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 3nnz_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 0.000 176.286 176.300 -0.024 0.000 0.893 299 R CA 0.000 55.994 56.100 -0.177 0.000 0.921 299 R CB 0.000 30.068 30.300 -0.387 0.000 0.687 300 F N 2.953 122.964 119.950 0.100 0.000 2.410 300 F HA 0.541 4.092 4.527 -1.627 0.000 0.349 300 F C -0.010 175.848 175.800 0.096 0.000 1.117 300 F CA -0.889 57.186 58.000 0.125 0.000 1.104 300 F CB 1.280 40.316 39.000 0.060 0.000 1.122 300 F HN -0.089 nan 8.300 nan 0.000 0.483 301 L N 4.180 125.578 121.223 0.292 0.000 2.346 301 L HA 0.502 3.866 4.340 -1.627 0.000 0.276 301 L C -0.157 176.784 176.870 0.119 0.000 1.006 301 L CA -0.906 53.995 54.840 0.103 0.000 0.817 301 L CB 1.896 43.894 42.059 -0.101 0.000 1.272 301 L HN 0.492 nan 8.230 nan 0.000 0.421 302 K N 2.784 123.227 120.400 0.071 0.000 2.138 302 K HA 0.602 3.946 4.320 -1.627 0.000 0.263 302 K C -0.874 175.740 176.600 0.023 0.000 0.965 302 K CA -0.643 55.669 56.287 0.042 0.000 0.868 302 K CB 2.673 35.182 32.500 0.016 0.000 1.083 302 K HN 0.417 nan 8.250 nan 0.000 0.443 303 V N -0.601 119.298 119.914 -0.024 0.000 2.604 303 V HA 0.542 3.686 4.120 -1.627 0.000 0.305 303 V C -0.590 175.442 176.094 -0.104 0.000 1.043 303 V CA -0.974 61.307 62.300 -0.032 0.000 0.888 303 V CB 1.619 33.428 31.823 -0.023 0.000 0.995 303 V HN 0.737 nan 8.190 nan 0.000 0.429 304 K N 3.598 123.950 120.400 -0.081 0.000 2.221 304 K HA 0.430 3.774 4.320 -1.627 0.000 0.258 304 K C -0.607 175.900 176.600 -0.155 0.000 0.944 304 K CA -0.682 55.465 56.287 -0.233 0.000 0.823 304 K CB 1.539 33.742 32.500 -0.495 0.000 1.113 304 K HN 0.916 nan 8.250 nan 0.000 0.431 305 N N 3.822 122.425 118.700 -0.162 0.000 2.419 305 N HA 0.068 3.832 4.740 -1.627 0.000 0.264 305 N C -0.216 175.245 175.510 -0.081 0.000 1.031 305 N CA -0.202 52.846 53.050 -0.003 0.000 0.951 305 N CB 0.501 39.005 38.487 0.028 0.000 1.101 305 N HN 0.669 nan 8.380 nan 0.000 0.488 306 W N 2.053 123.428 121.300 0.126 0.000 2.905 306 W HA 0.159 3.842 4.660 -1.627 0.000 0.251 306 W C 2.073 178.637 176.519 0.076 0.000 1.305 306 W CA -0.138 57.274 57.345 0.111 0.000 1.465 306 W CB 0.352 29.902 29.460 0.150 0.000 1.122 306 W HN 0.652 nan 8.180 nan 0.000 0.659 307 E N -0.249 120.075 120.200 0.207 0.000 2.122 307 E HA -0.130 3.244 4.350 -1.627 0.000 0.190 307 E C 1.897 178.506 176.600 0.014 0.000 0.977 307 E CA 1.728 58.143 56.400 0.026 0.000 0.820 307 E CB 0.139 29.785 29.700 -0.089 0.000 0.770 307 E HN 0.229 nan 8.360 nan 0.000 0.462 308 T N -2.983 111.577 114.554 0.010 0.000 3.010 308 T HA 0.095 3.469 4.350 -1.627 0.000 0.257 308 T C 0.388 175.054 174.700 -0.058 0.000 1.020 308 T CA 0.384 62.472 62.100 -0.020 0.000 0.938 308 T CB 0.366 69.226 68.868 -0.013 0.000 1.049 308 T HN -0.011 nan 8.240 nan 0.000 0.522 309 D N 0.120 120.457 120.400 -0.105 0.000 3.006 309 D HA -0.128 3.536 4.640 -1.627 0.000 0.208 309 D C -0.058 176.139 176.300 -0.173 0.000 1.116 309 D CA 0.595 54.486 54.000 -0.181 0.000 0.998 309 D CB -1.898 38.821 40.800 -0.135 0.000 1.124 309 D HN 0.457 nan 8.370 nan 0.000 0.413 310 V N 1.251 121.086 119.914 -0.130 0.000 2.493 310 V HA 0.078 3.222 4.120 -1.627 0.000 0.292 310 V C 0.857 176.853 176.094 -0.162 0.000 1.016 310 V CA 0.086 62.312 62.300 -0.122 0.000 1.097 310 V CB 1.334 33.102 31.823 -0.091 0.000 0.947 310 V HN -0.047 nan 8.190 nan 0.000 0.479 311 V N 7.601 127.422 119.914 -0.155 0.000 2.398 311 V HA 0.486 3.630 4.120 -1.627 0.000 0.286 311 V C -0.005 175.995 176.094 -0.157 0.000 1.026 311 V CA -0.487 61.715 62.300 -0.163 0.000 0.868 311 V CB 1.497 33.236 31.823 -0.141 0.000 0.982 311 V HN 0.610 nan 8.190 nan 0.000 0.443 312 L N 3.561 124.652 121.223 -0.219 0.000 2.330 312 L HA 0.668 4.031 4.340 -1.627 0.000 0.271 312 L C 0.076 176.878 176.870 -0.114 0.000 1.013 312 L CA -0.411 54.271 54.840 -0.264 0.000 0.816 312 L CB 2.342 43.964 42.059 -0.728 0.000 1.287 312 L HN 0.525 nan 8.230 nan 0.000 0.435 313 T N 0.256 114.851 114.554 0.068 0.000 2.779 313 T HA 0.210 3.583 4.350 -1.627 0.000 0.280 313 T C -0.810 174.095 174.700 0.341 0.000 0.987 313 T CA -0.433 61.762 62.100 0.159 0.000 0.966 313 T CB 1.275 70.185 68.868 0.072 0.000 0.933 313 T HN 0.433 nan 8.240 nan 0.000 0.442 314 D N 2.261 122.883 120.400 0.369 0.000 2.280 314 D HA 0.243 3.907 4.640 -1.627 0.000 0.236 314 D C 0.808 177.296 176.300 0.312 0.000 1.082 314 D CA -0.373 53.846 54.000 0.365 0.000 0.834 314 D CB 1.570 42.626 40.800 0.426 0.000 1.100 314 D HN 0.627 nan 8.370 nan 0.000 0.486 315 T N 0.956 115.581 114.554 0.117 0.000 2.975 315 T HA -0.008 3.366 4.350 -1.627 0.000 0.257 315 T C 1.774 176.366 174.700 -0.180 0.000 1.003 315 T CA -0.248 61.852 62.100 -0.001 0.000 0.932 315 T CB 0.111 68.931 68.868 -0.081 0.000 1.087 315 T HN 0.244 nan 8.240 nan 0.000 0.512 316 L N 2.929 124.082 121.223 -0.117 0.000 2.201 316 L HA -0.033 3.331 4.340 -1.627 0.000 0.212 316 L C 2.629 179.336 176.870 -0.271 0.000 1.105 316 L CA 1.772 56.533 54.840 -0.131 0.000 0.775 316 L CB -0.785 41.249 42.059 -0.043 0.000 0.913 316 L HN 0.563 nan 8.230 nan 0.000 0.440 317 H N -0.922 117.805 119.070 -0.571 0.000 2.457 317 H HA -0.175 3.405 4.556 -1.627 0.000 0.297 317 H C 1.852 176.924 175.328 -0.427 0.000 1.092 317 H CA 1.735 57.161 56.048 -1.036 0.000 1.309 317 H CB -0.753 28.367 29.762 -1.070 0.000 1.382 317 H HN 0.444 nan 8.280 nan 0.000 0.535 318 L N 0.484 121.223 121.223 -0.807 0.000 2.376 318 L HA -0.058 3.306 4.340 -1.627 0.000 0.219 318 L C 2.388 179.124 176.870 -0.223 0.000 1.133 318 L CA 0.914 55.469 54.840 -0.475 0.000 0.816 318 L CB -0.167 41.639 42.059 -0.423 0.000 0.933 318 L HN 0.164 nan 8.230 nan 0.000 0.449 319 K N -0.629 119.660 120.400 -0.185 0.000 2.365 319 K HA 0.025 3.369 4.320 -1.627 0.000 0.197 319 K C 1.133 177.716 176.600 -0.027 0.000 1.042 319 K CA -0.032 56.208 56.287 -0.079 0.000 0.987 319 K CB 0.152 32.623 32.500 -0.047 0.000 0.779 319 K HN 0.076 nan 8.250 nan 0.000 0.484 320 S N 0.065 115.747 115.700 -0.030 0.000 2.568 320 S HA -0.032 3.461 4.470 -1.627 0.000 0.282 320 S C 1.003 175.626 174.600 0.038 0.000 1.338 320 S CA 0.281 58.515 58.200 0.056 0.000 1.045 320 S CB 0.948 64.213 63.200 0.107 0.000 0.873 320 S HN 0.286 nan 8.310 nan 0.000 0.516 321 T N 3.869 118.457 114.554 0.057 0.000 3.232 321 T HA 0.318 3.692 4.350 -1.627 0.000 0.259 321 T C 0.493 175.219 174.700 0.044 0.000 0.987 321 T CA -0.181 61.943 62.100 0.040 0.000 1.096 321 T CB -0.493 68.395 68.868 0.034 0.000 1.131 321 T HN 0.531 nan 8.240 nan 0.000 0.445 322 L N 2.246 123.500 121.223 0.052 0.000 2.476 322 L HA 0.398 3.762 4.340 -1.627 0.000 0.264 322 L C 0.290 177.194 176.870 0.056 0.000 1.224 322 L CA -0.212 54.656 54.840 0.047 0.000 0.821 322 L CB 0.339 42.423 42.059 0.042 0.000 1.101 322 L HN 0.349 nan 8.230 nan 0.000 0.488 323 E N -0.750 119.479 120.200 0.049 0.000 2.277 323 E HA 0.121 3.495 4.350 -1.627 0.000 0.274 323 E C 0.469 177.103 176.600 0.056 0.000 1.022 323 E CA -0.084 56.347 56.400 0.052 0.000 0.853 323 E CB 1.474 31.200 29.700 0.043 0.000 1.086 323 E HN 0.686 nan 8.360 nan 0.000 0.397 324 T N -0.696 113.896 114.554 0.062 0.000 3.054 324 T HA 0.172 3.545 4.350 -1.627 0.000 0.259 324 T C 1.427 176.160 174.700 0.055 0.000 1.092 324 T CA 0.480 62.619 62.100 0.064 0.000 1.121 324 T CB 0.127 69.041 68.868 0.076 0.000 0.912 324 T HN 0.757 nan 8.240 nan 0.000 0.489 325 G N 0.361 109.192 108.800 0.051 0.000 2.254 325 G HA2 -0.246 2.738 3.960 -1.627 0.000 0.225 325 G HA3 -0.246 2.738 3.960 -1.627 0.000 0.225 325 G C 0.346 175.275 174.900 0.048 0.000 1.003 325 G CA -0.189 44.940 45.100 0.048 0.000 0.622 325 G HN 0.753 nan 8.290 nan 0.000 0.507 326 C N 1.806 121.136 119.300 0.050 0.000 2.500 326 C HA 0.831 4.315 4.460 -1.627 0.000 0.367 326 C C 1.118 176.137 174.990 0.048 0.000 1.283 326 C CA 0.601 59.647 59.018 0.047 0.000 2.456 326 C CB 0.855 28.621 27.740 0.043 0.000 2.457 326 C HN 0.994 nan 8.230 nan 0.000 0.632 327 T N -1.487 113.098 114.554 0.052 0.000 2.831 327 T HA 0.393 3.767 4.350 -1.627 0.000 0.287 327 T C 0.417 175.138 174.700 0.036 0.000 1.070 327 T CA -0.470 61.666 62.100 0.060 0.000 1.010 327 T CB 1.043 69.971 68.868 0.099 0.000 1.264 327 T HN 0.518 nan 8.240 nan 0.000 0.532 328 E N -0.302 119.906 120.200 0.013 0.000 2.209 328 E HA -0.106 3.268 4.350 -1.627 0.000 0.196 328 E C 1.731 178.217 176.600 -0.190 0.000 0.993 328 E CA 1.440 57.777 56.400 -0.106 0.000 0.819 328 E CB -0.190 29.402 29.700 -0.180 0.000 0.745 328 E HN 0.605 nan 8.360 nan 0.000 0.477 329 H N -1.482 117.591 119.070 0.004 0.000 2.547 329 H HA 0.310 3.890 4.556 -1.627 0.000 0.272 329 H C 0.290 175.620 175.328 0.004 0.000 0.971 329 H CA 0.375 56.425 56.048 0.003 0.000 1.245 329 H CB 0.985 30.749 29.762 0.004 0.000 1.440 329 H HN 0.106 nan 8.280 nan 0.000 0.540 330 I N 0.534 121.170 120.570 0.109 0.000 2.607 330 I HA 0.158 3.352 4.170 -1.627 0.000 0.290 330 I C -1.101 175.043 176.117 0.044 0.000 1.129 330 I CA -0.650 60.690 61.300 0.067 0.000 1.042 330 I CB 2.147 40.187 38.000 0.067 0.000 1.242 330 I HN 0.009 nan 8.210 nan 0.000 0.421 331 C N 7.645 126.963 119.300 0.030 0.000 2.295 331 C HA 0.512 3.995 4.460 -1.627 0.000 0.331 331 C C 0.882 175.892 174.990 0.034 0.000 1.280 331 C CA -0.467 58.567 59.018 0.026 0.000 1.746 331 C CB 0.456 28.202 27.740 0.010 0.000 2.328 331 C HN 0.873 nan 8.230 nan 0.000 0.521 332 M N 4.634 124.260 119.600 0.043 0.000 2.475 332 M HA 0.176 3.680 4.480 -1.627 0.000 0.283 332 M C 1.923 178.262 176.300 0.065 0.000 1.165 332 M CA 0.155 55.486 55.300 0.051 0.000 0.976 332 M CB 0.078 32.709 32.600 0.051 0.000 1.428 332 M HN 1.042 nan 8.290 nan 0.000 0.495 333 G N 1.269 110.107 108.800 0.062 0.000 2.507 333 G HA2 -0.260 2.724 3.960 -1.627 0.000 0.221 333 G HA3 -0.260 2.724 3.960 -1.627 0.000 0.221 333 G C 1.396 176.370 174.900 0.123 0.000 1.119 333 G CA 1.672 46.822 45.100 0.084 0.000 0.751 333 G HN 0.586 nan 8.290 nan 0.000 0.574 334 S N -0.435 115.331 115.700 0.110 0.000 2.557 334 S HA 0.390 3.884 4.470 -1.627 0.000 0.223 334 S C 0.587 175.270 174.600 0.137 0.000 0.969 334 S CA -0.673 57.611 58.200 0.140 0.000 0.927 334 S CB 0.187 63.452 63.200 0.108 0.000 0.806 334 S HN 0.052 nan 8.310 nan 0.000 0.489 335 I N 2.655 123.294 120.570 0.116 0.000 2.416 335 I HA 0.215 3.409 4.170 -1.627 0.000 0.288 335 I C 1.625 177.823 176.117 0.134 0.000 1.051 335 I CA -0.094 61.267 61.300 0.102 0.000 1.375 335 I CB 0.206 38.249 38.000 0.072 0.000 1.407 335 I HN 0.277 nan 8.210 nan 0.000 0.516 336 M N 5.705 125.388 119.600 0.139 0.000 2.132 336 M HA -0.053 3.451 4.480 -1.627 0.000 0.263 336 M C 0.378 176.718 176.300 0.066 0.000 1.065 336 M CA 1.785 57.190 55.300 0.174 0.000 1.122 336 M CB -0.089 32.603 32.600 0.155 0.000 1.365 336 M HN 0.393 nan 8.290 nan 0.000 0.411 337 L N 1.148 122.385 121.223 0.022 0.000 2.457 337 L HA 0.375 3.739 4.340 -1.627 0.000 0.252 337 L C -2.220 174.672 176.870 0.036 0.000 1.132 337 L CA -1.613 53.228 54.840 0.002 0.000 0.938 337 L CB 0.079 42.099 42.059 -0.066 0.000 1.246 337 L HN 0.018 nan 8.230 nan 0.000 0.476 351 K N 0.201 120.627 120.400 0.042 0.000 2.209 351 K HA -0.082 3.262 4.320 -1.627 0.000 0.204 351 K C 1.012 177.658 176.600 0.076 0.000 1.048 351 K CA 1.524 57.842 56.287 0.051 0.000 0.940 351 K CB -0.146 32.367 32.500 0.022 0.000 0.729 351 K HN 0.411 nan 8.250 nan 0.000 0.451 352 D N 1.112 121.550 120.400 0.065 0.000 2.144 352 D HA -0.117 3.547 4.640 -1.627 0.000 0.200 352 D C 1.897 178.249 176.300 0.087 0.000 0.978 352 D CA 1.169 55.216 54.000 0.078 0.000 0.833 352 D CB 0.025 40.856 40.800 0.052 0.000 0.961 352 D HN 0.218 nan 8.370 nan 0.000 0.470 353 Q N -0.443 119.399 119.800 0.069 0.000 2.123 353 Q HA -0.013 3.351 4.340 -1.627 0.000 0.199 353 Q C 1.935 177.981 176.000 0.077 0.000 0.966 353 Q CA 0.411 56.250 55.803 0.060 0.000 0.845 353 Q CB 0.042 28.807 28.738 0.045 0.000 0.907 353 Q HN 0.165 nan 8.270 nan 0.000 0.439 354 L N -0.228 121.057 121.223 0.104 0.000 2.072 354 L HA -0.078 3.286 4.340 -1.627 0.000 0.205 354 L C 1.911 178.882 176.870 0.168 0.000 1.079 354 L CA 1.441 56.361 54.840 0.133 0.000 0.752 354 L CB -0.536 41.611 42.059 0.147 0.000 0.906 354 L HN 0.158 nan 8.230 nan 0.000 0.436 355 F N 1.397 121.346 119.950 -0.002 0.000 2.095 355 F HA -0.086 3.465 4.527 -1.627 0.000 0.298 355 F C -0.593 175.199 175.800 -0.012 0.000 1.104 355 F CA 1.148 59.128 58.000 -0.034 0.000 1.232 355 F CB -1.882 37.093 39.000 -0.041 0.000 0.987 355 F HN 0.162 nan 8.300 nan 0.000 0.475 356 P HA -0.163 nan 4.420 nan 0.000 0.215 356 P C 2.179 179.409 177.300 -0.116 0.000 1.153 356 P CA 1.764 64.727 63.100 -0.229 0.000 0.853 356 P CB -0.142 31.503 31.700 -0.092 0.000 0.788 357 L N -1.036 120.179 121.223 -0.013 0.000 2.046 357 L HA -0.160 3.203 4.340 -1.627 0.000 0.208 357 L C 2.546 179.482 176.870 0.109 0.000 1.077 357 L CA 1.622 56.495 54.840 0.055 0.000 0.747 357 L CB -1.331 40.771 42.059 0.073 0.000 0.896 357 L HN -0.066 nan 8.230 nan 0.000 0.432 358 A N 0.313 123.188 122.820 0.092 0.000 1.883 358 A HA -0.283 3.061 4.320 -1.627 0.000 0.217 358 A C 2.404 180.049 177.584 0.102 0.000 1.186 358 A CA 2.230 54.332 52.037 0.109 0.000 0.624 358 A CB -0.503 18.419 19.000 -0.131 0.000 0.822 358 A HN 0.364 nan 8.150 nan 0.000 0.444 359 K N -0.291 120.056 120.400 -0.088 0.000 2.002 359 K HA -0.204 3.140 4.320 -1.627 0.000 0.209 359 K C 2.137 178.740 176.600 0.005 0.000 1.048 359 K CA 1.624 57.831 56.287 -0.133 0.000 0.930 359 K CB -0.259 31.973 32.500 -0.447 0.000 0.714 359 K HN 0.578 nan 8.250 nan 0.000 0.438 360 E N -0.188 120.023 120.200 0.018 0.000 2.070 360 E HA -0.253 3.121 4.350 -1.627 0.000 0.197 360 E C 1.913 178.605 176.600 0.154 0.000 1.004 360 E CA 1.643 58.091 56.400 0.079 0.000 0.805 360 E CB -0.249 29.495 29.700 0.073 0.000 0.744 360 E HN 0.405 nan 8.360 nan 0.000 0.451 361 F N 1.221 121.217 119.950 0.076 0.000 2.102 361 F HA -0.142 3.410 4.527 -1.626 0.000 0.298 361 F C 2.097 177.980 175.800 0.138 0.000 1.105 361 F CA 1.341 59.413 58.000 0.119 0.000 1.239 361 F CB -0.355 38.730 39.000 0.142 0.000 0.991 361 F HN -0.013 nan 8.300 nan 0.000 0.474 362 L N 0.048 121.295 121.223 0.040 0.000 2.083 362 L HA -0.228 3.136 4.340 -1.627 0.000 0.209 362 L C 2.164 179.059 176.870 0.043 0.000 1.083 362 L CA 1.412 56.275 54.840 0.037 0.000 0.752 362 L CB -0.851 41.346 42.059 0.230 0.000 0.899 362 L HN 0.118 nan 8.230 nan 0.000 0.433 363 D N -0.208 120.239 120.400 0.078 0.000 2.097 363 D HA -0.228 3.436 4.640 -1.627 0.000 0.195 363 D C 2.258 178.584 176.300 0.043 0.000 0.989 363 D CA 1.530 55.592 54.000 0.103 0.000 0.827 363 D CB -0.191 40.754 40.800 0.241 0.000 0.966 363 D HN 0.534 nan 8.370 nan 0.000 0.456 364 Q N -0.477 119.299 119.800 -0.040 0.000 2.123 364 Q HA -0.205 3.159 4.340 -1.627 0.000 0.199 364 Q C 2.230 178.038 176.000 -0.320 0.000 0.966 364 Q CA 0.902 56.649 55.803 -0.094 0.000 0.845 364 Q CB -0.732 27.995 28.738 -0.017 0.000 0.907 364 Q HN 0.352 nan 8.270 nan 0.000 0.439 365 Y N 0.883 120.731 120.300 -0.753 0.000 2.097 365 Y HA -0.292 3.282 4.550 -1.626 0.000 0.282 365 Y C 1.633 177.074 175.900 -0.765 0.000 1.152 365 Y CA 1.829 59.224 58.100 -1.175 0.000 1.136 365 Y CB -0.574 37.120 38.460 -1.276 0.000 0.975 365 Y HN 0.106 nan 8.280 nan 0.000 0.498 366 Y N -0.932 118.974 120.300 -0.656 0.000 2.293 366 Y HA -0.167 3.406 4.550 -1.627 0.000 0.291 366 Y C 3.044 178.697 175.900 -0.413 0.000 1.137 366 Y CA 1.634 59.344 58.100 -0.649 0.000 1.202 366 Y CB -0.680 37.275 38.460 -0.842 0.000 0.990 366 Y HN 0.187 nan 8.280 nan 0.000 0.537 367 S N -0.547 115.087 115.700 -0.110 0.000 2.368 367 S HA -0.196 3.298 4.470 -1.627 0.000 0.225 367 S C 2.339 176.848 174.600 -0.152 0.000 1.030 367 S CA 1.483 59.667 58.200 -0.027 0.000 0.999 367 S CB -0.595 62.602 63.200 -0.004 0.000 0.844 367 S HN 0.605 nan 8.310 nan 0.000 0.459 368 S N 1.753 117.296 115.700 -0.262 0.000 2.419 368 S HA -0.037 3.457 4.470 -1.627 0.000 0.233 368 S C 1.578 176.037 174.600 -0.234 0.000 1.016 368 S CA 1.035 59.120 58.200 -0.192 0.000 0.974 368 S CB -0.881 62.245 63.200 -0.123 0.000 0.786 368 S HN 0.795 nan 8.310 nan 0.000 0.492 369 I N -2.591 117.738 120.570 -0.400 0.000 3.891 369 I HA 0.424 3.618 4.170 -1.627 0.000 0.331 369 I C -0.077 175.928 176.117 -0.186 0.000 1.406 369 I CA -0.642 60.463 61.300 -0.325 0.000 1.139 369 I CB -0.469 37.225 38.000 -0.509 0.000 1.056 369 I HN -0.004 nan 8.210 nan 0.000 0.399 370 K N 1.861 122.182 120.400 -0.132 0.000 3.096 370 K HA -0.169 3.175 4.320 -1.627 0.000 0.266 370 K C 0.288 176.880 176.600 -0.013 0.000 1.043 370 K CA 0.591 56.846 56.287 -0.053 0.000 0.758 370 K CB -1.435 31.040 32.500 -0.042 0.000 1.260 370 K HN 0.592 nan 8.250 nan 0.000 0.481 371 R N 0.118 120.618 120.500 0.000 0.000 2.629 371 R HA 0.144 3.508 4.340 -1.627 0.000 0.408 371 R C -0.168 176.202 176.300 0.117 0.000 1.057 371 R CA -0.449 55.696 56.100 0.075 0.000 1.119 371 R CB 0.317 30.688 30.300 0.118 0.000 1.403 371 R HN 0.144 nan 8.270 nan 0.000 0.576 372 F N 1.327 121.254 119.950 -0.038 0.000 2.602 372 F HA 0.091 3.642 4.527 -1.627 0.000 0.385 372 F C 1.433 177.299 175.800 0.111 0.000 1.063 372 F CA 1.784 59.771 58.000 -0.021 0.000 1.233 372 F CB 0.673 39.647 39.000 -0.044 0.000 1.067 372 F HN 0.448 nan 8.300 nan 0.000 0.564 373 G N 3.416 112.158 108.800 -0.096 0.000 2.155 373 G HA2 -0.295 2.689 3.960 -1.627 0.000 0.257 373 G HA3 -0.295 2.689 3.960 -1.627 0.000 0.257 373 G C 0.241 175.116 174.900 -0.042 0.000 0.983 373 G CA 0.366 45.401 45.100 -0.108 0.000 0.676 373 G HN 1.126 nan 8.290 nan 0.000 0.528 374 S N -1.038 114.662 115.700 -0.000 0.000 2.624 374 S HA 0.528 4.022 4.470 -1.627 0.000 0.263 374 S C 1.373 175.937 174.600 -0.061 0.000 1.287 374 S CA 0.416 58.612 58.200 -0.007 0.000 0.990 374 S CB 1.757 64.978 63.200 0.036 0.000 0.950 374 S HN 0.417 nan 8.310 nan 0.000 0.561 375 K N 0.566 120.940 120.400 -0.044 0.000 2.103 375 K HA -0.139 3.205 4.320 -1.627 0.000 0.207 375 K C 2.256 178.813 176.600 -0.072 0.000 1.048 375 K CA 1.341 57.592 56.287 -0.060 0.000 0.930 375 K CB -0.891 31.589 32.500 -0.034 0.000 0.716 375 K HN 0.754 nan 8.250 nan 0.000 0.444 376 A N 0.518 123.320 122.820 -0.030 0.000 1.908 376 A HA -0.254 3.090 4.320 -1.627 0.000 0.218 376 A C 2.054 179.522 177.584 -0.193 0.000 1.181 376 A CA 1.885 53.919 52.037 -0.006 0.000 0.627 376 A CB -0.994 18.087 19.000 0.134 0.000 0.818 376 A HN 0.621 nan 8.150 nan 0.000 0.445 377 H N -1.159 117.585 119.070 -0.543 0.000 2.293 377 H HA -0.124 3.456 4.556 -1.627 0.000 0.300 377 H C 1.974 176.952 175.328 -0.584 0.000 1.082 377 H CA 1.656 57.074 56.048 -1.050 0.000 1.308 377 H CB -0.073 29.195 29.762 -0.824 0.000 1.375 377 H HN 0.351 nan 8.280 nan 0.000 0.495 378 M N 0.693 120.035 119.600 -0.431 0.000 2.296 378 M HA -0.115 3.389 4.480 -1.627 0.000 0.265 378 M C 1.502 177.668 176.300 -0.224 0.000 1.064 378 M CA 0.845 55.919 55.300 -0.377 0.000 1.109 378 M CB -0.605 31.824 32.600 -0.285 0.000 1.396 378 M HN 0.302 nan 8.290 nan 0.000 0.430 379 D N 0.390 120.690 120.400 -0.167 0.000 2.097 379 D HA -0.161 3.503 4.640 -1.627 0.000 0.195 379 D C 2.086 178.340 176.300 -0.077 0.000 0.989 379 D CA 1.281 55.223 54.000 -0.096 0.000 0.827 379 D CB -0.238 40.529 40.800 -0.055 0.000 0.966 379 D HN 0.259 nan 8.370 nan 0.000 0.456 380 R N 0.229 120.675 120.500 -0.089 0.000 2.075 380 R HA -0.068 3.296 4.340 -1.627 0.000 0.232 380 R C 2.171 178.458 176.300 -0.020 0.000 1.126 380 R CA 0.801 56.895 56.100 -0.011 0.000 0.963 380 R CB -0.681 29.662 30.300 0.072 0.000 0.858 380 R HN 0.077 nan 8.270 nan 0.000 0.435 381 L N 0.795 121.969 121.223 -0.082 0.000 2.046 381 L HA -0.088 3.276 4.340 -1.627 0.000 0.208 381 L C 2.202 179.064 176.870 -0.014 0.000 1.077 381 L CA 2.019 56.840 54.840 -0.032 0.000 0.747 381 L CB -0.516 41.476 42.059 -0.113 0.000 0.896 381 L HN 0.296 nan 8.230 nan 0.000 0.432 382 E N -0.438 119.724 120.200 -0.064 0.000 2.106 382 E HA -0.264 3.110 4.350 -1.627 0.000 0.192 382 E C 2.131 178.685 176.600 -0.076 0.000 0.984 382 E CA 1.463 57.818 56.400 -0.076 0.000 0.806 382 E CB -0.124 29.529 29.700 -0.078 0.000 0.750 382 E HN 0.566 nan 8.360 nan 0.000 0.458 383 E N -0.448 119.724 120.200 -0.047 0.000 2.072 383 E HA -0.150 3.224 4.350 -1.627 0.000 0.191 383 E C 1.986 178.569 176.600 -0.027 0.000 0.985 383 E CA 1.363 57.747 56.400 -0.026 0.000 0.801 383 E CB 0.024 29.726 29.700 0.004 0.000 0.750 383 E HN 0.199 nan 8.360 nan 0.000 0.452 384 V N 2.126 122.020 119.914 -0.034 0.000 2.343 384 V HA -0.267 2.877 4.120 -1.627 0.000 0.247 384 V C 2.478 178.486 176.094 -0.145 0.000 1.051 384 V CA 2.032 64.279 62.300 -0.088 0.000 1.036 384 V CB -0.814 30.893 31.823 -0.192 0.000 0.654 384 V HN 0.456 nan 8.190 nan 0.000 0.451 385 N N 0.069 118.662 118.700 -0.179 0.000 2.166 385 N HA -0.215 3.549 4.740 -1.627 0.000 0.186 385 N C 1.902 177.242 175.510 -0.284 0.000 1.019 385 N CA 1.381 54.197 53.050 -0.391 0.000 0.856 385 N CB 0.012 38.158 38.487 -0.568 0.000 0.993 385 N HN 0.503 nan 8.380 nan 0.000 0.426 386 K N 0.675 120.972 120.400 -0.172 0.000 2.097 386 K HA -0.130 3.213 4.320 -1.627 0.000 0.205 386 K C 1.927 178.481 176.600 -0.077 0.000 1.050 386 K CA 0.966 57.184 56.287 -0.116 0.000 0.938 386 K CB -0.066 32.387 32.500 -0.078 0.000 0.718 386 K HN 0.286 nan 8.250 nan 0.000 0.442 387 E N 0.958 121.129 120.200 -0.049 0.000 2.072 387 E HA -0.149 3.225 4.350 -1.627 0.000 0.191 387 E C 1.954 178.561 176.600 0.011 0.000 0.985 387 E CA 0.850 57.253 56.400 0.004 0.000 0.801 387 E CB 0.058 29.795 29.700 0.061 0.000 0.750 387 E HN 0.211 nan 8.360 nan 0.000 0.452 388 I N 1.188 121.748 120.570 -0.015 0.000 2.226 388 I HA -0.235 2.958 4.170 -1.627 0.000 0.245 388 I C 2.428 178.521 176.117 -0.041 0.000 1.100 388 I CA 0.903 62.200 61.300 -0.005 0.000 1.374 388 I CB -0.215 37.766 38.000 -0.033 0.000 1.057 388 I HN 0.084 nan 8.210 nan 0.000 0.413 389 E N 0.221 120.363 120.200 -0.097 0.000 2.160 389 E HA -0.228 3.146 4.350 -1.627 0.000 0.195 389 E C 2.290 178.860 176.600 -0.050 0.000 0.991 389 E CA 1.682 58.028 56.400 -0.091 0.000 0.810 389 E CB -0.144 29.480 29.700 -0.127 0.000 0.742 389 E HN 0.407 nan 8.360 nan 0.000 0.466 390 S N -0.389 115.289 115.700 -0.038 0.000 2.412 390 S HA -0.058 3.436 4.470 -1.627 0.000 0.223 390 S C 2.002 176.598 174.600 -0.007 0.000 1.048 390 S CA 1.535 59.723 58.200 -0.021 0.000 0.954 390 S CB -0.006 63.183 63.200 -0.018 0.000 0.840 390 S HN 0.347 nan 8.310 nan 0.000 0.503 391 T N -1.200 113.356 114.554 0.004 0.000 3.040 391 T HA 0.244 3.618 4.350 -1.627 0.000 0.250 391 T C 1.144 175.854 174.700 0.016 0.000 1.058 391 T CA 1.145 63.252 62.100 0.012 0.000 0.988 391 T CB -0.087 68.794 68.868 0.021 0.000 0.993 391 T HN 1.167 nan 8.240 nan 0.000 0.519 392 S N -1.021 114.691 115.700 0.020 0.000 2.929 392 S HA -0.216 3.277 4.470 -1.627 0.000 0.271 392 S C 0.305 174.937 174.600 0.053 0.000 1.295 392 S CA 1.453 59.671 58.200 0.029 0.000 1.277 392 S CB -2.713 60.497 63.200 0.017 0.000 1.557 392 S HN 1.061 nan 8.310 nan 0.000 0.666 393 T N -0.010 114.586 114.554 0.071 0.000 2.654 393 T HA 0.743 4.117 4.350 -1.627 0.000 0.289 393 T C -1.329 173.498 174.700 0.212 0.000 1.062 393 T CA -0.079 62.084 62.100 0.105 0.000 1.041 393 T CB 1.520 70.391 68.868 0.004 0.000 1.417 393 T HN 1.308 nan 8.240 nan 0.000 0.510 394 Y N -0.714 119.582 120.300 -0.006 0.000 2.705 394 Y HA 0.803 4.378 4.550 -1.625 0.000 0.332 394 Y C -1.450 174.457 175.900 0.012 0.000 1.221 394 Y CA -1.263 56.843 58.100 0.011 0.000 1.059 394 Y CB 1.078 39.559 38.460 0.034 0.000 1.298 394 Y HN 0.352 nan 8.280 nan 0.000 0.459 395 Q N 2.209 122.005 119.800 -0.005 0.000 2.316 395 Q HA 0.463 3.827 4.340 -1.627 0.000 0.264 395 Q C -1.048 174.941 176.000 -0.018 0.000 0.987 395 Q CA -0.772 54.980 55.803 -0.085 0.000 0.852 395 Q CB 2.810 31.549 28.738 0.003 0.000 1.287 395 Q HN 0.784 nan 8.270 nan 0.000 0.448 396 L N 2.379 123.555 121.223 -0.080 0.000 2.380 396 L HA 0.208 3.572 4.340 -1.627 0.000 0.273 396 L C 0.918 177.804 176.870 0.027 0.000 1.138 396 L CA -0.336 54.513 54.840 0.015 0.000 0.832 396 L CB 0.358 42.404 42.059 -0.022 0.000 1.124 396 L HN 0.223 nan 8.230 nan 0.000 0.454 397 K N 1.840 122.265 120.400 0.042 0.000 2.336 397 K HA -0.019 3.324 4.320 -1.627 0.000 0.262 397 K C 0.403 176.986 176.600 -0.029 0.000 0.992 397 K CA -0.285 56.005 56.287 0.006 0.000 0.927 397 K CB 0.649 33.145 32.500 -0.007 0.000 0.956 397 K HN 0.494 nan 8.250 nan 0.000 0.495 398 D N 0.761 121.145 120.400 -0.026 0.000 2.117 398 D HA -0.152 3.511 4.640 -1.627 0.000 0.197 398 D C 1.830 178.109 176.300 -0.035 0.000 0.987 398 D CA 2.071 56.050 54.000 -0.035 0.000 0.829 398 D CB -0.342 40.444 40.800 -0.022 0.000 0.961 398 D HN 0.738 nan 8.370 nan 0.000 0.460 399 T N -0.777 113.754 114.554 -0.038 0.000 2.720 399 T HA -0.187 3.187 4.350 -1.627 0.000 0.268 399 T C 1.809 176.448 174.700 -0.102 0.000 1.037 399 T CA 1.360 63.443 62.100 -0.028 0.000 1.144 399 T CB -0.459 68.406 68.868 -0.004 0.000 0.864 399 T HN 0.223 nan 8.240 nan 0.000 0.444 400 E N 0.852 120.900 120.200 -0.253 0.000 2.077 400 E HA -0.005 3.369 4.350 -1.627 0.000 0.193 400 E C 2.147 178.826 176.600 0.132 0.000 0.989 400 E CA 1.041 57.334 56.400 -0.178 0.000 0.800 400 E CB -0.319 29.352 29.700 -0.048 0.000 0.746 400 E HN 0.361 nan 8.360 nan 0.000 0.452 401 L N 1.079 122.306 121.223 0.007 0.000 2.017 401 L HA -0.179 3.185 4.340 -1.627 0.000 0.208 401 L C 2.100 178.953 176.870 -0.030 0.000 1.073 401 L CA 1.564 56.361 54.840 -0.073 0.000 0.745 401 L CB -0.190 41.778 42.059 -0.151 0.000 0.894 401 L HN 0.103 nan 8.230 nan 0.000 0.432 402 I N -1.645 118.934 120.570 0.015 0.000 2.179 402 I HA -0.347 2.847 4.170 -1.627 0.000 0.242 402 I C 2.401 178.621 176.117 0.171 0.000 1.088 402 I CA 1.834 63.164 61.300 0.050 0.000 1.357 402 I CB -0.551 37.476 38.000 0.045 0.000 1.051 402 I HN 0.369 nan 8.210 nan 0.000 0.409 403 Y N 1.721 122.107 120.300 0.144 0.000 2.128 403 Y HA -0.235 3.338 4.550 -1.627 0.000 0.284 403 Y C 2.416 178.508 175.900 0.320 0.000 1.154 403 Y CA 1.787 60.051 58.100 0.273 0.000 1.149 403 Y CB -0.797 37.821 38.460 0.263 0.000 0.976 403 Y HN 0.095 nan 8.280 nan 0.000 0.505 404 G N -0.185 108.844 108.800 0.383 0.000 2.418 404 G HA2 -0.279 2.705 3.960 -1.627 0.000 0.217 404 G HA3 -0.279 2.704 3.960 -1.627 0.000 0.217 404 G C 1.782 176.680 174.900 -0.004 0.000 1.158 404 G CA 1.046 46.280 45.100 0.224 0.000 0.771 404 G HN 0.630 nan 8.290 nan 0.000 0.545 405 A N 0.678 123.480 122.820 -0.030 0.000 1.898 405 A HA 0.049 3.392 4.320 -1.627 0.000 0.216 405 A C 2.302 179.928 177.584 0.070 0.000 1.181 405 A CA 1.899 53.898 52.037 -0.064 0.000 0.620 405 A CB -0.326 18.638 19.000 -0.061 0.000 0.819 405 A HN 0.367 nan 8.150 nan 0.000 0.442 406 K N -1.331 119.160 120.400 0.153 0.000 2.097 406 K HA -0.159 3.185 4.320 -1.627 0.000 0.206 406 K C 1.921 178.616 176.600 0.158 0.000 1.049 406 K CA 1.723 58.181 56.287 0.285 0.000 0.933 406 K CB -0.274 32.426 32.500 0.333 0.000 0.717 406 K HN 0.640 nan 8.250 nan 0.000 0.442 407 H N -0.238 118.765 119.070 -0.112 0.000 2.436 407 H HA 0.067 3.647 4.556 -1.627 0.000 0.294 407 H C 1.865 177.073 175.328 -0.201 0.000 1.048 407 H CA 1.104 56.978 56.048 -0.289 0.000 1.353 407 H CB -0.045 29.442 29.762 -0.459 0.000 1.414 407 H HN 0.236 nan 8.280 nan 0.000 0.536 408 A N 0.508 123.261 122.820 -0.113 0.000 1.908 408 A HA -0.216 3.128 4.320 -1.627 0.000 0.218 408 A C 2.049 179.630 177.584 -0.005 0.000 1.181 408 A CA 1.552 53.413 52.037 -0.294 0.000 0.627 408 A CB -0.978 17.475 19.000 -0.911 0.000 0.818 408 A HN 0.605 nan 8.150 nan 0.000 0.445 409 W N 0.855 122.143 121.300 -0.020 0.000 2.379 409 W HA -0.119 3.568 4.660 -1.623 0.000 0.307 409 W C 2.354 178.837 176.519 -0.059 0.000 1.200 409 W CA 1.502 58.890 57.345 0.072 0.000 1.297 409 W CB -0.742 28.756 29.460 0.062 0.000 1.140 409 W HN 0.368 nan 8.180 nan 0.000 0.507 410 R N 0.296 120.714 120.500 -0.137 0.000 2.117 410 R HA -0.201 3.163 4.340 -1.627 0.000 0.243 410 R C 1.525 177.640 176.300 -0.307 0.000 1.143 410 R CA 1.888 57.660 56.100 -0.547 0.000 0.968 410 R CB -0.499 29.057 30.300 -1.240 0.000 0.863 410 R HN 0.105 nan 8.270 nan 0.000 0.444 411 N N 0.120 118.714 118.700 -0.175 0.000 2.412 411 N HA 0.028 3.792 4.740 -1.627 0.000 0.184 411 N C -0.382 175.097 175.510 -0.051 0.000 1.101 411 N CA 0.625 53.606 53.050 -0.114 0.000 0.881 411 N CB 0.492 38.925 38.487 -0.090 0.000 0.969 411 N HN 0.155 nan 8.380 nan 0.000 0.459 412 A N 1.112 123.955 122.820 0.037 0.000 2.541 412 A HA 0.158 3.502 4.320 -1.627 0.000 0.293 412 A C 1.437 179.028 177.584 0.011 0.000 1.307 412 A CA -0.124 51.947 52.037 0.056 0.000 0.978 412 A CB -0.200 18.897 19.000 0.162 0.000 1.111 412 A HN 0.283 nan 8.150 nan 0.000 0.535 413 S N 2.771 118.437 115.700 -0.058 0.000 2.447 413 S HA -0.147 3.347 4.470 -1.627 0.000 0.233 413 S C 1.464 176.035 174.600 -0.048 0.000 1.006 413 S CA 1.092 59.257 58.200 -0.059 0.000 0.957 413 S CB -0.193 62.937 63.200 -0.116 0.000 0.773 413 S HN 0.755 nan 8.310 nan 0.000 0.507 414 R N -0.371 120.072 120.500 -0.094 0.000 2.317 414 R HA 0.267 3.631 4.340 -1.627 0.000 0.208 414 R C 0.102 176.435 176.300 0.055 0.000 0.914 414 R CA 0.029 56.088 56.100 -0.068 0.000 1.060 414 R CB -0.068 29.995 30.300 -0.394 0.000 1.015 414 R HN 0.437 nan 8.270 nan 0.000 0.498 415 C N 0.394 119.713 119.300 0.031 0.000 2.255 415 C HA 0.237 3.721 4.460 -1.627 0.000 0.326 415 C C 1.904 176.874 174.990 -0.033 0.000 1.258 415 C CA -0.733 58.327 59.018 0.069 0.000 1.676 415 C CB 0.612 28.465 27.740 0.189 0.000 2.314 415 C HN 0.272 nan 8.230 nan 0.000 0.509 416 V N 5.888 125.734 119.914 -0.114 0.000 3.041 416 V HA 0.147 3.291 4.120 -1.627 0.000 0.260 416 V C 1.873 178.009 176.094 0.071 0.000 1.105 416 V CA 2.360 64.507 62.300 -0.255 0.000 1.125 416 V CB -0.199 31.497 31.823 -0.211 0.000 0.730 416 V HN 1.078 nan 8.190 nan 0.000 0.479 417 G N -0.814 108.053 108.800 0.113 0.000 3.314 417 G HA2 0.021 3.005 3.960 -1.627 0.000 0.238 417 G HA3 0.021 3.005 3.960 -1.627 0.000 0.238 417 G C 1.286 176.221 174.900 0.057 0.000 1.184 417 G CA -0.310 44.864 45.100 0.123 0.000 0.806 417 G HN 0.437 nan 8.290 nan 0.000 0.536 418 R N -0.208 120.269 120.500 -0.039 0.000 2.285 418 R HA 0.129 3.493 4.340 -1.627 0.000 0.213 418 R C 2.064 177.865 176.300 -0.832 0.000 1.068 418 R CA 0.082 55.880 56.100 -0.503 0.000 1.004 418 R CB -0.187 29.900 30.300 -0.354 0.000 0.873 418 R HN 0.441 nan 8.270 nan 0.000 0.467 419 I N 1.121 121.318 120.570 -0.623 0.000 2.502 419 I HA -0.305 2.888 4.170 -1.627 0.000 0.258 419 I C 1.346 177.291 176.117 -0.286 0.000 1.172 419 I CA 1.414 62.492 61.300 -0.371 0.000 1.430 419 I CB 0.141 38.118 38.000 -0.038 0.000 1.086 419 I HN 0.232 nan 8.210 nan 0.000 0.440 420 Q N 0.362 119.934 119.800 -0.378 0.000 2.403 420 Q HA -0.108 3.256 4.340 -1.627 0.000 0.203 420 Q C 1.641 177.141 176.000 -0.834 0.000 0.932 420 Q CA 0.510 56.084 55.803 -0.382 0.000 0.945 420 Q CB -0.190 28.506 28.738 -0.069 0.000 1.045 420 Q HN 0.804 nan 8.270 nan 0.000 0.511 421 W N 1.046 121.630 121.300 -1.193 0.000 2.364 421 W HA -0.167 3.516 4.660 -1.628 0.000 0.281 421 W C 1.238 177.419 176.519 -0.562 0.000 1.219 421 W CA 1.448 57.913 57.345 -1.466 0.000 1.220 421 W CB -1.053 27.739 29.460 -1.113 0.000 1.127 421 W HN 0.152 nan 8.180 nan 0.000 0.556 422 S N 0.528 115.354 115.700 -1.457 0.000 2.558 422 S HA 0.092 3.586 4.470 -1.627 0.000 0.217 422 S C 0.645 174.958 174.600 -0.478 0.000 0.975 422 S CA -0.037 57.442 58.200 -1.203 0.000 0.912 422 S CB -0.366 61.876 63.200 -1.597 0.000 0.776 422 S HN 0.213 nan 8.310 nan 0.000 0.526 423 K N 1.466 121.685 120.400 -0.302 0.000 2.290 423 K HA 0.494 3.838 4.320 -1.627 0.000 0.250 423 K C -1.420 175.261 176.600 0.135 0.000 1.092 423 K CA -0.365 55.885 56.287 -0.062 0.000 1.006 423 K CB 0.871 33.365 32.500 -0.011 0.000 1.549 423 K HN 0.229 nan 8.250 nan 0.000 0.436 424 L N 1.882 123.174 121.223 0.115 0.000 2.438 424 L HA 0.293 3.657 4.340 -1.627 0.000 0.270 424 L C -1.266 175.598 176.870 -0.011 0.000 0.972 424 L CA -0.563 54.375 54.840 0.164 0.000 0.831 424 L CB 1.966 44.197 42.059 0.287 0.000 1.273 424 L HN 0.313 nan 8.230 nan 0.000 0.405 425 Q N 3.337 123.076 119.800 -0.102 0.000 2.294 425 Q HA 0.555 3.919 4.340 -1.627 0.000 0.257 425 Q C -1.632 174.046 176.000 -0.536 0.000 0.955 425 Q CA -0.186 55.400 55.803 -0.363 0.000 0.936 425 Q CB 1.328 29.771 28.738 -0.492 0.000 1.188 425 Q HN 0.534 nan 8.270 nan 0.000 0.420 426 V N 6.070 125.682 119.914 -0.503 0.000 2.370 426 V HA 0.403 3.547 4.120 -1.627 0.000 0.283 426 V C -0.715 175.064 176.094 -0.525 0.000 1.023 426 V CA -0.552 61.510 62.300 -0.397 0.000 0.857 426 V CB 0.430 32.127 31.823 -0.209 0.000 0.985 426 V HN 0.653 nan 8.190 nan 0.000 0.443 427 F N 2.772 122.601 119.950 -0.201 0.000 2.371 427 F HA 0.358 3.914 4.527 -1.619 0.000 0.363 427 F C 0.523 176.162 175.800 -0.268 0.000 1.122 427 F CA -1.030 56.847 58.000 -0.206 0.000 1.129 427 F CB 0.922 39.816 39.000 -0.178 0.000 1.173 427 F HN 0.438 nan 8.300 nan 0.000 0.489 428 D N 3.265 123.629 120.400 -0.059 0.000 2.352 428 D HA 0.352 4.016 4.640 -1.627 0.000 0.245 428 D C 0.151 176.270 176.300 -0.302 0.000 1.224 428 D CA 0.083 53.974 54.000 -0.182 0.000 0.879 428 D CB 1.101 41.834 40.800 -0.112 0.000 1.057 428 D HN 0.602 nan 8.370 nan 0.000 0.491 429 A N 4.630 127.087 122.820 -0.604 0.000 2.713 429 A HA 0.165 3.509 4.320 -1.627 0.000 0.296 429 A C 1.530 178.794 177.584 -0.533 0.000 1.255 429 A CA -0.417 51.004 52.037 -1.027 0.000 0.955 429 A CB -0.008 17.836 19.000 -1.926 0.000 1.149 429 A HN 0.564 nan 8.150 nan 0.000 0.538 430 R N 0.534 120.858 120.500 -0.293 0.000 2.316 430 R HA -0.070 3.294 4.340 -1.627 0.000 0.202 430 R C 0.631 176.874 176.300 -0.095 0.000 1.029 430 R CA 1.145 57.144 56.100 -0.168 0.000 1.018 430 R CB 0.031 30.282 30.300 -0.082 0.000 0.888 430 R HN 0.648 nan 8.270 nan 0.000 0.471 431 D N -0.612 119.761 120.400 -0.044 0.000 2.340 431 D HA -0.055 3.608 4.640 -1.627 0.000 0.220 431 D C 0.254 176.630 176.300 0.127 0.000 1.039 431 D CA -0.274 53.757 54.000 0.052 0.000 0.866 431 D CB -0.467 40.386 40.800 0.088 0.000 0.913 431 D HN -0.007 nan 8.370 nan 0.000 0.523 432 C N 1.271 120.642 119.300 0.118 0.000 2.644 432 C HA 0.466 3.950 4.460 -1.627 0.000 0.417 432 C C 1.842 177.034 174.990 0.336 0.000 1.304 432 C CA 0.685 59.874 59.018 0.286 0.000 2.035 432 C CB 0.075 28.042 27.740 0.378 0.000 2.673 432 C HN 0.562 nan 8.230 nan 0.000 0.602 433 T N 0.268 115.048 114.554 0.376 0.000 2.969 433 T HA 0.262 3.636 4.350 -1.627 0.000 0.258 433 T C 0.347 175.217 174.700 0.283 0.000 0.962 433 T CA 0.615 62.940 62.100 0.374 0.000 0.903 433 T CB -0.108 68.899 68.868 0.231 0.000 1.177 433 T HN 0.879 nan 8.240 nan 0.000 0.511 434 T N -1.752 112.960 114.554 0.263 0.000 2.865 434 T HA 0.809 4.183 4.350 -1.627 0.000 0.294 434 T C 1.291 176.095 174.700 0.173 0.000 1.119 434 T CA -0.228 61.979 62.100 0.178 0.000 1.007 434 T CB 1.508 70.489 68.868 0.189 0.000 1.225 434 T HN 0.077 nan 8.240 nan 0.000 0.515 435 A N -0.130 122.780 122.820 0.149 0.000 1.968 435 A HA 0.047 3.391 4.320 -1.627 0.000 0.217 435 A C 1.943 179.545 177.584 0.031 0.000 1.169 435 A CA 1.451 53.558 52.037 0.117 0.000 0.638 435 A CB -1.365 17.749 19.000 0.191 0.000 0.812 435 A HN 1.000 nan 8.150 nan 0.000 0.446 436 H N -0.495 118.667 119.070 0.153 0.000 2.353 436 H HA -0.049 5.278 4.556 1.285 0.000 0.300 436 H C 2.370 177.723 175.328 0.042 0.000 1.090 436 H CA 1.775 57.858 56.048 0.059 0.000 1.327 436 H CB -0.253 29.619 29.762 0.183 0.000 1.383 436 H HN 0.479 nan 8.280 nan 0.000 0.508 437 G N -0.074 108.862 108.800 0.226 0.000 2.418 437 G HA2 -0.258 2.726 3.960 -1.627 0.000 0.217 437 G HA3 -0.258 2.726 3.960 -1.627 0.000 0.217 437 G C 1.631 176.710 174.900 0.299 0.000 1.158 437 G CA 0.983 46.222 45.100 0.231 0.000 0.771 437 G HN 0.283 nan 8.290 nan 0.000 0.545 438 M N -0.497 119.241 119.600 0.230 0.000 2.080 438 M HA 0.023 3.527 4.480 -1.627 0.000 0.260 438 M C 2.317 178.675 176.300 0.096 0.000 1.068 438 M CA 1.345 56.735 55.300 0.150 0.000 1.109 438 M CB -0.452 32.014 32.600 -0.225 0.000 1.342 438 M HN 0.295 nan 8.290 nan 0.000 0.405 439 F N 1.426 121.191 119.950 -0.308 0.000 2.095 439 F HA -0.326 3.315 4.527 -1.477 0.000 0.298 439 F C 2.150 177.829 175.800 -0.201 0.000 1.104 439 F CA 2.117 59.833 58.000 -0.474 0.000 1.232 439 F CB -0.342 37.909 39.000 -1.248 0.000 0.987 439 F HN 0.170 nan 8.300 nan 0.000 0.475 440 N N -0.314 118.227 118.700 -0.264 0.000 2.036 440 N HA -0.288 3.476 4.740 -1.627 0.000 0.195 440 N C 1.836 177.181 175.510 -0.275 0.000 1.037 440 N CA 2.245 55.111 53.050 -0.308 0.000 0.855 440 N CB -0.864 37.518 38.487 -0.174 0.000 1.033 440 N HN 0.518 nan 8.380 nan 0.000 0.423 441 Y N 0.221 120.468 120.300 -0.088 0.000 2.165 441 Y HA -0.117 3.453 4.550 -1.634 0.000 0.286 441 Y C 2.200 178.040 175.900 -0.100 0.000 1.155 441 Y CA 1.175 59.233 58.100 -0.069 0.000 1.164 441 Y CB -0.081 38.436 38.460 0.095 0.000 0.978 441 Y HN 0.142 nan 8.280 nan 0.000 0.513 442 I N -1.664 118.954 120.570 0.079 0.000 2.233 442 I HA -0.317 2.877 4.170 -1.627 0.000 0.243 442 I C 2.295 178.324 176.117 -0.147 0.000 1.093 442 I CA 0.736 62.026 61.300 -0.016 0.000 1.380 442 I CB -0.478 37.509 38.000 -0.022 0.000 1.067 442 I HN 0.283 nan 8.210 nan 0.000 0.413 443 C N 0.958 120.043 119.300 -0.358 0.000 2.413 443 C HA -0.166 3.318 4.460 -1.627 0.000 0.276 443 C C 2.614 177.494 174.990 -0.183 0.000 1.248 443 C CA 0.959 59.778 59.018 -0.332 0.000 1.742 443 C CB -1.485 25.945 27.740 -0.517 0.000 2.017 443 C HN 0.555 nan 8.230 nan 0.000 0.481 444 N N -0.152 118.424 118.700 -0.207 0.000 2.120 444 N HA -0.134 3.629 4.740 -1.627 0.000 0.188 444 N C 1.439 176.845 175.510 -0.172 0.000 1.024 444 N CA 1.498 54.422 53.050 -0.210 0.000 0.852 444 N CB -0.842 37.452 38.487 -0.322 0.000 1.003 444 N HN 0.774 nan 8.380 nan 0.000 0.424 445 H N 0.356 119.269 119.070 -0.261 0.000 2.293 445 H HA -0.020 3.561 4.556 -1.626 0.000 0.300 445 H C 1.838 177.192 175.328 0.044 0.000 1.082 445 H CA 1.661 57.642 56.048 -0.112 0.000 1.308 445 H CB 0.042 29.790 29.762 -0.023 0.000 1.375 445 H HN -0.101 nan 8.280 nan 0.000 0.495 446 V N 1.047 121.103 119.914 0.238 0.000 2.282 446 V HA -0.291 2.853 4.120 -1.627 0.000 0.249 446 V C 2.503 178.675 176.094 0.129 0.000 1.057 446 V CA 2.354 64.752 62.300 0.164 0.000 1.032 446 V CB -0.564 31.273 31.823 0.023 0.000 0.645 446 V HN 0.439 nan 8.190 nan 0.000 0.447 447 K N -1.083 119.362 120.400 0.075 0.000 2.057 447 K HA -0.215 3.129 4.320 -1.627 0.000 0.206 447 K C 2.264 178.916 176.600 0.086 0.000 1.050 447 K CA 1.689 58.008 56.287 0.054 0.000 0.935 447 K CB -0.320 32.188 32.500 0.015 0.000 0.715 447 K HN 0.528 nan 8.250 nan 0.000 0.439 448 Y N 0.773 121.084 120.300 0.019 0.000 2.145 448 Y HA -0.219 3.354 4.550 -1.629 0.000 0.286 448 Y C 1.980 177.936 175.900 0.094 0.000 1.145 448 Y CA 1.888 60.029 58.100 0.068 0.000 1.148 448 Y CB -0.378 38.163 38.460 0.135 0.000 0.981 448 Y HN 0.150 nan 8.280 nan 0.000 0.507 449 A N -0.892 122.064 122.820 0.226 0.000 1.930 449 A HA -0.132 3.212 4.320 -1.627 0.000 0.217 449 A C 2.195 179.827 177.584 0.079 0.000 1.175 449 A CA 2.078 54.213 52.037 0.163 0.000 0.627 449 A CB -1.226 17.937 19.000 0.273 0.000 0.815 449 A HN 0.513 nan 8.150 nan 0.000 0.443 450 T N -0.214 114.388 114.554 0.080 0.000 2.737 450 T HA -0.099 3.275 4.350 -1.627 0.000 0.265 450 T C 1.092 175.794 174.700 0.002 0.000 1.038 450 T CA 1.269 63.406 62.100 0.062 0.000 1.144 450 T CB -0.396 68.510 68.868 0.063 0.000 0.866 450 T HN 0.652 nan 8.240 nan 0.000 0.434 451 N N 1.265 119.936 118.700 -0.047 0.000 2.716 451 N HA -0.235 3.529 4.740 -1.627 0.000 0.250 451 N C -0.354 175.125 175.510 -0.051 0.000 1.033 451 N CA 0.750 53.747 53.050 -0.088 0.000 0.727 451 N CB -1.521 36.868 38.487 -0.163 0.000 0.950 451 N HN 0.572 nan 8.380 nan 0.000 0.541 452 K N -2.648 117.736 120.400 -0.028 0.000 3.088 452 K HA -0.219 3.125 4.320 -1.627 0.000 0.273 452 K C 0.998 177.582 176.600 -0.027 0.000 1.111 452 K CA 0.988 57.261 56.287 -0.024 0.000 0.803 452 K CB -1.872 30.611 32.500 -0.028 0.000 1.226 452 K HN 1.024 nan 8.250 nan 0.000 0.485 453 G N 0.679 109.470 108.800 -0.015 0.000 2.213 453 G HA2 -0.322 2.661 3.960 -1.627 0.000 0.226 453 G HA3 -0.322 2.661 3.960 -1.627 0.000 0.226 453 G C -0.121 174.767 174.900 -0.020 0.000 0.992 453 G CA 0.192 45.284 45.100 -0.012 0.000 0.632 453 G HN 0.495 nan 8.290 nan 0.000 0.511 454 N N 1.268 119.943 118.700 -0.042 0.000 3.188 454 N HA 0.443 4.207 4.740 -1.627 0.000 0.279 454 N C 0.670 176.144 175.510 -0.060 0.000 1.213 454 N CA -0.506 52.501 53.050 -0.072 0.000 1.138 454 N CB -0.165 38.274 38.487 -0.080 0.000 1.417 454 N HN 0.354 nan 8.380 nan 0.000 0.526 455 L N 2.030 123.243 121.223 -0.015 0.000 2.485 455 L HA 0.189 3.553 4.340 -1.627 0.000 0.275 455 L C 0.587 177.559 176.870 0.169 0.000 1.207 455 L CA 0.228 55.134 54.840 0.110 0.000 0.855 455 L CB 0.373 42.598 42.059 0.277 0.000 1.114 455 L HN 0.338 nan 8.230 nan 0.000 0.485 456 R N 1.423 122.026 120.500 0.172 0.000 2.621 456 R HA 0.384 3.748 4.340 -1.627 0.000 0.292 456 R C -0.786 175.678 176.300 0.273 0.000 0.969 456 R CA -0.679 55.551 56.100 0.217 0.000 0.887 456 R CB 2.103 32.397 30.300 -0.009 0.000 1.180 456 R HN 0.559 nan 8.270 nan 0.000 0.450 457 S N 1.306 117.178 115.700 0.286 0.000 2.549 457 S HA 0.514 4.007 4.470 -1.627 0.000 0.279 457 S C -0.337 174.314 174.600 0.086 0.000 1.321 457 S CA -0.306 57.961 58.200 0.111 0.000 1.054 457 S CB 1.278 64.508 63.200 0.050 0.000 0.899 457 S HN 0.689 nan 8.310 nan 0.000 0.497 458 A N 2.616 125.437 122.820 0.001 0.000 2.594 458 A HA 0.816 4.160 4.320 -1.627 0.000 0.295 458 A C -1.247 176.342 177.584 0.009 0.000 1.071 458 A CA -0.649 51.325 52.037 -0.105 0.000 0.685 458 A CB 1.165 20.013 19.000 -0.254 0.000 1.285 458 A HN 0.803 nan 8.150 nan 0.000 0.405 459 I N 0.496 121.073 120.570 0.011 0.000 2.686 459 I HA 0.661 3.855 4.170 -1.627 0.000 0.295 459 I C -1.029 175.203 176.117 0.191 0.000 1.114 459 I CA -0.156 61.273 61.300 0.214 0.000 1.038 459 I CB 2.433 40.513 38.000 0.132 0.000 1.238 459 I HN 0.605 nan 8.210 nan 0.000 0.420 460 T N 7.752 122.463 114.554 0.262 0.000 2.792 460 T HA 0.574 3.948 4.350 -1.627 0.000 0.280 460 T C -0.412 174.132 174.700 -0.261 0.000 0.990 460 T CA -0.236 61.869 62.100 0.009 0.000 0.960 460 T CB 0.965 69.849 68.868 0.027 0.000 0.939 460 T HN 0.302 nan 8.240 nan 0.000 0.439 461 I N 4.070 124.378 120.570 -0.436 0.000 2.390 461 I HA 0.396 3.590 4.170 -1.627 0.000 0.283 461 I C -0.469 175.325 176.117 -0.539 0.000 1.016 461 I CA -0.690 60.371 61.300 -0.398 0.000 1.151 461 I CB 0.673 38.411 38.000 -0.437 0.000 1.293 461 I HN 0.471 nan 8.210 nan 0.000 0.458 462 F N 6.619 126.487 119.950 -0.136 0.000 2.375 462 F HA 0.400 3.955 4.527 -1.620 0.000 0.313 462 F C -1.822 173.838 175.800 -0.233 0.000 1.176 462 F CA -2.159 55.682 58.000 -0.266 0.000 1.142 462 F CB -0.225 38.647 39.000 -0.213 0.000 1.275 462 F HN 0.219 nan 8.300 nan 0.000 0.544 463 P HA -0.006 nan 4.420 nan 0.000 0.267 463 P C -1.016 176.223 177.300 -0.101 0.000 1.200 463 P CA -0.213 62.716 63.100 -0.285 0.000 0.772 463 P CB 0.263 31.617 31.700 -0.576 0.000 0.855 464 Q N 2.659 122.371 119.800 -0.147 0.000 2.417 464 Q HA 0.164 3.528 4.340 -1.627 0.000 0.241 464 Q C 0.101 175.975 176.000 -0.209 0.000 1.008 464 Q CA -0.611 54.905 55.803 -0.478 0.000 0.901 464 Q CB 0.727 28.911 28.738 -0.923 0.000 1.259 464 Q HN 0.304 nan 8.270 nan 0.000 0.489 465 R N 0.502 120.878 120.500 -0.206 0.000 2.640 465 R HA -0.012 3.352 4.340 -1.627 0.000 0.270 465 R C 0.231 176.486 176.300 -0.074 0.000 1.024 465 R CA 1.140 57.199 56.100 -0.068 0.000 1.085 465 R CB 0.495 30.753 30.300 -0.070 0.000 0.963 465 R HN 0.978 nan 8.270 nan 0.000 0.426 466 T N -0.585 113.968 114.554 -0.002 0.000 3.556 466 T HA 0.019 3.393 4.350 -1.627 0.000 0.204 466 T C 0.828 175.534 174.700 0.010 0.000 0.896 466 T CA 0.269 62.362 62.100 -0.012 0.000 1.380 466 T CB -0.255 68.604 68.868 -0.015 0.000 1.584 466 T HN 0.712 nan 8.240 nan 0.000 0.411 467 D N 0.553 120.982 120.400 0.048 0.000 2.369 467 D HA 0.332 3.995 4.640 -1.627 0.000 0.211 467 D C 1.592 177.943 176.300 0.084 0.000 1.077 467 D CA 0.566 54.604 54.000 0.063 0.000 0.842 467 D CB -0.283 40.563 40.800 0.077 0.000 0.947 467 D HN 0.928 nan 8.370 nan 0.000 0.509 468 G N 0.776 109.634 108.800 0.096 0.000 2.176 468 G HA2 -0.353 2.631 3.960 -1.627 0.000 0.253 468 G HA3 -0.353 2.631 3.960 -1.627 0.000 0.253 468 G C 0.963 175.902 174.900 0.065 0.000 0.979 468 G CA 0.368 45.510 45.100 0.070 0.000 0.641 468 G HN 0.435 nan 8.290 nan 0.000 0.530 469 K N -0.293 120.167 120.400 0.099 0.000 2.372 469 K HA 0.253 3.597 4.320 -1.627 0.000 0.200 469 K C 0.424 176.876 176.600 -0.247 0.000 1.022 469 K CA 0.116 56.376 56.287 -0.044 0.000 1.125 469 K CB 0.240 32.692 32.500 -0.080 0.000 0.855 469 K HN 0.552 nan 8.250 nan 0.000 0.524 470 H N -0.183 118.898 119.070 0.019 0.000 2.651 470 H HA 0.173 3.752 4.556 -1.629 0.000 0.241 470 H C -1.145 174.193 175.328 0.017 0.000 1.225 470 H CA -0.778 55.271 56.048 0.002 0.000 0.942 470 H CB 0.232 30.012 29.762 0.031 0.000 1.996 470 H HN -0.026 nan 8.280 nan 0.000 0.600 471 D N 0.503 120.950 120.400 0.079 0.000 2.424 471 D HA 0.031 3.695 4.640 -1.627 0.000 0.244 471 D C -0.055 176.279 176.300 0.056 0.000 1.134 471 D CA 0.261 54.330 54.000 0.116 0.000 0.881 471 D CB 0.475 41.314 40.800 0.065 0.000 1.191 471 D HN 0.115 nan 8.370 nan 0.000 0.445 472 F N 2.605 122.578 119.950 0.039 0.000 2.410 472 F HA 0.378 3.926 4.527 -1.632 0.000 0.348 472 F C 1.040 176.848 175.800 0.014 0.000 1.106 472 F CA -0.165 57.838 58.000 0.006 0.000 1.163 472 F CB 0.683 39.691 39.000 0.013 0.000 1.129 472 F HN -0.124 nan 8.300 nan 0.000 0.516 473 R N 1.834 122.412 120.500 0.130 0.000 2.651 473 R HA 0.513 3.877 4.340 -1.627 0.000 0.278 473 R C -1.660 174.740 176.300 0.167 0.000 1.010 473 R CA -0.962 55.222 56.100 0.140 0.000 0.896 473 R CB 1.998 32.370 30.300 0.120 0.000 1.211 473 R HN 0.358 nan 8.270 nan 0.000 0.456 474 V N 2.722 122.721 119.914 0.143 0.000 2.407 474 V HA 0.145 3.289 4.120 -1.627 0.000 0.278 474 V C 0.456 176.720 176.094 0.283 0.000 1.037 474 V CA -0.359 62.043 62.300 0.171 0.000 0.900 474 V CB 1.230 33.095 31.823 0.071 0.000 0.983 474 V HN 0.737 nan 8.190 nan 0.000 0.459 475 W N 2.246 123.605 121.300 0.099 0.000 2.436 475 W HA 0.025 3.724 4.660 -1.601 0.000 0.284 475 W C 1.104 177.710 176.519 0.145 0.000 1.225 475 W CA -0.206 57.292 57.345 0.255 0.000 1.271 475 W CB -0.589 29.157 29.460 0.477 0.000 1.114 475 W HN 0.545 nan 8.180 nan 0.000 0.559 476 N N 0.210 118.983 118.700 0.123 0.000 2.407 476 N HA -0.034 3.730 4.740 -1.627 0.000 0.250 476 N C 1.327 176.692 175.510 -0.242 0.000 1.236 476 N CA 1.002 53.807 53.050 -0.408 0.000 0.879 476 N CB 0.581 38.901 38.487 -0.279 0.000 1.088 476 N HN -0.066 nan 8.380 nan 0.000 0.450 477 S N 0.980 116.500 115.700 -0.299 0.000 2.414 477 S HA -0.048 3.446 4.470 -1.627 0.000 0.227 477 S C 0.317 174.818 174.600 -0.165 0.000 1.022 477 S CA 0.656 58.764 58.200 -0.154 0.000 0.958 477 S CB 0.052 63.203 63.200 -0.081 0.000 0.797 477 S HN 0.662 nan 8.310 nan 0.000 0.493 478 Q N -0.615 119.063 119.800 -0.203 0.000 2.423 478 Q HA 0.527 3.891 4.340 -1.627 0.000 0.278 478 Q C 0.291 176.137 176.000 -0.256 0.000 1.097 478 Q CA -0.545 55.127 55.803 -0.218 0.000 0.809 478 Q CB 2.034 30.681 28.738 -0.152 0.000 1.391 478 Q HN 0.105 nan 8.270 nan 0.000 0.428 479 L N 0.578 121.644 121.223 -0.262 0.000 2.046 479 L HA -0.036 3.328 4.340 -1.627 0.000 0.208 479 L C 0.508 177.206 176.870 -0.286 0.000 1.077 479 L CA 1.376 56.076 54.840 -0.235 0.000 0.747 479 L CB -0.035 41.884 42.059 -0.233 0.000 0.896 479 L HN 0.506 nan 8.230 nan 0.000 0.432 480 I N -0.206 120.100 120.570 -0.440 0.000 2.382 480 I HA 0.331 3.525 4.170 -1.627 0.000 0.286 480 I C -0.210 175.282 176.117 -1.041 0.000 1.002 480 I CA -0.215 60.665 61.300 -0.699 0.000 1.135 480 I CB 1.383 38.897 38.000 -0.810 0.000 1.288 480 I HN 0.064 nan 8.210 nan 0.000 0.448 481 R N 4.214 124.274 120.500 -0.733 0.000 2.781 481 R HA 0.543 3.907 4.340 -1.627 0.000 0.269 481 R C -1.670 174.396 176.300 -0.390 0.000 1.025 481 R CA -1.063 54.718 56.100 -0.533 0.000 0.914 481 R CB 2.416 32.600 30.300 -0.192 0.000 1.236 481 R HN 0.363 nan 8.270 nan 0.000 0.465 482 Y N 0.027 120.378 120.300 0.084 0.000 2.361 482 Y HA 0.505 4.080 4.550 -1.626 0.000 0.332 482 Y C 0.663 176.656 175.900 0.155 0.000 1.101 482 Y CA -0.910 57.299 58.100 0.181 0.000 1.137 482 Y CB 1.801 40.466 38.460 0.343 0.000 1.207 482 Y HN 0.630 nan 8.280 nan 0.000 0.463 483 A N 1.586 124.596 122.820 0.317 0.000 2.406 483 A HA 0.588 3.931 4.320 -1.627 0.000 0.243 483 A C 0.387 177.895 177.584 -0.127 0.000 1.082 483 A CA 0.279 52.351 52.037 0.057 0.000 0.786 483 A CB -0.161 18.899 19.000 0.100 0.000 1.029 483 A HN 0.886 nan 8.150 nan 0.000 0.495 484 G N -0.363 108.219 108.800 -0.364 0.000 2.566 484 G HA2 0.591 3.574 3.960 -1.627 0.000 0.311 484 G HA3 0.591 3.574 3.960 -1.627 0.000 0.311 484 G C -1.430 173.173 174.900 -0.495 0.000 1.322 484 G CA -0.300 44.612 45.100 -0.313 0.000 0.969 484 G HN 0.546 nan 8.290 nan 0.000 0.490 485 Y N 0.898 121.217 120.300 0.031 0.000 2.373 485 Y HA 0.445 4.018 4.550 -1.629 0.000 0.336 485 Y C 0.496 176.395 175.900 -0.001 0.000 0.979 485 Y CA -1.003 57.110 58.100 0.022 0.000 1.080 485 Y CB 2.353 40.825 38.460 0.021 0.000 1.190 485 Y HN 0.306 nan 8.280 nan 0.000 0.446 486 K N 3.008 123.488 120.400 0.133 0.000 2.185 486 K HA 0.458 3.802 4.320 -1.627 0.000 0.271 486 K C -0.635 176.008 176.600 0.072 0.000 1.013 486 K CA -0.518 55.814 56.287 0.075 0.000 0.943 486 K CB 1.018 33.544 32.500 0.044 0.000 0.998 486 K HN 0.664 nan 8.250 nan 0.000 0.468 487 Q N 1.009 120.834 119.800 0.041 0.000 2.633 487 Q HA 0.247 3.611 4.340 -1.627 0.000 0.292 487 Q C -1.890 174.116 176.000 0.010 0.000 1.089 487 Q CA -1.666 54.149 55.803 0.020 0.000 0.811 487 Q CB 0.748 29.491 28.738 0.008 0.000 1.472 487 Q HN 0.250 nan 8.270 nan 0.000 0.464 488 P HA -0.146 nan 4.420 nan 0.000 0.215 488 P C -0.077 177.222 177.300 -0.002 0.000 1.153 488 P CA 1.255 64.354 63.100 -0.002 0.000 0.853 488 P CB 0.192 31.888 31.700 -0.007 0.000 0.788 489 D N -1.151 119.247 120.400 -0.003 0.000 2.565 489 D HA -0.245 3.419 4.640 -1.627 0.000 0.189 489 D C 1.674 177.974 176.300 0.000 0.000 1.052 489 D CA 2.671 56.669 54.000 -0.003 0.000 0.889 489 D CB -0.878 39.920 40.800 -0.002 0.000 0.911 489 D HN 0.302 nan 8.370 nan 0.000 0.464 490 G N -1.562 107.241 108.800 0.004 0.000 2.217 490 G HA2 -0.298 2.686 3.960 -1.627 0.000 0.246 490 G HA3 -0.298 2.686 3.960 -1.627 0.000 0.246 490 G C 0.502 175.406 174.900 0.007 0.000 0.990 490 G CA 0.798 45.902 45.100 0.006 0.000 0.627 490 G HN 0.775 nan 8.290 nan 0.000 0.522 491 S N -0.376 115.327 115.700 0.006 0.000 2.655 491 S HA 0.726 4.220 4.470 -1.627 0.000 0.265 491 S C -0.018 174.588 174.600 0.010 0.000 1.240 491 S CA 0.558 58.760 58.200 0.005 0.000 0.986 491 S CB 1.914 65.115 63.200 0.001 0.000 0.985 491 S HN 0.624 nan 8.310 nan 0.000 0.562 492 T N 1.712 116.266 114.554 0.001 0.000 2.807 492 T HA 0.523 3.897 4.350 -1.627 0.000 0.279 492 T C -0.959 173.739 174.700 -0.003 0.000 0.993 492 T CA -0.493 61.609 62.100 0.002 0.000 0.970 492 T CB 1.061 69.914 68.868 -0.026 0.000 0.950 492 T HN 0.553 nan 8.240 nan 0.000 0.441 493 L N 3.665 124.917 121.223 0.049 0.000 2.295 493 L HA 0.758 4.122 4.340 -1.627 0.000 0.285 493 L C 0.706 177.621 176.870 0.075 0.000 1.035 493 L CA 1.078 55.954 54.840 0.060 0.000 0.806 493 L CB 0.059 42.175 42.059 0.095 0.000 1.214 493 L HN 0.975 nan 8.230 nan 0.000 0.426 494 G N 4.108 112.877 108.800 -0.052 0.000 2.512 494 G HA2 -0.231 2.753 3.960 -1.627 0.000 0.240 494 G HA3 -0.231 2.753 3.960 -1.627 0.000 0.240 494 G C -0.681 173.924 174.900 -0.492 0.000 1.246 494 G CA 0.006 45.039 45.100 -0.111 0.000 0.919 494 G HN 0.805 nan 8.290 nan 0.000 0.577 495 D N 1.704 121.953 120.400 -0.252 0.000 2.380 495 D HA 0.529 4.192 4.640 -1.627 0.000 0.230 495 D C -0.933 175.295 176.300 -0.121 0.000 1.154 495 D CA -1.903 51.936 54.000 -0.269 0.000 0.859 495 D CB 1.292 42.251 40.800 0.266 0.000 1.045 495 D HN -0.006 nan 8.370 nan 0.000 0.495 496 P HA -0.108 nan 4.420 nan 0.000 0.219 496 P C 0.971 178.275 177.300 0.008 0.000 1.146 496 P CA 0.874 63.940 63.100 -0.057 0.000 0.808 496 P CB 0.249 31.918 31.700 -0.051 0.000 0.779 497 A N -0.318 122.531 122.820 0.048 0.000 2.024 497 A HA -0.169 3.174 4.320 -1.627 0.000 0.220 497 A C 1.706 179.346 177.584 0.093 0.000 1.164 497 A CA 1.589 53.680 52.037 0.090 0.000 0.643 497 A CB -0.902 18.181 19.000 0.140 0.000 0.806 497 A HN 0.176 nan 8.150 nan 0.000 0.451 498 N N -0.716 118.031 118.700 0.078 0.000 2.234 498 N HA 0.151 3.915 4.740 -1.627 0.000 0.227 498 N C 1.116 176.650 175.510 0.040 0.000 1.151 498 N CA 0.216 53.320 53.050 0.090 0.000 0.865 498 N CB 0.629 39.182 38.487 0.111 0.000 1.066 498 N HN 0.195 nan 8.380 nan 0.000 0.515 499 V N 1.170 121.084 119.914 -0.001 0.000 2.255 499 V HA -0.281 2.863 4.120 -1.627 0.000 0.247 499 V C 2.603 178.668 176.094 -0.048 0.000 1.051 499 V CA 1.895 64.170 62.300 -0.042 0.000 1.018 499 V CB -0.374 31.436 31.823 -0.021 0.000 0.641 499 V HN 0.368 nan 8.190 nan 0.000 0.445 500 Q N -1.123 118.654 119.800 -0.039 0.000 2.050 500 Q HA -0.246 3.118 4.340 -1.627 0.000 0.202 500 Q C 2.164 178.025 176.000 -0.232 0.000 0.980 500 Q CA 2.267 57.995 55.803 -0.125 0.000 0.840 500 Q CB -0.214 28.458 28.738 -0.110 0.000 0.898 500 Q HN 0.637 nan 8.270 nan 0.000 0.424 501 F N 0.762 120.512 119.950 -0.332 0.000 2.113 501 F HA -0.175 3.372 4.527 -1.634 0.000 0.297 501 F C 2.162 177.846 175.800 -0.193 0.000 1.103 501 F CA 1.886 59.679 58.000 -0.345 0.000 1.248 501 F CB -0.523 38.356 39.000 -0.201 0.000 0.999 501 F HN 0.006 nan 8.300 nan 0.000 0.475 502 T N 0.342 114.847 114.554 -0.081 0.000 2.737 502 T HA -0.232 3.142 4.350 -1.627 0.000 0.269 502 T C 1.700 176.335 174.700 -0.109 0.000 1.040 502 T CA 1.957 63.983 62.100 -0.123 0.000 1.142 502 T CB -0.356 68.417 68.868 -0.159 0.000 0.861 502 T HN 0.451 nan 8.240 nan 0.000 0.456 503 E N 0.256 120.380 120.200 -0.127 0.000 2.158 503 E HA 0.049 3.423 4.350 -1.627 0.000 0.191 503 E C 2.215 178.733 176.600 -0.138 0.000 0.982 503 E CA 0.564 56.912 56.400 -0.085 0.000 0.823 503 E CB -0.161 29.496 29.700 -0.072 0.000 0.766 503 E HN 0.486 nan 8.360 nan 0.000 0.468 504 I N 0.943 121.361 120.570 -0.253 0.000 2.252 504 I HA -0.300 2.894 4.170 -1.627 0.000 0.245 504 I C 2.448 178.411 176.117 -0.256 0.000 1.102 504 I CA 0.669 61.821 61.300 -0.246 0.000 1.385 504 I CB -0.282 37.550 38.000 -0.280 0.000 1.064 504 I HN 0.212 nan 8.210 nan 0.000 0.414 505 C N 0.850 119.905 119.300 -0.408 0.000 2.398 505 C HA -0.195 3.289 4.460 -1.627 0.000 0.276 505 C C 2.707 177.698 174.990 0.003 0.000 1.222 505 C CA 0.766 59.613 59.018 -0.285 0.000 1.746 505 C CB -0.922 26.571 27.740 -0.411 0.000 2.039 505 C HN 0.431 nan 8.230 nan 0.000 0.470 506 I N 0.755 121.364 120.570 0.066 0.000 2.142 506 I HA -0.286 2.907 4.170 -1.627 0.000 0.240 506 I C 2.881 179.001 176.117 0.006 0.000 1.078 506 I CA 2.000 63.355 61.300 0.092 0.000 1.343 506 I CB -0.787 37.264 38.000 0.086 0.000 1.046 506 I HN 0.495 nan 8.210 nan 0.000 0.405 507 Q N 0.683 120.457 119.800 -0.044 0.000 2.234 507 Q HA -0.251 3.113 4.340 -1.627 0.000 0.206 507 Q C 1.857 177.807 176.000 -0.084 0.000 0.980 507 Q CA 1.343 57.101 55.803 -0.075 0.000 0.869 507 Q CB -0.046 28.628 28.738 -0.106 0.000 0.912 507 Q HN 0.529 nan 8.270 nan 0.000 0.436 508 Q N -1.029 118.725 119.800 -0.078 0.000 2.424 508 Q HA 0.090 3.454 4.340 -1.627 0.000 0.204 508 Q C 1.000 176.967 176.000 -0.055 0.000 0.933 508 Q CA 1.091 56.849 55.803 -0.076 0.000 0.929 508 Q CB 1.198 29.876 28.738 -0.100 0.000 1.037 508 Q HN 0.658 nan 8.270 nan 0.000 0.511 509 G N -0.583 108.208 108.800 -0.015 0.000 2.425 509 G HA2 -0.178 2.806 3.960 -1.627 0.000 0.177 509 G HA3 -0.178 2.806 3.960 -1.627 0.000 0.177 509 G C -0.588 174.346 174.900 0.057 0.000 0.999 509 G CA -0.460 44.638 45.100 -0.003 0.000 0.723 509 G HN 0.229 nan 8.290 nan 0.000 0.491 510 W N 4.741 125.978 121.300 -0.105 0.000 2.322 510 W HA 0.508 4.187 4.660 -1.635 0.000 0.328 510 W C 0.867 177.361 176.519 -0.043 0.000 1.395 510 W CA -0.279 57.019 57.345 -0.079 0.000 1.267 510 W CB 0.661 30.073 29.460 -0.080 0.000 1.259 510 W HN 0.248 nan 8.180 nan 0.000 0.560 511 K N 5.986 126.122 120.400 -0.439 0.000 2.262 511 K HA 0.665 4.009 4.320 -1.627 0.000 0.282 511 K C -0.689 175.295 176.600 -1.028 0.000 1.066 511 K CA -0.541 55.437 56.287 -0.515 0.000 0.901 511 K CB 0.946 33.268 32.500 -0.297 0.000 1.089 511 K HN 0.449 nan 8.250 nan 0.000 0.476 512 A N 4.870 127.166 122.820 -0.874 0.000 2.290 512 A HA 0.392 3.736 4.320 -1.627 0.000 0.310 512 A C -1.750 175.527 177.584 -0.511 0.000 1.202 512 A CA -1.685 49.738 52.037 -1.024 0.000 0.837 512 A CB 0.661 19.419 19.000 -0.403 0.000 1.139 512 A HN 0.710 nan 8.150 nan 0.000 0.509 513 P HA -0.082 nan 4.420 nan 0.000 0.222 513 P C -0.029 177.125 177.300 -0.244 0.000 1.147 513 P CA 0.474 63.458 63.100 -0.193 0.000 0.790 513 P CB 0.011 31.687 31.700 -0.040 0.000 0.780 514 R N -1.373 118.883 120.500 -0.407 0.000 3.267 514 R HA -0.106 3.257 4.340 -1.627 0.000 0.254 514 R C 0.632 176.674 176.300 -0.430 0.000 0.993 514 R CA 0.263 55.833 56.100 -0.884 0.000 0.670 514 R CB -2.215 27.641 30.300 -0.740 0.000 1.125 514 R HN 0.361 nan 8.270 nan 0.000 0.434 515 G N -0.789 107.941 108.800 -0.117 0.000 3.016 515 G HA2 0.414 3.398 3.960 -1.627 0.000 0.270 515 G HA3 0.414 3.398 3.960 -1.627 0.000 0.270 515 G C 0.178 175.157 174.900 0.133 0.000 1.352 515 G CA -0.551 44.563 45.100 0.024 0.000 1.060 515 G HN 0.218 nan 8.290 nan 0.000 0.538 516 R N -1.600 118.920 120.500 0.034 0.000 2.173 516 R HA 0.225 3.589 4.340 -1.627 0.000 0.208 516 R C -0.043 176.012 176.300 -0.408 0.000 1.035 516 R CA 0.623 56.623 56.100 -0.166 0.000 1.004 516 R CB -0.035 30.086 30.300 -0.298 0.000 0.917 516 R HN 0.373 nan 8.270 nan 0.000 0.462 517 F N 1.107 121.098 119.950 0.069 0.000 2.576 517 F HA 0.258 3.807 4.527 -1.629 0.000 0.365 517 F C -1.100 174.764 175.800 0.107 0.000 1.506 517 F CA -1.114 56.736 58.000 -0.250 0.000 1.113 517 F CB 0.972 39.666 39.000 -0.509 0.000 1.293 517 F HN -0.196 nan 8.300 nan 0.000 0.540 518 D N 1.799 122.486 120.400 0.478 0.000 2.316 518 D HA 0.164 3.828 4.640 -1.627 0.000 0.245 518 D C 0.255 176.911 176.300 0.593 0.000 1.171 518 D CA 0.062 54.380 54.000 0.530 0.000 0.856 518 D CB 2.192 43.341 40.800 0.581 0.000 1.090 518 D HN -0.063 nan 8.370 nan 0.000 0.476 519 V N 3.774 123.977 119.914 0.481 0.000 2.509 519 V HA -0.083 3.061 4.120 -1.627 0.000 0.297 519 V C 1.097 177.276 176.094 0.142 0.000 1.014 519 V CA -0.019 62.417 62.300 0.226 0.000 1.127 519 V CB -0.149 31.750 31.823 0.126 0.000 0.925 519 V HN 0.358 nan 8.190 nan 0.000 0.480 520 L N 8.647 129.853 121.223 -0.028 0.000 2.467 520 L HA 0.265 3.629 4.340 -1.627 0.000 0.270 520 L C -1.656 175.041 176.870 -0.288 0.000 1.205 520 L CA -1.204 53.481 54.840 -0.258 0.000 0.828 520 L CB 0.458 42.448 42.059 -0.116 0.000 1.101 520 L HN 0.484 nan 8.230 nan 0.000 0.479 521 P HA 0.183 nan 4.420 nan 0.000 0.276 521 P C -0.916 176.315 177.300 -0.116 0.000 1.244 521 P CA -0.483 62.404 63.100 -0.354 0.000 0.801 521 P CB 0.816 32.110 31.700 -0.675 0.000 1.006 522 L N 1.536 122.776 121.223 0.028 0.000 2.397 522 L HA 0.321 3.685 4.340 -1.627 0.000 0.271 522 L C 0.622 177.566 176.870 0.124 0.000 1.148 522 L CA -0.390 54.529 54.840 0.130 0.000 0.825 522 L CB 0.132 42.316 42.059 0.209 0.000 1.117 522 L HN 0.247 nan 8.230 nan 0.000 0.456 523 L N 4.856 126.181 121.223 0.171 0.000 2.377 523 L HA 0.501 3.865 4.340 -1.627 0.000 0.270 523 L C -0.988 175.881 176.870 -0.002 0.000 0.991 523 L CA -0.284 54.567 54.840 0.019 0.000 0.851 523 L CB 1.323 43.389 42.059 0.012 0.000 1.218 523 L HN 0.488 nan 8.230 nan 0.000 0.420 524 L N 4.214 125.410 121.223 -0.045 0.000 2.341 524 L HA 0.500 3.864 4.340 -1.627 0.000 0.278 524 L C -0.452 176.334 176.870 -0.139 0.000 1.005 524 L CA -0.440 54.389 54.840 -0.019 0.000 0.818 524 L CB 2.100 44.200 42.059 0.069 0.000 1.259 524 L HN 0.554 nan 8.230 nan 0.000 0.418 525 Q N 3.074 122.799 119.800 -0.124 0.000 2.357 525 Q HA 0.681 4.045 4.340 -1.627 0.000 0.266 525 Q C -1.268 174.575 176.000 -0.262 0.000 1.021 525 Q CA -0.560 55.125 55.803 -0.196 0.000 0.784 525 Q CB 1.969 30.652 28.738 -0.091 0.000 1.243 525 Q HN 0.765 nan 8.270 nan 0.000 0.465 526 A N 4.172 126.773 122.820 -0.365 0.000 2.305 526 A HA 0.353 3.697 4.320 -1.627 0.000 0.322 526 A C 0.285 177.369 177.584 -0.834 0.000 1.187 526 A CA -0.325 51.250 52.037 -0.770 0.000 0.825 526 A CB 0.578 19.360 19.000 -0.364 0.000 1.164 526 A HN 1.125 nan 8.150 nan 0.000 0.498 527 N N 0.757 118.589 118.700 -1.446 0.000 2.708 527 N HA -0.252 3.512 4.740 -1.627 0.000 0.249 527 N C 0.976 176.334 175.510 -0.254 0.000 1.097 527 N CA 1.282 53.981 53.050 -0.586 0.000 0.710 527 N CB -0.669 37.669 38.487 -0.248 0.000 1.032 527 N HN 2.149 nan 8.380 nan 0.000 0.551 528 G N -1.165 107.467 108.800 -0.280 0.000 2.168 528 G HA2 -0.329 2.655 3.960 -1.627 0.000 0.263 528 G HA3 -0.329 2.655 3.960 -1.627 0.000 0.263 528 G C 0.202 175.037 174.900 -0.108 0.000 0.977 528 G CA 0.584 45.584 45.100 -0.167 0.000 0.659 528 G HN 0.585 nan 8.290 nan 0.000 0.533 529 N N 1.084 119.683 118.700 -0.167 0.000 2.381 529 N HA 0.273 4.037 4.740 -1.627 0.000 0.254 529 N C 0.076 175.473 175.510 -0.188 0.000 1.264 529 N CA -0.257 52.727 53.050 -0.110 0.000 0.942 529 N CB 0.327 38.750 38.487 -0.107 0.000 1.190 529 N HN 0.190 nan 8.380 nan 0.000 0.495 530 D N 1.134 121.470 120.400 -0.107 0.000 2.423 530 D HA 0.122 3.786 4.640 -1.627 0.000 0.238 530 D C -1.852 174.233 176.300 -0.360 0.000 1.142 530 D CA -0.357 53.496 54.000 -0.244 0.000 0.884 530 D CB 0.118 40.918 40.800 0.001 0.000 1.199 530 D HN 0.290 nan 8.370 nan 0.000 0.438 531 P HA 0.250 nan 4.420 nan 0.000 0.279 531 P C -0.732 176.338 177.300 -0.383 0.000 1.252 531 P CA -0.451 62.299 63.100 -0.583 0.000 0.811 531 P CB 1.348 32.342 31.700 -1.176 0.000 1.035 532 E N 0.525 120.550 120.200 -0.291 0.000 2.312 532 E HA 0.490 3.864 4.350 -1.627 0.000 0.267 532 E C -0.580 175.750 176.600 -0.449 0.000 0.894 532 E CA -0.994 55.201 56.400 -0.342 0.000 0.773 532 E CB 1.669 31.166 29.700 -0.338 0.000 1.241 532 E HN 0.321 nan 8.360 nan 0.000 0.432 533 L N 1.868 122.740 121.223 -0.585 0.000 2.357 533 L HA 0.510 3.874 4.340 -1.627 0.000 0.273 533 L C -0.870 175.436 176.870 -0.940 0.000 1.080 533 L CA -0.310 54.220 54.840 -0.517 0.000 0.803 533 L CB 0.351 42.225 42.059 -0.309 0.000 1.174 533 L HN 0.459 nan 8.230 nan 0.000 0.443 534 F N 0.242 120.013 119.950 -0.298 0.000 2.604 534 F HA 0.289 2.976 4.527 -3.066 0.000 0.316 534 F C -0.264 175.390 175.800 -0.243 0.000 1.136 534 F CA -0.741 56.975 58.000 -0.474 0.000 0.989 534 F CB 1.833 40.231 39.000 -1.004 0.000 1.258 534 F HN 0.273 nan 8.300 nan 0.000 0.451 535 Q N 2.969 122.779 119.800 0.018 0.000 2.279 535 Q HA 0.524 3.888 4.340 -1.627 0.000 0.256 535 Q C -0.571 175.588 176.000 0.265 0.000 0.937 535 Q CA -0.170 55.714 55.803 0.136 0.000 0.933 535 Q CB 0.843 29.681 28.738 0.166 0.000 1.189 535 Q HN 0.544 nan 8.270 nan 0.000 0.417 536 I N 6.801 127.541 120.570 0.284 0.000 2.668 536 I HA 0.075 3.269 4.170 -1.627 0.000 0.285 536 I C -1.810 174.428 176.117 0.202 0.000 1.168 536 I CA -1.732 59.739 61.300 0.285 0.000 1.424 536 I CB 0.352 38.434 38.000 0.137 0.000 1.377 536 I HN 0.513 nan 8.210 nan 0.000 0.560 537 P HA 0.001 nan 4.420 nan 0.000 0.258 537 P C -2.030 175.329 177.300 0.099 0.000 1.172 537 P CA -0.698 62.485 63.100 0.139 0.000 0.762 537 P CB 0.078 31.845 31.700 0.110 0.000 0.764 538 P HA -0.188 nan 4.420 nan 0.000 0.219 538 P C 1.357 178.696 177.300 0.065 0.000 1.146 538 P CA 1.206 64.359 63.100 0.087 0.000 0.808 538 P CB -0.170 31.586 31.700 0.093 0.000 0.779 539 E N 0.187 120.422 120.200 0.058 0.000 2.409 539 E HA -0.127 3.246 4.350 -1.627 0.000 0.198 539 E C 1.480 178.100 176.600 0.034 0.000 1.024 539 E CA 0.964 57.389 56.400 0.042 0.000 0.861 539 E CB -0.966 28.756 29.700 0.037 0.000 0.788 539 E HN 0.321 nan 8.360 nan 0.000 0.521 540 L N 0.886 122.131 121.223 0.037 0.000 2.529 540 L HA 0.140 3.503 4.340 -1.627 0.000 0.223 540 L C 0.601 177.488 176.870 0.028 0.000 1.113 540 L CA -0.001 54.854 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 -0.104 nan 8.230 nan 0.000 0.461 541 V N 2.371 122.306 119.914 0.035 0.000 2.304 541 V HA 0.134 3.277 4.120 -1.627 0.000 0.262 541 V C 0.047 176.169 176.094 0.047 0.000 1.061 541 V CA -0.504 61.816 62.300 0.034 0.000 0.872 541 V CB 1.230 33.071 31.823 0.030 0.000 1.077 541 V HN 0.064 nan 8.190 nan 0.000 0.480 542 L N 5.808 127.061 121.223 0.049 0.000 2.369 542 L HA 0.400 3.764 4.340 -1.627 0.000 0.279 542 L C 0.198 177.094 176.870 0.043 0.000 1.108 542 L CA 0.791 55.650 54.840 0.031 0.000 0.852 542 L CB 0.181 42.251 42.059 0.019 0.000 1.169 542 L HN 0.639 nan 8.230 nan 0.000 0.452 543 E N 3.356 123.567 120.200 0.019 0.000 2.244 543 E HA 0.592 3.966 4.350 -1.627 0.000 0.266 543 E C -1.362 175.190 176.600 -0.081 0.000 0.914 543 E CA -1.003 55.411 56.400 0.023 0.000 0.794 543 E CB 2.435 32.185 29.700 0.084 0.000 1.210 543 E HN 0.394 nan 8.360 nan 0.000 0.414 544 V N 3.626 123.463 119.914 -0.128 0.000 2.407 544 V HA 0.299 3.443 4.120 -1.627 0.000 0.291 544 V C -2.296 173.773 176.094 -0.041 0.000 1.018 544 V CA -1.992 60.191 62.300 -0.194 0.000 0.842 544 V CB 1.352 32.846 31.823 -0.549 0.000 0.996 544 V HN 0.560 nan 8.190 nan 0.000 0.426 545 P HA 0.236 nan 4.420 nan 0.000 0.271 545 P C -0.801 176.556 177.300 0.094 0.000 1.216 545 P CA -0.120 62.998 63.100 0.030 0.000 0.771 545 P CB 0.873 32.590 31.700 0.028 0.000 0.864 546 I N 4.784 125.456 120.570 0.169 0.000 2.304 546 I HA 0.293 3.487 4.170 -1.627 0.000 0.291 546 I C 1.173 177.494 176.117 0.340 0.000 1.018 546 I CA -0.346 61.118 61.300 0.274 0.000 1.260 546 I CB 0.166 38.412 38.000 0.410 0.000 1.390 546 I HN 0.422 nan 8.210 nan 0.000 0.475 547 R N 5.354 125.999 120.500 0.241 0.000 2.912 547 R HA 0.541 3.904 4.340 -1.627 0.000 0.262 547 R C -1.113 175.199 176.300 0.020 0.000 1.057 547 R CA -0.684 55.554 56.100 0.229 0.000 0.981 547 R CB 2.063 32.487 30.300 0.207 0.000 1.201 547 R HN 0.540 nan 8.270 nan 0.000 0.484 548 H N 1.360 120.302 119.070 -0.214 0.000 2.469 548 H HA 0.309 3.889 4.556 -1.627 0.000 0.342 548 H C -1.771 173.230 175.328 -0.545 0.000 1.115 548 H CA -2.027 53.731 56.048 -0.483 0.000 1.204 548 H CB 2.560 31.957 29.762 -0.608 0.000 1.492 548 H HN 0.342 nan 8.280 nan 0.000 0.499 549 P HA -0.020 nan 4.420 nan 0.000 0.230 549 P C 0.559 177.554 177.300 -0.507 0.000 1.158 549 P CA 0.927 63.368 63.100 -1.098 0.000 0.769 549 P CB 0.782 31.635 31.700 -1.412 0.000 0.807 550 K N -1.346 118.878 120.400 -0.295 0.000 2.380 550 K HA 0.181 3.525 4.320 -1.627 0.000 0.200 550 K C 0.547 176.964 176.600 -0.305 0.000 1.201 550 K CA 0.164 56.253 56.287 -0.331 0.000 0.916 550 K CB 0.295 32.472 32.500 -0.539 0.000 1.187 550 K HN 0.132 nan 8.250 nan 0.000 0.498 551 F N 2.367 122.181 119.950 -0.227 0.000 2.368 551 F HA 0.072 3.622 4.527 -1.627 0.000 0.362 551 F C 1.127 176.602 175.800 -0.542 0.000 1.137 551 F CA -0.765 56.843 58.000 -0.654 0.000 1.161 551 F CB 0.928 39.101 39.000 -1.379 0.000 1.265 551 F HN -0.001 nan 8.300 nan 0.000 0.530 552 D N 4.464 124.784 120.400 -0.134 0.000 2.178 552 D HA -0.189 3.475 4.640 -1.627 0.000 0.201 552 D C 2.017 178.339 176.300 0.037 0.000 0.980 552 D CA 1.259 55.249 54.000 -0.016 0.000 0.842 552 D CB 0.039 40.874 40.800 0.059 0.000 0.948 552 D HN 0.651 nan 8.370 nan 0.000 0.472 553 W N -0.466 120.942 121.300 0.179 0.000 2.611 553 W HA -0.094 3.590 4.660 -1.627 0.000 0.251 553 W C 1.413 178.016 176.519 0.140 0.000 1.265 553 W CA -0.348 57.066 57.345 0.113 0.000 1.295 553 W CB -1.357 28.124 29.460 0.034 0.000 1.129 553 W HN -0.067 nan 8.180 nan 0.000 0.630 554 F N 3.732 123.565 119.950 -0.195 0.000 2.126 554 F HA -0.263 3.288 4.527 -1.628 0.000 0.299 554 F C 2.790 178.664 175.800 0.123 0.000 1.096 554 F CA 3.217 61.189 58.000 -0.047 0.000 1.255 554 F CB -0.271 38.611 39.000 -0.197 0.000 0.997 554 F HN -0.139 nan 8.300 nan 0.000 0.479 555 K N -0.472 120.105 120.400 0.295 0.000 2.218 555 K HA -0.216 3.128 4.320 -1.627 0.000 0.205 555 K C 1.038 177.722 176.600 0.141 0.000 1.046 555 K CA 2.009 58.424 56.287 0.212 0.000 0.933 555 K CB -0.577 32.025 32.500 0.169 0.000 0.728 555 K HN 0.246 nan 8.250 nan 0.000 0.454 556 D N 0.984 121.470 120.400 0.144 0.000 2.349 556 D HA 0.025 3.689 4.640 -1.627 0.000 0.224 556 D C 1.646 177.983 176.300 0.061 0.000 1.029 556 D CA 0.396 54.460 54.000 0.106 0.000 0.879 556 D CB 0.159 41.031 40.800 0.121 0.000 0.906 556 D HN 0.289 nan 8.370 nan 0.000 0.528 557 L N -0.073 121.160 121.223 0.016 0.000 2.376 557 L HA 0.041 3.405 4.340 -1.627 0.000 0.219 557 L C 1.545 178.428 176.870 0.022 0.000 1.133 557 L CA 0.605 55.419 54.840 -0.043 0.000 0.816 557 L CB -0.314 41.618 42.059 -0.212 0.000 0.933 557 L HN 0.086 nan 8.230 nan 0.000 0.449 558 G N 0.708 109.543 108.800 0.059 0.000 2.160 558 G HA2 -0.268 2.716 3.960 -1.627 0.000 0.244 558 G HA3 -0.268 2.716 3.960 -1.627 0.000 0.244 558 G C 0.063 175.053 174.900 0.150 0.000 1.022 558 G CA -0.176 44.993 45.100 0.114 0.000 0.741 558 G HN 0.236 nan 8.290 nan 0.000 0.508 559 L N -0.139 121.120 121.223 0.059 0.000 2.326 559 L HA 0.685 4.049 4.340 -1.627 0.000 0.278 559 L C 0.727 177.517 176.870 -0.132 0.000 1.092 559 L CA -0.454 54.364 54.840 -0.037 0.000 0.810 559 L CB 1.222 43.222 42.059 -0.099 0.000 1.153 559 L HN 0.451 nan 8.230 nan 0.000 0.439 560 K N 1.683 121.793 120.400 -0.484 0.000 2.509 560 K HA 0.572 3.916 4.320 -1.627 0.000 0.266 560 K C -1.734 174.848 176.600 -0.030 0.000 0.987 560 K CA -1.044 55.090 56.287 -0.255 0.000 0.868 560 K CB 2.592 34.888 32.500 -0.340 0.000 1.421 560 K HN 0.535 nan 8.250 nan 0.000 0.444 561 W N 1.680 122.953 121.300 -0.044 0.000 3.047 561 W HA 0.361 4.049 4.660 -1.621 0.000 0.341 561 W C -1.228 175.372 176.519 0.134 0.000 1.225 561 W CA -0.885 56.495 57.345 0.059 0.000 1.150 561 W CB 1.867 31.250 29.460 -0.128 0.000 1.470 561 W HN 0.709 nan 8.180 nan 0.000 0.578 562 Y N -0.043 120.227 120.300 -0.049 0.000 2.354 562 Y HA 0.589 4.167 4.550 -1.621 0.000 0.322 562 Y C 0.955 177.078 175.900 0.372 0.000 1.253 562 Y CA -0.221 57.899 58.100 0.034 0.000 1.272 562 Y CB 0.305 38.644 38.460 -0.201 0.000 1.255 562 Y HN 0.435 nan 8.280 nan 0.000 0.500 563 G N 1.042 110.090 108.800 0.414 0.000 2.494 563 G HA2 -0.006 2.978 3.960 -1.627 0.000 0.216 563 G HA3 -0.006 2.978 3.960 -1.627 0.000 0.216 563 G C -0.292 174.961 174.900 0.587 0.000 1.140 563 G CA 0.081 45.463 45.100 0.471 0.000 0.801 563 G HN 0.512 nan 8.290 nan 0.000 0.536 564 L N 2.622 124.143 121.223 0.498 0.000 2.277 564 L HA 0.468 3.832 4.340 -1.627 0.000 0.284 564 L C -2.290 174.720 176.870 0.232 0.000 1.028 564 L CA -2.675 52.343 54.840 0.298 0.000 0.835 564 L CB 1.668 43.830 42.059 0.170 0.000 1.215 564 L HN -0.161 nan 8.230 nan 0.000 0.425 565 P HA 0.348 nan 4.420 nan 0.000 0.287 565 P C -1.358 175.838 177.300 -0.173 0.000 1.294 565 P CA -0.340 62.612 63.100 -0.245 0.000 0.776 565 P CB 1.419 32.599 31.700 -0.868 0.000 0.889 566 A N 4.267 126.979 122.820 -0.180 0.000 2.745 566 A HA 0.375 3.719 4.320 -1.627 0.000 0.301 566 A C -0.415 176.918 177.584 -0.419 0.000 1.188 566 A CA -0.590 51.277 52.037 -0.283 0.000 0.746 566 A CB 0.576 19.440 19.000 -0.227 0.000 1.207 566 A HN 0.283 nan 8.150 nan 0.000 0.432 567 V N 2.621 122.116 119.914 -0.698 0.000 2.521 567 V HA 0.249 3.393 4.120 -1.627 0.000 0.286 567 V C 1.240 176.895 176.094 -0.732 0.000 1.034 567 V CA 1.251 63.097 62.300 -0.757 0.000 1.045 567 V CB 1.058 32.249 31.823 -1.053 0.000 0.974 567 V HN 1.079 nan 8.190 nan 0.000 0.480 568 S N 1.770 117.240 115.700 -0.384 0.000 2.780 568 S HA 0.067 3.561 4.470 -1.627 0.000 0.248 568 S C 0.748 175.286 174.600 -0.103 0.000 1.036 568 S CA 0.039 58.101 58.200 -0.229 0.000 1.061 568 S CB -0.413 62.687 63.200 -0.167 0.000 1.037 568 S HN 0.917 nan 8.310 nan 0.000 0.584 569 N N 0.345 118.984 118.700 -0.101 0.000 2.187 569 N HA 0.307 4.071 4.740 -1.627 0.000 0.212 569 N C 0.246 175.772 175.510 0.026 0.000 1.152 569 N CA -0.500 52.529 53.050 -0.035 0.000 0.872 569 N CB 0.136 38.592 38.487 -0.052 0.000 1.025 569 N HN 0.265 nan 8.380 nan 0.000 0.514 570 M N 1.111 120.745 119.600 0.057 0.000 2.371 570 M HA 0.351 3.854 4.480 -1.627 0.000 0.301 570 M C -0.692 175.726 176.300 0.197 0.000 1.173 570 M CA -0.803 54.581 55.300 0.139 0.000 1.020 570 M CB 1.986 34.694 32.600 0.180 0.000 1.490 570 M HN 0.098 nan 8.290 nan 0.000 0.485 571 L N 2.232 123.575 121.223 0.199 0.000 2.325 571 L HA 0.515 3.879 4.340 -1.627 0.000 0.281 571 L C -1.488 175.502 176.870 0.200 0.000 1.004 571 L CA -0.945 54.005 54.840 0.183 0.000 0.823 571 L CB 1.371 43.489 42.059 0.098 0.000 1.236 571 L HN 0.559 nan 8.230 nan 0.000 0.415 572 L N 4.968 126.323 121.223 0.218 0.000 2.265 572 L HA 0.441 3.805 4.340 -1.627 0.000 0.288 572 L C -0.415 176.505 176.870 0.084 0.000 1.058 572 L CA 0.386 55.248 54.840 0.036 0.000 0.809 572 L CB 1.176 43.239 42.059 0.008 0.000 1.179 572 L HN 0.704 nan 8.230 nan 0.000 0.429 573 E N 5.858 126.027 120.200 -0.052 0.000 2.145 573 E HA 0.485 3.859 4.350 -1.627 0.000 0.270 573 E C -1.462 175.089 176.600 -0.082 0.000 0.906 573 E CA -0.519 55.864 56.400 -0.028 0.000 0.761 573 E CB 1.009 30.682 29.700 -0.045 0.000 1.116 573 E HN 0.714 nan 8.360 nan 0.000 0.408 574 I N 3.205 123.734 120.570 -0.068 0.000 2.478 574 I HA 0.307 3.501 4.170 -1.627 0.000 0.287 574 I C 0.690 176.584 176.117 -0.371 0.000 1.042 574 I CA -0.565 60.565 61.300 -0.284 0.000 1.067 574 I CB 2.043 39.837 38.000 -0.343 0.000 1.233 574 I HN 0.848 nan 8.210 nan 0.000 0.431 575 G N 4.169 112.730 108.800 -0.399 0.000 2.305 575 G HA2 -0.117 2.867 3.960 -1.627 0.000 0.287 575 G HA3 -0.117 2.867 3.960 -1.627 0.000 0.287 575 G C 1.042 175.995 174.900 0.087 0.000 1.036 575 G CA 0.692 45.734 45.100 -0.098 0.000 0.887 575 G HN 1.583 nan 8.290 nan 0.000 0.505 576 G N -1.971 106.842 108.800 0.021 0.000 2.234 576 G HA2 -0.263 2.721 3.960 -1.627 0.000 0.260 576 G HA3 -0.263 2.721 3.960 -1.627 0.000 0.260 576 G C 0.563 175.446 174.900 -0.029 0.000 0.987 576 G CA 0.672 45.792 45.100 0.033 0.000 0.625 576 G HN 1.361 nan 8.290 nan 0.000 0.532 577 L N 0.737 121.895 121.223 -0.107 0.000 2.395 577 L HA 0.558 3.922 4.340 -1.627 0.000 0.269 577 L C 0.370 177.036 176.870 -0.341 0.000 1.133 577 L CA -0.357 54.310 54.840 -0.289 0.000 0.812 577 L CB 0.882 42.665 42.059 -0.460 0.000 1.125 577 L HN 0.171 nan 8.230 nan 0.000 0.452 578 E N 2.599 122.512 120.200 -0.479 0.000 2.191 578 E HA 0.352 3.726 4.350 -1.627 0.000 0.263 578 E C -1.506 174.800 176.600 -0.490 0.000 0.881 578 E CA -0.392 55.821 56.400 -0.312 0.000 0.757 578 E CB 1.722 31.326 29.700 -0.160 0.000 1.147 578 E HN 0.287 nan 8.360 nan 0.000 0.414 579 F N 1.820 121.753 119.950 -0.029 0.000 2.307 579 F HA 0.099 3.648 4.527 -1.630 0.000 0.369 579 F C 1.445 177.285 175.800 0.067 0.000 1.076 579 F CA -0.525 57.478 58.000 0.006 0.000 1.149 579 F CB 1.099 40.086 39.000 -0.021 0.000 1.410 579 F HN 0.392 nan 8.300 nan 0.000 0.481 580 S N 0.925 116.733 115.700 0.179 0.000 2.555 580 S HA 0.282 3.776 4.470 -1.627 0.000 0.230 580 S C 0.759 175.478 174.600 0.199 0.000 0.978 580 S CA 0.247 58.542 58.200 0.158 0.000 0.934 580 S CB 0.061 63.327 63.200 0.110 0.000 0.766 580 S HN 0.481 nan 8.310 nan 0.000 0.533 581 A N 0.928 123.917 122.820 0.281 0.000 2.457 581 A HA 0.584 3.928 4.320 -1.627 0.000 0.283 581 A C -0.175 177.654 177.584 0.409 0.000 1.166 581 A CA -0.666 51.562 52.037 0.319 0.000 0.740 581 A CB 0.289 19.473 19.000 0.308 0.000 1.181 581 A HN 0.966 nan 8.150 nan 0.000 0.446 582 C N 0.607 120.100 119.300 0.321 0.000 3.235 582 C HA 0.462 3.946 4.460 -1.627 0.000 0.198 582 C C -2.757 172.385 174.990 0.255 0.000 1.527 582 C CA -1.784 57.403 59.018 0.280 0.000 1.167 582 C CB -0.397 27.538 27.740 0.326 0.000 1.938 582 C HN 0.557 nan 8.230 nan 0.000 0.593 583 P HA 0.243 nan 4.420 nan 0.000 0.264 583 P C -0.542 176.783 177.300 0.042 0.000 1.183 583 P CA 1.121 64.190 63.100 -0.052 0.000 0.763 583 P CB 0.316 31.948 31.700 -0.112 0.000 0.807 584 F N -0.170 119.712 119.950 -0.113 0.000 2.613 584 F HA 0.793 4.345 4.527 -1.625 0.000 0.314 584 F C -0.713 175.007 175.800 -0.134 0.000 1.075 584 F CA -1.245 56.707 58.000 -0.080 0.000 0.945 584 F CB 1.572 40.401 39.000 -0.285 0.000 1.310 584 F HN 0.391 nan 8.300 nan 0.000 0.467 585 S N -0.034 115.775 115.700 0.182 0.000 2.556 585 S HA 0.918 4.411 4.470 -1.627 0.000 0.271 585 S C -0.759 173.809 174.600 -0.053 0.000 1.135 585 S CA -0.178 58.050 58.200 0.047 0.000 0.858 585 S CB 1.422 64.728 63.200 0.176 0.000 1.114 585 S HN 1.474 nan 8.310 nan 0.000 0.468 586 G N 0.151 108.867 108.800 -0.140 0.000 3.359 586 G HA2 0.764 3.748 3.960 -1.627 0.000 0.187 586 G HA3 0.764 3.748 3.960 -1.627 0.000 0.187 586 G C -1.395 173.504 174.900 -0.003 0.000 1.294 586 G CA -0.328 44.613 45.100 -0.265 0.000 0.769 586 G HN 1.139 nan 8.290 nan 0.000 0.733 587 W N -1.719 119.589 121.300 0.014 0.000 3.062 587 W HA 0.789 4.472 4.660 -1.628 0.000 0.336 587 W C -1.541 174.988 176.519 0.015 0.000 1.224 587 W CA -2.180 55.187 57.345 0.036 0.000 1.159 587 W CB 0.452 29.976 29.460 0.107 0.000 1.454 587 W HN 0.442 nan 8.180 nan 0.000 0.569 588 Y N 2.459 122.962 120.300 0.339 0.000 2.336 588 Y HA 0.263 3.837 4.550 -1.627 0.000 0.331 588 Y C 0.974 176.943 175.900 0.116 0.000 1.211 588 Y CA -0.575 57.592 58.100 0.112 0.000 1.346 588 Y CB 1.220 39.641 38.460 -0.066 0.000 1.271 588 Y HN 0.404 nan 8.280 nan 0.000 0.538 589 M N 2.389 122.142 119.600 0.255 0.000 2.233 589 M HA 0.295 3.799 4.480 -1.627 0.000 0.355 589 M C 1.141 177.446 176.300 0.008 0.000 1.191 589 M CA 0.083 55.464 55.300 0.135 0.000 1.101 589 M CB 1.184 33.842 32.600 0.096 0.000 1.592 589 M HN 0.894 nan 8.290 nan 0.000 0.461 590 G N 1.323 110.084 108.800 -0.065 0.000 2.469 590 G HA2 -0.269 2.715 3.960 -1.627 0.000 0.219 590 G HA3 -0.269 2.715 3.960 -1.627 0.000 0.219 590 G C 1.181 175.934 174.900 -0.245 0.000 1.150 590 G CA 1.593 46.567 45.100 -0.210 0.000 0.763 590 G HN 0.888 nan 8.290 nan 0.000 0.561 591 T N -0.579 113.878 114.554 -0.162 0.000 2.803 591 T HA -0.086 3.288 4.350 -1.627 0.000 0.269 591 T C 1.937 176.485 174.700 -0.254 0.000 1.052 591 T CA 1.657 63.620 62.100 -0.228 0.000 1.136 591 T CB -0.336 68.365 68.868 -0.278 0.000 0.864 591 T HN 0.524 nan 8.240 nan 0.000 0.467 592 E N 0.947 121.020 120.200 -0.212 0.000 2.085 592 E HA -0.076 3.297 4.350 -1.627 0.000 0.194 592 E C 2.089 178.432 176.600 -0.430 0.000 0.994 592 E CA 1.520 57.804 56.400 -0.193 0.000 0.801 592 E CB -0.356 29.372 29.700 0.046 0.000 0.743 592 E HN 0.612 nan 8.360 nan 0.000 0.453 593 I N 0.107 120.241 120.570 -0.727 0.000 2.270 593 I HA -0.056 3.138 4.170 -1.627 0.000 0.239 593 I C 2.594 178.136 176.117 -0.957 0.000 1.080 593 I CA 0.952 61.531 61.300 -1.203 0.000 1.383 593 I CB -0.484 36.617 38.000 -1.497 0.000 1.097 593 I HN 0.101 nan 8.210 nan 0.000 0.420 594 G N 0.528 108.977 108.800 -0.585 0.000 2.408 594 G HA2 -0.118 2.866 3.960 -1.627 0.000 0.217 594 G HA3 -0.118 2.866 3.960 -1.627 0.000 0.217 594 G C 1.609 176.446 174.900 -0.105 0.000 1.150 594 G CA 0.973 45.933 45.100 -0.233 0.000 0.776 594 G HN 0.221 nan 8.290 nan 0.000 0.542 595 V N 0.168 119.974 119.914 -0.180 0.000 2.403 595 V HA 0.074 3.218 4.120 -1.627 0.000 0.239 595 V C 2.805 178.831 176.094 -0.113 0.000 1.041 595 V CA 1.006 63.231 62.300 -0.125 0.000 1.051 595 V CB -0.267 31.454 31.823 -0.170 0.000 0.704 595 V HN 0.110 nan 8.190 nan 0.000 0.472 596 R N 0.545 120.944 120.500 -0.169 0.000 2.052 596 R HA -0.004 3.360 4.340 -1.627 0.000 0.224 596 R C 1.995 178.240 176.300 -0.092 0.000 1.149 596 R CA 1.385 57.410 56.100 -0.125 0.000 0.962 596 R CB -1.115 29.103 30.300 -0.137 0.000 0.856 596 R HN 0.458 nan 8.270 nan 0.000 0.433 597 D N 0.178 120.436 120.400 -0.237 0.000 2.117 597 D HA -0.150 3.514 4.640 -1.627 0.000 0.197 597 D C 2.030 178.360 176.300 0.051 0.000 0.987 597 D CA 1.293 55.158 54.000 -0.225 0.000 0.829 597 D CB -0.197 40.036 40.800 -0.945 0.000 0.961 597 D HN 0.357 nan 8.370 nan 0.000 0.460 598 Y N -0.490 119.720 120.300 -0.149 0.000 2.397 598 Y HA -0.028 3.545 4.550 -1.627 0.000 0.292 598 Y C 2.226 178.168 175.900 0.070 0.000 1.115 598 Y CA 0.182 58.278 58.100 -0.007 0.000 1.208 598 Y CB 0.434 38.862 38.460 -0.053 0.000 1.046 598 Y HN 0.030 nan 8.280 nan 0.000 0.552 599 C N -0.969 118.434 119.300 0.172 0.000 3.228 599 C HA 0.170 3.654 4.460 -1.627 0.000 0.290 599 C C 0.090 175.119 174.990 0.065 0.000 1.301 599 C CA -0.760 58.324 59.018 0.110 0.000 1.703 599 C CB -0.636 27.145 27.740 0.069 0.000 2.141 599 C HN 0.219 nan 8.230 nan 0.000 0.656 600 D N 1.880 122.313 120.400 0.055 0.000 2.533 600 D HA -0.019 3.644 4.640 -1.627 0.000 0.236 600 D C 0.853 177.185 176.300 0.054 0.000 1.137 600 D CA 0.622 54.644 54.000 0.036 0.000 0.867 600 D CB 0.295 41.114 40.800 0.032 0.000 1.170 600 D HN 0.387 nan 8.370 nan 0.000 0.474 601 N N 0.267 118.988 118.700 0.034 0.000 2.137 601 N HA -0.197 3.567 4.740 -1.627 0.000 0.190 601 N C 1.224 176.757 175.510 0.038 0.000 1.017 601 N CA 1.231 54.304 53.050 0.038 0.000 0.859 601 N CB 0.080 38.584 38.487 0.027 0.000 1.002 601 N HN 0.316 nan 8.380 nan 0.000 0.428 602 S N -0.373 115.348 115.700 0.035 0.000 2.634 602 S HA 0.262 3.756 4.470 -1.627 0.000 0.221 602 S C 0.771 175.392 174.600 0.035 0.000 0.952 602 S CA -0.404 57.815 58.200 0.030 0.000 0.930 602 S CB 0.364 63.581 63.200 0.029 0.000 0.780 602 S HN 0.079 nan 8.310 nan 0.000 0.498 603 R N 0.163 120.699 120.500 0.061 0.000 3.006 603 R HA 0.398 3.762 4.340 -1.627 0.000 0.150 603 R C 0.705 177.045 176.300 0.067 0.000 1.285 603 R CA -0.582 55.575 56.100 0.094 0.000 0.813 603 R CB -1.024 29.390 30.300 0.188 0.000 1.582 603 R HN 0.278 nan 8.270 nan 0.000 0.441 604 Y N 1.732 122.146 120.300 0.190 0.000 2.403 604 Y HA -0.082 3.491 4.550 -1.629 0.000 0.291 604 Y C 0.818 176.784 175.900 0.110 0.000 1.143 604 Y CA 1.381 59.588 58.100 0.178 0.000 1.257 604 Y CB -0.266 38.371 38.460 0.294 0.000 0.984 604 Y HN 0.564 nan 8.280 nan 0.000 0.550 605 N N 0.972 119.803 118.700 0.218 0.000 2.688 605 N HA -0.225 3.538 4.740 -1.627 0.000 0.258 605 N C 0.451 176.038 175.510 0.127 0.000 1.016 605 N CA 0.400 53.532 53.050 0.135 0.000 0.747 605 N CB -1.037 37.501 38.487 0.086 0.000 0.895 605 N HN 0.655 nan 8.380 nan 0.000 0.543 606 I N -2.640 118.011 120.570 0.136 0.000 3.883 606 I HA 0.071 3.265 4.170 -1.627 0.000 0.326 606 I C 1.692 177.867 176.117 0.098 0.000 1.283 606 I CA -0.356 60.998 61.300 0.089 0.000 1.161 606 I CB -0.012 38.001 38.000 0.021 0.000 1.012 606 I HN 0.186 nan 8.210 nan 0.000 0.421 607 L N 1.098 122.402 121.223 0.135 0.000 2.017 607 L HA -0.152 3.212 4.340 -1.627 0.000 0.208 607 L C 2.700 179.738 176.870 0.280 0.000 1.073 607 L CA 1.668 56.621 54.840 0.188 0.000 0.745 607 L CB -0.529 41.612 42.059 0.136 0.000 0.894 607 L HN 0.338 nan 8.230 nan 0.000 0.432 608 E N 0.100 120.454 120.200 0.256 0.000 2.049 608 E HA -0.282 3.092 4.350 -1.627 0.000 0.198 608 E C 2.020 178.636 176.600 0.027 0.000 1.007 608 E CA 1.966 58.465 56.400 0.164 0.000 0.809 608 E CB -0.115 29.642 29.700 0.096 0.000 0.749 608 E HN 0.597 nan 8.360 nan 0.000 0.450 609 E N 0.278 120.483 120.200 0.010 0.000 2.077 609 E HA -0.151 3.222 4.350 -1.627 0.000 0.193 609 E C 2.213 178.755 176.600 -0.097 0.000 0.989 609 E CA 1.194 57.558 56.400 -0.060 0.000 0.800 609 E CB -0.093 29.575 29.700 -0.054 0.000 0.746 609 E HN 0.049 nan 8.360 nan 0.000 0.452 610 V N 1.491 121.393 119.914 -0.021 0.000 2.307 610 V HA -0.259 2.885 4.120 -1.627 0.000 0.245 610 V C 2.378 178.460 176.094 -0.020 0.000 1.045 610 V CA 1.785 64.092 62.300 0.013 0.000 1.024 610 V CB -0.856 31.060 31.823 0.155 0.000 0.651 610 V HN 0.368 nan 8.190 nan 0.000 0.449 611 A N -0.289 122.572 122.820 0.070 0.000 1.917 611 A HA -0.281 3.063 4.320 -1.627 0.000 0.219 611 A C 2.304 179.801 177.584 -0.145 0.000 1.182 611 A CA 2.165 54.239 52.037 0.062 0.000 0.633 611 A CB -0.500 18.640 19.000 0.233 0.000 0.819 611 A HN 0.539 nan 8.150 nan 0.000 0.448 612 K N -0.537 119.737 120.400 -0.210 0.000 2.057 612 K HA -0.134 3.210 4.320 -1.627 0.000 0.207 612 K C 1.796 178.168 176.600 -0.380 0.000 1.049 612 K CA 1.379 57.502 56.287 -0.274 0.000 0.931 612 K CB -0.096 32.262 32.500 -0.237 0.000 0.714 612 K HN 0.260 nan 8.250 nan 0.000 0.440 613 K N 0.316 120.389 120.400 -0.545 0.000 2.288 613 K HA -0.000 3.343 4.320 -1.627 0.000 0.201 613 K C 1.776 177.718 176.600 -1.097 0.000 1.048 613 K CA 1.025 56.702 56.287 -1.018 0.000 0.956 613 K CB -0.022 31.501 32.500 -1.629 0.000 0.746 613 K HN 0.258 nan 8.250 nan 0.000 0.461 614 M N 0.431 119.657 119.600 -0.623 0.000 2.595 614 M HA -0.028 3.476 4.480 -1.627 0.000 0.248 614 M C -0.340 175.824 176.300 -0.225 0.000 1.119 614 M CA 0.240 55.333 55.300 -0.344 0.000 1.079 614 M CB -0.246 32.271 32.600 -0.138 0.000 1.472 614 M HN -0.003 nan 8.290 nan 0.000 0.501 615 D N 1.823 122.069 120.400 -0.256 0.000 2.689 615 D HA -0.152 3.512 4.640 -1.627 0.000 0.237 615 D C -0.850 175.380 176.300 -0.118 0.000 1.148 615 D CA 0.493 54.383 54.000 -0.183 0.000 0.656 615 D CB -0.886 39.819 40.800 -0.158 0.000 1.050 615 D HN 0.294 nan 8.370 nan 0.000 0.426 616 L N -0.159 121.000 121.223 -0.107 0.000 2.439 616 L HA 0.348 3.712 4.340 -1.627 0.000 0.259 616 L C 0.975 177.774 176.870 -0.118 0.000 1.129 616 L CA -0.726 54.084 54.840 -0.048 0.000 0.803 616 L CB 0.542 42.635 42.059 0.057 0.000 1.161 616 L HN 0.003 nan 8.230 nan 0.000 0.462 617 D N 1.150 121.510 120.400 -0.066 0.000 2.359 617 D HA 0.159 3.823 4.640 -1.627 0.000 0.250 617 D C 0.494 176.660 176.300 -0.224 0.000 1.264 617 D CA 0.267 54.201 54.000 -0.109 0.000 0.911 617 D CB 0.644 41.427 40.800 -0.028 0.000 1.056 617 D HN 0.344 nan 8.370 nan 0.000 0.499 618 M N 2.423 121.734 119.600 -0.482 0.000 2.494 618 M HA 0.149 3.653 4.480 -1.627 0.000 0.232 618 M C 1.670 177.697 176.300 -0.454 0.000 1.137 618 M CA -0.036 54.658 55.300 -1.009 0.000 1.012 618 M CB 0.393 32.249 32.600 -1.239 0.000 1.567 618 M HN 0.288 nan 8.290 nan 0.000 0.486 619 R N 1.522 121.904 120.500 -0.196 0.000 2.148 619 R HA -0.019 3.344 4.340 -1.627 0.000 0.223 619 R C 0.060 176.380 176.300 0.033 0.000 1.088 619 R CA 0.891 56.948 56.100 -0.072 0.000 0.985 619 R CB 0.070 30.337 30.300 -0.054 0.000 0.880 619 R HN 0.374 nan 8.270 nan 0.000 0.451 620 K N -0.802 119.660 120.400 0.103 0.000 2.422 620 K HA 0.244 3.588 4.320 -1.627 0.000 0.251 620 K C 0.477 177.239 176.600 0.270 0.000 0.933 620 K CA -0.495 55.884 56.287 0.153 0.000 0.798 620 K CB 1.810 34.367 32.500 0.095 0.000 1.238 620 K HN -0.195 nan 8.250 nan 0.000 0.428 621 T N -2.148 112.527 114.554 0.201 0.000 2.867 621 T HA -0.198 3.176 4.350 -1.627 0.000 0.268 621 T C 1.830 176.574 174.700 0.075 0.000 1.057 621 T CA 1.568 63.749 62.100 0.136 0.000 1.136 621 T CB -0.479 68.420 68.868 0.052 0.000 0.874 621 T HN 0.637 nan 8.240 nan 0.000 0.466 622 S N 1.997 117.745 115.700 0.080 0.000 2.555 622 S HA -0.048 3.446 4.470 -1.627 0.000 0.230 622 S C 2.123 176.764 174.600 0.068 0.000 0.978 622 S CA 0.800 59.032 58.200 0.054 0.000 0.934 622 S CB -0.867 62.360 63.200 0.044 0.000 0.766 622 S HN 0.760 nan 8.310 nan 0.000 0.533 623 S N 1.902 117.674 115.700 0.119 0.000 2.555 623 S HA 0.159 3.653 4.470 -1.627 0.000 0.230 623 S C 0.973 175.643 174.600 0.118 0.000 0.978 623 S CA 0.304 58.582 58.200 0.130 0.000 0.934 623 S CB -1.086 62.223 63.200 0.181 0.000 0.766 623 S HN 0.699 nan 8.310 nan 0.000 0.533 624 L N 0.699 121.960 121.223 0.063 0.000 3.678 624 L HA -0.181 3.183 4.340 -1.627 0.000 0.425 624 L C 1.631 178.501 176.870 -0.000 0.000 1.240 624 L CA 0.663 55.487 54.840 -0.027 0.000 0.876 624 L CB -2.657 39.395 42.059 -0.011 0.000 1.766 624 L HN 0.730 nan 8.230 nan 0.000 0.917 625 W N 0.183 121.494 121.300 0.019 0.000 2.363 625 W HA -0.152 3.531 4.660 -1.627 0.000 0.296 625 W C 1.749 178.285 176.519 0.028 0.000 1.212 625 W CA 1.383 58.740 57.345 0.020 0.000 1.260 625 W CB -0.697 28.765 29.460 0.005 0.000 1.131 625 W HN 0.277 nan 8.180 nan 0.000 0.530 626 K N 0.983 120.866 120.400 -0.862 0.000 2.057 626 K HA -0.179 3.164 4.320 -1.627 0.000 0.207 626 K C 1.542 177.992 176.600 -0.249 0.000 1.049 626 K CA 2.455 58.309 56.287 -0.721 0.000 0.931 626 K CB -0.333 31.621 32.500 -0.910 0.000 0.714 626 K HN 0.066 nan 8.250 nan 0.000 0.440 627 D N 0.386 120.670 120.400 -0.193 0.000 2.123 627 D HA -0.120 3.544 4.640 -1.627 0.000 0.200 627 D C 1.983 178.286 176.300 0.006 0.000 0.976 627 D CA 0.893 54.845 54.000 -0.080 0.000 0.831 627 D CB 0.033 40.793 40.800 -0.067 0.000 0.974 627 D HN 0.179 nan 8.370 nan 0.000 0.469 628 Q N 0.265 120.093 119.800 0.046 0.000 2.020 628 Q HA -0.140 3.224 4.340 -1.627 0.000 0.202 628 Q C 2.318 178.411 176.000 0.155 0.000 0.982 628 Q CA 1.445 57.316 55.803 0.113 0.000 0.838 628 Q CB -0.220 28.604 28.738 0.143 0.000 0.899 628 Q HN 0.304 nan 8.270 nan 0.000 0.423 629 A N 0.851 123.772 122.820 0.169 0.000 1.902 629 A HA -0.190 3.154 4.320 -1.627 0.000 0.217 629 A C 2.054 179.753 177.584 0.191 0.000 1.181 629 A CA 1.199 53.365 52.037 0.216 0.000 0.623 629 A CB -0.680 18.465 19.000 0.242 0.000 0.818 629 A HN 0.358 nan 8.150 nan 0.000 0.443 630 L N 0.085 121.372 121.223 0.107 0.000 2.013 630 L HA -0.159 3.205 4.340 -1.627 0.000 0.212 630 L C 2.395 179.326 176.870 0.101 0.000 1.073 630 L CA 2.155 57.042 54.840 0.079 0.000 0.753 630 L CB -0.541 41.520 42.059 0.003 0.000 0.890 630 L HN 0.172 nan 8.230 nan 0.000 0.432 631 V N -0.227 119.750 119.914 0.105 0.000 2.343 631 V HA -0.227 2.917 4.120 -1.627 0.000 0.247 631 V C 2.629 178.818 176.094 0.159 0.000 1.051 631 V CA 1.819 64.187 62.300 0.113 0.000 1.036 631 V CB -0.774 31.115 31.823 0.110 0.000 0.654 631 V HN 0.466 nan 8.190 nan 0.000 0.451 632 E N 0.070 120.408 120.200 0.230 0.000 2.077 632 E HA -0.174 3.200 4.350 -1.627 0.000 0.193 632 E C 2.178 178.954 176.600 0.293 0.000 0.989 632 E CA 1.359 57.957 56.400 0.330 0.000 0.800 632 E CB -0.334 29.623 29.700 0.429 0.000 0.746 632 E HN 0.579 nan 8.360 nan 0.000 0.452 633 I N 1.818 122.578 120.570 0.317 0.000 2.208 633 I HA -0.273 2.921 4.170 -1.627 0.000 0.245 633 I C 2.116 178.344 176.117 0.186 0.000 1.097 633 I CA 0.957 62.470 61.300 0.355 0.000 1.363 633 I CB -0.281 37.948 38.000 0.382 0.000 1.051 633 I HN 0.067 nan 8.210 nan 0.000 0.413 634 N N 0.618 119.389 118.700 0.117 0.000 2.331 634 N HA -0.049 3.714 4.740 -1.627 0.000 0.180 634 N C 1.982 177.498 175.510 0.009 0.000 1.019 634 N CA 1.140 54.214 53.050 0.040 0.000 0.881 634 N CB 0.074 38.574 38.487 0.022 0.000 0.972 634 N HN 0.371 nan 8.380 nan 0.000 0.435 635 I N 1.339 121.910 120.570 0.002 0.000 2.252 635 I HA -0.219 2.975 4.170 -1.627 0.000 0.245 635 I C 2.439 178.439 176.117 -0.196 0.000 1.102 635 I CA 0.740 61.981 61.300 -0.098 0.000 1.385 635 I CB -0.223 37.688 38.000 -0.147 0.000 1.064 635 I HN 0.047 nan 8.210 nan 0.000 0.414 636 A N 0.296 122.965 122.820 -0.252 0.000 1.902 636 A HA -0.149 3.195 4.320 -1.627 0.000 0.217 636 A C 2.424 179.982 177.584 -0.044 0.000 1.181 636 A CA 1.611 53.459 52.037 -0.314 0.000 0.623 636 A CB -0.910 17.649 19.000 -0.735 0.000 0.818 636 A HN 0.237 nan 8.150 nan 0.000 0.443 637 V N 0.031 119.950 119.914 0.009 0.000 2.261 637 V HA -0.275 2.868 4.120 -1.627 0.000 0.246 637 V C 2.594 178.702 176.094 0.023 0.000 1.047 637 V CA 2.133 64.454 62.300 0.035 0.000 1.015 637 V CB -0.761 30.997 31.823 -0.108 0.000 0.642 637 V HN 0.581 nan 8.190 nan 0.000 0.446 638 L N -1.387 119.819 121.223 -0.028 0.000 2.046 638 L HA -0.214 3.150 4.340 -1.627 0.000 0.208 638 L C 2.487 179.394 176.870 0.062 0.000 1.077 638 L CA 2.008 56.842 54.840 -0.009 0.000 0.747 638 L CB -0.704 41.347 42.059 -0.013 0.000 0.896 638 L HN 0.439 nan 8.230 nan 0.000 0.432 639 Y N 0.382 120.635 120.300 -0.078 0.000 2.181 639 Y HA -0.255 3.319 4.550 -1.626 0.000 0.288 639 Y C 2.711 178.598 175.900 -0.022 0.000 1.146 639 Y CA 1.708 59.752 58.100 -0.093 0.000 1.164 639 Y CB -0.207 38.126 38.460 -0.212 0.000 0.982 639 Y HN 0.069 nan 8.280 nan 0.000 0.515 640 S N 0.126 115.814 115.700 -0.020 0.000 2.355 640 S HA -0.151 3.342 4.470 -1.627 0.000 0.222 640 S C 1.761 176.351 174.600 -0.017 0.000 1.031 640 S CA 1.467 59.639 58.200 -0.046 0.000 0.993 640 S CB -0.731 62.548 63.200 0.131 0.000 0.859 640 S HN 0.433 nan 8.310 nan 0.000 0.453 641 F N 2.108 122.001 119.950 -0.094 0.000 2.102 641 F HA -0.108 3.442 4.527 -1.627 0.000 0.298 641 F C 2.675 178.413 175.800 -0.103 0.000 1.105 641 F CA 1.132 59.095 58.000 -0.061 0.000 1.239 641 F CB -0.752 38.240 39.000 -0.014 0.000 0.991 641 F HN 0.219 nan 8.300 nan 0.000 0.474 642 Q N -0.577 119.255 119.800 0.053 0.000 2.050 642 Q HA -0.180 3.184 4.340 -1.627 0.000 0.202 642 Q C 2.371 178.284 176.000 -0.145 0.000 0.980 642 Q CA 1.961 57.733 55.803 -0.050 0.000 0.840 642 Q CB -0.497 28.205 28.738 -0.061 0.000 0.898 642 Q HN 0.269 nan 8.270 nan 0.000 0.424 643 S N 1.083 116.609 115.700 -0.290 0.000 2.383 643 S HA -0.130 3.364 4.470 -1.627 0.000 0.229 643 S C 1.015 175.500 174.600 -0.193 0.000 1.030 643 S CA 1.314 59.320 58.200 -0.323 0.000 1.002 643 S CB -0.126 62.736 63.200 -0.563 0.000 0.829 643 S HN 0.314 nan 8.310 nan 0.000 0.467 644 D N 0.263 120.561 120.400 -0.170 0.000 2.328 644 D HA 0.167 3.831 4.640 -1.627 0.000 0.221 644 D C 0.289 176.522 176.300 -0.111 0.000 1.072 644 D CA 0.156 54.073 54.000 -0.137 0.000 0.850 644 D CB -0.048 40.651 40.800 -0.169 0.000 0.922 644 D HN 0.080 nan 8.370 nan 0.000 0.516 645 K N -0.223 120.122 120.400 -0.092 0.000 3.150 645 K HA -0.146 3.198 4.320 -1.627 0.000 0.267 645 K C -1.216 175.354 176.600 -0.051 0.000 1.028 645 K CA 0.159 56.406 56.287 -0.066 0.000 0.753 645 K CB -1.445 31.016 32.500 -0.065 0.000 1.288 645 K HN -0.023 nan 8.250 nan 0.000 0.473 646 V N 1.570 121.467 119.914 -0.028 0.000 2.384 646 V HA 0.254 3.398 4.120 -1.627 0.000 0.287 646 V C 0.644 176.827 176.094 0.149 0.000 1.020 646 V CA -0.694 61.620 62.300 0.024 0.000 0.850 646 V CB 1.771 33.527 31.823 -0.112 0.000 0.987 646 V HN 0.344 nan 8.190 nan 0.000 0.436 647 T N 6.461 121.056 114.554 0.068 0.000 2.933 647 T HA 0.334 3.708 4.350 -1.627 0.000 0.306 647 T C -0.233 174.547 174.700 0.132 0.000 1.045 647 T CA 0.966 63.038 62.100 -0.046 0.000 1.143 647 T CB 0.088 68.781 68.868 -0.293 0.000 1.003 647 T HN 0.588 nan 8.240 nan 0.000 0.540 648 I N 2.316 122.908 120.570 0.037 0.000 2.908 648 I HA 0.595 3.789 4.170 -1.627 0.000 0.300 648 I C -1.492 174.665 176.117 0.067 0.000 1.385 648 I CA -0.959 60.403 61.300 0.103 0.000 1.004 648 I CB 1.935 39.926 38.000 -0.015 0.000 1.309 648 I HN 0.446 nan 8.210 nan 0.000 0.449 649 V N 5.259 125.274 119.914 0.169 0.000 2.604 649 V HA 0.480 3.623 4.120 -1.627 0.000 0.305 649 V C -1.048 175.101 176.094 0.091 0.000 1.043 649 V CA -0.290 62.100 62.300 0.150 0.000 0.888 649 V CB 2.165 34.161 31.823 0.288 0.000 0.995 649 V HN 0.872 nan 8.190 nan 0.000 0.429 650 D N 3.964 124.395 120.400 0.050 0.000 2.344 650 D HA 0.147 3.811 4.640 -1.627 0.000 0.244 650 D C 1.298 177.595 176.300 -0.005 0.000 1.134 650 D CA 0.128 54.136 54.000 0.014 0.000 0.930 650 D CB 0.457 41.234 40.800 -0.039 0.000 1.175 650 D HN 0.742 nan 8.370 nan 0.000 0.437 651 H N 0.241 119.246 119.070 -0.108 0.000 2.456 651 H HA -0.157 3.422 4.556 -1.627 0.000 0.296 651 H C 0.944 176.181 175.328 -0.153 0.000 1.079 651 H CA 1.316 57.269 56.048 -0.159 0.000 1.322 651 H CB -0.542 29.073 29.762 -0.245 0.000 1.388 651 H HN 0.533 nan 8.280 nan 0.000 0.538 652 H N 0.704 119.588 119.070 -0.309 0.000 2.307 652 H HA -0.063 3.517 4.556 -1.627 0.000 0.303 652 H C 2.500 177.811 175.328 -0.029 0.000 1.073 652 H CA 1.391 57.346 56.048 -0.154 0.000 1.338 652 H CB -0.217 29.423 29.762 -0.203 0.000 1.389 652 H HN 0.386 nan 8.280 nan 0.000 0.503 653 S N 0.508 116.266 115.700 0.097 0.000 2.356 653 S HA -0.130 3.363 4.470 -1.627 0.000 0.223 653 S C 2.421 177.094 174.600 0.123 0.000 1.032 653 S CA 1.211 59.470 58.200 0.097 0.000 1.005 653 S CB -0.307 62.941 63.200 0.079 0.000 0.867 653 S HN 0.475 nan 8.310 nan 0.000 0.449 654 A N 0.751 123.646 122.820 0.125 0.000 1.902 654 A HA -0.080 3.264 4.320 -1.627 0.000 0.217 654 A C 2.461 180.150 177.584 0.175 0.000 1.181 654 A CA 2.385 54.516 52.037 0.156 0.000 0.623 654 A CB -1.537 17.545 19.000 0.137 0.000 0.818 654 A HN 0.785 nan 8.150 nan 0.000 0.443 655 T N -2.424 112.218 114.554 0.147 0.000 2.857 655 T HA -0.093 3.281 4.350 -1.627 0.000 0.266 655 T C 1.762 176.595 174.700 0.220 0.000 1.048 655 T CA 1.275 63.485 62.100 0.182 0.000 1.139 655 T CB -0.335 68.609 68.868 0.128 0.000 0.874 655 T HN 0.574 nan 8.240 nan 0.000 0.455 656 E N 1.179 121.483 120.200 0.173 0.000 2.085 656 E HA -0.160 3.213 4.350 -1.627 0.000 0.194 656 E C 2.328 179.018 176.600 0.150 0.000 0.994 656 E CA 1.388 57.878 56.400 0.149 0.000 0.801 656 E CB -0.241 29.529 29.700 0.115 0.000 0.743 656 E HN 0.531 nan 8.360 nan 0.000 0.453 657 S N 0.117 115.915 115.700 0.165 0.000 2.368 657 S HA -0.149 3.345 4.470 -1.627 0.000 0.225 657 S C 1.490 176.212 174.600 0.203 0.000 1.030 657 S CA 1.097 59.396 58.200 0.165 0.000 0.999 657 S CB -0.424 62.877 63.200 0.169 0.000 0.844 657 S HN 0.376 nan 8.310 nan 0.000 0.459 658 F N 2.346 122.367 119.950 0.120 0.000 2.171 658 F HA -0.089 3.462 4.527 -1.627 0.000 0.300 658 F C 1.840 177.741 175.800 0.168 0.000 1.090 658 F CA 0.958 59.049 58.000 0.152 0.000 1.293 658 F CB -0.252 38.818 39.000 0.117 0.000 1.013 658 F HN 0.090 nan 8.300 nan 0.000 0.486 659 I N 0.774 121.422 120.570 0.129 0.000 2.163 659 I HA -0.321 2.872 4.170 -1.627 0.000 0.243 659 I C 2.451 178.544 176.117 -0.038 0.000 1.085 659 I CA 1.597 62.917 61.300 0.033 0.000 1.347 659 I CB -1.400 36.668 38.000 0.113 0.000 1.044 659 I HN 0.216 nan 8.210 nan 0.000 0.408 660 K N 0.050 120.460 120.400 0.017 0.000 2.063 660 K HA -0.281 3.063 4.320 -1.627 0.000 0.208 660 K C 2.346 178.940 176.600 -0.008 0.000 1.048 660 K CA 1.825 58.120 56.287 0.014 0.000 0.928 660 K CB -0.250 32.279 32.500 0.049 0.000 0.713 660 K HN 0.317 nan 8.250 nan 0.000 0.442 661 H N 0.354 119.352 119.070 -0.119 0.000 2.321 661 H HA -0.065 3.515 4.556 -1.626 0.000 0.300 661 H C 1.994 177.190 175.328 -0.221 0.000 1.087 661 H CA 2.344 58.297 56.048 -0.157 0.000 1.319 661 H CB -0.094 29.562 29.762 -0.175 0.000 1.379 661 H HN 0.147 nan 8.280 nan 0.000 0.501 662 M N 0.132 119.444 119.600 -0.481 0.000 2.082 662 M HA -0.204 3.300 4.480 -1.627 0.000 0.258 662 M C 2.199 178.451 176.300 -0.079 0.000 1.069 662 M CA 2.184 57.283 55.300 -0.335 0.000 1.102 662 M CB -0.207 32.242 32.600 -0.253 0.000 1.336 662 M HN 0.465 nan 8.290 nan 0.000 0.404 663 E N 0.040 120.187 120.200 -0.088 0.000 2.085 663 E HA -0.198 3.176 4.350 -1.627 0.000 0.194 663 E C 1.738 178.325 176.600 -0.022 0.000 0.994 663 E CA 1.205 57.587 56.400 -0.030 0.000 0.801 663 E CB -0.236 29.441 29.700 -0.039 0.000 0.743 663 E HN 0.507 nan 8.360 nan 0.000 0.453 664 N N 0.919 119.574 118.700 -0.075 0.000 2.084 664 N HA -0.163 3.601 4.740 -1.627 0.000 0.190 664 N C 1.673 177.122 175.510 -0.102 0.000 1.030 664 N CA 0.996 54.006 53.050 -0.067 0.000 0.849 664 N CB -0.221 38.240 38.487 -0.042 0.000 1.012 664 N HN 0.196 nan 8.380 nan 0.000 0.423 665 E N 0.366 120.429 120.200 -0.229 0.000 2.051 665 E HA -0.147 3.227 4.350 -1.627 0.000 0.192 665 E C 2.035 178.509 176.600 -0.211 0.000 0.991 665 E CA 0.834 57.068 56.400 -0.277 0.000 0.799 665 E CB -0.548 28.871 29.700 -0.468 0.000 0.748 665 E HN 0.479 nan 8.360 nan 0.000 0.449 666 Y N 1.437 121.649 120.300 -0.147 0.000 2.128 666 Y HA -0.241 3.332 4.550 -1.627 0.000 0.284 666 Y C 2.691 178.545 175.900 -0.076 0.000 1.154 666 Y CA 2.252 60.300 58.100 -0.087 0.000 1.149 666 Y CB -0.273 38.145 38.460 -0.070 0.000 0.976 666 Y HN 0.120 nan 8.280 nan 0.000 0.505 667 R N -0.350 120.187 120.500 0.062 0.000 2.148 667 R HA -0.069 3.295 4.340 -1.627 0.000 0.223 667 R C 2.048 178.334 176.300 -0.023 0.000 1.088 667 R CA 1.589 57.697 56.100 0.013 0.000 0.985 667 R CB -1.228 29.076 30.300 0.007 0.000 0.880 667 R HN 0.480 nan 8.270 nan 0.000 0.451 668 C N -1.909 117.367 119.300 -0.041 0.000 2.865 668 C HA 0.459 3.943 4.460 -1.627 0.000 0.280 668 C C 2.072 177.026 174.990 -0.061 0.000 1.255 668 C CA -0.434 58.560 59.018 -0.040 0.000 1.705 668 C CB -0.061 27.670 27.740 -0.015 0.000 2.080 668 C HN 0.563 nan 8.230 nan 0.000 0.591 669 R N -0.154 120.284 120.500 -0.104 0.000 2.556 669 R HA 0.309 3.673 4.340 -1.627 0.000 0.276 669 R C 1.549 177.756 176.300 -0.154 0.000 0.931 669 R CA 0.926 56.951 56.100 -0.125 0.000 1.061 669 R CB 0.557 30.759 30.300 -0.164 0.000 1.432 669 R HN 0.644 nan 8.270 nan 0.000 0.547 670 G N 0.033 108.726 108.800 -0.177 0.000 2.157 670 G HA2 -0.179 2.805 3.960 -1.627 0.000 0.248 670 G HA3 -0.179 2.805 3.960 -1.627 0.000 0.248 670 G C 0.146 174.820 174.900 -0.377 0.000 0.979 670 G CA 0.106 45.093 45.100 -0.188 0.000 0.650 670 G HN 0.789 nan 8.290 nan 0.000 0.529 671 G N -2.338 106.067 108.800 -0.658 0.000 2.320 671 G HA2 0.545 3.528 3.960 -1.627 0.000 0.297 671 G HA3 0.545 3.528 3.960 -1.627 0.000 0.297 671 G C -0.956 173.518 174.900 -0.710 0.000 1.344 671 G CA 0.413 44.808 45.100 -1.175 0.000 0.851 671 G HN 1.869 nan 8.290 nan 0.000 0.567 672 C N 2.115 121.130 119.300 -0.475 0.000 2.887 672 C HA 0.703 4.186 4.460 -1.627 0.000 0.379 672 C C -2.567 172.360 174.990 -0.104 0.000 1.064 672 C CA -1.208 57.688 59.018 -0.203 0.000 1.282 672 C CB 1.018 28.662 27.740 -0.160 0.000 1.749 672 C HN 0.693 nan 8.230 nan 0.000 0.489 673 P HA 0.424 nan 4.420 nan 0.000 0.271 673 P C -0.669 176.541 177.300 -0.149 0.000 1.220 673 P CA 0.532 63.256 63.100 -0.626 0.000 0.768 673 P CB 1.173 32.320 31.700 -0.922 0.000 0.848 674 A N 2.344 125.148 122.820 -0.026 0.000 2.488 674 A HA 0.401 3.745 4.320 -1.627 0.000 0.295 674 A C -1.161 176.494 177.584 0.119 0.000 1.045 674 A CA -0.541 51.577 52.037 0.136 0.000 0.703 674 A CB 1.224 20.446 19.000 0.370 0.000 1.271 674 A HN 0.446 nan 8.150 nan 0.000 0.400 675 D N 2.108 122.564 120.400 0.092 0.000 2.467 675 D HA 0.146 3.810 4.640 -1.627 0.000 0.220 675 D C 0.790 177.237 176.300 0.245 0.000 1.103 675 D CA -0.497 53.587 54.000 0.141 0.000 0.886 675 D CB 0.334 41.158 40.800 0.040 0.000 1.025 675 D HN 0.603 nan 8.370 nan 0.000 0.514 676 W N 3.986 125.336 121.300 0.082 0.000 2.325 676 W HA -0.252 3.432 4.660 -1.627 0.000 0.299 676 W C 1.612 178.181 176.519 0.083 0.000 1.215 676 W CA 1.087 58.471 57.345 0.064 0.000 1.244 676 W CB 0.090 29.565 29.460 0.025 0.000 1.140 676 W HN 0.299 nan 8.180 nan 0.000 0.523 677 V N -0.334 119.904 119.914 0.540 0.000 2.392 677 V HA -0.319 2.825 4.120 -1.627 0.000 0.249 677 V C 1.558 177.792 176.094 0.233 0.000 1.059 677 V CA 2.133 64.696 62.300 0.439 0.000 1.051 677 V CB -0.887 31.193 31.823 0.427 0.000 0.658 677 V HN 0.313 nan 8.190 nan 0.000 0.455 678 W N -1.451 119.855 121.300 0.011 0.000 2.630 678 W HA 0.214 3.897 4.660 -1.628 0.000 0.271 678 W C 2.191 178.623 176.519 -0.144 0.000 1.244 678 W CA 0.026 57.343 57.345 -0.046 0.000 1.353 678 W CB -0.120 29.335 29.460 -0.009 0.000 1.080 678 W HN 0.084 nan 8.180 nan 0.000 0.594 679 I N -0.176 120.387 120.570 -0.012 0.000 2.406 679 I HA -0.069 3.124 4.170 -1.627 0.000 0.249 679 I C 0.583 176.519 176.117 -0.303 0.000 1.122 679 I CA 0.775 61.938 61.300 -0.228 0.000 1.431 679 I CB -1.401 36.377 38.000 -0.370 0.000 1.087 679 I HN -0.416 nan 8.210 nan 0.000 0.424 680 V N 4.229 123.873 119.914 -0.450 0.000 2.485 680 V HA 0.056 3.200 4.120 -1.627 0.000 0.287 680 V C -1.884 174.035 176.094 -0.292 0.000 1.022 680 V CA -0.989 61.021 62.300 -0.484 0.000 1.067 680 V CB -0.109 31.162 31.823 -0.920 0.000 0.967 680 V HN 0.126 nan 8.190 nan 0.000 0.479 681 P HA 0.098 nan 4.420 nan 0.000 0.268 681 P C -1.893 175.277 177.300 -0.217 0.000 1.208 681 P CA -1.022 61.955 63.100 -0.204 0.000 0.777 681 P CB 0.023 31.604 31.700 -0.200 0.000 0.875 682 P HA 0.033 nan 4.420 nan 0.000 0.249 682 P C -0.031 177.154 177.300 -0.191 0.000 1.241 682 P CA 0.964 63.946 63.100 -0.196 0.000 0.781 682 P CB 0.028 31.610 31.700 -0.197 0.000 1.088 683 M N -4.420 115.027 119.600 -0.254 0.000 2.593 683 M HA 0.522 4.026 4.480 -1.627 0.000 0.290 683 M C -0.322 175.853 176.300 -0.207 0.000 1.244 683 M CA -0.614 54.550 55.300 -0.227 0.000 0.857 683 M CB 1.954 34.397 32.600 -0.262 0.000 1.738 683 M HN -0.366 nan 8.290 nan 0.000 0.461 684 S N 0.679 116.312 115.700 -0.111 0.000 3.521 684 S HA -0.187 3.307 4.470 -1.627 0.000 0.362 684 S C 1.116 175.678 174.600 -0.063 0.000 1.044 684 S CA 0.818 58.991 58.200 -0.044 0.000 1.091 684 S CB -2.008 61.237 63.200 0.075 0.000 0.908 684 S HN 1.194 nan 8.310 nan 0.000 0.473 685 G N 2.335 111.070 108.800 -0.108 0.000 2.631 685 G HA2 -0.356 2.627 3.960 -1.627 0.000 0.219 685 G HA3 -0.356 2.627 3.960 -1.627 0.000 0.219 685 G C 1.493 176.267 174.900 -0.209 0.000 1.214 685 G CA 1.638 46.685 45.100 -0.089 0.000 0.785 685 G HN 1.276 nan 8.290 nan 0.000 0.596 686 S N 0.723 116.026 115.700 -0.662 0.000 2.515 686 S HA 0.026 3.520 4.470 -1.627 0.000 0.231 686 S C 2.179 176.728 174.600 -0.084 0.000 0.987 686 S CA 0.988 58.658 58.200 -0.883 0.000 0.936 686 S CB -0.392 62.058 63.200 -1.249 0.000 0.766 686 S HN 0.786 nan 8.310 nan 0.000 0.528 687 I N 0.925 121.495 120.570 -0.000 0.000 3.684 687 I HA 0.220 3.414 4.170 -1.627 0.000 0.304 687 I C 0.466 176.720 176.117 0.228 0.000 1.278 687 I CA -0.153 61.231 61.300 0.141 0.000 1.272 687 I CB -0.679 37.400 38.000 0.132 0.000 1.029 687 I HN 0.222 nan 8.210 nan 0.000 0.458 688 T N -1.836 112.843 114.554 0.209 0.000 2.902 688 T HA 0.476 3.850 4.350 -1.627 0.000 0.283 688 T C -1.714 173.163 174.700 0.294 0.000 1.009 688 T CA -1.939 60.300 62.100 0.232 0.000 1.051 688 T CB 1.650 70.605 68.868 0.145 0.000 0.999 688 T HN -0.119 nan 8.240 nan 0.000 0.474 689 P HA -0.040 nan 4.420 nan 0.000 0.221 689 P C 1.837 179.343 177.300 0.342 0.000 1.150 689 P CA 0.723 64.020 63.100 0.329 0.000 0.800 689 P CB -0.398 31.437 31.700 0.226 0.000 0.787 690 V N -3.591 116.467 119.914 0.240 0.000 2.594 690 V HA -0.201 2.943 4.120 -1.627 0.000 0.253 690 V C 2.291 178.457 176.094 0.121 0.000 1.069 690 V CA 1.222 63.625 62.300 0.171 0.000 1.082 690 V CB -2.221 29.630 31.823 0.046 0.000 0.680 690 V HN -0.102 nan 8.190 nan 0.000 0.469 691 F N 1.767 121.693 119.950 -0.040 0.000 2.161 691 F HA -0.166 3.385 4.527 -1.627 0.000 0.300 691 F C 2.426 178.359 175.800 0.221 0.000 1.089 691 F CA 2.236 60.215 58.000 -0.035 0.000 1.282 691 F CB -0.244 38.628 39.000 -0.212 0.000 1.010 691 F HN 0.283 nan 8.300 nan 0.000 0.485 692 H N -1.113 118.263 119.070 0.510 0.000 2.539 692 H HA 0.113 3.693 4.556 -1.627 0.000 0.269 692 H C 0.246 175.812 175.328 0.396 0.000 0.980 692 H CA 0.148 56.461 56.048 0.442 0.000 1.152 692 H CB -0.076 29.935 29.762 0.414 0.000 1.407 692 H HN 0.242 nan 8.280 nan 0.000 0.564 693 Q N 2.078 122.152 119.800 0.457 0.000 2.340 693 Q HA 0.148 3.511 4.340 -1.627 0.000 0.259 693 Q C -0.565 175.670 176.000 0.391 0.000 0.964 693 Q CA -0.392 55.629 55.803 0.364 0.000 0.900 693 Q CB 0.718 29.639 28.738 0.305 0.000 1.228 693 Q HN 0.235 nan 8.270 nan 0.000 0.449 694 E N 3.462 123.840 120.200 0.297 0.000 2.398 694 E HA 0.233 3.607 4.350 -1.627 0.000 0.263 694 E C -0.482 176.258 176.600 0.234 0.000 1.046 694 E CA 0.373 56.910 56.400 0.228 0.000 0.908 694 E CB 0.769 30.581 29.700 0.187 0.000 0.963 694 E HN 0.599 nan 8.360 nan 0.000 0.431 695 M N 2.230 121.978 119.600 0.246 0.000 2.550 695 M HA 0.398 3.902 4.480 -1.627 0.000 0.292 695 M C -1.149 175.286 176.300 0.225 0.000 1.221 695 M CA -0.645 54.821 55.300 0.276 0.000 0.873 695 M CB 1.828 34.641 32.600 0.355 0.000 1.727 695 M HN 0.241 nan 8.290 nan 0.000 0.459 696 L N 1.692 123.069 121.223 0.257 0.000 2.322 696 L HA 0.531 3.895 4.340 -1.627 0.000 0.281 696 L C -0.557 176.442 176.870 0.215 0.000 1.014 696 L CA -0.445 54.551 54.840 0.261 0.000 0.815 696 L CB 1.747 44.020 42.059 0.357 0.000 1.247 696 L HN 0.706 nan 8.230 nan 0.000 0.421 697 N N 2.883 121.693 118.700 0.184 0.000 2.392 697 N HA 0.560 4.324 4.740 -1.627 0.000 0.283 697 N C -1.759 173.854 175.510 0.172 0.000 1.003 697 N CA -0.369 52.717 53.050 0.062 0.000 0.892 697 N CB 1.421 39.945 38.487 0.063 0.000 1.193 697 N HN 0.497 nan 8.380 nan 0.000 0.487 698 Y N 0.008 120.341 120.300 0.056 0.000 2.656 698 Y HA 0.469 4.043 4.550 -1.627 0.000 0.334 698 Y C -1.419 174.501 175.900 0.032 0.000 1.179 698 Y CA -1.349 56.781 58.100 0.050 0.000 1.050 698 Y CB 0.793 39.298 38.460 0.076 0.000 1.308 698 Y HN 0.199 nan 8.280 nan 0.000 0.456 699 R N 2.584 123.200 120.500 0.193 0.000 2.265 699 R HA 0.646 4.010 4.340 -1.627 0.000 0.328 699 R C -1.362 175.014 176.300 0.126 0.000 0.969 699 R CA -0.663 55.489 56.100 0.085 0.000 0.832 699 R CB 1.536 31.871 30.300 0.059 0.000 1.139 699 R HN 0.697 nan 8.270 nan 0.000 0.457 700 L N 0.979 122.247 121.223 0.074 0.000 2.322 700 L HA 0.528 3.892 4.340 -1.627 0.000 0.269 700 L C 0.477 177.367 176.870 0.033 0.000 1.012 700 L CA -0.814 54.073 54.840 0.079 0.000 0.815 700 L CB 2.135 44.241 42.059 0.078 0.000 1.295 700 L HN 0.474 nan 8.230 nan 0.000 0.438 701 T N 1.061 115.644 114.554 0.049 0.000 2.885 701 T HA 0.543 3.916 4.350 -1.627 0.000 0.285 701 T C -2.584 172.171 174.700 0.090 0.000 1.019 701 T CA -1.820 60.304 62.100 0.039 0.000 1.010 701 T CB 1.812 70.708 68.868 0.046 0.000 1.022 701 T HN 0.223 nan 8.240 nan 0.000 0.466 702 P HA 0.250 nan 4.420 nan 0.000 0.268 702 P C -1.182 176.043 177.300 -0.125 0.000 1.208 702 P CA -0.122 62.958 63.100 -0.034 0.000 0.777 702 P CB 0.472 32.148 31.700 -0.040 0.000 0.875 703 S N 0.304 115.877 115.700 -0.210 0.000 2.579 703 S HA 0.661 4.155 4.470 -1.627 0.000 0.272 703 S C -1.240 173.133 174.600 -0.378 0.000 1.141 703 S CA -0.836 57.224 58.200 -0.233 0.000 0.843 703 S CB 0.799 63.937 63.200 -0.103 0.000 1.122 703 S HN 0.131 nan 8.310 nan 0.000 0.468 704 F N 1.308 121.194 119.950 -0.107 0.000 2.408 704 F HA 0.590 4.140 4.527 -1.628 0.000 0.344 704 F C 0.893 176.578 175.800 -0.191 0.000 1.112 704 F CA -0.299 57.627 58.000 -0.122 0.000 1.096 704 F CB 1.297 40.205 39.000 -0.154 0.000 1.129 704 F HN 0.492 nan 8.300 nan 0.000 0.486 705 E N 2.221 122.429 120.200 0.013 0.000 2.336 705 E HA 0.275 3.649 4.350 -1.627 0.000 0.267 705 E C -1.251 175.262 176.600 -0.145 0.000 0.906 705 E CA -0.924 55.402 56.400 -0.122 0.000 0.781 705 E CB 2.145 31.829 29.700 -0.027 0.000 1.261 705 E HN 0.473 nan 8.360 nan 0.000 0.436 706 Y N 0.913 121.234 120.300 0.036 0.000 2.314 706 Y HA 0.129 3.702 4.550 -1.628 0.000 0.334 706 Y C 1.103 177.001 175.900 -0.004 0.000 1.266 706 Y CA -0.041 58.067 58.100 0.013 0.000 1.391 706 Y CB 0.831 39.288 38.460 -0.006 0.000 1.306 706 Y HN 0.300 nan 8.280 nan 0.000 0.558 707 Q N 0.712 120.602 119.800 0.149 0.000 2.501 707 Q HA 0.587 3.950 4.340 -1.627 0.000 0.288 707 Q C -3.066 172.907 176.000 -0.046 0.000 1.051 707 Q CA -2.532 53.293 55.803 0.036 0.000 0.788 707 Q CB 1.454 30.199 28.738 0.011 0.000 1.469 707 Q HN 0.297 nan 8.270 nan 0.000 0.416 708 P HA 0.051 nan 4.420 nan 0.000 0.266 708 P C -0.948 176.150 177.300 -0.336 0.000 1.195 708 P CA 0.099 63.088 63.100 -0.186 0.000 0.768 708 P CB 0.313 31.917 31.700 -0.161 0.000 0.838 709 D N 3.741 123.832 120.400 -0.516 0.000 2.455 709 D HA -0.012 3.652 4.640 -1.627 0.000 0.241 709 D C -1.299 174.394 176.300 -1.012 0.000 1.138 709 D CA -1.007 52.409 54.000 -0.973 0.000 0.877 709 D CB 0.346 40.222 40.800 -1.539 0.000 1.187 709 D HN 0.214 nan 8.370 nan 0.000 0.451 710 P HA -0.106 nan 4.420 nan 0.000 0.218 710 P C 1.354 178.193 177.300 -0.768 0.000 1.149 710 P CA 0.980 63.546 63.100 -0.891 0.000 0.817 710 P CB -0.091 30.817 31.700 -1.320 0.000 0.785 711 W N 0.571 121.406 121.300 -0.774 0.000 2.342 711 W HA -0.093 3.588 4.660 -1.632 0.000 0.297 711 W C 1.383 177.912 176.519 0.017 0.000 1.213 711 W CA 0.864 58.042 57.345 -0.279 0.000 1.251 711 W CB -2.316 27.127 29.460 -0.028 0.000 1.136 711 W HN -0.144 nan 8.180 nan 0.000 0.526 712 N N 0.253 118.875 118.700 -0.130 0.000 2.396 712 N HA -0.075 3.689 4.740 -1.627 0.000 0.180 712 N C 1.356 176.861 175.510 -0.009 0.000 1.028 712 N CA 1.992 55.032 53.050 -0.017 0.000 0.893 712 N CB -0.605 37.806 38.487 -0.126 0.000 0.967 712 N HN 0.325 nan 8.380 nan 0.000 0.440 713 T N -0.969 113.540 114.554 -0.075 0.000 3.046 713 T HA -0.030 3.344 4.350 -1.627 0.000 0.242 713 T C 0.497 175.212 174.700 0.025 0.000 1.018 713 T CA -0.091 61.983 62.100 -0.043 0.000 1.131 713 T CB -0.170 68.635 68.868 -0.104 0.000 0.904 713 T HN 0.235 nan 8.240 nan 0.000 0.459 714 H N 3.226 122.249 119.070 -0.079 0.000 3.034 714 H HA 0.215 3.797 4.556 -1.623 0.000 0.324 714 H C -0.257 175.030 175.328 -0.069 0.000 1.015 714 H CA -0.599 55.383 56.048 -0.110 0.000 1.429 714 H CB 0.208 29.872 29.762 -0.163 0.000 1.429 714 H HN 0.015 nan 8.280 nan 0.000 0.585 715 V N 4.452 124.032 119.914 -0.558 0.000 2.339 715 V HA 0.174 3.318 4.120 -1.627 0.000 0.261 715 V C 0.267 175.962 176.094 -0.665 0.000 1.058 715 V CA -1.123 60.935 62.300 -0.403 0.000 0.897 715 V CB -0.778 30.931 31.823 -0.190 0.000 1.052 715 V HN 0.618 nan 8.190 nan 0.000 0.480 716 W N 0.000 121.068 121.300 -0.387 0.000 2.388 716 W HA 0.000 3.680 4.660 -1.634 0.000 0.303 716 W CA 0.000 57.204 57.345 -0.235 0.000 1.226 716 W CB 0.000 29.441 29.460 -0.032 0.000 1.126 716 W HN 0.000 nan 8.180 nan 0.000 0.535