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 1qwc_1_A DATA FIRST_RESID 297 DATA SEQUENCE GPRFLKVKNW ETDVVLTDTL HLKSTLETGC TEHICMGSIM LPSQHTRKPE DATA SEQUENCE DVRTKDQLFP LAKEFLDQYY SSIKRFGSKA HMDRLEEVNK EIESTSTYQL DATA SEQUENCE KDTELIYGAK HAWRNASRCV GRIQWSKLQV FDARDCTTAH GMFNYICNHV DATA SEQUENCE KYATNKGNLR SAITIFPQRT DGKHDFRVWN SQLIRYAGYK QPDGSTLGDP DATA SEQUENCE ANVQFTEICI QQGWKAPRGR FDVLPLLLQA NGNDPELFQI PPELVLEVPI DATA SEQUENCE RHPKFDWFKD LGLKWYGLPA VSNMLLEIGG LEFSACPFSG WYMGTEIGVR DATA SEQUENCE DYCDNSRYNI LEEVAKKMDL DMRKTSSLWK DQALVEINIA VLYSFQSDKV DATA SEQUENCE TIVDHHSATE SFIKHMENEY RCRGGCPADW VWIVPPMSGS ITPVFHQEML DATA SEQUENCE NYRLTPSFEY QPDPWNTHVW 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 297 G HA2 0.000 nan 3.960 nan 0.000 0.244 297 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 297 G C 0.000 174.876 174.900 -0.040 0.000 0.946 297 G CA 0.000 45.094 45.100 -0.011 0.000 0.502 298 P HA 0.176 nan 4.420 nan 0.000 0.228 298 P C 1.003 178.234 177.300 -0.115 0.000 1.166 298 P CA 0.575 63.603 63.100 -0.120 0.000 0.812 298 P CB 0.507 32.101 31.700 -0.177 0.000 0.857 299 R N -2.000 118.424 120.500 -0.126 0.000 2.258 299 R HA 0.121 4.463 4.340 0.002 0.000 0.188 299 R C -0.394 176.121 176.300 0.358 0.000 0.793 299 R CA -0.092 56.023 56.100 0.026 0.000 1.301 299 R CB -0.867 29.381 30.300 -0.087 0.000 1.582 299 R HN 0.157 nan 8.270 nan 0.000 0.448 300 F N 3.648 123.644 119.950 0.077 0.000 2.300 300 F HA 0.467 4.995 4.527 0.002 0.000 0.364 300 F C 0.561 176.391 175.800 0.050 0.000 1.090 300 F CA -1.133 56.924 58.000 0.096 0.000 1.200 300 F CB 0.913 39.945 39.000 0.054 0.000 1.493 300 F HN -0.337 nan 8.300 nan 0.000 0.518 301 L N 3.407 124.737 121.223 0.179 0.000 2.506 301 L HA 0.099 4.441 4.340 0.002 0.000 0.281 301 L C 0.200 177.111 176.870 0.069 0.000 1.228 301 L CA 0.445 55.295 54.840 0.017 0.000 0.850 301 L CB 0.325 42.261 42.059 -0.206 0.000 1.110 301 L HN 0.507 nan 8.230 nan 0.000 0.496 302 K N 1.437 121.859 120.400 0.037 0.000 2.259 302 K HA 0.664 4.986 4.320 0.002 0.000 0.249 302 K C -1.259 175.341 176.600 0.001 0.000 0.942 302 K CA -0.718 55.583 56.287 0.023 0.000 0.816 302 K CB 2.495 34.995 32.500 0.001 0.000 1.155 302 K HN 0.391 nan 8.250 nan 0.000 0.428 303 V N -0.202 119.687 119.914 -0.042 0.000 2.588 303 V HA 0.551 4.672 4.120 0.002 0.000 0.304 303 V C -0.633 175.383 176.094 -0.131 0.000 1.042 303 V CA -1.021 61.249 62.300 -0.051 0.000 0.877 303 V CB 1.533 33.325 31.823 -0.050 0.000 0.996 303 V HN 0.692 nan 8.190 nan 0.000 0.425 304 K N 3.256 123.569 120.400 -0.144 0.000 2.259 304 K HA 0.419 4.740 4.320 0.002 0.000 0.249 304 K C -1.046 175.406 176.600 -0.246 0.000 0.942 304 K CA -0.673 55.433 56.287 -0.302 0.000 0.816 304 K CB 2.058 34.199 32.500 -0.598 0.000 1.155 304 K HN 0.886 nan 8.250 nan 0.000 0.428 305 N N 3.375 121.956 118.700 -0.200 0.000 2.422 305 N HA 0.081 4.822 4.740 0.002 0.000 0.266 305 N C -0.078 175.384 175.510 -0.080 0.000 1.007 305 N CA -0.228 52.817 53.050 -0.007 0.000 0.941 305 N CB 0.471 38.977 38.487 0.032 0.000 1.115 305 N HN 0.624 nan 8.380 nan 0.000 0.492 306 W N 2.017 123.379 121.300 0.104 0.000 2.800 306 W HA 0.122 4.783 4.660 0.003 0.000 0.249 306 W C 2.083 178.612 176.519 0.016 0.000 1.294 306 W CA -0.122 57.260 57.345 0.062 0.000 1.402 306 W CB 0.338 29.843 29.460 0.075 0.000 1.126 306 W HN 0.667 nan 8.180 nan 0.000 0.652 307 E N -0.074 120.240 120.200 0.190 0.000 2.166 307 E HA -0.125 4.226 4.350 0.002 0.000 0.192 307 E C 2.019 178.645 176.600 0.044 0.000 0.967 307 E CA 1.686 58.108 56.400 0.037 0.000 0.840 307 E CB 0.008 29.702 29.700 -0.011 0.000 0.795 307 E HN 0.203 nan 8.360 nan 0.000 0.470 308 T N -2.469 112.116 114.554 0.052 0.000 3.014 308 T HA 0.066 4.418 4.350 0.002 0.000 0.250 308 T C 0.492 175.174 174.700 -0.030 0.000 1.060 308 T CA 0.647 62.758 62.100 0.017 0.000 1.040 308 T CB 0.226 69.110 68.868 0.027 0.000 0.971 308 T HN 0.125 nan 8.240 nan 0.000 0.497 309 D N -0.044 120.311 120.400 -0.074 0.000 2.911 309 D HA -0.126 4.515 4.640 0.002 0.000 0.199 309 D C 0.103 176.307 176.300 -0.161 0.000 1.041 309 D CA 0.583 54.490 54.000 -0.154 0.000 1.013 309 D CB -2.045 38.690 40.800 -0.108 0.000 1.093 309 D HN 0.451 nan 8.370 nan 0.000 0.431 310 V N 0.833 120.676 119.914 -0.118 0.000 3.032 310 V HA 0.170 4.292 4.120 0.002 0.000 0.307 310 V C 0.966 176.963 176.094 -0.162 0.000 1.097 310 V CA 0.176 62.407 62.300 -0.115 0.000 1.191 310 V CB 1.654 33.426 31.823 -0.086 0.000 0.964 310 V HN 0.006 nan 8.190 nan 0.000 0.494 311 V N 5.240 125.063 119.914 -0.152 0.000 2.789 311 V HA 0.560 4.681 4.120 0.002 0.000 0.311 311 V C -0.518 175.473 176.094 -0.171 0.000 1.073 311 V CA -0.598 61.602 62.300 -0.167 0.000 0.921 311 V CB 1.873 33.614 31.823 -0.137 0.000 1.009 311 V HN 0.629 nan 8.190 nan 0.000 0.426 312 L N 2.975 124.061 121.223 -0.228 0.000 2.409 312 L HA 0.607 4.949 4.340 0.002 0.000 0.272 312 L C -0.194 176.625 176.870 -0.085 0.000 0.980 312 L CA -0.436 54.229 54.840 -0.291 0.000 0.826 312 L CB 2.541 44.074 42.059 -0.876 0.000 1.268 312 L HN 0.625 nan 8.230 nan 0.000 0.407 313 T N -0.385 114.221 114.554 0.087 0.000 2.771 313 T HA 0.242 4.593 4.350 0.002 0.000 0.291 313 T C -0.551 174.317 174.700 0.280 0.000 0.954 313 T CA -0.474 61.720 62.100 0.157 0.000 1.045 313 T CB 1.523 70.452 68.868 0.102 0.000 0.917 313 T HN 0.342 nan 8.240 nan 0.000 0.484 314 D N 1.734 122.300 120.400 0.277 0.000 2.233 314 D HA 0.362 5.004 4.640 0.002 0.000 0.240 314 D C 0.954 177.362 176.300 0.180 0.000 1.074 314 D CA -0.502 53.626 54.000 0.214 0.000 0.838 314 D CB 1.413 42.358 40.800 0.243 0.000 1.124 314 D HN 0.605 nan 8.370 nan 0.000 0.475 315 T N 0.738 115.280 114.554 -0.020 0.000 2.958 315 T HA -0.006 4.345 4.350 0.002 0.000 0.256 315 T C 1.699 176.246 174.700 -0.255 0.000 0.983 315 T CA -0.264 61.730 62.100 -0.178 0.000 0.924 315 T CB 0.020 68.669 68.868 -0.364 0.000 1.136 315 T HN 0.218 nan 8.240 nan 0.000 0.506 316 L N 3.032 124.152 121.223 -0.171 0.000 2.191 316 L HA -0.016 4.326 4.340 0.002 0.000 0.212 316 L C 2.315 179.027 176.870 -0.263 0.000 1.103 316 L CA 1.980 56.729 54.840 -0.150 0.000 0.769 316 L CB -0.851 41.182 42.059 -0.043 0.000 0.908 316 L HN 0.647 nan 8.230 nan 0.000 0.438 317 H N -2.587 116.116 119.070 -0.611 0.000 2.489 317 H HA -0.100 4.458 4.556 0.002 0.000 0.293 317 H C 1.831 176.911 175.328 -0.412 0.000 1.066 317 H CA 1.343 56.757 56.048 -1.056 0.000 1.305 317 H CB -0.748 28.359 29.762 -1.091 0.000 1.386 317 H HN 0.382 nan 8.280 nan 0.000 0.551 318 L N 0.415 121.126 121.223 -0.853 0.000 2.549 318 L HA -0.051 4.290 4.340 0.002 0.000 0.229 318 L C 1.428 178.159 176.870 -0.231 0.000 1.158 318 L CA 0.715 55.259 54.840 -0.494 0.000 0.842 318 L CB -0.154 41.642 42.059 -0.438 0.000 0.952 318 L HN 0.328 nan 8.230 nan 0.000 0.452 319 K N -0.196 120.095 120.400 -0.181 0.000 2.393 319 K HA 0.109 4.430 4.320 0.002 0.000 0.193 319 K C 0.983 177.582 176.600 -0.002 0.000 1.026 319 K CA 0.109 56.355 56.287 -0.069 0.000 1.064 319 K CB 0.127 32.604 32.500 -0.038 0.000 0.833 319 K HN 0.288 nan 8.250 nan 0.000 0.521 320 S N 0.956 116.659 115.700 0.005 0.000 2.576 320 S HA 0.185 4.656 4.470 0.002 0.000 0.276 320 S C 0.971 175.605 174.600 0.056 0.000 1.339 320 S CA -0.050 58.201 58.200 0.086 0.000 1.039 320 S CB 1.171 64.461 63.200 0.150 0.000 0.902 320 S HN 0.289 nan 8.310 nan 0.000 0.516 321 T N -0.810 113.790 114.554 0.077 0.000 3.051 321 T HA 0.247 4.599 4.350 0.002 0.000 0.254 321 T C 0.168 174.916 174.700 0.079 0.000 0.916 321 T CA -0.349 61.791 62.100 0.066 0.000 0.894 321 T CB -0.456 68.450 68.868 0.064 0.000 1.251 321 T HN 0.395 nan 8.240 nan 0.000 0.517 322 L N 2.808 124.093 121.223 0.104 0.000 2.464 322 L HA 0.491 4.832 4.340 0.002 0.000 0.264 322 L C 0.438 177.323 176.870 0.026 0.000 1.199 322 L CA -0.242 54.654 54.840 0.093 0.000 0.818 322 L CB 0.189 42.358 42.059 0.184 0.000 1.102 322 L HN 0.093 nan 8.230 nan 0.000 0.473 323 E N -0.173 119.988 120.200 -0.063 0.000 2.319 323 E HA 0.235 4.586 4.350 0.002 0.000 0.268 323 E C 0.813 177.401 176.600 -0.019 0.000 1.050 323 E CA 0.194 56.571 56.400 -0.038 0.000 0.878 323 E CB 0.937 30.596 29.700 -0.068 0.000 1.066 323 E HN 0.742 nan 8.360 nan 0.000 0.406 324 T N -2.175 112.390 114.554 0.018 0.000 3.044 324 T HA 0.221 4.573 4.350 0.002 0.000 0.255 324 T C 1.265 175.980 174.700 0.024 0.000 1.073 324 T CA 0.651 62.772 62.100 0.035 0.000 1.125 324 T CB 0.122 69.028 68.868 0.063 0.000 0.908 324 T HN 0.669 nan 8.240 nan 0.000 0.480 325 G N 0.263 109.071 108.800 0.015 0.000 2.218 325 G HA2 -0.199 3.762 3.960 0.002 0.000 0.216 325 G HA3 -0.199 3.762 3.960 0.002 0.000 0.216 325 G C 0.251 175.167 174.900 0.028 0.000 0.994 325 G CA -0.255 44.855 45.100 0.016 0.000 0.637 325 G HN 0.741 nan 8.290 nan 0.000 0.505 326 C N 1.462 120.783 119.300 0.035 0.000 2.443 326 C HA 0.886 5.347 4.460 0.002 0.000 0.369 326 C C 1.257 176.271 174.990 0.040 0.000 1.241 326 C CA 0.590 59.631 59.018 0.039 0.000 2.413 326 C CB 1.024 28.789 27.740 0.040 0.000 2.451 326 C HN 0.922 nan 8.230 nan 0.000 0.595 327 T N -1.195 113.389 114.554 0.049 0.000 2.633 327 T HA 0.376 4.728 4.350 0.002 0.000 0.262 327 T C 0.464 175.190 174.700 0.042 0.000 0.920 327 T CA -0.426 61.713 62.100 0.066 0.000 1.062 327 T CB 0.741 69.676 68.868 0.111 0.000 1.390 327 T HN 0.665 nan 8.240 nan 0.000 0.549 328 E N -0.456 119.770 120.200 0.044 0.000 2.318 328 E HA 0.067 4.418 4.350 0.002 0.000 0.193 328 E C 0.914 177.350 176.600 -0.274 0.000 0.998 328 E CA 0.586 56.909 56.400 -0.127 0.000 0.859 328 E CB -0.073 29.505 29.700 -0.204 0.000 0.812 328 E HN 0.699 nan 8.360 nan 0.000 0.492 329 H N -0.388 118.685 119.070 0.005 0.000 2.594 329 H HA 0.418 4.975 4.556 0.002 0.000 0.279 329 H C -0.174 175.156 175.328 0.004 0.000 1.042 329 H CA 0.030 56.080 56.048 0.003 0.000 1.177 329 H CB 0.985 30.749 29.762 0.003 0.000 1.524 329 H HN -0.022 nan 8.280 nan 0.000 0.537 330 I N 0.174 120.801 120.570 0.095 0.000 2.785 330 I HA 0.175 4.346 4.170 0.002 0.000 0.293 330 I C -1.294 174.848 176.117 0.041 0.000 1.446 330 I CA -0.774 60.565 61.300 0.064 0.000 1.028 330 I CB 2.297 40.339 38.000 0.068 0.000 1.349 330 I HN 0.123 nan 8.210 nan 0.000 0.438 331 C N 7.356 126.675 119.300 0.032 0.000 2.345 331 C HA 0.588 5.049 4.460 0.002 0.000 0.323 331 C C 0.569 175.581 174.990 0.037 0.000 1.276 331 C CA -0.444 58.592 59.018 0.030 0.000 1.543 331 C CB 0.898 28.649 27.740 0.018 0.000 2.211 331 C HN 0.790 nan 8.230 nan 0.000 0.493 332 M N 4.553 124.180 119.600 0.044 0.000 2.673 332 M HA 0.219 4.701 4.480 0.002 0.000 0.334 332 M C 1.682 178.023 176.300 0.067 0.000 1.211 332 M CA -0.009 55.322 55.300 0.051 0.000 0.962 332 M CB 0.286 32.914 32.600 0.047 0.000 1.343 332 M HN 0.948 nan 8.290 nan 0.000 0.511 333 G N 1.010 109.852 108.800 0.070 0.000 2.498 333 G HA2 -0.174 3.788 3.960 0.002 0.000 0.219 333 G HA3 -0.174 3.788 3.960 0.002 0.000 0.219 333 G C 1.343 176.322 174.900 0.131 0.000 1.119 333 G CA 1.290 46.447 45.100 0.095 0.000 0.766 333 G HN 0.564 nan 8.290 nan 0.000 0.552 334 S N -0.358 115.412 115.700 0.117 0.000 2.568 334 S HA 0.394 4.865 4.470 0.002 0.000 0.232 334 S C 0.420 175.101 174.600 0.135 0.000 0.975 334 S CA -0.661 57.624 58.200 0.142 0.000 0.949 334 S CB 0.085 63.351 63.200 0.110 0.000 0.829 334 S HN -0.028 nan 8.310 nan 0.000 0.479 335 I N 2.660 123.301 120.570 0.117 0.000 2.342 335 I HA 0.272 4.443 4.170 0.002 0.000 0.291 335 I C 1.608 177.802 176.117 0.127 0.000 1.010 335 I CA -0.354 61.006 61.300 0.101 0.000 1.308 335 I CB 0.736 38.779 38.000 0.071 0.000 1.400 335 I HN 0.263 nan 8.210 nan 0.000 0.488 336 M N 5.480 125.159 119.600 0.131 0.000 2.066 336 M HA -0.072 4.409 4.480 0.002 0.000 0.259 336 M C 0.700 177.043 176.300 0.072 0.000 1.074 336 M CA 1.840 57.230 55.300 0.149 0.000 1.114 336 M CB -0.097 32.571 32.600 0.114 0.000 1.306 336 M HN 0.388 nan 8.290 nan 0.000 0.411 337 L N 1.307 122.540 121.223 0.017 0.000 2.504 337 L HA 0.207 4.549 4.340 0.002 0.000 0.249 337 L C -1.518 175.378 176.870 0.044 0.000 1.120 337 L CA -1.260 53.588 54.840 0.013 0.000 0.997 337 L CB 0.127 42.141 42.059 -0.076 0.000 1.349 337 L HN 0.063 nan 8.230 nan 0.000 0.439 338 P HA -0.107 nan 4.420 nan 0.000 0.236 338 P C 0.629 177.950 177.300 0.036 0.000 1.172 338 P CA 0.367 63.495 63.100 0.046 0.000 0.759 338 P CB 0.325 32.053 31.700 0.047 0.000 0.843 339 S N -1.200 114.532 115.700 0.053 0.000 3.402 339 S HA -0.191 4.280 4.470 0.002 0.000 0.329 339 S C 1.276 175.890 174.600 0.025 0.000 1.194 339 S CA 0.886 59.117 58.200 0.051 0.000 0.951 339 S CB -1.665 61.554 63.200 0.033 0.000 0.975 339 S HN 0.317 nan 8.310 nan 0.000 0.574 340 Q N 0.165 119.960 119.800 -0.007 0.000 2.364 340 Q HA -0.019 4.322 4.340 0.002 0.000 0.209 340 Q C 0.627 176.473 176.000 -0.257 0.000 0.977 340 Q CA 1.305 57.029 55.803 -0.132 0.000 0.885 340 Q CB -0.071 28.583 28.738 -0.140 0.000 0.941 340 Q HN 0.856 nan 8.270 nan 0.000 0.464 341 H N -1.900 117.192 119.070 0.037 0.000 3.757 341 H HA 0.109 4.666 4.556 0.002 0.000 0.214 341 H C -0.435 174.919 175.328 0.042 0.000 1.275 341 H CA -0.321 55.745 56.048 0.029 0.000 1.205 341 H CB -0.147 29.625 29.762 0.016 0.000 2.906 341 H HN -0.093 nan 8.280 nan 0.000 0.550 342 T N 2.477 117.134 114.554 0.171 0.000 3.500 342 T HA 0.090 4.441 4.350 0.002 0.000 0.244 342 T C 0.574 175.337 174.700 0.105 0.000 0.962 342 T CA -0.184 62.008 62.100 0.154 0.000 0.932 342 T CB -0.232 68.712 68.868 0.127 0.000 1.096 342 T HN 0.264 nan 8.240 nan 0.000 0.617 343 R N 0.839 121.394 120.500 0.091 0.000 3.725 343 R HA -0.131 4.210 4.340 0.002 0.000 0.547 343 R C -0.510 175.813 176.300 0.038 0.000 0.243 343 R CA 0.659 56.786 56.100 0.045 0.000 1.697 343 R CB -0.433 29.883 30.300 0.028 0.000 1.020 343 R HN 0.459 nan 8.270 nan 0.000 0.560 344 K N 1.017 121.430 120.400 0.022 0.000 2.477 344 K HA 0.391 4.712 4.320 0.002 0.000 0.255 344 K C -1.577 175.024 176.600 0.002 0.000 0.952 344 K CA -1.437 54.858 56.287 0.015 0.000 0.826 344 K CB 2.329 34.844 32.500 0.025 0.000 1.331 344 K HN 0.335 nan 8.250 nan 0.000 0.437 345 P HA -0.061 nan 4.420 nan 0.000 0.227 345 P C -0.365 176.939 177.300 0.006 0.000 1.161 345 P CA 0.773 63.868 63.100 -0.008 0.000 0.788 345 P CB 0.412 32.100 31.700 -0.020 0.000 0.822 346 E N 1.613 121.819 120.200 0.009 0.000 2.494 346 E HA -0.046 4.306 4.350 0.002 0.000 0.262 346 E C 0.186 176.797 176.600 0.017 0.000 1.294 346 E CA 0.324 56.733 56.400 0.014 0.000 1.062 346 E CB -0.351 29.358 29.700 0.015 0.000 0.982 346 E HN 0.270 nan 8.360 nan 0.000 0.495 347 D N -0.526 119.885 120.400 0.018 0.000 2.351 347 D HA 0.009 4.650 4.640 0.002 0.000 0.232 347 D C 0.138 176.448 176.300 0.017 0.000 1.275 347 D CA 0.071 54.083 54.000 0.019 0.000 0.882 347 D CB 0.046 40.856 40.800 0.017 0.000 1.221 347 D HN 0.058 nan 8.370 nan 0.000 0.485 348 V N -0.359 119.565 119.914 0.017 0.000 3.036 348 V HA 0.227 4.348 4.120 0.002 0.000 0.308 348 V C 1.209 177.311 176.094 0.012 0.000 1.070 348 V CA -0.822 61.485 62.300 0.011 0.000 1.056 348 V CB 0.709 32.538 31.823 0.010 0.000 1.084 348 V HN 0.382 nan 8.190 nan 0.000 0.471 349 R N 0.742 121.247 120.500 0.007 0.000 2.817 349 R HA 0.215 4.556 4.340 0.002 0.000 0.264 349 R C 0.509 176.826 176.300 0.028 0.000 1.009 349 R CA 0.507 56.616 56.100 0.016 0.000 1.133 349 R CB 0.430 30.738 30.300 0.012 0.000 1.013 349 R HN 1.035 nan 8.270 nan 0.000 0.453 350 T N -1.811 112.764 114.554 0.035 0.000 2.910 350 T HA 0.221 4.572 4.350 0.002 0.000 0.279 350 T C 1.090 175.824 174.700 0.056 0.000 0.989 350 T CA -0.847 61.278 62.100 0.040 0.000 0.968 350 T CB 1.357 70.245 68.868 0.034 0.000 1.135 350 T HN 0.476 nan 8.240 nan 0.000 0.562 351 K N 0.016 120.449 120.400 0.055 0.000 2.032 351 K HA -0.136 4.185 4.320 0.002 0.000 0.209 351 K C 1.839 178.487 176.600 0.081 0.000 1.048 351 K CA 2.031 58.358 56.287 0.066 0.000 0.927 351 K CB -0.200 32.328 32.500 0.045 0.000 0.712 351 K HN 0.564 nan 8.250 nan 0.000 0.441 352 D N 0.335 120.774 120.400 0.065 0.000 2.097 352 D HA -0.144 4.498 4.640 0.002 0.000 0.197 352 D C 1.909 178.262 176.300 0.088 0.000 0.984 352 D CA 1.252 55.297 54.000 0.075 0.000 0.826 352 D CB -0.089 40.743 40.800 0.052 0.000 0.973 352 D HN 0.333 nan 8.370 nan 0.000 0.460 353 Q N -0.104 119.737 119.800 0.067 0.000 2.291 353 Q HA -0.082 4.260 4.340 0.002 0.000 0.205 353 Q C 2.026 178.063 176.000 0.060 0.000 0.970 353 Q CA 0.391 56.229 55.803 0.058 0.000 0.876 353 Q CB 0.072 28.837 28.738 0.043 0.000 0.935 353 Q HN 0.172 nan 8.270 nan 0.000 0.455 354 L N -0.143 121.129 121.223 0.081 0.000 2.049 354 L HA -0.041 4.300 4.340 0.002 0.000 0.203 354 L C 1.990 178.903 176.870 0.072 0.000 1.074 354 L CA 1.453 56.347 54.840 0.090 0.000 0.749 354 L CB -0.661 41.470 42.059 0.120 0.000 0.907 354 L HN 0.114 nan 8.230 nan 0.000 0.439 355 F N 1.224 121.161 119.950 -0.021 0.000 2.126 355 F HA -0.096 4.432 4.527 0.002 0.000 0.299 355 F C -0.623 175.167 175.800 -0.017 0.000 1.096 355 F CA 1.469 59.436 58.000 -0.056 0.000 1.255 355 F CB -1.669 37.299 39.000 -0.053 0.000 0.997 355 F HN 0.160 nan 8.300 nan 0.000 0.479 356 P HA -0.185 nan 4.420 nan 0.000 0.215 356 P C 2.153 179.330 177.300 -0.205 0.000 1.157 356 P CA 1.803 64.774 63.100 -0.214 0.000 0.868 356 P CB -0.104 31.585 31.700 -0.017 0.000 0.788 357 L N -1.106 120.060 121.223 -0.094 0.000 2.042 357 L HA -0.204 4.137 4.340 0.002 0.000 0.210 357 L C 2.466 179.330 176.870 -0.009 0.000 1.076 357 L CA 1.686 56.510 54.840 -0.027 0.000 0.749 357 L CB -1.119 40.946 42.059 0.009 0.000 0.893 357 L HN -0.039 nan 8.230 nan 0.000 0.432 358 A N -0.130 122.639 122.820 -0.085 0.000 1.898 358 A HA -0.251 4.070 4.320 0.002 0.000 0.216 358 A C 2.371 179.883 177.584 -0.120 0.000 1.181 358 A CA 1.928 53.933 52.037 -0.052 0.000 0.620 358 A CB -0.411 18.362 19.000 -0.379 0.000 0.819 358 A HN 0.326 nan 8.150 nan 0.000 0.442 359 K N -0.215 119.912 120.400 -0.455 0.000 2.026 359 K HA -0.201 4.120 4.320 0.002 0.000 0.208 359 K C 2.116 178.668 176.600 -0.080 0.000 1.048 359 K CA 1.576 57.627 56.287 -0.392 0.000 0.929 359 K CB -0.213 31.843 32.500 -0.740 0.000 0.713 359 K HN 0.572 nan 8.250 nan 0.000 0.439 360 E N -0.087 120.084 120.200 -0.048 0.000 2.065 360 E HA -0.255 4.096 4.350 0.002 0.000 0.201 360 E C 1.901 178.581 176.600 0.134 0.000 1.016 360 E CA 1.740 58.172 56.400 0.054 0.000 0.818 360 E CB -0.265 29.469 29.700 0.055 0.000 0.749 360 E HN 0.381 nan 8.360 nan 0.000 0.453 361 F N 1.269 121.237 119.950 0.031 0.000 2.134 361 F HA -0.157 4.371 4.527 0.002 0.000 0.299 361 F C 2.062 177.915 175.800 0.088 0.000 1.097 361 F CA 1.323 59.366 58.000 0.071 0.000 1.264 361 F CB -0.461 38.591 39.000 0.088 0.000 1.001 361 F HN -0.005 nan 8.300 nan 0.000 0.479 362 L N -0.007 121.126 121.223 -0.149 0.000 2.093 362 L HA -0.190 4.152 4.340 0.002 0.000 0.208 362 L C 2.158 178.992 176.870 -0.061 0.000 1.085 362 L CA 1.319 56.073 54.840 -0.143 0.000 0.755 362 L CB -0.793 41.335 42.059 0.115 0.000 0.904 362 L HN 0.060 nan 8.230 nan 0.000 0.435 363 D N -0.579 119.847 120.400 0.044 0.000 2.144 363 D HA -0.215 4.426 4.640 0.002 0.000 0.200 363 D C 2.093 178.421 176.300 0.047 0.000 0.978 363 D CA 0.949 55.045 54.000 0.160 0.000 0.833 363 D CB -0.043 40.967 40.800 0.351 0.000 0.961 363 D HN 0.374 nan 8.370 nan 0.000 0.470 364 Q N -0.636 119.149 119.800 -0.024 0.000 2.046 364 Q HA -0.203 4.139 4.340 0.002 0.000 0.200 364 Q C 2.168 178.040 176.000 -0.214 0.000 0.975 364 Q CA 0.962 56.736 55.803 -0.049 0.000 0.836 364 Q CB -0.160 28.620 28.738 0.070 0.000 0.896 364 Q HN 0.273 nan 8.270 nan 0.000 0.428 365 Y N 0.428 120.335 120.300 -0.654 0.000 2.070 365 Y HA -0.289 4.262 4.550 0.002 0.000 0.280 365 Y C 1.659 177.087 175.900 -0.787 0.000 1.148 365 Y CA 1.895 59.329 58.100 -1.110 0.000 1.125 365 Y CB -0.993 36.636 38.460 -1.385 0.000 0.975 365 Y HN 0.187 nan 8.280 nan 0.000 0.492 366 Y N -0.007 119.797 120.300 -0.827 0.000 2.403 366 Y HA -0.186 4.366 4.550 0.002 0.000 0.291 366 Y C 2.734 178.390 175.900 -0.406 0.000 1.143 366 Y CA 1.582 59.223 58.100 -0.766 0.000 1.257 366 Y CB -0.451 37.523 38.460 -0.809 0.000 0.984 366 Y HN 0.111 nan 8.280 nan 0.000 0.550 367 S N -0.798 114.817 115.700 -0.142 0.000 2.406 367 S HA -0.184 4.288 4.470 0.002 0.000 0.228 367 S C 2.269 176.805 174.600 -0.106 0.000 1.020 367 S CA 1.089 59.258 58.200 -0.051 0.000 0.965 367 S CB -0.482 62.666 63.200 -0.087 0.000 0.798 367 S HN 0.646 nan 8.310 nan 0.000 0.488 368 S N 3.030 118.622 115.700 -0.179 0.000 2.368 368 S HA -0.077 4.394 4.470 0.002 0.000 0.225 368 S C 1.613 176.152 174.600 -0.101 0.000 1.030 368 S CA 1.181 59.331 58.200 -0.084 0.000 0.999 368 S CB -0.877 62.300 63.200 -0.039 0.000 0.844 368 S HN 0.710 nan 8.310 nan 0.000 0.459 369 I N -2.051 118.369 120.570 -0.250 0.000 3.812 369 I HA 0.436 4.608 4.170 0.002 0.000 0.319 369 I C -0.444 175.607 176.117 -0.109 0.000 1.353 369 I CA -0.585 60.602 61.300 -0.189 0.000 1.170 369 I CB -0.828 36.980 38.000 -0.320 0.000 1.057 369 I HN -0.055 nan 8.210 nan 0.000 0.411 370 K N 2.149 122.508 120.400 -0.069 0.000 3.278 370 K HA -0.160 4.161 4.320 0.002 0.000 0.270 370 K C 0.128 176.734 176.600 0.010 0.000 0.955 370 K CA 0.603 56.882 56.287 -0.012 0.000 0.723 370 K CB -1.296 31.201 32.500 -0.006 0.000 1.382 370 K HN 0.588 nan 8.250 nan 0.000 0.461 371 R N -0.020 120.496 120.500 0.026 0.000 2.615 371 R HA 0.121 4.462 4.340 0.002 0.000 0.448 371 R C -0.305 176.060 176.300 0.108 0.000 1.009 371 R CA -0.527 55.609 56.100 0.061 0.000 1.111 371 R CB 0.265 30.613 30.300 0.081 0.000 1.461 371 R HN 0.216 nan 8.270 nan 0.000 0.587 372 F N 2.041 121.996 119.950 0.009 0.000 2.571 372 F HA 0.206 4.734 4.527 0.002 0.000 0.384 372 F C 1.306 177.206 175.800 0.166 0.000 1.058 372 F CA 1.499 59.552 58.000 0.089 0.000 1.200 372 F CB 0.541 39.561 39.000 0.034 0.000 1.077 372 F HN 0.526 nan 8.300 nan 0.000 0.558 373 G N 3.514 112.104 108.800 -0.351 0.000 2.137 373 G HA2 -0.244 3.717 3.960 0.002 0.000 0.237 373 G HA3 -0.244 3.717 3.960 0.002 0.000 0.237 373 G C 0.220 174.950 174.900 -0.283 0.000 1.002 373 G CA 0.233 45.004 45.100 -0.548 0.000 0.702 373 G HN 1.160 nan 8.290 nan 0.000 0.515 374 S N -0.888 114.705 115.700 -0.179 0.000 2.624 374 S HA 0.615 5.086 4.470 0.002 0.000 0.263 374 S C 1.521 176.007 174.600 -0.189 0.000 1.287 374 S CA 0.277 58.394 58.200 -0.138 0.000 0.990 374 S CB 1.817 64.968 63.200 -0.082 0.000 0.950 374 S HN 0.096 nan 8.310 nan 0.000 0.561 375 K N 0.742 121.063 120.400 -0.132 0.000 2.057 375 K HA -0.065 4.257 4.320 0.002 0.000 0.207 375 K C 2.346 178.860 176.600 -0.143 0.000 1.049 375 K CA 1.647 57.858 56.287 -0.126 0.000 0.931 375 K CB -1.357 31.096 32.500 -0.078 0.000 0.714 375 K HN 0.780 nan 8.250 nan 0.000 0.440 376 A N 0.289 123.033 122.820 -0.127 0.000 1.858 376 A HA -0.225 4.097 4.320 0.002 0.000 0.216 376 A C 2.187 179.586 177.584 -0.308 0.000 1.190 376 A CA 1.992 53.956 52.037 -0.122 0.000 0.617 376 A CB -0.973 18.015 19.000 -0.020 0.000 0.827 376 A HN 0.611 nan 8.150 nan 0.000 0.443 377 H N -1.157 117.464 119.070 -0.748 0.000 2.265 377 H HA -0.184 4.374 4.556 0.002 0.000 0.295 377 H C 2.102 177.068 175.328 -0.603 0.000 1.084 377 H CA 1.791 57.091 56.048 -1.248 0.000 1.261 377 H CB -0.117 29.034 29.762 -1.019 0.000 1.360 377 H HN 0.329 nan 8.280 nan 0.000 0.487 378 M N 1.005 120.319 119.600 -0.477 0.000 2.108 378 M HA -0.173 4.309 4.480 0.002 0.000 0.261 378 M C 1.749 177.929 176.300 -0.201 0.000 1.066 378 M CA 1.248 56.315 55.300 -0.388 0.000 1.107 378 M CB -0.854 31.547 32.600 -0.333 0.000 1.356 378 M HN 0.417 nan 8.290 nan 0.000 0.406 379 D N -0.490 119.818 120.400 -0.153 0.000 2.144 379 D HA -0.131 4.510 4.640 0.002 0.000 0.200 379 D C 2.122 178.403 176.300 -0.032 0.000 0.978 379 D CA 0.900 54.852 54.000 -0.079 0.000 0.833 379 D CB -0.247 40.519 40.800 -0.056 0.000 0.961 379 D HN 0.166 nan 8.370 nan 0.000 0.470 380 R N 0.932 121.416 120.500 -0.028 0.000 2.081 380 R HA -0.092 4.249 4.340 0.002 0.000 0.235 380 R C 2.088 178.440 176.300 0.087 0.000 1.131 380 R CA 0.801 56.942 56.100 0.069 0.000 0.960 380 R CB -0.972 29.414 30.300 0.143 0.000 0.856 380 R HN 0.076 nan 8.270 nan 0.000 0.436 381 L N 0.819 122.075 121.223 0.054 0.000 2.017 381 L HA -0.094 4.247 4.340 0.002 0.000 0.208 381 L C 2.307 179.238 176.870 0.101 0.000 1.073 381 L CA 2.095 57.008 54.840 0.122 0.000 0.745 381 L CB -0.962 41.139 42.059 0.069 0.000 0.894 381 L HN 0.247 nan 8.230 nan 0.000 0.432 382 E N -0.106 120.095 120.200 0.002 0.000 2.077 382 E HA -0.209 4.143 4.350 0.002 0.000 0.193 382 E C 2.030 178.620 176.600 -0.017 0.000 0.989 382 E CA 1.378 57.752 56.400 -0.043 0.000 0.800 382 E CB -0.074 29.589 29.700 -0.063 0.000 0.746 382 E HN 0.492 nan 8.360 nan 0.000 0.452 383 E N -0.325 119.885 120.200 0.018 0.000 2.035 383 E HA -0.240 4.111 4.350 0.002 0.000 0.204 383 E C 2.162 178.796 176.600 0.057 0.000 1.025 383 E CA 2.386 58.812 56.400 0.043 0.000 0.835 383 E CB -0.353 29.391 29.700 0.074 0.000 0.764 383 E HN 0.383 nan 8.360 nan 0.000 0.457 384 V N 0.283 120.246 119.914 0.081 0.000 2.515 384 V HA -0.209 3.912 4.120 0.002 0.000 0.250 384 V C 2.052 178.160 176.094 0.022 0.000 1.058 384 V CA 1.983 64.313 62.300 0.051 0.000 1.064 384 V CB -0.684 31.111 31.823 -0.046 0.000 0.675 384 V HN 0.156 nan 8.190 nan 0.000 0.461 385 N N 1.517 120.226 118.700 0.015 0.000 2.058 385 N HA -0.180 4.561 4.740 0.002 0.000 0.191 385 N C 1.803 177.236 175.510 -0.128 0.000 1.037 385 N CA 2.273 55.207 53.050 -0.193 0.000 0.848 385 N CB -0.361 37.836 38.487 -0.484 0.000 1.021 385 N HN 0.618 nan 8.380 nan 0.000 0.422 386 K N 0.367 120.719 120.400 -0.080 0.000 2.032 386 K HA -0.170 4.151 4.320 0.002 0.000 0.209 386 K C 1.966 178.564 176.600 -0.004 0.000 1.048 386 K CA 1.416 57.675 56.287 -0.046 0.000 0.927 386 K CB -0.217 32.266 32.500 -0.028 0.000 0.712 386 K HN 0.398 nan 8.250 nan 0.000 0.441 387 E N 1.220 121.439 120.200 0.032 0.000 2.153 387 E HA -0.161 4.190 4.350 0.002 0.000 0.194 387 E C 1.908 178.559 176.600 0.085 0.000 0.988 387 E CA 0.815 57.260 56.400 0.074 0.000 0.811 387 E CB 0.035 29.812 29.700 0.129 0.000 0.746 387 E HN 0.273 nan 8.360 nan 0.000 0.466 388 I N 0.882 121.492 120.570 0.067 0.000 2.286 388 I HA -0.183 3.989 4.170 0.002 0.000 0.245 388 I C 2.401 178.544 176.117 0.044 0.000 1.104 388 I CA 0.646 61.994 61.300 0.080 0.000 1.397 388 I CB -0.283 37.758 38.000 0.069 0.000 1.072 388 I HN 0.111 nan 8.210 nan 0.000 0.417 389 E N 1.146 121.348 120.200 0.003 0.000 2.097 389 E HA -0.198 4.153 4.350 0.002 0.000 0.196 389 E C 2.352 178.956 176.600 0.007 0.000 1.000 389 E CA 2.033 58.427 56.400 -0.010 0.000 0.804 389 E CB -0.175 29.501 29.700 -0.040 0.000 0.740 389 E HN 0.552 nan 8.360 nan 0.000 0.454 390 S N 0.126 115.835 115.700 0.015 0.000 2.325 390 S HA -0.096 4.375 4.470 0.002 0.000 0.214 390 S C 2.209 176.828 174.600 0.031 0.000 1.031 390 S CA 1.726 59.938 58.200 0.020 0.000 0.972 390 S CB -0.896 62.317 63.200 0.022 0.000 0.908 390 S HN 0.344 nan 8.310 nan 0.000 0.453 391 T N -1.477 113.106 114.554 0.047 0.000 3.113 391 T HA 0.280 4.631 4.350 0.002 0.000 0.256 391 T C 0.943 175.679 174.700 0.060 0.000 1.131 391 T CA 0.644 62.777 62.100 0.055 0.000 1.074 391 T CB -0.368 68.541 68.868 0.069 0.000 0.944 391 T HN 0.315 nan 8.240 nan 0.000 0.516 392 S N -0.363 115.375 115.700 0.063 0.000 2.929 392 S HA -0.173 4.299 4.470 0.002 0.000 0.271 392 S C 0.425 175.085 174.600 0.100 0.000 1.295 392 S CA 1.447 59.688 58.200 0.067 0.000 1.277 392 S CB -1.832 61.396 63.200 0.047 0.000 1.557 392 S HN 0.917 nan 8.310 nan 0.000 0.666 393 T N -1.015 113.618 114.554 0.132 0.000 2.590 393 T HA 0.741 5.092 4.350 0.002 0.000 0.282 393 T C -1.971 172.925 174.700 0.327 0.000 0.989 393 T CA 0.092 62.307 62.100 0.191 0.000 1.091 393 T CB 1.601 70.522 68.868 0.088 0.000 1.460 393 T HN 0.846 nan 8.240 nan 0.000 0.499 394 Y N -0.746 119.582 120.300 0.046 0.000 2.661 394 Y HA 0.621 5.172 4.550 0.002 0.000 0.339 394 Y C -1.815 174.127 175.900 0.070 0.000 1.186 394 Y CA -1.228 56.913 58.100 0.069 0.000 1.137 394 Y CB 0.798 39.317 38.460 0.099 0.000 1.354 394 Y HN 0.411 nan 8.280 nan 0.000 0.469 395 Q N 3.378 123.186 119.800 0.013 0.000 2.316 395 Q HA 0.488 4.829 4.340 0.002 0.000 0.264 395 Q C -0.935 175.071 176.000 0.010 0.000 0.987 395 Q CA -0.921 54.844 55.803 -0.064 0.000 0.852 395 Q CB 2.799 31.551 28.738 0.023 0.000 1.287 395 Q HN 0.824 nan 8.270 nan 0.000 0.448 396 L N 1.986 123.186 121.223 -0.038 0.000 2.426 396 L HA 0.222 4.563 4.340 0.002 0.000 0.271 396 L C 0.894 177.802 176.870 0.063 0.000 1.169 396 L CA 0.051 54.932 54.840 0.068 0.000 0.836 396 L CB 0.352 42.440 42.059 0.048 0.000 1.112 396 L HN 0.378 nan 8.230 nan 0.000 0.465 397 K N 1.385 121.835 120.400 0.084 0.000 2.230 397 K HA -0.047 4.274 4.320 0.002 0.000 0.253 397 K C 0.393 176.996 176.600 0.005 0.000 1.008 397 K CA -0.415 55.903 56.287 0.052 0.000 0.910 397 K CB 0.675 33.213 32.500 0.063 0.000 0.994 397 K HN 0.527 nan 8.250 nan 0.000 0.495 398 D N 0.373 120.772 120.400 -0.001 0.000 2.178 398 D HA -0.126 4.515 4.640 0.002 0.000 0.202 398 D C 1.655 177.931 176.300 -0.040 0.000 0.974 398 D CA 1.717 55.703 54.000 -0.023 0.000 0.841 398 D CB -0.076 40.717 40.800 -0.011 0.000 0.953 398 D HN 0.751 nan 8.370 nan 0.000 0.478 399 T N -1.447 113.081 114.554 -0.043 0.000 2.812 399 T HA -0.072 4.279 4.350 0.002 0.000 0.264 399 T C 1.786 176.378 174.700 -0.180 0.000 1.042 399 T CA 0.813 62.873 62.100 -0.067 0.000 1.140 399 T CB -0.390 68.463 68.868 -0.024 0.000 0.870 399 T HN 0.155 nan 8.240 nan 0.000 0.445 400 E N 1.064 121.096 120.200 -0.280 0.000 2.160 400 E HA -0.039 4.312 4.350 0.002 0.000 0.195 400 E C 2.046 178.661 176.600 0.026 0.000 0.991 400 E CA 0.917 57.138 56.400 -0.298 0.000 0.810 400 E CB -0.337 29.285 29.700 -0.130 0.000 0.742 400 E HN 0.322 nan 8.360 nan 0.000 0.466 401 L N 0.760 121.957 121.223 -0.042 0.000 2.141 401 L HA -0.111 4.230 4.340 0.002 0.000 0.209 401 L C 1.951 178.766 176.870 -0.093 0.000 1.094 401 L CA 1.343 56.115 54.840 -0.114 0.000 0.763 401 L CB 0.017 41.976 42.059 -0.167 0.000 0.908 401 L HN 0.113 nan 8.230 nan 0.000 0.437 402 I N -2.049 118.501 120.570 -0.034 0.000 2.333 402 I HA -0.268 3.904 4.170 0.002 0.000 0.246 402 I C 2.312 178.497 176.117 0.113 0.000 1.106 402 I CA 1.153 62.455 61.300 0.005 0.000 1.411 402 I CB -0.459 37.545 38.000 0.006 0.000 1.082 402 I HN 0.292 nan 8.210 nan 0.000 0.420 403 Y N 2.043 122.357 120.300 0.024 0.000 2.097 403 Y HA -0.227 4.325 4.550 0.002 0.000 0.282 403 Y C 2.447 178.479 175.900 0.220 0.000 1.152 403 Y CA 1.838 60.018 58.100 0.133 0.000 1.136 403 Y CB -0.800 37.608 38.460 -0.086 0.000 0.975 403 Y HN 0.082 nan 8.280 nan 0.000 0.498 404 G N -0.251 108.691 108.800 0.236 0.000 2.440 404 G HA2 -0.276 3.685 3.960 0.002 0.000 0.218 404 G HA3 -0.276 3.685 3.960 0.002 0.000 0.218 404 G C 1.767 176.607 174.900 -0.100 0.000 1.154 404 G CA 1.080 46.183 45.100 0.005 0.000 0.767 404 G HN 0.643 nan 8.290 nan 0.000 0.552 405 A N 0.718 123.487 122.820 -0.085 0.000 1.873 405 A HA 0.057 4.378 4.320 0.002 0.000 0.215 405 A C 2.302 179.936 177.584 0.083 0.000 1.186 405 A CA 1.848 53.835 52.037 -0.083 0.000 0.616 405 A CB -0.358 18.587 19.000 -0.091 0.000 0.823 405 A HN 0.329 nan 8.150 nan 0.000 0.442 406 K N -1.150 119.345 120.400 0.158 0.000 2.063 406 K HA -0.197 4.125 4.320 0.002 0.000 0.208 406 K C 1.886 178.600 176.600 0.190 0.000 1.048 406 K CA 1.880 58.335 56.287 0.280 0.000 0.928 406 K CB -0.334 32.339 32.500 0.288 0.000 0.713 406 K HN 0.657 nan 8.250 nan 0.000 0.442 407 H N -0.324 118.713 119.070 -0.055 0.000 2.495 407 H HA 0.060 4.618 4.556 0.002 0.000 0.287 407 H C 1.792 177.031 175.328 -0.148 0.000 1.033 407 H CA 0.947 56.853 56.048 -0.237 0.000 1.307 407 H CB -0.040 29.443 29.762 -0.464 0.000 1.401 407 H HN 0.249 nan 8.280 nan 0.000 0.555 408 A N 0.218 123.033 122.820 -0.008 0.000 1.930 408 A HA -0.176 4.146 4.320 0.002 0.000 0.217 408 A C 1.963 179.684 177.584 0.228 0.000 1.175 408 A CA 1.294 53.283 52.037 -0.081 0.000 0.627 408 A CB -0.762 17.906 19.000 -0.554 0.000 0.815 408 A HN 0.585 nan 8.150 nan 0.000 0.443 409 W N 0.852 122.206 121.300 0.089 0.000 2.453 409 W HA -0.006 4.655 4.660 0.002 0.000 0.289 409 W C 2.213 178.681 176.519 -0.086 0.000 1.215 409 W CA 1.098 58.451 57.345 0.013 0.000 1.297 409 W CB -0.455 28.995 29.460 -0.016 0.000 1.113 409 W HN 0.343 nan 8.180 nan 0.000 0.551 410 R N 0.404 120.810 120.500 -0.157 0.000 2.148 410 R HA -0.133 4.208 4.340 0.002 0.000 0.227 410 R C 1.263 177.365 176.300 -0.331 0.000 1.103 410 R CA 1.703 57.469 56.100 -0.556 0.000 0.983 410 R CB -0.396 29.200 30.300 -1.173 0.000 0.874 410 R HN 0.063 nan 8.270 nan 0.000 0.451 411 N N 0.267 118.860 118.700 -0.179 0.000 2.299 411 N HA 0.046 4.787 4.740 0.002 0.000 0.187 411 N C -0.342 175.123 175.510 -0.075 0.000 1.099 411 N CA 0.516 53.485 53.050 -0.136 0.000 0.867 411 N CB 0.734 39.158 38.487 -0.105 0.000 0.974 411 N HN 0.122 nan 8.380 nan 0.000 0.477 412 A N 1.476 124.300 122.820 0.008 0.000 2.618 412 A HA 0.123 4.444 4.320 0.002 0.000 0.293 412 A C 1.493 179.063 177.584 -0.023 0.000 1.413 412 A CA -0.061 51.985 52.037 0.013 0.000 1.074 412 A CB -0.362 18.684 19.000 0.076 0.000 1.087 412 A HN 0.308 nan 8.150 nan 0.000 0.553 413 S N 2.805 118.459 115.700 -0.076 0.000 2.420 413 S HA -0.232 4.239 4.470 0.002 0.000 0.237 413 S C 1.596 176.168 174.600 -0.047 0.000 1.023 413 S CA 1.441 59.602 58.200 -0.065 0.000 0.991 413 S CB -0.264 62.872 63.200 -0.107 0.000 0.792 413 S HN 0.791 nan 8.310 nan 0.000 0.488 414 R N -0.288 120.148 120.500 -0.107 0.000 2.275 414 R HA 0.227 4.568 4.340 0.002 0.000 0.199 414 R C 0.565 176.884 176.300 0.032 0.000 0.989 414 R CA 0.248 56.297 56.100 -0.085 0.000 1.016 414 R CB -0.350 29.698 30.300 -0.419 0.000 0.918 414 R HN 0.446 nan 8.270 nan 0.000 0.473 415 C N 0.913 120.221 119.300 0.014 0.000 2.394 415 C HA 0.182 4.643 4.460 0.002 0.000 0.362 415 C C 1.968 176.948 174.990 -0.017 0.000 1.268 415 C CA -0.626 58.425 59.018 0.055 0.000 1.828 415 C CB 0.484 28.314 27.740 0.149 0.000 2.442 415 C HN 0.284 nan 8.230 nan 0.000 0.549 416 V N 6.089 125.946 119.914 -0.095 0.000 3.306 416 V HA 0.217 4.338 4.120 0.002 0.000 0.264 416 V C 1.712 177.837 176.094 0.052 0.000 1.149 416 V CA 2.017 64.171 62.300 -0.243 0.000 1.143 416 V CB -0.174 31.483 31.823 -0.278 0.000 0.767 416 V HN 1.069 nan 8.190 nan 0.000 0.476 417 G N -0.591 108.259 108.800 0.083 0.000 3.609 417 G HA2 0.097 4.058 3.960 0.002 0.000 0.280 417 G HA3 0.097 4.058 3.960 0.002 0.000 0.280 417 G C 1.145 176.054 174.900 0.015 0.000 1.155 417 G CA -0.373 44.774 45.100 0.079 0.000 0.876 417 G HN 0.417 nan 8.290 nan 0.000 0.535 418 R N -0.186 120.253 120.500 -0.103 0.000 2.285 418 R HA 0.129 4.471 4.340 0.002 0.000 0.213 418 R C 1.958 177.714 176.300 -0.906 0.000 1.068 418 R CA 0.155 55.895 56.100 -0.601 0.000 1.004 418 R CB -0.099 29.968 30.300 -0.388 0.000 0.873 418 R HN 0.431 nan 8.270 nan 0.000 0.467 419 I N 0.884 121.024 120.570 -0.717 0.000 2.700 419 I HA -0.242 3.929 4.170 0.002 0.000 0.261 419 I C 1.285 177.207 176.117 -0.325 0.000 1.219 419 I CA 1.203 62.194 61.300 -0.515 0.000 1.463 419 I CB 0.157 38.078 38.000 -0.130 0.000 1.092 419 I HN 0.219 nan 8.210 nan 0.000 0.452 420 Q N 0.390 119.952 119.800 -0.396 0.000 2.425 420 Q HA -0.118 4.223 4.340 0.002 0.000 0.204 420 Q C 1.674 177.195 176.000 -0.799 0.000 0.933 420 Q CA 0.456 56.057 55.803 -0.336 0.000 0.939 420 Q CB -0.244 28.489 28.738 -0.009 0.000 1.044 420 Q HN 0.763 nan 8.270 nan 0.000 0.513 421 W N 1.427 121.837 121.300 -1.483 0.000 2.274 421 W HA -0.293 4.368 4.660 0.002 0.000 0.314 421 W C 1.291 177.468 176.519 -0.571 0.000 1.254 421 W CA 1.776 58.165 57.345 -1.594 0.000 1.265 421 W CB -1.278 27.490 29.460 -1.153 0.000 1.141 421 W HN 0.198 nan 8.180 nan 0.000 0.505 422 S N 0.325 115.152 115.700 -1.456 0.000 2.496 422 S HA 0.004 4.475 4.470 0.002 0.000 0.224 422 S C 0.997 175.297 174.600 -0.499 0.000 0.996 422 S CA 0.520 57.958 58.200 -1.270 0.000 0.927 422 S CB -0.306 62.032 63.200 -1.438 0.000 0.774 422 S HN 0.310 nan 8.310 nan 0.000 0.524 423 K N 0.994 121.221 120.400 -0.288 0.000 2.290 423 K HA 0.492 4.813 4.320 0.002 0.000 0.250 423 K C -1.549 175.117 176.600 0.110 0.000 1.092 423 K CA -0.621 55.626 56.287 -0.066 0.000 1.006 423 K CB 0.247 32.740 32.500 -0.013 0.000 1.549 423 K HN 0.267 nan 8.250 nan 0.000 0.436 424 L N 2.755 124.018 121.223 0.066 0.000 2.464 424 L HA 0.344 4.685 4.340 0.002 0.000 0.266 424 L C -1.432 175.396 176.870 -0.070 0.000 0.965 424 L CA -0.457 54.426 54.840 0.072 0.000 0.833 424 L CB 2.015 44.175 42.059 0.169 0.000 1.296 424 L HN 0.418 nan 8.230 nan 0.000 0.405 425 Q N 3.063 122.760 119.800 -0.171 0.000 2.296 425 Q HA 0.569 4.911 4.340 0.002 0.000 0.257 425 Q C -1.683 173.952 176.000 -0.607 0.000 0.942 425 Q CA -0.221 55.329 55.803 -0.421 0.000 0.939 425 Q CB 1.449 29.841 28.738 -0.577 0.000 1.198 425 Q HN 0.506 nan 8.270 nan 0.000 0.429 426 V N 6.504 126.115 119.914 -0.504 0.000 2.347 426 V HA 0.421 4.542 4.120 0.002 0.000 0.280 426 V C -0.566 175.302 176.094 -0.377 0.000 1.021 426 V CA -0.422 61.644 62.300 -0.391 0.000 0.847 426 V CB 0.550 32.249 31.823 -0.207 0.000 0.990 426 V HN 0.723 nan 8.190 nan 0.000 0.444 427 F N 2.904 122.751 119.950 -0.172 0.000 2.334 427 F HA 0.313 4.841 4.527 0.002 0.000 0.367 427 F C 0.629 176.293 175.800 -0.225 0.000 1.115 427 F CA -0.694 57.207 58.000 -0.165 0.000 1.116 427 F CB 1.141 40.069 39.000 -0.120 0.000 1.230 427 F HN 0.430 nan 8.300 nan 0.000 0.484 428 D N 3.873 124.270 120.400 -0.004 0.000 2.359 428 D HA 0.164 4.805 4.640 0.002 0.000 0.250 428 D C 0.409 176.549 176.300 -0.268 0.000 1.264 428 D CA 0.217 54.132 54.000 -0.141 0.000 0.911 428 D CB 1.251 42.002 40.800 -0.081 0.000 1.056 428 D HN 0.612 nan 8.370 nan 0.000 0.499 429 A N 4.660 127.138 122.820 -0.569 0.000 2.460 429 A HA 0.113 4.434 4.320 0.002 0.000 0.258 429 A C 1.865 179.134 177.584 -0.524 0.000 1.300 429 A CA -0.303 51.117 52.037 -1.028 0.000 0.913 429 A CB 0.004 17.966 19.000 -1.730 0.000 1.031 429 A HN 0.536 nan 8.150 nan 0.000 0.512 430 R N 0.506 120.833 120.500 -0.288 0.000 2.200 430 R HA -0.177 4.165 4.340 0.002 0.000 0.234 430 R C 1.070 177.316 176.300 -0.090 0.000 1.127 430 R CA 1.683 57.692 56.100 -0.151 0.000 0.989 430 R CB -0.182 30.080 30.300 -0.063 0.000 0.869 430 R HN 0.806 nan 8.270 nan 0.000 0.459 431 D N -1.002 119.371 120.400 -0.045 0.000 2.347 431 D HA -0.061 4.580 4.640 0.002 0.000 0.213 431 D C 0.522 176.886 176.300 0.107 0.000 0.985 431 D CA -0.117 53.911 54.000 0.048 0.000 0.879 431 D CB -0.159 40.693 40.800 0.086 0.000 0.919 431 D HN 0.017 nan 8.370 nan 0.000 0.526 432 C N 1.019 120.373 119.300 0.090 0.000 2.665 432 C HA 0.312 4.774 4.460 0.002 0.000 0.416 432 C C 1.779 176.934 174.990 0.275 0.000 1.305 432 C CA 1.071 60.226 59.018 0.228 0.000 1.903 432 C CB -0.002 27.900 27.740 0.270 0.000 2.704 432 C HN 0.634 nan 8.230 nan 0.000 0.629 433 T N -0.214 114.549 114.554 0.348 0.000 3.131 433 T HA 0.252 4.604 4.350 0.002 0.000 0.283 433 T C 0.168 175.053 174.700 0.308 0.000 0.906 433 T CA 0.540 62.867 62.100 0.379 0.000 0.882 433 T CB -0.240 68.774 68.868 0.243 0.000 1.208 433 T HN 0.918 nan 8.240 nan 0.000 0.561 434 T N -1.526 113.202 114.554 0.289 0.000 2.887 434 T HA 0.832 5.183 4.350 0.002 0.000 0.292 434 T C 1.382 176.213 174.700 0.220 0.000 1.087 434 T CA -0.212 62.023 62.100 0.225 0.000 1.009 434 T CB 1.524 70.526 68.868 0.223 0.000 1.203 434 T HN 0.091 nan 8.240 nan 0.000 0.518 435 A N -0.147 122.799 122.820 0.209 0.000 1.929 435 A HA 0.033 4.354 4.320 0.002 0.000 0.216 435 A C 1.990 179.650 177.584 0.127 0.000 1.176 435 A CA 1.470 53.637 52.037 0.217 0.000 0.628 435 A CB -1.385 17.792 19.000 0.294 0.000 0.816 435 A HN 1.002 nan 8.150 nan 0.000 0.444 436 H N -0.694 118.463 119.070 0.145 0.000 2.387 436 H HA -0.016 4.541 4.556 0.002 0.000 0.299 436 H C 2.333 177.656 175.328 -0.009 0.000 1.090 436 H CA 1.647 57.669 56.048 -0.045 0.000 1.332 436 H CB -0.144 29.680 29.762 0.103 0.000 1.386 436 H HN 0.486 nan 8.280 nan 0.000 0.516 437 G N -0.453 108.478 108.800 0.219 0.000 2.421 437 G HA2 -0.207 3.755 3.960 0.002 0.000 0.217 437 G HA3 -0.207 3.755 3.960 0.002 0.000 0.217 437 G C 1.610 176.701 174.900 0.319 0.000 1.143 437 G CA 0.605 45.843 45.100 0.229 0.000 0.784 437 G HN 0.282 nan 8.290 nan 0.000 0.541 438 M N -0.555 119.188 119.600 0.239 0.000 2.132 438 M HA 0.106 4.587 4.480 0.002 0.000 0.263 438 M C 2.234 178.653 176.300 0.200 0.000 1.065 438 M CA 1.072 56.487 55.300 0.192 0.000 1.122 438 M CB -0.312 32.191 32.600 -0.162 0.000 1.365 438 M HN 0.318 nan 8.290 nan 0.000 0.411 439 F N 1.097 120.919 119.950 -0.213 0.000 2.091 439 F HA -0.355 4.173 4.527 0.002 0.000 0.299 439 F C 2.113 177.818 175.800 -0.158 0.000 1.103 439 F CA 1.990 59.765 58.000 -0.376 0.000 1.228 439 F CB -0.209 38.126 39.000 -1.108 0.000 0.984 439 F HN 0.207 nan 8.300 nan 0.000 0.477 440 N N -0.468 118.048 118.700 -0.308 0.000 2.069 440 N HA -0.270 4.471 4.740 0.002 0.000 0.191 440 N C 1.748 177.090 175.510 -0.280 0.000 1.031 440 N CA 2.087 54.909 53.050 -0.381 0.000 0.852 440 N CB -0.710 37.624 38.487 -0.255 0.000 1.018 440 N HN 0.457 nan 8.380 nan 0.000 0.423 441 Y N 0.431 120.688 120.300 -0.071 0.000 2.181 441 Y HA -0.043 4.508 4.550 0.002 0.000 0.288 441 Y C 2.151 178.031 175.900 -0.034 0.000 1.146 441 Y CA 1.158 59.228 58.100 -0.049 0.000 1.164 441 Y CB -0.096 38.414 38.460 0.083 0.000 0.982 441 Y HN 0.136 nan 8.280 nan 0.000 0.515 442 I N -1.580 119.105 120.570 0.192 0.000 2.226 442 I HA -0.368 3.803 4.170 0.002 0.000 0.245 442 I C 2.331 178.450 176.117 0.003 0.000 1.100 442 I CA 0.987 62.358 61.300 0.118 0.000 1.374 442 I CB -0.589 37.493 38.000 0.137 0.000 1.057 442 I HN 0.319 nan 8.210 nan 0.000 0.413 443 C N 0.952 120.135 119.300 -0.194 0.000 2.413 443 C HA -0.156 4.305 4.460 0.002 0.000 0.276 443 C C 2.621 177.543 174.990 -0.115 0.000 1.248 443 C CA 1.063 59.944 59.018 -0.229 0.000 1.742 443 C CB -1.427 26.026 27.740 -0.480 0.000 2.017 443 C HN 0.553 nan 8.230 nan 0.000 0.481 444 N N -0.223 118.385 118.700 -0.154 0.000 2.166 444 N HA -0.132 4.609 4.740 0.002 0.000 0.186 444 N C 1.397 176.874 175.510 -0.055 0.000 1.019 444 N CA 1.413 54.362 53.050 -0.167 0.000 0.856 444 N CB -0.770 37.517 38.487 -0.333 0.000 0.993 444 N HN 0.751 nan 8.380 nan 0.000 0.426 445 H N 0.298 119.320 119.070 -0.080 0.000 2.270 445 H HA -0.018 4.540 4.556 0.002 0.000 0.299 445 H C 1.857 177.298 175.328 0.187 0.000 1.077 445 H CA 1.850 57.989 56.048 0.153 0.000 1.294 445 H CB -0.074 29.794 29.762 0.178 0.000 1.371 445 H HN -0.103 nan 8.280 nan 0.000 0.491 446 V N 1.029 121.136 119.914 0.322 0.000 2.250 446 V HA -0.347 3.775 4.120 0.002 0.000 0.250 446 V C 2.500 178.679 176.094 0.142 0.000 1.060 446 V CA 2.463 64.887 62.300 0.206 0.000 1.030 446 V CB -0.666 31.212 31.823 0.091 0.000 0.643 446 V HN 0.452 nan 8.190 nan 0.000 0.445 447 K N -1.046 119.410 120.400 0.094 0.000 2.032 447 K HA -0.264 4.057 4.320 0.002 0.000 0.209 447 K C 2.261 178.905 176.600 0.074 0.000 1.048 447 K CA 2.173 58.495 56.287 0.058 0.000 0.927 447 K CB -0.469 32.044 32.500 0.023 0.000 0.712 447 K HN 0.508 nan 8.250 nan 0.000 0.441 448 Y N 0.780 121.101 120.300 0.035 0.000 2.097 448 Y HA -0.270 4.282 4.550 0.002 0.000 0.282 448 Y C 2.038 177.983 175.900 0.074 0.000 1.152 448 Y CA 1.990 60.134 58.100 0.072 0.000 1.136 448 Y CB -0.725 37.842 38.460 0.177 0.000 0.975 448 Y HN 0.186 nan 8.280 nan 0.000 0.498 449 A N -0.782 122.050 122.820 0.020 0.000 1.877 449 A HA -0.179 4.143 4.320 0.002 0.000 0.216 449 A C 2.247 179.809 177.584 -0.037 0.000 1.186 449 A CA 2.330 54.348 52.037 -0.031 0.000 0.620 449 A CB -1.399 17.684 19.000 0.138 0.000 0.822 449 A HN 0.533 nan 8.150 nan 0.000 0.443 450 T N -0.395 114.168 114.554 0.015 0.000 2.746 450 T HA -0.160 4.192 4.350 0.002 0.000 0.267 450 T C 1.004 175.679 174.700 -0.042 0.000 1.039 450 T CA 1.184 63.294 62.100 0.017 0.000 1.142 450 T CB -0.614 68.274 68.868 0.034 0.000 0.866 450 T HN 0.763 nan 8.240 nan 0.000 0.444 451 N N 1.022 119.668 118.700 -0.089 0.000 2.714 451 N HA -0.246 4.495 4.740 0.002 0.000 0.252 451 N C -0.830 174.636 175.510 -0.073 0.000 1.014 451 N CA 0.173 53.152 53.050 -0.119 0.000 0.735 451 N CB -0.809 37.563 38.487 -0.192 0.000 0.924 451 N HN 0.429 nan 8.380 nan 0.000 0.540 452 K N -1.480 118.893 120.400 -0.046 0.000 3.156 452 K HA -0.266 4.055 4.320 0.002 0.000 0.266 452 K C 1.063 177.636 176.600 -0.046 0.000 0.966 452 K CA 0.859 57.123 56.287 -0.039 0.000 0.719 452 K CB -1.821 30.656 32.500 -0.039 0.000 1.333 452 K HN 0.884 nan 8.250 nan 0.000 0.468 453 G N 0.291 109.069 108.800 -0.038 0.000 2.253 453 G HA2 -0.338 3.624 3.960 0.002 0.000 0.251 453 G HA3 -0.338 3.624 3.960 0.002 0.000 0.251 453 G C 0.134 175.002 174.900 -0.054 0.000 0.998 453 G CA 0.276 45.352 45.100 -0.040 0.000 0.621 453 G HN 0.429 nan 8.290 nan 0.000 0.524 454 N N 1.148 119.804 118.700 -0.074 0.000 3.250 454 N HA 0.370 5.111 4.740 0.002 0.000 0.307 454 N C 0.678 176.124 175.510 -0.107 0.000 1.355 454 N CA -0.418 52.568 53.050 -0.108 0.000 1.192 454 N CB -0.572 37.852 38.487 -0.105 0.000 1.478 454 N HN 0.300 nan 8.380 nan 0.000 0.543 455 L N 1.185 122.371 121.223 -0.061 0.000 2.685 455 L HA -0.147 4.194 4.340 0.002 0.000 0.305 455 L C 0.912 177.826 176.870 0.073 0.000 1.258 455 L CA 1.293 56.153 54.840 0.033 0.000 0.876 455 L CB 0.069 42.236 42.059 0.180 0.000 1.124 455 L HN 0.234 nan 8.230 nan 0.000 0.507 456 R N 1.376 121.920 120.500 0.074 0.000 2.628 456 R HA 0.463 4.804 4.340 0.002 0.000 0.288 456 R C -0.643 175.744 176.300 0.144 0.000 0.980 456 R CA -0.794 55.362 56.100 0.094 0.000 0.891 456 R CB 1.842 32.036 30.300 -0.177 0.000 1.188 456 R HN 0.561 nan 8.270 nan 0.000 0.450 457 S N 1.183 116.989 115.700 0.177 0.000 2.562 457 S HA 0.540 5.011 4.470 0.002 0.000 0.281 457 S C -0.404 174.189 174.600 -0.011 0.000 1.333 457 S CA -0.102 58.110 58.200 0.020 0.000 1.052 457 S CB 1.191 64.380 63.200 -0.018 0.000 0.884 457 S HN 0.681 nan 8.310 nan 0.000 0.506 458 A N 2.715 125.473 122.820 -0.103 0.000 2.608 458 A HA 0.789 5.111 4.320 0.002 0.000 0.292 458 A C -1.440 176.087 177.584 -0.095 0.000 1.066 458 A CA -0.615 51.279 52.037 -0.237 0.000 0.676 458 A CB 1.107 19.888 19.000 -0.366 0.000 1.277 458 A HN 0.785 nan 8.150 nan 0.000 0.413 459 I N 0.556 121.064 120.570 -0.103 0.000 2.722 459 I HA 0.564 4.735 4.170 0.002 0.000 0.292 459 I C -1.248 174.938 176.117 0.115 0.000 1.267 459 I CA -0.087 61.316 61.300 0.171 0.000 1.036 459 I CB 2.350 40.407 38.000 0.094 0.000 1.281 459 I HN 0.627 nan 8.210 nan 0.000 0.423 460 T N 7.926 122.617 114.554 0.228 0.000 2.770 460 T HA 0.573 4.925 4.350 0.002 0.000 0.283 460 T C -0.360 174.175 174.700 -0.275 0.000 0.988 460 T CA -0.198 61.917 62.100 0.025 0.000 0.957 460 T CB 0.796 69.707 68.868 0.071 0.000 0.930 460 T HN 0.300 nan 8.240 nan 0.000 0.443 461 I N 4.319 124.653 120.570 -0.394 0.000 2.328 461 I HA 0.394 4.565 4.170 0.002 0.000 0.287 461 I C -0.257 175.554 176.117 -0.510 0.000 1.012 461 I CA -0.625 60.436 61.300 -0.399 0.000 1.195 461 I CB 0.616 38.354 38.000 -0.435 0.000 1.350 461 I HN 0.463 nan 8.210 nan 0.000 0.464 462 F N 6.701 126.573 119.950 -0.130 0.000 2.352 462 F HA 0.399 4.928 4.527 0.002 0.000 0.304 462 F C -1.828 173.828 175.800 -0.240 0.000 1.215 462 F CA -2.156 55.674 58.000 -0.283 0.000 1.121 462 F CB -0.309 38.528 39.000 -0.272 0.000 1.329 462 F HN 0.229 nan 8.300 nan 0.000 0.528 463 P HA 0.004 nan 4.420 nan 0.000 0.265 463 P C -1.013 176.245 177.300 -0.071 0.000 1.193 463 P CA -0.135 62.795 63.100 -0.283 0.000 0.765 463 P CB 0.191 31.533 31.700 -0.596 0.000 0.823 464 Q N 3.271 122.989 119.800 -0.137 0.000 2.524 464 Q HA 0.107 4.448 4.340 0.002 0.000 0.246 464 Q C 0.023 175.914 176.000 -0.181 0.000 1.063 464 Q CA -0.316 55.176 55.803 -0.519 0.000 0.945 464 Q CB 0.738 28.917 28.738 -0.933 0.000 1.292 464 Q HN 0.345 nan 8.270 nan 0.000 0.518 465 R N 0.117 120.501 120.500 -0.193 0.000 2.543 465 R HA 0.049 4.391 4.340 0.002 0.000 0.277 465 R C 0.496 176.770 176.300 -0.043 0.000 1.074 465 R CA 0.962 57.042 56.100 -0.033 0.000 1.076 465 R CB 0.603 30.880 30.300 -0.038 0.000 0.993 465 R HN 1.006 nan 8.270 nan 0.000 0.459 466 T N -1.020 113.550 114.554 0.026 0.000 3.272 466 T HA 0.162 4.513 4.350 0.002 0.000 0.247 466 T C 0.772 175.484 174.700 0.021 0.000 0.990 466 T CA 0.333 62.443 62.100 0.017 0.000 1.213 466 T CB 0.328 69.219 68.868 0.039 0.000 1.124 466 T HN 0.651 nan 8.240 nan 0.000 0.401 467 D N -0.350 120.068 120.400 0.030 0.000 1.831 467 D HA 0.041 4.682 4.640 0.002 0.000 0.046 467 D C 1.622 177.917 176.300 -0.008 0.000 1.453 467 D CA 0.727 54.737 54.000 0.016 0.000 0.622 467 D CB -0.587 40.217 40.800 0.007 0.000 3.230 467 D HN 0.401 nan 8.370 nan 0.000 0.191 468 G N 0.782 109.549 108.800 -0.055 0.000 2.608 468 G HA2 -0.042 3.919 3.960 0.002 0.000 0.210 468 G HA3 -0.042 3.919 3.960 0.002 0.000 0.210 468 G C 1.468 176.212 174.900 -0.259 0.000 1.139 468 G CA 1.176 46.176 45.100 -0.166 0.000 0.812 468 G HN 0.238 nan 8.290 nan 0.000 0.529 469 K N 0.169 120.513 120.400 -0.092 0.000 2.107 469 K HA -0.149 4.173 4.320 0.002 0.000 0.211 469 K C 0.440 177.054 176.600 0.022 0.000 1.049 469 K CA 1.233 57.504 56.287 -0.027 0.000 0.927 469 K CB -0.510 32.026 32.500 0.060 0.000 0.714 469 K HN 0.612 nan 8.250 nan 0.000 0.452 470 H N -3.385 115.708 119.070 0.038 0.000 2.976 470 H HA -0.085 4.473 4.556 0.002 0.000 0.207 470 H C -1.431 173.913 175.328 0.027 0.000 1.116 470 H CA -0.295 55.762 56.048 0.014 0.000 1.650 470 H CB -0.589 29.154 29.762 -0.032 0.000 1.680 470 H HN 0.148 nan 8.280 nan 0.000 0.381 471 D N 1.140 121.638 120.400 0.164 0.000 2.304 471 D HA 0.290 4.932 4.640 0.002 0.000 0.250 471 D C -0.674 175.619 176.300 -0.011 0.000 1.107 471 D CA 0.340 54.409 54.000 0.114 0.000 0.885 471 D CB 0.506 41.360 40.800 0.090 0.000 1.192 471 D HN 0.135 nan 8.370 nan 0.000 0.436 472 F N 2.277 122.274 119.950 0.077 0.000 2.411 472 F HA 0.461 4.989 4.527 0.002 0.000 0.352 472 F C 0.557 176.397 175.800 0.066 0.000 1.123 472 F CA -0.634 57.390 58.000 0.039 0.000 1.044 472 F CB 0.973 39.985 39.000 0.021 0.000 1.135 472 F HN -0.118 nan 8.300 nan 0.000 0.461 473 R N 2.524 123.160 120.500 0.225 0.000 2.538 473 R HA 0.402 4.743 4.340 0.002 0.000 0.292 473 R C -1.479 175.011 176.300 0.315 0.000 1.008 473 R CA -0.878 55.373 56.100 0.252 0.000 0.896 473 R CB 2.055 32.492 30.300 0.228 0.000 1.187 473 R HN 0.367 nan 8.270 nan 0.000 0.440 474 V N 4.470 124.516 119.914 0.219 0.000 2.370 474 V HA 0.033 4.155 4.120 0.002 0.000 0.257 474 V C 0.661 176.921 176.094 0.278 0.000 1.064 474 V CA -0.246 62.172 62.300 0.196 0.000 0.975 474 V CB 0.389 32.284 31.823 0.119 0.000 1.067 474 V HN 0.711 nan 8.190 nan 0.000 0.485 475 W N 2.976 124.302 121.300 0.043 0.000 2.632 475 W HA -0.031 4.630 4.660 0.002 0.000 0.248 475 W C 0.868 177.333 176.519 -0.090 0.000 1.259 475 W CA -0.206 57.213 57.345 0.123 0.000 1.288 475 W CB -0.919 28.716 29.460 0.292 0.000 1.136 475 W HN 0.505 nan 8.180 nan 0.000 0.640 476 N N -1.020 117.654 118.700 -0.044 0.000 2.524 476 N HA 0.103 4.844 4.740 0.002 0.000 0.283 476 N C 1.088 176.431 175.510 -0.279 0.000 1.142 476 N CA 0.115 52.896 53.050 -0.449 0.000 0.984 476 N CB 1.161 39.484 38.487 -0.274 0.000 1.155 476 N HN -0.313 nan 8.380 nan 0.000 0.467 477 S N 0.670 116.174 115.700 -0.327 0.000 2.355 477 S HA -0.086 4.385 4.470 0.002 0.000 0.222 477 S C 0.194 174.701 174.600 -0.155 0.000 1.031 477 S CA 1.222 59.325 58.200 -0.162 0.000 0.993 477 S CB -0.064 63.072 63.200 -0.107 0.000 0.859 477 S HN 0.594 nan 8.310 nan 0.000 0.453 478 Q N -0.628 119.062 119.800 -0.183 0.000 2.397 478 Q HA 0.395 4.736 4.340 0.002 0.000 0.275 478 Q C -0.031 175.836 176.000 -0.223 0.000 1.090 478 Q CA -0.721 54.965 55.803 -0.195 0.000 0.809 478 Q CB 1.506 30.159 28.738 -0.141 0.000 1.362 478 Q HN -0.042 nan 8.270 nan 0.000 0.431 479 L N 0.945 122.036 121.223 -0.221 0.000 1.990 479 L HA -0.080 4.262 4.340 0.002 0.000 0.213 479 L C 0.572 177.299 176.870 -0.239 0.000 1.072 479 L CA 1.887 56.615 54.840 -0.187 0.000 0.755 479 L CB -0.213 41.741 42.059 -0.175 0.000 0.889 479 L HN 0.579 nan 8.230 nan 0.000 0.432 480 I N -0.494 119.844 120.570 -0.386 0.000 2.339 480 I HA 0.320 4.492 4.170 0.002 0.000 0.290 480 I C 0.090 175.613 176.117 -0.990 0.000 0.994 480 I CA -0.161 60.759 61.300 -0.633 0.000 1.191 480 I CB 0.940 38.504 38.000 -0.728 0.000 1.343 480 I HN 0.097 nan 8.210 nan 0.000 0.458 481 R N 4.364 124.431 120.500 -0.721 0.000 2.716 481 R HA 0.477 4.819 4.340 0.002 0.000 0.271 481 R C -1.675 174.406 176.300 -0.364 0.000 1.028 481 R CA -1.024 54.739 56.100 -0.562 0.000 0.883 481 R CB 2.308 32.481 30.300 -0.212 0.000 1.250 481 R HN 0.391 nan 8.270 nan 0.000 0.465 482 Y N 0.025 120.351 120.300 0.043 0.000 2.376 482 Y HA 0.533 5.084 4.550 0.002 0.000 0.325 482 Y C 0.796 176.739 175.900 0.073 0.000 1.199 482 Y CA -0.891 57.281 58.100 0.120 0.000 1.206 482 Y CB 1.637 40.257 38.460 0.267 0.000 1.229 482 Y HN 0.622 nan 8.280 nan 0.000 0.480 483 A N 1.209 124.163 122.820 0.223 0.000 2.296 483 A HA 0.690 5.012 4.320 0.002 0.000 0.264 483 A C 0.231 177.649 177.584 -0.276 0.000 1.097 483 A CA 0.178 52.181 52.037 -0.057 0.000 0.811 483 A CB -0.045 18.934 19.000 -0.035 0.000 1.072 483 A HN 0.874 nan 8.150 nan 0.000 0.495 484 G N -0.750 107.745 108.800 -0.507 0.000 2.687 484 G HA2 0.579 4.541 3.960 0.002 0.000 0.301 484 G HA3 0.579 4.541 3.960 0.002 0.000 0.301 484 G C -1.511 173.054 174.900 -0.557 0.000 1.416 484 G CA -0.307 44.531 45.100 -0.438 0.000 1.005 484 G HN 0.533 nan 8.290 nan 0.000 0.509 485 Y N 0.666 120.977 120.300 0.018 0.000 2.350 485 Y HA 0.485 5.037 4.550 0.002 0.000 0.338 485 Y C 0.510 176.407 175.900 -0.005 0.000 0.961 485 Y CA -1.055 57.052 58.100 0.012 0.000 1.100 485 Y CB 2.471 40.938 38.460 0.011 0.000 1.179 485 Y HN 0.331 nan 8.280 nan 0.000 0.454 486 K N 2.800 123.276 120.400 0.128 0.000 2.315 486 K HA 0.128 4.449 4.320 0.002 0.000 0.291 486 K C -0.279 176.362 176.600 0.069 0.000 1.074 486 K CA -0.380 55.949 56.287 0.071 0.000 0.936 486 K CB 0.315 32.840 32.500 0.043 0.000 1.049 486 K HN 0.535 nan 8.250 nan 0.000 0.471 487 Q N 3.749 123.582 119.800 0.056 0.000 2.373 487 Q HA 0.062 4.404 4.340 0.002 0.000 0.255 487 Q C -1.568 174.444 176.000 0.020 0.000 0.980 487 Q CA -1.816 54.007 55.803 0.033 0.000 0.882 487 Q CB 0.827 29.580 28.738 0.026 0.000 1.249 487 Q HN 0.371 nan 8.270 nan 0.000 0.438 488 P HA -0.115 nan 4.420 nan 0.000 0.222 488 P C -0.555 176.748 177.300 0.005 0.000 1.147 488 P CA 1.067 64.170 63.100 0.005 0.000 0.790 488 P CB 0.398 32.096 31.700 -0.002 0.000 0.780 489 D N -0.737 119.666 120.400 0.005 0.000 2.352 489 D HA 0.154 4.795 4.640 0.002 0.000 0.236 489 D C 1.522 177.826 176.300 0.008 0.000 1.148 489 D CA 0.524 54.526 54.000 0.004 0.000 0.844 489 D CB -0.164 40.637 40.800 0.002 0.000 0.933 489 D HN 0.231 nan 8.370 nan 0.000 0.507 490 G N 1.548 110.354 108.800 0.011 0.000 2.900 490 G HA2 -0.379 3.582 3.960 0.002 0.000 0.223 490 G HA3 -0.379 3.582 3.960 0.002 0.000 0.223 490 G C 0.728 175.637 174.900 0.015 0.000 1.293 490 G CA 0.335 45.442 45.100 0.013 0.000 0.792 490 G HN 0.556 nan 8.290 nan 0.000 0.527 491 S N 0.302 116.011 115.700 0.015 0.000 2.553 491 S HA 0.426 4.897 4.470 0.002 0.000 0.271 491 S C 0.075 174.688 174.600 0.022 0.000 1.362 491 S CA 1.038 59.248 58.200 0.017 0.000 1.010 491 S CB 1.158 64.367 63.200 0.016 0.000 0.865 491 S HN 0.992 nan 8.310 nan 0.000 0.543 492 T N 1.937 116.501 114.554 0.018 0.000 2.841 492 T HA 0.441 4.792 4.350 0.002 0.000 0.285 492 T C -0.879 173.832 174.700 0.019 0.000 0.991 492 T CA -0.561 61.551 62.100 0.019 0.000 0.966 492 T CB 0.988 69.850 68.868 -0.010 0.000 0.962 492 T HN 0.499 nan 8.240 nan 0.000 0.438 493 L N 4.159 125.430 121.223 0.080 0.000 2.292 493 L HA 0.736 5.077 4.340 0.002 0.000 0.284 493 L C 0.761 177.671 176.870 0.068 0.000 1.065 493 L CA 1.004 55.907 54.840 0.105 0.000 0.806 493 L CB -0.173 42.002 42.059 0.193 0.000 1.175 493 L HN 0.986 nan 8.230 nan 0.000 0.431 494 G N 4.153 112.922 108.800 -0.051 0.000 2.828 494 G HA2 -0.230 3.732 3.960 0.002 0.000 0.463 494 G HA3 -0.230 3.732 3.960 0.002 0.000 0.463 494 G C -0.468 174.166 174.900 -0.443 0.000 1.394 494 G CA -0.221 44.780 45.100 -0.165 0.000 0.862 494 G HN 0.927 nan 8.290 nan 0.000 0.540 495 D N 0.793 120.920 120.400 -0.455 0.000 2.554 495 D HA 0.141 4.782 4.640 0.002 0.000 0.251 495 D C -0.514 175.675 176.300 -0.185 0.000 1.213 495 D CA -0.589 53.179 54.000 -0.387 0.000 0.900 495 D CB 0.846 41.756 40.800 0.184 0.000 1.135 495 D HN 0.062 nan 8.370 nan 0.000 0.522 496 P HA -0.052 nan 4.420 nan 0.000 0.221 496 P C 0.844 178.130 177.300 -0.023 0.000 1.150 496 P CA 0.925 63.975 63.100 -0.084 0.000 0.800 496 P CB 0.170 31.829 31.700 -0.068 0.000 0.787 497 A N -0.721 122.107 122.820 0.013 0.000 2.216 497 A HA -0.113 4.209 4.320 0.002 0.000 0.214 497 A C 1.435 179.054 177.584 0.059 0.000 1.160 497 A CA 1.305 53.375 52.037 0.055 0.000 0.725 497 A CB -1.340 17.718 19.000 0.096 0.000 0.784 497 A HN 0.282 nan 8.150 nan 0.000 0.472 498 N N -1.474 117.247 118.700 0.036 0.000 2.170 498 N HA 0.164 4.905 4.740 0.002 0.000 0.222 498 N C 0.775 176.280 175.510 -0.008 0.000 1.218 498 N CA -0.019 53.057 53.050 0.044 0.000 0.889 498 N CB 0.894 39.421 38.487 0.066 0.000 1.083 498 N HN 0.122 nan 8.380 nan 0.000 0.520 499 V N 1.374 121.265 119.914 -0.038 0.000 2.469 499 V HA -0.246 3.875 4.120 0.002 0.000 0.251 499 V C 2.171 178.227 176.094 -0.062 0.000 1.064 499 V CA 1.614 63.875 62.300 -0.065 0.000 1.066 499 V CB -0.255 31.545 31.823 -0.038 0.000 0.667 499 V HN 0.432 nan 8.190 nan 0.000 0.461 500 Q N -1.465 118.306 119.800 -0.050 0.000 2.187 500 Q HA -0.068 4.274 4.340 0.002 0.000 0.199 500 Q C 2.055 177.927 176.000 -0.213 0.000 0.957 500 Q CA 1.249 56.988 55.803 -0.107 0.000 0.857 500 Q CB -0.463 28.235 28.738 -0.066 0.000 0.929 500 Q HN 0.636 nan 8.270 nan 0.000 0.453 501 F N 2.244 122.003 119.950 -0.318 0.000 2.187 501 F HA -0.071 4.458 4.527 0.002 0.000 0.295 501 F C 2.091 177.734 175.800 -0.261 0.000 1.091 501 F CA 1.363 59.130 58.000 -0.389 0.000 1.308 501 F CB -0.357 38.473 39.000 -0.284 0.000 1.030 501 F HN -0.047 nan 8.300 nan 0.000 0.487 502 T N -0.142 114.272 114.554 -0.232 0.000 2.778 502 T HA -0.241 4.110 4.350 0.002 0.000 0.269 502 T C 1.687 176.278 174.700 -0.182 0.000 1.050 502 T CA 1.761 63.716 62.100 -0.240 0.000 1.137 502 T CB -0.298 68.477 68.868 -0.155 0.000 0.860 502 T HN 0.182 nan 8.240 nan 0.000 0.468 503 E N 0.552 120.647 120.200 -0.174 0.000 2.204 503 E HA 0.029 4.380 4.350 0.002 0.000 0.194 503 E C 1.923 178.415 176.600 -0.180 0.000 0.989 503 E CA 0.600 56.930 56.400 -0.117 0.000 0.824 503 E CB -0.332 29.311 29.700 -0.095 0.000 0.756 503 E HN 0.533 nan 8.360 nan 0.000 0.477 504 I N -0.544 119.827 120.570 -0.331 0.000 2.193 504 I HA -0.316 3.855 4.170 0.002 0.000 0.240 504 I C 2.132 178.048 176.117 -0.335 0.000 1.084 504 I CA 0.804 61.900 61.300 -0.339 0.000 1.365 504 I CB -0.362 37.365 38.000 -0.455 0.000 1.064 504 I HN 0.211 nan 8.210 nan 0.000 0.410 505 C N 0.958 119.959 119.300 -0.497 0.000 2.403 505 C HA -0.170 4.291 4.460 0.002 0.000 0.277 505 C C 2.728 177.683 174.990 -0.059 0.000 1.248 505 C CA 0.643 59.438 59.018 -0.373 0.000 1.762 505 C CB -1.040 26.350 27.740 -0.584 0.000 2.014 505 C HN 0.441 nan 8.230 nan 0.000 0.486 506 I N 0.155 120.737 120.570 0.021 0.000 2.252 506 I HA -0.194 3.977 4.170 0.002 0.000 0.245 506 I C 2.240 178.353 176.117 -0.006 0.000 1.102 506 I CA 1.464 62.815 61.300 0.085 0.000 1.385 506 I CB -0.425 37.633 38.000 0.097 0.000 1.064 506 I HN 0.312 nan 8.210 nan 0.000 0.414 507 Q N 0.317 120.086 119.800 -0.052 0.000 2.431 507 Q HA -0.047 4.294 4.340 0.002 0.000 0.210 507 Q C 1.107 177.053 176.000 -0.089 0.000 0.958 507 Q CA 0.484 56.250 55.803 -0.061 0.000 0.957 507 Q CB 0.259 28.962 28.738 -0.059 0.000 1.007 507 Q HN 0.352 nan 8.270 nan 0.000 0.511 508 Q N -2.082 117.655 119.800 -0.104 0.000 2.164 508 Q HA 0.266 4.608 4.340 0.002 0.000 0.226 508 Q C 0.768 176.700 176.000 -0.114 0.000 0.813 508 Q CA 0.599 56.313 55.803 -0.147 0.000 0.978 508 Q CB 1.786 30.392 28.738 -0.220 0.000 1.149 508 Q HN 0.370 nan 8.270 nan 0.000 0.489 509 G N 0.229 108.996 108.800 -0.054 0.000 2.231 509 G HA2 -0.218 3.743 3.960 0.002 0.000 0.206 509 G HA3 -0.218 3.743 3.960 0.002 0.000 0.206 509 G C -0.310 174.614 174.900 0.039 0.000 0.996 509 G CA -0.267 44.814 45.100 -0.032 0.000 0.645 509 G HN 0.236 nan 8.290 nan 0.000 0.498 510 W N 3.362 124.579 121.300 -0.138 0.000 2.343 510 W HA 0.457 5.118 4.660 0.002 0.000 0.337 510 W C 0.728 177.207 176.519 -0.067 0.000 1.320 510 W CA 0.029 57.309 57.345 -0.109 0.000 1.290 510 W CB 0.728 30.119 29.460 -0.115 0.000 1.206 510 W HN 0.015 nan 8.180 nan 0.000 0.565 511 K N 6.904 126.995 120.400 -0.515 0.000 2.222 511 K HA 0.336 4.657 4.320 0.002 0.000 0.243 511 K C -0.492 175.480 176.600 -1.047 0.000 1.160 511 K CA -0.150 55.806 56.287 -0.551 0.000 1.090 511 K CB -0.506 31.803 32.500 -0.318 0.000 1.694 511 K HN 0.494 nan 8.250 nan 0.000 0.361 512 A N 4.578 126.720 122.820 -1.131 0.000 2.522 512 A HA 0.180 4.501 4.320 0.002 0.000 0.256 512 A C -1.619 175.575 177.584 -0.650 0.000 1.086 512 A CA -0.889 50.379 52.037 -1.282 0.000 0.763 512 A CB 0.165 18.859 19.000 -0.510 0.000 1.024 512 A HN 0.487 nan 8.150 nan 0.000 0.502 513 P HA -0.022 nan 4.420 nan 0.000 0.230 513 P C 0.514 177.668 177.300 -0.244 0.000 1.158 513 P CA 0.264 63.215 63.100 -0.249 0.000 0.769 513 P CB 0.056 31.697 31.700 -0.098 0.000 0.807 514 R N -0.883 119.397 120.500 -0.368 0.000 3.264 514 R HA -0.140 4.201 4.340 0.002 0.000 0.251 514 R C 0.373 176.442 176.300 -0.385 0.000 0.971 514 R CA 0.734 56.388 56.100 -0.743 0.000 0.658 514 R CB -1.889 28.041 30.300 -0.617 0.000 1.095 514 R HN 0.349 nan 8.270 nan 0.000 0.443 515 G N -0.959 107.810 108.800 -0.051 0.000 3.119 515 G HA2 0.450 4.411 3.960 0.002 0.000 0.206 515 G HA3 0.450 4.411 3.960 0.002 0.000 0.206 515 G C 0.114 175.105 174.900 0.151 0.000 1.313 515 G CA -0.168 44.957 45.100 0.042 0.000 1.010 515 G HN 0.224 nan 8.290 nan 0.000 0.578 516 R N -1.635 118.873 120.500 0.012 0.000 2.105 516 R HA 0.210 4.551 4.340 0.002 0.000 0.214 516 R C 0.378 176.391 176.300 -0.478 0.000 1.091 516 R CA 0.547 56.510 56.100 -0.228 0.000 1.007 516 R CB -0.036 30.003 30.300 -0.434 0.000 0.912 516 R HN 0.363 nan 8.270 nan 0.000 0.450 517 F N 1.464 121.392 119.950 -0.036 0.000 2.701 517 F HA 0.249 4.777 4.527 0.002 0.000 0.315 517 F C -0.842 174.903 175.800 -0.091 0.000 1.277 517 F CA -0.920 56.792 58.000 -0.479 0.000 1.180 517 F CB 0.746 39.313 39.000 -0.722 0.000 1.273 517 F HN -0.254 nan 8.300 nan 0.000 0.532 518 D N 1.684 122.275 120.400 0.317 0.000 2.393 518 D HA 0.127 4.768 4.640 0.002 0.000 0.232 518 D C 0.218 176.859 176.300 0.569 0.000 1.192 518 D CA 0.138 54.415 54.000 0.462 0.000 0.882 518 D CB 1.444 42.571 40.800 0.546 0.000 1.038 518 D HN -0.035 nan 8.370 nan 0.000 0.499 519 V N 3.719 123.948 119.914 0.525 0.000 2.509 519 V HA -0.080 4.041 4.120 0.002 0.000 0.297 519 V C 1.132 177.339 176.094 0.188 0.000 1.014 519 V CA -0.044 62.441 62.300 0.308 0.000 1.127 519 V CB -0.029 31.908 31.823 0.190 0.000 0.925 519 V HN 0.371 nan 8.190 nan 0.000 0.480 520 L N 8.437 129.645 121.223 -0.024 0.000 2.452 520 L HA 0.322 4.663 4.340 0.002 0.000 0.267 520 L C -1.600 175.059 176.870 -0.352 0.000 1.188 520 L CA -1.330 53.293 54.840 -0.362 0.000 0.821 520 L CB 0.869 42.777 42.059 -0.253 0.000 1.102 520 L HN 0.495 nan 8.230 nan 0.000 0.470 521 P HA 0.124 nan 4.420 nan 0.000 0.274 521 P C -0.949 176.230 177.300 -0.200 0.000 1.231 521 P CA -0.394 62.457 63.100 -0.416 0.000 0.790 521 P CB 0.874 32.151 31.700 -0.705 0.000 0.951 522 L N 2.231 123.410 121.223 -0.073 0.000 2.349 522 L HA 0.237 4.578 4.340 0.002 0.000 0.275 522 L C 0.548 177.413 176.870 -0.009 0.000 1.115 522 L CA -0.595 54.270 54.840 0.041 0.000 0.820 522 L CB 0.435 42.587 42.059 0.156 0.000 1.135 522 L HN 0.288 nan 8.230 nan 0.000 0.445 523 L N 5.599 126.862 121.223 0.067 0.000 2.401 523 L HA 0.457 4.798 4.340 0.002 0.000 0.263 523 L C -0.758 176.074 176.870 -0.063 0.000 1.004 523 L CA -0.012 54.785 54.840 -0.072 0.000 0.881 523 L CB 0.866 42.943 42.059 0.029 0.000 1.219 523 L HN 0.352 nan 8.230 nan 0.000 0.441 524 L N 3.593 124.765 121.223 -0.085 0.000 2.325 524 L HA 0.558 4.899 4.340 0.002 0.000 0.279 524 L C -0.068 176.669 176.870 -0.223 0.000 1.054 524 L CA -0.475 54.336 54.840 -0.048 0.000 0.804 524 L CB 1.537 43.663 42.059 0.113 0.000 1.200 524 L HN 0.586 nan 8.230 nan 0.000 0.436 525 Q N 2.452 122.155 119.800 -0.162 0.000 2.341 525 Q HA 0.681 5.023 4.340 0.002 0.000 0.268 525 Q C -1.340 174.568 176.000 -0.153 0.000 1.013 525 Q CA -0.565 55.119 55.803 -0.198 0.000 0.798 525 Q CB 1.970 30.712 28.738 0.006 0.000 1.253 525 Q HN 0.791 nan 8.270 nan 0.000 0.457 526 A N 4.078 126.757 122.820 -0.234 0.000 2.350 526 A HA 0.423 4.744 4.320 0.002 0.000 0.324 526 A C 0.098 177.289 177.584 -0.656 0.000 1.118 526 A CA -0.531 51.224 52.037 -0.470 0.000 0.783 526 A CB 0.869 19.793 19.000 -0.125 0.000 1.236 526 A HN 1.031 nan 8.150 nan 0.000 0.457 527 N N 0.476 118.355 118.700 -1.368 0.000 2.686 527 N HA -0.240 4.502 4.740 0.002 0.000 0.249 527 N C 0.969 176.385 175.510 -0.155 0.000 1.082 527 N CA 1.917 54.589 53.050 -0.629 0.000 0.725 527 N CB -0.708 37.632 38.487 -0.244 0.000 1.009 527 N HN 2.085 nan 8.380 nan 0.000 0.545 528 G N -0.994 107.628 108.800 -0.297 0.000 2.160 528 G HA2 -0.312 3.649 3.960 0.002 0.000 0.251 528 G HA3 -0.312 3.649 3.960 0.002 0.000 0.251 528 G C 0.063 174.833 174.900 -0.217 0.000 1.008 528 G CA 0.476 45.224 45.100 -0.587 0.000 0.724 528 G HN 0.538 nan 8.290 nan 0.000 0.514 529 N N 0.662 119.325 118.700 -0.061 0.000 2.489 529 N HA 0.406 5.147 4.740 0.002 0.000 0.284 529 N C -0.218 175.304 175.510 0.020 0.000 1.158 529 N CA -0.694 52.400 53.050 0.074 0.000 0.965 529 N CB 0.676 39.186 38.487 0.038 0.000 1.195 529 N HN 0.099 nan 8.380 nan 0.000 0.506 530 D N 1.565 122.017 120.400 0.088 0.000 2.506 530 D HA 0.042 4.683 4.640 0.002 0.000 0.234 530 D C -1.784 174.262 176.300 -0.424 0.000 1.143 530 D CA -0.203 53.703 54.000 -0.157 0.000 0.871 530 D CB 0.062 40.742 40.800 -0.200 0.000 1.190 530 D HN 0.287 nan 8.370 nan 0.000 0.459 531 P HA 0.112 nan 4.420 nan 0.000 0.272 531 P C -0.722 176.217 177.300 -0.602 0.000 1.240 531 P CA -0.183 62.410 63.100 -0.846 0.000 0.791 531 P CB 0.936 31.683 31.700 -1.589 0.000 0.978 532 E N 0.260 120.133 120.200 -0.546 0.000 2.314 532 E HA 0.417 4.768 4.350 0.002 0.000 0.272 532 E C -0.667 175.416 176.600 -0.861 0.000 0.884 532 E CA -0.911 55.100 56.400 -0.647 0.000 0.753 532 E CB 1.666 30.976 29.700 -0.650 0.000 1.213 532 E HN 0.321 nan 8.360 nan 0.000 0.432 533 L N 2.800 123.534 121.223 -0.815 0.000 2.397 533 L HA 0.395 4.736 4.340 0.002 0.000 0.271 533 L C -0.778 175.455 176.870 -1.061 0.000 1.148 533 L CA 0.354 54.770 54.840 -0.706 0.000 0.825 533 L CB 0.183 41.988 42.059 -0.422 0.000 1.117 533 L HN 0.458 nan 8.230 nan 0.000 0.456 534 F N 0.776 120.483 119.950 -0.406 0.000 2.596 534 F HA 0.317 4.845 4.527 0.002 0.000 0.311 534 F C -0.272 175.261 175.800 -0.444 0.000 1.116 534 F CA -0.888 56.720 58.000 -0.653 0.000 0.957 534 F CB 1.967 40.266 39.000 -1.168 0.000 1.250 534 F HN 0.269 nan 8.300 nan 0.000 0.444 535 Q N 2.998 122.712 119.800 -0.144 0.000 2.314 535 Q HA 0.487 4.828 4.340 0.002 0.000 0.259 535 Q C -0.515 175.592 176.000 0.180 0.000 0.951 535 Q CA -0.306 55.523 55.803 0.043 0.000 0.909 535 Q CB 1.161 29.965 28.738 0.110 0.000 1.236 535 Q HN 0.426 nan 8.270 nan 0.000 0.444 536 I N 5.689 126.394 120.570 0.225 0.000 2.618 536 I HA 0.083 4.254 4.170 0.002 0.000 0.284 536 I C -1.859 174.392 176.117 0.223 0.000 1.146 536 I CA -1.703 59.776 61.300 0.299 0.000 1.425 536 I CB 0.490 38.589 38.000 0.166 0.000 1.383 536 I HN 0.425 nan 8.210 nan 0.000 0.562 537 P HA 0.047 nan 4.420 nan 0.000 0.258 537 P C -1.952 175.412 177.300 0.107 0.000 1.187 537 P CA -0.724 62.464 63.100 0.147 0.000 0.767 537 P CB 0.147 31.908 31.700 0.103 0.000 0.770 538 P HA -0.266 nan 4.420 nan 0.000 0.218 538 P C 1.358 178.700 177.300 0.071 0.000 1.152 538 P CA 1.468 64.624 63.100 0.093 0.000 0.857 538 P CB -0.227 31.529 31.700 0.093 0.000 0.787 539 E N -0.428 119.808 120.200 0.059 0.000 2.409 539 E HA -0.123 4.228 4.350 0.002 0.000 0.198 539 E C 1.584 178.206 176.600 0.035 0.000 1.024 539 E CA 0.928 57.353 56.400 0.042 0.000 0.861 539 E CB -0.814 28.906 29.700 0.034 0.000 0.788 539 E HN 0.327 nan 8.360 nan 0.000 0.521 540 L N 0.780 122.029 121.223 0.042 0.000 2.463 540 L HA 0.141 4.483 4.340 0.002 0.000 0.219 540 L C 0.704 177.599 176.870 0.040 0.000 1.088 540 L CA -0.084 54.776 54.840 0.034 0.000 0.849 540 L CB 0.806 42.882 42.059 0.028 0.000 1.012 540 L HN -0.097 nan 8.230 nan 0.000 0.468 541 V N 2.774 122.718 119.914 0.049 0.000 2.338 541 V HA 0.059 4.181 4.120 0.002 0.000 0.255 541 V C 0.146 176.275 176.094 0.059 0.000 1.082 541 V CA -0.405 61.924 62.300 0.049 0.000 0.951 541 V CB 0.711 32.565 31.823 0.052 0.000 1.102 541 V HN 0.072 nan 8.190 nan 0.000 0.489 542 L N 5.998 127.254 121.223 0.055 0.000 2.410 542 L HA 0.414 4.755 4.340 0.002 0.000 0.273 542 L C 0.121 177.024 176.870 0.056 0.000 1.152 542 L CA 0.751 55.614 54.840 0.038 0.000 0.855 542 L CB 0.324 42.396 42.059 0.022 0.000 1.129 542 L HN 0.642 nan 8.230 nan 0.000 0.463 543 E N 3.149 123.363 120.200 0.022 0.000 2.336 543 E HA 0.662 5.014 4.350 0.002 0.000 0.267 543 E C -1.547 174.997 176.600 -0.093 0.000 0.906 543 E CA -1.027 55.387 56.400 0.023 0.000 0.781 543 E CB 2.516 32.267 29.700 0.086 0.000 1.261 543 E HN 0.418 nan 8.360 nan 0.000 0.436 544 V N 2.963 122.795 119.914 -0.137 0.000 2.525 544 V HA 0.318 4.439 4.120 0.002 0.000 0.299 544 V C -2.398 173.652 176.094 -0.072 0.000 1.034 544 V CA -1.754 60.411 62.300 -0.224 0.000 0.863 544 V CB 1.729 33.163 31.823 -0.650 0.000 0.999 544 V HN 0.544 nan 8.190 nan 0.000 0.423 545 P HA 0.262 nan 4.420 nan 0.000 0.276 545 P C -0.701 176.634 177.300 0.058 0.000 1.253 545 P CA -0.167 62.933 63.100 -0.000 0.000 0.766 545 P CB 0.984 32.685 31.700 0.001 0.000 0.845 546 I N 5.458 126.099 120.570 0.119 0.000 2.379 546 I HA 0.230 4.401 4.170 0.002 0.000 0.290 546 I C 1.311 177.582 176.117 0.257 0.000 1.063 546 I CA 0.029 61.452 61.300 0.205 0.000 1.351 546 I CB -0.353 37.835 38.000 0.314 0.000 1.410 546 I HN 0.449 nan 8.210 nan 0.000 0.505 547 R N 5.464 126.069 120.500 0.176 0.000 2.836 547 R HA 0.496 4.837 4.340 0.002 0.000 0.269 547 R C -1.185 175.079 176.300 -0.059 0.000 1.010 547 R CA -0.712 55.487 56.100 0.165 0.000 0.930 547 R CB 2.038 32.445 30.300 0.177 0.000 1.218 547 R HN 0.538 nan 8.270 nan 0.000 0.473 548 H N 2.332 121.179 119.070 -0.372 0.000 2.457 548 H HA 0.341 4.898 4.556 0.002 0.000 0.335 548 H C -1.821 173.068 175.328 -0.732 0.000 1.115 548 H CA -2.231 53.400 56.048 -0.696 0.000 1.219 548 H CB 2.285 31.491 29.762 -0.927 0.000 1.471 548 H HN 0.376 nan 8.280 nan 0.000 0.491 549 P HA 0.038 nan 4.420 nan 0.000 0.259 549 P C -0.031 177.066 177.300 -0.339 0.000 1.307 549 P CA 0.709 63.196 63.100 -1.022 0.000 0.768 549 P CB 0.402 31.321 31.700 -1.302 0.000 1.199 550 K N -1.995 118.351 120.400 -0.090 0.000 2.706 550 K HA 0.206 4.527 4.320 0.002 0.000 0.179 550 K C 0.294 176.949 176.600 0.092 0.000 1.768 550 K CA -0.037 56.223 56.287 -0.044 0.000 1.281 550 K CB 0.422 32.907 32.500 -0.025 0.000 1.819 550 K HN -0.007 nan 8.250 nan 0.000 0.602 551 F N 3.004 122.637 119.950 -0.529 0.000 2.425 551 F HA 0.111 4.639 4.527 0.002 0.000 0.354 551 F C 1.124 176.535 175.800 -0.649 0.000 1.162 551 F CA -0.641 56.903 58.000 -0.759 0.000 1.250 551 F CB 0.521 38.676 39.000 -1.409 0.000 1.579 551 F HN 0.143 nan 8.300 nan 0.000 0.589 552 D N 4.192 124.535 120.400 -0.095 0.000 2.228 552 D HA -0.209 4.432 4.640 0.002 0.000 0.203 552 D C 1.825 178.137 176.300 0.019 0.000 0.988 552 D CA 1.407 55.402 54.000 -0.007 0.000 0.864 552 D CB 0.067 40.911 40.800 0.073 0.000 0.928 552 D HN 0.721 nan 8.370 nan 0.000 0.469 553 W N -0.219 121.166 121.300 0.141 0.000 2.465 553 W HA -0.097 4.564 4.660 0.002 0.000 0.268 553 W C 1.761 178.355 176.519 0.124 0.000 1.242 553 W CA -0.395 57.005 57.345 0.092 0.000 1.248 553 W CB -1.546 27.930 29.460 0.026 0.000 1.118 553 W HN -0.127 nan 8.180 nan 0.000 0.587 554 F N 2.868 122.433 119.950 -0.642 0.000 2.091 554 F HA -0.228 4.300 4.527 0.002 0.000 0.299 554 F C 2.536 178.293 175.800 -0.071 0.000 1.103 554 F CA 2.896 60.622 58.000 -0.457 0.000 1.228 554 F CB -0.327 38.376 39.000 -0.494 0.000 0.984 554 F HN -0.262 nan 8.300 nan 0.000 0.477 555 K N 0.007 120.509 120.400 0.169 0.000 2.077 555 K HA -0.300 4.021 4.320 0.002 0.000 0.213 555 K C 1.494 178.146 176.600 0.086 0.000 1.051 555 K CA 2.337 58.711 56.287 0.145 0.000 0.929 555 K CB -0.654 31.913 32.500 0.113 0.000 0.715 555 K HN 0.340 nan 8.250 nan 0.000 0.451 556 D N 0.623 121.077 120.400 0.091 0.000 2.354 556 D HA -0.107 4.534 4.640 0.002 0.000 0.216 556 D C 1.368 177.694 176.300 0.044 0.000 0.970 556 D CA 0.599 54.649 54.000 0.082 0.000 0.905 556 D CB -0.023 40.849 40.800 0.120 0.000 0.903 556 D HN 0.133 nan 8.370 nan 0.000 0.508 557 L N -0.473 120.732 121.223 -0.030 0.000 2.465 557 L HA 0.052 4.394 4.340 0.002 0.000 0.224 557 L C 1.531 178.392 176.870 -0.014 0.000 1.145 557 L CA 0.380 55.166 54.840 -0.091 0.000 0.834 557 L CB -0.352 41.493 42.059 -0.357 0.000 0.944 557 L HN 0.187 nan 8.230 nan 0.000 0.451 558 G N 0.930 109.746 108.800 0.026 0.000 2.273 558 G HA2 -0.289 3.672 3.960 0.002 0.000 0.280 558 G HA3 -0.289 3.672 3.960 0.002 0.000 0.280 558 G C 0.085 175.032 174.900 0.079 0.000 1.047 558 G CA -0.063 45.084 45.100 0.079 0.000 0.869 558 G HN 0.265 nan 8.290 nan 0.000 0.502 559 L N -0.293 120.926 121.223 -0.007 0.000 2.305 559 L HA 0.649 4.990 4.340 0.002 0.000 0.281 559 L C 0.532 177.305 176.870 -0.161 0.000 1.085 559 L CA -0.402 54.377 54.840 -0.102 0.000 0.813 559 L CB 1.500 43.491 42.059 -0.113 0.000 1.157 559 L HN 0.353 nan 8.230 nan 0.000 0.436 560 K N 3.688 123.780 120.400 -0.513 0.000 2.508 560 K HA 0.489 4.811 4.320 0.002 0.000 0.260 560 K C -2.098 174.486 176.600 -0.028 0.000 0.949 560 K CA -0.779 55.321 56.287 -0.313 0.000 0.834 560 K CB 2.917 35.129 32.500 -0.480 0.000 1.365 560 K HN 0.610 nan 8.250 nan 0.000 0.437 561 W N 3.978 125.265 121.300 -0.023 0.000 3.075 561 W HA 0.310 4.972 4.660 0.003 0.000 0.334 561 W C -1.301 175.313 176.519 0.159 0.000 1.243 561 W CA -0.805 56.614 57.345 0.123 0.000 1.170 561 W CB 1.480 30.905 29.460 -0.057 0.000 1.452 561 W HN 0.642 nan 8.180 nan 0.000 0.572 562 Y N 0.068 120.314 120.300 -0.090 0.000 2.307 562 Y HA 0.592 5.144 4.550 0.002 0.000 0.324 562 Y C 0.880 177.003 175.900 0.371 0.000 1.238 562 Y CA -0.222 57.885 58.100 0.011 0.000 1.280 562 Y CB 0.487 38.809 38.460 -0.229 0.000 1.248 562 Y HN 0.421 nan 8.280 nan 0.000 0.508 563 G N 1.654 110.699 108.800 0.410 0.000 3.042 563 G HA2 0.133 4.095 3.960 0.002 0.000 0.212 563 G HA3 0.133 4.095 3.960 0.002 0.000 0.212 563 G C -0.600 174.606 174.900 0.510 0.000 1.166 563 G CA -0.093 45.336 45.100 0.549 0.000 0.767 563 G HN 0.538 nan 8.290 nan 0.000 0.546 564 L N 2.341 123.832 121.223 0.448 0.000 2.295 564 L HA 0.482 4.823 4.340 0.002 0.000 0.281 564 L C -2.361 174.612 176.870 0.171 0.000 1.018 564 L CA -2.511 52.473 54.840 0.239 0.000 0.841 564 L CB 1.885 44.036 42.059 0.154 0.000 1.218 564 L HN -0.208 nan 8.230 nan 0.000 0.424 565 P HA 0.278 nan 4.420 nan 0.000 0.284 565 P C -1.250 175.947 177.300 -0.171 0.000 1.343 565 P CA -0.250 62.685 63.100 -0.276 0.000 0.826 565 P CB 1.237 32.437 31.700 -0.833 0.000 0.956 566 A N 4.764 127.494 122.820 -0.150 0.000 2.483 566 A HA 0.384 4.705 4.320 0.002 0.000 0.308 566 A C -0.081 177.278 177.584 -0.374 0.000 1.291 566 A CA -0.669 51.224 52.037 -0.240 0.000 0.774 566 A CB 0.589 19.477 19.000 -0.187 0.000 1.134 566 A HN 0.306 nan 8.150 nan 0.000 0.471 567 V N 2.860 122.386 119.914 -0.647 0.000 2.529 567 V HA 0.229 4.350 4.120 0.002 0.000 0.292 567 V C 1.194 176.837 176.094 -0.753 0.000 1.028 567 V CA 1.256 63.093 62.300 -0.773 0.000 1.074 567 V CB 0.939 32.043 31.823 -1.199 0.000 0.958 567 V HN 1.075 nan 8.190 nan 0.000 0.481 568 S N 1.816 117.289 115.700 -0.378 0.000 2.937 568 S HA 0.098 4.569 4.470 0.002 0.000 0.252 568 S C 0.637 175.191 174.600 -0.076 0.000 1.022 568 S CA 0.008 58.086 58.200 -0.204 0.000 1.079 568 S CB -0.466 62.649 63.200 -0.142 0.000 1.035 568 S HN 0.914 nan 8.310 nan 0.000 0.594 569 N N 0.215 118.873 118.700 -0.070 0.000 2.177 569 N HA 0.328 5.070 4.740 0.002 0.000 0.218 569 N C 0.397 175.944 175.510 0.062 0.000 1.182 569 N CA -0.548 52.499 53.050 -0.006 0.000 0.882 569 N CB 0.183 38.653 38.487 -0.028 0.000 1.052 569 N HN 0.261 nan 8.380 nan 0.000 0.519 570 M N 0.888 120.556 119.600 0.113 0.000 2.310 570 M HA 0.408 4.889 4.480 0.002 0.000 0.241 570 M C -0.660 175.772 176.300 0.218 0.000 1.162 570 M CA -0.721 54.698 55.300 0.198 0.000 0.958 570 M CB 1.258 34.040 32.600 0.303 0.000 1.348 570 M HN 0.075 nan 8.290 nan 0.000 0.541 571 L N 1.276 122.623 121.223 0.207 0.000 2.410 571 L HA 0.525 4.867 4.340 0.002 0.000 0.270 571 L C -1.797 175.099 176.870 0.045 0.000 0.983 571 L CA -0.900 54.023 54.840 0.137 0.000 0.822 571 L CB 1.800 43.899 42.059 0.067 0.000 1.285 571 L HN 0.500 nan 8.230 nan 0.000 0.409 572 L N 4.490 125.714 121.223 0.001 0.000 2.265 572 L HA 0.486 4.827 4.340 0.002 0.000 0.289 572 L C -0.526 176.308 176.870 -0.060 0.000 1.033 572 L CA 0.314 55.004 54.840 -0.249 0.000 0.814 572 L CB 1.351 43.221 42.059 -0.316 0.000 1.203 572 L HN 0.685 nan 8.230 nan 0.000 0.423 573 E N 5.673 125.767 120.200 -0.177 0.000 2.158 573 E HA 0.582 4.934 4.350 0.002 0.000 0.271 573 E C -1.456 175.034 176.600 -0.184 0.000 0.911 573 E CA -0.482 55.848 56.400 -0.117 0.000 0.767 573 E CB 1.062 30.680 29.700 -0.137 0.000 1.120 573 E HN 0.676 nan 8.360 nan 0.000 0.405 574 I N 3.111 123.584 120.570 -0.162 0.000 2.534 574 I HA 0.315 4.486 4.170 0.002 0.000 0.288 574 I C 0.727 176.630 176.117 -0.357 0.000 1.077 574 I CA -0.805 60.237 61.300 -0.431 0.000 1.051 574 I CB 2.111 39.799 38.000 -0.519 0.000 1.234 574 I HN 0.859 nan 8.210 nan 0.000 0.425 575 G N 3.980 112.548 108.800 -0.387 0.000 2.296 575 G HA2 -0.146 3.815 3.960 0.002 0.000 0.282 575 G HA3 -0.146 3.815 3.960 0.002 0.000 0.282 575 G C 1.031 176.035 174.900 0.174 0.000 1.014 575 G CA 0.841 46.005 45.100 0.108 0.000 0.812 575 G HN 1.704 nan 8.290 nan 0.000 0.508 576 G N -2.088 106.731 108.800 0.031 0.000 2.176 576 G HA2 -0.230 3.731 3.960 0.002 0.000 0.253 576 G HA3 -0.230 3.731 3.960 0.002 0.000 0.253 576 G C 0.417 175.312 174.900 -0.008 0.000 0.979 576 G CA 0.466 45.583 45.100 0.029 0.000 0.641 576 G HN 1.281 nan 8.290 nan 0.000 0.530 577 L N 0.971 122.155 121.223 -0.065 0.000 2.326 577 L HA 0.484 4.825 4.340 0.002 0.000 0.278 577 L C 0.377 177.059 176.870 -0.313 0.000 1.092 577 L CA -0.449 54.242 54.840 -0.248 0.000 0.810 577 L CB 0.981 42.823 42.059 -0.362 0.000 1.153 577 L HN 0.167 nan 8.230 nan 0.000 0.439 578 E N 3.519 123.465 120.200 -0.424 0.000 2.133 578 E HA 0.303 4.654 4.350 0.002 0.000 0.274 578 E C -1.339 174.976 176.600 -0.475 0.000 0.930 578 E CA -0.343 55.873 56.400 -0.307 0.000 0.770 578 E CB 1.356 30.959 29.700 -0.163 0.000 1.104 578 E HN 0.311 nan 8.360 nan 0.000 0.403 579 F N 1.853 121.767 119.950 -0.060 0.000 2.319 579 F HA 0.080 4.609 4.527 0.002 0.000 0.356 579 F C 1.514 177.339 175.800 0.041 0.000 1.100 579 F CA -0.514 57.474 58.000 -0.021 0.000 1.220 579 F CB 0.867 39.824 39.000 -0.071 0.000 1.506 579 F HN 0.390 nan 8.300 nan 0.000 0.512 580 S N 0.651 116.450 115.700 0.165 0.000 2.537 580 S HA 0.113 4.584 4.470 0.002 0.000 0.240 580 S C 0.836 175.565 174.600 0.215 0.000 0.981 580 S CA 0.414 58.710 58.200 0.160 0.000 0.948 580 S CB -0.065 63.212 63.200 0.127 0.000 0.759 580 S HN 0.452 nan 8.310 nan 0.000 0.531 581 A N 0.797 123.795 122.820 0.297 0.000 2.522 581 A HA 0.575 4.897 4.320 0.002 0.000 0.285 581 A C -0.137 177.687 177.584 0.401 0.000 1.198 581 A CA -0.625 51.628 52.037 0.361 0.000 0.742 581 A CB 0.244 19.495 19.000 0.418 0.000 1.176 581 A HN 0.968 nan 8.150 nan 0.000 0.444 582 C N 0.733 120.218 119.300 0.308 0.000 3.327 582 C HA 0.464 4.925 4.460 0.002 0.000 0.192 582 C C -2.641 172.506 174.990 0.262 0.000 1.603 582 C CA -1.916 57.253 59.018 0.252 0.000 1.222 582 C CB -0.289 27.611 27.740 0.268 0.000 1.981 582 C HN 0.576 nan 8.230 nan 0.000 0.563 583 P HA 0.162 nan 4.420 nan 0.000 0.260 583 P C -0.535 176.779 177.300 0.023 0.000 1.172 583 P CA 1.194 64.267 63.100 -0.045 0.000 0.760 583 P CB 0.240 31.873 31.700 -0.111 0.000 0.773 584 F N 0.517 120.413 119.950 -0.091 0.000 2.577 584 F HA 0.797 5.325 4.527 0.002 0.000 0.318 584 F C -0.521 175.196 175.800 -0.139 0.000 1.065 584 F CA -1.234 56.705 58.000 -0.102 0.000 0.929 584 F CB 1.763 40.593 39.000 -0.282 0.000 1.237 584 F HN 0.405 nan 8.300 nan 0.000 0.468 585 S N 0.312 116.086 115.700 0.124 0.000 2.550 585 S HA 0.931 5.402 4.470 0.002 0.000 0.270 585 S C -0.822 173.720 174.600 -0.097 0.000 1.145 585 S CA -0.152 58.049 58.200 0.002 0.000 0.852 585 S CB 1.432 64.704 63.200 0.120 0.000 1.119 585 S HN 1.531 nan 8.310 nan 0.000 0.465 586 G N 0.059 108.762 108.800 -0.162 0.000 3.354 586 G HA2 0.736 4.698 3.960 0.002 0.000 0.174 586 G HA3 0.736 4.698 3.960 0.002 0.000 0.174 586 G C -1.539 173.339 174.900 -0.037 0.000 1.140 586 G CA -0.174 44.772 45.100 -0.257 0.000 0.897 586 G HN 1.258 nan 8.290 nan 0.000 0.685 587 W N -1.394 119.874 121.300 -0.053 0.000 3.062 587 W HA 0.818 5.480 4.660 0.002 0.000 0.336 587 W C -1.775 174.713 176.519 -0.052 0.000 1.224 587 W CA -2.205 55.117 57.345 -0.038 0.000 1.159 587 W CB 0.408 29.893 29.460 0.041 0.000 1.454 587 W HN 0.397 nan 8.180 nan 0.000 0.569 588 Y N 2.575 123.059 120.300 0.307 0.000 2.379 588 Y HA 0.318 4.869 4.550 0.002 0.000 0.337 588 Y C 0.755 176.705 175.900 0.082 0.000 1.238 588 Y CA -0.823 57.336 58.100 0.099 0.000 1.405 588 Y CB 1.121 39.539 38.460 -0.070 0.000 1.310 588 Y HN 0.449 nan 8.280 nan 0.000 0.569 589 M N 2.142 121.893 119.600 0.252 0.000 2.205 589 M HA 0.359 4.840 4.480 0.002 0.000 0.344 589 M C 1.134 177.418 176.300 -0.027 0.000 1.085 589 M CA -0.152 55.213 55.300 0.108 0.000 1.001 589 M CB 1.347 33.991 32.600 0.074 0.000 1.626 589 M HN 0.861 nan 8.290 nan 0.000 0.442 590 G N 1.714 110.455 108.800 -0.098 0.000 2.556 590 G HA2 -0.331 3.631 3.960 0.002 0.000 0.220 590 G HA3 -0.331 3.631 3.960 0.002 0.000 0.220 590 G C 1.131 175.886 174.900 -0.241 0.000 1.156 590 G CA 1.951 46.919 45.100 -0.221 0.000 0.766 590 G HN 0.878 nan 8.290 nan 0.000 0.583 591 T N -0.742 113.739 114.554 -0.122 0.000 2.803 591 T HA -0.086 4.266 4.350 0.002 0.000 0.269 591 T C 1.927 176.477 174.700 -0.249 0.000 1.052 591 T CA 1.678 63.673 62.100 -0.175 0.000 1.136 591 T CB -0.335 68.425 68.868 -0.180 0.000 0.864 591 T HN 0.536 nan 8.240 nan 0.000 0.467 592 E N 0.849 120.907 120.200 -0.237 0.000 2.070 592 E HA -0.104 4.247 4.350 0.002 0.000 0.197 592 E C 2.103 178.413 176.600 -0.482 0.000 1.004 592 E CA 1.613 57.865 56.400 -0.247 0.000 0.805 592 E CB -0.319 29.353 29.700 -0.047 0.000 0.744 592 E HN 0.598 nan 8.360 nan 0.000 0.451 593 I N 0.084 120.184 120.570 -0.784 0.000 2.270 593 I HA -0.089 4.083 4.170 0.002 0.000 0.239 593 I C 2.614 178.162 176.117 -0.948 0.000 1.080 593 I CA 0.960 61.534 61.300 -1.210 0.000 1.383 593 I CB -0.585 36.528 38.000 -1.477 0.000 1.097 593 I HN 0.122 nan 8.210 nan 0.000 0.420 594 G N 0.673 109.127 108.800 -0.577 0.000 2.446 594 G HA2 -0.175 3.786 3.960 0.002 0.000 0.217 594 G HA3 -0.175 3.786 3.960 0.002 0.000 0.217 594 G C 1.619 176.452 174.900 -0.113 0.000 1.168 594 G CA 1.342 46.307 45.100 -0.224 0.000 0.771 594 G HN 0.244 nan 8.290 nan 0.000 0.551 595 V N 0.332 120.142 119.914 -0.174 0.000 2.374 595 V HA 0.039 4.161 4.120 0.002 0.000 0.241 595 V C 2.831 178.855 176.094 -0.115 0.000 1.034 595 V CA 1.269 63.494 62.300 -0.126 0.000 1.037 595 V CB -0.384 31.340 31.823 -0.165 0.000 0.682 595 V HN 0.140 nan 8.190 nan 0.000 0.463 596 R N 0.576 120.973 120.500 -0.172 0.000 2.043 596 R HA 0.000 4.341 4.340 0.002 0.000 0.221 596 R C 2.036 178.274 176.300 -0.103 0.000 1.196 596 R CA 1.360 57.380 56.100 -0.134 0.000 0.949 596 R CB -1.307 28.902 30.300 -0.153 0.000 0.838 596 R HN 0.425 nan 8.270 nan 0.000 0.446 597 D N 0.395 120.658 120.400 -0.229 0.000 2.149 597 D HA -0.193 4.448 4.640 0.002 0.000 0.194 597 D C 2.050 178.359 176.300 0.015 0.000 1.001 597 D CA 1.448 55.316 54.000 -0.219 0.000 0.849 597 D CB -0.217 40.088 40.800 -0.825 0.000 0.939 597 D HN 0.377 nan 8.370 nan 0.000 0.449 598 Y N -0.356 119.847 120.300 -0.162 0.000 2.230 598 Y HA -0.051 4.500 4.550 0.002 0.000 0.294 598 Y C 2.652 178.593 175.900 0.068 0.000 1.120 598 Y CA 0.264 58.352 58.100 -0.021 0.000 1.129 598 Y CB 0.137 38.536 38.460 -0.102 0.000 1.040 598 Y HN 0.002 nan 8.280 nan 0.000 0.519 599 C N -0.493 118.915 119.300 0.180 0.000 2.634 599 C HA 0.066 4.527 4.460 0.002 0.000 0.268 599 C C 0.408 175.439 174.990 0.069 0.000 1.322 599 C CA -0.664 58.420 59.018 0.111 0.000 1.737 599 C CB -1.044 26.733 27.740 0.062 0.000 1.976 599 C HN 0.305 nan 8.230 nan 0.000 0.547 600 D N 1.382 121.815 120.400 0.054 0.000 2.506 600 D HA -0.012 4.630 4.640 0.002 0.000 0.234 600 D C 0.939 177.273 176.300 0.056 0.000 1.143 600 D CA 0.571 54.590 54.000 0.032 0.000 0.871 600 D CB 0.420 41.235 40.800 0.026 0.000 1.190 600 D HN 0.160 nan 8.370 nan 0.000 0.459 601 N N 0.203 118.924 118.700 0.036 0.000 2.069 601 N HA -0.163 4.578 4.740 0.002 0.000 0.191 601 N C 1.288 176.823 175.510 0.043 0.000 1.031 601 N CA 1.441 54.516 53.050 0.042 0.000 0.852 601 N CB -0.005 38.499 38.487 0.028 0.000 1.018 601 N HN 0.371 nan 8.380 nan 0.000 0.423 602 S N -0.346 115.374 115.700 0.034 0.000 2.650 602 S HA 0.217 4.688 4.470 0.002 0.000 0.219 602 S C 1.004 175.621 174.600 0.029 0.000 0.960 602 S CA 0.013 58.230 58.200 0.029 0.000 0.925 602 S CB 0.295 63.511 63.200 0.026 0.000 0.775 602 S HN 0.053 nan 8.310 nan 0.000 0.525 603 R N 0.276 120.807 120.500 0.052 0.000 2.893 603 R HA 0.423 4.764 4.340 0.002 0.000 0.159 603 R C 1.044 177.369 176.300 0.042 0.000 1.366 603 R CA -0.551 55.591 56.100 0.070 0.000 0.929 603 R CB -1.064 29.330 30.300 0.156 0.000 1.796 603 R HN 0.274 nan 8.270 nan 0.000 0.464 604 Y N 1.484 121.896 120.300 0.187 0.000 2.293 604 Y HA -0.156 4.395 4.550 0.002 0.000 0.291 604 Y C 0.783 176.761 175.900 0.130 0.000 1.137 604 Y CA 1.515 59.733 58.100 0.196 0.000 1.202 604 Y CB -0.148 38.509 38.460 0.329 0.000 0.990 604 Y HN 0.495 nan 8.280 nan 0.000 0.537 605 N N 0.477 119.323 118.700 0.244 0.000 2.696 605 N HA -0.221 4.521 4.740 0.002 0.000 0.256 605 N C 0.170 175.774 175.510 0.156 0.000 1.031 605 N CA 0.779 53.925 53.050 0.160 0.000 0.730 605 N CB -1.470 37.082 38.487 0.108 0.000 0.894 605 N HN 0.655 nan 8.380 nan 0.000 0.544 606 I N -2.600 118.066 120.570 0.160 0.000 3.749 606 I HA 0.074 4.245 4.170 0.002 0.000 0.314 606 I C 1.527 177.724 176.117 0.135 0.000 1.267 606 I CA -0.412 60.957 61.300 0.115 0.000 1.169 606 I CB -0.206 37.811 38.000 0.028 0.000 1.009 606 I HN 0.185 nan 8.210 nan 0.000 0.444 607 L N 1.037 122.357 121.223 0.162 0.000 1.956 607 L HA -0.200 4.141 4.340 0.002 0.000 0.216 607 L C 2.642 179.714 176.870 0.338 0.000 1.073 607 L CA 1.917 56.894 54.840 0.227 0.000 0.762 607 L CB -0.679 41.484 42.059 0.174 0.000 0.889 607 L HN 0.358 nan 8.230 nan 0.000 0.433 608 E N -0.030 120.359 120.200 0.314 0.000 2.019 608 E HA -0.349 4.002 4.350 0.002 0.000 0.208 608 E C 2.002 178.658 176.600 0.093 0.000 1.030 608 E CA 1.930 58.450 56.400 0.199 0.000 0.856 608 E CB -0.263 29.498 29.700 0.102 0.000 0.781 608 E HN 0.446 nan 8.360 nan 0.000 0.471 609 E N 0.585 120.824 120.200 0.065 0.000 2.136 609 E HA -0.266 4.085 4.350 0.002 0.000 0.208 609 E C 2.055 178.676 176.600 0.035 0.000 1.035 609 E CA 2.049 58.464 56.400 0.025 0.000 0.838 609 E CB -0.064 29.653 29.700 0.027 0.000 0.748 609 E HN 0.089 nan 8.360 nan 0.000 0.459 610 V N 0.906 120.879 119.914 0.098 0.000 2.358 610 V HA -0.228 3.893 4.120 0.002 0.000 0.246 610 V C 2.478 178.685 176.094 0.188 0.000 1.047 610 V CA 1.750 64.155 62.300 0.175 0.000 1.035 610 V CB -0.785 31.174 31.823 0.226 0.000 0.658 610 V HN 0.524 nan 8.190 nan 0.000 0.452 611 A N 0.004 122.935 122.820 0.184 0.000 1.873 611 A HA -0.202 4.119 4.320 0.002 0.000 0.215 611 A C 2.284 179.845 177.584 -0.038 0.000 1.186 611 A CA 1.839 53.973 52.037 0.161 0.000 0.616 611 A CB -0.410 18.760 19.000 0.284 0.000 0.823 611 A HN 0.532 nan 8.150 nan 0.000 0.442 612 K N -0.049 120.291 120.400 -0.099 0.000 1.991 612 K HA -0.160 4.162 4.320 0.002 0.000 0.212 612 K C 2.011 178.474 176.600 -0.229 0.000 1.049 612 K CA 1.555 57.739 56.287 -0.171 0.000 0.932 612 K CB -0.221 32.192 32.500 -0.144 0.000 0.717 612 K HN 0.223 nan 8.250 nan 0.000 0.441 613 K N 0.603 120.845 120.400 -0.262 0.000 2.160 613 K HA -0.123 4.198 4.320 0.002 0.000 0.206 613 K C 1.978 178.099 176.600 -0.797 0.000 1.047 613 K CA 1.390 57.358 56.287 -0.532 0.000 0.930 613 K CB -0.169 32.009 32.500 -0.537 0.000 0.720 613 K HN 0.305 nan 8.250 nan 0.000 0.450 614 M N 0.422 119.739 119.600 -0.470 0.000 2.492 614 M HA -0.090 4.391 4.480 0.002 0.000 0.262 614 M C -0.630 175.499 176.300 -0.285 0.000 1.090 614 M CA 0.685 55.776 55.300 -0.349 0.000 1.110 614 M CB -0.096 32.505 32.600 0.003 0.000 1.407 614 M HN 0.033 nan 8.290 nan 0.000 0.470 615 D N 1.131 121.372 120.400 -0.264 0.000 2.775 615 D HA -0.123 4.518 4.640 0.002 0.000 0.235 615 D C -0.811 175.405 176.300 -0.141 0.000 1.120 615 D CA 0.560 54.436 54.000 -0.208 0.000 0.708 615 D CB -1.659 39.012 40.800 -0.214 0.000 1.084 615 D HN 0.299 nan 8.370 nan 0.000 0.434 616 L N 0.344 121.497 121.223 -0.116 0.000 2.375 616 L HA 0.247 4.588 4.340 0.002 0.000 0.271 616 L C 1.010 177.803 176.870 -0.130 0.000 1.107 616 L CA -0.523 54.283 54.840 -0.057 0.000 0.806 616 L CB 0.706 42.799 42.059 0.057 0.000 1.146 616 L HN -0.102 nan 8.230 nan 0.000 0.447 617 D N 3.299 123.657 120.400 -0.070 0.000 2.398 617 D HA 0.051 4.692 4.640 0.002 0.000 0.250 617 D C 0.481 176.663 176.300 -0.197 0.000 1.287 617 D CA 0.411 54.352 54.000 -0.099 0.000 0.992 617 D CB 0.473 41.261 40.800 -0.019 0.000 1.071 617 D HN 0.326 nan 8.370 nan 0.000 0.514 618 M N 2.548 121.888 119.600 -0.433 0.000 2.530 618 M HA 0.163 4.644 4.480 0.002 0.000 0.231 618 M C 1.717 177.810 176.300 -0.344 0.000 1.180 618 M CA -0.207 54.602 55.300 -0.819 0.000 0.985 618 M CB 0.402 32.324 32.600 -1.130 0.000 1.623 618 M HN 0.193 nan 8.290 nan 0.000 0.475 619 R N 1.182 121.588 120.500 -0.157 0.000 2.081 619 R HA -0.017 4.325 4.340 0.002 0.000 0.235 619 R C 0.146 176.455 176.300 0.015 0.000 1.131 619 R CA 1.147 57.210 56.100 -0.063 0.000 0.960 619 R CB 0.155 30.433 30.300 -0.038 0.000 0.856 619 R HN 0.266 nan 8.270 nan 0.000 0.436 620 K N -1.747 118.701 120.400 0.081 0.000 2.508 620 K HA 0.102 4.423 4.320 0.002 0.000 0.260 620 K C 0.511 177.273 176.600 0.270 0.000 0.949 620 K CA -0.198 56.174 56.287 0.143 0.000 0.834 620 K CB 1.937 34.491 32.500 0.090 0.000 1.365 620 K HN -0.103 nan 8.250 nan 0.000 0.437 621 T N -2.326 112.370 114.554 0.237 0.000 2.962 621 T HA -0.105 4.247 4.350 0.002 0.000 0.270 621 T C 1.100 175.862 174.700 0.104 0.000 1.088 621 T CA 1.571 63.784 62.100 0.188 0.000 1.127 621 T CB -0.277 68.639 68.868 0.080 0.000 0.883 621 T HN 0.427 nan 8.240 nan 0.000 0.493 622 S N 1.814 117.575 115.700 0.102 0.000 2.603 622 S HA 0.010 4.482 4.470 0.002 0.000 0.229 622 S C 2.046 176.699 174.600 0.088 0.000 0.972 622 S CA 0.607 58.848 58.200 0.068 0.000 0.935 622 S CB -0.471 62.762 63.200 0.055 0.000 0.769 622 S HN 0.837 nan 8.310 nan 0.000 0.536 623 S N 1.609 117.403 115.700 0.156 0.000 2.562 623 S HA 0.219 4.691 4.470 0.002 0.000 0.221 623 S C 0.823 175.520 174.600 0.161 0.000 0.975 623 S CA -0.285 58.019 58.200 0.174 0.000 0.918 623 S CB -0.815 62.530 63.200 0.241 0.000 0.772 623 S HN 0.466 nan 8.310 nan 0.000 0.531 624 L N 1.414 122.692 121.223 0.091 0.000 3.660 624 L HA -0.173 4.168 4.340 0.002 0.000 0.440 624 L C 1.516 178.409 176.870 0.039 0.000 1.262 624 L CA 0.646 55.480 54.840 -0.011 0.000 0.837 624 L CB -2.179 39.884 42.059 0.007 0.000 1.689 624 L HN 0.747 nan 8.230 nan 0.000 0.890 625 W N -0.377 120.942 121.300 0.031 0.000 2.453 625 W HA -0.047 4.614 4.660 0.002 0.000 0.289 625 W C 1.726 178.276 176.519 0.051 0.000 1.215 625 W CA 0.885 58.254 57.345 0.039 0.000 1.297 625 W CB -0.585 28.892 29.460 0.027 0.000 1.113 625 W HN 0.240 nan 8.180 nan 0.000 0.551 626 K N 1.175 121.131 120.400 -0.740 0.000 2.057 626 K HA -0.166 4.155 4.320 0.002 0.000 0.207 626 K C 1.464 177.939 176.600 -0.209 0.000 1.049 626 K CA 2.382 58.290 56.287 -0.632 0.000 0.931 626 K CB -0.336 31.653 32.500 -0.852 0.000 0.714 626 K HN 0.031 nan 8.250 nan 0.000 0.440 627 D N 0.319 120.614 120.400 -0.176 0.000 2.178 627 D HA -0.164 4.478 4.640 0.002 0.000 0.201 627 D C 1.942 178.252 176.300 0.017 0.000 0.980 627 D CA 0.980 54.938 54.000 -0.070 0.000 0.842 627 D CB 0.072 40.835 40.800 -0.062 0.000 0.948 627 D HN 0.182 nan 8.370 nan 0.000 0.472 628 Q N 0.028 119.869 119.800 0.068 0.000 2.033 628 Q HA 0.013 4.354 4.340 0.002 0.000 0.196 628 Q C 2.125 178.242 176.000 0.194 0.000 0.970 628 Q CA 1.294 57.182 55.803 0.142 0.000 0.828 628 Q CB -0.104 28.744 28.738 0.182 0.000 0.895 628 Q HN 0.265 nan 8.270 nan 0.000 0.440 629 A N 0.353 123.307 122.820 0.223 0.000 1.933 629 A HA -0.181 4.140 4.320 0.002 0.000 0.218 629 A C 1.979 179.694 177.584 0.217 0.000 1.175 629 A CA 1.282 53.486 52.037 0.279 0.000 0.628 629 A CB -0.763 18.422 19.000 0.308 0.000 0.814 629 A HN 0.466 nan 8.150 nan 0.000 0.444 630 L N -0.189 121.108 121.223 0.124 0.000 2.083 630 L HA -0.120 4.221 4.340 0.002 0.000 0.209 630 L C 2.367 179.281 176.870 0.073 0.000 1.083 630 L CA 1.759 56.645 54.840 0.076 0.000 0.752 630 L CB -0.297 41.764 42.059 0.003 0.000 0.899 630 L HN 0.169 nan 8.230 nan 0.000 0.433 631 V N -0.646 119.317 119.914 0.082 0.000 2.379 631 V HA -0.172 3.949 4.120 0.002 0.000 0.245 631 V C 2.576 178.710 176.094 0.066 0.000 1.044 631 V CA 1.483 63.825 62.300 0.070 0.000 1.036 631 V CB -0.615 31.254 31.823 0.077 0.000 0.664 631 V HN 0.412 nan 8.190 nan 0.000 0.453 632 E N 0.262 120.546 120.200 0.139 0.000 2.051 632 E HA -0.150 4.201 4.350 0.002 0.000 0.192 632 E C 2.184 178.793 176.600 0.016 0.000 0.991 632 E CA 1.335 57.816 56.400 0.135 0.000 0.799 632 E CB -0.384 29.557 29.700 0.401 0.000 0.748 632 E HN 0.553 nan 8.360 nan 0.000 0.449 633 I N 1.331 121.999 120.570 0.163 0.000 2.151 633 I HA -0.327 3.844 4.170 0.002 0.000 0.243 633 I C 1.756 177.877 176.117 0.008 0.000 1.080 633 I CA 1.357 62.761 61.300 0.174 0.000 1.339 633 I CB -0.399 37.768 38.000 0.278 0.000 1.039 633 I HN 0.069 nan 8.210 nan 0.000 0.409 634 N N 0.580 119.278 118.700 -0.004 0.000 2.381 634 N HA -0.040 4.702 4.740 0.002 0.000 0.182 634 N C 1.770 177.213 175.510 -0.112 0.000 1.025 634 N CA 0.854 53.874 53.050 -0.049 0.000 0.888 634 N CB -0.030 38.452 38.487 -0.007 0.000 0.965 634 N HN 0.336 nan 8.380 nan 0.000 0.438 635 I N -0.181 120.275 120.570 -0.190 0.000 2.617 635 I HA -0.090 4.081 4.170 0.002 0.000 0.256 635 I C 2.059 177.941 176.117 -0.391 0.000 1.167 635 I CA 0.340 61.465 61.300 -0.292 0.000 1.469 635 I CB -0.129 37.620 38.000 -0.419 0.000 1.098 635 I HN 0.147 nan 8.210 nan 0.000 0.436 636 A N 0.451 122.972 122.820 -0.498 0.000 1.930 636 A HA -0.102 4.219 4.320 0.002 0.000 0.217 636 A C 2.396 179.895 177.584 -0.142 0.000 1.175 636 A CA 1.217 52.953 52.037 -0.502 0.000 0.627 636 A CB -0.701 17.727 19.000 -0.953 0.000 0.815 636 A HN 0.197 nan 8.150 nan 0.000 0.443 637 V N -0.150 119.707 119.914 -0.095 0.000 2.223 637 V HA -0.237 3.885 4.120 0.002 0.000 0.244 637 V C 2.509 178.590 176.094 -0.022 0.000 1.045 637 V CA 2.018 64.302 62.300 -0.027 0.000 1.000 637 V CB -0.844 30.881 31.823 -0.163 0.000 0.635 637 V HN 0.488 nan 8.190 nan 0.000 0.445 638 L N -0.862 120.306 121.223 -0.092 0.000 1.971 638 L HA -0.251 4.090 4.340 0.002 0.000 0.215 638 L C 2.349 179.223 176.870 0.007 0.000 1.072 638 L CA 2.424 57.227 54.840 -0.061 0.000 0.758 638 L CB -1.340 40.677 42.059 -0.071 0.000 0.889 638 L HN 0.493 nan 8.230 nan 0.000 0.433 639 Y N -0.128 120.100 120.300 -0.121 0.000 2.102 639 Y HA -0.333 4.218 4.550 0.002 0.000 0.280 639 Y C 2.698 178.567 175.900 -0.052 0.000 1.178 639 Y CA 2.029 60.055 58.100 -0.123 0.000 1.146 639 Y CB -0.443 37.877 38.460 -0.233 0.000 0.968 639 Y HN 0.154 nan 8.280 nan 0.000 0.504 640 S N 0.073 115.717 115.700 -0.094 0.000 2.338 640 S HA -0.157 4.315 4.470 0.002 0.000 0.218 640 S C 1.758 176.318 174.600 -0.067 0.000 1.032 640 S CA 1.412 59.543 58.200 -0.115 0.000 0.999 640 S CB -0.803 62.452 63.200 0.092 0.000 0.905 640 S HN 0.453 nan 8.310 nan 0.000 0.439 641 F N 2.047 121.919 119.950 -0.129 0.000 2.120 641 F HA -0.175 4.353 4.527 0.002 0.000 0.300 641 F C 2.639 178.361 175.800 -0.131 0.000 1.095 641 F CA 1.345 59.292 58.000 -0.089 0.000 1.249 641 F CB -0.709 38.269 39.000 -0.038 0.000 0.995 641 F HN 0.263 nan 8.300 nan 0.000 0.480 642 Q N -1.101 118.708 119.800 0.015 0.000 2.224 642 Q HA -0.125 4.217 4.340 0.002 0.000 0.203 642 Q C 2.344 178.238 176.000 -0.176 0.000 0.970 642 Q CA 1.404 57.159 55.803 -0.081 0.000 0.865 642 Q CB -0.229 28.455 28.738 -0.090 0.000 0.922 642 Q HN 0.274 nan 8.270 nan 0.000 0.445 643 S N 0.887 116.406 115.700 -0.302 0.000 2.357 643 S HA -0.090 4.382 4.470 0.002 0.000 0.221 643 S C 1.005 175.485 174.600 -0.199 0.000 1.031 643 S CA 1.041 59.042 58.200 -0.331 0.000 0.982 643 S CB -0.018 62.859 63.200 -0.538 0.000 0.853 643 S HN 0.345 nan 8.310 nan 0.000 0.458 644 D N 1.110 121.400 120.400 -0.184 0.000 2.363 644 D HA 0.083 4.724 4.640 0.002 0.000 0.226 644 D C 0.169 176.396 176.300 -0.121 0.000 1.020 644 D CA 0.253 54.165 54.000 -0.146 0.000 0.892 644 D CB -0.050 40.647 40.800 -0.173 0.000 0.900 644 D HN 0.275 nan 8.370 nan 0.000 0.531 645 K N -0.580 119.754 120.400 -0.111 0.000 3.129 645 K HA -0.138 4.184 4.320 0.002 0.000 0.273 645 K C -0.531 176.024 176.600 -0.074 0.000 1.123 645 K CA 0.166 56.401 56.287 -0.086 0.000 0.800 645 K CB -2.001 30.451 32.500 -0.081 0.000 1.238 645 K HN 0.095 nan 8.250 nan 0.000 0.492 646 V N 1.303 121.181 119.914 -0.061 0.000 2.481 646 V HA 0.135 4.256 4.120 0.002 0.000 0.286 646 V C 1.058 177.200 176.094 0.081 0.000 1.042 646 V CA -0.433 61.856 62.300 -0.018 0.000 0.928 646 V CB 1.799 33.549 31.823 -0.123 0.000 0.986 646 V HN 0.173 nan 8.190 nan 0.000 0.462 647 T N 6.136 120.710 114.554 0.034 0.000 2.902 647 T HA 0.457 4.809 4.350 0.002 0.000 0.301 647 T C -0.257 174.505 174.700 0.103 0.000 1.012 647 T CA 0.754 62.808 62.100 -0.076 0.000 1.151 647 T CB 0.003 68.677 68.868 -0.322 0.000 0.946 647 T HN 0.545 nan 8.240 nan 0.000 0.542 648 I N 2.381 122.959 120.570 0.013 0.000 2.882 648 I HA 0.580 4.752 4.170 0.002 0.000 0.298 648 I C -1.583 174.571 176.117 0.062 0.000 1.462 648 I CA -0.893 60.467 61.300 0.099 0.000 1.000 648 I CB 1.950 39.948 38.000 -0.004 0.000 1.340 648 I HN 0.421 nan 8.210 nan 0.000 0.462 649 V N 4.806 124.807 119.914 0.146 0.000 2.789 649 V HA 0.511 4.632 4.120 0.002 0.000 0.311 649 V C -1.302 174.820 176.094 0.047 0.000 1.073 649 V CA -0.287 62.089 62.300 0.127 0.000 0.921 649 V CB 2.286 34.275 31.823 0.276 0.000 1.009 649 V HN 0.857 nan 8.190 nan 0.000 0.426 650 D N 3.655 124.050 120.400 -0.009 0.000 2.348 650 D HA 0.253 4.894 4.640 0.002 0.000 0.249 650 D C 1.296 177.527 176.300 -0.116 0.000 1.110 650 D CA 0.030 53.968 54.000 -0.103 0.000 0.967 650 D CB 0.544 41.249 40.800 -0.159 0.000 1.139 650 D HN 0.716 nan 8.370 nan 0.000 0.466 651 H N 0.055 119.059 119.070 -0.110 0.000 2.422 651 H HA -0.176 4.381 4.556 0.002 0.000 0.298 651 H C 1.050 176.268 175.328 -0.183 0.000 1.098 651 H CA 1.393 57.329 56.048 -0.186 0.000 1.315 651 H CB -0.644 28.940 29.762 -0.297 0.000 1.382 651 H HN 0.515 nan 8.280 nan 0.000 0.523 652 H N 0.837 119.795 119.070 -0.188 0.000 2.270 652 H HA -0.099 4.459 4.556 0.002 0.000 0.299 652 H C 2.576 177.901 175.328 -0.005 0.000 1.077 652 H CA 1.594 57.604 56.048 -0.064 0.000 1.294 652 H CB -0.313 29.370 29.762 -0.131 0.000 1.371 652 H HN 0.374 nan 8.280 nan 0.000 0.491 653 S N 0.358 116.121 115.700 0.105 0.000 2.368 653 S HA -0.118 4.353 4.470 0.002 0.000 0.225 653 S C 2.421 177.085 174.600 0.107 0.000 1.030 653 S CA 1.146 59.402 58.200 0.092 0.000 0.999 653 S CB -0.345 62.897 63.200 0.069 0.000 0.844 653 S HN 0.483 nan 8.310 nan 0.000 0.459 654 A N 1.048 123.927 122.820 0.097 0.000 1.859 654 A HA -0.151 4.171 4.320 0.002 0.000 0.217 654 A C 2.511 180.176 177.584 0.134 0.000 1.198 654 A CA 2.773 54.880 52.037 0.117 0.000 0.629 654 A CB -1.863 17.190 19.000 0.089 0.000 0.830 654 A HN 0.793 nan 8.150 nan 0.000 0.446 655 T N -2.401 112.216 114.554 0.106 0.000 2.915 655 T HA -0.110 4.242 4.350 0.002 0.000 0.269 655 T C 1.670 176.486 174.700 0.195 0.000 1.071 655 T CA 1.523 63.705 62.100 0.136 0.000 1.132 655 T CB -0.248 68.659 68.868 0.065 0.000 0.878 655 T HN 0.640 nan 8.240 nan 0.000 0.479 656 E N 1.546 121.840 120.200 0.157 0.000 2.072 656 E HA -0.137 4.214 4.350 0.002 0.000 0.191 656 E C 2.297 178.984 176.600 0.146 0.000 0.985 656 E CA 1.367 57.853 56.400 0.144 0.000 0.801 656 E CB -0.106 29.664 29.700 0.118 0.000 0.750 656 E HN 0.771 nan 8.360 nan 0.000 0.452 657 S N 0.025 115.819 115.700 0.156 0.000 2.428 657 S HA -0.122 4.350 4.470 0.002 0.000 0.230 657 S C 1.766 176.482 174.600 0.193 0.000 1.014 657 S CA 0.441 58.730 58.200 0.150 0.000 0.957 657 S CB -0.455 62.830 63.200 0.141 0.000 0.784 657 S HN 0.359 nan 8.310 nan 0.000 0.499 658 F N 2.823 122.834 119.950 0.101 0.000 2.186 658 F HA 0.050 4.578 4.527 0.002 0.000 0.299 658 F C 1.909 177.795 175.800 0.143 0.000 1.090 658 F CA 0.771 58.852 58.000 0.134 0.000 1.307 658 F CB -0.259 38.797 39.000 0.093 0.000 1.019 658 F HN 0.072 nan 8.300 nan 0.000 0.489 659 I N 0.670 121.292 120.570 0.087 0.000 2.179 659 I HA -0.298 3.873 4.170 0.002 0.000 0.242 659 I C 2.455 178.534 176.117 -0.064 0.000 1.088 659 I CA 1.480 62.775 61.300 -0.008 0.000 1.357 659 I CB -1.324 36.728 38.000 0.087 0.000 1.051 659 I HN 0.207 nan 8.210 nan 0.000 0.409 660 K N 0.195 120.601 120.400 0.009 0.000 2.063 660 K HA -0.282 4.039 4.320 0.002 0.000 0.208 660 K C 2.341 178.941 176.600 -0.000 0.000 1.048 660 K CA 1.847 58.143 56.287 0.016 0.000 0.928 660 K CB -0.235 32.299 32.500 0.055 0.000 0.713 660 K HN 0.305 nan 8.250 nan 0.000 0.442 661 H N 0.420 119.419 119.070 -0.119 0.000 2.326 661 H HA -0.016 4.541 4.556 0.002 0.000 0.301 661 H C 1.995 177.192 175.328 -0.218 0.000 1.081 661 H CA 2.125 58.082 56.048 -0.151 0.000 1.334 661 H CB -0.108 29.552 29.762 -0.171 0.000 1.385 661 H HN 0.131 nan 8.280 nan 0.000 0.504 662 M N 0.131 119.422 119.600 -0.514 0.000 2.108 662 M HA -0.181 4.300 4.480 0.002 0.000 0.261 662 M C 2.106 178.328 176.300 -0.129 0.000 1.066 662 M CA 2.000 57.053 55.300 -0.412 0.000 1.107 662 M CB -0.192 32.184 32.600 -0.374 0.000 1.356 662 M HN 0.462 nan 8.290 nan 0.000 0.406 663 E N 0.055 120.178 120.200 -0.129 0.000 2.153 663 E HA -0.175 4.177 4.350 0.002 0.000 0.194 663 E C 1.522 178.105 176.600 -0.029 0.000 0.988 663 E CA 1.213 57.577 56.400 -0.060 0.000 0.811 663 E CB -0.257 29.409 29.700 -0.056 0.000 0.746 663 E HN 0.641 nan 8.360 nan 0.000 0.466 664 N N 0.358 119.015 118.700 -0.073 0.000 2.171 664 N HA -0.114 4.627 4.740 0.002 0.000 0.184 664 N C 1.650 177.109 175.510 -0.087 0.000 1.021 664 N CA 0.579 53.600 53.050 -0.049 0.000 0.854 664 N CB 0.159 38.642 38.487 -0.006 0.000 0.994 664 N HN 0.039 nan 8.380 nan 0.000 0.426 665 E N 0.110 120.183 120.200 -0.212 0.000 2.204 665 E HA -0.125 4.226 4.350 0.002 0.000 0.194 665 E C 1.089 177.567 176.600 -0.203 0.000 0.989 665 E CA 0.910 57.151 56.400 -0.266 0.000 0.824 665 E CB -0.075 29.340 29.700 -0.474 0.000 0.756 665 E HN 0.568 nan 8.360 nan 0.000 0.477 666 Y N 0.094 120.298 120.300 -0.160 0.000 2.448 666 Y HA 0.011 4.563 4.550 0.002 0.000 0.289 666 Y C 2.419 178.266 175.900 -0.087 0.000 1.114 666 Y CA 0.643 58.679 58.100 -0.106 0.000 1.235 666 Y CB 0.287 38.691 38.460 -0.094 0.000 1.045 666 Y HN -0.130 nan 8.280 nan 0.000 0.554 667 R N -0.409 120.125 120.500 0.058 0.000 2.310 667 R HA 0.047 4.389 4.340 0.002 0.000 0.202 667 R C 1.225 177.518 176.300 -0.011 0.000 0.933 667 R CA 1.123 57.234 56.100 0.018 0.000 1.054 667 R CB -0.239 30.069 30.300 0.013 0.000 0.985 667 R HN 0.469 nan 8.270 nan 0.000 0.489 668 C N -3.707 115.572 119.300 -0.034 0.000 4.272 668 C HA 0.462 4.924 4.460 0.002 0.000 0.504 668 C C 1.489 176.444 174.990 -0.058 0.000 1.555 668 C CA -0.563 58.436 59.018 -0.032 0.000 2.276 668 C CB 0.163 27.901 27.740 -0.003 0.000 3.414 668 C HN 0.395 nan 8.230 nan 0.000 0.636 669 R N 0.727 121.161 120.500 -0.109 0.000 2.509 669 R HA 0.367 4.708 4.340 0.002 0.000 0.297 669 R C 1.505 177.698 176.300 -0.178 0.000 0.951 669 R CA 0.834 56.853 56.100 -0.135 0.000 1.103 669 R CB 0.374 30.569 30.300 -0.176 0.000 1.283 669 R HN 0.912 nan 8.270 nan 0.000 0.534 670 G N 0.096 108.781 108.800 -0.192 0.000 2.155 670 G HA2 -0.227 3.734 3.960 0.002 0.000 0.257 670 G HA3 -0.227 3.734 3.960 0.002 0.000 0.257 670 G C 0.209 174.868 174.900 -0.402 0.000 0.983 670 G CA 0.288 45.253 45.100 -0.224 0.000 0.676 670 G HN 0.815 nan 8.290 nan 0.000 0.528 671 G N -2.483 105.908 108.800 -0.681 0.000 2.356 671 G HA2 0.532 4.493 3.960 0.002 0.000 0.288 671 G HA3 0.532 4.493 3.960 0.002 0.000 0.288 671 G C -0.775 173.657 174.900 -0.779 0.000 1.302 671 G CA 0.595 44.931 45.100 -1.273 0.000 0.887 671 G HN 2.041 nan 8.290 nan 0.000 0.521 672 C N 1.707 120.708 119.300 -0.498 0.000 3.018 672 C HA 0.652 5.113 4.460 0.002 0.000 0.413 672 C C -2.697 172.211 174.990 -0.137 0.000 1.015 672 C CA -0.860 58.014 59.018 -0.240 0.000 1.233 672 C CB 1.302 28.908 27.740 -0.223 0.000 1.630 672 C HN 0.742 nan 8.230 nan 0.000 0.532 673 P HA 0.436 nan 4.420 nan 0.000 0.276 673 P C -0.684 176.543 177.300 -0.123 0.000 1.243 673 P CA 0.468 63.220 63.100 -0.579 0.000 0.768 673 P CB 1.252 32.369 31.700 -0.971 0.000 0.856 674 A N 2.862 125.706 122.820 0.039 0.000 2.422 674 A HA 0.417 4.738 4.320 0.002 0.000 0.302 674 A C -0.858 176.815 177.584 0.148 0.000 1.041 674 A CA -0.562 51.582 52.037 0.179 0.000 0.708 674 A CB 1.185 20.439 19.000 0.424 0.000 1.257 674 A HN 0.442 nan 8.150 nan 0.000 0.414 675 D N 2.113 122.576 120.400 0.104 0.000 2.428 675 D HA 0.121 4.762 4.640 0.002 0.000 0.221 675 D C 0.729 177.150 176.300 0.202 0.000 1.123 675 D CA -0.444 53.644 54.000 0.146 0.000 0.869 675 D CB 0.397 41.245 40.800 0.079 0.000 1.032 675 D HN 0.608 nan 8.370 nan 0.000 0.506 676 W N 3.867 125.217 121.300 0.084 0.000 2.325 676 W HA -0.238 4.424 4.660 0.003 0.000 0.299 676 W C 1.697 178.255 176.519 0.065 0.000 1.215 676 W CA 1.056 58.437 57.345 0.059 0.000 1.244 676 W CB 0.092 29.571 29.460 0.033 0.000 1.140 676 W HN 0.321 nan 8.180 nan 0.000 0.523 677 V N -0.729 119.429 119.914 0.407 0.000 2.490 677 V HA -0.288 3.833 4.120 0.002 0.000 0.250 677 V C 1.468 177.642 176.094 0.134 0.000 1.061 677 V CA 1.904 64.393 62.300 0.314 0.000 1.064 677 V CB -0.871 31.174 31.823 0.369 0.000 0.670 677 V HN 0.271 nan 8.190 nan 0.000 0.461 678 W N -1.433 119.830 121.300 -0.062 0.000 2.640 678 W HA 0.265 4.926 4.660 0.002 0.000 0.271 678 W C 2.130 178.525 176.519 -0.206 0.000 1.218 678 W CA -0.092 57.193 57.345 -0.100 0.000 1.382 678 W CB -0.031 29.401 29.460 -0.046 0.000 1.067 678 W HN 0.039 nan 8.180 nan 0.000 0.590 679 I N 0.327 120.846 120.570 -0.086 0.000 2.614 679 I HA -0.080 4.091 4.170 0.002 0.000 0.258 679 I C 0.428 176.311 176.117 -0.390 0.000 1.189 679 I CA 0.911 62.022 61.300 -0.314 0.000 1.462 679 I CB -1.407 36.307 38.000 -0.477 0.000 1.092 679 I HN -0.390 nan 8.210 nan 0.000 0.442 680 V N 3.639 123.255 119.914 -0.497 0.000 2.427 680 V HA 0.155 4.276 4.120 0.002 0.000 0.268 680 V C -1.929 173.957 176.094 -0.347 0.000 1.046 680 V CA -1.390 60.598 62.300 -0.521 0.000 0.970 680 V CB 0.343 31.631 31.823 -0.891 0.000 1.001 680 V HN 0.109 nan 8.190 nan 0.000 0.476 681 P HA 0.026 nan 4.420 nan 0.000 0.264 681 P C -1.843 175.289 177.300 -0.281 0.000 1.179 681 P CA -0.696 62.240 63.100 -0.273 0.000 0.763 681 P CB 0.078 31.598 31.700 -0.300 0.000 0.806 682 P HA -0.001 nan 4.420 nan 0.000 0.252 682 P C -0.151 177.011 177.300 -0.230 0.000 1.265 682 P CA 0.976 63.936 63.100 -0.234 0.000 0.775 682 P CB -0.109 31.456 31.700 -0.224 0.000 1.128 683 M N -4.385 115.034 119.600 -0.302 0.000 2.413 683 M HA 0.432 4.914 4.480 0.002 0.000 0.287 683 M C -0.580 175.515 176.300 -0.341 0.000 1.186 683 M CA -0.513 54.611 55.300 -0.292 0.000 0.927 683 M CB 1.846 34.267 32.600 -0.298 0.000 1.715 683 M HN -0.305 nan 8.290 nan 0.000 0.478 684 S N 0.782 116.354 115.700 -0.214 0.000 3.533 684 S HA -0.186 4.285 4.470 0.002 0.000 0.347 684 S C 1.123 175.608 174.600 -0.192 0.000 1.101 684 S CA 1.005 59.108 58.200 -0.161 0.000 1.009 684 S CB -1.965 61.183 63.200 -0.086 0.000 0.916 684 S HN 1.233 nan 8.310 nan 0.000 0.496 685 G N 1.514 110.192 108.800 -0.204 0.000 2.505 685 G HA2 -0.298 3.663 3.960 0.002 0.000 0.220 685 G HA3 -0.298 3.663 3.960 0.002 0.000 0.220 685 G C 1.396 176.125 174.900 -0.285 0.000 1.145 685 G CA 1.433 46.427 45.100 -0.178 0.000 0.761 685 G HN 0.797 nan 8.290 nan 0.000 0.571 686 S N 0.555 115.913 115.700 -0.571 0.000 2.423 686 S HA -0.031 4.441 4.470 0.002 0.000 0.231 686 S C 2.222 176.642 174.600 -0.300 0.000 1.014 686 S CA 1.084 58.742 58.200 -0.903 0.000 0.965 686 S CB -0.337 62.366 63.200 -0.829 0.000 0.785 686 S HN 0.579 nan 8.310 nan 0.000 0.495 687 I N 0.758 121.259 120.570 -0.116 0.000 3.793 687 I HA 0.246 4.418 4.170 0.002 0.000 0.315 687 I C 0.295 176.487 176.117 0.125 0.000 1.275 687 I CA -0.114 61.222 61.300 0.060 0.000 1.214 687 I CB -0.609 37.455 38.000 0.106 0.000 1.018 687 I HN 0.209 nan 8.210 nan 0.000 0.439 688 T N -1.065 113.509 114.554 0.034 0.000 2.794 688 T HA 0.421 4.772 4.350 0.002 0.000 0.280 688 T C -1.371 173.367 174.700 0.064 0.000 0.987 688 T CA -1.991 60.149 62.100 0.067 0.000 0.993 688 T CB 1.725 70.583 68.868 -0.016 0.000 0.939 688 T HN -0.057 nan 8.240 nan 0.000 0.449 689 P HA -0.160 nan 4.420 nan 0.000 0.218 689 P C 1.744 179.156 177.300 0.187 0.000 1.146 689 P CA 1.227 64.451 63.100 0.207 0.000 0.813 689 P CB -0.289 31.532 31.700 0.202 0.000 0.778 690 V N -4.106 115.885 119.914 0.129 0.000 2.759 690 V HA -0.178 3.943 4.120 0.002 0.000 0.256 690 V C 2.352 178.510 176.094 0.108 0.000 1.080 690 V CA 1.162 63.534 62.300 0.119 0.000 1.101 690 V CB -2.171 29.652 31.823 0.000 0.000 0.698 690 V HN -0.097 nan 8.190 nan 0.000 0.477 691 F N 2.079 121.957 119.950 -0.120 0.000 2.134 691 F HA -0.127 4.401 4.527 0.001 0.000 0.299 691 F C 2.424 178.426 175.800 0.337 0.000 1.097 691 F CA 2.123 60.145 58.000 0.036 0.000 1.264 691 F CB -0.310 38.552 39.000 -0.230 0.000 1.001 691 F HN 0.278 nan 8.300 nan 0.000 0.479 692 H N -0.556 118.871 119.070 0.595 0.000 2.543 692 H HA 0.115 4.673 4.556 0.002 0.000 0.269 692 H C 0.279 175.859 175.328 0.420 0.000 1.005 692 H CA 0.280 56.611 56.048 0.470 0.000 1.146 692 H CB -0.552 29.471 29.762 0.435 0.000 1.353 692 H HN 0.283 nan 8.280 nan 0.000 0.595 693 Q N 2.120 122.211 119.800 0.486 0.000 2.331 693 Q HA 0.140 4.482 4.340 0.002 0.000 0.257 693 Q C -0.480 175.774 176.000 0.423 0.000 0.957 693 Q CA -0.378 55.662 55.803 0.395 0.000 0.923 693 Q CB 0.617 29.551 28.738 0.327 0.000 1.212 693 Q HN 0.259 nan 8.270 nan 0.000 0.443 694 E N 3.791 124.172 120.200 0.303 0.000 2.392 694 E HA 0.209 4.560 4.350 0.002 0.000 0.264 694 E C -0.517 176.231 176.600 0.247 0.000 1.024 694 E CA 0.317 56.853 56.400 0.226 0.000 0.903 694 E CB 0.781 30.593 29.700 0.186 0.000 0.963 694 E HN 0.600 nan 8.360 nan 0.000 0.432 695 M N 3.010 122.769 119.600 0.266 0.000 2.267 695 M HA 0.305 4.787 4.480 0.002 0.000 0.289 695 M C -1.065 175.381 176.300 0.244 0.000 1.043 695 M CA -0.506 54.974 55.300 0.300 0.000 0.928 695 M CB 1.626 34.472 32.600 0.410 0.000 1.613 695 M HN 0.233 nan 8.290 nan 0.000 0.450 696 L N 2.868 124.251 121.223 0.266 0.000 2.276 696 L HA 0.442 4.783 4.340 0.002 0.000 0.286 696 L C -0.198 176.848 176.870 0.293 0.000 1.061 696 L CA -0.446 54.562 54.840 0.280 0.000 0.807 696 L CB 0.858 43.109 42.059 0.321 0.000 1.177 696 L HN 0.617 nan 8.230 nan 0.000 0.429 697 N N 3.163 122.016 118.700 0.255 0.000 2.372 697 N HA 0.560 5.301 4.740 0.002 0.000 0.291 697 N C -1.491 174.173 175.510 0.256 0.000 1.024 697 N CA -0.331 52.797 53.050 0.130 0.000 0.873 697 N CB 1.032 39.580 38.487 0.102 0.000 1.206 697 N HN 0.390 nan 8.380 nan 0.000 0.486 698 Y N -0.510 119.823 120.300 0.056 0.000 2.624 698 Y HA 0.541 5.092 4.550 0.002 0.000 0.334 698 Y C -0.697 175.223 175.900 0.033 0.000 1.155 698 Y CA -1.282 56.847 58.100 0.050 0.000 1.046 698 Y CB 1.122 39.625 38.460 0.071 0.000 1.316 698 Y HN 0.109 nan 8.280 nan 0.000 0.457 699 R N 2.506 123.102 120.500 0.160 0.000 2.207 699 R HA 0.545 4.886 4.340 0.002 0.000 0.334 699 R C -1.181 175.178 176.300 0.097 0.000 1.013 699 R CA -0.525 55.619 56.100 0.073 0.000 0.858 699 R CB 0.986 31.335 30.300 0.081 0.000 1.094 699 R HN 0.652 nan 8.270 nan 0.000 0.457 700 L N 1.205 122.447 121.223 0.031 0.000 2.334 700 L HA 0.485 4.827 4.340 0.002 0.000 0.272 700 L C 0.454 177.333 176.870 0.015 0.000 1.020 700 L CA -0.634 54.233 54.840 0.045 0.000 0.812 700 L CB 2.174 44.245 42.059 0.020 0.000 1.264 700 L HN 0.455 nan 8.230 nan 0.000 0.439 701 T N 1.738 116.310 114.554 0.031 0.000 2.887 701 T HA 0.530 4.881 4.350 0.002 0.000 0.288 701 T C -2.545 172.180 174.700 0.041 0.000 1.021 701 T CA -1.577 60.527 62.100 0.008 0.000 1.000 701 T CB 1.986 70.864 68.868 0.017 0.000 1.034 701 T HN 0.242 nan 8.240 nan 0.000 0.467 702 P HA 0.335 nan 4.420 nan 0.000 0.271 702 P C -1.098 176.113 177.300 -0.148 0.000 1.233 702 P CA -0.201 62.822 63.100 -0.128 0.000 0.789 702 P CB 0.547 32.119 31.700 -0.213 0.000 0.951 703 S N -0.635 114.930 115.700 -0.226 0.000 2.643 703 S HA 0.637 5.109 4.470 0.002 0.000 0.270 703 S C -1.479 172.888 174.600 -0.387 0.000 1.166 703 S CA -0.821 57.242 58.200 -0.228 0.000 0.815 703 S CB 0.560 63.697 63.200 -0.105 0.000 1.139 703 S HN 0.115 nan 8.310 nan 0.000 0.472 704 F N 1.364 121.225 119.950 -0.149 0.000 2.421 704 F HA 0.654 5.183 4.527 0.002 0.000 0.337 704 F C 0.853 176.536 175.800 -0.196 0.000 1.105 704 F CA -0.157 57.749 58.000 -0.157 0.000 1.049 704 F CB 1.504 40.374 39.000 -0.217 0.000 1.139 704 F HN 0.520 nan 8.300 nan 0.000 0.479 705 E N 1.742 121.934 120.200 -0.014 0.000 2.392 705 E HA 0.298 4.649 4.350 0.002 0.000 0.269 705 E C -1.440 175.101 176.600 -0.099 0.000 0.924 705 E CA -0.907 55.424 56.400 -0.114 0.000 0.784 705 E CB 2.161 31.838 29.700 -0.039 0.000 1.292 705 E HN 0.359 nan 8.360 nan 0.000 0.447 706 Y N 0.756 121.084 120.300 0.046 0.000 2.316 706 Y HA 0.248 4.799 4.550 0.002 0.000 0.324 706 Y C 0.678 176.580 175.900 0.004 0.000 1.267 706 Y CA -0.243 57.871 58.100 0.024 0.000 1.311 706 Y CB 0.954 39.417 38.460 0.005 0.000 1.267 706 Y HN 0.278 nan 8.280 nan 0.000 0.516 707 Q N 0.148 120.040 119.800 0.152 0.000 2.418 707 Q HA 0.579 4.921 4.340 0.002 0.000 0.282 707 Q C -3.113 172.852 176.000 -0.059 0.000 1.044 707 Q CA -2.573 53.250 55.803 0.034 0.000 0.813 707 Q CB 1.560 30.306 28.738 0.014 0.000 1.428 707 Q HN 0.267 nan 8.270 nan 0.000 0.402 708 P HA 0.017 nan 4.420 nan 0.000 0.265 708 P C -0.958 176.113 177.300 -0.381 0.000 1.193 708 P CA 0.103 63.074 63.100 -0.214 0.000 0.765 708 P CB 0.365 31.960 31.700 -0.175 0.000 0.823 709 D N 5.001 125.043 120.400 -0.596 0.000 2.450 709 D HA -0.019 4.622 4.640 0.002 0.000 0.247 709 D C -0.993 174.645 176.300 -1.104 0.000 1.162 709 D CA -1.020 52.311 54.000 -1.116 0.000 0.879 709 D CB 0.530 40.194 40.800 -1.893 0.000 1.163 709 D HN 0.301 nan 8.370 nan 0.000 0.472 710 P HA -0.141 nan 4.420 nan 0.000 0.220 710 P C 1.362 178.225 177.300 -0.728 0.000 1.148 710 P CA 1.024 63.630 63.100 -0.824 0.000 0.803 710 P CB -0.093 30.983 31.700 -1.040 0.000 0.782 711 W N 0.901 121.761 121.300 -0.734 0.000 2.525 711 W HA 0.044 4.705 4.660 0.002 0.000 0.259 711 W C 1.359 177.829 176.519 -0.083 0.000 1.253 711 W CA 0.602 57.745 57.345 -0.337 0.000 1.262 711 W CB -2.366 26.999 29.460 -0.157 0.000 1.122 711 W HN -0.071 nan 8.180 nan 0.000 0.607 712 N N 0.259 118.779 118.700 -0.300 0.000 2.290 712 N HA -0.102 4.640 4.740 0.002 0.000 0.179 712 N C 1.871 177.346 175.510 -0.059 0.000 1.016 712 N CA 2.010 54.985 53.050 -0.126 0.000 0.871 712 N CB -0.145 38.189 38.487 -0.255 0.000 0.987 712 N HN 0.278 nan 8.380 nan 0.000 0.431 713 T N -1.609 112.881 114.554 -0.107 0.000 2.815 713 T HA -0.099 4.253 4.350 0.002 0.000 0.244 713 T C 0.899 175.637 174.700 0.063 0.000 1.040 713 T CA 0.194 62.274 62.100 -0.033 0.000 1.176 713 T CB -0.848 67.977 68.868 -0.072 0.000 0.880 713 T HN 0.156 nan 8.240 nan 0.000 0.414 714 H N 2.252 121.331 119.070 0.014 0.000 3.173 714 H HA 0.115 4.672 4.556 0.002 0.000 0.311 714 H C -0.643 174.798 175.328 0.187 0.000 0.972 714 H CA 0.312 56.443 56.048 0.137 0.000 1.384 714 H CB 0.128 30.073 29.762 0.304 0.000 1.349 714 H HN 0.167 nan 8.280 nan 0.000 0.582 715 V N 6.685 126.409 119.914 -0.318 0.000 2.617 715 V HA 0.225 4.347 4.120 0.002 0.000 0.298 715 V C -0.053 175.973 176.094 -0.113 0.000 1.048 715 V CA -0.589 61.636 62.300 -0.124 0.000 0.964 715 V CB 1.058 32.840 31.823 -0.068 0.000 1.004 715 V HN 1.009 nan 8.190 nan 0.000 0.466 716 W N 0.000 121.247 121.300 -0.089 0.000 2.388 716 W HA 0.000 4.661 4.660 0.002 0.000 0.303 716 W CA 0.000 57.345 57.345 0.001 0.000 1.226 716 W CB 0.000 29.438 29.460 -0.037 0.000 1.126 716 W HN 0.000 nan 8.180 nan 0.000 0.535