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 3lk4_1_5 DATA FIRST_RESID 4 DATA SEQUENCE QQLDCALDLM RRLPPQQIEK NLSDLIDLVP SLCEDLLSSV DQPLKIARDK DATA SEQUENCE VVGKDYLLCD YNRDGDSYRS PWSNKYDPPL EDGAMPSARL RKLEVEANNA DATA SEQUENCE FDQYRDLYFE GGVSSVYLWD LDHGFAGVIL IKKAGDGSKK IKGCWDSIHV DATA SEQUENCE VEVQEXXXXR TAHYKLTSTV MLWLQTNKTG SGTMNLGGSL TRQMEKDETV DATA SEQUENCE SDSSPHIANI GRLVEDMENK IRSTLNEIYF GKTKDIVNGL R 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 4 Q HA 0.000 nan 4.340 nan 0.000 0.214 4 Q C 0.000 175.999 176.000 -0.001 0.000 1.003 4 Q CA 0.000 55.803 55.803 -0.000 0.000 1.022 4 Q CB 0.000 28.738 28.738 -0.000 0.000 1.108 5 Q N 0.498 120.296 119.800 -0.002 0.000 2.119 5 Q HA -0.079 4.261 4.340 0.001 0.000 0.201 5 Q C 1.870 177.868 176.000 -0.003 0.000 0.972 5 Q CA 1.440 57.241 55.803 -0.003 0.000 0.847 5 Q CB 0.162 28.897 28.738 -0.005 0.000 0.903 5 Q HN 0.339 nan 8.270 nan 0.000 0.433 6 L N 1.326 122.547 121.223 -0.002 0.000 2.083 6 L HA -0.189 4.152 4.340 0.001 0.000 0.209 6 L C 1.740 178.610 176.870 0.001 0.000 1.083 6 L CA 1.944 56.783 54.840 -0.002 0.000 0.752 6 L CB -0.524 41.535 42.059 -0.000 0.000 0.899 6 L HN 0.120 nan 8.230 nan 0.000 0.433 7 D N -1.333 119.068 120.400 0.002 0.000 2.117 7 D HA -0.177 4.464 4.640 0.001 0.000 0.198 7 D C 2.194 178.495 176.300 0.001 0.000 0.982 7 D CA 1.432 55.433 54.000 0.003 0.000 0.828 7 D CB -0.151 40.650 40.800 0.003 0.000 0.967 7 D HN 0.465 nan 8.370 nan 0.000 0.464 8 C N 0.253 119.553 119.300 -0.000 0.000 2.457 8 C HA 0.175 4.635 4.460 0.001 0.000 0.278 8 C C 2.846 177.836 174.990 -0.001 0.000 1.309 8 C CA 0.646 59.663 59.018 -0.001 0.000 1.735 8 C CB -1.040 26.699 27.740 -0.002 0.000 1.992 8 C HN 0.421 nan 8.230 nan 0.000 0.493 9 A N 0.779 123.598 122.820 -0.001 0.000 1.883 9 A HA -0.132 4.188 4.320 0.001 0.000 0.217 9 A C 2.086 179.671 177.584 0.001 0.000 1.186 9 A CA 1.575 53.611 52.037 -0.001 0.000 0.624 9 A CB -0.665 18.334 19.000 -0.003 0.000 0.822 9 A HN 0.601 nan 8.150 nan 0.000 0.444 10 L N -0.816 120.409 121.223 0.002 0.000 2.046 10 L HA -0.207 4.134 4.340 0.001 0.000 0.208 10 L C 2.384 179.256 176.870 0.003 0.000 1.077 10 L CA 1.856 56.699 54.840 0.005 0.000 0.747 10 L CB -0.688 41.375 42.059 0.007 0.000 0.896 10 L HN 0.509 nan 8.230 nan 0.000 0.432 11 D N 0.102 120.502 120.400 0.001 0.000 2.117 11 D HA -0.233 4.408 4.640 0.001 0.000 0.197 11 D C 2.131 178.430 176.300 -0.001 0.000 0.987 11 D CA 0.897 54.897 54.000 -0.001 0.000 0.829 11 D CB 0.110 40.909 40.800 -0.002 0.000 0.961 11 D HN 0.052 nan 8.370 nan 0.000 0.460 12 L N 0.162 121.385 121.223 -0.000 0.000 2.042 12 L HA -0.103 4.237 4.340 0.001 0.000 0.210 12 L C 1.965 178.837 176.870 0.004 0.000 1.076 12 L CA 1.506 56.346 54.840 0.001 0.000 0.749 12 L CB -0.499 41.560 42.059 0.001 0.000 0.893 12 L HN 0.215 nan 8.230 nan 0.000 0.432 13 M N -1.195 118.409 119.600 0.006 0.000 2.460 13 M HA -0.081 4.399 4.480 0.001 0.000 0.263 13 M C 1.887 178.193 176.300 0.010 0.000 1.071 13 M CA 0.986 56.294 55.300 0.013 0.000 1.096 13 M CB -1.021 31.588 32.600 0.016 0.000 1.408 13 M HN 0.207 nan 8.290 nan 0.000 0.463 14 R N -0.098 120.403 120.500 0.001 0.000 2.276 14 R HA 0.050 4.391 4.340 0.001 0.000 0.203 14 R C 1.687 177.979 176.300 -0.013 0.000 1.017 14 R CA 0.588 56.684 56.100 -0.008 0.000 1.010 14 R CB 0.109 30.402 30.300 -0.011 0.000 0.900 14 R HN 0.485 nan 8.270 nan 0.000 0.469 15 R N -0.893 119.603 120.500 -0.006 0.000 2.350 15 R HA 0.279 4.619 4.340 0.001 0.000 0.199 15 R C 0.490 176.788 176.300 -0.003 0.000 0.876 15 R CA -0.225 55.869 56.100 -0.009 0.000 1.062 15 R CB 0.267 30.562 30.300 -0.008 0.000 1.263 15 R HN -0.025 nan 8.270 nan 0.000 0.641 16 L N 3.881 125.107 121.223 0.005 0.000 2.485 16 L HA 0.130 4.471 4.340 0.001 0.000 0.275 16 L C -2.068 174.814 176.870 0.021 0.000 1.207 16 L CA -1.741 53.106 54.840 0.011 0.000 0.855 16 L CB -0.033 42.035 42.059 0.014 0.000 1.114 16 L HN -0.221 nan 8.230 nan 0.000 0.485 17 P HA -0.011 nan 4.420 nan 0.000 0.261 17 P C -1.944 175.403 177.300 0.079 0.000 1.183 17 P CA -0.849 62.275 63.100 0.040 0.000 0.761 17 P CB 0.090 31.812 31.700 0.036 0.000 0.785 18 P HA -0.137 nan 4.420 nan 0.000 0.226 18 P C 1.046 178.549 177.300 0.340 0.000 1.153 18 P CA 1.158 64.404 63.100 0.244 0.000 0.777 18 P CB 0.232 32.062 31.700 0.218 0.000 0.794 19 Q N -0.113 119.826 119.800 0.233 0.000 2.234 19 Q HA -0.143 4.197 4.340 0.001 0.000 0.206 19 Q C 1.307 177.321 176.000 0.023 0.000 0.980 19 Q CA 1.429 57.318 55.803 0.143 0.000 0.869 19 Q CB -0.636 28.165 28.738 0.103 0.000 0.912 19 Q HN 0.300 nan 8.270 nan 0.000 0.436 20 Q N -0.881 118.942 119.800 0.038 0.000 2.206 20 Q HA 0.281 4.621 4.340 0.001 0.000 0.265 20 Q C 0.843 176.847 176.000 0.007 0.000 0.866 20 Q CA -0.105 55.699 55.803 0.001 0.000 1.073 20 Q CB 0.195 28.937 28.738 0.006 0.000 1.165 20 Q HN 0.345 nan 8.270 nan 0.000 0.465 21 I N 0.168 120.754 120.570 0.026 0.000 2.194 21 I HA -0.405 3.766 4.170 0.001 0.000 0.246 21 I C 1.426 177.549 176.117 0.010 0.000 1.093 21 I CA 1.670 63.002 61.300 0.053 0.000 1.355 21 I CB 0.424 38.508 38.000 0.142 0.000 1.046 21 I HN 0.386 nan 8.210 nan 0.000 0.413 22 E N 0.125 120.306 120.200 -0.032 0.000 2.047 22 E HA -0.289 4.061 4.350 0.001 0.000 0.191 22 E C 2.086 178.673 176.600 -0.022 0.000 0.987 22 E CA 1.193 57.573 56.400 -0.033 0.000 0.799 22 E CB -0.094 29.570 29.700 -0.061 0.000 0.752 22 E HN 0.223 nan 8.360 nan 0.000 0.449 23 K N 1.202 121.588 120.400 -0.023 0.000 2.057 23 K HA -0.106 4.214 4.320 0.001 0.000 0.206 23 K C 1.681 178.276 176.600 -0.008 0.000 1.050 23 K CA 1.167 57.444 56.287 -0.016 0.000 0.935 23 K CB -0.138 32.352 32.500 -0.017 0.000 0.715 23 K HN -0.014 nan 8.250 nan 0.000 0.439 24 N N 0.829 119.529 118.700 -0.001 0.000 2.037 24 N HA -0.212 4.529 4.740 0.001 0.000 0.196 24 N C 1.594 177.105 175.510 0.002 0.000 1.034 24 N CA 1.551 54.604 53.050 0.005 0.000 0.861 24 N CB -0.586 37.910 38.487 0.016 0.000 1.039 24 N HN 0.175 nan 8.380 nan 0.000 0.427 25 L N 1.352 122.577 121.223 0.002 0.000 1.994 25 L HA -0.147 4.194 4.340 0.001 0.000 0.208 25 L C 2.360 179.225 176.870 -0.007 0.000 1.071 25 L CA 1.992 56.831 54.840 -0.001 0.000 0.745 25 L CB -1.205 40.853 42.059 -0.001 0.000 0.892 25 L HN 0.304 nan 8.230 nan 0.000 0.431 26 S N -1.655 114.040 115.700 -0.009 0.000 2.383 26 S HA -0.174 4.296 4.470 0.001 0.000 0.227 26 S C 1.747 176.341 174.600 -0.010 0.000 1.026 26 S CA 1.014 59.207 58.200 -0.011 0.000 0.981 26 S CB -0.828 62.365 63.200 -0.012 0.000 0.818 26 S HN 0.501 nan 8.310 nan 0.000 0.472 27 D N 1.556 121.951 120.400 -0.008 0.000 2.104 27 D HA -0.042 4.598 4.640 0.001 0.000 0.194 27 D C 1.873 178.169 176.300 -0.007 0.000 0.994 27 D CA 0.823 54.819 54.000 -0.007 0.000 0.830 27 D CB -0.544 40.253 40.800 -0.005 0.000 0.959 27 D HN 0.289 nan 8.370 nan 0.000 0.452 28 L N 1.036 122.255 121.223 -0.006 0.000 2.046 28 L HA -0.138 4.202 4.340 0.001 0.000 0.208 28 L C 2.090 178.954 176.870 -0.010 0.000 1.077 28 L CA 1.239 56.075 54.840 -0.007 0.000 0.747 28 L CB -0.610 41.446 42.059 -0.005 0.000 0.896 28 L HN 0.015 nan 8.230 nan 0.000 0.432 29 I N -0.383 120.180 120.570 -0.012 0.000 2.264 29 I HA -0.269 3.901 4.170 0.001 0.000 0.248 29 I C 2.091 178.199 176.117 -0.015 0.000 1.111 29 I CA 1.241 62.531 61.300 -0.016 0.000 1.382 29 I CB -1.432 36.556 38.000 -0.019 0.000 1.060 29 I HN 0.287 nan 8.210 nan 0.000 0.418 30 D N 0.654 121.046 120.400 -0.013 0.000 2.144 30 D HA -0.135 4.506 4.640 0.001 0.000 0.200 30 D C 2.184 178.478 176.300 -0.011 0.000 0.978 30 D CA 0.748 54.741 54.000 -0.012 0.000 0.833 30 D CB -0.233 40.560 40.800 -0.011 0.000 0.961 30 D HN 0.184 nan 8.370 nan 0.000 0.470 31 L N 0.161 121.378 121.223 -0.010 0.000 2.056 31 L HA -0.052 4.288 4.340 0.001 0.000 0.207 31 L C 0.682 177.546 176.870 -0.009 0.000 1.078 31 L CA 1.294 56.129 54.840 -0.008 0.000 0.749 31 L CB 0.260 42.315 42.059 -0.007 0.000 0.901 31 L HN -0.195 nan 8.230 nan 0.000 0.433 32 V N 0.467 120.375 119.914 -0.011 0.000 2.384 32 V HA 0.246 4.366 4.120 0.001 0.000 0.257 32 V C -1.648 174.437 176.094 -0.014 0.000 0.969 32 V CA -0.775 61.518 62.300 -0.011 0.000 0.910 32 V CB 0.642 32.459 31.823 -0.010 0.000 1.150 32 V HN 0.092 nan 8.190 nan 0.000 0.481 33 P HA -0.199 nan 4.420 nan 0.000 0.217 33 P C 1.835 179.123 177.300 -0.020 0.000 1.148 33 P CA 1.955 65.044 63.100 -0.018 0.000 0.834 33 P CB 0.195 31.885 31.700 -0.017 0.000 0.783 34 S N -1.656 114.033 115.700 -0.018 0.000 2.481 34 S HA -0.024 4.446 4.470 0.001 0.000 0.231 34 S C 1.556 176.144 174.600 -0.021 0.000 0.996 34 S CA 0.652 58.840 58.200 -0.019 0.000 0.942 34 S CB -1.178 62.012 63.200 -0.015 0.000 0.768 34 S HN 0.129 nan 8.310 nan 0.000 0.520 35 L N 0.929 122.139 121.223 -0.020 0.000 2.653 35 L HA 0.222 4.562 4.340 0.001 0.000 0.231 35 L C 2.329 179.183 176.870 -0.028 0.000 1.153 35 L CA -0.225 54.602 54.840 -0.021 0.000 0.933 35 L CB -0.349 41.700 42.059 -0.017 0.000 1.175 35 L HN 0.519 nan 8.230 nan 0.000 0.473 36 C N 0.535 119.816 119.300 -0.032 0.000 2.393 36 C HA -0.253 4.208 4.460 0.001 0.000 0.276 36 C C 2.667 177.626 174.990 -0.051 0.000 1.215 36 C CA 1.997 60.992 59.018 -0.039 0.000 1.743 36 C CB -0.232 27.483 27.740 -0.040 0.000 2.044 36 C HN 0.699 nan 8.230 nan 0.000 0.464 37 E N -0.197 119.970 120.200 -0.055 0.000 2.072 37 E HA -0.210 4.141 4.350 0.001 0.000 0.191 37 E C 1.735 178.292 176.600 -0.071 0.000 0.985 37 E CA 1.683 58.040 56.400 -0.072 0.000 0.801 37 E CB -0.210 29.448 29.700 -0.069 0.000 0.750 37 E HN 0.626 nan 8.360 nan 0.000 0.452 38 D N 0.532 120.902 120.400 -0.050 0.000 2.104 38 D HA -0.168 4.472 4.640 0.001 0.000 0.194 38 D C 2.139 178.415 176.300 -0.041 0.000 0.994 38 D CA 0.905 54.881 54.000 -0.039 0.000 0.830 38 D CB -0.253 40.534 40.800 -0.023 0.000 0.959 38 D HN 0.238 nan 8.370 nan 0.000 0.452 39 L N 0.275 121.476 121.223 -0.038 0.000 2.017 39 L HA -0.138 4.203 4.340 0.001 0.000 0.208 39 L C 2.601 179.442 176.870 -0.048 0.000 1.073 39 L CA 0.631 55.451 54.840 -0.033 0.000 0.745 39 L CB -0.366 41.677 42.059 -0.026 0.000 0.894 39 L HN 0.043 nan 8.230 nan 0.000 0.432 40 L N -0.411 120.771 121.223 -0.068 0.000 2.187 40 L HA -0.205 4.135 4.340 0.001 0.000 0.213 40 L C 2.678 179.461 176.870 -0.145 0.000 1.100 40 L CA 1.593 56.377 54.840 -0.093 0.000 0.765 40 L CB -0.460 41.536 42.059 -0.105 0.000 0.904 40 L HN 0.440 nan 8.230 nan 0.000 0.437 41 S N -2.296 113.312 115.700 -0.152 0.000 2.492 41 S HA -0.025 4.445 4.470 0.001 0.000 0.218 41 S C 1.798 176.331 174.600 -0.112 0.000 1.016 41 S CA 0.392 58.455 58.200 -0.227 0.000 0.916 41 S CB 0.143 63.214 63.200 -0.215 0.000 0.791 41 S HN 0.424 nan 8.310 nan 0.000 0.513 42 S N 0.320 115.993 115.700 -0.044 0.000 2.512 42 S HA 0.346 4.817 4.470 0.001 0.000 0.216 42 S C 0.239 174.849 174.600 0.017 0.000 1.006 42 S CA -0.317 57.889 58.200 0.011 0.000 0.915 42 S CB -0.020 63.191 63.200 0.017 0.000 0.824 42 S HN 0.245 nan 8.310 nan 0.000 0.497 43 V N 4.092 124.006 119.914 -0.001 0.000 2.334 43 V HA 0.298 4.418 4.120 0.001 0.000 0.267 43 V C -0.431 175.678 176.094 0.025 0.000 1.040 43 V CA -0.814 61.494 62.300 0.013 0.000 0.866 43 V CB 0.537 32.364 31.823 0.006 0.000 1.019 43 V HN 0.303 nan 8.190 nan 0.000 0.468 44 D N 4.166 124.595 120.400 0.049 0.000 2.399 44 D HA 0.264 4.904 4.640 0.001 0.000 0.241 44 D C 0.063 176.410 176.300 0.079 0.000 1.133 44 D CA 0.312 54.354 54.000 0.070 0.000 0.890 44 D CB 0.856 41.700 40.800 0.073 0.000 1.201 44 D HN 0.439 nan 8.370 nan 0.000 0.432 45 Q N 0.868 120.719 119.800 0.085 0.000 2.379 45 Q HA 0.379 4.719 4.340 0.001 0.000 0.278 45 Q C -2.500 173.558 176.000 0.097 0.000 1.068 45 Q CA -1.771 54.079 55.803 0.079 0.000 0.816 45 Q CB 1.906 30.666 28.738 0.036 0.000 1.387 45 Q HN 0.096 nan 8.270 nan 0.000 0.413 46 P HA 0.030 nan 4.420 nan 0.000 0.266 46 P C -0.433 176.889 177.300 0.035 0.000 1.193 46 P CA 0.201 63.348 63.100 0.078 0.000 0.770 46 P CB 0.429 32.067 31.700 -0.102 0.000 0.836 47 L N 2.670 123.927 121.223 0.058 0.000 2.371 47 L HA 0.277 4.617 4.340 0.001 0.000 0.272 47 L C 0.965 177.820 176.870 -0.026 0.000 1.124 47 L CA -0.118 54.740 54.840 0.030 0.000 0.816 47 L CB 0.228 42.327 42.059 0.067 0.000 1.129 47 L HN 0.254 nan 8.230 nan 0.000 0.448 48 K N 3.138 123.490 120.400 -0.080 0.000 2.164 48 K HA 0.581 4.902 4.320 0.001 0.000 0.258 48 K C -0.860 175.647 176.600 -0.156 0.000 0.951 48 K CA -0.653 55.557 56.287 -0.128 0.000 0.844 48 K CB 2.156 34.546 32.500 -0.184 0.000 1.099 48 K HN 0.410 nan 8.250 nan 0.000 0.435 49 I N 2.368 122.855 120.570 -0.139 0.000 2.331 49 I HA 0.271 4.442 4.170 0.001 0.000 0.292 49 I C -0.001 175.971 176.117 -0.241 0.000 0.998 49 I CA -0.261 60.944 61.300 -0.159 0.000 1.267 49 I CB 1.518 39.472 38.000 -0.076 0.000 1.386 49 I HN 0.642 nan 8.210 nan 0.000 0.476 50 A N 5.974 128.537 122.820 -0.429 0.000 2.346 50 A HA 0.880 5.200 4.320 0.001 0.000 0.313 50 A C -0.611 176.805 177.584 -0.280 0.000 1.140 50 A CA -0.698 51.071 52.037 -0.445 0.000 0.826 50 A CB 1.489 20.062 19.000 -0.713 0.000 1.332 50 A HN 0.686 nan 8.150 nan 0.000 0.457 51 R N 0.866 121.356 120.500 -0.017 0.000 2.387 51 R HA 0.400 4.740 4.340 0.001 0.000 0.314 51 R C -1.368 175.144 176.300 0.353 0.000 0.958 51 R CA -0.317 55.879 56.100 0.161 0.000 0.846 51 R CB 1.079 31.431 30.300 0.087 0.000 1.147 51 R HN 0.601 nan 8.270 nan 0.000 0.447 52 D N 3.879 124.551 120.400 0.453 0.000 2.402 52 D HA 0.097 4.737 4.640 0.001 0.000 0.235 52 D C -0.044 176.360 176.300 0.173 0.000 1.226 52 D CA 0.071 54.268 54.000 0.328 0.000 0.918 52 D CB 0.841 41.812 40.800 0.286 0.000 1.043 52 D HN 0.659 nan 8.370 nan 0.000 0.506 53 K N 1.837 122.321 120.400 0.141 0.000 2.147 53 K HA -0.087 4.233 4.320 0.001 0.000 0.205 53 K C 1.862 178.500 176.600 0.064 0.000 1.049 53 K CA 0.797 57.137 56.287 0.088 0.000 0.936 53 K CB 0.278 32.825 32.500 0.079 0.000 0.722 53 K HN 0.271 nan 8.250 nan 0.000 0.446 54 V N 0.661 120.615 119.914 0.067 0.000 2.261 54 V HA -0.200 3.920 4.120 0.001 0.000 0.246 54 V C 2.050 178.166 176.094 0.037 0.000 1.047 54 V CA 1.612 63.941 62.300 0.049 0.000 1.015 54 V CB -0.209 31.644 31.823 0.050 0.000 0.642 54 V HN 0.076 nan 8.190 nan 0.000 0.446 55 V N -0.096 119.844 119.914 0.044 0.000 3.406 55 V HA 0.337 4.457 4.120 0.001 0.000 0.263 55 V C 1.560 177.632 176.094 -0.036 0.000 1.172 55 V CA 0.857 63.161 62.300 0.007 0.000 1.140 55 V CB -0.591 31.247 31.823 0.024 0.000 0.784 55 V HN 0.773 nan 8.190 nan 0.000 0.467 56 G N 1.341 110.137 108.800 -0.006 0.000 2.333 56 G HA2 -0.263 3.698 3.960 0.001 0.000 0.296 56 G HA3 -0.263 3.698 3.960 0.001 0.000 0.296 56 G C -0.123 174.732 174.900 -0.075 0.000 1.059 56 G CA 0.432 45.520 45.100 -0.022 0.000 1.050 56 G HN 0.513 nan 8.290 nan 0.000 0.508 57 K N -0.373 119.987 120.400 -0.067 0.000 2.502 57 K HA 0.370 4.691 4.320 0.001 0.000 0.257 57 K C -0.971 175.697 176.600 0.112 0.000 0.938 57 K CA -1.133 55.062 56.287 -0.153 0.000 0.819 57 K CB 1.622 33.721 32.500 -0.667 0.000 1.333 57 K HN 0.085 nan 8.250 nan 0.000 0.434 58 D N 1.425 121.909 120.400 0.141 0.000 2.339 58 D HA 0.253 4.893 4.640 0.001 0.000 0.245 58 D C -0.586 176.052 176.300 0.563 0.000 1.115 58 D CA 0.494 54.651 54.000 0.261 0.000 0.917 58 D CB 0.622 41.498 40.800 0.127 0.000 1.192 58 D HN 0.326 nan 8.370 nan 0.000 0.428 59 Y N -1.748 118.726 120.300 0.291 0.000 2.655 59 Y HA 0.596 5.146 4.550 0.001 0.000 0.336 59 Y C -1.728 174.270 175.900 0.163 0.000 1.154 59 Y CA -1.309 56.963 58.100 0.287 0.000 1.055 59 Y CB 0.722 39.336 38.460 0.256 0.000 1.295 59 Y HN 0.155 nan 8.280 nan 0.000 0.465 60 L N 3.056 124.406 121.223 0.211 0.000 2.325 60 L HA 0.569 4.910 4.340 0.001 0.000 0.278 60 L C -0.745 176.181 176.870 0.094 0.000 1.023 60 L CA -0.937 53.951 54.840 0.080 0.000 0.811 60 L CB 1.681 43.822 42.059 0.136 0.000 1.249 60 L HN 0.576 nan 8.230 nan 0.000 0.431 61 L N 3.144 124.292 121.223 -0.124 0.000 2.295 61 L HA 0.664 5.005 4.340 0.001 0.000 0.285 61 L C -0.183 176.645 176.870 -0.070 0.000 1.035 61 L CA -0.524 54.159 54.840 -0.262 0.000 0.806 61 L CB 1.449 43.051 42.059 -0.762 0.000 1.214 61 L HN 0.823 nan 8.230 nan 0.000 0.426 62 C N -0.628 118.726 119.300 0.090 0.000 3.293 62 C HA 0.337 4.798 4.460 0.001 0.000 0.362 62 C C 1.129 176.224 174.990 0.176 0.000 1.539 62 C CA -0.689 58.414 59.018 0.141 0.000 1.201 62 C CB 1.466 29.320 27.740 0.189 0.000 1.770 62 C HN 0.869 nan 8.230 nan 0.000 0.440 63 D N -0.957 119.450 120.400 0.013 0.000 2.218 63 D HA -0.059 4.582 4.640 0.001 0.000 0.204 63 D C 1.351 177.496 176.300 -0.259 0.000 0.976 63 D CA 1.637 55.542 54.000 -0.159 0.000 0.853 63 D CB -0.187 40.420 40.800 -0.322 0.000 0.939 63 D HN 0.676 nan 8.370 nan 0.000 0.481 64 Y N 0.105 120.350 120.300 -0.091 0.000 2.439 64 Y HA -0.037 4.513 4.550 0.001 0.000 0.292 64 Y C 1.613 177.353 175.900 -0.267 0.000 1.130 64 Y CA 0.944 58.916 58.100 -0.213 0.000 1.254 64 Y CB -0.205 38.187 38.460 -0.113 0.000 1.000 64 Y HN 0.125 nan 8.280 nan 0.000 0.554 65 N N 0.295 118.885 118.700 -0.183 0.000 2.273 65 N HA 0.032 4.773 4.740 0.001 0.000 0.231 65 N C -0.119 175.307 175.510 -0.139 0.000 1.134 65 N CA -0.097 52.718 53.050 -0.392 0.000 0.856 65 N CB 0.025 37.800 38.487 -1.187 0.000 1.068 65 N HN 0.203 nan 8.380 nan 0.000 0.510 66 R N 0.355 120.755 120.500 -0.167 0.000 2.428 66 R HA 0.282 4.623 4.340 0.001 0.000 0.294 66 R C -1.566 174.609 176.300 -0.209 0.000 1.000 66 R CA -0.384 55.481 56.100 -0.393 0.000 0.960 66 R CB 0.843 30.808 30.300 -0.557 0.000 1.076 66 R HN -0.045 nan 8.270 nan 0.000 0.475 67 D N 2.571 122.844 120.400 -0.210 0.000 2.686 67 D HA 0.348 4.989 4.640 0.001 0.000 0.249 67 D C 0.413 176.530 176.300 -0.305 0.000 1.260 67 D CA 0.864 54.706 54.000 -0.263 0.000 0.910 67 D CB 1.602 42.163 40.800 -0.398 0.000 1.323 67 D HN 0.780 nan 8.370 nan 0.000 0.561 68 G N 4.516 113.170 108.800 -0.243 0.000 2.596 68 G HA2 -0.294 3.667 3.960 0.001 0.000 0.304 68 G HA3 -0.294 3.667 3.960 0.001 0.000 0.304 68 G C 0.443 175.220 174.900 -0.205 0.000 1.189 68 G CA 0.473 45.455 45.100 -0.197 0.000 0.986 68 G HN 0.588 nan 8.290 nan 0.000 0.548 69 D N 1.341 121.644 120.400 -0.163 0.000 2.402 69 D HA 0.352 4.992 4.640 0.001 0.000 0.216 69 D C 0.611 176.847 176.300 -0.106 0.000 1.128 69 D CA 0.697 54.623 54.000 -0.123 0.000 0.833 69 D CB 0.533 41.305 40.800 -0.047 0.000 0.971 69 D HN 0.269 nan 8.370 nan 0.000 0.503 70 S N -0.135 115.469 115.700 -0.160 0.000 2.681 70 S HA 0.564 5.034 4.470 0.001 0.000 0.299 70 S C -0.687 173.884 174.600 -0.048 0.000 1.113 70 S CA -0.547 57.662 58.200 0.014 0.000 1.013 70 S CB 1.419 64.667 63.200 0.080 0.000 1.076 70 S HN 0.039 nan 8.310 nan 0.000 0.534 71 Y N 0.300 120.766 120.300 0.276 0.000 2.462 71 Y HA 0.509 5.060 4.550 0.001 0.000 0.346 71 Y C 0.225 176.122 175.900 -0.004 0.000 0.976 71 Y CA -0.892 57.318 58.100 0.183 0.000 1.044 71 Y CB 1.384 39.932 38.460 0.147 0.000 1.230 71 Y HN 0.495 nan 8.280 nan 0.000 0.455 72 R N 1.567 121.906 120.500 -0.268 0.000 2.265 72 R HA 0.397 4.738 4.340 0.001 0.000 0.314 72 R C -0.152 175.949 176.300 -0.331 0.000 1.053 72 R CA -0.238 55.477 56.100 -0.641 0.000 0.931 72 R CB 0.845 30.566 30.300 -0.965 0.000 1.024 72 R HN 0.711 nan 8.270 nan 0.000 0.457 73 S N 4.889 120.288 115.700 -0.503 0.000 2.548 73 S HA 0.202 4.673 4.470 0.001 0.000 0.277 73 S C -1.477 172.886 174.600 -0.395 0.000 1.315 73 S CA -1.485 56.229 58.200 -0.810 0.000 1.050 73 S CB 1.086 63.822 63.200 -0.773 0.000 0.918 73 S HN 0.616 nan 8.310 nan 0.000 0.497 74 P HA 0.080 nan 4.420 nan 0.000 0.241 74 P C 0.336 177.307 177.300 -0.548 0.000 1.191 74 P CA 0.592 63.358 63.100 -0.558 0.000 0.771 74 P CB -0.025 31.073 31.700 -1.004 0.000 0.929 75 W N 1.035 122.270 121.300 -0.108 0.000 2.644 75 W HA 0.037 4.698 4.660 0.001 0.000 0.279 75 W C 2.540 179.018 176.519 -0.068 0.000 1.164 75 W CA 0.918 58.222 57.345 -0.069 0.000 1.457 75 W CB -0.885 28.544 29.460 -0.051 0.000 1.087 75 W HN -0.058 nan 8.180 nan 0.000 0.573 76 S N -0.204 115.553 115.700 0.096 0.000 2.535 76 S HA 0.075 4.545 4.470 0.001 0.000 0.214 76 S C 0.868 175.458 174.600 -0.016 0.000 0.980 76 S CA 0.443 58.668 58.200 0.041 0.000 0.907 76 S CB -0.450 62.768 63.200 0.030 0.000 0.790 76 S HN 0.302 nan 8.310 nan 0.000 0.510 77 N N 1.394 120.050 118.700 -0.073 0.000 2.725 77 N HA -0.153 4.587 4.740 0.001 0.000 0.249 77 N C -1.032 174.422 175.510 -0.093 0.000 1.103 77 N CA 0.870 53.866 53.050 -0.090 0.000 0.707 77 N CB -1.230 37.235 38.487 -0.037 0.000 1.043 77 N HN 0.596 nan 8.380 nan 0.000 0.553 78 K N 0.248 120.579 120.400 -0.114 0.000 2.318 78 K HA 0.285 4.605 4.320 0.001 0.000 0.249 78 K C -0.532 176.006 176.600 -0.103 0.000 0.942 78 K CA -0.590 55.667 56.287 -0.050 0.000 0.808 78 K CB 1.096 33.603 32.500 0.012 0.000 1.189 78 K HN 0.042 nan 8.250 nan 0.000 0.428 79 Y N 0.601 120.904 120.300 0.006 0.000 2.304 79 Y HA 0.106 4.657 4.550 0.001 0.000 0.327 79 Y C 0.315 176.249 175.900 0.058 0.000 1.209 79 Y CA 0.273 58.389 58.100 0.026 0.000 1.299 79 Y CB 0.959 39.420 38.460 0.001 0.000 1.249 79 Y HN 0.503 nan 8.280 nan 0.000 0.519 80 D N 3.834 124.399 120.400 0.274 0.000 2.686 80 D HA 0.357 4.997 4.640 0.001 0.000 0.249 80 D C -2.974 173.474 176.300 0.246 0.000 1.260 80 D CA -2.397 51.740 54.000 0.228 0.000 0.910 80 D CB 1.774 42.712 40.800 0.230 0.000 1.323 80 D HN 0.056 nan 8.370 nan 0.000 0.561 81 P HA 0.209 nan 4.420 nan 0.000 0.269 81 P C -2.491 174.877 177.300 0.114 0.000 1.209 81 P CA -0.873 62.295 63.100 0.115 0.000 0.776 81 P CB 0.064 31.806 31.700 0.071 0.000 0.876 82 P HA 0.048 nan 4.420 nan 0.000 0.269 82 P C -0.793 176.529 177.300 0.038 0.000 1.211 82 P CA 0.612 63.765 63.100 0.089 0.000 0.781 82 P CB 0.297 32.034 31.700 0.062 0.000 0.877 83 L N 1.595 122.830 121.223 0.020 0.000 2.434 83 L HA 0.238 4.578 4.340 0.001 0.000 0.260 83 L C 0.886 177.726 176.870 -0.049 0.000 0.983 83 L CA -0.241 54.553 54.840 -0.077 0.000 0.820 83 L CB 1.747 43.644 42.059 -0.270 0.000 1.361 83 L HN 0.243 nan 8.230 nan 0.000 0.410 84 E N 0.233 120.396 120.200 -0.062 0.000 2.158 84 E HA -0.020 4.330 4.350 0.001 0.000 0.191 84 E C -0.167 176.409 176.600 -0.040 0.000 0.982 84 E CA 1.105 57.483 56.400 -0.037 0.000 0.823 84 E CB 0.024 29.702 29.700 -0.036 0.000 0.766 84 E HN 0.566 nan 8.360 nan 0.000 0.468 85 D N -0.555 119.799 120.400 -0.077 0.000 2.940 85 D HA 0.176 4.816 4.640 0.001 0.000 0.366 85 D C 0.323 176.551 176.300 -0.119 0.000 1.446 85 D CA -0.455 53.504 54.000 -0.067 0.000 0.780 85 D CB -0.406 40.361 40.800 -0.056 0.000 1.206 85 D HN 0.050 nan 8.370 nan 0.000 0.454 86 G N 0.266 108.952 108.800 -0.191 0.000 2.484 86 G HA2 0.390 4.350 3.960 0.001 0.000 0.235 86 G HA3 0.390 4.350 3.960 0.001 0.000 0.235 86 G C 0.364 175.234 174.900 -0.052 0.000 1.282 86 G CA -0.174 44.681 45.100 -0.409 0.000 0.857 86 G HN 0.517 nan 8.290 nan 0.000 0.571 87 A N 3.112 125.922 122.820 -0.017 0.000 2.491 87 A HA 0.535 4.855 4.320 0.001 0.000 0.261 87 A C 0.511 178.227 177.584 0.221 0.000 1.101 87 A CA 0.112 52.207 52.037 0.098 0.000 0.772 87 A CB 0.032 19.063 19.000 0.052 0.000 1.043 87 A HN 0.555 nan 8.150 nan 0.000 0.501 88 M N 3.429 123.116 119.600 0.146 0.000 2.598 88 M HA 0.448 4.928 4.480 0.001 0.000 0.317 88 M C -2.324 174.035 176.300 0.098 0.000 1.179 88 M CA -2.200 53.174 55.300 0.123 0.000 0.936 88 M CB 1.091 33.751 32.600 0.099 0.000 1.713 88 M HN 0.503 nan 8.290 nan 0.000 0.460 89 P HA 0.238 nan 4.420 nan 0.000 0.277 89 P C -0.287 177.042 177.300 0.049 0.000 1.240 89 P CA -0.280 62.868 63.100 0.080 0.000 0.798 89 P CB 0.378 32.119 31.700 0.068 0.000 0.979 90 S N 0.618 116.342 115.700 0.039 0.000 2.587 90 S HA 0.186 4.657 4.470 0.001 0.000 0.260 90 S C 1.512 176.116 174.600 0.007 0.000 1.353 90 S CA 0.048 58.261 58.200 0.022 0.000 0.995 90 S CB 0.036 63.245 63.200 0.016 0.000 0.912 90 S HN 0.581 nan 8.310 nan 0.000 0.568 91 A N 1.220 124.043 122.820 0.005 0.000 1.902 91 A HA -0.110 4.211 4.320 0.001 0.000 0.217 91 A C 2.340 179.916 177.584 -0.014 0.000 1.181 91 A CA 1.698 53.735 52.037 -0.000 0.000 0.623 91 A CB -0.901 18.102 19.000 0.003 0.000 0.818 91 A HN 0.939 nan 8.150 nan 0.000 0.443 92 R N -1.054 119.434 120.500 -0.020 0.000 2.070 92 R HA -0.115 4.226 4.340 0.001 0.000 0.233 92 R C 2.005 178.261 176.300 -0.073 0.000 1.137 92 R CA 1.720 57.798 56.100 -0.037 0.000 0.945 92 R CB -0.426 29.854 30.300 -0.033 0.000 0.845 92 R HN 0.392 nan 8.270 nan 0.000 0.430 93 L N 1.128 122.301 121.223 -0.084 0.000 2.141 93 L HA -0.093 4.248 4.340 0.001 0.000 0.209 93 L C 2.452 179.264 176.870 -0.097 0.000 1.094 93 L CA 1.612 56.369 54.840 -0.138 0.000 0.763 93 L CB -0.562 41.435 42.059 -0.104 0.000 0.908 93 L HN 0.118 nan 8.230 nan 0.000 0.437 94 R N 0.002 120.474 120.500 -0.047 0.000 2.075 94 R HA -0.139 4.201 4.340 0.001 0.000 0.232 94 R C 2.182 178.459 176.300 -0.038 0.000 1.126 94 R CA 1.658 57.740 56.100 -0.031 0.000 0.963 94 R CB -0.312 29.982 30.300 -0.010 0.000 0.858 94 R HN 0.277 nan 8.270 nan 0.000 0.435 95 K N -0.258 120.120 120.400 -0.036 0.000 2.063 95 K HA -0.146 4.174 4.320 0.001 0.000 0.208 95 K C 1.878 178.453 176.600 -0.042 0.000 1.048 95 K CA 1.526 57.796 56.287 -0.029 0.000 0.928 95 K CB -0.334 32.153 32.500 -0.022 0.000 0.713 95 K HN 0.092 nan 8.250 nan 0.000 0.442 96 L N 1.743 122.918 121.223 -0.081 0.000 2.093 96 L HA -0.159 4.181 4.340 0.001 0.000 0.208 96 L C 2.183 179.002 176.870 -0.083 0.000 1.085 96 L CA 1.724 56.502 54.840 -0.103 0.000 0.755 96 L CB -0.370 41.554 42.059 -0.225 0.000 0.904 96 L HN 0.195 nan 8.230 nan 0.000 0.435 97 E N -1.194 118.952 120.200 -0.090 0.000 2.072 97 E HA -0.173 4.177 4.350 0.001 0.000 0.191 97 E C 2.076 178.636 176.600 -0.065 0.000 0.985 97 E CA 1.423 57.775 56.400 -0.079 0.000 0.801 97 E CB 0.039 29.696 29.700 -0.071 0.000 0.750 97 E HN 0.359 nan 8.360 nan 0.000 0.452 98 V N 1.185 121.075 119.914 -0.039 0.000 2.343 98 V HA -0.236 3.884 4.120 0.001 0.000 0.247 98 V C 2.328 178.442 176.094 0.033 0.000 1.051 98 V CA 2.139 64.438 62.300 -0.000 0.000 1.036 98 V CB -0.530 31.307 31.823 0.025 0.000 0.654 98 V HN 0.340 nan 8.190 nan 0.000 0.451 99 E N 0.057 120.269 120.200 0.020 0.000 2.058 99 E HA -0.250 4.100 4.350 0.001 0.000 0.194 99 E C 2.271 178.903 176.600 0.053 0.000 0.997 99 E CA 1.510 57.929 56.400 0.032 0.000 0.801 99 E CB -0.250 29.459 29.700 0.015 0.000 0.746 99 E HN 0.581 nan 8.360 nan 0.000 0.450 100 A N 1.078 123.934 122.820 0.060 0.000 1.898 100 A HA -0.180 4.140 4.320 0.001 0.000 0.216 100 A C 1.932 179.638 177.584 0.204 0.000 1.181 100 A CA 1.345 53.474 52.037 0.153 0.000 0.620 100 A CB -0.537 18.549 19.000 0.144 0.000 0.819 100 A HN 0.252 nan 8.150 nan 0.000 0.442 101 N N 0.464 119.210 118.700 0.077 0.000 2.166 101 N HA -0.148 4.593 4.740 0.001 0.000 0.186 101 N C 1.284 176.936 175.510 0.238 0.000 1.019 101 N CA 1.371 54.463 53.050 0.069 0.000 0.856 101 N CB -0.349 38.019 38.487 -0.198 0.000 0.993 101 N HN 0.455 nan 8.380 nan 0.000 0.426 102 N N 1.346 120.167 118.700 0.202 0.000 2.120 102 N HA -0.080 4.661 4.740 0.001 0.000 0.188 102 N C 1.729 177.312 175.510 0.122 0.000 1.024 102 N CA 1.029 54.187 53.050 0.179 0.000 0.852 102 N CB -0.388 38.170 38.487 0.118 0.000 1.003 102 N HN 0.213 nan 8.380 nan 0.000 0.424 103 A N 0.263 123.121 122.820 0.063 0.000 1.898 103 A HA -0.025 4.295 4.320 0.001 0.000 0.216 103 A C 1.859 179.385 177.584 -0.097 0.000 1.181 103 A CA 0.930 52.927 52.037 -0.066 0.000 0.620 103 A CB -0.794 18.089 19.000 -0.195 0.000 0.819 103 A HN 0.193 nan 8.150 nan 0.000 0.442 104 F N -0.038 119.967 119.950 0.091 0.000 2.558 104 F HA -0.026 4.501 4.527 0.000 0.000 0.298 104 F C 1.953 177.883 175.800 0.215 0.000 1.119 104 F CA 0.952 59.026 58.000 0.123 0.000 1.451 104 F CB -0.075 38.927 39.000 0.004 0.000 1.091 104 F HN 0.197 nan 8.300 nan 0.000 0.563 105 D N 0.101 120.697 120.400 0.327 0.000 2.117 105 D HA -0.145 4.495 4.640 0.001 0.000 0.198 105 D C 2.050 178.478 176.300 0.212 0.000 0.982 105 D CA 1.217 55.385 54.000 0.279 0.000 0.828 105 D CB -0.029 40.931 40.800 0.267 0.000 0.967 105 D HN 0.335 nan 8.370 nan 0.000 0.464 106 Q N -1.072 118.829 119.800 0.167 0.000 2.123 106 Q HA -0.159 4.181 4.340 0.001 0.000 0.199 106 Q C 2.015 178.112 176.000 0.160 0.000 0.966 106 Q CA 0.848 56.721 55.803 0.116 0.000 0.845 106 Q CB -0.244 28.531 28.738 0.062 0.000 0.907 106 Q HN 0.431 nan 8.270 nan 0.000 0.439 107 Y N 1.900 122.251 120.300 0.084 0.000 2.128 107 Y HA -0.291 4.259 4.550 0.001 0.000 0.284 107 Y C 2.523 178.615 175.900 0.320 0.000 1.154 107 Y CA 1.892 60.099 58.100 0.179 0.000 1.149 107 Y CB -0.060 38.492 38.460 0.154 0.000 0.976 107 Y HN -0.068 nan 8.280 nan 0.000 0.505 108 R N 0.239 121.023 120.500 0.474 0.000 2.080 108 R HA -0.234 4.107 4.340 0.001 0.000 0.236 108 R C 1.993 178.458 176.300 0.275 0.000 1.137 108 R CA 2.319 58.658 56.100 0.399 0.000 0.943 108 R CB -0.801 29.658 30.300 0.265 0.000 0.846 108 R HN 0.415 nan 8.270 nan 0.000 0.431 109 D N 0.146 120.644 120.400 0.164 0.000 2.123 109 D HA -0.142 4.498 4.640 0.001 0.000 0.196 109 D C 2.079 178.388 176.300 0.015 0.000 0.992 109 D CA 1.196 55.247 54.000 0.084 0.000 0.833 109 D CB -0.059 40.772 40.800 0.051 0.000 0.954 109 D HN 0.296 nan 8.370 nan 0.000 0.455 110 L N -1.118 120.082 121.223 -0.039 0.000 2.093 110 L HA -0.155 4.186 4.340 0.001 0.000 0.208 110 L C 1.948 178.618 176.870 -0.334 0.000 1.085 110 L CA 0.970 55.691 54.840 -0.198 0.000 0.755 110 L CB -0.327 41.576 42.059 -0.260 0.000 0.904 110 L HN 0.162 nan 8.230 nan 0.000 0.435 111 Y N -2.519 117.611 120.300 -0.282 0.000 2.479 111 Y HA 0.027 4.577 4.550 0.001 0.000 0.283 111 Y C 1.814 177.372 175.900 -0.570 0.000 1.109 111 Y CA 0.609 58.412 58.100 -0.494 0.000 1.239 111 Y CB 0.356 38.347 38.460 -0.781 0.000 1.108 111 Y HN -0.029 nan 8.280 nan 0.000 0.548 112 F N -0.711 119.191 119.950 -0.080 0.000 2.694 112 F HA 0.149 4.676 4.527 0.000 0.000 0.292 112 F C 0.571 176.326 175.800 -0.075 0.000 1.121 112 F CA 0.005 57.938 58.000 -0.112 0.000 1.352 112 F CB 0.153 39.086 39.000 -0.112 0.000 1.107 112 F HN -0.187 nan 8.300 nan 0.000 0.597 113 E N 0.699 120.959 120.200 0.100 0.000 2.389 113 E HA -0.118 4.232 4.350 0.001 0.000 0.243 113 E C 0.532 177.169 176.600 0.061 0.000 1.154 113 E CA 0.329 56.753 56.400 0.041 0.000 0.723 113 E CB -1.578 28.117 29.700 -0.008 0.000 1.261 113 E HN 0.638 nan 8.360 nan 0.000 0.390 114 G N -1.680 107.176 108.800 0.093 0.000 2.356 114 G HA2 0.479 4.440 3.960 0.001 0.000 0.266 114 G HA3 0.479 4.440 3.960 0.001 0.000 0.266 114 G C 0.263 175.206 174.900 0.072 0.000 1.312 114 G CA 0.029 45.172 45.100 0.071 0.000 0.922 114 G HN 1.027 nan 8.290 nan 0.000 0.480 115 G N -2.190 106.640 108.800 0.051 0.000 2.697 115 G HA2 0.292 4.252 3.960 0.001 0.000 0.240 115 G HA3 0.292 4.252 3.960 0.001 0.000 0.240 115 G C -0.234 174.682 174.900 0.027 0.000 1.346 115 G CA 0.621 45.733 45.100 0.021 0.000 0.887 115 G HN 1.884 nan 8.290 nan 0.000 0.569 116 V N 0.141 120.066 119.914 0.018 0.000 2.876 116 V HA 0.832 4.952 4.120 0.001 0.000 0.312 116 V C 0.403 176.540 176.094 0.072 0.000 1.085 116 V CA 0.146 62.492 62.300 0.077 0.000 0.945 116 V CB 1.957 33.838 31.823 0.097 0.000 1.017 116 V HN 1.879 nan 8.190 nan 0.000 0.428 117 S N 1.779 117.573 115.700 0.156 0.000 2.599 117 S HA 0.931 5.402 4.470 0.001 0.000 0.294 117 S C -0.783 173.897 174.600 0.134 0.000 1.094 117 S CA -0.679 57.601 58.200 0.134 0.000 0.931 117 S CB 2.171 65.481 63.200 0.183 0.000 1.093 117 S HN 0.705 nan 8.310 nan 0.000 0.488 118 S N 0.224 115.903 115.700 -0.034 0.000 2.535 118 S HA 0.639 5.109 4.470 0.001 0.000 0.272 118 S C -1.506 172.817 174.600 -0.461 0.000 1.149 118 S CA -0.715 57.296 58.200 -0.315 0.000 0.888 118 S CB 1.697 64.721 63.200 -0.293 0.000 1.110 118 S HN 0.809 nan 8.310 nan 0.000 0.463 119 V N 3.008 122.513 119.914 -0.682 0.000 2.531 119 V HA 0.540 4.660 4.120 0.001 0.000 0.301 119 V C -1.713 173.962 176.094 -0.698 0.000 1.034 119 V CA -0.595 61.389 62.300 -0.527 0.000 0.865 119 V CB 1.106 32.755 31.823 -0.289 0.000 0.995 119 V HN 0.901 nan 8.190 nan 0.000 0.424 120 Y N 4.707 125.004 120.300 -0.006 0.000 2.376 120 Y HA 0.741 5.292 4.550 0.001 0.000 0.340 120 Y C -0.079 175.927 175.900 0.176 0.000 0.965 120 Y CA -0.807 57.335 58.100 0.071 0.000 1.078 120 Y CB 1.747 40.283 38.460 0.127 0.000 1.193 120 Y HN 0.404 nan 8.280 nan 0.000 0.452 121 L N 2.814 124.209 121.223 0.287 0.000 2.319 121 L HA 0.644 4.984 4.340 0.001 0.000 0.267 121 L C -1.114 176.001 176.870 0.408 0.000 1.011 121 L CA -0.934 54.034 54.840 0.214 0.000 0.818 121 L CB 2.021 44.078 42.059 -0.002 0.000 1.316 121 L HN 0.844 nan 8.230 nan 0.000 0.432 122 W N -0.285 121.081 121.300 0.110 0.000 3.213 122 W HA 0.473 5.134 4.660 0.002 0.000 0.318 122 W C -1.322 175.270 176.519 0.121 0.000 1.248 122 W CA -0.825 56.579 57.345 0.098 0.000 1.187 122 W CB 0.527 30.049 29.460 0.103 0.000 1.403 122 W HN 0.230 nan 8.180 nan 0.000 0.556 123 D N 2.458 123.007 120.400 0.249 0.000 2.382 123 D HA 0.319 4.960 4.640 0.001 0.000 0.245 123 D C -0.072 176.307 176.300 0.131 0.000 1.120 123 D CA 0.397 54.480 54.000 0.139 0.000 0.890 123 D CB 1.360 42.232 40.800 0.121 0.000 1.201 123 D HN 0.375 nan 8.370 nan 0.000 0.433 124 L N 1.159 122.408 121.223 0.044 0.000 2.256 124 L HA 0.161 4.501 4.340 0.001 0.000 0.261 124 L C 1.396 178.256 176.870 -0.017 0.000 1.022 124 L CA -0.919 53.936 54.840 0.026 0.000 0.828 124 L CB 1.407 43.441 42.059 -0.041 0.000 1.374 124 L HN 0.219 nan 8.230 nan 0.000 0.436 125 D N -0.567 119.798 120.400 -0.059 0.000 2.103 125 D HA -0.193 4.447 4.640 0.001 0.000 0.190 125 D C 1.199 177.283 176.300 -0.361 0.000 0.997 125 D CA 1.833 55.694 54.000 -0.232 0.000 0.833 125 D CB 0.211 40.843 40.800 -0.280 0.000 0.961 125 D HN 0.372 nan 8.370 nan 0.000 0.447 126 H N -1.408 117.654 119.070 -0.013 0.000 2.472 126 H HA 0.515 5.072 4.556 0.001 0.000 0.287 126 H C 0.883 176.182 175.328 -0.048 0.000 1.112 126 H CA 0.412 56.447 56.048 -0.023 0.000 1.021 126 H CB 0.713 30.457 29.762 -0.031 0.000 1.635 126 H HN 0.215 nan 8.280 nan 0.000 0.559 127 G N 0.720 109.530 108.800 0.016 0.000 2.591 127 G HA2 0.191 4.152 3.960 0.001 0.000 0.104 127 G HA3 0.191 4.152 3.960 0.001 0.000 0.104 127 G C -1.612 173.302 174.900 0.024 0.000 1.097 127 G CA -0.235 44.847 45.100 -0.030 0.000 1.076 127 G HN 0.205 nan 8.290 nan 0.000 0.485 128 F N -1.260 118.552 119.950 -0.229 0.000 2.773 128 F HA 0.930 5.457 4.527 0.000 0.000 0.314 128 F C -0.349 175.176 175.800 -0.458 0.000 1.160 128 F CA -0.839 56.972 58.000 -0.315 0.000 0.920 128 F CB 1.101 39.936 39.000 -0.275 0.000 1.323 128 F HN 1.400 nan 8.300 nan 0.000 0.457 129 A N 0.245 122.701 122.820 -0.606 0.000 2.437 129 A HA 1.054 5.375 4.320 0.001 0.000 0.292 129 A C -0.518 176.490 177.584 -0.960 0.000 1.173 129 A CA -0.611 50.855 52.037 -0.951 0.000 0.785 129 A CB 1.372 19.551 19.000 -1.367 0.000 1.351 129 A HN 2.091 nan 8.150 nan 0.000 0.431 130 G N -1.747 106.581 108.800 -0.787 0.000 2.576 130 G HA2 0.606 4.566 3.960 0.001 0.000 0.290 130 G HA3 0.606 4.566 3.960 0.001 0.000 0.290 130 G C -1.939 172.870 174.900 -0.152 0.000 1.442 130 G CA 0.083 44.965 45.100 -0.363 0.000 0.792 130 G HN 1.670 nan 8.290 nan 0.000 0.491 131 V N 0.173 120.110 119.914 0.038 0.000 2.604 131 V HA 0.782 4.902 4.120 0.001 0.000 0.305 131 V C -1.105 174.936 176.094 -0.089 0.000 1.043 131 V CA -0.902 61.370 62.300 -0.047 0.000 0.888 131 V CB 1.522 33.287 31.823 -0.096 0.000 0.995 131 V HN 0.600 nan 8.190 nan 0.000 0.429 132 I N 7.216 127.694 120.570 -0.152 0.000 2.355 132 I HA 0.489 4.659 4.170 0.001 0.000 0.288 132 I C -0.399 175.669 176.117 -0.082 0.000 0.999 132 I CA 0.064 61.190 61.300 -0.290 0.000 1.163 132 I CB 1.544 39.134 38.000 -0.684 0.000 1.316 132 I HN 0.419 nan 8.210 nan 0.000 0.454 133 L N 7.273 128.462 121.223 -0.057 0.000 2.329 133 L HA 0.679 5.019 4.340 0.001 0.000 0.279 133 L C -0.637 176.255 176.870 0.037 0.000 1.014 133 L CA -0.562 54.300 54.840 0.038 0.000 0.814 133 L CB 1.586 43.700 42.059 0.092 0.000 1.257 133 L HN 0.429 nan 8.230 nan 0.000 0.424 134 I N 2.812 123.419 120.570 0.062 0.000 2.533 134 I HA 0.403 4.574 4.170 0.001 0.000 0.290 134 I C -0.702 175.418 176.117 0.005 0.000 1.056 134 I CA -0.661 60.616 61.300 -0.038 0.000 1.057 134 I CB 2.395 40.268 38.000 -0.212 0.000 1.240 134 I HN 0.412 nan 8.210 nan 0.000 0.423 135 K N 5.361 125.742 120.400 -0.032 0.000 2.463 135 K HA 0.594 4.914 4.320 0.001 0.000 0.255 135 K C -1.288 175.323 176.600 0.017 0.000 0.942 135 K CA -0.658 55.664 56.287 0.059 0.000 0.814 135 K CB 1.402 33.941 32.500 0.065 0.000 1.122 135 K HN 0.398 nan 8.250 nan 0.000 0.425 136 K N 2.746 123.212 120.400 0.111 0.000 2.541 136 K HA 0.717 5.038 4.320 0.001 0.000 0.250 136 K C -1.653 175.061 176.600 0.190 0.000 0.950 136 K CA -0.483 55.873 56.287 0.114 0.000 0.805 136 K CB 1.794 34.361 32.500 0.111 0.000 1.166 136 K HN 0.599 nan 8.250 nan 0.000 0.430 137 A N 2.843 125.744 122.820 0.136 0.000 2.306 137 A HA 0.697 5.017 4.320 0.001 0.000 0.314 137 A C 0.291 177.950 177.584 0.126 0.000 1.164 137 A CA -0.214 51.904 52.037 0.134 0.000 0.822 137 A CB 0.754 19.807 19.000 0.089 0.000 1.130 137 A HN 0.826 nan 8.150 nan 0.000 0.496 138 G N 0.493 109.374 108.800 0.134 0.000 2.527 138 G HA2 0.363 4.324 3.960 0.001 0.000 0.248 138 G HA3 0.363 4.324 3.960 0.001 0.000 0.248 138 G C 0.233 175.181 174.900 0.080 0.000 1.231 138 G CA 0.302 45.470 45.100 0.112 0.000 0.838 138 G HN 0.809 nan 8.290 nan 0.000 0.570 139 D N -1.084 119.354 120.400 0.063 0.000 2.363 139 D HA 0.150 4.790 4.640 0.001 0.000 0.226 139 D C 1.660 177.985 176.300 0.043 0.000 1.020 139 D CA 0.622 54.650 54.000 0.047 0.000 0.892 139 D CB -0.158 40.663 40.800 0.036 0.000 0.900 139 D HN 1.019 nan 8.370 nan 0.000 0.531 140 G N -0.483 108.348 108.800 0.052 0.000 2.159 140 G HA2 -0.295 3.666 3.960 0.001 0.000 0.256 140 G HA3 -0.295 3.666 3.960 0.001 0.000 0.256 140 G C 0.386 175.310 174.900 0.040 0.000 0.977 140 G CA 0.203 45.332 45.100 0.048 0.000 0.652 140 G HN 0.429 nan 8.290 nan 0.000 0.531 141 S N 0.300 116.022 115.700 0.036 0.000 2.566 141 S HA 0.358 4.828 4.470 0.001 0.000 0.280 141 S C 1.293 175.910 174.600 0.027 0.000 1.343 141 S CA 0.806 59.022 58.200 0.027 0.000 1.036 141 S CB 0.505 63.718 63.200 0.021 0.000 0.866 141 S HN 0.612 nan 8.310 nan 0.000 0.526 142 K N 0.958 121.370 120.400 0.021 0.000 3.020 142 K HA -0.235 4.085 4.320 0.001 0.000 0.266 142 K C -0.126 176.491 176.600 0.027 0.000 1.067 142 K CA 0.975 57.274 56.287 0.020 0.000 0.780 142 K CB -1.461 31.049 32.500 0.016 0.000 1.220 142 K HN 0.779 nan 8.250 nan 0.000 0.483 143 K N -1.328 119.090 120.400 0.030 0.000 3.281 143 K HA -0.202 4.118 4.320 0.001 0.000 0.295 143 K C -0.204 176.424 176.600 0.045 0.000 1.233 143 K CA 1.355 57.663 56.287 0.034 0.000 0.866 143 K CB -1.035 31.483 32.500 0.030 0.000 1.265 143 K HN 0.282 nan 8.250 nan 0.000 0.482 144 I N 1.540 122.141 120.570 0.052 0.000 2.339 144 I HA 0.206 4.376 4.170 0.001 0.000 0.290 144 I C 0.243 176.407 176.117 0.080 0.000 0.994 144 I CA -0.582 60.761 61.300 0.071 0.000 1.191 144 I CB 1.462 39.508 38.000 0.077 0.000 1.343 144 I HN -0.062 nan 8.210 nan 0.000 0.458 145 K N 4.071 124.525 120.400 0.089 0.000 2.258 145 K HA 0.627 4.947 4.320 0.001 0.000 0.284 145 K C 0.228 176.911 176.600 0.139 0.000 1.051 145 K CA -0.113 56.233 56.287 0.098 0.000 0.923 145 K CB 1.580 34.128 32.500 0.080 0.000 1.046 145 K HN 0.857 nan 8.250 nan 0.000 0.474 146 G N 0.637 109.528 108.800 0.151 0.000 2.563 146 G HA2 0.586 4.546 3.960 0.001 0.000 0.302 146 G HA3 0.586 4.546 3.960 0.001 0.000 0.302 146 G C -1.529 173.510 174.900 0.232 0.000 1.301 146 G CA -0.476 44.747 45.100 0.204 0.000 0.965 146 G HN 0.670 nan 8.290 nan 0.000 0.480 147 C N 2.088 121.580 119.300 0.320 0.000 2.880 147 C HA 0.834 5.294 4.460 0.001 0.000 0.320 147 C C -1.860 173.406 174.990 0.460 0.000 1.176 147 C CA -0.793 58.444 59.018 0.366 0.000 1.390 147 C CB 1.233 29.169 27.740 0.326 0.000 1.846 147 C HN 0.811 nan 8.230 nan 0.000 0.478 148 W N 5.228 126.659 121.300 0.219 0.000 2.538 148 W HA 0.557 5.217 4.660 0.000 0.000 0.322 148 W C -1.636 174.977 176.519 0.157 0.000 1.028 148 W CA -0.416 57.034 57.345 0.175 0.000 1.228 148 W CB 1.494 31.079 29.460 0.209 0.000 1.356 148 W HN 0.785 nan 8.180 nan 0.000 0.452 149 D N 3.270 123.765 120.400 0.158 0.000 2.308 149 D HA 0.334 4.975 4.640 0.001 0.000 0.242 149 D C -0.676 175.644 176.300 0.033 0.000 1.059 149 D CA -0.214 53.900 54.000 0.190 0.000 0.830 149 D CB 2.009 42.914 40.800 0.175 0.000 1.161 149 D HN -0.028 nan 8.370 nan 0.000 0.494 150 S N 1.581 117.416 115.700 0.225 0.000 2.437 150 S HA 0.521 4.992 4.470 0.001 0.000 0.305 150 S C -0.310 174.276 174.600 -0.024 0.000 1.109 150 S CA -0.626 57.637 58.200 0.105 0.000 1.099 150 S CB 0.445 63.870 63.200 0.376 0.000 1.004 150 S HN 0.338 nan 8.310 nan 0.000 0.475 151 I N 4.662 125.126 120.570 -0.177 0.000 2.437 151 I HA 0.276 4.446 4.170 0.001 0.000 0.279 151 I C -0.634 175.347 176.117 -0.228 0.000 1.028 151 I CA -0.449 60.790 61.300 -0.102 0.000 1.142 151 I CB 0.764 38.767 38.000 0.005 0.000 1.266 151 I HN 0.513 nan 8.210 nan 0.000 0.461 152 H N 5.858 124.914 119.070 -0.023 0.000 2.581 152 H HA 0.415 4.971 4.556 0.001 0.000 0.308 152 H C -0.674 174.595 175.328 -0.098 0.000 1.040 152 H CA -0.502 55.510 56.048 -0.059 0.000 1.231 152 H CB 2.161 31.858 29.762 -0.108 0.000 1.396 152 H HN 0.182 nan 8.280 nan 0.000 0.467 153 V N 4.723 124.650 119.914 0.021 0.000 2.370 153 V HA 0.187 4.308 4.120 0.001 0.000 0.283 153 V C 0.166 176.235 176.094 -0.041 0.000 1.023 153 V CA -0.692 61.579 62.300 -0.049 0.000 0.857 153 V CB 2.016 33.820 31.823 -0.032 0.000 0.985 153 V HN 0.410 nan 8.190 nan 0.000 0.443 154 V N 4.834 124.685 119.914 -0.106 0.000 2.604 154 V HA 0.589 4.710 4.120 0.001 0.000 0.305 154 V C -0.402 175.559 176.094 -0.221 0.000 1.043 154 V CA -0.337 61.896 62.300 -0.112 0.000 0.888 154 V CB 1.937 33.718 31.823 -0.071 0.000 0.995 154 V HN 1.029 nan 8.190 nan 0.000 0.429 155 E N 4.711 124.795 120.200 -0.194 0.000 2.158 155 E HA 0.625 4.975 4.350 0.001 0.000 0.271 155 E C -1.841 174.536 176.600 -0.372 0.000 0.911 155 E CA -0.562 55.671 56.400 -0.279 0.000 0.767 155 E CB 2.043 31.657 29.700 -0.143 0.000 1.120 155 E HN 0.533 nan 8.360 nan 0.000 0.405 156 V N 5.118 124.652 119.914 -0.634 0.000 2.407 156 V HA 0.221 4.341 4.120 0.001 0.000 0.291 156 V C -0.695 175.031 176.094 -0.614 0.000 1.018 156 V CA -0.718 61.081 62.300 -0.836 0.000 0.842 156 V CB 1.529 32.456 31.823 -1.493 0.000 0.996 156 V HN 0.717 nan 8.190 nan 0.000 0.426 157 Q N 3.956 123.517 119.800 -0.398 0.000 2.398 157 Q HA 0.452 4.793 4.340 0.001 0.000 0.251 157 Q C -0.320 175.586 176.000 -0.157 0.000 0.999 157 Q CA -0.312 55.374 55.803 -0.195 0.000 0.874 157 Q CB 1.947 30.633 28.738 -0.087 0.000 1.215 157 Q HN 0.699 nan 8.270 nan 0.000 0.470 164 T N -2.271 112.298 114.554 0.025 0.000 2.865 164 T HA 0.915 5.265 4.350 0.001 0.000 0.294 164 T C -0.452 174.277 174.700 0.048 0.000 1.119 164 T CA -0.045 62.082 62.100 0.045 0.000 1.007 164 T CB 1.811 70.709 68.868 0.049 0.000 1.225 164 T HN 1.891 nan 8.240 nan 0.000 0.515 165 A N 0.569 123.428 122.820 0.065 0.000 2.566 165 A HA 0.739 5.060 4.320 0.001 0.000 0.292 165 A C -1.483 176.050 177.584 -0.086 0.000 1.112 165 A CA -0.831 51.171 52.037 -0.057 0.000 0.707 165 A CB 1.205 20.111 19.000 -0.157 0.000 1.302 165 A HN 1.156 nan 8.150 nan 0.000 0.409 166 H N -0.136 118.766 119.070 -0.280 0.000 2.467 166 H HA 0.654 5.210 4.556 0.001 0.000 0.326 166 H C -1.802 173.296 175.328 -0.383 0.000 1.094 166 H CA -0.013 55.920 56.048 -0.191 0.000 1.253 166 H CB 0.534 30.226 29.762 -0.117 0.000 1.439 166 H HN 0.489 nan 8.280 nan 0.000 0.479 167 Y N 3.263 123.275 120.300 -0.480 0.000 2.352 167 Y HA 0.304 4.854 4.550 0.001 0.000 0.339 167 Y C 0.033 175.685 175.900 -0.414 0.000 0.992 167 Y CA -0.858 57.033 58.100 -0.349 0.000 1.100 167 Y CB 1.531 39.864 38.460 -0.213 0.000 1.192 167 Y HN 0.491 nan 8.280 nan 0.000 0.458 168 K N 3.766 124.099 120.400 -0.112 0.000 2.413 168 K HA 0.605 4.925 4.320 0.001 0.000 0.257 168 K C -2.041 174.546 176.600 -0.021 0.000 0.946 168 K CA -0.864 55.387 56.287 -0.060 0.000 0.823 168 K CB 1.113 33.609 32.500 -0.006 0.000 1.109 168 K HN 0.636 nan 8.250 nan 0.000 0.427 169 L N 3.489 124.711 121.223 -0.002 0.000 2.325 169 L HA 0.491 4.831 4.340 0.001 0.000 0.281 169 L C -1.315 175.578 176.870 0.038 0.000 1.004 169 L CA 0.177 55.027 54.840 0.017 0.000 0.823 169 L CB 2.028 44.097 42.059 0.016 0.000 1.236 169 L HN 0.571 nan 8.230 nan 0.000 0.415 170 T N 3.372 117.954 114.554 0.046 0.000 2.809 170 T HA 0.564 4.914 4.350 0.001 0.000 0.296 170 T C -0.506 174.224 174.700 0.051 0.000 1.015 170 T CA -0.413 61.716 62.100 0.049 0.000 0.954 170 T CB 0.899 69.798 68.868 0.052 0.000 0.950 170 T HN 0.620 nan 8.240 nan 0.000 0.450 171 S N 2.496 118.224 115.700 0.046 0.000 2.473 171 S HA 0.638 5.109 4.470 0.001 0.000 0.307 171 S C -0.071 174.481 174.600 -0.080 0.000 1.094 171 S CA -0.759 57.431 58.200 -0.016 0.000 1.070 171 S CB 1.528 64.800 63.200 0.120 0.000 1.019 171 S HN 0.625 nan 8.310 nan 0.000 0.480 172 T N 2.583 117.049 114.554 -0.147 0.000 2.807 172 T HA 0.550 4.900 4.350 0.001 0.000 0.279 172 T C -0.577 173.994 174.700 -0.214 0.000 0.993 172 T CA -0.461 61.560 62.100 -0.132 0.000 0.970 172 T CB 1.183 70.009 68.868 -0.071 0.000 0.950 172 T HN 0.339 nan 8.240 nan 0.000 0.441 173 V N 4.831 124.599 119.914 -0.244 0.000 2.448 173 V HA 0.502 4.622 4.120 0.001 0.000 0.295 173 V C -0.207 175.627 176.094 -0.434 0.000 1.025 173 V CA -0.790 61.275 62.300 -0.393 0.000 0.859 173 V CB 1.617 33.120 31.823 -0.534 0.000 0.988 173 V HN 0.852 nan 8.190 nan 0.000 0.431 174 M N 5.657 124.991 119.600 -0.443 0.000 2.336 174 M HA 0.640 5.121 4.480 0.001 0.000 0.342 174 M C -1.197 174.675 176.300 -0.713 0.000 1.128 174 M CA -0.689 54.310 55.300 -0.502 0.000 1.016 174 M CB 1.941 34.462 32.600 -0.133 0.000 1.665 174 M HN 0.469 nan 8.290 nan 0.000 0.445 175 L N 3.563 124.216 121.223 -0.950 0.000 2.439 175 L HA 0.618 4.959 4.340 0.001 0.000 0.270 175 L C -2.397 174.071 176.870 -0.668 0.000 0.972 175 L CA 0.016 54.427 54.840 -0.715 0.000 0.836 175 L CB 1.426 42.989 42.059 -0.827 0.000 1.255 175 L HN 0.685 nan 8.230 nan 0.000 0.404 176 W N 6.416 127.741 121.300 0.042 0.000 2.600 176 W HA 0.757 5.417 4.660 0.001 0.000 0.325 176 W C -1.243 175.346 176.519 0.118 0.000 1.034 176 W CA -0.548 56.854 57.345 0.095 0.000 1.226 176 W CB 1.543 31.044 29.460 0.068 0.000 1.379 176 W HN 0.271 nan 8.180 nan 0.000 0.466 177 L N 4.739 126.164 121.223 0.337 0.000 2.410 177 L HA 0.568 4.908 4.340 0.001 0.000 0.270 177 L C -0.466 176.540 176.870 0.226 0.000 0.983 177 L CA -0.994 54.006 54.840 0.267 0.000 0.822 177 L CB 1.759 43.987 42.059 0.281 0.000 1.285 177 L HN 0.401 nan 8.230 nan 0.000 0.409 178 Q N 1.697 121.604 119.800 0.179 0.000 2.309 178 Q HA 0.671 5.011 4.340 0.001 0.000 0.273 178 Q C -1.325 174.737 176.000 0.104 0.000 1.040 178 Q CA -0.682 55.202 55.803 0.136 0.000 0.834 178 Q CB 3.072 31.882 28.738 0.121 0.000 1.345 178 Q HN 0.492 nan 8.270 nan 0.000 0.414 179 T N 0.866 115.472 114.554 0.086 0.000 2.894 179 T HA 0.470 4.820 4.350 0.001 0.000 0.309 179 T C -1.221 173.511 174.700 0.054 0.000 1.208 179 T CA -0.414 61.727 62.100 0.067 0.000 1.016 179 T CB 1.117 70.025 68.868 0.066 0.000 1.192 179 T HN 0.579 nan 8.240 nan 0.000 0.491 180 N N 2.423 121.149 118.700 0.043 0.000 2.541 180 N HA 0.271 5.011 4.740 0.001 0.000 0.297 180 N C -0.638 174.890 175.510 0.029 0.000 1.503 180 N CA -0.319 52.752 53.050 0.034 0.000 0.919 180 N CB 0.639 39.144 38.487 0.029 0.000 1.305 180 N HN 0.506 nan 8.380 nan 0.000 0.501 181 K N -0.199 120.220 120.400 0.031 0.000 2.319 181 K HA 0.066 4.386 4.320 0.001 0.000 0.265 181 K C 1.324 177.938 176.600 0.023 0.000 1.000 181 K CA 0.089 56.392 56.287 0.026 0.000 0.943 181 K CB 0.625 33.142 32.500 0.027 0.000 0.950 181 K HN 0.169 nan 8.250 nan 0.000 0.485 182 T N -1.037 113.529 114.554 0.019 0.000 3.139 182 T HA -0.078 4.273 4.350 0.001 0.000 0.267 182 T C 1.689 176.400 174.700 0.018 0.000 1.164 182 T CA 0.575 62.685 62.100 0.017 0.000 1.075 182 T CB -0.511 68.366 68.868 0.014 0.000 0.904 182 T HN 0.688 nan 8.240 nan 0.000 0.540 183 G N 1.427 110.239 108.800 0.020 0.000 2.900 183 G HA2 -0.127 3.833 3.960 0.001 0.000 0.212 183 G HA3 -0.127 3.833 3.960 0.001 0.000 0.212 183 G C 1.121 176.032 174.900 0.019 0.000 1.359 183 G CA 2.289 47.401 45.100 0.020 0.000 0.800 183 G HN 1.134 nan 8.290 nan 0.000 0.680 184 S N -3.595 112.118 115.700 0.022 0.000 1.226 184 S HA -0.044 4.426 4.470 0.001 0.000 0.253 184 S C 2.006 176.622 174.600 0.026 0.000 0.581 184 S CA 1.592 59.808 58.200 0.026 0.000 0.983 184 S CB -1.641 61.577 63.200 0.030 0.000 0.923 184 S HN 2.584 nan 8.310 nan 0.000 0.488 185 G N 1.627 110.441 108.800 0.023 0.000 2.582 185 G HA2 -0.307 3.654 3.960 0.001 0.000 0.300 185 G HA3 -0.307 3.654 3.960 0.001 0.000 0.300 185 G C -0.037 174.879 174.900 0.028 0.000 1.300 185 G CA 0.625 45.738 45.100 0.023 0.000 0.959 185 G HN 1.669 nan 8.290 nan 0.000 0.548 186 T N 1.091 115.661 114.554 0.027 0.000 2.834 186 T HA 0.449 4.799 4.350 0.001 0.000 0.298 186 T C 0.420 175.144 174.700 0.039 0.000 0.966 186 T CA 0.922 63.042 62.100 0.033 0.000 1.141 186 T CB 0.721 69.606 68.868 0.029 0.000 0.905 186 T HN 0.614 nan 8.240 nan 0.000 0.535 187 M N 4.421 124.051 119.600 0.050 0.000 2.204 187 M HA 0.403 4.883 4.480 0.001 0.000 0.293 187 M C -1.308 175.039 176.300 0.078 0.000 0.994 187 M CA -0.699 54.637 55.300 0.060 0.000 0.925 187 M CB 1.151 33.789 32.600 0.064 0.000 1.577 187 M HN 0.401 nan 8.290 nan 0.000 0.439 188 N N 5.062 123.809 118.700 0.079 0.000 2.399 188 N HA 0.483 5.224 4.740 0.001 0.000 0.284 188 N C -2.349 173.222 175.510 0.102 0.000 1.025 188 N CA -0.404 52.710 53.050 0.107 0.000 0.885 188 N CB 2.007 40.557 38.487 0.105 0.000 1.339 188 N HN 0.715 nan 8.380 nan 0.000 0.487 189 L N 3.278 124.584 121.223 0.137 0.000 2.377 189 L HA 0.838 5.178 4.340 0.001 0.000 0.270 189 L C -0.224 176.746 176.870 0.168 0.000 0.991 189 L CA -0.192 54.705 54.840 0.094 0.000 0.851 189 L CB 1.051 43.185 42.059 0.124 0.000 1.218 189 L HN 0.654 nan 8.230 nan 0.000 0.420 190 G N 1.647 110.488 108.800 0.068 0.000 2.649 190 G HA2 0.783 4.744 3.960 0.001 0.000 0.290 190 G HA3 0.783 4.744 3.960 0.001 0.000 0.290 190 G C -0.680 174.059 174.900 -0.269 0.000 1.426 190 G CA -0.036 45.077 45.100 0.021 0.000 0.794 190 G HN 1.149 nan 8.290 nan 0.000 0.483 191 G N -1.109 107.211 108.800 -0.799 0.000 2.260 191 G HA2 0.623 4.584 3.960 0.001 0.000 0.250 191 G HA3 0.623 4.584 3.960 0.001 0.000 0.250 191 G C -0.373 174.147 174.900 -0.634 0.000 1.340 191 G CA 0.763 45.498 45.100 -0.608 0.000 1.056 191 G HN 2.377 nan 8.290 nan 0.000 0.471 192 S N -1.388 114.119 115.700 -0.322 0.000 2.596 192 S HA 0.827 5.297 4.470 0.001 0.000 0.270 192 S C -1.221 173.285 174.600 -0.156 0.000 1.155 192 S CA -0.865 57.179 58.200 -0.260 0.000 0.827 192 S CB 1.957 65.036 63.200 -0.202 0.000 1.130 192 S HN 1.144 nan 8.310 nan 0.000 0.467 193 L N 0.959 122.093 121.223 -0.148 0.000 2.381 193 L HA 0.732 5.073 4.340 0.001 0.000 0.268 193 L C -0.687 176.129 176.870 -0.090 0.000 0.997 193 L CA -0.571 54.209 54.840 -0.100 0.000 0.818 193 L CB 2.615 44.623 42.059 -0.085 0.000 1.310 193 L HN 0.816 nan 8.230 nan 0.000 0.416 194 T N 2.362 116.882 114.554 -0.056 0.000 2.863 194 T HA 0.668 5.019 4.350 0.001 0.000 0.285 194 T C -0.614 174.076 174.700 -0.016 0.000 1.009 194 T CA -0.794 61.283 62.100 -0.037 0.000 0.989 194 T CB 1.819 70.674 68.868 -0.021 0.000 1.004 194 T HN 0.379 nan 8.240 nan 0.000 0.455 195 R N 1.620 122.119 120.500 -0.002 0.000 2.836 195 R HA 0.593 4.934 4.340 0.001 0.000 0.269 195 R C -1.101 175.216 176.300 0.028 0.000 1.010 195 R CA -0.898 55.210 56.100 0.014 0.000 0.930 195 R CB 2.306 32.618 30.300 0.021 0.000 1.218 195 R HN 0.651 nan 8.270 nan 0.000 0.473 196 Q N 1.174 120.991 119.800 0.029 0.000 2.345 196 Q HA 0.622 4.962 4.340 0.001 0.000 0.275 196 Q C -1.489 174.530 176.000 0.031 0.000 1.063 196 Q CA -0.475 55.348 55.803 0.033 0.000 0.819 196 Q CB 2.598 31.356 28.738 0.032 0.000 1.356 196 Q HN 0.552 nan 8.270 nan 0.000 0.418 197 M N 1.766 121.382 119.600 0.027 0.000 2.501 197 M HA 0.477 4.957 4.480 0.001 0.000 0.293 197 M C -1.509 174.794 176.300 0.005 0.000 1.192 197 M CA -0.290 55.021 55.300 0.018 0.000 0.886 197 M CB 2.829 35.436 32.600 0.012 0.000 1.710 197 M HN 0.575 nan 8.290 nan 0.000 0.457 198 E N 1.473 121.675 120.200 0.002 0.000 2.369 198 E HA 0.728 5.079 4.350 0.001 0.000 0.270 198 E C -1.614 174.951 176.600 -0.057 0.000 0.909 198 E CA -0.971 55.401 56.400 -0.046 0.000 0.775 198 E CB 2.969 32.704 29.700 0.058 0.000 1.270 198 E HN 0.401 nan 8.360 nan 0.000 0.445 199 K N 1.223 121.510 120.400 -0.188 0.000 2.610 199 K HA 0.167 4.487 4.320 0.001 0.000 0.267 199 K C -2.119 174.462 176.600 -0.031 0.000 0.943 199 K CA -0.476 55.780 56.287 -0.051 0.000 0.862 199 K CB 1.207 33.693 32.500 -0.023 0.000 1.376 199 K HN 0.328 nan 8.250 nan 0.000 0.412 200 D N 2.737 123.211 120.400 0.124 0.000 2.177 200 D HA 0.273 4.913 4.640 0.001 0.000 0.247 200 D C -0.758 175.635 176.300 0.155 0.000 1.063 200 D CA -0.111 54.001 54.000 0.188 0.000 0.867 200 D CB 1.949 42.861 40.800 0.186 0.000 1.168 200 D HN 0.471 nan 8.370 nan 0.000 0.445 201 E N 0.187 120.518 120.200 0.218 0.000 2.383 201 E HA 0.270 4.621 4.350 0.001 0.000 0.275 201 E C -1.039 175.648 176.600 0.145 0.000 0.918 201 E CA -0.650 55.838 56.400 0.146 0.000 0.764 201 E CB 1.715 31.462 29.700 0.078 0.000 1.252 201 E HN 0.139 nan 8.360 nan 0.000 0.449 202 T N 1.125 115.723 114.554 0.073 0.000 2.926 202 T HA 0.254 4.604 4.350 0.001 0.000 0.307 202 T C -0.419 174.301 174.700 0.034 0.000 1.059 202 T CA -0.350 61.779 62.100 0.047 0.000 1.122 202 T CB 0.624 69.505 68.868 0.022 0.000 0.972 202 T HN 0.168 nan 8.240 nan 0.000 0.545 203 V N 3.361 123.275 119.914 0.000 0.000 2.417 203 V HA 0.759 4.880 4.120 0.001 0.000 0.291 203 V C 0.102 176.161 176.094 -0.058 0.000 1.024 203 V CA -0.538 61.719 62.300 -0.071 0.000 0.861 203 V CB 1.238 32.955 31.823 -0.177 0.000 0.985 203 V HN 1.172 nan 8.190 nan 0.000 0.436 204 S N 1.801 117.468 115.700 -0.057 0.000 2.661 204 S HA 0.365 4.835 4.470 0.001 0.000 0.268 204 S C 0.105 174.687 174.600 -0.029 0.000 1.162 204 S CA -0.631 57.549 58.200 -0.033 0.000 0.817 204 S CB 1.537 64.726 63.200 -0.019 0.000 1.141 204 S HN 0.405 nan 8.310 nan 0.000 0.477 205 D N 1.942 122.332 120.400 -0.018 0.000 2.116 205 D HA -0.089 4.551 4.640 0.001 0.000 0.193 205 D C 2.176 178.467 176.300 -0.014 0.000 0.998 205 D CA 2.393 56.385 54.000 -0.013 0.000 0.836 205 D CB -0.587 40.208 40.800 -0.008 0.000 0.951 205 D HN 0.666 nan 8.370 nan 0.000 0.449 206 S N -1.411 114.281 115.700 -0.014 0.000 2.489 206 S HA 0.038 4.509 4.470 0.001 0.000 0.228 206 S C 1.257 175.847 174.600 -0.018 0.000 0.995 206 S CA 0.144 58.336 58.200 -0.014 0.000 0.934 206 S CB 0.333 63.525 63.200 -0.012 0.000 0.771 206 S HN 0.008 nan 8.310 nan 0.000 0.522 207 S N 3.374 119.061 115.700 -0.022 0.000 2.128 207 S HA 0.428 4.899 4.470 0.001 0.000 0.157 207 S C -2.819 171.760 174.600 -0.036 0.000 1.650 207 S CA -1.533 56.650 58.200 -0.027 0.000 1.269 207 S CB 0.660 63.845 63.200 -0.024 0.000 1.227 207 S HN 0.296 nan 8.310 nan 0.000 0.405 208 P HA 0.202 nan 4.420 nan 0.000 0.274 208 P C 0.806 178.122 177.300 0.027 0.000 1.256 208 P CA -0.277 62.804 63.100 -0.031 0.000 0.795 208 P CB 0.523 32.226 31.700 0.005 0.000 1.038 209 H N 0.506 119.664 119.070 0.146 0.000 2.321 209 H HA -0.138 4.419 4.556 0.001 0.000 0.295 209 H C 1.868 177.291 175.328 0.157 0.000 1.102 209 H CA 1.667 57.864 56.048 0.247 0.000 1.266 209 H CB -0.446 29.534 29.762 0.363 0.000 1.363 209 H HN 0.277 nan 8.280 nan 0.000 0.492 210 I N 0.428 121.133 120.570 0.226 0.000 2.286 210 I HA -0.188 3.983 4.170 0.001 0.000 0.248 210 I C 2.738 178.871 176.117 0.026 0.000 1.115 210 I CA 1.059 62.437 61.300 0.129 0.000 1.392 210 I CB -1.324 36.718 38.000 0.071 0.000 1.065 210 I HN 0.129 nan 8.210 nan 0.000 0.418 211 A N 1.318 124.138 122.820 -0.001 0.000 1.898 211 A HA -0.196 4.124 4.320 0.001 0.000 0.216 211 A C 2.112 179.647 177.584 -0.081 0.000 1.181 211 A CA 1.667 53.674 52.037 -0.050 0.000 0.620 211 A CB -0.634 18.343 19.000 -0.040 0.000 0.819 211 A HN 0.401 nan 8.150 nan 0.000 0.442 212 N N 0.411 119.051 118.700 -0.100 0.000 2.043 212 N HA -0.132 4.608 4.740 0.001 0.000 0.193 212 N C 1.670 176.973 175.510 -0.344 0.000 1.037 212 N CA 1.788 54.670 53.050 -0.280 0.000 0.851 212 N CB -0.551 37.661 38.487 -0.459 0.000 1.027 212 N HN 0.572 nan 8.380 nan 0.000 0.422 213 I N 0.689 121.131 120.570 -0.213 0.000 2.286 213 I HA -0.166 4.005 4.170 0.001 0.000 0.248 213 I C 2.456 178.571 176.117 -0.003 0.000 1.115 213 I CA 1.207 62.453 61.300 -0.090 0.000 1.392 213 I CB -0.740 37.328 38.000 0.112 0.000 1.065 213 I HN 0.144 nan 8.210 nan 0.000 0.418 214 G N 1.013 109.810 108.800 -0.003 0.000 2.459 214 G HA2 -0.246 3.714 3.960 0.001 0.000 0.217 214 G HA3 -0.246 3.714 3.960 0.001 0.000 0.217 214 G C 1.800 176.659 174.900 -0.068 0.000 1.183 214 G CA 0.597 45.646 45.100 -0.086 0.000 0.776 214 G HN 0.296 nan 8.290 nan 0.000 0.552 215 R N -0.268 120.189 120.500 -0.071 0.000 2.096 215 R HA 0.068 4.408 4.340 0.001 0.000 0.235 215 R C 2.680 178.948 176.300 -0.053 0.000 1.127 215 R CA 0.844 56.918 56.100 -0.044 0.000 0.968 215 R CB -0.532 29.734 30.300 -0.056 0.000 0.861 215 R HN 0.318 nan 8.270 nan 0.000 0.440 216 L N 0.223 121.386 121.223 -0.100 0.000 1.989 216 L HA -0.221 4.119 4.340 0.001 0.000 0.211 216 L C 2.400 179.217 176.870 -0.089 0.000 1.071 216 L CA 1.267 56.049 54.840 -0.096 0.000 0.749 216 L CB -0.368 41.607 42.059 -0.139 0.000 0.890 216 L HN 0.042 nan 8.230 nan 0.000 0.431 217 V N -0.304 119.527 119.914 -0.138 0.000 2.343 217 V HA -0.327 3.794 4.120 0.001 0.000 0.247 217 V C 2.419 178.403 176.094 -0.183 0.000 1.051 217 V CA 2.094 64.212 62.300 -0.304 0.000 1.036 217 V CB -0.488 31.082 31.823 -0.421 0.000 0.654 217 V HN 0.525 nan 8.190 nan 0.000 0.451 218 E N 0.126 120.300 120.200 -0.043 0.000 2.038 218 E HA -0.282 4.068 4.350 0.001 0.000 0.195 218 E C 1.923 178.546 176.600 0.038 0.000 1.000 218 E CA 1.826 58.286 56.400 0.099 0.000 0.803 218 E CB -0.137 29.689 29.700 0.211 0.000 0.750 218 E HN 0.599 nan 8.360 nan 0.000 0.448 219 D N 0.230 120.647 120.400 0.027 0.000 2.116 219 D HA -0.217 4.424 4.640 0.001 0.000 0.193 219 D C 1.922 178.244 176.300 0.037 0.000 0.998 219 D CA 1.461 55.478 54.000 0.028 0.000 0.836 219 D CB -0.383 40.425 40.800 0.013 0.000 0.951 219 D HN 0.223 nan 8.370 nan 0.000 0.449 220 M N 0.800 120.422 119.600 0.035 0.000 2.080 220 M HA -0.166 4.314 4.480 0.001 0.000 0.260 220 M C 1.866 178.248 176.300 0.136 0.000 1.068 220 M CA 1.695 57.043 55.300 0.081 0.000 1.109 220 M CB -0.182 32.479 32.600 0.102 0.000 1.342 220 M HN -0.023 nan 8.290 nan 0.000 0.405 221 E N -0.837 119.456 120.200 0.155 0.000 2.107 221 E HA -0.176 4.174 4.350 0.001 0.000 0.191 221 E C 1.650 178.339 176.600 0.147 0.000 0.982 221 E CA 1.087 57.638 56.400 0.251 0.000 0.809 221 E CB -0.005 29.884 29.700 0.314 0.000 0.756 221 E HN 0.543 nan 8.360 nan 0.000 0.459 222 N N 1.028 119.752 118.700 0.039 0.000 2.104 222 N HA -0.199 4.541 4.740 0.001 0.000 0.190 222 N C 1.575 177.126 175.510 0.069 0.000 1.024 222 N CA 1.180 54.246 53.050 0.027 0.000 0.853 222 N CB -0.245 38.255 38.487 0.021 0.000 1.008 222 N HN 0.100 nan 8.380 nan 0.000 0.424 223 K N 0.722 121.164 120.400 0.069 0.000 2.009 223 K HA 0.005 4.325 4.320 0.001 0.000 0.210 223 K C 1.952 178.594 176.600 0.071 0.000 1.049 223 K CA 1.032 57.357 56.287 0.063 0.000 0.929 223 K CB -0.180 32.352 32.500 0.054 0.000 0.714 223 K HN 0.092 nan 8.250 nan 0.000 0.440 224 I N 0.670 121.292 120.570 0.088 0.000 2.286 224 I HA -0.267 3.904 4.170 0.001 0.000 0.248 224 I C 2.706 178.868 176.117 0.075 0.000 1.115 224 I CA 0.961 62.299 61.300 0.063 0.000 1.392 224 I CB -0.299 37.735 38.000 0.056 0.000 1.065 224 I HN 0.274 nan 8.210 nan 0.000 0.418 225 R N 0.572 121.174 120.500 0.171 0.000 2.083 225 R HA -0.225 4.115 4.340 0.001 0.000 0.237 225 R C 2.464 178.845 176.300 0.134 0.000 1.137 225 R CA 2.141 58.383 56.100 0.236 0.000 0.951 225 R CB -0.341 30.113 30.300 0.257 0.000 0.851 225 R HN 0.235 nan 8.270 nan 0.000 0.434 226 S N -0.693 115.067 115.700 0.100 0.000 2.368 226 S HA -0.107 4.364 4.470 0.001 0.000 0.225 226 S C 1.727 176.368 174.600 0.068 0.000 1.030 226 S CA 1.880 60.129 58.200 0.081 0.000 0.999 226 S CB -0.231 63.007 63.200 0.065 0.000 0.844 226 S HN 0.521 nan 8.310 nan 0.000 0.459 227 T N 2.759 117.343 114.554 0.050 0.000 2.777 227 T HA 0.068 4.418 4.350 0.001 0.000 0.266 227 T C 1.735 176.450 174.700 0.025 0.000 1.040 227 T CA 1.301 63.420 62.100 0.032 0.000 1.141 227 T CB -0.376 68.503 68.868 0.018 0.000 0.868 227 T HN 0.313 nan 8.240 nan 0.000 0.444 228 L N 1.457 122.676 121.223 -0.005 0.000 2.012 228 L HA -0.163 4.178 4.340 0.001 0.000 0.210 228 L C 2.709 179.556 176.870 -0.038 0.000 1.073 228 L CA 1.357 56.156 54.840 -0.068 0.000 0.748 228 L CB -0.700 41.208 42.059 -0.252 0.000 0.891 228 L HN 0.397 nan 8.230 nan 0.000 0.431 229 N N 0.120 118.861 118.700 0.068 0.000 2.069 229 N HA -0.241 4.499 4.740 0.001 0.000 0.191 229 N C 1.735 177.359 175.510 0.189 0.000 1.031 229 N CA 1.662 54.851 53.050 0.233 0.000 0.852 229 N CB 0.080 38.703 38.487 0.227 0.000 1.018 229 N HN 0.445 nan 8.380 nan 0.000 0.423 230 E N 0.032 120.297 120.200 0.108 0.000 2.077 230 E HA -0.136 4.214 4.350 0.001 0.000 0.193 230 E C 2.077 178.704 176.600 0.046 0.000 0.989 230 E CA 0.823 57.271 56.400 0.081 0.000 0.800 230 E CB 0.113 29.845 29.700 0.054 0.000 0.746 230 E HN 0.398 nan 8.360 nan 0.000 0.452 231 I N -0.023 120.561 120.570 0.023 0.000 2.233 231 I HA -0.197 3.974 4.170 0.001 0.000 0.243 231 I C 2.068 178.123 176.117 -0.103 0.000 1.093 231 I CA 1.437 62.720 61.300 -0.028 0.000 1.380 231 I CB -1.039 36.947 38.000 -0.024 0.000 1.067 231 I HN 0.122 nan 8.210 nan 0.000 0.413 232 Y N 0.318 120.386 120.300 -0.388 0.000 2.184 232 Y HA -0.126 4.425 4.550 0.001 0.000 0.290 232 Y C 2.354 177.931 175.900 -0.538 0.000 1.129 232 Y CA 1.691 59.405 58.100 -0.642 0.000 1.144 232 Y CB -0.614 37.109 38.460 -1.229 0.000 0.995 232 Y HN 0.022 nan 8.280 nan 0.000 0.513 233 F N -2.466 117.583 119.950 0.165 0.000 2.731 233 F HA 0.275 4.803 4.527 0.001 0.000 0.298 233 F C 2.071 177.905 175.800 0.057 0.000 1.106 233 F CA 0.337 58.395 58.000 0.097 0.000 1.329 233 F CB -0.101 38.952 39.000 0.088 0.000 1.100 233 F HN -0.050 nan 8.300 nan 0.000 0.592 234 G N 0.085 108.978 108.800 0.154 0.000 2.760 234 G HA2 -0.041 3.919 3.960 0.001 0.000 0.214 234 G HA3 -0.041 3.919 3.960 0.001 0.000 0.214 234 G C 1.382 176.307 174.900 0.042 0.000 1.212 234 G CA 0.128 45.285 45.100 0.095 0.000 0.858 234 G HN -0.031 nan 8.290 nan 0.000 0.611 235 K N 0.664 121.069 120.400 0.007 0.000 2.002 235 K HA -0.084 4.236 4.320 0.001 0.000 0.209 235 K C 2.817 179.394 176.600 -0.040 0.000 1.048 235 K CA 2.272 58.547 56.287 -0.021 0.000 0.930 235 K CB -0.836 31.640 32.500 -0.040 0.000 0.714 235 K HN 0.398 nan 8.250 nan 0.000 0.438 236 T N -1.453 113.055 114.554 -0.077 0.000 2.821 236 T HA -0.123 4.228 4.350 0.001 0.000 0.267 236 T C 1.936 176.616 174.700 -0.033 0.000 1.046 236 T CA 1.424 63.472 62.100 -0.088 0.000 1.139 236 T CB -0.231 68.537 68.868 -0.167 0.000 0.871 236 T HN 0.069 nan 8.240 nan 0.000 0.454 237 K N 1.554 121.957 120.400 0.006 0.000 2.057 237 K HA -0.091 4.229 4.320 0.001 0.000 0.207 237 K C 1.895 178.509 176.600 0.023 0.000 1.049 237 K CA 1.688 57.997 56.287 0.037 0.000 0.931 237 K CB -0.734 31.815 32.500 0.082 0.000 0.714 237 K HN 0.316 nan 8.250 nan 0.000 0.440 238 D N 0.170 120.581 120.400 0.018 0.000 2.144 238 D HA -0.138 4.502 4.640 0.001 0.000 0.199 238 D C 1.896 178.197 176.300 0.002 0.000 0.984 238 D CA 1.213 55.221 54.000 0.012 0.000 0.834 238 D CB -0.108 40.698 40.800 0.010 0.000 0.955 238 D HN 0.286 nan 8.370 nan 0.000 0.465 239 I N 0.256 120.821 120.570 -0.008 0.000 2.179 239 I HA -0.230 3.941 4.170 0.001 0.000 0.242 239 I C 2.433 178.545 176.117 -0.008 0.000 1.088 239 I CA 0.569 61.861 61.300 -0.014 0.000 1.357 239 I CB -0.236 37.748 38.000 -0.028 0.000 1.051 239 I HN -0.113 nan 8.210 nan 0.000 0.409 240 V N 1.406 121.317 119.914 -0.005 0.000 2.252 240 V HA -0.320 3.801 4.120 0.001 0.000 0.249 240 V C 2.117 178.215 176.094 0.006 0.000 1.056 240 V CA 2.170 64.471 62.300 0.002 0.000 1.022 240 V CB -0.898 30.930 31.823 0.009 0.000 0.641 240 V HN 0.469 nan 8.190 nan 0.000 0.445 241 N N 0.753 119.459 118.700 0.010 0.000 2.348 241 N HA -0.106 4.635 4.740 0.001 0.000 0.185 241 N C 1.611 177.126 175.510 0.007 0.000 1.019 241 N CA 1.485 54.542 53.050 0.011 0.000 0.880 241 N CB -0.453 38.044 38.487 0.015 0.000 0.965 241 N HN 0.566 nan 8.380 nan 0.000 0.437 242 G N -0.615 108.187 108.800 0.004 0.000 3.088 242 G HA2 0.114 4.075 3.960 0.001 0.000 0.217 242 G HA3 0.114 4.075 3.960 0.001 0.000 0.217 242 G C 1.462 176.362 174.900 0.001 0.000 1.159 242 G CA -0.263 44.838 45.100 0.002 0.000 0.760 242 G HN 0.170 nan 8.290 nan 0.000 0.550 243 L N -0.329 120.895 121.223 0.001 0.000 2.056 243 L HA 0.107 4.447 4.340 0.001 0.000 0.207 243 L C 1.973 178.843 176.870 0.001 0.000 1.078 243 L CA 0.997 55.836 54.840 -0.001 0.000 0.749 243 L CB -0.130 41.928 42.059 -0.001 0.000 0.901 243 L HN 0.133 nan 8.230 nan 0.000 0.433 244 R N 0.000 120.502 120.500 0.003 0.000 2.786 244 R HA 0.000 4.340 4.340 0.001 0.000 0.208 244 R CA 0.000 56.103 56.100 0.004 0.000 0.921 244 R CB 0.000 30.303 30.300 0.005 0.000 0.687 244 R HN 0.000 nan 8.270 nan 0.000 0.535