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 1jvb_1_A DATA FIRST_RESID 2 DATA SEQUENCE RAVRLVEIGK PLSLQEIGVP KPKGPQVLIK VEAAGVCHSD VHXRQGRFGN DATA SEQUENCE LRIVEDLGVK LPVTLGHEIA GKIEEVGDEV VGYSKGDLVA VNPWQGEGNC DATA SEQUENCE YYCRIGEEHL CDSPRWLGIN FDGAYAEYVI VPHYKYXYKL RRLNAVEAAP DATA SEQUENCE LTCSGITTYR AVRKASLDPT KTLLVVGAGG GLGTXAVQIA KAVSGATIIG DATA SEQUENCE VDVREEAVEA AKRAGADYVI NASMQDPLAE IRRITESKGV DAVIDLNNSE DATA SEQUENCE KTLSVYPKAL AKQGKYVXVG LFGADLHYHA PLITLSEIQF VGSLVGNQSD DATA SEQUENCE FLGIXRLAEA GKVKPXITKT XKLEEANEAI DNLENFKAIG RQVLIP 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.328 176.300 0.047 0.000 0.893 2 R CA 0.000 56.123 56.100 0.039 0.000 0.921 2 R CB 0.000 30.310 30.300 0.017 0.000 0.687 3 A N 1.773 124.622 122.820 0.050 0.000 2.488 3 A HA 0.605 4.931 4.320 0.010 0.000 0.295 3 A C -1.244 176.386 177.584 0.076 0.000 1.045 3 A CA -0.616 51.462 52.037 0.068 0.000 0.703 3 A CB 1.988 21.027 19.000 0.065 0.000 1.271 3 A HN 0.260 nan 8.150 nan 0.000 0.400 4 V N 3.445 123.430 119.914 0.120 0.000 2.370 4 V HA 0.594 4.720 4.120 0.010 0.000 0.279 4 V C 0.158 176.346 176.094 0.157 0.000 1.029 4 V CA -0.206 62.175 62.300 0.135 0.000 0.870 4 V CB 1.055 32.970 31.823 0.154 0.000 0.984 4 V HN 0.953 nan 8.190 nan 0.000 0.451 5 R N 3.752 124.312 120.500 0.100 0.000 2.837 5 R HA 0.622 4.968 4.340 0.010 0.000 0.271 5 R C -1.399 174.938 176.300 0.061 0.000 0.993 5 R CA -1.183 54.958 56.100 0.069 0.000 0.931 5 R CB 2.030 32.357 30.300 0.045 0.000 1.206 5 R HN 0.488 nan 8.270 nan 0.000 0.474 6 L N 2.091 123.342 121.223 0.047 0.000 2.315 6 L HA 0.172 4.518 4.340 0.010 0.000 0.283 6 L C 0.008 176.899 176.870 0.035 0.000 1.089 6 L CA 0.409 55.277 54.840 0.046 0.000 0.833 6 L CB 1.318 43.405 42.059 0.047 0.000 1.170 6 L HN 0.623 nan 8.230 nan 0.000 0.442 7 V N 3.764 123.698 119.914 0.034 0.000 3.379 7 V HA 0.289 4.415 4.120 0.010 0.000 0.249 7 V C 0.409 176.518 176.094 0.024 0.000 1.184 7 V CA 0.270 62.585 62.300 0.026 0.000 1.106 7 V CB -0.012 31.826 31.823 0.024 0.000 0.826 7 V HN 0.845 nan 8.190 nan 0.000 0.465 8 E N 0.263 120.479 120.200 0.028 0.000 2.343 8 E HA 0.331 4.687 4.350 0.010 0.000 0.288 8 E C -1.290 175.329 176.600 0.032 0.000 0.907 8 E CA -0.552 55.864 56.400 0.027 0.000 0.792 8 E CB 1.741 31.455 29.700 0.022 0.000 1.275 8 E HN 0.279 nan 8.360 nan 0.000 0.402 9 I N 3.852 124.444 120.570 0.036 0.000 2.598 9 I HA 0.221 4.397 4.170 0.010 0.000 0.284 9 I C 1.310 177.447 176.117 0.033 0.000 1.140 9 I CA 1.493 62.818 61.300 0.041 0.000 1.420 9 I CB 0.565 38.594 38.000 0.048 0.000 1.387 9 I HN 0.984 nan 8.210 nan 0.000 0.553 10 G N 3.185 112.003 108.800 0.031 0.000 2.211 10 G HA2 -0.162 3.804 3.960 0.010 0.000 0.201 10 G HA3 -0.162 3.804 3.960 0.010 0.000 0.201 10 G C 0.076 174.989 174.900 0.020 0.000 0.997 10 G CA 0.054 45.168 45.100 0.024 0.000 0.652 10 G HN 0.851 nan 8.290 nan 0.000 0.500 11 K N 0.763 121.177 120.400 0.023 0.000 2.350 11 K HA 0.961 5.287 4.320 0.010 0.000 0.241 11 K C -2.444 174.169 176.600 0.022 0.000 0.994 11 K CA -1.044 55.255 56.287 0.020 0.000 0.839 11 K CB 1.270 33.782 32.500 0.020 0.000 1.244 11 K HN 0.241 nan 8.250 nan 0.000 0.443 12 P HA 0.359 nan 4.420 nan 0.000 0.277 12 P C -0.350 176.969 177.300 0.032 0.000 1.271 12 P CA -0.626 62.487 63.100 0.022 0.000 0.795 12 P CB 0.311 32.019 31.700 0.013 0.000 1.101 13 L N 0.183 121.433 121.223 0.045 0.000 2.483 13 L HA 0.131 4.477 4.340 0.010 0.000 0.276 13 L C 1.137 178.036 176.870 0.048 0.000 1.213 13 L CA 0.402 55.280 54.840 0.063 0.000 0.843 13 L CB 0.091 42.212 42.059 0.104 0.000 1.107 13 L HN 0.409 nan 8.230 nan 0.000 0.487 14 S N 2.713 118.442 115.700 0.048 0.000 2.454 14 S HA 0.461 4.937 4.470 0.010 0.000 0.306 14 S C -0.668 173.956 174.600 0.040 0.000 1.100 14 S CA -0.807 57.414 58.200 0.036 0.000 1.087 14 S CB 1.253 64.471 63.200 0.029 0.000 1.019 14 S HN 0.397 nan 8.310 nan 0.000 0.480 15 L N 5.684 126.924 121.223 0.029 0.000 2.319 15 L HA 0.474 4.820 4.340 0.010 0.000 0.280 15 L C -0.276 176.609 176.870 0.025 0.000 1.099 15 L CA 0.807 55.663 54.840 0.027 0.000 0.828 15 L CB 0.495 42.562 42.059 0.015 0.000 1.150 15 L HN 0.719 nan 8.230 nan 0.000 0.442 16 Q N 2.943 122.761 119.800 0.030 0.000 2.458 16 Q HA 0.462 4.808 4.340 0.010 0.000 0.282 16 Q C -1.257 174.760 176.000 0.028 0.000 1.106 16 Q CA -0.930 54.889 55.803 0.026 0.000 0.814 16 Q CB 2.315 31.069 28.738 0.026 0.000 1.425 16 Q HN 0.544 nan 8.270 nan 0.000 0.437 17 E N 2.169 122.383 120.200 0.024 0.000 2.114 17 E HA 0.431 4.787 4.350 0.010 0.000 0.266 17 E C -1.299 175.316 176.600 0.025 0.000 0.896 17 E CA -0.374 56.042 56.400 0.027 0.000 0.750 17 E CB 0.475 30.188 29.700 0.021 0.000 1.121 17 E HN 0.549 nan 8.360 nan 0.000 0.413 18 I N 0.364 120.954 120.570 0.032 0.000 3.108 18 I HA 0.856 5.032 4.170 0.010 0.000 0.312 18 I C 0.564 176.697 176.117 0.027 0.000 1.095 18 I CA -1.650 59.666 61.300 0.026 0.000 1.000 18 I CB 1.831 39.846 38.000 0.025 0.000 1.229 18 I HN 0.493 nan 8.210 nan 0.000 0.454 19 G N 1.528 110.336 108.800 0.014 0.000 2.544 19 G HA2 0.431 4.397 3.960 0.010 0.000 0.242 19 G HA3 0.431 4.397 3.960 0.010 0.000 0.242 19 G C -0.348 174.555 174.900 0.005 0.000 1.247 19 G CA -0.421 44.681 45.100 0.004 0.000 0.840 19 G HN 0.477 nan 8.290 nan 0.000 0.578 20 V N 3.570 123.470 119.914 -0.023 0.000 2.461 20 V HA 0.183 4.309 4.120 0.010 0.000 0.275 20 V C -1.458 174.597 176.094 -0.064 0.000 1.047 20 V CA -1.070 61.195 62.300 -0.058 0.000 0.955 20 V CB 0.941 32.641 31.823 -0.205 0.000 0.988 20 V HN 0.633 nan 8.190 nan 0.000 0.471 21 P HA 0.287 nan 4.420 nan 0.000 0.269 21 P C -0.752 176.518 177.300 -0.050 0.000 1.215 21 P CA -0.560 62.523 63.100 -0.029 0.000 0.780 21 P CB 0.505 32.204 31.700 -0.001 0.000 0.898 22 K N 2.943 123.320 120.400 -0.038 0.000 2.339 22 K HA 0.381 4.707 4.320 0.010 0.000 0.264 22 K C -2.413 174.174 176.600 -0.022 0.000 0.986 22 K CA -2.399 53.864 56.287 -0.041 0.000 0.866 22 K CB 0.251 32.729 32.500 -0.037 0.000 1.103 22 K HN 0.290 nan 8.250 nan 0.000 0.441 23 P HA 0.145 nan 4.420 nan 0.000 0.275 23 P C -1.280 176.017 177.300 -0.006 0.000 1.227 23 P CA -0.240 62.858 63.100 -0.004 0.000 0.781 23 P CB 0.807 32.506 31.700 -0.002 0.000 0.906 24 K N 0.941 121.344 120.400 0.004 0.000 2.443 24 K HA 0.611 4.937 4.320 0.010 0.000 0.251 24 K C 0.467 177.072 176.600 0.008 0.000 0.972 24 K CA -0.307 55.981 56.287 0.002 0.000 0.833 24 K CB 1.420 33.923 32.500 0.006 0.000 1.317 24 K HN 0.588 nan 8.250 nan 0.000 0.441 25 G N 2.054 110.856 108.800 0.003 0.000 2.591 25 G HA2 -0.297 3.669 3.960 0.010 0.000 0.298 25 G HA3 -0.297 3.669 3.960 0.010 0.000 0.298 25 G C -1.537 173.362 174.900 -0.001 0.000 1.195 25 G CA 0.279 45.385 45.100 0.010 0.000 0.989 25 G HN 0.618 nan 8.290 nan 0.000 0.551 26 P HA 0.136 nan 4.420 nan 0.000 0.255 26 P C 0.491 177.806 177.300 0.024 0.000 1.248 26 P CA 0.403 63.500 63.100 -0.005 0.000 0.807 26 P CB 0.093 31.615 31.700 -0.297 0.000 1.150 27 Q N -0.036 119.779 119.800 0.024 0.000 2.421 27 Q HA 0.352 4.698 4.340 0.010 0.000 0.255 27 Q C -0.332 175.684 176.000 0.026 0.000 1.013 27 Q CA -0.053 55.775 55.803 0.043 0.000 0.895 27 Q CB 1.063 29.829 28.738 0.045 0.000 1.271 27 Q HN -0.087 nan 8.270 nan 0.000 0.460 28 V N 2.209 122.142 119.914 0.030 0.000 2.709 28 V HA 0.307 4.433 4.120 0.010 0.000 0.308 28 V C -1.056 175.052 176.094 0.025 0.000 1.062 28 V CA -0.850 61.455 62.300 0.009 0.000 0.901 28 V CB 1.834 33.645 31.823 -0.021 0.000 1.003 28 V HN 0.536 nan 8.190 nan 0.000 0.425 29 L N 5.928 127.167 121.223 0.027 0.000 2.264 29 L HA 0.600 4.946 4.340 0.010 0.000 0.289 29 L C -0.642 176.284 176.870 0.093 0.000 1.044 29 L CA 0.225 55.098 54.840 0.056 0.000 0.807 29 L CB 0.803 42.874 42.059 0.020 0.000 1.192 29 L HN 0.419 nan 8.230 nan 0.000 0.425 30 I N 4.700 125.343 120.570 0.122 0.000 2.412 30 I HA 0.312 4.488 4.170 0.010 0.000 0.296 30 I C 0.009 176.231 176.117 0.175 0.000 0.987 30 I CA -0.645 60.726 61.300 0.118 0.000 1.180 30 I CB 1.623 39.660 38.000 0.061 0.000 1.340 30 I HN 0.640 nan 8.210 nan 0.000 0.455 31 K N 5.867 126.349 120.400 0.137 0.000 2.267 31 K HA 0.359 4.685 4.320 0.010 0.000 0.282 31 K C -0.825 175.715 176.600 -0.100 0.000 1.078 31 K CA -0.444 55.813 56.287 -0.049 0.000 0.903 31 K CB 0.756 33.266 32.500 0.017 0.000 1.111 31 K HN 0.387 nan 8.250 nan 0.000 0.475 32 V N 5.115 124.931 119.914 -0.163 0.000 2.540 32 V HA -0.044 4.082 4.120 0.010 0.000 0.297 32 V C 0.894 176.935 176.094 -0.088 0.000 1.024 32 V CA 0.679 62.923 62.300 -0.094 0.000 1.105 32 V CB 0.763 32.537 31.823 -0.082 0.000 0.938 32 V HN 0.920 nan 8.190 nan 0.000 0.482 33 E N 3.048 123.221 120.200 -0.045 0.000 2.490 33 E HA 0.464 4.820 4.350 0.010 0.000 0.209 33 E C 0.353 176.935 176.600 -0.030 0.000 0.971 33 E CA 0.424 56.801 56.400 -0.038 0.000 0.988 33 E CB 1.205 30.894 29.700 -0.018 0.000 1.029 33 E HN 0.778 nan 8.360 nan 0.000 0.496 34 A N 1.096 123.903 122.820 -0.023 0.000 2.512 34 A HA 0.668 4.994 4.320 0.010 0.000 0.294 34 A C -1.498 176.079 177.584 -0.012 0.000 1.054 34 A CA -0.423 51.602 52.037 -0.020 0.000 0.756 34 A CB 1.499 20.494 19.000 -0.008 0.000 1.293 34 A HN 0.053 nan 8.150 nan 0.000 0.395 35 A N 1.917 124.728 122.820 -0.015 0.000 2.409 35 A HA 0.720 5.046 4.320 0.010 0.000 0.300 35 A C 0.482 178.070 177.584 0.007 0.000 1.273 35 A CA 0.137 52.186 52.037 0.020 0.000 0.774 35 A CB 0.321 19.369 19.000 0.079 0.000 1.144 35 A HN 2.046 nan 8.150 nan 0.000 0.472 36 G N 0.544 109.338 108.800 -0.010 0.000 2.491 36 G HA2 0.477 4.443 3.960 0.010 0.000 0.242 36 G HA3 0.477 4.443 3.960 0.010 0.000 0.242 36 G C -0.421 174.481 174.900 0.003 0.000 1.266 36 G CA -0.080 45.008 45.100 -0.021 0.000 0.844 36 G HN 0.863 nan 8.290 nan 0.000 0.571 37 V N 1.550 121.468 119.914 0.006 0.000 2.444 37 V HA 0.489 4.615 4.120 0.010 0.000 0.294 37 V C 0.469 176.581 176.094 0.030 0.000 1.022 37 V CA -0.785 61.547 62.300 0.053 0.000 0.850 37 V CB 0.621 32.442 31.823 -0.004 0.000 0.992 37 V HN 1.198 nan 8.190 nan 0.000 0.426 38 C N 2.022 121.379 119.300 0.096 0.000 3.028 38 C HA 0.606 5.072 4.460 0.010 0.000 0.338 38 C C 1.624 176.655 174.990 0.067 0.000 1.366 38 C CA -0.511 58.562 59.018 0.092 0.000 1.610 38 C CB 1.150 29.024 27.740 0.224 0.000 2.063 38 C HN 0.920 nan 8.230 nan 0.000 0.463 39 H N 0.397 119.531 119.070 0.107 0.000 2.460 39 H HA -0.068 4.494 4.556 0.010 0.000 0.297 39 H C 2.246 177.658 175.328 0.140 0.000 1.103 39 H CA 2.392 58.476 56.048 0.060 0.000 1.292 39 H CB 0.156 29.964 29.762 0.077 0.000 1.376 39 H HN 0.701 nan 8.280 nan 0.000 0.531 40 S N -0.028 115.873 115.700 0.335 0.000 2.419 40 S HA -0.143 4.333 4.470 0.010 0.000 0.233 40 S C 1.362 176.147 174.600 0.307 0.000 1.016 40 S CA 1.243 59.652 58.200 0.347 0.000 0.974 40 S CB -0.023 63.332 63.200 0.259 0.000 0.786 40 S HN 0.507 nan 8.310 nan 0.000 0.492 41 D N 0.862 121.415 120.400 0.255 0.000 2.317 41 D HA 0.027 4.673 4.640 0.010 0.000 0.211 41 D C 1.872 178.209 176.300 0.062 0.000 0.966 41 D CA 0.362 54.479 54.000 0.195 0.000 0.876 41 D CB -0.132 40.806 40.800 0.229 0.000 0.927 41 D HN 0.216 nan 8.370 nan 0.000 0.519 42 V N 1.512 121.383 119.914 -0.072 0.000 2.343 42 V HA -0.181 3.945 4.120 0.010 0.000 0.247 42 V C 1.342 177.257 176.094 -0.298 0.000 1.051 42 V CA 1.333 63.483 62.300 -0.249 0.000 1.036 42 V CB -0.404 31.164 31.823 -0.425 0.000 0.654 42 V HN 0.305 nan 8.190 nan 0.000 0.451 46 Q N 0.147 119.991 119.800 0.073 0.000 2.320 46 Q HA 0.274 4.620 4.340 0.010 0.000 0.201 46 Q C 0.674 176.740 176.000 0.109 0.000 0.910 46 Q CA 0.952 56.802 55.803 0.079 0.000 0.946 46 Q CB 1.375 30.159 28.738 0.076 0.000 1.062 46 Q HN 0.540 nan 8.270 nan 0.000 0.503 47 G N 0.941 109.816 108.800 0.125 0.000 2.176 47 G HA2 -0.291 3.675 3.960 0.010 0.000 0.252 47 G HA3 -0.291 3.675 3.960 0.010 0.000 0.252 47 G C -0.071 174.934 174.900 0.175 0.000 1.024 47 G CA 0.431 45.611 45.100 0.134 0.000 0.755 47 G HN 0.152 nan 8.290 nan 0.000 0.507 48 R N -1.500 119.140 120.500 0.233 0.000 2.750 48 R HA 0.749 5.095 4.340 0.010 0.000 0.281 48 R C -1.075 175.456 176.300 0.385 0.000 0.972 48 R CA -0.574 55.698 56.100 0.286 0.000 0.912 48 R CB 1.772 32.250 30.300 0.295 0.000 1.187 48 R HN 0.761 nan 8.270 nan 0.000 0.464 49 F N 1.258 121.332 119.950 0.208 0.000 2.500 49 F HA 0.569 5.101 4.527 0.008 0.000 0.349 49 F C 0.783 176.615 175.800 0.053 0.000 1.127 49 F CA 0.697 58.809 58.000 0.188 0.000 0.998 49 F CB 1.002 40.139 39.000 0.228 0.000 1.237 49 F HN 1.000 nan 8.300 nan 0.000 0.439 50 G N 5.542 113.997 108.800 -0.576 0.000 2.547 50 G HA2 -0.436 3.530 3.960 0.010 0.000 0.271 50 G HA3 -0.436 3.530 3.960 0.010 0.000 0.271 50 G C 0.450 175.061 174.900 -0.482 0.000 1.209 50 G CA 0.545 45.127 45.100 -0.863 0.000 0.959 50 G HN 0.978 nan 8.290 nan 0.000 0.563 51 N N -0.009 118.518 118.700 -0.290 0.000 2.422 51 N HA 0.313 5.059 4.740 0.010 0.000 0.181 51 N C 0.746 176.276 175.510 0.033 0.000 1.080 51 N CA 0.316 53.321 53.050 -0.075 0.000 0.893 51 N CB -0.001 38.438 38.487 -0.080 0.000 0.973 51 N HN 0.514 nan 8.380 nan 0.000 0.456 52 L N 1.432 122.692 121.223 0.061 0.000 2.490 52 L HA 0.104 4.450 4.340 0.010 0.000 0.274 52 L C 0.598 177.558 176.870 0.150 0.000 1.201 52 L CA 0.433 55.343 54.840 0.117 0.000 0.869 52 L CB 0.149 42.320 42.059 0.187 0.000 1.123 52 L HN 0.103 nan 8.230 nan 0.000 0.484 53 R N 3.844 124.412 120.500 0.112 0.000 2.254 53 R HA 0.264 4.610 4.340 0.010 0.000 0.318 53 R C 1.415 177.781 176.300 0.110 0.000 1.031 53 R CA -0.353 55.815 56.100 0.113 0.000 0.905 53 R CB 0.749 31.097 30.300 0.079 0.000 1.050 53 R HN 0.746 nan 8.270 nan 0.000 0.456 54 I N 0.119 120.767 120.570 0.131 0.000 2.614 54 I HA -0.152 4.024 4.170 0.010 0.000 0.258 54 I C 1.085 177.241 176.117 0.064 0.000 1.189 54 I CA 0.999 62.365 61.300 0.110 0.000 1.462 54 I CB -0.031 38.049 38.000 0.133 0.000 1.092 54 I HN 0.279 nan 8.210 nan 0.000 0.442 55 V N 1.520 121.470 119.914 0.059 0.000 2.283 55 V HA -0.120 4.006 4.120 0.010 0.000 0.239 55 V C 2.571 178.681 176.094 0.026 0.000 1.035 55 V CA 1.840 64.162 62.300 0.036 0.000 1.018 55 V CB -0.551 31.293 31.823 0.035 0.000 0.658 55 V HN 0.298 nan 8.190 nan 0.000 0.459 56 E N 0.617 120.836 120.200 0.031 0.000 2.051 56 E HA -0.187 4.169 4.350 0.010 0.000 0.192 56 E C 1.874 178.483 176.600 0.015 0.000 0.991 56 E CA 1.683 58.096 56.400 0.022 0.000 0.799 56 E CB -0.257 29.459 29.700 0.027 0.000 0.748 56 E HN 0.594 nan 8.360 nan 0.000 0.449 57 D N -0.931 119.481 120.400 0.021 0.000 2.277 57 D HA 0.007 4.653 4.640 0.010 0.000 0.209 57 D C 1.234 177.523 176.300 -0.018 0.000 0.970 57 D CA 0.470 54.474 54.000 0.007 0.000 0.874 57 D CB 0.210 41.024 40.800 0.023 0.000 0.982 57 D HN 0.099 nan 8.370 nan 0.000 0.504 58 L N -0.404 120.813 121.223 -0.011 0.000 2.585 58 L HA 0.317 4.663 4.340 0.010 0.000 0.226 58 L C 1.567 178.418 176.870 -0.032 0.000 1.113 58 L CA 0.373 55.184 54.840 -0.048 0.000 0.876 58 L CB -0.122 41.909 42.059 -0.046 0.000 1.072 58 L HN 0.123 nan 8.230 nan 0.000 0.468 59 G N -0.529 108.263 108.800 -0.014 0.000 2.143 59 G HA2 -0.253 3.713 3.960 0.010 0.000 0.249 59 G HA3 -0.253 3.713 3.960 0.010 0.000 0.249 59 G C 0.367 175.259 174.900 -0.013 0.000 0.981 59 G CA 0.170 45.261 45.100 -0.014 0.000 0.665 59 G HN 0.117 nan 8.290 nan 0.000 0.528 60 V N 0.629 120.543 119.914 -0.001 0.000 2.585 60 V HA 0.380 4.506 4.120 0.010 0.000 0.296 60 V C 0.788 176.877 176.094 -0.009 0.000 1.035 60 V CA 0.817 63.114 62.300 -0.004 0.000 1.084 60 V CB 1.481 33.316 31.823 0.020 0.000 0.953 60 V HN 0.502 nan 8.190 nan 0.000 0.483 61 K N 5.803 126.187 120.400 -0.026 0.000 2.334 61 K HA 0.428 4.754 4.320 0.010 0.000 0.265 61 K C -0.887 175.702 176.600 -0.020 0.000 1.039 61 K CA -0.442 55.831 56.287 -0.023 0.000 0.920 61 K CB 0.590 33.068 32.500 -0.036 0.000 1.160 61 K HN 0.358 nan 8.250 nan 0.000 0.451 62 L N 5.668 126.888 121.223 -0.005 0.000 2.483 62 L HA 0.289 4.635 4.340 0.010 0.000 0.275 62 L C -1.702 175.165 176.870 -0.005 0.000 1.220 62 L CA -1.397 53.444 54.840 0.001 0.000 0.833 62 L CB -0.432 41.634 42.059 0.012 0.000 1.102 62 L HN 0.740 nan 8.230 nan 0.000 0.490 63 P HA 0.262 nan 4.420 nan 0.000 0.279 63 P C -1.207 176.091 177.300 -0.003 0.000 1.252 63 P CA -0.339 62.763 63.100 0.004 0.000 0.811 63 P CB 1.829 33.534 31.700 0.009 0.000 1.035 64 V N 1.357 121.275 119.914 0.006 0.000 2.638 64 V HA 0.316 4.442 4.120 0.010 0.000 0.306 64 V C -0.457 175.638 176.094 0.002 0.000 1.052 64 V CA -0.401 61.899 62.300 -0.000 0.000 0.885 64 V CB 2.175 34.003 31.823 0.008 0.000 0.999 64 V HN 0.610 nan 8.190 nan 0.000 0.424 65 T N 7.841 122.393 114.554 -0.003 0.000 2.794 65 T HA 0.454 4.810 4.350 0.010 0.000 0.296 65 T C 0.010 174.658 174.700 -0.086 0.000 0.949 65 T CA 0.015 62.109 62.100 -0.010 0.000 1.101 65 T CB 0.758 69.636 68.868 0.017 0.000 0.905 65 T HN 0.423 nan 8.240 nan 0.000 0.516 66 L N 2.011 123.100 121.223 -0.224 0.000 2.482 66 L HA 0.630 4.976 4.340 0.010 0.000 0.242 66 L C 1.169 177.579 176.870 -0.767 0.000 1.210 66 L CA 0.522 55.061 54.840 -0.501 0.000 0.819 66 L CB 0.071 41.683 42.059 -0.744 0.000 1.203 66 L HN 0.968 nan 8.230 nan 0.000 0.495 67 G N -0.367 107.979 108.800 -0.757 0.000 2.662 67 G HA2 -0.090 3.876 3.960 0.010 0.000 0.558 67 G HA3 -0.090 3.876 3.960 0.010 0.000 0.558 67 G C -0.032 174.739 174.900 -0.215 0.000 1.081 67 G CA -0.010 44.815 45.100 -0.457 0.000 1.261 67 G HN 1.011 nan 8.290 nan 0.000 0.559 68 H N -0.146 118.835 119.070 -0.149 0.000 2.586 68 H HA 0.272 4.833 4.556 0.010 0.000 0.273 68 H C 0.059 175.282 175.328 -0.174 0.000 0.997 68 H CA 0.447 56.352 56.048 -0.238 0.000 1.177 68 H CB 0.994 30.572 29.762 -0.307 0.000 1.471 68 H HN 0.559 nan 8.280 nan 0.000 0.538 69 E N 2.002 121.984 120.200 -0.362 0.000 2.183 69 E HA 0.424 4.780 4.350 0.010 0.000 0.250 69 E C -0.712 175.841 176.600 -0.078 0.000 0.901 69 E CA -0.339 55.962 56.400 -0.165 0.000 0.741 69 E CB 1.623 31.225 29.700 -0.164 0.000 1.182 69 E HN 0.322 nan 8.360 nan 0.000 0.425 70 I N 2.036 122.578 120.570 -0.047 0.000 2.406 70 I HA 0.672 4.848 4.170 0.010 0.000 0.290 70 I C -0.254 175.879 176.117 0.026 0.000 0.999 70 I CA -0.805 60.484 61.300 -0.017 0.000 1.124 70 I CB 1.791 39.765 38.000 -0.044 0.000 1.289 70 I HN 0.392 nan 8.210 nan 0.000 0.441 71 A N 4.195 127.030 122.820 0.026 0.000 2.549 71 A HA 1.004 5.330 4.320 0.010 0.000 0.297 71 A C -0.459 177.142 177.584 0.028 0.000 1.061 71 A CA -0.296 51.769 52.037 0.047 0.000 0.690 71 A CB 2.016 21.047 19.000 0.052 0.000 1.287 71 A HN 0.954 nan 8.150 nan 0.000 0.402 72 G N 0.341 109.164 108.800 0.038 0.000 2.340 72 G HA2 0.485 4.451 3.960 0.010 0.000 0.299 72 G HA3 0.485 4.451 3.960 0.010 0.000 0.299 72 G C -1.728 173.196 174.900 0.040 0.000 1.291 72 G CA -0.837 44.278 45.100 0.024 0.000 0.841 72 G HN 0.662 nan 8.290 nan 0.000 0.500 73 K N 0.131 120.554 120.400 0.038 0.000 2.138 73 K HA 0.515 4.841 4.320 0.010 0.000 0.263 73 K C -0.026 176.613 176.600 0.066 0.000 0.965 73 K CA -0.667 55.652 56.287 0.052 0.000 0.868 73 K CB 2.184 34.712 32.500 0.047 0.000 1.083 73 K HN 0.350 nan 8.250 nan 0.000 0.443 74 I N 3.028 123.638 120.570 0.067 0.000 2.587 74 I HA -0.110 4.066 4.170 0.010 0.000 0.284 74 I C 1.386 177.547 176.117 0.073 0.000 1.134 74 I CA 0.465 61.804 61.300 0.065 0.000 1.410 74 I CB 0.635 38.672 38.000 0.062 0.000 1.392 74 I HN 0.756 nan 8.210 nan 0.000 0.545 75 E N 4.689 124.943 120.200 0.089 0.000 2.162 75 E HA 0.022 4.378 4.350 0.010 0.000 0.193 75 E C 0.018 176.638 176.600 0.033 0.000 0.953 75 E CA 0.841 57.296 56.400 0.091 0.000 0.849 75 E CB 0.487 30.286 29.700 0.165 0.000 0.810 75 E HN 0.605 nan 8.360 nan 0.000 0.470 76 E N -0.819 119.392 120.200 0.017 0.000 2.392 76 E HA 0.440 4.796 4.350 0.010 0.000 0.279 76 E C -1.701 174.894 176.600 -0.008 0.000 0.964 76 E CA -0.707 55.689 56.400 -0.008 0.000 0.777 76 E CB 1.932 31.612 29.700 -0.034 0.000 1.249 76 E HN 0.021 nan 8.360 nan 0.000 0.449 77 V N 0.268 120.171 119.914 -0.019 0.000 2.823 77 V HA 1.006 5.132 4.120 0.010 0.000 0.312 77 V C 0.479 176.550 176.094 -0.038 0.000 1.072 77 V CA -0.275 62.006 62.300 -0.031 0.000 0.937 77 V CB 1.561 33.357 31.823 -0.045 0.000 1.013 77 V HN 0.720 nan 8.190 nan 0.000 0.430 78 G N 1.758 110.533 108.800 -0.041 0.000 2.606 78 G HA2 0.312 4.278 3.960 0.010 0.000 0.252 78 G HA3 0.312 4.278 3.960 0.010 0.000 0.252 78 G C 0.498 175.365 174.900 -0.055 0.000 1.206 78 G CA 0.384 45.462 45.100 -0.036 0.000 0.861 78 G HN 1.146 nan 8.290 nan 0.000 0.561 79 D N -1.180 119.196 120.400 -0.040 0.000 2.392 79 D HA -0.092 4.554 4.640 0.010 0.000 0.228 79 D C 1.237 177.504 176.300 -0.055 0.000 1.003 79 D CA 0.853 54.827 54.000 -0.043 0.000 0.917 79 D CB 0.080 40.864 40.800 -0.026 0.000 0.890 79 D HN 0.627 nan 8.370 nan 0.000 0.532 80 E N -0.285 119.877 120.200 -0.062 0.000 2.498 80 E HA 0.145 4.501 4.350 0.010 0.000 0.203 80 E C -0.067 176.409 176.600 -0.208 0.000 1.013 80 E CA -0.257 56.108 56.400 -0.060 0.000 0.927 80 E CB 1.290 31.003 29.700 0.021 0.000 1.012 80 E HN 0.050 nan 8.360 nan 0.000 0.482 81 V N 2.129 121.842 119.914 -0.336 0.000 2.585 81 V HA 0.046 4.172 4.120 0.010 0.000 0.296 81 V C 0.136 175.868 176.094 -0.603 0.000 1.035 81 V CA 0.069 61.907 62.300 -0.771 0.000 1.084 81 V CB 1.082 32.647 31.823 -0.431 0.000 0.953 81 V HN -0.088 nan 8.190 nan 0.000 0.483 82 V N 3.517 122.927 119.914 -0.839 0.000 2.735 82 V HA 0.825 4.951 4.120 0.010 0.000 0.310 82 V C 0.800 176.803 176.094 -0.152 0.000 1.061 82 V CA 0.323 62.440 62.300 -0.305 0.000 0.913 82 V CB 1.321 33.078 31.823 -0.109 0.000 1.005 82 V HN 1.083 nan 8.190 nan 0.000 0.428 83 G N 2.926 111.641 108.800 -0.141 0.000 2.157 83 G HA2 -0.232 3.734 3.960 0.010 0.000 0.239 83 G HA3 -0.232 3.734 3.960 0.010 0.000 0.239 83 G C -0.468 174.088 174.900 -0.574 0.000 0.982 83 G CA 0.348 45.275 45.100 -0.288 0.000 0.650 83 G HN 0.681 nan 8.290 nan 0.000 0.527 84 Y N -0.126 120.132 120.300 -0.070 0.000 2.562 84 Y HA 0.714 5.269 4.550 0.009 0.000 0.345 84 Y C 0.291 176.159 175.900 -0.053 0.000 1.045 84 Y CA -0.608 57.466 58.100 -0.042 0.000 1.028 84 Y CB 2.216 40.666 38.460 -0.018 0.000 1.297 84 Y HN 0.163 nan 8.280 nan 0.000 0.463 85 S N 0.590 116.366 115.700 0.127 0.000 2.599 85 S HA 0.452 4.928 4.470 0.010 0.000 0.287 85 S C -1.167 173.473 174.600 0.066 0.000 1.105 85 S CA -1.310 56.926 58.200 0.061 0.000 0.899 85 S CB 1.598 64.811 63.200 0.023 0.000 1.100 85 S HN 0.410 nan 8.310 nan 0.000 0.482 86 K N 0.731 121.155 120.400 0.040 0.000 2.527 86 K HA 0.300 4.626 4.320 0.010 0.000 0.278 86 K C 1.238 177.863 176.600 0.043 0.000 0.981 86 K CA 1.103 57.414 56.287 0.039 0.000 1.009 86 K CB -0.008 32.507 32.500 0.025 0.000 0.895 86 K HN 0.985 nan 8.250 nan 0.000 0.493 87 G N 2.181 111.011 108.800 0.050 0.000 2.241 87 G HA2 -0.218 3.748 3.960 0.010 0.000 0.244 87 G HA3 -0.218 3.748 3.960 0.010 0.000 0.244 87 G C -0.223 174.709 174.900 0.054 0.000 0.998 87 G CA -0.073 45.055 45.100 0.046 0.000 0.621 87 G HN 0.662 nan 8.290 nan 0.000 0.519 88 D N 0.625 121.068 120.400 0.071 0.000 2.455 88 D HA 0.393 5.039 4.640 0.010 0.000 0.241 88 D C 0.455 176.808 176.300 0.088 0.000 1.138 88 D CA -0.055 53.998 54.000 0.088 0.000 0.877 88 D CB 1.449 42.338 40.800 0.149 0.000 1.187 88 D HN 0.315 nan 8.370 nan 0.000 0.451 89 L N 3.825 125.096 121.223 0.080 0.000 2.276 89 L HA 0.396 4.742 4.340 0.010 0.000 0.286 89 L C -0.571 176.363 176.870 0.106 0.000 1.061 89 L CA -0.398 54.488 54.840 0.077 0.000 0.807 89 L CB 1.074 43.170 42.059 0.061 0.000 1.177 89 L HN 0.222 nan 8.230 nan 0.000 0.429 90 V N 2.265 122.245 119.914 0.111 0.000 3.114 90 V HA 1.012 5.138 4.120 0.010 0.000 0.308 90 V C -0.376 175.811 176.094 0.155 0.000 1.168 90 V CA -0.471 61.921 62.300 0.153 0.000 1.015 90 V CB 1.162 33.069 31.823 0.140 0.000 1.050 90 V HN 1.047 nan 8.190 nan 0.000 0.433 91 A N 1.745 124.703 122.820 0.231 0.000 2.306 91 A HA 0.935 5.261 4.320 0.010 0.000 0.330 91 A C -0.565 177.227 177.584 0.346 0.000 1.146 91 A CA -0.754 51.433 52.037 0.250 0.000 0.827 91 A CB 1.655 20.800 19.000 0.242 0.000 1.178 91 A HN 1.436 nan 8.150 nan 0.000 0.490 92 V N 1.948 122.002 119.914 0.233 0.000 2.628 92 V HA 0.321 4.447 4.120 0.010 0.000 0.306 92 V C -0.282 175.693 176.094 -0.199 0.000 1.045 92 V CA -0.927 61.409 62.300 0.061 0.000 0.905 92 V CB 1.889 33.687 31.823 -0.042 0.000 0.997 92 V HN 0.917 nan 8.190 nan 0.000 0.436 93 N N 6.287 124.574 118.700 -0.688 0.000 2.420 93 N HA 0.315 5.061 4.740 0.010 0.000 0.249 93 N C -1.533 173.572 175.510 -0.675 0.000 1.033 93 N CA -2.102 50.351 53.050 -0.995 0.000 0.944 93 N CB 1.744 39.392 38.487 -1.397 0.000 1.113 93 N HN 0.335 nan 8.380 nan 0.000 0.502 94 P HA 0.058 nan 4.420 nan 0.000 0.245 94 P C -0.433 176.301 177.300 -0.944 0.000 1.206 94 P CA 0.334 62.888 63.100 -0.910 0.000 0.781 94 P CB -0.092 30.969 31.700 -1.066 0.000 0.994 95 W N 2.100 123.181 121.300 -0.366 0.000 1.738 95 W HA 0.354 5.021 4.660 0.011 0.000 0.399 95 W C 0.245 176.665 176.519 -0.165 0.000 0.744 95 W CA -0.780 56.394 57.345 -0.285 0.000 1.695 95 W CB -0.120 29.167 29.460 -0.290 0.000 1.820 95 W HN -0.036 nan 8.180 nan 0.000 0.262 96 Q N 1.100 120.801 119.800 -0.165 0.000 2.222 96 Q HA 0.688 5.034 4.340 0.010 0.000 0.252 96 Q C 0.524 176.441 176.000 -0.139 0.000 0.926 96 Q CA -0.603 54.920 55.803 -0.467 0.000 0.899 96 Q CB 2.088 30.244 28.738 -0.971 0.000 1.250 96 Q HN 0.444 nan 8.270 nan 0.000 0.441 97 G N 0.365 109.154 108.800 -0.018 0.000 2.735 97 G HA2 0.335 4.301 3.960 0.010 0.000 0.301 97 G HA3 0.335 4.301 3.960 0.010 0.000 0.301 97 G C -0.169 174.742 174.900 0.018 0.000 1.279 97 G CA -0.620 44.491 45.100 0.019 0.000 1.019 97 G HN 0.691 nan 8.290 nan 0.000 0.497 98 E N -1.930 118.276 120.200 0.012 0.000 2.431 98 E HA 0.357 4.713 4.350 0.010 0.000 0.200 98 E C 1.482 178.098 176.600 0.026 0.000 0.995 98 E CA 0.805 57.217 56.400 0.020 0.000 0.915 98 E CB 0.579 30.286 29.700 0.012 0.000 0.930 98 E HN 1.317 nan 8.360 nan 0.000 0.496 99 G N 0.713 109.528 108.800 0.025 0.000 2.376 99 G HA2 -0.374 3.592 3.960 0.010 0.000 0.208 99 G HA3 -0.374 3.592 3.960 0.010 0.000 0.208 99 G C 1.259 176.161 174.900 0.003 0.000 1.032 99 G CA 0.191 45.296 45.100 0.008 0.000 0.641 99 G HN 0.285 nan 8.290 nan 0.000 0.503 100 N N 0.590 119.298 118.700 0.013 0.000 2.368 100 N HA 0.091 4.837 4.740 0.010 0.000 0.176 100 N C 1.734 177.255 175.510 0.018 0.000 1.021 100 N CA 1.342 54.399 53.050 0.011 0.000 0.888 100 N CB -0.267 38.230 38.487 0.017 0.000 0.995 100 N HN 1.054 nan 8.380 nan 0.000 0.437 101 C N -0.765 118.558 119.300 0.039 0.000 2.639 101 C HA 0.213 4.679 4.460 0.010 0.000 0.360 101 C C 1.975 176.990 174.990 0.042 0.000 1.351 101 C CA -1.107 57.955 59.018 0.073 0.000 2.408 101 C CB -0.649 27.169 27.740 0.130 0.000 2.517 101 C HN 0.552 nan 8.230 nan 0.000 0.696 102 Y N 1.154 121.398 120.300 -0.093 0.000 2.069 102 Y HA -0.233 4.320 4.550 0.006 0.000 0.278 102 Y C 2.194 177.896 175.900 -0.330 0.000 1.175 102 Y CA 2.597 60.541 58.100 -0.260 0.000 1.134 102 Y CB -0.796 37.404 38.460 -0.433 0.000 0.965 102 Y HN 0.783 nan 8.280 nan 0.000 0.498 103 Y N -1.122 119.211 120.300 0.055 0.000 2.181 103 Y HA -0.270 4.284 4.550 0.007 0.000 0.288 103 Y C 2.889 178.735 175.900 -0.090 0.000 1.146 103 Y CA 1.463 59.540 58.100 -0.038 0.000 1.164 103 Y CB -1.221 37.272 38.460 0.056 0.000 0.982 103 Y HN 0.235 nan 8.280 nan 0.000 0.515 104 C N -0.218 119.119 119.300 0.061 0.000 2.429 104 C HA -0.164 4.302 4.460 0.010 0.000 0.277 104 C C 2.699 177.654 174.990 -0.058 0.000 1.262 104 C CA 0.822 59.855 59.018 0.026 0.000 1.733 104 C CB -1.038 26.723 27.740 0.036 0.000 2.010 104 C HN 0.494 nan 8.230 nan 0.000 0.483 105 R N 1.107 121.528 120.500 -0.131 0.000 2.127 105 R HA -0.111 4.235 4.340 0.010 0.000 0.238 105 R C 1.690 177.871 176.300 -0.199 0.000 1.134 105 R CA 1.654 57.659 56.100 -0.158 0.000 0.975 105 R CB -0.401 29.786 30.300 -0.188 0.000 0.865 105 R HN 0.755 nan 8.270 nan 0.000 0.447 106 I N -3.150 117.235 120.570 -0.307 0.000 3.810 106 I HA 0.362 4.538 4.170 0.010 0.000 0.322 106 I C 0.702 176.760 176.117 -0.099 0.000 1.288 106 I CA 0.432 61.579 61.300 -0.254 0.000 1.143 106 I CB 0.540 38.281 38.000 -0.432 0.000 1.012 106 I HN 0.147 nan 8.210 nan 0.000 0.423 107 G N 1.476 110.248 108.800 -0.046 0.000 2.147 107 G HA2 -0.224 3.743 3.960 0.010 0.000 0.244 107 G HA3 -0.224 3.743 3.960 0.010 0.000 0.244 107 G C 0.009 174.978 174.900 0.114 0.000 1.005 107 G CA 0.084 45.203 45.100 0.031 0.000 0.713 107 G HN 0.542 nan 8.290 nan 0.000 0.515 108 E N -0.117 120.169 120.200 0.144 0.000 3.312 108 E HA 0.461 4.817 4.350 0.010 0.000 0.215 108 E C 1.356 178.102 176.600 0.244 0.000 1.160 108 E CA 0.400 56.955 56.400 0.259 0.000 1.267 108 E CB 0.018 29.863 29.700 0.242 0.000 1.361 108 E HN 0.738 nan 8.360 nan 0.000 0.433 109 E N 1.272 121.641 120.200 0.282 0.000 2.209 109 E HA -0.218 4.138 4.350 0.010 0.000 0.196 109 E C 1.568 178.337 176.600 0.282 0.000 0.993 109 E CA 1.526 58.073 56.400 0.245 0.000 0.819 109 E CB -1.051 28.805 29.700 0.259 0.000 0.745 109 E HN 0.517 nan 8.360 nan 0.000 0.477 110 H N -0.702 118.491 119.070 0.206 0.000 2.524 110 H HA 0.159 4.719 4.556 0.006 0.000 0.282 110 H C 1.601 177.105 175.328 0.295 0.000 1.016 110 H CA 0.913 57.133 56.048 0.287 0.000 1.270 110 H CB -0.287 29.558 29.762 0.139 0.000 1.394 110 H HN 0.405 nan 8.280 nan 0.000 0.568 111 L N 1.160 122.189 121.223 -0.323 0.000 2.741 111 L HA 0.144 4.490 4.340 0.010 0.000 0.237 111 L C 0.730 177.464 176.870 -0.227 0.000 1.178 111 L CA -0.592 54.030 54.840 -0.364 0.000 0.973 111 L CB 0.119 41.795 42.059 -0.637 0.000 1.255 111 L HN 0.180 nan 8.230 nan 0.000 0.498 112 C N 0.956 120.236 119.300 -0.033 0.000 2.550 112 C HA -0.107 4.359 4.460 0.010 0.000 0.406 112 C C 1.877 176.822 174.990 -0.074 0.000 1.366 112 C CA -0.108 58.917 59.018 0.011 0.000 1.712 112 C CB 0.231 27.971 27.740 -0.001 0.000 2.613 112 C HN 0.492 nan 8.230 nan 0.000 0.608 113 D N 1.741 122.149 120.400 0.014 0.000 2.264 113 D HA -0.005 4.641 4.640 0.010 0.000 0.208 113 D C 0.830 177.073 176.300 -0.094 0.000 0.966 113 D CA 1.237 55.222 54.000 -0.025 0.000 0.864 113 D CB 0.069 40.901 40.800 0.053 0.000 0.933 113 D HN 0.619 nan 8.370 nan 0.000 0.499 114 S N 1.406 117.043 115.700 -0.105 0.000 2.128 114 S HA 0.216 4.692 4.470 0.010 0.000 0.157 114 S C -2.508 171.973 174.600 -0.200 0.000 1.650 114 S CA -1.062 57.062 58.200 -0.126 0.000 1.269 114 S CB 1.889 65.058 63.200 -0.051 0.000 1.227 114 S HN 0.085 nan 8.310 nan 0.000 0.405 115 P HA 0.143 nan 4.420 nan 0.000 0.268 115 P C -0.760 176.233 177.300 -0.512 0.000 1.208 115 P CA -0.225 62.530 63.100 -0.575 0.000 0.777 115 P CB 0.649 31.564 31.700 -1.308 0.000 0.875 116 R N 1.868 122.051 120.500 -0.529 0.000 2.477 116 R HA 0.241 4.587 4.340 0.010 0.000 0.285 116 R C -0.867 175.118 176.300 -0.526 0.000 1.415 116 R CA -0.340 55.202 56.100 -0.930 0.000 1.446 116 R CB 0.479 30.129 30.300 -1.083 0.000 1.110 116 R HN 0.505 nan 8.270 nan 0.000 0.590 117 W N 4.451 125.467 121.300 -0.473 0.000 2.311 117 W HA 0.285 4.949 4.660 0.008 0.000 0.317 117 W C 0.089 176.404 176.519 -0.341 0.000 1.065 117 W CA -1.336 55.777 57.345 -0.387 0.000 1.364 117 W CB 0.250 29.570 29.460 -0.233 0.000 1.233 117 W HN 0.297 nan 8.180 nan 0.000 0.409 118 L N 3.578 124.659 121.223 -0.237 0.000 2.455 118 L HA 0.314 4.660 4.340 0.010 0.000 0.272 118 L C 1.456 178.250 176.870 -0.126 0.000 1.174 118 L CA 0.855 55.613 54.840 -0.137 0.000 0.869 118 L CB -0.159 41.780 42.059 -0.201 0.000 1.130 118 L HN 0.836 nan 8.230 nan 0.000 0.474 119 G N 2.628 111.414 108.800 -0.023 0.000 2.199 119 G HA2 -0.243 3.723 3.960 0.010 0.000 0.254 119 G HA3 -0.243 3.723 3.960 0.010 0.000 0.254 119 G C 0.625 175.546 174.900 0.035 0.000 0.982 119 G CA 0.243 45.324 45.100 -0.032 0.000 0.632 119 G HN 0.499 nan 8.290 nan 0.000 0.529 120 I N 0.754 121.366 120.570 0.069 0.000 3.632 120 I HA 0.174 4.350 4.170 0.010 0.000 0.246 120 I C 1.879 178.085 176.117 0.150 0.000 1.125 120 I CA 1.688 63.063 61.300 0.126 0.000 1.519 120 I CB -0.975 37.105 38.000 0.133 0.000 1.555 120 I HN 0.356 nan 8.210 nan 0.000 0.452 121 N N -0.271 118.546 118.700 0.194 0.000 2.171 121 N HA 0.073 4.819 4.740 0.010 0.000 0.212 121 N C -0.226 175.456 175.510 0.286 0.000 1.184 121 N CA 0.034 53.195 53.050 0.186 0.000 0.888 121 N CB 0.493 39.053 38.487 0.122 0.000 1.038 121 N HN 0.052 nan 8.380 nan 0.000 0.517 122 F N 1.361 121.299 119.950 -0.020 0.000 2.561 122 F HA 0.386 4.920 4.527 0.012 0.000 0.321 122 F C 0.131 175.908 175.800 -0.038 0.000 1.065 122 F CA -1.474 56.506 58.000 -0.033 0.000 0.934 122 F CB 1.215 40.188 39.000 -0.045 0.000 1.215 122 F HN -0.223 nan 8.300 nan 0.000 0.471 123 D N 1.359 121.809 120.400 0.084 0.000 2.488 123 D HA 0.275 4.921 4.640 0.010 0.000 0.238 123 D C 0.436 176.765 176.300 0.049 0.000 1.138 123 D CA 0.587 54.612 54.000 0.041 0.000 0.873 123 D CB 1.079 41.889 40.800 0.015 0.000 1.183 123 D HN 0.701 nan 8.370 nan 0.000 0.458 124 G N 0.158 108.956 108.800 -0.003 0.000 3.008 124 G HA2 0.463 4.429 3.960 0.010 0.000 0.181 124 G HA3 0.463 4.429 3.960 0.010 0.000 0.181 124 G C 0.406 175.301 174.900 -0.009 0.000 1.309 124 G CA -0.026 45.053 45.100 -0.035 0.000 1.009 124 G HN 0.420 nan 8.290 nan 0.000 0.584 125 A N -1.383 121.430 122.820 -0.011 0.000 2.251 125 A HA 0.306 4.632 4.320 0.010 0.000 0.209 125 A C 0.294 177.986 177.584 0.180 0.000 1.187 125 A CA -0.010 52.061 52.037 0.057 0.000 0.823 125 A CB -0.295 18.723 19.000 0.031 0.000 0.846 125 A HN 0.385 nan 8.150 nan 0.000 0.486 126 Y N 0.909 121.195 120.300 -0.024 0.000 2.851 126 Y HA 0.515 5.071 4.550 0.010 0.000 0.369 126 Y C 0.760 176.649 175.900 -0.018 0.000 1.226 126 Y CA -0.454 57.632 58.100 -0.024 0.000 1.949 126 Y CB -1.112 37.342 38.460 -0.009 0.000 2.059 126 Y HN 0.413 nan 8.280 nan 0.000 0.420 127 A N -0.325 122.561 122.820 0.109 0.000 2.566 127 A HA 0.429 4.755 4.320 0.010 0.000 0.290 127 A C 0.716 178.282 177.584 -0.030 0.000 1.071 127 A CA -0.752 51.316 52.037 0.052 0.000 0.658 127 A CB 0.737 19.782 19.000 0.076 0.000 1.285 127 A HN 0.296 nan 8.150 nan 0.000 0.427 128 E N -0.897 119.259 120.200 -0.073 0.000 2.150 128 E HA -0.035 4.321 4.350 0.010 0.000 0.193 128 E C -0.629 175.598 176.600 -0.622 0.000 0.985 128 E CA 1.523 57.733 56.400 -0.318 0.000 0.814 128 E CB -0.040 29.486 29.700 -0.290 0.000 0.752 128 E HN 0.532 nan 8.360 nan 0.000 0.466 129 Y N -1.571 118.740 120.300 0.019 0.000 2.609 129 Y HA 0.519 5.074 4.550 0.010 0.000 0.342 129 Y C -0.563 175.348 175.900 0.018 0.000 1.058 129 Y CA -1.103 57.006 58.100 0.016 0.000 1.055 129 Y CB 2.062 40.529 38.460 0.012 0.000 1.292 129 Y HN -0.303 nan 8.280 nan 0.000 0.476 130 V N 3.209 123.229 119.914 0.177 0.000 2.969 130 V HA 0.515 4.641 4.120 0.010 0.000 0.304 130 V C -1.581 174.567 176.094 0.090 0.000 1.192 130 V CA -0.749 61.613 62.300 0.103 0.000 0.962 130 V CB 1.818 33.674 31.823 0.055 0.000 1.045 130 V HN 0.632 nan 8.190 nan 0.000 0.428 131 I N 5.984 126.600 120.570 0.077 0.000 2.395 131 I HA 0.352 4.528 4.170 0.010 0.000 0.289 131 I C -0.045 176.111 176.117 0.064 0.000 1.023 131 I CA -0.117 61.225 61.300 0.068 0.000 1.350 131 I CB 1.667 39.709 38.000 0.070 0.000 1.409 131 I HN 0.356 nan 8.210 nan 0.000 0.507 132 V N 9.730 129.675 119.914 0.052 0.000 2.347 132 V HA 0.193 4.319 4.120 0.010 0.000 0.280 132 V C -1.517 174.625 176.094 0.080 0.000 1.021 132 V CA -1.207 61.116 62.300 0.039 0.000 0.847 132 V CB 1.432 33.270 31.823 0.026 0.000 0.990 132 V HN 0.593 nan 8.190 nan 0.000 0.444 133 P HA -0.119 nan 4.420 nan 0.000 0.218 133 P C 0.277 177.697 177.300 0.200 0.000 1.148 133 P CA 1.465 64.648 63.100 0.140 0.000 0.822 133 P CB 0.130 31.893 31.700 0.104 0.000 0.784 134 H N -2.275 116.884 119.070 0.149 0.000 2.954 134 H HA 0.091 4.654 4.556 0.012 0.000 0.361 134 H C 0.324 175.682 175.328 0.049 0.000 1.122 134 H CA -0.788 55.319 56.048 0.099 0.000 1.217 134 H CB 0.959 30.736 29.762 0.026 0.000 1.776 134 H HN -0.086 nan 8.280 nan 0.000 0.533 135 Y N 3.657 123.946 120.300 -0.018 0.000 2.483 135 Y HA -0.097 4.460 4.550 0.012 0.000 0.291 135 Y C 2.013 177.942 175.900 0.048 0.000 1.143 135 Y CA 1.110 59.166 58.100 -0.074 0.000 1.289 135 Y CB -0.308 38.069 38.460 -0.138 0.000 0.983 135 Y HN 0.435 nan 8.280 nan 0.000 0.556 136 K N -0.449 119.875 120.400 -0.127 0.000 2.362 136 K HA -0.117 4.209 4.320 0.010 0.000 0.200 136 K C -0.337 176.108 176.600 -0.259 0.000 1.046 136 K CA 0.618 56.747 56.287 -0.264 0.000 0.952 136 K CB -0.521 31.618 32.500 -0.602 0.000 0.753 136 K HN 0.318 nan 8.250 nan 0.000 0.466 140 K N 6.096 126.454 120.400 -0.069 0.000 2.412 140 K HA 0.404 4.730 4.320 0.010 0.000 0.281 140 K C -0.880 175.765 176.600 0.075 0.000 1.027 140 K CA -0.164 56.144 56.287 0.036 0.000 0.989 140 K CB 0.623 33.101 32.500 -0.036 0.000 0.935 140 K HN 0.500 nan 8.250 nan 0.000 0.475 141 L N 3.504 124.803 121.223 0.127 0.000 2.289 141 L HA 0.347 4.693 4.340 0.010 0.000 0.285 141 L C 1.122 178.038 176.870 0.076 0.000 1.049 141 L CA -0.364 54.553 54.840 0.129 0.000 0.804 141 L CB 1.325 43.452 42.059 0.113 0.000 1.195 141 L HN 0.692 nan 8.230 nan 0.000 0.428 142 R N 1.520 122.063 120.500 0.071 0.000 2.342 142 R HA 0.154 4.500 4.340 0.010 0.000 0.179 142 R C 2.078 178.401 176.300 0.038 0.000 0.989 142 R CA 0.180 56.307 56.100 0.044 0.000 1.125 142 R CB 0.107 30.429 30.300 0.036 0.000 1.211 142 R HN 0.553 nan 8.270 nan 0.000 0.568 143 R N 0.136 120.661 120.500 0.042 0.000 2.100 143 R HA 0.161 4.507 4.340 0.010 0.000 0.220 143 R C -0.114 176.202 176.300 0.026 0.000 1.091 143 R CA 0.574 56.692 56.100 0.029 0.000 0.986 143 R CB -0.019 30.297 30.300 0.026 0.000 0.888 143 R HN 0.109 nan 8.270 nan 0.000 0.444 144 L N 2.383 123.626 121.223 0.032 0.000 2.399 144 L HA 0.216 4.562 4.340 0.010 0.000 0.266 144 L C -0.238 176.650 176.870 0.030 0.000 1.114 144 L CA -1.024 53.831 54.840 0.025 0.000 0.804 144 L CB 1.146 43.218 42.059 0.022 0.000 1.146 144 L HN 0.272 nan 8.230 nan 0.000 0.451 145 N N 0.789 119.502 118.700 0.022 0.000 2.478 145 N HA 0.405 5.151 4.740 0.010 0.000 0.275 145 N C 0.519 176.043 175.510 0.024 0.000 1.221 145 N CA -0.235 52.828 53.050 0.022 0.000 0.979 145 N CB 0.863 39.358 38.487 0.014 0.000 1.202 145 N HN 0.588 nan 8.380 nan 0.000 0.564 146 A N -0.053 122.781 122.820 0.023 0.000 1.908 146 A HA -0.130 4.196 4.320 0.010 0.000 0.218 146 A C 1.945 179.539 177.584 0.016 0.000 1.181 146 A CA 1.892 53.943 52.037 0.024 0.000 0.627 146 A CB -1.224 17.785 19.000 0.016 0.000 0.818 146 A HN 0.467 nan 8.150 nan 0.000 0.445 147 V N -0.014 119.904 119.914 0.007 0.000 2.427 147 V HA -0.253 3.873 4.120 0.010 0.000 0.248 147 V C 2.348 178.446 176.094 0.006 0.000 1.051 147 V CA 2.250 64.551 62.300 0.002 0.000 1.048 147 V CB -0.816 31.004 31.823 -0.005 0.000 0.666 147 V HN 0.655 nan 8.190 nan 0.000 0.456 148 E N 0.278 120.483 120.200 0.009 0.000 2.107 148 E HA -0.086 4.270 4.350 0.010 0.000 0.191 148 E C 2.275 178.882 176.600 0.011 0.000 0.982 148 E CA 1.169 57.574 56.400 0.009 0.000 0.809 148 E CB -0.255 29.449 29.700 0.007 0.000 0.756 148 E HN 0.602 nan 8.360 nan 0.000 0.459 149 A N 1.373 124.203 122.820 0.017 0.000 1.935 149 A HA 0.108 4.434 4.320 0.010 0.000 0.214 149 A C 2.372 179.978 177.584 0.036 0.000 1.178 149 A CA 1.073 53.122 52.037 0.020 0.000 0.640 149 A CB -0.430 18.591 19.000 0.036 0.000 0.825 149 A HN 0.254 nan 8.150 nan 0.000 0.447 150 A N 0.764 123.606 122.820 0.036 0.000 1.892 150 A HA -0.116 4.210 4.320 0.010 0.000 0.218 150 A C 0.159 177.771 177.584 0.048 0.000 1.188 150 A CA 2.130 54.191 52.037 0.040 0.000 0.631 150 A CB -1.771 17.239 19.000 0.017 0.000 0.822 150 A HN 0.448 nan 8.150 nan 0.000 0.447 151 P HA -0.091 nan 4.420 nan 0.000 0.220 151 P C 1.155 178.509 177.300 0.089 0.000 1.148 151 P CA 0.534 63.670 63.100 0.059 0.000 0.803 151 P CB -0.040 31.687 31.700 0.045 0.000 0.782 152 L N -0.429 120.835 121.223 0.069 0.000 2.191 152 L HA -0.106 4.240 4.340 0.010 0.000 0.212 152 L C 2.177 179.126 176.870 0.133 0.000 1.103 152 L CA 2.147 57.024 54.840 0.062 0.000 0.769 152 L CB -2.243 39.809 42.059 -0.010 0.000 0.908 152 L HN 0.135 nan 8.230 nan 0.000 0.438 153 T N -5.924 108.749 114.554 0.199 0.000 3.113 153 T HA -0.132 4.224 4.350 0.010 0.000 0.263 153 T C 1.775 176.728 174.700 0.421 0.000 1.143 153 T CA 0.959 63.263 62.100 0.341 0.000 1.090 153 T CB -0.542 68.475 68.868 0.249 0.000 0.922 153 T HN 0.402 nan 8.240 nan 0.000 0.521 154 C N -0.255 119.256 119.300 0.352 0.000 2.726 154 C HA 0.398 4.864 4.460 0.010 0.000 0.380 154 C C 2.822 177.954 174.990 0.236 0.000 1.691 154 C CA 0.623 59.905 59.018 0.440 0.000 2.388 154 C CB -0.006 28.051 27.740 0.528 0.000 2.227 154 C HN 0.478 nan 8.230 nan 0.000 0.647 155 S N 1.000 116.811 115.700 0.184 0.000 2.387 155 S HA 0.066 4.542 4.470 0.010 0.000 0.226 155 S C 1.808 176.464 174.600 0.093 0.000 1.026 155 S CA 1.527 59.800 58.200 0.121 0.000 0.972 155 S CB -0.597 62.668 63.200 0.107 0.000 0.814 155 S HN 0.831 nan 8.310 nan 0.000 0.477 156 G N 1.538 110.396 108.800 0.096 0.000 2.414 156 G HA2 -0.094 3.872 3.960 0.010 0.000 0.215 156 G HA3 -0.094 3.872 3.960 0.010 0.000 0.215 156 G C 1.354 176.310 174.900 0.092 0.000 1.188 156 G CA 0.413 45.557 45.100 0.073 0.000 0.783 156 G HN 0.459 nan 8.290 nan 0.000 0.537 157 I N 0.717 121.350 120.570 0.105 0.000 2.286 157 I HA -0.153 4.023 4.170 0.010 0.000 0.248 157 I C 2.773 178.929 176.117 0.064 0.000 1.115 157 I CA 1.497 62.855 61.300 0.095 0.000 1.392 157 I CB -0.075 38.035 38.000 0.182 0.000 1.065 157 I HN 0.134 nan 8.210 nan 0.000 0.418 158 T N 0.156 114.721 114.554 0.020 0.000 2.708 158 T HA -0.183 4.173 4.350 0.010 0.000 0.266 158 T C 1.774 176.474 174.700 -0.000 0.000 1.037 158 T CA 2.247 64.322 62.100 -0.041 0.000 1.146 158 T CB -0.512 68.321 68.868 -0.058 0.000 0.865 158 T HN 0.589 nan 8.240 nan 0.000 0.435 159 T N -0.512 114.062 114.554 0.034 0.000 2.985 159 T HA -0.049 4.307 4.350 0.010 0.000 0.266 159 T C 1.776 176.499 174.700 0.037 0.000 1.076 159 T CA 0.636 62.748 62.100 0.019 0.000 1.135 159 T CB -0.683 68.195 68.868 0.018 0.000 0.890 159 T HN 0.439 nan 8.240 nan 0.000 0.480 160 Y N 2.280 122.556 120.300 -0.040 0.000 2.181 160 Y HA -0.007 4.548 4.550 0.009 0.000 0.288 160 Y C 2.824 178.697 175.900 -0.045 0.000 1.146 160 Y CA 1.550 59.625 58.100 -0.041 0.000 1.164 160 Y CB -0.232 38.205 38.460 -0.039 0.000 0.982 160 Y HN 0.071 nan 8.280 nan 0.000 0.515 161 R N 0.111 120.707 120.500 0.161 0.000 2.092 161 R HA -0.109 4.237 4.340 0.010 0.000 0.231 161 R C 2.321 178.599 176.300 -0.037 0.000 1.119 161 R CA 1.121 57.256 56.100 0.059 0.000 0.970 161 R CB -0.487 29.826 30.300 0.021 0.000 0.864 161 R HN 0.429 nan 8.270 nan 0.000 0.440 162 A N 0.255 123.048 122.820 -0.045 0.000 1.933 162 A HA -0.096 4.230 4.320 0.010 0.000 0.218 162 A C 2.206 179.731 177.584 -0.098 0.000 1.175 162 A CA 1.473 53.471 52.037 -0.066 0.000 0.628 162 A CB -0.472 18.488 19.000 -0.065 0.000 0.814 162 A HN 0.225 nan 8.150 nan 0.000 0.444 163 V N -0.070 119.765 119.914 -0.132 0.000 2.407 163 V HA -0.242 3.884 4.120 0.010 0.000 0.248 163 V C 2.651 178.639 176.094 -0.177 0.000 1.055 163 V CA 2.105 64.307 62.300 -0.164 0.000 1.049 163 V CB -0.752 30.945 31.823 -0.209 0.000 0.662 163 V HN 0.508 nan 8.190 nan 0.000 0.455 164 R N -0.044 120.331 120.500 -0.209 0.000 2.081 164 R HA -0.102 4.244 4.340 0.010 0.000 0.235 164 R C 2.343 178.593 176.300 -0.084 0.000 1.131 164 R CA 0.999 57.004 56.100 -0.158 0.000 0.960 164 R CB -0.246 29.975 30.300 -0.131 0.000 0.856 164 R HN 0.416 nan 8.270 nan 0.000 0.436 165 K N 0.167 120.529 120.400 -0.064 0.000 2.280 165 K HA -0.048 4.278 4.320 0.010 0.000 0.202 165 K C 1.766 178.333 176.600 -0.054 0.000 1.047 165 K CA 0.972 57.235 56.287 -0.039 0.000 0.942 165 K CB 0.015 32.499 32.500 -0.026 0.000 0.739 165 K HN 0.140 nan 8.250 nan 0.000 0.457 166 A N 0.992 123.766 122.820 -0.076 0.000 2.167 166 A HA -0.016 4.310 4.320 0.010 0.000 0.214 166 A C 0.656 178.199 177.584 -0.068 0.000 1.151 166 A CA 0.447 52.435 52.037 -0.081 0.000 0.735 166 A CB -0.146 18.796 19.000 -0.098 0.000 0.802 166 A HN 0.209 nan 8.150 nan 0.000 0.467 167 S N -1.040 114.622 115.700 -0.063 0.000 3.550 167 S HA -0.146 4.330 4.470 0.010 0.000 0.372 167 S C 0.068 174.638 174.600 -0.049 0.000 0.966 167 S CA 0.674 58.844 58.200 -0.050 0.000 1.229 167 S CB -2.079 61.099 63.200 -0.037 0.000 0.917 167 S HN 0.527 nan 8.310 nan 0.000 0.496 168 L N 1.419 122.607 121.223 -0.058 0.000 2.439 168 L HA 0.669 5.015 4.340 0.010 0.000 0.261 168 L C 0.584 177.429 176.870 -0.041 0.000 1.153 168 L CA -0.441 54.368 54.840 -0.051 0.000 0.808 168 L CB 0.697 42.720 42.059 -0.061 0.000 1.126 168 L HN 0.569 nan 8.230 nan 0.000 0.460 169 D N -0.706 119.675 120.400 -0.032 0.000 2.665 169 D HA 0.292 4.938 4.640 0.010 0.000 0.287 169 D C -2.558 173.731 176.300 -0.018 0.000 1.266 169 D CA -1.419 52.567 54.000 -0.024 0.000 0.830 169 D CB 1.120 41.909 40.800 -0.019 0.000 1.356 169 D HN 0.020 nan 8.370 nan 0.000 0.437 170 P HA -0.056 nan 4.420 nan 0.000 0.223 170 P C 1.079 178.377 177.300 -0.003 0.000 1.144 170 P CA 1.717 64.813 63.100 -0.007 0.000 0.783 170 P CB -0.069 31.628 31.700 -0.006 0.000 0.771 171 T N -4.742 109.809 114.554 -0.005 0.000 3.148 171 T HA 0.100 4.456 4.350 0.010 0.000 0.253 171 T C 0.683 175.381 174.700 -0.003 0.000 1.134 171 T CA 0.292 62.391 62.100 -0.003 0.000 1.051 171 T CB -0.304 68.561 68.868 -0.005 0.000 0.959 171 T HN 0.066 nan 8.240 nan 0.000 0.525 172 K N 0.565 120.961 120.400 -0.007 0.000 2.258 172 K HA 0.608 4.934 4.320 0.010 0.000 0.236 172 K C -0.892 175.706 176.600 -0.004 0.000 1.008 172 K CA -0.813 55.468 56.287 -0.010 0.000 0.869 172 K CB 1.906 34.395 32.500 -0.020 0.000 1.171 172 K HN -0.063 nan 8.250 nan 0.000 0.447 173 T N 1.572 116.122 114.554 -0.007 0.000 2.841 173 T HA 0.379 4.735 4.350 0.010 0.000 0.283 173 T C -1.258 173.432 174.700 -0.017 0.000 1.000 173 T CA -0.679 61.421 62.100 -0.001 0.000 0.977 173 T CB 1.023 69.893 68.868 0.003 0.000 0.979 173 T HN 0.307 nan 8.240 nan 0.000 0.446 174 L N 3.910 125.122 121.223 -0.019 0.000 2.329 174 L HA 0.835 5.181 4.340 0.010 0.000 0.279 174 L C -1.410 175.434 176.870 -0.044 0.000 1.014 174 L CA -0.914 53.899 54.840 -0.045 0.000 0.814 174 L CB 1.357 43.384 42.059 -0.054 0.000 1.257 174 L HN 0.565 nan 8.230 nan 0.000 0.424 175 L N 5.801 126.979 121.223 -0.074 0.000 2.305 175 L HA 0.659 5.005 4.340 0.010 0.000 0.284 175 L C -1.239 175.541 176.870 -0.150 0.000 1.013 175 L CA -0.269 54.515 54.840 -0.094 0.000 0.819 175 L CB 1.762 43.765 42.059 -0.092 0.000 1.227 175 L HN 0.427 nan 8.230 nan 0.000 0.417 176 V N 6.073 125.904 119.914 -0.138 0.000 2.347 176 V HA 0.405 4.531 4.120 0.010 0.000 0.280 176 V C -0.060 175.915 176.094 -0.199 0.000 1.021 176 V CA -0.732 61.476 62.300 -0.154 0.000 0.847 176 V CB 1.515 33.278 31.823 -0.100 0.000 0.990 176 V HN 0.539 nan 8.190 nan 0.000 0.444 177 V N 4.257 124.016 119.914 -0.258 0.000 2.498 177 V HA 0.602 4.728 4.120 0.010 0.000 0.279 177 V C 1.173 177.174 176.094 -0.155 0.000 1.048 177 V CA 0.774 62.888 62.300 -0.310 0.000 0.967 177 V CB 0.774 32.371 31.823 -0.377 0.000 0.988 177 V HN 1.242 nan 8.190 nan 0.000 0.473 178 G N 4.240 112.975 108.800 -0.109 0.000 2.212 178 G HA2 -0.148 3.818 3.960 0.010 0.000 0.255 178 G HA3 -0.148 3.818 3.960 0.010 0.000 0.255 178 G C 0.810 175.689 174.900 -0.035 0.000 1.062 178 G CA 0.359 45.432 45.100 -0.044 0.000 0.815 178 G HN 1.381 nan 8.290 nan 0.000 0.497 179 A N -0.601 122.191 122.820 -0.047 0.000 2.178 179 A HA 0.392 4.718 4.320 0.010 0.000 0.218 179 A C 2.421 179.998 177.584 -0.012 0.000 1.157 179 A CA 2.136 54.152 52.037 -0.034 0.000 0.689 179 A CB -0.167 18.809 19.000 -0.041 0.000 0.787 179 A HN 1.632 nan 8.150 nan 0.000 0.465 180 G N -0.906 107.893 108.800 -0.001 0.000 2.986 180 G HA2 0.393 4.359 3.960 0.010 0.000 0.213 180 G HA3 0.393 4.359 3.960 0.010 0.000 0.213 180 G C 0.773 175.686 174.900 0.021 0.000 1.156 180 G CA 0.581 45.687 45.100 0.010 0.000 0.763 180 G HN 0.692 nan 8.290 nan 0.000 0.547 181 G N -0.513 108.302 108.800 0.026 0.000 2.588 181 G HA2 0.408 4.374 3.960 0.010 0.000 0.281 181 G HA3 0.408 4.374 3.960 0.010 0.000 0.281 181 G C 1.278 176.205 174.900 0.044 0.000 1.236 181 G CA 0.165 45.292 45.100 0.045 0.000 0.969 181 G HN 0.184 nan 8.290 nan 0.000 0.504 182 G N -0.635 108.202 108.800 0.062 0.000 2.446 182 G HA2 -0.186 3.780 3.960 0.010 0.000 0.217 182 G HA3 -0.186 3.780 3.960 0.010 0.000 0.217 182 G C 1.705 176.635 174.900 0.050 0.000 1.168 182 G CA 1.099 46.233 45.100 0.057 0.000 0.771 182 G HN 0.386 nan 8.290 nan 0.000 0.551 183 L N 1.369 122.627 121.223 0.058 0.000 2.027 183 L HA 0.164 4.510 4.340 0.010 0.000 0.206 183 L C 3.011 179.892 176.870 0.019 0.000 1.074 183 L CA 2.042 56.909 54.840 0.044 0.000 0.745 183 L CB -0.994 41.094 42.059 0.049 0.000 0.898 183 L HN 0.220 nan 8.230 nan 0.000 0.433 184 G N -1.570 107.238 108.800 0.012 0.000 2.440 184 G HA2 -0.228 3.738 3.960 0.010 0.000 0.218 184 G HA3 -0.228 3.738 3.960 0.010 0.000 0.218 184 G C 0.911 175.807 174.900 -0.008 0.000 1.154 184 G CA 1.134 46.229 45.100 -0.008 0.000 0.767 184 G HN 0.491 nan 8.290 nan 0.000 0.552 188 V N 1.346 121.242 119.914 -0.029 0.000 2.295 188 V HA -0.303 3.823 4.120 0.010 0.000 0.246 188 V C 2.564 178.643 176.094 -0.026 0.000 1.049 188 V CA 2.573 64.855 62.300 -0.030 0.000 1.024 188 V CB -0.738 31.070 31.823 -0.024 0.000 0.648 188 V HN 0.625 nan 8.190 nan 0.000 0.447 189 Q N -0.717 119.073 119.800 -0.016 0.000 2.084 189 Q HA -0.181 4.165 4.340 0.010 0.000 0.202 189 Q C 2.281 178.273 176.000 -0.013 0.000 0.978 189 Q CA 1.868 57.664 55.803 -0.012 0.000 0.844 189 Q CB -0.204 28.532 28.738 -0.003 0.000 0.898 189 Q HN 0.604 nan 8.270 nan 0.000 0.426 190 I N 0.256 120.818 120.570 -0.013 0.000 2.202 190 I HA -0.248 3.928 4.170 0.010 0.000 0.242 190 I C 2.425 178.509 176.117 -0.056 0.000 1.091 190 I CA 0.895 62.183 61.300 -0.020 0.000 1.368 190 I CB -0.403 37.590 38.000 -0.012 0.000 1.058 190 I HN 0.131 nan 8.210 nan 0.000 0.410 191 A N 0.886 123.668 122.820 -0.063 0.000 1.940 191 A HA -0.293 4.033 4.320 0.010 0.000 0.219 191 A C 2.313 179.866 177.584 -0.051 0.000 1.176 191 A CA 2.245 54.240 52.037 -0.070 0.000 0.631 191 A CB -0.538 18.423 19.000 -0.065 0.000 0.814 191 A HN 0.384 nan 8.150 nan 0.000 0.446 192 K N -0.356 120.021 120.400 -0.039 0.000 2.155 192 K HA 0.098 4.424 4.320 0.010 0.000 0.203 192 K C 1.827 178.411 176.600 -0.027 0.000 1.052 192 K CA 1.282 57.550 56.287 -0.031 0.000 0.948 192 K CB -0.290 32.194 32.500 -0.028 0.000 0.728 192 K HN 0.319 nan 8.250 nan 0.000 0.448 193 A N 0.217 123.022 122.820 -0.025 0.000 2.021 193 A HA 0.039 4.365 4.320 0.010 0.000 0.216 193 A C 1.833 179.406 177.584 -0.019 0.000 1.163 193 A CA 1.065 53.093 52.037 -0.016 0.000 0.676 193 A CB -0.037 18.961 19.000 -0.003 0.000 0.818 193 A HN 0.278 nan 8.150 nan 0.000 0.453 194 V N -3.110 116.781 119.914 -0.039 0.000 3.556 194 V HA 0.201 4.327 4.120 0.010 0.000 0.287 194 V C 1.305 177.364 176.094 -0.057 0.000 1.422 194 V CA 1.279 63.549 62.300 -0.049 0.000 1.038 194 V CB 0.003 31.772 31.823 -0.090 0.000 0.850 194 V HN 0.547 nan 8.190 nan 0.000 0.437 195 S N -0.858 114.810 115.700 -0.054 0.000 2.593 195 S HA 0.462 4.938 4.470 0.010 0.000 0.235 195 S C 1.858 176.438 174.600 -0.033 0.000 1.059 195 S CA 1.022 59.192 58.200 -0.050 0.000 0.953 195 S CB 0.710 63.874 63.200 -0.060 0.000 0.897 195 S HN 1.792 nan 8.310 nan 0.000 0.507 196 G N 1.633 110.417 108.800 -0.028 0.000 2.184 196 G HA2 -0.175 3.791 3.960 0.010 0.000 0.264 196 G HA3 -0.175 3.791 3.960 0.010 0.000 0.264 196 G C 0.408 175.299 174.900 -0.014 0.000 0.975 196 G CA 0.195 45.284 45.100 -0.019 0.000 0.642 196 G HN 1.373 nan 8.290 nan 0.000 0.536 197 A N 0.031 122.839 122.820 -0.019 0.000 2.366 197 A HA 0.655 4.981 4.320 0.010 0.000 0.249 197 A C 0.824 178.409 177.584 0.002 0.000 1.084 197 A CA 1.031 53.061 52.037 -0.011 0.000 0.794 197 A CB 0.305 19.291 19.000 -0.022 0.000 1.034 197 A HN 0.766 nan 8.150 nan 0.000 0.491 198 T N 1.787 116.356 114.554 0.025 0.000 2.851 198 T HA 0.408 4.764 4.350 0.010 0.000 0.298 198 T C -0.040 174.695 174.700 0.059 0.000 0.977 198 T CA 0.687 62.825 62.100 0.063 0.000 1.126 198 T CB -0.221 68.719 68.868 0.119 0.000 0.916 198 T HN 0.362 nan 8.240 nan 0.000 0.529 199 I N 4.275 124.881 120.570 0.059 0.000 2.362 199 I HA 0.430 4.606 4.170 0.010 0.000 0.289 199 I C -0.166 176.004 176.117 0.087 0.000 0.994 199 I CA -0.614 60.710 61.300 0.040 0.000 1.158 199 I CB 1.277 39.276 38.000 -0.002 0.000 1.315 199 I HN 0.445 nan 8.210 nan 0.000 0.451 200 I N 5.224 125.837 120.570 0.072 0.000 2.377 200 I HA 0.518 4.694 4.170 0.010 0.000 0.293 200 I C 0.542 176.670 176.117 0.019 0.000 0.987 200 I CA -0.410 60.944 61.300 0.089 0.000 1.185 200 I CB 1.759 39.797 38.000 0.063 0.000 1.341 200 I HN 0.619 nan 8.210 nan 0.000 0.455 201 G N 4.895 113.709 108.800 0.024 0.000 2.415 201 G HA2 0.580 4.546 3.960 0.010 0.000 0.327 201 G HA3 0.580 4.546 3.960 0.010 0.000 0.327 201 G C -1.479 173.411 174.900 -0.017 0.000 1.182 201 G CA -0.472 44.619 45.100 -0.017 0.000 0.924 201 G HN 0.394 nan 8.290 nan 0.000 0.470 202 V N 1.842 121.718 119.914 -0.062 0.000 2.656 202 V HA 0.781 4.907 4.120 0.010 0.000 0.307 202 V C -1.431 174.640 176.094 -0.039 0.000 1.051 202 V CA -0.668 61.606 62.300 -0.043 0.000 0.893 202 V CB 2.033 33.812 31.823 -0.073 0.000 0.999 202 V HN 0.820 nan 8.190 nan 0.000 0.426 203 D N 2.039 122.444 120.400 0.008 0.000 2.759 203 D HA 0.391 5.037 4.640 0.010 0.000 0.321 203 D C 0.056 176.379 176.300 0.039 0.000 1.267 203 D CA 0.364 54.374 54.000 0.017 0.000 0.933 203 D CB 2.571 43.377 40.800 0.010 0.000 1.431 203 D HN 0.561 nan 8.370 nan 0.000 0.504 204 V N -3.174 116.761 119.914 0.036 0.000 3.556 204 V HA 0.593 4.719 4.120 0.010 0.000 0.287 204 V C 0.550 176.660 176.094 0.027 0.000 1.422 204 V CA 0.567 62.889 62.300 0.037 0.000 1.038 204 V CB 0.088 31.934 31.823 0.038 0.000 0.850 204 V HN 0.584 nan 8.190 nan 0.000 0.437 205 R N -0.495 120.019 120.500 0.024 0.000 2.803 205 R HA 0.839 5.185 4.340 0.010 0.000 0.276 205 R C 1.035 177.347 176.300 0.021 0.000 0.978 205 R CA 0.280 56.392 56.100 0.020 0.000 0.939 205 R CB 0.532 30.844 30.300 0.020 0.000 1.179 205 R HN 0.534 nan 8.270 nan 0.000 0.472 206 E N 0.690 120.902 120.200 0.019 0.000 2.110 206 E HA -0.213 4.143 4.350 0.010 0.000 0.193 206 E C 1.656 178.266 176.600 0.017 0.000 0.988 206 E CA 2.044 58.454 56.400 0.018 0.000 0.804 206 E CB -0.434 nan 29.700 nan 0.000 0.745 206 E HN 0.872 nan 8.360 nan 0.000 0.458 207 E N 0.494 120.704 120.200 0.017 0.000 2.051 207 E HA 0.044 4.400 4.350 0.010 0.000 0.192 207 E C 2.382 178.992 176.600 0.017 0.000 0.991 207 E CA 1.308 57.718 56.400 0.017 0.000 0.799 207 E CB -0.391 29.320 29.700 0.019 0.000 0.748 207 E HN 0.540 nan 8.360 nan 0.000 0.449 208 A N 0.844 123.676 122.820 0.020 0.000 1.877 208 A HA -0.172 4.154 4.320 0.010 0.000 0.216 208 A C 2.531 180.124 177.584 0.015 0.000 1.186 208 A CA 1.520 53.569 52.037 0.019 0.000 0.620 208 A CB -0.926 18.087 19.000 0.022 0.000 0.822 208 A HN 0.160 nan 8.150 nan 0.000 0.443 209 V N 0.116 120.040 119.914 0.016 0.000 2.392 209 V HA -0.252 3.874 4.120 0.010 0.000 0.249 209 V C 2.618 178.719 176.094 0.012 0.000 1.059 209 V CA 2.522 64.831 62.300 0.016 0.000 1.051 209 V CB -0.619 31.216 31.823 0.021 0.000 0.658 209 V HN 0.762 nan 8.190 nan 0.000 0.455 210 E N 0.584 120.791 120.200 0.011 0.000 2.107 210 E HA -0.095 4.261 4.350 0.010 0.000 0.191 210 E C 2.123 178.726 176.600 0.005 0.000 0.982 210 E CA 1.444 57.848 56.400 0.007 0.000 0.809 210 E CB -0.431 29.273 29.700 0.008 0.000 0.756 210 E HN 0.495 nan 8.360 nan 0.000 0.459 211 A N 0.850 123.675 122.820 0.007 0.000 1.933 211 A HA -0.028 4.298 4.320 0.010 0.000 0.218 211 A C 2.430 180.016 177.584 0.002 0.000 1.175 211 A CA 1.933 53.974 52.037 0.006 0.000 0.628 211 A CB -0.976 18.031 19.000 0.012 0.000 0.814 211 A HN 0.380 nan 8.150 nan 0.000 0.444 212 A N -0.254 122.567 122.820 0.002 0.000 1.902 212 A HA -0.159 4.167 4.320 0.010 0.000 0.217 212 A C 2.078 179.657 177.584 -0.008 0.000 1.181 212 A CA 2.317 54.352 52.037 -0.004 0.000 0.623 212 A CB -0.380 18.618 19.000 -0.003 0.000 0.818 212 A HN 0.419 nan 8.150 nan 0.000 0.443 213 K N -0.060 120.336 120.400 -0.007 0.000 2.097 213 K HA -0.036 4.290 4.320 0.010 0.000 0.205 213 K C 2.073 178.662 176.600 -0.018 0.000 1.050 213 K CA 1.449 57.727 56.287 -0.016 0.000 0.938 213 K CB -0.278 32.215 32.500 -0.013 0.000 0.718 213 K HN 0.436 nan 8.250 nan 0.000 0.442 214 R N -0.550 119.943 120.500 -0.011 0.000 2.096 214 R HA -0.000 4.346 4.340 0.010 0.000 0.235 214 R C 2.105 178.397 176.300 -0.012 0.000 1.127 214 R CA 1.222 57.316 56.100 -0.011 0.000 0.968 214 R CB -0.345 29.952 30.300 -0.005 0.000 0.861 214 R HN 0.237 nan 8.270 nan 0.000 0.440 215 A N -0.489 122.325 122.820 -0.011 0.000 2.121 215 A HA 0.075 4.401 4.320 0.010 0.000 0.218 215 A C 1.491 179.064 177.584 -0.018 0.000 1.154 215 A CA 1.367 53.398 52.037 -0.011 0.000 0.679 215 A CB -0.161 18.834 19.000 -0.009 0.000 0.795 215 A HN 0.490 nan 8.150 nan 0.000 0.458 216 G N -2.921 105.865 108.800 -0.024 0.000 2.183 216 G HA2 0.238 4.204 3.960 0.010 0.000 0.168 216 G HA3 0.238 4.204 3.960 0.010 0.000 0.168 216 G C 0.296 175.171 174.900 -0.041 0.000 1.008 216 G CA 0.026 45.107 45.100 -0.033 0.000 0.677 216 G HN 1.431 nan 8.290 nan 0.000 0.498 217 A N 0.522 123.320 122.820 -0.036 0.000 2.511 217 A HA 0.504 4.830 4.320 0.010 0.000 0.242 217 A C 1.253 178.791 177.584 -0.077 0.000 1.069 217 A CA 0.872 52.888 52.037 -0.035 0.000 0.763 217 A CB 0.297 19.289 19.000 -0.013 0.000 1.001 217 A HN 0.199 nan 8.150 nan 0.000 0.498 218 D N 0.090 120.428 120.400 -0.103 0.000 2.183 218 D HA 0.000 4.646 4.640 0.010 0.000 0.203 218 D C -0.520 175.461 176.300 -0.531 0.000 0.969 218 D CA 1.837 55.660 54.000 -0.295 0.000 0.842 218 D CB 0.022 40.655 40.800 -0.278 0.000 0.957 218 D HN 0.628 nan 8.370 nan 0.000 0.484 219 Y N -0.777 119.517 120.300 -0.011 0.000 2.470 219 Y HA 0.420 4.975 4.550 0.009 0.000 0.341 219 Y C -0.298 175.597 175.900 -0.008 0.000 1.021 219 Y CA -0.937 57.159 58.100 -0.006 0.000 1.025 219 Y CB 2.228 40.686 38.460 -0.003 0.000 1.266 219 Y HN -0.417 nan 8.280 nan 0.000 0.448 220 V N 4.454 124.453 119.914 0.142 0.000 2.789 220 V HA 0.555 4.681 4.120 0.010 0.000 0.311 220 V C -0.644 175.498 176.094 0.079 0.000 1.073 220 V CA -0.924 61.424 62.300 0.081 0.000 0.921 220 V CB 2.418 34.266 31.823 0.040 0.000 1.009 220 V HN 0.595 nan 8.190 nan 0.000 0.426 221 I N 3.165 123.772 120.570 0.061 0.000 2.465 221 I HA 0.423 4.599 4.170 0.010 0.000 0.291 221 I C -0.433 175.716 176.117 0.053 0.000 1.014 221 I CA -0.539 60.797 61.300 0.060 0.000 1.093 221 I CB 2.000 40.041 38.000 0.069 0.000 1.267 221 I HN 0.523 nan 8.210 nan 0.000 0.431 222 N N 4.780 123.510 118.700 0.050 0.000 2.500 222 N HA 0.287 5.034 4.740 0.010 0.000 0.236 222 N C 0.607 176.150 175.510 0.055 0.000 1.022 222 N CA -0.118 52.960 53.050 0.046 0.000 0.935 222 N CB 1.793 40.302 38.487 0.036 0.000 1.147 222 N HN 0.792 nan 8.380 nan 0.000 0.512 223 A N 2.646 125.509 122.820 0.071 0.000 2.178 223 A HA -0.062 4.264 4.320 0.010 0.000 0.218 223 A C 1.931 179.549 177.584 0.058 0.000 1.157 223 A CA 1.101 53.190 52.037 0.087 0.000 0.689 223 A CB -0.040 19.043 19.000 0.138 0.000 0.787 223 A HN 0.627 nan 8.150 nan 0.000 0.465 224 S N -0.865 114.861 115.700 0.044 0.000 2.446 224 S HA 0.090 4.566 4.470 0.010 0.000 0.225 224 S C 1.623 176.238 174.600 0.025 0.000 1.016 224 S CA 1.179 59.397 58.200 0.031 0.000 0.943 224 S CB -0.128 63.087 63.200 0.025 0.000 0.786 224 S HN 0.647 nan 8.310 nan 0.000 0.508 225 M N 0.355 119.972 119.600 0.027 0.000 2.337 225 M HA 0.254 4.740 4.480 0.010 0.000 0.256 225 M C -0.252 176.063 176.300 0.024 0.000 1.075 225 M CA 0.261 55.575 55.300 0.023 0.000 1.024 225 M CB 0.545 33.158 32.600 0.022 0.000 1.429 225 M HN 0.116 nan 8.290 nan 0.000 0.497 226 Q N 0.089 119.907 119.800 0.030 0.000 2.456 226 Q HA 0.287 4.633 4.340 0.010 0.000 0.283 226 Q C -1.251 174.768 176.000 0.031 0.000 1.084 226 Q CA -1.005 54.815 55.803 0.029 0.000 0.801 226 Q CB 2.037 30.795 28.738 0.034 0.000 1.434 226 Q HN -0.108 nan 8.270 nan 0.000 0.419 227 D N 2.182 122.596 120.400 0.024 0.000 2.336 227 D HA 0.100 4.746 4.640 0.010 0.000 0.249 227 D C -1.541 174.780 176.300 0.036 0.000 1.213 227 D CA -2.094 51.919 54.000 0.020 0.000 0.870 227 D CB 1.135 41.940 40.800 0.008 0.000 1.076 227 D HN 0.196 nan 8.370 nan 0.000 0.483 228 P HA -0.161 nan 4.420 nan 0.000 0.215 228 P C 1.798 179.155 177.300 0.095 0.000 1.153 228 P CA 0.856 64.023 63.100 0.112 0.000 0.853 228 P CB 0.417 32.251 31.700 0.223 0.000 0.788 229 L N -0.606 120.645 121.223 0.047 0.000 2.056 229 L HA -0.117 4.229 4.340 0.010 0.000 0.207 229 L C 2.850 179.736 176.870 0.026 0.000 1.078 229 L CA 1.608 56.470 54.840 0.037 0.000 0.749 229 L CB -1.268 40.791 42.059 -0.001 0.000 0.901 229 L HN -0.044 nan 8.230 nan 0.000 0.433 230 A N -0.460 122.369 122.820 0.015 0.000 1.902 230 A HA -0.177 4.149 4.320 0.010 0.000 0.217 230 A C 2.232 179.817 177.584 0.002 0.000 1.181 230 A CA 1.321 53.362 52.037 0.007 0.000 0.623 230 A CB -0.310 18.693 19.000 0.004 0.000 0.818 230 A HN 0.307 nan 8.150 nan 0.000 0.443 231 E N -0.028 120.177 120.200 0.010 0.000 2.051 231 E HA -0.141 4.215 4.350 0.010 0.000 0.192 231 E C 1.969 178.553 176.600 -0.026 0.000 0.991 231 E CA 1.082 57.480 56.400 -0.004 0.000 0.799 231 E CB -0.386 29.324 29.700 0.016 0.000 0.748 231 E HN 0.716 nan 8.360 nan 0.000 0.449 232 I N 0.877 121.449 120.570 0.003 0.000 2.226 232 I HA -0.270 3.907 4.170 0.010 0.000 0.245 232 I C 2.458 178.558 176.117 -0.028 0.000 1.100 232 I CA 0.950 62.245 61.300 -0.009 0.000 1.374 232 I CB -0.131 37.898 38.000 0.048 0.000 1.057 232 I HN -0.046 nan 8.210 nan 0.000 0.413 233 R N 0.334 120.827 120.500 -0.011 0.000 2.120 233 R HA -0.131 4.215 4.340 0.010 0.000 0.234 233 R C 2.249 178.527 176.300 -0.036 0.000 1.123 233 R CA 1.101 57.192 56.100 -0.016 0.000 0.975 233 R CB -0.759 29.539 30.300 -0.003 0.000 0.866 233 R HN 0.418 nan 8.270 nan 0.000 0.446 234 R N 0.659 121.132 120.500 -0.045 0.000 2.062 234 R HA -0.030 4.316 4.340 0.010 0.000 0.231 234 R C 2.352 178.591 176.300 -0.101 0.000 1.136 234 R CA 1.292 57.358 56.100 -0.057 0.000 0.948 234 R CB -0.298 29.972 30.300 -0.049 0.000 0.845 234 R HN 0.094 nan 8.270 nan 0.000 0.430 235 I N 0.762 121.233 120.570 -0.164 0.000 2.208 235 I HA -0.250 3.926 4.170 0.010 0.000 0.245 235 I C 1.985 177.974 176.117 -0.213 0.000 1.097 235 I CA 1.928 63.047 61.300 -0.302 0.000 1.363 235 I CB -0.339 37.369 38.000 -0.488 0.000 1.051 235 I HN 0.400 nan 8.210 nan 0.000 0.413 236 T N -2.416 112.059 114.554 -0.131 0.000 3.219 236 T HA 0.118 4.474 4.350 0.010 0.000 0.249 236 T C 0.516 175.186 174.700 -0.050 0.000 1.099 236 T CA -0.227 61.826 62.100 -0.078 0.000 0.988 236 T CB -0.413 68.426 68.868 -0.049 0.000 0.999 236 T HN 0.434 nan 8.240 nan 0.000 0.550 237 E N 0.709 120.877 120.200 -0.052 0.000 2.360 237 E HA -0.243 4.113 4.350 0.010 0.000 0.238 237 E C 0.389 176.977 176.600 -0.020 0.000 1.186 237 E CA 0.340 56.721 56.400 -0.031 0.000 0.719 237 E CB -2.189 27.496 29.700 -0.024 0.000 1.236 237 E HN 0.608 nan 8.360 nan 0.000 0.386 238 S N -2.411 113.278 115.700 -0.019 0.000 2.857 238 S HA -0.296 4.180 4.470 0.010 0.000 0.268 238 S C 1.267 175.865 174.600 -0.003 0.000 1.297 238 S CA 1.799 59.993 58.200 -0.009 0.000 1.280 238 S CB -0.686 62.511 63.200 -0.005 0.000 1.562 238 S HN 0.529 nan 8.310 nan 0.000 0.661 239 K N 1.591 121.987 120.400 -0.007 0.000 2.103 239 K HA 0.228 4.554 4.320 0.010 0.000 0.204 239 K C 1.134 177.736 176.600 0.004 0.000 1.052 239 K CA 1.352 57.637 56.287 -0.002 0.000 0.945 239 K CB -0.273 32.223 32.500 -0.007 0.000 0.722 239 K HN 0.825 nan 8.250 nan 0.000 0.443 240 G N 0.349 109.150 108.800 0.003 0.000 2.712 240 G HA2 -0.201 3.765 3.960 0.010 0.000 0.683 240 G HA3 -0.201 3.765 3.960 0.010 0.000 0.683 240 G C -0.522 174.382 174.900 0.007 0.000 1.320 240 G CA -0.369 44.740 45.100 0.015 0.000 0.847 240 G HN 0.418 nan 8.290 nan 0.000 0.553 241 V N -2.120 117.803 119.914 0.015 0.000 2.644 241 V HA 0.661 4.787 4.120 0.010 0.000 0.295 241 V C 0.968 177.056 176.094 -0.010 0.000 1.053 241 V CA 0.336 62.635 62.300 -0.001 0.000 0.987 241 V CB 1.847 33.669 31.823 -0.002 0.000 1.006 241 V HN 0.707 nan 8.190 nan 0.000 0.472 242 D N 2.282 122.668 120.400 -0.022 0.000 2.347 242 D HA 0.304 4.950 4.640 0.010 0.000 0.215 242 D C 0.645 176.915 176.300 -0.050 0.000 0.976 242 D CA 1.566 55.547 54.000 -0.032 0.000 0.884 242 D CB 0.910 41.693 40.800 -0.029 0.000 0.915 242 D HN 0.935 nan 8.370 nan 0.000 0.526 243 A N 0.113 122.898 122.820 -0.058 0.000 2.594 243 A HA 0.512 4.838 4.320 0.010 0.000 0.296 243 A C -1.339 176.171 177.584 -0.123 0.000 1.061 243 A CA -0.573 51.408 52.037 -0.093 0.000 0.689 243 A CB 1.745 20.687 19.000 -0.096 0.000 1.280 243 A HN -0.086 nan 8.150 nan 0.000 0.406 244 V N 2.179 121.964 119.914 -0.215 0.000 2.588 244 V HA 0.496 4.622 4.120 0.010 0.000 0.304 244 V C -0.610 175.234 176.094 -0.416 0.000 1.042 244 V CA -0.270 61.831 62.300 -0.332 0.000 0.877 244 V CB 1.782 33.296 31.823 -0.516 0.000 0.996 244 V HN 0.727 nan 8.190 nan 0.000 0.425 245 I N 3.793 124.171 120.570 -0.319 0.000 2.328 245 I HA 0.353 4.529 4.170 0.010 0.000 0.287 245 I C -0.763 175.188 176.117 -0.276 0.000 1.012 245 I CA -0.186 60.955 61.300 -0.264 0.000 1.195 245 I CB 1.400 39.299 38.000 -0.168 0.000 1.350 245 I HN 0.554 nan 8.210 nan 0.000 0.464 246 D N 7.386 127.610 120.400 -0.293 0.000 2.427 246 D HA 0.266 4.912 4.640 0.010 0.000 0.226 246 D C 0.519 176.779 176.300 -0.066 0.000 1.076 246 D CA -0.308 53.588 54.000 -0.172 0.000 0.849 246 D CB 1.340 42.077 40.800 -0.105 0.000 1.052 246 D HN 0.419 nan 8.370 nan 0.000 0.515 247 L N 3.072 124.263 121.223 -0.054 0.000 2.599 247 L HA 0.148 4.494 4.340 0.010 0.000 0.230 247 L C 1.432 178.305 176.870 0.005 0.000 1.141 247 L CA 0.108 54.933 54.840 -0.025 0.000 0.877 247 L CB -0.130 41.915 42.059 -0.025 0.000 1.009 247 L HN 0.308 nan 8.230 nan 0.000 0.447 248 N N 0.203 118.920 118.700 0.028 0.000 2.677 248 N HA 0.028 4.774 4.740 0.010 0.000 0.242 248 N C 0.082 175.634 175.510 0.069 0.000 1.044 248 N CA 0.190 53.270 53.050 0.051 0.000 0.934 248 N CB 0.242 38.765 38.487 0.061 0.000 1.595 248 N HN 0.112 nan 8.380 nan 0.000 0.459 249 N N 1.037 119.801 118.700 0.107 0.000 2.738 249 N HA -0.158 4.588 4.740 0.010 0.000 0.249 249 N C -0.547 175.011 175.510 0.081 0.000 1.047 249 N CA 0.449 53.569 53.050 0.117 0.000 0.707 249 N CB -1.035 37.501 38.487 0.082 0.000 0.937 249 N HN 0.361 nan 8.380 nan 0.000 0.545 250 S N -1.370 114.386 115.700 0.094 0.000 2.681 250 S HA 0.249 4.725 4.470 0.010 0.000 0.270 250 S C 1.147 175.787 174.600 0.068 0.000 1.209 250 S CA -0.719 57.526 58.200 0.074 0.000 0.988 250 S CB 2.030 65.274 63.200 0.073 0.000 1.006 250 S HN 0.307 nan 8.310 nan 0.000 0.558 251 E N 0.563 120.794 120.200 0.053 0.000 2.118 251 E HA -0.200 4.156 4.350 0.010 0.000 0.195 251 E C 1.897 178.529 176.600 0.052 0.000 0.992 251 E CA 1.231 57.661 56.400 0.049 0.000 0.804 251 E CB -0.108 29.620 29.700 0.046 0.000 0.741 251 E HN 0.710 nan 8.360 nan 0.000 0.458 252 K N -0.398 120.036 120.400 0.057 0.000 1.985 252 K HA -0.149 4.177 4.320 0.010 0.000 0.210 252 K C 2.336 178.988 176.600 0.087 0.000 1.047 252 K CA 2.068 58.389 56.287 0.057 0.000 0.932 252 K CB -0.188 32.348 32.500 0.059 0.000 0.716 252 K HN 0.241 nan 8.250 nan 0.000 0.439 253 T N -0.585 114.066 114.554 0.162 0.000 2.857 253 T HA -0.065 4.291 4.350 0.010 0.000 0.266 253 T C 1.938 176.798 174.700 0.266 0.000 1.048 253 T CA 0.888 63.174 62.100 0.310 0.000 1.139 253 T CB -0.378 68.714 68.868 0.374 0.000 0.874 253 T HN 0.144 nan 8.240 nan 0.000 0.455 254 L N 2.131 123.453 121.223 0.165 0.000 2.275 254 L HA 0.002 4.348 4.340 0.010 0.000 0.215 254 L C 2.927 179.822 176.870 0.042 0.000 1.119 254 L CA 1.287 56.174 54.840 0.079 0.000 0.790 254 L CB -0.637 41.427 42.059 0.008 0.000 0.919 254 L HN 0.515 nan 8.230 nan 0.000 0.443 255 S N -2.133 113.589 115.700 0.035 0.000 2.528 255 S HA 0.050 4.526 4.470 0.010 0.000 0.219 255 S C 1.454 176.032 174.600 -0.037 0.000 0.985 255 S CA 0.094 58.299 58.200 0.010 0.000 0.914 255 S CB 0.319 63.521 63.200 0.003 0.000 0.776 255 S HN 0.153 nan 8.310 nan 0.000 0.526 256 V N -0.383 119.472 119.914 -0.099 0.000 2.950 256 V HA 0.186 4.312 4.120 0.010 0.000 0.231 256 V C 1.730 177.688 176.094 -0.227 0.000 1.205 256 V CA 0.427 62.567 62.300 -0.267 0.000 1.239 256 V CB -0.886 30.571 31.823 -0.611 0.000 1.050 256 V HN 0.364 nan 8.190 nan 0.000 0.498 257 Y N 0.746 121.152 120.300 0.177 0.000 2.333 257 Y HA -0.042 4.514 4.550 0.010 0.000 0.290 257 Y C -0.254 175.842 175.900 0.326 0.000 1.144 257 Y CA 0.890 59.148 58.100 0.263 0.000 1.228 257 Y CB -2.053 36.601 38.460 0.324 0.000 0.985 257 Y HN 0.371 nan 8.280 nan 0.000 0.542 258 P HA -0.146 nan 4.420 nan 0.000 0.220 258 P C 0.982 178.429 177.300 0.245 0.000 1.148 258 P CA 1.744 64.941 63.100 0.161 0.000 0.803 258 P CB -0.019 31.729 31.700 0.079 0.000 0.782 259 K N -0.611 119.915 120.400 0.211 0.000 2.362 259 K HA 0.000 4.326 4.320 0.010 0.000 0.200 259 K C 1.853 178.534 176.600 0.134 0.000 1.046 259 K CA 1.100 57.481 56.287 0.156 0.000 0.952 259 K CB -0.352 32.193 32.500 0.075 0.000 0.753 259 K HN 0.075 nan 8.250 nan 0.000 0.466 260 A N 0.983 123.905 122.820 0.170 0.000 2.208 260 A HA 0.071 4.397 4.320 0.010 0.000 0.209 260 A C 0.724 178.381 177.584 0.122 0.000 1.161 260 A CA 0.121 52.250 52.037 0.153 0.000 0.782 260 A CB -0.232 18.906 19.000 0.230 0.000 0.816 260 A HN 0.107 nan 8.150 nan 0.000 0.477 261 L N 0.500 121.800 121.223 0.128 0.000 2.426 261 L HA 0.375 4.721 4.340 0.010 0.000 0.271 261 L C 0.906 177.801 176.870 0.041 0.000 1.169 261 L CA -0.468 54.414 54.840 0.070 0.000 0.836 261 L CB 0.739 42.816 42.059 0.030 0.000 1.112 261 L HN 0.287 nan 8.230 nan 0.000 0.465 262 A N 3.917 126.747 122.820 0.017 0.000 2.272 262 A HA 0.347 4.673 4.320 0.010 0.000 0.275 262 A C -0.009 177.574 177.584 -0.002 0.000 1.096 262 A CA -0.579 51.463 52.037 0.009 0.000 0.822 262 A CB 0.273 19.272 19.000 -0.001 0.000 1.088 262 A HN 0.714 nan 8.150 nan 0.000 0.495 263 K N 0.601 121.002 120.400 0.001 0.000 2.485 263 K HA 0.125 4.451 4.320 0.010 0.000 0.277 263 K C -0.001 176.588 176.600 -0.018 0.000 0.990 263 K CA 0.605 56.889 56.287 -0.003 0.000 0.994 263 K CB 0.119 32.621 32.500 0.003 0.000 0.906 263 K HN 0.703 nan 8.250 nan 0.000 0.488 264 Q N -1.285 118.497 119.800 -0.030 0.000 2.416 264 Q HA -0.167 4.179 4.340 0.010 0.000 0.235 264 Q C 0.359 176.324 176.000 -0.058 0.000 0.773 264 Q CA 0.690 56.469 55.803 -0.040 0.000 1.286 264 Q CB -1.843 26.879 28.738 -0.027 0.000 1.556 264 Q HN 0.906 nan 8.270 nan 0.000 0.650 265 G N 1.161 109.921 108.800 -0.067 0.000 2.491 265 G HA2 0.286 4.252 3.960 0.010 0.000 0.242 265 G HA3 0.286 4.252 3.960 0.010 0.000 0.242 265 G C -0.257 174.569 174.900 -0.124 0.000 1.266 265 G CA -0.260 44.794 45.100 -0.076 0.000 0.844 265 G HN 0.026 nan 8.290 nan 0.000 0.571 266 K N 1.088 121.422 120.400 -0.109 0.000 2.265 266 K HA 0.180 4.506 4.320 0.010 0.000 0.267 266 K C -1.535 174.995 176.600 -0.116 0.000 0.994 266 K CA -0.618 55.594 56.287 -0.123 0.000 0.860 266 K CB 2.154 34.601 32.500 -0.089 0.000 1.099 266 K HN 0.548 nan 8.250 nan 0.000 0.448 267 Y N 3.733 123.869 120.300 -0.273 0.000 2.504 267 Y HA 0.174 4.729 4.550 0.009 0.000 0.339 267 Y C -0.244 175.621 175.900 -0.059 0.000 0.974 267 Y CA -0.532 57.462 58.100 -0.178 0.000 1.232 267 Y CB 0.477 38.757 38.460 -0.299 0.000 1.108 267 Y HN 0.281 nan 8.280 nan 0.000 0.509 271 G N 0.056 108.832 108.800 -0.039 0.000 2.432 271 G HA2 0.483 4.449 3.960 0.010 0.000 0.257 271 G HA3 0.483 4.449 3.960 0.010 0.000 0.257 271 G C 0.428 175.249 174.900 -0.131 0.000 1.238 271 G CA -0.136 44.935 45.100 -0.049 0.000 0.838 271 G HN 0.244 nan 8.290 nan 0.000 0.547 272 L N 0.771 121.873 121.223 -0.201 0.000 2.554 272 L HA 0.334 4.680 4.340 0.010 0.000 0.225 272 L C -0.209 176.186 176.870 -0.791 0.000 1.104 272 L CA 0.229 54.777 54.840 -0.487 0.000 0.866 272 L CB 0.134 41.807 42.059 -0.643 0.000 1.047 272 L HN 0.369 nan 8.230 nan 0.000 0.468 273 F N -0.336 119.518 119.950 -0.161 0.000 2.676 273 F HA 0.568 5.102 4.527 0.011 0.000 0.371 273 F C 0.514 176.279 175.800 -0.058 0.000 1.141 273 F CA -0.667 57.254 58.000 -0.132 0.000 1.133 273 F CB 1.169 40.069 39.000 -0.167 0.000 1.376 273 F HN -0.182 nan 8.300 nan 0.000 0.491 274 G N 0.388 109.217 108.800 0.048 0.000 3.058 274 G HA2 0.797 4.763 3.960 0.010 0.000 0.282 274 G HA3 0.797 4.763 3.960 0.010 0.000 0.282 274 G C -1.186 173.727 174.900 0.022 0.000 1.248 274 G CA -0.258 44.871 45.100 0.047 0.000 0.822 274 G HN 0.643 nan 8.290 nan 0.000 0.579 275 A N -1.059 121.763 122.820 0.005 0.000 2.517 275 A HA 0.726 5.052 4.320 0.010 0.000 0.280 275 A C -0.691 176.842 177.584 -0.084 0.000 1.353 275 A CA -0.374 51.652 52.037 -0.018 0.000 0.907 275 A CB 0.395 19.395 19.000 -0.000 0.000 1.495 275 A HN 0.440 nan 8.150 nan 0.000 0.506 276 D N -0.262 120.049 120.400 -0.149 0.000 2.193 276 D HA 0.453 5.099 4.640 0.010 0.000 0.249 276 D C -0.759 175.262 176.300 -0.465 0.000 1.034 276 D CA -0.082 53.734 54.000 -0.307 0.000 0.902 276 D CB 1.650 42.216 40.800 -0.391 0.000 1.182 276 D HN 0.302 nan 8.370 nan 0.000 0.436 277 L N 2.851 123.805 121.223 -0.448 0.000 2.292 277 L HA 0.275 4.621 4.340 0.010 0.000 0.284 277 L C -0.946 175.616 176.870 -0.513 0.000 1.065 277 L CA -0.095 54.488 54.840 -0.428 0.000 0.806 277 L CB 0.677 42.471 42.059 -0.441 0.000 1.175 277 L HN 0.281 nan 8.230 nan 0.000 0.431 278 H N 5.530 124.548 119.070 -0.087 0.000 2.727 278 H HA 0.396 4.958 4.556 0.011 0.000 0.330 278 H C -1.696 173.641 175.328 0.015 0.000 0.986 278 H CA -0.319 55.703 56.048 -0.043 0.000 1.251 278 H CB 1.320 31.057 29.762 -0.042 0.000 1.493 278 H HN 0.685 nan 8.280 nan 0.000 0.515 279 Y N 1.280 121.565 120.300 -0.025 0.000 2.519 279 Y HA 0.125 4.683 4.550 0.013 0.000 0.336 279 Y C -0.505 175.442 175.900 0.078 0.000 1.089 279 Y CA -0.842 57.252 58.100 -0.010 0.000 1.025 279 Y CB 1.250 39.622 38.460 -0.146 0.000 1.318 279 Y HN 0.631 nan 8.280 nan 0.000 0.452 280 H N 4.318 123.280 119.070 -0.179 0.000 3.082 280 H HA 0.338 4.900 4.556 0.011 0.000 0.275 280 H C 0.805 176.203 175.328 0.118 0.000 1.032 280 H CA 0.597 56.615 56.048 -0.050 0.000 1.477 280 H CB 1.249 30.931 29.762 -0.133 0.000 1.520 280 H HN 0.845 nan 8.280 nan 0.000 0.521 281 A N 7.104 129.875 122.820 -0.082 0.000 1.917 281 A HA -0.116 4.210 4.320 0.010 0.000 0.219 281 A C -0.355 177.148 177.584 -0.135 0.000 1.182 281 A CA 1.308 53.313 52.037 -0.053 0.000 0.633 281 A CB -1.196 17.771 19.000 -0.054 0.000 0.819 281 A HN 0.643 nan 8.150 nan 0.000 0.448 282 P HA -0.120 nan 4.420 nan 0.000 0.219 282 P C 1.467 178.725 177.300 -0.069 0.000 1.146 282 P CA 0.711 63.663 63.100 -0.246 0.000 0.808 282 P CB -0.008 31.475 31.700 -0.362 0.000 0.779 283 L N -1.210 120.013 121.223 -0.001 0.000 2.217 283 L HA -0.017 4.329 4.340 0.010 0.000 0.211 283 L C 1.963 178.960 176.870 0.210 0.000 1.107 283 L CA 1.455 56.385 54.840 0.150 0.000 0.783 283 L CB -0.836 41.353 42.059 0.217 0.000 0.919 283 L HN -0.104 nan 8.230 nan 0.000 0.442 284 I N -1.297 119.410 120.570 0.228 0.000 2.286 284 I HA -0.243 3.933 4.170 0.010 0.000 0.245 284 I C 2.115 178.277 176.117 0.075 0.000 1.104 284 I CA 1.403 62.803 61.300 0.166 0.000 1.397 284 I CB -0.587 37.519 38.000 0.175 0.000 1.072 284 I HN 0.209 nan 8.210 nan 0.000 0.417 285 T N 1.316 115.900 114.554 0.050 0.000 2.674 285 T HA -0.134 4.222 4.350 0.010 0.000 0.265 285 T C 1.971 176.686 174.700 0.024 0.000 1.039 285 T CA 1.288 63.403 62.100 0.024 0.000 1.150 285 T CB -0.371 68.499 68.868 0.005 0.000 0.864 285 T HN 0.195 nan 8.240 nan 0.000 0.427 286 L N 1.450 122.691 121.223 0.031 0.000 2.083 286 L HA -0.096 4.250 4.340 0.010 0.000 0.209 286 L C 2.612 179.502 176.870 0.032 0.000 1.083 286 L CA 1.447 56.306 54.840 0.030 0.000 0.752 286 L CB -0.399 41.683 42.059 0.038 0.000 0.899 286 L HN 0.366 nan 8.230 nan 0.000 0.433 287 S N -2.190 113.536 115.700 0.043 0.000 2.535 287 S HA 0.025 4.501 4.470 0.010 0.000 0.214 287 S C 0.754 175.358 174.600 0.008 0.000 0.980 287 S CA -0.226 57.994 58.200 0.032 0.000 0.907 287 S CB 0.066 63.298 63.200 0.054 0.000 0.790 287 S HN 0.422 nan 8.310 nan 0.000 0.510 288 E N 1.043 121.246 120.200 0.005 0.000 2.539 288 E HA -0.203 4.153 4.350 0.010 0.000 0.253 288 E C 0.245 176.818 176.600 -0.044 0.000 1.145 288 E CA 0.752 57.145 56.400 -0.012 0.000 0.738 288 E CB -1.941 27.753 29.700 -0.010 0.000 1.308 288 E HN 0.905 nan 8.360 nan 0.000 0.409 289 I N -2.313 118.215 120.570 -0.069 0.000 3.211 289 I HA 0.225 4.401 4.170 0.010 0.000 0.297 289 I C 0.423 176.417 176.117 -0.206 0.000 1.095 289 I CA -0.370 60.828 61.300 -0.169 0.000 1.239 289 I CB 0.485 38.318 38.000 -0.278 0.000 1.455 289 I HN -0.088 nan 8.210 nan 0.000 0.630 290 Q N 1.680 121.291 119.800 -0.315 0.000 2.331 290 Q HA 0.501 4.847 4.340 0.010 0.000 0.272 290 Q C -1.842 173.916 176.000 -0.402 0.000 1.062 290 Q CA -0.493 55.170 55.803 -0.233 0.000 0.806 290 Q CB 2.780 31.454 28.738 -0.108 0.000 1.312 290 Q HN 0.515 nan 8.270 nan 0.000 0.431 291 F N 1.737 121.667 119.950 -0.033 0.000 2.411 291 F HA 0.497 5.032 4.527 0.013 0.000 0.352 291 F C 0.005 175.813 175.800 0.013 0.000 1.123 291 F CA -0.865 57.135 58.000 -0.001 0.000 1.044 291 F CB 1.692 40.646 39.000 -0.076 0.000 1.135 291 F HN 0.264 nan 8.300 nan 0.000 0.461 292 V N 1.025 121.040 119.914 0.167 0.000 2.638 292 V HA 0.961 5.087 4.120 0.010 0.000 0.306 292 V C -0.182 175.961 176.094 0.081 0.000 1.052 292 V CA -0.738 61.618 62.300 0.094 0.000 0.885 292 V CB 1.168 33.015 31.823 0.040 0.000 0.999 292 V HN 0.815 nan 8.190 nan 0.000 0.424 293 G N 2.058 110.894 108.800 0.060 0.000 2.448 293 G HA2 0.565 4.531 3.960 0.010 0.000 0.285 293 G HA3 0.565 4.531 3.960 0.010 0.000 0.285 293 G C -0.455 174.461 174.900 0.027 0.000 1.176 293 G CA -0.239 44.883 45.100 0.037 0.000 0.852 293 G HN 1.311 nan 8.290 nan 0.000 0.530 294 S N -0.002 115.703 115.700 0.007 0.000 2.619 294 S HA 0.551 5.027 4.470 0.010 0.000 0.280 294 S C -1.394 173.191 174.600 -0.024 0.000 1.150 294 S CA -0.581 57.622 58.200 0.004 0.000 0.978 294 S CB 1.205 64.395 63.200 -0.016 0.000 1.041 294 S HN 0.663 nan 8.310 nan 0.000 0.485 295 L N 7.334 128.556 121.223 -0.002 0.000 2.381 295 L HA 0.680 5.026 4.340 0.010 0.000 0.274 295 L C 0.728 177.488 176.870 -0.184 0.000 0.988 295 L CA 0.046 54.846 54.840 -0.067 0.000 0.824 295 L CB 1.500 43.568 42.059 0.014 0.000 1.263 295 L HN 0.897 nan 8.230 nan 0.000 0.410 296 V N 2.487 122.156 119.914 -0.408 0.000 0.690 296 V HA -0.129 3.997 4.120 0.010 0.000 0.092 296 V C 0.442 176.241 176.094 -0.492 0.000 0.783 296 V CA 0.895 62.794 62.300 -0.669 0.000 3.099 296 V CB -2.147 28.677 31.823 -1.665 0.000 0.191 296 V HN 1.779 nan 8.190 nan 0.000 0.090 297 G N -0.117 108.304 108.800 -0.632 0.000 2.523 297 G HA2 0.685 4.651 3.960 0.010 0.000 0.291 297 G HA3 0.685 4.651 3.960 0.010 0.000 0.291 297 G C -1.157 173.431 174.900 -0.520 0.000 1.450 297 G CA -0.231 44.534 45.100 -0.559 0.000 0.790 297 G HN 1.830 nan 8.290 nan 0.000 0.496 298 N N -0.960 117.556 118.700 -0.307 0.000 2.643 298 N HA 0.271 5.017 4.740 0.010 0.000 0.305 298 N C 1.040 176.623 175.510 0.121 0.000 1.283 298 N CA -0.622 52.441 53.050 0.022 0.000 0.946 298 N CB 0.577 39.160 38.487 0.160 0.000 1.149 298 N HN 0.353 nan 8.380 nan 0.000 0.600 299 Q N -0.590 119.309 119.800 0.166 0.000 2.170 299 Q HA -0.121 4.225 4.340 0.010 0.000 0.203 299 Q C 1.587 177.683 176.000 0.160 0.000 0.976 299 Q CA 1.399 57.307 55.803 0.175 0.000 0.858 299 Q CB -0.425 28.379 28.738 0.111 0.000 0.907 299 Q HN 0.753 nan 8.270 nan 0.000 0.433 300 S N 0.662 116.427 115.700 0.109 0.000 2.383 300 S HA -0.125 4.351 4.470 0.010 0.000 0.227 300 S C 1.325 175.940 174.600 0.025 0.000 1.026 300 S CA 1.067 59.315 58.200 0.080 0.000 0.981 300 S CB 0.056 63.309 63.200 0.088 0.000 0.818 300 S HN 0.258 nan 8.310 nan 0.000 0.472 301 D N 0.325 120.743 120.400 0.030 0.000 2.144 301 D HA -0.054 4.592 4.640 0.010 0.000 0.200 301 D C 1.547 177.676 176.300 -0.284 0.000 0.978 301 D CA 0.828 54.762 54.000 -0.110 0.000 0.833 301 D CB -0.455 40.367 40.800 0.036 0.000 0.961 301 D HN 0.490 nan 8.370 nan 0.000 0.470 302 F N 1.371 121.209 119.950 -0.186 0.000 2.134 302 F HA -0.151 4.381 4.527 0.007 0.000 0.299 302 F C 2.101 177.752 175.800 -0.249 0.000 1.097 302 F CA 0.719 58.620 58.000 -0.164 0.000 1.264 302 F CB -0.277 38.721 39.000 -0.002 0.000 1.001 302 F HN -0.123 nan 8.300 nan 0.000 0.479 303 L N 0.514 121.679 121.223 -0.097 0.000 2.083 303 L HA 0.009 4.355 4.340 0.010 0.000 0.209 303 L C 2.433 179.083 176.870 -0.367 0.000 1.083 303 L CA 2.164 56.886 54.840 -0.197 0.000 0.752 303 L CB -1.504 40.575 42.059 0.032 0.000 0.899 303 L HN 0.214 nan 8.230 nan 0.000 0.433 304 G N -0.569 107.968 108.800 -0.438 0.000 2.404 304 G HA2 -0.184 3.782 3.960 0.010 0.000 0.215 304 G HA3 -0.184 3.782 3.960 0.010 0.000 0.215 304 G C 0.949 175.481 174.900 -0.614 0.000 1.174 304 G CA 0.666 45.463 45.100 -0.505 0.000 0.780 304 G HN 0.316 nan 8.290 nan 0.000 0.537 308 L N 0.935 122.088 121.223 -0.117 0.000 2.017 308 L HA -0.052 4.295 4.340 0.010 0.000 0.208 308 L C 2.538 179.377 176.870 -0.053 0.000 1.073 308 L CA 1.952 56.765 54.840 -0.045 0.000 0.745 308 L CB -0.361 41.700 42.059 0.002 0.000 0.894 308 L HN 0.302 nan 8.230 nan 0.000 0.432 309 A N -0.726 122.037 122.820 -0.094 0.000 1.898 309 A HA -0.174 4.152 4.320 0.010 0.000 0.216 309 A C 2.160 179.714 177.584 -0.050 0.000 1.181 309 A CA 1.302 53.295 52.037 -0.073 0.000 0.620 309 A CB -0.336 18.601 19.000 -0.105 0.000 0.819 309 A HN 0.321 nan 8.150 nan 0.000 0.442 310 E N -0.306 119.859 120.200 -0.058 0.000 2.338 310 E HA -0.019 4.337 4.350 0.010 0.000 0.197 310 E C 1.790 178.398 176.600 0.014 0.000 1.007 310 E CA 0.923 57.326 56.400 0.005 0.000 0.849 310 E CB -0.173 29.571 29.700 0.073 0.000 0.774 310 E HN 0.571 nan 8.360 nan 0.000 0.506 311 A N -0.377 122.443 122.820 -0.001 0.000 2.308 311 A HA 0.352 4.678 4.320 0.010 0.000 0.217 311 A C 1.607 179.192 177.584 0.002 0.000 1.216 311 A CA 0.816 52.857 52.037 0.006 0.000 0.864 311 A CB 0.065 19.069 19.000 0.006 0.000 0.902 311 A HN 0.222 nan 8.150 nan 0.000 0.499 312 G N -0.006 108.792 108.800 -0.003 0.000 2.148 312 G HA2 -0.311 3.655 3.960 0.010 0.000 0.254 312 G HA3 -0.311 3.655 3.960 0.010 0.000 0.254 312 G C 0.888 175.786 174.900 -0.004 0.000 0.981 312 G CA 0.816 45.915 45.100 -0.003 0.000 0.670 312 G HN 0.536 nan 8.290 nan 0.000 0.528 313 K N -0.511 119.886 120.400 -0.004 0.000 2.366 313 K HA 0.299 4.625 4.320 0.010 0.000 0.198 313 K C 1.125 177.724 176.600 -0.001 0.000 1.044 313 K CA 1.294 57.580 56.287 -0.002 0.000 0.973 313 K CB 0.299 32.801 32.500 0.003 0.000 0.767 313 K HN 0.867 nan 8.250 nan 0.000 0.475 314 V N -1.860 118.052 119.914 -0.004 0.000 3.007 314 V HA 0.429 4.555 4.120 0.010 0.000 0.311 314 V C -1.123 174.969 176.094 -0.005 0.000 1.120 314 V CA -1.368 60.932 62.300 -0.001 0.000 0.980 314 V CB 2.125 33.951 31.823 0.005 0.000 1.033 314 V HN -0.098 nan 8.190 nan 0.000 0.429 315 K N 2.179 122.578 120.400 -0.002 0.000 2.118 315 K HA 0.664 4.990 4.320 0.010 0.000 0.254 315 K C -2.487 174.113 176.600 0.000 0.000 0.961 315 K CA -1.569 54.717 56.287 -0.002 0.000 0.876 315 K CB 1.427 33.927 32.500 -0.000 0.000 1.077 315 K HN 0.609 nan 8.250 nan 0.000 0.440 319 T N 1.425 115.981 114.554 0.004 0.000 2.930 319 T HA 0.834 5.190 4.350 0.010 0.000 0.290 319 T C -0.815 173.880 174.700 -0.008 0.000 1.052 319 T CA -0.888 61.211 62.100 -0.002 0.000 1.017 319 T CB 2.647 71.513 68.868 -0.003 0.000 1.137 319 T HN 0.456 nan 8.240 nan 0.000 0.511 320 K N 1.645 122.037 120.400 -0.015 0.000 2.545 320 K HA 0.526 4.853 4.320 0.010 0.000 0.252 320 K C 0.048 176.630 176.600 -0.030 0.000 0.948 320 K CA -0.330 55.945 56.287 -0.020 0.000 0.827 320 K CB 1.275 33.762 32.500 -0.021 0.000 1.128 320 K HN 1.010 nan 8.250 nan 0.000 0.429 324 L N 1.761 122.916 121.223 -0.114 0.000 2.127 324 L HA -0.135 4.211 4.340 0.010 0.000 0.211 324 L C 1.403 178.195 176.870 -0.130 0.000 1.089 324 L CA 2.098 56.852 54.840 -0.144 0.000 0.757 324 L CB -0.205 41.795 42.059 -0.099 0.000 0.899 324 L HN 0.670 nan 8.230 nan 0.000 0.434 325 E N 0.028 120.175 120.200 -0.088 0.000 2.347 325 E HA -0.128 4.228 4.350 0.010 0.000 0.196 325 E C 1.567 178.122 176.600 -0.075 0.000 1.008 325 E CA 0.947 57.307 56.400 -0.066 0.000 0.852 325 E CB -0.133 29.540 29.700 -0.045 0.000 0.783 325 E HN 0.628 nan 8.360 nan 0.000 0.505 326 E N -0.015 120.128 120.200 -0.096 0.000 2.437 326 E HA 0.181 4.537 4.350 0.010 0.000 0.189 326 E C 1.474 177.999 176.600 -0.124 0.000 1.054 326 E CA 0.206 56.550 56.400 -0.092 0.000 0.874 326 E CB 0.299 29.949 29.700 -0.084 0.000 1.011 326 E HN 0.228 nan 8.360 nan 0.000 0.474 327 A N 1.975 124.693 122.820 -0.170 0.000 1.892 327 A HA -0.277 4.049 4.320 0.010 0.000 0.218 327 A C 1.968 179.487 177.584 -0.109 0.000 1.188 327 A CA 1.539 53.435 52.037 -0.235 0.000 0.631 327 A CB -0.354 18.451 19.000 -0.326 0.000 0.822 327 A HN 0.209 nan 8.150 nan 0.000 0.447 328 N N -0.579 118.087 118.700 -0.056 0.000 2.120 328 N HA -0.176 4.570 4.740 0.010 0.000 0.188 328 N C 1.811 177.295 175.510 -0.044 0.000 1.024 328 N CA 1.545 54.580 53.050 -0.026 0.000 0.852 328 N CB -0.348 38.130 38.487 -0.013 0.000 1.003 328 N HN 0.776 nan 8.380 nan 0.000 0.424 329 E N 0.720 120.887 120.200 -0.055 0.000 2.077 329 E HA -0.106 4.250 4.350 0.010 0.000 0.193 329 E C 1.834 178.392 176.600 -0.070 0.000 0.989 329 E CA 0.953 57.320 56.400 -0.056 0.000 0.800 329 E CB 0.012 29.680 29.700 -0.053 0.000 0.746 329 E HN 0.297 nan 8.360 nan 0.000 0.452 330 A N 1.111 123.879 122.820 -0.086 0.000 1.908 330 A HA -0.177 4.149 4.320 0.010 0.000 0.218 330 A C 2.144 179.667 177.584 -0.102 0.000 1.181 330 A CA 1.411 53.389 52.037 -0.097 0.000 0.627 330 A CB -0.610 18.317 19.000 -0.121 0.000 0.818 330 A HN 0.333 nan 8.150 nan 0.000 0.445 331 I N -0.294 120.227 120.570 -0.081 0.000 2.315 331 I HA -0.206 3.970 4.170 0.010 0.000 0.248 331 I C 1.812 177.859 176.117 -0.117 0.000 1.117 331 I CA 1.230 62.478 61.300 -0.087 0.000 1.404 331 I CB -0.497 37.486 38.000 -0.028 0.000 1.071 331 I HN 0.225 nan 8.210 nan 0.000 0.419 332 D N 1.130 121.477 120.400 -0.088 0.000 2.123 332 D HA -0.179 4.467 4.640 0.010 0.000 0.196 332 D C 1.890 178.127 176.300 -0.105 0.000 0.992 332 D CA 1.221 55.171 54.000 -0.084 0.000 0.833 332 D CB -0.480 40.288 40.800 -0.054 0.000 0.954 332 D HN 0.282 nan 8.370 nan 0.000 0.455 333 N N 0.386 119.024 118.700 -0.104 0.000 2.104 333 N HA -0.110 4.636 4.740 0.010 0.000 0.190 333 N C 2.082 177.489 175.510 -0.172 0.000 1.024 333 N CA 0.481 53.468 53.050 -0.104 0.000 0.853 333 N CB -0.435 37.999 38.487 -0.087 0.000 1.008 333 N HN 0.273 nan 8.380 nan 0.000 0.424 334 L N 1.060 122.132 121.223 -0.252 0.000 2.093 334 L HA -0.073 4.273 4.340 0.010 0.000 0.208 334 L C 2.249 178.819 176.870 -0.500 0.000 1.085 334 L CA 0.953 55.539 54.840 -0.424 0.000 0.755 334 L CB -0.287 41.434 42.059 -0.564 0.000 0.904 334 L HN 0.174 nan 8.230 nan 0.000 0.435 335 E N 0.331 120.319 120.200 -0.352 0.000 2.051 335 E HA -0.181 4.175 4.350 0.010 0.000 0.192 335 E C 1.284 177.691 176.600 -0.322 0.000 0.991 335 E CA 1.129 57.331 56.400 -0.330 0.000 0.799 335 E CB -0.016 29.582 29.700 -0.171 0.000 0.748 335 E HN 0.507 nan 8.360 nan 0.000 0.449 336 N N 0.200 118.804 118.700 -0.161 0.000 2.449 336 N HA -0.027 4.719 4.740 0.010 0.000 0.191 336 N C -0.298 175.314 175.510 0.170 0.000 1.161 336 N CA 0.255 53.329 53.050 0.040 0.000 0.863 336 N CB 0.004 38.511 38.487 0.033 0.000 0.980 336 N HN 0.112 nan 8.380 nan 0.000 0.458 337 F N -0.033 119.948 119.950 0.051 0.000 3.100 337 F HA -0.298 4.235 4.527 0.009 0.000 0.284 337 F C 1.020 176.846 175.800 0.044 0.000 0.875 337 F CA 0.642 58.686 58.000 0.073 0.000 1.039 337 F CB -1.920 37.120 39.000 0.066 0.000 1.111 337 F HN 0.134 nan 8.300 nan 0.000 0.575 338 K N -0.332 120.121 120.400 0.088 0.000 2.374 338 K HA 0.524 4.850 4.320 0.010 0.000 0.196 338 K C 1.068 177.684 176.600 0.027 0.000 1.023 338 K CA 0.559 56.883 56.287 0.061 0.000 1.103 338 K CB 0.443 32.963 32.500 0.033 0.000 0.848 338 K HN 0.281 nan 8.250 nan 0.000 0.528 339 A N 1.812 124.633 122.820 0.002 0.000 2.409 339 A HA 0.470 4.796 4.320 0.010 0.000 0.267 339 A C 0.136 177.730 177.584 0.018 0.000 1.127 339 A CA -0.275 51.752 52.037 -0.018 0.000 0.795 339 A CB -0.319 18.635 19.000 -0.076 0.000 1.061 339 A HN 0.255 nan 8.150 nan 0.000 0.502 340 I N 1.613 122.189 120.570 0.011 0.000 2.330 340 I HA 0.740 4.916 4.170 0.010 0.000 0.289 340 I C 0.890 177.015 176.117 0.013 0.000 1.001 340 I CA 0.104 61.417 61.300 0.022 0.000 1.193 340 I CB 0.127 nan 38.000 nan 0.000 1.345 340 I HN 2.362 nan 8.210 nan 0.000 0.461 341 G N 3.584 112.397 108.800 0.023 0.000 2.814 341 G HA2 0.172 4.138 3.960 0.010 0.000 0.677 341 G HA3 0.172 4.138 3.960 0.010 0.000 0.677 341 G C -0.143 174.761 174.900 0.007 0.000 1.429 341 G CA -0.150 44.960 45.100 0.017 0.000 0.868 341 G HN 2.237 nan 8.290 nan 0.000 0.553 342 R N 0.769 121.275 120.500 0.009 0.000 2.267 342 R HA 0.460 4.806 4.340 0.010 0.000 0.319 342 R C 0.716 177.007 176.300 -0.015 0.000 1.067 342 R CA 0.117 56.218 56.100 0.002 0.000 0.936 342 R CB 0.175 30.486 30.300 0.018 0.000 1.006 342 R HN 0.602 nan 8.270 nan 0.000 0.452 343 Q N 2.599 122.379 119.800 -0.033 0.000 2.304 343 Q HA 0.342 4.688 4.340 0.010 0.000 0.260 343 Q C -0.807 175.164 176.000 -0.049 0.000 0.965 343 Q CA -0.440 55.335 55.803 -0.048 0.000 0.898 343 Q CB 1.725 30.422 28.738 -0.069 0.000 1.196 343 Q HN 0.342 nan 8.270 nan 0.000 0.402 344 V N 4.518 124.400 119.914 -0.052 0.000 2.483 344 V HA 0.326 4.452 4.120 0.010 0.000 0.297 344 V C -0.331 175.717 176.094 -0.077 0.000 1.027 344 V CA -0.734 61.534 62.300 -0.054 0.000 0.855 344 V CB 1.448 33.252 31.823 -0.032 0.000 0.995 344 V HN 0.650 nan 8.190 nan 0.000 0.424 345 L N 5.594 126.753 121.223 -0.107 0.000 2.349 345 L HA 0.542 4.888 4.340 0.010 0.000 0.275 345 L C -0.401 176.414 176.870 -0.093 0.000 1.115 345 L CA -0.190 54.570 54.840 -0.134 0.000 0.820 345 L CB 0.890 42.812 42.059 -0.229 0.000 1.135 345 L HN 0.475 nan 8.230 nan 0.000 0.445 346 I N 3.805 124.324 120.570 -0.084 0.000 2.437 346 I HA 0.297 4.473 4.170 0.010 0.000 0.279 346 I C -1.968 174.104 176.117 -0.075 0.000 1.028 346 I CA -1.671 59.588 61.300 -0.068 0.000 1.142 346 I CB 1.444 39.412 38.000 -0.053 0.000 1.266 346 I HN 0.405 nan 8.210 nan 0.000 0.461 347 P HA 0.000 nan 4.420 nan 0.000 0.216 347 P CA 0.000 63.047 63.100 -0.089 0.000 0.800 347 P CB 0.000 31.633 31.700 -0.112 0.000 0.726