.365 3.598 3.960 0.004 0.000 0.219 404 G HA3 -0.365 3.598 3.960 0.004 0.000 0.219 404 G C 1.725 176.618 174.900 -0.012 0.000 1.177 404 G CA 1.411 46.637 45.100 0.209 0.000 0.773 404 G HN 0.652 nan 8.290 nan 0.000 0.573 405 A N -0.128 122.673 122.820 -0.032 0.000 2.072 405 A HA 0.225 4.547 4.320 0.004 0.000 0.216 405 A C 2.259 179.893 177.584 0.084 0.000 1.156 405 A CA 1.518 53.519 52.037 -0.060 0.000 0.701 405 A CB -0.144 18.821 19.000 -0.058 0.000 0.816 405 A HN 0.375 nan 8.150 nan 0.000 0.458 406 K N -0.954 119.528 120.400 0.137 0.000 2.057 406 K HA -0.143 4.179 4.320 0.004 0.000 0.206 406 K C 1.817 178.510 176.600 0.155 0.000 1.050 406 K CA 1.667 58.103 56.287 0.248 0.000 0.935 406 K CB -0.269 32.388 32.500 0.261 0.000 0.715 406 K HN 0.595 nan 8.250 nan 0.000 0.439 407 H N -0.055 118.951 119.070 -0.106 0.000 2.462 407 H HA 0.033 4.592 4.556 0.004 0.000 0.292 407 H C 1.835 177.061 175.328 -0.169 0.000 1.049 407 H CA 1.139 57.039 56.048 -0.247 0.000 1.334 407 H CB -0.061 29.444 29.762 -0.427 0.000 1.404 407 H HN 0.251 nan 8.280 nan 0.000 0.544 408 A N 0.426 123.179 122.820 -0.111 0.000 1.902 408 A HA -0.205 4.117 4.320 0.004 0.000 0.217 408 A C 2.064 179.649 177.584 0.002 0.000 1.181 408 A CA 1.471 53.327 52.037 -0.303 0.000 0.623 408 A CB -0.953 17.471 19.000 -0.959 0.000 0.818 408 A HN 0.598 nan 8.150 nan 0.000 0.443 409 W N 0.903 122.199 121.300 -0.006 0.000 2.379 409 W HA -0.104 4.558 4.660 0.004 0.000 0.307 409 W C 2.327 178.816 176.519 -0.050 0.000 1.200 409 W CA 1.426 58.819 57.345 0.080 0.000 1.297 409 W CB -0.790 28.714 29.460 0.074 0.000 1.140 409 W HN 0.372 nan 8.180 nan 0.000 0.507 410 R N 0.258 120.723 120.500 -0.059 0.000 2.119 410 R HA -0.223 4.119 4.340 0.004 0.000 0.246 410 R C 1.476 177.620 176.300 -0.259 0.000 1.146 410 R CA 1.989 57.814 56.100 -0.459 0.000 0.962 410 R CB -0.543 29.116 30.300 -1.069 0.000 0.863 410 R HN 0.101 nan 8.270 nan 0.000 0.442 411 N N -0.076 118.537 118.700 -0.145 0.000 2.398 411 N HA 0.036 4.778 4.740 0.004 0.000 0.188 411 N C -0.579 174.917 175.510 -0.024 0.000 1.122 411 N CA 0.529 53.526 53.050 -0.089 0.000 0.866 411 N CB 0.698 39.145 38.487 -0.067 0.000 0.970 411 N HN 0.159 nan 8.380 nan 0.000 0.462 412 A N 0.950 123.807 122.820 0.062 0.000 2.544 412 A HA 0.198 4.520 4.320 0.004 0.000 0.301 412 A C 1.398 178.998 177.584 0.027 0.000 1.368 412 A CA -0.299 51.787 52.037 0.082 0.000 1.045 412 A CB -0.168 18.940 19.000 0.180 0.000 1.129 412 A HN 0.258 nan 8.150 nan 0.000 0.540 413 S N 2.644 118.316 115.700 -0.045 0.000 2.453 413 S HA -0.113 4.359 4.470 0.004 0.000 0.231 413 S C 1.408 175.964 174.600 -0.074 0.000 1.005 413 S CA 0.743 58.907 58.200 -0.059 0.000 0.949 413 S CB -0.195 62.932 63.200 -0.122 0.000 0.774 413 S HN 0.742 nan 8.310 nan 0.000 0.510 414 R N -0.106 120.318 120.500 -0.128 0.000 2.319 414 R HA 0.246 4.588 4.340 0.004 0.000 0.204 414 R C 0.048 176.343 176.300 -0.009 0.000 0.954 414 R CA 0.027 56.052 56.100 -0.124 0.000 1.066 414 R CB -0.295 29.748 30.300 -0.428 0.000 0.991 414 R HN 0.432 nan 8.270 nan 0.000 0.486 415 C N 0.148 119.439 119.300 -0.015 0.000 2.264 415 C HA 0.269 4.731 4.460 0.004 0.000 0.324 415 C C 1.739 176.699 174.990 -0.049 0.000 1.267 415 C CA -0.737 58.302 59.018 0.035 0.000 1.618 415 C CB 0.806 28.641 27.740 0.158 0.000 2.278 415 C HN 0.258 nan 8.230 nan 0.000 0.499 416 V N 5.693 125.540 119.914 -0.112 0.000 3.306 416 V HA 0.181 4.303 4.120 0.004 0.000 0.264 416 V C 1.877 178.019 176.094 0.080 0.000 1.149 416 V CA 2.165 64.323 62.300 -0.236 0.000 1.143 416 V CB -0.044 31.659 31.823 -0.199 0.000 0.767 416 V HN 1.082 nan 8.190 nan 0.000 0.476 417 G N -0.736 108.140 108.800 0.127 0.000 3.314 417 G HA2 0.015 3.977 3.960 0.004 0.000 0.238 417 G HA3 0.015 3.977 3.960 0.004 0.000 0.238 417 G C 1.310 176.260 174.900 0.083 0.000 1.184 417 G CA -0.291 44.891 45.100 0.137 0.000 0.806 417 G HN 0.438 nan 8.290 nan 0.000 0.536 418 R N -0.241 120.265 120.500 0.010 0.000 2.276 418 R HA 0.202 4.545 4.340 0.004 0.000 0.203 418 R C 2.064 177.889 176.300 -0.791 0.000 1.017 418 R CA -0.038 55.808 56.100 -0.423 0.000 1.010 418 R CB -0.151 30.028 30.300 -0.201 0.000 0.900 418 R HN 0.415 nan 8.270 nan 0.000 0.469 419 I N 1.175 121.346 120.570 -0.665 0.000 2.502 419 I HA -0.315 3.858 4.170 0.004 0.000 0.258 419 I C 1.478 177.397 176.117 -0.330 0.000 1.172 419 I CA 1.370 62.371 61.300 -0.497 0.000 1.430 419 I CB 0.161 38.090 38.000 -0.118 0.000 1.086 419 I HN 0.208 nan 8.210 nan 0.000 0.440 420 Q N 0.490 120.058 119.800 -0.388 0.000 2.435 420 Q HA -0.156 4.187 4.340 0.004 0.000 0.207 420 Q C 1.722 177.268 176.000 -0.758 0.000 0.956 420 Q CA 1.014 56.576 55.803 -0.403 0.000 0.917 420 Q CB -0.397 28.201 28.738 -0.234 0.000 0.997 420 Q HN 0.810 nan 8.270 nan 0.000 0.497 421 W N 1.292 121.913 121.300 -1.132 0.000 2.290 421 W HA -0.257 4.405 4.660 0.004 0.000 0.311 421 W C 1.403 177.592 176.519 -0.551 0.000 1.238 421 W CA 1.720 58.338 57.345 -1.211 0.000 1.255 421 W CB -1.470 27.413 29.460 -0.961 0.000 1.145 421 W HN 0.207 nan 8.180 nan 0.000 0.506 422 S N 0.886 115.721 115.700 -1.442 0.000 2.507 422 S HA -0.042 4.431 4.470 0.004 0.000 0.235 422 S C 0.560 174.872 174.600 -0.480 0.000 0.988 422 S CA 0.626 58.141 58.200 -1.141 0.000 0.944 422 S CB -0.436 62.028 63.200 -1.227 0.000 0.762 422 S HN 0.252 nan 8.310 nan 0.000 0.526 423 K N 1.307 121.517 120.400 -0.316 0.000 2.419 423 K HA 0.606 4.929 4.320 0.004 0.000 0.244 423 K C -1.290 175.353 176.600 0.071 0.000 1.045 423 K CA -0.315 55.919 56.287 -0.089 0.000 1.004 423 K CB 1.291 33.777 32.500 -0.024 0.000 1.376 423 K HN 0.235 nan 8.250 nan 0.000 0.460 424 L N 1.482 122.745 121.223 0.067 0.000 2.493 424 L HA 0.357 4.699 4.340 0.004 0.000 0.265 424 L C -1.763 175.101 176.870 -0.009 0.000 0.954 424 L CA -0.487 54.447 54.840 0.157 0.000 0.844 424 L CB 2.175 44.416 42.059 0.304 0.000 1.302 424 L HN 0.330 nan 8.230 nan 0.000 0.405 425 Q N 3.226 122.972 119.800 -0.089 0.000 2.360 425 Q HA 0.572 4.915 4.340 0.004 0.000 0.254 425 Q C -1.556 174.118 176.000 -0.544 0.000 0.975 425 Q CA -0.274 55.305 55.803 -0.374 0.000 0.912 425 Q CB 1.263 29.738 28.738 -0.438 0.000 1.212 425 Q HN 0.531 nan 8.270 nan 0.000 0.452 426 V N 5.932 125.544 119.914 -0.503 0.000 2.406 426 V HA 0.425 4.547 4.120 0.004 0.000 0.272 426 V C -0.373 175.396 176.094 -0.541 0.000 1.043 426 V CA -0.390 61.681 62.300 -0.382 0.000 0.915 426 V CB 0.135 31.833 31.823 -0.208 0.000 0.988 426 V HN 0.602 nan 8.190 nan 0.000 0.466 427 F N 2.405 122.241 119.950 -0.190 0.000 2.450 427 F HA 0.460 4.989 4.527 0.004 0.000 0.332 427 F C 0.329 175.987 175.800 -0.236 0.000 1.093 427 F CA -0.850 57.039 58.000 -0.186 0.000 1.003 427 F CB 1.392 40.301 39.000 -0.152 0.000 1.151 427 F HN 0.417 nan 8.300 nan 0.000 0.474 428 D N 2.169 122.563 120.400 -0.010 0.000 2.373 428 D HA 0.452 5.094 4.640 0.004 0.000 0.227 428 D C -0.314 175.818 176.300 -0.280 0.000 1.091 428 D CA -0.196 53.712 54.000 -0.153 0.000 0.840 428 D CB 1.435 42.184 40.800 -0.085 0.000 1.060 428 D HN 0.618 nan 8.370 nan 0.000 0.502 429 A N 4.604 127.087 122.820 -0.563 0.000 2.701 429 A HA 0.192 4.515 4.320 0.004 0.000 0.297 429 A C 1.441 178.738 177.584 -0.478 0.000 1.197 429 A CA -0.417 51.041 52.037 -0.965 0.000 0.963 429 A CB -0.016 17.940 19.000 -1.741 0.000 1.175 429 A HN 0.563 nan 8.150 nan 0.000 0.531 430 R N 0.367 120.711 120.500 -0.260 0.000 2.307 430 R HA -0.060 4.283 4.340 0.004 0.000 0.199 430 R C 0.563 176.820 176.300 -0.071 0.000 1.000 430 R CA 1.182 57.198 56.100 -0.141 0.000 1.023 430 R CB 0.029 30.287 30.300 -0.070 0.000 0.908 430 R HN 0.678 nan 8.270 nan 0.000 0.473 431 D N -0.853 119.541 120.400 -0.011 0.000 2.340 431 D HA -0.054 4.588 4.640 0.004 0.000 0.220 431 D C 0.353 176.739 176.300 0.142 0.000 1.039 431 D CA -0.259 53.784 54.000 0.071 0.000 0.866 431 D CB -0.298 40.567 40.800 0.109 0.000 0.913 431 D HN 0.002 nan 8.370 nan 0.000 0.523 432 C N 0.864 120.249 119.300 0.141 0.000 2.652 432 C HA 0.544 5.006 4.460 0.004 0.000 0.412 432 C C 1.725 176.911 174.990 0.325 0.000 1.294 432 C CA 0.682 59.894 59.018 0.323 0.000 2.127 432 C CB 0.254 28.275 27.740 0.468 0.000 2.691 432 C HN 0.575 nan 8.230 nan 0.000 0.615 433 T N 0.277 115.067 114.554 0.394 0.000 3.028 433 T HA 0.262 4.614 4.350 0.004 0.000 0.262 433 T C 0.257 175.150 174.700 0.321 0.000 0.916 433 T CA 0.650 62.996 62.100 0.410 0.000 0.873 433 T CB -0.237 68.778 68.868 0.245 0.000 1.232 433 T HN 0.943 nan 8.240 nan 0.000 0.529 434 T N -1.567 113.147 114.554 0.266 0.000 2.887 434 T HA 0.829 5.182 4.350 0.004 0.000 0.292 434 T C 1.494 176.261 174.700 0.112 0.000 1.087 434 T CA -0.213 61.974 62.100 0.146 0.000 1.009 434 T CB 1.419 70.393 68.868 0.176 0.000 1.203 434 T HN 0.133 nan 8.240 nan 0.000 0.518 435 A N 0.422 123.265 122.820 0.040 0.000 1.865 435 A HA -0.122 4.201 4.320 0.004 0.000 0.217 435 A C 2.011 179.522 177.584 -0.121 0.000 1.191 435 A CA 2.299 54.323 52.037 -0.022 0.000 0.623 435 A CB -1.761 17.292 19.000 0.088 0.000 0.826 435 A HN 1.041 nan 8.150 nan 0.000 0.444 436 H N -0.834 118.263 119.070 0.045 0.000 2.321 436 H HA -0.115 4.444 4.556 0.004 0.000 0.295 436 H C 2.368 177.682 175.328 -0.023 0.000 1.102 436 H CA 1.924 57.952 56.048 -0.032 0.000 1.266 436 H CB -0.419 29.430 29.762 0.144 0.000 1.363 436 H HN 0.512 nan 8.280 nan 0.000 0.492 437 G N -0.057 108.856 108.800 0.189 0.000 2.440 437 G HA2 -0.301 3.661 3.960 0.004 0.000 0.218 437 G HA3 -0.301 3.661 3.960 0.004 0.000 0.218 437 G C 1.611 176.655 174.900 0.240 0.000 1.154 437 G CA 1.292 46.515 45.100 0.205 0.000 0.767 437 G HN 0.299 nan 8.290 nan 0.000 0.552 438 M N -0.506 119.174 119.600 0.133 0.000 2.067 438 M HA 0.064 4.546 4.480 0.004 0.000 0.260 438 M C 2.309 178.647 176.300 0.062 0.000 1.069 438 M CA 1.297 56.624 55.300 0.044 0.000 1.117 438 M CB -0.599 31.817 32.600 -0.306 0.000 1.334 438 M HN 0.263 nan 8.290 nan 0.000 0.407 439 F N 1.169 120.872 119.950 -0.412 0.000 2.106 439 F HA -0.414 4.116 4.527 0.004 0.000 0.299 439 F C 2.119 177.812 175.800 -0.178 0.000 1.082 439 F CA 1.953 59.675 58.000 -0.463 0.000 1.244 439 F CB -0.124 38.354 39.000 -0.870 0.000 0.997 439 F HN 0.261 nan 8.300 nan 0.000 0.486 440 N N -0.979 117.586 118.700 -0.225 0.000 2.251 440 N HA -0.165 4.577 4.740 0.004 0.000 0.181 440 N C 1.696 177.061 175.510 -0.241 0.000 1.019 440 N CA 1.166 53.991 53.050 -0.375 0.000 0.862 440 N CB -0.574 37.753 38.487 -0.267 0.000 0.992 440 N HN 0.369 nan 8.380 nan 0.000 0.429 441 Y N 0.374 120.648 120.300 -0.043 0.000 2.193 441 Y HA -0.136 4.416 4.550 0.004 0.000 0.285 441 Y C 1.909 177.806 175.900 -0.005 0.000 1.166 441 Y CA 1.147 59.251 58.100 0.007 0.000 1.181 441 Y CB -0.012 38.579 38.460 0.219 0.000 0.976 441 Y HN 0.165 nan 8.280 nan 0.000 0.520 442 I N -1.961 118.718 120.570 0.182 0.000 2.277 442 I HA -0.289 3.884 4.170 0.004 0.000 0.243 442 I C 2.363 178.484 176.117 0.006 0.000 1.094 442 I CA 0.477 61.853 61.300 0.128 0.000 1.393 442 I CB -0.514 37.570 38.000 0.141 0.000 1.078 442 I HN 0.243 nan 8.210 nan 0.000 0.417 443 C N 1.260 120.471 119.300 -0.148 0.000 2.363 443 C HA -0.246 4.217 4.460 0.004 0.000 0.274 443 C C 2.615 177.532 174.990 -0.122 0.000 1.183 443 C CA 1.407 60.296 59.018 -0.216 0.000 1.771 443 C CB -1.500 25.930 27.740 -0.517 0.000 2.059 443 C HN 0.565 nan 8.230 nan 0.000 0.455 444 N N -0.739 117.867 118.700 -0.157 0.000 2.309 444 N HA -0.112 4.630 4.740 0.004 0.000 0.182 444 N C 1.392 176.822 175.510 -0.134 0.000 1.018 444 N CA 1.309 54.259 53.050 -0.167 0.000 0.876 444 N CB -0.807 37.513 38.487 -0.278 0.000 0.972 444 N HN 0.801 nan 8.380 nan 0.000 0.434 445 H N 0.212 119.161 119.070 -0.203 0.000 2.293 445 H HA 0.003 4.561 4.556 0.004 0.000 0.300 445 H C 1.765 177.131 175.328 0.064 0.000 1.082 445 H CA 1.441 57.427 56.048 -0.103 0.000 1.308 445 H CB 0.112 29.863 29.762 -0.018 0.000 1.375 445 H HN -0.109 nan 8.280 nan 0.000 0.495 446 V N 0.892 120.981 119.914 0.290 0.000 2.490 446 V HA -0.230 3.893 4.120 0.004 0.000 0.250 446 V C 2.460 178.650 176.094 0.160 0.000 1.061 446 V CA 2.163 64.588 62.300 0.208 0.000 1.064 446 V CB -0.479 31.384 31.823 0.067 0.000 0.670 446 V HN 0.403 nan 8.190 nan 0.000 0.461 447 K N -0.715 119.750 120.400 0.108 0.000 2.007 447 K HA -0.207 4.115 4.320 0.004 0.000 0.206 447 K C 2.264 178.933 176.600 0.115 0.000 1.047 447 K CA 1.722 58.056 56.287 0.078 0.000 0.937 447 K CB -0.409 32.111 32.500 0.034 0.000 0.718 447 K HN 0.475 nan 8.250 nan 0.000 0.438 448 Y N 0.845 121.170 120.300 0.041 0.000 2.097 448 Y HA -0.289 4.263 4.550 0.004 0.000 0.282 448 Y C 1.975 177.950 175.900 0.124 0.000 1.152 448 Y CA 2.010 60.164 58.100 0.090 0.000 1.136 448 Y CB -0.477 38.077 38.460 0.156 0.000 0.975 448 Y HN 0.192 nan 8.280 nan 0.000 0.498 449 A N -0.438 122.578 122.820 0.327 0.000 1.883 449 A HA -0.216 4.106 4.320 0.004 0.000 0.217 449 A C 2.209 179.878 177.584 0.143 0.000 1.186 449 A CA 2.459 54.655 52.037 0.265 0.000 0.624 449 A CB -1.431 17.791 19.000 0.370 0.000 0.822 449 A HN 0.553 nan 8.150 nan 0.000 0.444 450 T N -0.313 114.318 114.554 0.128 0.000 2.652 450 T HA -0.158 4.194 4.350 0.004 0.000 0.267 450 T C 1.155 175.864 174.700 0.015 0.000 1.039 450 T CA 1.564 63.714 62.100 0.083 0.000 1.153 450 T CB -0.453 68.461 68.868 0.077 0.000 0.863 450 T HN 0.683 nan 8.240 nan 0.000 0.428 451 N N 0.818 119.498 118.700 -0.034 0.000 2.740 451 N HA -0.222 4.521 4.740 0.004 0.000 0.248 451 N C -0.176 175.306 175.510 -0.046 0.000 1.062 451 N CA 0.922 53.923 53.050 -0.081 0.000 0.704 451 N CB -1.629 36.771 38.487 -0.145 0.000 0.968 451 N HN 0.607 nan 8.380 nan 0.000 0.547 452 K N -2.487 117.899 120.400 -0.023 0.000 3.088 452 K HA -0.211 4.111 4.320 0.004 0.000 0.273 452 K C 0.991 177.574 176.600 -0.028 0.000 1.111 452 K CA 1.243 57.516 56.287 -0.022 0.000 0.803 452 K CB -1.615 30.869 32.500 -0.028 0.000 1.226 452 K HN 1.008 nan 8.250 nan 0.000 0.485 453 G N 0.259 109.048 108.800 -0.018 0.000 2.253 453 G HA2 -0.310 3.653 3.960 0.004 0.000 0.209 453 G HA3 -0.310 3.653 3.960 0.004 0.000 0.209 453 G C -0.135 174.746 174.900 -0.031 0.000 0.997 453 G CA 0.093 45.179 45.100 -0.023 0.000 0.640 453 G HN 0.451 nan 8.290 nan 0.000 0.496 454 N N 1.183 119.856 118.700 -0.046 0.000 3.229 454 N HA 0.430 5.173 4.740 0.004 0.000 0.275 454 N C 0.298 175.774 175.510 -0.056 0.000 1.225 454 N CA -0.714 52.290 53.050 -0.076 0.000 1.119 454 N CB -0.114 38.324 38.487 -0.080 0.000 1.392 454 N HN 0.139 nan 8.380 nan 0.000 0.520 455 L N 2.120 123.337 121.223 -0.011 0.000 2.573 455 L HA -0.012 4.330 4.340 0.004 0.000 0.290 455 L C 0.659 177.652 176.870 0.204 0.000 1.247 455 L CA 1.164 56.082 54.840 0.130 0.000 0.876 455 L CB 0.140 42.373 42.059 0.289 0.000 1.123 455 L HN 0.394 nan 8.230 nan 0.000 0.505 456 R N 1.216 121.869 120.500 0.256 0.000 2.686 456 R HA 0.484 4.826 4.340 0.004 0.000 0.286 456 R C -0.679 175.839 176.300 0.364 0.000 0.969 456 R CA -0.773 55.514 56.100 0.312 0.000 0.898 456 R CB 1.761 32.128 30.300 0.111 0.000 1.183 456 R HN 0.533 nan 8.270 nan 0.000 0.456 457 S N 1.242 117.154 115.700 0.352 0.000 2.531 457 S HA 0.515 4.987 4.470 0.004 0.000 0.279 457 S C -0.422 174.274 174.600 0.160 0.000 1.305 457 S CA -0.260 58.060 58.200 0.201 0.000 1.058 457 S CB 1.196 64.529 63.200 0.221 0.000 0.899 457 S HN 0.661 nan 8.310 nan 0.000 0.493 458 A N 3.001 125.876 122.820 0.091 0.000 2.594 458 A HA 0.861 5.183 4.320 0.004 0.000 0.291 458 A C -1.246 176.386 177.584 0.080 0.000 1.105 458 A CA -0.685 51.333 52.037 -0.031 0.000 0.694 458 A CB 1.200 20.095 19.000 -0.175 0.000 1.291 458 A HN 0.794 nan 8.150 nan 0.000 0.410 459 I N 0.224 120.835 120.570 0.067 0.000 2.722 459 I HA 0.615 4.788 4.170 0.004 0.000 0.295 459 I C -1.105 175.140 176.117 0.214 0.000 1.161 459 I CA -0.176 61.273 61.300 0.249 0.000 1.032 459 I CB 2.446 40.561 38.000 0.190 0.000 1.244 459 I HN 0.607 nan 8.210 nan 0.000 0.421 460 T N 7.797 122.505 114.554 0.257 0.000 2.770 460 T HA 0.546 4.899 4.350 0.004 0.000 0.283 460 T C -0.251 174.259 174.700 -0.317 0.000 0.988 460 T CA -0.221 61.869 62.100 -0.017 0.000 0.957 460 T CB 0.848 69.693 68.868 -0.039 0.000 0.930 460 T HN 0.306 nan 8.240 nan 0.000 0.443 461 I N 4.355 124.657 120.570 -0.446 0.000 2.337 461 I HA 0.342 4.514 4.170 0.004 0.000 0.285 461 I C -0.252 175.511 176.117 -0.590 0.000 1.041 461 I CA -0.701 60.346 61.300 -0.422 0.000 1.199 461 I CB 0.204 37.959 38.000 -0.408 0.000 1.370 461 I HN 0.479 nan 8.210 nan 0.000 0.470 462 F N 6.524 126.425 119.950 -0.083 0.000 2.480 462 F HA 0.276 4.805 4.527 0.004 0.000 0.319 462 F C -1.772 173.916 175.800 -0.185 0.000 1.230 462 F CA -2.112 55.773 58.000 -0.191 0.000 1.285 462 F CB -0.553 38.386 39.000 -0.103 0.000 1.208 462 F HN 0.239 nan 8.300 nan 0.000 0.579 463 P HA -0.001 nan 4.420 nan 0.000 0.265 463 P C -0.873 176.330 177.300 -0.161 0.000 1.193 463 P CA -0.232 62.699 63.100 -0.281 0.000 0.765 463 P CB 0.263 31.632 31.700 -0.551 0.000 0.823 464 Q N 3.246 122.900 119.800 -0.243 0.000 2.394 464 Q HA -0.074 4.269 4.340 0.004 0.000 0.303 464 Q C 0.231 176.078 176.000 -0.255 0.000 1.117 464 Q CA -0.055 55.399 55.803 -0.581 0.000 0.966 464 Q CB 0.503 28.711 28.738 -0.883 0.000 1.275 464 Q HN 0.370 nan 8.270 nan 0.000 0.429 465 R N 0.659 121.022 120.500 -0.227 0.000 2.698 465 R HA -0.020 4.323 4.340 0.004 0.000 0.266 465 R C 0.291 176.542 176.300 -0.081 0.000 1.026 465 R CA 1.132 57.184 56.100 -0.081 0.000 1.102 465 R CB 0.514 30.767 30.300 -0.078 0.000 0.978 465 R HN 0.966 nan 8.270 nan 0.000 0.436 466 T N -0.944 113.607 114.554 -0.006 0.000 3.479 466 T HA 0.024 4.377 4.350 0.004 0.000 0.197 466 T C 0.809 175.509 174.700 0.001 0.000 0.912 466 T CA 0.184 62.272 62.100 -0.020 0.000 1.281 466 T CB -0.313 68.540 68.868 -0.026 0.000 1.588 466 T HN 0.718 nan 8.240 nan 0.000 0.389 467 D N 1.081 121.504 120.400 0.039 0.000 2.339 467 D HA 0.291 4.933 4.640 0.004 0.000 0.217 467 D C 1.616 177.956 176.300 0.066 0.000 1.050 467 D CA 0.519 54.551 54.000 0.053 0.000 0.856 467 D CB -0.611 40.232 40.800 0.072 0.000 0.922 467 D HN 0.928 nan 8.370 nan 0.000 0.518 468 G N 0.886 109.728 108.800 0.070 0.000 2.175 468 G HA2 -0.411 3.551 3.960 0.004 0.000 0.265 468 G HA3 -0.411 3.551 3.960 0.004 0.000 0.265 468 G C 0.997 175.932 174.900 0.059 0.000 0.979 468 G CA 0.717 45.848 45.100 0.052 0.000 0.663 468 G HN 0.479 nan 8.290 nan 0.000 0.533 469 K N -1.003 119.466 120.400 0.115 0.000 2.367 469 K HA 0.217 4.539 4.320 0.004 0.000 0.194 469 K C 0.852 177.398 176.600 -0.090 0.000 1.027 469 K CA 0.420 56.734 56.287 0.045 0.000 1.075 469 K CB 0.299 32.851 32.500 0.087 0.000 0.845 469 K HN 0.512 nan 8.250 nan 0.000 0.529 470 H N 0.232 119.327 119.070 0.041 0.000 2.492 470 H HA 0.173 4.732 4.556 0.004 0.000 0.264 470 H C -1.067 174.325 175.328 0.107 0.000 1.150 470 H CA -0.796 55.289 56.048 0.062 0.000 0.962 470 H CB 0.174 29.985 29.762 0.081 0.000 1.766 470 H HN -0.016 nan 8.280 nan 0.000 0.589 471 D N 0.514 121.000 120.400 0.142 0.000 2.458 471 D HA -0.029 4.613 4.640 0.004 0.000 0.243 471 D C -0.065 176.333 176.300 0.163 0.000 1.146 471 D CA 0.370 54.475 54.000 0.175 0.000 0.877 471 D CB 0.347 41.208 40.800 0.101 0.000 1.176 471 D HN 0.109 nan 8.370 nan 0.000 0.461 472 F N 2.973 122.956 119.950 0.055 0.000 2.438 472 F HA 0.266 4.795 4.527 0.004 0.000 0.356 472 F C 1.111 176.938 175.800 0.044 0.000 1.099 472 F CA -0.049 57.970 58.000 0.031 0.000 1.185 472 F CB 0.472 39.502 39.000 0.051 0.000 1.115 472 F HN -0.116 nan 8.300 nan 0.000 0.526 473 R N 1.878 122.453 120.500 0.125 0.000 2.744 473 R HA 0.583 4.926 4.340 0.004 0.000 0.279 473 R C -1.485 174.925 176.300 0.184 0.000 0.977 473 R CA -1.081 55.121 56.100 0.170 0.000 0.906 473 R CB 2.055 32.467 30.300 0.187 0.000 1.197 473 R HN 0.310 nan 8.270 nan 0.000 0.463 474 V N 2.978 123.002 119.914 0.183 0.000 2.333 474 V HA 0.127 4.249 4.120 0.004 0.000 0.274 474 V C 0.418 176.722 176.094 0.350 0.000 1.028 474 V CA -0.500 61.914 62.300 0.191 0.000 0.851 474 V CB 1.054 32.927 31.823 0.083 0.000 1.000 474 V HN 0.724 nan 8.190 nan 0.000 0.456 475 W N 2.450 123.823 121.300 0.122 0.000 2.425 475 W HA -0.037 4.625 4.660 0.004 0.000 0.277 475 W C 1.031 177.750 176.519 0.334 0.000 1.231 475 W CA -0.228 57.316 57.345 0.332 0.000 1.248 475 W CB -0.813 28.894 29.460 0.412 0.000 1.117 475 W HN 0.536 nan 8.180 nan 0.000 0.568 476 N N 0.092 118.909 118.700 0.196 0.000 2.492 476 N HA 0.042 4.784 4.740 0.004 0.000 0.260 476 N C 1.324 176.702 175.510 -0.220 0.000 1.215 476 N CA 0.792 53.579 53.050 -0.439 0.000 0.923 476 N CB 0.832 39.074 38.487 -0.409 0.000 1.092 476 N HN -0.098 nan 8.380 nan 0.000 0.448 477 S N 1.388 116.936 115.700 -0.253 0.000 2.414 477 S HA -0.076 4.396 4.470 0.004 0.000 0.227 477 S C 0.285 174.778 174.600 -0.178 0.000 1.022 477 S CA 0.632 58.751 58.200 -0.135 0.000 0.958 477 S CB -0.019 63.155 63.200 -0.043 0.000 0.797 477 S HN 0.660 nan 8.310 nan 0.000 0.493 478 Q N -0.344 119.318 119.800 -0.231 0.000 2.394 478 Q HA 0.534 4.876 4.340 0.004 0.000 0.273 478 Q C 0.265 176.084 176.000 -0.302 0.000 1.089 478 Q CA -0.540 55.110 55.803 -0.254 0.000 0.812 478 Q CB 1.982 30.606 28.738 -0.190 0.000 1.353 478 Q HN 0.109 nan 8.270 nan 0.000 0.438 479 L N 0.766 121.814 121.223 -0.292 0.000 2.127 479 L HA -0.027 4.315 4.340 0.004 0.000 0.211 479 L C 0.498 177.184 176.870 -0.307 0.000 1.089 479 L CA 1.326 56.012 54.840 -0.258 0.000 0.757 479 L CB -0.064 41.854 42.059 -0.235 0.000 0.899 479 L HN 0.504 nan 8.230 nan 0.000 0.434 480 I N -0.404 119.894 120.570 -0.453 0.000 2.478 480 I HA 0.402 4.574 4.170 0.004 0.000 0.287 480 I C -0.382 175.122 176.117 -1.021 0.000 1.042 480 I CA -0.471 60.424 61.300 -0.675 0.000 1.067 480 I CB 1.902 39.443 38.000 -0.764 0.000 1.233 480 I HN 0.032 nan 8.210 nan 0.000 0.431 481 R N 4.641 124.662 120.500 -0.798 0.000 2.634 481 R HA 0.401 4.743 4.340 0.004 0.000 0.263 481 R C -1.772 174.295 176.300 -0.389 0.000 1.060 481 R CA -0.835 54.886 56.100 -0.632 0.000 0.898 481 R CB 2.521 32.610 30.300 -0.351 0.000 1.253 481 R HN 0.455 nan 8.270 nan 0.000 0.461 482 Y N 0.661 120.985 120.300 0.040 0.000 2.301 482 Y HA 0.426 4.978 4.550 0.004 0.000 0.328 482 Y C 1.112 177.053 175.900 0.068 0.000 1.242 482 Y CA -0.484 57.693 58.100 0.127 0.000 1.323 482 Y CB 0.982 39.634 38.460 0.320 0.000 1.266 482 Y HN 0.608 nan 8.280 nan 0.000 0.527 483 A N 1.254 124.212 122.820 0.230 0.000 2.346 483 A HA 0.623 4.945 4.320 0.004 0.000 0.252 483 A C 0.377 177.889 177.584 -0.120 0.000 1.089 483 A CA 0.293 52.303 52.037 -0.044 0.000 0.797 483 A CB -0.199 18.720 19.000 -0.135 0.000 1.047 483 A HN 0.903 nan 8.150 nan 0.000 0.494 484 G N -0.591 108.021 108.800 -0.314 0.000 2.741 484 G HA2 0.559 4.521 3.960 0.004 0.000 0.293 484 G HA3 0.559 4.521 3.960 0.004 0.000 0.293 484 G C -1.587 173.169 174.900 -0.240 0.000 1.457 484 G CA -0.282 44.709 45.100 -0.182 0.000 1.098 484 G HN 0.530 nan 8.290 nan 0.000 0.536 485 Y N 1.220 121.555 120.300 0.058 0.000 2.332 485 Y HA 0.451 5.003 4.550 0.004 0.000 0.326 485 Y C 0.479 176.394 175.900 0.025 0.000 0.978 485 Y CA -1.080 57.051 58.100 0.053 0.000 1.205 485 Y CB 2.312 40.804 38.460 0.054 0.000 1.131 485 Y HN 0.475 nan 8.280 nan 0.000 0.462 486 K N 3.469 123.958 120.400 0.149 0.000 2.416 486 K HA 0.113 4.436 4.320 0.004 0.000 0.283 486 K C -0.213 176.436 176.600 0.082 0.000 1.037 486 K CA -0.031 56.309 56.287 0.089 0.000 0.995 486 K CB 0.489 33.026 32.500 0.062 0.000 0.938 486 K HN 0.554 nan 8.250 nan 0.000 0.475 487 Q N 4.585 124.420 119.800 0.057 0.000 2.221 487 Q HA 0.181 4.524 4.340 0.004 0.000 0.242 487 Q C -1.669 174.345 176.000 0.023 0.000 0.940 487 Q CA -1.915 53.908 55.803 0.035 0.000 0.896 487 Q CB 0.825 29.577 28.738 0.024 0.000 1.226 487 Q HN 0.539 nan 8.270 nan 0.000 0.463 488 P HA -0.127 nan 4.420 nan 0.000 0.236 488 P C 0.065 177.370 177.300 0.008 0.000 1.172 488 P CA 1.084 64.189 63.100 0.009 0.000 0.759 488 P CB 0.227 31.928 31.700 0.001 0.000 0.843 489 D N -2.766 117.640 120.400 0.009 0.000 2.474 489 D HA 0.171 4.813 4.640 0.004 0.000 0.213 489 D C 1.453 177.759 176.300 0.011 0.000 1.120 489 D CA 0.439 54.444 54.000 0.007 0.000 0.836 489 D CB -0.144 40.658 40.800 0.004 0.000 1.019 489 D HN 0.185 nan 8.370 nan 0.000 0.507 490 G N 0.554 109.363 108.800 0.016 0.000 2.307 490 G HA2 -0.245 3.717 3.960 0.004 0.000 0.210 490 G HA3 -0.245 3.717 3.960 0.004 0.000 0.210 490 G C 0.396 175.308 174.900 0.020 0.000 1.005 490 G CA 0.091 45.202 45.100 0.018 0.000 0.634 490 G HN 0.771 nan 8.290 nan 0.000 0.496 491 S N 1.282 116.993 115.700 0.018 0.000 2.549 491 S HA 0.511 4.983 4.470 0.004 0.000 0.286 491 S C 0.326 174.943 174.600 0.027 0.000 1.314 491 S CA 0.793 59.004 58.200 0.019 0.000 1.062 491 S CB 1.416 64.626 63.200 0.017 0.000 0.865 491 S HN 0.638 nan 8.310 nan 0.000 0.498 492 T N 3.525 118.094 114.554 0.024 0.000 2.909 492 T HA 0.418 4.770 4.350 0.004 0.000 0.289 492 T C -0.150 174.577 174.700 0.045 0.000 1.005 492 T CA -0.650 61.472 62.100 0.037 0.000 1.084 492 T CB 0.775 69.649 68.868 0.010 0.000 0.975 492 T HN 0.630 nan 8.240 nan 0.000 0.509 493 L N 2.759 124.036 121.223 0.090 0.000 2.275 493 L HA 0.713 5.055 4.340 0.004 0.000 0.288 493 L C 0.445 177.409 176.870 0.157 0.000 1.046 493 L CA 0.693 55.596 54.840 0.104 0.000 0.805 493 L CB -0.255 41.858 42.059 0.090 0.000 1.193 493 L HN 1.003 nan 8.230 nan 0.000 0.426 494 G N 3.729 112.571 108.800 0.070 0.000 2.710 494 G HA2 -0.174 3.788 3.960 0.004 0.000 0.668 494 G HA3 -0.174 3.788 3.960 0.004 0.000 0.668 494 G C -0.871 173.879 174.900 -0.250 0.000 1.320 494 G CA -0.300 44.814 45.100 0.024 0.000 0.860 494 G HN 1.035 nan 8.290 nan 0.000 0.538 495 D N 0.634 120.847 120.400 -0.311 0.000 2.426 495 D HA 0.317 4.959 4.640 0.004 0.000 0.261 495 D C -0.719 175.482 176.300 -0.165 0.000 1.245 495 D CA -1.308 52.439 54.000 -0.421 0.000 0.917 495 D CB 1.047 41.945 40.800 0.164 0.000 1.123 495 D HN 0.057 nan 8.370 nan 0.000 0.508 496 P HA 0.038 nan 4.420 nan 0.000 0.229 496 P C 0.739 178.038 177.300 -0.001 0.000 1.160 496 P CA 0.616 63.678 63.100 -0.065 0.000 0.777 496 P CB 0.279 31.942 31.700 -0.061 0.000 0.814 497 A N -0.273 122.561 122.820 0.024 0.000 2.121 497 A HA -0.098 4.224 4.320 0.004 0.000 0.218 497 A C 1.617 179.247 177.584 0.077 0.000 1.154 497 A CA 1.343 53.419 52.037 0.066 0.000 0.679 497 A CB -0.752 18.306 19.000 0.098 0.000 0.795 497 A HN 0.127 nan 8.150 nan 0.000 0.458 498 N N -0.653 118.080 118.700 0.055 0.000 2.204 498 N HA 0.137 4.880 4.740 0.004 0.000 0.219 498 N C 1.149 176.681 175.510 0.037 0.000 1.151 498 N CA 0.205 53.290 53.050 0.058 0.000 0.867 498 N CB 0.636 39.143 38.487 0.032 0.000 1.043 498 N HN 0.164 nan 8.380 nan 0.000 0.516 499 V N 1.052 120.980 119.914 0.024 0.000 2.252 499 V HA -0.287 3.836 4.120 0.004 0.000 0.249 499 V C 2.530 178.630 176.094 0.009 0.000 1.056 499 V CA 1.857 64.162 62.300 0.008 0.000 1.022 499 V CB -0.344 31.493 31.823 0.024 0.000 0.641 499 V HN 0.389 nan 8.190 nan 0.000 0.445 500 Q N -1.349 118.472 119.800 0.035 0.000 2.046 500 Q HA -0.204 4.138 4.340 0.004 0.000 0.200 500 Q C 2.197 178.104 176.000 -0.154 0.000 0.975 500 Q CA 2.087 57.876 55.803 -0.024 0.000 0.836 500 Q CB -0.180 28.592 28.738 0.057 0.000 0.896 500 Q HN 0.663 nan 8.270 nan 0.000 0.428 501 F N 0.986 120.778 119.950 -0.262 0.000 2.102 501 F HA -0.241 4.289 4.527 0.004 0.000 0.298 501 F C 2.279 177.931 175.800 -0.247 0.000 1.105 501 F CA 1.883 59.677 58.000 -0.344 0.000 1.239 501 F CB -0.437 38.434 39.000 -0.216 0.000 0.991 501 F HN 0.020 nan 8.300 nan 0.000 0.474 502 T N 0.344 114.915 114.554 0.029 0.000 2.653 502 T HA -0.291 4.061 4.350 0.004 0.000 0.268 502 T C 1.629 176.279 174.700 -0.085 0.000 1.035 502 T CA 2.173 64.237 62.100 -0.060 0.000 1.154 502 T CB -0.464 68.326 68.868 -0.130 0.000 0.862 502 T HN 0.447 nan 8.240 nan 0.000 0.441 503 E N 0.512 120.655 120.200 -0.095 0.000 2.072 503 E HA -0.011 4.341 4.350 0.004 0.000 0.191 503 E C 2.253 178.761 176.600 -0.153 0.000 0.985 503 E CA 0.819 57.177 56.400 -0.070 0.000 0.801 503 E CB -0.319 29.345 29.700 -0.061 0.000 0.750 503 E HN 0.448 nan 8.360 nan 0.000 0.452 504 I N 1.235 121.629 120.570 -0.294 0.000 2.068 504 I HA -0.423 3.749 4.170 0.004 0.000 0.238 504 I C 2.483 178.384 176.117 -0.361 0.000 1.046 504 I CA 1.165 62.245 61.300 -0.366 0.000 1.306 504 I CB -0.605 37.053 38.000 -0.570 0.000 1.023 504 I HN 0.292 nan 8.210 nan 0.000 0.399 505 C N 1.001 119.984 119.300 -0.528 0.000 2.359 505 C HA -0.245 4.217 4.460 0.004 0.000 0.277 505 C C 2.679 177.647 174.990 -0.038 0.000 1.192 505 C CA 0.999 59.795 59.018 -0.369 0.000 1.759 505 C CB -1.124 26.312 27.740 -0.507 0.000 2.038 505 C HN 0.461 nan 8.230 nan 0.000 0.448 506 I N 0.360 120.996 120.570 0.110 0.000 2.367 506 I HA -0.336 3.836 4.170 0.004 0.000 0.256 506 I C 2.756 178.892 176.117 0.030 0.000 1.132 506 I CA 1.709 63.111 61.300 0.169 0.000 1.397 506 I CB -0.526 37.579 38.000 0.175 0.000 1.074 506 I HN 0.558 nan 8.210 nan 0.000 0.435 507 Q N 0.055 119.823 119.800 -0.053 0.000 2.137 507 Q HA -0.159 4.183 4.340 0.004 0.000 0.198 507 Q C 1.746 177.684 176.000 -0.103 0.000 0.960 507 Q CA 0.768 56.517 55.803 -0.091 0.000 0.847 507 Q CB 0.243 28.898 28.738 -0.139 0.000 0.915 507 Q HN 0.479 nan 8.270 nan 0.000 0.448 508 Q N -1.036 118.695 119.800 -0.115 0.000 2.482 508 Q HA 0.063 4.406 4.340 0.004 0.000 0.209 508 Q C 0.975 176.930 176.000 -0.075 0.000 0.961 508 Q CA 0.957 56.688 55.803 -0.119 0.000 0.945 508 Q CB 0.776 29.413 28.738 -0.168 0.000 1.012 508 Q HN 0.577 nan 8.270 nan 0.000 0.515 509 G N 0.117 108.902 108.800 -0.025 0.000 2.194 509 G HA2 -0.248 3.714 3.960 0.004 0.000 0.236 509 G HA3 -0.248 3.714 3.960 0.004 0.000 0.236 509 G C -0.267 174.664 174.900 0.052 0.000 0.987 509 G CA -0.177 44.918 45.100 -0.008 0.000 0.635 509 G HN 0.360 nan 8.290 nan 0.000 0.520 510 W N 3.795 125.026 121.300 -0.114 0.000 2.551 510 W HA 0.344 5.007 4.660 0.004 0.000 0.336 510 W C 0.453 176.948 176.519 -0.040 0.000 1.158 510 W CA 0.353 57.651 57.345 -0.078 0.000 1.258 510 W CB 0.488 29.904 29.460 -0.074 0.000 1.157 510 W HN 0.105 nan 8.180 nan 0.000 0.562 511 K N 6.415 126.539 120.400 -0.460 0.000 2.240 511 K HA 0.575 4.898 4.320 0.004 0.000 0.271 511 K C -0.248 175.756 176.600 -0.993 0.000 1.018 511 K CA -0.537 55.446 56.287 -0.507 0.000 0.874 511 K CB 1.121 33.431 32.500 -0.317 0.000 1.098 511 K HN 0.447 nan 8.250 nan 0.000 0.458 512 A N 4.793 127.124 122.820 -0.816 0.000 2.274 512 A HA 0.402 4.725 4.320 0.004 0.000 0.309 512 A C -1.530 175.753 177.584 -0.502 0.000 1.226 512 A CA -1.345 50.090 52.037 -1.003 0.000 0.853 512 A CB 0.445 19.254 19.000 -0.318 0.000 1.146 512 A HN 0.386 nan 8.150 nan 0.000 0.518 513 P HA -0.121 nan 4.420 nan 0.000 0.216 513 P C -0.152 177.030 177.300 -0.198 0.000 1.150 513 P CA 0.681 63.679 63.100 -0.171 0.000 0.837 513 P CB -0.018 31.672 31.700 -0.016 0.000 0.786 514 R N -1.626 118.726 120.500 -0.247 0.000 3.157 514 R HA -0.053 4.289 4.340 0.004 0.000 0.259 514 R C 0.524 176.670 176.300 -0.255 0.000 1.018 514 R CA 0.208 55.871 56.100 -0.729 0.000 0.678 514 R CB -2.531 27.339 30.300 -0.717 0.000 1.225 514 R HN 0.384 nan 8.270 nan 0.000 0.408 515 G N -0.572 108.266 108.800 0.063 0.000 3.013 515 G HA2 0.446 4.409 3.960 0.004 0.000 0.278 515 G HA3 0.446 4.409 3.960 0.004 0.000 0.278 515 G C 0.130 175.117 174.900 0.146 0.000 1.353 515 G CA -0.799 44.352 45.100 0.085 0.000 1.043 515 G HN 0.193 nan 8.290 nan 0.000 0.523 516 R N -1.409 119.094 120.500 0.005 0.000 2.285 516 R HA 0.141 4.483 4.340 0.004 0.000 0.213 516 R C 0.071 175.974 176.300 -0.662 0.000 1.068 516 R CA 1.073 57.027 56.100 -0.242 0.000 1.004 516 R CB -0.189 29.916 30.300 -0.326 0.000 0.873 516 R HN 0.399 nan 8.270 nan 0.000 0.467 517 F N 0.049 120.021 119.950 0.035 0.000 2.608 517 F HA 0.205 4.734 4.527 0.004 0.000 0.383 517 F C -0.840 174.963 175.800 0.005 0.000 1.371 517 F CA -1.163 56.660 58.000 -0.295 0.000 1.123 517 F CB 0.650 39.330 39.000 -0.534 0.000 1.207 517 F HN -0.164 nan 8.300 nan 0.000 0.512 518 D N 1.777 122.404 120.400 0.378 0.000 2.425 518 D HA 0.096 4.738 4.640 0.004 0.000 0.247 518 D C 0.246 176.869 176.300 0.539 0.000 1.147 518 D CA 0.341 54.622 54.000 0.468 0.000 0.879 518 D CB 2.004 43.138 40.800 0.557 0.000 1.179 518 D HN -0.095 nan 8.370 nan 0.000 0.456 519 V N 4.175 124.353 119.914 0.441 0.000 2.387 519 V HA 0.056 4.178 4.120 0.004 0.000 0.260 519 V C 0.920 177.094 176.094 0.133 0.000 1.054 519 V CA -0.527 61.922 62.300 0.249 0.000 0.967 519 V CB -0.028 31.886 31.823 0.151 0.000 1.036 519 V HN 0.342 nan 8.190 nan 0.000 0.481 520 L N 8.297 129.497 121.223 -0.039 0.000 2.503 520 L HA 0.150 4.492 4.340 0.004 0.000 0.287 520 L C -1.699 174.995 176.870 -0.293 0.000 1.252 520 L CA -0.993 53.649 54.840 -0.329 0.000 0.835 520 L CB 0.052 41.952 42.059 -0.265 0.000 1.099 520 L HN 0.433 nan 8.230 nan 0.000 0.516 521 P HA 0.163 nan 4.420 nan 0.000 0.277 521 P C -0.804 176.404 177.300 -0.153 0.000 1.240 521 P CA -0.444 62.467 63.100 -0.314 0.000 0.798 521 P CB 0.611 32.002 31.700 -0.515 0.000 0.979 522 L N 1.913 123.087 121.223 -0.082 0.000 2.410 522 L HA 0.141 4.483 4.340 0.004 0.000 0.273 522 L C 0.531 177.422 176.870 0.035 0.000 1.152 522 L CA -0.548 54.294 54.840 0.004 0.000 0.855 522 L CB 0.051 42.111 42.059 0.002 0.000 1.129 522 L HN 0.228 nan 8.230 nan 0.000 0.463 523 L N 5.947 127.245 121.223 0.125 0.000 2.265 523 L HA 0.511 4.853 4.340 0.004 0.000 0.289 523 L C -0.550 176.294 176.870 -0.043 0.000 1.033 523 L CA -0.003 54.820 54.840 -0.028 0.000 0.814 523 L CB 0.920 42.960 42.059 -0.033 0.000 1.203 523 L HN 0.384 nan 8.230 nan 0.000 0.423 524 L N 4.596 125.745 121.223 -0.124 0.000 2.385 524 L HA 0.540 4.883 4.340 0.004 0.000 0.273 524 L C -0.473 176.242 176.870 -0.258 0.000 0.990 524 L CA -0.590 54.181 54.840 -0.115 0.000 0.821 524 L CB 2.123 44.157 42.059 -0.041 0.000 1.279 524 L HN 0.560 nan 8.230 nan 0.000 0.412 525 Q N 2.565 122.218 119.800 -0.245 0.000 2.333 525 Q HA 0.736 5.078 4.340 0.004 0.000 0.265 525 Q C -1.277 174.484 176.000 -0.398 0.000 0.989 525 Q CA -0.517 55.105 55.803 -0.301 0.000 0.842 525 Q CB 2.082 30.755 28.738 -0.109 0.000 1.262 525 Q HN 0.770 nan 8.270 nan 0.000 0.451 526 A N 4.008 126.518 122.820 -0.517 0.000 2.350 526 A HA 0.389 4.711 4.320 0.004 0.000 0.324 526 A C 0.181 177.216 177.584 -0.916 0.000 1.118 526 A CA -0.471 50.932 52.037 -1.056 0.000 0.783 526 A CB 0.902 19.483 19.000 -0.698 0.000 1.236 526 A HN 1.092 nan 8.150 nan 0.000 0.457 527 N N 0.311 118.177 118.700 -1.389 0.000 2.696 527 N HA -0.274 4.468 4.740 0.004 0.000 0.249 527 N C 1.025 176.445 175.510 -0.150 0.000 1.090 527 N CA 1.748 54.622 53.050 -0.294 0.000 0.716 527 N CB -0.604 37.875 38.487 -0.013 0.000 1.020 527 N HN 2.146 nan 8.380 nan 0.000 0.548 528 G N -1.350 107.331 108.800 -0.198 0.000 2.176 528 G HA2 -0.300 3.662 3.960 0.004 0.000 0.253 528 G HA3 -0.300 3.662 3.960 0.004 0.000 0.253 528 G C 0.129 174.970 174.900 -0.098 0.000 0.979 528 G CA 0.390 45.413 45.100 -0.127 0.000 0.641 528 G HN 0.534 nan 8.290 nan 0.000 0.530 529 N N 1.603 120.206 118.700 -0.162 0.000 2.444 529 N HA 0.298 5.040 4.740 0.004 0.000 0.255 529 N C 0.123 175.504 175.510 -0.215 0.000 1.255 529 N CA -0.184 52.787 53.050 -0.132 0.000 0.933 529 N CB 0.343 38.748 38.487 -0.136 0.000 1.143 529 N HN 0.228 nan 8.380 nan 0.000 0.453 530 D N 1.134 121.414 120.400 -0.200 0.000 2.474 530 D HA 0.054 4.696 4.640 0.004 0.000 0.232 530 D C -1.780 174.207 176.300 -0.523 0.000 1.177 530 D CA -0.003 53.722 54.000 -0.458 0.000 0.876 530 D CB 0.124 40.829 40.800 -0.158 0.000 1.208 530 D HN 0.334 nan 8.370 nan 0.000 0.464 531 P HA 0.333 nan 4.420 nan 0.000 0.286 531 P C -1.080 175.944 177.300 -0.460 0.000 1.292 531 P CA -0.640 62.064 63.100 -0.660 0.000 0.842 531 P CB 1.417 32.444 31.700 -1.122 0.000 1.207 532 E N 0.044 120.017 120.200 -0.379 0.000 2.340 532 E HA 0.498 4.850 4.350 0.004 0.000 0.273 532 E C -0.463 175.765 176.600 -0.620 0.000 0.891 532 E CA -1.046 55.087 56.400 -0.445 0.000 0.757 532 E CB 1.305 30.737 29.700 -0.447 0.000 1.231 532 E HN 0.225 nan 8.360 nan 0.000 0.439 533 L N 1.267 122.078 121.223 -0.688 0.000 2.472 533 L HA 0.430 4.772 4.340 0.004 0.000 0.260 533 L C -0.498 175.711 176.870 -1.102 0.000 1.209 533 L CA 0.105 54.566 54.840 -0.631 0.000 0.817 533 L CB 0.062 41.895 42.059 -0.377 0.000 1.106 533 L HN 0.561 nan 8.230 nan 0.000 0.479 534 F N -0.713 119.006 119.950 -0.384 0.000 2.652 534 F HA 0.198 4.727 4.527 0.004 0.000 0.320 534 F C -0.389 175.104 175.800 -0.512 0.000 1.115 534 F CA -0.647 56.986 58.000 -0.612 0.000 1.053 534 F CB 1.417 39.786 39.000 -1.051 0.000 1.297 534 F HN 0.341 nan 8.300 nan 0.000 0.471 535 Q N 3.472 123.175 119.800 -0.161 0.000 2.296 535 Q HA 0.524 4.866 4.340 0.004 0.000 0.257 535 Q C -0.414 175.660 176.000 0.123 0.000 0.942 535 Q CA -0.676 55.133 55.803 0.011 0.000 0.939 535 Q CB 1.233 30.042 28.738 0.119 0.000 1.198 535 Q HN 0.569 nan 8.270 nan 0.000 0.429 536 I N 6.459 127.133 120.570 0.174 0.000 2.752 536 I HA -0.029 4.143 4.170 0.004 0.000 0.289 536 I C -1.965 174.299 176.117 0.245 0.000 1.197 536 I CA -1.422 60.063 61.300 0.309 0.000 1.432 536 I CB 0.189 38.294 38.000 0.175 0.000 1.359 536 I HN 0.379 nan 8.210 nan 0.000 0.571 537 P HA 0.075 nan 4.420 nan 0.000 0.267 537 P C -2.056 175.315 177.300 0.118 0.000 1.209 537 P CA -1.067 62.133 63.100 0.167 0.000 0.763 537 P CB 0.230 32.004 31.700 0.123 0.000 0.816 538 P HA -0.203 nan 4.420 nan 0.000 0.218 538 P C 1.290 178.634 177.300 0.074 0.000 1.148 538 P CA 1.365 64.522 63.100 0.096 0.000 0.822 538 P CB -0.184 31.573 31.700 0.096 0.000 0.784 539 E N -0.557 119.681 120.200 0.063 0.000 2.409 539 E HA -0.114 4.238 4.350 0.004 0.000 0.198 539 E C 1.409 178.033 176.600 0.041 0.000 1.024 539 E CA 0.872 57.299 56.400 0.046 0.000 0.861 539 E CB -0.867 28.855 29.700 0.038 0.000 0.788 539 E HN 0.227 nan 8.360 nan 0.000 0.521 540 L N 0.905 122.157 121.223 0.049 0.000 2.446 540 L HA 0.068 4.411 4.340 0.004 0.000 0.219 540 L C 0.708 177.605 176.870 0.045 0.000 1.116 540 L CA 0.447 55.312 54.840 0.041 0.000 0.844 540 L CB 0.444 42.526 42.059 0.039 0.000 0.970 540 L HN -0.113 nan 8.230 nan 0.000 0.457 541 V N 1.644 121.589 119.914 0.051 0.000 2.322 541 V HA 0.133 4.255 4.120 0.004 0.000 0.258 541 V C 0.073 176.201 176.094 0.057 0.000 1.074 541 V CA -0.667 61.662 62.300 0.048 0.000 0.909 541 V CB 0.695 32.549 31.823 0.052 0.000 1.090 541 V HN -0.005 nan 8.190 nan 0.000 0.486 542 L N 5.746 127.003 121.223 0.057 0.000 2.360 542 L HA 0.392 4.734 4.340 0.004 0.000 0.276 542 L C 0.250 177.152 176.870 0.053 0.000 1.121 542 L CA 0.866 55.730 54.840 0.040 0.000 0.845 542 L CB 0.358 42.434 42.059 0.028 0.000 1.143 542 L HN 0.637 nan 8.230 nan 0.000 0.452 543 E N 3.320 123.531 120.200 0.017 0.000 2.343 543 E HA 0.565 4.917 4.350 0.004 0.000 0.270 543 E C -1.505 175.048 176.600 -0.079 0.000 0.895 543 E CA -0.947 55.465 56.400 0.020 0.000 0.767 543 E CB 2.555 32.295 29.700 0.067 0.000 1.248 543 E HN 0.314 nan 8.360 nan 0.000 0.440 544 V N 3.105 122.950 119.914 -0.114 0.000 2.407 544 V HA 0.310 4.432 4.120 0.004 0.000 0.291 544 V C -2.402 173.676 176.094 -0.026 0.000 1.018 544 V CA -2.082 60.110 62.300 -0.179 0.000 0.842 544 V CB 1.297 32.802 31.823 -0.530 0.000 0.996 544 V HN 0.529 nan 8.190 nan 0.000 0.426 545 P HA 0.273 nan 4.420 nan 0.000 0.271 545 P C -0.720 176.635 177.300 0.092 0.000 1.216 545 P CA -0.213 62.898 63.100 0.019 0.000 0.776 545 P CB 0.589 32.296 31.700 0.011 0.000 0.881 546 I N 4.228 124.894 120.570 0.159 0.000 2.304 546 I HA 0.312 4.484 4.170 0.004 0.000 0.291 546 I C 1.065 177.385 176.117 0.337 0.000 1.018 546 I CA -0.350 61.111 61.300 0.269 0.000 1.260 546 I CB 0.006 38.239 38.000 0.389 0.000 1.390 546 I HN 0.441 nan 8.210 nan 0.000 0.475 547 R N 5.533 126.185 120.500 0.253 0.000 2.888 547 R HA 0.528 4.870 4.340 0.004 0.000 0.266 547 R C -1.176 175.165 176.300 0.069 0.000 1.020 547 R CA -0.667 55.588 56.100 0.258 0.000 0.963 547 R CB 2.045 32.480 30.300 0.225 0.000 1.197 547 R HN 0.579 nan 8.270 nan 0.000 0.481 548 H N 1.594 120.538 119.070 -0.209 0.000 2.492 548 H HA 0.303 4.861 4.556 0.004 0.000 0.345 548 H C -1.780 173.231 175.328 -0.529 0.000 1.136 548 H CA -2.044 53.705 56.048 -0.498 0.000 1.202 548 H CB 2.495 31.855 29.762 -0.670 0.000 1.524 548 H HN 0.307 nan 8.280 nan 0.000 0.506 549 P HA -0.104 nan 4.420 nan 0.000 0.216 549 P C 0.421 177.423 177.300 -0.497 0.000 1.150 549 P CA 1.457 63.882 63.100 -1.125 0.000 0.837 549 P CB 0.669 31.606 31.700 -1.272 0.000 0.786 550 K N -2.295 117.888 120.400 -0.361 0.000 2.365 550 K HA 0.148 4.470 4.320 0.004 0.000 0.195 550 K C 0.233 176.762 176.600 -0.119 0.000 1.079 550 K CA 0.053 56.189 56.287 -0.251 0.000 0.979 550 K CB 0.162 32.445 32.500 -0.363 0.000 0.929 550 K HN 0.018 nan 8.250 nan 0.000 0.523 551 F N 2.465 122.387 119.950 -0.046 0.000 2.375 551 F HA 0.132 4.661 4.527 0.004 0.000 0.362 551 F C 1.080 176.649 175.800 -0.385 0.000 1.129 551 F CA -1.396 56.326 58.000 -0.464 0.000 1.154 551 F CB 0.723 39.048 39.000 -1.125 0.000 1.205 551 F HN -0.090 nan 8.300 nan 0.000 0.513 552 D N 3.329 123.711 120.400 -0.031 0.000 2.224 552 D HA -0.137 4.505 4.640 0.004 0.000 0.205 552 D C 2.069 178.422 176.300 0.089 0.000 0.965 552 D CA 0.884 54.912 54.000 0.047 0.000 0.852 552 D CB 0.018 40.880 40.800 0.103 0.000 0.947 552 D HN 0.681 nan 8.370 nan 0.000 0.494 553 W N -0.587 120.812 121.300 0.166 0.000 2.800 553 W HA -0.024 4.638 4.660 0.004 0.000 0.249 553 W C 1.446 178.028 176.519 0.105 0.000 1.294 553 W CA -0.374 57.024 57.345 0.090 0.000 1.402 553 W CB -1.311 28.152 29.460 0.005 0.000 1.126 553 W HN -0.138 nan 8.180 nan 0.000 0.652 554 F N 3.863 123.653 119.950 -0.267 0.000 2.126 554 F HA -0.241 4.289 4.527 0.004 0.000 0.299 554 F C 2.654 178.484 175.800 0.050 0.000 1.096 554 F CA 3.120 61.016 58.000 -0.173 0.000 1.255 554 F CB -0.202 38.622 39.000 -0.292 0.000 0.997 554 F HN -0.131 nan 8.300 nan 0.000 0.479 555 K N -0.756 119.808 120.400 0.273 0.000 2.147 555 K HA -0.186 4.137 4.320 0.004 0.000 0.205 555 K C 1.404 178.076 176.600 0.121 0.000 1.049 555 K CA 1.829 58.236 56.287 0.201 0.000 0.936 555 K CB -0.653 31.946 32.500 0.165 0.000 0.722 555 K HN 0.152 nan 8.250 nan 0.000 0.446 556 D N 1.334 121.812 120.400 0.129 0.000 2.350 556 D HA -0.055 4.587 4.640 0.004 0.000 0.216 556 D C 1.714 178.046 176.300 0.054 0.000 0.968 556 D CA 0.681 54.740 54.000 0.099 0.000 0.894 556 D CB -0.021 40.854 40.800 0.126 0.000 0.909 556 D HN 0.273 nan 8.370 nan 0.000 0.520 557 L N -0.245 120.981 121.223 0.005 0.000 2.549 557 L HA 0.012 4.354 4.340 0.004 0.000 0.229 557 L C 1.530 178.393 176.870 -0.011 0.000 1.158 557 L CA 0.536 55.339 54.840 -0.061 0.000 0.842 557 L CB -0.452 41.464 42.059 -0.238 0.000 0.952 557 L HN 0.081 nan 8.230 nan 0.000 0.452 558 G N 0.683 109.501 108.800 0.029 0.000 2.198 558 G HA2 -0.283 3.679 3.960 0.004 0.000 0.260 558 G HA3 -0.283 3.679 3.960 0.004 0.000 0.260 558 G C 0.052 175.014 174.900 0.103 0.000 1.025 558 G CA -0.043 45.103 45.100 0.077 0.000 0.769 558 G HN 0.260 nan 8.290 nan 0.000 0.507 559 L N -0.418 120.817 121.223 0.020 0.000 2.357 559 L HA 0.751 5.093 4.340 0.004 0.000 0.273 559 L C 0.660 177.423 176.870 -0.178 0.000 1.080 559 L CA -0.641 54.162 54.840 -0.062 0.000 0.803 559 L CB 1.512 43.484 42.059 -0.146 0.000 1.174 559 L HN 0.452 nan 8.230 nan 0.000 0.443 560 K N 0.993 121.076 120.400 -0.528 0.000 2.533 560 K HA 0.541 4.863 4.320 0.004 0.000 0.272 560 K C -1.815 174.797 176.600 0.020 0.000 0.985 560 K CA -1.044 55.093 56.287 -0.250 0.000 0.876 560 K CB 2.461 34.753 32.500 -0.347 0.000 1.452 560 K HN 0.536 nan 8.250 nan 0.000 0.439 561 W N 2.031 123.343 121.300 0.020 0.000 3.031 561 W HA 0.364 5.026 4.660 0.004 0.000 0.337 561 W C -1.172 175.462 176.519 0.192 0.000 1.187 561 W CA -0.932 56.500 57.345 0.144 0.000 1.166 561 W CB 1.727 31.198 29.460 0.017 0.000 1.437 561 W HN 0.718 nan 8.180 nan 0.000 0.551 562 Y N 0.556 120.652 120.300 -0.340 0.000 2.304 562 Y HA 0.514 5.066 4.550 0.004 0.000 0.327 562 Y C 1.021 177.090 175.900 0.281 0.000 1.209 562 Y CA 0.058 58.092 58.100 -0.110 0.000 1.299 562 Y CB 0.222 38.477 38.460 -0.342 0.000 1.249 562 Y HN 0.455 nan 8.280 nan 0.000 0.519 563 G N 1.806 110.837 108.800 0.385 0.000 2.464 563 G HA2 -0.047 3.916 3.960 0.004 0.000 0.217 563 G HA3 -0.047 3.916 3.960 0.004 0.000 0.217 563 G C -0.212 175.034 174.900 0.576 0.000 1.138 563 G CA 0.107 45.491 45.100 0.474 0.000 0.793 563 G HN 0.547 nan 8.290 nan 0.000 0.539 564 L N 2.546 124.058 121.223 0.483 0.000 2.277 564 L HA 0.474 4.816 4.340 0.004 0.000 0.284 564 L C -2.307 174.694 176.870 0.219 0.000 1.028 564 L CA -2.588 52.428 54.840 0.293 0.000 0.835 564 L CB 1.783 43.949 42.059 0.178 0.000 1.215 564 L HN -0.157 nan 8.230 nan 0.000 0.425 565 P HA 0.381 nan 4.420 nan 0.000 0.293 565 P C -1.478 175.725 177.300 -0.162 0.000 1.313 565 P CA -0.420 62.546 63.100 -0.224 0.000 0.787 565 P CB 1.593 32.781 31.700 -0.854 0.000 0.910 566 A N 4.239 126.949 122.820 -0.184 0.000 2.651 566 A HA 0.396 4.718 4.320 0.004 0.000 0.290 566 A C -0.478 176.843 177.584 -0.437 0.000 1.185 566 A CA -0.613 51.242 52.037 -0.302 0.000 0.746 566 A CB 0.764 19.606 19.000 -0.262 0.000 1.213 566 A HN 0.290 nan 8.150 nan 0.000 0.429 567 V N 3.008 122.480 119.914 -0.736 0.000 2.470 567 V HA 0.257 4.379 4.120 0.004 0.000 0.276 567 V C 1.306 176.914 176.094 -0.810 0.000 1.040 567 V CA 1.120 62.925 62.300 -0.825 0.000 1.008 567 V CB 1.010 32.149 31.823 -1.141 0.000 0.990 567 V HN 1.090 nan 8.190 nan 0.000 0.477 568 S N 2.218 117.661 115.700 -0.429 0.000 2.603 568 S HA 0.039 4.511 4.470 0.004 0.000 0.232 568 S C 0.920 175.436 174.600 -0.139 0.000 1.016 568 S CA 0.018 58.057 58.200 -0.269 0.000 0.976 568 S CB -0.083 63.001 63.200 -0.193 0.000 0.921 568 S HN 0.796 nan 8.310 nan 0.000 0.516 569 N N 1.115 119.727 118.700 -0.147 0.000 2.235 569 N HA 0.315 5.058 4.740 0.004 0.000 0.209 569 N C -0.029 175.420 175.510 -0.103 0.000 1.122 569 N CA -0.248 52.736 53.050 -0.111 0.000 0.845 569 N CB -0.220 38.192 38.487 -0.126 0.000 1.004 569 N HN 0.401 nan 8.380 nan 0.000 0.499 570 M N 0.106 119.707 119.600 0.002 0.000 2.811 570 M HA 0.450 4.932 4.480 0.004 0.000 0.303 570 M C -0.953 175.469 176.300 0.204 0.000 1.227 570 M CA -1.053 54.314 55.300 0.111 0.000 0.874 570 M CB 2.381 35.130 32.600 0.249 0.000 1.681 570 M HN -0.003 nan 8.290 nan 0.000 0.500 571 L N 1.946 123.312 121.223 0.240 0.000 2.356 571 L HA 0.568 4.910 4.340 0.004 0.000 0.277 571 L C -1.716 175.300 176.870 0.244 0.000 0.996 571 L CA -0.943 54.019 54.840 0.203 0.000 0.822 571 L CB 1.555 43.668 42.059 0.091 0.000 1.256 571 L HN 0.574 nan 8.230 nan 0.000 0.413 572 L N 4.923 126.288 121.223 0.236 0.000 2.262 572 L HA 0.448 4.790 4.340 0.004 0.000 0.288 572 L C -0.392 176.531 176.870 0.088 0.000 1.035 572 L CA 0.195 55.062 54.840 0.045 0.000 0.820 572 L CB 1.300 43.395 42.059 0.060 0.000 1.204 572 L HN 0.703 nan 8.230 nan 0.000 0.424 573 E N 5.782 125.952 120.200 -0.049 0.000 2.134 573 E HA 0.506 4.859 4.350 0.004 0.000 0.278 573 E C -1.382 175.155 176.600 -0.105 0.000 0.959 573 E CA -0.481 55.901 56.400 -0.030 0.000 0.783 573 E CB 0.884 30.558 29.700 -0.044 0.000 1.095 573 E HN 0.722 nan 8.360 nan 0.000 0.399 574 I N 3.608 124.116 120.570 -0.103 0.000 2.466 574 I HA 0.325 4.497 4.170 0.004 0.000 0.289 574 I C 0.796 176.620 176.117 -0.488 0.000 1.026 574 I CA -0.675 60.394 61.300 -0.386 0.000 1.078 574 I CB 2.083 39.811 38.000 -0.454 0.000 1.249 574 I HN 0.872 nan 8.210 nan 0.000 0.429 575 G N 4.173 112.592 108.800 -0.635 0.000 2.361 575 G HA2 -0.123 3.840 3.960 0.004 0.000 0.294 575 G HA3 -0.123 3.840 3.960 0.004 0.000 0.294 575 G C 1.039 175.969 174.900 0.050 0.000 1.004 575 G CA 0.856 45.832 45.100 -0.207 0.000 0.870 575 G HN 1.601 nan 8.290 nan 0.000 0.510 576 G N -2.158 106.631 108.800 -0.018 0.000 2.217 576 G HA2 -0.224 3.738 3.960 0.004 0.000 0.246 576 G HA3 -0.224 3.738 3.960 0.004 0.000 0.246 576 G C 0.494 175.367 174.900 -0.045 0.000 0.990 576 G CA 0.490 45.600 45.100 0.017 0.000 0.627 576 G HN 1.338 nan 8.290 nan 0.000 0.522 577 L N 0.723 121.866 121.223 -0.134 0.000 2.395 577 L HA 0.593 4.936 4.340 0.004 0.000 0.269 577 L C 0.326 177.011 176.870 -0.309 0.000 1.133 577 L CA -0.452 54.209 54.840 -0.299 0.000 0.812 577 L CB 0.938 42.704 42.059 -0.489 0.000 1.125 577 L HN 0.145 nan 8.230 nan 0.000 0.452 578 E N 2.616 122.560 120.200 -0.427 0.000 2.141 578 E HA 0.321 4.673 4.350 0.004 0.000 0.259 578 E C -1.448 174.895 176.600 -0.429 0.000 0.883 578 E CA -0.333 55.898 56.400 -0.282 0.000 0.744 578 E CB 1.186 30.797 29.700 -0.149 0.000 1.150 578 E HN 0.287 nan 8.360 nan 0.000 0.420 579 F N 2.004 121.933 119.950 -0.036 0.000 2.334 579 F HA 0.079 4.609 4.527 0.004 0.000 0.365 579 F C 1.564 177.402 175.800 0.063 0.000 1.124 579 F CA -0.488 57.514 58.000 0.003 0.000 1.166 579 F CB 0.954 39.943 39.000 -0.019 0.000 1.355 579 F HN 0.389 nan 8.300 nan 0.000 0.532 580 S N 1.164 116.960 115.700 0.161 0.000 2.561 580 S HA 0.324 4.796 4.470 0.004 0.000 0.225 580 S C 0.705 175.425 174.600 0.199 0.000 0.977 580 S CA 0.127 58.414 58.200 0.146 0.000 0.926 580 S CB 0.003 63.258 63.200 0.092 0.000 0.769 580 S HN 0.481 nan 8.310 nan 0.000 0.533 581 A N 0.920 123.920 122.820 0.301 0.000 2.340 581 A HA 0.604 4.926 4.320 0.004 0.000 0.297 581 A C -0.049 177.782 177.584 0.413 0.000 1.195 581 A CA -0.670 51.588 52.037 0.369 0.000 0.769 581 A CB 0.385 19.676 19.000 0.485 0.000 1.163 581 A HN 1.010 nan 8.150 nan 0.000 0.472 582 C N 0.318 119.801 119.300 0.306 0.000 3.208 582 C HA 0.428 4.890 4.460 0.004 0.000 0.250 582 C C -2.799 172.314 174.990 0.206 0.000 2.195 582 C CA -1.777 57.391 59.018 0.250 0.000 1.303 582 C CB -0.693 27.234 27.740 0.312 0.000 2.376 582 C HN 0.549 nan 8.230 nan 0.000 0.545 583 P HA 0.209 nan 4.420 nan 0.000 0.264 583 P C -0.486 176.782 177.300 -0.053 0.000 1.179 583 P CA 1.158 64.187 63.100 -0.119 0.000 0.763 583 P CB 0.211 31.830 31.700 -0.135 0.000 0.806 584 F N -0.553 119.330 119.950 -0.112 0.000 2.620 584 F HA 0.820 5.349 4.527 0.004 0.000 0.320 584 F C -0.523 175.206 175.800 -0.119 0.000 1.069 584 F CA -1.293 56.654 58.000 -0.089 0.000 0.953 584 F CB 1.493 40.304 39.000 -0.314 0.000 1.322 584 F HN 0.404 nan 8.300 nan 0.000 0.479 585 S N -0.220 115.584 115.700 0.173 0.000 2.550 585 S HA 0.915 5.387 4.470 0.004 0.000 0.270 585 S C -0.814 173.790 174.600 0.007 0.000 1.145 585 S CA -0.114 58.128 58.200 0.070 0.000 0.852 585 S CB 1.459 64.781 63.200 0.203 0.000 1.119 585 S HN 1.559 nan 8.310 nan 0.000 0.465 586 G N 0.212 108.978 108.800 -0.057 0.000 3.420 586 G HA2 0.738 4.701 3.960 0.004 0.000 0.183 586 G HA3 0.738 4.701 3.960 0.004 0.000 0.183 586 G C -1.393 173.568 174.900 0.102 0.000 1.315 586 G CA -0.091 44.919 45.100 -0.150 0.000 0.958 586 G HN 1.305 nan 8.290 nan 0.000 0.745 587 W N -1.654 119.677 121.300 0.052 0.000 3.074 587 W HA 0.779 5.441 4.660 0.004 0.000 0.332 587 W C -1.796 174.759 176.519 0.059 0.000 1.253 587 W CA -2.153 55.232 57.345 0.066 0.000 1.180 587 W CB 0.415 29.962 29.460 0.145 0.000 1.445 587 W HN 0.432 nan 8.180 nan 0.000 0.573 588 Y N 2.541 123.078 120.300 0.395 0.000 2.304 588 Y HA 0.348 4.900 4.550 0.004 0.000 0.327 588 Y C 0.992 176.988 175.900 0.159 0.000 1.209 588 Y CA -0.856 57.342 58.100 0.162 0.000 1.299 588 Y CB 1.429 39.891 38.460 0.004 0.000 1.249 588 Y HN 0.377 nan 8.280 nan 0.000 0.519 589 M N 2.342 122.110 119.600 0.281 0.000 2.216 589 M HA 0.272 4.754 4.480 0.004 0.000 0.356 589 M C 1.158 177.468 176.300 0.018 0.000 1.205 589 M CA 0.111 55.502 55.300 0.152 0.000 1.122 589 M CB 1.101 33.769 32.600 0.112 0.000 1.571 589 M HN 0.929 nan 8.290 nan 0.000 0.464 590 G N 1.224 109.993 108.800 -0.051 0.000 2.450 590 G HA2 -0.229 3.733 3.960 0.004 0.000 0.220 590 G HA3 -0.229 3.733 3.960 0.004 0.000 0.220 590 G C 1.155 175.907 174.900 -0.246 0.000 1.130 590 G CA 1.440 46.417 45.100 -0.205 0.000 0.760 590 G HN 0.873 nan 8.290 nan 0.000 0.557 591 T N -1.052 113.399 114.554 -0.172 0.000 2.915 591 T HA -0.023 4.330 4.350 0.004 0.000 0.269 591 T C 1.948 176.497 174.700 -0.252 0.000 1.071 591 T CA 1.459 63.418 62.100 -0.235 0.000 1.132 591 T CB -0.090 68.603 68.868 -0.291 0.000 0.878 591 T HN 0.483 nan 8.240 nan 0.000 0.479 592 E N 1.050 121.120 120.200 -0.216 0.000 2.160 592 E HA -0.106 4.246 4.350 0.004 0.000 0.195 592 E C 1.845 178.184 176.600 -0.435 0.000 0.991 592 E CA 1.247 57.524 56.400 -0.205 0.000 0.810 592 E CB -0.340 29.373 29.700 0.022 0.000 0.742 592 E HN 0.712 nan 8.360 nan 0.000 0.466 593 I N -0.571 119.566 120.570 -0.722 0.000 2.385 593 I HA 0.048 4.220 4.170 0.004 0.000 0.244 593 I C 2.524 178.125 176.117 -0.860 0.000 1.089 593 I CA 0.769 61.377 61.300 -1.153 0.000 1.410 593 I CB -0.478 36.647 38.000 -1.457 0.000 1.117 593 I HN 0.175 nan 8.210 nan 0.000 0.429 594 G N 0.812 109.324 108.800 -0.480 0.000 2.408 594 G HA2 -0.112 3.850 3.960 0.004 0.000 0.217 594 G HA3 -0.112 3.850 3.960 0.004 0.000 0.217 594 G C 1.616 176.475 174.900 -0.068 0.000 1.150 594 G CA 0.984 46.000 45.100 -0.140 0.000 0.776 594 G HN 0.207 nan 8.290 nan 0.000 0.542 595 V N 0.423 120.241 119.914 -0.159 0.000 2.326 595 V HA 0.046 4.168 4.120 0.004 0.000 0.238 595 V C 2.823 178.855 176.094 -0.104 0.000 1.038 595 V CA 1.145 63.374 62.300 -0.117 0.000 1.032 595 V CB -0.362 31.362 31.823 -0.165 0.000 0.675 595 V HN 0.126 nan 8.190 nan 0.000 0.467 596 R N 0.883 121.286 120.500 -0.162 0.000 2.051 596 R HA 0.040 4.382 4.340 0.004 0.000 0.225 596 R C 2.107 178.348 176.300 -0.098 0.000 1.155 596 R CA 1.199 57.223 56.100 -0.126 0.000 0.945 596 R CB -1.423 28.793 30.300 -0.140 0.000 0.840 596 R HN 0.462 nan 8.270 nan 0.000 0.432 597 N N 0.774 119.337 118.700 -0.229 0.000 2.069 597 N HA -0.170 4.572 4.740 0.004 0.000 0.191 597 N C 2.003 177.530 175.510 0.029 0.000 1.031 597 N CA 1.486 54.399 53.050 -0.229 0.000 0.852 597 N CB -0.536 37.465 38.487 -0.810 0.000 1.018 597 N HN 0.419 nan 8.380 nan 0.000 0.423 598 Y N -0.771 119.498 120.300 -0.051 0.000 2.314 598 Y HA 0.037 4.589 4.550 0.004 0.000 0.294 598 Y C 1.938 177.902 175.900 0.106 0.000 1.119 598 Y CA 0.230 58.378 58.100 0.080 0.000 1.179 598 Y CB 0.246 38.718 38.460 0.021 0.000 1.025 598 Y HN 0.071 nan 8.280 nan 0.000 0.541 599 C N -0.844 118.570 119.300 0.189 0.000 3.228 599 C HA 0.180 4.642 4.460 0.004 0.000 0.290 599 C C 0.179 175.211 174.990 0.071 0.000 1.301 599 C CA -0.779 58.316 59.018 0.128 0.000 1.703 599 C CB -0.723 27.070 27.740 0.089 0.000 2.141 599 C HN 0.245 nan 8.230 nan 0.000 0.656 600 D N 1.396 121.825 120.400 0.049 0.000 2.449 600 D HA -0.015 4.627 4.640 0.004 0.000 0.236 600 D C 0.849 177.178 176.300 0.050 0.000 1.149 600 D CA 0.614 54.630 54.000 0.026 0.000 0.878 600 D CB 0.351 41.157 40.800 0.010 0.000 1.198 600 D HN 0.359 nan 8.370 nan 0.000 0.446 601 N N -0.213 118.508 118.700 0.034 0.000 2.309 601 N HA -0.109 4.633 4.740 0.004 0.000 0.182 601 N C 0.838 176.369 175.510 0.034 0.000 1.018 601 N CA 0.492 53.567 53.050 0.041 0.000 0.876 601 N CB 0.184 38.690 38.487 0.031 0.000 0.972 601 N HN 0.108 nan 8.380 nan 0.000 0.434 602 S N -0.182 115.533 115.700 0.025 0.000 2.605 602 S HA 0.211 4.683 4.470 0.004 0.000 0.217 602 S C 0.603 175.210 174.600 0.010 0.000 0.958 602 S CA 0.046 58.256 58.200 0.017 0.000 0.919 602 S CB 0.255 63.465 63.200 0.016 0.000 0.780 602 S HN 0.195 nan 8.310 nan 0.000 0.507 603 R N -0.496 120.018 120.500 0.023 0.000 3.066 603 R HA 0.374 4.716 4.340 0.004 0.000 0.143 603 R C 0.619 176.917 176.300 -0.003 0.000 1.187 603 R CA -0.540 55.572 56.100 0.021 0.000 0.722 603 R CB -0.961 29.398 30.300 0.097 0.000 1.366 603 R HN 0.153 nan 8.270 nan 0.000 0.421 604 Y N 1.613 122.029 120.300 0.193 0.000 2.439 604 Y HA 0.010 4.562 4.550 0.004 0.000 0.292 604 Y C 0.647 176.629 175.900 0.137 0.000 1.130 604 Y CA 1.243 59.463 58.100 0.201 0.000 1.254 604 Y CB -0.076 38.585 38.460 0.335 0.000 1.000 604 Y HN 0.538 nan 8.280 nan 0.000 0.554 605 N N 0.955 119.801 118.700 0.244 0.000 2.696 605 N HA -0.216 4.527 4.740 0.004 0.000 0.256 605 N C 0.442 176.048 175.510 0.160 0.000 1.031 605 N CA 0.364 53.512 53.050 0.163 0.000 0.730 605 N CB -0.987 37.565 38.487 0.107 0.000 0.894 605 N HN 0.615 nan 8.380 nan 0.000 0.544 606 I N -2.717 117.956 120.570 0.172 0.000 3.783 606 I HA 0.037 4.210 4.170 0.004 0.000 0.310 606 I C 2.052 178.244 176.117 0.125 0.000 1.274 606 I CA -0.350 61.019 61.300 0.114 0.000 1.294 606 I CB -0.094 37.927 38.000 0.035 0.000 1.051 606 I HN 0.170 nan 8.210 nan 0.000 0.435 607 L N 1.429 122.752 121.223 0.167 0.000 1.987 607 L HA -0.306 4.037 4.340 0.004 0.000 0.230 607 L C 2.781 179.817 176.870 0.276 0.000 1.089 607 L CA 2.175 57.156 54.840 0.235 0.000 0.802 607 L CB -0.915 41.277 42.059 0.221 0.000 0.905 607 L HN 0.355 nan 8.230 nan 0.000 0.441 608 E N -0.481 119.861 120.200 0.238 0.000 2.048 608 E HA -0.326 4.026 4.350 0.004 0.000 0.202 608 E C 2.151 178.754 176.600 0.007 0.000 1.021 608 E CA 1.951 58.416 56.400 0.107 0.000 0.825 608 E CB -0.206 29.529 29.700 0.058 0.000 0.756 608 E HN 0.461 nan 8.360 nan 0.000 0.454 609 E N 0.233 120.440 120.200 0.011 0.000 2.085 609 E HA -0.179 4.173 4.350 0.004 0.000 0.194 609 E C 2.171 178.729 176.600 -0.070 0.000 0.994 609 E CA 1.154 57.526 56.400 -0.047 0.000 0.801 609 E CB 0.187 29.865 29.700 -0.035 0.000 0.743 609 E HN 0.068 nan 8.360 nan 0.000 0.453 610 V N 0.932 120.856 119.914 0.017 0.000 2.323 610 V HA -0.211 3.911 4.120 0.004 0.000 0.244 610 V C 2.416 178.545 176.094 0.058 0.000 1.041 610 V CA 1.685 64.037 62.300 0.087 0.000 1.025 610 V CB -0.669 31.276 31.823 0.204 0.000 0.656 610 V HN 0.358 nan 8.190 nan 0.000 0.451 611 A N -0.565 122.312 122.820 0.095 0.000 1.972 611 A HA -0.198 4.124 4.320 0.004 0.000 0.219 611 A C 2.299 179.798 177.584 -0.142 0.000 1.169 611 A CA 1.607 53.682 52.037 0.063 0.000 0.635 611 A CB -0.388 18.738 19.000 0.210 0.000 0.810 611 A HN 0.481 nan 8.150 nan 0.000 0.446 612 K N -0.098 120.177 120.400 -0.208 0.000 1.991 612 K HA -0.158 4.164 4.320 0.004 0.000 0.212 612 K C 1.952 178.336 176.600 -0.360 0.000 1.049 612 K CA 1.506 57.630 56.287 -0.273 0.000 0.932 612 K CB -0.238 32.115 32.500 -0.244 0.000 0.717 612 K HN 0.285 nan 8.250 nan 0.000 0.441 613 K N 0.630 120.723 120.400 -0.513 0.000 2.103 613 K HA -0.085 4.237 4.320 0.004 0.000 0.207 613 K C 1.984 178.010 176.600 -0.958 0.000 1.048 613 K CA 1.300 57.012 56.287 -0.958 0.000 0.930 613 K CB -0.239 31.273 32.500 -1.647 0.000 0.716 613 K HN 0.283 nan 8.250 nan 0.000 0.444 614 M N 0.565 119.837 119.600 -0.548 0.000 2.686 614 M HA -0.084 4.398 4.480 0.004 0.000 0.246 614 M C -0.232 175.956 176.300 -0.188 0.000 1.096 614 M CA 0.449 55.596 55.300 -0.255 0.000 1.076 614 M CB -0.476 32.105 32.600 -0.031 0.000 1.504 614 M HN 0.064 nan 8.290 nan 0.000 0.524 615 D N 1.684 121.947 120.400 -0.229 0.000 2.686 615 D HA -0.158 4.485 4.640 0.004 0.000 0.235 615 D C -0.730 175.513 176.300 -0.096 0.000 1.160 615 D CA 0.413 54.315 54.000 -0.163 0.000 0.645 615 D CB -0.793 39.924 40.800 -0.138 0.000 1.039 615 D HN 0.316 nan 8.370 nan 0.000 0.423 616 L N 0.006 121.180 121.223 -0.082 0.000 2.453 616 L HA 0.224 4.566 4.340 0.004 0.000 0.261 616 L C 1.137 177.956 176.870 -0.085 0.000 1.179 616 L CA -0.458 54.371 54.840 -0.017 0.000 0.813 616 L CB 0.423 42.537 42.059 0.092 0.000 1.110 616 L HN 0.118 nan 8.230 nan 0.000 0.466 617 D N 2.102 122.487 120.400 -0.024 0.000 2.342 617 D HA 0.087 4.730 4.640 0.004 0.000 0.260 617 D C 0.338 176.545 176.300 -0.156 0.000 1.278 617 D CA 0.263 54.228 54.000 -0.058 0.000 0.910 617 D CB 0.993 41.802 40.800 0.015 0.000 1.079 617 D HN 0.400 nan 8.370 nan 0.000 0.496 618 M N 3.034 122.414 119.600 -0.367 0.000 2.371 618 M HA 0.118 4.601 4.480 0.004 0.000 0.246 618 M C 1.418 177.507 176.300 -0.352 0.000 1.103 618 M CA -0.052 54.779 55.300 -0.783 0.000 1.010 618 M CB 0.595 32.625 32.600 -0.951 0.000 1.457 618 M HN 0.168 nan 8.290 nan 0.000 0.486 619 R N 1.510 121.931 120.500 -0.132 0.000 2.297 619 R HA 0.066 4.408 4.340 0.004 0.000 0.197 619 R C -0.027 176.306 176.300 0.055 0.000 0.943 619 R CA 0.536 56.614 56.100 -0.036 0.000 1.038 619 R CB -0.033 30.244 30.300 -0.039 0.000 0.957 619 R HN 0.267 nan 8.270 nan 0.000 0.484 620 K N -0.180 120.297 120.400 0.129 0.000 2.553 620 K HA 0.177 4.499 4.320 0.004 0.000 0.250 620 K C 0.300 177.067 176.600 0.277 0.000 0.953 620 K CA -0.467 55.919 56.287 0.165 0.000 0.800 620 K CB 1.795 34.355 32.500 0.100 0.000 1.243 620 K HN -0.119 nan 8.250 nan 0.000 0.435 621 T N -1.296 113.400 114.554 0.236 0.000 2.869 621 T HA -0.208 4.144 4.350 0.004 0.000 0.270 621 T C 1.507 176.227 174.700 0.034 0.000 1.082 621 T CA 1.796 63.969 62.100 0.121 0.000 1.123 621 T CB -0.505 68.379 68.868 0.026 0.000 0.856 621 T HN 0.621 nan 8.240 nan 0.000 0.499 622 S N 1.352 117.096 115.700 0.074 0.000 2.607 622 S HA 0.058 4.530 4.470 0.004 0.000 0.224 622 S C 1.961 176.602 174.600 0.068 0.000 0.969 622 S CA 0.367 58.595 58.200 0.047 0.000 0.927 622 S CB -0.535 62.690 63.200 0.042 0.000 0.772 622 S HN 0.762 nan 8.310 nan 0.000 0.533 623 S N 1.659 117.436 115.700 0.129 0.000 2.527 623 S HA 0.261 4.733 4.470 0.004 0.000 0.222 623 S C 0.963 175.632 174.600 0.115 0.000 0.985 623 S CA -0.042 58.245 58.200 0.145 0.000 0.921 623 S CB -0.863 62.469 63.200 0.221 0.000 0.772 623 S HN 0.533 nan 8.310 nan 0.000 0.529 624 L N 0.851 122.093 121.223 0.032 0.000 4.040 624 L HA -0.187 4.155 4.340 0.004 0.000 0.410 624 L C 1.716 178.565 176.870 -0.035 0.000 1.187 624 L CA 0.821 55.623 54.840 -0.062 0.000 0.956 624 L CB -2.462 39.587 42.059 -0.016 0.000 2.022 624 L HN 0.752 nan 8.230 nan 0.000 0.897 625 W N 0.292 121.608 121.300 0.027 0.000 2.335 625 W HA -0.215 4.447 4.660 0.004 0.000 0.311 625 W C 1.826 178.369 176.519 0.040 0.000 1.213 625 W CA 1.400 58.764 57.345 0.031 0.000 1.274 625 W CB -0.744 28.727 29.460 0.018 0.000 1.148 625 W HN 0.221 nan 8.180 nan 0.000 0.498 626 K N 1.068 120.961 120.400 -0.844 0.000 2.103 626 K HA -0.203 4.119 4.320 0.004 0.000 0.207 626 K C 1.473 177.911 176.600 -0.269 0.000 1.048 626 K CA 2.527 58.315 56.287 -0.832 0.000 0.930 626 K CB -0.264 31.460 32.500 -1.293 0.000 0.716 626 K HN 0.063 nan 8.250 nan 0.000 0.444 627 D N -0.271 120.003 120.400 -0.210 0.000 2.183 627 D HA -0.114 4.528 4.640 0.004 0.000 0.203 627 D C 1.832 178.140 176.300 0.013 0.000 0.969 627 D CA 0.817 54.768 54.000 -0.083 0.000 0.842 627 D CB 0.144 40.899 40.800 -0.075 0.000 0.957 627 D HN 0.253 nan 8.370 nan 0.000 0.484 628 Q N 0.402 120.240 119.800 0.062 0.000 2.049 628 Q HA -0.014 4.328 4.340 0.004 0.000 0.198 628 Q C 2.329 178.436 176.000 0.178 0.000 0.971 628 Q CA 1.238 57.119 55.803 0.131 0.000 0.833 628 Q CB -0.186 28.654 28.738 0.169 0.000 0.896 628 Q HN 0.293 nan 8.270 nan 0.000 0.434 629 A N 1.113 124.058 122.820 0.208 0.000 1.972 629 A HA -0.168 4.154 4.320 0.004 0.000 0.219 629 A C 2.072 179.785 177.584 0.215 0.000 1.169 629 A CA 1.051 53.239 52.037 0.252 0.000 0.635 629 A CB -0.525 18.653 19.000 0.297 0.000 0.810 629 A HN 0.320 nan 8.150 nan 0.000 0.446 630 L N -0.187 121.117 121.223 0.135 0.000 2.056 630 L HA -0.086 4.256 4.340 0.004 0.000 0.207 630 L C 2.349 179.284 176.870 0.108 0.000 1.078 630 L CA 1.861 56.761 54.840 0.100 0.000 0.749 630 L CB -0.491 41.582 42.059 0.024 0.000 0.901 630 L HN 0.137 nan 8.230 nan 0.000 0.433 631 V N -0.156 119.823 119.914 0.108 0.000 2.407 631 V HA -0.207 3.915 4.120 0.004 0.000 0.248 631 V C 2.651 178.833 176.094 0.148 0.000 1.055 631 V CA 1.686 64.053 62.300 0.112 0.000 1.049 631 V CB -0.685 31.202 31.823 0.107 0.000 0.662 631 V HN 0.454 nan 8.190 nan 0.000 0.455 632 E N 0.008 120.336 120.200 0.213 0.000 2.072 632 E HA -0.138 4.215 4.350 0.004 0.000 0.191 632 E C 2.173 178.920 176.600 0.245 0.000 0.985 632 E CA 1.224 57.797 56.400 0.287 0.000 0.801 632 E CB -0.301 29.622 29.700 0.373 0.000 0.750 632 E HN 0.568 nan 8.360 nan 0.000 0.452 633 I N 1.873 122.615 120.570 0.285 0.000 2.208 633 I HA -0.297 3.876 4.170 0.004 0.000 0.245 633 I C 2.126 178.338 176.117 0.159 0.000 1.097 633 I CA 1.009 62.498 61.300 0.314 0.000 1.363 633 I CB -0.311 37.911 38.000 0.370 0.000 1.051 633 I HN 0.077 nan 8.210 nan 0.000 0.413 634 N N 0.678 119.444 118.700 0.109 0.000 2.244 634 N HA -0.102 4.640 4.740 0.004 0.000 0.183 634 N C 1.989 177.508 175.510 0.015 0.000 1.016 634 N CA 1.284 54.360 53.050 0.044 0.000 0.866 634 N CB -0.045 38.458 38.487 0.026 0.000 0.980 634 N HN 0.374 nan 8.380 nan 0.000 0.430 635 I N 1.301 121.870 120.570 -0.002 0.000 2.226 635 I HA -0.221 3.951 4.170 0.004 0.000 0.245 635 I C 2.430 178.444 176.117 -0.172 0.000 1.100 635 I CA 0.714 61.954 61.300 -0.100 0.000 1.374 635 I CB -0.189 37.705 38.000 -0.176 0.000 1.057 635 I HN 0.055 nan 8.210 nan 0.000 0.413 636 A N 0.197 122.886 122.820 -0.218 0.000 1.902 636 A HA -0.149 4.173 4.320 0.004 0.000 0.217 636 A C 2.439 180.009 177.584 -0.023 0.000 1.181 636 A CA 1.617 53.481 52.037 -0.287 0.000 0.623 636 A CB -0.929 17.597 19.000 -0.790 0.000 0.818 636 A HN 0.224 nan 8.150 nan 0.000 0.443 637 V N -0.063 119.867 119.914 0.026 0.000 2.261 637 V HA -0.258 3.864 4.120 0.004 0.000 0.246 637 V C 2.589 178.715 176.094 0.054 0.000 1.047 637 V CA 2.126 64.468 62.300 0.069 0.000 1.015 637 V CB -0.681 31.104 31.823 -0.062 0.000 0.642 637 V HN 0.575 nan 8.190 nan 0.000 0.446 638 L N -1.438 119.786 121.223 0.002 0.000 2.093 638 L HA -0.193 4.149 4.340 0.004 0.000 0.208 638 L C 2.429 179.355 176.870 0.094 0.000 1.085 638 L CA 1.765 56.618 54.840 0.021 0.000 0.755 638 L CB -0.695 41.370 42.059 0.012 0.000 0.904 638 L HN 0.439 nan 8.230 nan 0.000 0.435 639 Y N 0.198 120.465 120.300 -0.055 0.000 2.181 639 Y HA -0.246 4.306 4.550 0.004 0.000 0.288 639 Y C 2.706 178.603 175.900 -0.004 0.000 1.146 639 Y CA 1.656 59.711 58.100 -0.076 0.000 1.164 639 Y CB -0.245 38.097 38.460 -0.196 0.000 0.982 639 Y HN 0.044 nan 8.280 nan 0.000 0.515 640 S N -0.025 115.653 115.700 -0.038 0.000 2.368 640 S HA -0.135 4.337 4.470 0.004 0.000 0.224 640 S C 1.766 176.338 174.600 -0.046 0.000 1.029 640 S CA 1.393 59.542 58.200 -0.084 0.000 0.988 640 S CB -0.604 62.670 63.200 0.123 0.000 0.838 640 S HN 0.438 nan 8.310 nan 0.000 0.462 641 F N 1.813 121.704 119.950 -0.100 0.000 2.128 641 F HA -0.044 4.486 4.527 0.004 0.000 0.295 641 F C 2.630 178.373 175.800 -0.094 0.000 1.100 641 F CA 1.037 59.003 58.000 -0.057 0.000 1.260 641 F CB -0.656 38.340 39.000 -0.006 0.000 1.009 641 F HN 0.165 nan 8.300 nan 0.000 0.476 642 Q N -0.604 119.232 119.800 0.060 0.000 2.084 642 Q HA -0.165 4.177 4.340 0.004 0.000 0.202 642 Q C 2.379 178.310 176.000 -0.114 0.000 0.978 642 Q CA 1.895 57.681 55.803 -0.028 0.000 0.844 642 Q CB -0.340 28.384 28.738 -0.025 0.000 0.898 642 Q HN 0.224 nan 8.270 nan 0.000 0.426 643 S N 0.802 116.360 115.700 -0.236 0.000 2.382 643 S HA -0.127 4.345 4.470 0.004 0.000 0.228 643 S C 0.879 175.371 174.600 -0.181 0.000 1.027 643 S CA 1.330 59.363 58.200 -0.278 0.000 0.991 643 S CB -0.091 62.811 63.200 -0.497 0.000 0.823 643 S HN 0.355 nan 8.310 nan 0.000 0.469 644 D N 0.494 120.792 120.400 -0.170 0.000 2.339 644 D HA 0.136 4.778 4.640 0.004 0.000 0.217 644 D C 0.178 176.408 176.300 -0.117 0.000 1.050 644 D CA 0.139 54.052 54.000 -0.144 0.000 0.856 644 D CB 0.085 40.777 40.800 -0.179 0.000 0.922 644 D HN 0.260 nan 8.370 nan 0.000 0.518 645 K N -0.398 119.945 120.400 -0.095 0.000 3.129 645 K HA -0.130 4.193 4.320 0.004 0.000 0.273 645 K C -0.567 175.993 176.600 -0.066 0.000 1.123 645 K CA 0.174 56.418 56.287 -0.071 0.000 0.800 645 K CB -2.038 30.422 32.500 -0.067 0.000 1.238 645 K HN 0.075 nan 8.250 nan 0.000 0.492 646 V N 1.733 121.607 119.914 -0.066 0.000 2.407 646 V HA 0.104 4.227 4.120 0.004 0.000 0.278 646 V C 0.985 177.146 176.094 0.111 0.000 1.037 646 V CA -0.403 61.879 62.300 -0.029 0.000 0.900 646 V CB 1.650 33.347 31.823 -0.210 0.000 0.983 646 V HN 0.182 nan 8.190 nan 0.000 0.459 647 T N 6.769 121.353 114.554 0.051 0.000 2.908 647 T HA 0.406 4.758 4.350 0.004 0.000 0.301 647 T C -0.212 174.573 174.700 0.140 0.000 1.019 647 T CA 0.757 62.819 62.100 -0.062 0.000 1.152 647 T CB 0.156 68.806 68.868 -0.363 0.000 0.966 647 T HN 0.589 nan 8.240 nan 0.000 0.540 648 I N 2.222 122.821 120.570 0.048 0.000 2.984 648 I HA 0.646 4.818 4.170 0.004 0.000 0.303 648 I C -1.586 174.580 176.117 0.080 0.000 1.381 648 I CA -0.980 60.392 61.300 0.121 0.000 0.988 648 I CB 1.980 39.989 38.000 0.015 0.000 1.307 648 I HN 0.448 nan 8.210 nan 0.000 0.460 649 V N 4.601 124.621 119.914 0.178 0.000 2.735 649 V HA 0.497 4.619 4.120 0.004 0.000 0.310 649 V C -1.169 174.992 176.094 0.111 0.000 1.061 649 V CA -0.278 62.120 62.300 0.163 0.000 0.913 649 V CB 2.251 34.249 31.823 0.292 0.000 1.005 649 V HN 0.892 nan 8.190 nan 0.000 0.428 650 D N 3.544 123.988 120.400 0.073 0.000 2.383 650 D HA 0.203 4.845 4.640 0.004 0.000 0.248 650 D C 1.210 177.523 176.300 0.023 0.000 1.170 650 D CA 0.162 54.191 54.000 0.047 0.000 0.977 650 D CB 0.465 41.265 40.800 0.001 0.000 1.120 650 D HN 0.725 nan 8.370 nan 0.000 0.481 651 H N -0.507 118.495 119.070 -0.114 0.000 2.491 651 H HA -0.103 4.455 4.556 0.004 0.000 0.290 651 H C 0.959 176.180 175.328 -0.178 0.000 1.050 651 H CA 1.167 57.112 56.048 -0.172 0.000 1.309 651 H CB -0.513 29.100 29.762 -0.247 0.000 1.392 651 H HN 0.498 nan 8.280 nan 0.000 0.554 652 H N 0.899 119.789 119.070 -0.300 0.000 2.284 652 H HA -0.074 4.484 4.556 0.004 0.000 0.304 652 H C 2.487 177.800 175.328 -0.026 0.000 1.069 652 H CA 1.379 57.338 56.048 -0.148 0.000 1.327 652 H CB -0.356 29.288 29.762 -0.197 0.000 1.387 652 H HN 0.369 nan 8.280 nan 0.000 0.498 653 S N 0.626 116.391 115.700 0.107 0.000 2.365 653 S HA -0.197 4.275 4.470 0.004 0.000 0.225 653 S C 2.434 177.107 174.600 0.122 0.000 1.039 653 S CA 1.530 59.791 58.200 0.101 0.000 1.033 653 S CB -0.402 62.850 63.200 0.086 0.000 0.887 653 S HN 0.497 nan 8.310 nan 0.000 0.447 654 A N 0.549 123.441 122.820 0.121 0.000 1.933 654 A HA -0.084 4.238 4.320 0.004 0.000 0.218 654 A C 2.464 180.149 177.584 0.169 0.000 1.175 654 A CA 2.413 54.541 52.037 0.151 0.000 0.628 654 A CB -1.483 17.600 19.000 0.138 0.000 0.814 654 A HN 0.807 nan 8.150 nan 0.000 0.444 655 T N -2.383 112.258 114.554 0.144 0.000 2.896 655 T HA -0.064 4.289 4.350 0.004 0.000 0.263 655 T C 1.745 176.578 174.700 0.222 0.000 1.050 655 T CA 1.264 63.471 62.100 0.178 0.000 1.140 655 T CB -0.260 68.681 68.868 0.121 0.000 0.877 655 T HN 0.608 nan 8.240 nan 0.000 0.457 656 E N 1.363 121.666 120.200 0.172 0.000 2.051 656 E HA -0.150 4.203 4.350 0.004 0.000 0.192 656 E C 2.333 179.023 176.600 0.149 0.000 0.991 656 E CA 1.403 57.893 56.400 0.149 0.000 0.799 656 E CB -0.290 29.480 29.700 0.117 0.000 0.748 656 E HN 0.502 nan 8.360 nan 0.000 0.449 657 S N 0.204 116.000 115.700 0.159 0.000 2.359 657 S HA -0.189 4.283 4.470 0.004 0.000 0.224 657 S C 1.548 176.267 174.600 0.199 0.000 1.035 657 S CA 1.288 59.583 58.200 0.159 0.000 1.018 657 S CB -0.533 62.765 63.200 0.163 0.000 0.876 657 S HN 0.412 nan 8.310 nan 0.000 0.448 658 F N 2.092 122.116 119.950 0.123 0.000 2.202 658 F HA -0.112 4.418 4.527 0.003 0.000 0.301 658 F C 1.812 177.711 175.800 0.165 0.000 1.082 658 F CA 0.949 59.044 58.000 0.159 0.000 1.313 658 F CB -0.191 38.885 39.000 0.126 0.000 1.024 658 F HN 0.119 nan 8.300 nan 0.000 0.495 659 I N 0.541 121.168 120.570 0.095 0.000 2.233 659 I HA -0.247 3.926 4.170 0.004 0.000 0.243 659 I C 2.204 178.282 176.117 -0.066 0.000 1.093 659 I CA 1.322 62.620 61.300 -0.003 0.000 1.380 659 I CB -1.104 36.959 38.000 0.106 0.000 1.067 659 I HN 0.183 nan 8.210 nan 0.000 0.413 660 K N -0.295 120.106 120.400 0.002 0.000 2.057 660 K HA -0.251 4.071 4.320 0.004 0.000 0.207 660 K C 2.122 178.716 176.600 -0.011 0.000 1.049 660 K CA 1.508 57.797 56.287 0.004 0.000 0.931 660 K CB -0.578 31.947 32.500 0.040 0.000 0.714 660 K HN 0.333 nan 8.250 nan 0.000 0.440 661 H N 1.577 120.572 119.070 -0.124 0.000 2.267 661 H HA -0.104 4.454 4.556 0.004 0.000 0.297 661 H C 2.171 177.358 175.328 -0.235 0.000 1.080 661 H CA 2.258 58.211 56.048 -0.159 0.000 1.278 661 H CB -0.280 29.379 29.762 -0.172 0.000 1.365 661 H HN 0.093 nan 8.280 nan 0.000 0.489 662 M N 0.253 119.474 119.600 -0.633 0.000 2.082 662 M HA -0.219 4.264 4.480 0.004 0.000 0.258 662 M C 1.968 178.172 176.300 -0.160 0.000 1.069 662 M CA 2.344 57.324 55.300 -0.533 0.000 1.102 662 M CB -0.111 32.175 32.600 -0.524 0.000 1.336 662 M HN 0.484 nan 8.290 nan 0.000 0.404 663 E N -0.122 119.992 120.200 -0.143 0.000 2.110 663 E HA -0.239 4.114 4.350 0.004 0.000 0.193 663 E C 1.682 178.269 176.600 -0.022 0.000 0.988 663 E CA 1.503 57.862 56.400 -0.068 0.000 0.804 663 E CB -0.412 29.243 29.700 -0.074 0.000 0.745 663 E HN 0.612 nan 8.360 nan 0.000 0.458 664 N N 1.031 119.691 118.700 -0.066 0.000 2.216 664 N HA -0.159 4.584 4.740 0.004 0.000 0.183 664 N C 1.652 177.131 175.510 -0.052 0.000 1.017 664 N CA 0.987 54.016 53.050 -0.035 0.000 0.861 664 N CB 0.103 38.586 38.487 -0.007 0.000 0.986 664 N HN 0.026 nan 8.380 nan 0.000 0.428 665 E N -0.548 119.551 120.200 -0.167 0.000 2.153 665 E HA -0.171 4.182 4.350 0.004 0.000 0.194 665 E C 1.529 178.051 176.600 -0.130 0.000 0.988 665 E CA 0.804 57.078 56.400 -0.210 0.000 0.811 665 E CB -0.328 29.105 29.700 -0.445 0.000 0.746 665 E HN 0.574 nan 8.360 nan 0.000 0.466 666 Y N 0.848 121.075 120.300 -0.122 0.000 2.200 666 Y HA -0.137 4.415 4.550 0.004 0.000 0.290 666 Y C 2.599 178.474 175.900 -0.042 0.000 1.137 666 Y CA 1.243 59.309 58.100 -0.056 0.000 1.163 666 Y CB -0.177 38.258 38.460 -0.042 0.000 0.988 666 Y HN -0.058 nan 8.280 nan 0.000 0.518 667 R N -0.316 120.242 120.500 0.097 0.000 2.075 667 R HA -0.175 4.168 4.340 0.004 0.000 0.230 667 R C 2.587 178.899 176.300 0.019 0.000 1.140 667 R CA 1.963 58.090 56.100 0.045 0.000 0.928 667 R CB -1.315 29.000 30.300 0.025 0.000 0.834 667 R HN 0.573 nan 8.270 nan 0.000 0.429 668 C N -0.705 118.601 119.300 0.009 0.000 2.450 668 C HA 0.164 4.626 4.460 0.004 0.000 0.279 668 C C 2.202 177.186 174.990 -0.010 0.000 1.335 668 C CA 0.358 59.380 59.018 0.008 0.000 1.749 668 C CB -0.499 27.259 27.740 0.031 0.000 1.963 668 C HN 0.350 nan 8.230 nan 0.000 0.501 669 R N 0.142 120.614 120.500 -0.046 0.000 2.437 669 R HA 0.286 4.629 4.340 0.004 0.000 0.257 669 R C 1.571 177.819 176.300 -0.087 0.000 0.927 669 R CA 0.700 56.758 56.100 -0.069 0.000 1.078 669 R CB 0.175 30.406 30.300 -0.115 0.000 1.161 669 R HN 0.680 nan 8.270 nan 0.000 0.529 670 G N 0.175 108.926 108.800 -0.081 0.000 2.179 670 G HA2 -0.223 3.740 3.960 0.004 0.000 0.257 670 G HA3 -0.223 3.740 3.960 0.004 0.000 0.257 670 G C 0.133 174.900 174.900 -0.221 0.000 1.010 670 G CA 0.317 45.372 45.100 -0.075 0.000 0.736 670 G HN 0.754 nan 8.290 nan 0.000 0.513 671 G N -2.612 105.917 108.800 -0.452 0.000 2.320 671 G HA2 0.540 4.502 3.960 0.004 0.000 0.297 671 G HA3 0.540 4.502 3.960 0.004 0.000 0.297 671 G C -0.837 173.692 174.900 -0.618 0.000 1.344 671 G CA 0.373 44.964 45.100 -0.848 0.000 0.851 671 G HN 1.916 nan 8.290 nan 0.000 0.567 672 C N 2.207 121.195 119.300 -0.520 0.000 3.044 672 C HA 0.642 5.104 4.460 0.004 0.000 0.382 672 C C -2.594 172.287 174.990 -0.182 0.000 1.071 672 C CA -1.083 57.781 59.018 -0.257 0.000 1.296 672 C CB 0.742 28.358 27.740 -0.207 0.000 1.730 672 C HN 0.707 nan 8.230 nan 0.000 0.513 673 P HA 0.430 nan 4.420 nan 0.000 0.271 673 P C -0.632 176.563 177.300 -0.175 0.000 1.216 673 P CA 0.528 63.252 63.100 -0.627 0.000 0.771 673 P CB 1.223 32.369 31.700 -0.923 0.000 0.864 674 A N 2.109 124.890 122.820 -0.065 0.000 2.488 674 A HA 0.394 4.717 4.320 0.004 0.000 0.295 674 A C -1.169 176.458 177.584 0.072 0.000 1.045 674 A CA -0.530 51.562 52.037 0.090 0.000 0.703 674 A CB 1.188 20.372 19.000 0.306 0.000 1.271 674 A HN 0.452 nan 8.150 nan 0.000 0.400 675 D N 2.200 122.625 120.400 0.042 0.000 2.467 675 D HA 0.150 4.792 4.640 0.004 0.000 0.220 675 D C 0.865 177.278 176.300 0.189 0.000 1.103 675 D CA -0.557 53.497 54.000 0.090 0.000 0.886 675 D CB 0.229 41.017 40.800 -0.018 0.000 1.025 675 D HN 0.579 nan 8.370 nan 0.000 0.514 676 W N 3.754 125.080 121.300 0.044 0.000 2.290 676 W HA -0.307 4.356 4.660 0.004 0.000 0.318 676 W C 1.672 178.224 176.519 0.055 0.000 1.248 676 W CA 1.503 58.868 57.345 0.033 0.000 1.263 676 W CB -0.063 29.397 29.460 -0.001 0.000 1.147 676 W HN 0.316 nan 8.180 nan 0.000 0.494 677 V N -0.507 119.712 119.914 0.508 0.000 2.688 677 V HA -0.293 3.830 4.120 0.004 0.000 0.256 677 V C 1.391 177.613 176.094 0.214 0.000 1.084 677 V CA 1.945 64.487 62.300 0.404 0.000 1.103 677 V CB -0.863 31.203 31.823 0.405 0.000 0.688 677 V HN 0.325 nan 8.190 nan 0.000 0.480 678 W N -1.608 119.665 121.300 -0.045 0.000 2.699 678 W HA 0.280 4.942 4.660 0.004 0.000 0.265 678 W C 2.131 178.545 176.519 -0.176 0.000 1.210 678 W CA -0.298 56.993 57.345 -0.091 0.000 1.414 678 W CB -0.275 29.150 29.460 -0.058 0.000 1.043 678 W HN 0.036 nan 8.180 nan 0.000 0.599 679 I N 0.516 121.068 120.570 -0.030 0.000 2.194 679 I HA -0.155 4.017 4.170 0.004 0.000 0.246 679 I C 0.795 176.732 176.117 -0.300 0.000 1.093 679 I CA 0.993 62.152 61.300 -0.235 0.000 1.355 679 I CB -1.925 35.853 38.000 -0.370 0.000 1.046 679 I HN -0.382 nan 8.210 nan 0.000 0.413 680 V N 3.438 123.074 119.914 -0.463 0.000 2.521 680 V HA 0.078 4.200 4.120 0.004 0.000 0.286 680 V C -1.859 174.073 176.094 -0.270 0.000 1.034 680 V CA -1.059 60.963 62.300 -0.463 0.000 1.045 680 V CB -0.006 31.307 31.823 -0.849 0.000 0.974 680 V HN 0.127 nan 8.190 nan 0.000 0.480 681 P HA 0.129 nan 4.420 nan 0.000 0.268 681 P C -2.024 175.162 177.300 -0.190 0.000 1.208 681 P CA -0.940 62.053 63.100 -0.179 0.000 0.777 681 P CB 0.103 31.702 31.700 -0.168 0.000 0.875 682 P HA 0.102 nan 4.420 nan 0.000 0.257 682 P C -0.212 176.987 177.300 -0.170 0.000 1.325 682 P CA 0.715 63.709 63.100 -0.176 0.000 0.850 682 P CB -0.019 31.571 31.700 -0.182 0.000 1.324 683 M N -4.526 114.943 119.600 -0.220 0.000 2.593 683 M HA 0.569 5.051 4.480 0.004 0.000 0.290 683 M C -0.200 176.005 176.300 -0.159 0.000 1.244 683 M CA -0.617 54.571 55.300 -0.187 0.000 0.857 683 M CB 1.901 34.369 32.600 -0.221 0.000 1.738 683 M HN -0.347 nan 8.290 nan 0.000 0.461 684 S N 0.235 115.890 115.700 -0.075 0.000 3.473 684 S HA -0.198 4.274 4.470 0.004 0.000 0.339 684 S C 1.154 175.736 174.600 -0.030 0.000 1.148 684 S CA 0.902 59.094 58.200 -0.012 0.000 0.969 684 S CB -2.221 61.045 63.200 0.110 0.000 0.936 684 S HN 1.275 nan 8.310 nan 0.000 0.530 685 G N 2.465 111.223 108.800 -0.070 0.000 2.808 685 G HA2 -0.418 3.544 3.960 0.004 0.000 0.225 685 G HA3 -0.418 3.544 3.960 0.004 0.000 0.225 685 G C 1.526 176.306 174.900 -0.200 0.000 1.210 685 G CA 2.117 47.182 45.100 -0.058 0.000 0.777 685 G HN 1.416 nan 8.290 nan 0.000 0.640 686 S N 0.802 116.115 115.700 -0.645 0.000 2.474 686 S HA 0.002 4.474 4.470 0.004 0.000 0.235 686 S C 2.235 176.821 174.600 -0.023 0.000 0.997 686 S CA 1.241 58.944 58.200 -0.829 0.000 0.949 686 S CB -0.439 61.997 63.200 -1.273 0.000 0.766 686 S HN 0.872 nan 8.310 nan 0.000 0.517 687 I N 0.806 121.389 120.570 0.021 0.000 3.793 687 I HA 0.245 4.417 4.170 0.004 0.000 0.315 687 I C 0.527 176.772 176.117 0.213 0.000 1.275 687 I CA -0.149 61.230 61.300 0.133 0.000 1.214 687 I CB -0.593 37.474 38.000 0.112 0.000 1.018 687 I HN 0.237 nan 8.210 nan 0.000 0.439 688 T N -1.200 113.476 114.554 0.204 0.000 2.867 688 T HA 0.440 4.792 4.350 0.004 0.000 0.282 688 T C -1.549 173.327 174.700 0.294 0.000 1.000 688 T CA -1.980 60.253 62.100 0.222 0.000 1.042 688 T CB 1.560 70.512 68.868 0.141 0.000 0.973 688 T HN -0.042 nan 8.240 nan 0.000 0.465 689 P HA -0.031 nan 4.420 nan 0.000 0.230 689 P C 1.686 179.193 177.300 0.345 0.000 1.158 689 P CA 0.508 63.812 63.100 0.339 0.000 0.769 689 P CB -0.298 31.534 31.700 0.220 0.000 0.807 690 V N -4.000 116.062 119.914 0.247 0.000 2.667 690 V HA -0.171 3.951 4.120 0.004 0.000 0.252 690 V C 2.327 178.501 176.094 0.132 0.000 1.065 690 V CA 0.995 63.397 62.300 0.170 0.000 1.083 690 V CB -2.198 29.641 31.823 0.027 0.000 0.692 690 V HN -0.105 nan 8.190 nan 0.000 0.468 691 F N 1.791 121.726 119.950 -0.025 0.000 2.154 691 F HA -0.192 4.337 4.527 0.003 0.000 0.301 691 F C 2.428 178.327 175.800 0.165 0.000 1.087 691 F CA 2.261 60.248 58.000 -0.021 0.000 1.274 691 F CB -0.245 38.622 39.000 -0.221 0.000 1.009 691 F HN 0.278 nan 8.300 nan 0.000 0.485 692 H N -1.119 118.259 119.070 0.514 0.000 2.539 692 H HA 0.113 4.671 4.556 0.003 0.000 0.269 692 H C 0.276 175.841 175.328 0.394 0.000 0.980 692 H CA 0.130 56.445 56.048 0.445 0.000 1.152 692 H CB -0.119 29.889 29.762 0.410 0.000 1.407 692 H HN 0.238 nan 8.280 nan 0.000 0.564 693 Q N 2.149 122.219 119.800 0.450 0.000 2.331 693 Q HA 0.127 4.469 4.340 0.004 0.000 0.257 693 Q C -0.497 175.740 176.000 0.394 0.000 0.957 693 Q CA -0.338 55.688 55.803 0.371 0.000 0.923 693 Q CB 0.624 29.552 28.738 0.317 0.000 1.212 693 Q HN 0.260 nan 8.270 nan 0.000 0.443 694 E N 3.789 124.169 120.200 0.299 0.000 2.360 694 E HA 0.222 4.574 4.350 0.004 0.000 0.269 694 E C -0.503 176.234 176.600 0.227 0.000 1.022 694 E CA 0.279 56.816 56.400 0.229 0.000 0.887 694 E CB 0.825 30.647 29.700 0.203 0.000 0.990 694 E HN 0.590 nan 8.360 nan 0.000 0.426 695 M N 2.709 122.448 119.600 0.232 0.000 2.457 695 M HA 0.365 4.847 4.480 0.004 0.000 0.300 695 M C -1.021 175.398 176.300 0.198 0.000 1.141 695 M CA -0.641 54.812 55.300 0.254 0.000 0.901 695 M CB 1.823 34.616 32.600 0.320 0.000 1.687 695 M HN 0.236 nan 8.290 nan 0.000 0.449 696 L N 2.110 123.466 121.223 0.221 0.000 2.295 696 L HA 0.505 4.848 4.340 0.004 0.000 0.285 696 L C -0.318 176.605 176.870 0.089 0.000 1.035 696 L CA -0.387 54.577 54.840 0.207 0.000 0.806 696 L CB 1.303 43.563 42.059 0.335 0.000 1.214 696 L HN 0.712 nan 8.230 nan 0.000 0.426 697 N N 2.627 121.380 118.700 0.089 0.000 2.372 697 N HA 0.581 5.324 4.740 0.004 0.000 0.291 697 N C -1.724 173.828 175.510 0.070 0.000 1.024 697 N CA -0.442 52.588 53.050 -0.035 0.000 0.873 697 N CB 1.444 39.938 38.487 0.012 0.000 1.206 697 N HN 0.486 nan 8.380 nan 0.000 0.486 698 Y N -0.343 119.978 120.300 0.036 0.000 2.677 698 Y HA 0.435 4.987 4.550 0.004 0.000 0.334 698 Y C -1.301 174.607 175.900 0.014 0.000 1.196 698 Y CA -1.323 56.794 58.100 0.029 0.000 1.059 698 Y CB 0.757 39.247 38.460 0.051 0.000 1.315 698 Y HN 0.224 nan 8.280 nan 0.000 0.455 699 R N 2.038 122.658 120.500 0.200 0.000 2.229 699 R HA 0.644 4.987 4.340 0.004 0.000 0.332 699 R C -1.362 175.020 176.300 0.137 0.000 0.989 699 R CA -0.529 55.633 56.100 0.102 0.000 0.842 699 R CB 0.944 31.280 30.300 0.060 0.000 1.119 699 R HN 0.647 nan 8.270 nan 0.000 0.456 700 L N 2.173 123.456 121.223 0.100 0.000 2.331 700 L HA 0.501 4.844 4.340 0.004 0.000 0.275 700 L C 0.502 177.399 176.870 0.044 0.000 1.022 700 L CA -0.796 54.098 54.840 0.090 0.000 0.812 700 L CB 2.094 44.209 42.059 0.095 0.000 1.257 700 L HN 0.633 nan 8.230 nan 0.000 0.435 701 T N -0.602 113.984 114.554 0.053 0.000 2.929 701 T HA 0.581 4.934 4.350 0.004 0.000 0.284 701 T C -2.567 172.185 174.700 0.087 0.000 1.014 701 T CA -2.149 59.973 62.100 0.036 0.000 1.051 701 T CB 1.420 70.306 68.868 0.031 0.000 1.028 701 T HN 0.206 nan 8.240 nan 0.000 0.485 702 P HA 0.315 nan 4.420 nan 0.000 0.269 702 P C -0.536 176.685 177.300 -0.131 0.000 1.217 702 P CA -0.240 62.822 63.100 -0.064 0.000 0.783 702 P CB 0.401 32.047 31.700 -0.089 0.000 0.898 703 S N -0.399 115.166 115.700 -0.226 0.000 2.565 703 S HA 0.624 5.096 4.470 0.004 0.000 0.269 703 S C -1.412 172.993 174.600 -0.324 0.000 1.153 703 S CA -0.858 57.211 58.200 -0.219 0.000 0.835 703 S CB 0.561 63.716 63.200 -0.075 0.000 1.122 703 S HN 0.136 nan 8.310 nan 0.000 0.462 704 F N 1.431 121.363 119.950 -0.030 0.000 2.415 704 F HA 0.592 5.122 4.527 0.004 0.000 0.348 704 F C 0.805 176.615 175.800 0.016 0.000 1.119 704 F CA -0.290 57.704 58.000 -0.011 0.000 1.069 704 F CB 1.357 40.314 39.000 -0.072 0.000 1.124 704 F HN 0.498 nan 8.300 nan 0.000 0.472 705 E N 2.398 122.731 120.200 0.222 0.000 2.277 705 E HA 0.159 4.512 4.350 0.004 0.000 0.266 705 E C -1.329 175.373 176.600 0.171 0.000 0.901 705 E CA -0.958 55.532 56.400 0.151 0.000 0.782 705 E CB 2.457 32.210 29.700 0.089 0.000 1.228 705 E HN 0.521 nan 8.360 nan 0.000 0.424 706 Y N 1.998 122.324 120.300 0.043 0.000 2.357 706 Y HA 0.076 4.628 4.550 0.004 0.000 0.340 706 Y C 0.126 176.033 175.900 0.013 0.000 1.260 706 Y CA 0.318 58.436 58.100 0.029 0.000 1.425 706 Y CB 0.681 39.147 38.460 0.011 0.000 1.326 706 Y HN 0.360 nan 8.280 nan 0.000 0.580 707 Q N 4.315 123.653 119.800 -0.769 0.000 2.379 707 Q HA 0.552 4.894 4.340 0.004 0.000 0.278 707 Q C -3.078 172.497 176.000 -0.708 0.000 1.068 707 Q CA -2.525 52.989 55.803 -0.482 0.000 0.816 707 Q CB 2.126 30.708 28.738 -0.261 0.000 1.387 707 Q HN 0.339 nan 8.270 nan 0.000 0.413 708 P HA 0.017 nan 4.420 nan 0.000 0.267 708 P C -0.780 176.216 177.300 -0.506 0.000 1.200 708 P CA 0.057 62.958 63.100 -0.332 0.000 0.772 708 P CB 0.359 31.924 31.700 -0.225 0.000 0.855 709 D N 3.924 123.956 120.400 -0.613 0.000 2.571 709 D HA -0.059 4.583 4.640 0.004 0.000 0.231 709 D C -1.306 174.328 176.300 -1.110 0.000 1.133 709 D CA -0.429 52.955 54.000 -1.028 0.000 0.862 709 D CB 0.101 39.880 40.800 -1.702 0.000 1.179 709 D HN 0.273 nan 8.370 nan 0.000 0.474 710 P HA -0.011 nan 4.420 nan 0.000 0.240 710 P C 1.207 178.011 177.300 -0.826 0.000 1.190 710 P CA 0.433 63.003 63.100 -0.883 0.000 0.781 710 P CB -0.119 30.962 31.700 -1.033 0.000 0.931 711 W N -0.253 120.564 121.300 -0.804 0.000 2.525 711 W HA 0.081 4.743 4.660 0.004 0.000 0.259 711 W C 1.166 177.678 176.519 -0.013 0.000 1.253 711 W CA 0.201 57.371 57.345 -0.293 0.000 1.262 711 W CB -1.969 27.501 29.460 0.016 0.000 1.122 711 W HN -0.186 nan 8.180 nan 0.000 0.607 712 N N 0.566 119.010 118.700 -0.427 0.000 2.457 712 N HA -0.074 4.668 4.740 0.004 0.000 0.180 712 N C 1.647 177.089 175.510 -0.113 0.000 1.050 712 N CA 2.149 55.064 53.050 -0.225 0.000 0.906 712 N CB -0.313 37.961 38.487 -0.355 0.000 0.968 712 N HN 0.532 nan 8.380 nan 0.000 0.445 713 T N -3.536 110.931 114.554 -0.144 0.000 3.056 713 T HA 0.032 4.384 4.350 0.004 0.000 0.243 713 T C 0.777 175.463 174.700 -0.023 0.000 0.995 713 T CA -0.173 61.876 62.100 -0.084 0.000 1.091 713 T CB -0.381 68.411 68.868 -0.127 0.000 0.990 713 T HN 0.132 nan 8.240 nan 0.000 0.464 714 H N 1.593 120.599 119.070 -0.107 0.000 3.070 714 H HA 0.398 4.956 4.556 0.004 0.000 0.313 714 H C -0.485 174.799 175.328 -0.073 0.000 0.997 714 H CA 0.094 56.078 56.048 -0.107 0.000 1.438 714 H CB 0.303 30.006 29.762 -0.099 0.000 1.455 714 H HN 0.179 nan 8.280 nan 0.000 0.575 715 V N 7.670 127.173 119.914 -0.685 0.000 2.383 715 V HA 0.110 4.232 4.120 0.004 0.000 0.275 715 V C -0.642 175.039 176.094 -0.689 0.000 1.036 715 V CA -0.508 61.539 62.300 -0.422 0.000 0.889 715 V CB 0.019 31.726 31.823 -0.194 0.000 0.985 715 V HN 0.792 nan 8.190 nan 0.000 0.459 716 W N 6.338 127.502 121.300 -0.228 0.000 2.253 716 W HA 0.326 4.988 4.660 0.004 0.000 0.322 716 W C 1.289 177.790 176.519 -0.030 0.000 1.342 716 W CA -0.250 57.081 57.345 -0.024 0.000 1.218 716 W CB 0.790 30.305 29.460 0.091 0.000 1.205 716 W HN 0.551 nan 8.180 nan 0.000 0.551 717 K N 2.745 123.269 120.400 0.207 0.000 2.202 717 K HA 0.296 4.618 4.320 0.004 0.000 0.201 717 K C 1.081 177.774 176.600 0.155 0.000 1.051 717 K CA 0.627 56.987 56.287 0.122 0.000 0.977 717 K CB -0.012 32.520 32.500 0.053 0.000 0.792 717 K HN 0.726 nan 8.250 nan 0.000 0.469 718 G N 0.000 108.943 108.800 0.238 0.000 5.446 718 G HA2 0.000 3.962 3.960 0.004 0.000 0.244 718 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 718 G CA 0.000 45.203 45.100 0.172 0.000 0.502 718 G HN 0.000 nan 8.290 nan 0.000 0.925