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 2hx3_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 0.000 176.553 176.300 0.421 0.000 0.893 299 R CA 0.000 56.298 56.100 0.330 0.000 0.921 299 R CB 0.000 30.560 30.300 0.434 0.000 0.687 300 F N 3.221 123.231 119.950 0.101 0.000 2.334 300 F HA 0.477 3.323 4.527 -2.802 0.000 0.365 300 F C -0.109 175.745 175.800 0.090 0.000 1.124 300 F CA -0.754 57.316 58.000 0.116 0.000 1.166 300 F CB 0.642 39.676 39.000 0.056 0.000 1.355 300 F HN -0.019 nan 8.300 nan 0.000 0.532 301 L N 4.053 125.396 121.223 0.200 0.000 2.375 301 L HA 0.420 3.079 4.340 -2.803 0.000 0.271 301 L C 0.159 177.089 176.870 0.101 0.000 1.107 301 L CA -0.546 54.333 54.840 0.065 0.000 0.806 301 L CB 0.981 42.957 42.059 -0.140 0.000 1.146 301 L HN 0.436 nan 8.230 nan 0.000 0.447 302 K N 2.069 122.509 120.400 0.066 0.000 2.207 302 K HA 0.657 3.295 4.320 -2.803 0.000 0.255 302 K C -1.165 175.443 176.600 0.014 0.000 0.941 302 K CA -0.762 55.551 56.287 0.043 0.000 0.825 302 K CB 2.602 35.114 32.500 0.020 0.000 1.119 302 K HN 0.411 nan 8.250 nan 0.000 0.430 303 V N -0.664 119.229 119.914 -0.035 0.000 2.540 303 V HA 0.557 2.996 4.120 -2.803 0.000 0.302 303 V C -0.704 175.322 176.094 -0.115 0.000 1.035 303 V CA -0.949 61.326 62.300 -0.040 0.000 0.873 303 V CB 1.524 33.329 31.823 -0.031 0.000 0.992 303 V HN 0.761 nan 8.190 nan 0.000 0.428 304 K N 3.484 123.822 120.400 -0.103 0.000 2.203 304 K HA 0.458 3.096 4.320 -2.803 0.000 0.251 304 K C -0.829 175.649 176.600 -0.205 0.000 0.944 304 K CA -0.704 55.432 56.287 -0.253 0.000 0.829 304 K CB 1.833 34.034 32.500 -0.498 0.000 1.125 304 K HN 0.892 nan 8.250 nan 0.000 0.430 305 N N 3.925 122.501 118.700 -0.206 0.000 2.437 305 N HA 0.096 3.155 4.740 -2.803 0.000 0.259 305 N C -0.323 175.125 175.510 -0.103 0.000 0.983 305 N CA -0.358 52.678 53.050 -0.024 0.000 0.937 305 N CB 0.480 38.976 38.487 0.015 0.000 1.122 305 N HN 0.674 nan 8.380 nan 0.000 0.499 306 W N 2.050 123.426 121.300 0.126 0.000 2.937 306 W HA 0.114 3.092 4.660 -2.803 0.000 0.245 306 W C 2.000 178.567 176.519 0.080 0.000 1.306 306 W CA -0.115 57.297 57.345 0.112 0.000 1.470 306 W CB 0.328 29.878 29.460 0.150 0.000 1.132 306 W HN 0.659 nan 8.180 nan 0.000 0.675 307 E N -0.201 120.121 120.200 0.204 0.000 2.251 307 E HA -0.095 2.574 4.350 -2.803 0.000 0.194 307 E C 1.781 178.393 176.600 0.019 0.000 0.964 307 E CA 1.588 58.010 56.400 0.036 0.000 0.868 307 E CB 0.140 29.788 29.700 -0.086 0.000 0.828 307 E HN 0.190 nan 8.360 nan 0.000 0.481 308 T N -2.757 111.807 114.554 0.017 0.000 3.044 308 T HA 0.135 2.803 4.350 -2.803 0.000 0.260 308 T C 0.425 175.093 174.700 -0.054 0.000 1.019 308 T CA 0.224 62.316 62.100 -0.014 0.000 0.921 308 T CB 0.361 69.225 68.868 -0.005 0.000 1.053 308 T HN 0.058 nan 8.240 nan 0.000 0.533 309 D N 0.274 120.615 120.400 -0.099 0.000 3.028 309 D HA -0.139 2.819 4.640 -2.803 0.000 0.211 309 D C 0.014 176.214 176.300 -0.166 0.000 1.136 309 D CA 0.585 54.482 54.000 -0.172 0.000 0.987 309 D CB -1.510 39.218 40.800 -0.120 0.000 1.128 309 D HN 0.419 nan 8.370 nan 0.000 0.406 310 V N 1.100 120.938 119.914 -0.127 0.000 2.655 310 V HA 0.140 2.579 4.120 -2.803 0.000 0.300 310 V C 0.824 176.821 176.094 -0.161 0.000 1.044 310 V CA 0.090 62.319 62.300 -0.118 0.000 1.095 310 V CB 1.742 33.513 31.823 -0.088 0.000 0.952 310 V HN -0.067 nan 8.190 nan 0.000 0.485 311 V N 6.691 126.515 119.914 -0.151 0.000 2.487 311 V HA 0.518 2.956 4.120 -2.803 0.000 0.298 311 V C -0.217 175.783 176.094 -0.158 0.000 1.028 311 V CA -0.520 61.682 62.300 -0.164 0.000 0.860 311 V CB 1.677 33.416 31.823 -0.139 0.000 0.991 311 V HN 0.624 nan 8.190 nan 0.000 0.427 312 L N 3.185 124.268 121.223 -0.234 0.000 2.333 312 L HA 0.724 3.383 4.340 -2.803 0.000 0.269 312 L C -0.003 176.800 176.870 -0.111 0.000 1.010 312 L CA -0.488 54.182 54.840 -0.283 0.000 0.818 312 L CB 2.363 43.911 42.059 -0.852 0.000 1.306 312 L HN 0.524 nan 8.230 nan 0.000 0.430 313 T N -0.068 114.550 114.554 0.106 0.000 2.797 313 T HA 0.250 2.918 4.350 -2.803 0.000 0.279 313 T C -0.853 174.075 174.700 0.381 0.000 0.991 313 T CA -0.460 61.765 62.100 0.209 0.000 0.979 313 T CB 1.579 70.558 68.868 0.184 0.000 0.943 313 T HN 0.427 nan 8.240 nan 0.000 0.444 314 D N 1.855 122.461 120.400 0.343 0.000 2.256 314 D HA 0.317 3.275 4.640 -2.803 0.000 0.240 314 D C 0.693 177.070 176.300 0.127 0.000 1.062 314 D CA -0.383 53.778 54.000 0.268 0.000 0.832 314 D CB 1.708 42.712 40.800 0.340 0.000 1.135 314 D HN 0.649 nan 8.370 nan 0.000 0.484 315 T N 0.781 115.277 114.554 -0.097 0.000 2.958 315 T HA -0.027 2.642 4.350 -2.803 0.000 0.256 315 T C 1.764 176.189 174.700 -0.457 0.000 0.983 315 T CA -0.242 61.619 62.100 -0.399 0.000 0.924 315 T CB 0.084 68.629 68.868 -0.539 0.000 1.136 315 T HN 0.229 nan 8.240 nan 0.000 0.506 316 L N 3.305 124.357 121.223 -0.285 0.000 2.191 316 L HA -0.084 2.574 4.340 -2.803 0.000 0.212 316 L C 2.531 179.157 176.870 -0.406 0.000 1.103 316 L CA 1.959 56.644 54.840 -0.260 0.000 0.769 316 L CB -0.981 41.001 42.059 -0.127 0.000 0.908 316 L HN 0.601 nan 8.230 nan 0.000 0.438 317 H N -1.087 117.567 119.070 -0.693 0.000 2.489 317 H HA -0.146 2.729 4.556 -2.803 0.000 0.293 317 H C 1.952 176.942 175.328 -0.563 0.000 1.066 317 H CA 1.469 56.798 56.048 -1.199 0.000 1.305 317 H CB -0.792 28.218 29.762 -1.254 0.000 1.386 317 H HN 0.445 nan 8.280 nan 0.000 0.551 318 L N 0.566 121.150 121.223 -1.065 0.000 2.450 318 L HA -0.102 2.557 4.340 -2.803 0.000 0.224 318 L C 1.770 178.425 176.870 -0.358 0.000 1.149 318 L CA 1.160 55.588 54.840 -0.686 0.000 0.816 318 L CB -0.147 41.523 42.059 -0.650 0.000 0.932 318 L HN 0.241 nan 8.230 nan 0.000 0.449 319 K N -0.874 119.344 120.400 -0.304 0.000 2.387 319 K HA 0.089 2.728 4.320 -2.803 0.000 0.198 319 K C 0.848 177.388 176.600 -0.100 0.000 1.022 319 K CA -0.169 56.018 56.287 -0.168 0.000 1.128 319 K CB 0.505 32.923 32.500 -0.137 0.000 0.853 319 K HN 0.014 nan 8.250 nan 0.000 0.523 320 S N 0.564 116.192 115.700 -0.119 0.000 2.558 320 S HA -0.039 2.749 4.470 -2.803 0.000 0.288 320 S C 1.071 175.668 174.600 -0.005 0.000 1.318 320 S CA 0.340 58.530 58.200 -0.017 0.000 1.056 320 S CB 0.895 64.089 63.200 -0.009 0.000 0.853 320 S HN 0.296 nan 8.310 nan 0.000 0.505 321 T N 4.100 118.669 114.554 0.025 0.000 3.028 321 T HA 0.334 3.003 4.350 -2.803 0.000 0.250 321 T C 0.458 175.173 174.700 0.025 0.000 0.979 321 T CA -0.096 62.015 62.100 0.017 0.000 1.004 321 T CB -0.235 68.644 68.868 0.018 0.000 1.120 321 T HN 0.543 nan 8.240 nan 0.000 0.482 322 L N 1.896 123.140 121.223 0.034 0.000 2.454 322 L HA 0.550 3.208 4.340 -2.803 0.000 0.256 322 L C 0.443 177.337 176.870 0.041 0.000 1.136 322 L CA -0.912 53.947 54.840 0.032 0.000 0.804 322 L CB 0.700 42.774 42.059 0.025 0.000 1.181 322 L HN 0.221 nan 8.230 nan 0.000 0.469 323 E N -0.623 119.598 120.200 0.036 0.000 2.312 323 E HA 0.135 2.803 4.350 -2.803 0.000 0.259 323 E C 0.223 176.850 176.600 0.046 0.000 1.122 323 E CA 0.089 56.514 56.400 0.040 0.000 0.922 323 E CB 1.190 30.910 29.700 0.034 0.000 1.109 323 E HN 0.728 nan 8.360 nan 0.000 0.442 324 T N -2.581 112.003 114.554 0.050 0.000 2.990 324 T HA 0.285 2.953 4.350 -2.803 0.000 0.250 324 T C 1.285 176.013 174.700 0.047 0.000 1.041 324 T CA 0.414 62.545 62.100 0.052 0.000 1.010 324 T CB 0.458 69.365 68.868 0.064 0.000 1.003 324 T HN 0.749 nan 8.240 nan 0.000 0.499 325 G N 0.568 109.394 108.800 0.044 0.000 2.279 325 G HA2 -0.236 2.042 3.960 -2.803 0.000 0.223 325 G HA3 -0.236 2.042 3.960 -2.803 0.000 0.223 325 G C 0.332 175.258 174.900 0.043 0.000 1.015 325 G CA -0.200 44.926 45.100 0.043 0.000 0.621 325 G HN 0.746 nan 8.290 nan 0.000 0.506 326 C N 1.352 120.678 119.300 0.043 0.000 2.403 326 C HA 0.919 3.697 4.460 -2.803 0.000 0.361 326 C C 0.974 175.984 174.990 0.034 0.000 1.274 326 C CA 0.572 59.613 59.018 0.038 0.000 2.433 326 C CB 1.004 28.765 27.740 0.034 0.000 2.323 326 C HN 1.124 nan 8.230 nan 0.000 0.614 327 T N -1.837 112.735 114.554 0.029 0.000 2.812 327 T HA 0.389 3.057 4.350 -2.803 0.000 0.294 327 T C 0.072 174.756 174.700 -0.027 0.000 1.159 327 T CA -0.493 61.618 62.100 0.018 0.000 1.008 327 T CB 1.138 70.043 68.868 0.061 0.000 1.289 327 T HN 0.533 nan 8.240 nan 0.000 0.514 328 E N -0.201 119.933 120.200 -0.111 0.000 2.409 328 E HA -0.001 2.668 4.350 -2.803 0.000 0.198 328 E C 1.323 177.741 176.600 -0.304 0.000 1.024 328 E CA 1.002 57.271 56.400 -0.219 0.000 0.861 328 E CB -0.233 29.285 29.700 -0.304 0.000 0.788 328 E HN 0.596 nan 8.360 nan 0.000 0.521 329 H N -0.955 118.121 119.070 0.010 0.000 2.654 329 H HA 0.401 3.275 4.556 -2.803 0.000 0.264 329 H C 0.223 175.556 175.328 0.008 0.000 0.954 329 H CA 0.179 56.232 56.048 0.008 0.000 1.199 329 H CB 1.091 30.858 29.762 0.009 0.000 1.446 329 H HN 0.117 nan 8.280 nan 0.000 0.516 330 I N 0.318 120.946 120.570 0.096 0.000 2.752 330 I HA 0.191 2.680 4.170 -2.803 0.000 0.295 330 I C -1.226 174.914 176.117 0.039 0.000 1.219 330 I CA -0.732 60.607 61.300 0.064 0.000 1.030 330 I CB 2.359 40.400 38.000 0.069 0.000 1.259 330 I HN 0.001 nan 8.210 nan 0.000 0.423 331 C N 7.616 126.933 119.300 0.029 0.000 2.303 331 C HA 0.581 3.359 4.460 -2.803 0.000 0.326 331 C C 0.576 175.586 174.990 0.033 0.000 1.285 331 C CA -0.456 58.576 59.018 0.025 0.000 1.675 331 C CB 0.531 28.277 27.740 0.010 0.000 2.289 331 C HN 0.843 nan 8.230 nan 0.000 0.512 332 M N 4.859 124.484 119.600 0.041 0.000 2.685 332 M HA 0.212 3.010 4.480 -2.803 0.000 0.355 332 M C 1.752 178.090 176.300 0.063 0.000 1.197 332 M CA -0.034 55.296 55.300 0.050 0.000 0.947 332 M CB 0.318 32.948 32.600 0.049 0.000 1.346 332 M HN 0.976 nan 8.290 nan 0.000 0.516 333 G N 1.131 109.968 108.800 0.061 0.000 2.499 333 G HA2 -0.214 2.064 3.960 -2.803 0.000 0.221 333 G HA3 -0.214 2.064 3.960 -2.803 0.000 0.221 333 G C 1.380 176.352 174.900 0.120 0.000 1.109 333 G CA 1.508 46.657 45.100 0.083 0.000 0.749 333 G HN 0.583 nan 8.290 nan 0.000 0.568 334 S N -0.419 115.346 115.700 0.108 0.000 2.557 334 S HA 0.385 3.173 4.470 -2.803 0.000 0.223 334 S C 0.573 175.253 174.600 0.134 0.000 0.969 334 S CA -0.652 57.630 58.200 0.136 0.000 0.927 334 S CB 0.164 63.426 63.200 0.103 0.000 0.806 334 S HN 0.025 nan 8.310 nan 0.000 0.489 335 I N 2.396 123.035 120.570 0.116 0.000 2.416 335 I HA 0.236 2.724 4.170 -2.803 0.000 0.288 335 I C 1.461 177.660 176.117 0.136 0.000 1.051 335 I CA -0.159 61.202 61.300 0.101 0.000 1.375 335 I CB 0.703 38.747 38.000 0.073 0.000 1.407 335 I HN 0.303 nan 8.210 nan 0.000 0.516 336 M N 6.685 126.369 119.600 0.140 0.000 2.117 336 M HA -0.067 2.731 4.480 -2.803 0.000 0.262 336 M C 0.327 176.679 176.300 0.087 0.000 1.065 336 M CA 2.079 57.483 55.300 0.175 0.000 1.114 336 M CB 0.128 32.806 32.600 0.132 0.000 1.361 336 M HN 0.477 nan 8.290 nan 0.000 0.408 337 L N 0.432 121.673 121.223 0.031 0.000 2.457 337 L HA 0.428 3.086 4.340 -2.803 0.000 0.252 337 L C -2.083 174.815 176.870 0.048 0.000 1.132 337 L CA -1.842 53.009 54.840 0.018 0.000 0.938 337 L CB 0.045 42.054 42.059 -0.084 0.000 1.246 337 L HN 0.058 nan 8.230 nan 0.000 0.476 351 K N 0.748 121.172 120.400 0.041 0.000 2.147 351 K HA -0.108 2.530 4.320 -2.803 0.000 0.205 351 K C 0.936 177.580 176.600 0.073 0.000 1.049 351 K CA 1.389 57.708 56.287 0.053 0.000 0.936 351 K CB 0.066 32.583 32.500 0.028 0.000 0.722 351 K HN 0.437 nan 8.250 nan 0.000 0.446 352 D N 0.726 121.160 120.400 0.057 0.000 2.194 352 D HA -0.093 2.865 4.640 -2.803 0.000 0.204 352 D C 1.857 178.203 176.300 0.075 0.000 0.964 352 D CA 1.000 55.040 54.000 0.067 0.000 0.846 352 D CB 0.044 40.869 40.800 0.042 0.000 0.962 352 D HN 0.248 nan 8.370 nan 0.000 0.490 353 Q N -0.287 119.548 119.800 0.059 0.000 2.096 353 Q HA -0.032 2.627 4.340 -2.803 0.000 0.197 353 Q C 1.974 178.008 176.000 0.057 0.000 0.964 353 Q CA 0.397 56.229 55.803 0.048 0.000 0.838 353 Q CB 0.039 28.798 28.738 0.034 0.000 0.906 353 Q HN 0.153 nan 8.270 nan 0.000 0.444 354 L N 0.118 121.387 121.223 0.077 0.000 2.005 354 L HA -0.124 2.535 4.340 -2.803 0.000 0.207 354 L C 2.034 178.954 176.870 0.084 0.000 1.072 354 L CA 1.628 56.524 54.840 0.092 0.000 0.744 354 L CB -0.797 41.333 42.059 0.118 0.000 0.895 354 L HN 0.134 nan 8.230 nan 0.000 0.433 355 F N 1.940 121.872 119.950 -0.029 0.000 2.091 355 F HA -0.129 2.716 4.527 -2.803 0.000 0.299 355 F C -0.534 175.251 175.800 -0.026 0.000 1.103 355 F CA 1.895 59.859 58.000 -0.061 0.000 1.228 355 F CB -1.740 37.226 39.000 -0.057 0.000 0.984 355 F HN 0.214 nan 8.300 nan 0.000 0.477 356 P HA -0.194 nan 4.420 nan 0.000 0.216 356 P C 2.158 179.351 177.300 -0.179 0.000 1.150 356 P CA 1.767 64.745 63.100 -0.204 0.000 0.837 356 P CB -0.244 31.434 31.700 -0.036 0.000 0.786 357 L N -0.186 120.986 121.223 -0.086 0.000 1.994 357 L HA -0.168 2.490 4.340 -2.803 0.000 0.208 357 L C 2.909 179.779 176.870 0.001 0.000 1.071 357 L CA 1.857 56.687 54.840 -0.015 0.000 0.745 357 L CB -1.500 40.574 42.059 0.025 0.000 0.892 357 L HN -0.056 nan 8.230 nan 0.000 0.431 358 A N 0.078 122.854 122.820 -0.072 0.000 1.908 358 A HA -0.291 2.347 4.320 -2.803 0.000 0.218 358 A C 2.405 179.945 177.584 -0.073 0.000 1.181 358 A CA 2.243 54.252 52.037 -0.047 0.000 0.627 358 A CB -0.552 18.221 19.000 -0.380 0.000 0.818 358 A HN 0.367 nan 8.150 nan 0.000 0.445 359 K N -0.296 119.883 120.400 -0.368 0.000 2.026 359 K HA -0.226 2.413 4.320 -2.803 0.000 0.208 359 K C 2.165 178.736 176.600 -0.049 0.000 1.048 359 K CA 1.712 57.819 56.287 -0.301 0.000 0.929 359 K CB -0.225 31.959 32.500 -0.526 0.000 0.713 359 K HN 0.640 nan 8.250 nan 0.000 0.439 360 E N -0.142 120.045 120.200 -0.021 0.000 2.058 360 E HA -0.244 2.425 4.350 -2.803 0.000 0.194 360 E C 1.943 178.616 176.600 0.121 0.000 0.997 360 E CA 1.427 57.859 56.400 0.053 0.000 0.801 360 E CB -0.264 29.466 29.700 0.051 0.000 0.746 360 E HN 0.366 nan 8.360 nan 0.000 0.450 361 F N 1.547 121.519 119.950 0.038 0.000 2.075 361 F HA -0.174 2.672 4.527 -2.802 0.000 0.297 361 F C 2.095 177.969 175.800 0.124 0.000 1.113 361 F CA 1.519 59.575 58.000 0.093 0.000 1.218 361 F CB -0.468 38.601 39.000 0.114 0.000 0.984 361 F HN -0.001 nan 8.300 nan 0.000 0.472 362 L N 0.004 121.204 121.223 -0.039 0.000 2.079 362 L HA -0.242 2.417 4.340 -2.803 0.000 0.210 362 L C 2.240 179.059 176.870 -0.086 0.000 1.081 362 L CA 1.497 56.310 54.840 -0.044 0.000 0.752 362 L CB -0.927 41.233 42.059 0.168 0.000 0.896 362 L HN 0.129 nan 8.230 nan 0.000 0.433 363 D N -0.076 120.327 120.400 0.005 0.000 2.097 363 D HA -0.227 2.731 4.640 -2.803 0.000 0.195 363 D C 2.257 178.571 176.300 0.023 0.000 0.989 363 D CA 1.646 55.708 54.000 0.104 0.000 0.827 363 D CB -0.262 40.732 40.800 0.323 0.000 0.966 363 D HN 0.554 nan 8.370 nan 0.000 0.456 364 Q N -0.417 119.342 119.800 -0.069 0.000 2.119 364 Q HA -0.216 2.442 4.340 -2.803 0.000 0.201 364 Q C 2.240 178.051 176.000 -0.315 0.000 0.972 364 Q CA 1.003 56.729 55.803 -0.128 0.000 0.847 364 Q CB -0.699 28.016 28.738 -0.039 0.000 0.903 364 Q HN 0.317 nan 8.270 nan 0.000 0.433 365 Y N 0.958 120.843 120.300 -0.692 0.000 2.070 365 Y HA -0.284 2.585 4.550 -2.802 0.000 0.280 365 Y C 1.732 177.192 175.900 -0.733 0.000 1.148 365 Y CA 1.595 59.045 58.100 -1.084 0.000 1.125 365 Y CB -0.791 36.933 38.460 -1.227 0.000 0.975 365 Y HN 0.107 nan 8.280 nan 0.000 0.492 366 Y N -0.465 119.354 120.300 -0.802 0.000 2.274 366 Y HA -0.208 2.660 4.550 -2.803 0.000 0.290 366 Y C 3.116 178.759 175.900 -0.428 0.000 1.145 366 Y CA 1.824 59.487 58.100 -0.729 0.000 1.203 366 Y CB -0.872 37.152 38.460 -0.728 0.000 0.984 366 Y HN 0.247 nan 8.280 nan 0.000 0.533 367 S N -0.476 115.149 115.700 -0.125 0.000 2.368 367 S HA -0.204 2.585 4.470 -2.803 0.000 0.225 367 S C 2.325 176.823 174.600 -0.170 0.000 1.030 367 S CA 1.581 59.745 58.200 -0.059 0.000 0.999 367 S CB -0.625 62.494 63.200 -0.135 0.000 0.844 367 S HN 0.597 nan 8.310 nan 0.000 0.459 368 S N 1.992 117.526 115.700 -0.277 0.000 2.423 368 S HA -0.023 2.765 4.470 -2.803 0.000 0.231 368 S C 1.741 176.207 174.600 -0.224 0.000 1.014 368 S CA 0.994 59.071 58.200 -0.205 0.000 0.965 368 S CB -0.950 62.144 63.200 -0.176 0.000 0.785 368 S HN 0.831 nan 8.310 nan 0.000 0.495 369 I N -2.283 118.054 120.570 -0.387 0.000 3.810 369 I HA 0.394 2.882 4.170 -2.803 0.000 0.322 369 I C 0.106 176.110 176.117 -0.189 0.000 1.288 369 I CA -0.376 60.730 61.300 -0.324 0.000 1.143 369 I CB -0.506 37.169 38.000 -0.542 0.000 1.012 369 I HN 0.036 nan 8.210 nan 0.000 0.423 370 K N 1.653 121.975 120.400 -0.131 0.000 3.192 370 K HA -0.152 2.486 4.320 -2.803 0.000 0.278 370 K C 0.154 176.749 176.600 -0.009 0.000 1.164 370 K CA 0.629 56.886 56.287 -0.049 0.000 0.816 370 K CB -1.381 31.095 32.500 -0.040 0.000 1.256 370 K HN 0.571 nan 8.250 nan 0.000 0.497 371 R N 0.359 120.860 120.500 0.003 0.000 2.698 371 R HA 0.144 2.802 4.340 -2.803 0.000 0.422 371 R C -0.518 175.868 176.300 0.143 0.000 1.073 371 R CA -0.458 55.688 56.100 0.077 0.000 1.054 371 R CB 0.275 30.638 30.300 0.104 0.000 1.373 371 R HN 0.097 nan 8.270 nan 0.000 0.593 372 F N 0.970 120.924 119.950 0.007 0.000 2.543 372 F HA 0.222 3.067 4.527 -2.803 0.000 0.375 372 F C 1.389 177.279 175.800 0.150 0.000 1.075 372 F CA 1.283 59.315 58.000 0.053 0.000 1.225 372 F CB 0.792 39.789 39.000 -0.004 0.000 1.099 372 F HN 0.488 nan 8.300 nan 0.000 0.561 373 G N 3.538 112.121 108.800 -0.362 0.000 2.166 373 G HA2 -0.301 1.978 3.960 -2.803 0.000 0.260 373 G HA3 -0.301 1.978 3.960 -2.803 0.000 0.260 373 G C 0.379 175.135 174.900 -0.239 0.000 0.986 373 G CA 0.496 45.310 45.100 -0.476 0.000 0.683 373 G HN 1.146 nan 8.290 nan 0.000 0.527 374 S N -1.068 114.563 115.700 -0.115 0.000 2.640 374 S HA 0.522 3.311 4.470 -2.803 0.000 0.262 374 S C 1.498 176.022 174.600 -0.127 0.000 1.232 374 S CA 0.531 58.685 58.200 -0.077 0.000 0.988 374 S CB 1.398 64.598 63.200 0.000 0.000 1.034 374 S HN 0.424 nan 8.310 nan 0.000 0.569 375 K N 0.101 120.451 120.400 -0.082 0.000 2.025 375 K HA -0.035 2.603 4.320 -2.803 0.000 0.207 375 K C 2.361 178.904 176.600 -0.095 0.000 1.049 375 K CA 1.118 57.352 56.287 -0.090 0.000 0.933 375 K CB -0.998 31.473 32.500 -0.049 0.000 0.714 375 K HN 0.708 nan 8.250 nan 0.000 0.438 376 A N 1.090 123.887 122.820 -0.039 0.000 1.903 376 A HA -0.286 2.352 4.320 -2.803 0.000 0.219 376 A C 2.066 179.520 177.584 -0.216 0.000 1.191 376 A CA 2.078 54.123 52.037 0.012 0.000 0.638 376 A CB -1.186 17.930 19.000 0.195 0.000 0.823 376 A HN 0.673 nan 8.150 nan 0.000 0.451 377 H N -1.185 117.475 119.070 -0.684 0.000 2.253 377 H HA -0.166 2.708 4.556 -2.803 0.000 0.296 377 H C 2.198 177.148 175.328 -0.630 0.000 1.074 377 H CA 1.700 56.974 56.048 -1.289 0.000 1.263 377 H CB -0.141 29.033 29.762 -0.979 0.000 1.363 377 H HN 0.350 nan 8.280 nan 0.000 0.489 378 M N 0.982 120.295 119.600 -0.478 0.000 2.108 378 M HA -0.191 2.607 4.480 -2.803 0.000 0.257 378 M C 1.774 177.952 176.300 -0.204 0.000 1.071 378 M CA 1.320 56.386 55.300 -0.389 0.000 1.093 378 M CB -0.947 31.469 32.600 -0.307 0.000 1.345 378 M HN 0.381 nan 8.290 nan 0.000 0.403 379 D N -0.011 120.300 120.400 -0.149 0.000 2.088 379 D HA -0.183 2.775 4.640 -2.803 0.000 0.191 379 D C 2.026 178.310 176.300 -0.026 0.000 0.992 379 D CA 1.699 55.658 54.000 -0.067 0.000 0.831 379 D CB -0.404 40.376 40.800 -0.033 0.000 0.973 379 D HN 0.283 nan 8.370 nan 0.000 0.447 380 R N 0.374 120.869 120.500 -0.008 0.000 2.091 380 R HA -0.137 2.521 4.340 -2.803 0.000 0.238 380 R C 2.168 178.515 176.300 0.079 0.000 1.136 380 R CA 0.966 57.116 56.100 0.084 0.000 0.959 380 R CB -0.838 29.582 30.300 0.200 0.000 0.856 380 R HN 0.130 nan 8.270 nan 0.000 0.437 381 L N 0.958 122.195 121.223 0.024 0.000 2.012 381 L HA -0.147 2.512 4.340 -2.803 0.000 0.210 381 L C 2.236 179.165 176.870 0.099 0.000 1.073 381 L CA 2.349 57.229 54.840 0.067 0.000 0.748 381 L CB -0.836 41.198 42.059 -0.041 0.000 0.891 381 L HN 0.383 nan 8.230 nan 0.000 0.431 382 E N -0.223 119.987 120.200 0.017 0.000 2.031 382 E HA -0.277 2.392 4.350 -2.803 0.000 0.193 382 E C 2.182 178.783 176.600 0.002 0.000 0.994 382 E CA 1.749 58.144 56.400 -0.009 0.000 0.800 382 E CB -0.324 29.352 29.700 -0.039 0.000 0.752 382 E HN 0.582 nan 8.360 nan 0.000 0.447 383 E N -0.398 119.818 120.200 0.025 0.000 2.097 383 E HA -0.192 2.477 4.350 -2.803 0.000 0.196 383 E C 1.979 178.613 176.600 0.057 0.000 1.000 383 E CA 1.744 58.169 56.400 0.041 0.000 0.804 383 E CB 0.000 29.739 29.700 0.065 0.000 0.740 383 E HN 0.231 nan 8.360 nan 0.000 0.454 384 V N 2.078 122.042 119.914 0.082 0.000 2.358 384 V HA -0.254 2.185 4.120 -2.803 0.000 0.246 384 V C 2.521 178.636 176.094 0.035 0.000 1.047 384 V CA 1.852 64.188 62.300 0.059 0.000 1.035 384 V CB -0.891 30.939 31.823 0.010 0.000 0.658 384 V HN 0.432 nan 8.190 nan 0.000 0.452 385 N N 0.864 119.604 118.700 0.066 0.000 2.061 385 N HA -0.237 2.821 4.740 -2.803 0.000 0.193 385 N C 1.882 177.273 175.510 -0.198 0.000 1.030 385 N CA 1.985 54.904 53.050 -0.218 0.000 0.856 385 N CB -0.113 38.133 38.487 -0.402 0.000 1.023 385 N HN 0.513 nan 8.380 nan 0.000 0.424 386 K N 0.599 120.936 120.400 -0.105 0.000 2.026 386 K HA -0.164 2.475 4.320 -2.803 0.000 0.208 386 K C 2.044 178.624 176.600 -0.032 0.000 1.048 386 K CA 1.315 57.558 56.287 -0.073 0.000 0.929 386 K CB -0.240 32.236 32.500 -0.040 0.000 0.713 386 K HN 0.359 nan 8.250 nan 0.000 0.439 387 E N 1.226 121.432 120.200 0.009 0.000 2.085 387 E HA -0.219 2.450 4.350 -2.803 0.000 0.194 387 E C 1.962 178.595 176.600 0.054 0.000 0.994 387 E CA 1.248 57.679 56.400 0.052 0.000 0.801 387 E CB -0.054 29.712 29.700 0.111 0.000 0.743 387 E HN 0.246 nan 8.360 nan 0.000 0.453 388 I N 0.911 121.502 120.570 0.034 0.000 2.142 388 I HA -0.245 2.244 4.170 -2.803 0.000 0.240 388 I C 2.722 178.844 176.117 0.008 0.000 1.078 388 I CA 1.054 62.380 61.300 0.043 0.000 1.343 388 I CB -0.412 37.608 38.000 0.034 0.000 1.046 388 I HN 0.174 nan 8.210 nan 0.000 0.405 389 E N 0.658 120.829 120.200 -0.047 0.000 2.086 389 E HA -0.255 2.414 4.350 -2.803 0.000 0.200 389 E C 2.221 178.808 176.600 -0.021 0.000 1.012 389 E CA 1.952 58.318 56.400 -0.056 0.000 0.812 389 E CB -0.207 29.435 29.700 -0.096 0.000 0.743 389 E HN 0.374 nan 8.360 nan 0.000 0.453 390 S N -0.747 114.947 115.700 -0.009 0.000 2.311 390 S HA -0.095 2.693 4.470 -2.803 0.000 0.209 390 S C 2.078 176.691 174.600 0.022 0.000 1.029 390 S CA 2.410 60.613 58.200 0.006 0.000 0.968 390 S CB -0.593 62.613 63.200 0.010 0.000 0.946 390 S HN 0.465 nan 8.310 nan 0.000 0.450 391 T N 0.046 114.623 114.554 0.038 0.000 3.035 391 T HA 0.063 2.731 4.350 -2.803 0.000 0.268 391 T C 1.145 175.877 174.700 0.053 0.000 1.109 391 T CA 1.317 63.447 62.100 0.050 0.000 1.119 391 T CB -0.609 68.299 68.868 0.067 0.000 0.900 391 T HN 1.380 nan 8.240 nan 0.000 0.503 392 S N -1.003 114.729 115.700 0.053 0.000 3.593 392 S HA -0.159 2.629 4.470 -2.803 0.000 0.301 392 S C 0.213 174.864 174.600 0.086 0.000 1.209 392 S CA 1.109 59.342 58.200 0.055 0.000 0.878 392 S CB -2.768 60.455 63.200 0.037 0.000 1.000 392 S HN 1.496 nan 8.310 nan 0.000 0.578 393 T N -0.676 113.956 114.554 0.130 0.000 2.632 393 T HA 0.543 3.211 4.350 -2.803 0.000 0.290 393 T C -1.370 173.525 174.700 0.325 0.000 1.899 393 T CA 0.023 62.250 62.100 0.211 0.000 0.946 393 T CB 0.456 69.388 68.868 0.106 0.000 2.024 393 T HN 1.751 nan 8.240 nan 0.000 0.471 394 Y N -0.692 119.628 120.300 0.033 0.000 2.764 394 Y HA 0.849 3.719 4.550 -2.801 0.000 0.331 394 Y C -1.643 174.284 175.900 0.044 0.000 1.280 394 Y CA -1.323 56.807 58.100 0.050 0.000 1.065 394 Y CB 0.992 39.500 38.460 0.079 0.000 1.319 394 Y HN 0.536 nan 8.280 nan 0.000 0.453 395 Q N 1.974 121.775 119.800 0.001 0.000 2.356 395 Q HA 0.488 3.146 4.340 -2.803 0.000 0.270 395 Q C -1.138 174.836 176.000 -0.042 0.000 1.058 395 Q CA -0.801 54.947 55.803 -0.091 0.000 0.802 395 Q CB 3.185 31.932 28.738 0.016 0.000 1.303 395 Q HN 0.734 nan 8.270 nan 0.000 0.444 396 L N 1.616 122.782 121.223 -0.096 0.000 2.418 396 L HA 0.309 2.967 4.340 -2.803 0.000 0.265 396 L C 0.726 177.612 176.870 0.027 0.000 1.143 396 L CA -0.608 54.233 54.840 0.001 0.000 0.809 396 L CB 0.334 42.370 42.059 -0.038 0.000 1.124 396 L HN 0.190 nan 8.230 nan 0.000 0.456 397 K N 1.291 121.718 120.400 0.045 0.000 2.202 397 K HA 0.056 2.695 4.320 -2.803 0.000 0.264 397 K C 0.508 177.093 176.600 -0.026 0.000 1.010 397 K CA -0.346 55.953 56.287 0.020 0.000 0.940 397 K CB 0.769 33.284 32.500 0.025 0.000 0.983 397 K HN 0.458 nan 8.250 nan 0.000 0.475 398 D N 0.855 121.240 120.400 -0.025 0.000 2.149 398 D HA -0.179 2.779 4.640 -2.803 0.000 0.194 398 D C 1.633 177.901 176.300 -0.054 0.000 1.001 398 D CA 2.183 56.157 54.000 -0.044 0.000 0.849 398 D CB -0.261 40.520 40.800 -0.032 0.000 0.939 398 D HN 0.739 nan 8.370 nan 0.000 0.449 399 T N -0.928 113.592 114.554 -0.056 0.000 2.759 399 T HA -0.179 2.490 4.350 -2.803 0.000 0.269 399 T C 1.779 176.375 174.700 -0.173 0.000 1.042 399 T CA 1.322 63.380 62.100 -0.069 0.000 1.140 399 T CB -0.353 68.495 68.868 -0.034 0.000 0.864 399 T HN 0.263 nan 8.240 nan 0.000 0.455 400 E N 0.637 120.686 120.200 -0.251 0.000 2.158 400 E HA 0.097 2.765 4.350 -2.803 0.000 0.191 400 E C 2.059 178.693 176.600 0.056 0.000 0.982 400 E CA 0.557 56.849 56.400 -0.180 0.000 0.823 400 E CB -0.237 29.446 29.700 -0.028 0.000 0.766 400 E HN 0.297 nan 8.360 nan 0.000 0.468 401 L N 1.153 122.349 121.223 -0.044 0.000 2.017 401 L HA -0.151 2.508 4.340 -2.803 0.000 0.208 401 L C 2.023 178.843 176.870 -0.083 0.000 1.073 401 L CA 1.610 56.380 54.840 -0.117 0.000 0.745 401 L CB -0.212 41.748 42.059 -0.165 0.000 0.894 401 L HN 0.108 nan 8.230 nan 0.000 0.432 402 I N -1.746 118.804 120.570 -0.034 0.000 2.315 402 I HA -0.320 2.169 4.170 -2.803 0.000 0.248 402 I C 2.349 178.534 176.117 0.114 0.000 1.117 402 I CA 1.506 62.807 61.300 0.001 0.000 1.404 402 I CB -0.416 37.585 38.000 0.001 0.000 1.071 402 I HN 0.366 nan 8.210 nan 0.000 0.419 403 Y N 1.540 121.876 120.300 0.061 0.000 2.263 403 Y HA -0.087 2.782 4.550 -2.803 0.000 0.292 403 Y C 2.353 178.410 175.900 0.262 0.000 1.130 403 Y CA 1.461 59.675 58.100 0.190 0.000 1.179 403 Y CB -0.638 37.892 38.460 0.115 0.000 0.998 403 Y HN 0.049 nan 8.280 nan 0.000 0.532 404 G N 0.058 108.980 108.800 0.203 0.000 2.404 404 G HA2 -0.248 2.030 3.960 -2.803 0.000 0.215 404 G HA3 -0.248 2.030 3.960 -2.803 0.000 0.215 404 G C 1.813 176.652 174.900 -0.100 0.000 1.174 404 G CA 0.950 46.076 45.100 0.044 0.000 0.780 404 G HN 0.589 nan 8.290 nan 0.000 0.537 405 A N 0.913 123.673 122.820 -0.100 0.000 1.877 405 A HA -0.011 2.627 4.320 -2.803 0.000 0.216 405 A C 2.302 179.901 177.584 0.026 0.000 1.186 405 A CA 1.973 53.948 52.037 -0.103 0.000 0.620 405 A CB -0.391 18.564 19.000 -0.075 0.000 0.822 405 A HN 0.360 nan 8.150 nan 0.000 0.443 406 K N -1.400 119.062 120.400 0.104 0.000 2.103 406 K HA -0.185 2.453 4.320 -2.803 0.000 0.207 406 K C 1.929 178.581 176.600 0.086 0.000 1.048 406 K CA 1.783 58.209 56.287 0.231 0.000 0.930 406 K CB -0.303 32.371 32.500 0.290 0.000 0.716 406 K HN 0.647 nan 8.250 nan 0.000 0.444 407 H N -0.192 118.785 119.070 -0.155 0.000 2.470 407 H HA 0.067 2.941 4.556 -2.803 0.000 0.289 407 H C 1.868 177.050 175.328 -0.243 0.000 1.033 407 H CA 1.075 56.928 56.048 -0.325 0.000 1.331 407 H CB -0.025 29.432 29.762 -0.510 0.000 1.414 407 H HN 0.241 nan 8.280 nan 0.000 0.545 408 A N 0.357 123.069 122.820 -0.180 0.000 1.933 408 A HA -0.198 2.441 4.320 -2.803 0.000 0.218 408 A C 2.033 179.586 177.584 -0.052 0.000 1.175 408 A CA 1.438 53.258 52.037 -0.360 0.000 0.628 408 A CB -0.880 17.516 19.000 -1.007 0.000 0.814 408 A HN 0.596 nan 8.150 nan 0.000 0.444 409 W N 0.869 122.138 121.300 -0.051 0.000 2.379 409 W HA -0.078 2.902 4.660 -2.799 0.000 0.307 409 W C 2.301 178.761 176.519 -0.098 0.000 1.200 409 W CA 1.371 58.749 57.345 0.056 0.000 1.297 409 W CB -0.729 28.749 29.460 0.031 0.000 1.140 409 W HN 0.351 nan 8.180 nan 0.000 0.507 410 R N 0.323 120.700 120.500 -0.206 0.000 2.117 410 R HA -0.200 2.459 4.340 -2.803 0.000 0.243 410 R C 1.403 177.501 176.300 -0.336 0.000 1.143 410 R CA 1.860 57.603 56.100 -0.596 0.000 0.968 410 R CB -0.470 29.079 30.300 -1.251 0.000 0.863 410 R HN 0.116 nan 8.270 nan 0.000 0.444 411 N N -0.019 118.559 118.700 -0.205 0.000 2.336 411 N HA 0.038 3.096 4.740 -2.803 0.000 0.189 411 N C -0.436 175.032 175.510 -0.071 0.000 1.113 411 N CA 0.515 53.481 53.050 -0.140 0.000 0.858 411 N CB 0.679 39.094 38.487 -0.119 0.000 0.970 411 N HN 0.133 nan 8.380 nan 0.000 0.471 412 A N 1.182 124.013 122.820 0.018 0.000 2.545 412 A HA 0.156 2.794 4.320 -2.803 0.000 0.297 412 A C 1.435 179.011 177.584 -0.013 0.000 1.340 412 A CA -0.183 51.872 52.037 0.029 0.000 1.016 412 A CB -0.282 18.789 19.000 0.118 0.000 1.122 412 A HN 0.277 nan 8.150 nan 0.000 0.537 413 S N 2.602 118.256 115.700 -0.077 0.000 2.465 413 S HA -0.170 2.619 4.470 -2.803 0.000 0.241 413 S C 1.432 175.993 174.600 -0.065 0.000 1.000 413 S CA 1.212 59.368 58.200 -0.073 0.000 0.964 413 S CB -0.213 62.910 63.200 -0.129 0.000 0.763 413 S HN 0.759 nan 8.310 nan 0.000 0.512 414 R N -0.454 119.974 120.500 -0.120 0.000 2.317 414 R HA 0.273 2.931 4.340 -2.803 0.000 0.208 414 R C 0.107 176.412 176.300 0.008 0.000 0.914 414 R CA -0.016 56.024 56.100 -0.101 0.000 1.060 414 R CB -0.041 29.994 30.300 -0.442 0.000 1.015 414 R HN 0.432 nan 8.270 nan 0.000 0.498 415 C N 0.583 119.881 119.300 -0.004 0.000 2.285 415 C HA 0.231 3.010 4.460 -2.803 0.000 0.335 415 C C 1.849 176.816 174.990 -0.039 0.000 1.267 415 C CA -0.653 58.387 59.018 0.038 0.000 1.762 415 C CB 0.673 28.496 27.740 0.139 0.000 2.365 415 C HN 0.267 nan 8.230 nan 0.000 0.527 416 V N 5.877 125.724 119.914 -0.112 0.000 3.461 416 V HA 0.221 2.659 4.120 -2.803 0.000 0.267 416 V C 1.682 177.833 176.094 0.096 0.000 1.186 416 V CA 1.952 64.101 62.300 -0.252 0.000 1.154 416 V CB -0.123 31.561 31.823 -0.232 0.000 0.802 416 V HN 1.071 nan 8.190 nan 0.000 0.474 417 G N -0.602 108.275 108.800 0.128 0.000 3.609 417 G HA2 0.112 2.391 3.960 -2.803 0.000 0.280 417 G HA3 0.112 2.391 3.960 -2.803 0.000 0.280 417 G C 1.106 176.068 174.900 0.104 0.000 1.155 417 G CA -0.388 44.800 45.100 0.146 0.000 0.876 417 G HN 0.415 nan 8.290 nan 0.000 0.535 418 R N -0.200 120.289 120.500 -0.018 0.000 2.316 418 R HA 0.173 2.831 4.340 -2.803 0.000 0.202 418 R C 1.977 177.762 176.300 -0.858 0.000 1.029 418 R CA 0.057 55.857 56.100 -0.500 0.000 1.018 418 R CB -0.074 30.010 30.300 -0.361 0.000 0.888 418 R HN 0.442 nan 8.270 nan 0.000 0.471 419 I N 1.040 121.212 120.570 -0.664 0.000 2.700 419 I HA -0.245 2.243 4.170 -2.803 0.000 0.261 419 I C 1.146 177.114 176.117 -0.248 0.000 1.219 419 I CA 1.237 62.300 61.300 -0.395 0.000 1.463 419 I CB 0.180 38.148 38.000 -0.053 0.000 1.092 419 I HN 0.207 nan 8.210 nan 0.000 0.452 420 Q N 0.417 120.022 119.800 -0.325 0.000 2.360 420 Q HA -0.095 2.564 4.340 -2.803 0.000 0.202 420 Q C 1.613 177.132 176.000 -0.802 0.000 0.915 420 Q CA 0.342 55.954 55.803 -0.320 0.000 0.943 420 Q CB -0.215 28.519 28.738 -0.006 0.000 1.064 420 Q HN 0.774 nan 8.270 nan 0.000 0.511 421 W N 1.429 121.966 121.300 -1.272 0.000 2.305 421 W HA -0.249 2.729 4.660 -2.804 0.000 0.308 421 W C 1.341 177.480 176.519 -0.633 0.000 1.226 421 W CA 1.707 58.163 57.345 -1.482 0.000 1.253 421 W CB -1.323 27.461 29.460 -1.127 0.000 1.146 421 W HN 0.182 nan 8.180 nan 0.000 0.507 422 S N 0.712 115.455 115.700 -1.595 0.000 2.561 422 S HA -0.019 2.769 4.470 -2.803 0.000 0.225 422 S C 1.418 175.691 174.600 -0.545 0.000 0.977 422 S CA 0.773 58.177 58.200 -1.327 0.000 0.926 422 S CB -0.455 61.814 63.200 -1.552 0.000 0.769 422 S HN 0.374 nan 8.310 nan 0.000 0.533 423 K N 0.675 120.866 120.400 -0.349 0.000 2.417 423 K HA 0.284 2.922 4.320 -2.803 0.000 0.196 423 K C -0.132 176.487 176.600 0.032 0.000 1.023 423 K CA -0.341 55.878 56.287 -0.113 0.000 1.122 423 K CB -0.098 32.381 32.500 -0.034 0.000 0.850 423 K HN 0.305 nan 8.250 nan 0.000 0.521 424 L N 2.219 123.499 121.223 0.096 0.000 2.513 424 L HA -0.030 2.629 4.340 -2.803 0.000 0.272 424 L C -0.055 176.804 176.870 -0.019 0.000 1.187 424 L CA 0.385 55.321 54.840 0.160 0.000 0.895 424 L CB 0.394 42.629 42.059 0.293 0.000 1.147 424 L HN 0.029 nan 8.230 nan 0.000 0.483 425 Q N 3.933 123.677 119.800 -0.094 0.000 2.294 425 Q HA 0.428 3.086 4.340 -2.803 0.000 0.257 425 Q C -1.383 174.293 176.000 -0.540 0.000 0.955 425 Q CA -0.240 55.355 55.803 -0.346 0.000 0.936 425 Q CB 1.082 29.568 28.738 -0.420 0.000 1.188 425 Q HN 0.534 nan 8.270 nan 0.000 0.420 426 V N 5.860 125.463 119.914 -0.518 0.000 2.394 426 V HA 0.428 2.867 4.120 -2.803 0.000 0.282 426 V C -0.692 175.047 176.094 -0.592 0.000 1.031 426 V CA -0.531 61.504 62.300 -0.442 0.000 0.881 426 V CB 0.576 32.254 31.823 -0.242 0.000 0.982 426 V HN 0.651 nan 8.190 nan 0.000 0.451 427 F N 2.563 122.383 119.950 -0.216 0.000 2.388 427 F HA 0.372 3.221 4.527 -2.796 0.000 0.358 427 F C 0.414 176.048 175.800 -0.275 0.000 1.122 427 F CA -1.176 56.694 58.000 -0.217 0.000 1.056 427 F CB 1.161 40.043 39.000 -0.196 0.000 1.155 427 F HN 0.433 nan 8.300 nan 0.000 0.461 428 D N 3.310 123.675 120.400 -0.058 0.000 2.374 428 D HA 0.347 3.306 4.640 -2.803 0.000 0.240 428 D C 0.220 176.350 176.300 -0.283 0.000 1.229 428 D CA 0.152 54.043 54.000 -0.182 0.000 0.895 428 D CB 1.013 41.748 40.800 -0.109 0.000 1.046 428 D HN 0.600 nan 8.370 nan 0.000 0.498 429 A N 4.584 127.036 122.820 -0.612 0.000 2.610 429 A HA 0.157 2.795 4.320 -2.803 0.000 0.286 429 A C 1.674 178.924 177.584 -0.556 0.000 1.306 429 A CA -0.385 51.019 52.037 -1.056 0.000 0.942 429 A CB -0.007 17.817 19.000 -1.960 0.000 1.112 429 A HN 0.528 nan 8.150 nan 0.000 0.527 430 R N 0.575 120.891 120.500 -0.308 0.000 2.237 430 R HA -0.094 2.565 4.340 -2.803 0.000 0.219 430 R C 0.722 176.973 176.300 -0.082 0.000 1.080 430 R CA 1.255 57.255 56.100 -0.166 0.000 0.995 430 R CB 0.028 30.281 30.300 -0.078 0.000 0.875 430 R HN 0.676 nan 8.270 nan 0.000 0.462 431 D N -0.613 119.765 120.400 -0.037 0.000 2.328 431 D HA -0.058 2.901 4.640 -2.803 0.000 0.226 431 D C 0.313 176.679 176.300 0.109 0.000 1.066 431 D CA -0.232 53.800 54.000 0.054 0.000 0.861 431 D CB -0.547 40.306 40.800 0.088 0.000 0.912 431 D HN -0.009 nan 8.370 nan 0.000 0.521 432 C N 1.177 120.523 119.300 0.076 0.000 2.652 432 C HA 0.451 3.230 4.460 -2.803 0.000 0.412 432 C C 1.822 176.948 174.990 0.226 0.000 1.294 432 C CA 0.750 59.882 59.018 0.191 0.000 2.127 432 C CB 0.132 27.993 27.740 0.201 0.000 2.691 432 C HN 0.565 nan 8.230 nan 0.000 0.615 433 T N 0.035 114.763 114.554 0.290 0.000 3.009 433 T HA 0.276 2.944 4.350 -2.803 0.000 0.267 433 T C 0.250 175.115 174.700 0.276 0.000 0.942 433 T CA 0.597 62.888 62.100 0.317 0.000 0.883 433 T CB -0.142 68.840 68.868 0.190 0.000 1.192 433 T HN 0.927 nan 8.240 nan 0.000 0.524 434 T N -2.005 112.704 114.554 0.258 0.000 2.841 434 T HA 0.797 3.465 4.350 -2.803 0.000 0.296 434 T C 1.375 176.181 174.700 0.176 0.000 1.166 434 T CA -0.189 62.026 62.100 0.192 0.000 1.007 434 T CB 1.339 70.318 68.868 0.184 0.000 1.253 434 T HN 0.080 nan 8.240 nan 0.000 0.511 435 A N 0.063 122.972 122.820 0.149 0.000 1.933 435 A HA -0.037 2.601 4.320 -2.803 0.000 0.218 435 A C 1.962 179.534 177.584 -0.021 0.000 1.175 435 A CA 1.892 53.992 52.037 0.105 0.000 0.628 435 A CB -1.455 17.661 19.000 0.193 0.000 0.814 435 A HN 0.990 nan 8.150 nan 0.000 0.444 436 H N -0.806 118.316 119.070 0.087 0.000 2.389 436 H HA 0.015 5.347 4.556 1.295 0.000 0.299 436 H C 2.361 177.688 175.328 -0.002 0.000 1.081 436 H CA 1.472 57.504 56.048 -0.026 0.000 1.345 436 H CB -0.274 29.556 29.762 0.114 0.000 1.393 436 H HN 0.483 nan 8.280 nan 0.000 0.520 437 G N -0.102 108.812 108.800 0.190 0.000 2.408 437 G HA2 -0.236 2.042 3.960 -2.803 0.000 0.217 437 G HA3 -0.236 2.042 3.960 -2.803 0.000 0.217 437 G C 1.582 176.627 174.900 0.242 0.000 1.150 437 G CA 0.866 46.084 45.100 0.198 0.000 0.776 437 G HN 0.292 nan 8.290 nan 0.000 0.542 438 M N -0.587 119.085 119.600 0.120 0.000 2.132 438 M HA 0.117 2.916 4.480 -2.803 0.000 0.263 438 M C 2.266 178.582 176.300 0.026 0.000 1.065 438 M CA 0.978 56.283 55.300 0.007 0.000 1.122 438 M CB -0.319 32.082 32.600 -0.331 0.000 1.365 438 M HN 0.284 nan 8.290 nan 0.000 0.411 439 F N 1.427 121.178 119.950 -0.331 0.000 2.134 439 F HA -0.276 2.646 4.527 -2.676 0.000 0.299 439 F C 2.091 177.768 175.800 -0.204 0.000 1.097 439 F CA 1.927 59.651 58.000 -0.460 0.000 1.264 439 F CB -0.262 38.034 39.000 -1.172 0.000 1.001 439 F HN 0.165 nan 8.300 nan 0.000 0.479 440 N N -0.314 118.252 118.700 -0.222 0.000 2.058 440 N HA -0.264 2.794 4.740 -2.803 0.000 0.191 440 N C 1.850 177.215 175.510 -0.242 0.000 1.037 440 N CA 2.179 55.068 53.050 -0.269 0.000 0.848 440 N CB -0.851 37.547 38.487 -0.149 0.000 1.021 440 N HN 0.479 nan 8.380 nan 0.000 0.422 441 Y N 0.419 120.671 120.300 -0.080 0.000 2.165 441 Y HA -0.070 2.793 4.550 -2.812 0.000 0.286 441 Y C 2.219 178.077 175.900 -0.070 0.000 1.155 441 Y CA 1.156 59.228 58.100 -0.046 0.000 1.164 441 Y CB -0.083 38.462 38.460 0.141 0.000 0.978 441 Y HN 0.142 nan 8.280 nan 0.000 0.513 442 I N -1.705 118.932 120.570 0.112 0.000 2.315 442 I HA -0.334 2.154 4.170 -2.803 0.000 0.248 442 I C 2.271 178.306 176.117 -0.135 0.000 1.117 442 I CA 0.748 62.051 61.300 0.005 0.000 1.404 442 I CB -0.452 37.532 38.000 -0.027 0.000 1.071 442 I HN 0.328 nan 8.210 nan 0.000 0.419 443 C N 0.880 119.978 119.300 -0.336 0.000 2.432 443 C HA -0.142 2.637 4.460 -2.803 0.000 0.277 443 C C 2.621 177.500 174.990 -0.184 0.000 1.249 443 C CA 0.912 59.724 59.018 -0.343 0.000 1.725 443 C CB -1.378 26.029 27.740 -0.554 0.000 2.028 443 C HN 0.551 nan 8.230 nan 0.000 0.477 444 N N -0.044 118.536 118.700 -0.200 0.000 2.104 444 N HA -0.153 2.905 4.740 -2.803 0.000 0.190 444 N C 1.419 176.839 175.510 -0.150 0.000 1.024 444 N CA 1.560 54.489 53.050 -0.201 0.000 0.853 444 N CB -0.872 37.428 38.487 -0.311 0.000 1.008 444 N HN 0.764 nan 8.380 nan 0.000 0.424 445 H N 0.344 119.274 119.070 -0.233 0.000 2.290 445 H HA -0.039 2.836 4.556 -2.803 0.000 0.298 445 H C 1.850 177.201 175.328 0.038 0.000 1.087 445 H CA 1.758 57.742 56.048 -0.107 0.000 1.291 445 H CB 0.028 29.774 29.762 -0.027 0.000 1.369 445 H HN -0.089 nan 8.280 nan 0.000 0.492 446 V N 1.018 121.070 119.914 0.231 0.000 2.282 446 V HA -0.297 2.141 4.120 -2.803 0.000 0.249 446 V C 2.508 178.668 176.094 0.110 0.000 1.057 446 V CA 2.363 64.750 62.300 0.146 0.000 1.032 446 V CB -0.580 31.250 31.823 0.011 0.000 0.645 446 V HN 0.438 nan 8.190 nan 0.000 0.447 447 K N -1.099 119.336 120.400 0.058 0.000 2.057 447 K HA -0.224 2.414 4.320 -2.803 0.000 0.206 447 K C 2.268 178.902 176.600 0.056 0.000 1.050 447 K CA 1.785 58.094 56.287 0.036 0.000 0.935 447 K CB -0.333 32.168 32.500 0.002 0.000 0.715 447 K HN 0.520 nan 8.250 nan 0.000 0.439 448 Y N 0.783 121.084 120.300 0.001 0.000 2.145 448 Y HA -0.204 2.663 4.550 -2.805 0.000 0.286 448 Y C 1.981 177.934 175.900 0.088 0.000 1.145 448 Y CA 1.802 59.929 58.100 0.045 0.000 1.148 448 Y CB -0.464 38.037 38.460 0.068 0.000 0.981 448 Y HN 0.149 nan 8.280 nan 0.000 0.507 449 A N -0.855 122.048 122.820 0.138 0.000 1.898 449 A HA -0.141 2.497 4.320 -2.803 0.000 0.216 449 A C 2.213 179.824 177.584 0.045 0.000 1.181 449 A CA 2.132 54.233 52.037 0.107 0.000 0.620 449 A CB -1.286 17.878 19.000 0.274 0.000 0.819 449 A HN 0.509 nan 8.150 nan 0.000 0.442 450 T N -0.042 114.546 114.554 0.057 0.000 2.708 450 T HA -0.133 2.536 4.350 -2.803 0.000 0.266 450 T C 1.118 175.811 174.700 -0.012 0.000 1.037 450 T CA 1.353 63.481 62.100 0.047 0.000 1.146 450 T CB -0.450 68.448 68.868 0.049 0.000 0.865 450 T HN 0.670 nan 8.240 nan 0.000 0.435 451 N N 1.310 119.971 118.700 -0.065 0.000 2.707 451 N HA -0.240 2.819 4.740 -2.803 0.000 0.253 451 N C -0.375 175.099 175.510 -0.059 0.000 0.998 451 N CA 0.744 53.734 53.050 -0.101 0.000 0.751 451 N CB -1.597 36.784 38.487 -0.177 0.000 0.920 451 N HN 0.587 nan 8.380 nan 0.000 0.539 452 K N -2.289 118.089 120.400 -0.036 0.000 3.016 452 K HA -0.226 2.412 4.320 -2.803 0.000 0.262 452 K C 1.053 177.633 176.600 -0.034 0.000 1.043 452 K CA 0.983 57.252 56.287 -0.030 0.000 0.761 452 K CB -1.782 30.699 32.500 -0.033 0.000 1.230 452 K HN 0.971 nan 8.250 nan 0.000 0.485 453 G N 0.514 109.299 108.800 -0.024 0.000 2.238 453 G HA2 -0.324 1.955 3.960 -2.803 0.000 0.217 453 G HA3 -0.324 1.955 3.960 -2.803 0.000 0.217 453 G C -0.106 174.775 174.900 -0.032 0.000 0.996 453 G CA 0.142 45.227 45.100 -0.025 0.000 0.632 453 G HN 0.489 nan 8.290 nan 0.000 0.503 454 N N 1.481 120.151 118.700 -0.051 0.000 3.229 454 N HA 0.445 3.503 4.740 -2.803 0.000 0.275 454 N C 0.701 176.174 175.510 -0.062 0.000 1.225 454 N CA -0.537 52.466 53.050 -0.079 0.000 1.119 454 N CB -0.186 38.252 38.487 -0.082 0.000 1.392 454 N HN 0.362 nan 8.380 nan 0.000 0.520 455 L N 1.861 123.076 121.223 -0.014 0.000 2.543 455 L HA 0.080 2.739 4.340 -2.803 0.000 0.285 455 L C 0.591 177.564 176.870 0.172 0.000 1.236 455 L CA 0.475 55.380 54.840 0.109 0.000 0.871 455 L CB 0.136 42.361 42.059 0.278 0.000 1.121 455 L HN 0.348 nan 8.230 nan 0.000 0.501 456 R N 1.471 122.072 120.500 0.167 0.000 2.561 456 R HA 0.310 2.968 4.340 -2.803 0.000 0.297 456 R C -0.408 176.047 176.300 0.259 0.000 0.969 456 R CA -0.584 55.638 56.100 0.204 0.000 0.879 456 R CB 2.147 32.426 30.300 -0.035 0.000 1.178 456 R HN 0.787 nan 8.270 nan 0.000 0.445 457 S N 1.497 117.363 115.700 0.277 0.000 2.562 457 S HA 0.611 3.399 4.470 -2.803 0.000 0.281 457 S C -0.016 174.645 174.600 0.101 0.000 1.333 457 S CA -0.458 57.803 58.200 0.102 0.000 1.052 457 S CB 1.444 64.646 63.200 0.003 0.000 0.884 457 S HN 0.722 nan 8.310 nan 0.000 0.506 458 A N 2.428 125.266 122.820 0.030 0.000 2.610 458 A HA 0.811 3.449 4.320 -2.803 0.000 0.291 458 A C -1.189 176.413 177.584 0.030 0.000 1.086 458 A CA -0.855 51.146 52.037 -0.060 0.000 0.677 458 A CB 1.221 20.153 19.000 -0.113 0.000 1.278 458 A HN 1.281 nan 8.150 nan 0.000 0.414 459 I N 0.356 120.934 120.570 0.013 0.000 2.692 459 I HA 0.617 3.106 4.170 -2.803 0.000 0.293 459 I C -1.207 174.994 176.117 0.140 0.000 1.200 459 I CA -0.066 61.355 61.300 0.203 0.000 1.036 459 I CB 2.375 40.450 38.000 0.125 0.000 1.258 459 I HN 0.602 nan 8.210 nan 0.000 0.421 460 T N 7.940 122.615 114.554 0.203 0.000 2.786 460 T HA 0.564 3.232 4.350 -2.803 0.000 0.283 460 T C -0.332 174.146 174.700 -0.370 0.000 0.992 460 T CA -0.227 61.842 62.100 -0.052 0.000 0.954 460 T CB 0.911 69.772 68.868 -0.010 0.000 0.934 460 T HN 0.306 nan 8.240 nan 0.000 0.440 461 I N 4.310 124.577 120.570 -0.505 0.000 2.330 461 I HA 0.372 2.861 4.170 -2.803 0.000 0.286 461 I C -0.328 175.403 176.117 -0.644 0.000 1.025 461 I CA -0.653 60.343 61.300 -0.508 0.000 1.197 461 I CB 0.450 38.142 38.000 -0.513 0.000 1.358 461 I HN 0.465 nan 8.210 nan 0.000 0.467 462 F N 6.709 126.527 119.950 -0.220 0.000 2.390 462 F HA 0.358 3.211 4.527 -2.790 0.000 0.307 462 F C -1.790 173.852 175.800 -0.263 0.000 1.227 462 F CA -2.203 55.574 58.000 -0.370 0.000 1.179 462 F CB -0.362 38.395 39.000 -0.405 0.000 1.280 462 F HN 0.237 nan 8.300 nan 0.000 0.548 463 P HA -0.023 nan 4.420 nan 0.000 0.264 463 P C -0.905 176.471 177.300 0.126 0.000 1.183 463 P CA -0.040 62.999 63.100 -0.101 0.000 0.763 463 P CB 0.184 31.759 31.700 -0.208 0.000 0.807 464 Q N 3.189 123.041 119.800 0.087 0.000 2.584 464 Q HA 0.081 2.739 4.340 -2.803 0.000 0.235 464 Q C 0.183 176.135 176.000 -0.081 0.000 1.079 464 Q CA -0.390 55.252 55.803 -0.269 0.000 0.977 464 Q CB 0.638 28.932 28.738 -0.740 0.000 1.293 464 Q HN 0.339 nan 8.270 nan 0.000 0.553 465 R N 0.016 120.426 120.500 -0.151 0.000 2.594 465 R HA 0.083 2.741 4.340 -2.803 0.000 0.272 465 R C 0.193 176.467 176.300 -0.043 0.000 1.074 465 R CA 0.806 56.883 56.100 -0.039 0.000 1.105 465 R CB 0.661 30.925 30.300 -0.060 0.000 1.008 465 R HN 0.968 nan 8.270 nan 0.000 0.472 466 T N -1.135 113.421 114.554 0.004 0.000 3.518 466 T HA 0.006 2.674 4.350 -2.803 0.000 0.211 466 T C 0.920 175.593 174.700 -0.044 0.000 0.940 466 T CA 0.233 62.334 62.100 0.001 0.000 1.307 466 T CB -0.236 68.674 68.868 0.070 0.000 1.392 466 T HN 0.724 nan 8.240 nan 0.000 0.382 467 D N 1.014 121.348 120.400 -0.111 0.000 2.369 467 D HA 0.255 3.213 4.640 -2.803 0.000 0.211 467 D C 1.630 177.843 176.300 -0.144 0.000 1.077 467 D CA 0.764 54.670 54.000 -0.157 0.000 0.842 467 D CB -0.068 40.565 40.800 -0.277 0.000 0.947 467 D HN 0.898 nan 8.370 nan 0.000 0.509 468 G N 1.409 110.145 108.800 -0.107 0.000 2.205 468 G HA2 -0.342 1.937 3.960 -2.803 0.000 0.261 468 G HA3 -0.342 1.937 3.960 -2.803 0.000 0.261 468 G C 1.032 175.891 174.900 -0.068 0.000 0.980 468 G CA 0.501 45.561 45.100 -0.066 0.000 0.632 468 G HN 0.459 nan 8.290 nan 0.000 0.533 469 K N -0.330 119.978 120.400 -0.154 0.000 2.358 469 K HA 0.231 2.869 4.320 -2.803 0.000 0.200 469 K C 0.430 177.073 176.600 0.072 0.000 1.030 469 K CA 0.058 56.292 56.287 -0.089 0.000 1.097 469 K CB 0.418 32.828 32.500 -0.149 0.000 0.862 469 K HN 0.634 nan 8.250 nan 0.000 0.534 470 H N 0.763 119.818 119.070 -0.026 0.000 2.591 470 H HA 0.186 3.062 4.556 -2.801 0.000 0.241 470 H C -1.044 174.228 175.328 -0.092 0.000 1.292 470 H CA -0.800 55.204 56.048 -0.073 0.000 1.022 470 H CB 0.519 30.261 29.762 -0.033 0.000 1.875 470 H HN -0.038 nan 8.280 nan 0.000 0.570 471 D N 0.810 121.226 120.400 0.026 0.000 2.210 471 D HA 0.132 3.090 4.640 -2.803 0.000 0.249 471 D C -0.123 176.152 176.300 -0.041 0.000 1.078 471 D CA -0.157 53.873 54.000 0.050 0.000 0.875 471 D CB 1.076 41.912 40.800 0.060 0.000 1.175 471 D HN 0.140 nan 8.370 nan 0.000 0.440 472 F N 1.904 121.887 119.950 0.055 0.000 2.394 472 F HA 0.435 3.272 4.527 -2.816 0.000 0.340 472 F C 0.981 176.805 175.800 0.039 0.000 1.105 472 F CA -0.299 57.711 58.000 0.017 0.000 1.124 472 F CB 0.892 39.897 39.000 0.008 0.000 1.145 472 F HN -0.170 nan 8.300 nan 0.000 0.505 473 R N 1.881 122.498 120.500 0.195 0.000 2.584 473 R HA 0.438 3.097 4.340 -2.803 0.000 0.276 473 R C -1.735 174.720 176.300 0.259 0.000 1.046 473 R CA -0.887 55.336 56.100 0.205 0.000 0.906 473 R CB 1.996 32.409 30.300 0.187 0.000 1.215 473 R HN 0.382 nan 8.270 nan 0.000 0.449 474 V N 3.597 123.628 119.914 0.194 0.000 2.348 474 V HA 0.127 2.565 4.120 -2.803 0.000 0.270 474 V C 0.420 176.687 176.094 0.288 0.000 1.037 474 V CA -0.332 62.083 62.300 0.192 0.000 0.872 474 V CB 0.992 32.862 31.823 0.078 0.000 1.002 474 V HN 0.727 nan 8.190 nan 0.000 0.464 475 W N 2.677 124.029 121.300 0.086 0.000 2.425 475 W HA -0.008 2.987 4.660 -2.775 0.000 0.277 475 W C 1.114 177.662 176.519 0.049 0.000 1.231 475 W CA -0.218 57.261 57.345 0.222 0.000 1.248 475 W CB -0.702 29.035 29.460 0.462 0.000 1.117 475 W HN 0.524 nan 8.180 nan 0.000 0.568 476 N N -0.182 118.558 118.700 0.066 0.000 2.415 476 N HA 0.005 3.064 4.740 -2.803 0.000 0.248 476 N C 1.387 176.710 175.510 -0.312 0.000 1.271 476 N CA 0.941 53.699 53.050 -0.488 0.000 0.913 476 N CB 0.649 39.001 38.487 -0.226 0.000 1.129 476 N HN -0.108 nan 8.380 nan 0.000 0.444 477 S N 0.091 115.575 115.700 -0.360 0.000 2.439 477 S HA 0.035 2.823 4.470 -2.803 0.000 0.224 477 S C 0.264 174.756 174.600 -0.180 0.000 1.029 477 S CA 0.455 58.542 58.200 -0.189 0.000 0.946 477 S CB 0.120 63.254 63.200 -0.111 0.000 0.797 477 S HN 0.626 nan 8.310 nan 0.000 0.504 478 Q N -0.443 119.234 119.800 -0.204 0.000 2.389 478 Q HA 0.518 3.177 4.340 -2.803 0.000 0.277 478 Q C 0.198 176.058 176.000 -0.234 0.000 1.082 478 Q CA -0.504 55.176 55.803 -0.205 0.000 0.810 478 Q CB 2.123 30.784 28.738 -0.128 0.000 1.374 478 Q HN 0.108 nan 8.270 nan 0.000 0.422 479 L N 0.851 121.932 121.223 -0.236 0.000 2.079 479 L HA -0.063 2.595 4.340 -2.803 0.000 0.210 479 L C 0.511 177.230 176.870 -0.252 0.000 1.081 479 L CA 1.429 56.143 54.840 -0.210 0.000 0.752 479 L CB -0.081 41.847 42.059 -0.218 0.000 0.896 479 L HN 0.513 nan 8.230 nan 0.000 0.433 480 I N -0.224 120.116 120.570 -0.385 0.000 2.410 480 I HA 0.342 2.830 4.170 -2.803 0.000 0.286 480 I C -0.327 175.166 176.117 -1.040 0.000 1.009 480 I CA -0.299 60.618 61.300 -0.638 0.000 1.111 480 I CB 1.435 39.015 38.000 -0.700 0.000 1.262 480 I HN 0.067 nan 8.210 nan 0.000 0.443 481 R N 4.310 124.341 120.500 -0.782 0.000 2.764 481 R HA 0.518 3.176 4.340 -2.803 0.000 0.270 481 R C -1.636 174.405 176.300 -0.431 0.000 1.014 481 R CA -1.051 54.666 56.100 -0.638 0.000 0.904 481 R CB 2.433 32.600 30.300 -0.221 0.000 1.236 481 R HN 0.375 nan 8.270 nan 0.000 0.466 482 Y N 0.160 120.467 120.300 0.012 0.000 2.352 482 Y HA 0.472 3.340 4.550 -2.803 0.000 0.326 482 Y C 0.776 176.735 175.900 0.098 0.000 1.166 482 Y CA -0.888 57.282 58.100 0.116 0.000 1.182 482 Y CB 1.609 40.237 38.460 0.280 0.000 1.216 482 Y HN 0.619 nan 8.280 nan 0.000 0.474 483 A N 1.560 124.529 122.820 0.250 0.000 2.386 483 A HA 0.584 3.222 4.320 -2.803 0.000 0.248 483 A C 0.343 177.792 177.584 -0.225 0.000 1.082 483 A CA 0.235 52.251 52.037 -0.035 0.000 0.789 483 A CB -0.139 18.846 19.000 -0.026 0.000 1.025 483 A HN 0.889 nan 8.150 nan 0.000 0.490 484 G N 0.473 109.033 108.800 -0.401 0.000 2.683 484 G HA2 0.583 2.861 3.960 -2.803 0.000 0.299 484 G HA3 0.583 2.861 3.960 -2.803 0.000 0.299 484 G C -1.300 173.399 174.900 -0.336 0.000 1.432 484 G CA -0.301 44.628 45.100 -0.285 0.000 0.978 484 G HN 0.549 nan 8.290 nan 0.000 0.513 485 Y N 0.509 120.832 120.300 0.038 0.000 2.409 485 Y HA 0.520 3.387 4.550 -2.805 0.000 0.343 485 Y C 0.407 176.306 175.900 -0.001 0.000 0.973 485 Y CA -1.351 56.763 58.100 0.023 0.000 1.064 485 Y CB 2.151 40.621 38.460 0.016 0.000 1.207 485 Y HN 0.269 nan 8.280 nan 0.000 0.452 486 K N 3.473 123.964 120.400 0.151 0.000 2.284 486 K HA 0.244 2.882 4.320 -2.803 0.000 0.287 486 K C -0.443 176.194 176.600 0.060 0.000 1.081 486 K CA -0.331 56.003 56.287 0.078 0.000 0.910 486 K CB 0.662 33.193 32.500 0.051 0.000 1.088 486 K HN 0.701 nan 8.250 nan 0.000 0.478 487 Q N 2.513 122.337 119.800 0.039 0.000 2.249 487 Q HA 0.114 2.773 4.340 -2.803 0.000 0.226 487 Q C -1.630 174.371 176.000 0.003 0.000 0.983 487 Q CA -2.004 53.806 55.803 0.011 0.000 0.930 487 Q CB 0.487 29.225 28.738 -0.001 0.000 1.193 487 Q HN 0.278 nan 8.270 nan 0.000 0.508 488 P HA -0.222 nan 4.420 nan 0.000 0.216 488 P C 0.665 177.962 177.300 -0.005 0.000 1.153 488 P CA 1.361 64.456 63.100 -0.008 0.000 0.858 488 P CB 0.130 31.821 31.700 -0.015 0.000 0.789 489 D N -1.215 119.182 120.400 -0.005 0.000 2.315 489 D HA -0.148 2.810 4.640 -2.803 0.000 0.211 489 D C 1.629 177.930 176.300 0.001 0.000 0.977 489 D CA 1.776 55.774 54.000 -0.003 0.000 0.894 489 D CB -0.819 39.979 40.800 -0.004 0.000 0.910 489 D HN 0.229 nan 8.370 nan 0.000 0.490 490 G N -0.621 108.181 108.800 0.004 0.000 2.253 490 G HA2 -0.321 1.957 3.960 -2.803 0.000 0.251 490 G HA3 -0.321 1.957 3.960 -2.803 0.000 0.251 490 G C 0.573 175.479 174.900 0.010 0.000 0.998 490 G CA 1.022 46.126 45.100 0.008 0.000 0.621 490 G HN 0.792 nan 8.290 nan 0.000 0.524 491 S N -0.488 115.216 115.700 0.008 0.000 2.626 491 S HA 0.639 3.427 4.470 -2.803 0.000 0.257 491 S C 0.078 174.684 174.600 0.011 0.000 1.288 491 S CA 0.882 59.086 58.200 0.007 0.000 0.980 491 S CB 1.585 64.788 63.200 0.004 0.000 0.975 491 S HN 0.730 nan 8.310 nan 0.000 0.577 492 T N 1.422 115.978 114.554 0.003 0.000 2.841 492 T HA 0.488 3.156 4.350 -2.803 0.000 0.285 492 T C -0.886 173.809 174.700 -0.008 0.000 0.991 492 T CA -0.518 61.585 62.100 0.006 0.000 0.966 492 T CB 1.054 69.916 68.868 -0.009 0.000 0.962 492 T HN 0.631 nan 8.240 nan 0.000 0.438 493 L N 4.026 125.275 121.223 0.044 0.000 2.292 493 L HA 0.740 3.398 4.340 -2.803 0.000 0.284 493 L C 0.759 177.663 176.870 0.056 0.000 1.065 493 L CA 1.236 56.109 54.840 0.056 0.000 0.806 493 L CB -0.124 42.004 42.059 0.115 0.000 1.175 493 L HN 0.954 nan 8.230 nan 0.000 0.431 494 G N 3.870 112.622 108.800 -0.081 0.000 2.498 494 G HA2 -0.253 2.026 3.960 -2.803 0.000 0.245 494 G HA3 -0.253 2.026 3.960 -2.803 0.000 0.245 494 G C -0.559 174.055 174.900 -0.477 0.000 1.204 494 G CA 0.076 45.081 45.100 -0.157 0.000 0.933 494 G HN 0.891 nan 8.290 nan 0.000 0.574 495 D N 1.851 122.130 120.400 -0.201 0.000 2.365 495 D HA 0.464 3.422 4.640 -2.803 0.000 0.237 495 D C -0.975 175.285 176.300 -0.067 0.000 1.190 495 D CA -1.611 52.296 54.000 -0.154 0.000 0.867 495 D CB 1.238 42.264 40.800 0.378 0.000 1.050 495 D HN -0.014 nan 8.370 nan 0.000 0.491 496 P HA -0.121 nan 4.420 nan 0.000 0.218 496 P C 0.987 178.306 177.300 0.033 0.000 1.148 496 P CA 0.966 64.047 63.100 -0.031 0.000 0.822 496 P CB 0.262 31.941 31.700 -0.035 0.000 0.784 497 A N -0.555 122.312 122.820 0.077 0.000 2.070 497 A HA -0.137 2.502 4.320 -2.803 0.000 0.220 497 A C 1.620 179.270 177.584 0.110 0.000 1.159 497 A CA 1.424 53.525 52.037 0.108 0.000 0.656 497 A CB -0.895 18.196 19.000 0.151 0.000 0.800 497 A HN 0.164 nan 8.150 nan 0.000 0.453 498 N N -0.382 118.380 118.700 0.103 0.000 2.273 498 N HA 0.159 3.217 4.740 -2.803 0.000 0.231 498 N C 1.056 176.599 175.510 0.055 0.000 1.134 498 N CA 0.130 53.244 53.050 0.107 0.000 0.856 498 N CB 0.704 39.267 38.487 0.127 0.000 1.068 498 N HN 0.194 nan 8.380 nan 0.000 0.510 499 V N 1.092 121.022 119.914 0.027 0.000 2.255 499 V HA -0.284 2.154 4.120 -2.803 0.000 0.247 499 V C 2.648 178.737 176.094 -0.008 0.000 1.051 499 V CA 1.929 64.227 62.300 -0.003 0.000 1.018 499 V CB -0.364 31.468 31.823 0.014 0.000 0.641 499 V HN 0.386 nan 8.190 nan 0.000 0.445 500 Q N -0.900 118.898 119.800 -0.002 0.000 2.050 500 Q HA -0.251 2.408 4.340 -2.803 0.000 0.202 500 Q C 2.178 178.089 176.000 -0.148 0.000 0.980 500 Q CA 2.241 58.002 55.803 -0.071 0.000 0.840 500 Q CB -0.287 28.408 28.738 -0.072 0.000 0.898 500 Q HN 0.572 nan 8.270 nan 0.000 0.424 501 F N 1.157 120.948 119.950 -0.265 0.000 2.134 501 F HA -0.151 2.690 4.527 -2.809 0.000 0.299 501 F C 2.087 177.789 175.800 -0.162 0.000 1.097 501 F CA 1.916 59.737 58.000 -0.299 0.000 1.264 501 F CB -0.542 38.353 39.000 -0.176 0.000 1.001 501 F HN 0.043 nan 8.300 nan 0.000 0.479 502 T N -0.097 114.421 114.554 -0.061 0.000 2.897 502 T HA -0.186 2.482 4.350 -2.803 0.000 0.271 502 T C 1.705 176.394 174.700 -0.017 0.000 1.084 502 T CA 1.663 63.721 62.100 -0.071 0.000 1.123 502 T CB -0.286 68.502 68.868 -0.134 0.000 0.865 502 T HN 0.447 nan 8.240 nan 0.000 0.496 503 E N 0.389 120.540 120.200 -0.081 0.000 2.102 503 E HA 0.106 2.774 4.350 -2.803 0.000 0.190 503 E C 2.054 178.590 176.600 -0.105 0.000 0.971 503 E CA 0.494 56.864 56.400 -0.050 0.000 0.821 503 E CB -0.038 29.629 29.700 -0.055 0.000 0.777 503 E HN 0.480 nan 8.360 nan 0.000 0.460 504 I N 0.862 121.296 120.570 -0.227 0.000 2.756 504 I HA -0.233 2.255 4.170 -2.803 0.000 0.262 504 I C 2.067 178.056 176.117 -0.215 0.000 1.225 504 I CA 0.308 61.484 61.300 -0.206 0.000 1.472 504 I CB -0.249 37.600 38.000 -0.252 0.000 1.094 504 I HN 0.219 nan 8.210 nan 0.000 0.454 505 C N 0.727 119.847 119.300 -0.300 0.000 2.486 505 C HA -0.004 2.774 4.460 -2.803 0.000 0.279 505 C C 2.706 177.729 174.990 0.055 0.000 1.302 505 C CA 0.316 59.210 59.018 -0.208 0.000 1.720 505 C CB -0.523 27.040 27.740 -0.295 0.000 2.030 505 C HN 0.432 nan 8.230 nan 0.000 0.490 506 I N 0.659 121.296 120.570 0.111 0.000 2.252 506 I HA -0.219 2.269 4.170 -2.803 0.000 0.245 506 I C 2.642 178.767 176.117 0.014 0.000 1.102 506 I CA 1.324 62.681 61.300 0.094 0.000 1.385 506 I CB -0.716 37.332 38.000 0.080 0.000 1.064 506 I HN 0.424 nan 8.210 nan 0.000 0.414 507 Q N 0.699 120.487 119.800 -0.020 0.000 2.561 507 Q HA -0.194 2.465 4.340 -2.803 0.000 0.217 507 Q C 1.584 177.558 176.000 -0.044 0.000 0.980 507 Q CA 0.981 56.756 55.803 -0.047 0.000 0.927 507 Q CB 0.261 28.960 28.738 -0.066 0.000 0.980 507 Q HN 0.501 nan 8.270 nan 0.000 0.525 508 Q N -2.190 117.596 119.800 -0.023 0.000 2.280 508 Q HA 0.185 2.844 4.340 -2.803 0.000 0.244 508 Q C 0.949 176.938 176.000 -0.018 0.000 0.847 508 Q CA 0.936 56.725 55.803 -0.023 0.000 0.945 508 Q CB 1.896 30.606 28.738 -0.047 0.000 1.115 508 Q HN 0.473 nan 8.270 nan 0.000 0.513 509 G N -0.039 108.767 108.800 0.010 0.000 2.421 509 G HA2 -0.193 2.085 3.960 -2.803 0.000 0.188 509 G HA3 -0.193 2.085 3.960 -2.803 0.000 0.188 509 G C -0.354 174.581 174.900 0.059 0.000 1.001 509 G CA -0.297 44.809 45.100 0.009 0.000 0.693 509 G HN 0.184 nan 8.290 nan 0.000 0.479 510 W N 3.324 124.566 121.300 -0.095 0.000 2.293 510 W HA 0.481 3.457 4.660 -2.807 0.000 0.342 510 W C 0.363 176.859 176.519 -0.038 0.000 1.274 510 W CA 0.253 57.553 57.345 -0.074 0.000 1.290 510 W CB 0.510 29.921 29.460 -0.081 0.000 1.176 510 W HN 0.068 nan 8.180 nan 0.000 0.570 511 K N 6.129 126.146 120.400 -0.639 0.000 2.356 511 K HA 0.492 3.130 4.320 -2.803 0.000 0.243 511 K C -0.056 175.922 176.600 -1.038 0.000 1.072 511 K CA -0.562 55.356 56.287 -0.614 0.000 1.014 511 K CB 0.334 32.644 32.500 -0.317 0.000 1.523 511 K HN 0.469 nan 8.250 nan 0.000 0.455 512 A N 3.383 125.496 122.820 -1.178 0.000 2.515 512 A HA 0.137 2.776 4.320 -2.803 0.000 0.263 512 A C -1.586 175.686 177.584 -0.519 0.000 1.096 512 A CA -0.885 50.483 52.037 -1.116 0.000 0.769 512 A CB -0.079 18.639 19.000 -0.470 0.000 1.040 512 A HN 0.441 nan 8.150 nan 0.000 0.505 513 P HA -0.018 nan 4.420 nan 0.000 0.239 513 P C -0.032 177.153 177.300 -0.193 0.000 1.184 513 P CA -0.030 62.972 63.100 -0.163 0.000 0.760 513 P CB 0.007 31.698 31.700 -0.014 0.000 0.884 514 R N -0.393 119.885 120.500 -0.370 0.000 2.884 514 R HA -0.127 2.531 4.340 -2.803 0.000 0.251 514 R C 0.554 176.695 176.300 -0.265 0.000 0.870 514 R CA 0.604 56.246 56.100 -0.762 0.000 0.647 514 R CB -1.925 27.942 30.300 -0.722 0.000 1.415 514 R HN 0.336 nan 8.270 nan 0.000 0.513 515 G N -0.625 108.204 108.800 0.048 0.000 3.042 515 G HA2 0.419 2.697 3.960 -2.803 0.000 0.278 515 G HA3 0.419 2.697 3.960 -2.803 0.000 0.278 515 G C 0.188 175.175 174.900 0.146 0.000 1.371 515 G CA -0.642 44.513 45.100 0.091 0.000 1.009 515 G HN 0.283 nan 8.290 nan 0.000 0.523 516 R N -1.410 119.093 120.500 0.006 0.000 2.100 516 R HA 0.171 2.829 4.340 -2.803 0.000 0.220 516 R C -0.064 175.914 176.300 -0.537 0.000 1.091 516 R CA 0.774 56.730 56.100 -0.240 0.000 0.986 516 R CB -0.070 30.016 30.300 -0.357 0.000 0.888 516 R HN 0.358 nan 8.270 nan 0.000 0.444 517 F N 1.312 121.251 119.950 -0.019 0.000 2.531 517 F HA 0.291 3.135 4.527 -2.805 0.000 0.333 517 F C -1.073 174.678 175.800 -0.082 0.000 1.292 517 F CA -1.059 56.674 58.000 -0.445 0.000 1.184 517 F CB 1.053 39.556 39.000 -0.828 0.000 1.426 517 F HN -0.243 nan 8.300 nan 0.000 0.559 518 D N 1.985 122.591 120.400 0.343 0.000 2.359 518 D HA 0.199 3.158 4.640 -2.803 0.000 0.230 518 D C 0.104 176.715 176.300 0.519 0.000 1.118 518 D CA -0.085 54.181 54.000 0.444 0.000 0.844 518 D CB 2.396 43.501 40.800 0.509 0.000 1.059 518 D HN 0.008 nan 8.370 nan 0.000 0.493 519 V N 3.893 124.072 119.914 0.440 0.000 2.509 519 V HA -0.069 2.369 4.120 -2.803 0.000 0.297 519 V C 1.200 177.360 176.094 0.110 0.000 1.014 519 V CA -0.015 62.419 62.300 0.223 0.000 1.127 519 V CB -0.144 31.753 31.823 0.124 0.000 0.925 519 V HN 0.356 nan 8.190 nan 0.000 0.480 520 L N 8.241 129.430 121.223 -0.057 0.000 2.473 520 L HA 0.271 2.929 4.340 -2.803 0.000 0.268 520 L C -1.650 175.023 176.870 -0.329 0.000 1.215 520 L CA -1.170 53.484 54.840 -0.309 0.000 0.823 520 L CB 0.512 42.470 42.059 -0.168 0.000 1.099 520 L HN 0.485 nan 8.230 nan 0.000 0.483 521 P HA 0.267 nan 4.420 nan 0.000 0.282 521 P C -1.069 176.150 177.300 -0.136 0.000 1.259 521 P CA -0.598 62.273 63.100 -0.382 0.000 0.826 521 P CB 1.205 32.482 31.700 -0.706 0.000 1.064 522 L N 1.861 123.099 121.223 0.026 0.000 2.371 522 L HA 0.347 3.006 4.340 -2.803 0.000 0.272 522 L C 0.700 177.645 176.870 0.126 0.000 1.124 522 L CA -0.517 54.407 54.840 0.139 0.000 0.816 522 L CB 0.368 42.567 42.059 0.233 0.000 1.129 522 L HN 0.264 nan 8.230 nan 0.000 0.448 523 L N 5.065 126.392 121.223 0.173 0.000 2.384 523 L HA 0.442 3.101 4.340 -2.803 0.000 0.261 523 L C -0.833 176.035 176.870 -0.003 0.000 1.024 523 L CA -0.324 54.533 54.840 0.028 0.000 0.899 523 L CB 0.821 42.939 42.059 0.098 0.000 1.243 523 L HN 0.500 nan 8.230 nan 0.000 0.449 524 L N 3.436 124.663 121.223 0.007 0.000 2.307 524 L HA 0.466 3.124 4.340 -2.803 0.000 0.282 524 L C -0.115 176.665 176.870 -0.150 0.000 1.051 524 L CA -0.329 54.503 54.840 -0.013 0.000 0.804 524 L CB 1.651 43.744 42.059 0.057 0.000 1.197 524 L HN 0.532 nan 8.230 nan 0.000 0.431 525 Q N 2.791 122.511 119.800 -0.133 0.000 2.357 525 Q HA 0.643 3.301 4.340 -2.803 0.000 0.266 525 Q C -1.263 174.650 176.000 -0.144 0.000 1.021 525 Q CA -0.583 55.108 55.803 -0.187 0.000 0.784 525 Q CB 1.909 30.593 28.738 -0.091 0.000 1.243 525 Q HN 0.790 nan 8.270 nan 0.000 0.465 526 A N 4.084 126.775 122.820 -0.216 0.000 2.317 526 A HA 0.342 2.980 4.320 -2.803 0.000 0.327 526 A C 0.276 177.451 177.584 -0.681 0.000 1.178 526 A CA -0.349 51.439 52.037 -0.414 0.000 0.817 526 A CB 0.576 19.535 19.000 -0.068 0.000 1.189 526 A HN 1.150 nan 8.150 nan 0.000 0.489 527 N N 0.680 118.514 118.700 -1.443 0.000 2.661 527 N HA -0.304 2.754 4.740 -2.803 0.000 0.249 527 N C 1.065 176.361 175.510 -0.357 0.000 1.142 527 N CA 1.449 53.989 53.050 -0.850 0.000 0.727 527 N CB -0.491 37.690 38.487 -0.510 0.000 1.099 527 N HN 2.007 nan 8.380 nan 0.000 0.558 528 G N -1.501 107.131 108.800 -0.280 0.000 2.284 528 G HA2 -0.292 1.986 3.960 -2.803 0.000 0.230 528 G HA3 -0.292 1.986 3.960 -2.803 0.000 0.230 528 G C 0.172 175.048 174.900 -0.041 0.000 1.021 528 G CA 0.212 45.269 45.100 -0.073 0.000 0.619 528 G HN 0.472 nan 8.290 nan 0.000 0.510 529 N N 2.060 120.692 118.700 -0.112 0.000 2.267 529 N HA 0.232 3.290 4.740 -2.803 0.000 0.226 529 N C -0.099 175.310 175.510 -0.169 0.000 1.314 529 N CA 0.368 53.374 53.050 -0.074 0.000 0.887 529 N CB 0.161 38.595 38.487 -0.089 0.000 1.120 529 N HN 0.338 nan 8.380 nan 0.000 0.440 530 D N 0.830 121.161 120.400 -0.115 0.000 2.400 530 D HA 0.139 3.098 4.640 -2.803 0.000 0.238 530 D C -1.774 174.275 176.300 -0.417 0.000 1.157 530 D CA -0.504 53.322 54.000 -0.290 0.000 0.889 530 D CB -0.008 40.766 40.800 -0.044 0.000 1.199 530 D HN 0.316 nan 8.370 nan 0.000 0.436 531 P HA 0.194 nan 4.420 nan 0.000 0.276 531 P C -0.819 176.236 177.300 -0.409 0.000 1.252 531 P CA -0.358 62.345 63.100 -0.661 0.000 0.802 531 P CB 1.131 32.050 31.700 -1.302 0.000 1.035 532 E N 0.364 120.373 120.200 -0.319 0.000 2.293 532 E HA 0.437 3.106 4.350 -2.803 0.000 0.270 532 E C -0.537 175.740 176.600 -0.539 0.000 0.879 532 E CA -0.920 55.246 56.400 -0.390 0.000 0.756 532 E CB 1.758 31.228 29.700 -0.383 0.000 1.208 532 E HN 0.329 nan 8.360 nan 0.000 0.428 533 L N 2.133 122.975 121.223 -0.636 0.000 2.418 533 L HA 0.481 3.140 4.340 -2.803 0.000 0.265 533 L C -0.679 175.585 176.870 -1.011 0.000 1.143 533 L CA -0.060 54.441 54.840 -0.565 0.000 0.809 533 L CB 0.215 42.075 42.059 -0.332 0.000 1.124 533 L HN 0.496 nan 8.230 nan 0.000 0.456 534 F N 0.162 119.953 119.950 -0.265 0.000 2.622 534 F HA 0.236 2.219 4.527 -4.239 0.000 0.318 534 F C -0.221 175.460 175.800 -0.197 0.000 1.135 534 F CA -0.609 57.141 58.000 -0.416 0.000 1.015 534 F CB 1.675 40.213 39.000 -0.770 0.000 1.275 534 F HN 0.363 nan 8.300 nan 0.000 0.457 535 Q N 4.330 124.152 119.800 0.036 0.000 2.322 535 Q HA 0.499 3.157 4.340 -2.803 0.000 0.256 535 Q C -0.598 175.563 176.000 0.268 0.000 0.960 535 Q CA -0.484 55.400 55.803 0.135 0.000 0.934 535 Q CB 0.920 29.740 28.738 0.136 0.000 1.200 535 Q HN 0.680 nan 8.270 nan 0.000 0.435 536 I N 6.911 127.645 120.570 0.272 0.000 2.598 536 I HA 0.046 2.535 4.170 -2.803 0.000 0.284 536 I C -1.912 174.318 176.117 0.188 0.000 1.140 536 I CA -1.777 59.684 61.300 0.269 0.000 1.420 536 I CB 0.497 38.571 38.000 0.123 0.000 1.387 536 I HN 0.480 nan 8.210 nan 0.000 0.553 537 P HA 0.008 nan 4.420 nan 0.000 0.257 537 P C -1.958 175.394 177.300 0.087 0.000 1.189 537 P CA -0.698 62.478 63.100 0.127 0.000 0.780 537 P CB 0.148 31.908 31.700 0.100 0.000 0.772 538 P HA -0.277 nan 4.420 nan 0.000 0.218 538 P C 1.405 178.739 177.300 0.058 0.000 1.154 538 P CA 1.533 64.679 63.100 0.078 0.000 0.872 538 P CB -0.222 31.527 31.700 0.083 0.000 0.790 539 E N -0.166 120.063 120.200 0.049 0.000 2.333 539 E HA -0.137 2.532 4.350 -2.803 0.000 0.198 539 E C 1.615 178.231 176.600 0.027 0.000 1.007 539 E CA 0.994 57.415 56.400 0.035 0.000 0.845 539 E CB -0.993 28.725 29.700 0.030 0.000 0.766 539 E HN 0.335 nan 8.360 nan 0.000 0.507 540 L N 0.961 122.201 121.223 0.028 0.000 2.529 540 L HA 0.126 2.784 4.340 -2.803 0.000 0.223 540 L C 0.538 177.420 176.870 0.021 0.000 1.113 540 L CA -0.038 54.812 54.840 0.017 0.000 0.861 540 L CB 0.600 42.660 42.059 0.001 0.000 1.012 540 L HN -0.106 nan 8.230 nan 0.000 0.461 541 V N 2.197 122.129 119.914 0.030 0.000 2.288 541 V HA 0.150 2.588 4.120 -2.803 0.000 0.266 541 V C 0.025 176.146 176.094 0.046 0.000 1.048 541 V CA -0.586 61.733 62.300 0.031 0.000 0.842 541 V CB 1.266 33.105 31.823 0.027 0.000 1.064 541 V HN 0.048 nan 8.190 nan 0.000 0.472 542 L N 5.592 126.844 121.223 0.048 0.000 2.418 542 L HA 0.395 3.053 4.340 -2.803 0.000 0.274 542 L C 0.195 177.095 176.870 0.050 0.000 1.135 542 L CA 0.729 55.589 54.840 0.033 0.000 0.870 542 L CB 0.135 42.206 42.059 0.020 0.000 1.154 542 L HN 0.641 nan 8.230 nan 0.000 0.462 543 E N 3.303 123.516 120.200 0.022 0.000 2.263 543 E HA 0.618 3.287 4.350 -2.803 0.000 0.264 543 E C -1.398 175.155 176.600 -0.078 0.000 0.923 543 E CA -1.020 55.399 56.400 0.032 0.000 0.802 543 E CB 2.482 32.236 29.700 0.089 0.000 1.228 543 E HN 0.398 nan 8.360 nan 0.000 0.417 544 V N 3.463 123.312 119.914 -0.108 0.000 2.443 544 V HA 0.301 2.739 4.120 -2.803 0.000 0.293 544 V C -2.318 173.743 176.094 -0.055 0.000 1.021 544 V CA -1.864 60.315 62.300 -0.203 0.000 0.848 544 V CB 1.624 33.085 31.823 -0.605 0.000 0.998 544 V HN 0.555 nan 8.190 nan 0.000 0.424 545 P HA 0.228 nan 4.420 nan 0.000 0.276 545 P C -0.767 176.567 177.300 0.056 0.000 1.243 545 P CA -0.141 62.957 63.100 -0.004 0.000 0.768 545 P CB 1.003 32.700 31.700 -0.006 0.000 0.856 546 I N 5.393 126.026 120.570 0.105 0.000 2.301 546 I HA 0.251 2.739 4.170 -2.803 0.000 0.292 546 I C 1.259 177.571 176.117 0.325 0.000 1.046 546 I CA -0.157 61.283 61.300 0.233 0.000 1.282 546 I CB -0.151 38.027 38.000 0.297 0.000 1.409 546 I HN 0.424 nan 8.210 nan 0.000 0.484 547 R N 5.344 126.054 120.500 0.350 0.000 2.795 547 R HA 0.482 3.140 4.340 -2.803 0.000 0.275 547 R C -1.019 175.394 176.300 0.188 0.000 0.981 547 R CA -0.715 55.618 56.100 0.389 0.000 0.917 547 R CB 2.053 32.508 30.300 0.259 0.000 1.202 547 R HN 0.492 nan 8.270 nan 0.000 0.469 548 H N 3.173 122.116 119.070 -0.211 0.000 2.473 548 H HA 0.289 3.163 4.556 -2.803 0.000 0.327 548 H C -1.755 173.172 175.328 -0.668 0.000 1.105 548 H CA -2.131 53.487 56.048 -0.717 0.000 1.280 548 H CB 2.142 31.190 29.762 -1.191 0.000 1.450 548 H HN 0.390 nan 8.280 nan 0.000 0.492 549 P HA 0.051 nan 4.420 nan 0.000 0.258 549 P C 0.214 177.276 177.300 -0.398 0.000 1.319 549 P CA 0.680 63.181 63.100 -0.999 0.000 0.785 549 P CB 0.399 31.190 31.700 -1.515 0.000 1.252 550 K N -1.607 118.655 120.400 -0.230 0.000 2.705 550 K HA 0.190 2.828 4.320 -2.803 0.000 0.197 550 K C 0.180 176.726 176.600 -0.090 0.000 1.624 550 K CA 0.070 56.189 56.287 -0.279 0.000 1.197 550 K CB 0.610 32.806 32.500 -0.507 0.000 1.603 550 K HN 0.074 nan 8.250 nan 0.000 0.597 551 F N 2.905 122.608 119.950 -0.411 0.000 2.293 551 F HA 0.218 3.063 4.527 -2.803 0.000 0.370 551 F C 0.724 176.243 175.800 -0.468 0.000 1.090 551 F CA -0.959 56.713 58.000 -0.546 0.000 1.133 551 F CB 0.860 39.220 39.000 -1.067 0.000 1.360 551 F HN -0.080 nan 8.300 nan 0.000 0.489 552 D N 3.105 123.509 120.400 0.007 0.000 2.158 552 D HA -0.221 2.737 4.640 -2.803 0.000 0.197 552 D C 2.084 178.432 176.300 0.079 0.000 0.995 552 D CA 1.502 55.536 54.000 0.057 0.000 0.846 552 D CB -0.097 40.774 40.800 0.118 0.000 0.941 552 D HN 0.726 nan 8.370 nan 0.000 0.456 553 W N 0.629 122.043 121.300 0.191 0.000 2.421 553 W HA -0.128 2.850 4.660 -2.803 0.000 0.270 553 W C 1.719 178.354 176.519 0.193 0.000 1.233 553 W CA -0.252 57.181 57.345 0.147 0.000 1.226 553 W CB -1.299 28.213 29.460 0.086 0.000 1.121 553 W HN -0.164 nan 8.180 nan 0.000 0.579 554 F N 3.870 123.435 119.950 -0.642 0.000 2.063 554 F HA -0.327 2.518 4.527 -2.803 0.000 0.298 554 F C 2.798 178.558 175.800 -0.066 0.000 1.109 554 F CA 3.539 61.229 58.000 -0.517 0.000 1.212 554 F CB -0.533 38.187 39.000 -0.466 0.000 0.973 554 F HN -0.078 nan 8.300 nan 0.000 0.480 555 K N -0.396 120.056 120.400 0.085 0.000 2.160 555 K HA -0.229 2.409 4.320 -2.803 0.000 0.206 555 K C 1.465 178.084 176.600 0.031 0.000 1.047 555 K CA 1.952 58.274 56.287 0.058 0.000 0.930 555 K CB -0.854 31.704 32.500 0.097 0.000 0.720 555 K HN 0.258 nan 8.250 nan 0.000 0.450 556 D N 1.251 121.703 120.400 0.086 0.000 2.351 556 D HA -0.096 2.863 4.640 -2.803 0.000 0.216 556 D C 1.818 178.159 176.300 0.069 0.000 0.968 556 D CA 0.751 54.812 54.000 0.102 0.000 0.899 556 D CB -0.008 40.892 40.800 0.168 0.000 0.907 556 D HN 0.319 nan 8.370 nan 0.000 0.514 557 L N -0.122 121.101 121.223 -0.000 0.000 2.291 557 L HA -0.012 2.647 4.340 -2.803 0.000 0.214 557 L C 1.488 178.354 176.870 -0.007 0.000 1.120 557 L CA 0.658 55.470 54.840 -0.046 0.000 0.799 557 L CB -0.301 41.604 42.059 -0.257 0.000 0.925 557 L HN 0.089 nan 8.230 nan 0.000 0.446 558 G N 0.779 109.579 108.800 0.001 0.000 2.225 558 G HA2 -0.266 2.012 3.960 -2.803 0.000 0.264 558 G HA3 -0.266 2.012 3.960 -2.803 0.000 0.264 558 G C -0.129 174.819 174.900 0.080 0.000 1.060 558 G CA -0.157 44.982 45.100 0.066 0.000 0.833 558 G HN 0.210 nan 8.290 nan 0.000 0.498 559 L N -0.306 120.870 121.223 -0.079 0.000 2.322 559 L HA 0.827 3.486 4.340 -2.803 0.000 0.279 559 L C 0.539 177.255 176.870 -0.256 0.000 1.036 559 L CA -0.746 53.964 54.840 -0.217 0.000 0.807 559 L CB 1.841 43.713 42.059 -0.312 0.000 1.226 559 L HN 0.492 nan 8.230 nan 0.000 0.433 560 K N 1.577 121.673 120.400 -0.507 0.000 2.579 560 K HA 0.486 3.124 4.320 -2.803 0.000 0.284 560 K C -2.046 174.546 176.600 -0.013 0.000 0.990 560 K CA -1.033 55.114 56.287 -0.232 0.000 0.880 560 K CB 2.364 34.678 32.500 -0.311 0.000 1.488 560 K HN 0.575 nan 8.250 nan 0.000 0.425 561 W N 2.152 123.442 121.300 -0.017 0.000 3.047 561 W HA 0.392 3.373 4.660 -2.798 0.000 0.341 561 W C -1.245 175.374 176.519 0.167 0.000 1.225 561 W CA -0.905 56.497 57.345 0.095 0.000 1.150 561 W CB 1.739 31.106 29.460 -0.155 0.000 1.470 561 W HN 0.706 nan 8.180 nan 0.000 0.578 562 Y N 0.103 120.297 120.300 -0.176 0.000 2.307 562 Y HA 0.568 3.440 4.550 -2.797 0.000 0.324 562 Y C 0.976 177.067 175.900 0.319 0.000 1.238 562 Y CA -0.070 58.011 58.100 -0.032 0.000 1.280 562 Y CB 0.414 38.712 38.460 -0.270 0.000 1.248 562 Y HN 0.431 nan 8.280 nan 0.000 0.508 563 G N 1.389 110.421 108.800 0.385 0.000 2.683 563 G HA2 0.051 2.330 3.960 -2.803 0.000 0.213 563 G HA3 0.051 2.330 3.960 -2.803 0.000 0.213 563 G C -0.405 174.815 174.900 0.534 0.000 1.142 563 G CA -0.028 45.364 45.100 0.486 0.000 0.793 563 G HN 0.523 nan 8.290 nan 0.000 0.534 564 L N 2.533 124.031 121.223 0.457 0.000 2.277 564 L HA 0.486 3.144 4.340 -2.803 0.000 0.284 564 L C -2.342 174.668 176.870 0.233 0.000 1.028 564 L CA -2.534 52.481 54.840 0.291 0.000 0.835 564 L CB 1.813 43.978 42.059 0.177 0.000 1.215 564 L HN -0.184 nan 8.230 nan 0.000 0.425 565 P HA 0.363 nan 4.420 nan 0.000 0.293 565 P C -1.365 175.839 177.300 -0.160 0.000 1.300 565 P CA -0.414 62.544 63.100 -0.237 0.000 0.792 565 P CB 1.624 32.756 31.700 -0.946 0.000 0.925 566 A N 4.132 126.858 122.820 -0.157 0.000 2.855 566 A HA 0.331 2.969 4.320 -2.803 0.000 0.313 566 A C -0.249 177.086 177.584 -0.414 0.000 1.173 566 A CA -0.596 51.280 52.037 -0.268 0.000 0.753 566 A CB 0.378 19.241 19.000 -0.229 0.000 1.200 566 A HN 0.283 nan 8.150 nan 0.000 0.442 567 V N 2.541 122.070 119.914 -0.642 0.000 2.539 567 V HA 0.054 2.492 4.120 -2.803 0.000 0.300 567 V C 1.360 176.995 176.094 -0.765 0.000 1.019 567 V CA 1.670 63.518 62.300 -0.753 0.000 1.160 567 V CB 0.562 31.734 31.823 -1.085 0.000 0.901 567 V HN 1.053 nan 8.190 nan 0.000 0.481 568 S N 1.971 117.420 115.700 -0.417 0.000 2.666 568 S HA 0.048 2.836 4.470 -2.803 0.000 0.239 568 S C 0.871 175.381 174.600 -0.151 0.000 1.031 568 S CA 0.061 58.099 58.200 -0.271 0.000 1.015 568 S CB -0.287 62.802 63.200 -0.186 0.000 0.981 568 S HN 0.918 nan 8.310 nan 0.000 0.547 569 N N 0.614 119.222 118.700 -0.153 0.000 2.235 569 N HA 0.274 3.332 4.740 -2.803 0.000 0.209 569 N C 0.202 175.697 175.510 -0.024 0.000 1.122 569 N CA -0.412 52.588 53.050 -0.083 0.000 0.845 569 N CB 0.094 38.523 38.487 -0.098 0.000 1.004 569 N HN 0.297 nan 8.380 nan 0.000 0.499 570 M N 1.084 120.677 119.600 -0.012 0.000 2.494 570 M HA 0.369 3.168 4.480 -2.803 0.000 0.300 570 M C -0.639 175.754 176.300 0.155 0.000 1.189 570 M CA -0.813 54.538 55.300 0.085 0.000 0.982 570 M CB 2.181 34.852 32.600 0.118 0.000 1.534 570 M HN 0.080 nan 8.290 nan 0.000 0.488 571 L N 2.123 123.450 121.223 0.174 0.000 2.341 571 L HA 0.565 3.224 4.340 -2.803 0.000 0.278 571 L C -1.566 175.431 176.870 0.210 0.000 1.005 571 L CA -0.979 53.966 54.840 0.174 0.000 0.818 571 L CB 1.513 43.629 42.059 0.095 0.000 1.259 571 L HN 0.569 nan 8.230 nan 0.000 0.418 572 L N 4.735 126.092 121.223 0.223 0.000 2.272 572 L HA 0.463 3.121 4.340 -2.803 0.000 0.289 572 L C -0.534 176.397 176.870 0.101 0.000 1.032 572 L CA 0.219 55.109 54.840 0.083 0.000 0.810 572 L CB 1.429 43.532 42.059 0.074 0.000 1.205 572 L HN 0.703 nan 8.230 nan 0.000 0.422 573 E N 5.833 126.003 120.200 -0.051 0.000 2.145 573 E HA 0.541 3.210 4.350 -2.803 0.000 0.270 573 E C -1.495 175.048 176.600 -0.095 0.000 0.906 573 E CA -0.488 55.887 56.400 -0.042 0.000 0.761 573 E CB 0.986 30.650 29.700 -0.061 0.000 1.116 573 E HN 0.708 nan 8.360 nan 0.000 0.408 574 I N 3.397 123.918 120.570 -0.081 0.000 2.499 574 I HA 0.324 2.812 4.170 -2.803 0.000 0.288 574 I C 0.756 176.670 176.117 -0.338 0.000 1.048 574 I CA -0.864 60.268 61.300 -0.280 0.000 1.062 574 I CB 2.077 39.899 38.000 -0.296 0.000 1.238 574 I HN 0.866 nan 8.210 nan 0.000 0.426 575 G N 4.185 112.742 108.800 -0.406 0.000 2.416 575 G HA2 -0.127 2.152 3.960 -2.803 0.000 0.301 575 G HA3 -0.127 2.152 3.960 -2.803 0.000 0.301 575 G C 1.069 176.015 174.900 0.077 0.000 0.985 575 G CA 0.961 46.010 45.100 -0.084 0.000 0.934 575 G HN 1.581 nan 8.290 nan 0.000 0.513 576 G N -1.896 106.906 108.800 0.002 0.000 2.253 576 G HA2 -0.266 2.012 3.960 -2.803 0.000 0.251 576 G HA3 -0.266 2.012 3.960 -2.803 0.000 0.251 576 G C 0.587 175.462 174.900 -0.042 0.000 0.998 576 G CA 0.478 45.589 45.100 0.019 0.000 0.621 576 G HN 1.305 nan 8.290 nan 0.000 0.524 577 L N 1.267 122.416 121.223 -0.123 0.000 2.397 577 L HA 0.472 3.130 4.340 -2.803 0.000 0.271 577 L C 0.425 177.047 176.870 -0.414 0.000 1.148 577 L CA -0.157 54.483 54.840 -0.333 0.000 0.825 577 L CB 0.697 42.438 42.059 -0.530 0.000 1.117 577 L HN 0.231 nan 8.230 nan 0.000 0.456 578 E N 3.095 123.003 120.200 -0.487 0.000 2.158 578 E HA 0.396 3.065 4.350 -2.803 0.000 0.271 578 E C -1.445 174.855 176.600 -0.500 0.000 0.911 578 E CA -0.421 55.772 56.400 -0.344 0.000 0.767 578 E CB 1.669 31.273 29.700 -0.160 0.000 1.120 578 E HN 0.286 nan 8.360 nan 0.000 0.405 579 F N 1.642 121.580 119.950 -0.019 0.000 2.366 579 F HA 0.098 2.941 4.527 -2.806 0.000 0.366 579 F C 1.416 177.255 175.800 0.065 0.000 1.096 579 F CA -0.580 57.429 58.000 0.015 0.000 1.060 579 F CB 1.419 40.407 39.000 -0.020 0.000 1.282 579 F HN 0.437 nan 8.300 nan 0.000 0.450 580 S N 1.480 117.305 115.700 0.209 0.000 2.522 580 S HA 0.294 3.082 4.470 -2.803 0.000 0.227 580 S C 0.713 175.436 174.600 0.204 0.000 0.986 580 S CA 0.299 58.602 58.200 0.171 0.000 0.929 580 S CB 0.097 63.373 63.200 0.127 0.000 0.769 580 S HN 0.513 nan 8.310 nan 0.000 0.529 581 A N 0.907 123.897 122.820 0.283 0.000 2.466 581 A HA 0.583 3.221 4.320 -2.803 0.000 0.291 581 A C -0.152 177.648 177.584 0.360 0.000 1.234 581 A CA -0.628 51.600 52.037 0.319 0.000 0.752 581 A CB 0.181 19.396 19.000 0.358 0.000 1.153 581 A HN 0.994 nan 8.150 nan 0.000 0.458 582 C N 0.856 120.307 119.300 0.253 0.000 3.327 582 C HA 0.484 3.262 4.460 -2.803 0.000 0.192 582 C C -2.599 172.481 174.990 0.151 0.000 1.603 582 C CA -1.879 57.253 59.018 0.190 0.000 1.222 582 C CB -0.269 27.622 27.740 0.252 0.000 1.981 582 C HN 0.578 nan 8.230 nan 0.000 0.563 583 P HA 0.250 nan 4.420 nan 0.000 0.264 583 P C -0.584 176.694 177.300 -0.037 0.000 1.193 583 P CA 1.076 64.100 63.100 -0.126 0.000 0.763 583 P CB 0.440 32.059 31.700 -0.136 0.000 0.810 584 F N 0.071 119.941 119.950 -0.133 0.000 2.603 584 F HA 0.805 3.652 4.527 -2.800 0.000 0.317 584 F C -0.711 174.992 175.800 -0.162 0.000 1.066 584 F CA -1.337 56.599 58.000 -0.106 0.000 0.941 584 F CB 1.533 40.352 39.000 -0.302 0.000 1.291 584 F HN 0.427 nan 8.300 nan 0.000 0.472 585 S N -0.224 115.606 115.700 0.216 0.000 2.550 585 S HA 0.898 3.687 4.470 -2.803 0.000 0.270 585 S C -0.751 173.808 174.600 -0.068 0.000 1.145 585 S CA -0.174 58.063 58.200 0.063 0.000 0.852 585 S CB 1.407 64.693 63.200 0.142 0.000 1.119 585 S HN 1.506 nan 8.310 nan 0.000 0.465 586 G N 0.078 108.772 108.800 -0.176 0.000 3.009 586 G HA2 0.727 3.005 3.960 -2.803 0.000 0.193 586 G HA3 0.727 3.005 3.960 -2.803 0.000 0.193 586 G C -1.386 173.474 174.900 -0.067 0.000 1.636 586 G CA -0.068 44.825 45.100 -0.345 0.000 0.832 586 G HN 1.303 nan 8.290 nan 0.000 0.795 587 W N -1.521 119.770 121.300 -0.016 0.000 3.146 587 W HA 0.753 3.731 4.660 -2.804 0.000 0.319 587 W C -1.652 174.860 176.519 -0.011 0.000 1.258 587 W CA -2.259 55.094 57.345 0.014 0.000 1.189 587 W CB 0.232 29.745 29.460 0.088 0.000 1.412 587 W HN 0.432 nan 8.180 nan 0.000 0.567 588 Y N 2.840 123.321 120.300 0.302 0.000 2.480 588 Y HA 0.240 3.108 4.550 -2.803 0.000 0.338 588 Y C 1.034 176.993 175.900 0.099 0.000 1.220 588 Y CA -0.323 57.839 58.100 0.103 0.000 1.430 588 Y CB 1.051 39.480 38.460 -0.052 0.000 1.311 588 Y HN 0.469 nan 8.280 nan 0.000 0.575 589 M N 2.594 122.338 119.600 0.240 0.000 2.238 589 M HA 0.342 3.141 4.480 -2.803 0.000 0.350 589 M C 1.131 177.432 176.300 0.001 0.000 1.138 589 M CA -0.015 55.360 55.300 0.124 0.000 1.040 589 M CB 1.305 33.955 32.600 0.084 0.000 1.639 589 M HN 0.864 nan 8.290 nan 0.000 0.451 590 G N 1.626 110.383 108.800 -0.072 0.000 2.556 590 G HA2 -0.339 1.939 3.960 -2.803 0.000 0.220 590 G HA3 -0.339 1.939 3.960 -2.803 0.000 0.220 590 G C 1.172 175.923 174.900 -0.247 0.000 1.156 590 G CA 1.883 46.860 45.100 -0.205 0.000 0.766 590 G HN 0.909 nan 8.290 nan 0.000 0.583 591 T N -0.816 113.636 114.554 -0.170 0.000 2.849 591 T HA -0.072 2.597 4.350 -2.803 0.000 0.270 591 T C 1.943 176.483 174.700 -0.267 0.000 1.066 591 T CA 1.743 63.698 62.100 -0.241 0.000 1.130 591 T CB -0.337 68.352 68.868 -0.299 0.000 0.864 591 T HN 0.561 nan 8.240 nan 0.000 0.481 592 E N 0.857 120.921 120.200 -0.226 0.000 2.085 592 E HA -0.055 2.613 4.350 -2.803 0.000 0.194 592 E C 2.061 178.386 176.600 -0.458 0.000 0.994 592 E CA 1.461 57.735 56.400 -0.210 0.000 0.801 592 E CB -0.314 29.412 29.700 0.044 0.000 0.743 592 E HN 0.604 nan 8.360 nan 0.000 0.453 593 I N 0.302 120.421 120.570 -0.752 0.000 2.260 593 I HA -0.067 2.422 4.170 -2.803 0.000 0.237 593 I C 2.626 178.165 176.117 -0.962 0.000 1.075 593 I CA 0.976 61.532 61.300 -1.241 0.000 1.376 593 I CB -0.584 36.498 38.000 -1.531 0.000 1.107 593 I HN 0.102 nan 8.210 nan 0.000 0.420 594 G N 0.426 108.863 108.800 -0.604 0.000 2.450 594 G HA2 -0.147 2.132 3.960 -2.803 0.000 0.220 594 G HA3 -0.147 2.132 3.960 -2.803 0.000 0.220 594 G C 1.586 176.410 174.900 -0.127 0.000 1.130 594 G CA 1.127 46.081 45.100 -0.242 0.000 0.760 594 G HN 0.239 nan 8.290 nan 0.000 0.557 595 V N -0.042 119.750 119.914 -0.203 0.000 2.521 595 V HA 0.085 2.524 4.120 -2.803 0.000 0.239 595 V C 2.780 178.798 176.094 -0.127 0.000 1.053 595 V CA 0.945 63.159 62.300 -0.143 0.000 1.073 595 V CB -0.179 31.532 31.823 -0.188 0.000 0.746 595 V HN 0.124 nan 8.190 nan 0.000 0.476 596 R N 0.570 120.961 120.500 -0.183 0.000 2.052 596 R HA 0.000 2.659 4.340 -2.803 0.000 0.224 596 R C 1.940 178.179 176.300 -0.102 0.000 1.149 596 R CA 1.387 57.405 56.100 -0.136 0.000 0.962 596 R CB -1.037 29.174 30.300 -0.147 0.000 0.856 596 R HN 0.473 nan 8.270 nan 0.000 0.433 597 D N 0.099 120.347 120.400 -0.254 0.000 2.144 597 D HA -0.129 2.829 4.640 -2.803 0.000 0.200 597 D C 2.012 178.338 176.300 0.043 0.000 0.978 597 D CA 1.217 55.079 54.000 -0.231 0.000 0.833 597 D CB -0.147 40.095 40.800 -0.929 0.000 0.961 597 D HN 0.358 nan 8.370 nan 0.000 0.470 598 Y N -0.315 119.883 120.300 -0.170 0.000 2.397 598 Y HA -0.024 2.844 4.550 -2.803 0.000 0.292 598 Y C 2.281 178.221 175.900 0.067 0.000 1.115 598 Y CA 0.168 58.254 58.100 -0.022 0.000 1.208 598 Y CB 0.401 38.812 38.460 -0.083 0.000 1.046 598 Y HN 0.017 nan 8.280 nan 0.000 0.552 599 C N -0.866 118.540 119.300 0.176 0.000 3.065 599 C HA 0.161 2.939 4.460 -2.803 0.000 0.285 599 C C 0.301 175.337 174.990 0.077 0.000 1.257 599 C CA -0.756 58.334 59.018 0.119 0.000 1.691 599 C CB -0.763 27.020 27.740 0.073 0.000 2.089 599 C HN 0.245 nan 8.230 nan 0.000 0.630 600 D N 1.540 121.979 120.400 0.065 0.000 2.506 600 D HA -0.054 2.905 4.640 -2.803 0.000 0.234 600 D C 1.161 177.500 176.300 0.065 0.000 1.143 600 D CA 0.457 54.483 54.000 0.043 0.000 0.871 600 D CB 0.329 41.154 40.800 0.041 0.000 1.190 600 D HN 0.290 nan 8.370 nan 0.000 0.459 601 N N 0.542 119.268 118.700 0.043 0.000 2.244 601 N HA -0.159 2.900 4.740 -2.803 0.000 0.183 601 N C 0.774 176.314 175.510 0.051 0.000 1.016 601 N CA 0.839 53.918 53.050 0.049 0.000 0.866 601 N CB 0.184 38.692 38.487 0.035 0.000 0.980 601 N HN 0.331 nan 8.380 nan 0.000 0.430 602 S N -0.456 115.273 115.700 0.047 0.000 2.614 602 S HA 0.304 3.092 4.470 -2.803 0.000 0.230 602 S C 0.812 175.446 174.600 0.055 0.000 0.952 602 S CA -0.606 57.621 58.200 0.044 0.000 0.949 602 S CB 0.441 63.665 63.200 0.040 0.000 0.786 602 S HN 0.121 nan 8.310 nan 0.000 0.478 603 R N 0.244 120.793 120.500 0.082 0.000 2.845 603 R HA 0.395 3.053 4.340 -2.803 0.000 0.112 603 R C 0.539 176.892 176.300 0.088 0.000 1.012 603 R CA -0.544 55.632 56.100 0.127 0.000 0.744 603 R CB -1.069 29.368 30.300 0.227 0.000 0.926 603 R HN 0.285 nan 8.270 nan 0.000 0.376 604 Y N 1.843 122.258 120.300 0.193 0.000 2.571 604 Y HA 0.016 2.883 4.550 -2.804 0.000 0.294 604 Y C 0.589 176.565 175.900 0.128 0.000 1.141 604 Y CA 0.874 59.087 58.100 0.189 0.000 1.308 604 Y CB -0.512 38.132 38.460 0.307 0.000 1.002 604 Y HN 0.533 nan 8.280 nan 0.000 0.551 605 N N 1.206 120.039 118.700 0.222 0.000 2.696 605 N HA -0.230 2.828 4.740 -2.803 0.000 0.271 605 N C 0.475 176.079 175.510 0.156 0.000 0.997 605 N CA 0.323 53.465 53.050 0.154 0.000 0.801 605 N CB -0.886 37.661 38.487 0.101 0.000 0.913 605 N HN 0.627 nan 8.380 nan 0.000 0.557 606 I N -1.993 118.680 120.570 0.172 0.000 3.928 606 I HA 0.100 2.588 4.170 -2.803 0.000 0.335 606 I C 1.481 177.695 176.117 0.162 0.000 1.325 606 I CA -0.500 60.884 61.300 0.141 0.000 1.107 606 I CB 0.041 38.090 38.000 0.082 0.000 1.014 606 I HN 0.233 nan 8.210 nan 0.000 0.400 607 L N 1.087 122.420 121.223 0.184 0.000 1.989 607 L HA -0.191 2.467 4.340 -2.803 0.000 0.211 607 L C 2.648 179.722 176.870 0.341 0.000 1.071 607 L CA 1.950 56.934 54.840 0.239 0.000 0.749 607 L CB -0.542 41.624 42.059 0.178 0.000 0.890 607 L HN 0.369 nan 8.230 nan 0.000 0.431 608 E N -0.253 120.147 120.200 0.334 0.000 2.033 608 E HA -0.333 2.336 4.350 -2.803 0.000 0.199 608 E C 2.058 178.725 176.600 0.111 0.000 1.011 608 E CA 1.808 58.354 56.400 0.242 0.000 0.815 608 E CB -0.172 29.610 29.700 0.137 0.000 0.755 608 E HN 0.435 nan 8.360 nan 0.000 0.451 609 E N 0.444 120.701 120.200 0.095 0.000 2.086 609 E HA -0.238 2.430 4.350 -2.803 0.000 0.200 609 E C 2.123 178.767 176.600 0.073 0.000 1.012 609 E CA 1.797 58.228 56.400 0.053 0.000 0.812 609 E CB 0.067 29.804 29.700 0.062 0.000 0.743 609 E HN 0.070 nan 8.360 nan 0.000 0.453 610 V N 1.010 121.030 119.914 0.176 0.000 2.358 610 V HA -0.244 2.194 4.120 -2.803 0.000 0.246 610 V C 2.458 178.692 176.094 0.232 0.000 1.047 610 V CA 1.731 64.216 62.300 0.309 0.000 1.035 610 V CB -0.827 31.241 31.823 0.409 0.000 0.658 610 V HN 0.459 nan 8.190 nan 0.000 0.452 611 A N -0.174 122.776 122.820 0.218 0.000 1.902 611 A HA -0.234 2.405 4.320 -2.803 0.000 0.217 611 A C 2.300 179.854 177.584 -0.052 0.000 1.181 611 A CA 1.963 54.103 52.037 0.171 0.000 0.623 611 A CB -0.424 18.765 19.000 0.315 0.000 0.818 611 A HN 0.538 nan 8.150 nan 0.000 0.443 612 K N -0.251 120.077 120.400 -0.119 0.000 1.991 612 K HA -0.165 2.473 4.320 -2.803 0.000 0.212 612 K C 2.072 178.490 176.600 -0.304 0.000 1.049 612 K CA 1.555 57.718 56.287 -0.206 0.000 0.932 612 K CB -0.209 32.185 32.500 -0.176 0.000 0.717 612 K HN 0.198 nan 8.250 nan 0.000 0.441 613 K N 0.668 120.810 120.400 -0.429 0.000 2.113 613 K HA -0.141 2.497 4.320 -2.803 0.000 0.208 613 K C 1.973 178.028 176.600 -0.909 0.000 1.047 613 K CA 1.589 57.339 56.287 -0.895 0.000 0.928 613 K CB -0.252 31.269 32.500 -1.632 0.000 0.716 613 K HN 0.300 nan 8.250 nan 0.000 0.446 614 M N 0.172 119.464 119.600 -0.515 0.000 2.557 614 M HA -0.085 2.713 4.480 -2.803 0.000 0.259 614 M C -0.256 175.903 176.300 -0.235 0.000 1.086 614 M CA 0.406 55.533 55.300 -0.287 0.000 1.096 614 M CB -0.396 32.200 32.600 -0.007 0.000 1.424 614 M HN 0.080 nan 8.290 nan 0.000 0.488 615 D N 1.733 121.986 120.400 -0.246 0.000 2.812 615 D HA -0.149 2.810 4.640 -2.803 0.000 0.237 615 D C -1.193 175.031 176.300 -0.127 0.000 1.162 615 D CA 0.419 54.304 54.000 -0.192 0.000 0.740 615 D CB -0.648 40.037 40.800 -0.192 0.000 1.000 615 D HN 0.278 nan 8.370 nan 0.000 0.416 616 L N 0.553 121.710 121.223 -0.109 0.000 2.334 616 L HA 0.448 3.107 4.340 -2.803 0.000 0.270 616 L C 0.719 177.516 176.870 -0.121 0.000 1.018 616 L CA -1.153 53.658 54.840 -0.048 0.000 0.811 616 L CB 1.123 43.225 42.059 0.071 0.000 1.271 616 L HN 0.051 nan 8.230 nan 0.000 0.443 617 D N 2.079 122.440 120.400 -0.065 0.000 2.367 617 D HA 0.105 3.064 4.640 -2.803 0.000 0.255 617 D C 0.304 176.468 176.300 -0.228 0.000 1.300 617 D CA 0.311 54.248 54.000 -0.105 0.000 0.959 617 D CB 0.712 41.499 40.800 -0.020 0.000 1.064 617 D HN 0.364 nan 8.370 nan 0.000 0.509 618 M N 2.940 122.244 119.600 -0.492 0.000 2.530 618 M HA 0.163 2.962 4.480 -2.803 0.000 0.231 618 M C 1.623 177.675 176.300 -0.414 0.000 1.180 618 M CA -0.140 54.557 55.300 -1.005 0.000 0.985 618 M CB 0.476 32.288 32.600 -1.313 0.000 1.623 618 M HN 0.183 nan 8.290 nan 0.000 0.475 619 R N 1.522 121.921 120.500 -0.169 0.000 2.075 619 R HA 0.012 2.670 4.340 -2.803 0.000 0.226 619 R C 0.099 176.431 176.300 0.053 0.000 1.114 619 R CA 0.903 56.973 56.100 -0.051 0.000 0.972 619 R CB 0.140 30.416 30.300 -0.040 0.000 0.869 619 R HN 0.332 nan 8.270 nan 0.000 0.437 620 K N 0.127 120.595 120.400 0.113 0.000 2.376 620 K HA 0.240 2.878 4.320 -2.803 0.000 0.257 620 K C 0.516 177.270 176.600 0.256 0.000 0.939 620 K CA -0.363 56.015 56.287 0.153 0.000 0.809 620 K CB 1.914 34.471 32.500 0.096 0.000 1.121 620 K HN -0.126 nan 8.250 nan 0.000 0.425 621 T N -1.316 113.369 114.554 0.218 0.000 2.737 621 T HA -0.275 2.393 4.350 -2.803 0.000 0.269 621 T C 1.860 176.607 174.700 0.078 0.000 1.040 621 T CA 1.895 64.084 62.100 0.147 0.000 1.142 621 T CB -0.558 68.344 68.868 0.057 0.000 0.861 621 T HN 0.657 nan 8.240 nan 0.000 0.456 622 S N 1.737 117.486 115.700 0.082 0.000 2.584 622 S HA -0.045 2.743 4.470 -2.803 0.000 0.240 622 S C 2.011 176.656 174.600 0.075 0.000 0.975 622 S CA 0.822 59.056 58.200 0.056 0.000 0.949 622 S CB -0.945 62.283 63.200 0.047 0.000 0.761 622 S HN 0.814 nan 8.310 nan 0.000 0.536 623 S N 1.373 117.155 115.700 0.137 0.000 2.528 623 S HA 0.268 3.057 4.470 -2.803 0.000 0.219 623 S C 0.963 175.644 174.600 0.134 0.000 0.985 623 S CA 0.175 58.465 58.200 0.150 0.000 0.914 623 S CB -0.929 62.398 63.200 0.211 0.000 0.776 623 S HN 0.661 nan 8.310 nan 0.000 0.526 624 L N 0.891 122.154 121.223 0.066 0.000 3.843 624 L HA -0.183 2.475 4.340 -2.803 0.000 0.411 624 L C 1.694 178.555 176.870 -0.016 0.000 1.205 624 L CA 0.676 55.490 54.840 -0.042 0.000 0.945 624 L CB -2.518 39.535 42.059 -0.011 0.000 1.929 624 L HN 0.710 nan 8.230 nan 0.000 0.934 625 W N 0.147 121.465 121.300 0.030 0.000 2.338 625 W HA -0.171 2.807 4.660 -2.803 0.000 0.304 625 W C 1.778 178.328 176.519 0.051 0.000 1.212 625 W CA 1.444 58.811 57.345 0.037 0.000 1.264 625 W CB -0.843 28.632 29.460 0.026 0.000 1.142 625 W HN 0.273 nan 8.180 nan 0.000 0.512 626 K N 1.010 120.956 120.400 -0.758 0.000 2.063 626 K HA -0.187 2.451 4.320 -2.803 0.000 0.208 626 K C 1.530 178.000 176.600 -0.216 0.000 1.048 626 K CA 2.452 58.354 56.287 -0.640 0.000 0.928 626 K CB -0.401 31.550 32.500 -0.916 0.000 0.713 626 K HN 0.074 nan 8.250 nan 0.000 0.442 627 D N 0.592 120.881 120.400 -0.186 0.000 2.117 627 D HA -0.141 2.818 4.640 -2.803 0.000 0.198 627 D C 2.021 178.328 176.300 0.012 0.000 0.982 627 D CA 1.040 54.995 54.000 -0.075 0.000 0.828 627 D CB -0.030 40.730 40.800 -0.065 0.000 0.967 627 D HN 0.209 nan 8.370 nan 0.000 0.464 628 Q N 0.300 120.133 119.800 0.055 0.000 2.030 628 Q HA -0.149 2.509 4.340 -2.803 0.000 0.204 628 Q C 2.329 178.429 176.000 0.165 0.000 0.986 628 Q CA 1.499 57.374 55.803 0.120 0.000 0.843 628 Q CB -0.240 28.592 28.738 0.157 0.000 0.904 628 Q HN 0.308 nan 8.270 nan 0.000 0.420 629 A N 0.910 123.850 122.820 0.199 0.000 1.877 629 A HA -0.197 2.442 4.320 -2.803 0.000 0.216 629 A C 2.080 179.790 177.584 0.209 0.000 1.186 629 A CA 1.283 53.476 52.037 0.260 0.000 0.620 629 A CB -0.806 18.378 19.000 0.307 0.000 0.822 629 A HN 0.353 nan 8.150 nan 0.000 0.443 630 L N 0.216 121.513 121.223 0.123 0.000 1.997 630 L HA -0.205 2.453 4.340 -2.803 0.000 0.216 630 L C 2.436 179.358 176.870 0.087 0.000 1.074 630 L CA 2.382 57.270 54.840 0.081 0.000 0.763 630 L CB -0.685 41.378 42.059 0.007 0.000 0.890 630 L HN 0.194 nan 8.230 nan 0.000 0.434 631 V N -0.281 119.684 119.914 0.084 0.000 2.287 631 V HA -0.275 2.163 4.120 -2.803 0.000 0.248 631 V C 2.660 178.810 176.094 0.094 0.000 1.053 631 V CA 1.936 64.286 62.300 0.082 0.000 1.027 631 V CB -0.815 31.060 31.823 0.087 0.000 0.646 631 V HN 0.469 nan 8.190 nan 0.000 0.447 632 E N 0.117 120.412 120.200 0.159 0.000 2.038 632 E HA -0.206 2.462 4.350 -2.803 0.000 0.195 632 E C 2.181 178.827 176.600 0.075 0.000 1.000 632 E CA 1.608 58.120 56.400 0.188 0.000 0.803 632 E CB -0.500 29.413 29.700 0.355 0.000 0.750 632 E HN 0.575 nan 8.360 nan 0.000 0.448 633 I N 1.736 122.423 120.570 0.196 0.000 2.113 633 I HA -0.339 2.149 4.170 -2.803 0.000 0.242 633 I C 2.100 178.279 176.117 0.103 0.000 1.064 633 I CA 1.269 62.723 61.300 0.256 0.000 1.320 633 I CB -0.417 37.773 38.000 0.317 0.000 1.028 633 I HN 0.124 nan 8.210 nan 0.000 0.406 634 N N 0.602 119.331 118.700 0.049 0.000 2.381 634 N HA -0.071 2.987 4.740 -2.803 0.000 0.182 634 N C 1.937 177.414 175.510 -0.056 0.000 1.025 634 N CA 1.109 54.153 53.050 -0.009 0.000 0.888 634 N CB 0.052 38.533 38.487 -0.010 0.000 0.965 634 N HN 0.403 nan 8.380 nan 0.000 0.438 635 I N 1.184 121.686 120.570 -0.114 0.000 2.315 635 I HA -0.206 2.283 4.170 -2.803 0.000 0.248 635 I C 2.404 178.335 176.117 -0.311 0.000 1.117 635 I CA 0.530 61.703 61.300 -0.212 0.000 1.404 635 I CB -0.136 37.683 38.000 -0.302 0.000 1.071 635 I HN 0.049 nan 8.210 nan 0.000 0.419 636 A N 0.441 122.999 122.820 -0.436 0.000 1.858 636 A HA -0.169 2.469 4.320 -2.803 0.000 0.216 636 A C 2.406 179.981 177.584 -0.016 0.000 1.190 636 A CA 1.785 53.585 52.037 -0.394 0.000 0.617 636 A CB -1.062 17.552 19.000 -0.643 0.000 0.827 636 A HN 0.199 nan 8.150 nan 0.000 0.443 637 V N 0.366 120.302 119.914 0.037 0.000 2.231 637 V HA -0.343 2.096 4.120 -2.803 0.000 0.250 637 V C 2.623 178.737 176.094 0.034 0.000 1.058 637 V CA 2.356 64.691 62.300 0.057 0.000 1.022 637 V CB -0.924 30.830 31.823 -0.115 0.000 0.640 637 V HN 0.591 nan 8.190 nan 0.000 0.445 638 L N -1.424 119.772 121.223 -0.045 0.000 2.083 638 L HA -0.225 2.433 4.340 -2.803 0.000 0.209 638 L C 2.487 179.391 176.870 0.057 0.000 1.083 638 L CA 2.079 56.904 54.840 -0.025 0.000 0.752 638 L CB -0.776 41.262 42.059 -0.034 0.000 0.899 638 L HN 0.473 nan 8.230 nan 0.000 0.433 639 Y N 0.630 120.885 120.300 -0.075 0.000 2.145 639 Y HA -0.241 2.627 4.550 -2.802 0.000 0.286 639 Y C 2.755 178.651 175.900 -0.007 0.000 1.145 639 Y CA 1.674 59.722 58.100 -0.087 0.000 1.148 639 Y CB -0.322 38.012 38.460 -0.210 0.000 0.981 639 Y HN 0.038 nan 8.280 nan 0.000 0.507 640 S N 0.321 115.973 115.700 -0.081 0.000 2.356 640 S HA -0.170 2.618 4.470 -2.803 0.000 0.223 640 S C 1.783 176.342 174.600 -0.067 0.000 1.032 640 S CA 1.595 59.725 58.200 -0.117 0.000 1.005 640 S CB -0.753 62.517 63.200 0.116 0.000 0.867 640 S HN 0.444 nan 8.310 nan 0.000 0.449 641 F N 1.956 121.832 119.950 -0.123 0.000 2.102 641 F HA -0.109 2.736 4.527 -2.804 0.000 0.298 641 F C 2.674 178.404 175.800 -0.117 0.000 1.105 641 F CA 1.139 59.089 58.000 -0.083 0.000 1.239 641 F CB -0.809 38.169 39.000 -0.036 0.000 0.991 641 F HN 0.219 nan 8.300 nan 0.000 0.474 642 Q N -0.651 119.180 119.800 0.052 0.000 2.124 642 Q HA -0.164 2.494 4.340 -2.803 0.000 0.202 642 Q C 2.354 178.277 176.000 -0.127 0.000 0.977 642 Q CA 1.823 57.602 55.803 -0.039 0.000 0.850 642 Q CB -0.399 28.314 28.738 -0.042 0.000 0.901 642 Q HN 0.273 nan 8.270 nan 0.000 0.429 643 S N 1.062 116.609 115.700 -0.255 0.000 2.382 643 S HA -0.119 2.669 4.470 -2.803 0.000 0.228 643 S C 0.940 175.427 174.600 -0.188 0.000 1.027 643 S CA 1.272 59.296 58.200 -0.293 0.000 0.991 643 S CB -0.095 62.784 63.200 -0.536 0.000 0.823 643 S HN 0.329 nan 8.310 nan 0.000 0.469 644 D N 0.534 120.826 120.400 -0.180 0.000 2.328 644 D HA 0.174 3.132 4.640 -2.803 0.000 0.226 644 D C 0.002 176.229 176.300 -0.121 0.000 1.066 644 D CA 0.144 54.053 54.000 -0.152 0.000 0.861 644 D CB -0.113 40.569 40.800 -0.197 0.000 0.912 644 D HN 0.160 nan 8.370 nan 0.000 0.521 645 K N -0.680 119.661 120.400 -0.099 0.000 3.148 645 K HA -0.138 2.501 4.320 -2.803 0.000 0.267 645 K C -0.916 175.645 176.600 -0.065 0.000 0.996 645 K CA 0.209 56.452 56.287 -0.073 0.000 0.737 645 K CB -1.559 30.900 32.500 -0.069 0.000 1.308 645 K HN 0.017 nan 8.250 nan 0.000 0.470 646 V N 0.883 120.766 119.914 -0.051 0.000 2.435 646 V HA 0.213 2.651 4.120 -2.803 0.000 0.290 646 V C 0.783 176.942 176.094 0.109 0.000 1.030 646 V CA -0.798 61.495 62.300 -0.012 0.000 0.881 646 V CB 1.981 33.706 31.823 -0.164 0.000 0.983 646 V HN 0.300 nan 8.190 nan 0.000 0.445 647 T N 6.457 121.042 114.554 0.052 0.000 2.934 647 T HA 0.428 3.096 4.350 -2.803 0.000 0.306 647 T C -0.239 174.533 174.700 0.119 0.000 1.042 647 T CA 0.849 62.916 62.100 -0.056 0.000 1.145 647 T CB 0.055 68.743 68.868 -0.301 0.000 0.982 647 T HN 0.586 nan 8.240 nan 0.000 0.544 648 I N 2.261 122.840 120.570 0.015 0.000 2.882 648 I HA 0.603 3.092 4.170 -2.803 0.000 0.298 648 I C -1.730 174.406 176.117 0.033 0.000 1.462 648 I CA -0.895 60.452 61.300 0.078 0.000 1.000 648 I CB 1.862 39.833 38.000 -0.048 0.000 1.340 648 I HN 0.446 nan 8.210 nan 0.000 0.462 649 V N 5.965 125.948 119.914 0.115 0.000 2.760 649 V HA 0.474 2.912 4.120 -2.803 0.000 0.309 649 V C -1.129 175.006 176.094 0.067 0.000 1.077 649 V CA -0.435 61.930 62.300 0.107 0.000 0.910 649 V CB 2.086 34.050 31.823 0.234 0.000 1.008 649 V HN 0.813 nan 8.190 nan 0.000 0.424 650 D N 5.329 125.746 120.400 0.028 0.000 2.344 650 D HA 0.099 3.057 4.640 -2.803 0.000 0.244 650 D C 0.993 177.276 176.300 -0.027 0.000 1.134 650 D CA -0.151 53.844 54.000 -0.008 0.000 0.930 650 D CB 0.779 41.538 40.800 -0.069 0.000 1.175 650 D HN 0.820 nan 8.370 nan 0.000 0.437 651 H N 0.467 119.459 119.070 -0.129 0.000 2.456 651 H HA -0.160 2.714 4.556 -2.803 0.000 0.296 651 H C 1.225 176.458 175.328 -0.159 0.000 1.079 651 H CA 1.186 57.129 56.048 -0.176 0.000 1.322 651 H CB -0.621 28.977 29.762 -0.274 0.000 1.388 651 H HN 0.523 nan 8.280 nan 0.000 0.538 652 H N 0.685 119.575 119.070 -0.301 0.000 2.326 652 H HA -0.068 2.807 4.556 -2.803 0.000 0.301 652 H C 2.507 177.816 175.328 -0.031 0.000 1.081 652 H CA 1.462 57.420 56.048 -0.150 0.000 1.334 652 H CB -0.208 29.425 29.762 -0.214 0.000 1.385 652 H HN 0.402 nan 8.280 nan 0.000 0.504 653 S N 0.454 116.207 115.700 0.088 0.000 2.368 653 S HA -0.090 2.698 4.470 -2.803 0.000 0.224 653 S C 2.415 177.083 174.600 0.114 0.000 1.029 653 S CA 1.085 59.338 58.200 0.089 0.000 0.988 653 S CB -0.274 62.966 63.200 0.067 0.000 0.838 653 S HN 0.460 nan 8.310 nan 0.000 0.462 654 A N 0.930 123.818 122.820 0.114 0.000 1.902 654 A HA -0.081 2.558 4.320 -2.803 0.000 0.217 654 A C 2.482 180.165 177.584 0.165 0.000 1.181 654 A CA 2.410 54.535 52.037 0.147 0.000 0.623 654 A CB -1.641 17.437 19.000 0.129 0.000 0.818 654 A HN 0.784 nan 8.150 nan 0.000 0.443 655 T N -2.289 112.346 114.554 0.136 0.000 2.904 655 T HA -0.118 2.550 4.350 -2.803 0.000 0.267 655 T C 1.737 176.564 174.700 0.212 0.000 1.059 655 T CA 1.391 63.592 62.100 0.168 0.000 1.137 655 T CB -0.319 68.619 68.868 0.116 0.000 0.879 655 T HN 0.602 nan 8.240 nan 0.000 0.467 656 E N 1.028 121.329 120.200 0.168 0.000 2.110 656 E HA -0.139 2.529 4.350 -2.803 0.000 0.193 656 E C 2.314 179.007 176.600 0.154 0.000 0.988 656 E CA 1.216 57.705 56.400 0.148 0.000 0.804 656 E CB -0.228 29.540 29.700 0.113 0.000 0.745 656 E HN 0.530 nan 8.360 nan 0.000 0.458 657 S N 0.128 115.930 115.700 0.170 0.000 2.356 657 S HA -0.148 2.640 4.470 -2.803 0.000 0.223 657 S C 1.484 176.209 174.600 0.208 0.000 1.032 657 S CA 1.094 59.397 58.200 0.171 0.000 1.005 657 S CB -0.430 62.878 63.200 0.180 0.000 0.867 657 S HN 0.377 nan 8.310 nan 0.000 0.449 658 F N 2.256 122.279 119.950 0.120 0.000 2.171 658 F HA -0.096 2.749 4.527 -2.803 0.000 0.300 658 F C 1.838 177.737 175.800 0.165 0.000 1.090 658 F CA 0.969 59.061 58.000 0.154 0.000 1.293 658 F CB -0.219 38.850 39.000 0.115 0.000 1.013 658 F HN 0.119 nan 8.300 nan 0.000 0.486 659 I N 0.535 121.192 120.570 0.145 0.000 2.226 659 I HA -0.297 2.191 4.170 -2.803 0.000 0.245 659 I C 2.426 178.528 176.117 -0.025 0.000 1.100 659 I CA 1.486 62.816 61.300 0.050 0.000 1.374 659 I CB -1.344 36.726 38.000 0.116 0.000 1.057 659 I HN 0.202 nan 8.210 nan 0.000 0.413 660 K N 0.279 120.693 120.400 0.025 0.000 2.032 660 K HA -0.284 2.354 4.320 -2.803 0.000 0.209 660 K C 2.370 178.965 176.600 -0.009 0.000 1.048 660 K CA 1.840 58.139 56.287 0.020 0.000 0.927 660 K CB -0.284 32.248 32.500 0.054 0.000 0.712 660 K HN 0.274 nan 8.250 nan 0.000 0.441 661 H N 0.434 119.431 119.070 -0.121 0.000 2.319 661 H HA -0.090 2.785 4.556 -2.802 0.000 0.299 661 H C 2.019 177.211 175.328 -0.227 0.000 1.092 661 H CA 2.384 58.332 56.048 -0.168 0.000 1.302 661 H CB -0.126 29.506 29.762 -0.218 0.000 1.373 661 H HN 0.170 nan 8.280 nan 0.000 0.497 662 M N 0.081 119.388 119.600 -0.490 0.000 2.080 662 M HA -0.185 2.614 4.480 -2.803 0.000 0.260 662 M C 2.164 178.419 176.300 -0.074 0.000 1.068 662 M CA 2.152 57.240 55.300 -0.353 0.000 1.109 662 M CB -0.124 32.327 32.600 -0.248 0.000 1.342 662 M HN 0.475 nan 8.290 nan 0.000 0.405 663 E N -0.043 120.109 120.200 -0.079 0.000 2.085 663 E HA -0.198 2.471 4.350 -2.803 0.000 0.194 663 E C 1.666 178.261 176.600 -0.009 0.000 0.994 663 E CA 1.148 57.538 56.400 -0.017 0.000 0.801 663 E CB -0.333 29.348 29.700 -0.031 0.000 0.743 663 E HN 0.545 nan 8.360 nan 0.000 0.453 664 N N 1.001 119.661 118.700 -0.067 0.000 2.120 664 N HA -0.141 2.917 4.740 -2.803 0.000 0.188 664 N C 1.666 177.119 175.510 -0.095 0.000 1.024 664 N CA 0.908 53.925 53.050 -0.055 0.000 0.852 664 N CB -0.165 38.306 38.487 -0.027 0.000 1.003 664 N HN 0.188 nan 8.380 nan 0.000 0.424 665 E N 0.099 120.163 120.200 -0.228 0.000 2.106 665 E HA -0.110 2.558 4.350 -2.803 0.000 0.192 665 E C 1.780 178.245 176.600 -0.224 0.000 0.984 665 E CA 0.634 56.862 56.400 -0.286 0.000 0.806 665 E CB -0.327 29.076 29.700 -0.495 0.000 0.750 665 E HN 0.490 nan 8.360 nan 0.000 0.458 666 Y N 1.408 121.616 120.300 -0.153 0.000 2.200 666 Y HA -0.170 2.698 4.550 -2.803 0.000 0.290 666 Y C 2.661 178.522 175.900 -0.065 0.000 1.137 666 Y CA 1.895 59.941 58.100 -0.089 0.000 1.163 666 Y CB -0.062 38.356 38.460 -0.071 0.000 0.988 666 Y HN 0.069 nan 8.280 nan 0.000 0.518 667 R N -1.258 119.283 120.500 0.069 0.000 2.093 667 R HA -0.056 2.603 4.340 -2.803 0.000 0.224 667 R C 1.680 177.977 176.300 -0.005 0.000 1.101 667 R CA 1.823 57.942 56.100 0.033 0.000 0.979 667 R CB -1.158 29.158 30.300 0.026 0.000 0.877 667 R HN 0.242 nan 8.270 nan 0.000 0.441 668 C N -0.324 118.961 119.300 -0.025 0.000 2.634 668 C HA 0.350 3.128 4.460 -2.803 0.000 0.268 668 C C 2.208 177.166 174.990 -0.052 0.000 1.322 668 C CA -0.140 58.863 59.018 -0.025 0.000 1.737 668 C CB -0.583 27.157 27.740 -0.001 0.000 1.976 668 C HN 0.553 nan 8.230 nan 0.000 0.547 669 R N -0.287 120.152 120.500 -0.102 0.000 2.544 669 R HA 0.258 2.917 4.340 -2.803 0.000 0.303 669 R C 1.299 177.495 176.300 -0.175 0.000 0.939 669 R CA 0.857 56.876 56.100 -0.134 0.000 1.102 669 R CB 0.489 30.686 30.300 -0.173 0.000 1.440 669 R HN 0.385 nan 8.270 nan 0.000 0.532 670 G N 0.105 108.793 108.800 -0.188 0.000 2.136 670 G HA2 -0.154 2.125 3.960 -2.803 0.000 0.242 670 G HA3 -0.154 2.125 3.960 -2.803 0.000 0.242 670 G C 0.151 174.810 174.900 -0.401 0.000 0.989 670 G CA 0.137 45.113 45.100 -0.207 0.000 0.682 670 G HN 0.817 nan 8.290 nan 0.000 0.522 671 G N -2.423 105.946 108.800 -0.718 0.000 2.356 671 G HA2 0.530 2.809 3.960 -2.803 0.000 0.300 671 G HA3 0.530 2.809 3.960 -2.803 0.000 0.300 671 G C -0.806 173.637 174.900 -0.761 0.000 1.331 671 G CA 0.486 44.883 45.100 -1.172 0.000 0.905 671 G HN 1.954 nan 8.290 nan 0.000 0.587 672 C N 2.065 121.074 119.300 -0.484 0.000 2.968 672 C HA 0.622 3.401 4.460 -2.803 0.000 0.389 672 C C -2.572 172.325 174.990 -0.156 0.000 1.068 672 C CA -0.986 57.888 59.018 -0.240 0.000 1.272 672 C CB 0.912 28.522 27.740 -0.216 0.000 1.711 672 C HN 0.731 nan 8.230 nan 0.000 0.501 673 P HA 0.384 nan 4.420 nan 0.000 0.267 673 P C -0.585 176.600 177.300 -0.192 0.000 1.209 673 P CA 0.676 63.359 63.100 -0.696 0.000 0.763 673 P CB 1.029 32.166 31.700 -0.939 0.000 0.816 674 A N 2.629 125.408 122.820 -0.068 0.000 2.488 674 A HA 0.405 3.043 4.320 -2.803 0.000 0.298 674 A C -1.069 176.570 177.584 0.091 0.000 1.044 674 A CA -0.551 51.549 52.037 0.105 0.000 0.693 674 A CB 1.292 20.494 19.000 0.337 0.000 1.272 674 A HN 0.439 nan 8.150 nan 0.000 0.402 675 D N 2.063 122.505 120.400 0.070 0.000 2.467 675 D HA 0.145 3.103 4.640 -2.803 0.000 0.220 675 D C 0.831 177.255 176.300 0.206 0.000 1.103 675 D CA -0.537 53.537 54.000 0.124 0.000 0.886 675 D CB 0.214 41.043 40.800 0.049 0.000 1.025 675 D HN 0.586 nan 8.370 nan 0.000 0.514 676 W N 3.729 125.063 121.300 0.055 0.000 2.305 676 W HA -0.303 2.675 4.660 -2.802 0.000 0.308 676 W C 1.698 178.248 176.519 0.051 0.000 1.226 676 W CA 1.405 58.771 57.345 0.034 0.000 1.253 676 W CB -0.005 29.456 29.460 0.002 0.000 1.146 676 W HN 0.303 nan 8.180 nan 0.000 0.507 677 V N -0.704 119.500 119.914 0.484 0.000 2.469 677 V HA -0.314 2.125 4.120 -2.803 0.000 0.251 677 V C 1.517 177.719 176.094 0.180 0.000 1.064 677 V CA 2.079 64.604 62.300 0.375 0.000 1.066 677 V CB -0.920 31.130 31.823 0.378 0.000 0.667 677 V HN 0.312 nan 8.190 nan 0.000 0.461 678 W N -1.455 119.829 121.300 -0.026 0.000 2.762 678 W HA 0.247 3.224 4.660 -2.804 0.000 0.265 678 W C 2.162 178.573 176.519 -0.181 0.000 1.263 678 W CA -0.103 57.195 57.345 -0.077 0.000 1.411 678 W CB -0.075 29.361 29.460 -0.040 0.000 1.065 678 W HN 0.072 nan 8.180 nan 0.000 0.609 679 I N 0.008 120.543 120.570 -0.057 0.000 2.315 679 I HA -0.095 2.393 4.170 -2.803 0.000 0.248 679 I C 0.670 176.581 176.117 -0.344 0.000 1.117 679 I CA 0.864 62.000 61.300 -0.274 0.000 1.404 679 I CB -1.570 36.185 38.000 -0.408 0.000 1.071 679 I HN -0.413 nan 8.210 nan 0.000 0.419 680 V N 3.855 123.474 119.914 -0.493 0.000 2.521 680 V HA 0.080 2.518 4.120 -2.803 0.000 0.286 680 V C -1.907 174.001 176.094 -0.311 0.000 1.034 680 V CA -1.101 60.898 62.300 -0.501 0.000 1.045 680 V CB 0.021 31.313 31.823 -0.885 0.000 0.974 680 V HN 0.133 nan 8.190 nan 0.000 0.480 681 P HA 0.094 nan 4.420 nan 0.000 0.267 681 P C -1.797 175.364 177.300 -0.232 0.000 1.200 681 P CA -1.027 61.938 63.100 -0.224 0.000 0.772 681 P CB 0.026 31.593 31.700 -0.223 0.000 0.855 682 P HA -0.028 nan 4.420 nan 0.000 0.239 682 P C -0.040 177.141 177.300 -0.197 0.000 1.184 682 P CA 1.179 64.154 63.100 -0.208 0.000 0.760 682 P CB -0.022 31.552 31.700 -0.211 0.000 0.884 683 M N -4.947 114.500 119.600 -0.255 0.000 2.531 683 M HA 0.515 3.313 4.480 -2.803 0.000 0.286 683 M C -0.274 175.900 176.300 -0.210 0.000 1.232 683 M CA -0.642 54.521 55.300 -0.228 0.000 0.877 683 M CB 1.990 34.429 32.600 -0.269 0.000 1.726 683 M HN -0.360 nan 8.290 nan 0.000 0.463 684 S N 0.537 116.172 115.700 -0.109 0.000 3.473 684 S HA -0.191 2.597 4.470 -2.803 0.000 0.339 684 S C 1.160 175.727 174.600 -0.055 0.000 1.148 684 S CA 0.961 59.138 58.200 -0.039 0.000 0.969 684 S CB -2.053 61.193 63.200 0.076 0.000 0.936 684 S HN 1.273 nan 8.310 nan 0.000 0.530 685 G N 2.419 111.163 108.800 -0.093 0.000 2.766 685 G HA2 -0.394 1.885 3.960 -2.803 0.000 0.222 685 G HA3 -0.394 1.885 3.960 -2.803 0.000 0.222 685 G C 1.477 176.274 174.900 -0.171 0.000 1.225 685 G CA 1.904 46.967 45.100 -0.062 0.000 0.784 685 G HN 1.389 nan 8.290 nan 0.000 0.631 686 S N 0.815 116.128 115.700 -0.645 0.000 2.547 686 S HA 0.022 2.810 4.470 -2.803 0.000 0.235 686 S C 2.148 176.706 174.600 -0.071 0.000 0.980 686 S CA 1.108 58.803 58.200 -0.841 0.000 0.941 686 S CB -0.440 62.015 63.200 -1.242 0.000 0.763 686 S HN 0.800 nan 8.310 nan 0.000 0.532 687 I N 0.641 121.217 120.570 0.009 0.000 3.793 687 I HA 0.214 2.702 4.170 -2.803 0.000 0.315 687 I C 0.497 176.748 176.117 0.224 0.000 1.275 687 I CA -0.201 61.181 61.300 0.138 0.000 1.214 687 I CB -0.721 37.359 38.000 0.134 0.000 1.018 687 I HN 0.216 nan 8.210 nan 0.000 0.439 688 T N -1.460 113.220 114.554 0.209 0.000 2.902 688 T HA 0.437 3.105 4.350 -2.803 0.000 0.283 688 T C -1.485 173.385 174.700 0.284 0.000 1.009 688 T CA -1.909 60.328 62.100 0.229 0.000 1.051 688 T CB 1.746 70.699 68.868 0.141 0.000 0.999 688 T HN -0.092 nan 8.240 nan 0.000 0.474 689 P HA -0.098 nan 4.420 nan 0.000 0.218 689 P C 1.803 179.302 177.300 0.332 0.000 1.149 689 P CA 1.080 64.372 63.100 0.319 0.000 0.817 689 P CB -0.342 31.491 31.700 0.223 0.000 0.785 690 V N -3.754 116.298 119.914 0.230 0.000 2.720 690 V HA -0.191 2.247 4.120 -2.803 0.000 0.256 690 V C 2.370 178.540 176.094 0.128 0.000 1.082 690 V CA 1.186 63.585 62.300 0.166 0.000 1.101 690 V CB -2.261 29.578 31.823 0.027 0.000 0.693 690 V HN -0.112 nan 8.190 nan 0.000 0.479 691 F N 1.808 121.742 119.950 -0.026 0.000 2.161 691 F HA -0.165 2.680 4.527 -2.803 0.000 0.300 691 F C 2.459 178.379 175.800 0.200 0.000 1.089 691 F CA 2.241 60.239 58.000 -0.003 0.000 1.282 691 F CB -0.239 38.634 39.000 -0.212 0.000 1.010 691 F HN 0.279 nan 8.300 nan 0.000 0.485 692 H N -1.046 118.350 119.070 0.543 0.000 2.539 692 H HA 0.097 2.971 4.556 -2.803 0.000 0.267 692 H C 0.319 175.891 175.328 0.407 0.000 0.982 692 H CA 0.192 56.515 56.048 0.460 0.000 1.146 692 H CB -0.168 29.851 29.762 0.428 0.000 1.382 692 H HN 0.251 nan 8.280 nan 0.000 0.577 693 Q N 2.096 122.167 119.800 0.453 0.000 2.331 693 Q HA 0.133 2.791 4.340 -2.803 0.000 0.257 693 Q C -0.536 175.692 176.000 0.380 0.000 0.957 693 Q CA -0.301 55.719 55.803 0.362 0.000 0.923 693 Q CB 0.614 29.534 28.738 0.303 0.000 1.212 693 Q HN 0.230 nan 8.270 nan 0.000 0.443 694 E N 3.495 123.864 120.200 0.282 0.000 2.392 694 E HA 0.208 2.876 4.350 -2.803 0.000 0.264 694 E C -0.532 176.201 176.600 0.221 0.000 1.024 694 E CA 0.386 56.915 56.400 0.215 0.000 0.903 694 E CB 0.735 30.541 29.700 0.177 0.000 0.963 694 E HN 0.605 nan 8.360 nan 0.000 0.432 695 M N 2.641 122.381 119.600 0.233 0.000 2.501 695 M HA 0.387 3.185 4.480 -2.803 0.000 0.293 695 M C -1.092 175.327 176.300 0.198 0.000 1.192 695 M CA -0.671 54.783 55.300 0.256 0.000 0.886 695 M CB 1.767 34.569 32.600 0.337 0.000 1.710 695 M HN 0.238 nan 8.290 nan 0.000 0.457 696 L N 1.987 123.340 121.223 0.217 0.000 2.313 696 L HA 0.502 3.161 4.340 -2.803 0.000 0.283 696 L C -0.448 176.511 176.870 0.148 0.000 1.013 696 L CA -0.373 54.596 54.840 0.215 0.000 0.816 696 L CB 1.562 43.803 42.059 0.302 0.000 1.236 696 L HN 0.710 nan 8.230 nan 0.000 0.419 697 N N 2.936 121.712 118.700 0.126 0.000 2.400 697 N HA 0.561 3.619 4.740 -2.803 0.000 0.288 697 N C -1.740 173.838 175.510 0.113 0.000 1.024 697 N CA -0.408 52.644 53.050 0.003 0.000 0.894 697 N CB 1.342 39.853 38.487 0.039 0.000 1.173 697 N HN 0.472 nan 8.380 nan 0.000 0.487 698 Y N -0.140 120.179 120.300 0.033 0.000 2.641 698 Y HA 0.447 3.316 4.550 -2.803 0.000 0.333 698 Y C -1.355 174.549 175.900 0.006 0.000 1.174 698 Y CA -1.335 56.780 58.100 0.024 0.000 1.057 698 Y CB 0.756 39.242 38.460 0.044 0.000 1.322 698 Y HN 0.202 nan 8.280 nan 0.000 0.457 699 R N 2.694 123.301 120.500 0.177 0.000 2.229 699 R HA 0.636 3.295 4.340 -2.803 0.000 0.332 699 R C -1.345 175.018 176.300 0.105 0.000 0.989 699 R CA -0.622 55.525 56.100 0.078 0.000 0.842 699 R CB 1.262 31.586 30.300 0.040 0.000 1.119 699 R HN 0.694 nan 8.270 nan 0.000 0.456 700 L N 1.822 123.083 121.223 0.063 0.000 2.333 700 L HA 0.542 3.200 4.340 -2.803 0.000 0.269 700 L C 0.543 177.418 176.870 0.007 0.000 1.010 700 L CA -0.915 53.958 54.840 0.056 0.000 0.818 700 L CB 2.192 44.289 42.059 0.064 0.000 1.306 700 L HN 0.627 nan 8.230 nan 0.000 0.430 701 T N -1.142 113.424 114.554 0.019 0.000 2.918 701 T HA 0.609 3.277 4.350 -2.803 0.000 0.286 701 T C -2.671 172.059 174.700 0.050 0.000 1.026 701 T CA -2.268 59.835 62.100 0.004 0.000 1.031 701 T CB 1.695 70.570 68.868 0.013 0.000 1.046 701 T HN 0.196 nan 8.240 nan 0.000 0.479 702 P HA 0.316 nan 4.420 nan 0.000 0.269 702 P C -0.477 176.726 177.300 -0.162 0.000 1.217 702 P CA -0.173 62.875 63.100 -0.086 0.000 0.783 702 P CB 0.483 32.110 31.700 -0.121 0.000 0.898 703 S N -0.060 115.497 115.700 -0.238 0.000 2.656 703 S HA 0.668 3.457 4.470 -2.803 0.000 0.273 703 S C -1.464 172.911 174.600 -0.376 0.000 1.168 703 S CA -0.814 57.229 58.200 -0.262 0.000 0.817 703 S CB 0.792 63.919 63.200 -0.121 0.000 1.146 703 S HN 0.144 nan 8.310 nan 0.000 0.475 704 F N 1.126 121.013 119.950 -0.105 0.000 2.458 704 F HA 0.622 3.466 4.527 -2.804 0.000 0.336 704 F C 0.646 176.344 175.800 -0.171 0.000 1.114 704 F CA -0.379 57.558 58.000 -0.105 0.000 0.987 704 F CB 1.663 40.589 39.000 -0.124 0.000 1.130 704 F HN 0.499 nan 8.300 nan 0.000 0.458 705 E N 2.254 122.479 120.200 0.041 0.000 2.336 705 E HA 0.290 2.958 4.350 -2.803 0.000 0.267 705 E C -1.246 175.309 176.600 -0.076 0.000 0.906 705 E CA -0.884 55.467 56.400 -0.081 0.000 0.781 705 E CB 2.201 31.892 29.700 -0.015 0.000 1.261 705 E HN 0.496 nan 8.360 nan 0.000 0.436 706 Y N 0.881 121.188 120.300 0.011 0.000 2.314 706 Y HA 0.152 3.020 4.550 -2.804 0.000 0.334 706 Y C 1.057 176.942 175.900 -0.026 0.000 1.266 706 Y CA -0.059 58.033 58.100 -0.013 0.000 1.391 706 Y CB 0.991 39.433 38.460 -0.030 0.000 1.306 706 Y HN 0.314 nan 8.280 nan 0.000 0.558 707 Q N 0.760 120.641 119.800 0.135 0.000 2.482 707 Q HA 0.527 3.186 4.340 -2.803 0.000 0.286 707 Q C -3.162 172.792 176.000 -0.078 0.000 1.007 707 Q CA -2.395 53.417 55.803 0.016 0.000 0.801 707 Q CB 1.710 30.447 28.738 -0.001 0.000 1.455 707 Q HN 0.303 nan 8.270 nan 0.000 0.398 708 P HA 0.080 nan 4.420 nan 0.000 0.268 708 P C -1.006 176.057 177.300 -0.396 0.000 1.205 708 P CA 0.058 63.023 63.100 -0.225 0.000 0.771 708 P CB 0.381 31.973 31.700 -0.179 0.000 0.858 709 D N 4.784 124.822 120.400 -0.604 0.000 2.493 709 D HA -0.042 2.916 4.640 -2.803 0.000 0.240 709 D C -1.027 174.619 176.300 -1.091 0.000 1.142 709 D CA -0.773 52.554 54.000 -1.122 0.000 0.872 709 D CB 0.459 40.086 40.800 -1.955 0.000 1.173 709 D HN 0.282 nan 8.370 nan 0.000 0.467 710 P HA -0.178 nan 4.420 nan 0.000 0.216 710 P C 1.337 178.171 177.300 -0.778 0.000 1.153 710 P CA 1.334 63.868 63.100 -0.944 0.000 0.858 710 P CB -0.245 30.591 31.700 -1.441 0.000 0.789 711 W N 0.388 121.206 121.300 -0.803 0.000 2.747 711 W HA 0.074 3.048 4.660 -2.809 0.000 0.244 711 W C 0.403 176.932 176.519 0.016 0.000 1.270 711 W CA 0.065 57.272 57.345 -0.231 0.000 1.333 711 W CB -1.760 27.696 29.460 -0.007 0.000 1.139 711 W HN -0.116 nan 8.180 nan 0.000 0.662 712 N N 0.018 118.615 118.700 -0.171 0.000 2.291 712 N HA 0.115 3.173 4.740 -2.803 0.000 0.244 712 N C 0.171 175.654 175.510 -0.044 0.000 1.216 712 N CA 0.519 53.540 53.050 -0.049 0.000 0.879 712 N CB 0.909 39.302 38.487 -0.157 0.000 1.167 712 N HN 0.168 nan 8.380 nan 0.000 0.515 713 T N -2.398 112.149 114.554 -0.011 0.000 3.231 713 T HA -0.017 2.651 4.350 -2.803 0.000 0.269 713 T C -0.117 174.638 174.700 0.093 0.000 0.849 713 T CA -0.279 61.825 62.100 0.008 0.000 0.837 713 T CB 0.535 69.364 68.868 -0.065 0.000 1.254 713 T HN 0.192 nan 8.240 nan 0.000 0.640 714 H N 3.620 122.703 119.070 0.022 0.000 2.848 714 H HA 0.411 3.288 4.556 -2.799 0.000 0.317 714 H C 0.074 175.449 175.328 0.079 0.000 1.046 714 H CA -0.364 55.686 56.048 0.004 0.000 1.470 714 H CB 0.560 30.287 29.762 -0.059 0.000 1.483 714 H HN 0.112 nan 8.280 nan 0.000 0.548 715 V N 4.194 123.870 119.914 -0.397 0.000 2.258 715 V HA 0.228 2.666 4.120 -2.803 0.000 0.258 715 V C -0.018 175.753 176.094 -0.539 0.000 1.121 715 V CA -1.184 60.964 62.300 -0.254 0.000 0.942 715 V CB -1.193 30.581 31.823 -0.082 0.000 1.170 715 V HN 0.583 nan 8.190 nan 0.000 0.487 716 W N 0.000 120.972 121.300 -0.546 0.000 2.388 716 W HA 0.000 2.976 4.660 -2.806 0.000 0.303 716 W CA 0.000 57.155 57.345 -0.317 0.000 1.226 716 W CB 0.000 29.418 29.460 -0.069 0.000 1.126 716 W HN 0.000 nan 8.180 nan 0.000 0.535