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 3b3o_1_B DATA FIRST_RESID 299 DATA SEQUENCE RFLKVKNWET DVVLTDTLHL KSTLETGCTE HICMGSIMLP XXXXXXXXXV DATA SEQUENCE RTKDQLFPLA KEFLDQYYSS IKRFGSKAHM DRLEEVNKEI ESTSTYQLKD DATA SEQUENCE TELIYGAKHA WRNASRCVGR IQWSKLQVFD ARDCTTAHGM FNYICNHVKY DATA SEQUENCE ATNKGNLRSA ITIFPQRTDG KHDFRVWNSQ LIRYAGYKQP DGSTLGDPAN DATA SEQUENCE VQFTEICIQQ GWKAPRGRFD VLPLLLQANG NDPELFQIPP ELVLEVPIRH DATA SEQUENCE PKFDWFKDLG LKWYGLPAVS NMLLEIGGLE FSACPFSGWY MGTEIGVRDY DATA SEQUENCE CDNSRYNILE EVAKKMDLDM RKTSSLWKDQ ALVEINIAVL YSFQSDKVTI DATA SEQUENCE VDHHSATESF IKHMENEYRC RGGCPADWVW IVPPMSGSIT PVFHQEMLNY DATA SEQUENCE RLTPSFEYQP DPWNTHVWKG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 299 R HA 0.000 nan 4.340 nan 0.000 0.208 299 R C 0.000 176.292 176.300 -0.013 0.000 0.893 299 R CA 0.000 56.167 56.100 0.111 0.000 0.921 299 R CB 0.000 30.370 30.300 0.117 0.000 0.687 300 F N 2.342 122.359 119.950 0.111 0.000 2.578 300 F HA 0.610 5.139 4.527 0.004 0.000 0.311 300 F C -0.591 175.262 175.800 0.088 0.000 1.094 300 F CA -0.633 57.445 58.000 0.130 0.000 0.923 300 F CB 2.121 41.164 39.000 0.071 0.000 1.230 300 F HN 0.128 nan 8.300 nan 0.000 0.450 301 L N 2.801 124.161 121.223 0.228 0.000 2.408 301 L HA 0.572 4.915 4.340 0.004 0.000 0.268 301 L C -0.911 176.045 176.870 0.144 0.000 0.986 301 L CA -0.884 54.007 54.840 0.084 0.000 0.820 301 L CB 2.573 44.544 42.059 -0.147 0.000 1.303 301 L HN 0.565 nan 8.230 nan 0.000 0.411 302 K N 2.302 122.766 120.400 0.107 0.000 2.203 302 K HA 0.732 5.055 4.320 0.004 0.000 0.251 302 K C -1.049 175.593 176.600 0.069 0.000 0.944 302 K CA -0.790 55.553 56.287 0.093 0.000 0.829 302 K CB 2.826 35.356 32.500 0.051 0.000 1.125 302 K HN 0.376 nan 8.250 nan 0.000 0.430 303 V N -0.980 118.955 119.914 0.035 0.000 2.680 303 V HA 0.586 4.708 4.120 0.004 0.000 0.309 303 V C -0.714 175.344 176.094 -0.060 0.000 1.052 303 V CA -0.956 61.357 62.300 0.021 0.000 0.908 303 V CB 1.585 33.429 31.823 0.035 0.000 1.001 303 V HN 0.777 nan 8.190 nan 0.000 0.431 304 K N 2.973 123.345 120.400 -0.046 0.000 2.316 304 K HA 0.449 4.771 4.320 0.004 0.000 0.251 304 K C -0.984 175.541 176.600 -0.126 0.000 0.934 304 K CA -0.692 55.483 56.287 -0.186 0.000 0.802 304 K CB 1.964 34.219 32.500 -0.408 0.000 1.171 304 K HN 0.886 nan 8.250 nan 0.000 0.426 305 N N 4.012 122.631 118.700 -0.136 0.000 2.457 305 N HA 0.097 4.839 4.740 0.004 0.000 0.250 305 N C -0.375 175.116 175.510 -0.032 0.000 0.982 305 N CA -0.339 52.733 53.050 0.038 0.000 0.941 305 N CB 0.453 38.971 38.487 0.051 0.000 1.120 305 N HN 0.652 nan 8.380 nan 0.000 0.505 306 W N 2.119 123.496 121.300 0.127 0.000 2.961 306 W HA 0.112 4.774 4.660 0.003 0.000 0.240 306 W C 1.890 178.461 176.519 0.086 0.000 1.305 306 W CA -0.164 57.249 57.345 0.114 0.000 1.465 306 W CB 0.266 29.816 29.460 0.150 0.000 1.135 306 W HN 0.654 nan 8.180 nan 0.000 0.688 307 E N -0.515 119.809 120.200 0.207 0.000 2.290 307 E HA -0.082 4.271 4.350 0.004 0.000 0.197 307 E C 1.916 178.530 176.600 0.024 0.000 0.948 307 E CA 1.526 57.958 56.400 0.052 0.000 0.895 307 E CB 0.253 29.925 29.700 -0.047 0.000 0.865 307 E HN 0.192 nan 8.360 nan 0.000 0.486 308 T N -2.914 111.652 114.554 0.021 0.000 2.985 308 T HA 0.140 4.493 4.350 0.004 0.000 0.254 308 T C 0.279 174.951 174.700 -0.047 0.000 1.021 308 T CA 0.383 62.477 62.100 -0.009 0.000 0.957 308 T CB 0.357 69.224 68.868 -0.002 0.000 1.047 308 T HN -0.013 nan 8.240 nan 0.000 0.511 309 D N 0.204 120.552 120.400 -0.088 0.000 3.046 309 D HA -0.122 4.521 4.640 0.004 0.000 0.210 309 D C -0.108 176.102 176.300 -0.151 0.000 1.124 309 D CA 0.550 54.453 54.000 -0.163 0.000 0.986 309 D CB -1.984 38.740 40.800 -0.127 0.000 1.118 309 D HN 0.467 nan 8.370 nan 0.000 0.416 310 V N 0.740 120.587 119.914 -0.111 0.000 2.585 310 V HA 0.189 4.311 4.120 0.004 0.000 0.296 310 V C 0.935 176.945 176.094 -0.139 0.000 1.035 310 V CA -0.021 62.217 62.300 -0.104 0.000 1.084 310 V CB 1.565 33.340 31.823 -0.079 0.000 0.953 310 V HN -0.033 nan 8.190 nan 0.000 0.483 311 V N 6.823 126.659 119.914 -0.131 0.000 2.555 311 V HA 0.549 4.671 4.120 0.004 0.000 0.302 311 V C -0.124 175.892 176.094 -0.129 0.000 1.038 311 V CA -0.554 61.665 62.300 -0.135 0.000 0.887 311 V CB 1.782 33.535 31.823 -0.115 0.000 0.991 311 V HN 0.626 nan 8.190 nan 0.000 0.434 312 L N 2.923 124.044 121.223 -0.170 0.000 2.341 312 L HA 0.724 5.066 4.340 0.004 0.000 0.267 312 L C -0.176 176.705 176.870 0.019 0.000 1.009 312 L CA -0.482 54.241 54.840 -0.194 0.000 0.819 312 L CB 2.599 44.226 42.059 -0.721 0.000 1.323 312 L HN 0.554 nan 8.230 nan 0.000 0.425 313 T N -0.229 114.449 114.554 0.207 0.000 2.807 313 T HA 0.286 4.638 4.350 0.004 0.000 0.279 313 T C -1.020 173.938 174.700 0.430 0.000 0.993 313 T CA -0.503 61.776 62.100 0.299 0.000 0.970 313 T CB 1.760 70.785 68.868 0.262 0.000 0.950 313 T HN 0.455 nan 8.240 nan 0.000 0.441 314 D N 1.817 122.434 120.400 0.361 0.000 2.408 314 D HA 0.294 4.936 4.640 0.004 0.000 0.243 314 D C 0.683 177.087 176.300 0.173 0.000 1.075 314 D CA -0.457 53.681 54.000 0.229 0.000 0.832 314 D CB 1.858 42.809 40.800 0.252 0.000 1.162 314 D HN 0.633 nan 8.370 nan 0.000 0.515 315 T N 1.022 115.557 114.554 -0.032 0.000 2.978 315 T HA -0.032 4.320 4.350 0.004 0.000 0.248 315 T C 1.943 176.413 174.700 -0.383 0.000 1.018 315 T CA -0.184 61.739 62.100 -0.296 0.000 1.026 315 T CB 0.082 68.729 68.868 -0.369 0.000 1.032 315 T HN 0.245 nan 8.240 nan 0.000 0.485 316 L N 3.423 124.515 121.223 -0.219 0.000 2.089 316 L HA -0.196 4.147 4.340 0.004 0.000 0.213 316 L C 2.623 179.284 176.870 -0.348 0.000 1.079 316 L CA 2.155 56.874 54.840 -0.200 0.000 0.758 316 L CB -0.954 41.069 42.059 -0.061 0.000 0.891 316 L HN 0.613 nan 8.230 nan 0.000 0.433 317 H N -1.215 117.500 119.070 -0.592 0.000 2.518 317 H HA -0.171 4.387 4.556 0.004 0.000 0.292 317 H C 1.939 176.935 175.328 -0.554 0.000 1.068 317 H CA 1.520 56.884 56.048 -1.139 0.000 1.275 317 H CB -0.760 28.323 29.762 -1.132 0.000 1.375 317 H HN 0.462 nan 8.280 nan 0.000 0.563 318 L N 0.309 120.943 121.223 -0.981 0.000 2.362 318 L HA -0.079 4.264 4.340 0.004 0.000 0.219 318 L C 1.722 178.392 176.870 -0.334 0.000 1.134 318 L CA 0.857 55.312 54.840 -0.641 0.000 0.807 318 L CB -0.133 41.569 42.059 -0.594 0.000 0.927 318 L HN 0.082 nan 8.230 nan 0.000 0.447 319 K N -0.275 119.958 120.400 -0.278 0.000 2.387 319 K HA 0.136 4.458 4.320 0.004 0.000 0.198 319 K C 0.687 177.241 176.600 -0.078 0.000 1.022 319 K CA 0.042 56.245 56.287 -0.140 0.000 1.128 319 K CB 0.283 32.724 32.500 -0.097 0.000 0.853 319 K HN 0.037 nan 8.250 nan 0.000 0.523 320 S N 1.298 116.929 115.700 -0.115 0.000 2.531 320 S HA 0.093 4.565 4.470 0.004 0.000 0.279 320 S C 1.182 175.780 174.600 -0.004 0.000 1.305 320 S CA 0.157 58.348 58.200 -0.015 0.000 1.058 320 S CB 0.618 63.791 63.200 -0.045 0.000 0.899 320 S HN 0.462 nan 8.310 nan 0.000 0.493 321 T N 3.790 118.362 114.554 0.029 0.000 3.138 321 T HA 0.308 4.660 4.350 0.004 0.000 0.245 321 T C 0.920 175.637 174.700 0.028 0.000 0.982 321 T CA -0.293 61.820 62.100 0.021 0.000 1.134 321 T CB -0.602 68.281 68.868 0.025 0.000 1.032 321 T HN 0.516 nan 8.240 nan 0.000 0.442 322 L N 1.889 123.134 121.223 0.037 0.000 2.473 322 L HA 0.326 4.669 4.340 0.004 0.000 0.265 322 L C 0.615 177.509 176.870 0.040 0.000 1.243 322 L CA -0.351 54.508 54.840 0.033 0.000 0.822 322 L CB 0.090 42.166 42.059 0.029 0.000 1.101 322 L HN 0.342 nan 8.230 nan 0.000 0.507 323 E N -0.549 119.672 120.200 0.034 0.000 2.314 323 E HA 0.126 4.478 4.350 0.004 0.000 0.262 323 E C 0.442 177.068 176.600 0.044 0.000 1.093 323 E CA 0.144 56.565 56.400 0.035 0.000 0.908 323 E CB 1.157 30.873 29.700 0.026 0.000 1.091 323 E HN 0.739 nan 8.360 nan 0.000 0.425 324 T N -2.404 112.178 114.554 0.047 0.000 3.023 324 T HA 0.268 4.620 4.350 0.004 0.000 0.249 324 T C 1.329 176.057 174.700 0.045 0.000 1.050 324 T CA 0.459 62.591 62.100 0.053 0.000 1.088 324 T CB 0.379 69.285 68.868 0.065 0.000 0.946 324 T HN 0.751 nan 8.240 nan 0.000 0.480 325 G N 0.404 109.227 108.800 0.038 0.000 2.238 325 G HA2 -0.203 3.760 3.960 0.004 0.000 0.217 325 G HA3 -0.203 3.760 3.960 0.004 0.000 0.217 325 G C 0.303 175.224 174.900 0.034 0.000 0.996 325 G CA -0.218 44.903 45.100 0.035 0.000 0.632 325 G HN 0.750 nan 8.290 nan 0.000 0.503 326 C N 1.298 120.619 119.300 0.036 0.000 2.345 326 C HA 0.960 5.422 4.460 0.004 0.000 0.369 326 C C 1.009 176.012 174.990 0.022 0.000 1.273 326 C CA 0.590 59.628 59.018 0.033 0.000 2.310 326 C CB 1.006 28.769 27.740 0.038 0.000 2.219 326 C HN 1.079 nan 8.230 nan 0.000 0.587 327 T N -1.919 112.646 114.554 0.019 0.000 2.681 327 T HA 0.382 4.734 4.350 0.004 0.000 0.296 327 T C 0.044 174.744 174.700 0.001 0.000 1.157 327 T CA -0.449 61.645 62.100 -0.009 0.000 1.025 327 T CB 0.980 69.827 68.868 -0.034 0.000 1.441 327 T HN 0.445 nan 8.240 nan 0.000 0.504 328 E N -0.436 119.735 120.200 -0.049 0.000 2.347 328 E HA 0.054 4.406 4.350 0.004 0.000 0.196 328 E C 1.350 178.058 176.600 0.181 0.000 1.008 328 E CA 1.172 57.582 56.400 0.016 0.000 0.852 328 E CB -0.347 29.330 29.700 -0.038 0.000 0.783 328 E HN 0.771 nan 8.360 nan 0.000 0.505 329 H N -1.263 117.812 119.070 0.009 0.000 2.648 329 H HA 0.404 4.963 4.556 0.004 0.000 0.265 329 H C 0.157 175.489 175.328 0.007 0.000 0.961 329 H CA -0.227 55.825 56.048 0.007 0.000 1.185 329 H CB 1.370 31.137 29.762 0.008 0.000 1.449 329 H HN 0.019 nan 8.280 nan 0.000 0.523 330 I N 0.457 121.103 120.570 0.126 0.000 2.743 330 I HA 0.188 4.361 4.170 0.004 0.000 0.292 330 I C -1.501 174.647 176.117 0.051 0.000 1.343 330 I CA -0.839 60.505 61.300 0.074 0.000 1.038 330 I CB 2.171 40.212 38.000 0.068 0.000 1.311 330 I HN 0.050 nan 8.210 nan 0.000 0.426 331 C N 7.772 127.095 119.300 0.038 0.000 2.273 331 C HA 0.542 5.004 4.460 0.004 0.000 0.328 331 C C 0.741 175.752 174.990 0.036 0.000 1.275 331 C CA -0.496 58.542 59.018 0.033 0.000 1.704 331 C CB 0.469 28.221 27.740 0.019 0.000 2.326 331 C HN 0.830 nan 8.230 nan 0.000 0.517 332 M N 4.894 124.520 119.600 0.042 0.000 2.655 332 M HA 0.186 4.669 4.480 0.004 0.000 0.311 332 M C 1.785 178.122 176.300 0.061 0.000 1.229 332 M CA 0.043 55.372 55.300 0.048 0.000 0.972 332 M CB 0.084 32.711 32.600 0.046 0.000 1.366 332 M HN 1.020 nan 8.290 nan 0.000 0.500 333 G N 1.057 109.893 108.800 0.060 0.000 2.479 333 G HA2 -0.201 3.762 3.960 0.004 0.000 0.220 333 G HA3 -0.201 3.762 3.960 0.004 0.000 0.220 333 G C 1.351 176.322 174.900 0.117 0.000 1.115 333 G CA 1.413 46.562 45.100 0.080 0.000 0.757 333 G HN 0.582 nan 8.290 nan 0.000 0.560 334 S N -0.428 115.335 115.700 0.105 0.000 2.568 334 S HA 0.389 4.862 4.470 0.004 0.000 0.232 334 S C 0.523 175.200 174.600 0.130 0.000 0.975 334 S CA -0.679 57.601 58.200 0.134 0.000 0.949 334 S CB 0.156 63.416 63.200 0.100 0.000 0.829 334 S HN -0.002 nan 8.310 nan 0.000 0.479 335 I N 2.452 123.087 120.570 0.109 0.000 2.441 335 I HA 0.252 4.425 4.170 0.004 0.000 0.287 335 I C 1.449 177.638 176.117 0.121 0.000 1.049 335 I CA -0.185 61.171 61.300 0.093 0.000 1.381 335 I CB 0.689 38.727 38.000 0.065 0.000 1.409 335 I HN 0.304 nan 8.210 nan 0.000 0.523 336 M N 6.936 126.606 119.600 0.117 0.000 2.117 336 M HA -0.021 4.461 4.480 0.004 0.000 0.262 336 M C 0.332 176.647 176.300 0.026 0.000 1.065 336 M CA 2.113 57.496 55.300 0.138 0.000 1.114 336 M CB 0.109 32.771 32.600 0.102 0.000 1.361 336 M HN 0.476 nan 8.290 nan 0.000 0.408 337 L N 0.623 121.837 121.223 -0.014 0.000 2.470 337 L HA 0.420 4.763 4.340 0.004 0.000 0.253 337 L C -2.165 174.712 176.870 0.012 0.000 1.163 337 L CA -1.782 53.031 54.840 -0.045 0.000 0.932 337 L CB 0.317 42.300 42.059 -0.128 0.000 1.213 337 L HN 0.086 nan 8.230 nan 0.000 0.485 349 R N 2.910 123.381 120.500 -0.048 0.000 2.615 349 R HA 0.595 4.937 4.340 0.004 0.000 0.270 349 R C -0.192 176.074 176.300 -0.057 0.000 1.081 349 R CA -0.180 55.890 56.100 -0.049 0.000 1.154 349 R CB 1.149 31.416 30.300 -0.055 0.000 1.063 349 R HN 0.811 nan 8.270 nan 0.000 0.519 350 T N 1.767 116.287 114.554 -0.055 0.000 2.867 350 T HA 0.155 4.508 4.350 0.004 0.000 0.282 350 T C 1.100 175.727 174.700 -0.121 0.000 1.000 350 T CA -0.707 61.353 62.100 -0.065 0.000 1.042 350 T CB 1.552 70.400 68.868 -0.034 0.000 0.973 350 T HN 0.417 nan 8.240 nan 0.000 0.465 351 K N 1.354 121.650 120.400 -0.172 0.000 2.127 351 K HA -0.245 4.077 4.320 0.004 0.000 0.208 351 K C 1.762 178.136 176.600 -0.376 0.000 1.047 351 K CA 1.973 58.025 56.287 -0.391 0.000 0.927 351 K CB -0.107 32.202 32.500 -0.320 0.000 0.716 351 K HN 0.644 nan 8.250 nan 0.000 0.450 352 D N 1.287 121.643 120.400 -0.072 0.000 2.103 352 D HA -0.222 4.420 4.640 0.004 0.000 0.190 352 D C 2.086 178.433 176.300 0.079 0.000 0.997 352 D CA 2.010 56.062 54.000 0.087 0.000 0.833 352 D CB -0.028 40.811 40.800 0.064 0.000 0.961 352 D HN 0.364 nan 8.370 nan 0.000 0.447 353 Q N -0.575 119.231 119.800 0.011 0.000 2.245 353 Q HA -0.080 4.263 4.340 0.004 0.000 0.201 353 Q C 2.270 178.277 176.000 0.011 0.000 0.955 353 Q CA 0.544 56.360 55.803 0.021 0.000 0.870 353 Q CB -0.342 28.399 28.738 0.005 0.000 0.945 353 Q HN 0.362 nan 8.270 nan 0.000 0.461 354 L N 0.596 121.779 121.223 -0.066 0.000 2.072 354 L HA 0.010 4.352 4.340 0.004 0.000 0.205 354 L C 2.015 178.880 176.870 -0.009 0.000 1.079 354 L CA 1.443 56.243 54.840 -0.067 0.000 0.752 354 L CB -0.662 41.307 42.059 -0.151 0.000 0.906 354 L HN 0.121 nan 8.230 nan 0.000 0.436 355 F N 0.916 120.875 119.950 0.015 0.000 2.043 355 F HA -0.249 4.281 4.527 0.004 0.000 0.297 355 F C 0.037 175.838 175.800 0.001 0.000 1.118 355 F CA 2.080 60.072 58.000 -0.013 0.000 1.202 355 F CB -2.024 36.966 39.000 -0.018 0.000 0.965 355 F HN 0.216 nan 8.300 nan 0.000 0.482 356 P HA -0.172 nan 4.420 nan 0.000 0.218 356 P C 1.715 179.094 177.300 0.132 0.000 1.148 356 P CA 1.633 64.818 63.100 0.141 0.000 0.822 356 P CB -0.220 31.546 31.700 0.110 0.000 0.784 357 L N -0.609 120.690 121.223 0.128 0.000 2.056 357 L HA -0.103 4.240 4.340 0.004 0.000 0.207 357 L C 2.838 179.828 176.870 0.201 0.000 1.078 357 L CA 1.559 56.482 54.840 0.138 0.000 0.749 357 L CB -1.184 40.935 42.059 0.101 0.000 0.901 357 L HN -0.044 nan 8.230 nan 0.000 0.433 358 A N 0.156 123.088 122.820 0.186 0.000 1.898 358 A HA -0.230 4.092 4.320 0.004 0.000 0.216 358 A C 2.386 180.103 177.584 0.221 0.000 1.181 358 A CA 1.781 53.941 52.037 0.204 0.000 0.620 358 A CB -0.386 18.532 19.000 -0.136 0.000 0.819 358 A HN 0.297 nan 8.150 nan 0.000 0.442 359 K N -0.021 120.470 120.400 0.152 0.000 2.009 359 K HA -0.242 4.080 4.320 0.004 0.000 0.210 359 K C 2.126 178.832 176.600 0.177 0.000 1.049 359 K CA 1.854 58.223 56.287 0.137 0.000 0.929 359 K CB -0.237 32.317 32.500 0.091 0.000 0.714 359 K HN 0.632 nan 8.250 nan 0.000 0.440 360 E N -0.254 120.054 120.200 0.180 0.000 2.038 360 E HA -0.254 4.098 4.350 0.004 0.000 0.195 360 E C 1.953 178.679 176.600 0.210 0.000 1.000 360 E CA 1.510 58.015 56.400 0.176 0.000 0.803 360 E CB -0.317 29.476 29.700 0.155 0.000 0.750 360 E HN 0.374 nan 8.360 nan 0.000 0.448 361 F N 1.519 121.549 119.950 0.133 0.000 2.069 361 F HA -0.188 4.341 4.527 0.004 0.000 0.298 361 F C 2.040 177.943 175.800 0.173 0.000 1.113 361 F CA 1.668 59.761 58.000 0.154 0.000 1.214 361 F CB -0.461 38.638 39.000 0.166 0.000 0.978 361 F HN 0.022 nan 8.300 nan 0.000 0.474 362 L N -0.028 121.208 121.223 0.023 0.000 2.079 362 L HA -0.246 4.096 4.340 0.004 0.000 0.210 362 L C 2.208 179.096 176.870 0.031 0.000 1.081 362 L CA 1.534 56.386 54.840 0.020 0.000 0.752 362 L CB -0.938 41.261 42.059 0.232 0.000 0.896 362 L HN 0.119 nan 8.230 nan 0.000 0.433 363 D N -0.201 120.274 120.400 0.125 0.000 2.097 363 D HA -0.196 4.447 4.640 0.004 0.000 0.195 363 D C 2.331 178.678 176.300 0.078 0.000 0.989 363 D CA 1.164 55.288 54.000 0.206 0.000 0.827 363 D CB -0.183 40.841 40.800 0.373 0.000 0.966 363 D HN 0.397 nan 8.370 nan 0.000 0.456 364 Q N -0.751 119.032 119.800 -0.027 0.000 2.050 364 Q HA -0.198 4.144 4.340 0.004 0.000 0.202 364 Q C 2.093 177.893 176.000 -0.334 0.000 0.980 364 Q CA 1.194 56.936 55.803 -0.100 0.000 0.840 364 Q CB -0.306 28.421 28.738 -0.019 0.000 0.898 364 Q HN 0.395 nan 8.270 nan 0.000 0.424 365 Y N -0.003 119.850 120.300 -0.744 0.000 2.145 365 Y HA -0.287 4.265 4.550 0.004 0.000 0.286 365 Y C 1.662 177.061 175.900 -0.835 0.000 1.145 365 Y CA 1.521 58.908 58.100 -1.188 0.000 1.148 365 Y CB -0.374 37.309 38.460 -1.295 0.000 0.981 365 Y HN 0.085 nan 8.280 nan 0.000 0.507 366 Y N -0.306 119.553 120.300 -0.734 0.000 2.314 366 Y HA -0.171 4.381 4.550 0.004 0.000 0.293 366 Y C 2.725 178.372 175.900 -0.422 0.000 1.129 366 Y CA 1.579 59.255 58.100 -0.706 0.000 1.201 366 Y CB -0.413 37.513 38.460 -0.890 0.000 0.999 366 Y HN 0.092 nan 8.280 nan 0.000 0.541 367 S N -0.578 115.040 115.700 -0.137 0.000 2.368 367 S HA -0.225 4.247 4.470 0.004 0.000 0.224 367 S C 2.287 176.781 174.600 -0.178 0.000 1.029 367 S CA 1.374 59.534 58.200 -0.067 0.000 0.988 367 S CB -0.682 62.468 63.200 -0.083 0.000 0.838 367 S HN 0.640 nan 8.310 nan 0.000 0.462 368 S N 2.847 118.370 115.700 -0.295 0.000 2.383 368 S HA -0.105 4.367 4.470 0.004 0.000 0.229 368 S C 1.706 176.151 174.600 -0.258 0.000 1.030 368 S CA 1.309 59.373 58.200 -0.226 0.000 1.002 368 S CB -0.919 62.154 63.200 -0.211 0.000 0.829 368 S HN 0.728 nan 8.310 nan 0.000 0.467 369 I N -2.288 118.012 120.570 -0.451 0.000 3.810 369 I HA 0.376 4.549 4.170 0.004 0.000 0.322 369 I C 0.116 176.118 176.117 -0.191 0.000 1.288 369 I CA -0.354 60.739 61.300 -0.345 0.000 1.143 369 I CB -0.613 37.077 38.000 -0.517 0.000 1.012 369 I HN 0.042 nan 8.210 nan 0.000 0.423 370 K N 2.005 122.323 120.400 -0.137 0.000 3.125 370 K HA -0.130 4.193 4.320 0.004 0.000 0.268 370 K C -0.179 176.417 176.600 -0.007 0.000 1.078 370 K CA 0.314 56.571 56.287 -0.051 0.000 0.775 370 K CB -0.903 31.573 32.500 -0.039 0.000 1.253 370 K HN 0.501 nan 8.250 nan 0.000 0.486 371 R N 0.038 120.549 120.500 0.019 0.000 2.615 371 R HA 0.133 4.476 4.340 0.004 0.000 0.448 371 R C -0.332 176.064 176.300 0.159 0.000 1.009 371 R CA -0.395 55.764 56.100 0.099 0.000 1.111 371 R CB -0.057 30.332 30.300 0.148 0.000 1.461 371 R HN 0.169 nan 8.270 nan 0.000 0.587 372 F N 1.174 121.133 119.950 0.014 0.000 2.538 372 F HA 0.286 4.816 4.527 0.004 0.000 0.371 372 F C 1.473 177.365 175.800 0.154 0.000 1.087 372 F CA 1.859 59.902 58.000 0.072 0.000 1.250 372 F CB 0.770 39.779 39.000 0.015 0.000 1.110 372 F HN 0.548 nan 8.300 nan 0.000 0.570 373 G N 3.060 111.720 108.800 -0.233 0.000 2.184 373 G HA2 -0.316 3.646 3.960 0.004 0.000 0.264 373 G HA3 -0.316 3.646 3.960 0.004 0.000 0.264 373 G C 0.394 175.204 174.900 -0.151 0.000 0.975 373 G CA 0.395 45.332 45.100 -0.271 0.000 0.642 373 G HN 1.200 nan 8.290 nan 0.000 0.536 374 S N -0.407 115.251 115.700 -0.070 0.000 2.596 374 S HA 0.411 4.884 4.470 0.004 0.000 0.260 374 S C 1.422 175.944 174.600 -0.131 0.000 1.336 374 S CA 0.760 58.923 58.200 -0.062 0.000 0.993 374 S CB 1.485 64.684 63.200 -0.002 0.000 0.923 374 S HN 0.525 nan 8.310 nan 0.000 0.567 375 K N 0.475 120.819 120.400 -0.094 0.000 2.097 375 K HA -0.057 4.266 4.320 0.004 0.000 0.205 375 K C 2.281 178.808 176.600 -0.121 0.000 1.050 375 K CA 1.110 57.332 56.287 -0.108 0.000 0.938 375 K CB -0.881 31.580 32.500 -0.066 0.000 0.718 375 K HN 0.752 nan 8.250 nan 0.000 0.442 376 A N 0.772 123.545 122.820 -0.078 0.000 1.908 376 A HA -0.249 4.073 4.320 0.004 0.000 0.218 376 A C 2.046 179.479 177.584 -0.251 0.000 1.181 376 A CA 1.862 53.869 52.037 -0.049 0.000 0.627 376 A CB -0.997 18.060 19.000 0.095 0.000 0.818 376 A HN 0.643 nan 8.150 nan 0.000 0.445 377 H N -1.421 117.234 119.070 -0.691 0.000 2.321 377 H HA -0.113 4.446 4.556 0.004 0.000 0.300 377 H C 2.044 176.970 175.328 -0.669 0.000 1.087 377 H CA 1.491 56.757 56.048 -1.302 0.000 1.319 377 H CB -0.079 29.020 29.762 -1.106 0.000 1.379 377 H HN 0.326 nan 8.280 nan 0.000 0.501 378 M N 0.882 120.194 119.600 -0.479 0.000 2.159 378 M HA -0.146 4.337 4.480 0.004 0.000 0.263 378 M C 1.593 177.740 176.300 -0.254 0.000 1.063 378 M CA 1.085 56.133 55.300 -0.420 0.000 1.110 378 M CB -0.671 31.732 32.600 -0.329 0.000 1.374 378 M HN 0.362 nan 8.290 nan 0.000 0.411 379 D N -0.240 120.049 120.400 -0.184 0.000 2.117 379 D HA -0.141 4.502 4.640 0.004 0.000 0.198 379 D C 2.076 178.330 176.300 -0.077 0.000 0.982 379 D CA 1.051 54.987 54.000 -0.106 0.000 0.828 379 D CB -0.294 40.468 40.800 -0.064 0.000 0.967 379 D HN 0.138 nan 8.370 nan 0.000 0.464 380 R N 0.956 121.412 120.500 -0.073 0.000 2.083 380 R HA -0.050 4.293 4.340 0.004 0.000 0.237 380 R C 2.349 178.640 176.300 -0.016 0.000 1.137 380 R CA 0.985 57.091 56.100 0.010 0.000 0.951 380 R CB -0.899 29.470 30.300 0.115 0.000 0.851 380 R HN 0.192 nan 8.270 nan 0.000 0.434 381 L N 0.029 121.205 121.223 -0.079 0.000 2.017 381 L HA -0.167 4.176 4.340 0.004 0.000 0.208 381 L C 2.575 179.392 176.870 -0.089 0.000 1.073 381 L CA 2.029 56.815 54.840 -0.090 0.000 0.745 381 L CB -0.552 41.401 42.059 -0.177 0.000 0.894 381 L HN 0.414 nan 8.230 nan 0.000 0.432 382 E N 0.166 120.305 120.200 -0.102 0.000 2.077 382 E HA -0.293 4.059 4.350 0.004 0.000 0.193 382 E C 2.084 178.659 176.600 -0.042 0.000 0.989 382 E CA 1.421 57.772 56.400 -0.082 0.000 0.800 382 E CB 0.046 29.694 29.700 -0.086 0.000 0.746 382 E HN 0.434 nan 8.360 nan 0.000 0.452 383 E N -0.057 120.126 120.200 -0.028 0.000 2.058 383 E HA -0.198 4.154 4.350 0.004 0.000 0.194 383 E C 2.087 178.693 176.600 0.010 0.000 0.997 383 E CA 1.591 57.992 56.400 0.002 0.000 0.801 383 E CB 0.068 29.779 29.700 0.019 0.000 0.746 383 E HN 0.159 nan 8.360 nan 0.000 0.450 384 V N 1.976 121.878 119.914 -0.019 0.000 2.295 384 V HA -0.260 3.862 4.120 0.004 0.000 0.246 384 V C 2.176 178.246 176.094 -0.040 0.000 1.049 384 V CA 1.960 64.206 62.300 -0.090 0.000 1.024 384 V CB -0.668 31.001 31.823 -0.256 0.000 0.648 384 V HN 0.351 nan 8.190 nan 0.000 0.447 385 N N 0.193 118.904 118.700 0.018 0.000 2.166 385 N HA -0.161 4.581 4.740 0.004 0.000 0.186 385 N C 1.841 177.469 175.510 0.197 0.000 1.019 385 N CA 1.301 54.461 53.050 0.182 0.000 0.856 385 N CB -0.258 38.226 38.487 -0.004 0.000 0.993 385 N HN 0.520 nan 8.380 nan 0.000 0.426 386 K N 1.056 121.501 120.400 0.075 0.000 2.057 386 K HA -0.135 4.187 4.320 0.004 0.000 0.207 386 K C 1.936 178.587 176.600 0.086 0.000 1.049 386 K CA 0.964 57.291 56.287 0.067 0.000 0.931 386 K CB -0.089 32.428 32.500 0.028 0.000 0.714 386 K HN 0.282 nan 8.250 nan 0.000 0.440 387 E N 0.976 121.223 120.200 0.078 0.000 2.077 387 E HA -0.191 4.161 4.350 0.004 0.000 0.193 387 E C 1.952 178.603 176.600 0.085 0.000 0.989 387 E CA 1.008 57.457 56.400 0.082 0.000 0.800 387 E CB 0.016 29.778 29.700 0.104 0.000 0.746 387 E HN 0.227 nan 8.360 nan 0.000 0.452 388 I N 0.910 121.534 120.570 0.090 0.000 2.090 388 I HA -0.282 3.891 4.170 0.004 0.000 0.236 388 I C 2.351 178.474 176.117 0.010 0.000 1.064 388 I CA 1.483 62.784 61.300 0.001 0.000 1.324 388 I CB -0.369 37.522 38.000 -0.183 0.000 1.044 388 I HN 0.139 nan 8.210 nan 0.000 0.399 389 E N 0.110 120.410 120.200 0.166 0.000 2.171 389 E HA -0.263 4.090 4.350 0.004 0.000 0.197 389 E C 2.223 178.872 176.600 0.082 0.000 0.997 389 E CA 1.666 58.174 56.400 0.180 0.000 0.810 389 E CB -0.115 29.732 29.700 0.244 0.000 0.738 389 E HN 0.378 nan 8.360 nan 0.000 0.467 390 S N -0.440 115.301 115.700 0.068 0.000 2.388 390 S HA -0.077 4.395 4.470 0.004 0.000 0.223 390 S C 1.994 176.609 174.600 0.026 0.000 1.034 390 S CA 1.538 59.764 58.200 0.044 0.000 0.963 390 S CB 0.096 63.322 63.200 0.044 0.000 0.827 390 S HN 0.399 nan 8.310 nan 0.000 0.481 391 T N -3.297 111.270 114.554 0.022 0.000 3.043 391 T HA 0.404 4.756 4.350 0.004 0.000 0.272 391 T C 0.646 175.338 174.700 -0.012 0.000 0.990 391 T CA 0.751 62.855 62.100 0.007 0.000 0.897 391 T CB 0.160 69.037 68.868 0.015 0.000 1.111 391 T HN 0.250 nan 8.240 nan 0.000 0.529 392 S N -0.468 115.216 115.700 -0.027 0.000 2.857 392 S HA -0.153 4.320 4.470 0.004 0.000 0.268 392 S C 0.320 174.881 174.600 -0.064 0.000 1.297 392 S CA 1.476 59.636 58.200 -0.068 0.000 1.280 392 S CB -1.949 61.217 63.200 -0.057 0.000 1.562 392 S HN 1.005 nan 8.310 nan 0.000 0.661 393 T N -0.836 113.713 114.554 -0.010 0.000 2.612 393 T HA 0.718 5.070 4.350 0.004 0.000 0.296 393 T C -2.052 172.758 174.700 0.183 0.000 1.148 393 T CA 0.090 62.211 62.100 0.035 0.000 1.077 393 T CB 1.475 70.310 68.868 -0.056 0.000 1.591 393 T HN 0.871 nan 8.240 nan 0.000 0.479 394 Y N -0.589 119.678 120.300 -0.055 0.000 2.662 394 Y HA 0.716 5.268 4.550 0.004 0.000 0.334 394 Y C -1.708 174.185 175.900 -0.012 0.000 1.185 394 Y CA -1.272 56.818 58.100 -0.018 0.000 1.074 394 Y CB 0.758 39.223 38.460 0.009 0.000 1.330 394 Y HN 0.401 nan 8.280 nan 0.000 0.458 395 Q N 2.724 122.565 119.800 0.068 0.000 2.274 395 Q HA 0.522 4.864 4.340 0.004 0.000 0.260 395 Q C -0.902 175.143 176.000 0.075 0.000 0.974 395 Q CA -0.825 54.966 55.803 -0.021 0.000 0.876 395 Q CB 2.733 31.487 28.738 0.027 0.000 1.297 395 Q HN 0.823 nan 8.270 nan 0.000 0.446 396 L N 2.045 123.275 121.223 0.011 0.000 2.350 396 L HA 0.277 4.619 4.340 0.004 0.000 0.275 396 L C 0.691 177.593 176.870 0.052 0.000 1.099 396 L CA -0.636 54.252 54.840 0.081 0.000 0.808 396 L CB 0.479 42.561 42.059 0.038 0.000 1.149 396 L HN 0.194 nan 8.230 nan 0.000 0.442 397 K N 1.479 121.906 120.400 0.046 0.000 2.258 397 K HA 0.050 4.373 4.320 0.004 0.000 0.264 397 K C 0.447 177.031 176.600 -0.027 0.000 1.007 397 K CA -0.356 55.937 56.287 0.010 0.000 0.941 397 K CB 0.725 33.223 32.500 -0.003 0.000 0.966 397 K HN 0.460 nan 8.250 nan 0.000 0.480 398 D N 0.897 121.283 120.400 -0.023 0.000 2.133 398 D HA -0.189 4.454 4.640 0.004 0.000 0.192 398 D C 1.705 177.980 176.300 -0.041 0.000 1.001 398 D CA 2.387 56.365 54.000 -0.036 0.000 0.844 398 D CB -0.335 40.451 40.800 -0.023 0.000 0.944 398 D HN 0.754 nan 8.370 nan 0.000 0.447 399 T N -0.812 113.717 114.554 -0.041 0.000 2.720 399 T HA -0.185 4.168 4.350 0.004 0.000 0.268 399 T C 1.778 176.421 174.700 -0.095 0.000 1.037 399 T CA 1.421 63.503 62.100 -0.029 0.000 1.144 399 T CB -0.483 68.387 68.868 0.002 0.000 0.864 399 T HN 0.281 nan 8.240 nan 0.000 0.444 400 E N 0.890 120.931 120.200 -0.265 0.000 2.106 400 E HA 0.024 4.376 4.350 0.004 0.000 0.192 400 E C 2.125 178.788 176.600 0.105 0.000 0.984 400 E CA 0.800 57.040 56.400 -0.266 0.000 0.806 400 E CB -0.301 29.284 29.700 -0.192 0.000 0.750 400 E HN 0.316 nan 8.360 nan 0.000 0.458 401 L N 1.151 122.374 121.223 -0.001 0.000 2.017 401 L HA -0.156 4.186 4.340 0.004 0.000 0.208 401 L C 2.077 178.929 176.870 -0.031 0.000 1.073 401 L CA 1.528 56.324 54.840 -0.074 0.000 0.745 401 L CB -0.198 41.767 42.059 -0.157 0.000 0.894 401 L HN 0.099 nan 8.230 nan 0.000 0.432 402 I N -1.682 118.893 120.570 0.009 0.000 2.127 402 I HA -0.360 3.812 4.170 0.004 0.000 0.241 402 I C 2.419 178.633 176.117 0.161 0.000 1.075 402 I CA 1.867 63.191 61.300 0.040 0.000 1.334 402 I CB -0.591 37.432 38.000 0.039 0.000 1.040 402 I HN 0.349 nan 8.210 nan 0.000 0.405 403 Y N 1.803 122.185 120.300 0.136 0.000 2.165 403 Y HA -0.221 4.332 4.550 0.004 0.000 0.286 403 Y C 2.377 178.482 175.900 0.341 0.000 1.155 403 Y CA 1.693 59.960 58.100 0.278 0.000 1.164 403 Y CB -0.794 37.830 38.460 0.272 0.000 0.978 403 Y HN 0.091 nan 8.280 nan 0.000 0.513 404 G N -0.195 108.801 108.800 0.326 0.000 2.421 404 G HA2 -0.262 3.700 3.960 0.004 0.000 0.216 404 G HA3 -0.262 3.700 3.960 0.004 0.000 0.216 404 G C 1.809 176.693 174.900 -0.027 0.000 1.171 404 G CA 1.052 46.252 45.100 0.166 0.000 0.775 404 G HN 0.621 nan 8.290 nan 0.000 0.543 405 A N 0.808 123.602 122.820 -0.044 0.000 1.873 405 A HA 0.019 4.341 4.320 0.004 0.000 0.215 405 A C 2.293 179.919 177.584 0.070 0.000 1.186 405 A CA 1.948 53.950 52.037 -0.058 0.000 0.616 405 A CB -0.387 18.583 19.000 -0.050 0.000 0.823 405 A HN 0.358 nan 8.150 nan 0.000 0.442 406 K N -1.366 119.118 120.400 0.141 0.000 2.103 406 K HA -0.195 4.128 4.320 0.004 0.000 0.207 406 K C 1.905 178.572 176.600 0.111 0.000 1.048 406 K CA 1.810 58.255 56.287 0.264 0.000 0.930 406 K CB -0.283 32.400 32.500 0.305 0.000 0.716 406 K HN 0.655 nan 8.250 nan 0.000 0.444 407 H N -0.434 118.573 119.070 -0.106 0.000 2.436 407 H HA 0.079 4.638 4.556 0.004 0.000 0.294 407 H C 1.853 177.051 175.328 -0.216 0.000 1.048 407 H CA 1.067 56.944 56.048 -0.285 0.000 1.353 407 H CB 0.007 29.502 29.762 -0.446 0.000 1.414 407 H HN 0.233 nan 8.280 nan 0.000 0.536 408 A N 0.469 123.198 122.820 -0.152 0.000 1.902 408 A HA -0.206 4.116 4.320 0.004 0.000 0.217 408 A C 2.044 179.625 177.584 -0.006 0.000 1.181 408 A CA 1.473 53.308 52.037 -0.336 0.000 0.623 408 A CB -0.965 17.421 19.000 -1.024 0.000 0.818 408 A HN 0.595 nan 8.150 nan 0.000 0.443 409 W N 0.934 122.224 121.300 -0.016 0.000 2.355 409 W HA -0.136 4.526 4.660 0.004 0.000 0.309 409 W C 2.356 178.813 176.519 -0.102 0.000 1.206 409 W CA 1.576 58.947 57.345 0.043 0.000 1.284 409 W CB -0.780 28.699 29.460 0.032 0.000 1.145 409 W HN 0.371 nan 8.180 nan 0.000 0.502 410 R N 0.289 120.674 120.500 -0.191 0.000 2.139 410 R HA -0.195 4.147 4.340 0.004 0.000 0.243 410 R C 1.467 177.559 176.300 -0.348 0.000 1.145 410 R CA 1.863 57.594 56.100 -0.615 0.000 0.976 410 R CB -0.504 28.972 30.300 -1.373 0.000 0.866 410 R HN 0.121 nan 8.270 nan 0.000 0.449 411 N N 0.061 118.634 118.700 -0.211 0.000 2.336 411 N HA 0.033 4.776 4.740 0.004 0.000 0.189 411 N C -0.454 175.012 175.510 -0.073 0.000 1.113 411 N CA 0.536 53.501 53.050 -0.141 0.000 0.858 411 N CB 0.712 39.129 38.487 -0.115 0.000 0.970 411 N HN 0.140 nan 8.380 nan 0.000 0.471 412 A N 1.224 124.051 122.820 0.011 0.000 2.655 412 A HA 0.158 4.480 4.320 0.004 0.000 0.297 412 A C 1.430 179.011 177.584 -0.005 0.000 1.461 412 A CA -0.220 51.835 52.037 0.031 0.000 1.146 412 A CB -0.258 18.821 19.000 0.132 0.000 1.108 412 A HN 0.269 nan 8.150 nan 0.000 0.550 413 S N 2.556 118.216 115.700 -0.066 0.000 2.469 413 S HA -0.149 4.324 4.470 0.004 0.000 0.238 413 S C 1.436 176.001 174.600 -0.058 0.000 0.998 413 S CA 1.059 59.222 58.200 -0.060 0.000 0.957 413 S CB -0.202 62.931 63.200 -0.112 0.000 0.764 413 S HN 0.754 nan 8.310 nan 0.000 0.514 414 R N -0.368 120.064 120.500 -0.114 0.000 2.317 414 R HA 0.257 4.599 4.340 0.004 0.000 0.208 414 R C 0.123 176.440 176.300 0.028 0.000 0.914 414 R CA 0.015 56.053 56.100 -0.103 0.000 1.060 414 R CB -0.097 29.917 30.300 -0.477 0.000 1.015 414 R HN 0.440 nan 8.270 nan 0.000 0.498 415 C N 0.559 119.868 119.300 0.014 0.000 2.265 415 C HA 0.240 4.702 4.460 0.004 0.000 0.332 415 C C 1.830 176.804 174.990 -0.025 0.000 1.248 415 C CA -0.661 58.393 59.018 0.059 0.000 1.727 415 C CB 0.643 28.482 27.740 0.166 0.000 2.348 415 C HN 0.256 nan 8.230 nan 0.000 0.519 416 V N 5.948 125.800 119.914 -0.103 0.000 3.461 416 V HA 0.200 4.322 4.120 0.004 0.000 0.267 416 V C 1.813 177.949 176.094 0.071 0.000 1.186 416 V CA 2.073 64.212 62.300 -0.268 0.000 1.154 416 V CB -0.091 31.585 31.823 -0.246 0.000 0.802 416 V HN 1.082 nan 8.190 nan 0.000 0.474 417 G N -0.690 108.184 108.800 0.124 0.000 3.233 417 G HA2 0.021 3.984 3.960 0.004 0.000 0.227 417 G HA3 0.021 3.984 3.960 0.004 0.000 0.227 417 G C 1.270 176.232 174.900 0.103 0.000 1.175 417 G CA -0.311 44.876 45.100 0.146 0.000 0.781 417 G HN 0.435 nan 8.290 nan 0.000 0.542 418 R N -0.152 120.369 120.500 0.035 0.000 2.341 418 R HA 0.060 4.402 4.340 0.004 0.000 0.213 418 R C 2.048 177.877 176.300 -0.785 0.000 1.082 418 R CA 0.283 56.137 56.100 -0.409 0.000 1.017 418 R CB -0.223 29.931 30.300 -0.243 0.000 0.860 418 R HN 0.464 nan 8.270 nan 0.000 0.473 419 I N 0.960 121.179 120.570 -0.584 0.000 2.567 419 I HA -0.259 3.913 4.170 0.004 0.000 0.257 419 I C 1.250 177.182 176.117 -0.308 0.000 1.184 419 I CA 1.344 62.361 61.300 -0.471 0.000 1.451 419 I CB 0.148 38.104 38.000 -0.073 0.000 1.089 419 I HN 0.203 nan 8.210 nan 0.000 0.441 420 Q N 0.568 120.155 119.800 -0.355 0.000 2.360 420 Q HA -0.094 4.248 4.340 0.004 0.000 0.202 420 Q C 1.567 177.081 176.000 -0.809 0.000 0.915 420 Q CA 0.331 55.920 55.803 -0.358 0.000 0.943 420 Q CB -0.186 28.502 28.738 -0.084 0.000 1.064 420 Q HN 0.788 nan 8.270 nan 0.000 0.511 421 W N 1.358 121.883 121.300 -1.292 0.000 2.305 421 W HA -0.246 4.417 4.660 0.004 0.000 0.308 421 W C 1.353 177.499 176.519 -0.622 0.000 1.226 421 W CA 1.677 58.126 57.345 -1.495 0.000 1.253 421 W CB -1.240 27.546 29.460 -1.123 0.000 1.146 421 W HN 0.180 nan 8.180 nan 0.000 0.507 422 S N 0.558 115.370 115.700 -1.480 0.000 2.555 422 S HA -0.039 4.434 4.470 0.004 0.000 0.230 422 S C 0.934 175.226 174.600 -0.515 0.000 0.978 422 S CA 0.576 58.016 58.200 -1.267 0.000 0.934 422 S CB -0.426 61.884 63.200 -1.483 0.000 0.766 422 S HN 0.349 nan 8.310 nan 0.000 0.533 423 K N 0.936 121.139 120.400 -0.329 0.000 2.356 423 K HA 0.489 4.811 4.320 0.004 0.000 0.243 423 K C -1.515 175.151 176.600 0.109 0.000 1.072 423 K CA -0.743 55.492 56.287 -0.086 0.000 1.014 423 K CB 0.308 32.788 32.500 -0.034 0.000 1.523 423 K HN 0.303 nan 8.250 nan 0.000 0.455 424 L N 2.860 124.134 121.223 0.085 0.000 2.470 424 L HA 0.330 4.673 4.340 0.004 0.000 0.268 424 L C -1.422 175.424 176.870 -0.041 0.000 0.964 424 L CA -0.385 54.531 54.840 0.126 0.000 0.839 424 L CB 2.025 44.236 42.059 0.253 0.000 1.276 424 L HN 0.447 nan 8.230 nan 0.000 0.403 425 Q N 3.090 122.813 119.800 -0.127 0.000 2.294 425 Q HA 0.560 4.903 4.340 0.004 0.000 0.257 425 Q C -1.546 174.084 176.000 -0.617 0.000 0.955 425 Q CA -0.107 55.450 55.803 -0.410 0.000 0.936 425 Q CB 1.232 29.648 28.738 -0.536 0.000 1.188 425 Q HN 0.539 nan 8.270 nan 0.000 0.420 426 V N 6.073 125.648 119.914 -0.565 0.000 2.347 426 V HA 0.411 4.534 4.120 0.004 0.000 0.280 426 V C -0.709 175.043 176.094 -0.571 0.000 1.021 426 V CA -0.576 61.445 62.300 -0.464 0.000 0.847 426 V CB 0.406 32.085 31.823 -0.241 0.000 0.990 426 V HN 0.630 nan 8.190 nan 0.000 0.444 427 F N 2.635 122.448 119.950 -0.228 0.000 2.404 427 F HA 0.391 4.920 4.527 0.004 0.000 0.354 427 F C 0.484 176.115 175.800 -0.282 0.000 1.122 427 F CA -1.119 56.746 58.000 -0.225 0.000 1.080 427 F CB 1.123 39.999 39.000 -0.206 0.000 1.131 427 F HN 0.425 nan 8.300 nan 0.000 0.471 428 D N 3.217 123.581 120.400 -0.059 0.000 2.411 428 D HA 0.372 5.014 4.640 0.004 0.000 0.225 428 D C 0.076 176.203 176.300 -0.289 0.000 1.156 428 D CA 0.023 53.914 54.000 -0.181 0.000 0.874 428 D CB 1.090 41.827 40.800 -0.105 0.000 1.034 428 D HN 0.605 nan 8.370 nan 0.000 0.502 429 A N 4.555 127.015 122.820 -0.599 0.000 2.708 429 A HA 0.166 4.489 4.320 0.004 0.000 0.293 429 A C 1.524 178.824 177.584 -0.473 0.000 1.303 429 A CA -0.400 51.040 52.037 -0.994 0.000 0.949 429 A CB -0.044 17.826 19.000 -1.884 0.000 1.121 429 A HN 0.526 nan 8.150 nan 0.000 0.542 430 R N 0.410 120.752 120.500 -0.263 0.000 2.339 430 R HA -0.056 4.286 4.340 0.004 0.000 0.199 430 R C 0.495 176.745 176.300 -0.082 0.000 1.018 430 R CA 1.119 57.127 56.100 -0.152 0.000 1.036 430 R CB 0.080 30.334 30.300 -0.076 0.000 0.899 430 R HN 0.660 nan 8.270 nan 0.000 0.473 431 D N -1.039 119.348 120.400 -0.022 0.000 2.349 431 D HA -0.045 4.597 4.640 0.004 0.000 0.214 431 D C 0.286 176.668 176.300 0.137 0.000 1.063 431 D CA -0.339 53.700 54.000 0.064 0.000 0.847 431 D CB -0.430 40.429 40.800 0.098 0.000 0.933 431 D HN -0.020 nan 8.370 nan 0.000 0.513 432 C N 1.474 120.861 119.300 0.146 0.000 2.637 432 C HA 0.448 4.910 4.460 0.004 0.000 0.418 432 C C 1.855 177.034 174.990 0.316 0.000 1.319 432 C CA 0.779 59.978 59.018 0.301 0.000 1.949 432 C CB -0.076 27.909 27.740 0.408 0.000 2.639 432 C HN 0.567 nan 8.230 nan 0.000 0.594 433 T N 0.536 115.302 114.554 0.354 0.000 2.969 433 T HA 0.263 4.615 4.350 0.004 0.000 0.258 433 T C 0.377 175.250 174.700 0.289 0.000 0.962 433 T CA 0.621 62.944 62.100 0.371 0.000 0.903 433 T CB -0.112 68.892 68.868 0.227 0.000 1.177 433 T HN 0.897 nan 8.240 nan 0.000 0.511 434 T N -1.915 112.790 114.554 0.252 0.000 2.887 434 T HA 0.804 5.157 4.350 0.004 0.000 0.292 434 T C 1.450 176.237 174.700 0.145 0.000 1.087 434 T CA -0.200 61.996 62.100 0.161 0.000 1.009 434 T CB 1.435 70.406 68.868 0.172 0.000 1.203 434 T HN 0.079 nan 8.240 nan 0.000 0.518 435 A N 0.223 123.114 122.820 0.119 0.000 1.908 435 A HA -0.070 4.253 4.320 0.004 0.000 0.218 435 A C 2.007 179.566 177.584 -0.041 0.000 1.181 435 A CA 2.019 54.102 52.037 0.078 0.000 0.627 435 A CB -1.540 17.587 19.000 0.211 0.000 0.818 435 A HN 0.998 nan 8.150 nan 0.000 0.445 436 H N -0.754 118.362 119.070 0.075 0.000 2.387 436 H HA 0.002 4.560 4.556 0.004 0.000 0.299 436 H C 2.358 177.677 175.328 -0.014 0.000 1.090 436 H CA 1.467 57.501 56.048 -0.024 0.000 1.332 436 H CB -0.370 29.484 29.762 0.153 0.000 1.386 436 H HN 0.484 nan 8.280 nan 0.000 0.516 437 G N -0.084 108.833 108.800 0.194 0.000 2.422 437 G HA2 -0.247 3.715 3.960 0.004 0.000 0.218 437 G HA3 -0.247 3.715 3.960 0.004 0.000 0.218 437 G C 1.620 176.674 174.900 0.256 0.000 1.146 437 G CA 0.892 46.115 45.100 0.206 0.000 0.769 437 G HN 0.291 nan 8.290 nan 0.000 0.547 438 M N -0.544 119.139 119.600 0.139 0.000 2.117 438 M HA 0.059 4.541 4.480 0.004 0.000 0.262 438 M C 2.294 178.628 176.300 0.055 0.000 1.065 438 M CA 1.213 56.538 55.300 0.043 0.000 1.114 438 M CB -0.380 32.032 32.600 -0.312 0.000 1.361 438 M HN 0.298 nan 8.290 nan 0.000 0.408 439 F N 1.262 121.000 119.950 -0.354 0.000 2.126 439 F HA -0.292 4.237 4.527 0.004 0.000 0.299 439 F C 2.098 177.787 175.800 -0.185 0.000 1.096 439 F CA 1.959 59.687 58.000 -0.454 0.000 1.255 439 F CB -0.243 38.094 39.000 -1.104 0.000 0.997 439 F HN 0.167 nan 8.300 nan 0.000 0.479 440 N N -0.456 118.105 118.700 -0.231 0.000 2.084 440 N HA -0.248 4.495 4.740 0.004 0.000 0.190 440 N C 1.815 177.172 175.510 -0.256 0.000 1.030 440 N CA 2.004 54.872 53.050 -0.302 0.000 0.849 440 N CB -0.732 37.644 38.487 -0.184 0.000 1.012 440 N HN 0.476 nan 8.380 nan 0.000 0.423 441 Y N 0.449 120.703 120.300 -0.078 0.000 2.165 441 Y HA -0.112 4.440 4.550 0.004 0.000 0.286 441 Y C 2.174 178.017 175.900 -0.095 0.000 1.155 441 Y CA 1.226 59.295 58.100 -0.053 0.000 1.164 441 Y CB -0.116 38.424 38.460 0.133 0.000 0.978 441 Y HN 0.124 nan 8.280 nan 0.000 0.513 442 I N -1.541 119.092 120.570 0.104 0.000 2.252 442 I HA -0.346 3.827 4.170 0.004 0.000 0.245 442 I C 2.314 178.342 176.117 -0.149 0.000 1.102 442 I CA 0.872 62.165 61.300 -0.013 0.000 1.385 442 I CB -0.540 37.451 38.000 -0.016 0.000 1.064 442 I HN 0.320 nan 8.210 nan 0.000 0.414 443 C N 0.853 119.952 119.300 -0.336 0.000 2.413 443 C HA -0.152 4.311 4.460 0.004 0.000 0.276 443 C C 2.634 177.517 174.990 -0.179 0.000 1.248 443 C CA 0.885 59.705 59.018 -0.329 0.000 1.742 443 C CB -1.436 25.985 27.740 -0.532 0.000 2.017 443 C HN 0.552 nan 8.230 nan 0.000 0.481 444 N N -0.133 118.447 118.700 -0.199 0.000 2.166 444 N HA -0.150 4.592 4.740 0.004 0.000 0.186 444 N C 1.463 176.882 175.510 -0.151 0.000 1.019 444 N CA 1.506 54.437 53.050 -0.198 0.000 0.856 444 N CB -0.817 37.486 38.487 -0.306 0.000 0.993 444 N HN 0.783 nan 8.380 nan 0.000 0.426 445 H N 0.211 119.133 119.070 -0.247 0.000 2.326 445 H HA 0.009 4.567 4.556 0.004 0.000 0.301 445 H C 1.859 177.224 175.328 0.062 0.000 1.081 445 H CA 1.293 57.278 56.048 -0.105 0.000 1.334 445 H CB 0.145 29.896 29.762 -0.018 0.000 1.385 445 H HN -0.108 nan 8.280 nan 0.000 0.504 446 V N 1.126 121.167 119.914 0.212 0.000 2.332 446 V HA -0.264 3.859 4.120 0.004 0.000 0.248 446 V C 2.516 178.692 176.094 0.137 0.000 1.055 446 V CA 2.286 64.673 62.300 0.145 0.000 1.038 446 V CB -0.535 31.288 31.823 0.000 0.000 0.651 446 V HN 0.419 nan 8.190 nan 0.000 0.450 447 K N -0.949 119.502 120.400 0.083 0.000 2.057 447 K HA -0.229 4.093 4.320 0.004 0.000 0.206 447 K C 2.264 178.932 176.600 0.113 0.000 1.050 447 K CA 1.849 58.175 56.287 0.067 0.000 0.935 447 K CB -0.362 32.151 32.500 0.023 0.000 0.715 447 K HN 0.531 nan 8.250 nan 0.000 0.439 448 Y N 0.699 121.023 120.300 0.041 0.000 2.145 448 Y HA -0.219 4.333 4.550 0.004 0.000 0.286 448 Y C 1.956 177.930 175.900 0.124 0.000 1.145 448 Y CA 1.847 60.001 58.100 0.089 0.000 1.148 448 Y CB -0.404 38.146 38.460 0.150 0.000 0.981 448 Y HN 0.150 nan 8.280 nan 0.000 0.507 449 A N -0.762 122.231 122.820 0.287 0.000 1.930 449 A HA -0.142 4.181 4.320 0.004 0.000 0.217 449 A C 2.191 179.830 177.584 0.092 0.000 1.175 449 A CA 2.092 54.248 52.037 0.197 0.000 0.627 449 A CB -1.254 17.953 19.000 0.344 0.000 0.815 449 A HN 0.525 nan 8.150 nan 0.000 0.443 450 T N -0.191 114.420 114.554 0.095 0.000 2.737 450 T HA -0.116 4.236 4.350 0.004 0.000 0.265 450 T C 1.104 175.807 174.700 0.005 0.000 1.038 450 T CA 1.314 63.455 62.100 0.068 0.000 1.144 450 T CB -0.423 68.484 68.868 0.065 0.000 0.866 450 T HN 0.656 nan 8.240 nan 0.000 0.434 451 N N 1.082 119.756 118.700 -0.044 0.000 2.714 451 N HA -0.226 4.516 4.740 0.004 0.000 0.252 451 N C -0.231 175.251 175.510 -0.047 0.000 1.014 451 N CA 0.714 53.714 53.050 -0.083 0.000 0.735 451 N CB -1.521 36.872 38.487 -0.157 0.000 0.924 451 N HN 0.545 nan 8.380 nan 0.000 0.540 452 K N -2.238 118.147 120.400 -0.025 0.000 3.020 452 K HA -0.241 4.082 4.320 0.004 0.000 0.266 452 K C 1.061 177.644 176.600 -0.029 0.000 1.067 452 K CA 1.117 57.390 56.287 -0.023 0.000 0.780 452 K CB -1.621 30.863 32.500 -0.027 0.000 1.220 452 K HN 0.942 nan 8.250 nan 0.000 0.483 453 G N 0.268 109.057 108.800 -0.018 0.000 2.253 453 G HA2 -0.312 3.651 3.960 0.004 0.000 0.209 453 G HA3 -0.312 3.651 3.960 0.004 0.000 0.209 453 G C -0.127 174.756 174.900 -0.028 0.000 0.997 453 G CA 0.074 45.161 45.100 -0.022 0.000 0.640 453 G HN 0.463 nan 8.290 nan 0.000 0.496 454 N N 1.304 119.977 118.700 -0.045 0.000 3.034 454 N HA 0.428 5.170 4.740 0.004 0.000 0.265 454 N C 0.208 175.688 175.510 -0.049 0.000 1.166 454 N CA -0.731 52.275 53.050 -0.073 0.000 1.081 454 N CB -0.100 38.340 38.487 -0.078 0.000 1.378 454 N HN 0.114 nan 8.380 nan 0.000 0.520 455 L N 2.386 123.611 121.223 0.002 0.000 2.559 455 L HA 0.023 4.365 4.340 0.004 0.000 0.282 455 L C 0.653 177.653 176.870 0.217 0.000 1.232 455 L CA 1.099 56.023 54.840 0.141 0.000 0.885 455 L CB 0.149 42.399 42.059 0.318 0.000 1.131 455 L HN 0.408 nan 8.230 nan 0.000 0.498 456 R N 1.564 122.187 120.500 0.205 0.000 2.561 456 R HA 0.449 4.791 4.340 0.004 0.000 0.297 456 R C -0.564 175.890 176.300 0.257 0.000 0.969 456 R CA -0.692 55.541 56.100 0.221 0.000 0.879 456 R CB 1.690 31.965 30.300 -0.042 0.000 1.178 456 R HN 0.571 nan 8.270 nan 0.000 0.445 457 S N 1.427 117.273 115.700 0.243 0.000 2.549 457 S HA 0.477 4.950 4.470 0.004 0.000 0.283 457 S C -0.245 174.395 174.600 0.066 0.000 1.320 457 S CA -0.230 58.013 58.200 0.072 0.000 1.058 457 S CB 1.223 64.422 63.200 -0.002 0.000 0.882 457 S HN 0.700 nan 8.310 nan 0.000 0.498 458 A N 2.532 125.341 122.820 -0.019 0.000 2.612 458 A HA 0.828 5.151 4.320 0.004 0.000 0.293 458 A C -1.279 176.244 177.584 -0.102 0.000 1.075 458 A CA -0.670 51.271 52.037 -0.160 0.000 0.680 458 A CB 1.198 20.042 19.000 -0.260 0.000 1.279 458 A HN 0.814 nan 8.150 nan 0.000 0.411 459 I N 0.374 120.868 120.570 -0.127 0.000 2.722 459 I HA 0.649 4.822 4.170 0.004 0.000 0.295 459 I C -1.196 174.963 176.117 0.070 0.000 1.161 459 I CA -0.078 61.284 61.300 0.102 0.000 1.032 459 I CB 2.401 40.444 38.000 0.072 0.000 1.244 459 I HN 0.604 nan 8.210 nan 0.000 0.421 460 T N 7.818 122.473 114.554 0.169 0.000 2.792 460 T HA 0.587 4.939 4.350 0.004 0.000 0.280 460 T C -0.441 174.064 174.700 -0.325 0.000 0.990 460 T CA -0.263 61.805 62.100 -0.054 0.000 0.960 460 T CB 1.077 69.936 68.868 -0.014 0.000 0.939 460 T HN 0.312 nan 8.240 nan 0.000 0.439 461 I N 4.025 124.305 120.570 -0.482 0.000 2.390 461 I HA 0.399 4.571 4.170 0.004 0.000 0.283 461 I C -0.534 175.251 176.117 -0.554 0.000 1.016 461 I CA -0.695 60.327 61.300 -0.463 0.000 1.151 461 I CB 0.695 38.407 38.000 -0.481 0.000 1.293 461 I HN 0.456 nan 8.210 nan 0.000 0.458 462 F N 6.483 126.349 119.950 -0.141 0.000 2.375 462 F HA 0.402 4.931 4.527 0.004 0.000 0.313 462 F C -1.814 173.854 175.800 -0.219 0.000 1.176 462 F CA -2.282 55.563 58.000 -0.258 0.000 1.142 462 F CB -0.205 38.680 39.000 -0.192 0.000 1.275 462 F HN 0.231 nan 8.300 nan 0.000 0.544 463 P HA -0.048 nan 4.420 nan 0.000 0.264 463 P C -0.903 176.333 177.300 -0.107 0.000 1.179 463 P CA 0.001 62.926 63.100 -0.292 0.000 0.763 463 P CB 0.188 31.501 31.700 -0.646 0.000 0.806 464 Q N 3.116 122.819 119.800 -0.160 0.000 2.443 464 Q HA 0.146 4.488 4.340 0.004 0.000 0.232 464 Q C 0.200 176.072 176.000 -0.213 0.000 1.026 464 Q CA -0.616 54.905 55.803 -0.470 0.000 0.924 464 Q CB 0.728 28.885 28.738 -0.969 0.000 1.256 464 Q HN 0.346 nan 8.270 nan 0.000 0.519 465 R N 0.313 120.684 120.500 -0.214 0.000 2.643 465 R HA 0.042 4.384 4.340 0.004 0.000 0.270 465 R C 0.139 176.381 176.300 -0.098 0.000 1.061 465 R CA 0.932 56.985 56.100 -0.079 0.000 1.107 465 R CB 0.592 30.845 30.300 -0.080 0.000 0.999 465 R HN 0.973 nan 8.270 nan 0.000 0.460 466 T N -0.800 113.738 114.554 -0.026 0.000 3.479 466 T HA 0.012 4.365 4.350 0.004 0.000 0.197 466 T C 0.898 175.583 174.700 -0.025 0.000 0.912 466 T CA 0.229 62.301 62.100 -0.047 0.000 1.281 466 T CB -0.331 68.507 68.868 -0.050 0.000 1.588 466 T HN 0.711 nan 8.240 nan 0.000 0.389 467 D N 0.979 121.389 120.400 0.016 0.000 2.349 467 D HA 0.286 4.928 4.640 0.004 0.000 0.214 467 D C 1.601 177.939 176.300 0.063 0.000 1.063 467 D CA 0.624 54.646 54.000 0.036 0.000 0.847 467 D CB -0.436 40.396 40.800 0.052 0.000 0.933 467 D HN 0.984 nan 8.370 nan 0.000 0.513 468 G N 0.849 109.691 108.800 0.070 0.000 2.184 468 G HA2 -0.366 3.596 3.960 0.004 0.000 0.264 468 G HA3 -0.366 3.596 3.960 0.004 0.000 0.264 468 G C 0.944 175.880 174.900 0.060 0.000 0.975 468 G CA 0.540 45.670 45.100 0.050 0.000 0.642 468 G HN 0.481 nan 8.290 nan 0.000 0.536 469 K N -0.757 119.715 120.400 0.121 0.000 2.374 469 K HA 0.288 4.611 4.320 0.004 0.000 0.202 469 K C 0.632 177.116 176.600 -0.193 0.000 1.040 469 K CA 0.184 56.475 56.287 0.007 0.000 1.085 469 K CB 0.445 32.959 32.500 0.024 0.000 0.873 469 K HN 0.478 nan 8.250 nan 0.000 0.539 470 H N 0.161 119.241 119.070 0.016 0.000 2.575 470 H HA 0.178 4.736 4.556 0.004 0.000 0.256 470 H C -0.980 174.364 175.328 0.027 0.000 1.162 470 H CA -0.862 55.192 56.048 0.010 0.000 0.969 470 H CB 0.188 29.972 29.762 0.037 0.000 1.796 470 H HN 0.006 nan 8.280 nan 0.000 0.607 471 D N 0.356 120.813 120.400 0.095 0.000 2.423 471 D HA 0.002 4.644 4.640 0.004 0.000 0.238 471 D C -0.052 176.292 176.300 0.073 0.000 1.142 471 D CA 0.531 54.610 54.000 0.133 0.000 0.884 471 D CB 0.550 41.397 40.800 0.079 0.000 1.199 471 D HN 0.082 nan 8.370 nan 0.000 0.438 472 F N 1.723 121.696 119.950 0.038 0.000 2.404 472 F HA 0.434 4.964 4.527 0.004 0.000 0.339 472 F C 0.867 176.683 175.800 0.027 0.000 1.105 472 F CA -0.320 57.684 58.000 0.007 0.000 1.087 472 F CB 0.927 39.934 39.000 0.012 0.000 1.143 472 F HN -0.141 nan 8.300 nan 0.000 0.491 473 R N 1.685 122.270 120.500 0.141 0.000 2.626 473 R HA 0.539 4.882 4.340 0.004 0.000 0.274 473 R C -1.760 174.663 176.300 0.206 0.000 1.031 473 R CA -0.950 55.248 56.100 0.164 0.000 0.898 473 R CB 2.101 32.487 30.300 0.144 0.000 1.222 473 R HN 0.368 nan 8.270 nan 0.000 0.455 474 V N 3.023 123.048 119.914 0.184 0.000 2.347 474 V HA 0.175 4.298 4.120 0.004 0.000 0.280 474 V C 0.310 176.576 176.094 0.286 0.000 1.021 474 V CA -0.444 61.966 62.300 0.184 0.000 0.847 474 V CB 1.298 33.176 31.823 0.091 0.000 0.990 474 V HN 0.731 nan 8.190 nan 0.000 0.444 475 W N 2.372 123.704 121.300 0.052 0.000 2.436 475 W HA 0.004 4.666 4.660 0.004 0.000 0.284 475 W C 1.087 177.619 176.519 0.022 0.000 1.225 475 W CA -0.213 57.236 57.345 0.174 0.000 1.271 475 W CB -0.661 29.042 29.460 0.404 0.000 1.114 475 W HN 0.528 nan 8.180 nan 0.000 0.559 476 N N 0.098 118.803 118.700 0.008 0.000 2.441 476 N HA -0.006 4.737 4.740 0.004 0.000 0.251 476 N C 1.338 176.678 175.510 -0.285 0.000 1.242 476 N CA 0.940 53.686 53.050 -0.507 0.000 0.898 476 N CB 0.634 38.926 38.487 -0.325 0.000 1.100 476 N HN -0.084 nan 8.380 nan 0.000 0.443 477 S N 0.621 116.129 115.700 -0.321 0.000 2.425 477 S HA -0.008 4.465 4.470 0.004 0.000 0.225 477 S C 0.264 174.761 174.600 -0.172 0.000 1.024 477 S CA 0.546 58.650 58.200 -0.161 0.000 0.951 477 S CB 0.086 63.240 63.200 -0.076 0.000 0.796 477 S HN 0.648 nan 8.310 nan 0.000 0.498 478 Q N -0.409 119.266 119.800 -0.210 0.000 2.359 478 Q HA 0.502 4.844 4.340 0.004 0.000 0.274 478 Q C 0.165 176.008 176.000 -0.261 0.000 1.074 478 Q CA -0.467 55.205 55.803 -0.218 0.000 0.810 478 Q CB 2.134 30.785 28.738 -0.145 0.000 1.342 478 Q HN 0.125 nan 8.270 nan 0.000 0.427 479 L N 1.075 122.140 121.223 -0.263 0.000 2.079 479 L HA -0.054 4.288 4.340 0.004 0.000 0.210 479 L C 0.580 177.276 176.870 -0.290 0.000 1.081 479 L CA 1.408 56.105 54.840 -0.238 0.000 0.752 479 L CB -0.123 41.792 42.059 -0.241 0.000 0.896 479 L HN 0.507 nan 8.230 nan 0.000 0.433 480 I N -0.235 120.073 120.570 -0.437 0.000 2.418 480 I HA 0.390 4.563 4.170 0.004 0.000 0.287 480 I C -0.366 175.128 176.117 -1.037 0.000 1.008 480 I CA -0.422 60.461 61.300 -0.695 0.000 1.104 480 I CB 1.621 39.141 38.000 -0.800 0.000 1.264 480 I HN 0.095 nan 8.210 nan 0.000 0.438 481 R N 4.226 124.252 120.500 -0.791 0.000 2.690 481 R HA 0.445 4.787 4.340 0.004 0.000 0.269 481 R C -1.783 174.255 176.300 -0.437 0.000 1.037 481 R CA -1.045 54.709 56.100 -0.577 0.000 0.877 481 R CB 2.346 32.525 30.300 -0.202 0.000 1.255 481 R HN 0.382 nan 8.270 nan 0.000 0.467 482 Y N 0.353 120.690 120.300 0.062 0.000 2.310 482 Y HA 0.473 5.026 4.550 0.004 0.000 0.326 482 Y C 0.873 176.837 175.900 0.105 0.000 1.151 482 Y CA -0.619 57.565 58.100 0.140 0.000 1.195 482 Y CB 1.456 40.089 38.460 0.289 0.000 1.210 482 Y HN 0.648 nan 8.280 nan 0.000 0.483 483 A N 1.718 124.684 122.820 0.243 0.000 2.425 483 A HA 0.537 4.860 4.320 0.004 0.000 0.242 483 A C 0.475 177.950 177.584 -0.182 0.000 1.077 483 A CA 0.325 52.349 52.037 -0.022 0.000 0.781 483 A CB -0.250 18.737 19.000 -0.022 0.000 1.020 483 A HN 0.896 nan 8.150 nan 0.000 0.494 484 G N -0.134 108.450 108.800 -0.360 0.000 2.590 484 G HA2 0.590 4.552 3.960 0.004 0.000 0.310 484 G HA3 0.590 4.552 3.960 0.004 0.000 0.310 484 G C -1.362 173.290 174.900 -0.412 0.000 1.347 484 G CA -0.323 44.614 45.100 -0.272 0.000 0.963 484 G HN 0.550 nan 8.290 nan 0.000 0.494 485 Y N 0.678 120.997 120.300 0.032 0.000 2.391 485 Y HA 0.518 5.070 4.550 0.004 0.000 0.341 485 Y C 0.262 176.161 175.900 -0.002 0.000 0.965 485 Y CA -1.208 56.905 58.100 0.022 0.000 1.067 485 Y CB 2.634 41.106 38.460 0.021 0.000 1.199 485 Y HN 0.424 nan 8.280 nan 0.000 0.450 486 K N 3.276 123.762 120.400 0.143 0.000 2.276 486 K HA 0.248 4.570 4.320 0.004 0.000 0.285 486 K C -0.541 176.097 176.600 0.064 0.000 1.062 486 K CA -0.317 56.015 56.287 0.075 0.000 0.918 486 K CB 0.521 33.047 32.500 0.044 0.000 1.055 486 K HN 0.502 nan 8.250 nan 0.000 0.477 487 Q N 4.934 124.759 119.800 0.042 0.000 2.260 487 Q HA 0.201 4.544 4.340 0.004 0.000 0.242 487 Q C -1.666 174.340 176.000 0.009 0.000 0.932 487 Q CA -1.979 53.835 55.803 0.019 0.000 0.891 487 Q CB 0.770 29.512 28.738 0.008 0.000 1.222 487 Q HN 0.503 nan 8.270 nan 0.000 0.453 488 P HA -0.164 nan 4.420 nan 0.000 0.222 488 P C 0.445 177.744 177.300 -0.002 0.000 1.147 488 P CA 1.231 64.330 63.100 -0.002 0.000 0.790 488 P CB 0.232 31.927 31.700 -0.008 0.000 0.780 489 D N -1.063 119.335 120.400 -0.003 0.000 2.363 489 D HA 0.043 4.686 4.640 0.004 0.000 0.226 489 D C 1.505 177.805 176.300 0.001 0.000 1.020 489 D CA 0.760 54.758 54.000 -0.003 0.000 0.892 489 D CB -0.813 39.984 40.800 -0.005 0.000 0.900 489 D HN 0.279 nan 8.370 nan 0.000 0.531 490 G N -0.082 108.720 108.800 0.004 0.000 2.217 490 G HA2 -0.289 3.673 3.960 0.004 0.000 0.246 490 G HA3 -0.289 3.673 3.960 0.004 0.000 0.246 490 G C 0.481 175.386 174.900 0.008 0.000 0.990 490 G CA 0.418 45.522 45.100 0.007 0.000 0.627 490 G HN 0.849 nan 8.290 nan 0.000 0.522 491 S N -0.183 115.521 115.700 0.006 0.000 2.624 491 S HA 0.691 5.163 4.470 0.004 0.000 0.263 491 S C 0.017 174.623 174.600 0.011 0.000 1.287 491 S CA 0.689 58.893 58.200 0.005 0.000 0.990 491 S CB 1.861 65.062 63.200 0.002 0.000 0.950 491 S HN 0.666 nan 8.310 nan 0.000 0.561 492 T N 1.816 116.372 114.554 0.004 0.000 2.824 492 T HA 0.526 4.878 4.350 0.004 0.000 0.282 492 T C -0.920 173.784 174.700 0.008 0.000 0.993 492 T CA -0.537 61.569 62.100 0.010 0.000 0.967 492 T CB 1.147 70.005 68.868 -0.017 0.000 0.960 492 T HN 0.596 nan 8.240 nan 0.000 0.441 493 L N 3.436 124.701 121.223 0.071 0.000 2.295 493 L HA 0.762 5.105 4.340 0.004 0.000 0.285 493 L C 0.660 177.604 176.870 0.123 0.000 1.035 493 L CA 1.080 55.975 54.840 0.092 0.000 0.806 493 L CB 0.084 42.221 42.059 0.131 0.000 1.214 493 L HN 0.984 nan 8.230 nan 0.000 0.426 494 G N 3.982 112.773 108.800 -0.015 0.000 2.499 494 G HA2 -0.226 3.736 3.960 0.004 0.000 0.232 494 G HA3 -0.226 3.736 3.960 0.004 0.000 0.232 494 G C -0.731 173.934 174.900 -0.392 0.000 1.251 494 G CA 0.012 45.063 45.100 -0.081 0.000 0.917 494 G HN 0.840 nan 8.290 nan 0.000 0.580 495 D N 1.691 121.977 120.400 -0.191 0.000 2.380 495 D HA 0.521 5.164 4.640 0.004 0.000 0.230 495 D C -0.862 175.381 176.300 -0.096 0.000 1.154 495 D CA -1.867 52.003 54.000 -0.215 0.000 0.859 495 D CB 1.271 42.250 40.800 0.298 0.000 1.045 495 D HN -0.011 nan 8.370 nan 0.000 0.495 496 P HA -0.161 nan 4.420 nan 0.000 0.217 496 P C 1.000 178.310 177.300 0.015 0.000 1.148 496 P CA 1.277 64.349 63.100 -0.048 0.000 0.828 496 P CB 0.244 31.916 31.700 -0.047 0.000 0.783 497 A N -0.445 122.411 122.820 0.060 0.000 2.024 497 A HA -0.175 4.148 4.320 0.004 0.000 0.220 497 A C 1.706 179.350 177.584 0.100 0.000 1.164 497 A CA 1.603 53.699 52.037 0.099 0.000 0.643 497 A CB -0.972 18.120 19.000 0.153 0.000 0.806 497 A HN 0.193 nan 8.150 nan 0.000 0.451 498 N N -0.388 118.367 118.700 0.091 0.000 2.238 498 N HA 0.134 4.876 4.740 0.004 0.000 0.222 498 N C 1.171 176.706 175.510 0.041 0.000 1.133 498 N CA 0.307 53.416 53.050 0.099 0.000 0.854 498 N CB 0.538 39.102 38.487 0.128 0.000 1.041 498 N HN 0.219 nan 8.380 nan 0.000 0.510 499 V N 1.278 121.191 119.914 -0.001 0.000 2.252 499 V HA -0.295 3.828 4.120 0.004 0.000 0.249 499 V C 2.643 178.704 176.094 -0.055 0.000 1.056 499 V CA 1.899 64.175 62.300 -0.041 0.000 1.022 499 V CB -0.448 31.364 31.823 -0.017 0.000 0.641 499 V HN 0.386 nan 8.190 nan 0.000 0.445 500 Q N -1.116 118.654 119.800 -0.051 0.000 2.124 500 Q HA -0.242 4.100 4.340 0.004 0.000 0.202 500 Q C 2.160 178.014 176.000 -0.244 0.000 0.977 500 Q CA 2.131 57.852 55.803 -0.137 0.000 0.850 500 Q CB -0.183 28.471 28.738 -0.140 0.000 0.901 500 Q HN 0.646 nan 8.270 nan 0.000 0.429 501 F N 0.770 120.523 119.950 -0.328 0.000 2.186 501 F HA -0.118 4.411 4.527 0.004 0.000 0.299 501 F C 2.061 177.741 175.800 -0.201 0.000 1.090 501 F CA 1.759 59.545 58.000 -0.356 0.000 1.307 501 F CB -0.434 38.435 39.000 -0.218 0.000 1.019 501 F HN -0.017 nan 8.300 nan 0.000 0.489 502 T N 0.186 114.619 114.554 -0.202 0.000 2.788 502 T HA -0.192 4.160 4.350 0.004 0.000 0.268 502 T C 1.705 176.312 174.700 -0.156 0.000 1.044 502 T CA 1.795 63.767 62.100 -0.212 0.000 1.139 502 T CB -0.310 68.447 68.868 -0.184 0.000 0.867 502 T HN 0.410 nan 8.240 nan 0.000 0.454 503 E N 0.566 120.673 120.200 -0.153 0.000 2.072 503 E HA -0.023 4.329 4.350 0.004 0.000 0.191 503 E C 2.164 178.675 176.600 -0.148 0.000 0.985 503 E CA 0.814 57.154 56.400 -0.100 0.000 0.801 503 E CB -0.230 29.414 29.700 -0.094 0.000 0.750 503 E HN 0.477 nan 8.360 nan 0.000 0.452 504 I N 0.746 121.156 120.570 -0.266 0.000 2.286 504 I HA -0.309 3.863 4.170 0.004 0.000 0.248 504 I C 2.363 178.337 176.117 -0.239 0.000 1.115 504 I CA 0.623 61.783 61.300 -0.234 0.000 1.392 504 I CB -0.305 37.543 38.000 -0.253 0.000 1.065 504 I HN 0.262 nan 8.210 nan 0.000 0.418 505 C N 0.794 119.860 119.300 -0.391 0.000 2.429 505 C HA -0.128 4.334 4.460 0.004 0.000 0.277 505 C C 2.740 177.750 174.990 0.033 0.000 1.262 505 C CA 0.586 59.439 59.018 -0.275 0.000 1.733 505 C CB -0.768 26.692 27.740 -0.465 0.000 2.010 505 C HN 0.425 nan 8.230 nan 0.000 0.483 506 I N 0.463 121.095 120.570 0.104 0.000 2.179 506 I HA -0.271 3.902 4.170 0.004 0.000 0.242 506 I C 2.770 178.899 176.117 0.021 0.000 1.088 506 I CA 1.679 63.056 61.300 0.127 0.000 1.357 506 I CB -0.710 37.354 38.000 0.107 0.000 1.051 506 I HN 0.453 nan 8.210 nan 0.000 0.409 507 Q N 0.656 120.437 119.800 -0.031 0.000 2.135 507 Q HA -0.257 4.085 4.340 0.004 0.000 0.204 507 Q C 1.961 177.917 176.000 -0.072 0.000 0.981 507 Q CA 1.419 57.182 55.803 -0.066 0.000 0.856 507 Q CB 0.069 28.747 28.738 -0.099 0.000 0.902 507 Q HN 0.449 nan 8.270 nan 0.000 0.425 508 Q N -1.209 118.553 119.800 -0.063 0.000 2.482 508 Q HA 0.048 4.390 4.340 0.004 0.000 0.209 508 Q C 1.008 176.982 176.000 -0.043 0.000 0.961 508 Q CA 1.048 56.814 55.803 -0.061 0.000 0.945 508 Q CB 0.865 29.561 28.738 -0.070 0.000 1.012 508 Q HN 0.638 nan 8.270 nan 0.000 0.515 509 G N -0.510 108.285 108.800 -0.009 0.000 2.205 509 G HA2 -0.199 3.763 3.960 0.004 0.000 0.180 509 G HA3 -0.199 3.763 3.960 0.004 0.000 0.180 509 G C -0.495 174.444 174.900 0.065 0.000 1.004 509 G CA -0.318 44.781 45.100 -0.001 0.000 0.670 509 G HN 0.275 nan 8.290 nan 0.000 0.496 510 W N 3.449 124.689 121.300 -0.101 0.000 2.210 510 W HA 0.625 5.287 4.660 0.004 0.000 0.330 510 W C -0.023 176.471 176.519 -0.042 0.000 1.334 510 W CA -0.617 56.682 57.345 -0.076 0.000 1.227 510 W CB 0.749 30.161 29.460 -0.080 0.000 1.178 510 W HN -0.103 nan 8.180 nan 0.000 0.560 511 K N 6.341 126.407 120.400 -0.556 0.000 2.257 511 K HA 0.405 4.727 4.320 0.004 0.000 0.270 511 K C -0.199 175.746 176.600 -1.091 0.000 1.098 511 K CA -0.371 55.570 56.287 -0.577 0.000 0.943 511 K CB 0.407 32.710 32.500 -0.329 0.000 1.316 511 K HN 0.475 nan 8.250 nan 0.000 0.447 512 A N 5.182 127.404 122.820 -0.997 0.000 2.451 512 A HA 0.231 4.554 4.320 0.004 0.000 0.266 512 A C -0.973 176.285 177.584 -0.543 0.000 1.119 512 A CA -0.888 50.512 52.037 -1.062 0.000 0.786 512 A CB 0.087 18.874 19.000 -0.354 0.000 1.061 512 A HN 0.409 nan 8.150 nan 0.000 0.503 513 P HA -0.101 nan 4.420 nan 0.000 0.230 513 P C -0.094 177.090 177.300 -0.194 0.000 1.158 513 P CA 0.127 63.113 63.100 -0.191 0.000 0.769 513 P CB -0.025 31.651 31.700 -0.040 0.000 0.807 514 R N -0.479 119.840 120.500 -0.303 0.000 3.205 514 R HA -0.106 4.236 4.340 0.004 0.000 0.249 514 R C 0.771 176.901 176.300 -0.284 0.000 0.937 514 R CA 0.261 55.938 56.100 -0.704 0.000 0.641 514 R CB -2.329 27.542 30.300 -0.714 0.000 1.114 514 R HN 0.378 nan 8.270 nan 0.000 0.451 515 G N -0.558 108.260 108.800 0.030 0.000 2.887 515 G HA2 0.398 4.360 3.960 0.004 0.000 0.277 515 G HA3 0.398 4.360 3.960 0.004 0.000 0.277 515 G C 0.186 175.182 174.900 0.160 0.000 1.346 515 G CA -0.602 44.553 45.100 0.092 0.000 1.058 515 G HN 0.238 nan 8.290 nan 0.000 0.535 516 R N -1.582 118.957 120.500 0.065 0.000 2.210 516 R HA 0.219 4.561 4.340 0.004 0.000 0.203 516 R C -0.233 175.782 176.300 -0.474 0.000 1.010 516 R CA 0.446 56.453 56.100 -0.155 0.000 1.008 516 R CB 0.004 30.161 30.300 -0.239 0.000 0.923 516 R HN 0.347 nan 8.270 nan 0.000 0.469 517 F N 1.216 121.215 119.950 0.082 0.000 2.627 517 F HA 0.278 4.807 4.527 0.004 0.000 0.344 517 F C -1.172 174.768 175.800 0.233 0.000 1.505 517 F CA -1.136 56.738 58.000 -0.211 0.000 1.111 517 F CB 0.967 39.603 39.000 -0.606 0.000 1.585 517 F HN -0.222 nan 8.300 nan 0.000 0.582 518 D N 1.631 122.357 120.400 0.544 0.000 2.280 518 D HA 0.234 4.876 4.640 0.004 0.000 0.243 518 D C 0.133 176.766 176.300 0.554 0.000 1.129 518 D CA -0.122 54.209 54.000 0.551 0.000 0.848 518 D CB 2.474 43.628 40.800 0.590 0.000 1.107 518 D HN -0.038 nan 8.370 nan 0.000 0.471 519 V N 3.572 123.731 119.914 0.409 0.000 2.485 519 V HA -0.007 4.116 4.120 0.004 0.000 0.287 519 V C 1.002 177.132 176.094 0.060 0.000 1.022 519 V CA -0.301 62.083 62.300 0.140 0.000 1.067 519 V CB -0.000 31.860 31.823 0.063 0.000 0.967 519 V HN 0.351 nan 8.190 nan 0.000 0.479 520 L N 8.642 129.800 121.223 -0.109 0.000 2.467 520 L HA 0.256 4.598 4.340 0.004 0.000 0.270 520 L C -1.587 175.077 176.870 -0.343 0.000 1.205 520 L CA -1.117 53.511 54.840 -0.354 0.000 0.828 520 L CB 0.469 42.433 42.059 -0.159 0.000 1.101 520 L HN 0.487 nan 8.230 nan 0.000 0.479 521 P HA 0.195 nan 4.420 nan 0.000 0.276 521 P C -0.948 176.283 177.300 -0.116 0.000 1.252 521 P CA -0.534 62.357 63.100 -0.347 0.000 0.802 521 P CB 0.949 32.298 31.700 -0.585 0.000 1.035 522 L N 1.106 122.343 121.223 0.022 0.000 2.350 522 L HA 0.312 4.655 4.340 0.004 0.000 0.275 522 L C 0.396 177.345 176.870 0.132 0.000 1.099 522 L CA -0.749 54.164 54.840 0.121 0.000 0.808 522 L CB 0.534 42.710 42.059 0.196 0.000 1.149 522 L HN 0.254 nan 8.230 nan 0.000 0.442 523 L N 5.004 126.335 121.223 0.179 0.000 2.345 523 L HA 0.496 4.838 4.340 0.004 0.000 0.274 523 L C -0.916 175.957 176.870 0.006 0.000 0.999 523 L CA -0.007 54.867 54.840 0.056 0.000 0.849 523 L CB 1.050 43.183 42.059 0.124 0.000 1.220 523 L HN 0.351 nan 8.230 nan 0.000 0.422 524 L N 4.323 125.531 121.223 -0.024 0.000 2.322 524 L HA 0.593 4.935 4.340 0.004 0.000 0.281 524 L C -0.311 176.441 176.870 -0.197 0.000 1.014 524 L CA -0.567 54.239 54.840 -0.057 0.000 0.815 524 L CB 1.774 43.836 42.059 0.005 0.000 1.247 524 L HN 0.595 nan 8.230 nan 0.000 0.421 525 Q N 2.881 122.558 119.800 -0.206 0.000 2.333 525 Q HA 0.731 5.073 4.340 0.004 0.000 0.265 525 Q C -1.345 174.468 176.000 -0.311 0.000 0.989 525 Q CA -0.579 55.065 55.803 -0.266 0.000 0.842 525 Q CB 2.028 30.680 28.738 -0.144 0.000 1.262 525 Q HN 0.788 nan 8.270 nan 0.000 0.451 526 A N 4.166 126.736 122.820 -0.416 0.000 2.330 526 A HA 0.375 4.698 4.320 0.004 0.000 0.327 526 A C 0.144 177.190 177.584 -0.898 0.000 1.155 526 A CA -0.433 51.103 52.037 -0.836 0.000 0.803 526 A CB 0.811 19.553 19.000 -0.430 0.000 1.208 526 A HN 1.121 nan 8.150 nan 0.000 0.477 527 N N 0.784 118.531 118.700 -1.588 0.000 2.696 527 N HA -0.264 4.479 4.740 0.004 0.000 0.249 527 N C 1.023 176.372 175.510 -0.269 0.000 1.090 527 N CA 1.452 54.145 53.050 -0.595 0.000 0.716 527 N CB -0.642 37.715 38.487 -0.217 0.000 1.020 527 N HN 2.215 nan 8.380 nan 0.000 0.548 528 G N -1.304 107.324 108.800 -0.285 0.000 2.184 528 G HA2 -0.322 3.641 3.960 0.004 0.000 0.264 528 G HA3 -0.322 3.641 3.960 0.004 0.000 0.264 528 G C 0.170 175.008 174.900 -0.103 0.000 0.975 528 G CA 0.566 45.564 45.100 -0.170 0.000 0.642 528 G HN 0.592 nan 8.290 nan 0.000 0.536 529 N N 1.155 119.759 118.700 -0.160 0.000 2.381 529 N HA 0.305 5.047 4.740 0.004 0.000 0.254 529 N C -0.115 175.307 175.510 -0.147 0.000 1.264 529 N CA -0.325 52.665 53.050 -0.100 0.000 0.942 529 N CB 0.335 38.759 38.487 -0.106 0.000 1.190 529 N HN 0.160 nan 8.380 nan 0.000 0.495 530 D N 1.358 121.705 120.400 -0.087 0.000 2.472 530 D HA 0.096 4.738 4.640 0.004 0.000 0.237 530 D C -1.790 174.277 176.300 -0.388 0.000 1.141 530 D CA -0.418 53.440 54.000 -0.237 0.000 0.875 530 D CB 0.119 40.924 40.800 0.009 0.000 1.192 530 D HN 0.285 nan 8.370 nan 0.000 0.450 531 P HA 0.127 nan 4.420 nan 0.000 0.274 531 P C -0.683 176.384 177.300 -0.388 0.000 1.237 531 P CA -0.241 62.454 63.100 -0.675 0.000 0.793 531 P CB 1.135 32.006 31.700 -1.381 0.000 0.977 532 E N 0.538 120.564 120.200 -0.290 0.000 2.312 532 E HA 0.488 4.841 4.350 0.004 0.000 0.267 532 E C -0.567 175.785 176.600 -0.414 0.000 0.894 532 E CA -1.002 55.207 56.400 -0.319 0.000 0.773 532 E CB 1.692 31.216 29.700 -0.294 0.000 1.241 532 E HN 0.333 nan 8.360 nan 0.000 0.432 533 L N 1.898 122.780 121.223 -0.568 0.000 2.375 533 L HA 0.530 4.873 4.340 0.004 0.000 0.271 533 L C -0.863 175.430 176.870 -0.962 0.000 1.107 533 L CA -0.322 54.215 54.840 -0.506 0.000 0.806 533 L CB 0.346 42.220 42.059 -0.308 0.000 1.146 533 L HN 0.480 nan 8.230 nan 0.000 0.447 534 F N 0.269 120.045 119.950 -0.290 0.000 2.628 534 F HA 0.287 4.816 4.527 0.004 0.000 0.309 534 F C -0.301 175.337 175.800 -0.271 0.000 1.108 534 F CA -0.646 57.068 58.000 -0.477 0.000 0.971 534 F CB 1.739 40.218 39.000 -0.868 0.000 1.279 534 F HN 0.329 nan 8.300 nan 0.000 0.441 535 Q N 3.856 123.630 119.800 -0.043 0.000 2.314 535 Q HA 0.532 4.874 4.340 0.004 0.000 0.259 535 Q C -0.790 175.360 176.000 0.250 0.000 0.951 535 Q CA -0.560 55.302 55.803 0.098 0.000 0.909 535 Q CB 1.223 30.034 28.738 0.121 0.000 1.236 535 Q HN 0.724 nan 8.270 nan 0.000 0.444 536 I N 6.586 127.318 120.570 0.270 0.000 2.598 536 I HA 0.078 4.251 4.170 0.004 0.000 0.284 536 I C -1.925 174.315 176.117 0.205 0.000 1.140 536 I CA -1.792 59.684 61.300 0.293 0.000 1.420 536 I CB 0.535 38.613 38.000 0.129 0.000 1.387 536 I HN 0.461 nan 8.210 nan 0.000 0.553 537 P HA -0.022 nan 4.420 nan 0.000 0.258 537 P C -1.988 175.370 177.300 0.098 0.000 1.172 537 P CA -0.622 62.564 63.100 0.144 0.000 0.762 537 P CB 0.103 31.871 31.700 0.112 0.000 0.764 538 P HA -0.236 nan 4.420 nan 0.000 0.216 538 P C 1.386 178.723 177.300 0.063 0.000 1.153 538 P CA 1.417 64.567 63.100 0.083 0.000 0.858 538 P CB -0.231 31.522 31.700 0.088 0.000 0.789 539 E N -0.564 119.670 120.200 0.056 0.000 2.401 539 E HA -0.148 4.205 4.350 0.004 0.000 0.199 539 E C 1.346 177.965 176.600 0.032 0.000 1.023 539 E CA 1.054 57.478 56.400 0.041 0.000 0.859 539 E CB -0.870 28.851 29.700 0.036 0.000 0.780 539 E HN 0.234 nan 8.360 nan 0.000 0.523 540 L N 0.811 122.054 121.223 0.034 0.000 2.529 540 L HA 0.106 4.448 4.340 0.004 0.000 0.223 540 L C 0.527 177.411 176.870 0.025 0.000 1.113 540 L CA 0.297 55.151 54.840 0.023 0.000 0.861 540 L CB 0.616 42.680 42.059 0.009 0.000 1.012 540 L HN -0.120 nan 8.230 nan 0.000 0.461 541 V N 1.665 121.598 119.914 0.031 0.000 2.339 541 V HA 0.173 4.295 4.120 0.004 0.000 0.261 541 V C 0.048 176.169 176.094 0.045 0.000 1.058 541 V CA -0.726 61.592 62.300 0.030 0.000 0.897 541 V CB 0.968 32.806 31.823 0.026 0.000 1.052 541 V HN -0.018 nan 8.190 nan 0.000 0.480 542 L N 5.876 127.129 121.223 0.050 0.000 2.367 542 L HA 0.462 4.804 4.340 0.004 0.000 0.275 542 L C 0.142 177.045 176.870 0.055 0.000 1.129 542 L CA 0.719 55.581 54.840 0.037 0.000 0.839 542 L CB 0.511 42.586 42.059 0.028 0.000 1.133 542 L HN 0.677 nan 8.230 nan 0.000 0.453 543 E N 2.959 123.169 120.200 0.017 0.000 2.369 543 E HA 0.626 4.979 4.350 0.004 0.000 0.270 543 E C -1.578 174.970 176.600 -0.088 0.000 0.909 543 E CA -0.947 55.465 56.400 0.020 0.000 0.775 543 E CB 2.523 32.270 29.700 0.078 0.000 1.270 543 E HN 0.350 nan 8.360 nan 0.000 0.445 544 V N 2.653 122.492 119.914 -0.126 0.000 2.483 544 V HA 0.343 4.465 4.120 0.004 0.000 0.297 544 V C -2.494 173.568 176.094 -0.054 0.000 1.027 544 V CA -2.045 60.131 62.300 -0.206 0.000 0.855 544 V CB 1.478 32.952 31.823 -0.582 0.000 0.995 544 V HN 0.533 nan 8.190 nan 0.000 0.424 545 P HA 0.316 nan 4.420 nan 0.000 0.276 545 P C -0.736 176.603 177.300 0.065 0.000 1.230 545 P CA -0.260 62.843 63.100 0.005 0.000 0.776 545 P CB 0.526 32.228 31.700 0.004 0.000 0.888 546 I N 4.319 124.970 120.570 0.134 0.000 2.342 546 I HA 0.385 4.557 4.170 0.004 0.000 0.291 546 I C 0.979 177.252 176.117 0.259 0.000 1.010 546 I CA -0.299 61.128 61.300 0.212 0.000 1.308 546 I CB 0.247 38.450 38.000 0.339 0.000 1.400 546 I HN 0.464 nan 8.210 nan 0.000 0.488 547 R N 4.939 125.540 120.500 0.167 0.000 2.774 547 R HA 0.476 4.818 4.340 0.004 0.000 0.272 547 R C -1.270 175.030 176.300 0.000 0.000 1.000 547 R CA -0.708 55.504 56.100 0.186 0.000 0.906 547 R CB 2.143 32.556 30.300 0.189 0.000 1.227 547 R HN 0.597 nan 8.270 nan 0.000 0.468 548 H N 2.735 121.681 119.070 -0.207 0.000 2.463 548 H HA 0.284 4.843 4.556 0.004 0.000 0.332 548 H C -1.657 173.392 175.328 -0.465 0.000 1.127 548 H CA -1.994 53.794 56.048 -0.433 0.000 1.238 548 H CB 2.278 31.743 29.762 -0.495 0.000 1.478 548 H HN 0.370 nan 8.280 nan 0.000 0.499 549 P HA -0.079 nan 4.420 nan 0.000 0.222 549 P C 0.176 177.227 177.300 -0.414 0.000 1.147 549 P CA 1.327 63.792 63.100 -1.059 0.000 0.790 549 P CB 0.674 31.527 31.700 -1.411 0.000 0.780 550 K N -2.600 117.703 120.400 -0.162 0.000 2.511 550 K HA 0.179 4.501 4.320 0.004 0.000 0.209 550 K C -0.014 176.521 176.600 -0.108 0.000 1.301 550 K CA -0.116 56.057 56.287 -0.190 0.000 0.967 550 K CB 0.452 32.766 32.500 -0.310 0.000 1.109 550 K HN -0.039 nan 8.250 nan 0.000 0.561 551 F N 2.452 122.299 119.950 -0.172 0.000 2.335 551 F HA 0.134 4.663 4.527 0.004 0.000 0.365 551 F C 1.147 176.675 175.800 -0.453 0.000 1.122 551 F CA -1.837 55.853 58.000 -0.517 0.000 1.151 551 F CB 0.821 39.159 39.000 -1.103 0.000 1.282 551 F HN 0.013 nan 8.300 nan 0.000 0.513 552 D N 3.562 123.934 120.400 -0.046 0.000 2.264 552 D HA -0.171 4.471 4.640 0.004 0.000 0.208 552 D C 1.863 178.185 176.300 0.036 0.000 0.966 552 D CA 1.069 55.082 54.000 0.022 0.000 0.864 552 D CB 0.015 40.874 40.800 0.098 0.000 0.933 552 D HN 0.608 nan 8.370 nan 0.000 0.499 553 W N -0.768 120.622 121.300 0.151 0.000 2.905 553 W HA 0.066 4.728 4.660 0.004 0.000 0.251 553 W C 1.057 177.622 176.519 0.077 0.000 1.305 553 W CA -0.568 56.821 57.345 0.072 0.000 1.465 553 W CB -1.178 28.275 29.460 -0.012 0.000 1.122 553 W HN -0.092 nan 8.180 nan 0.000 0.659 554 F N 3.913 123.562 119.950 -0.502 0.000 2.126 554 F HA -0.230 4.299 4.527 0.004 0.000 0.299 554 F C 2.697 178.492 175.800 -0.008 0.000 1.096 554 F CA 3.094 60.900 58.000 -0.323 0.000 1.255 554 F CB -0.299 38.485 39.000 -0.361 0.000 0.997 554 F HN -0.117 nan 8.300 nan 0.000 0.479 555 K N -0.472 120.067 120.400 0.231 0.000 2.211 555 K HA -0.196 4.127 4.320 0.004 0.000 0.204 555 K C 1.269 177.938 176.600 0.115 0.000 1.047 555 K CA 1.941 58.342 56.287 0.190 0.000 0.935 555 K CB -0.690 31.898 32.500 0.146 0.000 0.728 555 K HN 0.245 nan 8.250 nan 0.000 0.452 556 D N 1.172 121.639 120.400 0.112 0.000 2.371 556 D HA -0.046 4.596 4.640 0.004 0.000 0.221 556 D C 1.658 177.992 176.300 0.056 0.000 0.986 556 D CA 0.643 54.700 54.000 0.096 0.000 0.899 556 D CB 0.074 40.952 40.800 0.129 0.000 0.902 556 D HN 0.306 nan 8.370 nan 0.000 0.530 557 L N 0.057 121.277 121.223 -0.006 0.000 2.465 557 L HA 0.033 4.376 4.340 0.004 0.000 0.224 557 L C 1.519 178.394 176.870 0.009 0.000 1.145 557 L CA 0.425 55.228 54.840 -0.061 0.000 0.834 557 L CB -0.337 41.553 42.059 -0.281 0.000 0.944 557 L HN 0.062 nan 8.230 nan 0.000 0.451 558 G N 0.780 109.606 108.800 0.043 0.000 2.221 558 G HA2 -0.282 3.681 3.960 0.004 0.000 0.265 558 G HA3 -0.282 3.681 3.960 0.004 0.000 0.265 558 G C 0.043 174.989 174.900 0.078 0.000 1.041 558 G CA -0.020 45.129 45.100 0.082 0.000 0.807 558 G HN 0.252 nan 8.290 nan 0.000 0.502 559 L N -0.449 120.780 121.223 0.009 0.000 2.343 559 L HA 0.788 5.130 4.340 0.004 0.000 0.275 559 L C 0.612 177.385 176.870 -0.162 0.000 1.056 559 L CA -0.627 54.149 54.840 -0.105 0.000 0.804 559 L CB 1.661 43.663 42.059 -0.095 0.000 1.203 559 L HN 0.483 nan 8.230 nan 0.000 0.440 560 K N 1.359 121.499 120.400 -0.434 0.000 2.579 560 K HA 0.509 4.832 4.320 0.004 0.000 0.284 560 K C -2.045 174.545 176.600 -0.016 0.000 0.990 560 K CA -1.039 55.127 56.287 -0.202 0.000 0.880 560 K CB 2.436 34.758 32.500 -0.296 0.000 1.488 560 K HN 0.594 nan 8.250 nan 0.000 0.425 561 W N 2.197 123.485 121.300 -0.020 0.000 3.118 561 W HA 0.349 5.012 4.660 0.004 0.000 0.328 561 W C -1.293 175.332 176.519 0.178 0.000 1.239 561 W CA -0.869 56.542 57.345 0.110 0.000 1.176 561 W CB 1.668 31.073 29.460 -0.091 0.000 1.433 561 W HN 0.709 nan 8.180 nan 0.000 0.562 562 Y N 0.511 120.724 120.300 -0.145 0.000 2.326 562 Y HA 0.530 5.083 4.550 0.004 0.000 0.333 562 Y C 1.015 177.111 175.900 0.326 0.000 1.240 562 Y CA 0.178 58.272 58.100 -0.010 0.000 1.365 562 Y CB 0.273 38.596 38.460 -0.229 0.000 1.289 562 Y HN 0.433 nan 8.280 nan 0.000 0.548 563 G N 1.718 110.763 108.800 0.408 0.000 2.551 563 G HA2 -0.010 3.953 3.960 0.004 0.000 0.216 563 G HA3 -0.010 3.953 3.960 0.004 0.000 0.216 563 G C -0.234 175.036 174.900 0.617 0.000 1.137 563 G CA -0.027 45.375 45.100 0.503 0.000 0.798 563 G HN 0.537 nan 8.290 nan 0.000 0.536 564 L N 2.756 124.294 121.223 0.525 0.000 2.264 564 L HA 0.454 4.796 4.340 0.004 0.000 0.287 564 L C -2.259 174.787 176.870 0.294 0.000 1.039 564 L CA -2.687 52.362 54.840 0.348 0.000 0.829 564 L CB 1.448 43.624 42.059 0.195 0.000 1.211 564 L HN -0.163 nan 8.230 nan 0.000 0.427 565 P HA 0.332 nan 4.420 nan 0.000 0.287 565 P C -1.398 175.800 177.300 -0.170 0.000 1.307 565 P CA -0.336 62.612 63.100 -0.253 0.000 0.777 565 P CB 1.380 32.474 31.700 -1.009 0.000 0.883 566 A N 4.466 127.189 122.820 -0.161 0.000 2.522 566 A HA 0.383 4.705 4.320 0.004 0.000 0.285 566 A C -0.323 177.017 177.584 -0.406 0.000 1.198 566 A CA -0.647 51.222 52.037 -0.280 0.000 0.742 566 A CB 0.771 19.626 19.000 -0.242 0.000 1.176 566 A HN 0.293 nan 8.150 nan 0.000 0.444 567 V N 2.835 122.353 119.914 -0.662 0.000 2.529 567 V HA 0.218 4.340 4.120 0.004 0.000 0.292 567 V C 1.260 176.904 176.094 -0.749 0.000 1.028 567 V CA 1.365 63.222 62.300 -0.738 0.000 1.074 567 V CB 1.048 32.255 31.823 -1.026 0.000 0.958 567 V HN 1.117 nan 8.190 nan 0.000 0.481 568 S N 1.679 117.140 115.700 -0.398 0.000 2.780 568 S HA 0.072 4.544 4.470 0.004 0.000 0.248 568 S C 0.774 175.304 174.600 -0.117 0.000 1.036 568 S CA -0.070 57.984 58.200 -0.244 0.000 1.061 568 S CB -0.075 63.020 63.200 -0.174 0.000 1.037 568 S HN 0.813 nan 8.310 nan 0.000 0.584 569 N N 1.068 119.698 118.700 -0.117 0.000 2.187 569 N HA 0.298 5.041 4.740 0.004 0.000 0.212 569 N C 0.046 175.560 175.510 0.008 0.000 1.152 569 N CA -0.292 52.727 53.050 -0.052 0.000 0.872 569 N CB -0.247 38.200 38.487 -0.066 0.000 1.025 569 N HN 0.380 nan 8.380 nan 0.000 0.514 570 M N 0.475 120.099 119.600 0.039 0.000 2.368 570 M HA 0.351 4.834 4.480 0.004 0.000 0.311 570 M C -0.430 175.982 176.300 0.186 0.000 1.168 570 M CA -0.863 54.511 55.300 0.123 0.000 1.044 570 M CB 1.979 34.684 32.600 0.175 0.000 1.506 570 M HN 0.017 nan 8.290 nan 0.000 0.475 571 L N 2.417 123.742 121.223 0.171 0.000 2.296 571 L HA 0.509 4.851 4.340 0.004 0.000 0.286 571 L C -1.377 175.595 176.870 0.170 0.000 1.023 571 L CA -0.966 53.967 54.840 0.155 0.000 0.812 571 L CB 1.212 43.314 42.059 0.072 0.000 1.223 571 L HN 0.569 nan 8.230 nan 0.000 0.421 572 L N 5.181 126.510 121.223 0.178 0.000 2.255 572 L HA 0.418 4.760 4.340 0.004 0.000 0.289 572 L C -0.371 176.505 176.870 0.010 0.000 1.046 572 L CA 0.248 55.083 54.840 -0.008 0.000 0.816 572 L CB 1.130 43.208 42.059 0.031 0.000 1.197 572 L HN 0.699 nan 8.230 nan 0.000 0.427 573 E N 5.867 125.994 120.200 -0.121 0.000 2.134 573 E HA 0.480 4.833 4.350 0.004 0.000 0.278 573 E C -1.361 175.155 176.600 -0.139 0.000 0.959 573 E CA -0.461 55.886 56.400 -0.090 0.000 0.783 573 E CB 0.887 30.532 29.700 -0.092 0.000 1.095 573 E HN 0.732 nan 8.360 nan 0.000 0.399 574 I N 3.793 124.285 120.570 -0.131 0.000 2.468 574 I HA 0.288 4.460 4.170 0.004 0.000 0.285 574 I C 0.709 176.567 176.117 -0.431 0.000 1.039 574 I CA -0.656 60.443 61.300 -0.335 0.000 1.074 574 I CB 1.957 39.756 38.000 -0.335 0.000 1.228 574 I HN 0.890 nan 8.210 nan 0.000 0.436 575 G N 4.252 112.777 108.800 -0.459 0.000 2.361 575 G HA2 -0.148 3.814 3.960 0.004 0.000 0.294 575 G HA3 -0.148 3.814 3.960 0.004 0.000 0.294 575 G C 1.031 175.958 174.900 0.044 0.000 1.004 575 G CA 0.838 45.865 45.100 -0.122 0.000 0.870 575 G HN 1.518 nan 8.290 nan 0.000 0.510 576 G N -2.084 106.700 108.800 -0.028 0.000 2.241 576 G HA2 -0.230 3.733 3.960 0.004 0.000 0.244 576 G HA3 -0.230 3.733 3.960 0.004 0.000 0.244 576 G C 0.529 175.365 174.900 -0.107 0.000 0.998 576 G CA 0.441 45.530 45.100 -0.018 0.000 0.621 576 G HN 1.263 nan 8.290 nan 0.000 0.519 577 L N 0.750 121.852 121.223 -0.202 0.000 2.418 577 L HA 0.585 4.927 4.340 0.004 0.000 0.265 577 L C 0.343 176.988 176.870 -0.375 0.000 1.143 577 L CA -0.395 54.219 54.840 -0.377 0.000 0.809 577 L CB 0.929 42.643 42.059 -0.575 0.000 1.124 577 L HN 0.177 nan 8.230 nan 0.000 0.456 578 E N 2.197 122.114 120.200 -0.473 0.000 2.155 578 E HA 0.328 4.680 4.350 0.004 0.000 0.264 578 E C -1.468 174.862 176.600 -0.449 0.000 0.886 578 E CA -0.313 55.892 56.400 -0.326 0.000 0.752 578 E CB 1.389 30.983 29.700 -0.177 0.000 1.133 578 E HN 0.279 nan 8.360 nan 0.000 0.414 579 F N 2.134 122.047 119.950 -0.062 0.000 2.309 579 F HA 0.085 4.614 4.527 0.004 0.000 0.366 579 F C 1.586 177.412 175.800 0.044 0.000 1.104 579 F CA -0.457 57.531 58.000 -0.021 0.000 1.179 579 F CB 0.933 39.906 39.000 -0.046 0.000 1.437 579 F HN 0.427 nan 8.300 nan 0.000 0.528 580 S N 1.198 116.994 115.700 0.161 0.000 2.474 580 S HA 0.121 4.593 4.470 0.004 0.000 0.235 580 S C 0.850 175.567 174.600 0.196 0.000 0.997 580 S CA 0.371 58.659 58.200 0.147 0.000 0.949 580 S CB -0.009 63.252 63.200 0.101 0.000 0.766 580 S HN 0.471 nan 8.310 nan 0.000 0.517 581 A N 0.846 123.836 122.820 0.283 0.000 2.363 581 A HA 0.592 4.915 4.320 0.004 0.000 0.296 581 A C -0.107 177.712 177.584 0.392 0.000 1.237 581 A CA -0.605 51.635 52.037 0.337 0.000 0.773 581 A CB 0.348 19.581 19.000 0.389 0.000 1.153 581 A HN 1.008 nan 8.150 nan 0.000 0.473 582 C N 0.811 120.286 119.300 0.291 0.000 3.327 582 C HA 0.464 4.927 4.460 0.004 0.000 0.192 582 C C -2.753 172.366 174.990 0.215 0.000 1.603 582 C CA -1.862 57.297 59.018 0.235 0.000 1.222 582 C CB -0.326 27.587 27.740 0.288 0.000 1.981 582 C HN 0.567 nan 8.230 nan 0.000 0.563 583 P HA 0.235 nan 4.420 nan 0.000 0.262 583 P C -0.598 176.734 177.300 0.055 0.000 1.182 583 P CA 1.101 64.164 63.100 -0.061 0.000 0.761 583 P CB 0.289 31.929 31.700 -0.100 0.000 0.795 584 F N -0.042 119.852 119.950 -0.094 0.000 2.588 584 F HA 0.748 5.278 4.527 0.004 0.000 0.310 584 F C -0.609 175.100 175.800 -0.152 0.000 1.082 584 F CA -1.226 56.714 58.000 -0.099 0.000 0.929 584 F CB 1.628 40.426 39.000 -0.337 0.000 1.254 584 F HN 0.371 nan 8.300 nan 0.000 0.455 585 S N 0.733 116.508 115.700 0.125 0.000 2.595 585 S HA 0.978 5.450 4.470 0.004 0.000 0.281 585 S C -0.689 173.864 174.600 -0.077 0.000 1.117 585 S CA -0.172 58.033 58.200 0.010 0.000 0.873 585 S CB 1.586 64.868 63.200 0.136 0.000 1.108 585 S HN 1.449 nan 8.310 nan 0.000 0.477 586 G N -0.069 108.643 108.800 -0.147 0.000 3.310 586 G HA2 0.740 4.702 3.960 0.004 0.000 0.174 586 G HA3 0.740 4.702 3.960 0.004 0.000 0.174 586 G C -1.602 173.296 174.900 -0.002 0.000 1.097 586 G CA -0.461 44.483 45.100 -0.259 0.000 0.795 586 G HN 1.082 nan 8.290 nan 0.000 0.670 587 W N -1.451 119.858 121.300 0.015 0.000 3.031 587 W HA 0.809 5.471 4.660 0.004 0.000 0.337 587 W C -1.516 175.027 176.519 0.041 0.000 1.187 587 W CA -2.150 55.234 57.345 0.065 0.000 1.166 587 W CB 0.448 29.982 29.460 0.123 0.000 1.437 587 W HN 0.453 nan 8.180 nan 0.000 0.551 588 Y N 2.367 122.875 120.300 0.346 0.000 2.326 588 Y HA 0.307 4.859 4.550 0.004 0.000 0.333 588 Y C 0.885 176.855 175.900 0.116 0.000 1.240 588 Y CA -0.640 57.539 58.100 0.132 0.000 1.365 588 Y CB 1.251 39.685 38.460 -0.043 0.000 1.289 588 Y HN 0.406 nan 8.280 nan 0.000 0.548 589 M N 1.925 121.679 119.600 0.257 0.000 2.238 589 M HA 0.320 4.803 4.480 0.004 0.000 0.350 589 M C 1.133 177.436 176.300 0.004 0.000 1.138 589 M CA -0.034 55.346 55.300 0.134 0.000 1.040 589 M CB 1.246 33.904 32.600 0.096 0.000 1.639 589 M HN 0.903 nan 8.290 nan 0.000 0.451 590 G N 1.579 110.340 108.800 -0.064 0.000 2.556 590 G HA2 -0.333 3.629 3.960 0.004 0.000 0.220 590 G HA3 -0.333 3.629 3.960 0.004 0.000 0.220 590 G C 1.153 175.906 174.900 -0.246 0.000 1.156 590 G CA 1.886 46.865 45.100 -0.201 0.000 0.766 590 G HN 0.888 nan 8.290 nan 0.000 0.583 591 T N -0.768 113.685 114.554 -0.169 0.000 2.897 591 T HA -0.069 4.283 4.350 0.004 0.000 0.271 591 T C 1.931 176.481 174.700 -0.250 0.000 1.084 591 T CA 1.712 63.672 62.100 -0.233 0.000 1.123 591 T CB -0.323 68.375 68.868 -0.284 0.000 0.865 591 T HN 0.558 nan 8.240 nan 0.000 0.496 592 E N 0.826 120.901 120.200 -0.207 0.000 2.118 592 E HA -0.045 4.308 4.350 0.004 0.000 0.195 592 E C 2.023 178.376 176.600 -0.412 0.000 0.992 592 E CA 1.384 57.676 56.400 -0.179 0.000 0.804 592 E CB -0.284 29.459 29.700 0.072 0.000 0.741 592 E HN 0.624 nan 8.360 nan 0.000 0.458 593 I N -0.046 120.117 120.570 -0.678 0.000 2.499 593 I HA -0.018 4.154 4.170 0.004 0.000 0.243 593 I C 2.592 178.165 176.117 -0.908 0.000 1.085 593 I CA 0.779 61.396 61.300 -1.139 0.000 1.422 593 I CB -0.526 36.604 38.000 -1.450 0.000 1.165 593 I HN 0.083 nan 8.210 nan 0.000 0.440 594 G N 0.761 109.227 108.800 -0.557 0.000 2.422 594 G HA2 -0.137 3.826 3.960 0.004 0.000 0.218 594 G HA3 -0.137 3.826 3.960 0.004 0.000 0.218 594 G C 1.585 176.421 174.900 -0.108 0.000 1.146 594 G CA 1.110 46.075 45.100 -0.226 0.000 0.769 594 G HN 0.222 nan 8.290 nan 0.000 0.547 595 V N 0.123 119.929 119.914 -0.181 0.000 2.391 595 V HA 0.075 4.197 4.120 0.004 0.000 0.237 595 V C 2.791 178.819 176.094 -0.111 0.000 1.046 595 V CA 0.961 63.185 62.300 -0.127 0.000 1.053 595 V CB -0.285 31.435 31.823 -0.172 0.000 0.704 595 V HN 0.114 nan 8.190 nan 0.000 0.475 596 R N 0.736 121.138 120.500 -0.164 0.000 2.051 596 R HA -0.034 4.308 4.340 0.004 0.000 0.225 596 R C 1.956 178.204 176.300 -0.086 0.000 1.155 596 R CA 1.539 57.566 56.100 -0.121 0.000 0.945 596 R CB -1.180 29.040 30.300 -0.133 0.000 0.840 596 R HN 0.483 nan 8.270 nan 0.000 0.432 597 D N 0.070 120.333 120.400 -0.230 0.000 2.144 597 D HA -0.141 4.502 4.640 0.004 0.000 0.199 597 D C 2.030 178.382 176.300 0.086 0.000 0.984 597 D CA 1.209 55.092 54.000 -0.196 0.000 0.834 597 D CB -0.119 40.159 40.800 -0.870 0.000 0.955 597 D HN 0.373 nan 8.370 nan 0.000 0.465 598 Y N -0.283 119.941 120.300 -0.128 0.000 2.301 598 Y HA -0.036 4.517 4.550 0.004 0.000 0.295 598 Y C 2.365 178.317 175.900 0.086 0.000 1.119 598 Y CA 0.240 58.349 58.100 0.015 0.000 1.162 598 Y CB 0.345 38.779 38.460 -0.043 0.000 1.046 598 Y HN 0.004 nan 8.280 nan 0.000 0.538 599 C N -0.621 118.794 119.300 0.193 0.000 2.926 599 C HA 0.153 4.616 4.460 0.004 0.000 0.272 599 C C 0.263 175.296 174.990 0.073 0.000 1.249 599 C CA -0.760 58.330 59.018 0.121 0.000 1.691 599 C CB -0.886 26.899 27.740 0.075 0.000 1.983 599 C HN 0.245 nan 8.230 nan 0.000 0.615 600 D N 1.509 121.948 120.400 0.065 0.000 2.472 600 D HA -0.001 4.642 4.640 0.004 0.000 0.237 600 D C 0.866 177.201 176.300 0.058 0.000 1.141 600 D CA 0.540 54.563 54.000 0.039 0.000 0.875 600 D CB 0.356 41.178 40.800 0.038 0.000 1.192 600 D HN 0.376 nan 8.370 nan 0.000 0.450 601 N N -0.083 118.640 118.700 0.038 0.000 2.289 601 N HA -0.115 4.627 4.740 0.004 0.000 0.184 601 N C 0.806 176.341 175.510 0.041 0.000 1.016 601 N CA 0.557 53.632 53.050 0.042 0.000 0.872 601 N CB 0.179 38.684 38.487 0.029 0.000 0.973 601 N HN 0.125 nan 8.380 nan 0.000 0.433 602 S N -0.183 115.540 115.700 0.039 0.000 2.605 602 S HA 0.217 4.690 4.470 0.004 0.000 0.217 602 S C 0.718 175.343 174.600 0.041 0.000 0.958 602 S CA -0.022 58.199 58.200 0.035 0.000 0.919 602 S CB 0.321 63.541 63.200 0.033 0.000 0.780 602 S HN 0.196 nan 8.310 nan 0.000 0.507 603 R N -0.147 120.394 120.500 0.067 0.000 2.769 603 R HA 0.385 4.727 4.340 0.004 0.000 0.117 603 R C 0.830 177.163 176.300 0.055 0.000 1.152 603 R CA -0.493 55.669 56.100 0.102 0.000 0.887 603 R CB -1.020 29.405 30.300 0.209 0.000 1.099 603 R HN 0.158 nan 8.270 nan 0.000 0.398 604 Y N 1.553 121.968 120.300 0.191 0.000 2.352 604 Y HA -0.033 4.519 4.550 0.004 0.000 0.292 604 Y C 0.666 176.633 175.900 0.112 0.000 1.136 604 Y CA 1.333 59.537 58.100 0.174 0.000 1.227 604 Y CB -0.251 38.374 38.460 0.275 0.000 0.991 604 Y HN 0.552 nan 8.280 nan 0.000 0.545 605 N N 0.882 119.718 118.700 0.226 0.000 2.667 605 N HA -0.213 4.530 4.740 0.004 0.000 0.263 605 N C 0.373 175.967 175.510 0.141 0.000 1.038 605 N CA 0.320 53.458 53.050 0.147 0.000 0.749 605 N CB -0.957 37.586 38.487 0.094 0.000 0.892 605 N HN 0.602 nan 8.380 nan 0.000 0.546 606 I N -2.286 118.373 120.570 0.149 0.000 3.883 606 I HA 0.072 4.244 4.170 0.004 0.000 0.326 606 I C 1.725 177.915 176.117 0.121 0.000 1.283 606 I CA -0.417 60.946 61.300 0.105 0.000 1.161 606 I CB -0.032 37.989 38.000 0.035 0.000 1.012 606 I HN 0.232 nan 8.210 nan 0.000 0.421 607 L N 1.260 122.573 121.223 0.149 0.000 2.013 607 L HA -0.207 4.136 4.340 0.004 0.000 0.212 607 L C 2.708 179.750 176.870 0.287 0.000 1.073 607 L CA 1.899 56.856 54.840 0.195 0.000 0.753 607 L CB -0.516 41.626 42.059 0.138 0.000 0.890 607 L HN 0.373 nan 8.230 nan 0.000 0.432 608 E N -0.329 120.031 120.200 0.268 0.000 2.023 608 E HA -0.306 4.046 4.350 0.004 0.000 0.196 608 E C 2.069 178.705 176.600 0.061 0.000 1.003 608 E CA 1.544 58.065 56.400 0.201 0.000 0.809 608 E CB -0.150 29.618 29.700 0.114 0.000 0.755 608 E HN 0.463 nan 8.360 nan 0.000 0.449 609 E N 0.666 120.887 120.200 0.034 0.000 2.130 609 E HA -0.197 4.155 4.350 0.004 0.000 0.196 609 E C 2.082 178.652 176.600 -0.050 0.000 0.998 609 E CA 1.244 57.626 56.400 -0.031 0.000 0.806 609 E CB 0.170 29.857 29.700 -0.022 0.000 0.738 609 E HN 0.045 nan 8.360 nan 0.000 0.459 610 V N 0.877 120.816 119.914 0.042 0.000 2.379 610 V HA -0.176 3.946 4.120 0.004 0.000 0.245 610 V C 2.426 178.563 176.094 0.071 0.000 1.044 610 V CA 1.563 63.930 62.300 0.111 0.000 1.036 610 V CB -0.573 31.390 31.823 0.234 0.000 0.664 610 V HN 0.427 nan 8.190 nan 0.000 0.453 611 A N -0.005 122.886 122.820 0.118 0.000 1.933 611 A HA -0.215 4.107 4.320 0.004 0.000 0.218 611 A C 2.275 179.795 177.584 -0.106 0.000 1.175 611 A CA 1.824 53.926 52.037 0.109 0.000 0.628 611 A CB -0.379 18.806 19.000 0.309 0.000 0.814 611 A HN 0.547 nan 8.150 nan 0.000 0.444 612 K N -0.131 120.162 120.400 -0.179 0.000 1.991 612 K HA -0.162 4.160 4.320 0.004 0.000 0.212 612 K C 2.019 178.398 176.600 -0.368 0.000 1.049 612 K CA 1.489 57.621 56.287 -0.258 0.000 0.932 612 K CB -0.232 32.128 32.500 -0.234 0.000 0.717 612 K HN 0.200 nan 8.250 nan 0.000 0.441 613 K N 0.841 120.914 120.400 -0.544 0.000 2.089 613 K HA -0.146 4.176 4.320 0.004 0.000 0.210 613 K C 2.010 178.041 176.600 -0.948 0.000 1.048 613 K CA 1.679 57.349 56.287 -1.028 0.000 0.926 613 K CB -0.345 30.982 32.500 -1.955 0.000 0.714 613 K HN 0.309 nan 8.250 nan 0.000 0.448 614 M N 0.296 119.540 119.600 -0.593 0.000 2.557 614 M HA -0.086 4.397 4.480 0.004 0.000 0.259 614 M C -0.208 175.957 176.300 -0.225 0.000 1.086 614 M CA 0.509 55.612 55.300 -0.328 0.000 1.096 614 M CB -0.441 32.102 32.600 -0.096 0.000 1.424 614 M HN 0.094 nan 8.290 nan 0.000 0.488 615 D N 1.668 121.919 120.400 -0.248 0.000 2.746 615 D HA -0.141 4.501 4.640 0.004 0.000 0.241 615 D C -1.009 175.225 176.300 -0.110 0.000 1.140 615 D CA 0.366 54.257 54.000 -0.183 0.000 0.707 615 D CB -0.793 39.906 40.800 -0.168 0.000 1.034 615 D HN 0.283 nan 8.370 nan 0.000 0.423 616 L N 0.184 121.353 121.223 -0.090 0.000 2.399 616 L HA 0.389 4.731 4.340 0.004 0.000 0.265 616 L C 0.976 177.792 176.870 -0.089 0.000 1.089 616 L CA -0.886 53.943 54.840 -0.019 0.000 0.802 616 L CB 0.725 42.843 42.059 0.099 0.000 1.180 616 L HN 0.084 nan 8.230 nan 0.000 0.454 617 D N 2.050 122.427 120.400 -0.040 0.000 2.359 617 D HA 0.136 4.779 4.640 0.004 0.000 0.250 617 D C 0.275 176.457 176.300 -0.197 0.000 1.264 617 D CA 0.149 54.096 54.000 -0.088 0.000 0.911 617 D CB 0.868 41.659 40.800 -0.014 0.000 1.056 617 D HN 0.375 nan 8.370 nan 0.000 0.499 618 M N 2.860 122.193 119.600 -0.445 0.000 2.453 618 M HA 0.171 4.653 4.480 0.004 0.000 0.239 618 M C 1.634 177.666 176.300 -0.445 0.000 1.151 618 M CA -0.157 54.589 55.300 -0.925 0.000 0.989 618 M CB 0.526 32.370 32.600 -1.260 0.000 1.548 618 M HN 0.134 nan 8.290 nan 0.000 0.479 619 R N 1.865 122.244 120.500 -0.202 0.000 2.148 619 R HA -0.004 4.339 4.340 0.004 0.000 0.223 619 R C 0.086 176.387 176.300 0.002 0.000 1.088 619 R CA 0.851 56.897 56.100 -0.090 0.000 0.985 619 R CB 0.003 30.265 30.300 -0.062 0.000 0.880 619 R HN 0.356 nan 8.270 nan 0.000 0.451 620 K N -0.869 119.573 120.400 0.070 0.000 2.535 620 K HA 0.196 4.519 4.320 0.004 0.000 0.251 620 K C 0.336 177.096 176.600 0.267 0.000 0.942 620 K CA -0.444 55.926 56.287 0.139 0.000 0.798 620 K CB 1.771 34.322 32.500 0.086 0.000 1.267 620 K HN -0.152 nan 8.250 nan 0.000 0.434 621 T N -1.580 113.128 114.554 0.258 0.000 2.822 621 T HA -0.238 4.115 4.350 0.004 0.000 0.270 621 T C 1.754 176.521 174.700 0.113 0.000 1.064 621 T CA 1.814 64.035 62.100 0.202 0.000 1.131 621 T CB -0.539 68.377 68.868 0.080 0.000 0.858 621 T HN 0.671 nan 8.240 nan 0.000 0.483 622 S N 1.668 117.430 115.700 0.103 0.000 2.595 622 S HA -0.031 4.442 4.470 0.004 0.000 0.235 622 S C 2.025 176.677 174.600 0.086 0.000 0.974 622 S CA 0.717 58.959 58.200 0.069 0.000 0.942 622 S CB -0.848 62.385 63.200 0.054 0.000 0.766 622 S HN 0.799 nan 8.310 nan 0.000 0.536 623 S N 1.487 117.276 115.700 0.148 0.000 2.528 623 S HA 0.251 4.724 4.470 0.004 0.000 0.219 623 S C 0.944 175.630 174.600 0.144 0.000 0.985 623 S CA 0.152 58.447 58.200 0.157 0.000 0.914 623 S CB -0.922 62.409 63.200 0.217 0.000 0.776 623 S HN 0.664 nan 8.310 nan 0.000 0.526 624 L N 1.018 122.296 121.223 0.092 0.000 3.717 624 L HA -0.160 4.183 4.340 0.004 0.000 0.411 624 L C 1.531 178.410 176.870 0.015 0.000 1.233 624 L CA 0.621 55.452 54.840 -0.015 0.000 0.917 624 L CB -2.547 39.515 42.059 0.006 0.000 1.902 624 L HN 0.726 nan 8.230 nan 0.000 0.894 625 W N -0.016 121.299 121.300 0.025 0.000 2.388 625 W HA -0.106 4.557 4.660 0.004 0.000 0.294 625 W C 1.712 178.255 176.519 0.039 0.000 1.212 625 W CA 1.248 58.610 57.345 0.029 0.000 1.271 625 W CB -0.710 28.759 29.460 0.014 0.000 1.126 625 W HN 0.269 nan 8.180 nan 0.000 0.535 626 K N 1.063 120.970 120.400 -0.822 0.000 2.057 626 K HA -0.164 4.159 4.320 0.004 0.000 0.207 626 K C 1.473 177.927 176.600 -0.244 0.000 1.049 626 K CA 2.335 58.199 56.287 -0.706 0.000 0.931 626 K CB -0.333 31.609 32.500 -0.931 0.000 0.714 626 K HN 0.076 nan 8.250 nan 0.000 0.440 627 D N 0.594 120.882 120.400 -0.187 0.000 2.144 627 D HA -0.131 4.511 4.640 0.004 0.000 0.200 627 D C 1.962 178.270 176.300 0.013 0.000 0.978 627 D CA 0.961 54.917 54.000 -0.073 0.000 0.833 627 D CB -0.000 40.764 40.800 -0.060 0.000 0.961 627 D HN 0.196 nan 8.370 nan 0.000 0.470 628 Q N 0.089 119.923 119.800 0.056 0.000 2.046 628 Q HA -0.046 4.297 4.340 0.004 0.000 0.200 628 Q C 2.274 178.377 176.000 0.171 0.000 0.975 628 Q CA 1.281 57.159 55.803 0.124 0.000 0.836 628 Q CB -0.142 28.689 28.738 0.156 0.000 0.896 628 Q HN 0.307 nan 8.270 nan 0.000 0.428 629 A N 0.701 123.633 122.820 0.188 0.000 1.930 629 A HA -0.168 4.155 4.320 0.004 0.000 0.217 629 A C 2.005 179.714 177.584 0.209 0.000 1.175 629 A CA 0.968 53.150 52.037 0.242 0.000 0.627 629 A CB -0.543 18.616 19.000 0.266 0.000 0.815 629 A HN 0.342 nan 8.150 nan 0.000 0.443 630 L N -0.018 121.278 121.223 0.121 0.000 2.046 630 L HA -0.123 4.219 4.340 0.004 0.000 0.208 630 L C 2.408 179.337 176.870 0.099 0.000 1.077 630 L CA 1.905 56.797 54.840 0.087 0.000 0.747 630 L CB -0.537 41.528 42.059 0.009 0.000 0.896 630 L HN 0.167 nan 8.230 nan 0.000 0.432 631 V N -0.244 119.732 119.914 0.104 0.000 2.295 631 V HA -0.249 3.873 4.120 0.004 0.000 0.246 631 V C 2.652 178.831 176.094 0.142 0.000 1.049 631 V CA 1.827 64.191 62.300 0.107 0.000 1.024 631 V CB -0.738 31.150 31.823 0.108 0.000 0.648 631 V HN 0.443 nan 8.190 nan 0.000 0.447 632 E N 0.049 120.383 120.200 0.222 0.000 2.085 632 E HA -0.195 4.157 4.350 0.004 0.000 0.194 632 E C 2.138 178.892 176.600 0.257 0.000 0.994 632 E CA 1.474 58.067 56.400 0.321 0.000 0.801 632 E CB -0.416 29.569 29.700 0.475 0.000 0.743 632 E HN 0.590 nan 8.360 nan 0.000 0.453 633 I N 1.564 122.300 120.570 0.277 0.000 2.226 633 I HA -0.265 3.908 4.170 0.004 0.000 0.245 633 I C 2.096 178.266 176.117 0.089 0.000 1.100 633 I CA 0.913 62.368 61.300 0.259 0.000 1.374 633 I CB -0.296 37.910 38.000 0.343 0.000 1.057 633 I HN 0.078 nan 8.210 nan 0.000 0.413 634 N N 0.709 119.445 118.700 0.061 0.000 2.331 634 N HA -0.060 4.682 4.740 0.004 0.000 0.180 634 N C 1.969 177.455 175.510 -0.040 0.000 1.019 634 N CA 1.146 54.192 53.050 -0.007 0.000 0.881 634 N CB 0.090 38.575 38.487 -0.002 0.000 0.972 634 N HN 0.368 nan 8.380 nan 0.000 0.435 635 I N 1.231 121.767 120.570 -0.056 0.000 2.252 635 I HA -0.200 3.972 4.170 0.004 0.000 0.245 635 I C 2.393 178.364 176.117 -0.244 0.000 1.102 635 I CA 0.626 61.838 61.300 -0.147 0.000 1.385 635 I CB -0.154 37.717 38.000 -0.214 0.000 1.064 635 I HN 0.038 nan 8.210 nan 0.000 0.414 636 A N 0.217 122.835 122.820 -0.337 0.000 1.902 636 A HA -0.159 4.163 4.320 0.004 0.000 0.217 636 A C 2.397 179.902 177.584 -0.132 0.000 1.181 636 A CA 1.732 53.522 52.037 -0.412 0.000 0.623 636 A CB -0.906 17.557 19.000 -0.895 0.000 0.818 636 A HN 0.247 nan 8.150 nan 0.000 0.443 637 V N -0.015 119.851 119.914 -0.081 0.000 2.270 637 V HA -0.254 3.868 4.120 0.004 0.000 0.245 637 V C 2.584 178.665 176.094 -0.023 0.000 1.043 637 V CA 1.996 64.276 62.300 -0.034 0.000 1.014 637 V CB -0.806 30.907 31.823 -0.183 0.000 0.645 637 V HN 0.569 nan 8.190 nan 0.000 0.447 638 L N -1.260 119.925 121.223 -0.064 0.000 1.989 638 L HA -0.237 4.106 4.340 0.004 0.000 0.211 638 L C 2.517 179.414 176.870 0.046 0.000 1.071 638 L CA 2.253 57.077 54.840 -0.027 0.000 0.749 638 L CB -0.832 41.211 42.059 -0.026 0.000 0.890 638 L HN 0.402 nan 8.230 nan 0.000 0.431 639 Y N 0.707 120.948 120.300 -0.098 0.000 2.114 639 Y HA -0.343 4.209 4.550 0.004 0.000 0.282 639 Y C 2.767 178.643 175.900 -0.040 0.000 1.165 639 Y CA 1.855 59.890 58.100 -0.109 0.000 1.148 639 Y CB -0.427 37.898 38.460 -0.225 0.000 0.972 639 Y HN 0.104 nan 8.280 nan 0.000 0.504 640 S N 0.197 115.843 115.700 -0.090 0.000 2.343 640 S HA -0.184 4.288 4.470 0.004 0.000 0.219 640 S C 1.792 176.348 174.600 -0.072 0.000 1.033 640 S CA 1.486 59.614 58.200 -0.119 0.000 1.014 640 S CB -0.919 62.322 63.200 0.068 0.000 0.915 640 S HN 0.440 nan 8.310 nan 0.000 0.435 641 F N 2.004 121.880 119.950 -0.124 0.000 2.065 641 F HA -0.206 4.324 4.527 0.004 0.000 0.298 641 F C 2.719 178.448 175.800 -0.119 0.000 1.112 641 F CA 1.507 59.455 58.000 -0.086 0.000 1.212 641 F CB -0.855 38.118 39.000 -0.045 0.000 0.975 641 F HN 0.248 nan 8.300 nan 0.000 0.476 642 Q N -0.919 118.904 119.800 0.039 0.000 2.170 642 Q HA -0.159 4.184 4.340 0.004 0.000 0.203 642 Q C 2.329 178.242 176.000 -0.146 0.000 0.976 642 Q CA 1.683 57.453 55.803 -0.054 0.000 0.858 642 Q CB -0.318 28.385 28.738 -0.058 0.000 0.907 642 Q HN 0.280 nan 8.270 nan 0.000 0.433 643 S N 0.688 116.230 115.700 -0.262 0.000 2.406 643 S HA -0.082 4.390 4.470 0.004 0.000 0.228 643 S C 0.819 175.301 174.600 -0.197 0.000 1.020 643 S CA 0.961 58.979 58.200 -0.303 0.000 0.965 643 S CB 0.057 62.944 63.200 -0.522 0.000 0.798 643 S HN 0.316 nan 8.310 nan 0.000 0.488 644 D N 0.803 121.093 120.400 -0.183 0.000 2.328 644 D HA 0.162 4.805 4.640 0.004 0.000 0.221 644 D C -0.042 176.181 176.300 -0.128 0.000 1.072 644 D CA 0.107 54.014 54.000 -0.156 0.000 0.850 644 D CB -0.019 40.665 40.800 -0.193 0.000 0.922 644 D HN 0.254 nan 8.370 nan 0.000 0.516 645 K N -0.385 119.949 120.400 -0.111 0.000 3.096 645 K HA -0.138 4.184 4.320 0.004 0.000 0.266 645 K C -0.832 175.723 176.600 -0.075 0.000 1.043 645 K CA 0.115 56.352 56.287 -0.084 0.000 0.758 645 K CB -1.578 30.876 32.500 -0.077 0.000 1.260 645 K HN 0.024 nan 8.250 nan 0.000 0.481 646 V N 1.392 121.265 119.914 -0.068 0.000 2.370 646 V HA 0.126 4.249 4.120 0.004 0.000 0.283 646 V C 0.802 176.952 176.094 0.093 0.000 1.023 646 V CA -0.697 61.587 62.300 -0.028 0.000 0.857 646 V CB 1.782 33.498 31.823 -0.179 0.000 0.985 646 V HN 0.257 nan 8.190 nan 0.000 0.443 647 T N 6.465 121.038 114.554 0.030 0.000 2.923 647 T HA 0.352 4.704 4.350 0.004 0.000 0.304 647 T C -0.215 174.544 174.700 0.098 0.000 1.044 647 T CA 0.915 62.966 62.100 -0.083 0.000 1.141 647 T CB 0.117 68.781 68.868 -0.339 0.000 1.023 647 T HN 0.614 nan 8.240 nan 0.000 0.533 648 I N 2.038 122.603 120.570 -0.008 0.000 2.800 648 I HA 0.544 4.716 4.170 0.004 0.000 0.294 648 I C -1.663 174.483 176.117 0.047 0.000 1.538 648 I CA -0.883 60.477 61.300 0.100 0.000 1.010 648 I CB 1.725 39.758 38.000 0.053 0.000 1.381 648 I HN 0.477 nan 8.210 nan 0.000 0.462 649 V N 5.395 125.396 119.914 0.145 0.000 2.656 649 V HA 0.521 4.644 4.120 0.004 0.000 0.307 649 V C -1.089 175.058 176.094 0.089 0.000 1.051 649 V CA -0.220 62.159 62.300 0.131 0.000 0.893 649 V CB 2.253 34.230 31.823 0.256 0.000 0.999 649 V HN 0.877 nan 8.190 nan 0.000 0.426 650 D N 3.702 124.131 120.400 0.049 0.000 2.354 650 D HA 0.201 4.843 4.640 0.004 0.000 0.247 650 D C 1.236 177.538 176.300 0.002 0.000 1.138 650 D CA 0.088 54.099 54.000 0.018 0.000 0.958 650 D CB 0.487 41.267 40.800 -0.035 0.000 1.144 650 D HN 0.735 nan 8.370 nan 0.000 0.458 651 H N -0.245 118.769 119.070 -0.093 0.000 2.491 651 H HA -0.119 4.439 4.556 0.004 0.000 0.290 651 H C 0.880 176.116 175.328 -0.154 0.000 1.050 651 H CA 1.162 57.121 56.048 -0.148 0.000 1.309 651 H CB -0.453 29.167 29.762 -0.236 0.000 1.392 651 H HN 0.510 nan 8.280 nan 0.000 0.554 652 H N 0.855 119.735 119.070 -0.317 0.000 2.307 652 H HA -0.070 4.488 4.556 0.004 0.000 0.303 652 H C 2.512 177.823 175.328 -0.029 0.000 1.073 652 H CA 1.435 57.391 56.048 -0.153 0.000 1.338 652 H CB -0.227 29.412 29.762 -0.205 0.000 1.389 652 H HN 0.399 nan 8.280 nan 0.000 0.503 653 S N 0.690 116.448 115.700 0.096 0.000 2.359 653 S HA -0.167 4.305 4.470 0.004 0.000 0.224 653 S C 2.422 177.094 174.600 0.119 0.000 1.035 653 S CA 1.407 59.663 58.200 0.094 0.000 1.018 653 S CB -0.339 62.905 63.200 0.074 0.000 0.876 653 S HN 0.465 nan 8.310 nan 0.000 0.448 654 A N 0.775 123.667 122.820 0.120 0.000 1.902 654 A HA -0.061 4.261 4.320 0.004 0.000 0.217 654 A C 2.504 180.194 177.584 0.177 0.000 1.181 654 A CA 2.358 54.488 52.037 0.154 0.000 0.623 654 A CB -1.584 17.502 19.000 0.142 0.000 0.818 654 A HN 0.814 nan 8.150 nan 0.000 0.443 655 T N -2.256 112.387 114.554 0.148 0.000 2.857 655 T HA -0.101 4.251 4.350 0.004 0.000 0.266 655 T C 1.738 176.577 174.700 0.231 0.000 1.048 655 T CA 1.365 63.577 62.100 0.186 0.000 1.139 655 T CB -0.293 68.651 68.868 0.127 0.000 0.874 655 T HN 0.607 nan 8.240 nan 0.000 0.455 656 E N 1.111 121.418 120.200 0.178 0.000 2.077 656 E HA -0.129 4.223 4.350 0.004 0.000 0.193 656 E C 2.303 178.995 176.600 0.153 0.000 0.989 656 E CA 1.255 57.747 56.400 0.154 0.000 0.800 656 E CB -0.211 29.561 29.700 0.120 0.000 0.746 656 E HN 0.517 nan 8.360 nan 0.000 0.452 657 S N 0.059 115.860 115.700 0.168 0.000 2.368 657 S HA -0.130 4.342 4.470 0.004 0.000 0.224 657 S C 1.475 176.193 174.600 0.198 0.000 1.029 657 S CA 0.952 59.250 58.200 0.162 0.000 0.988 657 S CB -0.413 62.887 63.200 0.166 0.000 0.838 657 S HN 0.388 nan 8.310 nan 0.000 0.462 658 F N 2.480 122.504 119.950 0.124 0.000 2.126 658 F HA -0.130 4.399 4.527 0.004 0.000 0.299 658 F C 1.825 177.726 175.800 0.168 0.000 1.096 658 F CA 1.050 59.144 58.000 0.155 0.000 1.255 658 F CB -0.275 38.798 39.000 0.121 0.000 0.997 658 F HN 0.097 nan 8.300 nan 0.000 0.479 659 I N 0.714 121.338 120.570 0.091 0.000 2.226 659 I HA -0.290 3.883 4.170 0.004 0.000 0.245 659 I C 2.245 178.320 176.117 -0.070 0.000 1.100 659 I CA 1.544 62.842 61.300 -0.003 0.000 1.374 659 I CB -1.266 36.797 38.000 0.105 0.000 1.057 659 I HN 0.226 nan 8.210 nan 0.000 0.413 660 K N -0.550 119.848 120.400 -0.003 0.000 2.057 660 K HA -0.231 4.091 4.320 0.004 0.000 0.206 660 K C 2.162 178.745 176.600 -0.027 0.000 1.050 660 K CA 1.395 57.681 56.287 -0.002 0.000 0.935 660 K CB -0.401 32.122 32.500 0.039 0.000 0.715 660 K HN 0.333 nan 8.250 nan 0.000 0.439 661 H N 1.192 120.188 119.070 -0.123 0.000 2.321 661 H HA -0.073 4.485 4.556 0.004 0.000 0.300 661 H C 2.061 177.266 175.328 -0.205 0.000 1.087 661 H CA 1.998 57.961 56.048 -0.142 0.000 1.319 661 H CB -0.079 29.591 29.762 -0.153 0.000 1.379 661 H HN 0.068 nan 8.280 nan 0.000 0.501 662 M N 0.124 119.406 119.600 -0.531 0.000 2.080 662 M HA -0.184 4.298 4.480 0.004 0.000 0.260 662 M C 1.978 178.191 176.300 -0.145 0.000 1.068 662 M CA 2.173 57.200 55.300 -0.455 0.000 1.109 662 M CB -0.037 32.294 32.600 -0.449 0.000 1.342 662 M HN 0.456 nan 8.290 nan 0.000 0.405 663 E N -0.029 120.092 120.200 -0.133 0.000 2.051 663 E HA -0.247 4.106 4.350 0.004 0.000 0.192 663 E C 1.709 178.296 176.600 -0.021 0.000 0.991 663 E CA 1.602 57.965 56.400 -0.062 0.000 0.799 663 E CB -0.357 29.302 29.700 -0.068 0.000 0.748 663 E HN 0.577 nan 8.360 nan 0.000 0.449 664 N N 0.868 119.527 118.700 -0.068 0.000 2.104 664 N HA -0.199 4.544 4.740 0.004 0.000 0.190 664 N C 1.695 177.169 175.510 -0.061 0.000 1.024 664 N CA 1.262 54.285 53.050 -0.045 0.000 0.853 664 N CB 0.089 38.558 38.487 -0.030 0.000 1.008 664 N HN 0.076 nan 8.380 nan 0.000 0.424 665 E N -0.602 119.494 120.200 -0.174 0.000 2.077 665 E HA -0.184 4.168 4.350 0.004 0.000 0.193 665 E C 1.791 178.333 176.600 -0.096 0.000 0.989 665 E CA 0.927 57.209 56.400 -0.197 0.000 0.800 665 E CB -0.449 29.011 29.700 -0.401 0.000 0.746 665 E HN 0.563 nan 8.360 nan 0.000 0.452 666 Y N 1.099 121.325 120.300 -0.123 0.000 2.181 666 Y HA -0.179 4.374 4.550 0.004 0.000 0.288 666 Y C 2.624 178.505 175.900 -0.032 0.000 1.146 666 Y CA 1.578 59.646 58.100 -0.053 0.000 1.164 666 Y CB -0.095 38.343 38.460 -0.036 0.000 0.982 666 Y HN -0.022 nan 8.280 nan 0.000 0.515 667 R N -1.033 119.535 120.500 0.113 0.000 2.066 667 R HA -0.136 4.206 4.340 0.004 0.000 0.232 667 R C 2.374 178.692 176.300 0.029 0.000 1.131 667 R CA 1.683 57.820 56.100 0.062 0.000 0.955 667 R CB -0.797 29.528 30.300 0.041 0.000 0.851 667 R HN 0.539 nan 8.270 nan 0.000 0.432 668 C N -1.299 118.007 119.300 0.011 0.000 2.634 668 C HA 0.324 4.787 4.460 0.004 0.000 0.268 668 C C 2.008 176.993 174.990 -0.009 0.000 1.322 668 C CA -0.283 58.740 59.018 0.009 0.000 1.737 668 C CB -0.174 27.581 27.740 0.025 0.000 1.976 668 C HN 0.338 nan 8.230 nan 0.000 0.547 669 R N -0.017 120.458 120.500 -0.041 0.000 2.469 669 R HA 0.315 4.658 4.340 0.004 0.000 0.250 669 R C 1.566 177.806 176.300 -0.099 0.000 0.909 669 R CA 0.896 56.954 56.100 -0.070 0.000 1.050 669 R CB 0.406 30.643 30.300 -0.105 0.000 1.256 669 R HN 0.625 nan 8.270 nan 0.000 0.550 670 G N -0.045 108.695 108.800 -0.100 0.000 2.157 670 G HA2 -0.169 3.793 3.960 0.004 0.000 0.248 670 G HA3 -0.169 3.793 3.960 0.004 0.000 0.248 670 G C 0.136 174.878 174.900 -0.263 0.000 0.979 670 G CA 0.075 45.106 45.100 -0.115 0.000 0.650 670 G HN 0.803 nan 8.290 nan 0.000 0.529 671 G N -2.446 106.079 108.800 -0.460 0.000 2.320 671 G HA2 0.535 4.498 3.960 0.004 0.000 0.297 671 G HA3 0.535 4.498 3.960 0.004 0.000 0.297 671 G C -0.906 173.643 174.900 -0.585 0.000 1.344 671 G CA 0.391 44.997 45.100 -0.823 0.000 0.851 671 G HN 1.799 nan 8.290 nan 0.000 0.567 672 C N 2.349 121.354 119.300 -0.493 0.000 3.226 672 C HA 0.576 5.038 4.460 0.004 0.000 0.365 672 C C -2.489 172.396 174.990 -0.177 0.000 1.027 672 C CA -1.073 57.803 59.018 -0.237 0.000 1.319 672 C CB 0.408 28.062 27.740 -0.145 0.000 1.718 672 C HN 0.697 nan 8.230 nan 0.000 0.554 673 P HA 0.373 nan 4.420 nan 0.000 0.265 673 P C -0.543 176.647 177.300 -0.183 0.000 1.193 673 P CA 0.742 63.449 63.100 -0.654 0.000 0.765 673 P CB 1.043 32.108 31.700 -1.059 0.000 0.823 674 A N 2.371 125.158 122.820 -0.055 0.000 2.517 674 A HA 0.386 4.708 4.320 0.004 0.000 0.297 674 A C -1.110 176.535 177.584 0.102 0.000 1.050 674 A CA -0.579 51.520 52.037 0.104 0.000 0.694 674 A CB 1.283 20.481 19.000 0.330 0.000 1.277 674 A HN 0.460 nan 8.150 nan 0.000 0.400 675 D N 1.975 122.424 120.400 0.081 0.000 2.428 675 D HA 0.139 4.781 4.640 0.004 0.000 0.221 675 D C 0.813 177.252 176.300 0.233 0.000 1.123 675 D CA -0.457 53.624 54.000 0.135 0.000 0.869 675 D CB 0.358 41.188 40.800 0.049 0.000 1.032 675 D HN 0.600 nan 8.370 nan 0.000 0.506 676 W N 3.942 125.286 121.300 0.072 0.000 2.321 676 W HA -0.266 4.397 4.660 0.004 0.000 0.306 676 W C 1.714 178.275 176.519 0.071 0.000 1.217 676 W CA 1.132 58.509 57.345 0.054 0.000 1.257 676 W CB 0.048 29.519 29.460 0.017 0.000 1.145 676 W HN 0.307 nan 8.180 nan 0.000 0.509 677 V N -0.406 119.835 119.914 0.545 0.000 2.453 677 V HA -0.320 3.802 4.120 0.004 0.000 0.252 677 V C 1.482 177.712 176.094 0.227 0.000 1.068 677 V CA 2.104 64.662 62.300 0.429 0.000 1.070 677 V CB -0.876 31.195 31.823 0.413 0.000 0.664 677 V HN 0.330 nan 8.190 nan 0.000 0.461 678 W N -1.695 119.603 121.300 -0.003 0.000 2.683 678 W HA 0.261 4.923 4.660 0.004 0.000 0.267 678 W C 2.138 178.561 176.519 -0.160 0.000 1.243 678 W CA -0.168 57.141 57.345 -0.059 0.000 1.380 678 W CB -0.095 29.353 29.460 -0.020 0.000 1.063 678 W HN 0.063 nan 8.180 nan 0.000 0.599 679 I N 0.055 120.608 120.570 -0.027 0.000 2.252 679 I HA -0.101 4.071 4.170 0.004 0.000 0.245 679 I C 0.723 176.653 176.117 -0.312 0.000 1.102 679 I CA 0.857 62.009 61.300 -0.246 0.000 1.385 679 I CB -1.583 36.196 38.000 -0.368 0.000 1.064 679 I HN -0.421 nan 8.210 nan 0.000 0.414 680 V N 3.878 123.511 119.914 -0.468 0.000 2.529 680 V HA 0.042 4.165 4.120 0.004 0.000 0.292 680 V C -1.887 174.031 176.094 -0.294 0.000 1.028 680 V CA -0.980 61.029 62.300 -0.486 0.000 1.074 680 V CB -0.090 31.210 31.823 -0.871 0.000 0.958 680 V HN 0.143 nan 8.190 nan 0.000 0.481 681 P HA 0.096 nan 4.420 nan 0.000 0.267 681 P C -1.840 175.328 177.300 -0.221 0.000 1.200 681 P CA -1.019 61.953 63.100 -0.213 0.000 0.772 681 P CB 0.045 31.615 31.700 -0.216 0.000 0.855 682 P HA -0.006 nan 4.420 nan 0.000 0.247 682 P C -0.070 177.117 177.300 -0.189 0.000 1.225 682 P CA 1.081 64.063 63.100 -0.197 0.000 0.768 682 P CB -0.034 31.545 31.700 -0.201 0.000 1.020 683 M N -4.832 114.622 119.600 -0.244 0.000 2.569 683 M HA 0.485 4.967 4.480 0.004 0.000 0.279 683 M C -0.367 175.811 176.300 -0.202 0.000 1.253 683 M CA -0.608 54.562 55.300 -0.216 0.000 0.867 683 M CB 1.815 34.267 32.600 -0.247 0.000 1.727 683 M HN -0.357 nan 8.290 nan 0.000 0.467 684 S N 0.429 116.065 115.700 -0.107 0.000 3.477 684 S HA -0.199 4.273 4.470 0.004 0.000 0.357 684 S C 1.137 175.700 174.600 -0.061 0.000 1.083 684 S CA 0.953 59.129 58.200 -0.041 0.000 1.042 684 S CB -2.100 61.147 63.200 0.077 0.000 0.911 684 S HN 1.224 nan 8.310 nan 0.000 0.490 685 G N 2.416 111.156 108.800 -0.100 0.000 2.681 685 G HA2 -0.378 3.585 3.960 0.004 0.000 0.220 685 G HA3 -0.378 3.585 3.960 0.004 0.000 0.220 685 G C 1.472 176.246 174.900 -0.210 0.000 1.210 685 G CA 1.732 46.782 45.100 -0.084 0.000 0.783 685 G HN 1.327 nan 8.290 nan 0.000 0.609 686 S N 0.756 116.070 115.700 -0.643 0.000 2.547 686 S HA 0.027 4.499 4.470 0.004 0.000 0.235 686 S C 2.054 176.616 174.600 -0.062 0.000 0.980 686 S CA 1.023 58.713 58.200 -0.851 0.000 0.941 686 S CB -0.429 62.057 63.200 -1.190 0.000 0.763 686 S HN 0.804 nan 8.310 nan 0.000 0.532 687 I N 0.705 121.286 120.570 0.018 0.000 3.810 687 I HA 0.264 4.436 4.170 0.004 0.000 0.322 687 I C 0.273 176.531 176.117 0.234 0.000 1.288 687 I CA -0.358 61.032 61.300 0.151 0.000 1.143 687 I CB -0.616 37.472 38.000 0.147 0.000 1.012 687 I HN 0.205 nan 8.210 nan 0.000 0.423 688 T N -1.822 112.861 114.554 0.215 0.000 2.888 688 T HA 0.466 4.818 4.350 0.004 0.000 0.284 688 T C -1.586 173.290 174.700 0.294 0.000 1.017 688 T CA -1.908 60.328 62.100 0.227 0.000 1.022 688 T CB 1.933 70.881 68.868 0.133 0.000 1.013 688 T HN -0.096 nan 8.240 nan 0.000 0.465 689 P HA -0.097 nan 4.420 nan 0.000 0.220 689 P C 1.818 179.318 177.300 0.333 0.000 1.148 689 P CA 1.049 64.342 63.100 0.323 0.000 0.803 689 P CB -0.326 31.509 31.700 0.224 0.000 0.782 690 V N -3.349 116.707 119.914 0.237 0.000 2.490 690 V HA -0.228 3.894 4.120 0.004 0.000 0.250 690 V C 2.397 178.559 176.094 0.114 0.000 1.061 690 V CA 1.421 63.820 62.300 0.165 0.000 1.064 690 V CB -2.332 29.506 31.823 0.024 0.000 0.670 690 V HN -0.101 nan 8.190 nan 0.000 0.461 691 F N 1.827 121.741 119.950 -0.059 0.000 2.154 691 F HA -0.195 4.334 4.527 0.003 0.000 0.301 691 F C 2.440 178.357 175.800 0.194 0.000 1.087 691 F CA 2.330 60.305 58.000 -0.042 0.000 1.274 691 F CB -0.297 38.562 39.000 -0.235 0.000 1.009 691 F HN 0.286 nan 8.300 nan 0.000 0.485 692 H N -0.996 118.396 119.070 0.537 0.000 2.533 692 H HA 0.115 4.673 4.556 0.004 0.000 0.271 692 H C 0.228 175.798 175.328 0.403 0.000 1.000 692 H CA 0.176 56.496 56.048 0.454 0.000 1.149 692 H CB -0.174 29.838 29.762 0.418 0.000 1.375 692 H HN 0.255 nan 8.280 nan 0.000 0.582 693 Q N 1.957 122.033 119.800 0.460 0.000 2.340 693 Q HA 0.155 4.498 4.340 0.004 0.000 0.259 693 Q C -0.537 175.702 176.000 0.398 0.000 0.964 693 Q CA -0.390 55.639 55.803 0.378 0.000 0.900 693 Q CB 0.779 29.706 28.738 0.315 0.000 1.228 693 Q HN 0.239 nan 8.270 nan 0.000 0.449 694 E N 3.542 123.926 120.200 0.307 0.000 2.383 694 E HA 0.286 4.638 4.350 0.004 0.000 0.264 694 E C -0.467 176.279 176.600 0.244 0.000 1.050 694 E CA 0.245 56.789 56.400 0.240 0.000 0.896 694 E CB 0.847 30.676 29.700 0.216 0.000 0.982 694 E HN 0.603 nan 8.360 nan 0.000 0.424 695 M N 2.208 121.956 119.600 0.246 0.000 2.593 695 M HA 0.432 4.915 4.480 0.004 0.000 0.290 695 M C -1.091 175.340 176.300 0.217 0.000 1.244 695 M CA -0.718 54.745 55.300 0.273 0.000 0.857 695 M CB 1.797 34.604 32.600 0.344 0.000 1.738 695 M HN 0.225 nan 8.290 nan 0.000 0.461 696 L N 1.476 122.838 121.223 0.232 0.000 2.341 696 L HA 0.538 4.880 4.340 0.004 0.000 0.278 696 L C -0.709 176.234 176.870 0.122 0.000 1.005 696 L CA -0.472 54.500 54.840 0.220 0.000 0.818 696 L CB 1.822 44.083 42.059 0.336 0.000 1.259 696 L HN 0.728 nan 8.230 nan 0.000 0.418 697 N N 2.791 121.567 118.700 0.127 0.000 2.372 697 N HA 0.575 5.317 4.740 0.004 0.000 0.285 697 N C -1.731 173.850 175.510 0.118 0.000 1.008 697 N CA -0.386 52.670 53.050 0.010 0.000 0.880 697 N CB 1.485 40.001 38.487 0.048 0.000 1.239 697 N HN 0.496 nan 8.380 nan 0.000 0.484 698 Y N -0.037 120.285 120.300 0.036 0.000 2.689 698 Y HA 0.501 5.054 4.550 0.004 0.000 0.333 698 Y C -1.374 174.531 175.900 0.009 0.000 1.208 698 Y CA -1.362 56.754 58.100 0.027 0.000 1.055 698 Y CB 0.843 39.329 38.460 0.043 0.000 1.304 698 Y HN 0.213 nan 8.280 nan 0.000 0.455 699 R N 1.797 122.428 120.500 0.218 0.000 2.343 699 R HA 0.706 5.049 4.340 0.004 0.000 0.320 699 R C -1.397 174.977 176.300 0.124 0.000 0.956 699 R CA -0.584 55.576 56.100 0.100 0.000 0.836 699 R CB 1.456 31.785 30.300 0.049 0.000 1.151 699 R HN 0.626 nan 8.270 nan 0.000 0.450 700 L N 1.667 122.935 121.223 0.075 0.000 2.330 700 L HA 0.618 4.961 4.340 0.004 0.000 0.271 700 L C 0.310 177.190 176.870 0.017 0.000 1.013 700 L CA -0.919 53.961 54.840 0.066 0.000 0.816 700 L CB 2.215 44.314 42.059 0.067 0.000 1.287 700 L HN 0.660 nan 8.230 nan 0.000 0.435 701 T N -1.325 113.248 114.554 0.032 0.000 2.912 701 T HA 0.608 4.960 4.350 0.004 0.000 0.288 701 T C -2.668 172.073 174.700 0.069 0.000 1.030 701 T CA -2.225 59.884 62.100 0.015 0.000 1.020 701 T CB 1.684 70.566 68.868 0.023 0.000 1.056 701 T HN 0.202 nan 8.240 nan 0.000 0.480 702 P HA 0.326 nan 4.420 nan 0.000 0.269 702 P C -0.554 176.648 177.300 -0.164 0.000 1.217 702 P CA -0.178 62.879 63.100 -0.072 0.000 0.783 702 P CB 0.421 32.067 31.700 -0.091 0.000 0.898 703 S N -0.325 115.217 115.700 -0.263 0.000 2.565 703 S HA 0.615 5.088 4.470 0.004 0.000 0.269 703 S C -1.415 172.917 174.600 -0.447 0.000 1.153 703 S CA -0.854 57.163 58.200 -0.306 0.000 0.835 703 S CB 0.622 63.732 63.200 -0.150 0.000 1.122 703 S HN 0.129 nan 8.310 nan 0.000 0.462 704 F N 1.509 121.372 119.950 -0.145 0.000 2.410 704 F HA 0.588 5.117 4.527 0.004 0.000 0.349 704 F C 0.809 176.477 175.800 -0.220 0.000 1.117 704 F CA -0.212 57.690 58.000 -0.164 0.000 1.104 704 F CB 1.291 40.157 39.000 -0.225 0.000 1.122 704 F HN 0.504 nan 8.300 nan 0.000 0.483 705 E N 2.485 122.672 120.200 -0.021 0.000 2.299 705 E HA 0.292 4.644 4.350 0.004 0.000 0.265 705 E C -1.243 175.267 176.600 -0.150 0.000 0.911 705 E CA -0.929 55.385 56.400 -0.143 0.000 0.789 705 E CB 1.917 31.587 29.700 -0.049 0.000 1.246 705 E HN 0.458 nan 8.360 nan 0.000 0.427 706 Y N 0.827 121.141 120.300 0.023 0.000 2.301 706 Y HA 0.169 4.721 4.550 0.004 0.000 0.328 706 Y C 1.050 176.940 175.900 -0.016 0.000 1.242 706 Y CA -0.126 57.975 58.100 0.003 0.000 1.323 706 Y CB 0.980 39.432 38.460 -0.013 0.000 1.266 706 Y HN 0.285 nan 8.280 nan 0.000 0.527 707 Q N 1.920 121.801 119.800 0.135 0.000 2.456 707 Q HA 0.567 4.910 4.340 0.004 0.000 0.284 707 Q C -3.054 172.912 176.000 -0.057 0.000 1.061 707 Q CA -2.398 53.418 55.803 0.021 0.000 0.799 707 Q CB 2.045 30.778 28.738 -0.008 0.000 1.445 707 Q HN 0.328 nan 8.270 nan 0.000 0.411 708 P HA 0.083 nan 4.420 nan 0.000 0.271 708 P C -0.767 176.312 177.300 -0.367 0.000 1.218 708 P CA -0.084 62.897 63.100 -0.199 0.000 0.780 708 P CB 0.511 32.111 31.700 -0.167 0.000 0.901 709 D N 3.675 123.749 120.400 -0.543 0.000 2.488 709 D HA -0.022 4.621 4.640 0.004 0.000 0.238 709 D C -0.939 174.716 176.300 -1.075 0.000 1.138 709 D CA -0.781 52.591 54.000 -1.047 0.000 0.873 709 D CB 0.611 40.424 40.800 -1.646 0.000 1.183 709 D HN 0.308 nan 8.370 nan 0.000 0.458 710 P HA -0.152 nan 4.420 nan 0.000 0.216 710 P C 1.409 178.149 177.300 -0.933 0.000 1.150 710 P CA 1.213 63.692 63.100 -1.034 0.000 0.837 710 P CB -0.165 30.666 31.700 -1.449 0.000 0.786 711 W N 0.568 121.394 121.300 -0.789 0.000 2.538 711 W HA 0.065 4.728 4.660 0.004 0.000 0.254 711 W C 1.239 177.752 176.519 -0.011 0.000 1.249 711 W CA 0.399 57.581 57.345 -0.272 0.000 1.253 711 W CB -2.050 27.417 29.460 0.013 0.000 1.130 711 W HN -0.136 nan 8.180 nan 0.000 0.618 712 N N 0.158 118.718 118.700 -0.232 0.000 2.373 712 N HA -0.014 4.728 4.740 0.004 0.000 0.181 712 N C 1.394 176.880 175.510 -0.040 0.000 1.082 712 N CA 1.778 54.795 53.050 -0.054 0.000 0.885 712 N CB 0.032 38.428 38.487 -0.152 0.000 0.977 712 N HN 0.477 nan 8.380 nan 0.000 0.462 713 T N -3.868 110.632 114.554 -0.091 0.000 2.958 713 T HA 0.059 4.411 4.350 0.004 0.000 0.256 713 T C 0.517 175.224 174.700 0.012 0.000 0.983 713 T CA -0.202 61.870 62.100 -0.046 0.000 0.924 713 T CB -0.109 68.702 68.868 -0.095 0.000 1.136 713 T HN 0.025 nan 8.240 nan 0.000 0.506 714 H N 1.940 120.953 119.070 -0.095 0.000 2.964 714 H HA 0.413 4.972 4.556 0.004 0.000 0.328 714 H C -0.442 174.854 175.328 -0.054 0.000 1.030 714 H CA -0.224 55.763 56.048 -0.102 0.000 1.445 714 H CB 0.494 30.170 29.762 -0.143 0.000 1.449 714 H HN 0.063 nan 8.280 nan 0.000 0.581 715 V N 7.413 126.936 119.914 -0.651 0.000 2.356 715 V HA 0.002 4.125 4.120 0.004 0.000 0.258 715 V C -0.145 175.489 176.094 -0.765 0.000 1.065 715 V CA -0.475 61.549 62.300 -0.460 0.000 0.935 715 V CB -0.786 30.878 31.823 -0.264 0.000 1.061 715 V HN 0.716 nan 8.190 nan 0.000 0.484 716 W N 4.779 125.863 121.300 -0.361 0.000 2.181 716 W HA 0.258 4.920 4.660 0.004 0.000 0.335 716 W C 1.332 177.789 176.519 -0.104 0.000 1.310 716 W CA -0.215 57.036 57.345 -0.157 0.000 1.226 716 W CB 0.636 30.114 29.460 0.030 0.000 1.155 716 W HN 0.480 nan 8.180 nan 0.000 0.565 717 K N 2.009 122.515 120.400 0.177 0.000 2.350 717 K HA 0.400 4.722 4.320 0.004 0.000 0.196 717 K C 0.745 177.423 176.600 0.130 0.000 1.084 717 K CA 0.528 56.875 56.287 0.101 0.000 0.967 717 K CB 0.612 33.136 32.500 0.041 0.000 0.950 717 K HN 0.694 nan 8.250 nan 0.000 0.512 718 G N 0.000 108.920 108.800 0.199 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 45.182 45.100 0.137 0.000 0.502 718 G HN 0.000 nan 8.290 nan 0.000 0.925