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 3gpt_1_N DATA FIRST_RESID 1 DATA SEQUENCE TSIMAVTFKK GVILGADLRT TTGAYIANRV TDKLTRVHDK IWCCRSGSAA DATA SEQUENCE DTQAIADIVQ YHLELYTSQY XGTPSTETAA SVFKELCYEN KDXNLTAGII DATA SEQUENCE VAGYDNKGEV YTIPLGGSVH KLPYAIAGSG STFIYGYCDK NFRENMSKEE DATA SEQUENCE TVDFIKHSLS QAIKWDGSSG GVIRMVVLTA AXGVERL 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 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.732 174.700 0.054 0.000 1.109 1 T CA 0.000 62.128 62.100 0.047 0.000 1.349 1 T CB 0.000 68.892 68.868 0.040 0.000 0.612 2 S N 2.367 118.093 115.700 0.044 0.000 2.736 2 S HA 0.773 5.243 4.470 -0.000 0.000 0.285 2 S C -0.603 174.011 174.600 0.024 0.000 1.163 2 S CA -0.819 57.406 58.200 0.041 0.000 1.025 2 S CB 0.500 63.729 63.200 0.049 0.000 1.030 2 S HN 0.755 nan 8.310 nan 0.000 0.486 3 I N 0.775 121.357 120.570 0.019 0.000 2.865 3 I HA 0.844 5.014 4.170 -0.000 0.000 0.302 3 I C -0.917 175.206 176.117 0.010 0.000 1.140 3 I CA -1.256 60.055 61.300 0.018 0.000 1.021 3 I CB 2.230 40.246 38.000 0.027 0.000 1.233 3 I HN 0.733 nan 8.210 nan 0.000 0.427 4 M N 3.406 123.019 119.600 0.020 0.000 2.603 4 M HA 0.926 5.406 4.480 -0.000 0.000 0.275 4 M C -2.038 174.302 176.300 0.067 0.000 1.226 4 M CA -0.641 54.680 55.300 0.034 0.000 0.870 4 M CB 2.380 34.999 32.600 0.030 0.000 1.716 4 M HN 0.838 nan 8.290 nan 0.000 0.482 5 A N 1.578 124.456 122.820 0.097 0.000 2.398 5 A HA 0.830 5.150 4.320 -0.000 0.000 0.301 5 A C -1.447 176.255 177.584 0.197 0.000 1.041 5 A CA -0.726 51.386 52.037 0.126 0.000 0.711 5 A CB 1.961 21.020 19.000 0.098 0.000 1.240 5 A HN 0.775 nan 8.150 nan 0.000 0.420 6 V N 2.116 122.178 119.914 0.247 0.000 2.525 6 V HA 0.575 4.695 4.120 -0.000 0.000 0.299 6 V C 0.429 176.751 176.094 0.381 0.000 1.034 6 V CA -0.297 62.210 62.300 0.345 0.000 0.863 6 V CB 1.713 33.794 31.823 0.430 0.000 0.999 6 V HN 1.101 nan 8.190 nan 0.000 0.423 7 T N 2.419 117.190 114.554 0.361 0.000 2.910 7 T HA 0.792 5.142 4.350 -0.000 0.000 0.293 7 T C -0.552 174.412 174.700 0.440 0.000 1.015 7 T CA -0.244 62.053 62.100 0.329 0.000 1.094 7 T CB 1.105 70.092 68.868 0.198 0.000 0.968 7 T HN 0.792 nan 8.240 nan 0.000 0.521 8 F N -1.157 118.866 119.950 0.122 0.000 2.869 8 F HA 0.607 5.134 4.527 -0.000 0.000 0.325 8 F C -0.133 175.697 175.800 0.051 0.000 1.184 8 F CA -1.928 56.110 58.000 0.064 0.000 0.951 8 F CB 1.348 40.371 39.000 0.039 0.000 1.421 8 F HN 0.639 nan 8.300 nan 0.000 0.501 9 K N 2.388 122.810 120.400 0.037 0.000 2.264 9 K HA -0.129 4.191 4.320 -0.000 0.000 0.262 9 K C 0.811 177.230 176.600 -0.302 0.000 1.247 9 K CA 0.094 56.333 56.287 -0.079 0.000 1.248 9 K CB 0.221 32.761 32.500 0.067 0.000 0.825 9 K HN 0.660 nan 8.250 nan 0.000 0.468 10 K N 3.634 123.962 120.400 -0.119 0.000 3.032 10 K HA -0.147 4.173 4.320 -0.000 0.000 0.233 10 K C 0.226 176.775 176.600 -0.084 0.000 0.779 10 K CA 1.000 57.245 56.287 -0.070 0.000 0.962 10 K CB -0.657 31.818 32.500 -0.041 0.000 0.823 10 K HN 0.786 nan 8.250 nan 0.000 0.444 11 G N -1.122 107.087 108.800 -0.984 0.000 3.088 11 G HA2 0.399 4.359 3.960 -0.000 0.000 0.197 11 G HA3 0.399 4.359 3.960 -0.000 0.000 0.197 11 G C -0.828 173.924 174.900 -0.246 0.000 1.611 11 G CA 0.119 45.004 45.100 -0.359 0.000 0.771 11 G HN 0.193 nan 8.290 nan 0.000 0.789 12 V N -0.022 119.950 119.914 0.098 0.000 3.098 12 V HA 0.612 4.732 4.120 -0.000 0.000 0.294 12 V C -1.788 174.533 176.094 0.379 0.000 1.351 12 V CA -0.801 61.710 62.300 0.352 0.000 0.999 12 V CB 2.040 33.998 31.823 0.226 0.000 1.104 12 V HN 0.516 nan 8.190 nan 0.000 0.438 13 I N 5.555 126.316 120.570 0.319 0.000 2.545 13 I HA 0.525 4.695 4.170 -0.000 0.000 0.292 13 I C -1.265 174.914 176.117 0.102 0.000 1.040 13 I CA -0.809 60.579 61.300 0.146 0.000 1.068 13 I CB 1.938 39.969 38.000 0.053 0.000 1.251 13 I HN 0.368 nan 8.210 nan 0.000 0.424 14 L N 4.560 125.806 121.223 0.039 0.000 2.325 14 L HA 0.858 5.198 4.340 -0.000 0.000 0.278 14 L C 0.396 177.279 176.870 0.021 0.000 1.023 14 L CA -0.010 54.859 54.840 0.048 0.000 0.811 14 L CB 1.771 43.864 42.059 0.057 0.000 1.249 14 L HN 0.717 nan 8.230 nan 0.000 0.431 15 G N 0.678 109.497 108.800 0.031 0.000 2.660 15 G HA2 0.908 4.868 3.960 -0.000 0.000 0.294 15 G HA3 0.908 4.868 3.960 -0.000 0.000 0.294 15 G C -1.928 172.984 174.900 0.019 0.000 1.369 15 G CA -0.201 44.907 45.100 0.013 0.000 0.912 15 G HN 0.858 nan 8.290 nan 0.000 0.479 16 A N 0.778 123.605 122.820 0.012 0.000 2.583 16 A HA 0.635 4.955 4.320 -0.000 0.000 0.292 16 A C -1.246 176.343 177.584 0.008 0.000 1.045 16 A CA -0.611 51.436 52.037 0.017 0.000 0.672 16 A CB 1.256 20.279 19.000 0.037 0.000 1.283 16 A HN 1.002 nan 8.150 nan 0.000 0.419 17 D N 0.819 121.224 120.400 0.007 0.000 2.302 17 D HA 0.582 5.222 4.640 -0.000 0.000 0.248 17 D C 0.888 177.191 176.300 0.005 0.000 1.094 17 D CA 0.417 54.416 54.000 -0.001 0.000 0.897 17 D CB 1.584 42.384 40.800 -0.001 0.000 1.200 17 D HN 0.905 nan 8.370 nan 0.000 0.429 18 L N -0.079 121.069 121.223 -0.126 0.000 1.985 18 L HA -0.138 4.202 4.340 -0.000 0.000 0.500 18 L C 0.401 177.245 176.870 -0.043 0.000 0.806 18 L CA 0.390 55.150 54.840 -0.133 0.000 3.284 18 L CB -0.943 40.892 42.059 -0.374 0.000 0.688 18 L HN 0.833 nan 8.230 nan 0.000 0.790 19 R N 0.444 120.938 120.500 -0.010 0.000 8.029 19 R HA 0.207 4.547 4.340 -0.000 0.000 0.243 19 R C -1.478 174.815 176.300 -0.012 0.000 0.840 19 R CA 0.583 56.670 56.100 -0.022 0.000 1.956 19 R CB -0.093 30.192 30.300 -0.025 0.000 1.141 19 R HN 0.393 nan 8.270 nan 0.000 0.963 20 T N 0.933 115.472 114.554 -0.025 0.000 2.841 20 T HA 0.662 5.012 4.350 -0.000 0.000 0.285 20 T C -0.061 174.621 174.700 -0.029 0.000 0.991 20 T CA -0.069 62.024 62.100 -0.011 0.000 0.966 20 T CB 1.785 70.654 68.868 0.001 0.000 0.962 20 T HN 0.658 nan 8.240 nan 0.000 0.438 21 T N -0.765 113.786 114.554 -0.005 0.000 2.942 21 T HA 0.794 5.144 4.350 -0.000 0.000 0.289 21 T C -0.219 174.507 174.700 0.045 0.000 1.044 21 T CA -0.889 61.212 62.100 0.000 0.000 1.023 21 T CB 1.675 70.549 68.868 0.011 0.000 1.123 21 T HN 0.902 nan 8.240 nan 0.000 0.512 22 T N -1.075 113.530 114.554 0.085 0.000 3.133 22 T HA 0.662 5.012 4.350 -0.000 0.000 0.368 22 T C 0.830 175.600 174.700 0.116 0.000 1.190 22 T CA -0.175 61.988 62.100 0.106 0.000 1.282 22 T CB 0.195 69.150 68.868 0.145 0.000 1.042 22 T HN 1.807 nan 8.240 nan 0.000 0.536 23 G N 2.632 111.481 108.800 0.081 0.000 2.527 23 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.262 23 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.262 23 G C 0.913 175.861 174.900 0.079 0.000 1.153 23 G CA -0.006 45.139 45.100 0.076 0.000 0.954 23 G HN 1.590 nan 8.290 nan 0.000 0.552 24 A N -0.887 121.990 122.820 0.094 0.000 2.308 24 A HA 0.596 4.916 4.320 -0.000 0.000 0.217 24 A C 0.666 178.318 177.584 0.114 0.000 1.216 24 A CA 1.176 53.263 52.037 0.083 0.000 0.864 24 A CB -0.027 19.017 19.000 0.073 0.000 0.902 24 A HN 1.518 nan 8.150 nan 0.000 0.499 25 Y N 0.951 121.259 120.300 0.013 0.000 2.304 25 Y HA 0.466 5.016 4.550 -0.000 0.000 0.328 25 Y C 0.013 175.920 175.900 0.012 0.000 1.123 25 Y CA -1.383 56.723 58.100 0.011 0.000 1.218 25 Y CB 0.494 38.960 38.460 0.010 0.000 1.207 25 Y HN 0.136 nan 8.280 nan 0.000 0.495 26 I N 7.669 127.781 120.570 -0.763 0.000 2.294 26 I HA 0.148 4.318 4.170 -0.000 0.000 0.295 26 I C 0.998 176.603 176.117 -0.852 0.000 1.098 26 I CA 0.084 61.034 61.300 -0.582 0.000 1.277 26 I CB 0.560 38.332 38.000 -0.380 0.000 1.434 26 I HN 0.900 nan 8.210 nan 0.000 0.498 27 A N 5.795 128.372 122.820 -0.406 0.000 1.930 27 A HA -0.099 4.221 4.320 -0.000 0.000 0.217 27 A C 0.997 178.523 177.584 -0.097 0.000 1.175 27 A CA 1.338 53.294 52.037 -0.135 0.000 0.627 27 A CB -0.127 18.903 19.000 0.049 0.000 0.815 27 A HN 0.702 nan 8.150 nan 0.000 0.443 28 N N -1.350 117.288 118.700 -0.104 0.000 2.425 28 N HA 0.244 4.984 4.740 -0.000 0.000 0.289 28 N C 0.101 175.568 175.510 -0.072 0.000 1.074 28 N CA -0.488 52.526 53.050 -0.061 0.000 0.905 28 N CB 1.312 39.789 38.487 -0.018 0.000 1.586 28 N HN 0.308 nan 8.380 nan 0.000 0.490 29 R N 1.314 121.775 120.500 -0.065 0.000 2.362 29 R HA 0.223 4.563 4.340 -0.000 0.000 0.227 29 R C 0.160 176.440 176.300 -0.033 0.000 0.905 29 R CA 0.229 56.293 56.100 -0.059 0.000 1.067 29 R CB -0.078 30.181 30.300 -0.069 0.000 1.078 29 R HN 0.196 nan 8.270 nan 0.000 0.516 30 V N -1.691 118.211 119.914 -0.020 0.000 2.838 30 V HA 0.322 4.442 4.120 -0.000 0.000 0.363 30 V C -0.246 175.851 176.094 0.006 0.000 1.324 30 V CA -0.739 61.557 62.300 -0.007 0.000 1.220 30 V CB 0.335 32.156 31.823 -0.003 0.000 1.328 30 V HN 0.021 nan 8.190 nan 0.000 0.595 31 T N 1.822 116.380 114.554 0.006 0.000 2.926 31 T HA 0.244 4.594 4.350 -0.000 0.000 0.307 31 T C -0.231 174.489 174.700 0.033 0.000 1.059 31 T CA 0.736 62.847 62.100 0.020 0.000 1.122 31 T CB 1.116 69.994 68.868 0.017 0.000 0.972 31 T HN 0.640 nan 8.240 nan 0.000 0.545 32 D N 1.106 121.535 120.400 0.049 0.000 2.472 32 D HA 0.229 4.869 4.640 -0.000 0.000 0.234 32 D C 0.532 176.883 176.300 0.084 0.000 1.088 32 D CA -0.593 53.450 54.000 0.072 0.000 0.882 32 D CB 0.580 41.432 40.800 0.087 0.000 1.037 32 D HN 0.365 nan 8.370 nan 0.000 0.520 33 K N 2.355 122.804 120.400 0.081 0.000 2.444 33 K HA 0.179 4.499 4.320 -0.000 0.000 0.193 33 K C 0.304 176.977 176.600 0.122 0.000 1.024 33 K CA 0.147 56.485 56.287 0.086 0.000 1.077 33 K CB 0.492 33.030 32.500 0.064 0.000 0.833 33 K HN 0.351 nan 8.250 nan 0.000 0.517 34 L N 1.861 123.186 121.223 0.170 0.000 2.262 34 L HA 0.224 4.564 4.340 -0.000 0.000 0.288 34 L C -0.345 176.740 176.870 0.358 0.000 1.035 34 L CA -0.333 54.675 54.840 0.280 0.000 0.820 34 L CB 1.282 43.506 42.059 0.275 0.000 1.204 34 L HN -0.087 nan 8.230 nan 0.000 0.424 35 T N 2.829 117.546 114.554 0.271 0.000 2.829 35 T HA 0.352 4.702 4.350 -0.000 0.000 0.280 35 T C -0.132 174.426 174.700 -0.237 0.000 0.999 35 T CA -0.636 61.492 62.100 0.047 0.000 0.983 35 T CB 2.081 70.983 68.868 0.056 0.000 0.968 35 T HN 0.408 nan 8.240 nan 0.000 0.446 36 R N 2.520 122.540 120.500 -0.799 0.000 2.265 36 R HA 0.364 4.704 4.340 -0.000 0.000 0.314 36 R C 0.819 176.828 176.300 -0.484 0.000 1.053 36 R CA -0.119 55.218 56.100 -1.273 0.000 0.931 36 R CB 0.610 29.958 30.300 -1.587 0.000 1.024 36 R HN 0.605 nan 8.270 nan 0.000 0.457 37 V N 0.316 120.068 119.914 -0.270 0.000 3.635 37 V HA 0.315 4.435 4.120 -0.000 0.000 0.266 37 V C -0.028 176.096 176.094 0.050 0.000 1.316 37 V CA 0.143 62.418 62.300 -0.042 0.000 1.060 37 V CB -0.234 31.648 31.823 0.099 0.000 0.820 37 V HN 0.799 nan 8.190 nan 0.000 0.447 38 H N -0.871 118.126 119.070 -0.121 0.000 3.003 38 H HA 0.342 4.898 4.556 -0.000 0.000 0.327 38 H C 0.251 175.592 175.328 0.021 0.000 1.353 38 H CA -0.137 55.893 56.048 -0.030 0.000 1.142 38 H CB 1.450 31.228 29.762 0.026 0.000 1.864 38 H HN -0.086 nan 8.280 nan 0.000 0.529 39 D N 1.359 121.529 120.400 -0.384 0.000 2.154 39 D HA -0.174 4.466 4.640 -0.000 0.000 0.190 39 D C 0.110 176.559 176.300 0.249 0.000 1.003 39 D CA 1.651 55.603 54.000 -0.081 0.000 0.849 39 D CB 0.251 40.937 40.800 -0.190 0.000 0.942 39 D HN 0.360 nan 8.370 nan 0.000 0.446 40 K N -0.233 120.337 120.400 0.282 0.000 2.896 40 K HA 0.381 4.701 4.320 -0.000 0.000 0.210 40 K C -0.424 176.440 176.600 0.440 0.000 1.116 40 K CA -0.071 56.454 56.287 0.398 0.000 1.050 40 K CB 1.172 33.873 32.500 0.335 0.000 0.812 40 K HN 0.061 nan 8.250 nan 0.000 0.462 41 I N 0.763 121.630 120.570 0.495 0.000 2.529 41 I HA 0.338 4.508 4.170 -0.000 0.000 0.284 41 I C -1.199 175.168 176.117 0.416 0.000 1.088 41 I CA -0.783 60.762 61.300 0.409 0.000 1.062 41 I CB 0.936 39.104 38.000 0.280 0.000 1.218 41 I HN 0.022 nan 8.210 nan 0.000 0.442 42 W N 5.673 127.064 121.300 0.152 0.000 2.958 42 W HA 0.752 5.412 4.660 -0.000 0.000 0.339 42 W C -0.243 176.334 176.519 0.098 0.000 1.174 42 W CA -0.715 56.710 57.345 0.134 0.000 1.064 42 W CB 1.414 30.939 29.460 0.108 0.000 1.471 42 W HN 0.570 nan 8.180 nan 0.000 0.599 43 C N -0.751 118.730 119.300 0.302 0.000 3.090 43 C HA 0.856 5.316 4.460 -0.000 0.000 0.305 43 C C -0.777 174.287 174.990 0.122 0.000 1.292 43 C CA -1.100 57.979 59.018 0.102 0.000 1.482 43 C CB 0.743 28.425 27.740 -0.096 0.000 1.897 43 C HN 0.631 nan 8.230 nan 0.000 0.469 44 C N 2.148 121.475 119.300 0.045 0.000 2.351 44 C HA 0.747 5.207 4.460 -0.000 0.000 0.326 44 C C 0.307 175.312 174.990 0.024 0.000 1.272 44 C CA -0.338 58.714 59.018 0.058 0.000 1.650 44 C CB 0.200 27.967 27.740 0.046 0.000 2.257 44 C HN 0.943 nan 8.230 nan 0.000 0.505 45 R N 2.021 122.550 120.500 0.049 0.000 2.460 45 R HA 0.695 5.035 4.340 -0.000 0.000 0.303 45 R C -0.272 176.053 176.300 0.042 0.000 0.968 45 R CA 0.050 56.177 56.100 0.046 0.000 0.889 45 R CB 1.788 32.130 30.300 0.069 0.000 1.123 45 R HN 0.911 nan 8.270 nan 0.000 0.455 46 S N 0.583 116.306 115.700 0.038 0.000 2.588 46 S HA 0.872 5.342 4.470 -0.000 0.000 0.275 46 S C 0.198 174.822 174.600 0.040 0.000 1.130 46 S CA -0.062 58.160 58.200 0.037 0.000 0.855 46 S CB 2.408 65.626 63.200 0.032 0.000 1.116 46 S HN 0.924 nan 8.310 nan 0.000 0.472 47 G N 1.517 110.341 108.800 0.039 0.000 2.601 47 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.224 47 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.224 47 G C 0.015 174.939 174.900 0.040 0.000 1.171 47 G CA -0.088 45.035 45.100 0.039 0.000 1.009 47 G HN 2.006 nan 8.290 nan 0.000 0.589 48 S N 1.306 117.032 115.700 0.042 0.000 2.523 48 S HA 0.607 5.077 4.470 -0.000 0.000 0.275 48 S C 1.584 176.211 174.600 0.045 0.000 1.281 48 S CA 0.621 58.845 58.200 0.041 0.000 1.050 48 S CB 1.132 64.355 63.200 0.039 0.000 0.937 48 S HN 2.034 nan 8.310 nan 0.000 0.492 49 A N 5.457 128.302 122.820 0.042 0.000 1.898 49 A HA 0.173 4.493 4.320 -0.000 0.000 0.216 49 A C 2.371 179.981 177.584 0.043 0.000 1.181 49 A CA 1.599 53.662 52.037 0.043 0.000 0.620 49 A CB -1.400 17.623 19.000 0.038 0.000 0.819 49 A HN 1.221 nan 8.150 nan 0.000 0.442 50 A N 0.169 123.011 122.820 0.038 0.000 1.877 50 A HA -0.181 4.139 4.320 -0.000 0.000 0.216 50 A C 1.774 179.381 177.584 0.038 0.000 1.186 50 A CA 1.957 54.014 52.037 0.034 0.000 0.620 50 A CB -0.604 18.412 19.000 0.028 0.000 0.822 50 A HN 0.455 nan 8.150 nan 0.000 0.443 51 D N -0.356 120.070 120.400 0.043 0.000 2.097 51 D HA -0.121 4.519 4.640 -0.000 0.000 0.197 51 D C 2.378 178.719 176.300 0.069 0.000 0.984 51 D CA 2.260 56.290 54.000 0.050 0.000 0.826 51 D CB -0.840 39.990 40.800 0.050 0.000 0.973 51 D HN 0.615 nan 8.370 nan 0.000 0.460 52 T N -1.317 113.284 114.554 0.077 0.000 2.788 52 T HA -0.158 4.192 4.350 -0.000 0.000 0.268 52 T C 1.933 176.698 174.700 0.108 0.000 1.044 52 T CA 1.071 63.235 62.100 0.107 0.000 1.139 52 T CB -0.294 68.631 68.868 0.095 0.000 0.867 52 T HN 0.134 nan 8.240 nan 0.000 0.454 53 Q N 0.934 120.779 119.800 0.075 0.000 2.020 53 Q HA 0.055 4.395 4.340 -0.000 0.000 0.202 53 Q C 2.886 178.917 176.000 0.051 0.000 0.982 53 Q CA 1.516 57.355 55.803 0.061 0.000 0.838 53 Q CB -0.497 28.267 28.738 0.043 0.000 0.899 53 Q HN 0.724 nan 8.270 nan 0.000 0.423 54 A N 1.045 123.891 122.820 0.042 0.000 1.908 54 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 54 A C 1.992 179.594 177.584 0.031 0.000 1.181 54 A CA 1.221 53.274 52.037 0.027 0.000 0.627 54 A CB -0.579 18.434 19.000 0.022 0.000 0.818 54 A HN 0.262 nan 8.150 nan 0.000 0.445 55 I N 0.006 120.612 120.570 0.059 0.000 2.113 55 I HA -0.265 3.905 4.170 -0.000 0.000 0.238 55 I C 3.025 179.142 176.117 -0.001 0.000 1.070 55 I CA 1.551 62.885 61.300 0.056 0.000 1.332 55 I CB -1.761 36.335 38.000 0.160 0.000 1.044 55 I HN 0.371 nan 8.210 nan 0.000 0.402 56 A N 0.837 123.715 122.820 0.096 0.000 1.873 56 A HA -0.265 4.055 4.320 -0.000 0.000 0.218 56 A C 2.006 179.586 177.584 -0.006 0.000 1.193 56 A CA 2.335 54.421 52.037 0.080 0.000 0.629 56 A CB -0.860 18.237 19.000 0.161 0.000 0.826 56 A HN 0.405 nan 8.150 nan 0.000 0.447 57 D N -0.105 120.302 120.400 0.012 0.000 2.158 57 D HA -0.143 4.497 4.640 -0.000 0.000 0.197 57 D C 1.823 178.134 176.300 0.018 0.000 0.995 57 D CA 1.253 55.257 54.000 0.007 0.000 0.846 57 D CB -0.333 40.467 40.800 -0.000 0.000 0.941 57 D HN 0.557 nan 8.370 nan 0.000 0.456 58 I N 0.152 120.726 120.570 0.007 0.000 2.353 58 I HA -0.179 3.991 4.170 -0.000 0.000 0.248 58 I C 2.308 178.491 176.117 0.111 0.000 1.119 58 I CA 0.428 61.768 61.300 0.066 0.000 1.417 58 I CB -0.098 37.940 38.000 0.062 0.000 1.078 58 I HN -0.096 nan 8.210 nan 0.000 0.421 59 V N 0.812 120.671 119.914 -0.090 0.000 2.295 59 V HA -0.340 3.780 4.120 -0.000 0.000 0.246 59 V C 2.526 178.574 176.094 -0.076 0.000 1.049 59 V CA 2.179 64.345 62.300 -0.222 0.000 1.024 59 V CB -0.791 30.567 31.823 -0.776 0.000 0.648 59 V HN 0.516 nan 8.190 nan 0.000 0.447 60 Q N -0.701 119.072 119.800 -0.044 0.000 2.112 60 Q HA -0.301 4.039 4.340 -0.000 0.000 0.206 60 Q C 2.245 178.264 176.000 0.032 0.000 0.987 60 Q CA 2.556 58.361 55.803 0.003 0.000 0.858 60 Q CB -0.426 28.315 28.738 0.004 0.000 0.905 60 Q HN 0.774 nan 8.270 nan 0.000 0.420 61 Y N 0.222 120.488 120.300 -0.057 0.000 2.145 61 Y HA -0.297 4.253 4.550 -0.000 0.000 0.286 61 Y C 2.151 177.994 175.900 -0.094 0.000 1.145 61 Y CA 2.239 60.285 58.100 -0.089 0.000 1.148 61 Y CB -0.543 37.832 38.460 -0.142 0.000 0.981 61 Y HN 0.285 nan 8.280 nan 0.000 0.507 62 H N 0.200 119.124 119.070 -0.243 0.000 2.353 62 H HA -0.127 4.429 4.556 -0.000 0.000 0.300 62 H C 2.304 177.515 175.328 -0.196 0.000 1.090 62 H CA 2.071 57.950 56.048 -0.282 0.000 1.327 62 H CB -0.256 29.441 29.762 -0.108 0.000 1.383 62 H HN 0.402 nan 8.280 nan 0.000 0.508 63 L N 0.273 121.475 121.223 -0.035 0.000 2.217 63 L HA -0.098 4.242 4.340 -0.000 0.000 0.211 63 L C 2.511 179.359 176.870 -0.037 0.000 1.107 63 L CA 0.848 55.640 54.840 -0.079 0.000 0.783 63 L CB -0.267 41.697 42.059 -0.158 0.000 0.919 63 L HN 0.275 nan 8.230 nan 0.000 0.442 64 E N 0.748 120.916 120.200 -0.054 0.000 2.072 64 E HA -0.247 4.103 4.350 -0.000 0.000 0.191 64 E C 2.201 178.742 176.600 -0.098 0.000 0.985 64 E CA 0.883 57.266 56.400 -0.029 0.000 0.801 64 E CB 0.069 29.745 29.700 -0.040 0.000 0.750 64 E HN 0.249 nan 8.360 nan 0.000 0.452 65 L N 0.303 121.389 121.223 -0.228 0.000 2.093 65 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 65 L C 2.115 178.874 176.870 -0.184 0.000 1.085 65 L CA 1.704 56.395 54.840 -0.248 0.000 0.755 65 L CB -0.819 41.004 42.059 -0.394 0.000 0.904 65 L HN 0.290 nan 8.230 nan 0.000 0.435 66 Y N -0.084 120.101 120.300 -0.192 0.000 2.128 66 Y HA -0.300 4.250 4.550 -0.000 0.000 0.284 66 Y C 2.380 178.172 175.900 -0.179 0.000 1.154 66 Y CA 2.484 60.513 58.100 -0.119 0.000 1.149 66 Y CB -0.460 38.001 38.460 0.001 0.000 0.976 66 Y HN 0.194 nan 8.280 nan 0.000 0.505 67 T N -0.533 114.088 114.554 0.112 0.000 2.746 67 T HA -0.199 4.151 4.350 -0.000 0.000 0.267 67 T C 2.006 176.661 174.700 -0.076 0.000 1.039 67 T CA 1.729 63.875 62.100 0.077 0.000 1.142 67 T CB -0.486 68.475 68.868 0.155 0.000 0.866 67 T HN 0.350 nan 8.240 nan 0.000 0.444 68 S N 1.387 117.010 115.700 -0.128 0.000 2.400 68 S HA -0.129 4.341 4.470 -0.000 0.000 0.232 68 S C 2.131 176.568 174.600 -0.271 0.000 1.025 68 S CA 1.089 59.194 58.200 -0.158 0.000 0.993 68 S CB -0.238 62.873 63.200 -0.147 0.000 0.808 68 S HN 0.598 nan 8.310 nan 0.000 0.478 69 Q N -1.274 118.214 119.800 -0.520 0.000 2.304 69 Q HA 0.186 4.526 4.340 -0.000 0.000 0.204 69 Q C -0.138 175.413 176.000 -0.748 0.000 0.936 69 Q CA 0.546 55.876 55.803 -0.789 0.000 0.878 69 Q CB 0.322 28.227 28.738 -1.388 0.000 0.983 69 Q HN 0.592 nan 8.270 nan 0.000 0.516 73 T N 3.218 117.897 114.554 0.208 0.000 2.871 73 T HA 0.378 4.728 4.350 -0.000 0.000 0.296 73 T C -1.816 172.989 174.700 0.175 0.000 0.998 73 T CA 0.196 62.423 62.100 0.211 0.000 1.162 73 T CB 0.828 69.830 68.868 0.222 0.000 0.947 73 T HN 0.479 nan 8.240 nan 0.000 0.536 74 P HA 0.259 nan 4.420 nan 0.000 0.281 74 P C -0.242 176.965 177.300 -0.155 0.000 1.249 74 P CA -0.675 62.262 63.100 -0.272 0.000 0.810 74 P CB 0.864 32.112 31.700 -0.753 0.000 1.008 75 S N 0.667 116.281 115.700 -0.143 0.000 2.614 75 S HA 0.115 4.585 4.470 -0.000 0.000 0.265 75 S C 1.294 175.842 174.600 -0.087 0.000 1.303 75 S CA -0.096 58.061 58.200 -0.072 0.000 1.000 75 S CB -0.237 62.932 63.200 -0.051 0.000 0.935 75 S HN 0.462 nan 8.310 nan 0.000 0.551 76 T N 0.720 115.269 114.554 -0.009 0.000 2.867 76 T HA -0.087 4.263 4.350 -0.000 0.000 0.268 76 T C 1.620 176.233 174.700 -0.145 0.000 1.057 76 T CA 1.571 63.687 62.100 0.026 0.000 1.136 76 T CB -0.467 68.508 68.868 0.179 0.000 0.874 76 T HN 0.822 nan 8.240 nan 0.000 0.466 77 E N 0.462 120.559 120.200 -0.171 0.000 2.077 77 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 77 E C 2.080 178.467 176.600 -0.356 0.000 0.989 77 E CA 1.259 57.408 56.400 -0.419 0.000 0.800 77 E CB -0.030 29.586 29.700 -0.140 0.000 0.746 77 E HN 0.349 nan 8.360 nan 0.000 0.452 78 T N 0.276 114.681 114.554 -0.248 0.000 2.821 78 T HA -0.093 4.257 4.350 -0.000 0.000 0.267 78 T C 1.747 176.295 174.700 -0.253 0.000 1.046 78 T CA 1.120 63.062 62.100 -0.263 0.000 1.139 78 T CB -0.186 68.468 68.868 -0.357 0.000 0.871 78 T HN 0.320 nan 8.240 nan 0.000 0.454 79 A N 1.375 124.068 122.820 -0.211 0.000 1.902 79 A HA 0.184 4.504 4.320 -0.000 0.000 0.217 79 A C 2.592 180.199 177.584 0.039 0.000 1.181 79 A CA 1.718 53.703 52.037 -0.086 0.000 0.623 79 A CB -1.002 18.010 19.000 0.020 0.000 0.818 79 A HN 0.495 nan 8.150 nan 0.000 0.443 80 A N -1.016 121.739 122.820 -0.109 0.000 2.067 80 A HA -0.034 4.286 4.320 -0.000 0.000 0.219 80 A C 2.373 179.905 177.584 -0.086 0.000 1.158 80 A CA 1.931 53.896 52.037 -0.120 0.000 0.661 80 A CB -0.652 18.002 19.000 -0.577 0.000 0.801 80 A HN 0.517 nan 8.150 nan 0.000 0.452 81 S N -0.865 114.743 115.700 -0.153 0.000 2.395 81 S HA -0.065 4.405 4.470 -0.000 0.000 0.225 81 S C 1.836 176.382 174.600 -0.091 0.000 1.027 81 S CA 1.309 59.433 58.200 -0.127 0.000 0.965 81 S CB -0.298 62.810 63.200 -0.153 0.000 0.812 81 S HN 0.285 nan 8.310 nan 0.000 0.482 82 V N 1.139 120.983 119.914 -0.116 0.000 2.379 82 V HA -0.048 4.072 4.120 -0.000 0.000 0.245 82 V C 2.000 178.017 176.094 -0.129 0.000 1.044 82 V CA 1.606 63.795 62.300 -0.185 0.000 1.036 82 V CB -0.833 30.824 31.823 -0.276 0.000 0.664 82 V HN 0.456 nan 8.190 nan 0.000 0.453 83 F N 0.662 120.569 119.950 -0.072 0.000 2.102 83 F HA -0.163 4.364 4.527 -0.000 0.000 0.298 83 F C 2.520 178.311 175.800 -0.014 0.000 1.105 83 F CA 2.050 60.035 58.000 -0.026 0.000 1.239 83 F CB -0.442 38.548 39.000 -0.017 0.000 0.991 83 F HN -0.007 nan 8.300 nan 0.000 0.474 84 K N 0.598 121.101 120.400 0.170 0.000 2.020 84 K HA -0.276 4.044 4.320 -0.000 0.000 0.212 84 K C 2.097 178.753 176.600 0.093 0.000 1.050 84 K CA 2.040 58.382 56.287 0.091 0.000 0.929 84 K CB -0.403 32.098 32.500 0.001 0.000 0.714 84 K HN 0.152 nan 8.250 nan 0.000 0.443 85 E N 0.856 121.079 120.200 0.040 0.000 2.049 85 E HA -0.165 4.185 4.350 -0.000 0.000 0.198 85 E C 2.142 178.787 176.600 0.074 0.000 1.007 85 E CA 1.580 58.008 56.400 0.047 0.000 0.809 85 E CB -0.280 29.400 29.700 -0.032 0.000 0.749 85 E HN 0.348 nan 8.360 nan 0.000 0.450 86 L N -0.656 120.592 121.223 0.041 0.000 2.046 86 L HA -0.228 4.112 4.340 -0.000 0.000 0.208 86 L C 2.585 179.504 176.870 0.082 0.000 1.077 86 L CA 1.176 56.044 54.840 0.047 0.000 0.747 86 L CB -0.378 41.694 42.059 0.022 0.000 0.896 86 L HN 0.318 nan 8.230 nan 0.000 0.432 87 C N -1.733 117.641 119.300 0.124 0.000 2.450 87 C HA -0.160 4.300 4.460 -0.000 0.000 0.279 87 C C 2.671 177.743 174.990 0.138 0.000 1.335 87 C CA 0.178 59.274 59.018 0.130 0.000 1.749 87 C CB -0.703 27.129 27.740 0.154 0.000 1.963 87 C HN 0.519 nan 8.230 nan 0.000 0.501 88 Y N 1.732 122.048 120.300 0.027 0.000 2.231 88 Y HA -0.055 4.495 4.550 -0.000 0.000 0.294 88 Y C 2.400 178.308 175.900 0.012 0.000 1.120 88 Y CA 1.606 59.716 58.100 0.016 0.000 1.141 88 Y CB -0.108 38.355 38.460 0.005 0.000 1.022 88 Y HN 0.106 nan 8.280 nan 0.000 0.523 89 E N 0.453 120.647 120.200 -0.010 0.000 2.268 89 E HA -0.103 4.247 4.350 -0.000 0.000 0.195 89 E C 0.476 177.016 176.600 -0.101 0.000 0.995 89 E CA 0.956 57.299 56.400 -0.095 0.000 0.836 89 E CB -0.137 29.578 29.700 0.024 0.000 0.763 89 E HN 0.460 nan 8.360 nan 0.000 0.491 90 N N -0.103 118.563 118.700 -0.056 0.000 2.291 90 N HA 0.009 4.749 4.740 -0.000 0.000 0.244 90 N C 0.688 176.175 175.510 -0.037 0.000 1.216 90 N CA 0.054 53.081 53.050 -0.038 0.000 0.879 90 N CB 0.617 39.102 38.487 -0.002 0.000 1.167 90 N HN 0.230 nan 8.380 nan 0.000 0.515 91 K N -0.190 120.167 120.400 -0.072 0.000 2.160 91 K HA -0.104 4.216 4.320 -0.000 0.000 0.206 91 K C 0.236 176.816 176.600 -0.033 0.000 1.047 91 K CA 0.959 57.218 56.287 -0.045 0.000 0.930 91 K CB 0.048 32.500 32.500 -0.080 0.000 0.720 91 K HN -0.084 nan 8.250 nan 0.000 0.450 95 L N 0.704 121.935 121.223 0.014 0.000 2.354 95 L HA 0.625 4.965 4.340 -0.000 0.000 0.264 95 L C -0.307 176.582 176.870 0.031 0.000 1.008 95 L CA -0.416 54.441 54.840 0.028 0.000 0.819 95 L CB 2.426 44.508 42.059 0.039 0.000 1.339 95 L HN -0.180 nan 8.230 nan 0.000 0.420 96 T N 1.858 116.434 114.554 0.037 0.000 3.141 96 T HA 0.642 4.992 4.350 -0.000 0.000 0.377 96 T C -0.651 174.077 174.700 0.047 0.000 1.258 96 T CA -0.434 61.689 62.100 0.038 0.000 1.263 96 T CB 0.993 69.880 68.868 0.032 0.000 1.066 96 T HN 0.613 nan 8.240 nan 0.000 0.546 97 A N 1.669 124.521 122.820 0.055 0.000 2.402 97 A HA 0.823 5.143 4.320 -0.000 0.000 0.291 97 A C 0.117 177.735 177.584 0.058 0.000 1.051 97 A CA -0.871 51.203 52.037 0.063 0.000 0.716 97 A CB 1.323 20.375 19.000 0.086 0.000 1.223 97 A HN 0.732 nan 8.150 nan 0.000 0.425 98 G N 1.958 110.785 108.800 0.045 0.000 2.522 98 G HA2 0.572 4.532 3.960 -0.000 0.000 0.318 98 G HA3 0.572 4.532 3.960 -0.000 0.000 0.318 98 G C -0.708 174.200 174.900 0.014 0.000 1.192 98 G CA -0.241 44.879 45.100 0.034 0.000 0.988 98 G HN 0.635 nan 8.290 nan 0.000 0.480 99 I N 2.475 123.037 120.570 -0.012 0.000 2.433 99 I HA 0.422 4.592 4.170 -0.000 0.000 0.292 99 I C -0.446 175.599 176.117 -0.121 0.000 1.001 99 I CA -0.844 60.401 61.300 -0.092 0.000 1.119 99 I CB 2.448 40.330 38.000 -0.197 0.000 1.289 99 I HN 0.225 nan 8.210 nan 0.000 0.438 100 I N 6.389 126.892 120.570 -0.111 0.000 2.362 100 I HA 0.338 4.508 4.170 -0.000 0.000 0.289 100 I C -0.516 175.538 176.117 -0.105 0.000 0.994 100 I CA -0.799 60.459 61.300 -0.070 0.000 1.158 100 I CB 1.775 39.767 38.000 -0.014 0.000 1.315 100 I HN 0.165 nan 8.210 nan 0.000 0.451 101 V N 5.736 125.602 119.914 -0.080 0.000 2.394 101 V HA 0.756 4.876 4.120 -0.000 0.000 0.282 101 V C 0.197 176.374 176.094 0.138 0.000 1.031 101 V CA -0.432 61.846 62.300 -0.038 0.000 0.881 101 V CB 1.321 33.101 31.823 -0.072 0.000 0.982 101 V HN 0.828 nan 8.190 nan 0.000 0.451 102 A N 3.594 126.519 122.820 0.176 0.000 2.398 102 A HA 0.961 5.281 4.320 -0.000 0.000 0.301 102 A C -0.105 177.632 177.584 0.255 0.000 1.041 102 A CA -0.050 52.111 52.037 0.207 0.000 0.711 102 A CB 1.865 20.969 19.000 0.174 0.000 1.240 102 A HN 1.179 nan 8.150 nan 0.000 0.420 103 G N -0.233 108.713 108.800 0.243 0.000 2.690 103 G HA2 0.546 4.506 3.960 -0.000 0.000 0.293 103 G HA3 0.546 4.506 3.960 -0.000 0.000 0.293 103 G C -1.939 173.100 174.900 0.232 0.000 1.399 103 G CA -0.484 44.772 45.100 0.259 0.000 0.890 103 G HN 0.986 nan 8.290 nan 0.000 0.485 104 Y N 1.044 121.423 120.300 0.132 0.000 2.335 104 Y HA 0.565 5.115 4.550 -0.000 0.000 0.338 104 Y C 0.090 176.041 175.900 0.085 0.000 0.977 104 Y CA -0.351 57.797 58.100 0.080 0.000 1.114 104 Y CB 2.172 40.662 38.460 0.051 0.000 1.182 104 Y HN 0.707 nan 8.280 nan 0.000 0.463 105 D N 1.274 121.204 120.400 -0.783 0.000 3.435 105 D HA 0.149 4.789 4.640 -0.000 0.000 0.209 105 D C 0.415 176.193 176.300 -0.871 0.000 1.157 105 D CA 0.623 54.293 54.000 -0.550 0.000 1.322 105 D CB 0.393 41.046 40.800 -0.246 0.000 0.924 105 D HN 0.665 nan 8.370 nan 0.000 0.180 106 N N 0.517 119.142 118.700 -0.125 0.000 2.743 106 N HA -0.359 4.381 4.740 -0.000 0.000 0.237 106 N C 0.447 175.875 175.510 -0.137 0.000 1.049 106 N CA 1.788 54.778 53.050 -0.100 0.000 1.006 106 N CB -0.556 37.893 38.487 -0.064 0.000 1.135 106 N HN 0.560 nan 8.380 nan 0.000 0.605 107 K N -1.336 118.901 120.400 -0.273 0.000 1.968 107 K HA -0.216 4.104 4.320 -0.000 0.000 0.393 107 K C 0.301 176.788 176.600 -0.188 0.000 1.775 107 K CA 1.581 57.719 56.287 -0.249 0.000 0.654 107 K CB -1.552 30.924 32.500 -0.040 0.000 1.066 107 K HN 0.267 nan 8.250 nan 0.000 0.701 108 G N 1.077 109.895 108.800 0.030 0.000 2.395 108 G HA2 0.494 4.454 3.960 -0.000 0.000 0.283 108 G HA3 0.494 4.454 3.960 -0.000 0.000 0.283 108 G C -1.049 173.878 174.900 0.045 0.000 1.178 108 G CA -0.194 44.960 45.100 0.090 0.000 0.837 108 G HN 0.434 nan 8.290 nan 0.000 0.518 109 E N -0.071 120.171 120.200 0.071 0.000 2.356 109 E HA 0.476 4.826 4.350 -0.000 0.000 0.275 109 E C -1.410 175.200 176.600 0.017 0.000 0.904 109 E CA -0.733 55.673 56.400 0.010 0.000 0.757 109 E CB 3.073 32.808 29.700 0.058 0.000 1.232 109 E HN 0.254 nan 8.360 nan 0.000 0.442 110 V N 2.806 122.629 119.914 -0.152 0.000 2.531 110 V HA 0.408 4.528 4.120 -0.000 0.000 0.301 110 V C -1.550 174.364 176.094 -0.300 0.000 1.034 110 V CA -0.735 61.509 62.300 -0.094 0.000 0.865 110 V CB 1.036 32.839 31.823 -0.034 0.000 0.995 110 V HN 0.569 nan 8.190 nan 0.000 0.424 111 Y N 1.715 122.013 120.300 -0.003 0.000 2.361 111 Y HA 0.601 5.151 4.550 -0.000 0.000 0.337 111 Y C 0.393 176.277 175.900 -0.027 0.000 0.965 111 Y CA -0.566 57.526 58.100 -0.013 0.000 1.091 111 Y CB 2.324 40.773 38.460 -0.018 0.000 1.182 111 Y HN 0.528 nan 8.280 nan 0.000 0.450 112 T N 4.846 119.475 114.554 0.125 0.000 2.824 112 T HA 0.688 5.038 4.350 -0.000 0.000 0.280 112 T C -0.782 173.995 174.700 0.129 0.000 0.995 112 T CA -0.479 61.669 62.100 0.081 0.000 1.009 112 T CB 0.178 69.066 68.868 0.034 0.000 0.955 112 T HN 0.530 nan 8.240 nan 0.000 0.452 113 I N 8.506 129.119 120.570 0.072 0.000 2.464 113 I HA 0.339 4.509 4.170 -0.000 0.000 0.277 113 I C -2.041 174.126 176.117 0.084 0.000 1.040 113 I CA -2.154 59.196 61.300 0.082 0.000 1.153 113 I CB 1.895 39.920 38.000 0.042 0.000 1.274 113 I HN 0.464 nan 8.210 nan 0.000 0.469 114 P HA 0.174 nan 4.420 nan 0.000 0.289 114 P C 1.010 178.363 177.300 0.088 0.000 1.299 114 P CA -0.527 62.627 63.100 0.090 0.000 0.766 114 P CB 1.417 33.171 31.700 0.090 0.000 1.226 115 L N 0.542 121.807 121.223 0.069 0.000 2.054 115 L HA -0.208 4.132 4.340 -0.000 0.000 0.220 115 L C 2.734 179.652 176.870 0.080 0.000 1.081 115 L CA 2.904 57.783 54.840 0.065 0.000 0.780 115 L CB -2.102 39.985 42.059 0.046 0.000 0.893 115 L HN 0.627 nan 8.230 nan 0.000 0.438 116 G N -2.638 106.220 108.800 0.096 0.000 2.471 116 G HA2 0.173 4.133 3.960 -0.000 0.000 0.219 116 G HA3 0.173 4.133 3.960 -0.000 0.000 0.219 116 G C 1.230 176.241 174.900 0.185 0.000 1.125 116 G CA 0.814 45.986 45.100 0.121 0.000 0.775 116 G HN 0.790 nan 8.290 nan 0.000 0.548 117 G N -0.809 108.093 108.800 0.170 0.000 2.168 117 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.197 117 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.197 117 G C 0.521 175.489 174.900 0.114 0.000 0.997 117 G CA 0.625 45.846 45.100 0.202 0.000 0.658 117 G HN 1.397 nan 8.290 nan 0.000 0.513 118 S N -0.687 115.058 115.700 0.075 0.000 2.603 118 S HA 0.758 5.228 4.470 -0.000 0.000 0.268 118 S C 0.205 174.705 174.600 -0.167 0.000 1.317 118 S CA -0.002 58.156 58.200 -0.071 0.000 1.012 118 S CB 2.431 65.639 63.200 0.013 0.000 0.926 118 S HN 1.273 nan 8.310 nan 0.000 0.539 119 V N 2.015 121.699 119.914 -0.382 0.000 2.680 119 V HA 0.553 4.673 4.120 -0.000 0.000 0.309 119 V C -0.673 175.074 176.094 -0.577 0.000 1.052 119 V CA -0.729 61.398 62.300 -0.288 0.000 0.908 119 V CB 1.377 33.130 31.823 -0.117 0.000 1.001 119 V HN 0.977 nan 8.190 nan 0.000 0.431 120 H N 2.541 121.656 119.070 0.075 0.000 3.018 120 H HA 0.387 4.943 4.556 -0.000 0.000 0.334 120 H C -0.803 174.522 175.328 -0.005 0.000 0.983 120 H CA -0.700 55.365 56.048 0.027 0.000 1.363 120 H CB 2.386 32.139 29.762 -0.015 0.000 1.668 120 H HN 0.656 nan 8.280 nan 0.000 0.513 121 K N 4.544 124.955 120.400 0.019 0.000 2.258 121 K HA 0.507 4.827 4.320 -0.000 0.000 0.284 121 K C -0.987 175.501 176.600 -0.188 0.000 1.051 121 K CA -0.308 55.818 56.287 -0.269 0.000 0.923 121 K CB 0.533 32.832 32.500 -0.335 0.000 1.046 121 K HN 0.466 nan 8.250 nan 0.000 0.474 122 L N 4.917 126.001 121.223 -0.232 0.000 2.409 122 L HA 0.388 4.728 4.340 -0.000 0.000 0.255 122 L C -1.986 174.789 176.870 -0.159 0.000 1.027 122 L CA -2.290 52.439 54.840 -0.185 0.000 0.834 122 L CB 2.142 44.059 42.059 -0.237 0.000 1.426 122 L HN 0.474 nan 8.230 nan 0.000 0.411 123 P HA -0.084 nan 4.420 nan 0.000 0.218 123 P C -1.185 176.121 177.300 0.009 0.000 1.149 123 P CA 1.295 64.409 63.100 0.023 0.000 0.817 123 P CB 0.119 31.896 31.700 0.128 0.000 0.785 124 Y N -3.672 116.424 120.300 -0.339 0.000 2.656 124 Y HA 0.745 5.295 4.550 -0.000 0.000 0.334 124 Y C -1.972 173.799 175.900 -0.215 0.000 1.179 124 Y CA -1.919 56.014 58.100 -0.279 0.000 1.050 124 Y CB 0.587 38.764 38.460 -0.471 0.000 1.308 124 Y HN -0.135 nan 8.280 nan 0.000 0.456 125 A N 2.625 125.298 122.820 -0.245 0.000 2.574 125 A HA 0.804 5.124 4.320 -0.000 0.000 0.297 125 A C -1.518 175.989 177.584 -0.129 0.000 1.062 125 A CA -0.549 51.297 52.037 -0.317 0.000 0.686 125 A CB 1.302 20.190 19.000 -0.186 0.000 1.285 125 A HN 1.333 nan 8.150 nan 0.000 0.403 126 I N -1.420 119.036 120.570 -0.190 0.000 2.785 126 I HA 0.997 5.167 4.170 -0.000 0.000 0.302 126 I C -0.240 175.816 176.117 -0.102 0.000 1.069 126 I CA -0.962 60.263 61.300 -0.125 0.000 1.045 126 I CB 2.154 40.038 38.000 -0.194 0.000 1.236 126 I HN 1.160 nan 8.210 nan 0.000 0.429 127 A N 2.898 125.694 122.820 -0.039 0.000 2.581 127 A HA 0.967 5.287 4.320 -0.000 0.000 0.290 127 A C -0.243 177.353 177.584 0.019 0.000 1.119 127 A CA -0.307 51.731 52.037 0.002 0.000 0.670 127 A CB 0.866 19.868 19.000 0.003 0.000 1.280 127 A HN 2.335 nan 8.150 nan 0.000 0.425 128 G N -0.911 107.907 108.800 0.030 0.000 2.662 128 G HA2 0.303 4.263 3.960 -0.000 0.000 0.686 128 G HA3 0.303 4.263 3.960 -0.000 0.000 0.686 128 G C 0.748 175.668 174.900 0.033 0.000 1.271 128 G CA 0.395 45.516 45.100 0.034 0.000 0.816 128 G HN 2.237 nan 8.290 nan 0.000 0.608 129 S N -0.440 115.281 115.700 0.035 0.000 2.383 129 S HA -0.024 4.446 4.470 -0.000 0.000 0.229 129 S C 2.601 177.212 174.600 0.018 0.000 1.030 129 S CA 2.187 60.399 58.200 0.020 0.000 1.002 129 S CB -0.594 62.640 63.200 0.057 0.000 0.829 129 S HN 2.228 nan 8.310 nan 0.000 0.467 130 G N 1.745 110.612 108.800 0.111 0.000 2.471 130 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.219 130 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.219 130 G C 1.658 176.656 174.900 0.163 0.000 1.125 130 G CA 1.058 46.296 45.100 0.231 0.000 0.775 130 G HN 0.779 nan 8.290 nan 0.000 0.548 131 S N 1.217 116.958 115.700 0.069 0.000 2.419 131 S HA -0.201 4.269 4.470 -0.000 0.000 0.233 131 S C 2.437 177.128 174.600 0.151 0.000 1.016 131 S CA 2.103 60.341 58.200 0.064 0.000 0.974 131 S CB -1.081 62.134 63.200 0.026 0.000 0.786 131 S HN 0.526 nan 8.310 nan 0.000 0.492 132 T N -0.441 114.114 114.554 0.002 0.000 2.737 132 T HA -0.095 4.255 4.350 -0.000 0.000 0.269 132 T C 1.313 175.964 174.700 -0.082 0.000 1.040 132 T CA 1.210 63.250 62.100 -0.100 0.000 1.142 132 T CB -0.973 67.577 68.868 -0.531 0.000 0.861 132 T HN 0.414 nan 8.240 nan 0.000 0.456 133 F N 1.880 121.933 119.950 0.171 0.000 2.661 133 F HA 0.349 4.876 4.527 -0.000 0.000 0.298 133 F C 1.897 177.783 175.800 0.145 0.000 1.137 133 F CA -0.505 57.561 58.000 0.110 0.000 1.454 133 F CB -0.491 38.583 39.000 0.122 0.000 1.103 133 F HN 0.370 nan 8.300 nan 0.000 0.577 134 I N -5.148 115.607 120.570 0.308 0.000 3.936 134 I HA 0.172 4.342 4.170 -0.000 0.000 0.330 134 I C 1.172 177.423 176.117 0.222 0.000 1.509 134 I CA -0.182 61.272 61.300 0.256 0.000 1.126 134 I CB -0.753 37.351 38.000 0.173 0.000 1.115 134 I HN -0.092 nan 8.210 nan 0.000 0.424 135 Y N 2.639 123.021 120.300 0.136 0.000 2.145 135 Y HA -0.072 4.478 4.550 -0.000 0.000 0.286 135 Y C 2.707 178.699 175.900 0.152 0.000 1.145 135 Y CA 2.392 60.564 58.100 0.120 0.000 1.148 135 Y CB -0.348 38.140 38.460 0.047 0.000 0.981 135 Y HN 0.327 nan 8.280 nan 0.000 0.507 136 G N -1.342 107.637 108.800 0.299 0.000 2.433 136 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.216 136 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.216 136 G C 1.513 176.544 174.900 0.219 0.000 1.186 136 G CA 1.040 46.272 45.100 0.220 0.000 0.779 136 G HN 0.462 nan 8.290 nan 0.000 0.543 137 Y N 1.004 121.392 120.300 0.147 0.000 2.097 137 Y HA -0.254 4.296 4.550 -0.000 0.000 0.282 137 Y C 2.960 178.972 175.900 0.186 0.000 1.152 137 Y CA 1.757 59.943 58.100 0.144 0.000 1.136 137 Y CB -0.671 37.868 38.460 0.130 0.000 0.975 137 Y HN 0.253 nan 8.280 nan 0.000 0.498 138 C N 0.094 119.550 119.300 0.260 0.000 2.425 138 C HA -0.172 4.288 4.460 -0.000 0.000 0.277 138 C C 2.469 177.611 174.990 0.253 0.000 1.280 138 C CA 1.520 60.710 59.018 0.286 0.000 1.744 138 C CB -1.259 26.662 27.740 0.302 0.000 1.989 138 C HN 0.692 nan 8.230 nan 0.000 0.491 139 D N 0.366 120.901 120.400 0.225 0.000 2.178 139 D HA -0.105 4.535 4.640 -0.000 0.000 0.202 139 D C 2.251 178.616 176.300 0.109 0.000 0.974 139 D CA 1.125 55.251 54.000 0.211 0.000 0.841 139 D CB 0.029 40.943 40.800 0.189 0.000 0.953 139 D HN 0.288 nan 8.370 nan 0.000 0.478 140 K N -0.103 120.315 120.400 0.030 0.000 2.137 140 K HA 0.055 4.375 4.320 -0.000 0.000 0.202 140 K C 1.382 177.912 176.600 -0.117 0.000 1.052 140 K CA 0.691 56.954 56.287 -0.040 0.000 0.961 140 K CB -0.271 32.195 32.500 -0.056 0.000 0.741 140 K HN 0.183 nan 8.250 nan 0.000 0.452 141 N N -0.221 118.364 118.700 -0.192 0.000 2.353 141 N HA 0.015 4.755 4.740 -0.000 0.000 0.185 141 N C -0.078 175.210 175.510 -0.371 0.000 1.098 141 N CA -0.173 52.733 53.050 -0.240 0.000 0.872 141 N CB 0.092 38.380 38.487 -0.331 0.000 0.970 141 N HN -0.000 nan 8.380 nan 0.000 0.467 142 F N 1.772 121.399 119.950 -0.537 0.000 2.399 142 F HA 0.396 4.923 4.527 -0.000 0.000 0.342 142 F C 0.075 175.566 175.800 -0.514 0.000 1.106 142 F CA -0.554 56.890 58.000 -0.927 0.000 1.196 142 F CB 0.542 38.963 39.000 -0.966 0.000 1.163 142 F HN -0.220 nan 8.300 nan 0.000 0.547 143 R N 3.923 123.408 120.500 -1.691 0.000 2.651 143 R HA 0.262 4.602 4.340 -0.000 0.000 0.278 143 R C -1.106 174.329 176.300 -1.442 0.000 1.010 143 R CA -1.033 54.375 56.100 -1.153 0.000 0.896 143 R CB 2.081 32.006 30.300 -0.625 0.000 1.211 143 R HN 0.665 nan 8.270 nan 0.000 0.456 144 E N 0.852 120.589 120.200 -0.772 0.000 2.374 144 E HA 0.099 4.449 4.350 -0.000 0.000 0.260 144 E C -0.334 176.133 176.600 -0.222 0.000 1.101 144 E CA -0.055 56.123 56.400 -0.370 0.000 0.907 144 E CB 0.488 30.146 29.700 -0.071 0.000 1.014 144 E HN 0.578 nan 8.360 nan 0.000 0.427 145 N N 0.671 119.328 118.700 -0.072 0.000 2.741 145 N HA -0.222 4.518 4.740 -0.000 0.000 0.250 145 N C -0.546 174.959 175.510 -0.009 0.000 1.115 145 N CA -0.024 53.016 53.050 -0.018 0.000 0.724 145 N CB -0.975 37.491 38.487 -0.035 0.000 1.090 145 N HN 0.400 nan 8.380 nan 0.000 0.558 146 M N 0.447 120.026 119.600 -0.036 0.000 2.167 146 M HA 0.091 4.571 4.480 -0.000 0.000 0.300 146 M C 1.259 177.624 176.300 0.109 0.000 1.171 146 M CA 0.233 55.503 55.300 -0.049 0.000 1.171 146 M CB 0.405 32.906 32.600 -0.164 0.000 1.396 146 M HN 0.255 nan 8.290 nan 0.000 0.466 147 S N 0.082 115.798 115.700 0.028 0.000 2.669 147 S HA 0.220 4.690 4.470 -0.000 0.000 0.270 147 S C 0.770 175.301 174.600 -0.115 0.000 1.225 147 S CA -0.797 57.447 58.200 0.073 0.000 0.991 147 S CB 1.271 64.478 63.200 0.011 0.000 0.987 147 S HN 0.805 nan 8.310 nan 0.000 0.552 148 K N 0.908 121.244 120.400 -0.108 0.000 2.032 148 K HA -0.219 4.101 4.320 -0.000 0.000 0.209 148 K C 1.799 178.208 176.600 -0.319 0.000 1.048 148 K CA 2.114 58.132 56.287 -0.449 0.000 0.927 148 K CB -0.466 31.972 32.500 -0.104 0.000 0.712 148 K HN 0.822 nan 8.250 nan 0.000 0.441 149 E N 0.490 120.601 120.200 -0.149 0.000 2.077 149 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 149 E C 2.003 178.547 176.600 -0.094 0.000 0.989 149 E CA 1.532 57.873 56.400 -0.099 0.000 0.800 149 E CB -0.049 29.619 29.700 -0.054 0.000 0.746 149 E HN 0.450 nan 8.360 nan 0.000 0.452 150 E N 0.412 120.548 120.200 -0.107 0.000 2.072 150 E HA -0.133 4.217 4.350 -0.000 0.000 0.191 150 E C 2.153 178.710 176.600 -0.073 0.000 0.985 150 E CA 1.515 57.862 56.400 -0.088 0.000 0.801 150 E CB -0.102 29.532 29.700 -0.110 0.000 0.750 150 E HN 0.193 nan 8.360 nan 0.000 0.452 151 T N 0.950 115.403 114.554 -0.169 0.000 2.746 151 T HA -0.116 4.234 4.350 -0.000 0.000 0.267 151 T C 2.115 176.797 174.700 -0.030 0.000 1.039 151 T CA 0.919 62.947 62.100 -0.119 0.000 1.142 151 T CB -0.197 68.420 68.868 -0.418 0.000 0.866 151 T HN -0.030 nan 8.240 nan 0.000 0.444 152 V N 1.998 121.840 119.914 -0.120 0.000 2.490 152 V HA -0.169 3.951 4.120 -0.000 0.000 0.250 152 V C 2.287 178.402 176.094 0.035 0.000 1.061 152 V CA 1.686 63.953 62.300 -0.055 0.000 1.064 152 V CB -0.519 31.256 31.823 -0.080 0.000 0.670 152 V HN 0.422 nan 8.190 nan 0.000 0.461 153 D N -0.784 119.658 120.400 0.069 0.000 2.123 153 D HA -0.122 4.518 4.640 -0.000 0.000 0.200 153 D C 1.846 178.312 176.300 0.277 0.000 0.976 153 D CA 0.962 55.065 54.000 0.171 0.000 0.831 153 D CB -0.243 40.617 40.800 0.100 0.000 0.974 153 D HN 0.429 nan 8.370 nan 0.000 0.469 154 F N 1.705 121.684 119.950 0.048 0.000 2.069 154 F HA -0.141 4.386 4.527 -0.000 0.000 0.298 154 F C 2.131 178.019 175.800 0.147 0.000 1.113 154 F CA 1.215 59.265 58.000 0.084 0.000 1.214 154 F CB -0.505 38.502 39.000 0.011 0.000 0.978 154 F HN -0.131 nan 8.300 nan 0.000 0.474 155 I N 0.219 120.799 120.570 0.015 0.000 2.226 155 I HA -0.302 3.868 4.170 -0.000 0.000 0.245 155 I C 2.508 178.584 176.117 -0.070 0.000 1.100 155 I CA 1.694 62.926 61.300 -0.114 0.000 1.374 155 I CB -0.580 37.414 38.000 -0.011 0.000 1.057 155 I HN 0.156 nan 8.210 nan 0.000 0.413 156 K N 0.345 120.749 120.400 0.007 0.000 2.097 156 K HA -0.212 4.108 4.320 -0.000 0.000 0.205 156 K C 2.098 178.642 176.600 -0.093 0.000 1.050 156 K CA 1.597 57.862 56.287 -0.035 0.000 0.938 156 K CB -0.049 32.438 32.500 -0.020 0.000 0.718 156 K HN 0.316 nan 8.250 nan 0.000 0.442 157 H N -0.544 118.487 119.070 -0.065 0.000 2.363 157 H HA 0.056 4.612 4.556 -0.000 0.000 0.301 157 H C 2.178 177.358 175.328 -0.247 0.000 1.074 157 H CA 1.680 57.665 56.048 -0.105 0.000 1.354 157 H CB 0.051 29.832 29.762 0.033 0.000 1.397 157 H HN 0.127 nan 8.280 nan 0.000 0.516 158 S N 0.205 115.841 115.700 -0.106 0.000 2.343 158 S HA -0.118 4.352 4.470 -0.000 0.000 0.219 158 S C 2.212 176.727 174.600 -0.142 0.000 1.033 158 S CA 1.099 59.186 58.200 -0.188 0.000 1.014 158 S CB -0.344 62.687 63.200 -0.282 0.000 0.915 158 S HN 0.266 nan 8.310 nan 0.000 0.435 159 L N 1.852 123.003 121.223 -0.119 0.000 2.131 159 L HA -0.108 4.232 4.340 -0.000 0.000 0.210 159 L C 2.738 179.555 176.870 -0.089 0.000 1.092 159 L CA 1.362 56.156 54.840 -0.077 0.000 0.759 159 L CB -0.851 41.168 42.059 -0.066 0.000 0.903 159 L HN 0.454 nan 8.230 nan 0.000 0.435 160 S N -1.155 114.463 115.700 -0.137 0.000 2.402 160 S HA -0.193 4.277 4.470 -0.000 0.000 0.229 160 S C 1.937 176.437 174.600 -0.167 0.000 1.021 160 S CA 0.674 58.776 58.200 -0.164 0.000 0.974 160 S CB -0.176 62.892 63.200 -0.220 0.000 0.800 160 S HN 0.390 nan 8.310 nan 0.000 0.484 161 Q N 1.309 121.020 119.800 -0.150 0.000 2.049 161 Q HA 0.179 4.519 4.340 -0.000 0.000 0.198 161 Q C 2.684 178.720 176.000 0.061 0.000 0.971 161 Q CA 1.536 57.294 55.803 -0.075 0.000 0.833 161 Q CB -0.984 27.707 28.738 -0.078 0.000 0.896 161 Q HN 0.697 nan 8.270 nan 0.000 0.434 162 A N 1.175 124.048 122.820 0.089 0.000 1.883 162 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 162 A C 2.148 179.800 177.584 0.113 0.000 1.186 162 A CA 1.377 53.532 52.037 0.196 0.000 0.624 162 A CB -0.815 18.268 19.000 0.137 0.000 0.822 162 A HN 0.346 nan 8.150 nan 0.000 0.444 163 I N -0.685 119.884 120.570 -0.001 0.000 2.361 163 I HA -0.260 3.910 4.170 -0.000 0.000 0.251 163 I C 2.535 178.570 176.117 -0.137 0.000 1.133 163 I CA 1.822 63.092 61.300 -0.051 0.000 1.413 163 I CB -0.275 37.676 38.000 -0.081 0.000 1.073 163 I HN 0.428 nan 8.210 nan 0.000 0.424 164 K N 0.614 120.861 120.400 -0.254 0.000 2.057 164 K HA -0.183 4.137 4.320 -0.000 0.000 0.206 164 K C 1.898 178.117 176.600 -0.635 0.000 1.050 164 K CA 1.707 57.680 56.287 -0.523 0.000 0.935 164 K CB -0.128 31.903 32.500 -0.782 0.000 0.715 164 K HN 0.287 nan 8.250 nan 0.000 0.439 165 W N 0.658 121.801 121.300 -0.262 0.000 2.704 165 W HA 0.099 4.759 4.660 -0.000 0.000 0.266 165 W C 0.233 176.457 176.519 -0.491 0.000 1.266 165 W CA -0.691 56.351 57.345 -0.506 0.000 1.377 165 W CB 0.216 29.121 29.460 -0.925 0.000 1.082 165 W HN 0.023 nan 8.180 nan 0.000 0.608 166 D N -0.301 120.097 120.400 -0.003 0.000 2.313 166 D HA 0.206 4.846 4.640 -0.000 0.000 0.239 166 D C 1.385 177.739 176.300 0.091 0.000 1.142 166 D CA 0.062 54.177 54.000 0.192 0.000 0.847 166 D CB 1.464 42.503 40.800 0.398 0.000 1.082 166 D HN 0.055 nan 8.370 nan 0.000 0.480 167 G N 2.023 110.874 108.800 0.085 0.000 2.598 167 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.215 167 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.215 167 G C 1.144 176.071 174.900 0.045 0.000 1.131 167 G CA 0.088 45.214 45.100 0.042 0.000 0.785 167 G HN 0.477 nan 8.290 nan 0.000 0.539 168 S N -0.012 115.734 115.700 0.077 0.000 2.593 168 S HA 0.274 4.744 4.470 -0.000 0.000 0.217 168 S C 0.682 175.310 174.600 0.047 0.000 0.966 168 S CA -0.198 58.038 58.200 0.060 0.000 0.914 168 S CB 0.307 63.554 63.200 0.077 0.000 0.776 168 S HN 0.196 nan 8.310 nan 0.000 0.523 169 S N 0.333 116.061 115.700 0.047 0.000 2.536 169 S HA 0.863 5.333 4.470 -0.000 0.000 0.298 169 S C 0.222 174.818 174.600 -0.006 0.000 1.083 169 S CA -0.546 57.671 58.200 0.029 0.000 0.995 169 S CB 2.031 65.265 63.200 0.056 0.000 1.058 169 S HN 0.514 nan 8.310 nan 0.000 0.488 170 G N -0.124 108.665 108.800 -0.020 0.000 2.317 170 G HA2 0.585 4.545 3.960 -0.000 0.000 0.293 170 G HA3 0.585 4.545 3.960 -0.000 0.000 0.293 170 G C -0.051 174.825 174.900 -0.041 0.000 1.287 170 G CA 0.414 45.489 45.100 -0.041 0.000 0.850 170 G HN 1.585 nan 8.290 nan 0.000 0.515 171 G N -1.830 106.940 108.800 -0.049 0.000 2.520 171 G HA2 0.287 4.247 3.960 -0.000 0.000 0.248 171 G HA3 0.287 4.247 3.960 -0.000 0.000 0.248 171 G C 0.638 175.512 174.900 -0.043 0.000 1.161 171 G CA 1.369 46.443 45.100 -0.044 0.000 0.946 171 G HN 2.344 nan 8.290 nan 0.000 0.565 172 V N -0.940 118.953 119.914 -0.034 0.000 2.975 172 V HA 0.836 4.956 4.120 -0.000 0.000 0.318 172 V C 0.730 176.805 176.094 -0.031 0.000 1.077 172 V CA -1.142 61.137 62.300 -0.034 0.000 1.000 172 V CB 1.703 33.511 31.823 -0.025 0.000 1.066 172 V HN 0.906 nan 8.190 nan 0.000 0.452 173 I N 2.402 122.950 120.570 -0.036 0.000 2.336 173 I HA 0.531 4.701 4.170 -0.000 0.000 0.292 173 I C 0.330 176.432 176.117 -0.024 0.000 0.991 173 I CA -0.402 60.878 61.300 -0.033 0.000 1.227 173 I CB 1.260 39.231 38.000 -0.048 0.000 1.366 173 I HN 0.656 nan 8.210 nan 0.000 0.466 174 R N 6.845 127.338 120.500 -0.012 0.000 2.604 174 R HA 0.784 5.124 4.340 -0.000 0.000 0.287 174 R C -0.884 175.408 176.300 -0.014 0.000 0.970 174 R CA -0.750 55.346 56.100 -0.007 0.000 0.946 174 R CB 2.303 32.612 30.300 0.015 0.000 1.127 174 R HN 0.538 nan 8.270 nan 0.000 0.473 175 M N 1.377 120.958 119.600 -0.032 0.000 2.550 175 M HA 0.464 4.944 4.480 -0.000 0.000 0.292 175 M C -1.305 174.933 176.300 -0.102 0.000 1.221 175 M CA -1.095 54.175 55.300 -0.051 0.000 0.873 175 M CB 2.892 35.462 32.600 -0.050 0.000 1.727 175 M HN 0.219 nan 8.290 nan 0.000 0.459 176 V N 2.373 122.198 119.914 -0.149 0.000 2.525 176 V HA 0.459 4.579 4.120 -0.000 0.000 0.299 176 V C -0.839 175.119 176.094 -0.227 0.000 1.034 176 V CA -0.767 61.351 62.300 -0.303 0.000 0.863 176 V CB 2.263 33.722 31.823 -0.606 0.000 0.999 176 V HN 0.633 nan 8.190 nan 0.000 0.423 177 V N 6.304 126.104 119.914 -0.191 0.000 2.394 177 V HA 0.503 4.623 4.120 -0.000 0.000 0.282 177 V C -0.554 175.479 176.094 -0.102 0.000 1.031 177 V CA -0.592 61.663 62.300 -0.075 0.000 0.881 177 V CB 1.446 33.250 31.823 -0.031 0.000 0.982 177 V HN 0.533 nan 8.190 nan 0.000 0.451 178 L N 5.910 127.116 121.223 -0.027 0.000 2.316 178 L HA 0.768 5.108 4.340 -0.000 0.000 0.280 178 L C 0.318 177.093 176.870 -0.157 0.000 1.006 178 L CA 0.371 55.182 54.840 -0.048 0.000 0.836 178 L CB 1.563 43.654 42.059 0.054 0.000 1.221 178 L HN 1.002 nan 8.230 nan 0.000 0.418 179 T N -1.110 113.201 114.554 -0.405 0.000 2.754 179 T HA 0.661 5.011 4.350 -0.000 0.000 0.296 179 T C 0.921 174.982 174.700 -1.065 0.000 1.205 179 T CA -0.113 61.438 62.100 -0.914 0.000 1.009 179 T CB 1.261 69.879 68.868 -0.415 0.000 1.368 179 T HN 0.283 nan 8.240 nan 0.000 0.509 180 A N 0.336 122.527 122.820 -1.048 0.000 1.972 180 A HA 0.456 4.776 4.320 -0.000 0.000 0.219 180 A C 1.636 179.129 177.584 -0.152 0.000 1.169 180 A CA 1.344 53.181 52.037 -0.333 0.000 0.635 180 A CB -1.475 17.502 19.000 -0.039 0.000 0.810 180 A HN 1.397 nan 8.150 nan 0.000 0.446 184 V N 1.014 120.914 119.914 -0.024 0.000 2.444 184 V HA 0.669 4.789 4.120 -0.000 0.000 0.294 184 V C -0.494 175.555 176.094 -0.076 0.000 1.022 184 V CA -0.514 61.748 62.300 -0.063 0.000 0.850 184 V CB 1.459 33.285 31.823 0.006 0.000 0.992 184 V HN 0.761 nan 8.190 nan 0.000 0.426 185 E N 4.224 124.352 120.200 -0.120 0.000 2.210 185 E HA 0.504 4.854 4.350 -0.000 0.000 0.266 185 E C -0.922 175.600 176.600 -0.130 0.000 0.883 185 E CA -0.940 55.405 56.400 -0.093 0.000 0.761 185 E CB 1.487 31.148 29.700 -0.065 0.000 1.156 185 E HN 0.474 nan 8.360 nan 0.000 0.412 186 R N 4.208 124.655 120.500 -0.089 0.000 2.265 186 R HA 0.485 4.825 4.340 -0.000 0.000 0.319 186 R C -0.423 175.844 176.300 -0.054 0.000 1.006 186 R CA -0.353 55.699 56.100 -0.081 0.000 0.880 186 R CB 0.709 30.990 30.300 -0.033 0.000 1.077 186 R HN 0.558 nan 8.270 nan 0.000 0.454 187 L N 0.000 121.189 121.223 -0.057 0.000 2.949 187 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 187 L CA 0.000 54.815 54.840 -0.042 0.000 0.813 187 L CB 0.000 42.029 42.059 -0.049 0.000 0.961 187 L HN 0.000 nan 8.230 nan 0.000 0.502