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 3ftd_1_A DATA FIRST_RESID 7 DATA SEQUENCE SFGQHLLVSE GVLKKIAEEL NIEEGNTVVE VGGGTGNLTK VLLQHPLKKL DATA SEQUENCE YVIELDREMV ENLKSIGDER LEVINEDASK FPFCSLGKEL KVVGNLPYNV DATA SEQUENCE ASLIIENTVY NKDCVPLAVF MVQKEVAEKL QGKKDTGWLS VFVRTFYDVN DATA SEQUENCE YVMTVPPRFF VPPPKVQSAV IKLVKNEKFP VKDLKNYKKF LTKIFQNRRK DATA SEQUENCE VLRKKIPEEL LKEAGINPDA RVEQLSLEDF FKLYRLIEDS 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.361 174.600 -0.398 0.000 1.055 7 S CA 0.000 57.930 58.200 -0.450 0.000 1.107 7 S CB 0.000 62.993 63.200 -0.345 0.000 0.593 8 F N 1.267 121.206 119.950 -0.018 0.000 2.403 8 F HA 0.614 5.256 4.527 0.192 0.000 0.326 8 F C 1.740 177.522 175.800 -0.029 0.000 1.099 8 F CA 0.264 58.255 58.000 -0.015 0.000 1.036 8 F CB -0.044 38.959 39.000 0.004 0.000 1.336 8 F HN 0.912 nan 8.300 nan 0.000 0.497 9 G N 0.600 109.530 108.800 0.217 0.000 2.225 9 G HA2 -0.265 3.817 3.960 0.202 0.000 0.267 9 G HA3 -0.265 3.817 3.960 0.202 0.000 0.267 9 G C 0.907 175.808 174.900 0.002 0.000 1.024 9 G CA 0.362 45.521 45.100 0.099 0.000 0.784 9 G HN 0.509 nan 8.290 nan 0.000 0.507 10 Q N -1.184 118.552 119.800 -0.107 0.000 2.224 10 Q HA -0.039 4.423 4.340 0.202 0.000 0.203 10 Q C 1.841 177.581 176.000 -0.434 0.000 0.970 10 Q CA 2.068 57.663 55.803 -0.348 0.000 0.865 10 Q CB 0.003 28.384 28.738 -0.594 0.000 0.922 10 Q HN 0.936 nan 8.270 nan 0.000 0.445 11 H N -2.026 117.088 119.070 0.074 0.000 3.091 11 H HA 0.305 4.974 4.556 0.189 0.000 0.249 11 H C -0.267 175.105 175.328 0.074 0.000 0.985 11 H CA -0.282 55.806 56.048 0.066 0.000 1.177 11 H CB 1.047 30.847 29.762 0.062 0.000 1.456 11 H HN -0.044 nan 8.280 nan 0.000 0.467 12 L N 1.128 122.459 121.223 0.181 0.000 2.493 12 L HA 0.452 4.913 4.340 0.202 0.000 0.265 12 L C -2.079 174.876 176.870 0.141 0.000 0.954 12 L CA -0.680 54.260 54.840 0.166 0.000 0.844 12 L CB 1.888 44.055 42.059 0.180 0.000 1.302 12 L HN 0.037 nan 8.230 nan 0.000 0.405 13 L N 5.480 126.788 121.223 0.141 0.000 2.333 13 L HA 0.752 5.214 4.340 0.202 0.000 0.280 13 L C -0.962 175.981 176.870 0.122 0.000 1.004 13 L CA -0.930 53.975 54.840 0.108 0.000 0.820 13 L CB 2.027 44.129 42.059 0.073 0.000 1.247 13 L HN 0.372 nan 8.230 nan 0.000 0.416 14 V N 1.641 121.600 119.914 0.074 0.000 2.495 14 V HA 0.255 4.497 4.120 0.202 0.000 0.298 14 V C 0.355 176.425 176.094 -0.040 0.000 1.031 14 V CA -0.697 61.591 62.300 -0.020 0.000 0.871 14 V CB 1.883 33.710 31.823 0.006 0.000 0.988 14 V HN 0.843 nan 8.190 nan 0.000 0.432 15 S N 3.212 118.876 115.700 -0.061 0.000 2.593 15 S HA -0.043 4.548 4.470 0.202 0.000 0.300 15 S C 1.291 175.897 174.600 0.011 0.000 1.267 15 S CA -0.008 58.205 58.200 0.021 0.000 1.065 15 S CB 0.380 63.700 63.200 0.201 0.000 0.807 15 S HN 0.766 nan 8.310 nan 0.000 0.499 16 E N 4.231 124.442 120.200 0.017 0.000 2.153 16 E HA -0.102 4.369 4.350 0.202 0.000 0.194 16 E C 2.121 178.725 176.600 0.008 0.000 0.988 16 E CA 1.327 57.733 56.400 0.010 0.000 0.811 16 E CB -0.821 28.887 29.700 0.013 0.000 0.746 16 E HN 0.911 nan 8.360 nan 0.000 0.466 17 G N 0.778 109.593 108.800 0.025 0.000 2.422 17 G HA2 -0.201 3.880 3.960 0.202 0.000 0.218 17 G HA3 -0.201 3.880 3.960 0.202 0.000 0.218 17 G C 1.828 176.707 174.900 -0.034 0.000 1.146 17 G CA 0.819 45.928 45.100 0.014 0.000 0.769 17 G HN 0.188 nan 8.290 nan 0.000 0.547 18 V N 0.958 120.834 119.914 -0.065 0.000 2.307 18 V HA -0.088 4.154 4.120 0.202 0.000 0.245 18 V C 2.903 178.942 176.094 -0.092 0.000 1.045 18 V CA 1.314 63.529 62.300 -0.142 0.000 1.024 18 V CB -0.416 31.265 31.823 -0.237 0.000 0.651 18 V HN 0.341 nan 8.190 nan 0.000 0.449 19 L N -0.445 120.744 121.223 -0.058 0.000 2.046 19 L HA -0.206 4.256 4.340 0.202 0.000 0.208 19 L C 2.603 179.452 176.870 -0.035 0.000 1.077 19 L CA 1.721 56.537 54.840 -0.040 0.000 0.747 19 L CB -0.716 41.330 42.059 -0.023 0.000 0.896 19 L HN 0.291 nan 8.230 nan 0.000 0.432 20 K N 0.192 120.582 120.400 -0.016 0.000 2.097 20 K HA -0.225 4.216 4.320 0.202 0.000 0.206 20 K C 2.174 178.767 176.600 -0.012 0.000 1.049 20 K CA 1.268 57.562 56.287 0.011 0.000 0.933 20 K CB -0.078 32.436 32.500 0.023 0.000 0.717 20 K HN 0.020 nan 8.250 nan 0.000 0.442 21 K N 1.739 122.114 120.400 -0.042 0.000 2.057 21 K HA -0.051 4.391 4.320 0.202 0.000 0.206 21 K C 1.749 178.301 176.600 -0.079 0.000 1.050 21 K CA 1.079 57.331 56.287 -0.059 0.000 0.935 21 K CB -0.206 32.245 32.500 -0.082 0.000 0.715 21 K HN 0.050 nan 8.250 nan 0.000 0.439 22 I N 0.551 121.069 120.570 -0.088 0.000 2.163 22 I HA -0.287 4.004 4.170 0.202 0.000 0.243 22 I C 2.279 178.315 176.117 -0.134 0.000 1.085 22 I CA 1.382 62.619 61.300 -0.104 0.000 1.347 22 I CB -0.431 37.517 38.000 -0.087 0.000 1.044 22 I HN 0.272 nan 8.210 nan 0.000 0.408 23 A N 0.264 122.998 122.820 -0.143 0.000 1.933 23 A HA -0.231 4.211 4.320 0.202 0.000 0.218 23 A C 2.182 179.592 177.584 -0.290 0.000 1.175 23 A CA 1.715 53.594 52.037 -0.264 0.000 0.628 23 A CB -0.589 18.231 19.000 -0.300 0.000 0.814 23 A HN 0.455 nan 8.150 nan 0.000 0.444 24 E N -0.348 119.769 120.200 -0.138 0.000 2.110 24 E HA -0.170 4.302 4.350 0.202 0.000 0.193 24 E C 1.817 178.366 176.600 -0.085 0.000 0.988 24 E CA 1.051 57.411 56.400 -0.066 0.000 0.804 24 E CB -0.091 29.605 29.700 -0.007 0.000 0.745 24 E HN 0.487 nan 8.360 nan 0.000 0.458 25 E N 0.466 120.606 120.200 -0.100 0.000 2.265 25 E HA -0.133 4.338 4.350 0.202 0.000 0.196 25 E C 1.959 178.491 176.600 -0.113 0.000 0.996 25 E CA 0.592 56.934 56.400 -0.097 0.000 0.832 25 E CB -0.007 29.630 29.700 -0.105 0.000 0.756 25 E HN 0.361 nan 8.360 nan 0.000 0.491 26 L N 0.416 121.552 121.223 -0.146 0.000 2.478 26 L HA -0.055 4.406 4.340 0.202 0.000 0.223 26 L C 0.554 177.356 176.870 -0.114 0.000 1.140 26 L CA 0.062 54.812 54.840 -0.151 0.000 0.842 26 L CB -0.430 41.513 42.059 -0.193 0.000 0.953 26 L HN 0.120 nan 8.230 nan 0.000 0.452 27 N N 1.041 119.684 118.700 -0.095 0.000 2.705 27 N HA -0.214 4.648 4.740 0.202 0.000 0.255 27 N C -0.329 175.155 175.510 -0.043 0.000 1.008 27 N CA 0.183 53.202 53.050 -0.051 0.000 0.742 27 N CB -0.828 37.636 38.487 -0.038 0.000 0.906 27 N HN 0.053 nan 8.380 nan 0.000 0.541 28 I N 1.308 121.844 120.570 -0.057 0.000 2.587 28 I HA 0.026 4.317 4.170 0.202 0.000 0.284 28 I C 1.180 177.310 176.117 0.023 0.000 1.134 28 I CA 0.502 61.783 61.300 -0.031 0.000 1.410 28 I CB -0.086 37.882 38.000 -0.054 0.000 1.392 28 I HN 0.461 nan 8.210 nan 0.000 0.545 29 E N 4.552 124.756 120.200 0.007 0.000 2.359 29 E HA 0.445 4.917 4.350 0.202 0.000 0.266 29 E C -0.742 175.863 176.600 0.008 0.000 0.920 29 E CA -1.022 55.385 56.400 0.012 0.000 0.788 29 E CB 1.308 31.010 29.700 0.003 0.000 1.279 29 E HN 0.344 nan 8.360 nan 0.000 0.438 30 E N -0.035 120.169 120.200 0.007 0.000 2.608 30 E HA 0.127 4.598 4.350 0.202 0.000 0.259 30 E C 0.834 177.434 176.600 0.000 0.000 0.951 30 E CA 2.334 58.735 56.400 0.002 0.000 0.945 30 E CB 0.022 29.722 29.700 0.001 0.000 0.916 30 E HN 0.842 nan 8.360 nan 0.000 0.477 31 G N 3.699 112.498 108.800 -0.001 0.000 2.195 31 G HA2 -0.337 3.744 3.960 0.202 0.000 0.246 31 G HA3 -0.337 3.744 3.960 0.202 0.000 0.246 31 G C 0.167 175.068 174.900 0.000 0.000 0.984 31 G CA 0.159 45.259 45.100 -0.000 0.000 0.633 31 G HN 0.655 nan 8.290 nan 0.000 0.525 32 N N 1.050 119.748 118.700 -0.003 0.000 2.492 32 N HA 0.389 5.250 4.740 0.202 0.000 0.260 32 N C -0.335 175.171 175.510 -0.006 0.000 1.215 32 N CA 0.761 53.808 53.050 -0.006 0.000 0.923 32 N CB 0.430 38.907 38.487 -0.016 0.000 1.092 32 N HN 0.149 nan 8.380 nan 0.000 0.448 33 T N 1.748 116.307 114.554 0.008 0.000 2.771 33 T HA 0.348 4.819 4.350 0.202 0.000 0.281 33 T C -0.189 174.522 174.700 0.019 0.000 0.982 33 T CA -0.533 61.583 62.100 0.026 0.000 0.978 33 T CB 1.263 70.188 68.868 0.095 0.000 0.930 33 T HN 0.043 nan 8.240 nan 0.000 0.447 34 V N 3.849 123.764 119.914 0.001 0.000 2.555 34 V HA 0.552 4.793 4.120 0.202 0.000 0.302 34 V C -0.358 175.746 176.094 0.018 0.000 1.038 34 V CA -0.766 61.518 62.300 -0.027 0.000 0.887 34 V CB 2.100 33.883 31.823 -0.066 0.000 0.991 34 V HN 0.677 nan 8.190 nan 0.000 0.434 35 V N 3.802 123.694 119.914 -0.037 0.000 2.376 35 V HA 0.418 4.659 4.120 0.202 0.000 0.287 35 V C -0.098 175.935 176.094 -0.100 0.000 1.015 35 V CA -0.544 61.730 62.300 -0.044 0.000 0.834 35 V CB 1.514 33.226 31.823 -0.185 0.000 1.001 35 V HN 0.955 nan 8.190 nan 0.000 0.428 36 E N 4.353 124.526 120.200 -0.044 0.000 2.175 36 E HA 0.670 5.142 4.350 0.202 0.000 0.278 36 E C -0.828 175.766 176.600 -0.009 0.000 0.969 36 E CA -0.438 55.939 56.400 -0.039 0.000 0.796 36 E CB 1.991 31.668 29.700 -0.038 0.000 1.104 36 E HN 0.632 nan 8.360 nan 0.000 0.395 37 V N 0.970 120.901 119.914 0.028 0.000 3.155 37 V HA 0.955 5.196 4.120 0.202 0.000 0.313 37 V C 0.486 176.619 176.094 0.064 0.000 1.162 37 V CA 0.188 62.527 62.300 0.065 0.000 1.048 37 V CB 0.814 32.717 31.823 0.134 0.000 1.092 37 V HN 1.020 nan 8.190 nan 0.000 0.447 38 G N 0.182 109.011 108.800 0.048 0.000 2.527 38 G HA2 0.344 4.425 3.960 0.202 0.000 0.227 38 G HA3 0.344 4.425 3.960 0.202 0.000 0.227 38 G C 0.237 175.153 174.900 0.027 0.000 1.291 38 G CA 0.079 45.197 45.100 0.031 0.000 0.904 38 G HN 2.265 nan 8.290 nan 0.000 0.577 39 G N -1.758 107.063 108.800 0.036 0.000 2.509 39 G HA2 0.703 4.784 3.960 0.202 0.000 0.328 39 G HA3 0.703 4.784 3.960 0.202 0.000 0.328 39 G C 1.282 176.219 174.900 0.062 0.000 1.194 39 G CA 1.028 46.157 45.100 0.048 0.000 0.967 39 G HN 2.542 nan 8.290 nan 0.000 0.488 40 G N -0.844 108.005 108.800 0.082 0.000 2.305 40 G HA2 -0.227 3.854 3.960 0.202 0.000 0.287 40 G HA3 -0.227 3.854 3.960 0.202 0.000 0.287 40 G C 1.194 176.097 174.900 0.006 0.000 1.036 40 G CA 1.592 46.737 45.100 0.075 0.000 0.887 40 G HN 1.701 nan 8.290 nan 0.000 0.505 41 T N -3.144 111.403 114.554 -0.011 0.000 2.915 41 T HA 0.098 4.570 4.350 0.202 0.000 0.269 41 T C 2.502 177.065 174.700 -0.228 0.000 1.071 41 T CA 1.537 63.591 62.100 -0.077 0.000 1.132 41 T CB -0.277 68.564 68.868 -0.044 0.000 0.878 41 T HN 1.151 nan 8.240 nan 0.000 0.479 42 G N 2.196 110.797 108.800 -0.332 0.000 2.480 42 G HA2 -0.263 3.819 3.960 0.202 0.000 0.216 42 G HA3 -0.263 3.819 3.960 0.202 0.000 0.216 42 G C 1.733 176.152 174.900 -0.801 0.000 1.200 42 G CA 0.781 45.253 45.100 -1.047 0.000 0.782 42 G HN 0.488 nan 8.290 nan 0.000 0.554 43 N N 0.145 118.643 118.700 -0.337 0.000 2.216 43 N HA -0.044 4.818 4.740 0.202 0.000 0.183 43 N C 2.068 177.504 175.510 -0.123 0.000 1.017 43 N CA 0.692 53.648 53.050 -0.158 0.000 0.861 43 N CB -0.310 38.162 38.487 -0.026 0.000 0.986 43 N HN 0.250 nan 8.380 nan 0.000 0.428 44 L N 1.408 122.564 121.223 -0.112 0.000 2.093 44 L HA -0.049 4.412 4.340 0.202 0.000 0.208 44 L C 1.934 178.745 176.870 -0.099 0.000 1.085 44 L CA 1.663 56.455 54.840 -0.080 0.000 0.755 44 L CB -1.134 40.891 42.059 -0.055 0.000 0.904 44 L HN 0.043 nan 8.230 nan 0.000 0.435 45 T N -0.327 114.134 114.554 -0.155 0.000 2.746 45 T HA -0.202 4.269 4.350 0.202 0.000 0.267 45 T C 1.861 176.495 174.700 -0.109 0.000 1.039 45 T CA 1.800 63.814 62.100 -0.143 0.000 1.142 45 T CB -0.141 68.607 68.868 -0.199 0.000 0.866 45 T HN 0.365 nan 8.240 nan 0.000 0.444 46 K N 0.488 120.808 120.400 -0.133 0.000 2.097 46 K HA -0.027 4.415 4.320 0.202 0.000 0.206 46 K C 2.288 178.879 176.600 -0.015 0.000 1.049 46 K CA 0.845 57.097 56.287 -0.059 0.000 0.933 46 K CB -0.326 32.151 32.500 -0.039 0.000 0.717 46 K HN 0.154 nan 8.250 nan 0.000 0.442 47 V N 1.764 121.670 119.914 -0.014 0.000 2.358 47 V HA -0.212 4.029 4.120 0.202 0.000 0.246 47 V C 2.160 178.313 176.094 0.099 0.000 1.047 47 V CA 1.514 63.835 62.300 0.035 0.000 1.035 47 V CB -0.387 31.449 31.823 0.021 0.000 0.658 47 V HN 0.263 nan 8.190 nan 0.000 0.452 48 L N -0.633 120.609 121.223 0.031 0.000 2.083 48 L HA -0.171 4.291 4.340 0.202 0.000 0.209 48 L C 2.243 179.165 176.870 0.088 0.000 1.083 48 L CA 1.409 56.265 54.840 0.026 0.000 0.752 48 L CB -0.483 41.543 42.059 -0.055 0.000 0.899 48 L HN 0.301 nan 8.230 nan 0.000 0.433 49 L N -0.668 120.579 121.223 0.040 0.000 2.551 49 L HA -0.135 4.326 4.340 0.202 0.000 0.228 49 L C 2.142 179.030 176.870 0.030 0.000 1.153 49 L CA 0.517 55.371 54.840 0.024 0.000 0.851 49 L CB -0.327 41.730 42.059 -0.003 0.000 0.959 49 L HN 0.360 nan 8.230 nan 0.000 0.451 50 Q N -1.213 118.617 119.800 0.049 0.000 2.482 50 Q HA 0.038 4.499 4.340 0.202 0.000 0.209 50 Q C 0.116 176.017 176.000 -0.165 0.000 0.961 50 Q CA 0.364 56.138 55.803 -0.050 0.000 0.945 50 Q CB 0.179 28.867 28.738 -0.083 0.000 1.012 50 Q HN 0.555 nan 8.270 nan 0.000 0.515 51 H N -0.291 118.759 119.070 -0.033 0.000 2.567 51 H HA 0.168 4.844 4.556 0.201 0.000 0.345 51 H C -1.988 173.320 175.328 -0.032 0.000 1.169 51 H CA -2.363 53.666 56.048 -0.032 0.000 1.227 51 H CB 1.476 31.216 29.762 -0.037 0.000 1.607 51 H HN -0.151 nan 8.280 nan 0.000 0.534 52 P HA 0.005 nan 4.420 nan 0.000 0.258 52 P C -0.149 177.165 177.300 0.023 0.000 1.559 52 P CA -0.200 62.918 63.100 0.029 0.000 0.855 52 P CB -0.683 31.027 31.700 0.018 0.000 1.594 53 L N -2.291 118.948 121.223 0.026 0.000 2.482 53 L HA 0.194 4.655 4.340 0.202 0.000 0.273 53 L C 1.669 178.528 176.870 -0.018 0.000 1.228 53 L CA 0.441 55.279 54.840 -0.003 0.000 0.827 53 L CB -0.081 41.967 42.059 -0.018 0.000 1.099 53 L HN -0.205 nan 8.230 nan 0.000 0.494 54 K N 0.418 120.802 120.400 -0.027 0.000 2.166 54 K HA 0.087 4.528 4.320 0.202 0.000 0.201 54 K C 0.199 176.760 176.600 -0.066 0.000 1.052 54 K CA 0.632 56.899 56.287 -0.034 0.000 0.969 54 K CB 0.301 32.788 32.500 -0.021 0.000 0.761 54 K HN 0.739 nan 8.250 nan 0.000 0.459 55 K N 0.547 120.891 120.400 -0.093 0.000 2.525 55 K HA 0.307 4.749 4.320 0.202 0.000 0.254 55 K C -2.240 174.232 176.600 -0.213 0.000 0.934 55 K CA -0.716 55.456 56.287 -0.191 0.000 0.802 55 K CB 1.660 34.019 32.500 -0.235 0.000 1.295 55 K HN 0.033 nan 8.250 nan 0.000 0.433 56 L N 4.942 126.006 121.223 -0.266 0.000 2.372 56 L HA 0.530 4.992 4.340 0.202 0.000 0.273 56 L C -1.892 174.825 176.870 -0.254 0.000 0.989 56 L CA -0.280 54.446 54.840 -0.190 0.000 0.841 56 L CB 0.745 42.739 42.059 -0.109 0.000 1.225 56 L HN 0.625 nan 8.230 nan 0.000 0.414 57 Y N 4.031 124.307 120.300 -0.041 0.000 2.320 57 Y HA 0.592 5.262 4.550 0.201 0.000 0.334 57 Y C 0.030 175.891 175.900 -0.065 0.000 1.055 57 Y CA -0.531 57.542 58.100 -0.045 0.000 1.143 57 Y CB 1.741 40.178 38.460 -0.039 0.000 1.193 57 Y HN 0.301 nan 8.280 nan 0.000 0.477 58 V N 5.670 125.638 119.914 0.089 0.000 2.378 58 V HA 0.310 4.552 4.120 0.202 0.000 0.288 58 V C -0.366 175.729 176.094 0.001 0.000 1.016 58 V CA -0.850 61.464 62.300 0.024 0.000 0.840 58 V CB 1.137 32.958 31.823 -0.004 0.000 0.994 58 V HN 0.488 nan 8.190 nan 0.000 0.431 59 I N 4.475 125.031 120.570 -0.023 0.000 2.325 59 I HA 0.588 4.879 4.170 0.202 0.000 0.291 59 I C 0.008 176.109 176.117 -0.027 0.000 1.019 59 I CA -0.274 60.985 61.300 -0.068 0.000 1.302 59 I CB 0.973 38.936 38.000 -0.062 0.000 1.401 59 I HN 0.786 nan 8.210 nan 0.000 0.485 60 E N 5.587 125.769 120.200 -0.031 0.000 2.311 60 E HA 0.372 4.844 4.350 0.202 0.000 0.281 60 E C -0.649 175.947 176.600 -0.006 0.000 0.905 60 E CA -0.441 55.955 56.400 -0.006 0.000 0.778 60 E CB 1.463 31.169 29.700 0.010 0.000 1.240 60 E HN 0.467 nan 8.360 nan 0.000 0.410 61 L N 1.737 122.958 121.223 -0.004 0.000 2.270 61 L HA 0.167 4.628 4.340 0.202 0.000 0.210 61 L C 0.721 177.593 176.870 0.003 0.000 1.104 61 L CA 0.324 55.163 54.840 -0.002 0.000 0.804 61 L CB 0.143 42.197 42.059 -0.008 0.000 0.937 61 L HN 0.590 nan 8.230 nan 0.000 0.450 62 D N 0.770 121.173 120.400 0.006 0.000 2.363 62 D HA -0.021 4.740 4.640 0.202 0.000 0.263 62 D C 1.126 177.447 176.300 0.035 0.000 1.258 62 D CA 0.284 54.292 54.000 0.014 0.000 0.907 62 D CB 0.880 41.689 40.800 0.014 0.000 1.107 62 D HN 0.051 nan 8.370 nan 0.000 0.495 63 R N 2.784 123.302 120.500 0.031 0.000 2.189 63 R HA -0.080 4.381 4.340 0.202 0.000 0.218 63 R C 1.782 178.111 176.300 0.048 0.000 1.074 63 R CA 0.623 56.745 56.100 0.036 0.000 0.991 63 R CB 0.185 30.501 30.300 0.027 0.000 0.883 63 R HN 0.593 nan 8.270 nan 0.000 0.457 64 E N 0.844 121.079 120.200 0.058 0.000 2.072 64 E HA -0.223 4.248 4.350 0.202 0.000 0.191 64 E C 1.898 178.557 176.600 0.097 0.000 0.985 64 E CA 1.055 57.498 56.400 0.072 0.000 0.801 64 E CB 0.069 29.822 29.700 0.088 0.000 0.750 64 E HN 0.059 nan 8.360 nan 0.000 0.452 65 M N 0.352 120.025 119.600 0.122 0.000 2.159 65 M HA -0.120 4.482 4.480 0.202 0.000 0.263 65 M C 1.957 178.339 176.300 0.138 0.000 1.063 65 M CA 1.174 56.570 55.300 0.160 0.000 1.110 65 M CB -0.147 32.546 32.600 0.155 0.000 1.374 65 M HN 0.049 nan 8.290 nan 0.000 0.411 66 V N 0.329 120.297 119.914 0.090 0.000 2.287 66 V HA -0.284 3.958 4.120 0.202 0.000 0.248 66 V C 2.389 178.531 176.094 0.080 0.000 1.053 66 V CA 2.302 64.647 62.300 0.074 0.000 1.027 66 V CB -0.994 30.858 31.823 0.048 0.000 0.646 66 V HN 0.568 nan 8.190 nan 0.000 0.447 67 E N 0.945 121.186 120.200 0.069 0.000 2.058 67 E HA -0.222 4.249 4.350 0.202 0.000 0.194 67 E C 1.975 178.613 176.600 0.064 0.000 0.997 67 E CA 1.877 58.310 56.400 0.054 0.000 0.801 67 E CB -0.357 29.366 29.700 0.037 0.000 0.746 67 E HN 0.607 nan 8.360 nan 0.000 0.450 68 N N 0.060 118.811 118.700 0.085 0.000 2.120 68 N HA -0.135 4.726 4.740 0.202 0.000 0.188 68 N C 1.931 177.586 175.510 0.241 0.000 1.024 68 N CA 1.181 54.277 53.050 0.077 0.000 0.852 68 N CB -0.348 38.170 38.487 0.051 0.000 1.003 68 N HN 0.244 nan 8.380 nan 0.000 0.424 69 L N 1.126 122.537 121.223 0.313 0.000 2.046 69 L HA -0.103 4.358 4.340 0.202 0.000 0.208 69 L C 2.046 179.016 176.870 0.167 0.000 1.077 69 L CA 1.138 56.143 54.840 0.276 0.000 0.747 69 L CB -0.270 41.869 42.059 0.134 0.000 0.896 69 L HN 0.104 nan 8.230 nan 0.000 0.432 70 K N -0.199 120.268 120.400 0.110 0.000 2.360 70 K HA -0.131 4.310 4.320 0.202 0.000 0.201 70 K C 2.172 178.811 176.600 0.064 0.000 1.046 70 K CA 1.383 57.712 56.287 0.070 0.000 0.945 70 K CB -0.143 32.388 32.500 0.051 0.000 0.750 70 K HN 0.378 nan 8.250 nan 0.000 0.464 71 S N 0.560 116.307 115.700 0.078 0.000 2.522 71 S HA 0.007 4.598 4.470 0.202 0.000 0.227 71 S C 0.830 175.470 174.600 0.067 0.000 0.986 71 S CA -0.061 58.168 58.200 0.049 0.000 0.929 71 S CB -0.299 62.906 63.200 0.007 0.000 0.769 71 S HN 0.109 nan 8.310 nan 0.000 0.529 72 I N 2.355 122.993 120.570 0.113 0.000 2.533 72 I HA 0.187 4.479 4.170 0.202 0.000 0.284 72 I C 1.803 177.951 176.117 0.053 0.000 1.109 72 I CA -0.068 61.292 61.300 0.101 0.000 1.412 72 I CB 0.848 38.920 38.000 0.121 0.000 1.396 72 I HN 0.313 nan 8.210 nan 0.000 0.543 73 G N 4.701 113.524 108.800 0.039 0.000 2.421 73 G HA2 -0.160 3.921 3.960 0.202 0.000 0.217 73 G HA3 -0.160 3.921 3.960 0.202 0.000 0.217 73 G C 0.693 175.601 174.900 0.012 0.000 1.143 73 G CA -0.054 45.059 45.100 0.022 0.000 0.784 73 G HN 0.696 nan 8.290 nan 0.000 0.541 74 D N 0.694 121.100 120.400 0.010 0.000 2.662 74 D HA -0.083 4.678 4.640 0.202 0.000 0.233 74 D C 1.205 177.497 176.300 -0.014 0.000 1.129 74 D CA 0.279 54.277 54.000 -0.004 0.000 0.851 74 D CB 0.508 41.303 40.800 -0.008 0.000 1.152 74 D HN 0.454 nan 8.370 nan 0.000 0.507 75 E N 3.141 123.331 120.200 -0.017 0.000 2.409 75 E HA -0.158 4.313 4.350 0.202 0.000 0.198 75 E C 1.270 177.844 176.600 -0.043 0.000 1.024 75 E CA 0.529 56.916 56.400 -0.023 0.000 0.861 75 E CB 0.312 30.002 29.700 -0.017 0.000 0.788 75 E HN 0.409 nan 8.360 nan 0.000 0.521 76 R N -0.218 120.251 120.500 -0.052 0.000 2.297 76 R HA 0.068 4.529 4.340 0.202 0.000 0.197 76 R C 0.212 176.437 176.300 -0.125 0.000 0.943 76 R CA -0.153 55.896 56.100 -0.085 0.000 1.038 76 R CB 0.150 30.407 30.300 -0.071 0.000 0.957 76 R HN 0.030 nan 8.270 nan 0.000 0.484 77 L N 1.519 122.688 121.223 -0.091 0.000 2.276 77 L HA 0.240 4.702 4.340 0.202 0.000 0.286 77 L C -0.620 176.197 176.870 -0.089 0.000 1.061 77 L CA -0.093 54.691 54.840 -0.093 0.000 0.807 77 L CB 1.182 43.215 42.059 -0.045 0.000 1.177 77 L HN -0.042 nan 8.230 nan 0.000 0.429 78 E N 4.025 124.156 120.200 -0.115 0.000 2.246 78 E HA 0.524 4.995 4.350 0.202 0.000 0.266 78 E C -1.818 174.812 176.600 0.050 0.000 0.880 78 E CA -0.788 55.593 56.400 -0.032 0.000 0.762 78 E CB 1.825 31.500 29.700 -0.042 0.000 1.180 78 E HN 0.487 nan 8.360 nan 0.000 0.416 79 V N 5.890 125.836 119.914 0.053 0.000 2.427 79 V HA 0.423 4.664 4.120 0.202 0.000 0.286 79 V C 0.095 176.215 176.094 0.042 0.000 1.034 79 V CA -0.541 61.787 62.300 0.047 0.000 0.893 79 V CB 1.235 33.079 31.823 0.035 0.000 0.982 79 V HN 0.652 nan 8.190 nan 0.000 0.452 80 I N 4.056 124.626 120.570 -0.001 0.000 2.382 80 I HA 0.343 4.634 4.170 0.202 0.000 0.286 80 I C 0.471 176.536 176.117 -0.086 0.000 1.002 80 I CA -0.190 61.069 61.300 -0.069 0.000 1.135 80 I CB 1.361 39.225 38.000 -0.226 0.000 1.288 80 I HN 0.652 nan 8.210 nan 0.000 0.448 81 N N 6.864 125.540 118.700 -0.041 0.000 3.245 81 N HA 0.113 4.974 4.740 0.202 0.000 0.296 81 N C -0.620 174.878 175.510 -0.021 0.000 1.254 81 N CA 0.022 53.059 53.050 -0.021 0.000 1.190 81 N CB 0.396 38.887 38.487 0.007 0.000 1.460 81 N HN 0.559 nan 8.380 nan 0.000 0.538 82 E N 0.041 120.204 120.200 -0.061 0.000 2.450 82 E HA 0.156 4.628 4.350 0.202 0.000 0.272 82 E C -1.459 175.136 176.600 -0.010 0.000 0.967 82 E CA -0.620 55.772 56.400 -0.014 0.000 0.818 82 E CB 1.051 30.771 29.700 0.034 0.000 1.401 82 E HN 0.271 nan 8.360 nan 0.000 0.450 83 D N 0.399 120.830 120.400 0.051 0.000 2.347 83 D HA 0.315 5.076 4.640 0.202 0.000 0.235 83 D C 0.426 176.778 176.300 0.087 0.000 1.149 83 D CA -0.162 53.867 54.000 0.049 0.000 0.850 83 D CB 1.321 42.146 40.800 0.041 0.000 1.061 83 D HN 0.446 nan 8.370 nan 0.000 0.487 84 A N 2.914 125.787 122.820 0.088 0.000 2.121 84 A HA -0.127 4.314 4.320 0.202 0.000 0.218 84 A C 1.909 179.564 177.584 0.117 0.000 1.154 84 A CA 1.442 53.587 52.037 0.180 0.000 0.679 84 A CB -0.268 18.867 19.000 0.225 0.000 0.795 84 A HN 0.556 nan 8.150 nan 0.000 0.458 85 S N -1.263 114.469 115.700 0.054 0.000 2.562 85 S HA 0.099 4.691 4.470 0.202 0.000 0.221 85 S C 1.267 175.869 174.600 0.002 0.000 0.975 85 S CA 0.843 59.057 58.200 0.023 0.000 0.918 85 S CB 0.009 63.212 63.200 0.005 0.000 0.772 85 S HN 0.615 nan 8.310 nan 0.000 0.531 86 K N -0.649 119.749 120.400 -0.003 0.000 2.491 86 K HA 0.322 4.763 4.320 0.202 0.000 0.211 86 K C -0.394 176.164 176.600 -0.070 0.000 1.210 86 K CA -0.405 55.865 56.287 -0.029 0.000 1.003 86 K CB 0.365 32.862 32.500 -0.005 0.000 1.009 86 K HN 0.333 nan 8.250 nan 0.000 0.577 87 F N 4.633 124.447 119.950 -0.226 0.000 2.484 87 F HA 0.145 4.795 4.527 0.205 0.000 0.360 87 F C -2.182 173.384 175.800 -0.389 0.000 1.101 87 F CA -2.443 55.418 58.000 -0.232 0.000 1.251 87 F CB 0.718 39.646 39.000 -0.119 0.000 1.132 87 F HN -0.145 nan 8.300 nan 0.000 0.570 88 P HA 0.065 nan 4.420 nan 0.000 0.268 88 P C 0.273 177.354 177.300 -0.365 0.000 1.541 88 P CA 0.125 62.878 63.100 -0.579 0.000 1.093 88 P CB -0.221 31.177 31.700 -0.503 0.000 1.551 89 F N 1.339 121.304 119.950 0.026 0.000 2.154 89 F HA -0.230 4.418 4.527 0.202 0.000 0.301 89 F C 2.488 178.309 175.800 0.035 0.000 1.087 89 F CA 0.864 58.949 58.000 0.142 0.000 1.274 89 F CB -1.955 37.130 39.000 0.142 0.000 1.009 89 F HN 0.342 nan 8.300 nan 0.000 0.485 90 C N -0.297 119.097 119.300 0.157 0.000 2.403 90 C HA -0.164 4.418 4.460 0.202 0.000 0.282 90 C C 2.877 177.884 174.990 0.029 0.000 1.297 90 C CA 0.693 59.758 59.018 0.078 0.000 1.785 90 C CB -1.885 25.874 27.740 0.032 0.000 1.963 90 C HN 0.545 nan 8.230 nan 0.000 0.507 91 S N 0.931 116.614 115.700 -0.028 0.000 2.547 91 S HA 0.076 4.668 4.470 0.202 0.000 0.235 91 S C 1.506 176.108 174.600 0.003 0.000 0.980 91 S CA 1.159 59.331 58.200 -0.045 0.000 0.941 91 S CB -0.775 62.337 63.200 -0.146 0.000 0.763 91 S HN 0.770 nan 8.310 nan 0.000 0.532 92 L N 0.426 121.657 121.223 0.013 0.000 2.416 92 L HA 0.436 4.898 4.340 0.202 0.000 0.216 92 L C 1.303 178.189 176.870 0.026 0.000 1.098 92 L CA 0.340 55.117 54.840 -0.104 0.000 0.840 92 L CB -0.185 41.670 42.059 -0.340 0.000 0.981 92 L HN 0.589 nan 8.230 nan 0.000 0.462 93 G N -1.113 107.723 108.800 0.060 0.000 2.325 93 G HA2 0.095 4.177 3.960 0.202 0.000 0.297 93 G HA3 0.095 4.177 3.960 0.202 0.000 0.297 93 G C -0.477 174.464 174.900 0.068 0.000 1.448 93 G CA -0.612 44.538 45.100 0.083 0.000 0.838 93 G HN -0.313 nan 8.290 nan 0.000 0.579 94 K N -0.441 119.994 120.400 0.058 0.000 2.361 94 K HA 0.128 4.569 4.320 0.202 0.000 0.196 94 K C 0.546 177.173 176.600 0.045 0.000 1.039 94 K CA 0.676 56.990 56.287 0.046 0.000 1.001 94 K CB 0.792 33.313 32.500 0.035 0.000 0.795 94 K HN 0.615 nan 8.250 nan 0.000 0.495 95 E N 0.833 121.062 120.200 0.049 0.000 2.361 95 E HA 0.289 4.760 4.350 0.202 0.000 0.270 95 E C -1.562 175.062 176.600 0.040 0.000 0.911 95 E CA -0.205 56.218 56.400 0.039 0.000 0.818 95 E CB 0.802 30.518 29.700 0.027 0.000 1.332 95 E HN -0.057 nan 8.360 nan 0.000 0.402 96 L N 3.599 124.841 121.223 0.032 0.000 2.386 96 L HA 0.564 5.025 4.340 0.202 0.000 0.271 96 L C -0.436 176.415 176.870 -0.031 0.000 0.993 96 L CA -1.012 53.835 54.840 0.011 0.000 0.819 96 L CB 2.157 44.220 42.059 0.008 0.000 1.294 96 L HN 0.294 nan 8.230 nan 0.000 0.414 97 K N 2.479 122.844 120.400 -0.058 0.000 2.240 97 K HA 0.549 4.991 4.320 0.202 0.000 0.271 97 K C -0.987 175.511 176.600 -0.170 0.000 1.018 97 K CA -0.588 55.635 56.287 -0.107 0.000 0.874 97 K CB 2.245 34.686 32.500 -0.099 0.000 1.098 97 K HN 0.247 nan 8.250 nan 0.000 0.458 98 V N 3.635 123.401 119.914 -0.246 0.000 2.472 98 V HA 0.426 4.667 4.120 0.202 0.000 0.290 98 V C -0.373 175.484 176.094 -0.395 0.000 1.037 98 V CA -0.756 61.350 62.300 -0.323 0.000 0.908 98 V CB 1.645 33.248 31.823 -0.366 0.000 0.985 98 V HN 0.516 nan 8.190 nan 0.000 0.454 99 V N 3.358 123.111 119.914 -0.270 0.000 3.012 99 V HA 1.037 5.279 4.120 0.202 0.000 0.307 99 V C -0.235 175.843 176.094 -0.026 0.000 1.166 99 V CA 0.517 62.673 62.300 -0.239 0.000 0.974 99 V CB 2.119 33.829 31.823 -0.189 0.000 1.040 99 V HN 1.214 nan 8.190 nan 0.000 0.428 100 G N 3.375 112.233 108.800 0.097 0.000 2.442 100 G HA2 0.230 4.311 3.960 0.202 0.000 0.296 100 G HA3 0.230 4.311 3.960 0.202 0.000 0.296 100 G C -1.677 173.338 174.900 0.193 0.000 1.564 100 G CA -0.626 44.574 45.100 0.167 0.000 0.828 100 G HN 0.947 nan 8.290 nan 0.000 0.571 101 N N 1.155 119.924 118.700 0.115 0.000 2.415 101 N HA 0.348 5.209 4.740 0.202 0.000 0.246 101 N C -0.186 175.362 175.510 0.063 0.000 1.078 101 N CA -0.461 52.653 53.050 0.107 0.000 0.942 101 N CB 0.412 38.974 38.487 0.125 0.000 1.140 101 N HN 0.337 nan 8.380 nan 0.000 0.501 102 L N 4.833 126.071 121.223 0.025 0.000 2.275 102 L HA 0.446 4.907 4.340 0.202 0.000 0.288 102 L C -2.015 174.829 176.870 -0.044 0.000 1.046 102 L CA -1.982 52.832 54.840 -0.043 0.000 0.805 102 L CB 1.069 43.039 42.059 -0.148 0.000 1.193 102 L HN 0.388 nan 8.230 nan 0.000 0.426 103 P HA -0.046 nan 4.420 nan 0.000 0.266 103 P C 0.186 177.423 177.300 -0.106 0.000 1.195 103 P CA -0.173 62.892 63.100 -0.057 0.000 0.768 103 P CB 0.306 31.933 31.700 -0.120 0.000 0.838 104 Y N 2.521 122.773 120.300 -0.080 0.000 2.151 104 Y HA -0.284 4.382 4.550 0.193 0.000 0.284 104 Y C 1.493 177.353 175.900 -0.066 0.000 1.166 104 Y CA 1.934 59.987 58.100 -0.077 0.000 1.163 104 Y CB -1.691 36.726 38.460 -0.072 0.000 0.974 104 Y HN 0.310 nan 8.280 nan 0.000 0.511 105 N N 1.079 119.235 118.700 -0.908 0.000 2.398 105 N HA -0.041 4.820 4.740 0.202 0.000 0.188 105 N C 0.766 176.098 175.510 -0.297 0.000 1.122 105 N CA 1.074 53.773 53.050 -0.584 0.000 0.866 105 N CB -0.107 37.932 38.487 -0.747 0.000 0.970 105 N HN 0.555 nan 8.380 nan 0.000 0.462 106 V N -5.179 114.586 119.914 -0.249 0.000 3.382 106 V HA 0.576 4.818 4.120 0.202 0.000 0.296 106 V C 1.916 177.922 176.094 -0.147 0.000 1.529 106 V CA 0.131 62.336 62.300 -0.158 0.000 1.048 106 V CB -0.215 31.527 31.823 -0.134 0.000 0.878 106 V HN 0.157 nan 8.190 nan 0.000 0.442 107 A N 1.293 124.016 122.820 -0.161 0.000 1.865 107 A HA -0.212 4.230 4.320 0.202 0.000 0.217 107 A C 2.471 179.926 177.584 -0.216 0.000 1.191 107 A CA 2.739 54.658 52.037 -0.196 0.000 0.623 107 A CB -1.042 17.863 19.000 -0.159 0.000 0.826 107 A HN 0.680 nan 8.150 nan 0.000 0.444 108 S N -0.459 115.144 115.700 -0.162 0.000 2.359 108 S HA -0.129 4.463 4.470 0.202 0.000 0.224 108 S C 1.943 176.470 174.600 -0.121 0.000 1.035 108 S CA 1.604 59.705 58.200 -0.164 0.000 1.018 108 S CB -0.559 62.566 63.200 -0.125 0.000 0.876 108 S HN 0.476 nan 8.310 nan 0.000 0.448 109 L N 0.699 121.879 121.223 -0.071 0.000 2.083 109 L HA -0.061 4.400 4.340 0.202 0.000 0.209 109 L C 2.378 179.236 176.870 -0.021 0.000 1.083 109 L CA 1.163 55.993 54.840 -0.016 0.000 0.752 109 L CB -0.589 41.464 42.059 -0.010 0.000 0.899 109 L HN 0.351 nan 8.230 nan 0.000 0.433 110 I N -0.140 120.383 120.570 -0.079 0.000 2.252 110 I HA -0.267 4.024 4.170 0.202 0.000 0.245 110 I C 2.429 178.491 176.117 -0.091 0.000 1.102 110 I CA 1.362 62.626 61.300 -0.060 0.000 1.385 110 I CB -0.120 37.805 38.000 -0.124 0.000 1.064 110 I HN 0.155 nan 8.210 nan 0.000 0.414 111 I N 0.535 120.958 120.570 -0.244 0.000 2.252 111 I HA -0.285 4.006 4.170 0.202 0.000 0.245 111 I C 2.628 178.720 176.117 -0.042 0.000 1.102 111 I CA 1.380 62.550 61.300 -0.218 0.000 1.385 111 I CB -0.389 37.433 38.000 -0.297 0.000 1.064 111 I HN 0.287 nan 8.210 nan 0.000 0.414 112 E N 1.304 121.482 120.200 -0.037 0.000 2.058 112 E HA -0.320 4.152 4.350 0.202 0.000 0.194 112 E C 1.931 178.537 176.600 0.009 0.000 0.997 112 E CA 1.874 58.287 56.400 0.023 0.000 0.801 112 E CB -0.092 29.633 29.700 0.043 0.000 0.746 112 E HN 0.349 nan 8.360 nan 0.000 0.450 113 N N -0.374 118.394 118.700 0.114 0.000 2.166 113 N HA -0.111 4.751 4.740 0.202 0.000 0.186 113 N C 1.589 177.214 175.510 0.191 0.000 1.019 113 N CA 1.937 55.102 53.050 0.192 0.000 0.856 113 N CB -0.313 38.201 38.487 0.046 0.000 0.993 113 N HN 0.093 nan 8.380 nan 0.000 0.426 114 T N -0.419 114.304 114.554 0.283 0.000 2.720 114 T HA -0.095 4.377 4.350 0.202 0.000 0.268 114 T C 1.937 176.782 174.700 0.242 0.000 1.037 114 T CA 1.378 63.724 62.100 0.409 0.000 1.144 114 T CB -0.428 68.668 68.868 0.379 0.000 0.864 114 T HN 0.029 nan 8.240 nan 0.000 0.444 115 V N 0.321 120.302 119.914 0.111 0.000 2.343 115 V HA -0.168 4.073 4.120 0.202 0.000 0.247 115 V C 2.143 178.216 176.094 -0.035 0.000 1.051 115 V CA 1.470 63.786 62.300 0.027 0.000 1.036 115 V CB -0.871 30.859 31.823 -0.155 0.000 0.654 115 V HN 0.465 nan 8.190 nan 0.000 0.451 116 Y N 0.425 120.796 120.300 0.119 0.000 2.315 116 Y HA -0.091 4.580 4.550 0.202 0.000 0.288 116 Y C 2.124 178.034 175.900 0.016 0.000 1.154 116 Y CA 0.888 59.024 58.100 0.060 0.000 1.229 116 Y CB -0.517 37.989 38.460 0.077 0.000 0.980 116 Y HN 0.340 nan 8.280 nan 0.000 0.540 117 N N 0.556 119.387 118.700 0.218 0.000 2.279 117 N HA 0.001 4.862 4.740 0.202 0.000 0.226 117 N C 1.395 177.013 175.510 0.179 0.000 1.126 117 N CA 0.061 53.229 53.050 0.196 0.000 0.846 117 N CB 0.162 38.835 38.487 0.309 0.000 1.050 117 N HN 0.570 nan 8.380 nan 0.000 0.502 118 K N 0.127 120.598 120.400 0.119 0.000 2.211 118 K HA -0.113 4.328 4.320 0.202 0.000 0.204 118 K C 0.494 177.119 176.600 0.042 0.000 1.047 118 K CA 1.191 57.547 56.287 0.116 0.000 0.935 118 K CB 0.049 32.516 32.500 -0.055 0.000 0.728 118 K HN -0.144 nan 8.250 nan 0.000 0.452 119 D N 0.622 121.032 120.400 0.016 0.000 2.309 119 D HA -0.083 4.678 4.640 0.202 0.000 0.212 119 D C 0.981 177.301 176.300 0.033 0.000 0.968 119 D CA 0.857 54.861 54.000 0.007 0.000 0.882 119 D CB -0.020 40.781 40.800 0.002 0.000 0.918 119 D HN 0.389 nan 8.370 nan 0.000 0.503 120 C N -0.211 119.131 119.300 0.070 0.000 3.336 120 C HA 0.269 4.850 4.460 0.202 0.000 0.291 120 C C 0.608 175.650 174.990 0.087 0.000 1.363 120 C CA -0.459 58.604 59.018 0.075 0.000 1.737 120 C CB 0.415 28.209 27.740 0.090 0.000 2.274 120 C HN -0.091 nan 8.230 nan 0.000 0.663 121 V N 3.359 123.344 119.914 0.119 0.000 2.266 121 V HA 0.235 4.476 4.120 0.202 0.000 0.271 121 V C -1.452 174.745 176.094 0.173 0.000 1.032 121 V CA -0.688 61.692 62.300 0.133 0.000 0.806 121 V CB 1.205 33.135 31.823 0.178 0.000 1.052 121 V HN 0.191 nan 8.190 nan 0.000 0.449 122 P HA 0.084 nan 4.420 nan 0.000 0.231 122 P C -0.084 177.291 177.300 0.125 0.000 1.168 122 P CA 0.405 63.556 63.100 0.085 0.000 0.779 122 P CB 0.990 32.707 31.700 0.029 0.000 0.844 123 L N -0.797 120.474 121.223 0.080 0.000 2.549 123 L HA 0.728 5.189 4.340 0.202 0.000 0.259 123 L C -1.957 174.836 176.870 -0.128 0.000 0.934 123 L CA -0.985 53.856 54.840 0.002 0.000 0.865 123 L CB 2.078 44.114 42.059 -0.040 0.000 1.352 123 L HN -0.121 nan 8.230 nan 0.000 0.410 124 A N 3.812 126.485 122.820 -0.245 0.000 2.486 124 A HA 0.880 5.321 4.320 0.202 0.000 0.300 124 A C -1.826 175.404 177.584 -0.590 0.000 1.048 124 A CA -0.568 51.157 52.037 -0.521 0.000 0.696 124 A CB 2.088 20.668 19.000 -0.701 0.000 1.278 124 A HN 0.555 nan 8.150 nan 0.000 0.405 125 V N 2.239 121.730 119.914 -0.706 0.000 2.483 125 V HA 0.642 4.883 4.120 0.202 0.000 0.297 125 V C -1.380 174.380 176.094 -0.558 0.000 1.027 125 V CA -0.256 61.747 62.300 -0.494 0.000 0.855 125 V CB 0.955 32.608 31.823 -0.284 0.000 0.995 125 V HN 0.704 nan 8.190 nan 0.000 0.424 126 F N 3.694 123.584 119.950 -0.100 0.000 2.563 126 F HA 0.683 5.328 4.527 0.197 0.000 0.316 126 F C 0.053 175.805 175.800 -0.081 0.000 1.076 126 F CA -1.028 56.921 58.000 -0.085 0.000 0.921 126 F CB 2.189 41.137 39.000 -0.086 0.000 1.209 126 F HN 0.380 nan 8.300 nan 0.000 0.462 127 M N 4.673 124.375 119.600 0.170 0.000 2.205 127 M HA 0.742 5.343 4.480 0.202 0.000 0.344 127 M C -1.372 174.966 176.300 0.062 0.000 1.085 127 M CA -0.488 54.864 55.300 0.087 0.000 1.001 127 M CB 0.859 33.524 32.600 0.109 0.000 1.626 127 M HN 0.499 nan 8.290 nan 0.000 0.442 128 V N 1.379 121.305 119.914 0.020 0.000 3.182 128 V HA 0.541 4.782 4.120 0.202 0.000 0.308 128 V C -0.799 175.287 176.094 -0.014 0.000 1.240 128 V CA -1.179 61.113 62.300 -0.015 0.000 1.063 128 V CB 1.717 33.518 31.823 -0.038 0.000 1.076 128 V HN 0.854 nan 8.190 nan 0.000 0.446 129 Q N 0.703 120.491 119.800 -0.020 0.000 2.349 129 Q HA 0.098 4.559 4.340 0.202 0.000 0.287 129 Q C 0.960 176.972 176.000 0.020 0.000 1.044 129 Q CA 0.347 56.144 55.803 -0.010 0.000 0.918 129 Q CB 0.888 29.619 28.738 -0.011 0.000 1.242 129 Q HN 0.789 nan 8.270 nan 0.000 0.405 130 K N 2.104 122.533 120.400 0.047 0.000 2.074 130 K HA -0.284 4.158 4.320 0.202 0.000 0.209 130 K C 1.649 178.308 176.600 0.097 0.000 1.048 130 K CA 1.915 58.266 56.287 0.107 0.000 0.926 130 K CB 0.146 32.719 32.500 0.122 0.000 0.713 130 K HN 0.537 nan 8.250 nan 0.000 0.444 131 E N 0.411 120.640 120.200 0.048 0.000 2.077 131 E HA -0.140 4.331 4.350 0.202 0.000 0.193 131 E C 1.766 178.375 176.600 0.015 0.000 0.989 131 E CA 1.378 57.795 56.400 0.028 0.000 0.800 131 E CB -0.162 29.544 29.700 0.010 0.000 0.746 131 E HN 0.146 nan 8.360 nan 0.000 0.452 132 V N 0.792 120.706 119.914 0.000 0.000 2.343 132 V HA -0.263 3.979 4.120 0.202 0.000 0.247 132 V C 2.380 178.469 176.094 -0.009 0.000 1.051 132 V CA 1.842 64.123 62.300 -0.032 0.000 1.036 132 V CB -0.987 30.804 31.823 -0.052 0.000 0.654 132 V HN 0.464 nan 8.190 nan 0.000 0.451 133 A N -0.374 122.471 122.820 0.042 0.000 1.902 133 A HA -0.249 4.192 4.320 0.202 0.000 0.217 133 A C 2.171 179.852 177.584 0.163 0.000 1.181 133 A CA 1.932 54.030 52.037 0.101 0.000 0.623 133 A CB -0.469 18.603 19.000 0.120 0.000 0.818 133 A HN 0.631 nan 8.150 nan 0.000 0.443 134 E N -0.220 120.069 120.200 0.147 0.000 2.077 134 E HA -0.186 4.286 4.350 0.202 0.000 0.193 134 E C 2.078 178.697 176.600 0.030 0.000 0.989 134 E CA 1.327 57.773 56.400 0.075 0.000 0.800 134 E CB -0.148 29.569 29.700 0.028 0.000 0.746 134 E HN 0.587 nan 8.360 nan 0.000 0.452 135 K N 0.656 121.059 120.400 0.005 0.000 2.026 135 K HA -0.123 4.318 4.320 0.202 0.000 0.208 135 K C 2.212 178.786 176.600 -0.044 0.000 1.048 135 K CA 0.998 57.264 56.287 -0.035 0.000 0.929 135 K CB -0.143 32.308 32.500 -0.082 0.000 0.713 135 K HN 0.090 nan 8.250 nan 0.000 0.439 136 L N 0.985 122.185 121.223 -0.038 0.000 2.083 136 L HA -0.242 4.219 4.340 0.202 0.000 0.209 136 L C 2.822 179.701 176.870 0.016 0.000 1.083 136 L CA 1.314 56.133 54.840 -0.035 0.000 0.752 136 L CB -0.422 41.622 42.059 -0.025 0.000 0.899 136 L HN 0.346 nan 8.230 nan 0.000 0.433 137 Q N 0.255 120.087 119.800 0.053 0.000 2.124 137 Q HA -0.163 4.299 4.340 0.202 0.000 0.202 137 Q C 1.488 177.517 176.000 0.048 0.000 0.977 137 Q CA 1.367 57.211 55.803 0.069 0.000 0.850 137 Q CB 0.053 28.847 28.738 0.094 0.000 0.901 137 Q HN 0.565 nan 8.270 nan 0.000 0.429 138 G N 0.072 108.893 108.800 0.035 0.000 2.143 138 G HA2 -0.292 3.789 3.960 0.202 0.000 0.249 138 G HA3 -0.292 3.789 3.960 0.202 0.000 0.249 138 G C 0.632 175.564 174.900 0.053 0.000 0.981 138 G CA 0.668 45.796 45.100 0.048 0.000 0.665 138 G HN 0.404 nan 8.290 nan 0.000 0.528 139 K N -0.349 120.069 120.400 0.030 0.000 2.190 139 K HA 0.195 4.636 4.320 0.202 0.000 0.202 139 K C 2.226 178.834 176.600 0.013 0.000 1.045 139 K CA 0.976 57.275 56.287 0.021 0.000 0.976 139 K CB 0.044 32.544 32.500 -0.001 0.000 0.849 139 K HN 0.247 nan 8.250 nan 0.000 0.468 140 K N 0.044 120.441 120.400 -0.004 0.000 2.356 140 K HA 0.056 4.498 4.320 0.202 0.000 0.195 140 K C -0.081 176.527 176.600 0.013 0.000 1.037 140 K CA 0.400 56.683 56.287 -0.006 0.000 1.014 140 K CB 0.404 32.884 32.500 -0.034 0.000 0.815 140 K HN 0.048 nan 8.250 nan 0.000 0.507 141 D N -1.724 118.690 120.400 0.023 0.000 2.725 141 D HA 0.252 5.013 4.640 0.202 0.000 0.292 141 D C -1.277 175.048 176.300 0.041 0.000 1.288 141 D CA -0.156 53.864 54.000 0.034 0.000 0.784 141 D CB 1.868 42.678 40.800 0.017 0.000 1.308 141 D HN -0.099 nan 8.370 nan 0.000 0.429 142 T N -1.426 113.155 114.554 0.046 0.000 2.653 142 T HA 0.773 5.245 4.350 0.202 0.000 0.306 142 T C -1.173 173.479 174.700 -0.081 0.000 1.426 142 T CA 0.294 62.406 62.100 0.019 0.000 1.008 142 T CB 1.093 70.045 68.868 0.140 0.000 1.692 142 T HN 0.821 nan 8.240 nan 0.000 0.483 143 G N -0.386 108.206 108.800 -0.347 0.000 2.328 143 G HA2 0.320 4.401 3.960 0.202 0.000 0.295 143 G HA3 0.320 4.401 3.960 0.202 0.000 0.295 143 G C 0.399 174.455 174.900 -1.406 0.000 1.413 143 G CA 0.231 44.836 45.100 -0.825 0.000 0.817 143 G HN 0.938 nan 8.290 nan 0.000 0.546 144 W N 0.294 120.679 121.300 -1.526 0.000 2.358 144 W HA -0.033 4.750 4.660 0.204 0.000 0.303 144 W C 1.507 177.713 176.519 -0.522 0.000 1.208 144 W CA 1.505 58.219 57.345 -1.052 0.000 1.274 144 W CB -0.592 28.523 29.460 -0.574 0.000 1.138 144 W HN 0.443 nan 8.180 nan 0.000 0.515 145 L N 2.343 122.590 121.223 -1.628 0.000 2.093 145 L HA -0.158 4.304 4.340 0.202 0.000 0.208 145 L C 3.055 179.598 176.870 -0.545 0.000 1.085 145 L CA 2.679 56.697 54.840 -1.370 0.000 0.755 145 L CB -1.173 40.104 42.059 -1.304 0.000 0.904 145 L HN 0.094 nan 8.230 nan 0.000 0.435 146 S N -1.317 114.104 115.700 -0.466 0.000 2.359 146 S HA -0.181 4.411 4.470 0.202 0.000 0.224 146 S C 1.950 176.464 174.600 -0.143 0.000 1.035 146 S CA 1.783 59.840 58.200 -0.237 0.000 1.018 146 S CB -0.425 62.656 63.200 -0.199 0.000 0.876 146 S HN 0.318 nan 8.310 nan 0.000 0.448 147 V N 1.167 120.957 119.914 -0.207 0.000 2.358 147 V HA -0.060 4.181 4.120 0.202 0.000 0.246 147 V C 2.031 178.134 176.094 0.014 0.000 1.047 147 V CA 1.934 64.149 62.300 -0.142 0.000 1.035 147 V CB -0.944 30.620 31.823 -0.432 0.000 0.658 147 V HN 0.582 nan 8.190 nan 0.000 0.452 148 F N 0.877 120.750 119.950 -0.129 0.000 2.065 148 F HA -0.217 4.430 4.527 0.201 0.000 0.298 148 F C 2.266 178.192 175.800 0.210 0.000 1.112 148 F CA 1.958 60.007 58.000 0.082 0.000 1.212 148 F CB -0.491 38.542 39.000 0.056 0.000 0.975 148 F HN -0.046 nan 8.300 nan 0.000 0.476 149 V N 0.583 120.578 119.914 0.136 0.000 2.295 149 V HA -0.288 3.953 4.120 0.202 0.000 0.246 149 V C 2.445 178.647 176.094 0.180 0.000 1.049 149 V CA 2.295 64.679 62.300 0.139 0.000 1.024 149 V CB -0.626 31.226 31.823 0.048 0.000 0.648 149 V HN 0.252 nan 8.190 nan 0.000 0.447 150 R N -0.482 120.071 120.500 0.089 0.000 2.280 150 R HA -0.068 4.394 4.340 0.202 0.000 0.207 150 R C 2.210 178.516 176.300 0.010 0.000 1.043 150 R CA 1.266 57.413 56.100 0.079 0.000 1.006 150 R CB -0.415 29.928 30.300 0.072 0.000 0.885 150 R HN 0.510 nan 8.270 nan 0.000 0.467 151 T N 0.122 114.614 114.554 -0.103 0.000 2.881 151 T HA -0.088 4.384 4.350 0.202 0.000 0.270 151 T C 0.806 175.104 174.700 -0.670 0.000 1.068 151 T CA 1.236 63.103 62.100 -0.388 0.000 1.131 151 T CB -0.033 68.441 68.868 -0.658 0.000 0.871 151 T HN 0.178 nan 8.240 nan 0.000 0.479 152 F N -1.648 118.287 119.950 -0.025 0.000 2.746 152 F HA 0.429 5.077 4.527 0.201 0.000 0.313 152 F C 0.005 175.557 175.800 -0.413 0.000 1.095 152 F CA -1.040 56.838 58.000 -0.202 0.000 1.224 152 F CB 0.462 39.326 39.000 -0.226 0.000 1.060 152 F HN 0.035 nan 8.300 nan 0.000 0.584 153 Y N -0.082 120.270 120.300 0.086 0.000 2.553 153 Y HA 0.435 5.108 4.550 0.205 0.000 0.347 153 Y C -0.474 175.438 175.900 0.019 0.000 1.019 153 Y CA -1.728 56.401 58.100 0.049 0.000 1.032 153 Y CB 1.116 39.610 38.460 0.056 0.000 1.284 153 Y HN -0.287 nan 8.280 nan 0.000 0.466 154 D N 1.388 121.888 120.400 0.166 0.000 2.256 154 D HA 0.412 5.174 4.640 0.202 0.000 0.250 154 D C -0.952 175.421 176.300 0.122 0.000 1.093 154 D CA -0.061 54.003 54.000 0.107 0.000 0.882 154 D CB 1.910 42.746 40.800 0.059 0.000 1.185 154 D HN 0.135 nan 8.370 nan 0.000 0.437 155 V N 3.922 123.892 119.914 0.093 0.000 2.357 155 V HA 0.278 4.519 4.120 0.202 0.000 0.284 155 V C 0.022 176.161 176.094 0.075 0.000 1.018 155 V CA -0.842 61.505 62.300 0.079 0.000 0.841 155 V CB 1.151 33.019 31.823 0.075 0.000 0.991 155 V HN 0.381 nan 8.190 nan 0.000 0.437 156 N N 3.433 122.170 118.700 0.061 0.000 2.417 156 N HA 0.283 5.144 4.740 0.202 0.000 0.274 156 N C -1.163 174.398 175.510 0.085 0.000 0.987 156 N CA -0.454 52.636 53.050 0.068 0.000 0.912 156 N CB 2.307 40.814 38.487 0.033 0.000 1.177 156 N HN 0.700 nan 8.380 nan 0.000 0.490 157 Y N 2.868 123.169 120.300 0.001 0.000 2.504 157 Y HA 0.106 4.779 4.550 0.206 0.000 0.351 157 Y C 1.057 176.951 175.900 -0.009 0.000 0.988 157 Y CA -0.105 57.994 58.100 -0.002 0.000 1.239 157 Y CB 0.450 38.911 38.460 0.001 0.000 1.128 157 Y HN 0.302 nan 8.280 nan 0.000 0.525 158 V N 6.140 125.953 119.914 -0.168 0.000 2.331 158 V HA -0.070 4.171 4.120 0.202 0.000 0.242 158 V C 0.411 176.459 176.094 -0.078 0.000 1.034 158 V CA 1.734 63.977 62.300 -0.095 0.000 1.027 158 V CB -0.470 31.275 31.823 -0.129 0.000 0.667 158 V HN 0.825 nan 8.190 nan 0.000 0.457 159 M N -2.628 116.834 119.600 -0.231 0.000 2.643 159 M HA 0.467 5.069 4.480 0.202 0.000 0.276 159 M C -1.053 175.147 176.300 -0.167 0.000 1.200 159 M CA -0.451 54.785 55.300 -0.107 0.000 0.863 159 M CB 1.854 34.387 32.600 -0.111 0.000 1.711 159 M HN -0.194 nan 8.290 nan 0.000 0.492 160 T N 1.633 116.206 114.554 0.032 0.000 2.909 160 T HA 0.605 5.077 4.350 0.202 0.000 0.289 160 T C -0.576 174.096 174.700 -0.047 0.000 1.005 160 T CA -0.447 61.689 62.100 0.060 0.000 1.084 160 T CB 1.329 70.295 68.868 0.164 0.000 0.975 160 T HN 0.485 nan 8.240 nan 0.000 0.509 161 V N 5.874 125.781 119.914 -0.012 0.000 2.357 161 V HA 0.306 4.547 4.120 0.202 0.000 0.281 161 V C -2.352 173.849 176.094 0.179 0.000 1.015 161 V CA -2.067 60.199 62.300 -0.056 0.000 0.827 161 V CB 1.063 32.869 31.823 -0.029 0.000 1.018 161 V HN 0.684 nan 8.190 nan 0.000 0.432 162 P HA 0.184 nan 4.420 nan 0.000 0.270 162 P C -2.047 175.509 177.300 0.426 0.000 1.223 162 P CA -1.261 62.031 63.100 0.319 0.000 0.785 162 P CB 0.281 32.184 31.700 0.338 0.000 0.923 163 P HA -0.103 nan 4.420 nan 0.000 0.218 163 P C 1.227 178.734 177.300 0.346 0.000 1.146 163 P CA 1.549 64.857 63.100 0.346 0.000 0.813 163 P CB -0.090 31.711 31.700 0.168 0.000 0.778 164 R N -1.915 118.699 120.500 0.190 0.000 2.241 164 R HA -0.047 4.415 4.340 0.202 0.000 0.224 164 R C 1.460 177.692 176.300 -0.114 0.000 1.101 164 R CA 0.837 56.939 56.100 0.003 0.000 0.995 164 R CB -0.661 29.558 30.300 -0.135 0.000 0.870 164 R HN 0.257 nan 8.270 nan 0.000 0.463 165 F N -0.766 119.143 119.950 -0.068 0.000 2.811 165 F HA 0.100 4.732 4.527 0.174 0.000 0.301 165 F C 0.151 175.653 175.800 -0.497 0.000 1.151 165 F CA 0.371 58.187 58.000 -0.307 0.000 1.412 165 F CB 0.252 38.986 39.000 -0.443 0.000 1.113 165 F HN -0.186 nan 8.300 nan 0.000 0.579 166 F N -1.154 118.880 119.950 0.139 0.000 2.546 166 F HA 0.609 5.172 4.527 0.060 0.000 0.320 166 F C -0.418 175.412 175.800 0.050 0.000 1.076 166 F CA -1.594 56.461 58.000 0.091 0.000 0.928 166 F CB 1.498 40.549 39.000 0.085 0.000 1.189 166 F HN -0.569 nan 8.300 nan 0.000 0.465 167 V N 2.899 122.951 119.914 0.230 0.000 2.525 167 V HA 0.425 4.666 4.120 0.202 0.000 0.299 167 V C -2.455 173.724 176.094 0.141 0.000 1.034 167 V CA -2.083 60.304 62.300 0.145 0.000 0.863 167 V CB 1.750 33.622 31.823 0.083 0.000 0.999 167 V HN 0.476 nan 8.190 nan 0.000 0.423 168 P HA 0.297 nan 4.420 nan 0.000 0.274 168 P C -2.696 174.670 177.300 0.111 0.000 1.231 168 P CA -1.645 61.509 63.100 0.089 0.000 0.790 168 P CB -0.024 31.709 31.700 0.056 0.000 0.951 169 P HA 0.206 nan 4.420 nan 0.000 0.280 169 P C -2.327 174.985 177.300 0.021 0.000 1.244 169 P CA -1.576 61.596 63.100 0.119 0.000 0.784 169 P CB -0.542 31.219 31.700 0.103 0.000 0.913 170 P HA 0.114 nan 4.420 nan 0.000 0.273 170 P C 0.586 177.849 177.300 -0.063 0.000 1.250 170 P CA -0.154 62.872 63.100 -0.123 0.000 0.793 170 P CB 0.837 32.395 31.700 -0.237 0.000 1.011 171 K N -0.370 119.979 120.400 -0.085 0.000 2.365 171 K HA 0.104 4.545 4.320 0.202 0.000 0.197 171 K C 0.845 177.424 176.600 -0.034 0.000 1.042 171 K CA 0.591 56.845 56.287 -0.055 0.000 0.987 171 K CB -0.540 31.915 32.500 -0.075 0.000 0.779 171 K HN 0.488 nan 8.250 nan 0.000 0.484 172 V N -2.055 117.834 119.914 -0.042 0.000 3.074 172 V HA 0.392 4.633 4.120 0.202 0.000 0.314 172 V C -0.252 175.849 176.094 0.011 0.000 1.117 172 V CA -1.332 60.960 62.300 -0.014 0.000 1.014 172 V CB 1.807 33.615 31.823 -0.025 0.000 1.057 172 V HN -0.010 nan 8.190 nan 0.000 0.438 173 Q N 0.996 120.824 119.800 0.046 0.000 2.454 173 Q HA 0.478 4.939 4.340 0.202 0.000 0.247 173 Q C -0.089 175.953 176.000 0.071 0.000 1.028 173 Q CA -0.079 55.778 55.803 0.088 0.000 0.910 173 Q CB 1.016 29.814 28.738 0.102 0.000 1.276 173 Q HN 0.897 nan 8.270 nan 0.000 0.489 174 S N -0.472 115.297 115.700 0.115 0.000 2.766 174 S HA 0.882 5.474 4.470 0.202 0.000 0.307 174 S C -1.047 173.594 174.600 0.069 0.000 1.121 174 S CA -0.700 57.550 58.200 0.083 0.000 0.980 174 S CB 1.755 65.029 63.200 0.125 0.000 1.159 174 S HN 0.714 nan 8.310 nan 0.000 0.546 175 A N 0.374 123.195 122.820 0.001 0.000 2.604 175 A HA 0.692 5.133 4.320 0.202 0.000 0.295 175 A C -1.628 175.846 177.584 -0.184 0.000 1.067 175 A CA -0.523 51.420 52.037 -0.157 0.000 0.683 175 A CB 0.989 19.828 19.000 -0.268 0.000 1.281 175 A HN 0.518 nan 8.150 nan 0.000 0.407 176 V N 2.525 122.268 119.914 -0.285 0.000 2.427 176 V HA 0.585 4.826 4.120 0.202 0.000 0.286 176 V C -0.043 175.883 176.094 -0.280 0.000 1.034 176 V CA -0.208 61.969 62.300 -0.206 0.000 0.893 176 V CB 1.018 32.741 31.823 -0.167 0.000 0.982 176 V HN 0.809 nan 8.190 nan 0.000 0.452 177 I N 1.683 122.161 120.570 -0.154 0.000 2.740 177 I HA 0.741 5.032 4.170 0.202 0.000 0.303 177 I C -0.701 175.362 176.117 -0.091 0.000 1.044 177 I CA -0.958 60.273 61.300 -0.116 0.000 1.064 177 I CB 2.094 40.070 38.000 -0.039 0.000 1.249 177 I HN 0.548 nan 8.210 nan 0.000 0.433 178 K N 5.725 126.080 120.400 -0.075 0.000 2.376 178 K HA 0.623 5.065 4.320 0.202 0.000 0.257 178 K C -1.797 174.771 176.600 -0.053 0.000 0.939 178 K CA -0.649 55.581 56.287 -0.094 0.000 0.809 178 K CB 1.792 34.246 32.500 -0.078 0.000 1.121 178 K HN 0.764 nan 8.250 nan 0.000 0.425 179 L N 4.733 125.899 121.223 -0.095 0.000 2.280 179 L HA 0.458 4.919 4.340 0.202 0.000 0.287 179 L C -0.798 176.138 176.870 0.109 0.000 1.023 179 L CA -1.208 53.611 54.840 -0.034 0.000 0.819 179 L CB 1.685 43.577 42.059 -0.277 0.000 1.212 179 L HN 0.321 nan 8.230 nan 0.000 0.420 180 V N 3.493 123.543 119.914 0.226 0.000 2.384 180 V HA 0.223 4.464 4.120 0.202 0.000 0.287 180 V C 0.303 176.530 176.094 0.221 0.000 1.020 180 V CA -0.912 61.503 62.300 0.192 0.000 0.850 180 V CB 1.738 33.605 31.823 0.074 0.000 0.987 180 V HN 0.649 nan 8.190 nan 0.000 0.436 181 K N 4.194 124.663 120.400 0.115 0.000 2.472 181 K HA 0.048 4.490 4.320 0.202 0.000 0.280 181 K C -0.106 176.378 176.600 -0.193 0.000 1.028 181 K CA 0.457 56.560 56.287 -0.307 0.000 1.045 181 K CB 0.141 32.474 32.500 -0.279 0.000 0.902 181 K HN 0.736 nan 8.250 nan 0.000 0.478 182 N N 4.043 122.595 118.700 -0.247 0.000 2.932 182 N HA 0.034 4.895 4.740 0.202 0.000 0.242 182 N C -1.867 173.544 175.510 -0.164 0.000 1.351 182 N CA -0.421 52.539 53.050 -0.150 0.000 0.785 182 N CB 0.897 39.331 38.487 -0.089 0.000 1.501 182 N HN 0.551 nan 8.380 nan 0.000 0.584 183 E N 2.337 122.449 120.200 -0.147 0.000 2.070 183 E HA 0.131 4.603 4.350 0.202 0.000 0.282 183 E C 0.373 176.838 176.600 -0.224 0.000 1.104 183 E CA -0.023 56.311 56.400 -0.110 0.000 0.876 183 E CB 1.353 31.055 29.700 0.004 0.000 1.055 183 E HN 0.463 nan 8.360 nan 0.000 0.401 184 K N 1.898 122.093 120.400 -0.343 0.000 2.284 184 K HA 0.119 4.560 4.320 0.202 0.000 0.198 184 K C -0.169 175.810 176.600 -1.035 0.000 1.048 184 K CA 0.640 56.552 56.287 -0.625 0.000 0.987 184 K CB 0.422 32.559 32.500 -0.604 0.000 0.800 184 K HN 0.270 nan 8.250 nan 0.000 0.486 185 F N 0.398 120.093 119.950 -0.424 0.000 2.591 185 F HA 0.266 4.914 4.527 0.202 0.000 0.309 185 F C -2.438 173.112 175.800 -0.416 0.000 1.098 185 F CA -2.836 54.770 58.000 -0.656 0.000 0.937 185 F CB 1.633 39.980 39.000 -1.088 0.000 1.250 185 F HN -0.251 nan 8.300 nan 0.000 0.447 186 P HA 0.159 nan 4.420 nan 0.000 0.225 186 P C -0.533 176.879 177.300 0.188 0.000 1.813 186 P CA 0.037 63.170 63.100 0.055 0.000 1.013 186 P CB 0.038 31.782 31.700 0.073 0.000 1.961 187 V N 3.859 123.892 119.914 0.198 0.000 2.470 187 V HA 0.017 4.258 4.120 0.202 0.000 0.276 187 V C 1.846 178.077 176.094 0.228 0.000 1.040 187 V CA 0.149 62.580 62.300 0.219 0.000 1.008 187 V CB 0.812 32.651 31.823 0.027 0.000 0.990 187 V HN 0.400 nan 8.190 nan 0.000 0.477 188 K N 3.013 123.545 120.400 0.220 0.000 2.099 188 K HA 0.082 4.524 4.320 0.202 0.000 0.203 188 K C 0.445 177.151 176.600 0.177 0.000 1.047 188 K CA 0.302 56.690 56.287 0.167 0.000 0.963 188 K CB 0.296 32.881 32.500 0.142 0.000 0.759 188 K HN 0.508 nan 8.250 nan 0.000 0.451 189 D N 1.574 122.115 120.400 0.235 0.000 2.485 189 D HA 0.170 4.931 4.640 0.202 0.000 0.221 189 D C 0.930 177.435 176.300 0.342 0.000 1.112 189 D CA -0.270 53.878 54.000 0.248 0.000 0.911 189 D CB 0.804 41.749 40.800 0.241 0.000 1.019 189 D HN 0.145 nan 8.370 nan 0.000 0.516 190 L N 2.563 123.997 121.223 0.351 0.000 2.083 190 L HA -0.146 4.315 4.340 0.202 0.000 0.209 190 L C 2.314 179.557 176.870 0.621 0.000 1.083 190 L CA 0.739 55.912 54.840 0.555 0.000 0.752 190 L CB -0.194 42.193 42.059 0.546 0.000 0.899 190 L HN 0.220 nan 8.230 nan 0.000 0.433 191 K N 0.075 120.727 120.400 0.421 0.000 2.097 191 K HA -0.179 4.263 4.320 0.202 0.000 0.206 191 K C 1.817 178.564 176.600 0.245 0.000 1.049 191 K CA 1.362 57.820 56.287 0.284 0.000 0.933 191 K CB -0.503 32.072 32.500 0.124 0.000 0.717 191 K HN 0.238 nan 8.250 nan 0.000 0.442 192 N N 0.141 119.018 118.700 0.295 0.000 2.216 192 N HA -0.163 4.698 4.740 0.202 0.000 0.183 192 N C 1.701 177.480 175.510 0.448 0.000 1.017 192 N CA 0.745 53.993 53.050 0.330 0.000 0.861 192 N CB -0.167 38.530 38.487 0.350 0.000 0.986 192 N HN 0.123 nan 8.380 nan 0.000 0.428 193 Y N 1.687 122.145 120.300 0.264 0.000 2.181 193 Y HA -0.098 4.574 4.550 0.202 0.000 0.288 193 Y C 2.252 178.285 175.900 0.222 0.000 1.146 193 Y CA 1.652 59.791 58.100 0.065 0.000 1.164 193 Y CB -0.485 38.013 38.460 0.064 0.000 0.982 193 Y HN 0.025 nan 8.280 nan 0.000 0.515 194 K N 0.508 121.010 120.400 0.170 0.000 2.063 194 K HA -0.230 4.211 4.320 0.202 0.000 0.208 194 K C 2.098 178.541 176.600 -0.261 0.000 1.048 194 K CA 1.850 57.996 56.287 -0.235 0.000 0.928 194 K CB -0.172 32.102 32.500 -0.377 0.000 0.713 194 K HN 0.274 nan 8.250 nan 0.000 0.442 195 K N -0.153 120.214 120.400 -0.055 0.000 2.032 195 K HA -0.193 4.248 4.320 0.202 0.000 0.209 195 K C 2.077 178.693 176.600 0.027 0.000 1.048 195 K CA 1.849 58.115 56.287 -0.034 0.000 0.927 195 K CB -0.345 32.201 32.500 0.077 0.000 0.712 195 K HN 0.207 nan 8.250 nan 0.000 0.441 196 F N 1.812 121.778 119.950 0.028 0.000 2.113 196 F HA -0.137 4.512 4.527 0.203 0.000 0.297 196 F C 1.739 177.557 175.800 0.029 0.000 1.103 196 F CA 1.272 59.330 58.000 0.096 0.000 1.248 196 F CB -0.322 38.857 39.000 0.299 0.000 0.999 196 F HN -0.116 nan 8.300 nan 0.000 0.475 197 L N -0.361 120.643 121.223 -0.365 0.000 2.056 197 L HA -0.190 4.271 4.340 0.202 0.000 0.207 197 L C 2.366 179.135 176.870 -0.168 0.000 1.078 197 L CA 1.769 56.390 54.840 -0.365 0.000 0.749 197 L CB -1.257 40.668 42.059 -0.224 0.000 0.901 197 L HN 0.135 nan 8.230 nan 0.000 0.433 198 T N -0.717 113.603 114.554 -0.391 0.000 2.833 198 T HA -0.190 4.282 4.350 0.202 0.000 0.269 198 T C 1.883 176.454 174.700 -0.215 0.000 1.054 198 T CA 1.344 63.145 62.100 -0.497 0.000 1.135 198 T CB -0.057 68.306 68.868 -0.842 0.000 0.869 198 T HN 0.087 nan 8.240 nan 0.000 0.466 199 K N 1.577 121.869 120.400 -0.181 0.000 2.001 199 K HA 0.126 4.568 4.320 0.202 0.000 0.208 199 K C 1.993 178.537 176.600 -0.093 0.000 1.048 199 K CA 1.163 57.388 56.287 -0.103 0.000 0.932 199 K CB -0.785 31.685 32.500 -0.051 0.000 0.715 199 K HN 0.335 nan 8.250 nan 0.000 0.437 200 I N -0.283 120.178 120.570 -0.182 0.000 2.614 200 I HA -0.137 4.155 4.170 0.202 0.000 0.258 200 I C 0.925 176.930 176.117 -0.186 0.000 1.189 200 I CA 0.908 62.083 61.300 -0.208 0.000 1.462 200 I CB 0.088 37.864 38.000 -0.372 0.000 1.092 200 I HN 0.118 nan 8.210 nan 0.000 0.442 201 F N 0.455 120.360 119.950 -0.076 0.000 2.743 201 F HA 0.069 4.718 4.527 0.204 0.000 0.297 201 F C 1.289 177.085 175.800 -0.006 0.000 1.131 201 F CA -0.007 57.992 58.000 -0.002 0.000 1.426 201 F CB -0.094 38.937 39.000 0.053 0.000 1.116 201 F HN 0.009 nan 8.300 nan 0.000 0.583 202 Q N 1.407 121.263 119.800 0.093 0.000 2.349 202 Q HA -0.064 4.397 4.340 0.202 0.000 0.287 202 Q C 0.218 176.239 176.000 0.035 0.000 1.044 202 Q CA 0.341 56.173 55.803 0.048 0.000 0.918 202 Q CB -0.013 28.726 28.738 0.001 0.000 1.242 202 Q HN 0.286 nan 8.270 nan 0.000 0.405 203 N N 1.306 120.029 118.700 0.038 0.000 2.671 203 N HA -0.234 4.628 4.740 0.202 0.000 0.261 203 N C 0.859 176.383 175.510 0.024 0.000 1.053 203 N CA 1.055 54.120 53.050 0.025 0.000 0.732 203 N CB -0.615 37.876 38.487 0.007 0.000 0.887 203 N HN 0.699 nan 8.380 nan 0.000 0.546 204 R N 0.144 120.676 120.500 0.054 0.000 2.152 204 R HA -0.061 4.400 4.340 0.202 0.000 0.232 204 R C 1.405 177.718 176.300 0.022 0.000 1.117 204 R CA 1.129 57.263 56.100 0.056 0.000 0.981 204 R CB -0.109 30.268 30.300 0.127 0.000 0.870 204 R HN 0.303 nan 8.270 nan 0.000 0.451 205 R N 0.897 121.410 120.500 0.022 0.000 2.299 205 R HA 0.124 4.586 4.340 0.202 0.000 0.197 205 R C 0.095 176.394 176.300 -0.001 0.000 0.971 205 R CA 0.236 56.343 56.100 0.012 0.000 1.030 205 R CB 0.162 30.471 30.300 0.016 0.000 0.932 205 R HN 0.175 nan 8.270 nan 0.000 0.477 206 K N 1.812 122.207 120.400 -0.007 0.000 2.322 206 K HA 0.092 4.534 4.320 0.202 0.000 0.283 206 K C 0.231 176.816 176.600 -0.025 0.000 1.042 206 K CA -0.303 55.975 56.287 -0.014 0.000 0.958 206 K CB 1.416 33.908 32.500 -0.014 0.000 0.984 206 K HN -0.111 nan 8.250 nan 0.000 0.473 207 V N 1.786 121.687 119.914 -0.022 0.000 2.872 207 V HA -0.050 4.192 4.120 0.202 0.000 0.307 207 V C 1.378 177.451 176.094 -0.035 0.000 1.072 207 V CA -0.047 62.236 62.300 -0.028 0.000 1.148 207 V CB 0.147 31.957 31.823 -0.021 0.000 0.954 207 V HN 0.761 nan 8.190 nan 0.000 0.490 208 L N 2.818 124.013 121.223 -0.046 0.000 2.191 208 L HA -0.107 4.354 4.340 0.202 0.000 0.212 208 L C 2.884 179.734 176.870 -0.032 0.000 1.103 208 L CA 1.923 56.732 54.840 -0.052 0.000 0.769 208 L CB -0.472 41.545 42.059 -0.069 0.000 0.908 208 L HN 0.907 nan 8.230 nan 0.000 0.438 209 R N 0.353 120.838 120.500 -0.026 0.000 2.237 209 R HA -0.149 4.312 4.340 0.202 0.000 0.219 209 R C 1.619 177.912 176.300 -0.013 0.000 1.080 209 R CA 1.045 57.135 56.100 -0.017 0.000 0.995 209 R CB -0.349 29.942 30.300 -0.016 0.000 0.875 209 R HN 0.286 nan 8.270 nan 0.000 0.462 210 K N 0.442 120.833 120.400 -0.015 0.000 2.426 210 K HA 0.100 4.541 4.320 0.202 0.000 0.193 210 K C 1.170 177.764 176.600 -0.010 0.000 1.028 210 K CA 0.565 56.846 56.287 -0.011 0.000 1.047 210 K CB 0.410 32.904 32.500 -0.012 0.000 0.821 210 K HN 0.201 nan 8.250 nan 0.000 0.513 211 K N -0.288 120.104 120.400 -0.012 0.000 2.435 211 K HA 0.215 4.657 4.320 0.202 0.000 0.199 211 K C -0.004 176.601 176.600 0.009 0.000 1.153 211 K CA 0.212 56.493 56.287 -0.009 0.000 0.974 211 K CB 1.169 33.652 32.500 -0.028 0.000 0.997 211 K HN -0.065 nan 8.250 nan 0.000 0.547 212 I N 2.316 122.891 120.570 0.009 0.000 2.569 212 I HA 0.300 4.591 4.170 0.202 0.000 0.290 212 I C -2.769 173.354 176.117 0.010 0.000 1.088 212 I CA -3.053 58.263 61.300 0.026 0.000 1.047 212 I CB 1.535 39.557 38.000 0.037 0.000 1.237 212 I HN -0.250 nan 8.210 nan 0.000 0.421 213 P HA 0.041 nan 4.420 nan 0.000 0.262 213 P C 0.912 178.209 177.300 -0.004 0.000 1.182 213 P CA 0.282 63.383 63.100 0.001 0.000 0.761 213 P CB 0.890 32.590 31.700 -0.001 0.000 0.795 214 E N 2.876 123.072 120.200 -0.007 0.000 2.130 214 E HA -0.315 4.156 4.350 0.202 0.000 0.196 214 E C 1.597 178.190 176.600 -0.012 0.000 0.998 214 E CA 1.368 57.762 56.400 -0.011 0.000 0.806 214 E CB -0.010 29.684 29.700 -0.010 0.000 0.738 214 E HN 0.564 nan 8.360 nan 0.000 0.459 215 E N 0.173 120.366 120.200 -0.011 0.000 2.070 215 E HA -0.244 4.227 4.350 0.202 0.000 0.197 215 E C 2.121 178.711 176.600 -0.017 0.000 1.004 215 E CA 1.540 57.932 56.400 -0.014 0.000 0.805 215 E CB -0.122 29.570 29.700 -0.014 0.000 0.744 215 E HN 0.362 nan 8.360 nan 0.000 0.451 216 L N 0.362 121.575 121.223 -0.017 0.000 2.109 216 L HA -0.142 4.320 4.340 0.202 0.000 0.207 216 L C 2.638 179.496 176.870 -0.020 0.000 1.086 216 L CA 0.532 55.360 54.840 -0.021 0.000 0.760 216 L CB -0.371 41.677 42.059 -0.019 0.000 0.910 216 L HN 0.228 nan 8.230 nan 0.000 0.437 217 L N -0.083 121.130 121.223 -0.016 0.000 2.046 217 L HA -0.229 4.232 4.340 0.202 0.000 0.208 217 L C 2.651 179.507 176.870 -0.023 0.000 1.077 217 L CA 1.501 56.328 54.840 -0.022 0.000 0.747 217 L CB -0.475 41.570 42.059 -0.024 0.000 0.896 217 L HN 0.214 nan 8.230 nan 0.000 0.432 218 K N -0.118 120.271 120.400 -0.019 0.000 2.057 218 K HA -0.233 4.208 4.320 0.202 0.000 0.207 218 K C 2.051 178.641 176.600 -0.016 0.000 1.049 218 K CA 1.470 57.747 56.287 -0.016 0.000 0.931 218 K CB -0.101 32.391 32.500 -0.013 0.000 0.714 218 K HN 0.276 nan 8.250 nan 0.000 0.440 219 E N 0.591 120.780 120.200 -0.018 0.000 2.153 219 E HA -0.154 4.318 4.350 0.202 0.000 0.194 219 E C 1.444 178.033 176.600 -0.018 0.000 0.988 219 E CA 0.998 57.387 56.400 -0.018 0.000 0.811 219 E CB 0.043 29.728 29.700 -0.024 0.000 0.746 219 E HN 0.322 nan 8.360 nan 0.000 0.466 220 A N -0.099 122.708 122.820 -0.022 0.000 2.251 220 A HA 0.277 4.719 4.320 0.202 0.000 0.209 220 A C 1.566 179.141 177.584 -0.016 0.000 1.187 220 A CA 0.728 52.752 52.037 -0.021 0.000 0.823 220 A CB -0.339 18.643 19.000 -0.030 0.000 0.846 220 A HN 0.431 nan 8.150 nan 0.000 0.486 221 G N -0.558 108.233 108.800 -0.015 0.000 2.176 221 G HA2 -0.228 3.853 3.960 0.202 0.000 0.252 221 G HA3 -0.228 3.853 3.960 0.202 0.000 0.252 221 G C -0.036 174.852 174.900 -0.020 0.000 1.024 221 G CA 0.460 45.553 45.100 -0.012 0.000 0.755 221 G HN 0.502 nan 8.290 nan 0.000 0.507 222 I N 0.224 120.777 120.570 -0.029 0.000 2.377 222 I HA 0.237 4.528 4.170 0.202 0.000 0.293 222 I C 0.461 176.557 176.117 -0.034 0.000 0.987 222 I CA -1.156 60.120 61.300 -0.040 0.000 1.185 222 I CB 1.400 39.363 38.000 -0.062 0.000 1.341 222 I HN 0.075 nan 8.210 nan 0.000 0.455 223 N N 8.076 126.756 118.700 -0.032 0.000 2.440 223 N HA 0.059 4.920 4.740 0.202 0.000 0.265 223 N C -1.815 173.676 175.510 -0.031 0.000 1.239 223 N CA -1.375 51.659 53.050 -0.027 0.000 0.909 223 N CB 1.198 39.671 38.487 -0.023 0.000 1.066 223 N HN 0.278 nan 8.380 nan 0.000 0.474 224 P HA -0.059 nan 4.420 nan 0.000 0.221 224 P C -0.020 177.264 177.300 -0.026 0.000 1.145 224 P CA 1.107 64.192 63.100 -0.025 0.000 0.795 224 P CB 0.348 32.037 31.700 -0.018 0.000 0.775 225 D N -1.498 118.888 120.400 -0.023 0.000 2.349 225 D HA 0.167 4.929 4.640 0.202 0.000 0.214 225 D C 0.898 177.183 176.300 -0.025 0.000 1.063 225 D CA 0.039 54.026 54.000 -0.021 0.000 0.847 225 D CB -0.064 40.727 40.800 -0.015 0.000 0.933 225 D HN 0.069 nan 8.370 nan 0.000 0.513 226 A N 0.728 123.528 122.820 -0.034 0.000 2.386 226 A HA 0.417 4.858 4.320 0.202 0.000 0.246 226 A C 0.594 178.147 177.584 -0.050 0.000 1.089 226 A CA -0.012 52.001 52.037 -0.040 0.000 0.790 226 A CB 0.639 19.608 19.000 -0.052 0.000 1.042 226 A HN 0.019 nan 8.150 nan 0.000 0.497 227 R N -0.258 120.212 120.500 -0.051 0.000 2.832 227 R HA 0.406 4.868 4.340 0.202 0.000 0.271 227 R C 1.022 177.265 176.300 -0.095 0.000 0.996 227 R CA -0.657 55.407 56.100 -0.061 0.000 0.977 227 R CB 1.585 31.866 30.300 -0.032 0.000 1.168 227 R HN 0.497 nan 8.270 nan 0.000 0.482 228 V N 1.705 121.531 119.914 -0.147 0.000 2.392 228 V HA -0.240 4.002 4.120 0.202 0.000 0.249 228 V C 1.273 177.289 176.094 -0.130 0.000 1.059 228 V CA 2.080 64.223 62.300 -0.262 0.000 1.051 228 V CB -0.267 31.236 31.823 -0.533 0.000 0.658 228 V HN 0.734 nan 8.190 nan 0.000 0.455 229 E N -0.930 119.267 120.200 -0.005 0.000 2.472 229 E HA -0.195 4.277 4.350 0.202 0.000 0.200 229 E C 1.874 178.544 176.600 0.116 0.000 1.046 229 E CA 0.590 57.078 56.400 0.147 0.000 0.871 229 E CB 0.054 29.849 29.700 0.158 0.000 0.806 229 E HN 0.595 nan 8.360 nan 0.000 0.533 230 Q N -0.174 119.649 119.800 0.038 0.000 2.319 230 Q HA 0.171 4.632 4.340 0.202 0.000 0.202 230 Q C 0.075 176.074 176.000 -0.001 0.000 0.896 230 Q CA 0.073 55.892 55.803 0.025 0.000 0.942 230 Q CB 0.520 29.258 28.738 -0.000 0.000 1.083 230 Q HN 0.175 nan 8.270 nan 0.000 0.510 231 L N 0.886 122.076 121.223 -0.054 0.000 2.417 231 L HA 0.229 4.691 4.340 0.202 0.000 0.268 231 L C 0.643 177.515 176.870 0.003 0.000 1.158 231 L CA -0.499 54.225 54.840 -0.192 0.000 0.819 231 L CB 0.790 42.422 42.059 -0.712 0.000 1.112 231 L HN 0.120 nan 8.230 nan 0.000 0.458 232 S N 1.356 117.055 115.700 -0.000 0.000 2.693 232 S HA 0.206 4.797 4.470 0.202 0.000 0.276 232 S C 0.712 175.485 174.600 0.289 0.000 1.192 232 S CA -0.777 57.514 58.200 0.151 0.000 0.994 232 S CB 1.378 64.645 63.200 0.111 0.000 1.012 232 S HN 0.526 nan 8.310 nan 0.000 0.550 233 L N 1.007 122.446 121.223 0.360 0.000 2.079 233 L HA -0.031 4.431 4.340 0.202 0.000 0.210 233 L C 2.585 179.607 176.870 0.252 0.000 1.081 233 L CA 2.116 57.211 54.840 0.426 0.000 0.752 233 L CB -1.147 41.151 42.059 0.398 0.000 0.896 233 L HN 1.021 nan 8.230 nan 0.000 0.433 234 E N -0.913 119.430 120.200 0.240 0.000 2.077 234 E HA -0.238 4.233 4.350 0.202 0.000 0.193 234 E C 1.613 178.251 176.600 0.064 0.000 0.989 234 E CA 1.351 57.842 56.400 0.152 0.000 0.800 234 E CB 0.012 29.866 29.700 0.257 0.000 0.746 234 E HN 0.533 nan 8.360 nan 0.000 0.452 235 D N -0.022 120.402 120.400 0.041 0.000 2.104 235 D HA -0.176 4.586 4.640 0.202 0.000 0.194 235 D C 1.757 178.038 176.300 -0.032 0.000 0.994 235 D CA 1.021 54.983 54.000 -0.063 0.000 0.830 235 D CB -0.455 40.214 40.800 -0.219 0.000 0.959 235 D HN 0.238 nan 8.370 nan 0.000 0.452 236 F N 0.025 120.065 119.950 0.150 0.000 2.134 236 F HA -0.101 4.548 4.527 0.203 0.000 0.299 236 F C 2.214 178.188 175.800 0.290 0.000 1.097 236 F CA 0.569 58.754 58.000 0.309 0.000 1.264 236 F CB -0.631 38.572 39.000 0.339 0.000 1.001 236 F HN -0.084 nan 8.300 nan 0.000 0.479 237 F N 1.847 121.829 119.950 0.053 0.000 2.146 237 F HA -0.148 4.500 4.527 0.202 0.000 0.298 237 F C 2.451 178.225 175.800 -0.043 0.000 1.096 237 F CA 1.708 59.620 58.000 -0.146 0.000 1.275 237 F CB -0.593 37.881 39.000 -0.877 0.000 1.008 237 F HN -0.045 nan 8.300 nan 0.000 0.480 238 K N -0.135 120.212 120.400 -0.090 0.000 2.097 238 K HA -0.181 4.260 4.320 0.202 0.000 0.206 238 K C 1.993 178.489 176.600 -0.175 0.000 1.049 238 K CA 1.778 57.976 56.287 -0.149 0.000 0.933 238 K CB -0.990 31.502 32.500 -0.014 0.000 0.717 238 K HN 0.368 nan 8.250 nan 0.000 0.442 239 L N 0.815 121.995 121.223 -0.073 0.000 2.093 239 L HA -0.118 4.343 4.340 0.202 0.000 0.208 239 L C 2.413 179.117 176.870 -0.276 0.000 1.085 239 L CA 1.477 56.281 54.840 -0.059 0.000 0.755 239 L CB -0.759 41.386 42.059 0.143 0.000 0.904 239 L HN 0.260 nan 8.230 nan 0.000 0.435 240 Y N 0.021 119.956 120.300 -0.608 0.000 2.128 240 Y HA -0.252 4.420 4.550 0.203 0.000 0.284 240 Y C 2.649 178.206 175.900 -0.572 0.000 1.154 240 Y CA 1.708 59.246 58.100 -0.936 0.000 1.149 240 Y CB -0.191 37.907 38.460 -0.603 0.000 0.976 240 Y HN 0.073 nan 8.280 nan 0.000 0.505 241 R N 0.305 120.424 120.500 -0.635 0.000 2.081 241 R HA -0.115 4.347 4.340 0.202 0.000 0.235 241 R C 2.428 178.487 176.300 -0.401 0.000 1.131 241 R CA 1.454 57.198 56.100 -0.593 0.000 0.960 241 R CB -1.072 28.880 30.300 -0.579 0.000 0.856 241 R HN 0.451 nan 8.270 nan 0.000 0.436 242 L N 0.045 121.083 121.223 -0.309 0.000 2.046 242 L HA -0.148 4.314 4.340 0.202 0.000 0.208 242 L C 2.357 179.107 176.870 -0.199 0.000 1.077 242 L CA 1.193 55.912 54.840 -0.202 0.000 0.747 242 L CB -0.330 41.646 42.059 -0.138 0.000 0.896 242 L HN 0.110 nan 8.230 nan 0.000 0.432 243 I N -0.877 119.544 120.570 -0.249 0.000 2.439 243 I HA -0.191 4.100 4.170 0.202 0.000 0.251 243 I C 2.445 178.422 176.117 -0.233 0.000 1.139 243 I CA 0.778 61.959 61.300 -0.199 0.000 1.438 243 I CB -0.172 37.727 38.000 -0.170 0.000 1.085 243 I HN 0.223 nan 8.210 nan 0.000 0.427 244 E N 0.601 120.575 120.200 -0.377 0.000 2.152 244 E HA -0.166 4.305 4.350 0.202 0.000 0.192 244 E C 1.326 177.794 176.600 -0.219 0.000 0.983 244 E CA 0.955 57.147 56.400 -0.347 0.000 0.818 244 E CB -0.195 29.171 29.700 -0.556 0.000 0.758 244 E HN 0.459 nan 8.360 nan 0.000 0.467 245 D N 0.403 120.680 120.400 -0.205 0.000 2.355 245 D HA 0.030 4.791 4.640 0.202 0.000 0.218 245 D C 0.605 176.845 176.300 -0.099 0.000 1.004 245 D CA 0.227 54.145 54.000 -0.136 0.000 0.880 245 D CB 0.229 40.952 40.800 -0.128 0.000 0.911 245 D HN -0.086 nan 8.370 nan 0.000 0.528 246 S N 0.000 115.640 115.700 -0.101 0.000 2.498 246 S HA 0.000 4.591 4.470 0.202 0.000 0.327 246 S CA 0.000 58.158 58.200 -0.069 0.000 1.107 246 S CB 0.000 63.162 63.200 -0.064 0.000 0.593 246 S HN 0.000 nan 8.310 nan 0.000 0.517