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 2dfi_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDTEKLMKAG EIAKKVREKA IKLARPGMLL LELAESIEKM IMELGGKPAF DATA SEQUENCE PVNLSINEIA AHYTPYKGDT TVLKEGDYLK IDVGVHIDGF IADTAVTVRV DATA SEQUENCE GMEEDELMEA AKEALNAAIS VARAGVEIKE LGKAIENEIR KRGFKPIVNL DATA SEQUENCE SGHKIERYKL HAGISIPNIY RPHDNYVLKE GDVFAIEPFA TIGAGQVIEV DATA SEQUENCE PPTLIYMYVR DVPVRVAQAR FLLAKIKREY GTLPFAYRWL QNDMPEGQLK DATA SEQUENCE LALKTLEKAG AIYGYPVLKE IRNGIVAQFE HTIIVEKDSV IVTQDMINKS DATA SEQUENCE T VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.230 176.300 -0.117 0.000 1.140 1 M CA 0.000 55.283 55.300 -0.028 0.000 0.988 1 M CB 0.000 32.576 32.600 -0.039 0.000 1.302 2 D N 0.291 120.592 120.400 -0.164 0.000 2.137 2 D HA -0.151 4.490 4.640 0.002 0.000 0.193 2 D C 1.034 176.941 176.300 -0.654 0.000 0.993 2 D CA 2.838 56.569 54.000 -0.447 0.000 0.846 2 D CB 0.127 40.796 40.800 -0.219 0.000 0.990 2 D HN 0.702 nan 8.370 nan 0.000 0.448 3 T N 1.292 115.635 114.554 -0.351 0.000 2.915 3 T HA -0.092 4.259 4.350 0.002 0.000 0.269 3 T C 1.609 176.178 174.700 -0.219 0.000 1.071 3 T CA 0.769 62.705 62.100 -0.273 0.000 1.132 3 T CB -0.006 68.772 68.868 -0.150 0.000 0.878 3 T HN 0.222 nan 8.240 nan 0.000 0.479 4 E N 1.841 121.932 120.200 -0.182 0.000 2.047 4 E HA -0.070 4.282 4.350 0.002 0.000 0.191 4 E C 2.193 178.730 176.600 -0.106 0.000 0.987 4 E CA 1.071 57.404 56.400 -0.111 0.000 0.799 4 E CB -0.198 29.459 29.700 -0.071 0.000 0.752 4 E HN 0.500 nan 8.360 nan 0.000 0.449 5 K N 0.522 120.839 120.400 -0.139 0.000 2.097 5 K HA -0.117 4.205 4.320 0.002 0.000 0.206 5 K C 2.234 178.812 176.600 -0.037 0.000 1.049 5 K CA 0.659 56.927 56.287 -0.031 0.000 0.933 5 K CB -0.218 32.378 32.500 0.160 0.000 0.717 5 K HN -0.024 nan 8.250 nan 0.000 0.442 6 L N 1.007 122.114 121.223 -0.193 0.000 2.017 6 L HA -0.166 4.176 4.340 0.002 0.000 0.208 6 L C 2.080 178.924 176.870 -0.043 0.000 1.073 6 L CA 1.719 56.503 54.840 -0.092 0.000 0.745 6 L CB -0.312 41.632 42.059 -0.191 0.000 0.894 6 L HN 0.156 nan 8.230 nan 0.000 0.432 7 M N -0.610 118.949 119.600 -0.069 0.000 2.117 7 M HA -0.210 4.272 4.480 0.002 0.000 0.262 7 M C 2.322 178.609 176.300 -0.022 0.000 1.065 7 M CA 1.702 56.977 55.300 -0.042 0.000 1.114 7 M CB -1.205 31.365 32.600 -0.050 0.000 1.361 7 M HN 0.238 nan 8.290 nan 0.000 0.408 8 K N 0.720 121.107 120.400 -0.021 0.000 2.057 8 K HA -0.052 4.269 4.320 0.002 0.000 0.207 8 K C 1.924 178.523 176.600 -0.002 0.000 1.049 8 K CA 1.782 58.063 56.287 -0.010 0.000 0.931 8 K CB -0.393 32.103 32.500 -0.007 0.000 0.714 8 K HN 0.214 nan 8.250 nan 0.000 0.440 9 A N 0.122 122.949 122.820 0.011 0.000 1.940 9 A HA -0.054 4.267 4.320 0.002 0.000 0.219 9 A C 2.400 179.995 177.584 0.019 0.000 1.176 9 A CA 1.901 53.949 52.037 0.018 0.000 0.631 9 A CB -1.322 17.712 19.000 0.056 0.000 0.814 9 A HN 0.526 nan 8.150 nan 0.000 0.446 10 G N -0.691 108.120 108.800 0.020 0.000 2.403 10 G HA2 -0.201 3.760 3.960 0.002 0.000 0.216 10 G HA3 -0.201 3.760 3.960 0.002 0.000 0.216 10 G C 1.449 176.361 174.900 0.020 0.000 1.154 10 G CA 0.987 46.102 45.100 0.025 0.000 0.784 10 G HN 0.675 nan 8.290 nan 0.000 0.538 11 E N 0.213 120.417 120.200 0.007 0.000 2.058 11 E HA -0.127 4.224 4.350 0.002 0.000 0.194 11 E C 2.433 179.039 176.600 0.009 0.000 0.997 11 E CA 0.897 57.300 56.400 0.005 0.000 0.801 11 E CB -0.193 29.505 29.700 -0.003 0.000 0.746 11 E HN 0.522 nan 8.360 nan 0.000 0.450 12 I N 0.921 121.493 120.570 0.003 0.000 2.202 12 I HA -0.219 3.952 4.170 0.002 0.000 0.242 12 I C 2.678 178.799 176.117 0.007 0.000 1.091 12 I CA 0.928 62.228 61.300 -0.001 0.000 1.368 12 I CB -0.424 37.567 38.000 -0.014 0.000 1.058 12 I HN 0.167 nan 8.210 nan 0.000 0.410 13 A N 0.861 123.689 122.820 0.013 0.000 1.908 13 A HA -0.254 4.068 4.320 0.002 0.000 0.218 13 A C 2.420 180.030 177.584 0.043 0.000 1.181 13 A CA 1.743 53.795 52.037 0.024 0.000 0.627 13 A CB -0.497 18.525 19.000 0.038 0.000 0.818 13 A HN 0.255 nan 8.150 nan 0.000 0.445 14 K N 0.386 120.816 120.400 0.050 0.000 2.002 14 K HA -0.152 4.170 4.320 0.002 0.000 0.209 14 K C 1.905 178.532 176.600 0.045 0.000 1.048 14 K CA 1.974 58.298 56.287 0.062 0.000 0.930 14 K CB -0.368 32.165 32.500 0.056 0.000 0.714 14 K HN 0.543 nan 8.250 nan 0.000 0.438 15 K N 0.298 120.717 120.400 0.030 0.000 2.063 15 K HA -0.095 4.226 4.320 0.002 0.000 0.208 15 K C 2.136 178.750 176.600 0.023 0.000 1.048 15 K CA 1.456 57.757 56.287 0.023 0.000 0.928 15 K CB -0.157 32.352 32.500 0.014 0.000 0.713 15 K HN -0.045 nan 8.250 nan 0.000 0.442 16 V N 1.441 121.368 119.914 0.022 0.000 2.427 16 V HA -0.213 3.909 4.120 0.002 0.000 0.248 16 V C 2.432 178.544 176.094 0.030 0.000 1.051 16 V CA 1.557 63.871 62.300 0.022 0.000 1.048 16 V CB -0.505 31.328 31.823 0.016 0.000 0.666 16 V HN 0.315 nan 8.190 nan 0.000 0.456 17 R N 0.110 120.632 120.500 0.037 0.000 2.073 17 R HA -0.161 4.181 4.340 0.002 0.000 0.234 17 R C 2.308 178.630 176.300 0.037 0.000 1.134 17 R CA 1.606 57.730 56.100 0.041 0.000 0.952 17 R CB -0.158 30.174 30.300 0.053 0.000 0.850 17 R HN 0.437 nan 8.270 nan 0.000 0.433 18 E N 0.661 120.885 120.200 0.039 0.000 2.153 18 E HA -0.197 4.155 4.350 0.002 0.000 0.194 18 E C 1.777 178.393 176.600 0.027 0.000 0.988 18 E CA 1.060 57.482 56.400 0.036 0.000 0.811 18 E CB -0.046 29.676 29.700 0.037 0.000 0.746 18 E HN 0.164 nan 8.360 nan 0.000 0.466 19 K N 1.152 121.567 120.400 0.025 0.000 2.062 19 K HA 0.043 4.364 4.320 0.002 0.000 0.205 19 K C 1.909 178.522 176.600 0.021 0.000 1.051 19 K CA 1.241 57.541 56.287 0.021 0.000 0.941 19 K CB -0.375 32.136 32.500 0.019 0.000 0.719 19 K HN 0.030 nan 8.250 nan 0.000 0.440 20 A N 0.853 123.687 122.820 0.025 0.000 1.933 20 A HA -0.100 4.222 4.320 0.002 0.000 0.218 20 A C 2.178 179.772 177.584 0.017 0.000 1.175 20 A CA 1.642 53.694 52.037 0.025 0.000 0.628 20 A CB -0.700 18.319 19.000 0.032 0.000 0.814 20 A HN 0.355 nan 8.150 nan 0.000 0.444 21 I N -0.512 120.068 120.570 0.016 0.000 2.179 21 I HA -0.271 3.900 4.170 0.002 0.000 0.242 21 I C 2.545 178.666 176.117 0.008 0.000 1.088 21 I CA 1.878 63.184 61.300 0.010 0.000 1.357 21 I CB -0.315 37.696 38.000 0.018 0.000 1.051 21 I HN 0.375 nan 8.210 nan 0.000 0.409 22 K N 1.454 121.860 120.400 0.011 0.000 2.147 22 K HA -0.145 4.176 4.320 0.002 0.000 0.205 22 K C 2.025 178.629 176.600 0.007 0.000 1.049 22 K CA 1.306 57.598 56.287 0.009 0.000 0.936 22 K CB 0.004 32.510 32.500 0.011 0.000 0.722 22 K HN 0.334 nan 8.250 nan 0.000 0.446 23 L N 0.445 121.673 121.223 0.009 0.000 2.418 23 L HA 0.093 4.434 4.340 0.002 0.000 0.218 23 L C 1.187 178.061 176.870 0.006 0.000 1.125 23 L CA -0.015 54.831 54.840 0.010 0.000 0.835 23 L CB -0.066 42.002 42.059 0.015 0.000 0.953 23 L HN 0.070 nan 8.230 nan 0.000 0.454 24 A N 2.155 124.977 122.820 0.003 0.000 3.052 24 A HA 0.153 4.475 4.320 0.002 0.000 0.266 24 A C 0.618 178.195 177.584 -0.011 0.000 1.855 24 A CA -0.208 51.827 52.037 -0.004 0.000 1.473 24 A CB -0.996 17.998 19.000 -0.009 0.000 1.038 24 A HN 0.430 nan 8.150 nan 0.000 0.619 25 R N -0.191 120.304 120.500 -0.008 0.000 2.758 25 R HA 0.671 5.012 4.340 0.002 0.000 0.265 25 R C -3.151 173.141 176.300 -0.012 0.000 1.016 25 R CA -2.261 53.832 56.100 -0.011 0.000 1.040 25 R CB 0.171 30.467 30.300 -0.006 0.000 1.152 25 R HN 0.038 nan 8.270 nan 0.000 0.503 26 P HA 0.035 nan 4.420 nan 0.000 0.264 26 P C 0.355 177.650 177.300 -0.008 0.000 1.193 26 P CA 1.410 64.502 63.100 -0.014 0.000 0.763 26 P CB 0.803 32.495 31.700 -0.014 0.000 0.810 27 G N 2.208 111.004 108.800 -0.007 0.000 2.217 27 G HA2 -0.284 3.678 3.960 0.002 0.000 0.246 27 G HA3 -0.284 3.678 3.960 0.002 0.000 0.246 27 G C 0.174 175.073 174.900 -0.001 0.000 0.990 27 G CA 0.039 45.137 45.100 -0.003 0.000 0.627 27 G HN 0.578 nan 8.290 nan 0.000 0.522 28 M N 1.891 121.490 119.600 -0.001 0.000 2.268 28 M HA 0.643 5.125 4.480 0.002 0.000 0.349 28 M C 0.357 176.660 176.300 0.005 0.000 1.485 28 M CA -1.018 54.284 55.300 0.004 0.000 1.094 28 M CB 0.554 33.157 32.600 0.005 0.000 1.843 28 M HN 0.341 nan 8.290 nan 0.000 0.460 29 L N 6.346 127.574 121.223 0.007 0.000 2.455 29 L HA 0.122 4.464 4.340 0.002 0.000 0.272 29 L C 0.593 177.473 176.870 0.016 0.000 1.174 29 L CA 0.567 55.411 54.840 0.007 0.000 0.869 29 L CB 0.352 42.414 42.059 0.005 0.000 1.130 29 L HN 0.975 nan 8.230 nan 0.000 0.474 30 L N 4.397 125.632 121.223 0.019 0.000 2.042 30 L HA -0.228 4.113 4.340 0.002 0.000 0.210 30 L C 2.006 178.906 176.870 0.051 0.000 1.076 30 L CA 0.929 55.798 54.840 0.048 0.000 0.749 30 L CB -0.463 41.648 42.059 0.086 0.000 0.893 30 L HN 0.706 nan 8.230 nan 0.000 0.432 31 L N 0.279 121.515 121.223 0.021 0.000 2.083 31 L HA -0.246 4.095 4.340 0.002 0.000 0.209 31 L C 2.321 179.217 176.870 0.042 0.000 1.083 31 L CA 2.009 56.862 54.840 0.021 0.000 0.752 31 L CB -0.623 41.425 42.059 -0.018 0.000 0.899 31 L HN 0.440 nan 8.230 nan 0.000 0.433 32 E N -0.376 119.844 120.200 0.033 0.000 2.047 32 E HA -0.261 4.091 4.350 0.002 0.000 0.191 32 E C 2.287 178.913 176.600 0.043 0.000 0.987 32 E CA 1.141 57.562 56.400 0.035 0.000 0.799 32 E CB -0.074 29.640 29.700 0.024 0.000 0.752 32 E HN 0.396 nan 8.360 nan 0.000 0.449 33 L N 1.073 122.322 121.223 0.044 0.000 2.012 33 L HA -0.138 4.203 4.340 0.002 0.000 0.210 33 L C 2.283 179.193 176.870 0.067 0.000 1.073 33 L CA 2.317 57.187 54.840 0.049 0.000 0.748 33 L CB -0.841 41.246 42.059 0.046 0.000 0.891 33 L HN 0.192 nan 8.230 nan 0.000 0.431 34 A N -0.909 121.962 122.820 0.086 0.000 1.877 34 A HA -0.191 4.130 4.320 0.002 0.000 0.216 34 A C 2.143 179.800 177.584 0.122 0.000 1.186 34 A CA 1.702 53.809 52.037 0.117 0.000 0.620 34 A CB -0.618 18.463 19.000 0.136 0.000 0.822 34 A HN 0.572 nan 8.150 nan 0.000 0.443 35 E N 0.241 120.504 120.200 0.104 0.000 2.058 35 E HA -0.141 4.210 4.350 0.002 0.000 0.194 35 E C 2.384 179.022 176.600 0.064 0.000 0.997 35 E CA 1.536 57.991 56.400 0.091 0.000 0.801 35 E CB -0.434 29.310 29.700 0.073 0.000 0.746 35 E HN 0.585 nan 8.360 nan 0.000 0.450 36 S N 1.071 116.803 115.700 0.052 0.000 2.368 36 S HA -0.122 4.349 4.470 0.002 0.000 0.225 36 S C 2.166 176.788 174.600 0.038 0.000 1.030 36 S CA 0.837 59.059 58.200 0.037 0.000 0.999 36 S CB -0.227 62.993 63.200 0.032 0.000 0.844 36 S HN 0.193 nan 8.310 nan 0.000 0.459 37 I N 1.539 122.139 120.570 0.051 0.000 2.142 37 I HA -0.196 3.975 4.170 0.002 0.000 0.240 37 I C 2.516 178.661 176.117 0.046 0.000 1.078 37 I CA 1.359 62.689 61.300 0.050 0.000 1.343 37 I CB -0.405 37.634 38.000 0.066 0.000 1.046 37 I HN 0.311 nan 8.210 nan 0.000 0.405 38 E N 0.526 120.768 120.200 0.070 0.000 2.204 38 E HA -0.270 4.081 4.350 0.002 0.000 0.195 38 E C 2.084 178.689 176.600 0.007 0.000 0.990 38 E CA 0.999 57.434 56.400 0.058 0.000 0.821 38 E CB -0.039 29.732 29.700 0.119 0.000 0.750 38 E HN 0.359 nan 8.360 nan 0.000 0.477 39 K N 0.755 121.162 120.400 0.011 0.000 2.062 39 K HA -0.069 4.252 4.320 0.002 0.000 0.205 39 K C 2.165 178.760 176.600 -0.009 0.000 1.051 39 K CA 0.789 57.071 56.287 -0.007 0.000 0.941 39 K CB 0.011 32.512 32.500 0.002 0.000 0.719 39 K HN 0.047 nan 8.250 nan 0.000 0.440 40 M N 0.731 120.332 119.600 0.001 0.000 2.159 40 M HA -0.140 4.341 4.480 0.002 0.000 0.263 40 M C 1.732 178.025 176.300 -0.011 0.000 1.063 40 M CA 1.447 56.746 55.300 -0.002 0.000 1.110 40 M CB -0.023 32.581 32.600 0.007 0.000 1.374 40 M HN 0.182 nan 8.290 nan 0.000 0.411 41 I N -0.106 120.457 120.570 -0.013 0.000 2.179 41 I HA -0.364 3.808 4.170 0.002 0.000 0.242 41 I C 2.393 178.485 176.117 -0.042 0.000 1.088 41 I CA 1.499 62.783 61.300 -0.027 0.000 1.357 41 I CB -0.341 37.642 38.000 -0.030 0.000 1.051 41 I HN 0.396 nan 8.210 nan 0.000 0.409 42 M N 0.236 119.807 119.600 -0.047 0.000 2.099 42 M HA -0.196 4.285 4.480 0.002 0.000 0.262 42 M C 2.223 178.497 176.300 -0.043 0.000 1.067 42 M CA 1.767 57.033 55.300 -0.056 0.000 1.124 42 M CB -0.487 32.074 32.600 -0.066 0.000 1.353 42 M HN 0.256 nan 8.290 nan 0.000 0.410 43 E N 0.533 120.713 120.200 -0.032 0.000 2.333 43 E HA -0.167 4.185 4.350 0.002 0.000 0.198 43 E C 1.611 178.198 176.600 -0.023 0.000 1.007 43 E CA 0.938 57.323 56.400 -0.025 0.000 0.845 43 E CB -0.453 29.236 29.700 -0.018 0.000 0.766 43 E HN 0.532 nan 8.360 nan 0.000 0.507 44 L N 0.102 121.311 121.223 -0.025 0.000 2.591 44 L HA 0.179 4.521 4.340 0.002 0.000 0.228 44 L C 1.354 178.207 176.870 -0.028 0.000 1.133 44 L CA 0.549 55.375 54.840 -0.022 0.000 0.880 44 L CB 0.125 42.173 42.059 -0.019 0.000 1.033 44 L HN 0.515 nan 8.230 nan 0.000 0.450 45 G N -0.607 108.171 108.800 -0.037 0.000 2.176 45 G HA2 -0.195 3.767 3.960 0.002 0.000 0.232 45 G HA3 -0.195 3.767 3.960 0.002 0.000 0.232 45 G C 0.417 175.279 174.900 -0.064 0.000 0.986 45 G CA -0.210 44.865 45.100 -0.042 0.000 0.643 45 G HN 0.501 nan 8.290 nan 0.000 0.522 46 G N -0.693 108.061 108.800 -0.077 0.000 2.705 46 G HA2 0.712 4.673 3.960 0.002 0.000 0.299 46 G HA3 0.712 4.673 3.960 0.002 0.000 0.299 46 G C -0.590 174.218 174.900 -0.153 0.000 1.315 46 G CA -0.674 44.352 45.100 -0.123 0.000 1.045 46 G HN 0.359 nan 8.290 nan 0.000 0.517 47 K N 0.262 120.516 120.400 -0.243 0.000 2.464 47 K HA 0.368 4.689 4.320 0.002 0.000 0.253 47 K C -2.853 173.707 176.600 -0.067 0.000 0.933 47 K CA -1.632 54.540 56.287 -0.191 0.000 0.801 47 K CB 2.923 35.264 32.500 -0.266 0.000 1.271 47 K HN 0.154 nan 8.250 nan 0.000 0.430 48 P HA -0.047 nan 4.420 nan 0.000 0.264 48 P C -0.185 177.260 177.300 0.241 0.000 1.193 48 P CA 0.270 63.425 63.100 0.091 0.000 0.763 48 P CB 0.770 32.585 31.700 0.191 0.000 0.810 49 A N 4.317 127.161 122.820 0.041 0.000 2.167 49 A HA 0.228 4.549 4.320 0.002 0.000 0.214 49 A C 0.439 178.158 177.584 0.224 0.000 1.151 49 A CA 0.931 53.044 52.037 0.125 0.000 0.735 49 A CB -0.926 18.079 19.000 0.008 0.000 0.802 49 A HN 0.644 nan 8.150 nan 0.000 0.467 50 F N -4.948 115.179 119.950 0.295 0.000 2.878 50 F HA 0.526 5.054 4.527 0.002 0.000 0.322 50 F C -3.329 172.598 175.800 0.212 0.000 1.154 50 F CA -2.263 55.855 58.000 0.197 0.000 0.896 50 F CB 0.691 39.720 39.000 0.048 0.000 1.313 50 F HN -0.247 nan 8.300 nan 0.000 0.451 51 P HA 0.132 nan 4.420 nan 0.000 0.271 51 P C -0.334 177.166 177.300 0.333 0.000 1.216 51 P CA -0.027 63.137 63.100 0.106 0.000 0.771 51 P CB 1.619 33.013 31.700 -0.510 0.000 0.864 52 V N 4.693 124.783 119.914 0.292 0.000 2.509 52 V HA -0.077 4.044 4.120 0.002 0.000 0.297 52 V C 1.142 177.375 176.094 0.232 0.000 1.014 52 V CA 0.513 62.974 62.300 0.268 0.000 1.127 52 V CB -1.141 30.797 31.823 0.192 0.000 0.925 52 V HN 0.534 nan 8.190 nan 0.000 0.480 53 N N 5.473 124.330 118.700 0.263 0.000 2.479 53 N HA 0.534 5.275 4.740 0.002 0.000 0.285 53 N C -0.900 174.721 175.510 0.185 0.000 1.075 53 N CA -0.622 52.548 53.050 0.200 0.000 0.967 53 N CB 1.422 40.013 38.487 0.172 0.000 1.137 53 N HN 0.499 nan 8.380 nan 0.000 0.472 54 L N 2.157 123.510 121.223 0.217 0.000 2.454 54 L HA 0.290 4.632 4.340 0.002 0.000 0.258 54 L C -0.773 176.185 176.870 0.147 0.000 1.025 54 L CA -0.476 54.461 54.840 0.163 0.000 0.901 54 L CB 1.242 43.398 42.059 0.161 0.000 1.210 54 L HN 0.396 nan 8.230 nan 0.000 0.457 55 S N 3.730 119.480 115.700 0.082 0.000 2.474 55 S HA 0.630 5.102 4.470 0.002 0.000 0.321 55 S C -0.106 174.478 174.600 -0.027 0.000 1.080 55 S CA -0.469 57.744 58.200 0.022 0.000 1.106 55 S CB 1.440 64.690 63.200 0.083 0.000 0.984 55 S HN 0.329 nan 8.310 nan 0.000 0.464 56 I N 3.535 124.046 120.570 -0.097 0.000 2.385 56 I HA 0.296 4.468 4.170 0.002 0.000 0.294 56 I C 0.670 176.770 176.117 -0.029 0.000 0.988 56 I CA -0.611 60.655 61.300 -0.056 0.000 1.265 56 I CB 0.691 38.636 38.000 -0.092 0.000 1.388 56 I HN 0.599 nan 8.210 nan 0.000 0.480 57 N N 4.164 122.883 118.700 0.032 0.000 1.276 57 N HA -0.318 4.424 4.740 0.002 0.000 0.137 57 N C 1.339 176.828 175.510 -0.036 0.000 0.642 57 N CA 1.936 54.993 53.050 0.013 0.000 0.986 57 N CB -0.748 37.750 38.487 0.018 0.000 1.277 57 N HN 0.831 nan 8.380 nan 0.000 0.495 58 E N 2.287 122.461 120.200 -0.043 0.000 2.401 58 E HA -0.094 4.258 4.350 0.002 0.000 0.199 58 E C 0.652 177.228 176.600 -0.039 0.000 1.023 58 E CA 0.769 57.141 56.400 -0.046 0.000 0.859 58 E CB -0.376 29.300 29.700 -0.040 0.000 0.780 58 E HN 0.690 nan 8.360 nan 0.000 0.523 59 I N 1.930 122.478 120.570 -0.037 0.000 2.421 59 I HA 0.050 4.221 4.170 0.002 0.000 0.291 59 I C 1.395 177.507 176.117 -0.008 0.000 1.089 59 I CA -0.044 61.239 61.300 -0.028 0.000 1.354 59 I CB 1.273 39.243 38.000 -0.051 0.000 1.413 59 I HN 0.032 nan 8.210 nan 0.000 0.513 60 A N 5.709 128.512 122.820 -0.028 0.000 1.897 60 A HA 0.446 4.767 4.320 0.002 0.000 0.215 60 A C 1.068 178.675 177.584 0.039 0.000 1.181 60 A CA 1.395 53.423 52.037 -0.015 0.000 0.620 60 A CB 0.041 18.925 19.000 -0.194 0.000 0.821 60 A HN 0.805 nan 8.150 nan 0.000 0.443 61 A N -4.361 118.435 122.820 -0.040 0.000 2.438 61 A HA 0.551 4.872 4.320 0.002 0.000 0.301 61 A C 0.076 177.691 177.584 0.051 0.000 1.101 61 A CA 0.150 52.181 52.037 -0.010 0.000 0.621 61 A CB -0.445 18.475 19.000 -0.134 0.000 1.350 61 A HN 0.790 nan 8.150 nan 0.000 0.496 62 H N -2.461 116.614 119.070 0.008 0.000 2.903 62 H HA -0.206 4.351 4.556 0.002 0.000 0.285 62 H C -0.977 174.359 175.328 0.013 0.000 1.231 62 H CA 1.267 57.294 56.048 -0.035 0.000 1.135 62 H CB -1.231 28.500 29.762 -0.053 0.000 1.328 62 H HN 0.755 nan 8.280 nan 0.000 0.388 63 Y N 0.977 121.326 120.300 0.081 0.000 2.331 63 Y HA 0.480 5.032 4.550 0.002 0.000 0.334 63 Y C -0.429 175.505 175.900 0.056 0.000 0.960 63 Y CA -0.370 57.764 58.100 0.057 0.000 1.130 63 Y CB 1.944 40.437 38.460 0.054 0.000 1.164 63 Y HN 0.142 nan 8.280 nan 0.000 0.458 64 T N 8.303 122.652 114.554 -0.341 0.000 2.916 64 T HA 0.515 4.866 4.350 0.002 0.000 0.298 64 T C -2.901 171.661 174.700 -0.229 0.000 1.031 64 T CA -2.128 59.897 62.100 -0.124 0.000 0.993 64 T CB 1.378 70.198 68.868 -0.080 0.000 1.045 64 T HN 0.412 nan 8.240 nan 0.000 0.454 65 P HA 0.195 nan 4.420 nan 0.000 0.271 65 P C -1.426 175.894 177.300 0.033 0.000 1.228 65 P CA 0.269 63.339 63.100 -0.049 0.000 0.797 65 P CB 0.103 31.812 31.700 0.016 0.000 0.914 66 Y N -2.723 117.612 120.300 0.058 0.000 2.597 66 Y HA 0.539 5.090 4.550 0.002 0.000 0.340 66 Y C -0.606 175.367 175.900 0.122 0.000 1.097 66 Y CA -1.778 56.392 58.100 0.116 0.000 1.037 66 Y CB 0.662 39.225 38.460 0.173 0.000 1.305 66 Y HN -0.064 nan 8.280 nan 0.000 0.463 67 K N 1.719 122.304 120.400 0.309 0.000 2.430 67 K HA 0.338 4.660 4.320 0.002 0.000 0.280 67 K C 0.918 177.673 176.600 0.259 0.000 1.063 67 K CA 1.132 57.541 56.287 0.203 0.000 1.071 67 K CB -0.069 32.533 32.500 0.171 0.000 0.899 67 K HN 1.224 nan 8.250 nan 0.000 0.473 68 G N 2.477 111.346 108.800 0.117 0.000 2.184 68 G HA2 -0.220 3.741 3.960 0.002 0.000 0.206 68 G HA3 -0.220 3.741 3.960 0.002 0.000 0.206 68 G C -0.155 174.761 174.900 0.025 0.000 0.995 68 G CA -0.078 45.099 45.100 0.130 0.000 0.651 68 G HN 0.583 nan 8.290 nan 0.000 0.511 69 D N 1.628 121.851 120.400 -0.295 0.000 2.325 69 D HA 0.465 5.107 4.640 0.002 0.000 0.251 69 D C 1.715 177.905 176.300 -0.183 0.000 1.196 69 D CA 0.700 54.382 54.000 -0.530 0.000 0.866 69 D CB 0.972 41.104 40.800 -1.114 0.000 1.101 69 D HN 0.299 nan 8.370 nan 0.000 0.476 70 T N -0.414 114.097 114.554 -0.071 0.000 3.163 70 T HA 0.066 4.417 4.350 0.002 0.000 0.252 70 T C 0.736 175.428 174.700 -0.014 0.000 1.056 70 T CA -0.375 61.711 62.100 -0.023 0.000 0.947 70 T CB -0.546 68.327 68.868 0.009 0.000 1.016 70 T HN 0.364 nan 8.240 nan 0.000 0.554 71 T N 1.693 116.236 114.554 -0.019 0.000 2.902 71 T HA 0.470 4.821 4.350 0.002 0.000 0.301 71 T C 0.234 174.928 174.700 -0.010 0.000 1.012 71 T CA -0.431 61.665 62.100 -0.007 0.000 1.151 71 T CB 0.792 69.660 68.868 0.001 0.000 0.946 71 T HN 0.613 nan 8.240 nan 0.000 0.542 72 V N 0.812 120.719 119.914 -0.011 0.000 3.001 72 V HA 0.719 4.840 4.120 0.002 0.000 0.314 72 V C -0.483 175.602 176.094 -0.016 0.000 1.099 72 V CA -1.654 60.641 62.300 -0.009 0.000 0.989 72 V CB 1.400 33.220 31.823 -0.005 0.000 1.040 72 V HN 0.734 nan 8.190 nan 0.000 0.434 73 L N 2.886 124.101 121.223 -0.014 0.000 2.416 73 L HA 0.447 4.788 4.340 0.002 0.000 0.272 73 L C 0.533 177.392 176.870 -0.018 0.000 1.161 73 L CA 0.648 55.477 54.840 -0.019 0.000 0.845 73 L CB 0.042 42.091 42.059 -0.017 0.000 1.119 73 L HN 0.717 nan 8.230 nan 0.000 0.464 74 K N 2.353 122.741 120.400 -0.020 0.000 2.207 74 K HA 0.291 4.613 4.320 0.002 0.000 0.255 74 K C -0.405 176.180 176.600 -0.025 0.000 0.941 74 K CA -0.909 55.368 56.287 -0.017 0.000 0.825 74 K CB 1.876 34.370 32.500 -0.011 0.000 1.119 74 K HN 0.553 nan 8.250 nan 0.000 0.430 75 E N 0.431 120.616 120.200 -0.025 0.000 2.502 75 E HA -0.072 4.280 4.350 0.002 0.000 0.261 75 E C 0.597 177.171 176.600 -0.044 0.000 0.974 75 E CA 1.253 57.631 56.400 -0.036 0.000 0.936 75 E CB 0.191 29.875 29.700 -0.026 0.000 0.926 75 E HN 0.801 nan 8.360 nan 0.000 0.459 76 G N 3.720 112.472 108.800 -0.081 0.000 2.176 76 G HA2 -0.227 3.735 3.960 0.002 0.000 0.253 76 G HA3 -0.227 3.735 3.960 0.002 0.000 0.253 76 G C -0.228 174.593 174.900 -0.132 0.000 0.979 76 G CA 0.190 45.224 45.100 -0.110 0.000 0.641 76 G HN 0.648 nan 8.290 nan 0.000 0.530 77 D N -0.119 120.224 120.400 -0.095 0.000 2.350 77 D HA 0.432 5.074 4.640 0.002 0.000 0.249 77 D C 0.042 176.281 176.300 -0.101 0.000 1.119 77 D CA 0.004 53.983 54.000 -0.035 0.000 0.886 77 D CB 0.285 41.072 40.800 -0.021 0.000 1.195 77 D HN 0.211 nan 8.370 nan 0.000 0.437 78 Y N 2.170 122.446 120.300 -0.040 0.000 2.691 78 Y HA 0.221 4.772 4.550 0.002 0.000 0.338 78 Y C 0.240 176.101 175.900 -0.064 0.000 1.148 78 Y CA -0.713 57.356 58.100 -0.051 0.000 1.430 78 Y CB 0.243 38.673 38.460 -0.049 0.000 1.303 78 Y HN 0.190 nan 8.280 nan 0.000 0.499 79 L N 5.464 126.693 121.223 0.010 0.000 2.276 79 L HA 0.411 4.753 4.340 0.002 0.000 0.286 79 L C -0.597 176.245 176.870 -0.046 0.000 1.061 79 L CA -0.630 54.201 54.840 -0.014 0.000 0.807 79 L CB 0.375 42.416 42.059 -0.029 0.000 1.177 79 L HN 0.332 nan 8.230 nan 0.000 0.429 80 K N 6.869 127.246 120.400 -0.038 0.000 2.240 80 K HA 0.452 4.774 4.320 0.002 0.000 0.271 80 K C -0.999 175.579 176.600 -0.037 0.000 1.018 80 K CA -0.479 55.755 56.287 -0.088 0.000 0.874 80 K CB 1.468 33.927 32.500 -0.068 0.000 1.098 80 K HN 0.549 nan 8.250 nan 0.000 0.458 81 I N 2.616 123.150 120.570 -0.060 0.000 2.307 81 I HA 0.090 4.262 4.170 0.002 0.000 0.289 81 I C -0.412 175.721 176.117 0.026 0.000 1.021 81 I CA -0.410 60.893 61.300 0.006 0.000 1.224 81 I CB 0.995 38.996 38.000 0.001 0.000 1.376 81 I HN 0.558 nan 8.210 nan 0.000 0.470 82 D N 7.271 127.736 120.400 0.108 0.000 2.440 82 D HA 0.419 5.061 4.640 0.002 0.000 0.239 82 D C -0.908 175.594 176.300 0.338 0.000 1.084 82 D CA -0.224 53.887 54.000 0.186 0.000 0.843 82 D CB 1.812 42.715 40.800 0.171 0.000 1.097 82 D HN 0.256 nan 8.370 nan 0.000 0.531 83 V N 1.163 121.240 119.914 0.271 0.000 2.680 83 V HA 1.030 5.151 4.120 0.002 0.000 0.309 83 V C 0.253 176.334 176.094 -0.021 0.000 1.052 83 V CA -0.814 61.569 62.300 0.139 0.000 0.908 83 V CB 1.664 33.522 31.823 0.058 0.000 1.001 83 V HN 0.477 nan 8.190 nan 0.000 0.431 84 G N 1.949 110.361 108.800 -0.646 0.000 2.591 84 G HA2 0.702 4.664 3.960 0.002 0.000 0.306 84 G HA3 0.702 4.664 3.960 0.002 0.000 0.306 84 G C -1.525 173.128 174.900 -0.412 0.000 1.334 84 G CA -0.815 43.842 45.100 -0.738 0.000 0.981 84 G HN 1.039 nan 8.290 nan 0.000 0.491 85 V N 3.097 122.925 119.914 -0.143 0.000 2.841 85 V HA 0.630 4.752 4.120 0.002 0.000 0.310 85 V C -0.837 175.291 176.094 0.056 0.000 1.090 85 V CA -0.911 61.361 62.300 -0.047 0.000 0.930 85 V CB 2.054 33.852 31.823 -0.042 0.000 1.014 85 V HN 1.072 nan 8.190 nan 0.000 0.425 86 H N 4.063 123.116 119.070 -0.028 0.000 2.768 86 H HA 0.635 5.192 4.556 0.002 0.000 0.371 86 H C -2.016 173.305 175.328 -0.010 0.000 1.151 86 H CA -1.230 54.806 56.048 -0.021 0.000 1.165 86 H CB 2.370 32.093 29.762 -0.065 0.000 1.722 86 H HN 0.435 nan 8.280 nan 0.000 0.543 87 I N 3.281 123.837 120.570 -0.022 0.000 2.437 87 I HA 0.095 4.267 4.170 0.002 0.000 0.279 87 I C -0.285 175.869 176.117 0.061 0.000 1.028 87 I CA -0.177 61.102 61.300 -0.034 0.000 1.142 87 I CB 0.482 38.515 38.000 0.055 0.000 1.266 87 I HN 0.770 nan 8.210 nan 0.000 0.461 88 D N 5.380 125.801 120.400 0.034 0.000 2.772 88 D HA -0.195 4.447 4.640 0.002 0.000 0.233 88 D C 1.230 177.313 176.300 -0.361 0.000 1.143 88 D CA 1.396 55.424 54.000 0.047 0.000 0.700 88 D CB -0.873 39.969 40.800 0.069 0.000 1.076 88 D HN 1.075 nan 8.370 nan 0.000 0.430 89 G N -1.154 107.338 108.800 -0.514 0.000 2.258 89 G HA2 -0.317 3.644 3.960 0.002 0.000 0.233 89 G HA3 -0.317 3.644 3.960 0.002 0.000 0.233 89 G C 0.155 174.599 174.900 -0.760 0.000 1.006 89 G CA -0.068 44.087 45.100 -1.575 0.000 0.620 89 G HN 0.297 nan 8.290 nan 0.000 0.511 90 F N 2.227 122.070 119.950 -0.180 0.000 2.438 90 F HA 0.595 5.124 4.527 0.002 0.000 0.360 90 F C 1.096 176.890 175.800 -0.011 0.000 1.118 90 F CA -0.814 57.138 58.000 -0.082 0.000 1.164 90 F CB 0.511 39.482 39.000 -0.048 0.000 1.131 90 F HN 0.021 nan 8.300 nan 0.000 0.527 91 I N 3.347 124.010 120.570 0.155 0.000 2.385 91 I HA 0.575 4.746 4.170 0.002 0.000 0.294 91 I C 0.086 176.274 176.117 0.119 0.000 0.988 91 I CA -0.768 60.612 61.300 0.133 0.000 1.265 91 I CB 1.350 39.413 38.000 0.105 0.000 1.388 91 I HN 0.602 nan 8.210 nan 0.000 0.480 92 A N 4.290 127.174 122.820 0.105 0.000 2.331 92 A HA 0.618 4.939 4.320 0.002 0.000 0.320 92 A C -1.203 176.452 177.584 0.118 0.000 1.138 92 A CA -0.407 51.685 52.037 0.092 0.000 0.790 92 A CB 1.119 20.158 19.000 0.065 0.000 1.206 92 A HN 0.674 nan 8.150 nan 0.000 0.470 93 D N 1.051 121.543 120.400 0.153 0.000 2.620 93 D HA 0.626 5.268 4.640 0.002 0.000 0.252 93 D C -0.670 175.747 176.300 0.195 0.000 1.207 93 D CA 0.215 54.358 54.000 0.238 0.000 0.884 93 D CB 1.771 42.759 40.800 0.313 0.000 1.262 93 D HN 0.483 nan 8.370 nan 0.000 0.552 94 T N 1.331 116.000 114.554 0.191 0.000 2.864 94 T HA 0.893 5.245 4.350 0.002 0.000 0.299 94 T C -1.780 172.972 174.700 0.086 0.000 1.166 94 T CA -0.279 61.897 62.100 0.126 0.000 1.007 94 T CB 1.262 70.215 68.868 0.142 0.000 1.219 94 T HN 0.562 nan 8.240 nan 0.000 0.506 95 A N 1.280 124.090 122.820 -0.016 0.000 2.612 95 A HA 0.826 5.148 4.320 0.002 0.000 0.293 95 A C -1.115 176.364 177.584 -0.175 0.000 1.075 95 A CA -0.291 51.705 52.037 -0.068 0.000 0.680 95 A CB 1.191 20.139 19.000 -0.087 0.000 1.279 95 A HN 1.804 nan 8.150 nan 0.000 0.411 96 V N -2.106 117.656 119.914 -0.254 0.000 3.147 96 V HA 0.932 5.054 4.120 0.002 0.000 0.306 96 V C -0.526 175.203 176.094 -0.608 0.000 1.209 96 V CA -0.572 61.441 62.300 -0.477 0.000 1.023 96 V CB 1.394 33.151 31.823 -0.110 0.000 1.059 96 V HN 0.996 nan 8.190 nan 0.000 0.435 97 T N 1.794 115.737 114.554 -1.019 0.000 2.855 97 T HA 0.795 5.147 4.350 0.002 0.000 0.281 97 T C -0.752 173.804 174.700 -0.240 0.000 1.007 97 T CA -0.436 61.336 62.100 -0.547 0.000 1.009 97 T CB 1.628 70.169 68.868 -0.546 0.000 0.983 97 T HN 0.853 nan 8.240 nan 0.000 0.455 98 V N 2.923 122.760 119.914 -0.128 0.000 2.686 98 V HA 0.498 4.619 4.120 0.002 0.000 0.306 98 V C -0.146 175.872 176.094 -0.126 0.000 1.065 98 V CA -1.043 61.212 62.300 -0.076 0.000 0.894 98 V CB 2.099 33.891 31.823 -0.053 0.000 1.004 98 V HN 0.731 nan 8.190 nan 0.000 0.424 99 R N 3.197 123.593 120.500 -0.173 0.000 2.296 99 R HA 0.461 4.803 4.340 0.002 0.000 0.327 99 R C -0.615 175.570 176.300 -0.190 0.000 1.137 99 R CA -0.391 55.517 56.100 -0.320 0.000 1.020 99 R CB 0.774 30.807 30.300 -0.445 0.000 1.110 99 R HN 0.633 nan 8.270 nan 0.000 0.499 100 V N 4.620 124.443 119.914 -0.151 0.000 2.703 100 V HA -0.119 4.002 4.120 0.002 0.000 0.300 100 V C 1.526 177.572 176.094 -0.079 0.000 1.063 100 V CA 1.761 64.007 62.300 -0.091 0.000 1.240 100 V CB 0.254 32.035 31.823 -0.070 0.000 0.845 100 V HN 1.161 nan 8.190 nan 0.000 0.476 101 G N 3.929 112.695 108.800 -0.056 0.000 2.168 101 G HA2 -0.293 3.669 3.960 0.002 0.000 0.257 101 G HA3 -0.293 3.669 3.960 0.002 0.000 0.257 101 G C -0.108 174.763 174.900 -0.048 0.000 0.997 101 G CA 0.902 45.976 45.100 -0.043 0.000 0.708 101 G HN 0.625 nan 8.290 nan 0.000 0.520 102 M N -1.426 118.135 119.600 -0.065 0.000 2.779 102 M HA 0.541 5.022 4.480 0.002 0.000 0.277 102 M C -0.290 175.977 176.300 -0.056 0.000 1.284 102 M CA -0.915 54.347 55.300 -0.064 0.000 0.801 102 M CB 1.587 34.132 32.600 -0.092 0.000 1.712 102 M HN 0.095 nan 8.290 nan 0.000 0.453 103 E N 0.720 120.896 120.200 -0.041 0.000 2.232 103 E HA 0.241 4.592 4.350 0.002 0.000 0.265 103 E C -0.967 175.621 176.600 -0.020 0.000 1.001 103 E CA -0.768 55.618 56.400 -0.022 0.000 0.870 103 E CB 1.406 31.102 29.700 -0.008 0.000 1.175 103 E HN 0.508 nan 8.360 nan 0.000 0.407 104 E N 2.030 122.235 120.200 0.007 0.000 2.502 104 E HA -0.111 4.241 4.350 0.002 0.000 0.261 104 E C -0.691 175.931 176.600 0.037 0.000 0.974 104 E CA 0.158 56.578 56.400 0.034 0.000 0.936 104 E CB 0.446 30.171 29.700 0.042 0.000 0.926 104 E HN 0.419 nan 8.360 nan 0.000 0.459 105 D N 3.137 123.576 120.400 0.065 0.000 2.666 105 D HA 0.078 4.719 4.640 0.002 0.000 0.252 105 D C 0.692 177.050 176.300 0.098 0.000 1.143 105 D CA -0.409 53.645 54.000 0.090 0.000 1.096 105 D CB 0.197 41.077 40.800 0.133 0.000 1.260 105 D HN 0.401 nan 8.370 nan 0.000 0.633 106 E N -0.503 119.780 120.200 0.139 0.000 2.033 106 E HA -0.149 4.202 4.350 0.002 0.000 0.199 106 E C 1.920 178.528 176.600 0.013 0.000 1.011 106 E CA 0.821 57.339 56.400 0.197 0.000 0.815 106 E CB -0.572 29.366 29.700 0.397 0.000 0.755 106 E HN 0.398 nan 8.360 nan 0.000 0.451 107 L N 0.796 121.857 121.223 -0.269 0.000 1.990 107 L HA -0.196 4.146 4.340 0.002 0.000 0.213 107 L C 2.504 179.183 176.870 -0.318 0.000 1.072 107 L CA 1.886 56.217 54.840 -0.848 0.000 0.755 107 L CB -0.561 41.128 42.059 -0.616 0.000 0.889 107 L HN 0.097 nan 8.230 nan 0.000 0.432 108 M N -0.866 118.727 119.600 -0.011 0.000 2.108 108 M HA -0.245 4.236 4.480 0.002 0.000 0.261 108 M C 2.235 178.597 176.300 0.103 0.000 1.066 108 M CA 2.159 57.576 55.300 0.195 0.000 1.107 108 M CB -0.593 32.174 32.600 0.279 0.000 1.356 108 M HN 0.419 nan 8.290 nan 0.000 0.406 109 E N 0.716 120.919 120.200 0.004 0.000 2.085 109 E HA -0.218 4.133 4.350 0.002 0.000 0.194 109 E C 1.966 178.527 176.600 -0.065 0.000 0.994 109 E CA 1.438 57.803 56.400 -0.058 0.000 0.801 109 E CB -0.013 29.686 29.700 -0.002 0.000 0.743 109 E HN 0.487 nan 8.360 nan 0.000 0.453 110 A N 1.255 124.060 122.820 -0.024 0.000 1.877 110 A HA -0.125 4.196 4.320 0.002 0.000 0.216 110 A C 2.441 180.024 177.584 -0.001 0.000 1.186 110 A CA 1.990 54.039 52.037 0.020 0.000 0.620 110 A CB -0.920 18.123 19.000 0.072 0.000 0.822 110 A HN 0.444 nan 8.150 nan 0.000 0.443 111 A N -0.510 122.317 122.820 0.011 0.000 1.902 111 A HA -0.165 4.156 4.320 0.002 0.000 0.217 111 A C 2.179 179.769 177.584 0.010 0.000 1.181 111 A CA 1.944 54.036 52.037 0.092 0.000 0.623 111 A CB -0.456 18.695 19.000 0.252 0.000 0.818 111 A HN 0.509 nan 8.150 nan 0.000 0.443 112 K N -0.628 119.599 120.400 -0.290 0.000 2.057 112 K HA -0.160 4.161 4.320 0.002 0.000 0.207 112 K C 1.778 178.210 176.600 -0.280 0.000 1.049 112 K CA 1.456 57.346 56.287 -0.662 0.000 0.931 112 K CB -0.117 31.686 32.500 -1.161 0.000 0.714 112 K HN 0.360 nan 8.250 nan 0.000 0.440 113 E N 0.273 120.366 120.200 -0.178 0.000 2.150 113 E HA -0.131 4.221 4.350 0.002 0.000 0.193 113 E C 1.827 178.402 176.600 -0.043 0.000 0.985 113 E CA 0.949 57.295 56.400 -0.089 0.000 0.814 113 E CB -0.142 29.528 29.700 -0.051 0.000 0.752 113 E HN 0.384 nan 8.360 nan 0.000 0.466 114 A N 1.204 124.009 122.820 -0.024 0.000 1.902 114 A HA -0.151 4.170 4.320 0.002 0.000 0.217 114 A C 2.216 179.805 177.584 0.009 0.000 1.181 114 A CA 1.210 53.252 52.037 0.009 0.000 0.623 114 A CB -0.512 18.508 19.000 0.033 0.000 0.818 114 A HN 0.259 nan 8.150 nan 0.000 0.443 115 L N 0.495 121.716 121.223 -0.003 0.000 2.056 115 L HA -0.128 4.213 4.340 0.002 0.000 0.207 115 L C 1.777 178.661 176.870 0.023 0.000 1.078 115 L CA 2.147 56.998 54.840 0.018 0.000 0.749 115 L CB -0.887 41.183 42.059 0.019 0.000 0.901 115 L HN 0.335 nan 8.230 nan 0.000 0.433 116 N N 0.185 118.883 118.700 -0.003 0.000 2.188 116 N HA -0.114 4.627 4.740 0.002 0.000 0.184 116 N C 1.811 177.323 175.510 0.004 0.000 1.018 116 N CA 1.465 54.517 53.050 0.003 0.000 0.858 116 N CB -0.287 38.188 38.487 -0.021 0.000 0.989 116 N HN 0.529 nan 8.380 nan 0.000 0.426 117 A N 1.098 123.917 122.820 -0.000 0.000 1.933 117 A HA 0.038 4.360 4.320 0.002 0.000 0.218 117 A C 2.385 179.973 177.584 0.007 0.000 1.175 117 A CA 1.793 53.831 52.037 0.002 0.000 0.628 117 A CB -0.634 18.368 19.000 0.004 0.000 0.814 117 A HN 0.319 nan 8.150 nan 0.000 0.444 118 A N 0.002 122.830 122.820 0.014 0.000 1.873 118 A HA -0.037 4.284 4.320 0.002 0.000 0.215 118 A C 2.103 179.692 177.584 0.009 0.000 1.186 118 A CA 1.414 53.459 52.037 0.013 0.000 0.616 118 A CB -0.607 18.404 19.000 0.019 0.000 0.823 118 A HN 0.472 nan 8.150 nan 0.000 0.442 119 I N -0.452 120.129 120.570 0.019 0.000 2.264 119 I HA -0.246 3.926 4.170 0.002 0.000 0.248 119 I C 2.826 178.946 176.117 0.006 0.000 1.111 119 I CA 1.521 62.831 61.300 0.017 0.000 1.382 119 I CB -0.254 37.764 38.000 0.029 0.000 1.060 119 I HN 0.418 nan 8.210 nan 0.000 0.418 120 S N 0.592 116.294 115.700 0.004 0.000 2.370 120 S HA -0.147 4.324 4.470 0.002 0.000 0.226 120 S C 1.948 176.547 174.600 -0.002 0.000 1.033 120 S CA 1.822 60.022 58.200 -0.001 0.000 1.011 120 S CB -0.289 62.910 63.200 -0.003 0.000 0.852 120 S HN 0.402 nan 8.310 nan 0.000 0.457 121 V N -0.668 119.245 119.914 -0.002 0.000 3.541 121 V HA 0.576 4.697 4.120 0.002 0.000 0.267 121 V C 0.819 176.910 176.094 -0.005 0.000 1.213 121 V CA 0.276 62.574 62.300 -0.003 0.000 1.149 121 V CB -1.074 30.748 31.823 -0.002 0.000 0.822 121 V HN 0.511 nan 8.190 nan 0.000 0.462 122 A N 2.882 125.698 122.820 -0.006 0.000 2.395 122 A HA 0.692 5.013 4.320 0.002 0.000 0.286 122 A C 0.493 178.077 177.584 -0.000 0.000 1.193 122 A CA -0.221 51.809 52.037 -0.011 0.000 0.852 122 A CB -0.255 18.737 19.000 -0.013 0.000 1.118 122 A HN 0.905 nan 8.150 nan 0.000 0.524 123 R N 1.328 121.829 120.500 0.001 0.000 2.716 123 R HA 0.705 5.046 4.340 0.002 0.000 0.271 123 R C -0.378 175.931 176.300 0.014 0.000 1.028 123 R CA -0.464 55.643 56.100 0.010 0.000 0.883 123 R CB 0.946 31.249 30.300 0.005 0.000 1.250 123 R HN 0.864 nan 8.270 nan 0.000 0.465 124 A N 0.558 123.391 122.820 0.021 0.000 2.565 124 A HA 0.414 4.736 4.320 0.002 0.000 0.237 124 A C 1.413 179.000 177.584 0.006 0.000 1.053 124 A CA 1.215 53.265 52.037 0.022 0.000 0.755 124 A CB -0.728 18.286 19.000 0.023 0.000 0.980 124 A HN 1.653 nan 8.150 nan 0.000 0.506 125 G N 0.937 109.734 108.800 -0.005 0.000 2.234 125 G HA2 -0.171 3.790 3.960 0.002 0.000 0.235 125 G HA3 -0.171 3.790 3.960 0.002 0.000 0.235 125 G C 0.278 175.168 174.900 -0.017 0.000 0.997 125 G CA 0.077 45.167 45.100 -0.016 0.000 0.623 125 G HN 1.405 nan 8.290 nan 0.000 0.514 126 V N 1.962 121.870 119.914 -0.011 0.000 2.607 126 V HA 0.417 4.538 4.120 0.002 0.000 0.289 126 V C 0.656 176.745 176.094 -0.008 0.000 1.053 126 V CA -0.450 61.846 62.300 -0.008 0.000 0.996 126 V CB 1.585 33.404 31.823 -0.006 0.000 0.995 126 V HN 0.393 nan 8.190 nan 0.000 0.476 127 E N 3.246 123.449 120.200 0.004 0.000 2.331 127 E HA 0.263 4.614 4.350 0.002 0.000 0.272 127 E C 0.855 177.470 176.600 0.026 0.000 1.036 127 E CA -0.398 56.014 56.400 0.019 0.000 0.864 127 E CB 1.535 31.254 29.700 0.031 0.000 1.035 127 E HN 0.512 nan 8.360 nan 0.000 0.408 128 I N 2.826 123.419 120.570 0.038 0.000 2.315 128 I HA -0.363 3.809 4.170 0.002 0.000 0.251 128 I C 2.462 178.590 176.117 0.019 0.000 1.125 128 I CA 1.443 62.740 61.300 -0.006 0.000 1.392 128 I CB -0.418 37.577 38.000 -0.008 0.000 1.065 128 I HN 0.568 nan 8.210 nan 0.000 0.424 129 K N 0.558 120.984 120.400 0.044 0.000 2.160 129 K HA -0.223 4.098 4.320 0.002 0.000 0.206 129 K C 1.550 178.262 176.600 0.187 0.000 1.047 129 K CA 1.382 57.716 56.287 0.078 0.000 0.930 129 K CB -0.349 32.183 32.500 0.053 0.000 0.720 129 K HN 0.284 nan 8.250 nan 0.000 0.450 130 E N 1.292 121.564 120.200 0.119 0.000 2.204 130 E HA -0.055 4.296 4.350 0.002 0.000 0.194 130 E C 2.168 178.805 176.600 0.061 0.000 0.989 130 E CA 0.760 57.213 56.400 0.088 0.000 0.824 130 E CB -0.121 29.605 29.700 0.043 0.000 0.756 130 E HN 0.427 nan 8.360 nan 0.000 0.477 131 L N -0.227 121.019 121.223 0.039 0.000 2.072 131 L HA -0.017 4.325 4.340 0.002 0.000 0.205 131 L C 2.477 179.378 176.870 0.051 0.000 1.079 131 L CA 1.334 56.187 54.840 0.021 0.000 0.752 131 L CB -1.066 40.980 42.059 -0.022 0.000 0.906 131 L HN 0.168 nan 8.230 nan 0.000 0.436 132 G N 0.458 109.302 108.800 0.074 0.000 2.440 132 G HA2 -0.328 3.634 3.960 0.002 0.000 0.218 132 G HA3 -0.328 3.634 3.960 0.002 0.000 0.218 132 G C 1.680 176.663 174.900 0.139 0.000 1.154 132 G CA 1.014 46.174 45.100 0.101 0.000 0.767 132 G HN 0.194 nan 8.290 nan 0.000 0.552 133 K N 1.103 121.613 120.400 0.184 0.000 2.009 133 K HA 0.046 4.367 4.320 0.002 0.000 0.210 133 K C 2.752 179.378 176.600 0.045 0.000 1.049 133 K CA 1.756 58.112 56.287 0.116 0.000 0.929 133 K CB -0.790 31.725 32.500 0.025 0.000 0.714 133 K HN 0.178 nan 8.250 nan 0.000 0.440 134 A N 0.445 123.286 122.820 0.035 0.000 1.933 134 A HA -0.117 4.205 4.320 0.002 0.000 0.218 134 A C 2.301 179.904 177.584 0.032 0.000 1.175 134 A CA 1.789 53.838 52.037 0.020 0.000 0.628 134 A CB -0.693 18.316 19.000 0.015 0.000 0.814 134 A HN 0.374 nan 8.150 nan 0.000 0.444 135 I N -0.889 119.709 120.570 0.047 0.000 2.142 135 I HA -0.253 3.919 4.170 0.002 0.000 0.240 135 I C 2.603 178.759 176.117 0.065 0.000 1.078 135 I CA 1.828 63.161 61.300 0.055 0.000 1.343 135 I CB -0.349 37.691 38.000 0.066 0.000 1.046 135 I HN 0.515 nan 8.210 nan 0.000 0.405 136 E N 1.138 121.383 120.200 0.075 0.000 2.058 136 E HA -0.254 4.097 4.350 0.002 0.000 0.194 136 E C 1.903 178.540 176.600 0.061 0.000 0.997 136 E CA 1.548 57.995 56.400 0.078 0.000 0.801 136 E CB 0.058 29.813 29.700 0.092 0.000 0.746 136 E HN 0.420 nan 8.360 nan 0.000 0.450 137 N N 0.816 119.541 118.700 0.041 0.000 2.223 137 N HA -0.152 4.589 4.740 0.002 0.000 0.185 137 N C 1.548 177.078 175.510 0.034 0.000 1.016 137 N CA 0.940 54.005 53.050 0.024 0.000 0.863 137 N CB -0.200 38.287 38.487 -0.000 0.000 0.983 137 N HN 0.243 nan 8.380 nan 0.000 0.429 138 E N 0.540 120.764 120.200 0.041 0.000 2.107 138 E HA 0.012 4.364 4.350 0.002 0.000 0.191 138 E C 2.111 178.761 176.600 0.083 0.000 0.982 138 E CA 0.380 56.809 56.400 0.048 0.000 0.809 138 E CB 0.008 29.730 29.700 0.036 0.000 0.756 138 E HN 0.445 nan 8.360 nan 0.000 0.459 139 I N 0.702 121.331 120.570 0.098 0.000 2.277 139 I HA -0.178 3.993 4.170 0.002 0.000 0.243 139 I C 2.438 178.651 176.117 0.160 0.000 1.094 139 I CA 0.596 61.989 61.300 0.155 0.000 1.393 139 I CB -0.176 37.908 38.000 0.139 0.000 1.078 139 I HN -0.054 nan 8.210 nan 0.000 0.417 140 R N 1.268 121.825 120.500 0.095 0.000 2.081 140 R HA -0.177 4.165 4.340 0.002 0.000 0.235 140 R C 2.165 178.478 176.300 0.023 0.000 1.131 140 R CA 1.151 57.284 56.100 0.054 0.000 0.960 140 R CB -0.739 29.583 30.300 0.037 0.000 0.856 140 R HN 0.366 nan 8.270 nan 0.000 0.436 141 K N 1.181 121.599 120.400 0.030 0.000 2.152 141 K HA -0.128 4.193 4.320 0.002 0.000 0.206 141 K C 1.516 178.117 176.600 0.001 0.000 1.048 141 K CA 1.370 57.664 56.287 0.011 0.000 0.933 141 K CB 0.071 32.581 32.500 0.018 0.000 0.721 141 K HN 0.066 nan 8.250 nan 0.000 0.447 142 R N -1.007 119.516 120.500 0.038 0.000 2.334 142 R HA 0.095 4.437 4.340 0.002 0.000 0.220 142 R C 0.727 176.867 176.300 -0.266 0.000 0.917 142 R CA 0.477 56.591 56.100 0.023 0.000 1.073 142 R CB 0.596 31.051 30.300 0.258 0.000 1.056 142 R HN 0.451 nan 8.270 nan 0.000 0.506 143 G N 0.392 109.045 108.800 -0.245 0.000 2.143 143 G HA2 -0.288 3.673 3.960 0.002 0.000 0.249 143 G HA3 -0.288 3.673 3.960 0.002 0.000 0.249 143 G C -0.001 174.580 174.900 -0.531 0.000 0.981 143 G CA -0.119 44.739 45.100 -0.403 0.000 0.665 143 G HN 0.237 nan 8.290 nan 0.000 0.528 144 F N -0.041 119.918 119.950 0.014 0.000 2.518 144 F HA 0.738 5.267 4.527 0.002 0.000 0.338 144 F C 0.819 176.630 175.800 0.019 0.000 1.065 144 F CA -0.940 57.069 58.000 0.014 0.000 1.012 144 F CB 1.218 40.230 39.000 0.020 0.000 1.297 144 F HN -0.180 nan 8.300 nan 0.000 0.489 145 K N 2.090 122.634 120.400 0.241 0.000 2.292 145 K HA 0.394 4.715 4.320 0.002 0.000 0.257 145 K C -2.829 173.848 176.600 0.129 0.000 0.940 145 K CA -1.879 54.490 56.287 0.137 0.000 0.811 145 K CB 1.835 34.389 32.500 0.090 0.000 1.120 145 K HN 0.181 nan 8.250 nan 0.000 0.428 146 P HA 0.224 nan 4.420 nan 0.000 0.284 146 P C -0.377 176.975 177.300 0.087 0.000 1.253 146 P CA -0.375 62.792 63.100 0.112 0.000 0.800 146 P CB 0.862 32.626 31.700 0.107 0.000 0.961 147 I N 3.214 123.841 120.570 0.094 0.000 2.517 147 I HA -0.039 4.132 4.170 0.002 0.000 0.285 147 I C 1.956 178.085 176.117 0.020 0.000 1.106 147 I CA -0.209 61.107 61.300 0.026 0.000 1.402 147 I CB 1.114 39.086 38.000 -0.046 0.000 1.399 147 I HN 0.211 nan 8.210 nan 0.000 0.535 148 V N 2.947 122.862 119.914 0.002 0.000 3.217 148 V HA -0.044 4.077 4.120 0.002 0.000 0.264 148 V C 1.201 177.288 176.094 -0.013 0.000 1.135 148 V CA 1.120 63.424 62.300 0.006 0.000 1.142 148 V CB -0.702 31.125 31.823 0.007 0.000 0.754 148 V HN 0.971 nan 8.190 nan 0.000 0.484 149 N N 0.204 118.874 118.700 -0.049 0.000 2.291 149 N HA 0.305 5.046 4.740 0.002 0.000 0.244 149 N C -0.482 174.963 175.510 -0.108 0.000 1.216 149 N CA -0.178 52.834 53.050 -0.063 0.000 0.879 149 N CB 0.784 39.232 38.487 -0.066 0.000 1.167 149 N HN 0.524 nan 8.380 nan 0.000 0.515 150 L N 0.845 121.994 121.223 -0.124 0.000 2.516 150 L HA 0.454 4.795 4.340 0.002 0.000 0.267 150 L C -0.887 175.997 176.870 0.023 0.000 0.957 150 L CA -0.206 54.513 54.840 -0.202 0.000 0.860 150 L CB 1.871 43.547 42.059 -0.639 0.000 1.265 150 L HN 0.352 nan 8.230 nan 0.000 0.403 151 S N 1.757 117.557 115.700 0.166 0.000 2.815 151 S HA 0.655 5.127 4.470 0.002 0.000 0.296 151 S C -0.089 174.711 174.600 0.335 0.000 1.224 151 S CA -0.225 58.146 58.200 0.285 0.000 0.938 151 S CB 1.004 64.313 63.200 0.182 0.000 1.285 151 S HN 0.629 nan 8.310 nan 0.000 0.549 152 G N -0.115 108.841 108.800 0.259 0.000 2.683 152 G HA2 0.549 4.510 3.960 0.002 0.000 0.260 152 G HA3 0.549 4.510 3.960 0.002 0.000 0.260 152 G C -0.469 174.621 174.900 0.317 0.000 1.238 152 G CA 0.188 45.426 45.100 0.230 0.000 0.934 152 G HN 1.491 nan 8.290 nan 0.000 0.534 153 H N -3.040 116.148 119.070 0.197 0.000 3.060 153 H HA 0.509 5.067 4.556 0.002 0.000 0.330 153 H C -0.645 174.743 175.328 0.099 0.000 1.305 153 H CA -1.072 55.077 56.048 0.167 0.000 1.209 153 H CB 1.160 30.962 29.762 0.068 0.000 1.913 153 H HN 0.586 nan 8.280 nan 0.000 0.534 154 K N 2.032 122.414 120.400 -0.029 0.000 2.326 154 K HA 0.394 4.716 4.320 0.002 0.000 0.275 154 K C -0.851 175.563 176.600 -0.310 0.000 1.018 154 K CA -0.340 55.528 56.287 -0.698 0.000 0.962 154 K CB 0.539 32.572 32.500 -0.779 0.000 0.953 154 K HN 0.601 nan 8.250 nan 0.000 0.475 155 I N 3.188 123.546 120.570 -0.352 0.000 2.509 155 I HA 0.281 4.453 4.170 0.002 0.000 0.293 155 I C -0.340 175.716 176.117 -0.102 0.000 1.020 155 I CA -0.645 60.575 61.300 -0.133 0.000 1.088 155 I CB 2.042 39.997 38.000 -0.074 0.000 1.267 155 I HN 0.701 nan 8.210 nan 0.000 0.430 156 E N 3.780 123.960 120.200 -0.034 0.000 2.410 156 E HA 0.410 4.762 4.350 0.002 0.000 0.269 156 E C -0.804 175.797 176.600 0.001 0.000 0.937 156 E CA -1.213 55.187 56.400 -0.000 0.000 0.793 156 E CB 2.161 31.861 29.700 -0.000 0.000 1.314 156 E HN 0.395 nan 8.360 nan 0.000 0.447 157 R N 1.281 121.772 120.500 -0.016 0.000 2.488 157 R HA -0.091 4.250 4.340 0.002 0.000 0.317 157 R C -0.740 175.529 176.300 -0.052 0.000 0.941 157 R CA 0.678 56.667 56.100 -0.185 0.000 1.076 157 R CB -0.251 29.903 30.300 -0.244 0.000 0.917 157 R HN 0.639 nan 8.270 nan 0.000 0.407 158 Y N 0.592 120.821 120.300 -0.119 0.000 4.177 158 Y HA -0.291 4.260 4.550 0.002 0.000 0.227 158 Y C -0.329 175.555 175.900 -0.026 0.000 1.154 158 Y CA 1.499 59.544 58.100 -0.092 0.000 1.887 158 Y CB -1.184 37.228 38.460 -0.081 0.000 1.594 158 Y HN 0.547 nan 8.280 nan 0.000 0.668 159 K N 0.296 120.742 120.400 0.077 0.000 2.723 159 K HA 0.461 4.783 4.320 0.002 0.000 0.229 159 K C 0.123 176.754 176.600 0.052 0.000 1.022 159 K CA -0.521 55.810 56.287 0.075 0.000 1.045 159 K CB 0.407 32.941 32.500 0.057 0.000 1.227 159 K HN 0.040 nan 8.250 nan 0.000 0.516 160 L N 2.577 123.841 121.223 0.067 0.000 2.012 160 L HA 0.025 4.366 4.340 0.002 0.000 0.210 160 L C -0.191 176.582 176.870 -0.162 0.000 1.073 160 L CA 1.958 56.801 54.840 0.007 0.000 0.748 160 L CB -0.258 41.819 42.059 0.031 0.000 0.891 160 L HN 0.728 nan 8.230 nan 0.000 0.431 161 H N -1.197 117.865 119.070 -0.014 0.000 2.632 161 H HA 0.489 5.046 4.556 0.002 0.000 0.258 161 H C 1.056 176.384 175.328 0.000 0.000 1.278 161 H CA 0.243 56.280 56.048 -0.019 0.000 1.352 161 H CB 1.014 30.694 29.762 -0.136 0.000 1.418 161 H HN 0.211 nan 8.280 nan 0.000 0.513 162 A N 2.214 125.070 122.820 0.058 0.000 2.019 162 A HA 0.119 4.440 4.320 0.002 0.000 0.219 162 A C 2.039 179.632 177.584 0.014 0.000 1.164 162 A CA 1.698 53.739 52.037 0.007 0.000 0.644 162 A CB -0.157 18.798 19.000 -0.074 0.000 0.805 162 A HN 0.886 nan 8.150 nan 0.000 0.449 163 G N -1.685 107.140 108.800 0.042 0.000 3.753 163 G HA2 -0.068 3.894 3.960 0.002 0.000 0.196 163 G HA3 -0.068 3.894 3.960 0.002 0.000 0.196 163 G C 0.138 175.061 174.900 0.039 0.000 1.538 163 G CA -0.226 44.894 45.100 0.033 0.000 1.040 163 G HN 0.362 nan 8.290 nan 0.000 0.427 164 I N 3.255 123.825 120.570 -0.000 0.000 2.556 164 I HA 0.445 4.616 4.170 0.002 0.000 0.284 164 I C 1.037 177.240 176.117 0.144 0.000 1.114 164 I CA 0.369 61.672 61.300 0.004 0.000 1.418 164 I CB 1.456 39.346 38.000 -0.183 0.000 1.394 164 I HN 0.487 nan 8.210 nan 0.000 0.552 165 S N 6.468 122.246 115.700 0.131 0.000 2.739 165 S HA 0.734 5.205 4.470 0.002 0.000 0.306 165 S C -0.510 174.159 174.600 0.115 0.000 1.115 165 S CA -0.847 57.459 58.200 0.178 0.000 0.985 165 S CB 1.888 65.174 63.200 0.145 0.000 1.133 165 S HN 0.466 nan 8.310 nan 0.000 0.541 166 I N 1.796 122.433 120.570 0.113 0.000 2.537 166 I HA 0.344 4.516 4.170 0.002 0.000 0.276 166 I C -2.668 173.493 176.117 0.074 0.000 1.063 166 I CA -2.251 59.072 61.300 0.038 0.000 1.144 166 I CB 1.693 39.687 38.000 -0.011 0.000 1.252 166 I HN 0.409 nan 8.210 nan 0.000 0.480 167 P HA 0.092 nan 4.420 nan 0.000 0.270 167 P C -0.212 177.137 177.300 0.081 0.000 1.227 167 P CA 0.129 63.271 63.100 0.070 0.000 0.788 167 P CB 0.560 32.285 31.700 0.042 0.000 0.926 168 N N -0.113 118.643 118.700 0.095 0.000 2.235 168 N HA 0.188 4.929 4.740 0.002 0.000 0.209 168 N C 0.063 175.630 175.510 0.095 0.000 1.122 168 N CA -0.124 52.989 53.050 0.104 0.000 0.845 168 N CB -0.316 38.252 38.487 0.136 0.000 1.004 168 N HN 0.399 nan 8.380 nan 0.000 0.499 169 I N -4.135 116.487 120.570 0.086 0.000 2.969 169 I HA 0.417 4.588 4.170 0.002 0.000 0.307 169 I C -1.124 175.061 176.117 0.113 0.000 1.149 169 I CA -1.449 59.909 61.300 0.097 0.000 1.008 169 I CB 1.381 39.425 38.000 0.073 0.000 1.232 169 I HN -0.162 nan 8.210 nan 0.000 0.435 170 Y N 3.525 123.836 120.300 0.018 0.000 2.436 170 Y HA 0.464 5.015 4.550 0.002 0.000 0.336 170 Y C -0.363 175.541 175.900 0.006 0.000 1.049 170 Y CA -0.048 58.056 58.100 0.008 0.000 1.294 170 Y CB 0.591 39.051 38.460 -0.000 0.000 1.179 170 Y HN 0.490 nan 8.280 nan 0.000 0.520 171 R N 8.493 128.618 120.500 -0.624 0.000 2.388 171 R HA 0.201 4.543 4.340 0.002 0.000 0.314 171 R C -1.999 173.823 176.300 -0.796 0.000 0.959 171 R CA -1.897 53.889 56.100 -0.523 0.000 0.851 171 R CB 1.392 31.571 30.300 -0.202 0.000 1.168 171 R HN 0.552 nan 8.270 nan 0.000 0.472 172 P HA -0.190 nan 4.420 nan 0.000 0.218 172 P C 0.248 177.252 177.300 -0.493 0.000 1.146 172 P CA 1.540 64.248 63.100 -0.654 0.000 0.813 172 P CB 0.253 31.662 31.700 -0.486 0.000 0.778 173 H N -1.484 117.495 119.070 -0.151 0.000 2.529 173 H HA 0.135 4.692 4.556 0.002 0.000 0.277 173 H C 0.002 175.305 175.328 -0.041 0.000 1.004 173 H CA -0.312 55.696 56.048 -0.067 0.000 1.167 173 H CB -0.259 29.478 29.762 -0.041 0.000 1.445 173 H HN 0.010 nan 8.280 nan 0.000 0.554 174 D N 0.597 121.001 120.400 0.006 0.000 2.545 174 D HA 0.002 4.643 4.640 0.002 0.000 0.227 174 D C 0.135 176.475 176.300 0.067 0.000 1.150 174 D CA 0.222 54.248 54.000 0.042 0.000 1.046 174 D CB -0.306 40.494 40.800 0.001 0.000 1.098 174 D HN 0.495 nan 8.370 nan 0.000 0.502 175 N N 0.537 119.295 118.700 0.098 0.000 2.383 175 N HA -0.070 4.672 4.740 0.002 0.000 0.192 175 N C 0.153 175.714 175.510 0.085 0.000 1.141 175 N CA -0.325 52.773 53.050 0.080 0.000 0.851 175 N CB 0.195 38.727 38.487 0.075 0.000 0.976 175 N HN 0.354 nan 8.380 nan 0.000 0.465 176 Y N 1.893 122.211 120.300 0.030 0.000 2.721 176 Y HA 0.014 4.566 4.550 0.003 0.000 0.329 176 Y C -0.111 175.803 175.900 0.023 0.000 1.211 176 Y CA -0.234 57.891 58.100 0.042 0.000 1.512 176 Y CB 0.422 38.922 38.460 0.066 0.000 1.249 176 Y HN -0.248 nan 8.280 nan 0.000 0.549 177 V N 8.547 128.109 119.914 -0.588 0.000 2.383 177 V HA 0.146 4.267 4.120 0.002 0.000 0.275 177 V C 0.148 176.050 176.094 -0.320 0.000 1.036 177 V CA -0.950 61.151 62.300 -0.332 0.000 0.889 177 V CB 0.800 32.480 31.823 -0.238 0.000 0.985 177 V HN 0.643 nan 8.190 nan 0.000 0.459 178 L N 6.050 127.264 121.223 -0.016 0.000 2.490 178 L HA 0.280 4.622 4.340 0.002 0.000 0.274 178 L C 0.432 177.351 176.870 0.080 0.000 1.201 178 L CA 0.269 55.194 54.840 0.141 0.000 0.869 178 L CB 0.055 42.160 42.059 0.077 0.000 1.123 178 L HN 0.754 nan 8.230 nan 0.000 0.484 179 K N 2.093 122.586 120.400 0.154 0.000 2.426 179 K HA 0.398 4.719 4.320 0.002 0.000 0.251 179 K C -0.755 175.911 176.600 0.111 0.000 0.941 179 K CA -1.073 55.268 56.287 0.091 0.000 0.808 179 K CB 1.817 34.353 32.500 0.060 0.000 1.265 179 K HN 0.425 nan 8.250 nan 0.000 0.432 180 E N 1.416 121.658 120.200 0.070 0.000 2.653 180 E HA -0.034 4.318 4.350 0.002 0.000 0.264 180 E C 0.715 177.354 176.600 0.066 0.000 0.949 180 E CA 1.364 57.800 56.400 0.059 0.000 0.953 180 E CB -0.026 29.695 29.700 0.036 0.000 0.925 180 E HN 0.950 nan 8.360 nan 0.000 0.475 181 G N 2.946 111.781 108.800 0.058 0.000 2.268 181 G HA2 -0.254 3.707 3.960 0.002 0.000 0.240 181 G HA3 -0.254 3.707 3.960 0.002 0.000 0.240 181 G C -0.142 174.795 174.900 0.061 0.000 1.010 181 G CA 0.154 45.282 45.100 0.047 0.000 0.618 181 G HN 0.646 nan 8.290 nan 0.000 0.516 182 D N 0.654 121.119 120.400 0.109 0.000 2.455 182 D HA 0.439 5.081 4.640 0.002 0.000 0.241 182 D C 0.373 176.721 176.300 0.080 0.000 1.138 182 D CA 0.367 54.439 54.000 0.120 0.000 0.877 182 D CB 1.638 42.637 40.800 0.331 0.000 1.187 182 D HN 0.234 nan 8.370 nan 0.000 0.451 183 V N 3.970 123.834 119.914 -0.082 0.000 2.378 183 V HA 0.417 4.538 4.120 0.002 0.000 0.288 183 V C -0.414 175.523 176.094 -0.262 0.000 1.016 183 V CA -0.641 61.614 62.300 -0.075 0.000 0.840 183 V CB 0.611 32.401 31.823 -0.056 0.000 0.994 183 V HN 0.325 nan 8.190 nan 0.000 0.431 184 F N 2.354 122.288 119.950 -0.027 0.000 2.563 184 F HA 0.810 5.338 4.527 0.002 0.000 0.316 184 F C 0.313 176.043 175.800 -0.115 0.000 1.076 184 F CA -0.644 57.308 58.000 -0.080 0.000 0.921 184 F CB 2.146 41.120 39.000 -0.043 0.000 1.209 184 F HN 0.506 nan 8.300 nan 0.000 0.462 185 A N 4.004 126.806 122.820 -0.031 0.000 2.303 185 A HA 0.783 5.104 4.320 0.002 0.000 0.320 185 A C -0.841 176.723 177.584 -0.033 0.000 1.192 185 A CA -0.536 51.431 52.037 -0.118 0.000 0.821 185 A CB 0.298 19.040 19.000 -0.429 0.000 1.188 185 A HN 0.683 nan 8.150 nan 0.000 0.492 186 I N 1.920 122.514 120.570 0.040 0.000 2.312 186 I HA 0.294 4.466 4.170 0.002 0.000 0.290 186 I C 0.282 176.426 176.117 0.045 0.000 1.008 186 I CA 0.095 61.426 61.300 0.051 0.000 1.226 186 I CB 1.466 39.501 38.000 0.058 0.000 1.371 186 I HN 0.809 nan 8.210 nan 0.000 0.468 187 E N 8.366 128.603 120.200 0.062 0.000 3.303 187 E HA 0.334 4.686 4.350 0.002 0.000 0.215 187 E C -2.553 174.039 176.600 -0.014 0.000 1.181 187 E CA -1.937 54.472 56.400 0.016 0.000 0.998 187 E CB 1.021 30.811 29.700 0.151 0.000 1.312 187 E HN 0.287 nan 8.360 nan 0.000 0.412 188 P HA 0.087 nan 4.420 nan 0.000 0.271 188 P C -1.145 176.073 177.300 -0.136 0.000 1.220 188 P CA 0.270 63.373 63.100 0.005 0.000 0.768 188 P CB 0.233 31.949 31.700 0.027 0.000 0.848 189 F N 2.315 122.287 119.950 0.037 0.000 2.477 189 F HA 0.624 5.152 4.527 0.002 0.000 0.335 189 F C 0.359 176.165 175.800 0.009 0.000 1.130 189 F CA -0.476 57.530 58.000 0.010 0.000 0.948 189 F CB 1.553 40.547 39.000 -0.009 0.000 1.154 189 F HN 0.219 nan 8.300 nan 0.000 0.439 190 A N 2.309 125.214 122.820 0.141 0.000 2.355 190 A HA 0.866 5.187 4.320 0.002 0.000 0.324 190 A C -0.571 177.025 177.584 0.021 0.000 1.117 190 A CA -0.598 51.480 52.037 0.069 0.000 0.785 190 A CB 1.887 20.878 19.000 -0.016 0.000 1.254 190 A HN 0.629 nan 8.150 nan 0.000 0.453 191 T N 0.176 114.757 114.554 0.045 0.000 2.843 191 T HA 0.489 4.841 4.350 0.002 0.000 0.302 191 T C 0.218 174.991 174.700 0.121 0.000 1.232 191 T CA 0.002 62.115 62.100 0.023 0.000 1.009 191 T CB 0.893 69.774 68.868 0.021 0.000 1.254 191 T HN 1.018 nan 8.240 nan 0.000 0.504 192 I N 0.137 120.763 120.570 0.094 0.000 3.956 192 I HA 0.530 4.702 4.170 0.002 0.000 0.333 192 I C 0.942 177.102 176.117 0.070 0.000 1.302 192 I CA -0.561 60.836 61.300 0.163 0.000 1.122 192 I CB -0.301 37.787 38.000 0.146 0.000 1.013 192 I HN 0.486 nan 8.210 nan 0.000 0.405 193 G N 0.855 109.678 108.800 0.039 0.000 2.630 193 G HA2 0.502 4.464 3.960 0.002 0.000 0.223 193 G HA3 0.502 4.464 3.960 0.002 0.000 0.223 193 G C 1.027 175.939 174.900 0.020 0.000 1.434 193 G CA 0.131 45.240 45.100 0.016 0.000 1.057 193 G HN 0.199 nan 8.290 nan 0.000 0.570 194 A N -1.973 120.852 122.820 0.007 0.000 1.898 194 A HA 0.391 4.712 4.320 0.002 0.000 0.216 194 A C 1.852 179.444 177.584 0.013 0.000 1.181 194 A CA 2.228 54.269 52.037 0.007 0.000 0.620 194 A CB -0.670 18.329 19.000 -0.003 0.000 0.819 194 A HN 2.349 nan 8.150 nan 0.000 0.442 195 G N -1.774 107.031 108.800 0.008 0.000 2.155 195 G HA2 -0.012 3.950 3.960 0.002 0.000 0.135 195 G HA3 -0.012 3.950 3.960 0.002 0.000 0.135 195 G C -0.250 174.644 174.900 -0.009 0.000 1.023 195 G CA 0.293 45.401 45.100 0.013 0.000 0.688 195 G HN 0.939 nan 8.290 nan 0.000 0.499 196 Q N -0.443 119.339 119.800 -0.029 0.000 2.391 196 Q HA 0.654 4.996 4.340 0.002 0.000 0.279 196 Q C -0.481 175.476 176.000 -0.072 0.000 1.028 196 Q CA -0.580 55.193 55.803 -0.051 0.000 0.836 196 Q CB 3.040 31.756 28.738 -0.037 0.000 1.414 196 Q HN 0.985 nan 8.270 nan 0.000 0.397 197 V N 0.376 120.228 119.914 -0.103 0.000 2.881 197 V HA 0.796 4.917 4.120 0.002 0.000 0.316 197 V C -0.510 175.530 176.094 -0.089 0.000 1.070 197 V CA -0.627 61.605 62.300 -0.114 0.000 0.976 197 V CB 1.633 33.345 31.823 -0.185 0.000 1.038 197 V HN 0.810 nan 8.190 nan 0.000 0.446 198 I N 0.819 121.344 120.570 -0.074 0.000 2.730 198 I HA 0.470 4.642 4.170 0.002 0.000 0.298 198 I C -0.236 175.852 176.117 -0.048 0.000 1.089 198 I CA -0.629 60.638 61.300 -0.056 0.000 1.041 198 I CB 2.570 40.544 38.000 -0.043 0.000 1.235 198 I HN 0.738 nan 8.210 nan 0.000 0.423 199 E N 3.914 124.090 120.200 -0.040 0.000 2.289 199 E HA 0.420 4.772 4.350 0.002 0.000 0.278 199 E C -1.003 175.577 176.600 -0.033 0.000 1.032 199 E CA -0.298 56.084 56.400 -0.030 0.000 0.854 199 E CB 1.709 31.389 29.700 -0.034 0.000 1.046 199 E HN 0.380 nan 8.360 nan 0.000 0.409 200 V N 0.607 120.506 119.914 -0.026 0.000 3.049 200 V HA 0.555 4.676 4.120 0.002 0.000 0.309 200 V C -2.828 173.248 176.094 -0.030 0.000 1.148 200 V CA -2.878 59.407 62.300 -0.026 0.000 0.990 200 V CB 1.713 33.528 31.823 -0.013 0.000 1.039 200 V HN 0.433 nan 8.190 nan 0.000 0.430 201 P HA 0.424 nan 4.420 nan 0.000 0.270 201 P C -2.603 174.680 177.300 -0.028 0.000 1.223 201 P CA -0.504 62.560 63.100 -0.059 0.000 0.785 201 P CB -0.163 31.500 31.700 -0.063 0.000 0.923 202 P HA 0.308 nan 4.420 nan 0.000 0.297 202 P C -0.840 176.352 177.300 -0.179 0.000 1.307 202 P CA -0.332 62.683 63.100 -0.141 0.000 0.773 202 P CB 0.515 32.090 31.700 -0.209 0.000 1.265 203 T N 1.089 115.491 114.554 -0.253 0.000 2.770 203 T HA 0.359 4.710 4.350 0.002 0.000 0.297 203 T C 0.682 175.144 174.700 -0.397 0.000 0.997 203 T CA -0.185 61.706 62.100 -0.348 0.000 0.949 203 T CB -0.216 68.415 68.868 -0.393 0.000 0.941 203 T HN 0.199 nan 8.240 nan 0.000 0.457 204 L N 3.136 124.137 121.223 -0.370 0.000 2.731 204 L HA 0.502 4.844 4.340 0.002 0.000 0.240 204 L C 0.048 176.752 176.870 -0.277 0.000 1.120 204 L CA 0.199 54.879 54.840 -0.267 0.000 0.913 204 L CB 0.256 42.156 42.059 -0.265 0.000 1.213 204 L HN 0.484 nan 8.230 nan 0.000 0.515 205 I N -1.245 119.031 120.570 -0.490 0.000 2.582 205 I HA 0.402 4.573 4.170 0.002 0.000 0.292 205 I C -1.121 174.555 176.117 -0.735 0.000 1.066 205 I CA -0.633 60.356 61.300 -0.518 0.000 1.053 205 I CB 2.161 39.882 38.000 -0.465 0.000 1.241 205 I HN -0.184 nan 8.210 nan 0.000 0.421 206 Y N 4.411 124.329 120.300 -0.635 0.000 2.705 206 Y HA 0.755 5.306 4.550 0.002 0.000 0.332 206 Y C -0.324 175.130 175.900 -0.744 0.000 1.157 206 Y CA -0.957 56.777 58.100 -0.611 0.000 1.091 206 Y CB 2.244 40.270 38.460 -0.722 0.000 1.301 206 Y HN 0.399 nan 8.280 nan 0.000 0.488 207 M N 1.364 120.951 119.600 -0.022 0.000 2.307 207 M HA 0.252 4.734 4.480 0.002 0.000 0.279 207 M C -2.134 174.448 176.300 0.470 0.000 1.080 207 M CA -0.701 54.744 55.300 0.240 0.000 0.964 207 M CB 1.256 33.972 32.600 0.192 0.000 1.825 207 M HN 0.719 nan 8.290 nan 0.000 0.489 208 Y N 4.851 125.430 120.300 0.467 0.000 2.632 208 Y HA 0.281 4.832 4.550 0.002 0.000 0.329 208 Y C -0.333 175.698 175.900 0.219 0.000 1.174 208 Y CA 0.813 59.108 58.100 0.325 0.000 1.469 208 Y CB 0.678 39.303 38.460 0.275 0.000 1.242 208 Y HN 0.504 nan 8.280 nan 0.000 0.540 209 V N 5.856 125.656 119.914 -0.190 0.000 3.371 209 V HA 0.295 4.417 4.120 0.002 0.000 0.246 209 V C 0.315 176.160 176.094 -0.414 0.000 1.303 209 V CA 0.310 62.463 62.300 -0.245 0.000 1.156 209 V CB 0.168 31.979 31.823 -0.021 0.000 0.929 209 V HN 0.675 nan 8.190 nan 0.000 0.459 210 R N 0.369 120.612 120.500 -0.429 0.000 2.668 210 R HA 0.323 4.665 4.340 0.002 0.000 0.272 210 R C -1.708 174.557 176.300 -0.057 0.000 1.019 210 R CA -0.543 55.404 56.100 -0.255 0.000 0.894 210 R CB 1.875 32.130 30.300 -0.075 0.000 1.228 210 R HN 0.102 nan 8.270 nan 0.000 0.460 211 D N 3.634 124.062 120.400 0.047 0.000 2.558 211 D HA 0.147 4.789 4.640 0.002 0.000 0.221 211 D C -0.443 175.923 176.300 0.109 0.000 1.143 211 D CA -0.132 53.991 54.000 0.204 0.000 1.010 211 D CB 0.274 41.180 40.800 0.177 0.000 1.068 211 D HN 0.318 nan 8.370 nan 0.000 0.511 212 V N 1.171 121.151 119.914 0.111 0.000 2.612 212 V HA 0.701 4.822 4.120 0.002 0.000 0.301 212 V C -2.308 173.816 176.094 0.051 0.000 1.046 212 V CA -2.139 60.199 62.300 0.064 0.000 0.946 212 V CB 1.139 32.995 31.823 0.056 0.000 1.003 212 V HN 0.144 nan 8.190 nan 0.000 0.459 213 P HA 0.302 nan 4.420 nan 0.000 0.264 213 P C -0.845 176.461 177.300 0.009 0.000 1.193 213 P CA 0.104 63.209 63.100 0.009 0.000 0.763 213 P CB 0.742 32.444 31.700 0.003 0.000 0.810 214 V N 5.385 125.296 119.914 -0.005 0.000 2.409 214 V HA 0.234 4.355 4.120 0.002 0.000 0.290 214 V C 1.052 177.136 176.094 -0.017 0.000 1.017 214 V CA -0.445 61.853 62.300 -0.004 0.000 0.841 214 V CB 1.549 33.370 31.823 -0.004 0.000 1.003 214 V HN 0.409 nan 8.190 nan 0.000 0.426 215 R N 2.649 123.145 120.500 -0.007 0.000 2.057 215 R HA 0.062 4.404 4.340 0.002 0.000 0.229 215 R C 0.698 176.999 176.300 0.003 0.000 1.136 215 R CA 0.555 56.651 56.100 -0.006 0.000 0.952 215 R CB -0.247 30.053 30.300 -0.000 0.000 0.848 215 R HN 0.562 nan 8.270 nan 0.000 0.430 216 V N 2.325 122.247 119.914 0.013 0.000 2.555 216 V HA -0.148 3.974 4.120 0.002 0.000 0.299 216 V C 1.597 177.720 176.094 0.049 0.000 1.012 216 V CA 0.504 62.821 62.300 0.028 0.000 1.180 216 V CB 0.146 31.985 31.823 0.027 0.000 0.887 216 V HN 0.427 nan 8.190 nan 0.000 0.476 217 A N 4.184 127.052 122.820 0.079 0.000 1.873 217 A HA -0.293 4.029 4.320 0.002 0.000 0.218 217 A C 2.148 179.899 177.584 0.279 0.000 1.193 217 A CA 2.299 54.439 52.037 0.173 0.000 0.629 217 A CB -0.496 18.619 19.000 0.192 0.000 0.826 217 A HN 0.909 nan 8.150 nan 0.000 0.447 218 Q N -0.883 119.017 119.800 0.167 0.000 2.084 218 Q HA -0.092 4.250 4.340 0.002 0.000 0.202 218 Q C 2.166 178.243 176.000 0.128 0.000 0.978 218 Q CA 1.726 57.611 55.803 0.138 0.000 0.844 218 Q CB -0.352 28.420 28.738 0.057 0.000 0.898 218 Q HN 0.614 nan 8.270 nan 0.000 0.426 219 A N 0.818 123.687 122.820 0.081 0.000 1.930 219 A HA -0.164 4.157 4.320 0.002 0.000 0.217 219 A C 2.076 179.686 177.584 0.042 0.000 1.175 219 A CA 1.321 53.389 52.037 0.052 0.000 0.627 219 A CB -0.562 18.457 19.000 0.032 0.000 0.815 219 A HN 0.411 nan 8.150 nan 0.000 0.443 220 R N -1.586 118.934 120.500 0.032 0.000 2.081 220 R HA -0.117 4.225 4.340 0.002 0.000 0.235 220 R C 1.734 177.970 176.300 -0.106 0.000 1.131 220 R CA 1.723 57.788 56.100 -0.057 0.000 0.960 220 R CB -0.380 29.848 30.300 -0.120 0.000 0.856 220 R HN 0.477 nan 8.270 nan 0.000 0.436 221 F N 0.329 120.252 119.950 -0.044 0.000 2.186 221 F HA -0.170 4.359 4.527 0.003 0.000 0.299 221 F C 2.106 177.860 175.800 -0.076 0.000 1.090 221 F CA 0.837 58.803 58.000 -0.058 0.000 1.307 221 F CB -0.260 38.711 39.000 -0.048 0.000 1.019 221 F HN 0.094 nan 8.300 nan 0.000 0.489 222 L N -0.314 120.980 121.223 0.118 0.000 2.083 222 L HA -0.176 4.166 4.340 0.002 0.000 0.209 222 L C 2.102 178.943 176.870 -0.049 0.000 1.083 222 L CA 1.454 56.310 54.840 0.025 0.000 0.752 222 L CB -0.827 41.246 42.059 0.024 0.000 0.899 222 L HN 0.141 nan 8.230 nan 0.000 0.433 223 L N -0.335 120.855 121.223 -0.055 0.000 2.056 223 L HA -0.062 4.280 4.340 0.002 0.000 0.207 223 L C 2.517 179.269 176.870 -0.197 0.000 1.078 223 L CA 1.943 56.717 54.840 -0.110 0.000 0.749 223 L CB -0.963 41.051 42.059 -0.074 0.000 0.901 223 L HN 0.286 nan 8.230 nan 0.000 0.433 224 A N -0.651 122.067 122.820 -0.170 0.000 1.902 224 A HA -0.274 4.047 4.320 0.002 0.000 0.217 224 A C 2.459 179.923 177.584 -0.200 0.000 1.181 224 A CA 2.028 53.949 52.037 -0.193 0.000 0.623 224 A CB -0.622 18.271 19.000 -0.178 0.000 0.818 224 A HN 0.490 nan 8.150 nan 0.000 0.443 225 K N -0.266 120.034 120.400 -0.168 0.000 2.026 225 K HA -0.100 4.221 4.320 0.002 0.000 0.208 225 K C 1.882 178.246 176.600 -0.392 0.000 1.048 225 K CA 1.516 57.668 56.287 -0.225 0.000 0.929 225 K CB -0.326 32.079 32.500 -0.157 0.000 0.713 225 K HN 0.503 nan 8.250 nan 0.000 0.439 226 I N 1.402 121.754 120.570 -0.363 0.000 2.099 226 I HA -0.338 3.834 4.170 0.002 0.000 0.239 226 I C 2.229 178.122 176.117 -0.373 0.000 1.066 226 I CA 1.684 62.736 61.300 -0.413 0.000 1.324 226 I CB -0.237 37.579 38.000 -0.307 0.000 1.037 226 I HN 0.175 nan 8.210 nan 0.000 0.401 227 K N 0.124 120.282 120.400 -0.403 0.000 2.152 227 K HA -0.221 4.100 4.320 0.002 0.000 0.206 227 K C 2.241 178.677 176.600 -0.274 0.000 1.048 227 K CA 1.261 57.295 56.287 -0.422 0.000 0.933 227 K CB -0.241 31.919 32.500 -0.567 0.000 0.721 227 K HN 0.254 nan 8.250 nan 0.000 0.447 228 R N 0.890 121.221 120.500 -0.282 0.000 2.073 228 R HA -0.092 4.249 4.340 0.002 0.000 0.229 228 R C 1.469 177.624 176.300 -0.241 0.000 1.120 228 R CA 1.291 57.254 56.100 -0.228 0.000 0.967 228 R CB 0.283 30.459 30.300 -0.206 0.000 0.862 228 R HN 0.110 nan 8.270 nan 0.000 0.436 229 E N -0.938 119.019 120.200 -0.406 0.000 2.340 229 E HA -0.037 4.315 4.350 0.002 0.000 0.198 229 E C 1.087 177.523 176.600 -0.273 0.000 0.961 229 E CA 0.686 56.815 56.400 -0.452 0.000 0.905 229 E CB 0.266 29.516 29.700 -0.750 0.000 0.884 229 E HN 0.437 nan 8.360 nan 0.000 0.491 230 Y N 0.061 120.377 120.300 0.026 0.000 2.483 230 Y HA 0.381 4.933 4.550 0.002 0.000 0.258 230 Y C 1.701 177.696 175.900 0.159 0.000 1.083 230 Y CA -0.051 58.145 58.100 0.160 0.000 1.283 230 Y CB -0.180 38.415 38.460 0.225 0.000 1.178 230 Y HN 0.069 nan 8.280 nan 0.000 0.515 231 G N 1.254 110.145 108.800 0.152 0.000 2.611 231 G HA2 -0.402 3.559 3.960 0.002 0.000 0.301 231 G HA3 -0.402 3.559 3.960 0.002 0.000 0.301 231 G C 1.088 176.191 174.900 0.338 0.000 1.233 231 G CA 1.394 46.569 45.100 0.124 0.000 0.993 231 G HN 0.531 nan 8.290 nan 0.000 0.553 232 T N -0.992 113.739 114.554 0.296 0.000 3.163 232 T HA 0.605 4.957 4.350 0.002 0.000 0.252 232 T C 0.488 175.363 174.700 0.291 0.000 1.056 232 T CA 0.490 62.782 62.100 0.320 0.000 0.947 232 T CB 0.077 69.060 68.868 0.191 0.000 1.016 232 T HN 0.495 nan 8.240 nan 0.000 0.554 233 L N 1.697 123.118 121.223 0.330 0.000 2.343 233 L HA 0.555 4.897 4.340 0.002 0.000 0.275 233 L C -2.390 174.698 176.870 0.362 0.000 1.056 233 L CA -2.447 52.572 54.840 0.299 0.000 0.804 233 L CB 0.806 43.020 42.059 0.259 0.000 1.203 233 L HN -0.118 nan 8.230 nan 0.000 0.440 234 P HA 0.085 nan 4.420 nan 0.000 0.266 234 P C -1.248 176.106 177.300 0.090 0.000 1.193 234 P CA 0.294 63.426 63.100 0.053 0.000 0.770 234 P CB 0.254 31.891 31.700 -0.105 0.000 0.836 235 F N -0.132 119.703 119.950 -0.192 0.000 2.629 235 F HA 0.851 5.380 4.527 0.002 0.000 0.316 235 F C -0.900 174.498 175.800 -0.671 0.000 1.081 235 F CA -1.836 55.791 58.000 -0.622 0.000 0.954 235 F CB 0.886 39.498 39.000 -0.648 0.000 1.337 235 F HN 0.276 nan 8.300 nan 0.000 0.474 236 A N 1.158 123.381 122.820 -0.996 0.000 2.303 236 A HA 0.402 4.724 4.320 0.002 0.000 0.317 236 A C -0.013 177.539 177.584 -0.053 0.000 1.149 236 A CA -0.573 51.098 52.037 -0.610 0.000 0.822 236 A CB 0.245 18.697 19.000 -0.913 0.000 1.131 236 A HN 1.059 nan 8.150 nan 0.000 0.493 237 Y N 1.733 122.038 120.300 0.009 0.000 2.256 237 Y HA -0.232 4.320 4.550 0.002 0.000 0.288 237 Y C 2.299 178.286 175.900 0.144 0.000 1.155 237 Y CA 2.512 60.709 58.100 0.161 0.000 1.203 237 Y CB -0.115 38.426 38.460 0.136 0.000 0.980 237 Y HN 0.806 nan 8.280 nan 0.000 0.530 238 R N -0.678 119.885 120.500 0.106 0.000 2.105 238 R HA -0.202 4.139 4.340 0.002 0.000 0.239 238 R C 1.502 177.939 176.300 0.228 0.000 1.135 238 R CA 1.911 58.093 56.100 0.135 0.000 0.967 238 R CB -0.699 29.713 30.300 0.187 0.000 0.861 238 R HN 0.420 nan 8.270 nan 0.000 0.442 239 W N 0.356 121.690 121.300 0.056 0.000 2.848 239 W HA 0.043 4.704 4.660 0.002 0.000 0.241 239 W C 0.795 177.352 176.519 0.064 0.000 1.289 239 W CA 0.438 57.825 57.345 0.070 0.000 1.396 239 W CB -0.200 29.295 29.460 0.057 0.000 1.138 239 W HN 0.179 nan 8.180 nan 0.000 0.677 240 L N -0.627 120.698 121.223 0.170 0.000 3.184 240 L HA 0.174 4.515 4.340 0.002 0.000 0.283 240 L C 1.632 178.444 176.870 -0.097 0.000 1.218 240 L CA 0.032 54.901 54.840 0.049 0.000 1.028 240 L CB -0.124 41.960 42.059 0.041 0.000 1.400 240 L HN -0.204 nan 8.230 nan 0.000 0.591 241 Q N 0.308 120.033 119.800 -0.125 0.000 2.482 241 Q HA 0.053 4.394 4.340 0.002 0.000 0.209 241 Q C 0.975 176.954 176.000 -0.035 0.000 0.961 241 Q CA 0.515 56.234 55.803 -0.140 0.000 0.945 241 Q CB 0.277 28.954 28.738 -0.102 0.000 1.012 241 Q HN 0.482 nan 8.270 nan 0.000 0.515 242 N N 0.197 118.893 118.700 -0.007 0.000 2.197 242 N HA -0.053 4.688 4.740 0.002 0.000 0.201 242 N C 0.483 175.990 175.510 -0.006 0.000 1.148 242 N CA 0.560 53.612 53.050 0.004 0.000 0.883 242 N CB 0.588 39.085 38.487 0.017 0.000 1.012 242 N HN 0.339 nan 8.380 nan 0.000 0.507 243 D N 0.691 121.084 120.400 -0.012 0.000 2.249 243 D HA -0.035 4.606 4.640 0.002 0.000 0.205 243 D C 1.020 177.305 176.300 -0.024 0.000 0.962 243 D CA 0.727 54.716 54.000 -0.019 0.000 0.860 243 D CB 0.180 40.971 40.800 -0.015 0.000 0.955 243 D HN 0.305 nan 8.370 nan 0.000 0.505 244 M N -3.259 116.329 119.600 -0.020 0.000 2.643 244 M HA 0.551 5.033 4.480 0.002 0.000 0.276 244 M C -3.128 173.171 176.300 -0.002 0.000 1.200 244 M CA -1.951 53.340 55.300 -0.015 0.000 0.863 244 M CB 1.777 34.369 32.600 -0.014 0.000 1.711 244 M HN -0.465 nan 8.290 nan 0.000 0.492 245 P HA 0.026 nan 4.420 nan 0.000 0.266 245 P C 0.181 177.505 177.300 0.039 0.000 1.193 245 P CA 0.202 63.315 63.100 0.021 0.000 0.770 245 P CB 0.538 32.249 31.700 0.017 0.000 0.836 246 E N 2.149 122.387 120.200 0.062 0.000 2.065 246 E HA -0.263 4.089 4.350 0.002 0.000 0.201 246 E C 2.007 178.665 176.600 0.096 0.000 1.016 246 E CA 2.050 58.516 56.400 0.110 0.000 0.818 246 E CB -0.810 28.962 29.700 0.119 0.000 0.749 246 E HN 0.646 nan 8.360 nan 0.000 0.453 247 G N 0.268 109.104 108.800 0.060 0.000 2.491 247 G HA2 -0.335 3.626 3.960 0.002 0.000 0.218 247 G HA3 -0.335 3.626 3.960 0.002 0.000 0.218 247 G C 1.495 176.419 174.900 0.041 0.000 1.180 247 G CA 1.098 46.224 45.100 0.043 0.000 0.774 247 G HN 0.359 nan 8.290 nan 0.000 0.562 248 Q N -0.659 119.162 119.800 0.034 0.000 2.119 248 Q HA -0.014 4.327 4.340 0.002 0.000 0.201 248 Q C 2.520 178.541 176.000 0.036 0.000 0.972 248 Q CA 0.939 56.758 55.803 0.027 0.000 0.847 248 Q CB -0.245 28.503 28.738 0.015 0.000 0.903 248 Q HN 0.412 nan 8.270 nan 0.000 0.433 249 L N 1.369 122.622 121.223 0.051 0.000 2.017 249 L HA -0.188 4.153 4.340 0.002 0.000 0.208 249 L C 1.863 178.796 176.870 0.105 0.000 1.073 249 L CA 1.869 56.749 54.840 0.066 0.000 0.745 249 L CB -0.267 41.826 42.059 0.057 0.000 0.894 249 L HN -0.009 nan 8.230 nan 0.000 0.432 250 K N -0.889 119.590 120.400 0.131 0.000 2.032 250 K HA -0.208 4.114 4.320 0.002 0.000 0.209 250 K C 2.018 178.641 176.600 0.038 0.000 1.048 250 K CA 1.729 58.073 56.287 0.095 0.000 0.927 250 K CB -0.592 31.942 32.500 0.055 0.000 0.712 250 K HN 0.252 nan 8.250 nan 0.000 0.441 251 L N 1.124 122.365 121.223 0.030 0.000 2.083 251 L HA -0.104 4.238 4.340 0.002 0.000 0.209 251 L C 2.173 179.050 176.870 0.011 0.000 1.083 251 L CA 1.763 56.612 54.840 0.015 0.000 0.752 251 L CB -0.687 41.381 42.059 0.015 0.000 0.899 251 L HN 0.139 nan 8.230 nan 0.000 0.433 252 A N -0.390 122.440 122.820 0.017 0.000 1.877 252 A HA -0.167 4.154 4.320 0.002 0.000 0.216 252 A C 2.263 179.843 177.584 -0.007 0.000 1.186 252 A CA 2.042 54.087 52.037 0.013 0.000 0.620 252 A CB -0.907 18.105 19.000 0.019 0.000 0.822 252 A HN 0.508 nan 8.150 nan 0.000 0.443 253 L N -0.888 120.316 121.223 -0.031 0.000 2.056 253 L HA -0.181 4.161 4.340 0.002 0.000 0.207 253 L C 2.594 179.419 176.870 -0.074 0.000 1.078 253 L CA 1.777 56.544 54.840 -0.120 0.000 0.749 253 L CB -0.379 41.530 42.059 -0.250 0.000 0.901 253 L HN 0.372 nan 8.230 nan 0.000 0.433 254 K N 0.110 120.493 120.400 -0.029 0.000 2.057 254 K HA -0.138 4.183 4.320 0.002 0.000 0.207 254 K C 1.940 178.534 176.600 -0.010 0.000 1.049 254 K CA 1.912 58.191 56.287 -0.014 0.000 0.931 254 K CB -0.461 32.033 32.500 -0.010 0.000 0.714 254 K HN 0.106 nan 8.250 nan 0.000 0.440 255 T N 1.279 115.830 114.554 -0.004 0.000 2.746 255 T HA -0.071 4.280 4.350 0.002 0.000 0.267 255 T C 1.654 176.361 174.700 0.012 0.000 1.039 255 T CA 1.498 63.600 62.100 0.004 0.000 1.142 255 T CB -0.183 68.691 68.868 0.010 0.000 0.866 255 T HN 0.133 nan 8.240 nan 0.000 0.444 256 L N 0.542 121.774 121.223 0.016 0.000 2.093 256 L HA -0.072 4.269 4.340 0.002 0.000 0.208 256 L C 2.716 179.616 176.870 0.049 0.000 1.085 256 L CA 1.338 56.204 54.840 0.043 0.000 0.755 256 L CB -0.508 41.585 42.059 0.058 0.000 0.904 256 L HN 0.336 nan 8.230 nan 0.000 0.435 257 E N 0.163 120.376 120.200 0.022 0.000 2.072 257 E HA -0.192 4.159 4.350 0.002 0.000 0.191 257 E C 2.153 178.744 176.600 -0.016 0.000 0.985 257 E CA 0.891 57.291 56.400 -0.000 0.000 0.801 257 E CB 0.087 29.768 29.700 -0.030 0.000 0.750 257 E HN 0.408 nan 8.360 nan 0.000 0.452 258 K N 0.331 120.724 120.400 -0.012 0.000 2.147 258 K HA -0.075 4.247 4.320 0.002 0.000 0.205 258 K C 2.001 178.603 176.600 0.003 0.000 1.049 258 K CA 0.986 57.266 56.287 -0.012 0.000 0.936 258 K CB 0.001 32.495 32.500 -0.010 0.000 0.722 258 K HN 0.025 nan 8.250 nan 0.000 0.446 259 A N 0.374 123.204 122.820 0.018 0.000 2.119 259 A HA 0.124 4.446 4.320 0.002 0.000 0.216 259 A C 1.483 179.091 177.584 0.039 0.000 1.152 259 A CA 1.032 53.086 52.037 0.028 0.000 0.708 259 A CB -0.256 18.766 19.000 0.035 0.000 0.805 259 A HN 0.409 nan 8.150 nan 0.000 0.460 260 G N -2.129 106.699 108.800 0.046 0.000 2.136 260 G HA2 -0.041 3.920 3.960 0.002 0.000 0.242 260 G HA3 -0.041 3.920 3.960 0.002 0.000 0.242 260 G C 0.985 175.941 174.900 0.093 0.000 0.989 260 G CA 0.924 46.063 45.100 0.065 0.000 0.682 260 G HN 1.321 nan 8.290 nan 0.000 0.522 261 A N -0.565 122.327 122.820 0.119 0.000 1.898 261 A HA 0.627 4.948 4.320 0.002 0.000 0.214 261 A C 1.390 179.131 177.584 0.262 0.000 1.183 261 A CA 1.601 53.753 52.037 0.191 0.000 0.622 261 A CB -0.123 19.000 19.000 0.205 0.000 0.824 261 A HN 1.641 nan 8.150 nan 0.000 0.444 262 I N -6.523 114.194 120.570 0.244 0.000 3.002 262 I HA 0.750 4.922 4.170 0.002 0.000 0.310 262 I C -0.943 175.329 176.117 0.258 0.000 1.087 262 I CA -1.237 60.251 61.300 0.314 0.000 1.017 262 I CB 1.921 40.147 38.000 0.377 0.000 1.226 262 I HN 0.066 nan 8.210 nan 0.000 0.443 263 Y N 1.146 121.529 120.300 0.138 0.000 2.425 263 Y HA 0.721 5.273 4.550 0.002 0.000 0.344 263 Y C 0.211 176.074 175.900 -0.062 0.000 0.969 263 Y CA -0.513 57.579 58.100 -0.014 0.000 1.052 263 Y CB 2.206 40.589 38.460 -0.129 0.000 1.215 263 Y HN 0.845 nan 8.280 nan 0.000 0.451 264 G N 3.371 111.965 108.800 -0.343 0.000 2.377 264 G HA2 0.333 4.294 3.960 0.002 0.000 0.299 264 G HA3 0.333 4.294 3.960 0.002 0.000 0.299 264 G C -1.958 172.599 174.900 -0.572 0.000 1.150 264 G CA -0.278 44.536 45.100 -0.476 0.000 0.847 264 G HN 0.611 nan 8.290 nan 0.000 0.501 265 Y N 3.118 123.130 120.300 -0.479 0.000 2.842 265 Y HA 0.298 4.850 4.550 0.002 0.000 0.334 265 Y C -1.732 173.947 175.900 -0.369 0.000 1.019 265 Y CA -1.936 55.931 58.100 -0.387 0.000 1.258 265 Y CB 1.820 39.911 38.460 -0.614 0.000 1.106 265 Y HN 0.396 nan 8.280 nan 0.000 0.545 266 P HA 0.027 nan 4.420 nan 0.000 0.272 266 P C 0.074 177.387 177.300 0.021 0.000 1.240 266 P CA -0.066 62.967 63.100 -0.113 0.000 0.791 266 P CB 1.451 33.082 31.700 -0.115 0.000 0.978 267 V N 1.867 121.793 119.914 0.019 0.000 2.928 267 V HA -0.083 4.038 4.120 0.002 0.000 0.307 267 V C 0.887 177.019 176.094 0.064 0.000 1.105 267 V CA 0.731 63.090 62.300 0.098 0.000 1.223 267 V CB -0.612 31.292 31.823 0.135 0.000 0.930 267 V HN 0.309 nan 8.190 nan 0.000 0.499 268 L N 5.571 126.815 121.223 0.036 0.000 2.333 268 L HA 0.613 4.954 4.340 0.002 0.000 0.280 268 L C -0.119 176.713 176.870 -0.063 0.000 1.004 268 L CA -0.485 54.322 54.840 -0.056 0.000 0.820 268 L CB 1.529 43.475 42.059 -0.188 0.000 1.247 268 L HN 0.774 nan 8.230 nan 0.000 0.416 269 K N 1.586 121.950 120.400 -0.060 0.000 2.435 269 K HA 0.469 4.790 4.320 0.002 0.000 0.251 269 K C -0.740 175.821 176.600 -0.065 0.000 0.954 269 K CA -0.946 55.308 56.287 -0.054 0.000 0.820 269 K CB 2.288 34.770 32.500 -0.030 0.000 1.292 269 K HN 0.194 nan 8.250 nan 0.000 0.436 270 E N 2.556 122.721 120.200 -0.059 0.000 2.417 270 E HA -0.050 4.302 4.350 0.002 0.000 0.261 270 E C 0.681 177.256 176.600 -0.042 0.000 1.000 270 E CA 0.162 56.530 56.400 -0.054 0.000 0.919 270 E CB 0.721 30.394 29.700 -0.044 0.000 0.955 270 E HN 0.785 nan 8.360 nan 0.000 0.455 271 I N 4.238 124.784 120.570 -0.040 0.000 2.423 271 I HA -0.240 3.931 4.170 0.002 0.000 0.254 271 I C 1.889 177.992 176.117 -0.023 0.000 1.151 271 I CA 1.278 62.559 61.300 -0.031 0.000 1.421 271 I CB 0.149 38.132 38.000 -0.029 0.000 1.079 271 I HN 0.331 nan 8.210 nan 0.000 0.431 272 R N 0.806 121.293 120.500 -0.021 0.000 2.586 272 R HA 0.083 4.425 4.340 0.002 0.000 0.336 272 R C 0.017 176.307 176.300 -0.018 0.000 1.060 272 R CA -0.048 56.043 56.100 -0.016 0.000 1.079 272 R CB 0.004 30.298 30.300 -0.010 0.000 1.317 272 R HN 0.336 nan 8.270 nan 0.000 0.568 273 N N 0.079 118.766 118.700 -0.023 0.000 2.721 273 N HA -0.154 4.588 4.740 0.002 0.000 0.249 273 N C -0.329 175.163 175.510 -0.031 0.000 1.072 273 N CA 1.389 54.423 53.050 -0.026 0.000 0.710 273 N CB -1.108 37.367 38.487 -0.019 0.000 0.993 273 N HN 0.489 nan 8.380 nan 0.000 0.547 274 G N 0.002 108.782 108.800 -0.033 0.000 2.395 274 G HA2 0.555 4.516 3.960 0.002 0.000 0.283 274 G HA3 0.555 4.516 3.960 0.002 0.000 0.283 274 G C 0.684 175.539 174.900 -0.074 0.000 1.178 274 G CA -0.637 44.438 45.100 -0.041 0.000 0.837 274 G HN 0.310 nan 8.290 nan 0.000 0.518 275 I N 0.649 121.142 120.570 -0.129 0.000 2.880 275 I HA -0.007 4.164 4.170 0.002 0.000 0.296 275 I C 0.118 176.119 176.117 -0.194 0.000 1.220 275 I CA 0.412 61.572 61.300 -0.233 0.000 1.435 275 I CB 0.713 38.415 38.000 -0.496 0.000 1.339 275 I HN -0.043 nan 8.210 nan 0.000 0.583 276 V N 5.653 125.477 119.914 -0.150 0.000 2.604 276 V HA 0.705 4.826 4.120 0.002 0.000 0.305 276 V C 0.069 176.136 176.094 -0.046 0.000 1.043 276 V CA -0.587 61.680 62.300 -0.054 0.000 0.888 276 V CB 1.662 33.505 31.823 0.035 0.000 0.995 276 V HN 0.862 nan 8.190 nan 0.000 0.429 277 A N 4.071 126.868 122.820 -0.037 0.000 2.350 277 A HA 0.878 5.200 4.320 0.002 0.000 0.324 277 A C -0.761 176.759 177.584 -0.105 0.000 1.118 277 A CA -0.572 51.433 52.037 -0.054 0.000 0.783 277 A CB 1.808 20.789 19.000 -0.031 0.000 1.236 277 A HN 0.784 nan 8.150 nan 0.000 0.457 278 Q N 1.282 120.899 119.800 -0.307 0.000 2.345 278 Q HA 0.701 5.043 4.340 0.002 0.000 0.275 278 Q C -2.284 173.315 176.000 -0.669 0.000 1.063 278 Q CA -0.414 55.076 55.803 -0.521 0.000 0.819 278 Q CB 1.750 30.041 28.738 -0.744 0.000 1.356 278 Q HN 0.623 nan 8.270 nan 0.000 0.418 279 F N 1.089 120.848 119.950 -0.318 0.000 2.591 279 F HA 0.506 5.035 4.527 0.003 0.000 0.309 279 F C -0.542 175.106 175.800 -0.254 0.000 1.098 279 F CA -0.480 57.375 58.000 -0.240 0.000 0.937 279 F CB 2.407 41.297 39.000 -0.183 0.000 1.250 279 F HN 0.595 nan 8.300 nan 0.000 0.447 280 E N 1.894 122.041 120.200 -0.088 0.000 2.363 280 E HA 0.419 4.771 4.350 0.002 0.000 0.281 280 E C -2.085 174.447 176.600 -0.113 0.000 0.953 280 E CA -0.641 55.710 56.400 -0.082 0.000 0.778 280 E CB 1.958 31.624 29.700 -0.057 0.000 1.220 280 E HN 0.860 nan 8.360 nan 0.000 0.431 281 H N 0.448 119.549 119.070 0.051 0.000 2.895 281 H HA 0.434 4.991 4.556 0.002 0.000 0.373 281 H C -1.094 174.256 175.328 0.037 0.000 1.174 281 H CA -0.865 55.212 56.048 0.048 0.000 1.144 281 H CB 2.530 32.317 29.762 0.042 0.000 1.793 281 H HN 0.304 nan 8.280 nan 0.000 0.551 282 T N 3.347 118.015 114.554 0.190 0.000 2.794 282 T HA 0.446 4.798 4.350 0.002 0.000 0.280 282 T C -0.179 174.562 174.700 0.069 0.000 0.987 282 T CA -0.640 61.519 62.100 0.098 0.000 0.993 282 T CB 0.337 69.253 68.868 0.079 0.000 0.939 282 T HN 0.414 nan 8.240 nan 0.000 0.449 283 I N 0.557 121.172 120.570 0.076 0.000 2.957 283 I HA 0.779 4.950 4.170 0.002 0.000 0.310 283 I C -1.090 175.072 176.117 0.074 0.000 1.063 283 I CA -1.490 59.846 61.300 0.059 0.000 1.033 283 I CB 2.144 40.184 38.000 0.067 0.000 1.230 283 I HN 0.616 nan 8.210 nan 0.000 0.447 284 I N 3.901 124.502 120.570 0.052 0.000 2.447 284 I HA 0.441 4.613 4.170 0.002 0.000 0.287 284 I C -0.721 175.435 176.117 0.065 0.000 1.023 284 I CA -0.889 60.443 61.300 0.055 0.000 1.083 284 I CB 1.639 39.647 38.000 0.012 0.000 1.245 284 I HN 0.476 nan 8.210 nan 0.000 0.434 285 V N 7.624 127.602 119.914 0.106 0.000 2.655 285 V HA 0.283 4.405 4.120 0.002 0.000 0.300 285 V C 0.328 176.457 176.094 0.059 0.000 1.044 285 V CA 0.214 62.572 62.300 0.096 0.000 1.095 285 V CB 0.614 32.525 31.823 0.146 0.000 0.952 285 V HN 0.744 nan 8.190 nan 0.000 0.485 286 E N 2.530 122.754 120.200 0.041 0.000 2.368 286 E HA 0.421 4.772 4.350 0.002 0.000 0.257 286 E C 1.175 177.786 176.600 0.019 0.000 1.022 286 E CA -0.126 56.289 56.400 0.025 0.000 0.886 286 E CB 0.875 30.583 29.700 0.013 0.000 1.740 286 E HN 0.278 nan 8.360 nan 0.000 0.456 287 K N 0.193 120.600 120.400 0.012 0.000 2.218 287 K HA -0.118 4.204 4.320 0.002 0.000 0.205 287 K C 0.102 176.706 176.600 0.007 0.000 1.046 287 K CA 2.172 58.464 56.287 0.008 0.000 0.933 287 K CB -0.341 32.161 32.500 0.004 0.000 0.728 287 K HN 0.317 nan 8.250 nan 0.000 0.454 288 D N -0.531 119.873 120.400 0.006 0.000 2.318 288 D HA 0.201 4.843 4.640 0.002 0.000 0.233 288 D C -1.151 175.151 176.300 0.005 0.000 1.348 288 D CA -0.320 53.683 54.000 0.004 0.000 0.983 288 D CB 1.158 41.958 40.800 -0.001 0.000 1.416 288 D HN 0.190 nan 8.370 nan 0.000 0.558 289 S N 0.252 115.959 115.700 0.011 0.000 2.536 289 S HA 0.051 4.522 4.470 0.002 0.000 0.294 289 S C 0.373 174.973 174.600 -0.000 0.000 1.289 289 S CA -0.070 58.139 58.200 0.015 0.000 1.035 289 S CB 0.578 63.791 63.200 0.022 0.000 0.783 289 S HN 0.262 nan 8.310 nan 0.000 0.497 290 V N 3.283 123.196 119.914 -0.003 0.000 2.638 290 V HA 0.389 4.511 4.120 0.002 0.000 0.306 290 V C -0.098 175.976 176.094 -0.034 0.000 1.052 290 V CA -0.681 61.605 62.300 -0.022 0.000 0.885 290 V CB 1.747 33.557 31.823 -0.023 0.000 0.999 290 V HN 0.743 nan 8.190 nan 0.000 0.424 291 I N 3.846 124.373 120.570 -0.071 0.000 2.396 291 I HA 0.113 4.284 4.170 0.002 0.000 0.289 291 I C 1.282 177.338 176.117 -0.101 0.000 1.056 291 I CA 0.047 61.275 61.300 -0.120 0.000 1.365 291 I CB 1.450 39.294 38.000 -0.261 0.000 1.407 291 I HN 0.443 nan 8.210 nan 0.000 0.509 292 V N 4.151 124.030 119.914 -0.059 0.000 2.379 292 V HA -0.163 3.958 4.120 0.002 0.000 0.245 292 V C 1.683 177.762 176.094 -0.026 0.000 1.044 292 V CA 1.823 64.105 62.300 -0.031 0.000 1.036 292 V CB -0.712 31.112 31.823 0.001 0.000 0.664 292 V HN 0.913 nan 8.190 nan 0.000 0.453 293 T N 1.034 115.577 114.554 -0.018 0.000 4.099 293 T HA 0.429 4.781 4.350 0.002 0.000 0.223 293 T C -0.091 174.604 174.700 -0.009 0.000 0.968 293 T CA -0.319 61.808 62.100 0.046 0.000 0.966 293 T CB -0.722 68.281 68.868 0.225 0.000 1.328 293 T HN 0.782 nan 8.240 nan 0.000 0.783 294 Q N -1.343 118.428 119.800 -0.048 0.000 2.687 294 Q HA 0.414 4.755 4.340 0.002 0.000 0.295 294 Q C -1.871 174.112 176.000 -0.028 0.000 0.920 294 Q CA -1.268 54.509 55.803 -0.043 0.000 0.766 294 Q CB 0.602 29.267 28.738 -0.122 0.000 1.467 294 Q HN 0.034 nan 8.270 nan 0.000 0.415 295 D N 1.768 122.158 120.400 -0.016 0.000 2.419 295 D HA 0.124 4.765 4.640 0.002 0.000 0.236 295 D C 0.346 176.632 176.300 -0.024 0.000 1.165 295 D CA 0.384 54.375 54.000 -0.014 0.000 0.882 295 D CB 0.421 41.217 40.800 -0.008 0.000 1.201 295 D HN 0.593 nan 8.370 nan 0.000 0.443 296 M N -0.243 119.345 119.600 -0.020 0.000 2.232 296 M HA 0.375 4.856 4.480 0.002 0.000 0.321 296 M C -0.465 175.822 176.300 -0.022 0.000 1.101 296 M CA 0.080 55.366 55.300 -0.023 0.000 1.181 296 M CB 0.405 32.992 32.600 -0.020 0.000 1.432 296 M HN 0.112 nan 8.290 nan 0.000 0.457 297 I N 1.119 121.675 120.570 -0.024 0.000 2.892 297 I HA 0.397 4.569 4.170 0.002 0.000 0.306 297 I C 0.337 176.444 176.117 -0.018 0.000 1.078 297 I CA -0.580 60.708 61.300 -0.021 0.000 1.032 297 I CB 1.839 39.825 38.000 -0.024 0.000 1.229 297 I HN 0.812 nan 8.210 nan 0.000 0.435 298 N N 2.437 121.128 118.700 -0.015 0.000 2.255 298 N HA 0.111 4.852 4.740 0.002 0.000 0.260 298 N C 0.828 176.331 175.510 -0.013 0.000 1.288 298 N CA 0.370 53.412 53.050 -0.013 0.000 0.894 298 N CB 0.522 39.003 38.487 -0.011 0.000 1.033 298 N HN 0.447 nan 8.380 nan 0.000 0.477 299 K N -0.004 120.389 120.400 -0.011 0.000 2.065 299 K HA 0.031 4.352 4.320 0.002 0.000 0.211 299 K C -0.004 176.591 176.600 -0.009 0.000 1.025 299 K CA 0.249 56.531 56.287 -0.010 0.000 0.948 299 K CB -0.599 31.896 32.500 -0.009 0.000 0.798 299 K HN 0.603 nan 8.250 nan 0.000 0.450 300 S N 1.415 117.110 115.700 -0.008 0.000 3.459 300 S HA -0.157 4.314 4.470 0.002 0.000 0.622 300 S C -0.537 174.059 174.600 -0.007 0.000 0.790 300 S CA 0.610 58.806 58.200 -0.007 0.000 1.329 300 S CB -1.548 61.647 63.200 -0.008 0.000 1.315 300 S HN 0.533 nan 8.310 nan 0.000 0.683 301 T N 0.000 114.551 114.554 -0.006 0.000 3.816 301 T HA 0.000 4.351 4.350 0.002 0.000 0.228 301 T CA 0.000 62.097 62.100 -0.005 0.000 1.349 301 T CB 0.000 68.865 68.868 -0.005 0.000 0.612 301 T HN 0.000 nan 8.240 nan 0.000 0.658