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 2ov9_1_B DATA FIRST_RESID 5 DATA SEQUENCE THPTFENSPS GTVLTSPPDG SAVDRATDAA RRVVDALLRT DRGNANLERV DATA SEQUENCE AEELNSIAGH LEEHAPAVAE RLIDXWNGEG VTRHDPVTGP ENALAPPVVL DATA SEQUENCE EGLSDGSVRG TVTLTIPYQG PPGHVHGGVS ALLLDHVLGV ANAWGGKAGX DATA SEQUENCE TAQLSTRYHR PTPLFEPLTL TGKLXSVDGR KITTAGDIRT ADGQVCVSVE DATA SEQUENCE GLFVD 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.548 174.700 -0.253 0.000 1.109 5 T CA 0.000 61.914 62.100 -0.310 0.000 1.349 5 T CB 0.000 68.598 68.868 -0.451 0.000 0.612 6 H N 3.029 122.098 119.070 -0.002 0.000 2.683 6 H HA 0.443 5.002 4.556 0.006 0.000 0.339 6 H C -2.625 172.716 175.328 0.022 0.000 1.081 6 H CA -1.939 54.118 56.048 0.014 0.000 1.432 6 H CB 0.287 30.054 29.762 0.008 0.000 1.462 6 H HN 0.255 nan 8.280 nan 0.000 0.557 7 P HA 0.020 nan 4.420 nan 0.000 0.267 7 P C 0.158 177.568 177.300 0.182 0.000 1.205 7 P CA 0.158 63.374 63.100 0.194 0.000 0.765 7 P CB 0.623 32.508 31.700 0.309 0.000 0.828 8 T N -0.882 113.593 114.554 -0.133 0.000 2.887 8 T HA 0.421 4.775 4.350 0.005 0.000 0.292 8 T C 0.805 174.723 174.700 -1.303 0.000 1.087 8 T CA -0.747 61.008 62.100 -0.575 0.000 1.009 8 T CB 0.633 69.264 68.868 -0.394 0.000 1.203 8 T HN 0.220 nan 8.240 nan 0.000 0.518 9 F N 0.109 118.918 119.950 -1.902 0.000 2.373 9 F HA 0.196 4.727 4.527 0.007 0.000 0.300 9 F C 1.570 177.043 175.800 -0.546 0.000 1.080 9 F CA 0.813 57.985 58.000 -1.380 0.000 1.417 9 F CB -0.970 37.460 39.000 -0.950 0.000 1.070 9 F HN 0.654 nan 8.300 nan 0.000 0.546 10 E N 0.393 119.924 120.200 -1.115 0.000 2.340 10 E HA -0.048 4.305 4.350 0.005 0.000 0.194 10 E C 1.133 177.498 176.600 -0.391 0.000 0.996 10 E CA 0.715 56.661 56.400 -0.756 0.000 0.869 10 E CB -0.145 29.060 29.700 -0.825 0.000 0.835 10 E HN 0.600 nan 8.360 nan 0.000 0.493 11 N N -0.813 117.685 118.700 -0.336 0.000 2.184 11 N HA 0.065 4.808 4.740 0.005 0.000 0.206 11 N C -0.360 175.103 175.510 -0.078 0.000 1.151 11 N CA -0.115 52.829 53.050 -0.176 0.000 0.878 11 N CB 0.934 39.329 38.487 -0.154 0.000 1.014 11 N HN -0.226 nan 8.380 nan 0.000 0.512 12 S N 0.912 116.586 115.700 -0.043 0.000 2.548 12 S HA 0.614 5.088 4.470 0.005 0.000 0.286 12 S C -2.790 171.920 174.600 0.184 0.000 1.098 12 S CA -1.013 57.258 58.200 0.119 0.000 0.930 12 S CB 2.106 65.483 63.200 0.295 0.000 1.070 12 S HN 0.067 nan 8.310 nan 0.000 0.480 13 P HA 0.148 nan 4.420 nan 0.000 0.269 13 P C -0.261 177.177 177.300 0.230 0.000 1.215 13 P CA -0.251 62.939 63.100 0.151 0.000 0.780 13 P CB 0.323 32.077 31.700 0.089 0.000 0.898 14 S N 0.734 116.554 115.700 0.200 0.000 2.558 14 S HA 0.316 4.789 4.470 0.005 0.000 0.288 14 S C 1.415 176.060 174.600 0.075 0.000 1.318 14 S CA 1.179 59.488 58.200 0.182 0.000 1.056 14 S CB -1.079 62.203 63.200 0.136 0.000 0.853 14 S HN 0.906 nan 8.310 nan 0.000 0.505 15 G N 3.072 111.869 108.800 -0.005 0.000 2.157 15 G HA2 -0.220 3.743 3.960 0.005 0.000 0.248 15 G HA3 -0.220 3.743 3.960 0.005 0.000 0.248 15 G C 0.174 175.023 174.900 -0.085 0.000 0.979 15 G CA 0.183 45.248 45.100 -0.058 0.000 0.650 15 G HN 0.877 nan 8.290 nan 0.000 0.529 16 T N 1.433 115.925 114.554 -0.104 0.000 2.817 16 T HA 0.387 4.740 4.350 0.005 0.000 0.295 16 T C 0.931 175.515 174.700 -0.192 0.000 0.958 16 T CA 0.079 62.122 62.100 -0.094 0.000 1.157 16 T CB 1.612 70.486 68.868 0.011 0.000 0.898 16 T HN 0.448 nan 8.240 nan 0.000 0.536 17 V N 6.432 126.279 119.914 -0.112 0.000 2.521 17 V HA 0.090 4.213 4.120 0.005 0.000 0.286 17 V C 1.319 177.346 176.094 -0.111 0.000 1.034 17 V CA 0.187 62.418 62.300 -0.116 0.000 1.045 17 V CB 0.581 32.364 31.823 -0.067 0.000 0.974 17 V HN 0.841 nan 8.190 nan 0.000 0.480 18 L N 3.464 124.599 121.223 -0.147 0.000 2.357 18 L HA 0.094 4.437 4.340 0.005 0.000 0.211 18 L C 1.540 178.374 176.870 -0.060 0.000 1.075 18 L CA 0.396 55.171 54.840 -0.109 0.000 0.830 18 L CB -0.114 41.843 42.059 -0.170 0.000 0.996 18 L HN 0.843 nan 8.230 nan 0.000 0.467 19 T N -2.768 111.749 114.554 -0.061 0.000 2.754 19 T HA 0.136 4.489 4.350 0.005 0.000 0.286 19 T C 0.434 175.119 174.700 -0.025 0.000 0.997 19 T CA -0.519 61.559 62.100 -0.036 0.000 0.982 19 T CB 1.453 70.299 68.868 -0.037 0.000 1.027 19 T HN -0.027 nan 8.240 nan 0.000 0.529 20 S N 2.381 118.072 115.700 -0.014 0.000 2.510 20 S HA 0.313 4.786 4.470 0.005 0.000 0.279 20 S C -2.035 172.561 174.600 -0.007 0.000 1.284 20 S CA -1.281 56.917 58.200 -0.004 0.000 1.059 20 S CB -0.554 62.649 63.200 0.005 0.000 0.901 20 S HN 0.639 nan 8.310 nan 0.000 0.491 21 P HA 0.322 nan 4.420 nan 0.000 0.274 21 P C -2.647 174.653 177.300 -0.002 0.000 1.231 21 P CA -1.625 61.471 63.100 -0.006 0.000 0.790 21 P CB -0.542 31.156 31.700 -0.004 0.000 0.951 22 P HA 0.039 nan 4.420 nan 0.000 0.265 22 P C -0.174 177.128 177.300 0.003 0.000 1.193 22 P CA 0.399 63.499 63.100 0.001 0.000 0.765 22 P CB 0.415 32.114 31.700 -0.001 0.000 0.823 23 D N 0.437 120.840 120.400 0.006 0.000 2.520 23 D HA 0.140 4.783 4.640 0.005 0.000 0.223 23 D C 1.298 177.602 176.300 0.007 0.000 1.186 23 D CA 0.293 54.297 54.000 0.007 0.000 0.821 23 D CB -0.302 40.504 40.800 0.010 0.000 1.072 23 D HN 0.556 nan 8.370 nan 0.000 0.518 24 G N 0.911 109.714 108.800 0.006 0.000 2.179 24 G HA2 -0.306 3.657 3.960 0.005 0.000 0.260 24 G HA3 -0.306 3.657 3.960 0.005 0.000 0.260 24 G C 0.474 175.378 174.900 0.007 0.000 0.977 24 G CA 0.474 45.578 45.100 0.005 0.000 0.641 24 G HN 0.865 nan 8.290 nan 0.000 0.533 25 S N -0.261 115.444 115.700 0.009 0.000 2.563 25 S HA 0.723 5.196 4.470 0.005 0.000 0.284 25 S C 1.298 175.904 174.600 0.009 0.000 1.331 25 S CA 1.226 59.432 58.200 0.010 0.000 1.047 25 S CB 1.927 65.135 63.200 0.014 0.000 0.859 25 S HN 2.502 nan 8.310 nan 0.000 0.514 26 A N 1.475 124.300 122.820 0.008 0.000 5.005 26 A HA -0.201 4.122 4.320 0.005 0.000 0.264 26 A C 1.418 179.010 177.584 0.013 0.000 2.263 26 A CA 0.613 52.655 52.037 0.009 0.000 0.715 26 A CB -2.032 16.971 19.000 0.005 0.000 1.057 26 A HN 1.863 nan 8.150 nan 0.000 0.324 27 V N 0.969 120.894 119.914 0.018 0.000 2.490 27 V HA -0.150 3.973 4.120 0.005 0.000 0.250 27 V C 1.960 178.067 176.094 0.021 0.000 1.061 27 V CA 3.350 65.663 62.300 0.023 0.000 1.064 27 V CB -0.950 30.889 31.823 0.028 0.000 0.670 27 V HN 0.719 nan 8.190 nan 0.000 0.461 28 D N -0.400 120.011 120.400 0.019 0.000 2.144 28 D HA -0.145 4.499 4.640 0.005 0.000 0.200 28 D C 2.293 178.602 176.300 0.015 0.000 0.978 28 D CA 1.158 55.169 54.000 0.018 0.000 0.833 28 D CB -0.251 40.558 40.800 0.015 0.000 0.961 28 D HN 0.382 nan 8.370 nan 0.000 0.470 29 R N 0.316 120.823 120.500 0.012 0.000 2.092 29 R HA -0.017 4.326 4.340 0.005 0.000 0.231 29 R C 2.059 178.365 176.300 0.010 0.000 1.119 29 R CA 1.253 57.359 56.100 0.009 0.000 0.970 29 R CB -0.062 30.242 30.300 0.005 0.000 0.864 29 R HN 0.109 nan 8.270 nan 0.000 0.440 30 A N -0.547 122.280 122.820 0.011 0.000 1.898 30 A HA -0.103 4.220 4.320 0.005 0.000 0.216 30 A C 2.082 179.676 177.584 0.017 0.000 1.181 30 A CA 1.842 53.886 52.037 0.012 0.000 0.620 30 A CB -0.698 18.311 19.000 0.015 0.000 0.819 30 A HN 0.371 nan 8.150 nan 0.000 0.442 31 T N 0.262 114.829 114.554 0.021 0.000 2.746 31 T HA -0.125 4.228 4.350 0.005 0.000 0.267 31 T C 1.513 176.228 174.700 0.024 0.000 1.039 31 T CA 1.453 63.568 62.100 0.025 0.000 1.142 31 T CB -0.405 68.480 68.868 0.028 0.000 0.866 31 T HN 0.420 nan 8.240 nan 0.000 0.444 32 D N 1.259 121.672 120.400 0.022 0.000 2.149 32 D HA -0.050 4.593 4.640 0.005 0.000 0.198 32 D C 2.316 178.628 176.300 0.021 0.000 0.990 32 D CA 1.254 55.267 54.000 0.022 0.000 0.839 32 D CB -0.328 40.482 40.800 0.018 0.000 0.948 32 D HN 0.418 nan 8.370 nan 0.000 0.460 33 A N 0.946 123.775 122.820 0.016 0.000 1.898 33 A HA 0.009 4.332 4.320 0.005 0.000 0.216 33 A C 2.338 179.930 177.584 0.014 0.000 1.181 33 A CA 1.994 54.038 52.037 0.012 0.000 0.620 33 A CB -0.661 18.343 19.000 0.007 0.000 0.819 33 A HN 0.224 nan 8.150 nan 0.000 0.442 34 A N 0.098 122.927 122.820 0.016 0.000 1.908 34 A HA -0.220 4.104 4.320 0.005 0.000 0.218 34 A C 2.234 179.828 177.584 0.018 0.000 1.181 34 A CA 1.681 53.727 52.037 0.016 0.000 0.627 34 A CB -0.532 18.480 19.000 0.019 0.000 0.818 34 A HN 0.558 nan 8.150 nan 0.000 0.445 35 R N -1.140 119.375 120.500 0.026 0.000 2.105 35 R HA -0.134 4.210 4.340 0.005 0.000 0.239 35 R C 2.514 178.833 176.300 0.032 0.000 1.135 35 R CA 1.509 57.630 56.100 0.035 0.000 0.967 35 R CB -0.317 30.015 30.300 0.054 0.000 0.861 35 R HN 0.591 nan 8.270 nan 0.000 0.442 36 R N 0.784 121.301 120.500 0.027 0.000 2.092 36 R HA -0.085 4.258 4.340 0.005 0.000 0.231 36 R C 2.056 178.366 176.300 0.016 0.000 1.119 36 R CA 1.106 57.221 56.100 0.024 0.000 0.970 36 R CB -0.045 30.267 30.300 0.019 0.000 0.864 36 R HN 0.044 nan 8.270 nan 0.000 0.440 37 V N 0.487 120.408 119.914 0.011 0.000 2.295 37 V HA -0.236 3.888 4.120 0.005 0.000 0.246 37 V C 2.444 178.539 176.094 0.002 0.000 1.049 37 V CA 1.685 63.989 62.300 0.006 0.000 1.024 37 V CB -0.315 31.511 31.823 0.004 0.000 0.648 37 V HN 0.174 nan 8.190 nan 0.000 0.447 38 V N 0.421 120.334 119.914 -0.001 0.000 2.252 38 V HA -0.384 3.739 4.120 0.005 0.000 0.249 38 V C 2.261 178.346 176.094 -0.014 0.000 1.056 38 V CA 2.686 64.977 62.300 -0.016 0.000 1.022 38 V CB -0.778 31.027 31.823 -0.029 0.000 0.641 38 V HN 0.678 nan 8.190 nan 0.000 0.445 39 D N -0.202 120.200 120.400 0.003 0.000 2.104 39 D HA -0.181 4.463 4.640 0.005 0.000 0.194 39 D C 2.111 178.421 176.300 0.017 0.000 0.994 39 D CA 1.595 55.607 54.000 0.020 0.000 0.830 39 D CB -0.205 40.623 40.800 0.047 0.000 0.959 39 D HN 0.405 nan 8.370 nan 0.000 0.452 40 A N -0.064 122.764 122.820 0.012 0.000 1.933 40 A HA -0.096 4.227 4.320 0.005 0.000 0.218 40 A C 2.309 179.895 177.584 0.004 0.000 1.175 40 A CA 0.862 52.904 52.037 0.008 0.000 0.628 40 A CB -0.812 18.191 19.000 0.005 0.000 0.814 40 A HN 0.365 nan 8.150 nan 0.000 0.444 41 L N -0.851 120.373 121.223 0.001 0.000 2.127 41 L HA -0.173 4.170 4.340 0.005 0.000 0.211 41 L C 2.308 179.177 176.870 -0.000 0.000 1.089 41 L CA 0.992 55.831 54.840 -0.001 0.000 0.757 41 L CB -0.355 41.700 42.059 -0.006 0.000 0.899 41 L HN 0.379 nan 8.230 nan 0.000 0.434 42 L N -1.098 120.126 121.223 0.002 0.000 2.395 42 L HA -0.081 4.262 4.340 0.005 0.000 0.218 42 L C 2.290 179.169 176.870 0.015 0.000 1.130 42 L CA 0.740 55.584 54.840 0.007 0.000 0.826 42 L CB -0.167 41.897 42.059 0.008 0.000 0.941 42 L HN 0.161 nan 8.230 nan 0.000 0.451 43 R N -1.847 118.661 120.500 0.013 0.000 2.365 43 R HA 0.118 4.461 4.340 0.005 0.000 0.223 43 R C 0.854 177.156 176.300 0.004 0.000 0.899 43 R CA -0.041 56.065 56.100 0.011 0.000 1.059 43 R CB 0.494 30.799 30.300 0.008 0.000 1.086 43 R HN 0.065 nan 8.270 nan 0.000 0.522 44 T N 0.551 115.107 114.554 0.003 0.000 2.849 44 T HA -0.003 4.350 4.350 0.005 0.000 0.284 44 T C -0.541 174.160 174.700 0.001 0.000 1.004 44 T CA -0.450 61.651 62.100 0.001 0.000 1.021 44 T CB 1.027 69.895 68.868 0.000 0.000 1.013 44 T HN -0.010 nan 8.240 nan 0.000 0.527 45 D N 1.097 121.497 120.400 -0.000 0.000 2.339 45 D HA 0.130 4.773 4.640 0.005 0.000 0.256 45 D C 1.253 177.553 176.300 0.000 0.000 1.214 45 D CA -0.118 53.882 54.000 -0.000 0.000 0.877 45 D CB 0.615 41.415 40.800 -0.001 0.000 1.111 45 D HN 0.448 nan 8.370 nan 0.000 0.478 46 R N 2.703 123.204 120.500 0.001 0.000 2.280 46 R HA 0.052 4.395 4.340 0.005 0.000 0.207 46 R C 1.669 177.970 176.300 0.000 0.000 1.043 46 R CA 0.771 56.871 56.100 0.001 0.000 1.006 46 R CB 0.153 30.454 30.300 0.002 0.000 0.885 46 R HN 0.462 nan 8.270 nan 0.000 0.467 47 G N 1.209 110.009 108.800 0.000 0.000 3.042 47 G HA2 -0.139 3.824 3.960 0.005 0.000 0.212 47 G HA3 -0.139 3.824 3.960 0.005 0.000 0.212 47 G C 0.262 175.161 174.900 -0.000 0.000 1.166 47 G CA -0.453 44.647 45.100 0.000 0.000 0.767 47 G HN 0.136 nan 8.290 nan 0.000 0.546 48 N N 1.396 120.096 118.700 -0.000 0.000 2.427 48 N HA 0.265 5.008 4.740 0.005 0.000 0.269 48 N C 1.514 177.024 175.510 -0.001 0.000 1.235 48 N CA 0.382 53.432 53.050 -0.001 0.000 0.934 48 N CB 1.243 39.730 38.487 -0.001 0.000 1.121 48 N HN 0.031 nan 8.380 nan 0.000 0.480 49 A N 4.348 127.167 122.820 -0.001 0.000 2.019 49 A HA -0.194 4.130 4.320 0.005 0.000 0.219 49 A C 1.702 179.286 177.584 -0.000 0.000 1.164 49 A CA 1.473 53.510 52.037 -0.000 0.000 0.644 49 A CB -0.577 18.423 19.000 -0.000 0.000 0.805 49 A HN 0.865 nan 8.150 nan 0.000 0.449 50 N N -0.028 118.672 118.700 -0.001 0.000 2.519 50 N HA -0.056 4.687 4.740 0.005 0.000 0.186 50 N C 1.243 176.753 175.510 -0.001 0.000 1.062 50 N CA 0.770 53.820 53.050 -0.001 0.000 0.910 50 N CB -0.401 38.085 38.487 -0.001 0.000 0.958 50 N HN 0.516 nan 8.380 nan 0.000 0.445 51 L N 0.587 121.810 121.223 -0.000 0.000 2.265 51 L HA -0.164 4.179 4.340 0.005 0.000 0.215 51 L C 2.426 179.297 176.870 0.000 0.000 1.117 51 L CA 0.953 55.793 54.840 -0.000 0.000 0.782 51 L CB -0.325 41.734 42.059 -0.000 0.000 0.914 51 L HN 0.355 nan 8.230 nan 0.000 0.441 52 E N 0.646 120.846 120.200 0.001 0.000 2.031 52 E HA -0.304 4.049 4.350 0.005 0.000 0.193 52 E C 2.298 178.899 176.600 0.002 0.000 0.994 52 E CA 1.370 57.771 56.400 0.001 0.000 0.800 52 E CB 0.074 29.774 29.700 0.001 0.000 0.752 52 E HN 0.193 nan 8.360 nan 0.000 0.447 53 R N 0.422 120.923 120.500 0.001 0.000 2.092 53 R HA -0.078 4.265 4.340 0.005 0.000 0.231 53 R C 2.214 178.515 176.300 0.001 0.000 1.119 53 R CA 1.401 57.501 56.100 0.001 0.000 0.970 53 R CB -0.794 29.506 30.300 0.000 0.000 0.864 53 R HN 0.142 nan 8.270 nan 0.000 0.440 54 V N 0.979 120.893 119.914 0.000 0.000 2.332 54 V HA -0.255 3.868 4.120 0.005 0.000 0.248 54 V C 2.363 178.458 176.094 0.002 0.000 1.055 54 V CA 2.030 64.330 62.300 0.000 0.000 1.038 54 V CB -1.023 30.800 31.823 -0.000 0.000 0.651 54 V HN 0.550 nan 8.190 nan 0.000 0.450 55 A N -0.438 122.383 122.820 0.002 0.000 1.902 55 A HA -0.259 4.065 4.320 0.005 0.000 0.217 55 A C 2.156 179.744 177.584 0.006 0.000 1.181 55 A CA 1.947 53.986 52.037 0.004 0.000 0.623 55 A CB -0.479 18.523 19.000 0.003 0.000 0.818 55 A HN 0.647 nan 8.150 nan 0.000 0.443 56 E N -0.734 119.469 120.200 0.006 0.000 2.058 56 E HA -0.249 4.104 4.350 0.005 0.000 0.194 56 E C 2.054 178.659 176.600 0.009 0.000 0.997 56 E CA 1.433 57.838 56.400 0.008 0.000 0.801 56 E CB -0.144 29.559 29.700 0.006 0.000 0.746 56 E HN 0.797 nan 8.360 nan 0.000 0.450 57 E N 1.206 121.410 120.200 0.006 0.000 2.077 57 E HA -0.169 4.184 4.350 0.005 0.000 0.193 57 E C 1.982 178.587 176.600 0.008 0.000 0.989 57 E CA 0.933 57.335 56.400 0.004 0.000 0.800 57 E CB -0.173 29.526 29.700 -0.001 0.000 0.746 57 E HN 0.187 nan 8.360 nan 0.000 0.452 58 L N 0.271 121.499 121.223 0.008 0.000 2.056 58 L HA -0.135 4.208 4.340 0.005 0.000 0.207 58 L C 2.253 179.134 176.870 0.019 0.000 1.078 58 L CA 1.641 56.488 54.840 0.012 0.000 0.749 58 L CB -0.461 41.603 42.059 0.009 0.000 0.901 58 L HN 0.230 nan 8.230 nan 0.000 0.433 59 N N -1.060 117.651 118.700 0.018 0.000 2.166 59 N HA -0.210 4.533 4.740 0.005 0.000 0.186 59 N C 2.035 177.565 175.510 0.033 0.000 1.019 59 N CA 1.333 54.397 53.050 0.023 0.000 0.856 59 N CB -0.043 38.454 38.487 0.018 0.000 0.993 59 N HN 0.143 nan 8.380 nan 0.000 0.426 60 S N 0.615 116.334 115.700 0.032 0.000 2.356 60 S HA -0.067 4.406 4.470 0.005 0.000 0.223 60 S C 1.859 176.498 174.600 0.066 0.000 1.032 60 S CA 0.894 59.120 58.200 0.044 0.000 1.005 60 S CB -0.278 62.939 63.200 0.028 0.000 0.867 60 S HN 0.223 nan 8.310 nan 0.000 0.449 61 I N 1.637 122.235 120.570 0.046 0.000 2.163 61 I HA -0.206 3.967 4.170 0.005 0.000 0.243 61 I C 2.805 178.979 176.117 0.095 0.000 1.085 61 I CA 1.256 62.590 61.300 0.057 0.000 1.347 61 I CB -0.539 37.475 38.000 0.024 0.000 1.044 61 I HN 0.397 nan 8.210 nan 0.000 0.408 62 A N 0.829 123.690 122.820 0.068 0.000 1.902 62 A HA -0.130 4.193 4.320 0.005 0.000 0.217 62 A C 2.444 180.074 177.584 0.076 0.000 1.181 62 A CA 1.883 53.958 52.037 0.064 0.000 0.623 62 A CB -1.455 17.570 19.000 0.041 0.000 0.818 62 A HN 0.473 nan 8.150 nan 0.000 0.443 63 G N -1.350 107.497 108.800 0.079 0.000 2.446 63 G HA2 -0.330 3.633 3.960 0.005 0.000 0.217 63 G HA3 -0.330 3.633 3.960 0.005 0.000 0.217 63 G C 1.619 176.583 174.900 0.107 0.000 1.168 63 G CA 1.232 46.377 45.100 0.075 0.000 0.771 63 G HN 0.721 nan 8.290 nan 0.000 0.551 64 H N 0.806 119.921 119.070 0.076 0.000 2.290 64 H HA -0.027 4.532 4.556 0.005 0.000 0.298 64 H C 2.675 178.117 175.328 0.189 0.000 1.087 64 H CA 1.650 57.780 56.048 0.136 0.000 1.291 64 H CB -0.221 29.576 29.762 0.059 0.000 1.369 64 H HN 0.283 nan 8.280 nan 0.000 0.492 65 L N 0.502 121.825 121.223 0.167 0.000 2.042 65 L HA -0.196 4.148 4.340 0.005 0.000 0.210 65 L C 2.642 179.546 176.870 0.056 0.000 1.076 65 L CA 1.596 56.501 54.840 0.108 0.000 0.749 65 L CB -0.486 41.633 42.059 0.102 0.000 0.893 65 L HN 0.344 nan 8.230 nan 0.000 0.432 66 E N -0.277 119.948 120.200 0.041 0.000 2.110 66 E HA -0.194 4.159 4.350 0.005 0.000 0.193 66 E C 1.995 178.577 176.600 -0.030 0.000 0.988 66 E CA 0.880 57.286 56.400 0.010 0.000 0.804 66 E CB 0.066 29.772 29.700 0.011 0.000 0.745 66 E HN 0.356 nan 8.360 nan 0.000 0.458 67 E N 0.112 120.275 120.200 -0.061 0.000 2.427 67 E HA -0.032 4.321 4.350 0.005 0.000 0.196 67 E C -0.076 176.295 176.600 -0.383 0.000 1.028 67 E CA 0.615 56.900 56.400 -0.192 0.000 0.864 67 E CB 0.052 29.625 29.700 -0.211 0.000 0.813 67 E HN 0.362 nan 8.360 nan 0.000 0.514 68 H N -0.167 118.800 119.070 -0.171 0.000 2.486 68 H HA 0.455 5.014 4.556 0.005 0.000 0.239 68 H C -0.332 174.954 175.328 -0.069 0.000 1.480 68 H CA -0.269 55.695 56.048 -0.140 0.000 1.324 68 H CB 0.572 30.207 29.762 -0.210 0.000 1.486 68 H HN -0.001 nan 8.280 nan 0.000 0.544 69 A N 3.123 125.934 122.820 -0.015 0.000 2.340 69 A HA 0.467 4.791 4.320 0.005 0.000 0.268 69 A C -1.663 175.929 177.584 0.012 0.000 1.100 69 A CA -1.293 50.743 52.037 -0.001 0.000 0.803 69 A CB 0.023 19.009 19.000 -0.022 0.000 1.043 69 A HN 0.436 nan 8.150 nan 0.000 0.488 70 P HA 0.394 nan 4.420 nan 0.000 0.279 70 P C 0.610 177.916 177.300 0.011 0.000 1.239 70 P CA 0.086 63.198 63.100 0.020 0.000 0.789 70 P CB 1.418 33.132 31.700 0.022 0.000 0.933 71 A N 2.924 125.751 122.820 0.012 0.000 1.902 71 A HA -0.030 4.293 4.320 0.005 0.000 0.217 71 A C 0.991 178.579 177.584 0.007 0.000 1.181 71 A CA 1.441 53.483 52.037 0.007 0.000 0.623 71 A CB -0.583 18.422 19.000 0.009 0.000 0.818 71 A HN 0.483 nan 8.150 nan 0.000 0.443 72 V N -0.368 119.553 119.914 0.011 0.000 2.407 72 V HA 0.681 4.805 4.120 0.005 0.000 0.291 72 V C -0.054 176.048 176.094 0.013 0.000 1.018 72 V CA -0.610 61.696 62.300 0.011 0.000 0.842 72 V CB 0.745 32.576 31.823 0.012 0.000 0.996 72 V HN 0.672 nan 8.190 nan 0.000 0.426 73 A N 5.338 128.165 122.820 0.011 0.000 2.401 73 A HA 0.532 4.855 4.320 0.005 0.000 0.259 73 A C 0.257 177.850 177.584 0.014 0.000 1.103 73 A CA -0.340 51.703 52.037 0.011 0.000 0.789 73 A CB 0.156 19.159 19.000 0.005 0.000 1.035 73 A HN 0.910 nan 8.150 nan 0.000 0.491 74 E N 1.608 121.820 120.200 0.019 0.000 2.373 74 E HA 0.121 4.474 4.350 0.005 0.000 0.267 74 E C 0.057 176.670 176.600 0.021 0.000 1.032 74 E CA -0.203 56.212 56.400 0.025 0.000 0.889 74 E CB 0.732 30.452 29.700 0.034 0.000 0.984 74 E HN 0.542 nan 8.360 nan 0.000 0.425 75 R N 1.823 122.339 120.500 0.027 0.000 2.738 75 R HA 0.151 4.494 4.340 0.005 0.000 0.268 75 R C -0.148 176.170 176.300 0.031 0.000 1.062 75 R CA -0.067 56.049 56.100 0.026 0.000 1.158 75 R CB 0.363 30.684 30.300 0.036 0.000 1.046 75 R HN 0.384 nan 8.270 nan 0.000 0.493 76 L N 3.886 125.116 121.223 0.012 0.000 2.275 76 L HA 0.313 4.656 4.340 0.005 0.000 0.288 76 L C 0.204 177.131 176.870 0.096 0.000 1.046 76 L CA -0.624 54.223 54.840 0.010 0.000 0.805 76 L CB 1.111 43.083 42.059 -0.145 0.000 1.193 76 L HN 0.347 nan 8.230 nan 0.000 0.426 77 I N 2.410 123.082 120.570 0.172 0.000 2.436 77 I HA 0.071 4.244 4.170 0.005 0.000 0.289 77 I C 0.365 176.591 176.117 0.181 0.000 1.083 77 I CA 0.186 61.564 61.300 0.130 0.000 1.372 77 I CB 0.486 38.532 38.000 0.077 0.000 1.408 77 I HN 0.599 nan 8.210 nan 0.000 0.516 81 N N 0.773 119.568 118.700 0.159 0.000 2.204 81 N HA 0.251 4.994 4.740 0.005 0.000 0.219 81 N C 1.371 176.896 175.510 0.024 0.000 1.151 81 N CA 0.959 54.070 53.050 0.101 0.000 0.867 81 N CB 0.589 39.145 38.487 0.115 0.000 1.043 81 N HN 0.120 nan 8.380 nan 0.000 0.516 82 G N 1.526 110.294 108.800 -0.053 0.000 2.136 82 G HA2 -0.230 3.733 3.960 0.005 0.000 0.242 82 G HA3 -0.230 3.733 3.960 0.005 0.000 0.242 82 G C 0.396 175.137 174.900 -0.264 0.000 0.989 82 G CA 0.185 45.216 45.100 -0.116 0.000 0.682 82 G HN 0.531 nan 8.290 nan 0.000 0.522 83 E N -0.078 119.965 120.200 -0.262 0.000 2.489 83 E HA 0.418 4.772 4.350 0.005 0.000 0.193 83 E C 1.461 177.731 176.600 -0.551 0.000 1.057 83 E CA 0.458 56.685 56.400 -0.289 0.000 0.866 83 E CB 0.334 30.003 29.700 -0.051 0.000 0.916 83 E HN 1.528 nan 8.360 nan 0.000 0.500 84 G N 0.369 108.797 108.800 -0.620 0.000 2.434 84 G HA2 -0.193 3.771 3.960 0.005 0.000 0.671 84 G HA3 -0.193 3.771 3.960 0.005 0.000 0.671 84 G C -0.597 174.155 174.900 -0.247 0.000 1.280 84 G CA -0.787 44.066 45.100 -0.412 0.000 0.975 84 G HN 0.009 nan 8.290 nan 0.000 0.510 85 V N 1.711 121.533 119.914 -0.154 0.000 2.572 85 V HA 0.469 4.593 4.120 0.005 0.000 0.291 85 V C 1.661 177.688 176.094 -0.112 0.000 1.039 85 V CA 0.461 62.663 62.300 -0.164 0.000 1.055 85 V CB 0.779 32.541 31.823 -0.100 0.000 0.969 85 V HN 1.455 nan 8.190 nan 0.000 0.482 86 T N 2.793 117.258 114.554 -0.149 0.000 2.855 86 T HA 0.172 4.525 4.350 0.005 0.000 0.314 86 T C 0.673 175.338 174.700 -0.058 0.000 1.077 86 T CA -0.172 61.874 62.100 -0.090 0.000 1.095 86 T CB 0.913 69.659 68.868 -0.203 0.000 0.987 86 T HN 0.686 nan 8.240 nan 0.000 0.546 87 R N -0.443 120.049 120.500 -0.013 0.000 2.531 87 R HA 0.107 4.450 4.340 0.005 0.000 0.316 87 R C 1.145 177.470 176.300 0.040 0.000 0.955 87 R CA -0.210 55.902 56.100 0.020 0.000 1.120 87 R CB 0.271 30.616 30.300 0.074 0.000 1.361 87 R HN 0.956 nan 8.270 nan 0.000 0.534 88 H N -1.441 117.663 119.070 0.056 0.000 3.058 88 H HA 0.122 4.682 4.556 0.006 0.000 0.266 88 H C -0.557 174.806 175.328 0.057 0.000 1.135 88 H CA -0.498 55.583 56.048 0.055 0.000 1.174 88 H CB 0.316 30.119 29.762 0.068 0.000 1.581 88 H HN 0.121 nan 8.280 nan 0.000 0.553 89 D N 2.768 122.977 120.400 -0.318 0.000 2.344 89 D HA 0.043 4.686 4.640 0.005 0.000 0.244 89 D C -1.832 174.405 176.300 -0.105 0.000 1.134 89 D CA -1.622 52.255 54.000 -0.205 0.000 0.930 89 D CB 2.232 42.882 40.800 -0.249 0.000 1.175 89 D HN 0.052 nan 8.370 nan 0.000 0.437 90 P HA -0.004 nan 4.420 nan 0.000 0.253 90 P C 0.941 178.201 177.300 -0.066 0.000 1.281 90 P CA 0.092 63.178 63.100 -0.023 0.000 0.792 90 P CB 0.342 32.057 31.700 0.025 0.000 1.193 91 V N -0.348 119.439 119.914 -0.212 0.000 3.013 91 V HA 0.013 4.136 4.120 0.005 0.000 0.238 91 V C 2.269 178.237 176.094 -0.209 0.000 1.161 91 V CA 1.996 64.154 62.300 -0.236 0.000 1.170 91 V CB -0.546 31.046 31.823 -0.386 0.000 0.917 91 V HN 0.260 nan 8.190 nan 0.000 0.478 92 T N -2.091 112.306 114.554 -0.262 0.000 3.004 92 T HA 0.258 4.611 4.350 0.005 0.000 0.266 92 T C 1.082 175.728 174.700 -0.089 0.000 0.986 92 T CA 0.517 62.529 62.100 -0.146 0.000 0.902 92 T CB 0.210 69.012 68.868 -0.111 0.000 1.118 92 T HN 0.378 nan 8.240 nan 0.000 0.522 93 G N 3.162 111.909 108.800 -0.089 0.000 2.335 93 G HA2 0.422 4.385 3.960 0.005 0.000 0.268 93 G HA3 0.422 4.385 3.960 0.005 0.000 0.268 93 G C -1.517 173.380 174.900 -0.004 0.000 1.228 93 G CA -0.961 44.119 45.100 -0.034 0.000 0.968 93 G HN 0.159 nan 8.290 nan 0.000 0.459 94 P HA -0.034 nan 4.420 nan 0.000 0.220 94 P C 1.062 178.376 177.300 0.024 0.000 1.148 94 P CA 0.995 64.103 63.100 0.012 0.000 0.803 94 P CB 0.458 32.166 31.700 0.013 0.000 0.782 95 E N -1.636 118.584 120.200 0.034 0.000 2.444 95 E HA 0.059 4.412 4.350 0.005 0.000 0.191 95 E C 0.247 176.873 176.600 0.045 0.000 1.041 95 E CA -0.066 56.358 56.400 0.040 0.000 0.883 95 E CB -0.469 29.259 29.700 0.047 0.000 1.024 95 E HN 0.045 nan 8.360 nan 0.000 0.470 96 N N 0.484 119.209 118.700 0.041 0.000 2.546 96 N HA 0.190 4.933 4.740 0.005 0.000 0.238 96 N C 0.157 175.692 175.510 0.042 0.000 0.984 96 N CA -0.156 52.921 53.050 0.045 0.000 0.935 96 N CB 1.236 39.749 38.487 0.045 0.000 1.122 96 N HN 0.036 nan 8.380 nan 0.000 0.510 97 A N 3.464 126.309 122.820 0.041 0.000 2.172 97 A HA -0.049 4.274 4.320 0.005 0.000 0.216 97 A C 1.673 179.290 177.584 0.054 0.000 1.154 97 A CA 0.669 52.732 52.037 0.043 0.000 0.701 97 A CB -0.124 18.894 19.000 0.031 0.000 0.789 97 A HN 0.601 nan 8.150 nan 0.000 0.465 98 L N -0.608 120.647 121.223 0.053 0.000 2.217 98 L HA 0.087 4.430 4.340 0.005 0.000 0.211 98 L C 1.672 178.638 176.870 0.161 0.000 1.107 98 L CA 1.050 55.934 54.840 0.073 0.000 0.783 98 L CB -0.719 41.370 42.059 0.052 0.000 0.919 98 L HN 0.343 nan 8.230 nan 0.000 0.442 99 A N -0.590 122.291 122.820 0.102 0.000 2.401 99 A HA 0.354 4.677 4.320 0.005 0.000 0.259 99 A C -1.385 176.254 177.584 0.093 0.000 1.103 99 A CA -0.984 51.093 52.037 0.067 0.000 0.789 99 A CB -0.051 18.943 19.000 -0.009 0.000 1.035 99 A HN 0.057 nan 8.150 nan 0.000 0.491 100 P HA -0.113 nan 4.420 nan 0.000 0.217 100 P C -1.906 175.401 177.300 0.012 0.000 1.158 100 P CA 1.534 64.614 63.100 -0.034 0.000 0.887 100 P CB -0.937 30.628 31.700 -0.225 0.000 0.792 101 P HA 0.133 nan 4.420 nan 0.000 0.287 101 P C -0.723 176.539 177.300 -0.063 0.000 1.270 101 P CA -0.268 62.807 63.100 -0.042 0.000 0.844 101 P CB 1.117 32.801 31.700 -0.028 0.000 1.068 102 V N 2.131 121.996 119.914 -0.081 0.000 2.498 102 V HA 0.169 4.292 4.120 0.005 0.000 0.279 102 V C 0.516 176.577 176.094 -0.056 0.000 1.048 102 V CA -0.451 61.806 62.300 -0.073 0.000 0.967 102 V CB 1.350 33.130 31.823 -0.072 0.000 0.988 102 V HN 0.252 nan 8.190 nan 0.000 0.473 103 V N 6.732 126.615 119.914 -0.052 0.000 2.427 103 V HA 0.510 4.633 4.120 0.005 0.000 0.286 103 V C -0.126 175.929 176.094 -0.065 0.000 1.034 103 V CA -0.394 61.875 62.300 -0.053 0.000 0.893 103 V CB 1.440 33.234 31.823 -0.048 0.000 0.982 103 V HN 0.630 nan 8.190 nan 0.000 0.452 104 L N 5.057 126.232 121.223 -0.079 0.000 2.381 104 L HA 0.682 5.025 4.340 0.005 0.000 0.268 104 L C -0.182 176.585 176.870 -0.172 0.000 0.997 104 L CA -0.541 54.230 54.840 -0.114 0.000 0.818 104 L CB 2.195 44.191 42.059 -0.105 0.000 1.310 104 L HN 0.783 nan 8.230 nan 0.000 0.416 105 E N 1.144 121.212 120.200 -0.219 0.000 2.277 105 E HA 0.683 5.037 4.350 0.005 0.000 0.266 105 E C -0.589 175.693 176.600 -0.530 0.000 0.901 105 E CA -1.003 55.207 56.400 -0.318 0.000 0.782 105 E CB 2.264 31.831 29.700 -0.222 0.000 1.228 105 E HN 0.588 nan 8.360 nan 0.000 0.424 106 G N 2.304 110.543 108.800 -0.936 0.000 2.356 106 G HA2 0.501 4.464 3.960 0.005 0.000 0.298 106 G HA3 0.501 4.464 3.960 0.005 0.000 0.298 106 G C -0.412 174.088 174.900 -0.668 0.000 1.145 106 G CA -0.730 43.341 45.100 -1.716 0.000 0.850 106 G HN 0.403 nan 8.290 nan 0.000 0.487 107 L N 1.243 122.406 121.223 -0.101 0.000 2.313 107 L HA 0.309 4.653 4.340 0.005 0.000 0.268 107 L C 1.828 178.991 176.870 0.488 0.000 1.010 107 L CA -0.856 54.098 54.840 0.191 0.000 0.814 107 L CB 1.974 44.077 42.059 0.073 0.000 1.304 107 L HN 0.686 nan 8.230 nan 0.000 0.441 108 S N -0.742 115.148 115.700 0.317 0.000 2.419 108 S HA -0.187 4.286 4.470 0.005 0.000 0.235 108 S C 1.054 175.809 174.600 0.258 0.000 1.019 108 S CA 1.271 59.647 58.200 0.294 0.000 0.982 108 S CB -0.506 62.799 63.200 0.176 0.000 0.789 108 S HN 0.868 nan 8.310 nan 0.000 0.490 109 D N 0.471 120.970 120.400 0.166 0.000 2.349 109 D HA 0.256 4.899 4.640 0.005 0.000 0.224 109 D C 1.415 177.656 176.300 -0.098 0.000 1.029 109 D CA 0.673 54.704 54.000 0.053 0.000 0.879 109 D CB -0.543 40.275 40.800 0.029 0.000 0.906 109 D HN 0.591 nan 8.370 nan 0.000 0.528 110 G N 0.033 108.796 108.800 -0.062 0.000 2.213 110 G HA2 -0.271 3.692 3.960 0.005 0.000 0.226 110 G HA3 -0.271 3.692 3.960 0.005 0.000 0.226 110 G C 0.449 175.412 174.900 0.104 0.000 0.992 110 G CA 0.285 45.195 45.100 -0.317 0.000 0.632 110 G HN 0.813 nan 8.290 nan 0.000 0.511 111 S N -0.539 115.226 115.700 0.108 0.000 2.614 111 S HA 0.719 5.192 4.470 0.005 0.000 0.265 111 S C 0.091 174.710 174.600 0.032 0.000 1.303 111 S CA -0.029 58.208 58.200 0.062 0.000 1.000 111 S CB 2.471 65.675 63.200 0.007 0.000 0.935 111 S HN 1.074 nan 8.310 nan 0.000 0.551 112 V N 1.683 121.559 119.914 -0.064 0.000 2.680 112 V HA 0.722 4.845 4.120 0.005 0.000 0.309 112 V C 0.003 176.019 176.094 -0.131 0.000 1.052 112 V CA -0.805 61.378 62.300 -0.195 0.000 0.908 112 V CB 1.834 33.553 31.823 -0.174 0.000 1.001 112 V HN 1.003 nan 8.190 nan 0.000 0.431 113 R N 1.936 122.345 120.500 -0.152 0.000 2.626 113 R HA 0.752 5.096 4.340 0.005 0.000 0.274 113 R C -0.717 175.524 176.300 -0.098 0.000 1.031 113 R CA -0.217 55.823 56.100 -0.100 0.000 0.898 113 R CB 2.360 32.610 30.300 -0.083 0.000 1.222 113 R HN 0.949 nan 8.270 nan 0.000 0.455 114 G N 0.650 109.408 108.800 -0.071 0.000 2.660 114 G HA2 0.492 4.455 3.960 0.005 0.000 0.290 114 G HA3 0.492 4.455 3.960 0.005 0.000 0.290 114 G C -1.555 173.315 174.900 -0.050 0.000 1.432 114 G CA -0.374 44.688 45.100 -0.064 0.000 0.807 114 G HN 0.408 nan 8.290 nan 0.000 0.485 115 T N -0.280 114.246 114.554 -0.047 0.000 2.861 115 T HA 0.659 5.012 4.350 0.005 0.000 0.287 115 T C -1.215 173.458 174.700 -0.045 0.000 1.003 115 T CA -0.496 61.580 62.100 -0.040 0.000 0.977 115 T CB 1.793 70.642 68.868 -0.032 0.000 0.996 115 T HN 0.873 nan 8.240 nan 0.000 0.448 116 V N 2.810 122.693 119.914 -0.051 0.000 2.760 116 V HA 0.652 4.775 4.120 0.005 0.000 0.309 116 V C -0.837 175.221 176.094 -0.060 0.000 1.077 116 V CA -0.372 61.888 62.300 -0.065 0.000 0.910 116 V CB 2.478 34.240 31.823 -0.101 0.000 1.008 116 V HN 0.958 nan 8.190 nan 0.000 0.424 117 T N 7.976 122.503 114.554 -0.046 0.000 2.756 117 T HA 0.572 4.925 4.350 0.005 0.000 0.290 117 T C -0.299 174.377 174.700 -0.040 0.000 0.985 117 T CA -0.087 61.998 62.100 -0.024 0.000 0.955 117 T CB 0.576 69.456 68.868 0.020 0.000 0.930 117 T HN 0.492 nan 8.240 nan 0.000 0.451 118 L N 3.383 124.556 121.223 -0.083 0.000 2.360 118 L HA 0.643 4.987 4.340 0.005 0.000 0.271 118 L C 1.100 177.958 176.870 -0.019 0.000 1.057 118 L CA -0.776 53.999 54.840 -0.107 0.000 0.803 118 L CB 1.447 43.388 42.059 -0.197 0.000 1.207 118 L HN 0.673 nan 8.230 nan 0.000 0.445 119 T N -2.511 112.151 114.554 0.181 0.000 2.905 119 T HA 0.406 4.760 4.350 0.005 0.000 0.283 119 T C 1.176 176.022 174.700 0.243 0.000 1.031 119 T CA -0.765 61.498 62.100 0.272 0.000 1.002 119 T CB 1.195 70.245 68.868 0.303 0.000 1.200 119 T HN 0.569 nan 8.240 nan 0.000 0.560 120 I N -2.250 118.476 120.570 0.260 0.000 2.567 120 I HA 0.111 4.284 4.170 0.005 0.000 0.257 120 I C -1.157 174.982 176.117 0.036 0.000 1.184 120 I CA 0.317 61.715 61.300 0.163 0.000 1.451 120 I CB -1.920 36.202 38.000 0.203 0.000 1.089 120 I HN 0.356 nan 8.210 nan 0.000 0.441 121 P HA -0.139 nan 4.420 nan 0.000 0.222 121 P C 0.910 177.984 177.300 -0.377 0.000 1.147 121 P CA 1.512 64.444 63.100 -0.281 0.000 0.790 121 P CB -0.207 31.201 31.700 -0.487 0.000 0.780 122 Y N -1.150 119.156 120.300 0.010 0.000 2.471 122 Y HA 0.146 4.699 4.550 0.005 0.000 0.286 122 Y C 1.314 177.238 175.900 0.039 0.000 1.188 122 Y CA -0.196 57.910 58.100 0.009 0.000 1.286 122 Y CB -0.849 37.606 38.460 -0.009 0.000 1.072 122 Y HN 0.025 nan 8.280 nan 0.000 0.517 123 Q N 0.489 120.354 119.800 0.110 0.000 2.332 123 Q HA 0.350 4.693 4.340 0.005 0.000 0.263 123 Q C 0.755 176.845 176.000 0.151 0.000 0.979 123 Q CA 0.340 56.200 55.803 0.096 0.000 0.885 123 Q CB 0.999 29.774 28.738 0.062 0.000 1.218 123 Q HN 0.480 nan 8.270 nan 0.000 0.405 124 G N 3.758 112.626 108.800 0.114 0.000 2.487 124 G HA2 0.290 4.253 3.960 0.005 0.000 0.212 124 G HA3 0.290 4.253 3.960 0.005 0.000 0.212 124 G C -2.213 172.673 174.900 -0.024 0.000 1.988 124 G CA -0.335 44.763 45.100 -0.003 0.000 0.724 124 G HN 0.569 nan 8.290 nan 0.000 0.755 125 P HA 0.310 nan 4.420 nan 0.000 0.271 125 P C -2.542 174.814 177.300 0.092 0.000 1.216 125 P CA -1.035 62.060 63.100 -0.009 0.000 0.776 125 P CB 0.631 32.289 31.700 -0.070 0.000 0.881 126 P HA -0.026 nan 4.420 nan 0.000 0.260 126 P C 1.050 178.480 177.300 0.217 0.000 1.172 126 P CA 1.607 64.784 63.100 0.128 0.000 0.760 126 P CB -0.079 31.682 31.700 0.101 0.000 0.773 127 G N 1.408 110.278 108.800 0.117 0.000 2.184 127 G HA2 -0.230 3.734 3.960 0.005 0.000 0.264 127 G HA3 -0.230 3.734 3.960 0.005 0.000 0.264 127 G C -0.048 174.597 174.900 -0.426 0.000 0.975 127 G CA 0.090 45.163 45.100 -0.046 0.000 0.642 127 G HN 0.682 nan 8.290 nan 0.000 0.536 128 H N -1.827 117.198 119.070 -0.074 0.000 2.865 128 H HA 0.616 5.176 4.556 0.006 0.000 0.372 128 H C -0.033 175.261 175.328 -0.056 0.000 1.173 128 H CA -0.611 55.392 56.048 -0.076 0.000 1.147 128 H CB 1.849 31.589 29.762 -0.038 0.000 1.805 128 H HN 0.183 nan 8.280 nan 0.000 0.553 129 V N 2.385 122.348 119.914 0.082 0.000 2.572 129 V HA -0.043 4.080 4.120 0.005 0.000 0.291 129 V C 0.737 176.919 176.094 0.146 0.000 1.039 129 V CA -0.179 62.179 62.300 0.097 0.000 1.055 129 V CB 0.160 32.030 31.823 0.078 0.000 0.969 129 V HN 0.722 nan 8.190 nan 0.000 0.482 130 H N 3.635 122.749 119.070 0.074 0.000 3.125 130 H HA -0.033 4.527 4.556 0.006 0.000 0.310 130 H C 1.440 176.807 175.328 0.064 0.000 0.980 130 H CA 0.903 56.983 56.048 0.052 0.000 1.422 130 H CB 1.180 30.974 29.762 0.055 0.000 1.432 130 H HN 0.805 nan 8.280 nan 0.000 0.577 131 G N 3.709 112.529 108.800 0.034 0.000 2.475 131 G HA2 -0.285 3.678 3.960 0.005 0.000 0.220 131 G HA3 -0.285 3.678 3.960 0.005 0.000 0.220 131 G C 1.681 176.778 174.900 0.327 0.000 1.125 131 G CA 0.636 45.788 45.100 0.087 0.000 0.755 131 G HN 0.709 nan 8.290 nan 0.000 0.565 132 G N 0.088 109.193 108.800 0.508 0.000 2.422 132 G HA2 -0.067 3.896 3.960 0.005 0.000 0.218 132 G HA3 -0.067 3.896 3.960 0.005 0.000 0.218 132 G C 1.717 176.725 174.900 0.179 0.000 1.140 132 G CA 1.021 46.293 45.100 0.286 0.000 0.775 132 G HN 0.330 nan 8.290 nan 0.000 0.545 133 V N 0.900 120.931 119.914 0.195 0.000 2.358 133 V HA -0.149 3.974 4.120 0.005 0.000 0.246 133 V C 3.079 179.258 176.094 0.142 0.000 1.047 133 V CA 2.078 64.468 62.300 0.149 0.000 1.035 133 V CB -0.364 31.579 31.823 0.201 0.000 0.658 133 V HN 0.346 nan 8.190 nan 0.000 0.452 134 S N 0.186 115.998 115.700 0.186 0.000 2.370 134 S HA -0.217 4.256 4.470 0.005 0.000 0.226 134 S C 2.208 176.884 174.600 0.127 0.000 1.033 134 S CA 1.545 59.837 58.200 0.153 0.000 1.011 134 S CB -0.462 62.871 63.200 0.223 0.000 0.852 134 S HN 0.661 nan 8.310 nan 0.000 0.457 135 A N 1.228 124.155 122.820 0.177 0.000 1.902 135 A HA -0.046 4.277 4.320 0.005 0.000 0.217 135 A C 2.128 179.780 177.584 0.113 0.000 1.181 135 A CA 1.497 53.616 52.037 0.137 0.000 0.623 135 A CB -0.697 18.410 19.000 0.179 0.000 0.818 135 A HN 0.454 nan 8.150 nan 0.000 0.443 136 L N -0.030 121.260 121.223 0.112 0.000 2.017 136 L HA -0.120 4.223 4.340 0.005 0.000 0.208 136 L C 2.241 179.183 176.870 0.120 0.000 1.073 136 L CA 1.804 56.708 54.840 0.107 0.000 0.745 136 L CB -0.539 41.572 42.059 0.086 0.000 0.894 136 L HN 0.391 nan 8.230 nan 0.000 0.432 137 L N -1.079 120.197 121.223 0.088 0.000 2.017 137 L HA -0.238 4.105 4.340 0.005 0.000 0.208 137 L C 2.643 179.578 176.870 0.108 0.000 1.073 137 L CA 1.522 56.406 54.840 0.075 0.000 0.745 137 L CB -0.737 41.333 42.059 0.019 0.000 0.894 137 L HN 0.339 nan 8.230 nan 0.000 0.432 138 L N -0.209 121.067 121.223 0.088 0.000 2.056 138 L HA -0.243 4.100 4.340 0.005 0.000 0.207 138 L C 2.266 179.213 176.870 0.128 0.000 1.078 138 L CA 1.480 56.369 54.840 0.081 0.000 0.749 138 L CB -0.501 41.585 42.059 0.044 0.000 0.901 138 L HN 0.317 nan 8.230 nan 0.000 0.433 139 D N -0.710 119.783 120.400 0.156 0.000 2.103 139 D HA -0.315 4.328 4.640 0.005 0.000 0.190 139 D C 2.104 178.565 176.300 0.267 0.000 0.997 139 D CA 1.774 55.904 54.000 0.217 0.000 0.833 139 D CB 0.042 40.960 40.800 0.195 0.000 0.961 139 D HN 0.305 nan 8.370 nan 0.000 0.447 140 H N -0.811 118.364 119.070 0.175 0.000 2.319 140 H HA -0.086 4.473 4.556 0.005 0.000 0.299 140 H C 2.095 177.462 175.328 0.065 0.000 1.092 140 H CA 1.992 58.134 56.048 0.156 0.000 1.302 140 H CB -0.369 29.455 29.762 0.103 0.000 1.373 140 H HN 0.084 nan 8.280 nan 0.000 0.497 141 V N 0.722 120.697 119.914 0.101 0.000 2.324 141 V HA -0.302 3.821 4.120 0.005 0.000 0.250 141 V C 2.642 178.704 176.094 -0.053 0.000 1.060 141 V CA 1.952 64.255 62.300 0.005 0.000 1.042 141 V CB -0.680 31.159 31.823 0.028 0.000 0.650 141 V HN 0.427 nan 8.190 nan 0.000 0.450 142 L N 0.285 121.515 121.223 0.012 0.000 2.046 142 L HA -0.102 4.241 4.340 0.005 0.000 0.208 142 L C 2.697 179.438 176.870 -0.214 0.000 1.077 142 L CA 1.760 56.593 54.840 -0.012 0.000 0.747 142 L CB -1.322 40.873 42.059 0.227 0.000 0.896 142 L HN 0.483 nan 8.230 nan 0.000 0.432 143 G N -0.164 108.519 108.800 -0.194 0.000 2.440 143 G HA2 -0.200 3.763 3.960 0.005 0.000 0.218 143 G HA3 -0.200 3.763 3.960 0.005 0.000 0.218 143 G C 1.590 176.216 174.900 -0.456 0.000 1.154 143 G CA 0.992 45.854 45.100 -0.397 0.000 0.767 143 G HN 0.207 nan 8.290 nan 0.000 0.552 144 V N 1.411 121.087 119.914 -0.398 0.000 2.358 144 V HA -0.058 4.065 4.120 0.005 0.000 0.246 144 V C 3.301 179.312 176.094 -0.138 0.000 1.047 144 V CA 1.825 63.956 62.300 -0.281 0.000 1.035 144 V CB -0.774 30.914 31.823 -0.225 0.000 0.658 144 V HN 0.471 nan 8.190 nan 0.000 0.452 145 A N 0.607 123.353 122.820 -0.122 0.000 1.940 145 A HA -0.238 4.085 4.320 0.005 0.000 0.219 145 A C 2.069 179.620 177.584 -0.055 0.000 1.176 145 A CA 2.085 54.101 52.037 -0.035 0.000 0.631 145 A CB -0.662 18.306 19.000 -0.053 0.000 0.814 145 A HN 0.588 nan 8.150 nan 0.000 0.446 146 N N 0.539 119.122 118.700 -0.195 0.000 2.120 146 N HA -0.109 4.634 4.740 0.005 0.000 0.188 146 N C 1.911 177.345 175.510 -0.128 0.000 1.024 146 N CA 1.609 54.528 53.050 -0.218 0.000 0.852 146 N CB -0.673 37.568 38.487 -0.411 0.000 1.003 146 N HN 0.469 nan 8.380 nan 0.000 0.424 147 A N 1.016 123.752 122.820 -0.139 0.000 1.883 147 A HA -0.175 4.148 4.320 0.005 0.000 0.217 147 A C 2.060 179.693 177.584 0.082 0.000 1.186 147 A CA 1.219 53.210 52.037 -0.076 0.000 0.624 147 A CB -1.206 17.715 19.000 -0.132 0.000 0.822 147 A HN 0.625 nan 8.150 nan 0.000 0.444 148 W N 0.716 121.974 121.300 -0.071 0.000 2.425 148 W HA -0.065 4.598 4.660 0.004 0.000 0.277 148 W C 1.655 178.259 176.519 0.141 0.000 1.231 148 W CA 1.026 58.383 57.345 0.020 0.000 1.248 148 W CB -0.046 29.406 29.460 -0.013 0.000 1.117 148 W HN 0.372 nan 8.180 nan 0.000 0.568 149 G N -0.111 108.723 108.800 0.055 0.000 3.088 149 G HA2 0.209 4.172 3.960 0.005 0.000 0.212 149 G HA3 0.209 4.172 3.960 0.005 0.000 0.212 149 G C 1.108 176.068 174.900 0.100 0.000 1.173 149 G CA 0.320 45.428 45.100 0.014 0.000 0.779 149 G HN 0.461 nan 8.290 nan 0.000 0.540 150 G N -0.353 108.471 108.800 0.040 0.000 2.160 150 G HA2 -0.242 3.721 3.960 0.005 0.000 0.251 150 G HA3 -0.242 3.721 3.960 0.005 0.000 0.251 150 G C 0.303 175.206 174.900 0.005 0.000 1.008 150 G CA 0.448 45.557 45.100 0.016 0.000 0.724 150 G HN 0.459 nan 8.290 nan 0.000 0.514 151 K N -0.555 119.833 120.400 -0.021 0.000 2.350 151 K HA 0.915 5.238 4.320 0.005 0.000 0.241 151 K C -0.269 176.289 176.600 -0.070 0.000 0.994 151 K CA -0.076 56.191 56.287 -0.034 0.000 0.839 151 K CB 2.233 34.711 32.500 -0.036 0.000 1.244 151 K HN 0.938 nan 8.250 nan 0.000 0.443 152 A N 0.126 122.920 122.820 -0.043 0.000 2.427 152 A HA 0.809 5.132 4.320 0.005 0.000 0.298 152 A C -0.549 177.054 177.584 0.032 0.000 1.036 152 A CA -0.239 51.776 52.037 -0.038 0.000 0.701 152 A CB 1.869 20.862 19.000 -0.011 0.000 1.250 152 A HN 0.672 nan 8.150 nan 0.000 0.412 156 A N 2.235 124.878 122.820 -0.295 0.000 1.999 156 A HA 0.602 4.925 4.320 0.005 0.000 0.200 156 A C 0.488 177.970 177.584 -0.171 0.000 1.363 156 A CA 0.551 52.485 52.037 -0.171 0.000 0.844 156 A CB 0.359 19.289 19.000 -0.116 0.000 0.954 156 A HN 0.648 nan 8.150 nan 0.000 0.481 157 Q N -1.170 118.488 119.800 -0.237 0.000 2.320 157 Q HA 0.616 4.959 4.340 0.005 0.000 0.272 157 Q C -2.141 173.744 176.000 -0.192 0.000 1.023 157 Q CA -0.337 55.368 55.803 -0.164 0.000 0.855 157 Q CB 2.723 31.397 28.738 -0.107 0.000 1.367 157 Q HN 0.312 nan 8.270 nan 0.000 0.406 158 L N 1.031 122.185 121.223 -0.116 0.000 2.381 158 L HA 0.644 4.987 4.340 0.005 0.000 0.274 158 L C -1.357 175.492 176.870 -0.035 0.000 0.988 158 L CA 0.019 54.812 54.840 -0.078 0.000 0.824 158 L CB 2.325 44.356 42.059 -0.048 0.000 1.263 158 L HN 0.558 nan 8.230 nan 0.000 0.410 159 S N 2.266 117.952 115.700 -0.023 0.000 2.594 159 S HA 0.604 5.077 4.470 0.005 0.000 0.322 159 S C -0.608 173.980 174.600 -0.021 0.000 1.085 159 S CA -0.564 57.629 58.200 -0.011 0.000 1.116 159 S CB 1.101 64.295 63.200 -0.009 0.000 0.979 159 S HN 0.638 nan 8.310 nan 0.000 0.465 160 T N 4.152 118.692 114.554 -0.024 0.000 2.794 160 T HA 0.486 4.840 4.350 0.005 0.000 0.280 160 T C -0.024 174.559 174.700 -0.194 0.000 0.987 160 T CA -0.752 61.271 62.100 -0.129 0.000 0.993 160 T CB 0.868 69.660 68.868 -0.128 0.000 0.939 160 T HN 0.365 nan 8.240 nan 0.000 0.449 161 R N 1.852 122.153 120.500 -0.332 0.000 2.562 161 R HA 0.454 4.797 4.340 0.005 0.000 0.298 161 R C -1.349 174.529 176.300 -0.703 0.000 0.961 161 R CA -0.786 55.097 56.100 -0.362 0.000 0.881 161 R CB 1.711 31.856 30.300 -0.258 0.000 1.159 161 R HN 0.611 nan 8.270 nan 0.000 0.450 162 Y N 2.270 122.333 120.300 -0.396 0.000 2.334 162 Y HA 0.278 4.830 4.550 0.003 0.000 0.336 162 Y C 1.113 176.797 175.900 -0.361 0.000 0.960 162 Y CA -0.497 57.432 58.100 -0.286 0.000 1.164 162 Y CB 1.229 39.609 38.460 -0.132 0.000 1.155 162 Y HN 0.613 nan 8.280 nan 0.000 0.478 163 H N 2.129 121.251 119.070 0.087 0.000 2.481 163 H HA 0.364 4.921 4.556 0.001 0.000 0.291 163 H C 0.101 175.457 175.328 0.047 0.000 1.009 163 H CA 0.422 56.499 56.048 0.049 0.000 1.282 163 H CB 0.882 30.653 29.762 0.014 0.000 1.457 163 H HN 0.462 nan 8.280 nan 0.000 0.525 164 R N 0.641 121.247 120.500 0.176 0.000 2.698 164 R HA 0.343 4.687 4.340 0.005 0.000 0.275 164 R C -2.906 173.451 176.300 0.095 0.000 1.001 164 R CA -1.982 54.182 56.100 0.107 0.000 0.896 164 R CB 1.761 32.120 30.300 0.098 0.000 1.218 164 R HN -0.046 nan 8.270 nan 0.000 0.462 165 P HA -0.064 nan 4.420 nan 0.000 0.264 165 P C -0.759 176.645 177.300 0.173 0.000 1.179 165 P CA 0.515 63.630 63.100 0.025 0.000 0.763 165 P CB 0.426 32.058 31.700 -0.113 0.000 0.806 166 T N 5.582 120.272 114.554 0.226 0.000 2.801 166 T HA 0.375 4.729 4.350 0.005 0.000 0.306 166 T C -2.355 172.449 174.700 0.174 0.000 1.020 166 T CA -1.577 60.630 62.100 0.179 0.000 0.948 166 T CB 0.694 69.644 68.868 0.137 0.000 0.962 166 T HN 0.280 nan 8.240 nan 0.000 0.465 167 P HA 0.343 nan 4.420 nan 0.000 0.281 167 P C -0.194 176.948 177.300 -0.263 0.000 1.249 167 P CA -0.645 62.328 63.100 -0.212 0.000 0.810 167 P CB 1.072 32.672 31.700 -0.167 0.000 1.008 168 L N 2.248 123.170 121.223 -0.502 0.000 2.466 168 L HA 0.225 4.569 4.340 0.005 0.000 0.257 168 L C 0.780 177.259 176.870 -0.650 0.000 1.189 168 L CA -0.293 54.080 54.840 -0.777 0.000 0.813 168 L CB -0.582 40.578 42.059 -1.498 0.000 1.118 168 L HN 0.379 nan 8.230 nan 0.000 0.471 169 F N -1.425 118.513 119.950 -0.021 0.000 2.914 169 F HA -0.239 4.291 4.527 0.006 0.000 0.304 169 F C 0.503 176.290 175.800 -0.021 0.000 0.712 169 F CA 0.840 58.829 58.000 -0.018 0.000 1.211 169 F CB -2.370 36.616 39.000 -0.023 0.000 1.515 169 F HN 0.686 nan 8.300 nan 0.000 0.350 170 E N -0.295 119.944 120.200 0.064 0.000 2.408 170 E HA 0.683 5.036 4.350 0.005 0.000 0.275 170 E C -3.225 173.380 176.600 0.008 0.000 0.935 170 E CA -2.626 53.800 56.400 0.043 0.000 0.775 170 E CB 2.825 32.546 29.700 0.035 0.000 1.277 170 E HN -0.163 nan 8.360 nan 0.000 0.455 171 P HA 0.148 nan 4.420 nan 0.000 0.271 171 P C -0.860 176.433 177.300 -0.013 0.000 1.233 171 P CA 0.115 63.212 63.100 -0.006 0.000 0.764 171 P CB 0.279 31.978 31.700 -0.002 0.000 0.825 172 L N 3.241 124.449 121.223 -0.024 0.000 2.296 172 L HA 0.403 4.746 4.340 0.005 0.000 0.286 172 L C 0.438 177.293 176.870 -0.026 0.000 1.023 172 L CA -0.454 54.373 54.840 -0.022 0.000 0.812 172 L CB 1.444 43.485 42.059 -0.030 0.000 1.223 172 L HN 0.196 nan 8.230 nan 0.000 0.421 173 T N 4.628 119.170 114.554 -0.020 0.000 2.743 173 T HA 0.496 4.849 4.350 0.005 0.000 0.293 173 T C 0.023 174.709 174.700 -0.024 0.000 0.945 173 T CA -0.355 61.730 62.100 -0.024 0.000 1.030 173 T CB 0.490 69.345 68.868 -0.022 0.000 0.912 173 T HN 0.277 nan 8.240 nan 0.000 0.483 174 L N 3.627 124.833 121.223 -0.029 0.000 2.295 174 L HA 0.621 4.965 4.340 0.005 0.000 0.285 174 L C 0.338 177.190 176.870 -0.030 0.000 1.035 174 L CA -0.671 54.155 54.840 -0.024 0.000 0.806 174 L CB 1.274 43.320 42.059 -0.022 0.000 1.214 174 L HN 0.588 nan 8.230 nan 0.000 0.426 175 T N 1.128 115.667 114.554 -0.024 0.000 2.916 175 T HA 0.733 5.086 4.350 0.005 0.000 0.305 175 T C -0.236 174.452 174.700 -0.020 0.000 1.119 175 T CA -0.727 61.355 62.100 -0.030 0.000 1.008 175 T CB 2.247 71.098 68.868 -0.028 0.000 1.129 175 T HN 0.814 nan 8.240 nan 0.000 0.480 176 G N 1.139 109.924 108.800 -0.025 0.000 2.696 176 G HA2 0.732 4.695 3.960 0.005 0.000 0.295 176 G HA3 0.732 4.695 3.960 0.005 0.000 0.295 176 G C -1.899 172.989 174.900 -0.019 0.000 1.398 176 G CA -0.737 44.353 45.100 -0.016 0.000 0.920 176 G HN 0.698 nan 8.290 nan 0.000 0.492 177 K N 1.450 121.838 120.400 -0.019 0.000 2.561 177 K HA 0.418 4.742 4.320 0.005 0.000 0.254 177 K C -0.714 175.860 176.600 -0.044 0.000 0.942 177 K CA -0.770 55.496 56.287 -0.034 0.000 0.818 177 K CB 2.558 35.034 32.500 -0.041 0.000 1.306 177 K HN 0.520 nan 8.250 nan 0.000 0.435 181 V N 1.485 121.411 119.914 0.020 0.000 2.588 181 V HA 0.716 4.839 4.120 0.005 0.000 0.304 181 V C -1.294 174.815 176.094 0.026 0.000 1.042 181 V CA -0.405 61.912 62.300 0.028 0.000 0.877 181 V CB 1.825 33.661 31.823 0.023 0.000 0.996 181 V HN 1.000 nan 8.190 nan 0.000 0.425 182 D N 3.027 123.446 120.400 0.031 0.000 2.375 182 D HA 0.549 5.193 4.640 0.005 0.000 0.259 182 D C 0.633 176.950 176.300 0.028 0.000 1.235 182 D CA 1.086 55.101 54.000 0.026 0.000 0.924 182 D CB 1.278 42.093 40.800 0.024 0.000 1.143 182 D HN 0.884 nan 8.370 nan 0.000 0.529 183 G N 4.258 113.073 108.800 0.026 0.000 2.543 183 G HA2 -0.373 3.590 3.960 0.005 0.000 0.286 183 G HA3 -0.373 3.590 3.960 0.005 0.000 0.286 183 G C 1.067 175.987 174.900 0.034 0.000 1.153 183 G CA 0.261 45.377 45.100 0.026 0.000 0.968 183 G HN 0.532 nan 8.290 nan 0.000 0.544 184 R N 1.052 121.575 120.500 0.038 0.000 2.276 184 R HA 0.118 4.461 4.340 0.005 0.000 0.203 184 R C 0.547 176.886 176.300 0.065 0.000 1.017 184 R CA 0.726 56.856 56.100 0.049 0.000 1.010 184 R CB -0.024 30.304 30.300 0.046 0.000 0.900 184 R HN 0.343 nan 8.270 nan 0.000 0.469 185 K N 1.626 122.062 120.400 0.060 0.000 2.276 185 K HA 0.277 4.601 4.320 0.005 0.000 0.285 185 K C -0.499 176.154 176.600 0.088 0.000 1.062 185 K CA -0.066 56.265 56.287 0.074 0.000 0.918 185 K CB 1.411 33.943 32.500 0.053 0.000 1.055 185 K HN -0.071 nan 8.250 nan 0.000 0.477 186 I N 1.800 122.455 120.570 0.140 0.000 2.433 186 I HA 0.174 4.347 4.170 0.005 0.000 0.292 186 I C -0.069 176.177 176.117 0.214 0.000 1.001 186 I CA -0.478 60.912 61.300 0.150 0.000 1.119 186 I CB 2.171 40.255 38.000 0.138 0.000 1.289 186 I HN 0.425 nan 8.210 nan 0.000 0.438 187 T N 3.992 118.633 114.554 0.145 0.000 2.797 187 T HA 0.577 4.930 4.350 0.005 0.000 0.279 187 T C -0.388 174.393 174.700 0.135 0.000 0.991 187 T CA -0.521 61.671 62.100 0.152 0.000 0.979 187 T CB 1.304 70.222 68.868 0.082 0.000 0.943 187 T HN 0.554 nan 8.240 nan 0.000 0.444 188 T N 2.091 116.765 114.554 0.201 0.000 2.893 188 T HA 0.791 5.144 4.350 0.005 0.000 0.293 188 T C -0.732 174.045 174.700 0.128 0.000 1.027 188 T CA -0.752 61.431 62.100 0.138 0.000 0.988 188 T CB 1.829 70.778 68.868 0.134 0.000 1.043 188 T HN 0.751 nan 8.240 nan 0.000 0.461 189 A N 1.254 124.113 122.820 0.065 0.000 2.469 189 A HA 1.062 5.385 4.320 0.005 0.000 0.299 189 A C -0.104 177.498 177.584 0.030 0.000 1.098 189 A CA -0.592 51.474 52.037 0.048 0.000 0.737 189 A CB 1.915 20.932 19.000 0.027 0.000 1.312 189 A HN 1.266 nan 8.150 nan 0.000 0.414 190 G N -0.204 108.610 108.800 0.024 0.000 2.608 190 G HA2 0.683 4.647 3.960 0.005 0.000 0.291 190 G HA3 0.683 4.647 3.960 0.005 0.000 0.291 190 G C -1.997 172.905 174.900 0.002 0.000 1.425 190 G CA 0.084 45.190 45.100 0.011 0.000 0.787 190 G HN 1.265 nan 8.290 nan 0.000 0.484 191 D N -1.887 118.509 120.400 -0.006 0.000 2.665 191 D HA 0.581 5.224 4.640 0.005 0.000 0.287 191 D C -1.158 175.136 176.300 -0.010 0.000 1.266 191 D CA -0.662 53.332 54.000 -0.010 0.000 0.830 191 D CB 1.194 41.981 40.800 -0.021 0.000 1.356 191 D HN 0.511 nan 8.370 nan 0.000 0.437 192 I N -0.027 120.539 120.570 -0.006 0.000 2.436 192 I HA 0.479 4.652 4.170 0.005 0.000 0.289 192 I C -0.246 175.873 176.117 0.002 0.000 1.010 192 I CA -0.750 60.549 61.300 -0.001 0.000 1.098 192 I CB 1.515 39.520 38.000 0.008 0.000 1.266 192 I HN 0.145 nan 8.210 nan 0.000 0.434 193 R N 2.884 123.381 120.500 -0.004 0.000 2.803 193 R HA 0.578 4.921 4.340 0.005 0.000 0.276 193 R C -0.266 176.035 176.300 0.002 0.000 0.978 193 R CA -0.779 55.319 56.100 -0.003 0.000 0.939 193 R CB 2.280 32.572 30.300 -0.014 0.000 1.179 193 R HN 0.656 nan 8.270 nan 0.000 0.472 194 T N -1.443 113.116 114.554 0.008 0.000 2.754 194 T HA 0.237 4.590 4.350 0.005 0.000 0.286 194 T C 1.423 176.124 174.700 0.003 0.000 0.997 194 T CA -0.234 61.871 62.100 0.009 0.000 0.982 194 T CB 1.071 69.951 68.868 0.019 0.000 1.027 194 T HN 0.630 nan 8.240 nan 0.000 0.529 195 A N 0.959 123.782 122.820 0.004 0.000 2.024 195 A HA -0.106 4.217 4.320 0.005 0.000 0.220 195 A C 1.887 179.471 177.584 0.001 0.000 1.164 195 A CA 1.751 53.788 52.037 0.001 0.000 0.643 195 A CB -1.116 17.886 19.000 0.004 0.000 0.806 195 A HN 0.972 nan 8.150 nan 0.000 0.451 196 D N -2.201 118.202 120.400 0.004 0.000 2.363 196 D HA 0.231 4.874 4.640 0.005 0.000 0.226 196 D C 1.234 177.533 176.300 -0.002 0.000 1.020 196 D CA 1.146 55.148 54.000 0.003 0.000 0.892 196 D CB -0.545 40.259 40.800 0.007 0.000 0.900 196 D HN 0.814 nan 8.370 nan 0.000 0.531 197 G N -0.447 108.350 108.800 -0.005 0.000 2.213 197 G HA2 -0.279 3.685 3.960 0.005 0.000 0.236 197 G HA3 -0.279 3.685 3.960 0.005 0.000 0.236 197 G C 0.106 174.997 174.900 -0.016 0.000 0.991 197 G CA -0.042 45.052 45.100 -0.011 0.000 0.629 197 G HN 0.457 nan 8.290 nan 0.000 0.517 198 Q N 0.565 120.360 119.800 -0.009 0.000 2.337 198 Q HA 0.450 4.793 4.340 0.005 0.000 0.270 198 Q C 0.401 176.390 176.000 -0.017 0.000 1.002 198 Q CA -0.133 55.661 55.803 -0.014 0.000 0.888 198 Q CB 1.895 30.633 28.738 0.001 0.000 1.222 198 Q HN 0.221 nan 8.270 nan 0.000 0.400 199 V N 2.487 122.372 119.914 -0.049 0.000 2.555 199 V HA -0.048 4.075 4.120 0.005 0.000 0.286 199 V C 0.671 176.775 176.094 0.017 0.000 1.044 199 V CA -0.174 62.092 62.300 -0.057 0.000 1.026 199 V CB 1.003 32.716 31.823 -0.184 0.000 0.981 199 V HN 1.030 nan 8.190 nan 0.000 0.480 200 C N 4.011 123.350 119.300 0.065 0.000 2.543 200 C HA 0.306 4.769 4.460 0.005 0.000 0.289 200 C C 0.686 175.780 174.990 0.173 0.000 1.368 200 C CA -0.036 59.055 59.018 0.121 0.000 1.778 200 C CB 0.291 28.086 27.740 0.092 0.000 2.155 200 C HN 0.630 nan 8.230 nan 0.000 0.529 201 V N 1.261 121.238 119.914 0.104 0.000 2.876 201 V HA 0.662 4.785 4.120 0.005 0.000 0.312 201 V C -0.501 175.607 176.094 0.023 0.000 1.085 201 V CA -0.171 62.116 62.300 -0.022 0.000 0.945 201 V CB 2.022 33.739 31.823 -0.177 0.000 1.017 201 V HN 0.492 nan 8.190 nan 0.000 0.428 202 S N 2.140 117.846 115.700 0.010 0.000 2.632 202 S HA 0.923 5.396 4.470 0.005 0.000 0.289 202 S C -1.190 173.386 174.600 -0.041 0.000 1.115 202 S CA -0.812 57.407 58.200 0.033 0.000 0.889 202 S CB 2.181 65.467 63.200 0.143 0.000 1.116 202 S HN 1.092 nan 8.310 nan 0.000 0.486 203 V N 0.380 120.287 119.914 -0.011 0.000 3.012 203 V HA 0.703 4.826 4.120 0.005 0.000 0.307 203 V C -1.669 174.439 176.094 0.023 0.000 1.166 203 V CA -0.489 61.806 62.300 -0.009 0.000 0.974 203 V CB 1.954 33.777 31.823 0.001 0.000 1.040 203 V HN 1.130 nan 8.190 nan 0.000 0.428 204 E N 3.301 123.514 120.200 0.023 0.000 2.224 204 E HA 0.727 5.080 4.350 0.005 0.000 0.265 204 E C -0.524 176.095 176.600 0.032 0.000 0.878 204 E CA -0.437 55.988 56.400 0.041 0.000 0.759 204 E CB 1.924 31.642 29.700 0.029 0.000 1.164 204 E HN 0.989 nan 8.360 nan 0.000 0.414 205 G N 3.721 112.572 108.800 0.084 0.000 2.448 205 G HA2 0.593 4.556 3.960 0.005 0.000 0.324 205 G HA3 0.593 4.556 3.960 0.005 0.000 0.324 205 G C -1.056 173.825 174.900 -0.031 0.000 1.203 205 G CA -0.630 44.456 45.100 -0.023 0.000 0.954 205 G HN 0.454 nan 8.290 nan 0.000 0.480 206 L N 0.758 121.807 121.223 -0.289 0.000 2.346 206 L HA 0.643 4.986 4.340 0.005 0.000 0.276 206 L C -0.938 175.691 176.870 -0.402 0.000 1.006 206 L CA -0.629 54.121 54.840 -0.151 0.000 0.817 206 L CB 1.788 43.793 42.059 -0.091 0.000 1.272 206 L HN 0.401 nan 8.230 nan 0.000 0.421 207 F N 1.258 121.231 119.950 0.037 0.000 2.620 207 F HA 0.681 5.211 4.527 0.005 0.000 0.320 207 F C -0.353 175.472 175.800 0.043 0.000 1.069 207 F CA -0.983 57.048 58.000 0.051 0.000 0.953 207 F CB 2.267 41.309 39.000 0.069 0.000 1.322 207 F HN -0.076 nan 8.300 nan 0.000 0.479 208 V N 1.718 121.775 119.914 0.240 0.000 2.447 208 V HA 0.643 4.766 4.120 0.005 0.000 0.292 208 V C -1.108 175.069 176.094 0.139 0.000 1.021 208 V CA -0.460 61.926 62.300 0.143 0.000 0.850 208 V CB 1.039 32.914 31.823 0.085 0.000 1.005 208 V HN 0.822 nan 8.190 nan 0.000 0.426 209 D N 0.000 120.467 120.400 0.112 0.000 6.856 209 D HA 0.000 4.643 4.640 0.005 0.000 0.175 209 D CA 0.000 54.049 54.000 0.082 0.000 0.868 209 D CB 0.000 40.853 40.800 0.088 0.000 0.688 209 D HN 0.000 nan 8.370 nan 0.000 0.683