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 3h8i_1_A DATA FIRST_RESID 2 DATA SEQUENCE TKVLVLGGRF GALTAAYTLK RLVGSKADVK VINKSRFSYF RPALPHVAIG DATA SEQUENCE VRDVDELKVD LSEALPEKGI QFQEGTVEKI DAKSSMVYYT KPDGSMAEEE DATA SEQUENCE YDYVIVGIGA HLATELVKGW DKYGYSVCEP EFATKLREKL ESFQGGNIAI DATA SEQUENCE GSGPFYQGHN PKPKVPENFV PNADSACEGP VFEMSLMLHG YFKKKGMLDK DATA SEQUENCE VHVTVFSPGE YLSDLSPNSR KAVASIYNQL GIKLVHNFKI KEIREHEIVD DATA SEQUENCE EKGNTIPADI TILLPPYTGN PALKNSTPDL VDDGGFIPTD LNMVSIKYDN DATA SEQUENCE VYAVGDANSM TVPKLGYLAV MTGRIAAQHL ANRLGVPTKV DKYYPTIVCV DATA SEQUENCE ADNPYE 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.766 174.700 0.110 0.000 1.109 2 T CA 0.000 62.169 62.100 0.115 0.000 1.349 2 T CB 0.000 68.972 68.868 0.173 0.000 0.612 3 K N 2.880 123.351 120.400 0.118 0.000 2.307 3 K HA 0.700 5.020 4.320 0.000 0.000 0.263 3 K C -1.109 175.594 176.600 0.172 0.000 0.973 3 K CA -0.629 55.725 56.287 0.112 0.000 0.846 3 K CB 1.033 33.582 32.500 0.082 0.000 1.100 3 K HN 0.408 nan 8.250 nan 0.000 0.438 4 V N 6.371 126.370 119.914 0.142 0.000 2.357 4 V HA 0.344 4.464 4.120 0.000 0.000 0.284 4 V C -0.144 175.990 176.094 0.066 0.000 1.018 4 V CA -0.871 61.517 62.300 0.146 0.000 0.841 4 V CB 1.275 33.161 31.823 0.105 0.000 0.991 4 V HN 0.723 nan 8.190 nan 0.000 0.437 5 L N 5.216 126.466 121.223 0.044 0.000 2.307 5 L HA 0.611 4.951 4.340 0.000 0.000 0.282 5 L C -0.566 176.268 176.870 -0.061 0.000 1.051 5 L CA -0.657 54.171 54.840 -0.019 0.000 0.804 5 L CB 1.902 43.951 42.059 -0.016 0.000 1.197 5 L HN 0.363 nan 8.230 nan 0.000 0.431 6 V N 5.141 125.018 119.914 -0.061 0.000 2.378 6 V HA 0.354 4.474 4.120 0.000 0.000 0.288 6 V C 0.039 176.099 176.094 -0.056 0.000 1.016 6 V CA -0.479 61.788 62.300 -0.055 0.000 0.840 6 V CB 1.695 33.487 31.823 -0.051 0.000 0.994 6 V HN 0.507 nan 8.190 nan 0.000 0.431 7 L N 5.195 126.389 121.223 -0.047 0.000 2.276 7 L HA 0.869 5.209 4.340 0.000 0.000 0.286 7 L C 0.845 177.712 176.870 -0.005 0.000 1.061 7 L CA 0.135 54.950 54.840 -0.041 0.000 0.807 7 L CB 0.895 42.930 42.059 -0.039 0.000 1.177 7 L HN 0.916 nan 8.230 nan 0.000 0.429 8 G N 2.030 110.831 108.800 0.002 0.000 2.555 8 G HA2 0.133 4.093 3.960 0.000 0.000 0.686 8 G HA3 0.133 4.093 3.960 0.000 0.000 0.686 8 G C -0.115 174.811 174.900 0.044 0.000 1.275 8 G CA -0.412 44.706 45.100 0.030 0.000 0.871 8 G HN 0.927 nan 8.290 nan 0.000 0.603 9 G N -0.489 108.337 108.800 0.044 0.000 4.552 9 G HA2 0.595 4.555 3.960 0.000 0.000 0.281 9 G HA3 0.595 4.555 3.960 0.000 0.000 0.281 9 G C 0.425 175.349 174.900 0.039 0.000 1.037 9 G CA 0.506 45.631 45.100 0.041 0.000 0.806 9 G HN 0.663 nan 8.290 nan 0.000 0.495 10 R N -1.224 119.299 120.500 0.038 0.000 3.379 10 R HA 0.533 4.873 4.340 0.000 0.000 0.189 10 R C 0.849 177.191 176.300 0.069 0.000 1.353 10 R CA -0.868 55.225 56.100 -0.012 0.000 0.804 10 R CB -0.044 30.126 30.300 -0.216 0.000 1.496 10 R HN -0.003 nan 8.270 nan 0.000 0.465 11 F N 1.250 121.371 119.950 0.285 0.000 2.043 11 F HA -0.232 4.295 4.527 0.000 0.000 0.297 11 F C 2.423 178.320 175.800 0.162 0.000 1.118 11 F CA 2.014 60.153 58.000 0.232 0.000 1.202 11 F CB -0.916 38.201 39.000 0.196 0.000 0.965 11 F HN 0.687 nan 8.300 nan 0.000 0.482 12 G N -0.827 108.158 108.800 0.309 0.000 2.404 12 G HA2 -0.096 3.864 3.960 0.000 0.000 0.215 12 G HA3 -0.096 3.864 3.960 0.000 0.000 0.215 12 G C 1.821 176.805 174.900 0.139 0.000 1.174 12 G CA 0.907 46.127 45.100 0.201 0.000 0.780 12 G HN 0.504 nan 8.290 nan 0.000 0.537 13 A N 0.668 123.557 122.820 0.115 0.000 1.835 13 A HA 0.047 4.367 4.320 0.000 0.000 0.215 13 A C 2.365 179.977 177.584 0.047 0.000 1.199 13 A CA 1.636 53.710 52.037 0.062 0.000 0.615 13 A CB -0.660 18.368 19.000 0.047 0.000 0.838 13 A HN 0.258 nan 8.150 nan 0.000 0.444 14 L N 0.145 121.417 121.223 0.081 0.000 2.042 14 L HA -0.158 4.182 4.340 0.000 0.000 0.210 14 L C 2.745 179.741 176.870 0.209 0.000 1.076 14 L CA 2.441 57.346 54.840 0.110 0.000 0.749 14 L CB -1.724 40.464 42.059 0.216 0.000 0.893 14 L HN 0.425 nan 8.230 nan 0.000 0.432 15 T N -0.370 114.299 114.554 0.192 0.000 2.684 15 T HA -0.198 4.152 4.350 0.000 0.000 0.267 15 T C 1.964 176.740 174.700 0.127 0.000 1.036 15 T CA 1.471 63.680 62.100 0.181 0.000 1.148 15 T CB -0.374 68.598 68.868 0.173 0.000 0.863 15 T HN 0.429 nan 8.240 nan 0.000 0.436 16 A N 1.423 124.289 122.820 0.077 0.000 1.873 16 A HA 0.216 4.536 4.320 0.000 0.000 0.215 16 A C 2.647 180.222 177.584 -0.015 0.000 1.186 16 A CA 1.809 53.856 52.037 0.018 0.000 0.616 16 A CB -1.202 17.794 19.000 -0.005 0.000 0.823 16 A HN 0.499 nan 8.150 nan 0.000 0.442 17 A N -0.971 121.819 122.820 -0.049 0.000 1.841 17 A HA -0.131 4.189 4.320 0.000 0.000 0.216 17 A C 2.112 179.637 177.584 -0.098 0.000 1.199 17 A CA 1.645 53.606 52.037 -0.128 0.000 0.621 17 A CB -1.127 17.718 19.000 -0.257 0.000 0.835 17 A HN 0.607 nan 8.150 nan 0.000 0.445 18 Y N 0.593 120.889 120.300 -0.007 0.000 2.128 18 Y HA -0.228 4.322 4.550 0.000 0.000 0.284 18 Y C 3.064 178.957 175.900 -0.012 0.000 1.154 18 Y CA 1.767 59.860 58.100 -0.012 0.000 1.149 18 Y CB -0.775 37.676 38.460 -0.016 0.000 0.976 18 Y HN 0.308 nan 8.280 nan 0.000 0.505 19 T N 0.399 115.044 114.554 0.151 0.000 2.746 19 T HA -0.198 4.152 4.350 0.000 0.000 0.267 19 T C 1.838 176.558 174.700 0.032 0.000 1.039 19 T CA 1.343 63.489 62.100 0.077 0.000 1.142 19 T CB -0.571 68.332 68.868 0.059 0.000 0.866 19 T HN 0.146 nan 8.240 nan 0.000 0.444 20 L N 1.220 122.445 121.223 0.003 0.000 2.005 20 L HA 0.044 4.384 4.340 0.000 0.000 0.207 20 L C 2.321 179.183 176.870 -0.014 0.000 1.072 20 L CA 1.877 56.698 54.840 -0.032 0.000 0.744 20 L CB -0.630 41.388 42.059 -0.068 0.000 0.895 20 L HN -0.039 nan 8.230 nan 0.000 0.433 21 K N 0.204 120.603 120.400 -0.001 0.000 2.009 21 K HA -0.238 4.082 4.320 0.000 0.000 0.210 21 K C 2.412 179.027 176.600 0.024 0.000 1.049 21 K CA 2.035 58.327 56.287 0.009 0.000 0.929 21 K CB -0.512 31.994 32.500 0.011 0.000 0.714 21 K HN 0.371 nan 8.250 nan 0.000 0.440 22 R N 0.072 120.599 120.500 0.045 0.000 2.127 22 R HA -0.112 4.228 4.340 0.000 0.000 0.238 22 R C 2.063 178.374 176.300 0.019 0.000 1.134 22 R CA 1.559 57.682 56.100 0.038 0.000 0.975 22 R CB -0.263 30.065 30.300 0.047 0.000 0.865 22 R HN 0.265 nan 8.270 nan 0.000 0.447 23 L N 0.297 121.526 121.223 0.011 0.000 2.209 23 L HA -0.035 4.305 4.340 0.000 0.000 0.207 23 L C 2.126 178.993 176.870 -0.005 0.000 1.094 23 L CA 0.740 55.580 54.840 0.000 0.000 0.790 23 L CB 0.275 42.329 42.059 -0.009 0.000 0.932 23 L HN 0.232 nan 8.230 nan 0.000 0.447 24 V N -5.093 114.816 119.914 -0.007 0.000 3.645 24 V HA 0.497 4.617 4.120 0.000 0.000 0.275 24 V C 1.433 177.528 176.094 0.001 0.000 1.356 24 V CA 0.356 62.652 62.300 -0.008 0.000 1.051 24 V CB -0.152 31.660 31.823 -0.018 0.000 0.828 24 V HN 0.408 nan 8.190 nan 0.000 0.441 25 G N 2.466 111.270 108.800 0.006 0.000 2.672 25 G HA2 -0.473 3.487 3.960 0.000 0.000 0.332 25 G HA3 -0.473 3.487 3.960 0.000 0.000 0.332 25 G C 1.367 176.273 174.900 0.011 0.000 1.213 25 G CA 2.342 47.448 45.100 0.010 0.000 0.980 25 G HN 1.610 nan 8.290 nan 0.000 0.548 26 S N 0.437 116.144 115.700 0.011 0.000 2.527 26 S HA 0.157 4.627 4.470 0.000 0.000 0.222 26 S C 1.721 176.331 174.600 0.016 0.000 0.985 26 S CA 1.387 59.595 58.200 0.014 0.000 0.921 26 S CB 0.090 63.298 63.200 0.013 0.000 0.772 26 S HN 0.669 nan 8.310 nan 0.000 0.529 27 K N 1.672 122.081 120.400 0.015 0.000 2.585 27 K HA 0.224 4.544 4.320 0.000 0.000 0.194 27 K C 0.493 177.110 176.600 0.029 0.000 1.037 27 K CA 0.661 56.959 56.287 0.019 0.000 0.964 27 K CB -0.253 32.254 32.500 0.012 0.000 0.787 27 K HN 0.576 nan 8.250 nan 0.000 0.488 28 A N 0.838 123.674 122.820 0.027 0.000 2.599 28 A HA 0.261 4.581 4.320 0.000 0.000 0.294 28 A C -1.849 175.754 177.584 0.032 0.000 1.055 28 A CA -0.961 51.100 52.037 0.040 0.000 0.683 28 A CB 1.125 20.150 19.000 0.042 0.000 1.278 28 A HN -0.012 nan 8.150 nan 0.000 0.412 29 D N 1.519 121.943 120.400 0.041 0.000 2.317 29 D HA 0.453 5.093 4.640 0.000 0.000 0.234 29 D C -0.606 175.710 176.300 0.027 0.000 1.112 29 D CA 0.150 54.167 54.000 0.029 0.000 0.840 29 D CB 1.764 42.582 40.800 0.030 0.000 1.078 29 D HN 0.226 nan 8.370 nan 0.000 0.486 30 V N 3.481 123.399 119.914 0.007 0.000 2.370 30 V HA 0.296 4.416 4.120 0.000 0.000 0.279 30 V C 0.337 176.419 176.094 -0.020 0.000 1.029 30 V CA -0.579 61.715 62.300 -0.010 0.000 0.870 30 V CB 1.582 33.386 31.823 -0.032 0.000 0.984 30 V HN 0.307 nan 8.190 nan 0.000 0.451 31 K N 3.904 124.291 120.400 -0.022 0.000 2.378 31 K HA 0.750 5.070 4.320 0.000 0.000 0.252 31 K C -1.729 174.837 176.600 -0.058 0.000 0.931 31 K CA -0.556 55.708 56.287 -0.037 0.000 0.794 31 K CB 2.441 34.917 32.500 -0.040 0.000 1.181 31 K HN 0.450 nan 8.250 nan 0.000 0.425 32 V N 5.681 125.565 119.914 -0.049 0.000 2.459 32 V HA 0.454 4.574 4.120 0.000 0.000 0.295 32 V C -0.282 175.720 176.094 -0.153 0.000 1.029 32 V CA -0.749 61.529 62.300 -0.037 0.000 0.874 32 V CB 1.515 33.379 31.823 0.067 0.000 0.985 32 V HN 0.670 nan 8.190 nan 0.000 0.438 33 I N 4.617 125.068 120.570 -0.199 0.000 2.382 33 I HA 0.454 4.624 4.170 0.000 0.000 0.286 33 I C -0.430 175.573 176.117 -0.189 0.000 1.002 33 I CA -0.296 60.786 61.300 -0.363 0.000 1.135 33 I CB 1.626 39.325 38.000 -0.502 0.000 1.288 33 I HN 0.584 nan 8.210 nan 0.000 0.448 34 N N 4.119 122.742 118.700 -0.128 0.000 2.240 34 N HA 0.256 4.996 4.740 0.000 0.000 0.302 34 N C 0.619 176.144 175.510 0.025 0.000 1.106 34 N CA -0.851 52.224 53.050 0.042 0.000 0.778 34 N CB 1.762 40.388 38.487 0.232 0.000 1.431 34 N HN 0.543 nan 8.380 nan 0.000 0.479 35 K N 0.085 120.508 120.400 0.039 0.000 2.442 35 K HA 0.018 4.338 4.320 0.000 0.000 0.198 35 K C -0.161 176.492 176.600 0.089 0.000 1.042 35 K CA 0.645 56.963 56.287 0.051 0.000 0.958 35 K CB -0.151 32.381 32.500 0.054 0.000 0.766 35 K HN 0.407 nan 8.250 nan 0.000 0.474 36 S N -0.746 115.028 115.700 0.123 0.000 2.588 36 S HA 0.299 4.769 4.470 0.000 0.000 0.275 36 S C 0.277 174.964 174.600 0.144 0.000 1.130 36 S CA -1.139 57.148 58.200 0.145 0.000 0.855 36 S CB 2.103 65.403 63.200 0.166 0.000 1.116 36 S HN 0.253 nan 8.310 nan 0.000 0.472 37 R N -0.159 120.361 120.500 0.034 0.000 2.115 37 R HA 0.184 4.524 4.340 0.000 0.000 0.226 37 R C -0.652 175.238 176.300 -0.683 0.000 1.100 37 R CA 0.882 56.796 56.100 -0.310 0.000 0.980 37 R CB -0.115 29.878 30.300 -0.513 0.000 0.875 37 R HN 0.628 nan 8.270 nan 0.000 0.445 38 F N -0.274 119.612 119.950 -0.108 0.000 2.492 38 F HA 0.406 4.933 4.527 0.000 0.000 0.327 38 F C -0.131 175.482 175.800 -0.311 0.000 1.079 38 F CA -0.855 56.975 58.000 -0.282 0.000 0.967 38 F CB 2.205 40.959 39.000 -0.411 0.000 1.169 38 F HN -0.262 nan 8.300 nan 0.000 0.472 39 S N 1.509 117.086 115.700 -0.205 0.000 2.552 39 S HA 0.559 5.029 4.470 0.000 0.000 0.314 39 S C -1.464 172.954 174.600 -0.304 0.000 1.099 39 S CA -0.620 57.462 58.200 -0.197 0.000 1.070 39 S CB 0.477 63.646 63.200 -0.051 0.000 0.998 39 S HN 0.368 nan 8.310 nan 0.000 0.474 40 Y N 1.707 121.905 120.300 -0.169 0.000 2.360 40 Y HA 0.597 5.147 4.550 0.000 0.000 0.337 40 Y C -0.485 175.230 175.900 -0.307 0.000 1.039 40 Y CA -1.136 56.924 58.100 -0.067 0.000 1.109 40 Y CB 0.772 39.218 38.460 -0.024 0.000 1.201 40 Y HN 0.523 nan 8.280 nan 0.000 0.458 41 F N 2.647 122.681 119.950 0.140 0.000 2.532 41 F HA 0.566 5.093 4.527 0.000 0.000 0.365 41 F C 0.325 176.203 175.800 0.130 0.000 1.112 41 F CA -1.230 56.834 58.000 0.107 0.000 1.082 41 F CB 0.813 39.830 39.000 0.028 0.000 1.319 41 F HN 0.418 nan 8.300 nan 0.000 0.457 42 R N 1.620 122.269 120.500 0.248 0.000 2.465 42 R HA 0.647 4.987 4.340 0.000 0.000 0.198 42 R C -2.200 174.202 176.300 0.171 0.000 1.188 42 R CA -1.475 54.732 56.100 0.179 0.000 1.080 42 R CB -0.200 30.172 30.300 0.119 0.000 1.862 42 R HN 0.199 nan 8.270 nan 0.000 0.517 43 P HA 0.280 nan 4.420 nan 0.000 0.301 43 P C -0.666 176.673 177.300 0.066 0.000 1.350 43 P CA -0.277 62.873 63.100 0.083 0.000 0.941 43 P CB 1.837 33.558 31.700 0.035 0.000 1.128 44 A N 3.312 126.168 122.820 0.060 0.000 1.881 44 A HA -0.133 4.187 4.320 0.000 0.000 0.219 44 A C 0.680 178.278 177.584 0.024 0.000 1.215 44 A CA 1.589 53.654 52.037 0.046 0.000 0.648 44 A CB -1.043 17.974 19.000 0.028 0.000 0.832 44 A HN 0.529 nan 8.150 nan 0.000 0.455 45 L N -0.087 121.131 121.223 -0.009 0.000 2.362 45 L HA 0.398 4.738 4.340 0.000 0.000 0.271 45 L C -2.119 174.719 176.870 -0.052 0.000 1.002 45 L CA -2.365 52.461 54.840 -0.024 0.000 0.818 45 L CB 1.848 43.884 42.059 -0.038 0.000 1.298 45 L HN 0.183 nan 8.230 nan 0.000 0.420 46 P HA 0.037 nan 4.420 nan 0.000 0.275 46 P C -0.935 176.353 177.300 -0.020 0.000 1.270 46 P CA -0.205 62.886 63.100 -0.015 0.000 0.791 46 P CB 0.662 32.359 31.700 -0.005 0.000 1.089 47 H N -0.319 118.737 119.070 -0.024 0.000 2.439 47 H HA 0.239 4.795 4.556 0.000 0.000 0.239 47 H C -0.620 174.680 175.328 -0.047 0.000 1.432 47 H CA -0.817 55.217 56.048 -0.025 0.000 1.373 47 H CB -0.371 29.387 29.762 -0.007 0.000 1.463 47 H HN -0.019 nan 8.280 nan 0.000 0.530 48 V N 3.514 123.468 119.914 0.065 0.000 2.415 48 V HA 0.296 4.416 4.120 0.000 0.000 0.252 48 V C 0.059 176.167 176.094 0.023 0.000 1.043 48 V CA 0.234 62.482 62.300 -0.087 0.000 1.149 48 V CB -0.969 30.664 31.823 -0.318 0.000 1.143 48 V HN 0.740 nan 8.190 nan 0.000 0.478 49 A N 6.814 129.647 122.820 0.022 0.000 2.355 49 A HA 0.790 5.110 4.320 0.000 0.000 0.324 49 A C -0.549 177.078 177.584 0.073 0.000 1.117 49 A CA -0.877 51.174 52.037 0.024 0.000 0.785 49 A CB 1.041 19.989 19.000 -0.087 0.000 1.254 49 A HN 0.640 nan 8.150 nan 0.000 0.453 50 I N 2.203 122.799 120.570 0.044 0.000 2.483 50 I HA 0.333 4.503 4.170 0.000 0.000 0.291 50 I C 1.475 177.591 176.117 -0.001 0.000 1.112 50 I CA 1.776 63.085 61.300 0.015 0.000 1.350 50 I CB 0.139 38.100 38.000 -0.065 0.000 1.419 50 I HN 1.090 nan 8.210 nan 0.000 0.523 51 G N 4.417 113.226 108.800 0.014 0.000 2.203 51 G HA2 -0.197 3.763 3.960 0.000 0.000 0.263 51 G HA3 -0.197 3.763 3.960 0.000 0.000 0.263 51 G C 0.090 174.985 174.900 -0.007 0.000 1.012 51 G CA 0.259 45.360 45.100 0.001 0.000 0.749 51 G HN 0.528 nan 8.290 nan 0.000 0.512 52 V N 0.226 120.134 119.914 -0.011 0.000 2.439 52 V HA 0.430 4.551 4.120 0.000 0.000 0.277 52 V C 0.388 176.471 176.094 -0.020 0.000 1.008 52 V CA -0.564 61.722 62.300 -0.024 0.000 0.846 52 V CB 1.470 33.263 31.823 -0.050 0.000 1.031 52 V HN 0.470 nan 8.190 nan 0.000 0.441 53 R N 2.657 123.153 120.500 -0.005 0.000 2.287 53 R HA 0.323 4.663 4.340 0.000 0.000 0.327 53 R C -0.512 175.798 176.300 0.017 0.000 1.109 53 R CA -0.454 55.650 56.100 0.007 0.000 1.013 53 R CB 0.529 30.832 30.300 0.005 0.000 1.126 53 R HN 0.637 nan 8.270 nan 0.000 0.503 54 D N 4.545 124.966 120.400 0.035 0.000 2.402 54 D HA 0.075 4.715 4.640 0.000 0.000 0.235 54 D C -0.491 175.846 176.300 0.061 0.000 1.226 54 D CA -0.230 53.802 54.000 0.053 0.000 0.918 54 D CB 0.908 41.758 40.800 0.083 0.000 1.043 54 D HN 0.208 nan 8.370 nan 0.000 0.506 55 V N 3.804 123.745 119.914 0.044 0.000 2.583 55 V HA 0.256 4.376 4.120 0.000 0.000 0.287 55 V C 0.398 176.524 176.094 0.052 0.000 1.051 55 V CA -0.175 62.151 62.300 0.045 0.000 1.010 55 V CB 1.558 33.401 31.823 0.032 0.000 0.988 55 V HN 0.546 nan 8.190 nan 0.000 0.478 56 D N 2.955 123.392 120.400 0.062 0.000 3.036 56 D HA 0.144 4.784 4.640 0.000 0.000 0.244 56 D C -0.341 176.013 176.300 0.089 0.000 1.337 56 D CA -0.392 53.649 54.000 0.069 0.000 0.829 56 D CB 0.638 41.479 40.800 0.069 0.000 1.478 56 D HN 0.763 nan 8.370 nan 0.000 0.570 57 E N 1.800 122.058 120.200 0.096 0.000 2.179 57 E HA 0.470 4.820 4.350 0.000 0.000 0.275 57 E C -1.202 175.488 176.600 0.149 0.000 0.945 57 E CA -1.059 55.424 56.400 0.139 0.000 0.792 57 E CB 1.625 31.411 29.700 0.144 0.000 1.125 57 E HN 0.170 nan 8.360 nan 0.000 0.397 58 L N 3.735 125.073 121.223 0.192 0.000 2.272 58 L HA 0.413 4.753 4.340 0.000 0.000 0.289 58 L C -0.955 176.043 176.870 0.214 0.000 1.032 58 L CA -0.289 54.646 54.840 0.159 0.000 0.810 58 L CB 0.980 43.104 42.059 0.109 0.000 1.205 58 L HN 0.659 nan 8.230 nan 0.000 0.422 59 K N 4.906 125.377 120.400 0.120 0.000 2.367 59 K HA 0.598 4.918 4.320 0.000 0.000 0.263 59 K C -1.602 175.000 176.600 0.004 0.000 1.000 59 K CA -0.632 55.661 56.287 0.010 0.000 0.891 59 K CB 1.200 33.700 32.500 -0.001 0.000 1.117 59 K HN 0.544 nan 8.250 nan 0.000 0.443 60 V N 3.369 123.286 119.914 0.005 0.000 2.427 60 V HA 0.151 4.271 4.120 0.000 0.000 0.286 60 V C -0.263 175.831 176.094 -0.000 0.000 1.034 60 V CA -0.742 61.568 62.300 0.017 0.000 0.893 60 V CB 1.462 33.312 31.823 0.045 0.000 0.982 60 V HN 0.769 nan 8.190 nan 0.000 0.452 61 D N 3.953 124.331 120.400 -0.037 0.000 2.443 61 D HA 0.301 4.941 4.640 0.000 0.000 0.221 61 D C 0.948 177.017 176.300 -0.386 0.000 1.097 61 D CA -0.251 53.601 54.000 -0.248 0.000 0.865 61 D CB 1.251 41.992 40.800 -0.097 0.000 1.034 61 D HN 0.424 nan 8.370 nan 0.000 0.511 62 L N 2.586 123.436 121.223 -0.621 0.000 2.127 62 L HA -0.205 4.135 4.340 0.000 0.000 0.211 62 L C 2.491 178.829 176.870 -0.886 0.000 1.089 62 L CA 1.339 55.688 54.840 -0.818 0.000 0.757 62 L CB -0.558 40.760 42.059 -1.234 0.000 0.899 62 L HN 0.396 nan 8.230 nan 0.000 0.434 63 S N -0.457 114.733 115.700 -0.851 0.000 2.399 63 S HA -0.191 4.279 4.470 0.000 0.000 0.231 63 S C 1.680 176.189 174.600 -0.152 0.000 1.022 63 S CA 1.384 59.387 58.200 -0.328 0.000 0.983 63 S CB -0.145 62.970 63.200 -0.141 0.000 0.803 63 S HN 0.571 nan 8.310 nan 0.000 0.480 64 E N 1.048 121.146 120.200 -0.171 0.000 2.162 64 E HA 0.333 4.683 4.350 0.000 0.000 0.193 64 E C 2.442 179.007 176.600 -0.058 0.000 0.953 64 E CA 0.536 56.888 56.400 -0.079 0.000 0.849 64 E CB -0.308 29.360 29.700 -0.054 0.000 0.810 64 E HN 0.587 nan 8.360 nan 0.000 0.470 65 A N 1.462 124.233 122.820 -0.081 0.000 1.902 65 A HA -0.136 4.184 4.320 0.000 0.000 0.217 65 A C 2.169 179.779 177.584 0.042 0.000 1.181 65 A CA 1.071 53.101 52.037 -0.013 0.000 0.623 65 A CB -0.582 18.414 19.000 -0.007 0.000 0.818 65 A HN 0.093 nan 8.150 nan 0.000 0.443 66 L N -0.726 120.475 121.223 -0.037 0.000 2.007 66 L HA -0.075 4.265 4.340 0.000 0.000 0.205 66 L C -0.434 176.435 176.870 -0.001 0.000 1.073 66 L CA 1.258 56.070 54.840 -0.046 0.000 0.744 66 L CB -1.376 40.617 42.059 -0.110 0.000 0.898 66 L HN 0.187 nan 8.230 nan 0.000 0.435 67 P HA -0.241 nan 4.420 nan 0.000 0.216 67 P C 1.221 178.536 177.300 0.026 0.000 1.153 67 P CA 1.357 64.468 63.100 0.019 0.000 0.858 67 P CB 0.006 31.718 31.700 0.020 0.000 0.789 68 E N -0.264 119.952 120.200 0.028 0.000 2.394 68 E HA -0.214 4.136 4.350 0.000 0.000 0.202 68 E C 1.099 177.731 176.600 0.054 0.000 1.029 68 E CA 1.429 57.849 56.400 0.034 0.000 0.855 68 E CB -0.566 29.151 29.700 0.028 0.000 0.770 68 E HN -0.008 nan 8.360 nan 0.000 0.527 69 K N -1.289 119.159 120.400 0.079 0.000 2.469 69 K HA 0.261 4.581 4.320 0.000 0.000 0.204 69 K C 0.583 177.221 176.600 0.064 0.000 1.047 69 K CA 0.445 56.796 56.287 0.107 0.000 1.072 69 K CB 0.844 33.498 32.500 0.256 0.000 0.863 69 K HN 0.182 nan 8.250 nan 0.000 0.530 70 G N 1.900 110.722 108.800 0.036 0.000 2.137 70 G HA2 -0.239 3.721 3.960 0.000 0.000 0.237 70 G HA3 -0.239 3.721 3.960 0.000 0.000 0.237 70 G C -0.022 174.881 174.900 0.005 0.000 1.002 70 G CA -0.033 45.079 45.100 0.020 0.000 0.702 70 G HN 0.259 nan 8.290 nan 0.000 0.515 71 I N 0.859 121.424 120.570 -0.008 0.000 2.389 71 I HA 0.334 4.504 4.170 0.000 0.000 0.288 71 I C 0.657 176.772 176.117 -0.004 0.000 0.999 71 I CA -0.887 60.391 61.300 -0.036 0.000 1.129 71 I CB 1.503 39.431 38.000 -0.121 0.000 1.288 71 I HN 0.163 nan 8.210 nan 0.000 0.444 72 Q N 4.766 124.569 119.800 0.006 0.000 2.382 72 Q HA 0.475 4.815 4.340 0.000 0.000 0.229 72 Q C -1.097 174.950 176.000 0.078 0.000 1.006 72 Q CA -0.237 55.584 55.803 0.030 0.000 0.916 72 Q CB 1.468 30.208 28.738 0.003 0.000 1.235 72 Q HN 0.520 nan 8.270 nan 0.000 0.512 73 F N 0.869 120.773 119.950 -0.077 0.000 2.561 73 F HA 0.353 4.880 4.527 0.000 0.000 0.313 73 F C -1.497 174.249 175.800 -0.090 0.000 1.126 73 F CA -0.663 57.279 58.000 -0.097 0.000 0.918 73 F CB 2.054 40.991 39.000 -0.106 0.000 1.199 73 F HN 0.442 nan 8.300 nan 0.000 0.444 74 Q N 4.644 123.762 119.800 -1.136 0.000 2.292 74 Q HA 0.284 4.624 4.340 0.000 0.000 0.270 74 Q C -1.534 173.743 176.000 -1.205 0.000 1.024 74 Q CA -0.513 54.736 55.803 -0.922 0.000 0.768 74 Q CB 1.710 30.162 28.738 -0.476 0.000 1.250 74 Q HN 0.758 nan 8.270 nan 0.000 0.447 75 E N 2.263 121.939 120.200 -0.874 0.000 2.229 75 E HA 0.644 4.994 4.350 0.000 0.000 0.283 75 E C -0.781 175.688 176.600 -0.217 0.000 1.030 75 E CA -0.197 55.941 56.400 -0.437 0.000 0.836 75 E CB 0.520 30.179 29.700 -0.068 0.000 1.068 75 E HN 0.821 nan 8.360 nan 0.000 0.401 76 G N 2.120 110.819 108.800 -0.168 0.000 2.411 76 G HA2 0.167 4.127 3.960 0.000 0.000 0.295 76 G HA3 0.167 4.127 3.960 0.000 0.000 0.295 76 G C -1.187 173.708 174.900 -0.008 0.000 1.542 76 G CA -0.727 44.367 45.100 -0.010 0.000 0.814 76 G HN 0.354 nan 8.290 nan 0.000 0.557 77 T N 1.505 116.121 114.554 0.104 0.000 2.781 77 T HA 0.426 4.776 4.350 0.000 0.000 0.305 77 T C 0.650 175.428 174.700 0.129 0.000 1.001 77 T CA -0.237 61.912 62.100 0.082 0.000 0.950 77 T CB 1.096 70.008 68.868 0.074 0.000 0.955 77 T HN 0.539 nan 8.240 nan 0.000 0.471 78 V N 4.640 124.607 119.914 0.089 0.000 2.617 78 V HA -0.000 4.120 4.120 0.000 0.000 0.304 78 V C 1.304 177.458 176.094 0.100 0.000 1.040 78 V CA 0.570 62.946 62.300 0.126 0.000 1.149 78 V CB 0.416 32.279 31.823 0.066 0.000 0.914 78 V HN 0.833 nan 8.190 nan 0.000 0.487 79 E N 3.642 123.917 120.200 0.125 0.000 2.372 79 E HA 0.151 4.501 4.350 0.000 0.000 0.201 79 E C 0.398 177.014 176.600 0.027 0.000 0.938 79 E CA 0.324 56.761 56.400 0.061 0.000 0.944 79 E CB 0.546 30.279 29.700 0.056 0.000 0.937 79 E HN 0.893 nan 8.360 nan 0.000 0.495 80 K N -0.448 119.996 120.400 0.074 0.000 2.685 80 K HA 0.416 4.736 4.320 0.000 0.000 0.290 80 K C -1.456 175.223 176.600 0.131 0.000 1.018 80 K CA -0.609 55.698 56.287 0.033 0.000 0.860 80 K CB 0.597 33.049 32.500 -0.081 0.000 1.498 80 K HN -0.156 nan 8.250 nan 0.000 0.390 81 I N 1.388 122.012 120.570 0.089 0.000 2.406 81 I HA 0.209 4.379 4.170 0.000 0.000 0.290 81 I C -1.103 175.068 176.117 0.091 0.000 0.999 81 I CA -0.680 60.706 61.300 0.143 0.000 1.124 81 I CB 1.889 39.938 38.000 0.082 0.000 1.289 81 I HN 0.637 nan 8.210 nan 0.000 0.441 82 D N 5.545 126.042 120.400 0.161 0.000 2.485 82 D HA 0.369 5.009 4.640 0.000 0.000 0.221 82 D C 0.877 177.160 176.300 -0.028 0.000 1.112 82 D CA -0.277 53.759 54.000 0.061 0.000 0.911 82 D CB 1.550 42.452 40.800 0.171 0.000 1.019 82 D HN 0.627 nan 8.370 nan 0.000 0.516 83 A N 4.195 126.898 122.820 -0.195 0.000 1.972 83 A HA -0.178 4.142 4.320 0.000 0.000 0.219 83 A C 2.035 179.399 177.584 -0.366 0.000 1.169 83 A CA 1.247 53.025 52.037 -0.432 0.000 0.635 83 A CB -0.147 18.128 19.000 -1.208 0.000 0.810 83 A HN 0.510 nan 8.150 nan 0.000 0.446 84 K N 0.084 120.350 120.400 -0.223 0.000 2.057 84 K HA -0.095 4.225 4.320 0.000 0.000 0.206 84 K C 2.011 178.596 176.600 -0.025 0.000 1.050 84 K CA 1.623 57.904 56.287 -0.010 0.000 0.935 84 K CB -0.104 32.424 32.500 0.047 0.000 0.715 84 K HN 0.625 nan 8.250 nan 0.000 0.439 85 S N -0.545 115.120 115.700 -0.058 0.000 2.577 85 S HA 0.096 4.566 4.470 0.000 0.000 0.219 85 S C 0.133 174.613 174.600 -0.200 0.000 0.962 85 S CA -0.226 57.924 58.200 -0.083 0.000 0.921 85 S CB 0.270 63.449 63.200 -0.035 0.000 0.789 85 S HN 0.106 nan 8.310 nan 0.000 0.497 86 S N 1.726 117.255 115.700 -0.285 0.000 3.628 86 S HA -0.094 4.376 4.470 0.000 0.000 0.373 86 S C -0.223 173.883 174.600 -0.825 0.000 0.968 86 S CA 0.776 58.509 58.200 -0.777 0.000 1.215 86 S CB -1.523 61.157 63.200 -0.866 0.000 0.912 86 S HN 0.653 nan 8.310 nan 0.000 0.495 87 M N 0.790 120.227 119.600 -0.272 0.000 2.465 87 M HA 0.477 4.957 4.480 0.000 0.000 0.316 87 M C -0.201 176.190 176.300 0.153 0.000 1.121 87 M CA -0.499 54.729 55.300 -0.120 0.000 0.934 87 M CB 1.952 34.451 32.600 -0.169 0.000 1.692 87 M HN -0.017 nan 8.290 nan 0.000 0.444 88 V N 3.926 123.931 119.914 0.151 0.000 2.334 88 V HA 0.328 4.448 4.120 0.000 0.000 0.281 88 V C -1.021 175.171 176.094 0.163 0.000 1.016 88 V CA -0.578 61.867 62.300 0.241 0.000 0.832 88 V CB 0.783 32.753 31.823 0.246 0.000 0.999 88 V HN 0.611 nan 8.190 nan 0.000 0.439 89 Y N 6.017 126.395 120.300 0.130 0.000 2.316 89 Y HA 0.612 5.162 4.550 0.000 0.000 0.331 89 Y C 0.051 176.041 175.900 0.150 0.000 1.083 89 Y CA -0.387 57.750 58.100 0.061 0.000 1.206 89 Y CB 0.999 39.462 38.460 0.004 0.000 1.195 89 Y HN 0.714 nan 8.280 nan 0.000 0.497 90 Y N -1.461 118.897 120.300 0.095 0.000 2.609 90 Y HA 0.676 5.226 4.550 0.000 0.000 0.336 90 Y C -1.168 174.746 175.900 0.024 0.000 1.129 90 Y CA -1.458 56.669 58.100 0.045 0.000 1.040 90 Y CB 0.870 39.332 38.460 0.004 0.000 1.310 90 Y HN 0.370 nan 8.280 nan 0.000 0.460 91 T N 3.384 118.044 114.554 0.177 0.000 2.799 91 T HA 0.377 4.727 4.350 0.000 0.000 0.286 91 T C -0.424 174.374 174.700 0.163 0.000 0.973 91 T CA -0.884 61.266 62.100 0.083 0.000 1.035 91 T CB 0.785 69.689 68.868 0.060 0.000 0.932 91 T HN 0.515 nan 8.240 nan 0.000 0.469 92 K N 3.216 123.672 120.400 0.094 0.000 2.102 92 K HA 0.239 4.559 4.320 0.000 0.000 0.244 92 K C -1.564 175.077 176.600 0.069 0.000 1.021 92 K CA -2.048 54.306 56.287 0.112 0.000 0.913 92 K CB 0.382 32.923 32.500 0.069 0.000 1.062 92 K HN 0.195 nan 8.250 nan 0.000 0.485 93 P HA -0.203 nan 4.420 nan 0.000 0.215 93 P C 0.397 177.722 177.300 0.042 0.000 1.153 93 P CA 1.444 64.576 63.100 0.053 0.000 0.853 93 P CB 0.004 31.736 31.700 0.054 0.000 0.788 94 D N -1.637 118.784 120.400 0.034 0.000 2.392 94 D HA -0.016 4.624 4.640 0.000 0.000 0.228 94 D C 1.471 177.782 176.300 0.018 0.000 1.003 94 D CA 1.147 55.161 54.000 0.024 0.000 0.917 94 D CB -1.046 39.765 40.800 0.017 0.000 0.890 94 D HN 0.297 nan 8.370 nan 0.000 0.532 95 G N -0.299 108.513 108.800 0.020 0.000 2.213 95 G HA2 -0.291 3.669 3.960 0.000 0.000 0.236 95 G HA3 -0.291 3.669 3.960 0.000 0.000 0.236 95 G C 0.467 175.367 174.900 -0.001 0.000 0.991 95 G CA 0.395 45.502 45.100 0.013 0.000 0.629 95 G HN 0.907 nan 8.290 nan 0.000 0.517 96 S N 0.662 116.357 115.700 -0.009 0.000 2.584 96 S HA 0.702 5.172 4.470 0.000 0.000 0.270 96 S C 0.464 175.027 174.600 -0.062 0.000 1.346 96 S CA -0.047 58.133 58.200 -0.032 0.000 1.018 96 S CB 0.911 64.090 63.200 -0.036 0.000 0.899 96 S HN 0.463 nan 8.310 nan 0.000 0.542 97 M N 1.875 121.421 119.600 -0.089 0.000 2.364 97 M HA 0.694 5.174 4.480 0.000 0.000 0.334 97 M C -0.173 175.983 176.300 -0.240 0.000 1.107 97 M CA -0.676 54.540 55.300 -0.140 0.000 0.988 97 M CB 1.885 34.444 32.600 -0.068 0.000 1.673 97 M HN 0.940 nan 8.290 nan 0.000 0.441 98 A N 2.614 125.155 122.820 -0.464 0.000 2.530 98 A HA 0.948 5.268 4.320 0.000 0.000 0.288 98 A C -1.543 175.652 177.584 -0.648 0.000 1.172 98 A CA -0.657 51.028 52.037 -0.587 0.000 0.733 98 A CB 1.905 20.435 19.000 -0.782 0.000 1.320 98 A HN 0.807 nan 8.150 nan 0.000 0.419 99 E N 0.204 120.108 120.200 -0.493 0.000 2.347 99 E HA 0.466 4.816 4.350 0.000 0.000 0.285 99 E C -1.751 174.703 176.600 -0.244 0.000 0.925 99 E CA -0.441 55.676 56.400 -0.472 0.000 0.779 99 E CB 1.971 31.162 29.700 -0.849 0.000 1.233 99 E HN 0.579 nan 8.360 nan 0.000 0.414 100 E N 1.526 121.681 120.200 -0.075 0.000 2.222 100 E HA 0.268 4.618 4.350 0.000 0.000 0.267 100 E C -0.931 175.653 176.600 -0.026 0.000 0.884 100 E CA -0.856 55.539 56.400 -0.007 0.000 0.764 100 E CB 2.587 32.355 29.700 0.113 0.000 1.169 100 E HN 0.450 nan 8.360 nan 0.000 0.413 101 E N 2.276 122.433 120.200 -0.071 0.000 2.343 101 E HA 0.206 4.556 4.350 0.000 0.000 0.269 101 E C -1.333 175.240 176.600 -0.044 0.000 1.047 101 E CA -0.387 55.926 56.400 -0.145 0.000 0.874 101 E CB 0.619 30.223 29.700 -0.161 0.000 1.033 101 E HN 0.410 nan 8.360 nan 0.000 0.409 102 Y N 0.430 120.710 120.300 -0.032 0.000 2.576 102 Y HA 0.405 4.955 4.550 0.000 0.000 0.346 102 Y C -0.081 175.781 175.900 -0.065 0.000 1.018 102 Y CA -1.109 56.979 58.100 -0.019 0.000 1.050 102 Y CB 1.093 39.561 38.460 0.013 0.000 1.280 102 Y HN 0.361 nan 8.280 nan 0.000 0.474 103 D N 0.221 120.705 120.400 0.140 0.000 2.277 103 D HA 0.050 4.690 4.640 0.000 0.000 0.209 103 D C -0.733 175.385 176.300 -0.303 0.000 0.970 103 D CA 1.433 55.346 54.000 -0.144 0.000 0.874 103 D CB 0.328 41.035 40.800 -0.154 0.000 0.982 103 D HN 0.487 nan 8.370 nan 0.000 0.504 104 Y N -0.601 119.921 120.300 0.370 0.000 2.504 104 Y HA 0.454 5.004 4.550 0.000 0.000 0.344 104 Y C -0.487 175.411 175.900 -0.004 0.000 1.023 104 Y CA -0.971 57.288 58.100 0.266 0.000 1.020 104 Y CB 2.374 40.966 38.460 0.221 0.000 1.282 104 Y HN -0.391 nan 8.280 nan 0.000 0.454 105 V N 4.761 124.618 119.914 -0.097 0.000 2.656 105 V HA 0.605 4.725 4.120 0.000 0.000 0.307 105 V C -1.182 174.889 176.094 -0.039 0.000 1.051 105 V CA -0.788 61.287 62.300 -0.375 0.000 0.893 105 V CB 1.659 32.813 31.823 -1.115 0.000 0.999 105 V HN 0.688 nan 8.190 nan 0.000 0.426 106 I N 7.045 127.598 120.570 -0.029 0.000 2.390 106 I HA 0.362 4.532 4.170 0.000 0.000 0.283 106 I C -0.427 175.698 176.117 0.013 0.000 1.016 106 I CA -0.809 60.517 61.300 0.043 0.000 1.151 106 I CB 1.789 39.788 38.000 -0.000 0.000 1.293 106 I HN 0.278 nan 8.210 nan 0.000 0.458 107 V N 5.518 125.455 119.914 0.039 0.000 2.405 107 V HA 0.326 4.446 4.120 0.000 0.000 0.264 107 V C 1.061 177.192 176.094 0.062 0.000 1.048 107 V CA -0.025 62.294 62.300 0.032 0.000 0.966 107 V CB 0.810 32.653 31.823 0.033 0.000 1.015 107 V HN 0.992 nan 8.190 nan 0.000 0.477 108 G N 4.134 112.966 108.800 0.054 0.000 4.379 108 G HA2 0.249 4.209 3.960 0.000 0.000 0.290 108 G HA3 0.249 4.209 3.960 0.000 0.000 0.290 108 G C 0.624 175.570 174.900 0.076 0.000 1.065 108 G CA -0.156 44.991 45.100 0.079 0.000 0.833 108 G HN 0.844 nan 8.290 nan 0.000 0.512 109 I N -1.887 118.721 120.570 0.064 0.000 3.735 109 I HA 0.422 4.592 4.170 0.000 0.000 0.310 109 I C 1.169 177.332 176.117 0.078 0.000 1.270 109 I CA 0.211 61.545 61.300 0.057 0.000 1.207 109 I CB -0.401 37.620 38.000 0.034 0.000 1.013 109 I HN 0.220 nan 8.210 nan 0.000 0.452 110 G N 1.588 110.456 108.800 0.112 0.000 2.601 110 G HA2 -0.162 3.798 3.960 0.000 0.000 0.261 110 G HA3 -0.162 3.798 3.960 0.000 0.000 0.261 110 G C -0.015 174.984 174.900 0.164 0.000 1.289 110 G CA 0.160 45.349 45.100 0.149 0.000 0.920 110 G HN 0.901 nan 8.290 nan 0.000 0.571 111 A N -1.548 121.386 122.820 0.190 0.000 3.444 111 A HA 0.867 5.187 4.320 0.000 0.000 0.189 111 A C -0.045 177.595 177.584 0.093 0.000 1.542 111 A CA 1.104 53.268 52.037 0.212 0.000 0.867 111 A CB 1.114 20.402 19.000 0.480 0.000 1.712 111 A HN 2.210 nan 8.150 nan 0.000 0.556 112 H N -1.552 117.466 119.070 -0.086 0.000 2.894 112 H HA 0.607 5.163 4.556 0.000 0.000 0.367 112 H C -1.727 173.446 175.328 -0.258 0.000 1.144 112 H CA -0.539 55.417 56.048 -0.152 0.000 1.180 112 H CB 1.138 30.834 29.762 -0.111 0.000 1.758 112 H HN 0.392 nan 8.280 nan 0.000 0.541 113 L N 4.380 125.064 121.223 -0.899 0.000 2.287 113 L HA 0.438 4.778 4.340 0.000 0.000 0.280 113 L C 0.380 176.760 176.870 -0.817 0.000 1.055 113 L CA -0.741 53.661 54.840 -0.730 0.000 0.863 113 L CB 1.092 42.808 42.059 -0.571 0.000 1.245 113 L HN 0.826 nan 8.230 nan 0.000 0.432 114 A N 1.628 124.174 122.820 -0.456 0.000 3.004 114 A HA 0.065 4.385 4.320 0.000 0.000 0.254 114 A C 1.761 179.180 177.584 -0.276 0.000 1.857 114 A CA 0.349 52.255 52.037 -0.219 0.000 1.460 114 A CB -0.795 18.205 19.000 -0.001 0.000 0.963 114 A HN 0.836 nan 8.150 nan 0.000 0.624 115 T N -0.796 113.466 114.554 -0.487 0.000 2.803 115 T HA -0.237 4.113 4.350 0.000 0.000 0.269 115 T C 1.568 176.046 174.700 -0.370 0.000 1.052 115 T CA 1.320 62.961 62.100 -0.765 0.000 1.136 115 T CB -0.316 67.757 68.868 -1.325 0.000 0.864 115 T HN 0.759 nan 8.240 nan 0.000 0.467 116 E N 1.966 122.069 120.200 -0.162 0.000 2.267 116 E HA -0.136 4.214 4.350 0.000 0.000 0.197 116 E C 1.980 178.576 176.600 -0.006 0.000 0.998 116 E CA 0.891 57.277 56.400 -0.024 0.000 0.830 116 E CB -0.696 29.017 29.700 0.022 0.000 0.751 116 E HN 0.566 nan 8.360 nan 0.000 0.491 117 L N 1.276 122.480 121.223 -0.031 0.000 2.610 117 L HA 0.085 4.425 4.340 0.000 0.000 0.232 117 L C 0.335 177.229 176.870 0.040 0.000 1.149 117 L CA -0.025 54.818 54.840 0.004 0.000 0.872 117 L CB 0.383 42.448 42.059 0.010 0.000 0.992 117 L HN -0.092 nan 8.230 nan 0.000 0.447 118 V N 0.647 120.588 119.914 0.044 0.000 2.304 118 V HA 0.149 4.269 4.120 0.000 0.000 0.278 118 V C 0.346 176.548 176.094 0.179 0.000 1.018 118 V CA -0.962 61.408 62.300 0.116 0.000 0.814 118 V CB 1.222 33.126 31.823 0.134 0.000 1.021 118 V HN 0.138 nan 8.190 nan 0.000 0.440 119 K N 3.227 123.712 120.400 0.142 0.000 2.484 119 K HA 0.308 4.628 4.320 0.000 0.000 0.280 119 K C 1.261 177.980 176.600 0.197 0.000 1.013 119 K CA 1.264 57.637 56.287 0.144 0.000 1.029 119 K CB 0.255 32.816 32.500 0.103 0.000 0.902 119 K HN 1.074 nan 8.250 nan 0.000 0.481 120 G N 4.498 113.416 108.800 0.197 0.000 2.179 120 G HA2 -0.246 3.714 3.960 0.000 0.000 0.260 120 G HA3 -0.246 3.714 3.960 0.000 0.000 0.260 120 G C 0.634 175.663 174.900 0.215 0.000 0.977 120 G CA 0.342 45.576 45.100 0.223 0.000 0.641 120 G HN 0.938 nan 8.290 nan 0.000 0.533 121 W N 1.056 122.398 121.300 0.071 0.000 2.333 121 W HA -0.131 4.529 4.660 0.000 0.000 0.316 121 W C 1.616 178.148 176.519 0.022 0.000 1.215 121 W CA 2.180 59.559 57.345 0.056 0.000 1.278 121 W CB -0.241 29.243 29.460 0.040 0.000 1.154 121 W HN 0.282 nan 8.180 nan 0.000 0.486 122 D N 0.405 120.773 120.400 -0.052 0.000 2.123 122 D HA -0.200 4.440 4.640 0.000 0.000 0.196 122 D C 2.104 178.201 176.300 -0.338 0.000 0.992 122 D CA 1.895 55.785 54.000 -0.184 0.000 0.833 122 D CB -0.335 40.454 40.800 -0.017 0.000 0.954 122 D HN 0.301 nan 8.370 nan 0.000 0.455 123 K N -0.466 119.709 120.400 -0.375 0.000 2.025 123 K HA -0.115 4.205 4.320 0.000 0.000 0.207 123 K C 1.255 177.364 176.600 -0.819 0.000 1.049 123 K CA 1.042 56.913 56.287 -0.693 0.000 0.933 123 K CB -0.064 31.831 32.500 -1.008 0.000 0.714 123 K HN 0.321 nan 8.250 nan 0.000 0.438 124 Y N -0.340 119.816 120.300 -0.240 0.000 2.641 124 Y HA 0.310 4.860 4.550 0.000 0.000 0.248 124 Y C 0.803 176.462 175.900 -0.402 0.000 1.170 124 Y CA -0.852 57.084 58.100 -0.273 0.000 1.201 124 Y CB 0.574 38.958 38.460 -0.127 0.000 1.232 124 Y HN -0.088 nan 8.280 nan 0.000 0.537 125 G N -0.097 108.388 108.800 -0.524 0.000 2.420 125 G HA2 0.401 4.361 3.960 0.000 0.000 0.284 125 G HA3 0.401 4.361 3.960 0.000 0.000 0.284 125 G C -1.543 172.895 174.900 -0.771 0.000 1.177 125 G CA -0.194 44.453 45.100 -0.756 0.000 0.841 125 G HN 0.233 nan 8.290 nan 0.000 0.527 126 Y N 0.807 121.047 120.300 -0.099 0.000 2.338 126 Y HA 0.458 5.008 4.550 0.000 0.000 0.328 126 Y C 0.613 176.605 175.900 0.153 0.000 0.965 126 Y CA -0.577 57.634 58.100 0.185 0.000 1.208 126 Y CB 2.166 40.713 38.460 0.146 0.000 1.132 126 Y HN 0.538 nan 8.280 nan 0.000 0.469 127 S N 1.838 117.566 115.700 0.046 0.000 2.578 127 S HA 0.305 4.775 4.470 0.000 0.000 0.283 127 S C 0.520 175.167 174.600 0.077 0.000 1.195 127 S CA -0.510 57.743 58.200 0.088 0.000 1.050 127 S CB 1.534 64.671 63.200 -0.104 0.000 1.012 127 S HN 0.620 nan 8.310 nan 0.000 0.511 128 V N 3.862 123.826 119.914 0.083 0.000 3.235 128 V HA 0.100 4.220 4.120 0.000 0.000 0.259 128 V C 1.274 177.398 176.094 0.050 0.000 1.133 128 V CA 1.060 63.405 62.300 0.075 0.000 1.128 128 V CB -0.020 31.842 31.823 0.066 0.000 0.757 128 V HN 1.015 nan 8.190 nan 0.000 0.469 129 C N 1.018 120.326 119.300 0.013 0.000 2.855 129 C HA 0.331 4.791 4.460 0.000 0.000 0.279 129 C C 0.429 175.415 174.990 -0.008 0.000 1.270 129 C CA -0.658 58.361 59.018 0.003 0.000 1.702 129 C CB -0.982 26.747 27.740 -0.019 0.000 1.949 129 C HN 0.511 nan 8.230 nan 0.000 0.618 130 E N 2.278 122.476 120.200 -0.003 0.000 2.146 130 E HA 0.196 4.546 4.350 0.000 0.000 0.282 130 E C -1.585 175.103 176.600 0.146 0.000 0.989 130 E CA -1.848 54.586 56.400 0.057 0.000 0.799 130 E CB 0.750 30.452 29.700 0.003 0.000 1.088 130 E HN 0.168 nan 8.360 nan 0.000 0.397 131 P HA -0.246 nan 4.420 nan 0.000 0.216 131 P C 0.345 177.672 177.300 0.046 0.000 0.860 131 P CA 1.536 64.651 63.100 0.025 0.000 1.042 131 P CB 0.288 31.956 31.700 -0.055 0.000 0.716 132 E N -2.040 118.179 120.200 0.033 0.000 2.349 132 E HA 0.145 4.495 4.350 0.000 0.000 0.201 132 E C 0.942 177.577 176.600 0.058 0.000 1.087 132 E CA -0.248 56.161 56.400 0.015 0.000 1.128 132 E CB -0.737 28.934 29.700 -0.049 0.000 1.188 132 E HN 0.317 nan 8.360 nan 0.000 0.445 133 F N 0.639 120.594 119.950 0.008 0.000 2.622 133 F HA 0.235 4.762 4.527 0.000 0.000 0.288 133 F C 1.959 177.797 175.800 0.062 0.000 1.120 133 F CA 0.234 58.256 58.000 0.036 0.000 1.423 133 F CB 0.365 39.406 39.000 0.068 0.000 1.127 133 F HN 0.087 nan 8.300 nan 0.000 0.588 134 A N -1.115 121.867 122.820 0.271 0.000 2.235 134 A HA 0.044 4.364 4.320 0.000 0.000 0.208 134 A C 1.885 179.522 177.584 0.089 0.000 1.172 134 A CA 1.565 53.704 52.037 0.171 0.000 0.786 134 A CB -0.954 18.114 19.000 0.113 0.000 0.804 134 A HN 0.313 nan 8.150 nan 0.000 0.479 135 T N -0.802 113.793 114.554 0.067 0.000 2.983 135 T HA -0.003 4.347 4.350 0.000 0.000 0.250 135 T C 1.946 176.652 174.700 0.010 0.000 1.037 135 T CA 1.145 63.255 62.100 0.017 0.000 1.142 135 T CB -0.033 68.831 68.868 -0.005 0.000 0.876 135 T HN 0.593 nan 8.240 nan 0.000 0.455 136 K N 0.698 121.104 120.400 0.010 0.000 2.103 136 K HA -0.104 4.216 4.320 0.000 0.000 0.207 136 K C 2.154 178.813 176.600 0.099 0.000 1.048 136 K CA 1.107 57.405 56.287 0.018 0.000 0.930 136 K CB -0.239 32.199 32.500 -0.104 0.000 0.716 136 K HN 0.140 nan 8.250 nan 0.000 0.444 137 L N 1.514 122.801 121.223 0.107 0.000 2.005 137 L HA -0.112 4.228 4.340 0.000 0.000 0.207 137 L C 2.602 179.403 176.870 -0.116 0.000 1.072 137 L CA 1.558 56.369 54.840 -0.049 0.000 0.744 137 L CB -0.563 41.497 42.059 0.002 0.000 0.895 137 L HN 0.156 nan 8.230 nan 0.000 0.433 138 R N -0.297 120.159 120.500 -0.073 0.000 2.113 138 R HA -0.246 4.094 4.340 0.000 0.000 0.244 138 R C 2.114 178.364 176.300 -0.083 0.000 1.142 138 R CA 2.308 58.346 56.100 -0.103 0.000 0.953 138 R CB -0.269 29.994 30.300 -0.062 0.000 0.860 138 R HN 0.523 nan 8.270 nan 0.000 0.438 139 E N -0.123 120.054 120.200 -0.038 0.000 2.077 139 E HA -0.222 4.128 4.350 0.000 0.000 0.193 139 E C 1.970 178.572 176.600 0.003 0.000 0.989 139 E CA 1.195 57.589 56.400 -0.009 0.000 0.800 139 E CB -0.050 29.651 29.700 0.003 0.000 0.746 139 E HN 0.094 nan 8.360 nan 0.000 0.452 140 K N 1.366 121.752 120.400 -0.024 0.000 2.057 140 K HA -0.113 4.207 4.320 0.000 0.000 0.207 140 K C 1.858 178.448 176.600 -0.015 0.000 1.049 140 K CA 1.096 57.365 56.287 -0.030 0.000 0.931 140 K CB -0.350 32.044 32.500 -0.178 0.000 0.714 140 K HN 0.054 nan 8.250 nan 0.000 0.440 141 L N 1.055 122.221 121.223 -0.095 0.000 2.141 141 L HA -0.149 4.191 4.340 0.000 0.000 0.209 141 L C 2.348 179.303 176.870 0.141 0.000 1.094 141 L CA 1.814 56.628 54.840 -0.043 0.000 0.763 141 L CB -0.517 41.369 42.059 -0.289 0.000 0.908 141 L HN 0.407 nan 8.230 nan 0.000 0.437 142 E N -0.620 119.635 120.200 0.092 0.000 2.112 142 E HA -0.163 4.187 4.350 0.000 0.000 0.190 142 E C 2.027 178.744 176.600 0.194 0.000 0.979 142 E CA 1.235 57.747 56.400 0.187 0.000 0.814 142 E CB -0.305 29.460 29.700 0.109 0.000 0.762 142 E HN 0.435 nan 8.360 nan 0.000 0.460 143 S N 0.112 115.911 115.700 0.166 0.000 2.562 143 S HA -0.021 4.449 4.470 0.000 0.000 0.221 143 S C 0.443 175.173 174.600 0.216 0.000 0.975 143 S CA -0.571 57.721 58.200 0.152 0.000 0.918 143 S CB -0.534 62.735 63.200 0.115 0.000 0.772 143 S HN 0.257 nan 8.310 nan 0.000 0.531 144 F N 3.383 123.401 119.950 0.114 0.000 2.571 144 F HA 0.248 4.775 4.527 0.000 0.000 0.384 144 F C 1.412 177.275 175.800 0.105 0.000 1.058 144 F CA -0.622 57.449 58.000 0.117 0.000 1.200 144 F CB 0.550 39.660 39.000 0.184 0.000 1.077 144 F HN 0.087 nan 8.300 nan 0.000 0.558 145 Q N 3.742 123.340 119.800 -0.338 0.000 2.269 145 Q HA 0.267 4.607 4.340 0.000 0.000 0.201 145 Q C 0.873 176.592 176.000 -0.469 0.000 0.946 145 Q CA 0.855 56.480 55.803 -0.296 0.000 0.877 145 Q CB 0.145 28.761 28.738 -0.203 0.000 0.963 145 Q HN 0.891 nan 8.270 nan 0.000 0.472 146 G N -2.089 106.102 108.800 -1.016 0.000 2.350 146 G HA2 0.411 4.371 3.960 0.000 0.000 0.304 146 G HA3 0.411 4.371 3.960 0.000 0.000 0.304 146 G C -0.503 173.848 174.900 -0.915 0.000 1.421 146 G CA 0.027 44.622 45.100 -0.842 0.000 0.934 146 G HN 0.413 nan 8.290 nan 0.000 0.632 147 G N -0.550 108.005 108.800 -0.408 0.000 2.270 147 G HA2 0.352 4.312 3.960 0.000 0.000 0.268 147 G HA3 0.352 4.312 3.960 0.000 0.000 0.268 147 G C -0.923 174.067 174.900 0.151 0.000 1.312 147 G CA -0.128 44.954 45.100 -0.030 0.000 1.050 147 G HN 1.267 nan 8.290 nan 0.000 0.474 148 N N -0.369 118.482 118.700 0.253 0.000 2.430 148 N HA 0.692 5.432 4.740 0.000 0.000 0.292 148 N C -0.604 174.960 175.510 0.090 0.000 1.051 148 N CA -0.484 52.666 53.050 0.168 0.000 0.917 148 N CB 2.144 40.717 38.487 0.143 0.000 1.164 148 N HN 0.503 nan 8.380 nan 0.000 0.484 149 I N 1.332 121.902 120.570 -0.001 0.000 2.498 149 I HA 0.551 4.721 4.170 0.000 0.000 0.290 149 I C -0.667 175.444 176.117 -0.011 0.000 1.032 149 I CA -0.887 60.370 61.300 -0.071 0.000 1.073 149 I CB 1.880 39.776 38.000 -0.173 0.000 1.251 149 I HN 0.501 nan 8.210 nan 0.000 0.426 150 A N 7.602 130.447 122.820 0.041 0.000 2.318 150 A HA 0.814 5.134 4.320 0.000 0.000 0.317 150 A C -0.993 176.689 177.584 0.163 0.000 1.159 150 A CA -0.496 51.615 52.037 0.124 0.000 0.799 150 A CB 1.242 20.345 19.000 0.172 0.000 1.194 150 A HN 0.747 nan 8.150 nan 0.000 0.479 151 I N 2.363 122.959 120.570 0.043 0.000 2.533 151 I HA 0.772 4.942 4.170 0.000 0.000 0.290 151 I C 0.034 175.833 176.117 -0.529 0.000 1.056 151 I CA 0.090 61.323 61.300 -0.112 0.000 1.057 151 I CB 1.943 39.899 38.000 -0.073 0.000 1.240 151 I HN 0.939 nan 8.210 nan 0.000 0.423 152 G N 4.158 112.487 108.800 -0.785 0.000 2.340 152 G HA2 0.437 4.397 3.960 0.000 0.000 0.299 152 G HA3 0.437 4.397 3.960 0.000 0.000 0.299 152 G C -1.731 172.829 174.900 -0.567 0.000 1.291 152 G CA -0.081 44.363 45.100 -1.093 0.000 0.841 152 G HN 0.751 nan 8.290 nan 0.000 0.500 153 S N -1.207 114.319 115.700 -0.290 0.000 2.600 153 S HA 0.852 5.322 4.470 0.000 0.000 0.300 153 S C 0.422 175.162 174.600 0.233 0.000 1.087 153 S CA 0.037 58.258 58.200 0.035 0.000 0.965 153 S CB 1.685 64.912 63.200 0.045 0.000 1.089 153 S HN 1.794 nan 8.310 nan 0.000 0.496 154 G N 0.724 109.670 108.800 0.244 0.000 2.537 154 G HA2 0.593 4.553 3.960 0.000 0.000 0.273 154 G HA3 0.593 4.553 3.960 0.000 0.000 0.273 154 G C -2.965 172.065 174.900 0.217 0.000 1.189 154 G CA -1.841 43.417 45.100 0.263 0.000 0.881 154 G HN 0.568 nan 8.290 nan 0.000 0.535 155 P HA 0.134 nan 4.420 nan 0.000 0.270 155 P C -0.811 176.555 177.300 0.111 0.000 1.223 155 P CA -0.387 62.739 63.100 0.044 0.000 0.785 155 P CB 0.517 32.110 31.700 -0.179 0.000 0.923 156 F N 2.599 122.490 119.950 -0.098 0.000 2.361 156 F HA 0.318 4.845 4.527 -0.000 0.000 0.364 156 F C -0.620 175.146 175.800 -0.056 0.000 1.120 156 F CA -1.853 56.152 58.000 0.007 0.000 1.102 156 F CB -0.257 38.713 39.000 -0.050 0.000 1.183 156 F HN 0.212 nan 8.300 nan 0.000 0.476 157 Y N 5.053 125.477 120.300 0.207 0.000 2.724 157 Y HA 0.132 4.682 4.550 0.000 0.000 0.354 157 Y C 0.967 176.723 175.900 -0.239 0.000 1.270 157 Y CA -0.050 58.051 58.100 0.002 0.000 1.902 157 Y CB -0.475 38.061 38.460 0.127 0.000 1.981 157 Y HN 0.555 nan 8.280 nan 0.000 0.428 158 Q N 1.165 120.452 119.800 -0.855 0.000 2.364 158 Q HA 0.285 4.625 4.340 0.000 0.000 0.267 158 Q C 0.561 176.259 176.000 -0.503 0.000 0.999 158 Q CA -0.160 54.970 55.803 -1.122 0.000 0.886 158 Q CB 0.740 28.628 28.738 -1.418 0.000 1.243 158 Q HN 0.720 nan 8.270 nan 0.000 0.415 159 G N 1.744 110.361 108.800 -0.304 0.000 2.451 159 G HA2 0.297 4.257 3.960 0.000 0.000 0.303 159 G HA3 0.297 4.257 3.960 0.000 0.000 0.303 159 G C -0.699 173.929 174.900 -0.452 0.000 1.166 159 G CA -0.255 44.756 45.100 -0.148 0.000 0.884 159 G HN 0.940 nan 8.290 nan 0.000 0.514 160 H N -0.787 118.295 119.070 0.020 0.000 3.622 160 H HA 0.221 4.777 4.556 0.000 0.000 0.259 160 H C -0.203 175.135 175.328 0.017 0.000 1.145 160 H CA -0.228 55.823 56.048 0.005 0.000 1.178 160 H CB 0.825 30.580 29.762 -0.012 0.000 1.542 160 H HN 0.478 nan 8.280 nan 0.000 0.586 161 N N 1.282 120.052 118.700 0.117 0.000 2.324 161 N HA 0.215 4.955 4.740 0.000 0.000 0.285 161 N C -2.868 172.679 175.510 0.062 0.000 1.076 161 N CA -1.569 51.529 53.050 0.079 0.000 0.864 161 N CB 2.923 41.452 38.487 0.070 0.000 1.632 161 N HN -0.113 nan 8.380 nan 0.000 0.478 162 P HA 0.174 nan 4.420 nan 0.000 0.275 162 P C -0.988 176.337 177.300 0.042 0.000 1.266 162 P CA -0.261 62.863 63.100 0.040 0.000 0.793 162 P CB 0.985 32.701 31.700 0.026 0.000 1.074 163 K N 0.564 120.984 120.400 0.033 0.000 2.098 163 K HA 0.442 4.762 4.320 0.000 0.000 0.261 163 K C -2.127 174.482 176.600 0.014 0.000 0.987 163 K CA -1.709 54.596 56.287 0.031 0.000 0.916 163 K CB -0.478 32.040 32.500 0.031 0.000 1.039 163 K HN 0.332 nan 8.250 nan 0.000 0.455 164 P HA 0.035 nan 4.420 nan 0.000 0.271 164 P C -0.985 176.302 177.300 -0.022 0.000 1.218 164 P CA -0.164 62.932 63.100 -0.006 0.000 0.780 164 P CB 0.467 32.164 31.700 -0.004 0.000 0.901 165 K N 1.759 122.134 120.400 -0.041 0.000 2.333 165 K HA 0.294 4.614 4.320 0.000 0.000 0.241 165 K C -0.135 176.416 176.600 -0.082 0.000 1.193 165 K CA -0.290 55.964 56.287 -0.056 0.000 1.142 165 K CB -0.282 32.184 32.500 -0.056 0.000 1.731 165 K HN 0.284 nan 8.250 nan 0.000 0.344 166 V N -1.166 118.691 119.914 -0.095 0.000 3.130 166 V HA 0.606 4.726 4.120 0.000 0.000 0.310 166 V C -2.719 173.214 176.094 -0.268 0.000 1.158 166 V CA -2.696 59.501 62.300 -0.172 0.000 1.029 166 V CB 1.344 33.123 31.823 -0.074 0.000 1.057 166 V HN 0.211 nan 8.190 nan 0.000 0.436 167 P HA 0.207 nan 4.420 nan 0.000 0.270 167 P C -0.270 176.867 177.300 -0.271 0.000 1.227 167 P CA -0.119 62.661 63.100 -0.533 0.000 0.788 167 P CB 0.224 31.355 31.700 -0.949 0.000 0.926 168 E N 0.789 120.921 120.200 -0.113 0.000 2.413 168 E HA -0.048 4.302 4.350 0.000 0.000 0.263 168 E C 0.187 176.869 176.600 0.138 0.000 1.015 168 E CA 0.397 56.805 56.400 0.013 0.000 0.916 168 E CB -0.326 29.381 29.700 0.011 0.000 0.947 168 E HN 0.399 nan 8.360 nan 0.000 0.440 169 N N 0.898 119.688 118.700 0.150 0.000 2.828 169 N HA -0.245 4.495 4.740 0.000 0.000 0.248 169 N C 0.187 175.866 175.510 0.282 0.000 1.044 169 N CA 0.532 53.689 53.050 0.178 0.000 0.851 169 N CB -1.295 37.275 38.487 0.137 0.000 1.136 169 N HN 0.452 nan 8.380 nan 0.000 0.572 170 F N 0.186 120.161 119.950 0.041 0.000 2.615 170 F HA 0.126 4.652 4.527 -0.000 0.000 0.297 170 F C 0.595 176.449 175.800 0.089 0.000 1.124 170 F CA 0.163 58.208 58.000 0.074 0.000 1.451 170 F CB 0.648 39.703 39.000 0.092 0.000 1.103 170 F HN -0.118 nan 8.300 nan 0.000 0.569 171 V N 2.194 122.237 119.914 0.215 0.000 2.407 171 V HA 0.286 4.406 4.120 0.000 0.000 0.291 171 V C -2.083 174.066 176.094 0.091 0.000 1.018 171 V CA -1.664 60.712 62.300 0.127 0.000 0.842 171 V CB 1.186 33.070 31.823 0.101 0.000 0.996 171 V HN -0.120 nan 8.190 nan 0.000 0.426 172 P HA 0.406 nan 4.420 nan 0.000 0.279 172 P C -1.008 176.339 177.300 0.078 0.000 1.252 172 P CA -0.700 62.435 63.100 0.058 0.000 0.811 172 P CB 0.979 32.696 31.700 0.028 0.000 1.035 173 N N 0.046 118.796 118.700 0.084 0.000 2.426 173 N HA 0.515 5.255 4.740 0.000 0.000 0.275 173 N C -0.589 174.979 175.510 0.098 0.000 1.019 173 N CA -0.148 52.971 53.050 0.115 0.000 0.941 173 N CB 1.309 39.862 38.487 0.110 0.000 1.123 173 N HN 0.470 nan 8.380 nan 0.000 0.486 174 A N 1.185 124.090 122.820 0.141 0.000 2.435 174 A HA 0.436 4.756 4.320 0.000 0.000 0.304 174 A C 0.090 177.790 177.584 0.193 0.000 1.064 174 A CA -0.669 51.462 52.037 0.155 0.000 0.727 174 A CB 1.231 20.326 19.000 0.158 0.000 1.284 174 A HN 0.533 nan 8.150 nan 0.000 0.415 175 D N 0.371 120.849 120.400 0.130 0.000 2.333 175 D HA 0.088 4.728 4.640 0.000 0.000 0.208 175 D C 0.244 176.639 176.300 0.158 0.000 0.984 175 D CA 1.109 55.178 54.000 0.115 0.000 0.873 175 D CB 0.673 41.526 40.800 0.089 0.000 0.935 175 D HN 0.323 nan 8.370 nan 0.000 0.521 176 S N -0.932 114.842 115.700 0.123 0.000 2.521 176 S HA 0.545 5.015 4.470 0.000 0.000 0.295 176 S C 0.438 174.926 174.600 -0.187 0.000 1.098 176 S CA -0.522 57.693 58.200 0.024 0.000 0.999 176 S CB 1.926 65.130 63.200 0.007 0.000 1.034 176 S HN 0.033 nan 8.310 nan 0.000 0.483 177 A N 2.380 124.880 122.820 -0.533 0.000 1.935 177 A HA 0.243 4.564 4.320 0.000 0.000 0.214 177 A C 0.956 178.090 177.584 -0.749 0.000 1.178 177 A CA 0.433 51.804 52.037 -1.111 0.000 0.640 177 A CB -0.238 17.518 19.000 -2.075 0.000 0.825 177 A HN 0.744 nan 8.150 nan 0.000 0.447 178 C N -0.401 118.586 119.300 -0.523 0.000 2.801 178 C HA 0.548 5.008 4.460 0.000 0.000 0.296 178 C C 0.843 175.740 174.990 -0.155 0.000 1.054 178 C CA -0.533 58.307 59.018 -0.297 0.000 1.442 178 C CB -0.189 27.416 27.740 -0.224 0.000 1.860 178 C HN 0.724 nan 8.230 nan 0.000 0.459 179 E N 1.913 122.030 120.200 -0.138 0.000 2.290 179 E HA 0.125 4.475 4.350 0.000 0.000 0.197 179 E C 2.048 178.614 176.600 -0.057 0.000 0.948 179 E CA 0.986 57.334 56.400 -0.086 0.000 0.895 179 E CB 0.083 29.712 29.700 -0.118 0.000 0.865 179 E HN 0.886 nan 8.360 nan 0.000 0.486 180 G N 2.016 110.771 108.800 -0.074 0.000 2.547 180 G HA2 -0.242 3.718 3.960 0.000 0.000 0.221 180 G HA3 -0.242 3.718 3.960 0.000 0.000 0.221 180 G C -0.841 174.100 174.900 0.069 0.000 1.140 180 G CA 0.932 46.024 45.100 -0.012 0.000 0.760 180 G HN 0.327 nan 8.290 nan 0.000 0.583 181 P HA -0.008 nan 4.420 nan 0.000 0.220 181 P C 2.029 179.377 177.300 0.080 0.000 1.148 181 P CA 0.457 63.586 63.100 0.050 0.000 0.803 181 P CB -0.025 31.691 31.700 0.027 0.000 0.782 182 V N -1.060 118.919 119.914 0.107 0.000 2.358 182 V HA -0.222 3.898 4.120 0.000 0.000 0.246 182 V C 2.137 178.394 176.094 0.271 0.000 1.047 182 V CA 1.558 63.946 62.300 0.148 0.000 1.035 182 V CB -1.204 30.712 31.823 0.155 0.000 0.658 182 V HN 0.028 nan 8.190 nan 0.000 0.452 183 F N 1.357 121.405 119.950 0.163 0.000 2.102 183 F HA -0.147 4.380 4.527 0.000 0.000 0.298 183 F C 2.377 178.261 175.800 0.139 0.000 1.105 183 F CA 1.965 60.095 58.000 0.217 0.000 1.239 183 F CB -0.415 38.635 39.000 0.082 0.000 0.991 183 F HN 0.232 nan 8.300 nan 0.000 0.474 184 E N -0.108 120.122 120.200 0.049 0.000 2.038 184 E HA -0.280 4.070 4.350 0.000 0.000 0.195 184 E C 2.297 178.863 176.600 -0.057 0.000 1.000 184 E CA 1.983 58.338 56.400 -0.075 0.000 0.803 184 E CB -0.357 29.340 29.700 -0.005 0.000 0.750 184 E HN 0.452 nan 8.360 nan 0.000 0.448 185 M N 0.888 120.489 119.600 0.002 0.000 2.149 185 M HA -0.171 4.309 4.480 0.000 0.000 0.261 185 M C 2.673 178.979 176.300 0.010 0.000 1.064 185 M CA 1.592 56.895 55.300 0.004 0.000 1.102 185 M CB -0.499 32.110 32.600 0.014 0.000 1.369 185 M HN 0.120 nan 8.290 nan 0.000 0.408 186 S N 1.125 116.839 115.700 0.023 0.000 2.356 186 S HA -0.125 4.345 4.470 0.000 0.000 0.223 186 S C 1.852 176.464 174.600 0.020 0.000 1.032 186 S CA 1.125 59.335 58.200 0.017 0.000 1.005 186 S CB -0.957 62.277 63.200 0.057 0.000 0.867 186 S HN 0.490 nan 8.310 nan 0.000 0.449 187 L N 0.259 121.449 121.223 -0.054 0.000 2.093 187 L HA -0.018 4.322 4.340 0.000 0.000 0.208 187 L C 2.938 179.827 176.870 0.032 0.000 1.085 187 L CA 1.450 56.253 54.840 -0.061 0.000 0.755 187 L CB -0.604 41.307 42.059 -0.247 0.000 0.904 187 L HN 0.365 nan 8.230 nan 0.000 0.435 188 M N -0.562 119.046 119.600 0.013 0.000 2.132 188 M HA -0.209 4.271 4.480 0.000 0.000 0.263 188 M C 2.268 178.622 176.300 0.090 0.000 1.065 188 M CA 1.665 56.991 55.300 0.044 0.000 1.122 188 M CB -0.273 32.337 32.600 0.017 0.000 1.365 188 M HN 0.233 nan 8.290 nan 0.000 0.411 189 L N -1.168 120.120 121.223 0.109 0.000 2.141 189 L HA -0.236 4.104 4.340 0.000 0.000 0.209 189 L C 2.680 179.762 176.870 0.352 0.000 1.094 189 L CA 1.098 56.060 54.840 0.203 0.000 0.763 189 L CB -0.989 41.198 42.059 0.213 0.000 0.908 189 L HN 0.471 nan 8.230 nan 0.000 0.437 190 H N 0.096 119.266 119.070 0.166 0.000 2.357 190 H HA -0.118 4.438 4.556 0.000 0.000 0.301 190 H C 2.007 177.418 175.328 0.137 0.000 1.082 190 H CA 1.541 57.684 56.048 0.158 0.000 1.342 190 H CB 0.264 30.071 29.762 0.076 0.000 1.389 190 H HN 0.308 nan 8.280 nan 0.000 0.511 191 G N -0.051 108.835 108.800 0.143 0.000 2.433 191 G HA2 -0.348 3.612 3.960 0.000 0.000 0.216 191 G HA3 -0.348 3.612 3.960 0.000 0.000 0.216 191 G C 1.683 176.578 174.900 -0.008 0.000 1.186 191 G CA 0.861 45.992 45.100 0.052 0.000 0.779 191 G HN 0.536 nan 8.290 nan 0.000 0.543 192 Y N 0.851 121.071 120.300 -0.132 0.000 2.114 192 Y HA -0.170 4.380 4.550 0.000 0.000 0.282 192 Y C 2.299 177.987 175.900 -0.353 0.000 1.165 192 Y CA 1.875 59.803 58.100 -0.287 0.000 1.148 192 Y CB -0.342 37.850 38.460 -0.447 0.000 0.972 192 Y HN 0.165 nan 8.280 nan 0.000 0.504 193 F N 0.178 120.094 119.950 -0.056 0.000 2.456 193 F HA 0.026 4.553 4.527 0.000 0.000 0.298 193 F C 2.412 178.080 175.800 -0.220 0.000 1.104 193 F CA 1.169 59.075 58.000 -0.156 0.000 1.435 193 F CB -0.446 38.541 39.000 -0.022 0.000 1.078 193 F HN -0.035 nan 8.300 nan 0.000 0.546 194 K N 0.885 121.217 120.400 -0.113 0.000 2.062 194 K HA -0.136 4.184 4.320 0.000 0.000 0.205 194 K C 1.864 178.387 176.600 -0.130 0.000 1.051 194 K CA 1.130 57.322 56.287 -0.158 0.000 0.941 194 K CB -0.014 32.360 32.500 -0.209 0.000 0.719 194 K HN 0.159 nan 8.250 nan 0.000 0.440 195 K N 0.396 120.696 120.400 -0.166 0.000 2.283 195 K HA -0.078 4.242 4.320 0.000 0.000 0.202 195 K C 1.388 177.869 176.600 -0.198 0.000 1.048 195 K CA 1.045 57.230 56.287 -0.170 0.000 0.948 195 K CB 0.168 32.557 32.500 -0.185 0.000 0.742 195 K HN 0.062 nan 8.250 nan 0.000 0.458 196 K N -0.262 119.987 120.400 -0.252 0.000 2.387 196 K HA 0.077 4.397 4.320 0.000 0.000 0.198 196 K C 0.445 176.984 176.600 -0.102 0.000 1.022 196 K CA 0.329 56.489 56.287 -0.212 0.000 1.128 196 K CB 0.856 33.169 32.500 -0.312 0.000 0.853 196 K HN 0.236 nan 8.250 nan 0.000 0.523 197 G N 2.057 110.806 108.800 -0.084 0.000 2.341 197 G HA2 -0.288 3.672 3.960 0.000 0.000 0.292 197 G HA3 -0.288 3.672 3.960 0.000 0.000 0.292 197 G C 0.469 175.349 174.900 -0.033 0.000 1.021 197 G CA 0.455 45.523 45.100 -0.053 0.000 0.905 197 G HN 0.331 nan 8.290 nan 0.000 0.508 198 M N -0.624 118.972 119.600 -0.007 0.000 2.356 198 M HA 0.325 4.805 4.480 0.000 0.000 0.262 198 M C 2.294 178.568 176.300 -0.044 0.000 1.097 198 M CA -0.133 55.168 55.300 0.002 0.000 0.991 198 M CB 0.143 32.803 32.600 0.101 0.000 1.450 198 M HN 0.283 nan 8.290 nan 0.000 0.495 199 L N 0.338 121.538 121.223 -0.038 0.000 2.197 199 L HA -0.279 4.061 4.340 0.000 0.000 0.215 199 L C 1.296 178.141 176.870 -0.041 0.000 1.095 199 L CA 1.137 55.945 54.840 -0.053 0.000 0.764 199 L CB -0.640 41.388 42.059 -0.051 0.000 0.897 199 L HN 0.337 nan 8.230 nan 0.000 0.436 200 D N -0.702 119.679 120.400 -0.033 0.000 2.333 200 D HA -0.057 4.583 4.640 0.000 0.000 0.208 200 D C 2.036 178.308 176.300 -0.045 0.000 0.984 200 D CA 0.724 54.730 54.000 0.011 0.000 0.873 200 D CB 0.183 40.994 40.800 0.019 0.000 0.935 200 D HN 0.282 nan 8.370 nan 0.000 0.521 201 K N -0.114 120.185 120.400 -0.168 0.000 2.323 201 K HA 0.137 4.457 4.320 0.000 0.000 0.197 201 K C 0.179 176.447 176.600 -0.554 0.000 1.043 201 K CA 0.259 56.387 56.287 -0.265 0.000 0.997 201 K CB 1.447 33.829 32.500 -0.196 0.000 0.807 201 K HN -0.058 nan 8.250 nan 0.000 0.497 202 V N 2.851 122.403 119.914 -0.603 0.000 2.495 202 V HA 0.180 4.300 4.120 0.000 0.000 0.298 202 V C -0.763 174.930 176.094 -0.668 0.000 1.031 202 V CA -0.873 61.035 62.300 -0.654 0.000 0.871 202 V CB 1.527 32.915 31.823 -0.724 0.000 0.988 202 V HN 0.223 nan 8.190 nan 0.000 0.432 203 H N 3.617 122.642 119.070 -0.075 0.000 2.762 203 H HA 0.441 4.997 4.556 0.000 0.000 0.310 203 H C -0.713 174.578 175.328 -0.062 0.000 1.004 203 H CA -0.562 55.454 56.048 -0.054 0.000 1.267 203 H CB 1.662 31.402 29.762 -0.036 0.000 1.437 203 H HN 0.347 nan 8.280 nan 0.000 0.498 204 V N 3.979 123.900 119.914 0.011 0.000 2.461 204 V HA 0.176 4.296 4.120 0.000 0.000 0.275 204 V C 0.607 176.650 176.094 -0.085 0.000 1.047 204 V CA -0.084 62.189 62.300 -0.045 0.000 0.955 204 V CB 1.305 33.096 31.823 -0.054 0.000 0.988 204 V HN 0.739 nan 8.190 nan 0.000 0.471 205 T N 4.754 119.257 114.554 -0.084 0.000 2.792 205 T HA 0.509 4.859 4.350 0.000 0.000 0.280 205 T C -0.341 174.278 174.700 -0.135 0.000 0.990 205 T CA -0.333 61.697 62.100 -0.116 0.000 0.960 205 T CB 1.646 70.468 68.868 -0.076 0.000 0.939 205 T HN 0.323 nan 8.240 nan 0.000 0.439 206 V N 5.211 124.977 119.914 -0.246 0.000 2.427 206 V HA 0.656 4.776 4.120 0.000 0.000 0.286 206 V C -0.497 175.460 176.094 -0.228 0.000 1.034 206 V CA -0.762 61.366 62.300 -0.287 0.000 0.893 206 V CB 0.645 32.220 31.823 -0.412 0.000 0.982 206 V HN 0.833 nan 8.190 nan 0.000 0.452 207 F N 2.669 122.483 119.950 -0.227 0.000 2.532 207 F HA 0.858 5.385 4.527 0.000 0.000 0.321 207 F C -0.255 175.523 175.800 -0.037 0.000 1.089 207 F CA -0.839 57.039 58.000 -0.202 0.000 0.926 207 F CB 1.950 40.756 39.000 -0.324 0.000 1.168 207 F HN 0.341 nan 8.300 nan 0.000 0.459 208 S N 3.108 118.922 115.700 0.190 0.000 2.500 208 S HA 0.525 4.995 4.470 0.000 0.000 0.301 208 S C -1.915 172.894 174.600 0.349 0.000 1.092 208 S CA -1.873 56.475 58.200 0.247 0.000 1.030 208 S CB 1.765 65.128 63.200 0.273 0.000 1.031 208 S HN 0.581 nan 8.310 nan 0.000 0.483 209 P HA 0.139 nan 4.420 nan 0.000 0.223 209 P C 0.763 178.178 177.300 0.192 0.000 1.151 209 P CA 0.780 64.030 63.100 0.250 0.000 0.787 209 P CB 0.085 31.898 31.700 0.189 0.000 0.788 210 G N 0.723 109.644 108.800 0.201 0.000 3.340 210 G HA2 0.142 4.102 3.960 0.000 0.000 0.176 210 G HA3 0.142 4.102 3.960 0.000 0.000 0.176 210 G C 0.673 175.716 174.900 0.238 0.000 1.103 210 G CA 0.026 45.230 45.100 0.174 0.000 0.779 210 G HN 0.164 nan 8.290 nan 0.000 0.673 211 E N -1.625 118.699 120.200 0.206 0.000 2.371 211 E HA 0.127 4.477 4.350 0.000 0.000 0.194 211 E C -0.348 176.519 176.600 0.445 0.000 1.012 211 E CA -0.102 56.455 56.400 0.261 0.000 0.860 211 E CB 0.214 29.981 29.700 0.112 0.000 0.811 211 E HN 0.372 nan 8.360 nan 0.000 0.502 212 Y N 0.549 120.940 120.300 0.151 0.000 2.665 212 Y HA -0.217 4.333 4.550 0.000 0.000 0.024 212 Y C -0.332 175.573 175.900 0.008 0.000 1.902 212 Y CA -0.162 57.987 58.100 0.081 0.000 1.309 212 Y CB -0.987 37.525 38.460 0.086 0.000 1.970 212 Y HN 0.242 nan 8.280 nan 0.000 0.273 213 L N 4.350 125.259 121.223 -0.524 0.000 3.823 213 L HA -0.298 4.042 4.340 0.000 0.000 0.525 213 L C 1.292 178.038 176.870 -0.206 0.000 1.247 213 L CA 1.063 55.634 54.840 -0.448 0.000 0.776 213 L CB -1.740 39.934 42.059 -0.641 0.000 1.443 213 L HN 0.802 nan 8.230 nan 0.000 0.831 214 S N -1.805 113.825 115.700 -0.118 0.000 2.547 214 S HA -0.091 4.379 4.470 0.000 0.000 0.235 214 S C 1.278 175.843 174.600 -0.059 0.000 0.980 214 S CA 0.746 58.913 58.200 -0.055 0.000 0.941 214 S CB -0.109 63.084 63.200 -0.012 0.000 0.763 214 S HN 0.740 nan 8.310 nan 0.000 0.532 215 D N 1.072 121.420 120.400 -0.087 0.000 2.355 215 D HA 0.100 4.740 4.640 0.000 0.000 0.218 215 D C 0.594 176.850 176.300 -0.073 0.000 1.004 215 D CA -0.011 53.946 54.000 -0.072 0.000 0.880 215 D CB -0.318 40.434 40.800 -0.080 0.000 0.911 215 D HN 0.405 nan 8.370 nan 0.000 0.528 216 L N 1.118 122.287 121.223 -0.091 0.000 2.399 216 L HA 0.255 4.595 4.340 0.000 0.000 0.265 216 L C 1.006 177.841 176.870 -0.058 0.000 1.089 216 L CA -0.916 53.872 54.840 -0.086 0.000 0.802 216 L CB 1.362 43.347 42.059 -0.123 0.000 1.180 216 L HN -0.044 nan 8.230 nan 0.000 0.454 217 S N 0.749 116.420 115.700 -0.048 0.000 2.608 217 S HA 0.204 4.674 4.470 0.000 0.000 0.261 217 S C -1.997 172.584 174.600 -0.031 0.000 1.314 217 S CA -1.021 57.159 58.200 -0.033 0.000 0.992 217 S CB 0.724 63.908 63.200 -0.027 0.000 0.935 217 S HN 0.392 nan 8.310 nan 0.000 0.564 218 P HA -0.090 nan 4.420 nan 0.000 0.215 218 P C 1.334 178.625 177.300 -0.016 0.000 1.153 218 P CA 1.456 64.545 63.100 -0.018 0.000 0.853 218 P CB -0.178 31.512 31.700 -0.015 0.000 0.788 219 N N -0.947 117.744 118.700 -0.016 0.000 2.120 219 N HA -0.121 4.619 4.740 0.000 0.000 0.188 219 N C 1.602 177.100 175.510 -0.020 0.000 1.024 219 N CA 1.638 54.680 53.050 -0.013 0.000 0.852 219 N CB -0.565 37.916 38.487 -0.010 0.000 1.003 219 N HN -0.127 nan 8.380 nan 0.000 0.424 220 S N -0.146 115.534 115.700 -0.033 0.000 2.402 220 S HA 0.003 4.473 4.470 0.000 0.000 0.229 220 S C 1.804 176.362 174.600 -0.071 0.000 1.021 220 S CA 0.667 58.836 58.200 -0.052 0.000 0.974 220 S CB -0.163 62.998 63.200 -0.066 0.000 0.800 220 S HN 0.383 nan 8.310 nan 0.000 0.484 221 R N 1.105 121.574 120.500 -0.052 0.000 2.090 221 R HA 0.068 4.408 4.340 0.000 0.000 0.228 221 R C 2.248 178.553 176.300 0.008 0.000 1.110 221 R CA 0.896 56.979 56.100 -0.029 0.000 0.973 221 R CB -0.118 30.185 30.300 0.005 0.000 0.869 221 R HN 0.330 nan 8.270 nan 0.000 0.440 222 K N 0.378 120.782 120.400 0.006 0.000 2.097 222 K HA -0.053 4.267 4.320 0.000 0.000 0.205 222 K C 2.159 178.765 176.600 0.009 0.000 1.050 222 K CA 1.221 57.520 56.287 0.020 0.000 0.938 222 K CB -0.102 32.406 32.500 0.013 0.000 0.718 222 K HN 0.111 nan 8.250 nan 0.000 0.442 223 A N 1.230 124.044 122.820 -0.010 0.000 1.883 223 A HA -0.149 4.171 4.320 0.000 0.000 0.217 223 A C 2.387 179.951 177.584 -0.034 0.000 1.186 223 A CA 1.566 53.596 52.037 -0.012 0.000 0.624 223 A CB -0.811 18.180 19.000 -0.015 0.000 0.822 223 A HN 0.071 nan 8.150 nan 0.000 0.444 224 V N -0.145 119.716 119.914 -0.089 0.000 2.392 224 V HA -0.283 3.837 4.120 0.000 0.000 0.249 224 V C 3.026 179.013 176.094 -0.178 0.000 1.059 224 V CA 2.020 64.209 62.300 -0.185 0.000 1.051 224 V CB -1.188 30.439 31.823 -0.327 0.000 0.658 224 V HN 0.639 nan 8.190 nan 0.000 0.455 225 A N -1.142 121.654 122.820 -0.039 0.000 1.930 225 A HA -0.210 4.110 4.320 0.000 0.000 0.217 225 A C 2.531 180.162 177.584 0.077 0.000 1.175 225 A CA 2.057 54.129 52.037 0.059 0.000 0.627 225 A CB -0.671 18.400 19.000 0.117 0.000 0.815 225 A HN 0.464 nan 8.150 nan 0.000 0.443 226 S N -0.426 115.300 115.700 0.043 0.000 2.368 226 S HA -0.099 4.371 4.470 0.000 0.000 0.225 226 S C 1.871 176.506 174.600 0.058 0.000 1.030 226 S CA 1.311 59.541 58.200 0.050 0.000 0.999 226 S CB -0.504 62.717 63.200 0.035 0.000 0.844 226 S HN 0.509 nan 8.310 nan 0.000 0.459 227 I N 0.259 120.850 120.570 0.034 0.000 2.208 227 I HA -0.189 3.981 4.170 0.000 0.000 0.245 227 I C 2.028 178.226 176.117 0.135 0.000 1.097 227 I CA 1.266 62.593 61.300 0.046 0.000 1.363 227 I CB -0.465 37.547 38.000 0.020 0.000 1.051 227 I HN 0.338 nan 8.210 nan 0.000 0.413 228 Y N 0.859 121.184 120.300 0.042 0.000 2.200 228 Y HA -0.223 4.327 4.550 0.000 0.000 0.290 228 Y C 2.515 178.405 175.900 -0.016 0.000 1.137 228 Y CA 1.166 59.267 58.100 0.001 0.000 1.163 228 Y CB -1.149 37.321 38.460 0.017 0.000 0.988 228 Y HN 0.281 nan 8.280 nan 0.000 0.518 229 N N 0.048 118.853 118.700 0.175 0.000 2.069 229 N HA -0.181 4.559 4.740 0.000 0.000 0.191 229 N C 1.694 177.245 175.510 0.068 0.000 1.031 229 N CA 1.601 54.709 53.050 0.097 0.000 0.852 229 N CB -0.113 38.422 38.487 0.081 0.000 1.018 229 N HN 0.194 nan 8.380 nan 0.000 0.423 230 Q N 0.075 119.912 119.800 0.063 0.000 2.050 230 Q HA -0.053 4.287 4.340 0.000 0.000 0.202 230 Q C 1.993 178.009 176.000 0.026 0.000 0.980 230 Q CA 1.010 56.839 55.803 0.043 0.000 0.840 230 Q CB -0.414 28.345 28.738 0.036 0.000 0.898 230 Q HN 0.514 nan 8.270 nan 0.000 0.424 231 L N -0.420 120.788 121.223 -0.026 0.000 2.610 231 L HA 0.096 4.436 4.340 0.000 0.000 0.232 231 L C 1.053 177.899 176.870 -0.041 0.000 1.149 231 L CA 0.436 55.158 54.840 -0.197 0.000 0.872 231 L CB -0.443 41.294 42.059 -0.537 0.000 0.992 231 L HN 0.352 nan 8.230 nan 0.000 0.447 232 G N 1.211 110.029 108.800 0.031 0.000 2.176 232 G HA2 -0.289 3.671 3.960 0.000 0.000 0.252 232 G HA3 -0.289 3.671 3.960 0.000 0.000 0.252 232 G C 0.099 175.010 174.900 0.018 0.000 1.024 232 G CA -0.057 45.078 45.100 0.058 0.000 0.755 232 G HN 0.343 nan 8.290 nan 0.000 0.507 233 I N 0.269 120.805 120.570 -0.056 0.000 2.331 233 I HA 0.337 4.507 4.170 0.000 0.000 0.292 233 I C 0.732 176.740 176.117 -0.182 0.000 0.998 233 I CA -0.672 60.510 61.300 -0.197 0.000 1.267 233 I CB 1.300 38.998 38.000 -0.504 0.000 1.386 233 I HN -0.047 nan 8.210 nan 0.000 0.476 234 K N 5.053 125.353 120.400 -0.166 0.000 2.154 234 K HA 0.553 4.873 4.320 0.000 0.000 0.264 234 K C -1.027 175.459 176.600 -0.192 0.000 1.008 234 K CA -0.675 55.540 56.287 -0.121 0.000 0.937 234 K CB 1.340 33.790 32.500 -0.083 0.000 1.002 234 K HN 0.253 nan 8.250 nan 0.000 0.469 235 L N 2.359 123.505 121.223 -0.127 0.000 2.409 235 L HA 0.380 4.720 4.340 0.000 0.000 0.272 235 L C -1.584 175.157 176.870 -0.216 0.000 0.980 235 L CA -0.606 54.104 54.840 -0.216 0.000 0.826 235 L CB 1.988 43.953 42.059 -0.156 0.000 1.268 235 L HN 0.311 nan 8.230 nan 0.000 0.407 236 V N 4.934 124.703 119.914 -0.242 0.000 2.407 236 V HA 0.461 4.581 4.120 0.000 0.000 0.291 236 V C -0.413 175.632 176.094 -0.081 0.000 1.018 236 V CA -0.613 61.626 62.300 -0.102 0.000 0.842 236 V CB 1.200 32.972 31.823 -0.085 0.000 0.996 236 V HN 0.805 nan 8.190 nan 0.000 0.426 237 H N 2.382 121.520 119.070 0.114 0.000 2.499 237 H HA 0.389 4.945 4.556 0.000 0.000 0.352 237 H C 0.716 176.162 175.328 0.197 0.000 1.237 237 H CA -0.392 55.746 56.048 0.150 0.000 1.343 237 H CB 0.211 30.045 29.762 0.119 0.000 1.578 237 H HN 0.749 nan 8.280 nan 0.000 0.577 238 N N -0.512 118.386 118.700 0.330 0.000 2.714 238 N HA -0.262 4.478 4.740 0.000 0.000 0.252 238 N C -1.345 174.313 175.510 0.248 0.000 1.014 238 N CA 0.374 53.565 53.050 0.234 0.000 0.735 238 N CB -1.143 37.444 38.487 0.167 0.000 0.924 238 N HN 0.384 nan 8.380 nan 0.000 0.540 239 F N 1.175 121.210 119.950 0.143 0.000 2.359 239 F HA 0.296 4.823 4.527 0.000 0.000 0.369 239 F C -0.052 175.820 175.800 0.119 0.000 1.084 239 F CA -0.904 57.155 58.000 0.099 0.000 1.096 239 F CB 0.627 39.677 39.000 0.084 0.000 1.335 239 F HN -0.153 nan 8.300 nan 0.000 0.457 240 K N 7.737 128.095 120.400 -0.070 0.000 2.250 240 K HA 0.251 4.571 4.320 0.000 0.000 0.280 240 K C 0.026 176.534 176.600 -0.154 0.000 1.098 240 K CA -0.528 55.755 56.287 -0.007 0.000 0.916 240 K CB 1.387 33.878 32.500 -0.016 0.000 1.209 240 K HN 0.690 nan 8.250 nan 0.000 0.461 241 I N 2.908 123.484 120.570 0.010 0.000 2.775 241 I HA -0.190 3.980 4.170 0.000 0.000 0.290 241 I C 1.076 177.191 176.117 -0.004 0.000 1.203 241 I CA 1.073 62.360 61.300 -0.020 0.000 1.433 241 I CB 0.441 38.532 38.000 0.152 0.000 1.354 241 I HN 0.693 nan 8.210 nan 0.000 0.579 242 K N 5.388 125.765 120.400 -0.039 0.000 2.511 242 K HA 0.274 4.594 4.320 0.000 0.000 0.206 242 K C 0.109 176.739 176.600 0.051 0.000 1.333 242 K CA -0.161 56.130 56.287 0.006 0.000 0.957 242 K CB 0.422 32.900 32.500 -0.037 0.000 1.172 242 K HN 0.740 nan 8.250 nan 0.000 0.547 243 E N 0.440 120.675 120.200 0.058 0.000 2.390 243 E HA 0.348 4.698 4.350 0.000 0.000 0.277 243 E C -1.518 175.155 176.600 0.122 0.000 0.939 243 E CA -0.792 55.667 56.400 0.098 0.000 0.769 243 E CB 1.733 31.476 29.700 0.071 0.000 1.251 243 E HN 0.104 nan 8.360 nan 0.000 0.450 244 I N 3.453 124.121 120.570 0.164 0.000 2.410 244 I HA 0.460 4.630 4.170 0.000 0.000 0.286 244 I C 0.118 176.286 176.117 0.086 0.000 1.009 244 I CA -0.689 60.703 61.300 0.154 0.000 1.111 244 I CB 1.517 39.667 38.000 0.251 0.000 1.262 244 I HN 0.368 nan 8.210 nan 0.000 0.443 245 R N 3.303 123.741 120.500 -0.104 0.000 2.810 245 R HA 0.294 4.634 4.340 0.000 0.000 0.245 245 R C 0.914 176.709 176.300 -0.841 0.000 1.168 245 R CA -0.771 55.097 56.100 -0.387 0.000 1.096 245 R CB 1.387 31.571 30.300 -0.194 0.000 1.259 245 R HN 0.597 nan 8.270 nan 0.000 0.518 246 E N 0.137 119.603 120.200 -1.223 0.000 2.204 246 E HA -0.178 4.172 4.350 0.000 0.000 0.195 246 E C 0.400 176.545 176.600 -0.758 0.000 0.990 246 E CA 1.225 56.916 56.400 -1.183 0.000 0.821 246 E CB 0.265 29.382 29.700 -0.971 0.000 0.750 246 E HN 0.457 nan 8.360 nan 0.000 0.477 247 H N -0.792 118.166 119.070 -0.187 0.000 3.078 247 H HA 0.258 4.814 4.556 0.000 0.000 0.263 247 H C -0.381 174.923 175.328 -0.041 0.000 1.177 247 H CA 0.384 56.393 56.048 -0.065 0.000 1.128 247 H CB 0.540 30.279 29.762 -0.037 0.000 1.623 247 H HN 0.303 nan 8.280 nan 0.000 0.592 248 E N 0.607 120.817 120.200 0.017 0.000 2.416 248 E HA 0.424 4.774 4.350 0.000 0.000 0.280 248 E C -1.116 175.491 176.600 0.011 0.000 1.055 248 E CA -1.033 55.382 56.400 0.025 0.000 0.825 248 E CB 1.806 31.529 29.700 0.038 0.000 1.312 248 E HN 0.109 nan 8.360 nan 0.000 0.452 249 I N -0.940 119.648 120.570 0.030 0.000 2.603 249 I HA 0.798 4.968 4.170 0.000 0.000 0.300 249 I C -0.938 175.294 176.117 0.191 0.000 1.017 249 I CA -1.286 60.057 61.300 0.071 0.000 1.098 249 I CB 1.981 39.980 38.000 -0.001 0.000 1.279 249 I HN 0.347 nan 8.210 nan 0.000 0.437 250 V N 3.336 123.342 119.914 0.154 0.000 2.680 250 V HA 0.411 4.531 4.120 0.000 0.000 0.309 250 V C -0.527 175.437 176.094 -0.217 0.000 1.052 250 V CA -0.495 61.842 62.300 0.061 0.000 0.908 250 V CB 1.590 33.421 31.823 0.013 0.000 1.001 250 V HN 0.969 nan 8.190 nan 0.000 0.431 251 D N 1.868 121.919 120.400 -0.583 0.000 2.529 251 D HA 0.216 4.856 4.640 0.000 0.000 0.273 251 D C 0.624 176.708 176.300 -0.360 0.000 1.197 251 D CA -0.690 52.798 54.000 -0.852 0.000 1.070 251 D CB 1.026 40.874 40.800 -1.587 0.000 1.134 251 D HN 0.535 nan 8.370 nan 0.000 0.590 252 E N -1.180 118.853 120.200 -0.278 0.000 2.478 252 E HA -0.061 4.289 4.350 0.000 0.000 0.198 252 E C 0.846 177.386 176.600 -0.099 0.000 1.046 252 E CA 0.634 56.956 56.400 -0.131 0.000 0.870 252 E CB 0.087 29.740 29.700 -0.079 0.000 0.818 252 E HN 0.377 nan 8.360 nan 0.000 0.527 253 K N -0.968 119.356 120.400 -0.126 0.000 2.358 253 K HA 0.182 4.502 4.320 0.000 0.000 0.200 253 K C 0.873 177.439 176.600 -0.056 0.000 1.030 253 K CA 0.434 56.678 56.287 -0.071 0.000 1.097 253 K CB 1.356 33.823 32.500 -0.054 0.000 0.862 253 K HN 0.144 nan 8.250 nan 0.000 0.534 254 G N 1.725 110.479 108.800 -0.076 0.000 2.175 254 G HA2 -0.213 3.747 3.960 0.000 0.000 0.244 254 G HA3 -0.213 3.747 3.960 0.000 0.000 0.244 254 G C -0.281 174.611 174.900 -0.013 0.000 0.982 254 G CA -0.398 44.679 45.100 -0.039 0.000 0.641 254 G HN 0.242 nan 8.290 nan 0.000 0.527 255 N N 1.255 119.943 118.700 -0.019 0.000 2.525 255 N HA 0.543 5.283 4.740 0.000 0.000 0.271 255 N C 0.555 176.169 175.510 0.174 0.000 1.194 255 N CA 0.975 54.071 53.050 0.076 0.000 0.964 255 N CB 1.287 39.847 38.487 0.123 0.000 1.126 255 N HN 0.648 nan 8.380 nan 0.000 0.452 256 T N -2.132 112.543 114.554 0.203 0.000 2.916 256 T HA 0.770 5.120 4.350 0.000 0.000 0.292 256 T C -0.085 174.689 174.700 0.123 0.000 1.064 256 T CA -0.804 61.417 62.100 0.202 0.000 1.011 256 T CB 1.102 70.028 68.868 0.096 0.000 1.152 256 T HN 0.292 nan 8.240 nan 0.000 0.510 257 I N 1.569 122.148 120.570 0.015 0.000 2.533 257 I HA 0.393 4.563 4.170 0.000 0.000 0.290 257 I C -2.747 173.343 176.117 -0.046 0.000 1.056 257 I CA -2.880 58.353 61.300 -0.112 0.000 1.057 257 I CB 2.897 40.680 38.000 -0.362 0.000 1.240 257 I HN 0.408 nan 8.210 nan 0.000 0.423 258 P HA 0.242 nan 4.420 nan 0.000 0.271 258 P C -1.113 176.208 177.300 0.034 0.000 1.220 258 P CA -0.114 62.998 63.100 0.020 0.000 0.768 258 P CB 0.841 32.553 31.700 0.020 0.000 0.848 259 A N 2.951 125.810 122.820 0.066 0.000 2.509 259 A HA 0.317 4.637 4.320 0.000 0.000 0.282 259 A C 0.193 177.850 177.584 0.122 0.000 1.054 259 A CA -0.460 51.624 52.037 0.079 0.000 0.820 259 A CB 0.684 19.720 19.000 0.059 0.000 1.333 259 A HN 0.371 nan 8.150 nan 0.000 0.409 260 D N 1.267 121.766 120.400 0.165 0.000 2.301 260 D HA 0.152 4.792 4.640 0.000 0.000 0.206 260 D C 0.285 176.675 176.300 0.151 0.000 0.979 260 D CA 1.272 55.418 54.000 0.242 0.000 0.874 260 D CB 0.559 41.593 40.800 0.390 0.000 0.968 260 D HN 0.592 nan 8.370 nan 0.000 0.510 261 I N 0.896 121.481 120.570 0.023 0.000 2.447 261 I HA 0.149 4.319 4.170 0.000 0.000 0.287 261 I C -0.637 175.516 176.117 0.060 0.000 1.023 261 I CA -0.254 61.020 61.300 -0.044 0.000 1.083 261 I CB 2.322 40.060 38.000 -0.436 0.000 1.245 261 I HN -0.381 nan 8.210 nan 0.000 0.434 262 T N 7.156 121.860 114.554 0.251 0.000 2.788 262 T HA 0.537 4.887 4.350 0.000 0.000 0.296 262 T C -0.030 174.869 174.700 0.332 0.000 1.009 262 T CA -0.263 62.001 62.100 0.274 0.000 0.949 262 T CB 0.630 69.669 68.868 0.286 0.000 0.946 262 T HN 0.275 nan 8.240 nan 0.000 0.453 263 I N 4.668 125.377 120.570 0.231 0.000 2.306 263 I HA 0.394 4.564 4.170 0.000 0.000 0.288 263 I C -0.572 175.678 176.117 0.221 0.000 1.036 263 I CA -0.716 60.706 61.300 0.205 0.000 1.221 263 I CB 0.881 38.927 38.000 0.076 0.000 1.385 263 I HN 0.321 nan 8.210 nan 0.000 0.472 264 L N 7.585 128.991 121.223 0.305 0.000 2.362 264 L HA 0.524 4.864 4.340 0.000 0.000 0.275 264 L C -1.084 175.888 176.870 0.170 0.000 0.998 264 L CA -0.455 54.555 54.840 0.284 0.000 0.820 264 L CB 1.771 44.098 42.059 0.448 0.000 1.270 264 L HN 0.447 nan 8.230 nan 0.000 0.415 265 L N 8.216 129.496 121.223 0.095 0.000 2.295 265 L HA 0.466 4.806 4.340 0.000 0.000 0.288 265 L C -1.964 174.939 176.870 0.056 0.000 1.079 265 L CA -1.344 53.535 54.840 0.066 0.000 0.830 265 L CB 0.530 42.629 42.059 0.067 0.000 1.200 265 L HN 0.555 nan 8.230 nan 0.000 0.438 266 P HA 0.089 nan 4.420 nan 0.000 0.269 266 P C -2.576 174.733 177.300 0.015 0.000 1.217 266 P CA -1.109 61.895 63.100 -0.160 0.000 0.783 266 P CB -0.372 31.061 31.700 -0.444 0.000 0.898 267 P HA 0.057 nan 4.420 nan 0.000 0.269 267 P C -0.954 176.516 177.300 0.284 0.000 1.209 267 P CA 0.474 63.727 63.100 0.255 0.000 0.776 267 P CB 0.052 31.951 31.700 0.331 0.000 0.876 268 Y N 1.153 121.621 120.300 0.279 0.000 2.335 268 Y HA 0.424 4.974 4.550 0.000 0.000 0.339 268 Y C 1.102 177.336 175.900 0.558 0.000 0.987 268 Y CA 0.304 58.600 58.100 0.326 0.000 1.140 268 Y CB 0.861 39.465 38.460 0.240 0.000 1.173 268 Y HN 0.330 nan 8.280 nan 0.000 0.486 269 T N -0.113 114.734 114.554 0.489 0.000 2.907 269 T HA 0.752 5.102 4.350 0.000 0.000 0.290 269 T C 0.282 175.092 174.700 0.183 0.000 1.066 269 T CA -0.919 61.409 62.100 0.379 0.000 1.012 269 T CB 1.451 70.405 68.868 0.143 0.000 1.184 269 T HN 0.766 nan 8.240 nan 0.000 0.522 270 G N 0.838 109.507 108.800 -0.219 0.000 2.594 270 G HA2 0.265 4.225 3.960 0.000 0.000 0.243 270 G HA3 0.265 4.225 3.960 0.000 0.000 0.243 270 G C 0.098 174.819 174.900 -0.300 0.000 1.229 270 G CA -0.577 44.096 45.100 -0.711 0.000 0.843 270 G HN 0.854 nan 8.290 nan 0.000 0.578 271 N N 1.634 120.179 118.700 -0.257 0.000 2.447 271 N HA 0.068 4.808 4.740 0.000 0.000 0.263 271 N C -1.051 174.348 175.510 -0.184 0.000 1.226 271 N CA -1.684 51.284 53.050 -0.137 0.000 0.906 271 N CB 1.604 40.050 38.487 -0.067 0.000 1.060 271 N HN 0.032 nan 8.380 nan 0.000 0.468 272 P HA -0.150 nan 4.420 nan 0.000 0.216 272 P C 0.735 177.956 177.300 -0.132 0.000 1.150 272 P CA 1.396 64.371 63.100 -0.208 0.000 0.843 272 P CB 0.039 31.588 31.700 -0.251 0.000 0.787 273 A N -0.602 122.160 122.820 -0.096 0.000 2.019 273 A HA -0.117 4.203 4.320 0.000 0.000 0.219 273 A C 2.257 179.809 177.584 -0.054 0.000 1.164 273 A CA 1.240 53.245 52.037 -0.054 0.000 0.644 273 A CB -1.394 17.594 19.000 -0.020 0.000 0.805 273 A HN 0.164 nan 8.150 nan 0.000 0.449 274 L N -1.606 119.571 121.223 -0.076 0.000 2.307 274 L HA 0.006 4.346 4.340 0.000 0.000 0.211 274 L C 2.302 179.120 176.870 -0.086 0.000 1.099 274 L CA 0.700 55.497 54.840 -0.072 0.000 0.816 274 L CB -0.270 41.738 42.059 -0.085 0.000 0.952 274 L HN 0.309 nan 8.230 nan 0.000 0.455 275 K N 0.262 120.594 120.400 -0.113 0.000 2.155 275 K HA -0.043 4.277 4.320 0.000 0.000 0.203 275 K C 1.061 177.613 176.600 -0.081 0.000 1.052 275 K CA 0.794 57.018 56.287 -0.106 0.000 0.948 275 K CB 0.062 32.484 32.500 -0.130 0.000 0.728 275 K HN 0.258 nan 8.250 nan 0.000 0.448 276 N N 0.365 119.017 118.700 -0.081 0.000 2.314 276 N HA 0.046 4.787 4.740 0.000 0.000 0.200 276 N C -0.201 175.266 175.510 -0.072 0.000 1.135 276 N CA 0.172 53.176 53.050 -0.077 0.000 0.835 276 N CB 0.686 39.123 38.487 -0.082 0.000 0.989 276 N HN -0.052 nan 8.380 nan 0.000 0.478 277 S N -0.279 115.387 115.700 -0.057 0.000 2.694 277 S HA 0.243 4.713 4.470 0.000 0.000 0.278 277 S C 0.345 174.917 174.600 -0.047 0.000 1.152 277 S CA -0.502 57.669 58.200 -0.048 0.000 1.010 277 S CB 0.795 63.976 63.200 -0.031 0.000 1.104 277 S HN 0.091 nan 8.310 nan 0.000 0.547 278 T N 4.342 118.863 114.554 -0.055 0.000 2.656 278 T HA 0.010 4.360 4.350 0.000 0.000 0.263 278 T C -1.674 173.031 174.700 0.008 0.000 1.017 278 T CA -0.404 61.670 62.100 -0.042 0.000 1.216 278 T CB -0.114 68.680 68.868 -0.124 0.000 0.989 278 T HN 0.363 nan 8.240 nan 0.000 0.507 279 P HA -0.171 nan 4.420 nan 0.000 0.218 279 P C 1.133 178.471 177.300 0.062 0.000 1.154 279 P CA 1.221 64.338 63.100 0.028 0.000 0.872 279 P CB 0.071 31.784 31.700 0.022 0.000 0.790 280 D N -1.722 118.745 120.400 0.112 0.000 2.336 280 D HA -0.017 4.623 4.640 0.000 0.000 0.228 280 D C 1.389 177.832 176.300 0.238 0.000 1.120 280 D CA -0.059 54.027 54.000 0.144 0.000 0.839 280 D CB -0.694 40.178 40.800 0.119 0.000 0.932 280 D HN 0.114 nan 8.370 nan 0.000 0.509 281 L N 0.561 121.913 121.223 0.215 0.000 2.298 281 L HA 0.196 4.536 4.340 0.000 0.000 0.209 281 L C 0.463 177.409 176.870 0.127 0.000 1.084 281 L CA 0.545 55.517 54.840 0.221 0.000 0.816 281 L CB 0.247 42.347 42.059 0.068 0.000 0.967 281 L HN 0.049 nan 8.230 nan 0.000 0.460 282 V N -1.673 118.291 119.914 0.082 0.000 2.994 282 V HA 0.613 4.734 4.120 0.000 0.000 0.318 282 V C -0.495 175.637 176.094 0.064 0.000 1.085 282 V CA -0.667 61.670 62.300 0.062 0.000 0.998 282 V CB 1.337 33.170 31.823 0.016 0.000 1.063 282 V HN 0.362 nan 8.190 nan 0.000 0.447 283 D N 0.776 121.223 120.400 0.078 0.000 2.506 283 D HA 0.194 4.834 4.640 0.000 0.000 0.272 283 D C 0.828 177.166 176.300 0.063 0.000 1.214 283 D CA 0.008 54.055 54.000 0.078 0.000 1.067 283 D CB 0.280 41.139 40.800 0.098 0.000 1.117 283 D HN 0.706 nan 8.370 nan 0.000 0.578 284 D N -1.292 119.148 120.400 0.066 0.000 2.351 284 D HA -0.096 4.544 4.640 0.000 0.000 0.216 284 D C 1.587 177.922 176.300 0.059 0.000 0.968 284 D CA 0.981 55.015 54.000 0.057 0.000 0.899 284 D CB -0.541 40.301 40.800 0.071 0.000 0.907 284 D HN 0.561 nan 8.370 nan 0.000 0.514 285 G N -0.202 108.657 108.800 0.098 0.000 2.595 285 G HA2 0.286 4.246 3.960 0.000 0.000 0.213 285 G HA3 0.286 4.246 3.960 0.000 0.000 0.213 285 G C 1.259 176.095 174.900 -0.107 0.000 1.141 285 G CA 0.325 45.509 45.100 0.141 0.000 0.806 285 G HN 0.646 nan 8.290 nan 0.000 0.530 286 G N -1.298 107.411 108.800 -0.151 0.000 2.143 286 G HA2 -0.161 3.799 3.960 0.000 0.000 0.175 286 G HA3 -0.161 3.799 3.960 0.000 0.000 0.175 286 G C -0.086 174.540 174.900 -0.456 0.000 1.004 286 G CA -0.358 44.553 45.100 -0.315 0.000 0.671 286 G HN 0.273 nan 8.290 nan 0.000 0.512 287 F N 0.003 119.981 119.950 0.047 0.000 2.507 287 F HA 0.724 5.251 4.527 0.000 0.000 0.327 287 F C 0.876 176.701 175.800 0.041 0.000 1.068 287 F CA -1.374 56.660 58.000 0.058 0.000 0.965 287 F CB 1.322 40.367 39.000 0.075 0.000 1.192 287 F HN -0.075 nan 8.300 nan 0.000 0.476 288 I N 4.865 125.567 120.570 0.220 0.000 2.291 288 I HA 0.233 4.403 4.170 0.000 0.000 0.292 288 I C -2.263 173.920 176.117 0.110 0.000 1.064 288 I CA -1.964 59.416 61.300 0.133 0.000 1.269 288 I CB 0.792 38.853 38.000 0.101 0.000 1.418 288 I HN 0.186 nan 8.210 nan 0.000 0.485 289 P HA 0.160 nan 4.420 nan 0.000 0.276 289 P C -0.320 176.990 177.300 0.017 0.000 1.230 289 P CA -0.015 63.113 63.100 0.047 0.000 0.776 289 P CB 1.279 33.004 31.700 0.042 0.000 0.888 290 T N -0.737 113.808 114.554 -0.015 0.000 2.669 290 T HA 0.581 4.931 4.350 0.000 0.000 0.283 290 T C -0.591 174.067 174.700 -0.069 0.000 1.019 290 T CA -0.686 61.386 62.100 -0.046 0.000 1.039 290 T CB 1.029 69.865 68.868 -0.054 0.000 1.374 290 T HN 0.353 nan 8.240 nan 0.000 0.523 291 D N -0.127 120.217 120.400 -0.094 0.000 2.549 291 D HA 0.333 4.973 4.640 0.000 0.000 0.270 291 D C 1.335 177.569 176.300 -0.109 0.000 1.181 291 D CA -1.124 52.817 54.000 -0.098 0.000 1.070 291 D CB 0.010 40.749 40.800 -0.101 0.000 1.154 291 D HN 0.480 nan 8.370 nan 0.000 0.602 292 L N -0.597 120.573 121.223 -0.088 0.000 2.549 292 L HA -0.027 4.313 4.340 0.000 0.000 0.229 292 L C 1.137 177.981 176.870 -0.044 0.000 1.158 292 L CA 0.558 55.367 54.840 -0.051 0.000 0.842 292 L CB -0.584 41.486 42.059 0.018 0.000 0.952 292 L HN 0.316 nan 8.230 nan 0.000 0.452 293 N N -0.179 118.451 118.700 -0.117 0.000 2.280 293 N HA 0.046 4.786 4.740 0.000 0.000 0.192 293 N C 0.715 176.177 175.510 -0.081 0.000 1.109 293 N CA 0.184 53.121 53.050 -0.188 0.000 0.855 293 N CB 0.774 38.882 38.487 -0.632 0.000 0.974 293 N HN 0.124 nan 8.380 nan 0.000 0.482 294 M N -1.338 118.226 119.600 -0.060 0.000 3.000 294 M HA -0.143 4.337 4.480 0.000 0.000 0.210 294 M C -0.700 175.580 176.300 -0.034 0.000 0.585 294 M CA 0.316 55.635 55.300 0.032 0.000 0.798 294 M CB -2.452 30.259 32.600 0.184 0.000 2.852 294 M HN -0.242 nan 8.290 nan 0.000 0.310 295 V N 0.822 120.595 119.914 -0.236 0.000 2.498 295 V HA 0.412 4.532 4.120 0.000 0.000 0.279 295 V C 1.293 177.270 176.094 -0.195 0.000 1.048 295 V CA -0.226 61.825 62.300 -0.415 0.000 0.967 295 V CB 1.665 33.221 31.823 -0.446 0.000 0.988 295 V HN 0.498 nan 8.190 nan 0.000 0.473 296 S N 4.029 119.649 115.700 -0.134 0.000 2.561 296 S HA 0.020 4.490 4.470 0.000 0.000 0.294 296 S C 1.240 175.816 174.600 -0.041 0.000 1.294 296 S CA -0.000 58.186 58.200 -0.024 0.000 1.055 296 S CB 0.068 63.316 63.200 0.081 0.000 0.819 296 S HN 0.649 nan 8.310 nan 0.000 0.503 297 I N 1.255 121.808 120.570 -0.028 0.000 3.291 297 I HA 0.216 4.386 4.170 0.000 0.000 0.279 297 I C 1.712 177.778 176.117 -0.086 0.000 1.294 297 I CA 0.750 62.019 61.300 -0.051 0.000 1.428 297 I CB -0.148 37.829 38.000 -0.038 0.000 1.070 297 I HN 0.447 nan 8.210 nan 0.000 0.478 298 K N 0.736 121.072 120.400 -0.106 0.000 2.325 298 K HA 0.231 4.551 4.320 0.000 0.000 0.203 298 K C -0.327 175.929 176.600 -0.573 0.000 1.128 298 K CA 0.545 56.633 56.287 -0.332 0.000 0.931 298 K CB 0.215 32.495 32.500 -0.366 0.000 1.125 298 K HN 0.296 nan 8.250 nan 0.000 0.487 299 Y N 2.037 122.336 120.300 -0.001 0.000 2.402 299 Y HA 0.151 4.701 4.550 0.000 0.000 0.332 299 Y C 0.127 176.024 175.900 -0.005 0.000 0.960 299 Y CA -1.241 56.867 58.100 0.014 0.000 1.228 299 Y CB 1.253 39.740 38.460 0.045 0.000 1.120 299 Y HN 0.168 nan 8.280 nan 0.000 0.491 300 D N 0.482 120.927 120.400 0.075 0.000 2.403 300 D HA -0.190 4.450 4.640 0.000 0.000 0.227 300 D C 0.515 176.871 176.300 0.093 0.000 0.995 300 D CA 1.018 55.045 54.000 0.045 0.000 0.928 300 D CB -0.114 40.716 40.800 0.049 0.000 0.887 300 D HN 0.593 nan 8.370 nan 0.000 0.529 301 N N 0.090 118.892 118.700 0.170 0.000 2.200 301 N HA 0.024 4.764 4.740 0.000 0.000 0.224 301 N C -0.735 174.940 175.510 0.274 0.000 1.179 301 N CA -0.346 52.880 53.050 0.294 0.000 0.877 301 N CB 0.542 39.125 38.487 0.159 0.000 1.072 301 N HN -0.010 nan 8.380 nan 0.000 0.519 302 V N 1.782 121.762 119.914 0.110 0.000 2.417 302 V HA 0.389 4.509 4.120 0.000 0.000 0.291 302 V C -1.090 174.963 176.094 -0.070 0.000 1.024 302 V CA -0.653 61.684 62.300 0.062 0.000 0.861 302 V CB 0.695 32.568 31.823 0.083 0.000 0.985 302 V HN 0.062 nan 8.190 nan 0.000 0.436 303 Y N 2.482 122.810 120.300 0.047 0.000 2.409 303 Y HA 0.747 5.297 4.550 -0.000 0.000 0.339 303 Y C 0.396 176.306 175.900 0.017 0.000 1.033 303 Y CA -0.584 57.536 58.100 0.033 0.000 1.094 303 Y CB 2.074 40.552 38.460 0.030 0.000 1.210 303 Y HN 0.684 nan 8.280 nan 0.000 0.456 304 A N 2.908 125.823 122.820 0.159 0.000 2.343 304 A HA 0.814 5.134 4.320 0.000 0.000 0.316 304 A C -1.038 176.613 177.584 0.112 0.000 1.104 304 A CA -0.639 51.467 52.037 0.115 0.000 0.768 304 A CB 0.668 19.722 19.000 0.091 0.000 1.213 304 A HN 0.728 nan 8.150 nan 0.000 0.456 305 V N 0.370 120.350 119.914 0.110 0.000 3.001 305 V HA 0.987 5.107 4.120 0.000 0.000 0.314 305 V C 0.643 176.806 176.094 0.114 0.000 1.099 305 V CA 0.191 62.554 62.300 0.104 0.000 0.989 305 V CB 0.824 32.710 31.823 0.106 0.000 1.040 305 V HN 2.760 nan 8.190 nan 0.000 0.434 306 G N 2.383 111.250 108.800 0.112 0.000 2.566 306 G HA2 -0.289 3.671 3.960 0.000 0.000 0.280 306 G HA3 -0.289 3.671 3.960 0.000 0.000 0.280 306 G C 0.258 175.228 174.900 0.117 0.000 1.225 306 G CA 0.915 46.085 45.100 0.117 0.000 0.966 306 G HN 1.035 nan 8.290 nan 0.000 0.560 307 D N 0.550 121.038 120.400 0.147 0.000 2.182 307 D HA 0.100 4.740 4.640 0.000 0.000 0.201 307 D C 2.727 179.213 176.300 0.311 0.000 0.986 307 D CA 2.259 56.377 54.000 0.197 0.000 0.847 307 D CB -0.653 40.292 40.800 0.242 0.000 0.942 307 D HN 0.888 nan 8.370 nan 0.000 0.467 308 A N 0.176 123.158 122.820 0.270 0.000 2.067 308 A HA -0.120 4.200 4.320 0.000 0.000 0.219 308 A C 1.327 179.105 177.584 0.323 0.000 1.158 308 A CA 0.366 52.584 52.037 0.301 0.000 0.661 308 A CB -0.302 18.799 19.000 0.169 0.000 0.801 308 A HN 0.124 nan 8.150 nan 0.000 0.452 309 N N -0.035 118.793 118.700 0.213 0.000 2.529 309 N HA 0.145 4.885 4.740 0.000 0.000 0.278 309 N C 0.776 176.348 175.510 0.104 0.000 1.146 309 N CA 0.392 53.525 53.050 0.137 0.000 0.980 309 N CB 1.269 39.788 38.487 0.053 0.000 1.124 309 N HN 0.104 nan 8.380 nan 0.000 0.458 310 S N 2.785 118.539 115.700 0.090 0.000 2.399 310 S HA -0.181 4.289 4.470 0.000 0.000 0.231 310 S C 1.758 176.319 174.600 -0.064 0.000 1.022 310 S CA 1.421 59.624 58.200 0.004 0.000 0.983 310 S CB -0.205 63.022 63.200 0.045 0.000 0.803 310 S HN 0.831 nan 8.310 nan 0.000 0.480 311 M N 1.475 121.048 119.600 -0.045 0.000 2.492 311 M HA 0.070 4.550 4.480 0.000 0.000 0.262 311 M C 0.669 176.969 176.300 0.000 0.000 1.090 311 M CA 0.737 56.019 55.300 -0.030 0.000 1.110 311 M CB -0.929 31.619 32.600 -0.086 0.000 1.407 311 M HN 0.109 nan 8.290 nan 0.000 0.470 312 T N 0.885 115.421 114.554 -0.030 0.000 3.474 312 T HA 0.486 4.836 4.350 0.000 0.000 0.270 312 T C -0.310 174.328 174.700 -0.103 0.000 1.079 312 T CA -0.551 61.534 62.100 -0.025 0.000 1.110 312 T CB -0.724 68.129 68.868 -0.024 0.000 1.087 312 T HN 0.176 nan 8.240 nan 0.000 0.784 313 V N 4.745 124.614 119.914 -0.074 0.000 2.524 313 V HA 0.417 4.537 4.120 0.000 0.000 0.297 313 V C -2.323 173.706 176.094 -0.109 0.000 1.035 313 V CA -2.051 60.177 62.300 -0.120 0.000 0.867 313 V CB 1.818 33.635 31.823 -0.009 0.000 1.004 313 V HN 0.533 nan 8.190 nan 0.000 0.426 314 P HA 0.205 nan 4.420 nan 0.000 0.273 314 P C -0.534 176.574 177.300 -0.321 0.000 1.250 314 P CA -0.499 62.430 63.100 -0.284 0.000 0.793 314 P CB 0.527 32.076 31.700 -0.251 0.000 1.011 315 K N 1.671 121.813 120.400 -0.430 0.000 2.127 315 K HA 0.243 4.563 4.320 0.000 0.000 0.261 315 K C -0.426 176.025 176.600 -0.248 0.000 1.129 315 K CA 0.180 56.272 56.287 -0.326 0.000 0.993 315 K CB -0.990 31.271 32.500 -0.399 0.000 1.410 315 K HN 0.402 nan 8.250 nan 0.000 0.380 316 L N 0.274 121.324 121.223 -0.288 0.000 2.322 316 L HA 0.294 4.634 4.340 0.000 0.000 0.281 316 L C 1.746 178.393 176.870 -0.371 0.000 1.014 316 L CA -0.518 54.091 54.840 -0.385 0.000 0.815 316 L CB 1.787 43.410 42.059 -0.727 0.000 1.247 316 L HN 0.577 nan 8.230 nan 0.000 0.421 317 G N 1.838 110.424 108.800 -0.356 0.000 2.503 317 G HA2 -0.347 3.613 3.960 0.000 0.000 0.221 317 G HA3 -0.347 3.613 3.960 0.000 0.000 0.221 317 G C 1.212 175.911 174.900 -0.335 0.000 1.131 317 G CA 1.609 46.391 45.100 -0.531 0.000 0.756 317 G HN 0.837 nan 8.290 nan 0.000 0.572 318 Y N -0.371 119.803 120.300 -0.209 0.000 2.457 318 Y HA 0.344 4.894 4.550 0.000 0.000 0.292 318 Y C 2.221 178.105 175.900 -0.027 0.000 1.125 318 Y CA 0.173 58.209 58.100 -0.105 0.000 1.254 318 Y CB -0.346 38.058 38.460 -0.094 0.000 1.012 318 Y HN 0.111 nan 8.280 nan 0.000 0.555 319 L N 0.293 121.320 121.223 -0.325 0.000 2.179 319 L HA 0.014 4.354 4.340 0.000 0.000 0.208 319 L C 2.789 179.689 176.870 0.050 0.000 1.096 319 L CA 0.834 55.615 54.840 -0.098 0.000 0.779 319 L CB -0.638 41.310 42.059 -0.184 0.000 0.922 319 L HN 0.439 nan 8.230 nan 0.000 0.443 320 A N -0.076 122.749 122.820 0.009 0.000 1.877 320 A HA -0.158 4.162 4.320 0.000 0.000 0.216 320 A C 2.296 179.980 177.584 0.166 0.000 1.186 320 A CA 1.739 53.841 52.037 0.107 0.000 0.620 320 A CB -0.782 18.306 19.000 0.148 0.000 0.822 320 A HN 0.171 nan 8.150 nan 0.000 0.443 321 V N -0.507 119.511 119.914 0.174 0.000 2.343 321 V HA -0.296 3.824 4.120 0.000 0.000 0.247 321 V C 2.573 178.768 176.094 0.167 0.000 1.051 321 V CA 2.413 64.831 62.300 0.198 0.000 1.036 321 V CB -0.699 31.245 31.823 0.203 0.000 0.654 321 V HN 0.679 nan 8.190 nan 0.000 0.451 322 M N 1.408 121.111 119.600 0.172 0.000 2.065 322 M HA -0.184 4.296 4.480 0.000 0.000 0.259 322 M C 2.412 178.834 176.300 0.204 0.000 1.069 322 M CA 2.853 58.267 55.300 0.189 0.000 1.110 322 M CB -1.042 31.688 32.600 0.217 0.000 1.328 322 M HN 0.560 nan 8.290 nan 0.000 0.405 323 T N -2.578 112.103 114.554 0.211 0.000 2.788 323 T HA -0.011 4.339 4.350 0.000 0.000 0.268 323 T C 2.037 176.813 174.700 0.126 0.000 1.044 323 T CA 1.346 63.545 62.100 0.165 0.000 1.139 323 T CB -1.745 67.193 68.868 0.116 0.000 0.867 323 T HN 0.492 nan 8.240 nan 0.000 0.454 324 G N 1.483 110.360 108.800 0.128 0.000 2.446 324 G HA2 -0.204 3.756 3.960 0.000 0.000 0.217 324 G HA3 -0.204 3.756 3.960 0.000 0.000 0.217 324 G C 1.902 176.849 174.900 0.079 0.000 1.168 324 G CA 0.558 45.721 45.100 0.104 0.000 0.771 324 G HN 0.503 nan 8.290 nan 0.000 0.551 325 R N -0.284 120.275 120.500 0.098 0.000 2.070 325 R HA 0.011 4.351 4.340 0.000 0.000 0.233 325 R C 2.660 179.004 176.300 0.073 0.000 1.137 325 R CA 1.245 57.393 56.100 0.081 0.000 0.945 325 R CB -0.483 29.874 30.300 0.094 0.000 0.845 325 R HN 0.372 nan 8.270 nan 0.000 0.430 326 I N 0.826 121.459 120.570 0.105 0.000 2.118 326 I HA -0.343 3.827 4.170 0.000 0.000 0.241 326 I C 2.643 178.813 176.117 0.089 0.000 1.070 326 I CA 1.671 63.041 61.300 0.117 0.000 1.327 326 I CB -0.447 37.643 38.000 0.149 0.000 1.034 326 I HN 0.216 nan 8.210 nan 0.000 0.405 327 A N 0.482 123.333 122.820 0.052 0.000 1.892 327 A HA -0.279 4.041 4.320 0.000 0.000 0.218 327 A C 2.510 179.932 177.584 -0.271 0.000 1.188 327 A CA 2.384 54.372 52.037 -0.081 0.000 0.631 327 A CB -1.202 17.758 19.000 -0.066 0.000 0.822 327 A HN 0.470 nan 8.150 nan 0.000 0.447 328 A N -1.048 121.683 122.820 -0.149 0.000 1.972 328 A HA -0.185 4.135 4.320 0.000 0.000 0.219 328 A C 2.107 179.636 177.584 -0.091 0.000 1.169 328 A CA 1.706 53.658 52.037 -0.141 0.000 0.635 328 A CB -0.484 18.479 19.000 -0.062 0.000 0.810 328 A HN 0.700 nan 8.150 nan 0.000 0.446 329 Q N -1.733 118.057 119.800 -0.018 0.000 2.137 329 Q HA -0.111 4.229 4.340 0.000 0.000 0.198 329 Q C 2.149 178.164 176.000 0.024 0.000 0.960 329 Q CA 1.112 56.922 55.803 0.013 0.000 0.847 329 Q CB -0.306 28.464 28.738 0.053 0.000 0.915 329 Q HN 0.867 nan 8.270 nan 0.000 0.448 330 H N 0.691 119.745 119.070 -0.026 0.000 2.353 330 H HA -0.120 4.436 4.556 0.000 0.000 0.300 330 H C 2.057 177.373 175.328 -0.020 0.000 1.090 330 H CA 1.257 57.322 56.048 0.029 0.000 1.327 330 H CB 0.194 30.044 29.762 0.147 0.000 1.383 330 H HN 0.196 nan 8.280 nan 0.000 0.508 331 L N 1.298 122.458 121.223 -0.104 0.000 2.017 331 L HA -0.064 4.276 4.340 0.000 0.000 0.208 331 L C 2.781 179.516 176.870 -0.224 0.000 1.073 331 L CA 2.029 56.715 54.840 -0.256 0.000 0.745 331 L CB -1.332 40.428 42.059 -0.499 0.000 0.894 331 L HN 0.300 nan 8.230 nan 0.000 0.432 332 A N -0.401 122.323 122.820 -0.160 0.000 1.917 332 A HA -0.290 4.030 4.320 0.000 0.000 0.219 332 A C 2.200 179.725 177.584 -0.099 0.000 1.182 332 A CA 2.126 54.098 52.037 -0.108 0.000 0.633 332 A CB -0.923 18.037 19.000 -0.067 0.000 0.819 332 A HN 0.662 nan 8.150 nan 0.000 0.448 333 N N -0.611 118.021 118.700 -0.115 0.000 2.104 333 N HA -0.150 4.590 4.740 0.000 0.000 0.190 333 N C 1.951 177.392 175.510 -0.115 0.000 1.024 333 N CA 1.415 54.400 53.050 -0.110 0.000 0.853 333 N CB -0.277 38.126 38.487 -0.140 0.000 1.008 333 N HN 0.524 nan 8.380 nan 0.000 0.424 334 R N 0.661 121.063 120.500 -0.163 0.000 2.096 334 R HA 0.031 4.371 4.340 0.000 0.000 0.235 334 R C 1.678 177.946 176.300 -0.054 0.000 1.127 334 R CA 0.688 56.721 56.100 -0.110 0.000 0.968 334 R CB -0.146 30.070 30.300 -0.139 0.000 0.861 334 R HN 0.220 nan 8.270 nan 0.000 0.440 335 L N 0.156 121.332 121.223 -0.079 0.000 2.660 335 L HA 0.162 4.502 4.340 0.000 0.000 0.238 335 L C 0.821 177.683 176.870 -0.012 0.000 1.161 335 L CA 0.331 55.155 54.840 -0.027 0.000 0.937 335 L CB -0.125 41.908 42.059 -0.043 0.000 1.122 335 L HN 0.479 nan 8.230 nan 0.000 0.435 336 G N 0.308 109.097 108.800 -0.019 0.000 2.136 336 G HA2 -0.239 3.722 3.960 0.000 0.000 0.242 336 G HA3 -0.239 3.722 3.960 0.000 0.000 0.242 336 G C 0.081 174.972 174.900 -0.014 0.000 0.989 336 G CA 0.005 45.099 45.100 -0.011 0.000 0.682 336 G HN 0.172 nan 8.290 nan 0.000 0.522 337 V N 1.597 121.496 119.914 -0.025 0.000 2.250 337 V HA 0.335 4.455 4.120 0.000 0.000 0.268 337 V C -1.840 174.241 176.094 -0.022 0.000 1.043 337 V CA -1.697 60.591 62.300 -0.020 0.000 0.814 337 V CB 1.324 33.135 31.823 -0.020 0.000 1.072 337 V HN 0.131 nan 8.190 nan 0.000 0.451 338 P HA 0.067 nan 4.420 nan 0.000 0.255 338 P C -0.085 177.210 177.300 -0.008 0.000 1.161 338 P CA 0.975 64.068 63.100 -0.013 0.000 0.768 338 P CB 0.160 31.857 31.700 -0.005 0.000 0.746 339 T N 3.120 117.669 114.554 -0.008 0.000 2.916 339 T HA 0.264 4.614 4.350 0.000 0.000 0.305 339 T C -0.600 174.111 174.700 0.017 0.000 1.119 339 T CA -0.915 61.187 62.100 0.003 0.000 1.008 339 T CB 1.693 70.559 68.868 -0.003 0.000 1.129 339 T HN 0.209 nan 8.240 nan 0.000 0.480 340 K N 2.456 122.873 120.400 0.028 0.000 2.322 340 K HA 0.418 4.738 4.320 0.000 0.000 0.283 340 K C -0.788 175.849 176.600 0.061 0.000 1.042 340 K CA -0.325 55.988 56.287 0.043 0.000 0.958 340 K CB 0.471 32.996 32.500 0.042 0.000 0.984 340 K HN 0.357 nan 8.250 nan 0.000 0.473 341 V N 5.143 125.106 119.914 0.082 0.000 2.333 341 V HA 0.053 4.173 4.120 0.000 0.000 0.274 341 V C -0.241 175.924 176.094 0.118 0.000 1.028 341 V CA -0.930 61.437 62.300 0.113 0.000 0.851 341 V CB 0.959 32.878 31.823 0.160 0.000 1.000 341 V HN 0.791 nan 8.190 nan 0.000 0.456 342 D N 4.310 124.783 120.400 0.121 0.000 2.449 342 D HA 0.089 4.729 4.640 0.000 0.000 0.236 342 D C 0.340 176.746 176.300 0.176 0.000 1.149 342 D CA 0.245 54.328 54.000 0.140 0.000 0.878 342 D CB 0.740 41.623 40.800 0.137 0.000 1.198 342 D HN 0.319 nan 8.370 nan 0.000 0.446 343 K N 1.592 122.114 120.400 0.204 0.000 2.205 343 K HA 0.138 4.458 4.320 0.000 0.000 0.279 343 K C -0.302 176.480 176.600 0.302 0.000 1.027 343 K CA -0.543 55.873 56.287 0.214 0.000 0.932 343 K CB 0.819 33.416 32.500 0.162 0.000 1.032 343 K HN 0.454 nan 8.250 nan 0.000 0.466 344 Y N 2.520 122.912 120.300 0.153 0.000 2.313 344 Y HA 0.204 4.754 4.550 0.000 0.000 0.332 344 Y C -1.083 174.896 175.900 0.133 0.000 1.071 344 Y CA -0.333 57.881 58.100 0.190 0.000 1.169 344 Y CB 0.547 39.103 38.460 0.160 0.000 1.192 344 Y HN 0.414 nan 8.280 nan 0.000 0.487 345 Y N 6.853 126.734 120.300 -0.699 0.000 2.468 345 Y HA 0.486 5.036 4.550 -0.000 0.000 0.342 345 Y C -2.088 173.215 175.900 -0.995 0.000 1.021 345 Y CA -2.576 55.130 58.100 -0.656 0.000 1.079 345 Y CB 1.438 39.680 38.460 -0.364 0.000 1.226 345 Y HN 0.550 nan 8.280 nan 0.000 0.460 346 P HA 0.096 nan 4.420 nan 0.000 0.276 346 P C 0.553 177.712 177.300 -0.235 0.000 1.252 346 P CA -0.231 62.615 63.100 -0.423 0.000 0.802 346 P CB 1.180 32.615 31.700 -0.441 0.000 1.035 347 T N -1.912 112.562 114.554 -0.132 0.000 2.904 347 T HA -0.086 4.264 4.350 0.000 0.000 0.267 347 T C 1.375 176.044 174.700 -0.052 0.000 1.059 347 T CA 0.973 63.046 62.100 -0.045 0.000 1.137 347 T CB -0.525 68.356 68.868 0.021 0.000 0.879 347 T HN 0.342 nan 8.240 nan 0.000 0.467 348 I N -0.614 119.915 120.570 -0.069 0.000 4.556 348 I HA -0.229 3.941 4.170 0.000 0.000 0.051 348 I C 0.327 176.414 176.117 -0.049 0.000 0.616 348 I CA 1.589 62.854 61.300 -0.057 0.000 0.936 348 I CB -2.252 35.716 38.000 -0.052 0.000 0.846 348 I HN 0.573 nan 8.210 nan 0.000 0.161 349 V N -2.120 117.768 119.914 -0.042 0.000 3.048 349 V HA 0.606 4.726 4.120 0.000 0.000 0.303 349 V C -0.289 175.788 176.094 -0.029 0.000 1.214 349 V CA -1.109 61.163 62.300 -0.047 0.000 0.984 349 V CB 2.061 33.853 31.823 -0.051 0.000 1.054 349 V HN 0.313 nan 8.190 nan 0.000 0.430 350 C N 2.881 122.155 119.300 -0.043 0.000 2.394 350 C HA 0.428 4.888 4.460 0.000 0.000 0.362 350 C C 2.106 177.085 174.990 -0.017 0.000 1.268 350 C CA 0.302 59.309 59.018 -0.018 0.000 1.828 350 C CB 0.444 28.156 27.740 -0.046 0.000 2.442 350 C HN 1.124 nan 8.230 nan 0.000 0.549 351 V N 3.146 123.060 119.914 0.000 0.000 2.867 351 V HA -0.083 4.037 4.120 0.000 0.000 0.260 351 V C 2.005 178.116 176.094 0.028 0.000 1.099 351 V CA 2.167 64.467 62.300 -0.000 0.000 1.122 351 V CB -1.089 30.723 31.823 -0.019 0.000 0.708 351 V HN 0.924 nan 8.190 nan 0.000 0.490 352 A N 0.138 122.981 122.820 0.039 0.000 2.209 352 A HA -0.091 4.229 4.320 0.000 0.000 0.212 352 A C 1.704 179.384 177.584 0.160 0.000 1.158 352 A CA 1.377 53.469 52.037 0.092 0.000 0.742 352 A CB -0.643 18.407 19.000 0.083 0.000 0.790 352 A HN 0.561 nan 8.150 nan 0.000 0.472 353 D N 0.123 120.541 120.400 0.030 0.000 2.269 353 D HA -0.060 4.580 4.640 0.000 0.000 0.208 353 D C 0.603 176.908 176.300 0.008 0.000 0.963 353 D CA 0.562 54.498 54.000 -0.106 0.000 0.864 353 D CB -0.154 40.545 40.800 -0.168 0.000 0.936 353 D HN 0.362 nan 8.370 nan 0.000 0.505 354 N N 0.910 119.666 118.700 0.093 0.000 2.408 354 N HA 0.047 4.787 4.740 0.000 0.000 0.257 354 N C -1.861 173.768 175.510 0.199 0.000 1.064 354 N CA -1.649 51.489 53.050 0.146 0.000 0.952 354 N CB 1.712 40.269 38.487 0.117 0.000 1.093 354 N HN -0.106 nan 8.380 nan 0.000 0.490 355 P HA -0.098 nan 4.420 nan 0.000 0.222 355 P C 0.364 177.592 177.300 -0.119 0.000 1.147 355 P CA 1.056 64.167 63.100 0.018 0.000 0.790 355 P CB -0.028 31.619 31.700 -0.088 0.000 0.780 356 Y N -0.206 120.124 120.300 0.050 0.000 2.519 356 Y HA 0.119 4.669 4.550 0.000 0.000 0.311 356 Y C 1.507 177.419 175.900 0.019 0.000 1.207 356 Y CA 0.023 58.139 58.100 0.027 0.000 1.289 356 Y CB -0.535 37.936 38.460 0.020 0.000 1.059 356 Y HN 0.032 nan 8.280 nan 0.000 0.507 357 E N 0.000 120.269 120.200 0.115 0.000 2.725 357 E HA 0.000 4.350 4.350 0.000 0.000 0.291 357 E CA 0.000 56.444 56.400 0.074 0.000 0.976 357 E CB 0.000 29.739 29.700 0.064 0.000 0.812 357 E HN 0.000 nan 8.360 nan 0.000 0.440