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 1vag_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 3.962 3.960 0.003 0.000 0.244 297 G C 0.000 174.874 174.900 -0.043 0.000 0.946 297 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 298 P HA 0.080 nan 4.420 nan 0.000 0.271 298 P C 0.674 177.907 177.300 -0.112 0.000 1.535 298 P CA 0.043 63.084 63.100 -0.100 0.000 0.820 298 P CB 0.228 31.857 31.700 -0.117 0.000 1.606 299 R N -2.045 118.414 120.500 -0.068 0.000 1.569 299 R HA 0.013 4.355 4.340 0.003 0.000 0.032 299 R C -0.533 175.965 176.300 0.330 0.000 0.811 299 R CA -0.047 56.079 56.100 0.043 0.000 3.393 299 R CB -1.249 28.986 30.300 -0.108 0.000 0.779 299 R HN 0.135 nan 8.270 nan 0.000 0.572 300 F N 4.123 124.116 119.950 0.072 0.000 2.368 300 F HA 0.485 5.014 4.527 0.003 0.000 0.362 300 F C 0.733 176.557 175.800 0.040 0.000 1.137 300 F CA -1.054 56.996 58.000 0.085 0.000 1.161 300 F CB 0.913 39.942 39.000 0.047 0.000 1.265 300 F HN -0.256 nan 8.300 nan 0.000 0.530 301 L N 4.630 125.964 121.223 0.185 0.000 2.397 301 L HA 0.276 4.618 4.340 0.003 0.000 0.271 301 L C -0.012 176.895 176.870 0.062 0.000 1.148 301 L CA -0.184 54.668 54.840 0.021 0.000 0.825 301 L CB 0.791 42.728 42.059 -0.204 0.000 1.117 301 L HN 0.530 nan 8.230 nan 0.000 0.456 302 K N 2.324 122.743 120.400 0.033 0.000 2.270 302 K HA 0.581 4.903 4.320 0.003 0.000 0.255 302 K C -1.064 175.527 176.600 -0.016 0.000 0.936 302 K CA -0.672 55.620 56.287 0.009 0.000 0.809 302 K CB 2.458 34.954 32.500 -0.006 0.000 1.131 302 K HN 0.420 nan 8.250 nan 0.000 0.427 303 V N -0.258 119.619 119.914 -0.062 0.000 2.555 303 V HA 0.576 4.697 4.120 0.003 0.000 0.302 303 V C -0.533 175.481 176.094 -0.133 0.000 1.038 303 V CA -0.893 61.370 62.300 -0.062 0.000 0.887 303 V CB 1.552 33.341 31.823 -0.056 0.000 0.991 303 V HN 0.705 nan 8.190 nan 0.000 0.434 304 K N 3.311 123.632 120.400 -0.132 0.000 2.281 304 K HA 0.433 4.755 4.320 0.003 0.000 0.242 304 K C -1.102 175.374 176.600 -0.207 0.000 0.971 304 K CA -0.769 55.357 56.287 -0.269 0.000 0.834 304 K CB 2.105 34.287 32.500 -0.530 0.000 1.181 304 K HN 0.902 nan 8.250 nan 0.000 0.435 305 N N 2.788 121.371 118.700 -0.195 0.000 2.425 305 N HA 0.108 4.850 4.740 0.003 0.000 0.268 305 N C -0.212 175.249 175.510 -0.082 0.000 0.991 305 N CA -0.274 52.769 53.050 -0.011 0.000 0.931 305 N CB 0.491 38.993 38.487 0.026 0.000 1.130 305 N HN 0.596 nan 8.380 nan 0.000 0.493 306 W N 1.964 123.337 121.300 0.121 0.000 3.047 306 W HA 0.177 4.839 4.660 0.004 0.000 0.250 306 W C 1.993 178.545 176.519 0.056 0.000 1.314 306 W CA -0.220 57.184 57.345 0.097 0.000 1.540 306 W CB 0.353 29.893 29.460 0.133 0.000 1.127 306 W HN 0.644 nan 8.180 nan 0.000 0.679 307 E N -0.124 120.194 120.200 0.196 0.000 2.166 307 E HA -0.105 4.247 4.350 0.003 0.000 0.192 307 E C 1.826 178.435 176.600 0.016 0.000 0.967 307 E CA 1.677 58.089 56.400 0.020 0.000 0.840 307 E CB 0.172 29.822 29.700 -0.082 0.000 0.795 307 E HN 0.236 nan 8.360 nan 0.000 0.470 308 T N -2.794 111.772 114.554 0.020 0.000 3.010 308 T HA 0.102 4.454 4.350 0.003 0.000 0.257 308 T C 0.384 175.057 174.700 -0.045 0.000 1.020 308 T CA 0.328 62.422 62.100 -0.009 0.000 0.938 308 T CB 0.348 69.214 68.868 -0.003 0.000 1.049 308 T HN 0.025 nan 8.240 nan 0.000 0.522 309 D N 0.347 120.697 120.400 -0.083 0.000 3.079 309 D HA -0.125 4.517 4.640 0.003 0.000 0.214 309 D C -0.086 176.117 176.300 -0.161 0.000 1.145 309 D CA 0.509 54.414 54.000 -0.159 0.000 0.958 309 D CB -1.876 38.855 40.800 -0.116 0.000 1.117 309 D HN 0.439 nan 8.370 nan 0.000 0.416 310 V N 0.911 120.749 119.914 -0.126 0.000 2.637 310 V HA 0.235 4.356 4.120 0.003 0.000 0.296 310 V C 0.947 176.942 176.094 -0.165 0.000 1.046 310 V CA -0.127 62.100 62.300 -0.121 0.000 1.066 310 V CB 1.832 33.599 31.823 -0.093 0.000 0.968 310 V HN -0.059 nan 8.190 nan 0.000 0.483 311 V N 6.141 125.961 119.914 -0.157 0.000 2.604 311 V HA 0.565 4.687 4.120 0.003 0.000 0.305 311 V C -0.232 175.760 176.094 -0.171 0.000 1.043 311 V CA -0.557 61.639 62.300 -0.173 0.000 0.888 311 V CB 1.797 33.530 31.823 -0.148 0.000 0.995 311 V HN 0.641 nan 8.190 nan 0.000 0.429 312 L N 2.584 123.669 121.223 -0.230 0.000 2.341 312 L HA 0.709 5.051 4.340 0.003 0.000 0.267 312 L C -0.162 176.628 176.870 -0.133 0.000 1.009 312 L CA -0.468 54.202 54.840 -0.284 0.000 0.819 312 L CB 2.584 44.191 42.059 -0.753 0.000 1.323 312 L HN 0.550 nan 8.230 nan 0.000 0.425 313 T N -0.002 114.569 114.554 0.029 0.000 2.770 313 T HA 0.217 4.569 4.350 0.003 0.000 0.283 313 T C -0.888 173.963 174.700 0.252 0.000 0.988 313 T CA -0.435 61.727 62.100 0.103 0.000 0.957 313 T CB 1.229 70.104 68.868 0.012 0.000 0.930 313 T HN 0.419 nan 8.240 nan 0.000 0.443 314 D N 2.362 122.925 120.400 0.272 0.000 2.280 314 D HA 0.249 4.891 4.640 0.003 0.000 0.236 314 D C 0.776 177.182 176.300 0.177 0.000 1.082 314 D CA -0.330 53.817 54.000 0.244 0.000 0.834 314 D CB 1.548 42.534 40.800 0.310 0.000 1.100 314 D HN 0.624 nan 8.370 nan 0.000 0.486 315 T N 1.018 115.569 114.554 -0.004 0.000 2.955 315 T HA -0.029 4.323 4.350 0.003 0.000 0.251 315 T C 1.836 176.416 174.700 -0.201 0.000 1.002 315 T CA -0.258 61.778 62.100 -0.106 0.000 0.970 315 T CB 0.141 68.833 68.868 -0.293 0.000 1.091 315 T HN 0.237 nan 8.240 nan 0.000 0.495 316 L N 3.277 124.411 121.223 -0.148 0.000 2.187 316 L HA -0.112 4.230 4.340 0.003 0.000 0.213 316 L C 2.582 179.271 176.870 -0.302 0.000 1.100 316 L CA 1.841 56.586 54.840 -0.158 0.000 0.765 316 L CB -0.861 41.159 42.059 -0.064 0.000 0.904 316 L HN 0.569 nan 8.230 nan 0.000 0.437 317 H N -1.204 117.476 119.070 -0.651 0.000 2.489 317 H HA -0.144 4.414 4.556 0.003 0.000 0.293 317 H C 1.913 176.958 175.328 -0.472 0.000 1.066 317 H CA 1.445 56.815 56.048 -1.130 0.000 1.305 317 H CB -0.841 28.271 29.762 -1.082 0.000 1.386 317 H HN 0.438 nan 8.280 nan 0.000 0.551 318 L N 0.444 121.138 121.223 -0.882 0.000 2.456 318 L HA -0.063 4.279 4.340 0.003 0.000 0.224 318 L C 1.957 178.662 176.870 -0.276 0.000 1.148 318 L CA 0.980 55.490 54.840 -0.550 0.000 0.825 318 L CB -0.156 41.629 42.059 -0.457 0.000 0.937 318 L HN 0.184 nan 8.230 nan 0.000 0.450 319 K N -0.293 119.970 120.400 -0.228 0.000 2.374 319 K HA 0.087 4.409 4.320 0.003 0.000 0.196 319 K C 0.719 177.283 176.600 -0.060 0.000 1.023 319 K CA -0.090 56.127 56.287 -0.117 0.000 1.103 319 K CB 0.386 32.834 32.500 -0.087 0.000 0.848 319 K HN 0.235 nan 8.250 nan 0.000 0.528 320 S N 0.435 116.095 115.700 -0.066 0.000 2.537 320 S HA 0.138 4.610 4.470 0.003 0.000 0.275 320 S C 0.866 175.456 174.600 -0.016 0.000 1.272 320 S CA -0.553 57.651 58.200 0.007 0.000 1.050 320 S CB 1.399 64.645 63.200 0.077 0.000 0.961 320 S HN 0.203 nan 8.310 nan 0.000 0.496 321 T N 0.362 114.908 114.554 -0.014 0.000 2.958 321 T HA 0.314 4.666 4.350 0.003 0.000 0.256 321 T C 0.481 175.160 174.700 -0.035 0.000 0.983 321 T CA -0.337 61.749 62.100 -0.023 0.000 0.924 321 T CB -0.348 68.506 68.868 -0.023 0.000 1.136 321 T HN 0.524 nan 8.240 nan 0.000 0.506 322 L N 2.256 123.445 121.223 -0.057 0.000 2.418 322 L HA 0.443 4.785 4.340 0.003 0.000 0.265 322 L C 0.262 177.109 176.870 -0.038 0.000 1.143 322 L CA -0.853 53.923 54.840 -0.106 0.000 0.809 322 L CB 0.614 42.552 42.059 -0.201 0.000 1.124 322 L HN 0.122 nan 8.230 nan 0.000 0.456 323 E N 0.439 120.623 120.200 -0.027 0.000 2.343 323 E HA 0.109 4.461 4.350 0.003 0.000 0.269 323 E C 0.778 177.395 176.600 0.029 0.000 1.047 323 E CA -0.003 56.406 56.400 0.016 0.000 0.874 323 E CB 1.441 31.159 29.700 0.031 0.000 1.033 323 E HN 0.692 nan 8.360 nan 0.000 0.409 324 T N -1.384 113.197 114.554 0.045 0.000 3.044 324 T HA 0.210 4.562 4.350 0.003 0.000 0.255 324 T C 1.255 175.988 174.700 0.054 0.000 1.073 324 T CA 0.610 62.742 62.100 0.053 0.000 1.125 324 T CB 0.192 69.100 68.868 0.067 0.000 0.908 324 T HN 0.645 nan 8.240 nan 0.000 0.480 325 G N 0.210 109.042 108.800 0.053 0.000 2.218 325 G HA2 -0.190 3.772 3.960 0.003 0.000 0.216 325 G HA3 -0.190 3.772 3.960 0.003 0.000 0.216 325 G C 0.226 175.158 174.900 0.052 0.000 0.994 325 G CA -0.261 44.871 45.100 0.055 0.000 0.637 325 G HN 0.735 nan 8.290 nan 0.000 0.505 326 C N 1.532 120.861 119.300 0.049 0.000 2.362 326 C HA 0.934 5.395 4.460 0.003 0.000 0.363 326 C C 0.960 175.973 174.990 0.039 0.000 1.220 326 C CA 0.527 59.571 59.018 0.044 0.000 2.379 326 C CB 1.003 28.767 27.740 0.040 0.000 2.351 326 C HN 0.970 nan 8.230 nan 0.000 0.582 327 T N -1.577 112.998 114.554 0.035 0.000 2.838 327 T HA 0.408 4.760 4.350 0.003 0.000 0.292 327 T C 0.177 174.864 174.700 -0.023 0.000 1.113 327 T CA -0.524 61.593 62.100 0.027 0.000 1.008 327 T CB 1.130 70.042 68.868 0.074 0.000 1.259 327 T HN 0.518 nan 8.240 nan 0.000 0.520 328 E N -0.246 119.888 120.200 -0.109 0.000 2.409 328 E HA -0.032 4.320 4.350 0.003 0.000 0.198 328 E C 1.339 177.736 176.600 -0.338 0.000 1.024 328 E CA 1.069 57.324 56.400 -0.243 0.000 0.861 328 E CB -0.250 29.240 29.700 -0.349 0.000 0.788 328 E HN 0.612 nan 8.360 nan 0.000 0.521 329 H N -1.066 118.011 119.070 0.012 0.000 2.654 329 H HA 0.393 4.950 4.556 0.003 0.000 0.264 329 H C 0.293 175.627 175.328 0.010 0.000 0.954 329 H CA 0.136 56.190 56.048 0.009 0.000 1.199 329 H CB 1.210 30.978 29.762 0.010 0.000 1.446 329 H HN 0.112 nan 8.280 nan 0.000 0.516 330 I N 0.412 121.043 120.570 0.101 0.000 2.752 330 I HA 0.218 4.389 4.170 0.003 0.000 0.295 330 I C -1.244 174.899 176.117 0.044 0.000 1.219 330 I CA -0.804 60.537 61.300 0.069 0.000 1.030 330 I CB 2.573 40.617 38.000 0.074 0.000 1.259 330 I HN 0.012 nan 8.210 nan 0.000 0.423 331 C N 7.561 126.881 119.300 0.034 0.000 2.298 331 C HA 0.549 5.011 4.460 0.003 0.000 0.323 331 C C 0.604 175.618 174.990 0.039 0.000 1.284 331 C CA -0.503 58.534 59.018 0.031 0.000 1.577 331 C CB 0.619 28.369 27.740 0.017 0.000 2.249 331 C HN 0.864 nan 8.230 nan 0.000 0.497 332 M N 4.735 124.364 119.600 0.048 0.000 2.655 332 M HA 0.198 4.680 4.480 0.003 0.000 0.311 332 M C 1.772 178.114 176.300 0.069 0.000 1.229 332 M CA 0.033 55.367 55.300 0.056 0.000 0.972 332 M CB 0.249 32.883 32.600 0.057 0.000 1.366 332 M HN 1.017 nan 8.290 nan 0.000 0.500 333 G N 0.758 109.599 108.800 0.068 0.000 2.501 333 G HA2 -0.188 3.774 3.960 0.003 0.000 0.220 333 G HA3 -0.188 3.774 3.960 0.003 0.000 0.220 333 G C 1.300 176.276 174.900 0.127 0.000 1.114 333 G CA 1.308 46.462 45.100 0.090 0.000 0.757 333 G HN 0.575 nan 8.290 nan 0.000 0.559 334 S N -0.364 115.405 115.700 0.114 0.000 2.575 334 S HA 0.413 4.885 4.470 0.003 0.000 0.237 334 S C 0.366 175.047 174.600 0.135 0.000 0.975 334 S CA -0.685 57.599 58.200 0.141 0.000 0.960 334 S CB 0.129 63.394 63.200 0.109 0.000 0.822 334 S HN -0.022 nan 8.310 nan 0.000 0.472 335 I N 2.672 123.314 120.570 0.120 0.000 2.371 335 I HA 0.273 4.444 4.170 0.003 0.000 0.290 335 I C 1.627 177.825 176.117 0.136 0.000 1.028 335 I CA -0.402 60.961 61.300 0.106 0.000 1.345 335 I CB 0.579 38.626 38.000 0.079 0.000 1.407 335 I HN 0.251 nan 8.210 nan 0.000 0.501 336 M N 5.510 125.194 119.600 0.140 0.000 2.086 336 M HA -0.058 4.424 4.480 0.003 0.000 0.261 336 M C 0.672 177.020 176.300 0.081 0.000 1.067 336 M CA 1.755 57.155 55.300 0.166 0.000 1.116 336 M CB -0.102 32.575 32.600 0.129 0.000 1.348 336 M HN 0.393 nan 8.290 nan 0.000 0.407 337 L N 1.285 122.531 121.223 0.039 0.000 2.495 337 L HA 0.221 4.563 4.340 0.003 0.000 0.248 337 L C -1.607 175.298 176.870 0.058 0.000 1.229 337 L CA -1.150 53.706 54.840 0.027 0.000 0.942 337 L CB 0.789 42.820 42.059 -0.047 0.000 1.242 337 L HN -0.006 nan 8.230 nan 0.000 0.484 338 P HA -0.055 nan 4.420 nan 0.000 0.251 338 P C 0.319 177.663 177.300 0.072 0.000 1.251 338 P CA 0.137 63.279 63.100 0.071 0.000 0.763 338 P CB 0.165 31.909 31.700 0.073 0.000 1.067 339 S N 0.361 116.108 115.700 0.079 0.000 3.280 339 S HA -0.151 4.321 4.470 0.003 0.000 0.349 339 S C 0.990 175.643 174.600 0.088 0.000 0.936 339 S CA 0.467 58.713 58.200 0.077 0.000 1.301 339 S CB -1.103 62.127 63.200 0.049 0.000 0.907 339 S HN 0.410 nan 8.310 nan 0.000 0.516 340 Q N -0.198 119.671 119.800 0.116 0.000 2.281 340 Q HA 0.201 4.542 4.340 0.003 0.000 0.215 340 Q C 0.560 176.705 176.000 0.242 0.000 0.867 340 Q CA 0.396 56.278 55.803 0.133 0.000 0.940 340 Q CB 0.468 29.264 28.738 0.097 0.000 1.111 340 Q HN 0.858 nan 8.270 nan 0.000 0.513 341 H N -1.620 117.474 119.070 0.040 0.000 4.347 341 H HA 0.045 4.602 4.556 0.003 0.000 0.265 341 H C -0.400 174.952 175.328 0.040 0.000 1.040 341 H CA -0.072 55.993 56.048 0.029 0.000 1.225 341 H CB -0.332 29.438 29.762 0.012 0.000 3.723 341 H HN -0.083 nan 8.280 nan 0.000 0.652 342 T N 2.677 117.284 114.554 0.087 0.000 3.722 342 T HA 0.022 4.374 4.350 0.003 0.000 0.247 342 T C 0.092 174.804 174.700 0.020 0.000 1.004 342 T CA -0.135 62.029 62.100 0.107 0.000 0.947 342 T CB -0.516 68.426 68.868 0.123 0.000 1.114 342 T HN 0.272 nan 8.240 nan 0.000 0.633 343 R N 1.874 122.331 120.500 -0.071 0.000 1.795 343 R HA -0.118 4.223 4.340 0.003 0.000 0.370 343 R C -0.360 175.887 176.300 -0.088 0.000 1.246 343 R CA 0.317 56.352 56.100 -0.108 0.000 1.151 343 R CB -0.744 29.526 30.300 -0.050 0.000 3.310 343 R HN 0.447 nan 8.270 nan 0.000 0.486 344 K N 4.998 125.331 120.400 -0.112 0.000 2.447 344 K HA 0.014 4.336 4.320 0.003 0.000 0.281 344 K C -0.885 175.681 176.600 -0.057 0.000 1.031 344 K CA -0.816 55.426 56.287 -0.074 0.000 1.019 344 K CB 0.590 33.047 32.500 -0.071 0.000 0.918 344 K HN 0.347 nan 8.250 nan 0.000 0.476 345 P HA -0.088 nan 4.420 nan 0.000 0.237 345 P C 0.081 177.362 177.300 -0.032 0.000 1.178 345 P CA 0.665 63.735 63.100 -0.049 0.000 0.766 345 P CB 0.463 32.130 31.700 -0.055 0.000 0.876 346 E N 1.168 121.352 120.200 -0.026 0.000 4.471 346 E HA -0.065 4.287 4.350 0.003 0.000 0.553 346 E C 0.701 177.299 176.600 -0.005 0.000 1.497 346 E CA 0.523 56.916 56.400 -0.013 0.000 3.644 346 E CB -0.588 29.104 29.700 -0.012 0.000 1.401 346 E HN 0.144 nan 8.360 nan 0.000 0.458 347 D N -0.361 120.040 120.400 0.002 0.000 1.794 347 D HA 0.156 4.798 4.640 0.003 0.000 0.292 347 D C 0.174 176.479 176.300 0.008 0.000 1.061 347 D CA 0.553 54.561 54.000 0.012 0.000 0.940 347 D CB -0.104 40.705 40.800 0.015 0.000 1.238 347 D HN 0.266 nan 8.370 nan 0.000 0.432 348 V N -4.021 115.899 119.914 0.011 0.000 3.120 348 V HA 0.467 4.589 4.120 0.003 0.000 0.303 348 V C -0.614 175.488 176.094 0.014 0.000 1.238 348 V CA -1.300 61.004 62.300 0.007 0.000 1.008 348 V CB 1.796 33.626 31.823 0.013 0.000 1.064 348 V HN 0.236 nan 8.190 nan 0.000 0.434 349 R N 1.879 122.387 120.500 0.012 0.000 2.583 349 R HA 0.309 4.651 4.340 0.003 0.000 0.274 349 R C 0.721 177.047 176.300 0.043 0.000 0.998 349 R CA 0.805 56.923 56.100 0.030 0.000 1.081 349 R CB 0.539 30.862 30.300 0.037 0.000 0.940 349 R HN 1.073 nan 8.270 nan 0.000 0.413 350 T N -0.618 113.965 114.554 0.049 0.000 2.824 350 T HA 0.161 4.513 4.350 0.003 0.000 0.277 350 T C 1.138 175.883 174.700 0.075 0.000 0.975 350 T CA -0.814 61.319 62.100 0.054 0.000 0.966 350 T CB 1.091 69.987 68.868 0.047 0.000 1.054 350 T HN 0.465 nan 8.240 nan 0.000 0.533 351 K N 0.322 120.766 120.400 0.073 0.000 2.044 351 K HA -0.151 4.171 4.320 0.003 0.000 0.210 351 K C 1.935 178.602 176.600 0.113 0.000 1.049 351 K CA 1.971 58.313 56.287 0.091 0.000 0.927 351 K CB -0.240 32.296 32.500 0.061 0.000 0.713 351 K HN 0.578 nan 8.250 nan 0.000 0.443 352 D N 0.806 121.260 120.400 0.089 0.000 2.178 352 D HA -0.133 4.509 4.640 0.003 0.000 0.202 352 D C 1.830 178.197 176.300 0.112 0.000 0.974 352 D CA 1.187 55.247 54.000 0.100 0.000 0.841 352 D CB 0.065 40.907 40.800 0.069 0.000 0.953 352 D HN 0.363 nan 8.370 nan 0.000 0.478 353 Q N -0.298 119.558 119.800 0.093 0.000 2.432 353 Q HA 0.017 4.359 4.340 0.003 0.000 0.205 353 Q C 1.852 177.911 176.000 0.098 0.000 0.945 353 Q CA 0.122 55.976 55.803 0.085 0.000 0.924 353 Q CB 0.394 29.172 28.738 0.067 0.000 1.016 353 Q HN 0.140 nan 8.270 nan 0.000 0.503 354 L N -0.710 120.589 121.223 0.127 0.000 2.253 354 L HA 0.062 4.403 4.340 0.003 0.000 0.205 354 L C 1.780 178.750 176.870 0.167 0.000 1.078 354 L CA 1.027 55.958 54.840 0.152 0.000 0.805 354 L CB -0.257 41.909 42.059 0.178 0.000 0.963 354 L HN 0.072 nan 8.230 nan 0.000 0.459 355 F N 1.503 121.480 119.950 0.045 0.000 2.134 355 F HA -0.027 4.501 4.527 0.003 0.000 0.299 355 F C -0.676 175.139 175.800 0.026 0.000 1.097 355 F CA 1.048 59.053 58.000 0.009 0.000 1.264 355 F CB -1.587 37.410 39.000 -0.006 0.000 1.001 355 F HN 0.132 nan 8.300 nan 0.000 0.479 356 P HA -0.175 nan 4.420 nan 0.000 0.215 356 P C 2.102 179.303 177.300 -0.165 0.000 1.153 356 P CA 1.754 64.741 63.100 -0.189 0.000 0.853 356 P CB -0.101 31.590 31.700 -0.016 0.000 0.788 357 L N -1.227 119.963 121.223 -0.054 0.000 2.056 357 L HA -0.141 4.201 4.340 0.003 0.000 0.207 357 L C 2.474 179.367 176.870 0.039 0.000 1.078 357 L CA 1.506 56.356 54.840 0.017 0.000 0.749 357 L CB -1.175 40.924 42.059 0.066 0.000 0.901 357 L HN -0.047 nan 8.230 nan 0.000 0.433 358 A N 0.272 123.081 122.820 -0.018 0.000 1.902 358 A HA -0.253 4.069 4.320 0.003 0.000 0.217 358 A C 2.405 179.935 177.584 -0.089 0.000 1.181 358 A CA 1.985 54.017 52.037 -0.008 0.000 0.623 358 A CB -0.426 18.414 19.000 -0.267 0.000 0.818 358 A HN 0.350 nan 8.150 nan 0.000 0.443 359 K N -0.091 120.079 120.400 -0.383 0.000 2.057 359 K HA -0.194 4.127 4.320 0.003 0.000 0.206 359 K C 2.063 178.626 176.600 -0.061 0.000 1.050 359 K CA 1.582 57.668 56.287 -0.335 0.000 0.935 359 K CB -0.214 31.892 32.500 -0.657 0.000 0.715 359 K HN 0.609 nan 8.250 nan 0.000 0.439 360 E N -0.160 120.022 120.200 -0.030 0.000 2.058 360 E HA -0.238 4.114 4.350 0.003 0.000 0.194 360 E C 1.887 178.571 176.600 0.139 0.000 0.997 360 E CA 1.322 57.756 56.400 0.055 0.000 0.801 360 E CB -0.249 29.483 29.700 0.054 0.000 0.746 360 E HN 0.382 nan 8.360 nan 0.000 0.450 361 F N 1.480 121.454 119.950 0.041 0.000 2.102 361 F HA -0.144 4.385 4.527 0.003 0.000 0.298 361 F C 1.967 177.837 175.800 0.116 0.000 1.105 361 F CA 1.390 59.443 58.000 0.089 0.000 1.239 361 F CB -0.426 38.644 39.000 0.116 0.000 0.991 361 F HN 0.001 nan 8.300 nan 0.000 0.474 362 L N -0.023 121.152 121.223 -0.080 0.000 2.046 362 L HA -0.235 4.107 4.340 0.003 0.000 0.208 362 L C 2.229 179.098 176.870 -0.001 0.000 1.077 362 L CA 1.546 56.353 54.840 -0.055 0.000 0.747 362 L CB -0.973 41.195 42.059 0.182 0.000 0.896 362 L HN 0.082 nan 8.230 nan 0.000 0.432 363 D N -0.372 120.087 120.400 0.099 0.000 2.123 363 D HA -0.246 4.396 4.640 0.003 0.000 0.196 363 D C 2.119 178.425 176.300 0.009 0.000 0.992 363 D CA 1.171 55.290 54.000 0.198 0.000 0.833 363 D CB -0.183 40.813 40.800 0.326 0.000 0.954 363 D HN 0.374 nan 8.370 nan 0.000 0.455 364 Q N -0.775 118.990 119.800 -0.060 0.000 2.046 364 Q HA -0.210 4.132 4.340 0.003 0.000 0.200 364 Q C 2.225 178.050 176.000 -0.292 0.000 0.975 364 Q CA 1.021 56.762 55.803 -0.105 0.000 0.836 364 Q CB -0.222 28.529 28.738 0.021 0.000 0.896 364 Q HN 0.328 nan 8.270 nan 0.000 0.428 365 Y N 0.278 120.167 120.300 -0.686 0.000 2.097 365 Y HA -0.286 4.266 4.550 0.003 0.000 0.282 365 Y C 1.618 177.018 175.900 -0.834 0.000 1.152 365 Y CA 1.909 59.322 58.100 -1.146 0.000 1.136 365 Y CB -0.803 36.822 38.460 -1.391 0.000 0.975 365 Y HN 0.194 nan 8.280 nan 0.000 0.498 366 Y N -0.226 119.568 120.300 -0.842 0.000 2.352 366 Y HA -0.167 4.384 4.550 0.003 0.000 0.292 366 Y C 2.705 178.321 175.900 -0.473 0.000 1.136 366 Y CA 1.587 59.218 58.100 -0.782 0.000 1.227 366 Y CB -0.411 37.557 38.460 -0.821 0.000 0.991 366 Y HN 0.093 nan 8.280 nan 0.000 0.545 367 S N -1.022 114.551 115.700 -0.211 0.000 2.428 367 S HA -0.150 4.322 4.470 0.003 0.000 0.230 367 S C 2.170 176.662 174.600 -0.180 0.000 1.014 367 S CA 1.101 59.226 58.200 -0.125 0.000 0.957 367 S CB -0.270 62.832 63.200 -0.164 0.000 0.784 367 S HN 0.379 nan 8.310 nan 0.000 0.499 368 S N 2.383 117.908 115.700 -0.292 0.000 2.359 368 S HA -0.046 4.426 4.470 0.003 0.000 0.224 368 S C 1.672 176.149 174.600 -0.205 0.000 1.035 368 S CA 1.312 59.387 58.200 -0.208 0.000 1.018 368 S CB -0.472 62.557 63.200 -0.285 0.000 0.876 368 S HN 0.759 nan 8.310 nan 0.000 0.448 369 I N -1.172 119.181 120.570 -0.362 0.000 3.806 369 I HA 0.303 4.474 4.170 0.003 0.000 0.321 369 I C -0.379 175.647 176.117 -0.151 0.000 1.315 369 I CA -0.105 61.039 61.300 -0.260 0.000 1.148 369 I CB -0.569 37.204 38.000 -0.379 0.000 1.028 369 I HN 0.026 nan 8.210 nan 0.000 0.415 370 K N 2.161 122.491 120.400 -0.116 0.000 3.150 370 K HA -0.155 4.167 4.320 0.003 0.000 0.267 370 K C -0.145 176.450 176.600 -0.008 0.000 1.028 370 K CA 0.546 56.807 56.287 -0.043 0.000 0.753 370 K CB -1.250 31.232 32.500 -0.031 0.000 1.288 370 K HN 0.614 nan 8.250 nan 0.000 0.473 371 R N 0.423 120.927 120.500 0.007 0.000 2.698 371 R HA 0.108 4.450 4.340 0.003 0.000 0.422 371 R C -0.360 176.007 176.300 0.112 0.000 1.073 371 R CA -0.498 55.635 56.100 0.055 0.000 1.054 371 R CB 0.188 30.529 30.300 0.069 0.000 1.373 371 R HN 0.139 nan 8.270 nan 0.000 0.593 372 F N 1.557 121.505 119.950 -0.003 0.000 2.541 372 F HA 0.276 4.805 4.527 0.003 0.000 0.378 372 F C 1.319 177.212 175.800 0.154 0.000 1.068 372 F CA 1.591 59.641 58.000 0.084 0.000 1.199 372 F CB 0.650 39.666 39.000 0.027 0.000 1.091 372 F HN 0.530 nan 8.300 nan 0.000 0.555 373 G N 3.024 111.613 108.800 -0.352 0.000 2.213 373 G HA2 -0.281 3.681 3.960 0.003 0.000 0.236 373 G HA3 -0.281 3.681 3.960 0.003 0.000 0.236 373 G C 0.475 175.207 174.900 -0.279 0.000 0.991 373 G CA 0.191 44.978 45.100 -0.521 0.000 0.629 373 G HN 1.237 nan 8.290 nan 0.000 0.517 374 S N 0.125 115.745 115.700 -0.135 0.000 2.572 374 S HA 0.354 4.825 4.470 0.003 0.000 0.262 374 S C 1.514 176.022 174.600 -0.154 0.000 1.375 374 S CA 0.999 59.136 58.200 -0.105 0.000 0.996 374 S CB 1.181 64.354 63.200 -0.045 0.000 0.892 374 S HN 0.196 nan 8.310 nan 0.000 0.562 375 K N 1.033 121.368 120.400 -0.109 0.000 2.057 375 K HA 0.035 4.357 4.320 0.003 0.000 0.206 375 K C 2.518 179.048 176.600 -0.117 0.000 1.050 375 K CA 1.562 57.783 56.287 -0.110 0.000 0.935 375 K CB -1.524 30.936 32.500 -0.067 0.000 0.715 375 K HN 0.781 nan 8.250 nan 0.000 0.439 376 A N 0.431 123.201 122.820 -0.084 0.000 1.892 376 A HA -0.249 4.072 4.320 0.003 0.000 0.218 376 A C 2.200 179.642 177.584 -0.236 0.000 1.188 376 A CA 2.117 54.118 52.037 -0.059 0.000 0.631 376 A CB -0.969 18.067 19.000 0.061 0.000 0.822 376 A HN 0.608 nan 8.150 nan 0.000 0.447 377 H N -1.443 117.231 119.070 -0.659 0.000 2.267 377 H HA -0.149 4.408 4.556 0.003 0.000 0.297 377 H C 2.077 177.068 175.328 -0.561 0.000 1.080 377 H CA 1.661 57.031 56.048 -1.131 0.000 1.278 377 H CB -0.093 29.111 29.762 -0.930 0.000 1.365 377 H HN 0.338 nan 8.280 nan 0.000 0.489 378 M N 0.877 120.236 119.600 -0.403 0.000 2.213 378 M HA -0.137 4.345 4.480 0.003 0.000 0.263 378 M C 1.579 177.774 176.300 -0.175 0.000 1.062 378 M CA 1.043 56.140 55.300 -0.338 0.000 1.105 378 M CB -0.684 31.735 32.600 -0.302 0.000 1.385 378 M HN 0.366 nan 8.290 nan 0.000 0.417 379 D N -0.168 120.152 120.400 -0.134 0.000 2.097 379 D HA -0.147 4.495 4.640 0.003 0.000 0.197 379 D C 2.102 178.386 176.300 -0.027 0.000 0.984 379 D CA 1.109 55.070 54.000 -0.066 0.000 0.826 379 D CB -0.287 40.488 40.800 -0.041 0.000 0.973 379 D HN 0.146 nan 8.370 nan 0.000 0.460 380 R N 0.749 121.238 120.500 -0.018 0.000 2.096 380 R HA 0.007 4.349 4.340 0.003 0.000 0.235 380 R C 2.265 178.607 176.300 0.070 0.000 1.127 380 R CA 0.810 56.949 56.100 0.065 0.000 0.968 380 R CB -0.812 29.582 30.300 0.156 0.000 0.861 380 R HN 0.194 nan 8.270 nan 0.000 0.440 381 L N 0.058 121.302 121.223 0.034 0.000 2.046 381 L HA -0.133 4.209 4.340 0.003 0.000 0.208 381 L C 2.303 179.231 176.870 0.097 0.000 1.077 381 L CA 1.675 56.570 54.840 0.091 0.000 0.747 381 L CB -0.409 41.671 42.059 0.035 0.000 0.896 381 L HN 0.238 nan 8.230 nan 0.000 0.432 382 E N 0.396 120.603 120.200 0.012 0.000 2.106 382 E HA -0.200 4.152 4.350 0.003 0.000 0.192 382 E C 1.915 178.504 176.600 -0.018 0.000 0.984 382 E CA 1.263 57.647 56.400 -0.027 0.000 0.806 382 E CB 0.087 29.759 29.700 -0.047 0.000 0.750 382 E HN 0.404 nan 8.360 nan 0.000 0.458 383 E N -0.247 119.961 120.200 0.014 0.000 2.017 383 E HA -0.183 4.168 4.350 0.003 0.000 0.193 383 E C 2.241 178.865 176.600 0.040 0.000 0.997 383 E CA 1.980 58.399 56.400 0.032 0.000 0.804 383 E CB -0.302 29.434 29.700 0.061 0.000 0.757 383 E HN 0.337 nan 8.360 nan 0.000 0.448 384 V N 0.897 120.840 119.914 0.049 0.000 2.287 384 V HA -0.303 3.819 4.120 0.003 0.000 0.248 384 V C 2.110 178.208 176.094 0.006 0.000 1.053 384 V CA 2.207 64.506 62.300 -0.001 0.000 1.027 384 V CB -0.852 30.858 31.823 -0.188 0.000 0.646 384 V HN 0.171 nan 8.190 nan 0.000 0.447 385 N N 1.386 120.089 118.700 0.005 0.000 2.025 385 N HA -0.208 4.534 4.740 0.003 0.000 0.194 385 N C 1.828 177.234 175.510 -0.174 0.000 1.044 385 N CA 2.507 55.411 53.050 -0.243 0.000 0.851 385 N CB -0.465 37.705 38.487 -0.529 0.000 1.036 385 N HN 0.636 nan 8.380 nan 0.000 0.422 386 K N 0.237 120.571 120.400 -0.110 0.000 2.097 386 K HA -0.161 4.161 4.320 0.003 0.000 0.206 386 K C 1.971 178.561 176.600 -0.017 0.000 1.049 386 K CA 1.283 57.529 56.287 -0.068 0.000 0.933 386 K CB -0.168 32.306 32.500 -0.044 0.000 0.717 386 K HN 0.436 nan 8.250 nan 0.000 0.442 387 E N 1.242 121.454 120.200 0.021 0.000 2.106 387 E HA -0.166 4.186 4.350 0.003 0.000 0.192 387 E C 1.892 178.544 176.600 0.087 0.000 0.984 387 E CA 0.846 57.287 56.400 0.069 0.000 0.806 387 E CB 0.023 29.795 29.700 0.121 0.000 0.750 387 E HN 0.266 nan 8.360 nan 0.000 0.458 388 I N 1.051 121.671 120.570 0.084 0.000 2.315 388 I HA -0.197 3.975 4.170 0.003 0.000 0.248 388 I C 2.313 178.462 176.117 0.053 0.000 1.117 388 I CA 0.679 62.044 61.300 0.108 0.000 1.404 388 I CB -0.185 37.892 38.000 0.128 0.000 1.071 388 I HN 0.078 nan 8.210 nan 0.000 0.419 389 E N 0.867 121.069 120.200 0.003 0.000 2.085 389 E HA -0.192 4.160 4.350 0.003 0.000 0.194 389 E C 2.396 179.000 176.600 0.006 0.000 0.994 389 E CA 1.945 58.337 56.400 -0.013 0.000 0.801 389 E CB -0.290 29.380 29.700 -0.050 0.000 0.743 389 E HN 0.560 nan 8.360 nan 0.000 0.453 390 S N -0.467 115.242 115.700 0.015 0.000 2.404 390 S HA -0.046 4.426 4.470 0.003 0.000 0.223 390 S C 2.047 176.666 174.600 0.033 0.000 1.040 390 S CA 1.304 59.516 58.200 0.020 0.000 0.957 390 S CB -0.344 62.867 63.200 0.020 0.000 0.826 390 S HN 0.281 nan 8.310 nan 0.000 0.491 391 T N -2.092 112.491 114.554 0.048 0.000 3.040 391 T HA 0.347 4.699 4.350 0.003 0.000 0.250 391 T C 0.690 175.426 174.700 0.061 0.000 1.058 391 T CA 0.442 62.575 62.100 0.055 0.000 0.988 391 T CB -0.250 68.658 68.868 0.066 0.000 0.993 391 T HN 0.292 nan 8.240 nan 0.000 0.519 392 S N 0.066 115.805 115.700 0.066 0.000 3.490 392 S HA -0.136 4.335 4.470 0.003 0.000 0.301 392 S C 0.215 174.872 174.600 0.096 0.000 1.233 392 S CA 1.162 59.404 58.200 0.071 0.000 0.914 392 S CB -2.081 61.151 63.200 0.052 0.000 1.047 392 S HN 1.075 nan 8.310 nan 0.000 0.602 393 T N -0.919 113.713 114.554 0.130 0.000 2.663 393 T HA 0.579 4.931 4.350 0.003 0.000 0.305 393 T C -2.048 172.810 174.700 0.263 0.000 1.660 393 T CA -0.125 62.075 62.100 0.168 0.000 0.976 393 T CB 1.160 70.064 68.868 0.060 0.000 1.705 393 T HN 0.784 nan 8.240 nan 0.000 0.494 394 Y N -0.293 120.041 120.300 0.057 0.000 2.670 394 Y HA 0.831 5.383 4.550 0.003 0.000 0.334 394 Y C -1.414 174.530 175.900 0.073 0.000 1.185 394 Y CA -1.195 56.951 58.100 0.076 0.000 1.053 394 Y CB 1.213 39.739 38.460 0.109 0.000 1.298 394 Y HN 0.408 nan 8.280 nan 0.000 0.459 395 Q N 2.642 122.497 119.800 0.092 0.000 2.322 395 Q HA 0.447 4.789 4.340 0.003 0.000 0.265 395 Q C -0.920 175.136 176.000 0.094 0.000 0.985 395 Q CA -0.707 55.096 55.803 -0.000 0.000 0.849 395 Q CB 2.693 31.467 28.738 0.060 0.000 1.274 395 Q HN 0.797 nan 8.270 nan 0.000 0.449 396 L N 2.019 123.256 121.223 0.022 0.000 2.426 396 L HA 0.212 4.553 4.340 0.003 0.000 0.271 396 L C 0.912 177.836 176.870 0.089 0.000 1.169 396 L CA 0.002 54.918 54.840 0.127 0.000 0.836 396 L CB 0.340 42.458 42.059 0.097 0.000 1.112 396 L HN 0.309 nan 8.230 nan 0.000 0.465 397 K N 1.277 121.727 120.400 0.084 0.000 2.132 397 K HA 0.038 4.360 4.320 0.003 0.000 0.240 397 K C 0.325 176.920 176.600 -0.007 0.000 1.036 397 K CA -0.624 55.686 56.287 0.039 0.000 0.888 397 K CB 0.512 33.030 32.500 0.030 0.000 1.071 397 K HN 0.462 nan 8.250 nan 0.000 0.502 398 D N 0.389 120.781 120.400 -0.015 0.000 2.117 398 D HA -0.165 4.477 4.640 0.003 0.000 0.197 398 D C 1.858 178.125 176.300 -0.055 0.000 0.987 398 D CA 1.970 55.949 54.000 -0.035 0.000 0.829 398 D CB -0.302 40.484 40.800 -0.022 0.000 0.961 398 D HN 0.720 nan 8.370 nan 0.000 0.460 399 T N -0.936 113.579 114.554 -0.065 0.000 2.746 399 T HA -0.152 4.200 4.350 0.003 0.000 0.267 399 T C 1.678 176.250 174.700 -0.213 0.000 1.039 399 T CA 1.112 63.157 62.100 -0.092 0.000 1.142 399 T CB -0.457 68.373 68.868 -0.062 0.000 0.866 399 T HN 0.259 nan 8.240 nan 0.000 0.444 400 E N 0.979 120.985 120.200 -0.323 0.000 2.150 400 E HA 0.041 4.392 4.350 0.003 0.000 0.193 400 E C 2.095 178.720 176.600 0.043 0.000 0.985 400 E CA 0.675 56.871 56.400 -0.339 0.000 0.814 400 E CB -0.287 29.313 29.700 -0.167 0.000 0.752 400 E HN 0.337 nan 8.360 nan 0.000 0.466 401 L N 1.034 122.240 121.223 -0.028 0.000 2.072 401 L HA -0.074 4.267 4.340 0.003 0.000 0.205 401 L C 2.035 178.859 176.870 -0.076 0.000 1.079 401 L CA 1.365 56.152 54.840 -0.089 0.000 0.752 401 L CB -0.039 41.930 42.059 -0.149 0.000 0.906 401 L HN 0.071 nan 8.230 nan 0.000 0.436 402 I N -1.645 118.905 120.570 -0.033 0.000 2.252 402 I HA -0.299 3.873 4.170 0.003 0.000 0.245 402 I C 2.359 178.535 176.117 0.097 0.000 1.102 402 I CA 1.456 62.754 61.300 -0.004 0.000 1.385 402 I CB -0.472 37.524 38.000 -0.005 0.000 1.064 402 I HN 0.338 nan 8.210 nan 0.000 0.414 403 Y N 1.806 122.122 120.300 0.027 0.000 2.181 403 Y HA -0.152 4.400 4.550 0.003 0.000 0.288 403 Y C 2.392 178.401 175.900 0.181 0.000 1.146 403 Y CA 1.653 59.828 58.100 0.126 0.000 1.164 403 Y CB -0.642 37.838 38.460 0.034 0.000 0.982 403 Y HN 0.060 nan 8.280 nan 0.000 0.515 404 G N -0.124 108.806 108.800 0.216 0.000 2.408 404 G HA2 -0.227 3.735 3.960 0.003 0.000 0.217 404 G HA3 -0.227 3.735 3.960 0.003 0.000 0.217 404 G C 1.772 176.609 174.900 -0.105 0.000 1.150 404 G CA 0.859 45.983 45.100 0.040 0.000 0.776 404 G HN 0.605 nan 8.290 nan 0.000 0.542 405 A N 0.926 123.689 122.820 -0.096 0.000 1.873 405 A HA 0.036 4.358 4.320 0.003 0.000 0.215 405 A C 2.297 179.909 177.584 0.046 0.000 1.186 405 A CA 1.861 53.837 52.037 -0.102 0.000 0.616 405 A CB -0.346 18.603 19.000 -0.086 0.000 0.823 405 A HN 0.347 nan 8.150 nan 0.000 0.442 406 K N -1.268 119.212 120.400 0.133 0.000 2.097 406 K HA -0.180 4.142 4.320 0.003 0.000 0.206 406 K C 1.915 178.623 176.600 0.181 0.000 1.049 406 K CA 1.774 58.229 56.287 0.280 0.000 0.933 406 K CB -0.310 32.379 32.500 0.315 0.000 0.717 406 K HN 0.627 nan 8.250 nan 0.000 0.442 407 H N -0.156 118.844 119.070 -0.117 0.000 2.470 407 H HA 0.073 4.631 4.556 0.003 0.000 0.289 407 H C 1.842 177.047 175.328 -0.204 0.000 1.033 407 H CA 1.012 56.895 56.048 -0.274 0.000 1.331 407 H CB -0.048 29.445 29.762 -0.449 0.000 1.414 407 H HN 0.245 nan 8.280 nan 0.000 0.545 408 A N 0.239 122.984 122.820 -0.125 0.000 1.933 408 A HA -0.190 4.132 4.320 0.003 0.000 0.218 408 A C 2.021 179.616 177.584 0.019 0.000 1.175 408 A CA 1.426 53.269 52.037 -0.322 0.000 0.628 408 A CB -0.812 17.606 19.000 -0.971 0.000 0.814 408 A HN 0.596 nan 8.150 nan 0.000 0.444 409 W N 0.809 122.111 121.300 0.003 0.000 2.443 409 W HA -0.026 4.636 4.660 0.003 0.000 0.296 409 W C 2.261 178.733 176.519 -0.079 0.000 1.202 409 W CA 1.196 58.582 57.345 0.068 0.000 1.312 409 W CB -0.611 28.874 29.460 0.041 0.000 1.120 409 W HN 0.342 nan 8.180 nan 0.000 0.536 410 R N 0.449 120.838 120.500 -0.184 0.000 2.127 410 R HA -0.175 4.166 4.340 0.003 0.000 0.238 410 R C 1.418 177.495 176.300 -0.371 0.000 1.134 410 R CA 1.835 57.572 56.100 -0.606 0.000 0.975 410 R CB -0.477 29.085 30.300 -1.229 0.000 0.865 410 R HN 0.072 nan 8.270 nan 0.000 0.447 411 N N 0.239 118.806 118.700 -0.220 0.000 2.412 411 N HA 0.030 4.771 4.740 0.003 0.000 0.184 411 N C -0.385 175.074 175.510 -0.086 0.000 1.101 411 N CA 0.601 53.556 53.050 -0.158 0.000 0.881 411 N CB 0.607 39.017 38.487 -0.127 0.000 0.969 411 N HN 0.152 nan 8.380 nan 0.000 0.459 412 A N 1.263 124.086 122.820 0.005 0.000 2.639 412 A HA 0.133 4.455 4.320 0.003 0.000 0.295 412 A C 1.461 179.038 177.584 -0.011 0.000 1.443 412 A CA -0.124 51.933 52.037 0.032 0.000 1.117 412 A CB -0.354 18.731 19.000 0.143 0.000 1.098 412 A HN 0.285 nan 8.150 nan 0.000 0.552 413 S N 2.548 118.203 115.700 -0.075 0.000 2.440 413 S HA -0.181 4.291 4.470 0.003 0.000 0.238 413 S C 1.491 176.056 174.600 -0.059 0.000 1.010 413 S CA 1.232 59.391 58.200 -0.069 0.000 0.972 413 S CB -0.219 62.906 63.200 -0.125 0.000 0.774 413 S HN 0.763 nan 8.310 nan 0.000 0.501 414 R N -0.377 120.053 120.500 -0.117 0.000 2.317 414 R HA 0.262 4.604 4.340 0.003 0.000 0.208 414 R C 0.294 176.607 176.300 0.022 0.000 0.914 414 R CA 0.042 56.080 56.100 -0.104 0.000 1.060 414 R CB -0.162 29.850 30.300 -0.480 0.000 1.015 414 R HN 0.443 nan 8.270 nan 0.000 0.498 415 C N 0.547 119.851 119.300 0.007 0.000 2.325 415 C HA 0.220 4.682 4.460 0.003 0.000 0.347 415 C C 1.875 176.837 174.990 -0.048 0.000 1.263 415 C CA -0.634 58.410 59.018 0.045 0.000 1.806 415 C CB 0.678 28.510 27.740 0.153 0.000 2.405 415 C HN 0.273 nan 8.230 nan 0.000 0.537 416 V N 5.887 125.731 119.914 -0.117 0.000 3.406 416 V HA 0.247 4.368 4.120 0.003 0.000 0.263 416 V C 1.706 177.827 176.094 0.046 0.000 1.172 416 V CA 1.893 64.022 62.300 -0.285 0.000 1.140 416 V CB -0.030 31.629 31.823 -0.273 0.000 0.784 416 V HN 1.073 nan 8.190 nan 0.000 0.467 417 G N -0.596 108.261 108.800 0.095 0.000 3.523 417 G HA2 0.088 4.050 3.960 0.003 0.000 0.270 417 G HA3 0.088 4.050 3.960 0.003 0.000 0.270 417 G C 1.154 176.118 174.900 0.107 0.000 1.134 417 G CA -0.358 44.812 45.100 0.118 0.000 0.825 417 G HN 0.413 nan 8.290 nan 0.000 0.534 418 R N -0.180 120.316 120.500 -0.007 0.000 2.285 418 R HA 0.113 4.454 4.340 0.003 0.000 0.213 418 R C 2.030 177.875 176.300 -0.758 0.000 1.068 418 R CA 0.162 55.976 56.100 -0.476 0.000 1.004 418 R CB -0.141 29.883 30.300 -0.460 0.000 0.873 418 R HN 0.460 nan 8.270 nan 0.000 0.467 419 I N 0.970 121.233 120.570 -0.512 0.000 2.530 419 I HA -0.277 3.895 4.170 0.003 0.000 0.257 419 I C 1.324 177.324 176.117 -0.196 0.000 1.179 419 I CA 1.334 62.471 61.300 -0.271 0.000 1.440 419 I CB 0.155 38.155 38.000 0.000 0.000 1.087 419 I HN 0.231 nan 8.210 nan 0.000 0.440 420 Q N 0.392 120.033 119.800 -0.265 0.000 2.425 420 Q HA -0.114 4.228 4.340 0.003 0.000 0.204 420 Q C 1.700 177.257 176.000 -0.738 0.000 0.933 420 Q CA 0.600 56.249 55.803 -0.256 0.000 0.939 420 Q CB -0.268 28.515 28.738 0.074 0.000 1.044 420 Q HN 0.792 nan 8.270 nan 0.000 0.513 421 W N 1.622 122.078 121.300 -1.407 0.000 2.276 421 W HA -0.281 4.380 4.660 0.003 0.000 0.307 421 W C 1.284 177.393 176.519 -0.683 0.000 1.240 421 W CA 1.730 58.019 57.345 -1.760 0.000 1.249 421 W CB -1.333 27.343 29.460 -1.307 0.000 1.140 421 W HN 0.182 nan 8.180 nan 0.000 0.519 422 S N 0.287 115.024 115.700 -1.605 0.000 2.603 422 S HA 0.020 4.492 4.470 0.003 0.000 0.220 422 S C 0.973 175.257 174.600 -0.526 0.000 0.967 422 S CA 0.452 57.865 58.200 -1.312 0.000 0.920 422 S CB -0.318 61.940 63.200 -1.571 0.000 0.773 422 S HN 0.346 nan 8.310 nan 0.000 0.529 423 K N 1.016 121.225 120.400 -0.318 0.000 2.459 423 K HA 0.451 4.772 4.320 0.003 0.000 0.218 423 K C -1.462 175.211 176.600 0.122 0.000 1.067 423 K CA -0.662 55.581 56.287 -0.074 0.000 1.045 423 K CB 0.215 32.698 32.500 -0.028 0.000 1.623 423 K HN 0.306 nan 8.250 nan 0.000 0.509 424 L N 2.315 123.599 121.223 0.101 0.000 2.408 424 L HA 0.388 4.730 4.340 0.003 0.000 0.268 424 L C -1.229 175.618 176.870 -0.039 0.000 0.986 424 L CA -0.405 54.514 54.840 0.131 0.000 0.820 424 L CB 1.970 44.183 42.059 0.256 0.000 1.303 424 L HN 0.354 nan 8.230 nan 0.000 0.411 425 Q N 3.186 122.908 119.800 -0.131 0.000 2.296 425 Q HA 0.522 4.864 4.340 0.003 0.000 0.257 425 Q C -1.646 173.999 176.000 -0.592 0.000 0.942 425 Q CA -0.216 55.346 55.803 -0.403 0.000 0.939 425 Q CB 1.312 29.739 28.738 -0.519 0.000 1.198 425 Q HN 0.526 nan 8.270 nan 0.000 0.429 426 V N 6.454 126.048 119.914 -0.534 0.000 2.350 426 V HA 0.417 4.539 4.120 0.003 0.000 0.276 426 V C -0.533 175.261 176.094 -0.499 0.000 1.028 426 V CA -0.421 61.623 62.300 -0.425 0.000 0.860 426 V CB 0.376 32.060 31.823 -0.232 0.000 0.990 426 V HN 0.696 nan 8.190 nan 0.000 0.453 427 F N 2.800 122.621 119.950 -0.216 0.000 2.385 427 F HA 0.347 4.876 4.527 0.003 0.000 0.360 427 F C 0.534 176.177 175.800 -0.262 0.000 1.122 427 F CA -0.589 57.283 58.000 -0.213 0.000 1.090 427 F CB 1.263 40.144 39.000 -0.198 0.000 1.150 427 F HN 0.413 nan 8.300 nan 0.000 0.472 428 D N 3.697 124.073 120.400 -0.040 0.000 2.393 428 D HA 0.267 4.909 4.640 0.003 0.000 0.232 428 D C 0.234 176.374 176.300 -0.268 0.000 1.192 428 D CA 0.113 54.017 54.000 -0.159 0.000 0.882 428 D CB 1.330 42.077 40.800 -0.089 0.000 1.038 428 D HN 0.613 nan 8.370 nan 0.000 0.499 429 A N 4.545 127.012 122.820 -0.589 0.000 2.545 429 A HA 0.129 4.451 4.320 0.003 0.000 0.277 429 A C 1.644 178.918 177.584 -0.516 0.000 1.301 429 A CA -0.346 51.064 52.037 -1.045 0.000 0.935 429 A CB -0.014 17.833 19.000 -1.922 0.000 1.093 429 A HN 0.535 nan 8.150 nan 0.000 0.519 430 R N 0.707 121.044 120.500 -0.273 0.000 2.357 430 R HA -0.087 4.255 4.340 0.003 0.000 0.202 430 R C 0.631 176.895 176.300 -0.060 0.000 1.047 430 R CA 1.193 57.211 56.100 -0.137 0.000 1.034 430 R CB 0.031 30.302 30.300 -0.049 0.000 0.875 430 R HN 0.691 nan 8.270 nan 0.000 0.473 431 D N -0.834 119.557 120.400 -0.015 0.000 2.349 431 D HA -0.050 4.592 4.640 0.003 0.000 0.214 431 D C 0.400 176.783 176.300 0.139 0.000 1.063 431 D CA -0.277 53.769 54.000 0.076 0.000 0.847 431 D CB -0.478 40.386 40.800 0.107 0.000 0.933 431 D HN -0.003 nan 8.370 nan 0.000 0.513 432 C N 1.785 121.163 119.300 0.131 0.000 2.662 432 C HA 0.407 4.868 4.460 0.003 0.000 0.420 432 C C 1.842 177.003 174.990 0.286 0.000 1.314 432 C CA 0.900 60.071 59.018 0.254 0.000 1.963 432 C CB -0.024 27.899 27.740 0.305 0.000 2.686 432 C HN 0.541 nan 8.230 nan 0.000 0.609 433 T N 0.373 115.136 114.554 0.347 0.000 3.009 433 T HA 0.265 4.616 4.350 0.003 0.000 0.267 433 T C 0.306 175.191 174.700 0.309 0.000 0.942 433 T CA 0.581 62.910 62.100 0.382 0.000 0.883 433 T CB -0.163 68.849 68.868 0.240 0.000 1.192 433 T HN 0.897 nan 8.240 nan 0.000 0.524 434 T N -1.820 112.902 114.554 0.279 0.000 2.864 434 T HA 0.813 5.164 4.350 0.003 0.000 0.289 434 T C 1.381 176.190 174.700 0.182 0.000 1.082 434 T CA -0.214 62.006 62.100 0.201 0.000 1.009 434 T CB 1.390 70.376 68.868 0.196 0.000 1.234 434 T HN 0.066 nan 8.240 nan 0.000 0.526 435 A N -0.269 122.640 122.820 0.149 0.000 1.969 435 A HA 0.025 4.347 4.320 0.003 0.000 0.218 435 A C 1.953 179.464 177.584 -0.122 0.000 1.169 435 A CA 1.485 53.559 52.037 0.061 0.000 0.635 435 A CB -1.330 17.775 19.000 0.174 0.000 0.810 435 A HN 0.971 nan 8.150 nan 0.000 0.445 436 H N -0.686 118.398 119.070 0.022 0.000 2.389 436 H HA 0.027 4.585 4.556 0.003 0.000 0.299 436 H C 2.359 177.686 175.328 -0.001 0.000 1.081 436 H CA 1.448 57.467 56.048 -0.049 0.000 1.345 436 H CB -0.266 29.570 29.762 0.123 0.000 1.393 436 H HN 0.467 nan 8.280 nan 0.000 0.520 437 G N -0.130 108.788 108.800 0.196 0.000 2.408 437 G HA2 -0.235 3.726 3.960 0.003 0.000 0.217 437 G HA3 -0.235 3.726 3.960 0.003 0.000 0.217 437 G C 1.598 176.674 174.900 0.294 0.000 1.150 437 G CA 0.827 46.060 45.100 0.222 0.000 0.776 437 G HN 0.287 nan 8.290 nan 0.000 0.542 438 M N -0.589 119.110 119.600 0.166 0.000 2.132 438 M HA 0.097 4.579 4.480 0.003 0.000 0.263 438 M C 2.277 178.633 176.300 0.093 0.000 1.065 438 M CA 1.071 56.422 55.300 0.084 0.000 1.122 438 M CB -0.368 32.036 32.600 -0.326 0.000 1.365 438 M HN 0.287 nan 8.290 nan 0.000 0.411 439 F N 1.382 121.134 119.950 -0.329 0.000 2.126 439 F HA -0.326 4.202 4.527 0.003 0.000 0.299 439 F C 2.121 177.817 175.800 -0.173 0.000 1.096 439 F CA 1.998 59.738 58.000 -0.434 0.000 1.255 439 F CB -0.236 38.155 39.000 -1.014 0.000 0.997 439 F HN 0.181 nan 8.300 nan 0.000 0.479 440 N N -0.368 118.222 118.700 -0.184 0.000 2.043 440 N HA -0.263 4.479 4.740 0.003 0.000 0.193 440 N C 1.800 177.164 175.510 -0.244 0.000 1.037 440 N CA 2.159 55.046 53.050 -0.273 0.000 0.851 440 N CB -0.800 37.583 38.487 -0.173 0.000 1.027 440 N HN 0.470 nan 8.380 nan 0.000 0.422 441 Y N 0.426 120.682 120.300 -0.075 0.000 2.165 441 Y HA -0.100 4.452 4.550 0.003 0.000 0.286 441 Y C 2.200 178.045 175.900 -0.093 0.000 1.155 441 Y CA 1.208 59.265 58.100 -0.072 0.000 1.164 441 Y CB -0.144 38.354 38.460 0.064 0.000 0.978 441 Y HN 0.129 nan 8.280 nan 0.000 0.513 442 I N -1.537 119.107 120.570 0.123 0.000 2.226 442 I HA -0.351 3.820 4.170 0.003 0.000 0.245 442 I C 2.314 178.359 176.117 -0.120 0.000 1.100 442 I CA 0.940 62.246 61.300 0.010 0.000 1.374 442 I CB -0.530 37.469 38.000 -0.003 0.000 1.057 442 I HN 0.306 nan 8.210 nan 0.000 0.413 443 C N 0.804 119.925 119.300 -0.297 0.000 2.429 443 C HA -0.138 4.324 4.460 0.003 0.000 0.277 443 C C 2.624 177.508 174.990 -0.175 0.000 1.262 443 C CA 0.896 59.725 59.018 -0.314 0.000 1.733 443 C CB -1.411 26.014 27.740 -0.524 0.000 2.010 443 C HN 0.550 nan 8.230 nan 0.000 0.483 444 N N -0.179 118.406 118.700 -0.193 0.000 2.188 444 N HA -0.126 4.616 4.740 0.003 0.000 0.184 444 N C 1.446 176.868 175.510 -0.148 0.000 1.018 444 N CA 1.348 54.280 53.050 -0.196 0.000 0.858 444 N CB -0.801 37.502 38.487 -0.308 0.000 0.989 444 N HN 0.767 nan 8.380 nan 0.000 0.426 445 H N 0.251 119.181 119.070 -0.234 0.000 2.293 445 H HA -0.001 4.557 4.556 0.003 0.000 0.300 445 H C 1.816 177.180 175.328 0.061 0.000 1.082 445 H CA 1.436 57.427 56.048 -0.096 0.000 1.308 445 H CB 0.108 29.861 29.762 -0.015 0.000 1.375 445 H HN -0.109 nan 8.280 nan 0.000 0.495 446 V N 1.076 121.126 119.914 0.226 0.000 2.332 446 V HA -0.272 3.850 4.120 0.003 0.000 0.248 446 V C 2.505 178.667 176.094 0.114 0.000 1.055 446 V CA 2.287 64.670 62.300 0.139 0.000 1.038 446 V CB -0.543 31.280 31.823 -0.000 0.000 0.651 446 V HN 0.425 nan 8.190 nan 0.000 0.450 447 K N -0.981 119.460 120.400 0.068 0.000 2.025 447 K HA -0.229 4.092 4.320 0.003 0.000 0.207 447 K C 2.272 178.922 176.600 0.083 0.000 1.049 447 K CA 1.885 58.200 56.287 0.048 0.000 0.933 447 K CB -0.375 32.132 32.500 0.012 0.000 0.714 447 K HN 0.495 nan 8.250 nan 0.000 0.438 448 Y N 0.934 121.251 120.300 0.028 0.000 2.070 448 Y HA -0.254 4.298 4.550 0.003 0.000 0.280 448 Y C 2.050 178.016 175.900 0.109 0.000 1.148 448 Y CA 1.946 60.095 58.100 0.081 0.000 1.125 448 Y CB -0.704 37.849 38.460 0.156 0.000 0.975 448 Y HN 0.168 nan 8.280 nan 0.000 0.492 449 A N -0.580 122.348 122.820 0.179 0.000 1.917 449 A HA -0.238 4.084 4.320 0.003 0.000 0.219 449 A C 2.234 179.840 177.584 0.036 0.000 1.182 449 A CA 2.562 54.671 52.037 0.120 0.000 0.633 449 A CB -1.453 17.732 19.000 0.309 0.000 0.819 449 A HN 0.564 nan 8.150 nan 0.000 0.448 450 T N -0.599 113.988 114.554 0.054 0.000 2.708 450 T HA -0.139 4.213 4.350 0.003 0.000 0.266 450 T C 1.031 175.718 174.700 -0.022 0.000 1.037 450 T CA 1.097 63.219 62.100 0.036 0.000 1.146 450 T CB -0.569 68.323 68.868 0.040 0.000 0.865 450 T HN 0.761 nan 8.240 nan 0.000 0.435 451 N N 1.014 119.672 118.700 -0.070 0.000 2.707 451 N HA -0.257 4.485 4.740 0.003 0.000 0.253 451 N C -0.696 174.778 175.510 -0.060 0.000 0.998 451 N CA 0.279 53.268 53.050 -0.101 0.000 0.751 451 N CB -0.743 37.642 38.487 -0.171 0.000 0.920 451 N HN 0.456 nan 8.380 nan 0.000 0.539 452 K N -1.997 118.381 120.400 -0.036 0.000 3.016 452 K HA -0.277 4.044 4.320 0.003 0.000 0.262 452 K C 1.031 177.610 176.600 -0.035 0.000 1.043 452 K CA 0.874 57.142 56.287 -0.031 0.000 0.761 452 K CB -1.779 30.702 32.500 -0.032 0.000 1.230 452 K HN 0.869 nan 8.250 nan 0.000 0.485 453 G N 0.200 108.983 108.800 -0.027 0.000 2.254 453 G HA2 -0.291 3.671 3.960 0.003 0.000 0.225 453 G HA3 -0.291 3.671 3.960 0.003 0.000 0.225 453 G C -0.049 174.828 174.900 -0.039 0.000 1.003 453 G CA 0.058 45.141 45.100 -0.028 0.000 0.622 453 G HN 0.330 nan 8.290 nan 0.000 0.507 454 N N 1.534 120.198 118.700 -0.060 0.000 3.188 454 N HA 0.442 5.184 4.740 0.003 0.000 0.279 454 N C 0.449 175.910 175.510 -0.082 0.000 1.213 454 N CA -0.420 52.575 53.050 -0.092 0.000 1.138 454 N CB -0.367 38.065 38.487 -0.092 0.000 1.417 454 N HN 0.244 nan 8.380 nan 0.000 0.526 455 L N 1.861 123.059 121.223 -0.042 0.000 2.573 455 L HA 0.015 4.357 4.340 0.003 0.000 0.290 455 L C 0.930 177.877 176.870 0.128 0.000 1.247 455 L CA 1.074 55.956 54.840 0.071 0.000 0.876 455 L CB 0.114 42.307 42.059 0.224 0.000 1.123 455 L HN 0.285 nan 8.230 nan 0.000 0.505 456 R N 1.421 122.005 120.500 0.139 0.000 2.575 456 R HA 0.449 4.791 4.340 0.003 0.000 0.293 456 R C -0.648 175.780 176.300 0.212 0.000 0.983 456 R CA -0.714 55.483 56.100 0.162 0.000 0.887 456 R CB 1.767 32.007 30.300 -0.100 0.000 1.184 456 R HN 0.577 nan 8.270 nan 0.000 0.445 457 S N 1.373 117.209 115.700 0.227 0.000 2.562 457 S HA 0.502 4.974 4.470 0.003 0.000 0.281 457 S C -0.261 174.373 174.600 0.055 0.000 1.333 457 S CA -0.175 58.061 58.200 0.059 0.000 1.052 457 S CB 1.229 64.406 63.200 -0.037 0.000 0.884 457 S HN 0.705 nan 8.310 nan 0.000 0.506 458 A N 2.452 125.266 122.820 -0.010 0.000 2.601 458 A HA 0.813 5.135 4.320 0.003 0.000 0.291 458 A C -1.395 176.172 177.584 -0.028 0.000 1.075 458 A CA -0.655 51.314 52.037 -0.115 0.000 0.671 458 A CB 1.134 20.033 19.000 -0.168 0.000 1.277 458 A HN 0.800 nan 8.150 nan 0.000 0.417 459 I N 0.350 120.889 120.570 -0.051 0.000 2.692 459 I HA 0.609 4.781 4.170 0.003 0.000 0.293 459 I C -1.257 174.937 176.117 0.129 0.000 1.200 459 I CA -0.101 61.307 61.300 0.181 0.000 1.036 459 I CB 2.391 40.464 38.000 0.122 0.000 1.258 459 I HN 0.619 nan 8.210 nan 0.000 0.421 460 T N 7.842 122.526 114.554 0.215 0.000 2.770 460 T HA 0.567 4.919 4.350 0.003 0.000 0.283 460 T C -0.347 174.172 174.700 -0.301 0.000 0.988 460 T CA -0.237 61.844 62.100 -0.032 0.000 0.957 460 T CB 0.913 69.760 68.868 -0.036 0.000 0.930 460 T HN 0.296 nan 8.240 nan 0.000 0.443 461 I N 4.221 124.533 120.570 -0.430 0.000 2.328 461 I HA 0.390 4.561 4.170 0.003 0.000 0.287 461 I C -0.396 175.407 176.117 -0.524 0.000 1.012 461 I CA -0.643 60.413 61.300 -0.406 0.000 1.195 461 I CB 0.585 38.325 38.000 -0.434 0.000 1.350 461 I HN 0.464 nan 8.210 nan 0.000 0.464 462 F N 6.740 126.595 119.950 -0.158 0.000 2.362 462 F HA 0.412 4.940 4.527 0.003 0.000 0.311 462 F C -1.829 173.828 175.800 -0.237 0.000 1.161 462 F CA -2.276 55.532 58.000 -0.319 0.000 1.085 462 F CB -0.201 38.592 39.000 -0.346 0.000 1.311 462 F HN 0.235 nan 8.300 nan 0.000 0.524 463 P HA -0.033 nan 4.420 nan 0.000 0.263 463 P C -0.958 176.348 177.300 0.010 0.000 1.175 463 P CA -0.030 62.959 63.100 -0.185 0.000 0.761 463 P CB 0.171 31.648 31.700 -0.372 0.000 0.794 464 Q N 3.004 122.763 119.800 -0.069 0.000 2.492 464 Q HA 0.129 4.471 4.340 0.003 0.000 0.238 464 Q C 0.175 176.098 176.000 -0.129 0.000 1.045 464 Q CA -0.537 55.026 55.803 -0.400 0.000 0.934 464 Q CB 0.636 28.841 28.738 -0.887 0.000 1.276 464 Q HN 0.298 nan 8.270 nan 0.000 0.521 465 R N 0.077 120.485 120.500 -0.154 0.000 2.694 465 R HA 0.069 4.411 4.340 0.003 0.000 0.268 465 R C 0.341 176.622 176.300 -0.032 0.000 1.061 465 R CA 0.949 57.035 56.100 -0.025 0.000 1.133 465 R CB 0.683 30.962 30.300 -0.036 0.000 1.020 465 R HN 0.967 nan 8.270 nan 0.000 0.475 466 T N -1.117 113.456 114.554 0.032 0.000 3.447 466 T HA 0.278 4.630 4.350 0.003 0.000 0.218 466 T C 0.524 175.245 174.700 0.036 0.000 0.972 466 T CA 0.382 62.499 62.100 0.029 0.000 1.264 466 T CB 0.112 69.013 68.868 0.055 0.000 1.284 466 T HN 0.605 nan 8.240 nan 0.000 0.361 467 D N -0.551 119.884 120.400 0.059 0.000 2.010 467 D HA 0.160 4.802 4.640 0.003 0.000 0.056 467 D C 1.670 178.017 176.300 0.078 0.000 1.444 467 D CA 0.656 54.690 54.000 0.056 0.000 0.983 467 D CB -0.298 40.526 40.800 0.039 0.000 2.961 467 D HN 0.424 nan 8.370 nan 0.000 0.194 468 G N 1.089 109.914 108.800 0.042 0.000 2.508 468 G HA2 -0.107 3.855 3.960 0.003 0.000 0.212 468 G HA3 -0.107 3.855 3.960 0.003 0.000 0.212 468 G C 1.431 176.286 174.900 -0.075 0.000 1.206 468 G CA 1.626 46.720 45.100 -0.010 0.000 0.822 468 G HN 0.296 nan 8.290 nan 0.000 0.550 469 K N -0.126 120.253 120.400 -0.035 0.000 2.162 469 K HA -0.296 4.025 4.320 0.003 0.000 0.219 469 K C 0.485 177.096 176.600 0.020 0.000 1.038 469 K CA 2.179 58.453 56.287 -0.021 0.000 0.946 469 K CB -0.745 31.785 32.500 0.050 0.000 0.783 469 K HN 0.701 nan 8.250 nan 0.000 0.470 470 H N -2.960 116.125 119.070 0.025 0.000 2.999 470 H HA -0.091 4.467 4.556 0.003 0.000 0.207 470 H C -1.308 174.010 175.328 -0.017 0.000 1.098 470 H CA -0.208 55.845 56.048 0.008 0.000 1.672 470 H CB -0.624 29.139 29.762 0.001 0.000 1.675 470 H HN 0.547 nan 8.280 nan 0.000 0.377 471 D N 0.816 121.256 120.400 0.067 0.000 2.467 471 D HA 0.548 5.189 4.640 0.003 0.000 0.245 471 D C -0.841 175.413 176.300 -0.076 0.000 1.038 471 D CA -0.657 53.382 54.000 0.066 0.000 1.038 471 D CB 0.825 41.707 40.800 0.136 0.000 1.278 471 D HN 0.167 nan 8.370 nan 0.000 0.564 472 F N -0.361 119.626 119.950 0.062 0.000 2.399 472 F HA 0.611 5.140 4.527 0.003 0.000 0.334 472 F C 0.678 176.508 175.800 0.050 0.000 1.097 472 F CA -0.579 57.440 58.000 0.031 0.000 1.076 472 F CB 1.128 40.125 39.000 -0.005 0.000 1.162 472 F HN -0.056 nan 8.300 nan 0.000 0.495 473 R N 1.329 121.959 120.500 0.217 0.000 2.566 473 R HA 0.469 4.811 4.340 0.003 0.000 0.271 473 R C -1.819 174.639 176.300 0.265 0.000 1.071 473 R CA -0.882 55.344 56.100 0.210 0.000 0.915 473 R CB 2.087 32.493 30.300 0.177 0.000 1.228 473 R HN 0.417 nan 8.270 nan 0.000 0.449 474 V N 3.523 123.556 119.914 0.198 0.000 2.348 474 V HA 0.146 4.268 4.120 0.003 0.000 0.270 474 V C 0.506 176.769 176.094 0.281 0.000 1.037 474 V CA -0.497 61.917 62.300 0.190 0.000 0.872 474 V CB 0.995 32.865 31.823 0.078 0.000 1.002 474 V HN 0.726 nan 8.190 nan 0.000 0.464 475 W N 2.493 123.831 121.300 0.064 0.000 2.468 475 W HA -0.031 4.631 4.660 0.003 0.000 0.262 475 W C 0.965 177.453 176.519 -0.052 0.000 1.241 475 W CA -0.233 57.224 57.345 0.187 0.000 1.232 475 W CB -0.861 28.856 29.460 0.430 0.000 1.124 475 W HN 0.515 nan 8.180 nan 0.000 0.597 476 N N -0.304 118.349 118.700 -0.077 0.000 2.525 476 N HA 0.050 4.792 4.740 0.003 0.000 0.271 476 N C 1.338 176.647 175.510 -0.335 0.000 1.194 476 N CA 0.715 53.423 53.050 -0.570 0.000 0.964 476 N CB 0.902 39.194 38.487 -0.326 0.000 1.126 476 N HN -0.137 nan 8.380 nan 0.000 0.452 477 S N 0.739 116.221 115.700 -0.364 0.000 2.414 477 S HA -0.020 4.452 4.470 0.003 0.000 0.227 477 S C 0.224 174.713 174.600 -0.185 0.000 1.022 477 S CA 0.629 58.713 58.200 -0.193 0.000 0.958 477 S CB 0.018 63.146 63.200 -0.120 0.000 0.797 477 S HN 0.648 nan 8.310 nan 0.000 0.493 478 Q N -0.595 119.076 119.800 -0.216 0.000 2.345 478 Q HA 0.442 4.784 4.340 0.003 0.000 0.275 478 Q C -0.377 175.472 176.000 -0.253 0.000 1.063 478 Q CA -0.810 54.861 55.803 -0.221 0.000 0.819 478 Q CB 1.710 30.356 28.738 -0.153 0.000 1.356 478 Q HN -0.021 nan 8.270 nan 0.000 0.418 479 L N 1.022 122.091 121.223 -0.257 0.000 2.013 479 L HA -0.076 4.266 4.340 0.003 0.000 0.212 479 L C 0.673 177.373 176.870 -0.283 0.000 1.073 479 L CA 1.919 56.618 54.840 -0.234 0.000 0.753 479 L CB -0.213 41.701 42.059 -0.241 0.000 0.890 479 L HN 0.559 nan 8.230 nan 0.000 0.432 480 I N -0.445 119.867 120.570 -0.431 0.000 2.382 480 I HA 0.350 4.522 4.170 0.003 0.000 0.286 480 I C -0.056 175.451 176.117 -1.017 0.000 1.002 480 I CA -0.331 60.553 61.300 -0.693 0.000 1.135 480 I CB 1.108 38.596 38.000 -0.853 0.000 1.288 480 I HN 0.069 nan 8.210 nan 0.000 0.448 481 R N 4.310 124.377 120.500 -0.723 0.000 2.716 481 R HA 0.480 4.822 4.340 0.003 0.000 0.271 481 R C -1.669 174.430 176.300 -0.336 0.000 1.028 481 R CA -1.036 54.740 56.100 -0.541 0.000 0.883 481 R CB 2.393 32.573 30.300 -0.199 0.000 1.250 481 R HN 0.393 nan 8.270 nan 0.000 0.465 482 Y N 0.192 120.524 120.300 0.054 0.000 2.352 482 Y HA 0.505 5.057 4.550 0.003 0.000 0.326 482 Y C 0.847 176.801 175.900 0.090 0.000 1.166 482 Y CA -0.855 57.327 58.100 0.137 0.000 1.182 482 Y CB 1.564 40.208 38.460 0.306 0.000 1.216 482 Y HN 0.623 nan 8.280 nan 0.000 0.474 483 A N 1.513 124.476 122.820 0.237 0.000 2.296 483 A HA 0.697 5.019 4.320 0.003 0.000 0.264 483 A C 0.278 177.719 177.584 -0.238 0.000 1.097 483 A CA 0.207 52.221 52.037 -0.038 0.000 0.811 483 A CB -0.012 18.967 19.000 -0.035 0.000 1.072 483 A HN 0.870 nan 8.150 nan 0.000 0.495 484 G N -1.030 107.478 108.800 -0.487 0.000 2.662 484 G HA2 0.593 4.555 3.960 0.003 0.000 0.302 484 G HA3 0.593 4.555 3.960 0.003 0.000 0.302 484 G C -1.639 172.921 174.900 -0.565 0.000 1.389 484 G CA -0.331 44.521 45.100 -0.413 0.000 0.998 484 G HN 0.561 nan 8.290 nan 0.000 0.502 485 Y N 0.564 120.877 120.300 0.020 0.000 2.346 485 Y HA 0.425 4.977 4.550 0.003 0.000 0.332 485 Y C 0.352 176.249 175.900 -0.005 0.000 0.985 485 Y CA -1.165 56.944 58.100 0.014 0.000 1.112 485 Y CB 2.189 40.657 38.460 0.012 0.000 1.170 485 Y HN 0.286 nan 8.280 nan 0.000 0.447 486 K N 3.152 123.628 120.400 0.127 0.000 2.363 486 K HA 0.138 4.460 4.320 0.003 0.000 0.289 486 K C -0.274 176.367 176.600 0.068 0.000 1.063 486 K CA -0.335 55.994 56.287 0.071 0.000 0.967 486 K CB 0.509 33.036 32.500 0.045 0.000 0.987 486 K HN 0.598 nan 8.250 nan 0.000 0.473 487 Q N 3.472 123.303 119.800 0.051 0.000 2.421 487 Q HA 0.017 4.359 4.340 0.003 0.000 0.255 487 Q C -1.320 174.690 176.000 0.017 0.000 1.013 487 Q CA -1.075 54.745 55.803 0.028 0.000 0.895 487 Q CB 0.609 29.357 28.738 0.017 0.000 1.271 487 Q HN 0.338 nan 8.270 nan 0.000 0.460 488 P HA -0.105 nan 4.420 nan 0.000 0.221 488 P C -0.619 176.682 177.300 0.002 0.000 1.150 488 P CA 1.031 64.133 63.100 0.003 0.000 0.800 488 P CB 0.337 32.034 31.700 -0.004 0.000 0.787 489 D N -0.166 120.235 120.400 0.001 0.000 2.400 489 D HA 0.121 4.763 4.640 0.003 0.000 0.243 489 D C 1.432 177.735 176.300 0.004 0.000 1.184 489 D CA 0.512 54.512 54.000 0.000 0.000 0.853 489 D CB -0.727 40.071 40.800 -0.003 0.000 0.944 489 D HN 0.224 nan 8.370 nan 0.000 0.501 490 G N 0.587 109.392 108.800 0.007 0.000 2.257 490 G HA2 -0.340 3.622 3.960 0.003 0.000 0.267 490 G HA3 -0.340 3.622 3.960 0.003 0.000 0.267 490 G C 0.694 175.601 174.900 0.011 0.000 0.984 490 G CA 0.573 45.679 45.100 0.010 0.000 0.626 490 G HN 0.447 nan 8.290 nan 0.000 0.540 491 S N -0.245 115.462 115.700 0.011 0.000 2.617 491 S HA 0.610 5.082 4.470 0.003 0.000 0.259 491 S C 0.247 174.857 174.600 0.017 0.000 1.301 491 S CA 0.679 58.885 58.200 0.011 0.000 0.984 491 S CB 1.382 64.587 63.200 0.008 0.000 0.954 491 S HN 0.513 nan 8.310 nan 0.000 0.572 492 T N 1.888 116.449 114.554 0.012 0.000 3.050 492 T HA 0.340 4.692 4.350 0.003 0.000 0.310 492 T C -1.136 173.568 174.700 0.005 0.000 0.978 492 T CA -0.495 61.614 62.100 0.014 0.000 1.013 492 T CB 0.911 69.774 68.868 -0.009 0.000 1.000 492 T HN 0.335 nan 8.240 nan 0.000 0.447 493 L N 3.874 125.136 121.223 0.065 0.000 2.326 493 L HA 0.770 5.112 4.340 0.003 0.000 0.278 493 L C 0.891 177.794 176.870 0.055 0.000 1.092 493 L CA 1.465 56.356 54.840 0.084 0.000 0.810 493 L CB -0.049 42.112 42.059 0.171 0.000 1.153 493 L HN 0.978 nan 8.230 nan 0.000 0.439 494 G N 4.033 112.791 108.800 -0.071 0.000 2.512 494 G HA2 -0.240 3.722 3.960 0.003 0.000 0.240 494 G HA3 -0.240 3.722 3.960 0.003 0.000 0.240 494 G C -0.599 174.016 174.900 -0.476 0.000 1.246 494 G CA 0.060 45.063 45.100 -0.163 0.000 0.919 494 G HN 0.841 nan 8.290 nan 0.000 0.577 495 D N 1.604 121.847 120.400 -0.262 0.000 2.396 495 D HA 0.518 5.160 4.640 0.003 0.000 0.225 495 D C -1.007 175.223 176.300 -0.117 0.000 1.121 495 D CA -1.839 52.013 54.000 -0.246 0.000 0.853 495 D CB 1.335 42.261 40.800 0.211 0.000 1.043 495 D HN -0.017 nan 8.370 nan 0.000 0.500 496 P HA -0.120 nan 4.420 nan 0.000 0.218 496 P C 0.896 178.197 177.300 0.001 0.000 1.146 496 P CA 1.003 64.070 63.100 -0.056 0.000 0.813 496 P CB 0.280 31.952 31.700 -0.046 0.000 0.778 497 A N -0.886 121.956 122.820 0.038 0.000 2.121 497 A HA -0.120 4.202 4.320 0.003 0.000 0.218 497 A C 1.464 179.094 177.584 0.077 0.000 1.154 497 A CA 1.349 53.429 52.037 0.073 0.000 0.679 497 A CB -1.221 17.848 19.000 0.114 0.000 0.795 497 A HN 0.296 nan 8.150 nan 0.000 0.458 498 N N -1.019 117.719 118.700 0.062 0.000 2.234 498 N HA 0.212 4.954 4.740 0.003 0.000 0.227 498 N C 0.712 176.239 175.510 0.028 0.000 1.151 498 N CA -0.081 53.013 53.050 0.072 0.000 0.865 498 N CB 0.981 39.522 38.487 0.091 0.000 1.066 498 N HN 0.143 nan 8.380 nan 0.000 0.515 499 V N 0.870 120.780 119.914 -0.006 0.000 2.358 499 V HA -0.209 3.913 4.120 0.003 0.000 0.246 499 V C 2.190 178.261 176.094 -0.038 0.000 1.047 499 V CA 1.538 63.813 62.300 -0.041 0.000 1.035 499 V CB -0.205 31.604 31.823 -0.024 0.000 0.658 499 V HN 0.385 nan 8.190 nan 0.000 0.452 500 Q N -1.160 118.627 119.800 -0.022 0.000 2.172 500 Q HA -0.101 4.241 4.340 0.003 0.000 0.200 500 Q C 2.004 177.886 176.000 -0.198 0.000 0.964 500 Q CA 1.420 57.169 55.803 -0.091 0.000 0.855 500 Q CB -0.485 28.221 28.738 -0.054 0.000 0.918 500 Q HN 0.663 nan 8.270 nan 0.000 0.444 501 F N 1.560 121.340 119.950 -0.283 0.000 2.187 501 F HA -0.094 4.435 4.527 0.003 0.000 0.295 501 F C 2.006 177.671 175.800 -0.225 0.000 1.091 501 F CA 1.342 59.138 58.000 -0.342 0.000 1.308 501 F CB -0.251 38.626 39.000 -0.205 0.000 1.030 501 F HN -0.029 nan 8.300 nan 0.000 0.487 502 T N 0.422 114.880 114.554 -0.162 0.000 2.803 502 T HA -0.175 4.177 4.350 0.003 0.000 0.269 502 T C 1.702 176.323 174.700 -0.132 0.000 1.052 502 T CA 1.610 63.607 62.100 -0.172 0.000 1.136 502 T CB -0.217 68.572 68.868 -0.130 0.000 0.864 502 T HN 0.231 nan 8.240 nan 0.000 0.467 503 E N 0.913 121.028 120.200 -0.142 0.000 2.072 503 E HA 0.032 4.384 4.350 0.003 0.000 0.191 503 E C 2.272 178.772 176.600 -0.167 0.000 0.985 503 E CA 0.621 56.962 56.400 -0.099 0.000 0.801 503 E CB -0.441 29.207 29.700 -0.087 0.000 0.750 503 E HN 0.525 nan 8.360 nan 0.000 0.452 504 I N 0.620 121.005 120.570 -0.308 0.000 2.208 504 I HA -0.322 3.850 4.170 0.003 0.000 0.245 504 I C 2.464 178.387 176.117 -0.324 0.000 1.097 504 I CA 0.873 61.980 61.300 -0.321 0.000 1.363 504 I CB -0.385 37.355 38.000 -0.433 0.000 1.051 504 I HN 0.106 nan 8.210 nan 0.000 0.413 505 C N 0.870 119.892 119.300 -0.464 0.000 2.436 505 C HA -0.155 4.306 4.460 0.003 0.000 0.277 505 C C 2.744 177.711 174.990 -0.038 0.000 1.241 505 C CA 0.580 59.389 59.018 -0.349 0.000 1.721 505 C CB -0.833 26.597 27.740 -0.516 0.000 2.043 505 C HN 0.429 nan 8.230 nan 0.000 0.472 506 I N 0.561 121.178 120.570 0.078 0.000 2.248 506 I HA -0.308 3.864 4.170 0.003 0.000 0.248 506 I C 2.605 178.734 176.117 0.020 0.000 1.107 506 I CA 1.672 63.046 61.300 0.124 0.000 1.373 506 I CB -0.620 37.452 38.000 0.119 0.000 1.055 506 I HN 0.528 nan 8.210 nan 0.000 0.418 507 Q N -0.022 119.760 119.800 -0.031 0.000 2.369 507 Q HA -0.152 4.190 4.340 0.003 0.000 0.206 507 Q C 1.575 177.539 176.000 -0.060 0.000 0.963 507 Q CA 0.709 56.486 55.803 -0.042 0.000 0.894 507 Q CB 0.092 28.801 28.738 -0.049 0.000 0.965 507 Q HN 0.490 nan 8.270 nan 0.000 0.475 508 Q N -1.101 118.648 119.800 -0.085 0.000 2.360 508 Q HA 0.121 4.463 4.340 0.003 0.000 0.202 508 Q C 0.977 176.926 176.000 -0.086 0.000 0.915 508 Q CA 0.758 56.489 55.803 -0.119 0.000 0.943 508 Q CB 1.283 29.904 28.738 -0.195 0.000 1.064 508 Q HN 0.509 nan 8.270 nan 0.000 0.511 509 G N -0.017 108.762 108.800 -0.035 0.000 2.184 509 G HA2 -0.220 3.742 3.960 0.003 0.000 0.206 509 G HA3 -0.220 3.742 3.960 0.003 0.000 0.206 509 G C -0.388 174.533 174.900 0.034 0.000 0.995 509 G CA -0.266 44.820 45.100 -0.023 0.000 0.651 509 G HN 0.305 nan 8.290 nan 0.000 0.511 510 W N 2.777 124.001 121.300 -0.127 0.000 2.264 510 W HA 0.503 5.165 4.660 0.003 0.000 0.331 510 W C 0.839 177.322 176.519 -0.061 0.000 1.364 510 W CA -0.016 57.268 57.345 -0.101 0.000 1.253 510 W CB 0.604 29.999 29.460 -0.108 0.000 1.215 510 W HN 0.124 nan 8.180 nan 0.000 0.561 511 K N 6.268 126.287 120.400 -0.634 0.000 2.222 511 K HA 0.450 4.772 4.320 0.003 0.000 0.243 511 K C 0.002 175.922 176.600 -1.133 0.000 1.160 511 K CA -0.338 55.566 56.287 -0.639 0.000 1.090 511 K CB -0.522 31.750 32.500 -0.381 0.000 1.694 511 K HN 0.504 nan 8.250 nan 0.000 0.361 512 A N 3.790 125.885 122.820 -1.208 0.000 2.566 512 A HA 0.096 4.418 4.320 0.003 0.000 0.245 512 A C -1.735 175.461 177.584 -0.647 0.000 1.056 512 A CA -0.893 50.390 52.037 -1.255 0.000 0.757 512 A CB 0.020 18.813 19.000 -0.345 0.000 0.979 512 A HN 0.593 nan 8.150 nan 0.000 0.508 513 P HA 0.082 nan 4.420 nan 0.000 0.245 513 P C 0.446 177.616 177.300 -0.217 0.000 1.212 513 P CA -0.137 62.828 63.100 -0.224 0.000 0.774 513 P CB 0.096 31.761 31.700 -0.059 0.000 0.999 514 R N -0.746 119.521 120.500 -0.389 0.000 3.405 514 R HA -0.156 4.185 4.340 0.003 0.000 0.258 514 R C 0.602 176.721 176.300 -0.303 0.000 1.030 514 R CA 0.817 56.491 56.100 -0.711 0.000 0.691 514 R CB -2.076 27.898 30.300 -0.543 0.000 1.093 514 R HN 0.344 nan 8.270 nan 0.000 0.448 515 G N -1.520 107.278 108.800 -0.004 0.000 2.705 515 G HA2 0.422 4.384 3.960 0.003 0.000 0.299 515 G HA3 0.422 4.384 3.960 0.003 0.000 0.299 515 G C 0.245 175.234 174.900 0.148 0.000 1.315 515 G CA -0.243 44.898 45.100 0.069 0.000 1.045 515 G HN 0.241 nan 8.290 nan 0.000 0.517 516 R N -1.456 119.045 120.500 0.001 0.000 2.100 516 R HA 0.170 4.512 4.340 0.003 0.000 0.220 516 R C 0.023 176.050 176.300 -0.456 0.000 1.091 516 R CA 0.634 56.600 56.100 -0.223 0.000 0.986 516 R CB -0.044 30.018 30.300 -0.397 0.000 0.888 516 R HN 0.380 nan 8.270 nan 0.000 0.444 517 F N 1.555 121.483 119.950 -0.036 0.000 2.523 517 F HA 0.288 4.816 4.527 0.003 0.000 0.322 517 F C -1.039 174.683 175.800 -0.130 0.000 1.361 517 F CA -1.091 56.618 58.000 -0.485 0.000 1.151 517 F CB 0.983 39.543 39.000 -0.734 0.000 1.391 517 F HN -0.221 nan 8.300 nan 0.000 0.566 518 D N 1.742 122.336 120.400 0.324 0.000 2.317 518 D HA 0.198 4.840 4.640 0.003 0.000 0.234 518 D C 0.090 176.727 176.300 0.561 0.000 1.112 518 D CA -0.071 54.204 54.000 0.459 0.000 0.840 518 D CB 2.365 43.488 40.800 0.539 0.000 1.078 518 D HN -0.021 nan 8.370 nan 0.000 0.486 519 V N 3.758 123.961 119.914 0.481 0.000 2.485 519 V HA -0.019 4.102 4.120 0.003 0.000 0.287 519 V C 1.046 177.221 176.094 0.136 0.000 1.022 519 V CA -0.189 62.265 62.300 0.257 0.000 1.067 519 V CB 0.020 31.931 31.823 0.146 0.000 0.967 519 V HN 0.353 nan 8.190 nan 0.000 0.479 520 L N 8.505 129.704 121.223 -0.041 0.000 2.473 520 L HA 0.295 4.637 4.340 0.003 0.000 0.268 520 L C -1.659 175.015 176.870 -0.327 0.000 1.215 520 L CA -1.162 53.484 54.840 -0.323 0.000 0.823 520 L CB 0.493 42.451 42.059 -0.169 0.000 1.099 520 L HN 0.484 nan 8.230 nan 0.000 0.483 521 P HA 0.207 nan 4.420 nan 0.000 0.279 521 P C -1.046 176.175 177.300 -0.132 0.000 1.252 521 P CA -0.545 62.337 63.100 -0.362 0.000 0.811 521 P CB 0.993 32.306 31.700 -0.644 0.000 1.035 522 L N 1.726 122.957 121.223 0.012 0.000 2.349 522 L HA 0.243 4.585 4.340 0.003 0.000 0.275 522 L C 0.542 177.475 176.870 0.105 0.000 1.115 522 L CA -0.618 54.287 54.840 0.108 0.000 0.820 522 L CB 0.356 42.525 42.059 0.182 0.000 1.135 522 L HN 0.257 nan 8.230 nan 0.000 0.445 523 L N 5.445 126.761 121.223 0.156 0.000 2.384 523 L HA 0.450 4.792 4.340 0.003 0.000 0.261 523 L C -0.647 176.208 176.870 -0.026 0.000 1.024 523 L CA 0.020 54.870 54.840 0.018 0.000 0.899 523 L CB 0.729 42.845 42.059 0.095 0.000 1.243 523 L HN 0.366 nan 8.230 nan 0.000 0.449 524 L N 3.587 124.792 121.223 -0.030 0.000 2.307 524 L HA 0.558 4.900 4.340 0.003 0.000 0.282 524 L C -0.047 176.722 176.870 -0.167 0.000 1.051 524 L CA -0.402 54.409 54.840 -0.048 0.000 0.804 524 L CB 1.484 43.536 42.059 -0.012 0.000 1.197 524 L HN 0.546 nan 8.230 nan 0.000 0.431 525 Q N 2.607 122.341 119.800 -0.109 0.000 2.327 525 Q HA 0.688 5.029 4.340 0.003 0.000 0.270 525 Q C -1.473 174.459 176.000 -0.114 0.000 1.022 525 Q CA -0.591 55.139 55.803 -0.123 0.000 0.773 525 Q CB 2.101 30.867 28.738 0.046 0.000 1.251 525 Q HN 0.793 nan 8.270 nan 0.000 0.457 526 A N 4.028 126.724 122.820 -0.207 0.000 2.342 526 A HA 0.469 4.791 4.320 0.003 0.000 0.323 526 A C -0.013 177.175 177.584 -0.661 0.000 1.125 526 A CA -0.505 51.224 52.037 -0.514 0.000 0.785 526 A CB 0.831 19.760 19.000 -0.119 0.000 1.221 526 A HN 0.981 nan 8.150 nan 0.000 0.463 527 N N 0.643 118.561 118.700 -1.303 0.000 2.716 527 N HA -0.219 4.522 4.740 0.003 0.000 0.250 527 N C 1.038 176.472 175.510 -0.127 0.000 1.033 527 N CA 2.028 54.735 53.050 -0.571 0.000 0.727 527 N CB -0.910 37.419 38.487 -0.263 0.000 0.950 527 N HN 2.063 nan 8.380 nan 0.000 0.541 528 G N -1.077 107.650 108.800 -0.121 0.000 2.180 528 G HA2 -0.356 3.606 3.960 0.003 0.000 0.263 528 G HA3 -0.356 3.606 3.960 0.003 0.000 0.263 528 G C 0.288 175.298 174.900 0.184 0.000 0.989 528 G CA 0.652 45.765 45.100 0.021 0.000 0.692 528 G HN 0.579 nan 8.290 nan 0.000 0.526 529 N N 0.921 119.666 118.700 0.074 0.000 2.463 529 N HA 0.300 5.042 4.740 0.003 0.000 0.270 529 N C 0.018 175.537 175.510 0.016 0.000 1.205 529 N CA -0.560 52.542 53.050 0.086 0.000 0.974 529 N CB 0.527 39.020 38.487 0.011 0.000 1.197 529 N HN 0.137 nan 8.380 nan 0.000 0.504 530 D N 1.410 121.770 120.400 -0.066 0.000 2.478 530 D HA 0.042 4.684 4.640 0.003 0.000 0.234 530 D C -1.809 174.245 176.300 -0.411 0.000 1.154 530 D CA -0.144 53.697 54.000 -0.265 0.000 0.874 530 D CB 0.157 40.670 40.800 -0.478 0.000 1.198 530 D HN 0.302 nan 8.370 nan 0.000 0.455 531 P HA 0.150 nan 4.420 nan 0.000 0.274 531 P C -0.738 176.265 177.300 -0.496 0.000 1.237 531 P CA -0.225 62.431 63.100 -0.740 0.000 0.793 531 P CB 1.132 31.934 31.700 -1.496 0.000 0.977 532 E N 0.767 120.765 120.200 -0.338 0.000 2.266 532 E HA 0.432 4.784 4.350 0.003 0.000 0.268 532 E C -0.585 175.764 176.600 -0.418 0.000 0.879 532 E CA -0.974 55.213 56.400 -0.355 0.000 0.762 532 E CB 1.785 31.330 29.700 -0.258 0.000 1.199 532 E HN 0.358 nan 8.360 nan 0.000 0.422 533 L N 2.790 123.660 121.223 -0.588 0.000 2.349 533 L HA 0.425 4.766 4.340 0.003 0.000 0.275 533 L C -0.840 175.490 176.870 -0.901 0.000 1.115 533 L CA -0.003 54.525 54.840 -0.520 0.000 0.820 533 L CB 0.154 41.995 42.059 -0.364 0.000 1.135 533 L HN 0.445 nan 8.230 nan 0.000 0.445 534 F N 0.802 120.569 119.950 -0.304 0.000 2.591 534 F HA 0.335 4.864 4.527 0.003 0.000 0.309 534 F C -0.179 175.491 175.800 -0.217 0.000 1.098 534 F CA -0.790 56.941 58.000 -0.449 0.000 0.937 534 F CB 1.930 40.440 39.000 -0.816 0.000 1.250 534 F HN 0.267 nan 8.300 nan 0.000 0.447 535 Q N 2.679 122.490 119.800 0.018 0.000 2.368 535 Q HA 0.512 4.854 4.340 0.003 0.000 0.256 535 Q C -0.574 175.600 176.000 0.291 0.000 0.980 535 Q CA -0.178 55.708 55.803 0.138 0.000 0.887 535 Q CB 0.870 29.689 28.738 0.135 0.000 1.221 535 Q HN 0.501 nan 8.270 nan 0.000 0.458 536 I N 5.817 126.558 120.570 0.285 0.000 2.775 536 I HA 0.025 4.196 4.170 0.003 0.000 0.290 536 I C -1.814 174.419 176.117 0.192 0.000 1.203 536 I CA -1.556 59.906 61.300 0.270 0.000 1.433 536 I CB 0.466 38.530 38.000 0.106 0.000 1.354 536 I HN 0.462 nan 8.210 nan 0.000 0.579 537 P HA 0.033 nan 4.420 nan 0.000 0.261 537 P C -1.995 175.355 177.300 0.083 0.000 1.203 537 P CA -0.769 62.405 63.100 0.123 0.000 0.767 537 P CB 0.185 31.938 31.700 0.087 0.000 0.785 538 P HA -0.269 nan 4.420 nan 0.000 0.218 538 P C 1.453 178.786 177.300 0.056 0.000 1.154 538 P CA 1.523 64.669 63.100 0.077 0.000 0.872 538 P CB -0.206 31.544 31.700 0.083 0.000 0.790 539 E N -0.159 120.070 120.200 0.048 0.000 2.265 539 E HA -0.157 4.195 4.350 0.003 0.000 0.196 539 E C 1.761 178.376 176.600 0.024 0.000 0.996 539 E CA 1.106 57.526 56.400 0.033 0.000 0.832 539 E CB -1.140 28.577 29.700 0.029 0.000 0.756 539 E HN 0.335 nan 8.360 nan 0.000 0.491 540 L N 0.937 122.174 121.223 0.024 0.000 2.446 540 L HA 0.094 4.436 4.340 0.003 0.000 0.219 540 L C 0.718 177.597 176.870 0.014 0.000 1.116 540 L CA 0.020 54.867 54.840 0.011 0.000 0.844 540 L CB 0.484 42.540 42.059 -0.005 0.000 0.970 540 L HN -0.105 nan 8.230 nan 0.000 0.457 541 V N 2.422 122.350 119.914 0.022 0.000 2.322 541 V HA 0.101 4.223 4.120 0.003 0.000 0.258 541 V C 0.113 176.230 176.094 0.038 0.000 1.074 541 V CA -0.478 61.835 62.300 0.022 0.000 0.909 541 V CB 0.971 32.807 31.823 0.021 0.000 1.090 541 V HN 0.050 nan 8.190 nan 0.000 0.486 542 L N 6.150 127.396 121.223 0.039 0.000 2.360 542 L HA 0.430 4.772 4.340 0.003 0.000 0.276 542 L C 0.179 177.074 176.870 0.043 0.000 1.121 542 L CA 0.604 55.460 54.840 0.026 0.000 0.845 542 L CB 0.259 42.327 42.059 0.015 0.000 1.143 542 L HN 0.663 nan 8.230 nan 0.000 0.452 543 E N 3.472 123.677 120.200 0.010 0.000 2.369 543 E HA 0.642 4.994 4.350 0.003 0.000 0.270 543 E C -1.496 175.046 176.600 -0.097 0.000 0.909 543 E CA -1.037 55.370 56.400 0.010 0.000 0.775 543 E CB 2.491 32.236 29.700 0.076 0.000 1.270 543 E HN 0.353 nan 8.360 nan 0.000 0.445 544 V N 2.524 122.352 119.914 -0.143 0.000 2.483 544 V HA 0.342 4.464 4.120 0.003 0.000 0.297 544 V C -2.371 173.681 176.094 -0.070 0.000 1.027 544 V CA -1.922 60.249 62.300 -0.215 0.000 0.855 544 V CB 1.625 33.097 31.823 -0.583 0.000 0.995 544 V HN 0.556 nan 8.190 nan 0.000 0.424 545 P HA 0.278 nan 4.420 nan 0.000 0.282 545 P C -0.726 176.611 177.300 0.061 0.000 1.262 545 P CA -0.172 62.929 63.100 0.003 0.000 0.773 545 P CB 1.044 32.748 31.700 0.006 0.000 0.879 546 I N 5.374 126.020 120.570 0.126 0.000 2.396 546 I HA 0.255 4.426 4.170 0.003 0.000 0.289 546 I C 1.305 177.598 176.117 0.294 0.000 1.056 546 I CA 0.022 61.456 61.300 0.223 0.000 1.365 546 I CB -0.142 38.061 38.000 0.338 0.000 1.407 546 I HN 0.463 nan 8.210 nan 0.000 0.509 547 R N 5.457 126.091 120.500 0.223 0.000 2.808 547 R HA 0.480 4.822 4.340 0.003 0.000 0.272 547 R C -1.203 175.111 176.300 0.023 0.000 0.995 547 R CA -0.726 55.516 56.100 0.236 0.000 0.917 547 R CB 2.116 32.534 30.300 0.197 0.000 1.217 547 R HN 0.562 nan 8.270 nan 0.000 0.471 548 H N 2.299 121.225 119.070 -0.239 0.000 2.463 548 H HA 0.326 4.884 4.556 0.003 0.000 0.332 548 H C -1.743 173.239 175.328 -0.576 0.000 1.127 548 H CA -2.031 53.679 56.048 -0.563 0.000 1.238 548 H CB 2.359 31.656 29.762 -0.774 0.000 1.478 548 H HN 0.385 nan 8.280 nan 0.000 0.499 549 P HA 0.027 nan 4.420 nan 0.000 0.245 549 P C 0.284 177.344 177.300 -0.400 0.000 1.212 549 P CA 0.564 63.034 63.100 -1.050 0.000 0.774 549 P CB 0.701 31.484 31.700 -1.529 0.000 0.999 550 K N -1.294 119.070 120.400 -0.060 0.000 2.658 550 K HA 0.214 4.536 4.320 0.003 0.000 0.202 550 K C 0.522 177.207 176.600 0.143 0.000 1.563 550 K CA 0.235 56.510 56.287 -0.020 0.000 1.129 550 K CB 0.343 32.787 32.500 -0.093 0.000 1.507 550 K HN 0.184 nan 8.250 nan 0.000 0.581 551 F N 3.630 123.408 119.950 -0.286 0.000 2.351 551 F HA 0.180 4.709 4.527 0.003 0.000 0.362 551 F C 1.342 176.839 175.800 -0.505 0.000 1.131 551 F CA -0.710 56.930 58.000 -0.600 0.000 1.187 551 F CB 0.809 39.018 39.000 -1.317 0.000 1.434 551 F HN -0.017 nan 8.300 nan 0.000 0.553 552 D N 4.507 124.900 120.400 -0.012 0.000 2.265 552 D HA -0.180 4.462 4.640 0.003 0.000 0.208 552 D C 1.773 178.117 176.300 0.074 0.000 0.977 552 D CA 1.152 55.180 54.000 0.047 0.000 0.871 552 D CB 0.130 40.994 40.800 0.108 0.000 0.925 552 D HN 0.729 nan 8.370 nan 0.000 0.485 553 W N -0.463 120.934 121.300 0.163 0.000 2.800 553 W HA -0.038 4.623 4.660 0.003 0.000 0.249 553 W C 1.557 178.153 176.519 0.128 0.000 1.294 553 W CA -0.491 56.916 57.345 0.104 0.000 1.402 553 W CB -1.485 27.995 29.460 0.034 0.000 1.126 553 W HN -0.147 nan 8.180 nan 0.000 0.652 554 F N 2.793 122.453 119.950 -0.485 0.000 2.134 554 F HA -0.159 4.370 4.527 0.003 0.000 0.299 554 F C 2.472 178.254 175.800 -0.029 0.000 1.097 554 F CA 2.393 60.185 58.000 -0.346 0.000 1.264 554 F CB -0.184 38.570 39.000 -0.409 0.000 1.001 554 F HN -0.273 nan 8.300 nan 0.000 0.479 555 K N 0.128 120.633 120.400 0.175 0.000 2.034 555 K HA -0.273 4.049 4.320 0.003 0.000 0.214 555 K C 1.502 178.152 176.600 0.083 0.000 1.051 555 K CA 2.249 58.623 56.287 0.144 0.000 0.931 555 K CB -0.622 31.950 32.500 0.122 0.000 0.715 555 K HN 0.257 nan 8.250 nan 0.000 0.446 556 D N 0.855 121.311 120.400 0.093 0.000 2.315 556 D HA -0.142 4.500 4.640 0.003 0.000 0.211 556 D C 1.478 177.804 176.300 0.043 0.000 0.977 556 D CA 0.737 54.786 54.000 0.082 0.000 0.894 556 D CB -0.113 40.757 40.800 0.117 0.000 0.910 556 D HN 0.152 nan 8.370 nan 0.000 0.490 557 L N -0.569 120.639 121.223 -0.025 0.000 2.362 557 L HA 0.019 4.361 4.340 0.003 0.000 0.219 557 L C 1.587 178.454 176.870 -0.005 0.000 1.134 557 L CA 0.589 55.380 54.840 -0.081 0.000 0.807 557 L CB -0.463 41.399 42.059 -0.329 0.000 0.927 557 L HN 0.222 nan 8.230 nan 0.000 0.447 558 G N 0.774 109.594 108.800 0.033 0.000 2.221 558 G HA2 -0.283 3.678 3.960 0.003 0.000 0.265 558 G HA3 -0.283 3.678 3.960 0.003 0.000 0.265 558 G C 0.066 175.045 174.900 0.132 0.000 1.041 558 G CA -0.108 45.052 45.100 0.100 0.000 0.807 558 G HN 0.242 nan 8.290 nan 0.000 0.502 559 L N -0.146 121.094 121.223 0.027 0.000 2.350 559 L HA 0.720 5.061 4.340 0.003 0.000 0.275 559 L C 0.554 177.345 176.870 -0.131 0.000 1.099 559 L CA -0.457 54.346 54.840 -0.060 0.000 0.808 559 L CB 1.605 43.606 42.059 -0.097 0.000 1.149 559 L HN 0.252 nan 8.230 nan 0.000 0.442 560 K N 3.290 123.443 120.400 -0.412 0.000 2.568 560 K HA 0.368 4.689 4.320 0.003 0.000 0.273 560 K C -2.359 174.218 176.600 -0.037 0.000 0.951 560 K CA -0.634 55.503 56.287 -0.250 0.000 0.854 560 K CB 2.858 35.124 32.500 -0.390 0.000 1.424 560 K HN 0.651 nan 8.250 nan 0.000 0.427 561 W N 4.084 125.353 121.300 -0.051 0.000 3.075 561 W HA 0.334 4.996 4.660 0.003 0.000 0.334 561 W C -1.240 175.323 176.519 0.074 0.000 1.243 561 W CA -0.739 56.633 57.345 0.046 0.000 1.170 561 W CB 1.372 30.764 29.460 -0.113 0.000 1.452 561 W HN 0.584 nan 8.180 nan 0.000 0.572 562 Y N 0.291 120.499 120.300 -0.153 0.000 2.301 562 Y HA 0.572 5.124 4.550 0.003 0.000 0.325 562 Y C 0.944 177.033 175.900 0.314 0.000 1.203 562 Y CA -0.139 57.942 58.100 -0.031 0.000 1.255 562 Y CB 0.460 38.773 38.460 -0.246 0.000 1.232 562 Y HN 0.434 nan 8.280 nan 0.000 0.501 563 G N 1.812 110.824 108.800 0.353 0.000 2.623 563 G HA2 0.021 3.982 3.960 0.003 0.000 0.214 563 G HA3 0.021 3.982 3.960 0.003 0.000 0.214 563 G C -0.348 174.866 174.900 0.524 0.000 1.138 563 G CA 0.003 45.383 45.100 0.468 0.000 0.794 563 G HN 0.549 nan 8.290 nan 0.000 0.535 564 L N 2.512 123.996 121.223 0.435 0.000 2.277 564 L HA 0.484 4.826 4.340 0.003 0.000 0.284 564 L C -2.332 174.655 176.870 0.196 0.000 1.028 564 L CA -2.531 52.462 54.840 0.256 0.000 0.835 564 L CB 1.818 43.967 42.059 0.149 0.000 1.215 564 L HN -0.180 nan 8.230 nan 0.000 0.425 565 P HA 0.382 nan 4.420 nan 0.000 0.293 565 P C -1.488 175.707 177.300 -0.176 0.000 1.300 565 P CA -0.407 62.546 63.100 -0.245 0.000 0.792 565 P CB 1.617 32.765 31.700 -0.919 0.000 0.925 566 A N 4.161 126.873 122.820 -0.179 0.000 2.499 566 A HA 0.417 4.739 4.320 0.003 0.000 0.280 566 A C -0.464 176.883 177.584 -0.395 0.000 1.135 566 A CA -0.625 51.246 52.037 -0.276 0.000 0.744 566 A CB 0.870 19.721 19.000 -0.248 0.000 1.213 566 A HN 0.286 nan 8.150 nan 0.000 0.434 567 V N 2.922 122.439 119.914 -0.662 0.000 2.508 567 V HA 0.305 4.427 4.120 0.003 0.000 0.281 567 V C 1.211 176.886 176.094 -0.699 0.000 1.041 567 V CA 1.059 62.907 62.300 -0.753 0.000 1.016 567 V CB 1.013 32.155 31.823 -1.134 0.000 0.984 567 V HN 1.124 nan 8.190 nan 0.000 0.478 568 S N 1.751 117.223 115.700 -0.379 0.000 2.780 568 S HA 0.054 4.526 4.470 0.003 0.000 0.248 568 S C 0.776 175.309 174.600 -0.112 0.000 1.036 568 S CA 0.068 58.136 58.200 -0.221 0.000 1.061 568 S CB -0.412 62.692 63.200 -0.160 0.000 1.037 568 S HN 0.903 nan 8.310 nan 0.000 0.584 569 N N 0.347 118.976 118.700 -0.119 0.000 2.205 569 N HA 0.298 5.040 4.740 0.003 0.000 0.201 569 N C 0.330 175.845 175.510 0.008 0.000 1.128 569 N CA -0.478 52.537 53.050 -0.057 0.000 0.867 569 N CB 0.098 38.538 38.487 -0.078 0.000 0.996 569 N HN 0.275 nan 8.380 nan 0.000 0.503 570 M N 1.134 120.758 119.600 0.039 0.000 2.371 570 M HA 0.346 4.828 4.480 0.003 0.000 0.301 570 M C -0.604 175.809 176.300 0.189 0.000 1.173 570 M CA -0.737 54.645 55.300 0.136 0.000 1.020 570 M CB 1.961 34.677 32.600 0.193 0.000 1.490 570 M HN 0.095 nan 8.290 nan 0.000 0.485 571 L N 2.106 123.446 121.223 0.195 0.000 2.341 571 L HA 0.535 4.877 4.340 0.003 0.000 0.278 571 L C -1.540 175.453 176.870 0.204 0.000 1.005 571 L CA -0.994 53.955 54.840 0.181 0.000 0.818 571 L CB 1.483 43.598 42.059 0.093 0.000 1.259 571 L HN 0.539 nan 8.230 nan 0.000 0.418 572 L N 4.780 126.128 121.223 0.208 0.000 2.275 572 L HA 0.460 4.802 4.340 0.003 0.000 0.288 572 L C -0.554 176.366 176.870 0.083 0.000 1.046 572 L CA 0.293 55.151 54.840 0.030 0.000 0.805 572 L CB 1.367 43.425 42.059 -0.003 0.000 1.193 572 L HN 0.687 nan 8.230 nan 0.000 0.426 573 E N 5.641 125.804 120.200 -0.062 0.000 2.165 573 E HA 0.553 4.905 4.350 0.003 0.000 0.266 573 E C -1.504 175.030 176.600 -0.109 0.000 0.889 573 E CA -0.469 55.915 56.400 -0.026 0.000 0.756 573 E CB 1.091 30.781 29.700 -0.017 0.000 1.131 573 E HN 0.691 nan 8.360 nan 0.000 0.411 574 I N 3.123 123.637 120.570 -0.094 0.000 2.534 574 I HA 0.319 4.491 4.170 0.003 0.000 0.288 574 I C 0.599 176.509 176.117 -0.345 0.000 1.077 574 I CA -0.772 60.316 61.300 -0.353 0.000 1.051 574 I CB 2.112 39.873 38.000 -0.398 0.000 1.234 574 I HN 0.845 nan 8.210 nan 0.000 0.425 575 G N 4.208 112.758 108.800 -0.415 0.000 2.390 575 G HA2 -0.106 3.856 3.960 0.003 0.000 0.299 575 G HA3 -0.106 3.856 3.960 0.003 0.000 0.299 575 G C 1.056 176.044 174.900 0.146 0.000 1.002 575 G CA 0.839 45.947 45.100 0.013 0.000 0.979 575 G HN 1.599 nan 8.290 nan 0.000 0.513 576 G N -1.931 106.903 108.800 0.056 0.000 2.212 576 G HA2 -0.283 3.678 3.960 0.003 0.000 0.266 576 G HA3 -0.283 3.678 3.960 0.003 0.000 0.266 576 G C 0.571 175.471 174.900 0.000 0.000 0.978 576 G CA 0.712 45.854 45.100 0.069 0.000 0.632 576 G HN 1.363 nan 8.290 nan 0.000 0.537 577 L N 0.633 121.807 121.223 -0.082 0.000 2.350 577 L HA 0.553 4.894 4.340 0.003 0.000 0.275 577 L C 0.295 176.982 176.870 -0.306 0.000 1.099 577 L CA -0.395 54.280 54.840 -0.274 0.000 0.808 577 L CB 1.037 42.822 42.059 -0.456 0.000 1.149 577 L HN 0.184 nan 8.230 nan 0.000 0.442 578 E N 2.925 122.885 120.200 -0.400 0.000 2.155 578 E HA 0.339 4.691 4.350 0.003 0.000 0.264 578 E C -1.444 174.928 176.600 -0.380 0.000 0.886 578 E CA -0.368 55.876 56.400 -0.260 0.000 0.752 578 E CB 1.408 31.033 29.700 -0.125 0.000 1.133 578 E HN 0.286 nan 8.360 nan 0.000 0.414 579 F N 2.040 121.977 119.950 -0.021 0.000 2.309 579 F HA 0.094 4.623 4.527 0.003 0.000 0.366 579 F C 1.528 177.368 175.800 0.068 0.000 1.104 579 F CA -0.537 57.472 58.000 0.015 0.000 1.179 579 F CB 0.913 39.904 39.000 -0.016 0.000 1.437 579 F HN 0.413 nan 8.300 nan 0.000 0.528 580 S N 1.049 116.859 115.700 0.185 0.000 2.507 580 S HA 0.184 4.656 4.470 0.003 0.000 0.235 580 S C 0.813 175.533 174.600 0.201 0.000 0.988 580 S CA 0.324 58.620 58.200 0.159 0.000 0.944 580 S CB -0.028 63.239 63.200 0.111 0.000 0.762 580 S HN 0.492 nan 8.310 nan 0.000 0.526 581 A N 0.873 123.862 122.820 0.281 0.000 2.522 581 A HA 0.577 4.899 4.320 0.003 0.000 0.285 581 A C -0.148 177.669 177.584 0.388 0.000 1.198 581 A CA -0.625 51.607 52.037 0.324 0.000 0.742 581 A CB 0.206 19.413 19.000 0.345 0.000 1.176 581 A HN 0.979 nan 8.150 nan 0.000 0.444 582 C N 0.694 120.169 119.300 0.292 0.000 3.327 582 C HA 0.471 4.933 4.460 0.003 0.000 0.192 582 C C -2.693 172.432 174.990 0.224 0.000 1.603 582 C CA -1.883 57.277 59.018 0.236 0.000 1.222 582 C CB -0.264 27.636 27.740 0.267 0.000 1.981 582 C HN 0.564 nan 8.230 nan 0.000 0.563 583 P HA 0.201 nan 4.420 nan 0.000 0.262 583 P C -0.566 176.772 177.300 0.064 0.000 1.182 583 P CA 1.143 64.215 63.100 -0.047 0.000 0.761 583 P CB 0.283 31.925 31.700 -0.096 0.000 0.795 584 F N 0.329 120.235 119.950 -0.073 0.000 2.588 584 F HA 0.780 5.309 4.527 0.003 0.000 0.314 584 F C -0.582 175.143 175.800 -0.125 0.000 1.069 584 F CA -1.274 56.690 58.000 -0.059 0.000 0.931 584 F CB 1.664 40.518 39.000 -0.242 0.000 1.260 584 F HN 0.398 nan 8.300 nan 0.000 0.465 585 S N 0.477 116.297 115.700 0.201 0.000 2.579 585 S HA 0.968 5.440 4.470 0.003 0.000 0.272 585 S C -0.739 173.829 174.600 -0.054 0.000 1.141 585 S CA -0.149 58.085 58.200 0.055 0.000 0.843 585 S CB 1.547 64.837 63.200 0.149 0.000 1.122 585 S HN 1.545 nan 8.310 nan 0.000 0.468 586 G N -0.079 108.645 108.800 -0.127 0.000 3.433 586 G HA2 0.698 4.660 3.960 0.003 0.000 0.173 586 G HA3 0.698 4.660 3.960 0.003 0.000 0.173 586 G C -1.592 173.323 174.900 0.024 0.000 1.196 586 G CA -0.142 44.814 45.100 -0.239 0.000 1.062 586 G HN 1.218 nan 8.290 nan 0.000 0.699 587 W N -1.477 119.801 121.300 -0.036 0.000 3.075 587 W HA 0.819 5.481 4.660 0.003 0.000 0.334 587 W C -1.756 174.739 176.519 -0.039 0.000 1.243 587 W CA -2.051 55.285 57.345 -0.015 0.000 1.170 587 W CB 0.453 29.950 29.460 0.061 0.000 1.452 587 W HN 0.395 nan 8.180 nan 0.000 0.572 588 Y N 2.460 122.939 120.300 0.299 0.000 2.326 588 Y HA 0.355 4.907 4.550 0.003 0.000 0.333 588 Y C 0.747 176.692 175.900 0.074 0.000 1.240 588 Y CA -0.808 57.344 58.100 0.087 0.000 1.365 588 Y CB 1.223 39.634 38.460 -0.081 0.000 1.289 588 Y HN 0.434 nan 8.280 nan 0.000 0.548 589 M N 1.927 121.663 119.600 0.227 0.000 2.268 589 M HA 0.361 4.842 4.480 0.003 0.000 0.344 589 M C 1.153 177.423 176.300 -0.050 0.000 1.106 589 M CA -0.124 55.233 55.300 0.095 0.000 1.010 589 M CB 1.356 33.993 32.600 0.062 0.000 1.649 589 M HN 0.865 nan 8.290 nan 0.000 0.443 590 G N 1.550 110.282 108.800 -0.112 0.000 2.547 590 G HA2 -0.322 3.640 3.960 0.003 0.000 0.221 590 G HA3 -0.322 3.640 3.960 0.003 0.000 0.221 590 G C 1.132 175.854 174.900 -0.297 0.000 1.140 590 G CA 1.881 46.835 45.100 -0.244 0.000 0.760 590 G HN 0.879 nan 8.290 nan 0.000 0.583 591 T N -0.930 113.485 114.554 -0.232 0.000 2.881 591 T HA -0.022 4.330 4.350 0.003 0.000 0.270 591 T C 1.931 176.448 174.700 -0.305 0.000 1.068 591 T CA 1.564 63.492 62.100 -0.287 0.000 1.131 591 T CB -0.269 68.409 68.868 -0.316 0.000 0.871 591 T HN 0.528 nan 8.240 nan 0.000 0.479 592 E N 0.843 120.877 120.200 -0.277 0.000 2.118 592 E HA -0.060 4.291 4.350 0.003 0.000 0.195 592 E C 1.994 178.288 176.600 -0.509 0.000 0.992 592 E CA 1.370 57.613 56.400 -0.262 0.000 0.804 592 E CB -0.280 29.398 29.700 -0.036 0.000 0.741 592 E HN 0.629 nan 8.360 nan 0.000 0.458 593 I N -0.213 119.882 120.570 -0.791 0.000 2.499 593 I HA -0.007 4.164 4.170 0.003 0.000 0.243 593 I C 2.588 178.126 176.117 -0.966 0.000 1.085 593 I CA 0.733 61.285 61.300 -1.247 0.000 1.422 593 I CB -0.515 36.563 38.000 -1.536 0.000 1.165 593 I HN 0.068 nan 8.210 nan 0.000 0.440 594 G N 0.821 109.268 108.800 -0.588 0.000 2.422 594 G HA2 -0.137 3.825 3.960 0.003 0.000 0.218 594 G HA3 -0.137 3.825 3.960 0.003 0.000 0.218 594 G C 1.598 176.416 174.900 -0.137 0.000 1.146 594 G CA 1.124 46.082 45.100 -0.238 0.000 0.769 594 G HN 0.220 nan 8.290 nan 0.000 0.547 595 V N 0.096 119.883 119.914 -0.213 0.000 2.403 595 V HA 0.078 4.200 4.120 0.003 0.000 0.239 595 V C 2.801 178.813 176.094 -0.136 0.000 1.041 595 V CA 0.981 63.188 62.300 -0.154 0.000 1.051 595 V CB -0.255 31.449 31.823 -0.197 0.000 0.704 595 V HN 0.120 nan 8.190 nan 0.000 0.472 596 R N 0.562 120.947 120.500 -0.192 0.000 2.052 596 R HA -0.014 4.328 4.340 0.003 0.000 0.226 596 R C 1.976 178.208 176.300 -0.113 0.000 1.145 596 R CA 1.406 57.418 56.100 -0.146 0.000 0.952 596 R CB -1.084 29.119 30.300 -0.161 0.000 0.847 596 R HN 0.465 nan 8.270 nan 0.000 0.431 597 D N 0.136 120.379 120.400 -0.261 0.000 2.117 597 D HA -0.151 4.491 4.640 0.003 0.000 0.197 597 D C 1.985 178.289 176.300 0.007 0.000 0.987 597 D CA 1.312 55.155 54.000 -0.262 0.000 0.829 597 D CB -0.126 40.108 40.800 -0.943 0.000 0.961 597 D HN 0.370 nan 8.370 nan 0.000 0.460 598 Y N -0.500 119.711 120.300 -0.150 0.000 2.389 598 Y HA -0.000 4.551 4.550 0.003 0.000 0.292 598 Y C 2.332 178.276 175.900 0.073 0.000 1.117 598 Y CA 0.106 58.201 58.100 -0.009 0.000 1.195 598 Y CB 0.420 38.835 38.460 -0.076 0.000 1.076 598 Y HN -0.001 nan 8.280 nan 0.000 0.548 599 C N -0.597 118.808 119.300 0.175 0.000 2.926 599 C HA 0.154 4.616 4.460 0.003 0.000 0.272 599 C C 0.231 175.262 174.990 0.068 0.000 1.249 599 C CA -0.695 58.390 59.018 0.111 0.000 1.691 599 C CB -0.900 26.875 27.740 0.058 0.000 1.983 599 C HN 0.239 nan 8.230 nan 0.000 0.615 600 D N 1.550 121.986 120.400 0.060 0.000 2.455 600 D HA 0.026 4.668 4.640 0.003 0.000 0.241 600 D C 0.921 177.258 176.300 0.061 0.000 1.138 600 D CA 0.536 54.558 54.000 0.036 0.000 0.877 600 D CB 0.457 41.275 40.800 0.031 0.000 1.187 600 D HN 0.152 nan 8.370 nan 0.000 0.451 601 N N 0.114 118.838 118.700 0.040 0.000 2.149 601 N HA -0.125 4.617 4.740 0.003 0.000 0.188 601 N C 0.834 176.373 175.510 0.047 0.000 1.019 601 N CA 0.941 54.019 53.050 0.046 0.000 0.857 601 N CB 0.189 38.695 38.487 0.032 0.000 0.997 601 N HN 0.138 nan 8.380 nan 0.000 0.426 602 S N -0.018 115.706 115.700 0.041 0.000 2.660 602 S HA 0.239 4.711 4.470 0.003 0.000 0.227 602 S C 0.567 175.193 174.600 0.044 0.000 0.948 602 S CA -0.106 58.116 58.200 0.036 0.000 0.948 602 S CB 0.379 63.597 63.200 0.030 0.000 0.779 602 S HN 0.159 nan 8.310 nan 0.000 0.487 603 R N -0.361 120.182 120.500 0.071 0.000 3.322 603 R HA 0.381 4.723 4.340 0.003 0.000 0.189 603 R C 0.687 177.046 176.300 0.099 0.000 1.510 603 R CA -0.648 55.517 56.100 0.110 0.000 0.827 603 R CB -0.958 29.459 30.300 0.194 0.000 1.856 603 R HN 0.138 nan 8.270 nan 0.000 0.497 604 Y N 1.643 122.061 120.300 0.195 0.000 2.403 604 Y HA -0.152 4.400 4.550 0.003 0.000 0.291 604 Y C 0.747 176.726 175.900 0.131 0.000 1.143 604 Y CA 1.347 59.565 58.100 0.195 0.000 1.257 604 Y CB -0.335 38.318 38.460 0.321 0.000 0.984 604 Y HN 0.513 nan 8.280 nan 0.000 0.550 605 N N 0.673 119.519 118.700 0.244 0.000 2.669 605 N HA -0.234 4.508 4.740 0.003 0.000 0.266 605 N C 0.266 175.874 175.510 0.163 0.000 1.024 605 N CA 0.809 53.957 53.050 0.163 0.000 0.766 605 N CB -1.302 37.251 38.487 0.110 0.000 0.898 605 N HN 0.672 nan 8.380 nan 0.000 0.548 606 I N -2.414 118.261 120.570 0.176 0.000 3.812 606 I HA 0.115 4.286 4.170 0.003 0.000 0.320 606 I C 1.402 177.607 176.117 0.148 0.000 1.276 606 I CA -0.398 60.983 61.300 0.134 0.000 1.164 606 I CB -0.093 37.947 38.000 0.067 0.000 1.009 606 I HN 0.204 nan 8.210 nan 0.000 0.431 607 L N 0.989 122.315 121.223 0.172 0.000 2.042 607 L HA -0.173 4.168 4.340 0.003 0.000 0.210 607 L C 2.615 179.696 176.870 0.351 0.000 1.076 607 L CA 1.739 56.718 54.840 0.230 0.000 0.749 607 L CB -0.556 41.599 42.059 0.159 0.000 0.893 607 L HN 0.390 nan 8.230 nan 0.000 0.432 608 E N -0.073 120.314 120.200 0.312 0.000 2.012 608 E HA -0.311 4.040 4.350 0.003 0.000 0.197 608 E C 2.009 178.668 176.600 0.098 0.000 1.007 608 E CA 1.610 58.138 56.400 0.213 0.000 0.816 608 E CB -0.176 29.592 29.700 0.113 0.000 0.762 608 E HN 0.437 nan 8.360 nan 0.000 0.451 609 E N 0.600 120.844 120.200 0.072 0.000 2.086 609 E HA -0.259 4.093 4.350 0.003 0.000 0.205 609 E C 2.150 178.774 176.600 0.039 0.000 1.027 609 E CA 2.072 58.488 56.400 0.028 0.000 0.830 609 E CB -0.006 29.712 29.700 0.029 0.000 0.751 609 E HN 0.044 nan 8.360 nan 0.000 0.456 610 V N 1.059 121.042 119.914 0.115 0.000 2.287 610 V HA -0.302 3.820 4.120 0.003 0.000 0.248 610 V C 2.490 178.696 176.094 0.186 0.000 1.053 610 V CA 1.968 64.394 62.300 0.211 0.000 1.027 610 V CB -0.998 30.998 31.823 0.288 0.000 0.646 610 V HN 0.514 nan 8.190 nan 0.000 0.447 611 A N -0.204 122.737 122.820 0.201 0.000 1.940 611 A HA -0.257 4.065 4.320 0.003 0.000 0.219 611 A C 2.289 179.851 177.584 -0.037 0.000 1.176 611 A CA 2.105 54.247 52.037 0.175 0.000 0.631 611 A CB -0.435 18.761 19.000 0.327 0.000 0.814 611 A HN 0.589 nan 8.150 nan 0.000 0.446 612 K N -0.398 119.943 120.400 -0.099 0.000 2.002 612 K HA -0.112 4.210 4.320 0.003 0.000 0.209 612 K C 1.947 178.393 176.600 -0.257 0.000 1.048 612 K CA 1.317 57.497 56.287 -0.179 0.000 0.930 612 K CB -0.196 32.212 32.500 -0.153 0.000 0.714 612 K HN 0.159 nan 8.250 nan 0.000 0.438 613 K N 0.723 120.927 120.400 -0.326 0.000 2.211 613 K HA -0.076 4.246 4.320 0.003 0.000 0.204 613 K C 1.828 177.895 176.600 -0.888 0.000 1.047 613 K CA 1.307 57.186 56.287 -0.680 0.000 0.935 613 K CB -0.110 31.855 32.500 -0.890 0.000 0.728 613 K HN 0.286 nan 8.250 nan 0.000 0.452 614 M N 0.529 119.832 119.600 -0.495 0.000 2.618 614 M HA -0.048 4.434 4.480 0.003 0.000 0.240 614 M C -0.682 175.474 176.300 -0.240 0.000 1.123 614 M CA 0.319 55.431 55.300 -0.313 0.000 1.060 614 M CB 0.013 32.619 32.600 0.010 0.000 1.535 614 M HN -0.012 nan 8.290 nan 0.000 0.507 615 D N 1.460 121.707 120.400 -0.255 0.000 2.723 615 D HA -0.152 4.490 4.640 0.003 0.000 0.236 615 D C -0.546 175.676 176.300 -0.130 0.000 1.138 615 D CA 0.722 54.605 54.000 -0.195 0.000 0.676 615 D CB -1.553 39.132 40.800 -0.193 0.000 1.069 615 D HN 0.347 nan 8.370 nan 0.000 0.430 616 L N -0.017 121.143 121.223 -0.104 0.000 2.439 616 L HA 0.222 4.564 4.340 0.003 0.000 0.261 616 L C 1.149 177.948 176.870 -0.119 0.000 1.153 616 L CA -0.392 54.420 54.840 -0.047 0.000 0.808 616 L CB 0.454 42.559 42.059 0.076 0.000 1.126 616 L HN -0.134 nan 8.230 nan 0.000 0.460 617 D N 1.917 122.281 120.400 -0.060 0.000 2.508 617 D HA 0.144 4.786 4.640 0.003 0.000 0.224 617 D C 0.473 176.660 176.300 -0.189 0.000 1.171 617 D CA 0.105 54.050 54.000 -0.093 0.000 1.006 617 D CB 0.322 41.115 40.800 -0.012 0.000 1.073 617 D HN 0.311 nan 8.370 nan 0.000 0.513 618 M N 1.947 121.263 119.600 -0.474 0.000 2.608 618 M HA 0.164 4.645 4.480 0.003 0.000 0.224 618 M C 1.371 177.429 176.300 -0.404 0.000 1.204 618 M CA 0.039 54.767 55.300 -0.954 0.000 0.984 618 M CB 0.289 32.072 32.600 -1.362 0.000 1.691 618 M HN 0.131 nan 8.290 nan 0.000 0.469 619 R N 0.389 120.786 120.500 -0.172 0.000 2.246 619 R HA 0.157 4.498 4.340 0.003 0.000 0.199 619 R C 0.328 176.643 176.300 0.024 0.000 0.984 619 R CA 0.608 56.668 56.100 -0.067 0.000 1.015 619 R CB 0.314 30.582 30.300 -0.053 0.000 0.930 619 R HN 0.148 nan 8.270 nan 0.000 0.475 620 K N -0.492 119.965 120.400 0.095 0.000 2.525 620 K HA 0.079 4.401 4.320 0.003 0.000 0.254 620 K C 0.495 177.252 176.600 0.262 0.000 0.934 620 K CA -0.250 56.124 56.287 0.145 0.000 0.802 620 K CB 1.653 34.208 32.500 0.091 0.000 1.295 620 K HN -0.079 nan 8.250 nan 0.000 0.433 621 T N -1.413 113.272 114.554 0.218 0.000 2.962 621 T HA -0.091 4.261 4.350 0.003 0.000 0.270 621 T C 1.289 176.047 174.700 0.095 0.000 1.088 621 T CA 1.455 63.653 62.100 0.164 0.000 1.127 621 T CB -0.112 68.795 68.868 0.066 0.000 0.883 621 T HN 0.398 nan 8.240 nan 0.000 0.493 622 S N 2.170 117.927 115.700 0.095 0.000 2.500 622 S HA -0.071 4.400 4.470 0.003 0.000 0.239 622 S C 2.280 176.929 174.600 0.081 0.000 0.989 622 S CA 1.034 59.273 58.200 0.066 0.000 0.951 622 S CB -0.524 62.710 63.200 0.056 0.000 0.759 622 S HN 0.889 nan 8.310 nan 0.000 0.523 623 S N 1.508 117.292 115.700 0.139 0.000 2.522 623 S HA 0.159 4.631 4.470 0.003 0.000 0.227 623 S C 0.861 175.545 174.600 0.140 0.000 0.986 623 S CA 0.016 58.307 58.200 0.152 0.000 0.929 623 S CB -0.738 62.588 63.200 0.210 0.000 0.769 623 S HN 0.466 nan 8.310 nan 0.000 0.529 624 L N 0.927 122.201 121.223 0.085 0.000 3.717 624 L HA -0.165 4.177 4.340 0.003 0.000 0.414 624 L C 1.542 178.422 176.870 0.017 0.000 1.228 624 L CA 0.659 55.490 54.840 -0.015 0.000 0.918 624 L CB -2.389 39.672 42.059 0.004 0.000 1.865 624 L HN 0.746 nan 8.230 nan 0.000 0.922 625 W N -0.195 121.123 121.300 0.030 0.000 2.402 625 W HA -0.088 4.573 4.660 0.003 0.000 0.286 625 W C 1.676 178.224 176.519 0.048 0.000 1.221 625 W CA 1.109 58.477 57.345 0.037 0.000 1.257 625 W CB -0.607 28.867 29.460 0.024 0.000 1.120 625 W HN 0.282 nan 8.180 nan 0.000 0.551 626 K N 1.079 121.006 120.400 -0.788 0.000 2.057 626 K HA -0.138 4.184 4.320 0.003 0.000 0.206 626 K C 1.504 177.957 176.600 -0.244 0.000 1.050 626 K CA 2.214 58.075 56.287 -0.710 0.000 0.935 626 K CB -0.313 31.625 32.500 -0.936 0.000 0.715 626 K HN 0.028 nan 8.250 nan 0.000 0.439 627 D N 0.690 120.976 120.400 -0.191 0.000 2.117 627 D HA -0.160 4.481 4.640 0.003 0.000 0.197 627 D C 1.987 178.290 176.300 0.005 0.000 0.987 627 D CA 1.017 54.969 54.000 -0.080 0.000 0.829 627 D CB 0.022 40.783 40.800 -0.065 0.000 0.961 627 D HN 0.162 nan 8.370 nan 0.000 0.460 628 Q N -0.144 119.686 119.800 0.050 0.000 2.079 628 Q HA -0.086 4.256 4.340 0.003 0.000 0.200 628 Q C 2.103 178.206 176.000 0.172 0.000 0.974 628 Q CA 1.385 57.261 55.803 0.120 0.000 0.840 628 Q CB -0.077 28.754 28.738 0.154 0.000 0.898 628 Q HN 0.306 nan 8.270 nan 0.000 0.430 629 A N 0.213 123.149 122.820 0.193 0.000 1.969 629 A HA -0.144 4.178 4.320 0.003 0.000 0.218 629 A C 1.925 179.628 177.584 0.198 0.000 1.169 629 A CA 0.914 53.105 52.037 0.255 0.000 0.635 629 A CB -0.543 18.634 19.000 0.295 0.000 0.810 629 A HN 0.436 nan 8.150 nan 0.000 0.445 630 L N -0.138 121.149 121.223 0.106 0.000 2.046 630 L HA -0.107 4.235 4.340 0.003 0.000 0.208 630 L C 2.341 179.246 176.870 0.058 0.000 1.077 630 L CA 1.769 56.645 54.840 0.061 0.000 0.747 630 L CB -0.355 41.697 42.059 -0.012 0.000 0.896 630 L HN 0.150 nan 8.230 nan 0.000 0.432 631 V N -0.337 119.616 119.914 0.066 0.000 2.358 631 V HA -0.201 3.921 4.120 0.003 0.000 0.246 631 V C 2.610 178.743 176.094 0.065 0.000 1.047 631 V CA 1.642 63.977 62.300 0.058 0.000 1.035 631 V CB -0.662 31.203 31.823 0.070 0.000 0.658 631 V HN 0.444 nan 8.190 nan 0.000 0.452 632 E N 0.088 120.368 120.200 0.134 0.000 2.077 632 E HA -0.144 4.208 4.350 0.003 0.000 0.193 632 E C 2.157 178.786 176.600 0.049 0.000 0.989 632 E CA 1.263 57.754 56.400 0.151 0.000 0.800 632 E CB -0.322 29.578 29.700 0.332 0.000 0.746 632 E HN 0.568 nan 8.360 nan 0.000 0.452 633 I N 1.218 121.874 120.570 0.144 0.000 2.286 633 I HA -0.288 3.884 4.170 0.003 0.000 0.248 633 I C 1.581 177.706 176.117 0.014 0.000 1.115 633 I CA 1.165 62.559 61.300 0.157 0.000 1.392 633 I CB -0.293 37.869 38.000 0.270 0.000 1.065 633 I HN 0.054 nan 8.210 nan 0.000 0.418 634 N N 0.507 119.200 118.700 -0.013 0.000 2.409 634 N HA 0.019 4.761 4.740 0.003 0.000 0.179 634 N C 1.791 177.243 175.510 -0.097 0.000 1.032 634 N CA 0.714 53.725 53.050 -0.065 0.000 0.898 634 N CB 0.057 38.504 38.487 -0.066 0.000 0.971 634 N HN 0.296 nan 8.380 nan 0.000 0.441 635 I N 0.167 120.652 120.570 -0.142 0.000 2.406 635 I HA -0.133 4.039 4.170 0.003 0.000 0.249 635 I C 2.201 178.124 176.117 -0.322 0.000 1.122 635 I CA 0.462 61.626 61.300 -0.227 0.000 1.431 635 I CB -0.168 37.643 38.000 -0.315 0.000 1.087 635 I HN 0.150 nan 8.210 nan 0.000 0.424 636 A N 0.505 123.068 122.820 -0.429 0.000 1.877 636 A HA -0.145 4.177 4.320 0.003 0.000 0.216 636 A C 2.423 179.927 177.584 -0.134 0.000 1.186 636 A CA 1.571 53.330 52.037 -0.464 0.000 0.620 636 A CB -0.925 17.524 19.000 -0.918 0.000 0.822 636 A HN 0.206 nan 8.150 nan 0.000 0.443 637 V N 0.208 120.073 119.914 -0.082 0.000 2.255 637 V HA -0.282 3.839 4.120 0.003 0.000 0.247 637 V C 2.616 178.703 176.094 -0.012 0.000 1.051 637 V CA 2.126 64.419 62.300 -0.011 0.000 1.018 637 V CB -0.787 30.953 31.823 -0.140 0.000 0.641 637 V HN 0.575 nan 8.190 nan 0.000 0.445 638 L N -1.312 119.867 121.223 -0.073 0.000 2.017 638 L HA -0.230 4.111 4.340 0.003 0.000 0.208 638 L C 2.520 179.399 176.870 0.016 0.000 1.073 638 L CA 2.249 57.060 54.840 -0.048 0.000 0.745 638 L CB -0.806 41.225 42.059 -0.046 0.000 0.894 638 L HN 0.437 nan 8.230 nan 0.000 0.432 639 Y N 0.619 120.851 120.300 -0.114 0.000 2.165 639 Y HA -0.297 4.254 4.550 0.003 0.000 0.286 639 Y C 2.737 178.609 175.900 -0.047 0.000 1.155 639 Y CA 1.822 59.850 58.100 -0.119 0.000 1.164 639 Y CB -0.273 38.045 38.460 -0.236 0.000 0.978 639 Y HN 0.077 nan 8.280 nan 0.000 0.513 640 S N 0.191 115.840 115.700 -0.084 0.000 2.343 640 S HA -0.164 4.308 4.470 0.003 0.000 0.219 640 S C 1.756 176.324 174.600 -0.054 0.000 1.033 640 S CA 1.519 59.661 58.200 -0.096 0.000 1.014 640 S CB -0.816 62.438 63.200 0.091 0.000 0.915 640 S HN 0.451 nan 8.310 nan 0.000 0.435 641 F N 2.141 122.016 119.950 -0.125 0.000 2.126 641 F HA -0.154 4.375 4.527 0.003 0.000 0.299 641 F C 2.677 178.400 175.800 -0.128 0.000 1.096 641 F CA 1.245 59.192 58.000 -0.088 0.000 1.255 641 F CB -0.756 38.217 39.000 -0.044 0.000 0.997 641 F HN 0.260 nan 8.300 nan 0.000 0.479 642 Q N -0.890 118.929 119.800 0.032 0.000 2.124 642 Q HA -0.154 4.187 4.340 0.003 0.000 0.202 642 Q C 2.395 178.297 176.000 -0.163 0.000 0.977 642 Q CA 1.675 57.437 55.803 -0.069 0.000 0.850 642 Q CB -0.408 28.280 28.738 -0.083 0.000 0.901 642 Q HN 0.282 nan 8.270 nan 0.000 0.429 643 S N 1.132 116.650 115.700 -0.302 0.000 2.356 643 S HA -0.124 4.347 4.470 0.003 0.000 0.223 643 S C 1.163 175.645 174.600 -0.198 0.000 1.032 643 S CA 1.315 59.314 58.200 -0.336 0.000 1.005 643 S CB -0.155 62.715 63.200 -0.550 0.000 0.867 643 S HN 0.333 nan 8.310 nan 0.000 0.449 644 D N 0.781 121.074 120.400 -0.179 0.000 2.363 644 D HA 0.077 4.719 4.640 0.003 0.000 0.226 644 D C 0.217 176.449 176.300 -0.115 0.000 1.020 644 D CA 0.278 54.191 54.000 -0.145 0.000 0.892 644 D CB -0.107 40.584 40.800 -0.181 0.000 0.900 644 D HN 0.346 nan 8.370 nan 0.000 0.531 645 K N -0.749 119.591 120.400 -0.100 0.000 3.117 645 K HA -0.140 4.182 4.320 0.003 0.000 0.269 645 K C -0.728 175.836 176.600 -0.060 0.000 1.098 645 K CA 0.065 56.307 56.287 -0.075 0.000 0.785 645 K CB -1.873 30.584 32.500 -0.073 0.000 1.242 645 K HN 0.052 nan 8.250 nan 0.000 0.491 646 V N 1.410 121.301 119.914 -0.039 0.000 2.439 646 V HA 0.116 4.238 4.120 0.003 0.000 0.282 646 V C 0.991 177.152 176.094 0.112 0.000 1.039 646 V CA -0.516 61.790 62.300 0.009 0.000 0.913 646 V CB 1.743 33.514 31.823 -0.087 0.000 0.983 646 V HN 0.200 nan 8.190 nan 0.000 0.460 647 T N 6.528 121.104 114.554 0.037 0.000 2.933 647 T HA 0.362 4.714 4.350 0.003 0.000 0.306 647 T C -0.219 174.518 174.700 0.062 0.000 1.045 647 T CA 0.967 63.017 62.100 -0.083 0.000 1.143 647 T CB -0.043 68.640 68.868 -0.308 0.000 1.003 647 T HN 0.591 nan 8.240 nan 0.000 0.540 648 I N 2.217 122.756 120.570 -0.052 0.000 2.897 648 I HA 0.581 4.753 4.170 0.003 0.000 0.299 648 I C -1.708 174.412 176.117 0.005 0.000 1.527 648 I CA -0.888 60.431 61.300 0.033 0.000 0.979 648 I CB 1.817 39.778 38.000 -0.066 0.000 1.360 648 I HN 0.459 nan 8.210 nan 0.000 0.495 649 V N 4.562 124.539 119.914 0.104 0.000 2.841 649 V HA 0.530 4.652 4.120 0.003 0.000 0.310 649 V C -1.396 174.738 176.094 0.066 0.000 1.090 649 V CA -0.256 62.107 62.300 0.104 0.000 0.930 649 V CB 2.305 34.273 31.823 0.242 0.000 1.014 649 V HN 0.864 nan 8.190 nan 0.000 0.425 650 D N 3.742 124.163 120.400 0.034 0.000 2.312 650 D HA 0.251 4.893 4.640 0.003 0.000 0.248 650 D C 1.290 177.582 176.300 -0.013 0.000 1.086 650 D CA 0.042 54.052 54.000 0.016 0.000 0.948 650 D CB 0.611 41.397 40.800 -0.025 0.000 1.162 650 D HN 0.746 nan 8.370 nan 0.000 0.446 651 H N 0.636 119.627 119.070 -0.132 0.000 2.460 651 H HA -0.197 4.361 4.556 0.003 0.000 0.297 651 H C 0.876 176.105 175.328 -0.164 0.000 1.103 651 H CA 1.476 57.416 56.048 -0.180 0.000 1.292 651 H CB -0.592 29.003 29.762 -0.279 0.000 1.376 651 H HN 0.539 nan 8.280 nan 0.000 0.531 652 H N 0.556 119.381 119.070 -0.408 0.000 2.307 652 H HA -0.054 4.504 4.556 0.003 0.000 0.303 652 H C 2.506 177.793 175.328 -0.068 0.000 1.073 652 H CA 1.476 57.385 56.048 -0.231 0.000 1.338 652 H CB -0.216 29.375 29.762 -0.285 0.000 1.389 652 H HN 0.404 nan 8.280 nan 0.000 0.503 653 S N 0.349 116.090 115.700 0.069 0.000 2.368 653 S HA -0.076 4.395 4.470 0.003 0.000 0.224 653 S C 2.394 177.057 174.600 0.104 0.000 1.029 653 S CA 1.005 59.252 58.200 0.078 0.000 0.988 653 S CB -0.257 62.980 63.200 0.062 0.000 0.838 653 S HN 0.464 nan 8.310 nan 0.000 0.462 654 A N 0.941 123.823 122.820 0.102 0.000 1.902 654 A HA -0.096 4.226 4.320 0.003 0.000 0.217 654 A C 2.452 180.128 177.584 0.153 0.000 1.181 654 A CA 2.427 54.545 52.037 0.135 0.000 0.623 654 A CB -1.619 17.450 19.000 0.114 0.000 0.818 654 A HN 0.766 nan 8.150 nan 0.000 0.443 655 T N -2.435 112.192 114.554 0.123 0.000 2.904 655 T HA -0.101 4.251 4.350 0.003 0.000 0.267 655 T C 1.674 176.504 174.700 0.216 0.000 1.059 655 T CA 1.557 63.755 62.100 0.163 0.000 1.137 655 T CB -0.188 68.743 68.868 0.105 0.000 0.879 655 T HN 0.406 nan 8.240 nan 0.000 0.467 656 E N 2.602 122.901 120.200 0.165 0.000 2.106 656 E HA -0.105 4.247 4.350 0.003 0.000 0.192 656 E C 2.380 179.069 176.600 0.148 0.000 0.984 656 E CA 1.595 58.083 56.400 0.146 0.000 0.806 656 E CB -0.641 29.125 29.700 0.109 0.000 0.750 656 E HN 0.695 nan 8.360 nan 0.000 0.458 657 S N -0.673 115.123 115.700 0.160 0.000 2.428 657 S HA -0.111 4.361 4.470 0.003 0.000 0.230 657 S C 2.024 176.739 174.600 0.191 0.000 1.014 657 S CA 0.719 59.012 58.200 0.154 0.000 0.957 657 S CB -0.709 62.584 63.200 0.155 0.000 0.784 657 S HN 0.346 nan 8.310 nan 0.000 0.499 658 F N 2.461 122.477 119.950 0.110 0.000 2.234 658 F HA 0.109 4.637 4.527 0.003 0.000 0.299 658 F C 1.887 177.780 175.800 0.156 0.000 1.087 658 F CA 0.735 58.817 58.000 0.137 0.000 1.340 658 F CB -0.225 38.835 39.000 0.101 0.000 1.031 658 F HN 0.109 nan 8.300 nan 0.000 0.500 659 I N 0.723 121.348 120.570 0.091 0.000 2.226 659 I HA -0.279 3.893 4.170 0.003 0.000 0.245 659 I C 2.426 178.504 176.117 -0.065 0.000 1.100 659 I CA 1.401 62.700 61.300 -0.002 0.000 1.374 659 I CB -1.341 36.716 38.000 0.095 0.000 1.057 659 I HN 0.211 nan 8.210 nan 0.000 0.413 660 K N 0.187 120.588 120.400 0.002 0.000 2.057 660 K HA -0.275 4.047 4.320 0.003 0.000 0.207 660 K C 2.348 178.937 176.600 -0.018 0.000 1.049 660 K CA 1.710 58.000 56.287 0.005 0.000 0.931 660 K CB -0.232 32.295 32.500 0.045 0.000 0.714 660 K HN 0.285 nan 8.250 nan 0.000 0.440 661 H N 0.464 119.454 119.070 -0.134 0.000 2.319 661 H HA -0.077 4.481 4.556 0.003 0.000 0.299 661 H C 2.011 177.207 175.328 -0.220 0.000 1.092 661 H CA 2.327 58.277 56.048 -0.164 0.000 1.302 661 H CB -0.110 29.531 29.762 -0.201 0.000 1.373 661 H HN 0.143 nan 8.280 nan 0.000 0.497 662 M N 0.057 119.374 119.600 -0.471 0.000 2.080 662 M HA -0.185 4.297 4.480 0.003 0.000 0.260 662 M C 2.149 178.391 176.300 -0.096 0.000 1.068 662 M CA 2.145 57.230 55.300 -0.358 0.000 1.109 662 M CB -0.143 32.263 32.600 -0.324 0.000 1.342 662 M HN 0.469 nan 8.290 nan 0.000 0.405 663 E N -0.054 120.081 120.200 -0.109 0.000 2.110 663 E HA -0.173 4.179 4.350 0.003 0.000 0.193 663 E C 1.567 178.149 176.600 -0.030 0.000 0.988 663 E CA 1.303 57.674 56.400 -0.048 0.000 0.804 663 E CB -0.290 29.377 29.700 -0.055 0.000 0.745 663 E HN 0.637 nan 8.360 nan 0.000 0.458 664 N N 0.507 119.156 118.700 -0.084 0.000 2.084 664 N HA -0.151 4.591 4.740 0.003 0.000 0.190 664 N C 1.723 177.162 175.510 -0.118 0.000 1.030 664 N CA 0.680 53.685 53.050 -0.076 0.000 0.849 664 N CB 0.065 38.519 38.487 -0.054 0.000 1.012 664 N HN 0.069 nan 8.380 nan 0.000 0.423 665 E N 0.386 120.434 120.200 -0.254 0.000 2.150 665 E HA -0.144 4.208 4.350 0.003 0.000 0.193 665 E C 1.448 177.888 176.600 -0.266 0.000 0.985 665 E CA 0.955 57.163 56.400 -0.320 0.000 0.814 665 E CB -0.201 29.175 29.700 -0.540 0.000 0.752 665 E HN 0.552 nan 8.360 nan 0.000 0.466 666 Y N 0.354 120.546 120.300 -0.180 0.000 2.314 666 Y HA -0.116 4.436 4.550 0.003 0.000 0.293 666 Y C 2.630 178.465 175.900 -0.109 0.000 1.129 666 Y CA 1.070 59.095 58.100 -0.125 0.000 1.201 666 Y CB 0.085 38.479 38.460 -0.109 0.000 0.999 666 Y HN -0.072 nan 8.280 nan 0.000 0.541 667 R N 0.333 120.847 120.500 0.024 0.000 2.062 667 R HA -0.125 4.217 4.340 0.003 0.000 0.229 667 R C 2.293 178.567 176.300 -0.043 0.000 1.128 667 R CA 1.942 58.036 56.100 -0.010 0.000 0.960 667 R CB -1.072 29.222 30.300 -0.009 0.000 0.855 667 R HN 0.498 nan 8.270 nan 0.000 0.432 668 C N -1.888 117.377 119.300 -0.059 0.000 2.674 668 C HA 0.451 4.913 4.460 0.003 0.000 0.276 668 C C 2.157 177.097 174.990 -0.083 0.000 1.300 668 C CA -0.211 58.773 59.018 -0.055 0.000 1.732 668 C CB -0.256 27.470 27.740 -0.023 0.000 2.076 668 C HN 0.441 nan 8.230 nan 0.000 0.548 669 R N 0.205 120.621 120.500 -0.140 0.000 2.446 669 R HA 0.322 4.664 4.340 0.003 0.000 0.254 669 R C 1.509 177.687 176.300 -0.203 0.000 0.918 669 R CA 0.843 56.844 56.100 -0.165 0.000 1.069 669 R CB 0.366 30.539 30.300 -0.211 0.000 1.194 669 R HN 0.658 nan 8.270 nan 0.000 0.534 670 G N -0.013 108.647 108.800 -0.233 0.000 2.136 670 G HA2 -0.167 3.794 3.960 0.003 0.000 0.242 670 G HA3 -0.167 3.794 3.960 0.003 0.000 0.242 670 G C 0.148 174.783 174.900 -0.442 0.000 0.989 670 G CA 0.093 45.039 45.100 -0.257 0.000 0.682 670 G HN 0.808 nan 8.290 nan 0.000 0.522 671 G N -2.403 105.936 108.800 -0.769 0.000 2.352 671 G HA2 0.520 4.482 3.960 0.003 0.000 0.302 671 G HA3 0.520 4.482 3.960 0.003 0.000 0.302 671 G C -0.811 173.600 174.900 -0.814 0.000 1.370 671 G CA 0.390 44.699 45.100 -1.318 0.000 0.918 671 G HN 1.911 nan 8.290 nan 0.000 0.610 672 C N 2.232 121.202 119.300 -0.550 0.000 2.727 672 C HA 0.717 5.179 4.460 0.003 0.000 0.369 672 C C -2.521 172.389 174.990 -0.134 0.000 1.067 672 C CA -1.207 57.669 59.018 -0.238 0.000 1.273 672 C CB 1.208 28.843 27.740 -0.175 0.000 1.778 672 C HN 0.706 nan 8.230 nan 0.000 0.467 673 P HA 0.408 nan 4.420 nan 0.000 0.271 673 P C -0.691 176.514 177.300 -0.159 0.000 1.226 673 P CA 0.518 63.246 63.100 -0.621 0.000 0.765 673 P CB 1.170 32.321 31.700 -0.914 0.000 0.835 674 A N 2.669 125.475 122.820 -0.025 0.000 2.455 674 A HA 0.428 4.749 4.320 0.003 0.000 0.300 674 A C -1.046 176.605 177.584 0.113 0.000 1.040 674 A CA -0.545 51.574 52.037 0.136 0.000 0.697 674 A CB 1.301 20.520 19.000 0.364 0.000 1.265 674 A HN 0.446 nan 8.150 nan 0.000 0.407 675 D N 1.986 122.439 120.400 0.088 0.000 2.443 675 D HA 0.146 4.788 4.640 0.003 0.000 0.221 675 D C 0.747 177.174 176.300 0.213 0.000 1.097 675 D CA -0.488 53.591 54.000 0.132 0.000 0.865 675 D CB 0.421 41.250 40.800 0.047 0.000 1.034 675 D HN 0.600 nan 8.370 nan 0.000 0.511 676 W N 3.911 125.254 121.300 0.073 0.000 2.318 676 W HA -0.269 4.393 4.660 0.003 0.000 0.313 676 W C 1.753 178.311 176.519 0.065 0.000 1.221 676 W CA 1.248 58.624 57.345 0.052 0.000 1.266 676 W CB -0.036 29.434 29.460 0.017 0.000 1.150 676 W HN 0.312 nan 8.180 nan 0.000 0.496 677 V N -0.507 119.689 119.914 0.470 0.000 2.453 677 V HA -0.321 3.801 4.120 0.003 0.000 0.252 677 V C 1.534 177.724 176.094 0.159 0.000 1.068 677 V CA 2.127 64.641 62.300 0.357 0.000 1.070 677 V CB -0.907 31.148 31.823 0.386 0.000 0.664 677 V HN 0.321 nan 8.190 nan 0.000 0.461 678 W N -1.591 119.681 121.300 -0.046 0.000 2.683 678 W HA 0.251 4.913 4.660 0.003 0.000 0.267 678 W C 2.163 178.565 176.519 -0.195 0.000 1.243 678 W CA -0.096 57.193 57.345 -0.093 0.000 1.380 678 W CB -0.066 29.368 29.460 -0.043 0.000 1.063 678 W HN 0.059 nan 8.180 nan 0.000 0.599 679 I N 0.048 120.582 120.570 -0.060 0.000 2.315 679 I HA -0.090 4.081 4.170 0.003 0.000 0.248 679 I C 0.615 176.519 176.117 -0.355 0.000 1.117 679 I CA 0.893 62.022 61.300 -0.284 0.000 1.404 679 I CB -1.486 36.265 38.000 -0.414 0.000 1.071 679 I HN -0.408 nan 8.210 nan 0.000 0.419 680 V N 3.760 123.376 119.914 -0.497 0.000 2.508 680 V HA 0.101 4.223 4.120 0.003 0.000 0.281 680 V C -1.875 174.028 176.094 -0.317 0.000 1.041 680 V CA -1.163 60.836 62.300 -0.502 0.000 1.016 680 V CB 0.250 31.532 31.823 -0.903 0.000 0.984 680 V HN 0.126 nan 8.190 nan 0.000 0.478 681 P HA 0.080 nan 4.420 nan 0.000 0.266 681 P C -1.823 175.342 177.300 -0.224 0.000 1.193 681 P CA -0.924 62.047 63.100 -0.215 0.000 0.770 681 P CB 0.023 31.610 31.700 -0.189 0.000 0.836 682 P HA -0.013 nan 4.420 nan 0.000 0.242 682 P C -0.058 177.126 177.300 -0.194 0.000 1.197 682 P CA 1.123 64.099 63.100 -0.208 0.000 0.765 682 P CB -0.028 31.543 31.700 -0.216 0.000 0.936 683 M N -4.782 114.675 119.600 -0.238 0.000 2.465 683 M HA 0.486 4.968 4.480 0.003 0.000 0.284 683 M C -0.478 175.707 176.300 -0.192 0.000 1.212 683 M CA -0.578 54.594 55.300 -0.213 0.000 0.910 683 M CB 1.917 34.364 32.600 -0.255 0.000 1.725 683 M HN -0.345 nan 8.290 nan 0.000 0.477 684 S N 0.846 116.486 115.700 -0.099 0.000 3.533 684 S HA -0.181 4.291 4.470 0.003 0.000 0.347 684 S C 1.138 175.712 174.600 -0.044 0.000 1.101 684 S CA 0.950 59.130 58.200 -0.033 0.000 1.009 684 S CB -1.901 61.342 63.200 0.073 0.000 0.916 684 S HN 1.246 nan 8.310 nan 0.000 0.496 685 G N 2.264 111.017 108.800 -0.079 0.000 2.599 685 G HA2 -0.353 3.609 3.960 0.003 0.000 0.219 685 G HA3 -0.353 3.609 3.960 0.003 0.000 0.219 685 G C 1.469 176.257 174.900 -0.187 0.000 1.193 685 G CA 1.635 46.703 45.100 -0.054 0.000 0.778 685 G HN 1.285 nan 8.290 nan 0.000 0.589 686 S N 0.793 116.125 115.700 -0.612 0.000 2.507 686 S HA 0.002 4.474 4.470 0.003 0.000 0.235 686 S C 2.177 176.681 174.600 -0.159 0.000 0.988 686 S CA 1.063 58.701 58.200 -0.937 0.000 0.944 686 S CB -0.403 62.110 63.200 -1.146 0.000 0.762 686 S HN 0.785 nan 8.310 nan 0.000 0.526 687 I N 0.644 121.197 120.570 -0.028 0.000 3.684 687 I HA 0.191 4.363 4.170 0.003 0.000 0.304 687 I C 0.492 176.725 176.117 0.194 0.000 1.278 687 I CA -0.092 61.274 61.300 0.110 0.000 1.272 687 I CB -0.651 37.425 38.000 0.127 0.000 1.029 687 I HN 0.218 nan 8.210 nan 0.000 0.458 688 T N -1.261 113.397 114.554 0.174 0.000 2.902 688 T HA 0.436 4.788 4.350 0.003 0.000 0.283 688 T C -1.469 173.385 174.700 0.258 0.000 1.009 688 T CA -1.915 60.305 62.100 0.201 0.000 1.051 688 T CB 1.580 70.521 68.868 0.121 0.000 0.999 688 T HN -0.065 nan 8.240 nan 0.000 0.474 689 P HA -0.084 nan 4.420 nan 0.000 0.220 689 P C 1.741 179.234 177.300 0.323 0.000 1.148 689 P CA 0.895 64.183 63.100 0.313 0.000 0.803 689 P CB -0.303 31.530 31.700 0.221 0.000 0.782 690 V N -3.946 116.110 119.914 0.237 0.000 2.626 690 V HA -0.165 3.956 4.120 0.003 0.000 0.252 690 V C 2.362 178.565 176.094 0.181 0.000 1.067 690 V CA 1.056 63.473 62.300 0.195 0.000 1.081 690 V CB -2.195 29.669 31.823 0.068 0.000 0.686 690 V HN -0.114 nan 8.190 nan 0.000 0.468 691 F N 1.993 121.934 119.950 -0.015 0.000 2.161 691 F HA -0.155 4.373 4.527 0.002 0.000 0.300 691 F C 2.388 178.305 175.800 0.195 0.000 1.089 691 F CA 2.136 60.153 58.000 0.028 0.000 1.282 691 F CB -0.313 38.563 39.000 -0.207 0.000 1.010 691 F HN 0.285 nan 8.300 nan 0.000 0.485 692 H N -0.880 118.542 119.070 0.587 0.000 2.526 692 H HA 0.130 4.688 4.556 0.003 0.000 0.274 692 H C 0.227 175.804 175.328 0.415 0.000 0.999 692 H CA 0.180 56.514 56.048 0.478 0.000 1.157 692 H CB -0.201 29.821 29.762 0.432 0.000 1.407 692 H HN 0.259 nan 8.280 nan 0.000 0.568 693 Q N 2.006 122.084 119.800 0.464 0.000 2.340 693 Q HA 0.159 4.501 4.340 0.003 0.000 0.259 693 Q C -0.578 175.650 176.000 0.380 0.000 0.964 693 Q CA -0.418 55.606 55.803 0.368 0.000 0.900 693 Q CB 0.801 29.728 28.738 0.315 0.000 1.228 693 Q HN 0.252 nan 8.270 nan 0.000 0.449 694 E N 3.620 123.984 120.200 0.273 0.000 2.373 694 E HA 0.291 4.643 4.350 0.003 0.000 0.267 694 E C -0.542 176.186 176.600 0.212 0.000 1.032 694 E CA 0.181 56.702 56.400 0.203 0.000 0.889 694 E CB 0.884 30.685 29.700 0.169 0.000 0.984 694 E HN 0.582 nan 8.360 nan 0.000 0.425 695 M N 2.706 122.443 119.600 0.228 0.000 2.386 695 M HA 0.344 4.826 4.480 0.003 0.000 0.293 695 M C -1.075 175.348 176.300 0.204 0.000 1.120 695 M CA -0.571 54.881 55.300 0.253 0.000 0.909 695 M CB 1.757 34.564 32.600 0.345 0.000 1.661 695 M HN 0.230 nan 8.290 nan 0.000 0.452 696 L N 2.520 123.878 121.223 0.225 0.000 2.275 696 L HA 0.478 4.820 4.340 0.003 0.000 0.288 696 L C -0.382 176.603 176.870 0.193 0.000 1.046 696 L CA -0.561 54.424 54.840 0.242 0.000 0.805 696 L CB 1.150 43.409 42.059 0.333 0.000 1.193 696 L HN 0.631 nan 8.230 nan 0.000 0.426 697 N N 3.167 121.968 118.700 0.168 0.000 2.372 697 N HA 0.568 5.310 4.740 0.003 0.000 0.291 697 N C -1.508 174.093 175.510 0.151 0.000 1.024 697 N CA -0.286 52.782 53.050 0.030 0.000 0.873 697 N CB 1.009 39.525 38.487 0.049 0.000 1.206 697 N HN 0.385 nan 8.380 nan 0.000 0.486 698 Y N -0.612 119.709 120.300 0.035 0.000 2.624 698 Y HA 0.527 5.078 4.550 0.003 0.000 0.334 698 Y C -0.840 175.058 175.900 -0.004 0.000 1.155 698 Y CA -1.292 56.821 58.100 0.022 0.000 1.046 698 Y CB 1.006 39.495 38.460 0.047 0.000 1.316 698 Y HN 0.178 nan 8.280 nan 0.000 0.457 699 R N 2.470 123.048 120.500 0.130 0.000 2.221 699 R HA 0.646 4.988 4.340 0.003 0.000 0.327 699 R C -1.225 175.107 176.300 0.052 0.000 1.033 699 R CA -0.536 55.578 56.100 0.024 0.000 0.887 699 R CB 0.970 31.255 30.300 -0.025 0.000 1.057 699 R HN 0.637 nan 8.270 nan 0.000 0.455 700 L N 1.104 122.332 121.223 0.008 0.000 2.333 700 L HA 0.547 4.889 4.340 0.003 0.000 0.269 700 L C 0.223 177.078 176.870 -0.024 0.000 1.010 700 L CA -0.761 54.090 54.840 0.019 0.000 0.818 700 L CB 2.378 44.453 42.059 0.028 0.000 1.306 700 L HN 0.513 nan 8.230 nan 0.000 0.430 701 T N 1.128 115.680 114.554 -0.004 0.000 2.907 701 T HA 0.563 4.915 4.350 0.003 0.000 0.292 701 T C -2.613 172.110 174.700 0.039 0.000 1.043 701 T CA -1.727 60.364 62.100 -0.015 0.000 1.003 701 T CB 2.032 70.893 68.868 -0.012 0.000 1.084 701 T HN 0.216 nan 8.240 nan 0.000 0.483 702 P HA 0.293 nan 4.420 nan 0.000 0.270 702 P C -1.075 176.123 177.300 -0.170 0.000 1.227 702 P CA -0.055 62.976 63.100 -0.115 0.000 0.788 702 P CB 0.463 32.062 31.700 -0.168 0.000 0.926 703 S N -0.660 114.885 115.700 -0.258 0.000 2.636 703 S HA 0.606 5.078 4.470 0.003 0.000 0.266 703 S C -1.612 172.738 174.600 -0.416 0.000 1.147 703 S CA -0.873 57.148 58.200 -0.298 0.000 0.815 703 S CB 0.452 63.571 63.200 -0.136 0.000 1.119 703 S HN 0.112 nan 8.310 nan 0.000 0.470 704 F N 1.453 121.334 119.950 -0.114 0.000 2.415 704 F HA 0.644 5.173 4.527 0.003 0.000 0.348 704 F C 0.844 176.527 175.800 -0.195 0.000 1.119 704 F CA -0.326 57.602 58.000 -0.121 0.000 1.069 704 F CB 1.484 40.398 39.000 -0.143 0.000 1.124 704 F HN 0.500 nan 8.300 nan 0.000 0.472 705 E N 1.830 122.029 120.200 -0.002 0.000 2.355 705 E HA 0.353 4.705 4.350 0.003 0.000 0.261 705 E C -1.317 175.185 176.600 -0.164 0.000 0.943 705 E CA -0.890 55.429 56.400 -0.136 0.000 0.806 705 E CB 1.818 31.516 29.700 -0.003 0.000 1.286 705 E HN 0.367 nan 8.360 nan 0.000 0.424 706 Y N 0.463 120.789 120.300 0.044 0.000 2.374 706 Y HA 0.299 4.850 4.550 0.003 0.000 0.322 706 Y C 0.628 176.519 175.900 -0.016 0.000 1.275 706 Y CA -0.456 57.652 58.100 0.012 0.000 1.307 706 Y CB 1.058 39.515 38.460 -0.005 0.000 1.282 706 Y HN 0.265 nan 8.280 nan 0.000 0.509 707 Q N -0.180 119.696 119.800 0.127 0.000 2.435 707 Q HA 0.576 4.918 4.340 0.003 0.000 0.282 707 Q C -3.153 172.799 176.000 -0.080 0.000 1.020 707 Q CA -2.493 53.314 55.803 0.006 0.000 0.820 707 Q CB 1.736 30.466 28.738 -0.014 0.000 1.436 707 Q HN 0.266 nan 8.270 nan 0.000 0.395 708 P HA 0.012 nan 4.420 nan 0.000 0.265 708 P C -0.922 176.148 177.300 -0.384 0.000 1.187 708 P CA 0.173 63.140 63.100 -0.221 0.000 0.766 708 P CB 0.337 31.923 31.700 -0.189 0.000 0.820 709 D N 4.540 124.604 120.400 -0.560 0.000 2.493 709 D HA -0.036 4.606 4.640 0.003 0.000 0.240 709 D C -0.913 174.709 176.300 -1.129 0.000 1.142 709 D CA -1.135 52.235 54.000 -1.050 0.000 0.872 709 D CB 0.301 40.195 40.800 -1.511 0.000 1.173 709 D HN 0.289 nan 8.370 nan 0.000 0.467 710 P HA -0.157 nan 4.420 nan 0.000 0.218 710 P C 1.098 177.821 177.300 -0.961 0.000 1.146 710 P CA 1.266 63.725 63.100 -1.068 0.000 0.813 710 P CB -0.104 30.655 31.700 -1.569 0.000 0.778 711 W N -0.019 120.820 121.300 -0.769 0.000 3.180 711 W HA 0.243 4.905 4.660 0.003 0.000 0.254 711 W C 0.852 177.309 176.519 -0.104 0.000 1.318 711 W CA -0.141 56.991 57.345 -0.355 0.000 1.608 711 W CB -2.062 27.312 29.460 -0.143 0.000 1.124 711 W HN -0.113 nan 8.180 nan 0.000 0.694 712 N N 0.292 118.785 118.700 -0.345 0.000 2.268 712 N HA 0.083 4.825 4.740 0.003 0.000 0.204 712 N C 0.745 176.197 175.510 -0.096 0.000 1.124 712 N CA 0.964 53.922 53.050 -0.153 0.000 0.838 712 N CB 0.395 38.726 38.487 -0.259 0.000 0.994 712 N HN 0.264 nan 8.380 nan 0.000 0.489 713 T N -3.968 110.542 114.554 -0.073 0.000 3.601 713 T HA -0.051 4.300 4.350 0.003 0.000 0.242 713 T C 0.344 175.078 174.700 0.056 0.000 0.958 713 T CA -0.378 61.707 62.100 -0.026 0.000 1.120 713 T CB -0.132 68.692 68.868 -0.075 0.000 1.154 713 T HN 0.119 nan 8.240 nan 0.000 0.375 714 H N 3.038 122.098 119.070 -0.016 0.000 3.209 714 H HA 0.125 4.683 4.556 0.003 0.000 0.297 714 H C -0.716 174.717 175.328 0.175 0.000 0.936 714 H CA 0.708 56.813 56.048 0.095 0.000 1.392 714 H CB 0.050 29.948 29.762 0.227 0.000 1.349 714 H HN 0.208 nan 8.280 nan 0.000 0.568 715 V N 7.631 127.383 119.914 -0.270 0.000 2.539 715 V HA 0.165 4.287 4.120 0.003 0.000 0.292 715 V C 0.026 176.083 176.094 -0.060 0.000 1.045 715 V CA -0.117 62.133 62.300 -0.083 0.000 0.945 715 V CB 0.711 32.532 31.823 -0.004 0.000 0.993 715 V HN 1.020 nan 8.190 nan 0.000 0.464 716 W N 0.000 121.253 121.300 -0.079 0.000 2.388 716 W HA 0.000 4.662 4.660 0.003 0.000 0.303 716 W CA 0.000 57.348 57.345 0.005 0.000 1.226 716 W CB 0.000 29.437 29.460 -0.038 0.000 1.126 716 W HN 0.000 nan 8.180 nan 0.000 0.535