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 3bw3_1_A DATA FIRST_RESID 3 DATA SEQUENCE SALTDLFPLP IVQAPMAGGV SVPQLAAAVC EAGGLGFLAA GYKTADGMYQ DATA SEQUENCE EIKRLRGLTG RPFGVNVFMP QPELXXXGAV EVYAHQLAGE AAWYETELGD DATA SEQUENCE PDGGRDDGYD AKLAVLLDDP VPVVSFHFGV PDREVIARLR RAGTLTLVTA DATA SEQUENCE TTPEEARAVE AAGADAVIAQ GVEAGGDQGT HRDSSEDDGA GIGLLSLLAQ DATA SEQUENCE VREAVDIPVV AAGGIMRGGQ IAAVLAAGAD AAQLGTAFLA TDESGAPGPH DATA SEQUENCE KRALTDPLFA RTRLTRAFTG RPARSLVNRF LREHGPYAPA AYPDVHHLTS DATA SEQUENCE PLRKAAAKAG DAQGMALWAG QGHRMARELP AGRLVEVLAA ELAEARTAL 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.569 174.600 -0.052 0.000 1.055 3 S CA 0.000 58.176 58.200 -0.039 0.000 1.107 3 S CB 0.000 63.173 63.200 -0.044 0.000 0.593 4 A N 4.087 126.889 122.820 -0.031 0.000 1.958 4 A HA -0.081 4.239 4.320 0.000 0.000 0.221 4 A C 1.963 179.526 177.584 -0.036 0.000 1.178 4 A CA 2.116 54.136 52.037 -0.028 0.000 0.642 4 A CB -0.673 18.322 19.000 -0.008 0.000 0.816 4 A HN 1.143 nan 8.150 nan 0.000 0.453 5 L N -0.577 120.632 121.223 -0.024 0.000 1.976 5 L HA -0.100 4.240 4.340 0.000 0.000 0.209 5 L C 2.402 179.146 176.870 -0.210 0.000 1.071 5 L CA 2.909 57.749 54.840 0.001 0.000 0.746 5 L CB -1.203 40.895 42.059 0.065 0.000 0.890 5 L HN 0.309 nan 8.230 nan 0.000 0.432 6 T N -0.386 113.992 114.554 -0.294 0.000 2.962 6 T HA -0.125 4.226 4.350 0.000 0.000 0.270 6 T C 1.370 175.799 174.700 -0.452 0.000 1.088 6 T CA 1.251 63.032 62.100 -0.530 0.000 1.127 6 T CB -0.373 68.321 68.868 -0.290 0.000 0.883 6 T HN 0.435 nan 8.240 nan 0.000 0.493 7 D N 0.968 121.220 120.400 -0.246 0.000 2.264 7 D HA 0.043 4.683 4.640 0.000 0.000 0.208 7 D C 2.001 178.219 176.300 -0.136 0.000 0.966 7 D CA 0.469 54.375 54.000 -0.157 0.000 0.864 7 D CB -0.020 40.728 40.800 -0.087 0.000 0.933 7 D HN 0.362 nan 8.370 nan 0.000 0.499 8 L N -0.219 120.916 121.223 -0.147 0.000 2.093 8 L HA -0.053 4.287 4.340 0.000 0.000 0.208 8 L C 0.540 177.506 176.870 0.159 0.000 1.085 8 L CA 0.822 55.686 54.840 0.039 0.000 0.755 8 L CB -0.034 42.155 42.059 0.218 0.000 0.904 8 L HN -0.010 nan 8.230 nan 0.000 0.435 9 F N -4.372 115.574 119.950 -0.007 0.000 2.601 9 F HA 0.451 4.978 4.527 0.000 0.000 0.309 9 F C -2.042 173.764 175.800 0.009 0.000 1.089 9 F CA -2.194 55.806 58.000 0.001 0.000 0.940 9 F CB 0.042 39.044 39.000 0.003 0.000 1.273 9 F HN -0.331 nan 8.300 nan 0.000 0.450 10 P HA -0.087 nan 4.420 nan 0.000 0.215 10 P C 0.045 177.383 177.300 0.063 0.000 1.153 10 P CA 1.323 64.454 63.100 0.052 0.000 0.853 10 P CB 0.663 32.406 31.700 0.072 0.000 0.788 11 L N 1.432 122.765 121.223 0.183 0.000 2.322 11 L HA 0.350 4.690 4.340 0.000 0.000 0.279 11 L C -1.786 175.248 176.870 0.273 0.000 1.036 11 L CA -2.399 52.548 54.840 0.179 0.000 0.807 11 L CB 1.574 43.736 42.059 0.172 0.000 1.226 11 L HN -0.175 nan 8.230 nan 0.000 0.433 12 P HA 0.130 nan 4.420 nan 0.000 0.237 12 P C -0.476 176.977 177.300 0.255 0.000 1.723 12 P CA 0.481 63.698 63.100 0.195 0.000 0.882 12 P CB -0.324 31.429 31.700 0.088 0.000 1.810 13 I N 0.027 120.793 120.570 0.327 0.000 2.436 13 I HA 0.312 4.482 4.170 0.000 0.000 0.289 13 I C -0.227 175.982 176.117 0.154 0.000 1.010 13 I CA -1.117 60.324 61.300 0.235 0.000 1.098 13 I CB 2.705 40.838 38.000 0.222 0.000 1.266 13 I HN -0.271 nan 8.210 nan 0.000 0.434 14 V N 5.735 125.724 119.914 0.125 0.000 2.540 14 V HA 0.286 4.406 4.120 0.000 0.000 0.302 14 V C -0.069 176.030 176.094 0.008 0.000 1.035 14 V CA -0.686 61.626 62.300 0.021 0.000 0.873 14 V CB 1.821 33.690 31.823 0.076 0.000 0.992 14 V HN 0.707 nan 8.190 nan 0.000 0.428 15 Q N 3.916 123.624 119.800 -0.153 0.000 2.314 15 Q HA 0.510 4.850 4.340 0.000 0.000 0.257 15 Q C 0.028 175.950 176.000 -0.130 0.000 0.975 15 Q CA -0.407 55.199 55.803 -0.329 0.000 0.933 15 Q CB 1.513 29.782 28.738 -0.782 0.000 1.195 15 Q HN 0.905 nan 8.270 nan 0.000 0.426 16 A N 7.051 129.812 122.820 -0.099 0.000 2.498 16 A HA 0.315 4.635 4.320 0.000 0.000 0.239 16 A C -2.137 175.324 177.584 -0.205 0.000 1.068 16 A CA -0.978 50.929 52.037 -0.216 0.000 0.766 16 A CB -0.168 18.747 19.000 -0.142 0.000 1.003 16 A HN 0.658 nan 8.150 nan 0.000 0.497 17 P HA 0.254 nan 4.420 nan 0.000 0.276 17 P C -0.914 176.305 177.300 -0.135 0.000 1.230 17 P CA 0.333 63.333 63.100 -0.166 0.000 0.776 17 P CB 0.699 32.264 31.700 -0.225 0.000 0.888 18 M N 2.372 121.943 119.600 -0.048 0.000 2.124 18 M HA 0.442 4.922 4.480 0.000 0.000 0.280 18 M C 0.246 176.585 176.300 0.063 0.000 0.954 18 M CA -0.656 54.647 55.300 0.005 0.000 0.958 18 M CB 2.413 35.032 32.600 0.033 0.000 1.611 18 M HN 0.317 nan 8.290 nan 0.000 0.449 19 A N 1.940 124.832 122.820 0.120 0.000 2.262 19 A HA 0.733 5.054 4.320 0.000 0.000 0.273 19 A C 1.250 178.995 177.584 0.269 0.000 1.202 19 A CA 0.543 52.693 52.037 0.188 0.000 0.811 19 A CB -0.414 18.765 19.000 0.298 0.000 1.159 19 A HN 1.365 nan 8.150 nan 0.000 0.505 20 G N -2.565 106.420 108.800 0.308 0.000 2.147 20 G HA2 0.235 4.195 3.960 0.000 0.000 0.244 20 G HA3 0.235 4.195 3.960 0.000 0.000 0.244 20 G C 1.562 176.556 174.900 0.156 0.000 1.005 20 G CA 0.955 46.213 45.100 0.263 0.000 0.713 20 G HN 2.733 nan 8.290 nan 0.000 0.515 21 G N -2.715 106.157 108.800 0.120 0.000 2.143 21 G HA2 -0.144 3.816 3.960 0.000 0.000 0.248 21 G HA3 -0.144 3.816 3.960 0.000 0.000 0.248 21 G C 1.226 176.155 174.900 0.049 0.000 0.991 21 G CA 1.097 46.238 45.100 0.069 0.000 0.689 21 G HN 1.463 nan 8.290 nan 0.000 0.522 22 V N 0.464 120.415 119.914 0.061 0.000 2.331 22 V HA 0.019 4.139 4.120 0.000 0.000 0.242 22 V C 2.190 178.292 176.094 0.013 0.000 1.034 22 V CA 2.231 64.552 62.300 0.036 0.000 1.027 22 V CB -0.139 31.714 31.823 0.051 0.000 0.667 22 V HN 0.410 nan 8.190 nan 0.000 0.457 23 S N 1.650 117.356 115.700 0.010 0.000 3.456 23 S HA 0.213 4.683 4.470 0.000 0.000 0.229 23 S C 0.252 174.830 174.600 -0.036 0.000 1.416 23 S CA -0.266 57.924 58.200 -0.016 0.000 1.197 23 S CB -0.766 62.426 63.200 -0.013 0.000 1.201 23 S HN 0.427 nan 8.310 nan 0.000 0.479 24 V N -0.380 119.514 119.914 -0.034 0.000 3.139 24 V HA 0.168 4.288 4.120 0.000 0.000 0.307 24 V C -1.536 174.509 176.094 -0.082 0.000 1.095 24 V CA -1.454 60.817 62.300 -0.049 0.000 1.160 24 V CB -0.285 31.516 31.823 -0.036 0.000 1.003 24 V HN 0.166 nan 8.190 nan 0.000 0.489 25 P HA -0.168 nan 4.420 nan 0.000 0.217 25 P C 1.601 178.823 177.300 -0.129 0.000 1.151 25 P CA 1.593 64.603 63.100 -0.150 0.000 0.849 25 P CB 0.018 31.626 31.700 -0.153 0.000 0.787 26 Q N -1.318 118.428 119.800 -0.090 0.000 2.170 26 Q HA -0.143 4.197 4.340 0.000 0.000 0.203 26 Q C 1.993 177.953 176.000 -0.066 0.000 0.976 26 Q CA 1.090 56.851 55.803 -0.070 0.000 0.858 26 Q CB -1.210 27.500 28.738 -0.047 0.000 0.907 26 Q HN 0.217 nan 8.270 nan 0.000 0.433 27 L N 0.045 121.227 121.223 -0.068 0.000 2.007 27 L HA 0.016 4.356 4.340 0.000 0.000 0.205 27 L C 1.988 178.785 176.870 -0.122 0.000 1.073 27 L CA 2.106 56.904 54.840 -0.069 0.000 0.744 27 L CB -1.204 40.821 42.059 -0.056 0.000 0.898 27 L HN 0.141 nan 8.230 nan 0.000 0.435 28 A N -0.087 122.648 122.820 -0.142 0.000 1.892 28 A HA -0.223 4.097 4.320 0.000 0.000 0.218 28 A C 2.468 179.956 177.584 -0.160 0.000 1.188 28 A CA 2.444 54.378 52.037 -0.172 0.000 0.631 28 A CB -1.408 17.475 19.000 -0.196 0.000 0.822 28 A HN 0.649 nan 8.150 nan 0.000 0.447 29 A N -0.314 122.419 122.820 -0.145 0.000 1.883 29 A HA 0.108 4.428 4.320 0.000 0.000 0.217 29 A C 2.540 180.079 177.584 -0.076 0.000 1.186 29 A CA 2.392 54.362 52.037 -0.112 0.000 0.624 29 A CB -1.104 17.833 19.000 -0.105 0.000 0.822 29 A HN 1.177 nan 8.150 nan 0.000 0.444 30 A N -0.690 122.091 122.820 -0.065 0.000 1.902 30 A HA 0.008 4.329 4.320 0.000 0.000 0.217 30 A C 2.245 179.811 177.584 -0.030 0.000 1.181 30 A CA 1.807 53.826 52.037 -0.030 0.000 0.623 30 A CB -0.918 18.079 19.000 -0.004 0.000 0.818 30 A HN 0.397 nan 8.150 nan 0.000 0.443 31 V N -0.780 119.080 119.914 -0.089 0.000 2.295 31 V HA -0.321 3.799 4.120 0.000 0.000 0.246 31 V C 2.680 178.723 176.094 -0.084 0.000 1.049 31 V CA 2.028 64.255 62.300 -0.122 0.000 1.024 31 V CB -1.152 30.468 31.823 -0.338 0.000 0.648 31 V HN 0.716 nan 8.190 nan 0.000 0.447 32 C N -0.154 119.089 119.300 -0.096 0.000 2.413 32 C HA -0.146 4.314 4.460 0.000 0.000 0.276 32 C C 2.703 177.685 174.990 -0.015 0.000 1.236 32 C CA 0.782 59.763 59.018 -0.062 0.000 1.735 32 C CB -1.041 26.672 27.740 -0.046 0.000 2.031 32 C HN 0.559 nan 8.230 nan 0.000 0.474 33 E N 0.619 120.812 120.200 -0.012 0.000 2.333 33 E HA -0.072 4.279 4.350 0.000 0.000 0.198 33 E C 2.012 178.624 176.600 0.021 0.000 1.007 33 E CA 1.156 57.559 56.400 0.005 0.000 0.845 33 E CB -0.340 29.360 29.700 -0.001 0.000 0.766 33 E HN 0.709 nan 8.360 nan 0.000 0.507 34 A N -0.416 122.420 122.820 0.027 0.000 2.275 34 A HA 0.382 4.703 4.320 0.000 0.000 0.212 34 A C 1.596 179.218 177.584 0.064 0.000 1.201 34 A CA 0.882 52.948 52.037 0.048 0.000 0.843 34 A CB 0.144 19.183 19.000 0.065 0.000 0.873 34 A HN 0.243 nan 8.150 nan 0.000 0.492 35 G N -2.149 106.689 108.800 0.063 0.000 2.179 35 G HA2 -0.009 3.951 3.960 0.000 0.000 0.220 35 G HA3 -0.009 3.951 3.960 0.000 0.000 0.220 35 G C 0.693 175.682 174.900 0.149 0.000 0.990 35 G CA 0.159 45.323 45.100 0.105 0.000 0.646 35 G HN 1.304 nan 8.290 nan 0.000 0.517 36 G N -0.887 107.950 108.800 0.062 0.000 2.557 36 G HA2 0.697 4.657 3.960 0.000 0.000 0.302 36 G HA3 0.697 4.657 3.960 0.000 0.000 0.302 36 G C -0.593 174.123 174.900 -0.308 0.000 1.311 36 G CA -0.521 44.569 45.100 -0.017 0.000 1.030 36 G HN 0.963 nan 8.290 nan 0.000 0.509 37 L N 1.199 122.058 121.223 -0.607 0.000 2.277 37 L HA 0.648 4.988 4.340 0.000 0.000 0.284 37 L C 0.716 177.383 176.870 -0.339 0.000 1.028 37 L CA -0.385 54.021 54.840 -0.722 0.000 0.835 37 L CB 0.652 41.955 42.059 -1.261 0.000 1.215 37 L HN 0.583 nan 8.230 nan 0.000 0.425 38 G N 3.407 112.052 108.800 -0.259 0.000 2.503 38 G HA2 0.408 4.368 3.960 0.000 0.000 0.257 38 G HA3 0.408 4.368 3.960 0.000 0.000 0.257 38 G C -1.189 173.626 174.900 -0.141 0.000 1.214 38 G CA -0.195 44.793 45.100 -0.187 0.000 0.839 38 G HN 0.447 nan 8.290 nan 0.000 0.559 39 F N -0.444 119.406 119.950 -0.167 0.000 2.565 39 F HA 0.524 5.051 4.527 0.000 0.000 0.313 39 F C 0.057 175.788 175.800 -0.115 0.000 1.091 39 F CA -0.652 57.284 58.000 -0.106 0.000 0.915 39 F CB 2.303 41.226 39.000 -0.127 0.000 1.208 39 F HN 0.160 nan 8.300 nan 0.000 0.453 40 L N 2.815 124.099 121.223 0.102 0.000 2.331 40 L HA 0.779 5.120 4.340 0.000 0.000 0.275 40 L C -0.458 176.446 176.870 0.057 0.000 1.022 40 L CA -1.050 53.798 54.840 0.014 0.000 0.812 40 L CB 1.807 43.830 42.059 -0.060 0.000 1.257 40 L HN 0.679 nan 8.230 nan 0.000 0.435 41 A N 1.625 124.436 122.820 -0.016 0.000 2.258 41 A HA 0.658 4.978 4.320 0.000 0.000 0.316 41 A C 0.482 177.980 177.584 -0.143 0.000 1.279 41 A CA -0.212 51.775 52.037 -0.084 0.000 0.876 41 A CB 1.300 20.254 19.000 -0.078 0.000 1.170 41 A HN 0.872 nan 8.150 nan 0.000 0.520 42 A N 2.575 125.262 122.820 -0.221 0.000 2.238 42 A HA 0.446 4.766 4.320 0.000 0.000 0.210 42 A C 1.351 178.697 177.584 -0.396 0.000 1.179 42 A CA 0.644 52.548 52.037 -0.223 0.000 0.827 42 A CB -0.435 18.465 19.000 -0.167 0.000 0.856 42 A HN 1.412 nan 8.150 nan 0.000 0.488 43 G N -1.487 106.845 108.800 -0.781 0.000 2.225 43 G HA2 0.248 4.208 3.960 0.000 0.000 0.245 43 G HA3 0.248 4.208 3.960 0.000 0.000 0.245 43 G C 0.239 174.799 174.900 -0.566 0.000 1.249 43 G CA 0.512 44.776 45.100 -1.394 0.000 0.919 43 G HN 0.563 nan 8.290 nan 0.000 0.486 44 Y N -1.023 119.224 120.300 -0.089 0.000 4.929 44 Y HA -0.238 4.313 4.550 0.000 0.000 0.253 44 Y C 1.421 177.350 175.900 0.049 0.000 0.946 44 Y CA 0.987 59.129 58.100 0.069 0.000 1.905 44 Y CB -1.989 36.560 38.460 0.148 0.000 1.400 44 Y HN 0.613 nan 8.280 nan 0.000 0.531 45 K N 0.552 121.002 120.400 0.083 0.000 2.132 45 K HA 0.602 4.922 4.320 0.000 0.000 0.241 45 K C 0.865 177.499 176.600 0.055 0.000 1.000 45 K CA -0.133 56.194 56.287 0.067 0.000 0.911 45 K CB 0.971 33.483 32.500 0.020 0.000 1.093 45 K HN 0.172 nan 8.250 nan 0.000 0.460 46 T N -2.320 112.266 114.554 0.053 0.000 2.874 46 T HA 0.290 4.640 4.350 0.000 0.000 0.281 46 T C 1.263 175.985 174.700 0.037 0.000 0.994 46 T CA -0.442 61.687 62.100 0.048 0.000 1.015 46 T CB 1.452 70.348 68.868 0.047 0.000 1.028 46 T HN 0.557 nan 8.240 nan 0.000 0.523 47 A N 0.539 123.378 122.820 0.031 0.000 1.940 47 A HA -0.105 4.215 4.320 0.000 0.000 0.219 47 A C 2.000 179.614 177.584 0.050 0.000 1.176 47 A CA 2.151 54.199 52.037 0.017 0.000 0.631 47 A CB -1.280 17.715 19.000 -0.008 0.000 0.814 47 A HN 1.010 nan 8.150 nan 0.000 0.446 48 D N -0.914 119.524 120.400 0.063 0.000 2.117 48 D HA -0.016 4.624 4.640 0.000 0.000 0.198 48 D C 2.013 178.371 176.300 0.096 0.000 0.982 48 D CA 1.587 55.651 54.000 0.105 0.000 0.828 48 D CB -0.454 40.392 40.800 0.077 0.000 0.967 48 D HN 0.291 nan 8.370 nan 0.000 0.464 49 G N 0.540 109.376 108.800 0.059 0.000 2.440 49 G HA2 -0.323 3.637 3.960 0.000 0.000 0.218 49 G HA3 -0.323 3.637 3.960 0.000 0.000 0.218 49 G C 1.621 176.543 174.900 0.037 0.000 1.154 49 G CA 1.023 46.146 45.100 0.039 0.000 0.767 49 G HN 0.359 nan 8.290 nan 0.000 0.552 50 M N -1.144 118.485 119.600 0.047 0.000 2.086 50 M HA -0.076 4.404 4.480 0.000 0.000 0.261 50 M C 2.413 178.777 176.300 0.107 0.000 1.067 50 M CA 1.508 56.834 55.300 0.043 0.000 1.116 50 M CB -0.294 32.321 32.600 0.025 0.000 1.348 50 M HN 0.226 nan 8.290 nan 0.000 0.407 51 Y N 1.619 121.903 120.300 -0.028 0.000 2.207 51 Y HA -0.254 4.296 4.550 0.000 0.000 0.287 51 Y C 2.417 178.298 175.900 -0.032 0.000 1.156 51 Y CA 1.608 59.694 58.100 -0.023 0.000 1.182 51 Y CB -0.604 37.846 38.460 -0.016 0.000 0.979 51 Y HN 0.402 nan 8.280 nan 0.000 0.521 52 Q N 0.350 120.134 119.800 -0.027 0.000 2.124 52 Q HA -0.172 4.168 4.340 0.000 0.000 0.202 52 Q C 2.130 178.052 176.000 -0.130 0.000 0.977 52 Q CA 1.721 57.447 55.803 -0.128 0.000 0.850 52 Q CB -0.371 28.328 28.738 -0.065 0.000 0.901 52 Q HN 0.643 nan 8.270 nan 0.000 0.429 53 E N 0.229 120.378 120.200 -0.085 0.000 2.072 53 E HA -0.101 4.250 4.350 0.000 0.000 0.191 53 E C 2.170 178.667 176.600 -0.173 0.000 0.985 53 E CA 0.546 56.877 56.400 -0.116 0.000 0.801 53 E CB -0.093 29.552 29.700 -0.091 0.000 0.750 53 E HN 0.330 nan 8.360 nan 0.000 0.452 54 I N 1.360 121.858 120.570 -0.120 0.000 2.163 54 I HA -0.320 3.850 4.170 0.000 0.000 0.243 54 I C 2.371 178.384 176.117 -0.173 0.000 1.085 54 I CA 1.368 62.595 61.300 -0.121 0.000 1.347 54 I CB -0.232 37.844 38.000 0.126 0.000 1.044 54 I HN 0.043 nan 8.210 nan 0.000 0.408 55 K N 0.345 120.613 120.400 -0.220 0.000 2.026 55 K HA -0.237 4.083 4.320 0.000 0.000 0.208 55 K C 2.263 178.754 176.600 -0.182 0.000 1.048 55 K CA 1.551 57.697 56.287 -0.233 0.000 0.929 55 K CB -0.262 32.033 32.500 -0.341 0.000 0.713 55 K HN 0.167 nan 8.250 nan 0.000 0.439 56 R N 1.086 121.477 120.500 -0.182 0.000 2.081 56 R HA -0.147 4.193 4.340 0.000 0.000 0.235 56 R C 2.241 178.434 176.300 -0.179 0.000 1.131 56 R CA 1.099 57.105 56.100 -0.156 0.000 0.960 56 R CB -0.343 29.874 30.300 -0.137 0.000 0.856 56 R HN 0.097 nan 8.270 nan 0.000 0.436 57 L N 1.056 122.123 121.223 -0.261 0.000 2.083 57 L HA -0.075 4.265 4.340 0.000 0.000 0.209 57 L C 1.982 178.685 176.870 -0.279 0.000 1.083 57 L CA 1.737 56.369 54.840 -0.347 0.000 0.752 57 L CB -0.356 41.321 42.059 -0.637 0.000 0.899 57 L HN 0.127 nan 8.230 nan 0.000 0.433 58 R N -0.842 119.531 120.500 -0.213 0.000 2.152 58 R HA -0.059 4.281 4.340 0.000 0.000 0.232 58 R C 2.077 178.344 176.300 -0.055 0.000 1.117 58 R CA 0.978 57.042 56.100 -0.059 0.000 0.981 58 R CB -0.686 29.621 30.300 0.011 0.000 0.870 58 R HN 0.555 nan 8.270 nan 0.000 0.451 59 G N -0.030 108.719 108.800 -0.085 0.000 2.572 59 G HA2 -0.095 3.865 3.960 0.000 0.000 0.216 59 G HA3 -0.095 3.865 3.960 0.000 0.000 0.216 59 G C 1.241 176.103 174.900 -0.063 0.000 1.133 59 G CA 0.118 45.179 45.100 -0.066 0.000 0.791 59 G HN 0.148 nan 8.290 nan 0.000 0.538 60 L N -0.743 120.430 121.223 -0.083 0.000 2.463 60 L HA 0.297 4.637 4.340 0.000 0.000 0.219 60 L C 0.939 177.775 176.870 -0.057 0.000 1.088 60 L CA 0.427 55.223 54.840 -0.074 0.000 0.849 60 L CB 0.704 42.705 42.059 -0.097 0.000 1.012 60 L HN 0.154 nan 8.230 nan 0.000 0.468 61 T N -1.879 112.644 114.554 -0.051 0.000 2.885 61 T HA 0.451 4.801 4.350 0.000 0.000 0.322 61 T C 0.185 174.898 174.700 0.021 0.000 1.387 61 T CA -0.069 62.020 62.100 -0.017 0.000 1.041 61 T CB 1.777 70.631 68.868 -0.022 0.000 1.287 61 T HN 0.040 nan 8.240 nan 0.000 0.491 62 G N 2.066 110.885 108.800 0.032 0.000 3.159 62 G HA2 0.241 4.201 3.960 0.000 0.000 0.232 62 G HA3 0.241 4.201 3.960 0.000 0.000 0.232 62 G C 0.431 175.365 174.900 0.057 0.000 1.116 62 G CA -0.269 44.860 45.100 0.047 0.000 0.767 62 G HN 0.628 nan 8.290 nan 0.000 0.547 63 R N 0.525 121.062 120.500 0.061 0.000 2.560 63 R HA 0.345 4.685 4.340 0.000 0.000 0.270 63 R C -2.495 173.846 176.300 0.070 0.000 1.074 63 R CA -1.588 54.545 56.100 0.054 0.000 1.140 63 R CB 0.131 30.457 30.300 0.043 0.000 1.073 63 R HN -0.024 nan 8.270 nan 0.000 0.527 64 P HA -0.043 nan 4.420 nan 0.000 0.266 64 P C -1.138 176.101 177.300 -0.102 0.000 1.195 64 P CA 0.436 63.477 63.100 -0.099 0.000 0.768 64 P CB 0.326 32.005 31.700 -0.034 0.000 0.838 65 F N -0.221 119.584 119.950 -0.241 0.000 2.662 65 F HA 0.850 5.377 4.527 0.000 0.000 0.312 65 F C -0.284 175.185 175.800 -0.551 0.000 1.113 65 F CA -1.222 56.546 58.000 -0.387 0.000 0.951 65 F CB 0.877 39.698 39.000 -0.298 0.000 1.344 65 F HN 0.363 nan 8.300 nan 0.000 0.462 66 G N 0.209 108.568 108.800 -0.736 0.000 2.511 66 G HA2 0.667 4.627 3.960 0.000 0.000 0.318 66 G HA3 0.667 4.627 3.960 0.000 0.000 0.318 66 G C -2.156 172.363 174.900 -0.635 0.000 1.210 66 G CA -1.259 43.105 45.100 -1.225 0.000 0.969 66 G HN 0.731 nan 8.290 nan 0.000 0.484 67 V N 1.269 121.046 119.914 -0.228 0.000 2.638 67 V HA 0.419 4.540 4.120 0.000 0.000 0.306 67 V C -0.537 175.633 176.094 0.127 0.000 1.052 67 V CA -1.165 61.163 62.300 0.047 0.000 0.885 67 V CB 1.791 33.625 31.823 0.019 0.000 0.999 67 V HN 0.793 nan 8.190 nan 0.000 0.424 68 N N 3.182 121.957 118.700 0.125 0.000 2.399 68 N HA 0.680 5.420 4.740 0.000 0.000 0.295 68 N C -1.009 174.404 175.510 -0.161 0.000 1.048 68 N CA -0.213 52.818 53.050 -0.030 0.000 0.886 68 N CB 2.311 40.748 38.487 -0.083 0.000 1.185 68 N HN 0.631 nan 8.380 nan 0.000 0.487 69 V N 0.458 120.270 119.914 -0.169 0.000 2.823 69 V HA 0.651 4.772 4.120 0.000 0.000 0.312 69 V C -0.942 175.311 176.094 0.266 0.000 1.072 69 V CA -0.891 61.367 62.300 -0.069 0.000 0.937 69 V CB 1.297 33.114 31.823 -0.010 0.000 1.013 69 V HN 0.329 nan 8.190 nan 0.000 0.430 70 F N 3.642 123.690 119.950 0.165 0.000 2.396 70 F HA 0.662 5.189 4.527 0.000 0.000 0.343 70 F C 0.580 176.538 175.800 0.264 0.000 1.104 70 F CA -1.756 56.409 58.000 0.274 0.000 1.161 70 F CB 1.321 40.492 39.000 0.285 0.000 1.146 70 F HN 0.374 nan 8.300 nan 0.000 0.522 71 M N 3.907 123.756 119.600 0.415 0.000 2.242 71 M HA 0.251 4.732 4.480 0.000 0.000 0.344 71 M C -2.184 174.111 176.300 -0.007 0.000 1.140 71 M CA -2.363 52.972 55.300 0.059 0.000 1.160 71 M CB 0.054 32.666 32.600 0.021 0.000 1.491 71 M HN 0.189 nan 8.290 nan 0.000 0.459 72 P HA 0.096 nan 4.420 nan 0.000 0.271 72 P C -0.660 176.606 177.300 -0.057 0.000 1.218 72 P CA -0.036 62.996 63.100 -0.112 0.000 0.780 72 P CB 0.553 32.141 31.700 -0.186 0.000 0.901 73 Q N 2.781 122.571 119.800 -0.018 0.000 2.309 73 Q HA 0.441 4.781 4.340 0.000 0.000 0.264 73 Q C -2.232 173.760 176.000 -0.013 0.000 1.008 73 Q CA -2.063 53.733 55.803 -0.011 0.000 0.853 73 Q CB 1.016 29.754 28.738 0.001 0.000 1.314 73 Q HN 0.372 nan 8.270 nan 0.000 0.448 74 P HA 0.098 nan 4.420 nan 0.000 0.277 74 P C -0.296 177.004 177.300 0.001 0.000 1.240 74 P CA -0.334 62.764 63.100 -0.004 0.000 0.798 74 P CB 0.928 32.626 31.700 -0.004 0.000 0.979 75 E N 1.916 122.120 120.200 0.006 0.000 2.436 75 E HA 0.173 4.523 4.350 0.000 0.000 0.262 75 E C -0.109 176.496 176.600 0.009 0.000 1.063 75 E CA -0.063 56.343 56.400 0.010 0.000 0.944 75 E CB -0.099 29.609 29.700 0.014 0.000 0.950 75 E HN 0.249 nan 8.360 nan 0.000 0.444 81 A N 0.821 123.668 122.820 0.046 0.000 1.902 81 A HA 0.210 4.531 4.320 0.000 0.000 0.217 81 A C 2.488 180.130 177.584 0.096 0.000 1.181 81 A CA 2.527 54.599 52.037 0.059 0.000 0.623 81 A CB -0.687 18.332 19.000 0.032 0.000 0.818 81 A HN 0.792 nan 8.150 nan 0.000 0.443 82 V N -0.002 119.966 119.914 0.090 0.000 2.515 82 V HA -0.226 3.895 4.120 0.000 0.000 0.250 82 V C 2.449 178.628 176.094 0.141 0.000 1.058 82 V CA 2.105 64.483 62.300 0.129 0.000 1.064 82 V CB -0.684 31.198 31.823 0.098 0.000 0.675 82 V HN 0.751 nan 8.190 nan 0.000 0.461 83 E N 0.198 120.457 120.200 0.099 0.000 2.072 83 E HA -0.169 4.181 4.350 0.000 0.000 0.191 83 E C 2.212 178.876 176.600 0.106 0.000 0.985 83 E CA 1.425 57.874 56.400 0.083 0.000 0.801 83 E CB 0.066 29.794 29.700 0.046 0.000 0.750 83 E HN 0.436 nan 8.360 nan 0.000 0.452 84 V N 0.527 120.510 119.914 0.116 0.000 2.358 84 V HA -0.229 3.892 4.120 0.000 0.000 0.246 84 V C 2.118 178.336 176.094 0.206 0.000 1.047 84 V CA 1.777 64.161 62.300 0.139 0.000 1.035 84 V CB -0.649 31.241 31.823 0.112 0.000 0.658 84 V HN 0.394 nan 8.190 nan 0.000 0.452 85 Y N 1.348 121.689 120.300 0.068 0.000 2.242 85 Y HA -0.154 4.396 4.550 0.000 0.000 0.291 85 Y C 2.382 178.305 175.900 0.038 0.000 1.137 85 Y CA 1.053 59.186 58.100 0.056 0.000 1.181 85 Y CB -0.635 37.860 38.460 0.058 0.000 0.989 85 Y HN 0.163 nan 8.280 nan 0.000 0.527 86 A N -0.838 122.030 122.820 0.080 0.000 1.902 86 A HA -0.269 4.051 4.320 0.000 0.000 0.217 86 A C 2.069 179.641 177.584 -0.019 0.000 1.181 86 A CA 2.005 54.038 52.037 -0.007 0.000 0.623 86 A CB -1.248 17.792 19.000 0.066 0.000 0.818 86 A HN 0.680 nan 8.150 nan 0.000 0.443 87 H N 0.018 119.060 119.070 -0.045 0.000 2.353 87 H HA -0.101 4.455 4.556 0.000 0.000 0.300 87 H C 2.009 177.289 175.328 -0.080 0.000 1.090 87 H CA 2.168 58.189 56.048 -0.045 0.000 1.327 87 H CB -0.237 29.512 29.762 -0.022 0.000 1.383 87 H HN 0.593 nan 8.280 nan 0.000 0.508 88 Q N -0.324 119.383 119.800 -0.155 0.000 2.364 88 Q HA -0.037 4.303 4.340 0.000 0.000 0.207 88 Q C 1.655 177.487 176.000 -0.280 0.000 0.970 88 Q CA 0.956 56.624 55.803 -0.224 0.000 0.888 88 Q CB 0.198 28.869 28.738 -0.111 0.000 0.951 88 Q HN 0.511 nan 8.270 nan 0.000 0.469 89 L N -0.391 120.621 121.223 -0.352 0.000 2.607 89 L HA 0.182 4.522 4.340 0.000 0.000 0.228 89 L C 2.075 178.846 176.870 -0.165 0.000 1.123 89 L CA -0.149 54.479 54.840 -0.354 0.000 0.890 89 L CB -0.200 41.613 42.059 -0.411 0.000 1.103 89 L HN 0.144 nan 8.230 nan 0.000 0.468 90 A N 0.929 123.650 122.820 -0.164 0.000 1.917 90 A HA -0.190 4.130 4.320 0.000 0.000 0.219 90 A C 2.364 179.922 177.584 -0.044 0.000 1.182 90 A CA 2.033 54.012 52.037 -0.097 0.000 0.633 90 A CB -1.014 17.896 19.000 -0.150 0.000 0.819 90 A HN 0.436 nan 8.150 nan 0.000 0.448 91 G N -0.725 108.040 108.800 -0.060 0.000 2.422 91 G HA2 -0.171 3.789 3.960 0.000 0.000 0.218 91 G HA3 -0.171 3.789 3.960 0.000 0.000 0.218 91 G C 1.389 176.333 174.900 0.074 0.000 1.146 91 G CA 0.947 46.045 45.100 -0.002 0.000 0.769 91 G HN 0.519 nan 8.290 nan 0.000 0.547 92 E N 0.989 121.238 120.200 0.083 0.000 2.072 92 E HA -0.064 4.286 4.350 0.000 0.000 0.191 92 E C 2.951 179.738 176.600 0.310 0.000 0.985 92 E CA 1.024 57.565 56.400 0.235 0.000 0.801 92 E CB -0.564 29.293 29.700 0.263 0.000 0.750 92 E HN 0.362 nan 8.360 nan 0.000 0.452 93 A N 1.732 124.660 122.820 0.181 0.000 1.877 93 A HA -0.100 4.220 4.320 0.000 0.000 0.216 93 A C 2.451 180.118 177.584 0.138 0.000 1.186 93 A CA 2.187 54.318 52.037 0.158 0.000 0.620 93 A CB -0.644 18.402 19.000 0.077 0.000 0.822 93 A HN 0.271 nan 8.150 nan 0.000 0.443 94 A N -1.209 121.673 122.820 0.104 0.000 1.858 94 A HA -0.194 4.126 4.320 0.000 0.000 0.216 94 A C 2.153 179.779 177.584 0.070 0.000 1.190 94 A CA 1.432 53.513 52.037 0.074 0.000 0.617 94 A CB -1.037 18.003 19.000 0.066 0.000 0.827 94 A HN 0.851 nan 8.150 nan 0.000 0.443 95 W N -0.358 120.890 121.300 -0.086 0.000 2.335 95 W HA -0.229 4.431 4.660 0.000 0.000 0.311 95 W C 1.356 177.741 176.519 -0.223 0.000 1.213 95 W CA 1.985 59.210 57.345 -0.199 0.000 1.274 95 W CB -0.378 28.877 29.460 -0.341 0.000 1.148 95 W HN 0.473 nan 8.180 nan 0.000 0.498 96 Y N 0.732 121.094 120.300 0.104 0.000 2.529 96 Y HA 0.025 4.575 4.550 0.000 0.000 0.290 96 Y C 0.819 176.688 175.900 -0.052 0.000 1.177 96 Y CA 1.029 59.133 58.100 0.007 0.000 1.305 96 Y CB -0.845 37.684 38.460 0.115 0.000 1.047 96 Y HN 0.080 nan 8.280 nan 0.000 0.522 97 E N 0.526 120.752 120.200 0.042 0.000 2.228 97 E HA -0.248 4.103 4.350 0.000 0.000 0.213 97 E C 0.101 176.727 176.600 0.043 0.000 1.282 97 E CA 0.863 57.268 56.400 0.009 0.000 0.707 97 E CB -1.347 28.323 29.700 -0.050 0.000 1.150 97 E HN 0.287 nan 8.360 nan 0.000 0.362 98 T N -0.888 113.712 114.554 0.076 0.000 2.812 98 T HA 0.327 4.677 4.350 0.000 0.000 0.294 98 T C -1.449 173.282 174.700 0.051 0.000 1.159 98 T CA -0.838 61.296 62.100 0.057 0.000 1.008 98 T CB 1.825 70.729 68.868 0.061 0.000 1.289 98 T HN 0.074 nan 8.240 nan 0.000 0.514 99 E N 1.796 122.016 120.200 0.033 0.000 2.204 99 E HA 0.421 4.771 4.350 0.000 0.000 0.276 99 E C -0.187 176.430 176.600 0.027 0.000 0.974 99 E CA -0.523 55.895 56.400 0.029 0.000 0.815 99 E CB 1.583 31.295 29.700 0.020 0.000 1.119 99 E HN 0.540 nan 8.360 nan 0.000 0.393 100 L N 1.167 122.407 121.223 0.029 0.000 2.483 100 L HA 0.153 4.493 4.340 0.000 0.000 0.275 100 L C 1.251 178.137 176.870 0.027 0.000 1.220 100 L CA 0.007 54.863 54.840 0.027 0.000 0.833 100 L CB 0.177 42.251 42.059 0.025 0.000 1.102 100 L HN 0.536 nan 8.230 nan 0.000 0.490 101 G N 0.084 108.902 108.800 0.031 0.000 2.580 101 G HA2 0.061 4.021 3.960 0.000 0.000 0.278 101 G HA3 0.061 4.021 3.960 0.000 0.000 0.278 101 G C -0.718 174.214 174.900 0.052 0.000 1.212 101 G CA -0.439 44.683 45.100 0.035 0.000 0.939 101 G HN 0.646 nan 8.290 nan 0.000 0.513 102 D N 0.421 120.840 120.400 0.032 0.000 2.325 102 D HA 0.158 4.799 4.640 0.000 0.000 0.251 102 D C -1.062 175.292 176.300 0.090 0.000 1.196 102 D CA -1.791 52.229 54.000 0.033 0.000 0.866 102 D CB 1.804 42.596 40.800 -0.013 0.000 1.101 102 D HN 0.039 nan 8.370 nan 0.000 0.476 103 P HA -0.008 nan 4.420 nan 0.000 0.233 103 P C -0.061 177.350 177.300 0.185 0.000 1.167 103 P CA 0.476 63.682 63.100 0.178 0.000 0.770 103 P CB 0.589 32.364 31.700 0.125 0.000 0.837 104 D N 0.106 120.573 120.400 0.111 0.000 2.615 104 D HA 0.185 4.825 4.640 0.000 0.000 0.236 104 D C 1.305 177.632 176.300 0.045 0.000 1.233 104 D CA -0.022 54.027 54.000 0.083 0.000 0.829 104 D CB 0.314 41.144 40.800 0.050 0.000 1.024 104 D HN 0.093 nan 8.370 nan 0.000 0.490 105 G N -0.218 108.581 108.800 -0.002 0.000 2.486 105 G HA2 0.379 4.339 3.960 0.000 0.000 0.272 105 G HA3 0.379 4.339 3.960 0.000 0.000 0.272 105 G C 0.738 175.630 174.900 -0.013 0.000 1.426 105 G CA -0.256 44.754 45.100 -0.150 0.000 1.058 105 G HN 0.158 nan 8.290 nan 0.000 0.531 106 G N -1.892 106.896 108.800 -0.020 0.000 2.732 106 G HA2 0.372 4.333 3.960 0.000 0.000 0.244 106 G HA3 0.372 4.333 3.960 0.000 0.000 0.244 106 G C 0.484 175.482 174.900 0.163 0.000 1.226 106 G CA -0.373 44.770 45.100 0.072 0.000 0.860 106 G HN 0.569 nan 8.290 nan 0.000 0.583 107 R N -0.840 119.726 120.500 0.109 0.000 2.539 107 R HA 0.111 4.451 4.340 0.000 0.000 0.342 107 R C 0.876 177.214 176.300 0.063 0.000 0.941 107 R CA 0.370 56.511 56.100 0.069 0.000 1.146 107 R CB 0.708 31.026 30.300 0.030 0.000 1.541 107 R HN 0.707 nan 8.270 nan 0.000 0.525 108 D N 0.457 120.913 120.400 0.093 0.000 2.327 108 D HA -0.083 4.557 4.640 0.000 0.000 0.205 108 D C -0.000 176.404 176.300 0.174 0.000 0.989 108 D CA 0.196 54.263 54.000 0.110 0.000 0.873 108 D CB 0.031 40.905 40.800 0.124 0.000 0.955 108 D HN -0.067 nan 8.370 nan 0.000 0.515 109 D N 0.664 121.168 120.400 0.174 0.000 2.689 109 D HA -0.151 4.489 4.640 0.000 0.000 0.237 109 D C 1.012 177.410 176.300 0.164 0.000 1.148 109 D CA 1.333 55.446 54.000 0.187 0.000 0.656 109 D CB -1.558 39.374 40.800 0.220 0.000 1.050 109 D HN 0.531 nan 8.370 nan 0.000 0.426 110 G N -0.468 108.421 108.800 0.149 0.000 2.225 110 G HA2 -0.442 3.518 3.960 0.000 0.000 0.267 110 G HA3 -0.442 3.518 3.960 0.000 0.000 0.267 110 G C 0.698 175.691 174.900 0.154 0.000 1.024 110 G CA 0.759 45.932 45.100 0.122 0.000 0.784 110 G HN 0.593 nan 8.290 nan 0.000 0.507 111 Y N 0.909 121.250 120.300 0.069 0.000 2.053 111 Y HA -0.197 4.353 4.550 0.000 0.000 0.277 111 Y C 2.424 178.362 175.900 0.063 0.000 1.159 111 Y CA 2.609 60.759 58.100 0.084 0.000 1.125 111 Y CB -0.187 38.337 38.460 0.106 0.000 0.969 111 Y HN 0.355 nan 8.280 nan 0.000 0.492 112 D N -0.182 120.271 120.400 0.088 0.000 2.092 112 D HA -0.211 4.429 4.640 0.000 0.000 0.193 112 D C 2.294 178.553 176.300 -0.069 0.000 0.994 112 D CA 1.802 55.786 54.000 -0.027 0.000 0.828 112 D CB -0.784 40.046 40.800 0.050 0.000 0.963 112 D HN 0.469 nan 8.370 nan 0.000 0.450 113 A N 0.601 123.407 122.820 -0.024 0.000 1.930 113 A HA -0.184 4.136 4.320 0.000 0.000 0.217 113 A C 2.028 179.566 177.584 -0.076 0.000 1.175 113 A CA 1.431 53.443 52.037 -0.041 0.000 0.627 113 A CB -0.331 18.662 19.000 -0.011 0.000 0.815 113 A HN 0.142 nan 8.150 nan 0.000 0.443 114 K N -0.374 119.984 120.400 -0.070 0.000 2.057 114 K HA 0.030 4.350 4.320 0.000 0.000 0.206 114 K C 1.805 178.324 176.600 -0.135 0.000 1.050 114 K CA 1.196 57.430 56.287 -0.087 0.000 0.935 114 K CB -0.331 32.141 32.500 -0.047 0.000 0.715 114 K HN 0.438 nan 8.250 nan 0.000 0.439 115 L N 0.525 121.630 121.223 -0.197 0.000 2.083 115 L HA -0.173 4.168 4.340 0.000 0.000 0.209 115 L C 2.558 179.344 176.870 -0.141 0.000 1.083 115 L CA 0.923 55.646 54.840 -0.194 0.000 0.752 115 L CB -0.563 41.315 42.059 -0.302 0.000 0.899 115 L HN 0.222 nan 8.230 nan 0.000 0.433 116 A N -0.295 122.444 122.820 -0.136 0.000 1.908 116 A HA -0.164 4.156 4.320 0.000 0.000 0.218 116 A C 2.329 179.820 177.584 -0.154 0.000 1.181 116 A CA 1.861 53.826 52.037 -0.120 0.000 0.627 116 A CB -0.794 18.145 19.000 -0.102 0.000 0.818 116 A HN 0.195 nan 8.150 nan 0.000 0.445 117 V N 0.027 119.821 119.914 -0.200 0.000 2.358 117 V HA -0.224 3.896 4.120 0.000 0.000 0.246 117 V C 2.501 178.454 176.094 -0.235 0.000 1.047 117 V CA 1.903 64.010 62.300 -0.322 0.000 1.035 117 V CB -0.679 30.908 31.823 -0.393 0.000 0.658 117 V HN 0.571 nan 8.190 nan 0.000 0.452 118 L N -0.941 120.193 121.223 -0.147 0.000 2.275 118 L HA -0.101 4.239 4.340 0.000 0.000 0.215 118 L C 2.172 178.998 176.870 -0.073 0.000 1.119 118 L CA 1.118 55.904 54.840 -0.090 0.000 0.790 118 L CB -0.332 41.681 42.059 -0.076 0.000 0.919 118 L HN 0.317 nan 8.230 nan 0.000 0.443 119 L N -0.950 120.224 121.223 -0.081 0.000 2.298 119 L HA -0.065 4.275 4.340 0.000 0.000 0.209 119 L C 1.987 178.821 176.870 -0.060 0.000 1.084 119 L CA 0.598 55.402 54.840 -0.059 0.000 0.816 119 L CB -0.181 41.846 42.059 -0.055 0.000 0.967 119 L HN 0.175 nan 8.230 nan 0.000 0.460 120 D N -0.370 119.979 120.400 -0.085 0.000 2.234 120 D HA -0.166 4.474 4.640 0.000 0.000 0.205 120 D C 0.541 176.811 176.300 -0.051 0.000 0.962 120 D CA 0.864 54.819 54.000 -0.074 0.000 0.855 120 D CB 0.352 41.090 40.800 -0.104 0.000 0.951 120 D HN 0.017 nan 8.370 nan 0.000 0.500 121 D N -0.342 120.025 120.400 -0.056 0.000 2.621 121 D HA 0.235 4.875 4.640 0.000 0.000 0.274 121 D C -2.654 173.654 176.300 0.013 0.000 1.215 121 D CA -1.861 52.144 54.000 0.010 0.000 0.810 121 D CB 0.704 41.556 40.800 0.087 0.000 1.248 121 D HN -0.033 nan 8.370 nan 0.000 0.517 122 P HA -0.074 nan 4.420 nan 0.000 0.263 122 P C -0.112 177.148 177.300 -0.067 0.000 1.168 122 P CA 0.060 63.135 63.100 -0.041 0.000 0.759 122 P CB 0.635 32.309 31.700 -0.043 0.000 0.782 123 V N 1.726 121.567 119.914 -0.122 0.000 2.975 123 V HA 0.471 4.591 4.120 0.000 0.000 0.318 123 V C -1.916 173.967 176.094 -0.353 0.000 1.077 123 V CA -2.233 59.893 62.300 -0.290 0.000 1.000 123 V CB 1.319 32.976 31.823 -0.277 0.000 1.066 123 V HN 0.268 nan 8.190 nan 0.000 0.452 124 P HA -0.010 nan 4.420 nan 0.000 0.215 124 P C 0.068 177.204 177.300 -0.274 0.000 1.157 124 P CA 1.169 64.041 63.100 -0.379 0.000 0.868 124 P CB 0.083 31.504 31.700 -0.465 0.000 0.788 125 V N -1.337 118.366 119.914 -0.351 0.000 2.841 125 V HA 0.378 4.498 4.120 0.000 0.000 0.310 125 V C -0.543 175.433 176.094 -0.196 0.000 1.090 125 V CA -0.760 61.410 62.300 -0.215 0.000 0.930 125 V CB 2.945 34.642 31.823 -0.209 0.000 1.014 125 V HN -0.378 nan 8.190 nan 0.000 0.425 126 V N 2.874 122.748 119.914 -0.067 0.000 2.623 126 V HA 0.695 4.816 4.120 0.000 0.000 0.304 126 V C -0.182 175.869 176.094 -0.072 0.000 1.054 126 V CA -0.367 61.869 62.300 -0.107 0.000 0.882 126 V CB 2.325 34.033 31.823 -0.191 0.000 1.002 126 V HN 1.045 nan 8.190 nan 0.000 0.424 127 S N 4.076 119.732 115.700 -0.074 0.000 2.568 127 S HA 0.886 5.356 4.470 0.000 0.000 0.302 127 S C -1.116 173.303 174.600 -0.302 0.000 1.082 127 S CA -0.623 57.553 58.200 -0.039 0.000 1.009 127 S CB 1.862 65.083 63.200 0.034 0.000 1.069 127 S HN 0.314 nan 8.310 nan 0.000 0.500 128 F N 0.551 120.562 119.950 0.102 0.000 2.546 128 F HA 0.529 5.057 4.527 0.000 0.000 0.320 128 F C 0.652 176.519 175.800 0.112 0.000 1.076 128 F CA -0.647 57.427 58.000 0.124 0.000 0.928 128 F CB 1.886 40.948 39.000 0.104 0.000 1.189 128 F HN 0.680 nan 8.300 nan 0.000 0.465 129 H N 1.902 121.049 119.070 0.130 0.000 2.747 129 H HA 0.356 4.912 4.556 0.000 0.000 0.371 129 H C -0.777 174.447 175.328 -0.173 0.000 1.161 129 H CA -0.888 55.033 56.048 -0.211 0.000 1.167 129 H CB 1.437 30.886 29.762 -0.521 0.000 1.732 129 H HN 0.645 nan 8.280 nan 0.000 0.544 130 F N 0.343 120.081 119.950 -0.352 0.000 2.999 130 F HA -0.161 4.366 4.527 0.000 0.000 0.291 130 F C 0.739 176.427 175.800 -0.187 0.000 0.824 130 F CA 1.227 59.052 58.000 -0.291 0.000 1.255 130 F CB -1.739 37.099 39.000 -0.271 0.000 1.333 130 F HN 0.935 nan 8.300 nan 0.000 0.502 131 G N -1.803 106.897 108.800 -0.166 0.000 2.357 131 G HA2 0.441 4.401 3.960 0.000 0.000 0.289 131 G HA3 0.441 4.401 3.960 0.000 0.000 0.289 131 G C -1.605 172.971 174.900 -0.541 0.000 1.302 131 G CA -0.401 44.436 45.100 -0.439 0.000 0.936 131 G HN 0.629 nan 8.290 nan 0.000 0.513 132 V N 1.284 120.925 119.914 -0.455 0.000 2.588 132 V HA 0.628 4.748 4.120 0.000 0.000 0.304 132 V C -2.030 173.897 176.094 -0.277 0.000 1.042 132 V CA -1.261 60.838 62.300 -0.335 0.000 0.877 132 V CB 1.776 33.442 31.823 -0.262 0.000 0.996 132 V HN 0.711 nan 8.190 nan 0.000 0.425 133 P HA 0.139 nan 4.420 nan 0.000 0.272 133 P C -0.383 176.800 177.300 -0.195 0.000 1.230 133 P CA -0.301 62.587 63.100 -0.353 0.000 0.788 133 P CB 0.455 31.704 31.700 -0.751 0.000 0.949 134 D N 1.136 121.477 120.400 -0.098 0.000 2.423 134 D HA -0.052 4.588 4.640 0.000 0.000 0.238 134 D C 1.237 177.496 176.300 -0.068 0.000 1.142 134 D CA -0.014 53.951 54.000 -0.057 0.000 0.884 134 D CB 0.828 41.621 40.800 -0.011 0.000 1.199 134 D HN 0.388 nan 8.370 nan 0.000 0.438 135 R N 2.341 122.811 120.500 -0.050 0.000 2.241 135 R HA -0.099 4.241 4.340 0.000 0.000 0.224 135 R C 0.971 177.254 176.300 -0.028 0.000 1.101 135 R CA 0.795 56.870 56.100 -0.041 0.000 0.995 135 R CB -0.020 30.264 30.300 -0.027 0.000 0.870 135 R HN 0.373 nan 8.270 nan 0.000 0.463 136 E N 1.033 121.220 120.200 -0.021 0.000 2.216 136 E HA -0.040 4.310 4.350 0.000 0.000 0.192 136 E C 2.105 178.698 176.600 -0.011 0.000 0.988 136 E CA 0.771 57.164 56.400 -0.011 0.000 0.834 136 E CB 0.069 29.767 29.700 -0.004 0.000 0.772 136 E HN 0.217 nan 8.360 nan 0.000 0.479 137 V N 1.440 121.343 119.914 -0.019 0.000 2.379 137 V HA -0.192 3.928 4.120 0.000 0.000 0.245 137 V C 2.371 178.462 176.094 -0.006 0.000 1.044 137 V CA 1.163 63.454 62.300 -0.015 0.000 1.036 137 V CB -0.324 31.484 31.823 -0.025 0.000 0.664 137 V HN 0.189 nan 8.190 nan 0.000 0.453 138 I N 0.359 120.907 120.570 -0.037 0.000 2.226 138 I HA -0.234 3.936 4.170 0.000 0.000 0.245 138 I C 2.659 178.785 176.117 0.015 0.000 1.100 138 I CA 1.478 62.775 61.300 -0.004 0.000 1.374 138 I CB -0.539 37.441 38.000 -0.033 0.000 1.057 138 I HN 0.298 nan 8.210 nan 0.000 0.413 139 A N 0.642 123.463 122.820 0.002 0.000 1.902 139 A HA -0.254 4.067 4.320 0.000 0.000 0.217 139 A C 2.412 180.000 177.584 0.007 0.000 1.181 139 A CA 1.798 53.837 52.037 0.004 0.000 0.623 139 A CB -0.627 18.372 19.000 -0.001 0.000 0.818 139 A HN 0.333 nan 8.150 nan 0.000 0.443 140 R N -0.558 119.945 120.500 0.005 0.000 2.092 140 R HA -0.001 4.339 4.340 0.000 0.000 0.231 140 R C 1.962 178.267 176.300 0.009 0.000 1.119 140 R CA 1.287 57.389 56.100 0.003 0.000 0.970 140 R CB -0.348 29.951 30.300 -0.002 0.000 0.864 140 R HN 0.526 nan 8.270 nan 0.000 0.440 141 L N 0.104 121.342 121.223 0.026 0.000 2.093 141 L HA -0.133 4.208 4.340 0.000 0.000 0.208 141 L C 2.814 179.697 176.870 0.022 0.000 1.085 141 L CA 1.281 56.141 54.840 0.034 0.000 0.755 141 L CB -0.397 41.714 42.059 0.086 0.000 0.904 141 L HN 0.256 nan 8.230 nan 0.000 0.435 142 R N 0.319 120.834 120.500 0.025 0.000 2.073 142 R HA -0.156 4.185 4.340 0.000 0.000 0.234 142 R C 2.441 178.744 176.300 0.004 0.000 1.134 142 R CA 1.313 57.422 56.100 0.016 0.000 0.952 142 R CB -0.092 30.218 30.300 0.017 0.000 0.850 142 R HN 0.259 nan 8.270 nan 0.000 0.433 143 R N -0.053 120.449 120.500 0.002 0.000 2.105 143 R HA -0.107 4.233 4.340 0.000 0.000 0.239 143 R C 2.163 178.458 176.300 -0.007 0.000 1.135 143 R CA 1.393 57.491 56.100 -0.003 0.000 0.967 143 R CB -0.367 29.931 30.300 -0.003 0.000 0.861 143 R HN 0.284 nan 8.270 nan 0.000 0.442 144 A N 0.059 122.874 122.820 -0.008 0.000 2.216 144 A HA 0.084 4.404 4.320 0.000 0.000 0.214 144 A C 1.445 179.017 177.584 -0.021 0.000 1.160 144 A CA 1.137 53.165 52.037 -0.015 0.000 0.725 144 A CB -0.214 18.775 19.000 -0.018 0.000 0.784 144 A HN 0.516 nan 8.150 nan 0.000 0.472 145 G N -2.021 106.769 108.800 -0.018 0.000 2.131 145 G HA2 -0.181 3.780 3.960 0.000 0.000 0.223 145 G HA3 -0.181 3.780 3.960 0.000 0.000 0.223 145 G C 0.223 175.103 174.900 -0.034 0.000 0.990 145 G CA 0.287 45.373 45.100 -0.024 0.000 0.671 145 G HN 0.614 nan 8.290 nan 0.000 0.521 146 T N 1.310 115.848 114.554 -0.027 0.000 2.799 146 T HA 0.615 4.965 4.350 0.000 0.000 0.286 146 T C 0.661 175.359 174.700 -0.004 0.000 0.973 146 T CA -0.370 61.708 62.100 -0.037 0.000 1.035 146 T CB 1.614 70.461 68.868 -0.034 0.000 0.932 146 T HN 0.306 nan 8.240 nan 0.000 0.469 147 L N 3.670 124.889 121.223 -0.007 0.000 2.326 147 L HA 0.460 4.800 4.340 0.000 0.000 0.278 147 L C 0.936 177.848 176.870 0.070 0.000 1.092 147 L CA -0.647 54.213 54.840 0.033 0.000 0.810 147 L CB 0.928 43.008 42.059 0.036 0.000 1.153 147 L HN 0.732 nan 8.230 nan 0.000 0.439 148 T N 1.043 115.664 114.554 0.112 0.000 2.829 148 T HA 0.745 5.095 4.350 0.000 0.000 0.280 148 T C -0.635 174.180 174.700 0.192 0.000 0.999 148 T CA -0.795 61.419 62.100 0.191 0.000 0.983 148 T CB 1.768 70.783 68.868 0.245 0.000 0.968 148 T HN 0.157 nan 8.240 nan 0.000 0.446 149 L N 2.510 123.874 121.223 0.235 0.000 2.370 149 L HA 0.839 5.180 4.340 0.000 0.000 0.266 149 L C -0.670 176.352 176.870 0.253 0.000 1.002 149 L CA -0.901 54.059 54.840 0.201 0.000 0.818 149 L CB 2.431 44.594 42.059 0.173 0.000 1.325 149 L HN 0.684 nan 8.230 nan 0.000 0.418 150 V N -0.231 119.795 119.914 0.187 0.000 2.808 150 V HA 0.507 4.628 4.120 0.000 0.000 0.308 150 V C -0.299 175.875 176.094 0.133 0.000 1.099 150 V CA -0.718 61.693 62.300 0.186 0.000 0.920 150 V CB 2.259 34.161 31.823 0.133 0.000 1.014 150 V HN 0.749 nan 8.190 nan 0.000 0.425 151 T N 3.741 118.373 114.554 0.129 0.000 2.869 151 T HA 0.667 5.017 4.350 0.000 0.000 0.295 151 T C 0.074 174.864 174.700 0.150 0.000 0.987 151 T CA 0.137 62.298 62.100 0.102 0.000 1.109 151 T CB 1.200 70.126 68.868 0.097 0.000 0.932 151 T HN 1.069 nan 8.240 nan 0.000 0.518 152 A N 1.905 124.772 122.820 0.079 0.000 2.414 152 A HA 0.679 4.999 4.320 0.000 0.000 0.306 152 A C 0.879 178.426 177.584 -0.062 0.000 1.054 152 A CA -0.675 51.366 52.037 0.007 0.000 0.724 152 A CB 1.337 20.344 19.000 0.012 0.000 1.267 152 A HN 0.827 nan 8.150 nan 0.000 0.418 153 T N -2.259 112.213 114.554 -0.135 0.000 3.040 153 T HA 0.373 4.723 4.350 0.000 0.000 0.266 153 T C 0.539 175.183 174.700 -0.094 0.000 1.005 153 T CA 0.858 62.897 62.100 -0.101 0.000 0.906 153 T CB -0.436 68.366 68.868 -0.110 0.000 1.082 153 T HN 1.413 nan 8.240 nan 0.000 0.531 154 T N -1.386 113.098 114.554 -0.116 0.000 2.864 154 T HA 0.551 4.901 4.350 0.000 0.000 0.299 154 T C -2.527 172.129 174.700 -0.075 0.000 1.166 154 T CA -1.573 60.474 62.100 -0.088 0.000 1.007 154 T CB 2.057 70.864 68.868 -0.101 0.000 1.219 154 T HN -0.287 nan 8.240 nan 0.000 0.506 155 P HA -0.047 nan 4.420 nan 0.000 0.218 155 P C 0.866 178.144 177.300 -0.037 0.000 1.149 155 P CA 1.169 64.249 63.100 -0.034 0.000 0.817 155 P CB 0.243 31.928 31.700 -0.024 0.000 0.785 156 E N 0.705 120.874 120.200 -0.051 0.000 2.047 156 E HA -0.157 4.194 4.350 0.000 0.000 0.191 156 E C 2.123 178.688 176.600 -0.059 0.000 0.987 156 E CA 1.208 57.580 56.400 -0.047 0.000 0.799 156 E CB -0.785 28.883 29.700 -0.052 0.000 0.752 156 E HN 0.431 nan 8.360 nan 0.000 0.449 157 E N 0.306 120.425 120.200 -0.134 0.000 2.110 157 E HA -0.167 4.183 4.350 0.000 0.000 0.193 157 E C 2.028 178.622 176.600 -0.010 0.000 0.988 157 E CA 0.900 57.174 56.400 -0.211 0.000 0.804 157 E CB -0.168 29.148 29.700 -0.639 0.000 0.745 157 E HN 0.268 nan 8.360 nan 0.000 0.458 158 A N 1.548 124.355 122.820 -0.021 0.000 1.902 158 A HA -0.192 4.129 4.320 0.000 0.000 0.217 158 A C 2.065 179.668 177.584 0.032 0.000 1.181 158 A CA 1.213 53.263 52.037 0.022 0.000 0.623 158 A CB -0.357 18.646 19.000 0.005 0.000 0.818 158 A HN 0.076 nan 8.150 nan 0.000 0.443 159 R N -0.622 119.888 120.500 0.016 0.000 2.096 159 R HA -0.094 4.246 4.340 0.000 0.000 0.235 159 R C 2.447 178.765 176.300 0.030 0.000 1.127 159 R CA 1.174 57.285 56.100 0.018 0.000 0.968 159 R CB -0.429 29.875 30.300 0.007 0.000 0.861 159 R HN 0.526 nan 8.270 nan 0.000 0.440 160 A N 0.533 123.382 122.820 0.049 0.000 1.930 160 A HA -0.098 4.222 4.320 0.000 0.000 0.217 160 A C 2.317 179.935 177.584 0.058 0.000 1.175 160 A CA 1.205 53.280 52.037 0.064 0.000 0.627 160 A CB -0.405 18.668 19.000 0.121 0.000 0.815 160 A HN 0.113 nan 8.150 nan 0.000 0.443 161 V N 0.017 119.982 119.914 0.085 0.000 2.295 161 V HA -0.268 3.852 4.120 0.000 0.000 0.246 161 V C 2.545 178.660 176.094 0.034 0.000 1.049 161 V CA 2.348 64.684 62.300 0.060 0.000 1.024 161 V CB -0.633 31.243 31.823 0.088 0.000 0.648 161 V HN 0.797 nan 8.190 nan 0.000 0.447 162 E N 0.299 120.520 120.200 0.034 0.000 2.047 162 E HA -0.207 4.143 4.350 0.000 0.000 0.191 162 E C 2.232 178.841 176.600 0.015 0.000 0.987 162 E CA 1.281 57.696 56.400 0.024 0.000 0.799 162 E CB -0.260 29.453 29.700 0.022 0.000 0.752 162 E HN 0.537 nan 8.360 nan 0.000 0.449 163 A N 1.088 123.916 122.820 0.013 0.000 1.978 163 A HA -0.127 4.194 4.320 0.000 0.000 0.220 163 A C 2.287 179.870 177.584 -0.001 0.000 1.170 163 A CA 1.735 53.776 52.037 0.006 0.000 0.636 163 A CB -0.648 18.356 19.000 0.007 0.000 0.810 163 A HN 0.406 nan 8.150 nan 0.000 0.448 164 A N -1.909 120.907 122.820 -0.007 0.000 2.206 164 A HA 0.387 4.707 4.320 0.000 0.000 0.211 164 A C 1.839 179.413 177.584 -0.017 0.000 1.158 164 A CA 1.260 53.283 52.037 -0.024 0.000 0.761 164 A CB -0.931 18.039 19.000 -0.050 0.000 0.801 164 A HN 1.935 nan 8.150 nan 0.000 0.473 165 G N -1.952 106.847 108.800 -0.002 0.000 2.136 165 G HA2 0.094 4.054 3.960 0.000 0.000 0.242 165 G HA3 0.094 4.054 3.960 0.000 0.000 0.242 165 G C 0.427 175.336 174.900 0.016 0.000 0.989 165 G CA 0.337 45.440 45.100 0.005 0.000 0.682 165 G HN 1.561 nan 8.290 nan 0.000 0.522 166 A N -0.135 122.699 122.820 0.022 0.000 2.425 166 A HA 0.521 4.841 4.320 0.000 0.000 0.242 166 A C 1.312 178.928 177.584 0.053 0.000 1.077 166 A CA 0.754 52.820 52.037 0.049 0.000 0.781 166 A CB 0.325 19.364 19.000 0.064 0.000 1.020 166 A HN 0.239 nan 8.150 nan 0.000 0.494 167 D N 0.216 120.656 120.400 0.067 0.000 2.183 167 D HA 0.196 4.836 4.640 0.000 0.000 0.203 167 D C 0.675 177.011 176.300 0.060 0.000 0.969 167 D CA 1.937 55.971 54.000 0.057 0.000 0.842 167 D CB 0.122 40.958 40.800 0.060 0.000 0.957 167 D HN 0.725 nan 8.370 nan 0.000 0.484 168 A N -0.081 122.785 122.820 0.077 0.000 2.604 168 A HA 0.487 4.807 4.320 0.000 0.000 0.295 168 A C -1.481 176.152 177.584 0.083 0.000 1.067 168 A CA -0.581 51.501 52.037 0.074 0.000 0.683 168 A CB 2.018 21.069 19.000 0.084 0.000 1.281 168 A HN -0.060 nan 8.150 nan 0.000 0.407 169 V N 2.176 122.131 119.914 0.069 0.000 2.581 169 V HA 0.692 4.813 4.120 0.000 0.000 0.303 169 V C -0.878 175.253 176.094 0.062 0.000 1.041 169 V CA -0.784 61.558 62.300 0.070 0.000 0.907 169 V CB 1.351 33.208 31.823 0.058 0.000 0.994 169 V HN 0.674 nan 8.190 nan 0.000 0.442 170 I N 6.657 127.264 120.570 0.061 0.000 2.297 170 I HA 0.497 4.668 4.170 0.000 0.000 0.291 170 I C 0.621 176.756 176.117 0.030 0.000 1.033 170 I CA -0.296 61.029 61.300 0.040 0.000 1.253 170 I CB 1.487 39.501 38.000 0.024 0.000 1.396 170 I HN 0.728 nan 8.210 nan 0.000 0.476 171 A N 7.108 129.941 122.820 0.022 0.000 2.415 171 A HA 0.244 4.564 4.320 0.000 0.000 0.309 171 A C -0.012 177.574 177.584 0.004 0.000 1.356 171 A CA -0.291 51.752 52.037 0.009 0.000 0.998 171 A CB 0.142 19.147 19.000 0.009 0.000 1.145 171 A HN 0.755 nan 8.150 nan 0.000 0.545 172 Q N 3.124 122.921 119.800 -0.004 0.000 2.368 172 Q HA 0.474 4.814 4.340 0.000 0.000 0.256 172 Q C 0.385 176.377 176.000 -0.013 0.000 0.980 172 Q CA -0.323 55.475 55.803 -0.007 0.000 0.887 172 Q CB 1.075 29.811 28.738 -0.004 0.000 1.221 172 Q HN 0.780 nan 8.270 nan 0.000 0.458 173 G N 1.027 109.824 108.800 -0.005 0.000 2.580 173 G HA2 0.246 4.206 3.960 0.000 0.000 0.278 173 G HA3 0.246 4.206 3.960 0.000 0.000 0.278 173 G C 0.932 175.831 174.900 -0.002 0.000 1.212 173 G CA -0.068 45.030 45.100 -0.004 0.000 0.939 173 G HN 0.660 nan 8.290 nan 0.000 0.513 174 V N -2.066 117.848 119.914 0.001 0.000 2.759 174 V HA -0.056 4.065 4.120 0.000 0.000 0.256 174 V C 2.029 178.137 176.094 0.023 0.000 1.080 174 V CA 2.115 64.421 62.300 0.008 0.000 1.101 174 V CB -0.798 31.031 31.823 0.010 0.000 0.698 174 V HN 0.621 nan 8.190 nan 0.000 0.477 175 E N 1.961 122.177 120.200 0.026 0.000 2.347 175 E HA 0.242 4.592 4.350 0.000 0.000 0.196 175 E C 1.367 177.995 176.600 0.047 0.000 1.008 175 E CA 0.705 57.130 56.400 0.041 0.000 0.852 175 E CB -0.477 29.245 29.700 0.037 0.000 0.783 175 E HN 0.789 nan 8.360 nan 0.000 0.505 176 A N 1.300 124.137 122.820 0.029 0.000 2.555 176 A HA 0.375 4.695 4.320 0.000 0.000 0.233 176 A C 0.875 178.479 177.584 0.033 0.000 1.060 176 A CA 0.564 52.614 52.037 0.023 0.000 0.759 176 A CB 0.080 19.079 19.000 -0.002 0.000 0.995 176 A HN 0.222 nan 8.150 nan 0.000 0.506 177 G N -0.072 108.752 108.800 0.040 0.000 2.504 177 G HA2 0.645 4.605 3.960 0.000 0.000 0.288 177 G HA3 0.645 4.605 3.960 0.000 0.000 0.288 177 G C 0.693 175.578 174.900 -0.024 0.000 1.182 177 G CA 0.378 45.520 45.100 0.069 0.000 0.894 177 G HN 2.304 nan 8.290 nan 0.000 0.521 178 G N 0.858 109.621 108.800 -0.062 0.000 2.598 178 G HA2 -0.188 3.773 3.960 0.000 0.000 0.244 178 G HA3 -0.188 3.773 3.960 0.000 0.000 0.244 178 G C -0.387 174.203 174.900 -0.516 0.000 1.302 178 G CA 0.060 44.843 45.100 -0.527 0.000 0.903 178 G HN 0.928 nan 8.290 nan 0.000 0.575 179 D N 1.597 121.677 120.400 -0.534 0.000 2.417 179 D HA 0.419 5.059 4.640 0.000 0.000 0.250 179 D C 0.746 176.999 176.300 -0.077 0.000 1.166 179 D CA 0.188 54.035 54.000 -0.255 0.000 0.881 179 D CB 0.637 41.376 40.800 -0.101 0.000 1.164 179 D HN 0.437 nan 8.370 nan 0.000 0.467 180 Q N 1.284 121.037 119.800 -0.079 0.000 2.332 180 Q HA 0.211 4.551 4.340 0.000 0.000 0.263 180 Q C 1.036 176.897 176.000 -0.230 0.000 0.979 180 Q CA 0.002 55.751 55.803 -0.090 0.000 0.885 180 Q CB 1.507 30.205 28.738 -0.067 0.000 1.218 180 Q HN 0.728 nan 8.270 nan 0.000 0.405 181 G N 2.124 110.687 108.800 -0.395 0.000 3.424 181 G HA2 0.013 3.973 3.960 0.000 0.000 0.263 181 G HA3 0.013 3.973 3.960 0.000 0.000 0.263 181 G C 0.439 175.144 174.900 -0.325 0.000 1.310 181 G CA -0.195 44.362 45.100 -0.905 0.000 1.089 181 G HN 0.614 nan 8.290 nan 0.000 0.534 182 T N -2.759 111.705 114.554 -0.150 0.000 2.946 182 T HA 0.034 4.384 4.350 0.000 0.000 0.311 182 T C 1.054 175.810 174.700 0.093 0.000 1.063 182 T CA 0.045 62.111 62.100 -0.057 0.000 1.139 182 T CB 0.828 69.658 68.868 -0.063 0.000 0.994 182 T HN 0.518 nan 8.240 nan 0.000 0.547 183 H N 1.881 120.909 119.070 -0.070 0.000 2.428 183 H HA 0.123 4.679 4.556 0.000 0.000 0.296 183 H C 0.961 176.270 175.328 -0.032 0.000 1.062 183 H CA 0.279 56.301 56.048 -0.043 0.000 1.350 183 H CB 0.305 30.042 29.762 -0.041 0.000 1.403 183 H HN 0.367 nan 8.280 nan 0.000 0.533 184 R N 1.110 121.658 120.500 0.081 0.000 2.533 184 R HA 0.130 4.470 4.340 0.000 0.000 0.288 184 R C -1.733 174.564 176.300 -0.006 0.000 1.039 184 R CA -0.634 55.482 56.100 0.027 0.000 0.909 184 R CB 2.176 32.489 30.300 0.022 0.000 1.195 184 R HN 0.087 nan 8.270 nan 0.000 0.438 185 D N 1.552 121.941 120.400 -0.018 0.000 2.233 185 D HA 0.357 4.997 4.640 0.000 0.000 0.240 185 D C -1.017 175.270 176.300 -0.021 0.000 1.074 185 D CA -0.038 53.944 54.000 -0.029 0.000 0.838 185 D CB 1.188 41.959 40.800 -0.048 0.000 1.124 185 D HN 0.476 nan 8.370 nan 0.000 0.475 186 S N 1.074 116.761 115.700 -0.022 0.000 2.541 186 S HA 0.306 4.776 4.470 0.000 0.000 0.271 186 S C 0.821 175.411 174.600 -0.018 0.000 1.133 186 S CA -0.348 57.841 58.200 -0.017 0.000 0.876 186 S CB 1.229 64.420 63.200 -0.015 0.000 1.105 186 S HN 0.378 nan 8.310 nan 0.000 0.470 187 S N 0.462 116.152 115.700 -0.015 0.000 2.493 187 S HA -0.149 4.321 4.470 0.000 0.000 0.243 187 S C 1.064 175.656 174.600 -0.014 0.000 0.991 187 S CA 1.128 59.319 58.200 -0.015 0.000 0.957 187 S CB -0.666 62.526 63.200 -0.012 0.000 0.756 187 S HN 0.772 nan 8.310 nan 0.000 0.521 188 E N 1.242 121.433 120.200 -0.014 0.000 2.107 188 E HA -0.109 4.241 4.350 0.000 0.000 0.191 188 E C 1.213 177.803 176.600 -0.017 0.000 0.982 188 E CA 1.109 57.500 56.400 -0.014 0.000 0.809 188 E CB -0.205 29.487 29.700 -0.014 0.000 0.756 188 E HN 0.595 nan 8.360 nan 0.000 0.459 189 D N 1.366 121.754 120.400 -0.020 0.000 2.265 189 D HA -0.094 4.546 4.640 0.000 0.000 0.208 189 D C -0.039 176.250 176.300 -0.019 0.000 0.977 189 D CA 0.776 54.762 54.000 -0.024 0.000 0.871 189 D CB -0.440 40.342 40.800 -0.030 0.000 0.925 189 D HN 0.068 nan 8.370 nan 0.000 0.485 190 D N -0.196 120.195 120.400 -0.016 0.000 2.502 190 D HA 0.267 4.907 4.640 0.000 0.000 0.249 190 D C 1.659 177.953 176.300 -0.010 0.000 1.188 190 D CA 1.083 55.076 54.000 -0.012 0.000 0.890 190 D CB 0.449 41.242 40.800 -0.013 0.000 1.140 190 D HN 0.243 nan 8.370 nan 0.000 0.505 191 G N 2.059 110.856 108.800 -0.006 0.000 2.176 191 G HA2 -0.248 3.713 3.960 0.000 0.000 0.253 191 G HA3 -0.248 3.713 3.960 0.000 0.000 0.253 191 G C 0.714 175.611 174.900 -0.006 0.000 0.979 191 G CA 0.270 45.368 45.100 -0.004 0.000 0.641 191 G HN 0.781 nan 8.290 nan 0.000 0.530 192 A N 0.366 123.180 122.820 -0.010 0.000 2.630 192 A HA 0.718 5.038 4.320 0.000 0.000 0.290 192 A C 1.212 178.787 177.584 -0.016 0.000 1.267 192 A CA 1.127 53.156 52.037 -0.013 0.000 0.950 192 A CB -0.104 18.886 19.000 -0.017 0.000 1.144 192 A HN 1.670 nan 8.150 nan 0.000 0.527 193 G N 0.111 108.904 108.800 -0.011 0.000 2.442 193 G HA2 0.478 4.438 3.960 0.000 0.000 0.249 193 G HA3 0.478 4.438 3.960 0.000 0.000 0.249 193 G C -0.162 174.731 174.900 -0.011 0.000 1.263 193 G CA -0.334 44.758 45.100 -0.013 0.000 0.846 193 G HN 0.362 nan 8.290 nan 0.000 0.555 194 I N 1.586 122.147 120.570 -0.016 0.000 2.353 194 I HA 0.287 4.457 4.170 0.000 0.000 0.293 194 I C 1.259 177.372 176.117 -0.006 0.000 0.992 194 I CA -0.654 60.639 61.300 -0.012 0.000 1.268 194 I CB 1.432 39.421 38.000 -0.019 0.000 1.387 194 I HN 0.531 nan 8.210 nan 0.000 0.478 195 G N 4.536 113.335 108.800 -0.001 0.000 2.432 195 G HA2 0.130 4.090 3.960 0.000 0.000 0.239 195 G HA3 0.130 4.090 3.960 0.000 0.000 0.239 195 G C 0.735 175.636 174.900 0.002 0.000 1.291 195 G CA -0.418 44.684 45.100 0.003 0.000 0.863 195 G HN 0.679 nan 8.290 nan 0.000 0.560 196 L N 2.896 124.122 121.223 0.005 0.000 2.013 196 L HA -0.148 4.193 4.340 0.000 0.000 0.212 196 L C 2.525 179.398 176.870 0.005 0.000 1.073 196 L CA 1.856 56.699 54.840 0.005 0.000 0.753 196 L CB -0.590 41.475 42.059 0.009 0.000 0.890 196 L HN 0.532 nan 8.230 nan 0.000 0.432 197 L N -1.397 119.830 121.223 0.006 0.000 2.127 197 L HA -0.176 4.164 4.340 0.000 0.000 0.211 197 L C 2.597 179.469 176.870 0.003 0.000 1.089 197 L CA 2.097 56.941 54.840 0.006 0.000 0.757 197 L CB -0.810 41.253 42.059 0.006 0.000 0.899 197 L HN 0.448 nan 8.230 nan 0.000 0.434 198 S N -1.433 114.268 115.700 0.001 0.000 2.362 198 S HA -0.080 4.391 4.470 0.000 0.000 0.221 198 S C 1.899 176.497 174.600 -0.003 0.000 1.032 198 S CA 0.976 59.176 58.200 -0.001 0.000 0.973 198 S CB -0.383 62.816 63.200 -0.002 0.000 0.849 198 S HN 0.421 nan 8.310 nan 0.000 0.465 199 L N 1.859 123.079 121.223 -0.005 0.000 2.042 199 L HA 0.023 4.363 4.340 0.000 0.000 0.210 199 L C 2.103 178.970 176.870 -0.004 0.000 1.076 199 L CA 1.646 56.481 54.840 -0.008 0.000 0.749 199 L CB -0.899 41.153 42.059 -0.011 0.000 0.893 199 L HN 0.421 nan 8.230 nan 0.000 0.432 200 L N 0.058 121.281 121.223 0.001 0.000 2.012 200 L HA -0.138 4.202 4.340 0.000 0.000 0.210 200 L C 2.509 179.381 176.870 0.004 0.000 1.073 200 L CA 2.247 57.090 54.840 0.005 0.000 0.748 200 L CB -1.263 40.801 42.059 0.008 0.000 0.891 200 L HN 0.301 nan 8.230 nan 0.000 0.431 201 A N -1.252 121.569 122.820 0.002 0.000 1.902 201 A HA -0.246 4.074 4.320 0.000 0.000 0.217 201 A C 2.185 179.769 177.584 -0.000 0.000 1.181 201 A CA 1.784 53.822 52.037 0.002 0.000 0.623 201 A CB -0.572 18.429 19.000 0.001 0.000 0.818 201 A HN 0.677 nan 8.150 nan 0.000 0.443 202 Q N -0.587 119.211 119.800 -0.003 0.000 2.050 202 Q HA -0.109 4.231 4.340 0.000 0.000 0.202 202 Q C 2.148 178.146 176.000 -0.005 0.000 0.980 202 Q CA 1.656 57.456 55.803 -0.006 0.000 0.840 202 Q CB -0.331 28.401 28.738 -0.010 0.000 0.898 202 Q HN 0.488 nan 8.270 nan 0.000 0.424 203 V N 0.973 120.884 119.914 -0.004 0.000 2.427 203 V HA -0.233 3.887 4.120 0.000 0.000 0.248 203 V C 2.270 178.366 176.094 0.004 0.000 1.051 203 V CA 1.750 64.050 62.300 -0.001 0.000 1.048 203 V CB -0.478 31.346 31.823 0.001 0.000 0.666 203 V HN 0.240 nan 8.190 nan 0.000 0.456 204 R N 1.127 121.630 120.500 0.005 0.000 2.120 204 R HA -0.140 4.200 4.340 0.000 0.000 0.234 204 R C 1.891 178.194 176.300 0.004 0.000 1.123 204 R CA 1.699 57.803 56.100 0.006 0.000 0.975 204 R CB -0.477 29.826 30.300 0.006 0.000 0.866 204 R HN 0.624 nan 8.270 nan 0.000 0.446 205 E N -1.023 119.179 120.200 0.002 0.000 2.447 205 E HA 0.100 4.450 4.350 0.000 0.000 0.195 205 E C 1.391 177.991 176.600 0.001 0.000 1.028 205 E CA 0.585 56.986 56.400 0.001 0.000 0.876 205 E CB 0.324 30.024 29.700 -0.000 0.000 0.885 205 E HN 0.431 nan 8.360 nan 0.000 0.500 206 A N 1.351 124.171 122.820 0.001 0.000 1.984 206 A HA 0.081 4.401 4.320 0.000 0.000 0.214 206 A C 1.264 178.850 177.584 0.003 0.000 1.173 206 A CA 0.459 52.496 52.037 0.000 0.000 0.673 206 A CB 0.160 19.158 19.000 -0.003 0.000 0.830 206 A HN 0.123 nan 8.150 nan 0.000 0.453 207 V N -4.381 115.537 119.914 0.006 0.000 3.126 207 V HA 0.608 4.728 4.120 0.000 0.000 0.314 207 V C -0.561 175.538 176.094 0.009 0.000 1.138 207 V CA -0.626 61.680 62.300 0.009 0.000 1.034 207 V CB 1.824 33.655 31.823 0.015 0.000 1.075 207 V HN 0.089 nan 8.190 nan 0.000 0.442 208 D N 0.717 121.123 120.400 0.010 0.000 2.407 208 D HA 0.254 4.894 4.640 0.000 0.000 0.208 208 D C 0.858 177.165 176.300 0.012 0.000 1.083 208 D CA 0.513 54.518 54.000 0.009 0.000 0.844 208 D CB 0.611 41.415 40.800 0.007 0.000 0.967 208 D HN 0.790 nan 8.370 nan 0.000 0.506 209 I N -1.101 119.478 120.570 0.016 0.000 2.886 209 I HA 0.390 4.560 4.170 0.000 0.000 0.299 209 I C -2.381 173.749 176.117 0.023 0.000 1.044 209 I CA -2.106 59.206 61.300 0.021 0.000 1.310 209 I CB 0.013 38.030 38.000 0.027 0.000 1.441 209 I HN -0.395 nan 8.210 nan 0.000 0.578 210 P HA 0.112 nan 4.420 nan 0.000 0.267 210 P C -0.947 176.375 177.300 0.037 0.000 1.200 210 P CA -0.048 63.068 63.100 0.027 0.000 0.772 210 P CB 0.690 32.407 31.700 0.028 0.000 0.855 211 V N 3.694 123.629 119.914 0.035 0.000 2.495 211 V HA 0.282 4.402 4.120 0.000 0.000 0.298 211 V C -0.012 176.111 176.094 0.047 0.000 1.031 211 V CA -0.661 61.663 62.300 0.039 0.000 0.871 211 V CB 2.171 34.011 31.823 0.028 0.000 0.988 211 V HN 0.188 nan 8.190 nan 0.000 0.432 212 V N 4.040 123.987 119.914 0.055 0.000 2.370 212 V HA 0.677 4.797 4.120 0.000 0.000 0.283 212 V C 0.577 176.697 176.094 0.043 0.000 1.023 212 V CA -0.484 61.854 62.300 0.063 0.000 0.857 212 V CB 1.538 33.408 31.823 0.078 0.000 0.985 212 V HN 1.003 nan 8.190 nan 0.000 0.443 213 A N 4.476 127.321 122.820 0.042 0.000 2.328 213 A HA 0.859 5.180 4.320 0.000 0.000 0.284 213 A C 0.221 177.821 177.584 0.027 0.000 1.160 213 A CA 0.005 52.060 52.037 0.030 0.000 0.818 213 A CB 0.681 19.699 19.000 0.030 0.000 1.087 213 A HN 1.365 nan 8.150 nan 0.000 0.504 214 A N 1.493 124.322 122.820 0.015 0.000 2.422 214 A HA 0.874 5.194 4.320 0.000 0.000 0.302 214 A C -0.018 177.571 177.584 0.009 0.000 1.041 214 A CA -0.039 52.003 52.037 0.009 0.000 0.708 214 A CB 1.258 20.251 19.000 -0.011 0.000 1.257 214 A HN 2.679 nan 8.150 nan 0.000 0.414 215 G N 0.435 109.243 108.800 0.014 0.000 2.897 215 G HA2 0.519 4.479 3.960 0.000 0.000 0.392 215 G HA3 0.519 4.479 3.960 0.000 0.000 0.392 215 G C 0.883 175.798 174.900 0.025 0.000 1.263 215 G CA 0.654 45.765 45.100 0.018 0.000 1.185 215 G HN 2.626 nan 8.290 nan 0.000 0.573 216 G N 0.361 109.181 108.800 0.033 0.000 2.168 216 G HA2 -0.239 3.721 3.960 0.000 0.000 0.257 216 G HA3 -0.239 3.721 3.960 0.000 0.000 0.257 216 G C 0.572 175.483 174.900 0.019 0.000 0.997 216 G CA 0.613 45.733 45.100 0.032 0.000 0.708 216 G HN 1.507 nan 8.290 nan 0.000 0.520 217 I N 0.919 121.500 120.570 0.018 0.000 2.363 217 I HA 0.254 4.424 4.170 0.000 0.000 0.292 217 I C 1.310 177.422 176.117 -0.009 0.000 1.075 217 I CA -0.252 61.054 61.300 0.010 0.000 1.333 217 I CB 0.881 38.895 38.000 0.023 0.000 1.415 217 I HN 0.002 nan 8.210 nan 0.000 0.502 218 M N 4.695 124.282 119.600 -0.022 0.000 2.296 218 M HA 0.272 4.753 4.480 0.000 0.000 0.291 218 M C 0.356 176.622 176.300 -0.056 0.000 1.013 218 M CA 0.395 55.665 55.300 -0.050 0.000 1.089 218 M CB 0.101 32.675 32.600 -0.044 0.000 1.677 218 M HN 0.388 nan 8.290 nan 0.000 0.584 219 R N -0.486 119.994 120.500 -0.034 0.000 2.854 219 R HA 0.599 4.939 4.340 0.000 0.000 0.271 219 R C 1.091 177.383 176.300 -0.013 0.000 0.994 219 R CA -0.107 55.977 56.100 -0.028 0.000 0.945 219 R CB 0.801 31.089 30.300 -0.021 0.000 1.194 219 R HN 0.134 nan 8.270 nan 0.000 0.476 220 G N 0.423 109.218 108.800 -0.009 0.000 2.448 220 G HA2 -0.207 3.753 3.960 0.000 0.000 0.219 220 G HA3 -0.207 3.753 3.960 0.000 0.000 0.219 220 G C 1.239 176.144 174.900 0.008 0.000 1.127 220 G CA 0.971 46.075 45.100 0.005 0.000 0.766 220 G HN 0.652 nan 8.290 nan 0.000 0.552 221 G N 0.096 108.898 108.800 0.003 0.000 2.422 221 G HA2 -0.132 3.829 3.960 0.000 0.000 0.218 221 G HA3 -0.132 3.829 3.960 0.000 0.000 0.218 221 G C 1.738 176.643 174.900 0.007 0.000 1.140 221 G CA 0.823 45.925 45.100 0.004 0.000 0.775 221 G HN 0.517 nan 8.290 nan 0.000 0.545 222 Q N -0.446 119.358 119.800 0.006 0.000 2.245 222 Q HA 0.154 4.494 4.340 0.000 0.000 0.201 222 Q C 2.477 178.487 176.000 0.017 0.000 0.955 222 Q CA 0.404 56.212 55.803 0.009 0.000 0.870 222 Q CB -0.040 28.701 28.738 0.006 0.000 0.945 222 Q HN 0.516 nan 8.270 nan 0.000 0.461 223 I N 0.419 121.002 120.570 0.021 0.000 2.315 223 I HA -0.220 3.950 4.170 0.000 0.000 0.248 223 I C 2.325 178.459 176.117 0.029 0.000 1.117 223 I CA 0.826 62.146 61.300 0.032 0.000 1.404 223 I CB -0.308 37.717 38.000 0.043 0.000 1.071 223 I HN 0.141 nan 8.210 nan 0.000 0.419 224 A N 0.828 123.661 122.820 0.022 0.000 1.969 224 A HA -0.100 4.220 4.320 0.000 0.000 0.218 224 A C 2.547 180.140 177.584 0.015 0.000 1.169 224 A CA 1.640 53.688 52.037 0.018 0.000 0.635 224 A CB -0.651 18.357 19.000 0.014 0.000 0.810 224 A HN 0.415 nan 8.150 nan 0.000 0.445 225 A N 0.124 122.953 122.820 0.014 0.000 1.858 225 A HA -0.051 4.269 4.320 0.000 0.000 0.216 225 A C 2.351 179.943 177.584 0.014 0.000 1.190 225 A CA 2.428 54.472 52.037 0.012 0.000 0.617 225 A CB -1.352 17.655 19.000 0.010 0.000 0.827 225 A HN 1.152 nan 8.150 nan 0.000 0.443 226 V N -1.751 118.174 119.914 0.018 0.000 2.515 226 V HA -0.176 3.944 4.120 0.000 0.000 0.250 226 V C 2.273 178.379 176.094 0.020 0.000 1.058 226 V CA 1.895 64.207 62.300 0.020 0.000 1.064 226 V CB -1.025 30.813 31.823 0.025 0.000 0.675 226 V HN 0.450 nan 8.190 nan 0.000 0.461 227 L N 0.766 122.002 121.223 0.022 0.000 2.046 227 L HA -0.037 4.303 4.340 0.000 0.000 0.208 227 L C 3.037 179.914 176.870 0.013 0.000 1.077 227 L CA 1.639 56.490 54.840 0.019 0.000 0.747 227 L CB -0.888 41.183 42.059 0.020 0.000 0.896 227 L HN 0.432 nan 8.230 nan 0.000 0.432 228 A N -0.046 122.781 122.820 0.012 0.000 2.015 228 A HA -0.045 4.275 4.320 0.000 0.000 0.219 228 A C 2.236 179.825 177.584 0.008 0.000 1.163 228 A CA 1.483 53.526 52.037 0.009 0.000 0.646 228 A CB -0.461 18.544 19.000 0.008 0.000 0.806 228 A HN 0.387 nan 8.150 nan 0.000 0.448 229 A N -2.034 120.792 122.820 0.009 0.000 2.278 229 A HA 0.453 4.773 4.320 0.000 0.000 0.212 229 A C 1.543 179.133 177.584 0.009 0.000 1.213 229 A CA 1.091 53.133 52.037 0.008 0.000 0.840 229 A CB -0.687 18.318 19.000 0.009 0.000 0.866 229 A HN 1.726 nan 8.150 nan 0.000 0.489 230 G N -2.228 106.578 108.800 0.010 0.000 2.211 230 G HA2 0.165 4.125 3.960 0.000 0.000 0.201 230 G HA3 0.165 4.125 3.960 0.000 0.000 0.201 230 G C 0.422 175.330 174.900 0.014 0.000 0.997 230 G CA -0.005 45.101 45.100 0.010 0.000 0.652 230 G HN 1.450 nan 8.290 nan 0.000 0.500 231 A N 0.069 122.900 122.820 0.018 0.000 2.351 231 A HA 0.635 4.955 4.320 0.000 0.000 0.257 231 A C 0.846 178.445 177.584 0.024 0.000 1.087 231 A CA 0.816 52.867 52.037 0.025 0.000 0.798 231 A CB 0.517 19.535 19.000 0.031 0.000 1.033 231 A HN 0.087 nan 8.150 nan 0.000 0.488 232 D N -0.254 120.164 120.400 0.029 0.000 2.327 232 D HA 0.423 5.063 4.640 0.000 0.000 0.205 232 D C 0.510 176.833 176.300 0.038 0.000 0.989 232 D CA 1.723 55.735 54.000 0.021 0.000 0.873 232 D CB 0.440 41.248 40.800 0.014 0.000 0.955 232 D HN 0.806 nan 8.370 nan 0.000 0.515 233 A N -0.547 122.314 122.820 0.069 0.000 2.599 233 A HA 0.798 5.118 4.320 0.000 0.000 0.290 233 A C -1.620 176.025 177.584 0.102 0.000 1.101 233 A CA -0.374 51.729 52.037 0.111 0.000 0.674 233 A CB 1.093 20.208 19.000 0.191 0.000 1.277 233 A HN 0.016 nan 8.150 nan 0.000 0.419 234 A N 0.137 123.028 122.820 0.118 0.000 2.331 234 A HA 0.727 5.047 4.320 0.000 0.000 0.320 234 A C -0.535 177.113 177.584 0.107 0.000 1.138 234 A CA -0.388 51.706 52.037 0.095 0.000 0.790 234 A CB 1.124 20.174 19.000 0.084 0.000 1.206 234 A HN 0.905 nan 8.150 nan 0.000 0.470 235 Q N 1.951 121.795 119.800 0.073 0.000 2.325 235 Q HA 0.606 4.946 4.340 0.000 0.000 0.262 235 Q C -1.909 174.132 176.000 0.068 0.000 0.968 235 Q CA -0.584 55.250 55.803 0.053 0.000 0.877 235 Q CB 0.886 29.613 28.738 -0.018 0.000 1.253 235 Q HN 0.603 nan 8.270 nan 0.000 0.448 236 L N 3.613 124.919 121.223 0.139 0.000 2.333 236 L HA 0.570 4.910 4.340 0.000 0.000 0.280 236 L C 0.631 177.635 176.870 0.224 0.000 1.004 236 L CA -0.040 54.904 54.840 0.174 0.000 0.820 236 L CB 1.896 44.085 42.059 0.217 0.000 1.247 236 L HN 0.851 nan 8.230 nan 0.000 0.416 237 G N 0.468 109.342 108.800 0.124 0.000 2.764 237 G HA2 -0.006 3.955 3.960 0.000 0.000 0.218 237 G HA3 -0.006 3.955 3.960 0.000 0.000 0.218 237 G C 1.023 175.995 174.900 0.120 0.000 1.304 237 G CA 0.643 45.809 45.100 0.109 0.000 0.847 237 G HN 0.520 nan 8.290 nan 0.000 0.610 238 T N 2.298 116.899 114.554 0.078 0.000 2.721 238 T HA -0.155 4.195 4.350 0.000 0.000 0.268 238 T C 2.657 177.369 174.700 0.019 0.000 1.038 238 T CA 1.879 64.018 62.100 0.065 0.000 1.145 238 T CB -0.413 68.508 68.868 0.089 0.000 0.858 238 T HN 0.382 nan 8.240 nan 0.000 0.459 239 A N 0.487 123.287 122.820 -0.033 0.000 1.933 239 A HA 0.011 4.331 4.320 0.000 0.000 0.218 239 A C 1.826 179.246 177.584 -0.274 0.000 1.175 239 A CA 1.271 53.198 52.037 -0.183 0.000 0.628 239 A CB -0.750 18.068 19.000 -0.303 0.000 0.814 239 A HN 0.512 nan 8.150 nan 0.000 0.444 240 F N -1.452 118.494 119.950 -0.007 0.000 2.698 240 F HA 0.133 4.660 4.527 0.000 0.000 0.295 240 F C 1.740 177.523 175.800 -0.028 0.000 1.124 240 F CA 0.241 58.233 58.000 -0.014 0.000 1.426 240 F CB -0.116 38.876 39.000 -0.013 0.000 1.120 240 F HN 0.208 nan 8.300 nan 0.000 0.583 241 L N 0.531 121.815 121.223 0.102 0.000 2.131 241 L HA -0.062 4.278 4.340 0.000 0.000 0.210 241 L C 2.091 178.939 176.870 -0.037 0.000 1.092 241 L CA 1.836 56.679 54.840 0.005 0.000 0.759 241 L CB -0.801 41.227 42.059 -0.052 0.000 0.903 241 L HN 0.044 nan 8.230 nan 0.000 0.435 242 A N -1.847 120.960 122.820 -0.021 0.000 2.345 242 A HA 0.218 4.538 4.320 0.000 0.000 0.225 242 A C 1.024 178.605 177.584 -0.004 0.000 1.243 242 A CA 0.392 52.415 52.037 -0.023 0.000 0.875 242 A CB -1.100 17.889 19.000 -0.018 0.000 0.929 242 A HN 0.501 nan 8.150 nan 0.000 0.502 243 T N -2.769 111.798 114.554 0.022 0.000 2.813 243 T HA 0.179 4.529 4.350 0.000 0.000 0.297 243 T C 0.397 175.116 174.700 0.032 0.000 1.036 243 T CA 0.057 62.180 62.100 0.039 0.000 1.044 243 T CB 0.686 69.620 68.868 0.109 0.000 0.993 243 T HN 0.168 nan 8.240 nan 0.000 0.535 244 D N 0.744 121.161 120.400 0.029 0.000 2.144 244 D HA -0.071 4.569 4.640 0.000 0.000 0.199 244 D C 1.859 178.170 176.300 0.018 0.000 0.984 244 D CA 1.220 55.231 54.000 0.019 0.000 0.834 244 D CB -0.170 40.639 40.800 0.016 0.000 0.955 244 D HN 0.719 nan 8.370 nan 0.000 0.465 245 E N 0.519 120.735 120.200 0.027 0.000 2.347 245 E HA -0.019 4.331 4.350 0.000 0.000 0.196 245 E C 0.670 177.276 176.600 0.010 0.000 1.008 245 E CA 0.042 56.450 56.400 0.014 0.000 0.852 245 E CB -0.008 29.700 29.700 0.012 0.000 0.783 245 E HN -0.031 nan 8.360 nan 0.000 0.505 246 S N -0.383 115.331 115.700 0.022 0.000 2.549 246 S HA 0.180 4.650 4.470 0.000 0.000 0.286 246 S C 1.186 175.784 174.600 -0.002 0.000 1.314 246 S CA 0.091 58.298 58.200 0.013 0.000 1.062 246 S CB 0.957 64.165 63.200 0.013 0.000 0.865 246 S HN 0.287 nan 8.310 nan 0.000 0.498 247 G N 3.051 111.849 108.800 -0.003 0.000 3.141 247 G HA2 0.443 4.404 3.960 0.000 0.000 0.218 247 G HA3 0.443 4.404 3.960 0.000 0.000 0.218 247 G C 0.441 175.340 174.900 -0.001 0.000 1.170 247 G CA 0.216 45.315 45.100 -0.001 0.000 0.769 247 G HN 1.059 nan 8.290 nan 0.000 0.546 248 A N 1.032 123.838 122.820 -0.022 0.000 2.498 248 A HA 0.523 4.843 4.320 0.000 0.000 0.239 248 A C -1.921 175.654 177.584 -0.015 0.000 1.068 248 A CA -0.772 51.240 52.037 -0.041 0.000 0.766 248 A CB 0.183 19.067 19.000 -0.193 0.000 1.003 248 A HN 0.187 nan 8.150 nan 0.000 0.497 249 P HA 0.074 nan 4.420 nan 0.000 0.267 249 P C 1.320 178.637 177.300 0.027 0.000 1.201 249 P CA 0.736 63.850 63.100 0.024 0.000 0.775 249 P CB 0.542 32.256 31.700 0.023 0.000 0.854 250 G N 2.946 111.758 108.800 0.020 0.000 2.440 250 G HA2 -0.189 3.771 3.960 0.000 0.000 0.218 250 G HA3 -0.189 3.771 3.960 0.000 0.000 0.218 250 G C -1.026 173.895 174.900 0.036 0.000 1.154 250 G CA 0.871 45.986 45.100 0.024 0.000 0.767 250 G HN 0.468 nan 8.290 nan 0.000 0.552 251 P HA -0.046 nan 4.420 nan 0.000 0.218 251 P C 1.345 178.659 177.300 0.022 0.000 1.149 251 P CA 1.147 64.265 63.100 0.029 0.000 0.817 251 P CB -0.116 31.590 31.700 0.010 0.000 0.785 252 H N -0.063 118.945 119.070 -0.104 0.000 2.333 252 H HA -0.003 4.553 4.556 0.000 0.000 0.302 252 H C 1.827 177.097 175.328 -0.097 0.000 1.075 252 H CA 1.097 57.056 56.048 -0.148 0.000 1.348 252 H CB 0.212 29.888 29.762 -0.142 0.000 1.393 252 H HN -0.064 nan 8.280 nan 0.000 0.509 253 K N 0.316 120.744 120.400 0.048 0.000 2.057 253 K HA -0.136 4.184 4.320 0.000 0.000 0.207 253 K C 2.401 179.025 176.600 0.039 0.000 1.049 253 K CA 1.309 57.594 56.287 -0.004 0.000 0.931 253 K CB -0.023 32.467 32.500 -0.016 0.000 0.714 253 K HN 0.329 nan 8.250 nan 0.000 0.440 254 R N 0.377 120.907 120.500 0.051 0.000 2.096 254 R HA -0.072 4.268 4.340 0.000 0.000 0.235 254 R C 2.372 178.732 176.300 0.099 0.000 1.127 254 R CA 1.128 57.271 56.100 0.072 0.000 0.968 254 R CB -0.346 30.000 30.300 0.076 0.000 0.861 254 R HN 0.188 nan 8.270 nan 0.000 0.440 255 A N 1.427 124.280 122.820 0.055 0.000 1.972 255 A HA -0.117 4.204 4.320 0.000 0.000 0.219 255 A C 2.153 179.778 177.584 0.069 0.000 1.169 255 A CA 1.053 53.090 52.037 -0.000 0.000 0.635 255 A CB -0.512 18.200 19.000 -0.480 0.000 0.810 255 A HN 0.185 nan 8.150 nan 0.000 0.446 256 L N -0.275 120.999 121.223 0.084 0.000 2.127 256 L HA -0.160 4.181 4.340 0.000 0.000 0.211 256 L C 2.324 179.366 176.870 0.285 0.000 1.089 256 L CA 1.795 56.738 54.840 0.173 0.000 0.757 256 L CB -0.689 41.452 42.059 0.138 0.000 0.899 256 L HN 0.656 nan 8.230 nan 0.000 0.434 257 T N -5.722 108.946 114.554 0.190 0.000 3.084 257 T HA 0.087 4.437 4.350 0.000 0.000 0.270 257 T C 0.335 175.132 174.700 0.161 0.000 1.008 257 T CA -0.527 61.668 62.100 0.158 0.000 0.900 257 T CB -0.035 68.887 68.868 0.091 0.000 1.084 257 T HN -0.022 nan 8.240 nan 0.000 0.538 258 D N 2.702 123.232 120.400 0.217 0.000 2.339 258 D HA 0.241 4.881 4.640 0.000 0.000 0.256 258 D C -1.627 174.787 176.300 0.190 0.000 1.214 258 D CA -2.317 51.811 54.000 0.213 0.000 0.877 258 D CB 1.883 42.881 40.800 0.331 0.000 1.111 258 D HN -0.011 nan 8.370 nan 0.000 0.478 259 P HA -0.116 nan 4.420 nan 0.000 0.218 259 P C 1.640 178.959 177.300 0.032 0.000 1.146 259 P CA 0.786 63.929 63.100 0.072 0.000 0.813 259 P CB 0.264 31.986 31.700 0.038 0.000 0.778 260 L N -2.903 118.296 121.223 -0.039 0.000 2.131 260 L HA -0.099 4.241 4.340 0.000 0.000 0.210 260 L C 0.740 177.434 176.870 -0.293 0.000 1.092 260 L CA 0.985 55.697 54.840 -0.215 0.000 0.759 260 L CB -0.503 41.324 42.059 -0.385 0.000 0.903 260 L HN -0.059 nan 8.230 nan 0.000 0.435 261 F N -0.443 119.537 119.950 0.049 0.000 2.441 261 F HA 0.286 4.814 4.527 0.000 0.000 0.337 261 F C 1.065 176.918 175.800 0.088 0.000 1.182 261 F CA -0.467 57.557 58.000 0.039 0.000 1.279 261 F CB 0.207 39.211 39.000 0.006 0.000 1.614 261 F HN -0.153 nan 8.300 nan 0.000 0.574 262 A N 1.587 124.527 122.820 0.201 0.000 2.251 262 A HA 0.265 4.585 4.320 0.000 0.000 0.209 262 A C 1.005 178.722 177.584 0.221 0.000 1.187 262 A CA 0.161 52.323 52.037 0.209 0.000 0.823 262 A CB -0.114 18.955 19.000 0.115 0.000 0.846 262 A HN 0.515 nan 8.150 nan 0.000 0.486 263 R N -0.746 119.871 120.500 0.196 0.000 2.668 263 R HA 0.504 4.844 4.340 0.000 0.000 0.272 263 R C -0.811 175.561 176.300 0.120 0.000 1.019 263 R CA 0.255 56.455 56.100 0.166 0.000 0.894 263 R CB 1.494 31.865 30.300 0.118 0.000 1.228 263 R HN 0.201 nan 8.270 nan 0.000 0.460 264 T N 0.110 114.735 114.554 0.119 0.000 2.930 264 T HA 0.816 5.166 4.350 0.000 0.000 0.290 264 T C -0.786 173.977 174.700 0.106 0.000 1.052 264 T CA -0.975 61.178 62.100 0.087 0.000 1.017 264 T CB 1.595 70.510 68.868 0.079 0.000 1.137 264 T HN 0.829 nan 8.240 nan 0.000 0.511 265 R N 0.555 121.125 120.500 0.118 0.000 2.690 265 R HA 0.541 4.881 4.340 0.000 0.000 0.269 265 R C -1.650 174.731 176.300 0.136 0.000 1.037 265 R CA -1.147 55.019 56.100 0.110 0.000 0.877 265 R CB 0.746 31.101 30.300 0.090 0.000 1.255 265 R HN 0.573 nan 8.270 nan 0.000 0.467 266 L N 1.485 122.773 121.223 0.108 0.000 2.380 266 L HA 0.443 4.783 4.340 0.000 0.000 0.273 266 L C 0.138 177.082 176.870 0.125 0.000 1.138 266 L CA 0.173 55.082 54.840 0.115 0.000 0.832 266 L CB 1.442 43.541 42.059 0.067 0.000 1.124 266 L HN 0.824 nan 8.230 nan 0.000 0.454 267 T N 2.137 116.798 114.554 0.179 0.000 2.853 267 T HA 0.388 4.738 4.350 0.000 0.000 0.311 267 T C 0.264 175.078 174.700 0.190 0.000 1.307 267 T CA -0.658 61.542 62.100 0.167 0.000 1.019 267 T CB 1.454 70.448 68.868 0.210 0.000 1.264 267 T HN 0.654 nan 8.240 nan 0.000 0.497 268 R N 1.501 122.067 120.500 0.110 0.000 2.397 268 R HA 0.339 4.679 4.340 0.000 0.000 0.241 268 R C 2.178 178.535 176.300 0.095 0.000 0.914 268 R CA 0.454 56.610 56.100 0.094 0.000 1.071 268 R CB 0.100 30.394 30.300 -0.009 0.000 1.116 268 R HN 0.667 nan 8.270 nan 0.000 0.524 269 A N 1.064 123.940 122.820 0.093 0.000 1.903 269 A HA -0.206 4.114 4.320 0.000 0.000 0.219 269 A C 1.511 179.165 177.584 0.117 0.000 1.191 269 A CA 1.589 53.671 52.037 0.075 0.000 0.638 269 A CB -0.420 18.518 19.000 -0.103 0.000 0.823 269 A HN 0.216 nan 8.150 nan 0.000 0.451 270 F N -0.473 119.692 119.950 0.358 0.000 2.317 270 F HA 0.040 4.567 4.527 0.000 0.000 0.293 270 F C 2.678 178.642 175.800 0.273 0.000 1.085 270 F CA 1.595 59.734 58.000 0.231 0.000 1.390 270 F CB -0.304 38.749 39.000 0.089 0.000 1.077 270 F HN 0.350 nan 8.300 nan 0.000 0.517 271 T N -4.679 110.194 114.554 0.532 0.000 2.959 271 T HA 0.455 4.805 4.350 0.000 0.000 0.254 271 T C 1.598 176.515 174.700 0.362 0.000 1.003 271 T CA 0.503 62.901 62.100 0.498 0.000 0.950 271 T CB 0.516 69.741 68.868 0.595 0.000 1.090 271 T HN 0.387 nan 8.240 nan 0.000 0.503 272 G N 1.239 110.174 108.800 0.225 0.000 2.131 272 G HA2 -0.190 3.770 3.960 0.000 0.000 0.223 272 G HA3 -0.190 3.770 3.960 0.000 0.000 0.223 272 G C -0.047 174.898 174.900 0.076 0.000 0.990 272 G CA 0.017 45.180 45.100 0.105 0.000 0.671 272 G HN 0.809 nan 8.290 nan 0.000 0.521 273 R N -0.193 120.343 120.500 0.061 0.000 2.668 273 R HA 0.521 4.861 4.340 0.000 0.000 0.272 273 R C -2.965 173.335 176.300 -0.001 0.000 1.019 273 R CA -2.083 53.985 56.100 -0.053 0.000 0.894 273 R CB 2.120 32.235 30.300 -0.308 0.000 1.228 273 R HN -0.027 nan 8.270 nan 0.000 0.460 274 P HA 0.084 nan 4.420 nan 0.000 0.263 274 P C -1.590 175.717 177.300 0.011 0.000 1.195 274 P CA 0.314 63.428 63.100 0.023 0.000 0.762 274 P CB 0.983 32.684 31.700 0.001 0.000 0.799 275 A N 3.452 126.314 122.820 0.070 0.000 2.459 275 A HA 0.535 4.855 4.320 0.000 0.000 0.296 275 A C -0.659 177.031 177.584 0.176 0.000 1.039 275 A CA -0.807 51.217 52.037 -0.022 0.000 0.698 275 A CB 1.317 20.132 19.000 -0.308 0.000 1.261 275 A HN 0.457 nan 8.150 nan 0.000 0.405 276 R N 1.465 122.039 120.500 0.124 0.000 2.267 276 R HA 0.536 4.876 4.340 0.000 0.000 0.319 276 R C -0.182 176.350 176.300 0.386 0.000 1.067 276 R CA 0.445 56.675 56.100 0.217 0.000 0.936 276 R CB 0.628 31.006 30.300 0.130 0.000 1.006 276 R HN 0.813 nan 8.270 nan 0.000 0.452 277 S N 3.920 119.825 115.700 0.343 0.000 2.595 277 S HA 0.427 4.897 4.470 0.000 0.000 0.281 277 S C -0.620 174.029 174.600 0.082 0.000 1.117 277 S CA -0.870 57.472 58.200 0.237 0.000 0.873 277 S CB 1.038 64.353 63.200 0.192 0.000 1.108 277 S HN 0.531 nan 8.310 nan 0.000 0.477 278 L N 2.764 123.945 121.223 -0.070 0.000 2.456 278 L HA 0.280 4.620 4.340 0.000 0.000 0.272 278 L C -0.089 176.821 176.870 0.067 0.000 1.189 278 L CA -0.617 54.173 54.840 -0.083 0.000 0.846 278 L CB 0.699 42.591 42.059 -0.278 0.000 1.111 278 L HN 0.433 nan 8.230 nan 0.000 0.475 279 V N 3.752 123.762 119.914 0.159 0.000 2.479 279 V HA 0.082 4.203 4.120 0.000 0.000 0.281 279 V C 0.230 176.504 176.094 0.300 0.000 1.031 279 V CA -0.156 62.262 62.300 0.197 0.000 1.038 279 V CB 0.452 32.363 31.823 0.147 0.000 0.981 279 V HN 0.981 nan 8.190 nan 0.000 0.478 280 N N 4.455 123.327 118.700 0.286 0.000 3.229 280 N HA 0.350 5.090 4.740 0.000 0.000 0.315 280 N C 0.778 176.429 175.510 0.235 0.000 1.520 280 N CA -1.015 52.244 53.050 0.349 0.000 0.769 280 N CB 0.852 39.584 38.487 0.408 0.000 1.766 280 N HN 0.228 nan 8.380 nan 0.000 0.618 281 R N -0.817 119.812 120.500 0.215 0.000 2.080 281 R HA -0.091 4.249 4.340 0.000 0.000 0.236 281 R C 1.722 178.103 176.300 0.134 0.000 1.137 281 R CA 1.507 57.682 56.100 0.126 0.000 0.943 281 R CB -0.578 29.783 30.300 0.103 0.000 0.846 281 R HN 0.532 nan 8.270 nan 0.000 0.431 282 F N 1.040 121.069 119.950 0.132 0.000 2.126 282 F HA -0.220 4.307 4.527 0.000 0.000 0.299 282 F C 2.154 177.975 175.800 0.036 0.000 1.096 282 F CA 1.624 59.717 58.000 0.154 0.000 1.255 282 F CB -0.183 38.955 39.000 0.230 0.000 0.997 282 F HN 0.082 nan 8.300 nan 0.000 0.479 283 L N -0.107 121.291 121.223 0.290 0.000 2.027 283 L HA -0.202 4.138 4.340 0.000 0.000 0.206 283 L C 2.657 179.545 176.870 0.030 0.000 1.074 283 L CA 1.386 56.318 54.840 0.153 0.000 0.745 283 L CB -0.406 41.802 42.059 0.248 0.000 0.898 283 L HN 0.016 nan 8.230 nan 0.000 0.433 284 R N -0.371 120.142 120.500 0.021 0.000 2.091 284 R HA -0.190 4.150 4.340 0.000 0.000 0.238 284 R C 2.147 178.371 176.300 -0.127 0.000 1.136 284 R CA 2.020 58.096 56.100 -0.040 0.000 0.959 284 R CB -0.186 30.100 30.300 -0.022 0.000 0.856 284 R HN 0.514 nan 8.270 nan 0.000 0.437 285 E N -1.218 118.835 120.200 -0.244 0.000 2.112 285 E HA -0.109 4.241 4.350 0.000 0.000 0.190 285 E C 1.472 177.781 176.600 -0.484 0.000 0.979 285 E CA 0.789 56.927 56.400 -0.436 0.000 0.814 285 E CB 0.187 29.444 29.700 -0.737 0.000 0.762 285 E HN 0.528 nan 8.360 nan 0.000 0.460 286 H N -1.504 117.479 119.070 -0.146 0.000 2.885 286 H HA 0.186 4.742 4.556 0.000 0.000 0.260 286 H C 2.031 177.377 175.328 0.029 0.000 0.985 286 H CA 0.671 56.708 56.048 -0.019 0.000 1.210 286 H CB 0.294 29.870 29.762 -0.310 0.000 1.466 286 H HN 0.172 nan 8.280 nan 0.000 0.493 287 G N 2.789 111.591 108.800 0.002 0.000 2.476 287 G HA2 -0.213 3.747 3.960 0.000 0.000 0.218 287 G HA3 -0.213 3.747 3.960 0.000 0.000 0.218 287 G C -0.613 174.193 174.900 -0.156 0.000 1.164 287 G CA 0.451 45.530 45.100 -0.036 0.000 0.768 287 G HN 0.342 nan 8.290 nan 0.000 0.560 288 P HA -0.027 nan 4.420 nan 0.000 0.225 288 P C 0.355 177.236 177.300 -0.698 0.000 1.148 288 P CA 0.858 63.582 63.100 -0.627 0.000 0.779 288 P CB -0.029 31.110 31.700 -0.936 0.000 0.780 289 Y N -2.065 118.259 120.300 0.041 0.000 2.481 289 Y HA 0.475 5.025 4.550 0.000 0.000 0.247 289 Y C 1.142 176.998 175.900 -0.073 0.000 1.151 289 Y CA -1.103 57.027 58.100 0.050 0.000 1.238 289 Y CB -0.836 37.711 38.460 0.146 0.000 1.179 289 Y HN -0.232 nan 8.280 nan 0.000 0.524 290 A N 4.194 126.934 122.820 -0.133 0.000 2.522 290 A HA 0.267 4.588 4.320 0.000 0.000 0.256 290 A C -2.101 175.269 177.584 -0.357 0.000 1.086 290 A CA -0.942 50.740 52.037 -0.592 0.000 0.763 290 A CB -0.436 18.344 19.000 -0.366 0.000 1.024 290 A HN 0.073 nan 8.150 nan 0.000 0.502 291 P HA 0.391 nan 4.420 nan 0.000 0.279 291 P C -0.513 176.716 177.300 -0.119 0.000 1.252 291 P CA -0.426 62.572 63.100 -0.170 0.000 0.811 291 P CB 1.348 32.980 31.700 -0.113 0.000 1.035 292 A N 1.489 124.274 122.820 -0.057 0.000 2.671 292 A HA 0.514 4.834 4.320 0.000 0.000 0.306 292 A C 0.349 177.928 177.584 -0.009 0.000 1.473 292 A CA -0.159 51.861 52.037 -0.029 0.000 1.155 292 A CB -1.415 17.572 19.000 -0.021 0.000 1.123 292 A HN 0.601 nan 8.150 nan 0.000 0.545 293 A N 2.705 125.530 122.820 0.008 0.000 2.768 293 A HA 0.528 4.849 4.320 0.000 0.000 0.298 293 A C -1.186 176.428 177.584 0.050 0.000 1.159 293 A CA -0.279 51.772 52.037 0.023 0.000 0.783 293 A CB 0.186 19.195 19.000 0.015 0.000 1.333 293 A HN 0.979 nan 8.150 nan 0.000 0.412 294 Y N 4.469 124.708 120.300 -0.101 0.000 2.429 294 Y HA 0.686 5.236 4.550 0.000 0.000 0.342 294 Y C -2.061 173.737 175.900 -0.169 0.000 1.004 294 Y CA -2.045 55.959 58.100 -0.159 0.000 1.075 294 Y CB 2.577 40.883 38.460 -0.256 0.000 1.214 294 Y HN 0.411 nan 8.280 nan 0.000 0.455 295 P HA 0.101 nan 4.420 nan 0.000 0.256 295 P C -0.206 176.658 177.300 -0.726 0.000 1.384 295 P CA 0.421 62.756 63.100 -1.276 0.000 0.879 295 P CB 0.391 31.283 31.700 -1.347 0.000 1.403 296 D N 0.546 120.748 120.400 -0.331 0.000 2.126 296 D HA -0.172 4.468 4.640 0.000 0.000 0.190 296 D C 2.020 178.313 176.300 -0.011 0.000 1.001 296 D CA 1.386 55.331 54.000 -0.091 0.000 0.841 296 D CB -0.862 39.944 40.800 0.010 0.000 0.949 296 D HN -0.005 nan 8.370 nan 0.000 0.446 297 V N 0.397 120.333 119.914 0.038 0.000 2.427 297 V HA -0.241 3.880 4.120 0.000 0.000 0.248 297 V C 2.286 178.464 176.094 0.139 0.000 1.051 297 V CA 1.608 63.997 62.300 0.149 0.000 1.048 297 V CB -0.601 31.323 31.823 0.169 0.000 0.666 297 V HN 0.419 nan 8.190 nan 0.000 0.456 298 H N -0.135 118.926 119.070 -0.014 0.000 2.352 298 H HA -0.194 4.362 4.556 0.000 0.000 0.299 298 H C 2.426 177.735 175.328 -0.032 0.000 1.097 298 H CA 2.152 58.184 56.048 -0.026 0.000 1.311 298 H CB -0.049 29.642 29.762 -0.119 0.000 1.377 298 H HN 0.507 nan 8.280 nan 0.000 0.504 299 H N 0.028 119.152 119.070 0.091 0.000 2.353 299 H HA -0.106 4.450 4.556 0.000 0.000 0.300 299 H C 2.547 177.869 175.328 -0.010 0.000 1.090 299 H CA 0.966 57.037 56.048 0.038 0.000 1.327 299 H CB -0.551 29.241 29.762 0.051 0.000 1.383 299 H HN 0.278 nan 8.280 nan 0.000 0.508 300 L N 0.895 122.206 121.223 0.147 0.000 2.017 300 L HA -0.140 4.200 4.340 0.000 0.000 0.208 300 L C 2.415 179.311 176.870 0.043 0.000 1.073 300 L CA 2.284 57.184 54.840 0.099 0.000 0.745 300 L CB -0.719 41.422 42.059 0.136 0.000 0.894 300 L HN 0.447 nan 8.230 nan 0.000 0.432 301 T N -5.677 108.887 114.554 0.016 0.000 3.081 301 T HA 0.041 4.391 4.350 0.000 0.000 0.250 301 T C 1.935 176.548 174.700 -0.143 0.000 1.100 301 T CA 0.710 62.790 62.100 -0.033 0.000 1.038 301 T CB -0.123 68.751 68.868 0.010 0.000 0.962 301 T HN 0.170 nan 8.240 nan 0.000 0.516 302 S N 3.074 118.655 115.700 -0.198 0.000 2.365 302 S HA -0.024 4.446 4.470 0.000 0.000 0.225 302 S C -0.572 173.939 174.600 -0.148 0.000 1.039 302 S CA 1.577 59.638 58.200 -0.232 0.000 1.033 302 S CB -1.130 61.947 63.200 -0.205 0.000 0.887 302 S HN 0.483 nan 8.310 nan 0.000 0.447 303 P HA -0.047 nan 4.420 nan 0.000 0.215 303 P C 1.352 178.585 177.300 -0.112 0.000 1.153 303 P CA 0.875 63.932 63.100 -0.071 0.000 0.853 303 P CB -0.106 31.578 31.700 -0.027 0.000 0.788 304 L N -1.021 120.130 121.223 -0.120 0.000 2.017 304 L HA -0.187 4.153 4.340 0.000 0.000 0.208 304 L C 2.675 179.305 176.870 -0.399 0.000 1.073 304 L CA 1.674 56.391 54.840 -0.204 0.000 0.745 304 L CB -0.748 41.267 42.059 -0.074 0.000 0.894 304 L HN -0.080 nan 8.230 nan 0.000 0.432 305 R N 0.389 120.692 120.500 -0.328 0.000 2.081 305 R HA -0.158 4.182 4.340 0.000 0.000 0.235 305 R C 2.322 178.451 176.300 -0.285 0.000 1.131 305 R CA 1.319 57.208 56.100 -0.352 0.000 0.960 305 R CB -0.267 29.835 30.300 -0.331 0.000 0.856 305 R HN 0.408 nan 8.270 nan 0.000 0.436 306 K N 0.344 120.617 120.400 -0.211 0.000 2.097 306 K HA -0.056 4.264 4.320 0.000 0.000 0.205 306 K C 2.166 178.678 176.600 -0.146 0.000 1.050 306 K CA 1.282 57.482 56.287 -0.144 0.000 0.938 306 K CB -0.117 32.327 32.500 -0.094 0.000 0.718 306 K HN 0.125 nan 8.250 nan 0.000 0.442 307 A N 1.628 124.333 122.820 -0.192 0.000 1.898 307 A HA -0.093 4.227 4.320 0.000 0.000 0.216 307 A C 2.394 179.863 177.584 -0.193 0.000 1.181 307 A CA 1.766 53.710 52.037 -0.155 0.000 0.620 307 A CB -0.672 18.250 19.000 -0.131 0.000 0.819 307 A HN 0.318 nan 8.150 nan 0.000 0.442 308 A N -0.091 122.469 122.820 -0.433 0.000 1.877 308 A HA 0.169 4.489 4.320 0.000 0.000 0.216 308 A C 2.516 180.041 177.584 -0.098 0.000 1.186 308 A CA 2.098 53.965 52.037 -0.285 0.000 0.620 308 A CB -1.045 17.716 19.000 -0.398 0.000 0.822 308 A HN 1.043 nan 8.150 nan 0.000 0.443 309 A N -0.141 122.597 122.820 -0.136 0.000 1.902 309 A HA -0.168 4.152 4.320 0.000 0.000 0.217 309 A C 2.068 179.630 177.584 -0.036 0.000 1.181 309 A CA 2.373 54.360 52.037 -0.083 0.000 0.623 309 A CB -0.442 18.500 19.000 -0.096 0.000 0.818 309 A HN 0.457 nan 8.150 nan 0.000 0.443 310 K N 0.246 120.624 120.400 -0.037 0.000 2.103 310 K HA -0.036 4.284 4.320 0.000 0.000 0.207 310 K C 1.709 178.318 176.600 0.015 0.000 1.048 310 K CA 1.719 58.000 56.287 -0.010 0.000 0.930 310 K CB -0.466 32.027 32.500 -0.012 0.000 0.716 310 K HN 0.353 nan 8.250 nan 0.000 0.444 311 A N -0.884 121.959 122.820 0.038 0.000 2.208 311 A HA 0.286 4.606 4.320 0.000 0.000 0.209 311 A C 1.411 179.039 177.584 0.074 0.000 1.161 311 A CA 0.755 52.836 52.037 0.073 0.000 0.782 311 A CB -0.493 18.591 19.000 0.140 0.000 0.816 311 A HN 0.534 nan 8.150 nan 0.000 0.477 312 G N -0.119 108.713 108.800 0.053 0.000 2.143 312 G HA2 -0.258 3.702 3.960 0.000 0.000 0.248 312 G HA3 -0.258 3.702 3.960 0.000 0.000 0.248 312 G C -0.072 174.876 174.900 0.079 0.000 0.991 312 G CA 0.389 45.520 45.100 0.052 0.000 0.689 312 G HN 0.615 nan 8.290 nan 0.000 0.522 313 D N 0.531 120.995 120.400 0.107 0.000 2.453 313 D HA 0.642 5.283 4.640 0.000 0.000 0.223 313 D C 1.524 177.890 176.300 0.110 0.000 1.183 313 D CA 0.440 54.535 54.000 0.159 0.000 0.933 313 D CB 0.411 41.381 40.800 0.284 0.000 1.038 313 D HN 0.405 nan 8.370 nan 0.000 0.513 314 A N 4.039 126.918 122.820 0.099 0.000 2.070 314 A HA -0.180 4.140 4.320 0.000 0.000 0.220 314 A C 1.863 179.491 177.584 0.073 0.000 1.159 314 A CA 0.993 53.044 52.037 0.022 0.000 0.656 314 A CB -0.216 18.808 19.000 0.040 0.000 0.800 314 A HN 0.545 nan 8.150 nan 0.000 0.453 315 Q N -0.794 119.133 119.800 0.212 0.000 2.436 315 Q HA -0.053 4.287 4.340 0.000 0.000 0.209 315 Q C 1.522 177.694 176.000 0.285 0.000 0.965 315 Q CA 1.185 57.147 55.803 0.265 0.000 0.910 315 Q CB -0.307 28.574 28.738 0.239 0.000 0.980 315 Q HN 0.647 nan 8.270 nan 0.000 0.491 316 G N -0.839 108.096 108.800 0.225 0.000 3.519 316 G HA2 0.326 4.286 3.960 0.000 0.000 0.269 316 G HA3 0.326 4.286 3.960 0.000 0.000 0.269 316 G C 0.275 175.109 174.900 -0.110 0.000 1.028 316 G CA -0.259 44.972 45.100 0.219 0.000 0.809 316 G HN 0.073 nan 8.290 nan 0.000 0.521 317 M N 0.668 120.147 119.600 -0.202 0.000 2.598 317 M HA 0.579 5.059 4.480 0.000 0.000 0.317 317 M C 0.059 175.769 176.300 -0.984 0.000 1.201 317 M CA -0.780 54.214 55.300 -0.509 0.000 0.971 317 M CB 2.318 34.644 32.600 -0.455 0.000 1.657 317 M HN -0.022 nan 8.290 nan 0.000 0.470 318 A N 2.774 124.699 122.820 -1.491 0.000 2.807 318 A HA 0.423 4.743 4.320 0.000 0.000 0.307 318 A C -0.038 176.454 177.584 -1.821 0.000 1.532 318 A CA -0.419 50.169 52.037 -2.414 0.000 1.215 318 A CB -0.905 16.622 19.000 -2.455 0.000 1.127 318 A HN 0.843 nan 8.150 nan 0.000 0.543 319 L N 2.706 123.150 121.223 -1.299 0.000 2.511 319 L HA 0.063 4.404 4.340 0.000 0.000 0.239 319 L C -0.188 176.357 176.870 -0.541 0.000 1.400 319 L CA -0.384 53.796 54.840 -1.099 0.000 1.226 319 L CB -0.713 40.876 42.059 -0.784 0.000 1.475 319 L HN 0.731 nan 8.230 nan 0.000 0.428 320 W N 2.078 123.214 121.300 -0.274 0.000 2.343 320 W HA 0.243 4.903 4.660 0.000 0.000 0.337 320 W C 0.604 177.193 176.519 0.117 0.000 1.320 320 W CA -0.440 56.910 57.345 0.008 0.000 1.290 320 W CB 0.249 29.771 29.460 0.103 0.000 1.206 320 W HN 0.450 nan 8.180 nan 0.000 0.565 321 A N 2.885 125.892 122.820 0.312 0.000 2.573 321 A HA 0.595 4.915 4.320 0.000 0.000 0.299 321 A C -0.223 177.458 177.584 0.161 0.000 1.060 321 A CA -0.381 51.769 52.037 0.189 0.000 0.736 321 A CB 0.116 19.149 19.000 0.056 0.000 1.280 321 A HN 0.794 nan 8.150 nan 0.000 0.401 322 G N -0.341 108.558 108.800 0.164 0.000 2.616 322 G HA2 0.445 4.405 3.960 0.000 0.000 0.268 322 G HA3 0.445 4.405 3.960 0.000 0.000 0.268 322 G C 0.394 175.426 174.900 0.221 0.000 1.213 322 G CA -0.268 44.919 45.100 0.146 0.000 0.926 322 G HN 0.823 nan 8.290 nan 0.000 0.523 323 Q N -0.389 119.513 119.800 0.169 0.000 2.500 323 Q HA -0.008 4.332 4.340 0.000 0.000 0.213 323 Q C 2.051 178.112 176.000 0.102 0.000 0.974 323 Q CA 0.793 56.705 55.803 0.182 0.000 0.918 323 Q CB 0.181 28.982 28.738 0.105 0.000 0.980 323 Q HN 0.569 nan 8.270 nan 0.000 0.505 324 G N 0.276 109.119 108.800 0.071 0.000 3.189 324 G HA2 -0.094 3.866 3.960 0.000 0.000 0.225 324 G HA3 -0.094 3.866 3.960 0.000 0.000 0.225 324 G C 0.961 175.819 174.900 -0.069 0.000 1.159 324 G CA -0.108 44.977 45.100 -0.026 0.000 0.763 324 G HN 0.496 nan 8.290 nan 0.000 0.549 325 H N 0.827 119.920 119.070 0.037 0.000 2.400 325 H HA -0.111 4.445 4.556 0.000 0.000 0.295 325 H C 1.937 177.285 175.328 0.033 0.000 1.118 325 H CA 1.142 57.214 56.048 0.039 0.000 1.256 325 H CB -0.168 29.631 29.762 0.062 0.000 1.365 325 H HN 0.181 nan 8.280 nan 0.000 0.502 326 R N 0.531 120.703 120.500 -0.547 0.000 2.200 326 R HA 0.004 4.344 4.340 0.000 0.000 0.234 326 R C 1.981 178.220 176.300 -0.101 0.000 1.127 326 R CA 0.982 56.931 56.100 -0.251 0.000 0.989 326 R CB -0.247 29.881 30.300 -0.288 0.000 0.869 326 R HN 0.485 nan 8.270 nan 0.000 0.459 327 M N 0.141 119.682 119.600 -0.097 0.000 2.505 327 M HA 0.160 4.641 4.480 0.000 0.000 0.230 327 M C 0.396 176.670 176.300 -0.042 0.000 1.153 327 M CA -0.273 54.993 55.300 -0.058 0.000 0.997 327 M CB 0.494 33.059 32.600 -0.058 0.000 1.606 327 M HN -0.121 nan 8.290 nan 0.000 0.481 328 A N 1.697 124.503 122.820 -0.023 0.000 2.477 328 A HA 0.333 4.653 4.320 0.000 0.000 0.246 328 A C -0.014 177.554 177.584 -0.026 0.000 1.078 328 A CA 0.164 52.188 52.037 -0.021 0.000 0.770 328 A CB 0.230 19.240 19.000 0.017 0.000 1.011 328 A HN 0.486 nan 8.150 nan 0.000 0.494 329 R N 1.867 122.337 120.500 -0.049 0.000 2.494 329 R HA 0.319 4.659 4.340 0.000 0.000 0.305 329 R C -0.967 175.313 176.300 -0.034 0.000 0.959 329 R CA -0.382 55.694 56.100 -0.040 0.000 0.864 329 R CB 1.872 32.140 30.300 -0.053 0.000 1.159 329 R HN 0.799 nan 8.270 nan 0.000 0.446 330 E N 4.669 124.860 120.200 -0.015 0.000 1.963 330 E HA 0.203 4.553 4.350 0.000 0.000 0.274 330 E C -0.765 175.833 176.600 -0.004 0.000 1.061 330 E CA -0.317 56.079 56.400 -0.007 0.000 0.847 330 E CB 0.401 30.103 29.700 0.003 0.000 1.083 330 E HN 0.195 nan 8.360 nan 0.000 0.402 331 L N 0.410 121.631 121.223 -0.003 0.000 2.892 331 L HA 0.575 4.916 4.340 0.000 0.000 0.269 331 L C -3.043 173.837 176.870 0.017 0.000 1.058 331 L CA -3.112 51.730 54.840 0.004 0.000 0.923 331 L CB -0.305 41.753 42.059 -0.003 0.000 1.518 331 L HN 0.034 nan 8.230 nan 0.000 0.402 332 P HA 0.205 nan 4.420 nan 0.000 0.266 332 P C 0.376 177.716 177.300 0.065 0.000 1.195 332 P CA 0.572 63.695 63.100 0.038 0.000 0.768 332 P CB 0.726 32.443 31.700 0.029 0.000 0.838 333 A N 4.046 126.931 122.820 0.108 0.000 1.940 333 A HA -0.137 4.184 4.320 0.000 0.000 0.219 333 A C 2.340 180.040 177.584 0.194 0.000 1.176 333 A CA 2.228 54.396 52.037 0.219 0.000 0.631 333 A CB -1.776 17.375 19.000 0.252 0.000 0.814 333 A HN 0.640 nan 8.150 nan 0.000 0.446 334 G N -0.563 108.302 108.800 0.109 0.000 2.440 334 G HA2 -0.235 3.725 3.960 0.000 0.000 0.218 334 G HA3 -0.235 3.725 3.960 0.000 0.000 0.218 334 G C 1.632 176.577 174.900 0.075 0.000 1.154 334 G CA 0.857 46.007 45.100 0.084 0.000 0.767 334 G HN 0.426 nan 8.290 nan 0.000 0.552 335 R N -0.216 120.317 120.500 0.055 0.000 2.115 335 R HA 0.098 4.438 4.340 0.000 0.000 0.226 335 R C 2.381 178.698 176.300 0.027 0.000 1.100 335 R CA 0.439 56.560 56.100 0.035 0.000 0.980 335 R CB -1.296 29.016 30.300 0.021 0.000 0.875 335 R HN 0.444 nan 8.270 nan 0.000 0.445 336 L N 0.754 121.993 121.223 0.027 0.000 2.046 336 L HA -0.098 4.243 4.340 0.000 0.000 0.208 336 L C 2.028 178.896 176.870 -0.003 0.000 1.077 336 L CA 1.451 56.271 54.840 -0.034 0.000 0.747 336 L CB -0.458 41.521 42.059 -0.134 0.000 0.896 336 L HN -0.136 nan 8.230 nan 0.000 0.432 337 V N -0.107 119.866 119.914 0.098 0.000 2.343 337 V HA -0.286 3.834 4.120 0.000 0.000 0.247 337 V C 2.518 178.657 176.094 0.075 0.000 1.051 337 V CA 2.040 64.420 62.300 0.133 0.000 1.036 337 V CB -0.669 31.262 31.823 0.180 0.000 0.654 337 V HN 0.512 nan 8.190 nan 0.000 0.451 338 E N -0.111 120.123 120.200 0.057 0.000 2.058 338 E HA -0.194 4.156 4.350 0.000 0.000 0.194 338 E C 2.263 178.878 176.600 0.025 0.000 0.997 338 E CA 1.650 58.074 56.400 0.040 0.000 0.801 338 E CB -0.281 29.438 29.700 0.032 0.000 0.746 338 E HN 0.458 nan 8.360 nan 0.000 0.450 339 V N 1.594 121.515 119.914 0.012 0.000 2.295 339 V HA -0.263 3.857 4.120 0.000 0.000 0.246 339 V C 2.360 178.453 176.094 -0.002 0.000 1.049 339 V CA 1.513 63.812 62.300 -0.001 0.000 1.024 339 V CB -0.478 31.334 31.823 -0.017 0.000 0.648 339 V HN 0.260 nan 8.190 nan 0.000 0.447 340 L N 0.057 121.278 121.223 -0.004 0.000 2.046 340 L HA -0.184 4.156 4.340 0.000 0.000 0.208 340 L C 2.744 179.629 176.870 0.024 0.000 1.077 340 L CA 1.643 56.484 54.840 0.001 0.000 0.747 340 L CB -0.824 41.237 42.059 0.003 0.000 0.896 340 L HN 0.373 nan 8.230 nan 0.000 0.432 341 A N -0.036 122.806 122.820 0.038 0.000 1.902 341 A HA -0.177 4.143 4.320 0.000 0.000 0.217 341 A C 2.527 180.128 177.584 0.028 0.000 1.181 341 A CA 1.780 53.842 52.037 0.042 0.000 0.623 341 A CB -0.682 18.348 19.000 0.050 0.000 0.818 341 A HN 0.414 nan 8.150 nan 0.000 0.443 342 A N -0.205 122.627 122.820 0.021 0.000 1.877 342 A HA -0.166 4.154 4.320 0.000 0.000 0.216 342 A C 1.914 179.505 177.584 0.011 0.000 1.186 342 A CA 1.642 53.688 52.037 0.015 0.000 0.620 342 A CB -0.561 18.446 19.000 0.011 0.000 0.822 342 A HN 0.624 nan 8.150 nan 0.000 0.443 343 E N -0.714 119.491 120.200 0.008 0.000 2.110 343 E HA -0.191 4.159 4.350 0.000 0.000 0.193 343 E C 1.934 178.539 176.600 0.009 0.000 0.988 343 E CA 1.174 57.577 56.400 0.005 0.000 0.804 343 E CB -0.267 29.433 29.700 -0.001 0.000 0.745 343 E HN 0.520 nan 8.360 nan 0.000 0.458 344 L N 1.123 122.355 121.223 0.015 0.000 1.994 344 L HA -0.154 4.186 4.340 0.000 0.000 0.208 344 L C 2.238 179.117 176.870 0.016 0.000 1.071 344 L CA 2.256 57.107 54.840 0.019 0.000 0.745 344 L CB -0.851 41.225 42.059 0.029 0.000 0.892 344 L HN 0.040 nan 8.230 nan 0.000 0.431 345 A N -0.631 122.198 122.820 0.016 0.000 1.883 345 A HA -0.312 4.008 4.320 0.000 0.000 0.217 345 A C 2.340 179.930 177.584 0.010 0.000 1.186 345 A CA 1.986 54.031 52.037 0.014 0.000 0.624 345 A CB -0.948 18.060 19.000 0.014 0.000 0.822 345 A HN 0.687 nan 8.150 nan 0.000 0.444 346 E N -0.135 120.070 120.200 0.009 0.000 2.118 346 E HA -0.158 4.192 4.350 0.000 0.000 0.195 346 E C 2.028 178.632 176.600 0.006 0.000 0.992 346 E CA 1.220 57.624 56.400 0.006 0.000 0.804 346 E CB -0.272 29.431 29.700 0.005 0.000 0.741 346 E HN 0.543 nan 8.360 nan 0.000 0.458 347 A N 1.017 123.841 122.820 0.007 0.000 1.929 347 A HA -0.088 4.232 4.320 0.000 0.000 0.216 347 A C 2.157 179.745 177.584 0.007 0.000 1.176 347 A CA 1.077 53.117 52.037 0.006 0.000 0.628 347 A CB -0.322 18.682 19.000 0.007 0.000 0.816 347 A HN 0.168 nan 8.150 nan 0.000 0.444 348 R N -0.784 119.721 120.500 0.008 0.000 2.070 348 R HA -0.095 4.245 4.340 0.000 0.000 0.233 348 R C 2.325 178.628 176.300 0.006 0.000 1.137 348 R CA 1.919 58.024 56.100 0.007 0.000 0.945 348 R CB -0.885 29.420 30.300 0.008 0.000 0.845 348 R HN 0.498 nan 8.270 nan 0.000 0.430 349 T N 1.013 115.571 114.554 0.006 0.000 2.635 349 T HA -0.231 4.119 4.350 0.000 0.000 0.267 349 T C 1.940 176.643 174.700 0.004 0.000 1.040 349 T CA 1.713 63.816 62.100 0.005 0.000 1.156 349 T CB -0.381 68.490 68.868 0.005 0.000 0.863 349 T HN 0.431 nan 8.240 nan 0.000 0.430 350 A N 1.493 124.315 122.820 0.004 0.000 1.908 350 A HA 0.046 4.367 4.320 0.000 0.000 0.218 350 A C 1.413 178.999 177.584 0.003 0.000 1.181 350 A CA 0.806 52.845 52.037 0.003 0.000 0.627 350 A CB -0.669 18.333 19.000 0.003 0.000 0.818 350 A HN 0.412 nan 8.150 nan 0.000 0.445 351 L N 0.000 121.225 121.223 0.004 0.000 2.949 351 L HA 0.000 4.340 4.340 0.000 0.000 0.249 351 L CA 0.000 54.842 54.840 0.004 0.000 0.813 351 L CB 0.000 42.062 42.059 0.004 0.000 0.961 351 L HN 0.000 nan 8.230 nan 0.000 0.502