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 3k8z_1_E DATA FIRST_RESID 17 DATA SEQUENCE VLKSTQTVIH KALEKLGYPE EVYELLKEPM RLLTVKIPVR MDDGSVKIFT DATA SEQUENCE GYRAHNDSVG PTKGGIRFHP NVTEKEVKAL SIWMSLKCGI IDLPYGGGKG DATA SEQUENCE GIVCDPRDMS FRELERLSRG YVRAISQIVG PTKDVPAPDV FTNSQIMAWM DATA SEQUENCE MDEYSRIDEF NSPGFITGKP LVLGGSHGRE SATAKGVTIC IKEAAKKRGI DATA SEQUENCE DIKGARVVVQ GFGNAGSYLA KFMHDAGAKV VGISDAYGGL YDPEGLDIDY DATA SEQUENCE LLDRXXXXXX XXXXXXXXXT NQELLELDCD ILVPAAIENQ ITEENAHNIR DATA SEQUENCE AKIVVEAANG PTTLEGTKIL SDRDILLVPD VLASAGGVTV SYFEWVQNNQ DATA SEQUENCE GFYWSEEEVE EKLEKMMVKS FNNIYEMANN RRIDMRLAAY MVGVRKMAEA DATA SEQUENCE SRFRGWI 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 17 V HA 0.000 nan 4.120 nan 0.000 0.244 17 V C 0.000 176.121 176.094 0.045 0.000 1.182 17 V CA 0.000 62.322 62.300 0.036 0.000 1.235 17 V CB 0.000 31.834 31.823 0.019 0.000 1.184 18 L N 0.596 121.836 121.223 0.028 0.000 2.609 18 L HA 0.551 4.893 4.340 0.004 0.000 0.230 18 L C 2.115 178.994 176.870 0.016 0.000 1.064 18 L CA 1.927 56.780 54.840 0.022 0.000 0.873 18 L CB -0.384 41.673 42.059 -0.004 0.000 1.139 18 L HN 0.390 nan 8.230 nan 0.000 0.490 19 K N -0.516 119.895 120.400 0.018 0.000 2.211 19 K HA -0.078 4.244 4.320 0.004 0.000 0.203 19 K C 2.183 178.796 176.600 0.021 0.000 1.050 19 K CA 1.261 57.559 56.287 0.018 0.000 0.945 19 K CB -0.209 32.298 32.500 0.011 0.000 0.732 19 K HN 0.352 nan 8.250 nan 0.000 0.451 20 S N 0.535 116.259 115.700 0.040 0.000 2.368 20 S HA -0.144 4.328 4.470 0.004 0.000 0.225 20 S C 1.869 176.495 174.600 0.043 0.000 1.030 20 S CA 1.818 60.055 58.200 0.062 0.000 0.999 20 S CB -0.294 62.969 63.200 0.105 0.000 0.844 20 S HN 0.298 nan 8.310 nan 0.000 0.459 21 T N 2.146 116.718 114.554 0.030 0.000 2.746 21 T HA -0.096 4.256 4.350 0.004 0.000 0.267 21 T C 1.906 176.470 174.700 -0.227 0.000 1.039 21 T CA 1.471 63.456 62.100 -0.191 0.000 1.142 21 T CB -0.348 68.382 68.868 -0.230 0.000 0.866 21 T HN 0.552 nan 8.240 nan 0.000 0.444 22 Q N 0.391 120.148 119.800 -0.071 0.000 2.167 22 Q HA -0.058 4.284 4.340 0.004 0.000 0.202 22 Q C 2.595 178.670 176.000 0.125 0.000 0.970 22 Q CA 1.313 57.153 55.803 0.062 0.000 0.855 22 Q CB -0.385 28.427 28.738 0.124 0.000 0.911 22 Q HN 0.438 nan 8.270 nan 0.000 0.438 23 T N 0.698 115.263 114.554 0.019 0.000 2.708 23 T HA -0.136 4.217 4.350 0.004 0.000 0.266 23 T C 2.055 176.747 174.700 -0.013 0.000 1.037 23 T CA 1.334 63.428 62.100 -0.009 0.000 1.146 23 T CB -0.292 68.566 68.868 -0.016 0.000 0.865 23 T HN 0.047 nan 8.240 nan 0.000 0.435 24 V N 1.923 121.772 119.914 -0.109 0.000 2.287 24 V HA -0.163 3.959 4.120 0.004 0.000 0.248 24 V C 2.529 178.500 176.094 -0.206 0.000 1.053 24 V CA 1.314 63.467 62.300 -0.246 0.000 1.027 24 V CB -0.606 30.845 31.823 -0.619 0.000 0.646 24 V HN 0.426 nan 8.190 nan 0.000 0.447 25 I N -0.286 120.171 120.570 -0.189 0.000 2.194 25 I HA -0.276 3.896 4.170 0.004 0.000 0.246 25 I C 2.412 178.589 176.117 0.099 0.000 1.093 25 I CA 2.067 63.326 61.300 -0.068 0.000 1.355 25 I CB -1.537 36.442 38.000 -0.035 0.000 1.046 25 I HN 0.505 nan 8.210 nan 0.000 0.413 26 H N 1.577 120.680 119.070 0.055 0.000 2.299 26 H HA -0.181 4.378 4.556 0.004 0.000 0.302 26 H C 2.312 177.593 175.328 -0.078 0.000 1.078 26 H CA 2.097 58.079 56.048 -0.110 0.000 1.323 26 H CB 0.160 29.620 29.762 -0.503 0.000 1.381 26 H HN 0.216 nan 8.280 nan 0.000 0.498 27 K N 0.257 120.700 120.400 0.072 0.000 2.020 27 K HA -0.175 4.147 4.320 0.004 0.000 0.212 27 K C 2.367 178.974 176.600 0.012 0.000 1.050 27 K CA 1.597 57.913 56.287 0.048 0.000 0.929 27 K CB -0.219 32.325 32.500 0.074 0.000 0.714 27 K HN 0.281 nan 8.250 nan 0.000 0.443 28 A N 1.021 123.861 122.820 0.033 0.000 1.877 28 A HA -0.154 4.169 4.320 0.004 0.000 0.216 28 A C 2.164 179.776 177.584 0.048 0.000 1.186 28 A CA 1.536 53.610 52.037 0.061 0.000 0.620 28 A CB -0.683 18.366 19.000 0.083 0.000 0.822 28 A HN 0.333 nan 8.150 nan 0.000 0.443 29 L N -1.012 120.229 121.223 0.029 0.000 2.017 29 L HA -0.217 4.125 4.340 0.004 0.000 0.208 29 L C 2.630 179.512 176.870 0.020 0.000 1.073 29 L CA 1.751 56.645 54.840 0.089 0.000 0.745 29 L CB -0.563 41.525 42.059 0.048 0.000 0.894 29 L HN 0.512 nan 8.230 nan 0.000 0.432 30 E N 0.688 120.808 120.200 -0.133 0.000 2.068 30 E HA -0.277 4.076 4.350 0.004 0.000 0.207 30 E C 2.153 178.711 176.600 -0.070 0.000 1.032 30 E CA 1.724 58.032 56.400 -0.152 0.000 0.839 30 E CB 0.006 29.599 29.700 -0.179 0.000 0.758 30 E HN 0.102 nan 8.360 nan 0.000 0.457 31 K N -0.375 120.001 120.400 -0.039 0.000 2.147 31 K HA -0.096 4.226 4.320 0.004 0.000 0.205 31 K C 1.921 178.489 176.600 -0.053 0.000 1.049 31 K CA 0.583 56.850 56.287 -0.033 0.000 0.936 31 K CB -0.288 32.206 32.500 -0.009 0.000 0.722 31 K HN 0.233 nan 8.250 nan 0.000 0.446 32 L N 0.005 121.201 121.223 -0.044 0.000 2.275 32 L HA -0.037 4.305 4.340 0.004 0.000 0.215 32 L C 1.293 178.004 176.870 -0.265 0.000 1.119 32 L CA 1.741 56.508 54.840 -0.122 0.000 0.790 32 L CB -1.137 40.904 42.059 -0.030 0.000 0.919 32 L HN 0.514 nan 8.230 nan 0.000 0.443 33 G N -2.417 106.270 108.800 -0.188 0.000 2.130 33 G HA2 -0.297 3.665 3.960 0.004 0.000 0.216 33 G HA3 -0.297 3.665 3.960 0.004 0.000 0.216 33 G C -0.058 174.714 174.900 -0.214 0.000 0.999 33 G CA -0.264 44.722 45.100 -0.190 0.000 0.686 33 G HN 0.230 nan 8.290 nan 0.000 0.515 34 Y N 0.682 120.945 120.300 -0.062 0.000 2.336 34 Y HA 0.475 5.027 4.550 0.003 0.000 0.331 34 Y C -1.198 174.669 175.900 -0.054 0.000 1.211 34 Y CA -1.813 56.254 58.100 -0.055 0.000 1.346 34 Y CB 0.444 38.874 38.460 -0.049 0.000 1.271 34 Y HN 0.053 nan 8.280 nan 0.000 0.538 35 P HA 0.026 nan 4.420 nan 0.000 0.272 35 P C 0.414 177.761 177.300 0.080 0.000 1.240 35 P CA -0.194 62.952 63.100 0.077 0.000 0.791 35 P CB 0.834 32.575 31.700 0.070 0.000 0.978 36 E N 1.145 121.385 120.200 0.068 0.000 2.209 36 E HA -0.248 4.104 4.350 0.004 0.000 0.196 36 E C 1.613 178.302 176.600 0.150 0.000 0.993 36 E CA 1.680 58.145 56.400 0.108 0.000 0.819 36 E CB -0.371 29.393 29.700 0.107 0.000 0.745 36 E HN 0.615 nan 8.360 nan 0.000 0.477 37 E N -0.537 119.721 120.200 0.097 0.000 2.153 37 E HA -0.162 4.191 4.350 0.004 0.000 0.194 37 E C 1.967 178.598 176.600 0.051 0.000 0.988 37 E CA 1.443 57.887 56.400 0.073 0.000 0.811 37 E CB -0.279 29.451 29.700 0.051 0.000 0.746 37 E HN 0.165 nan 8.360 nan 0.000 0.466 38 V N 0.886 120.825 119.914 0.042 0.000 2.358 38 V HA -0.273 3.849 4.120 0.004 0.000 0.246 38 V C 2.282 178.367 176.094 -0.015 0.000 1.047 38 V CA 2.005 64.287 62.300 -0.030 0.000 1.035 38 V CB -0.898 30.849 31.823 -0.128 0.000 0.658 38 V HN 0.359 nan 8.190 nan 0.000 0.452 39 Y N 1.491 121.762 120.300 -0.048 0.000 2.128 39 Y HA -0.244 4.308 4.550 0.004 0.000 0.284 39 Y C 2.595 178.495 175.900 -0.001 0.000 1.154 39 Y CA 2.035 60.122 58.100 -0.022 0.000 1.149 39 Y CB -0.249 38.234 38.460 0.039 0.000 0.976 39 Y HN 0.233 nan 8.280 nan 0.000 0.505 40 E N 0.313 120.474 120.200 -0.066 0.000 2.130 40 E HA -0.232 4.120 4.350 0.004 0.000 0.196 40 E C 2.197 178.681 176.600 -0.193 0.000 0.998 40 E CA 1.444 57.754 56.400 -0.151 0.000 0.806 40 E CB -0.757 28.955 29.700 0.020 0.000 0.738 40 E HN 0.542 nan 8.360 nan 0.000 0.459 41 L N 0.417 121.568 121.223 -0.121 0.000 2.056 41 L HA -0.102 4.240 4.340 0.004 0.000 0.207 41 L C 2.128 178.923 176.870 -0.125 0.000 1.078 41 L CA 1.531 56.320 54.840 -0.084 0.000 0.749 41 L CB -0.345 41.704 42.059 -0.017 0.000 0.901 41 L HN 0.048 nan 8.230 nan 0.000 0.433 42 L N -0.475 120.637 121.223 -0.185 0.000 2.558 42 L HA -0.019 4.323 4.340 0.004 0.000 0.225 42 L C 2.307 179.022 176.870 -0.259 0.000 1.128 42 L CA 0.592 55.324 54.840 -0.180 0.000 0.868 42 L CB -0.496 41.469 42.059 -0.157 0.000 1.006 42 L HN 0.362 nan 8.230 nan 0.000 0.454 43 K N -0.189 119.958 120.400 -0.421 0.000 2.283 43 K HA 0.030 4.353 4.320 0.004 0.000 0.202 43 K C 0.457 176.911 176.600 -0.244 0.000 1.048 43 K CA 0.821 56.831 56.287 -0.463 0.000 0.948 43 K CB 0.220 32.243 32.500 -0.796 0.000 0.742 43 K HN 0.210 nan 8.250 nan 0.000 0.458 44 E N 0.849 120.937 120.200 -0.186 0.000 2.369 44 E HA 0.324 4.677 4.350 0.004 0.000 0.270 44 E C -2.791 173.759 176.600 -0.084 0.000 0.909 44 E CA -2.819 53.511 56.400 -0.118 0.000 0.775 44 E CB 2.157 31.797 29.700 -0.100 0.000 1.270 44 E HN -0.103 nan 8.360 nan 0.000 0.445 45 P HA 0.113 nan 4.420 nan 0.000 0.267 45 P C 0.471 177.754 177.300 -0.028 0.000 1.205 45 P CA 0.343 63.427 63.100 -0.026 0.000 0.765 45 P CB 0.384 32.072 31.700 -0.018 0.000 0.828 46 M N 1.573 121.168 119.600 -0.008 0.000 2.632 46 M HA -0.074 4.409 4.480 0.004 0.000 0.256 46 M C 0.894 177.174 176.300 -0.034 0.000 1.080 46 M CA 1.355 56.635 55.300 -0.034 0.000 1.084 46 M CB -0.128 32.447 32.600 -0.042 0.000 1.439 46 M HN 0.308 nan 8.290 nan 0.000 0.509 47 R N 0.806 121.297 120.500 -0.016 0.000 2.508 47 R HA 0.446 4.788 4.340 0.004 0.000 0.283 47 R C -2.256 173.973 176.300 -0.119 0.000 1.120 47 R CA -0.509 55.560 56.100 -0.053 0.000 0.958 47 R CB 1.573 31.875 30.300 0.004 0.000 1.215 47 R HN 0.074 nan 8.270 nan 0.000 0.427 48 L N 5.262 126.425 121.223 -0.100 0.000 2.376 48 L HA 0.544 4.886 4.340 0.004 0.000 0.275 48 L C -1.926 174.904 176.870 -0.066 0.000 0.987 48 L CA -0.734 54.056 54.840 -0.083 0.000 0.828 48 L CB 1.736 43.775 42.059 -0.033 0.000 1.249 48 L HN 0.631 nan 8.230 nan 0.000 0.409 49 L N 4.840 126.019 121.223 -0.074 0.000 2.298 49 L HA 0.711 5.053 4.340 0.004 0.000 0.284 49 L C -0.342 176.549 176.870 0.034 0.000 1.013 49 L CA 0.181 54.996 54.840 -0.042 0.000 0.824 49 L CB 1.617 43.620 42.059 -0.093 0.000 1.221 49 L HN 0.789 nan 8.230 nan 0.000 0.418 50 T N 4.577 119.165 114.554 0.055 0.000 2.797 50 T HA 0.776 5.128 4.350 0.004 0.000 0.279 50 T C -0.599 174.073 174.700 -0.048 0.000 0.991 50 T CA -0.222 61.911 62.100 0.054 0.000 0.979 50 T CB 1.123 70.120 68.868 0.215 0.000 0.943 50 T HN 0.738 nan 8.240 nan 0.000 0.444 51 V N 1.295 121.137 119.914 -0.120 0.000 2.962 51 V HA 0.805 4.928 4.120 0.004 0.000 0.313 51 V C -1.108 174.930 176.094 -0.093 0.000 1.099 51 V CA -1.248 60.995 62.300 -0.095 0.000 0.971 51 V CB 2.168 33.929 31.823 -0.103 0.000 1.028 51 V HN 0.801 nan 8.190 nan 0.000 0.430 52 K N 3.403 123.769 120.400 -0.056 0.000 2.265 52 K HA 0.655 4.977 4.320 0.004 0.000 0.267 52 K C -1.098 175.498 176.600 -0.006 0.000 0.994 52 K CA -0.264 56.002 56.287 -0.036 0.000 0.860 52 K CB 1.979 34.457 32.500 -0.037 0.000 1.099 52 K HN 0.788 nan 8.250 nan 0.000 0.448 53 I N 4.966 125.560 120.570 0.040 0.000 2.382 53 I HA 0.224 4.396 4.170 0.004 0.000 0.285 53 I C -2.316 173.872 176.117 0.117 0.000 1.007 53 I CA -2.360 58.983 61.300 0.072 0.000 1.142 53 I CB 1.756 39.813 38.000 0.095 0.000 1.289 53 I HN 0.147 nan 8.210 nan 0.000 0.453 54 P HA 0.182 nan 4.420 nan 0.000 0.276 54 P C -0.758 176.598 177.300 0.092 0.000 1.243 54 P CA -0.133 63.000 63.100 0.056 0.000 0.768 54 P CB 0.980 32.688 31.700 0.013 0.000 0.856 55 V N 5.423 125.429 119.914 0.153 0.000 2.540 55 V HA 0.355 4.477 4.120 0.004 0.000 0.302 55 V C 0.491 176.641 176.094 0.094 0.000 1.035 55 V CA -0.826 61.561 62.300 0.144 0.000 0.873 55 V CB 1.929 33.916 31.823 0.274 0.000 0.992 55 V HN 0.413 nan 8.190 nan 0.000 0.428 56 R N 4.885 125.407 120.500 0.038 0.000 2.296 56 R HA 0.410 4.752 4.340 0.004 0.000 0.323 56 R C -0.288 176.029 176.300 0.029 0.000 1.067 56 R CA -0.326 55.786 56.100 0.020 0.000 0.946 56 R CB 0.440 30.738 30.300 -0.002 0.000 0.991 56 R HN 0.510 nan 8.270 nan 0.000 0.448 57 M N 1.782 121.404 119.600 0.036 0.000 2.291 57 M HA 0.083 4.565 4.480 0.004 0.000 0.324 57 M C 0.883 177.194 176.300 0.020 0.000 1.148 57 M CA -0.313 55.011 55.300 0.040 0.000 1.104 57 M CB 0.834 33.462 32.600 0.047 0.000 1.483 57 M HN 0.448 nan 8.290 nan 0.000 0.467 58 D N 1.197 121.610 120.400 0.021 0.000 2.178 58 D HA -0.154 4.489 4.640 0.004 0.000 0.201 58 D C 1.019 177.325 176.300 0.011 0.000 0.980 58 D CA 1.304 55.312 54.000 0.015 0.000 0.842 58 D CB -0.211 40.601 40.800 0.020 0.000 0.948 58 D HN 0.634 nan 8.370 nan 0.000 0.472 59 D N -0.710 119.696 120.400 0.011 0.000 2.371 59 D HA 0.053 4.695 4.640 0.004 0.000 0.234 59 D C 1.572 177.873 176.300 0.002 0.000 1.049 59 D CA 0.883 54.886 54.000 0.006 0.000 0.907 59 D CB -0.188 40.615 40.800 0.005 0.000 0.891 59 D HN 0.246 nan 8.370 nan 0.000 0.531 60 G N -0.172 108.629 108.800 0.002 0.000 2.241 60 G HA2 -0.315 3.647 3.960 0.004 0.000 0.244 60 G HA3 -0.315 3.647 3.960 0.004 0.000 0.244 60 G C 0.591 175.488 174.900 -0.005 0.000 0.998 60 G CA 0.481 45.580 45.100 -0.002 0.000 0.621 60 G HN 0.864 nan 8.290 nan 0.000 0.519 61 S N -0.777 114.920 115.700 -0.006 0.000 2.626 61 S HA 0.662 5.134 4.470 0.004 0.000 0.257 61 S C 0.080 174.673 174.600 -0.012 0.000 1.288 61 S CA 0.222 58.414 58.200 -0.013 0.000 0.980 61 S CB 2.026 65.214 63.200 -0.020 0.000 0.975 61 S HN 1.196 nan 8.310 nan 0.000 0.577 62 V N 1.083 120.981 119.914 -0.026 0.000 2.525 62 V HA 0.550 4.672 4.120 0.004 0.000 0.299 62 V C -0.310 175.742 176.094 -0.070 0.000 1.034 62 V CA -0.721 61.563 62.300 -0.027 0.000 0.863 62 V CB 1.507 33.316 31.823 -0.024 0.000 0.999 62 V HN 0.972 nan 8.190 nan 0.000 0.423 63 K N 4.792 125.136 120.400 -0.094 0.000 2.221 63 K HA 0.634 4.956 4.320 0.004 0.000 0.258 63 K C -1.076 175.313 176.600 -0.352 0.000 0.944 63 K CA -0.711 55.403 56.287 -0.289 0.000 0.823 63 K CB 1.363 33.587 32.500 -0.460 0.000 1.113 63 K HN 0.515 nan 8.250 nan 0.000 0.431 64 I N 5.745 126.093 120.570 -0.369 0.000 2.306 64 I HA 0.220 4.392 4.170 0.004 0.000 0.288 64 I C -0.541 175.377 176.117 -0.332 0.000 1.036 64 I CA -0.357 60.803 61.300 -0.233 0.000 1.221 64 I CB -0.110 37.811 38.000 -0.132 0.000 1.385 64 I HN 0.510 nan 8.210 nan 0.000 0.472 65 F N 3.743 123.648 119.950 -0.075 0.000 2.385 65 F HA 0.330 4.859 4.527 0.004 0.000 0.336 65 F C 1.129 176.861 175.800 -0.113 0.000 1.100 65 F CA -0.385 57.558 58.000 -0.095 0.000 1.116 65 F CB 1.148 40.074 39.000 -0.124 0.000 1.166 65 F HN 0.281 nan 8.300 nan 0.000 0.511 66 T N 2.099 116.667 114.554 0.023 0.000 2.767 66 T HA 0.576 4.928 4.350 0.004 0.000 0.288 66 T C 0.268 174.802 174.700 -0.276 0.000 0.963 66 T CA -0.646 61.367 62.100 -0.146 0.000 1.019 66 T CB 1.020 69.784 68.868 -0.174 0.000 0.923 66 T HN 0.834 nan 8.240 nan 0.000 0.468 67 G N 1.914 110.518 108.800 -0.327 0.000 2.481 67 G HA2 0.684 4.646 3.960 0.004 0.000 0.315 67 G HA3 0.684 4.646 3.960 0.004 0.000 0.315 67 G C -1.857 172.781 174.900 -0.437 0.000 1.231 67 G CA -0.679 44.294 45.100 -0.212 0.000 0.968 67 G HN 0.601 nan 8.290 nan 0.000 0.482 68 Y N -0.331 120.111 120.300 0.237 0.000 2.477 68 Y HA 0.761 5.313 4.550 0.003 0.000 0.347 68 Y C 0.159 176.173 175.900 0.191 0.000 0.981 68 Y CA -1.171 57.016 58.100 0.145 0.000 1.033 68 Y CB 2.761 41.278 38.460 0.095 0.000 1.245 68 Y HN 0.550 nan 8.280 nan 0.000 0.455 69 R N 1.721 122.354 120.500 0.222 0.000 2.502 69 R HA 0.861 5.203 4.340 0.004 0.000 0.300 69 R C -1.789 174.512 176.300 0.002 0.000 0.984 69 R CA -0.675 55.512 56.100 0.145 0.000 0.882 69 R CB 1.258 31.603 30.300 0.074 0.000 1.180 69 R HN 0.824 nan 8.270 nan 0.000 0.444 70 A N 4.142 126.983 122.820 0.036 0.000 2.331 70 A HA 0.486 4.808 4.320 0.004 0.000 0.320 70 A C -1.175 176.452 177.584 0.072 0.000 1.138 70 A CA -0.672 51.352 52.037 -0.021 0.000 0.790 70 A CB 0.535 19.546 19.000 0.019 0.000 1.206 70 A HN 0.931 nan 8.150 nan 0.000 0.470 71 H N 2.632 121.715 119.070 0.023 0.000 2.661 71 H HA 0.127 4.685 4.556 0.004 0.000 0.290 71 H C 0.946 176.277 175.328 0.006 0.000 1.082 71 H CA -0.631 55.425 56.048 0.013 0.000 1.234 71 H CB 1.158 30.931 29.762 0.018 0.000 1.387 71 H HN 0.880 nan 8.280 nan 0.000 0.476 72 N N 2.217 120.986 118.700 0.114 0.000 2.013 72 N HA -0.170 4.572 4.740 0.004 0.000 0.195 72 N C -0.041 175.512 175.510 0.072 0.000 1.051 72 N CA 1.531 54.612 53.050 0.052 0.000 0.851 72 N CB 0.420 38.915 38.487 0.013 0.000 1.044 72 N HN 0.626 nan 8.380 nan 0.000 0.422 73 D N -2.132 118.323 120.400 0.091 0.000 2.837 73 D HA 0.159 4.801 4.640 0.004 0.000 0.220 73 D C -1.155 175.245 176.300 0.166 0.000 1.236 73 D CA -0.267 53.824 54.000 0.151 0.000 0.838 73 D CB 1.758 42.626 40.800 0.114 0.000 1.647 73 D HN 0.087 nan 8.370 nan 0.000 0.486 74 S N 1.639 117.530 115.700 0.319 0.000 2.572 74 S HA 0.053 4.525 4.470 0.004 0.000 0.228 74 S C 1.213 175.931 174.600 0.197 0.000 0.963 74 S CA -0.159 58.206 58.200 0.275 0.000 0.939 74 S CB -0.232 63.192 63.200 0.373 0.000 0.804 74 S HN 0.436 nan 8.310 nan 0.000 0.480 75 V N 0.550 120.494 119.914 0.051 0.000 3.016 75 V HA 0.585 4.707 4.120 0.004 0.000 0.344 75 V C 0.580 176.661 176.094 -0.022 0.000 1.457 75 V CA 0.432 62.672 62.300 -0.099 0.000 1.568 75 V CB -1.811 29.900 31.823 -0.187 0.000 1.224 75 V HN 0.399 nan 8.190 nan 0.000 0.450 76 G N 1.485 110.305 108.800 0.034 0.000 2.335 76 G HA2 0.178 4.140 3.960 0.004 0.000 0.592 76 G HA3 0.178 4.140 3.960 0.004 0.000 0.592 76 G C -3.448 171.484 174.900 0.054 0.000 1.442 76 G CA -0.539 44.595 45.100 0.055 0.000 0.976 76 G HN 0.343 nan 8.290 nan 0.000 0.652 77 P HA 0.284 nan 4.420 nan 0.000 0.266 77 P C 0.883 178.089 177.300 -0.156 0.000 1.195 77 P CA 0.329 63.409 63.100 -0.034 0.000 0.768 77 P CB 0.420 32.108 31.700 -0.019 0.000 0.838 78 T N -0.209 114.209 114.554 -0.228 0.000 2.868 78 T HA 0.507 4.859 4.350 0.004 0.000 0.292 78 T C -0.138 174.310 174.700 -0.420 0.000 1.028 78 T CA -0.425 61.523 62.100 -0.255 0.000 1.059 78 T CB 0.809 69.558 68.868 -0.198 0.000 0.991 78 T HN 0.343 nan 8.240 nan 0.000 0.531 79 K N -0.084 120.071 120.400 -0.407 0.000 2.550 79 K HA 0.657 4.979 4.320 0.004 0.000 0.252 79 K C -0.699 175.742 176.600 -0.266 0.000 0.943 79 K CA -0.002 55.957 56.287 -0.547 0.000 0.806 79 K CB 1.579 33.417 32.500 -1.102 0.000 1.289 79 K HN 1.307 nan 8.250 nan 0.000 0.435 80 G N 1.038 109.717 108.800 -0.202 0.000 2.376 80 G HA2 0.426 4.388 3.960 0.004 0.000 0.302 80 G HA3 0.426 4.388 3.960 0.004 0.000 0.302 80 G C -0.687 174.166 174.900 -0.078 0.000 1.586 80 G CA -0.359 44.681 45.100 -0.100 0.000 0.907 80 G HN 0.761 nan 8.290 nan 0.000 0.655 81 G N -1.147 107.615 108.800 -0.063 0.000 2.588 81 G HA2 0.631 4.593 3.960 0.004 0.000 0.281 81 G HA3 0.631 4.593 3.960 0.004 0.000 0.281 81 G C -0.233 174.647 174.900 -0.032 0.000 1.236 81 G CA -0.714 44.344 45.100 -0.070 0.000 0.969 81 G HN 0.803 nan 8.290 nan 0.000 0.504 82 I N 0.070 120.602 120.570 -0.062 0.000 2.436 82 I HA 0.378 4.550 4.170 0.004 0.000 0.289 82 I C -0.008 176.074 176.117 -0.058 0.000 1.010 82 I CA -0.791 60.490 61.300 -0.032 0.000 1.098 82 I CB 2.113 40.066 38.000 -0.080 0.000 1.266 82 I HN 0.572 nan 8.210 nan 0.000 0.434 83 R N 5.602 126.133 120.500 0.052 0.000 2.532 83 R HA 0.627 4.969 4.340 0.004 0.000 0.295 83 R C -1.564 174.978 176.300 0.404 0.000 0.968 83 R CA -0.557 55.596 56.100 0.090 0.000 0.916 83 R CB 1.480 31.795 30.300 0.024 0.000 1.124 83 R HN 0.419 nan 8.270 nan 0.000 0.463 84 F N 2.388 122.382 119.950 0.073 0.000 2.332 84 F HA 0.312 4.841 4.527 0.004 0.000 0.368 84 F C -0.128 175.853 175.800 0.302 0.000 1.110 84 F CA -0.881 57.194 58.000 0.126 0.000 1.087 84 F CB 1.188 40.242 39.000 0.089 0.000 1.235 84 F HN 0.675 nan 8.300 nan 0.000 0.470 85 H N 4.284 123.538 119.070 0.307 0.000 3.085 85 H HA 0.233 4.791 4.556 0.004 0.000 0.356 85 H C -2.370 173.075 175.328 0.195 0.000 1.178 85 H CA -1.516 54.699 56.048 0.279 0.000 1.214 85 H CB 2.722 32.581 29.762 0.162 0.000 1.881 85 H HN 0.094 nan 8.280 nan 0.000 0.538 86 P HA -0.104 nan 4.420 nan 0.000 0.219 86 P C 0.321 177.725 177.300 0.174 0.000 1.146 86 P CA 1.134 64.258 63.100 0.040 0.000 0.808 86 P CB 0.332 31.994 31.700 -0.065 0.000 0.779 87 N N -1.462 117.475 118.700 0.395 0.000 2.236 87 N HA 0.037 4.779 4.740 0.004 0.000 0.196 87 N C 0.110 175.755 175.510 0.225 0.000 1.114 87 N CA -0.073 53.165 53.050 0.313 0.000 0.859 87 N CB 0.019 38.699 38.487 0.321 0.000 0.982 87 N HN 0.038 nan 8.380 nan 0.000 0.493 88 V N 2.003 122.069 119.914 0.253 0.000 2.740 88 V HA 0.208 4.330 4.120 0.004 0.000 0.303 88 V C 0.281 176.463 176.094 0.147 0.000 1.054 88 V CA 0.304 62.703 62.300 0.165 0.000 1.106 88 V CB 0.673 32.620 31.823 0.206 0.000 0.957 88 V HN 0.443 nan 8.190 nan 0.000 0.486 89 T N 1.620 116.196 114.554 0.037 0.000 2.906 89 T HA 0.391 4.743 4.350 0.004 0.000 0.295 89 T C 0.741 175.236 174.700 -0.340 0.000 1.061 89 T CA 0.022 62.078 62.100 -0.073 0.000 1.000 89 T CB 1.627 70.467 68.868 -0.047 0.000 1.103 89 T HN 0.783 nan 8.240 nan 0.000 0.486 90 E N 1.189 120.957 120.200 -0.720 0.000 2.086 90 E HA -0.286 4.066 4.350 0.004 0.000 0.200 90 E C 1.857 178.242 176.600 -0.358 0.000 1.012 90 E CA 1.710 57.578 56.400 -0.885 0.000 0.812 90 E CB -0.082 29.192 29.700 -0.709 0.000 0.743 90 E HN 0.751 nan 8.360 nan 0.000 0.453 91 K N 0.538 120.809 120.400 -0.215 0.000 2.103 91 K HA -0.242 4.080 4.320 0.004 0.000 0.207 91 K C 2.165 178.718 176.600 -0.078 0.000 1.048 91 K CA 1.798 58.018 56.287 -0.112 0.000 0.930 91 K CB -0.096 32.363 32.500 -0.068 0.000 0.716 91 K HN 0.172 nan 8.250 nan 0.000 0.444 92 E N 0.169 120.320 120.200 -0.082 0.000 2.028 92 E HA -0.163 4.189 4.350 0.004 0.000 0.191 92 E C 1.981 178.569 176.600 -0.019 0.000 0.988 92 E CA 1.386 57.766 56.400 -0.034 0.000 0.799 92 E CB -0.003 29.679 29.700 -0.029 0.000 0.755 92 E HN 0.271 nan 8.360 nan 0.000 0.447 93 V N 0.215 120.100 119.914 -0.048 0.000 2.490 93 V HA -0.224 3.899 4.120 0.004 0.000 0.250 93 V C 1.965 178.061 176.094 0.002 0.000 1.061 93 V CA 1.766 64.065 62.300 -0.001 0.000 1.064 93 V CB -0.432 31.411 31.823 0.033 0.000 0.670 93 V HN 0.173 nan 8.190 nan 0.000 0.461 94 K N 0.806 121.183 120.400 -0.039 0.000 1.991 94 K HA -0.098 4.224 4.320 0.004 0.000 0.212 94 K C 2.525 179.124 176.600 -0.002 0.000 1.049 94 K CA 1.738 58.007 56.287 -0.030 0.000 0.932 94 K CB -0.756 31.709 32.500 -0.058 0.000 0.717 94 K HN 0.612 nan 8.250 nan 0.000 0.441 95 A N 1.803 124.633 122.820 0.016 0.000 1.873 95 A HA -0.193 4.129 4.320 0.004 0.000 0.218 95 A C 2.234 179.923 177.584 0.175 0.000 1.193 95 A CA 1.584 53.664 52.037 0.071 0.000 0.629 95 A CB -0.899 18.170 19.000 0.115 0.000 0.826 95 A HN 0.211 nan 8.150 nan 0.000 0.447 96 L N 0.438 121.763 121.223 0.172 0.000 2.083 96 L HA -0.209 4.133 4.340 0.004 0.000 0.209 96 L C 3.040 180.004 176.870 0.157 0.000 1.083 96 L CA 1.588 56.548 54.840 0.200 0.000 0.752 96 L CB -0.588 41.523 42.059 0.088 0.000 0.899 96 L HN 0.667 nan 8.230 nan 0.000 0.433 97 S N 0.285 116.036 115.700 0.086 0.000 2.383 97 S HA -0.186 4.287 4.470 0.004 0.000 0.229 97 S C 1.908 176.531 174.600 0.038 0.000 1.030 97 S CA 1.130 59.364 58.200 0.058 0.000 1.002 97 S CB -0.643 62.584 63.200 0.044 0.000 0.829 97 S HN 0.398 nan 8.310 nan 0.000 0.467 98 I N -0.535 120.034 120.570 -0.002 0.000 2.252 98 I HA -0.099 4.073 4.170 0.004 0.000 0.245 98 I C 2.400 178.451 176.117 -0.111 0.000 1.102 98 I CA 1.323 62.561 61.300 -0.103 0.000 1.385 98 I CB -0.467 37.403 38.000 -0.216 0.000 1.064 98 I HN 0.331 nan 8.210 nan 0.000 0.414 99 W N 0.130 121.409 121.300 -0.035 0.000 2.374 99 W HA -0.189 4.474 4.660 0.004 0.000 0.288 99 W C 2.620 179.130 176.519 -0.016 0.000 1.218 99 W CA 0.538 57.866 57.345 -0.029 0.000 1.245 99 W CB -0.193 29.250 29.460 -0.028 0.000 1.126 99 W HN 0.051 nan 8.180 nan 0.000 0.545 100 M N -0.460 119.253 119.600 0.189 0.000 2.175 100 M HA -0.161 4.321 4.480 0.004 0.000 0.264 100 M C 2.028 178.366 176.300 0.063 0.000 1.063 100 M CA 1.449 56.809 55.300 0.101 0.000 1.119 100 M CB -1.480 31.148 32.600 0.047 0.000 1.377 100 M HN -0.148 nan 8.290 nan 0.000 0.415 101 S N 0.989 116.709 115.700 0.034 0.000 2.353 101 S HA -0.126 4.346 4.470 0.004 0.000 0.222 101 S C 1.880 176.491 174.600 0.019 0.000 1.035 101 S CA 1.020 59.225 58.200 0.008 0.000 1.025 101 S CB -0.314 62.870 63.200 -0.026 0.000 0.902 101 S HN 0.235 nan 8.310 nan 0.000 0.440 102 L N 1.935 123.171 121.223 0.022 0.000 1.971 102 L HA -0.170 4.172 4.340 0.004 0.000 0.215 102 L C 2.252 179.189 176.870 0.111 0.000 1.072 102 L CA 1.785 56.663 54.840 0.063 0.000 0.758 102 L CB -0.904 41.205 42.059 0.082 0.000 0.889 102 L HN 0.262 nan 8.230 nan 0.000 0.433 103 K N -1.442 119.043 120.400 0.142 0.000 2.044 103 K HA -0.214 4.108 4.320 0.004 0.000 0.210 103 K C 2.178 178.808 176.600 0.051 0.000 1.049 103 K CA 1.846 58.197 56.287 0.106 0.000 0.927 103 K CB -0.780 31.779 32.500 0.098 0.000 0.713 103 K HN 0.360 nan 8.250 nan 0.000 0.443 104 C N 0.496 119.819 119.300 0.039 0.000 2.413 104 C HA -0.084 4.379 4.460 0.004 0.000 0.277 104 C C 2.846 177.822 174.990 -0.024 0.000 1.265 104 C CA 1.046 60.065 59.018 0.002 0.000 1.752 104 C CB -1.396 26.367 27.740 0.038 0.000 1.998 104 C HN 0.724 nan 8.230 nan 0.000 0.489 105 G N 0.251 109.053 108.800 0.003 0.000 2.402 105 G HA2 -0.148 3.814 3.960 0.004 0.000 0.216 105 G HA3 -0.148 3.814 3.960 0.004 0.000 0.216 105 G C 1.485 176.392 174.900 0.012 0.000 1.162 105 G CA 0.659 45.760 45.100 0.002 0.000 0.777 105 G HN 0.525 nan 8.290 nan 0.000 0.539 106 I N 0.851 121.442 120.570 0.034 0.000 2.208 106 I HA -0.139 4.034 4.170 0.004 0.000 0.245 106 I C 2.105 178.236 176.117 0.023 0.000 1.097 106 I CA 0.780 62.105 61.300 0.041 0.000 1.363 106 I CB -0.015 38.026 38.000 0.068 0.000 1.051 106 I HN 0.094 nan 8.210 nan 0.000 0.413 107 I N -0.267 120.303 120.570 -0.001 0.000 3.578 107 I HA -0.064 4.108 4.170 0.004 0.000 0.295 107 I C 0.624 176.706 176.117 -0.059 0.000 1.280 107 I CA 0.678 61.965 61.300 -0.023 0.000 1.347 107 I CB -1.162 36.805 38.000 -0.055 0.000 1.051 107 I HN 0.301 nan 8.210 nan 0.000 0.460 108 D N 0.991 121.352 120.400 -0.065 0.000 2.947 108 D HA -0.180 4.463 4.640 0.004 0.000 0.224 108 D C 0.140 176.334 176.300 -0.177 0.000 1.132 108 D CA 0.338 54.291 54.000 -0.077 0.000 0.801 108 D CB -1.225 39.556 40.800 -0.031 0.000 1.097 108 D HN 0.191 nan 8.370 nan 0.000 0.431 109 L N -0.442 120.612 121.223 -0.283 0.000 2.452 109 L HA 0.295 4.637 4.340 0.004 0.000 0.267 109 L C -1.130 175.491 176.870 -0.414 0.000 1.188 109 L CA -1.411 53.086 54.840 -0.571 0.000 0.821 109 L CB 0.189 41.839 42.059 -0.683 0.000 1.102 109 L HN -0.071 nan 8.230 nan 0.000 0.470 110 P HA 0.113 nan 4.420 nan 0.000 0.243 110 P C -1.093 176.102 177.300 -0.176 0.000 1.668 110 P CA 0.316 63.276 63.100 -0.233 0.000 0.898 110 P CB -0.139 31.507 31.700 -0.090 0.000 1.637 111 Y N -0.061 120.121 120.300 -0.196 0.000 2.621 111 Y HA 0.741 5.293 4.550 0.003 0.000 0.334 111 Y C 1.241 177.061 175.900 -0.134 0.000 1.074 111 Y CA -1.698 56.277 58.100 -0.208 0.000 1.149 111 Y CB 0.962 39.269 38.460 -0.255 0.000 1.302 111 Y HN -0.103 nan 8.280 nan 0.000 0.501 112 G N -0.955 107.882 108.800 0.061 0.000 2.600 112 G HA2 0.523 4.486 3.960 0.004 0.000 0.303 112 G HA3 0.523 4.486 3.960 0.004 0.000 0.303 112 G C -0.672 174.215 174.900 -0.023 0.000 1.253 112 G CA -0.804 44.305 45.100 0.015 0.000 0.974 112 G HN 0.794 nan 8.290 nan 0.000 0.483 113 G N -1.284 107.513 108.800 -0.006 0.000 2.390 113 G HA2 0.595 4.557 3.960 0.004 0.000 0.270 113 G HA3 0.595 4.557 3.960 0.004 0.000 0.270 113 G C 0.110 175.013 174.900 0.004 0.000 1.211 113 G CA 0.386 45.482 45.100 -0.007 0.000 0.842 113 G HN 0.975 nan 8.290 nan 0.000 0.519 114 G N 0.124 108.920 108.800 -0.007 0.000 2.672 114 G HA2 0.646 4.609 3.960 0.004 0.000 0.292 114 G HA3 0.646 4.609 3.960 0.004 0.000 0.292 114 G C -1.516 173.412 174.900 0.046 0.000 1.375 114 G CA -0.759 44.372 45.100 0.052 0.000 0.890 114 G HN 0.686 nan 8.290 nan 0.000 0.476 115 K N -0.980 119.473 120.400 0.088 0.000 2.572 115 K HA 0.650 4.972 4.320 0.004 0.000 0.263 115 K C -0.351 176.330 176.600 0.135 0.000 0.932 115 K CA -0.169 56.167 56.287 0.081 0.000 0.838 115 K CB 2.022 34.562 32.500 0.067 0.000 1.366 115 K HN 1.038 nan 8.250 nan 0.000 0.425 116 G N 0.039 108.926 108.800 0.144 0.000 2.498 116 G HA2 0.775 4.737 3.960 0.004 0.000 0.312 116 G HA3 0.775 4.737 3.960 0.004 0.000 0.312 116 G C -1.018 173.997 174.900 0.192 0.000 1.230 116 G CA -0.707 44.533 45.100 0.234 0.000 0.968 116 G HN 0.691 nan 8.290 nan 0.000 0.481 117 G N -0.595 108.362 108.800 0.261 0.000 2.768 117 G HA2 0.538 4.501 3.960 0.004 0.000 0.297 117 G HA3 0.538 4.501 3.960 0.004 0.000 0.297 117 G C -1.374 173.654 174.900 0.214 0.000 1.430 117 G CA -0.576 44.675 45.100 0.251 0.000 1.030 117 G HN 0.648 nan 8.290 nan 0.000 0.553 118 I N 1.585 122.218 120.570 0.105 0.000 2.466 118 I HA 0.262 4.434 4.170 0.004 0.000 0.289 118 I C -0.068 176.074 176.117 0.042 0.000 1.026 118 I CA -1.185 60.082 61.300 -0.054 0.000 1.078 118 I CB 2.462 40.181 38.000 -0.468 0.000 1.249 118 I HN 0.159 nan 8.210 nan 0.000 0.429 119 V N 5.949 125.918 119.914 0.090 0.000 2.364 119 V HA 0.147 4.269 4.120 0.004 0.000 0.252 119 V C 0.194 176.385 176.094 0.163 0.000 1.075 119 V CA -0.101 62.289 62.300 0.149 0.000 1.033 119 V CB -0.725 31.190 31.823 0.153 0.000 1.116 119 V HN 0.940 nan 8.190 nan 0.000 0.488 120 C N 1.597 120.976 119.300 0.130 0.000 3.306 120 C HA 0.643 5.106 4.460 0.004 0.000 0.335 120 C C -1.172 173.876 174.990 0.097 0.000 1.382 120 C CA -0.892 58.215 59.018 0.149 0.000 1.254 120 C CB 2.034 29.764 27.740 -0.016 0.000 1.555 120 C HN 0.586 nan 8.230 nan 0.000 0.463 121 D N 1.411 121.858 120.400 0.080 0.000 2.438 121 D HA 0.445 5.087 4.640 0.004 0.000 0.257 121 D C -1.766 174.532 176.300 -0.004 0.000 1.148 121 D CA -1.568 52.443 54.000 0.017 0.000 0.902 121 D CB 1.747 42.535 40.800 -0.019 0.000 1.062 121 D HN 0.337 nan 8.370 nan 0.000 0.518 122 P HA -0.102 nan 4.420 nan 0.000 0.217 122 P C 1.127 178.381 177.300 -0.077 0.000 1.148 122 P CA 0.927 64.034 63.100 0.012 0.000 0.828 122 P CB 0.323 32.068 31.700 0.074 0.000 0.783 123 R N -0.705 119.678 120.500 -0.196 0.000 2.193 123 R HA -0.071 4.271 4.340 0.004 0.000 0.229 123 R C 0.842 177.097 176.300 -0.074 0.000 1.110 123 R CA 1.085 57.077 56.100 -0.180 0.000 0.988 123 R CB -0.415 29.730 30.300 -0.258 0.000 0.871 123 R HN 0.269 nan 8.270 nan 0.000 0.458 124 D N -0.646 119.730 120.400 -0.041 0.000 2.398 124 D HA 0.111 4.753 4.640 0.004 0.000 0.210 124 D C 0.242 176.555 176.300 0.023 0.000 1.094 124 D CA 0.374 54.370 54.000 -0.005 0.000 0.839 124 D CB 0.470 41.271 40.800 0.002 0.000 0.963 124 D HN 0.130 nan 8.370 nan 0.000 0.506 125 M N 0.598 120.214 119.600 0.026 0.000 2.423 125 M HA 0.230 4.712 4.480 0.004 0.000 0.335 125 M C 0.748 177.084 176.300 0.061 0.000 1.177 125 M CA -0.587 54.738 55.300 0.042 0.000 1.038 125 M CB 2.131 34.742 32.600 0.019 0.000 1.641 125 M HN -0.211 nan 8.290 nan 0.000 0.455 126 S N 1.085 116.826 115.700 0.069 0.000 2.655 126 S HA 0.289 4.761 4.470 0.004 0.000 0.265 126 S C 0.736 175.437 174.600 0.169 0.000 1.240 126 S CA -0.502 57.767 58.200 0.115 0.000 0.986 126 S CB 0.567 63.822 63.200 0.092 0.000 0.985 126 S HN 0.709 nan 8.310 nan 0.000 0.562 127 F N 1.039 121.027 119.950 0.064 0.000 2.102 127 F HA -0.007 4.522 4.527 0.004 0.000 0.298 127 F C 2.807 178.628 175.800 0.034 0.000 1.105 127 F CA 1.502 59.581 58.000 0.133 0.000 1.239 127 F CB -0.060 39.033 39.000 0.154 0.000 0.991 127 F HN 0.543 nan 8.300 nan 0.000 0.474 128 R N -0.040 120.521 120.500 0.102 0.000 2.148 128 R HA -0.115 4.227 4.340 0.004 0.000 0.223 128 R C 1.946 178.137 176.300 -0.181 0.000 1.088 128 R CA 1.343 57.384 56.100 -0.097 0.000 0.985 128 R CB -0.303 29.987 30.300 -0.016 0.000 0.880 128 R HN 0.433 nan 8.270 nan 0.000 0.451 129 E N 0.668 120.811 120.200 -0.094 0.000 2.072 129 E HA -0.116 4.236 4.350 0.004 0.000 0.190 129 E C 1.955 178.447 176.600 -0.179 0.000 0.982 129 E CA 0.768 57.107 56.400 -0.102 0.000 0.803 129 E CB 0.013 29.698 29.700 -0.025 0.000 0.755 129 E HN 0.243 nan 8.360 nan 0.000 0.453 130 L N 1.047 122.180 121.223 -0.150 0.000 2.131 130 L HA -0.201 4.141 4.340 0.004 0.000 0.210 130 L C 2.606 179.363 176.870 -0.189 0.000 1.092 130 L CA 1.116 55.902 54.840 -0.089 0.000 0.759 130 L CB -0.231 41.879 42.059 0.085 0.000 0.903 130 L HN 0.205 nan 8.230 nan 0.000 0.435 131 E N 0.346 120.153 120.200 -0.655 0.000 2.047 131 E HA -0.217 4.135 4.350 0.004 0.000 0.191 131 E C 2.332 178.620 176.600 -0.520 0.000 0.987 131 E CA 0.874 56.584 56.400 -1.150 0.000 0.799 131 E CB 0.104 28.625 29.700 -1.964 0.000 0.752 131 E HN 0.356 nan 8.360 nan 0.000 0.449 132 R N 0.171 120.443 120.500 -0.379 0.000 2.096 132 R HA -0.185 4.157 4.340 0.004 0.000 0.240 132 R C 2.587 178.793 176.300 -0.157 0.000 1.139 132 R CA 1.481 57.450 56.100 -0.218 0.000 0.952 132 R CB -0.510 29.698 30.300 -0.154 0.000 0.854 132 R HN 0.234 nan 8.270 nan 0.000 0.436 133 L N 0.738 121.836 121.223 -0.208 0.000 2.017 133 L HA -0.137 4.205 4.340 0.004 0.000 0.208 133 L C 1.977 178.797 176.870 -0.084 0.000 1.073 133 L CA 1.852 56.541 54.840 -0.251 0.000 0.745 133 L CB -0.515 41.210 42.059 -0.556 0.000 0.894 133 L HN 0.006 nan 8.230 nan 0.000 0.432 134 S N -0.246 115.465 115.700 0.019 0.000 2.359 134 S HA -0.188 4.285 4.470 0.004 0.000 0.224 134 S C 1.983 176.710 174.600 0.213 0.000 1.035 134 S CA 1.569 59.901 58.200 0.220 0.000 1.018 134 S CB -0.360 63.053 63.200 0.355 0.000 0.876 134 S HN 0.478 nan 8.310 nan 0.000 0.448 135 R N 0.557 121.111 120.500 0.090 0.000 2.081 135 R HA -0.040 4.303 4.340 0.004 0.000 0.235 135 R C 2.716 179.057 176.300 0.069 0.000 1.131 135 R CA 1.199 57.343 56.100 0.074 0.000 0.960 135 R CB -0.846 29.444 30.300 -0.018 0.000 0.856 135 R HN 0.485 nan 8.270 nan 0.000 0.436 136 G N 0.272 109.096 108.800 0.039 0.000 2.442 136 G HA2 -0.334 3.629 3.960 0.004 0.000 0.219 136 G HA3 -0.334 3.629 3.960 0.004 0.000 0.219 136 G C 1.249 176.194 174.900 0.076 0.000 1.141 136 G CA 0.673 45.794 45.100 0.034 0.000 0.763 136 G HN 0.338 nan 8.290 nan 0.000 0.554 137 Y N 1.097 121.401 120.300 0.007 0.000 2.145 137 Y HA -0.133 4.419 4.550 0.004 0.000 0.286 137 Y C 2.859 178.813 175.900 0.091 0.000 1.145 137 Y CA 1.689 59.814 58.100 0.041 0.000 1.148 137 Y CB -0.276 38.226 38.460 0.071 0.000 0.981 137 Y HN 0.044 nan 8.280 nan 0.000 0.507 138 V N 0.536 120.573 119.914 0.206 0.000 2.358 138 V HA -0.290 3.832 4.120 0.004 0.000 0.246 138 V C 2.385 178.479 176.094 0.000 0.000 1.047 138 V CA 2.190 64.576 62.300 0.143 0.000 1.035 138 V CB -0.592 31.371 31.823 0.234 0.000 0.658 138 V HN 0.321 nan 8.190 nan 0.000 0.452 139 R N 0.002 120.496 120.500 -0.009 0.000 2.105 139 R HA -0.143 4.199 4.340 0.004 0.000 0.239 139 R C 2.382 178.639 176.300 -0.072 0.000 1.135 139 R CA 1.510 57.579 56.100 -0.052 0.000 0.967 139 R CB -0.512 29.765 30.300 -0.038 0.000 0.861 139 R HN 0.553 nan 8.270 nan 0.000 0.442 140 A N 1.153 123.920 122.820 -0.089 0.000 1.929 140 A HA -0.085 4.237 4.320 0.004 0.000 0.216 140 A C 2.005 179.509 177.584 -0.134 0.000 1.176 140 A CA 1.328 53.296 52.037 -0.114 0.000 0.628 140 A CB -0.332 18.587 19.000 -0.137 0.000 0.816 140 A HN 0.492 nan 8.150 nan 0.000 0.444 141 I N -2.507 117.958 120.570 -0.174 0.000 4.082 141 I HA 0.112 4.284 4.170 0.004 0.000 0.337 141 I C 1.779 177.884 176.117 -0.020 0.000 1.352 141 I CA 1.007 62.230 61.300 -0.129 0.000 1.097 141 I CB 0.024 37.886 38.000 -0.230 0.000 1.048 141 I HN 0.213 nan 8.210 nan 0.000 0.393 142 S N 1.437 117.122 115.700 -0.025 0.000 2.392 142 S HA -0.313 4.159 4.470 0.004 0.000 0.232 142 S C 1.827 176.450 174.600 0.037 0.000 1.041 142 S CA 1.839 60.043 58.200 0.006 0.000 1.026 142 S CB -0.864 62.239 63.200 -0.160 0.000 0.845 142 S HN 0.710 nan 8.310 nan 0.000 0.465 143 Q N 0.886 120.686 119.800 0.000 0.000 2.234 143 Q HA -0.019 4.324 4.340 0.004 0.000 0.206 143 Q C 2.124 178.168 176.000 0.072 0.000 0.980 143 Q CA 1.666 57.479 55.803 0.017 0.000 0.869 143 Q CB -0.502 28.235 28.738 -0.002 0.000 0.912 143 Q HN 1.002 nan 8.270 nan 0.000 0.436 144 I N -3.567 117.068 120.570 0.107 0.000 4.081 144 I HA 0.226 4.398 4.170 0.004 0.000 0.333 144 I C 0.379 176.635 176.117 0.233 0.000 1.413 144 I CA -0.616 60.791 61.300 0.178 0.000 1.110 144 I CB 0.662 38.784 38.000 0.202 0.000 1.082 144 I HN -0.153 nan 8.210 nan 0.000 0.402 145 V N -1.001 119.042 119.914 0.215 0.000 3.181 145 V HA 1.088 5.211 4.120 0.004 0.000 0.314 145 V C 0.111 176.312 176.094 0.179 0.000 1.173 145 V CA -0.030 62.404 62.300 0.224 0.000 1.052 145 V CB 0.930 32.949 31.823 0.327 0.000 1.123 145 V HN 0.455 nan 8.190 nan 0.000 0.454 146 G N -0.099 108.764 108.800 0.105 0.000 2.339 146 G HA2 0.232 4.194 3.960 0.004 0.000 0.381 146 G HA3 0.232 4.194 3.960 0.004 0.000 0.381 146 G C -2.826 172.164 174.900 0.151 0.000 1.400 146 G CA -0.007 45.053 45.100 -0.067 0.000 1.002 146 G HN 0.600 nan 8.290 nan 0.000 0.633 147 P HA -0.069 nan 4.420 nan 0.000 0.218 147 P C 1.772 179.349 177.300 0.461 0.000 1.146 147 P CA 2.778 66.093 63.100 0.358 0.000 0.813 147 P CB 0.094 31.964 31.700 0.283 0.000 0.778 148 T N -6.224 108.517 114.554 0.312 0.000 3.044 148 T HA 0.283 4.635 4.350 0.004 0.000 0.260 148 T C 1.299 176.111 174.700 0.187 0.000 1.019 148 T CA -0.028 62.249 62.100 0.294 0.000 0.921 148 T CB 0.051 69.058 68.868 0.231 0.000 1.053 148 T HN 0.059 nan 8.240 nan 0.000 0.533 149 K N 0.367 120.843 120.400 0.126 0.000 2.353 149 K HA 0.267 4.590 4.320 0.004 0.000 0.206 149 K C -0.578 175.958 176.600 -0.106 0.000 1.191 149 K CA 0.229 56.532 56.287 0.026 0.000 0.897 149 K CB 0.594 33.129 32.500 0.058 0.000 1.283 149 K HN 0.198 nan 8.250 nan 0.000 0.477 150 D N 0.342 120.702 120.400 -0.068 0.000 2.548 150 D HA 0.124 4.766 4.640 0.004 0.000 0.214 150 D C -1.821 174.431 176.300 -0.079 0.000 1.345 150 D CA -0.301 53.617 54.000 -0.138 0.000 0.945 150 D CB 1.679 42.414 40.800 -0.108 0.000 1.499 150 D HN -0.216 nan 8.370 nan 0.000 0.579 151 V N 5.725 125.493 119.914 -0.243 0.000 2.293 151 V HA 0.462 4.585 4.120 0.004 0.000 0.275 151 V C -1.938 173.965 176.094 -0.318 0.000 1.021 151 V CA -1.347 60.774 62.300 -0.298 0.000 0.815 151 V CB 1.070 32.658 31.823 -0.391 0.000 1.025 151 V HN 0.449 nan 8.190 nan 0.000 0.448 152 P HA 0.628 nan 4.420 nan 0.000 0.277 152 P C -0.393 176.758 177.300 -0.248 0.000 1.276 152 P CA -0.103 62.854 63.100 -0.238 0.000 0.788 152 P CB 0.905 32.486 31.700 -0.197 0.000 1.114 153 A N -1.087 121.627 122.820 -0.178 0.000 2.536 153 A HA 0.711 5.033 4.320 0.004 0.000 0.293 153 A C -2.972 174.521 177.584 -0.151 0.000 1.119 153 A CA -1.392 50.550 52.037 -0.158 0.000 0.654 153 A CB 0.402 19.325 19.000 -0.128 0.000 1.291 153 A HN 0.240 nan 8.150 nan 0.000 0.439 154 P HA 0.460 nan 4.420 nan 0.000 0.274 154 P C -0.715 176.494 177.300 -0.151 0.000 1.237 154 P CA 0.127 63.126 63.100 -0.170 0.000 0.793 154 P CB 0.912 32.521 31.700 -0.152 0.000 0.977 155 D N -0.695 119.602 120.400 -0.172 0.000 3.455 155 D HA 0.096 4.738 4.640 0.004 0.000 0.320 155 D C 1.391 177.587 176.300 -0.173 0.000 1.401 155 D CA -0.457 53.453 54.000 -0.150 0.000 0.982 155 D CB 0.871 41.599 40.800 -0.120 0.000 1.397 155 D HN -0.051 nan 8.370 nan 0.000 0.607 156 V N 0.383 120.176 119.914 -0.201 0.000 2.256 156 V HA -0.308 3.814 4.120 0.004 0.000 0.256 156 V C 1.448 177.324 176.094 -0.363 0.000 1.060 156 V CA 2.063 64.157 62.300 -0.343 0.000 1.081 156 V CB -0.513 31.065 31.823 -0.409 0.000 0.709 156 V HN 0.419 nan 8.190 nan 0.000 0.471 157 F N 0.392 120.329 119.950 -0.022 0.000 2.850 157 F HA 0.310 4.840 4.527 0.004 0.000 0.306 157 F C 0.705 176.375 175.800 -0.218 0.000 1.162 157 F CA -0.369 57.606 58.000 -0.042 0.000 1.327 157 F CB -0.222 38.822 39.000 0.073 0.000 0.953 157 F HN 0.273 nan 8.300 nan 0.000 0.507 158 T N -1.598 112.837 114.554 -0.199 0.000 2.918 158 T HA 0.743 5.095 4.350 0.004 0.000 0.286 158 T C -0.249 174.311 174.700 -0.234 0.000 1.026 158 T CA -0.601 61.255 62.100 -0.406 0.000 1.031 158 T CB 2.734 71.200 68.868 -0.669 0.000 1.046 158 T HN 0.167 nan 8.240 nan 0.000 0.479 159 N N -0.456 118.103 118.700 -0.235 0.000 3.278 159 N HA 0.354 5.096 4.740 0.004 0.000 0.307 159 N C 1.166 176.556 175.510 -0.199 0.000 1.551 159 N CA -0.336 52.609 53.050 -0.174 0.000 0.794 159 N CB 0.507 38.919 38.487 -0.126 0.000 1.770 159 N HN 0.580 nan 8.380 nan 0.000 0.612 160 S N -1.523 114.076 115.700 -0.169 0.000 2.399 160 S HA -0.251 4.221 4.470 0.004 0.000 0.231 160 S C 1.614 176.062 174.600 -0.252 0.000 1.022 160 S CA 1.585 59.681 58.200 -0.173 0.000 0.983 160 S CB -0.463 62.658 63.200 -0.131 0.000 0.803 160 S HN 0.638 nan 8.310 nan 0.000 0.480 161 Q N 1.599 121.195 119.800 -0.339 0.000 2.046 161 Q HA 0.104 4.446 4.340 0.004 0.000 0.200 161 Q C 1.922 177.419 176.000 -0.838 0.000 0.975 161 Q CA 1.794 57.226 55.803 -0.618 0.000 0.836 161 Q CB -0.696 27.648 28.738 -0.656 0.000 0.896 161 Q HN 0.713 nan 8.270 nan 0.000 0.428 162 I N -0.187 120.057 120.570 -0.543 0.000 2.208 162 I HA -0.292 3.880 4.170 0.004 0.000 0.245 162 I C 2.035 178.089 176.117 -0.105 0.000 1.097 162 I CA 0.959 62.117 61.300 -0.236 0.000 1.363 162 I CB -0.346 37.522 38.000 -0.220 0.000 1.051 162 I HN 0.305 nan 8.210 nan 0.000 0.413 163 M N 0.452 119.952 119.600 -0.166 0.000 2.108 163 M HA -0.198 4.284 4.480 0.004 0.000 0.261 163 M C 2.633 178.910 176.300 -0.039 0.000 1.066 163 M CA 2.084 57.324 55.300 -0.100 0.000 1.107 163 M CB -1.528 30.991 32.600 -0.134 0.000 1.356 163 M HN 0.323 nan 8.290 nan 0.000 0.406 164 A N -0.035 122.709 122.820 -0.127 0.000 1.865 164 A HA -0.195 4.127 4.320 0.004 0.000 0.217 164 A C 1.988 179.620 177.584 0.081 0.000 1.191 164 A CA 1.542 53.531 52.037 -0.080 0.000 0.623 164 A CB -1.117 17.755 19.000 -0.214 0.000 0.826 164 A HN 0.568 nan 8.150 nan 0.000 0.444 165 W N -0.268 121.050 121.300 0.029 0.000 2.317 165 W HA -0.186 4.476 4.660 0.003 0.000 0.318 165 W C 2.571 179.152 176.519 0.103 0.000 1.227 165 W CA 1.315 58.687 57.345 0.043 0.000 1.269 165 W CB -1.299 28.164 29.460 0.005 0.000 1.155 165 W HN 0.327 nan 8.180 nan 0.000 0.484 166 M N -0.850 118.979 119.600 0.382 0.000 2.108 166 M HA -0.259 4.223 4.480 0.004 0.000 0.261 166 M C 2.309 178.899 176.300 0.483 0.000 1.066 166 M CA 1.600 57.149 55.300 0.414 0.000 1.107 166 M CB -0.776 32.065 32.600 0.402 0.000 1.356 166 M HN -0.112 nan 8.290 nan 0.000 0.406 167 M N 0.512 120.342 119.600 0.384 0.000 2.086 167 M HA -0.226 4.256 4.480 0.004 0.000 0.261 167 M C 1.460 177.932 176.300 0.286 0.000 1.067 167 M CA 2.214 57.751 55.300 0.394 0.000 1.116 167 M CB -0.789 31.947 32.600 0.227 0.000 1.348 167 M HN 0.216 nan 8.290 nan 0.000 0.407 168 D N -0.144 120.391 120.400 0.224 0.000 2.104 168 D HA -0.250 4.392 4.640 0.004 0.000 0.194 168 D C 1.818 178.194 176.300 0.126 0.000 0.994 168 D CA 1.855 55.955 54.000 0.166 0.000 0.830 168 D CB -0.006 40.903 40.800 0.182 0.000 0.959 168 D HN 0.405 nan 8.370 nan 0.000 0.452 169 E N -0.928 119.363 120.200 0.152 0.000 2.051 169 E HA -0.219 4.133 4.350 0.004 0.000 0.192 169 E C 1.921 178.519 176.600 -0.004 0.000 0.991 169 E CA 1.148 57.593 56.400 0.075 0.000 0.799 169 E CB -0.696 29.068 29.700 0.106 0.000 0.748 169 E HN 0.555 nan 8.360 nan 0.000 0.449 170 Y N 0.369 120.609 120.300 -0.101 0.000 2.224 170 Y HA -0.185 4.367 4.550 0.003 0.000 0.289 170 Y C 2.363 178.104 175.900 -0.264 0.000 1.146 170 Y CA 1.939 59.846 58.100 -0.321 0.000 1.182 170 Y CB -0.209 37.785 38.460 -0.776 0.000 0.983 170 Y HN 0.035 nan 8.280 nan 0.000 0.524 171 S N -0.131 115.572 115.700 0.005 0.000 2.382 171 S HA -0.204 4.268 4.470 0.004 0.000 0.228 171 S C 1.911 176.401 174.600 -0.184 0.000 1.027 171 S CA 1.339 59.486 58.200 -0.088 0.000 0.991 171 S CB -0.329 62.891 63.200 0.034 0.000 0.823 171 S HN 0.310 nan 8.310 nan 0.000 0.469 172 R N 1.423 121.846 120.500 -0.128 0.000 2.096 172 R HA 0.124 4.466 4.340 0.004 0.000 0.235 172 R C 1.893 178.077 176.300 -0.194 0.000 1.127 172 R CA 1.234 57.262 56.100 -0.120 0.000 0.968 172 R CB -0.667 29.590 30.300 -0.072 0.000 0.861 172 R HN 0.445 nan 8.270 nan 0.000 0.440 173 I N 0.108 120.497 120.570 -0.302 0.000 2.286 173 I HA -0.206 3.966 4.170 0.004 0.000 0.245 173 I C 1.217 177.096 176.117 -0.397 0.000 1.104 173 I CA 1.337 62.422 61.300 -0.358 0.000 1.397 173 I CB -0.200 37.511 38.000 -0.483 0.000 1.072 173 I HN 0.115 nan 8.210 nan 0.000 0.417 174 D N 0.606 120.669 120.400 -0.562 0.000 2.277 174 D HA -0.105 4.537 4.640 0.004 0.000 0.208 174 D C 0.619 176.684 176.300 -0.391 0.000 0.962 174 D CA 0.589 54.228 54.000 -0.601 0.000 0.865 174 D CB 0.002 40.135 40.800 -1.112 0.000 0.939 174 D HN 0.271 nan 8.370 nan 0.000 0.510 175 E N -1.577 118.459 120.200 -0.273 0.000 2.957 175 E HA -0.219 4.133 4.350 0.004 0.000 0.287 175 E C -0.711 175.949 176.600 0.101 0.000 0.976 175 E CA 0.238 56.604 56.400 -0.056 0.000 0.907 175 E CB -1.674 28.042 29.700 0.027 0.000 1.456 175 E HN 0.403 nan 8.360 nan 0.000 0.421 176 F N -2.714 117.244 119.950 0.013 0.000 2.703 176 F HA 0.414 4.944 4.527 0.003 0.000 0.308 176 F C -0.436 175.404 175.800 0.066 0.000 1.126 176 F CA -1.439 56.583 58.000 0.036 0.000 0.959 176 F CB 0.683 39.704 39.000 0.036 0.000 1.297 176 F HN -0.314 nan 8.300 nan 0.000 0.441 177 N N 1.825 120.712 118.700 0.310 0.000 2.365 177 N HA 0.055 4.797 4.740 0.004 0.000 0.265 177 N C -0.662 175.037 175.510 0.316 0.000 1.288 177 N CA 0.564 53.755 53.050 0.234 0.000 0.869 177 N CB 0.760 39.362 38.487 0.192 0.000 1.071 177 N HN 0.608 nan 8.380 nan 0.000 0.480 178 S N 3.811 119.640 115.700 0.215 0.000 2.060 178 S HA 0.232 4.704 4.470 0.004 0.000 0.156 178 S C -1.677 173.068 174.600 0.243 0.000 1.690 178 S CA -0.998 57.358 58.200 0.260 0.000 1.238 178 S CB 1.536 64.887 63.200 0.251 0.000 1.150 178 S HN 0.401 nan 8.310 nan 0.000 0.437 179 P HA -0.044 nan 4.420 nan 0.000 0.217 179 P C 1.629 179.018 177.300 0.149 0.000 1.150 179 P CA 0.801 63.995 63.100 0.156 0.000 0.832 179 P CB 0.011 31.799 31.700 0.145 0.000 0.787 180 G N -1.335 107.552 108.800 0.145 0.000 2.776 180 G HA2 -0.209 3.753 3.960 0.004 0.000 0.209 180 G HA3 -0.209 3.753 3.960 0.004 0.000 0.209 180 G C 1.064 176.136 174.900 0.286 0.000 1.145 180 G CA -0.189 45.011 45.100 0.166 0.000 0.791 180 G HN 0.184 nan 8.290 nan 0.000 0.530 181 F N 0.472 120.438 119.950 0.027 0.000 2.186 181 F HA 0.336 4.866 4.527 0.004 0.000 0.299 181 F C 0.571 176.326 175.800 -0.074 0.000 1.090 181 F CA -0.126 57.782 58.000 -0.153 0.000 1.307 181 F CB 0.183 38.899 39.000 -0.474 0.000 1.019 181 F HN 0.024 nan 8.300 nan 0.000 0.489 182 I N 0.686 120.993 120.570 -0.437 0.000 2.692 182 I HA 0.276 4.449 4.170 0.004 0.000 0.293 182 I C -0.482 175.517 176.117 -0.197 0.000 1.200 182 I CA -0.520 60.444 61.300 -0.560 0.000 1.036 182 I CB 1.839 39.341 38.000 -0.830 0.000 1.258 182 I HN 0.147 nan 8.210 nan 0.000 0.421 183 T N 1.814 116.277 114.554 -0.152 0.000 2.910 183 T HA 0.662 5.015 4.350 0.004 0.000 0.279 183 T C 0.785 175.434 174.700 -0.085 0.000 0.989 183 T CA 0.048 62.111 62.100 -0.061 0.000 0.968 183 T CB 1.482 70.345 68.868 -0.007 0.000 1.135 183 T HN 1.388 nan 8.240 nan 0.000 0.562 184 G N 0.522 109.289 108.800 -0.056 0.000 2.147 184 G HA2 -0.209 3.753 3.960 0.004 0.000 0.244 184 G HA3 -0.209 3.753 3.960 0.004 0.000 0.244 184 G C -0.083 174.767 174.900 -0.083 0.000 1.005 184 G CA 0.198 45.256 45.100 -0.071 0.000 0.713 184 G HN 0.891 nan 8.290 nan 0.000 0.515 185 K N 0.479 120.837 120.400 -0.071 0.000 2.168 185 K HA 0.412 4.734 4.320 0.004 0.000 0.258 185 K C -2.186 174.361 176.600 -0.089 0.000 1.010 185 K CA -1.666 54.574 56.287 -0.078 0.000 0.929 185 K CB 0.579 33.047 32.500 -0.053 0.000 0.998 185 K HN 0.043 nan 8.250 nan 0.000 0.479 186 P HA -0.018 nan 4.420 nan 0.000 0.269 186 P C 0.568 177.796 177.300 -0.121 0.000 1.215 186 P CA 0.050 63.090 63.100 -0.100 0.000 0.780 186 P CB 0.459 32.101 31.700 -0.097 0.000 0.898 187 L N 2.064 123.208 121.223 -0.132 0.000 2.081 187 L HA -0.193 4.149 4.340 0.004 0.000 0.212 187 L C 2.201 178.934 176.870 -0.228 0.000 1.080 187 L CA 1.619 56.339 54.840 -0.201 0.000 0.754 187 L CB -0.915 41.033 42.059 -0.185 0.000 0.893 187 L HN 0.295 nan 8.230 nan 0.000 0.433 188 V N -2.970 116.850 119.914 -0.157 0.000 2.759 188 V HA -0.160 3.963 4.120 0.004 0.000 0.256 188 V C 1.755 177.761 176.094 -0.147 0.000 1.080 188 V CA 1.234 63.447 62.300 -0.144 0.000 1.101 188 V CB -0.586 31.185 31.823 -0.086 0.000 0.698 188 V HN 0.403 nan 8.190 nan 0.000 0.477 189 L N 1.208 122.351 121.223 -0.133 0.000 2.700 189 L HA 0.566 4.909 4.340 0.004 0.000 0.234 189 L C 1.521 178.324 176.870 -0.113 0.000 1.156 189 L CA 0.525 55.310 54.840 -0.091 0.000 0.946 189 L CB -0.145 41.886 42.059 -0.046 0.000 1.216 189 L HN 0.597 nan 8.230 nan 0.000 0.493 190 G N 0.119 108.765 108.800 -0.257 0.000 2.141 190 G HA2 -0.187 3.775 3.960 0.004 0.000 0.195 190 G HA3 -0.187 3.775 3.960 0.004 0.000 0.195 190 G C 0.490 175.326 174.900 -0.107 0.000 1.012 190 G CA -0.264 44.636 45.100 -0.334 0.000 0.696 190 G HN 0.485 nan 8.290 nan 0.000 0.508 191 G N -0.508 108.194 108.800 -0.163 0.000 2.653 191 G HA2 0.585 4.547 3.960 0.004 0.000 0.265 191 G HA3 0.585 4.547 3.960 0.004 0.000 0.265 191 G C 0.289 175.131 174.900 -0.098 0.000 1.237 191 G CA 0.772 45.816 45.100 -0.094 0.000 0.946 191 G HN 1.318 nan 8.290 nan 0.000 0.522 192 S N -1.475 114.189 115.700 -0.060 0.000 2.536 192 S HA 0.452 4.924 4.470 0.004 0.000 0.298 192 S C -0.269 174.310 174.600 -0.034 0.000 1.083 192 S CA -0.852 57.324 58.200 -0.040 0.000 0.995 192 S CB 0.638 63.870 63.200 0.053 0.000 1.058 192 S HN 0.525 nan 8.310 nan 0.000 0.488 193 H N 1.218 120.351 119.070 0.105 0.000 2.757 193 H HA 0.261 4.819 4.556 0.004 0.000 0.370 193 H C 1.472 176.878 175.328 0.130 0.000 1.172 193 H CA 1.508 57.617 56.048 0.101 0.000 1.426 193 H CB 0.447 30.274 29.762 0.110 0.000 1.438 193 H HN 1.171 nan 8.280 nan 0.000 0.612 194 G N 1.969 110.916 108.800 0.245 0.000 2.137 194 G HA2 -0.310 3.652 3.960 0.004 0.000 0.237 194 G HA3 -0.310 3.652 3.960 0.004 0.000 0.237 194 G C 1.331 176.307 174.900 0.127 0.000 1.002 194 G CA 0.564 45.775 45.100 0.186 0.000 0.702 194 G HN 0.606 nan 8.290 nan 0.000 0.515 195 R N 0.013 120.566 120.500 0.089 0.000 2.055 195 R HA 0.130 4.472 4.340 0.004 0.000 0.226 195 R C 2.323 178.620 176.300 -0.006 0.000 1.135 195 R CA 1.300 57.422 56.100 0.035 0.000 0.959 195 R CB -0.402 29.907 30.300 0.015 0.000 0.854 195 R HN 0.571 nan 8.270 nan 0.000 0.431 196 E N 0.894 121.093 120.200 -0.002 0.000 2.108 196 E HA -0.263 4.089 4.350 0.004 0.000 0.203 196 E C 1.224 177.765 176.600 -0.099 0.000 1.022 196 E CA 2.154 58.533 56.400 -0.034 0.000 0.823 196 E CB -0.021 29.679 29.700 0.000 0.000 0.744 196 E HN 0.390 nan 8.360 nan 0.000 0.456 197 S N -0.868 114.778 115.700 -0.090 0.000 2.556 197 S HA 0.366 4.838 4.470 0.004 0.000 0.216 197 S C 1.791 176.259 174.600 -0.219 0.000 0.970 197 S CA 0.269 58.329 58.200 -0.232 0.000 0.912 197 S CB 0.704 63.855 63.200 -0.082 0.000 0.790 197 S HN 0.443 nan 8.310 nan 0.000 0.504 198 A N 2.751 125.510 122.820 -0.100 0.000 1.859 198 A HA -0.147 4.175 4.320 0.004 0.000 0.218 198 A C 2.379 179.905 177.584 -0.097 0.000 1.209 198 A CA 2.592 54.599 52.037 -0.051 0.000 0.639 198 A CB -1.909 17.079 19.000 -0.020 0.000 0.835 198 A HN 0.538 nan 8.150 nan 0.000 0.450 199 T N 0.194 114.666 114.554 -0.137 0.000 2.622 199 T HA -0.036 4.316 4.350 0.004 0.000 0.266 199 T C 2.271 176.861 174.700 -0.184 0.000 1.047 199 T CA 2.115 64.134 62.100 -0.134 0.000 1.159 199 T CB -0.753 68.034 68.868 -0.135 0.000 0.863 199 T HN 0.696 nan 8.240 nan 0.000 0.422 200 A N 1.795 124.407 122.820 -0.346 0.000 1.884 200 A HA -0.239 4.083 4.320 0.004 0.000 0.219 200 A C 2.265 179.659 177.584 -0.317 0.000 1.197 200 A CA 2.103 53.854 52.037 -0.478 0.000 0.637 200 A CB -0.636 17.638 19.000 -1.211 0.000 0.827 200 A HN 0.479 nan 8.150 nan 0.000 0.450 201 K N -1.168 119.050 120.400 -0.303 0.000 2.063 201 K HA -0.127 4.195 4.320 0.004 0.000 0.208 201 K C 2.128 178.762 176.600 0.057 0.000 1.048 201 K CA 1.087 57.352 56.287 -0.037 0.000 0.928 201 K CB -0.494 32.041 32.500 0.059 0.000 0.713 201 K HN 0.513 nan 8.250 nan 0.000 0.442 202 G N 0.761 109.569 108.800 0.013 0.000 2.442 202 G HA2 -0.218 3.744 3.960 0.004 0.000 0.219 202 G HA3 -0.218 3.744 3.960 0.004 0.000 0.219 202 G C 1.534 176.468 174.900 0.056 0.000 1.141 202 G CA 0.731 45.858 45.100 0.046 0.000 0.763 202 G HN 0.103 nan 8.290 nan 0.000 0.554 203 V N 0.945 120.876 119.914 0.029 0.000 2.295 203 V HA -0.187 3.935 4.120 0.004 0.000 0.246 203 V C 3.153 179.298 176.094 0.086 0.000 1.049 203 V CA 2.368 64.699 62.300 0.051 0.000 1.024 203 V CB -1.024 30.815 31.823 0.026 0.000 0.648 203 V HN 0.386 nan 8.190 nan 0.000 0.447 204 T N 0.437 115.066 114.554 0.126 0.000 2.737 204 T HA -0.176 4.176 4.350 0.004 0.000 0.269 204 T C 1.770 176.551 174.700 0.134 0.000 1.040 204 T CA 1.885 64.113 62.100 0.212 0.000 1.142 204 T CB -0.335 68.818 68.868 0.476 0.000 0.861 204 T HN 0.380 nan 8.240 nan 0.000 0.456 205 I N 0.522 121.157 120.570 0.108 0.000 2.315 205 I HA -0.153 4.019 4.170 0.004 0.000 0.248 205 I C 2.568 178.645 176.117 -0.067 0.000 1.117 205 I CA 0.728 62.051 61.300 0.038 0.000 1.404 205 I CB -0.450 37.589 38.000 0.065 0.000 1.071 205 I HN 0.324 nan 8.210 nan 0.000 0.419 206 C N 0.681 119.970 119.300 -0.018 0.000 2.440 206 C HA -0.083 4.380 4.460 0.004 0.000 0.278 206 C C 2.728 177.624 174.990 -0.156 0.000 1.295 206 C CA 0.405 59.384 59.018 -0.065 0.000 1.738 206 C CB -0.762 27.090 27.740 0.186 0.000 1.987 206 C HN 0.426 nan 8.230 nan 0.000 0.492 207 I N 0.935 121.485 120.570 -0.033 0.000 2.142 207 I HA -0.223 3.949 4.170 0.004 0.000 0.240 207 I C 2.559 178.624 176.117 -0.086 0.000 1.078 207 I CA 1.603 62.894 61.300 -0.016 0.000 1.343 207 I CB -0.469 37.560 38.000 0.050 0.000 1.046 207 I HN 0.346 nan 8.210 nan 0.000 0.405 208 K N 0.332 120.680 120.400 -0.087 0.000 2.044 208 K HA -0.267 4.055 4.320 0.004 0.000 0.210 208 K C 2.122 178.593 176.600 -0.216 0.000 1.049 208 K CA 1.813 58.033 56.287 -0.111 0.000 0.927 208 K CB -0.212 32.242 32.500 -0.078 0.000 0.713 208 K HN 0.118 nan 8.250 nan 0.000 0.443 209 E N 0.631 120.604 120.200 -0.379 0.000 2.110 209 E HA -0.121 4.231 4.350 0.004 0.000 0.193 209 E C 1.753 177.938 176.600 -0.693 0.000 0.988 209 E CA 1.295 57.331 56.400 -0.608 0.000 0.804 209 E CB -0.119 29.010 29.700 -0.951 0.000 0.745 209 E HN 0.328 nan 8.360 nan 0.000 0.458 210 A N 0.657 123.087 122.820 -0.650 0.000 1.902 210 A HA -0.072 4.250 4.320 0.004 0.000 0.217 210 A C 2.407 179.934 177.584 -0.094 0.000 1.181 210 A CA 1.917 53.852 52.037 -0.170 0.000 0.623 210 A CB -0.983 18.067 19.000 0.084 0.000 0.818 210 A HN 0.350 nan 8.150 nan 0.000 0.443 211 A N 0.122 122.878 122.820 -0.107 0.000 1.873 211 A HA -0.249 4.073 4.320 0.004 0.000 0.218 211 A C 2.101 179.641 177.584 -0.072 0.000 1.193 211 A CA 2.065 54.066 52.037 -0.061 0.000 0.629 211 A CB -0.600 18.366 19.000 -0.056 0.000 0.826 211 A HN 0.547 nan 8.150 nan 0.000 0.447 212 K N -0.556 119.775 120.400 -0.115 0.000 2.113 212 K HA -0.182 4.140 4.320 0.004 0.000 0.208 212 K C 1.991 178.534 176.600 -0.095 0.000 1.047 212 K CA 1.561 57.786 56.287 -0.103 0.000 0.928 212 K CB -0.129 32.295 32.500 -0.127 0.000 0.716 212 K HN 0.264 nan 8.250 nan 0.000 0.446 213 K N 0.371 120.687 120.400 -0.139 0.000 2.148 213 K HA -0.054 4.268 4.320 0.004 0.000 0.204 213 K C 1.676 178.268 176.600 -0.014 0.000 1.050 213 K CA 0.970 57.168 56.287 -0.149 0.000 0.942 213 K CB 0.055 32.314 32.500 -0.401 0.000 0.724 213 K HN 0.042 nan 8.250 nan 0.000 0.446 214 R N 0.100 120.603 120.500 0.006 0.000 2.388 214 R HA 0.093 4.435 4.340 0.004 0.000 0.247 214 R C 0.388 176.701 176.300 0.022 0.000 0.931 214 R CA 0.321 56.445 56.100 0.041 0.000 1.082 214 R CB -0.252 30.081 30.300 0.055 0.000 1.135 214 R HN 0.387 nan 8.270 nan 0.000 0.525 215 G N 1.881 110.683 108.800 0.004 0.000 2.305 215 G HA2 -0.267 3.695 3.960 0.004 0.000 0.287 215 G HA3 -0.267 3.695 3.960 0.004 0.000 0.287 215 G C 0.086 174.987 174.900 0.000 0.000 1.036 215 G CA 0.122 45.222 45.100 0.001 0.000 0.887 215 G HN 0.337 nan 8.290 nan 0.000 0.505 216 I N 0.794 121.361 120.570 -0.005 0.000 2.330 216 I HA 0.170 4.343 4.170 0.004 0.000 0.286 216 I C 0.194 176.304 176.117 -0.012 0.000 1.025 216 I CA -0.869 60.429 61.300 -0.002 0.000 1.197 216 I CB 1.027 39.031 38.000 0.006 0.000 1.358 216 I HN 0.023 nan 8.210 nan 0.000 0.467 217 D N 5.937 126.330 120.400 -0.012 0.000 2.493 217 D HA -0.006 4.636 4.640 0.004 0.000 0.240 217 D C 1.161 177.451 176.300 -0.017 0.000 1.142 217 D CA 0.181 54.170 54.000 -0.018 0.000 0.872 217 D CB 1.260 42.051 40.800 -0.016 0.000 1.173 217 D HN 0.345 nan 8.370 nan 0.000 0.467 218 I N 3.888 124.444 120.570 -0.024 0.000 2.439 218 I HA -0.200 3.972 4.170 0.004 0.000 0.251 218 I C 2.055 178.159 176.117 -0.023 0.000 1.139 218 I CA 0.947 62.234 61.300 -0.022 0.000 1.438 218 I CB -0.395 37.586 38.000 -0.032 0.000 1.085 218 I HN 0.424 nan 8.210 nan 0.000 0.427 219 K N 0.307 120.689 120.400 -0.031 0.000 2.360 219 K HA -0.118 4.204 4.320 0.004 0.000 0.201 219 K C 1.660 178.242 176.600 -0.029 0.000 1.046 219 K CA 1.270 57.535 56.287 -0.037 0.000 0.940 219 K CB -0.182 32.295 32.500 -0.038 0.000 0.748 219 K HN 0.435 nan 8.250 nan 0.000 0.465 220 G N -0.149 108.640 108.800 -0.017 0.000 3.443 220 G HA2 0.252 4.215 3.960 0.004 0.000 0.252 220 G HA3 0.252 4.215 3.960 0.004 0.000 0.252 220 G C -0.036 174.865 174.900 0.002 0.000 1.015 220 G CA -0.078 45.016 45.100 -0.010 0.000 0.891 220 G HN 0.236 nan 8.290 nan 0.000 0.510 221 A N 1.415 124.238 122.820 0.005 0.000 2.566 221 A HA 0.378 4.701 4.320 0.004 0.000 0.245 221 A C 0.578 178.180 177.584 0.029 0.000 1.056 221 A CA -0.011 52.036 52.037 0.017 0.000 0.757 221 A CB -0.008 19.002 19.000 0.016 0.000 0.979 221 A HN 0.390 nan 8.150 nan 0.000 0.508 222 R N 2.226 122.748 120.500 0.037 0.000 2.288 222 R HA 0.325 4.667 4.340 0.004 0.000 0.330 222 R C -0.917 175.421 176.300 0.063 0.000 1.069 222 R CA -0.220 55.911 56.100 0.051 0.000 0.941 222 R CB 0.367 30.704 30.300 0.062 0.000 0.998 222 R HN 0.439 nan 8.270 nan 0.000 0.452 223 V N 4.056 124.012 119.914 0.070 0.000 2.513 223 V HA 0.338 4.460 4.120 0.004 0.000 0.299 223 V C 0.020 176.170 176.094 0.093 0.000 1.035 223 V CA -0.847 61.501 62.300 0.081 0.000 0.889 223 V CB 2.130 34.005 31.823 0.087 0.000 0.988 223 V HN 0.411 nan 8.190 nan 0.000 0.440 224 V N 5.120 125.090 119.914 0.094 0.000 2.407 224 V HA 0.431 4.553 4.120 0.004 0.000 0.291 224 V C -0.374 175.781 176.094 0.102 0.000 1.018 224 V CA -0.526 61.834 62.300 0.100 0.000 0.842 224 V CB 1.963 33.843 31.823 0.095 0.000 0.996 224 V HN 0.628 nan 8.190 nan 0.000 0.426 225 V N 5.165 125.151 119.914 0.120 0.000 2.334 225 V HA 0.380 4.502 4.120 0.004 0.000 0.281 225 V C 0.118 176.293 176.094 0.135 0.000 1.016 225 V CA -0.488 61.893 62.300 0.134 0.000 0.832 225 V CB 1.396 33.325 31.823 0.178 0.000 0.999 225 V HN 0.926 nan 8.190 nan 0.000 0.439 226 Q N 3.380 123.243 119.800 0.105 0.000 2.286 226 Q HA 0.538 4.880 4.340 0.004 0.000 0.257 226 Q C 0.396 176.460 176.000 0.107 0.000 0.941 226 Q CA 0.535 56.395 55.803 0.096 0.000 0.912 226 Q CB 1.310 30.087 28.738 0.065 0.000 1.192 226 Q HN 1.180 nan 8.270 nan 0.000 0.410 227 G N 3.659 112.536 108.800 0.127 0.000 3.421 227 G HA2 -0.255 3.707 3.960 0.004 0.000 0.656 227 G HA3 -0.255 3.707 3.960 0.004 0.000 0.656 227 G C -0.876 174.149 174.900 0.208 0.000 1.007 227 G CA -0.431 44.750 45.100 0.135 0.000 0.811 227 G HN 0.641 nan 8.290 nan 0.000 0.433 228 F N 4.126 124.107 119.950 0.051 0.000 2.925 228 F HA 0.493 5.022 4.527 0.004 0.000 0.302 228 F C 1.476 177.305 175.800 0.048 0.000 1.189 228 F CA 0.161 58.192 58.000 0.051 0.000 1.346 228 F CB -0.011 39.020 39.000 0.051 0.000 0.954 228 F HN 0.633 nan 8.300 nan 0.000 0.506 229 G N 0.667 109.471 108.800 0.006 0.000 2.751 229 G HA2 -0.146 3.816 3.960 0.004 0.000 0.187 229 G HA3 -0.146 3.816 3.960 0.004 0.000 0.187 229 G C 1.181 176.014 174.900 -0.111 0.000 1.733 229 G CA 0.469 45.553 45.100 -0.026 0.000 0.898 229 G HN 0.343 nan 8.290 nan 0.000 0.408 230 N N -0.606 118.047 118.700 -0.078 0.000 2.591 230 N HA 0.087 4.829 4.740 0.004 0.000 0.200 230 N C 2.292 177.755 175.510 -0.077 0.000 1.040 230 N CA 0.671 53.672 53.050 -0.081 0.000 0.911 230 N CB 0.410 38.862 38.487 -0.058 0.000 1.259 230 N HN 0.275 nan 8.380 nan 0.000 0.438 231 A N 0.497 123.273 122.820 -0.072 0.000 1.975 231 A HA 0.188 4.510 4.320 0.004 0.000 0.215 231 A C 2.105 179.679 177.584 -0.016 0.000 1.170 231 A CA 1.512 53.505 52.037 -0.072 0.000 0.656 231 A CB -0.945 18.003 19.000 -0.087 0.000 0.821 231 A HN 0.392 nan 8.150 nan 0.000 0.449 232 G N 0.596 109.381 108.800 -0.026 0.000 2.453 232 G HA2 -0.245 3.717 3.960 0.004 0.000 0.215 232 G HA3 -0.245 3.717 3.960 0.004 0.000 0.215 232 G C 2.037 176.903 174.900 -0.057 0.000 1.201 232 G CA 2.051 47.157 45.100 0.010 0.000 0.784 232 G HN 0.848 nan 8.290 nan 0.000 0.545 233 S N -0.136 115.355 115.700 -0.349 0.000 2.365 233 S HA -0.297 4.175 4.470 0.004 0.000 0.225 233 S C 2.180 176.651 174.600 -0.215 0.000 1.039 233 S CA 1.792 59.560 58.200 -0.719 0.000 1.033 233 S CB -0.883 61.757 63.200 -0.933 0.000 0.887 233 S HN 0.529 nan 8.310 nan 0.000 0.447 234 Y N 2.303 122.475 120.300 -0.213 0.000 2.128 234 Y HA -0.068 4.485 4.550 0.004 0.000 0.284 234 Y C 2.189 178.036 175.900 -0.087 0.000 1.154 234 Y CA 1.775 59.785 58.100 -0.150 0.000 1.149 234 Y CB -0.383 37.956 38.460 -0.201 0.000 0.976 234 Y HN 0.219 nan 8.280 nan 0.000 0.505 235 L N -0.277 121.073 121.223 0.211 0.000 2.083 235 L HA -0.250 4.092 4.340 0.004 0.000 0.209 235 L C 2.788 179.767 176.870 0.183 0.000 1.083 235 L CA 1.091 56.052 54.840 0.201 0.000 0.752 235 L CB -0.921 41.232 42.059 0.157 0.000 0.899 235 L HN 0.368 nan 8.230 nan 0.000 0.433 236 A N 0.592 123.509 122.820 0.162 0.000 1.877 236 A HA -0.263 4.059 4.320 0.004 0.000 0.216 236 A C 2.322 180.022 177.584 0.193 0.000 1.186 236 A CA 2.053 54.217 52.037 0.211 0.000 0.620 236 A CB -0.435 18.776 19.000 0.351 0.000 0.822 236 A HN 0.337 nan 8.150 nan 0.000 0.443 237 K N -1.401 119.073 120.400 0.124 0.000 2.147 237 K HA -0.120 4.203 4.320 0.004 0.000 0.205 237 K C 1.501 178.209 176.600 0.180 0.000 1.049 237 K CA 1.588 57.947 56.287 0.119 0.000 0.936 237 K CB -0.483 32.013 32.500 -0.006 0.000 0.722 237 K HN 0.277 nan 8.250 nan 0.000 0.446 238 F N 0.465 120.356 119.950 -0.099 0.000 2.206 238 F HA -0.045 4.484 4.527 0.004 0.000 0.298 238 F C 1.964 177.768 175.800 0.006 0.000 1.090 238 F CA 1.010 58.968 58.000 -0.070 0.000 1.323 238 F CB -0.153 38.824 39.000 -0.037 0.000 1.028 238 F HN 0.036 nan 8.300 nan 0.000 0.492 239 M N -1.193 118.526 119.600 0.199 0.000 2.123 239 M HA -0.175 4.307 4.480 0.004 0.000 0.263 239 M C 2.389 178.743 176.300 0.091 0.000 1.069 239 M CA 1.503 56.875 55.300 0.120 0.000 1.133 239 M CB -1.860 30.822 32.600 0.137 0.000 1.356 239 M HN 0.225 nan 8.290 nan 0.000 0.415 240 H N 0.439 119.535 119.070 0.042 0.000 2.422 240 H HA -0.159 4.399 4.556 0.004 0.000 0.298 240 H C 0.790 176.112 175.328 -0.010 0.000 1.098 240 H CA 1.746 57.808 56.048 0.022 0.000 1.315 240 H CB 0.257 30.046 29.762 0.044 0.000 1.382 240 H HN 0.270 nan 8.280 nan 0.000 0.523 241 D N 0.104 120.481 120.400 -0.039 0.000 2.234 241 D HA 0.018 4.660 4.640 0.004 0.000 0.205 241 D C 1.886 178.084 176.300 -0.170 0.000 0.962 241 D CA 0.913 54.833 54.000 -0.133 0.000 0.855 241 D CB -0.137 40.597 40.800 -0.111 0.000 0.951 241 D HN 0.428 nan 8.370 nan 0.000 0.500 242 A N -0.383 122.350 122.820 -0.144 0.000 2.238 242 A HA 0.449 4.771 4.320 0.004 0.000 0.208 242 A C 1.722 179.242 177.584 -0.107 0.000 1.177 242 A CA 0.918 52.875 52.037 -0.133 0.000 0.804 242 A CB -0.230 18.703 19.000 -0.111 0.000 0.823 242 A HN 0.223 nan 8.150 nan 0.000 0.482 243 G N -2.050 106.673 108.800 -0.128 0.000 2.141 243 G HA2 0.118 4.081 3.960 0.004 0.000 0.231 243 G HA3 0.118 4.081 3.960 0.004 0.000 0.231 243 G C 0.352 175.210 174.900 -0.070 0.000 0.984 243 G CA 0.223 45.251 45.100 -0.121 0.000 0.660 243 G HN 1.527 nan 8.290 nan 0.000 0.525 244 A N 0.012 122.811 122.820 -0.035 0.000 2.340 244 A HA 0.659 4.981 4.320 0.004 0.000 0.268 244 A C 0.650 178.254 177.584 0.034 0.000 1.100 244 A CA -0.043 51.999 52.037 0.008 0.000 0.803 244 A CB 0.406 19.427 19.000 0.035 0.000 1.043 244 A HN 0.344 nan 8.150 nan 0.000 0.488 245 K N 2.012 122.431 120.400 0.032 0.000 2.167 245 K HA 0.227 4.549 4.320 0.004 0.000 0.275 245 K C -0.643 175.991 176.600 0.056 0.000 1.103 245 K CA -0.156 56.156 56.287 0.041 0.000 0.963 245 K CB 0.282 32.788 32.500 0.010 0.000 1.243 245 K HN 0.443 nan 8.250 nan 0.000 0.407 246 V N 4.369 124.339 119.914 0.094 0.000 2.304 246 V HA -0.076 4.046 4.120 0.004 0.000 0.239 246 V C 1.334 177.447 176.094 0.032 0.000 1.201 246 V CA 0.354 62.705 62.300 0.084 0.000 1.254 246 V CB 0.179 32.070 31.823 0.114 0.000 1.335 246 V HN 0.564 nan 8.190 nan 0.000 0.491 247 V N 3.748 123.677 119.914 0.024 0.000 3.444 247 V HA 0.335 4.457 4.120 0.004 0.000 0.271 247 V C 1.059 177.157 176.094 0.006 0.000 1.188 247 V CA 1.439 63.713 62.300 -0.044 0.000 1.168 247 V CB -0.269 31.546 31.823 -0.013 0.000 0.810 247 V HN 0.855 nan 8.190 nan 0.000 0.500 248 G N 0.126 108.964 108.800 0.063 0.000 2.752 248 G HA2 0.561 4.523 3.960 0.004 0.000 0.298 248 G HA3 0.561 4.523 3.960 0.004 0.000 0.298 248 G C -1.289 173.648 174.900 0.062 0.000 1.434 248 G CA -0.163 44.992 45.100 0.091 0.000 1.004 248 G HN 0.518 nan 8.290 nan 0.000 0.560 249 I N -1.007 119.571 120.570 0.013 0.000 3.174 249 I HA 0.968 5.140 4.170 0.004 0.000 0.313 249 I C -0.431 175.693 176.117 0.011 0.000 1.155 249 I CA -1.236 60.072 61.300 0.014 0.000 0.977 249 I CB 2.621 40.528 38.000 -0.154 0.000 1.248 249 I HN 0.793 nan 8.210 nan 0.000 0.453 250 S N 0.888 116.634 115.700 0.076 0.000 2.533 250 S HA 0.585 5.058 4.470 0.004 0.000 0.271 250 S C -1.159 173.534 174.600 0.155 0.000 1.143 250 S CA -0.591 57.659 58.200 0.084 0.000 0.891 250 S CB 1.992 65.238 63.200 0.077 0.000 1.105 250 S HN 0.857 nan 8.310 nan 0.000 0.468 251 D N 2.737 123.232 120.400 0.160 0.000 2.871 251 D HA 0.636 5.278 4.640 0.004 0.000 0.223 251 D C 1.327 177.720 176.300 0.155 0.000 1.225 251 D CA 0.109 54.227 54.000 0.197 0.000 1.188 251 D CB -0.577 40.366 40.800 0.238 0.000 1.105 251 D HN 0.757 nan 8.370 nan 0.000 0.444 252 A N -1.959 120.985 122.820 0.206 0.000 2.303 252 A HA 0.197 4.520 4.320 0.004 0.000 0.217 252 A C 0.063 177.580 177.584 -0.112 0.000 1.205 252 A CA -0.052 52.014 52.037 0.049 0.000 0.875 252 A CB -0.352 18.654 19.000 0.010 0.000 0.910 252 A HN 0.405 nan 8.150 nan 0.000 0.501 253 Y N -0.065 120.256 120.300 0.034 0.000 2.699 253 Y HA 0.477 5.029 4.550 0.004 0.000 0.282 253 Y C 1.148 177.061 175.900 0.021 0.000 1.058 253 Y CA -0.113 58.003 58.100 0.026 0.000 1.194 253 Y CB 0.288 38.763 38.460 0.025 0.000 1.193 253 Y HN 0.460 nan 8.280 nan 0.000 0.562 254 G N -0.477 108.390 108.800 0.112 0.000 2.466 254 G HA2 0.288 4.251 3.960 0.004 0.000 0.316 254 G HA3 0.288 4.251 3.960 0.004 0.000 0.316 254 G C -0.375 174.566 174.900 0.069 0.000 1.270 254 G CA -0.556 44.590 45.100 0.076 0.000 0.982 254 G HN 0.668 nan 8.290 nan 0.000 0.506 255 G N -1.647 107.183 108.800 0.051 0.000 2.672 255 G HA2 0.762 4.725 3.960 0.004 0.000 0.292 255 G HA3 0.762 4.725 3.960 0.004 0.000 0.292 255 G C -1.590 173.331 174.900 0.035 0.000 1.375 255 G CA -0.731 44.393 45.100 0.040 0.000 0.890 255 G HN 0.943 nan 8.290 nan 0.000 0.476 256 L N 0.506 121.737 121.223 0.015 0.000 2.317 256 L HA 0.602 4.945 4.340 0.004 0.000 0.281 256 L C -0.743 176.181 176.870 0.091 0.000 1.024 256 L CA -0.944 53.907 54.840 0.017 0.000 0.810 256 L CB 1.487 43.509 42.059 -0.062 0.000 1.240 256 L HN 0.581 nan 8.230 nan 0.000 0.427 257 Y N 2.451 122.731 120.300 -0.034 0.000 2.462 257 Y HA 0.651 5.203 4.550 0.004 0.000 0.346 257 Y C -1.285 174.598 175.900 -0.028 0.000 0.976 257 Y CA -0.990 57.095 58.100 -0.024 0.000 1.044 257 Y CB 1.801 40.254 38.460 -0.012 0.000 1.230 257 Y HN 0.644 nan 8.280 nan 0.000 0.455 258 D N 7.404 127.326 120.400 -0.798 0.000 2.333 258 D HA 0.266 4.909 4.640 0.004 0.000 0.225 258 D C -2.582 173.317 176.300 -0.668 0.000 1.345 258 D CA -1.752 51.879 54.000 -0.615 0.000 0.971 258 D CB 2.078 42.708 40.800 -0.285 0.000 1.451 258 D HN 0.267 nan 8.370 nan 0.000 0.561 259 P HA -0.142 nan 4.420 nan 0.000 0.216 259 P C 1.021 178.209 177.300 -0.187 0.000 1.150 259 P CA 1.032 63.910 63.100 -0.370 0.000 0.843 259 P CB 0.421 32.029 31.700 -0.154 0.000 0.787 260 E N -0.778 119.323 120.200 -0.165 0.000 2.268 260 E HA 0.065 4.417 4.350 0.004 0.000 0.195 260 E C 1.160 177.714 176.600 -0.077 0.000 0.995 260 E CA 1.115 57.457 56.400 -0.096 0.000 0.836 260 E CB -0.550 29.099 29.700 -0.084 0.000 0.763 260 E HN 0.247 nan 8.360 nan 0.000 0.491 261 G N 0.766 109.501 108.800 -0.110 0.000 3.226 261 G HA2 -0.138 3.824 3.960 0.004 0.000 0.685 261 G HA3 -0.138 3.824 3.960 0.004 0.000 0.685 261 G C -0.741 174.125 174.900 -0.057 0.000 1.207 261 G CA -0.745 44.323 45.100 -0.053 0.000 0.877 261 G HN 0.060 nan 8.290 nan 0.000 0.585 262 L N 2.509 123.690 121.223 -0.071 0.000 2.360 262 L HA 0.275 4.617 4.340 0.004 0.000 0.276 262 L C 0.472 177.262 176.870 -0.133 0.000 1.121 262 L CA -0.774 54.001 54.840 -0.108 0.000 0.845 262 L CB 0.800 42.785 42.059 -0.124 0.000 1.143 262 L HN 0.743 nan 8.230 nan 0.000 0.452 263 D N 4.534 124.845 120.400 -0.147 0.000 2.398 263 D HA -0.019 4.623 4.640 0.004 0.000 0.250 263 D C 1.106 177.232 176.300 -0.290 0.000 1.287 263 D CA -0.377 53.477 54.000 -0.243 0.000 0.992 263 D CB 0.706 41.481 40.800 -0.042 0.000 1.071 263 D HN 0.258 nan 8.370 nan 0.000 0.514 264 I N 1.055 121.276 120.570 -0.583 0.000 2.567 264 I HA -0.199 3.973 4.170 0.004 0.000 0.257 264 I C 1.414 177.488 176.117 -0.071 0.000 1.184 264 I CA 0.745 61.911 61.300 -0.223 0.000 1.451 264 I CB -0.578 37.334 38.000 -0.146 0.000 1.089 264 I HN 0.304 nan 8.210 nan 0.000 0.441 265 D N 0.017 120.332 120.400 -0.142 0.000 2.183 265 D HA -0.197 4.445 4.640 0.004 0.000 0.203 265 D C 2.027 178.359 176.300 0.054 0.000 0.969 265 D CA 0.810 54.819 54.000 0.015 0.000 0.842 265 D CB -0.135 40.709 40.800 0.075 0.000 0.957 265 D HN 0.415 nan 8.370 nan 0.000 0.484 266 Y N 0.817 121.082 120.300 -0.058 0.000 2.574 266 Y HA -0.062 4.490 4.550 0.004 0.000 0.294 266 Y C 1.645 177.534 175.900 -0.018 0.000 1.142 266 Y CA 1.069 59.149 58.100 -0.034 0.000 1.314 266 Y CB 0.074 38.504 38.460 -0.050 0.000 0.991 266 Y HN -0.058 nan 8.280 nan 0.000 0.555 267 L N -1.676 119.602 121.223 0.091 0.000 2.642 267 L HA 0.082 4.424 4.340 0.004 0.000 0.233 267 L C 1.649 178.624 176.870 0.175 0.000 1.077 267 L CA -0.020 54.879 54.840 0.098 0.000 0.879 267 L CB -0.072 42.016 42.059 0.048 0.000 1.151 267 L HN 0.103 nan 8.230 nan 0.000 0.495 268 L N 0.215 121.531 121.223 0.155 0.000 2.141 268 L HA -0.123 4.219 4.340 0.004 0.000 0.209 268 L C 1.017 177.912 176.870 0.042 0.000 1.094 268 L CA 1.179 56.094 54.840 0.125 0.000 0.763 268 L CB -0.224 41.873 42.059 0.064 0.000 0.908 268 L HN 0.181 nan 8.230 nan 0.000 0.437 269 D N -0.325 120.062 120.400 -0.022 0.000 2.336 269 D HA 0.117 4.759 4.640 0.004 0.000 0.228 269 D C 0.356 176.585 176.300 -0.119 0.000 1.120 269 D CA 0.230 54.186 54.000 -0.074 0.000 0.839 269 D CB 0.308 41.047 40.800 -0.102 0.000 0.932 269 D HN 0.211 nan 8.370 nan 0.000 0.509 287 N N 0.067 118.773 118.700 0.010 0.000 2.300 287 N HA 0.018 4.761 4.740 0.004 0.000 0.179 287 N C 1.947 177.460 175.510 0.005 0.000 1.016 287 N CA 1.301 54.358 53.050 0.012 0.000 0.876 287 N CB -0.206 38.286 38.487 0.008 0.000 0.979 287 N HN 0.686 nan 8.380 nan 0.000 0.432 288 Q N 1.121 120.921 119.800 -0.001 0.000 2.030 288 Q HA -0.227 4.115 4.340 0.004 0.000 0.204 288 Q C 1.377 177.369 176.000 -0.012 0.000 0.986 288 Q CA 1.651 57.451 55.803 -0.005 0.000 0.843 288 Q CB -0.068 28.666 28.738 -0.007 0.000 0.904 288 Q HN 0.375 nan 8.270 nan 0.000 0.420 289 E N 0.567 120.756 120.200 -0.020 0.000 2.051 289 E HA -0.188 4.164 4.350 0.004 0.000 0.192 289 E C 2.085 178.656 176.600 -0.047 0.000 0.991 289 E CA 1.309 57.683 56.400 -0.044 0.000 0.799 289 E CB -0.214 29.456 29.700 -0.051 0.000 0.748 289 E HN 0.419 nan 8.360 nan 0.000 0.449 290 L N 0.570 121.784 121.223 -0.014 0.000 2.042 290 L HA -0.210 4.133 4.340 0.004 0.000 0.210 290 L C 1.968 178.846 176.870 0.013 0.000 1.076 290 L CA 1.376 56.223 54.840 0.011 0.000 0.749 290 L CB -0.046 42.035 42.059 0.038 0.000 0.893 290 L HN 0.156 nan 8.230 nan 0.000 0.432 291 L N -0.802 120.427 121.223 0.009 0.000 2.217 291 L HA -0.104 4.238 4.340 0.004 0.000 0.211 291 L C 1.895 178.766 176.870 0.002 0.000 1.107 291 L CA 0.859 55.707 54.840 0.013 0.000 0.783 291 L CB -0.378 41.688 42.059 0.012 0.000 0.919 291 L HN 0.299 nan 8.230 nan 0.000 0.442 292 E N 0.204 120.394 120.200 -0.016 0.000 2.445 292 E HA 0.116 4.468 4.350 0.004 0.000 0.189 292 E C 0.207 176.777 176.600 -0.050 0.000 1.069 292 E CA -0.253 56.132 56.400 -0.025 0.000 0.871 292 E CB 0.239 29.921 29.700 -0.029 0.000 0.991 292 E HN 0.404 nan 8.360 nan 0.000 0.481 293 L N 1.850 123.041 121.223 -0.053 0.000 2.453 293 L HA 0.021 4.364 4.340 0.004 0.000 0.272 293 L C 0.484 177.351 176.870 -0.005 0.000 1.182 293 L CA -0.306 54.486 54.840 -0.080 0.000 0.858 293 L CB 0.300 42.347 42.059 -0.019 0.000 1.120 293 L HN -0.004 nan 8.230 nan 0.000 0.474 294 D N 3.266 123.666 120.400 -0.000 0.000 2.346 294 D HA 0.178 4.820 4.640 0.004 0.000 0.267 294 D C -0.437 175.917 176.300 0.089 0.000 1.320 294 D CA -0.155 53.873 54.000 0.046 0.000 0.951 294 D CB 0.135 40.966 40.800 0.051 0.000 1.079 294 D HN 0.552 nan 8.370 nan 0.000 0.509 295 C N 1.945 121.288 119.300 0.072 0.000 3.285 295 C HA 0.577 5.039 4.460 0.004 0.000 0.320 295 C C 0.825 175.850 174.990 0.059 0.000 1.411 295 C CA -0.715 58.349 59.018 0.078 0.000 1.429 295 C CB 1.643 29.437 27.740 0.089 0.000 1.812 295 C HN 0.450 nan 8.230 nan 0.000 0.454 296 D N 0.310 120.744 120.400 0.057 0.000 2.259 296 D HA 0.239 4.882 4.640 0.004 0.000 0.216 296 D C 0.180 176.511 176.300 0.051 0.000 0.961 296 D CA 1.311 55.340 54.000 0.048 0.000 0.878 296 D CB 0.296 41.120 40.800 0.041 0.000 1.009 296 D HN 0.623 nan 8.370 nan 0.000 0.490 297 I N 1.604 122.208 120.570 0.057 0.000 2.439 297 I HA 0.185 4.357 4.170 0.004 0.000 0.285 297 I C -1.135 175.022 176.117 0.067 0.000 1.021 297 I CA -0.897 60.439 61.300 0.061 0.000 1.091 297 I CB 2.576 40.612 38.000 0.059 0.000 1.242 297 I HN -0.199 nan 8.210 nan 0.000 0.439 298 L N 8.710 129.971 121.223 0.063 0.000 2.265 298 L HA 0.510 4.852 4.340 0.004 0.000 0.289 298 L C -0.648 176.260 176.870 0.064 0.000 1.033 298 L CA -0.265 54.613 54.840 0.062 0.000 0.814 298 L CB 1.410 43.500 42.059 0.051 0.000 1.203 298 L HN 0.338 nan 8.230 nan 0.000 0.423 299 V N 7.344 127.300 119.914 0.070 0.000 2.257 299 V HA 0.354 4.476 4.120 0.004 0.000 0.269 299 V C -2.155 173.977 176.094 0.062 0.000 1.040 299 V CA -1.428 60.914 62.300 0.069 0.000 0.813 299 V CB 0.735 32.607 31.823 0.082 0.000 1.065 299 V HN 0.699 nan 8.190 nan 0.000 0.457 300 P HA 0.218 nan 4.420 nan 0.000 0.268 300 P C 0.254 177.573 177.300 0.033 0.000 1.282 300 P CA 0.256 63.380 63.100 0.039 0.000 0.880 300 P CB 0.705 32.421 31.700 0.027 0.000 0.971 301 A N 2.863 125.708 122.820 0.041 0.000 2.827 301 A HA 0.635 4.957 4.320 0.004 0.000 0.300 301 A C 0.861 178.458 177.584 0.023 0.000 1.237 301 A CA 0.229 52.283 52.037 0.029 0.000 0.964 301 A CB -0.215 18.810 19.000 0.041 0.000 1.143 301 A HN 0.457 nan 8.150 nan 0.000 0.554 302 A N 0.212 123.043 122.820 0.019 0.000 2.970 302 A HA 0.823 5.145 4.320 0.004 0.000 0.197 302 A C 0.376 177.960 177.584 -0.001 0.000 1.411 302 A CA 0.291 52.337 52.037 0.015 0.000 1.518 302 A CB -0.207 18.809 19.000 0.026 0.000 1.658 302 A HN 0.805 nan 8.150 nan 0.000 0.539 303 I N -1.323 119.246 120.570 -0.001 0.000 3.205 303 I HA 0.583 4.755 4.170 0.004 0.000 0.310 303 I C -0.218 175.892 176.117 -0.012 0.000 1.089 303 I CA -0.832 60.462 61.300 -0.010 0.000 1.023 303 I CB 1.412 39.407 38.000 -0.009 0.000 1.269 303 I HN 0.743 nan 8.210 nan 0.000 0.512 304 E N 0.779 120.969 120.200 -0.016 0.000 2.373 304 E HA 0.249 4.601 4.350 0.004 0.000 0.263 304 E C -0.807 175.788 176.600 -0.009 0.000 1.073 304 E CA -0.472 55.919 56.400 -0.015 0.000 0.894 304 E CB 0.316 30.004 29.700 -0.020 0.000 1.008 304 E HN 0.800 nan 8.360 nan 0.000 0.420 305 N N 1.340 120.036 118.700 -0.006 0.000 2.780 305 N HA -0.171 4.571 4.740 0.004 0.000 0.247 305 N C 0.171 175.679 175.510 -0.002 0.000 1.076 305 N CA 0.187 53.236 53.050 -0.003 0.000 0.688 305 N CB -0.523 37.963 38.487 -0.002 0.000 0.957 305 N HN 0.530 nan 8.380 nan 0.000 0.551 306 Q N 0.019 119.818 119.800 -0.001 0.000 2.204 306 Q HA 0.210 4.552 4.340 0.004 0.000 0.198 306 Q C 0.757 176.757 176.000 -0.000 0.000 0.946 306 Q CA 0.896 56.700 55.803 0.001 0.000 0.859 306 Q CB 0.545 29.286 28.738 0.005 0.000 0.946 306 Q HN 0.603 nan 8.270 nan 0.000 0.474 307 I N 2.672 123.240 120.570 -0.003 0.000 2.310 307 I HA 0.136 4.308 4.170 0.004 0.000 0.287 307 I C -0.031 176.077 176.117 -0.014 0.000 1.073 307 I CA -0.292 61.003 61.300 -0.009 0.000 1.216 307 I CB 0.747 38.740 38.000 -0.011 0.000 1.415 307 I HN -0.035 nan 8.210 nan 0.000 0.480 308 T N 0.062 114.608 114.554 -0.013 0.000 2.942 308 T HA 0.235 4.587 4.350 0.004 0.000 0.289 308 T C 0.948 175.638 174.700 -0.016 0.000 1.044 308 T CA -0.764 61.331 62.100 -0.010 0.000 1.023 308 T CB 2.224 71.092 68.868 0.001 0.000 1.123 308 T HN 0.600 nan 8.240 nan 0.000 0.512 309 E N 0.249 120.445 120.200 -0.007 0.000 2.233 309 E HA -0.304 4.049 4.350 0.004 0.000 0.199 309 E C 1.523 178.152 176.600 0.049 0.000 1.004 309 E CA 1.705 58.110 56.400 0.008 0.000 0.819 309 E CB -0.034 29.684 29.700 0.030 0.000 0.738 309 E HN 0.850 nan 8.360 nan 0.000 0.478 310 E N 0.131 120.353 120.200 0.037 0.000 2.347 310 E HA -0.133 4.219 4.350 0.004 0.000 0.196 310 E C 1.009 177.641 176.600 0.054 0.000 1.008 310 E CA 1.214 57.642 56.400 0.047 0.000 0.852 310 E CB 0.165 29.882 29.700 0.027 0.000 0.783 310 E HN 0.373 nan 8.360 nan 0.000 0.505 311 N N -1.435 117.287 118.700 0.037 0.000 2.081 311 N HA 0.097 4.839 4.740 0.004 0.000 0.230 311 N C 0.971 176.485 175.510 0.008 0.000 1.351 311 N CA 0.534 53.604 53.050 0.033 0.000 0.840 311 N CB -0.075 38.422 38.487 0.016 0.000 1.189 311 N HN 0.053 nan 8.380 nan 0.000 0.503 312 A N 0.954 123.744 122.820 -0.049 0.000 1.933 312 A HA -0.130 4.193 4.320 0.004 0.000 0.218 312 A C 1.457 178.939 177.584 -0.171 0.000 1.175 312 A CA 1.429 53.380 52.037 -0.144 0.000 0.628 312 A CB -1.086 17.768 19.000 -0.243 0.000 0.814 312 A HN 0.492 nan 8.150 nan 0.000 0.444 313 H N -0.346 118.728 119.070 0.006 0.000 2.546 313 H HA 0.024 4.582 4.556 0.004 0.000 0.277 313 H C 1.439 176.769 175.328 0.004 0.000 1.004 313 H CA 1.007 57.058 56.048 0.005 0.000 1.231 313 H CB 0.032 29.797 29.762 0.004 0.000 1.382 313 H HN 0.451 nan 8.280 nan 0.000 0.580 314 N N 0.279 119.033 118.700 0.090 0.000 2.416 314 N HA -0.020 4.722 4.740 0.004 0.000 0.177 314 N C 0.057 175.584 175.510 0.028 0.000 1.036 314 N CA 0.257 53.338 53.050 0.052 0.000 0.901 314 N CB 0.260 38.768 38.487 0.036 0.000 0.976 314 N HN 0.229 nan 8.380 nan 0.000 0.444 315 I N 2.030 122.611 120.570 0.018 0.000 2.664 315 I HA -0.042 4.130 4.170 0.004 0.000 0.284 315 I C 1.326 177.454 176.117 0.020 0.000 1.154 315 I CA 0.331 61.638 61.300 0.012 0.000 1.402 315 I CB 0.381 38.382 38.000 0.003 0.000 1.395 315 I HN 0.055 nan 8.210 nan 0.000 0.545 316 R N 4.336 124.848 120.500 0.019 0.000 2.200 316 R HA 0.143 4.485 4.340 0.004 0.000 0.208 316 R C 0.823 177.141 176.300 0.031 0.000 1.033 316 R CA 0.196 56.311 56.100 0.024 0.000 1.000 316 R CB -0.081 30.230 30.300 0.019 0.000 0.906 316 R HN 0.709 nan 8.270 nan 0.000 0.462 317 A N 1.887 124.726 122.820 0.033 0.000 2.483 317 A HA 0.036 4.358 4.320 0.004 0.000 0.238 317 A C 1.013 178.622 177.584 0.040 0.000 1.070 317 A CA 0.130 52.191 52.037 0.040 0.000 0.770 317 A CB 0.508 19.534 19.000 0.043 0.000 1.008 317 A HN 0.011 nan 8.150 nan 0.000 0.497 318 K N 0.618 121.046 120.400 0.045 0.000 2.262 318 K HA 0.241 4.563 4.320 0.004 0.000 0.200 318 K C -0.045 176.590 176.600 0.059 0.000 1.049 318 K CA 0.959 57.275 56.287 0.049 0.000 0.979 318 K CB 0.057 32.585 32.500 0.048 0.000 0.773 318 K HN 0.720 nan 8.250 nan 0.000 0.474 319 I N 1.119 121.725 120.570 0.061 0.000 2.533 319 I HA 0.176 4.348 4.170 0.004 0.000 0.290 319 I C -0.978 175.180 176.117 0.068 0.000 1.056 319 I CA -0.939 60.406 61.300 0.075 0.000 1.057 319 I CB 2.642 40.691 38.000 0.082 0.000 1.240 319 I HN -0.390 nan 8.210 nan 0.000 0.423 320 V N 6.984 126.940 119.914 0.069 0.000 2.350 320 V HA 0.338 4.461 4.120 0.004 0.000 0.285 320 V C -0.233 175.904 176.094 0.071 0.000 1.014 320 V CA -0.638 61.698 62.300 0.060 0.000 0.831 320 V CB 1.854 33.701 31.823 0.040 0.000 1.000 320 V HN 0.389 nan 8.190 nan 0.000 0.433 321 V N 5.035 124.995 119.914 0.076 0.000 2.328 321 V HA 0.321 4.443 4.120 0.004 0.000 0.278 321 V C 0.324 176.455 176.094 0.062 0.000 1.021 321 V CA -0.737 61.614 62.300 0.085 0.000 0.838 321 V CB 1.293 33.176 31.823 0.100 0.000 0.999 321 V HN 0.894 nan 8.190 nan 0.000 0.447 322 E N 3.443 123.672 120.200 0.048 0.000 2.366 322 E HA 0.365 4.717 4.350 0.004 0.000 0.266 322 E C 0.484 177.099 176.600 0.025 0.000 1.015 322 E CA 0.094 56.511 56.400 0.029 0.000 0.906 322 E CB 1.152 30.860 29.700 0.013 0.000 0.979 322 E HN 0.772 nan 8.360 nan 0.000 0.443 323 A N 2.503 125.333 122.820 0.017 0.000 2.594 323 A HA 0.554 4.876 4.320 0.004 0.000 0.287 323 A C 0.125 177.700 177.584 -0.016 0.000 1.227 323 A CA 0.230 52.270 52.037 0.004 0.000 0.952 323 A CB 0.454 19.463 19.000 0.014 0.000 1.161 323 A HN 0.571 nan 8.150 nan 0.000 0.524 324 A N 0.337 123.145 122.820 -0.019 0.000 2.568 324 A HA 0.617 4.939 4.320 0.004 0.000 0.291 324 A C -1.264 176.292 177.584 -0.046 0.000 1.159 324 A CA -0.660 51.356 52.037 -0.035 0.000 0.679 324 A CB 0.443 19.428 19.000 -0.025 0.000 1.285 324 A HN 0.411 nan 8.150 nan 0.000 0.428 325 N N 0.438 119.100 118.700 -0.063 0.000 2.444 325 N HA 0.418 5.160 4.740 0.004 0.000 0.271 325 N C 0.648 176.123 175.510 -0.059 0.000 1.069 325 N CA 0.394 53.394 53.050 -0.083 0.000 0.965 325 N CB 0.867 39.285 38.487 -0.116 0.000 1.092 325 N HN 2.057 nan 8.380 nan 0.000 0.476 326 G N 2.780 111.550 108.800 -0.051 0.000 2.421 326 G HA2 -0.200 3.762 3.960 0.004 0.000 0.300 326 G HA3 -0.200 3.762 3.960 0.004 0.000 0.300 326 G C -1.644 173.246 174.900 -0.016 0.000 0.974 326 G CA -0.012 45.073 45.100 -0.025 0.000 1.062 326 G HN 0.623 nan 8.290 nan 0.000 0.514 327 P HA 0.047 nan 4.420 nan 0.000 0.223 327 P C 1.124 178.423 177.300 -0.002 0.000 1.151 327 P CA 1.931 65.027 63.100 -0.006 0.000 0.787 327 P CB 0.460 32.160 31.700 -0.001 0.000 0.788 328 T N -2.170 112.384 114.554 -0.001 0.000 2.809 328 T HA 0.438 4.790 4.350 0.004 0.000 0.284 328 T C 0.229 174.930 174.700 0.003 0.000 0.992 328 T CA -0.569 61.530 62.100 -0.002 0.000 0.957 328 T CB 0.708 69.573 68.868 -0.005 0.000 0.942 328 T HN -0.036 nan 8.240 nan 0.000 0.439 329 T N 2.714 117.270 114.554 0.002 0.000 2.616 329 T HA 0.159 4.511 4.350 0.004 0.000 0.327 329 T C 1.555 176.262 174.700 0.012 0.000 1.049 329 T CA -0.317 61.788 62.100 0.009 0.000 1.022 329 T CB 0.086 68.957 68.868 0.006 0.000 1.009 329 T HN 0.440 nan 8.240 nan 0.000 0.535 330 L N 0.649 121.885 121.223 0.021 0.000 2.027 330 L HA 0.054 4.396 4.340 0.004 0.000 0.206 330 L C 2.871 179.747 176.870 0.011 0.000 1.074 330 L CA 1.721 56.577 54.840 0.026 0.000 0.745 330 L CB -1.221 40.859 42.059 0.036 0.000 0.898 330 L HN 0.755 nan 8.230 nan 0.000 0.433 331 E N 0.323 120.526 120.200 0.006 0.000 2.023 331 E HA -0.181 4.171 4.350 0.004 0.000 0.196 331 E C 2.361 178.944 176.600 -0.029 0.000 1.003 331 E CA 1.331 57.728 56.400 -0.005 0.000 0.809 331 E CB -0.900 28.800 29.700 0.001 0.000 0.755 331 E HN 0.460 nan 8.360 nan 0.000 0.449 332 G N 0.499 109.279 108.800 -0.034 0.000 2.505 332 G HA2 -0.351 3.611 3.960 0.004 0.000 0.220 332 G HA3 -0.351 3.611 3.960 0.004 0.000 0.220 332 G C 1.648 176.517 174.900 -0.052 0.000 1.145 332 G CA 1.695 46.761 45.100 -0.057 0.000 0.761 332 G HN 0.251 nan 8.290 nan 0.000 0.571 333 T N 0.572 115.109 114.554 -0.028 0.000 2.746 333 T HA -0.114 4.238 4.350 0.004 0.000 0.267 333 T C 2.238 176.921 174.700 -0.029 0.000 1.039 333 T CA 1.736 63.822 62.100 -0.024 0.000 1.142 333 T CB -0.142 68.720 68.868 -0.010 0.000 0.866 333 T HN 0.523 nan 8.240 nan 0.000 0.444 334 K N 1.240 121.625 120.400 -0.025 0.000 1.985 334 K HA -0.068 4.254 4.320 0.004 0.000 0.210 334 K C 2.130 178.707 176.600 -0.039 0.000 1.047 334 K CA 1.265 57.539 56.287 -0.023 0.000 0.932 334 K CB -0.536 31.958 32.500 -0.009 0.000 0.716 334 K HN 0.113 nan 8.250 nan 0.000 0.439 335 I N 1.663 122.189 120.570 -0.074 0.000 2.113 335 I HA -0.314 3.858 4.170 0.004 0.000 0.242 335 I C 2.386 178.437 176.117 -0.110 0.000 1.064 335 I CA 1.625 62.840 61.300 -0.143 0.000 1.320 335 I CB -1.305 36.492 38.000 -0.340 0.000 1.028 335 I HN 0.283 nan 8.210 nan 0.000 0.406 336 L N 0.074 121.242 121.223 -0.092 0.000 2.129 336 L HA -0.241 4.102 4.340 0.004 0.000 0.212 336 L C 2.767 179.621 176.870 -0.027 0.000 1.087 336 L CA 1.528 56.337 54.840 -0.052 0.000 0.757 336 L CB -0.648 41.389 42.059 -0.036 0.000 0.896 336 L HN 0.292 nan 8.230 nan 0.000 0.434 337 S N -0.311 115.372 115.700 -0.028 0.000 2.355 337 S HA -0.175 4.298 4.470 0.004 0.000 0.222 337 S C 1.600 176.194 174.600 -0.011 0.000 1.031 337 S CA 1.413 59.601 58.200 -0.020 0.000 0.993 337 S CB -0.126 63.059 63.200 -0.025 0.000 0.859 337 S HN 0.396 nan 8.310 nan 0.000 0.453 338 D N 1.362 121.758 120.400 -0.006 0.000 2.104 338 D HA -0.037 4.605 4.640 0.004 0.000 0.194 338 D C 1.031 177.343 176.300 0.019 0.000 0.994 338 D CA 0.921 54.928 54.000 0.011 0.000 0.830 338 D CB -0.291 40.526 40.800 0.028 0.000 0.959 338 D HN 0.451 nan 8.370 nan 0.000 0.452 339 R N 0.907 121.418 120.500 0.018 0.000 2.774 339 R HA 0.067 4.409 4.340 0.004 0.000 0.269 339 R C 0.085 176.396 176.300 0.018 0.000 1.068 339 R CA -0.094 56.021 56.100 0.025 0.000 1.180 339 R CB 0.103 30.416 30.300 0.021 0.000 1.077 339 R HN -0.045 nan 8.270 nan 0.000 0.513 340 D N 0.855 121.270 120.400 0.025 0.000 2.519 340 D HA 0.139 4.781 4.640 0.004 0.000 0.238 340 D C -0.202 176.120 176.300 0.037 0.000 1.192 340 D CA 0.018 54.035 54.000 0.029 0.000 0.835 340 D CB -0.287 40.534 40.800 0.034 0.000 0.975 340 D HN 0.297 nan 8.370 nan 0.000 0.490 341 I N 1.527 122.114 120.570 0.029 0.000 2.379 341 I HA 0.061 4.234 4.170 0.004 0.000 0.290 341 I C 0.077 176.219 176.117 0.043 0.000 1.063 341 I CA -0.892 60.429 61.300 0.035 0.000 1.351 341 I CB 0.904 38.916 38.000 0.020 0.000 1.410 341 I HN -0.011 nan 8.210 nan 0.000 0.505 342 L N 8.803 130.070 121.223 0.073 0.000 2.385 342 L HA 0.243 4.585 4.340 0.004 0.000 0.281 342 L C -0.642 176.278 176.870 0.085 0.000 1.106 342 L CA 0.036 54.936 54.840 0.100 0.000 0.856 342 L CB 0.653 42.816 42.059 0.175 0.000 1.186 342 L HN 0.483 nan 8.230 nan 0.000 0.453 343 L N 7.088 128.342 121.223 0.051 0.000 2.277 343 L HA 0.463 4.805 4.340 0.004 0.000 0.284 343 L C -0.808 176.079 176.870 0.029 0.000 1.028 343 L CA -0.217 54.644 54.840 0.034 0.000 0.835 343 L CB 1.255 43.316 42.059 0.003 0.000 1.215 343 L HN 0.388 nan 8.230 nan 0.000 0.425 344 V N 7.612 127.567 119.914 0.068 0.000 2.408 344 V HA 0.350 4.472 4.120 0.004 0.000 0.267 344 V C -1.950 174.162 176.094 0.030 0.000 1.047 344 V CA -1.443 60.900 62.300 0.072 0.000 0.937 344 V CB 0.594 32.536 31.823 0.197 0.000 0.999 344 V HN 0.692 nan 8.190 nan 0.000 0.472 345 P HA 0.112 nan 4.420 nan 0.000 0.271 345 P C 0.566 177.864 177.300 -0.004 0.000 1.216 345 P CA -0.118 62.957 63.100 -0.041 0.000 0.771 345 P CB 0.766 32.396 31.700 -0.117 0.000 0.864 346 D N 2.821 123.219 120.400 -0.004 0.000 2.133 346 D HA -0.180 4.462 4.640 0.004 0.000 0.195 346 D C 1.635 177.939 176.300 0.007 0.000 0.997 346 D CA 1.297 55.294 54.000 -0.004 0.000 0.840 346 D CB -0.402 40.380 40.800 -0.030 0.000 0.947 346 D HN 0.068 nan 8.370 nan 0.000 0.452 347 V N -0.289 119.645 119.914 0.034 0.000 2.568 347 V HA -0.148 3.974 4.120 0.004 0.000 0.253 347 V C 2.124 178.266 176.094 0.081 0.000 1.072 347 V CA 1.713 64.068 62.300 0.092 0.000 1.084 347 V CB -0.230 31.753 31.823 0.266 0.000 0.676 347 V HN 0.368 nan 8.190 nan 0.000 0.469 348 L N 0.080 121.335 121.223 0.053 0.000 2.221 348 L HA 0.390 4.732 4.340 0.004 0.000 0.202 348 L C 2.381 179.295 176.870 0.074 0.000 1.074 348 L CA 2.108 56.984 54.840 0.059 0.000 0.795 348 L CB -0.875 41.205 42.059 0.035 0.000 0.960 348 L HN 0.161 nan 8.230 nan 0.000 0.458 349 A N -0.521 122.340 122.820 0.069 0.000 1.972 349 A HA -0.152 4.170 4.320 0.004 0.000 0.219 349 A C 2.239 179.847 177.584 0.039 0.000 1.169 349 A CA 1.751 53.833 52.037 0.075 0.000 0.635 349 A CB -0.895 18.146 19.000 0.068 0.000 0.810 349 A HN 0.642 nan 8.150 nan 0.000 0.446 350 S N -1.307 114.403 115.700 0.017 0.000 2.540 350 S HA 0.476 4.948 4.470 0.004 0.000 0.218 350 S C 1.402 175.996 174.600 -0.011 0.000 0.977 350 S CA 0.545 58.737 58.200 -0.012 0.000 0.918 350 S CB 0.043 63.222 63.200 -0.034 0.000 0.806 350 S HN 0.750 nan 8.310 nan 0.000 0.496 351 A N 1.316 124.144 122.820 0.012 0.000 2.255 351 A HA 0.415 4.738 4.320 0.004 0.000 0.206 351 A C 1.975 179.555 177.584 -0.007 0.000 1.193 351 A CA 0.681 52.724 52.037 0.010 0.000 0.794 351 A CB -1.255 17.762 19.000 0.029 0.000 0.794 351 A HN 0.615 nan 8.150 nan 0.000 0.481 352 G N 0.243 109.037 108.800 -0.009 0.000 2.421 352 G HA2 -0.031 3.931 3.960 0.004 0.000 0.216 352 G HA3 -0.031 3.931 3.960 0.004 0.000 0.216 352 G C 1.506 176.384 174.900 -0.036 0.000 1.171 352 G CA 1.109 46.200 45.100 -0.015 0.000 0.775 352 G HN 0.606 nan 8.290 nan 0.000 0.543 353 G N 0.599 109.372 108.800 -0.044 0.000 2.459 353 G HA2 -0.199 3.763 3.960 0.004 0.000 0.217 353 G HA3 -0.199 3.763 3.960 0.004 0.000 0.217 353 G C 1.825 176.701 174.900 -0.040 0.000 1.183 353 G CA 1.544 46.617 45.100 -0.046 0.000 0.776 353 G HN 0.336 nan 8.290 nan 0.000 0.552 354 V N 1.011 120.905 119.914 -0.033 0.000 2.332 354 V HA -0.220 3.903 4.120 0.004 0.000 0.248 354 V C 3.130 179.211 176.094 -0.022 0.000 1.055 354 V CA 2.420 64.713 62.300 -0.012 0.000 1.038 354 V CB -1.229 30.595 31.823 0.001 0.000 0.651 354 V HN 0.400 nan 8.190 nan 0.000 0.450 355 T N 0.106 114.604 114.554 -0.093 0.000 2.720 355 T HA -0.161 4.191 4.350 0.004 0.000 0.268 355 T C 1.908 176.296 174.700 -0.520 0.000 1.037 355 T CA 1.738 63.686 62.100 -0.252 0.000 1.144 355 T CB -0.256 68.464 68.868 -0.246 0.000 0.864 355 T HN 0.319 nan 8.240 nan 0.000 0.444 356 V N 1.985 121.726 119.914 -0.288 0.000 2.548 356 V HA -0.123 3.999 4.120 0.004 0.000 0.249 356 V C 2.788 178.886 176.094 0.006 0.000 1.055 356 V CA 1.694 63.920 62.300 -0.123 0.000 1.065 356 V CB -0.774 31.094 31.823 0.074 0.000 0.681 356 V HN 0.658 nan 8.190 nan 0.000 0.462 357 S N 0.132 115.840 115.700 0.013 0.000 2.382 357 S HA -0.290 4.182 4.470 0.004 0.000 0.228 357 S C 2.066 176.773 174.600 0.179 0.000 1.027 357 S CA 1.756 59.997 58.200 0.068 0.000 0.991 357 S CB -0.725 62.495 63.200 0.033 0.000 0.823 357 S HN 0.664 nan 8.310 nan 0.000 0.469 358 Y N 1.674 122.012 120.300 0.065 0.000 2.181 358 Y HA 0.014 4.566 4.550 0.003 0.000 0.288 358 Y C 1.778 177.854 175.900 0.294 0.000 1.146 358 Y CA 1.193 59.409 58.100 0.193 0.000 1.164 358 Y CB -0.843 37.603 38.460 -0.023 0.000 0.982 358 Y HN 0.339 nan 8.280 nan 0.000 0.515 359 F N 0.687 120.577 119.950 -0.100 0.000 2.126 359 F HA -0.246 4.283 4.527 0.003 0.000 0.299 359 F C 2.624 178.163 175.800 -0.435 0.000 1.096 359 F CA 1.272 59.078 58.000 -0.323 0.000 1.255 359 F CB -0.367 38.645 39.000 0.020 0.000 0.997 359 F HN 0.174 nan 8.300 nan 0.000 0.479 360 E N 0.011 120.223 120.200 0.020 0.000 2.085 360 E HA -0.299 4.053 4.350 0.004 0.000 0.194 360 E C 2.034 178.617 176.600 -0.028 0.000 0.994 360 E CA 1.713 58.098 56.400 -0.026 0.000 0.801 360 E CB -0.402 29.331 29.700 0.054 0.000 0.743 360 E HN 0.522 nan 8.360 nan 0.000 0.453 361 W N 0.511 121.746 121.300 -0.108 0.000 2.381 361 W HA -0.181 4.481 4.660 0.003 0.000 0.301 361 W C 1.930 178.358 176.519 -0.152 0.000 1.205 361 W CA 1.487 58.800 57.345 -0.053 0.000 1.285 361 W CB -0.391 29.149 29.460 0.134 0.000 1.133 361 W HN -0.086 nan 8.180 nan 0.000 0.521 362 V N 1.118 120.877 119.914 -0.259 0.000 2.295 362 V HA -0.376 3.747 4.120 0.004 0.000 0.246 362 V C 2.329 178.066 176.094 -0.596 0.000 1.049 362 V CA 2.510 64.511 62.300 -0.498 0.000 1.024 362 V CB -1.176 30.387 31.823 -0.433 0.000 0.648 362 V HN 0.270 nan 8.190 nan 0.000 0.447 363 Q N -0.087 119.247 119.800 -0.776 0.000 2.096 363 Q HA -0.221 4.121 4.340 0.004 0.000 0.204 363 Q C 2.219 177.737 176.000 -0.804 0.000 0.982 363 Q CA 1.711 56.945 55.803 -0.948 0.000 0.850 363 Q CB -0.314 27.741 28.738 -1.139 0.000 0.901 363 Q HN 0.632 nan 8.270 nan 0.000 0.422 364 N N 0.686 119.079 118.700 -0.511 0.000 2.104 364 N HA -0.136 4.606 4.740 0.004 0.000 0.190 364 N C 1.366 176.688 175.510 -0.314 0.000 1.024 364 N CA 1.090 53.970 53.050 -0.283 0.000 0.853 364 N CB -0.413 37.989 38.487 -0.142 0.000 1.008 364 N HN 0.270 nan 8.380 nan 0.000 0.424 365 N N 1.293 119.711 118.700 -0.471 0.000 2.120 365 N HA -0.111 4.631 4.740 0.004 0.000 0.188 365 N C 1.681 177.034 175.510 -0.260 0.000 1.024 365 N CA 0.913 53.714 53.050 -0.414 0.000 0.852 365 N CB -0.300 37.825 38.487 -0.604 0.000 1.003 365 N HN 0.487 nan 8.380 nan 0.000 0.424 366 Q N -0.632 119.007 119.800 -0.268 0.000 2.172 366 Q HA 0.097 4.439 4.340 0.004 0.000 0.200 366 Q C 0.861 176.800 176.000 -0.102 0.000 0.964 366 Q CA 0.799 56.511 55.803 -0.152 0.000 0.855 366 Q CB 0.099 28.780 28.738 -0.094 0.000 0.918 366 Q HN 0.467 nan 8.270 nan 0.000 0.444 367 G N 0.890 109.578 108.800 -0.187 0.000 2.160 367 G HA2 -0.305 3.657 3.960 0.004 0.000 0.251 367 G HA3 -0.305 3.657 3.960 0.004 0.000 0.251 367 G C -0.411 174.482 174.900 -0.013 0.000 1.008 367 G CA 0.341 45.402 45.100 -0.065 0.000 0.724 367 G HN 0.328 nan 8.290 nan 0.000 0.514 368 F N 0.324 120.022 119.950 -0.421 0.000 2.556 368 F HA 0.739 5.268 4.527 0.004 0.000 0.314 368 F C -0.588 174.902 175.800 -0.518 0.000 1.106 368 F CA -1.741 56.117 58.000 -0.235 0.000 0.911 368 F CB 1.261 40.224 39.000 -0.062 0.000 1.190 368 F HN 0.034 nan 8.300 nan 0.000 0.448 369 Y N 3.941 123.831 120.300 -0.684 0.000 2.377 369 Y HA 0.377 4.930 4.550 0.004 0.000 0.339 369 Y C -0.915 174.855 175.900 -0.217 0.000 1.011 369 Y CA -0.832 57.017 58.100 -0.417 0.000 1.093 369 Y CB 1.109 39.382 38.460 -0.312 0.000 1.201 369 Y HN 0.449 nan 8.280 nan 0.000 0.455 370 W N 2.265 123.554 121.300 -0.019 0.000 2.316 370 W HA 0.360 5.022 4.660 0.003 0.000 0.321 370 W C 0.412 177.022 176.519 0.151 0.000 1.203 370 W CA -1.616 55.757 57.345 0.047 0.000 1.214 370 W CB 0.955 30.432 29.460 0.028 0.000 1.169 370 W HN 0.549 nan 8.180 nan 0.000 0.561 371 S N 0.515 116.399 115.700 0.306 0.000 2.580 371 S HA -0.036 4.436 4.470 0.004 0.000 0.266 371 S C 1.064 175.763 174.600 0.165 0.000 1.354 371 S CA -0.030 58.276 58.200 0.178 0.000 1.008 371 S CB 1.081 64.325 63.200 0.073 0.000 0.898 371 S HN 0.553 nan 8.310 nan 0.000 0.555 372 E N 0.693 120.887 120.200 -0.010 0.000 2.110 372 E HA -0.159 4.193 4.350 0.004 0.000 0.193 372 E C 1.674 178.316 176.600 0.070 0.000 0.988 372 E CA 1.600 58.010 56.400 0.017 0.000 0.804 372 E CB -0.128 29.505 29.700 -0.111 0.000 0.745 372 E HN 0.809 nan 8.360 nan 0.000 0.458 373 E N 0.286 120.505 120.200 0.031 0.000 2.072 373 E HA -0.180 4.172 4.350 0.004 0.000 0.191 373 E C 1.852 178.454 176.600 0.003 0.000 0.985 373 E CA 1.213 57.626 56.400 0.021 0.000 0.801 373 E CB -0.096 29.603 29.700 -0.002 0.000 0.750 373 E HN 0.296 nan 8.360 nan 0.000 0.452 374 E N 0.274 120.463 120.200 -0.019 0.000 2.077 374 E HA -0.177 4.175 4.350 0.004 0.000 0.193 374 E C 1.910 178.419 176.600 -0.151 0.000 0.989 374 E CA 1.203 57.516 56.400 -0.145 0.000 0.800 374 E CB 0.123 29.689 29.700 -0.224 0.000 0.746 374 E HN 0.062 nan 8.360 nan 0.000 0.452 375 V N 1.218 121.176 119.914 0.072 0.000 2.287 375 V HA -0.297 3.825 4.120 0.004 0.000 0.248 375 V C 2.411 178.610 176.094 0.176 0.000 1.053 375 V CA 2.339 64.754 62.300 0.192 0.000 1.027 375 V CB -0.692 31.350 31.823 0.364 0.000 0.646 375 V HN 0.404 nan 8.190 nan 0.000 0.447 376 E N 0.696 120.986 120.200 0.149 0.000 2.049 376 E HA -0.330 4.022 4.350 0.004 0.000 0.198 376 E C 2.200 178.871 176.600 0.118 0.000 1.007 376 E CA 2.071 58.563 56.400 0.153 0.000 0.809 376 E CB -0.168 29.605 29.700 0.121 0.000 0.749 376 E HN 0.876 nan 8.360 nan 0.000 0.450 377 E N 0.365 120.585 120.200 0.034 0.000 2.077 377 E HA -0.215 4.138 4.350 0.004 0.000 0.193 377 E C 2.035 178.644 176.600 0.014 0.000 0.989 377 E CA 1.153 57.556 56.400 0.005 0.000 0.800 377 E CB -0.124 29.544 29.700 -0.052 0.000 0.746 377 E HN 0.044 nan 8.360 nan 0.000 0.452 378 K N 0.468 120.829 120.400 -0.064 0.000 2.097 378 K HA -0.109 4.213 4.320 0.004 0.000 0.206 378 K C 2.250 179.059 176.600 0.348 0.000 1.049 378 K CA 1.019 57.282 56.287 -0.038 0.000 0.933 378 K CB -0.513 31.662 32.500 -0.541 0.000 0.717 378 K HN 0.232 nan 8.250 nan 0.000 0.442 379 L N 2.198 123.713 121.223 0.487 0.000 2.079 379 L HA -0.176 4.166 4.340 0.004 0.000 0.210 379 L C 1.959 178.994 176.870 0.276 0.000 1.081 379 L CA 1.814 56.959 54.840 0.508 0.000 0.752 379 L CB -0.346 41.965 42.059 0.419 0.000 0.896 379 L HN 0.170 nan 8.230 nan 0.000 0.433 380 E N -0.362 119.956 120.200 0.197 0.000 2.028 380 E HA -0.223 4.129 4.350 0.004 0.000 0.191 380 E C 2.140 178.810 176.600 0.117 0.000 0.988 380 E CA 1.371 57.849 56.400 0.131 0.000 0.799 380 E CB -0.163 29.591 29.700 0.091 0.000 0.755 380 E HN 0.526 nan 8.360 nan 0.000 0.447 381 K N 0.388 120.855 120.400 0.111 0.000 2.074 381 K HA -0.142 4.180 4.320 0.004 0.000 0.209 381 K C 2.206 178.881 176.600 0.124 0.000 1.048 381 K CA 1.503 57.847 56.287 0.094 0.000 0.926 381 K CB -0.123 32.420 32.500 0.071 0.000 0.713 381 K HN 0.155 nan 8.250 nan 0.000 0.444 382 M N -0.199 119.508 119.600 0.179 0.000 2.156 382 M HA -0.092 4.390 4.480 0.004 0.000 0.264 382 M C 2.242 178.625 176.300 0.137 0.000 1.067 382 M CA 1.151 56.554 55.300 0.172 0.000 1.131 382 M CB -0.231 32.509 32.600 0.235 0.000 1.368 382 M HN 0.140 nan 8.290 nan 0.000 0.416 383 M N 0.058 119.743 119.600 0.141 0.000 2.086 383 M HA -0.128 4.354 4.480 0.004 0.000 0.261 383 M C 2.324 178.715 176.300 0.151 0.000 1.067 383 M CA 1.438 56.819 55.300 0.135 0.000 1.116 383 M CB -1.226 31.447 32.600 0.122 0.000 1.348 383 M HN 0.133 nan 8.290 nan 0.000 0.407 384 V N 0.624 120.607 119.914 0.114 0.000 2.255 384 V HA -0.295 3.828 4.120 0.004 0.000 0.247 384 V C 2.494 178.674 176.094 0.143 0.000 1.051 384 V CA 2.171 64.530 62.300 0.099 0.000 1.018 384 V CB -0.937 30.915 31.823 0.048 0.000 0.641 384 V HN 0.377 nan 8.190 nan 0.000 0.445 385 K N 0.682 121.152 120.400 0.117 0.000 2.074 385 K HA -0.179 4.144 4.320 0.004 0.000 0.209 385 K C 2.260 178.933 176.600 0.122 0.000 1.048 385 K CA 2.217 58.569 56.287 0.108 0.000 0.926 385 K CB -0.635 31.919 32.500 0.089 0.000 0.713 385 K HN 0.438 nan 8.250 nan 0.000 0.444 386 S N -0.221 115.556 115.700 0.129 0.000 2.355 386 S HA -0.063 4.410 4.470 0.004 0.000 0.222 386 S C 1.606 176.292 174.600 0.143 0.000 1.031 386 S CA 1.094 59.363 58.200 0.114 0.000 0.993 386 S CB -0.556 62.704 63.200 0.100 0.000 0.859 386 S HN 0.434 nan 8.310 nan 0.000 0.453 387 F N 3.239 123.221 119.950 0.053 0.000 2.091 387 F HA -0.212 4.317 4.527 0.004 0.000 0.299 387 F C 2.158 178.012 175.800 0.089 0.000 1.103 387 F CA 1.560 59.597 58.000 0.062 0.000 1.228 387 F CB -0.316 38.707 39.000 0.038 0.000 0.984 387 F HN 0.179 nan 8.300 nan 0.000 0.477 388 N N 0.411 119.314 118.700 0.338 0.000 2.188 388 N HA -0.178 4.564 4.740 0.004 0.000 0.184 388 N C 1.507 177.110 175.510 0.155 0.000 1.018 388 N CA 1.125 54.332 53.050 0.263 0.000 0.858 388 N CB -0.533 38.078 38.487 0.206 0.000 0.989 388 N HN 0.384 nan 8.380 nan 0.000 0.426 389 N N 1.562 120.324 118.700 0.102 0.000 2.069 389 N HA -0.065 4.677 4.740 0.004 0.000 0.191 389 N C 1.955 177.480 175.510 0.023 0.000 1.031 389 N CA 0.733 53.819 53.050 0.060 0.000 0.852 389 N CB -0.260 38.256 38.487 0.049 0.000 1.018 389 N HN 0.309 nan 8.380 nan 0.000 0.423 390 I N -0.243 120.319 120.570 -0.014 0.000 2.252 390 I HA -0.274 3.898 4.170 0.004 0.000 0.245 390 I C 2.244 178.292 176.117 -0.115 0.000 1.102 390 I CA 0.875 62.127 61.300 -0.080 0.000 1.385 390 I CB -0.373 37.549 38.000 -0.129 0.000 1.064 390 I HN 0.080 nan 8.210 nan 0.000 0.414 391 Y N 1.968 122.107 120.300 -0.269 0.000 2.145 391 Y HA -0.308 4.244 4.550 0.004 0.000 0.286 391 Y C 2.504 178.349 175.900 -0.093 0.000 1.145 391 Y CA 1.933 59.892 58.100 -0.235 0.000 1.148 391 Y CB -0.048 38.282 38.460 -0.217 0.000 0.981 391 Y HN 0.059 nan 8.280 nan 0.000 0.507 392 E N 0.074 120.321 120.200 0.078 0.000 2.106 392 E HA -0.209 4.143 4.350 0.004 0.000 0.192 392 E C 2.344 178.905 176.600 -0.065 0.000 0.984 392 E CA 1.421 57.837 56.400 0.027 0.000 0.806 392 E CB -0.393 29.368 29.700 0.102 0.000 0.750 392 E HN 0.641 nan 8.360 nan 0.000 0.458 393 M N -0.667 118.896 119.600 -0.061 0.000 2.175 393 M HA -0.119 4.363 4.480 0.004 0.000 0.264 393 M C 1.992 178.226 176.300 -0.110 0.000 1.063 393 M CA 1.809 57.068 55.300 -0.067 0.000 1.119 393 M CB -0.026 32.547 32.600 -0.046 0.000 1.377 393 M HN 0.153 nan 8.290 nan 0.000 0.415 394 A N 0.628 123.347 122.820 -0.168 0.000 1.933 394 A HA -0.192 4.131 4.320 0.004 0.000 0.218 394 A C 1.859 179.308 177.584 -0.224 0.000 1.175 394 A CA 2.029 53.947 52.037 -0.199 0.000 0.628 394 A CB -0.981 17.867 19.000 -0.253 0.000 0.814 394 A HN 0.634 nan 8.150 nan 0.000 0.444 395 N N 0.517 119.035 118.700 -0.302 0.000 2.106 395 N HA -0.123 4.619 4.740 0.004 0.000 0.188 395 N C 1.377 176.807 175.510 -0.134 0.000 1.029 395 N CA 1.596 54.489 53.050 -0.261 0.000 0.848 395 N CB -0.439 37.855 38.487 -0.320 0.000 1.007 395 N HN 0.437 nan 8.380 nan 0.000 0.423 396 N N 0.482 119.121 118.700 -0.102 0.000 2.166 396 N HA -0.066 4.676 4.740 0.004 0.000 0.186 396 N C 1.065 176.540 175.510 -0.059 0.000 1.019 396 N CA 0.881 53.895 53.050 -0.061 0.000 0.856 396 N CB -0.141 38.320 38.487 -0.043 0.000 0.993 396 N HN 0.309 nan 8.380 nan 0.000 0.426 397 R N 0.313 120.771 120.500 -0.070 0.000 2.359 397 R HA 0.285 4.627 4.340 0.004 0.000 0.231 397 R C -0.217 176.046 176.300 -0.060 0.000 0.913 397 R CA -0.192 55.873 56.100 -0.059 0.000 1.075 397 R CB 0.349 30.615 30.300 -0.057 0.000 1.087 397 R HN 0.092 nan 8.270 nan 0.000 0.515 398 R N 1.391 121.848 120.500 -0.072 0.000 3.416 398 R HA -0.148 4.194 4.340 0.004 0.000 0.263 398 R C -0.164 176.098 176.300 -0.063 0.000 1.053 398 R CA 1.019 57.080 56.100 -0.065 0.000 0.705 398 R CB -1.799 28.473 30.300 -0.045 0.000 1.124 398 R HN 0.395 nan 8.270 nan 0.000 0.444 399 I N -2.827 117.695 120.570 -0.080 0.000 3.074 399 I HA 0.469 4.641 4.170 0.004 0.000 0.310 399 I C 0.098 176.158 176.117 -0.094 0.000 1.153 399 I CA -1.257 60.000 61.300 -0.071 0.000 0.993 399 I CB 1.843 39.809 38.000 -0.056 0.000 1.237 399 I HN -0.073 nan 8.210 nan 0.000 0.443 400 D N 3.383 123.734 120.400 -0.081 0.000 2.361 400 D HA 0.081 4.723 4.640 0.004 0.000 0.239 400 D C 0.827 177.052 176.300 -0.126 0.000 1.200 400 D CA -0.387 53.557 54.000 -0.093 0.000 0.915 400 D CB 1.370 42.127 40.800 -0.070 0.000 1.170 400 D HN 0.689 nan 8.370 nan 0.000 0.444 401 M N -0.191 119.327 119.600 -0.137 0.000 2.229 401 M HA -0.113 4.369 4.480 0.004 0.000 0.264 401 M C 2.303 178.481 176.300 -0.204 0.000 1.063 401 M CA 0.980 56.178 55.300 -0.169 0.000 1.114 401 M CB -0.195 32.307 32.600 -0.164 0.000 1.387 401 M HN 0.483 nan 8.290 nan 0.000 0.420 402 R N 1.023 121.393 120.500 -0.217 0.000 2.103 402 R HA -0.232 4.110 4.340 0.004 0.000 0.234 402 R C 2.094 178.070 176.300 -0.539 0.000 1.132 402 R CA 1.931 57.804 56.100 -0.378 0.000 0.925 402 R CB -0.687 29.453 30.300 -0.266 0.000 0.842 402 R HN 0.250 nan 8.270 nan 0.000 0.430 403 L N 0.669 121.728 121.223 -0.273 0.000 2.042 403 L HA -0.075 4.267 4.340 0.004 0.000 0.210 403 L C 2.251 179.080 176.870 -0.067 0.000 1.076 403 L CA 2.288 57.065 54.840 -0.105 0.000 0.749 403 L CB -0.929 41.121 42.059 -0.016 0.000 0.893 403 L HN 0.399 nan 8.230 nan 0.000 0.432 404 A N -0.833 121.923 122.820 -0.107 0.000 1.969 404 A HA 0.019 4.341 4.320 0.004 0.000 0.218 404 A C 2.437 179.988 177.584 -0.056 0.000 1.169 404 A CA 1.479 53.473 52.037 -0.072 0.000 0.635 404 A CB -0.968 17.970 19.000 -0.105 0.000 0.810 404 A HN 0.563 nan 8.150 nan 0.000 0.445 405 A N -0.952 121.798 122.820 -0.117 0.000 1.877 405 A HA -0.069 4.253 4.320 0.004 0.000 0.216 405 A C 2.060 179.693 177.584 0.082 0.000 1.186 405 A CA 1.543 53.542 52.037 -0.063 0.000 0.620 405 A CB -0.814 18.106 19.000 -0.134 0.000 0.822 405 A HN 0.516 nan 8.150 nan 0.000 0.443 406 Y N 0.017 120.334 120.300 0.029 0.000 2.165 406 Y HA -0.219 4.333 4.550 0.004 0.000 0.286 406 Y C 2.587 178.489 175.900 0.004 0.000 1.155 406 Y CA 1.134 59.246 58.100 0.019 0.000 1.164 406 Y CB -0.952 37.519 38.460 0.018 0.000 0.978 406 Y HN 0.281 nan 8.280 nan 0.000 0.513 407 M N -1.294 118.406 119.600 0.168 0.000 2.086 407 M HA -0.180 4.302 4.480 0.004 0.000 0.261 407 M C 2.113 178.464 176.300 0.086 0.000 1.067 407 M CA 1.448 56.811 55.300 0.104 0.000 1.116 407 M CB -0.821 31.818 32.600 0.064 0.000 1.348 407 M HN 0.000 nan 8.290 nan 0.000 0.407 408 V N 0.463 120.417 119.914 0.068 0.000 2.515 408 V HA -0.151 3.971 4.120 0.004 0.000 0.250 408 V C 2.557 178.685 176.094 0.058 0.000 1.058 408 V CA 2.056 64.388 62.300 0.054 0.000 1.064 408 V CB -1.449 30.395 31.823 0.033 0.000 0.675 408 V HN 0.649 nan 8.190 nan 0.000 0.461 409 G N -1.160 107.689 108.800 0.082 0.000 2.448 409 G HA2 -0.138 3.825 3.960 0.004 0.000 0.218 409 G HA3 -0.138 3.825 3.960 0.004 0.000 0.218 409 G C 1.552 176.471 174.900 0.031 0.000 1.135 409 G CA 1.091 46.235 45.100 0.073 0.000 0.784 409 G HN 0.396 nan 8.290 nan 0.000 0.543 410 V N -0.068 119.864 119.914 0.030 0.000 3.431 410 V HA 0.179 4.302 4.120 0.004 0.000 0.253 410 V C 2.560 178.645 176.094 -0.014 0.000 1.184 410 V CA 0.780 63.072 62.300 -0.014 0.000 1.104 410 V CB 0.094 31.906 31.823 -0.020 0.000 0.799 410 V HN 0.401 nan 8.190 nan 0.000 0.462 411 R N 0.480 121.006 120.500 0.044 0.000 2.092 411 R HA -0.151 4.191 4.340 0.004 0.000 0.231 411 R C 2.248 178.571 176.300 0.039 0.000 1.119 411 R CA 1.800 57.956 56.100 0.092 0.000 0.970 411 R CB -0.177 30.203 30.300 0.134 0.000 0.864 411 R HN 0.405 nan 8.270 nan 0.000 0.440 412 K N 0.951 121.361 120.400 0.018 0.000 2.025 412 K HA -0.143 4.180 4.320 0.004 0.000 0.207 412 K C 2.308 178.892 176.600 -0.027 0.000 1.049 412 K CA 1.920 58.213 56.287 0.010 0.000 0.933 412 K CB -0.130 32.370 32.500 0.000 0.000 0.714 412 K HN 0.322 nan 8.250 nan 0.000 0.438 413 M N -1.396 118.169 119.600 -0.057 0.000 2.394 413 M HA 0.080 4.563 4.480 0.004 0.000 0.264 413 M C 1.915 178.128 176.300 -0.145 0.000 1.073 413 M CA 1.429 56.675 55.300 -0.090 0.000 1.111 413 M CB -0.105 32.455 32.600 -0.067 0.000 1.401 413 M HN 0.010 nan 8.290 nan 0.000 0.448 414 A N 0.905 123.609 122.820 -0.194 0.000 1.897 414 A HA -0.052 4.270 4.320 0.004 0.000 0.215 414 A C 2.126 179.543 177.584 -0.278 0.000 1.181 414 A CA 1.281 53.094 52.037 -0.372 0.000 0.620 414 A CB -0.368 18.176 19.000 -0.760 0.000 0.821 414 A HN 0.476 nan 8.150 nan 0.000 0.443 415 E N 0.141 120.276 120.200 -0.109 0.000 2.047 415 E HA -0.091 4.261 4.350 0.004 0.000 0.191 415 E C 2.381 179.001 176.600 0.033 0.000 0.987 415 E CA 1.236 57.624 56.400 -0.018 0.000 0.799 415 E CB -0.616 29.161 29.700 0.128 0.000 0.752 415 E HN 0.526 nan 8.360 nan 0.000 0.449 416 A N 0.991 123.824 122.820 0.022 0.000 1.858 416 A HA -0.163 4.159 4.320 0.004 0.000 0.216 416 A C 2.522 179.956 177.584 -0.249 0.000 1.190 416 A CA 1.965 53.982 52.037 -0.034 0.000 0.617 416 A CB -0.670 18.256 19.000 -0.125 0.000 0.827 416 A HN 0.198 nan 8.150 nan 0.000 0.443 417 S N -0.914 114.581 115.700 -0.342 0.000 2.383 417 S HA -0.187 4.285 4.470 0.004 0.000 0.229 417 S C 2.075 176.505 174.600 -0.283 0.000 1.030 417 S CA 1.706 59.628 58.200 -0.463 0.000 1.002 417 S CB -0.297 62.801 63.200 -0.169 0.000 0.829 417 S HN 0.641 nan 8.310 nan 0.000 0.467 418 R N 0.181 120.564 120.500 -0.195 0.000 2.073 418 R HA 0.036 4.378 4.340 0.004 0.000 0.229 418 R C 1.745 177.954 176.300 -0.151 0.000 1.120 418 R CA 1.197 57.199 56.100 -0.163 0.000 0.967 418 R CB -0.427 29.748 30.300 -0.209 0.000 0.862 418 R HN 0.290 nan 8.270 nan 0.000 0.436 419 F N 0.730 120.603 119.950 -0.129 0.000 2.216 419 F HA -0.085 4.444 4.527 0.003 0.000 0.300 419 F C 1.763 177.486 175.800 -0.127 0.000 1.085 419 F CA 1.435 59.371 58.000 -0.107 0.000 1.326 419 F CB 0.005 38.940 39.000 -0.109 0.000 1.027 419 F HN -0.014 nan 8.300 nan 0.000 0.497 420 R N -0.550 119.908 120.500 -0.070 0.000 2.334 420 R HA 0.258 4.600 4.340 0.004 0.000 0.220 420 R C 1.372 177.685 176.300 0.022 0.000 0.917 420 R CA 0.592 56.609 56.100 -0.139 0.000 1.073 420 R CB -0.179 29.827 30.300 -0.491 0.000 1.056 420 R HN 0.297 nan 8.270 nan 0.000 0.506 421 G N 0.355 109.188 108.800 0.054 0.000 2.143 421 G HA2 -0.205 3.757 3.960 0.004 0.000 0.248 421 G HA3 -0.205 3.757 3.960 0.004 0.000 0.248 421 G C 0.285 175.379 174.900 0.323 0.000 0.991 421 G CA 0.090 45.290 45.100 0.167 0.000 0.689 421 G HN 0.338 nan 8.290 nan 0.000 0.522 422 W N -0.102 121.203 121.300 0.008 0.000 2.476 422 W HA 0.434 5.096 4.660 0.003 0.000 0.281 422 W C 1.376 177.884 176.519 -0.017 0.000 1.230 422 W CA 1.060 58.403 57.345 -0.005 0.000 1.287 422 W CB -0.468 28.986 29.460 -0.010 0.000 1.108 422 W HN 0.573 nan 8.180 nan 0.000 0.567 423 I N 0.000 120.682 120.570 0.186 0.000 2.984 423 I HA 0.000 4.172 4.170 0.004 0.000 0.288 423 I CA 0.000 61.352 61.300 0.086 0.000 1.566 423 I CB 0.000 38.033 38.000 0.055 0.000 1.214 423 I HN 0.000 nan 8.210 nan 0.000 0.494