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 3h72_1_A DATA FIRST_RESID 320 DATA SEQUENCE GAALTEKTDI FESGRNGKPN KDGIKSYRIP ALLKTDKGTL IAGADERRLH DATA SEQUENCE SSDWGDIGMV IRRSEDNGKT WGDRVTITNL RDNPKASDPS IGSPVNIDMV DATA SEQUENCE LVQDPETKRI FSIYDMFPEG KGIFGMSSQK EEAYKKIDGK TYQILYREGE DATA SEQUENCE KGAYTIRENG TVYTPDGKAT DYRVVVDPVK PAYSDKGDLY KGNQLLGNIY DATA SEQUENCE FTTNKTSPFR IAKDSYLWMS YSDDDGKTWS APQDITPMVK ADWMKFLGVG DATA SEQUENCE PGTGIVLRNG PHKGRILIPV YTTNNVSHLN GSQSSRIIYS DDHGKTWHAG DATA SEQUENCE EAVNDNRQVD GQKIHSSTMN NRRAQNTEST VVQLNNGDVK LFMRGLTGDL DATA SEQUENCE QVATSKDGGV TWEKDIKRYP QVKDVYVQMS AIHTMHEGKE YIILSNAGGP DATA SEQUENCE KRENGMVHLA RVEENGELTW LKHNPIQKGE FAYNSLQELG NGEYGILYEH DATA SEQUENCE TEKGQNAYTL SFRKFNWDFL SKDL 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 320 G HA2 0.000 nan 3.960 nan 0.000 0.244 320 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 320 G C 0.000 174.951 174.900 0.085 0.000 0.946 320 G CA 0.000 45.140 45.100 0.066 0.000 0.502 321 A N 0.831 123.700 122.820 0.081 0.000 2.531 321 A HA 0.724 5.044 4.320 0.000 0.000 0.236 321 A C 0.835 178.494 177.584 0.125 0.000 1.062 321 A CA 0.867 52.976 52.037 0.119 0.000 0.760 321 A CB 0.569 19.635 19.000 0.110 0.000 0.995 321 A HN 2.381 nan 8.150 nan 0.000 0.501 322 A N 1.976 124.891 122.820 0.159 0.000 2.408 322 A HA 0.632 4.952 4.320 0.000 0.000 0.295 322 A C -1.177 176.431 177.584 0.038 0.000 1.040 322 A CA -0.355 51.739 52.037 0.095 0.000 0.707 322 A CB 1.114 20.169 19.000 0.091 0.000 1.235 322 A HN 1.745 nan 8.150 nan 0.000 0.418 323 L N 2.757 123.947 121.223 -0.056 0.000 2.476 323 L HA 0.685 5.025 4.340 0.000 0.000 0.269 323 L C 0.353 177.164 176.870 -0.100 0.000 0.965 323 L CA 0.199 54.919 54.840 -0.199 0.000 0.845 323 L CB 2.035 43.822 42.059 -0.452 0.000 1.259 323 L HN 0.894 nan 8.230 nan 0.000 0.403 324 T N 0.657 115.169 114.554 -0.070 0.000 2.828 324 T HA 0.421 4.771 4.350 0.000 0.000 0.290 324 T C 0.289 174.978 174.700 -0.018 0.000 1.019 324 T CA -0.558 61.530 62.100 -0.020 0.000 1.031 324 T CB 0.570 69.448 68.868 0.016 0.000 1.001 324 T HN 0.692 nan 8.240 nan 0.000 0.531 325 E N 0.970 121.179 120.200 0.016 0.000 2.404 325 E HA 0.154 4.504 4.350 0.000 0.000 0.261 325 E C 0.292 176.923 176.600 0.052 0.000 1.074 325 E CA -0.581 55.835 56.400 0.027 0.000 0.917 325 E CB 0.559 30.282 29.700 0.037 0.000 0.965 325 E HN 0.683 nan 8.360 nan 0.000 0.433 326 K N 0.672 121.110 120.400 0.063 0.000 2.326 326 K HA 0.161 4.482 4.320 0.000 0.000 0.275 326 K C -0.772 175.874 176.600 0.078 0.000 1.018 326 K CA -0.023 56.318 56.287 0.089 0.000 0.962 326 K CB 0.754 33.324 32.500 0.117 0.000 0.953 326 K HN 0.170 nan 8.250 nan 0.000 0.475 327 T N 3.069 117.678 114.554 0.093 0.000 2.786 327 T HA 0.154 4.504 4.350 0.000 0.000 0.283 327 T C -1.220 173.456 174.700 -0.039 0.000 0.992 327 T CA -0.866 61.278 62.100 0.073 0.000 0.954 327 T CB 1.027 70.007 68.868 0.187 0.000 0.934 327 T HN 0.525 nan 8.240 nan 0.000 0.440 328 D N 3.373 123.722 120.400 -0.083 0.000 2.317 328 D HA 0.182 4.822 4.640 0.000 0.000 0.252 328 D C 0.934 177.041 176.300 -0.321 0.000 1.174 328 D CA -0.456 53.445 54.000 -0.164 0.000 0.866 328 D CB 1.081 41.824 40.800 -0.096 0.000 1.127 328 D HN 0.267 nan 8.370 nan 0.000 0.467 329 I N 0.837 121.113 120.570 -0.489 0.000 2.810 329 I HA 0.056 4.226 4.170 0.000 0.000 0.262 329 I C 0.560 176.057 176.117 -1.034 0.000 1.131 329 I CA 0.616 61.379 61.300 -0.896 0.000 1.453 329 I CB -0.254 37.043 38.000 -1.172 0.000 1.161 329 I HN 0.128 nan 8.210 nan 0.000 0.444 330 F N 1.805 121.447 119.950 -0.512 0.000 2.500 330 F HA 0.387 4.915 4.527 0.000 0.000 0.349 330 F C 0.201 175.717 175.800 -0.474 0.000 1.127 330 F CA -0.836 56.686 58.000 -0.796 0.000 0.998 330 F CB 0.982 39.283 39.000 -1.166 0.000 1.237 330 F HN -0.102 nan 8.300 nan 0.000 0.439 331 E N 1.973 122.091 120.200 -0.136 0.000 2.167 331 E HA 0.401 4.751 4.350 0.000 0.000 0.284 331 E C -0.220 176.520 176.600 0.234 0.000 1.016 331 E CA -0.596 55.831 56.400 0.046 0.000 0.817 331 E CB 1.245 30.949 29.700 0.006 0.000 1.080 331 E HN 0.570 nan 8.360 nan 0.000 0.397 332 S N 1.809 117.627 115.700 0.197 0.000 2.645 332 S HA 0.536 5.006 4.470 0.000 0.000 0.266 332 S C 0.720 175.356 174.600 0.060 0.000 1.258 332 S CA -0.675 57.616 58.200 0.150 0.000 0.990 332 S CB 1.374 64.620 63.200 0.076 0.000 0.967 332 S HN 0.513 nan 8.310 nan 0.000 0.556 333 G N -0.137 108.669 108.800 0.011 0.000 2.508 333 G HA2 0.580 4.540 3.960 0.000 0.000 0.278 333 G HA3 0.580 4.540 3.960 0.000 0.000 0.278 333 G C -0.386 174.500 174.900 -0.023 0.000 1.389 333 G CA -1.156 43.939 45.100 -0.007 0.000 1.050 333 G HN 1.028 nan 8.290 nan 0.000 0.522 334 R N -2.503 117.981 120.500 -0.027 0.000 2.808 334 R HA 0.515 4.855 4.340 0.000 0.000 0.272 334 R C -0.382 175.895 176.300 -0.038 0.000 0.995 334 R CA -0.763 55.316 56.100 -0.035 0.000 0.917 334 R CB 0.731 31.017 30.300 -0.025 0.000 1.217 334 R HN 0.361 nan 8.270 nan 0.000 0.471 335 N N -0.027 118.646 118.700 -0.045 0.000 2.708 335 N HA -0.198 4.542 4.740 0.000 0.000 0.249 335 N C 0.728 176.211 175.510 -0.045 0.000 1.097 335 N CA 1.944 54.969 53.050 -0.042 0.000 0.710 335 N CB -1.107 37.361 38.487 -0.031 0.000 1.032 335 N HN 1.158 nan 8.380 nan 0.000 0.551 336 G N -1.973 106.794 108.800 -0.055 0.000 2.179 336 G HA2 -0.385 3.575 3.960 0.000 0.000 0.260 336 G HA3 -0.385 3.575 3.960 0.000 0.000 0.260 336 G C 0.084 174.957 174.900 -0.046 0.000 0.977 336 G CA 0.825 45.892 45.100 -0.054 0.000 0.641 336 G HN 0.556 nan 8.290 nan 0.000 0.533 337 K N 0.732 121.107 120.400 -0.041 0.000 2.087 337 K HA 0.537 4.857 4.320 0.000 0.000 0.255 337 K C -2.498 174.079 176.600 -0.038 0.000 0.988 337 K CA -2.034 54.232 56.287 -0.034 0.000 0.915 337 K CB 1.142 33.627 32.500 -0.026 0.000 1.043 337 K HN 0.011 nan 8.250 nan 0.000 0.457 338 P HA -0.014 nan 4.420 nan 0.000 0.274 338 P C -0.853 176.434 177.300 -0.022 0.000 1.237 338 P CA -0.401 62.674 63.100 -0.041 0.000 0.793 338 P CB 0.452 32.129 31.700 -0.040 0.000 0.977 339 N N 0.728 119.421 118.700 -0.011 0.000 2.381 339 N HA 0.097 4.837 4.740 0.000 0.000 0.289 339 N C 1.055 176.575 175.510 0.018 0.000 1.288 339 N CA -0.753 52.307 53.050 0.017 0.000 0.960 339 N CB 0.433 38.957 38.487 0.061 0.000 1.116 339 N HN 0.275 nan 8.380 nan 0.000 0.557 340 K N -1.205 119.212 120.400 0.029 0.000 2.281 340 K HA -0.123 4.197 4.320 0.000 0.000 0.203 340 K C 0.012 176.626 176.600 0.024 0.000 1.046 340 K CA 1.567 57.868 56.287 0.022 0.000 0.938 340 K CB -0.092 32.422 32.500 0.023 0.000 0.737 340 K HN 0.457 nan 8.250 nan 0.000 0.458 341 D N 0.191 120.613 120.400 0.037 0.000 2.363 341 D HA 0.094 4.734 4.640 0.000 0.000 0.214 341 D C 0.659 176.965 176.300 0.010 0.000 1.093 341 D CA 0.690 54.710 54.000 0.034 0.000 0.837 341 D CB 0.889 41.729 40.800 0.066 0.000 0.948 341 D HN 0.512 nan 8.370 nan 0.000 0.507 342 G N 1.494 110.292 108.800 -0.003 0.000 2.136 342 G HA2 -0.282 3.678 3.960 0.000 0.000 0.242 342 G HA3 -0.282 3.678 3.960 0.000 0.000 0.242 342 G C 0.219 175.085 174.900 -0.056 0.000 0.989 342 G CA -0.222 44.863 45.100 -0.025 0.000 0.682 342 G HN 0.358 nan 8.290 nan 0.000 0.522 343 I N -0.059 120.472 120.570 -0.065 0.000 2.354 343 I HA 0.329 4.499 4.170 0.000 0.000 0.292 343 I C 1.376 177.405 176.117 -0.147 0.000 0.989 343 I CA -0.882 60.329 61.300 -0.148 0.000 1.188 343 I CB 1.581 39.447 38.000 -0.224 0.000 1.342 343 I HN -0.040 nan 8.210 nan 0.000 0.457 344 K N 2.486 122.779 120.400 -0.179 0.000 2.116 344 K HA 0.040 4.361 4.320 0.000 0.000 0.203 344 K C 0.710 177.212 176.600 -0.163 0.000 1.052 344 K CA 0.741 56.941 56.287 -0.144 0.000 0.952 344 K CB 0.213 32.632 32.500 -0.135 0.000 0.729 344 K HN 0.640 nan 8.250 nan 0.000 0.446 345 S N -0.834 114.709 115.700 -0.263 0.000 2.588 345 S HA 0.483 4.953 4.470 0.000 0.000 0.275 345 S C -1.849 172.506 174.600 -0.409 0.000 1.130 345 S CA -0.864 57.193 58.200 -0.238 0.000 0.855 345 S CB 0.912 63.990 63.200 -0.202 0.000 1.116 345 S HN 0.081 nan 8.310 nan 0.000 0.472 346 Y N 1.078 121.326 120.300 -0.088 0.000 2.462 346 Y HA 0.750 5.301 4.550 0.000 0.000 0.346 346 Y C 0.633 176.477 175.900 -0.093 0.000 0.976 346 Y CA -0.623 57.405 58.100 -0.121 0.000 1.044 346 Y CB 2.135 40.547 38.460 -0.081 0.000 1.230 346 Y HN 0.711 nan 8.280 nan 0.000 0.455 347 R N 1.924 122.425 120.500 0.002 0.000 2.752 347 R HA 0.521 4.861 4.340 0.000 0.000 0.271 347 R C -1.518 174.712 176.300 -0.118 0.000 1.026 347 R CA -1.084 54.982 56.100 -0.056 0.000 0.901 347 R CB 2.070 32.306 30.300 -0.107 0.000 1.243 347 R HN 0.641 nan 8.270 nan 0.000 0.463 348 I N 0.079 120.547 120.570 -0.170 0.000 7.356 348 I HA -0.141 4.029 4.170 0.000 0.000 0.126 348 I C -2.322 173.798 176.117 0.004 0.000 1.829 348 I CA -0.194 61.067 61.300 -0.065 0.000 2.068 348 I CB -2.135 35.840 38.000 -0.041 0.000 3.620 348 I HN 0.493 nan 8.210 nan 0.000 0.179 349 P HA 0.491 nan 4.420 nan 0.000 0.274 349 P C -0.369 177.000 177.300 0.116 0.000 1.231 349 P CA -0.140 62.994 63.100 0.056 0.000 0.790 349 P CB 2.033 33.773 31.700 0.067 0.000 0.951 350 A N 2.870 125.766 122.820 0.127 0.000 2.408 350 A HA 0.590 4.910 4.320 0.000 0.000 0.295 350 A C -1.586 176.120 177.584 0.203 0.000 1.040 350 A CA -0.599 51.538 52.037 0.166 0.000 0.707 350 A CB 1.021 20.113 19.000 0.152 0.000 1.235 350 A HN 0.491 nan 8.150 nan 0.000 0.418 351 L N 2.772 124.134 121.223 0.231 0.000 2.356 351 L HA 0.863 5.203 4.340 0.000 0.000 0.277 351 L C -1.466 175.558 176.870 0.258 0.000 0.996 351 L CA -0.666 54.335 54.840 0.268 0.000 0.822 351 L CB 1.622 43.870 42.059 0.315 0.000 1.256 351 L HN 0.717 nan 8.230 nan 0.000 0.413 352 L N 4.443 125.819 121.223 0.255 0.000 2.409 352 L HA 0.610 4.950 4.340 0.000 0.000 0.272 352 L C -1.107 175.881 176.870 0.196 0.000 0.980 352 L CA -0.518 54.460 54.840 0.230 0.000 0.826 352 L CB 1.608 43.813 42.059 0.242 0.000 1.268 352 L HN 0.634 nan 8.230 nan 0.000 0.407 353 K N 2.950 123.453 120.400 0.172 0.000 2.253 353 K HA 0.556 4.876 4.320 0.000 0.000 0.277 353 K C -0.138 176.528 176.600 0.111 0.000 1.053 353 K CA -0.144 56.218 56.287 0.125 0.000 0.892 353 K CB 0.815 33.385 32.500 0.116 0.000 1.102 353 K HN 0.778 nan 8.250 nan 0.000 0.469 354 T N 0.084 114.689 114.554 0.085 0.000 2.824 354 T HA 0.100 4.450 4.350 0.000 0.000 0.277 354 T C 1.068 175.798 174.700 0.050 0.000 0.975 354 T CA -0.084 62.060 62.100 0.073 0.000 0.966 354 T CB 0.731 69.632 68.868 0.054 0.000 1.054 354 T HN 0.688 nan 8.240 nan 0.000 0.533 355 D N 0.215 120.641 120.400 0.042 0.000 2.182 355 D HA -0.178 4.462 4.640 0.000 0.000 0.201 355 D C 1.390 177.697 176.300 0.012 0.000 0.986 355 D CA 1.183 55.201 54.000 0.029 0.000 0.847 355 D CB -0.214 40.600 40.800 0.024 0.000 0.942 355 D HN 0.660 nan 8.370 nan 0.000 0.467 356 K N -0.342 120.060 120.400 0.003 0.000 2.525 356 K HA 0.147 4.467 4.320 0.000 0.000 0.192 356 K C 1.262 177.852 176.600 -0.018 0.000 1.029 356 K CA 0.542 56.822 56.287 -0.011 0.000 1.029 356 K CB 0.220 32.708 32.500 -0.020 0.000 0.814 356 K HN 0.394 nan 8.250 nan 0.000 0.503 357 G N 1.230 110.025 108.800 -0.009 0.000 2.175 357 G HA2 -0.240 3.720 3.960 0.000 0.000 0.244 357 G HA3 -0.240 3.720 3.960 0.000 0.000 0.244 357 G C 0.253 175.129 174.900 -0.040 0.000 0.982 357 G CA 0.237 45.325 45.100 -0.020 0.000 0.641 357 G HN 0.294 nan 8.290 nan 0.000 0.527 358 T N 1.344 115.876 114.554 -0.036 0.000 2.918 358 T HA 0.536 4.886 4.350 0.000 0.000 0.302 358 T C 0.547 175.225 174.700 -0.036 0.000 1.045 358 T CA 0.126 62.190 62.100 -0.061 0.000 1.114 358 T CB 1.510 70.357 68.868 -0.035 0.000 0.965 358 T HN 0.307 nan 8.240 nan 0.000 0.540 359 L N 3.418 124.577 121.223 -0.106 0.000 2.296 359 L HA 0.533 4.873 4.340 0.000 0.000 0.286 359 L C -0.283 176.646 176.870 0.098 0.000 1.023 359 L CA -0.655 54.170 54.840 -0.024 0.000 0.812 359 L CB 1.066 43.027 42.059 -0.163 0.000 1.223 359 L HN 0.509 nan 8.230 nan 0.000 0.421 360 I N 3.177 123.880 120.570 0.222 0.000 2.362 360 I HA 0.448 4.618 4.170 0.000 0.000 0.289 360 I C 0.104 176.430 176.117 0.349 0.000 0.994 360 I CA -0.378 61.104 61.300 0.303 0.000 1.158 360 I CB 1.896 40.072 38.000 0.294 0.000 1.315 360 I HN 0.606 nan 8.210 nan 0.000 0.451 361 A N 5.345 128.400 122.820 0.391 0.000 2.256 361 A HA 0.767 5.087 4.320 0.000 0.000 0.317 361 A C 0.123 177.911 177.584 0.341 0.000 1.318 361 A CA -0.412 51.804 52.037 0.298 0.000 0.894 361 A CB 0.692 19.712 19.000 0.033 0.000 1.165 361 A HN 0.807 nan 8.150 nan 0.000 0.525 362 G N 0.537 109.464 108.800 0.212 0.000 2.441 362 G HA2 0.837 4.797 3.960 0.000 0.000 0.334 362 G HA3 0.837 4.797 3.960 0.000 0.000 0.334 362 G C -0.335 174.485 174.900 -0.134 0.000 1.161 362 G CA -0.019 45.116 45.100 0.057 0.000 0.935 362 G HN 1.810 nan 8.290 nan 0.000 0.488 363 A N 0.744 123.366 122.820 -0.331 0.000 2.566 363 A HA 0.603 4.923 4.320 0.000 0.000 0.290 363 A C -1.795 175.610 177.584 -0.299 0.000 1.071 363 A CA -0.736 51.059 52.037 -0.403 0.000 0.658 363 A CB 1.191 19.672 19.000 -0.865 0.000 1.285 363 A HN 0.516 nan 8.150 nan 0.000 0.427 364 D N 1.236 121.513 120.400 -0.205 0.000 2.295 364 D HA 0.425 5.065 4.640 0.000 0.000 0.248 364 D C -0.291 175.890 176.300 -0.199 0.000 1.154 364 D CA 0.549 54.443 54.000 -0.176 0.000 0.857 364 D CB 1.278 41.992 40.800 -0.143 0.000 1.117 364 D HN 0.495 nan 8.370 nan 0.000 0.468 365 E N 2.899 122.958 120.200 -0.234 0.000 1.986 365 E HA 0.142 4.493 4.350 0.000 0.000 0.264 365 E C -0.500 175.864 176.600 -0.394 0.000 1.023 365 E CA -0.703 55.458 56.400 -0.398 0.000 0.834 365 E CB 0.255 29.835 29.700 -0.200 0.000 1.111 365 E HN 0.241 nan 8.360 nan 0.000 0.417 366 R N 4.011 124.237 120.500 -0.457 0.000 2.408 366 R HA 0.171 4.511 4.340 0.000 0.000 0.308 366 R C 1.119 177.180 176.300 -0.398 0.000 1.210 366 R CA -0.224 55.647 56.100 -0.381 0.000 1.115 366 R CB 0.649 30.743 30.300 -0.344 0.000 1.127 366 R HN 0.481 nan 8.270 nan 0.000 0.523 367 R N 2.507 122.805 120.500 -0.337 0.000 2.073 367 R HA -0.097 4.243 4.340 0.000 0.000 0.234 367 R C 1.343 177.484 176.300 -0.265 0.000 1.134 367 R CA 1.509 57.444 56.100 -0.275 0.000 0.952 367 R CB 0.073 30.257 30.300 -0.194 0.000 0.850 367 R HN 0.495 nan 8.270 nan 0.000 0.433 368 L N -0.975 120.038 121.223 -0.350 0.000 2.270 368 L HA 0.091 4.432 4.340 0.000 0.000 0.210 368 L C 0.182 176.898 176.870 -0.258 0.000 1.104 368 L CA 0.354 55.010 54.840 -0.307 0.000 0.804 368 L CB -0.224 41.661 42.059 -0.290 0.000 0.937 368 L HN 0.451 nan 8.230 nan 0.000 0.450 369 H N -6.364 112.597 119.070 -0.182 0.000 2.868 369 H HA 0.222 4.778 4.556 0.000 0.000 0.278 369 H C -0.116 175.047 175.328 -0.276 0.000 1.454 369 H CA -0.620 55.301 56.048 -0.212 0.000 1.145 369 H CB 0.144 29.780 29.762 -0.209 0.000 1.808 369 H HN -0.276 nan 8.280 nan 0.000 0.500 370 S N -0.415 115.244 115.700 -0.068 0.000 2.593 370 S HA 0.154 4.624 4.470 0.000 0.000 0.217 370 S C 0.301 174.765 174.600 -0.227 0.000 0.966 370 S CA 0.285 58.380 58.200 -0.174 0.000 0.914 370 S CB -0.112 62.962 63.200 -0.210 0.000 0.776 370 S HN 0.538 nan 8.310 nan 0.000 0.523 371 S N 2.393 117.944 115.700 -0.248 0.000 2.600 371 S HA 0.087 4.558 4.470 0.000 0.000 0.265 371 S C 0.267 174.445 174.600 -0.705 0.000 1.325 371 S CA -0.395 57.350 58.200 -0.760 0.000 1.002 371 S CB 0.245 62.441 63.200 -1.674 0.000 0.921 371 S HN 0.284 nan 8.310 nan 0.000 0.554 372 D N 1.616 121.624 120.400 -0.653 0.000 2.977 372 D HA 0.263 4.903 4.640 0.000 0.000 0.241 372 D C -0.163 176.237 176.300 0.167 0.000 1.206 372 D CA 0.184 54.119 54.000 -0.108 0.000 0.902 372 D CB -0.622 40.312 40.800 0.223 0.000 1.131 372 D HN 0.529 nan 8.370 nan 0.000 0.447 373 W N -1.580 119.770 121.300 0.083 0.000 2.743 373 W HA 0.528 5.188 4.660 0.000 0.000 0.434 373 W C 0.228 176.793 176.519 0.077 0.000 1.048 373 W CA -0.531 56.842 57.345 0.048 0.000 1.170 373 W CB 0.167 29.641 29.460 0.023 0.000 1.466 373 W HN 0.183 nan 8.180 nan 0.000 0.596 374 G N 0.559 109.598 108.800 0.399 0.000 2.545 374 G HA2 0.002 3.962 3.960 0.000 0.000 0.216 374 G HA3 0.002 3.962 3.960 0.000 0.000 0.216 374 G C -1.151 173.760 174.900 0.019 0.000 1.314 374 G CA -0.050 45.159 45.100 0.183 0.000 0.906 374 G HN 1.163 nan 8.290 nan 0.000 0.563 375 D N 1.105 121.454 120.400 -0.084 0.000 2.374 375 D HA 0.499 5.139 4.640 0.000 0.000 0.240 375 D C 0.352 176.572 176.300 -0.133 0.000 1.229 375 D CA -0.029 53.923 54.000 -0.080 0.000 0.895 375 D CB -0.455 40.293 40.800 -0.088 0.000 1.046 375 D HN 0.571 nan 8.370 nan 0.000 0.498 376 I N 2.835 123.349 120.570 -0.093 0.000 2.466 376 I HA 0.462 4.632 4.170 0.000 0.000 0.289 376 I C 0.725 176.778 176.117 -0.107 0.000 1.026 376 I CA -1.075 60.150 61.300 -0.126 0.000 1.078 376 I CB 2.297 40.232 38.000 -0.108 0.000 1.249 376 I HN 0.317 nan 8.210 nan 0.000 0.429 377 G N 6.550 115.270 108.800 -0.133 0.000 2.417 377 G HA2 0.636 4.596 3.960 0.000 0.000 0.334 377 G HA3 0.636 4.596 3.960 0.000 0.000 0.334 377 G C -0.483 174.305 174.900 -0.185 0.000 1.150 377 G CA -0.688 44.335 45.100 -0.128 0.000 0.923 377 G HN 0.330 nan 8.290 nan 0.000 0.485 378 M N 2.134 121.582 119.600 -0.254 0.000 2.077 378 M HA 0.334 4.814 4.480 0.000 0.000 0.348 378 M C 0.071 176.203 176.300 -0.280 0.000 1.252 378 M CA -0.624 54.467 55.300 -0.349 0.000 1.096 378 M CB 0.358 32.575 32.600 -0.639 0.000 1.568 378 M HN 0.414 nan 8.290 nan 0.000 0.456 379 V N 2.931 122.712 119.914 -0.221 0.000 3.074 379 V HA 0.967 5.088 4.120 0.000 0.000 0.314 379 V C -0.751 175.303 176.094 -0.067 0.000 1.117 379 V CA -0.982 61.245 62.300 -0.122 0.000 1.014 379 V CB 2.490 34.313 31.823 0.001 0.000 1.057 379 V HN 0.820 nan 8.190 nan 0.000 0.438 380 I N -0.703 119.926 120.570 0.098 0.000 3.102 380 I HA 0.861 5.031 4.170 0.000 0.000 0.310 380 I C -0.680 175.637 176.117 0.333 0.000 1.246 380 I CA -1.008 60.447 61.300 0.258 0.000 0.979 380 I CB 2.494 40.624 38.000 0.216 0.000 1.267 380 I HN 0.770 nan 8.210 nan 0.000 0.451 381 R N 1.994 122.697 120.500 0.339 0.000 2.725 381 R HA 0.709 5.049 4.340 0.000 0.000 0.277 381 R C -1.196 175.326 176.300 0.371 0.000 0.987 381 R CA -1.026 55.218 56.100 0.239 0.000 0.901 381 R CB 2.742 33.024 30.300 -0.030 0.000 1.207 381 R HN 0.639 nan 8.270 nan 0.000 0.463 382 R N 0.394 121.063 120.500 0.282 0.000 2.589 382 R HA 0.413 4.753 4.340 0.000 0.000 0.293 382 R C -0.707 175.534 176.300 -0.098 0.000 0.963 382 R CA -0.627 55.561 56.100 0.146 0.000 0.905 382 R CB 2.231 32.579 30.300 0.080 0.000 1.144 382 R HN 0.401 nan 8.270 nan 0.000 0.459 383 S N 1.026 116.432 115.700 -0.491 0.000 2.519 383 S HA 0.195 4.665 4.470 0.000 0.000 0.309 383 S C -0.021 174.277 174.600 -0.503 0.000 1.100 383 S CA -0.700 56.966 58.200 -0.891 0.000 1.059 383 S CB 1.134 63.108 63.200 -2.043 0.000 1.008 383 S HN 0.703 nan 8.310 nan 0.000 0.478 384 E N 2.270 122.257 120.200 -0.355 0.000 2.481 384 E HA 0.078 4.428 4.350 0.000 0.000 0.198 384 E C -0.589 175.888 176.600 -0.206 0.000 1.027 384 E CA 0.085 56.351 56.400 -0.223 0.000 0.900 384 E CB 0.265 29.878 29.700 -0.146 0.000 0.993 384 E HN 0.755 nan 8.360 nan 0.000 0.482 385 D N -0.208 120.030 120.400 -0.270 0.000 2.891 385 D HA 0.064 4.704 4.640 0.000 0.000 0.312 385 D C -0.063 176.118 176.300 -0.199 0.000 1.354 385 D CA -0.813 53.069 54.000 -0.196 0.000 0.838 385 D CB -0.263 40.439 40.800 -0.163 0.000 1.117 385 D HN -0.147 nan 8.370 nan 0.000 0.473 386 N N 0.725 119.291 118.700 -0.222 0.000 2.735 386 N HA -0.193 4.547 4.740 0.000 0.000 0.248 386 N C 1.137 176.552 175.510 -0.160 0.000 1.083 386 N CA 1.596 54.554 53.050 -0.154 0.000 0.703 386 N CB -1.179 37.276 38.487 -0.052 0.000 1.005 386 N HN 0.780 nan 8.380 nan 0.000 0.550 387 G N -1.723 106.790 108.800 -0.478 0.000 2.176 387 G HA2 -0.350 3.611 3.960 0.000 0.000 0.232 387 G HA3 -0.350 3.611 3.960 0.000 0.000 0.232 387 G C 0.994 175.807 174.900 -0.144 0.000 0.986 387 G CA 0.702 45.498 45.100 -0.507 0.000 0.643 387 G HN 0.557 nan 8.290 nan 0.000 0.522 388 K N 0.186 120.488 120.400 -0.163 0.000 2.001 388 K HA 0.124 4.445 4.320 0.000 0.000 0.208 388 K C 1.467 178.042 176.600 -0.042 0.000 1.048 388 K CA 1.654 57.922 56.287 -0.031 0.000 0.932 388 K CB -0.141 32.331 32.500 -0.047 0.000 0.715 388 K HN 0.664 nan 8.250 nan 0.000 0.437 389 T N -2.227 112.187 114.554 -0.234 0.000 2.916 389 T HA 0.518 4.868 4.350 0.000 0.000 0.292 389 T C -1.424 173.018 174.700 -0.430 0.000 1.055 389 T CA -0.993 61.021 62.100 -0.143 0.000 1.009 389 T CB 1.291 70.106 68.868 -0.089 0.000 1.118 389 T HN 0.130 nan 8.240 nan 0.000 0.497 390 W N 0.047 121.273 121.300 -0.124 0.000 2.915 390 W HA 0.688 5.349 4.660 0.000 0.000 0.337 390 W C 0.591 177.044 176.519 -0.110 0.000 1.102 390 W CA -0.720 56.538 57.345 -0.145 0.000 1.224 390 W CB 1.862 31.191 29.460 -0.218 0.000 1.416 390 W HN 1.178 nan 8.180 nan 0.000 0.503 391 G N 0.773 109.635 108.800 0.105 0.000 2.553 391 G HA2 0.222 4.182 3.960 0.000 0.000 0.278 391 G HA3 0.222 4.182 3.960 0.000 0.000 0.278 391 G C -0.276 174.665 174.900 0.068 0.000 1.349 391 G CA -0.564 44.573 45.100 0.061 0.000 1.037 391 G HN 0.401 nan 8.290 nan 0.000 0.508 392 D N -0.282 120.149 120.400 0.052 0.000 2.360 392 D HA 0.161 4.802 4.640 0.000 0.000 0.242 392 D C 0.646 176.989 176.300 0.071 0.000 1.184 392 D CA 0.172 54.199 54.000 0.046 0.000 0.930 392 D CB 0.765 41.591 40.800 0.043 0.000 1.161 392 D HN 0.174 nan 8.370 nan 0.000 0.447 393 R N 0.074 120.619 120.500 0.075 0.000 2.590 393 R HA 0.249 4.589 4.340 0.000 0.000 0.274 393 R C -0.546 175.830 176.300 0.126 0.000 1.061 393 R CA -0.198 55.979 56.100 0.129 0.000 1.081 393 R CB 0.529 30.930 30.300 0.167 0.000 0.984 393 R HN 0.130 nan 8.270 nan 0.000 0.448 394 V N 2.880 122.884 119.914 0.151 0.000 2.409 394 V HA 0.160 4.280 4.120 0.000 0.000 0.291 394 V C 0.020 176.163 176.094 0.081 0.000 1.020 394 V CA -0.649 61.738 62.300 0.145 0.000 0.848 394 V CB 1.940 33.904 31.823 0.236 0.000 0.990 394 V HN 0.765 nan 8.190 nan 0.000 0.430 395 T N 6.260 120.840 114.554 0.044 0.000 2.771 395 T HA 0.463 4.813 4.350 0.000 0.000 0.291 395 T C 1.262 175.919 174.700 -0.071 0.000 0.954 395 T CA -0.099 61.985 62.100 -0.026 0.000 1.045 395 T CB 1.219 70.081 68.868 -0.010 0.000 0.917 395 T HN 0.426 nan 8.240 nan 0.000 0.484 396 I N 1.716 122.151 120.570 -0.225 0.000 2.429 396 I HA 0.054 4.224 4.170 0.000 0.000 0.247 396 I C 0.778 176.893 176.117 -0.003 0.000 1.099 396 I CA 0.766 61.884 61.300 -0.304 0.000 1.422 396 I CB 0.313 37.895 38.000 -0.697 0.000 1.112 396 I HN 0.521 nan 8.210 nan 0.000 0.430 397 T N 0.714 115.226 114.554 -0.069 0.000 3.041 397 T HA 0.320 4.670 4.350 0.000 0.000 0.321 397 T C -0.979 173.730 174.700 0.016 0.000 1.184 397 T CA -0.581 61.568 62.100 0.082 0.000 1.050 397 T CB 2.008 70.943 68.868 0.111 0.000 1.159 397 T HN -0.021 nan 8.240 nan 0.000 0.469 398 N N 2.827 121.585 118.700 0.097 0.000 2.747 398 N HA 0.258 4.998 4.740 0.000 0.000 0.262 398 N C -0.984 174.601 175.510 0.125 0.000 1.261 398 N CA -0.347 52.740 53.050 0.061 0.000 0.809 398 N CB 0.757 39.254 38.487 0.017 0.000 1.450 398 N HN 0.553 nan 8.380 nan 0.000 0.560 399 L N 2.464 123.779 121.223 0.154 0.000 2.461 399 L HA 0.304 4.644 4.340 0.000 0.000 0.272 399 L C 1.491 178.478 176.870 0.194 0.000 1.197 399 L CA -0.456 54.514 54.840 0.217 0.000 0.836 399 L CB 0.404 42.600 42.059 0.227 0.000 1.105 399 L HN 0.378 nan 8.230 nan 0.000 0.477 400 R N 1.463 122.108 120.500 0.241 0.000 2.582 400 R HA 0.189 4.530 4.340 0.000 0.000 0.271 400 R C -0.596 175.869 176.300 0.275 0.000 1.078 400 R CA -0.844 55.390 56.100 0.224 0.000 1.127 400 R CB 0.479 30.917 30.300 0.230 0.000 1.038 400 R HN 0.670 nan 8.270 nan 0.000 0.500 401 D N 1.428 121.919 120.400 0.151 0.000 2.360 401 D HA -0.086 4.554 4.640 0.000 0.000 0.242 401 D C -0.606 175.612 176.300 -0.136 0.000 1.184 401 D CA -0.492 53.531 54.000 0.038 0.000 0.930 401 D CB 0.523 41.314 40.800 -0.014 0.000 1.161 401 D HN 0.548 nan 8.370 nan 0.000 0.447 402 N N 1.309 119.694 118.700 -0.524 0.000 2.415 402 N HA 0.073 4.813 4.740 0.000 0.000 0.246 402 N C -1.596 173.635 175.510 -0.464 0.000 1.078 402 N CA -2.077 50.260 53.050 -1.189 0.000 0.942 402 N CB 0.942 38.727 38.487 -1.170 0.000 1.140 402 N HN 0.199 nan 8.380 nan 0.000 0.501 403 P HA -0.095 nan 4.420 nan 0.000 0.228 403 P C 0.262 177.499 177.300 -0.104 0.000 1.151 403 P CA 0.978 64.011 63.100 -0.112 0.000 0.770 403 P CB 0.489 32.173 31.700 -0.026 0.000 0.786 404 K N -0.750 119.563 120.400 -0.146 0.000 2.358 404 K HA 0.269 4.589 4.320 0.000 0.000 0.200 404 K C 1.004 177.544 176.600 -0.101 0.000 1.030 404 K CA -0.262 55.968 56.287 -0.095 0.000 1.097 404 K CB 0.275 32.738 32.500 -0.062 0.000 0.862 404 K HN 0.039 nan 8.250 nan 0.000 0.534 405 A N 1.222 123.955 122.820 -0.145 0.000 2.565 405 A HA 0.050 4.370 4.320 0.000 0.000 0.237 405 A C 1.257 178.800 177.584 -0.068 0.000 1.053 405 A CA 0.284 52.254 52.037 -0.111 0.000 0.755 405 A CB 0.254 19.177 19.000 -0.127 0.000 0.980 405 A HN 0.202 nan 8.150 nan 0.000 0.506 406 S N 0.402 116.071 115.700 -0.052 0.000 2.402 406 S HA -0.063 4.407 4.470 0.000 0.000 0.229 406 S C 0.615 175.197 174.600 -0.031 0.000 1.021 406 S CA 1.407 59.584 58.200 -0.038 0.000 0.974 406 S CB -0.043 63.136 63.200 -0.034 0.000 0.800 406 S HN 0.844 nan 8.310 nan 0.000 0.484 407 D N 0.260 120.643 120.400 -0.030 0.000 2.454 407 D HA 0.337 4.977 4.640 0.000 0.000 0.247 407 D C -2.280 174.022 176.300 0.003 0.000 1.129 407 D CA -2.432 51.561 54.000 -0.013 0.000 0.877 407 D CB 1.546 42.336 40.800 -0.017 0.000 1.082 407 D HN -0.116 nan 8.370 nan 0.000 0.537 408 P HA -0.145 nan 4.420 nan 0.000 0.219 408 P C 1.358 178.707 177.300 0.081 0.000 1.146 408 P CA 1.006 64.118 63.100 0.019 0.000 0.808 408 P CB 0.226 31.931 31.700 0.008 0.000 0.779 409 S N -0.319 115.462 115.700 0.135 0.000 2.442 409 S HA -0.119 4.352 4.470 0.000 0.000 0.236 409 S C 1.451 176.311 174.600 0.432 0.000 1.007 409 S CA 1.129 59.513 58.200 0.307 0.000 0.965 409 S CB -1.222 62.129 63.200 0.251 0.000 0.773 409 S HN 0.381 nan 8.310 nan 0.000 0.504 410 I N -3.218 117.477 120.570 0.208 0.000 3.813 410 I HA 0.590 4.761 4.170 0.000 0.000 0.323 410 I C 0.900 177.047 176.117 0.049 0.000 1.536 410 I CA -0.487 60.890 61.300 0.129 0.000 1.083 410 I CB 0.248 38.186 38.000 -0.103 0.000 1.265 410 I HN 0.118 nan 8.210 nan 0.000 0.507 411 G N 0.584 109.412 108.800 0.047 0.000 3.609 411 G HA2 0.448 4.408 3.960 0.000 0.000 0.280 411 G HA3 0.448 4.408 3.960 0.000 0.000 0.280 411 G C -0.120 174.755 174.900 -0.042 0.000 1.155 411 G CA -0.039 45.045 45.100 -0.025 0.000 0.876 411 G HN 0.308 nan 8.290 nan 0.000 0.535 412 S N 0.063 115.783 115.700 0.034 0.000 2.548 412 S HA 0.574 5.044 4.470 0.000 0.000 0.286 412 S C -2.828 171.846 174.600 0.123 0.000 1.098 412 S CA -0.854 57.384 58.200 0.062 0.000 0.930 412 S CB 2.899 66.134 63.200 0.059 0.000 1.070 412 S HN -0.072 nan 8.310 nan 0.000 0.480 413 P HA 0.236 nan 4.420 nan 0.000 0.269 413 P C -1.203 176.154 177.300 0.095 0.000 1.215 413 P CA -0.244 62.958 63.100 0.170 0.000 0.780 413 P CB 0.488 32.325 31.700 0.229 0.000 0.898 414 V N 3.467 123.430 119.914 0.081 0.000 2.628 414 V HA 0.424 4.545 4.120 0.000 0.000 0.306 414 V C -0.082 176.034 176.094 0.037 0.000 1.045 414 V CA -0.541 61.814 62.300 0.092 0.000 0.905 414 V CB 1.888 33.817 31.823 0.177 0.000 0.997 414 V HN 0.482 nan 8.190 nan 0.000 0.436 415 N N 3.441 122.151 118.700 0.017 0.000 2.284 415 N HA 0.739 5.479 4.740 0.000 0.000 0.300 415 N C -1.247 174.297 175.510 0.057 0.000 1.047 415 N CA -0.298 52.760 53.050 0.013 0.000 0.821 415 N CB 2.804 41.262 38.487 -0.048 0.000 1.337 415 N HN 0.790 nan 8.380 nan 0.000 0.482 416 I N 0.753 121.402 120.570 0.132 0.000 2.785 416 I HA 0.180 4.350 4.170 0.000 0.000 0.293 416 I C -1.682 174.537 176.117 0.171 0.000 1.446 416 I CA -0.359 61.016 61.300 0.124 0.000 1.028 416 I CB 1.507 39.610 38.000 0.171 0.000 1.349 416 I HN 0.413 nan 8.210 nan 0.000 0.438 417 D N 6.186 126.663 120.400 0.127 0.000 6.041 417 D HA -0.149 4.491 4.640 0.000 0.000 0.239 417 D C -0.975 175.439 176.300 0.191 0.000 1.667 417 D CA 1.015 55.117 54.000 0.170 0.000 1.478 417 D CB -0.041 40.907 40.800 0.246 0.000 0.683 417 D HN 0.669 nan 8.370 nan 0.000 0.375 418 M N 1.425 121.119 119.600 0.157 0.000 2.602 418 M HA 0.665 5.145 4.480 0.000 0.000 0.312 418 M C -1.449 174.958 176.300 0.178 0.000 1.181 418 M CA -0.818 54.593 55.300 0.184 0.000 0.910 418 M CB 2.249 34.910 32.600 0.102 0.000 1.723 418 M HN 0.116 nan 8.290 nan 0.000 0.459 419 V N 4.991 125.020 119.914 0.191 0.000 2.531 419 V HA 0.525 4.645 4.120 0.000 0.000 0.301 419 V C -0.574 175.656 176.094 0.227 0.000 1.034 419 V CA -0.660 61.753 62.300 0.189 0.000 0.865 419 V CB 1.928 33.846 31.823 0.159 0.000 0.995 419 V HN 0.831 nan 8.190 nan 0.000 0.424 420 L N 4.883 126.253 121.223 0.245 0.000 2.330 420 L HA 0.891 5.232 4.340 0.000 0.000 0.271 420 L C -0.642 176.416 176.870 0.314 0.000 1.013 420 L CA -0.862 54.160 54.840 0.302 0.000 0.816 420 L CB 2.083 44.315 42.059 0.289 0.000 1.287 420 L HN 0.465 nan 8.230 nan 0.000 0.435 421 V N 1.926 122.067 119.914 0.378 0.000 3.108 421 V HA 0.286 4.406 4.120 0.000 0.000 0.287 421 V C -1.746 174.603 176.094 0.425 0.000 1.436 421 V CA -0.377 62.144 62.300 0.369 0.000 1.001 421 V CB 2.421 34.462 31.823 0.364 0.000 1.141 421 V HN 0.891 nan 8.190 nan 0.000 0.443 422 Q N 3.396 123.396 119.800 0.334 0.000 2.353 422 Q HA 0.412 4.753 4.340 0.000 0.000 0.268 422 Q C -1.253 174.922 176.000 0.292 0.000 1.045 422 Q CA -0.670 55.304 55.803 0.284 0.000 0.811 422 Q CB 1.929 30.774 28.738 0.178 0.000 1.305 422 Q HN 0.861 nan 8.270 nan 0.000 0.447 423 D N 5.018 125.606 120.400 0.313 0.000 2.317 423 D HA 0.099 4.739 4.640 0.000 0.000 0.252 423 D C -1.604 174.798 176.300 0.170 0.000 1.174 423 D CA -1.721 52.454 54.000 0.291 0.000 0.866 423 D CB 1.570 42.590 40.800 0.367 0.000 1.127 423 D HN 0.439 nan 8.370 nan 0.000 0.467 424 P HA -0.105 nan 4.420 nan 0.000 0.226 424 P C 0.924 178.262 177.300 0.063 0.000 1.153 424 P CA 0.831 63.991 63.100 0.100 0.000 0.777 424 P CB 0.605 32.365 31.700 0.101 0.000 0.794 425 E N 0.330 120.566 120.200 0.060 0.000 2.079 425 E HA -0.067 4.283 4.350 0.000 0.000 0.191 425 E C 1.893 178.449 176.600 -0.073 0.000 0.961 425 E CA 1.428 57.821 56.400 -0.012 0.000 0.823 425 E CB -0.137 29.545 29.700 -0.031 0.000 0.789 425 E HN 0.167 nan 8.360 nan 0.000 0.459 426 T N -1.635 112.859 114.554 -0.101 0.000 3.067 426 T HA 0.081 4.431 4.350 0.000 0.000 0.257 426 T C 0.816 175.478 174.700 -0.062 0.000 1.105 426 T CA 0.415 62.447 62.100 -0.115 0.000 1.104 426 T CB 0.197 68.980 68.868 -0.141 0.000 0.925 426 T HN 0.040 nan 8.240 nan 0.000 0.498 427 K N -0.191 120.198 120.400 -0.019 0.000 3.500 427 K HA -0.166 4.155 4.320 0.000 0.000 0.313 427 K C 0.343 176.908 176.600 -0.058 0.000 1.338 427 K CA 0.783 57.059 56.287 -0.018 0.000 0.963 427 K CB -1.870 30.611 32.500 -0.031 0.000 1.267 427 K HN 0.683 nan 8.250 nan 0.000 0.448 428 R N 1.346 121.786 120.500 -0.101 0.000 2.537 428 R HA 0.311 4.651 4.340 0.000 0.000 0.280 428 R C 0.115 176.217 176.300 -0.331 0.000 1.058 428 R CA 0.009 55.945 56.100 -0.273 0.000 1.057 428 R CB 0.349 30.384 30.300 -0.440 0.000 0.973 428 R HN 0.121 nan 8.270 nan 0.000 0.438 429 I N 5.429 125.804 120.570 -0.326 0.000 2.336 429 I HA 0.263 4.433 4.170 0.000 0.000 0.292 429 I C -0.702 175.351 176.117 -0.107 0.000 0.991 429 I CA -0.570 60.661 61.300 -0.116 0.000 1.227 429 I CB 1.045 39.025 38.000 -0.034 0.000 1.366 429 I HN 0.479 nan 8.210 nan 0.000 0.466 430 F N 3.643 123.831 119.950 0.397 0.000 2.480 430 F HA 0.462 4.989 4.527 0.000 0.000 0.329 430 F C 0.483 176.556 175.800 0.456 0.000 1.091 430 F CA -0.657 57.622 58.000 0.465 0.000 0.972 430 F CB 1.938 41.173 39.000 0.392 0.000 1.150 430 F HN 0.265 nan 8.300 nan 0.000 0.467 431 S N 4.095 120.180 115.700 0.641 0.000 2.707 431 S HA 0.696 5.166 4.470 0.000 0.000 0.312 431 S C -0.996 173.833 174.600 0.382 0.000 1.116 431 S CA -0.432 58.026 58.200 0.429 0.000 1.078 431 S CB 0.069 63.391 63.200 0.204 0.000 0.997 431 S HN 0.518 nan 8.310 nan 0.000 0.477 432 I N 6.308 127.016 120.570 0.229 0.000 2.404 432 I HA 0.552 4.722 4.170 0.000 0.000 0.293 432 I C -0.888 175.269 176.117 0.066 0.000 0.992 432 I CA -0.920 60.358 61.300 -0.036 0.000 1.149 432 I CB 1.410 39.288 38.000 -0.204 0.000 1.315 432 I HN 0.754 nan 8.210 nan 0.000 0.446 433 Y N 2.538 122.846 120.300 0.014 0.000 2.655 433 Y HA 0.579 5.129 4.550 0.000 0.000 0.336 433 Y C -1.128 174.742 175.900 -0.049 0.000 1.154 433 Y CA -1.606 56.496 58.100 0.003 0.000 1.055 433 Y CB 0.412 38.879 38.460 0.012 0.000 1.295 433 Y HN 0.321 nan 8.280 nan 0.000 0.465 434 D N 2.137 122.593 120.400 0.093 0.000 2.344 434 D HA 0.353 4.993 4.640 0.000 0.000 0.244 434 D C -0.549 175.646 176.300 -0.175 0.000 1.134 434 D CA 0.098 54.045 54.000 -0.087 0.000 0.930 434 D CB 1.163 41.999 40.800 0.060 0.000 1.175 434 D HN 0.611 nan 8.370 nan 0.000 0.437 435 M N 1.464 120.776 119.600 -0.480 0.000 2.371 435 M HA 0.422 4.902 4.480 0.000 0.000 0.287 435 M C -2.202 173.784 176.300 -0.524 0.000 1.149 435 M CA -0.473 54.436 55.300 -0.652 0.000 0.929 435 M CB 1.306 32.938 32.600 -1.614 0.000 1.683 435 M HN 0.340 nan 8.290 nan 0.000 0.470 436 F N 4.948 124.782 119.950 -0.192 0.000 2.578 436 F HA 0.689 5.216 4.527 0.000 0.000 0.311 436 F C -2.110 173.659 175.800 -0.051 0.000 1.094 436 F CA -1.134 56.861 58.000 -0.010 0.000 0.923 436 F CB 2.070 41.096 39.000 0.044 0.000 1.230 436 F HN 0.368 nan 8.300 nan 0.000 0.450 437 P HA 0.010 nan 4.420 nan 0.000 0.275 437 P C -0.589 176.842 177.300 0.220 0.000 1.266 437 P CA -0.396 62.828 63.100 0.207 0.000 0.793 437 P CB 0.606 32.470 31.700 0.274 0.000 1.074 438 E N -0.188 120.151 120.200 0.231 0.000 2.900 438 E HA 0.155 4.506 4.350 0.000 0.000 0.259 438 E C 0.308 176.964 176.600 0.093 0.000 0.918 438 E CA 0.812 57.308 56.400 0.160 0.000 0.960 438 E CB -0.531 29.261 29.700 0.154 0.000 0.908 438 E HN 0.702 nan 8.360 nan 0.000 0.511 439 G N 3.778 112.601 108.800 0.038 0.000 2.368 439 G HA2 -0.056 3.904 3.960 0.000 0.000 0.269 439 G HA3 -0.056 3.904 3.960 0.000 0.000 0.269 439 G C -0.658 174.151 174.900 -0.153 0.000 1.291 439 G CA -0.349 44.718 45.100 -0.054 0.000 0.903 439 G HN 0.431 nan 8.290 nan 0.000 0.483 440 K N 0.533 120.752 120.400 -0.303 0.000 2.500 440 K HA 0.430 4.751 4.320 0.000 0.000 0.206 440 K C 1.386 177.817 176.600 -0.282 0.000 1.034 440 K CA 0.999 56.952 56.287 -0.557 0.000 1.179 440 K CB -0.455 31.573 32.500 -0.787 0.000 0.884 440 K HN 1.606 nan 8.250 nan 0.000 0.493 441 G N 1.614 110.183 108.800 -0.385 0.000 2.574 441 G HA2 -0.383 3.577 3.960 0.000 0.000 0.286 441 G HA3 -0.383 3.577 3.960 0.000 0.000 0.286 441 G C 0.675 174.933 174.900 -1.070 0.000 1.212 441 G CA 0.199 44.672 45.100 -1.045 0.000 0.979 441 G HN 0.349 nan 8.290 nan 0.000 0.557 442 I N 0.261 120.278 120.570 -0.923 0.000 2.567 442 I HA 0.037 4.207 4.170 0.000 0.000 0.257 442 I C 2.017 177.835 176.117 -0.498 0.000 1.184 442 I CA 1.439 62.398 61.300 -0.568 0.000 1.451 442 I CB -0.155 37.366 38.000 -0.798 0.000 1.089 442 I HN 0.362 nan 8.210 nan 0.000 0.441 443 F N -0.451 119.407 119.950 -0.153 0.000 2.732 443 F HA 0.237 4.765 4.527 0.000 0.000 0.303 443 F C 1.760 177.451 175.800 -0.181 0.000 1.110 443 F CA 0.225 58.155 58.000 -0.117 0.000 1.355 443 F CB 0.490 39.422 39.000 -0.113 0.000 1.081 443 F HN 0.023 nan 8.300 nan 0.000 0.565 444 G N -0.196 108.548 108.800 -0.092 0.000 4.110 444 G HA2 0.278 4.238 3.960 0.000 0.000 0.292 444 G HA3 0.278 4.238 3.960 0.000 0.000 0.292 444 G C 0.240 175.105 174.900 -0.057 0.000 1.020 444 G CA -0.310 44.724 45.100 -0.110 0.000 0.808 444 G HN 0.008 nan 8.290 nan 0.000 0.474 445 M N 1.405 120.992 119.600 -0.021 0.000 2.238 445 M HA 0.239 4.719 4.480 0.000 0.000 0.347 445 M C 0.932 177.202 176.300 -0.050 0.000 1.173 445 M CA 0.035 55.330 55.300 -0.009 0.000 1.147 445 M CB 1.302 33.896 32.600 -0.010 0.000 1.547 445 M HN 0.126 nan 8.290 nan 0.000 0.455 446 S N 0.750 116.427 115.700 -0.038 0.000 2.584 446 S HA 0.079 4.549 4.470 0.000 0.000 0.270 446 S C 1.226 175.785 174.600 -0.069 0.000 1.346 446 S CA -0.165 58.007 58.200 -0.046 0.000 1.018 446 S CB 0.720 63.899 63.200 -0.035 0.000 0.899 446 S HN 0.792 nan 8.310 nan 0.000 0.542 447 S N 2.482 118.150 115.700 -0.053 0.000 2.461 447 S HA 0.111 4.581 4.470 0.000 0.000 0.228 447 S C 0.394 174.972 174.600 -0.037 0.000 1.005 447 S CA 0.140 58.311 58.200 -0.048 0.000 0.942 447 S CB -0.094 63.090 63.200 -0.027 0.000 0.776 447 S HN 0.689 nan 8.310 nan 0.000 0.514 448 Q N 1.454 121.232 119.800 -0.036 0.000 2.274 448 Q HA 0.440 4.780 4.340 0.000 0.000 0.260 448 Q C -0.750 175.229 176.000 -0.034 0.000 0.974 448 Q CA -0.436 55.349 55.803 -0.029 0.000 0.876 448 Q CB 1.946 30.665 28.738 -0.032 0.000 1.297 448 Q HN 0.417 nan 8.270 nan 0.000 0.446 449 K N 1.478 121.867 120.400 -0.020 0.000 2.154 449 K HA 0.226 4.546 4.320 0.000 0.000 0.264 449 K C -0.692 175.893 176.600 -0.024 0.000 1.008 449 K CA 0.012 56.289 56.287 -0.016 0.000 0.937 449 K CB 0.715 33.219 32.500 0.007 0.000 1.002 449 K HN 0.491 nan 8.250 nan 0.000 0.469 450 E N 2.638 122.828 120.200 -0.018 0.000 2.241 450 E HA 0.100 4.450 4.350 0.000 0.000 0.263 450 E C -1.160 175.498 176.600 0.097 0.000 0.882 450 E CA -0.807 55.586 56.400 -0.012 0.000 0.769 450 E CB 1.689 31.323 29.700 -0.109 0.000 1.185 450 E HN 0.507 nan 8.360 nan 0.000 0.415 451 E N 1.348 121.652 120.200 0.173 0.000 2.465 451 E HA 0.006 4.356 4.350 0.000 0.000 0.260 451 E C 0.265 176.960 176.600 0.158 0.000 0.980 451 E CA 0.141 56.636 56.400 0.159 0.000 0.927 451 E CB 1.303 31.103 29.700 0.168 0.000 0.934 451 E HN 0.676 nan 8.360 nan 0.000 0.459 452 A N 4.026 126.849 122.820 0.005 0.000 2.115 452 A HA 0.094 4.414 4.320 0.000 0.000 0.211 452 A C -0.123 177.107 177.584 -0.590 0.000 1.169 452 A CA 0.534 52.420 52.037 -0.252 0.000 0.787 452 A CB 0.288 19.059 19.000 -0.382 0.000 0.858 452 A HN 0.516 nan 8.150 nan 0.000 0.474 453 Y N -1.176 119.192 120.300 0.114 0.000 2.545 453 Y HA 0.633 5.184 4.550 0.000 0.000 0.348 453 Y C -0.135 175.800 175.900 0.059 0.000 1.002 453 Y CA -1.055 57.095 58.100 0.083 0.000 1.039 453 Y CB 1.687 40.185 38.460 0.063 0.000 1.271 453 Y HN -0.001 nan 8.280 nan 0.000 0.467 454 K N 2.016 122.543 120.400 0.212 0.000 2.482 454 K HA 0.448 4.768 4.320 0.000 0.000 0.251 454 K C -1.550 175.108 176.600 0.095 0.000 0.936 454 K CA -0.821 55.545 56.287 0.132 0.000 0.791 454 K CB 1.351 33.914 32.500 0.104 0.000 1.213 454 K HN 0.649 nan 8.250 nan 0.000 0.428 455 K N 4.348 124.776 120.400 0.046 0.000 2.227 455 K HA 0.426 4.746 4.320 0.000 0.000 0.280 455 K C -0.622 175.977 176.600 -0.001 0.000 1.041 455 K CA -0.349 55.928 56.287 -0.018 0.000 0.905 455 K CB 0.879 33.365 32.500 -0.023 0.000 1.068 455 K HN 0.468 nan 8.250 nan 0.000 0.470 456 I N 2.363 122.913 120.570 -0.032 0.000 2.512 456 I HA 0.055 4.226 4.170 0.000 0.000 0.287 456 I C -0.226 175.883 176.117 -0.013 0.000 1.069 456 I CA -0.484 60.831 61.300 0.025 0.000 1.056 456 I CB 1.832 39.919 38.000 0.145 0.000 1.229 456 I HN 0.735 nan 8.210 nan 0.000 0.429 457 D N 5.198 125.595 120.400 -0.006 0.000 2.708 457 D HA -0.182 4.458 4.640 0.000 0.000 0.236 457 D C 1.050 177.323 176.300 -0.046 0.000 1.146 457 D CA 1.554 55.546 54.000 -0.014 0.000 0.662 457 D CB -0.424 40.379 40.800 0.006 0.000 1.059 457 D HN 1.193 nan 8.370 nan 0.000 0.428 458 G N -0.135 108.630 108.800 -0.059 0.000 2.153 458 G HA2 -0.311 3.649 3.960 0.000 0.000 0.252 458 G HA3 -0.311 3.649 3.960 0.000 0.000 0.252 458 G C 0.086 174.906 174.900 -0.134 0.000 0.994 458 G CA 0.894 45.948 45.100 -0.077 0.000 0.698 458 G HN 0.424 nan 8.290 nan 0.000 0.521 459 K N 0.380 120.653 120.400 -0.211 0.000 2.324 459 K HA 0.625 4.946 4.320 0.000 0.000 0.253 459 K C -0.382 175.903 176.600 -0.526 0.000 0.932 459 K CA -0.504 55.538 56.287 -0.408 0.000 0.799 459 K CB 1.800 33.953 32.500 -0.578 0.000 1.154 459 K HN 0.071 nan 8.250 nan 0.000 0.425 460 T N 2.824 117.090 114.554 -0.480 0.000 2.749 460 T HA 0.494 4.844 4.350 0.000 0.000 0.287 460 T C -0.785 173.718 174.700 -0.328 0.000 0.970 460 T CA -0.344 61.571 62.100 -0.309 0.000 0.980 460 T CB 0.077 68.840 68.868 -0.175 0.000 0.924 460 T HN 0.206 nan 8.240 nan 0.000 0.456 461 Y N 1.318 121.659 120.300 0.068 0.000 2.485 461 Y HA 0.454 5.005 4.550 0.000 0.000 0.345 461 Y C 0.413 176.409 175.900 0.160 0.000 0.998 461 Y CA -1.407 56.735 58.100 0.071 0.000 1.059 461 Y CB 1.573 40.027 38.460 -0.010 0.000 1.234 461 Y HN 0.530 nan 8.280 nan 0.000 0.461 462 Q N 2.326 122.324 119.800 0.330 0.000 2.327 462 Q HA 0.424 4.764 4.340 0.000 0.000 0.254 462 Q C -0.942 175.077 176.000 0.032 0.000 0.952 462 Q CA -0.152 55.754 55.803 0.171 0.000 0.884 462 Q CB 0.615 29.434 28.738 0.136 0.000 1.224 462 Q HN 0.675 nan 8.270 nan 0.000 0.422 463 I N 4.044 124.563 120.570 -0.084 0.000 2.532 463 I HA 0.233 4.403 4.170 0.000 0.000 0.292 463 I C -0.320 175.675 176.117 -0.204 0.000 1.014 463 I CA -0.528 60.673 61.300 -0.164 0.000 1.340 463 I CB 0.869 38.706 38.000 -0.271 0.000 1.422 463 I HN 0.548 nan 8.210 nan 0.000 0.528 464 L N 5.481 126.562 121.223 -0.237 0.000 2.386 464 L HA 0.462 4.802 4.340 0.000 0.000 0.271 464 L C -1.333 175.432 176.870 -0.175 0.000 0.993 464 L CA -0.741 54.014 54.840 -0.143 0.000 0.819 464 L CB 1.878 43.845 42.059 -0.154 0.000 1.294 464 L HN 0.398 nan 8.230 nan 0.000 0.414 465 Y N 1.740 122.138 120.300 0.163 0.000 2.387 465 Y HA 0.570 5.120 4.550 0.000 0.000 0.336 465 Y C -0.004 175.946 175.900 0.084 0.000 1.067 465 Y CA -0.613 57.579 58.100 0.154 0.000 1.114 465 Y CB 1.842 40.361 38.460 0.099 0.000 1.208 465 Y HN 0.413 nan 8.280 nan 0.000 0.458 466 R N 2.228 122.848 120.500 0.199 0.000 2.476 466 R HA 0.272 4.612 4.340 0.000 0.000 0.305 466 R C -0.960 175.346 176.300 0.009 0.000 0.965 466 R CA -0.738 55.313 56.100 -0.081 0.000 0.867 466 R CB 0.957 31.086 30.300 -0.285 0.000 1.176 466 R HN 0.621 nan 8.270 nan 0.000 0.447 467 E N 2.000 122.171 120.200 -0.048 0.000 2.465 467 E HA 0.045 4.395 4.350 0.000 0.000 0.260 467 E C 0.857 177.453 176.600 -0.006 0.000 0.980 467 E CA 1.630 58.020 56.400 -0.017 0.000 0.927 467 E CB 1.066 30.741 29.700 -0.041 0.000 0.934 467 E HN 0.964 nan 8.360 nan 0.000 0.459 468 G N 3.604 112.418 108.800 0.022 0.000 2.234 468 G HA2 -0.256 3.705 3.960 0.000 0.000 0.235 468 G HA3 -0.256 3.705 3.960 0.000 0.000 0.235 468 G C 0.136 175.073 174.900 0.062 0.000 0.997 468 G CA 0.077 45.195 45.100 0.030 0.000 0.623 468 G HN 0.475 nan 8.290 nan 0.000 0.514 469 E N -0.194 120.067 120.200 0.101 0.000 2.199 469 E HA 0.505 4.855 4.350 0.000 0.000 0.269 469 E C 0.662 177.363 176.600 0.169 0.000 0.899 469 E CA -0.664 55.823 56.400 0.146 0.000 0.772 469 E CB 2.065 31.905 29.700 0.233 0.000 1.155 469 E HN 0.163 nan 8.360 nan 0.000 0.408 470 K N 2.049 122.531 120.400 0.138 0.000 2.211 470 K HA 0.058 4.378 4.320 0.000 0.000 0.201 470 K C 0.784 177.493 176.600 0.181 0.000 1.052 470 K CA 0.426 56.800 56.287 0.145 0.000 0.973 470 K CB 0.060 32.617 32.500 0.094 0.000 0.766 470 K HN 0.590 nan 8.250 nan 0.000 0.466 471 G N 0.552 109.433 108.800 0.135 0.000 2.554 471 G HA2 0.317 4.277 3.960 0.000 0.000 0.238 471 G HA3 0.317 4.277 3.960 0.000 0.000 0.238 471 G C -0.824 174.143 174.900 0.110 0.000 1.259 471 G CA -0.159 44.992 45.100 0.085 0.000 0.843 471 G HN 0.355 nan 8.290 nan 0.000 0.582 472 A N 1.231 124.067 122.820 0.025 0.000 2.252 472 A HA 0.625 4.945 4.320 0.000 0.000 0.309 472 A C -0.612 176.941 177.584 -0.051 0.000 1.285 472 A CA -0.555 51.450 52.037 -0.054 0.000 0.900 472 A CB 0.241 19.179 19.000 -0.102 0.000 1.157 472 A HN 0.571 nan 8.150 nan 0.000 0.536 473 Y N 1.115 121.341 120.300 -0.124 0.000 2.295 473 Y HA 0.491 5.042 4.550 0.000 0.000 0.331 473 Y C 1.449 177.256 175.900 -0.155 0.000 1.311 473 Y CA 0.584 58.619 58.100 -0.108 0.000 1.430 473 Y CB 1.280 39.648 38.460 -0.154 0.000 1.339 473 Y HN 0.741 nan 8.280 nan 0.000 0.552 474 T N -1.112 113.453 114.554 0.018 0.000 2.896 474 T HA 0.681 5.031 4.350 0.000 0.000 0.297 474 T C -0.963 173.668 174.700 -0.115 0.000 1.108 474 T CA -0.883 61.180 62.100 -0.063 0.000 1.004 474 T CB 1.206 70.012 68.868 -0.103 0.000 1.159 474 T HN 0.402 nan 8.240 nan 0.000 0.499 475 I N 2.368 122.867 120.570 -0.118 0.000 2.307 475 I HA 0.431 4.601 4.170 0.000 0.000 0.289 475 I C 0.826 176.809 176.117 -0.222 0.000 1.021 475 I CA -0.801 60.431 61.300 -0.114 0.000 1.224 475 I CB 0.916 38.886 38.000 -0.049 0.000 1.376 475 I HN 0.490 nan 8.210 nan 0.000 0.470 476 R N 4.079 124.386 120.500 -0.321 0.000 2.936 476 R HA 0.326 4.667 4.340 0.000 0.000 0.218 476 R C -0.189 176.038 176.300 -0.121 0.000 1.528 476 R CA -0.953 54.830 56.100 -0.528 0.000 1.005 476 R CB 0.316 30.015 30.300 -1.002 0.000 2.099 476 R HN 0.528 nan 8.270 nan 0.000 0.527 477 E N 2.228 122.390 120.200 -0.062 0.000 2.568 477 E HA -0.185 4.166 4.350 0.000 0.000 0.262 477 E C -0.436 176.179 176.600 0.025 0.000 0.961 477 E CA 0.266 56.679 56.400 0.023 0.000 0.945 477 E CB -0.030 29.691 29.700 0.035 0.000 0.924 477 E HN 0.588 nan 8.360 nan 0.000 0.467 478 N N 2.085 120.797 118.700 0.020 0.000 2.863 478 N HA -0.227 4.513 4.740 0.000 0.000 0.245 478 N C 0.931 176.442 175.510 0.001 0.000 1.001 478 N CA 1.618 54.673 53.050 0.009 0.000 0.901 478 N CB -1.651 36.843 38.487 0.011 0.000 1.124 478 N HN 1.047 nan 8.380 nan 0.000 0.582 479 G N -1.500 107.301 108.800 0.002 0.000 2.159 479 G HA2 -0.324 3.636 3.960 0.000 0.000 0.256 479 G HA3 -0.324 3.636 3.960 0.000 0.000 0.256 479 G C 0.185 175.084 174.900 -0.001 0.000 0.977 479 G CA 0.677 45.772 45.100 -0.009 0.000 0.652 479 G HN 0.491 nan 8.290 nan 0.000 0.531 480 T N 1.078 115.652 114.554 0.032 0.000 2.888 480 T HA 0.406 4.756 4.350 0.000 0.000 0.301 480 T C 0.757 175.514 174.700 0.096 0.000 1.001 480 T CA 0.045 62.181 62.100 0.060 0.000 1.147 480 T CB 2.052 70.991 68.868 0.118 0.000 0.931 480 T HN 0.423 nan 8.240 nan 0.000 0.541 481 V N 4.728 124.651 119.914 0.014 0.000 2.461 481 V HA 0.255 4.375 4.120 0.000 0.000 0.275 481 V C -0.549 175.573 176.094 0.047 0.000 1.047 481 V CA -0.474 61.807 62.300 -0.031 0.000 0.955 481 V CB -0.013 31.651 31.823 -0.264 0.000 0.988 481 V HN 0.695 nan 8.190 nan 0.000 0.471 482 Y N 2.385 122.626 120.300 -0.098 0.000 2.409 482 Y HA 0.467 5.017 4.550 0.000 0.000 0.339 482 Y C 1.048 176.904 175.900 -0.072 0.000 1.033 482 Y CA -0.856 57.199 58.100 -0.076 0.000 1.094 482 Y CB 1.779 40.148 38.460 -0.151 0.000 1.210 482 Y HN 0.790 nan 8.280 nan 0.000 0.456 483 T N -0.026 114.514 114.554 -0.025 0.000 2.802 483 T HA 0.104 4.454 4.350 0.000 0.000 0.305 483 T C -1.954 172.519 174.700 -0.379 0.000 1.053 483 T CA -1.350 60.513 62.100 -0.395 0.000 1.058 483 T CB 0.845 69.580 68.868 -0.222 0.000 0.988 483 T HN 0.377 nan 8.240 nan 0.000 0.539 484 P HA -0.076 nan 4.420 nan 0.000 0.219 484 P C 1.108 178.330 177.300 -0.130 0.000 1.146 484 P CA 1.048 63.982 63.100 -0.277 0.000 0.808 484 P CB -0.062 31.486 31.700 -0.254 0.000 0.779 485 D N -2.024 118.305 120.400 -0.117 0.000 2.328 485 D HA 0.050 4.690 4.640 0.000 0.000 0.226 485 D C 1.131 177.428 176.300 -0.005 0.000 1.066 485 D CA 0.636 54.608 54.000 -0.046 0.000 0.861 485 D CB -0.612 40.165 40.800 -0.038 0.000 0.912 485 D HN 0.188 nan 8.370 nan 0.000 0.521 486 G N 0.905 109.715 108.800 0.017 0.000 2.132 486 G HA2 -0.264 3.696 3.960 0.000 0.000 0.228 486 G HA3 -0.264 3.696 3.960 0.000 0.000 0.228 486 G C -0.105 174.913 174.900 0.197 0.000 1.000 486 G CA -0.140 45.029 45.100 0.114 0.000 0.693 486 G HN 0.398 nan 8.290 nan 0.000 0.515 487 K N 0.243 120.691 120.400 0.079 0.000 2.182 487 K HA 0.718 5.038 4.320 0.000 0.000 0.262 487 K C 0.592 177.009 176.600 -0.306 0.000 0.957 487 K CA -0.128 56.134 56.287 -0.040 0.000 0.842 487 K CB 1.919 34.393 32.500 -0.043 0.000 1.099 487 K HN 0.494 nan 8.250 nan 0.000 0.438 488 A N 1.943 124.391 122.820 -0.620 0.000 2.462 488 A HA 0.226 4.546 4.320 0.000 0.000 0.243 488 A C 0.467 177.822 177.584 -0.381 0.000 1.076 488 A CA -0.019 51.446 52.037 -0.953 0.000 0.773 488 A CB 0.015 18.528 19.000 -0.811 0.000 1.010 488 A HN 0.797 nan 8.150 nan 0.000 0.493 489 T N -1.294 113.102 114.554 -0.265 0.000 2.870 489 T HA 0.502 4.852 4.350 0.000 0.000 0.277 489 T C 0.301 174.953 174.700 -0.079 0.000 1.000 489 T CA 0.087 62.160 62.100 -0.044 0.000 0.982 489 T CB 1.290 70.282 68.868 0.207 0.000 1.249 489 T HN 0.618 nan 8.240 nan 0.000 0.589 490 D N -1.146 119.187 120.400 -0.111 0.000 2.325 490 D HA 0.056 4.697 4.640 0.000 0.000 0.225 490 D C -0.461 175.703 176.300 -0.227 0.000 1.096 490 D CA -0.271 53.616 54.000 -0.188 0.000 0.844 490 D CB -0.512 40.148 40.800 -0.233 0.000 0.925 490 D HN 0.582 nan 8.370 nan 0.000 0.513 491 Y N 1.352 121.651 120.300 -0.003 0.000 2.352 491 Y HA 0.401 4.951 4.550 0.000 0.000 0.326 491 Y C 1.089 176.968 175.900 -0.035 0.000 1.166 491 Y CA -0.847 57.260 58.100 0.012 0.000 1.182 491 Y CB 1.270 39.737 38.460 0.011 0.000 1.216 491 Y HN -0.101 nan 8.280 nan 0.000 0.474 492 R N 0.350 120.952 120.500 0.171 0.000 2.698 492 R HA 0.826 5.166 4.340 0.000 0.000 0.275 492 R C -2.425 173.931 176.300 0.094 0.000 1.001 492 R CA -0.899 55.248 56.100 0.078 0.000 0.896 492 R CB 1.359 31.677 30.300 0.030 0.000 1.218 492 R HN 0.445 nan 8.270 nan 0.000 0.462 493 V N 2.409 122.336 119.914 0.022 0.000 2.547 493 V HA 0.280 4.401 4.120 0.000 0.000 0.299 493 V C 0.019 176.118 176.094 0.009 0.000 1.040 493 V CA -0.957 61.345 62.300 0.003 0.000 0.913 493 V CB 1.965 33.747 31.823 -0.069 0.000 0.992 493 V HN 0.592 nan 8.190 nan 0.000 0.449 494 V N 5.846 125.780 119.914 0.033 0.000 2.381 494 V HA 0.046 4.166 4.120 0.000 0.000 0.257 494 V C 0.980 177.075 176.094 0.001 0.000 1.057 494 V CA 0.475 62.791 62.300 0.026 0.000 1.013 494 V CB 0.989 32.862 31.823 0.083 0.000 1.069 494 V HN 0.836 nan 8.190 nan 0.000 0.484 495 V N 0.164 120.070 119.914 -0.013 0.000 3.660 495 V HA 0.359 4.479 4.120 0.000 0.000 0.276 495 V C 0.417 176.490 176.094 -0.036 0.000 1.317 495 V CA 0.423 62.707 62.300 -0.028 0.000 1.097 495 V CB 0.201 32.010 31.823 -0.024 0.000 0.863 495 V HN 0.704 nan 8.190 nan 0.000 0.438 496 D N 3.172 123.565 120.400 -0.012 0.000 2.441 496 D HA 0.331 4.971 4.640 0.000 0.000 0.287 496 D C -2.676 173.652 176.300 0.047 0.000 1.198 496 D CA -0.843 53.154 54.000 -0.004 0.000 0.894 496 D CB 1.457 42.257 40.800 0.000 0.000 1.070 496 D HN 0.384 nan 8.370 nan 0.000 0.499 497 P HA -0.004 nan 4.420 nan 0.000 0.269 497 P C 0.826 178.303 177.300 0.295 0.000 1.209 497 P CA -0.175 63.048 63.100 0.204 0.000 0.776 497 P CB 1.722 33.593 31.700 0.285 0.000 0.876 498 V N -1.088 118.943 119.914 0.195 0.000 3.485 498 V HA 0.253 4.374 4.120 0.000 0.000 0.280 498 V C 0.697 176.806 176.094 0.025 0.000 1.495 498 V CA 0.078 62.453 62.300 0.125 0.000 1.018 498 V CB -0.485 31.383 31.823 0.075 0.000 0.818 498 V HN 0.249 nan 8.190 nan 0.000 0.436 499 K N 1.752 122.170 120.400 0.030 0.000 2.168 499 K HA 0.391 4.712 4.320 0.000 0.000 0.258 499 K C -2.505 174.013 176.600 -0.137 0.000 1.010 499 K CA -1.633 54.643 56.287 -0.019 0.000 0.929 499 K CB 0.133 32.654 32.500 0.034 0.000 0.998 499 K HN 0.154 nan 8.250 nan 0.000 0.479 500 P HA -0.111 nan 4.420 nan 0.000 0.265 500 P C -0.305 176.899 177.300 -0.159 0.000 1.193 500 P CA 0.840 63.846 63.100 -0.156 0.000 0.765 500 P CB 0.552 32.211 31.700 -0.068 0.000 0.823 501 A N 3.476 126.152 122.820 -0.239 0.000 3.153 501 A HA -0.289 4.032 4.320 0.000 0.000 0.265 501 A C 0.634 178.238 177.584 0.034 0.000 1.212 501 A CA 1.143 53.123 52.037 -0.096 0.000 1.018 501 A CB -2.968 16.029 19.000 -0.006 0.000 1.130 501 A HN 0.637 nan 8.150 nan 0.000 0.873 502 Y N -1.669 118.680 120.300 0.083 0.000 3.589 502 Y HA -0.296 4.254 4.550 0.000 0.000 0.218 502 Y C 1.585 177.561 175.900 0.126 0.000 1.234 502 Y CA 1.364 59.522 58.100 0.097 0.000 1.576 502 Y CB -2.529 35.992 38.460 0.101 0.000 1.487 502 Y HN 1.278 nan 8.280 nan 0.000 0.616 503 S N -0.838 114.969 115.700 0.180 0.000 2.547 503 S HA -0.142 4.329 4.470 0.000 0.000 0.235 503 S C 1.304 176.016 174.600 0.187 0.000 0.980 503 S CA 1.005 59.312 58.200 0.178 0.000 0.941 503 S CB -0.041 63.231 63.200 0.119 0.000 0.763 503 S HN 0.666 nan 8.310 nan 0.000 0.532 504 D N 0.502 121.012 120.400 0.183 0.000 2.349 504 D HA 0.073 4.713 4.640 0.000 0.000 0.214 504 D C 0.456 176.855 176.300 0.164 0.000 1.063 504 D CA -0.200 53.897 54.000 0.162 0.000 0.847 504 D CB -0.309 40.581 40.800 0.151 0.000 0.933 504 D HN 0.412 nan 8.370 nan 0.000 0.513 505 K N 0.624 121.157 120.400 0.222 0.000 2.451 505 K HA 0.229 4.549 4.320 0.000 0.000 0.280 505 K C 1.050 177.755 176.600 0.175 0.000 1.020 505 K CA 1.129 57.545 56.287 0.215 0.000 1.008 505 K CB 0.130 32.801 32.500 0.286 0.000 0.917 505 K HN 0.174 nan 8.250 nan 0.000 0.478 506 G N 3.064 111.840 108.800 -0.040 0.000 2.195 506 G HA2 -0.218 3.743 3.960 0.000 0.000 0.246 506 G HA3 -0.218 3.743 3.960 0.000 0.000 0.246 506 G C -0.352 174.343 174.900 -0.341 0.000 0.984 506 G CA 0.112 44.940 45.100 -0.454 0.000 0.633 506 G HN 0.740 nan 8.290 nan 0.000 0.525 507 D N 0.712 121.032 120.400 -0.133 0.000 2.488 507 D HA 0.308 4.948 4.640 0.000 0.000 0.238 507 D C 0.458 176.740 176.300 -0.031 0.000 1.138 507 D CA 0.155 54.094 54.000 -0.103 0.000 0.873 507 D CB 0.930 41.771 40.800 0.068 0.000 1.183 507 D HN 0.190 nan 8.370 nan 0.000 0.458 508 L N 4.311 125.461 121.223 -0.123 0.000 2.287 508 L HA 0.319 4.660 4.340 0.000 0.000 0.287 508 L C -1.302 175.558 176.870 -0.017 0.000 1.022 508 L CA -0.514 54.321 54.840 -0.010 0.000 0.814 508 L CB 0.126 42.167 42.059 -0.031 0.000 1.217 508 L HN 0.312 nan 8.230 nan 0.000 0.420 509 Y N 3.841 124.182 120.300 0.067 0.000 2.487 509 Y HA 0.446 4.996 4.550 0.000 0.000 0.337 509 Y C 0.146 176.121 175.900 0.125 0.000 1.076 509 Y CA -0.608 57.536 58.100 0.074 0.000 1.115 509 Y CB 1.733 40.208 38.460 0.025 0.000 1.235 509 Y HN 0.433 nan 8.280 nan 0.000 0.468 510 K N 1.790 122.309 120.400 0.198 0.000 2.559 510 K HA 0.513 4.834 4.320 0.000 0.000 0.249 510 K C 0.330 176.920 176.600 -0.018 0.000 0.958 510 K CA 0.333 56.597 56.287 -0.039 0.000 0.901 510 K CB 0.534 32.975 32.500 -0.098 0.000 1.124 510 K HN 0.909 nan 8.250 nan 0.000 0.437 511 G N 3.779 112.551 108.800 -0.046 0.000 2.536 511 G HA2 -0.386 3.574 3.960 0.000 0.000 0.280 511 G HA3 -0.386 3.574 3.960 0.000 0.000 0.280 511 G C 0.364 175.294 174.900 0.050 0.000 1.152 511 G CA 0.519 45.605 45.100 -0.023 0.000 0.970 511 G HN 0.665 nan 8.290 nan 0.000 0.549 512 N N 0.961 119.701 118.700 0.066 0.000 2.230 512 N HA 0.198 4.938 4.740 0.000 0.000 0.202 512 N C 0.577 176.235 175.510 0.248 0.000 1.119 512 N CA 1.037 54.152 53.050 0.108 0.000 0.851 512 N CB 0.248 38.762 38.487 0.044 0.000 0.990 512 N HN 0.674 nan 8.380 nan 0.000 0.497 513 Q N 0.950 120.880 119.800 0.217 0.000 2.290 513 Q HA 0.245 4.585 4.340 0.000 0.000 0.259 513 Q C -1.109 174.888 176.000 -0.005 0.000 0.941 513 Q CA -0.878 55.005 55.803 0.133 0.000 0.912 513 Q CB 0.921 29.687 28.738 0.047 0.000 1.244 513 Q HN 0.198 nan 8.270 nan 0.000 0.441 514 L N 5.437 126.491 121.223 -0.281 0.000 2.361 514 L HA 0.128 4.468 4.340 0.000 0.000 0.278 514 L C -0.440 176.233 176.870 -0.328 0.000 1.113 514 L CA 0.737 55.100 54.840 -0.794 0.000 0.849 514 L CB 0.438 42.094 42.059 -0.670 0.000 1.155 514 L HN 0.936 nan 8.230 nan 0.000 0.452 515 L N 4.644 125.709 121.223 -0.263 0.000 2.425 515 L HA 0.496 4.836 4.340 0.000 0.000 0.215 515 L C 1.100 177.928 176.870 -0.071 0.000 1.065 515 L CA 0.507 55.292 54.840 -0.092 0.000 0.842 515 L CB 0.017 42.080 42.059 0.007 0.000 1.033 515 L HN 0.865 nan 8.230 nan 0.000 0.474 516 G N -0.618 108.104 108.800 -0.130 0.000 2.485 516 G HA2 0.126 4.086 3.960 0.000 0.000 0.182 516 G HA3 0.126 4.086 3.960 0.000 0.000 0.182 516 G C -1.923 172.778 174.900 -0.333 0.000 1.172 516 G CA -0.445 44.591 45.100 -0.106 0.000 0.996 516 G HN 0.061 nan 8.290 nan 0.000 0.496 517 N N -0.757 117.592 118.700 -0.584 0.000 2.371 517 N HA 0.380 5.120 4.740 0.000 0.000 0.280 517 N C 1.068 176.218 175.510 -0.600 0.000 1.084 517 N CA -0.402 52.149 53.050 -0.831 0.000 0.892 517 N CB 1.821 39.320 38.487 -1.647 0.000 1.653 517 N HN 0.720 nan 8.380 nan 0.000 0.480 518 I N -0.203 120.067 120.570 -0.499 0.000 3.083 518 I HA -0.035 4.135 4.170 0.000 0.000 0.273 518 I C 0.050 176.066 176.117 -0.170 0.000 1.297 518 I CA 0.912 62.022 61.300 -0.318 0.000 1.452 518 I CB -0.288 37.508 38.000 -0.340 0.000 1.078 518 I HN 0.579 nan 8.210 nan 0.000 0.484 519 Y N 0.251 120.516 120.300 -0.058 0.000 2.457 519 Y HA 0.348 4.898 4.550 0.000 0.000 0.263 519 Y C 0.888 176.964 175.900 0.294 0.000 1.164 519 Y CA -0.781 57.377 58.100 0.098 0.000 1.274 519 Y CB 0.088 38.618 38.460 0.117 0.000 1.097 519 Y HN 0.006 nan 8.280 nan 0.000 0.523 520 F N 1.132 121.181 119.950 0.164 0.000 2.412 520 F HA 0.086 4.613 4.527 0.000 0.000 0.348 520 F C 1.278 177.130 175.800 0.088 0.000 1.102 520 F CA -0.213 57.852 58.000 0.107 0.000 1.196 520 F CB 1.387 40.423 39.000 0.060 0.000 1.144 520 F HN -0.024 nan 8.300 nan 0.000 0.541 521 T N -2.766 111.936 114.554 0.246 0.000 2.975 521 T HA 0.098 4.448 4.350 0.000 0.000 0.257 521 T C 0.363 175.111 174.700 0.080 0.000 1.003 521 T CA 0.153 62.340 62.100 0.146 0.000 0.932 521 T CB 0.190 69.130 68.868 0.120 0.000 1.087 521 T HN 0.621 nan 8.240 nan 0.000 0.512 522 T N -0.285 114.302 114.554 0.055 0.000 2.916 522 T HA 0.467 4.818 4.350 0.000 0.000 0.292 522 T C -0.309 174.393 174.700 0.002 0.000 1.064 522 T CA -0.661 61.446 62.100 0.011 0.000 1.011 522 T CB 0.916 69.773 68.868 -0.019 0.000 1.152 522 T HN 0.261 nan 8.240 nan 0.000 0.510 523 N N 0.807 119.503 118.700 -0.007 0.000 2.701 523 N HA -0.176 4.564 4.740 0.000 0.000 0.252 523 N C -0.561 174.958 175.510 0.014 0.000 1.002 523 N CA 0.298 53.342 53.050 -0.010 0.000 0.758 523 N CB -0.906 37.562 38.487 -0.032 0.000 0.937 523 N HN 0.590 nan 8.380 nan 0.000 0.538 524 K N 0.166 120.589 120.400 0.038 0.000 2.355 524 K HA 0.048 4.368 4.320 0.000 0.000 0.270 524 K C 1.561 178.186 176.600 0.041 0.000 1.003 524 K CA 0.718 57.051 56.287 0.077 0.000 0.957 524 K CB 0.488 33.025 32.500 0.062 0.000 0.939 524 K HN 0.268 nan 8.250 nan 0.000 0.482 525 T N -2.891 111.702 114.554 0.065 0.000 3.023 525 T HA 0.023 4.373 4.350 0.000 0.000 0.253 525 T C 0.684 175.382 174.700 -0.002 0.000 1.038 525 T CA -0.363 61.755 62.100 0.030 0.000 0.962 525 T CB 0.145 69.042 68.868 0.048 0.000 1.018 525 T HN 0.487 nan 8.240 nan 0.000 0.521 526 S N 1.013 116.701 115.700 -0.021 0.000 2.689 526 S HA 0.654 5.124 4.470 0.000 0.000 0.306 526 S C -2.588 171.888 174.600 -0.207 0.000 1.104 526 S CA -1.392 56.762 58.200 -0.078 0.000 0.973 526 S CB 1.899 65.072 63.200 -0.045 0.000 1.121 526 S HN -0.085 nan 8.310 nan 0.000 0.523 527 P HA 0.325 nan 4.420 nan 0.000 0.245 527 P C -0.828 175.895 177.300 -0.961 0.000 1.206 527 P CA 0.348 62.963 63.100 -0.808 0.000 0.781 527 P CB -0.095 30.855 31.700 -1.249 0.000 0.994 528 F N 0.717 120.510 119.950 -0.261 0.000 2.546 528 F HA 0.579 5.106 4.527 0.000 0.000 0.320 528 F C 0.856 176.584 175.800 -0.120 0.000 1.076 528 F CA -1.083 56.778 58.000 -0.232 0.000 0.928 528 F CB 1.816 40.618 39.000 -0.330 0.000 1.189 528 F HN -0.324 nan 8.300 nan 0.000 0.465 529 R N 2.184 122.782 120.500 0.164 0.000 2.707 529 R HA 0.778 5.119 4.340 0.000 0.000 0.272 529 R C -1.189 175.229 176.300 0.196 0.000 1.011 529 R CA -1.002 55.186 56.100 0.146 0.000 0.893 529 R CB 1.706 32.101 30.300 0.159 0.000 1.233 529 R HN 0.751 nan 8.270 nan 0.000 0.464 530 I N -0.044 120.639 120.570 0.187 0.000 3.322 530 I HA 0.569 4.740 4.170 0.000 0.000 0.296 530 I C 0.399 176.722 176.117 0.342 0.000 1.101 530 I CA -0.867 60.559 61.300 0.211 0.000 1.166 530 I CB 0.609 38.718 38.000 0.181 0.000 1.475 530 I HN 0.783 nan 8.210 nan 0.000 0.665 531 A N 2.058 125.108 122.820 0.384 0.000 2.462 531 A HA 0.218 4.539 4.320 0.000 0.000 0.243 531 A C 0.089 177.856 177.584 0.305 0.000 1.076 531 A CA -0.419 51.849 52.037 0.384 0.000 0.773 531 A CB -0.117 19.085 19.000 0.338 0.000 1.010 531 A HN 0.718 nan 8.150 nan 0.000 0.493 532 K N 2.017 122.523 120.400 0.176 0.000 2.315 532 K HA 0.296 4.616 4.320 0.000 0.000 0.291 532 K C -0.903 175.764 176.600 0.112 0.000 1.074 532 K CA 0.155 56.542 56.287 0.166 0.000 0.936 532 K CB 0.235 32.788 32.500 0.088 0.000 1.049 532 K HN 0.787 nan 8.250 nan 0.000 0.471 533 D N 0.191 120.669 120.400 0.129 0.000 2.779 533 D HA 0.098 4.738 4.640 0.000 0.000 0.331 533 D C -1.468 174.700 176.300 -0.221 0.000 1.331 533 D CA -0.492 53.441 54.000 -0.111 0.000 0.866 533 D CB 1.535 42.119 40.800 -0.360 0.000 1.409 533 D HN 0.207 nan 8.370 nan 0.000 0.486 534 S N 0.299 115.741 115.700 -0.430 0.000 2.480 534 S HA 0.664 5.134 4.470 0.000 0.000 0.286 534 S C -1.266 172.844 174.600 -0.816 0.000 1.180 534 S CA -0.334 57.463 58.200 -0.671 0.000 1.075 534 S CB -0.011 62.959 63.200 -0.385 0.000 0.996 534 S HN 0.299 nan 8.310 nan 0.000 0.487 535 Y N 2.432 122.380 120.300 -0.586 0.000 2.598 535 Y HA 0.722 5.272 4.550 0.000 0.000 0.340 535 Y C -0.541 175.111 175.900 -0.413 0.000 1.038 535 Y CA -1.220 56.663 58.100 -0.362 0.000 1.100 535 Y CB 1.313 39.632 38.460 -0.235 0.000 1.281 535 Y HN 0.510 nan 8.280 nan 0.000 0.488 536 L N 1.656 122.856 121.223 -0.037 0.000 2.376 536 L HA 0.488 4.828 4.340 0.000 0.000 0.275 536 L C -1.764 175.151 176.870 0.074 0.000 0.987 536 L CA -0.802 53.958 54.840 -0.134 0.000 0.828 536 L CB 0.710 42.642 42.059 -0.211 0.000 1.249 536 L HN 0.537 nan 8.230 nan 0.000 0.409 537 W N 5.330 126.353 121.300 -0.463 0.000 2.736 537 W HA 0.744 5.404 4.660 0.000 0.000 0.355 537 W C -0.212 175.868 176.519 -0.732 0.000 1.102 537 W CA -1.015 56.001 57.345 -0.548 0.000 1.164 537 W CB 1.656 30.779 29.460 -0.563 0.000 1.422 537 W HN 0.219 nan 8.180 nan 0.000 0.572 538 M N 2.024 121.476 119.600 -0.245 0.000 2.378 538 M HA 0.510 4.990 4.480 0.000 0.000 0.289 538 M C -1.540 174.843 176.300 0.140 0.000 1.136 538 M CA -0.167 55.075 55.300 -0.096 0.000 0.917 538 M CB 2.006 34.577 32.600 -0.049 0.000 1.669 538 M HN 0.347 nan 8.290 nan 0.000 0.461 539 S N 3.995 119.907 115.700 0.353 0.000 2.542 539 S HA 0.866 5.337 4.470 0.000 0.000 0.293 539 S C -1.524 173.453 174.600 0.628 0.000 1.089 539 S CA -0.492 57.953 58.200 0.407 0.000 0.961 539 S CB 1.852 65.313 63.200 0.436 0.000 1.062 539 S HN 0.632 nan 8.310 nan 0.000 0.483 540 Y N -0.827 119.751 120.300 0.463 0.000 2.609 540 Y HA 0.867 5.417 4.550 0.000 0.000 0.342 540 Y C -0.554 175.281 175.900 -0.108 0.000 1.058 540 Y CA -1.151 57.070 58.100 0.202 0.000 1.055 540 Y CB 1.224 39.632 38.460 -0.088 0.000 1.292 540 Y HN 0.512 nan 8.280 nan 0.000 0.476 541 S N 0.503 116.010 115.700 -0.322 0.000 2.557 541 S HA 0.408 4.878 4.470 0.000 0.000 0.291 541 S C -1.059 173.372 174.600 -0.282 0.000 1.116 541 S CA -0.624 57.204 58.200 -0.621 0.000 0.992 541 S CB 1.049 63.360 63.200 -1.482 0.000 1.028 541 S HN 0.781 nan 8.310 nan 0.000 0.484 542 D N 2.302 122.607 120.400 -0.158 0.000 2.431 542 D HA 0.147 4.787 4.640 0.000 0.000 0.213 542 D C -0.267 175.961 176.300 -0.119 0.000 1.130 542 D CA 0.229 54.168 54.000 -0.101 0.000 0.834 542 D CB 0.536 41.325 40.800 -0.017 0.000 0.985 542 D HN 0.739 nan 8.370 nan 0.000 0.504 543 D N -0.208 120.088 120.400 -0.174 0.000 2.891 543 D HA 0.105 4.745 4.640 0.000 0.000 0.312 543 D C -0.001 176.217 176.300 -0.137 0.000 1.354 543 D CA -0.590 53.331 54.000 -0.131 0.000 0.838 543 D CB 0.176 40.911 40.800 -0.107 0.000 1.117 543 D HN -0.257 nan 8.370 nan 0.000 0.473 544 D N -0.192 120.123 120.400 -0.143 0.000 2.870 544 D HA -0.151 4.490 4.640 0.000 0.000 0.228 544 D C 1.323 177.568 176.300 -0.092 0.000 1.147 544 D CA 1.921 55.863 54.000 -0.097 0.000 0.757 544 D CB -1.195 39.572 40.800 -0.054 0.000 1.091 544 D HN 0.738 nan 8.370 nan 0.000 0.429 545 G N -1.039 107.619 108.800 -0.238 0.000 2.175 545 G HA2 -0.401 3.559 3.960 0.000 0.000 0.244 545 G HA3 -0.401 3.559 3.960 0.000 0.000 0.244 545 G C 1.150 176.038 174.900 -0.020 0.000 0.982 545 G CA 0.744 45.754 45.100 -0.149 0.000 0.641 545 G HN 0.537 nan 8.290 nan 0.000 0.527 546 K N 0.178 120.525 120.400 -0.088 0.000 2.062 546 K HA 0.122 4.443 4.320 0.000 0.000 0.205 546 K C 1.409 178.022 176.600 0.021 0.000 1.051 546 K CA 1.587 57.879 56.287 0.008 0.000 0.941 546 K CB -0.071 32.419 32.500 -0.017 0.000 0.719 546 K HN 0.675 nan 8.250 nan 0.000 0.440 547 T N -2.210 112.254 114.554 -0.150 0.000 2.906 547 T HA 0.508 4.858 4.350 0.000 0.000 0.295 547 T C -1.391 173.122 174.700 -0.312 0.000 1.061 547 T CA -0.997 61.069 62.100 -0.057 0.000 1.000 547 T CB 1.267 70.123 68.868 -0.019 0.000 1.103 547 T HN 0.109 nan 8.240 nan 0.000 0.486 548 W N 1.129 122.459 121.300 0.051 0.000 2.864 548 W HA 0.638 5.298 4.660 0.000 0.000 0.343 548 W C 0.543 177.066 176.519 0.006 0.000 1.109 548 W CA -0.758 56.600 57.345 0.022 0.000 1.192 548 W CB 1.828 31.344 29.460 0.094 0.000 1.426 548 W HN 0.992 nan 8.180 nan 0.000 0.529 549 S N 1.295 116.957 115.700 -0.062 0.000 2.608 549 S HA 0.720 5.190 4.470 0.000 0.000 0.261 549 S C 0.204 174.636 174.600 -0.280 0.000 1.314 549 S CA -0.639 57.392 58.200 -0.281 0.000 0.992 549 S CB 0.763 63.442 63.200 -0.868 0.000 0.935 549 S HN 0.730 nan 8.310 nan 0.000 0.564 550 A N 1.575 124.056 122.820 -0.564 0.000 2.407 550 A HA 0.557 4.877 4.320 0.000 0.000 0.248 550 A C -2.384 174.890 177.584 -0.517 0.000 1.082 550 A CA -1.544 49.833 52.037 -1.101 0.000 0.785 550 A CB -1.018 17.493 19.000 -0.814 0.000 1.020 550 A HN 0.707 nan 8.150 nan 0.000 0.489 551 P HA 0.079 nan 4.420 nan 0.000 0.265 551 P C -0.644 176.394 177.300 -0.436 0.000 1.193 551 P CA 0.254 63.166 63.100 -0.312 0.000 0.765 551 P CB 0.378 31.869 31.700 -0.349 0.000 0.823 552 Q N 2.206 121.817 119.800 -0.316 0.000 2.316 552 Q HA 0.219 4.560 4.340 0.000 0.000 0.264 552 Q C -0.958 174.822 176.000 -0.368 0.000 0.987 552 Q CA -0.747 54.894 55.803 -0.270 0.000 0.852 552 Q CB 1.038 29.747 28.738 -0.047 0.000 1.287 552 Q HN 0.286 nan 8.270 nan 0.000 0.448 553 D N 4.513 124.684 120.400 -0.381 0.000 2.374 553 D HA 0.088 4.728 4.640 0.000 0.000 0.240 553 D C 0.779 177.042 176.300 -0.062 0.000 1.229 553 D CA -0.241 53.633 54.000 -0.211 0.000 0.895 553 D CB 0.391 41.142 40.800 -0.081 0.000 1.046 553 D HN 0.672 nan 8.370 nan 0.000 0.498 554 I N 0.434 120.971 120.570 -0.055 0.000 3.793 554 I HA 0.048 4.218 4.170 0.000 0.000 0.315 554 I C 1.252 177.306 176.117 -0.105 0.000 1.275 554 I CA -0.312 60.929 61.300 -0.099 0.000 1.214 554 I CB -0.090 37.781 38.000 -0.215 0.000 1.018 554 I HN 0.052 nan 8.210 nan 0.000 0.439 555 T N 3.126 117.668 114.554 -0.020 0.000 2.624 555 T HA -0.116 4.234 4.350 0.000 0.000 0.268 555 T C -0.226 174.377 174.700 -0.162 0.000 1.041 555 T CA 2.272 64.355 62.100 -0.028 0.000 1.159 555 T CB -1.662 67.344 68.868 0.230 0.000 0.863 555 T HN 0.443 nan 8.240 nan 0.000 0.434 556 P HA -0.018 nan 4.420 nan 0.000 0.223 556 P C 1.296 178.440 177.300 -0.260 0.000 1.144 556 P CA 1.133 63.940 63.100 -0.489 0.000 0.783 556 P CB -0.242 30.939 31.700 -0.865 0.000 0.771 557 M N -0.762 118.722 119.600 -0.193 0.000 2.388 557 M HA -0.032 4.448 4.480 0.000 0.000 0.265 557 M C 1.823 178.050 176.300 -0.121 0.000 1.088 557 M CA 1.305 56.519 55.300 -0.143 0.000 1.134 557 M CB -0.022 32.509 32.600 -0.115 0.000 1.384 557 M HN -0.104 nan 8.290 nan 0.000 0.447 558 V N -4.068 115.769 119.914 -0.129 0.000 3.497 558 V HA 0.255 4.376 4.120 0.000 0.000 0.272 558 V C 0.509 176.516 176.094 -0.145 0.000 1.474 558 V CA -0.338 61.893 62.300 -0.114 0.000 1.025 558 V CB -0.201 31.553 31.823 -0.114 0.000 0.820 558 V HN 0.126 nan 8.190 nan 0.000 0.437 559 K N 2.249 122.543 120.400 -0.177 0.000 2.285 559 K HA 0.692 5.012 4.320 0.000 0.000 0.286 559 K C 0.336 176.797 176.600 -0.233 0.000 1.072 559 K CA 0.244 56.389 56.287 -0.236 0.000 0.913 559 K CB 1.174 33.534 32.500 -0.233 0.000 1.067 559 K HN 0.584 nan 8.250 nan 0.000 0.479 560 A N 3.520 126.131 122.820 -0.349 0.000 2.366 560 A HA 0.074 4.394 4.320 0.000 0.000 0.249 560 A C 0.449 177.835 177.584 -0.330 0.000 1.084 560 A CA -0.329 51.507 52.037 -0.334 0.000 0.794 560 A CB 0.277 18.974 19.000 -0.505 0.000 1.034 560 A HN 0.916 nan 8.150 nan 0.000 0.491 561 D N 0.538 120.863 120.400 -0.125 0.000 2.263 561 D HA -0.133 4.507 4.640 0.000 0.000 0.208 561 D C 1.559 177.872 176.300 0.021 0.000 0.971 561 D CA 1.542 55.526 54.000 -0.026 0.000 0.867 561 D CB -0.085 40.752 40.800 0.062 0.000 0.929 561 D HN 0.897 nan 8.370 nan 0.000 0.492 562 W N 0.148 121.466 121.300 0.031 0.000 2.863 562 W HA 0.204 4.865 4.660 0.000 0.000 0.258 562 W C 0.443 176.982 176.519 0.035 0.000 1.298 562 W CA -0.474 56.891 57.345 0.034 0.000 1.451 562 W CB -0.643 28.846 29.460 0.048 0.000 1.107 562 W HN -0.189 nan 8.180 nan 0.000 0.641 563 M N 2.380 121.607 119.600 -0.623 0.000 2.239 563 M HA 0.039 4.520 4.480 0.000 0.000 0.348 563 M C 1.350 177.546 176.300 -0.174 0.000 1.239 563 M CA 0.784 55.730 55.300 -0.590 0.000 1.114 563 M CB 1.480 33.562 32.600 -0.862 0.000 1.641 563 M HN -0.099 nan 8.290 nan 0.000 0.453 564 K N 3.217 123.613 120.400 -0.007 0.000 2.218 564 K HA 0.181 4.501 4.320 0.000 0.000 0.222 564 K C -0.010 176.609 176.600 0.033 0.000 1.030 564 K CA 0.117 56.421 56.287 0.028 0.000 0.946 564 K CB 0.220 32.774 32.500 0.089 0.000 1.000 564 K HN 0.504 nan 8.250 nan 0.000 0.461 565 F N 1.932 121.885 119.950 0.004 0.000 2.384 565 F HA 0.458 4.986 4.527 0.000 0.000 0.338 565 F C -1.134 174.564 175.800 -0.170 0.000 1.103 565 F CA -0.956 57.016 58.000 -0.048 0.000 1.157 565 F CB 1.163 40.187 39.000 0.040 0.000 1.167 565 F HN 0.073 nan 8.300 nan 0.000 0.529 566 L N 6.021 126.480 121.223 -1.274 0.000 2.541 566 L HA 0.799 5.139 4.340 0.000 0.000 0.266 566 L C -0.913 175.099 176.870 -1.430 0.000 0.966 566 L CA 0.046 54.218 54.840 -1.113 0.000 0.871 566 L CB 1.398 43.091 42.059 -0.611 0.000 1.232 566 L HN 0.781 nan 8.230 nan 0.000 0.408 567 G N 2.755 110.665 108.800 -1.484 0.000 2.694 567 G HA2 0.622 4.583 3.960 0.000 0.000 0.290 567 G HA3 0.622 4.583 3.960 0.000 0.000 0.290 567 G C -1.039 173.726 174.900 -0.225 0.000 1.386 567 G CA -0.178 44.467 45.100 -0.758 0.000 0.872 567 G HN 0.928 nan 8.290 nan 0.000 0.475 568 V N -1.403 118.520 119.914 0.015 0.000 2.953 568 V HA 0.816 4.936 4.120 0.000 0.000 0.304 568 V C 0.774 177.078 176.094 0.350 0.000 1.073 568 V CA -0.056 62.332 62.300 0.147 0.000 1.064 568 V CB 1.383 33.273 31.823 0.112 0.000 1.047 568 V HN 1.216 nan 8.190 nan 0.000 0.478 569 G N 3.477 112.459 108.800 0.303 0.000 2.475 569 G HA2 0.544 4.505 3.960 0.000 0.000 0.322 569 G HA3 0.544 4.505 3.960 0.000 0.000 0.322 569 G C -2.146 172.878 174.900 0.205 0.000 1.044 569 G CA -1.286 43.970 45.100 0.260 0.000 1.047 569 G HN 0.801 nan 8.290 nan 0.000 0.436 570 P HA 0.273 nan 4.420 nan 0.000 0.266 570 P C 0.810 178.216 177.300 0.175 0.000 1.193 570 P CA 0.899 64.127 63.100 0.213 0.000 0.770 570 P CB 1.662 33.523 31.700 0.268 0.000 0.836 571 G N 1.701 110.607 108.800 0.177 0.000 2.295 571 G HA2 0.068 4.029 3.960 0.000 0.000 0.155 571 G HA3 0.068 4.029 3.960 0.000 0.000 0.155 571 G C -1.405 173.608 174.900 0.188 0.000 1.307 571 G CA -0.446 44.758 45.100 0.172 0.000 1.140 571 G HN 0.575 nan 8.290 nan 0.000 0.470 572 T N 1.013 115.684 114.554 0.195 0.000 2.809 572 T HA 0.671 5.021 4.350 0.000 0.000 0.284 572 T C 0.703 175.532 174.700 0.216 0.000 0.992 572 T CA 0.392 62.620 62.100 0.214 0.000 0.957 572 T CB 1.299 70.299 68.868 0.220 0.000 0.942 572 T HN 1.270 nan 8.240 nan 0.000 0.439 573 G N 2.020 110.955 108.800 0.226 0.000 2.588 573 G HA2 0.740 4.701 3.960 0.000 0.000 0.278 573 G HA3 0.740 4.701 3.960 0.000 0.000 0.278 573 G C -0.217 174.821 174.900 0.231 0.000 1.307 573 G CA -0.711 44.526 45.100 0.228 0.000 1.016 573 G HN 0.924 nan 8.290 nan 0.000 0.503 574 I N -4.082 116.623 120.570 0.225 0.000 3.174 574 I HA 0.766 4.936 4.170 0.000 0.000 0.313 574 I C -1.286 174.946 176.117 0.192 0.000 1.155 574 I CA -1.261 60.162 61.300 0.205 0.000 0.977 574 I CB 2.296 40.411 38.000 0.191 0.000 1.248 574 I HN 0.289 nan 8.210 nan 0.000 0.453 575 V N 3.754 123.767 119.914 0.165 0.000 2.487 575 V HA 0.388 4.508 4.120 0.000 0.000 0.298 575 V C 0.149 176.306 176.094 0.106 0.000 1.028 575 V CA -0.651 61.734 62.300 0.141 0.000 0.860 575 V CB 1.659 33.572 31.823 0.150 0.000 0.991 575 V HN 0.536 nan 8.190 nan 0.000 0.427 576 L N 5.195 126.469 121.223 0.085 0.000 2.540 576 L HA 0.244 4.585 4.340 0.000 0.000 0.276 576 L C 1.462 178.358 176.870 0.044 0.000 1.212 576 L CA 0.246 55.121 54.840 0.058 0.000 0.893 576 L CB 0.224 42.315 42.059 0.053 0.000 1.138 576 L HN 0.708 nan 8.230 nan 0.000 0.491 577 R N 1.768 122.280 120.500 0.019 0.000 2.223 577 R HA 0.076 4.416 4.340 0.000 0.000 0.198 577 R C -0.063 176.238 176.300 0.000 0.000 0.984 577 R CA 0.318 56.424 56.100 0.010 0.000 1.018 577 R CB 0.011 30.302 30.300 -0.016 0.000 0.945 577 R HN 0.822 nan 8.270 nan 0.000 0.479 578 N N -1.159 117.537 118.700 -0.008 0.000 2.972 578 N HA 0.507 5.247 4.740 0.000 0.000 0.262 578 N C -0.310 175.185 175.510 -0.025 0.000 1.478 578 N CA -0.154 52.887 53.050 -0.016 0.000 0.841 578 N CB 1.119 39.594 38.487 -0.019 0.000 1.512 578 N HN 0.025 nan 8.380 nan 0.000 0.548 579 G N -1.155 107.619 108.800 -0.043 0.000 2.796 579 G HA2 -0.158 3.802 3.960 0.000 0.000 0.571 579 G HA3 -0.158 3.802 3.960 0.000 0.000 0.571 579 G C -2.009 172.805 174.900 -0.142 0.000 1.370 579 G CA -0.316 44.738 45.100 -0.077 0.000 0.856 579 G HN 0.622 nan 8.290 nan 0.000 0.538 580 P HA -0.015 nan 4.420 nan 0.000 0.221 580 P C 0.859 177.817 177.300 -0.570 0.000 1.145 580 P CA 1.525 64.358 63.100 -0.445 0.000 0.795 580 P CB -0.038 31.299 31.700 -0.604 0.000 0.775 581 H N -2.127 116.899 119.070 -0.073 0.000 2.486 581 H HA 0.190 4.746 4.556 0.000 0.000 0.284 581 H C 0.581 175.873 175.328 -0.060 0.000 1.103 581 H CA -0.495 55.502 56.048 -0.085 0.000 1.089 581 H CB -0.052 29.633 29.762 -0.128 0.000 1.603 581 H HN 0.188 nan 8.280 nan 0.000 0.557 582 K N 0.689 121.090 120.400 0.002 0.000 2.527 582 K HA 0.060 4.380 4.320 0.000 0.000 0.278 582 K C 1.084 177.697 176.600 0.021 0.000 0.981 582 K CA 1.345 57.640 56.287 0.013 0.000 1.009 582 K CB 0.235 32.733 32.500 -0.004 0.000 0.895 582 K HN 0.502 nan 8.250 nan 0.000 0.493 583 G N 2.991 111.814 108.800 0.037 0.000 2.241 583 G HA2 -0.320 3.640 3.960 0.000 0.000 0.244 583 G HA3 -0.320 3.640 3.960 0.000 0.000 0.244 583 G C 0.147 175.052 174.900 0.008 0.000 0.998 583 G CA 0.329 45.449 45.100 0.034 0.000 0.621 583 G HN 0.723 nan 8.290 nan 0.000 0.519 584 R N 0.907 121.419 120.500 0.020 0.000 2.489 584 R HA 0.486 4.827 4.340 0.000 0.000 0.287 584 R C 0.190 176.529 176.300 0.065 0.000 1.053 584 R CA -0.266 55.849 56.100 0.024 0.000 1.036 584 R CB 0.030 30.340 30.300 0.017 0.000 0.966 584 R HN 0.305 nan 8.270 nan 0.000 0.432 585 I N 6.279 126.888 120.570 0.064 0.000 2.342 585 I HA 0.180 4.350 4.170 0.000 0.000 0.291 585 I C -0.191 176.071 176.117 0.242 0.000 1.010 585 I CA -0.437 60.947 61.300 0.140 0.000 1.308 585 I CB 1.154 39.206 38.000 0.086 0.000 1.400 585 I HN 0.439 nan 8.210 nan 0.000 0.488 586 L N 7.097 128.469 121.223 0.249 0.000 2.322 586 L HA 0.549 4.890 4.340 0.000 0.000 0.281 586 L C -0.664 176.369 176.870 0.272 0.000 1.014 586 L CA -0.747 54.258 54.840 0.275 0.000 0.815 586 L CB 1.831 44.026 42.059 0.227 0.000 1.247 586 L HN 0.406 nan 8.230 nan 0.000 0.421 587 I N 4.062 124.792 120.570 0.267 0.000 2.411 587 I HA 0.375 4.545 4.170 0.000 0.000 0.284 587 I C -2.378 173.848 176.117 0.181 0.000 1.012 587 I CA -2.445 58.968 61.300 0.189 0.000 1.119 587 I CB 1.628 39.675 38.000 0.079 0.000 1.261 587 I HN 0.192 nan 8.210 nan 0.000 0.448 588 P HA 0.253 nan 4.420 nan 0.000 0.271 588 P C -0.452 176.951 177.300 0.172 0.000 1.216 588 P CA 0.062 63.272 63.100 0.183 0.000 0.776 588 P CB 1.006 32.811 31.700 0.175 0.000 0.881 589 V N 1.071 121.096 119.914 0.186 0.000 3.226 589 V HA 0.843 4.964 4.120 0.000 0.000 0.304 589 V C -1.604 174.676 176.094 0.309 0.000 1.336 589 V CA -1.145 61.269 62.300 0.191 0.000 1.066 589 V CB 1.882 33.728 31.823 0.038 0.000 1.087 589 V HN 0.634 nan 8.190 nan 0.000 0.451 590 Y N -1.008 119.323 120.300 0.051 0.000 2.609 590 Y HA 0.933 5.483 4.550 0.000 0.000 0.336 590 Y C -0.472 175.487 175.900 0.098 0.000 1.129 590 Y CA -0.183 57.983 58.100 0.109 0.000 1.040 590 Y CB 1.589 40.153 38.460 0.173 0.000 1.310 590 Y HN 1.129 nan 8.280 nan 0.000 0.460 591 T N -1.037 113.653 114.554 0.227 0.000 2.887 591 T HA 0.844 5.195 4.350 0.000 0.000 0.292 591 T C -0.568 174.343 174.700 0.351 0.000 1.087 591 T CA -0.321 61.867 62.100 0.147 0.000 1.009 591 T CB 1.646 70.563 68.868 0.083 0.000 1.203 591 T HN 1.229 nan 8.240 nan 0.000 0.518 592 T N -0.689 114.085 114.554 0.367 0.000 2.906 592 T HA 0.736 5.086 4.350 0.000 0.000 0.295 592 T C -0.732 174.240 174.700 0.453 0.000 1.075 592 T CA -0.963 61.383 62.100 0.410 0.000 1.005 592 T CB 1.538 70.687 68.868 0.468 0.000 1.136 592 T HN 0.997 nan 8.240 nan 0.000 0.498 593 N N 0.294 119.252 118.700 0.429 0.000 2.619 593 N HA 0.404 5.144 4.740 0.000 0.000 0.294 593 N C 0.251 175.926 175.510 0.275 0.000 1.279 593 N CA -1.148 52.162 53.050 0.433 0.000 0.867 593 N CB 0.348 39.037 38.487 0.337 0.000 1.329 593 N HN 0.501 nan 8.380 nan 0.000 0.557 594 N N -0.865 117.964 118.700 0.215 0.000 2.467 594 N HA 0.013 4.753 4.740 0.000 0.000 0.184 594 N C 0.939 176.508 175.510 0.099 0.000 1.106 594 N CA 0.278 53.399 53.050 0.118 0.000 0.892 594 N CB 0.075 38.621 38.487 0.097 0.000 0.969 594 N HN 0.319 nan 8.380 nan 0.000 0.454 595 V N 0.593 120.572 119.914 0.109 0.000 2.302 595 V HA -0.090 4.030 4.120 0.000 0.000 0.243 595 V C 1.979 178.128 176.094 0.091 0.000 1.036 595 V CA 2.025 64.372 62.300 0.078 0.000 1.020 595 V CB -0.239 31.617 31.823 0.055 0.000 0.657 595 V HN 0.389 nan 8.190 nan 0.000 0.453 596 S N -2.945 112.828 115.700 0.122 0.000 2.733 596 S HA 0.177 4.647 4.470 0.000 0.000 0.247 596 S C 0.819 175.537 174.600 0.196 0.000 1.043 596 S CA 0.441 58.718 58.200 0.128 0.000 1.066 596 S CB 0.139 63.394 63.200 0.090 0.000 1.045 596 S HN 0.659 nan 8.310 nan 0.000 0.586 597 H N 2.410 121.538 119.070 0.097 0.000 1.452 597 H HA -0.286 4.271 4.556 0.000 0.000 0.090 597 H C 0.731 176.117 175.328 0.097 0.000 0.964 597 H CA 2.127 58.236 56.048 0.101 0.000 1.901 597 H CB -1.333 28.471 29.762 0.071 0.000 2.257 597 H HN 0.312 nan 8.280 nan 0.000 0.961 598 L N 0.700 121.709 121.223 -0.358 0.000 2.552 598 L HA -0.019 4.321 4.340 0.000 0.000 0.227 598 L C 2.079 178.926 176.870 -0.038 0.000 1.146 598 L CA 0.848 55.522 54.840 -0.277 0.000 0.858 598 L CB -0.386 41.425 42.059 -0.414 0.000 0.969 598 L HN 0.414 nan 8.230 nan 0.000 0.451 599 N N 0.191 118.904 118.700 0.021 0.000 2.290 599 N HA -0.009 4.731 4.740 0.000 0.000 0.179 599 N C 1.410 176.941 175.510 0.035 0.000 1.016 599 N CA 1.368 54.440 53.050 0.038 0.000 0.871 599 N CB 0.337 38.855 38.487 0.052 0.000 0.987 599 N HN 0.315 nan 8.380 nan 0.000 0.431 600 G N -0.382 108.450 108.800 0.053 0.000 5.284 600 G HA2 0.092 4.053 3.960 0.000 0.000 0.236 600 G HA3 0.092 4.053 3.960 0.000 0.000 0.236 600 G C 0.303 175.245 174.900 0.070 0.000 0.870 600 G CA 0.140 45.269 45.100 0.048 0.000 0.724 600 G HN 0.275 nan 8.290 nan 0.000 0.336 601 S N -0.987 114.775 115.700 0.103 0.000 2.787 601 S HA 0.217 4.687 4.470 0.000 0.000 0.255 601 S C 0.428 175.139 174.600 0.184 0.000 1.051 601 S CA -0.243 58.040 58.200 0.139 0.000 1.124 601 S CB 0.058 63.366 63.200 0.179 0.000 1.104 601 S HN 0.257 nan 8.310 nan 0.000 0.623 602 Q N 2.037 121.947 119.800 0.183 0.000 2.247 602 Q HA 0.322 4.663 4.340 0.000 0.000 0.288 602 Q C -0.828 175.305 176.000 0.222 0.000 1.079 602 Q CA 0.386 56.351 55.803 0.269 0.000 0.932 602 Q CB 0.432 29.328 28.738 0.262 0.000 1.133 602 Q HN 0.323 nan 8.270 nan 0.000 0.377 603 S N 1.705 117.569 115.700 0.273 0.000 2.614 603 S HA 0.322 4.793 4.470 0.000 0.000 0.288 603 S C -0.684 174.029 174.600 0.189 0.000 1.137 603 S CA -0.786 57.520 58.200 0.177 0.000 0.992 603 S CB 1.822 65.117 63.200 0.158 0.000 1.026 603 S HN 0.478 nan 8.310 nan 0.000 0.486 604 S N 3.098 118.841 115.700 0.070 0.000 2.592 604 S HA 0.727 5.197 4.470 0.000 0.000 0.271 604 S C 0.371 174.965 174.600 -0.010 0.000 1.326 604 S CA -0.805 57.416 58.200 0.033 0.000 1.024 604 S CB 0.561 63.702 63.200 -0.099 0.000 0.921 604 S HN 0.864 nan 8.310 nan 0.000 0.527 605 R N -0.505 120.032 120.500 0.062 0.000 2.855 605 R HA 0.601 4.941 4.340 0.000 0.000 0.274 605 R C -2.027 174.418 176.300 0.240 0.000 0.997 605 R CA -0.886 55.316 56.100 0.169 0.000 0.856 605 R CB 0.185 30.623 30.300 0.231 0.000 1.378 605 R HN 0.535 nan 8.270 nan 0.000 0.462 606 I N -0.919 119.862 120.570 0.352 0.000 3.002 606 I HA 0.703 4.873 4.170 0.000 0.000 0.310 606 I C -0.340 175.960 176.117 0.305 0.000 1.087 606 I CA -1.298 60.191 61.300 0.316 0.000 1.017 606 I CB 1.938 40.161 38.000 0.373 0.000 1.226 606 I HN 0.732 nan 8.210 nan 0.000 0.443 607 I N 1.181 121.910 120.570 0.266 0.000 2.693 607 I HA 0.853 5.023 4.170 0.000 0.000 0.303 607 I C -1.267 175.089 176.117 0.398 0.000 1.025 607 I CA -0.835 60.613 61.300 0.247 0.000 1.086 607 I CB 2.083 40.142 38.000 0.097 0.000 1.268 607 I HN 0.869 nan 8.210 nan 0.000 0.440 608 Y N 1.679 122.147 120.300 0.279 0.000 2.644 608 Y HA 0.812 5.362 4.550 0.000 0.000 0.338 608 Y C -0.957 174.962 175.900 0.032 0.000 1.119 608 Y CA -1.220 57.010 58.100 0.215 0.000 1.060 608 Y CB 1.447 39.962 38.460 0.093 0.000 1.294 608 Y HN 0.689 nan 8.280 nan 0.000 0.472 609 S N 0.333 115.966 115.700 -0.112 0.000 2.619 609 S HA 0.375 4.845 4.470 0.000 0.000 0.280 609 S C -1.169 173.293 174.600 -0.231 0.000 1.150 609 S CA -0.617 57.254 58.200 -0.550 0.000 0.978 609 S CB 1.089 63.367 63.200 -1.536 0.000 1.041 609 S HN 0.768 nan 8.310 nan 0.000 0.485 610 D N 2.318 122.638 120.400 -0.133 0.000 2.398 610 D HA 0.129 4.769 4.640 0.000 0.000 0.210 610 D C -0.093 176.039 176.300 -0.280 0.000 1.094 610 D CA 0.316 54.242 54.000 -0.122 0.000 0.839 610 D CB 0.462 41.266 40.800 0.007 0.000 0.963 610 D HN 0.749 nan 8.370 nan 0.000 0.506 611 D N -0.655 119.546 120.400 -0.331 0.000 2.892 611 D HA 0.009 4.649 4.640 0.000 0.000 0.291 611 D C -0.084 176.057 176.300 -0.265 0.000 1.341 611 D CA -0.665 53.150 54.000 -0.309 0.000 0.844 611 D CB -0.611 40.091 40.800 -0.163 0.000 1.093 611 D HN -0.027 nan 8.370 nan 0.000 0.480 612 H N 0.062 119.043 119.070 -0.149 0.000 2.791 612 H HA -0.137 4.419 4.556 0.000 0.000 0.302 612 H C 1.450 176.710 175.328 -0.113 0.000 1.198 612 H CA 0.999 57.001 56.048 -0.076 0.000 1.145 612 H CB -1.648 28.116 29.762 0.004 0.000 1.385 612 H HN 0.708 nan 8.280 nan 0.000 0.409 613 G N -0.424 108.096 108.800 -0.467 0.000 2.179 613 G HA2 -0.406 3.554 3.960 0.000 0.000 0.260 613 G HA3 -0.406 3.554 3.960 0.000 0.000 0.260 613 G C 1.110 175.783 174.900 -0.378 0.000 0.977 613 G CA 1.036 45.698 45.100 -0.729 0.000 0.641 613 G HN 0.587 nan 8.290 nan 0.000 0.533 614 K N 0.449 120.670 120.400 -0.298 0.000 2.031 614 K HA 0.080 4.400 4.320 0.000 0.000 0.205 614 K C 1.399 177.856 176.600 -0.238 0.000 1.049 614 K CA 1.814 58.007 56.287 -0.155 0.000 0.939 614 K CB -0.081 32.356 32.500 -0.105 0.000 0.717 614 K HN 0.677 nan 8.250 nan 0.000 0.438 615 T N -2.345 111.928 114.554 -0.468 0.000 2.907 615 T HA 0.490 4.840 4.350 0.000 0.000 0.292 615 T C -1.187 172.931 174.700 -0.969 0.000 1.043 615 T CA -0.987 60.814 62.100 -0.497 0.000 1.003 615 T CB 1.080 69.747 68.868 -0.335 0.000 1.084 615 T HN 0.183 nan 8.240 nan 0.000 0.483 616 W N 0.498 121.430 121.300 -0.614 0.000 2.781 616 W HA 0.658 5.318 4.660 0.000 0.000 0.345 616 W C 0.028 175.928 176.519 -1.031 0.000 1.085 616 W CA -0.626 56.311 57.345 -0.681 0.000 1.198 616 W CB 1.430 30.654 29.460 -0.393 0.000 1.423 616 W HN 0.697 nan 8.180 nan 0.000 0.532 617 H N 0.611 119.467 119.070 -0.357 0.000 2.851 617 H HA 0.655 5.211 4.556 0.000 0.000 0.372 617 H C -0.778 174.321 175.328 -0.382 0.000 1.158 617 H CA -1.106 54.653 56.048 -0.482 0.000 1.159 617 H CB 1.688 30.957 29.762 -0.822 0.000 1.757 617 H HN 0.530 nan 8.280 nan 0.000 0.546 618 A N 1.599 124.415 122.820 -0.006 0.000 2.309 618 A HA 0.601 4.921 4.320 0.000 0.000 0.298 618 A C 0.792 178.530 177.584 0.256 0.000 1.165 618 A CA 0.110 52.209 52.037 0.105 0.000 0.821 618 A CB 0.493 19.532 19.000 0.065 0.000 1.102 618 A HN 0.753 nan 8.150 nan 0.000 0.500 619 G N 0.800 109.806 108.800 0.344 0.000 2.543 619 G HA2 0.516 4.476 3.960 0.000 0.000 0.290 619 G HA3 0.516 4.476 3.960 0.000 0.000 0.290 619 G C -0.265 174.800 174.900 0.275 0.000 1.310 619 G CA -0.564 44.736 45.100 0.334 0.000 1.025 619 G HN 0.784 nan 8.290 nan 0.000 0.502 620 E N -0.765 119.587 120.200 0.254 0.000 2.318 620 E HA 0.485 4.835 4.350 0.000 0.000 0.265 620 E C 0.282 177.103 176.600 0.369 0.000 1.069 620 E CA -0.550 56.008 56.400 0.264 0.000 0.893 620 E CB 1.500 31.317 29.700 0.194 0.000 1.076 620 E HN 0.558 nan 8.360 nan 0.000 0.414 621 A N 1.510 124.476 122.820 0.243 0.000 2.407 621 A HA 0.100 4.420 4.320 0.000 0.000 0.248 621 A C 1.178 178.844 177.584 0.137 0.000 1.082 621 A CA -0.481 51.654 52.037 0.164 0.000 0.785 621 A CB 0.529 19.580 19.000 0.085 0.000 1.020 621 A HN 0.522 nan 8.150 nan 0.000 0.489 622 V N 2.376 122.223 119.914 -0.112 0.000 2.469 622 V HA -0.263 3.858 4.120 0.000 0.000 0.251 622 V C 1.926 178.000 176.094 -0.034 0.000 1.064 622 V CA 2.536 64.709 62.300 -0.211 0.000 1.066 622 V CB -1.100 30.441 31.823 -0.470 0.000 0.667 622 V HN 0.935 nan 8.190 nan 0.000 0.461 623 N N -0.583 118.089 118.700 -0.046 0.000 2.515 623 N HA -0.042 4.699 4.740 0.000 0.000 0.185 623 N C -0.105 175.363 175.510 -0.069 0.000 1.109 623 N CA -0.070 52.955 53.050 -0.042 0.000 0.903 623 N CB 0.086 38.551 38.487 -0.037 0.000 0.969 623 N HN 0.442 nan 8.380 nan 0.000 0.450 624 D N 1.295 121.640 120.400 -0.092 0.000 2.358 624 D HA 0.004 4.644 4.640 0.000 0.000 0.258 624 D C 0.451 176.748 176.300 -0.004 0.000 1.223 624 D CA 0.512 54.411 54.000 -0.168 0.000 0.886 624 D CB 0.516 41.208 40.800 -0.180 0.000 1.120 624 D HN 0.073 nan 8.370 nan 0.000 0.482 625 N N 1.386 120.104 118.700 0.030 0.000 2.782 625 N HA -0.236 4.504 4.740 0.000 0.000 0.251 625 N C -0.386 175.146 175.510 0.038 0.000 1.101 625 N CA 0.409 53.492 53.050 0.056 0.000 0.764 625 N CB -0.670 37.857 38.487 0.067 0.000 1.122 625 N HN 0.499 nan 8.380 nan 0.000 0.561 626 R N 0.597 121.111 120.500 0.023 0.000 2.490 626 R HA 0.155 4.496 4.340 0.000 0.000 0.280 626 R C -0.424 175.885 176.300 0.015 0.000 1.077 626 R CA -0.169 55.942 56.100 0.019 0.000 1.065 626 R CB 0.497 30.801 30.300 0.006 0.000 1.003 626 R HN 0.132 nan 8.270 nan 0.000 0.470 627 Q N 3.217 123.025 119.800 0.013 0.000 2.314 627 Q HA 0.218 4.558 4.340 0.000 0.000 0.257 627 Q C -1.177 174.825 176.000 0.003 0.000 0.975 627 Q CA -0.179 55.629 55.803 0.009 0.000 0.933 627 Q CB 1.711 30.454 28.738 0.008 0.000 1.195 627 Q HN 0.374 nan 8.270 nan 0.000 0.426 628 V N 4.535 124.450 119.914 0.002 0.000 2.357 628 V HA 0.147 4.267 4.120 0.000 0.000 0.281 628 V C -0.337 175.756 176.094 -0.003 0.000 1.015 628 V CA -0.662 61.637 62.300 -0.003 0.000 0.827 628 V CB 1.348 33.169 31.823 -0.003 0.000 1.018 628 V HN 0.823 nan 8.190 nan 0.000 0.432 629 D N 4.255 124.652 120.400 -0.005 0.000 2.718 629 D HA -0.170 4.471 4.640 0.000 0.000 0.242 629 D C 1.274 177.573 176.300 -0.002 0.000 1.123 629 D CA 1.278 55.275 54.000 -0.004 0.000 0.690 629 D CB -0.916 39.881 40.800 -0.005 0.000 1.059 629 D HN 1.347 nan 8.370 nan 0.000 0.429 630 G N 0.203 109.002 108.800 -0.001 0.000 2.180 630 G HA2 -0.347 3.613 3.960 0.000 0.000 0.263 630 G HA3 -0.347 3.613 3.960 0.000 0.000 0.263 630 G C 0.148 175.049 174.900 0.002 0.000 0.989 630 G CA 1.047 46.147 45.100 0.000 0.000 0.692 630 G HN 0.543 nan 8.290 nan 0.000 0.526 631 Q N -0.608 119.193 119.800 0.002 0.000 2.347 631 Q HA 0.525 4.865 4.340 0.000 0.000 0.271 631 Q C -0.472 175.532 176.000 0.007 0.000 1.064 631 Q CA -1.076 54.729 55.803 0.004 0.000 0.800 631 Q CB 1.906 30.645 28.738 0.002 0.000 1.304 631 Q HN 0.037 nan 8.270 nan 0.000 0.438 632 K N 2.567 122.973 120.400 0.011 0.000 2.249 632 K HA 0.471 4.791 4.320 0.000 0.000 0.280 632 K C 0.010 176.623 176.600 0.021 0.000 1.033 632 K CA -0.097 56.201 56.287 0.018 0.000 0.946 632 K CB 0.721 33.235 32.500 0.023 0.000 1.005 632 K HN 0.673 nan 8.250 nan 0.000 0.469 633 I N -1.896 118.690 120.570 0.026 0.000 3.170 633 I HA 0.501 4.671 4.170 0.000 0.000 0.312 633 I C -0.342 175.813 176.117 0.065 0.000 1.085 633 I CA -0.858 60.462 61.300 0.033 0.000 0.999 633 I CB 2.391 40.400 38.000 0.015 0.000 1.233 633 I HN 0.437 nan 8.210 nan 0.000 0.467 634 H N 0.907 119.940 119.070 -0.061 0.000 2.894 634 H HA 0.259 4.816 4.556 0.000 0.000 0.367 634 H C 0.149 175.398 175.328 -0.132 0.000 1.144 634 H CA 0.115 56.106 56.048 -0.094 0.000 1.180 634 H CB 2.577 32.251 29.762 -0.147 0.000 1.758 634 H HN 0.862 nan 8.280 nan 0.000 0.541 635 S N 1.953 117.426 115.700 -0.377 0.000 2.419 635 S HA -0.204 4.266 4.470 0.000 0.000 0.235 635 S C 1.777 176.233 174.600 -0.240 0.000 1.019 635 S CA 1.496 59.605 58.200 -0.152 0.000 0.982 635 S CB -0.314 62.882 63.200 -0.007 0.000 0.789 635 S HN 0.562 nan 8.310 nan 0.000 0.490 636 S N 1.135 116.548 115.700 -0.477 0.000 2.527 636 S HA 0.028 4.498 4.470 0.000 0.000 0.222 636 S C 1.528 175.916 174.600 -0.353 0.000 0.985 636 S CA 0.744 58.314 58.200 -1.050 0.000 0.921 636 S CB -0.549 61.568 63.200 -1.805 0.000 0.772 636 S HN 0.793 nan 8.310 nan 0.000 0.529 637 T N -0.675 113.788 114.554 -0.152 0.000 3.041 637 T HA 0.384 4.734 4.350 0.000 0.000 0.276 637 T C 0.606 175.296 174.700 -0.016 0.000 0.948 637 T CA -0.370 61.685 62.100 -0.076 0.000 0.885 637 T CB -0.432 68.380 68.868 -0.093 0.000 1.175 637 T HN 0.548 nan 8.240 nan 0.000 0.529 638 M N 1.504 121.104 119.600 0.000 0.000 2.250 638 M HA 0.449 4.930 4.480 0.000 0.000 0.325 638 M C -0.313 176.008 176.300 0.034 0.000 1.084 638 M CA 0.223 55.534 55.300 0.018 0.000 1.161 638 M CB 0.193 32.804 32.600 0.020 0.000 1.481 638 M HN 0.010 nan 8.290 nan 0.000 0.449 639 N N 2.519 121.236 118.700 0.028 0.000 2.722 639 N HA 0.282 5.022 4.740 0.000 0.000 0.242 639 N C -2.218 173.304 175.510 0.021 0.000 1.398 639 N CA -0.234 52.836 53.050 0.032 0.000 0.755 639 N CB 0.571 39.076 38.487 0.030 0.000 1.268 639 N HN 0.866 nan 8.380 nan 0.000 0.522 640 N N 1.611 120.323 118.700 0.020 0.000 2.594 640 N HA 0.170 4.910 4.740 0.000 0.000 0.280 640 N C 0.739 176.251 175.510 0.002 0.000 1.156 640 N CA -0.199 52.855 53.050 0.007 0.000 0.831 640 N CB 1.563 40.052 38.487 0.004 0.000 1.379 640 N HN 0.424 nan 8.380 nan 0.000 0.536 641 R N 2.580 123.075 120.500 -0.008 0.000 2.096 641 R HA -0.024 4.316 4.340 0.000 0.000 0.240 641 R C 1.499 177.773 176.300 -0.045 0.000 1.139 641 R CA 1.408 57.492 56.100 -0.026 0.000 0.952 641 R CB 0.112 30.388 30.300 -0.039 0.000 0.854 641 R HN 0.473 nan 8.270 nan 0.000 0.436 642 R N -0.505 119.969 120.500 -0.043 0.000 2.189 642 R HA -0.006 4.334 4.340 0.000 0.000 0.218 642 R C 1.615 177.895 176.300 -0.035 0.000 1.074 642 R CA 0.958 57.029 56.100 -0.049 0.000 0.991 642 R CB 0.056 30.331 30.300 -0.042 0.000 0.883 642 R HN 0.310 nan 8.270 nan 0.000 0.457 643 A N 0.398 123.205 122.820 -0.021 0.000 2.251 643 A HA 0.048 4.368 4.320 0.000 0.000 0.209 643 A C 0.423 178.003 177.584 -0.006 0.000 1.187 643 A CA -0.073 51.955 52.037 -0.015 0.000 0.823 643 A CB 0.116 19.111 19.000 -0.009 0.000 0.846 643 A HN 0.268 nan 8.150 nan 0.000 0.486 644 Q N 0.501 120.300 119.800 -0.000 0.000 2.417 644 Q HA 0.346 4.687 4.340 0.000 0.000 0.241 644 Q C -1.021 174.990 176.000 0.017 0.000 1.008 644 Q CA 0.046 55.864 55.803 0.025 0.000 0.901 644 Q CB 0.431 29.193 28.738 0.041 0.000 1.259 644 Q HN 0.716 nan 8.270 nan 0.000 0.489 645 N N -0.945 117.770 118.700 0.025 0.000 2.369 645 N HA 0.286 5.026 4.740 0.000 0.000 0.287 645 N C -0.713 174.784 175.510 -0.021 0.000 1.067 645 N CA -0.648 52.397 53.050 -0.008 0.000 0.888 645 N CB 1.734 40.188 38.487 -0.056 0.000 1.616 645 N HN 0.603 nan 8.380 nan 0.000 0.482 646 T N -1.013 113.474 114.554 -0.112 0.000 2.090 646 T HA 0.355 4.705 4.350 0.000 0.000 0.179 646 T C 0.022 174.346 174.700 -0.628 0.000 0.687 646 T CA -0.270 61.574 62.100 -0.427 0.000 1.523 646 T CB -0.592 68.006 68.868 -0.449 0.000 3.135 646 T HN 0.421 nan 8.240 nan 0.000 0.403 647 E N 1.736 121.483 120.200 -0.755 0.000 2.415 647 E HA 0.439 4.789 4.350 0.000 0.000 0.262 647 E C -0.240 176.258 176.600 -0.170 0.000 1.038 647 E CA -0.108 56.053 56.400 -0.398 0.000 0.921 647 E CB 0.534 30.062 29.700 -0.287 0.000 0.950 647 E HN 0.727 nan 8.360 nan 0.000 0.438 648 S N 0.939 116.617 115.700 -0.037 0.000 2.638 648 S HA 0.562 5.032 4.470 0.000 0.000 0.274 648 S C -0.774 173.888 174.600 0.103 0.000 1.157 648 S CA -0.998 57.220 58.200 0.030 0.000 0.826 648 S CB 2.156 65.367 63.200 0.018 0.000 1.139 648 S HN 0.392 nan 8.310 nan 0.000 0.474 649 T N 0.266 114.927 114.554 0.178 0.000 2.861 649 T HA 0.663 5.013 4.350 0.000 0.000 0.287 649 T C -1.404 173.493 174.700 0.329 0.000 1.003 649 T CA -0.522 61.711 62.100 0.222 0.000 0.977 649 T CB 1.396 70.372 68.868 0.180 0.000 0.996 649 T HN 1.057 nan 8.240 nan 0.000 0.448 650 V N 5.742 125.837 119.914 0.301 0.000 2.628 650 V HA 0.884 5.004 4.120 0.000 0.000 0.306 650 V C -1.140 175.156 176.094 0.336 0.000 1.045 650 V CA -0.250 62.248 62.300 0.330 0.000 0.905 650 V CB 1.694 33.690 31.823 0.288 0.000 0.997 650 V HN 0.825 nan 8.190 nan 0.000 0.436 651 V N 6.083 126.218 119.914 0.368 0.000 2.760 651 V HA 0.495 4.616 4.120 0.000 0.000 0.309 651 V C -0.572 175.676 176.094 0.256 0.000 1.077 651 V CA -0.632 61.871 62.300 0.337 0.000 0.910 651 V CB 1.811 33.907 31.823 0.455 0.000 1.008 651 V HN 0.945 nan 8.190 nan 0.000 0.424 652 Q N 3.197 123.100 119.800 0.173 0.000 2.282 652 Q HA 0.706 5.046 4.340 0.000 0.000 0.260 652 Q C -1.403 174.631 176.000 0.056 0.000 0.964 652 Q CA -0.588 55.274 55.803 0.097 0.000 0.880 652 Q CB 1.766 30.529 28.738 0.042 0.000 1.286 652 Q HN 0.707 nan 8.270 nan 0.000 0.445 653 L N 2.519 123.790 121.223 0.080 0.000 2.431 653 L HA 0.295 4.636 4.340 0.000 0.000 0.260 653 L C 1.054 177.940 176.870 0.026 0.000 1.098 653 L CA -0.907 53.996 54.840 0.105 0.000 0.800 653 L CB 0.496 42.628 42.059 0.121 0.000 1.210 653 L HN 0.716 nan 8.230 nan 0.000 0.465 654 N N 0.921 119.664 118.700 0.071 0.000 2.453 654 N HA -0.144 4.596 4.740 0.000 0.000 0.183 654 N C 1.074 176.598 175.510 0.023 0.000 1.041 654 N CA 1.015 54.088 53.050 0.040 0.000 0.900 654 N CB -0.380 38.162 38.487 0.092 0.000 0.961 654 N HN 0.646 nan 8.380 nan 0.000 0.443 655 N N -0.891 117.826 118.700 0.029 0.000 2.383 655 N HA 0.059 4.799 4.740 0.000 0.000 0.192 655 N C 1.062 176.576 175.510 0.007 0.000 1.141 655 N CA 0.561 53.620 53.050 0.016 0.000 0.851 655 N CB 0.363 38.861 38.487 0.018 0.000 0.976 655 N HN 0.059 nan 8.380 nan 0.000 0.465 656 G N 0.347 109.152 108.800 0.007 0.000 2.268 656 G HA2 -0.256 3.704 3.960 0.000 0.000 0.240 656 G HA3 -0.256 3.704 3.960 0.000 0.000 0.240 656 G C -0.396 174.511 174.900 0.011 0.000 1.010 656 G CA 0.160 45.261 45.100 0.002 0.000 0.618 656 G HN 0.443 nan 8.290 nan 0.000 0.516 657 D N 0.364 120.775 120.400 0.019 0.000 2.382 657 D HA 0.470 5.110 4.640 0.000 0.000 0.240 657 D C 0.483 176.811 176.300 0.047 0.000 1.146 657 D CA 0.177 54.190 54.000 0.022 0.000 0.897 657 D CB 1.722 42.543 40.800 0.035 0.000 1.197 657 D HN 0.223 nan 8.370 nan 0.000 0.432 658 V N 2.734 122.673 119.914 0.042 0.000 2.459 658 V HA 0.260 4.381 4.120 0.000 0.000 0.295 658 V C 0.228 176.445 176.094 0.205 0.000 1.029 658 V CA -0.738 61.627 62.300 0.109 0.000 0.874 658 V CB 1.723 33.579 31.823 0.055 0.000 0.985 658 V HN 0.283 nan 8.190 nan 0.000 0.438 659 K N 3.946 124.471 120.400 0.209 0.000 2.221 659 K HA 0.623 4.943 4.320 0.000 0.000 0.258 659 K C -1.229 175.420 176.600 0.081 0.000 0.944 659 K CA -0.775 55.564 56.287 0.087 0.000 0.823 659 K CB 2.509 34.972 32.500 -0.062 0.000 1.113 659 K HN 0.443 nan 8.250 nan 0.000 0.431 660 L N 3.864 125.043 121.223 -0.074 0.000 2.342 660 L HA 0.424 4.764 4.340 0.000 0.000 0.276 660 L C -1.404 175.337 176.870 -0.214 0.000 0.997 660 L CA -0.399 54.386 54.840 -0.092 0.000 0.838 660 L CB 0.391 42.230 42.059 -0.367 0.000 1.224 660 L HN 0.373 nan 8.230 nan 0.000 0.416 661 F N 5.724 125.718 119.950 0.072 0.000 2.404 661 F HA 0.508 5.035 4.527 0.000 0.000 0.358 661 F C 0.277 176.084 175.800 0.011 0.000 1.120 661 F CA -0.268 57.777 58.000 0.076 0.000 1.144 661 F CB 0.746 39.818 39.000 0.120 0.000 1.133 661 F HN 0.291 nan 8.300 nan 0.000 0.495 662 M N 3.736 123.395 119.600 0.098 0.000 2.294 662 M HA 0.422 4.902 4.480 0.000 0.000 0.335 662 M C 0.006 176.318 176.300 0.019 0.000 1.079 662 M CA -0.763 54.546 55.300 0.014 0.000 0.982 662 M CB 2.067 34.630 32.600 -0.063 0.000 1.651 662 M HN 0.489 nan 8.290 nan 0.000 0.437 663 R N 1.665 122.149 120.500 -0.026 0.000 2.489 663 R HA 0.521 4.862 4.340 0.000 0.000 0.287 663 R C -0.293 176.053 176.300 0.076 0.000 1.053 663 R CA 0.362 56.454 56.100 -0.012 0.000 1.036 663 R CB 0.360 30.575 30.300 -0.141 0.000 0.966 663 R HN 0.947 nan 8.270 nan 0.000 0.432 664 G N 2.361 111.259 108.800 0.163 0.000 2.782 664 G HA2 0.373 4.333 3.960 0.000 0.000 0.304 664 G HA3 0.373 4.333 3.960 0.000 0.000 0.304 664 G C -0.635 174.321 174.900 0.093 0.000 1.315 664 G CA -0.813 44.372 45.100 0.142 0.000 0.791 664 G HN 0.532 nan 8.290 nan 0.000 0.519 665 L N 1.059 122.241 121.223 -0.069 0.000 3.110 665 L HA 0.219 4.559 4.340 0.000 0.000 0.266 665 L C 2.004 178.819 176.870 -0.091 0.000 1.257 665 L CA 0.421 55.159 54.840 -0.170 0.000 1.038 665 L CB 0.739 42.624 42.059 -0.291 0.000 1.395 665 L HN 0.702 nan 8.230 nan 0.000 0.566 666 T N -4.780 109.747 114.554 -0.046 0.000 3.081 666 T HA 0.206 4.556 4.350 0.000 0.000 0.250 666 T C 1.571 176.252 174.700 -0.033 0.000 1.100 666 T CA 0.640 62.716 62.100 -0.040 0.000 1.038 666 T CB 0.677 69.525 68.868 -0.032 0.000 0.962 666 T HN 0.396 nan 8.240 nan 0.000 0.516 667 G N 1.959 110.745 108.800 -0.023 0.000 2.195 667 G HA2 -0.181 3.780 3.960 0.000 0.000 0.246 667 G HA3 -0.181 3.780 3.960 0.000 0.000 0.246 667 G C -0.310 174.573 174.900 -0.029 0.000 0.984 667 G CA 0.249 45.336 45.100 -0.021 0.000 0.633 667 G HN 0.931 nan 8.290 nan 0.000 0.525 668 D N -1.106 119.277 120.400 -0.028 0.000 2.592 668 D HA 0.621 5.261 4.640 0.000 0.000 0.263 668 D C -0.273 176.019 176.300 -0.013 0.000 1.132 668 D CA -1.181 52.794 54.000 -0.041 0.000 0.996 668 D CB 0.485 41.258 40.800 -0.045 0.000 1.442 668 D HN 0.458 nan 8.370 nan 0.000 0.486 669 L N 0.318 121.535 121.223 -0.010 0.000 2.462 669 L HA 0.208 4.548 4.340 0.000 0.000 0.272 669 L C -0.503 176.455 176.870 0.147 0.000 1.166 669 L CA 0.844 55.730 54.840 0.076 0.000 0.880 669 L CB -0.106 41.994 42.059 0.068 0.000 1.142 669 L HN 0.298 nan 8.230 nan 0.000 0.473 670 Q N 4.386 124.259 119.800 0.121 0.000 2.322 670 Q HA 0.632 4.972 4.340 0.000 0.000 0.265 670 Q C -1.334 174.707 176.000 0.070 0.000 0.985 670 Q CA -0.800 55.042 55.803 0.065 0.000 0.849 670 Q CB 2.520 31.264 28.738 0.010 0.000 1.274 670 Q HN 0.502 nan 8.270 nan 0.000 0.449 671 V N 1.234 121.165 119.914 0.029 0.000 2.638 671 V HA 0.747 4.868 4.120 0.000 0.000 0.306 671 V C -0.620 175.417 176.094 -0.095 0.000 1.052 671 V CA -0.779 61.468 62.300 -0.088 0.000 0.885 671 V CB 1.676 33.467 31.823 -0.054 0.000 0.999 671 V HN 0.868 nan 8.190 nan 0.000 0.424 672 A N 3.078 125.809 122.820 -0.149 0.000 2.311 672 A HA 0.941 5.261 4.320 0.000 0.000 0.334 672 A C -0.120 177.556 177.584 0.155 0.000 1.139 672 A CA -0.539 51.470 52.037 -0.048 0.000 0.830 672 A CB 1.508 20.344 19.000 -0.273 0.000 1.234 672 A HN 0.731 nan 8.150 nan 0.000 0.483 673 T N 1.040 115.795 114.554 0.335 0.000 2.848 673 T HA 0.564 4.914 4.350 0.000 0.000 0.285 673 T C -0.477 174.408 174.700 0.308 0.000 0.995 673 T CA -0.333 61.961 62.100 0.322 0.000 0.970 673 T CB 1.404 70.357 68.868 0.142 0.000 0.976 673 T HN 0.746 nan 8.240 nan 0.000 0.441 674 S N 1.598 117.316 115.700 0.030 0.000 2.473 674 S HA 0.424 4.894 4.470 0.000 0.000 0.307 674 S C 0.497 174.968 174.600 -0.215 0.000 1.094 674 S CA -0.812 57.150 58.200 -0.396 0.000 1.070 674 S CB 0.628 63.137 63.200 -1.153 0.000 1.019 674 S HN 0.513 nan 8.310 nan 0.000 0.480 675 K N 2.421 122.714 120.400 -0.180 0.000 2.358 675 K HA 0.149 4.469 4.320 0.000 0.000 0.197 675 K C -0.299 176.244 176.600 -0.095 0.000 1.025 675 K CA 0.271 56.499 56.287 -0.098 0.000 1.104 675 K CB 0.160 32.625 32.500 -0.058 0.000 0.855 675 K HN 0.775 nan 8.250 nan 0.000 0.531 676 D N -0.726 119.564 120.400 -0.183 0.000 2.891 676 D HA 0.188 4.828 4.640 0.000 0.000 0.332 676 D C 0.730 176.803 176.300 -0.377 0.000 1.369 676 D CA -0.429 53.481 54.000 -0.150 0.000 0.827 676 D CB 0.168 40.867 40.800 -0.169 0.000 1.141 676 D HN 0.096 nan 8.370 nan 0.000 0.464 677 G N -0.342 108.300 108.800 -0.262 0.000 2.160 677 G HA2 -0.015 3.946 3.960 0.000 0.000 0.251 677 G HA3 -0.015 3.946 3.960 0.000 0.000 0.251 677 G C 1.150 175.775 174.900 -0.458 0.000 1.008 677 G CA 0.336 45.215 45.100 -0.369 0.000 0.724 677 G HN 1.502 nan 8.290 nan 0.000 0.514 678 G N -3.039 105.447 108.800 -0.523 0.000 2.175 678 G HA2 -0.159 3.801 3.960 0.000 0.000 0.244 678 G HA3 -0.159 3.801 3.960 0.000 0.000 0.244 678 G C 1.259 175.824 174.900 -0.558 0.000 0.982 678 G CA 1.036 45.790 45.100 -0.577 0.000 0.641 678 G HN 1.422 nan 8.290 nan 0.000 0.527 679 V N 1.056 120.640 119.914 -0.551 0.000 2.346 679 V HA 0.171 4.292 4.120 0.000 0.000 0.244 679 V C 1.837 177.735 176.094 -0.327 0.000 1.037 679 V CA 2.568 64.666 62.300 -0.337 0.000 1.029 679 V CB -0.341 31.296 31.823 -0.309 0.000 0.663 679 V HN 1.068 nan 8.190 nan 0.000 0.454 680 T N -3.221 111.038 114.554 -0.492 0.000 2.930 680 T HA 0.569 4.919 4.350 0.000 0.000 0.290 680 T C -1.497 172.797 174.700 -0.676 0.000 1.052 680 T CA -0.714 61.161 62.100 -0.375 0.000 1.017 680 T CB 1.984 70.761 68.868 -0.153 0.000 1.137 680 T HN 0.222 nan 8.240 nan 0.000 0.511 681 W N 0.634 121.934 121.300 -0.001 0.000 2.702 681 W HA 0.545 5.205 4.660 0.000 0.000 0.331 681 W C 0.137 176.653 176.519 -0.004 0.000 1.049 681 W CA -0.864 56.479 57.345 -0.003 0.000 1.230 681 W CB 1.217 30.677 29.460 0.000 0.000 1.408 681 W HN 0.574 nan 8.180 nan 0.000 0.492 682 E N 1.761 122.076 120.200 0.192 0.000 2.425 682 E HA -0.056 4.294 4.350 0.000 0.000 0.258 682 E C 1.327 177.994 176.600 0.112 0.000 1.151 682 E CA 0.065 56.532 56.400 0.111 0.000 0.958 682 E CB 0.595 30.343 29.700 0.081 0.000 0.968 682 E HN 0.631 nan 8.360 nan 0.000 0.451 683 K N 0.301 120.742 120.400 0.068 0.000 2.217 683 K HA -0.110 4.210 4.320 0.000 0.000 0.202 683 K C 0.342 176.963 176.600 0.036 0.000 1.051 683 K CA 1.047 57.365 56.287 0.051 0.000 0.952 683 K CB 0.138 32.658 32.500 0.033 0.000 0.736 683 K HN 0.167 nan 8.250 nan 0.000 0.453 684 D N 1.210 121.630 120.400 0.034 0.000 2.402 684 D HA 0.121 4.761 4.640 0.000 0.000 0.235 684 D C -1.161 175.141 176.300 0.004 0.000 1.226 684 D CA -0.464 53.543 54.000 0.012 0.000 0.918 684 D CB 0.236 41.041 40.800 0.009 0.000 1.043 684 D HN 0.093 nan 8.370 nan 0.000 0.506 685 I N 3.713 124.275 120.570 -0.013 0.000 2.308 685 I HA 0.134 4.304 4.170 0.000 0.000 0.293 685 I C 0.465 176.541 176.117 -0.068 0.000 1.078 685 I CA -0.466 60.813 61.300 -0.034 0.000 1.292 685 I CB 0.644 38.620 38.000 -0.041 0.000 1.423 685 I HN 0.161 nan 8.210 nan 0.000 0.493 686 K N 6.840 127.184 120.400 -0.094 0.000 2.249 686 K HA 0.427 4.747 4.320 0.000 0.000 0.280 686 K C -0.400 176.037 176.600 -0.272 0.000 1.033 686 K CA -0.080 56.078 56.287 -0.215 0.000 0.946 686 K CB 0.581 32.911 32.500 -0.282 0.000 1.005 686 K HN 0.407 nan 8.250 nan 0.000 0.469 687 R N 3.390 123.691 120.500 -0.330 0.000 2.562 687 R HA 0.322 4.662 4.340 0.000 0.000 0.298 687 R C -1.060 175.035 176.300 -0.341 0.000 0.961 687 R CA -0.746 55.218 56.100 -0.226 0.000 0.881 687 R CB 1.191 31.421 30.300 -0.116 0.000 1.159 687 R HN 0.518 nan 8.270 nan 0.000 0.450 688 Y N 2.751 123.073 120.300 0.035 0.000 2.464 688 Y HA 0.273 4.823 4.550 0.000 0.000 0.326 688 Y C -1.750 174.095 175.900 -0.092 0.000 0.969 688 Y CA -2.484 55.633 58.100 0.028 0.000 1.270 688 Y CB 1.696 40.210 38.460 0.089 0.000 1.103 688 Y HN 0.503 nan 8.280 nan 0.000 0.491 689 P HA -0.149 nan 4.420 nan 0.000 0.225 689 P C 0.886 178.128 177.300 -0.096 0.000 1.148 689 P CA 1.301 64.384 63.100 -0.028 0.000 0.779 689 P CB 0.401 32.095 31.700 -0.009 0.000 0.780 690 Q N -1.178 118.572 119.800 -0.083 0.000 2.224 690 Q HA -0.024 4.316 4.340 0.000 0.000 0.203 690 Q C 0.371 176.052 176.000 -0.532 0.000 0.970 690 Q CA 0.837 56.510 55.803 -0.216 0.000 0.865 690 Q CB -0.369 28.363 28.738 -0.011 0.000 0.922 690 Q HN 0.122 nan 8.270 nan 0.000 0.445 691 V N 1.382 120.956 119.914 -0.566 0.000 2.326 691 V HA 0.206 4.327 4.120 0.000 0.000 0.281 691 V C -0.248 175.599 176.094 -0.411 0.000 1.015 691 V CA -1.071 60.776 62.300 -0.755 0.000 0.823 691 V CB 1.352 32.496 31.823 -1.131 0.000 1.009 691 V HN 0.056 nan 8.190 nan 0.000 0.436 692 K N 3.105 123.318 120.400 -0.312 0.000 2.258 692 K HA 0.276 4.596 4.320 0.000 0.000 0.264 692 K C -0.688 175.845 176.600 -0.112 0.000 1.007 692 K CA -0.188 56.001 56.287 -0.162 0.000 0.941 692 K CB 0.727 33.157 32.500 -0.117 0.000 0.966 692 K HN 0.746 nan 8.250 nan 0.000 0.480 693 D N 3.276 123.646 120.400 -0.051 0.000 2.476 693 D HA 0.064 4.704 4.640 0.000 0.000 0.251 693 D C 0.012 176.337 176.300 0.041 0.000 1.291 693 D CA -0.693 53.306 54.000 -0.002 0.000 0.939 693 D CB 1.576 42.382 40.800 0.011 0.000 1.221 693 D HN 0.257 nan 8.370 nan 0.000 0.567 694 V N 2.878 122.830 119.914 0.063 0.000 3.563 694 V HA 0.291 4.411 4.120 0.000 0.000 0.299 694 V C 0.257 176.467 176.094 0.194 0.000 1.290 694 V CA -0.199 62.160 62.300 0.098 0.000 1.201 694 V CB -1.785 30.090 31.823 0.086 0.000 1.045 694 V HN 0.655 nan 8.190 nan 0.000 0.425 695 Y N -1.562 118.740 120.300 0.004 0.000 3.027 695 Y HA -0.078 4.473 4.550 0.000 0.000 0.146 695 Y C -0.599 175.311 175.900 0.017 0.000 1.924 695 Y CA 0.479 58.581 58.100 0.003 0.000 1.039 695 Y CB -1.463 37.006 38.460 0.014 0.000 1.555 695 Y HN 0.491 nan 8.280 nan 0.000 0.371 696 V N 3.928 123.766 119.914 -0.125 0.000 3.204 696 V HA 0.436 4.556 4.120 0.000 0.000 0.298 696 V C -0.346 175.557 176.094 -0.318 0.000 1.328 696 V CA -0.505 61.675 62.300 -0.200 0.000 1.035 696 V CB 1.869 33.675 31.823 -0.028 0.000 1.095 696 V HN 0.521 nan 8.190 nan 0.000 0.442 697 Q N 4.435 123.830 119.800 -0.675 0.000 2.479 697 Q HA 0.311 4.652 4.340 0.000 0.000 0.267 697 Q C -0.638 175.145 176.000 -0.361 0.000 1.071 697 Q CA 0.331 55.699 55.803 -0.726 0.000 0.935 697 Q CB 0.896 28.694 28.738 -1.568 0.000 1.295 697 Q HN 0.857 nan 8.270 nan 0.000 0.476 698 M N -0.139 119.343 119.600 -0.197 0.000 2.683 698 M HA 0.623 5.103 4.480 0.000 0.000 0.274 698 M C -1.326 174.970 176.300 -0.007 0.000 1.272 698 M CA -0.913 54.355 55.300 -0.054 0.000 0.833 698 M CB 2.266 34.859 32.600 -0.011 0.000 1.708 698 M HN 0.552 nan 8.290 nan 0.000 0.463 699 S N 0.525 116.247 115.700 0.036 0.000 2.569 699 S HA 1.008 5.478 4.470 0.000 0.000 0.280 699 S C -1.177 173.438 174.600 0.025 0.000 1.111 699 S CA -0.269 57.969 58.200 0.064 0.000 0.887 699 S CB 2.141 65.409 63.200 0.113 0.000 1.095 699 S HN 1.480 nan 8.310 nan 0.000 0.476 700 A N 1.763 124.595 122.820 0.021 0.000 2.549 700 A HA 0.851 5.171 4.320 0.000 0.000 0.297 700 A C -0.785 176.845 177.584 0.076 0.000 1.061 700 A CA -0.937 51.065 52.037 -0.058 0.000 0.690 700 A CB 1.041 19.781 19.000 -0.432 0.000 1.287 700 A HN 1.687 nan 8.150 nan 0.000 0.402 701 I N -0.867 119.767 120.570 0.106 0.000 2.865 701 I HA 0.549 4.719 4.170 0.000 0.000 0.302 701 I C -0.333 175.922 176.117 0.230 0.000 1.140 701 I CA -0.776 60.645 61.300 0.201 0.000 1.021 701 I CB 2.070 40.209 38.000 0.232 0.000 1.233 701 I HN 0.847 nan 8.210 nan 0.000 0.427 702 H N 2.648 121.833 119.070 0.193 0.000 2.562 702 H HA 0.559 5.116 4.556 0.000 0.000 0.352 702 H C -1.361 174.110 175.328 0.239 0.000 1.125 702 H CA 0.382 56.550 56.048 0.200 0.000 1.379 702 H CB 1.739 31.611 29.762 0.183 0.000 1.464 702 H HN 0.867 nan 8.280 nan 0.000 0.563 703 T N 4.961 119.339 114.554 -0.294 0.000 2.942 703 T HA 0.357 4.707 4.350 0.000 0.000 0.327 703 T C -1.176 173.510 174.700 -0.023 0.000 1.360 703 T CA -0.872 61.253 62.100 0.041 0.000 1.055 703 T CB 0.820 69.894 68.868 0.344 0.000 1.261 703 T HN 0.488 nan 8.240 nan 0.000 0.485 704 M N 3.824 123.499 119.600 0.124 0.000 2.436 704 M HA 0.464 4.944 4.480 0.000 0.000 0.331 704 M C -0.689 175.695 176.300 0.139 0.000 1.135 704 M CA -0.663 54.717 55.300 0.134 0.000 0.987 704 M CB 1.438 34.103 32.600 0.109 0.000 1.687 704 M HN 0.719 nan 8.290 nan 0.000 0.445 705 H N 2.555 121.612 119.070 -0.022 0.000 3.096 705 H HA 0.186 4.742 4.556 0.000 0.000 0.335 705 H C -0.754 174.454 175.328 -0.199 0.000 0.990 705 H CA 0.165 56.018 56.048 -0.325 0.000 1.393 705 H CB 1.135 30.209 29.762 -1.147 0.000 1.742 705 H HN 0.853 nan 8.280 nan 0.000 0.501 706 E N 3.225 123.103 120.200 -0.537 0.000 2.297 706 E HA -0.241 4.110 4.350 0.000 0.000 0.228 706 E C 0.866 177.394 176.600 -0.120 0.000 1.213 706 E CA 0.790 56.993 56.400 -0.327 0.000 0.712 706 E CB -1.398 28.102 29.700 -0.333 0.000 1.202 706 E HN 1.115 nan 8.360 nan 0.000 0.376 707 G N -0.008 108.742 108.800 -0.082 0.000 2.189 707 G HA2 -0.379 3.581 3.960 0.000 0.000 0.267 707 G HA3 -0.379 3.581 3.960 0.000 0.000 0.267 707 G C 0.156 175.046 174.900 -0.016 0.000 0.975 707 G CA 1.066 46.146 45.100 -0.034 0.000 0.644 707 G HN 0.310 nan 8.290 nan 0.000 0.537 708 K N 0.314 120.720 120.400 0.010 0.000 2.164 708 K HA 0.529 4.849 4.320 0.000 0.000 0.258 708 K C -0.167 176.359 176.600 -0.124 0.000 0.951 708 K CA -0.693 55.555 56.287 -0.066 0.000 0.844 708 K CB 2.007 34.484 32.500 -0.038 0.000 1.099 708 K HN 0.282 nan 8.250 nan 0.000 0.435 709 E N 2.550 122.578 120.200 -0.287 0.000 2.227 709 E HA 0.228 4.578 4.350 0.000 0.000 0.282 709 E C -1.313 174.997 176.600 -0.483 0.000 1.015 709 E CA -0.364 55.894 56.400 -0.236 0.000 0.823 709 E CB 0.630 30.282 29.700 -0.080 0.000 1.081 709 E HN 0.397 nan 8.360 nan 0.000 0.396 710 Y N 2.295 122.542 120.300 -0.088 0.000 2.669 710 Y HA 0.561 5.111 4.550 0.000 0.000 0.335 710 Y C -0.263 175.581 175.900 -0.094 0.000 1.116 710 Y CA -0.953 57.120 58.100 -0.044 0.000 1.081 710 Y CB 1.633 40.160 38.460 0.113 0.000 1.297 710 Y HN 0.374 nan 8.280 nan 0.000 0.484 711 I N 2.186 122.823 120.570 0.111 0.000 2.619 711 I HA 0.427 4.597 4.170 0.000 0.000 0.292 711 I C -1.352 174.779 176.117 0.023 0.000 1.100 711 I CA -0.595 60.735 61.300 0.051 0.000 1.043 711 I CB 2.161 40.181 38.000 0.033 0.000 1.239 711 I HN 0.368 nan 8.210 nan 0.000 0.420 712 I N 6.726 127.308 120.570 0.019 0.000 2.378 712 I HA 0.484 4.654 4.170 0.000 0.000 0.291 712 I C -0.858 175.273 176.117 0.023 0.000 0.992 712 I CA -0.583 60.716 61.300 -0.003 0.000 1.154 712 I CB 2.036 39.988 38.000 -0.081 0.000 1.315 712 I HN 0.339 nan 8.210 nan 0.000 0.448 713 L N 5.521 126.789 121.223 0.075 0.000 2.386 713 L HA 0.640 4.980 4.340 0.000 0.000 0.271 713 L C -0.767 176.149 176.870 0.077 0.000 0.993 713 L CA -0.060 54.802 54.840 0.035 0.000 0.819 713 L CB 2.041 44.095 42.059 -0.009 0.000 1.294 713 L HN 0.604 nan 8.230 nan 0.000 0.414 714 S N 4.185 119.922 115.700 0.062 0.000 2.521 714 S HA 0.751 5.222 4.470 0.000 0.000 0.295 714 S C -1.140 173.535 174.600 0.125 0.000 1.098 714 S CA -0.460 57.768 58.200 0.047 0.000 0.999 714 S CB 1.130 64.374 63.200 0.074 0.000 1.034 714 S HN 0.956 nan 8.310 nan 0.000 0.483 715 N N 1.222 119.992 118.700 0.118 0.000 3.227 715 N HA 0.559 5.299 4.740 0.000 0.000 0.241 715 N C -1.023 174.564 175.510 0.128 0.000 1.480 715 N CA -1.285 51.891 53.050 0.208 0.000 0.886 715 N CB 0.802 39.358 38.487 0.114 0.000 1.406 715 N HN 0.664 nan 8.380 nan 0.000 0.514 716 A N -0.592 122.363 122.820 0.225 0.000 2.498 716 A HA 0.453 4.773 4.320 0.000 0.000 0.239 716 A C 1.241 178.830 177.584 0.009 0.000 1.068 716 A CA 0.466 52.583 52.037 0.134 0.000 0.766 716 A CB -0.217 18.914 19.000 0.219 0.000 1.003 716 A HN 0.825 nan 8.150 nan 0.000 0.497 717 G N 0.689 109.447 108.800 -0.070 0.000 2.744 717 G HA2 0.506 4.466 3.960 0.000 0.000 0.211 717 G HA3 0.506 4.466 3.960 0.000 0.000 0.211 717 G C 0.970 175.849 174.900 -0.035 0.000 1.146 717 G CA 0.805 45.866 45.100 -0.064 0.000 0.787 717 G HN 2.260 nan 8.290 nan 0.000 0.534 718 G N -0.351 108.447 108.800 -0.004 0.000 2.685 718 G HA2 -0.096 3.864 3.960 0.000 0.000 0.387 718 G HA3 -0.096 3.864 3.960 0.000 0.000 0.387 718 G C -1.513 173.390 174.900 0.004 0.000 1.324 718 G CA -0.200 44.906 45.100 0.011 0.000 0.878 718 G HN 0.017 nan 8.290 nan 0.000 0.527 719 P HA -0.047 nan 4.420 nan 0.000 0.215 719 P C 1.291 178.613 177.300 0.036 0.000 1.157 719 P CA 1.903 65.012 63.100 0.016 0.000 0.874 719 P CB 0.039 31.747 31.700 0.014 0.000 0.790 720 K N -1.300 119.132 120.400 0.053 0.000 2.264 720 K HA 0.349 4.670 4.320 0.000 0.000 0.272 720 K C 0.377 177.039 176.600 0.103 0.000 1.003 720 K CA -0.783 55.550 56.287 0.076 0.000 1.266 720 K CB 0.322 32.868 32.500 0.076 0.000 1.820 720 K HN -0.313 nan 8.250 nan 0.000 0.818 721 R N 2.500 123.081 120.500 0.133 0.000 3.268 721 R HA 0.038 4.378 4.340 0.000 0.000 0.217 721 R C -0.436 175.992 176.300 0.213 0.000 1.568 721 R CA 0.126 56.332 56.100 0.178 0.000 1.322 721 R CB -0.406 30.012 30.300 0.197 0.000 1.280 721 R HN 0.552 nan 8.270 nan 0.000 0.667 722 E N 0.311 120.624 120.200 0.188 0.000 2.437 722 E HA 0.193 4.543 4.350 0.000 0.000 0.280 722 E C -1.084 175.562 176.600 0.078 0.000 1.044 722 E CA -1.225 55.285 56.400 0.183 0.000 0.826 722 E CB 0.857 30.634 29.700 0.129 0.000 1.358 722 E HN 0.068 nan 8.360 nan 0.000 0.459 723 N N -0.170 118.539 118.700 0.015 0.000 2.568 723 N HA -0.122 4.619 4.740 0.000 0.000 0.277 723 N C -0.196 175.077 175.510 -0.396 0.000 1.200 723 N CA 1.197 54.158 53.050 -0.148 0.000 0.702 723 N CB -1.117 37.310 38.487 -0.101 0.000 0.889 723 N HN 0.775 nan 8.380 nan 0.000 0.546 724 G N 0.959 109.258 108.800 -0.836 0.000 2.353 724 G HA2 0.340 4.300 3.960 0.000 0.000 0.239 724 G HA3 0.340 4.300 3.960 0.000 0.000 0.239 724 G C 0.475 174.799 174.900 -0.960 0.000 1.295 724 G CA -0.156 43.861 45.100 -1.804 0.000 0.884 724 G HN 0.320 nan 8.290 nan 0.000 0.537 725 M N 1.274 120.399 119.600 -0.792 0.000 2.591 725 M HA 0.386 4.866 4.480 0.000 0.000 0.306 725 M C -0.806 175.093 176.300 -0.668 0.000 1.190 725 M CA -0.938 53.976 55.300 -0.643 0.000 0.889 725 M CB 2.092 34.312 32.600 -0.632 0.000 1.728 725 M HN 0.150 nan 8.290 nan 0.000 0.458 726 V N 3.298 122.822 119.914 -0.650 0.000 2.376 726 V HA 0.353 4.473 4.120 0.000 0.000 0.287 726 V C -0.448 175.313 176.094 -0.555 0.000 1.015 726 V CA -0.727 61.261 62.300 -0.521 0.000 0.834 726 V CB 1.192 32.733 31.823 -0.470 0.000 1.001 726 V HN 0.688 nan 8.190 nan 0.000 0.428 727 H N 4.690 123.680 119.070 -0.134 0.000 2.473 727 H HA 0.552 5.108 4.556 0.000 0.000 0.327 727 H C -0.616 174.734 175.328 0.037 0.000 1.105 727 H CA -0.626 55.393 56.048 -0.049 0.000 1.280 727 H CB 2.571 32.313 29.762 -0.034 0.000 1.450 727 H HN 0.441 nan 8.280 nan 0.000 0.492 728 L N 2.343 123.608 121.223 0.070 0.000 2.333 728 L HA 0.630 4.970 4.340 0.000 0.000 0.280 728 L C -0.835 176.032 176.870 -0.004 0.000 1.004 728 L CA -0.503 54.308 54.840 -0.048 0.000 0.820 728 L CB 1.253 43.123 42.059 -0.315 0.000 1.247 728 L HN 0.741 nan 8.230 nan 0.000 0.416 729 A N 4.318 127.037 122.820 -0.168 0.000 2.414 729 A HA 0.827 5.148 4.320 0.000 0.000 0.306 729 A C -0.977 176.509 177.584 -0.163 0.000 1.054 729 A CA -0.806 50.934 52.037 -0.494 0.000 0.724 729 A CB 1.302 19.388 19.000 -1.524 0.000 1.267 729 A HN 0.691 nan 8.150 nan 0.000 0.418 730 R N 1.160 121.556 120.500 -0.173 0.000 2.357 730 R HA 0.553 4.893 4.340 0.000 0.000 0.296 730 R C -1.259 174.886 176.300 -0.258 0.000 1.052 730 R CA -0.014 55.957 56.100 -0.215 0.000 0.988 730 R CB 0.866 31.071 30.300 -0.159 0.000 1.025 730 R HN 0.440 nan 8.270 nan 0.000 0.469 731 V N 5.114 124.870 119.914 -0.263 0.000 2.370 731 V HA 0.324 4.445 4.120 0.000 0.000 0.283 731 V C 0.071 176.090 176.094 -0.125 0.000 1.023 731 V CA -0.737 61.473 62.300 -0.150 0.000 0.857 731 V CB 1.288 33.071 31.823 -0.066 0.000 0.985 731 V HN 0.775 nan 8.190 nan 0.000 0.443 732 E N 2.806 122.958 120.200 -0.080 0.000 2.322 732 E HA 0.274 4.624 4.350 0.000 0.000 0.257 732 E C 1.000 177.584 176.600 -0.025 0.000 1.155 732 E CA -0.445 55.922 56.400 -0.055 0.000 0.936 732 E CB 0.948 30.626 29.700 -0.037 0.000 1.130 732 E HN 0.652 nan 8.360 nan 0.000 0.465 733 E N 0.605 120.795 120.200 -0.018 0.000 2.204 733 E HA -0.182 4.169 4.350 0.000 0.000 0.195 733 E C 1.030 177.632 176.600 0.005 0.000 0.990 733 E CA 0.914 57.311 56.400 -0.004 0.000 0.821 733 E CB -0.031 29.666 29.700 -0.006 0.000 0.750 733 E HN 0.332 nan 8.360 nan 0.000 0.477 734 N N -0.124 118.579 118.700 0.005 0.000 2.398 734 N HA 0.007 4.747 4.740 0.000 0.000 0.188 734 N C 1.174 176.698 175.510 0.023 0.000 1.122 734 N CA 0.867 53.924 53.050 0.013 0.000 0.866 734 N CB 0.520 39.016 38.487 0.013 0.000 0.970 734 N HN 0.173 nan 8.380 nan 0.000 0.462 735 G N -0.640 108.174 108.800 0.023 0.000 2.179 735 G HA2 -0.273 3.687 3.960 0.000 0.000 0.260 735 G HA3 -0.273 3.687 3.960 0.000 0.000 0.260 735 G C -0.313 174.613 174.900 0.043 0.000 0.977 735 G CA 0.130 45.253 45.100 0.038 0.000 0.641 735 G HN 0.392 nan 8.290 nan 0.000 0.533 736 E N 0.013 120.233 120.200 0.034 0.000 2.373 736 E HA 0.552 4.902 4.350 0.000 0.000 0.263 736 E C 0.820 177.421 176.600 0.002 0.000 1.073 736 E CA -0.155 56.279 56.400 0.055 0.000 0.894 736 E CB 0.915 30.649 29.700 0.056 0.000 1.008 736 E HN 0.459 nan 8.360 nan 0.000 0.420 737 L N 1.052 122.278 121.223 0.006 0.000 2.334 737 L HA 0.437 4.777 4.340 0.000 0.000 0.276 737 L C 0.114 176.818 176.870 -0.278 0.000 1.014 737 L CA -0.583 54.110 54.840 -0.244 0.000 0.815 737 L CB 1.701 43.466 42.059 -0.489 0.000 1.268 737 L HN 0.269 nan 8.230 nan 0.000 0.428 738 T N 0.552 114.868 114.554 -0.396 0.000 2.892 738 T HA 0.284 4.634 4.350 0.000 0.000 0.311 738 T C -0.920 173.563 174.700 -0.362 0.000 1.033 738 T CA -0.456 61.501 62.100 -0.239 0.000 0.991 738 T CB 0.348 69.160 68.868 -0.092 0.000 0.981 738 T HN 0.283 nan 8.240 nan 0.000 0.457 739 W N 4.093 125.371 121.300 -0.036 0.000 2.368 739 W HA 0.332 4.992 4.660 0.000 0.000 0.316 739 W C 1.049 177.516 176.519 -0.087 0.000 1.375 739 W CA -0.606 56.696 57.345 -0.070 0.000 1.261 739 W CB 0.264 29.727 29.460 0.006 0.000 1.298 739 W HN 0.621 nan 8.180 nan 0.000 0.539 740 L N 2.034 123.259 121.223 0.004 0.000 2.362 740 L HA 0.242 4.582 4.340 0.000 0.000 0.204 740 L C 0.725 177.487 176.870 -0.180 0.000 1.060 740 L CA 0.648 55.455 54.840 -0.055 0.000 0.827 740 L CB -0.308 41.730 42.059 -0.035 0.000 1.027 740 L HN 0.094 nan 8.230 nan 0.000 0.474 741 K N -0.775 119.420 120.400 -0.342 0.000 2.477 741 K HA 0.493 4.814 4.320 0.000 0.000 0.255 741 K C -1.347 174.843 176.600 -0.683 0.000 0.952 741 K CA -0.499 55.524 56.287 -0.440 0.000 0.826 741 K CB 1.417 33.685 32.500 -0.387 0.000 1.331 741 K HN -0.069 nan 8.250 nan 0.000 0.437 742 H N 1.697 120.684 119.070 -0.139 0.000 3.108 742 H HA 0.360 4.917 4.556 0.000 0.000 0.301 742 H C -0.963 174.178 175.328 -0.312 0.000 1.139 742 H CA -0.761 55.186 56.048 -0.169 0.000 1.552 742 H CB 1.018 30.765 29.762 -0.025 0.000 1.663 742 H HN 0.383 nan 8.280 nan 0.000 0.517 743 N N 4.038 122.497 118.700 -0.401 0.000 2.342 743 N HA 0.221 4.961 4.740 0.000 0.000 0.293 743 N C -2.658 172.614 175.510 -0.397 0.000 1.026 743 N CA -1.552 51.209 53.050 -0.481 0.000 0.857 743 N CB 2.929 40.884 38.487 -0.887 0.000 1.256 743 N HN 0.281 nan 8.380 nan 0.000 0.484 744 P HA 0.139 nan 4.420 nan 0.000 0.271 744 P C 0.327 177.557 177.300 -0.118 0.000 1.216 744 P CA -0.074 62.888 63.100 -0.231 0.000 0.776 744 P CB 1.616 33.212 31.700 -0.174 0.000 0.881 745 I N 0.183 120.598 120.570 -0.259 0.000 4.624 745 I HA 0.159 4.329 4.170 0.000 0.000 0.327 745 I C -0.266 175.644 176.117 -0.346 0.000 1.295 745 I CA 0.346 61.487 61.300 -0.265 0.000 1.267 745 I CB 0.692 38.466 38.000 -0.378 0.000 1.249 745 I HN 0.251 nan 8.210 nan 0.000 0.440 746 Q N 2.248 121.804 119.800 -0.406 0.000 2.371 746 Q HA 0.250 4.591 4.340 0.000 0.000 0.244 746 Q C -1.142 174.724 176.000 -0.223 0.000 0.882 746 Q CA -0.711 54.898 55.803 -0.323 0.000 0.866 746 Q CB 1.158 29.669 28.738 -0.379 0.000 1.399 746 Q HN 0.246 nan 8.270 nan 0.000 0.432 747 K N 1.964 122.288 120.400 -0.126 0.000 2.149 747 K HA 0.778 5.098 4.320 0.000 0.000 0.245 747 K C 0.535 177.184 176.600 0.082 0.000 1.024 747 K CA 0.085 56.350 56.287 -0.037 0.000 0.899 747 K CB 0.394 32.887 32.500 -0.012 0.000 1.038 747 K HN 0.863 nan 8.250 nan 0.000 0.496 748 G N 0.451 109.328 108.800 0.129 0.000 2.642 748 G HA2 -0.228 3.732 3.960 0.000 0.000 0.231 748 G HA3 -0.228 3.732 3.960 0.000 0.000 0.231 748 G C -0.988 174.097 174.900 0.309 0.000 1.338 748 G CA -0.315 44.924 45.100 0.232 0.000 0.883 748 G HN 0.738 nan 8.290 nan 0.000 0.570 749 E N -0.401 120.006 120.200 0.346 0.000 2.465 749 E HA 0.413 4.763 4.350 0.000 0.000 0.260 749 E C -0.506 176.432 176.600 0.565 0.000 0.980 749 E CA 0.719 57.340 56.400 0.368 0.000 0.927 749 E CB 0.797 30.652 29.700 0.258 0.000 0.934 749 E HN 0.639 nan 8.360 nan 0.000 0.459 750 F N 0.809 120.892 119.950 0.221 0.000 2.623 750 F HA 0.466 4.993 4.527 0.000 0.000 0.323 750 F C -0.594 175.228 175.800 0.035 0.000 1.158 750 F CA -0.291 57.787 58.000 0.130 0.000 1.030 750 F CB 0.979 40.003 39.000 0.039 0.000 1.280 750 F HN 0.470 nan 8.300 nan 0.000 0.474 751 A N 3.512 126.043 122.820 -0.481 0.000 2.905 751 A HA 0.514 4.835 4.320 0.000 0.000 0.193 751 A C -1.267 176.168 177.584 -0.248 0.000 1.268 751 A CA -0.230 51.659 52.037 -0.247 0.000 1.416 751 A CB -0.316 18.496 19.000 -0.314 0.000 1.753 751 A HN 0.553 nan 8.150 nan 0.000 0.583 752 Y N 2.602 122.661 120.300 -0.401 0.000 2.578 752 Y HA 0.312 4.862 4.550 0.000 0.000 0.339 752 Y C 0.901 176.649 175.900 -0.253 0.000 1.231 752 Y CA 0.202 58.158 58.100 -0.240 0.000 1.461 752 Y CB 0.216 38.580 38.460 -0.161 0.000 1.323 752 Y HN 0.709 nan 8.280 nan 0.000 0.590 753 N N -0.564 118.152 118.700 0.027 0.000 2.708 753 N HA 0.483 5.224 4.740 0.000 0.000 0.257 753 N C -1.789 173.807 175.510 0.143 0.000 1.373 753 N CA -0.831 52.270 53.050 0.086 0.000 0.843 753 N CB 2.212 40.774 38.487 0.125 0.000 1.503 753 N HN 0.393 nan 8.380 nan 0.000 0.504 754 S N 0.607 116.426 115.700 0.197 0.000 2.668 754 S HA 0.507 4.978 4.470 0.000 0.000 0.277 754 S C -1.204 173.547 174.600 0.251 0.000 1.170 754 S CA -0.678 57.647 58.200 0.208 0.000 0.994 754 S CB 0.364 63.688 63.200 0.206 0.000 1.051 754 S HN 0.462 nan 8.310 nan 0.000 0.484 755 L N 4.017 125.383 121.223 0.238 0.000 2.343 755 L HA 0.704 5.044 4.340 0.000 0.000 0.275 755 L C -0.156 176.872 176.870 0.263 0.000 1.056 755 L CA -0.613 54.385 54.840 0.263 0.000 0.804 755 L CB 1.433 43.639 42.059 0.244 0.000 1.203 755 L HN 0.534 nan 8.230 nan 0.000 0.440 756 Q N 1.729 121.696 119.800 0.279 0.000 2.340 756 Q HA 0.245 4.586 4.340 0.000 0.000 0.276 756 Q C -1.347 174.812 176.000 0.266 0.000 1.048 756 Q CA -0.628 55.334 55.803 0.265 0.000 0.832 756 Q CB 2.809 31.698 28.738 0.253 0.000 1.373 756 Q HN 0.585 nan 8.270 nan 0.000 0.409 757 E N 2.452 122.805 120.200 0.255 0.000 2.289 757 E HA 0.226 4.576 4.350 0.000 0.000 0.278 757 E C 0.071 176.669 176.600 -0.003 0.000 1.032 757 E CA -0.009 56.469 56.400 0.131 0.000 0.854 757 E CB 0.595 30.402 29.700 0.179 0.000 1.046 757 E HN 0.580 nan 8.360 nan 0.000 0.409 758 L N 3.674 124.808 121.223 -0.148 0.000 2.513 758 L HA 0.385 4.725 4.340 0.000 0.000 0.222 758 L C 1.009 177.819 176.870 -0.100 0.000 1.096 758 L CA 0.391 55.185 54.840 -0.076 0.000 0.857 758 L CB -0.176 41.849 42.059 -0.056 0.000 1.026 758 L HN 0.872 nan 8.230 nan 0.000 0.469 759 G N 0.499 109.191 108.800 -0.180 0.000 2.612 759 G HA2 -0.216 3.744 3.960 0.000 0.000 0.686 759 G HA3 -0.216 3.744 3.960 0.000 0.000 0.686 759 G C 0.065 174.886 174.900 -0.130 0.000 1.274 759 G CA -0.226 44.800 45.100 -0.124 0.000 0.849 759 G HN 0.299 nan 8.290 nan 0.000 0.595 760 N N -1.027 117.623 118.700 -0.083 0.000 2.725 760 N HA 0.133 4.874 4.740 0.000 0.000 0.249 760 N C 1.794 177.272 175.510 -0.053 0.000 1.103 760 N CA 3.092 56.109 53.050 -0.056 0.000 0.707 760 N CB -0.956 37.506 38.487 -0.042 0.000 1.043 760 N HN 2.731 nan 8.380 nan 0.000 0.553 761 G N -1.700 107.051 108.800 -0.081 0.000 2.155 761 G HA2 -0.324 3.637 3.960 0.000 0.000 0.257 761 G HA3 -0.324 3.637 3.960 0.000 0.000 0.257 761 G C -0.183 174.649 174.900 -0.113 0.000 0.983 761 G CA 0.754 45.851 45.100 -0.005 0.000 0.676 761 G HN 0.660 nan 8.290 nan 0.000 0.528 762 E N -1.154 118.843 120.200 -0.338 0.000 2.222 762 E HA 0.730 5.080 4.350 0.000 0.000 0.267 762 E C -0.874 175.241 176.600 -0.809 0.000 0.963 762 E CA -0.854 55.323 56.400 -0.371 0.000 0.837 762 E CB 1.310 30.907 29.700 -0.172 0.000 1.183 762 E HN 0.304 nan 8.360 nan 0.000 0.403 763 Y N -0.862 119.183 120.300 -0.426 0.000 2.553 763 Y HA 0.602 5.152 4.550 0.000 0.000 0.347 763 Y C 0.344 175.874 175.900 -0.616 0.000 1.019 763 Y CA -0.980 56.780 58.100 -0.566 0.000 1.032 763 Y CB 2.469 40.367 38.460 -0.936 0.000 1.284 763 Y HN 0.606 nan 8.280 nan 0.000 0.466 764 G N 1.267 110.007 108.800 -0.100 0.000 2.533 764 G HA2 0.741 4.701 3.960 0.000 0.000 0.304 764 G HA3 0.741 4.701 3.960 0.000 0.000 0.304 764 G C -1.981 172.991 174.900 0.120 0.000 1.263 764 G CA -0.840 44.234 45.100 -0.043 0.000 0.964 764 G HN 0.669 nan 8.290 nan 0.000 0.479 765 I N 0.704 121.297 120.570 0.039 0.000 2.644 765 I HA 0.520 4.690 4.170 0.000 0.000 0.291 765 I C -1.876 174.446 176.117 0.342 0.000 1.180 765 I CA -1.029 60.437 61.300 0.277 0.000 1.040 765 I CB 2.115 40.331 38.000 0.360 0.000 1.255 765 I HN 0.444 nan 8.210 nan 0.000 0.422 766 L N 9.279 130.734 121.223 0.387 0.000 2.305 766 L HA 0.640 4.980 4.340 0.000 0.000 0.284 766 L C -1.393 175.609 176.870 0.220 0.000 1.013 766 L CA -0.130 54.876 54.840 0.278 0.000 0.819 766 L CB 1.198 43.409 42.059 0.254 0.000 1.227 766 L HN 0.548 nan 8.230 nan 0.000 0.417 767 Y N 1.080 121.398 120.300 0.031 0.000 2.615 767 Y HA 0.681 5.231 4.550 0.000 0.000 0.341 767 Y C -0.887 174.899 175.900 -0.189 0.000 1.089 767 Y CA -1.294 56.720 58.100 -0.144 0.000 1.049 767 Y CB 0.940 39.248 38.460 -0.253 0.000 1.296 767 Y HN 0.539 nan 8.280 nan 0.000 0.470 768 E N 1.268 121.327 120.200 -0.235 0.000 2.259 768 E HA 0.354 4.705 4.350 0.000 0.000 0.281 768 E C -1.461 175.056 176.600 -0.139 0.000 1.027 768 E CA -0.387 55.804 56.400 -0.348 0.000 0.838 768 E CB 1.007 30.191 29.700 -0.860 0.000 1.066 768 E HN 0.729 nan 8.360 nan 0.000 0.401 769 H N 0.509 119.607 119.070 0.046 0.000 3.068 769 H HA 0.360 4.917 4.556 0.000 0.000 0.342 769 H C -1.560 173.957 175.328 0.315 0.000 1.284 769 H CA -0.520 55.686 56.048 0.263 0.000 1.181 769 H CB 1.639 31.616 29.762 0.359 0.000 1.898 769 H HN 0.500 nan 8.280 nan 0.000 0.540 770 T N 1.158 115.404 114.554 -0.514 0.000 2.900 770 T HA 0.684 5.034 4.350 0.000 0.000 0.303 770 T C -1.051 173.309 174.700 -0.567 0.000 1.142 770 T CA -0.763 61.101 62.100 -0.394 0.000 1.007 770 T CB 2.509 71.277 68.868 -0.167 0.000 1.156 770 T HN 0.839 nan 8.240 nan 0.000 0.490 771 E N 0.638 120.684 120.200 -0.256 0.000 2.409 771 E HA 0.371 4.721 4.350 0.000 0.000 0.280 771 E C -0.755 175.822 176.600 -0.040 0.000 1.079 771 E CA -1.288 55.052 56.400 -0.100 0.000 0.840 771 E CB 1.249 30.964 29.700 0.025 0.000 1.309 771 E HN 0.902 nan 8.360 nan 0.000 0.447 772 K N -0.377 120.017 120.400 -0.010 0.000 3.130 772 K HA -0.284 4.036 4.320 0.000 0.000 0.282 772 K C 0.673 177.261 176.600 -0.019 0.000 1.145 772 K CA 1.804 58.088 56.287 -0.005 0.000 0.831 772 K CB -2.500 30.005 32.500 0.007 0.000 1.226 772 K HN 1.675 nan 8.250 nan 0.000 0.478 773 G N -0.452 108.327 108.800 -0.035 0.000 2.157 773 G HA2 -0.330 3.631 3.960 0.000 0.000 0.239 773 G HA3 -0.330 3.631 3.960 0.000 0.000 0.239 773 G C -0.091 174.775 174.900 -0.057 0.000 0.982 773 G CA 0.368 45.442 45.100 -0.044 0.000 0.650 773 G HN 0.563 nan 8.290 nan 0.000 0.527 774 Q N 0.436 120.199 119.800 -0.063 0.000 2.361 774 Q HA 0.279 4.619 4.340 0.000 0.000 0.276 774 Q C 0.677 176.615 176.000 -0.104 0.000 1.022 774 Q CA 0.185 55.949 55.803 -0.066 0.000 0.898 774 Q CB 0.396 29.100 28.738 -0.055 0.000 1.246 774 Q HN 0.643 nan 8.270 nan 0.000 0.410 775 N N 0.191 118.831 118.700 -0.100 0.000 2.482 775 N HA 0.222 4.962 4.740 0.000 0.000 0.260 775 N C -0.772 174.603 175.510 -0.224 0.000 1.236 775 N CA -0.516 52.445 53.050 -0.149 0.000 0.938 775 N CB 0.574 38.991 38.487 -0.118 0.000 1.128 775 N HN 0.584 nan 8.380 nan 0.000 0.448 776 A N 2.118 124.708 122.820 -0.385 0.000 2.444 776 A HA 0.241 4.562 4.320 0.000 0.000 0.273 776 A C -1.087 176.296 177.584 -0.335 0.000 1.136 776 A CA 0.433 52.014 52.037 -0.760 0.000 0.799 776 A CB -0.517 17.845 19.000 -1.064 0.000 1.081 776 A HN 0.630 nan 8.150 nan 0.000 0.509 777 Y N -0.009 120.255 120.300 -0.061 0.000 2.669 777 Y HA 0.524 5.074 4.550 0.000 0.000 0.335 777 Y C 0.593 176.500 175.900 0.011 0.000 1.116 777 Y CA -0.541 57.535 58.100 -0.041 0.000 1.081 777 Y CB 2.064 40.492 38.460 -0.053 0.000 1.297 777 Y HN 0.484 nan 8.280 nan 0.000 0.484 778 T N 2.715 117.391 114.554 0.204 0.000 2.794 778 T HA 0.485 4.836 4.350 0.000 0.000 0.280 778 T C -1.197 173.539 174.700 0.060 0.000 0.987 778 T CA -0.495 61.675 62.100 0.117 0.000 0.993 778 T CB 0.363 69.270 68.868 0.066 0.000 0.939 778 T HN 0.163 nan 8.240 nan 0.000 0.449 779 L N 3.627 124.857 121.223 0.011 0.000 2.257 779 L HA 0.484 4.824 4.340 0.000 0.000 0.290 779 L C 0.386 177.131 176.870 -0.209 0.000 1.044 779 L CA 0.202 54.994 54.840 -0.081 0.000 0.810 779 L CB 1.073 43.160 42.059 0.046 0.000 1.193 779 L HN 0.610 nan 8.230 nan 0.000 0.425 780 S N 2.790 118.231 115.700 -0.432 0.000 2.648 780 S HA 0.676 5.147 4.470 0.000 0.000 0.305 780 S C -0.960 173.392 174.600 -0.412 0.000 1.094 780 S CA -0.509 57.425 58.200 -0.442 0.000 0.983 780 S CB 1.897 64.835 63.200 -0.437 0.000 1.101 780 S HN 0.324 nan 8.310 nan 0.000 0.514 781 F N 1.309 121.094 119.950 -0.274 0.000 2.532 781 F HA 0.708 5.235 4.527 0.000 0.000 0.321 781 F C -0.252 175.622 175.800 0.123 0.000 1.089 781 F CA -0.606 57.372 58.000 -0.038 0.000 0.926 781 F CB 1.170 40.163 39.000 -0.011 0.000 1.168 781 F HN 0.463 nan 8.300 nan 0.000 0.459 782 R N 3.770 123.908 120.500 -0.603 0.000 2.740 782 R HA 0.421 4.761 4.340 0.000 0.000 0.273 782 R C -1.708 174.184 176.300 -0.680 0.000 0.998 782 R CA -1.284 54.576 56.100 -0.399 0.000 0.900 782 R CB 2.757 33.038 30.300 -0.031 0.000 1.223 782 R HN 0.665 nan 8.270 nan 0.000 0.466 783 K N 2.395 122.590 120.400 -0.341 0.000 2.316 783 K HA 0.554 4.875 4.320 0.000 0.000 0.251 783 K C -1.499 175.059 176.600 -0.070 0.000 0.934 783 K CA -0.561 55.578 56.287 -0.246 0.000 0.802 783 K CB 1.183 33.627 32.500 -0.094 0.000 1.171 783 K HN 0.443 nan 8.250 nan 0.000 0.426 784 F N 0.416 120.313 119.950 -0.088 0.000 2.662 784 F HA 0.481 5.008 4.527 0.000 0.000 0.312 784 F C -0.889 174.996 175.800 0.141 0.000 1.113 784 F CA -1.044 56.902 58.000 -0.090 0.000 0.951 784 F CB 0.919 39.721 39.000 -0.331 0.000 1.344 784 F HN 0.675 nan 8.300 nan 0.000 0.462 785 N N -0.415 118.528 118.700 0.406 0.000 2.815 785 N HA 0.174 4.914 4.740 0.000 0.000 0.315 785 N C 0.021 175.833 175.510 0.504 0.000 1.320 785 N CA -1.016 52.270 53.050 0.392 0.000 0.846 785 N CB 1.279 39.916 38.487 0.250 0.000 1.344 785 N HN 0.878 nan 8.380 nan 0.000 0.593 786 W N 0.654 122.107 121.300 0.255 0.000 2.392 786 W HA -0.133 4.528 4.660 0.000 0.000 0.279 786 W C 0.470 177.007 176.519 0.030 0.000 1.225 786 W CA 1.411 58.806 57.345 0.083 0.000 1.233 786 W CB -0.239 29.167 29.460 -0.090 0.000 1.122 786 W HN 0.617 nan 8.180 nan 0.000 0.561 787 D N -0.178 120.339 120.400 0.195 0.000 2.218 787 D HA -0.189 4.451 4.640 0.000 0.000 0.204 787 D C 1.765 178.070 176.300 0.008 0.000 0.976 787 D CA 1.270 55.325 54.000 0.092 0.000 0.853 787 D CB -0.665 40.221 40.800 0.143 0.000 0.939 787 D HN 0.186 nan 8.370 nan 0.000 0.481 788 F N 1.327 121.235 119.950 -0.069 0.000 2.234 788 F HA -0.005 4.522 4.527 0.000 0.000 0.296 788 F C 2.065 177.686 175.800 -0.300 0.000 1.089 788 F CA 0.699 58.617 58.000 -0.137 0.000 1.343 788 F CB -0.233 38.733 39.000 -0.057 0.000 1.040 788 F HN -0.177 nan 8.300 nan 0.000 0.498 789 L N -0.160 120.776 121.223 -0.479 0.000 2.027 789 L HA -0.173 4.167 4.340 0.000 0.000 0.206 789 L C 2.724 179.106 176.870 -0.814 0.000 1.074 789 L CA 1.549 55.919 54.840 -0.783 0.000 0.745 789 L CB -0.933 40.578 42.059 -0.914 0.000 0.898 789 L HN 0.302 nan 8.230 nan 0.000 0.433 790 S N -0.782 114.416 115.700 -0.836 0.000 2.315 790 S HA -0.021 4.450 4.470 0.000 0.000 0.211 790 S C 0.939 175.336 174.600 -0.339 0.000 1.029 790 S CA -0.037 57.820 58.200 -0.571 0.000 0.956 790 S CB -0.375 62.546 63.200 -0.465 0.000 0.918 790 S HN 0.158 nan 8.310 nan 0.000 0.470 791 K N 2.378 122.631 120.400 -0.244 0.000 2.440 791 K HA 0.150 4.471 4.320 0.000 0.000 0.270 791 K C -0.621 175.855 176.600 -0.207 0.000 0.980 791 K CA 0.148 56.342 56.287 -0.155 0.000 0.953 791 K CB 0.099 32.554 32.500 -0.075 0.000 0.925 791 K HN 0.414 nan 8.250 nan 0.000 0.497 792 D N 1.793 122.103 120.400 -0.150 0.000 2.264 792 D HA 0.173 4.813 4.640 0.000 0.000 0.249 792 D C 0.521 176.749 176.300 -0.121 0.000 1.070 792 D CA -0.214 53.691 54.000 -0.159 0.000 0.912 792 D CB 0.984 41.718 40.800 -0.111 0.000 1.193 792 D HN 0.219 nan 8.370 nan 0.000 0.427 793 L N 0.000 121.146 121.223 -0.129 0.000 2.949 793 L HA 0.000 4.340 4.340 0.000 0.000 0.249 793 L CA 0.000 54.800 54.840 -0.067 0.000 0.813 793 L CB 0.000 42.026 42.059 -0.055 0.000 0.961 793 L HN 0.000 nan 8.230 nan 0.000 0.502