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 1g65_1_2 DATA FIRST_RESID 1 DATA SEQUENCE TSIMAVTFKD GVILGADSRT TTGAYIANRV TDKLTRVHDK IWCCRSGSAA DATA SEQUENCE DTQAIADIVQ YHLELYTSQY XGTPSTETAA SVFKELCYEN KDXNLTAGII DATA SEQUENCE VAGYKNKGEV 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 0.000 174.709 174.700 0.015 0.000 1.109 1 T CA 0.000 62.110 62.100 0.017 0.000 1.349 1 T CB 0.000 68.876 68.868 0.014 0.000 0.612 2 S N 3.121 118.830 115.700 0.015 0.000 2.745 2 S HA 0.730 5.200 4.470 -0.000 0.000 0.283 2 S C -0.322 174.281 174.600 0.004 0.000 1.170 2 S CA -0.749 57.458 58.200 0.011 0.000 1.119 2 S CB 0.090 63.304 63.200 0.024 0.000 1.035 2 S HN 0.683 nan 8.310 nan 0.000 0.483 3 I N 0.956 121.523 120.570 -0.005 0.000 2.865 3 I HA 0.835 5.005 4.170 -0.000 0.000 0.302 3 I C -0.864 175.246 176.117 -0.011 0.000 1.140 3 I CA -1.297 60.003 61.300 -0.001 0.000 1.021 3 I CB 2.225 40.228 38.000 0.005 0.000 1.233 3 I HN 0.639 nan 8.210 nan 0.000 0.427 4 M N 3.242 122.847 119.600 0.008 0.000 2.603 4 M HA 0.926 5.406 4.480 -0.000 0.000 0.275 4 M C -1.940 174.398 176.300 0.063 0.000 1.226 4 M CA -0.684 54.630 55.300 0.023 0.000 0.870 4 M CB 2.381 35.006 32.600 0.042 0.000 1.716 4 M HN 0.814 nan 8.290 nan 0.000 0.482 5 A N 1.523 124.398 122.820 0.092 0.000 2.408 5 A HA 0.795 5.115 4.320 -0.000 0.000 0.295 5 A C -1.427 176.275 177.584 0.197 0.000 1.040 5 A CA -0.724 51.386 52.037 0.121 0.000 0.707 5 A CB 1.826 20.881 19.000 0.091 0.000 1.235 5 A HN 0.801 nan 8.150 nan 0.000 0.418 6 V N 2.245 122.301 119.914 0.237 0.000 2.443 6 V HA 0.598 4.718 4.120 -0.000 0.000 0.293 6 V C 0.556 176.852 176.094 0.336 0.000 1.021 6 V CA -0.262 62.222 62.300 0.307 0.000 0.848 6 V CB 1.355 33.387 31.823 0.349 0.000 0.998 6 V HN 1.088 nan 8.190 nan 0.000 0.424 7 T N 2.300 117.054 114.554 0.335 0.000 2.882 7 T HA 0.803 5.153 4.350 -0.000 0.000 0.287 7 T C -0.466 174.513 174.700 0.464 0.000 1.014 7 T CA -0.205 62.102 62.100 0.345 0.000 1.049 7 T CB 1.302 70.297 68.868 0.211 0.000 1.001 7 T HN 0.837 nan 8.240 nan 0.000 0.525 8 F N -1.541 118.458 119.950 0.082 0.000 3.016 8 F HA 0.604 5.131 4.527 0.000 0.000 0.324 8 F C 1.171 176.985 175.800 0.024 0.000 1.196 8 F CA -1.560 56.455 58.000 0.026 0.000 0.929 8 F CB 1.066 40.060 39.000 -0.010 0.000 1.440 8 F HN 0.534 nan 8.300 nan 0.000 0.505 9 K N -0.170 120.237 120.400 0.012 0.000 2.044 9 K HA -0.157 4.163 4.320 -0.000 0.000 0.210 9 K C 0.813 177.201 176.600 -0.354 0.000 1.049 9 K CA 2.578 58.795 56.287 -0.116 0.000 0.927 9 K CB -0.435 32.075 32.500 0.017 0.000 0.713 9 K HN 0.625 nan 8.250 nan 0.000 0.443 10 D N -1.412 118.538 120.400 -0.751 0.000 2.347 10 D HA 0.056 4.696 4.640 -0.000 0.000 0.213 10 D C 0.914 176.686 176.300 -0.881 0.000 0.985 10 D CA 0.895 54.478 54.000 -0.694 0.000 0.879 10 D CB 0.919 41.511 40.800 -0.346 0.000 0.919 10 D HN 0.474 nan 8.370 nan 0.000 0.526 11 G N -1.179 106.899 108.800 -1.203 0.000 2.198 11 G HA2 0.198 4.158 3.960 -0.000 0.000 0.057 11 G HA3 0.198 4.158 3.960 -0.000 0.000 0.057 11 G C -1.338 173.414 174.900 -0.247 0.000 0.803 11 G CA 0.088 44.915 45.100 -0.456 0.000 1.140 11 G HN 0.310 nan 8.290 nan 0.000 0.405 12 V N 0.546 120.532 119.914 0.120 0.000 3.177 12 V HA 0.698 4.818 4.120 -0.000 0.000 0.287 12 V C -1.640 174.666 176.094 0.354 0.000 1.465 12 V CA -0.779 61.748 62.300 0.378 0.000 1.020 12 V CB 1.853 33.814 31.823 0.230 0.000 1.152 12 V HN 0.808 nan 8.190 nan 0.000 0.448 13 I N 5.191 125.921 120.570 0.267 0.000 2.608 13 I HA 0.533 4.703 4.170 -0.000 0.000 0.295 13 I C -1.251 174.910 176.117 0.074 0.000 1.049 13 I CA -0.879 60.482 61.300 0.102 0.000 1.063 13 I CB 2.025 40.030 38.000 0.010 0.000 1.248 13 I HN 0.397 nan 8.210 nan 0.000 0.424 14 L N 4.083 125.313 121.223 0.010 0.000 2.317 14 L HA 0.819 5.159 4.340 -0.000 0.000 0.281 14 L C 0.280 177.154 176.870 0.006 0.000 1.024 14 L CA 0.054 54.909 54.840 0.024 0.000 0.810 14 L CB 1.824 43.891 42.059 0.014 0.000 1.240 14 L HN 0.712 nan 8.230 nan 0.000 0.427 15 G N 1.176 109.991 108.800 0.026 0.000 2.659 15 G HA2 0.892 4.852 3.960 -0.000 0.000 0.296 15 G HA3 0.892 4.852 3.960 -0.000 0.000 0.296 15 G C -1.914 172.997 174.900 0.018 0.000 1.369 15 G CA -0.157 44.950 45.100 0.011 0.000 0.937 15 G HN 0.843 nan 8.290 nan 0.000 0.485 16 A N 0.784 123.612 122.820 0.013 0.000 2.601 16 A HA 0.729 5.049 4.320 -0.000 0.000 0.291 16 A C -0.499 177.091 177.584 0.009 0.000 1.075 16 A CA -0.378 51.668 52.037 0.016 0.000 0.671 16 A CB 1.192 20.211 19.000 0.032 0.000 1.277 16 A HN 0.913 nan 8.150 nan 0.000 0.417 17 D N -0.299 120.106 120.400 0.008 0.000 2.403 17 D HA 0.399 5.039 4.640 -0.000 0.000 0.278 17 D C 0.549 176.853 176.300 0.007 0.000 1.230 17 D CA 0.474 54.475 54.000 0.002 0.000 1.062 17 D CB 0.850 41.652 40.800 0.002 0.000 1.119 17 D HN 1.014 nan 8.370 nan 0.000 0.557 18 S N -1.908 113.792 115.700 0.001 0.000 2.941 18 S HA 0.184 4.654 4.470 -0.000 0.000 0.248 18 S C -0.041 174.554 174.600 -0.009 0.000 0.962 18 S CA -0.869 57.332 58.200 0.001 0.000 1.092 18 S CB -0.011 63.189 63.200 0.001 0.000 1.113 18 S HN 0.549 nan 8.310 nan 0.000 0.512 19 R N 1.787 122.281 120.500 -0.010 0.000 2.445 19 R HA 0.607 4.947 4.340 -0.000 0.000 0.308 19 R C -1.010 175.278 176.300 -0.020 0.000 0.961 19 R CA -0.054 56.032 56.100 -0.023 0.000 0.862 19 R CB 1.252 31.538 30.300 -0.022 0.000 1.144 19 R HN 0.405 nan 8.270 nan 0.000 0.447 20 T N 0.640 115.172 114.554 -0.037 0.000 2.824 20 T HA 0.511 4.861 4.350 -0.000 0.000 0.282 20 T C -0.310 174.360 174.700 -0.051 0.000 0.993 20 T CA -0.770 61.313 62.100 -0.028 0.000 0.967 20 T CB 1.748 70.603 68.868 -0.021 0.000 0.960 20 T HN 0.624 nan 8.240 nan 0.000 0.441 21 T N -1.176 113.365 114.554 -0.023 0.000 2.900 21 T HA 0.683 5.033 4.350 -0.000 0.000 0.295 21 T C -0.431 174.285 174.700 0.027 0.000 1.044 21 T CA -0.954 61.136 62.100 -0.017 0.000 0.995 21 T CB 1.651 70.519 68.868 -0.001 0.000 1.072 21 T HN 0.715 nan 8.240 nan 0.000 0.473 22 T N 0.632 115.227 114.554 0.067 0.000 2.947 22 T HA 0.653 5.003 4.350 -0.000 0.000 0.337 22 T C 1.241 176.001 174.700 0.099 0.000 1.139 22 T CA -0.113 62.040 62.100 0.090 0.000 0.992 22 T CB 0.299 69.245 68.868 0.129 0.000 1.043 22 T HN 1.672 nan 8.240 nan 0.000 0.498 23 G N 3.235 112.077 108.800 0.069 0.000 2.687 23 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.303 23 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.303 23 G C 0.855 175.799 174.900 0.074 0.000 1.209 23 G CA 0.155 45.295 45.100 0.067 0.000 0.968 23 G HN 1.556 nan 8.290 nan 0.000 0.549 24 A N -1.115 121.762 122.820 0.096 0.000 2.508 24 A HA 0.644 4.964 4.320 -0.000 0.000 0.257 24 A C 0.336 178.006 177.584 0.143 0.000 1.226 24 A CA 0.889 52.983 52.037 0.095 0.000 0.947 24 A CB 0.232 19.280 19.000 0.080 0.000 1.079 24 A HN 1.448 nan 8.150 nan 0.000 0.531 25 Y N 0.407 120.716 120.300 0.016 0.000 2.310 25 Y HA 0.587 5.137 4.550 -0.000 0.000 0.326 25 Y C -0.264 175.645 175.900 0.015 0.000 1.151 25 Y CA -1.537 56.571 58.100 0.014 0.000 1.195 25 Y CB 0.614 39.081 38.460 0.012 0.000 1.210 25 Y HN 0.126 nan 8.280 nan 0.000 0.483 26 I N 7.110 127.307 120.570 -0.622 0.000 2.282 26 I HA 0.234 4.404 4.170 -0.000 0.000 0.290 26 I C 1.016 176.640 176.117 -0.822 0.000 1.090 26 I CA -0.119 60.875 61.300 -0.511 0.000 1.231 26 I CB 0.815 38.638 38.000 -0.295 0.000 1.434 26 I HN 0.893 nan 8.210 nan 0.000 0.487 27 A N 5.410 127.927 122.820 -0.505 0.000 1.877 27 A HA -0.147 4.173 4.320 -0.000 0.000 0.216 27 A C 1.033 178.503 177.584 -0.189 0.000 1.186 27 A CA 1.611 53.474 52.037 -0.290 0.000 0.620 27 A CB -0.182 18.778 19.000 -0.067 0.000 0.822 27 A HN 0.668 nan 8.150 nan 0.000 0.443 28 N N -1.607 117.007 118.700 -0.142 0.000 2.430 28 N HA 0.284 5.024 4.740 -0.000 0.000 0.290 28 N C 0.193 175.654 175.510 -0.082 0.000 1.063 28 N CA -0.483 52.516 53.050 -0.084 0.000 0.883 28 N CB 1.281 39.745 38.487 -0.038 0.000 1.465 28 N HN 0.317 nan 8.380 nan 0.000 0.493 29 R N 1.480 121.936 120.500 -0.073 0.000 2.334 29 R HA 0.194 4.535 4.340 -0.000 0.000 0.216 29 R C 0.069 176.350 176.300 -0.031 0.000 0.905 29 R CA 0.333 56.399 56.100 -0.057 0.000 1.064 29 R CB -0.105 30.159 30.300 -0.060 0.000 1.046 29 R HN 0.222 nan 8.270 nan 0.000 0.508 30 V N -2.081 117.820 119.914 -0.021 0.000 2.841 30 V HA 0.303 4.423 4.120 -0.000 0.000 0.363 30 V C -0.129 175.967 176.094 0.003 0.000 1.330 30 V CA -0.767 61.529 62.300 -0.007 0.000 1.207 30 V CB 0.311 32.132 31.823 -0.004 0.000 1.318 30 V HN 0.014 nan 8.190 nan 0.000 0.603 31 T N 1.738 116.293 114.554 0.002 0.000 2.802 31 T HA 0.263 4.613 4.350 -0.000 0.000 0.305 31 T C -0.293 174.424 174.700 0.029 0.000 1.053 31 T CA 0.727 62.836 62.100 0.014 0.000 1.058 31 T CB 1.021 69.895 68.868 0.011 0.000 0.988 31 T HN 0.654 nan 8.240 nan 0.000 0.539 32 D N 0.108 120.534 120.400 0.042 0.000 2.462 32 D HA 0.263 4.903 4.640 -0.000 0.000 0.245 32 D C 0.268 176.611 176.300 0.073 0.000 1.122 32 D CA -0.624 53.415 54.000 0.065 0.000 0.864 32 D CB 0.844 41.693 40.800 0.082 0.000 1.098 32 D HN 0.359 nan 8.370 nan 0.000 0.541 33 K N 2.546 122.991 120.400 0.074 0.000 2.404 33 K HA 0.227 4.547 4.320 -0.000 0.000 0.194 33 K C 0.296 176.961 176.600 0.109 0.000 1.023 33 K CA 0.026 56.358 56.287 0.074 0.000 1.094 33 K CB 0.638 33.169 32.500 0.052 0.000 0.841 33 K HN 0.325 nan 8.250 nan 0.000 0.523 34 L N 1.903 123.220 121.223 0.157 0.000 2.255 34 L HA 0.228 4.568 4.340 -0.000 0.000 0.289 34 L C -0.347 176.721 176.870 0.331 0.000 1.046 34 L CA -0.293 54.707 54.840 0.266 0.000 0.816 34 L CB 1.308 43.529 42.059 0.271 0.000 1.197 34 L HN -0.085 nan 8.230 nan 0.000 0.427 35 T N 2.794 117.504 114.554 0.260 0.000 2.863 35 T HA 0.364 4.714 4.350 -0.000 0.000 0.285 35 T C -0.255 174.321 174.700 -0.207 0.000 1.009 35 T CA -0.647 61.478 62.100 0.042 0.000 0.989 35 T CB 2.158 71.056 68.868 0.050 0.000 1.004 35 T HN 0.423 nan 8.240 nan 0.000 0.455 36 R N 2.334 122.395 120.500 -0.731 0.000 2.265 36 R HA 0.413 4.753 4.340 -0.000 0.000 0.314 36 R C 0.661 176.701 176.300 -0.434 0.000 1.053 36 R CA -0.203 55.208 56.100 -1.148 0.000 0.931 36 R CB 0.572 30.015 30.300 -1.429 0.000 1.024 36 R HN 0.586 nan 8.270 nan 0.000 0.457 37 V N 0.188 119.964 119.914 -0.231 0.000 3.645 37 V HA 0.333 4.453 4.120 -0.000 0.000 0.275 37 V C -0.243 175.888 176.094 0.062 0.000 1.356 37 V CA -0.000 62.279 62.300 -0.033 0.000 1.051 37 V CB -0.283 31.583 31.823 0.071 0.000 0.828 37 V HN 0.797 nan 8.190 nan 0.000 0.441 38 H N -0.644 118.363 119.070 -0.105 0.000 3.024 38 H HA 0.318 4.874 4.556 -0.000 0.000 0.324 38 H C 0.250 175.598 175.328 0.034 0.000 1.347 38 H CA -0.320 55.718 56.048 -0.017 0.000 1.182 38 H CB 1.422 31.206 29.762 0.037 0.000 1.889 38 H HN -0.070 nan 8.280 nan 0.000 0.528 39 D N 1.733 121.883 120.400 -0.416 0.000 2.242 39 D HA -0.203 4.437 4.640 -0.000 0.000 0.190 39 D C 0.152 176.548 176.300 0.161 0.000 1.012 39 D CA 1.729 55.632 54.000 -0.162 0.000 0.875 39 D CB 0.286 40.912 40.800 -0.290 0.000 0.922 39 D HN 0.369 nan 8.370 nan 0.000 0.448 40 K N -0.403 120.094 120.400 0.163 0.000 2.934 40 K HA 0.358 4.678 4.320 -0.000 0.000 0.210 40 K C -0.431 176.417 176.600 0.413 0.000 1.122 40 K CA -0.078 56.412 56.287 0.338 0.000 1.033 40 K CB 1.226 33.875 32.500 0.248 0.000 0.779 40 K HN 0.044 nan 8.250 nan 0.000 0.459 41 I N 1.095 121.958 120.570 0.488 0.000 2.476 41 I HA 0.339 4.509 4.170 -0.000 0.000 0.281 41 I C -1.145 175.260 176.117 0.480 0.000 1.040 41 I CA -0.768 60.791 61.300 0.432 0.000 1.094 41 I CB 0.818 39.002 38.000 0.306 0.000 1.219 41 I HN 0.003 nan 8.210 nan 0.000 0.450 42 W N 5.761 127.149 121.300 0.147 0.000 2.804 42 W HA 0.721 5.381 4.660 -0.000 0.000 0.352 42 W C -0.156 176.432 176.519 0.116 0.000 1.153 42 W CA -0.804 56.621 57.345 0.134 0.000 1.119 42 W CB 1.398 30.922 29.460 0.106 0.000 1.448 42 W HN 0.539 nan 8.180 nan 0.000 0.600 43 C N -0.689 118.822 119.300 0.351 0.000 3.090 43 C HA 0.849 5.309 4.460 -0.000 0.000 0.305 43 C C -0.693 174.383 174.990 0.143 0.000 1.292 43 C CA -1.075 58.031 59.018 0.146 0.000 1.482 43 C CB 0.739 28.467 27.740 -0.019 0.000 1.897 43 C HN 0.632 nan 8.230 nan 0.000 0.469 44 C N 2.317 121.650 119.300 0.056 0.000 2.329 44 C HA 0.722 5.182 4.460 -0.000 0.000 0.329 44 C C 0.389 175.385 174.990 0.009 0.000 1.275 44 C CA -0.271 58.780 59.018 0.055 0.000 1.726 44 C CB 0.089 27.852 27.740 0.038 0.000 2.291 44 C HN 0.945 nan 8.230 nan 0.000 0.514 45 R N 2.112 122.632 120.500 0.032 0.000 2.393 45 R HA 0.670 5.010 4.340 -0.000 0.000 0.310 45 R C -0.401 175.910 176.300 0.019 0.000 0.968 45 R CA 0.051 56.164 56.100 0.021 0.000 0.867 45 R CB 1.735 32.062 30.300 0.046 0.000 1.124 45 R HN 0.890 nan 8.270 nan 0.000 0.450 46 S N 0.817 116.523 115.700 0.011 0.000 2.533 46 S HA 0.845 5.315 4.470 -0.000 0.000 0.271 46 S C -0.090 174.519 174.600 0.014 0.000 1.143 46 S CA -0.029 58.178 58.200 0.012 0.000 0.891 46 S CB 2.326 65.528 63.200 0.004 0.000 1.105 46 S HN 0.963 nan 8.310 nan 0.000 0.468 47 G N 1.595 110.405 108.800 0.017 0.000 2.301 47 G HA2 0.168 4.128 3.960 -0.000 0.000 0.194 47 G HA3 0.168 4.128 3.960 -0.000 0.000 0.194 47 G C -0.152 174.761 174.900 0.022 0.000 1.266 47 G CA -0.235 44.876 45.100 0.018 0.000 1.210 47 G HN 1.943 nan 8.290 nan 0.000 0.524 48 S N 0.938 116.653 115.700 0.024 0.000 2.537 48 S HA 0.495 4.965 4.470 -0.000 0.000 0.286 48 S C 1.693 176.310 174.600 0.029 0.000 1.299 48 S CA 0.826 59.041 58.200 0.025 0.000 1.067 48 S CB 0.951 64.166 63.200 0.025 0.000 0.864 48 S HN 2.076 nan 8.310 nan 0.000 0.494 49 A N 5.516 128.352 122.820 0.027 0.000 1.929 49 A HA 0.230 4.550 4.320 -0.000 0.000 0.216 49 A C 2.379 179.981 177.584 0.031 0.000 1.176 49 A CA 1.445 53.499 52.037 0.029 0.000 0.628 49 A CB -1.366 17.649 19.000 0.025 0.000 0.816 49 A HN 1.199 nan 8.150 nan 0.000 0.444 50 A N 0.695 123.531 122.820 0.027 0.000 1.851 50 A HA -0.228 4.092 4.320 -0.000 0.000 0.216 50 A C 1.757 179.358 177.584 0.029 0.000 1.195 50 A CA 2.083 54.135 52.037 0.025 0.000 0.622 50 A CB -0.848 18.164 19.000 0.020 0.000 0.831 50 A HN 0.441 nan 8.150 nan 0.000 0.444 51 D N -0.374 120.045 120.400 0.031 0.000 2.104 51 D HA -0.143 4.497 4.640 -0.000 0.000 0.194 51 D C 2.324 178.658 176.300 0.056 0.000 0.994 51 D CA 2.314 56.337 54.000 0.038 0.000 0.830 51 D CB -0.841 39.981 40.800 0.036 0.000 0.959 51 D HN 0.651 nan 8.370 nan 0.000 0.452 52 T N -1.542 113.048 114.554 0.059 0.000 2.821 52 T HA -0.141 4.209 4.350 -0.000 0.000 0.267 52 T C 1.922 176.677 174.700 0.091 0.000 1.046 52 T CA 0.960 63.111 62.100 0.084 0.000 1.139 52 T CB -0.352 68.557 68.868 0.068 0.000 0.871 52 T HN 0.156 nan 8.240 nan 0.000 0.454 53 Q N 1.131 120.968 119.800 0.062 0.000 2.020 53 Q HA 0.007 4.347 4.340 -0.000 0.000 0.202 53 Q C 2.912 178.941 176.000 0.047 0.000 0.982 53 Q CA 1.521 57.356 55.803 0.052 0.000 0.838 53 Q CB -0.567 28.192 28.738 0.035 0.000 0.899 53 Q HN 0.707 nan 8.270 nan 0.000 0.423 54 A N 1.142 123.985 122.820 0.038 0.000 1.892 54 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 54 A C 2.049 179.650 177.584 0.029 0.000 1.188 54 A CA 1.583 53.634 52.037 0.024 0.000 0.631 54 A CB -0.828 18.184 19.000 0.019 0.000 0.822 54 A HN 0.341 nan 8.150 nan 0.000 0.447 55 I N -0.581 120.026 120.570 0.062 0.000 2.252 55 I HA -0.249 3.921 4.170 -0.000 0.000 0.245 55 I C 3.002 179.140 176.117 0.036 0.000 1.102 55 I CA 0.962 62.304 61.300 0.070 0.000 1.385 55 I CB -0.456 37.650 38.000 0.176 0.000 1.064 55 I HN 0.377 nan 8.210 nan 0.000 0.414 56 A N 0.822 123.721 122.820 0.131 0.000 1.865 56 A HA -0.266 4.054 4.320 -0.000 0.000 0.217 56 A C 1.962 179.550 177.584 0.006 0.000 1.191 56 A CA 2.240 54.348 52.037 0.118 0.000 0.623 56 A CB -0.752 18.345 19.000 0.162 0.000 0.826 56 A HN 0.333 nan 8.150 nan 0.000 0.444 57 D N -0.029 120.382 120.400 0.018 0.000 2.133 57 D HA -0.163 4.477 4.640 -0.000 0.000 0.195 57 D C 1.762 178.071 176.300 0.015 0.000 0.997 57 D CA 1.393 55.398 54.000 0.009 0.000 0.840 57 D CB -0.357 40.444 40.800 0.002 0.000 0.947 57 D HN 0.558 nan 8.370 nan 0.000 0.452 58 I N 0.031 120.600 120.570 -0.002 0.000 2.353 58 I HA -0.177 3.993 4.170 -0.000 0.000 0.248 58 I C 2.255 178.429 176.117 0.095 0.000 1.119 58 I CA 0.387 61.717 61.300 0.050 0.000 1.417 58 I CB 0.030 38.041 38.000 0.018 0.000 1.078 58 I HN -0.104 nan 8.210 nan 0.000 0.421 59 V N 0.418 120.255 119.914 -0.128 0.000 2.427 59 V HA -0.294 3.826 4.120 -0.000 0.000 0.248 59 V C 2.443 178.486 176.094 -0.086 0.000 1.051 59 V CA 1.782 63.922 62.300 -0.266 0.000 1.048 59 V CB -0.714 30.613 31.823 -0.827 0.000 0.666 59 V HN 0.492 nan 8.190 nan 0.000 0.456 60 Q N -0.634 119.147 119.800 -0.033 0.000 2.096 60 Q HA -0.279 4.061 4.340 -0.000 0.000 0.204 60 Q C 2.246 178.290 176.000 0.074 0.000 0.982 60 Q CA 2.462 58.274 55.803 0.015 0.000 0.850 60 Q CB -0.325 28.424 28.738 0.018 0.000 0.901 60 Q HN 0.789 nan 8.270 nan 0.000 0.422 61 Y N 0.069 120.360 120.300 -0.016 0.000 2.089 61 Y HA -0.299 4.251 4.550 0.000 0.000 0.282 61 Y C 2.192 178.084 175.900 -0.013 0.000 1.139 61 Y CA 2.189 60.277 58.100 -0.020 0.000 1.123 61 Y CB -0.606 37.835 38.460 -0.031 0.000 0.980 61 Y HN 0.249 nan 8.280 nan 0.000 0.493 62 H N 0.267 119.341 119.070 0.008 0.000 2.390 62 H HA -0.184 4.372 4.556 -0.000 0.000 0.298 62 H C 2.250 177.499 175.328 -0.132 0.000 1.106 62 H CA 2.145 58.118 56.048 -0.125 0.000 1.297 62 H CB -0.132 29.617 29.762 -0.021 0.000 1.375 62 H HN 0.414 nan 8.280 nan 0.000 0.509 63 L N 0.118 121.336 121.223 -0.008 0.000 2.109 63 L HA -0.114 4.226 4.340 -0.000 0.000 0.207 63 L C 2.591 179.414 176.870 -0.078 0.000 1.086 63 L CA 0.892 55.678 54.840 -0.090 0.000 0.760 63 L CB -0.388 41.553 42.059 -0.198 0.000 0.910 63 L HN 0.255 nan 8.230 nan 0.000 0.437 64 E N 0.933 121.085 120.200 -0.080 0.000 2.058 64 E HA -0.286 4.064 4.350 -0.000 0.000 0.194 64 E C 2.274 178.803 176.600 -0.118 0.000 0.997 64 E CA 1.345 57.706 56.400 -0.064 0.000 0.801 64 E CB -0.064 29.607 29.700 -0.049 0.000 0.746 64 E HN 0.351 nan 8.360 nan 0.000 0.450 65 L N -0.055 121.026 121.223 -0.236 0.000 2.141 65 L HA -0.129 4.211 4.340 -0.000 0.000 0.209 65 L C 2.235 179.009 176.870 -0.160 0.000 1.094 65 L CA 1.281 55.959 54.840 -0.270 0.000 0.763 65 L CB -0.326 41.452 42.059 -0.469 0.000 0.908 65 L HN 0.277 nan 8.230 nan 0.000 0.437 66 Y N -0.016 120.196 120.300 -0.146 0.000 2.145 66 Y HA -0.277 4.273 4.550 0.000 0.000 0.286 66 Y C 2.379 178.251 175.900 -0.046 0.000 1.145 66 Y CA 2.332 60.442 58.100 0.017 0.000 1.148 66 Y CB -0.512 37.972 38.460 0.041 0.000 0.981 66 Y HN 0.148 nan 8.280 nan 0.000 0.507 67 T N -0.301 114.315 114.554 0.102 0.000 2.580 67 T HA -0.253 4.097 4.350 -0.000 0.000 0.265 67 T C 2.050 176.686 174.700 -0.107 0.000 1.063 67 T CA 2.086 64.210 62.100 0.039 0.000 1.170 67 T CB -0.761 68.151 68.868 0.072 0.000 0.863 67 T HN 0.377 nan 8.240 nan 0.000 0.418 68 S N 1.373 116.993 115.700 -0.134 0.000 2.389 68 S HA -0.244 4.226 4.470 -0.000 0.000 0.231 68 S C 2.233 176.656 174.600 -0.295 0.000 1.052 68 S CA 1.595 59.689 58.200 -0.176 0.000 1.053 68 S CB -0.426 62.673 63.200 -0.168 0.000 0.886 68 S HN 0.573 nan 8.310 nan 0.000 0.456 69 Q N -1.127 118.359 119.800 -0.523 0.000 2.089 69 Q HA 0.075 4.415 4.340 -0.000 0.000 0.195 69 Q C 0.015 175.498 176.000 -0.861 0.000 0.963 69 Q CA 0.812 56.103 55.803 -0.854 0.000 0.834 69 Q CB 0.096 27.915 28.738 -1.531 0.000 0.906 69 Q HN 0.616 nan 8.270 nan 0.000 0.452 73 T N 3.111 117.791 114.554 0.211 0.000 2.819 73 T HA 0.304 4.654 4.350 -0.000 0.000 0.282 73 T C -1.811 173.053 174.700 0.274 0.000 1.013 73 T CA 0.497 62.761 62.100 0.272 0.000 1.159 73 T CB 0.518 69.535 68.868 0.247 0.000 1.007 73 T HN 0.477 nan 8.240 nan 0.000 0.514 74 P HA 0.302 nan 4.420 nan 0.000 0.286 74 P C -0.460 176.809 177.300 -0.053 0.000 1.261 74 P CA -0.737 62.297 63.100 -0.109 0.000 0.821 74 P CB 1.009 32.385 31.700 -0.541 0.000 1.013 75 S N 0.900 116.550 115.700 -0.084 0.000 2.603 75 S HA 0.133 4.603 4.470 -0.000 0.000 0.268 75 S C 1.321 175.881 174.600 -0.067 0.000 1.317 75 S CA -0.155 58.021 58.200 -0.039 0.000 1.012 75 S CB -0.207 62.970 63.200 -0.039 0.000 0.926 75 S HN 0.459 nan 8.310 nan 0.000 0.539 76 T N 0.850 115.401 114.554 -0.005 0.000 2.788 76 T HA -0.131 4.219 4.350 -0.000 0.000 0.268 76 T C 1.618 176.190 174.700 -0.213 0.000 1.044 76 T CA 1.685 63.784 62.100 -0.001 0.000 1.139 76 T CB -0.533 68.423 68.868 0.146 0.000 0.867 76 T HN 0.860 nan 8.240 nan 0.000 0.454 77 E N 0.340 120.396 120.200 -0.239 0.000 2.160 77 E HA -0.173 4.177 4.350 -0.000 0.000 0.195 77 E C 1.958 178.336 176.600 -0.370 0.000 0.991 77 E CA 1.260 57.374 56.400 -0.476 0.000 0.810 77 E CB -0.042 29.559 29.700 -0.166 0.000 0.742 77 E HN 0.358 nan 8.360 nan 0.000 0.466 78 T N -0.093 114.303 114.554 -0.262 0.000 2.851 78 T HA 0.017 4.367 4.350 -0.000 0.000 0.262 78 T C 1.743 176.289 174.700 -0.257 0.000 1.043 78 T CA 0.957 62.893 62.100 -0.274 0.000 1.140 78 T CB -0.157 68.490 68.868 -0.368 0.000 0.872 78 T HN 0.342 nan 8.240 nan 0.000 0.446 79 A N 1.443 124.136 122.820 -0.212 0.000 1.940 79 A HA 0.063 4.383 4.320 -0.000 0.000 0.219 79 A C 2.568 180.158 177.584 0.010 0.000 1.176 79 A CA 1.960 53.936 52.037 -0.102 0.000 0.631 79 A CB -1.001 18.006 19.000 0.012 0.000 0.814 79 A HN 0.509 nan 8.150 nan 0.000 0.446 80 A N -1.153 121.600 122.820 -0.113 0.000 1.898 80 A HA -0.072 4.248 4.320 -0.000 0.000 0.216 80 A C 2.463 180.008 177.584 -0.065 0.000 1.181 80 A CA 2.015 53.987 52.037 -0.108 0.000 0.620 80 A CB -0.935 17.753 19.000 -0.522 0.000 0.819 80 A HN 0.507 nan 8.150 nan 0.000 0.442 81 S N -0.717 114.892 115.700 -0.152 0.000 2.399 81 S HA -0.105 4.365 4.470 -0.000 0.000 0.231 81 S C 1.876 176.422 174.600 -0.090 0.000 1.022 81 S CA 1.394 59.526 58.200 -0.113 0.000 0.983 81 S CB -0.469 62.651 63.200 -0.134 0.000 0.803 81 S HN 0.305 nan 8.310 nan 0.000 0.480 82 V N 1.037 120.874 119.914 -0.128 0.000 2.237 82 V HA -0.115 4.005 4.120 -0.000 0.000 0.245 82 V C 2.005 178.007 176.094 -0.153 0.000 1.046 82 V CA 1.917 64.088 62.300 -0.214 0.000 1.007 82 V CB -0.957 30.671 31.823 -0.326 0.000 0.638 82 V HN 0.455 nan 8.190 nan 0.000 0.445 83 F N 0.829 120.720 119.950 -0.099 0.000 2.091 83 F HA -0.238 4.289 4.527 -0.000 0.000 0.299 83 F C 2.506 178.285 175.800 -0.036 0.000 1.103 83 F CA 2.337 60.305 58.000 -0.054 0.000 1.228 83 F CB -0.592 38.388 39.000 -0.034 0.000 0.984 83 F HN 0.079 nan 8.300 nan 0.000 0.477 84 K N 0.346 120.847 120.400 0.168 0.000 2.020 84 K HA -0.290 4.030 4.320 -0.000 0.000 0.212 84 K C 2.090 178.744 176.600 0.089 0.000 1.050 84 K CA 2.050 58.390 56.287 0.088 0.000 0.929 84 K CB -0.320 32.183 32.500 0.005 0.000 0.714 84 K HN 0.074 nan 8.250 nan 0.000 0.443 85 E N 0.835 121.057 120.200 0.036 0.000 2.070 85 E HA -0.170 4.180 4.350 -0.000 0.000 0.197 85 E C 1.996 178.630 176.600 0.056 0.000 1.004 85 E CA 1.525 57.948 56.400 0.039 0.000 0.805 85 E CB -0.205 29.473 29.700 -0.037 0.000 0.744 85 E HN 0.356 nan 8.360 nan 0.000 0.451 86 L N -0.665 120.569 121.223 0.019 0.000 1.994 86 L HA -0.253 4.087 4.340 -0.000 0.000 0.208 86 L C 2.587 179.498 176.870 0.068 0.000 1.071 86 L CA 1.370 56.223 54.840 0.022 0.000 0.745 86 L CB -0.550 41.506 42.059 -0.004 0.000 0.892 86 L HN 0.302 nan 8.230 nan 0.000 0.431 87 C N -1.434 117.934 119.300 0.114 0.000 2.425 87 C HA -0.224 4.236 4.460 -0.000 0.000 0.277 87 C C 2.703 177.769 174.990 0.127 0.000 1.280 87 C CA 0.578 59.666 59.018 0.117 0.000 1.744 87 C CB -0.885 26.936 27.740 0.135 0.000 1.989 87 C HN 0.514 nan 8.230 nan 0.000 0.491 88 Y N 1.630 121.942 120.300 0.020 0.000 2.206 88 Y HA -0.098 4.452 4.550 -0.000 0.000 0.292 88 Y C 2.483 178.388 175.900 0.008 0.000 1.123 88 Y CA 1.842 59.949 58.100 0.012 0.000 1.142 88 Y CB -0.190 38.271 38.460 0.003 0.000 1.006 88 Y HN 0.156 nan 8.280 nan 0.000 0.518 89 E N 0.538 120.722 120.200 -0.028 0.000 2.204 89 E HA -0.127 4.223 4.350 -0.000 0.000 0.194 89 E C 0.399 176.925 176.600 -0.124 0.000 0.989 89 E CA 1.107 57.434 56.400 -0.122 0.000 0.824 89 E CB -0.126 29.579 29.700 0.009 0.000 0.756 89 E HN 0.445 nan 8.360 nan 0.000 0.477 90 N N 0.147 118.804 118.700 -0.072 0.000 2.467 90 N HA 0.022 4.762 4.740 -0.000 0.000 0.278 90 N C 0.430 175.910 175.510 -0.050 0.000 1.306 90 N CA 0.012 53.031 53.050 -0.052 0.000 0.905 90 N CB 0.633 39.110 38.487 -0.016 0.000 1.236 90 N HN 0.216 nan 8.380 nan 0.000 0.509 91 K N -0.484 119.860 120.400 -0.093 0.000 2.152 91 K HA -0.077 4.243 4.320 -0.000 0.000 0.206 91 K C 0.210 176.786 176.600 -0.041 0.000 1.048 91 K CA 0.834 57.084 56.287 -0.061 0.000 0.933 91 K CB 0.050 32.491 32.500 -0.099 0.000 0.721 91 K HN -0.033 nan 8.250 nan 0.000 0.447 95 L N 0.804 122.030 121.223 0.005 0.000 2.370 95 L HA 0.605 4.945 4.340 -0.000 0.000 0.266 95 L C -0.395 176.486 176.870 0.019 0.000 1.002 95 L CA -0.383 54.467 54.840 0.016 0.000 0.818 95 L CB 2.451 44.525 42.059 0.025 0.000 1.325 95 L HN -0.163 nan 8.230 nan 0.000 0.418 96 T N 1.864 116.432 114.554 0.024 0.000 3.226 96 T HA 0.643 4.993 4.350 -0.000 0.000 0.378 96 T C -0.619 174.098 174.700 0.028 0.000 1.380 96 T CA -0.440 61.673 62.100 0.023 0.000 1.396 96 T CB 0.987 69.866 68.868 0.018 0.000 1.044 96 T HN 0.613 nan 8.240 nan 0.000 0.586 97 A N 1.528 124.367 122.820 0.033 0.000 2.408 97 A HA 0.842 5.162 4.320 -0.000 0.000 0.295 97 A C 0.021 177.621 177.584 0.026 0.000 1.040 97 A CA -0.852 51.205 52.037 0.034 0.000 0.707 97 A CB 1.378 20.410 19.000 0.053 0.000 1.235 97 A HN 0.727 nan 8.150 nan 0.000 0.418 98 G N 1.399 110.206 108.800 0.011 0.000 2.422 98 G HA2 0.606 4.566 3.960 -0.000 0.000 0.317 98 G HA3 0.606 4.566 3.960 -0.000 0.000 0.317 98 G C -0.871 174.012 174.900 -0.029 0.000 1.210 98 G CA -0.340 44.760 45.100 0.000 0.000 0.930 98 G HN 0.649 nan 8.290 nan 0.000 0.468 99 I N 2.044 122.574 120.570 -0.067 0.000 2.582 99 I HA 0.412 4.582 4.170 -0.000 0.000 0.292 99 I C -0.513 175.510 176.117 -0.156 0.000 1.066 99 I CA -0.810 60.398 61.300 -0.152 0.000 1.053 99 I CB 2.692 40.498 38.000 -0.324 0.000 1.241 99 I HN 0.237 nan 8.210 nan 0.000 0.421 100 I N 6.173 126.666 120.570 -0.129 0.000 2.339 100 I HA 0.367 4.537 4.170 -0.000 0.000 0.290 100 I C -0.637 175.435 176.117 -0.075 0.000 0.994 100 I CA -0.808 60.450 61.300 -0.070 0.000 1.191 100 I CB 1.656 39.641 38.000 -0.025 0.000 1.343 100 I HN 0.151 nan 8.210 nan 0.000 0.458 101 V N 5.643 125.540 119.914 -0.028 0.000 2.435 101 V HA 0.817 4.937 4.120 -0.000 0.000 0.290 101 V C 0.129 176.331 176.094 0.180 0.000 1.030 101 V CA -0.454 61.871 62.300 0.041 0.000 0.881 101 V CB 1.401 33.246 31.823 0.037 0.000 0.983 101 V HN 0.842 nan 8.190 nan 0.000 0.445 102 A N 3.268 126.215 122.820 0.211 0.000 2.488 102 A HA 0.960 5.280 4.320 -0.000 0.000 0.295 102 A C -0.259 177.481 177.584 0.260 0.000 1.045 102 A CA 0.039 52.212 52.037 0.226 0.000 0.703 102 A CB 1.950 21.055 19.000 0.174 0.000 1.271 102 A HN 1.325 nan 8.150 nan 0.000 0.400 103 G N -0.267 108.681 108.800 0.247 0.000 2.692 103 G HA2 0.566 4.526 3.960 -0.000 0.000 0.291 103 G HA3 0.566 4.526 3.960 -0.000 0.000 0.291 103 G C -1.900 173.141 174.900 0.235 0.000 1.423 103 G CA -0.486 44.770 45.100 0.260 0.000 0.843 103 G HN 1.082 nan 8.290 nan 0.000 0.486 104 Y N 1.176 121.541 120.300 0.107 0.000 2.420 104 Y HA 0.442 4.992 4.550 -0.000 0.000 0.334 104 Y C 1.741 177.682 175.900 0.068 0.000 1.094 104 Y CA -0.423 57.712 58.100 0.059 0.000 1.126 104 Y CB 1.884 40.355 38.460 0.019 0.000 1.217 104 Y HN 0.700 nan 8.280 nan 0.000 0.462 105 K N 1.898 122.229 120.400 -0.116 0.000 3.435 105 K HA -0.431 3.889 4.320 -0.000 0.000 0.192 105 K C 0.260 176.812 176.600 -0.080 0.000 0.866 105 K CA 2.628 58.873 56.287 -0.070 0.000 0.687 105 K CB -0.487 31.989 32.500 -0.040 0.000 1.862 105 K HN 0.926 nan 8.250 nan 0.000 0.570 106 N N 0.793 119.423 118.700 -0.117 0.000 2.336 106 N HA -0.021 4.719 4.740 -0.000 0.000 0.189 106 N C 0.848 176.288 175.510 -0.117 0.000 1.113 106 N CA 0.675 53.673 53.050 -0.088 0.000 0.858 106 N CB 0.639 39.097 38.487 -0.048 0.000 0.970 106 N HN 0.321 nan 8.380 nan 0.000 0.471 107 K N 0.136 120.405 120.400 -0.219 0.000 1.791 107 K HA -0.218 4.102 4.320 -0.000 0.000 0.140 107 K C 0.248 176.787 176.600 -0.102 0.000 1.312 107 K CA 1.617 57.822 56.287 -0.136 0.000 0.382 107 K CB -1.479 31.029 32.500 0.013 0.000 0.635 107 K HN 0.250 nan 8.250 nan 0.000 0.838 108 G N 0.904 109.752 108.800 0.080 0.000 2.410 108 G HA2 0.573 4.533 3.960 -0.000 0.000 0.330 108 G HA3 0.573 4.533 3.960 -0.000 0.000 0.330 108 G C -1.306 173.642 174.900 0.080 0.000 1.142 108 G CA -0.283 44.896 45.100 0.132 0.000 0.902 108 G HN 0.485 nan 8.290 nan 0.000 0.491 109 E N -0.582 119.684 120.200 0.110 0.000 2.366 109 E HA 0.511 4.861 4.350 -0.000 0.000 0.278 109 E C -1.481 175.173 176.600 0.089 0.000 0.923 109 E CA -0.699 55.744 56.400 0.072 0.000 0.761 109 E CB 3.147 32.931 29.700 0.139 0.000 1.231 109 E HN 0.271 nan 8.360 nan 0.000 0.443 110 V N 2.763 122.638 119.914 -0.064 0.000 2.569 110 V HA 0.400 4.520 4.120 -0.000 0.000 0.301 110 V C -1.544 174.419 176.094 -0.219 0.000 1.044 110 V CA -0.776 61.511 62.300 -0.022 0.000 0.874 110 V CB 0.950 32.777 31.823 0.007 0.000 1.002 110 V HN 0.572 nan 8.190 nan 0.000 0.424 111 Y N 1.618 121.925 120.300 0.012 0.000 2.429 111 Y HA 0.689 5.239 4.550 -0.000 0.000 0.342 111 Y C 0.466 176.354 175.900 -0.021 0.000 1.004 111 Y CA -0.634 57.465 58.100 -0.001 0.000 1.075 111 Y CB 2.395 40.854 38.460 -0.002 0.000 1.214 111 Y HN 0.509 nan 8.280 nan 0.000 0.455 112 T N 4.237 118.869 114.554 0.129 0.000 2.812 112 T HA 0.650 5.000 4.350 -0.000 0.000 0.282 112 T C -1.157 173.611 174.700 0.113 0.000 0.990 112 T CA -0.469 61.675 62.100 0.073 0.000 0.960 112 T CB 0.125 69.009 68.868 0.027 0.000 0.948 112 T HN 0.431 nan 8.240 nan 0.000 0.438 113 I N 8.919 129.518 120.570 0.049 0.000 2.405 113 I HA 0.367 4.537 4.170 -0.000 0.000 0.280 113 I C -1.982 174.170 176.117 0.058 0.000 1.027 113 I CA -2.015 59.321 61.300 0.061 0.000 1.161 113 I CB 1.741 39.754 38.000 0.021 0.000 1.300 113 I HN 0.420 nan 8.210 nan 0.000 0.463 114 P HA 0.165 nan 4.420 nan 0.000 0.279 114 P C 1.017 178.360 177.300 0.071 0.000 1.282 114 P CA -0.547 62.596 63.100 0.071 0.000 0.788 114 P CB 1.352 33.102 31.700 0.083 0.000 1.139 115 L N 0.700 121.955 121.223 0.053 0.000 2.103 115 L HA -0.170 4.170 4.340 -0.000 0.000 0.215 115 L C 2.583 179.494 176.870 0.068 0.000 1.080 115 L CA 2.759 57.629 54.840 0.050 0.000 0.764 115 L CB -1.697 40.382 42.059 0.033 0.000 0.890 115 L HN 0.625 nan 8.230 nan 0.000 0.435 116 G N -2.531 106.322 108.800 0.088 0.000 2.744 116 G HA2 0.241 4.201 3.960 -0.000 0.000 0.211 116 G HA3 0.241 4.201 3.960 -0.000 0.000 0.211 116 G C 1.232 176.241 174.900 0.180 0.000 1.143 116 G CA 0.512 45.682 45.100 0.116 0.000 0.788 116 G HN 0.673 nan 8.290 nan 0.000 0.534 117 G N -0.255 108.638 108.800 0.155 0.000 2.141 117 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.242 117 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.242 117 G C 0.596 175.560 174.900 0.107 0.000 0.982 117 G CA 0.678 45.883 45.100 0.176 0.000 0.662 117 G HN 1.426 nan 8.290 nan 0.000 0.527 118 S N -1.109 114.636 115.700 0.075 0.000 2.603 118 S HA 0.762 5.232 4.470 -0.000 0.000 0.268 118 S C 0.158 174.667 174.600 -0.152 0.000 1.317 118 S CA -0.129 58.037 58.200 -0.058 0.000 1.012 118 S CB 2.625 65.849 63.200 0.039 0.000 0.926 118 S HN 1.131 nan 8.310 nan 0.000 0.539 119 V N 2.476 122.182 119.914 -0.346 0.000 2.680 119 V HA 0.528 4.648 4.120 -0.000 0.000 0.309 119 V C -0.638 175.110 176.094 -0.576 0.000 1.052 119 V CA -0.699 61.438 62.300 -0.272 0.000 0.908 119 V CB 1.458 33.232 31.823 -0.082 0.000 1.001 119 V HN 0.961 nan 8.190 nan 0.000 0.431 120 H N 2.826 121.934 119.070 0.062 0.000 2.782 120 H HA 0.432 4.988 4.556 -0.000 0.000 0.347 120 H C -0.823 174.487 175.328 -0.031 0.000 1.038 120 H CA -0.736 55.320 56.048 0.013 0.000 1.255 120 H CB 2.598 32.347 29.762 -0.022 0.000 1.623 120 H HN 0.585 nan 8.280 nan 0.000 0.525 121 K N 4.183 124.560 120.400 -0.038 0.000 2.185 121 K HA 0.597 4.917 4.320 -0.000 0.000 0.269 121 K C -1.223 175.263 176.600 -0.189 0.000 0.987 121 K CA -0.419 55.673 56.287 -0.325 0.000 0.865 121 K CB 0.728 32.971 32.500 -0.430 0.000 1.090 121 K HN 0.490 nan 8.250 nan 0.000 0.450 122 L N 4.106 125.203 121.223 -0.209 0.000 2.568 122 L HA 0.373 4.713 4.340 -0.000 0.000 0.257 122 L C -2.100 174.716 176.870 -0.091 0.000 1.024 122 L CA -2.063 52.698 54.840 -0.131 0.000 0.854 122 L CB 1.992 43.949 42.059 -0.170 0.000 1.460 122 L HN 0.437 nan 8.230 nan 0.000 0.409 123 P HA -0.112 nan 4.420 nan 0.000 0.218 123 P C -1.108 176.260 177.300 0.114 0.000 1.148 123 P CA 1.490 64.662 63.100 0.120 0.000 0.822 123 P CB 0.054 31.910 31.700 0.259 0.000 0.784 124 Y N -4.586 115.537 120.300 -0.295 0.000 2.713 124 Y HA 0.724 5.274 4.550 -0.000 0.000 0.335 124 Y C -1.917 173.855 175.900 -0.214 0.000 1.222 124 Y CA -1.762 56.187 58.100 -0.252 0.000 1.061 124 Y CB 0.524 38.741 38.460 -0.406 0.000 1.314 124 Y HN -0.152 nan 8.280 nan 0.000 0.453 125 A N 1.754 124.308 122.820 -0.443 0.000 2.606 125 A HA 0.829 5.149 4.320 -0.000 0.000 0.293 125 A C -1.656 175.742 177.584 -0.310 0.000 1.082 125 A CA -0.565 51.163 52.037 -0.515 0.000 0.685 125 A CB 1.499 20.334 19.000 -0.276 0.000 1.284 125 A HN 1.299 nan 8.150 nan 0.000 0.408 126 I N -2.040 118.327 120.570 -0.337 0.000 2.730 126 I HA 0.980 5.150 4.170 -0.000 0.000 0.298 126 I C -0.238 175.772 176.117 -0.178 0.000 1.089 126 I CA -0.964 60.201 61.300 -0.225 0.000 1.041 126 I CB 2.144 39.965 38.000 -0.298 0.000 1.235 126 I HN 1.220 nan 8.210 nan 0.000 0.423 127 A N 2.973 125.734 122.820 -0.098 0.000 2.599 127 A HA 1.001 5.321 4.320 -0.000 0.000 0.290 127 A C -0.277 177.291 177.584 -0.028 0.000 1.101 127 A CA -0.299 51.708 52.037 -0.050 0.000 0.674 127 A CB 1.041 20.017 19.000 -0.039 0.000 1.277 127 A HN 2.300 nan 8.150 nan 0.000 0.419 128 G N -0.833 107.959 108.800 -0.013 0.000 2.570 128 G HA2 0.365 4.325 3.960 -0.000 0.000 0.686 128 G HA3 0.365 4.325 3.960 -0.000 0.000 0.686 128 G C 0.751 175.638 174.900 -0.021 0.000 1.257 128 G CA 0.378 45.472 45.100 -0.010 0.000 0.846 128 G HN 2.228 nan 8.290 nan 0.000 0.627 129 S N -0.413 115.275 115.700 -0.021 0.000 2.359 129 S HA -0.069 4.401 4.470 -0.000 0.000 0.223 129 S C 2.644 177.173 174.600 -0.118 0.000 1.039 129 S CA 2.420 60.590 58.200 -0.050 0.000 1.042 129 S CB -0.879 62.318 63.200 -0.005 0.000 0.915 129 S HN 2.326 nan 8.310 nan 0.000 0.439 130 G N 1.564 110.342 108.800 -0.036 0.000 2.586 130 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.215 130 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.215 130 G C 1.598 176.463 174.900 -0.059 0.000 1.128 130 G CA 1.096 46.197 45.100 0.001 0.000 0.774 130 G HN 0.791 nan 8.290 nan 0.000 0.543 131 S N 1.338 117.003 115.700 -0.059 0.000 2.356 131 S HA -0.236 4.234 4.470 -0.000 0.000 0.223 131 S C 2.490 177.166 174.600 0.127 0.000 1.032 131 S CA 2.234 60.432 58.200 -0.003 0.000 1.005 131 S CB -1.327 61.878 63.200 0.009 0.000 0.867 131 S HN 0.534 nan 8.310 nan 0.000 0.449 132 T N 0.041 114.595 114.554 -0.001 0.000 2.714 132 T HA -0.166 4.184 4.350 -0.000 0.000 0.268 132 T C 1.365 176.081 174.700 0.027 0.000 1.036 132 T CA 1.544 63.602 62.100 -0.069 0.000 1.148 132 T CB -1.041 67.558 68.868 -0.448 0.000 0.856 132 T HN 0.390 nan 8.240 nan 0.000 0.462 133 F N 1.931 121.999 119.950 0.196 0.000 2.407 133 F HA 0.317 4.844 4.527 -0.000 0.000 0.299 133 F C 2.077 177.988 175.800 0.184 0.000 1.097 133 F CA -0.723 57.367 58.000 0.150 0.000 1.422 133 F CB -0.604 38.498 39.000 0.171 0.000 1.067 133 F HN 0.388 nan 8.300 nan 0.000 0.539 134 I N -4.965 115.803 120.570 0.330 0.000 3.976 134 I HA 0.103 4.273 4.170 -0.000 0.000 0.337 134 I C 1.384 177.644 176.117 0.238 0.000 1.359 134 I CA -0.045 61.408 61.300 0.255 0.000 1.098 134 I CB -0.931 37.154 38.000 0.142 0.000 1.027 134 I HN -0.080 nan 8.210 nan 0.000 0.394 135 Y N 2.810 123.187 120.300 0.128 0.000 2.207 135 Y HA -0.127 4.423 4.550 0.000 0.000 0.287 135 Y C 2.682 178.671 175.900 0.150 0.000 1.156 135 Y CA 2.010 60.177 58.100 0.112 0.000 1.182 135 Y CB -0.314 38.175 38.460 0.049 0.000 0.979 135 Y HN 0.323 nan 8.280 nan 0.000 0.521 136 G N -1.275 107.713 108.800 0.313 0.000 2.454 136 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.214 136 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.214 136 G C 1.440 176.484 174.900 0.240 0.000 1.217 136 G CA 0.847 46.089 45.100 0.236 0.000 0.799 136 G HN 0.442 nan 8.290 nan 0.000 0.538 137 Y N 1.027 121.414 120.300 0.145 0.000 2.040 137 Y HA -0.304 4.246 4.550 -0.000 0.000 0.275 137 Y C 2.993 178.991 175.900 0.163 0.000 1.171 137 Y CA 1.938 60.115 58.100 0.129 0.000 1.123 137 Y CB -0.708 37.813 38.460 0.102 0.000 0.963 137 Y HN 0.259 nan 8.280 nan 0.000 0.493 138 C N 0.143 119.639 119.300 0.327 0.000 2.413 138 C HA -0.230 4.230 4.460 -0.000 0.000 0.276 138 C C 2.497 177.682 174.990 0.325 0.000 1.236 138 C CA 1.713 60.925 59.018 0.323 0.000 1.735 138 C CB -1.379 26.563 27.740 0.337 0.000 2.031 138 C HN 0.743 nan 8.230 nan 0.000 0.474 139 D N -0.145 120.415 120.400 0.267 0.000 2.263 139 D HA -0.115 4.525 4.640 -0.000 0.000 0.208 139 D C 2.209 178.599 176.300 0.149 0.000 0.971 139 D CA 0.996 55.138 54.000 0.236 0.000 0.867 139 D CB 0.081 41.002 40.800 0.202 0.000 0.929 139 D HN 0.267 nan 8.370 nan 0.000 0.492 140 K N -0.124 120.322 120.400 0.076 0.000 2.211 140 K HA 0.093 4.413 4.320 -0.000 0.000 0.201 140 K C 0.944 177.506 176.600 -0.063 0.000 1.052 140 K CA 0.573 56.858 56.287 -0.004 0.000 0.973 140 K CB -0.033 32.445 32.500 -0.037 0.000 0.766 140 K HN 0.150 nan 8.250 nan 0.000 0.466 141 N N -0.341 118.296 118.700 -0.106 0.000 2.235 141 N HA 0.054 4.794 4.740 -0.000 0.000 0.209 141 N C -0.683 174.822 175.510 -0.008 0.000 1.122 141 N CA -0.203 52.799 53.050 -0.079 0.000 0.845 141 N CB 0.228 38.547 38.487 -0.281 0.000 1.004 141 N HN -0.027 nan 8.380 nan 0.000 0.499 142 F N 1.343 121.155 119.950 -0.229 0.000 2.415 142 F HA 0.504 5.031 4.527 -0.000 0.000 0.348 142 F C -0.265 175.285 175.800 -0.417 0.000 1.119 142 F CA -0.856 56.737 58.000 -0.677 0.000 1.069 142 F CB 0.634 39.069 39.000 -0.943 0.000 1.124 142 F HN -0.244 nan 8.300 nan 0.000 0.472 143 R N 4.229 123.941 120.500 -1.313 0.000 2.686 143 R HA 0.323 4.663 4.340 -0.000 0.000 0.286 143 R C -0.865 174.687 176.300 -1.245 0.000 0.969 143 R CA -1.005 54.515 56.100 -0.966 0.000 0.898 143 R CB 2.100 32.096 30.300 -0.506 0.000 1.183 143 R HN 0.668 nan 8.270 nan 0.000 0.456 144 E N 1.135 120.882 120.200 -0.753 0.000 2.374 144 E HA 0.056 4.406 4.350 -0.000 0.000 0.260 144 E C -0.387 176.064 176.600 -0.248 0.000 1.101 144 E CA -0.143 56.001 56.400 -0.426 0.000 0.907 144 E CB 0.415 30.030 29.700 -0.142 0.000 1.014 144 E HN 0.560 nan 8.360 nan 0.000 0.427 145 N N 0.463 119.099 118.700 -0.106 0.000 2.735 145 N HA -0.222 4.518 4.740 -0.000 0.000 0.248 145 N C -0.450 175.043 175.510 -0.029 0.000 1.083 145 N CA -0.001 53.030 53.050 -0.032 0.000 0.703 145 N CB -1.108 37.354 38.487 -0.042 0.000 1.005 145 N HN 0.381 nan 8.380 nan 0.000 0.550 146 M N 0.132 119.698 119.600 -0.056 0.000 1.878 146 M HA 0.167 4.647 4.480 -0.000 0.000 0.236 146 M C 1.128 177.465 176.300 0.062 0.000 1.315 146 M CA 0.183 55.434 55.300 -0.082 0.000 0.986 146 M CB 0.377 32.855 32.600 -0.202 0.000 1.324 146 M HN 0.276 nan 8.290 nan 0.000 0.474 147 S N -0.978 114.710 115.700 -0.020 0.000 2.638 147 S HA 0.326 4.796 4.470 -0.000 0.000 0.298 147 S C 0.491 174.974 174.600 -0.194 0.000 1.111 147 S CA -1.019 57.197 58.200 0.027 0.000 1.027 147 S CB 1.847 65.044 63.200 -0.005 0.000 1.064 147 S HN 0.756 nan 8.310 nan 0.000 0.525 148 K N 1.425 121.727 120.400 -0.164 0.000 2.032 148 K HA -0.293 4.027 4.320 -0.000 0.000 0.218 148 K C 1.857 178.283 176.600 -0.291 0.000 1.054 148 K CA 2.480 58.529 56.287 -0.397 0.000 0.941 148 K CB -0.627 31.831 32.500 -0.070 0.000 0.720 148 K HN 0.895 nan 8.250 nan 0.000 0.449 149 E N 0.338 120.447 120.200 -0.151 0.000 2.130 149 E HA -0.229 4.121 4.350 -0.000 0.000 0.196 149 E C 1.938 178.460 176.600 -0.131 0.000 0.998 149 E CA 1.647 57.976 56.400 -0.118 0.000 0.806 149 E CB -0.231 29.426 29.700 -0.072 0.000 0.738 149 E HN 0.488 nan 8.360 nan 0.000 0.459 150 E N 0.439 120.556 120.200 -0.139 0.000 2.047 150 E HA -0.114 4.236 4.350 -0.000 0.000 0.191 150 E C 2.165 178.684 176.600 -0.135 0.000 0.987 150 E CA 1.634 57.962 56.400 -0.121 0.000 0.799 150 E CB -0.082 29.544 29.700 -0.124 0.000 0.752 150 E HN 0.263 nan 8.360 nan 0.000 0.449 151 T N 0.865 115.273 114.554 -0.243 0.000 2.833 151 T HA -0.114 4.236 4.350 -0.000 0.000 0.269 151 T C 2.055 176.684 174.700 -0.119 0.000 1.054 151 T CA 0.803 62.770 62.100 -0.221 0.000 1.135 151 T CB -0.132 68.425 68.868 -0.519 0.000 0.869 151 T HN -0.034 nan 8.240 nan 0.000 0.466 152 V N 1.976 121.780 119.914 -0.183 0.000 2.343 152 V HA -0.184 3.936 4.120 -0.000 0.000 0.247 152 V C 2.388 178.413 176.094 -0.115 0.000 1.051 152 V CA 1.722 63.941 62.300 -0.134 0.000 1.036 152 V CB -0.525 31.214 31.823 -0.139 0.000 0.654 152 V HN 0.421 nan 8.190 nan 0.000 0.451 153 D N -0.426 119.894 120.400 -0.134 0.000 2.084 153 D HA -0.187 4.453 4.640 -0.000 0.000 0.194 153 D C 1.916 178.098 176.300 -0.198 0.000 0.990 153 D CA 1.482 55.333 54.000 -0.248 0.000 0.826 153 D CB -0.420 40.250 40.800 -0.217 0.000 0.971 153 D HN 0.437 nan 8.370 nan 0.000 0.453 154 F N 1.485 121.354 119.950 -0.136 0.000 2.120 154 F HA -0.212 4.315 4.527 0.000 0.000 0.300 154 F C 2.182 178.012 175.800 0.050 0.000 1.095 154 F CA 1.324 59.336 58.000 0.020 0.000 1.249 154 F CB -0.276 38.730 39.000 0.011 0.000 0.995 154 F HN -0.095 nan 8.300 nan 0.000 0.480 155 I N 0.093 120.686 120.570 0.038 0.000 2.202 155 I HA -0.283 3.887 4.170 -0.000 0.000 0.242 155 I C 2.518 178.568 176.117 -0.112 0.000 1.091 155 I CA 1.577 62.835 61.300 -0.070 0.000 1.368 155 I CB -0.555 37.457 38.000 0.019 0.000 1.058 155 I HN 0.113 nan 8.210 nan 0.000 0.410 156 K N 0.488 120.816 120.400 -0.120 0.000 2.044 156 K HA -0.248 4.072 4.320 -0.000 0.000 0.210 156 K C 2.072 178.625 176.600 -0.077 0.000 1.049 156 K CA 1.886 58.099 56.287 -0.123 0.000 0.927 156 K CB -0.187 32.207 32.500 -0.177 0.000 0.713 156 K HN 0.443 nan 8.250 nan 0.000 0.443 157 H N -0.961 118.056 119.070 -0.087 0.000 2.299 157 H HA -0.033 4.523 4.556 0.000 0.000 0.302 157 H C 2.363 177.510 175.328 -0.301 0.000 1.078 157 H CA 1.193 57.145 56.048 -0.160 0.000 1.323 157 H CB 0.084 29.812 29.762 -0.058 0.000 1.381 157 H HN 0.172 nan 8.280 nan 0.000 0.498 158 S N 0.850 116.444 115.700 -0.178 0.000 2.365 158 S HA -0.160 4.310 4.470 -0.000 0.000 0.225 158 S C 2.189 176.699 174.600 -0.150 0.000 1.039 158 S CA 1.036 59.087 58.200 -0.248 0.000 1.033 158 S CB -0.257 62.756 63.200 -0.312 0.000 0.887 158 S HN 0.269 nan 8.310 nan 0.000 0.447 159 L N 1.646 122.802 121.223 -0.111 0.000 2.093 159 L HA -0.087 4.253 4.340 -0.000 0.000 0.208 159 L C 2.778 179.612 176.870 -0.060 0.000 1.085 159 L CA 1.536 56.339 54.840 -0.063 0.000 0.755 159 L CB -1.171 40.859 42.059 -0.049 0.000 0.904 159 L HN 0.476 nan 8.230 nan 0.000 0.435 160 S N -0.962 114.692 115.700 -0.077 0.000 2.382 160 S HA -0.223 4.247 4.470 -0.000 0.000 0.228 160 S C 1.912 176.433 174.600 -0.131 0.000 1.027 160 S CA 0.789 58.936 58.200 -0.089 0.000 0.991 160 S CB -0.273 62.885 63.200 -0.070 0.000 0.823 160 S HN 0.382 nan 8.310 nan 0.000 0.469 161 Q N 1.617 121.331 119.800 -0.144 0.000 2.020 161 Q HA 0.055 4.395 4.340 -0.000 0.000 0.202 161 Q C 2.741 178.740 176.000 -0.002 0.000 0.982 161 Q CA 1.788 57.516 55.803 -0.124 0.000 0.838 161 Q CB -1.160 27.517 28.738 -0.103 0.000 0.899 161 Q HN 0.686 nan 8.270 nan 0.000 0.423 162 A N 1.169 124.037 122.820 0.080 0.000 1.903 162 A HA -0.207 4.113 4.320 -0.000 0.000 0.219 162 A C 2.154 179.818 177.584 0.133 0.000 1.191 162 A CA 1.590 53.746 52.037 0.198 0.000 0.638 162 A CB -0.890 18.180 19.000 0.117 0.000 0.823 162 A HN 0.385 nan 8.150 nan 0.000 0.451 163 I N -0.797 119.783 120.570 0.016 0.000 2.454 163 I HA -0.249 3.921 4.170 -0.000 0.000 0.254 163 I C 2.534 178.598 176.117 -0.089 0.000 1.156 163 I CA 1.784 63.072 61.300 -0.020 0.000 1.433 163 I CB -0.296 37.675 38.000 -0.048 0.000 1.082 163 I HN 0.474 nan 8.210 nan 0.000 0.432 164 K N 0.764 121.034 120.400 -0.217 0.000 2.001 164 K HA -0.184 4.136 4.320 -0.000 0.000 0.208 164 K C 2.032 178.337 176.600 -0.492 0.000 1.048 164 K CA 1.729 57.728 56.287 -0.479 0.000 0.932 164 K CB -0.198 31.789 32.500 -0.856 0.000 0.715 164 K HN 0.248 nan 8.250 nan 0.000 0.437 165 W N 1.038 122.263 121.300 -0.126 0.000 2.481 165 W HA 0.014 4.674 4.660 -0.000 0.000 0.293 165 W C 0.559 176.993 176.519 -0.142 0.000 1.201 165 W CA -0.537 56.629 57.345 -0.297 0.000 1.328 165 W CB -0.096 28.908 29.460 -0.760 0.000 1.112 165 W HN 0.112 nan 8.180 nan 0.000 0.546 166 D N -0.347 120.262 120.400 0.349 0.000 2.312 166 D HA 0.184 4.824 4.640 -0.000 0.000 0.252 166 D C 1.301 177.709 176.300 0.180 0.000 1.150 166 D CA 0.280 54.516 54.000 0.392 0.000 0.870 166 D CB 1.538 42.600 40.800 0.436 0.000 1.153 166 D HN 0.047 nan 8.370 nan 0.000 0.457 167 G N 1.775 110.664 108.800 0.149 0.000 2.572 167 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.216 167 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.216 167 G C 1.168 176.109 174.900 0.068 0.000 1.133 167 G CA -0.035 45.115 45.100 0.083 0.000 0.791 167 G HN 0.485 nan 8.290 nan 0.000 0.538 168 S N 0.331 116.084 115.700 0.087 0.000 2.650 168 S HA 0.251 4.721 4.470 -0.000 0.000 0.219 168 S C 0.638 175.265 174.600 0.046 0.000 0.960 168 S CA -0.076 58.160 58.200 0.060 0.000 0.925 168 S CB 0.131 63.368 63.200 0.063 0.000 0.775 168 S HN 0.243 nan 8.310 nan 0.000 0.525 169 S N -0.227 115.504 115.700 0.053 0.000 2.599 169 S HA 0.891 5.361 4.470 -0.000 0.000 0.287 169 S C 0.206 174.815 174.600 0.014 0.000 1.105 169 S CA -0.451 57.770 58.200 0.035 0.000 0.899 169 S CB 2.180 65.413 63.200 0.056 0.000 1.100 169 S HN 0.508 nan 8.310 nan 0.000 0.482 170 G N -0.646 108.153 108.800 -0.002 0.000 2.350 170 G HA2 0.551 4.511 3.960 -0.000 0.000 0.276 170 G HA3 0.551 4.511 3.960 -0.000 0.000 0.276 170 G C 0.026 174.913 174.900 -0.021 0.000 1.313 170 G CA 0.274 45.363 45.100 -0.018 0.000 0.903 170 G HN 1.831 nan 8.290 nan 0.000 0.490 171 G N -1.851 106.933 108.800 -0.027 0.000 2.554 171 G HA2 0.318 4.278 3.960 -0.000 0.000 0.253 171 G HA3 0.318 4.278 3.960 -0.000 0.000 0.253 171 G C 0.651 175.537 174.900 -0.023 0.000 1.172 171 G CA 1.656 46.742 45.100 -0.025 0.000 0.950 171 G HN 2.392 nan 8.290 nan 0.000 0.557 172 V N -1.192 118.712 119.914 -0.017 0.000 2.994 172 V HA 0.850 4.970 4.120 -0.000 0.000 0.318 172 V C 0.599 176.684 176.094 -0.014 0.000 1.085 172 V CA -1.242 61.048 62.300 -0.016 0.000 0.998 172 V CB 1.828 33.644 31.823 -0.011 0.000 1.063 172 V HN 0.928 nan 8.190 nan 0.000 0.447 173 I N 2.120 122.680 120.570 -0.017 0.000 2.321 173 I HA 0.537 4.707 4.170 -0.000 0.000 0.291 173 I C 0.217 176.325 176.117 -0.014 0.000 0.998 173 I CA -0.415 60.874 61.300 -0.017 0.000 1.227 173 I CB 1.356 39.339 38.000 -0.028 0.000 1.368 173 I HN 0.629 nan 8.210 nan 0.000 0.466 174 R N 6.924 127.421 120.500 -0.005 0.000 2.460 174 R HA 0.750 5.090 4.340 -0.000 0.000 0.303 174 R C -0.858 175.436 176.300 -0.010 0.000 0.968 174 R CA -0.684 55.416 56.100 -0.000 0.000 0.889 174 R CB 2.298 32.611 30.300 0.022 0.000 1.123 174 R HN 0.544 nan 8.270 nan 0.000 0.455 175 M N 1.511 121.094 119.600 -0.029 0.000 2.619 175 M HA 0.497 4.977 4.480 -0.000 0.000 0.297 175 M C -1.181 175.061 176.300 -0.096 0.000 1.229 175 M CA -1.160 54.110 55.300 -0.051 0.000 0.860 175 M CB 2.792 35.358 32.600 -0.057 0.000 1.741 175 M HN 0.210 nan 8.290 nan 0.000 0.462 176 V N 2.286 122.111 119.914 -0.149 0.000 2.524 176 V HA 0.390 4.510 4.120 -0.000 0.000 0.297 176 V C -0.854 175.096 176.094 -0.240 0.000 1.035 176 V CA -0.752 61.368 62.300 -0.300 0.000 0.867 176 V CB 2.209 33.684 31.823 -0.579 0.000 1.004 176 V HN 0.634 nan 8.190 nan 0.000 0.426 177 V N 6.346 126.142 119.914 -0.196 0.000 2.383 177 V HA 0.475 4.595 4.120 -0.000 0.000 0.275 177 V C -0.426 175.592 176.094 -0.126 0.000 1.036 177 V CA -0.595 61.648 62.300 -0.095 0.000 0.889 177 V CB 1.358 33.152 31.823 -0.048 0.000 0.985 177 V HN 0.533 nan 8.190 nan 0.000 0.459 178 L N 6.223 127.404 121.223 -0.069 0.000 2.337 178 L HA 0.612 4.952 4.340 -0.000 0.000 0.269 178 L C 0.502 177.250 176.870 -0.203 0.000 1.018 178 L CA 0.399 55.188 54.840 -0.085 0.000 0.876 178 L CB 1.182 43.240 42.059 -0.002 0.000 1.236 178 L HN 0.993 nan 8.230 nan 0.000 0.436 179 T N -1.673 112.666 114.554 -0.359 0.000 2.858 179 T HA 0.687 5.037 4.350 -0.000 0.000 0.285 179 T C 1.148 175.358 174.700 -0.817 0.000 1.052 179 T CA -0.137 61.478 62.100 -0.808 0.000 1.009 179 T CB 1.418 70.032 68.868 -0.424 0.000 1.241 179 T HN 0.226 nan 8.240 nan 0.000 0.542 180 A N 0.149 122.461 122.820 -0.846 0.000 2.019 180 A HA 0.435 4.755 4.320 -0.000 0.000 0.219 180 A C 1.594 179.124 177.584 -0.090 0.000 1.164 180 A CA 1.168 53.093 52.037 -0.186 0.000 0.644 180 A CB -1.435 17.569 19.000 0.007 0.000 0.805 180 A HN 1.282 nan 8.150 nan 0.000 0.449 184 V N 1.114 121.020 119.914 -0.013 0.000 2.610 184 V HA 0.605 4.725 4.120 -0.000 0.000 0.298 184 V C -0.966 175.100 176.094 -0.047 0.000 1.067 184 V CA -0.509 61.764 62.300 -0.045 0.000 0.894 184 V CB 1.626 33.468 31.823 0.032 0.000 1.015 184 V HN 0.775 nan 8.190 nan 0.000 0.432 185 E N 4.373 124.519 120.200 -0.090 0.000 2.199 185 E HA 0.566 4.916 4.350 -0.000 0.000 0.269 185 E C -0.945 175.598 176.600 -0.095 0.000 0.899 185 E CA -0.986 55.374 56.400 -0.066 0.000 0.772 185 E CB 1.521 31.189 29.700 -0.053 0.000 1.155 185 E HN 0.433 nan 8.360 nan 0.000 0.408 186 R N 4.078 124.546 120.500 -0.054 0.000 2.255 186 R HA 0.629 4.969 4.340 -0.000 0.000 0.326 186 R C -0.518 175.762 176.300 -0.035 0.000 0.986 186 R CA -0.405 55.668 56.100 -0.045 0.000 0.847 186 R CB 0.386 30.689 30.300 0.005 0.000 1.111 186 R HN 0.646 nan 8.270 nan 0.000 0.452 187 L N 0.000 121.193 121.223 -0.050 0.000 2.949 187 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 187 L CA 0.000 54.820 54.840 -0.033 0.000 0.813 187 L CB 0.000 42.070 42.059 0.019 0.000 0.961 187 L HN 0.000 nan 8.230 nan 0.000 0.502