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 1cnf_1_A DATA FIRST_RESID 11 DATA SEQUENCE GRIHCRLVAK KELSRDVRLF RFSLPSPDQV LGLPIGKHIF VCATIEGKLC DATA SEQUENCE MRAYTPTSMV DEIGHFDLLV KVYFKNEHPK FPNGGLMTQY LDSLPVGSYI DATA SEQUENCE DVKGPLGHVE YTGRGSFVIN GKQRNARRLA MICGGSGITP MYQIIQAVLR DATA SEQUENCE DQPEDHTEMH LVYANRTEDD ILLRDELDRW AAEYPDRLKV WYVIDQVKRP DATA SEQUENCE EEGWKYSVGF VTEAVLREHV PEGGDDTLAL ACGPPPMIQF AISPNLEKMK DATA SEQUENCE YDMANSFVVF 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 11 G HA2 0.000 nan 3.960 nan 0.000 0.244 11 G HA3 0.000 3.671 3.960 -0.482 0.000 0.244 11 G C 0.000 174.923 174.900 0.038 0.000 0.946 11 G CA 0.000 45.117 45.100 0.028 0.000 0.502 12 R N -0.222 120.307 120.500 0.049 0.000 2.541 12 R HA 0.776 4.827 4.340 -0.482 0.000 0.263 12 R C -0.069 176.272 176.300 0.069 0.000 1.112 12 R CA -0.666 55.471 56.100 0.062 0.000 1.170 12 R CB 0.737 31.087 30.300 0.084 0.000 1.167 12 R HN 0.529 nan 8.270 nan 0.000 0.582 13 I N 0.216 120.833 120.570 0.078 0.000 2.722 13 I HA 0.166 4.047 4.170 -0.482 0.000 0.292 13 I C -0.399 175.784 176.117 0.109 0.000 1.267 13 I CA -0.535 60.822 61.300 0.095 0.000 1.036 13 I CB 2.549 40.592 38.000 0.072 0.000 1.281 13 I HN 0.312 nan 8.210 nan 0.000 0.423 14 H N 4.495 123.587 119.070 0.037 0.000 2.820 14 H HA 0.303 4.570 4.556 -0.482 0.000 0.278 14 H C -0.624 174.766 175.328 0.104 0.000 1.142 14 H CA -0.189 55.889 56.048 0.049 0.000 1.346 14 H CB 1.038 30.796 29.762 -0.007 0.000 1.438 14 H HN 0.587 nan 8.280 nan 0.000 0.473 15 C N 3.559 122.891 119.300 0.054 0.000 2.347 15 C HA 0.461 4.631 4.460 -0.482 0.000 0.366 15 C C 0.725 175.851 174.990 0.226 0.000 1.241 15 C CA -0.625 58.465 59.018 0.119 0.000 2.360 15 C CB 1.073 28.810 27.740 -0.004 0.000 2.290 15 C HN 0.783 nan 8.230 nan 0.000 0.587 16 R N 1.319 121.954 120.500 0.224 0.000 2.512 16 R HA 0.354 4.405 4.340 -0.482 0.000 0.291 16 R C -1.371 174.904 176.300 -0.041 0.000 1.097 16 R CA -0.672 55.487 56.100 0.099 0.000 0.940 16 R CB 0.736 31.071 30.300 0.059 0.000 1.198 16 R HN 0.765 nan 8.270 nan 0.000 0.429 17 L N 6.204 127.311 121.223 -0.193 0.000 2.737 17 L HA -0.008 4.042 4.340 -0.482 0.000 0.288 17 L C 0.804 177.495 176.870 -0.299 0.000 1.185 17 L CA 0.569 55.117 54.840 -0.487 0.000 1.127 17 L CB 0.671 42.435 42.059 -0.492 0.000 1.432 17 L HN 0.656 nan 8.230 nan 0.000 0.449 18 V N 4.800 124.577 119.914 -0.228 0.000 3.041 18 V HA 0.371 4.201 4.120 -0.482 0.000 0.260 18 V C 0.938 176.952 176.094 -0.134 0.000 1.105 18 V CA 1.074 63.297 62.300 -0.128 0.000 1.125 18 V CB -0.291 31.517 31.823 -0.024 0.000 0.730 18 V HN 0.934 nan 8.190 nan 0.000 0.479 19 A N -0.319 122.394 122.820 -0.178 0.000 2.597 19 A HA 0.717 4.747 4.320 -0.482 0.000 0.292 19 A C -1.027 176.469 177.584 -0.147 0.000 1.057 19 A CA -0.650 51.301 52.037 -0.144 0.000 0.674 19 A CB 1.479 20.403 19.000 -0.127 0.000 1.278 19 A HN 0.105 nan 8.150 nan 0.000 0.416 20 K N 0.750 121.081 120.400 -0.115 0.000 2.551 20 K HA 0.597 4.628 4.320 -0.482 0.000 0.269 20 K C -1.870 174.631 176.600 -0.165 0.000 0.949 20 K CA -0.451 55.759 56.287 -0.128 0.000 0.849 20 K CB 2.204 34.697 32.500 -0.012 0.000 1.411 20 K HN 0.823 nan 8.250 nan 0.000 0.432 21 K N 2.133 122.387 120.400 -0.243 0.000 2.501 21 K HA 0.183 4.214 4.320 -0.482 0.000 0.252 21 K C -1.525 174.943 176.600 -0.221 0.000 0.934 21 K CA -0.410 55.762 56.287 -0.192 0.000 0.797 21 K CB 1.890 34.294 32.500 -0.160 0.000 1.270 21 K HN 0.645 nan 8.250 nan 0.000 0.431 22 E N 5.356 125.466 120.200 -0.149 0.000 2.028 22 E HA 0.145 4.205 4.350 -0.482 0.000 0.266 22 E C 0.366 176.908 176.600 -0.097 0.000 0.962 22 E CA -0.144 56.182 56.400 -0.123 0.000 0.784 22 E CB 0.482 30.138 29.700 -0.073 0.000 1.114 22 E HN 0.607 nan 8.360 nan 0.000 0.414 23 L N 2.668 123.824 121.223 -0.112 0.000 2.376 23 L HA 0.030 4.081 4.340 -0.482 0.000 0.219 23 L C 0.812 177.645 176.870 -0.062 0.000 1.133 23 L CA 0.360 55.147 54.840 -0.088 0.000 0.816 23 L CB -0.331 41.667 42.059 -0.101 0.000 0.933 23 L HN 0.479 nan 8.230 nan 0.000 0.449 24 S N -2.741 112.928 115.700 -0.051 0.000 2.663 24 S HA 0.212 4.393 4.470 -0.482 0.000 0.264 24 S C 0.375 174.979 174.600 0.006 0.000 1.112 24 S CA -0.930 57.255 58.200 -0.025 0.000 0.823 24 S CB 0.663 63.846 63.200 -0.028 0.000 1.111 24 S HN -0.026 nan 8.310 nan 0.000 0.476 25 R N 1.313 121.828 120.500 0.026 0.000 2.388 25 R HA -0.100 3.951 4.340 -0.482 0.000 0.233 25 R C 0.106 176.519 176.300 0.189 0.000 1.156 25 R CA 1.872 58.014 56.100 0.069 0.000 1.036 25 R CB -0.760 29.570 30.300 0.049 0.000 0.847 25 R HN 0.845 nan 8.270 nan 0.000 0.483 26 D N -2.773 117.715 120.400 0.147 0.000 2.817 26 D HA 0.017 4.367 4.640 -0.482 0.000 0.316 26 D C -0.490 175.787 176.300 -0.039 0.000 1.565 26 D CA -0.149 53.956 54.000 0.174 0.000 0.901 26 D CB -0.353 40.611 40.800 0.274 0.000 1.520 26 D HN -0.160 nan 8.370 nan 0.000 0.404 27 V N 0.918 120.797 119.914 -0.058 0.000 2.656 27 V HA 0.682 4.513 4.120 -0.482 0.000 0.307 27 V C -0.320 175.662 176.094 -0.186 0.000 1.051 27 V CA -0.667 61.557 62.300 -0.125 0.000 0.893 27 V CB 2.283 34.044 31.823 -0.103 0.000 0.999 27 V HN 0.035 nan 8.190 nan 0.000 0.426 28 R N 2.887 123.202 120.500 -0.308 0.000 2.807 28 R HA 0.645 4.695 4.340 -0.482 0.000 0.276 28 R C -1.383 174.569 176.300 -0.580 0.000 0.979 28 R CA -0.950 54.830 56.100 -0.534 0.000 0.928 28 R CB 2.428 32.129 30.300 -1.000 0.000 1.191 28 R HN 0.591 nan 8.270 nan 0.000 0.471 29 L N 2.756 123.665 121.223 -0.523 0.000 2.301 29 L HA 0.465 4.516 4.340 -0.482 0.000 0.278 29 L C -1.340 175.294 176.870 -0.392 0.000 1.022 29 L CA -0.263 54.368 54.840 -0.349 0.000 0.854 29 L CB 0.258 42.197 42.059 -0.199 0.000 1.226 29 L HN 0.331 nan 8.230 nan 0.000 0.429 30 F N 3.804 123.683 119.950 -0.118 0.000 2.420 30 F HA 0.477 4.714 4.527 -0.483 0.000 0.352 30 F C 0.691 176.323 175.800 -0.280 0.000 1.108 30 F CA -0.360 57.488 58.000 -0.253 0.000 1.162 30 F CB 0.878 39.724 39.000 -0.256 0.000 1.118 30 F HN 0.394 nan 8.300 nan 0.000 0.510 31 R N 4.199 124.577 120.500 -0.203 0.000 2.272 31 R HA 0.462 4.513 4.340 -0.482 0.000 0.323 31 R C -1.340 174.728 176.300 -0.386 0.000 1.002 31 R CA -0.326 55.648 56.100 -0.209 0.000 0.900 31 R CB 0.199 30.408 30.300 -0.152 0.000 1.151 31 R HN 0.443 nan 8.270 nan 0.000 0.507 32 F N 1.169 120.960 119.950 -0.265 0.000 2.380 32 F HA 0.418 4.655 4.527 -0.483 0.000 0.319 32 F C 0.705 176.382 175.800 -0.206 0.000 1.113 32 F CA -0.083 57.689 58.000 -0.379 0.000 1.056 32 F CB 1.713 40.178 39.000 -0.891 0.000 1.289 32 F HN 0.460 nan 8.300 nan 0.000 0.515 33 S N 0.968 116.694 115.700 0.044 0.000 2.538 33 S HA 0.720 4.900 4.470 -0.482 0.000 0.288 33 S C -1.087 173.508 174.600 -0.008 0.000 1.108 33 S CA -0.981 57.206 58.200 -0.021 0.000 0.971 33 S CB 1.219 64.421 63.200 0.003 0.000 1.041 33 S HN 0.501 nan 8.310 nan 0.000 0.483 34 L N 3.159 124.360 121.223 -0.037 0.000 2.395 34 L HA 0.385 4.436 4.340 -0.482 0.000 0.269 34 L C -0.920 175.971 176.870 0.036 0.000 1.133 34 L CA -2.236 52.635 54.840 0.052 0.000 0.812 34 L CB 0.864 42.970 42.059 0.078 0.000 1.125 34 L HN 0.548 nan 8.230 nan 0.000 0.452 35 P HA -0.153 nan 4.420 nan 0.000 0.219 35 P C 0.260 177.581 177.300 0.035 0.000 1.144 35 P CA 0.982 64.124 63.100 0.069 0.000 0.806 35 P CB 0.352 32.099 31.700 0.079 0.000 0.771 36 S N -0.711 115.000 115.700 0.020 0.000 2.672 36 S HA 0.427 4.607 4.470 -0.482 0.000 0.291 36 S C -2.105 172.485 174.600 -0.016 0.000 1.145 36 S CA -1.373 56.829 58.200 0.005 0.000 1.013 36 S CB 1.740 64.946 63.200 0.011 0.000 1.017 36 S HN -0.172 nan 8.310 nan 0.000 0.487 37 P HA -0.122 nan 4.420 nan 0.000 0.221 37 P C 0.837 178.129 177.300 -0.013 0.000 1.145 37 P CA 0.945 64.019 63.100 -0.044 0.000 0.795 37 P CB 0.024 31.711 31.700 -0.021 0.000 0.775 38 D N -1.589 118.811 120.400 -0.000 0.000 2.340 38 D HA -0.054 4.296 4.640 -0.482 0.000 0.220 38 D C 0.406 176.714 176.300 0.014 0.000 1.039 38 D CA 0.362 54.368 54.000 0.010 0.000 0.866 38 D CB -0.062 40.744 40.800 0.010 0.000 0.913 38 D HN 0.268 nan 8.370 nan 0.000 0.523 39 Q N 0.092 119.900 119.800 0.014 0.000 2.306 39 Q HA 0.575 4.625 4.340 -0.482 0.000 0.269 39 Q C -0.150 175.873 176.000 0.039 0.000 1.053 39 Q CA -1.229 54.587 55.803 0.023 0.000 0.879 39 Q CB 2.732 31.484 28.738 0.023 0.000 1.344 39 Q HN 0.058 nan 8.270 nan 0.000 0.464 40 V N -1.307 118.632 119.914 0.042 0.000 2.994 40 V HA 0.317 4.147 4.120 -0.482 0.000 0.318 40 V C 0.570 176.694 176.094 0.050 0.000 1.085 40 V CA -0.942 61.394 62.300 0.060 0.000 0.998 40 V CB 1.178 33.027 31.823 0.043 0.000 1.063 40 V HN 0.795 nan 8.190 nan 0.000 0.447 41 L N 2.650 123.906 121.223 0.055 0.000 2.127 41 L HA 0.204 4.254 4.340 -0.482 0.000 0.211 41 L C 1.886 178.719 176.870 -0.061 0.000 1.089 41 L CA 2.325 57.145 54.840 -0.033 0.000 0.757 41 L CB -1.404 40.548 42.059 -0.179 0.000 0.899 41 L HN 1.597 nan 8.230 nan 0.000 0.434 42 G N -0.430 108.348 108.800 -0.037 0.000 2.203 42 G HA2 -0.323 3.347 3.960 -0.482 0.000 0.263 42 G HA3 -0.323 3.347 3.960 -0.482 0.000 0.263 42 G C 0.211 175.072 174.900 -0.064 0.000 1.012 42 G CA 0.566 45.642 45.100 -0.040 0.000 0.749 42 G HN 0.502 nan 8.290 nan 0.000 0.512 43 L N 1.329 122.498 121.223 -0.090 0.000 2.462 43 L HA 0.520 4.571 4.340 -0.482 0.000 0.272 43 L C -1.539 175.284 176.870 -0.078 0.000 1.166 43 L CA -1.460 53.318 54.840 -0.104 0.000 0.880 43 L CB 0.327 42.304 42.059 -0.136 0.000 1.142 43 L HN -0.020 nan 8.230 nan 0.000 0.473 44 P HA 0.144 nan 4.420 nan 0.000 0.276 44 P C -0.498 176.764 177.300 -0.064 0.000 1.243 44 P CA -0.371 62.689 63.100 -0.067 0.000 0.768 44 P CB 0.295 31.952 31.700 -0.071 0.000 0.856 45 I N 3.116 123.660 120.570 -0.043 0.000 2.845 45 I HA -0.034 3.847 4.170 -0.482 0.000 0.290 45 I C 1.677 177.779 176.117 -0.026 0.000 1.202 45 I CA 1.612 62.896 61.300 -0.027 0.000 1.406 45 I CB -1.042 36.968 38.000 0.018 0.000 1.383 45 I HN 0.835 nan 8.210 nan 0.000 0.549 46 G N 6.107 114.859 108.800 -0.079 0.000 2.316 46 G HA2 -0.186 3.485 3.960 -0.482 0.000 0.203 46 G HA3 -0.186 3.485 3.960 -0.482 0.000 0.203 46 G C 0.463 175.257 174.900 -0.176 0.000 0.999 46 G CA -0.427 44.611 45.100 -0.102 0.000 0.649 46 G HN 0.503 nan 8.290 nan 0.000 0.489 47 K N 0.493 120.811 120.400 -0.136 0.000 2.288 47 K HA 0.733 4.764 4.320 -0.482 0.000 0.234 47 K C 0.222 176.753 176.600 -0.115 0.000 1.037 47 K CA -0.544 55.648 56.287 -0.158 0.000 0.914 47 K CB 1.001 33.400 32.500 -0.168 0.000 1.197 47 K HN 0.590 nan 8.250 nan 0.000 0.471 48 H N -1.206 117.758 119.070 -0.176 0.000 2.943 48 H HA 0.570 4.837 4.556 -0.482 0.000 0.323 48 H C -0.980 174.232 175.328 -0.193 0.000 1.296 48 H CA -1.067 54.874 56.048 -0.177 0.000 1.155 48 H CB 1.161 30.824 29.762 -0.165 0.000 1.882 48 H HN 0.569 nan 8.280 nan 0.000 0.553 49 I N -1.569 119.048 120.570 0.078 0.000 2.646 49 I HA 0.502 4.382 4.170 -0.482 0.000 0.299 49 I C -1.601 174.642 176.117 0.210 0.000 1.036 49 I CA -0.995 60.316 61.300 0.019 0.000 1.074 49 I CB 2.124 40.078 38.000 -0.077 0.000 1.258 49 I HN 0.166 nan 8.210 nan 0.000 0.430 50 F N 4.756 124.770 119.950 0.108 0.000 2.405 50 F HA 0.462 4.699 4.527 -0.483 0.000 0.355 50 F C 0.030 175.868 175.800 0.064 0.000 1.121 50 F CA -1.125 56.947 58.000 0.119 0.000 1.112 50 F CB 1.820 40.872 39.000 0.088 0.000 1.126 50 F HN 0.179 nan 8.300 nan 0.000 0.481 51 V N 4.923 125.004 119.914 0.279 0.000 2.353 51 V HA 0.147 3.978 4.120 -0.482 0.000 0.264 51 V C 0.187 176.305 176.094 0.040 0.000 1.049 51 V CA -0.550 61.783 62.300 0.055 0.000 0.896 51 V CB 0.302 32.053 31.823 -0.121 0.000 1.025 51 V HN 0.781 nan 8.190 nan 0.000 0.475 52 C N 4.408 123.716 119.300 0.014 0.000 2.459 52 C HA 0.926 5.097 4.460 -0.482 0.000 0.374 52 C C 0.668 175.668 174.990 0.018 0.000 1.241 52 C CA -0.138 58.873 59.018 -0.011 0.000 2.352 52 C CB 0.639 28.371 27.740 -0.013 0.000 2.490 52 C HN 1.047 nan 8.230 nan 0.000 0.583 53 A N 1.355 124.182 122.820 0.013 0.000 2.590 53 A HA 0.680 4.710 4.320 -0.482 0.000 0.294 53 A C -0.796 176.752 177.584 -0.060 0.000 1.046 53 A CA -0.408 51.648 52.037 0.033 0.000 0.684 53 A CB 0.686 19.812 19.000 0.210 0.000 1.279 53 A HN 0.709 nan 8.150 nan 0.000 0.415 54 T N 1.519 116.012 114.554 -0.102 0.000 2.756 54 T HA 0.577 4.637 4.350 -0.482 0.000 0.290 54 T C -0.661 173.907 174.700 -0.220 0.000 0.985 54 T CA -0.038 61.990 62.100 -0.119 0.000 0.955 54 T CB 0.752 69.577 68.868 -0.072 0.000 0.930 54 T HN 0.863 nan 8.240 nan 0.000 0.451 55 I N 2.884 123.325 120.570 -0.214 0.000 2.498 55 I HA 0.558 4.439 4.170 -0.482 0.000 0.290 55 I C 0.386 176.421 176.117 -0.136 0.000 1.032 55 I CA -0.173 60.972 61.300 -0.257 0.000 1.073 55 I CB 1.379 39.175 38.000 -0.340 0.000 1.251 55 I HN 0.607 nan 8.210 nan 0.000 0.426 56 E N 4.480 124.613 120.200 -0.112 0.000 4.458 56 E HA -0.206 3.855 4.350 -0.482 0.000 0.172 56 E C 0.947 177.516 176.600 -0.051 0.000 1.192 56 E CA 2.290 58.652 56.400 -0.063 0.000 2.456 56 E CB -1.758 27.915 29.700 -0.045 0.000 1.755 56 E HN 1.057 nan 8.360 nan 0.000 0.473 57 G N -0.880 107.887 108.800 -0.055 0.000 4.397 57 G HA2 0.026 3.697 3.960 -0.482 0.000 0.149 57 G HA3 0.026 3.697 3.960 -0.482 0.000 0.149 57 G C -0.169 174.705 174.900 -0.043 0.000 0.854 57 G CA 0.121 45.197 45.100 -0.041 0.000 0.842 57 G HN 0.120 nan 8.290 nan 0.000 0.432 58 K N 1.176 121.547 120.400 -0.049 0.000 2.183 58 K HA 0.642 4.672 4.320 -0.482 0.000 0.274 58 K C -0.812 175.751 176.600 -0.062 0.000 1.009 58 K CA -0.692 55.566 56.287 -0.047 0.000 0.888 58 K CB 1.500 33.977 32.500 -0.038 0.000 1.078 58 K HN 0.082 nan 8.250 nan 0.000 0.459 59 L N 6.157 127.347 121.223 -0.056 0.000 2.278 59 L HA 0.244 4.295 4.340 -0.482 0.000 0.287 59 L C -0.731 176.095 176.870 -0.073 0.000 1.072 59 L CA -0.581 54.222 54.840 -0.062 0.000 0.819 59 L CB 0.165 42.196 42.059 -0.047 0.000 1.176 59 L HN 0.804 nan 8.230 nan 0.000 0.435 60 C N 3.029 122.281 119.300 -0.080 0.000 2.319 60 C HA 0.666 4.836 4.460 -0.482 0.000 0.323 60 C C 0.014 174.915 174.990 -0.148 0.000 1.277 60 C CA -1.392 57.567 59.018 -0.098 0.000 1.517 60 C CB 0.402 28.104 27.740 -0.062 0.000 2.206 60 C HN 0.775 nan 8.230 nan 0.000 0.486 61 M N 4.245 123.674 119.600 -0.284 0.000 2.235 61 M HA 0.529 4.720 4.480 -0.482 0.000 0.351 61 M C 0.373 176.426 176.300 -0.411 0.000 1.178 61 M CA 0.698 55.667 55.300 -0.551 0.000 1.143 61 M CB 0.511 32.370 32.600 -1.235 0.000 1.530 61 M HN 0.614 nan 8.290 nan 0.000 0.461 62 R N 1.814 122.191 120.500 -0.206 0.000 2.515 62 R HA 0.645 4.696 4.340 -0.482 0.000 0.291 62 R C -1.280 175.236 176.300 0.360 0.000 1.046 62 R CA -0.878 55.270 56.100 0.081 0.000 0.914 62 R CB 1.520 31.969 30.300 0.248 0.000 1.191 62 R HN 0.830 nan 8.270 nan 0.000 0.435 63 A N 3.298 126.284 122.820 0.276 0.000 2.388 63 A HA 0.643 4.674 4.320 -0.482 0.000 0.257 63 A C -1.107 176.356 177.584 -0.201 0.000 1.095 63 A CA 0.145 52.270 52.037 0.147 0.000 0.791 63 A CB 0.282 19.078 19.000 -0.340 0.000 1.029 63 A HN 0.588 nan 8.150 nan 0.000 0.489 64 Y N -0.379 119.917 120.300 -0.007 0.000 2.513 64 Y HA 0.418 4.679 4.550 -0.481 0.000 0.340 64 Y C 0.043 175.927 175.900 -0.027 0.000 1.055 64 Y CA -0.487 57.605 58.100 -0.013 0.000 1.020 64 Y CB 2.518 41.001 38.460 0.038 0.000 1.301 64 Y HN 0.563 nan 8.280 nan 0.000 0.453 65 T N 5.567 120.178 114.554 0.094 0.000 2.788 65 T HA 0.361 4.422 4.350 -0.482 0.000 0.296 65 T C -2.689 172.051 174.700 0.068 0.000 1.009 65 T CA -1.573 60.550 62.100 0.037 0.000 0.949 65 T CB 0.906 69.760 68.868 -0.023 0.000 0.946 65 T HN 0.199 nan 8.240 nan 0.000 0.453 66 P HA 0.116 nan 4.420 nan 0.000 0.268 66 P C 0.686 178.043 177.300 0.095 0.000 1.208 66 P CA -0.189 62.973 63.100 0.103 0.000 0.777 66 P CB 0.500 32.222 31.700 0.037 0.000 0.875 67 T N -3.519 111.097 114.554 0.103 0.000 3.176 67 T HA 0.179 4.240 4.350 -0.482 0.000 0.263 67 T C 0.602 175.388 174.700 0.144 0.000 1.021 67 T CA -0.398 61.738 62.100 0.061 0.000 0.905 67 T CB -0.719 68.066 68.868 -0.139 0.000 1.057 67 T HN 0.445 nan 8.240 nan 0.000 0.558 68 S N 1.161 116.962 115.700 0.169 0.000 2.610 68 S HA 0.661 4.842 4.470 -0.482 0.000 0.273 68 S C 0.100 174.804 174.600 0.173 0.000 1.274 68 S CA -0.960 57.347 58.200 0.177 0.000 1.023 68 S CB 0.678 64.001 63.200 0.205 0.000 0.962 68 S HN 0.180 nan 8.310 nan 0.000 0.523 69 M N 2.797 122.494 119.600 0.162 0.000 2.269 69 M HA 0.121 4.311 4.480 -0.482 0.000 0.350 69 M C 1.035 177.394 176.300 0.097 0.000 1.429 69 M CA -0.581 54.797 55.300 0.130 0.000 1.063 69 M CB 0.460 33.129 32.600 0.115 0.000 1.841 69 M HN 0.769 nan 8.290 nan 0.000 0.455 70 V N 4.079 124.034 119.914 0.068 0.000 3.025 70 V HA -0.252 3.579 4.120 -0.482 0.000 0.269 70 V C 0.780 176.898 176.094 0.040 0.000 1.159 70 V CA 2.605 64.930 62.300 0.042 0.000 1.171 70 V CB -1.039 30.792 31.823 0.014 0.000 0.762 70 V HN 1.012 nan 8.190 nan 0.000 0.530 71 D N -2.192 118.239 120.400 0.052 0.000 2.501 71 D HA 0.122 4.472 4.640 -0.482 0.000 0.224 71 D C 0.608 176.950 176.300 0.071 0.000 1.202 71 D CA -0.313 53.717 54.000 0.049 0.000 0.829 71 D CB -0.038 40.783 40.800 0.035 0.000 1.023 71 D HN 0.368 nan 8.370 nan 0.000 0.499 72 E N 1.574 121.832 120.200 0.098 0.000 2.324 72 E HA 0.062 4.123 4.350 -0.482 0.000 0.271 72 E C -0.090 176.591 176.600 0.134 0.000 1.028 72 E CA -0.213 56.263 56.400 0.125 0.000 0.890 72 E CB 0.764 30.558 29.700 0.156 0.000 1.004 72 E HN 0.285 nan 8.360 nan 0.000 0.431 73 I N 2.759 123.406 120.570 0.129 0.000 2.304 73 I HA 0.222 4.102 4.170 -0.482 0.000 0.291 73 I C 1.302 177.494 176.117 0.125 0.000 1.018 73 I CA -0.038 61.326 61.300 0.106 0.000 1.260 73 I CB 0.319 38.365 38.000 0.077 0.000 1.390 73 I HN 0.827 nan 8.210 nan 0.000 0.475 74 G N 5.350 114.170 108.800 0.032 0.000 2.194 74 G HA2 -0.191 3.480 3.960 -0.482 0.000 0.236 74 G HA3 -0.191 3.480 3.960 -0.482 0.000 0.236 74 G C -0.051 174.510 174.900 -0.565 0.000 0.987 74 G CA -0.081 44.885 45.100 -0.223 0.000 0.635 74 G HN 0.739 nan 8.290 nan 0.000 0.520 75 H N -1.291 117.849 119.070 0.117 0.000 2.967 75 H HA 0.642 4.909 4.556 -0.482 0.000 0.318 75 H C -0.731 174.738 175.328 0.236 0.000 1.375 75 H CA -0.418 55.697 56.048 0.112 0.000 1.132 75 H CB 1.005 30.796 29.762 0.047 0.000 1.848 75 H HN 0.774 nan 8.280 nan 0.000 0.524 76 F N -0.976 119.134 119.950 0.267 0.000 2.596 76 F HA 0.648 4.885 4.527 -0.483 0.000 0.311 76 F C -1.552 174.391 175.800 0.237 0.000 1.116 76 F CA -0.897 57.222 58.000 0.198 0.000 0.957 76 F CB 1.591 40.671 39.000 0.134 0.000 1.250 76 F HN 0.250 nan 8.300 nan 0.000 0.444 77 D N 3.695 124.340 120.400 0.409 0.000 2.193 77 D HA 0.532 4.883 4.640 -0.482 0.000 0.249 77 D C -0.759 175.761 176.300 0.366 0.000 1.034 77 D CA -0.107 54.062 54.000 0.281 0.000 0.902 77 D CB 2.561 43.445 40.800 0.140 0.000 1.182 77 D HN 0.610 nan 8.370 nan 0.000 0.436 78 L N 2.153 123.579 121.223 0.339 0.000 2.349 78 L HA 0.306 4.356 4.340 -0.482 0.000 0.278 78 L C -0.868 176.125 176.870 0.206 0.000 0.996 78 L CA -1.018 54.023 54.840 0.335 0.000 0.825 78 L CB 1.908 44.237 42.059 0.450 0.000 1.243 78 L HN 0.091 nan 8.230 nan 0.000 0.412 79 L N 5.676 126.971 121.223 0.120 0.000 2.255 79 L HA 0.490 4.540 4.340 -0.482 0.000 0.289 79 L C -0.687 176.222 176.870 0.065 0.000 1.046 79 L CA -0.007 54.842 54.840 0.015 0.000 0.816 79 L CB 1.281 43.309 42.059 -0.050 0.000 1.197 79 L HN 0.244 nan 8.230 nan 0.000 0.427 80 V N 5.119 125.051 119.914 0.030 0.000 2.604 80 V HA 0.432 4.262 4.120 -0.482 0.000 0.305 80 V C -0.218 175.835 176.094 -0.067 0.000 1.043 80 V CA -0.912 61.436 62.300 0.080 0.000 0.888 80 V CB 1.786 33.782 31.823 0.289 0.000 0.995 80 V HN 0.665 nan 8.190 nan 0.000 0.429 81 K N 3.906 124.230 120.400 -0.128 0.000 2.292 81 K HA 0.528 4.558 4.320 -0.482 0.000 0.270 81 K C -0.871 175.512 176.600 -0.362 0.000 1.062 81 K CA -0.476 55.682 56.287 -0.214 0.000 0.916 81 K CB 1.305 33.688 32.500 -0.197 0.000 1.166 81 K HN 0.541 nan 8.250 nan 0.000 0.458 82 V N 5.226 124.918 119.914 -0.370 0.000 2.529 82 V HA -0.018 3.812 4.120 -0.482 0.000 0.292 82 V C -0.220 175.519 176.094 -0.592 0.000 1.028 82 V CA -0.201 61.769 62.300 -0.550 0.000 1.074 82 V CB -0.238 31.098 31.823 -0.812 0.000 0.958 82 V HN 0.563 nan 8.190 nan 0.000 0.481 83 Y N 5.431 125.511 120.300 -0.368 0.000 2.650 83 Y HA 0.451 4.711 4.550 -0.483 0.000 0.343 83 Y C 0.159 175.969 175.900 -0.150 0.000 1.078 83 Y CA -1.541 56.421 58.100 -0.229 0.000 1.356 83 Y CB -0.269 38.110 38.460 -0.135 0.000 1.204 83 Y HN 0.465 nan 8.280 nan 0.000 0.508 84 F N 2.248 122.316 119.950 0.197 0.000 2.418 84 F HA 0.301 4.538 4.527 -0.483 0.000 0.341 84 F C 0.793 176.664 175.800 0.118 0.000 1.120 84 F CA -1.054 57.025 58.000 0.132 0.000 1.232 84 F CB 0.651 39.712 39.000 0.101 0.000 1.175 84 F HN 0.239 nan 8.300 nan 0.000 0.569 85 K N 1.098 121.682 120.400 0.307 0.000 2.102 85 K HA 0.321 4.351 4.320 -0.482 0.000 0.244 85 K C -0.017 176.684 176.600 0.168 0.000 1.021 85 K CA -0.626 55.780 56.287 0.198 0.000 0.913 85 K CB 0.164 32.753 32.500 0.148 0.000 1.062 85 K HN 0.520 nan 8.250 nan 0.000 0.485 86 N N 0.309 119.087 118.700 0.129 0.000 2.776 86 N HA -0.157 4.294 4.740 -0.482 0.000 0.249 86 N C -0.419 175.155 175.510 0.106 0.000 1.111 86 N CA 0.911 54.016 53.050 0.092 0.000 0.711 86 N CB -0.893 37.628 38.487 0.056 0.000 1.065 86 N HN 0.673 nan 8.380 nan 0.000 0.556 87 E N -1.306 118.990 120.200 0.160 0.000 2.500 87 E HA 0.119 4.180 4.350 -0.482 0.000 0.217 87 E C -0.296 176.433 176.600 0.216 0.000 0.848 87 E CA 0.181 56.690 56.400 0.182 0.000 1.217 87 E CB 0.578 30.428 29.700 0.251 0.000 1.217 87 E HN 0.637 nan 8.360 nan 0.000 0.573 88 H N 0.971 120.099 119.070 0.096 0.000 2.877 88 H HA 0.193 4.458 4.556 -0.485 0.000 0.347 88 H C -1.923 173.420 175.328 0.025 0.000 1.042 88 H CA -1.615 54.481 56.048 0.080 0.000 1.276 88 H CB 2.183 32.037 29.762 0.154 0.000 1.681 88 H HN -0.238 nan 8.280 nan 0.000 0.521 89 P HA -0.288 nan 4.420 nan 0.000 0.217 89 P C 1.154 178.369 177.300 -0.142 0.000 1.162 89 P CA 1.620 64.604 63.100 -0.194 0.000 0.901 89 P CB 0.440 31.968 31.700 -0.287 0.000 0.793 90 K N -1.360 118.919 120.400 -0.202 0.000 2.155 90 K HA -0.038 3.993 4.320 -0.482 0.000 0.203 90 K C 0.196 176.526 176.600 -0.451 0.000 1.052 90 K CA 0.757 56.825 56.287 -0.365 0.000 0.948 90 K CB 0.005 32.135 32.500 -0.618 0.000 0.728 90 K HN 0.060 nan 8.250 nan 0.000 0.448 91 F N 0.411 120.542 119.950 0.302 0.000 2.531 91 F HA 0.327 4.563 4.527 -0.485 0.000 0.333 91 F C -2.185 173.669 175.800 0.090 0.000 1.292 91 F CA -2.550 55.495 58.000 0.074 0.000 1.184 91 F CB 1.484 40.407 39.000 -0.128 0.000 1.426 91 F HN -0.057 nan 8.300 nan 0.000 0.559 92 P HA -0.109 nan 4.420 nan 0.000 0.225 92 P C 0.596 177.977 177.300 0.134 0.000 1.148 92 P CA 1.098 64.280 63.100 0.137 0.000 0.779 92 P CB 0.138 31.885 31.700 0.078 0.000 0.780 93 N N -0.848 117.936 118.700 0.140 0.000 2.380 93 N HA 0.224 4.675 4.740 -0.482 0.000 0.255 93 N C 0.768 176.353 175.510 0.125 0.000 1.158 93 N CA -0.029 53.093 53.050 0.120 0.000 0.878 93 N CB -0.826 37.718 38.487 0.094 0.000 1.138 93 N HN 0.032 nan 8.380 nan 0.000 0.509 94 G N -0.511 108.373 108.800 0.140 0.000 2.726 94 G HA2 -0.064 3.607 3.960 -0.482 0.000 0.261 94 G HA3 -0.064 3.607 3.960 -0.482 0.000 0.261 94 G C 0.121 175.073 174.900 0.087 0.000 1.352 94 G CA -0.333 44.847 45.100 0.133 0.000 0.906 94 G HN 0.696 nan 8.290 nan 0.000 0.566 95 G N -1.796 107.103 108.800 0.165 0.000 2.448 95 G HA2 0.623 4.294 3.960 -0.482 0.000 0.285 95 G HA3 0.623 4.294 3.960 -0.482 0.000 0.285 95 G C 1.040 176.024 174.900 0.140 0.000 1.176 95 G CA 0.256 45.471 45.100 0.193 0.000 0.852 95 G HN 1.351 nan 8.290 nan 0.000 0.530 96 L N 1.633 122.922 121.223 0.110 0.000 2.072 96 L HA 0.196 4.246 4.340 -0.482 0.000 0.205 96 L C 2.303 179.248 176.870 0.126 0.000 1.079 96 L CA 1.765 56.661 54.840 0.093 0.000 0.752 96 L CB -0.116 41.976 42.059 0.055 0.000 0.906 96 L HN 0.549 nan 8.230 nan 0.000 0.436 97 M N -1.768 117.919 119.600 0.146 0.000 2.371 97 M HA 0.076 4.267 4.480 -0.482 0.000 0.246 97 M C 1.519 177.915 176.300 0.161 0.000 1.103 97 M CA 1.081 56.499 55.300 0.197 0.000 1.010 97 M CB -0.252 32.469 32.600 0.202 0.000 1.457 97 M HN 0.340 nan 8.290 nan 0.000 0.486 98 T N -2.536 112.089 114.554 0.119 0.000 2.976 98 T HA 0.036 4.097 4.350 -0.482 0.000 0.257 98 T C 1.593 176.321 174.700 0.047 0.000 1.051 98 T CA 0.690 62.820 62.100 0.049 0.000 1.141 98 T CB -0.328 68.509 68.868 -0.051 0.000 0.881 98 T HN 0.481 nan 8.240 nan 0.000 0.461 99 Q N -0.278 119.583 119.800 0.101 0.000 2.378 99 Q HA 0.045 4.096 4.340 -0.482 0.000 0.205 99 Q C 1.829 177.931 176.000 0.170 0.000 0.954 99 Q CA 0.752 56.643 55.803 0.148 0.000 0.901 99 Q CB -0.243 28.610 28.738 0.192 0.000 0.981 99 Q HN 0.664 nan 8.270 nan 0.000 0.483 100 Y N 0.674 120.997 120.300 0.038 0.000 2.337 100 Y HA -0.036 4.224 4.550 -0.483 0.000 0.293 100 Y C 1.493 177.377 175.900 -0.027 0.000 1.123 100 Y CA 0.844 58.950 58.100 0.011 0.000 1.201 100 Y CB -0.100 38.359 38.460 -0.002 0.000 1.011 100 Y HN -0.008 nan 8.280 nan 0.000 0.545 101 L N -0.081 120.948 121.223 -0.323 0.000 2.179 101 L HA -0.089 3.962 4.340 -0.482 0.000 0.208 101 L C 1.918 178.637 176.870 -0.251 0.000 1.096 101 L CA 1.513 56.028 54.840 -0.542 0.000 0.779 101 L CB -0.362 41.382 42.059 -0.525 0.000 0.922 101 L HN 0.105 nan 8.230 nan 0.000 0.443 102 D N -0.703 119.718 120.400 0.034 0.000 2.312 102 D HA -0.127 4.224 4.640 -0.482 0.000 0.211 102 D C 2.035 178.394 176.300 0.098 0.000 0.964 102 D CA 0.993 55.106 54.000 0.188 0.000 0.877 102 D CB 0.260 41.190 40.800 0.217 0.000 0.924 102 D HN 0.235 nan 8.370 nan 0.000 0.515 103 S N -0.945 114.770 115.700 0.025 0.000 2.575 103 S HA 0.128 4.309 4.470 -0.482 0.000 0.215 103 S C 0.522 175.106 174.600 -0.028 0.000 0.966 103 S CA -0.545 57.678 58.200 0.039 0.000 0.911 103 S CB -0.057 63.212 63.200 0.115 0.000 0.780 103 S HN 0.021 nan 8.310 nan 0.000 0.514 104 L N 3.613 124.753 121.223 -0.138 0.000 2.292 104 L HA 0.518 4.568 4.340 -0.482 0.000 0.284 104 L C -2.249 174.563 176.870 -0.096 0.000 1.065 104 L CA -1.862 52.881 54.840 -0.161 0.000 0.806 104 L CB 1.042 42.910 42.059 -0.320 0.000 1.175 104 L HN 0.089 nan 8.230 nan 0.000 0.431 105 P HA 0.137 nan 4.420 nan 0.000 0.290 105 P C -0.611 176.630 177.300 -0.098 0.000 1.276 105 P CA -0.560 62.504 63.100 -0.061 0.000 0.808 105 P CB 1.394 33.070 31.700 -0.041 0.000 0.966 106 V N 1.109 120.966 119.914 -0.094 0.000 2.479 106 V HA 0.369 4.200 4.120 -0.482 0.000 0.284 106 V C 1.101 177.112 176.094 -0.139 0.000 0.981 106 V CA 1.284 63.508 62.300 -0.127 0.000 1.139 106 V CB -0.875 30.883 31.823 -0.108 0.000 0.947 106 V HN 0.992 nan 8.190 nan 0.000 0.468 107 G N 3.034 111.719 108.800 -0.193 0.000 3.302 107 G HA2 -0.103 3.568 3.960 -0.482 0.000 0.216 107 G HA3 -0.103 3.568 3.960 -0.482 0.000 0.216 107 G C 0.310 174.978 174.900 -0.387 0.000 1.008 107 G CA -0.012 44.944 45.100 -0.240 0.000 0.852 107 G HN 1.047 nan 8.290 nan 0.000 0.485 108 S N 0.787 116.310 115.700 -0.296 0.000 2.573 108 S HA 0.502 4.682 4.470 -0.482 0.000 0.277 108 S C -0.329 174.086 174.600 -0.309 0.000 1.346 108 S CA 0.117 58.146 58.200 -0.285 0.000 1.034 108 S CB 0.401 63.523 63.200 -0.130 0.000 0.879 108 S HN 0.320 nan 8.310 nan 0.000 0.528 109 Y N 0.529 120.850 120.300 0.034 0.000 2.352 109 Y HA 0.663 4.923 4.550 -0.482 0.000 0.326 109 Y C 0.469 176.361 175.900 -0.013 0.000 1.166 109 Y CA -0.706 57.420 58.100 0.042 0.000 1.182 109 Y CB 0.675 39.210 38.460 0.126 0.000 1.216 109 Y HN 0.452 nan 8.280 nan 0.000 0.474 110 I N 2.202 122.826 120.570 0.090 0.000 2.934 110 I HA 0.293 4.173 4.170 -0.482 0.000 0.306 110 I C -1.469 174.513 176.117 -0.226 0.000 1.110 110 I CA -0.891 60.384 61.300 -0.043 0.000 1.019 110 I CB 2.480 40.469 38.000 -0.018 0.000 1.227 110 I HN 0.770 nan 8.210 nan 0.000 0.434 111 D N 5.680 125.943 120.400 -0.228 0.000 2.386 111 D HA 0.244 4.594 4.640 -0.482 0.000 0.247 111 D C -0.511 175.730 176.300 -0.097 0.000 1.336 111 D CA -0.345 53.502 54.000 -0.254 0.000 0.976 111 D CB 1.461 41.968 40.800 -0.489 0.000 1.257 111 D HN 0.298 nan 8.370 nan 0.000 0.570 112 V N 1.234 121.109 119.914 -0.065 0.000 3.697 112 V HA 0.624 4.455 4.120 -0.482 0.000 0.285 112 V C -0.252 175.865 176.094 0.039 0.000 1.041 112 V CA -0.146 62.154 62.300 -0.001 0.000 1.045 112 V CB 0.534 32.358 31.823 0.002 0.000 1.227 112 V HN 0.778 nan 8.190 nan 0.000 0.448 113 K N 0.129 120.569 120.400 0.067 0.000 2.589 113 K HA 0.659 4.690 4.320 -0.482 0.000 0.298 113 K C -0.588 176.031 176.600 0.033 0.000 1.136 113 K CA -0.039 56.286 56.287 0.064 0.000 1.020 113 K CB 0.679 33.244 32.500 0.108 0.000 1.345 113 K HN 1.219 nan 8.250 nan 0.000 0.478 114 G N 1.920 110.697 108.800 -0.038 0.000 3.108 114 G HA2 0.850 4.521 3.960 -0.482 0.000 0.268 114 G HA3 0.850 4.521 3.960 -0.482 0.000 0.268 114 G C -2.768 172.071 174.900 -0.103 0.000 1.361 114 G CA -1.543 43.491 45.100 -0.110 0.000 1.047 114 G HN 0.443 nan 8.290 nan 0.000 0.540 115 P HA 0.589 nan 4.420 nan 0.000 0.306 115 P C -1.094 176.040 177.300 -0.276 0.000 1.385 115 P CA -0.640 62.342 63.100 -0.196 0.000 0.915 115 P CB 2.178 33.789 31.700 -0.149 0.000 1.013 116 L N 1.659 122.593 121.223 -0.481 0.000 2.335 116 L HA 0.885 4.936 4.340 -0.482 0.000 0.268 116 L C 1.183 177.611 176.870 -0.737 0.000 1.016 116 L CA 0.039 54.504 54.840 -0.625 0.000 0.805 116 L CB 0.464 41.983 42.059 -0.901 0.000 1.311 116 L HN 0.862 nan 8.230 nan 0.000 0.456 117 G N -0.158 108.348 108.800 -0.490 0.000 2.422 117 G HA2 -0.054 3.616 3.960 -0.482 0.000 0.607 117 G HA3 -0.054 3.616 3.960 -0.482 0.000 0.607 117 G C -0.312 174.670 174.900 0.137 0.000 1.270 117 G CA 0.129 45.152 45.100 -0.128 0.000 0.992 117 G HN 1.113 nan 8.290 nan 0.000 0.499 118 H N -3.353 115.729 119.070 0.020 0.000 3.726 118 H HA 0.583 4.850 4.556 -0.483 0.000 0.262 118 H C 0.032 175.431 175.328 0.118 0.000 1.181 118 H CA 0.077 56.155 56.048 0.049 0.000 1.143 118 H CB 0.420 30.209 29.762 0.046 0.000 1.627 118 H HN 0.525 nan 8.280 nan 0.000 0.750 119 V N 1.579 121.529 119.914 0.061 0.000 2.513 119 V HA 0.334 4.164 4.120 -0.482 0.000 0.299 119 V C -0.359 175.831 176.094 0.159 0.000 1.035 119 V CA -0.589 61.816 62.300 0.176 0.000 0.889 119 V CB 2.060 34.142 31.823 0.432 0.000 0.988 119 V HN 0.474 nan 8.190 nan 0.000 0.440 120 E N 2.777 123.084 120.200 0.180 0.000 2.287 120 E HA 0.245 4.305 4.350 -0.482 0.000 0.274 120 E C -1.889 174.696 176.600 -0.025 0.000 0.896 120 E CA -0.670 55.766 56.400 0.060 0.000 0.788 120 E CB 1.547 31.247 29.700 0.000 0.000 1.244 120 E HN 0.677 nan 8.360 nan 0.000 0.408 121 Y N 4.956 125.121 120.300 -0.224 0.000 2.570 121 Y HA 0.065 4.326 4.550 -0.481 0.000 0.336 121 Y C 1.214 176.917 175.900 -0.328 0.000 1.284 121 Y CA 0.387 58.194 58.100 -0.489 0.000 1.761 121 Y CB -0.084 38.151 38.460 -0.375 0.000 1.724 121 Y HN 0.541 nan 8.280 nan 0.000 0.455 122 T N -0.062 114.192 114.554 -0.500 0.000 3.582 122 T HA 0.218 4.278 4.350 -0.482 0.000 0.261 122 T C 1.280 175.684 174.700 -0.493 0.000 1.195 122 T CA 0.911 62.776 62.100 -0.392 0.000 1.002 122 T CB -0.704 68.014 68.868 -0.250 0.000 0.973 122 T HN 0.885 nan 8.240 nan 0.000 0.569 123 G N 1.055 109.361 108.800 -0.824 0.000 3.826 123 G HA2 0.001 3.672 3.960 -0.482 0.000 0.194 123 G HA3 0.001 3.672 3.960 -0.482 0.000 0.194 123 G C -0.287 174.199 174.900 -0.690 0.000 2.087 123 G CA -0.683 44.046 45.100 -0.618 0.000 1.230 123 G HN 0.579 nan 8.290 nan 0.000 0.393 124 R N -0.121 120.007 120.500 -0.621 0.000 2.695 124 R HA 0.501 4.552 4.340 -0.482 0.000 0.288 124 R C 0.836 177.056 176.300 -0.133 0.000 1.344 124 R CA 0.429 56.375 56.100 -0.255 0.000 1.005 124 R CB 1.262 31.496 30.300 -0.111 0.000 1.233 124 R HN 1.701 nan 8.270 nan 0.000 0.442 125 G N 1.389 110.259 108.800 0.116 0.000 2.451 125 G HA2 -0.405 3.265 3.960 -0.482 0.000 0.253 125 G HA3 -0.405 3.265 3.960 -0.482 0.000 0.253 125 G C 0.320 175.288 174.900 0.114 0.000 1.033 125 G CA 0.841 46.094 45.100 0.256 0.000 0.633 125 G HN 0.661 nan 8.290 nan 0.000 0.537 126 S N 1.371 116.964 115.700 -0.179 0.000 2.671 126 S HA 0.572 4.752 4.470 -0.482 0.000 0.331 126 S C 0.248 174.666 174.600 -0.303 0.000 1.182 126 S CA -0.298 57.791 58.200 -0.184 0.000 1.276 126 S CB -0.231 62.829 63.200 -0.234 0.000 1.360 126 S HN 0.336 nan 8.310 nan 0.000 0.563 127 F N 1.505 121.466 119.950 0.019 0.000 2.321 127 F HA 0.668 4.906 4.527 -0.481 0.000 0.318 127 F C 0.483 176.291 175.800 0.015 0.000 1.129 127 F CA -1.141 56.886 58.000 0.044 0.000 1.074 127 F CB 1.165 40.214 39.000 0.080 0.000 1.432 127 F HN 0.242 nan 8.300 nan 0.000 0.502 128 V N 2.462 122.518 119.914 0.236 0.000 2.757 128 V HA 0.258 4.088 4.120 -0.482 0.000 0.262 128 V C -1.156 175.021 176.094 0.138 0.000 0.971 128 V CA -0.416 61.961 62.300 0.128 0.000 0.906 128 V CB 0.896 32.757 31.823 0.063 0.000 1.056 128 V HN 0.392 nan 8.190 nan 0.000 0.489 129 I N 3.101 123.742 120.570 0.117 0.000 2.377 129 I HA 0.513 4.394 4.170 -0.482 0.000 0.293 129 I C 0.878 177.060 176.117 0.109 0.000 0.987 129 I CA -0.111 61.242 61.300 0.089 0.000 1.185 129 I CB 1.225 39.235 38.000 0.017 0.000 1.341 129 I HN 0.584 nan 8.210 nan 0.000 0.455 130 N N 4.333 123.139 118.700 0.177 0.000 2.681 130 N HA -0.223 4.228 4.740 -0.482 0.000 0.250 130 N C 0.787 176.348 175.510 0.086 0.000 1.133 130 N CA 1.486 54.629 53.050 0.155 0.000 0.732 130 N CB -0.726 37.844 38.487 0.138 0.000 1.107 130 N HN 1.160 nan 8.380 nan 0.000 0.559 131 G N -0.896 107.951 108.800 0.080 0.000 2.799 131 G HA2 -0.289 3.382 3.960 -0.482 0.000 0.200 131 G HA3 -0.289 3.382 3.960 -0.482 0.000 0.200 131 G C -0.002 174.928 174.900 0.049 0.000 1.206 131 G CA 0.007 45.139 45.100 0.053 0.000 0.827 131 G HN 0.467 nan 8.290 nan 0.000 0.511 132 K N 1.972 122.404 120.400 0.054 0.000 2.436 132 K HA 0.295 4.326 4.320 -0.482 0.000 0.282 132 K C 0.508 177.145 176.600 0.062 0.000 1.044 132 K CA -0.065 56.253 56.287 0.051 0.000 1.028 132 K CB 0.353 32.883 32.500 0.051 0.000 0.919 132 K HN 0.253 nan 8.250 nan 0.000 0.474 133 Q N 2.958 122.787 119.800 0.047 0.000 2.432 133 Q HA 0.143 4.193 4.340 -0.482 0.000 0.264 133 Q C -0.252 175.792 176.000 0.072 0.000 1.035 133 Q CA 0.875 56.706 55.803 0.048 0.000 0.908 133 Q CB 0.975 29.725 28.738 0.020 0.000 1.280 133 Q HN 0.699 nan 8.270 nan 0.000 0.455 134 R N 0.716 121.278 120.500 0.102 0.000 2.909 134 R HA 0.513 4.563 4.340 -0.482 0.000 0.262 134 R C -1.117 175.276 176.300 0.155 0.000 1.095 134 R CA -0.806 55.375 56.100 0.136 0.000 0.965 134 R CB 1.157 31.565 30.300 0.179 0.000 1.300 134 R HN 0.686 nan 8.270 nan 0.000 0.442 135 N N -0.886 117.929 118.700 0.192 0.000 2.935 135 N HA 0.653 5.104 4.740 -0.482 0.000 0.248 135 N C -2.389 173.249 175.510 0.213 0.000 1.276 135 N CA -0.217 52.952 53.050 0.197 0.000 0.906 135 N CB 2.327 40.877 38.487 0.104 0.000 1.564 135 N HN 0.764 nan 8.380 nan 0.000 0.500 136 A N 1.295 124.259 122.820 0.240 0.000 2.597 136 A HA 0.585 4.616 4.320 -0.482 0.000 0.292 136 A C -0.341 177.363 177.584 0.201 0.000 1.057 136 A CA -0.529 51.628 52.037 0.199 0.000 0.674 136 A CB 1.427 20.544 19.000 0.195 0.000 1.278 136 A HN 0.733 nan 8.150 nan 0.000 0.416 137 R N -0.275 120.320 120.500 0.158 0.000 2.257 137 R HA 0.213 4.264 4.340 -0.482 0.000 0.195 137 R C -0.037 176.361 176.300 0.162 0.000 0.921 137 R CA 0.193 56.385 56.100 0.154 0.000 1.069 137 R CB 0.293 30.664 30.300 0.119 0.000 1.115 137 R HN 0.697 nan 8.270 nan 0.000 0.571 138 R N 1.495 122.089 120.500 0.157 0.000 2.229 138 R HA 0.362 4.412 4.340 -0.482 0.000 0.332 138 R C -0.985 175.431 176.300 0.194 0.000 0.989 138 R CA -0.304 55.908 56.100 0.186 0.000 0.842 138 R CB 1.502 31.880 30.300 0.131 0.000 1.119 138 R HN 0.079 nan 8.270 nan 0.000 0.456 139 L N 2.568 123.920 121.223 0.215 0.000 2.305 139 L HA 0.529 4.579 4.340 -0.482 0.000 0.284 139 L C -0.087 176.895 176.870 0.187 0.000 1.013 139 L CA -0.857 54.076 54.840 0.155 0.000 0.819 139 L CB 1.912 44.043 42.059 0.120 0.000 1.227 139 L HN 0.652 nan 8.230 nan 0.000 0.417 140 A N 5.715 128.616 122.820 0.135 0.000 2.260 140 A HA 0.801 4.831 4.320 -0.482 0.000 0.314 140 A C -0.395 177.231 177.584 0.071 0.000 1.257 140 A CA -0.412 51.708 52.037 0.138 0.000 0.871 140 A CB 0.588 19.653 19.000 0.107 0.000 1.166 140 A HN 0.751 nan 8.150 nan 0.000 0.522 141 M N 2.434 122.102 119.600 0.112 0.000 2.383 141 M HA 0.583 4.774 4.480 -0.482 0.000 0.325 141 M C -1.441 174.933 176.300 0.124 0.000 1.092 141 M CA -0.201 55.153 55.300 0.090 0.000 0.961 141 M CB 1.962 34.621 32.600 0.099 0.000 1.672 141 M HN 0.521 nan 8.290 nan 0.000 0.438 142 I N 3.311 123.945 120.570 0.107 0.000 2.571 142 I HA 0.480 4.361 4.170 -0.482 0.000 0.286 142 I C -0.846 175.359 176.117 0.147 0.000 1.134 142 I CA -0.310 61.078 61.300 0.147 0.000 1.052 142 I CB 1.713 39.794 38.000 0.135 0.000 1.237 142 I HN 0.887 nan 8.210 nan 0.000 0.435 143 C N 2.488 121.916 119.300 0.213 0.000 3.241 143 C HA 1.047 5.217 4.460 -0.482 0.000 0.312 143 C C -0.072 175.112 174.990 0.323 0.000 1.350 143 C CA -0.598 58.556 59.018 0.228 0.000 1.415 143 C CB 1.316 29.173 27.740 0.196 0.000 1.770 143 C HN 1.020 nan 8.230 nan 0.000 0.466 144 G N -0.238 108.716 108.800 0.256 0.000 2.620 144 G HA2 0.724 4.395 3.960 -0.482 0.000 0.301 144 G HA3 0.724 4.395 3.960 -0.482 0.000 0.301 144 G C 0.503 175.513 174.900 0.185 0.000 1.347 144 G CA 0.230 45.443 45.100 0.187 0.000 0.971 144 G HN 2.540 nan 8.290 nan 0.000 0.488 145 G N 1.099 109.952 108.800 0.089 0.000 2.686 145 G HA2 -0.293 3.377 3.960 -0.482 0.000 0.329 145 G HA3 -0.293 3.377 3.960 -0.482 0.000 0.329 145 G C 1.874 176.880 174.900 0.177 0.000 1.187 145 G CA 1.971 47.126 45.100 0.092 0.000 0.965 145 G HN 2.100 nan 8.290 nan 0.000 0.549 146 S N 0.541 116.301 115.700 0.101 0.000 2.517 146 S HA 0.407 4.588 4.470 -0.482 0.000 0.214 146 S C 2.099 176.727 174.600 0.047 0.000 0.991 146 S CA 1.221 59.450 58.200 0.049 0.000 0.906 146 S CB 0.566 63.744 63.200 -0.036 0.000 0.789 146 S HN 1.787 nan 8.310 nan 0.000 0.513 147 G N 1.296 110.148 108.800 0.087 0.000 3.094 147 G HA2 0.140 3.811 3.960 -0.482 0.000 0.208 147 G HA3 0.140 3.811 3.960 -0.482 0.000 0.208 147 G C 0.890 175.842 174.900 0.087 0.000 1.189 147 G CA 0.151 45.299 45.100 0.082 0.000 0.856 147 G HN 0.496 nan 8.290 nan 0.000 0.510 148 I N 0.975 121.572 120.570 0.044 0.000 2.703 148 I HA -0.008 3.873 4.170 -0.482 0.000 0.259 148 I C 2.871 178.977 176.117 -0.018 0.000 1.151 148 I CA 1.672 62.922 61.300 -0.083 0.000 1.470 148 I CB -0.344 37.427 38.000 -0.382 0.000 1.112 148 I HN 0.177 nan 8.210 nan 0.000 0.437 149 T N -0.984 113.564 114.554 -0.011 0.000 2.720 149 T HA -0.042 4.019 4.350 -0.482 0.000 0.268 149 T C -0.189 174.534 174.700 0.038 0.000 1.037 149 T CA 1.322 63.428 62.100 0.010 0.000 1.144 149 T CB -2.088 66.769 68.868 -0.018 0.000 0.864 149 T HN 0.182 nan 8.240 nan 0.000 0.444 150 P HA -0.024 nan 4.420 nan 0.000 0.218 150 P C 1.758 179.044 177.300 -0.023 0.000 1.148 150 P CA 1.104 64.144 63.100 -0.101 0.000 0.822 150 P CB -0.149 31.524 31.700 -0.044 0.000 0.784 151 M N -2.629 117.030 119.600 0.098 0.000 2.134 151 M HA -0.107 4.084 4.480 -0.482 0.000 0.262 151 M C 2.186 178.557 176.300 0.118 0.000 1.076 151 M CA 1.592 56.964 55.300 0.121 0.000 1.143 151 M CB -1.959 30.700 32.600 0.099 0.000 1.346 151 M HN -0.056 nan 8.290 nan 0.000 0.421 152 Y N 1.768 122.079 120.300 0.019 0.000 2.139 152 Y HA -0.340 3.919 4.550 -0.483 0.000 0.282 152 Y C 2.773 178.732 175.900 0.099 0.000 1.179 152 Y CA 2.601 60.757 58.100 0.094 0.000 1.161 152 Y CB -0.455 38.037 38.460 0.053 0.000 0.970 152 Y HN 0.395 nan 8.280 nan 0.000 0.511 153 Q N 0.090 120.025 119.800 0.225 0.000 2.061 153 Q HA -0.229 3.822 4.340 -0.482 0.000 0.204 153 Q C 2.231 178.208 176.000 -0.039 0.000 0.984 153 Q CA 2.473 58.337 55.803 0.103 0.000 0.846 153 Q CB -0.321 28.443 28.738 0.043 0.000 0.902 153 Q HN 0.657 nan 8.270 nan 0.000 0.421 154 I N 0.568 121.101 120.570 -0.061 0.000 2.133 154 I HA -0.277 3.603 4.170 -0.482 0.000 0.238 154 I C 2.201 178.179 176.117 -0.233 0.000 1.074 154 I CA 0.748 61.953 61.300 -0.159 0.000 1.342 154 I CB -0.407 37.528 38.000 -0.109 0.000 1.053 154 I HN 0.324 nan 8.210 nan 0.000 0.404 155 I N 0.627 121.099 120.570 -0.163 0.000 2.381 155 I HA -0.343 3.537 4.170 -0.482 0.000 0.255 155 I C 2.442 178.250 176.117 -0.514 0.000 1.140 155 I CA 1.712 62.888 61.300 -0.206 0.000 1.404 155 I CB -1.225 36.788 38.000 0.021 0.000 1.075 155 I HN 0.490 nan 8.210 nan 0.000 0.433 156 Q N 0.088 119.580 119.800 -0.512 0.000 2.302 156 Q HA 0.030 4.081 4.340 -0.482 0.000 0.202 156 Q C 2.299 178.003 176.000 -0.493 0.000 0.936 156 Q CA 0.974 56.351 55.803 -0.709 0.000 0.886 156 Q CB 0.226 28.764 28.738 -0.334 0.000 0.986 156 Q HN 0.478 nan 8.270 nan 0.000 0.487 157 A N -0.306 122.319 122.820 -0.325 0.000 1.929 157 A HA -0.065 3.966 4.320 -0.482 0.000 0.216 157 A C 2.058 179.501 177.584 -0.236 0.000 1.176 157 A CA 0.971 52.877 52.037 -0.218 0.000 0.628 157 A CB -0.354 18.580 19.000 -0.110 0.000 0.816 157 A HN 0.259 nan 8.150 nan 0.000 0.444 158 V N 0.301 120.023 119.914 -0.320 0.000 2.453 158 V HA -0.194 3.637 4.120 -0.482 0.000 0.247 158 V C 2.511 178.369 176.094 -0.394 0.000 1.048 158 V CA 1.631 63.758 62.300 -0.288 0.000 1.049 158 V CB -0.639 31.003 31.823 -0.302 0.000 0.672 158 V HN 0.555 nan 8.190 nan 0.000 0.457 159 L N -0.461 120.405 121.223 -0.596 0.000 2.083 159 L HA -0.126 3.925 4.340 -0.482 0.000 0.209 159 L C 2.438 178.953 176.870 -0.592 0.000 1.083 159 L CA 1.459 55.783 54.840 -0.860 0.000 0.752 159 L CB -0.600 40.705 42.059 -1.256 0.000 0.899 159 L HN 0.222 nan 8.230 nan 0.000 0.433 160 R N -0.198 120.043 120.500 -0.432 0.000 2.328 160 R HA -0.069 3.981 4.340 -0.482 0.000 0.200 160 R C 0.292 176.472 176.300 -0.199 0.000 0.983 160 R CA 0.301 56.240 56.100 -0.268 0.000 1.062 160 R CB -0.135 30.046 30.300 -0.198 0.000 0.956 160 R HN 0.186 nan 8.270 nan 0.000 0.479 161 D N 0.209 120.475 120.400 -0.224 0.000 2.696 161 D HA 0.031 4.381 4.640 -0.482 0.000 0.269 161 D C -0.547 175.637 176.300 -0.193 0.000 1.319 161 D CA -0.043 53.857 54.000 -0.166 0.000 0.826 161 D CB 0.397 41.123 40.800 -0.123 0.000 1.086 161 D HN -0.147 nan 8.370 nan 0.000 0.481 162 Q N 1.119 120.791 119.800 -0.214 0.000 2.279 162 Q HA 0.400 4.451 4.340 -0.482 0.000 0.256 162 Q C -1.931 174.006 176.000 -0.104 0.000 0.937 162 Q CA -1.312 54.380 55.803 -0.185 0.000 0.933 162 Q CB 1.541 30.145 28.738 -0.223 0.000 1.189 162 Q HN 0.210 nan 8.270 nan 0.000 0.417 163 P HA 0.323 nan 4.420 nan 0.000 0.213 163 P C -0.180 176.955 177.300 -0.276 0.000 1.825 163 P CA -0.241 62.771 63.100 -0.147 0.000 1.124 163 P CB 0.987 32.664 31.700 -0.038 0.000 1.863 164 E N 0.249 120.271 120.200 -0.296 0.000 2.473 164 E HA 0.029 4.089 4.350 -0.482 0.000 0.204 164 E C -0.027 176.280 176.600 -0.487 0.000 0.994 164 E CA 0.221 56.410 56.400 -0.351 0.000 0.945 164 E CB -0.020 29.599 29.700 -0.136 0.000 0.990 164 E HN 0.071 nan 8.360 nan 0.000 0.493 165 D N 0.224 120.398 120.400 -0.377 0.000 2.393 165 D HA 0.007 4.358 4.640 -0.482 0.000 0.232 165 D C -0.162 175.972 176.300 -0.277 0.000 1.192 165 D CA 0.027 53.893 54.000 -0.223 0.000 0.882 165 D CB 0.182 40.910 40.800 -0.119 0.000 1.038 165 D HN 0.247 nan 8.370 nan 0.000 0.499 166 H N 2.125 121.208 119.070 0.022 0.000 2.524 166 H HA 0.071 4.337 4.556 -0.483 0.000 0.280 166 H C 0.237 175.590 175.328 0.042 0.000 1.018 166 H CA 0.040 56.103 56.048 0.025 0.000 1.165 166 H CB 0.203 29.982 29.762 0.028 0.000 1.411 166 H HN 0.229 nan 8.280 nan 0.000 0.569 167 T N 2.656 117.283 114.554 0.122 0.000 2.793 167 T HA -0.008 4.052 4.350 -0.482 0.000 0.289 167 T C 0.581 175.326 174.700 0.076 0.000 0.956 167 T CA 0.264 62.435 62.100 0.120 0.000 1.177 167 T CB 0.296 69.237 68.868 0.123 0.000 0.897 167 T HN 0.338 nan 8.240 nan 0.000 0.533 168 E N 4.097 124.361 120.200 0.107 0.000 2.259 168 E HA 0.278 4.339 4.350 -0.482 0.000 0.281 168 E C -0.362 176.273 176.600 0.058 0.000 1.037 168 E CA -0.107 56.338 56.400 0.076 0.000 0.854 168 E CB 0.820 30.629 29.700 0.181 0.000 1.051 168 E HN 0.528 nan 8.360 nan 0.000 0.409 169 M N 3.252 122.803 119.600 -0.081 0.000 2.243 169 M HA 0.277 4.467 4.480 -0.482 0.000 0.324 169 M C -0.679 175.488 176.300 -0.220 0.000 1.031 169 M CA -0.430 54.839 55.300 -0.052 0.000 0.949 169 M CB 1.550 34.125 32.600 -0.041 0.000 1.615 169 M HN 0.346 nan 8.290 nan 0.000 0.430 170 H N 3.897 123.024 119.070 0.095 0.000 2.685 170 H HA 0.448 4.714 4.556 -0.483 0.000 0.307 170 H C -1.375 174.029 175.328 0.127 0.000 1.017 170 H CA -0.646 55.471 56.048 0.116 0.000 1.237 170 H CB 1.777 31.610 29.762 0.119 0.000 1.409 170 H HN 0.519 nan 8.280 nan 0.000 0.488 171 L N 3.799 125.136 121.223 0.190 0.000 2.331 171 L HA 0.461 4.512 4.340 -0.482 0.000 0.275 171 L C -0.884 176.133 176.870 0.245 0.000 1.022 171 L CA -0.641 54.316 54.840 0.196 0.000 0.812 171 L CB 1.523 43.679 42.059 0.162 0.000 1.257 171 L HN 0.291 nan 8.230 nan 0.000 0.435 172 V N 4.790 124.865 119.914 0.269 0.000 2.447 172 V HA 0.294 4.125 4.120 -0.482 0.000 0.292 172 V C -1.523 174.791 176.094 0.366 0.000 1.021 172 V CA -0.511 61.978 62.300 0.316 0.000 0.850 172 V CB 1.281 33.275 31.823 0.286 0.000 1.005 172 V HN 0.599 nan 8.190 nan 0.000 0.426 173 Y N 5.013 125.445 120.300 0.221 0.000 2.464 173 Y HA 0.778 5.041 4.550 -0.478 0.000 0.326 173 Y C 0.270 176.259 175.900 0.148 0.000 0.969 173 Y CA -1.272 56.937 58.100 0.182 0.000 1.270 173 Y CB 1.124 39.704 38.460 0.201 0.000 1.103 173 Y HN 0.738 nan 8.280 nan 0.000 0.491 174 A N 5.400 128.258 122.820 0.064 0.000 2.322 174 A HA 0.687 4.718 4.320 -0.482 0.000 0.269 174 A C -0.311 177.128 177.584 -0.242 0.000 1.094 174 A CA -0.154 51.865 52.037 -0.030 0.000 0.807 174 A CB 0.467 19.525 19.000 0.097 0.000 1.047 174 A HN 0.862 nan 8.150 nan 0.000 0.487 175 N N -1.035 117.557 118.700 -0.180 0.000 3.526 175 N HA 0.377 4.828 4.740 -0.482 0.000 0.328 175 N C 0.178 175.619 175.510 -0.116 0.000 1.601 175 N CA -0.643 52.279 53.050 -0.212 0.000 0.834 175 N CB 0.816 39.088 38.487 -0.358 0.000 1.983 175 N HN 0.508 nan 8.380 nan 0.000 0.579 176 R N -0.264 120.163 120.500 -0.122 0.000 2.287 176 R HA 0.222 4.272 4.340 -0.482 0.000 0.197 176 R C 0.056 176.271 176.300 -0.143 0.000 0.900 176 R CA 0.485 56.532 56.100 -0.088 0.000 1.052 176 R CB 0.504 30.781 30.300 -0.039 0.000 1.117 176 R HN 0.667 nan 8.270 nan 0.000 0.568 177 T N -0.881 113.554 114.554 -0.198 0.000 2.802 177 T HA 0.087 4.147 4.350 -0.482 0.000 0.311 177 T C 0.575 175.067 174.700 -0.347 0.000 1.405 177 T CA -0.498 61.444 62.100 -0.262 0.000 1.016 177 T CB 1.714 70.476 68.868 -0.178 0.000 1.352 177 T HN 0.222 nan 8.240 nan 0.000 0.498 178 E N 0.957 120.885 120.200 -0.453 0.000 2.058 178 E HA -0.155 3.906 4.350 -0.482 0.000 0.194 178 E C 0.520 176.972 176.600 -0.246 0.000 0.997 178 E CA 1.560 57.679 56.400 -0.467 0.000 0.801 178 E CB -0.328 29.075 29.700 -0.496 0.000 0.746 178 E HN 0.586 nan 8.360 nan 0.000 0.450 179 D N 0.911 121.203 120.400 -0.179 0.000 2.390 179 D HA -0.052 4.299 4.640 -0.482 0.000 0.235 179 D C 0.132 176.361 176.300 -0.118 0.000 1.040 179 D CA 0.651 54.581 54.000 -0.117 0.000 0.923 179 D CB -0.033 40.716 40.800 -0.085 0.000 0.886 179 D HN 0.207 nan 8.370 nan 0.000 0.532 180 D N -0.528 119.778 120.400 -0.158 0.000 2.440 180 D HA 0.163 4.513 4.640 -0.482 0.000 0.216 180 D C 0.321 176.511 176.300 -0.183 0.000 1.150 180 D CA -0.256 53.660 54.000 -0.139 0.000 0.832 180 D CB 0.633 41.361 40.800 -0.119 0.000 0.992 180 D HN 0.190 nan 8.370 nan 0.000 0.502 181 I N 1.675 122.107 120.570 -0.230 0.000 2.347 181 I HA -0.007 3.873 4.170 -0.482 0.000 0.294 181 I C 1.038 177.099 176.117 -0.093 0.000 1.090 181 I CA -0.422 60.703 61.300 -0.291 0.000 1.314 181 I CB 0.689 38.428 38.000 -0.434 0.000 1.423 181 I HN -0.162 nan 8.210 nan 0.000 0.503 182 L N 7.035 128.295 121.223 0.062 0.000 1.841 182 L HA -0.053 3.998 4.340 -0.482 0.000 0.236 182 L C 0.798 177.676 176.870 0.014 0.000 1.083 182 L CA 1.237 56.115 54.840 0.064 0.000 0.910 182 L CB -0.293 41.834 42.059 0.112 0.000 0.915 182 L HN 0.394 nan 8.230 nan 0.000 0.454 183 L N 1.088 122.297 121.223 -0.024 0.000 2.623 183 L HA 0.009 4.059 4.340 -0.482 0.000 0.281 183 L C 1.351 178.208 176.870 -0.021 0.000 1.150 183 L CA 0.372 55.151 54.840 -0.101 0.000 0.965 183 L CB -0.269 41.659 42.059 -0.218 0.000 1.303 183 L HN 0.404 nan 8.230 nan 0.000 0.467 184 R N 0.925 121.408 120.500 -0.029 0.000 2.167 184 R HA 0.022 4.073 4.340 -0.482 0.000 0.195 184 R C 1.142 177.447 176.300 0.010 0.000 1.027 184 R CA 0.167 56.277 56.100 0.016 0.000 1.114 184 R CB 0.276 30.561 30.300 -0.026 0.000 1.075 184 R HN 0.463 nan 8.270 nan 0.000 0.538 185 D N 1.668 122.048 120.400 -0.033 0.000 2.097 185 D HA -0.175 4.176 4.640 -0.482 0.000 0.195 185 D C 1.682 177.912 176.300 -0.115 0.000 0.989 185 D CA 1.575 55.551 54.000 -0.040 0.000 0.827 185 D CB -0.141 40.637 40.800 -0.037 0.000 0.966 185 D HN 0.352 nan 8.370 nan 0.000 0.456 186 E N 1.005 121.082 120.200 -0.204 0.000 2.058 186 E HA -0.166 3.894 4.350 -0.482 0.000 0.194 186 E C 2.498 178.668 176.600 -0.716 0.000 0.997 186 E CA 0.656 56.770 56.400 -0.476 0.000 0.801 186 E CB -0.791 28.662 29.700 -0.412 0.000 0.746 186 E HN 0.348 nan 8.360 nan 0.000 0.450 187 L N 1.060 122.061 121.223 -0.369 0.000 2.056 187 L HA -0.138 3.912 4.340 -0.482 0.000 0.207 187 L C 1.977 178.851 176.870 0.006 0.000 1.078 187 L CA 1.297 56.043 54.840 -0.156 0.000 0.749 187 L CB -0.372 41.725 42.059 0.064 0.000 0.901 187 L HN -0.015 nan 8.230 nan 0.000 0.433 188 D N -0.646 119.772 120.400 0.030 0.000 2.348 188 D HA -0.106 4.245 4.640 -0.482 0.000 0.216 188 D C 2.155 178.483 176.300 0.046 0.000 0.970 188 D CA 0.570 54.608 54.000 0.064 0.000 0.889 188 D CB 0.086 40.940 40.800 0.089 0.000 0.912 188 D HN 0.194 nan 8.370 nan 0.000 0.524 189 R N -0.548 119.951 120.500 -0.001 0.000 2.052 189 R HA -0.052 3.999 4.340 -0.482 0.000 0.224 189 R C 1.932 178.340 176.300 0.180 0.000 1.149 189 R CA 0.572 56.698 56.100 0.043 0.000 0.962 189 R CB -0.048 30.244 30.300 -0.013 0.000 0.856 189 R HN 0.123 nan 8.270 nan 0.000 0.433 190 W N 0.809 122.161 121.300 0.087 0.000 2.335 190 W HA -0.073 4.297 4.660 -0.483 0.000 0.311 190 W C 2.298 178.867 176.519 0.083 0.000 1.213 190 W CA 0.876 58.313 57.345 0.153 0.000 1.274 190 W CB -1.298 28.282 29.460 0.199 0.000 1.148 190 W HN 0.275 nan 8.180 nan 0.000 0.498 191 A N 0.642 123.650 122.820 0.314 0.000 1.985 191 A HA -0.199 3.832 4.320 -0.482 0.000 0.223 191 A C 2.253 179.896 177.584 0.097 0.000 1.189 191 A CA 3.447 55.591 52.037 0.179 0.000 0.658 191 A CB -1.137 17.934 19.000 0.118 0.000 0.820 191 A HN 0.221 nan 8.150 nan 0.000 0.464 192 A N -0.965 121.889 122.820 0.057 0.000 1.878 192 A HA -0.013 4.018 4.320 -0.482 0.000 0.213 192 A C 1.929 179.443 177.584 -0.117 0.000 1.192 192 A CA 1.272 53.304 52.037 -0.010 0.000 0.619 192 A CB -0.387 18.611 19.000 -0.004 0.000 0.837 192 A HN 0.475 nan 8.150 nan 0.000 0.446 193 E N -0.158 119.893 120.200 -0.248 0.000 2.033 193 E HA -0.199 3.862 4.350 -0.482 0.000 0.199 193 E C 0.117 176.242 176.600 -0.790 0.000 1.011 193 E CA 1.406 57.393 56.400 -0.688 0.000 0.815 193 E CB -0.506 28.407 29.700 -1.311 0.000 0.755 193 E HN 0.817 nan 8.360 nan 0.000 0.451 194 Y N 0.440 120.765 120.300 0.042 0.000 2.631 194 Y HA 0.246 4.506 4.550 -0.483 0.000 0.361 194 Y C -1.626 174.283 175.900 0.014 0.000 0.941 194 Y CA -2.175 55.930 58.100 0.008 0.000 1.327 194 Y CB 0.290 38.724 38.460 -0.044 0.000 1.299 194 Y HN 0.049 nan 8.280 nan 0.000 0.578 195 P HA -0.214 nan 4.420 nan 0.000 0.221 195 P C 0.755 178.094 177.300 0.064 0.000 1.145 195 P CA 1.660 64.798 63.100 0.064 0.000 0.795 195 P CB 0.327 32.050 31.700 0.038 0.000 0.775 196 D N 0.557 121.004 120.400 0.079 0.000 2.378 196 D HA -0.152 4.198 4.640 -0.482 0.000 0.222 196 D C 1.385 177.728 176.300 0.072 0.000 0.980 196 D CA 0.575 54.621 54.000 0.077 0.000 0.907 196 D CB -0.141 40.711 40.800 0.088 0.000 0.899 196 D HN 0.406 nan 8.370 nan 0.000 0.527 197 R N -1.023 119.515 120.500 0.062 0.000 2.526 197 R HA 0.315 4.366 4.340 -0.482 0.000 0.346 197 R C -0.322 175.950 176.300 -0.047 0.000 0.926 197 R CA -0.522 55.587 56.100 0.014 0.000 1.147 197 R CB 0.147 30.461 30.300 0.024 0.000 1.629 197 R HN 0.022 nan 8.270 nan 0.000 0.516 198 L N 1.979 123.192 121.223 -0.017 0.000 2.446 198 L HA 0.496 4.546 4.340 -0.482 0.000 0.268 198 L C -1.588 175.273 176.870 -0.014 0.000 0.975 198 L CA -0.595 54.231 54.840 -0.022 0.000 0.848 198 L CB 1.746 43.856 42.059 0.085 0.000 1.225 198 L HN -0.086 nan 8.230 nan 0.000 0.410 199 K N 4.631 124.977 120.400 -0.091 0.000 2.213 199 K HA 0.619 4.650 4.320 -0.482 0.000 0.270 199 K C -1.056 175.600 176.600 0.093 0.000 1.002 199 K CA -0.556 55.742 56.287 0.018 0.000 0.868 199 K CB 2.320 34.848 32.500 0.046 0.000 1.093 199 K HN 0.378 nan 8.250 nan 0.000 0.454 200 V N 3.598 123.581 119.914 0.114 0.000 2.495 200 V HA 0.435 4.265 4.120 -0.482 0.000 0.298 200 V C -0.886 175.267 176.094 0.098 0.000 1.031 200 V CA -0.894 61.450 62.300 0.074 0.000 0.871 200 V CB 1.887 33.701 31.823 -0.014 0.000 0.988 200 V HN 0.734 nan 8.190 nan 0.000 0.432 201 W N 5.921 127.096 121.300 -0.208 0.000 2.884 201 W HA 0.490 4.852 4.660 -0.497 0.000 0.336 201 W C -2.010 174.442 176.519 -0.111 0.000 1.038 201 W CA -0.662 56.530 57.345 -0.254 0.000 1.247 201 W CB 1.847 31.005 29.460 -0.503 0.000 1.351 201 W HN 0.456 nan 8.180 nan 0.000 0.446 202 Y N 3.913 123.756 120.300 -0.761 0.000 2.313 202 Y HA 0.437 4.695 4.550 -0.487 0.000 0.332 202 Y C 0.299 175.986 175.900 -0.355 0.000 1.071 202 Y CA -1.168 56.621 58.100 -0.518 0.000 1.169 202 Y CB 1.060 39.135 38.460 -0.641 0.000 1.192 202 Y HN 0.017 nan 8.280 nan 0.000 0.487 203 V N 5.811 125.796 119.914 0.119 0.000 2.487 203 V HA 0.554 4.385 4.120 -0.482 0.000 0.298 203 V C -0.215 175.975 176.094 0.161 0.000 1.028 203 V CA -0.884 61.529 62.300 0.189 0.000 0.860 203 V CB 1.616 33.581 31.823 0.236 0.000 0.991 203 V HN 0.654 nan 8.190 nan 0.000 0.427 204 I N -0.305 120.366 120.570 0.169 0.000 2.647 204 I HA 0.605 4.486 4.170 -0.482 0.000 0.295 204 I C 0.517 176.601 176.117 -0.055 0.000 1.078 204 I CA -0.568 60.706 61.300 -0.044 0.000 1.048 204 I CB 2.405 40.214 38.000 -0.320 0.000 1.239 204 I HN 0.467 nan 8.210 nan 0.000 0.421 205 D N 2.648 123.004 120.400 -0.073 0.000 2.123 205 D HA -0.115 4.235 4.640 -0.482 0.000 0.196 205 D C 0.627 176.870 176.300 -0.095 0.000 0.992 205 D CA 1.926 55.890 54.000 -0.059 0.000 0.833 205 D CB 0.421 41.194 40.800 -0.045 0.000 0.954 205 D HN 0.676 nan 8.370 nan 0.000 0.455 206 Q N -1.384 118.326 119.800 -0.151 0.000 3.022 206 Q HA 0.611 4.661 4.340 -0.482 0.000 0.313 206 Q C -1.435 174.406 176.000 -0.266 0.000 1.018 206 Q CA -0.985 54.722 55.803 -0.161 0.000 0.799 206 Q CB 3.077 31.734 28.738 -0.135 0.000 1.498 206 Q HN -0.209 nan 8.270 nan 0.000 0.494 207 V N 1.547 121.320 119.914 -0.236 0.000 2.722 207 V HA 0.081 3.912 4.120 -0.482 0.000 0.260 207 V C 0.604 176.586 176.094 -0.186 0.000 0.941 207 V CA -0.471 61.647 62.300 -0.303 0.000 0.888 207 V CB 1.151 32.831 31.823 -0.240 0.000 1.059 207 V HN 0.739 nan 8.190 nan 0.000 0.486 208 K N 3.134 123.422 120.400 -0.186 0.000 2.030 208 K HA -0.172 3.858 4.320 -0.482 0.000 0.222 208 K C 0.468 177.023 176.600 -0.074 0.000 1.056 208 K CA 2.047 58.265 56.287 -0.115 0.000 0.957 208 K CB 0.208 32.643 32.500 -0.108 0.000 0.727 208 K HN 0.642 nan 8.250 nan 0.000 0.452 209 R N -0.243 120.220 120.500 -0.061 0.000 2.545 209 R HA 0.231 4.282 4.340 -0.482 0.000 0.289 209 R C -2.292 174.014 176.300 0.011 0.000 1.327 209 R CA -1.563 54.524 56.100 -0.021 0.000 1.040 209 R CB 1.406 31.700 30.300 -0.010 0.000 1.176 209 R HN 0.104 nan 8.270 nan 0.000 0.518 210 P HA -0.110 nan 4.420 nan 0.000 0.245 210 P C -0.178 177.158 177.300 0.059 0.000 1.212 210 P CA 0.484 63.621 63.100 0.063 0.000 0.774 210 P CB 0.468 32.200 31.700 0.055 0.000 0.999 211 E N 0.762 120.985 120.200 0.039 0.000 2.267 211 E HA -0.200 3.861 4.350 -0.482 0.000 0.197 211 E C 1.507 178.134 176.600 0.044 0.000 0.998 211 E CA 1.034 57.454 56.400 0.034 0.000 0.830 211 E CB -0.527 29.186 29.700 0.022 0.000 0.751 211 E HN 0.427 nan 8.360 nan 0.000 0.491 212 E N 0.517 120.752 120.200 0.060 0.000 2.057 212 E HA 0.087 4.147 4.350 -0.482 0.000 0.190 212 E C 0.796 177.452 176.600 0.094 0.000 0.969 212 E CA 0.583 57.028 56.400 0.076 0.000 0.812 212 E CB 0.248 30.003 29.700 0.092 0.000 0.777 212 E HN 0.334 nan 8.360 nan 0.000 0.455 213 G N 1.466 110.344 108.800 0.130 0.000 2.867 213 G HA2 -0.146 3.524 3.960 -0.482 0.000 0.182 213 G HA3 -0.146 3.524 3.960 -0.482 0.000 0.182 213 G C -1.006 174.011 174.900 0.196 0.000 1.029 213 G CA -0.530 44.652 45.100 0.136 0.000 1.093 213 G HN 0.193 nan 8.290 nan 0.000 0.585 214 W N 4.054 125.378 121.300 0.040 0.000 2.446 214 W HA 0.337 4.701 4.660 -0.494 0.000 0.316 214 W C 0.863 177.401 176.519 0.032 0.000 1.376 214 W CA -0.132 57.252 57.345 0.064 0.000 1.300 214 W CB 0.855 30.352 29.460 0.063 0.000 1.351 214 W HN 0.434 nan 8.180 nan 0.000 0.530 215 K N 5.067 125.254 120.400 -0.355 0.000 2.334 215 K HA -0.047 3.983 4.320 -0.482 0.000 0.195 215 K C 0.168 176.436 176.600 -0.554 0.000 1.045 215 K CA 0.254 56.311 56.287 -0.384 0.000 1.004 215 K CB -0.436 31.825 32.500 -0.399 0.000 0.837 215 K HN 0.339 nan 8.250 nan 0.000 0.510 216 Y N 2.844 122.520 120.300 -1.039 0.000 2.158 216 Y HA 0.027 4.284 4.550 -0.488 0.000 0.365 216 Y C 1.403 177.019 175.900 -0.474 0.000 1.301 216 Y CA -0.177 57.161 58.100 -1.269 0.000 1.735 216 Y CB 0.139 37.618 38.460 -1.636 0.000 1.509 216 Y HN -0.115 nan 8.280 nan 0.000 0.657 217 S N -0.442 115.202 115.700 -0.092 0.000 2.608 217 S HA 0.400 4.580 4.470 -0.482 0.000 0.261 217 S C -0.846 174.018 174.600 0.440 0.000 1.314 217 S CA -0.697 57.717 58.200 0.356 0.000 0.992 217 S CB 0.848 64.379 63.200 0.552 0.000 0.935 217 S HN 0.316 nan 8.310 nan 0.000 0.564 218 V N 1.024 121.151 119.914 0.354 0.000 2.623 218 V HA 0.756 4.587 4.120 -0.482 0.000 0.304 218 V C 0.500 176.705 176.094 0.185 0.000 1.054 218 V CA 0.699 63.147 62.300 0.247 0.000 0.882 218 V CB 0.960 32.894 31.823 0.184 0.000 1.002 218 V HN 1.250 nan 8.190 nan 0.000 0.424 219 G N 5.015 113.892 108.800 0.127 0.000 2.295 219 G HA2 0.059 3.730 3.960 -0.482 0.000 0.195 219 G HA3 0.059 3.730 3.960 -0.482 0.000 0.195 219 G C -0.843 174.195 174.900 0.229 0.000 1.269 219 G CA -0.165 44.981 45.100 0.077 0.000 1.170 219 G HN 1.122 nan 8.290 nan 0.000 0.511 220 F N 0.048 120.057 119.950 0.098 0.000 2.410 220 F HA 0.888 5.433 4.527 0.030 0.000 0.324 220 F C 0.464 176.348 175.800 0.140 0.000 1.093 220 F CA -2.747 55.316 58.000 0.105 0.000 1.028 220 F CB 0.190 39.240 39.000 0.083 0.000 1.309 220 F HN 0.482 nan 8.300 nan 0.000 0.499 221 V N 1.247 121.316 119.914 0.259 0.000 2.465 221 V HA 0.591 4.421 4.120 -0.482 0.000 0.279 221 V C -0.080 175.924 176.094 -0.149 0.000 1.045 221 V CA 0.051 62.423 62.300 0.120 0.000 0.938 221 V CB 0.925 32.839 31.823 0.150 0.000 0.986 221 V HN 1.110 nan 8.190 nan 0.000 0.467 222 T N 0.098 114.559 114.554 -0.154 0.000 2.821 222 T HA 0.318 4.378 4.350 -0.482 0.000 0.306 222 T C 0.690 175.331 174.700 -0.099 0.000 1.313 222 T CA -0.407 61.523 62.100 -0.284 0.000 1.012 222 T CB 1.727 70.206 68.868 -0.648 0.000 1.298 222 T HN 0.601 nan 8.240 nan 0.000 0.502 223 E N 0.762 120.905 120.200 -0.094 0.000 2.172 223 E HA -0.348 3.713 4.350 -0.482 0.000 0.213 223 E C 2.162 178.754 176.600 -0.013 0.000 1.051 223 E CA 2.203 58.581 56.400 -0.037 0.000 0.860 223 E CB -0.478 29.200 29.700 -0.038 0.000 0.755 223 E HN 0.733 nan 8.360 nan 0.000 0.462 224 A N 0.396 123.211 122.820 -0.008 0.000 1.865 224 A HA -0.187 3.844 4.320 -0.482 0.000 0.217 224 A C 2.477 180.077 177.584 0.026 0.000 1.191 224 A CA 1.967 54.010 52.037 0.009 0.000 0.623 224 A CB -0.920 18.104 19.000 0.040 0.000 0.826 224 A HN 0.245 nan 8.150 nan 0.000 0.444 225 V N -0.248 119.722 119.914 0.094 0.000 2.282 225 V HA -0.278 3.553 4.120 -0.482 0.000 0.249 225 V C 2.525 178.714 176.094 0.158 0.000 1.057 225 V CA 2.070 64.492 62.300 0.203 0.000 1.032 225 V CB -0.935 31.060 31.823 0.287 0.000 0.645 225 V HN 0.468 nan 8.190 nan 0.000 0.447 226 L N -0.488 120.797 121.223 0.103 0.000 2.046 226 L HA -0.089 3.962 4.340 -0.482 0.000 0.208 226 L C 2.623 179.519 176.870 0.043 0.000 1.077 226 L CA 1.723 56.620 54.840 0.096 0.000 0.747 226 L CB -1.032 41.072 42.059 0.076 0.000 0.896 226 L HN 0.222 nan 8.230 nan 0.000 0.432 227 R N -0.172 120.324 120.500 -0.006 0.000 2.070 227 R HA -0.136 3.915 4.340 -0.482 0.000 0.232 227 R C 1.744 177.970 176.300 -0.124 0.000 1.138 227 R CA 1.085 57.153 56.100 -0.052 0.000 0.936 227 R CB -0.718 29.549 30.300 -0.055 0.000 0.839 227 R HN 0.425 nan 8.270 nan 0.000 0.429 228 E N 0.252 120.329 120.200 -0.205 0.000 2.321 228 E HA -0.079 3.981 4.350 -0.482 0.000 0.189 228 E C -0.074 176.057 176.600 -0.781 0.000 1.125 228 E CA 0.160 56.300 56.400 -0.434 0.000 1.005 228 E CB 0.138 29.549 29.700 -0.481 0.000 1.140 228 E HN 0.353 nan 8.360 nan 0.000 0.457 229 H N -2.162 116.825 119.070 -0.138 0.000 3.861 229 H HA 0.173 4.436 4.556 -0.488 0.000 0.266 229 H C -0.783 174.543 175.328 -0.003 0.000 1.134 229 H CA 0.035 56.017 56.048 -0.111 0.000 1.195 229 H CB 0.988 30.662 29.762 -0.148 0.000 1.552 229 H HN -0.088 nan 8.280 nan 0.000 0.840 230 V N 3.189 123.149 119.914 0.077 0.000 2.482 230 V HA 0.285 4.116 4.120 -0.482 0.000 0.295 230 V C -2.269 173.822 176.094 -0.004 0.000 1.026 230 V CA -1.783 60.565 62.300 0.080 0.000 0.856 230 V CB 2.385 34.307 31.823 0.164 0.000 1.001 230 V HN -0.018 nan 8.190 nan 0.000 0.424 231 P HA -0.099 nan 4.420 nan 0.000 0.260 231 P C 0.030 177.261 177.300 -0.114 0.000 1.147 231 P CA 0.566 63.570 63.100 -0.161 0.000 0.758 231 P CB 0.235 31.861 31.700 -0.123 0.000 0.744 232 E N 2.440 122.532 120.200 -0.180 0.000 2.694 232 E HA -0.057 4.004 4.350 -0.482 0.000 0.250 232 E C 1.118 177.426 176.600 -0.487 0.000 0.963 232 E CA 0.492 56.742 56.400 -0.251 0.000 0.949 232 E CB 0.086 29.678 29.700 -0.181 0.000 0.911 232 E HN 0.534 nan 8.360 nan 0.000 0.500 233 G N 3.824 112.087 108.800 -0.895 0.000 2.595 233 G HA2 0.140 3.810 3.960 -0.482 0.000 0.287 233 G HA3 0.140 3.810 3.960 -0.482 0.000 0.287 233 G C 0.420 174.913 174.900 -0.678 0.000 0.660 233 G CA 0.229 44.319 45.100 -1.683 0.000 2.101 233 G HN 0.516 nan 8.290 nan 0.000 0.529 234 G N 0.308 108.854 108.800 -0.423 0.000 3.075 234 G HA2 0.477 4.147 3.960 -0.482 0.000 0.253 234 G HA3 0.477 4.147 3.960 -0.482 0.000 0.253 234 G C -0.815 174.038 174.900 -0.078 0.000 1.353 234 G CA -0.652 44.335 45.100 -0.187 0.000 1.051 234 G HN 0.277 nan 8.290 nan 0.000 0.553 235 D N 0.409 120.786 120.400 -0.037 0.000 2.389 235 D HA 0.242 4.592 4.640 -0.482 0.000 0.247 235 D C -0.293 176.021 176.300 0.023 0.000 1.128 235 D CA 0.527 54.529 54.000 0.004 0.000 0.884 235 D CB 0.829 41.630 40.800 0.001 0.000 1.194 235 D HN 0.324 nan 8.370 nan 0.000 0.441 236 D N 1.165 121.595 120.400 0.051 0.000 2.981 236 D HA -0.144 4.207 4.640 -0.482 0.000 0.223 236 D C -0.684 175.670 176.300 0.091 0.000 1.151 236 D CA 0.835 54.878 54.000 0.072 0.000 0.827 236 D CB -1.682 39.154 40.800 0.061 0.000 1.101 236 D HN 0.228 nan 8.370 nan 0.000 0.426 237 T N 0.355 114.970 114.554 0.102 0.000 2.930 237 T HA 0.560 4.621 4.350 -0.482 0.000 0.313 237 T C -0.209 174.633 174.700 0.236 0.000 1.019 237 T CA -0.692 61.502 62.100 0.157 0.000 1.004 237 T CB 1.682 70.619 68.868 0.116 0.000 0.987 237 T HN 0.149 nan 8.240 nan 0.000 0.456 238 L N 3.060 124.368 121.223 0.142 0.000 2.331 238 L HA 0.912 4.963 4.340 -0.482 0.000 0.275 238 L C -0.529 176.313 176.870 -0.046 0.000 1.022 238 L CA -0.522 54.332 54.840 0.024 0.000 0.812 238 L CB 1.194 43.164 42.059 -0.147 0.000 1.257 238 L HN 0.712 nan 8.230 nan 0.000 0.435 239 A N 4.831 127.548 122.820 -0.171 0.000 2.318 239 A HA 0.788 4.819 4.320 -0.482 0.000 0.324 239 A C -1.437 175.984 177.584 -0.272 0.000 1.170 239 A CA -0.451 51.449 52.037 -0.229 0.000 0.810 239 A CB 0.847 19.601 19.000 -0.411 0.000 1.198 239 A HN 0.582 nan 8.150 nan 0.000 0.484 240 L N 1.349 122.409 121.223 -0.270 0.000 2.362 240 L HA 0.870 4.920 4.340 -0.482 0.000 0.271 240 L C 0.208 176.895 176.870 -0.305 0.000 1.002 240 L CA 0.160 54.747 54.840 -0.422 0.000 0.818 240 L CB 1.997 43.860 42.059 -0.325 0.000 1.298 240 L HN 0.979 nan 8.230 nan 0.000 0.420 241 A N 1.483 124.046 122.820 -0.429 0.000 2.574 241 A HA 0.748 4.779 4.320 -0.482 0.000 0.297 241 A C -1.545 175.927 177.584 -0.185 0.000 1.062 241 A CA -0.578 51.341 52.037 -0.196 0.000 0.686 241 A CB 1.826 20.779 19.000 -0.077 0.000 1.285 241 A HN 0.709 nan 8.150 nan 0.000 0.403 242 C N 1.853 121.145 119.300 -0.012 0.000 3.171 242 C HA 0.772 4.943 4.460 -0.482 0.000 0.336 242 C C 0.272 175.307 174.990 0.077 0.000 1.035 242 C CA 0.631 59.676 59.018 0.046 0.000 1.361 242 C CB -0.338 27.498 27.740 0.161 0.000 1.804 242 C HN 1.747 nan 8.230 nan 0.000 0.535 243 G N 4.690 113.525 108.800 0.059 0.000 2.727 243 G HA2 0.741 4.412 3.960 -0.482 0.000 0.289 243 G HA3 0.741 4.412 3.960 -0.482 0.000 0.289 243 G C -3.243 171.687 174.900 0.050 0.000 1.418 243 G CA -0.892 44.254 45.100 0.078 0.000 0.818 243 G HN 0.404 nan 8.290 nan 0.000 0.486 244 P HA 0.113 nan 4.420 nan 0.000 0.267 244 P C -1.775 175.530 177.300 0.007 0.000 1.195 244 P CA -0.666 62.453 63.100 0.032 0.000 0.773 244 P CB 0.560 32.291 31.700 0.053 0.000 0.837 245 P HA -0.151 nan 4.420 nan 0.000 0.214 245 P C -1.139 176.071 177.300 -0.150 0.000 1.163 245 P CA 2.620 65.684 63.100 -0.059 0.000 0.889 245 P CB -1.746 29.924 31.700 -0.049 0.000 0.790 246 P HA -0.222 nan 4.420 nan 0.000 0.214 246 P C 1.846 178.942 177.300 -0.339 0.000 1.163 246 P CA 1.664 64.512 63.100 -0.420 0.000 0.889 246 P CB -0.427 31.280 31.700 0.012 0.000 0.790 247 M N -0.862 118.752 119.600 0.024 0.000 2.113 247 M HA -0.223 3.967 4.480 -0.482 0.000 0.255 247 M C 2.186 178.525 176.300 0.066 0.000 1.073 247 M CA 2.145 57.524 55.300 0.132 0.000 1.091 247 M CB -0.577 32.101 32.600 0.131 0.000 1.309 247 M HN -0.202 nan 8.290 nan 0.000 0.407 248 I N -0.473 120.097 120.570 0.001 0.000 2.094 248 I HA -0.353 3.527 4.170 -0.482 0.000 0.234 248 I C 2.542 178.632 176.117 -0.045 0.000 1.063 248 I CA 1.830 63.149 61.300 0.032 0.000 1.328 248 I CB -0.929 37.100 38.000 0.049 0.000 1.058 248 I HN 0.493 nan 8.210 nan 0.000 0.400 249 Q N 1.053 120.738 119.800 -0.192 0.000 2.028 249 Q HA -0.294 3.757 4.340 -0.482 0.000 0.215 249 Q C 1.670 177.575 176.000 -0.159 0.000 1.041 249 Q CA 3.154 58.789 55.803 -0.279 0.000 0.897 249 Q CB -0.218 28.181 28.738 -0.565 0.000 1.017 249 Q HN 0.649 nan 8.270 nan 0.000 0.418 250 F N -3.509 116.459 119.950 0.030 0.000 2.746 250 F HA 0.642 4.891 4.527 -0.462 0.000 0.320 250 F C 0.958 176.760 175.800 0.003 0.000 1.097 250 F CA -0.202 57.806 58.000 0.013 0.000 1.195 250 F CB -0.476 38.539 39.000 0.024 0.000 1.056 250 F HN 0.113 nan 8.300 nan 0.000 0.562 251 A N 0.146 123.225 122.820 0.432 0.000 2.108 251 A HA 0.472 4.502 4.320 -0.482 0.000 0.206 251 A C 1.743 179.395 177.584 0.113 0.000 1.212 251 A CA 0.673 52.861 52.037 0.251 0.000 0.843 251 A CB -0.228 18.948 19.000 0.294 0.000 0.902 251 A HN 0.326 nan 8.150 nan 0.000 0.477 252 I N -1.278 119.348 120.570 0.093 0.000 3.812 252 I HA -0.028 3.852 4.170 -0.482 0.000 0.292 252 I C 2.331 178.404 176.117 -0.073 0.000 1.206 252 I CA 0.888 62.216 61.300 0.046 0.000 1.370 252 I CB 0.023 38.093 38.000 0.116 0.000 1.328 252 I HN 0.151 nan 8.210 nan 0.000 0.453 253 S N 2.914 118.555 115.700 -0.099 0.000 2.365 253 S HA -0.126 4.055 4.470 -0.482 0.000 0.221 253 S C -0.436 174.014 174.600 -0.250 0.000 1.037 253 S CA 1.657 59.681 58.200 -0.293 0.000 1.060 253 S CB -2.078 61.026 63.200 -0.161 0.000 0.974 253 S HN 0.333 nan 8.310 nan 0.000 0.427 254 P HA -0.081 nan 4.420 nan 0.000 0.215 254 P C 0.478 177.740 177.300 -0.065 0.000 1.153 254 P CA 1.392 64.451 63.100 -0.068 0.000 0.853 254 P CB -0.280 31.413 31.700 -0.011 0.000 0.788 255 N N 0.569 119.238 118.700 -0.053 0.000 2.084 255 N HA -0.098 4.353 4.740 -0.482 0.000 0.190 255 N C 1.952 177.455 175.510 -0.012 0.000 1.030 255 N CA 0.998 54.031 53.050 -0.028 0.000 0.849 255 N CB -1.370 37.106 38.487 -0.018 0.000 1.012 255 N HN 0.179 nan 8.380 nan 0.000 0.423 256 L N 0.842 122.029 121.223 -0.059 0.000 2.349 256 L HA -0.117 3.933 4.340 -0.482 0.000 0.220 256 L C 1.757 178.675 176.870 0.079 0.000 1.130 256 L CA 1.040 55.882 54.840 0.003 0.000 0.791 256 L CB -0.396 41.494 42.059 -0.282 0.000 0.918 256 L HN 0.326 nan 8.230 nan 0.000 0.444 257 E N 0.368 120.553 120.200 -0.026 0.000 2.060 257 E HA -0.141 3.919 4.350 -0.482 0.000 0.189 257 E C 1.799 178.404 176.600 0.009 0.000 0.974 257 E CA 0.557 56.950 56.400 -0.011 0.000 0.808 257 E CB 0.025 29.698 29.700 -0.045 0.000 0.768 257 E HN 0.383 nan 8.360 nan 0.000 0.453 258 K N 0.167 120.566 120.400 -0.001 0.000 2.585 258 K HA -0.023 4.008 4.320 -0.482 0.000 0.194 258 K C 1.156 177.754 176.600 -0.003 0.000 1.037 258 K CA 0.718 57.002 56.287 -0.005 0.000 0.964 258 K CB 0.061 32.555 32.500 -0.010 0.000 0.787 258 K HN 0.113 nan 8.250 nan 0.000 0.488 259 M N 0.111 119.725 119.600 0.023 0.000 2.589 259 M HA 0.126 4.316 4.480 -0.482 0.000 0.344 259 M C -0.438 175.796 176.300 -0.109 0.000 1.168 259 M CA -0.080 55.207 55.300 -0.022 0.000 0.956 259 M CB 0.988 33.611 32.600 0.038 0.000 1.370 259 M HN -0.131 nan 8.290 nan 0.000 0.518 260 K N -0.762 119.607 120.400 -0.052 0.000 3.130 260 K HA -0.206 3.825 4.320 -0.482 0.000 0.282 260 K C -1.011 175.553 176.600 -0.059 0.000 1.145 260 K CA 0.961 57.211 56.287 -0.063 0.000 0.831 260 K CB -2.365 30.084 32.500 -0.086 0.000 1.226 260 K HN 0.399 nan 8.250 nan 0.000 0.478 261 Y N 1.187 121.464 120.300 -0.038 0.000 2.480 261 Y HA 0.013 4.273 4.550 -0.484 0.000 0.338 261 Y C 1.254 177.138 175.900 -0.026 0.000 1.220 261 Y CA -0.050 58.033 58.100 -0.028 0.000 1.430 261 Y CB 0.394 38.834 38.460 -0.033 0.000 1.311 261 Y HN 0.039 nan 8.280 nan 0.000 0.575 262 D N 3.256 123.760 120.400 0.172 0.000 2.441 262 D HA -0.017 4.334 4.640 -0.482 0.000 0.243 262 D C 1.007 177.365 176.300 0.098 0.000 1.257 262 D CA -0.059 53.999 54.000 0.097 0.000 1.027 262 D CB 0.157 41.002 40.800 0.076 0.000 1.084 262 D HN 0.465 nan 8.370 nan 0.000 0.514 263 M N 3.235 122.871 119.600 0.060 0.000 2.699 263 M HA -0.092 4.099 4.480 -0.482 0.000 0.253 263 M C 1.285 177.614 176.300 0.048 0.000 1.062 263 M CA 1.011 56.312 55.300 0.002 0.000 1.050 263 M CB -0.325 32.242 32.600 -0.055 0.000 1.380 263 M HN 0.485 nan 8.290 nan 0.000 0.520 264 A N -1.588 121.269 122.820 0.062 0.000 2.167 264 A HA 0.246 4.276 4.320 -0.482 0.000 0.208 264 A C 1.294 178.920 177.584 0.070 0.000 1.198 264 A CA 0.570 52.645 52.037 0.064 0.000 0.863 264 A CB 0.080 19.106 19.000 0.044 0.000 0.904 264 A HN 0.552 nan 8.150 nan 0.000 0.484 265 N N -1.526 117.217 118.700 0.072 0.000 2.011 265 N HA 0.088 4.538 4.740 -0.482 0.000 0.228 265 N C 0.569 176.108 175.510 0.050 0.000 1.378 265 N CA 0.624 53.708 53.050 0.055 0.000 0.852 265 N CB 0.813 39.328 38.487 0.048 0.000 1.111 265 N HN 0.140 nan 8.380 nan 0.000 0.497 266 S N -0.360 115.388 115.700 0.080 0.000 2.539 266 S HA 0.271 4.452 4.470 -0.482 0.000 0.221 266 S C -0.437 174.196 174.600 0.055 0.000 0.987 266 S CA -0.372 57.870 58.200 0.070 0.000 0.929 266 S CB 0.223 63.522 63.200 0.164 0.000 0.832 266 S HN 0.229 nan 8.310 nan 0.000 0.492 267 F N 4.051 123.925 119.950 -0.126 0.000 2.325 267 F HA 0.524 4.761 4.527 -0.483 0.000 0.369 267 F C -0.278 175.415 175.800 -0.179 0.000 1.095 267 F CA -1.711 56.181 58.000 -0.180 0.000 1.082 267 F CB 0.794 39.708 39.000 -0.144 0.000 1.289 267 F HN -0.046 nan 8.300 nan 0.000 0.462 268 V N 3.809 123.354 119.914 -0.615 0.000 2.732 268 V HA 0.913 4.743 4.120 -0.482 0.000 0.310 268 V C -1.039 174.496 176.094 -0.931 0.000 1.053 268 V CA -0.890 61.028 62.300 -0.636 0.000 0.957 268 V CB 1.570 33.075 31.823 -0.531 0.000 1.018 268 V HN 0.360 nan 8.190 nan 0.000 0.452 269 V N 3.836 123.302 119.914 -0.746 0.000 2.668 269 V HA 0.535 4.365 4.120 -0.482 0.000 0.304 269 V C -0.618 175.220 176.094 -0.426 0.000 1.071 269 V CA -0.289 61.609 62.300 -0.670 0.000 0.894 269 V CB 1.467 33.021 31.823 -0.449 0.000 1.008 269 V HN 0.819 nan 8.190 nan 0.000 0.425 270 F N 0.000 119.883 119.950 -0.111 0.000 2.286 270 F HA 0.000 4.238 4.527 -0.482 0.000 0.279 270 F CA 0.000 57.987 58.000 -0.022 0.000 1.383 270 F CB 0.000 38.980 39.000 -0.034 0.000 1.145 270 F HN 0.000 nan 8.300 nan 0.000 0.574