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 1ijj_1_B DATA FIRST_RESID 404 DATA SEQUENCE ETTALVCDNG SGLVKAGFAG DDAPRAVFPS IVGRPRHQGV MVGMGQKDSY DATA SEQUENCE VGDEAQSKRG ILTLKYPIEH GIITNWDDME KIWHHTFYNE LRVAPEEHPT DATA SEQUENCE LLTEAPLNPK ANREKMTQIM FETFNVPAMY VAIQAVLSLY ASGRTTGIVL DATA SEQUENCE DSGDGVTHNV PIYEGYALPH AIMRLDLAGR DLTDYLMKIL TERGYSFVTT DATA SEQUENCE AEREIVRDIK EKLCYVALDF ENEMATAASS SSLEKSYELP DGQVITIGNE DATA SEQUENCE RFRCPETLFQ PSFIGMESAG IHETTYNSIM KCDIDIRKDL YANNVMSGGT DATA SEQUENCE TMYPGIADRM QKEITALAPS TMKIKIIAPP ERKYSVWIGG SILASLSTFQ DATA SEQUENCE QMWITKQEYD EAGPSIVHRK C 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 404 E HA 0.000 nan 4.350 nan 0.000 0.291 404 E C 0.000 176.550 176.600 -0.084 0.000 1.382 404 E CA 0.000 56.359 56.400 -0.068 0.000 0.976 404 E CB 0.000 29.670 29.700 -0.050 0.000 0.812 405 T N 0.228 114.705 114.554 -0.128 0.000 2.882 405 T HA 0.381 4.730 4.350 -0.000 0.000 0.330 405 T C 1.170 175.807 174.700 -0.105 0.000 1.075 405 T CA 0.721 62.728 62.100 -0.155 0.000 1.129 405 T CB -0.444 68.207 68.868 -0.361 0.000 1.071 405 T HN 1.527 nan 8.240 nan 0.000 0.531 406 T N 0.565 115.144 114.554 0.042 0.000 2.855 406 T HA 0.503 4.852 4.350 -0.000 0.000 0.322 406 T C 0.532 175.392 174.700 0.267 0.000 1.088 406 T CA -0.023 62.195 62.100 0.196 0.000 1.104 406 T CB -0.132 68.928 68.868 0.321 0.000 0.996 406 T HN 1.277 nan 8.240 nan 0.000 0.549 407 A N 0.964 123.943 122.820 0.264 0.000 2.312 407 A HA 0.877 5.197 4.320 -0.000 0.000 0.310 407 A C -0.660 177.074 177.584 0.249 0.000 1.139 407 A CA -0.668 51.497 52.037 0.214 0.000 0.886 407 A CB 0.929 19.978 19.000 0.082 0.000 1.350 407 A HN 0.821 nan 8.150 nan 0.000 0.479 408 L N 0.081 121.393 121.223 0.148 0.000 2.365 408 L HA 0.595 4.934 4.340 -0.000 0.000 0.273 408 L C -1.022 175.866 176.870 0.030 0.000 1.000 408 L CA -0.942 53.921 54.840 0.038 0.000 0.819 408 L CB 1.883 43.921 42.059 -0.035 0.000 1.284 408 L HN 0.355 nan 8.230 nan 0.000 0.418 409 V N 1.531 121.425 119.914 -0.033 0.000 2.398 409 V HA 0.353 4.473 4.120 -0.000 0.000 0.286 409 V C -0.502 175.619 176.094 0.046 0.000 1.026 409 V CA -0.459 61.761 62.300 -0.133 0.000 0.868 409 V CB 1.705 33.143 31.823 -0.641 0.000 0.982 409 V HN 0.902 nan 8.190 nan 0.000 0.443 410 C N 4.447 123.751 119.300 0.008 0.000 2.407 410 C HA 0.519 4.979 4.460 -0.000 0.000 0.328 410 C C -0.526 174.511 174.990 0.078 0.000 1.137 410 C CA -0.702 58.350 59.018 0.057 0.000 1.390 410 C CB 0.269 27.974 27.740 -0.059 0.000 1.989 410 C HN 0.953 nan 8.230 nan 0.000 0.432 411 D N 4.332 124.819 120.400 0.145 0.000 2.456 411 D HA 0.236 4.876 4.640 -0.000 0.000 0.219 411 D C -0.113 176.202 176.300 0.024 0.000 1.126 411 D CA 0.262 54.319 54.000 0.095 0.000 0.890 411 D CB 0.412 41.306 40.800 0.157 0.000 1.025 411 D HN 0.581 nan 8.370 nan 0.000 0.511 412 N N 2.990 121.720 118.700 0.049 0.000 2.482 412 N HA 0.313 5.053 4.740 -0.000 0.000 0.242 412 N C 0.181 175.670 175.510 -0.035 0.000 1.100 412 N CA -0.140 52.914 53.050 0.006 0.000 0.946 412 N CB 1.526 40.077 38.487 0.108 0.000 1.227 412 N HN 0.418 nan 8.380 nan 0.000 0.508 413 G N 0.128 108.882 108.800 -0.077 0.000 2.491 413 G HA2 0.244 4.204 3.960 -0.000 0.000 0.327 413 G HA3 0.244 4.204 3.960 -0.000 0.000 0.327 413 G C 0.739 175.573 174.900 -0.110 0.000 1.189 413 G CA -0.418 44.637 45.100 -0.074 0.000 0.956 413 G HN 0.345 nan 8.290 nan 0.000 0.491 414 S N -0.023 115.602 115.700 -0.124 0.000 2.356 414 S HA -0.108 4.361 4.470 -0.000 0.000 0.223 414 S C 2.396 176.854 174.600 -0.236 0.000 1.032 414 S CA 1.703 59.788 58.200 -0.192 0.000 1.005 414 S CB -0.404 62.655 63.200 -0.236 0.000 0.867 414 S HN 0.789 nan 8.310 nan 0.000 0.449 415 G N 0.906 109.586 108.800 -0.201 0.000 2.439 415 G HA2 0.284 4.244 3.960 -0.000 0.000 0.212 415 G HA3 0.284 4.244 3.960 -0.000 0.000 0.212 415 G C 0.330 175.193 174.900 -0.062 0.000 1.199 415 G CA 0.101 45.104 45.100 -0.161 0.000 0.807 415 G HN 0.343 nan 8.290 nan 0.000 0.537 416 L N 0.418 121.587 121.223 -0.091 0.000 2.333 416 L HA 0.578 4.918 4.340 -0.000 0.000 0.269 416 L C -0.779 175.955 176.870 -0.227 0.000 1.010 416 L CA -1.065 53.694 54.840 -0.134 0.000 0.818 416 L CB 2.706 44.712 42.059 -0.089 0.000 1.306 416 L HN -0.146 nan 8.230 nan 0.000 0.430 417 V N 1.732 121.377 119.914 -0.449 0.000 2.472 417 V HA 0.408 4.528 4.120 -0.000 0.000 0.290 417 V C -0.472 175.288 176.094 -0.557 0.000 1.037 417 V CA -0.665 61.261 62.300 -0.625 0.000 0.908 417 V CB 1.588 32.583 31.823 -1.381 0.000 0.985 417 V HN 0.620 nan 8.190 nan 0.000 0.454 418 K N 3.573 123.775 120.400 -0.330 0.000 2.616 418 K HA 0.758 5.078 4.320 -0.000 0.000 0.241 418 K C -0.438 176.073 176.600 -0.149 0.000 0.961 418 K CA 0.081 56.177 56.287 -0.318 0.000 0.942 418 K CB 1.916 34.266 32.500 -0.250 0.000 1.153 418 K HN 0.844 nan 8.250 nan 0.000 0.452 419 A N 1.479 124.178 122.820 -0.202 0.000 2.309 419 A HA 0.987 5.307 4.320 -0.000 0.000 0.317 419 A C 0.063 177.589 177.584 -0.097 0.000 1.134 419 A CA -0.179 51.859 52.037 0.001 0.000 0.866 419 A CB 1.304 20.293 19.000 -0.018 0.000 1.329 419 A HN 0.715 nan 8.150 nan 0.000 0.477 420 G N -1.625 107.208 108.800 0.054 0.000 2.333 420 G HA2 0.480 4.440 3.960 -0.000 0.000 0.288 420 G HA3 0.480 4.440 3.960 -0.000 0.000 0.288 420 G C -1.652 173.211 174.900 -0.063 0.000 1.286 420 G CA -0.765 44.334 45.100 -0.002 0.000 0.865 420 G HN 0.718 nan 8.290 nan 0.000 0.506 421 F N 1.124 121.364 119.950 0.484 0.000 2.480 421 F HA 0.750 5.277 4.527 -0.000 0.000 0.329 421 F C 0.915 176.836 175.800 0.201 0.000 1.091 421 F CA -0.358 57.806 58.000 0.273 0.000 0.972 421 F CB 1.954 41.059 39.000 0.174 0.000 1.150 421 F HN 0.752 nan 8.300 nan 0.000 0.467 422 A N 1.540 124.490 122.820 0.217 0.000 2.546 422 A HA 0.430 4.749 4.320 -0.000 0.000 0.243 422 A C 1.249 178.912 177.584 0.132 0.000 1.063 422 A CA 0.964 53.037 52.037 0.060 0.000 0.757 422 A CB -0.817 18.241 19.000 0.095 0.000 0.991 422 A HN 1.648 nan 8.150 nan 0.000 0.503 423 G N 2.034 110.875 108.800 0.068 0.000 2.397 423 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.211 423 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.211 423 G C 0.146 175.145 174.900 0.165 0.000 1.077 423 G CA 0.285 45.448 45.100 0.105 0.000 0.649 423 G HN 0.870 nan 8.290 nan 0.000 0.511 424 D N 1.910 122.485 120.400 0.291 0.000 2.506 424 D HA 0.315 4.955 4.640 -0.000 0.000 0.234 424 D C 1.544 178.086 176.300 0.403 0.000 1.143 424 D CA 0.650 54.886 54.000 0.392 0.000 0.871 424 D CB 0.692 41.883 40.800 0.652 0.000 1.190 424 D HN 0.469 nan 8.370 nan 0.000 0.459 425 D N 0.741 121.309 120.400 0.280 0.000 2.355 425 D HA 0.075 4.714 4.640 -0.000 0.000 0.218 425 D C -0.054 176.428 176.300 0.304 0.000 1.004 425 D CA -0.100 54.048 54.000 0.246 0.000 0.880 425 D CB 0.247 41.136 40.800 0.148 0.000 0.911 425 D HN 0.260 nan 8.370 nan 0.000 0.528 426 A N 0.524 123.507 122.820 0.272 0.000 2.612 426 A HA 0.548 4.868 4.320 -0.000 0.000 0.293 426 A C -2.961 174.092 177.584 -0.885 0.000 1.075 426 A CA -1.371 50.628 52.037 -0.064 0.000 0.680 426 A CB 1.391 20.358 19.000 -0.055 0.000 1.279 426 A HN -0.096 nan 8.150 nan 0.000 0.411 427 P HA 0.151 nan 4.420 nan 0.000 0.271 427 P C 0.401 177.140 177.300 -0.935 0.000 1.233 427 P CA 0.061 61.948 63.100 -2.021 0.000 0.764 427 P CB 0.950 31.550 31.700 -1.833 0.000 0.825 428 R N 4.056 124.188 120.500 -0.613 0.000 2.066 428 R HA 0.013 4.353 4.340 -0.000 0.000 0.232 428 R C 0.481 176.650 176.300 -0.219 0.000 1.131 428 R CA 1.212 57.169 56.100 -0.238 0.000 0.955 428 R CB -0.152 30.153 30.300 0.008 0.000 0.851 428 R HN 0.549 nan 8.270 nan 0.000 0.432 429 A N 0.617 123.287 122.820 -0.251 0.000 2.304 429 A HA 0.576 4.896 4.320 -0.000 0.000 0.323 429 A C -1.241 176.230 177.584 -0.188 0.000 1.195 429 A CA -0.617 51.358 52.037 -0.102 0.000 0.826 429 A CB 1.918 20.962 19.000 0.073 0.000 1.184 429 A HN 0.103 nan 8.150 nan 0.000 0.496 430 V N 3.780 123.644 119.914 -0.082 0.000 2.498 430 V HA 0.480 4.600 4.120 -0.000 0.000 0.283 430 V C -1.185 174.937 176.094 0.046 0.000 1.015 430 V CA -0.264 61.942 62.300 -0.157 0.000 0.867 430 V CB 0.113 31.800 31.823 -0.227 0.000 1.025 430 V HN 0.829 nan 8.190 nan 0.000 0.441 431 F N 4.102 124.018 119.950 -0.056 0.000 2.565 431 F HA 0.913 5.440 4.527 -0.000 0.000 0.313 431 F C -2.809 172.968 175.800 -0.037 0.000 1.091 431 F CA -3.304 54.676 58.000 -0.032 0.000 0.915 431 F CB 1.759 40.754 39.000 -0.009 0.000 1.208 431 F HN 0.218 nan 8.300 nan 0.000 0.453 432 P HA 0.007 nan 4.420 nan 0.000 0.263 432 P C -0.570 176.803 177.300 0.123 0.000 1.195 432 P CA 0.136 63.296 63.100 0.101 0.000 0.762 432 P CB 0.976 32.736 31.700 0.099 0.000 0.799 433 S N 4.743 120.477 115.700 0.057 0.000 2.414 433 S HA 0.454 4.924 4.470 -0.000 0.000 0.290 433 S C 0.647 175.314 174.600 0.112 0.000 1.160 433 S CA -0.192 58.037 58.200 0.049 0.000 1.069 433 S CB -0.942 62.248 63.200 -0.017 0.000 1.012 433 S HN 0.433 nan 8.310 nan 0.000 0.510 434 I N -0.569 120.004 120.570 0.005 0.000 2.793 434 I HA 0.524 4.694 4.170 -0.000 0.000 0.295 434 I C -1.325 174.730 176.117 -0.104 0.000 1.610 434 I CA -1.435 59.790 61.300 -0.125 0.000 0.986 434 I CB 1.911 39.760 38.000 -0.252 0.000 1.402 434 I HN 0.228 nan 8.210 nan 0.000 0.500 435 V N 0.187 120.031 119.914 -0.115 0.000 2.419 435 V HA 0.854 4.974 4.120 -0.000 0.000 0.287 435 V C 0.294 176.359 176.094 -0.049 0.000 1.017 435 V CA -0.199 62.062 62.300 -0.066 0.000 0.844 435 V CB 0.758 32.550 31.823 -0.051 0.000 1.011 435 V HN 1.085 nan 8.190 nan 0.000 0.429 436 G N 4.254 113.054 108.800 -0.001 0.000 2.355 436 G HA2 0.630 4.590 3.960 -0.000 0.000 0.276 436 G HA3 0.630 4.590 3.960 -0.000 0.000 0.276 436 G C -0.280 174.702 174.900 0.137 0.000 1.198 436 G CA -0.637 44.480 45.100 0.028 0.000 0.876 436 G HN 0.792 nan 8.290 nan 0.000 0.478 437 R N 2.928 123.474 120.500 0.078 0.000 2.686 437 R HA 0.396 4.736 4.340 -0.000 0.000 0.286 437 R C -2.519 173.823 176.300 0.070 0.000 0.969 437 R CA -1.814 54.353 56.100 0.112 0.000 0.898 437 R CB 2.961 33.287 30.300 0.044 0.000 1.183 437 R HN 0.378 nan 8.270 nan 0.000 0.456 438 P HA -0.053 nan 4.420 nan 0.000 0.267 438 P C -0.594 176.705 177.300 -0.002 0.000 1.200 438 P CA 0.159 63.285 63.100 0.044 0.000 0.772 438 P CB 0.635 32.388 31.700 0.089 0.000 0.855 439 R N 1.337 121.807 120.500 -0.049 0.000 2.697 439 R HA -0.052 4.288 4.340 -0.000 0.000 0.265 439 R C 0.230 176.506 176.300 -0.040 0.000 1.009 439 R CA 0.367 56.379 56.100 -0.147 0.000 1.099 439 R CB -0.699 29.468 30.300 -0.221 0.000 0.965 439 R HN 0.689 nan 8.270 nan 0.000 0.428 440 H N -0.180 118.896 119.070 0.010 0.000 2.581 440 H HA -0.194 4.362 4.556 -0.000 0.000 0.308 440 H C 0.859 176.196 175.328 0.014 0.000 0.924 440 H CA 0.732 56.787 56.048 0.011 0.000 1.005 440 H CB -0.851 28.916 29.762 0.009 0.000 1.612 440 H HN 0.852 nan 8.280 nan 0.000 0.332 441 Q N 2.013 121.873 119.800 0.100 0.000 2.281 441 Q HA 0.234 4.574 4.340 -0.000 0.000 0.215 441 Q C 2.249 178.287 176.000 0.063 0.000 0.867 441 Q CA 0.765 56.609 55.803 0.068 0.000 0.940 441 Q CB 0.248 29.013 28.738 0.044 0.000 1.111 441 Q HN 0.733 nan 8.270 nan 0.000 0.513 442 G N 0.730 109.577 108.800 0.079 0.000 2.672 442 G HA2 -0.164 3.795 3.960 -0.000 0.000 0.218 442 G HA3 -0.164 3.795 3.960 -0.000 0.000 0.218 442 G C 1.248 176.178 174.900 0.050 0.000 1.238 442 G CA 2.016 47.156 45.100 0.066 0.000 0.791 442 G HN 0.827 nan 8.290 nan 0.000 0.606 443 V N 0.306 120.249 119.914 0.048 0.000 3.159 443 V HA 0.355 4.475 4.120 -0.000 0.000 0.333 443 V C 0.860 176.967 176.094 0.021 0.000 1.424 443 V CA -0.162 62.154 62.300 0.026 0.000 1.125 443 V CB 0.505 32.336 31.823 0.013 0.000 1.075 443 V HN 0.413 nan 8.190 nan 0.000 0.482 444 M N 2.367 121.989 119.600 0.036 0.000 3.596 444 M HA 0.379 4.859 4.480 -0.000 0.000 0.212 444 M C 0.313 176.628 176.300 0.025 0.000 1.519 444 M CA -0.028 55.291 55.300 0.032 0.000 1.670 444 M CB -0.088 32.545 32.600 0.055 0.000 1.113 444 M HN 0.383 nan 8.290 nan 0.000 0.565 445 V N 1.998 121.922 119.914 0.017 0.000 2.763 445 V HA 0.380 4.500 4.120 -0.000 0.000 0.306 445 V C 1.282 177.383 176.094 0.012 0.000 1.059 445 V CA 0.939 63.247 62.300 0.014 0.000 1.138 445 V CB 0.019 31.848 31.823 0.010 0.000 0.940 445 V HN 0.957 nan 8.190 nan 0.000 0.489 446 G N 3.364 112.171 108.800 0.012 0.000 2.205 446 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.261 446 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.261 446 G C 0.281 175.189 174.900 0.012 0.000 0.980 446 G CA 0.528 45.634 45.100 0.010 0.000 0.632 446 G HN 1.089 nan 8.290 nan 0.000 0.533 447 M N 2.212 121.822 119.600 0.016 0.000 3.237 447 M HA 0.473 4.953 4.480 -0.000 0.000 0.266 447 M C 1.763 178.075 176.300 0.018 0.000 1.456 447 M CA -0.115 55.197 55.300 0.020 0.000 1.593 447 M CB -0.873 31.743 32.600 0.027 0.000 1.129 447 M HN 1.165 nan 8.290 nan 0.000 0.547 448 G N 1.428 110.237 108.800 0.014 0.000 2.723 448 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.356 448 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.356 448 G C 0.085 174.989 174.900 0.006 0.000 1.164 448 G CA 1.109 46.215 45.100 0.010 0.000 0.939 448 G HN 0.969 nan 8.290 nan 0.000 0.570 449 Q N -0.693 119.110 119.800 0.005 0.000 2.394 449 Q HA 0.850 5.190 4.340 -0.000 0.000 0.273 449 Q C -0.012 175.986 176.000 -0.003 0.000 1.089 449 Q CA 0.805 56.605 55.803 -0.004 0.000 0.812 449 Q CB 0.954 29.683 28.738 -0.014 0.000 1.353 449 Q HN 2.149 nan 8.270 nan 0.000 0.438 450 K N 1.833 122.228 120.400 -0.010 0.000 2.412 450 K HA 0.430 4.749 4.320 -0.000 0.000 0.284 450 K C -0.794 175.784 176.600 -0.038 0.000 1.046 450 K CA -0.082 56.200 56.287 -0.009 0.000 0.999 450 K CB -0.063 32.431 32.500 -0.010 0.000 0.941 450 K HN 0.749 nan 8.250 nan 0.000 0.474 451 D N 1.392 121.782 120.400 -0.015 0.000 2.249 451 D HA 0.362 5.002 4.640 -0.000 0.000 0.246 451 D C -0.306 175.905 176.300 -0.149 0.000 1.114 451 D CA 0.119 54.062 54.000 -0.096 0.000 0.854 451 D CB 1.332 42.188 40.800 0.094 0.000 1.132 451 D HN 0.564 nan 8.370 nan 0.000 0.461 452 S N 1.583 117.044 115.700 -0.399 0.000 2.532 452 S HA 0.645 5.115 4.470 -0.000 0.000 0.299 452 S C -1.116 173.171 174.600 -0.522 0.000 1.105 452 S CA -0.931 57.109 58.200 -0.266 0.000 1.018 452 S CB 0.888 64.007 63.200 -0.134 0.000 1.021 452 S HN 0.251 nan 8.310 nan 0.000 0.483 453 Y N 1.236 121.522 120.300 -0.022 0.000 2.350 453 Y HA 0.556 5.105 4.550 -0.000 0.000 0.338 453 Y C 0.681 176.546 175.900 -0.059 0.000 0.961 453 Y CA -1.067 57.020 58.100 -0.023 0.000 1.100 453 Y CB 1.224 39.669 38.460 -0.025 0.000 1.179 453 Y HN 0.513 nan 8.280 nan 0.000 0.454 454 V N 1.934 121.860 119.914 0.021 0.000 4.522 454 V HA 0.261 4.380 4.120 -0.000 0.000 0.153 454 V C 1.815 177.750 176.094 -0.265 0.000 1.321 454 V CA 0.640 62.839 62.300 -0.169 0.000 1.373 454 V CB -0.831 30.794 31.823 -0.331 0.000 1.448 454 V HN 0.984 nan 8.190 nan 0.000 0.403 455 G N 0.455 108.846 108.800 -0.682 0.000 2.776 455 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.210 455 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.210 455 G C 0.635 175.496 174.900 -0.064 0.000 1.086 455 G CA 1.583 46.461 45.100 -0.371 0.000 0.926 455 G HN 0.707 nan 8.290 nan 0.000 0.853 456 D N 0.416 120.816 120.400 -0.001 0.000 2.349 456 D HA 0.335 4.975 4.640 -0.000 0.000 0.215 456 D C 2.514 178.827 176.300 0.021 0.000 1.016 456 D CA 1.097 55.114 54.000 0.029 0.000 0.870 456 D CB -0.046 40.784 40.800 0.051 0.000 0.917 456 D HN 0.548 nan 8.370 nan 0.000 0.524 457 E N 1.107 121.327 120.200 0.034 0.000 2.118 457 E HA -0.138 4.211 4.350 -0.000 0.000 0.195 457 E C 2.054 178.696 176.600 0.069 0.000 0.992 457 E CA 1.430 57.880 56.400 0.085 0.000 0.804 457 E CB -0.937 28.853 29.700 0.149 0.000 0.741 457 E HN 0.362 nan 8.360 nan 0.000 0.458 458 A N -0.820 122.024 122.820 0.040 0.000 2.168 458 A HA 0.092 4.412 4.320 -0.000 0.000 0.215 458 A C 1.776 179.329 177.584 -0.052 0.000 1.152 458 A CA 1.258 53.302 52.037 0.011 0.000 0.716 458 A CB 0.077 19.070 19.000 -0.013 0.000 0.794 458 A HN 0.433 nan 8.150 nan 0.000 0.465 459 Q N -0.447 119.330 119.800 -0.040 0.000 2.907 459 Q HA 0.440 4.780 4.340 -0.000 0.000 0.262 459 Q C 0.030 176.005 176.000 -0.043 0.000 0.997 459 Q CA 0.219 55.993 55.803 -0.049 0.000 0.797 459 Q CB 0.441 29.159 28.738 -0.033 0.000 1.228 459 Q HN 0.313 nan 8.270 nan 0.000 0.466 460 S N 1.829 117.486 115.700 -0.073 0.000 2.551 460 S HA 0.249 4.719 4.470 -0.000 0.000 0.276 460 S C 0.498 175.033 174.600 -0.109 0.000 1.051 460 S CA -0.172 57.987 58.200 -0.068 0.000 1.377 460 S CB 0.445 63.613 63.200 -0.052 0.000 1.208 460 S HN 0.456 nan 8.310 nan 0.000 0.656 461 K N 0.785 121.088 120.400 -0.163 0.000 2.517 461 K HA 0.153 4.473 4.320 -0.000 0.000 0.210 461 K C 1.692 178.192 176.600 -0.166 0.000 1.166 461 K CA 0.069 56.233 56.287 -0.207 0.000 1.030 461 K CB 0.778 33.042 32.500 -0.393 0.000 0.974 461 K HN 0.112 nan 8.250 nan 0.000 0.585 462 R N 0.945 121.370 120.500 -0.124 0.000 2.198 462 R HA -0.187 4.152 4.340 -0.000 0.000 0.258 462 R C 1.749 177.999 176.300 -0.084 0.000 1.173 462 R CA 2.167 58.209 56.100 -0.097 0.000 0.991 462 R CB -1.575 28.683 30.300 -0.071 0.000 0.879 462 R HN 0.551 nan 8.270 nan 0.000 0.460 463 G N 1.279 110.034 108.800 -0.075 0.000 2.514 463 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.217 463 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.217 463 G C 1.481 176.343 174.900 -0.064 0.000 1.198 463 G CA 1.166 46.230 45.100 -0.059 0.000 0.780 463 G HN 0.785 nan 8.290 nan 0.000 0.565 464 I N -1.129 119.395 120.570 -0.076 0.000 3.812 464 I HA 0.464 4.634 4.170 -0.000 0.000 0.319 464 I C -0.214 175.852 176.117 -0.086 0.000 1.353 464 I CA -0.208 61.050 61.300 -0.070 0.000 1.170 464 I CB -0.265 37.699 38.000 -0.060 0.000 1.057 464 I HN -0.036 nan 8.210 nan 0.000 0.411 465 L N 1.316 122.481 121.223 -0.097 0.000 2.319 465 L HA 0.564 4.904 4.340 -0.000 0.000 0.267 465 L C -0.153 176.660 176.870 -0.094 0.000 1.011 465 L CA -0.616 54.168 54.840 -0.092 0.000 0.818 465 L CB 2.259 44.256 42.059 -0.103 0.000 1.316 465 L HN 0.198 nan 8.230 nan 0.000 0.432 466 T N -0.118 114.384 114.554 -0.086 0.000 2.892 466 T HA 0.526 4.876 4.350 -0.000 0.000 0.311 466 T C -0.465 174.181 174.700 -0.091 0.000 1.033 466 T CA -0.662 61.382 62.100 -0.094 0.000 0.991 466 T CB 0.617 69.423 68.868 -0.102 0.000 0.981 466 T HN 0.254 nan 8.240 nan 0.000 0.457 467 L N 2.824 123.971 121.223 -0.127 0.000 2.371 467 L HA 0.507 4.847 4.340 -0.000 0.000 0.272 467 L C 0.567 177.314 176.870 -0.205 0.000 1.124 467 L CA -0.521 54.207 54.840 -0.186 0.000 0.816 467 L CB 0.824 42.715 42.059 -0.280 0.000 1.129 467 L HN 0.552 nan 8.230 nan 0.000 0.448 468 K N 2.745 123.027 120.400 -0.198 0.000 2.376 468 K HA 0.396 4.716 4.320 -0.000 0.000 0.257 468 K C -1.486 175.017 176.600 -0.163 0.000 0.939 468 K CA -0.627 55.575 56.287 -0.142 0.000 0.809 468 K CB 1.935 34.395 32.500 -0.067 0.000 1.121 468 K HN 0.339 nan 8.250 nan 0.000 0.425 469 Y N 3.208 123.466 120.300 -0.070 0.000 2.404 469 Y HA 0.143 4.693 4.550 -0.000 0.000 0.344 469 Y C -1.486 174.343 175.900 -0.119 0.000 0.970 469 Y CA -1.954 56.090 58.100 -0.094 0.000 1.180 469 Y CB 1.084 39.486 38.460 -0.096 0.000 1.138 469 Y HN 0.549 nan 8.280 nan 0.000 0.510 470 P HA -0.073 nan 4.420 nan 0.000 0.223 470 P C -0.248 176.947 177.300 -0.174 0.000 1.151 470 P CA 1.090 64.116 63.100 -0.124 0.000 0.787 470 P CB 0.426 32.001 31.700 -0.208 0.000 0.788 471 I N 0.792 121.280 120.570 -0.137 0.000 2.312 471 I HA 0.109 4.279 4.170 -0.000 0.000 0.290 471 I C 0.279 176.315 176.117 -0.135 0.000 1.008 471 I CA -0.317 60.891 61.300 -0.154 0.000 1.226 471 I CB 0.907 38.816 38.000 -0.152 0.000 1.371 471 I HN -0.218 nan 8.210 nan 0.000 0.468 472 E N 6.488 126.633 120.200 -0.092 0.000 2.055 472 E HA 0.262 4.612 4.350 -0.000 0.000 0.274 472 E C -0.507 176.112 176.600 0.032 0.000 0.949 472 E CA -0.557 55.807 56.400 -0.060 0.000 0.775 472 E CB 0.483 30.215 29.700 0.055 0.000 1.097 472 E HN 0.565 nan 8.360 nan 0.000 0.404 473 H N 1.835 120.858 119.070 -0.078 0.000 2.741 473 H HA -0.241 4.314 4.556 -0.000 0.000 0.305 473 H C 1.157 176.476 175.328 -0.015 0.000 1.169 473 H CA 1.061 57.075 56.048 -0.058 0.000 1.144 473 H CB -1.442 28.290 29.762 -0.050 0.000 1.397 473 H HN 1.032 nan 8.280 nan 0.000 0.409 474 G N -1.455 107.358 108.800 0.021 0.000 2.217 474 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.246 474 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.246 474 G C 0.087 174.998 174.900 0.018 0.000 0.990 474 G CA 0.106 45.224 45.100 0.029 0.000 0.627 474 G HN 0.408 nan 8.290 nan 0.000 0.522 475 I N 1.679 122.264 120.570 0.024 0.000 2.354 475 I HA 0.438 4.608 4.170 -0.000 0.000 0.292 475 I C 0.918 176.987 176.117 -0.080 0.000 0.989 475 I CA -1.952 59.353 61.300 0.007 0.000 1.188 475 I CB 1.223 39.256 38.000 0.055 0.000 1.342 475 I HN 0.021 nan 8.210 nan 0.000 0.457 476 I N 5.991 126.457 120.570 -0.173 0.000 2.576 476 I HA -0.062 4.108 4.170 -0.000 0.000 0.288 476 I C 1.535 177.363 176.117 -0.481 0.000 1.126 476 I CA 0.325 61.342 61.300 -0.472 0.000 1.362 476 I CB 0.397 37.855 38.000 -0.903 0.000 1.419 476 I HN 0.771 nan 8.210 nan 0.000 0.533 477 T N 0.976 115.321 114.554 -0.349 0.000 3.018 477 T HA 0.032 4.382 4.350 -0.000 0.000 0.246 477 T C 0.816 175.392 174.700 -0.206 0.000 1.026 477 T CA -0.062 61.939 62.100 -0.165 0.000 1.081 477 T CB -0.107 68.729 68.868 -0.053 0.000 0.970 477 T HN 0.507 nan 8.240 nan 0.000 0.475 478 N N 0.135 118.644 118.700 -0.317 0.000 2.817 478 N HA 0.309 5.049 4.740 -0.000 0.000 0.234 478 N C -0.034 175.296 175.510 -0.301 0.000 1.066 478 N CA -0.777 52.151 53.050 -0.204 0.000 0.926 478 N CB 0.361 38.773 38.487 -0.124 0.000 1.176 478 N HN 0.337 nan 8.380 nan 0.000 0.506 479 W N 1.635 122.947 121.300 0.019 0.000 2.333 479 W HA -0.157 4.503 4.660 -0.000 0.000 0.316 479 W C 1.838 178.378 176.519 0.034 0.000 1.215 479 W CA 0.517 57.885 57.345 0.038 0.000 1.278 479 W CB -0.016 29.491 29.460 0.078 0.000 1.154 479 W HN 0.507 nan 8.180 nan 0.000 0.486 480 D N 0.425 120.956 120.400 0.219 0.000 2.106 480 D HA -0.194 4.446 4.640 -0.000 0.000 0.191 480 D C 1.378 177.719 176.300 0.069 0.000 0.997 480 D CA 2.063 56.149 54.000 0.142 0.000 0.834 480 D CB -0.693 40.167 40.800 0.100 0.000 0.956 480 D HN 0.200 nan 8.370 nan 0.000 0.448 481 D N 0.004 120.404 120.400 0.000 0.000 2.178 481 D HA -0.136 4.504 4.640 -0.000 0.000 0.201 481 D C 1.891 178.123 176.300 -0.114 0.000 0.980 481 D CA 0.481 54.452 54.000 -0.049 0.000 0.842 481 D CB -0.259 40.497 40.800 -0.072 0.000 0.948 481 D HN 0.106 nan 8.370 nan 0.000 0.472 482 M N 0.890 120.362 119.600 -0.213 0.000 2.086 482 M HA -0.117 4.362 4.480 -0.000 0.000 0.261 482 M C 1.640 177.736 176.300 -0.341 0.000 1.067 482 M CA 1.541 56.549 55.300 -0.486 0.000 1.116 482 M CB -0.295 31.880 32.600 -0.709 0.000 1.348 482 M HN -0.057 nan 8.290 nan 0.000 0.407 483 E N -0.312 119.925 120.200 0.061 0.000 2.086 483 E HA -0.266 4.084 4.350 -0.000 0.000 0.200 483 E C 2.036 178.880 176.600 0.406 0.000 1.012 483 E CA 1.256 57.925 56.400 0.449 0.000 0.812 483 E CB -0.309 29.634 29.700 0.404 0.000 0.743 483 E HN 0.395 nan 8.360 nan 0.000 0.453 484 K N 0.782 121.296 120.400 0.190 0.000 2.000 484 K HA -0.196 4.124 4.320 -0.000 0.000 0.218 484 K C 2.191 178.932 176.600 0.235 0.000 1.053 484 K CA 1.059 57.450 56.287 0.175 0.000 0.946 484 K CB -0.706 31.825 32.500 0.052 0.000 0.723 484 K HN 0.154 nan 8.250 nan 0.000 0.446 485 I N 0.102 120.706 120.570 0.057 0.000 2.091 485 I HA -0.344 3.826 4.170 -0.000 0.000 0.240 485 I C 2.452 178.684 176.117 0.192 0.000 1.046 485 I CA 1.619 62.942 61.300 0.038 0.000 1.306 485 I CB -1.194 36.663 38.000 -0.238 0.000 1.018 485 I HN 0.301 nan 8.210 nan 0.000 0.404 486 W N 0.446 121.821 121.300 0.125 0.000 2.363 486 W HA -0.207 4.453 4.660 -0.000 0.000 0.296 486 W C 2.757 179.260 176.519 -0.026 0.000 1.212 486 W CA 1.421 58.670 57.345 -0.159 0.000 1.260 486 W CB -1.553 27.707 29.460 -0.333 0.000 1.131 486 W HN 0.410 nan 8.180 nan 0.000 0.530 487 H N -0.983 118.469 119.070 0.636 0.000 2.267 487 H HA -0.234 4.322 4.556 -0.000 0.000 0.297 487 H C 2.537 178.173 175.328 0.514 0.000 1.080 487 H CA 2.726 59.260 56.048 0.810 0.000 1.278 487 H CB -0.862 29.285 29.762 0.641 0.000 1.365 487 H HN -0.025 nan 8.280 nan 0.000 0.489 488 H N -0.173 119.097 119.070 0.334 0.000 2.289 488 H HA -0.153 4.403 4.556 -0.000 0.000 0.296 488 H C 1.795 177.082 175.328 -0.068 0.000 1.091 488 H CA 2.355 58.447 56.048 0.073 0.000 1.274 488 H CB -0.442 29.279 29.762 -0.069 0.000 1.364 488 H HN 0.486 nan 8.280 nan 0.000 0.490 489 T N 0.999 115.636 114.554 0.138 0.000 2.624 489 T HA -0.206 4.144 4.350 -0.000 0.000 0.268 489 T C 2.047 176.684 174.700 -0.105 0.000 1.041 489 T CA 1.954 64.094 62.100 0.067 0.000 1.159 489 T CB -0.818 68.135 68.868 0.142 0.000 0.863 489 T HN 0.256 nan 8.240 nan 0.000 0.434 490 F N 0.182 120.076 119.950 -0.093 0.000 2.000 490 F HA -0.068 4.458 4.527 -0.000 0.000 0.295 490 F C 2.358 177.981 175.800 -0.295 0.000 1.159 490 F CA 1.280 59.101 58.000 -0.299 0.000 1.171 490 F CB -0.656 38.015 39.000 -0.549 0.000 0.971 490 F HN 0.118 nan 8.300 nan 0.000 0.479 491 Y N 0.107 120.449 120.300 0.070 0.000 2.497 491 Y HA -0.169 4.381 4.550 -0.000 0.000 0.292 491 Y C 1.648 177.471 175.900 -0.128 0.000 1.137 491 Y CA 0.812 58.861 58.100 -0.085 0.000 1.285 491 Y CB -0.297 38.019 38.460 -0.240 0.000 0.991 491 Y HN 0.263 nan 8.280 nan 0.000 0.556 492 N N -2.731 115.917 118.700 -0.086 0.000 2.036 492 N HA -0.018 4.722 4.740 -0.000 0.000 0.228 492 N C 0.741 176.076 175.510 -0.291 0.000 1.368 492 N CA 0.277 53.202 53.050 -0.207 0.000 0.846 492 N CB -0.003 38.299 38.487 -0.307 0.000 1.145 492 N HN 0.025 nan 8.380 nan 0.000 0.502 493 E N 0.349 120.387 120.200 -0.270 0.000 2.330 493 E HA 0.332 4.682 4.350 -0.000 0.000 0.200 493 E C 1.404 177.975 176.600 -0.048 0.000 0.922 493 E CA 0.305 56.604 56.400 -0.169 0.000 0.935 493 E CB 0.683 30.300 29.700 -0.137 0.000 0.917 493 E HN 0.304 nan 8.360 nan 0.000 0.491 494 L N -0.452 120.741 121.223 -0.050 0.000 2.575 494 L HA 0.209 4.548 4.340 -0.000 0.000 0.228 494 L C 1.040 177.940 176.870 0.050 0.000 1.075 494 L CA 0.559 55.387 54.840 -0.021 0.000 0.867 494 L CB 0.046 42.014 42.059 -0.151 0.000 1.097 494 L HN 0.007 nan 8.230 nan 0.000 0.485 495 R N 0.924 121.436 120.500 0.020 0.000 3.267 495 R HA -0.100 4.240 4.340 -0.000 0.000 0.254 495 R C -0.265 176.071 176.300 0.060 0.000 0.993 495 R CA 0.991 57.123 56.100 0.053 0.000 0.670 495 R CB -3.340 26.992 30.300 0.055 0.000 1.125 495 R HN 0.376 nan 8.270 nan 0.000 0.434 496 V N -4.131 115.785 119.914 0.003 0.000 3.155 496 V HA 1.010 5.130 4.120 -0.000 0.000 0.313 496 V C 0.515 176.530 176.094 -0.131 0.000 1.162 496 V CA -0.897 61.374 62.300 -0.047 0.000 1.048 496 V CB 2.400 34.106 31.823 -0.196 0.000 1.092 496 V HN 1.740 nan 8.190 nan 0.000 0.447 497 A N 1.755 124.543 122.820 -0.053 0.000 2.294 497 A HA 0.743 5.063 4.320 -0.000 0.000 0.316 497 A C -1.415 176.038 177.584 -0.217 0.000 1.359 497 A CA -1.564 50.422 52.037 -0.086 0.000 0.956 497 A CB 0.447 19.483 19.000 0.061 0.000 1.155 497 A HN 0.779 nan 8.150 nan 0.000 0.544 498 P HA -0.182 nan 4.420 nan 0.000 0.216 498 P C 0.640 177.736 177.300 -0.340 0.000 1.150 498 P CA 1.341 63.950 63.100 -0.819 0.000 0.837 498 P CB 0.236 31.117 31.700 -1.364 0.000 0.786 499 E N 0.148 120.233 120.200 -0.191 0.000 2.331 499 E HA -0.085 4.265 4.350 -0.000 0.000 0.199 499 E C 1.465 178.011 176.600 -0.090 0.000 1.008 499 E CA 1.570 57.913 56.400 -0.095 0.000 0.843 499 E CB -0.958 28.724 29.700 -0.030 0.000 0.761 499 E HN 0.466 nan 8.360 nan 0.000 0.507 500 E N 0.515 120.669 120.200 -0.077 0.000 3.646 500 E HA 0.313 4.663 4.350 -0.000 0.000 0.211 500 E C -1.018 175.406 176.600 -0.294 0.000 1.034 500 E CA -0.524 55.794 56.400 -0.136 0.000 1.341 500 E CB -0.309 29.330 29.700 -0.102 0.000 1.202 500 E HN 0.341 nan 8.360 nan 0.000 0.447 501 H N -0.348 118.625 119.070 -0.163 0.000 3.287 501 H HA 0.335 4.891 4.556 -0.000 0.000 0.330 501 H C -2.981 172.207 175.328 -0.233 0.000 1.064 501 H CA -1.461 54.497 56.048 -0.150 0.000 1.544 501 H CB 2.106 31.821 29.762 -0.078 0.000 1.918 501 H HN 0.179 nan 8.280 nan 0.000 0.477 502 P HA 0.044 nan 4.420 nan 0.000 0.266 502 P C -0.499 176.594 177.300 -0.345 0.000 1.195 502 P CA 0.193 62.941 63.100 -0.586 0.000 0.768 502 P CB 0.805 31.826 31.700 -1.132 0.000 0.838 503 T N 3.412 117.854 114.554 -0.187 0.000 2.861 503 T HA 0.462 4.812 4.350 -0.000 0.000 0.287 503 T C -0.813 174.110 174.700 0.373 0.000 1.003 503 T CA -0.392 61.758 62.100 0.082 0.000 0.977 503 T CB 0.763 69.618 68.868 -0.022 0.000 0.996 503 T HN 0.116 nan 8.240 nan 0.000 0.448 504 L N 4.602 126.021 121.223 0.327 0.000 2.280 504 L HA 0.605 4.945 4.340 -0.000 0.000 0.287 504 L C -1.257 175.644 176.870 0.053 0.000 1.023 504 L CA -0.424 54.571 54.840 0.259 0.000 0.819 504 L CB 0.233 42.397 42.059 0.176 0.000 1.212 504 L HN 0.572 nan 8.230 nan 0.000 0.420 505 L N 3.800 125.038 121.223 0.026 0.000 2.331 505 L HA 0.639 4.979 4.340 -0.000 0.000 0.275 505 L C 0.553 177.423 176.870 -0.001 0.000 1.022 505 L CA -0.749 54.073 54.840 -0.031 0.000 0.812 505 L CB 1.968 43.965 42.059 -0.105 0.000 1.257 505 L HN 0.665 nan 8.230 nan 0.000 0.435 506 T N -1.568 112.991 114.554 0.009 0.000 2.902 506 T HA 0.510 4.860 4.350 -0.000 0.000 0.280 506 T C -0.412 174.297 174.700 0.014 0.000 0.992 506 T CA -0.649 61.448 62.100 -0.005 0.000 1.015 506 T CB 2.469 71.332 68.868 -0.008 0.000 1.044 506 T HN 0.703 nan 8.240 nan 0.000 0.520 507 E N -0.619 119.573 120.200 -0.012 0.000 2.433 507 E HA 0.593 4.943 4.350 -0.000 0.000 0.273 507 E C -1.413 175.163 176.600 -0.041 0.000 0.950 507 E CA -1.340 55.058 56.400 -0.004 0.000 0.796 507 E CB 2.264 31.958 29.700 -0.010 0.000 1.330 507 E HN 0.968 nan 8.360 nan 0.000 0.455 508 A N 2.079 124.874 122.820 -0.042 0.000 2.306 508 A HA 0.598 4.918 4.320 -0.000 0.000 0.330 508 A C -2.509 174.965 177.584 -0.184 0.000 1.146 508 A CA -1.641 50.328 52.037 -0.112 0.000 0.827 508 A CB 0.751 19.720 19.000 -0.051 0.000 1.178 508 A HN 0.334 nan 8.150 nan 0.000 0.490 509 P HA 0.265 nan 4.420 nan 0.000 0.261 509 P C -0.076 177.091 177.300 -0.221 0.000 1.203 509 P CA 0.750 63.625 63.100 -0.375 0.000 0.767 509 P CB 0.051 31.357 31.700 -0.657 0.000 0.785 510 L N 0.229 121.392 121.223 -0.099 0.000 4.447 510 L HA -0.234 4.106 4.340 -0.000 0.000 0.400 510 L C 0.440 177.316 176.870 0.010 0.000 1.110 510 L CA -0.187 54.638 54.840 -0.024 0.000 1.010 510 L CB -1.828 40.234 42.059 0.006 0.000 2.154 510 L HN 0.415 nan 8.230 nan 0.000 0.685 511 N N 2.093 120.797 118.700 0.007 0.000 2.454 511 N HA 0.227 4.966 4.740 -0.000 0.000 0.260 511 N C -2.024 173.531 175.510 0.075 0.000 1.218 511 N CA -0.719 52.361 53.050 0.051 0.000 0.904 511 N CB 0.761 39.281 38.487 0.054 0.000 1.065 511 N HN -0.009 nan 8.380 nan 0.000 0.462 512 P HA 0.016 nan 4.420 nan 0.000 0.268 512 P C 0.150 177.523 177.300 0.121 0.000 1.204 512 P CA -0.023 63.133 63.100 0.094 0.000 0.768 512 P CB 0.729 32.493 31.700 0.105 0.000 0.842 513 K N 2.383 122.835 120.400 0.086 0.000 2.059 513 K HA -0.243 4.077 4.320 -0.000 0.000 0.212 513 K C 1.951 178.678 176.600 0.212 0.000 1.050 513 K CA 2.187 58.555 56.287 0.134 0.000 0.927 513 K CB -0.709 31.736 32.500 -0.092 0.000 0.714 513 K HN 0.521 nan 8.250 nan 0.000 0.447 514 A N 1.902 124.802 122.820 0.134 0.000 1.892 514 A HA -0.281 4.039 4.320 -0.000 0.000 0.218 514 A C 1.984 179.648 177.584 0.135 0.000 1.188 514 A CA 1.924 54.028 52.037 0.111 0.000 0.631 514 A CB -0.967 18.074 19.000 0.068 0.000 0.822 514 A HN 0.452 nan 8.150 nan 0.000 0.447 515 N N -0.563 118.270 118.700 0.220 0.000 2.023 515 N HA -0.299 4.441 4.740 -0.000 0.000 0.200 515 N C 2.162 177.905 175.510 0.387 0.000 1.048 515 N CA 2.240 55.530 53.050 0.400 0.000 0.872 515 N CB -0.269 38.430 38.487 0.354 0.000 1.070 515 N HN 0.612 nan 8.380 nan 0.000 0.441 516 R N 1.126 121.796 120.500 0.283 0.000 2.105 516 R HA -0.126 4.214 4.340 -0.000 0.000 0.239 516 R C 1.792 178.188 176.300 0.161 0.000 1.135 516 R CA 1.592 57.828 56.100 0.227 0.000 0.967 516 R CB -0.202 30.190 30.300 0.153 0.000 0.861 516 R HN 0.418 nan 8.270 nan 0.000 0.442 517 E N 0.282 120.563 120.200 0.136 0.000 2.077 517 E HA -0.210 4.140 4.350 -0.000 0.000 0.193 517 E C 2.392 179.032 176.600 0.067 0.000 0.989 517 E CA 1.949 58.400 56.400 0.085 0.000 0.800 517 E CB -0.073 29.692 29.700 0.108 0.000 0.746 517 E HN 0.552 nan 8.360 nan 0.000 0.452 518 K N 1.098 121.478 120.400 -0.034 0.000 1.991 518 K HA -0.206 4.114 4.320 -0.000 0.000 0.212 518 K C 1.814 178.441 176.600 0.045 0.000 1.049 518 K CA 1.788 57.938 56.287 -0.228 0.000 0.932 518 K CB -1.078 30.810 32.500 -1.019 0.000 0.717 518 K HN 0.083 nan 8.250 nan 0.000 0.441 519 M N 1.041 120.808 119.600 0.278 0.000 2.405 519 M HA -0.283 4.197 4.480 -0.000 0.000 0.256 519 M C 2.392 178.796 176.300 0.174 0.000 1.067 519 M CA 3.189 58.748 55.300 0.431 0.000 1.073 519 M CB -0.660 32.158 32.600 0.363 0.000 1.273 519 M HN 0.608 nan 8.290 nan 0.000 0.443 520 T N -0.607 114.028 114.554 0.135 0.000 2.529 520 T HA -0.335 4.015 4.350 -0.000 0.000 0.261 520 T C 1.508 176.315 174.700 0.178 0.000 1.110 520 T CA 1.980 64.167 62.100 0.145 0.000 1.192 520 T CB -0.737 68.253 68.868 0.203 0.000 0.864 520 T HN 0.571 nan 8.240 nan 0.000 0.407 521 Q N 0.452 120.377 119.800 0.209 0.000 2.142 521 Q HA -0.206 4.134 4.340 -0.000 0.000 0.213 521 Q C 2.256 178.357 176.000 0.169 0.000 1.004 521 Q CA 1.928 57.856 55.803 0.208 0.000 0.883 521 Q CB -0.498 28.351 28.738 0.184 0.000 0.939 521 Q HN 0.604 nan 8.270 nan 0.000 0.413 522 I N -0.367 120.324 120.570 0.202 0.000 2.076 522 I HA -0.341 3.829 4.170 -0.000 0.000 0.237 522 I C 2.389 178.686 176.117 0.299 0.000 1.059 522 I CA 1.136 62.617 61.300 0.302 0.000 1.317 522 I CB -0.459 37.837 38.000 0.494 0.000 1.037 522 I HN 0.398 nan 8.210 nan 0.000 0.398 523 M N 0.252 119.917 119.600 0.110 0.000 2.147 523 M HA -0.296 4.184 4.480 -0.000 0.000 0.253 523 M C 2.381 178.642 176.300 -0.064 0.000 1.075 523 M CA 2.185 57.437 55.300 -0.080 0.000 1.085 523 M CB -1.584 30.744 32.600 -0.452 0.000 1.305 523 M HN 0.159 nan 8.290 nan 0.000 0.409 524 F N 0.107 119.988 119.950 -0.115 0.000 2.084 524 F HA -0.175 4.352 4.527 -0.000 0.000 0.296 524 F C 2.538 178.276 175.800 -0.103 0.000 1.111 524 F CA 1.258 59.108 58.000 -0.250 0.000 1.224 524 F CB -0.350 38.146 39.000 -0.840 0.000 0.991 524 F HN 0.274 nan 8.300 nan 0.000 0.471 525 E N -0.274 120.011 120.200 0.141 0.000 2.011 525 E HA -0.117 4.233 4.350 -0.000 0.000 0.191 525 E C 2.142 178.782 176.600 0.067 0.000 0.980 525 E CA 1.752 58.224 56.400 0.119 0.000 0.814 525 E CB -0.881 28.895 29.700 0.128 0.000 0.775 525 E HN 0.240 nan 8.360 nan 0.000 0.454 526 T N 0.875 115.463 114.554 0.056 0.000 2.737 526 T HA -0.153 4.197 4.350 -0.000 0.000 0.269 526 T C 1.373 175.822 174.700 -0.417 0.000 1.040 526 T CA 1.483 63.488 62.100 -0.159 0.000 1.142 526 T CB -0.228 68.553 68.868 -0.146 0.000 0.861 526 T HN 0.101 nan 8.240 nan 0.000 0.456 527 F N 0.279 120.258 119.950 0.048 0.000 2.728 527 F HA 0.379 4.906 4.527 -0.000 0.000 0.314 527 F C 0.922 176.642 175.800 -0.132 0.000 1.094 527 F CA -0.731 57.232 58.000 -0.061 0.000 1.217 527 F CB -0.236 38.648 39.000 -0.193 0.000 1.056 527 F HN 0.012 nan 8.300 nan 0.000 0.577 528 N N 1.448 120.200 118.700 0.086 0.000 2.727 528 N HA -0.152 4.588 4.740 -0.000 0.000 0.249 528 N C -0.136 175.351 175.510 -0.038 0.000 1.048 528 N CA 0.382 53.460 53.050 0.046 0.000 0.714 528 N CB -1.519 36.991 38.487 0.039 0.000 0.959 528 N HN 0.213 nan 8.380 nan 0.000 0.544 529 V N -1.572 118.244 119.914 -0.164 0.000 2.788 529 V HA 0.062 4.182 4.120 -0.000 0.000 0.307 529 V C -0.394 175.599 176.094 -0.169 0.000 1.069 529 V CA -0.770 61.371 62.300 -0.266 0.000 1.173 529 V CB 0.569 32.130 31.823 -0.437 0.000 0.925 529 V HN 0.008 nan 8.190 nan 0.000 0.492 530 P HA 0.019 nan 4.420 nan 0.000 0.215 530 P C 0.417 177.730 177.300 0.022 0.000 1.153 530 P CA 2.284 65.346 63.100 -0.062 0.000 0.853 530 P CB 0.227 31.844 31.700 -0.138 0.000 0.788 531 A N -1.397 121.348 122.820 -0.124 0.000 2.606 531 A HA 0.763 5.082 4.320 -0.000 0.000 0.293 531 A C -0.837 176.657 177.584 -0.150 0.000 1.082 531 A CA -0.614 51.422 52.037 -0.002 0.000 0.685 531 A CB 1.548 20.510 19.000 -0.063 0.000 1.284 531 A HN 0.089 nan 8.150 nan 0.000 0.408 532 M N 0.695 120.403 119.600 0.180 0.000 2.716 532 M HA 0.834 5.314 4.480 -0.000 0.000 0.278 532 M C -2.301 174.409 176.300 0.684 0.000 1.281 532 M CA -0.510 54.962 55.300 0.287 0.000 0.814 532 M CB 2.238 34.664 32.600 -0.291 0.000 1.719 532 M HN 1.199 nan 8.290 nan 0.000 0.457 533 Y N 0.264 120.771 120.300 0.344 0.000 2.641 533 Y HA 0.637 5.186 4.550 -0.000 0.000 0.333 533 Y C -2.134 173.801 175.900 0.058 0.000 1.174 533 Y CA -0.559 57.605 58.100 0.106 0.000 1.057 533 Y CB 1.827 40.181 38.460 -0.177 0.000 1.322 533 Y HN 0.499 nan 8.280 nan 0.000 0.457 534 V N 3.650 123.181 119.914 -0.639 0.000 2.569 534 V HA 0.913 5.033 4.120 -0.000 0.000 0.301 534 V C -0.655 175.224 176.094 -0.359 0.000 1.044 534 V CA -0.266 61.849 62.300 -0.309 0.000 0.874 534 V CB 1.065 32.758 31.823 -0.217 0.000 1.002 534 V HN 0.960 nan 8.190 nan 0.000 0.424 535 A N 4.870 127.672 122.820 -0.029 0.000 2.384 535 A HA 0.939 5.258 4.320 -0.000 0.000 0.312 535 A C -0.707 176.845 177.584 -0.052 0.000 1.113 535 A CA -0.794 51.261 52.037 0.029 0.000 0.779 535 A CB 1.248 20.306 19.000 0.097 0.000 1.307 535 A HN 0.778 nan 8.150 nan 0.000 0.436 536 I N 1.934 122.458 120.570 -0.077 0.000 2.416 536 I HA 0.052 4.222 4.170 -0.000 0.000 0.288 536 I C 1.371 177.413 176.117 -0.124 0.000 1.051 536 I CA -0.091 61.150 61.300 -0.099 0.000 1.375 536 I CB 1.138 39.075 38.000 -0.103 0.000 1.407 536 I HN 0.897 nan 8.210 nan 0.000 0.516 537 Q N 4.912 124.650 119.800 -0.103 0.000 2.012 537 Q HA -0.304 4.036 4.340 -0.000 0.000 0.211 537 Q C 2.306 178.248 176.000 -0.095 0.000 1.009 537 Q CA 2.417 58.167 55.803 -0.089 0.000 0.866 537 Q CB -0.313 28.387 28.738 -0.064 0.000 0.945 537 Q HN 0.913 nan 8.270 nan 0.000 0.414 538 A N 0.375 123.136 122.820 -0.098 0.000 1.948 538 A HA -0.201 4.119 4.320 -0.000 0.000 0.220 538 A C 2.393 179.925 177.584 -0.087 0.000 1.177 538 A CA 1.804 53.794 52.037 -0.079 0.000 0.636 538 A CB -0.950 17.999 19.000 -0.086 0.000 0.815 538 A HN 0.244 nan 8.150 nan 0.000 0.449 539 V N 0.177 120.014 119.914 -0.129 0.000 2.255 539 V HA -0.305 3.815 4.120 -0.000 0.000 0.247 539 V C 2.586 178.519 176.094 -0.268 0.000 1.051 539 V CA 2.149 64.342 62.300 -0.177 0.000 1.018 539 V CB -0.869 30.806 31.823 -0.247 0.000 0.641 539 V HN 0.612 nan 8.190 nan 0.000 0.445 540 L N -0.132 120.910 121.223 -0.302 0.000 2.043 540 L HA -0.213 4.127 4.340 -0.000 0.000 0.212 540 L C 2.631 179.435 176.870 -0.109 0.000 1.075 540 L CA 1.855 56.524 54.840 -0.286 0.000 0.752 540 L CB -0.878 41.044 42.059 -0.228 0.000 0.891 540 L HN 0.293 nan 8.230 nan 0.000 0.432 541 S N 0.036 115.699 115.700 -0.063 0.000 2.383 541 S HA -0.199 4.271 4.470 -0.000 0.000 0.229 541 S C 1.846 176.466 174.600 0.032 0.000 1.030 541 S CA 1.521 59.718 58.200 -0.003 0.000 1.002 541 S CB -0.344 62.854 63.200 -0.004 0.000 0.829 541 S HN 0.252 nan 8.310 nan 0.000 0.467 542 L N 0.440 121.691 121.223 0.047 0.000 2.005 542 L HA -0.013 4.327 4.340 -0.000 0.000 0.207 542 L C 1.934 178.920 176.870 0.194 0.000 1.072 542 L CA 1.775 56.680 54.840 0.109 0.000 0.744 542 L CB -0.928 41.213 42.059 0.136 0.000 0.895 542 L HN 0.203 nan 8.230 nan 0.000 0.433 543 Y N 0.307 120.582 120.300 -0.043 0.000 2.151 543 Y HA -0.166 4.384 4.550 -0.000 0.000 0.284 543 Y C 2.424 178.297 175.900 -0.044 0.000 1.166 543 Y CA 0.859 58.929 58.100 -0.050 0.000 1.163 543 Y CB -1.350 37.063 38.460 -0.078 0.000 0.974 543 Y HN 0.308 nan 8.280 nan 0.000 0.511 544 A N -0.747 122.158 122.820 0.141 0.000 2.247 544 A HA 0.068 4.388 4.320 -0.000 0.000 0.205 544 A C 1.612 179.230 177.584 0.056 0.000 1.261 544 A CA 1.167 53.249 52.037 0.074 0.000 0.853 544 A CB -0.925 18.108 19.000 0.055 0.000 0.793 544 A HN 0.416 nan 8.150 nan 0.000 0.487 545 S N -4.278 111.453 115.700 0.052 0.000 2.728 545 S HA 0.470 4.940 4.470 -0.000 0.000 0.257 545 S C 1.301 175.908 174.600 0.011 0.000 1.060 545 S CA 0.843 59.061 58.200 0.030 0.000 1.126 545 S CB 0.259 63.477 63.200 0.030 0.000 1.099 545 S HN 1.698 nan 8.310 nan 0.000 0.617 546 G N 1.906 110.707 108.800 0.001 0.000 2.475 546 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.209 546 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.209 546 G C 0.194 175.054 174.900 -0.066 0.000 1.127 546 G CA -0.311 44.768 45.100 -0.035 0.000 0.681 546 G HN 0.554 nan 8.290 nan 0.000 0.517 547 R N 0.573 121.050 120.500 -0.038 0.000 2.817 547 R HA 0.467 4.807 4.340 -0.000 0.000 0.264 547 R C 1.617 177.866 176.300 -0.086 0.000 1.009 547 R CA 1.318 57.387 56.100 -0.051 0.000 1.133 547 R CB 0.398 30.688 30.300 -0.018 0.000 1.013 547 R HN 0.469 nan 8.270 nan 0.000 0.453 548 T N -1.875 112.617 114.554 -0.102 0.000 2.969 548 T HA 0.199 4.549 4.350 -0.000 0.000 0.258 548 T C -0.060 174.631 174.700 -0.015 0.000 0.962 548 T CA 0.231 62.255 62.100 -0.125 0.000 0.903 548 T CB 0.487 69.254 68.868 -0.168 0.000 1.177 548 T HN 0.474 nan 8.240 nan 0.000 0.511 549 T N 0.473 114.990 114.554 -0.063 0.000 2.916 549 T HA 0.736 5.086 4.350 -0.000 0.000 0.305 549 T C -0.304 174.355 174.700 -0.068 0.000 1.119 549 T CA 0.002 62.052 62.100 -0.084 0.000 1.008 549 T CB 1.694 70.391 68.868 -0.284 0.000 1.129 549 T HN 0.655 nan 8.240 nan 0.000 0.480 550 G N 0.920 109.692 108.800 -0.048 0.000 2.351 550 G HA2 0.429 4.389 3.960 -0.000 0.000 0.279 550 G HA3 0.429 4.389 3.960 -0.000 0.000 0.279 550 G C -2.175 172.698 174.900 -0.046 0.000 1.297 550 G CA -0.599 44.474 45.100 -0.045 0.000 0.886 550 G HN 0.893 nan 8.290 nan 0.000 0.493 551 I N 0.543 121.080 120.570 -0.054 0.000 2.534 551 I HA 0.601 4.771 4.170 -0.000 0.000 0.286 551 I C -0.739 175.347 176.117 -0.052 0.000 1.094 551 I CA -0.908 60.350 61.300 -0.069 0.000 1.055 551 I CB 1.659 39.593 38.000 -0.110 0.000 1.225 551 I HN 0.447 nan 8.210 nan 0.000 0.435 552 V N 7.239 127.126 119.914 -0.045 0.000 2.644 552 V HA 0.419 4.539 4.120 -0.000 0.000 0.295 552 V C -0.375 175.700 176.094 -0.031 0.000 1.053 552 V CA -0.686 61.596 62.300 -0.030 0.000 0.987 552 V CB 1.556 33.364 31.823 -0.024 0.000 1.006 552 V HN 0.537 nan 8.190 nan 0.000 0.472 553 L N 3.955 125.165 121.223 -0.021 0.000 2.319 553 L HA 0.641 4.981 4.340 -0.000 0.000 0.281 553 L C -0.794 176.072 176.870 -0.007 0.000 1.005 553 L CA -0.052 54.774 54.840 -0.022 0.000 0.828 553 L CB 1.203 43.245 42.059 -0.027 0.000 1.227 553 L HN 0.776 nan 8.230 nan 0.000 0.415 554 D N 3.111 123.513 120.400 0.005 0.000 2.421 554 D HA 0.231 4.871 4.640 -0.000 0.000 0.254 554 D C -1.433 174.878 176.300 0.019 0.000 1.238 554 D CA 0.044 54.054 54.000 0.017 0.000 0.919 554 D CB 1.500 42.318 40.800 0.030 0.000 1.152 554 D HN 0.428 nan 8.370 nan 0.000 0.552 555 S N 2.608 118.311 115.700 0.004 0.000 2.528 555 S HA 0.637 5.107 4.470 -0.000 0.000 0.303 555 S C 0.523 175.123 174.600 -0.001 0.000 1.123 555 S CA -0.411 57.787 58.200 -0.004 0.000 1.138 555 S CB 0.572 63.770 63.200 -0.003 0.000 0.984 555 S HN 0.525 nan 8.310 nan 0.000 0.474 556 G N 2.846 111.642 108.800 -0.006 0.000 3.372 556 G HA2 0.154 4.114 3.960 -0.000 0.000 0.178 556 G HA3 0.154 4.114 3.960 -0.000 0.000 0.178 556 G C 0.382 175.257 174.900 -0.041 0.000 1.817 556 G CA 0.265 45.353 45.100 -0.020 0.000 0.996 556 G HN 0.617 nan 8.290 nan 0.000 0.559 557 D N -1.899 118.459 120.400 -0.071 0.000 2.525 557 D HA 0.140 4.780 4.640 -0.000 0.000 0.248 557 D C 2.169 178.377 176.300 -0.153 0.000 1.000 557 D CA 0.996 54.930 54.000 -0.110 0.000 0.923 557 D CB 0.053 40.767 40.800 -0.143 0.000 1.101 557 D HN 0.360 nan 8.370 nan 0.000 0.493 558 G N -0.193 108.507 108.800 -0.167 0.000 3.159 558 G HA2 0.404 4.364 3.960 -0.000 0.000 0.232 558 G HA3 0.404 4.364 3.960 -0.000 0.000 0.232 558 G C -0.246 174.596 174.900 -0.097 0.000 1.116 558 G CA 0.181 45.144 45.100 -0.229 0.000 0.767 558 G HN 0.232 nan 8.290 nan 0.000 0.547 559 V N -0.541 119.350 119.914 -0.038 0.000 3.002 559 V HA 0.461 4.581 4.120 -0.000 0.000 0.259 559 V C -1.663 174.405 176.094 -0.044 0.000 1.748 559 V CA -0.605 61.679 62.300 -0.026 0.000 0.954 559 V CB 1.853 33.680 31.823 0.007 0.000 1.323 559 V HN 0.017 nan 8.190 nan 0.000 0.458 560 T N 5.017 119.493 114.554 -0.130 0.000 2.770 560 T HA 0.720 5.070 4.350 -0.000 0.000 0.283 560 T C -0.903 173.673 174.700 -0.206 0.000 0.988 560 T CA -0.085 61.947 62.100 -0.114 0.000 0.957 560 T CB 0.800 69.591 68.868 -0.127 0.000 0.930 560 T HN 0.782 nan 8.240 nan 0.000 0.443 561 H N 1.518 120.548 119.070 -0.067 0.000 2.710 561 H HA 0.544 5.100 4.556 -0.000 0.000 0.361 561 H C -0.084 175.191 175.328 -0.088 0.000 1.175 561 H CA -0.862 55.140 56.048 -0.076 0.000 1.206 561 H CB 1.256 30.979 29.762 -0.065 0.000 1.750 561 H HN 0.355 nan 8.280 nan 0.000 0.553 562 N N 1.147 119.881 118.700 0.058 0.000 2.531 562 N HA 0.260 5.000 4.740 -0.000 0.000 0.268 562 N C -1.592 173.892 175.510 -0.043 0.000 1.023 562 N CA -0.237 52.796 53.050 -0.028 0.000 0.896 562 N CB 2.039 40.479 38.487 -0.078 0.000 1.233 562 N HN 0.155 nan 8.380 nan 0.000 0.512 563 V N 4.273 124.152 119.914 -0.059 0.000 2.380 563 V HA 0.415 4.535 4.120 -0.000 0.000 0.286 563 V C -2.303 173.731 176.094 -0.100 0.000 1.015 563 V CA -1.608 60.637 62.300 -0.093 0.000 0.834 563 V CB 1.893 33.656 31.823 -0.101 0.000 1.009 563 V HN 0.426 nan 8.190 nan 0.000 0.428 564 P HA 0.613 nan 4.420 nan 0.000 0.288 564 P C -0.894 176.353 177.300 -0.088 0.000 1.267 564 P CA -0.373 62.665 63.100 -0.103 0.000 0.815 564 P CB 1.557 33.182 31.700 -0.125 0.000 0.989 565 I N 2.799 123.355 120.570 -0.024 0.000 2.534 565 I HA 0.357 4.527 4.170 -0.000 0.000 0.288 565 I C -0.806 175.393 176.117 0.137 0.000 1.077 565 I CA -0.851 60.470 61.300 0.034 0.000 1.051 565 I CB 2.149 40.181 38.000 0.054 0.000 1.234 565 I HN 0.312 nan 8.210 nan 0.000 0.425 566 Y N 4.398 124.752 120.300 0.091 0.000 2.364 566 Y HA 0.475 5.025 4.550 -0.000 0.000 0.340 566 Y C 0.919 176.912 175.900 0.154 0.000 0.975 566 Y CA -0.034 58.136 58.100 0.117 0.000 1.089 566 Y CB 1.719 40.257 38.460 0.130 0.000 1.192 566 Y HN 0.822 nan 8.280 nan 0.000 0.454 567 E N 2.734 123.176 120.200 0.402 0.000 2.403 567 E HA -0.208 4.141 4.350 -0.000 0.000 0.241 567 E C 0.820 177.577 176.600 0.262 0.000 1.201 567 E CA 1.316 57.910 56.400 0.322 0.000 0.721 567 E CB -2.493 27.486 29.700 0.466 0.000 1.245 567 E HN 2.166 nan 8.360 nan 0.000 0.392 568 G N -2.456 106.496 108.800 0.253 0.000 2.160 568 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.244 568 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.244 568 G C -0.052 175.078 174.900 0.383 0.000 1.022 568 G CA 0.806 46.119 45.100 0.355 0.000 0.741 568 G HN 2.069 nan 8.290 nan 0.000 0.508 569 Y N 0.619 121.028 120.300 0.182 0.000 2.391 569 Y HA 0.695 5.245 4.550 -0.000 0.000 0.341 569 Y C 0.138 176.099 175.900 0.102 0.000 0.965 569 Y CA -1.020 57.159 58.100 0.131 0.000 1.067 569 Y CB 1.482 40.013 38.460 0.119 0.000 1.199 569 Y HN 0.706 nan 8.280 nan 0.000 0.450 570 A N 5.964 128.455 122.820 -0.548 0.000 2.371 570 A HA 0.533 4.853 4.320 -0.000 0.000 0.257 570 A C -1.102 175.898 177.584 -0.972 0.000 1.089 570 A CA -0.486 51.213 52.037 -0.564 0.000 0.794 570 A CB 0.065 18.849 19.000 -0.360 0.000 1.029 570 A HN 0.811 nan 8.150 nan 0.000 0.488 571 L N 4.470 125.390 121.223 -0.504 0.000 2.321 571 L HA 0.282 4.622 4.340 -0.000 0.000 0.272 571 L C -1.300 175.405 176.870 -0.274 0.000 1.050 571 L CA -1.638 52.974 54.840 -0.380 0.000 0.893 571 L CB 1.436 43.326 42.059 -0.281 0.000 1.272 571 L HN 0.616 nan 8.230 nan 0.000 0.435 572 P HA -0.309 nan 4.420 nan 0.000 0.219 572 P C 1.359 178.653 177.300 -0.009 0.000 1.161 572 P CA 1.925 65.001 63.100 -0.038 0.000 0.909 572 P CB -0.216 31.514 31.700 0.050 0.000 0.793 573 H N 0.130 119.173 119.070 -0.046 0.000 2.387 573 H HA 0.088 4.644 4.556 -0.000 0.000 0.299 573 H C 1.089 176.389 175.328 -0.047 0.000 1.090 573 H CA 1.500 57.526 56.048 -0.036 0.000 1.332 573 H CB -1.122 28.626 29.762 -0.023 0.000 1.386 573 H HN 0.119 nan 8.280 nan 0.000 0.516 574 A N 1.653 124.087 122.820 -0.644 0.000 3.163 574 A HA 0.432 4.752 4.320 -0.000 0.000 0.283 574 A C 0.194 177.624 177.584 -0.257 0.000 1.412 574 A CA -0.446 51.334 52.037 -0.428 0.000 1.053 574 A CB -0.881 17.800 19.000 -0.531 0.000 1.082 574 A HN 0.299 nan 8.150 nan 0.000 0.639 575 I N 1.180 121.649 120.570 -0.169 0.000 2.354 575 I HA 0.321 4.491 4.170 -0.000 0.000 0.292 575 I C -0.514 175.573 176.117 -0.050 0.000 0.989 575 I CA -0.432 60.810 61.300 -0.098 0.000 1.188 575 I CB 1.618 39.575 38.000 -0.073 0.000 1.342 575 I HN 0.244 nan 8.210 nan 0.000 0.457 576 M N 6.821 126.397 119.600 -0.040 0.000 2.238 576 M HA 0.452 4.932 4.480 -0.000 0.000 0.350 576 M C -0.368 175.898 176.300 -0.056 0.000 1.138 576 M CA -0.330 54.934 55.300 -0.059 0.000 1.040 576 M CB 1.496 34.036 32.600 -0.100 0.000 1.639 576 M HN 0.521 nan 8.290 nan 0.000 0.451 577 R N 2.730 123.156 120.500 -0.123 0.000 2.711 577 R HA 0.818 5.157 4.340 -0.000 0.000 0.284 577 R C -1.959 174.178 176.300 -0.272 0.000 0.968 577 R CA -0.747 55.167 56.100 -0.310 0.000 0.924 577 R CB 1.669 31.844 30.300 -0.209 0.000 1.162 577 R HN 0.589 nan 8.270 nan 0.000 0.465 578 L N 3.622 124.649 121.223 -0.327 0.000 2.596 578 L HA 0.288 4.628 4.340 -0.000 0.000 0.265 578 L C -0.557 176.205 176.870 -0.180 0.000 0.962 578 L CA -0.120 54.589 54.840 -0.219 0.000 0.891 578 L CB 2.125 44.064 42.059 -0.201 0.000 1.248 578 L HN 0.755 nan 8.230 nan 0.000 0.410 579 D N 3.227 123.545 120.400 -0.137 0.000 2.392 579 D HA -0.021 4.619 4.640 -0.000 0.000 0.228 579 D C 0.546 176.854 176.300 0.013 0.000 1.003 579 D CA 0.463 54.443 54.000 -0.033 0.000 0.917 579 D CB 0.289 41.008 40.800 -0.134 0.000 0.890 579 D HN 0.274 nan 8.370 nan 0.000 0.532 580 L N 0.572 121.758 121.223 -0.062 0.000 2.360 580 L HA 0.407 4.747 4.340 -0.000 0.000 0.276 580 L C -0.111 176.719 176.870 -0.067 0.000 1.121 580 L CA -0.102 54.698 54.840 -0.066 0.000 0.845 580 L CB 0.757 42.749 42.059 -0.112 0.000 1.143 580 L HN -0.083 nan 8.230 nan 0.000 0.452 581 A N 3.727 126.520 122.820 -0.045 0.000 4.208 581 A HA 0.704 5.024 4.320 -0.000 0.000 0.243 581 A C 0.926 178.502 177.584 -0.012 0.000 0.946 581 A CA 0.062 52.075 52.037 -0.040 0.000 0.652 581 A CB -0.288 18.683 19.000 -0.049 0.000 1.617 581 A HN 0.740 nan 8.150 nan 0.000 0.824 582 G N -0.636 108.159 108.800 -0.009 0.000 2.394 582 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.214 582 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.214 582 G C 1.281 176.189 174.900 0.014 0.000 1.176 582 G CA 0.945 46.059 45.100 0.024 0.000 0.786 582 G HN 0.578 nan 8.290 nan 0.000 0.533 583 R N 0.711 121.190 120.500 -0.036 0.000 2.328 583 R HA 0.022 4.362 4.340 -0.000 0.000 0.200 583 R C 0.722 177.017 176.300 -0.008 0.000 0.983 583 R CA 0.608 56.684 56.100 -0.040 0.000 1.062 583 R CB -0.026 30.204 30.300 -0.116 0.000 0.956 583 R HN 0.321 nan 8.270 nan 0.000 0.479 584 D N -0.508 119.899 120.400 0.012 0.000 2.423 584 D HA -0.001 4.639 4.640 -0.000 0.000 0.212 584 D C 1.569 177.924 176.300 0.091 0.000 1.060 584 D CA 0.193 54.216 54.000 0.038 0.000 0.872 584 D CB 0.454 41.261 40.800 0.011 0.000 1.012 584 D HN 0.237 nan 8.370 nan 0.000 0.503 585 L N 0.776 122.050 121.223 0.085 0.000 2.375 585 L HA 0.012 4.352 4.340 -0.000 0.000 0.215 585 L C 2.157 179.143 176.870 0.193 0.000 1.108 585 L CA 0.790 55.723 54.840 0.155 0.000 0.830 585 L CB -0.106 42.014 42.059 0.102 0.000 0.959 585 L HN -0.077 nan 8.230 nan 0.000 0.457 586 T N -1.221 113.397 114.554 0.106 0.000 2.985 586 T HA -0.085 4.265 4.350 -0.000 0.000 0.266 586 T C 1.264 175.982 174.700 0.030 0.000 1.076 586 T CA 0.910 63.041 62.100 0.052 0.000 1.135 586 T CB 0.038 68.919 68.868 0.021 0.000 0.890 586 T HN 0.205 nan 8.240 nan 0.000 0.480 587 D N -0.073 120.366 120.400 0.064 0.000 2.277 587 D HA 0.057 4.697 4.640 -0.000 0.000 0.209 587 D C 1.557 177.898 176.300 0.070 0.000 0.970 587 D CA 0.327 54.360 54.000 0.055 0.000 0.874 587 D CB -0.228 40.611 40.800 0.065 0.000 0.982 587 D HN 0.396 nan 8.370 nan 0.000 0.504 588 Y N 1.463 121.769 120.300 0.010 0.000 2.207 588 Y HA -0.185 4.365 4.550 -0.000 0.000 0.287 588 Y C 1.937 177.841 175.900 0.006 0.000 1.156 588 Y CA 1.075 59.187 58.100 0.020 0.000 1.182 588 Y CB -0.343 38.137 38.460 0.034 0.000 0.979 588 Y HN -0.054 nan 8.280 nan 0.000 0.521 589 L N 0.253 121.342 121.223 -0.223 0.000 1.988 589 L HA -0.181 4.159 4.340 -0.000 0.000 0.207 589 L C 2.400 179.112 176.870 -0.262 0.000 1.071 589 L CA 2.029 56.670 54.840 -0.332 0.000 0.744 589 L CB -0.769 41.182 42.059 -0.179 0.000 0.893 589 L HN 0.320 nan 8.230 nan 0.000 0.433 590 M N -0.643 118.852 119.600 -0.175 0.000 2.195 590 M HA -0.336 4.144 4.480 -0.000 0.000 0.254 590 M C 2.226 178.542 176.300 0.027 0.000 1.083 590 M CA 2.242 57.491 55.300 -0.084 0.000 1.069 590 M CB -0.381 32.219 32.600 0.000 0.000 1.364 590 M HN 0.347 nan 8.290 nan 0.000 0.403 591 K N 0.891 121.259 120.400 -0.053 0.000 2.108 591 K HA -0.043 4.277 4.320 -0.000 0.000 0.204 591 K C 1.375 177.922 176.600 -0.087 0.000 1.036 591 K CA 0.616 56.884 56.287 -0.032 0.000 0.965 591 K CB -0.035 32.454 32.500 -0.018 0.000 0.804 591 K HN 0.319 nan 8.250 nan 0.000 0.454 592 I N 0.732 121.144 120.570 -0.263 0.000 3.454 592 I HA 0.005 4.175 4.170 -0.000 0.000 0.297 592 I C 1.149 177.175 176.117 -0.151 0.000 1.298 592 I CA 0.655 61.804 61.300 -0.252 0.000 1.297 592 I CB -0.031 37.678 38.000 -0.485 0.000 1.017 592 I HN 0.119 nan 8.210 nan 0.000 0.528 593 L N 0.277 121.450 121.223 -0.084 0.000 2.672 593 L HA 0.442 4.781 4.340 -0.000 0.000 0.236 593 L C 2.172 179.179 176.870 0.229 0.000 1.092 593 L CA 1.523 56.372 54.840 0.015 0.000 0.887 593 L CB -0.613 41.406 42.059 -0.067 0.000 1.168 593 L HN 0.424 nan 8.230 nan 0.000 0.502 594 T N -2.907 111.762 114.554 0.191 0.000 3.086 594 T HA 0.077 4.427 4.350 -0.000 0.000 0.250 594 T C 1.487 176.276 174.700 0.148 0.000 1.074 594 T CA 0.285 62.515 62.100 0.217 0.000 0.988 594 T CB 0.043 68.996 68.868 0.141 0.000 0.988 594 T HN -0.032 nan 8.240 nan 0.000 0.530 595 E N 1.470 121.741 120.200 0.119 0.000 2.021 595 E HA -0.012 4.338 4.350 -0.000 0.000 0.189 595 E C 2.095 178.754 176.600 0.099 0.000 0.980 595 E CA 0.601 57.043 56.400 0.071 0.000 0.803 595 E CB -0.238 29.480 29.700 0.029 0.000 0.766 595 E HN 0.454 nan 8.360 nan 0.000 0.449 596 R N -0.317 120.298 120.500 0.192 0.000 2.397 596 R HA -0.107 4.233 4.340 -0.000 0.000 0.213 596 R C 1.101 177.432 176.300 0.051 0.000 1.102 596 R CA 1.169 57.411 56.100 0.236 0.000 1.040 596 R CB -0.219 30.377 30.300 0.492 0.000 0.844 596 R HN 0.367 nan 8.270 nan 0.000 0.478 597 G N -1.886 106.943 108.800 0.048 0.000 3.151 597 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.197 597 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.197 597 G C -0.644 174.190 174.900 -0.109 0.000 1.682 597 G CA -0.237 44.754 45.100 -0.182 0.000 1.205 597 G HN 0.207 nan 8.290 nan 0.000 0.510 598 Y N 2.489 122.766 120.300 -0.038 0.000 2.890 598 Y HA 0.517 5.067 4.550 -0.000 0.000 0.341 598 Y C 1.012 176.811 175.900 -0.169 0.000 1.269 598 Y CA -0.129 57.889 58.100 -0.138 0.000 1.517 598 Y CB 0.053 38.392 38.460 -0.202 0.000 1.314 598 Y HN 0.165 nan 8.280 nan 0.000 0.622 599 S N 2.078 117.712 115.700 -0.111 0.000 2.480 599 S HA 0.524 4.994 4.470 -0.000 0.000 0.286 599 S C -0.742 173.648 174.600 -0.350 0.000 1.180 599 S CA -0.588 57.539 58.200 -0.121 0.000 1.075 599 S CB -0.101 63.048 63.200 -0.085 0.000 0.996 599 S HN 0.573 nan 8.310 nan 0.000 0.487 600 F N 2.083 122.064 119.950 0.052 0.000 2.576 600 F HA 0.206 4.733 4.527 -0.000 0.000 0.365 600 F C 0.348 176.163 175.800 0.025 0.000 1.506 600 F CA -0.540 57.479 58.000 0.033 0.000 1.113 600 F CB 0.940 39.949 39.000 0.016 0.000 1.293 600 F HN 0.448 nan 8.300 nan 0.000 0.540 601 V N -1.512 118.493 119.914 0.150 0.000 2.737 601 V HA 0.484 4.604 4.120 -0.000 0.000 0.320 601 V C -0.174 175.966 176.094 0.077 0.000 1.174 601 V CA -0.133 62.233 62.300 0.109 0.000 1.355 601 V CB 0.384 32.253 31.823 0.076 0.000 1.558 601 V HN 0.271 nan 8.190 nan 0.000 0.618 602 T N 0.047 114.655 114.554 0.089 0.000 2.903 602 T HA 0.411 4.761 4.350 -0.000 0.000 0.299 602 T C 1.344 176.083 174.700 0.065 0.000 1.093 602 T CA 0.599 62.734 62.100 0.059 0.000 1.002 602 T CB 2.072 70.968 68.868 0.045 0.000 1.127 602 T HN 0.732 nan 8.240 nan 0.000 0.488 603 T N 1.291 115.869 114.554 0.040 0.000 2.869 603 T HA -0.076 4.274 4.350 -0.000 0.000 0.270 603 T C 2.040 176.767 174.700 0.044 0.000 1.082 603 T CA 1.505 63.626 62.100 0.035 0.000 1.123 603 T CB -0.518 68.352 68.868 0.003 0.000 0.856 603 T HN 0.689 nan 8.240 nan 0.000 0.499 604 A N 1.526 124.374 122.820 0.048 0.000 1.930 604 A HA 0.256 4.576 4.320 -0.000 0.000 0.215 604 A C 2.541 180.185 177.584 0.101 0.000 1.176 604 A CA 1.665 53.736 52.037 0.057 0.000 0.632 604 A CB -1.267 17.758 19.000 0.042 0.000 0.819 604 A HN 0.739 nan 8.150 nan 0.000 0.445 605 E N 0.178 120.467 120.200 0.148 0.000 2.208 605 E HA -0.128 4.221 4.350 -0.000 0.000 0.193 605 E C 2.013 178.735 176.600 0.203 0.000 0.988 605 E CA 1.335 57.910 56.400 0.293 0.000 0.828 605 E CB -0.595 29.351 29.700 0.410 0.000 0.763 605 E HN 0.731 nan 8.360 nan 0.000 0.478 606 R N 0.417 120.986 120.500 0.114 0.000 2.092 606 R HA -0.143 4.197 4.340 -0.000 0.000 0.226 606 R C 2.265 178.574 176.300 0.016 0.000 1.140 606 R CA 1.712 57.839 56.100 0.043 0.000 0.910 606 R CB -0.168 30.166 30.300 0.057 0.000 0.822 606 R HN 0.313 nan 8.270 nan 0.000 0.433 607 E N 0.483 120.707 120.200 0.040 0.000 2.352 607 E HA -0.223 4.127 4.350 -0.000 0.000 0.203 607 E C 1.754 178.373 176.600 0.032 0.000 1.024 607 E CA 1.088 57.510 56.400 0.035 0.000 0.842 607 E CB -0.081 29.645 29.700 0.043 0.000 0.753 607 E HN 0.476 nan 8.360 nan 0.000 0.508 608 I N -0.485 120.110 120.570 0.041 0.000 2.522 608 I HA -0.095 4.075 4.170 -0.000 0.000 0.240 608 I C 2.454 178.541 176.117 -0.050 0.000 1.078 608 I CA 0.351 61.693 61.300 0.070 0.000 1.422 608 I CB -1.582 36.521 38.000 0.171 0.000 1.188 608 I HN -0.065 nan 8.210 nan 0.000 0.442 609 V N 2.190 121.939 119.914 -0.276 0.000 2.636 609 V HA -0.287 3.833 4.120 -0.000 0.000 0.258 609 V C 2.743 178.660 176.094 -0.295 0.000 1.092 609 V CA 2.049 64.000 62.300 -0.582 0.000 1.110 609 V CB -0.561 30.750 31.823 -0.853 0.000 0.685 609 V HN 0.399 nan 8.190 nan 0.000 0.481 610 R N -0.391 120.013 120.500 -0.159 0.000 2.055 610 R HA -0.125 4.215 4.340 -0.000 0.000 0.226 610 R C 2.259 178.494 176.300 -0.107 0.000 1.135 610 R CA 1.632 57.673 56.100 -0.098 0.000 0.959 610 R CB -0.672 29.601 30.300 -0.044 0.000 0.854 610 R HN 0.644 nan 8.270 nan 0.000 0.431 611 D N 0.586 120.938 120.400 -0.081 0.000 2.309 611 D HA -0.136 4.504 4.640 -0.000 0.000 0.212 611 D C 1.824 177.966 176.300 -0.263 0.000 0.968 611 D CA 0.775 54.719 54.000 -0.093 0.000 0.882 611 D CB 0.104 40.915 40.800 0.019 0.000 0.918 611 D HN 0.332 nan 8.370 nan 0.000 0.503 612 I N 0.993 121.352 120.570 -0.353 0.000 2.110 612 I HA -0.245 3.925 4.170 -0.000 0.000 0.236 612 I C 3.021 178.940 176.117 -0.329 0.000 1.068 612 I CA 1.480 62.428 61.300 -0.587 0.000 1.333 612 I CB -0.740 36.992 38.000 -0.447 0.000 1.054 612 I HN -0.028 nan 8.210 nan 0.000 0.402 613 K N 1.254 121.542 120.400 -0.186 0.000 1.988 613 K HA -0.279 4.041 4.320 -0.000 0.000 0.221 613 K C 1.849 178.420 176.600 -0.048 0.000 1.053 613 K CA 2.245 58.505 56.287 -0.045 0.000 0.959 613 K CB -1.564 30.954 32.500 0.030 0.000 0.728 613 K HN 0.509 nan 8.250 nan 0.000 0.447 614 E N -0.467 119.672 120.200 -0.102 0.000 2.132 614 E HA -0.287 4.063 4.350 -0.000 0.000 0.218 614 E C 2.364 178.881 176.600 -0.138 0.000 1.058 614 E CA 2.411 58.722 56.400 -0.148 0.000 0.882 614 E CB -0.175 29.447 29.700 -0.130 0.000 0.774 614 E HN 0.443 nan 8.360 nan 0.000 0.467 615 K N 0.081 120.397 120.400 -0.141 0.000 2.262 615 K HA 0.057 4.376 4.320 -0.000 0.000 0.200 615 K C 1.840 178.384 176.600 -0.092 0.000 1.049 615 K CA 0.271 56.488 56.287 -0.116 0.000 0.979 615 K CB -0.105 32.322 32.500 -0.121 0.000 0.773 615 K HN 0.122 nan 8.250 nan 0.000 0.474 616 L N 0.598 121.755 121.223 -0.110 0.000 2.334 616 L HA 0.238 4.578 4.340 -0.000 0.000 0.195 616 L C 1.461 178.360 176.870 0.050 0.000 1.281 616 L CA 0.411 55.209 54.840 -0.070 0.000 1.004 616 L CB -0.606 41.375 42.059 -0.130 0.000 1.119 616 L HN 0.402 nan 8.230 nan 0.000 0.575 617 C N 0.386 119.753 119.300 0.111 0.000 2.591 617 C HA -0.038 4.422 4.460 -0.000 0.000 0.391 617 C C 0.314 175.614 174.990 0.518 0.000 1.324 617 C CA -0.984 58.209 59.018 0.293 0.000 1.675 617 C CB -1.859 26.018 27.740 0.229 0.000 2.600 617 C HN 0.581 nan 8.230 nan 0.000 0.609 618 Y N -0.956 119.483 120.300 0.232 0.000 3.059 618 Y HA 0.786 5.336 4.550 -0.000 0.000 0.301 618 Y C -0.782 175.212 175.900 0.156 0.000 1.677 618 Y CA -1.592 56.670 58.100 0.270 0.000 1.079 618 Y CB 0.625 39.200 38.460 0.191 0.000 1.534 618 Y HN 0.478 nan 8.280 nan 0.000 0.473 619 V N 1.852 121.551 119.914 -0.358 0.000 2.472 619 V HA 0.681 4.800 4.120 -0.000 0.000 0.290 619 V C 0.128 175.816 176.094 -0.677 0.000 1.037 619 V CA -0.486 61.548 62.300 -0.443 0.000 0.908 619 V CB 1.072 32.760 31.823 -0.226 0.000 0.985 619 V HN 0.826 nan 8.190 nan 0.000 0.454 620 A N 3.683 126.247 122.820 -0.426 0.000 2.328 620 A HA 0.513 4.833 4.320 -0.000 0.000 0.284 620 A C 0.665 178.061 177.584 -0.313 0.000 1.160 620 A CA -0.285 51.532 52.037 -0.367 0.000 0.818 620 A CB 0.549 19.505 19.000 -0.074 0.000 1.087 620 A HN 0.801 nan 8.150 nan 0.000 0.504 621 L N 1.326 122.395 121.223 -0.256 0.000 2.044 621 L HA 0.113 4.452 4.340 -0.000 0.000 0.205 621 L C 0.395 177.160 176.870 -0.176 0.000 1.075 621 L CA 1.975 56.697 54.840 -0.196 0.000 0.747 621 L CB -0.353 41.626 42.059 -0.132 0.000 0.903 621 L HN 0.747 nan 8.230 nan 0.000 0.435 622 D N -1.522 118.789 120.400 -0.148 0.000 2.502 622 D HA 0.079 4.719 4.640 -0.000 0.000 0.249 622 D C 0.530 176.802 176.300 -0.046 0.000 1.092 622 D CA -0.518 53.426 54.000 -0.094 0.000 0.839 622 D CB 1.187 41.932 40.800 -0.091 0.000 1.264 622 D HN -0.013 nan 8.370 nan 0.000 0.511 623 F N 3.530 123.389 119.950 -0.151 0.000 1.990 623 F HA -0.048 4.479 4.527 -0.000 0.000 0.293 623 F C 2.111 177.892 175.800 -0.033 0.000 1.244 623 F CA 1.377 59.330 58.000 -0.078 0.000 1.153 623 F CB -0.489 38.505 39.000 -0.009 0.000 0.975 623 F HN 0.455 nan 8.300 nan 0.000 0.492 624 E N 0.748 120.772 120.200 -0.292 0.000 2.169 624 E HA -0.295 4.054 4.350 -0.000 0.000 0.202 624 E C 1.936 178.389 176.600 -0.246 0.000 1.016 624 E CA 1.544 57.718 56.400 -0.378 0.000 0.817 624 E CB -0.719 28.906 29.700 -0.125 0.000 0.736 624 E HN 0.403 nan 8.360 nan 0.000 0.462 625 N N -0.120 118.483 118.700 -0.161 0.000 2.635 625 N HA -0.154 4.586 4.740 -0.000 0.000 0.191 625 N C 1.011 176.413 175.510 -0.179 0.000 1.155 625 N CA 0.874 53.843 53.050 -0.134 0.000 0.927 625 N CB 0.196 38.625 38.487 -0.096 0.000 0.976 625 N HN 0.339 nan 8.380 nan 0.000 0.448 626 E N -0.575 119.458 120.200 -0.278 0.000 2.357 626 E HA 0.052 4.402 4.350 -0.000 0.000 0.202 626 E C 1.505 177.903 176.600 -0.337 0.000 0.855 626 E CA -0.226 55.944 56.400 -0.383 0.000 1.048 626 E CB -0.036 29.274 29.700 -0.650 0.000 1.037 626 E HN 0.213 nan 8.360 nan 0.000 0.499 627 M N 1.111 120.548 119.600 -0.272 0.000 2.530 627 M HA -0.122 4.358 4.480 -0.000 0.000 0.261 627 M C 1.768 178.077 176.300 0.015 0.000 1.067 627 M CA 0.927 56.322 55.300 0.157 0.000 1.071 627 M CB 0.056 32.651 32.600 -0.009 0.000 1.405 627 M HN 0.093 nan 8.290 nan 0.000 0.478 628 A N -0.145 122.624 122.820 -0.086 0.000 1.844 628 A HA -0.089 4.230 4.320 -0.000 0.000 0.212 628 A C 1.932 179.495 177.584 -0.036 0.000 1.221 628 A CA 1.649 53.648 52.037 -0.062 0.000 0.607 628 A CB -1.258 17.691 19.000 -0.084 0.000 0.878 628 A HN 0.589 nan 8.150 nan 0.000 0.451 629 T N -1.661 112.859 114.554 -0.057 0.000 3.139 629 T HA 0.227 4.577 4.350 -0.000 0.000 0.267 629 T C 1.314 176.013 174.700 -0.002 0.000 1.164 629 T CA 1.141 63.219 62.100 -0.036 0.000 1.075 629 T CB -0.186 68.649 68.868 -0.057 0.000 0.904 629 T HN 0.510 nan 8.240 nan 0.000 0.540 630 A N 0.529 123.366 122.820 0.029 0.000 2.095 630 A HA 0.739 5.059 4.320 -0.000 0.000 0.212 630 A C 2.512 180.139 177.584 0.073 0.000 1.162 630 A CA 0.577 52.675 52.037 0.101 0.000 0.753 630 A CB -0.585 18.561 19.000 0.243 0.000 0.840 630 A HN 0.610 nan 8.150 nan 0.000 0.468 631 A N -0.616 122.229 122.820 0.041 0.000 2.021 631 A HA 0.426 4.746 4.320 -0.000 0.000 0.216 631 A C 1.699 179.294 177.584 0.018 0.000 1.163 631 A CA 1.343 53.395 52.037 0.025 0.000 0.676 631 A CB -0.570 18.436 19.000 0.009 0.000 0.818 631 A HN 0.841 nan 8.150 nan 0.000 0.453 632 S N 0.859 116.567 115.700 0.014 0.000 3.208 632 S HA 0.417 4.887 4.470 -0.000 0.000 0.195 632 S C 0.651 175.260 174.600 0.016 0.000 1.394 632 S CA 0.135 58.340 58.200 0.009 0.000 1.127 632 S CB -0.865 62.334 63.200 -0.001 0.000 1.282 632 S HN 0.496 nan 8.310 nan 0.000 0.513 633 S N 0.942 116.657 115.700 0.025 0.000 3.397 633 S HA 0.024 4.494 4.470 -0.000 0.000 0.242 633 S C 1.604 176.217 174.600 0.023 0.000 1.173 633 S CA 0.250 58.469 58.200 0.032 0.000 1.225 633 S CB -0.661 62.563 63.200 0.040 0.000 1.188 633 S HN 0.844 nan 8.310 nan 0.000 0.459 634 S N 1.395 117.105 115.700 0.015 0.000 2.399 634 S HA -0.138 4.332 4.470 -0.000 0.000 0.231 634 S C 1.645 176.252 174.600 0.012 0.000 1.022 634 S CA 1.388 59.595 58.200 0.011 0.000 0.983 634 S CB -0.286 62.917 63.200 0.006 0.000 0.803 634 S HN 0.835 nan 8.310 nan 0.000 0.480 635 S N 0.077 115.785 115.700 0.013 0.000 4.098 635 S HA 0.436 4.906 4.470 -0.000 0.000 0.193 635 S C 0.870 175.478 174.600 0.014 0.000 1.049 635 S CA 0.328 58.535 58.200 0.011 0.000 1.034 635 S CB -0.767 62.435 63.200 0.004 0.000 1.380 635 S HN 1.201 nan 8.310 nan 0.000 0.629 636 L N 2.220 123.452 121.223 0.014 0.000 2.737 636 L HA 0.694 5.034 4.340 -0.000 0.000 0.288 636 L C 0.507 177.396 176.870 0.033 0.000 1.185 636 L CA 1.101 55.948 54.840 0.011 0.000 1.127 636 L CB -2.323 39.743 42.059 0.011 0.000 1.432 636 L HN 1.128 nan 8.230 nan 0.000 0.449 637 E N 1.947 122.160 120.200 0.021 0.000 2.595 637 E HA 0.454 4.804 4.350 -0.000 0.000 0.377 637 E C -0.117 176.499 176.600 0.027 0.000 1.055 637 E CA -0.059 56.363 56.400 0.036 0.000 0.722 637 E CB -0.289 29.447 29.700 0.060 0.000 1.481 637 E HN 0.949 nan 8.360 nan 0.000 0.392 638 K N 0.613 121.019 120.400 0.010 0.000 2.202 638 K HA 0.685 5.005 4.320 -0.000 0.000 0.238 638 K C 0.662 177.287 176.600 0.040 0.000 1.070 638 K CA 0.699 56.997 56.287 0.019 0.000 0.859 638 K CB 0.819 33.321 32.500 0.004 0.000 1.140 638 K HN 0.869 nan 8.250 nan 0.000 0.515 639 S N -0.459 115.277 115.700 0.059 0.000 2.599 639 S HA 0.500 4.970 4.470 -0.000 0.000 0.294 639 S C -1.593 173.100 174.600 0.154 0.000 1.094 639 S CA -0.811 57.445 58.200 0.093 0.000 0.931 639 S CB 1.030 64.277 63.200 0.078 0.000 1.093 639 S HN 0.473 nan 8.310 nan 0.000 0.488 640 Y N 0.586 120.887 120.300 0.003 0.000 2.350 640 Y HA 0.550 5.100 4.550 -0.000 0.000 0.338 640 Y C -0.207 175.703 175.900 0.018 0.000 0.961 640 Y CA -0.599 57.502 58.100 0.001 0.000 1.100 640 Y CB 1.089 39.539 38.460 -0.017 0.000 1.179 640 Y HN 0.970 nan 8.280 nan 0.000 0.454 641 E N 7.343 127.389 120.200 -0.257 0.000 1.996 641 E HA 0.433 4.783 4.350 -0.000 0.000 0.280 641 E C -0.257 176.037 176.600 -0.510 0.000 1.092 641 E CA -0.479 55.751 56.400 -0.284 0.000 0.862 641 E CB -0.251 29.364 29.700 -0.140 0.000 1.066 641 E HN 0.790 nan 8.360 nan 0.000 0.396 642 L N 2.156 123.139 121.223 -0.400 0.000 2.435 642 L HA 0.078 4.418 4.340 -0.000 0.000 0.258 642 L C -1.031 175.719 176.870 -0.201 0.000 1.257 642 L CA -1.219 53.431 54.840 -0.317 0.000 0.823 642 L CB 0.017 42.013 42.059 -0.106 0.000 1.111 642 L HN 0.371 nan 8.230 nan 0.000 0.543 643 P HA -0.159 nan 4.420 nan 0.000 0.211 643 P C 0.257 177.525 177.300 -0.054 0.000 1.179 643 P CA 1.245 64.305 63.100 -0.066 0.000 0.910 643 P CB -0.206 31.478 31.700 -0.028 0.000 0.785 644 D N -0.329 120.046 120.400 -0.042 0.000 2.924 644 D HA 0.034 4.674 4.640 -0.000 0.000 0.239 644 D C 1.201 177.478 176.300 -0.039 0.000 1.198 644 D CA 0.586 54.566 54.000 -0.033 0.000 0.958 644 D CB -1.451 39.334 40.800 -0.025 0.000 1.169 644 D HN 0.267 nan 8.370 nan 0.000 0.438 645 G N 1.129 109.897 108.800 -0.053 0.000 2.271 645 G HA2 -0.402 3.558 3.960 -0.000 0.000 0.283 645 G HA3 -0.402 3.558 3.960 -0.000 0.000 0.283 645 G C 0.438 175.307 174.900 -0.051 0.000 1.002 645 G CA 0.199 45.266 45.100 -0.056 0.000 0.701 645 G HN 0.572 nan 8.290 nan 0.000 0.528 646 Q N 0.276 120.048 119.800 -0.046 0.000 2.426 646 Q HA 0.274 4.614 4.340 -0.000 0.000 0.253 646 Q C 0.711 176.703 176.000 -0.013 0.000 1.313 646 Q CA -0.227 55.566 55.803 -0.016 0.000 0.902 646 Q CB 0.355 29.094 28.738 0.001 0.000 1.563 646 Q HN 0.317 nan 8.270 nan 0.000 0.517 647 V N 4.568 124.483 119.914 0.002 0.000 3.003 647 V HA 0.363 4.483 4.120 -0.000 0.000 0.305 647 V C 0.412 176.556 176.094 0.083 0.000 1.078 647 V CA -0.000 62.313 62.300 0.021 0.000 1.083 647 V CB 0.892 32.728 31.823 0.022 0.000 1.039 647 V HN 0.588 nan 8.190 nan 0.000 0.481 648 I N 0.233 120.867 120.570 0.107 0.000 2.753 648 I HA 0.495 4.664 4.170 -0.000 0.000 0.291 648 I C -0.477 175.715 176.117 0.126 0.000 1.425 648 I CA -0.710 60.690 61.300 0.166 0.000 1.039 648 I CB 2.090 40.201 38.000 0.185 0.000 1.349 648 I HN 0.620 nan 8.210 nan 0.000 0.430 649 T N 2.733 117.363 114.554 0.126 0.000 2.909 649 T HA 0.602 4.952 4.350 -0.000 0.000 0.286 649 T C -0.062 174.683 174.700 0.075 0.000 1.002 649 T CA -0.673 61.481 62.100 0.091 0.000 1.074 649 T CB 1.688 70.600 68.868 0.073 0.000 0.984 649 T HN 0.446 nan 8.240 nan 0.000 0.495 650 I N 3.324 123.925 120.570 0.052 0.000 2.337 650 I HA 0.359 4.529 4.170 -0.000 0.000 0.291 650 I C 1.195 177.338 176.117 0.044 0.000 1.046 650 I CA 0.137 61.454 61.300 0.028 0.000 1.324 650 I CB 0.336 38.340 38.000 0.007 0.000 1.409 650 I HN 1.033 nan 8.210 nan 0.000 0.494 651 G N 5.804 114.631 108.800 0.045 0.000 2.773 651 G HA2 0.024 3.984 3.960 -0.000 0.000 0.186 651 G HA3 0.024 3.984 3.960 -0.000 0.000 0.186 651 G C 0.996 175.940 174.900 0.074 0.000 1.411 651 G CA -0.207 44.932 45.100 0.066 0.000 1.054 651 G HN 0.623 nan 8.290 nan 0.000 0.579 652 N N -0.082 118.657 118.700 0.066 0.000 2.520 652 N HA -0.048 4.692 4.740 -0.000 0.000 0.185 652 N C 1.481 176.770 175.510 -0.368 0.000 1.068 652 N CA 1.588 54.615 53.050 -0.037 0.000 0.911 652 N CB -0.502 37.987 38.487 0.004 0.000 0.961 652 N HN 0.583 nan 8.380 nan 0.000 0.446 653 E N 1.129 121.233 120.200 -0.161 0.000 2.492 653 E HA -0.169 4.180 4.350 -0.000 0.000 0.204 653 E C 1.898 178.420 176.600 -0.131 0.000 1.073 653 E CA 0.918 57.224 56.400 -0.157 0.000 0.887 653 E CB -0.676 28.959 29.700 -0.109 0.000 0.813 653 E HN 0.633 nan 8.360 nan 0.000 0.562 654 R N -1.029 119.407 120.500 -0.106 0.000 2.082 654 R HA 0.102 4.442 4.340 -0.000 0.000 0.218 654 R C 2.359 178.731 176.300 0.120 0.000 1.171 654 R CA 1.478 57.637 56.100 0.099 0.000 0.914 654 R CB -0.555 29.947 30.300 0.337 0.000 0.806 654 R HN 0.640 nan 8.270 nan 0.000 0.453 655 F N 0.563 120.689 119.950 0.293 0.000 2.494 655 F HA 0.064 4.590 4.527 -0.000 0.000 0.298 655 F C 2.361 178.236 175.800 0.126 0.000 1.106 655 F CA 0.939 58.963 58.000 0.040 0.000 1.452 655 F CB -0.834 38.085 39.000 -0.134 0.000 1.085 655 F HN -0.067 nan 8.300 nan 0.000 0.569 656 R N 0.461 120.686 120.500 -0.458 0.000 2.119 656 R HA -0.008 4.331 4.340 -0.000 0.000 0.222 656 R C 2.222 178.670 176.300 0.246 0.000 1.088 656 R CA 1.140 57.218 56.100 -0.036 0.000 0.984 656 R CB -1.802 28.400 30.300 -0.163 0.000 0.884 656 R HN 0.688 nan 8.270 nan 0.000 0.447 657 C N 0.226 119.663 119.300 0.228 0.000 2.473 657 C HA 0.038 4.498 4.460 -0.000 0.000 0.279 657 C C -0.404 174.599 174.990 0.022 0.000 1.250 657 C CA 1.407 60.697 59.018 0.455 0.000 1.713 657 C CB -0.195 27.702 27.740 0.262 0.000 2.066 657 C HN 0.481 nan 8.230 nan 0.000 0.474 658 P HA -0.088 nan 4.420 nan 0.000 0.217 658 P C 1.305 178.445 177.300 -0.267 0.000 1.150 658 P CA 1.836 64.661 63.100 -0.458 0.000 0.832 658 P CB -0.346 30.817 31.700 -0.894 0.000 0.787 659 E N 0.136 120.201 120.200 -0.225 0.000 2.236 659 E HA -0.218 4.132 4.350 -0.000 0.000 0.205 659 E C 1.594 177.880 176.600 -0.523 0.000 1.028 659 E CA 2.124 58.314 56.400 -0.349 0.000 0.827 659 E CB -1.479 27.979 29.700 -0.403 0.000 0.735 659 E HN 0.161 nan 8.360 nan 0.000 0.470 660 T N 0.712 114.937 114.554 -0.549 0.000 2.778 660 T HA -0.183 4.167 4.350 -0.000 0.000 0.269 660 T C 1.757 176.207 174.700 -0.416 0.000 1.050 660 T CA 1.435 63.142 62.100 -0.656 0.000 1.137 660 T CB -0.295 68.243 68.868 -0.551 0.000 0.860 660 T HN 0.205 nan 8.240 nan 0.000 0.468 661 L N -0.701 120.373 121.223 -0.248 0.000 2.265 661 L HA -0.012 4.327 4.340 -0.000 0.000 0.215 661 L C 1.692 178.352 176.870 -0.351 0.000 1.117 661 L CA 1.306 56.001 54.840 -0.242 0.000 0.782 661 L CB -0.405 41.549 42.059 -0.175 0.000 0.914 661 L HN 0.304 nan 8.230 nan 0.000 0.441 662 F N -1.364 118.406 119.950 -0.301 0.000 2.704 662 F HA 0.170 4.697 4.527 -0.000 0.000 0.304 662 F C 0.742 176.385 175.800 -0.262 0.000 1.094 662 F CA -0.153 57.743 58.000 -0.173 0.000 1.275 662 F CB 0.557 39.367 39.000 -0.318 0.000 1.073 662 F HN -0.030 nan 8.300 nan 0.000 0.586 663 Q N 0.860 120.433 119.800 -0.378 0.000 3.605 663 Q HA 0.177 4.517 4.340 -0.000 0.000 0.222 663 Q C -2.198 173.441 176.000 -0.601 0.000 0.915 663 Q CA -1.503 53.966 55.803 -0.557 0.000 0.731 663 Q CB 1.357 29.491 28.738 -1.006 0.000 1.423 663 Q HN -0.056 nan 8.270 nan 0.000 0.446 664 P HA -0.188 nan 4.420 nan 0.000 0.228 664 P C 1.278 178.524 177.300 -0.089 0.000 1.151 664 P CA 1.157 64.132 63.100 -0.208 0.000 0.770 664 P CB 0.205 31.812 31.700 -0.154 0.000 0.786 665 S N -0.370 115.311 115.700 -0.032 0.000 2.374 665 S HA -0.217 4.253 4.470 -0.000 0.000 0.227 665 S C 1.887 176.622 174.600 0.225 0.000 1.037 665 S CA 1.028 59.294 58.200 0.110 0.000 1.024 665 S CB -2.110 61.197 63.200 0.177 0.000 0.861 665 S HN 0.169 nan 8.310 nan 0.000 0.456 666 F N 1.062 120.953 119.950 -0.099 0.000 2.323 666 F HA -0.061 4.465 4.527 -0.000 0.000 0.301 666 F C 1.421 177.166 175.800 -0.091 0.000 1.060 666 F CA 0.275 58.204 58.000 -0.119 0.000 1.398 666 F CB -0.213 38.600 39.000 -0.312 0.000 1.075 666 F HN 0.284 nan 8.300 nan 0.000 0.540 667 I N -0.729 119.900 120.570 0.099 0.000 4.154 667 I HA 0.232 4.402 4.170 -0.000 0.000 0.334 667 I C 1.556 177.707 176.117 0.057 0.000 1.371 667 I CA 0.715 62.054 61.300 0.066 0.000 1.110 667 I CB -0.228 37.776 38.000 0.006 0.000 1.085 667 I HN 0.153 nan 8.210 nan 0.000 0.398 668 G N 1.981 110.817 108.800 0.060 0.000 2.137 668 G HA2 -0.263 3.696 3.960 -0.000 0.000 0.237 668 G HA3 -0.263 3.696 3.960 -0.000 0.000 0.237 668 G C 0.294 175.204 174.900 0.018 0.000 1.002 668 G CA -0.129 44.996 45.100 0.042 0.000 0.702 668 G HN 0.277 nan 8.290 nan 0.000 0.515 669 M N 0.481 120.083 119.600 0.003 0.000 2.108 669 M HA 0.504 4.984 4.480 -0.000 0.000 0.354 669 M C 1.382 177.665 176.300 -0.027 0.000 1.229 669 M CA 0.566 55.852 55.300 -0.024 0.000 1.081 669 M CB 1.071 33.640 32.600 -0.052 0.000 1.606 669 M HN 0.404 nan 8.290 nan 0.000 0.467 670 E N 2.443 122.626 120.200 -0.028 0.000 2.482 670 E HA 0.043 4.393 4.350 -0.000 0.000 0.196 670 E C 0.787 177.361 176.600 -0.044 0.000 1.047 670 E CA 0.358 56.743 56.400 -0.026 0.000 0.869 670 E CB -0.017 29.671 29.700 -0.020 0.000 0.836 670 E HN 0.711 nan 8.360 nan 0.000 0.520 671 S N -0.256 115.406 115.700 -0.064 0.000 2.580 671 S HA 0.484 4.954 4.470 -0.000 0.000 0.261 671 S C 0.583 175.124 174.600 -0.098 0.000 1.366 671 S CA 0.108 58.256 58.200 -0.087 0.000 0.996 671 S CB 0.912 64.046 63.200 -0.110 0.000 0.902 671 S HN 0.844 nan 8.310 nan 0.000 0.566 672 A N 0.781 123.528 122.820 -0.122 0.000 2.306 672 A HA 0.675 4.994 4.320 -0.000 0.000 0.314 672 A C 0.702 178.151 177.584 -0.225 0.000 1.164 672 A CA -0.291 51.658 52.037 -0.146 0.000 0.822 672 A CB 0.192 19.107 19.000 -0.142 0.000 1.130 672 A HN 0.895 nan 8.150 nan 0.000 0.496 673 G N 0.441 109.092 108.800 -0.248 0.000 2.690 673 G HA2 0.335 4.295 3.960 -0.000 0.000 0.239 673 G HA3 0.335 4.295 3.960 -0.000 0.000 0.239 673 G C 0.990 175.529 174.900 -0.601 0.000 1.233 673 G CA -0.121 44.802 45.100 -0.295 0.000 0.847 673 G HN 0.717 nan 8.290 nan 0.000 0.588 674 I N 0.847 121.098 120.570 -0.532 0.000 2.352 674 I HA -0.386 3.784 4.170 -0.000 0.000 0.214 674 I C 2.880 178.725 176.117 -0.453 0.000 0.961 674 I CA 2.359 63.351 61.300 -0.513 0.000 1.290 674 I CB -0.572 36.931 38.000 -0.827 0.000 0.997 674 I HN 0.832 nan 8.210 nan 0.000 0.375 675 H N 1.142 120.028 119.070 -0.307 0.000 2.346 675 H HA -0.270 4.286 4.556 -0.000 0.000 0.285 675 H C 1.766 177.084 175.328 -0.017 0.000 1.123 675 H CA 2.173 58.178 56.048 -0.071 0.000 1.182 675 H CB -1.467 28.321 29.762 0.045 0.000 1.351 675 H HN 0.528 nan 8.280 nan 0.000 0.475 676 E N 0.519 120.104 120.200 -1.024 0.000 2.002 676 E HA -0.170 4.180 4.350 -0.000 0.000 0.205 676 E C 2.526 178.997 176.600 -0.215 0.000 1.020 676 E CA 2.553 58.655 56.400 -0.498 0.000 0.856 676 E CB -0.502 28.844 29.700 -0.589 0.000 0.788 676 E HN 0.777 nan 8.360 nan 0.000 0.477 677 T N -0.447 113.943 114.554 -0.272 0.000 2.714 677 T HA -0.218 4.132 4.350 -0.000 0.000 0.268 677 T C 2.034 176.652 174.700 -0.136 0.000 1.036 677 T CA 2.166 64.158 62.100 -0.180 0.000 1.148 677 T CB -0.864 67.885 68.868 -0.198 0.000 0.856 677 T HN 0.040 nan 8.240 nan 0.000 0.462 678 T N 0.748 115.224 114.554 -0.130 0.000 2.674 678 T HA -0.056 4.294 4.350 -0.000 0.000 0.265 678 T C 1.481 176.150 174.700 -0.052 0.000 1.039 678 T CA 1.441 63.488 62.100 -0.088 0.000 1.150 678 T CB -0.644 68.190 68.868 -0.057 0.000 0.864 678 T HN 0.550 nan 8.240 nan 0.000 0.427 679 Y N 2.963 123.193 120.300 -0.116 0.000 2.097 679 Y HA -0.224 4.326 4.550 -0.000 0.000 0.282 679 Y C 2.133 177.988 175.900 -0.076 0.000 1.152 679 Y CA 1.525 59.582 58.100 -0.072 0.000 1.136 679 Y CB -0.821 37.638 38.460 -0.001 0.000 0.975 679 Y HN 0.129 nan 8.280 nan 0.000 0.498 680 N N -0.345 118.274 118.700 -0.136 0.000 2.132 680 N HA -0.228 4.512 4.740 -0.000 0.000 0.191 680 N C 2.126 177.494 175.510 -0.236 0.000 1.015 680 N CA 1.675 54.599 53.050 -0.211 0.000 0.864 680 N CB -0.711 37.716 38.487 -0.101 0.000 1.006 680 N HN 0.352 nan 8.380 nan 0.000 0.430 681 S N -0.087 115.492 115.700 -0.202 0.000 2.335 681 S HA 0.069 4.539 4.470 -0.000 0.000 0.217 681 S C 1.748 176.206 174.600 -0.236 0.000 1.032 681 S CA 0.463 58.542 58.200 -0.202 0.000 0.985 681 S CB -0.214 62.883 63.200 -0.171 0.000 0.896 681 S HN 0.147 nan 8.310 nan 0.000 0.445 682 I N 1.719 122.123 120.570 -0.276 0.000 2.502 682 I HA -0.176 3.994 4.170 -0.000 0.000 0.258 682 I C 2.233 178.191 176.117 -0.264 0.000 1.172 682 I CA 0.973 62.083 61.300 -0.316 0.000 1.430 682 I CB -0.275 37.369 38.000 -0.593 0.000 1.086 682 I HN 0.327 nan 8.210 nan 0.000 0.440 683 M N -0.123 119.263 119.600 -0.356 0.000 2.155 683 M HA -0.089 4.391 4.480 -0.000 0.000 0.258 683 M C 2.242 178.436 176.300 -0.177 0.000 1.092 683 M CA 1.368 56.469 55.300 -0.331 0.000 1.153 683 M CB -1.102 31.131 32.600 -0.613 0.000 1.316 683 M HN -0.019 nan 8.290 nan 0.000 0.431 684 K N -0.037 120.260 120.400 -0.173 0.000 2.587 684 K HA -0.130 4.190 4.320 -0.000 0.000 0.196 684 K C -0.294 176.288 176.600 -0.029 0.000 1.046 684 K CA 0.374 56.611 56.287 -0.084 0.000 0.930 684 K CB -0.199 32.237 32.500 -0.107 0.000 0.771 684 K HN 0.291 nan 8.250 nan 0.000 0.492 685 C N 1.541 120.806 119.300 -0.058 0.000 2.330 685 C HA 0.126 4.586 4.460 -0.000 0.000 0.344 685 C C -0.125 174.908 174.990 0.072 0.000 1.273 685 C CA -1.360 57.666 59.018 0.013 0.000 1.879 685 C CB 0.632 28.347 27.740 -0.043 0.000 2.376 685 C HN 0.377 nan 8.230 nan 0.000 0.534 686 D N 3.761 124.241 120.400 0.133 0.000 2.497 686 D HA -0.041 4.599 4.640 -0.000 0.000 0.285 686 D C 1.564 177.914 176.300 0.083 0.000 1.452 686 D CA 0.506 54.562 54.000 0.093 0.000 1.132 686 D CB 0.135 40.988 40.800 0.088 0.000 1.132 686 D HN 0.497 nan 8.370 nan 0.000 0.555 687 I N 2.318 122.930 120.570 0.070 0.000 3.938 687 I HA -0.567 3.603 4.170 -0.000 0.000 0.148 687 I C 1.845 178.019 176.117 0.095 0.000 0.715 687 I CA 2.027 63.373 61.300 0.077 0.000 0.935 687 I CB -0.760 37.275 38.000 0.059 0.000 0.757 687 I HN 0.466 nan 8.210 nan 0.000 0.267 688 D N 0.754 121.206 120.400 0.088 0.000 2.339 688 D HA -0.259 4.381 4.640 -0.000 0.000 0.189 688 D C 1.894 178.273 176.300 0.132 0.000 1.022 688 D CA 2.714 56.774 54.000 0.100 0.000 0.884 688 D CB -0.470 40.390 40.800 0.099 0.000 0.916 688 D HN 0.778 nan 8.370 nan 0.000 0.453 689 I N -1.187 119.482 120.570 0.166 0.000 2.406 689 I HA -0.092 4.078 4.170 -0.000 0.000 0.249 689 I C 2.303 178.497 176.117 0.130 0.000 1.122 689 I CA 0.572 61.985 61.300 0.188 0.000 1.431 689 I CB -0.333 37.835 38.000 0.279 0.000 1.087 689 I HN -0.208 nan 8.210 nan 0.000 0.424 690 R N 2.074 122.658 120.500 0.141 0.000 2.174 690 R HA -0.227 4.113 4.340 -0.000 0.000 0.253 690 R C 2.558 179.034 176.300 0.293 0.000 1.165 690 R CA 2.444 58.664 56.100 0.201 0.000 0.984 690 R CB -1.110 29.369 30.300 0.299 0.000 0.873 690 R HN 0.608 nan 8.270 nan 0.000 0.456 691 K N 1.579 122.093 120.400 0.190 0.000 2.189 691 K HA -0.246 4.074 4.320 -0.000 0.000 0.207 691 K C 1.483 178.169 176.600 0.143 0.000 1.046 691 K CA 2.287 58.660 56.287 0.144 0.000 0.928 691 K CB -0.648 31.898 32.500 0.077 0.000 0.720 691 K HN 0.438 nan 8.250 nan 0.000 0.458 692 D N -0.125 120.335 120.400 0.099 0.000 2.269 692 D HA 0.068 4.708 4.640 -0.000 0.000 0.220 692 D C 2.177 178.489 176.300 0.019 0.000 0.962 692 D CA 0.770 54.791 54.000 0.036 0.000 0.884 692 D CB -0.094 40.684 40.800 -0.037 0.000 1.023 692 D HN 0.339 nan 8.370 nan 0.000 0.484 693 L N 0.490 121.707 121.223 -0.009 0.000 2.051 693 L HA -0.246 4.094 4.340 -0.000 0.000 0.214 693 L C 2.619 179.417 176.870 -0.120 0.000 1.076 693 L CA 1.390 56.173 54.840 -0.095 0.000 0.758 693 L CB -0.681 41.274 42.059 -0.172 0.000 0.890 693 L HN 0.038 nan 8.230 nan 0.000 0.433 694 Y N 0.074 120.383 120.300 0.016 0.000 2.089 694 Y HA -0.188 4.361 4.550 -0.000 0.000 0.282 694 Y C 2.628 178.539 175.900 0.019 0.000 1.139 694 Y CA 1.380 59.497 58.100 0.029 0.000 1.123 694 Y CB -0.687 37.796 38.460 0.039 0.000 0.980 694 Y HN 0.091 nan 8.280 nan 0.000 0.493 695 A N -0.384 122.535 122.820 0.165 0.000 2.248 695 A HA -0.057 4.263 4.320 -0.000 0.000 0.210 695 A C 0.312 177.923 177.584 0.045 0.000 1.174 695 A CA 0.929 53.020 52.037 0.089 0.000 0.750 695 A CB -0.565 18.472 19.000 0.061 0.000 0.780 695 A HN 0.451 nan 8.150 nan 0.000 0.478 696 N N 0.399 119.114 118.700 0.025 0.000 2.726 696 N HA 0.100 4.839 4.740 -0.000 0.000 0.253 696 N C -1.533 173.969 175.510 -0.013 0.000 1.530 696 N CA -0.128 52.922 53.050 0.000 0.000 0.772 696 N CB 0.326 38.801 38.487 -0.018 0.000 1.220 696 N HN 0.464 nan 8.380 nan 0.000 0.508 697 N N 0.694 119.392 118.700 -0.002 0.000 2.437 697 N HA 0.345 5.085 4.740 -0.000 0.000 0.259 697 N C -0.921 174.590 175.510 0.000 0.000 0.983 697 N CA -0.433 52.609 53.050 -0.012 0.000 0.937 697 N CB 1.239 39.723 38.487 -0.004 0.000 1.122 697 N HN -0.080 nan 8.380 nan 0.000 0.499 698 V N 4.255 124.165 119.914 -0.006 0.000 2.483 698 V HA 0.410 4.530 4.120 -0.000 0.000 0.295 698 V C 0.094 176.190 176.094 0.003 0.000 1.035 698 V CA -0.529 61.772 62.300 0.003 0.000 0.896 698 V CB 1.572 33.398 31.823 0.004 0.000 0.986 698 V HN 0.684 nan 8.190 nan 0.000 0.447 699 M N 4.542 124.149 119.600 0.010 0.000 2.227 699 M HA 0.570 5.049 4.480 -0.000 0.000 0.335 699 M C -0.367 175.938 176.300 0.008 0.000 1.053 699 M CA -0.176 55.131 55.300 0.011 0.000 0.973 699 M CB 2.006 34.619 32.600 0.022 0.000 1.623 699 M HN 0.811 nan 8.290 nan 0.000 0.434 700 S N 1.802 117.505 115.700 0.005 0.000 2.549 700 S HA 1.020 5.490 4.470 -0.000 0.000 0.280 700 S C -0.377 174.223 174.600 0.000 0.000 1.109 700 S CA -0.363 57.840 58.200 0.004 0.000 0.905 700 S CB 2.384 65.589 63.200 0.009 0.000 1.081 700 S HN 1.219 nan 8.310 nan 0.000 0.477 701 G N 0.221 109.016 108.800 -0.008 0.000 2.428 701 G HA2 0.403 4.363 3.960 -0.000 0.000 0.681 701 G HA3 0.403 4.363 3.960 -0.000 0.000 0.681 701 G C 0.480 175.353 174.900 -0.045 0.000 1.340 701 G CA -0.115 44.977 45.100 -0.014 0.000 0.915 701 G HN 1.469 nan 8.290 nan 0.000 0.645 702 G N -0.461 108.307 108.800 -0.053 0.000 2.484 702 G HA2 0.103 4.063 3.960 -0.000 0.000 0.215 702 G HA3 0.103 4.063 3.960 -0.000 0.000 0.215 702 G C 1.980 176.816 174.900 -0.106 0.000 1.219 702 G CA 2.531 47.574 45.100 -0.095 0.000 0.791 702 G HN 2.066 nan 8.290 nan 0.000 0.550 703 T N -0.429 114.099 114.554 -0.042 0.000 3.227 703 T HA 0.029 4.379 4.350 -0.000 0.000 0.257 703 T C 1.714 176.501 174.700 0.145 0.000 1.162 703 T CA 1.547 63.670 62.100 0.039 0.000 1.051 703 T CB -0.433 68.538 68.868 0.173 0.000 0.953 703 T HN 0.412 nan 8.240 nan 0.000 0.535 704 T N -1.678 112.908 114.554 0.052 0.000 3.186 704 T HA 0.348 4.698 4.350 -0.000 0.000 0.257 704 T C 1.273 176.001 174.700 0.047 0.000 1.029 704 T CA -0.596 61.560 62.100 0.094 0.000 0.916 704 T CB -0.217 68.676 68.868 0.041 0.000 1.041 704 T HN 0.127 nan 8.240 nan 0.000 0.562 705 M N 0.770 120.328 119.600 -0.070 0.000 2.495 705 M HA 0.323 4.803 4.480 -0.000 0.000 0.237 705 M C -0.493 175.699 176.300 -0.180 0.000 1.131 705 M CA -0.270 54.936 55.300 -0.156 0.000 1.032 705 M CB -0.578 31.877 32.600 -0.240 0.000 1.513 705 M HN 0.344 nan 8.290 nan 0.000 0.488 706 Y N 1.422 121.741 120.300 0.032 0.000 2.578 706 Y HA 0.081 4.631 4.550 -0.000 0.000 0.339 706 Y C -1.805 174.134 175.900 0.064 0.000 1.231 706 Y CA -1.390 56.747 58.100 0.061 0.000 1.461 706 Y CB -0.526 37.977 38.460 0.071 0.000 1.323 706 Y HN 0.076 nan 8.280 nan 0.000 0.590 707 P HA 0.160 nan 4.420 nan 0.000 0.279 707 P C 0.453 177.848 177.300 0.158 0.000 1.239 707 P CA 0.739 63.945 63.100 0.177 0.000 0.789 707 P CB 0.986 32.806 31.700 0.199 0.000 0.933 708 G N 2.862 111.721 108.800 0.097 0.000 2.175 708 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.265 708 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.265 708 G C 0.908 175.821 174.900 0.023 0.000 0.979 708 G CA 0.383 45.510 45.100 0.046 0.000 0.663 708 G HN 0.600 nan 8.290 nan 0.000 0.533 709 I N 0.098 120.718 120.570 0.084 0.000 2.361 709 I HA 0.050 4.220 4.170 -0.000 0.000 0.251 709 I C 2.777 178.960 176.117 0.109 0.000 1.133 709 I CA 1.996 63.368 61.300 0.120 0.000 1.413 709 I CB -0.334 37.796 38.000 0.217 0.000 1.073 709 I HN 0.394 nan 8.210 nan 0.000 0.424 710 A N 1.239 124.108 122.820 0.082 0.000 1.837 710 A HA -0.304 4.015 4.320 -0.000 0.000 0.216 710 A C 1.997 179.611 177.584 0.049 0.000 1.210 710 A CA 2.352 54.428 52.037 0.065 0.000 0.632 710 A CB -1.183 17.846 19.000 0.048 0.000 0.843 710 A HN 0.535 nan 8.150 nan 0.000 0.448 711 D N -0.833 119.581 120.400 0.024 0.000 2.106 711 D HA -0.225 4.415 4.640 -0.000 0.000 0.191 711 D C 2.050 178.339 176.300 -0.019 0.000 0.997 711 D CA 1.938 55.939 54.000 0.002 0.000 0.834 711 D CB -0.425 40.370 40.800 -0.010 0.000 0.956 711 D HN 0.356 nan 8.370 nan 0.000 0.448 712 R N 0.666 121.129 120.500 -0.063 0.000 2.119 712 R HA -0.152 4.188 4.340 -0.000 0.000 0.246 712 R C 2.115 178.388 176.300 -0.046 0.000 1.146 712 R CA 1.254 57.263 56.100 -0.152 0.000 0.962 712 R CB -0.544 29.552 30.300 -0.341 0.000 0.863 712 R HN 0.127 nan 8.270 nan 0.000 0.442 713 M N -0.080 119.578 119.600 0.097 0.000 2.254 713 M HA -0.059 4.421 4.480 -0.000 0.000 0.265 713 M C 1.991 178.360 176.300 0.114 0.000 1.066 713 M CA 1.457 56.873 55.300 0.194 0.000 1.123 713 M CB -0.590 32.130 32.600 0.201 0.000 1.388 713 M HN 0.242 nan 8.290 nan 0.000 0.425 714 Q N 1.271 121.112 119.800 0.069 0.000 2.061 714 Q HA -0.165 4.175 4.340 -0.000 0.000 0.204 714 Q C 2.094 178.119 176.000 0.042 0.000 0.984 714 Q CA 3.339 59.175 55.803 0.054 0.000 0.846 714 Q CB -0.401 28.357 28.738 0.033 0.000 0.902 714 Q HN 0.438 nan 8.270 nan 0.000 0.421 715 K N 0.660 121.067 120.400 0.012 0.000 1.965 715 K HA -0.118 4.202 4.320 -0.000 0.000 0.214 715 K C 1.936 178.537 176.600 0.000 0.000 1.042 715 K CA 1.516 57.797 56.287 -0.010 0.000 0.950 715 K CB -1.470 31.001 32.500 -0.047 0.000 0.733 715 K HN 0.394 nan 8.250 nan 0.000 0.441 716 E N 0.368 120.562 120.200 -0.011 0.000 2.217 716 E HA -0.230 4.120 4.350 -0.000 0.000 0.219 716 E C 1.963 178.602 176.600 0.065 0.000 1.070 716 E CA 1.752 58.154 56.400 0.003 0.000 0.889 716 E CB -0.409 29.326 29.700 0.058 0.000 0.768 716 E HN 0.554 nan 8.360 nan 0.000 0.465 717 I N 0.620 121.252 120.570 0.104 0.000 2.146 717 I HA -0.217 3.953 4.170 -0.000 0.000 0.231 717 I C 2.625 178.792 176.117 0.084 0.000 1.063 717 I CA 1.805 63.182 61.300 0.127 0.000 1.340 717 I CB -1.970 36.133 38.000 0.171 0.000 1.100 717 I HN 0.206 nan 8.210 nan 0.000 0.403 718 T N 0.861 115.462 114.554 0.077 0.000 2.774 718 T HA -0.297 4.053 4.350 -0.000 0.000 0.264 718 T C 1.826 176.521 174.700 -0.009 0.000 1.037 718 T CA 1.828 63.947 62.100 0.033 0.000 1.152 718 T CB -0.923 67.956 68.868 0.018 0.000 0.842 718 T HN 0.397 nan 8.240 nan 0.000 0.483 719 A N 0.920 123.731 122.820 -0.016 0.000 2.014 719 A HA 0.363 4.683 4.320 -0.000 0.000 0.218 719 A C 2.310 179.841 177.584 -0.088 0.000 1.163 719 A CA 0.940 52.951 52.037 -0.043 0.000 0.652 719 A CB -0.460 18.517 19.000 -0.037 0.000 0.808 719 A HN 0.590 nan 8.150 nan 0.000 0.449 720 L N -1.380 119.757 121.223 -0.143 0.000 2.616 720 L HA 0.325 4.665 4.340 -0.000 0.000 0.229 720 L C 0.938 177.548 176.870 -0.434 0.000 1.110 720 L CA 0.112 54.740 54.840 -0.353 0.000 0.884 720 L CB 0.067 41.798 42.059 -0.546 0.000 1.115 720 L HN 0.350 nan 8.230 nan 0.000 0.481 721 A N 0.039 122.766 122.820 -0.156 0.000 2.337 721 A HA 0.691 5.010 4.320 -0.000 0.000 0.331 721 A C -2.406 175.131 177.584 -0.078 0.000 1.137 721 A CA -1.634 50.388 52.037 -0.025 0.000 0.807 721 A CB 0.343 19.411 19.000 0.113 0.000 1.250 721 A HN -0.160 nan 8.150 nan 0.000 0.468 722 P HA -0.076 nan 4.420 nan 0.000 0.257 722 P C 0.934 178.167 177.300 -0.112 0.000 1.153 722 P CA 0.907 63.949 63.100 -0.097 0.000 0.762 722 P CB 0.305 31.932 31.700 -0.122 0.000 0.743 723 S N 1.191 116.849 115.700 -0.069 0.000 2.571 723 S HA -0.116 4.354 4.470 -0.000 0.000 0.245 723 S C 0.977 175.542 174.600 -0.058 0.000 0.976 723 S CA 1.231 59.398 58.200 -0.055 0.000 0.954 723 S CB -1.165 62.013 63.200 -0.038 0.000 0.756 723 S HN 0.574 nan 8.310 nan 0.000 0.535 724 T N -2.187 112.320 114.554 -0.077 0.000 3.200 724 T HA 0.464 4.814 4.350 -0.000 0.000 0.284 724 T C 0.115 174.760 174.700 -0.092 0.000 1.009 724 T CA -0.649 61.410 62.100 -0.067 0.000 0.907 724 T CB -0.074 68.764 68.868 -0.050 0.000 1.120 724 T HN 0.097 nan 8.240 nan 0.000 0.534 725 M N 2.479 121.990 119.600 -0.148 0.000 2.233 725 M HA 0.450 4.930 4.480 -0.000 0.000 0.355 725 M C 0.016 176.264 176.300 -0.086 0.000 1.191 725 M CA -1.359 53.823 55.300 -0.198 0.000 1.101 725 M CB 1.360 33.661 32.600 -0.498 0.000 1.592 725 M HN 0.178 nan 8.290 nan 0.000 0.461 726 K N 3.459 123.843 120.400 -0.026 0.000 2.297 726 K HA 0.466 4.786 4.320 -0.000 0.000 0.286 726 K C -1.181 175.461 176.600 0.070 0.000 1.053 726 K CA -0.070 56.227 56.287 0.017 0.000 0.940 726 K CB 0.478 32.993 32.500 0.026 0.000 1.019 726 K HN 0.647 nan 8.250 nan 0.000 0.475 727 I N 4.800 125.417 120.570 0.078 0.000 2.382 727 I HA 0.241 4.411 4.170 -0.000 0.000 0.286 727 I C -0.463 175.710 176.117 0.092 0.000 1.002 727 I CA -0.693 60.690 61.300 0.138 0.000 1.135 727 I CB 1.670 39.758 38.000 0.146 0.000 1.288 727 I HN 0.529 nan 8.210 nan 0.000 0.448 728 K N 6.298 126.752 120.400 0.089 0.000 2.358 728 K HA 0.562 4.881 4.320 -0.000 0.000 0.260 728 K C -1.292 175.339 176.600 0.052 0.000 0.956 728 K CA -0.760 55.562 56.287 0.057 0.000 0.834 728 K CB 1.556 34.081 32.500 0.043 0.000 1.102 728 K HN 0.359 nan 8.250 nan 0.000 0.431 729 I N 5.521 126.119 120.570 0.046 0.000 2.336 729 I HA 0.340 4.510 4.170 -0.000 0.000 0.292 729 I C -0.523 175.614 176.117 0.033 0.000 0.991 729 I CA -0.530 60.795 61.300 0.043 0.000 1.227 729 I CB 1.374 39.404 38.000 0.050 0.000 1.366 729 I HN 0.456 nan 8.210 nan 0.000 0.466 730 I N 6.311 126.897 120.570 0.028 0.000 2.439 730 I HA 0.601 4.771 4.170 -0.000 0.000 0.283 730 I C -0.175 175.955 176.117 0.021 0.000 1.023 730 I CA -0.449 60.864 61.300 0.022 0.000 1.100 730 I CB 1.661 39.671 38.000 0.017 0.000 1.238 730 I HN 0.603 nan 8.210 nan 0.000 0.445 731 A N 8.187 131.021 122.820 0.022 0.000 2.802 731 A HA 0.650 4.970 4.320 -0.000 0.000 0.344 731 A C -2.493 175.098 177.584 0.011 0.000 1.215 731 A CA -1.376 50.672 52.037 0.019 0.000 0.821 731 A CB -0.071 18.945 19.000 0.027 0.000 1.099 731 A HN 0.400 nan 8.150 nan 0.000 0.479 732 P HA 0.161 nan 4.420 nan 0.000 0.269 732 P C -2.252 175.046 177.300 -0.004 0.000 1.209 732 P CA -0.907 62.197 63.100 0.008 0.000 0.776 732 P CB 0.792 32.501 31.700 0.015 0.000 0.876 733 P HA -0.178 nan 4.420 nan 0.000 0.216 733 P C 1.409 178.684 177.300 -0.042 0.000 1.150 733 P CA 1.571 64.659 63.100 -0.020 0.000 0.837 733 P CB -0.110 31.585 31.700 -0.007 0.000 0.786 734 E N 0.061 120.251 120.200 -0.017 0.000 2.427 734 E HA -0.129 4.221 4.350 -0.000 0.000 0.196 734 E C 1.700 178.270 176.600 -0.051 0.000 1.028 734 E CA 0.382 56.772 56.400 -0.017 0.000 0.864 734 E CB -0.682 29.053 29.700 0.059 0.000 0.813 734 E HN 0.147 nan 8.360 nan 0.000 0.514 735 R N 1.165 121.640 120.500 -0.040 0.000 2.346 735 R HA -0.351 3.988 4.340 -0.000 0.000 0.244 735 R C 2.767 179.023 176.300 -0.072 0.000 1.074 735 R CA 3.956 60.032 56.100 -0.041 0.000 0.910 735 R CB -1.263 29.007 30.300 -0.049 0.000 0.970 735 R HN 0.442 nan 8.270 nan 0.000 0.432 736 K N 0.027 120.304 120.400 -0.204 0.000 2.097 736 K HA -0.228 4.091 4.320 -0.000 0.000 0.214 736 K C 1.827 178.380 176.600 -0.078 0.000 1.052 736 K CA 2.393 58.505 56.287 -0.291 0.000 0.932 736 K CB -1.145 30.932 32.500 -0.705 0.000 0.716 736 K HN 0.458 nan 8.250 nan 0.000 0.455 737 Y N 0.549 120.859 120.300 0.017 0.000 2.458 737 Y HA 0.146 4.696 4.550 -0.000 0.000 0.256 737 Y C 2.706 178.683 175.900 0.128 0.000 1.159 737 Y CA -0.379 57.759 58.100 0.062 0.000 1.261 737 Y CB -0.658 37.822 38.460 0.033 0.000 1.119 737 Y HN 0.417 nan 8.280 nan 0.000 0.524 738 S N -0.342 115.472 115.700 0.190 0.000 2.390 738 S HA -0.259 4.211 4.470 -0.000 0.000 0.234 738 S C 1.995 176.667 174.600 0.121 0.000 1.063 738 S CA 2.043 60.323 58.200 0.134 0.000 1.108 738 S CB -1.199 62.042 63.200 0.068 0.000 0.975 738 S HN 0.184 nan 8.310 nan 0.000 0.442 739 V N 0.495 120.473 119.914 0.108 0.000 2.252 739 V HA -0.199 3.921 4.120 -0.000 0.000 0.249 739 V C 2.207 178.335 176.094 0.057 0.000 1.056 739 V CA 2.205 64.537 62.300 0.053 0.000 1.022 739 V CB -1.410 30.441 31.823 0.047 0.000 0.641 739 V HN 0.737 nan 8.190 nan 0.000 0.445 740 W N 0.681 121.977 121.300 -0.007 0.000 2.302 740 W HA -0.277 4.383 4.660 -0.000 0.000 0.320 740 W C 2.341 178.846 176.519 -0.023 0.000 1.241 740 W CA 2.538 59.866 57.345 -0.029 0.000 1.264 740 W CB -0.432 29.004 29.460 -0.039 0.000 1.154 740 W HN 0.196 nan 8.180 nan 0.000 0.483 741 I N 0.363 121.053 120.570 0.201 0.000 2.091 741 I HA -0.324 3.846 4.170 -0.000 0.000 0.239 741 I C 2.612 178.647 176.117 -0.135 0.000 1.061 741 I CA 1.881 63.213 61.300 0.054 0.000 1.317 741 I CB -1.734 36.378 38.000 0.187 0.000 1.031 741 I HN 0.239 nan 8.210 nan 0.000 0.401 742 G N 0.663 109.414 108.800 -0.083 0.000 2.469 742 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.219 742 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.219 742 G C 1.664 176.416 174.900 -0.247 0.000 1.150 742 G CA 1.073 46.107 45.100 -0.110 0.000 0.763 742 G HN 0.536 nan 8.290 nan 0.000 0.561 743 G N 0.466 109.068 108.800 -0.331 0.000 2.480 743 G HA2 -0.252 3.707 3.960 -0.000 0.000 0.216 743 G HA3 -0.252 3.707 3.960 -0.000 0.000 0.216 743 G C 2.110 176.708 174.900 -0.503 0.000 1.200 743 G CA 1.834 46.667 45.100 -0.444 0.000 0.782 743 G HN 0.565 nan 8.290 nan 0.000 0.554 744 S N 0.358 115.644 115.700 -0.690 0.000 2.368 744 S HA -0.163 4.307 4.470 -0.000 0.000 0.226 744 S C 2.394 176.822 174.600 -0.287 0.000 1.044 744 S CA 1.569 59.411 58.200 -0.598 0.000 1.062 744 S CB -0.368 62.405 63.200 -0.712 0.000 0.931 744 S HN 0.368 nan 8.310 nan 0.000 0.440 745 I N 1.065 121.506 120.570 -0.216 0.000 2.045 745 I HA -0.203 3.967 4.170 -0.000 0.000 0.233 745 I C 2.499 178.526 176.117 -0.150 0.000 1.048 745 I CA 1.782 63.012 61.300 -0.117 0.000 1.313 745 I CB -0.607 37.356 38.000 -0.062 0.000 1.043 745 I HN 0.362 nan 8.210 nan 0.000 0.393 746 L N 0.942 122.038 121.223 -0.212 0.000 2.089 746 L HA -0.303 4.037 4.340 -0.000 0.000 0.213 746 L C 2.635 179.212 176.870 -0.489 0.000 1.079 746 L CA 1.968 56.609 54.840 -0.331 0.000 0.758 746 L CB -0.401 41.369 42.059 -0.482 0.000 0.891 746 L HN 0.319 nan 8.230 nan 0.000 0.433 747 A N -0.544 122.009 122.820 -0.445 0.000 1.892 747 A HA -0.238 4.082 4.320 -0.000 0.000 0.218 747 A C 2.126 179.785 177.584 0.124 0.000 1.188 747 A CA 2.121 54.033 52.037 -0.209 0.000 0.631 747 A CB -0.945 18.003 19.000 -0.086 0.000 0.822 747 A HN 0.662 nan 8.150 nan 0.000 0.447 748 S N -0.769 114.961 115.700 0.050 0.000 2.679 748 S HA 0.470 4.940 4.470 -0.000 0.000 0.233 748 S C 0.129 174.784 174.600 0.092 0.000 0.951 748 S CA -0.379 57.884 58.200 0.105 0.000 0.973 748 S CB -0.314 62.926 63.200 0.066 0.000 0.778 748 S HN 0.321 nan 8.310 nan 0.000 0.477 749 L N 2.719 123.997 121.223 0.092 0.000 2.275 749 L HA 0.278 4.618 4.340 -0.000 0.000 0.288 749 L C 1.701 178.648 176.870 0.128 0.000 1.046 749 L CA -0.401 54.488 54.840 0.081 0.000 0.805 749 L CB 1.371 43.455 42.059 0.041 0.000 1.193 749 L HN 0.402 nan 8.230 nan 0.000 0.426 750 S N 1.512 117.268 115.700 0.093 0.000 2.401 750 S HA -0.331 4.138 4.470 -0.000 0.000 0.236 750 S C 1.906 176.560 174.600 0.089 0.000 1.058 750 S CA 2.241 60.492 58.200 0.086 0.000 1.151 750 S CB -1.124 62.109 63.200 0.055 0.000 1.049 750 S HN 0.878 nan 8.310 nan 0.000 0.432 751 T N -0.025 114.573 114.554 0.073 0.000 2.649 751 T HA -0.280 4.069 4.350 -0.000 0.000 0.268 751 T C 1.447 176.189 174.700 0.069 0.000 1.036 751 T CA 1.760 63.897 62.100 0.062 0.000 1.157 751 T CB -1.247 67.653 68.868 0.054 0.000 0.861 751 T HN 0.395 nan 8.240 nan 0.000 0.445 752 F N 2.579 122.473 119.950 -0.093 0.000 2.269 752 F HA -0.009 4.518 4.527 -0.000 0.000 0.301 752 F C 2.607 178.283 175.800 -0.206 0.000 1.082 752 F CA 1.050 58.911 58.000 -0.231 0.000 1.360 752 F CB -0.839 37.964 39.000 -0.329 0.000 1.041 752 F HN 0.108 nan 8.300 nan 0.000 0.512 753 Q N 0.039 119.833 119.800 -0.011 0.000 2.615 753 Q HA -0.136 4.204 4.340 -0.000 0.000 0.220 753 Q C 1.687 177.721 176.000 0.056 0.000 0.981 753 Q CA 1.087 56.981 55.803 0.151 0.000 0.939 753 Q CB -0.638 28.213 28.738 0.189 0.000 0.982 753 Q HN 0.625 nan 8.270 nan 0.000 0.550 754 Q N -1.447 118.270 119.800 -0.139 0.000 2.481 754 Q HA 0.240 4.580 4.340 -0.000 0.000 0.219 754 Q C 1.873 177.757 176.000 -0.193 0.000 0.920 754 Q CA 0.589 56.336 55.803 -0.093 0.000 0.915 754 Q CB -0.369 28.332 28.738 -0.062 0.000 1.057 754 Q HN 0.455 nan 8.270 nan 0.000 0.581 755 M N -0.149 119.169 119.600 -0.469 0.000 2.426 755 M HA -0.124 4.356 4.480 -0.000 0.000 0.261 755 M C -0.093 175.910 176.300 -0.496 0.000 1.068 755 M CA 0.854 55.833 55.300 -0.536 0.000 1.066 755 M CB -0.368 31.703 32.600 -0.882 0.000 1.399 755 M HN 0.106 nan 8.290 nan 0.000 0.449 756 W N 1.352 122.346 121.300 -0.511 0.000 2.417 756 W HA 0.084 4.744 4.660 -0.000 0.000 0.332 756 W C -0.207 176.312 176.519 -0.001 0.000 1.413 756 W CA -0.510 56.695 57.345 -0.232 0.000 1.299 756 W CB -0.136 29.193 29.460 -0.219 0.000 1.304 756 W HN -0.002 nan 8.180 nan 0.000 0.565 757 I N 4.967 125.816 120.570 0.466 0.000 2.322 757 I HA 0.077 4.247 4.170 -0.000 0.000 0.292 757 I C 0.982 177.388 176.117 0.481 0.000 1.060 757 I CA -0.480 61.047 61.300 0.378 0.000 1.309 757 I CB -0.168 38.065 38.000 0.389 0.000 1.415 757 I HN 0.315 nan 8.210 nan 0.000 0.492 758 T N 1.829 116.561 114.554 0.297 0.000 2.904 758 T HA 0.314 4.663 4.350 -0.000 0.000 0.290 758 T C 1.292 176.113 174.700 0.203 0.000 1.018 758 T CA -0.151 62.103 62.100 0.258 0.000 1.075 758 T CB 1.731 70.680 68.868 0.136 0.000 0.986 758 T HN 0.706 nan 8.240 nan 0.000 0.523 759 K N 0.925 121.508 120.400 0.305 0.000 2.074 759 K HA -0.185 4.134 4.320 -0.000 0.000 0.209 759 K C 2.280 178.898 176.600 0.030 0.000 1.048 759 K CA 2.219 58.606 56.287 0.168 0.000 0.926 759 K CB -1.489 31.164 32.500 0.255 0.000 0.713 759 K HN 0.842 nan 8.250 nan 0.000 0.444 760 Q N -0.044 119.786 119.800 0.050 0.000 2.084 760 Q HA -0.192 4.148 4.340 -0.000 0.000 0.202 760 Q C 2.108 178.096 176.000 -0.020 0.000 0.978 760 Q CA 1.972 57.785 55.803 0.016 0.000 0.844 760 Q CB -0.064 28.686 28.738 0.020 0.000 0.898 760 Q HN 0.815 nan 8.270 nan 0.000 0.426 761 E N -0.536 119.660 120.200 -0.007 0.000 2.031 761 E HA -0.224 4.126 4.350 -0.000 0.000 0.193 761 E C 1.873 178.414 176.600 -0.098 0.000 0.994 761 E CA 1.390 57.774 56.400 -0.026 0.000 0.800 761 E CB -0.355 29.359 29.700 0.023 0.000 0.752 761 E HN 0.407 nan 8.360 nan 0.000 0.447 762 Y N 2.261 122.377 120.300 -0.307 0.000 2.207 762 Y HA -0.281 4.269 4.550 -0.000 0.000 0.287 762 Y C 1.714 177.424 175.900 -0.316 0.000 1.156 762 Y CA 1.863 59.676 58.100 -0.480 0.000 1.182 762 Y CB -0.134 37.600 38.460 -1.210 0.000 0.979 762 Y HN -0.014 nan 8.280 nan 0.000 0.521 763 D N 0.330 120.587 120.400 -0.237 0.000 2.088 763 D HA -0.208 4.432 4.640 -0.000 0.000 0.191 763 D C 2.468 178.618 176.300 -0.250 0.000 0.992 763 D CA 2.297 56.168 54.000 -0.215 0.000 0.831 763 D CB -0.805 39.964 40.800 -0.053 0.000 0.973 763 D HN 0.598 nan 8.370 nan 0.000 0.447 764 E N 0.532 120.635 120.200 -0.163 0.000 2.219 764 E HA 0.047 4.397 4.350 -0.000 0.000 0.198 764 E C 0.967 177.477 176.600 -0.150 0.000 0.998 764 E CA 1.480 57.804 56.400 -0.127 0.000 0.818 764 E CB -0.370 29.281 29.700 -0.081 0.000 0.741 764 E HN 0.437 nan 8.360 nan 0.000 0.477 765 A N -1.356 121.336 122.820 -0.213 0.000 2.430 765 A HA 0.737 5.057 4.320 -0.000 0.000 0.300 765 A C 0.946 178.351 177.584 -0.297 0.000 1.124 765 A CA -0.256 51.666 52.037 -0.192 0.000 0.766 765 A CB 1.292 20.211 19.000 -0.135 0.000 1.328 765 A HN 0.778 nan 8.150 nan 0.000 0.424 766 G N -0.305 108.366 108.800 -0.214 0.000 2.750 766 G HA2 0.400 4.360 3.960 -0.000 0.000 0.250 766 G HA3 0.400 4.360 3.960 -0.000 0.000 0.250 766 G C -1.492 173.228 174.900 -0.301 0.000 1.230 766 G CA -0.458 44.499 45.100 -0.238 0.000 0.883 766 G HN 0.512 nan 8.290 nan 0.000 0.573 767 P HA 0.010 nan 4.420 nan 0.000 0.258 767 P C 1.160 178.466 177.300 0.009 0.000 1.319 767 P CA 0.685 63.795 63.100 0.018 0.000 0.785 767 P CB 0.056 31.923 31.700 0.279 0.000 1.252 768 S N -0.706 114.977 115.700 -0.029 0.000 2.496 768 S HA -0.062 4.408 4.470 -0.000 0.000 0.224 768 S C 1.764 176.320 174.600 -0.073 0.000 0.996 768 S CA -0.044 58.169 58.200 0.020 0.000 0.927 768 S CB -1.143 62.134 63.200 0.127 0.000 0.774 768 S HN 0.036 nan 8.310 nan 0.000 0.524 769 I N 2.880 123.411 120.570 -0.065 0.000 2.597 769 I HA -0.174 3.996 4.170 -0.000 0.000 0.262 769 I C 1.823 177.898 176.117 -0.071 0.000 1.194 769 I CA 0.650 61.923 61.300 -0.045 0.000 1.437 769 I CB -0.483 37.489 38.000 -0.046 0.000 1.096 769 I HN 0.178 nan 8.210 nan 0.000 0.451 770 V N 0.439 120.235 119.914 -0.196 0.000 2.343 770 V HA -0.321 3.798 4.120 -0.000 0.000 0.247 770 V C 2.293 178.243 176.094 -0.240 0.000 1.051 770 V CA 2.452 64.601 62.300 -0.250 0.000 1.036 770 V CB -1.533 30.094 31.823 -0.326 0.000 0.654 770 V HN 0.547 nan 8.190 nan 0.000 0.451 771 H N -0.213 118.860 119.070 0.003 0.000 2.421 771 H HA -0.037 4.519 4.556 -0.000 0.000 0.298 771 H C 2.500 177.834 175.328 0.010 0.000 1.087 771 H CA 1.174 57.224 56.048 0.002 0.000 1.330 771 H CB -0.187 29.582 29.762 0.013 0.000 1.388 771 H HN 0.236 nan 8.280 nan 0.000 0.526 772 R N 1.357 121.927 120.500 0.116 0.000 2.113 772 R HA -0.096 4.244 4.340 -0.000 0.000 0.231 772 R C 1.312 177.654 176.300 0.071 0.000 1.129 772 R CA 1.332 57.480 56.100 0.079 0.000 0.915 772 R CB -0.691 29.642 30.300 0.054 0.000 0.837 772 R HN 0.395 nan 8.270 nan 0.000 0.430 773 K N 1.028 121.464 120.400 0.060 0.000 2.547 773 K HA 0.121 4.441 4.320 -0.000 0.000 0.275 773 K C 0.324 177.005 176.600 0.134 0.000 1.001 773 K CA 1.269 57.620 56.287 0.106 0.000 1.111 773 K CB -1.667 30.896 32.500 0.105 0.000 0.832 773 K HN 0.682 nan 8.250 nan 0.000 0.485 774 C N 0.000 119.411 119.300 0.184 0.000 2.653 774 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 774 C CA 0.000 59.131 59.018 0.188 0.000 1.963 774 C CB 0.000 27.815 27.740 0.125 0.000 2.134 774 C HN 0.000 nan 8.230 nan 0.000 0.568