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 2d1k_1_A DATA FIRST_RESID 4 DATA SEQUENCE ETTALVCDNG SGLVKAGFAG DDAPRAVFPS IVGRPRHQGV MVGMGQKDSY DATA SEQUENCE VGDEAQSKRG ILTLKYPIEX GIITNWDDME KIWHHTFYNE LRVAPEEHPT DATA SEQUENCE LLTEAPLNPK ANREKMTQIM FETFNVPAMY VAIQAVLSLY ASGRTTGIVL DATA SEQUENCE DSGDGVTHNV PIYEGYALPH AIMRLDLAGR DLTDYLMKIL TERGYSFVTT DATA SEQUENCE AEREIVRDIK EKLCYVALDF ENEMATAASS SSLEKSYELP DGQVITIGNE DATA SEQUENCE RFRCPETLFQ PSFIGMESAG IHETTYNSIM KCDIDIRKDL YANNVMSGGT DATA SEQUENCE TMYPGIADRM QKEITALAPS TMKIKIIAPP ERKYSVWIGG SILASLSTFQ DATA SEQUENCE QMWITKQEYD EAGPSIVHRK C VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.587 176.600 -0.023 0.000 1.382 4 E CA 0.000 56.385 56.400 -0.025 0.000 0.976 4 E CB 0.000 29.681 29.700 -0.032 0.000 0.812 5 T N 2.915 117.443 114.554 -0.043 0.000 3.598 5 T HA 0.337 4.687 4.350 -0.000 0.000 0.343 5 T C -0.412 174.267 174.700 -0.035 0.000 1.697 5 T CA -0.192 61.854 62.100 -0.091 0.000 1.247 5 T CB 0.207 68.995 68.868 -0.133 0.000 1.210 5 T HN 0.034 nan 8.240 nan 0.000 0.820 6 T N 2.468 117.083 114.554 0.102 0.000 2.910 6 T HA 0.579 4.929 4.350 -0.000 0.000 0.293 6 T C 0.808 175.689 174.700 0.300 0.000 1.015 6 T CA -0.763 61.460 62.100 0.205 0.000 1.094 6 T CB 1.038 70.061 68.868 0.257 0.000 0.968 6 T HN 0.591 nan 8.240 nan 0.000 0.521 7 A N 2.713 125.656 122.820 0.205 0.000 2.332 7 A HA 0.648 4.968 4.320 -0.000 0.000 0.258 7 A C -0.106 177.609 177.584 0.219 0.000 1.087 7 A CA -0.604 51.544 52.037 0.185 0.000 0.802 7 A CB 0.109 19.246 19.000 0.229 0.000 1.042 7 A HN 0.819 nan 8.150 nan 0.000 0.489 8 L N 1.138 122.457 121.223 0.160 0.000 2.331 8 L HA 0.609 4.949 4.340 -0.000 0.000 0.275 8 L C -0.946 175.950 176.870 0.043 0.000 1.022 8 L CA -0.846 54.011 54.840 0.028 0.000 0.812 8 L CB 1.878 43.912 42.059 -0.041 0.000 1.257 8 L HN 0.411 nan 8.230 nan 0.000 0.435 9 V N 1.475 121.379 119.914 -0.016 0.000 2.525 9 V HA 0.306 4.426 4.120 -0.000 0.000 0.299 9 V C -0.829 175.299 176.094 0.056 0.000 1.034 9 V CA -0.576 61.668 62.300 -0.095 0.000 0.863 9 V CB 1.954 33.501 31.823 -0.460 0.000 0.999 9 V HN 0.891 nan 8.190 nan 0.000 0.423 10 C N 4.294 123.595 119.300 0.001 0.000 2.547 10 C HA 0.597 5.057 4.460 -0.000 0.000 0.327 10 C C -0.757 174.276 174.990 0.073 0.000 1.076 10 C CA -0.548 58.502 59.018 0.054 0.000 1.390 10 C CB 0.075 27.779 27.740 -0.060 0.000 1.918 10 C HN 0.971 nan 8.230 nan 0.000 0.438 11 D N 4.918 125.407 120.400 0.149 0.000 2.396 11 D HA 0.292 4.932 4.640 -0.000 0.000 0.225 11 D C -0.132 176.203 176.300 0.059 0.000 1.121 11 D CA 0.108 54.173 54.000 0.108 0.000 0.853 11 D CB 0.652 41.548 40.800 0.161 0.000 1.043 11 D HN 0.768 nan 8.370 nan 0.000 0.500 12 N N 2.616 121.351 118.700 0.059 0.000 2.425 12 N HA 0.531 5.271 4.740 -0.000 0.000 0.268 12 N C 0.142 175.649 175.510 -0.005 0.000 0.991 12 N CA -0.950 52.105 53.050 0.010 0.000 0.931 12 N CB 2.027 40.542 38.487 0.047 0.000 1.130 12 N HN 0.337 nan 8.380 nan 0.000 0.493 13 G N 0.435 109.215 108.800 -0.034 0.000 2.887 13 G HA2 0.239 4.199 3.960 -0.000 0.000 0.277 13 G HA3 0.239 4.199 3.960 -0.000 0.000 0.277 13 G C 0.480 175.368 174.900 -0.020 0.000 1.346 13 G CA -0.597 44.494 45.100 -0.014 0.000 1.058 13 G HN 0.448 nan 8.290 nan 0.000 0.535 14 S N -0.852 114.847 115.700 -0.001 0.000 2.399 14 S HA -0.040 4.430 4.470 -0.000 0.000 0.231 14 S C 2.015 176.641 174.600 0.043 0.000 1.022 14 S CA 1.548 59.753 58.200 0.009 0.000 0.983 14 S CB -0.041 63.161 63.200 0.002 0.000 0.803 14 S HN 0.848 nan 8.310 nan 0.000 0.480 15 G N -0.360 108.460 108.800 0.033 0.000 2.759 15 G HA2 0.445 4.405 3.960 -0.000 0.000 0.197 15 G HA3 0.445 4.405 3.960 -0.000 0.000 0.197 15 G C 0.131 175.041 174.900 0.017 0.000 1.067 15 G CA -0.244 44.896 45.100 0.067 0.000 0.742 15 G HN 0.299 nan 8.290 nan 0.000 0.651 16 L N 1.451 122.654 121.223 -0.032 0.000 2.362 16 L HA 0.614 4.954 4.340 -0.000 0.000 0.271 16 L C -0.863 175.883 176.870 -0.207 0.000 1.002 16 L CA -1.051 53.725 54.840 -0.107 0.000 0.818 16 L CB 2.785 44.819 42.059 -0.041 0.000 1.298 16 L HN -0.211 nan 8.230 nan 0.000 0.420 17 V N 2.248 121.888 119.914 -0.457 0.000 2.472 17 V HA 0.391 4.511 4.120 -0.000 0.000 0.290 17 V C -0.429 175.360 176.094 -0.509 0.000 1.037 17 V CA -0.734 61.247 62.300 -0.531 0.000 0.908 17 V CB 1.692 32.997 31.823 -0.863 0.000 0.985 17 V HN 0.580 nan 8.190 nan 0.000 0.454 18 K N 3.755 123.985 120.400 -0.283 0.000 2.521 18 K HA 0.768 5.088 4.320 -0.000 0.000 0.248 18 K C -0.500 176.016 176.600 -0.139 0.000 0.978 18 K CA 0.051 56.155 56.287 -0.304 0.000 0.947 18 K CB 1.775 34.153 32.500 -0.204 0.000 1.165 18 K HN 0.834 nan 8.250 nan 0.000 0.445 19 A N 1.579 124.265 122.820 -0.223 0.000 2.365 19 A HA 0.946 5.266 4.320 -0.000 0.000 0.318 19 A C -0.129 177.390 177.584 -0.108 0.000 1.091 19 A CA -0.260 51.754 52.037 -0.039 0.000 0.763 19 A CB 1.495 20.462 19.000 -0.055 0.000 1.248 19 A HN 0.673 nan 8.150 nan 0.000 0.442 20 G N -0.185 108.698 108.800 0.138 0.000 2.494 20 G HA2 0.564 4.524 3.960 -0.000 0.000 0.308 20 G HA3 0.564 4.524 3.960 -0.000 0.000 0.308 20 G C -1.542 173.396 174.900 0.064 0.000 1.263 20 G CA -0.603 44.563 45.100 0.111 0.000 0.840 20 G HN 0.496 nan 8.290 nan 0.000 0.479 21 F N 1.003 121.165 119.950 0.353 0.000 2.425 21 F HA 0.656 5.183 4.527 -0.000 0.000 0.331 21 F C 0.966 176.894 175.800 0.213 0.000 1.085 21 F CA -0.314 57.816 58.000 0.216 0.000 1.028 21 F CB 2.106 41.182 39.000 0.128 0.000 1.177 21 F HN 0.562 nan 8.300 nan 0.000 0.487 22 A N 1.669 124.653 122.820 0.273 0.000 2.444 22 A HA 0.475 4.795 4.320 -0.000 0.000 0.287 22 A C 0.988 178.656 177.584 0.139 0.000 1.195 22 A CA 0.803 52.908 52.037 0.115 0.000 0.858 22 A CB -1.107 17.971 19.000 0.130 0.000 1.117 22 A HN 1.341 nan 8.150 nan 0.000 0.521 23 G N 2.473 111.337 108.800 0.106 0.000 2.485 23 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.181 23 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.181 23 G C -0.241 174.754 174.900 0.159 0.000 0.999 23 G CA 0.040 45.204 45.100 0.107 0.000 0.721 23 G HN 0.656 nan 8.290 nan 0.000 0.486 24 D N 0.819 121.388 120.400 0.282 0.000 2.387 24 D HA 0.470 5.110 4.640 -0.000 0.000 0.251 24 D C 1.046 177.583 176.300 0.394 0.000 1.141 24 D CA 0.267 54.452 54.000 0.309 0.000 0.987 24 D CB 0.879 41.893 40.800 0.358 0.000 1.116 24 D HN 0.251 nan 8.370 nan 0.000 0.491 25 D N -1.388 119.170 120.400 0.264 0.000 2.360 25 D HA 0.308 4.948 4.640 -0.000 0.000 0.210 25 D C -0.061 176.381 176.300 0.237 0.000 1.047 25 D CA -0.152 53.997 54.000 0.248 0.000 0.854 25 D CB 0.190 41.077 40.800 0.145 0.000 0.936 25 D HN 0.409 nan 8.370 nan 0.000 0.514 26 A N -0.309 122.525 122.820 0.025 0.000 1.877 26 A HA 0.158 4.478 4.320 -0.000 0.000 0.233 26 A C -2.996 174.104 177.584 -0.807 0.000 2.742 26 A CA -1.013 50.901 52.037 -0.206 0.000 2.176 26 A CB -1.738 17.264 19.000 0.005 0.000 0.248 26 A HN 0.084 nan 8.150 nan 0.000 0.980 27 P HA 0.373 nan 4.420 nan 0.000 0.271 27 P C 0.938 177.858 177.300 -0.634 0.000 1.216 27 P CA -0.187 62.040 63.100 -1.455 0.000 0.771 27 P CB 0.933 31.765 31.700 -1.447 0.000 0.864 28 R N 3.658 123.933 120.500 -0.375 0.000 2.115 28 R HA 0.134 4.474 4.340 -0.000 0.000 0.226 28 R C -0.008 176.213 176.300 -0.131 0.000 1.100 28 R CA 1.214 57.233 56.100 -0.135 0.000 0.980 28 R CB -0.164 30.155 30.300 0.033 0.000 0.875 28 R HN 0.495 nan 8.270 nan 0.000 0.445 29 A N 0.028 122.741 122.820 -0.178 0.000 2.408 29 A HA 0.608 4.928 4.320 -0.000 0.000 0.295 29 A C -1.572 175.939 177.584 -0.121 0.000 1.040 29 A CA -0.737 51.278 52.037 -0.037 0.000 0.707 29 A CB 2.068 21.150 19.000 0.137 0.000 1.235 29 A HN 0.015 nan 8.150 nan 0.000 0.418 30 V N 3.214 123.088 119.914 -0.067 0.000 2.443 30 V HA 0.752 4.872 4.120 -0.000 0.000 0.293 30 V C -0.858 175.277 176.094 0.068 0.000 1.021 30 V CA -0.377 61.839 62.300 -0.140 0.000 0.848 30 V CB 0.430 32.130 31.823 -0.205 0.000 0.998 30 V HN 0.958 nan 8.190 nan 0.000 0.424 31 F N 3.744 123.679 119.950 -0.025 0.000 2.619 31 F HA 0.880 5.407 4.527 0.000 0.000 0.308 31 F C -3.230 172.575 175.800 0.008 0.000 1.097 31 F CA -3.079 54.925 58.000 0.007 0.000 0.953 31 F CB 1.514 40.537 39.000 0.038 0.000 1.287 31 F HN 0.229 nan 8.300 nan 0.000 0.446 32 P HA 0.110 nan 4.420 nan 0.000 0.266 32 P C -0.407 176.929 177.300 0.062 0.000 1.195 32 P CA -0.198 62.944 63.100 0.070 0.000 0.768 32 P CB 0.885 32.636 31.700 0.084 0.000 0.838 33 S N 2.910 118.598 115.700 -0.021 0.000 3.729 33 S HA 0.475 4.945 4.470 -0.000 0.000 0.235 33 S C -0.145 174.390 174.600 -0.108 0.000 1.367 33 S CA -0.443 57.731 58.200 -0.043 0.000 0.907 33 S CB -1.176 61.973 63.200 -0.084 0.000 1.471 33 S HN 0.225 nan 8.310 nan 0.000 0.476 34 I N 1.528 122.009 120.570 -0.148 0.000 2.686 34 I HA 0.498 4.667 4.170 -0.000 0.000 0.295 34 I C -0.960 175.039 176.117 -0.197 0.000 1.114 34 I CA -1.292 59.807 61.300 -0.335 0.000 1.038 34 I CB 2.499 40.226 38.000 -0.454 0.000 1.238 34 I HN 0.160 nan 8.210 nan 0.000 0.420 35 V N 3.231 123.023 119.914 -0.204 0.000 2.448 35 V HA 0.761 4.881 4.120 -0.000 0.000 0.295 35 V C 0.299 176.330 176.094 -0.104 0.000 1.025 35 V CA -0.413 61.814 62.300 -0.123 0.000 0.859 35 V CB 1.640 33.406 31.823 -0.096 0.000 0.988 35 V HN 0.928 nan 8.190 nan 0.000 0.431 36 G N 3.889 112.664 108.800 -0.042 0.000 2.448 36 G HA2 0.776 4.736 3.960 -0.000 0.000 0.324 36 G HA3 0.776 4.736 3.960 -0.000 0.000 0.324 36 G C -0.973 173.955 174.900 0.047 0.000 1.203 36 G CA -0.782 44.318 45.100 -0.001 0.000 0.954 36 G HN 0.588 nan 8.290 nan 0.000 0.480 37 R N 1.504 122.024 120.500 0.033 0.000 2.686 37 R HA 0.434 4.774 4.340 -0.000 0.000 0.283 37 R C -2.616 173.710 176.300 0.043 0.000 0.978 37 R CA -1.779 54.342 56.100 0.034 0.000 0.897 37 R CB 3.038 33.335 30.300 -0.006 0.000 1.192 37 R HN 0.367 nan 8.270 nan 0.000 0.457 38 P HA 0.003 nan 4.420 nan 0.000 0.267 38 P C -0.252 177.035 177.300 -0.022 0.000 1.209 38 P CA 0.137 63.272 63.100 0.059 0.000 0.763 38 P CB 0.833 32.582 31.700 0.082 0.000 0.816 39 R N 1.606 122.056 120.500 -0.082 0.000 2.240 39 R HA 0.043 4.383 4.340 -0.000 0.000 0.203 39 R C 0.579 176.577 176.300 -0.503 0.000 1.011 39 R CA 0.755 56.684 56.100 -0.284 0.000 1.007 39 R CB 0.096 30.182 30.300 -0.357 0.000 0.911 39 R HN 0.680 nan 8.270 nan 0.000 0.468 40 H N -1.061 118.023 119.070 0.023 0.000 2.980 40 H HA 0.147 4.702 4.556 -0.000 0.000 0.367 40 H C -1.090 174.252 175.328 0.023 0.000 1.206 40 H CA -0.887 55.172 56.048 0.019 0.000 1.126 40 H CB 1.775 31.547 29.762 0.016 0.000 1.838 40 H HN -0.179 nan 8.280 nan 0.000 0.552 41 Q N 0.910 120.804 119.800 0.156 0.000 2.279 41 Q HA 0.523 4.862 4.340 -0.000 0.000 0.256 41 Q C -0.222 175.825 176.000 0.077 0.000 0.937 41 Q CA -0.011 55.844 55.803 0.088 0.000 0.933 41 Q CB 0.817 29.593 28.738 0.063 0.000 1.189 41 Q HN 0.942 nan 8.270 nan 0.000 0.417 42 G N 1.105 109.945 108.800 0.067 0.000 2.315 42 G HA2 0.449 4.409 3.960 -0.000 0.000 0.294 42 G HA3 0.449 4.409 3.960 -0.000 0.000 0.294 42 G C -1.588 173.349 174.900 0.061 0.000 1.300 42 G CA -0.244 44.889 45.100 0.055 0.000 0.843 42 G HN 1.178 nan 8.290 nan 0.000 0.527 43 V N -2.590 117.355 119.914 0.053 0.000 3.040 43 V HA 0.889 5.009 4.120 -0.000 0.000 0.312 43 V C 0.180 176.309 176.094 0.058 0.000 1.115 43 V CA -1.294 61.041 62.300 0.058 0.000 0.998 43 V CB 1.971 33.818 31.823 0.040 0.000 1.042 43 V HN 0.906 nan 8.190 nan 0.000 0.433 44 M N 1.639 121.281 119.600 0.071 0.000 2.283 44 M HA 0.494 4.974 4.480 -0.000 0.000 0.314 44 M C -0.064 176.260 176.300 0.041 0.000 1.153 44 M CA -0.559 54.774 55.300 0.054 0.000 1.084 44 M CB 1.388 34.029 32.600 0.069 0.000 1.468 44 M HN 0.585 nan 8.290 nan 0.000 0.474 45 V N 1.484 121.415 119.914 0.030 0.000 2.637 45 V HA 0.343 4.463 4.120 -0.000 0.000 0.296 45 V C 1.323 177.432 176.094 0.025 0.000 1.046 45 V CA 1.403 63.717 62.300 0.023 0.000 1.066 45 V CB 0.440 32.273 31.823 0.017 0.000 0.968 45 V HN 1.159 nan 8.190 nan 0.000 0.483 46 G N 4.110 112.923 108.800 0.021 0.000 2.267 46 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.257 46 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.257 46 G C 0.137 175.051 174.900 0.023 0.000 0.998 46 G CA 0.381 45.494 45.100 0.020 0.000 0.620 46 G HN 0.487 nan 8.290 nan 0.000 0.529 47 M N 0.955 120.572 119.600 0.029 0.000 2.508 47 M HA 0.627 5.107 4.480 -0.000 0.000 0.327 47 M C 0.918 177.234 176.300 0.026 0.000 1.160 47 M CA -0.371 54.948 55.300 0.031 0.000 0.980 47 M CB 1.060 33.690 32.600 0.050 0.000 1.693 47 M HN 0.286 nan 8.290 nan 0.000 0.452 48 G N 0.700 109.509 108.800 0.016 0.000 2.580 48 G HA2 0.347 4.307 3.960 -0.000 0.000 0.278 48 G HA3 0.347 4.307 3.960 -0.000 0.000 0.278 48 G C -0.359 174.543 174.900 0.005 0.000 1.212 48 G CA -0.328 44.777 45.100 0.008 0.000 0.939 48 G HN 0.700 nan 8.290 nan 0.000 0.513 49 Q N -0.092 119.708 119.800 -0.000 0.000 2.310 49 Q HA 0.047 4.387 4.340 -0.000 0.000 0.315 49 Q C -0.326 175.646 176.000 -0.046 0.000 1.081 49 Q CA 0.852 56.651 55.803 -0.007 0.000 0.981 49 Q CB 0.456 29.190 28.738 -0.008 0.000 1.184 49 Q HN 0.198 nan 8.270 nan 0.000 0.389 50 K N 4.211 124.569 120.400 -0.069 0.000 2.235 50 K HA 0.161 4.481 4.320 -0.000 0.000 0.266 50 K C -0.397 176.099 176.600 -0.174 0.000 0.980 50 K CA -0.594 55.571 56.287 -0.203 0.000 0.849 50 K CB 1.648 33.865 32.500 -0.472 0.000 1.098 50 K HN 0.657 nan 8.250 nan 0.000 0.445 51 D N 0.672 120.966 120.400 -0.176 0.000 2.123 51 D HA -0.081 4.559 4.640 -0.000 0.000 0.200 51 D C 0.302 176.513 176.300 -0.147 0.000 0.976 51 D CA 1.225 55.148 54.000 -0.129 0.000 0.831 51 D CB 0.398 41.132 40.800 -0.109 0.000 0.974 51 D HN 0.601 nan 8.370 nan 0.000 0.469 52 S N -1.510 114.042 115.700 -0.248 0.000 2.537 52 S HA 0.489 4.959 4.470 -0.000 0.000 0.271 52 S C -1.442 172.937 174.600 -0.368 0.000 1.148 52 S CA -1.018 57.057 58.200 -0.208 0.000 0.868 52 S CB 1.010 64.137 63.200 -0.122 0.000 1.115 52 S HN -0.018 nan 8.310 nan 0.000 0.461 53 Y N 0.624 120.874 120.300 -0.083 0.000 2.335 53 Y HA 0.660 5.210 4.550 -0.000 0.000 0.338 53 Y C -0.070 175.733 175.900 -0.162 0.000 0.977 53 Y CA -0.761 57.272 58.100 -0.112 0.000 1.114 53 Y CB 1.871 40.275 38.460 -0.092 0.000 1.182 53 Y HN 0.644 nan 8.280 nan 0.000 0.463 54 V N 3.262 123.104 119.914 -0.119 0.000 2.581 54 V HA 0.716 4.836 4.120 -0.000 0.000 0.303 54 V C 0.657 176.496 176.094 -0.425 0.000 1.041 54 V CA -0.004 62.129 62.300 -0.278 0.000 0.907 54 V CB 1.110 32.724 31.823 -0.347 0.000 0.994 54 V HN 1.075 nan 8.190 nan 0.000 0.442 55 G N 4.187 112.865 108.800 -0.202 0.000 2.629 55 G HA2 -0.406 3.554 3.960 -0.000 0.000 0.313 55 G HA3 -0.406 3.554 3.960 -0.000 0.000 0.313 55 G C 0.720 175.606 174.900 -0.022 0.000 1.217 55 G CA 1.117 46.214 45.100 -0.005 0.000 0.994 55 G HN 0.806 nan 8.290 nan 0.000 0.549 56 D N 0.515 120.900 120.400 -0.025 0.000 2.269 56 D HA 0.097 4.737 4.640 -0.000 0.000 0.208 56 D C 2.376 178.664 176.300 -0.020 0.000 0.963 56 D CA 1.584 55.597 54.000 0.023 0.000 0.864 56 D CB -0.029 40.806 40.800 0.058 0.000 0.936 56 D HN 0.606 nan 8.370 nan 0.000 0.505 57 E N -0.318 119.858 120.200 -0.041 0.000 2.285 57 E HA -0.035 4.315 4.350 -0.000 0.000 0.194 57 E C 1.981 178.502 176.600 -0.133 0.000 0.997 57 E CA 0.441 56.808 56.400 -0.055 0.000 0.845 57 E CB 0.089 29.829 29.700 0.066 0.000 0.782 57 E HN 0.295 nan 8.360 nan 0.000 0.491 58 A N 1.548 124.329 122.820 -0.065 0.000 1.858 58 A HA -0.283 4.037 4.320 -0.000 0.000 0.216 58 A C 2.201 179.725 177.584 -0.101 0.000 1.190 58 A CA 1.858 53.851 52.037 -0.074 0.000 0.617 58 A CB -0.481 18.478 19.000 -0.068 0.000 0.827 58 A HN 0.169 nan 8.150 nan 0.000 0.443 59 Q N 0.845 120.604 119.800 -0.068 0.000 2.119 59 Q HA -0.123 4.217 4.340 -0.000 0.000 0.201 59 Q C 2.036 178.007 176.000 -0.048 0.000 0.972 59 Q CA 2.641 58.420 55.803 -0.039 0.000 0.847 59 Q CB -0.546 28.192 28.738 0.000 0.000 0.903 59 Q HN 0.678 nan 8.270 nan 0.000 0.433 60 S N -0.895 114.764 115.700 -0.067 0.000 2.453 60 S HA -0.013 4.457 4.470 -0.000 0.000 0.231 60 S C 1.306 175.840 174.600 -0.110 0.000 1.005 60 S CA 0.778 58.937 58.200 -0.068 0.000 0.949 60 S CB -0.036 63.129 63.200 -0.059 0.000 0.774 60 S HN 0.403 nan 8.310 nan 0.000 0.510 61 K N 0.369 120.658 120.400 -0.184 0.000 2.414 61 K HA 0.359 4.679 4.320 -0.000 0.000 0.204 61 K C 1.613 178.120 176.600 -0.154 0.000 1.026 61 K CA -0.393 55.760 56.287 -0.223 0.000 1.108 61 K CB 0.222 32.448 32.500 -0.457 0.000 0.855 61 K HN 0.181 nan 8.250 nan 0.000 0.517 62 R N 0.264 120.705 120.500 -0.098 0.000 2.224 62 R HA -0.253 4.087 4.340 -0.000 0.000 0.255 62 R C 2.165 178.447 176.300 -0.031 0.000 1.130 62 R CA 2.095 58.164 56.100 -0.051 0.000 0.957 62 R CB -0.830 29.462 30.300 -0.014 0.000 0.907 62 R HN 0.404 nan 8.270 nan 0.000 0.446 63 G N 1.279 110.066 108.800 -0.023 0.000 2.470 63 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.220 63 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.220 63 G C 1.311 176.222 174.900 0.019 0.000 1.121 63 G CA 0.870 45.971 45.100 0.003 0.000 0.766 63 G HN 0.544 nan 8.290 nan 0.000 0.553 64 I N -1.956 118.616 120.570 0.003 0.000 3.884 64 I HA 0.526 4.696 4.170 -0.000 0.000 0.330 64 I C -0.413 175.716 176.117 0.020 0.000 1.451 64 I CA -0.355 60.969 61.300 0.040 0.000 1.165 64 I CB -0.042 37.986 38.000 0.047 0.000 1.097 64 I HN -0.129 nan 8.210 nan 0.000 0.404 65 L N 0.540 121.762 121.223 -0.001 0.000 2.327 65 L HA 0.601 4.941 4.340 -0.000 0.000 0.258 65 L C -0.296 176.568 176.870 -0.009 0.000 1.024 65 L CA -0.798 54.041 54.840 -0.001 0.000 0.825 65 L CB 2.385 44.441 42.059 -0.005 0.000 1.386 65 L HN 0.101 nan 8.230 nan 0.000 0.417 66 T N 0.077 114.624 114.554 -0.012 0.000 2.756 66 T HA 0.661 5.011 4.350 -0.000 0.000 0.290 66 T C -0.399 174.295 174.700 -0.011 0.000 0.985 66 T CA -0.610 61.485 62.100 -0.008 0.000 0.955 66 T CB 0.868 69.726 68.868 -0.016 0.000 0.930 66 T HN 0.261 nan 8.240 nan 0.000 0.451 67 L N 2.523 123.742 121.223 -0.006 0.000 2.379 67 L HA 0.602 4.942 4.340 -0.000 0.000 0.269 67 L C 0.397 177.247 176.870 -0.034 0.000 1.084 67 L CA -0.911 53.892 54.840 -0.063 0.000 0.802 67 L CB 1.220 43.206 42.059 -0.120 0.000 1.175 67 L HN 0.528 nan 8.230 nan 0.000 0.448 68 K N 1.612 121.940 120.400 -0.119 0.000 2.426 68 K HA 0.432 4.752 4.320 -0.000 0.000 0.254 68 K C -1.715 174.792 176.600 -0.154 0.000 0.936 68 K CA -0.556 55.704 56.287 -0.046 0.000 0.801 68 K CB 1.775 34.253 32.500 -0.037 0.000 1.139 68 K HN 0.248 nan 8.250 nan 0.000 0.424 69 Y N 3.130 123.402 120.300 -0.048 0.000 2.504 69 Y HA 0.217 4.767 4.550 -0.000 0.000 0.339 69 Y C -1.739 174.105 175.900 -0.092 0.000 0.974 69 Y CA -2.299 55.765 58.100 -0.061 0.000 1.232 69 Y CB 0.944 39.375 38.460 -0.047 0.000 1.108 69 Y HN 0.563 nan 8.280 nan 0.000 0.509 70 P HA -0.030 nan 4.420 nan 0.000 0.226 70 P C -0.129 177.071 177.300 -0.167 0.000 1.153 70 P CA 1.192 64.210 63.100 -0.136 0.000 0.777 70 P CB 0.622 32.186 31.700 -0.225 0.000 0.794 71 I N 0.322 120.831 120.570 -0.101 0.000 2.330 71 I HA 0.216 4.386 4.170 -0.000 0.000 0.289 71 I C 0.596 176.689 176.117 -0.041 0.000 1.001 71 I CA -0.478 60.762 61.300 -0.100 0.000 1.193 71 I CB 1.466 39.411 38.000 -0.092 0.000 1.345 71 I HN -0.089 nan 8.210 nan 0.000 0.461 75 I N 0.085 120.660 120.570 0.008 0.000 2.460 75 I HA 0.674 4.844 4.170 -0.000 0.000 0.298 75 I C 0.033 176.099 176.117 -0.085 0.000 0.989 75 I CA -1.402 59.892 61.300 -0.009 0.000 1.173 75 I CB 1.623 39.643 38.000 0.033 0.000 1.338 75 I HN -0.093 nan 8.210 nan 0.000 0.456 76 I N 5.286 125.758 120.570 -0.164 0.000 2.662 76 I HA 0.035 4.205 4.170 -0.000 0.000 0.285 76 I C 0.894 176.775 176.117 -0.394 0.000 1.161 76 I CA 0.417 61.468 61.300 -0.415 0.000 1.415 76 I CB 0.734 38.275 38.000 -0.764 0.000 1.385 76 I HN 0.903 nan 8.210 nan 0.000 0.552 77 T N 0.525 114.862 114.554 -0.362 0.000 2.986 77 T HA 0.150 4.500 4.350 -0.000 0.000 0.264 77 T C 0.344 174.917 174.700 -0.212 0.000 0.964 77 T CA -0.396 61.583 62.100 -0.201 0.000 0.895 77 T CB -0.105 68.722 68.868 -0.067 0.000 1.163 77 T HN 0.497 nan 8.240 nan 0.000 0.517 78 N N -0.134 118.357 118.700 -0.349 0.000 2.531 78 N HA 0.415 5.155 4.740 -0.000 0.000 0.268 78 N C -0.462 174.868 175.510 -0.301 0.000 1.023 78 N CA -0.731 52.194 53.050 -0.207 0.000 0.896 78 N CB 0.914 39.340 38.487 -0.102 0.000 1.233 78 N HN 0.167 nan 8.380 nan 0.000 0.512 79 W N 1.244 122.539 121.300 -0.010 0.000 2.518 79 W HA 0.055 4.715 4.660 -0.000 0.000 0.273 79 W C 1.099 177.616 176.519 -0.004 0.000 1.247 79 W CA 0.165 57.508 57.345 -0.003 0.000 1.288 79 W CB 0.374 29.861 29.460 0.046 0.000 1.107 79 W HN 0.534 nan 8.180 nan 0.000 0.586 80 D N -0.350 120.157 120.400 0.178 0.000 2.289 80 D HA -0.090 4.550 4.640 -0.000 0.000 0.207 80 D C 0.936 177.260 176.300 0.041 0.000 0.966 80 D CA 1.119 55.187 54.000 0.113 0.000 0.868 80 D CB -0.271 40.583 40.800 0.090 0.000 0.943 80 D HN 0.186 nan 8.370 nan 0.000 0.514 81 D N -0.327 120.062 120.400 -0.018 0.000 2.271 81 D HA 0.007 4.647 4.640 -0.000 0.000 0.206 81 D C 1.873 178.101 176.300 -0.120 0.000 0.967 81 D CA 0.282 54.244 54.000 -0.064 0.000 0.867 81 D CB 0.092 40.839 40.800 -0.088 0.000 0.960 81 D HN -0.023 nan 8.370 nan 0.000 0.509 82 M N 0.441 119.913 119.600 -0.212 0.000 2.288 82 M HA -0.019 4.460 4.480 -0.000 0.000 0.266 82 M C 1.542 177.629 176.300 -0.356 0.000 1.072 82 M CA 1.151 56.174 55.300 -0.463 0.000 1.132 82 M CB -0.275 31.879 32.600 -0.744 0.000 1.386 82 M HN 0.062 nan 8.290 nan 0.000 0.432 83 E N -0.144 120.082 120.200 0.043 0.000 2.051 83 E HA -0.217 4.133 4.350 -0.000 0.000 0.192 83 E C 1.993 178.845 176.600 0.420 0.000 0.991 83 E CA 1.201 57.850 56.400 0.415 0.000 0.799 83 E CB 0.007 29.895 29.700 0.314 0.000 0.748 83 E HN 0.458 nan 8.360 nan 0.000 0.449 84 K N 0.556 121.071 120.400 0.191 0.000 2.032 84 K HA -0.158 4.162 4.320 -0.000 0.000 0.209 84 K C 2.174 178.913 176.600 0.233 0.000 1.048 84 K CA 1.178 57.567 56.287 0.170 0.000 0.927 84 K CB -0.190 32.332 32.500 0.038 0.000 0.712 84 K HN 0.134 nan 8.250 nan 0.000 0.441 85 I N -0.293 120.335 120.570 0.096 0.000 2.264 85 I HA -0.298 3.872 4.170 -0.000 0.000 0.248 85 I C 2.074 178.322 176.117 0.218 0.000 1.111 85 I CA 1.082 62.442 61.300 0.100 0.000 1.382 85 I CB -0.232 37.709 38.000 -0.097 0.000 1.060 85 I HN 0.357 nan 8.210 nan 0.000 0.418 86 W N 0.247 121.649 121.300 0.170 0.000 2.408 86 W HA -0.143 4.517 4.660 -0.000 0.000 0.311 86 W C 2.670 179.161 176.519 -0.047 0.000 1.190 86 W CA 1.045 58.322 57.345 -0.115 0.000 1.321 86 W CB -1.540 27.890 29.460 -0.051 0.000 1.143 86 W HN 0.281 nan 8.180 nan 0.000 0.501 87 H N -0.207 119.293 119.070 0.716 0.000 2.289 87 H HA -0.288 4.268 4.556 -0.000 0.000 0.294 87 H C 2.172 177.832 175.328 0.553 0.000 1.095 87 H CA 2.666 59.225 56.048 0.851 0.000 1.256 87 H CB -0.633 29.548 29.762 0.698 0.000 1.359 87 H HN 0.213 nan 8.280 nan 0.000 0.487 88 H N -0.035 119.310 119.070 0.459 0.000 2.387 88 H HA -0.074 4.482 4.556 -0.000 0.000 0.299 88 H C 2.074 177.434 175.328 0.053 0.000 1.090 88 H CA 2.300 58.481 56.048 0.222 0.000 1.332 88 H CB -0.156 29.652 29.762 0.077 0.000 1.386 88 H HN 0.263 nan 8.280 nan 0.000 0.516 89 T N 0.284 114.818 114.554 -0.034 0.000 2.674 89 T HA -0.114 4.236 4.350 -0.000 0.000 0.265 89 T C 1.519 176.041 174.700 -0.297 0.000 1.039 89 T CA 1.546 63.541 62.100 -0.175 0.000 1.150 89 T CB -0.454 68.351 68.868 -0.105 0.000 0.864 89 T HN 0.179 nan 8.240 nan 0.000 0.427 90 F N 0.494 120.340 119.950 -0.174 0.000 2.010 90 F HA -0.035 4.492 4.527 -0.000 0.000 0.296 90 F C 2.252 177.826 175.800 -0.375 0.000 1.146 90 F CA 1.131 58.900 58.000 -0.386 0.000 1.181 90 F CB -1.173 37.462 39.000 -0.608 0.000 0.965 90 F HN 0.192 nan 8.300 nan 0.000 0.480 91 Y N -0.742 119.543 120.300 -0.026 0.000 2.365 91 Y HA -0.033 4.517 4.550 -0.000 0.000 0.293 91 Y C 2.213 178.064 175.900 -0.082 0.000 1.119 91 Y CA 0.946 59.003 58.100 -0.071 0.000 1.203 91 Y CB -0.414 37.956 38.460 -0.150 0.000 1.026 91 Y HN 0.058 nan 8.280 nan 0.000 0.549 92 N N -0.651 118.042 118.700 -0.011 0.000 2.482 92 N HA -0.058 4.682 4.740 -0.000 0.000 0.179 92 N C 1.539 176.911 175.510 -0.231 0.000 1.039 92 N CA 0.684 53.671 53.050 -0.105 0.000 0.884 92 N CB 0.123 38.558 38.487 -0.087 0.000 1.113 92 N HN 0.223 nan 8.380 nan 0.000 0.440 93 E N 1.177 121.129 120.200 -0.413 0.000 2.042 93 E HA 0.161 4.511 4.350 -0.000 0.000 0.189 93 E C 1.981 178.491 176.600 -0.150 0.000 0.974 93 E CA 0.699 56.900 56.400 -0.332 0.000 0.806 93 E CB -0.070 29.368 29.700 -0.436 0.000 0.769 93 E HN 0.178 nan 8.360 nan 0.000 0.451 94 L N -0.547 120.586 121.223 -0.151 0.000 2.249 94 L HA 0.214 4.554 4.340 -0.000 0.000 0.207 94 L C 0.525 177.389 176.870 -0.011 0.000 1.090 94 L CA 0.380 55.161 54.840 -0.097 0.000 0.802 94 L CB -0.029 41.879 42.059 -0.251 0.000 0.947 94 L HN 0.081 nan 8.230 nan 0.000 0.453 95 R N -0.239 120.236 120.500 -0.041 0.000 3.532 95 R HA -0.121 4.219 4.340 -0.000 0.000 0.284 95 R C -0.486 175.812 176.300 -0.003 0.000 1.140 95 R CA 0.494 56.598 56.100 0.007 0.000 0.768 95 R CB -2.196 28.127 30.300 0.039 0.000 1.252 95 R HN 0.345 nan 8.270 nan 0.000 0.454 96 V N -3.471 116.383 119.914 -0.099 0.000 3.096 96 V HA 0.949 5.069 4.120 -0.000 0.000 0.319 96 V C 0.402 176.347 176.094 -0.249 0.000 1.103 96 V CA -0.544 61.691 62.300 -0.108 0.000 1.016 96 V CB 2.097 33.772 31.823 -0.247 0.000 1.090 96 V HN 0.178 nan 8.190 nan 0.000 0.449 97 A N 1.987 124.754 122.820 -0.087 0.000 2.274 97 A HA 0.770 5.090 4.320 -0.000 0.000 0.309 97 A C -1.680 175.819 177.584 -0.141 0.000 1.226 97 A CA -1.648 50.296 52.037 -0.155 0.000 0.853 97 A CB 0.842 19.840 19.000 -0.003 0.000 1.146 97 A HN 0.764 nan 8.150 nan 0.000 0.518 98 P HA -0.182 nan 4.420 nan 0.000 0.216 98 P C 1.263 178.427 177.300 -0.226 0.000 1.153 98 P CA 1.397 64.184 63.100 -0.521 0.000 0.848 98 P CB 0.154 31.404 31.700 -0.750 0.000 0.787 99 E N 0.473 120.600 120.200 -0.121 0.000 2.401 99 E HA -0.219 4.131 4.350 -0.000 0.000 0.199 99 E C 1.545 178.087 176.600 -0.096 0.000 1.023 99 E CA 1.133 57.491 56.400 -0.069 0.000 0.859 99 E CB -0.840 28.846 29.700 -0.023 0.000 0.780 99 E HN 0.389 nan 8.360 nan 0.000 0.523 100 E N -0.017 120.111 120.200 -0.119 0.000 2.447 100 E HA 0.010 4.360 4.350 -0.000 0.000 0.195 100 E C -0.208 176.075 176.600 -0.529 0.000 1.028 100 E CA 0.094 56.328 56.400 -0.277 0.000 0.876 100 E CB 0.331 29.866 29.700 -0.275 0.000 0.885 100 E HN 0.325 nan 8.360 nan 0.000 0.500 101 H N 0.226 119.214 119.070 -0.136 0.000 2.689 101 H HA 0.291 4.847 4.556 -0.000 0.000 0.346 101 H C -2.565 172.658 175.328 -0.174 0.000 1.037 101 H CA -2.299 53.670 56.048 -0.131 0.000 1.234 101 H CB 1.666 31.375 29.762 -0.088 0.000 1.572 101 H HN -0.035 nan 8.280 nan 0.000 0.524 102 P HA 0.028 nan 4.420 nan 0.000 0.266 102 P C -0.386 176.910 177.300 -0.007 0.000 1.195 102 P CA 0.286 63.202 63.100 -0.307 0.000 0.768 102 P CB 0.650 31.777 31.700 -0.956 0.000 0.838 103 T N 3.600 118.286 114.554 0.220 0.000 2.881 103 T HA 0.388 4.738 4.350 -0.000 0.000 0.291 103 T C -0.708 174.205 174.700 0.356 0.000 0.990 103 T CA -0.398 61.851 62.100 0.248 0.000 0.976 103 T CB 0.515 69.418 68.868 0.059 0.000 0.970 103 T HN 0.145 nan 8.240 nan 0.000 0.438 104 L N 5.249 126.625 121.223 0.256 0.000 2.257 104 L HA 0.623 4.963 4.340 -0.000 0.000 0.290 104 L C -1.133 175.732 176.870 -0.008 0.000 1.044 104 L CA -0.273 54.605 54.840 0.064 0.000 0.810 104 L CB 0.194 42.199 42.059 -0.090 0.000 1.193 104 L HN 0.579 nan 8.230 nan 0.000 0.425 105 L N 3.921 125.139 121.223 -0.008 0.000 2.334 105 L HA 0.669 5.009 4.340 -0.000 0.000 0.272 105 L C 0.507 177.381 176.870 0.006 0.000 1.020 105 L CA -0.630 54.196 54.840 -0.022 0.000 0.812 105 L CB 2.031 44.056 42.059 -0.057 0.000 1.264 105 L HN 0.699 nan 8.230 nan 0.000 0.439 106 T N -1.617 112.950 114.554 0.023 0.000 2.948 106 T HA 0.630 4.980 4.350 -0.000 0.000 0.285 106 T C -0.647 174.081 174.700 0.046 0.000 1.019 106 T CA -0.674 61.438 62.100 0.019 0.000 1.013 106 T CB 2.321 71.191 68.868 0.004 0.000 1.117 106 T HN 0.705 nan 8.240 nan 0.000 0.533 107 E N -0.470 119.742 120.200 0.021 0.000 2.375 107 E HA 0.520 4.870 4.350 -0.000 0.000 0.280 107 E C -1.014 175.577 176.600 -0.016 0.000 0.972 107 E CA -1.080 55.336 56.400 0.027 0.000 0.782 107 E CB 2.152 31.870 29.700 0.030 0.000 1.229 107 E HN 1.064 nan 8.360 nan 0.000 0.439 108 A N 3.677 126.489 122.820 -0.014 0.000 2.425 108 A HA 0.424 4.744 4.320 -0.000 0.000 0.242 108 A C -2.359 175.141 177.584 -0.140 0.000 1.077 108 A CA -0.866 51.127 52.037 -0.073 0.000 0.781 108 A CB -0.183 18.810 19.000 -0.013 0.000 1.020 108 A HN 0.311 nan 8.150 nan 0.000 0.494 109 P HA 0.395 nan 4.420 nan 0.000 0.276 109 P C -0.462 176.734 177.300 -0.172 0.000 1.235 109 P CA -0.006 62.895 63.100 -0.331 0.000 0.772 109 P CB 0.299 31.622 31.700 -0.629 0.000 0.871 110 L N -0.343 120.845 121.223 -0.059 0.000 3.550 110 L HA -0.246 4.094 4.340 -0.000 0.000 0.523 110 L C 0.088 176.978 176.870 0.035 0.000 1.312 110 L CA -0.086 54.761 54.840 0.012 0.000 0.864 110 L CB -2.070 40.017 42.059 0.048 0.000 1.592 110 L HN 0.450 nan 8.230 nan 0.000 0.859 111 N N 1.964 120.685 118.700 0.035 0.000 2.420 111 N HA 0.359 5.099 4.740 -0.000 0.000 0.262 111 N C -2.144 173.422 175.510 0.094 0.000 1.144 111 N CA -1.259 51.834 53.050 0.072 0.000 0.952 111 N CB 0.811 39.346 38.487 0.080 0.000 1.081 111 N HN 0.038 nan 8.380 nan 0.000 0.480 112 P HA -0.059 nan 4.420 nan 0.000 0.261 112 P C 0.434 177.817 177.300 0.138 0.000 1.173 112 P CA 0.189 63.352 63.100 0.105 0.000 0.760 112 P CB 0.516 32.285 31.700 0.115 0.000 0.783 113 K N 2.918 123.387 120.400 0.115 0.000 2.127 113 K HA -0.262 4.058 4.320 -0.000 0.000 0.208 113 K C 1.881 178.639 176.600 0.263 0.000 1.047 113 K CA 1.972 58.376 56.287 0.195 0.000 0.927 113 K CB -0.503 31.978 32.500 -0.033 0.000 0.716 113 K HN 0.514 nan 8.250 nan 0.000 0.450 114 A N 1.975 124.896 122.820 0.168 0.000 1.917 114 A HA -0.256 4.064 4.320 -0.000 0.000 0.219 114 A C 1.785 179.450 177.584 0.135 0.000 1.182 114 A CA 2.098 54.215 52.037 0.134 0.000 0.633 114 A CB -0.591 18.468 19.000 0.099 0.000 0.819 114 A HN 0.312 nan 8.150 nan 0.000 0.448 115 N N -0.626 118.208 118.700 0.223 0.000 2.106 115 N HA -0.146 4.594 4.740 -0.000 0.000 0.188 115 N C 1.732 177.433 175.510 0.318 0.000 1.029 115 N CA 1.507 54.779 53.050 0.371 0.000 0.848 115 N CB -0.450 38.303 38.487 0.443 0.000 1.007 115 N HN 0.594 nan 8.380 nan 0.000 0.423 116 R N 1.127 121.769 120.500 0.237 0.000 2.185 116 R HA -0.141 4.199 4.340 -0.000 0.000 0.247 116 R C 1.357 177.711 176.300 0.089 0.000 1.159 116 R CA 1.456 57.653 56.100 0.162 0.000 0.988 116 R CB 0.025 30.408 30.300 0.137 0.000 0.871 116 R HN 0.434 nan 8.270 nan 0.000 0.458 117 E N -0.512 119.730 120.200 0.071 0.000 2.122 117 E HA -0.086 4.264 4.350 -0.000 0.000 0.190 117 E C 1.814 178.431 176.600 0.029 0.000 0.977 117 E CA 0.378 56.798 56.400 0.033 0.000 0.820 117 E CB 0.092 29.813 29.700 0.036 0.000 0.770 117 E HN 0.102 nan 8.360 nan 0.000 0.462 118 K N 0.995 121.345 120.400 -0.084 0.000 2.009 118 K HA -0.119 4.201 4.320 -0.000 0.000 0.210 118 K C 2.152 178.778 176.600 0.045 0.000 1.049 118 K CA 1.407 57.529 56.287 -0.275 0.000 0.929 118 K CB -0.327 31.448 32.500 -1.208 0.000 0.714 118 K HN 0.183 nan 8.250 nan 0.000 0.440 119 M N 0.256 120.034 119.600 0.297 0.000 2.108 119 M HA -0.205 4.275 4.480 -0.000 0.000 0.257 119 M C 2.112 178.471 176.300 0.098 0.000 1.071 119 M CA 2.178 57.711 55.300 0.389 0.000 1.093 119 M CB -0.970 31.836 32.600 0.344 0.000 1.345 119 M HN 0.071 nan 8.290 nan 0.000 0.403 120 T N 0.489 115.079 114.554 0.059 0.000 2.737 120 T HA -0.186 4.164 4.350 -0.000 0.000 0.265 120 T C 1.787 176.452 174.700 -0.057 0.000 1.038 120 T CA 1.709 63.800 62.100 -0.015 0.000 1.144 120 T CB -0.439 68.511 68.868 0.138 0.000 0.866 120 T HN 0.618 nan 8.240 nan 0.000 0.434 121 Q N 1.044 120.885 119.800 0.067 0.000 2.084 121 Q HA -0.027 4.313 4.340 -0.000 0.000 0.202 121 Q C 2.222 178.239 176.000 0.028 0.000 0.978 121 Q CA 1.486 57.329 55.803 0.068 0.000 0.844 121 Q CB -0.761 28.113 28.738 0.227 0.000 0.898 121 Q HN 0.456 nan 8.270 nan 0.000 0.426 122 I N 0.007 120.635 120.570 0.096 0.000 2.226 122 I HA -0.238 3.932 4.170 -0.000 0.000 0.245 122 I C 2.417 178.629 176.117 0.157 0.000 1.100 122 I CA 0.968 62.373 61.300 0.174 0.000 1.374 122 I CB -0.339 37.911 38.000 0.416 0.000 1.057 122 I HN 0.340 nan 8.210 nan 0.000 0.413 123 M N -0.058 119.567 119.600 0.043 0.000 2.086 123 M HA -0.167 4.313 4.480 -0.000 0.000 0.261 123 M C 2.363 178.589 176.300 -0.124 0.000 1.067 123 M CA 1.977 57.244 55.300 -0.054 0.000 1.116 123 M CB -1.077 31.286 32.600 -0.395 0.000 1.348 123 M HN 0.122 nan 8.290 nan 0.000 0.407 124 F N 0.395 120.241 119.950 -0.173 0.000 2.259 124 F HA -0.092 4.435 4.527 -0.000 0.000 0.298 124 F C 2.385 178.101 175.800 -0.140 0.000 1.088 124 F CA 1.028 58.880 58.000 -0.247 0.000 1.358 124 F CB -0.461 38.156 39.000 -0.638 0.000 1.040 124 F HN 0.294 nan 8.300 nan 0.000 0.505 125 E N -1.024 119.215 120.200 0.065 0.000 2.094 125 E HA -0.041 4.309 4.350 -0.000 0.000 0.193 125 E C 2.096 178.698 176.600 0.004 0.000 0.950 125 E CA 1.173 57.606 56.400 0.056 0.000 0.842 125 E CB -0.095 29.647 29.700 0.070 0.000 0.816 125 E HN 0.170 nan 8.360 nan 0.000 0.465 126 T N 0.600 115.119 114.554 -0.058 0.000 2.812 126 T HA -0.060 4.290 4.350 -0.000 0.000 0.264 126 T C 1.287 175.795 174.700 -0.319 0.000 1.042 126 T CA 1.007 62.963 62.100 -0.240 0.000 1.140 126 T CB -0.170 68.439 68.868 -0.433 0.000 0.870 126 T HN 0.026 nan 8.240 nan 0.000 0.445 127 F N 1.111 121.085 119.950 0.040 0.000 2.749 127 F HA 0.356 4.883 4.527 -0.000 0.000 0.300 127 F C 1.014 176.754 175.800 -0.100 0.000 1.103 127 F CA -0.924 57.038 58.000 -0.063 0.000 1.342 127 F CB -0.925 37.932 39.000 -0.239 0.000 1.098 127 F HN 0.111 nan 8.300 nan 0.000 0.586 128 N N 0.222 118.978 118.700 0.093 0.000 2.708 128 N HA -0.176 4.564 4.740 -0.000 0.000 0.249 128 N C -0.048 175.499 175.510 0.062 0.000 1.097 128 N CA 0.166 53.267 53.050 0.084 0.000 0.710 128 N CB -1.323 37.201 38.487 0.061 0.000 1.032 128 N HN 0.176 nan 8.380 nan 0.000 0.551 129 V N -1.730 118.186 119.914 0.003 0.000 2.928 129 V HA 0.067 4.187 4.120 -0.000 0.000 0.307 129 V C -0.598 175.553 176.094 0.095 0.000 1.105 129 V CA -0.481 61.781 62.300 -0.064 0.000 1.223 129 V CB 0.799 32.486 31.823 -0.226 0.000 0.930 129 V HN 0.001 nan 8.190 nan 0.000 0.499 130 P HA 0.226 nan 4.420 nan 0.000 0.221 130 P C 0.304 177.705 177.300 0.168 0.000 1.155 130 P CA 1.527 64.674 63.100 0.079 0.000 0.812 130 P CB 0.388 32.061 31.700 -0.046 0.000 0.801 131 A N -0.455 122.413 122.820 0.079 0.000 2.574 131 A HA 0.775 5.095 4.320 -0.000 0.000 0.297 131 A C -0.705 176.990 177.584 0.185 0.000 1.062 131 A CA -0.538 51.587 52.037 0.147 0.000 0.686 131 A CB 1.301 20.202 19.000 -0.164 0.000 1.285 131 A HN 0.133 nan 8.150 nan 0.000 0.403 132 M N 0.641 120.496 119.600 0.424 0.000 2.683 132 M HA 0.911 5.391 4.480 -0.000 0.000 0.274 132 M C -1.467 175.101 176.300 0.446 0.000 1.272 132 M CA -0.568 54.951 55.300 0.365 0.000 0.833 132 M CB 1.707 34.170 32.600 -0.228 0.000 1.708 132 M HN 1.181 nan 8.290 nan 0.000 0.463 133 Y N -0.000 120.328 120.300 0.047 0.000 2.565 133 Y HA 0.713 5.263 4.550 -0.000 0.000 0.330 133 Y C -2.294 173.559 175.900 -0.079 0.000 1.150 133 Y CA -0.898 57.159 58.100 -0.072 0.000 1.055 133 Y CB 1.858 40.156 38.460 -0.272 0.000 1.337 133 Y HN 0.758 nan 8.280 nan 0.000 0.457 134 V N 4.251 123.928 119.914 -0.395 0.000 2.495 134 V HA 0.940 5.060 4.120 -0.000 0.000 0.298 134 V C -0.474 175.509 176.094 -0.184 0.000 1.031 134 V CA -0.250 61.938 62.300 -0.187 0.000 0.871 134 V CB 1.129 32.863 31.823 -0.149 0.000 0.988 134 V HN 0.898 nan 8.190 nan 0.000 0.432 135 A N 4.603 127.458 122.820 0.059 0.000 2.401 135 A HA 0.932 5.252 4.320 -0.000 0.000 0.310 135 A C -0.929 176.665 177.584 0.016 0.000 1.075 135 A CA -0.683 51.426 52.037 0.120 0.000 0.746 135 A CB 1.165 20.278 19.000 0.188 0.000 1.277 135 A HN 0.712 nan 8.150 nan 0.000 0.425 136 I N 1.596 122.162 120.570 -0.007 0.000 2.441 136 I HA 0.141 4.311 4.170 -0.000 0.000 0.287 136 I C 1.479 177.542 176.117 -0.090 0.000 1.049 136 I CA 0.214 61.483 61.300 -0.051 0.000 1.381 136 I CB 0.686 38.651 38.000 -0.058 0.000 1.409 136 I HN 0.875 nan 8.210 nan 0.000 0.523 137 Q N 4.527 124.276 119.800 -0.085 0.000 2.077 137 Q HA -0.279 4.061 4.340 -0.000 0.000 0.206 137 Q C 2.214 178.144 176.000 -0.117 0.000 0.989 137 Q CA 2.390 58.143 55.803 -0.084 0.000 0.853 137 Q CB -0.228 28.476 28.738 -0.057 0.000 0.907 137 Q HN 0.916 nan 8.270 nan 0.000 0.418 138 A N 0.046 122.786 122.820 -0.132 0.000 1.933 138 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 138 A C 2.306 179.756 177.584 -0.225 0.000 1.175 138 A CA 1.460 53.412 52.037 -0.141 0.000 0.628 138 A CB -0.659 18.266 19.000 -0.125 0.000 0.814 138 A HN 0.242 nan 8.150 nan 0.000 0.444 139 V N -0.084 119.664 119.914 -0.276 0.000 2.490 139 V HA -0.222 3.898 4.120 -0.000 0.000 0.250 139 V C 2.454 177.992 176.094 -0.925 0.000 1.061 139 V CA 1.789 63.790 62.300 -0.497 0.000 1.064 139 V CB -0.679 30.948 31.823 -0.328 0.000 0.670 139 V HN 0.551 nan 8.190 nan 0.000 0.461 140 L N 0.502 121.419 121.223 -0.510 0.000 2.131 140 L HA -0.067 4.273 4.340 -0.000 0.000 0.206 140 L C 2.660 179.398 176.870 -0.221 0.000 1.087 140 L CA 1.479 56.111 54.840 -0.347 0.000 0.767 140 L CB -0.576 41.391 42.059 -0.154 0.000 0.917 140 L HN 0.510 nan 8.230 nan 0.000 0.441 141 S N -0.230 115.366 115.700 -0.173 0.000 2.447 141 S HA -0.135 4.335 4.470 -0.000 0.000 0.233 141 S C 1.913 176.460 174.600 -0.090 0.000 1.006 141 S CA 0.500 58.651 58.200 -0.082 0.000 0.957 141 S CB -0.395 62.774 63.200 -0.051 0.000 0.773 141 S HN 0.323 nan 8.310 nan 0.000 0.507 142 L N 0.342 121.449 121.223 -0.193 0.000 2.131 142 L HA 0.068 4.408 4.340 -0.000 0.000 0.206 142 L C 1.928 178.782 176.870 -0.027 0.000 1.087 142 L CA 1.527 56.279 54.840 -0.146 0.000 0.767 142 L CB -0.809 41.110 42.059 -0.233 0.000 0.917 142 L HN 0.402 nan 8.230 nan 0.000 0.441 143 Y N -0.130 120.139 120.300 -0.051 0.000 2.263 143 Y HA -0.154 4.396 4.550 -0.000 0.000 0.292 143 Y C 2.698 178.566 175.900 -0.053 0.000 1.130 143 Y CA 0.491 58.551 58.100 -0.067 0.000 1.179 143 Y CB -0.294 38.099 38.460 -0.111 0.000 0.998 143 Y HN 0.298 nan 8.280 nan 0.000 0.532 144 A N 0.348 123.230 122.820 0.102 0.000 1.986 144 A HA -0.269 4.051 4.320 -0.000 0.000 0.220 144 A C 2.324 179.941 177.584 0.054 0.000 1.171 144 A CA 2.200 54.273 52.037 0.060 0.000 0.640 144 A CB -0.927 18.100 19.000 0.045 0.000 0.811 144 A HN 0.522 nan 8.150 nan 0.000 0.451 145 S N -2.190 113.541 115.700 0.051 0.000 2.470 145 S HA 0.365 4.835 4.470 -0.000 0.000 0.225 145 S C 1.341 175.970 174.600 0.048 0.000 1.006 145 S CA 1.111 59.337 58.200 0.044 0.000 0.934 145 S CB -0.270 62.950 63.200 0.035 0.000 0.778 145 S HN 2.025 nan 8.310 nan 0.000 0.517 146 G N 1.743 110.580 108.800 0.062 0.000 2.215 146 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.198 146 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.198 146 G C -0.107 174.827 174.900 0.056 0.000 1.047 146 G CA -0.256 44.874 45.100 0.050 0.000 0.747 146 G HN 0.573 nan 8.290 nan 0.000 0.495 147 R N -1.100 119.452 120.500 0.087 0.000 2.950 147 R HA 0.877 5.217 4.340 -0.000 0.000 0.253 147 R C 0.757 177.144 176.300 0.146 0.000 1.168 147 R CA -0.094 56.060 56.100 0.090 0.000 1.014 147 R CB 0.416 30.762 30.300 0.077 0.000 1.228 147 R HN 0.580 nan 8.270 nan 0.000 0.487 148 T N -3.841 110.789 114.554 0.126 0.000 3.192 148 T HA 0.239 4.589 4.350 -0.000 0.000 0.295 148 T C -0.266 174.515 174.700 0.136 0.000 0.947 148 T CA -0.253 61.945 62.100 0.163 0.000 0.916 148 T CB 0.311 69.219 68.868 0.066 0.000 1.169 148 T HN 0.460 nan 8.240 nan 0.000 0.540 149 T N 0.716 115.347 114.554 0.128 0.000 2.952 149 T HA 0.779 5.129 4.350 -0.000 0.000 0.305 149 T C -0.181 174.577 174.700 0.096 0.000 1.064 149 T CA -0.390 61.804 62.100 0.156 0.000 1.008 149 T CB 1.814 70.814 68.868 0.220 0.000 1.078 149 T HN 0.800 nan 8.240 nan 0.000 0.459 150 G N 1.091 109.933 108.800 0.070 0.000 2.336 150 G HA2 0.418 4.378 3.960 -0.000 0.000 0.300 150 G HA3 0.418 4.378 3.960 -0.000 0.000 0.300 150 G C -2.272 172.622 174.900 -0.011 0.000 1.375 150 G CA -0.892 44.222 45.100 0.023 0.000 0.885 150 G HN 0.822 nan 8.290 nan 0.000 0.599 151 I N 0.373 120.924 120.570 -0.032 0.000 2.377 151 I HA 0.716 4.886 4.170 -0.000 0.000 0.293 151 I C -0.377 175.718 176.117 -0.036 0.000 0.987 151 I CA -0.784 60.486 61.300 -0.050 0.000 1.185 151 I CB 1.734 39.683 38.000 -0.084 0.000 1.341 151 I HN 0.419 nan 8.210 nan 0.000 0.455 152 V N 7.985 127.876 119.914 -0.040 0.000 2.555 152 V HA 0.414 4.534 4.120 -0.000 0.000 0.302 152 V C -0.673 175.409 176.094 -0.020 0.000 1.038 152 V CA -0.753 61.528 62.300 -0.032 0.000 0.887 152 V CB 1.694 33.486 31.823 -0.052 0.000 0.991 152 V HN 0.594 nan 8.190 nan 0.000 0.434 153 L N 4.352 125.570 121.223 -0.008 0.000 2.283 153 L HA 0.528 4.868 4.340 -0.000 0.000 0.281 153 L C -0.157 176.718 176.870 0.008 0.000 1.033 153 L CA 0.178 55.018 54.840 -0.001 0.000 0.848 153 L CB 0.879 42.935 42.059 -0.005 0.000 1.226 153 L HN 0.648 nan 8.230 nan 0.000 0.429 154 D N 2.735 123.152 120.400 0.029 0.000 2.343 154 D HA 0.167 4.807 4.640 -0.000 0.000 0.255 154 D C -0.986 175.337 176.300 0.038 0.000 1.187 154 D CA 0.334 54.358 54.000 0.040 0.000 0.875 154 D CB 1.236 42.078 40.800 0.070 0.000 1.136 154 D HN 0.491 nan 8.370 nan 0.000 0.469 155 S N 2.627 118.339 115.700 0.021 0.000 2.721 155 S HA 0.585 5.055 4.470 -0.000 0.000 0.264 155 S C 0.139 174.745 174.600 0.010 0.000 1.161 155 S CA -0.536 57.670 58.200 0.011 0.000 1.113 155 S CB 0.583 63.786 63.200 0.004 0.000 1.079 155 S HN 0.543 nan 8.310 nan 0.000 0.479 156 G N 2.600 111.409 108.800 0.015 0.000 3.227 156 G HA2 0.232 4.192 3.960 -0.000 0.000 0.171 156 G HA3 0.232 4.192 3.960 -0.000 0.000 0.171 156 G C 0.333 175.234 174.900 0.001 0.000 1.463 156 G CA 0.180 45.285 45.100 0.009 0.000 1.016 156 G HN 0.616 nan 8.290 nan 0.000 0.594 157 D N -1.784 118.617 120.400 0.001 0.000 2.262 157 D HA 0.162 4.802 4.640 -0.000 0.000 0.212 157 D C 2.055 178.343 176.300 -0.020 0.000 0.964 157 D CA 1.362 55.358 54.000 -0.007 0.000 0.875 157 D CB 0.126 40.925 40.800 -0.001 0.000 0.996 157 D HN 0.386 nan 8.370 nan 0.000 0.497 158 G N -0.503 108.285 108.800 -0.020 0.000 2.727 158 G HA2 0.286 4.246 3.960 -0.000 0.000 0.207 158 G HA3 0.286 4.246 3.960 -0.000 0.000 0.207 158 G C -0.242 174.633 174.900 -0.041 0.000 1.060 158 G CA 0.061 45.139 45.100 -0.036 0.000 0.814 158 G HN 0.202 nan 8.290 nan 0.000 0.576 159 V N 0.534 120.431 119.914 -0.028 0.000 2.962 159 V HA 0.788 4.908 4.120 -0.000 0.000 0.313 159 V C -1.221 174.838 176.094 -0.059 0.000 1.099 159 V CA -0.338 61.926 62.300 -0.061 0.000 0.971 159 V CB 2.509 34.316 31.823 -0.028 0.000 1.028 159 V HN 0.042 nan 8.190 nan 0.000 0.430 160 T N 4.485 118.949 114.554 -0.149 0.000 2.848 160 T HA 0.613 4.963 4.350 -0.000 0.000 0.285 160 T C -1.203 173.363 174.700 -0.224 0.000 0.995 160 T CA -0.336 61.694 62.100 -0.117 0.000 0.970 160 T CB 0.683 69.485 68.868 -0.110 0.000 0.976 160 T HN 0.714 nan 8.240 nan 0.000 0.441 161 H N 2.424 121.465 119.070 -0.049 0.000 2.572 161 H HA 0.411 4.967 4.556 -0.000 0.000 0.359 161 H C -0.496 174.798 175.328 -0.057 0.000 1.134 161 H CA -0.811 55.207 56.048 -0.050 0.000 1.187 161 H CB 1.832 31.568 29.762 -0.043 0.000 1.597 161 H HN 0.421 nan 8.280 nan 0.000 0.524 162 N N 2.138 120.879 118.700 0.069 0.000 2.476 162 N HA 0.199 4.939 4.740 -0.000 0.000 0.257 162 N C -0.970 174.546 175.510 0.009 0.000 0.970 162 N CA -0.273 52.785 53.050 0.013 0.000 0.938 162 N CB 2.161 40.630 38.487 -0.030 0.000 1.144 162 N HN 0.197 nan 8.380 nan 0.000 0.500 163 V N 4.528 124.433 119.914 -0.015 0.000 2.407 163 V HA 0.418 4.538 4.120 -0.000 0.000 0.291 163 V C -2.307 173.752 176.094 -0.058 0.000 1.018 163 V CA -1.701 60.573 62.300 -0.044 0.000 0.842 163 V CB 1.969 33.753 31.823 -0.065 0.000 0.996 163 V HN 0.456 nan 8.190 nan 0.000 0.426 164 P HA 0.637 nan 4.420 nan 0.000 0.294 164 P C -0.985 176.302 177.300 -0.022 0.000 1.294 164 P CA -0.468 62.596 63.100 -0.059 0.000 0.827 164 P CB 1.335 32.982 31.700 -0.087 0.000 0.992 165 I N 3.280 123.860 120.570 0.017 0.000 2.498 165 I HA 0.412 4.582 4.170 -0.000 0.000 0.290 165 I C -1.009 175.220 176.117 0.187 0.000 1.032 165 I CA -0.825 60.519 61.300 0.073 0.000 1.073 165 I CB 1.761 39.771 38.000 0.017 0.000 1.251 165 I HN 0.277 nan 8.210 nan 0.000 0.426 166 Y N 5.022 125.366 120.300 0.073 0.000 2.373 166 Y HA 0.380 4.931 4.550 0.000 0.000 0.336 166 Y C 0.416 176.412 175.900 0.160 0.000 0.979 166 Y CA -1.383 56.774 58.100 0.095 0.000 1.080 166 Y CB 1.363 39.872 38.460 0.081 0.000 1.190 166 Y HN 0.805 nan 8.280 nan 0.000 0.446 167 E N 3.423 123.427 120.200 -0.327 0.000 3.496 167 E HA -0.269 4.080 4.350 -0.000 0.000 0.300 167 E C 1.043 177.563 176.600 -0.133 0.000 0.877 167 E CA 1.098 57.294 56.400 -0.339 0.000 1.050 167 E CB -1.376 28.035 29.700 -0.480 0.000 1.532 167 E HN 1.377 nan 8.360 nan 0.000 0.447 168 G N -0.879 107.922 108.800 0.001 0.000 2.175 168 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.244 168 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.244 168 G C -0.101 174.795 174.900 -0.007 0.000 0.982 168 G CA 0.276 45.418 45.100 0.069 0.000 0.641 168 G HN 0.336 nan 8.290 nan 0.000 0.527 169 Y N 1.791 122.103 120.300 0.020 0.000 2.393 169 Y HA 0.523 5.073 4.550 0.000 0.000 0.338 169 Y C 1.102 177.017 175.900 0.025 0.000 1.029 169 Y CA -0.040 58.077 58.100 0.027 0.000 1.239 169 Y CB 1.159 39.633 38.460 0.024 0.000 1.170 169 Y HN 0.452 nan 8.280 nan 0.000 0.515 170 A N 5.122 128.041 122.820 0.165 0.000 2.477 170 A HA 0.340 4.660 4.320 -0.000 0.000 0.246 170 A C -0.509 177.111 177.584 0.060 0.000 1.078 170 A CA -0.384 51.694 52.037 0.068 0.000 0.770 170 A CB 0.009 19.018 19.000 0.016 0.000 1.011 170 A HN 0.864 nan 8.150 nan 0.000 0.494 171 L N 5.345 126.545 121.223 -0.038 0.000 2.353 171 L HA 0.255 4.595 4.340 -0.000 0.000 0.269 171 L C -1.244 175.413 176.870 -0.356 0.000 1.085 171 L CA -1.489 53.239 54.840 -0.187 0.000 0.938 171 L CB 1.114 43.037 42.059 -0.226 0.000 1.312 171 L HN 0.623 nan 8.230 nan 0.000 0.429 172 P HA -0.264 nan 4.420 nan 0.000 0.214 172 P C 1.323 178.534 177.300 -0.148 0.000 1.169 172 P CA 1.705 64.745 63.100 -0.101 0.000 0.908 172 P CB -0.220 31.492 31.700 0.019 0.000 0.791 173 H N -0.341 118.725 119.070 -0.006 0.000 2.518 173 H HA 0.087 4.643 4.556 -0.000 0.000 0.294 173 H C 1.186 176.505 175.328 -0.016 0.000 1.083 173 H CA 1.406 57.446 56.048 -0.012 0.000 1.264 173 H CB -0.774 28.977 29.762 -0.018 0.000 1.370 173 H HN 0.166 nan 8.280 nan 0.000 0.560 174 A N 1.022 123.694 122.820 -0.246 0.000 2.538 174 A HA 0.332 4.652 4.320 -0.000 0.000 0.269 174 A C 0.815 178.337 177.584 -0.102 0.000 1.231 174 A CA -0.541 51.415 52.037 -0.135 0.000 0.948 174 A CB 0.117 19.012 19.000 -0.174 0.000 1.110 174 A HN 0.171 nan 8.150 nan 0.000 0.529 175 I N 1.471 121.993 120.570 -0.080 0.000 2.638 175 I HA 0.176 4.346 4.170 -0.000 0.000 0.286 175 I C 0.090 176.202 176.117 -0.007 0.000 1.088 175 I CA 0.332 61.614 61.300 -0.030 0.000 1.397 175 I CB 0.931 38.934 38.000 0.006 0.000 1.414 175 I HN 0.228 nan 8.210 nan 0.000 0.566 176 M N 6.295 125.895 119.600 -0.001 0.000 2.456 176 M HA 0.473 4.953 4.480 -0.000 0.000 0.324 176 M C -0.551 175.719 176.300 -0.050 0.000 1.124 176 M CA -0.606 54.676 55.300 -0.030 0.000 0.959 176 M CB 2.046 34.615 32.600 -0.053 0.000 1.692 176 M HN 0.478 nan 8.290 nan 0.000 0.444 177 R N 3.131 123.564 120.500 -0.110 0.000 2.507 177 R HA 0.426 4.766 4.340 -0.000 0.000 0.298 177 R C -2.085 174.090 176.300 -0.209 0.000 1.087 177 R CA -0.690 55.260 56.100 -0.251 0.000 0.917 177 R CB 1.431 31.587 30.300 -0.241 0.000 1.173 177 R HN 0.671 nan 8.270 nan 0.000 0.472 178 L N 4.074 125.163 121.223 -0.224 0.000 2.257 178 L HA 0.330 4.670 4.340 -0.000 0.000 0.290 178 L C -0.065 176.701 176.870 -0.172 0.000 1.044 178 L CA 0.037 54.775 54.840 -0.171 0.000 0.810 178 L CB 1.148 43.112 42.059 -0.158 0.000 1.193 178 L HN 0.396 nan 8.230 nan 0.000 0.425 179 D N 5.561 125.880 120.400 -0.134 0.000 2.767 179 D HA 0.250 4.890 4.640 -0.000 0.000 0.231 179 D C -0.998 175.245 176.300 -0.094 0.000 1.105 179 D CA 0.595 54.528 54.000 -0.111 0.000 1.024 179 D CB -0.519 40.231 40.800 -0.084 0.000 1.123 179 D HN 0.549 nan 8.370 nan 0.000 0.470 180 L N 0.416 121.579 121.223 -0.101 0.000 2.592 180 L HA 0.647 4.987 4.340 -0.000 0.000 0.258 180 L C -1.473 175.351 176.870 -0.076 0.000 0.926 180 L CA -0.300 54.489 54.840 -0.085 0.000 0.885 180 L CB 1.335 43.335 42.059 -0.099 0.000 1.380 180 L HN 0.154 nan 8.230 nan 0.000 0.415 181 A N 2.525 125.314 122.820 -0.051 0.000 3.251 181 A HA 0.669 4.989 4.320 -0.000 0.000 0.303 181 A C 0.698 178.282 177.584 -0.001 0.000 1.144 181 A CA 0.127 52.148 52.037 -0.027 0.000 0.606 181 A CB -0.129 18.855 19.000 -0.027 0.000 1.494 181 A HN 0.890 nan 8.150 nan 0.000 0.653 182 G N -0.215 108.594 108.800 0.014 0.000 2.514 182 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.217 182 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.217 182 G C 1.461 176.370 174.900 0.014 0.000 1.198 182 G CA 1.511 46.630 45.100 0.031 0.000 0.780 182 G HN 0.754 nan 8.290 nan 0.000 0.565 183 R N 0.403 120.897 120.500 -0.010 0.000 2.113 183 R HA -0.170 4.170 4.340 -0.000 0.000 0.244 183 R C 2.325 178.616 176.300 -0.014 0.000 1.142 183 R CA 2.185 58.270 56.100 -0.025 0.000 0.953 183 R CB -0.414 29.852 30.300 -0.058 0.000 0.860 183 R HN 0.352 nan 8.270 nan 0.000 0.438 184 D N 0.209 120.601 120.400 -0.013 0.000 2.084 184 D HA -0.170 4.470 4.640 -0.000 0.000 0.194 184 D C 1.854 178.172 176.300 0.031 0.000 0.990 184 D CA 0.861 54.860 54.000 -0.001 0.000 0.826 184 D CB -0.312 40.475 40.800 -0.021 0.000 0.971 184 D HN 0.077 nan 8.370 nan 0.000 0.453 185 L N 0.790 122.034 121.223 0.035 0.000 2.013 185 L HA -0.179 4.161 4.340 -0.000 0.000 0.212 185 L C 2.418 179.336 176.870 0.079 0.000 1.073 185 L CA 1.683 56.565 54.840 0.069 0.000 0.753 185 L CB -1.183 40.934 42.059 0.097 0.000 0.890 185 L HN 0.070 nan 8.230 nan 0.000 0.432 186 T N -0.911 113.669 114.554 0.043 0.000 2.652 186 T HA -0.211 4.139 4.350 -0.000 0.000 0.267 186 T C 1.498 176.193 174.700 -0.008 0.000 1.039 186 T CA 1.593 63.694 62.100 0.003 0.000 1.153 186 T CB -0.340 68.522 68.868 -0.010 0.000 0.863 186 T HN 0.324 nan 8.240 nan 0.000 0.428 187 D N -0.059 120.350 120.400 0.015 0.000 2.126 187 D HA -0.120 4.520 4.640 -0.000 0.000 0.190 187 D C 1.719 178.041 176.300 0.036 0.000 1.001 187 D CA 1.223 55.233 54.000 0.017 0.000 0.841 187 D CB -0.529 40.290 40.800 0.032 0.000 0.949 187 D HN 0.436 nan 8.370 nan 0.000 0.446 188 Y N 0.768 121.035 120.300 -0.056 0.000 2.181 188 Y HA -0.154 4.396 4.550 0.000 0.000 0.288 188 Y C 2.168 178.009 175.900 -0.099 0.000 1.146 188 Y CA 0.957 59.021 58.100 -0.060 0.000 1.164 188 Y CB -0.455 37.984 38.460 -0.035 0.000 0.982 188 Y HN -0.044 nan 8.280 nan 0.000 0.515 189 L N -0.156 121.045 121.223 -0.037 0.000 2.131 189 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 189 L C 2.111 178.804 176.870 -0.294 0.000 1.092 189 L CA 1.677 56.412 54.840 -0.176 0.000 0.759 189 L CB -0.619 41.370 42.059 -0.116 0.000 0.903 189 L HN 0.304 nan 8.230 nan 0.000 0.435 190 M N -0.778 118.668 119.600 -0.256 0.000 2.062 190 M HA -0.242 4.238 4.480 -0.000 0.000 0.259 190 M C 2.342 178.509 176.300 -0.222 0.000 1.076 190 M CA 1.970 57.088 55.300 -0.304 0.000 1.122 190 M CB -0.591 31.900 32.600 -0.181 0.000 1.312 190 M HN 0.205 nan 8.290 nan 0.000 0.412 191 K N 1.199 121.494 120.400 -0.175 0.000 2.077 191 K HA -0.231 4.089 4.320 -0.000 0.000 0.213 191 K C 1.716 178.177 176.600 -0.230 0.000 1.051 191 K CA 2.192 58.378 56.287 -0.169 0.000 0.929 191 K CB -0.472 31.927 32.500 -0.167 0.000 0.715 191 K HN 0.564 nan 8.250 nan 0.000 0.451 192 I N -2.013 118.333 120.570 -0.374 0.000 2.617 192 I HA -0.126 4.044 4.170 -0.000 0.000 0.256 192 I C 1.843 177.831 176.117 -0.215 0.000 1.167 192 I CA 0.817 61.902 61.300 -0.357 0.000 1.469 192 I CB -0.147 37.538 38.000 -0.525 0.000 1.098 192 I HN 0.065 nan 8.210 nan 0.000 0.436 193 L N 1.023 122.111 121.223 -0.225 0.000 2.131 193 L HA -0.063 4.277 4.340 -0.000 0.000 0.206 193 L C 2.510 179.458 176.870 0.130 0.000 1.087 193 L CA 1.429 56.173 54.840 -0.160 0.000 0.767 193 L CB -0.691 41.137 42.059 -0.385 0.000 0.917 193 L HN 0.279 nan 8.230 nan 0.000 0.441 194 T N -1.145 113.478 114.554 0.114 0.000 3.007 194 T HA -0.176 4.173 4.350 -0.000 0.000 0.270 194 T C 1.661 176.430 174.700 0.115 0.000 1.107 194 T CA 0.904 63.122 62.100 0.196 0.000 1.118 194 T CB 0.024 68.975 68.868 0.139 0.000 0.889 194 T HN 0.316 nan 8.240 nan 0.000 0.506 195 E N 0.948 121.175 120.200 0.045 0.000 2.046 195 E HA -0.007 4.343 4.350 -0.000 0.000 0.190 195 E C 2.419 179.054 176.600 0.059 0.000 0.982 195 E CA 0.517 56.925 56.400 0.013 0.000 0.800 195 E CB 0.113 29.778 29.700 -0.058 0.000 0.756 195 E HN 0.131 nan 8.360 nan 0.000 0.449 196 R N -0.659 119.915 120.500 0.125 0.000 2.293 196 R HA -0.062 4.278 4.340 -0.000 0.000 0.219 196 R C 0.528 176.927 176.300 0.165 0.000 1.091 196 R CA 1.003 57.220 56.100 0.195 0.000 1.004 196 R CB 0.202 30.695 30.300 0.322 0.000 0.865 196 R HN 0.339 nan 8.270 nan 0.000 0.469 197 G N -0.059 108.834 108.800 0.154 0.000 2.455 197 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.169 197 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.169 197 G C -0.749 174.031 174.900 -0.200 0.000 1.074 197 G CA -0.652 44.422 45.100 -0.044 0.000 0.796 197 G HN 0.230 nan 8.290 nan 0.000 0.489 198 Y N -0.006 120.327 120.300 0.055 0.000 2.524 198 Y HA 0.685 5.235 4.550 -0.000 0.000 0.344 198 Y C 0.635 176.532 175.900 -0.005 0.000 1.012 198 Y CA -0.870 57.254 58.100 0.040 0.000 1.068 198 Y CB 2.353 40.953 38.460 0.233 0.000 1.249 198 Y HN 0.158 nan 8.280 nan 0.000 0.468 199 S N 2.594 118.245 115.700 -0.080 0.000 2.422 199 S HA 0.435 4.905 4.470 -0.000 0.000 0.308 199 S C -1.108 173.241 174.600 -0.419 0.000 1.097 199 S CA -0.529 57.587 58.200 -0.141 0.000 1.099 199 S CB -0.290 62.829 63.200 -0.136 0.000 0.976 199 S HN 0.450 nan 8.310 nan 0.000 0.471 200 F N 2.176 122.159 119.950 0.054 0.000 2.523 200 F HA 0.294 4.821 4.527 0.000 0.000 0.322 200 F C 0.824 176.640 175.800 0.026 0.000 1.361 200 F CA -0.435 57.589 58.000 0.039 0.000 1.151 200 F CB 0.831 39.848 39.000 0.029 0.000 1.391 200 F HN 0.489 nan 8.300 nan 0.000 0.566 201 V N 0.028 120.000 119.914 0.097 0.000 2.690 201 V HA 0.046 4.166 4.120 -0.000 0.000 0.240 201 V C 1.280 177.410 176.094 0.061 0.000 1.078 201 V CA 1.322 63.663 62.300 0.068 0.000 1.102 201 V CB 0.185 32.026 31.823 0.028 0.000 0.800 201 V HN 0.505 nan 8.190 nan 0.000 0.479 202 T N -1.510 113.071 114.554 0.045 0.000 2.856 202 T HA 0.100 4.450 4.350 -0.000 0.000 0.306 202 T C 1.119 175.857 174.700 0.063 0.000 1.062 202 T CA 0.554 62.678 62.100 0.041 0.000 1.083 202 T CB 0.887 69.768 68.868 0.021 0.000 0.984 202 T HN 0.430 nan 8.240 nan 0.000 0.542 203 T N 1.615 116.200 114.554 0.051 0.000 2.746 203 T HA -0.037 4.313 4.350 -0.000 0.000 0.267 203 T C 2.433 177.173 174.700 0.066 0.000 1.039 203 T CA 1.228 63.362 62.100 0.057 0.000 1.142 203 T CB -0.808 68.085 68.868 0.042 0.000 0.866 203 T HN 0.821 nan 8.240 nan 0.000 0.444 204 A N 1.136 123.990 122.820 0.056 0.000 1.972 204 A HA -0.107 4.213 4.320 -0.000 0.000 0.219 204 A C 2.205 179.846 177.584 0.095 0.000 1.169 204 A CA 1.734 53.808 52.037 0.062 0.000 0.635 204 A CB -0.509 18.516 19.000 0.041 0.000 0.810 204 A HN 0.541 nan 8.150 nan 0.000 0.446 205 E N -0.585 119.680 120.200 0.108 0.000 2.051 205 E HA -0.075 4.275 4.350 -0.000 0.000 0.189 205 E C 2.108 178.894 176.600 0.310 0.000 0.979 205 E CA 0.708 57.222 56.400 0.191 0.000 0.803 205 E CB -0.026 29.739 29.700 0.107 0.000 0.761 205 E HN 0.500 nan 8.360 nan 0.000 0.451 206 R N 0.182 120.812 120.500 0.216 0.000 2.341 206 R HA -0.088 4.252 4.340 -0.000 0.000 0.213 206 R C 1.376 177.734 176.300 0.097 0.000 1.082 206 R CA 0.787 56.978 56.100 0.152 0.000 1.017 206 R CB 0.110 30.474 30.300 0.106 0.000 0.860 206 R HN 0.029 nan 8.270 nan 0.000 0.473 207 E N -0.393 119.872 120.200 0.109 0.000 2.389 207 E HA 0.112 4.462 4.350 -0.000 0.000 0.199 207 E C 1.456 178.118 176.600 0.104 0.000 0.978 207 E CA 0.260 56.711 56.400 0.085 0.000 0.912 207 E CB 0.195 29.941 29.700 0.077 0.000 0.907 207 E HN 0.197 nan 8.360 nan 0.000 0.494 208 I N 0.111 120.777 120.570 0.159 0.000 2.179 208 I HA -0.263 3.907 4.170 -0.000 0.000 0.242 208 I C 1.908 178.117 176.117 0.154 0.000 1.088 208 I CA 0.830 62.256 61.300 0.211 0.000 1.357 208 I CB -0.230 37.944 38.000 0.290 0.000 1.051 208 I HN -0.030 nan 8.210 nan 0.000 0.409 209 V N 0.508 120.467 119.914 0.076 0.000 2.380 209 V HA -0.341 3.779 4.120 -0.000 0.000 0.251 209 V C 2.522 178.562 176.094 -0.089 0.000 1.063 209 V CA 2.056 64.282 62.300 -0.124 0.000 1.055 209 V CB -1.083 30.555 31.823 -0.309 0.000 0.657 209 V HN 0.433 nan 8.190 nan 0.000 0.455 210 R N -0.181 120.299 120.500 -0.033 0.000 2.115 210 R HA -0.180 4.160 4.340 -0.000 0.000 0.230 210 R C 2.102 178.374 176.300 -0.047 0.000 1.111 210 R CA 1.641 57.724 56.100 -0.030 0.000 0.976 210 R CB -0.262 30.038 30.300 0.000 0.000 0.870 210 R HN 0.501 nan 8.270 nan 0.000 0.445 211 D N -0.040 120.336 120.400 -0.040 0.000 2.249 211 D HA -0.048 4.591 4.640 -0.000 0.000 0.205 211 D C 1.724 177.854 176.300 -0.282 0.000 0.962 211 D CA 0.481 54.423 54.000 -0.097 0.000 0.860 211 D CB 0.167 40.973 40.800 0.009 0.000 0.955 211 D HN 0.150 nan 8.370 nan 0.000 0.505 212 I N 1.159 121.555 120.570 -0.291 0.000 2.163 212 I HA -0.239 3.931 4.170 -0.000 0.000 0.243 212 I C 2.460 178.461 176.117 -0.194 0.000 1.085 212 I CA 1.153 62.248 61.300 -0.342 0.000 1.347 212 I CB -0.183 37.689 38.000 -0.214 0.000 1.044 212 I HN -0.069 nan 8.210 nan 0.000 0.408 213 K N 0.779 121.113 120.400 -0.110 0.000 2.032 213 K HA -0.230 4.090 4.320 -0.000 0.000 0.209 213 K C 1.854 178.445 176.600 -0.016 0.000 1.048 213 K CA 1.877 58.160 56.287 -0.008 0.000 0.927 213 K CB -0.125 32.388 32.500 0.021 0.000 0.712 213 K HN 0.413 nan 8.250 nan 0.000 0.441 214 E N -0.342 119.804 120.200 -0.090 0.000 2.427 214 E HA -0.083 4.267 4.350 -0.000 0.000 0.196 214 E C 1.498 178.042 176.600 -0.092 0.000 1.028 214 E CA 0.634 56.965 56.400 -0.114 0.000 0.864 214 E CB 0.323 29.957 29.700 -0.110 0.000 0.813 214 E HN 0.279 nan 8.360 nan 0.000 0.514 215 K N -0.451 119.879 120.400 -0.117 0.000 2.436 215 K HA 0.192 4.512 4.320 -0.000 0.000 0.198 215 K C 1.595 178.169 176.600 -0.042 0.000 1.174 215 K CA 0.119 56.344 56.287 -0.103 0.000 0.951 215 K CB 0.713 33.088 32.500 -0.207 0.000 1.040 215 K HN 0.014 nan 8.250 nan 0.000 0.536 216 L N 0.196 121.392 121.223 -0.046 0.000 2.672 216 L HA 0.209 4.549 4.340 -0.000 0.000 0.236 216 L C 0.361 177.294 176.870 0.106 0.000 1.092 216 L CA -0.237 54.616 54.840 0.020 0.000 0.887 216 L CB 0.887 42.917 42.059 -0.049 0.000 1.168 216 L HN 0.015 nan 8.230 nan 0.000 0.502 217 C N 1.238 120.610 119.300 0.120 0.000 2.415 217 C HA 0.398 4.858 4.460 -0.000 0.000 0.369 217 C C 0.096 175.272 174.990 0.310 0.000 1.279 217 C CA -0.757 58.351 59.018 0.149 0.000 1.886 217 C CB -1.066 26.815 27.740 0.234 0.000 2.468 217 C HN 0.308 nan 8.230 nan 0.000 0.553 218 Y N 1.197 121.612 120.300 0.193 0.000 2.659 218 Y HA 0.837 5.387 4.550 -0.000 0.000 0.333 218 Y C -0.599 175.369 175.900 0.114 0.000 1.064 218 Y CA -1.487 56.718 58.100 0.175 0.000 1.141 218 Y CB 0.180 38.718 38.460 0.129 0.000 1.316 218 Y HN 0.273 nan 8.280 nan 0.000 0.509 219 V N 1.748 121.814 119.914 0.253 0.000 2.481 219 V HA 0.682 4.802 4.120 -0.000 0.000 0.286 219 V C 0.279 176.472 176.094 0.166 0.000 1.042 219 V CA -0.770 61.595 62.300 0.109 0.000 0.928 219 V CB 0.786 32.652 31.823 0.072 0.000 0.986 219 V HN 1.008 nan 8.190 nan 0.000 0.462 220 A N 3.785 126.620 122.820 0.026 0.000 2.409 220 A HA 0.452 4.772 4.320 -0.000 0.000 0.267 220 A C 0.832 178.354 177.584 -0.103 0.000 1.127 220 A CA -0.295 51.705 52.037 -0.062 0.000 0.795 220 A CB 0.314 19.158 19.000 -0.260 0.000 1.061 220 A HN 0.862 nan 8.150 nan 0.000 0.502 221 L N 1.658 122.831 121.223 -0.083 0.000 2.017 221 L HA 0.009 4.349 4.340 -0.000 0.000 0.208 221 L C 0.566 177.364 176.870 -0.119 0.000 1.073 221 L CA 2.098 56.877 54.840 -0.102 0.000 0.745 221 L CB -0.241 41.777 42.059 -0.069 0.000 0.894 221 L HN 0.751 nan 8.230 nan 0.000 0.432 222 D N -1.801 118.537 120.400 -0.103 0.000 2.408 222 D HA 0.044 4.684 4.640 -0.000 0.000 0.243 222 D C 0.562 176.818 176.300 -0.074 0.000 1.075 222 D CA -0.479 53.473 54.000 -0.080 0.000 0.832 222 D CB 1.181 41.937 40.800 -0.074 0.000 1.162 222 D HN 0.077 nan 8.370 nan 0.000 0.515 223 F N 3.549 123.390 119.950 -0.183 0.000 2.206 223 F HA -0.048 4.479 4.527 -0.000 0.000 0.298 223 F C 1.656 177.395 175.800 -0.102 0.000 1.090 223 F CA 1.226 59.130 58.000 -0.160 0.000 1.323 223 F CB 0.400 39.344 39.000 -0.093 0.000 1.028 223 F HN 0.347 nan 8.300 nan 0.000 0.492 224 E N 0.363 120.525 120.200 -0.063 0.000 2.015 224 E HA -0.200 4.150 4.350 -0.000 0.000 0.191 224 E C 1.951 178.461 176.600 -0.151 0.000 0.991 224 E CA 1.410 57.746 56.400 -0.106 0.000 0.802 224 E CB -1.053 28.645 29.700 -0.005 0.000 0.759 224 E HN 0.429 nan 8.360 nan 0.000 0.447 225 N N 0.638 119.268 118.700 -0.117 0.000 2.069 225 N HA -0.269 4.471 4.740 -0.000 0.000 0.196 225 N C 1.699 177.109 175.510 -0.166 0.000 1.024 225 N CA 1.992 54.973 53.050 -0.115 0.000 0.869 225 N CB -0.116 38.312 38.487 -0.098 0.000 1.035 225 N HN 0.025 nan 8.380 nan 0.000 0.434 226 E N -0.751 119.280 120.200 -0.281 0.000 2.077 226 E HA -0.097 4.253 4.350 -0.000 0.000 0.193 226 E C 1.881 178.308 176.600 -0.289 0.000 0.989 226 E CA 1.159 57.292 56.400 -0.444 0.000 0.800 226 E CB -0.111 29.046 29.700 -0.905 0.000 0.746 226 E HN 0.395 nan 8.360 nan 0.000 0.452 227 M N -0.315 119.104 119.600 -0.302 0.000 2.159 227 M HA -0.079 4.401 4.480 -0.000 0.000 0.263 227 M C 2.254 178.521 176.300 -0.053 0.000 1.063 227 M CA 1.533 56.758 55.300 -0.125 0.000 1.110 227 M CB -1.038 31.397 32.600 -0.274 0.000 1.374 227 M HN 0.222 nan 8.290 nan 0.000 0.411 228 A N -0.065 122.708 122.820 -0.079 0.000 1.873 228 A HA -0.120 4.200 4.320 -0.000 0.000 0.215 228 A C 2.246 179.818 177.584 -0.020 0.000 1.186 228 A CA 2.164 54.176 52.037 -0.042 0.000 0.616 228 A CB -1.158 17.814 19.000 -0.046 0.000 0.823 228 A HN 0.476 nan 8.150 nan 0.000 0.442 229 T N 0.594 115.132 114.554 -0.028 0.000 2.737 229 T HA -0.125 4.225 4.350 -0.000 0.000 0.269 229 T C 1.995 176.717 174.700 0.037 0.000 1.040 229 T CA 1.736 63.834 62.100 -0.003 0.000 1.142 229 T CB -0.382 68.476 68.868 -0.018 0.000 0.861 229 T HN 0.597 nan 8.240 nan 0.000 0.456 230 A N 0.473 123.337 122.820 0.073 0.000 2.123 230 A HA 0.545 4.865 4.320 -0.000 0.000 0.214 230 A C 2.374 179.984 177.584 0.044 0.000 1.152 230 A CA 1.098 53.192 52.037 0.095 0.000 0.728 230 A CB -0.433 18.669 19.000 0.170 0.000 0.814 230 A HN 0.497 nan 8.150 nan 0.000 0.464 231 A N -0.327 122.508 122.820 0.025 0.000 2.115 231 A HA 0.232 4.552 4.320 -0.000 0.000 0.211 231 A C 2.196 179.784 177.584 0.007 0.000 1.169 231 A CA 1.382 53.425 52.037 0.009 0.000 0.787 231 A CB -0.249 18.751 19.000 -0.000 0.000 0.858 231 A HN 0.605 nan 8.150 nan 0.000 0.474 232 S N -0.012 115.693 115.700 0.007 0.000 2.432 232 S HA -0.062 4.408 4.470 -0.000 0.000 0.203 232 S C 2.143 176.748 174.600 0.009 0.000 0.987 232 S CA 1.008 59.211 58.200 0.005 0.000 0.908 232 S CB -1.074 62.125 63.200 -0.001 0.000 0.883 232 S HN 0.820 nan 8.310 nan 0.000 0.577 233 S N 1.714 117.421 115.700 0.011 0.000 2.419 233 S HA -0.054 4.416 4.470 -0.000 0.000 0.235 233 S C 1.199 175.811 174.600 0.021 0.000 1.019 233 S CA 1.319 59.527 58.200 0.014 0.000 0.982 233 S CB -0.976 62.232 63.200 0.013 0.000 0.789 233 S HN 0.975 nan 8.310 nan 0.000 0.490 234 S N -0.453 115.263 115.700 0.027 0.000 3.533 234 S HA -0.164 4.306 4.470 -0.000 0.000 0.347 234 S C 0.262 174.883 174.600 0.036 0.000 1.101 234 S CA 0.810 59.028 58.200 0.029 0.000 1.009 234 S CB -1.803 61.409 63.200 0.020 0.000 0.916 234 S HN 0.745 nan 8.310 nan 0.000 0.496 235 S N 0.145 115.872 115.700 0.044 0.000 2.828 235 S HA 0.329 4.799 4.470 -0.000 0.000 0.240 235 S C -0.132 174.505 174.600 0.062 0.000 0.912 235 S CA -0.213 58.015 58.200 0.046 0.000 1.100 235 S CB 0.486 63.706 63.200 0.033 0.000 1.271 235 S HN 0.549 nan 8.310 nan 0.000 0.476 236 L N -0.449 120.831 121.223 0.094 0.000 3.017 236 L HA 0.579 4.919 4.340 -0.000 0.000 0.255 236 L C 0.148 177.109 176.870 0.151 0.000 1.247 236 L CA -0.366 54.556 54.840 0.137 0.000 1.038 236 L CB -0.304 41.873 42.059 0.198 0.000 1.380 236 L HN -0.002 nan 8.230 nan 0.000 0.548 237 E N 0.974 121.231 120.200 0.096 0.000 2.313 237 E HA 0.401 4.751 4.350 -0.000 0.000 0.276 237 E C -0.504 176.143 176.600 0.078 0.000 1.031 237 E CA -0.279 56.165 56.400 0.073 0.000 0.857 237 E CB 1.772 31.502 29.700 0.049 0.000 1.040 237 E HN 0.130 nan 8.360 nan 0.000 0.408 238 K N 0.468 120.915 120.400 0.079 0.000 2.307 238 K HA 0.569 4.889 4.320 -0.000 0.000 0.239 238 K C -0.594 176.056 176.600 0.083 0.000 1.083 238 K CA -0.753 55.584 56.287 0.083 0.000 0.913 238 K CB 1.702 34.260 32.500 0.097 0.000 1.322 238 K HN 0.327 nan 8.250 nan 0.000 0.514 239 S N -0.561 115.202 115.700 0.105 0.000 2.569 239 S HA 0.546 5.016 4.470 -0.000 0.000 0.280 239 S C -1.899 172.832 174.600 0.217 0.000 1.111 239 S CA -0.641 57.635 58.200 0.126 0.000 0.887 239 S CB 1.039 64.294 63.200 0.091 0.000 1.095 239 S HN 0.448 nan 8.310 nan 0.000 0.476 240 Y N 1.258 121.578 120.300 0.034 0.000 2.362 240 Y HA 0.327 4.877 4.550 -0.000 0.000 0.326 240 Y C -0.568 175.358 175.900 0.043 0.000 1.083 240 Y CA -0.543 57.578 58.100 0.036 0.000 1.073 240 Y CB 1.149 39.629 38.460 0.032 0.000 1.211 240 Y HN 0.713 nan 8.280 nan 0.000 0.433 241 E N 6.628 126.558 120.200 -0.451 0.000 2.081 241 E HA 0.217 4.567 4.350 -0.000 0.000 0.270 241 E C -0.682 175.677 176.600 -0.401 0.000 1.180 241 E CA -0.136 56.063 56.400 -0.334 0.000 0.926 241 E CB 0.345 29.896 29.700 -0.248 0.000 1.035 241 E HN 0.627 nan 8.360 nan 0.000 0.418 242 L N 6.041 127.159 121.223 -0.175 0.000 2.461 242 L HA 0.095 4.435 4.340 -0.000 0.000 0.259 242 L C -1.032 175.787 176.870 -0.086 0.000 1.248 242 L CA -1.266 53.523 54.840 -0.085 0.000 0.823 242 L CB -0.053 42.001 42.059 -0.008 0.000 1.111 242 L HN 0.585 nan 8.230 nan 0.000 0.516 243 P HA -0.120 nan 4.420 nan 0.000 0.221 243 P C 0.225 177.502 177.300 -0.040 0.000 1.150 243 P CA 1.050 64.125 63.100 -0.041 0.000 0.800 243 P CB -0.024 31.665 31.700 -0.018 0.000 0.787 244 D N -1.127 119.250 120.400 -0.038 0.000 2.538 244 D HA 0.169 4.809 4.640 -0.000 0.000 0.234 244 D C 1.391 177.671 176.300 -0.033 0.000 1.191 244 D CA 0.059 54.039 54.000 -0.033 0.000 0.828 244 D CB -0.601 40.179 40.800 -0.034 0.000 0.981 244 D HN 0.243 nan 8.370 nan 0.000 0.490 245 G N 0.485 109.263 108.800 -0.038 0.000 2.417 245 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.233 245 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.233 245 G C 0.343 175.223 174.900 -0.035 0.000 1.103 245 G CA -0.196 44.883 45.100 -0.035 0.000 0.647 245 G HN 0.411 nan 8.290 nan 0.000 0.512 246 Q N 1.255 121.038 119.800 -0.030 0.000 2.255 246 Q HA 0.405 4.745 4.340 -0.000 0.000 0.280 246 Q C 0.471 176.463 176.000 -0.013 0.000 1.068 246 Q CA 0.464 56.258 55.803 -0.016 0.000 0.911 246 Q CB 1.509 30.240 28.738 -0.011 0.000 1.157 246 Q HN 0.464 nan 8.270 nan 0.000 0.380 247 V N 4.392 124.307 119.914 0.001 0.000 2.834 247 V HA 0.641 4.761 4.120 -0.000 0.000 0.313 247 V C 0.390 176.526 176.094 0.069 0.000 1.060 247 V CA -0.823 61.487 62.300 0.015 0.000 0.989 247 V CB 1.652 33.480 31.823 0.009 0.000 1.041 247 V HN 0.712 nan 8.190 nan 0.000 0.459 248 I N -1.176 119.458 120.570 0.106 0.000 2.894 248 I HA 0.676 4.846 4.170 -0.000 0.000 0.302 248 I C -0.430 175.759 176.117 0.121 0.000 1.188 248 I CA -0.538 60.855 61.300 0.154 0.000 1.014 248 I CB 2.459 40.616 38.000 0.261 0.000 1.242 248 I HN 0.435 nan 8.210 nan 0.000 0.430 249 T N 4.913 119.537 114.554 0.116 0.000 2.845 249 T HA 0.549 4.899 4.350 -0.000 0.000 0.288 249 T C -0.379 174.344 174.700 0.039 0.000 0.980 249 T CA -0.146 62.001 62.100 0.078 0.000 1.071 249 T CB 1.176 70.087 68.868 0.072 0.000 0.941 249 T HN 0.510 nan 8.240 nan 0.000 0.487 250 I N 2.171 122.751 120.570 0.017 0.000 2.465 250 I HA 0.641 4.811 4.170 -0.000 0.000 0.291 250 I C 0.515 176.608 176.117 -0.039 0.000 1.014 250 I CA -0.252 61.025 61.300 -0.039 0.000 1.093 250 I CB 1.259 39.229 38.000 -0.051 0.000 1.267 250 I HN 0.765 nan 8.210 nan 0.000 0.431 251 G N 4.253 112.997 108.800 -0.092 0.000 3.306 251 G HA2 0.028 3.988 3.960 -0.000 0.000 0.202 251 G HA3 0.028 3.988 3.960 -0.000 0.000 0.202 251 G C 0.662 175.407 174.900 -0.259 0.000 1.673 251 G CA 0.311 45.351 45.100 -0.101 0.000 0.776 251 G HN 0.631 nan 8.290 nan 0.000 0.740 252 N N 0.886 119.367 118.700 -0.365 0.000 2.381 252 N HA -0.036 4.704 4.740 -0.000 0.000 0.182 252 N C 1.485 176.426 175.510 -0.947 0.000 1.025 252 N CA 1.596 54.130 53.050 -0.860 0.000 0.888 252 N CB -0.371 37.814 38.487 -0.502 0.000 0.965 252 N HN 0.443 nan 8.380 nan 0.000 0.438 253 E N 0.871 120.771 120.200 -0.499 0.000 2.147 253 E HA -0.150 4.200 4.350 -0.000 0.000 0.199 253 E C 1.922 178.293 176.600 -0.382 0.000 1.005 253 E CA 1.283 57.459 56.400 -0.372 0.000 0.810 253 E CB -0.199 29.338 29.700 -0.271 0.000 0.736 253 E HN 0.444 nan 8.360 nan 0.000 0.460 254 R N -0.481 119.767 120.500 -0.420 0.000 2.140 254 R HA -0.201 4.139 4.340 -0.000 0.000 0.250 254 R C 1.734 177.830 176.300 -0.340 0.000 1.150 254 R CA 1.930 57.829 56.100 -0.335 0.000 0.966 254 R CB -0.444 29.690 30.300 -0.277 0.000 0.869 254 R HN 0.408 nan 8.270 nan 0.000 0.445 255 F N -2.125 117.656 119.950 -0.281 0.000 2.706 255 F HA 0.415 4.942 4.527 -0.000 0.000 0.313 255 F C 1.483 177.298 175.800 0.024 0.000 1.096 255 F CA -0.798 57.047 58.000 -0.258 0.000 1.219 255 F CB -0.042 38.703 39.000 -0.425 0.000 1.051 255 F HN -0.296 nan 8.300 nan 0.000 0.568 256 R N 0.261 120.756 120.500 -0.008 0.000 2.073 256 R HA -0.099 4.241 4.340 -0.000 0.000 0.229 256 R C 2.284 178.709 176.300 0.209 0.000 1.120 256 R CA 1.449 57.681 56.100 0.220 0.000 0.967 256 R CB -1.168 29.141 30.300 0.014 0.000 0.862 256 R HN 0.538 nan 8.270 nan 0.000 0.436 257 C N 2.158 121.519 119.300 0.102 0.000 2.396 257 C HA -0.083 4.377 4.460 -0.000 0.000 0.281 257 C C -0.315 174.696 174.990 0.036 0.000 1.208 257 C CA 1.174 60.266 59.018 0.123 0.000 1.754 257 C CB -1.164 26.607 27.740 0.053 0.000 2.044 257 C HN 0.302 nan 8.230 nan 0.000 0.449 258 P HA -0.162 nan 4.420 nan 0.000 0.218 258 P C 1.217 178.534 177.300 0.028 0.000 1.148 258 P CA 2.164 65.124 63.100 -0.235 0.000 0.822 258 P CB -0.350 31.037 31.700 -0.522 0.000 0.784 259 E N 0.075 120.346 120.200 0.117 0.000 2.219 259 E HA -0.149 4.200 4.350 -0.000 0.000 0.198 259 E C 1.807 178.465 176.600 0.097 0.000 0.998 259 E CA 1.663 58.145 56.400 0.137 0.000 0.818 259 E CB -1.228 28.491 29.700 0.033 0.000 0.741 259 E HN 0.148 nan 8.360 nan 0.000 0.477 260 T N 0.678 115.284 114.554 0.086 0.000 2.737 260 T HA -0.198 4.152 4.350 -0.000 0.000 0.269 260 T C 1.703 176.319 174.700 -0.140 0.000 1.040 260 T CA 1.413 63.473 62.100 -0.067 0.000 1.142 260 T CB -0.291 68.509 68.868 -0.113 0.000 0.861 260 T HN 0.182 nan 8.240 nan 0.000 0.456 261 L N -0.337 120.826 121.223 -0.101 0.000 2.079 261 L HA -0.085 4.255 4.340 -0.000 0.000 0.210 261 L C 2.044 178.704 176.870 -0.350 0.000 1.081 261 L CA 1.519 56.203 54.840 -0.261 0.000 0.752 261 L CB -0.556 41.271 42.059 -0.387 0.000 0.896 261 L HN 0.304 nan 8.230 nan 0.000 0.433 262 F N -1.042 118.823 119.950 -0.141 0.000 2.664 262 F HA 0.033 4.560 4.527 -0.000 0.000 0.296 262 F C 0.960 176.651 175.800 -0.182 0.000 1.125 262 F CA 0.124 58.078 58.000 -0.076 0.000 1.444 262 F CB 0.103 39.022 39.000 -0.135 0.000 1.114 262 F HN 0.067 nan 8.300 nan 0.000 0.576 263 Q N 0.268 119.949 119.800 -0.199 0.000 3.300 263 Q HA 0.197 4.537 4.340 -0.000 0.000 0.271 263 Q C -2.267 173.466 176.000 -0.446 0.000 0.926 263 Q CA -1.603 53.938 55.803 -0.437 0.000 0.788 263 Q CB 1.069 29.277 28.738 -0.883 0.000 1.385 263 Q HN 0.020 nan 8.270 nan 0.000 0.424 264 P HA -0.217 nan 4.420 nan 0.000 0.219 264 P C 1.528 178.732 177.300 -0.159 0.000 1.144 264 P CA 1.299 64.287 63.100 -0.187 0.000 0.806 264 P CB 0.294 31.910 31.700 -0.140 0.000 0.771 265 S N -1.884 113.702 115.700 -0.189 0.000 2.462 265 S HA -0.179 4.291 4.470 -0.000 0.000 0.243 265 S C 1.514 176.135 174.600 0.035 0.000 1.003 265 S CA 0.909 59.048 58.200 -0.102 0.000 0.970 265 S CB -0.943 62.180 63.200 -0.129 0.000 0.762 265 S HN -0.048 nan 8.310 nan 0.000 0.510 266 F N 1.507 121.369 119.950 -0.147 0.000 2.293 266 F HA 0.161 4.688 4.527 0.000 0.000 0.300 266 F C 1.651 177.327 175.800 -0.206 0.000 1.086 266 F CA 0.122 57.998 58.000 -0.207 0.000 1.375 266 F CB -0.492 38.249 39.000 -0.431 0.000 1.045 266 F HN 0.365 nan 8.300 nan 0.000 0.516 267 I N -3.280 117.283 120.570 -0.011 0.000 3.927 267 I HA 0.529 4.699 4.170 -0.000 0.000 0.332 267 I C 1.061 177.188 176.117 0.017 0.000 1.485 267 I CA 0.132 61.437 61.300 0.008 0.000 1.131 267 I CB -0.141 37.840 38.000 -0.032 0.000 1.092 267 I HN 0.059 nan 8.210 nan 0.000 0.410 268 G N 2.468 111.280 108.800 0.020 0.000 2.324 268 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.292 268 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.292 268 G C -0.253 174.639 174.900 -0.013 0.000 1.079 268 G CA -0.020 45.087 45.100 0.012 0.000 1.026 268 G HN 0.433 nan 8.290 nan 0.000 0.506 269 M N 0.211 119.789 119.600 -0.036 0.000 2.181 269 M HA 0.306 4.786 4.480 -0.000 0.000 0.323 269 M C -0.026 176.242 176.300 -0.053 0.000 1.004 269 M CA -0.801 54.471 55.300 -0.047 0.000 0.941 269 M CB 1.660 34.222 32.600 -0.062 0.000 1.579 269 M HN -0.034 nan 8.290 nan 0.000 0.427 270 E N 2.672 122.846 120.200 -0.043 0.000 2.515 270 E HA 0.120 4.470 4.350 -0.000 0.000 0.315 270 E C -0.432 176.137 176.600 -0.052 0.000 1.523 270 E CA -0.082 56.293 56.400 -0.043 0.000 1.704 270 E CB -0.515 29.166 29.700 -0.031 0.000 1.395 270 E HN 0.558 nan 8.360 nan 0.000 0.490 271 S N -1.181 114.479 115.700 -0.068 0.000 2.526 271 S HA 0.762 5.232 4.470 -0.000 0.000 0.293 271 S C 0.143 174.687 174.600 -0.093 0.000 1.092 271 S CA -1.068 57.085 58.200 -0.078 0.000 0.980 271 S CB 2.189 65.337 63.200 -0.087 0.000 1.048 271 S HN 0.231 nan 8.310 nan 0.000 0.483 272 A N 1.972 124.734 122.820 -0.096 0.000 2.466 272 A HA 0.613 4.933 4.320 -0.000 0.000 0.238 272 A C 1.013 178.513 177.584 -0.141 0.000 1.074 272 A CA 0.080 52.047 52.037 -0.118 0.000 0.774 272 A CB -0.706 18.221 19.000 -0.122 0.000 1.015 272 A HN 1.335 nan 8.150 nan 0.000 0.498 273 G N -0.088 108.624 108.800 -0.147 0.000 2.631 273 G HA2 0.343 4.303 3.960 -0.000 0.000 0.271 273 G HA3 0.343 4.303 3.960 -0.000 0.000 0.271 273 G C 0.853 175.639 174.900 -0.190 0.000 1.302 273 G CA 0.215 45.235 45.100 -0.134 0.000 1.002 273 G HN 1.211 nan 8.290 nan 0.000 0.519 274 I N -2.436 117.986 120.570 -0.247 0.000 2.500 274 I HA 0.025 4.195 4.170 -0.000 0.000 0.252 274 I C 2.219 178.270 176.117 -0.110 0.000 1.142 274 I CA 1.866 63.015 61.300 -0.251 0.000 1.451 274 I CB -1.030 36.738 38.000 -0.387 0.000 1.093 274 I HN 0.728 nan 8.210 nan 0.000 0.430 275 H N 0.582 119.604 119.070 -0.080 0.000 2.357 275 H HA 0.032 4.588 4.556 -0.000 0.000 0.301 275 H C 1.820 177.192 175.328 0.072 0.000 1.082 275 H CA 1.517 57.606 56.048 0.070 0.000 1.342 275 H CB -0.640 29.240 29.762 0.198 0.000 1.389 275 H HN 0.419 nan 8.280 nan 0.000 0.511 276 E N 0.339 120.164 120.200 -0.624 0.000 2.077 276 E HA -0.146 4.204 4.350 -0.000 0.000 0.193 276 E C 2.368 178.902 176.600 -0.110 0.000 0.989 276 E CA 1.875 58.061 56.400 -0.358 0.000 0.800 276 E CB -0.030 29.412 29.700 -0.430 0.000 0.746 276 E HN 0.786 nan 8.360 nan 0.000 0.452 277 T N -1.251 113.225 114.554 -0.130 0.000 2.915 277 T HA -0.083 4.267 4.350 -0.000 0.000 0.269 277 T C 1.987 176.656 174.700 -0.052 0.000 1.071 277 T CA 1.416 63.466 62.100 -0.084 0.000 1.132 277 T CB -0.395 68.411 68.868 -0.104 0.000 0.878 277 T HN -0.008 nan 8.240 nan 0.000 0.479 278 T N 0.659 115.196 114.554 -0.028 0.000 2.812 278 T HA 0.002 4.352 4.350 -0.000 0.000 0.264 278 T C 1.483 176.188 174.700 0.008 0.000 1.042 278 T CA 1.036 63.130 62.100 -0.010 0.000 1.140 278 T CB -0.594 68.288 68.868 0.024 0.000 0.870 278 T HN 0.435 nan 8.240 nan 0.000 0.445 279 Y N 2.582 122.856 120.300 -0.043 0.000 2.070 279 Y HA -0.212 4.337 4.550 -0.000 0.000 0.280 279 Y C 2.127 178.004 175.900 -0.039 0.000 1.148 279 Y CA 1.470 59.560 58.100 -0.017 0.000 1.125 279 Y CB -0.847 37.623 38.460 0.016 0.000 0.975 279 Y HN 0.254 nan 8.280 nan 0.000 0.492 280 N N -0.958 117.744 118.700 0.002 0.000 2.091 280 N HA -0.285 4.455 4.740 -0.000 0.000 0.193 280 N C 2.080 177.510 175.510 -0.132 0.000 1.021 280 N CA 1.418 54.428 53.050 -0.067 0.000 0.862 280 N CB -0.424 38.048 38.487 -0.024 0.000 1.018 280 N HN 0.295 nan 8.380 nan 0.000 0.429 281 S N 0.687 116.313 115.700 -0.124 0.000 2.353 281 S HA -0.086 4.384 4.470 -0.000 0.000 0.222 281 S C 1.850 176.341 174.600 -0.183 0.000 1.035 281 S CA 0.980 59.102 58.200 -0.129 0.000 1.025 281 S CB -0.242 62.893 63.200 -0.108 0.000 0.902 281 S HN 0.225 nan 8.310 nan 0.000 0.440 282 I N 1.447 121.857 120.570 -0.266 0.000 2.179 282 I HA -0.102 4.068 4.170 -0.000 0.000 0.242 282 I C 1.538 177.478 176.117 -0.294 0.000 1.088 282 I CA 0.962 62.063 61.300 -0.332 0.000 1.357 282 I CB -0.318 37.368 38.000 -0.523 0.000 1.051 282 I HN 0.300 nan 8.210 nan 0.000 0.409 283 M N 1.327 120.699 119.600 -0.381 0.000 3.131 283 M HA 0.033 4.513 4.480 -0.000 0.000 0.213 283 M C 0.946 177.153 176.300 -0.155 0.000 1.307 283 M CA 0.873 56.009 55.300 -0.273 0.000 1.263 283 M CB -0.806 31.570 32.600 -0.373 0.000 1.419 283 M HN 0.248 nan 8.290 nan 0.000 0.446 284 K N -1.171 119.156 120.400 -0.123 0.000 2.585 284 K HA 0.186 4.506 4.320 -0.000 0.000 0.210 284 K C -0.319 176.273 176.600 -0.013 0.000 1.294 284 K CA -0.050 56.204 56.287 -0.054 0.000 1.025 284 K CB 0.922 33.392 32.500 -0.050 0.000 1.076 284 K HN 0.319 nan 8.250 nan 0.000 0.613 285 C N 0.841 120.111 119.300 -0.050 0.000 2.328 285 C HA 0.304 4.764 4.460 -0.000 0.000 0.378 285 C C 0.143 175.123 174.990 -0.018 0.000 1.249 285 C CA -0.603 58.402 59.018 -0.023 0.000 2.204 285 C CB 1.020 28.712 27.740 -0.079 0.000 2.218 285 C HN 0.504 nan 8.230 nan 0.000 0.564 286 D N 0.335 120.727 120.400 -0.013 0.000 2.493 286 D HA -0.004 4.636 4.640 -0.000 0.000 0.240 286 D C 0.982 177.247 176.300 -0.059 0.000 1.142 286 D CA 0.184 54.161 54.000 -0.038 0.000 0.872 286 D CB 0.355 41.123 40.800 -0.054 0.000 1.173 286 D HN 0.502 nan 8.370 nan 0.000 0.467 287 I N 2.850 123.395 120.570 -0.042 0.000 2.208 287 I HA -0.295 3.875 4.170 -0.000 0.000 0.245 287 I C 0.831 176.926 176.117 -0.036 0.000 1.097 287 I CA 1.496 62.778 61.300 -0.030 0.000 1.363 287 I CB 0.070 38.061 38.000 -0.016 0.000 1.051 287 I HN 0.432 nan 8.210 nan 0.000 0.413 288 D N 1.259 121.626 120.400 -0.055 0.000 2.117 288 D HA -0.188 4.452 4.640 -0.000 0.000 0.197 288 D C 2.050 178.296 176.300 -0.090 0.000 0.987 288 D CA 2.128 56.092 54.000 -0.062 0.000 0.829 288 D CB -0.418 40.341 40.800 -0.068 0.000 0.961 288 D HN 0.694 nan 8.370 nan 0.000 0.460 289 I N -1.878 118.598 120.570 -0.157 0.000 3.578 289 I HA 0.121 4.291 4.170 -0.000 0.000 0.295 289 I C 1.830 177.877 176.117 -0.117 0.000 1.280 289 I CA 0.120 61.291 61.300 -0.217 0.000 1.347 289 I CB -0.013 37.707 38.000 -0.466 0.000 1.051 289 I HN -0.263 nan 8.210 nan 0.000 0.460 290 R N 1.849 122.308 120.500 -0.068 0.000 2.159 290 R HA -0.107 4.233 4.340 -0.000 0.000 0.237 290 R C 2.002 178.356 176.300 0.089 0.000 1.131 290 R CA 1.251 57.334 56.100 -0.029 0.000 0.982 290 R CB -0.301 30.013 30.300 0.024 0.000 0.868 290 R HN 0.411 nan 8.270 nan 0.000 0.453 291 K N 1.062 121.522 120.400 0.099 0.000 1.991 291 K HA -0.164 4.156 4.320 -0.000 0.000 0.212 291 K C 1.542 178.213 176.600 0.119 0.000 1.049 291 K CA 1.469 57.837 56.287 0.135 0.000 0.932 291 K CB -0.761 31.779 32.500 0.068 0.000 0.717 291 K HN 0.227 nan 8.250 nan 0.000 0.441 292 D N 1.200 121.633 120.400 0.055 0.000 2.172 292 D HA -0.161 4.479 4.640 -0.000 0.000 0.196 292 D C 2.110 178.433 176.300 0.038 0.000 0.999 292 D CA 0.999 55.027 54.000 0.048 0.000 0.856 292 D CB -0.105 40.715 40.800 0.033 0.000 0.934 292 D HN 0.162 nan 8.370 nan 0.000 0.453 293 L N -0.376 120.840 121.223 -0.011 0.000 2.056 293 L HA -0.183 4.157 4.340 -0.000 0.000 0.207 293 L C 2.517 179.327 176.870 -0.100 0.000 1.078 293 L CA 0.912 55.696 54.840 -0.093 0.000 0.749 293 L CB -0.514 41.421 42.059 -0.207 0.000 0.901 293 L HN 0.039 nan 8.230 nan 0.000 0.433 294 Y N 0.234 120.542 120.300 0.014 0.000 2.145 294 Y HA -0.175 4.374 4.550 -0.000 0.000 0.286 294 Y C 2.541 178.460 175.900 0.032 0.000 1.145 294 Y CA 1.261 59.379 58.100 0.030 0.000 1.148 294 Y CB -0.510 37.971 38.460 0.035 0.000 0.981 294 Y HN 0.104 nan 8.280 nan 0.000 0.507 295 A N -0.673 122.257 122.820 0.183 0.000 2.252 295 A HA 0.033 4.353 4.320 -0.000 0.000 0.207 295 A C 0.614 178.245 177.584 0.079 0.000 1.194 295 A CA 0.500 52.606 52.037 0.115 0.000 0.809 295 A CB -0.427 18.628 19.000 0.093 0.000 0.814 295 A HN 0.369 nan 8.150 nan 0.000 0.482 296 N N 0.857 119.595 118.700 0.063 0.000 2.646 296 N HA 0.058 4.798 4.740 -0.000 0.000 0.303 296 N C -1.324 174.200 175.510 0.024 0.000 1.921 296 N CA -0.188 52.887 53.050 0.042 0.000 0.872 296 N CB 0.358 38.870 38.487 0.041 0.000 1.327 296 N HN 0.192 nan 8.380 nan 0.000 0.492 297 N N 1.079 119.798 118.700 0.033 0.000 2.420 297 N HA 0.200 4.940 4.740 -0.000 0.000 0.249 297 N C -0.827 174.698 175.510 0.026 0.000 1.033 297 N CA -0.003 53.061 53.050 0.023 0.000 0.944 297 N CB 1.117 39.627 38.487 0.038 0.000 1.113 297 N HN -0.091 nan 8.380 nan 0.000 0.502 298 V N 4.875 124.797 119.914 0.012 0.000 2.435 298 V HA 0.417 4.537 4.120 -0.000 0.000 0.290 298 V C 0.289 176.388 176.094 0.009 0.000 1.030 298 V CA -0.643 61.664 62.300 0.012 0.000 0.881 298 V CB 1.558 33.382 31.823 0.002 0.000 0.983 298 V HN 0.542 nan 8.190 nan 0.000 0.445 299 M N 4.666 124.276 119.600 0.017 0.000 2.238 299 M HA 0.577 5.057 4.480 -0.000 0.000 0.350 299 M C -0.154 176.152 176.300 0.009 0.000 1.138 299 M CA -0.031 55.280 55.300 0.018 0.000 1.040 299 M CB 1.480 34.099 32.600 0.032 0.000 1.639 299 M HN 0.782 nan 8.290 nan 0.000 0.451 300 S N 1.463 117.166 115.700 0.005 0.000 2.537 300 S HA 0.966 5.436 4.470 -0.000 0.000 0.270 300 S C -0.461 174.139 174.600 0.001 0.000 1.142 300 S CA -0.065 58.136 58.200 0.002 0.000 0.870 300 S CB 2.390 65.591 63.200 0.002 0.000 1.112 300 S HN 1.333 nan 8.310 nan 0.000 0.466 301 G N 0.442 109.238 108.800 -0.008 0.000 2.428 301 G HA2 0.429 4.389 3.960 -0.000 0.000 0.681 301 G HA3 0.429 4.389 3.960 -0.000 0.000 0.681 301 G C 0.562 175.433 174.900 -0.049 0.000 1.340 301 G CA -0.076 45.017 45.100 -0.011 0.000 0.915 301 G HN 1.632 nan 8.290 nan 0.000 0.645 302 G N -0.450 108.315 108.800 -0.058 0.000 2.491 302 G HA2 0.014 3.974 3.960 -0.000 0.000 0.218 302 G HA3 0.014 3.974 3.960 -0.000 0.000 0.218 302 G C 1.911 176.729 174.900 -0.136 0.000 1.180 302 G CA 2.575 47.611 45.100 -0.107 0.000 0.774 302 G HN 1.974 nan 8.290 nan 0.000 0.562 303 T N -0.147 114.360 114.554 -0.077 0.000 3.227 303 T HA 0.043 4.393 4.350 -0.000 0.000 0.257 303 T C 1.683 176.403 174.700 0.034 0.000 1.162 303 T CA 1.443 63.518 62.100 -0.041 0.000 1.051 303 T CB -0.383 68.529 68.868 0.073 0.000 0.953 303 T HN 0.439 nan 8.240 nan 0.000 0.535 304 T N -1.568 112.976 114.554 -0.015 0.000 3.243 304 T HA 0.398 4.748 4.350 -0.000 0.000 0.264 304 T C 1.104 175.804 174.700 0.001 0.000 1.000 304 T CA -0.622 61.504 62.100 0.042 0.000 0.901 304 T CB -0.180 68.704 68.868 0.028 0.000 1.083 304 T HN 0.126 nan 8.240 nan 0.000 0.559 305 M N 0.295 119.822 119.600 -0.122 0.000 2.333 305 M HA 0.310 4.790 4.480 -0.000 0.000 0.257 305 M C -0.627 175.612 176.300 -0.101 0.000 1.078 305 M CA -0.250 54.965 55.300 -0.141 0.000 1.005 305 M CB -0.109 32.361 32.600 -0.217 0.000 1.444 305 M HN 0.325 nan 8.290 nan 0.000 0.496 306 Y N 2.455 122.782 120.300 0.045 0.000 2.729 306 Y HA 0.055 4.605 4.550 -0.000 0.000 0.331 306 Y C -1.752 174.203 175.900 0.092 0.000 1.208 306 Y CA -1.606 56.541 58.100 0.078 0.000 1.521 306 Y CB -0.802 37.721 38.460 0.105 0.000 1.233 306 Y HN 0.075 nan 8.280 nan 0.000 0.539 307 P HA -0.010 nan 4.420 nan 0.000 0.260 307 P C 0.612 178.030 177.300 0.197 0.000 1.172 307 P CA 1.386 64.586 63.100 0.167 0.000 0.760 307 P CB 0.360 32.146 31.700 0.145 0.000 0.773 308 G N 3.180 112.059 108.800 0.132 0.000 2.225 308 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.264 308 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.264 308 G C 0.568 175.557 174.900 0.148 0.000 1.060 308 G CA 0.213 45.382 45.100 0.115 0.000 0.833 308 G HN 0.593 nan 8.290 nan 0.000 0.498 309 I N -0.699 119.980 120.570 0.181 0.000 2.494 309 I HA 0.345 4.514 4.170 -0.000 0.000 0.250 309 I C 2.692 178.913 176.117 0.173 0.000 1.112 309 I CA 1.660 63.087 61.300 0.212 0.000 1.438 309 I CB -0.119 38.044 38.000 0.273 0.000 1.111 309 I HN 0.308 nan 8.210 nan 0.000 0.431 310 A N 0.466 123.365 122.820 0.131 0.000 1.883 310 A HA -0.293 4.027 4.320 -0.000 0.000 0.217 310 A C 1.900 179.537 177.584 0.088 0.000 1.186 310 A CA 2.433 54.532 52.037 0.103 0.000 0.624 310 A CB -1.021 18.026 19.000 0.078 0.000 0.822 310 A HN 0.493 nan 8.150 nan 0.000 0.444 311 D N -0.956 119.485 120.400 0.069 0.000 2.116 311 D HA -0.190 4.450 4.640 -0.000 0.000 0.193 311 D C 2.123 178.442 176.300 0.032 0.000 0.998 311 D CA 1.756 55.781 54.000 0.041 0.000 0.836 311 D CB -0.204 40.610 40.800 0.024 0.000 0.951 311 D HN 0.446 nan 8.370 nan 0.000 0.449 312 R N 0.047 120.565 120.500 0.030 0.000 2.091 312 R HA -0.073 4.267 4.340 -0.000 0.000 0.238 312 R C 2.038 178.370 176.300 0.052 0.000 1.136 312 R CA 1.276 57.364 56.100 -0.020 0.000 0.959 312 R CB -0.449 29.784 30.300 -0.112 0.000 0.856 312 R HN 0.114 nan 8.270 nan 0.000 0.437 313 M N 0.250 119.936 119.600 0.144 0.000 2.117 313 M HA -0.139 4.341 4.480 -0.000 0.000 0.262 313 M C 2.151 178.523 176.300 0.120 0.000 1.065 313 M CA 1.713 57.116 55.300 0.173 0.000 1.114 313 M CB -0.842 31.858 32.600 0.167 0.000 1.361 313 M HN 0.246 nan 8.290 nan 0.000 0.408 314 Q N 0.667 120.520 119.800 0.088 0.000 2.096 314 Q HA -0.135 4.205 4.340 -0.000 0.000 0.204 314 Q C 1.688 177.718 176.000 0.050 0.000 0.982 314 Q CA 1.818 57.662 55.803 0.068 0.000 0.850 314 Q CB -0.147 28.621 28.738 0.050 0.000 0.901 314 Q HN 0.346 nan 8.270 nan 0.000 0.422 315 K N -0.770 119.646 120.400 0.027 0.000 2.374 315 K HA 0.012 4.332 4.320 -0.000 0.000 0.196 315 K C 1.054 177.649 176.600 -0.009 0.000 1.023 315 K CA -0.004 56.284 56.287 0.001 0.000 1.103 315 K CB 0.440 32.927 32.500 -0.022 0.000 0.848 315 K HN 0.089 nan 8.250 nan 0.000 0.528 316 E N 0.906 121.117 120.200 0.018 0.000 2.022 316 E HA -0.025 4.325 4.350 -0.000 0.000 0.190 316 E C 1.831 178.473 176.600 0.070 0.000 0.973 316 E CA 0.880 57.292 56.400 0.020 0.000 0.816 316 E CB -0.112 29.621 29.700 0.056 0.000 0.781 316 E HN 0.219 nan 8.360 nan 0.000 0.456 317 I N 1.509 122.156 120.570 0.129 0.000 2.335 317 I HA -0.246 3.924 4.170 -0.000 0.000 0.251 317 I C 2.138 178.308 176.117 0.088 0.000 1.129 317 I CA 1.308 62.702 61.300 0.157 0.000 1.402 317 I CB -0.879 37.276 38.000 0.260 0.000 1.069 317 I HN 0.020 nan 8.210 nan 0.000 0.424 318 T N 1.265 115.853 114.554 0.057 0.000 2.718 318 T HA -0.330 4.020 4.350 -0.000 0.000 0.266 318 T C 2.069 176.755 174.700 -0.024 0.000 1.033 318 T CA 1.842 63.946 62.100 0.006 0.000 1.151 318 T CB -0.525 68.344 68.868 0.001 0.000 0.853 318 T HN 0.595 nan 8.240 nan 0.000 0.466 319 A N 0.599 123.403 122.820 -0.026 0.000 1.929 319 A HA 0.170 4.490 4.320 -0.000 0.000 0.216 319 A C 2.286 179.805 177.584 -0.109 0.000 1.176 319 A CA 1.032 53.037 52.037 -0.053 0.000 0.628 319 A CB -0.517 18.459 19.000 -0.039 0.000 0.816 319 A HN 0.505 nan 8.150 nan 0.000 0.444 320 L N -1.016 120.104 121.223 -0.172 0.000 2.354 320 L HA 0.221 4.561 4.340 -0.000 0.000 0.212 320 L C 1.574 178.205 176.870 -0.398 0.000 1.091 320 L CA 0.105 54.667 54.840 -0.463 0.000 0.828 320 L CB -0.330 41.245 42.059 -0.806 0.000 0.973 320 L HN 0.354 nan 8.230 nan 0.000 0.461 321 A N 1.126 123.907 122.820 -0.064 0.000 2.448 321 A HA 0.259 4.579 4.320 -0.000 0.000 0.239 321 A C -2.067 175.493 177.584 -0.041 0.000 1.080 321 A CA -0.939 51.127 52.037 0.049 0.000 0.779 321 A CB -0.732 18.198 19.000 -0.117 0.000 1.026 321 A HN -0.022 nan 8.150 nan 0.000 0.499 322 P HA -0.032 nan 4.420 nan 0.000 0.265 322 P C 0.946 178.196 177.300 -0.082 0.000 1.187 322 P CA 0.442 63.508 63.100 -0.056 0.000 0.766 322 P CB 0.611 32.270 31.700 -0.069 0.000 0.820 323 S N 1.930 117.598 115.700 -0.053 0.000 2.413 323 S HA -0.158 4.312 4.470 -0.000 0.000 0.237 323 S C 0.881 175.449 174.600 -0.054 0.000 1.044 323 S CA 1.983 60.154 58.200 -0.048 0.000 1.024 323 S CB -0.807 62.374 63.200 -0.033 0.000 0.829 323 S HN 0.722 nan 8.310 nan 0.000 0.475 324 T N -0.252 114.266 114.554 -0.061 0.000 3.427 324 T HA 0.642 4.992 4.350 -0.000 0.000 0.306 324 T C -0.619 174.030 174.700 -0.085 0.000 1.733 324 T CA -0.592 61.473 62.100 -0.058 0.000 1.599 324 T CB 0.500 69.344 68.868 -0.039 0.000 0.964 324 T HN 0.213 nan 8.240 nan 0.000 0.701 325 M N 1.585 121.110 119.600 -0.125 0.000 2.598 325 M HA 0.526 5.006 4.480 -0.000 0.000 0.317 325 M C -0.836 175.391 176.300 -0.122 0.000 1.179 325 M CA -0.633 54.552 55.300 -0.192 0.000 0.936 325 M CB 1.921 34.257 32.600 -0.439 0.000 1.713 325 M HN 0.095 nan 8.290 nan 0.000 0.460 326 K N 4.156 124.510 120.400 -0.077 0.000 2.206 326 K HA 0.425 4.745 4.320 -0.000 0.000 0.268 326 K C -1.386 175.251 176.600 0.062 0.000 1.111 326 K CA -0.059 56.228 56.287 0.001 0.000 0.955 326 K CB -0.276 32.238 32.500 0.023 0.000 1.406 326 K HN 0.582 nan 8.250 nan 0.000 0.427 327 I N 2.874 123.482 120.570 0.063 0.000 2.325 327 I HA 0.220 4.390 4.170 -0.000 0.000 0.291 327 I C 0.059 176.237 176.117 0.101 0.000 1.019 327 I CA -0.224 61.156 61.300 0.134 0.000 1.302 327 I CB 0.807 38.883 38.000 0.126 0.000 1.401 327 I HN 0.268 nan 8.210 nan 0.000 0.485 328 K N 7.019 127.485 120.400 0.111 0.000 2.482 328 K HA 0.687 5.007 4.320 -0.000 0.000 0.251 328 K C -1.623 175.023 176.600 0.076 0.000 0.936 328 K CA -0.628 55.707 56.287 0.080 0.000 0.791 328 K CB 1.853 34.395 32.500 0.069 0.000 1.213 328 K HN 0.539 nan 8.250 nan 0.000 0.428 329 I N 5.450 126.059 120.570 0.065 0.000 2.478 329 I HA 0.343 4.513 4.170 -0.000 0.000 0.287 329 I C -0.930 175.217 176.117 0.050 0.000 1.042 329 I CA -0.568 60.768 61.300 0.061 0.000 1.067 329 I CB 1.739 39.782 38.000 0.072 0.000 1.233 329 I HN 0.487 nan 8.210 nan 0.000 0.431 330 I N 6.303 126.900 120.570 0.044 0.000 2.339 330 I HA 0.636 4.806 4.170 -0.000 0.000 0.290 330 I C 0.100 176.238 176.117 0.034 0.000 0.994 330 I CA -0.228 61.094 61.300 0.037 0.000 1.191 330 I CB 1.694 39.715 38.000 0.033 0.000 1.343 330 I HN 0.596 nan 8.210 nan 0.000 0.458 331 A N 7.642 130.481 122.820 0.033 0.000 2.763 331 A HA 0.701 5.021 4.320 -0.000 0.000 0.325 331 A C -2.653 174.944 177.584 0.022 0.000 1.209 331 A CA -1.372 50.682 52.037 0.029 0.000 0.764 331 A CB -0.070 18.952 19.000 0.038 0.000 1.120 331 A HN 0.388 nan 8.150 nan 0.000 0.463 332 P HA 0.247 nan 4.420 nan 0.000 0.271 332 P C -2.067 175.238 177.300 0.009 0.000 1.216 332 P CA -1.142 61.969 63.100 0.019 0.000 0.776 332 P CB 0.646 32.361 31.700 0.026 0.000 0.881 333 P HA -0.176 nan 4.420 nan 0.000 0.218 333 P C 0.728 178.016 177.300 -0.021 0.000 1.148 333 P CA 1.364 64.461 63.100 -0.005 0.000 0.822 333 P CB -0.133 31.568 31.700 0.002 0.000 0.784 334 E N 0.266 120.464 120.200 -0.003 0.000 2.485 334 E HA -0.110 4.240 4.350 -0.000 0.000 0.194 334 E C 1.497 178.084 176.600 -0.022 0.000 1.098 334 E CA 0.087 56.484 56.400 -0.005 0.000 0.878 334 E CB -1.125 28.606 29.700 0.051 0.000 0.939 334 E HN 0.343 nan 8.360 nan 0.000 0.503 335 R N 0.977 121.457 120.500 -0.032 0.000 2.377 335 R HA 0.008 4.348 4.340 -0.000 0.000 0.207 335 R C 1.473 177.727 176.300 -0.077 0.000 1.075 335 R CA 0.436 56.521 56.100 -0.025 0.000 1.035 335 R CB -0.116 30.175 30.300 -0.014 0.000 0.857 335 R HN -0.066 nan 8.270 nan 0.000 0.475 336 K N 0.836 121.119 120.400 -0.197 0.000 2.063 336 K HA -0.145 4.175 4.320 -0.000 0.000 0.208 336 K C 0.149 176.566 176.600 -0.305 0.000 1.048 336 K CA 1.366 57.426 56.287 -0.380 0.000 0.928 336 K CB -0.014 32.064 32.500 -0.704 0.000 0.713 336 K HN 0.340 nan 8.250 nan 0.000 0.442 337 Y N -0.194 120.117 120.300 0.019 0.000 2.736 337 Y HA 0.232 4.782 4.550 -0.000 0.000 0.293 337 Y C 1.503 177.471 175.900 0.114 0.000 1.062 337 Y CA -0.738 57.399 58.100 0.061 0.000 1.247 337 Y CB 0.208 38.687 38.460 0.032 0.000 1.200 337 Y HN -0.094 nan 8.280 nan 0.000 0.552 338 S N -0.517 115.285 115.700 0.171 0.000 2.419 338 S HA -0.114 4.356 4.470 -0.000 0.000 0.233 338 S C 1.950 176.620 174.600 0.117 0.000 1.016 338 S CA 1.549 59.823 58.200 0.123 0.000 0.974 338 S CB -0.074 63.159 63.200 0.055 0.000 0.786 338 S HN 0.308 nan 8.310 nan 0.000 0.492 339 V N -0.257 119.734 119.914 0.130 0.000 2.346 339 V HA -0.064 4.056 4.120 -0.000 0.000 0.244 339 V C 1.823 177.966 176.094 0.082 0.000 1.037 339 V CA 1.604 63.946 62.300 0.071 0.000 1.029 339 V CB -0.795 31.065 31.823 0.063 0.000 0.663 339 V HN 0.717 nan 8.190 nan 0.000 0.454 340 W N 0.907 122.217 121.300 0.016 0.000 2.329 340 W HA -0.221 4.439 4.660 -0.000 0.000 0.324 340 W C 2.286 178.803 176.519 -0.003 0.000 1.222 340 W CA 2.242 59.580 57.345 -0.012 0.000 1.270 340 W CB -0.407 29.029 29.460 -0.040 0.000 1.167 340 W HN 0.152 nan 8.180 nan 0.000 0.467 341 I N 0.778 121.598 120.570 0.417 0.000 2.147 341 I HA -0.384 3.786 4.170 -0.000 0.000 0.245 341 I C 2.522 178.623 176.117 -0.027 0.000 1.059 341 I CA 1.903 63.361 61.300 0.262 0.000 1.320 341 I CB -1.377 36.786 38.000 0.271 0.000 1.021 341 I HN 0.289 nan 8.210 nan 0.000 0.415 342 G N -0.043 108.735 108.800 -0.037 0.000 2.422 342 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.218 342 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.218 342 G C 1.665 176.453 174.900 -0.187 0.000 1.140 342 G CA 0.768 45.827 45.100 -0.069 0.000 0.775 342 G HN 0.528 nan 8.290 nan 0.000 0.545 343 G N 0.545 109.157 108.800 -0.314 0.000 2.404 343 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.215 343 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.215 343 G C 2.092 176.685 174.900 -0.513 0.000 1.174 343 G CA 1.570 46.417 45.100 -0.423 0.000 0.780 343 G HN 0.508 nan 8.290 nan 0.000 0.537 344 S N 0.297 115.565 115.700 -0.719 0.000 2.370 344 S HA -0.121 4.349 4.470 -0.000 0.000 0.226 344 S C 2.407 176.829 174.600 -0.295 0.000 1.033 344 S CA 1.337 59.178 58.200 -0.598 0.000 1.011 344 S CB -0.310 62.400 63.200 -0.818 0.000 0.852 344 S HN 0.356 nan 8.310 nan 0.000 0.457 345 I N 0.833 121.256 120.570 -0.245 0.000 2.076 345 I HA -0.183 3.987 4.170 -0.000 0.000 0.237 345 I C 2.433 178.404 176.117 -0.244 0.000 1.059 345 I CA 1.426 62.624 61.300 -0.169 0.000 1.317 345 I CB -0.474 37.457 38.000 -0.115 0.000 1.037 345 I HN 0.343 nan 8.210 nan 0.000 0.398 346 L N 1.146 122.150 121.223 -0.365 0.000 2.013 346 L HA -0.225 4.115 4.340 -0.000 0.000 0.212 346 L C 2.319 178.732 176.870 -0.762 0.000 1.073 346 L CA 2.388 56.842 54.840 -0.643 0.000 0.753 346 L CB -0.716 40.866 42.059 -0.795 0.000 0.890 346 L HN 0.239 nan 8.230 nan 0.000 0.432 347 A N -1.863 120.648 122.820 -0.515 0.000 2.206 347 A HA 0.004 4.324 4.320 -0.000 0.000 0.211 347 A C 2.195 179.889 177.584 0.185 0.000 1.158 347 A CA 1.084 53.046 52.037 -0.125 0.000 0.761 347 A CB -0.630 18.371 19.000 0.002 0.000 0.801 347 A HN 0.643 nan 8.150 nan 0.000 0.473 348 S N -1.272 114.449 115.700 0.035 0.000 2.497 348 S HA 0.293 4.763 4.470 -0.000 0.000 0.218 348 S C 0.443 175.092 174.600 0.083 0.000 1.023 348 S CA -0.297 57.952 58.200 0.081 0.000 0.913 348 S CB -0.405 62.813 63.200 0.030 0.000 0.800 348 S HN 0.309 nan 8.310 nan 0.000 0.505 349 L N 3.204 124.457 121.223 0.049 0.000 2.385 349 L HA 0.260 4.600 4.340 -0.000 0.000 0.281 349 L C 0.896 177.831 176.870 0.108 0.000 1.106 349 L CA -0.292 54.574 54.840 0.044 0.000 0.856 349 L CB 0.737 42.783 42.059 -0.022 0.000 1.186 349 L HN 0.195 nan 8.230 nan 0.000 0.453 350 S N 0.407 116.154 115.700 0.079 0.000 2.461 350 S HA -0.213 4.257 4.470 -0.000 0.000 0.246 350 S C 1.819 176.462 174.600 0.070 0.000 1.007 350 S CA 1.725 59.970 58.200 0.076 0.000 0.976 350 S CB -0.405 62.820 63.200 0.042 0.000 0.763 350 S HN 0.940 nan 8.310 nan 0.000 0.508 351 T N -0.652 113.940 114.554 0.065 0.000 2.896 351 T HA 0.026 4.376 4.350 -0.000 0.000 0.263 351 T C 1.470 176.211 174.700 0.069 0.000 1.050 351 T CA 0.557 62.684 62.100 0.046 0.000 1.140 351 T CB -0.596 68.282 68.868 0.017 0.000 0.877 351 T HN 0.385 nan 8.240 nan 0.000 0.457 352 F N 2.532 122.446 119.950 -0.060 0.000 2.365 352 F HA 0.037 4.564 4.527 -0.000 0.000 0.300 352 F C 2.340 178.144 175.800 0.005 0.000 1.090 352 F CA 0.546 58.480 58.000 -0.110 0.000 1.408 352 F CB -0.518 38.350 39.000 -0.219 0.000 1.060 352 F HN -0.024 nan 8.300 nan 0.000 0.534 353 Q N 0.475 120.302 119.800 0.045 0.000 2.315 353 Q HA -0.274 4.066 4.340 -0.000 0.000 0.213 353 Q C 1.949 177.987 176.000 0.063 0.000 0.994 353 Q CA 1.730 57.614 55.803 0.135 0.000 0.906 353 Q CB -0.564 28.230 28.738 0.093 0.000 0.918 353 Q HN 0.552 nan 8.270 nan 0.000 0.427 354 Q N -0.642 119.103 119.800 -0.092 0.000 2.096 354 Q HA 0.072 4.412 4.340 -0.000 0.000 0.197 354 Q C 2.011 177.931 176.000 -0.133 0.000 0.964 354 Q CA 0.563 56.323 55.803 -0.073 0.000 0.838 354 Q CB -0.280 28.423 28.738 -0.059 0.000 0.906 354 Q HN 0.409 nan 8.270 nan 0.000 0.444 355 M N -0.439 118.928 119.600 -0.390 0.000 2.530 355 M HA -0.142 4.338 4.480 -0.000 0.000 0.261 355 M C -0.044 176.119 176.300 -0.228 0.000 1.067 355 M CA 0.589 55.662 55.300 -0.379 0.000 1.071 355 M CB -0.542 31.726 32.600 -0.552 0.000 1.405 355 M HN 0.135 nan 8.290 nan 0.000 0.478 356 W N 0.782 121.877 121.300 -0.342 0.000 2.042 356 W HA 0.155 4.815 4.660 0.000 0.000 0.358 356 W C 0.305 176.864 176.519 0.066 0.000 1.325 356 W CA -0.319 56.993 57.345 -0.054 0.000 1.311 356 W CB 0.104 29.515 29.460 -0.080 0.000 1.210 356 W HN -0.071 nan 8.180 nan 0.000 0.620 357 I N 1.893 122.735 120.570 0.454 0.000 2.359 357 I HA 0.181 4.351 4.170 -0.000 0.000 0.294 357 I C 0.357 176.703 176.117 0.381 0.000 0.987 357 I CA -0.616 60.907 61.300 0.373 0.000 1.225 357 I CB 0.810 39.088 38.000 0.463 0.000 1.366 357 I HN 0.269 nan 8.210 nan 0.000 0.466 358 T N 4.242 118.911 114.554 0.192 0.000 2.816 358 T HA 0.122 4.472 4.350 -0.000 0.000 0.282 358 T C 1.014 175.686 174.700 -0.045 0.000 0.993 358 T CA -0.650 61.508 62.100 0.096 0.000 0.994 358 T CB 1.534 70.418 68.868 0.026 0.000 1.025 358 T HN 0.464 nan 8.240 nan 0.000 0.529 359 K N 0.542 120.906 120.400 -0.061 0.000 1.973 359 K HA -0.091 4.229 4.320 -0.000 0.000 0.212 359 K C 2.445 178.929 176.600 -0.193 0.000 1.047 359 K CA 1.586 57.754 56.287 -0.199 0.000 0.937 359 K CB -0.503 31.966 32.500 -0.051 0.000 0.721 359 K HN 0.558 nan 8.250 nan 0.000 0.440 360 Q N 0.273 120.015 119.800 -0.096 0.000 2.096 360 Q HA -0.250 4.090 4.340 -0.000 0.000 0.208 360 Q C 2.069 178.015 176.000 -0.090 0.000 0.993 360 Q CA 2.161 57.918 55.803 -0.076 0.000 0.862 360 Q CB -0.199 28.510 28.738 -0.048 0.000 0.915 360 Q HN 0.463 nan 8.270 nan 0.000 0.416 361 E N -0.563 119.588 120.200 -0.081 0.000 2.130 361 E HA -0.238 4.112 4.350 -0.000 0.000 0.196 361 E C 1.724 178.270 176.600 -0.091 0.000 0.998 361 E CA 1.323 57.686 56.400 -0.062 0.000 0.806 361 E CB -0.217 29.477 29.700 -0.010 0.000 0.738 361 E HN 0.404 nan 8.360 nan 0.000 0.459 362 Y N 1.747 121.851 120.300 -0.327 0.000 2.263 362 Y HA -0.173 4.377 4.550 -0.000 0.000 0.292 362 Y C 1.618 177.380 175.900 -0.230 0.000 1.130 362 Y CA 1.535 59.422 58.100 -0.355 0.000 1.179 362 Y CB 0.134 38.093 38.460 -0.835 0.000 0.998 362 Y HN -0.055 nan 8.280 nan 0.000 0.532 363 D N 0.136 120.430 120.400 -0.176 0.000 2.103 363 D HA -0.137 4.503 4.640 -0.000 0.000 0.199 363 D C 1.897 178.092 176.300 -0.175 0.000 0.978 363 D CA 1.656 55.561 54.000 -0.158 0.000 0.829 363 D CB -0.222 40.537 40.800 -0.068 0.000 0.981 363 D HN 0.419 nan 8.370 nan 0.000 0.464 364 E N -0.098 120.021 120.200 -0.134 0.000 2.216 364 E HA 0.068 4.418 4.350 -0.000 0.000 0.192 364 E C 1.695 178.224 176.600 -0.119 0.000 0.988 364 E CA 0.728 57.065 56.400 -0.106 0.000 0.834 364 E CB 0.169 29.826 29.700 -0.072 0.000 0.772 364 E HN 0.206 nan 8.360 nan 0.000 0.479 365 A N -0.161 122.569 122.820 -0.150 0.000 1.922 365 A HA 0.576 4.896 4.320 -0.000 0.000 0.216 365 A C 1.186 178.655 177.584 -0.192 0.000 1.370 365 A CA 1.046 53.002 52.037 -0.135 0.000 0.627 365 A CB -0.175 18.766 19.000 -0.097 0.000 1.060 365 A HN 0.326 nan 8.150 nan 0.000 0.487 366 G N -2.549 106.058 108.800 -0.322 0.000 2.352 366 G HA2 0.304 4.264 3.960 -0.000 0.000 0.283 366 G HA3 0.304 4.264 3.960 -0.000 0.000 0.283 366 G C -2.807 171.810 174.900 -0.472 0.000 1.308 366 G CA 0.118 44.979 45.100 -0.399 0.000 0.892 366 G HN 0.090 nan 8.290 nan 0.000 0.504 367 P HA 0.091 nan 4.420 nan 0.000 0.245 367 P C 1.447 178.762 177.300 0.026 0.000 1.206 367 P CA 1.552 64.691 63.100 0.064 0.000 0.781 367 P CB 0.268 32.036 31.700 0.113 0.000 0.994 368 S N -0.652 115.025 115.700 -0.038 0.000 2.496 368 S HA -0.032 4.438 4.470 -0.000 0.000 0.224 368 S C 1.841 176.411 174.600 -0.049 0.000 0.996 368 S CA -0.030 58.145 58.200 -0.041 0.000 0.927 368 S CB -1.357 61.877 63.200 0.057 0.000 0.774 368 S HN -0.022 nan 8.310 nan 0.000 0.524 369 I N 1.926 122.489 120.570 -0.012 0.000 2.381 369 I HA -0.154 4.016 4.170 -0.000 0.000 0.255 369 I C 2.158 178.281 176.117 0.009 0.000 1.140 369 I CA 0.873 62.185 61.300 0.021 0.000 1.404 369 I CB -0.230 37.802 38.000 0.053 0.000 1.075 369 I HN 0.278 nan 8.210 nan 0.000 0.433 370 V N 0.129 120.008 119.914 -0.059 0.000 2.719 370 V HA -0.218 3.902 4.120 -0.000 0.000 0.252 370 V C 2.338 178.356 176.094 -0.126 0.000 1.065 370 V CA 1.638 63.867 62.300 -0.118 0.000 1.086 370 V CB -0.870 30.870 31.823 -0.139 0.000 0.700 370 V HN 0.513 nan 8.190 nan 0.000 0.467 371 H N 0.150 119.231 119.070 0.019 0.000 2.423 371 H HA -0.019 4.537 4.556 0.000 0.000 0.297 371 H C 2.479 177.819 175.328 0.020 0.000 1.075 371 H CA 1.601 57.659 56.048 0.017 0.000 1.342 371 H CB 0.030 29.809 29.762 0.028 0.000 1.395 371 H HN 0.424 nan 8.280 nan 0.000 0.530 372 R N 0.530 121.103 120.500 0.122 0.000 2.048 372 R HA 0.020 4.360 4.340 -0.000 0.000 0.224 372 R C 2.125 178.462 176.300 0.062 0.000 1.163 372 R CA 0.644 56.797 56.100 0.089 0.000 0.956 372 R CB 0.091 30.435 30.300 0.072 0.000 0.849 372 R HN 0.032 nan 8.270 nan 0.000 0.435 373 K N -0.472 119.950 120.400 0.036 0.000 2.525 373 K HA 0.071 4.391 4.320 -0.000 0.000 0.192 373 K C -0.495 176.111 176.600 0.010 0.000 1.029 373 K CA 0.056 56.370 56.287 0.045 0.000 1.029 373 K CB 0.266 32.803 32.500 0.062 0.000 0.814 373 K HN 0.180 nan 8.250 nan 0.000 0.503 374 C N 0.000 119.236 119.300 -0.106 0.000 2.653 374 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 374 C CA 0.000 58.841 59.018 -0.295 0.000 1.963 374 C CB 0.000 27.332 27.740 -0.681 0.000 2.134 374 C HN 0.000 nan 8.230 nan 0.000 0.568