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 1dli_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKIAVAGSGY VGLSLGVLLS LQNEVTIVDI LPSKVDKINN GLSPIQDEYI DATA SEQUENCE EYYLKSKQLS IKATLDSKAA YKEAELVIIA TPTNYNSRIN YFDTQHVETV DATA SEQUENCE IKEVLSVNSH ATLIIKSTIP IGFITEMRQK FQTDRIIFSP EFLRESKALY DATA SEQUENCE DNLYPSRIIV SCEENDSPKV KADAEKFALL LKSAAKKNNV PVLIMGASEA DATA SEQUENCE EAVKLFANTY LALRVAYFNE LDTYAESRKL NSHMIIQGIS YDDRIGMHYN DATA SEQUENCE NPSFGYGGYC LPKDTKQLLA NYNNIPQTLI EAIVSSNNVR KSYIAKQIIN DATA SEQUENCE VLKEQESPVK VVGVYRLIMK SNSDNFRESA IKDVIDILKS KDIKIIIYEP DATA SEQUENCE MLNKLESEDQ SVLVNDLENF KKQANIIVTN RYDNELQDVK NKVYSRDIFG DATA SEQUENCE RD 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 0.000 176.330 176.300 0.050 0.000 1.140 1 M CA 0.000 55.327 55.300 0.045 0.000 0.988 1 M CB 0.000 32.632 32.600 0.054 0.000 1.302 2 K N 4.484 124.917 120.400 0.056 0.000 2.253 2 K HA 0.658 4.979 4.320 0.001 0.000 0.277 2 K C -1.265 175.375 176.600 0.066 0.000 1.053 2 K CA -0.216 56.105 56.287 0.057 0.000 0.892 2 K CB 1.015 33.550 32.500 0.057 0.000 1.102 2 K HN 0.476 nan 8.250 nan 0.000 0.469 3 I N 2.241 122.850 120.570 0.065 0.000 2.433 3 I HA 0.354 4.525 4.170 0.001 0.000 0.292 3 I C -0.352 175.807 176.117 0.070 0.000 1.001 3 I CA -0.818 60.523 61.300 0.069 0.000 1.119 3 I CB 2.022 40.072 38.000 0.084 0.000 1.289 3 I HN 0.564 nan 8.210 nan 0.000 0.438 4 A N 6.213 129.082 122.820 0.081 0.000 2.317 4 A HA 0.806 5.127 4.320 0.001 0.000 0.327 4 A C -0.728 176.921 177.584 0.109 0.000 1.178 4 A CA -0.505 51.604 52.037 0.119 0.000 0.817 4 A CB 1.142 20.280 19.000 0.230 0.000 1.189 4 A HN 0.454 nan 8.150 nan 0.000 0.489 5 V N 2.020 121.998 119.914 0.107 0.000 2.409 5 V HA 0.583 4.703 4.120 0.001 0.000 0.291 5 V C 0.468 176.631 176.094 0.115 0.000 1.020 5 V CA -0.413 61.937 62.300 0.083 0.000 0.848 5 V CB 1.378 33.236 31.823 0.059 0.000 0.990 5 V HN 1.121 nan 8.190 nan 0.000 0.430 6 A N 3.993 126.884 122.820 0.119 0.000 2.316 6 A HA 0.807 5.127 4.320 0.001 0.000 0.311 6 A C 0.638 178.266 177.584 0.073 0.000 1.339 6 A CA 0.388 52.513 52.037 0.147 0.000 0.960 6 A CB -0.151 18.935 19.000 0.143 0.000 1.152 6 A HN 1.921 nan 8.150 nan 0.000 0.547 7 G N 0.478 109.309 108.800 0.051 0.000 3.101 7 G HA2 0.215 4.176 3.960 0.001 0.000 0.672 7 G HA3 0.215 4.176 3.960 0.001 0.000 0.672 7 G C -0.049 174.849 174.900 -0.004 0.000 1.331 7 G CA -0.024 45.085 45.100 0.015 0.000 0.925 7 G HN 1.470 nan 8.290 nan 0.000 0.596 8 S N 1.161 116.840 115.700 -0.035 0.000 2.624 8 S HA 0.574 5.045 4.470 0.001 0.000 0.246 8 S C 1.321 175.858 174.600 -0.105 0.000 1.072 8 S CA 0.970 59.137 58.200 -0.055 0.000 1.045 8 S CB -0.581 62.585 63.200 -0.057 0.000 0.851 8 S HN 1.700 nan 8.310 nan 0.000 0.480 9 G N 0.337 109.075 108.800 -0.103 0.000 2.509 9 G HA2 0.381 4.341 3.960 0.001 0.000 0.269 9 G HA3 0.381 4.341 3.960 0.001 0.000 0.269 9 G C 0.265 175.070 174.900 -0.157 0.000 1.416 9 G CA -0.427 44.558 45.100 -0.191 0.000 1.052 9 G HN 0.391 nan 8.290 nan 0.000 0.542 10 Y N -0.855 119.441 120.300 -0.007 0.000 2.114 10 Y HA -0.187 4.364 4.550 0.001 0.000 0.282 10 Y C 3.002 178.913 175.900 0.018 0.000 1.165 10 Y CA 1.596 59.703 58.100 0.011 0.000 1.148 10 Y CB -0.890 37.584 38.460 0.024 0.000 0.972 10 Y HN 0.059 nan 8.280 nan 0.000 0.504 11 V N -0.603 119.422 119.914 0.184 0.000 2.255 11 V HA -0.184 3.937 4.120 0.001 0.000 0.243 11 V C 2.592 178.725 176.094 0.065 0.000 1.038 11 V CA 1.862 64.228 62.300 0.110 0.000 1.008 11 V CB -1.481 30.399 31.823 0.095 0.000 0.645 11 V HN 0.531 nan 8.190 nan 0.000 0.449 12 G N -0.121 108.707 108.800 0.047 0.000 2.440 12 G HA2 -0.264 3.697 3.960 0.001 0.000 0.218 12 G HA3 -0.264 3.697 3.960 0.001 0.000 0.218 12 G C 1.588 176.501 174.900 0.022 0.000 1.154 12 G CA 1.296 46.414 45.100 0.030 0.000 0.767 12 G HN 0.381 nan 8.290 nan 0.000 0.552 13 L N 1.647 122.874 121.223 0.006 0.000 2.044 13 L HA 0.006 4.346 4.340 0.001 0.000 0.205 13 L C 3.231 180.111 176.870 0.017 0.000 1.075 13 L CA 2.365 57.205 54.840 0.001 0.000 0.747 13 L CB -0.634 41.406 42.059 -0.031 0.000 0.903 13 L HN 0.366 nan 8.230 nan 0.000 0.435 14 S N -1.150 114.568 115.700 0.030 0.000 2.383 14 S HA -0.177 4.294 4.470 0.001 0.000 0.227 14 S C 2.069 176.670 174.600 0.001 0.000 1.026 14 S CA 1.352 59.561 58.200 0.015 0.000 0.981 14 S CB -0.921 62.298 63.200 0.033 0.000 0.818 14 S HN 0.446 nan 8.310 nan 0.000 0.472 15 L N 1.394 122.631 121.223 0.023 0.000 2.027 15 L HA 0.032 4.372 4.340 0.001 0.000 0.206 15 L C 3.072 179.966 176.870 0.041 0.000 1.074 15 L CA 1.280 56.141 54.840 0.034 0.000 0.745 15 L CB -1.373 40.729 42.059 0.072 0.000 0.898 15 L HN 0.538 nan 8.230 nan 0.000 0.433 16 G N -0.404 108.421 108.800 0.042 0.000 2.440 16 G HA2 -0.197 3.764 3.960 0.001 0.000 0.218 16 G HA3 -0.197 3.764 3.960 0.001 0.000 0.218 16 G C 1.599 176.525 174.900 0.043 0.000 1.154 16 G CA 0.922 46.048 45.100 0.045 0.000 0.767 16 G HN 0.184 nan 8.290 nan 0.000 0.552 17 V N 0.641 120.577 119.914 0.035 0.000 2.307 17 V HA -0.102 4.019 4.120 0.001 0.000 0.245 17 V C 2.668 178.795 176.094 0.055 0.000 1.045 17 V CA 1.556 63.889 62.300 0.055 0.000 1.024 17 V CB -0.472 31.380 31.823 0.047 0.000 0.651 17 V HN 0.360 nan 8.190 nan 0.000 0.449 18 L N -0.147 121.073 121.223 -0.004 0.000 2.021 18 L HA -0.203 4.137 4.340 0.001 0.000 0.215 18 L C 2.050 178.933 176.870 0.022 0.000 1.074 18 L CA 2.119 56.947 54.840 -0.021 0.000 0.760 18 L CB -0.403 41.617 42.059 -0.064 0.000 0.889 18 L HN 0.249 nan 8.230 nan 0.000 0.433 19 L N -0.894 120.347 121.223 0.030 0.000 2.558 19 L HA 0.033 4.374 4.340 0.001 0.000 0.225 19 L C 2.115 179.015 176.870 0.050 0.000 1.128 19 L CA 0.705 55.568 54.840 0.038 0.000 0.868 19 L CB -0.460 41.635 42.059 0.061 0.000 1.006 19 L HN 0.425 nan 8.230 nan 0.000 0.454 20 S N -1.012 114.724 115.700 0.060 0.000 2.603 20 S HA 0.067 4.538 4.470 0.001 0.000 0.220 20 S C 1.642 176.276 174.600 0.058 0.000 0.967 20 S CA 0.060 58.294 58.200 0.057 0.000 0.920 20 S CB -0.174 63.061 63.200 0.058 0.000 0.773 20 S HN 0.361 nan 8.310 nan 0.000 0.529 21 L N 0.080 121.344 121.223 0.069 0.000 2.109 21 L HA 0.120 4.461 4.340 0.001 0.000 0.207 21 L C 2.124 179.015 176.870 0.036 0.000 1.086 21 L CA 0.881 55.758 54.840 0.062 0.000 0.760 21 L CB -0.138 41.974 42.059 0.088 0.000 0.910 21 L HN 0.303 nan 8.230 nan 0.000 0.437 22 Q N -1.250 118.569 119.800 0.032 0.000 2.093 22 Q HA 0.310 4.651 4.340 0.001 0.000 0.217 22 Q C -0.645 175.369 176.000 0.024 0.000 0.785 22 Q CA 0.058 55.874 55.803 0.022 0.000 1.038 22 Q CB 0.998 29.745 28.738 0.014 0.000 1.190 22 Q HN 0.348 nan 8.270 nan 0.000 0.468 23 N N 0.406 119.124 118.700 0.031 0.000 2.380 23 N HA 0.215 4.956 4.740 0.001 0.000 0.290 23 N C -0.975 174.556 175.510 0.036 0.000 1.236 23 N CA -0.439 52.633 53.050 0.036 0.000 0.780 23 N CB 1.774 40.289 38.487 0.046 0.000 1.438 23 N HN -0.030 nan 8.380 nan 0.000 0.491 24 E N 1.292 121.514 120.200 0.036 0.000 1.986 24 E HA 0.272 4.622 4.350 0.001 0.000 0.264 24 E C -0.943 175.680 176.600 0.038 0.000 1.023 24 E CA -0.394 56.026 56.400 0.033 0.000 0.834 24 E CB 0.460 30.178 29.700 0.029 0.000 1.111 24 E HN 0.191 nan 8.360 nan 0.000 0.417 25 V N 3.287 123.224 119.914 0.038 0.000 2.567 25 V HA 0.303 4.424 4.120 0.001 0.000 0.289 25 V C 0.217 176.330 176.094 0.032 0.000 1.049 25 V CA -0.287 62.038 62.300 0.042 0.000 0.969 25 V CB 1.886 33.737 31.823 0.046 0.000 0.995 25 V HN 0.570 nan 8.190 nan 0.000 0.471 26 T N 5.841 120.415 114.554 0.034 0.000 2.890 26 T HA 0.566 4.917 4.350 0.001 0.000 0.295 26 T C -0.409 174.305 174.700 0.025 0.000 0.993 26 T CA -0.169 61.942 62.100 0.019 0.000 0.979 26 T CB 0.785 69.657 68.868 0.007 0.000 0.967 26 T HN 0.359 nan 8.240 nan 0.000 0.441 27 I N 3.217 123.795 120.570 0.013 0.000 2.385 27 I HA 0.522 4.692 4.170 0.001 0.000 0.294 27 I C -0.319 175.794 176.117 -0.006 0.000 0.988 27 I CA -0.947 60.362 61.300 0.016 0.000 1.265 27 I CB 1.612 39.618 38.000 0.009 0.000 1.388 27 I HN 0.228 nan 8.210 nan 0.000 0.480 28 V N 5.279 125.196 119.914 0.006 0.000 2.555 28 V HA 0.499 4.620 4.120 0.001 0.000 0.302 28 V C -0.430 175.662 176.094 -0.004 0.000 1.038 28 V CA -0.506 61.779 62.300 -0.025 0.000 0.887 28 V CB 2.076 33.861 31.823 -0.063 0.000 0.991 28 V HN 0.719 nan 8.190 nan 0.000 0.434 29 D N 2.124 122.510 120.400 -0.023 0.000 2.596 29 D HA 0.431 5.072 4.640 0.001 0.000 0.262 29 D C -0.127 176.159 176.300 -0.024 0.000 1.210 29 D CA -0.473 53.515 54.000 -0.021 0.000 0.873 29 D CB 2.704 43.483 40.800 -0.035 0.000 1.408 29 D HN 0.543 nan 8.370 nan 0.000 0.441 30 I N -0.423 120.134 120.570 -0.022 0.000 3.889 30 I HA 0.372 4.543 4.170 0.001 0.000 0.332 30 I C -0.703 175.398 176.117 -0.026 0.000 1.493 30 I CA -0.202 61.088 61.300 -0.017 0.000 1.158 30 I CB 0.021 38.019 38.000 -0.003 0.000 1.117 30 I HN -0.041 nan 8.210 nan 0.000 0.411 31 L N 1.828 123.031 121.223 -0.035 0.000 2.372 31 L HA 0.464 4.805 4.340 0.001 0.000 0.273 31 L C -1.887 174.962 176.870 -0.035 0.000 0.989 31 L CA -1.524 53.294 54.840 -0.037 0.000 0.841 31 L CB 1.918 43.947 42.059 -0.050 0.000 1.225 31 L HN -0.186 nan 8.230 nan 0.000 0.414 32 P HA -0.188 nan 4.420 nan 0.000 0.215 32 P C 1.648 178.930 177.300 -0.030 0.000 1.153 32 P CA 1.415 64.499 63.100 -0.028 0.000 0.853 32 P CB 0.293 31.980 31.700 -0.022 0.000 0.788 33 S N -0.019 115.662 115.700 -0.031 0.000 2.365 33 S HA -0.234 4.237 4.470 0.001 0.000 0.225 33 S C 1.837 176.414 174.600 -0.039 0.000 1.039 33 S CA 1.369 59.550 58.200 -0.033 0.000 1.033 33 S CB -1.114 62.065 63.200 -0.035 0.000 0.887 33 S HN 0.196 nan 8.310 nan 0.000 0.447 34 K N 0.701 121.073 120.400 -0.046 0.000 2.057 34 K HA 0.043 4.363 4.320 0.001 0.000 0.206 34 K C 2.241 178.816 176.600 -0.042 0.000 1.050 34 K CA 1.283 57.538 56.287 -0.053 0.000 0.935 34 K CB -0.525 31.936 32.500 -0.066 0.000 0.715 34 K HN 0.303 nan 8.250 nan 0.000 0.439 35 V N 2.212 122.104 119.914 -0.037 0.000 2.307 35 V HA -0.241 3.879 4.120 0.001 0.000 0.245 35 V C 1.647 177.724 176.094 -0.028 0.000 1.045 35 V CA 1.933 64.214 62.300 -0.032 0.000 1.024 35 V CB -0.456 31.348 31.823 -0.032 0.000 0.651 35 V HN 0.255 nan 8.190 nan 0.000 0.449 36 D N 0.049 120.433 120.400 -0.027 0.000 2.149 36 D HA -0.156 4.484 4.640 0.001 0.000 0.198 36 D C 2.232 178.519 176.300 -0.022 0.000 0.990 36 D CA 1.207 55.193 54.000 -0.023 0.000 0.839 36 D CB -0.221 40.566 40.800 -0.022 0.000 0.948 36 D HN 0.432 nan 8.370 nan 0.000 0.460 37 K N 0.125 120.509 120.400 -0.026 0.000 2.026 37 K HA -0.055 4.266 4.320 0.001 0.000 0.208 37 K C 2.337 178.924 176.600 -0.021 0.000 1.048 37 K CA 0.614 56.886 56.287 -0.025 0.000 0.929 37 K CB -0.088 32.393 32.500 -0.032 0.000 0.713 37 K HN 0.157 nan 8.250 nan 0.000 0.439 38 I N 1.712 122.268 120.570 -0.023 0.000 2.179 38 I HA -0.287 3.884 4.170 0.001 0.000 0.242 38 I C 1.821 177.930 176.117 -0.012 0.000 1.088 38 I CA 1.041 62.331 61.300 -0.016 0.000 1.357 38 I CB -0.292 37.697 38.000 -0.017 0.000 1.051 38 I HN 0.179 nan 8.210 nan 0.000 0.409 39 N N 0.972 119.663 118.700 -0.015 0.000 2.519 39 N HA -0.129 4.611 4.740 0.001 0.000 0.186 39 N C 0.956 176.458 175.510 -0.014 0.000 1.062 39 N CA 0.921 53.963 53.050 -0.014 0.000 0.910 39 N CB -0.289 38.188 38.487 -0.016 0.000 0.958 39 N HN 0.461 nan 8.380 nan 0.000 0.445 40 N N -0.489 118.202 118.700 -0.014 0.000 2.205 40 N HA 0.082 4.822 4.740 0.001 0.000 0.201 40 N C 0.678 176.179 175.510 -0.015 0.000 1.128 40 N CA 0.374 53.415 53.050 -0.015 0.000 0.867 40 N CB 1.201 39.679 38.487 -0.015 0.000 0.996 40 N HN 0.188 nan 8.380 nan 0.000 0.503 41 G N 1.151 109.943 108.800 -0.013 0.000 2.132 41 G HA2 -0.218 3.743 3.960 0.001 0.000 0.228 41 G HA3 -0.218 3.743 3.960 0.001 0.000 0.228 41 G C -0.273 174.622 174.900 -0.008 0.000 1.000 41 G CA -0.166 44.927 45.100 -0.012 0.000 0.693 41 G HN 0.204 nan 8.290 nan 0.000 0.515 42 L N 0.685 121.903 121.223 -0.008 0.000 2.346 42 L HA 0.693 5.034 4.340 0.001 0.000 0.274 42 L C 0.612 177.476 176.870 -0.009 0.000 1.007 42 L CA -0.855 53.981 54.840 -0.007 0.000 0.818 42 L CB 2.085 44.137 42.059 -0.012 0.000 1.284 42 L HN 0.190 nan 8.230 nan 0.000 0.424 43 S N 2.459 118.157 115.700 -0.003 0.000 2.489 43 S HA 0.339 4.810 4.470 0.001 0.000 0.277 43 S C -1.840 172.735 174.600 -0.042 0.000 1.230 43 S CA -1.113 57.078 58.200 -0.015 0.000 1.053 43 S CB 1.016 64.222 63.200 0.010 0.000 0.955 43 S HN 0.379 nan 8.310 nan 0.000 0.488 44 P HA 0.232 nan 4.420 nan 0.000 0.249 44 P C -0.445 176.772 177.300 -0.138 0.000 1.241 44 P CA 0.336 63.377 63.100 -0.098 0.000 0.781 44 P CB -0.382 31.250 31.700 -0.113 0.000 1.088 45 I N -5.860 114.631 120.570 -0.131 0.000 2.827 45 I HA 0.382 4.552 4.170 0.001 0.000 0.298 45 I C -0.795 175.311 176.117 -0.019 0.000 1.235 45 I CA -1.508 59.706 61.300 -0.144 0.000 1.021 45 I CB 1.867 39.642 38.000 -0.375 0.000 1.259 45 I HN -0.423 nan 8.210 nan 0.000 0.427 46 Q N 3.686 123.509 119.800 0.039 0.000 2.262 46 Q HA 0.205 4.545 4.340 0.001 0.000 0.272 46 Q C -1.108 174.968 176.000 0.126 0.000 1.076 46 Q CA 0.625 56.471 55.803 0.071 0.000 0.905 46 Q CB 0.492 29.266 28.738 0.059 0.000 1.182 46 Q HN 0.501 nan 8.270 nan 0.000 0.390 47 D N 2.683 123.155 120.400 0.120 0.000 2.419 47 D HA -0.008 4.632 4.640 0.001 0.000 0.219 47 D C 0.133 176.540 176.300 0.178 0.000 1.349 47 D CA -0.124 53.974 54.000 0.163 0.000 0.964 47 D CB 1.062 41.970 40.800 0.180 0.000 1.463 47 D HN 0.616 nan 8.370 nan 0.000 0.573 48 E N 2.351 122.665 120.200 0.190 0.000 2.065 48 E HA -0.259 4.091 4.350 0.001 0.000 0.201 48 E C 0.793 177.518 176.600 0.209 0.000 1.016 48 E CA 1.710 58.213 56.400 0.171 0.000 0.818 48 E CB 0.147 29.941 29.700 0.157 0.000 0.749 48 E HN 0.547 nan 8.360 nan 0.000 0.453 49 Y N 0.285 120.694 120.300 0.182 0.000 2.200 49 Y HA -0.118 4.432 4.550 0.001 0.000 0.290 49 Y C 2.241 178.270 175.900 0.216 0.000 1.137 49 Y CA 1.062 59.301 58.100 0.232 0.000 1.163 49 Y CB -0.117 38.431 38.460 0.147 0.000 0.988 49 Y HN 0.103 nan 8.280 nan 0.000 0.518 50 I N -0.200 120.529 120.570 0.266 0.000 2.226 50 I HA -0.296 3.875 4.170 0.001 0.000 0.245 50 I C 2.101 178.334 176.117 0.193 0.000 1.100 50 I CA 1.539 62.941 61.300 0.171 0.000 1.374 50 I CB -0.372 37.696 38.000 0.112 0.000 1.057 50 I HN 0.274 nan 8.210 nan 0.000 0.413 51 E N 0.045 120.352 120.200 0.178 0.000 2.058 51 E HA -0.291 4.060 4.350 0.001 0.000 0.194 51 E C 2.095 178.784 176.600 0.148 0.000 0.997 51 E CA 1.681 58.161 56.400 0.133 0.000 0.801 51 E CB -0.259 29.509 29.700 0.114 0.000 0.746 51 E HN 0.492 nan 8.360 nan 0.000 0.450 52 Y N -0.251 120.114 120.300 0.109 0.000 2.242 52 Y HA -0.272 4.278 4.550 0.001 0.000 0.291 52 Y C 1.769 177.753 175.900 0.141 0.000 1.137 52 Y CA 1.442 59.595 58.100 0.087 0.000 1.181 52 Y CB -0.149 38.330 38.460 0.032 0.000 0.989 52 Y HN 0.056 nan 8.280 nan 0.000 0.527 53 Y N -0.127 120.183 120.300 0.015 0.000 2.242 53 Y HA -0.180 4.371 4.550 0.001 0.000 0.291 53 Y C 2.333 178.167 175.900 -0.110 0.000 1.137 53 Y CA 1.413 59.485 58.100 -0.046 0.000 1.181 53 Y CB -0.650 37.874 38.460 0.106 0.000 0.989 53 Y HN 0.122 nan 8.280 nan 0.000 0.527 54 L N -0.097 121.178 121.223 0.087 0.000 2.131 54 L HA -0.236 4.104 4.340 0.001 0.000 0.210 54 L C 2.442 179.278 176.870 -0.056 0.000 1.092 54 L CA 1.738 56.591 54.840 0.021 0.000 0.759 54 L CB -0.339 41.739 42.059 0.032 0.000 0.903 54 L HN 0.160 nan 8.230 nan 0.000 0.435 55 K N -0.757 119.573 120.400 -0.117 0.000 2.166 55 K HA -0.008 4.313 4.320 0.001 0.000 0.201 55 K C 1.580 178.033 176.600 -0.246 0.000 1.052 55 K CA 1.206 57.401 56.287 -0.155 0.000 0.969 55 K CB 0.310 32.731 32.500 -0.131 0.000 0.761 55 K HN 0.091 nan 8.250 nan 0.000 0.459 56 S N 0.135 115.561 115.700 -0.457 0.000 2.603 56 S HA 0.232 4.703 4.470 0.001 0.000 0.232 56 S C -0.259 174.102 174.600 -0.398 0.000 1.016 56 S CA -0.417 57.491 58.200 -0.488 0.000 0.976 56 S CB 0.593 63.323 63.200 -0.784 0.000 0.921 56 S HN 0.086 nan 8.310 nan 0.000 0.516 57 K N 2.635 122.818 120.400 -0.363 0.000 2.139 57 K HA 0.295 4.616 4.320 0.001 0.000 0.243 57 K C 0.001 176.518 176.600 -0.137 0.000 0.983 57 K CA -0.489 55.638 56.287 -0.267 0.000 0.890 57 K CB 0.873 33.162 32.500 -0.351 0.000 1.090 57 K HN 0.343 nan 8.250 nan 0.000 0.445 58 Q N 2.060 121.804 119.800 -0.093 0.000 2.377 58 Q HA 0.406 4.747 4.340 0.001 0.000 0.249 58 Q C -0.789 175.199 176.000 -0.020 0.000 1.005 58 Q CA -0.269 55.504 55.803 -0.050 0.000 0.912 58 Q CB 0.102 28.816 28.738 -0.039 0.000 1.223 58 Q HN 0.324 nan 8.270 nan 0.000 0.459 59 L N 1.978 123.196 121.223 -0.007 0.000 2.346 59 L HA 0.460 4.801 4.340 0.001 0.000 0.276 59 L C 0.063 176.942 176.870 0.015 0.000 1.006 59 L CA -0.997 53.856 54.840 0.021 0.000 0.817 59 L CB 2.077 44.161 42.059 0.041 0.000 1.272 59 L HN 0.612 nan 8.230 nan 0.000 0.421 60 S N 4.434 120.147 115.700 0.022 0.000 3.489 60 S HA 0.489 4.960 4.470 0.001 0.000 0.227 60 S C -0.551 174.062 174.600 0.022 0.000 1.360 60 S CA -0.430 57.780 58.200 0.017 0.000 0.934 60 S CB -0.416 62.795 63.200 0.018 0.000 1.410 60 S HN 0.516 nan 8.310 nan 0.000 0.483 61 I N 4.321 124.902 120.570 0.019 0.000 2.569 61 I HA 0.586 4.756 4.170 0.001 0.000 0.290 61 I C -1.237 174.886 176.117 0.010 0.000 1.088 61 I CA -0.639 60.673 61.300 0.020 0.000 1.047 61 I CB 1.693 39.710 38.000 0.028 0.000 1.237 61 I HN 0.540 nan 8.210 nan 0.000 0.421 62 K N 6.501 126.904 120.400 0.006 0.000 2.508 62 K HA 0.892 5.212 4.320 0.001 0.000 0.260 62 K C -1.948 174.648 176.600 -0.007 0.000 0.949 62 K CA -0.762 55.524 56.287 -0.002 0.000 0.834 62 K CB 2.322 34.819 32.500 -0.005 0.000 1.365 62 K HN 0.520 nan 8.250 nan 0.000 0.437 63 A N 0.828 123.640 122.820 -0.014 0.000 2.322 63 A HA 0.828 5.149 4.320 0.001 0.000 0.327 63 A C -0.763 176.802 177.584 -0.031 0.000 1.134 63 A CA -0.561 51.463 52.037 -0.021 0.000 0.831 63 A CB 1.974 20.961 19.000 -0.021 0.000 1.288 63 A HN 0.825 nan 8.150 nan 0.000 0.472 64 T N -0.720 113.809 114.554 -0.042 0.000 2.775 64 T HA 0.438 4.789 4.350 0.001 0.000 0.320 64 T C -0.753 173.908 174.700 -0.065 0.000 1.597 64 T CA -0.371 61.697 62.100 -0.054 0.000 1.022 64 T CB 0.527 69.356 68.868 -0.066 0.000 1.485 64 T HN 0.429 nan 8.240 nan 0.000 0.494 65 L N 1.255 122.440 121.223 -0.064 0.000 2.664 65 L HA 0.422 4.762 4.340 0.001 0.000 0.233 65 L C 0.822 177.640 176.870 -0.086 0.000 1.113 65 L CA 0.099 54.901 54.840 -0.064 0.000 0.896 65 L CB 0.396 42.430 42.059 -0.043 0.000 1.163 65 L HN 0.548 nan 8.230 nan 0.000 0.497 66 D N -0.503 119.837 120.400 -0.100 0.000 2.608 66 D HA 0.047 4.688 4.640 0.001 0.000 0.224 66 D C 1.267 177.438 176.300 -0.214 0.000 1.123 66 D CA 0.245 54.175 54.000 -0.117 0.000 1.030 66 D CB 0.521 41.269 40.800 -0.086 0.000 1.093 66 D HN -0.024 nan 8.370 nan 0.000 0.497 67 S N 2.138 117.675 115.700 -0.272 0.000 2.378 67 S HA -0.270 4.201 4.470 0.001 0.000 0.229 67 S C 1.734 175.946 174.600 -0.647 0.000 1.052 67 S CA 1.423 59.275 58.200 -0.579 0.000 1.084 67 S CB 0.052 63.065 63.200 -0.312 0.000 0.950 67 S HN 0.532 nan 8.310 nan 0.000 0.440 68 K N 1.294 121.546 120.400 -0.247 0.000 2.026 68 K HA -0.008 4.312 4.320 0.001 0.000 0.208 68 K C 2.397 178.938 176.600 -0.099 0.000 1.048 68 K CA 1.221 57.449 56.287 -0.098 0.000 0.929 68 K CB -0.380 32.107 32.500 -0.022 0.000 0.713 68 K HN 0.357 nan 8.250 nan 0.000 0.439 69 A N 1.329 124.082 122.820 -0.113 0.000 1.978 69 A HA -0.129 4.192 4.320 0.001 0.000 0.220 69 A C 2.305 179.839 177.584 -0.083 0.000 1.170 69 A CA 1.913 53.906 52.037 -0.073 0.000 0.636 69 A CB -0.618 18.342 19.000 -0.066 0.000 0.810 69 A HN 0.354 nan 8.150 nan 0.000 0.448 70 A N -1.408 121.304 122.820 -0.179 0.000 1.878 70 A HA 0.124 4.445 4.320 0.001 0.000 0.213 70 A C 2.016 179.586 177.584 -0.023 0.000 1.192 70 A CA 1.203 53.149 52.037 -0.151 0.000 0.619 70 A CB -0.650 18.188 19.000 -0.272 0.000 0.837 70 A HN 0.495 nan 8.150 nan 0.000 0.446 71 Y N 0.454 120.743 120.300 -0.018 0.000 2.293 71 Y HA -0.089 4.462 4.550 0.001 0.000 0.291 71 Y C 2.243 178.121 175.900 -0.038 0.000 1.137 71 Y CA 1.028 59.106 58.100 -0.036 0.000 1.202 71 Y CB -0.573 37.860 38.460 -0.046 0.000 0.990 71 Y HN 0.430 nan 8.280 nan 0.000 0.537 72 K N 0.725 121.196 120.400 0.120 0.000 2.097 72 K HA -0.183 4.138 4.320 0.001 0.000 0.205 72 K C 1.978 178.638 176.600 0.100 0.000 1.050 72 K CA 1.522 57.859 56.287 0.083 0.000 0.938 72 K CB -0.081 32.456 32.500 0.061 0.000 0.718 72 K HN 0.307 nan 8.250 nan 0.000 0.442 73 E N 0.176 120.427 120.200 0.085 0.000 2.371 73 E HA 0.025 4.376 4.350 0.001 0.000 0.194 73 E C -0.200 176.468 176.600 0.113 0.000 1.012 73 E CA 0.058 56.512 56.400 0.091 0.000 0.860 73 E CB 0.187 29.918 29.700 0.053 0.000 0.811 73 E HN 0.403 nan 8.360 nan 0.000 0.502 74 A N 1.060 123.942 122.820 0.102 0.000 2.425 74 A HA 0.018 4.339 4.320 0.001 0.000 0.242 74 A C 0.598 178.250 177.584 0.114 0.000 1.077 74 A CA 0.014 52.106 52.037 0.092 0.000 0.781 74 A CB 0.419 19.468 19.000 0.082 0.000 1.020 74 A HN 0.253 nan 8.150 nan 0.000 0.494 75 E N 0.076 120.341 120.200 0.109 0.000 2.340 75 E HA 0.252 4.602 4.350 0.001 0.000 0.198 75 E C -0.533 176.099 176.600 0.054 0.000 0.961 75 E CA 0.358 56.841 56.400 0.138 0.000 0.905 75 E CB 0.237 30.009 29.700 0.120 0.000 0.884 75 E HN 0.608 nan 8.360 nan 0.000 0.491 76 L N 0.903 122.140 121.223 0.024 0.000 2.445 76 L HA 0.483 4.824 4.340 0.001 0.000 0.262 76 L C -1.070 175.771 176.870 -0.049 0.000 0.974 76 L CA -1.034 53.789 54.840 -0.028 0.000 0.822 76 L CB 2.712 44.767 42.059 -0.006 0.000 1.339 76 L HN -0.233 nan 8.230 nan 0.000 0.409 77 V N 3.332 123.176 119.914 -0.117 0.000 2.483 77 V HA 0.477 4.598 4.120 0.001 0.000 0.297 77 V C -0.240 175.749 176.094 -0.175 0.000 1.027 77 V CA -0.312 61.913 62.300 -0.125 0.000 0.855 77 V CB 2.193 33.886 31.823 -0.216 0.000 0.995 77 V HN 0.491 nan 8.190 nan 0.000 0.424 78 I N 5.801 126.295 120.570 -0.127 0.000 2.330 78 I HA 0.450 4.621 4.170 0.001 0.000 0.289 78 I C -0.380 175.691 176.117 -0.076 0.000 1.001 78 I CA -0.284 60.928 61.300 -0.147 0.000 1.193 78 I CB 1.388 39.328 38.000 -0.099 0.000 1.345 78 I HN 0.430 nan 8.210 nan 0.000 0.461 79 I N 6.239 126.762 120.570 -0.078 0.000 2.304 79 I HA 0.382 4.552 4.170 0.001 0.000 0.291 79 I C 0.588 176.713 176.117 0.014 0.000 1.018 79 I CA -0.065 61.217 61.300 -0.029 0.000 1.260 79 I CB 1.436 39.415 38.000 -0.034 0.000 1.390 79 I HN 0.678 nan 8.210 nan 0.000 0.475 80 A N 4.533 127.371 122.820 0.029 0.000 2.795 80 A HA 0.341 4.661 4.320 0.001 0.000 0.282 80 A C 0.479 178.090 177.584 0.044 0.000 0.964 80 A CA -0.456 51.606 52.037 0.042 0.000 1.045 80 A CB -0.173 18.851 19.000 0.041 0.000 1.174 80 A HN 0.686 nan 8.150 nan 0.000 0.493 81 T N -1.790 112.791 114.554 0.046 0.000 2.770 81 T HA 0.558 4.909 4.350 0.001 0.000 0.281 81 T C -2.710 172.012 174.700 0.038 0.000 0.981 81 T CA -1.641 60.480 62.100 0.035 0.000 0.955 81 T CB 0.162 69.073 68.868 0.071 0.000 1.060 81 T HN 0.117 nan 8.240 nan 0.000 0.531 82 P HA 0.299 nan 4.420 nan 0.000 0.274 82 P C -0.346 176.989 177.300 0.059 0.000 1.231 82 P CA -0.354 62.773 63.100 0.045 0.000 0.790 82 P CB 0.431 32.085 31.700 -0.078 0.000 0.951 83 T N -1.506 113.035 114.554 -0.022 0.000 3.198 83 T HA 0.324 4.674 4.350 0.001 0.000 0.352 83 T C -0.316 174.061 174.700 -0.538 0.000 1.197 83 T CA -0.974 60.941 62.100 -0.307 0.000 1.427 83 T CB -0.712 67.826 68.868 -0.550 0.000 0.983 83 T HN 0.103 nan 8.240 nan 0.000 0.560 84 N N 1.745 120.351 118.700 -0.157 0.000 2.503 84 N HA 0.214 4.954 4.740 0.001 0.000 0.267 84 N C -0.755 174.742 175.510 -0.022 0.000 1.214 84 N CA -0.493 52.525 53.050 -0.052 0.000 0.959 84 N CB 0.777 39.350 38.487 0.143 0.000 1.142 84 N HN 0.638 nan 8.380 nan 0.000 0.455 85 Y N 1.038 121.368 120.300 0.050 0.000 2.336 85 Y HA 0.143 4.694 4.550 0.001 0.000 0.335 85 Y C 0.017 176.024 175.900 0.177 0.000 1.046 85 Y CA -0.407 57.856 58.100 0.272 0.000 1.198 85 Y CB 0.443 39.067 38.460 0.274 0.000 1.182 85 Y HN 0.400 nan 8.280 nan 0.000 0.502 86 N N 3.947 122.350 118.700 -0.494 0.000 2.469 86 N HA 0.083 4.823 4.740 0.001 0.000 0.253 86 N C 0.079 175.282 175.510 -0.512 0.000 0.970 86 N CA 0.037 52.893 53.050 -0.324 0.000 0.940 86 N CB 1.459 39.867 38.487 -0.132 0.000 1.128 86 N HN 0.856 nan 8.380 nan 0.000 0.503 87 S N 3.681 119.251 115.700 -0.215 0.000 2.400 87 S HA -0.122 4.349 4.470 0.001 0.000 0.232 87 S C 1.681 176.267 174.600 -0.023 0.000 1.025 87 S CA 1.025 59.207 58.200 -0.031 0.000 0.993 87 S CB 0.112 63.377 63.200 0.108 0.000 0.808 87 S HN 0.636 nan 8.310 nan 0.000 0.478 88 R N 1.281 121.761 120.500 -0.035 0.000 2.066 88 R HA 0.061 4.402 4.340 0.001 0.000 0.232 88 R C 2.477 178.766 176.300 -0.018 0.000 1.131 88 R CA 1.613 57.706 56.100 -0.011 0.000 0.955 88 R CB -0.605 29.691 30.300 -0.007 0.000 0.851 88 R HN 0.608 nan 8.270 nan 0.000 0.432 89 I N -1.173 119.369 120.570 -0.046 0.000 3.419 89 I HA 0.041 4.212 4.170 0.001 0.000 0.286 89 I C 0.261 176.377 176.117 -0.001 0.000 1.268 89 I CA 0.347 61.630 61.300 -0.028 0.000 1.414 89 I CB -0.269 37.717 38.000 -0.023 0.000 1.074 89 I HN 0.323 nan 8.210 nan 0.000 0.457 90 N N 0.854 119.527 118.700 -0.045 0.000 2.756 90 N HA -0.287 4.453 4.740 0.001 0.000 0.248 90 N C -1.166 174.462 175.510 0.196 0.000 1.062 90 N CA 0.579 53.673 53.050 0.073 0.000 0.696 90 N CB -1.055 37.520 38.487 0.147 0.000 0.946 90 N HN 0.712 nan 8.380 nan 0.000 0.548 91 Y N -0.714 119.405 120.300 -0.302 0.000 2.810 91 Y HA 0.412 4.963 4.550 0.001 0.000 0.355 91 Y C -1.011 174.857 175.900 -0.052 0.000 1.211 91 Y CA -0.773 57.280 58.100 -0.078 0.000 1.112 91 Y CB 0.342 38.785 38.460 -0.028 0.000 1.383 91 Y HN -0.001 nan 8.280 nan 0.000 0.458 92 F N 2.492 122.376 119.950 -0.111 0.000 2.518 92 F HA 0.149 4.677 4.527 0.001 0.000 0.359 92 F C 0.553 176.366 175.800 0.022 0.000 1.118 92 F CA -0.449 57.510 58.000 -0.068 0.000 1.287 92 F CB 0.319 39.213 39.000 -0.177 0.000 1.132 92 F HN 0.337 nan 8.300 nan 0.000 0.587 93 D N 1.679 122.174 120.400 0.158 0.000 2.380 93 D HA 0.087 4.727 4.640 0.001 0.000 0.230 93 D C 0.718 177.046 176.300 0.047 0.000 1.154 93 D CA -0.176 53.877 54.000 0.087 0.000 0.859 93 D CB 0.539 41.367 40.800 0.046 0.000 1.045 93 D HN 0.548 nan 8.370 nan 0.000 0.495 94 T N 0.545 115.134 114.554 0.057 0.000 3.206 94 T HA -0.044 4.307 4.350 0.001 0.000 0.253 94 T C 1.486 176.218 174.700 0.053 0.000 1.042 94 T CA -0.020 62.077 62.100 -0.004 0.000 0.931 94 T CB -0.208 68.609 68.868 -0.084 0.000 1.029 94 T HN 0.524 nan 8.240 nan 0.000 0.564 95 Q N 0.590 120.368 119.800 -0.037 0.000 2.170 95 Q HA -0.205 4.136 4.340 0.001 0.000 0.203 95 Q C 1.666 177.576 176.000 -0.149 0.000 0.976 95 Q CA 1.402 57.139 55.803 -0.110 0.000 0.858 95 Q CB -0.630 27.961 28.738 -0.244 0.000 0.907 95 Q HN 0.601 nan 8.270 nan 0.000 0.433 96 H N -0.287 118.818 119.070 0.058 0.000 2.502 96 H HA 0.075 4.631 4.556 0.001 0.000 0.283 96 H C 1.968 177.328 175.328 0.054 0.000 1.015 96 H CA 1.152 57.229 56.048 0.048 0.000 1.298 96 H CB 0.519 30.298 29.762 0.027 0.000 1.411 96 H HN 0.177 nan 8.280 nan 0.000 0.556 97 V N 0.770 120.776 119.914 0.154 0.000 2.500 97 V HA -0.111 4.010 4.120 0.001 0.000 0.243 97 V C 2.137 178.324 176.094 0.155 0.000 1.039 97 V CA 1.074 63.461 62.300 0.144 0.000 1.053 97 V CB -0.087 31.826 31.823 0.150 0.000 0.695 97 V HN 0.319 nan 8.190 nan 0.000 0.463 98 E N -0.125 120.208 120.200 0.221 0.000 2.077 98 E HA -0.229 4.122 4.350 0.001 0.000 0.193 98 E C 2.288 178.963 176.600 0.124 0.000 0.989 98 E CA 1.790 58.328 56.400 0.229 0.000 0.800 98 E CB -0.282 29.596 29.700 0.296 0.000 0.746 98 E HN 0.463 nan 8.360 nan 0.000 0.452 99 T N 0.394 115.010 114.554 0.102 0.000 2.746 99 T HA -0.126 4.225 4.350 0.001 0.000 0.267 99 T C 1.955 176.680 174.700 0.042 0.000 1.039 99 T CA 0.971 63.120 62.100 0.080 0.000 1.142 99 T CB -0.052 68.864 68.868 0.079 0.000 0.866 99 T HN -0.046 nan 8.240 nan 0.000 0.444 100 V N 1.124 121.052 119.914 0.023 0.000 2.358 100 V HA -0.082 4.039 4.120 0.001 0.000 0.246 100 V C 2.375 178.341 176.094 -0.213 0.000 1.047 100 V CA 1.395 63.662 62.300 -0.055 0.000 1.035 100 V CB -0.521 31.265 31.823 -0.062 0.000 0.658 100 V HN 0.503 nan 8.190 nan 0.000 0.452 101 I N 0.004 120.434 120.570 -0.233 0.000 2.118 101 I HA -0.340 3.831 4.170 0.001 0.000 0.241 101 I C 2.593 178.406 176.117 -0.506 0.000 1.070 101 I CA 2.101 63.150 61.300 -0.419 0.000 1.327 101 I CB -0.463 37.205 38.000 -0.554 0.000 1.034 101 I HN 0.257 nan 8.210 nan 0.000 0.405 102 K N 0.837 120.979 120.400 -0.430 0.000 2.032 102 K HA -0.256 4.064 4.320 0.001 0.000 0.209 102 K C 2.126 178.671 176.600 -0.093 0.000 1.048 102 K CA 1.797 57.961 56.287 -0.205 0.000 0.927 102 K CB -0.097 32.461 32.500 0.097 0.000 0.712 102 K HN 0.280 nan 8.250 nan 0.000 0.441 103 E N -0.178 119.993 120.200 -0.049 0.000 2.038 103 E HA -0.189 4.162 4.350 0.001 0.000 0.195 103 E C 1.951 178.553 176.600 0.003 0.000 1.000 103 E CA 1.605 58.028 56.400 0.038 0.000 0.803 103 E CB 0.075 29.870 29.700 0.157 0.000 0.750 103 E HN 0.133 nan 8.360 nan 0.000 0.448 104 V N 1.419 121.224 119.914 -0.181 0.000 2.295 104 V HA -0.269 3.852 4.120 0.001 0.000 0.246 104 V C 2.383 178.384 176.094 -0.156 0.000 1.049 104 V CA 1.454 63.607 62.300 -0.245 0.000 1.024 104 V CB -0.438 31.105 31.823 -0.466 0.000 0.648 104 V HN 0.314 nan 8.190 nan 0.000 0.447 105 L N 0.881 121.991 121.223 -0.188 0.000 2.191 105 L HA -0.128 4.213 4.340 0.001 0.000 0.212 105 L C 2.544 179.384 176.870 -0.051 0.000 1.103 105 L CA 1.669 56.428 54.840 -0.135 0.000 0.769 105 L CB -0.615 41.339 42.059 -0.175 0.000 0.908 105 L HN 0.556 nan 8.230 nan 0.000 0.438 106 S N -0.794 114.892 115.700 -0.022 0.000 2.489 106 S HA -0.042 4.429 4.470 0.001 0.000 0.228 106 S C 1.351 175.964 174.600 0.022 0.000 0.995 106 S CA 0.672 58.882 58.200 0.016 0.000 0.934 106 S CB -0.040 63.181 63.200 0.036 0.000 0.771 106 S HN 0.352 nan 8.310 nan 0.000 0.522 107 V N -2.595 117.331 119.914 0.021 0.000 3.330 107 V HA 0.508 4.629 4.120 0.001 0.000 0.309 107 V C -0.185 175.920 176.094 0.019 0.000 1.481 107 V CA -0.581 61.739 62.300 0.034 0.000 1.068 107 V CB -0.382 31.476 31.823 0.059 0.000 0.935 107 V HN 0.338 nan 8.190 nan 0.000 0.453 108 N N 1.198 119.881 118.700 -0.028 0.000 2.454 108 N HA 0.322 5.062 4.740 0.001 0.000 0.291 108 N C 0.284 175.723 175.510 -0.119 0.000 1.079 108 N CA 0.714 53.700 53.050 -0.107 0.000 0.893 108 N CB 2.542 40.911 38.487 -0.197 0.000 1.512 108 N HN 0.346 nan 8.380 nan 0.000 0.497 109 S N 1.701 117.371 115.700 -0.051 0.000 2.578 109 S HA 0.093 4.564 4.470 0.001 0.000 0.231 109 S C 0.677 175.303 174.600 0.044 0.000 0.994 109 S CA 0.123 58.326 58.200 0.004 0.000 0.956 109 S CB -0.339 62.899 63.200 0.062 0.000 0.870 109 S HN 0.803 nan 8.310 nan 0.000 0.494 110 H N -0.501 118.566 119.070 -0.006 0.000 3.067 110 H HA 0.654 5.210 4.556 0.001 0.000 0.241 110 H C 0.762 176.083 175.328 -0.011 0.000 0.961 110 H CA 0.109 56.154 56.048 -0.005 0.000 1.123 110 H CB -0.432 29.331 29.762 0.002 0.000 1.448 110 H HN 0.374 nan 8.280 nan 0.000 0.457 111 A N 1.754 124.283 122.820 -0.486 0.000 2.511 111 A HA 0.336 4.657 4.320 0.001 0.000 0.242 111 A C 0.165 177.661 177.584 -0.146 0.000 1.069 111 A CA 0.276 52.161 52.037 -0.254 0.000 0.763 111 A CB -0.117 18.689 19.000 -0.324 0.000 1.001 111 A HN 0.485 nan 8.150 nan 0.000 0.498 112 T N 2.626 117.127 114.554 -0.089 0.000 2.882 112 T HA 0.474 4.825 4.350 0.001 0.000 0.287 112 T C -0.326 174.293 174.700 -0.135 0.000 0.992 112 T CA -0.062 61.984 62.100 -0.090 0.000 1.076 112 T CB 0.434 69.269 68.868 -0.055 0.000 0.961 112 T HN 0.350 nan 8.240 nan 0.000 0.490 113 L N 3.802 124.937 121.223 -0.146 0.000 2.272 113 L HA 0.517 4.857 4.340 0.001 0.000 0.289 113 L C -0.159 176.610 176.870 -0.169 0.000 1.032 113 L CA -0.069 54.665 54.840 -0.177 0.000 0.810 113 L CB 0.828 42.773 42.059 -0.190 0.000 1.205 113 L HN 0.562 nan 8.230 nan 0.000 0.422 114 I N 4.565 124.993 120.570 -0.238 0.000 2.355 114 I HA 0.379 4.550 4.170 0.001 0.000 0.288 114 I C -0.250 175.754 176.117 -0.188 0.000 0.999 114 I CA -0.387 60.738 61.300 -0.292 0.000 1.163 114 I CB 1.171 38.769 38.000 -0.671 0.000 1.316 114 I HN 0.418 nan 8.210 nan 0.000 0.454 115 I N 7.062 127.616 120.570 -0.028 0.000 2.352 115 I HA 0.184 4.355 4.170 0.001 0.000 0.290 115 I C 1.173 177.358 176.117 0.113 0.000 1.036 115 I CA -0.242 61.118 61.300 0.100 0.000 1.336 115 I CB 0.950 39.115 38.000 0.275 0.000 1.407 115 I HN 0.576 nan 8.210 nan 0.000 0.497 116 K N 2.999 123.428 120.400 0.048 0.000 2.348 116 K HA 0.175 4.496 4.320 0.001 0.000 0.194 116 K C 0.490 177.159 176.600 0.115 0.000 1.052 116 K CA 0.167 56.456 56.287 0.002 0.000 1.004 116 K CB 0.406 32.898 32.500 -0.014 0.000 0.873 116 K HN 0.505 nan 8.250 nan 0.000 0.523 117 S N 1.839 117.628 115.700 0.149 0.000 2.549 117 S HA 0.032 4.502 4.470 0.001 0.000 0.286 117 S C 0.144 174.865 174.600 0.203 0.000 1.314 117 S CA 0.248 58.522 58.200 0.124 0.000 1.062 117 S CB 0.703 63.941 63.200 0.062 0.000 0.865 117 S HN 0.113 nan 8.310 nan 0.000 0.498 118 T N 4.534 119.160 114.554 0.120 0.000 2.853 118 T HA 0.338 4.689 4.350 0.001 0.000 0.298 118 T C 0.476 175.219 174.700 0.071 0.000 0.978 118 T CA 0.039 62.227 62.100 0.146 0.000 1.152 118 T CB -0.542 68.397 68.868 0.117 0.000 0.914 118 T HN 0.521 nan 8.240 nan 0.000 0.539 119 I N 1.546 122.066 120.570 -0.084 0.000 3.206 119 I HA 0.708 4.879 4.170 0.001 0.000 0.313 119 I C -2.958 173.034 176.117 -0.208 0.000 1.103 119 I CA -3.664 57.537 61.300 -0.165 0.000 0.985 119 I CB 1.656 39.413 38.000 -0.404 0.000 1.240 119 I HN 0.260 nan 8.210 nan 0.000 0.464 120 P HA 0.289 nan 4.420 nan 0.000 0.272 120 P C -0.618 176.601 177.300 -0.135 0.000 1.223 120 P CA -0.068 62.847 63.100 -0.307 0.000 0.784 120 P CB 0.524 32.078 31.700 -0.242 0.000 0.923 121 I N 1.509 121.998 120.570 -0.136 0.000 2.533 121 I HA 0.196 4.366 4.170 0.001 0.000 0.284 121 I C 1.490 177.621 176.117 0.024 0.000 1.109 121 I CA 1.027 62.293 61.300 -0.057 0.000 1.412 121 I CB -0.526 37.446 38.000 -0.048 0.000 1.396 121 I HN 0.711 nan 8.210 nan 0.000 0.543 122 G N 4.830 113.657 108.800 0.046 0.000 2.159 122 G HA2 -0.317 3.644 3.960 0.001 0.000 0.227 122 G HA3 -0.317 3.644 3.960 0.001 0.000 0.227 122 G C 0.504 175.476 174.900 0.121 0.000 0.986 122 G CA 0.025 45.168 45.100 0.071 0.000 0.651 122 G HN 0.600 nan 8.290 nan 0.000 0.523 123 F N 1.288 121.222 119.950 -0.026 0.000 2.187 123 F HA 0.217 4.745 4.527 0.001 0.000 0.295 123 F C 2.411 178.215 175.800 0.007 0.000 1.091 123 F CA 1.548 59.548 58.000 0.001 0.000 1.308 123 F CB -0.087 38.898 39.000 -0.024 0.000 1.030 123 F HN 0.148 nan 8.300 nan 0.000 0.487 124 I N 0.071 120.655 120.570 0.023 0.000 2.127 124 I HA -0.298 3.873 4.170 0.001 0.000 0.241 124 I C 2.310 178.377 176.117 -0.084 0.000 1.075 124 I CA 1.809 63.080 61.300 -0.049 0.000 1.334 124 I CB -1.780 36.248 38.000 0.048 0.000 1.040 124 I HN 0.142 nan 8.210 nan 0.000 0.405 125 T N 0.282 114.815 114.554 -0.036 0.000 2.684 125 T HA -0.256 4.095 4.350 0.001 0.000 0.267 125 T C 1.843 176.502 174.700 -0.069 0.000 1.036 125 T CA 1.839 63.919 62.100 -0.033 0.000 1.148 125 T CB -0.253 68.611 68.868 -0.007 0.000 0.863 125 T HN 0.428 nan 8.240 nan 0.000 0.436 126 E N -0.002 120.137 120.200 -0.101 0.000 2.110 126 E HA -0.134 4.217 4.350 0.001 0.000 0.193 126 E C 1.970 178.450 176.600 -0.201 0.000 0.988 126 E CA 0.899 57.221 56.400 -0.131 0.000 0.804 126 E CB -0.022 29.618 29.700 -0.100 0.000 0.745 126 E HN 0.278 nan 8.360 nan 0.000 0.458 127 M N 0.146 119.554 119.600 -0.320 0.000 2.349 127 M HA 0.003 4.483 4.480 0.001 0.000 0.266 127 M C 2.034 178.340 176.300 0.010 0.000 1.076 127 M CA 1.124 56.298 55.300 -0.211 0.000 1.126 127 M CB -0.575 31.782 32.600 -0.404 0.000 1.392 127 M HN 0.082 nan 8.290 nan 0.000 0.440 128 R N -0.192 120.283 120.500 -0.041 0.000 2.090 128 R HA -0.090 4.250 4.340 0.001 0.000 0.228 128 R C 2.243 178.544 176.300 0.002 0.000 1.110 128 R CA 0.894 56.997 56.100 0.005 0.000 0.973 128 R CB -0.017 30.276 30.300 -0.011 0.000 0.869 128 R HN 0.460 nan 8.270 nan 0.000 0.440 129 Q N 0.708 120.485 119.800 -0.038 0.000 2.049 129 Q HA -0.141 4.200 4.340 0.001 0.000 0.198 129 Q C 1.928 177.873 176.000 -0.091 0.000 0.971 129 Q CA 1.097 56.868 55.803 -0.053 0.000 0.833 129 Q CB -0.239 28.462 28.738 -0.061 0.000 0.896 129 Q HN 0.256 nan 8.270 nan 0.000 0.434 130 K N 0.228 120.539 120.400 -0.148 0.000 2.063 130 K HA -0.127 4.194 4.320 0.001 0.000 0.208 130 K C 1.398 177.728 176.600 -0.449 0.000 1.048 130 K CA 1.271 57.365 56.287 -0.322 0.000 0.928 130 K CB -0.031 32.207 32.500 -0.436 0.000 0.713 130 K HN 0.060 nan 8.250 nan 0.000 0.442 131 F N 1.239 121.145 119.950 -0.074 0.000 2.727 131 F HA 0.177 4.705 4.527 0.001 0.000 0.302 131 F C -0.061 175.710 175.800 -0.048 0.000 1.097 131 F CA 0.032 57.996 58.000 -0.059 0.000 1.330 131 F CB 0.191 39.150 39.000 -0.068 0.000 1.084 131 F HN 0.059 nan 8.300 nan 0.000 0.578 132 Q N 1.004 120.841 119.800 0.062 0.000 2.443 132 Q HA -0.227 4.114 4.340 0.001 0.000 0.337 132 Q C 0.103 176.132 176.000 0.048 0.000 1.401 132 Q CA 0.934 56.757 55.803 0.033 0.000 0.943 132 Q CB -1.895 26.849 28.738 0.010 0.000 1.177 132 Q HN 0.349 nan 8.270 nan 0.000 0.394 133 T N -1.202 113.382 114.554 0.051 0.000 2.769 133 T HA 0.368 4.719 4.350 0.001 0.000 0.306 133 T C -0.902 173.808 174.700 0.016 0.000 1.400 133 T CA -0.056 62.062 62.100 0.031 0.000 1.007 133 T CB 1.467 70.352 68.868 0.029 0.000 1.392 133 T HN 0.295 nan 8.240 nan 0.000 0.500 134 D N 0.525 120.928 120.400 0.005 0.000 2.469 134 D HA 0.142 4.782 4.640 0.001 0.000 0.215 134 D C 0.992 177.288 176.300 -0.007 0.000 1.154 134 D CA -0.277 53.725 54.000 0.002 0.000 0.832 134 D CB 0.002 40.806 40.800 0.007 0.000 1.008 134 D HN 0.429 nan 8.370 nan 0.000 0.506 135 R N 0.510 120.998 120.500 -0.020 0.000 2.391 135 R HA 0.282 4.622 4.340 0.001 0.000 0.225 135 R C 0.027 176.291 176.300 -0.060 0.000 1.079 135 R CA 0.247 56.324 56.100 -0.039 0.000 1.147 135 R CB -0.185 30.084 30.300 -0.051 0.000 1.103 135 R HN 0.262 nan 8.270 nan 0.000 0.499 136 I N 1.815 122.359 120.570 -0.044 0.000 2.418 136 I HA 0.373 4.544 4.170 0.001 0.000 0.287 136 I C -0.008 176.109 176.117 0.000 0.000 1.008 136 I CA -0.959 60.313 61.300 -0.046 0.000 1.104 136 I CB 1.525 39.492 38.000 -0.056 0.000 1.264 136 I HN -0.009 nan 8.210 nan 0.000 0.438 137 I N 1.746 122.322 120.570 0.010 0.000 3.145 137 I HA 0.639 4.809 4.170 0.001 0.000 0.313 137 I C -1.679 174.526 176.117 0.146 0.000 1.122 137 I CA -0.860 60.481 61.300 0.068 0.000 0.987 137 I CB 2.647 40.669 38.000 0.036 0.000 1.236 137 I HN 0.367 nan 8.210 nan 0.000 0.453 138 F N 2.236 122.194 119.950 0.014 0.000 2.469 138 F HA 0.700 5.228 4.527 0.001 0.000 0.332 138 F C -0.315 175.507 175.800 0.037 0.000 1.103 138 F CA -0.598 57.417 58.000 0.026 0.000 0.979 138 F CB 1.858 40.896 39.000 0.063 0.000 1.137 138 F HN 0.563 nan 8.300 nan 0.000 0.463 139 S N 8.225 123.483 115.700 -0.735 0.000 2.652 139 S HA 0.464 4.935 4.470 0.001 0.000 0.252 139 S C -3.013 171.009 174.600 -0.963 0.000 1.219 139 S CA -1.510 56.336 58.200 -0.591 0.000 1.151 139 S CB 0.633 63.798 63.200 -0.058 0.000 1.080 139 S HN 0.458 nan 8.310 nan 0.000 0.481 140 P HA 0.091 nan 4.420 nan 0.000 0.266 140 P C -0.482 176.304 177.300 -0.857 0.000 1.193 140 P CA 0.135 62.633 63.100 -1.003 0.000 0.770 140 P CB 0.506 31.831 31.700 -0.624 0.000 0.836 141 E N 1.499 121.291 120.200 -0.680 0.000 2.179 141 E HA 0.370 4.721 4.350 0.001 0.000 0.275 141 E C -0.967 175.243 176.600 -0.649 0.000 0.945 141 E CA -0.514 55.569 56.400 -0.529 0.000 0.792 141 E CB 0.369 29.953 29.700 -0.193 0.000 1.125 141 E HN 0.253 nan 8.360 nan 0.000 0.397 142 F N 3.453 123.410 119.950 0.013 0.000 2.654 142 F HA 0.238 4.766 4.527 0.001 0.000 0.303 142 F C 0.041 175.854 175.800 0.022 0.000 1.099 142 F CA -0.667 57.343 58.000 0.017 0.000 1.270 142 F CB -0.280 38.720 39.000 -0.000 0.000 1.024 142 F HN 0.352 nan 8.300 nan 0.000 0.548 143 L N -0.136 121.158 121.223 0.118 0.000 2.467 143 L HA 0.421 4.762 4.340 0.001 0.000 0.270 143 L C 0.099 177.019 176.870 0.084 0.000 1.205 143 L CA -0.610 54.291 54.840 0.101 0.000 0.828 143 L CB 0.395 42.499 42.059 0.075 0.000 1.101 143 L HN 0.011 nan 8.230 nan 0.000 0.479 144 R N 1.088 121.633 120.500 0.075 0.000 2.532 144 R HA 0.418 4.759 4.340 0.001 0.000 0.295 144 R C -0.518 175.766 176.300 -0.026 0.000 0.968 144 R CA -0.683 55.439 56.100 0.038 0.000 0.916 144 R CB 1.149 31.487 30.300 0.064 0.000 1.124 144 R HN 0.701 nan 8.270 nan 0.000 0.463 145 E N 0.757 120.871 120.200 -0.144 0.000 2.398 145 E HA -0.034 4.317 4.350 0.001 0.000 0.263 145 E C 0.253 176.779 176.600 -0.123 0.000 1.046 145 E CA 0.607 56.811 56.400 -0.326 0.000 0.908 145 E CB 0.725 29.999 29.700 -0.710 0.000 0.963 145 E HN 0.822 nan 8.360 nan 0.000 0.431 146 S N 1.462 117.146 115.700 -0.028 0.000 2.596 146 S HA -0.250 4.221 4.470 0.001 0.000 0.260 146 S C 0.315 174.955 174.600 0.066 0.000 1.282 146 S CA 1.603 59.831 58.200 0.047 0.000 1.357 146 S CB -1.215 61.989 63.200 0.008 0.000 1.674 146 S HN 0.662 nan 8.310 nan 0.000 0.641 147 K N 0.127 120.567 120.400 0.067 0.000 2.932 147 K HA 0.616 4.937 4.320 0.001 0.000 0.194 147 K C 1.455 178.135 176.600 0.133 0.000 1.132 147 K CA 0.292 56.636 56.287 0.095 0.000 1.071 147 K CB 0.636 33.160 32.500 0.039 0.000 0.727 147 K HN 0.346 nan 8.250 nan 0.000 0.441 148 A N 0.941 123.838 122.820 0.129 0.000 1.877 148 A HA -0.151 4.170 4.320 0.001 0.000 0.216 148 A C 1.917 179.543 177.584 0.069 0.000 1.186 148 A CA 1.376 53.485 52.037 0.120 0.000 0.620 148 A CB -0.121 18.994 19.000 0.191 0.000 0.822 148 A HN 0.301 nan 8.150 nan 0.000 0.443 149 L N -2.141 119.114 121.223 0.053 0.000 2.162 149 L HA 0.051 4.392 4.340 0.001 0.000 0.205 149 L C 2.206 178.992 176.870 -0.140 0.000 1.086 149 L CA 1.858 56.665 54.840 -0.056 0.000 0.778 149 L CB -1.014 40.995 42.059 -0.084 0.000 0.928 149 L HN 0.488 nan 8.230 nan 0.000 0.446 150 Y N 0.779 120.925 120.300 -0.256 0.000 2.114 150 Y HA -0.322 4.229 4.550 0.001 0.000 0.282 150 Y C 2.071 177.903 175.900 -0.114 0.000 1.165 150 Y CA 2.361 60.226 58.100 -0.392 0.000 1.148 150 Y CB -0.281 37.920 38.460 -0.431 0.000 0.972 150 Y HN 0.309 nan 8.280 nan 0.000 0.504 151 D N -0.427 120.012 120.400 0.065 0.000 2.310 151 D HA -0.137 4.504 4.640 0.001 0.000 0.212 151 D C 1.474 177.738 176.300 -0.060 0.000 0.965 151 D CA 0.820 54.849 54.000 0.047 0.000 0.879 151 D CB -0.250 40.628 40.800 0.129 0.000 0.921 151 D HN 0.457 nan 8.370 nan 0.000 0.510 152 N N -0.122 118.509 118.700 -0.116 0.000 2.415 152 N HA 0.063 4.804 4.740 0.001 0.000 0.176 152 N C 1.818 177.172 175.510 -0.259 0.000 1.042 152 N CA 0.078 53.043 53.050 -0.142 0.000 0.902 152 N CB 0.404 38.823 38.487 -0.113 0.000 0.986 152 N HN 0.249 nan 8.380 nan 0.000 0.447 153 L N -0.736 120.240 121.223 -0.411 0.000 2.179 153 L HA -0.012 4.328 4.340 0.001 0.000 0.208 153 L C 0.091 176.363 176.870 -0.996 0.000 1.096 153 L CA 0.863 55.288 54.840 -0.691 0.000 0.779 153 L CB -0.024 41.538 42.059 -0.829 0.000 0.922 153 L HN 0.087 nan 8.230 nan 0.000 0.443 154 Y N -0.274 119.778 120.300 -0.413 0.000 2.480 154 Y HA 0.298 4.848 4.550 0.001 0.000 0.356 154 Y C -2.177 173.603 175.900 -0.200 0.000 0.922 154 Y CA -2.747 55.152 58.100 -0.335 0.000 1.146 154 Y CB -0.214 37.936 38.460 -0.517 0.000 1.185 154 Y HN -0.030 nan 8.280 nan 0.000 0.624 155 P HA 0.070 nan 4.420 nan 0.000 0.275 155 P C 0.707 177.999 177.300 -0.014 0.000 1.228 155 P CA 0.191 63.283 63.100 -0.013 0.000 0.786 155 P CB 2.160 33.847 31.700 -0.021 0.000 0.927 156 S N 2.580 118.267 115.700 -0.021 0.000 2.368 156 S HA -0.088 4.382 4.470 0.001 0.000 0.224 156 S C 1.046 175.593 174.600 -0.088 0.000 1.029 156 S CA 0.459 58.614 58.200 -0.076 0.000 0.988 156 S CB -0.383 62.729 63.200 -0.147 0.000 0.838 156 S HN 0.726 nan 8.310 nan 0.000 0.462 157 R N 0.208 120.667 120.500 -0.069 0.000 2.741 157 R HA 0.574 4.915 4.340 0.001 0.000 0.276 157 R C -2.232 174.097 176.300 0.050 0.000 1.028 157 R CA -0.895 55.178 56.100 -0.044 0.000 0.865 157 R CB 0.082 30.322 30.300 -0.101 0.000 1.268 157 R HN 0.293 nan 8.270 nan 0.000 0.475 158 I N 1.548 122.141 120.570 0.038 0.000 2.466 158 I HA 0.507 4.678 4.170 0.001 0.000 0.289 158 I C -0.390 175.768 176.117 0.067 0.000 1.026 158 I CA -0.874 60.457 61.300 0.053 0.000 1.078 158 I CB 1.988 39.967 38.000 -0.035 0.000 1.249 158 I HN 0.398 nan 8.210 nan 0.000 0.429 159 I N 6.704 127.335 120.570 0.102 0.000 2.466 159 I HA 0.542 4.712 4.170 0.001 0.000 0.289 159 I C -1.000 175.134 176.117 0.028 0.000 1.026 159 I CA -0.841 60.508 61.300 0.083 0.000 1.078 159 I CB 2.201 40.295 38.000 0.157 0.000 1.249 159 I HN 0.144 nan 8.210 nan 0.000 0.429 160 V N 4.227 124.172 119.914 0.051 0.000 2.760 160 V HA 0.449 4.570 4.120 0.001 0.000 0.309 160 V C 0.004 176.143 176.094 0.076 0.000 1.077 160 V CA -0.615 61.727 62.300 0.071 0.000 0.910 160 V CB 2.166 34.073 31.823 0.140 0.000 1.008 160 V HN 0.866 nan 8.190 nan 0.000 0.424 161 S N 2.768 118.520 115.700 0.087 0.000 2.687 161 S HA 0.882 5.353 4.470 0.001 0.000 0.283 161 S C -0.272 174.378 174.600 0.083 0.000 1.170 161 S CA -0.212 58.052 58.200 0.106 0.000 1.008 161 S CB 1.760 65.059 63.200 0.165 0.000 1.026 161 S HN 2.066 nan 8.310 nan 0.000 0.541 162 C N 0.110 119.453 119.300 0.073 0.000 3.268 162 C HA 0.634 5.094 4.460 0.001 0.000 0.374 162 C C -1.427 173.591 174.990 0.048 0.000 1.126 162 C CA -0.786 58.265 59.018 0.054 0.000 1.162 162 C CB 0.356 28.124 27.740 0.047 0.000 1.503 162 C HN 0.928 nan 8.230 nan 0.000 0.538 163 E N 1.426 121.649 120.200 0.038 0.000 2.250 163 E HA 0.317 4.667 4.350 0.001 0.000 0.269 163 E C 0.757 177.373 176.600 0.025 0.000 1.018 163 E CA -0.414 56.005 56.400 0.032 0.000 0.873 163 E CB 1.652 31.369 29.700 0.028 0.000 1.134 163 E HN 0.892 nan 8.360 nan 0.000 0.403 164 E N 1.914 122.127 120.200 0.022 0.000 2.130 164 E HA -0.212 4.138 4.350 0.001 0.000 0.196 164 E C 0.201 176.810 176.600 0.015 0.000 0.998 164 E CA 1.729 58.139 56.400 0.018 0.000 0.806 164 E CB -0.101 29.608 29.700 0.015 0.000 0.738 164 E HN 0.472 nan 8.360 nan 0.000 0.459 165 N N 0.644 119.352 118.700 0.014 0.000 2.327 165 N HA 0.070 4.811 4.740 0.001 0.000 0.231 165 N C -0.875 174.642 175.510 0.013 0.000 1.130 165 N CA -0.345 52.712 53.050 0.012 0.000 0.845 165 N CB 0.410 38.903 38.487 0.010 0.000 1.073 165 N HN 0.073 nan 8.380 nan 0.000 0.496 166 D N 0.495 120.904 120.400 0.015 0.000 2.329 166 D HA 0.047 4.688 4.640 0.001 0.000 0.246 166 D C 0.491 176.799 176.300 0.015 0.000 1.111 166 D CA -0.090 53.920 54.000 0.016 0.000 0.941 166 D CB 0.899 41.710 40.800 0.019 0.000 1.169 166 D HN 0.180 nan 8.370 nan 0.000 0.441 167 S N 0.718 116.426 115.700 0.014 0.000 2.579 167 S HA 0.149 4.619 4.470 0.001 0.000 0.275 167 S C -1.855 172.755 174.600 0.017 0.000 1.345 167 S CA -0.873 57.336 58.200 0.014 0.000 1.031 167 S CB 1.306 64.515 63.200 0.014 0.000 0.892 167 S HN 0.151 nan 8.310 nan 0.000 0.529 168 P HA -0.100 nan 4.420 nan 0.000 0.218 168 P C 1.387 178.699 177.300 0.021 0.000 1.148 168 P CA 1.163 64.274 63.100 0.017 0.000 0.822 168 P CB 0.071 31.780 31.700 0.015 0.000 0.784 169 K N -0.101 120.313 120.400 0.022 0.000 2.025 169 K HA -0.075 4.246 4.320 0.001 0.000 0.207 169 K C 1.766 178.382 176.600 0.027 0.000 1.049 169 K CA 1.454 57.757 56.287 0.027 0.000 0.933 169 K CB -1.221 31.298 32.500 0.031 0.000 0.714 169 K HN -0.121 nan 8.250 nan 0.000 0.438 170 V N 1.467 121.393 119.914 0.021 0.000 2.515 170 V HA -0.195 3.926 4.120 0.001 0.000 0.250 170 V C 2.145 178.254 176.094 0.026 0.000 1.058 170 V CA 1.838 64.149 62.300 0.018 0.000 1.064 170 V CB -0.402 31.428 31.823 0.012 0.000 0.675 170 V HN 0.336 nan 8.190 nan 0.000 0.461 171 K N 0.172 120.587 120.400 0.026 0.000 2.057 171 K HA -0.059 4.262 4.320 0.001 0.000 0.206 171 K C 2.329 178.949 176.600 0.034 0.000 1.050 171 K CA 1.362 57.667 56.287 0.030 0.000 0.935 171 K CB -0.350 32.165 32.500 0.025 0.000 0.715 171 K HN 0.461 nan 8.250 nan 0.000 0.439 172 A N 1.878 124.717 122.820 0.032 0.000 1.898 172 A HA -0.189 4.132 4.320 0.001 0.000 0.216 172 A C 1.613 179.225 177.584 0.047 0.000 1.181 172 A CA 1.805 53.863 52.037 0.034 0.000 0.620 172 A CB -0.355 18.663 19.000 0.030 0.000 0.819 172 A HN 0.158 nan 8.150 nan 0.000 0.442 173 D N -0.001 120.428 120.400 0.048 0.000 2.144 173 D HA -0.000 4.640 4.640 0.001 0.000 0.200 173 D C 2.233 178.589 176.300 0.094 0.000 0.978 173 D CA 1.356 55.395 54.000 0.064 0.000 0.833 173 D CB -0.374 40.451 40.800 0.041 0.000 0.961 173 D HN 0.405 nan 8.370 nan 0.000 0.470 174 A N 0.757 123.622 122.820 0.076 0.000 1.902 174 A HA -0.211 4.109 4.320 0.001 0.000 0.217 174 A C 2.163 179.818 177.584 0.118 0.000 1.181 174 A CA 1.763 53.861 52.037 0.102 0.000 0.623 174 A CB -0.503 18.539 19.000 0.070 0.000 0.818 174 A HN 0.109 nan 8.150 nan 0.000 0.443 175 E N -0.220 120.026 120.200 0.076 0.000 2.072 175 E HA -0.159 4.192 4.350 0.001 0.000 0.191 175 E C 2.028 178.658 176.600 0.049 0.000 0.985 175 E CA 1.620 58.051 56.400 0.051 0.000 0.801 175 E CB -0.159 29.562 29.700 0.034 0.000 0.750 175 E HN 0.594 nan 8.360 nan 0.000 0.452 176 K N -0.950 119.491 120.400 0.068 0.000 2.097 176 K HA -0.155 4.166 4.320 0.001 0.000 0.206 176 K C 1.947 178.595 176.600 0.081 0.000 1.049 176 K CA 1.276 57.601 56.287 0.063 0.000 0.933 176 K CB -0.295 32.250 32.500 0.074 0.000 0.717 176 K HN 0.152 nan 8.250 nan 0.000 0.442 177 F N 1.001 120.946 119.950 -0.010 0.000 2.146 177 F HA -0.065 4.462 4.527 0.001 0.000 0.298 177 F C 1.918 177.704 175.800 -0.023 0.000 1.096 177 F CA 1.224 59.214 58.000 -0.017 0.000 1.275 177 F CB -0.529 38.457 39.000 -0.023 0.000 1.008 177 F HN 0.051 nan 8.300 nan 0.000 0.480 178 A N 0.627 123.389 122.820 -0.096 0.000 1.908 178 A HA -0.144 4.176 4.320 0.001 0.000 0.218 178 A C 2.277 179.745 177.584 -0.194 0.000 1.181 178 A CA 1.889 53.824 52.037 -0.169 0.000 0.627 178 A CB -1.155 17.824 19.000 -0.035 0.000 0.818 178 A HN 0.480 nan 8.150 nan 0.000 0.445 179 L N -0.888 120.261 121.223 -0.123 0.000 2.313 179 L HA -0.020 4.321 4.340 0.001 0.000 0.214 179 L C 2.381 179.171 176.870 -0.134 0.000 1.119 179 L CA 0.341 55.118 54.840 -0.103 0.000 0.809 179 L CB -0.430 41.598 42.059 -0.052 0.000 0.933 179 L HN 0.353 nan 8.230 nan 0.000 0.449 180 L N -0.309 120.807 121.223 -0.177 0.000 2.093 180 L HA -0.193 4.148 4.340 0.001 0.000 0.208 180 L C 2.453 179.178 176.870 -0.242 0.000 1.085 180 L CA 1.141 55.878 54.840 -0.172 0.000 0.755 180 L CB -0.218 41.751 42.059 -0.150 0.000 0.904 180 L HN 0.293 nan 8.230 nan 0.000 0.435 181 L N -0.405 120.582 121.223 -0.392 0.000 2.109 181 L HA -0.208 4.132 4.340 0.001 0.000 0.207 181 L C 2.611 179.350 176.870 -0.218 0.000 1.086 181 L CA 1.110 55.742 54.840 -0.347 0.000 0.760 181 L CB -0.427 41.360 42.059 -0.452 0.000 0.910 181 L HN 0.251 nan 8.230 nan 0.000 0.437 182 K N 0.509 120.798 120.400 -0.185 0.000 2.025 182 K HA -0.161 4.160 4.320 0.001 0.000 0.207 182 K C 2.291 178.823 176.600 -0.113 0.000 1.049 182 K CA 1.712 57.920 56.287 -0.131 0.000 0.933 182 K CB 0.013 32.452 32.500 -0.102 0.000 0.714 182 K HN 0.299 nan 8.250 nan 0.000 0.438 183 S N -0.165 115.474 115.700 -0.101 0.000 2.481 183 S HA 0.008 4.479 4.470 0.001 0.000 0.231 183 S C 1.975 176.528 174.600 -0.078 0.000 0.996 183 S CA 0.638 58.792 58.200 -0.077 0.000 0.942 183 S CB 0.085 63.251 63.200 -0.057 0.000 0.768 183 S HN 0.375 nan 8.310 nan 0.000 0.520 184 A N 1.481 124.242 122.820 -0.098 0.000 2.072 184 A HA 0.655 4.975 4.320 0.001 0.000 0.216 184 A C 1.342 178.854 177.584 -0.122 0.000 1.156 184 A CA 0.470 52.455 52.037 -0.086 0.000 0.701 184 A CB -0.883 18.062 19.000 -0.090 0.000 0.816 184 A HN 0.775 nan 8.150 nan 0.000 0.458 185 A N -0.023 122.700 122.820 -0.162 0.000 2.445 185 A HA 0.389 4.710 4.320 0.001 0.000 0.242 185 A C 0.873 178.308 177.584 -0.247 0.000 1.075 185 A CA 0.008 51.900 52.037 -0.242 0.000 0.777 185 A CB 0.212 19.079 19.000 -0.223 0.000 1.013 185 A HN 0.404 nan 8.150 nan 0.000 0.493 186 K N 0.549 120.698 120.400 -0.417 0.000 2.379 186 K HA 0.021 4.342 4.320 0.001 0.000 0.194 186 K C 0.714 177.194 176.600 -0.199 0.000 1.031 186 K CA 0.312 56.420 56.287 -0.298 0.000 1.037 186 K CB 0.117 32.416 32.500 -0.335 0.000 0.824 186 K HN 0.672 nan 8.250 nan 0.000 0.516 187 K N 1.354 121.596 120.400 -0.263 0.000 2.237 187 K HA -0.002 4.319 4.320 0.001 0.000 0.270 187 K C 0.706 177.280 176.600 -0.042 0.000 1.015 187 K CA -0.133 56.132 56.287 -0.036 0.000 0.949 187 K CB 0.794 33.296 32.500 0.002 0.000 0.976 187 K HN -0.166 nan 8.250 nan 0.000 0.472 188 N N 2.677 121.375 118.700 -0.003 0.000 2.197 188 N HA -0.065 4.676 4.740 0.001 0.000 0.184 188 N C -0.379 175.118 175.510 -0.022 0.000 1.030 188 N CA 1.249 54.290 53.050 -0.014 0.000 0.851 188 N CB -0.013 38.474 38.487 0.001 0.000 1.003 188 N HN 0.567 nan 8.380 nan 0.000 0.430 189 N N 0.254 118.944 118.700 -0.016 0.000 3.234 189 N HA 0.207 4.948 4.740 0.001 0.000 0.272 189 N C -1.374 174.118 175.510 -0.030 0.000 1.254 189 N CA -0.223 52.813 53.050 -0.023 0.000 1.087 189 N CB 1.416 39.892 38.487 -0.019 0.000 1.356 189 N HN -0.099 nan 8.380 nan 0.000 0.511 190 V N 2.426 122.316 119.914 -0.039 0.000 2.408 190 V HA 0.256 4.377 4.120 0.001 0.000 0.267 190 V C -1.855 174.214 176.094 -0.043 0.000 1.047 190 V CA -1.683 60.590 62.300 -0.045 0.000 0.937 190 V CB 0.638 32.426 31.823 -0.059 0.000 0.999 190 V HN 0.361 nan 8.190 nan 0.000 0.472 191 P HA 0.189 nan 4.420 nan 0.000 0.268 191 P C -0.724 176.556 177.300 -0.032 0.000 1.204 191 P CA 0.047 63.124 63.100 -0.037 0.000 0.768 191 P CB 0.667 32.340 31.700 -0.045 0.000 0.842 192 V N 4.930 124.829 119.914 -0.025 0.000 2.487 192 V HA 0.416 4.536 4.120 0.001 0.000 0.298 192 V C -0.003 176.088 176.094 -0.005 0.000 1.028 192 V CA -0.498 61.791 62.300 -0.017 0.000 0.860 192 V CB 1.432 33.240 31.823 -0.025 0.000 0.991 192 V HN 0.353 nan 8.190 nan 0.000 0.427 193 L N 5.534 126.764 121.223 0.010 0.000 2.386 193 L HA 0.641 4.982 4.340 0.001 0.000 0.271 193 L C -1.088 175.803 176.870 0.034 0.000 0.993 193 L CA -0.668 54.184 54.840 0.019 0.000 0.819 193 L CB 2.244 44.318 42.059 0.024 0.000 1.294 193 L HN 0.365 nan 8.230 nan 0.000 0.414 194 I N 4.605 125.195 120.570 0.033 0.000 2.406 194 I HA 0.556 4.727 4.170 0.001 0.000 0.290 194 I C -0.013 176.132 176.117 0.047 0.000 0.999 194 I CA -0.264 61.061 61.300 0.043 0.000 1.124 194 I CB 1.586 39.607 38.000 0.036 0.000 1.289 194 I HN 0.720 nan 8.210 nan 0.000 0.441 195 M N 3.624 123.261 119.600 0.063 0.000 2.843 195 M HA 0.773 5.254 4.480 0.001 0.000 0.273 195 M C -0.044 176.302 176.300 0.077 0.000 1.286 195 M CA -0.892 54.446 55.300 0.064 0.000 0.807 195 M CB 1.699 34.341 32.600 0.069 0.000 1.684 195 M HN 0.387 nan 8.290 nan 0.000 0.458 196 G N -0.052 108.791 108.800 0.072 0.000 2.544 196 G HA2 0.447 4.408 3.960 0.001 0.000 0.242 196 G HA3 0.447 4.408 3.960 0.001 0.000 0.242 196 G C 0.745 175.711 174.900 0.111 0.000 1.247 196 G CA -0.081 45.064 45.100 0.076 0.000 0.840 196 G HN 1.003 nan 8.290 nan 0.000 0.578 197 A N 1.657 124.546 122.820 0.115 0.000 1.873 197 A HA -0.112 4.209 4.320 0.001 0.000 0.218 197 A C 2.738 180.407 177.584 0.141 0.000 1.193 197 A CA 2.513 54.644 52.037 0.157 0.000 0.629 197 A CB -0.909 18.163 19.000 0.120 0.000 0.826 197 A HN 0.643 nan 8.150 nan 0.000 0.447 198 S N -0.392 115.362 115.700 0.090 0.000 2.383 198 S HA -0.187 4.284 4.470 0.001 0.000 0.229 198 S C 1.896 176.558 174.600 0.104 0.000 1.030 198 S CA 1.775 60.019 58.200 0.073 0.000 1.002 198 S CB -0.346 62.885 63.200 0.051 0.000 0.829 198 S HN 0.660 nan 8.310 nan 0.000 0.467 199 E N 1.491 121.757 120.200 0.110 0.000 2.051 199 E HA -0.034 4.316 4.350 0.001 0.000 0.192 199 E C 2.296 179.007 176.600 0.184 0.000 0.991 199 E CA 1.206 57.678 56.400 0.121 0.000 0.799 199 E CB -0.465 29.289 29.700 0.091 0.000 0.748 199 E HN 0.482 nan 8.360 nan 0.000 0.449 200 A N 0.823 123.782 122.820 0.232 0.000 1.902 200 A HA -0.246 4.075 4.320 0.001 0.000 0.217 200 A C 1.971 179.845 177.584 0.483 0.000 1.181 200 A CA 1.748 53.998 52.037 0.355 0.000 0.623 200 A CB -0.534 18.707 19.000 0.402 0.000 0.818 200 A HN 0.221 nan 8.150 nan 0.000 0.443 201 E N -0.155 120.224 120.200 0.298 0.000 2.085 201 E HA -0.131 4.220 4.350 0.001 0.000 0.194 201 E C 2.297 178.975 176.600 0.130 0.000 0.994 201 E CA 1.083 57.494 56.400 0.019 0.000 0.801 201 E CB -0.314 29.270 29.700 -0.193 0.000 0.743 201 E HN 0.629 nan 8.360 nan 0.000 0.453 202 A N 0.883 123.814 122.820 0.186 0.000 1.902 202 A HA -0.155 4.166 4.320 0.001 0.000 0.217 202 A C 2.519 180.355 177.584 0.419 0.000 1.181 202 A CA 1.207 53.426 52.037 0.303 0.000 0.623 202 A CB -0.766 18.451 19.000 0.362 0.000 0.818 202 A HN 0.124 nan 8.150 nan 0.000 0.443 203 V N 0.539 120.662 119.914 0.347 0.000 2.282 203 V HA -0.340 3.781 4.120 0.001 0.000 0.249 203 V C 2.619 178.944 176.094 0.385 0.000 1.057 203 V CA 2.714 65.217 62.300 0.337 0.000 1.032 203 V CB -0.719 31.288 31.823 0.306 0.000 0.645 203 V HN 0.740 nan 8.190 nan 0.000 0.447 204 K N 0.332 120.977 120.400 0.408 0.000 2.009 204 K HA -0.157 4.164 4.320 0.001 0.000 0.210 204 K C 1.954 178.696 176.600 0.236 0.000 1.049 204 K CA 1.892 58.404 56.287 0.376 0.000 0.929 204 K CB -0.579 32.126 32.500 0.343 0.000 0.714 204 K HN 0.407 nan 8.250 nan 0.000 0.440 205 L N -0.501 120.799 121.223 0.128 0.000 2.046 205 L HA -0.121 4.220 4.340 0.001 0.000 0.208 205 L C 2.331 179.171 176.870 -0.050 0.000 1.077 205 L CA 1.280 56.098 54.840 -0.036 0.000 0.747 205 L CB -0.471 41.465 42.059 -0.205 0.000 0.896 205 L HN 0.138 nan 8.230 nan 0.000 0.432 206 F N 0.009 120.021 119.950 0.103 0.000 2.234 206 F HA -0.125 4.403 4.527 0.001 0.000 0.299 206 F C 2.538 178.406 175.800 0.114 0.000 1.087 206 F CA 1.024 59.088 58.000 0.107 0.000 1.340 206 F CB -0.635 38.425 39.000 0.100 0.000 1.031 206 F HN 0.000 nan 8.300 nan 0.000 0.500 207 A N 0.346 123.334 122.820 0.280 0.000 1.855 207 A HA -0.190 4.131 4.320 0.001 0.000 0.215 207 A C 2.109 179.792 177.584 0.165 0.000 1.191 207 A CA 1.928 54.077 52.037 0.187 0.000 0.613 207 A CB -0.844 18.257 19.000 0.169 0.000 0.829 207 A HN 0.297 nan 8.150 nan 0.000 0.442 208 N N -0.286 118.498 118.700 0.140 0.000 2.166 208 N HA -0.096 4.645 4.740 0.001 0.000 0.186 208 N C 1.665 177.186 175.510 0.018 0.000 1.019 208 N CA 1.844 54.939 53.050 0.075 0.000 0.856 208 N CB -0.763 37.759 38.487 0.059 0.000 0.993 208 N HN 0.478 nan 8.380 nan 0.000 0.426 209 T N -0.231 114.335 114.554 0.020 0.000 2.867 209 T HA -0.124 4.226 4.350 0.001 0.000 0.268 209 T C 1.600 176.303 174.700 0.006 0.000 1.057 209 T CA 0.681 62.760 62.100 -0.036 0.000 1.136 209 T CB -0.278 68.554 68.868 -0.060 0.000 0.874 209 T HN 0.307 nan 8.240 nan 0.000 0.466 210 Y N 1.552 121.860 120.300 0.013 0.000 2.163 210 Y HA -0.004 4.547 4.550 0.001 0.000 0.288 210 Y C 1.948 177.847 175.900 -0.002 0.000 1.136 210 Y CA 1.059 59.170 58.100 0.018 0.000 1.147 210 Y CB -0.395 38.084 38.460 0.033 0.000 0.987 210 Y HN 0.108 nan 8.280 nan 0.000 0.509 211 L N -0.390 120.927 121.223 0.157 0.000 2.079 211 L HA -0.248 4.093 4.340 0.001 0.000 0.210 211 L C 2.745 179.656 176.870 0.069 0.000 1.081 211 L CA 1.231 56.127 54.840 0.094 0.000 0.752 211 L CB -0.948 41.107 42.059 -0.007 0.000 0.896 211 L HN 0.335 nan 8.230 nan 0.000 0.433 212 A N -0.047 122.684 122.820 -0.148 0.000 1.898 212 A HA -0.203 4.117 4.320 0.001 0.000 0.216 212 A C 2.192 179.621 177.584 -0.259 0.000 1.181 212 A CA 1.498 53.236 52.037 -0.498 0.000 0.620 212 A CB -0.655 17.798 19.000 -0.912 0.000 0.819 212 A HN 0.320 nan 8.150 nan 0.000 0.442 213 L N 0.146 121.247 121.223 -0.203 0.000 1.990 213 L HA -0.197 4.143 4.340 0.001 0.000 0.213 213 L C 2.378 179.188 176.870 -0.100 0.000 1.072 213 L CA 2.638 57.373 54.840 -0.175 0.000 0.755 213 L CB -0.814 41.044 42.059 -0.335 0.000 0.889 213 L HN 0.471 nan 8.230 nan 0.000 0.432 214 R N -0.928 119.497 120.500 -0.125 0.000 2.080 214 R HA -0.157 4.183 4.340 0.001 0.000 0.236 214 R C 2.130 178.626 176.300 0.326 0.000 1.137 214 R CA 2.230 58.392 56.100 0.103 0.000 0.943 214 R CB -0.449 29.985 30.300 0.224 0.000 0.846 214 R HN 0.390 nan 8.270 nan 0.000 0.431 215 V N 0.993 121.082 119.914 0.291 0.000 2.287 215 V HA -0.270 3.850 4.120 0.001 0.000 0.248 215 V C 2.489 178.760 176.094 0.295 0.000 1.053 215 V CA 2.017 64.488 62.300 0.284 0.000 1.027 215 V CB -0.860 31.116 31.823 0.255 0.000 0.646 215 V HN 0.576 nan 8.190 nan 0.000 0.447 216 A N -1.190 121.803 122.820 0.289 0.000 1.940 216 A HA -0.283 4.038 4.320 0.001 0.000 0.219 216 A C 2.152 179.832 177.584 0.160 0.000 1.176 216 A CA 2.218 54.404 52.037 0.248 0.000 0.631 216 A CB -0.726 18.430 19.000 0.259 0.000 0.814 216 A HN 0.651 nan 8.150 nan 0.000 0.446 217 Y N -0.871 119.426 120.300 -0.005 0.000 2.133 217 Y HA -0.131 4.419 4.550 0.001 0.000 0.287 217 Y C 1.907 177.715 175.900 -0.154 0.000 1.134 217 Y CA 1.692 59.706 58.100 -0.143 0.000 1.133 217 Y CB -0.528 37.752 38.460 -0.300 0.000 0.987 217 Y HN 0.268 nan 8.280 nan 0.000 0.502 218 F N 0.593 120.582 119.950 0.065 0.000 2.269 218 F HA -0.212 4.316 4.527 0.002 0.000 0.301 218 F C 2.089 177.867 175.800 -0.037 0.000 1.082 218 F CA 1.426 59.419 58.000 -0.012 0.000 1.360 218 F CB -0.611 38.432 39.000 0.071 0.000 1.041 218 F HN 0.138 nan 8.300 nan 0.000 0.512 219 N N 0.061 118.847 118.700 0.143 0.000 2.300 219 N HA -0.104 4.636 4.740 0.001 0.000 0.179 219 N C 1.682 177.194 175.510 0.004 0.000 1.016 219 N CA 0.966 54.077 53.050 0.101 0.000 0.876 219 N CB -0.265 38.302 38.487 0.133 0.000 0.979 219 N HN 0.386 nan 8.380 nan 0.000 0.432 220 E N 0.542 120.692 120.200 -0.083 0.000 2.152 220 E HA -0.070 4.281 4.350 0.001 0.000 0.192 220 E C 1.934 178.426 176.600 -0.181 0.000 0.983 220 E CA 0.190 56.505 56.400 -0.142 0.000 0.818 220 E CB 0.011 29.615 29.700 -0.160 0.000 0.758 220 E HN 0.287 nan 8.360 nan 0.000 0.467 221 L N 1.295 122.346 121.223 -0.286 0.000 2.046 221 L HA -0.199 4.141 4.340 0.001 0.000 0.208 221 L C 2.104 178.964 176.870 -0.018 0.000 1.077 221 L CA 1.701 56.403 54.840 -0.231 0.000 0.747 221 L CB -0.050 41.819 42.059 -0.318 0.000 0.896 221 L HN 0.018 nan 8.230 nan 0.000 0.432 222 D N -0.938 119.470 120.400 0.013 0.000 2.144 222 D HA -0.182 4.459 4.640 0.001 0.000 0.200 222 D C 1.966 178.294 176.300 0.046 0.000 0.978 222 D CA 1.619 55.657 54.000 0.063 0.000 0.833 222 D CB 0.155 41.009 40.800 0.091 0.000 0.961 222 D HN 0.282 nan 8.370 nan 0.000 0.470 223 T N -0.836 113.696 114.554 -0.037 0.000 2.684 223 T HA -0.213 4.138 4.350 0.001 0.000 0.267 223 T C 1.581 176.159 174.700 -0.203 0.000 1.036 223 T CA 1.408 63.352 62.100 -0.260 0.000 1.148 223 T CB -0.659 67.918 68.868 -0.484 0.000 0.863 223 T HN 0.294 nan 8.240 nan 0.000 0.436 224 Y N 1.956 122.138 120.300 -0.197 0.000 2.181 224 Y HA -0.052 4.499 4.550 0.001 0.000 0.288 224 Y C 2.502 178.365 175.900 -0.062 0.000 1.146 224 Y CA 1.017 59.037 58.100 -0.133 0.000 1.164 224 Y CB -0.711 37.674 38.460 -0.126 0.000 0.982 224 Y HN 0.179 nan 8.280 nan 0.000 0.515 225 A N 0.109 123.015 122.820 0.143 0.000 1.877 225 A HA -0.249 4.071 4.320 0.001 0.000 0.216 225 A C 2.242 179.830 177.584 0.008 0.000 1.186 225 A CA 1.921 54.013 52.037 0.092 0.000 0.620 225 A CB -0.953 18.114 19.000 0.112 0.000 0.822 225 A HN 0.652 nan 8.150 nan 0.000 0.443 226 E N -0.169 120.059 120.200 0.047 0.000 2.077 226 E HA -0.137 4.214 4.350 0.001 0.000 0.193 226 E C 2.073 178.709 176.600 0.060 0.000 0.989 226 E CA 1.310 57.768 56.400 0.096 0.000 0.800 226 E CB -0.073 29.764 29.700 0.228 0.000 0.746 226 E HN 0.557 nan 8.360 nan 0.000 0.452 227 S N 0.203 115.903 115.700 -0.000 0.000 2.402 227 S HA -0.023 4.448 4.470 0.001 0.000 0.229 227 S C 1.520 176.032 174.600 -0.147 0.000 1.021 227 S CA 0.663 58.836 58.200 -0.045 0.000 0.974 227 S CB 0.026 63.157 63.200 -0.114 0.000 0.800 227 S HN 0.185 nan 8.310 nan 0.000 0.484 228 R N 1.059 121.400 120.500 -0.266 0.000 2.388 228 R HA 0.255 4.596 4.340 0.001 0.000 0.247 228 R C -0.189 176.050 176.300 -0.102 0.000 0.931 228 R CA -0.073 55.883 56.100 -0.241 0.000 1.082 228 R CB -0.484 29.560 30.300 -0.426 0.000 1.135 228 R HN 0.370 nan 8.270 nan 0.000 0.525 229 K N 1.089 121.454 120.400 -0.057 0.000 3.148 229 K HA -0.172 4.148 4.320 0.001 0.000 0.267 229 K C -0.416 176.184 176.600 -0.000 0.000 0.996 229 K CA 0.525 56.804 56.287 -0.013 0.000 0.737 229 K CB -1.507 30.987 32.500 -0.009 0.000 1.308 229 K HN 0.195 nan 8.250 nan 0.000 0.470 230 L N -0.038 121.190 121.223 0.009 0.000 2.332 230 L HA 0.331 4.671 4.340 0.001 0.000 0.269 230 L C 0.849 177.745 176.870 0.043 0.000 1.016 230 L CA -1.134 53.728 54.840 0.038 0.000 0.809 230 L CB 0.941 43.046 42.059 0.076 0.000 1.280 230 L HN 0.092 nan 8.230 nan 0.000 0.447 231 N N 0.672 119.400 118.700 0.047 0.000 2.402 231 N HA -0.009 4.731 4.740 0.001 0.000 0.259 231 N C 0.635 176.181 175.510 0.059 0.000 1.167 231 N CA 0.318 53.397 53.050 0.047 0.000 0.949 231 N CB 1.263 39.781 38.487 0.053 0.000 1.212 231 N HN 0.607 nan 8.380 nan 0.000 0.493 232 S N 2.747 118.479 115.700 0.053 0.000 2.368 232 S HA -0.172 4.299 4.470 0.001 0.000 0.224 232 S C 1.710 176.348 174.600 0.064 0.000 1.029 232 S CA 0.941 59.177 58.200 0.061 0.000 0.988 232 S CB -0.429 62.796 63.200 0.042 0.000 0.838 232 S HN 0.769 nan 8.310 nan 0.000 0.462 233 H N -0.492 118.536 119.070 -0.070 0.000 2.352 233 H HA -0.112 4.445 4.556 0.001 0.000 0.299 233 H C 2.151 177.491 175.328 0.021 0.000 1.097 233 H CA 1.912 57.897 56.048 -0.105 0.000 1.311 233 H CB -0.231 29.422 29.762 -0.182 0.000 1.377 233 H HN 0.386 nan 8.280 nan 0.000 0.504 234 M N 0.767 120.340 119.600 -0.046 0.000 2.159 234 M HA -0.087 4.393 4.480 0.001 0.000 0.263 234 M C 2.267 178.555 176.300 -0.021 0.000 1.063 234 M CA 1.204 56.467 55.300 -0.063 0.000 1.110 234 M CB -0.380 32.237 32.600 0.028 0.000 1.374 234 M HN 0.320 nan 8.290 nan 0.000 0.411 235 I N -1.236 119.350 120.570 0.027 0.000 2.233 235 I HA -0.268 3.902 4.170 0.001 0.000 0.243 235 I C 2.129 178.300 176.117 0.090 0.000 1.093 235 I CA 1.036 62.372 61.300 0.059 0.000 1.380 235 I CB -0.405 37.639 38.000 0.073 0.000 1.067 235 I HN 0.188 nan 8.210 nan 0.000 0.413 236 I N 0.446 121.088 120.570 0.120 0.000 2.286 236 I HA -0.324 3.847 4.170 0.001 0.000 0.248 236 I C 2.695 178.871 176.117 0.099 0.000 1.115 236 I CA 1.452 62.878 61.300 0.211 0.000 1.392 236 I CB -0.377 37.782 38.000 0.266 0.000 1.065 236 I HN 0.386 nan 8.210 nan 0.000 0.418 237 Q N 0.921 120.713 119.800 -0.012 0.000 2.079 237 Q HA -0.162 4.179 4.340 0.001 0.000 0.200 237 Q C 2.240 178.199 176.000 -0.068 0.000 0.974 237 Q CA 1.841 57.554 55.803 -0.150 0.000 0.840 237 Q CB -0.239 28.336 28.738 -0.272 0.000 0.898 237 Q HN 0.544 nan 8.270 nan 0.000 0.430 238 G N 1.724 110.558 108.800 0.057 0.000 2.418 238 G HA2 -0.247 3.713 3.960 0.001 0.000 0.217 238 G HA3 -0.247 3.713 3.960 0.001 0.000 0.217 238 G C 1.438 176.427 174.900 0.148 0.000 1.158 238 G CA 1.008 46.199 45.100 0.151 0.000 0.771 238 G HN 0.603 nan 8.290 nan 0.000 0.545 239 I N -1.812 118.833 120.570 0.126 0.000 2.500 239 I HA 0.060 4.230 4.170 0.001 0.000 0.252 239 I C 2.260 178.462 176.117 0.141 0.000 1.142 239 I CA 1.381 62.766 61.300 0.142 0.000 1.451 239 I CB -0.164 37.936 38.000 0.167 0.000 1.093 239 I HN -0.030 nan 8.210 nan 0.000 0.430 240 S N 0.425 116.177 115.700 0.087 0.000 2.507 240 S HA -0.052 4.418 4.470 0.001 0.000 0.235 240 S C 1.509 176.087 174.600 -0.036 0.000 0.988 240 S CA 0.698 58.899 58.200 0.002 0.000 0.944 240 S CB -0.489 62.623 63.200 -0.146 0.000 0.762 240 S HN 0.532 nan 8.310 nan 0.000 0.526 241 Y N 1.752 122.078 120.300 0.044 0.000 2.616 241 Y HA 0.074 4.625 4.550 0.001 0.000 0.296 241 Y C 1.000 176.922 175.900 0.037 0.000 1.154 241 Y CA -0.327 57.791 58.100 0.031 0.000 1.325 241 Y CB -0.167 38.307 38.460 0.022 0.000 1.007 241 Y HN 0.129 nan 8.280 nan 0.000 0.542 242 D N 0.978 121.486 120.400 0.180 0.000 2.352 242 D HA -0.040 4.601 4.640 0.001 0.000 0.245 242 D C 0.708 177.075 176.300 0.111 0.000 1.224 242 D CA -0.051 54.025 54.000 0.126 0.000 0.879 242 D CB 0.606 41.468 40.800 0.102 0.000 1.057 242 D HN 0.399 nan 8.370 nan 0.000 0.491 243 D N 3.245 123.704 120.400 0.099 0.000 2.315 243 D HA -0.227 4.413 4.640 0.001 0.000 0.211 243 D C 1.281 177.629 176.300 0.080 0.000 0.977 243 D CA 1.076 55.127 54.000 0.084 0.000 0.894 243 D CB -0.099 40.737 40.800 0.059 0.000 0.910 243 D HN 0.368 nan 8.370 nan 0.000 0.490 244 R N -0.554 119.991 120.500 0.075 0.000 2.275 244 R HA 0.259 4.600 4.340 0.001 0.000 0.199 244 R C 1.777 178.140 176.300 0.104 0.000 0.989 244 R CA 0.493 56.634 56.100 0.069 0.000 1.016 244 R CB 0.137 30.465 30.300 0.047 0.000 0.918 244 R HN 0.357 nan 8.270 nan 0.000 0.473 245 I N -1.051 119.594 120.570 0.125 0.000 3.136 245 I HA 0.207 4.377 4.170 0.001 0.000 0.262 245 I C 0.826 177.058 176.117 0.191 0.000 1.132 245 I CA 0.362 61.758 61.300 0.161 0.000 1.450 245 I CB 0.091 38.185 38.000 0.158 0.000 1.315 245 I HN 0.205 nan 8.210 nan 0.000 0.460 246 G N 1.654 110.549 108.800 0.159 0.000 2.705 246 G HA2 -0.182 3.779 3.960 0.001 0.000 0.686 246 G HA3 -0.182 3.779 3.960 0.001 0.000 0.686 246 G C -0.169 174.752 174.900 0.034 0.000 1.285 246 G CA -0.618 44.599 45.100 0.195 0.000 0.800 246 G HN 0.029 nan 8.290 nan 0.000 0.611 247 M N 2.609 122.216 119.600 0.012 0.000 2.530 247 M HA 0.112 4.592 4.480 0.001 0.000 0.231 247 M C 1.045 177.216 176.300 -0.214 0.000 1.180 247 M CA 0.380 55.555 55.300 -0.208 0.000 0.985 247 M CB -1.115 31.333 32.600 -0.253 0.000 1.623 247 M HN 0.775 nan 8.290 nan 0.000 0.475 248 H N -3.151 115.821 119.070 -0.164 0.000 2.615 248 H HA 0.168 4.725 4.556 0.001 0.000 0.346 248 H C -0.457 174.857 175.328 -0.022 0.000 1.200 248 H CA -0.882 55.107 56.048 -0.098 0.000 1.264 248 H CB 0.220 29.976 29.762 -0.011 0.000 1.699 248 H HN 0.157 nan 8.280 nan 0.000 0.567 249 Y N 1.735 121.942 120.300 -0.155 0.000 2.973 249 Y HA -0.310 4.241 4.550 0.001 0.000 0.210 249 Y C -0.276 175.448 175.900 -0.292 0.000 1.191 249 Y CA 1.305 59.322 58.100 -0.139 0.000 0.991 249 Y CB -1.406 37.059 38.460 0.007 0.000 1.231 249 Y HN 0.841 nan 8.280 nan 0.000 0.504 250 N N -0.222 118.221 118.700 -0.428 0.000 2.466 250 N HA 0.151 4.892 4.740 0.001 0.000 0.272 250 N C -0.992 174.272 175.510 -0.409 0.000 1.455 250 N CA -0.308 52.262 53.050 -0.799 0.000 0.875 250 N CB -0.029 37.631 38.487 -1.379 0.000 1.372 250 N HN 0.365 nan 8.380 nan 0.000 0.492 251 N N 1.705 120.318 118.700 -0.144 0.000 2.457 251 N HA 0.425 5.165 4.740 0.001 0.000 0.250 251 N C -2.618 172.897 175.510 0.009 0.000 0.982 251 N CA -1.507 51.586 53.050 0.070 0.000 0.941 251 N CB 1.144 39.700 38.487 0.115 0.000 1.120 251 N HN 0.021 nan 8.380 nan 0.000 0.505 252 P HA 0.009 nan 4.420 nan 0.000 0.266 252 P C -0.662 176.638 177.300 0.000 0.000 1.186 252 P CA 0.270 63.402 63.100 0.054 0.000 0.767 252 P CB 0.583 32.312 31.700 0.048 0.000 0.820 253 S N 0.752 116.474 115.700 0.037 0.000 2.800 253 S HA 0.431 4.902 4.470 0.001 0.000 0.293 253 S C -0.050 174.641 174.600 0.151 0.000 1.209 253 S CA -0.564 57.614 58.200 -0.036 0.000 0.884 253 S CB 0.286 63.467 63.200 -0.031 0.000 1.244 253 S HN 0.083 nan 8.310 nan 0.000 0.540 254 F N 1.845 121.836 119.950 0.069 0.000 2.797 254 F HA 0.590 5.118 4.527 0.001 0.000 0.302 254 F C 1.571 177.396 175.800 0.042 0.000 1.130 254 F CA 0.452 58.499 58.000 0.078 0.000 1.387 254 F CB -0.201 38.849 39.000 0.084 0.000 1.107 254 F HN 1.118 nan 8.300 nan 0.000 0.577 255 G N -0.725 108.190 108.800 0.192 0.000 2.333 255 G HA2 0.173 4.134 3.960 0.001 0.000 0.330 255 G HA3 0.173 4.134 3.960 0.001 0.000 0.330 255 G C -1.631 173.302 174.900 0.055 0.000 1.465 255 G CA -1.184 43.947 45.100 0.052 0.000 0.996 255 G HN 0.065 nan 8.290 nan 0.000 0.655 256 Y N 0.101 120.455 120.300 0.090 0.000 2.359 256 Y HA 0.714 5.264 4.550 0.001 0.000 0.334 256 Y C 0.761 176.710 175.900 0.082 0.000 1.058 256 Y CA -0.526 57.620 58.100 0.076 0.000 1.244 256 Y CB 1.077 39.588 38.460 0.085 0.000 1.187 256 Y HN 0.916 nan 8.280 nan 0.000 0.510 257 G N 0.744 109.684 108.800 0.234 0.000 3.217 257 G HA2 0.705 4.666 3.960 0.001 0.000 0.213 257 G HA3 0.705 4.666 3.960 0.001 0.000 0.213 257 G C -0.184 174.828 174.900 0.187 0.000 1.294 257 G CA -0.738 44.470 45.100 0.180 0.000 0.987 257 G HN 1.518 nan 8.290 nan 0.000 0.584 258 G N -2.318 106.577 108.800 0.158 0.000 2.655 258 G HA2 -0.003 3.957 3.960 0.001 0.000 0.680 258 G HA3 -0.003 3.957 3.960 0.001 0.000 0.680 258 G C 0.298 175.326 174.900 0.214 0.000 1.302 258 G CA 0.490 45.680 45.100 0.150 0.000 0.872 258 G HN 1.358 nan 8.290 nan 0.000 0.540 259 Y N 0.069 120.395 120.300 0.044 0.000 2.220 259 Y HA 0.054 4.605 4.550 0.001 0.000 0.291 259 Y C 3.003 178.942 175.900 0.065 0.000 1.129 259 Y CA 2.467 60.597 58.100 0.050 0.000 1.161 259 Y CB -0.605 37.874 38.460 0.031 0.000 0.997 259 Y HN 0.659 nan 8.280 nan 0.000 0.522 260 C N -0.924 118.365 119.300 -0.019 0.000 2.576 260 C HA -0.038 4.423 4.460 0.001 0.000 0.281 260 C C 2.673 177.659 174.990 -0.007 0.000 1.292 260 C CA 0.337 59.295 59.018 -0.100 0.000 1.697 260 C CB -1.409 26.315 27.740 -0.026 0.000 2.109 260 C HN 0.440 nan 8.230 nan 0.000 0.497 261 L N 1.402 122.661 121.223 0.060 0.000 2.043 261 L HA -0.093 4.247 4.340 0.001 0.000 0.212 261 L C -0.412 176.524 176.870 0.109 0.000 1.075 261 L CA 2.351 57.215 54.840 0.040 0.000 0.752 261 L CB -2.058 40.020 42.059 0.031 0.000 0.891 261 L HN 0.197 nan 8.230 nan 0.000 0.432 262 P HA -0.202 nan 4.420 nan 0.000 0.215 262 P C 1.449 178.791 177.300 0.070 0.000 1.157 262 P CA 1.593 64.829 63.100 0.227 0.000 0.868 262 P CB -0.067 31.742 31.700 0.182 0.000 0.788 263 K N -0.926 119.502 120.400 0.046 0.000 2.116 263 K HA -0.088 4.232 4.320 0.001 0.000 0.203 263 K C 1.298 177.945 176.600 0.079 0.000 1.052 263 K CA 1.550 57.879 56.287 0.069 0.000 0.952 263 K CB -0.852 31.738 32.500 0.151 0.000 0.729 263 K HN -0.023 nan 8.250 nan 0.000 0.446 264 D N 1.788 122.228 120.400 0.068 0.000 2.144 264 D HA -0.135 4.506 4.640 0.001 0.000 0.199 264 D C 2.107 178.324 176.300 -0.139 0.000 0.984 264 D CA 2.168 56.171 54.000 0.006 0.000 0.834 264 D CB -0.505 40.310 40.800 0.026 0.000 0.955 264 D HN 0.538 nan 8.370 nan 0.000 0.465 265 T N -0.642 113.841 114.554 -0.118 0.000 2.746 265 T HA -0.136 4.215 4.350 0.001 0.000 0.267 265 T C 1.890 176.469 174.700 -0.201 0.000 1.039 265 T CA 1.047 63.062 62.100 -0.142 0.000 1.142 265 T CB -0.212 68.612 68.868 -0.073 0.000 0.866 265 T HN 0.075 nan 8.240 nan 0.000 0.444 266 K N 0.574 120.799 120.400 -0.292 0.000 2.097 266 K HA -0.082 4.238 4.320 0.001 0.000 0.205 266 K C 2.662 179.025 176.600 -0.395 0.000 1.050 266 K CA 1.308 57.313 56.287 -0.471 0.000 0.938 266 K CB -0.201 31.645 32.500 -1.090 0.000 0.718 266 K HN 0.249 nan 8.250 nan 0.000 0.442 267 Q N 1.204 120.745 119.800 -0.432 0.000 2.050 267 Q HA -0.145 4.196 4.340 0.001 0.000 0.202 267 Q C 1.928 177.693 176.000 -0.391 0.000 0.980 267 Q CA 1.351 56.820 55.803 -0.556 0.000 0.840 267 Q CB -0.391 27.657 28.738 -1.149 0.000 0.898 267 Q HN 0.199 nan 8.270 nan 0.000 0.424 268 L N -0.036 120.995 121.223 -0.320 0.000 2.012 268 L HA -0.126 4.215 4.340 0.001 0.000 0.210 268 L C 2.135 178.986 176.870 -0.032 0.000 1.073 268 L CA 1.788 56.494 54.840 -0.224 0.000 0.748 268 L CB -1.117 40.759 42.059 -0.306 0.000 0.891 268 L HN 0.472 nan 8.230 nan 0.000 0.431 269 L N -0.084 121.082 121.223 -0.096 0.000 2.042 269 L HA -0.157 4.184 4.340 0.001 0.000 0.210 269 L C 2.458 179.362 176.870 0.057 0.000 1.076 269 L CA 2.256 57.068 54.840 -0.048 0.000 0.749 269 L CB -1.218 40.787 42.059 -0.090 0.000 0.893 269 L HN 0.289 nan 8.230 nan 0.000 0.432 270 A N -0.647 122.190 122.820 0.027 0.000 1.898 270 A HA -0.231 4.090 4.320 0.001 0.000 0.216 270 A C 2.131 179.794 177.584 0.131 0.000 1.181 270 A CA 1.895 53.999 52.037 0.112 0.000 0.620 270 A CB -1.016 18.083 19.000 0.165 0.000 0.819 270 A HN 0.683 nan 8.150 nan 0.000 0.442 271 N N -1.979 116.744 118.700 0.038 0.000 2.443 271 N HA -0.132 4.608 4.740 0.001 0.000 0.184 271 N C 1.102 176.635 175.510 0.040 0.000 1.037 271 N CA 0.839 53.906 53.050 0.028 0.000 0.896 271 N CB -0.226 38.203 38.487 -0.097 0.000 0.959 271 N HN 0.602 nan 8.380 nan 0.000 0.442 272 Y N 1.098 121.392 120.300 -0.010 0.000 2.516 272 Y HA -0.058 4.493 4.550 0.001 0.000 0.291 272 Y C 1.175 177.096 175.900 0.035 0.000 1.131 272 Y CA 0.414 58.526 58.100 0.019 0.000 1.281 272 Y CB -0.188 38.280 38.460 0.013 0.000 1.013 272 Y HN 0.074 nan 8.280 nan 0.000 0.554 273 N N -0.330 118.473 118.700 0.171 0.000 1.320 273 N HA -0.391 4.350 4.740 0.001 0.000 0.139 273 N C 0.209 175.792 175.510 0.121 0.000 0.550 273 N CA 1.945 55.066 53.050 0.119 0.000 1.036 273 N CB -1.169 37.366 38.487 0.079 0.000 1.344 273 N HN 0.187 nan 8.380 nan 0.000 0.468 274 N N 0.642 119.400 118.700 0.097 0.000 2.238 274 N HA 0.280 5.021 4.740 0.001 0.000 0.222 274 N C -0.596 174.979 175.510 0.107 0.000 1.133 274 N CA 0.030 53.134 53.050 0.091 0.000 0.854 274 N CB 0.193 38.715 38.487 0.060 0.000 1.041 274 N HN 0.347 nan 8.380 nan 0.000 0.510 275 I N 2.348 123.004 120.570 0.144 0.000 2.710 275 I HA 0.038 4.209 4.170 0.001 0.000 0.286 275 I C -1.888 174.361 176.117 0.219 0.000 1.181 275 I CA -1.258 60.136 61.300 0.157 0.000 1.430 275 I CB 0.193 38.257 38.000 0.105 0.000 1.367 275 I HN -0.242 nan 8.210 nan 0.000 0.577 276 P HA 0.073 nan 4.420 nan 0.000 0.264 276 P C -1.332 176.053 177.300 0.142 0.000 1.193 276 P CA 0.021 63.195 63.100 0.123 0.000 0.763 276 P CB 0.603 32.353 31.700 0.082 0.000 0.810 277 Q N 0.437 120.274 119.800 0.062 0.000 2.791 277 Q HA 0.457 4.797 4.340 0.001 0.000 0.280 277 Q C -0.343 175.626 176.000 -0.051 0.000 0.928 277 Q CA -0.601 55.191 55.803 -0.017 0.000 0.819 277 Q CB -0.165 28.465 28.738 -0.179 0.000 1.552 277 Q HN 0.318 nan 8.270 nan 0.000 0.410 278 T N -2.578 111.940 114.554 -0.060 0.000 3.048 278 T HA 0.279 4.630 4.350 0.001 0.000 0.254 278 T C 1.197 175.858 174.700 -0.066 0.000 0.942 278 T CA 0.243 62.313 62.100 -0.050 0.000 0.931 278 T CB -0.061 68.793 68.868 -0.023 0.000 1.220 278 T HN 0.390 nan 8.240 nan 0.000 0.503 279 L N 0.973 122.152 121.223 -0.073 0.000 2.056 279 L HA 0.038 4.378 4.340 0.001 0.000 0.207 279 L C 2.529 179.338 176.870 -0.102 0.000 1.078 279 L CA 1.004 55.803 54.840 -0.069 0.000 0.749 279 L CB -0.438 41.589 42.059 -0.053 0.000 0.901 279 L HN 0.215 nan 8.230 nan 0.000 0.433 280 I N 0.588 121.047 120.570 -0.185 0.000 2.163 280 I HA -0.311 3.859 4.170 0.001 0.000 0.243 280 I C 2.606 178.624 176.117 -0.164 0.000 1.085 280 I CA 1.917 63.072 61.300 -0.240 0.000 1.347 280 I CB -1.323 36.359 38.000 -0.531 0.000 1.044 280 I HN 0.497 nan 8.210 nan 0.000 0.408 281 E N 1.750 121.864 120.200 -0.144 0.000 2.106 281 E HA -0.131 4.220 4.350 0.001 0.000 0.192 281 E C 2.244 178.819 176.600 -0.041 0.000 0.984 281 E CA 1.271 57.623 56.400 -0.080 0.000 0.806 281 E CB -0.400 29.265 29.700 -0.059 0.000 0.750 281 E HN 0.364 nan 8.360 nan 0.000 0.458 282 A N 1.736 124.534 122.820 -0.037 0.000 1.940 282 A HA -0.122 4.198 4.320 0.001 0.000 0.219 282 A C 2.250 179.844 177.584 0.016 0.000 1.176 282 A CA 1.263 53.295 52.037 -0.008 0.000 0.631 282 A CB -0.714 18.281 19.000 -0.009 0.000 0.814 282 A HN 0.289 nan 8.150 nan 0.000 0.446 283 I N -0.600 119.974 120.570 0.006 0.000 2.335 283 I HA -0.221 3.950 4.170 0.001 0.000 0.251 283 I C 2.228 178.425 176.117 0.134 0.000 1.129 283 I CA 1.016 62.347 61.300 0.051 0.000 1.402 283 I CB -0.129 37.864 38.000 -0.012 0.000 1.069 283 I HN 0.177 nan 8.210 nan 0.000 0.424 284 V N 0.280 120.238 119.914 0.074 0.000 2.346 284 V HA -0.195 3.926 4.120 0.001 0.000 0.244 284 V C 2.532 178.657 176.094 0.051 0.000 1.037 284 V CA 1.939 64.292 62.300 0.089 0.000 1.029 284 V CB -0.565 31.263 31.823 0.008 0.000 0.663 284 V HN 0.560 nan 8.190 nan 0.000 0.454 285 S N -0.509 115.207 115.700 0.028 0.000 2.399 285 S HA -0.217 4.254 4.470 0.001 0.000 0.231 285 S C 2.142 176.754 174.600 0.020 0.000 1.022 285 S CA 1.621 59.832 58.200 0.017 0.000 0.983 285 S CB -0.631 62.576 63.200 0.013 0.000 0.803 285 S HN 0.459 nan 8.310 nan 0.000 0.480 286 S N 2.444 118.168 115.700 0.041 0.000 2.374 286 S HA -0.212 4.259 4.470 0.001 0.000 0.227 286 S C 1.975 176.587 174.600 0.020 0.000 1.037 286 S CA 1.662 59.889 58.200 0.045 0.000 1.024 286 S CB -0.881 62.370 63.200 0.084 0.000 0.861 286 S HN 0.615 nan 8.310 nan 0.000 0.456 287 N N 1.966 120.653 118.700 -0.022 0.000 2.104 287 N HA -0.049 4.691 4.740 0.001 0.000 0.190 287 N C 1.565 177.015 175.510 -0.100 0.000 1.024 287 N CA 1.547 54.488 53.050 -0.182 0.000 0.853 287 N CB -0.589 37.563 38.487 -0.559 0.000 1.008 287 N HN 0.435 nan 8.380 nan 0.000 0.424 288 N N -0.101 118.565 118.700 -0.057 0.000 2.120 288 N HA -0.099 4.642 4.740 0.001 0.000 0.188 288 N C 1.770 177.282 175.510 0.003 0.000 1.024 288 N CA 0.807 53.843 53.050 -0.024 0.000 0.852 288 N CB -0.514 37.968 38.487 -0.008 0.000 1.003 288 N HN 0.082 nan 8.380 nan 0.000 0.424 289 V N 1.661 121.582 119.914 0.013 0.000 2.407 289 V HA -0.200 3.920 4.120 0.001 0.000 0.248 289 V C 2.551 178.684 176.094 0.064 0.000 1.055 289 V CA 1.430 63.751 62.300 0.034 0.000 1.049 289 V CB -0.403 31.434 31.823 0.023 0.000 0.662 289 V HN 0.213 nan 8.190 nan 0.000 0.455 290 R N 0.913 121.445 120.500 0.053 0.000 2.075 290 R HA -0.128 4.213 4.340 0.001 0.000 0.232 290 R C 2.146 178.520 176.300 0.122 0.000 1.126 290 R CA 1.713 57.872 56.100 0.100 0.000 0.963 290 R CB -0.488 29.859 30.300 0.079 0.000 0.858 290 R HN 0.453 nan 8.270 nan 0.000 0.435 291 K N -0.355 120.077 120.400 0.053 0.000 2.026 291 K HA -0.049 4.271 4.320 0.001 0.000 0.208 291 K C 2.202 178.798 176.600 -0.007 0.000 1.048 291 K CA 1.851 58.147 56.287 0.015 0.000 0.929 291 K CB -0.159 32.337 32.500 -0.007 0.000 0.713 291 K HN 0.093 nan 8.250 nan 0.000 0.439 292 S N 0.231 115.942 115.700 0.019 0.000 2.368 292 S HA -0.183 4.288 4.470 0.001 0.000 0.225 292 S C 1.728 176.334 174.600 0.009 0.000 1.030 292 S CA 1.210 59.412 58.200 0.005 0.000 0.999 292 S CB -0.367 62.848 63.200 0.025 0.000 0.844 292 S HN 0.341 nan 8.310 nan 0.000 0.459 293 Y N 2.140 122.418 120.300 -0.037 0.000 2.181 293 Y HA -0.148 4.402 4.550 0.001 0.000 0.288 293 Y C 1.951 177.822 175.900 -0.049 0.000 1.146 293 Y CA 1.228 59.311 58.100 -0.029 0.000 1.164 293 Y CB -0.325 38.136 38.460 0.001 0.000 0.982 293 Y HN 0.133 nan 8.280 nan 0.000 0.515 294 I N 0.470 120.994 120.570 -0.076 0.000 2.179 294 I HA -0.303 3.868 4.170 0.001 0.000 0.242 294 I C 2.698 178.597 176.117 -0.364 0.000 1.088 294 I CA 1.573 62.745 61.300 -0.214 0.000 1.357 294 I CB -1.946 35.908 38.000 -0.243 0.000 1.051 294 I HN 0.372 nan 8.210 nan 0.000 0.409 295 A N 0.577 123.226 122.820 -0.285 0.000 1.908 295 A HA -0.256 4.065 4.320 0.001 0.000 0.218 295 A C 2.438 179.856 177.584 -0.276 0.000 1.181 295 A CA 1.873 53.753 52.037 -0.262 0.000 0.627 295 A CB -0.577 18.322 19.000 -0.169 0.000 0.818 295 A HN 0.305 nan 8.150 nan 0.000 0.445 296 K N -0.726 119.509 120.400 -0.276 0.000 2.057 296 K HA -0.159 4.162 4.320 0.001 0.000 0.206 296 K C 2.086 178.477 176.600 -0.348 0.000 1.050 296 K CA 1.480 57.607 56.287 -0.266 0.000 0.935 296 K CB -0.268 32.100 32.500 -0.219 0.000 0.715 296 K HN 0.473 nan 8.250 nan 0.000 0.439 297 Q N 0.584 120.081 119.800 -0.506 0.000 2.135 297 Q HA -0.123 4.218 4.340 0.001 0.000 0.204 297 Q C 2.294 177.975 176.000 -0.531 0.000 0.981 297 Q CA 1.240 56.734 55.803 -0.515 0.000 0.856 297 Q CB -0.264 28.128 28.738 -0.576 0.000 0.902 297 Q HN 0.426 nan 8.270 nan 0.000 0.425 298 I N 0.232 120.448 120.570 -0.589 0.000 2.252 298 I HA -0.264 3.907 4.170 0.001 0.000 0.245 298 I C 2.272 178.209 176.117 -0.300 0.000 1.102 298 I CA 0.829 61.826 61.300 -0.505 0.000 1.385 298 I CB -0.254 37.496 38.000 -0.416 0.000 1.064 298 I HN 0.118 nan 8.210 nan 0.000 0.414 299 I N 1.008 121.428 120.570 -0.250 0.000 2.208 299 I HA -0.327 3.844 4.170 0.001 0.000 0.245 299 I C 2.082 178.106 176.117 -0.156 0.000 1.097 299 I CA 1.366 62.562 61.300 -0.173 0.000 1.363 299 I CB -0.459 37.452 38.000 -0.149 0.000 1.051 299 I HN 0.339 nan 8.210 nan 0.000 0.413 300 N N 0.196 118.789 118.700 -0.178 0.000 2.270 300 N HA -0.090 4.651 4.740 0.001 0.000 0.181 300 N C 1.883 177.318 175.510 -0.126 0.000 1.016 300 N CA 0.950 53.917 53.050 -0.138 0.000 0.870 300 N CB -0.394 38.012 38.487 -0.135 0.000 0.979 300 N HN 0.169 nan 8.380 nan 0.000 0.431 301 V N 1.679 121.495 119.914 -0.163 0.000 2.358 301 V HA -0.142 3.978 4.120 0.001 0.000 0.246 301 V C 2.413 178.449 176.094 -0.097 0.000 1.047 301 V CA 1.060 63.286 62.300 -0.123 0.000 1.035 301 V CB -0.443 31.290 31.823 -0.149 0.000 0.658 301 V HN 0.232 nan 8.190 nan 0.000 0.452 302 L N 0.492 121.648 121.223 -0.112 0.000 1.955 302 L HA -0.249 4.092 4.340 0.001 0.000 0.213 302 L C 2.786 179.614 176.870 -0.069 0.000 1.072 302 L CA 2.552 57.341 54.840 -0.086 0.000 0.755 302 L CB -0.748 41.256 42.059 -0.091 0.000 0.888 302 L HN 0.447 nan 8.230 nan 0.000 0.432 303 K N 0.234 120.592 120.400 -0.071 0.000 2.228 303 K HA -0.237 4.083 4.320 0.001 0.000 0.205 303 K C 1.131 177.702 176.600 -0.048 0.000 1.045 303 K CA 1.769 58.022 56.287 -0.057 0.000 0.931 303 K CB -0.363 32.102 32.500 -0.057 0.000 0.727 303 K HN 0.377 nan 8.250 nan 0.000 0.458 304 E N 1.050 121.219 120.200 -0.051 0.000 2.301 304 E HA 0.044 4.394 4.350 0.001 0.000 0.195 304 E C -0.614 175.964 176.600 -0.036 0.000 1.171 304 E CA -0.057 56.319 56.400 -0.041 0.000 1.142 304 E CB 0.230 29.906 29.700 -0.041 0.000 1.218 304 E HN 0.345 nan 8.360 nan 0.000 0.448 305 Q N 0.333 120.110 119.800 -0.038 0.000 2.323 305 Q HA 0.215 4.555 4.340 0.001 0.000 0.271 305 Q C -1.131 174.850 176.000 -0.032 0.000 1.048 305 Q CA -0.483 55.299 55.803 -0.034 0.000 0.792 305 Q CB 1.961 30.675 28.738 -0.039 0.000 1.280 305 Q HN 0.089 nan 8.270 nan 0.000 0.441 306 E N 1.459 121.643 120.200 -0.028 0.000 1.963 306 E HA 0.333 4.684 4.350 0.001 0.000 0.274 306 E C -1.090 175.494 176.600 -0.026 0.000 1.061 306 E CA -0.169 56.216 56.400 -0.025 0.000 0.847 306 E CB 1.187 30.874 29.700 -0.021 0.000 1.083 306 E HN 0.187 nan 8.360 nan 0.000 0.402 307 S N 2.885 118.569 115.700 -0.027 0.000 2.543 307 S HA 0.283 4.753 4.470 0.001 0.000 0.271 307 S C -1.902 172.682 174.600 -0.026 0.000 1.148 307 S CA -1.338 56.846 58.200 -0.028 0.000 0.914 307 S CB 1.041 64.221 63.200 -0.033 0.000 1.096 307 S HN 0.252 nan 8.310 nan 0.000 0.471 308 P HA -0.037 nan 4.420 nan 0.000 0.216 308 P C 0.181 177.467 177.300 -0.023 0.000 1.153 308 P CA 1.069 64.156 63.100 -0.021 0.000 0.858 308 P CB -0.044 31.645 31.700 -0.019 0.000 0.789 309 V N 0.396 120.294 119.914 -0.026 0.000 2.715 309 V HA 0.347 4.468 4.120 0.001 0.000 0.310 309 V C 0.186 176.259 176.094 -0.034 0.000 1.054 309 V CA -0.879 61.404 62.300 -0.028 0.000 0.928 309 V CB 2.280 34.087 31.823 -0.026 0.000 1.007 309 V HN -0.126 nan 8.190 nan 0.000 0.437 310 K N 2.710 123.088 120.400 -0.036 0.000 2.339 310 K HA 0.618 4.939 4.320 0.001 0.000 0.264 310 K C -1.175 175.397 176.600 -0.046 0.000 0.986 310 K CA -0.417 55.844 56.287 -0.043 0.000 0.866 310 K CB 1.939 34.412 32.500 -0.045 0.000 1.103 310 K HN 0.436 nan 8.250 nan 0.000 0.441 311 V N 3.227 123.107 119.914 -0.055 0.000 2.448 311 V HA 0.334 4.455 4.120 0.001 0.000 0.295 311 V C -0.149 175.902 176.094 -0.073 0.000 1.025 311 V CA -1.026 61.237 62.300 -0.061 0.000 0.859 311 V CB 2.018 33.795 31.823 -0.076 0.000 0.988 311 V HN 0.360 nan 8.190 nan 0.000 0.431 312 V N 3.918 123.800 119.914 -0.052 0.000 2.347 312 V HA 0.588 4.709 4.120 0.001 0.000 0.280 312 V C 0.800 176.882 176.094 -0.021 0.000 1.021 312 V CA -0.307 61.971 62.300 -0.036 0.000 0.847 312 V CB 1.636 33.453 31.823 -0.011 0.000 0.990 312 V HN 0.972 nan 8.190 nan 0.000 0.444 313 G N 4.285 113.033 108.800 -0.086 0.000 2.350 313 G HA2 0.470 4.431 3.960 0.001 0.000 0.306 313 G HA3 0.470 4.431 3.960 0.001 0.000 0.306 313 G C -0.495 174.652 174.900 0.412 0.000 1.094 313 G CA -0.257 44.766 45.100 -0.128 0.000 0.953 313 G HN 0.534 nan 8.290 nan 0.000 0.420 314 V N 4.065 124.302 119.914 0.540 0.000 2.368 314 V HA 0.092 4.212 4.120 0.001 0.000 0.266 314 V C -0.418 175.952 176.094 0.460 0.000 1.045 314 V CA -0.709 61.854 62.300 0.438 0.000 0.899 314 V CB 0.464 32.429 31.823 0.237 0.000 1.006 314 V HN 0.651 nan 8.190 nan 0.000 0.470 315 Y N 7.971 128.456 120.300 0.309 0.000 2.504 315 Y HA 0.569 5.120 4.550 0.001 0.000 0.351 315 Y C 0.361 176.295 175.900 0.056 0.000 0.988 315 Y CA -0.751 57.404 58.100 0.092 0.000 1.239 315 Y CB -0.268 38.276 38.460 0.139 0.000 1.128 315 Y HN 0.715 nan 8.280 nan 0.000 0.525 316 R N 3.981 124.252 120.500 -0.382 0.000 0.993 316 R HA -0.162 4.178 4.340 0.001 0.000 0.431 316 R C -0.887 175.333 176.300 -0.134 0.000 1.365 316 R CA 0.553 56.447 56.100 -0.343 0.000 1.251 316 R CB -1.415 28.644 30.300 -0.401 0.000 3.538 316 R HN 0.969 nan 8.270 nan 0.000 0.512 317 L N 2.087 123.240 121.223 -0.117 0.000 2.966 317 L HA 0.307 4.647 4.340 0.001 0.000 0.262 317 L C 1.154 178.153 176.870 0.216 0.000 1.165 317 L CA -0.292 54.510 54.840 -0.062 0.000 0.978 317 L CB 0.239 42.039 42.059 -0.432 0.000 1.337 317 L HN 0.569 nan 8.230 nan 0.000 0.563 318 I N -0.906 119.812 120.570 0.247 0.000 2.775 318 I HA -0.113 4.058 4.170 0.001 0.000 0.290 318 I C 1.580 177.776 176.117 0.133 0.000 1.203 318 I CA -0.257 61.182 61.300 0.231 0.000 1.433 318 I CB 0.643 38.692 38.000 0.082 0.000 1.354 318 I HN 0.235 nan 8.210 nan 0.000 0.579 319 M N 4.273 123.940 119.600 0.112 0.000 2.557 319 M HA 0.139 4.619 4.480 0.001 0.000 0.259 319 M C 0.338 176.668 176.300 0.051 0.000 1.086 319 M CA 1.026 56.380 55.300 0.090 0.000 1.096 319 M CB -0.515 32.142 32.600 0.094 0.000 1.424 319 M HN 0.766 nan 8.290 nan 0.000 0.488 320 K N -1.760 118.654 120.400 0.023 0.000 2.617 320 K HA 0.542 4.863 4.320 0.001 0.000 0.293 320 K C -1.299 175.297 176.600 -0.007 0.000 1.034 320 K CA -0.716 55.573 56.287 0.003 0.000 0.884 320 K CB 0.414 32.916 32.500 0.003 0.000 1.541 320 K HN -0.067 nan 8.250 nan 0.000 0.409 321 S N 1.912 117.605 115.700 -0.012 0.000 2.552 321 S HA 0.030 4.501 4.470 0.001 0.000 0.289 321 S C 0.155 174.750 174.600 -0.007 0.000 1.304 321 S CA 0.212 58.408 58.200 -0.007 0.000 1.063 321 S CB -0.300 62.898 63.200 -0.003 0.000 0.848 321 S HN 0.828 nan 8.310 nan 0.000 0.499 322 N N -0.303 118.393 118.700 -0.006 0.000 2.815 322 N HA -0.175 4.566 4.740 0.001 0.000 0.247 322 N C 0.126 175.629 175.510 -0.012 0.000 1.030 322 N CA 1.212 54.259 53.050 -0.006 0.000 0.881 322 N CB -1.408 37.078 38.487 -0.003 0.000 1.134 322 N HN 0.639 nan 8.380 nan 0.000 0.582 323 S N 0.904 116.592 115.700 -0.021 0.000 2.600 323 S HA 0.221 4.692 4.470 0.001 0.000 0.265 323 S C 0.812 175.382 174.600 -0.049 0.000 1.325 323 S CA 0.267 58.444 58.200 -0.038 0.000 1.002 323 S CB 0.929 64.103 63.200 -0.043 0.000 0.921 323 S HN 0.310 nan 8.310 nan 0.000 0.554 324 D N 0.318 120.677 120.400 -0.068 0.000 2.535 324 D HA 0.160 4.800 4.640 0.001 0.000 0.229 324 D C -0.308 175.825 176.300 -0.279 0.000 1.238 324 D CA -0.415 53.521 54.000 -0.107 0.000 0.824 324 D CB -0.694 40.093 40.800 -0.022 0.000 1.045 324 D HN 0.548 nan 8.370 nan 0.000 0.500 325 N N -1.015 117.468 118.700 -0.361 0.000 2.853 325 N HA 0.449 5.190 4.740 0.001 0.000 0.258 325 N C -1.061 174.089 175.510 -0.600 0.000 1.444 325 N CA -0.918 51.731 53.050 -0.669 0.000 0.837 325 N CB 0.282 38.605 38.487 -0.274 0.000 1.489 325 N HN -0.127 nan 8.380 nan 0.000 0.529 326 F N -1.844 118.116 119.950 0.017 0.000 2.764 326 F HA 0.483 5.011 4.527 0.001 0.000 0.310 326 F C 0.337 176.160 175.800 0.040 0.000 1.124 326 F CA -0.759 57.252 58.000 0.018 0.000 1.252 326 F CB 0.114 39.118 39.000 0.006 0.000 1.010 326 F HN 0.068 nan 8.300 nan 0.000 0.518 327 R N 2.379 122.949 120.500 0.116 0.000 2.486 327 R HA -0.034 4.307 4.340 0.001 0.000 0.303 327 R C 0.433 176.833 176.300 0.167 0.000 0.958 327 R CA 0.458 56.639 56.100 0.135 0.000 1.077 327 R CB -0.008 30.353 30.300 0.102 0.000 0.921 327 R HN 0.258 nan 8.270 nan 0.000 0.406 328 E N -0.335 119.967 120.200 0.170 0.000 2.660 328 E HA -0.231 4.119 4.350 0.001 0.000 0.260 328 E C -0.375 176.307 176.600 0.137 0.000 1.122 328 E CA 0.951 57.442 56.400 0.152 0.000 0.755 328 E CB -1.376 28.424 29.700 0.167 0.000 1.345 328 E HN 0.587 nan 8.360 nan 0.000 0.421 329 S N -0.607 115.184 115.700 0.151 0.000 2.544 329 S HA 0.250 4.721 4.470 0.001 0.000 0.290 329 S C 1.585 176.261 174.600 0.127 0.000 1.276 329 S CA 0.510 58.798 58.200 0.146 0.000 1.075 329 S CB 0.975 64.281 63.200 0.176 0.000 0.849 329 S HN 0.381 nan 8.310 nan 0.000 0.494 330 A N 5.488 128.386 122.820 0.130 0.000 2.019 330 A HA -0.072 4.249 4.320 0.001 0.000 0.219 330 A C 1.922 179.617 177.584 0.185 0.000 1.164 330 A CA 1.308 53.427 52.037 0.138 0.000 0.644 330 A CB -0.550 18.547 19.000 0.161 0.000 0.805 330 A HN 0.932 nan 8.150 nan 0.000 0.449 331 I N -1.098 119.617 120.570 0.242 0.000 2.756 331 I HA -0.189 3.982 4.170 0.001 0.000 0.262 331 I C 2.094 178.288 176.117 0.128 0.000 1.225 331 I CA 1.108 62.572 61.300 0.272 0.000 1.472 331 I CB -0.074 38.123 38.000 0.328 0.000 1.094 331 I HN 0.279 nan 8.210 nan 0.000 0.454 332 K N 0.299 120.757 120.400 0.097 0.000 2.103 332 K HA -0.139 4.181 4.320 0.001 0.000 0.204 332 K C 1.519 178.143 176.600 0.039 0.000 1.052 332 K CA 1.335 57.654 56.287 0.055 0.000 0.945 332 K CB -0.052 32.481 32.500 0.055 0.000 0.722 332 K HN 0.334 nan 8.250 nan 0.000 0.443 333 D N 0.449 120.875 120.400 0.043 0.000 2.183 333 D HA -0.104 4.537 4.640 0.001 0.000 0.203 333 D C 1.940 178.237 176.300 -0.005 0.000 0.969 333 D CA 0.831 54.843 54.000 0.020 0.000 0.842 333 D CB -0.029 40.781 40.800 0.017 0.000 0.957 333 D HN -0.067 nan 8.370 nan 0.000 0.484 334 V N 1.489 121.394 119.914 -0.014 0.000 2.343 334 V HA -0.207 3.914 4.120 0.001 0.000 0.247 334 V C 2.560 178.621 176.094 -0.055 0.000 1.051 334 V CA 1.018 63.273 62.300 -0.075 0.000 1.036 334 V CB -0.297 31.427 31.823 -0.164 0.000 0.654 334 V HN 0.170 nan 8.190 nan 0.000 0.451 335 I N 0.011 120.572 120.570 -0.015 0.000 2.163 335 I HA -0.265 3.905 4.170 0.001 0.000 0.243 335 I C 2.369 178.478 176.117 -0.013 0.000 1.085 335 I CA 1.739 63.035 61.300 -0.006 0.000 1.347 335 I CB -0.547 37.462 38.000 0.014 0.000 1.044 335 I HN 0.324 nan 8.210 nan 0.000 0.408 336 D N 1.055 121.450 120.400 -0.007 0.000 2.106 336 D HA -0.196 4.445 4.640 0.001 0.000 0.191 336 D C 2.204 178.494 176.300 -0.017 0.000 0.997 336 D CA 1.537 55.533 54.000 -0.007 0.000 0.834 336 D CB -0.310 40.491 40.800 0.002 0.000 0.956 336 D HN 0.338 nan 8.370 nan 0.000 0.448 337 I N 0.523 121.077 120.570 -0.027 0.000 2.208 337 I HA -0.250 3.921 4.170 0.001 0.000 0.245 337 I C 2.461 178.551 176.117 -0.045 0.000 1.097 337 I CA 0.667 61.945 61.300 -0.037 0.000 1.363 337 I CB -0.225 37.745 38.000 -0.051 0.000 1.051 337 I HN 0.017 nan 8.210 nan 0.000 0.413 338 L N 0.452 121.643 121.223 -0.053 0.000 2.083 338 L HA -0.225 4.116 4.340 0.001 0.000 0.209 338 L C 2.511 179.358 176.870 -0.038 0.000 1.083 338 L CA 1.516 56.322 54.840 -0.056 0.000 0.752 338 L CB -0.586 41.438 42.059 -0.059 0.000 0.899 338 L HN 0.209 nan 8.230 nan 0.000 0.433 339 K N -0.242 120.143 120.400 -0.026 0.000 2.209 339 K HA -0.153 4.168 4.320 0.001 0.000 0.204 339 K C 2.194 178.783 176.600 -0.019 0.000 1.048 339 K CA 1.410 57.686 56.287 -0.018 0.000 0.940 339 K CB -0.158 32.335 32.500 -0.011 0.000 0.729 339 K HN 0.218 nan 8.250 nan 0.000 0.451 340 S N 0.473 116.161 115.700 -0.021 0.000 2.537 340 S HA -0.072 4.399 4.470 0.001 0.000 0.240 340 S C 0.585 175.171 174.600 -0.023 0.000 0.981 340 S CA 0.788 58.977 58.200 -0.019 0.000 0.948 340 S CB 0.074 63.262 63.200 -0.020 0.000 0.759 340 S HN 0.001 nan 8.310 nan 0.000 0.531 341 K N 0.628 121.011 120.400 -0.028 0.000 2.296 341 K HA 0.409 4.730 4.320 0.001 0.000 0.243 341 K C -1.102 175.482 176.600 -0.027 0.000 1.082 341 K CA -0.827 55.441 56.287 -0.031 0.000 0.929 341 K CB -0.294 32.181 32.500 -0.042 0.000 1.353 341 K HN -0.032 nan 8.250 nan 0.000 0.536 342 D N 1.058 121.440 120.400 -0.029 0.000 2.622 342 D HA 0.353 4.993 4.640 0.001 0.000 0.262 342 D C -0.979 175.304 176.300 -0.029 0.000 1.189 342 D CA -0.132 53.853 54.000 -0.025 0.000 0.985 342 D CB -0.573 40.213 40.800 -0.023 0.000 0.994 342 D HN 0.270 nan 8.370 nan 0.000 0.513 343 I N 1.705 122.257 120.570 -0.029 0.000 2.418 343 I HA 0.214 4.384 4.170 0.001 0.000 0.287 343 I C 0.307 176.410 176.117 -0.023 0.000 1.008 343 I CA -1.062 60.219 61.300 -0.031 0.000 1.104 343 I CB 1.870 39.845 38.000 -0.040 0.000 1.264 343 I HN -0.081 nan 8.210 nan 0.000 0.438 344 K N 6.966 127.353 120.400 -0.022 0.000 2.368 344 K HA 0.320 4.641 4.320 0.001 0.000 0.282 344 K C -0.854 175.741 176.600 -0.008 0.000 1.035 344 K CA -0.181 56.098 56.287 -0.014 0.000 0.973 344 K CB 0.699 33.189 32.500 -0.016 0.000 0.957 344 K HN 0.461 nan 8.250 nan 0.000 0.474 345 I N 7.165 127.739 120.570 0.006 0.000 2.362 345 I HA 0.291 4.462 4.170 0.001 0.000 0.289 345 I C 0.239 176.387 176.117 0.051 0.000 0.994 345 I CA -0.845 60.470 61.300 0.026 0.000 1.158 345 I CB 1.061 39.077 38.000 0.025 0.000 1.315 345 I HN 0.581 nan 8.210 nan 0.000 0.451 346 I N 4.701 125.323 120.570 0.087 0.000 2.530 346 I HA 0.662 4.832 4.170 0.001 0.000 0.297 346 I C -0.919 175.376 176.117 0.297 0.000 1.011 346 I CA -0.737 60.656 61.300 0.156 0.000 1.107 346 I CB 2.391 40.475 38.000 0.140 0.000 1.285 346 I HN 0.307 nan 8.210 nan 0.000 0.436 347 I N 5.416 126.142 120.570 0.259 0.000 2.465 347 I HA 0.283 4.453 4.170 0.001 0.000 0.291 347 I C -1.409 174.781 176.117 0.121 0.000 1.014 347 I CA -0.793 60.629 61.300 0.204 0.000 1.093 347 I CB 2.111 40.129 38.000 0.031 0.000 1.267 347 I HN 0.598 nan 8.210 nan 0.000 0.431 348 Y N 6.003 126.160 120.300 -0.238 0.000 2.491 348 Y HA 0.491 5.041 4.550 0.001 0.000 0.334 348 Y C -0.524 175.157 175.900 -0.365 0.000 0.969 348 Y CA -0.641 57.185 58.100 -0.458 0.000 1.241 348 Y CB 0.787 38.565 38.460 -1.137 0.000 1.105 348 Y HN 0.520 nan 8.280 nan 0.000 0.503 349 E N 8.606 128.400 120.200 -0.677 0.000 2.580 349 E HA 0.417 4.767 4.350 0.001 0.000 0.248 349 E C -2.517 173.784 176.600 -0.499 0.000 1.018 349 E CA -2.755 53.290 56.400 -0.591 0.000 0.775 349 E CB 1.361 30.829 29.700 -0.387 0.000 1.378 349 E HN 0.384 nan 8.360 nan 0.000 0.401 350 P HA -0.199 nan 4.420 nan 0.000 0.216 350 P C 1.158 178.365 177.300 -0.156 0.000 1.154 350 P CA 1.553 64.447 63.100 -0.343 0.000 0.865 350 P CB 0.099 31.624 31.700 -0.291 0.000 0.789 351 M N -2.207 117.335 119.600 -0.097 0.000 2.632 351 M HA -0.065 4.416 4.480 0.001 0.000 0.256 351 M C 0.393 176.745 176.300 0.086 0.000 1.080 351 M CA 0.509 55.821 55.300 0.020 0.000 1.084 351 M CB -0.286 32.367 32.600 0.088 0.000 1.439 351 M HN -0.051 nan 8.290 nan 0.000 0.509 352 L N -0.390 120.841 121.223 0.012 0.000 2.329 352 L HA 0.279 4.620 4.340 0.001 0.000 0.279 352 L C 0.513 177.366 176.870 -0.027 0.000 1.014 352 L CA 0.150 54.997 54.840 0.012 0.000 0.814 352 L CB 1.067 43.064 42.059 -0.103 0.000 1.257 352 L HN 0.014 nan 8.230 nan 0.000 0.424 353 N N 2.107 120.805 118.700 -0.004 0.000 2.428 353 N HA 0.079 4.819 4.740 0.001 0.000 0.181 353 N C -0.538 174.965 175.510 -0.012 0.000 1.028 353 N CA 0.280 53.325 53.050 -0.009 0.000 0.877 353 N CB 0.508 38.996 38.487 0.002 0.000 1.064 353 N HN 0.669 nan 8.380 nan 0.000 0.434 354 K N 0.341 120.735 120.400 -0.010 0.000 2.527 354 K HA 0.354 4.674 4.320 0.001 0.000 0.260 354 K C -1.345 175.243 176.600 -0.019 0.000 0.937 354 K CA -0.741 55.539 56.287 -0.012 0.000 0.826 354 K CB 1.796 34.295 32.500 -0.002 0.000 1.359 354 K HN -0.092 nan 8.250 nan 0.000 0.434 355 L N 1.854 123.063 121.223 -0.023 0.000 2.439 355 L HA 0.265 4.606 4.340 0.001 0.000 0.259 355 L C 0.393 177.255 176.870 -0.013 0.000 1.129 355 L CA -0.825 53.997 54.840 -0.030 0.000 0.803 355 L CB 0.866 42.906 42.059 -0.032 0.000 1.161 355 L HN 0.705 nan 8.230 nan 0.000 0.462 356 E N 0.168 120.362 120.200 -0.010 0.000 2.492 356 E HA -0.133 4.217 4.350 0.001 0.000 0.266 356 E C 0.744 177.344 176.600 0.001 0.000 1.047 356 E CA 0.159 56.559 56.400 0.000 0.000 0.968 356 E CB 0.383 30.085 29.700 0.003 0.000 0.960 356 E HN 0.543 nan 8.360 nan 0.000 0.452 357 S N 1.562 117.264 115.700 0.004 0.000 2.440 357 S HA -0.181 4.290 4.470 0.001 0.000 0.238 357 S C 1.036 175.639 174.600 0.004 0.000 1.010 357 S CA 1.417 59.620 58.200 0.004 0.000 0.972 357 S CB -0.020 63.184 63.200 0.005 0.000 0.774 357 S HN 0.452 nan 8.310 nan 0.000 0.501 358 E N 0.228 120.431 120.200 0.004 0.000 2.476 358 E HA 0.087 4.438 4.350 0.001 0.000 0.199 358 E C -0.099 176.503 176.600 0.003 0.000 1.021 358 E CA -0.258 56.145 56.400 0.004 0.000 0.907 358 E CB 0.119 29.822 29.700 0.006 0.000 0.974 358 E HN 0.349 nan 8.360 nan 0.000 0.489 359 D N 1.713 122.114 120.400 0.001 0.000 2.531 359 D HA -0.083 4.557 4.640 0.001 0.000 0.239 359 D C 0.628 176.929 176.300 0.001 0.000 1.144 359 D CA 0.661 54.660 54.000 -0.001 0.000 0.869 359 D CB 0.945 41.740 40.800 -0.008 0.000 1.160 359 D HN 0.079 nan 8.370 nan 0.000 0.484 360 Q N 1.251 121.052 119.800 0.002 0.000 2.432 360 Q HA 0.023 4.363 4.340 0.001 0.000 0.205 360 Q C 0.478 176.482 176.000 0.006 0.000 0.945 360 Q CA 0.193 55.998 55.803 0.003 0.000 0.924 360 Q CB 0.293 29.032 28.738 0.001 0.000 1.016 360 Q HN 0.334 nan 8.270 nan 0.000 0.503 361 S N 0.124 115.828 115.700 0.006 0.000 2.600 361 S HA 0.231 4.702 4.470 0.001 0.000 0.265 361 S C -0.137 174.474 174.600 0.019 0.000 1.325 361 S CA -0.473 57.736 58.200 0.015 0.000 1.002 361 S CB 1.314 64.522 63.200 0.012 0.000 0.921 361 S HN -0.025 nan 8.310 nan 0.000 0.554 362 V N 2.486 122.422 119.914 0.036 0.000 2.495 362 V HA 0.365 4.486 4.120 0.001 0.000 0.298 362 V C -0.574 175.558 176.094 0.063 0.000 1.031 362 V CA -0.759 61.566 62.300 0.042 0.000 0.871 362 V CB 1.540 33.390 31.823 0.046 0.000 0.988 362 V HN 0.647 nan 8.190 nan 0.000 0.432 363 L N 6.487 127.737 121.223 0.045 0.000 2.278 363 L HA 0.522 4.863 4.340 0.001 0.000 0.287 363 L C -0.289 176.633 176.870 0.085 0.000 1.072 363 L CA 0.386 55.254 54.840 0.047 0.000 0.819 363 L CB 1.235 43.294 42.059 -0.001 0.000 1.176 363 L HN 0.484 nan 8.230 nan 0.000 0.435 364 V N 5.809 125.816 119.914 0.156 0.000 2.284 364 V HA 0.347 4.467 4.120 0.001 0.000 0.274 364 V C 0.497 176.753 176.094 0.269 0.000 1.023 364 V CA -0.551 61.874 62.300 0.208 0.000 0.808 364 V CB 0.768 32.766 31.823 0.291 0.000 1.035 364 V HN 0.708 nan 8.190 nan 0.000 0.445 365 N N 1.989 120.804 118.700 0.192 0.000 2.398 365 N HA 0.006 4.746 4.740 0.001 0.000 0.188 365 N C 0.461 176.169 175.510 0.330 0.000 1.122 365 N CA 0.233 53.435 53.050 0.253 0.000 0.866 365 N CB 0.289 38.807 38.487 0.050 0.000 0.970 365 N HN 0.685 nan 8.380 nan 0.000 0.462 366 D N 1.197 121.728 120.400 0.219 0.000 2.339 366 D HA -0.010 4.631 4.640 0.001 0.000 0.241 366 D C 1.150 177.505 176.300 0.090 0.000 1.183 366 D CA -0.432 53.651 54.000 0.139 0.000 0.859 366 D CB 1.292 42.150 40.800 0.097 0.000 1.067 366 D HN -0.098 nan 8.370 nan 0.000 0.484 367 L N 5.008 126.201 121.223 -0.050 0.000 2.083 367 L HA -0.088 4.253 4.340 0.001 0.000 0.209 367 L C 1.977 178.808 176.870 -0.064 0.000 1.083 367 L CA 1.694 56.350 54.840 -0.307 0.000 0.752 367 L CB -0.395 41.402 42.059 -0.438 0.000 0.899 367 L HN 0.507 nan 8.230 nan 0.000 0.433 368 E N -0.439 119.750 120.200 -0.019 0.000 2.038 368 E HA -0.241 4.110 4.350 0.001 0.000 0.195 368 E C 1.868 178.485 176.600 0.029 0.000 1.000 368 E CA 1.475 57.877 56.400 0.003 0.000 0.803 368 E CB -0.092 29.611 29.700 0.005 0.000 0.750 368 E HN 0.586 nan 8.360 nan 0.000 0.448 369 N N 0.483 119.214 118.700 0.053 0.000 2.120 369 N HA -0.172 4.568 4.740 0.001 0.000 0.188 369 N C 1.652 177.207 175.510 0.074 0.000 1.024 369 N CA 0.769 53.852 53.050 0.056 0.000 0.852 369 N CB -0.651 37.879 38.487 0.071 0.000 1.003 369 N HN 0.138 nan 8.380 nan 0.000 0.424 370 F N 2.282 122.213 119.950 -0.032 0.000 2.065 370 F HA -0.235 4.293 4.527 0.001 0.000 0.298 370 F C 2.030 177.808 175.800 -0.037 0.000 1.112 370 F CA 1.730 59.716 58.000 -0.022 0.000 1.212 370 F CB -0.150 38.812 39.000 -0.063 0.000 0.975 370 F HN -0.060 nan 8.300 nan 0.000 0.476 371 K N 0.102 120.501 120.400 -0.002 0.000 2.097 371 K HA -0.180 4.141 4.320 0.001 0.000 0.206 371 K C 2.114 178.633 176.600 -0.135 0.000 1.049 371 K CA 1.637 57.855 56.287 -0.114 0.000 0.933 371 K CB -0.241 32.246 32.500 -0.022 0.000 0.717 371 K HN 0.284 nan 8.250 nan 0.000 0.442 372 K N 1.046 121.399 120.400 -0.078 0.000 2.032 372 K HA -0.198 4.123 4.320 0.001 0.000 0.209 372 K C 2.217 178.762 176.600 -0.092 0.000 1.048 372 K CA 1.666 57.913 56.287 -0.066 0.000 0.927 372 K CB -0.005 32.476 32.500 -0.032 0.000 0.712 372 K HN 0.216 nan 8.250 nan 0.000 0.441 373 Q N -0.165 119.566 119.800 -0.116 0.000 2.245 373 Q HA 0.065 4.406 4.340 0.001 0.000 0.201 373 Q C 0.281 176.176 176.000 -0.176 0.000 0.955 373 Q CA 0.217 55.947 55.803 -0.121 0.000 0.870 373 Q CB 0.239 28.922 28.738 -0.092 0.000 0.945 373 Q HN 0.185 nan 8.270 nan 0.000 0.461 374 A N 1.026 123.669 122.820 -0.295 0.000 2.409 374 A HA 0.090 4.410 4.320 0.001 0.000 0.267 374 A C 0.111 177.587 177.584 -0.179 0.000 1.127 374 A CA -0.318 51.537 52.037 -0.303 0.000 0.795 374 A CB 0.293 18.968 19.000 -0.541 0.000 1.061 374 A HN 0.185 nan 8.150 nan 0.000 0.502 375 N N 0.801 119.426 118.700 -0.125 0.000 2.250 375 N HA 0.111 4.851 4.740 0.001 0.000 0.181 375 N C -0.163 175.306 175.510 -0.068 0.000 1.017 375 N CA 1.214 54.215 53.050 -0.083 0.000 0.866 375 N CB -0.035 38.411 38.487 -0.067 0.000 0.985 375 N HN 0.724 nan 8.380 nan 0.000 0.429 376 I N 0.115 120.644 120.570 -0.068 0.000 2.656 376 I HA 0.326 4.497 4.170 0.001 0.000 0.292 376 I C -1.169 174.943 176.117 -0.008 0.000 1.144 376 I CA -0.592 60.695 61.300 -0.022 0.000 1.038 376 I CB 2.882 40.876 38.000 -0.010 0.000 1.244 376 I HN -0.203 nan 8.210 nan 0.000 0.420 377 I N 5.753 126.356 120.570 0.055 0.000 2.339 377 I HA 0.380 4.550 4.170 0.001 0.000 0.290 377 I C -0.583 175.685 176.117 0.253 0.000 0.994 377 I CA -0.825 60.558 61.300 0.137 0.000 1.191 377 I CB 1.725 39.809 38.000 0.141 0.000 1.343 377 I HN 0.161 nan 8.210 nan 0.000 0.458 378 V N 5.431 125.533 119.914 0.314 0.000 2.394 378 V HA 0.513 4.634 4.120 0.001 0.000 0.282 378 V C 0.028 176.398 176.094 0.460 0.000 1.031 378 V CA -0.104 62.444 62.300 0.413 0.000 0.881 378 V CB 1.811 33.829 31.823 0.326 0.000 0.982 378 V HN 0.787 nan 8.190 nan 0.000 0.451 379 T N 3.321 118.146 114.554 0.452 0.000 2.956 379 T HA 0.276 4.627 4.350 0.001 0.000 0.312 379 T C 0.589 175.268 174.700 -0.036 0.000 1.151 379 T CA -0.468 61.815 62.100 0.305 0.000 1.024 379 T CB 1.642 70.728 68.868 0.363 0.000 1.140 379 T HN 0.666 nan 8.240 nan 0.000 0.473 380 N N 2.371 120.952 118.700 -0.198 0.000 2.171 380 N HA 0.090 4.831 4.740 0.001 0.000 0.184 380 N C 0.103 175.425 175.510 -0.313 0.000 1.021 380 N CA 1.169 53.869 53.050 -0.584 0.000 0.854 380 N CB 0.230 38.536 38.487 -0.301 0.000 0.994 380 N HN 0.364 nan 8.380 nan 0.000 0.426 381 R N -0.641 119.803 120.500 -0.093 0.000 2.513 381 R HA 0.273 4.614 4.340 0.001 0.000 0.301 381 R C -1.402 174.964 176.300 0.111 0.000 0.968 381 R CA -0.736 55.360 56.100 -0.006 0.000 0.872 381 R CB 0.665 30.965 30.300 -0.000 0.000 1.177 381 R HN 0.128 nan 8.270 nan 0.000 0.444 382 Y N 1.902 122.199 120.300 -0.006 0.000 2.457 382 Y HA 0.181 4.732 4.550 0.001 0.000 0.341 382 Y C -0.044 175.892 175.900 0.060 0.000 1.240 382 Y CA 0.839 58.949 58.100 0.017 0.000 1.437 382 Y CB 0.713 39.147 38.460 -0.044 0.000 1.328 382 Y HN 0.510 nan 8.280 nan 0.000 0.588 383 D N 3.293 123.267 120.400 -0.709 0.000 2.819 383 D HA 0.121 4.761 4.640 0.001 0.000 0.232 383 D C -0.100 175.826 176.300 -0.624 0.000 1.160 383 D CA -0.479 53.296 54.000 -0.375 0.000 0.858 383 D CB 1.442 42.245 40.800 0.004 0.000 1.610 383 D HN 0.676 nan 8.370 nan 0.000 0.481 384 N N 1.274 119.866 118.700 -0.181 0.000 2.258 384 N HA -0.196 4.545 4.740 0.001 0.000 0.187 384 N C 1.101 176.541 175.510 -0.117 0.000 1.012 384 N CA 0.934 53.946 53.050 -0.064 0.000 0.870 384 N CB 0.010 38.512 38.487 0.024 0.000 0.977 384 N HN 0.656 nan 8.380 nan 0.000 0.434 385 E N 0.374 120.485 120.200 -0.148 0.000 2.461 385 E HA -0.028 4.322 4.350 0.001 0.000 0.196 385 E C 0.957 177.419 176.600 -0.230 0.000 1.129 385 E CA 0.237 56.559 56.400 -0.130 0.000 0.902 385 E CB -0.173 29.491 29.700 -0.059 0.000 0.963 385 E HN 0.350 nan 8.360 nan 0.000 0.503 386 L N 0.348 121.371 121.223 -0.333 0.000 2.858 386 L HA 0.116 4.456 4.340 0.001 0.000 0.251 386 L C 2.252 179.066 176.870 -0.095 0.000 1.149 386 L CA -0.120 54.518 54.840 -0.337 0.000 0.955 386 L CB 0.167 41.855 42.059 -0.619 0.000 1.289 386 L HN 0.224 nan 8.230 nan 0.000 0.542 387 Q N 1.266 121.058 119.800 -0.013 0.000 2.181 387 Q HA -0.240 4.100 4.340 0.001 0.000 0.205 387 Q C 1.441 177.460 176.000 0.031 0.000 0.980 387 Q CA 2.140 57.990 55.803 0.079 0.000 0.862 387 Q CB 0.178 28.956 28.738 0.067 0.000 0.905 387 Q HN 0.616 nan 8.270 nan 0.000 0.429 388 D N -0.432 119.965 120.400 -0.005 0.000 2.348 388 D HA -0.105 4.535 4.640 0.001 0.000 0.216 388 D C 1.280 177.574 176.300 -0.010 0.000 0.970 388 D CA 1.069 55.064 54.000 -0.009 0.000 0.889 388 D CB 0.074 40.862 40.800 -0.019 0.000 0.912 388 D HN 0.255 nan 8.370 nan 0.000 0.524 389 V N -3.639 116.269 119.914 -0.011 0.000 3.078 389 V HA 0.300 4.421 4.120 0.001 0.000 0.344 389 V C 1.782 177.888 176.094 0.019 0.000 1.409 389 V CA -0.632 61.662 62.300 -0.009 0.000 1.146 389 V CB -0.172 31.634 31.823 -0.029 0.000 1.126 389 V HN -0.078 nan 8.190 nan 0.000 0.513 390 K N 1.789 122.216 120.400 0.045 0.000 2.077 390 K HA -0.255 4.066 4.320 0.001 0.000 0.213 390 K C 1.656 178.285 176.600 0.048 0.000 1.051 390 K CA 2.424 58.759 56.287 0.081 0.000 0.929 390 K CB -0.087 32.448 32.500 0.058 0.000 0.715 390 K HN 0.586 nan 8.250 nan 0.000 0.451 391 N N 1.000 119.713 118.700 0.022 0.000 2.571 391 N HA -0.102 4.639 4.740 0.001 0.000 0.189 391 N C 0.499 176.025 175.510 0.026 0.000 1.154 391 N CA 0.999 54.058 53.050 0.016 0.000 0.907 391 N CB 0.219 38.709 38.487 0.004 0.000 0.977 391 N HN 0.484 nan 8.380 nan 0.000 0.449 392 K N -0.889 119.530 120.400 0.032 0.000 2.478 392 K HA 0.262 4.582 4.320 0.001 0.000 0.205 392 K C -0.367 176.278 176.600 0.074 0.000 1.033 392 K CA -0.190 56.119 56.287 0.036 0.000 1.091 392 K CB 0.568 33.070 32.500 0.003 0.000 0.844 392 K HN -0.251 nan 8.250 nan 0.000 0.507 393 V N 2.368 122.343 119.914 0.103 0.000 2.394 393 V HA 0.205 4.326 4.120 0.001 0.000 0.282 393 V C -1.218 174.994 176.094 0.196 0.000 1.031 393 V CA -0.801 61.593 62.300 0.157 0.000 0.881 393 V CB 0.542 32.475 31.823 0.183 0.000 0.982 393 V HN 0.290 nan 8.190 nan 0.000 0.451 394 Y N 4.645 125.021 120.300 0.127 0.000 2.331 394 Y HA 0.685 5.235 4.550 0.001 0.000 0.338 394 Y C 0.109 176.147 175.900 0.231 0.000 0.976 394 Y CA 0.195 58.380 58.100 0.141 0.000 1.137 394 Y CB 1.526 40.054 38.460 0.114 0.000 1.172 394 Y HN 0.654 nan 8.280 nan 0.000 0.478 395 S N 4.973 120.428 115.700 -0.409 0.000 2.567 395 S HA 0.492 4.963 4.470 0.001 0.000 0.270 395 S C -0.479 173.902 174.600 -0.364 0.000 1.152 395 S CA -0.862 57.185 58.200 -0.256 0.000 0.835 395 S CB 1.190 64.349 63.200 -0.068 0.000 1.115 395 S HN 0.740 nan 8.310 nan 0.000 0.459 396 R N 1.359 121.714 120.500 -0.242 0.000 2.397 396 R HA 0.243 4.584 4.340 0.001 0.000 0.241 396 R C -0.374 175.837 176.300 -0.148 0.000 0.914 396 R CA -0.275 55.734 56.100 -0.151 0.000 1.071 396 R CB -0.708 29.596 30.300 0.007 0.000 1.116 396 R HN 0.670 nan 8.270 nan 0.000 0.524 397 D N 0.907 121.201 120.400 -0.177 0.000 2.487 397 D HA -0.015 4.626 4.640 0.001 0.000 0.243 397 D C 1.010 177.192 176.300 -0.197 0.000 1.154 397 D CA 0.481 54.392 54.000 -0.148 0.000 0.876 397 D CB 0.644 41.387 40.800 -0.094 0.000 1.161 397 D HN 0.039 nan 8.370 nan 0.000 0.478 398 I N 2.074 122.490 120.570 -0.256 0.000 3.518 398 I HA 0.001 4.172 4.170 0.001 0.000 0.260 398 I C 1.169 176.979 176.117 -0.511 0.000 1.148 398 I CA -0.140 60.867 61.300 -0.490 0.000 1.440 398 I CB -0.024 37.490 38.000 -0.809 0.000 1.485 398 I HN 0.265 nan 8.210 nan 0.000 0.456 399 F N 1.596 121.507 119.950 -0.064 0.000 2.765 399 F HA 0.345 4.873 4.527 0.001 0.000 0.302 399 F C 1.586 177.359 175.800 -0.045 0.000 1.111 399 F CA 0.226 58.193 58.000 -0.056 0.000 1.359 399 F CB -0.475 38.492 39.000 -0.054 0.000 1.097 399 F HN 0.181 nan 8.300 nan 0.000 0.577 400 G N 1.818 110.668 108.800 0.083 0.000 2.295 400 G HA2 -0.281 3.679 3.960 0.001 0.000 0.287 400 G HA3 -0.281 3.679 3.960 0.001 0.000 0.287 400 G C 0.079 175.016 174.900 0.060 0.000 1.055 400 G CA 0.461 45.601 45.100 0.067 0.000 0.922 400 G HN 0.631 nan 8.290 nan 0.000 0.503 401 R N -1.878 118.652 120.500 0.049 0.000 2.756 401 R HA 0.655 4.996 4.340 0.001 0.000 0.273 401 R C -0.199 176.093 176.300 -0.013 0.000 1.030 401 R CA -0.585 55.527 56.100 0.020 0.000 0.887 401 R CB 0.336 30.648 30.300 0.021 0.000 1.274 401 R HN 0.083 nan 8.270 nan 0.000 0.461 402 D N 0.000 120.382 120.400 -0.030 0.000 6.856 402 D HA 0.000 4.641 4.640 0.001 0.000 0.175 402 D CA 0.000 53.956 54.000 -0.074 0.000 0.868 402 D CB 0.000 40.697 40.800 -0.172 0.000 0.688 402 D HN 0.000 nan 8.370 nan 0.000 0.683