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 3nln_1_A DATA FIRST_RESID 299 DATA SEQUENCE RFLKVKNWET DVVLTDTLHL KSTLETGCTE HICMGSIMLP XXXXXXXXXX DATA SEQUENCE XTKDQLFPLA KEFLDQYYSS IKRFGSKAHM DRLEEVNKEI ESTSTYQLKD DATA SEQUENCE TELIYGAKHA WRNASRCVGR IQWSKLQVFD ARDCTTAHGM FNYICNHVKY DATA SEQUENCE ATNKGNLRSA ITIFPQRTDG KHDFRVWNSQ LIRYAGYKQP DGSTLGDPAN DATA SEQUENCE VQFTEICIQQ GWKAPRGRFD VLPLLLQANG NDPELFQIPP ELVLEVPIRH DATA SEQUENCE PKFDWFKDLG LKWYGLPAVS NMLLEIGGLE FSACPFSGWY MGTEIGVRDY DATA SEQUENCE CDNSRYNILE EVAKKMDLDM RKTSSLWKDQ ALVEINIAVL YSFQSDKVTI DATA SEQUENCE VDHHSATESF IKHMENEYRC RGGCPADWVW IVPPMSGSIT PVFHQEMLNY DATA SEQUENCE RLTPSFEYQP DPWNTHVW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 299 R HA 0.000 nan 4.340 nan 0.000 0.208 299 R C 0.000 176.259 176.300 -0.068 0.000 0.893 299 R CA 0.000 56.018 56.100 -0.137 0.000 0.921 299 R CB 0.000 30.082 30.300 -0.364 0.000 0.687 300 F N 3.354 123.362 119.950 0.096 0.000 2.495 300 F HA 0.419 3.548 4.527 -2.331 0.000 0.365 300 F C 0.089 175.950 175.800 0.102 0.000 1.090 300 F CA 0.039 58.108 58.000 0.116 0.000 1.235 300 F CB 0.562 39.595 39.000 0.055 0.000 1.119 300 F HN 0.048 nan 8.300 nan 0.000 0.562 301 L N 4.435 125.830 121.223 0.286 0.000 2.365 301 L HA 0.474 3.415 4.340 -2.330 0.000 0.273 301 L C -0.463 176.486 176.870 0.131 0.000 1.000 301 L CA -1.013 53.892 54.840 0.109 0.000 0.819 301 L CB 2.059 44.052 42.059 -0.110 0.000 1.284 301 L HN 0.553 nan 8.230 nan 0.000 0.418 302 K N 2.722 123.169 120.400 0.078 0.000 2.138 302 K HA 0.665 3.587 4.320 -2.330 0.000 0.263 302 K C -0.922 175.691 176.600 0.022 0.000 0.965 302 K CA -0.733 55.580 56.287 0.044 0.000 0.868 302 K CB 2.703 35.208 32.500 0.008 0.000 1.083 302 K HN 0.391 nan 8.250 nan 0.000 0.443 303 V N -0.777 119.119 119.914 -0.029 0.000 2.604 303 V HA 0.534 3.256 4.120 -2.330 0.000 0.305 303 V C -0.596 175.433 176.094 -0.108 0.000 1.043 303 V CA -1.025 61.251 62.300 -0.041 0.000 0.888 303 V CB 1.552 33.345 31.823 -0.049 0.000 0.995 303 V HN 0.752 nan 8.190 nan 0.000 0.429 304 K N 3.297 123.643 120.400 -0.091 0.000 2.259 304 K HA 0.442 3.364 4.320 -2.330 0.000 0.252 304 K C -0.765 175.735 176.600 -0.167 0.000 0.936 304 K CA -0.670 55.471 56.287 -0.243 0.000 0.810 304 K CB 1.679 33.876 32.500 -0.506 0.000 1.143 304 K HN 0.896 nan 8.250 nan 0.000 0.427 305 N N 3.958 122.558 118.700 -0.167 0.000 2.426 305 N HA 0.088 3.430 4.740 -2.330 0.000 0.257 305 N C -0.331 175.136 175.510 -0.073 0.000 1.002 305 N CA -0.292 52.760 53.050 0.004 0.000 0.942 305 N CB 0.503 39.010 38.487 0.035 0.000 1.112 305 N HN 0.670 nan 8.380 nan 0.000 0.499 306 W N 2.058 123.432 121.300 0.123 0.000 3.047 306 W HA 0.162 3.424 4.660 -2.331 0.000 0.250 306 W C 1.991 178.557 176.519 0.078 0.000 1.314 306 W CA -0.186 57.224 57.345 0.108 0.000 1.540 306 W CB 0.400 29.947 29.460 0.145 0.000 1.127 306 W HN 0.655 nan 8.180 nan 0.000 0.679 307 E N -0.325 120.000 120.200 0.208 0.000 2.201 307 E HA -0.103 2.849 4.350 -2.330 0.000 0.193 307 E C 1.930 178.543 176.600 0.021 0.000 0.957 307 E CA 1.648 58.074 56.400 0.043 0.000 0.858 307 E CB 0.188 29.843 29.700 -0.075 0.000 0.816 307 E HN 0.212 nan 8.360 nan 0.000 0.475 308 T N -3.160 111.405 114.554 0.018 0.000 2.990 308 T HA 0.139 3.091 4.350 -2.330 0.000 0.250 308 T C 0.280 174.952 174.700 -0.047 0.000 1.041 308 T CA 0.574 62.668 62.100 -0.011 0.000 1.010 308 T CB 0.212 69.078 68.868 -0.004 0.000 1.003 308 T HN 0.069 nan 8.240 nan 0.000 0.499 309 D N -0.095 120.251 120.400 -0.089 0.000 3.028 309 D HA -0.120 3.121 4.640 -2.330 0.000 0.207 309 D C -0.271 175.934 176.300 -0.159 0.000 1.100 309 D CA 0.670 54.574 54.000 -0.160 0.000 0.995 309 D CB -1.925 38.803 40.800 -0.119 0.000 1.108 309 D HN 0.451 nan 8.370 nan 0.000 0.421 310 V N 0.902 120.743 119.914 -0.122 0.000 2.529 310 V HA 0.192 2.914 4.120 -2.330 0.000 0.292 310 V C 0.800 176.799 176.094 -0.158 0.000 1.028 310 V CA 0.023 62.253 62.300 -0.117 0.000 1.074 310 V CB 1.343 33.115 31.823 -0.084 0.000 0.958 310 V HN 0.014 nan 8.190 nan 0.000 0.481 311 V N 7.189 127.012 119.914 -0.151 0.000 2.448 311 V HA 0.511 3.233 4.120 -2.330 0.000 0.295 311 V C -0.134 175.868 176.094 -0.153 0.000 1.025 311 V CA -0.526 61.677 62.300 -0.161 0.000 0.859 311 V CB 1.541 33.278 31.823 -0.144 0.000 0.988 311 V HN 0.616 nan 8.190 nan 0.000 0.431 312 L N 3.441 124.539 121.223 -0.209 0.000 2.342 312 L HA 0.689 3.631 4.340 -2.330 0.000 0.271 312 L C 0.043 176.862 176.870 -0.086 0.000 1.008 312 L CA -0.426 54.265 54.840 -0.248 0.000 0.818 312 L CB 2.377 43.994 42.059 -0.737 0.000 1.296 312 L HN 0.535 nan 8.230 nan 0.000 0.427 313 T N 0.181 114.801 114.554 0.110 0.000 2.771 313 T HA 0.202 3.153 4.350 -2.330 0.000 0.281 313 T C -0.749 174.209 174.700 0.429 0.000 0.982 313 T CA -0.444 61.783 62.100 0.212 0.000 0.978 313 T CB 1.346 70.286 68.868 0.119 0.000 0.930 313 T HN 0.433 nan 8.240 nan 0.000 0.447 314 D N 2.387 123.051 120.400 0.439 0.000 2.329 314 D HA 0.217 3.459 4.640 -2.330 0.000 0.232 314 D C 0.801 177.298 176.300 0.329 0.000 1.088 314 D CA -0.324 53.918 54.000 0.403 0.000 0.835 314 D CB 1.474 42.535 40.800 0.435 0.000 1.078 314 D HN 0.631 nan 8.370 nan 0.000 0.495 315 T N 1.029 115.670 114.554 0.144 0.000 2.985 315 T HA -0.023 2.928 4.350 -2.330 0.000 0.254 315 T C 1.774 176.329 174.700 -0.241 0.000 1.021 315 T CA -0.263 61.814 62.100 -0.038 0.000 0.957 315 T CB 0.191 69.067 68.868 0.013 0.000 1.047 315 T HN 0.250 nan 8.240 nan 0.000 0.511 316 L N 2.976 124.110 121.223 -0.148 0.000 2.201 316 L HA -0.023 2.919 4.340 -2.330 0.000 0.212 316 L C 2.559 179.234 176.870 -0.324 0.000 1.105 316 L CA 1.636 56.375 54.840 -0.168 0.000 0.775 316 L CB -0.844 41.178 42.059 -0.062 0.000 0.913 316 L HN 0.547 nan 8.230 nan 0.000 0.440 317 H N -0.976 117.726 119.070 -0.613 0.000 2.456 317 H HA -0.154 3.004 4.556 -2.331 0.000 0.296 317 H C 1.909 176.941 175.328 -0.495 0.000 1.079 317 H CA 1.634 57.033 56.048 -1.081 0.000 1.322 317 H CB -0.799 28.285 29.762 -1.130 0.000 1.388 317 H HN 0.437 nan 8.280 nan 0.000 0.538 318 L N 0.517 121.182 121.223 -0.931 0.000 2.265 318 L HA -0.095 2.847 4.340 -2.330 0.000 0.215 318 L C 2.003 178.692 176.870 -0.303 0.000 1.117 318 L CA 1.190 55.684 54.840 -0.576 0.000 0.782 318 L CB -0.253 41.464 42.059 -0.571 0.000 0.914 318 L HN 0.155 nan 8.230 nan 0.000 0.441 319 K N -0.371 119.877 120.400 -0.254 0.000 2.437 319 K HA 0.067 2.989 4.320 -2.330 0.000 0.198 319 K C 0.767 177.328 176.600 -0.065 0.000 1.024 319 K CA -0.186 56.022 56.287 -0.131 0.000 1.148 319 K CB 0.313 32.752 32.500 -0.101 0.000 0.860 319 K HN 0.087 nan 8.250 nan 0.000 0.515 320 S N -0.272 115.383 115.700 -0.076 0.000 2.565 320 S HA 0.073 3.145 4.470 -2.330 0.000 0.276 320 S C 0.901 175.509 174.600 0.013 0.000 1.326 320 S CA -0.184 58.028 58.200 0.020 0.000 1.045 320 S CB 1.435 64.672 63.200 0.061 0.000 0.918 320 S HN 0.155 nan 8.310 nan 0.000 0.505 321 T N 4.032 118.607 114.554 0.035 0.000 3.098 321 T HA 0.342 3.294 4.350 -2.330 0.000 0.246 321 T C 0.580 175.298 174.700 0.030 0.000 0.983 321 T CA -0.068 62.045 62.100 0.023 0.000 1.094 321 T CB -0.345 68.535 68.868 0.019 0.000 1.035 321 T HN 0.594 nan 8.240 nan 0.000 0.456 322 L N 2.221 123.467 121.223 0.039 0.000 2.472 322 L HA 0.365 3.307 4.340 -2.330 0.000 0.260 322 L C 0.421 177.318 176.870 0.045 0.000 1.209 322 L CA -0.235 54.627 54.840 0.036 0.000 0.817 322 L CB 0.361 42.438 42.059 0.030 0.000 1.106 322 L HN 0.271 nan 8.230 nan 0.000 0.479 323 E N -0.430 119.794 120.200 0.039 0.000 2.277 323 E HA 0.122 3.074 4.350 -2.330 0.000 0.274 323 E C 0.409 177.037 176.600 0.046 0.000 1.022 323 E CA -0.043 56.382 56.400 0.041 0.000 0.853 323 E CB 1.531 31.252 29.700 0.034 0.000 1.086 323 E HN 0.694 nan 8.360 nan 0.000 0.397 324 T N -0.850 113.735 114.554 0.052 0.000 3.054 324 T HA 0.157 3.109 4.350 -2.330 0.000 0.259 324 T C 1.399 176.128 174.700 0.048 0.000 1.092 324 T CA 0.503 62.636 62.100 0.055 0.000 1.121 324 T CB 0.158 69.066 68.868 0.066 0.000 0.912 324 T HN 0.773 nan 8.240 nan 0.000 0.489 325 G N 0.412 109.238 108.800 0.044 0.000 2.279 325 G HA2 -0.255 2.307 3.960 -2.330 0.000 0.223 325 G HA3 -0.255 2.307 3.960 -2.330 0.000 0.223 325 G C 0.390 175.316 174.900 0.043 0.000 1.015 325 G CA -0.193 44.933 45.100 0.044 0.000 0.621 325 G HN 0.751 nan 8.290 nan 0.000 0.506 326 C N 1.705 121.031 119.300 0.043 0.000 2.500 326 C HA 0.836 3.898 4.460 -2.330 0.000 0.367 326 C C 1.124 176.133 174.990 0.031 0.000 1.283 326 C CA 0.693 59.733 59.018 0.038 0.000 2.456 326 C CB 0.835 28.596 27.740 0.035 0.000 2.457 326 C HN 1.091 nan 8.230 nan 0.000 0.632 327 T N -1.701 112.869 114.554 0.026 0.000 2.696 327 T HA 0.380 3.331 4.350 -2.330 0.000 0.291 327 T C 0.281 174.961 174.700 -0.034 0.000 1.095 327 T CA -0.459 61.648 62.100 0.011 0.000 1.026 327 T CB 0.964 69.861 68.868 0.047 0.000 1.390 327 T HN 0.471 nan 8.240 nan 0.000 0.513 328 E N -0.164 119.966 120.200 -0.116 0.000 2.265 328 E HA -0.051 2.901 4.350 -2.330 0.000 0.196 328 E C 1.538 177.970 176.600 -0.280 0.000 0.996 328 E CA 1.251 57.507 56.400 -0.240 0.000 0.832 328 E CB -0.198 29.269 29.700 -0.389 0.000 0.756 328 E HN 0.574 nan 8.360 nan 0.000 0.491 329 H N -1.461 117.614 119.070 0.008 0.000 2.648 329 H HA 0.391 3.548 4.556 -2.331 0.000 0.265 329 H C 0.156 175.488 175.328 0.006 0.000 0.961 329 H CA 0.188 56.239 56.048 0.006 0.000 1.185 329 H CB 1.051 30.817 29.762 0.007 0.000 1.449 329 H HN 0.093 nan 8.280 nan 0.000 0.523 330 I N 0.354 120.982 120.570 0.098 0.000 2.743 330 I HA 0.167 2.938 4.170 -2.330 0.000 0.292 330 I C -1.283 174.858 176.117 0.041 0.000 1.343 330 I CA -0.672 60.668 61.300 0.066 0.000 1.038 330 I CB 2.026 40.067 38.000 0.068 0.000 1.311 330 I HN -0.003 nan 8.210 nan 0.000 0.426 331 C N 7.643 126.962 119.300 0.032 0.000 2.295 331 C HA 0.554 3.616 4.460 -2.330 0.000 0.331 331 C C 0.785 175.797 174.990 0.037 0.000 1.280 331 C CA -0.461 58.574 59.018 0.028 0.000 1.746 331 C CB 0.605 28.354 27.740 0.014 0.000 2.328 331 C HN 0.868 nan 8.230 nan 0.000 0.521 332 M N 4.610 124.237 119.600 0.045 0.000 2.576 332 M HA 0.185 3.266 4.480 -2.330 0.000 0.322 332 M C 1.849 178.191 176.300 0.070 0.000 1.184 332 M CA 0.099 55.431 55.300 0.054 0.000 0.967 332 M CB 0.171 32.802 32.600 0.052 0.000 1.372 332 M HN 1.025 nan 8.290 nan 0.000 0.509 333 G N 1.072 109.915 108.800 0.071 0.000 2.499 333 G HA2 -0.211 2.350 3.960 -2.330 0.000 0.221 333 G HA3 -0.211 2.350 3.960 -2.330 0.000 0.221 333 G C 1.349 176.335 174.900 0.144 0.000 1.109 333 G CA 1.479 46.638 45.100 0.098 0.000 0.749 333 G HN 0.577 nan 8.290 nan 0.000 0.568 334 S N -0.280 115.496 115.700 0.127 0.000 2.568 334 S HA 0.371 3.443 4.470 -2.330 0.000 0.232 334 S C 0.563 175.252 174.600 0.148 0.000 0.975 334 S CA -0.704 57.590 58.200 0.156 0.000 0.949 334 S CB 0.148 63.416 63.200 0.113 0.000 0.829 334 S HN 0.011 nan 8.310 nan 0.000 0.479 335 I N 2.694 123.339 120.570 0.125 0.000 2.533 335 I HA 0.172 2.944 4.170 -2.330 0.000 0.284 335 I C 1.720 177.927 176.117 0.151 0.000 1.109 335 I CA -0.051 61.315 61.300 0.110 0.000 1.412 335 I CB -0.268 37.778 38.000 0.076 0.000 1.396 335 I HN 0.291 nan 8.210 nan 0.000 0.543 336 M N 5.569 125.260 119.600 0.152 0.000 2.117 336 M HA -0.073 3.009 4.480 -2.330 0.000 0.262 336 M C 0.462 176.804 176.300 0.069 0.000 1.065 336 M CA 1.811 57.224 55.300 0.189 0.000 1.114 336 M CB -0.100 32.593 32.600 0.155 0.000 1.361 336 M HN 0.392 nan 8.290 nan 0.000 0.408 337 L N 1.218 122.456 121.223 0.025 0.000 2.445 337 L HA 0.352 3.294 4.340 -2.330 0.000 0.252 337 L C -2.154 174.741 176.870 0.040 0.000 1.105 337 L CA -1.676 53.171 54.840 0.012 0.000 0.943 337 L CB 0.104 42.138 42.059 -0.042 0.000 1.277 337 L HN 0.033 nan 8.230 nan 0.000 0.465 351 K N 0.244 120.666 120.400 0.036 0.000 2.097 351 K HA -0.053 2.868 4.320 -2.330 0.000 0.205 351 K C 1.109 177.747 176.600 0.064 0.000 1.050 351 K CA 1.548 57.862 56.287 0.045 0.000 0.938 351 K CB -0.141 32.368 32.500 0.016 0.000 0.718 351 K HN 0.412 nan 8.250 nan 0.000 0.442 352 D N 0.931 121.361 120.400 0.051 0.000 2.178 352 D HA -0.120 3.121 4.640 -2.330 0.000 0.202 352 D C 1.817 178.160 176.300 0.072 0.000 0.974 352 D CA 1.111 55.148 54.000 0.061 0.000 0.841 352 D CB 0.016 40.840 40.800 0.039 0.000 0.953 352 D HN 0.195 nan 8.370 nan 0.000 0.478 353 Q N -0.578 119.258 119.800 0.060 0.000 2.187 353 Q HA -0.001 2.941 4.340 -2.330 0.000 0.199 353 Q C 1.757 177.800 176.000 0.072 0.000 0.957 353 Q CA 0.398 56.233 55.803 0.054 0.000 0.857 353 Q CB 0.138 28.899 28.738 0.039 0.000 0.929 353 Q HN 0.156 nan 8.270 nan 0.000 0.453 354 L N -0.833 120.450 121.223 0.100 0.000 2.249 354 L HA 0.029 2.971 4.340 -2.330 0.000 0.207 354 L C 1.656 178.625 176.870 0.164 0.000 1.090 354 L CA 1.236 56.156 54.840 0.133 0.000 0.802 354 L CB -0.324 41.828 42.059 0.156 0.000 0.947 354 L HN 0.125 nan 8.230 nan 0.000 0.453 355 F N 1.315 121.264 119.950 -0.001 0.000 2.146 355 F HA 0.011 3.140 4.527 -2.331 0.000 0.298 355 F C -0.594 175.198 175.800 -0.013 0.000 1.096 355 F CA 0.679 58.659 58.000 -0.033 0.000 1.275 355 F CB -1.556 37.417 39.000 -0.045 0.000 1.008 355 F HN 0.136 nan 8.300 nan 0.000 0.480 356 P HA -0.169 nan 4.420 nan 0.000 0.215 356 P C 2.140 179.366 177.300 -0.125 0.000 1.153 356 P CA 1.670 64.683 63.100 -0.146 0.000 0.853 356 P CB -0.115 31.568 31.700 -0.029 0.000 0.788 357 L N -1.060 120.141 121.223 -0.037 0.000 2.042 357 L HA -0.199 2.743 4.340 -2.330 0.000 0.210 357 L C 2.502 179.397 176.870 0.042 0.000 1.076 357 L CA 1.749 56.601 54.840 0.020 0.000 0.749 357 L CB -1.244 40.848 42.059 0.054 0.000 0.893 357 L HN -0.039 nan 8.230 nan 0.000 0.432 358 A N 0.113 122.921 122.820 -0.020 0.000 1.873 358 A HA -0.250 2.671 4.320 -2.330 0.000 0.215 358 A C 2.395 179.932 177.584 -0.078 0.000 1.186 358 A CA 1.956 53.976 52.037 -0.027 0.000 0.616 358 A CB -0.476 18.353 19.000 -0.286 0.000 0.823 358 A HN 0.326 nan 8.150 nan 0.000 0.442 359 K N -0.194 119.983 120.400 -0.371 0.000 2.032 359 K HA -0.235 2.687 4.320 -2.330 0.000 0.209 359 K C 2.132 178.681 176.600 -0.085 0.000 1.048 359 K CA 1.792 57.874 56.287 -0.341 0.000 0.927 359 K CB -0.222 31.918 32.500 -0.601 0.000 0.712 359 K HN 0.597 nan 8.250 nan 0.000 0.441 360 E N -0.186 119.989 120.200 -0.042 0.000 2.085 360 E HA -0.233 2.719 4.350 -2.330 0.000 0.194 360 E C 1.923 178.589 176.600 0.110 0.000 0.994 360 E CA 1.413 57.837 56.400 0.039 0.000 0.801 360 E CB -0.223 29.502 29.700 0.041 0.000 0.743 360 E HN 0.412 nan 8.360 nan 0.000 0.453 361 F N 1.279 121.247 119.950 0.030 0.000 2.113 361 F HA -0.113 3.017 4.527 -2.329 0.000 0.297 361 F C 2.049 177.906 175.800 0.095 0.000 1.103 361 F CA 1.226 59.273 58.000 0.078 0.000 1.248 361 F CB -0.274 38.787 39.000 0.102 0.000 0.999 361 F HN -0.029 nan 8.300 nan 0.000 0.475 362 L N 0.039 121.250 121.223 -0.021 0.000 2.093 362 L HA -0.194 2.748 4.340 -2.330 0.000 0.208 362 L C 2.118 178.964 176.870 -0.040 0.000 1.085 362 L CA 1.213 56.041 54.840 -0.019 0.000 0.755 362 L CB -0.859 41.319 42.059 0.197 0.000 0.904 362 L HN 0.097 nan 8.230 nan 0.000 0.435 363 D N 0.098 120.504 120.400 0.011 0.000 2.097 363 D HA -0.222 3.019 4.640 -2.330 0.000 0.195 363 D C 2.276 178.581 176.300 0.008 0.000 0.989 363 D CA 1.568 55.598 54.000 0.051 0.000 0.827 363 D CB -0.197 40.737 40.800 0.224 0.000 0.966 363 D HN 0.548 nan 8.370 nan 0.000 0.456 364 Q N -0.604 119.149 119.800 -0.079 0.000 2.123 364 Q HA -0.189 2.752 4.340 -2.330 0.000 0.199 364 Q C 2.194 177.994 176.000 -0.334 0.000 0.966 364 Q CA 0.926 56.655 55.803 -0.123 0.000 0.845 364 Q CB -0.690 28.022 28.738 -0.043 0.000 0.907 364 Q HN 0.347 nan 8.270 nan 0.000 0.439 365 Y N 0.850 120.692 120.300 -0.764 0.000 2.114 365 Y HA -0.273 2.880 4.550 -2.329 0.000 0.284 365 Y C 1.688 177.116 175.900 -0.786 0.000 1.143 365 Y CA 1.572 58.959 58.100 -1.187 0.000 1.135 365 Y CB -0.580 37.068 38.460 -1.353 0.000 0.980 365 Y HN 0.071 nan 8.280 nan 0.000 0.499 366 Y N -0.641 119.225 120.300 -0.723 0.000 2.274 366 Y HA -0.206 2.945 4.550 -2.330 0.000 0.290 366 Y C 3.085 178.718 175.900 -0.445 0.000 1.145 366 Y CA 1.789 59.468 58.100 -0.702 0.000 1.203 366 Y CB -0.672 37.267 38.460 -0.867 0.000 0.984 366 Y HN 0.244 nan 8.280 nan 0.000 0.533 367 S N -0.596 115.018 115.700 -0.142 0.000 2.383 367 S HA -0.191 2.881 4.470 -2.330 0.000 0.227 367 S C 2.339 176.843 174.600 -0.161 0.000 1.026 367 S CA 1.392 59.568 58.200 -0.039 0.000 0.981 367 S CB -0.633 62.565 63.200 -0.003 0.000 0.818 367 S HN 0.586 nan 8.310 nan 0.000 0.472 368 S N 2.046 117.578 115.700 -0.279 0.000 2.399 368 S HA -0.054 3.018 4.470 -2.330 0.000 0.231 368 S C 1.668 176.125 174.600 -0.238 0.000 1.022 368 S CA 1.072 59.146 58.200 -0.210 0.000 0.983 368 S CB -0.968 62.133 63.200 -0.165 0.000 0.803 368 S HN 0.820 nan 8.310 nan 0.000 0.480 369 I N -2.337 117.985 120.570 -0.413 0.000 3.855 369 I HA 0.405 3.176 4.170 -2.330 0.000 0.327 369 I C -0.100 175.907 176.117 -0.184 0.000 1.359 369 I CA -0.556 60.551 61.300 -0.322 0.000 1.142 369 I CB -0.594 37.111 38.000 -0.492 0.000 1.041 369 I HN 0.015 nan 8.210 nan 0.000 0.403 370 K N 1.783 122.105 120.400 -0.130 0.000 3.150 370 K HA -0.187 2.734 4.320 -2.330 0.000 0.267 370 K C 0.314 176.907 176.600 -0.012 0.000 1.028 370 K CA 0.578 56.834 56.287 -0.051 0.000 0.753 370 K CB -1.339 31.139 32.500 -0.037 0.000 1.288 370 K HN 0.576 nan 8.250 nan 0.000 0.473 371 R N 0.120 120.622 120.500 0.004 0.000 2.616 371 R HA 0.166 3.108 4.340 -2.330 0.000 0.427 371 R C -0.334 176.036 176.300 0.117 0.000 1.030 371 R CA -0.474 55.669 56.100 0.072 0.000 1.133 371 R CB 0.372 30.735 30.300 0.105 0.000 1.444 371 R HN 0.200 nan 8.270 nan 0.000 0.578 372 F N 0.715 120.649 119.950 -0.027 0.000 2.602 372 F HA 0.176 3.305 4.527 -2.331 0.000 0.385 372 F C 1.453 177.321 175.800 0.113 0.000 1.063 372 F CA 1.945 59.952 58.000 0.011 0.000 1.233 372 F CB 0.747 39.729 39.000 -0.030 0.000 1.067 372 F HN 0.413 nan 8.300 nan 0.000 0.564 373 G N 3.183 111.879 108.800 -0.172 0.000 2.179 373 G HA2 -0.305 2.256 3.960 -2.330 0.000 0.260 373 G HA3 -0.305 2.256 3.960 -2.330 0.000 0.260 373 G C 0.353 175.197 174.900 -0.094 0.000 0.977 373 G CA 0.369 45.366 45.100 -0.172 0.000 0.641 373 G HN 1.168 nan 8.290 nan 0.000 0.533 374 S N -0.633 115.045 115.700 -0.037 0.000 2.617 374 S HA 0.515 3.587 4.470 -2.330 0.000 0.259 374 S C 1.412 175.956 174.600 -0.093 0.000 1.301 374 S CA 0.598 58.776 58.200 -0.036 0.000 0.984 374 S CB 1.605 64.814 63.200 0.015 0.000 0.954 374 S HN 0.377 nan 8.310 nan 0.000 0.572 375 K N 0.428 120.790 120.400 -0.063 0.000 2.002 375 K HA -0.113 2.809 4.320 -2.330 0.000 0.209 375 K C 2.440 178.985 176.600 -0.092 0.000 1.048 375 K CA 1.300 57.542 56.287 -0.076 0.000 0.930 375 K CB -0.996 31.480 32.500 -0.041 0.000 0.714 375 K HN 0.758 nan 8.250 nan 0.000 0.438 376 A N 0.944 123.736 122.820 -0.046 0.000 1.903 376 A HA -0.289 2.633 4.320 -2.330 0.000 0.219 376 A C 2.042 179.468 177.584 -0.263 0.000 1.191 376 A CA 2.087 54.111 52.037 -0.023 0.000 0.638 376 A CB -1.131 17.956 19.000 0.145 0.000 0.823 376 A HN 0.628 nan 8.150 nan 0.000 0.451 377 H N -1.575 117.083 119.070 -0.687 0.000 2.253 377 H HA -0.151 3.007 4.556 -2.331 0.000 0.296 377 H C 2.148 177.099 175.328 -0.629 0.000 1.074 377 H CA 1.643 56.969 56.048 -1.203 0.000 1.263 377 H CB -0.111 29.102 29.762 -0.915 0.000 1.363 377 H HN 0.340 nan 8.280 nan 0.000 0.489 378 M N 1.012 120.315 119.600 -0.495 0.000 2.106 378 M HA -0.168 2.913 4.480 -2.330 0.000 0.259 378 M C 1.744 177.899 176.300 -0.242 0.000 1.068 378 M CA 1.258 56.306 55.300 -0.422 0.000 1.100 378 M CB -0.938 31.480 32.600 -0.303 0.000 1.351 378 M HN 0.354 nan 8.290 nan 0.000 0.404 379 D N -0.403 119.890 120.400 -0.178 0.000 2.117 379 D HA -0.162 3.080 4.640 -2.330 0.000 0.197 379 D C 2.093 178.356 176.300 -0.063 0.000 0.987 379 D CA 1.226 55.168 54.000 -0.097 0.000 0.829 379 D CB -0.273 40.491 40.800 -0.060 0.000 0.961 379 D HN 0.308 nan 8.370 nan 0.000 0.460 380 R N 0.306 120.761 120.500 -0.074 0.000 2.075 380 R HA -0.051 2.891 4.340 -2.330 0.000 0.232 380 R C 2.113 178.429 176.300 0.026 0.000 1.126 380 R CA 0.788 56.901 56.100 0.022 0.000 0.963 380 R CB -0.717 29.655 30.300 0.121 0.000 0.858 380 R HN 0.090 nan 8.270 nan 0.000 0.435 381 L N 0.880 122.083 121.223 -0.033 0.000 2.046 381 L HA -0.109 2.833 4.340 -2.330 0.000 0.208 381 L C 2.203 179.118 176.870 0.075 0.000 1.077 381 L CA 2.012 56.867 54.840 0.026 0.000 0.747 381 L CB -0.477 41.532 42.059 -0.084 0.000 0.896 381 L HN 0.289 nan 8.230 nan 0.000 0.432 382 E N -0.445 119.748 120.200 -0.012 0.000 2.106 382 E HA -0.260 2.692 4.350 -2.330 0.000 0.192 382 E C 2.139 178.716 176.600 -0.038 0.000 0.984 382 E CA 1.403 57.781 56.400 -0.037 0.000 0.806 382 E CB -0.095 29.570 29.700 -0.058 0.000 0.750 382 E HN 0.535 nan 8.360 nan 0.000 0.458 383 E N -0.597 119.598 120.200 -0.010 0.000 2.077 383 E HA -0.156 2.796 4.350 -2.330 0.000 0.193 383 E C 1.936 178.542 176.600 0.009 0.000 0.989 383 E CA 1.342 57.745 56.400 0.005 0.000 0.800 383 E CB 0.111 29.831 29.700 0.032 0.000 0.746 383 E HN 0.171 nan 8.360 nan 0.000 0.452 384 V N 1.957 121.882 119.914 0.019 0.000 2.307 384 V HA -0.263 2.459 4.120 -2.330 0.000 0.245 384 V C 2.435 178.492 176.094 -0.062 0.000 1.045 384 V CA 1.921 64.203 62.300 -0.029 0.000 1.024 384 V CB -0.818 30.929 31.823 -0.127 0.000 0.651 384 V HN 0.442 nan 8.190 nan 0.000 0.449 385 N N 0.353 119.003 118.700 -0.085 0.000 2.094 385 N HA -0.258 3.084 4.740 -2.330 0.000 0.191 385 N C 1.899 177.218 175.510 -0.318 0.000 1.023 385 N CA 1.764 54.513 53.050 -0.502 0.000 0.857 385 N CB -0.018 38.063 38.487 -0.677 0.000 1.013 385 N HN 0.511 nan 8.380 nan 0.000 0.426 386 K N 0.509 120.805 120.400 -0.173 0.000 2.103 386 K HA -0.118 2.804 4.320 -2.330 0.000 0.204 386 K C 1.978 178.538 176.600 -0.066 0.000 1.052 386 K CA 0.856 57.074 56.287 -0.114 0.000 0.945 386 K CB -0.096 32.359 32.500 -0.075 0.000 0.722 386 K HN 0.311 nan 8.250 nan 0.000 0.443 387 E N 1.264 121.447 120.200 -0.028 0.000 2.072 387 E HA -0.167 2.784 4.350 -2.330 0.000 0.191 387 E C 1.921 178.538 176.600 0.029 0.000 0.985 387 E CA 0.887 57.301 56.400 0.023 0.000 0.801 387 E CB 0.027 29.776 29.700 0.082 0.000 0.750 387 E HN 0.210 nan 8.360 nan 0.000 0.452 388 I N 1.207 121.782 120.570 0.009 0.000 2.179 388 I HA -0.237 2.535 4.170 -2.330 0.000 0.242 388 I C 2.460 178.562 176.117 -0.026 0.000 1.088 388 I CA 1.014 62.325 61.300 0.020 0.000 1.357 388 I CB -0.227 37.775 38.000 0.004 0.000 1.051 388 I HN 0.121 nan 8.210 nan 0.000 0.409 389 E N 0.130 120.279 120.200 -0.085 0.000 2.160 389 E HA -0.234 2.717 4.350 -2.330 0.000 0.195 389 E C 2.252 178.825 176.600 -0.046 0.000 0.991 389 E CA 1.788 58.137 56.400 -0.084 0.000 0.810 389 E CB -0.084 29.543 29.700 -0.122 0.000 0.742 389 E HN 0.461 nan 8.360 nan 0.000 0.466 390 S N -0.530 115.151 115.700 -0.030 0.000 2.506 390 S HA -0.042 3.029 4.470 -2.330 0.000 0.230 390 S C 2.012 176.610 174.600 -0.004 0.000 1.066 390 S CA 1.158 59.348 58.200 -0.017 0.000 0.940 390 S CB 0.035 63.226 63.200 -0.015 0.000 0.818 390 S HN 0.276 nan 8.310 nan 0.000 0.518 391 T N -0.821 113.738 114.554 0.009 0.000 3.044 391 T HA 0.225 3.177 4.350 -2.330 0.000 0.250 391 T C 1.252 175.962 174.700 0.015 0.000 1.081 391 T CA 1.225 63.333 62.100 0.014 0.000 1.040 391 T CB -0.108 68.775 68.868 0.025 0.000 0.962 391 T HN 1.345 nan 8.240 nan 0.000 0.506 392 S N -1.125 114.587 115.700 0.021 0.000 2.857 392 S HA -0.199 2.872 4.470 -2.330 0.000 0.268 392 S C 0.272 174.902 174.600 0.051 0.000 1.297 392 S CA 1.357 59.573 58.200 0.026 0.000 1.280 392 S CB -2.644 60.562 63.200 0.010 0.000 1.562 392 S HN 1.074 nan 8.310 nan 0.000 0.661 393 T N -0.136 114.462 114.554 0.073 0.000 2.647 393 T HA 0.740 3.691 4.350 -2.330 0.000 0.295 393 T C -1.377 173.457 174.700 0.224 0.000 1.126 393 T CA -0.004 62.160 62.100 0.108 0.000 1.040 393 T CB 1.418 70.285 68.868 -0.002 0.000 1.472 393 T HN 1.389 nan 8.240 nan 0.000 0.500 394 Y N -0.767 119.532 120.300 -0.002 0.000 2.744 394 Y HA 0.823 3.976 4.550 -2.328 0.000 0.330 394 Y C -1.559 174.348 175.900 0.012 0.000 1.263 394 Y CA -1.251 56.859 58.100 0.017 0.000 1.065 394 Y CB 1.025 39.515 38.460 0.050 0.000 1.306 394 Y HN 0.371 nan 8.280 nan 0.000 0.459 395 Q N 2.026 121.844 119.800 0.030 0.000 2.337 395 Q HA 0.479 3.421 4.340 -2.330 0.000 0.266 395 Q C -1.084 174.935 176.000 0.031 0.000 1.023 395 Q CA -0.775 55.000 55.803 -0.047 0.000 0.829 395 Q CB 2.929 31.681 28.738 0.023 0.000 1.306 395 Q HN 0.779 nan 8.270 nan 0.000 0.449 396 L N 2.189 123.393 121.223 -0.031 0.000 2.397 396 L HA 0.247 3.189 4.340 -2.330 0.000 0.271 396 L C 0.800 177.692 176.870 0.037 0.000 1.148 396 L CA -0.521 54.342 54.840 0.038 0.000 0.825 396 L CB 0.364 42.413 42.059 -0.016 0.000 1.117 396 L HN 0.209 nan 8.230 nan 0.000 0.456 397 K N 1.679 122.108 120.400 0.049 0.000 2.276 397 K HA 0.009 2.930 4.320 -2.330 0.000 0.259 397 K C 0.456 177.041 176.600 -0.024 0.000 1.001 397 K CA -0.273 56.023 56.287 0.015 0.000 0.927 397 K CB 0.647 33.154 32.500 0.013 0.000 0.969 397 K HN 0.463 nan 8.250 nan 0.000 0.490 398 D N 0.840 121.227 120.400 -0.022 0.000 2.116 398 D HA -0.165 3.077 4.640 -2.330 0.000 0.193 398 D C 1.751 178.028 176.300 -0.038 0.000 0.998 398 D CA 2.211 56.190 54.000 -0.036 0.000 0.836 398 D CB -0.319 40.467 40.800 -0.023 0.000 0.951 398 D HN 0.748 nan 8.370 nan 0.000 0.449 399 T N -0.887 113.648 114.554 -0.032 0.000 2.720 399 T HA -0.178 2.773 4.350 -2.330 0.000 0.268 399 T C 1.768 176.412 174.700 -0.093 0.000 1.037 399 T CA 1.340 63.428 62.100 -0.020 0.000 1.144 399 T CB -0.418 68.462 68.868 0.020 0.000 0.864 399 T HN 0.261 nan 8.240 nan 0.000 0.444 400 E N 0.820 120.884 120.200 -0.227 0.000 2.107 400 E HA 0.066 3.018 4.350 -2.330 0.000 0.191 400 E C 2.126 178.779 176.600 0.088 0.000 0.982 400 E CA 0.747 57.035 56.400 -0.186 0.000 0.809 400 E CB -0.280 29.368 29.700 -0.086 0.000 0.756 400 E HN 0.332 nan 8.360 nan 0.000 0.459 401 L N 1.054 122.261 121.223 -0.026 0.000 2.046 401 L HA -0.148 2.793 4.340 -2.330 0.000 0.208 401 L C 2.048 178.880 176.870 -0.063 0.000 1.077 401 L CA 1.508 56.284 54.840 -0.108 0.000 0.747 401 L CB -0.106 41.849 42.059 -0.173 0.000 0.896 401 L HN 0.086 nan 8.230 nan 0.000 0.432 402 I N -1.847 118.720 120.570 -0.005 0.000 2.252 402 I HA -0.310 2.462 4.170 -2.330 0.000 0.245 402 I C 2.331 178.536 176.117 0.147 0.000 1.102 402 I CA 1.473 62.790 61.300 0.029 0.000 1.385 402 I CB -0.445 37.570 38.000 0.025 0.000 1.064 402 I HN 0.334 nan 8.210 nan 0.000 0.414 403 Y N 1.620 121.991 120.300 0.118 0.000 2.165 403 Y HA -0.216 2.935 4.550 -2.331 0.000 0.286 403 Y C 2.371 178.451 175.900 0.300 0.000 1.155 403 Y CA 1.767 60.017 58.100 0.249 0.000 1.164 403 Y CB -0.720 37.874 38.460 0.223 0.000 0.978 403 Y HN 0.088 nan 8.280 nan 0.000 0.513 404 G N -0.280 108.694 108.800 0.290 0.000 2.402 404 G HA2 -0.222 2.340 3.960 -2.330 0.000 0.216 404 G HA3 -0.222 2.340 3.960 -2.330 0.000 0.216 404 G C 1.801 176.668 174.900 -0.054 0.000 1.162 404 G CA 0.877 46.061 45.100 0.141 0.000 0.777 404 G HN 0.613 nan 8.290 nan 0.000 0.539 405 A N 0.878 123.656 122.820 -0.071 0.000 1.877 405 A HA -0.014 2.907 4.320 -2.330 0.000 0.216 405 A C 2.292 179.910 177.584 0.057 0.000 1.186 405 A CA 2.009 53.998 52.037 -0.081 0.000 0.620 405 A CB -0.388 18.570 19.000 -0.069 0.000 0.822 405 A HN 0.362 nan 8.150 nan 0.000 0.443 406 K N -1.480 119.001 120.400 0.135 0.000 2.097 406 K HA -0.170 2.752 4.320 -2.330 0.000 0.206 406 K C 1.940 178.614 176.600 0.123 0.000 1.049 406 K CA 1.764 58.212 56.287 0.268 0.000 0.933 406 K CB -0.272 32.420 32.500 0.321 0.000 0.717 406 K HN 0.663 nan 8.250 nan 0.000 0.442 407 H N -0.392 118.599 119.070 -0.132 0.000 2.436 407 H HA 0.068 3.225 4.556 -2.331 0.000 0.294 407 H C 1.843 177.041 175.328 -0.217 0.000 1.048 407 H CA 1.094 56.961 56.048 -0.302 0.000 1.353 407 H CB -0.027 29.440 29.762 -0.491 0.000 1.414 407 H HN 0.235 nan 8.280 nan 0.000 0.536 408 A N 0.459 123.192 122.820 -0.145 0.000 1.940 408 A HA -0.214 2.707 4.320 -2.330 0.000 0.219 408 A C 2.030 179.606 177.584 -0.013 0.000 1.176 408 A CA 1.544 53.377 52.037 -0.339 0.000 0.631 408 A CB -0.924 17.447 19.000 -1.049 0.000 0.814 408 A HN 0.600 nan 8.150 nan 0.000 0.446 409 W N 0.748 122.039 121.300 -0.014 0.000 2.378 409 W HA -0.093 3.171 4.660 -2.327 0.000 0.313 409 W C 2.355 178.843 176.519 -0.051 0.000 1.197 409 W CA 1.427 58.823 57.345 0.084 0.000 1.304 409 W CB -0.768 28.739 29.460 0.078 0.000 1.148 409 W HN 0.348 nan 8.180 nan 0.000 0.494 410 R N 0.241 120.646 120.500 -0.158 0.000 2.117 410 R HA -0.207 2.734 4.340 -2.330 0.000 0.243 410 R C 1.388 177.508 176.300 -0.299 0.000 1.143 410 R CA 1.865 57.637 56.100 -0.547 0.000 0.968 410 R CB -0.520 29.049 30.300 -1.218 0.000 0.863 410 R HN 0.122 nan 8.270 nan 0.000 0.444 411 N N -0.068 118.529 118.700 -0.172 0.000 2.336 411 N HA 0.041 3.383 4.740 -2.330 0.000 0.189 411 N C -0.552 174.928 175.510 -0.050 0.000 1.113 411 N CA 0.473 53.454 53.050 -0.116 0.000 0.858 411 N CB 0.782 39.213 38.487 -0.094 0.000 0.970 411 N HN 0.141 nan 8.380 nan 0.000 0.471 412 A N 1.052 123.895 122.820 0.038 0.000 2.545 412 A HA 0.175 3.096 4.320 -2.330 0.000 0.297 412 A C 1.446 179.044 177.584 0.023 0.000 1.340 412 A CA -0.239 51.837 52.037 0.066 0.000 1.016 412 A CB -0.224 18.884 19.000 0.179 0.000 1.122 412 A HN 0.264 nan 8.150 nan 0.000 0.537 413 S N 2.663 118.335 115.700 -0.047 0.000 2.442 413 S HA -0.164 2.908 4.470 -2.330 0.000 0.236 413 S C 1.462 176.043 174.600 -0.032 0.000 1.007 413 S CA 1.157 59.328 58.200 -0.049 0.000 0.965 413 S CB -0.213 62.921 63.200 -0.110 0.000 0.773 413 S HN 0.754 nan 8.310 nan 0.000 0.504 414 R N -0.420 120.037 120.500 -0.072 0.000 2.317 414 R HA 0.266 3.208 4.340 -2.330 0.000 0.208 414 R C 0.116 176.443 176.300 0.046 0.000 0.914 414 R CA 0.027 56.101 56.100 -0.043 0.000 1.060 414 R CB -0.106 30.011 30.300 -0.305 0.000 1.015 414 R HN 0.426 nan 8.270 nan 0.000 0.498 415 C N 0.682 120.003 119.300 0.035 0.000 2.265 415 C HA 0.221 3.283 4.460 -2.330 0.000 0.332 415 C C 1.920 176.898 174.990 -0.020 0.000 1.248 415 C CA -0.675 58.386 59.018 0.073 0.000 1.727 415 C CB 0.451 28.314 27.740 0.204 0.000 2.348 415 C HN 0.272 nan 8.230 nan 0.000 0.519 416 V N 5.896 125.744 119.914 -0.110 0.000 3.217 416 V HA 0.154 2.876 4.120 -2.330 0.000 0.264 416 V C 1.821 177.969 176.094 0.091 0.000 1.135 416 V CA 2.261 64.415 62.300 -0.242 0.000 1.142 416 V CB -0.177 31.515 31.823 -0.217 0.000 0.754 416 V HN 1.067 nan 8.190 nan 0.000 0.484 417 G N -0.791 108.089 108.800 0.132 0.000 3.448 417 G HA2 0.069 2.630 3.960 -2.330 0.000 0.261 417 G HA3 0.069 2.630 3.960 -2.330 0.000 0.261 417 G C 1.213 176.165 174.900 0.087 0.000 1.173 417 G CA -0.345 44.841 45.100 0.143 0.000 0.835 417 G HN 0.432 nan 8.290 nan 0.000 0.534 418 R N -0.206 120.285 120.500 -0.016 0.000 2.280 418 R HA 0.137 3.078 4.340 -2.330 0.000 0.207 418 R C 2.096 177.911 176.300 -0.809 0.000 1.043 418 R CA 0.129 55.941 56.100 -0.479 0.000 1.006 418 R CB -0.161 29.957 30.300 -0.302 0.000 0.885 418 R HN 0.455 nan 8.270 nan 0.000 0.467 419 I N 1.114 121.303 120.570 -0.635 0.000 2.399 419 I HA -0.304 2.467 4.170 -2.330 0.000 0.254 419 I C 1.302 177.235 176.117 -0.307 0.000 1.146 419 I CA 1.448 62.471 61.300 -0.462 0.000 1.412 419 I CB 0.155 38.106 38.000 -0.081 0.000 1.076 419 I HN 0.213 nan 8.210 nan 0.000 0.432 420 Q N 0.460 120.042 119.800 -0.364 0.000 2.403 420 Q HA -0.097 2.845 4.340 -2.330 0.000 0.203 420 Q C 1.612 177.156 176.000 -0.760 0.000 0.932 420 Q CA 0.480 56.077 55.803 -0.344 0.000 0.945 420 Q CB -0.201 28.507 28.738 -0.051 0.000 1.045 420 Q HN 0.806 nan 8.270 nan 0.000 0.511 421 W N 1.046 121.662 121.300 -1.140 0.000 2.325 421 W HA -0.200 3.061 4.660 -2.332 0.000 0.299 421 W C 1.287 177.487 176.519 -0.532 0.000 1.215 421 W CA 1.534 58.052 57.345 -1.377 0.000 1.244 421 W CB -1.230 27.606 29.460 -1.040 0.000 1.140 421 W HN 0.170 nan 8.180 nan 0.000 0.523 422 S N 0.651 115.489 115.700 -1.436 0.000 2.562 422 S HA 0.055 3.126 4.470 -2.330 0.000 0.221 422 S C 0.678 174.992 174.600 -0.477 0.000 0.975 422 S CA 0.120 57.595 58.200 -1.208 0.000 0.918 422 S CB -0.429 61.798 63.200 -1.622 0.000 0.772 422 S HN 0.263 nan 8.310 nan 0.000 0.531 423 K N 1.414 121.640 120.400 -0.289 0.000 2.360 423 K HA 0.477 3.399 4.320 -2.330 0.000 0.235 423 K C -1.417 175.272 176.600 0.147 0.000 1.077 423 K CA -0.393 55.861 56.287 -0.055 0.000 1.035 423 K CB 0.851 33.342 32.500 -0.016 0.000 1.623 423 K HN 0.204 nan 8.250 nan 0.000 0.462 424 L N 1.739 123.038 121.223 0.128 0.000 2.409 424 L HA 0.312 3.254 4.340 -2.330 0.000 0.272 424 L C -1.119 175.745 176.870 -0.009 0.000 0.980 424 L CA -0.577 54.366 54.840 0.173 0.000 0.826 424 L CB 1.914 44.147 42.059 0.289 0.000 1.268 424 L HN 0.293 nan 8.230 nan 0.000 0.407 425 Q N 3.170 122.913 119.800 -0.095 0.000 2.294 425 Q HA 0.538 3.480 4.340 -2.330 0.000 0.257 425 Q C -1.569 174.092 176.000 -0.566 0.000 0.955 425 Q CA -0.152 55.431 55.803 -0.367 0.000 0.936 425 Q CB 1.302 29.758 28.738 -0.469 0.000 1.188 425 Q HN 0.536 nan 8.270 nan 0.000 0.420 426 V N 6.071 125.654 119.914 -0.552 0.000 2.370 426 V HA 0.413 3.135 4.120 -2.330 0.000 0.279 426 V C -0.745 174.987 176.094 -0.603 0.000 1.029 426 V CA -0.533 61.498 62.300 -0.449 0.000 0.870 426 V CB 0.447 32.129 31.823 -0.235 0.000 0.984 426 V HN 0.643 nan 8.190 nan 0.000 0.451 427 F N 2.721 122.538 119.950 -0.221 0.000 2.385 427 F HA 0.378 3.511 4.527 -2.323 0.000 0.360 427 F C 0.464 176.095 175.800 -0.282 0.000 1.122 427 F CA -1.016 56.852 58.000 -0.219 0.000 1.090 427 F CB 1.028 39.911 39.000 -0.196 0.000 1.150 427 F HN 0.416 nan 8.300 nan 0.000 0.472 428 D N 3.199 123.554 120.400 -0.075 0.000 2.352 428 D HA 0.373 3.614 4.640 -2.330 0.000 0.245 428 D C 0.075 176.193 176.300 -0.304 0.000 1.224 428 D CA 0.089 53.971 54.000 -0.196 0.000 0.879 428 D CB 1.219 41.949 40.800 -0.118 0.000 1.057 428 D HN 0.620 nan 8.370 nan 0.000 0.491 429 A N 4.690 127.140 122.820 -0.618 0.000 2.713 429 A HA 0.172 3.093 4.320 -2.330 0.000 0.296 429 A C 1.571 178.841 177.584 -0.522 0.000 1.255 429 A CA -0.409 50.997 52.037 -1.050 0.000 0.955 429 A CB 0.011 17.850 19.000 -1.935 0.000 1.149 429 A HN 0.557 nan 8.150 nan 0.000 0.538 430 R N 0.534 120.858 120.500 -0.292 0.000 2.280 430 R HA -0.079 2.863 4.340 -2.330 0.000 0.207 430 R C 0.621 176.865 176.300 -0.094 0.000 1.043 430 R CA 1.228 57.225 56.100 -0.170 0.000 1.006 430 R CB 0.071 30.316 30.300 -0.093 0.000 0.885 430 R HN 0.668 nan 8.270 nan 0.000 0.467 431 D N -0.789 119.592 120.400 -0.032 0.000 2.328 431 D HA -0.051 3.190 4.640 -2.330 0.000 0.221 431 D C 0.243 176.624 176.300 0.134 0.000 1.072 431 D CA -0.284 53.752 54.000 0.060 0.000 0.850 431 D CB -0.548 40.310 40.800 0.097 0.000 0.922 431 D HN -0.020 nan 8.370 nan 0.000 0.516 432 C N 1.391 120.765 119.300 0.123 0.000 2.644 432 C HA 0.430 3.492 4.460 -2.330 0.000 0.417 432 C C 1.839 177.007 174.990 0.296 0.000 1.304 432 C CA 0.754 59.939 59.018 0.278 0.000 2.035 432 C CB -0.044 27.916 27.740 0.367 0.000 2.673 432 C HN 0.563 nan 8.230 nan 0.000 0.602 433 T N 0.357 115.128 114.554 0.361 0.000 2.986 433 T HA 0.270 3.222 4.350 -2.330 0.000 0.264 433 T C 0.299 175.178 174.700 0.299 0.000 0.964 433 T CA 0.579 62.912 62.100 0.388 0.000 0.895 433 T CB -0.115 68.898 68.868 0.242 0.000 1.163 433 T HN 0.894 nan 8.240 nan 0.000 0.517 434 T N -1.941 112.771 114.554 0.264 0.000 2.865 434 T HA 0.800 3.751 4.350 -2.330 0.000 0.294 434 T C 1.354 176.142 174.700 0.147 0.000 1.119 434 T CA -0.226 61.973 62.100 0.164 0.000 1.007 434 T CB 1.418 70.395 68.868 0.181 0.000 1.225 434 T HN 0.056 nan 8.240 nan 0.000 0.515 435 A N -0.041 122.849 122.820 0.116 0.000 1.969 435 A HA -0.013 2.908 4.320 -2.330 0.000 0.218 435 A C 1.948 179.525 177.584 -0.012 0.000 1.169 435 A CA 1.725 53.813 52.037 0.085 0.000 0.635 435 A CB -1.405 17.698 19.000 0.173 0.000 0.810 435 A HN 0.996 nan 8.150 nan 0.000 0.445 436 H N -0.698 118.428 119.070 0.094 0.000 2.353 436 H HA -0.015 5.436 4.556 1.491 0.000 0.300 436 H C 2.380 177.712 175.328 0.005 0.000 1.090 436 H CA 1.631 57.677 56.048 -0.004 0.000 1.327 436 H CB -0.278 29.569 29.762 0.141 0.000 1.383 436 H HN 0.480 nan 8.280 nan 0.000 0.508 437 G N -0.025 108.895 108.800 0.201 0.000 2.418 437 G HA2 -0.261 2.301 3.960 -2.330 0.000 0.217 437 G HA3 -0.261 2.301 3.960 -2.330 0.000 0.217 437 G C 1.619 176.681 174.900 0.270 0.000 1.158 437 G CA 0.958 46.187 45.100 0.215 0.000 0.771 437 G HN 0.289 nan 8.290 nan 0.000 0.545 438 M N -0.555 119.145 119.600 0.168 0.000 2.117 438 M HA 0.041 3.123 4.480 -2.330 0.000 0.262 438 M C 2.300 178.637 176.300 0.062 0.000 1.065 438 M CA 1.261 56.592 55.300 0.053 0.000 1.114 438 M CB -0.386 32.052 32.600 -0.270 0.000 1.361 438 M HN 0.306 nan 8.290 nan 0.000 0.408 439 F N 1.307 121.072 119.950 -0.308 0.000 2.095 439 F HA -0.294 2.900 4.527 -2.221 0.000 0.298 439 F C 2.130 177.822 175.800 -0.179 0.000 1.104 439 F CA 2.004 59.749 58.000 -0.425 0.000 1.232 439 F CB -0.294 38.064 39.000 -1.070 0.000 0.987 439 F HN 0.168 nan 8.300 nan 0.000 0.475 440 N N -0.240 118.308 118.700 -0.252 0.000 2.025 440 N HA -0.285 3.057 4.740 -2.330 0.000 0.194 440 N C 1.846 177.202 175.510 -0.258 0.000 1.044 440 N CA 2.318 55.187 53.050 -0.301 0.000 0.851 440 N CB -0.918 37.465 38.487 -0.173 0.000 1.036 440 N HN 0.489 nan 8.380 nan 0.000 0.422 441 Y N 0.373 120.632 120.300 -0.067 0.000 2.151 441 Y HA -0.167 2.981 4.550 -2.338 0.000 0.284 441 Y C 2.269 178.130 175.900 -0.064 0.000 1.166 441 Y CA 1.387 59.467 58.100 -0.033 0.000 1.163 441 Y CB -0.183 38.373 38.460 0.160 0.000 0.974 441 Y HN 0.148 nan 8.280 nan 0.000 0.511 442 I N -1.567 119.073 120.570 0.116 0.000 2.202 442 I HA -0.335 2.437 4.170 -2.330 0.000 0.242 442 I C 2.348 178.383 176.117 -0.136 0.000 1.091 442 I CA 0.900 62.205 61.300 0.008 0.000 1.368 442 I CB -0.509 37.494 38.000 0.005 0.000 1.058 442 I HN 0.302 nan 8.210 nan 0.000 0.410 443 C N 0.849 119.939 119.300 -0.349 0.000 2.413 443 C HA -0.161 2.901 4.460 -2.330 0.000 0.276 443 C C 2.625 177.502 174.990 -0.188 0.000 1.248 443 C CA 0.947 59.760 59.018 -0.343 0.000 1.742 443 C CB -1.464 25.938 27.740 -0.564 0.000 2.017 443 C HN 0.552 nan 8.230 nan 0.000 0.481 444 N N -0.204 118.373 118.700 -0.205 0.000 2.166 444 N HA -0.134 3.208 4.740 -2.330 0.000 0.186 444 N C 1.446 176.852 175.510 -0.173 0.000 1.019 444 N CA 1.427 54.354 53.050 -0.205 0.000 0.856 444 N CB -0.820 37.482 38.487 -0.308 0.000 0.993 444 N HN 0.767 nan 8.380 nan 0.000 0.426 445 H N 0.354 119.265 119.070 -0.263 0.000 2.293 445 H HA -0.026 3.131 4.556 -2.330 0.000 0.300 445 H C 1.847 177.189 175.328 0.023 0.000 1.082 445 H CA 1.593 57.557 56.048 -0.140 0.000 1.308 445 H CB 0.076 29.811 29.762 -0.044 0.000 1.375 445 H HN -0.108 nan 8.280 nan 0.000 0.495 446 V N 1.107 121.147 119.914 0.209 0.000 2.282 446 V HA -0.309 2.412 4.120 -2.330 0.000 0.249 446 V C 2.501 178.670 176.094 0.125 0.000 1.057 446 V CA 2.395 64.777 62.300 0.137 0.000 1.032 446 V CB -0.555 31.273 31.823 0.009 0.000 0.645 446 V HN 0.444 nan 8.190 nan 0.000 0.447 447 K N -1.190 119.254 120.400 0.074 0.000 2.062 447 K HA -0.194 2.728 4.320 -2.330 0.000 0.205 447 K C 2.280 178.927 176.600 0.079 0.000 1.051 447 K CA 1.504 57.822 56.287 0.051 0.000 0.941 447 K CB -0.303 32.205 32.500 0.013 0.000 0.719 447 K HN 0.507 nan 8.250 nan 0.000 0.440 448 Y N 0.974 121.281 120.300 0.011 0.000 2.128 448 Y HA -0.254 2.896 4.550 -2.332 0.000 0.284 448 Y C 1.966 177.928 175.900 0.103 0.000 1.154 448 Y CA 1.945 60.080 58.100 0.058 0.000 1.149 448 Y CB -0.405 38.104 38.460 0.082 0.000 0.976 448 Y HN 0.157 nan 8.280 nan 0.000 0.505 449 A N -0.941 122.002 122.820 0.204 0.000 1.898 449 A HA -0.126 2.796 4.320 -2.330 0.000 0.216 449 A C 2.208 179.837 177.584 0.075 0.000 1.181 449 A CA 2.058 54.194 52.037 0.165 0.000 0.620 449 A CB -1.236 17.956 19.000 0.319 0.000 0.819 449 A HN 0.506 nan 8.150 nan 0.000 0.442 450 T N -0.195 114.405 114.554 0.077 0.000 2.737 450 T HA -0.105 2.847 4.350 -2.330 0.000 0.265 450 T C 1.079 175.780 174.700 0.002 0.000 1.038 450 T CA 1.285 63.421 62.100 0.061 0.000 1.144 450 T CB -0.404 68.501 68.868 0.061 0.000 0.866 450 T HN 0.628 nan 8.240 nan 0.000 0.434 451 N N 1.148 119.819 118.700 -0.048 0.000 2.716 451 N HA -0.220 3.121 4.740 -2.330 0.000 0.250 451 N C -0.424 175.057 175.510 -0.048 0.000 1.033 451 N CA 0.701 53.699 53.050 -0.087 0.000 0.727 451 N CB -1.592 36.803 38.487 -0.154 0.000 0.950 451 N HN 0.581 nan 8.380 nan 0.000 0.541 452 K N -2.189 118.196 120.400 -0.026 0.000 3.035 452 K HA -0.221 2.701 4.320 -2.330 0.000 0.262 452 K C 1.053 177.639 176.600 -0.024 0.000 1.024 452 K CA 1.036 57.310 56.287 -0.021 0.000 0.748 452 K CB -1.731 30.754 32.500 -0.025 0.000 1.247 452 K HN 0.928 nan 8.250 nan 0.000 0.482 453 G N 0.262 109.055 108.800 -0.013 0.000 2.213 453 G HA2 -0.349 2.212 3.960 -2.330 0.000 0.236 453 G HA3 -0.349 2.212 3.960 -2.330 0.000 0.236 453 G C -0.116 174.771 174.900 -0.021 0.000 0.991 453 G CA 0.157 45.251 45.100 -0.011 0.000 0.629 453 G HN 0.520 nan 8.290 nan 0.000 0.517 454 N N 1.259 119.934 118.700 -0.042 0.000 3.083 454 N HA 0.454 3.796 4.740 -2.330 0.000 0.260 454 N C 0.639 176.114 175.510 -0.059 0.000 1.163 454 N CA -0.499 52.507 53.050 -0.073 0.000 1.060 454 N CB -0.123 38.316 38.487 -0.079 0.000 1.345 454 N HN 0.350 nan 8.380 nan 0.000 0.515 455 L N 2.130 123.342 121.223 -0.019 0.000 2.461 455 L HA 0.247 3.189 4.340 -2.330 0.000 0.272 455 L C 0.577 177.554 176.870 0.177 0.000 1.197 455 L CA 0.115 55.023 54.840 0.113 0.000 0.836 455 L CB 0.449 42.678 42.059 0.284 0.000 1.105 455 L HN 0.346 nan 8.230 nan 0.000 0.477 456 R N 1.249 121.864 120.500 0.191 0.000 2.621 456 R HA 0.379 3.321 4.340 -2.330 0.000 0.292 456 R C -0.824 175.649 176.300 0.288 0.000 0.969 456 R CA -0.683 55.557 56.100 0.232 0.000 0.887 456 R CB 2.153 32.450 30.300 -0.005 0.000 1.180 456 R HN 0.560 nan 8.270 nan 0.000 0.450 457 S N 1.249 117.129 115.700 0.300 0.000 2.562 457 S HA 0.512 3.584 4.470 -2.330 0.000 0.281 457 S C -0.353 174.313 174.600 0.109 0.000 1.333 457 S CA -0.219 58.054 58.200 0.121 0.000 1.052 457 S CB 1.230 64.478 63.200 0.080 0.000 0.884 457 S HN 0.683 nan 8.310 nan 0.000 0.506 458 A N 2.503 125.339 122.820 0.027 0.000 2.612 458 A HA 0.802 3.723 4.320 -2.330 0.000 0.293 458 A C -1.310 176.276 177.584 0.003 0.000 1.075 458 A CA -0.646 51.346 52.037 -0.075 0.000 0.680 458 A CB 1.121 20.017 19.000 -0.174 0.000 1.279 458 A HN 0.796 nan 8.150 nan 0.000 0.411 459 I N 0.399 120.961 120.570 -0.013 0.000 2.686 459 I HA 0.676 3.447 4.170 -2.330 0.000 0.295 459 I C -0.995 175.206 176.117 0.140 0.000 1.114 459 I CA -0.097 61.306 61.300 0.172 0.000 1.038 459 I CB 2.411 40.475 38.000 0.106 0.000 1.238 459 I HN 0.586 nan 8.210 nan 0.000 0.420 460 T N 7.814 122.496 114.554 0.214 0.000 2.792 460 T HA 0.574 3.526 4.350 -2.330 0.000 0.280 460 T C -0.424 174.084 174.700 -0.319 0.000 0.990 460 T CA -0.234 61.849 62.100 -0.029 0.000 0.960 460 T CB 0.849 69.736 68.868 0.031 0.000 0.939 460 T HN 0.301 nan 8.240 nan 0.000 0.439 461 I N 4.351 124.632 120.570 -0.481 0.000 2.354 461 I HA 0.398 3.170 4.170 -2.330 0.000 0.286 461 I C -0.462 175.306 176.117 -0.583 0.000 1.007 461 I CA -0.672 60.355 61.300 -0.455 0.000 1.167 461 I CB 0.655 38.376 38.000 -0.467 0.000 1.320 461 I HN 0.468 nan 8.210 nan 0.000 0.458 462 F N 6.561 126.422 119.950 -0.149 0.000 2.375 462 F HA 0.416 3.552 4.527 -2.320 0.000 0.313 462 F C -1.830 173.829 175.800 -0.235 0.000 1.176 462 F CA -2.309 55.529 58.000 -0.270 0.000 1.142 462 F CB -0.262 38.610 39.000 -0.213 0.000 1.275 462 F HN 0.221 nan 8.300 nan 0.000 0.544 463 P HA -0.028 nan 4.420 nan 0.000 0.265 463 P C -0.989 176.269 177.300 -0.069 0.000 1.187 463 P CA -0.073 62.863 63.100 -0.274 0.000 0.766 463 P CB 0.216 31.559 31.700 -0.594 0.000 0.820 464 Q N 3.040 122.792 119.800 -0.081 0.000 2.394 464 Q HA 0.173 3.115 4.340 -2.330 0.000 0.248 464 Q C 0.165 176.061 176.000 -0.173 0.000 0.992 464 Q CA -0.633 54.947 55.803 -0.370 0.000 0.888 464 Q CB 0.804 29.035 28.738 -0.845 0.000 1.257 464 Q HN 0.320 nan 8.270 nan 0.000 0.462 465 R N 0.485 120.883 120.500 -0.171 0.000 2.697 465 R HA -0.047 2.895 4.340 -2.330 0.000 0.265 465 R C 0.243 176.502 176.300 -0.068 0.000 1.009 465 R CA 1.287 57.353 56.100 -0.055 0.000 1.099 465 R CB 0.454 30.713 30.300 -0.067 0.000 0.965 465 R HN 1.004 nan 8.270 nan 0.000 0.428 466 T N -1.032 113.516 114.554 -0.011 0.000 3.330 466 T HA 0.006 2.958 4.350 -2.330 0.000 0.185 466 T C 0.982 175.662 174.700 -0.032 0.000 0.874 466 T CA 0.181 62.257 62.100 -0.041 0.000 1.268 466 T CB -0.345 68.485 68.868 -0.064 0.000 1.866 466 T HN 0.701 nan 8.240 nan 0.000 0.395 467 D N 1.112 121.496 120.400 -0.028 0.000 2.349 467 D HA 0.240 3.482 4.640 -2.330 0.000 0.215 467 D C 1.677 178.006 176.300 0.048 0.000 1.016 467 D CA 0.884 54.886 54.000 0.004 0.000 0.870 467 D CB -0.590 40.208 40.800 -0.003 0.000 0.917 467 D HN 1.024 nan 8.370 nan 0.000 0.524 468 G N 0.678 109.519 108.800 0.069 0.000 2.159 468 G HA2 -0.346 2.215 3.960 -2.330 0.000 0.256 468 G HA3 -0.346 2.215 3.960 -2.330 0.000 0.256 468 G C 0.908 175.867 174.900 0.097 0.000 0.977 468 G CA 0.439 45.580 45.100 0.068 0.000 0.652 468 G HN 0.450 nan 8.290 nan 0.000 0.531 469 K N -0.633 119.875 120.400 0.180 0.000 2.387 469 K HA 0.370 3.291 4.320 -2.330 0.000 0.203 469 K C 0.692 177.341 176.600 0.081 0.000 1.030 469 K CA 0.039 56.419 56.287 0.154 0.000 1.099 469 K CB 0.372 32.969 32.500 0.161 0.000 0.863 469 K HN 0.473 nan 8.250 nan 0.000 0.529 470 H N -0.473 118.611 119.070 0.024 0.000 2.665 470 H HA 0.191 3.349 4.556 -2.330 0.000 0.248 470 H C -1.083 174.262 175.328 0.029 0.000 1.175 470 H CA -0.923 55.133 56.048 0.014 0.000 0.952 470 H CB 0.218 30.008 29.762 0.047 0.000 1.883 470 H HN -0.002 nan 8.280 nan 0.000 0.623 471 D N 0.521 120.986 120.400 0.108 0.000 2.455 471 D HA -0.005 3.236 4.640 -2.330 0.000 0.241 471 D C -0.092 176.243 176.300 0.058 0.000 1.138 471 D CA 0.484 54.560 54.000 0.126 0.000 0.877 471 D CB 0.360 41.204 40.800 0.074 0.000 1.187 471 D HN 0.094 nan 8.370 nan 0.000 0.451 472 F N 2.773 122.750 119.950 0.045 0.000 2.410 472 F HA 0.370 3.496 4.527 -2.336 0.000 0.348 472 F C 1.010 176.825 175.800 0.026 0.000 1.106 472 F CA -0.128 57.880 58.000 0.013 0.000 1.163 472 F CB 0.712 39.728 39.000 0.026 0.000 1.129 472 F HN -0.110 nan 8.300 nan 0.000 0.516 473 R N 2.107 122.684 120.500 0.129 0.000 2.584 473 R HA 0.451 3.393 4.340 -2.330 0.000 0.276 473 R C -1.667 174.739 176.300 0.178 0.000 1.046 473 R CA -0.916 55.276 56.100 0.152 0.000 0.906 473 R CB 1.888 32.277 30.300 0.149 0.000 1.215 473 R HN 0.350 nan 8.270 nan 0.000 0.449 474 V N 3.078 123.082 119.914 0.149 0.000 2.406 474 V HA 0.123 2.845 4.120 -2.330 0.000 0.272 474 V C 0.437 176.691 176.094 0.267 0.000 1.043 474 V CA -0.283 62.114 62.300 0.163 0.000 0.915 474 V CB 1.034 32.899 31.823 0.071 0.000 0.988 474 V HN 0.734 nan 8.190 nan 0.000 0.466 475 W N 2.432 123.765 121.300 0.056 0.000 2.678 475 W HA 0.082 3.360 4.660 -2.304 0.000 0.256 475 W C 0.990 177.499 176.519 -0.017 0.000 1.280 475 W CA -0.518 56.934 57.345 0.178 0.000 1.345 475 W CB -0.652 29.073 29.460 0.441 0.000 1.118 475 W HN 0.523 nan 8.180 nan 0.000 0.629 476 N N -0.202 118.486 118.700 -0.019 0.000 2.453 476 N HA 0.016 3.358 4.740 -2.330 0.000 0.253 476 N C 1.383 176.711 175.510 -0.303 0.000 1.252 476 N CA 0.853 53.598 53.050 -0.507 0.000 0.917 476 N CB 0.800 39.102 38.487 -0.308 0.000 1.117 476 N HN -0.128 nan 8.380 nan 0.000 0.442 477 S N 0.526 116.027 115.700 -0.332 0.000 2.395 477 S HA -0.010 3.061 4.470 -2.330 0.000 0.225 477 S C 0.329 174.827 174.600 -0.169 0.000 1.027 477 S CA 0.599 58.696 58.200 -0.172 0.000 0.965 477 S CB 0.050 63.197 63.200 -0.089 0.000 0.812 477 S HN 0.630 nan 8.310 nan 0.000 0.482 478 Q N -0.561 119.125 119.800 -0.190 0.000 2.451 478 Q HA 0.535 3.476 4.340 -2.330 0.000 0.281 478 Q C 0.340 176.202 176.000 -0.230 0.000 1.099 478 Q CA -0.559 55.124 55.803 -0.200 0.000 0.806 478 Q CB 1.992 30.652 28.738 -0.130 0.000 1.419 478 Q HN 0.105 nan 8.270 nan 0.000 0.427 479 L N 0.485 121.567 121.223 -0.235 0.000 2.046 479 L HA -0.033 2.909 4.340 -2.330 0.000 0.208 479 L C 0.520 177.238 176.870 -0.254 0.000 1.077 479 L CA 1.349 56.063 54.840 -0.210 0.000 0.747 479 L CB -0.035 41.895 42.059 -0.215 0.000 0.896 479 L HN 0.494 nan 8.230 nan 0.000 0.432 480 I N -0.160 120.173 120.570 -0.395 0.000 2.410 480 I HA 0.347 3.119 4.170 -2.330 0.000 0.286 480 I C -0.294 175.237 176.117 -0.976 0.000 1.009 480 I CA -0.275 60.631 61.300 -0.656 0.000 1.111 480 I CB 1.445 38.986 38.000 -0.765 0.000 1.262 480 I HN 0.065 nan 8.210 nan 0.000 0.443 481 R N 4.458 124.527 120.500 -0.717 0.000 2.710 481 R HA 0.480 3.422 4.340 -2.330 0.000 0.270 481 R C -1.685 174.400 176.300 -0.357 0.000 1.021 481 R CA -1.024 54.764 56.100 -0.520 0.000 0.889 481 R CB 2.568 32.767 30.300 -0.168 0.000 1.243 481 R HN 0.402 nan 8.270 nan 0.000 0.464 482 Y N 0.346 120.680 120.300 0.056 0.000 2.310 482 Y HA 0.442 3.594 4.550 -2.330 0.000 0.326 482 Y C 0.878 176.847 175.900 0.116 0.000 1.151 482 Y CA -0.785 57.402 58.100 0.144 0.000 1.195 482 Y CB 1.514 40.150 38.460 0.293 0.000 1.210 482 Y HN 0.623 nan 8.280 nan 0.000 0.483 483 A N 1.806 124.784 122.820 0.263 0.000 2.425 483 A HA 0.540 3.461 4.320 -2.330 0.000 0.242 483 A C 0.442 177.929 177.584 -0.162 0.000 1.077 483 A CA 0.331 52.363 52.037 -0.010 0.000 0.781 483 A CB -0.210 18.777 19.000 -0.022 0.000 1.020 483 A HN 0.890 nan 8.150 nan 0.000 0.494 484 G N -0.059 108.526 108.800 -0.359 0.000 2.643 484 G HA2 0.587 3.148 3.960 -2.330 0.000 0.305 484 G HA3 0.587 3.148 3.960 -2.330 0.000 0.305 484 G C -1.367 173.266 174.900 -0.444 0.000 1.387 484 G CA -0.325 44.592 45.100 -0.304 0.000 0.982 484 G HN 0.545 nan 8.290 nan 0.000 0.501 485 Y N 0.941 121.260 120.300 0.032 0.000 2.376 485 Y HA 0.447 3.597 4.550 -2.332 0.000 0.340 485 Y C 0.617 176.518 175.900 0.002 0.000 0.965 485 Y CA -1.110 57.005 58.100 0.024 0.000 1.078 485 Y CB 2.132 40.607 38.460 0.025 0.000 1.193 485 Y HN 0.218 nan 8.280 nan 0.000 0.452 486 K N 3.615 124.098 120.400 0.138 0.000 2.368 486 K HA 0.205 3.127 4.320 -2.330 0.000 0.282 486 K C -0.489 176.155 176.600 0.072 0.000 1.035 486 K CA -0.233 56.100 56.287 0.078 0.000 0.973 486 K CB 0.685 33.213 32.500 0.047 0.000 0.957 486 K HN 0.713 nan 8.250 nan 0.000 0.474 487 Q N 2.488 122.315 119.800 0.046 0.000 2.348 487 Q HA 0.192 3.133 4.340 -2.330 0.000 0.271 487 Q C -1.803 174.203 176.000 0.010 0.000 1.067 487 Q CA -2.035 53.783 55.803 0.025 0.000 0.839 487 Q CB 1.582 30.332 28.738 0.020 0.000 1.354 487 Q HN 0.273 nan 8.270 nan 0.000 0.447 488 P HA -0.239 nan 4.420 nan 0.000 0.218 488 P C 0.600 177.898 177.300 -0.003 0.000 1.152 488 P CA 1.568 64.665 63.100 -0.005 0.000 0.857 488 P CB 0.312 32.005 31.700 -0.012 0.000 0.787 489 D N -2.203 118.195 120.400 -0.003 0.000 2.178 489 D HA -0.075 3.167 4.640 -2.330 0.000 0.201 489 D C 1.620 177.920 176.300 0.001 0.000 0.980 489 D CA 1.955 55.954 54.000 -0.002 0.000 0.842 489 D CB -0.525 40.274 40.800 -0.003 0.000 0.948 489 D HN 0.210 nan 8.370 nan 0.000 0.472 490 G N -1.220 107.583 108.800 0.005 0.000 2.238 490 G HA2 -0.247 2.315 3.960 -2.330 0.000 0.217 490 G HA3 -0.247 2.315 3.960 -2.330 0.000 0.217 490 G C 0.584 175.490 174.900 0.009 0.000 0.996 490 G CA 0.506 45.610 45.100 0.007 0.000 0.632 490 G HN 0.570 nan 8.290 nan 0.000 0.503 491 S N -0.357 115.348 115.700 0.008 0.000 2.598 491 S HA 0.751 3.822 4.470 -2.330 0.000 0.267 491 S C 0.019 174.626 174.600 0.013 0.000 1.189 491 S CA 0.517 58.722 58.200 0.008 0.000 1.010 491 S CB 1.567 64.770 63.200 0.005 0.000 1.084 491 S HN 0.641 nan 8.310 nan 0.000 0.541 492 T N 0.981 115.539 114.554 0.006 0.000 2.881 492 T HA 0.532 3.483 4.350 -2.330 0.000 0.290 492 T C -1.138 173.565 174.700 0.006 0.000 1.000 492 T CA -0.488 61.617 62.100 0.008 0.000 0.978 492 T CB 1.252 70.108 68.868 -0.020 0.000 0.997 492 T HN 0.539 nan 8.240 nan 0.000 0.443 493 L N 3.485 124.745 121.223 0.062 0.000 2.289 493 L HA 0.734 3.676 4.340 -2.330 0.000 0.285 493 L C 0.813 177.726 176.870 0.072 0.000 1.049 493 L CA 1.215 56.100 54.840 0.075 0.000 0.804 493 L CB 0.164 42.296 42.059 0.122 0.000 1.195 493 L HN 0.980 nan 8.230 nan 0.000 0.428 494 G N 3.864 112.637 108.800 -0.045 0.000 2.498 494 G HA2 -0.250 2.312 3.960 -2.330 0.000 0.251 494 G HA3 -0.250 2.312 3.960 -2.330 0.000 0.251 494 G C -0.645 173.939 174.900 -0.527 0.000 1.170 494 G CA 0.116 45.147 45.100 -0.116 0.000 0.944 494 G HN 0.823 nan 8.290 nan 0.000 0.567 495 D N 1.897 122.135 120.400 -0.271 0.000 2.412 495 D HA 0.571 3.813 4.640 -2.330 0.000 0.224 495 D C -1.124 175.099 176.300 -0.129 0.000 1.093 495 D CA -1.970 51.860 54.000 -0.284 0.000 0.850 495 D CB 1.496 42.428 40.800 0.221 0.000 1.046 495 D HN 0.002 nan 8.370 nan 0.000 0.507 496 P HA -0.014 nan 4.420 nan 0.000 0.223 496 P C 1.001 178.303 177.300 0.003 0.000 1.151 496 P CA 0.593 63.658 63.100 -0.059 0.000 0.787 496 P CB 0.249 31.916 31.700 -0.055 0.000 0.788 497 A N 0.080 122.923 122.820 0.039 0.000 2.024 497 A HA -0.167 2.754 4.320 -2.330 0.000 0.220 497 A C 1.774 179.412 177.584 0.089 0.000 1.164 497 A CA 1.551 53.636 52.037 0.081 0.000 0.643 497 A CB -0.978 18.096 19.000 0.124 0.000 0.806 497 A HN 0.163 nan 8.150 nan 0.000 0.451 498 N N -0.564 118.180 118.700 0.074 0.000 2.214 498 N HA 0.132 3.473 4.740 -2.330 0.000 0.214 498 N C 1.195 176.724 175.510 0.030 0.000 1.132 498 N CA 0.259 53.362 53.050 0.089 0.000 0.856 498 N CB 0.549 39.101 38.487 0.109 0.000 1.020 498 N HN 0.202 nan 8.380 nan 0.000 0.509 499 V N 1.333 121.245 119.914 -0.004 0.000 2.252 499 V HA -0.311 2.411 4.120 -2.330 0.000 0.249 499 V C 2.622 178.688 176.094 -0.046 0.000 1.056 499 V CA 1.939 64.215 62.300 -0.039 0.000 1.022 499 V CB -0.412 31.401 31.823 -0.016 0.000 0.641 499 V HN 0.365 nan 8.190 nan 0.000 0.445 500 Q N -1.222 118.560 119.800 -0.030 0.000 2.061 500 Q HA -0.261 2.681 4.340 -2.330 0.000 0.204 500 Q C 2.130 177.998 176.000 -0.220 0.000 0.984 500 Q CA 2.393 58.130 55.803 -0.109 0.000 0.846 500 Q CB -0.239 28.449 28.738 -0.083 0.000 0.902 500 Q HN 0.632 nan 8.270 nan 0.000 0.421 501 F N 0.645 120.405 119.950 -0.316 0.000 2.146 501 F HA -0.162 2.962 4.527 -2.338 0.000 0.298 501 F C 2.133 177.802 175.800 -0.219 0.000 1.096 501 F CA 1.872 59.658 58.000 -0.357 0.000 1.275 501 F CB -0.556 38.329 39.000 -0.192 0.000 1.008 501 F HN 0.018 nan 8.300 nan 0.000 0.480 502 T N 0.177 114.626 114.554 -0.176 0.000 2.759 502 T HA -0.221 2.731 4.350 -2.330 0.000 0.269 502 T C 1.680 176.295 174.700 -0.141 0.000 1.042 502 T CA 1.905 63.883 62.100 -0.204 0.000 1.140 502 T CB -0.372 68.373 68.868 -0.206 0.000 0.864 502 T HN 0.431 nan 8.240 nan 0.000 0.455 503 E N 0.527 120.645 120.200 -0.137 0.000 2.107 503 E HA 0.018 2.969 4.350 -2.330 0.000 0.191 503 E C 2.139 178.661 176.600 -0.130 0.000 0.982 503 E CA 0.677 57.029 56.400 -0.081 0.000 0.809 503 E CB -0.272 29.387 29.700 -0.068 0.000 0.756 503 E HN 0.472 nan 8.360 nan 0.000 0.459 504 I N 0.883 121.307 120.570 -0.243 0.000 2.286 504 I HA -0.316 2.456 4.170 -2.330 0.000 0.248 504 I C 2.356 178.327 176.117 -0.244 0.000 1.115 504 I CA 0.701 61.862 61.300 -0.231 0.000 1.392 504 I CB -0.269 37.566 38.000 -0.275 0.000 1.065 504 I HN 0.232 nan 8.210 nan 0.000 0.418 505 C N 0.747 119.817 119.300 -0.384 0.000 2.432 505 C HA -0.145 2.917 4.460 -2.330 0.000 0.277 505 C C 2.731 177.735 174.990 0.023 0.000 1.249 505 C CA 0.683 59.531 59.018 -0.283 0.000 1.725 505 C CB -0.829 26.628 27.740 -0.471 0.000 2.028 505 C HN 0.435 nan 8.230 nan 0.000 0.477 506 I N 0.623 121.252 120.570 0.099 0.000 2.226 506 I HA -0.281 2.491 4.170 -2.330 0.000 0.245 506 I C 2.707 178.832 176.117 0.015 0.000 1.100 506 I CA 1.761 63.127 61.300 0.111 0.000 1.374 506 I CB -0.704 37.359 38.000 0.106 0.000 1.057 506 I HN 0.464 nan 8.210 nan 0.000 0.413 507 Q N 0.643 120.424 119.800 -0.033 0.000 2.226 507 Q HA -0.220 2.722 4.340 -2.330 0.000 0.204 507 Q C 1.954 177.913 176.000 -0.069 0.000 0.975 507 Q CA 1.245 57.011 55.803 -0.062 0.000 0.866 507 Q CB 0.144 28.831 28.738 -0.084 0.000 0.915 507 Q HN 0.496 nan 8.270 nan 0.000 0.440 508 Q N -1.411 118.352 119.800 -0.063 0.000 2.360 508 Q HA 0.120 3.062 4.340 -2.330 0.000 0.202 508 Q C 0.767 176.740 176.000 -0.045 0.000 0.915 508 Q CA 0.861 56.624 55.803 -0.066 0.000 0.943 508 Q CB 1.392 30.073 28.738 -0.096 0.000 1.064 508 Q HN 0.587 nan 8.270 nan 0.000 0.511 509 G N 0.474 109.269 108.800 -0.009 0.000 2.168 509 G HA2 -0.203 2.359 3.960 -2.330 0.000 0.197 509 G HA3 -0.203 2.359 3.960 -2.330 0.000 0.197 509 G C -0.493 174.438 174.900 0.053 0.000 0.997 509 G CA -0.283 44.816 45.100 -0.002 0.000 0.658 509 G HN 0.300 nan 8.290 nan 0.000 0.513 510 W N 3.099 124.336 121.300 -0.105 0.000 2.295 510 W HA 0.522 3.779 4.660 -2.338 0.000 0.335 510 W C 0.471 176.962 176.519 -0.047 0.000 1.351 510 W CA -0.145 57.151 57.345 -0.083 0.000 1.273 510 W CB 0.521 29.928 29.460 -0.089 0.000 1.214 510 W HN 0.101 nan 8.180 nan 0.000 0.563 511 K N 6.371 126.484 120.400 -0.479 0.000 2.263 511 K HA 0.498 3.419 4.320 -2.330 0.000 0.282 511 K C -0.053 175.921 176.600 -1.043 0.000 1.089 511 K CA -0.467 55.500 56.287 -0.533 0.000 0.907 511 K CB 0.554 32.866 32.500 -0.313 0.000 1.148 511 K HN 0.471 nan 8.250 nan 0.000 0.470 512 A N 4.378 126.632 122.820 -0.942 0.000 2.366 512 A HA 0.291 3.213 4.320 -2.330 0.000 0.272 512 A C -1.572 175.686 177.584 -0.544 0.000 1.135 512 A CA -1.252 50.141 52.037 -1.073 0.000 0.804 512 A CB 0.189 18.944 19.000 -0.409 0.000 1.064 512 A HN 0.486 nan 8.150 nan 0.000 0.499 513 P HA -0.014 nan 4.420 nan 0.000 0.233 513 P C -0.086 177.085 177.300 -0.215 0.000 1.167 513 P CA 0.035 63.015 63.100 -0.201 0.000 0.770 513 P CB 0.047 31.712 31.700 -0.059 0.000 0.837 514 R N -0.952 119.337 120.500 -0.351 0.000 3.264 514 R HA -0.109 2.833 4.340 -2.330 0.000 0.251 514 R C 0.712 176.839 176.300 -0.287 0.000 0.971 514 R CA 0.338 55.995 56.100 -0.738 0.000 0.658 514 R CB -2.420 27.445 30.300 -0.726 0.000 1.095 514 R HN 0.366 nan 8.270 nan 0.000 0.443 515 G N -0.594 108.208 108.800 0.004 0.000 2.753 515 G HA2 0.411 2.973 3.960 -2.330 0.000 0.285 515 G HA3 0.411 2.973 3.960 -2.330 0.000 0.285 515 G C 0.257 175.252 174.900 0.159 0.000 1.344 515 G CA -0.534 44.614 45.100 0.081 0.000 1.050 515 G HN 0.219 nan 8.290 nan 0.000 0.532 516 R N -1.672 118.865 120.500 0.060 0.000 2.189 516 R HA 0.224 3.165 4.340 -2.330 0.000 0.203 516 R C -0.010 176.017 176.300 -0.454 0.000 1.012 516 R CA 0.481 56.496 56.100 -0.141 0.000 1.015 516 R CB 0.002 30.182 30.300 -0.200 0.000 0.938 516 R HN 0.353 nan 8.270 nan 0.000 0.472 517 F N 1.222 121.199 119.950 0.045 0.000 2.577 517 F HA 0.285 3.413 4.527 -2.333 0.000 0.342 517 F C -1.025 174.817 175.800 0.071 0.000 1.479 517 F CA -1.055 56.786 58.000 -0.266 0.000 1.110 517 F CB 0.929 39.585 39.000 -0.573 0.000 1.306 517 F HN -0.226 nan 8.300 nan 0.000 0.554 518 D N 1.741 122.388 120.400 0.412 0.000 2.339 518 D HA 0.166 3.408 4.640 -2.330 0.000 0.241 518 D C 0.201 176.826 176.300 0.542 0.000 1.183 518 D CA 0.077 54.368 54.000 0.486 0.000 0.859 518 D CB 2.053 43.184 40.800 0.551 0.000 1.067 518 D HN -0.048 nan 8.370 nan 0.000 0.484 519 V N 3.955 124.145 119.914 0.460 0.000 2.493 519 V HA -0.057 2.664 4.120 -2.330 0.000 0.292 519 V C 1.113 177.293 176.094 0.144 0.000 1.016 519 V CA -0.113 62.331 62.300 0.240 0.000 1.097 519 V CB -0.111 31.799 31.823 0.144 0.000 0.947 519 V HN 0.351 nan 8.190 nan 0.000 0.479 520 L N 8.534 129.736 121.223 -0.035 0.000 2.467 520 L HA 0.272 3.214 4.340 -2.330 0.000 0.270 520 L C -1.581 175.118 176.870 -0.285 0.000 1.205 520 L CA -1.307 53.362 54.840 -0.284 0.000 0.828 520 L CB 0.575 42.541 42.059 -0.156 0.000 1.101 520 L HN 0.477 nan 8.230 nan 0.000 0.479 521 P HA 0.164 nan 4.420 nan 0.000 0.274 521 P C -0.904 176.332 177.300 -0.107 0.000 1.256 521 P CA -0.431 62.477 63.100 -0.321 0.000 0.795 521 P CB 0.763 32.111 31.700 -0.586 0.000 1.038 522 L N 0.585 121.825 121.223 0.030 0.000 2.375 522 L HA 0.422 3.364 4.340 -2.330 0.000 0.271 522 L C 0.519 177.464 176.870 0.124 0.000 1.107 522 L CA -0.628 54.288 54.840 0.128 0.000 0.806 522 L CB 0.484 42.668 42.059 0.207 0.000 1.146 522 L HN 0.245 nan 8.230 nan 0.000 0.447 523 L N 4.633 125.962 121.223 0.177 0.000 2.406 523 L HA 0.523 3.465 4.340 -2.330 0.000 0.270 523 L C -1.224 175.649 176.870 0.004 0.000 0.982 523 L CA -0.350 54.514 54.840 0.041 0.000 0.843 523 L CB 1.353 43.461 42.059 0.081 0.000 1.225 523 L HN 0.520 nan 8.230 nan 0.000 0.412 524 L N 4.342 125.537 121.223 -0.046 0.000 2.362 524 L HA 0.504 3.446 4.340 -2.330 0.000 0.275 524 L C -0.522 176.251 176.870 -0.162 0.000 0.998 524 L CA -0.468 54.353 54.840 -0.032 0.000 0.820 524 L CB 2.223 44.321 42.059 0.064 0.000 1.270 524 L HN 0.558 nan 8.230 nan 0.000 0.415 525 Q N 2.805 122.505 119.800 -0.168 0.000 2.348 525 Q HA 0.679 3.620 4.340 -2.330 0.000 0.265 525 Q C -1.249 174.581 176.000 -0.283 0.000 0.998 525 Q CA -0.567 55.094 55.803 -0.236 0.000 0.831 525 Q CB 2.039 30.696 28.738 -0.136 0.000 1.251 525 Q HN 0.773 nan 8.270 nan 0.000 0.456 526 A N 4.322 126.917 122.820 -0.376 0.000 2.304 526 A HA 0.337 3.258 4.320 -2.330 0.000 0.323 526 A C 0.354 177.473 177.584 -0.775 0.000 1.195 526 A CA -0.340 51.265 52.037 -0.720 0.000 0.826 526 A CB 0.606 19.395 19.000 -0.353 0.000 1.184 526 A HN 1.107 nan 8.150 nan 0.000 0.496 527 N N 1.008 118.916 118.700 -1.320 0.000 2.693 527 N HA -0.265 3.076 4.740 -2.330 0.000 0.249 527 N C 0.972 176.282 175.510 -0.334 0.000 1.119 527 N CA 1.664 54.343 53.050 -0.619 0.000 0.717 527 N CB -0.654 37.665 38.487 -0.280 0.000 1.071 527 N HN 2.161 nan 8.380 nan 0.000 0.555 528 G N -1.428 107.184 108.800 -0.313 0.000 2.175 528 G HA2 -0.269 2.293 3.960 -2.330 0.000 0.244 528 G HA3 -0.269 2.293 3.960 -2.330 0.000 0.244 528 G C 0.066 174.895 174.900 -0.118 0.000 0.982 528 G CA 0.303 45.287 45.100 -0.193 0.000 0.641 528 G HN 0.520 nan 8.290 nan 0.000 0.527 529 N N 1.402 119.993 118.700 -0.182 0.000 2.399 529 N HA 0.291 3.632 4.740 -2.330 0.000 0.250 529 N C -0.136 175.280 175.510 -0.157 0.000 1.272 529 N CA -0.238 52.744 53.050 -0.113 0.000 0.928 529 N CB 0.333 38.749 38.487 -0.119 0.000 1.158 529 N HN 0.175 nan 8.380 nan 0.000 0.463 530 D N 1.374 121.744 120.400 -0.050 0.000 2.506 530 D HA 0.063 3.305 4.640 -2.330 0.000 0.234 530 D C -1.782 174.338 176.300 -0.300 0.000 1.143 530 D CA -0.214 53.717 54.000 -0.115 0.000 0.871 530 D CB 0.113 40.978 40.800 0.107 0.000 1.190 530 D HN 0.292 nan 8.370 nan 0.000 0.459 531 P HA 0.229 nan 4.420 nan 0.000 0.276 531 P C -0.720 176.354 177.300 -0.376 0.000 1.252 531 P CA -0.370 62.382 63.100 -0.581 0.000 0.802 531 P CB 1.154 32.134 31.700 -1.199 0.000 1.035 532 E N 0.122 120.137 120.200 -0.309 0.000 2.272 532 E HA 0.411 3.362 4.350 -2.330 0.000 0.269 532 E C -0.604 175.699 176.600 -0.496 0.000 0.877 532 E CA -0.876 55.302 56.400 -0.370 0.000 0.755 532 E CB 1.727 31.208 29.700 -0.366 0.000 1.192 532 E HN 0.328 nan 8.360 nan 0.000 0.422 533 L N 2.863 123.741 121.223 -0.574 0.000 2.397 533 L HA 0.398 3.340 4.340 -2.330 0.000 0.271 533 L C -0.769 175.562 176.870 -0.898 0.000 1.148 533 L CA 0.178 54.712 54.840 -0.511 0.000 0.825 533 L CB 0.171 42.046 42.059 -0.306 0.000 1.117 533 L HN 0.462 nan 8.230 nan 0.000 0.456 534 F N 0.589 120.376 119.950 -0.271 0.000 2.588 534 F HA 0.263 2.426 4.527 -3.939 0.000 0.314 534 F C -0.181 175.477 175.800 -0.237 0.000 1.134 534 F CA -0.795 56.945 58.000 -0.434 0.000 0.961 534 F CB 1.776 40.259 39.000 -0.860 0.000 1.239 534 F HN 0.284 nan 8.300 nan 0.000 0.448 535 Q N 3.298 123.100 119.800 0.004 0.000 2.314 535 Q HA 0.479 3.421 4.340 -2.330 0.000 0.257 535 Q C -0.474 175.670 176.000 0.240 0.000 0.975 535 Q CA -0.114 55.763 55.803 0.123 0.000 0.933 535 Q CB 0.649 29.478 28.738 0.152 0.000 1.195 535 Q HN 0.530 nan 8.270 nan 0.000 0.426 536 I N 6.716 127.453 120.570 0.279 0.000 2.741 536 I HA 0.011 2.782 4.170 -2.330 0.000 0.288 536 I C -1.771 174.469 176.117 0.205 0.000 1.192 536 I CA -1.527 59.945 61.300 0.287 0.000 1.426 536 I CB 0.190 38.278 38.000 0.147 0.000 1.367 536 I HN 0.497 nan 8.210 nan 0.000 0.563 537 P HA 0.015 nan 4.420 nan 0.000 0.258 537 P C -1.950 175.410 177.300 0.100 0.000 1.187 537 P CA -0.765 62.420 63.100 0.141 0.000 0.767 537 P CB 0.100 31.871 31.700 0.117 0.000 0.770 538 P HA -0.231 nan 4.420 nan 0.000 0.217 538 P C 1.371 178.711 177.300 0.067 0.000 1.151 538 P CA 1.465 64.618 63.100 0.087 0.000 0.849 538 P CB -0.166 31.587 31.700 0.089 0.000 0.787 539 E N -0.113 120.122 120.200 0.058 0.000 2.409 539 E HA -0.111 2.841 4.350 -2.330 0.000 0.198 539 E C 1.553 178.174 176.600 0.035 0.000 1.024 539 E CA 0.854 57.280 56.400 0.043 0.000 0.861 539 E CB -0.926 28.796 29.700 0.037 0.000 0.788 539 E HN 0.321 nan 8.360 nan 0.000 0.521 540 L N 0.888 122.134 121.223 0.038 0.000 2.529 540 L HA 0.130 3.071 4.340 -2.330 0.000 0.223 540 L C 0.607 177.495 176.870 0.029 0.000 1.113 540 L CA -0.014 54.841 54.840 0.026 0.000 0.861 540 L CB 0.541 42.608 42.059 0.013 0.000 1.012 540 L HN -0.103 nan 8.230 nan 0.000 0.461 541 V N 2.349 122.285 119.914 0.037 0.000 2.284 541 V HA 0.126 2.847 4.120 -2.330 0.000 0.260 541 V C 0.114 176.239 176.094 0.052 0.000 1.084 541 V CA -0.534 61.788 62.300 0.036 0.000 0.894 541 V CB 1.065 32.907 31.823 0.031 0.000 1.119 541 V HN 0.059 nan 8.190 nan 0.000 0.484 542 L N 5.686 126.942 121.223 0.055 0.000 2.410 542 L HA 0.364 3.306 4.340 -2.330 0.000 0.273 542 L C 0.231 177.138 176.870 0.062 0.000 1.144 542 L CA 0.738 55.604 54.840 0.043 0.000 0.863 542 L CB 0.118 42.196 42.059 0.031 0.000 1.140 542 L HN 0.643 nan 8.230 nan 0.000 0.463 543 E N 3.475 123.694 120.200 0.033 0.000 2.277 543 E HA 0.586 3.538 4.350 -2.330 0.000 0.266 543 E C -1.414 175.146 176.600 -0.068 0.000 0.901 543 E CA -1.006 55.418 56.400 0.040 0.000 0.782 543 E CB 2.508 32.266 29.700 0.097 0.000 1.228 543 E HN 0.364 nan 8.360 nan 0.000 0.424 544 V N 3.147 122.994 119.914 -0.111 0.000 2.407 544 V HA 0.297 3.018 4.120 -2.330 0.000 0.291 544 V C -2.425 173.643 176.094 -0.043 0.000 1.018 544 V CA -2.091 60.089 62.300 -0.200 0.000 0.842 544 V CB 1.394 32.852 31.823 -0.608 0.000 0.996 544 V HN 0.526 nan 8.190 nan 0.000 0.426 545 P HA 0.247 nan 4.420 nan 0.000 0.271 545 P C -0.623 176.728 177.300 0.084 0.000 1.216 545 P CA -0.139 62.972 63.100 0.018 0.000 0.771 545 P CB 0.458 32.168 31.700 0.015 0.000 0.864 546 I N 4.807 125.467 120.570 0.151 0.000 2.297 546 I HA 0.265 3.036 4.170 -2.330 0.000 0.291 546 I C 1.034 177.350 176.117 0.331 0.000 1.033 546 I CA -0.293 61.163 61.300 0.260 0.000 1.253 546 I CB -0.061 38.163 38.000 0.373 0.000 1.396 546 I HN 0.403 nan 8.210 nan 0.000 0.476 547 R N 5.420 126.069 120.500 0.248 0.000 2.919 547 R HA 0.537 3.479 4.340 -2.330 0.000 0.260 547 R C -1.082 175.260 176.300 0.069 0.000 1.067 547 R CA -0.687 55.566 56.100 0.255 0.000 1.003 547 R CB 2.136 32.572 30.300 0.226 0.000 1.192 547 R HN 0.514 nan 8.270 nan 0.000 0.488 548 H N 1.551 120.532 119.070 -0.147 0.000 2.469 548 H HA 0.297 3.455 4.556 -2.331 0.000 0.342 548 H C -1.786 173.245 175.328 -0.494 0.000 1.115 548 H CA -2.052 53.740 56.048 -0.428 0.000 1.204 548 H CB 2.498 31.936 29.762 -0.541 0.000 1.492 548 H HN 0.347 nan 8.280 nan 0.000 0.499 549 P HA -0.052 nan 4.420 nan 0.000 0.223 549 P C 0.598 177.609 177.300 -0.482 0.000 1.151 549 P CA 1.067 63.519 63.100 -1.080 0.000 0.787 549 P CB 0.792 31.685 31.700 -1.346 0.000 0.788 550 K N -1.413 118.826 120.400 -0.268 0.000 2.329 550 K HA 0.163 3.085 4.320 -2.330 0.000 0.198 550 K C 0.590 176.970 176.600 -0.367 0.000 1.085 550 K CA 0.175 56.246 56.287 -0.359 0.000 0.961 550 K CB 0.212 32.361 32.500 -0.586 0.000 0.971 550 K HN 0.144 nan 8.250 nan 0.000 0.502 551 F N 2.567 122.368 119.950 -0.248 0.000 2.368 551 F HA 0.085 3.214 4.527 -2.331 0.000 0.362 551 F C 0.905 176.396 175.800 -0.516 0.000 1.137 551 F CA -0.899 56.696 58.000 -0.675 0.000 1.161 551 F CB 0.874 38.994 39.000 -1.466 0.000 1.265 551 F HN -0.076 nan 8.300 nan 0.000 0.530 552 D N 3.607 123.938 120.400 -0.115 0.000 2.133 552 D HA -0.244 2.998 4.640 -2.330 0.000 0.192 552 D C 2.134 178.475 176.300 0.069 0.000 1.001 552 D CA 1.672 55.677 54.000 0.009 0.000 0.844 552 D CB -0.190 40.661 40.800 0.085 0.000 0.944 552 D HN 0.699 nan 8.370 nan 0.000 0.447 553 W N -0.027 121.372 121.300 0.166 0.000 2.468 553 W HA -0.116 3.145 4.660 -2.331 0.000 0.262 553 W C 1.781 178.373 176.519 0.122 0.000 1.241 553 W CA -0.207 57.197 57.345 0.100 0.000 1.232 553 W CB -1.343 28.128 29.460 0.018 0.000 1.124 553 W HN -0.084 nan 8.180 nan 0.000 0.597 554 F N 3.684 123.561 119.950 -0.121 0.000 2.091 554 F HA -0.306 2.823 4.527 -2.331 0.000 0.299 554 F C 2.842 178.724 175.800 0.136 0.000 1.103 554 F CA 3.500 61.510 58.000 0.017 0.000 1.228 554 F CB -0.337 38.589 39.000 -0.123 0.000 0.984 554 F HN -0.141 nan 8.300 nan 0.000 0.477 555 K N -0.496 120.104 120.400 0.332 0.000 2.144 555 K HA -0.262 2.660 4.320 -2.330 0.000 0.209 555 K C 1.234 177.924 176.600 0.149 0.000 1.047 555 K CA 2.173 58.599 56.287 0.231 0.000 0.927 555 K CB -0.705 31.900 32.500 0.175 0.000 0.716 555 K HN 0.238 nan 8.250 nan 0.000 0.454 556 D N 0.833 121.319 120.400 0.144 0.000 2.349 556 D HA 0.025 3.267 4.640 -2.330 0.000 0.224 556 D C 1.642 177.976 176.300 0.057 0.000 1.029 556 D CA 0.419 54.480 54.000 0.101 0.000 0.879 556 D CB 0.072 40.940 40.800 0.114 0.000 0.906 556 D HN 0.269 nan 8.370 nan 0.000 0.528 557 L N -0.062 121.168 121.223 0.012 0.000 2.549 557 L HA 0.001 2.943 4.340 -2.330 0.000 0.229 557 L C 1.556 178.432 176.870 0.011 0.000 1.158 557 L CA 0.625 55.434 54.840 -0.052 0.000 0.842 557 L CB -0.374 41.549 42.059 -0.226 0.000 0.952 557 L HN 0.105 nan 8.230 nan 0.000 0.452 558 G N 0.364 109.193 108.800 0.048 0.000 2.160 558 G HA2 -0.282 2.280 3.960 -2.330 0.000 0.251 558 G HA3 -0.282 2.280 3.960 -2.330 0.000 0.251 558 G C 0.075 175.029 174.900 0.091 0.000 1.008 558 G CA -0.082 45.072 45.100 0.090 0.000 0.724 558 G HN 0.253 nan 8.290 nan 0.000 0.514 559 L N -0.216 121.014 121.223 0.011 0.000 2.334 559 L HA 0.746 3.688 4.340 -2.330 0.000 0.277 559 L C 0.652 177.396 176.870 -0.210 0.000 1.075 559 L CA -0.495 54.282 54.840 -0.105 0.000 0.804 559 L CB 1.468 43.467 42.059 -0.100 0.000 1.174 559 L HN 0.465 nan 8.230 nan 0.000 0.438 560 K N 1.174 121.250 120.400 -0.540 0.000 2.548 560 K HA 0.543 3.464 4.320 -2.330 0.000 0.282 560 K C -1.864 174.791 176.600 0.093 0.000 1.006 560 K CA -1.053 55.102 56.287 -0.220 0.000 0.892 560 K CB 2.384 34.697 32.500 -0.311 0.000 1.499 560 K HN 0.545 nan 8.250 nan 0.000 0.433 561 W N 1.643 122.970 121.300 0.044 0.000 3.047 561 W HA 0.378 3.643 4.660 -2.325 0.000 0.341 561 W C -1.266 175.393 176.519 0.234 0.000 1.225 561 W CA -0.895 56.561 57.345 0.186 0.000 1.150 561 W CB 1.817 31.277 29.460 -0.000 0.000 1.470 561 W HN 0.708 nan 8.180 nan 0.000 0.578 562 Y N 0.089 120.363 120.300 -0.044 0.000 2.307 562 Y HA 0.565 3.721 4.550 -2.324 0.000 0.324 562 Y C 0.985 177.106 175.900 0.368 0.000 1.238 562 Y CA -0.118 58.002 58.100 0.034 0.000 1.280 562 Y CB 0.429 38.762 38.460 -0.212 0.000 1.248 562 Y HN 0.444 nan 8.280 nan 0.000 0.508 563 G N 1.620 110.663 108.800 0.405 0.000 2.511 563 G HA2 -0.017 2.545 3.960 -2.330 0.000 0.217 563 G HA3 -0.017 2.545 3.960 -2.330 0.000 0.217 563 G C -0.292 174.935 174.900 0.544 0.000 1.133 563 G CA 0.094 45.483 45.100 0.481 0.000 0.792 563 G HN 0.537 nan 8.290 nan 0.000 0.539 564 L N 2.348 123.851 121.223 0.467 0.000 2.295 564 L HA 0.484 3.425 4.340 -2.330 0.000 0.281 564 L C -2.350 174.651 176.870 0.219 0.000 1.018 564 L CA -2.583 52.422 54.840 0.275 0.000 0.841 564 L CB 1.881 44.042 42.059 0.170 0.000 1.218 564 L HN -0.186 nan 8.230 nan 0.000 0.424 565 P HA 0.368 nan 4.420 nan 0.000 0.287 565 P C -1.388 175.807 177.300 -0.175 0.000 1.294 565 P CA -0.346 62.607 63.100 -0.245 0.000 0.776 565 P CB 1.484 32.659 31.700 -0.875 0.000 0.889 566 A N 4.245 126.964 122.820 -0.169 0.000 2.745 566 A HA 0.386 3.307 4.320 -2.330 0.000 0.301 566 A C -0.439 176.902 177.584 -0.405 0.000 1.188 566 A CA -0.609 51.262 52.037 -0.277 0.000 0.746 566 A CB 0.637 19.494 19.000 -0.237 0.000 1.207 566 A HN 0.290 nan 8.150 nan 0.000 0.432 567 V N 2.756 122.264 119.914 -0.677 0.000 2.521 567 V HA 0.276 2.998 4.120 -2.330 0.000 0.286 567 V C 1.260 176.897 176.094 -0.761 0.000 1.034 567 V CA 1.259 63.104 62.300 -0.758 0.000 1.045 567 V CB 1.095 32.312 31.823 -1.011 0.000 0.974 567 V HN 1.109 nan 8.190 nan 0.000 0.480 568 S N 1.902 117.362 115.700 -0.400 0.000 2.733 568 S HA 0.052 3.123 4.470 -2.330 0.000 0.247 568 S C 0.778 175.308 174.600 -0.116 0.000 1.043 568 S CA 0.060 58.116 58.200 -0.241 0.000 1.066 568 S CB -0.352 62.744 63.200 -0.172 0.000 1.045 568 S HN 0.895 nan 8.310 nan 0.000 0.586 569 N N 0.540 119.170 118.700 -0.117 0.000 2.214 569 N HA 0.293 3.635 4.740 -2.330 0.000 0.214 569 N C 0.231 175.746 175.510 0.008 0.000 1.132 569 N CA -0.475 52.542 53.050 -0.055 0.000 0.856 569 N CB 0.116 38.554 38.487 -0.082 0.000 1.020 569 N HN 0.295 nan 8.380 nan 0.000 0.509 570 M N 1.101 120.726 119.600 0.042 0.000 2.368 570 M HA 0.345 3.427 4.480 -2.330 0.000 0.311 570 M C -0.724 175.689 176.300 0.188 0.000 1.168 570 M CA -0.861 54.514 55.300 0.124 0.000 1.044 570 M CB 2.155 34.858 32.600 0.172 0.000 1.506 570 M HN 0.087 nan 8.290 nan 0.000 0.475 571 L N 2.277 123.610 121.223 0.183 0.000 2.313 571 L HA 0.514 3.456 4.340 -2.330 0.000 0.283 571 L C -1.401 175.591 176.870 0.204 0.000 1.013 571 L CA -0.874 54.072 54.840 0.176 0.000 0.816 571 L CB 1.335 43.448 42.059 0.089 0.000 1.236 571 L HN 0.564 nan 8.230 nan 0.000 0.419 572 L N 4.977 126.333 121.223 0.221 0.000 2.257 572 L HA 0.436 3.377 4.340 -2.330 0.000 0.290 572 L C -0.410 176.511 176.870 0.086 0.000 1.044 572 L CA 0.302 55.175 54.840 0.055 0.000 0.810 572 L CB 1.132 43.219 42.059 0.046 0.000 1.193 572 L HN 0.704 nan 8.230 nan 0.000 0.425 573 E N 5.833 125.998 120.200 -0.057 0.000 2.113 573 E HA 0.474 3.426 4.350 -2.330 0.000 0.273 573 E C -1.361 175.188 176.600 -0.084 0.000 0.924 573 E CA -0.442 55.932 56.400 -0.043 0.000 0.764 573 E CB 0.841 30.505 29.700 -0.060 0.000 1.104 573 E HN 0.705 nan 8.360 nan 0.000 0.406 574 I N 3.290 123.824 120.570 -0.061 0.000 2.447 574 I HA 0.312 3.083 4.170 -2.330 0.000 0.287 574 I C 0.762 176.694 176.117 -0.307 0.000 1.023 574 I CA -0.706 60.449 61.300 -0.243 0.000 1.083 574 I CB 2.030 39.848 38.000 -0.303 0.000 1.245 574 I HN 0.835 nan 8.210 nan 0.000 0.434 575 G N 4.299 112.911 108.800 -0.314 0.000 2.390 575 G HA2 -0.121 2.440 3.960 -2.330 0.000 0.299 575 G HA3 -0.121 2.440 3.960 -2.330 0.000 0.299 575 G C 1.050 175.992 174.900 0.071 0.000 1.002 575 G CA 0.828 45.894 45.100 -0.057 0.000 0.979 575 G HN 1.565 nan 8.290 nan 0.000 0.513 576 G N -2.055 106.749 108.800 0.007 0.000 2.205 576 G HA2 -0.264 2.298 3.960 -2.330 0.000 0.261 576 G HA3 -0.264 2.298 3.960 -2.330 0.000 0.261 576 G C 0.499 175.359 174.900 -0.066 0.000 0.980 576 G CA 0.623 45.730 45.100 0.011 0.000 0.632 576 G HN 1.331 nan 8.290 nan 0.000 0.533 577 L N 0.626 121.751 121.223 -0.165 0.000 2.350 577 L HA 0.571 3.512 4.340 -2.330 0.000 0.275 577 L C 0.322 176.927 176.870 -0.442 0.000 1.099 577 L CA -0.455 54.161 54.840 -0.374 0.000 0.808 577 L CB 1.218 42.941 42.059 -0.560 0.000 1.149 577 L HN 0.137 nan 8.230 nan 0.000 0.442 578 E N 2.961 122.843 120.200 -0.531 0.000 2.155 578 E HA 0.355 3.306 4.350 -2.330 0.000 0.264 578 E C -1.477 174.832 176.600 -0.485 0.000 0.886 578 E CA -0.405 55.785 56.400 -0.350 0.000 0.752 578 E CB 1.509 31.105 29.700 -0.173 0.000 1.133 578 E HN 0.286 nan 8.360 nan 0.000 0.414 579 F N 1.891 121.818 119.950 -0.037 0.000 2.308 579 F HA 0.107 3.233 4.527 -2.334 0.000 0.370 579 F C 1.425 177.262 175.800 0.061 0.000 1.100 579 F CA -0.474 57.525 58.000 -0.001 0.000 1.108 579 F CB 1.219 40.201 39.000 -0.030 0.000 1.293 579 F HN 0.394 nan 8.300 nan 0.000 0.478 580 S N 1.233 117.052 115.700 0.199 0.000 2.528 580 S HA 0.400 3.472 4.470 -2.330 0.000 0.219 580 S C 0.686 175.408 174.600 0.203 0.000 0.985 580 S CA 0.120 58.418 58.200 0.163 0.000 0.914 580 S CB 0.213 63.482 63.200 0.114 0.000 0.776 580 S HN 0.481 nan 8.310 nan 0.000 0.526 581 A N 1.120 124.112 122.820 0.287 0.000 2.340 581 A HA 0.608 3.530 4.320 -2.330 0.000 0.297 581 A C -0.134 177.696 177.584 0.410 0.000 1.195 581 A CA -0.673 51.566 52.037 0.335 0.000 0.769 581 A CB 0.325 19.538 19.000 0.356 0.000 1.163 581 A HN 1.024 nan 8.150 nan 0.000 0.472 582 C N 0.797 120.286 119.300 0.316 0.000 3.319 582 C HA 0.479 3.541 4.460 -2.330 0.000 0.200 582 C C -2.923 172.213 174.990 0.244 0.000 1.332 582 C CA -1.789 57.386 59.018 0.262 0.000 1.170 582 C CB -0.311 27.609 27.740 0.300 0.000 1.855 582 C HN 0.547 nan 8.230 nan 0.000 0.593 583 P HA 0.339 nan 4.420 nan 0.000 0.268 583 P C -0.574 176.754 177.300 0.046 0.000 1.204 583 P CA 0.897 63.972 63.100 -0.042 0.000 0.768 583 P CB 0.399 32.043 31.700 -0.092 0.000 0.842 584 F N -0.256 119.626 119.950 -0.114 0.000 2.603 584 F HA 0.803 3.933 4.527 -2.329 0.000 0.317 584 F C -0.565 175.137 175.800 -0.164 0.000 1.066 584 F CA -1.213 56.724 58.000 -0.105 0.000 0.941 584 F CB 1.599 40.407 39.000 -0.321 0.000 1.291 584 F HN 0.383 nan 8.300 nan 0.000 0.472 585 S N 0.050 115.819 115.700 0.116 0.000 2.556 585 S HA 0.935 4.007 4.470 -2.330 0.000 0.271 585 S C -0.727 173.821 174.600 -0.086 0.000 1.135 585 S CA -0.168 58.033 58.200 0.003 0.000 0.858 585 S CB 1.488 64.769 63.200 0.135 0.000 1.114 585 S HN 1.472 nan 8.310 nan 0.000 0.468 586 G N 0.049 108.751 108.800 -0.163 0.000 3.324 586 G HA2 0.728 3.290 3.960 -2.330 0.000 0.188 586 G HA3 0.728 3.290 3.960 -2.330 0.000 0.188 586 G C -1.494 173.394 174.900 -0.020 0.000 1.384 586 G CA -0.161 44.772 45.100 -0.278 0.000 0.841 586 G HN 1.235 nan 8.290 nan 0.000 0.758 587 W N -1.493 119.802 121.300 -0.008 0.000 3.137 587 W HA 0.778 4.039 4.660 -2.332 0.000 0.324 587 W C -1.722 174.794 176.519 -0.004 0.000 1.253 587 W CA -2.206 55.150 57.345 0.017 0.000 1.183 587 W CB 0.380 29.899 29.460 0.098 0.000 1.424 587 W HN 0.437 nan 8.180 nan 0.000 0.566 588 Y N 2.682 123.174 120.300 0.321 0.000 2.346 588 Y HA 0.278 3.430 4.550 -2.331 0.000 0.330 588 Y C 1.088 177.057 175.900 0.115 0.000 1.178 588 Y CA -0.602 57.563 58.100 0.108 0.000 1.331 588 Y CB 1.244 39.671 38.460 -0.054 0.000 1.253 588 Y HN 0.420 nan 8.280 nan 0.000 0.529 589 M N 2.514 122.264 119.600 0.250 0.000 2.211 589 M HA 0.239 3.321 4.480 -2.330 0.000 0.356 589 M C 1.231 177.536 176.300 0.009 0.000 1.216 589 M CA 0.253 55.633 55.300 0.134 0.000 1.134 589 M CB 1.010 33.666 32.600 0.094 0.000 1.564 589 M HN 0.925 nan 8.290 nan 0.000 0.463 590 G N 1.254 110.020 108.800 -0.057 0.000 2.469 590 G HA2 -0.262 2.300 3.960 -2.330 0.000 0.219 590 G HA3 -0.262 2.300 3.960 -2.330 0.000 0.219 590 G C 1.195 175.954 174.900 -0.235 0.000 1.150 590 G CA 1.514 46.497 45.100 -0.195 0.000 0.763 590 G HN 0.885 nan 8.290 nan 0.000 0.561 591 T N -0.502 113.958 114.554 -0.157 0.000 2.803 591 T HA -0.102 2.850 4.350 -2.330 0.000 0.269 591 T C 1.929 176.478 174.700 -0.251 0.000 1.052 591 T CA 1.688 63.654 62.100 -0.223 0.000 1.136 591 T CB -0.334 68.370 68.868 -0.273 0.000 0.864 591 T HN 0.526 nan 8.240 nan 0.000 0.467 592 E N 0.999 121.071 120.200 -0.213 0.000 2.058 592 E HA -0.075 2.876 4.350 -2.330 0.000 0.194 592 E C 2.137 178.468 176.600 -0.448 0.000 0.997 592 E CA 1.559 57.840 56.400 -0.198 0.000 0.801 592 E CB -0.373 29.349 29.700 0.038 0.000 0.746 592 E HN 0.601 nan 8.360 nan 0.000 0.450 593 I N 0.324 120.440 120.570 -0.758 0.000 2.206 593 I HA -0.094 2.678 4.170 -2.330 0.000 0.239 593 I C 2.602 178.151 176.117 -0.947 0.000 1.078 593 I CA 1.141 61.706 61.300 -1.225 0.000 1.367 593 I CB -0.507 36.599 38.000 -1.490 0.000 1.078 593 I HN 0.113 nan 8.210 nan 0.000 0.413 594 G N 0.358 108.817 108.800 -0.568 0.000 2.403 594 G HA2 -0.099 2.463 3.960 -2.330 0.000 0.216 594 G HA3 -0.099 2.463 3.960 -2.330 0.000 0.216 594 G C 1.615 176.445 174.900 -0.117 0.000 1.154 594 G CA 0.889 45.846 45.100 -0.239 0.000 0.784 594 G HN 0.225 nan 8.290 nan 0.000 0.538 595 V N 0.292 120.097 119.914 -0.183 0.000 2.403 595 V HA 0.065 2.786 4.120 -2.330 0.000 0.239 595 V C 2.812 178.839 176.094 -0.112 0.000 1.041 595 V CA 0.992 63.215 62.300 -0.127 0.000 1.051 595 V CB -0.277 31.446 31.823 -0.167 0.000 0.704 595 V HN 0.112 nan 8.190 nan 0.000 0.472 596 R N 0.529 120.931 120.500 -0.164 0.000 2.052 596 R HA -0.015 2.926 4.340 -2.330 0.000 0.226 596 R C 1.974 178.221 176.300 -0.088 0.000 1.145 596 R CA 1.391 57.420 56.100 -0.118 0.000 0.952 596 R CB -1.038 29.188 30.300 -0.124 0.000 0.847 596 R HN 0.460 nan 8.270 nan 0.000 0.431 597 D N 0.088 120.346 120.400 -0.237 0.000 2.117 597 D HA -0.123 3.118 4.640 -2.330 0.000 0.198 597 D C 2.033 178.369 176.300 0.061 0.000 0.982 597 D CA 1.246 55.116 54.000 -0.217 0.000 0.828 597 D CB -0.188 40.083 40.800 -0.881 0.000 0.967 597 D HN 0.349 nan 8.370 nan 0.000 0.464 598 Y N -0.491 119.736 120.300 -0.121 0.000 2.347 598 Y HA -0.022 3.129 4.550 -2.331 0.000 0.294 598 Y C 2.247 178.196 175.900 0.081 0.000 1.117 598 Y CA 0.188 58.297 58.100 0.015 0.000 1.184 598 Y CB 0.398 38.834 38.460 -0.039 0.000 1.047 598 Y HN 0.022 nan 8.280 nan 0.000 0.546 599 C N -0.911 118.497 119.300 0.180 0.000 3.230 599 C HA 0.166 3.227 4.460 -2.330 0.000 0.300 599 C C 0.116 175.145 174.990 0.066 0.000 1.292 599 C CA -0.747 58.339 59.018 0.114 0.000 1.707 599 C CB -0.670 27.114 27.740 0.074 0.000 2.181 599 C HN 0.225 nan 8.230 nan 0.000 0.655 600 D N 2.204 122.636 120.400 0.055 0.000 2.493 600 D HA -0.050 3.191 4.640 -2.330 0.000 0.240 600 D C 1.317 177.650 176.300 0.056 0.000 1.142 600 D CA 0.402 54.423 54.000 0.035 0.000 0.872 600 D CB 0.341 41.159 40.800 0.030 0.000 1.173 600 D HN 0.309 nan 8.370 nan 0.000 0.467 601 N N 1.375 120.097 118.700 0.037 0.000 2.137 601 N HA -0.223 3.119 4.740 -2.330 0.000 0.190 601 N C 0.839 176.373 175.510 0.040 0.000 1.017 601 N CA 1.537 54.612 53.050 0.041 0.000 0.859 601 N CB 0.127 38.632 38.487 0.029 0.000 1.002 601 N HN 0.317 nan 8.380 nan 0.000 0.428 602 S N -0.886 114.834 115.700 0.034 0.000 2.597 602 S HA 0.298 3.369 4.470 -2.330 0.000 0.224 602 S C 0.991 175.611 174.600 0.033 0.000 0.955 602 S CA -0.649 57.568 58.200 0.029 0.000 0.933 602 S CB 0.549 63.764 63.200 0.027 0.000 0.788 602 S HN 0.133 nan 8.310 nan 0.000 0.488 603 R N 0.299 120.833 120.500 0.057 0.000 2.647 603 R HA 0.403 3.345 4.340 -2.330 0.000 0.124 603 R C 0.750 177.084 176.300 0.056 0.000 1.294 603 R CA -0.470 55.680 56.100 0.083 0.000 1.060 603 R CB -0.989 29.413 30.300 0.171 0.000 1.282 603 R HN 0.293 nan 8.270 nan 0.000 0.430 604 Y N 1.448 121.854 120.300 0.177 0.000 2.373 604 Y HA -0.006 3.145 4.550 -2.332 0.000 0.293 604 Y C 0.760 176.728 175.900 0.113 0.000 1.129 604 Y CA 1.238 59.442 58.100 0.172 0.000 1.226 604 Y CB -0.104 38.527 38.460 0.285 0.000 1.000 604 Y HN 0.549 nan 8.280 nan 0.000 0.549 605 N N 0.853 119.697 118.700 0.239 0.000 2.738 605 N HA -0.214 3.127 4.740 -2.330 0.000 0.249 605 N C 0.403 175.996 175.510 0.138 0.000 1.047 605 N CA 0.376 53.516 53.050 0.149 0.000 0.707 605 N CB -1.089 37.456 38.487 0.097 0.000 0.937 605 N HN 0.603 nan 8.380 nan 0.000 0.545 606 I N -2.842 117.816 120.570 0.146 0.000 3.812 606 I HA 0.076 2.847 4.170 -2.330 0.000 0.320 606 I C 1.738 177.916 176.117 0.101 0.000 1.276 606 I CA -0.384 60.972 61.300 0.094 0.000 1.164 606 I CB -0.046 37.970 38.000 0.026 0.000 1.009 606 I HN 0.186 nan 8.210 nan 0.000 0.431 607 L N 1.069 122.375 121.223 0.139 0.000 1.989 607 L HA -0.166 2.776 4.340 -2.330 0.000 0.211 607 L C 2.707 179.740 176.870 0.272 0.000 1.071 607 L CA 1.784 56.739 54.840 0.191 0.000 0.749 607 L CB -0.514 41.637 42.059 0.153 0.000 0.890 607 L HN 0.359 nan 8.230 nan 0.000 0.431 608 E N -0.071 120.282 120.200 0.255 0.000 2.049 608 E HA -0.293 2.659 4.350 -2.330 0.000 0.198 608 E C 2.040 178.659 176.600 0.032 0.000 1.007 608 E CA 1.794 58.294 56.400 0.166 0.000 0.809 608 E CB -0.117 29.635 29.700 0.088 0.000 0.749 608 E HN 0.545 nan 8.360 nan 0.000 0.450 609 E N 0.112 120.321 120.200 0.014 0.000 2.058 609 E HA -0.177 2.775 4.350 -2.330 0.000 0.194 609 E C 2.232 178.775 176.600 -0.096 0.000 0.997 609 E CA 1.293 57.659 56.400 -0.057 0.000 0.801 609 E CB 0.010 29.680 29.700 -0.050 0.000 0.746 609 E HN 0.062 nan 8.360 nan 0.000 0.450 610 V N 1.210 121.110 119.914 -0.023 0.000 2.307 610 V HA -0.252 2.470 4.120 -2.330 0.000 0.245 610 V C 2.298 178.378 176.094 -0.023 0.000 1.045 610 V CA 1.807 64.106 62.300 -0.001 0.000 1.024 610 V CB -0.688 31.221 31.823 0.142 0.000 0.651 610 V HN 0.332 nan 8.190 nan 0.000 0.449 611 A N -0.690 122.171 122.820 0.068 0.000 2.019 611 A HA -0.229 2.693 4.320 -2.330 0.000 0.219 611 A C 2.299 179.806 177.584 -0.128 0.000 1.164 611 A CA 1.797 53.875 52.037 0.069 0.000 0.644 611 A CB -0.419 18.753 19.000 0.287 0.000 0.805 611 A HN 0.528 nan 8.150 nan 0.000 0.449 612 K N -0.445 119.839 120.400 -0.195 0.000 2.057 612 K HA -0.105 2.816 4.320 -2.330 0.000 0.207 612 K C 1.902 178.279 176.600 -0.373 0.000 1.049 612 K CA 1.250 57.378 56.287 -0.265 0.000 0.931 612 K CB -0.104 32.255 32.500 -0.234 0.000 0.714 612 K HN 0.194 nan 8.250 nan 0.000 0.440 613 K N 0.474 120.550 120.400 -0.540 0.000 2.148 613 K HA -0.014 2.907 4.320 -2.330 0.000 0.204 613 K C 1.808 177.806 176.600 -1.002 0.000 1.050 613 K CA 1.079 56.764 56.287 -1.003 0.000 0.942 613 K CB -0.006 31.494 32.500 -1.665 0.000 0.724 613 K HN 0.224 nan 8.250 nan 0.000 0.446 614 M N 0.464 119.712 119.600 -0.587 0.000 2.659 614 M HA -0.060 3.022 4.480 -2.330 0.000 0.243 614 M C -0.020 176.168 176.300 -0.188 0.000 1.111 614 M CA 0.457 55.580 55.300 -0.294 0.000 1.070 614 M CB -0.083 32.461 32.600 -0.095 0.000 1.525 614 M HN 0.135 nan 8.290 nan 0.000 0.517 615 D N 1.993 122.255 120.400 -0.230 0.000 2.708 615 D HA -0.184 3.058 4.640 -2.330 0.000 0.236 615 D C -0.716 175.524 176.300 -0.099 0.000 1.146 615 D CA 0.429 54.333 54.000 -0.161 0.000 0.662 615 D CB -0.640 40.081 40.800 -0.131 0.000 1.059 615 D HN 0.341 nan 8.370 nan 0.000 0.428 616 L N 0.170 121.340 121.223 -0.087 0.000 2.466 616 L HA 0.192 3.133 4.340 -2.330 0.000 0.257 616 L C 1.055 177.870 176.870 -0.093 0.000 1.189 616 L CA -0.411 54.413 54.840 -0.026 0.000 0.813 616 L CB 0.359 42.468 42.059 0.083 0.000 1.118 616 L HN -0.052 nan 8.230 nan 0.000 0.471 617 D N 1.377 121.755 120.400 -0.038 0.000 2.383 617 D HA 0.134 3.376 4.640 -2.330 0.000 0.245 617 D C 0.578 176.759 176.300 -0.198 0.000 1.263 617 D CA 0.287 54.239 54.000 -0.081 0.000 0.936 617 D CB 0.590 41.388 40.800 -0.003 0.000 1.053 617 D HN 0.338 nan 8.370 nan 0.000 0.507 618 M N 2.318 121.651 119.600 -0.445 0.000 2.563 618 M HA 0.111 3.193 4.480 -2.330 0.000 0.231 618 M C 1.739 177.773 176.300 -0.442 0.000 1.136 618 M CA -0.007 54.734 55.300 -0.930 0.000 1.026 618 M CB 0.355 32.304 32.600 -1.086 0.000 1.597 618 M HN 0.271 nan 8.290 nan 0.000 0.495 619 R N 1.592 121.979 120.500 -0.189 0.000 2.092 619 R HA -0.047 2.894 4.340 -2.330 0.000 0.231 619 R C 0.066 176.384 176.300 0.030 0.000 1.119 619 R CA 1.011 57.069 56.100 -0.070 0.000 0.970 619 R CB 0.121 30.394 30.300 -0.045 0.000 0.864 619 R HN 0.378 nan 8.270 nan 0.000 0.440 620 K N -1.014 119.450 120.400 0.106 0.000 2.422 620 K HA 0.235 3.156 4.320 -2.330 0.000 0.251 620 K C 0.470 177.246 176.600 0.294 0.000 0.933 620 K CA -0.443 55.940 56.287 0.160 0.000 0.798 620 K CB 1.792 34.353 32.500 0.102 0.000 1.238 620 K HN -0.181 nan 8.250 nan 0.000 0.428 621 T N -2.340 112.351 114.554 0.229 0.000 2.915 621 T HA -0.189 2.762 4.350 -2.330 0.000 0.269 621 T C 1.742 176.489 174.700 0.078 0.000 1.071 621 T CA 1.520 63.715 62.100 0.158 0.000 1.132 621 T CB -0.464 68.437 68.868 0.055 0.000 0.878 621 T HN 0.621 nan 8.240 nan 0.000 0.479 622 S N 1.948 117.703 115.700 0.091 0.000 2.555 622 S HA -0.031 3.040 4.470 -2.330 0.000 0.230 622 S C 2.080 176.726 174.600 0.077 0.000 0.978 622 S CA 0.673 58.909 58.200 0.060 0.000 0.934 622 S CB -0.795 62.434 63.200 0.049 0.000 0.766 622 S HN 0.747 nan 8.310 nan 0.000 0.533 623 S N 1.883 117.667 115.700 0.139 0.000 2.555 623 S HA 0.174 3.246 4.470 -2.330 0.000 0.230 623 S C 0.995 175.674 174.600 0.132 0.000 0.978 623 S CA 0.210 58.501 58.200 0.151 0.000 0.934 623 S CB -1.072 62.256 63.200 0.212 0.000 0.766 623 S HN 0.639 nan 8.310 nan 0.000 0.533 624 L N 0.609 121.867 121.223 0.058 0.000 3.737 624 L HA -0.194 2.747 4.340 -2.330 0.000 0.418 624 L C 1.738 178.592 176.870 -0.026 0.000 1.216 624 L CA 0.786 55.599 54.840 -0.045 0.000 0.915 624 L CB -2.603 39.445 42.059 -0.017 0.000 1.834 624 L HN 0.745 nan 8.230 nan 0.000 0.943 625 W N 0.216 121.528 121.300 0.021 0.000 2.338 625 W HA -0.179 3.082 4.660 -2.331 0.000 0.304 625 W C 1.775 178.313 176.519 0.031 0.000 1.212 625 W CA 1.406 58.764 57.345 0.023 0.000 1.264 625 W CB -0.780 28.685 29.460 0.008 0.000 1.142 625 W HN 0.268 nan 8.180 nan 0.000 0.512 626 K N 1.034 120.939 120.400 -0.824 0.000 2.063 626 K HA -0.180 2.741 4.320 -2.330 0.000 0.208 626 K C 1.531 177.991 176.600 -0.233 0.000 1.048 626 K CA 2.450 58.348 56.287 -0.650 0.000 0.928 626 K CB -0.389 31.589 32.500 -0.870 0.000 0.713 626 K HN 0.081 nan 8.250 nan 0.000 0.442 627 D N 0.523 120.803 120.400 -0.201 0.000 2.144 627 D HA -0.135 3.107 4.640 -2.330 0.000 0.200 627 D C 1.971 178.275 176.300 0.007 0.000 0.978 627 D CA 0.954 54.904 54.000 -0.083 0.000 0.833 627 D CB 0.012 40.769 40.800 -0.072 0.000 0.961 627 D HN 0.200 nan 8.370 nan 0.000 0.470 628 Q N 0.176 120.005 119.800 0.049 0.000 2.050 628 Q HA -0.092 2.849 4.340 -2.330 0.000 0.202 628 Q C 2.316 178.412 176.000 0.160 0.000 0.980 628 Q CA 1.332 57.205 55.803 0.117 0.000 0.840 628 Q CB -0.176 28.652 28.738 0.149 0.000 0.898 628 Q HN 0.313 nan 8.270 nan 0.000 0.424 629 A N 0.893 123.816 122.820 0.172 0.000 1.902 629 A HA -0.188 2.734 4.320 -2.330 0.000 0.217 629 A C 2.058 179.758 177.584 0.194 0.000 1.181 629 A CA 1.141 53.309 52.037 0.218 0.000 0.623 629 A CB -0.720 18.425 19.000 0.242 0.000 0.818 629 A HN 0.345 nan 8.150 nan 0.000 0.443 630 L N 0.117 121.408 121.223 0.113 0.000 2.013 630 L HA -0.182 2.759 4.340 -2.330 0.000 0.212 630 L C 2.439 179.373 176.870 0.107 0.000 1.073 630 L CA 2.209 57.100 54.840 0.085 0.000 0.753 630 L CB -0.601 41.464 42.059 0.009 0.000 0.890 630 L HN 0.183 nan 8.230 nan 0.000 0.432 631 V N -0.227 119.752 119.914 0.108 0.000 2.287 631 V HA -0.272 2.450 4.120 -2.330 0.000 0.248 631 V C 2.653 178.844 176.094 0.163 0.000 1.053 631 V CA 1.954 64.326 62.300 0.120 0.000 1.027 631 V CB -0.764 31.128 31.823 0.115 0.000 0.646 631 V HN 0.477 nan 8.190 nan 0.000 0.447 632 E N -0.077 120.265 120.200 0.237 0.000 2.077 632 E HA -0.182 2.770 4.350 -2.330 0.000 0.193 632 E C 2.161 178.933 176.600 0.287 0.000 0.989 632 E CA 1.387 57.994 56.400 0.345 0.000 0.800 632 E CB -0.384 29.588 29.700 0.454 0.000 0.746 632 E HN 0.584 nan 8.360 nan 0.000 0.452 633 I N 1.760 122.515 120.570 0.308 0.000 2.163 633 I HA -0.298 2.474 4.170 -2.330 0.000 0.243 633 I C 2.116 178.321 176.117 0.147 0.000 1.085 633 I CA 1.055 62.547 61.300 0.319 0.000 1.347 633 I CB -0.303 37.916 38.000 0.365 0.000 1.044 633 I HN 0.095 nan 8.210 nan 0.000 0.408 634 N N 0.669 119.431 118.700 0.104 0.000 2.270 634 N HA -0.083 3.259 4.740 -2.330 0.000 0.181 634 N C 1.981 177.494 175.510 0.006 0.000 1.016 634 N CA 1.197 54.269 53.050 0.037 0.000 0.870 634 N CB -0.001 38.505 38.487 0.032 0.000 0.979 634 N HN 0.366 nan 8.380 nan 0.000 0.431 635 I N 1.526 122.090 120.570 -0.011 0.000 2.179 635 I HA -0.250 2.522 4.170 -2.330 0.000 0.242 635 I C 2.498 178.493 176.117 -0.204 0.000 1.088 635 I CA 0.880 62.112 61.300 -0.113 0.000 1.357 635 I CB -0.289 37.603 38.000 -0.179 0.000 1.051 635 I HN 0.056 nan 8.210 nan 0.000 0.409 636 A N 0.248 122.899 122.820 -0.280 0.000 1.908 636 A HA -0.168 2.754 4.320 -2.330 0.000 0.218 636 A C 2.436 179.990 177.584 -0.049 0.000 1.181 636 A CA 1.895 53.731 52.037 -0.335 0.000 0.627 636 A CB -0.936 17.607 19.000 -0.761 0.000 0.818 636 A HN 0.256 nan 8.150 nan 0.000 0.445 637 V N -0.090 119.827 119.914 0.005 0.000 2.270 637 V HA -0.224 2.498 4.120 -2.330 0.000 0.245 637 V C 2.571 178.696 176.094 0.051 0.000 1.043 637 V CA 1.914 64.247 62.300 0.055 0.000 1.014 637 V CB -0.734 31.040 31.823 -0.081 0.000 0.645 637 V HN 0.575 nan 8.190 nan 0.000 0.447 638 L N -1.161 120.053 121.223 -0.015 0.000 2.042 638 L HA -0.237 2.704 4.340 -2.330 0.000 0.210 638 L C 2.491 179.414 176.870 0.089 0.000 1.076 638 L CA 2.080 56.926 54.840 0.010 0.000 0.749 638 L CB -0.750 41.308 42.059 -0.001 0.000 0.893 638 L HN 0.431 nan 8.230 nan 0.000 0.432 639 Y N 0.447 120.709 120.300 -0.062 0.000 2.145 639 Y HA -0.250 2.902 4.550 -2.330 0.000 0.286 639 Y C 2.765 178.662 175.900 -0.005 0.000 1.145 639 Y CA 1.675 59.729 58.100 -0.077 0.000 1.148 639 Y CB -0.265 38.081 38.460 -0.190 0.000 0.981 639 Y HN 0.057 nan 8.280 nan 0.000 0.507 640 S N 0.222 115.934 115.700 0.019 0.000 2.353 640 S HA -0.183 2.888 4.470 -2.330 0.000 0.222 640 S C 1.799 176.394 174.600 -0.009 0.000 1.035 640 S CA 1.653 59.836 58.200 -0.029 0.000 1.025 640 S CB -0.788 62.496 63.200 0.139 0.000 0.902 640 S HN 0.444 nan 8.310 nan 0.000 0.440 641 F N 1.901 121.806 119.950 -0.075 0.000 2.134 641 F HA -0.105 3.024 4.527 -2.331 0.000 0.299 641 F C 2.671 178.420 175.800 -0.084 0.000 1.097 641 F CA 1.151 59.125 58.000 -0.044 0.000 1.264 641 F CB -0.655 38.348 39.000 0.004 0.000 1.001 641 F HN 0.223 nan 8.300 nan 0.000 0.479 642 Q N -0.838 119.006 119.800 0.074 0.000 2.119 642 Q HA -0.142 2.800 4.340 -2.330 0.000 0.201 642 Q C 2.327 178.252 176.000 -0.124 0.000 0.972 642 Q CA 1.683 57.469 55.803 -0.028 0.000 0.847 642 Q CB -0.340 28.379 28.738 -0.031 0.000 0.903 642 Q HN 0.239 nan 8.270 nan 0.000 0.433 643 S N 0.917 116.464 115.700 -0.256 0.000 2.423 643 S HA -0.103 2.968 4.470 -2.330 0.000 0.231 643 S C 0.806 175.293 174.600 -0.188 0.000 1.014 643 S CA 1.116 59.132 58.200 -0.307 0.000 0.965 643 S CB -0.017 62.843 63.200 -0.565 0.000 0.785 643 S HN 0.313 nan 8.310 nan 0.000 0.495 644 D N 0.446 120.749 120.400 -0.160 0.000 2.339 644 D HA 0.180 3.421 4.640 -2.330 0.000 0.217 644 D C -0.002 176.238 176.300 -0.101 0.000 1.050 644 D CA 0.122 54.043 54.000 -0.132 0.000 0.856 644 D CB 0.002 40.700 40.800 -0.168 0.000 0.922 644 D HN 0.068 nan 8.370 nan 0.000 0.518 645 K N -0.583 119.768 120.400 -0.082 0.000 3.148 645 K HA -0.135 2.787 4.320 -2.330 0.000 0.267 645 K C -0.883 175.690 176.600 -0.045 0.000 0.996 645 K CA 0.225 56.477 56.287 -0.058 0.000 0.737 645 K CB -1.726 30.738 32.500 -0.059 0.000 1.308 645 K HN 0.018 nan 8.250 nan 0.000 0.470 646 V N 0.977 120.877 119.914 -0.024 0.000 2.370 646 V HA 0.201 2.922 4.120 -2.330 0.000 0.283 646 V C 0.777 176.960 176.094 0.148 0.000 1.023 646 V CA -0.815 61.501 62.300 0.027 0.000 0.857 646 V CB 1.850 33.615 31.823 -0.098 0.000 0.985 646 V HN 0.334 nan 8.190 nan 0.000 0.443 647 T N 6.544 121.139 114.554 0.069 0.000 2.933 647 T HA 0.350 3.301 4.350 -2.330 0.000 0.306 647 T C -0.229 174.554 174.700 0.137 0.000 1.045 647 T CA 0.919 62.992 62.100 -0.046 0.000 1.143 647 T CB 0.083 68.764 68.868 -0.311 0.000 1.003 647 T HN 0.582 nan 8.240 nan 0.000 0.540 648 I N 2.324 122.923 120.570 0.048 0.000 2.908 648 I HA 0.591 3.363 4.170 -2.330 0.000 0.300 648 I C -1.487 174.674 176.117 0.075 0.000 1.385 648 I CA -0.955 60.410 61.300 0.108 0.000 1.004 648 I CB 1.912 39.894 38.000 -0.029 0.000 1.309 648 I HN 0.446 nan 8.210 nan 0.000 0.449 649 V N 5.256 125.271 119.914 0.168 0.000 2.604 649 V HA 0.491 3.212 4.120 -2.330 0.000 0.305 649 V C -1.029 175.119 176.094 0.091 0.000 1.043 649 V CA -0.277 62.109 62.300 0.144 0.000 0.888 649 V CB 2.176 34.157 31.823 0.264 0.000 0.995 649 V HN 0.874 nan 8.190 nan 0.000 0.429 650 D N 3.909 124.342 120.400 0.055 0.000 2.344 650 D HA 0.150 3.392 4.640 -2.330 0.000 0.244 650 D C 1.275 177.578 176.300 0.004 0.000 1.134 650 D CA 0.167 54.182 54.000 0.025 0.000 0.930 650 D CB 0.445 41.231 40.800 -0.023 0.000 1.175 650 D HN 0.738 nan 8.370 nan 0.000 0.437 651 H N 0.179 119.192 119.070 -0.095 0.000 2.456 651 H HA -0.148 3.010 4.556 -2.331 0.000 0.296 651 H C 0.992 176.226 175.328 -0.156 0.000 1.079 651 H CA 1.318 57.271 56.048 -0.158 0.000 1.322 651 H CB -0.586 29.027 29.762 -0.248 0.000 1.388 651 H HN 0.542 nan 8.280 nan 0.000 0.538 652 H N 0.661 119.558 119.070 -0.289 0.000 2.333 652 H HA -0.066 3.092 4.556 -2.330 0.000 0.302 652 H C 2.467 177.782 175.328 -0.023 0.000 1.075 652 H CA 1.499 57.463 56.048 -0.140 0.000 1.348 652 H CB -0.060 29.587 29.762 -0.191 0.000 1.393 652 H HN 0.437 nan 8.280 nan 0.000 0.509 653 S N 0.703 116.462 115.700 0.098 0.000 2.387 653 S HA -0.035 3.037 4.470 -2.330 0.000 0.226 653 S C 2.428 177.101 174.600 0.123 0.000 1.026 653 S CA 0.896 59.156 58.200 0.099 0.000 0.972 653 S CB -0.224 63.023 63.200 0.078 0.000 0.814 653 S HN 0.421 nan 8.310 nan 0.000 0.477 654 A N 1.239 124.134 122.820 0.124 0.000 1.902 654 A HA -0.079 2.843 4.320 -2.330 0.000 0.217 654 A C 2.525 180.213 177.584 0.172 0.000 1.181 654 A CA 2.466 54.596 52.037 0.154 0.000 0.623 654 A CB -1.720 17.362 19.000 0.136 0.000 0.818 654 A HN 0.807 nan 8.150 nan 0.000 0.443 655 T N -2.408 112.231 114.554 0.142 0.000 2.812 655 T HA -0.119 2.833 4.350 -2.330 0.000 0.264 655 T C 1.770 176.600 174.700 0.218 0.000 1.042 655 T CA 1.334 63.539 62.100 0.175 0.000 1.140 655 T CB -0.400 68.539 68.868 0.118 0.000 0.870 655 T HN 0.573 nan 8.240 nan 0.000 0.445 656 E N 1.233 121.536 120.200 0.171 0.000 2.065 656 E HA -0.203 2.749 4.350 -2.330 0.000 0.201 656 E C 2.384 179.077 176.600 0.155 0.000 1.016 656 E CA 1.697 58.187 56.400 0.151 0.000 0.818 656 E CB -0.330 29.440 29.700 0.116 0.000 0.749 656 E HN 0.559 nan 8.360 nan 0.000 0.453 657 S N 0.080 115.880 115.700 0.166 0.000 2.370 657 S HA -0.175 2.897 4.470 -2.330 0.000 0.226 657 S C 1.528 176.250 174.600 0.204 0.000 1.033 657 S CA 1.277 59.576 58.200 0.166 0.000 1.011 657 S CB -0.487 62.816 63.200 0.170 0.000 0.852 657 S HN 0.378 nan 8.310 nan 0.000 0.457 658 F N 2.345 122.369 119.950 0.125 0.000 2.134 658 F HA -0.101 3.028 4.527 -2.331 0.000 0.299 658 F C 1.886 177.787 175.800 0.167 0.000 1.097 658 F CA 1.033 59.128 58.000 0.158 0.000 1.264 658 F CB -0.273 38.801 39.000 0.124 0.000 1.001 658 F HN 0.086 nan 8.300 nan 0.000 0.479 659 I N 0.666 121.323 120.570 0.144 0.000 2.208 659 I HA -0.316 2.456 4.170 -2.330 0.000 0.245 659 I C 2.455 178.555 176.117 -0.028 0.000 1.097 659 I CA 1.487 62.813 61.300 0.043 0.000 1.363 659 I CB -1.337 36.736 38.000 0.121 0.000 1.051 659 I HN 0.225 nan 8.210 nan 0.000 0.413 660 K N -0.103 120.313 120.400 0.027 0.000 2.063 660 K HA -0.272 2.650 4.320 -2.330 0.000 0.208 660 K C 2.296 178.901 176.600 0.009 0.000 1.048 660 K CA 1.778 58.081 56.287 0.027 0.000 0.928 660 K CB -0.209 32.327 32.500 0.060 0.000 0.713 660 K HN 0.326 nan 8.250 nan 0.000 0.442 661 H N 0.386 119.386 119.070 -0.117 0.000 2.326 661 H HA -0.019 3.139 4.556 -2.330 0.000 0.301 661 H C 2.053 177.253 175.328 -0.214 0.000 1.081 661 H CA 2.080 58.036 56.048 -0.153 0.000 1.334 661 H CB -0.106 29.549 29.762 -0.178 0.000 1.385 661 H HN 0.093 nan 8.280 nan 0.000 0.504 662 M N 0.175 119.468 119.600 -0.513 0.000 2.082 662 M HA -0.215 2.867 4.480 -2.330 0.000 0.258 662 M C 2.162 178.414 176.300 -0.080 0.000 1.069 662 M CA 2.229 57.314 55.300 -0.359 0.000 1.102 662 M CB -0.185 32.236 32.600 -0.298 0.000 1.336 662 M HN 0.470 nan 8.290 nan 0.000 0.404 663 E N -0.070 120.078 120.200 -0.087 0.000 2.058 663 E HA -0.203 2.749 4.350 -2.330 0.000 0.194 663 E C 1.723 178.322 176.600 -0.002 0.000 0.997 663 E CA 1.227 57.614 56.400 -0.022 0.000 0.801 663 E CB -0.251 29.431 29.700 -0.030 0.000 0.746 663 E HN 0.493 nan 8.360 nan 0.000 0.450 664 N N 0.965 119.639 118.700 -0.045 0.000 2.061 664 N HA -0.179 3.162 4.740 -2.330 0.000 0.193 664 N C 1.670 177.143 175.510 -0.061 0.000 1.030 664 N CA 1.086 54.117 53.050 -0.032 0.000 0.856 664 N CB -0.235 38.251 38.487 -0.001 0.000 1.023 664 N HN 0.198 nan 8.380 nan 0.000 0.424 665 E N -0.004 120.090 120.200 -0.178 0.000 2.106 665 E HA -0.127 2.825 4.350 -2.330 0.000 0.192 665 E C 1.976 178.470 176.600 -0.176 0.000 0.984 665 E CA 0.686 56.947 56.400 -0.232 0.000 0.806 665 E CB -0.412 29.024 29.700 -0.440 0.000 0.750 665 E HN 0.496 nan 8.360 nan 0.000 0.458 666 Y N 1.499 121.727 120.300 -0.122 0.000 2.181 666 Y HA -0.204 2.948 4.550 -2.330 0.000 0.288 666 Y C 2.620 178.496 175.900 -0.039 0.000 1.146 666 Y CA 2.077 60.142 58.100 -0.058 0.000 1.164 666 Y CB -0.158 38.275 38.460 -0.044 0.000 0.982 666 Y HN 0.104 nan 8.280 nan 0.000 0.515 667 R N -1.889 118.664 120.500 0.087 0.000 2.153 667 R HA 0.004 2.946 4.340 -2.330 0.000 0.218 667 R C 1.705 178.010 176.300 0.008 0.000 1.072 667 R CA 1.552 57.678 56.100 0.043 0.000 0.990 667 R CB -1.061 29.259 30.300 0.033 0.000 0.889 667 R HN 0.225 nan 8.270 nan 0.000 0.452 668 C N -0.451 118.843 119.300 -0.010 0.000 2.558 668 C HA 0.340 3.402 4.460 -2.330 0.000 0.288 668 C C 2.264 177.235 174.990 -0.031 0.000 1.338 668 C CA -0.103 58.909 59.018 -0.010 0.000 1.760 668 C CB -0.328 27.419 27.740 0.013 0.000 2.159 668 C HN 0.525 nan 8.230 nan 0.000 0.518 669 R N -0.317 120.138 120.500 -0.075 0.000 2.469 669 R HA 0.243 3.184 4.340 -2.330 0.000 0.250 669 R C 1.373 177.594 176.300 -0.131 0.000 0.909 669 R CA 0.853 56.892 56.100 -0.101 0.000 1.050 669 R CB 0.461 30.675 30.300 -0.143 0.000 1.256 669 R HN 0.449 nan 8.270 nan 0.000 0.550 670 G N -0.007 108.706 108.800 -0.146 0.000 2.143 670 G HA2 -0.196 2.365 3.960 -2.330 0.000 0.249 670 G HA3 -0.196 2.365 3.960 -2.330 0.000 0.249 670 G C 0.144 174.821 174.900 -0.371 0.000 0.981 670 G CA 0.162 45.172 45.100 -0.150 0.000 0.665 670 G HN 0.776 nan 8.290 nan 0.000 0.528 671 G N -2.428 105.968 108.800 -0.674 0.000 2.320 671 G HA2 0.544 3.106 3.960 -2.330 0.000 0.297 671 G HA3 0.544 3.106 3.960 -2.330 0.000 0.297 671 G C -0.992 173.488 174.900 -0.699 0.000 1.344 671 G CA 0.361 44.745 45.100 -1.193 0.000 0.851 671 G HN 1.830 nan 8.290 nan 0.000 0.567 672 C N 2.080 121.124 119.300 -0.426 0.000 2.833 672 C HA 0.695 3.757 4.460 -2.330 0.000 0.383 672 C C -2.571 172.360 174.990 -0.099 0.000 1.058 672 C CA -1.142 57.769 59.018 -0.179 0.000 1.259 672 C CB 1.053 28.710 27.740 -0.137 0.000 1.726 672 C HN 0.683 nan 8.230 nan 0.000 0.484 673 P HA 0.447 nan 4.420 nan 0.000 0.271 673 P C -0.724 176.485 177.300 -0.151 0.000 1.216 673 P CA 0.458 63.178 63.100 -0.634 0.000 0.771 673 P CB 1.225 32.369 31.700 -0.927 0.000 0.864 674 A N 2.216 125.017 122.820 -0.031 0.000 2.488 674 A HA 0.397 3.319 4.320 -2.330 0.000 0.295 674 A C -1.227 176.429 177.584 0.121 0.000 1.045 674 A CA -0.536 51.583 52.037 0.137 0.000 0.703 674 A CB 1.225 20.451 19.000 0.376 0.000 1.271 674 A HN 0.451 nan 8.150 nan 0.000 0.400 675 D N 2.105 122.565 120.400 0.100 0.000 2.467 675 D HA 0.148 3.390 4.640 -2.330 0.000 0.220 675 D C 0.776 177.225 176.300 0.249 0.000 1.103 675 D CA -0.481 53.609 54.000 0.152 0.000 0.886 675 D CB 0.366 41.203 40.800 0.062 0.000 1.025 675 D HN 0.609 nan 8.370 nan 0.000 0.514 676 W N 3.954 125.305 121.300 0.085 0.000 2.321 676 W HA -0.257 3.005 4.660 -2.330 0.000 0.306 676 W C 1.671 178.234 176.519 0.074 0.000 1.217 676 W CA 1.135 58.514 57.345 0.057 0.000 1.257 676 W CB 0.048 29.517 29.460 0.015 0.000 1.145 676 W HN 0.295 nan 8.180 nan 0.000 0.509 677 V N -0.254 119.975 119.914 0.524 0.000 2.453 677 V HA -0.323 2.399 4.120 -2.330 0.000 0.252 677 V C 1.529 177.705 176.094 0.138 0.000 1.068 677 V CA 2.159 64.695 62.300 0.394 0.000 1.070 677 V CB -0.908 31.165 31.823 0.417 0.000 0.664 677 V HN 0.322 nan 8.190 nan 0.000 0.461 678 W N -1.552 119.738 121.300 -0.016 0.000 2.683 678 W HA 0.236 3.497 4.660 -2.332 0.000 0.267 678 W C 2.178 178.596 176.519 -0.167 0.000 1.243 678 W CA -0.097 57.208 57.345 -0.067 0.000 1.380 678 W CB -0.227 29.220 29.460 -0.021 0.000 1.063 678 W HN 0.069 nan 8.180 nan 0.000 0.599 679 I N 0.030 120.572 120.570 -0.047 0.000 2.353 679 I HA -0.087 2.685 4.170 -2.330 0.000 0.248 679 I C 0.657 176.579 176.117 -0.325 0.000 1.119 679 I CA 0.834 61.978 61.300 -0.260 0.000 1.417 679 I CB -1.567 36.200 38.000 -0.388 0.000 1.078 679 I HN -0.392 nan 8.210 nan 0.000 0.421 680 V N 4.144 123.773 119.914 -0.475 0.000 2.479 680 V HA 0.081 2.802 4.120 -2.330 0.000 0.281 680 V C -1.849 174.060 176.094 -0.309 0.000 1.031 680 V CA -1.058 60.937 62.300 -0.508 0.000 1.038 680 V CB 0.138 31.390 31.823 -0.951 0.000 0.981 680 V HN 0.121 nan 8.190 nan 0.000 0.478 681 P HA 0.117 nan 4.420 nan 0.000 0.268 681 P C -1.915 175.252 177.300 -0.222 0.000 1.208 681 P CA -1.119 61.856 63.100 -0.208 0.000 0.777 681 P CB 0.020 31.601 31.700 -0.198 0.000 0.875 682 P HA 0.028 nan 4.420 nan 0.000 0.245 682 P C -0.018 177.164 177.300 -0.196 0.000 1.212 682 P CA 0.990 63.969 63.100 -0.201 0.000 0.774 682 P CB 0.047 31.628 31.700 -0.199 0.000 0.999 683 M N -4.587 114.858 119.600 -0.260 0.000 2.619 683 M HA 0.554 3.636 4.480 -2.330 0.000 0.297 683 M C -0.169 176.011 176.300 -0.200 0.000 1.229 683 M CA -0.679 54.485 55.300 -0.226 0.000 0.860 683 M CB 1.983 34.429 32.600 -0.255 0.000 1.741 683 M HN -0.379 nan 8.290 nan 0.000 0.462 684 S N 0.534 116.171 115.700 -0.105 0.000 3.533 684 S HA -0.178 2.894 4.470 -2.330 0.000 0.347 684 S C 1.121 175.686 174.600 -0.058 0.000 1.101 684 S CA 0.816 58.993 58.200 -0.038 0.000 1.009 684 S CB -1.938 61.307 63.200 0.075 0.000 0.916 684 S HN 1.203 nan 8.310 nan 0.000 0.496 685 G N 2.242 110.983 108.800 -0.099 0.000 2.599 685 G HA2 -0.348 2.214 3.960 -2.330 0.000 0.219 685 G HA3 -0.348 2.214 3.960 -2.330 0.000 0.219 685 G C 1.469 176.260 174.900 -0.183 0.000 1.193 685 G CA 1.646 46.703 45.100 -0.070 0.000 0.778 685 G HN 1.295 nan 8.290 nan 0.000 0.589 686 S N 0.710 116.038 115.700 -0.620 0.000 2.555 686 S HA 0.033 3.105 4.470 -2.330 0.000 0.230 686 S C 2.162 176.713 174.600 -0.082 0.000 0.978 686 S CA 0.980 58.654 58.200 -0.876 0.000 0.934 686 S CB -0.396 62.075 63.200 -1.215 0.000 0.766 686 S HN 0.769 nan 8.310 nan 0.000 0.533 687 I N 0.702 121.273 120.570 0.002 0.000 3.684 687 I HA 0.218 2.990 4.170 -2.330 0.000 0.304 687 I C 0.533 176.782 176.117 0.220 0.000 1.278 687 I CA -0.144 61.237 61.300 0.135 0.000 1.272 687 I CB -0.618 37.459 38.000 0.128 0.000 1.029 687 I HN 0.222 nan 8.210 nan 0.000 0.458 688 T N -1.415 113.261 114.554 0.203 0.000 2.902 688 T HA 0.456 3.408 4.350 -2.330 0.000 0.283 688 T C -1.601 173.275 174.700 0.294 0.000 1.009 688 T CA -1.931 60.300 62.100 0.219 0.000 1.051 688 T CB 1.630 70.575 68.868 0.128 0.000 0.999 688 T HN -0.081 nan 8.240 nan 0.000 0.474 689 P HA -0.039 nan 4.420 nan 0.000 0.223 689 P C 1.815 179.323 177.300 0.346 0.000 1.151 689 P CA 0.710 64.009 63.100 0.332 0.000 0.787 689 P CB -0.368 31.468 31.700 0.226 0.000 0.788 690 V N -3.618 116.445 119.914 0.249 0.000 2.594 690 V HA -0.215 2.506 4.120 -2.330 0.000 0.253 690 V C 2.291 178.473 176.094 0.146 0.000 1.069 690 V CA 1.270 63.679 62.300 0.182 0.000 1.082 690 V CB -2.254 29.600 31.823 0.052 0.000 0.680 690 V HN -0.109 nan 8.190 nan 0.000 0.469 691 F N 1.775 121.722 119.950 -0.004 0.000 2.161 691 F HA -0.168 2.960 4.527 -2.331 0.000 0.300 691 F C 2.429 178.346 175.800 0.196 0.000 1.089 691 F CA 2.292 60.290 58.000 -0.003 0.000 1.282 691 F CB -0.242 38.630 39.000 -0.213 0.000 1.010 691 F HN 0.294 nan 8.300 nan 0.000 0.485 692 H N -1.171 118.208 119.070 0.514 0.000 2.539 692 H HA 0.120 3.278 4.556 -2.330 0.000 0.269 692 H C 0.253 175.817 175.328 0.393 0.000 0.980 692 H CA 0.108 56.421 56.048 0.442 0.000 1.152 692 H CB -0.084 29.928 29.762 0.416 0.000 1.407 692 H HN 0.235 nan 8.280 nan 0.000 0.564 693 Q N 2.174 122.241 119.800 0.444 0.000 2.360 693 Q HA 0.127 3.069 4.340 -2.330 0.000 0.254 693 Q C -0.509 175.714 176.000 0.372 0.000 0.975 693 Q CA -0.346 55.672 55.803 0.357 0.000 0.912 693 Q CB 0.567 29.489 28.738 0.307 0.000 1.212 693 Q HN 0.244 nan 8.270 nan 0.000 0.452 694 E N 3.606 123.977 120.200 0.285 0.000 2.413 694 E HA 0.132 3.084 4.350 -2.330 0.000 0.263 694 E C -0.499 176.231 176.600 0.216 0.000 1.015 694 E CA 0.521 57.047 56.400 0.210 0.000 0.916 694 E CB 0.667 30.476 29.700 0.182 0.000 0.947 694 E HN 0.596 nan 8.360 nan 0.000 0.440 695 M N 2.503 122.241 119.600 0.229 0.000 2.518 695 M HA 0.397 3.479 4.480 -2.330 0.000 0.300 695 M C -1.034 175.391 176.300 0.207 0.000 1.175 695 M CA -0.660 54.794 55.300 0.257 0.000 0.890 695 M CB 1.793 34.596 32.600 0.337 0.000 1.710 695 M HN 0.238 nan 8.290 nan 0.000 0.453 696 L N 1.794 123.158 121.223 0.236 0.000 2.322 696 L HA 0.510 3.451 4.340 -2.330 0.000 0.281 696 L C -0.461 176.522 176.870 0.188 0.000 1.014 696 L CA -0.404 54.581 54.840 0.241 0.000 0.815 696 L CB 1.562 43.820 42.059 0.332 0.000 1.247 696 L HN 0.699 nan 8.230 nan 0.000 0.421 697 N N 2.987 121.783 118.700 0.160 0.000 2.408 697 N HA 0.544 3.885 4.740 -2.330 0.000 0.280 697 N C -1.685 173.915 175.510 0.150 0.000 1.002 697 N CA -0.372 52.705 53.050 0.045 0.000 0.907 697 N CB 1.306 39.829 38.487 0.059 0.000 1.161 697 N HN 0.494 nan 8.380 nan 0.000 0.488 698 Y N 0.079 120.408 120.300 0.048 0.000 2.689 698 Y HA 0.483 3.635 4.550 -2.330 0.000 0.333 698 Y C -1.352 174.561 175.900 0.022 0.000 1.208 698 Y CA -1.337 56.786 58.100 0.038 0.000 1.055 698 Y CB 0.871 39.366 38.460 0.058 0.000 1.304 698 Y HN 0.184 nan 8.280 nan 0.000 0.455 699 R N 2.363 122.976 120.500 0.189 0.000 2.275 699 R HA 0.584 3.526 4.340 -2.330 0.000 0.326 699 R C -1.439 174.925 176.300 0.106 0.000 0.973 699 R CA -0.578 55.569 56.100 0.078 0.000 0.854 699 R CB 1.380 31.709 30.300 0.049 0.000 1.156 699 R HN 0.676 nan 8.270 nan 0.000 0.487 700 L N 0.915 122.179 121.223 0.068 0.000 2.352 700 L HA 0.535 3.477 4.340 -2.330 0.000 0.269 700 L C 0.587 177.469 176.870 0.021 0.000 1.034 700 L CA -0.683 54.198 54.840 0.068 0.000 0.806 700 L CB 1.988 44.090 42.059 0.072 0.000 1.244 700 L HN 0.398 nan 8.230 nan 0.000 0.447 701 T N 1.110 115.684 114.554 0.035 0.000 2.887 701 T HA 0.524 3.476 4.350 -2.330 0.000 0.288 701 T C -2.604 172.140 174.700 0.073 0.000 1.021 701 T CA -1.744 60.371 62.100 0.025 0.000 1.000 701 T CB 1.857 70.744 68.868 0.032 0.000 1.034 701 T HN 0.217 nan 8.240 nan 0.000 0.467 702 P HA 0.238 nan 4.420 nan 0.000 0.268 702 P C -1.167 176.047 177.300 -0.143 0.000 1.208 702 P CA -0.085 62.986 63.100 -0.049 0.000 0.777 702 P CB 0.458 32.121 31.700 -0.062 0.000 0.875 703 S N 0.500 116.067 115.700 -0.222 0.000 2.579 703 S HA 0.666 3.738 4.470 -2.330 0.000 0.272 703 S C -1.172 173.194 174.600 -0.391 0.000 1.141 703 S CA -0.850 57.199 58.200 -0.253 0.000 0.843 703 S CB 0.803 63.934 63.200 -0.115 0.000 1.122 703 S HN 0.126 nan 8.310 nan 0.000 0.468 704 F N 1.290 121.165 119.950 -0.125 0.000 2.408 704 F HA 0.615 3.743 4.527 -2.332 0.000 0.344 704 F C 0.920 176.598 175.800 -0.202 0.000 1.112 704 F CA -0.308 57.605 58.000 -0.145 0.000 1.096 704 F CB 1.171 40.055 39.000 -0.193 0.000 1.129 704 F HN 0.472 nan 8.300 nan 0.000 0.486 705 E N 1.972 122.168 120.200 -0.006 0.000 2.336 705 E HA 0.288 3.240 4.350 -2.330 0.000 0.267 705 E C -1.183 175.315 176.600 -0.170 0.000 0.906 705 E CA -0.940 55.379 56.400 -0.136 0.000 0.781 705 E CB 1.961 31.641 29.700 -0.035 0.000 1.261 705 E HN 0.459 nan 8.360 nan 0.000 0.436 706 Y N 0.808 121.125 120.300 0.027 0.000 2.299 706 Y HA 0.150 3.301 4.550 -2.332 0.000 0.335 706 Y C 1.045 176.937 175.900 -0.013 0.000 1.287 706 Y CA -0.007 58.095 58.100 0.004 0.000 1.424 706 Y CB 0.785 39.236 38.460 -0.016 0.000 1.326 706 Y HN 0.258 nan 8.280 nan 0.000 0.567 707 Q N 0.276 120.163 119.800 0.147 0.000 2.462 707 Q HA 0.570 3.512 4.340 -2.330 0.000 0.285 707 Q C -3.057 172.909 176.000 -0.057 0.000 1.035 707 Q CA -2.514 53.305 55.803 0.027 0.000 0.799 707 Q CB 1.456 30.193 28.738 -0.002 0.000 1.452 707 Q HN 0.286 nan 8.270 nan 0.000 0.404 708 P HA 0.073 nan 4.420 nan 0.000 0.269 708 P C -0.890 176.193 177.300 -0.361 0.000 1.215 708 P CA -0.160 62.820 63.100 -0.200 0.000 0.780 708 P CB 0.339 31.933 31.700 -0.176 0.000 0.898 709 D N 3.318 123.388 120.400 -0.550 0.000 2.531 709 D HA -0.038 3.203 4.640 -2.330 0.000 0.239 709 D C -1.113 174.545 176.300 -1.069 0.000 1.144 709 D CA -0.701 52.664 54.000 -1.058 0.000 0.869 709 D CB 0.267 40.067 40.800 -1.667 0.000 1.160 709 D HN 0.264 nan 8.370 nan 0.000 0.484 710 P HA -0.151 nan 4.420 nan 0.000 0.219 710 P C 1.441 178.245 177.300 -0.826 0.000 1.146 710 P CA 1.102 63.647 63.100 -0.924 0.000 0.808 710 P CB -0.120 30.792 31.700 -1.314 0.000 0.779 711 W N 0.864 121.683 121.300 -0.802 0.000 2.425 711 W HA 0.027 3.285 4.660 -2.337 0.000 0.277 711 W C 1.099 177.609 176.519 -0.016 0.000 1.231 711 W CA 0.549 57.699 57.345 -0.325 0.000 1.248 711 W CB -2.256 27.167 29.460 -0.063 0.000 1.117 711 W HN -0.160 nan 8.180 nan 0.000 0.568 712 N N 0.271 118.896 118.700 -0.125 0.000 2.449 712 N HA 0.043 3.385 4.740 -2.330 0.000 0.191 712 N C 0.547 176.048 175.510 -0.016 0.000 1.161 712 N CA 1.313 54.362 53.050 -0.002 0.000 0.863 712 N CB 0.334 38.772 38.487 -0.081 0.000 0.980 712 N HN 0.313 nan 8.380 nan 0.000 0.458 713 T N -1.994 112.539 114.554 -0.035 0.000 3.434 713 T HA -0.036 2.915 4.350 -2.330 0.000 0.279 713 T C 0.105 174.810 174.700 0.007 0.000 0.955 713 T CA -0.343 61.737 62.100 -0.033 0.000 1.048 713 T CB 0.156 68.965 68.868 -0.099 0.000 1.186 713 T HN 0.221 nan 8.240 nan 0.000 0.485 714 H N 3.848 122.847 119.070 -0.118 0.000 3.115 714 H HA 0.210 3.370 4.556 -2.326 0.000 0.324 714 H C -0.206 175.033 175.328 -0.149 0.000 1.007 714 H CA 0.001 55.954 56.048 -0.159 0.000 1.385 714 H CB 0.264 29.904 29.762 -0.203 0.000 1.351 714 H HN 0.117 nan 8.280 nan 0.000 0.592 715 V N 4.293 123.831 119.914 -0.627 0.000 2.364 715 V HA 0.218 2.940 4.120 -2.330 0.000 0.272 715 V C 0.150 175.756 176.094 -0.814 0.000 1.036 715 V CA -1.133 60.877 62.300 -0.483 0.000 0.880 715 V CB -0.295 31.416 31.823 -0.187 0.000 0.991 715 V HN 0.643 nan 8.190 nan 0.000 0.460 716 W N 0.000 121.048 121.300 -0.420 0.000 2.388 716 W HA 0.000 3.257 4.660 -2.338 0.000 0.303 716 W CA 0.000 57.205 57.345 -0.233 0.000 1.226 716 W CB 0.000 29.432 29.460 -0.046 0.000 1.126 716 W HN 0.000 nan 8.180 nan 0.000 0.535