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_B 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 0.018 0.000 1.184 18 L N 0.585 121.825 121.223 0.028 0.000 2.609 18 L HA 0.551 4.894 4.340 0.006 0.000 0.230 18 L C 2.116 178.995 176.870 0.016 0.000 1.064 18 L CA 1.924 56.777 54.840 0.022 0.000 0.873 18 L CB -0.380 41.677 42.059 -0.004 0.000 1.139 18 L HN 0.388 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 -0.079 4.245 4.320 0.006 0.000 0.203 19 K C 2.184 178.796 176.600 0.021 0.000 1.050 19 K CA 1.261 57.559 56.287 0.018 0.000 0.945 19 K CB -0.210 32.297 32.500 0.011 0.000 0.732 19 K HN 0.351 nan 8.250 nan 0.000 0.451 20 S N 0.544 116.268 115.700 0.040 0.000 2.356 20 S HA -0.146 4.327 4.470 0.006 0.000 0.223 20 S C 1.868 176.494 174.600 0.043 0.000 1.032 20 S CA 1.834 60.071 58.200 0.062 0.000 1.005 20 S CB -0.298 62.965 63.200 0.105 0.000 0.867 20 S HN 0.300 nan 8.310 nan 0.000 0.449 21 T N 2.124 116.696 114.554 0.031 0.000 2.746 21 T HA -0.096 4.257 4.350 0.006 0.000 0.267 21 T C 1.903 176.467 174.700 -0.227 0.000 1.039 21 T CA 1.466 63.452 62.100 -0.191 0.000 1.142 21 T CB -0.344 68.385 68.868 -0.231 0.000 0.866 21 T HN 0.552 nan 8.240 nan 0.000 0.444 22 Q N 0.374 120.132 119.800 -0.070 0.000 2.167 22 Q HA -0.054 4.289 4.340 0.006 0.000 0.202 22 Q C 2.591 178.665 176.000 0.125 0.000 0.970 22 Q CA 1.289 57.129 55.803 0.062 0.000 0.855 22 Q CB -0.367 28.446 28.738 0.125 0.000 0.911 22 Q HN 0.436 nan 8.270 nan 0.000 0.438 23 T N 0.690 115.256 114.554 0.019 0.000 2.708 23 T HA -0.134 4.220 4.350 0.006 0.000 0.266 23 T C 2.056 176.748 174.700 -0.013 0.000 1.037 23 T CA 1.322 63.416 62.100 -0.009 0.000 1.146 23 T CB -0.289 68.570 68.868 -0.016 0.000 0.865 23 T HN 0.046 nan 8.240 nan 0.000 0.435 24 V N 1.954 121.803 119.914 -0.108 0.000 2.287 24 V HA -0.167 3.956 4.120 0.006 0.000 0.248 24 V C 2.529 178.500 176.094 -0.206 0.000 1.053 24 V CA 1.329 63.482 62.300 -0.246 0.000 1.027 24 V CB -0.612 30.840 31.823 -0.619 0.000 0.646 24 V HN 0.428 nan 8.190 nan 0.000 0.447 25 I N -0.308 120.149 120.570 -0.188 0.000 2.208 25 I HA -0.273 3.901 4.170 0.006 0.000 0.245 25 I C 2.410 178.586 176.117 0.099 0.000 1.097 25 I CA 2.060 63.319 61.300 -0.068 0.000 1.363 25 I CB -1.530 36.449 38.000 -0.035 0.000 1.051 25 I HN 0.507 nan 8.210 nan 0.000 0.413 26 H N 1.575 120.677 119.070 0.054 0.000 2.299 26 H HA -0.177 4.383 4.556 0.006 0.000 0.302 26 H C 2.309 177.590 175.328 -0.078 0.000 1.078 26 H CA 2.069 58.050 56.048 -0.110 0.000 1.323 26 H CB 0.168 29.629 29.762 -0.502 0.000 1.381 26 H HN 0.214 nan 8.280 nan 0.000 0.498 27 K N 0.275 120.717 120.400 0.071 0.000 2.020 27 K HA -0.177 4.146 4.320 0.006 0.000 0.212 27 K C 2.369 178.976 176.600 0.011 0.000 1.050 27 K CA 1.609 57.925 56.287 0.048 0.000 0.929 27 K CB -0.225 32.320 32.500 0.074 0.000 0.714 27 K HN 0.280 nan 8.250 nan 0.000 0.443 28 A N 1.039 123.879 122.820 0.033 0.000 1.883 28 A HA -0.160 4.163 4.320 0.006 0.000 0.217 28 A C 2.169 179.781 177.584 0.047 0.000 1.186 28 A CA 1.577 53.650 52.037 0.061 0.000 0.624 28 A CB -0.703 18.347 19.000 0.083 0.000 0.822 28 A HN 0.337 nan 8.150 nan 0.000 0.444 29 L N -1.020 120.220 121.223 0.028 0.000 2.017 29 L HA -0.219 4.125 4.340 0.006 0.000 0.208 29 L C 2.632 179.515 176.870 0.020 0.000 1.073 29 L CA 1.753 56.646 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 0.514 nan 8.230 nan 0.000 0.432 30 E N 0.684 120.804 120.200 -0.132 0.000 2.068 30 E HA -0.275 4.078 4.350 0.006 0.000 0.207 30 E C 2.154 178.712 176.600 -0.070 0.000 1.032 30 E CA 1.716 58.025 56.400 -0.152 0.000 0.839 30 E CB 0.008 29.601 29.700 -0.179 0.000 0.758 30 E HN 0.104 nan 8.360 nan 0.000 0.457 31 K N -0.169 120.208 120.400 -0.039 0.000 2.147 31 K HA -0.087 4.237 4.320 0.006 0.000 0.205 31 K C 2.285 178.853 176.600 -0.053 0.000 1.049 31 K CA 0.945 57.212 56.287 -0.033 0.000 0.936 31 K CB -0.342 32.153 32.500 -0.009 0.000 0.722 31 K HN 0.292 nan 8.250 nan 0.000 0.446 32 L N -0.312 120.884 121.223 -0.044 0.000 2.275 32 L HA -0.077 4.267 4.340 0.006 0.000 0.215 32 L C 1.206 177.916 176.870 -0.267 0.000 1.119 32 L CA 0.986 55.751 54.840 -0.124 0.000 0.790 32 L CB -0.274 41.762 42.059 -0.039 0.000 0.919 32 L HN 0.434 nan 8.230 nan 0.000 0.443 33 G N -1.930 106.757 108.800 -0.188 0.000 2.130 33 G HA2 -0.282 3.682 3.960 0.006 0.000 0.216 33 G HA3 -0.282 3.682 3.960 0.006 0.000 0.216 33 G C -0.148 174.623 174.900 -0.214 0.000 0.999 33 G CA -0.606 44.380 45.100 -0.190 0.000 0.686 33 G HN 0.136 nan 8.290 nan 0.000 0.515 34 Y N 0.642 120.905 120.300 -0.061 0.000 2.336 34 Y HA 0.477 5.031 4.550 0.006 0.000 0.331 34 Y C -1.200 174.668 175.900 -0.054 0.000 1.211 34 Y CA -1.838 56.229 58.100 -0.054 0.000 1.346 34 Y CB 0.467 38.897 38.460 -0.049 0.000 1.271 34 Y HN 0.054 nan 8.280 nan 0.000 0.538 35 P HA 0.028 nan 4.420 nan 0.000 0.272 35 P C 0.406 177.754 177.300 0.080 0.000 1.240 35 P CA -0.198 62.949 63.100 0.077 0.000 0.791 35 P CB 0.833 32.575 31.700 0.070 0.000 0.978 36 E N 1.114 121.355 120.200 0.068 0.000 2.209 36 E HA -0.246 4.108 4.350 0.006 0.000 0.196 36 E C 1.603 178.293 176.600 0.150 0.000 0.993 36 E CA 1.648 58.114 56.400 0.109 0.000 0.819 36 E CB -0.365 29.400 29.700 0.108 0.000 0.745 36 E HN 0.611 nan 8.360 nan 0.000 0.477 37 E N -0.554 119.704 120.200 0.097 0.000 2.153 37 E HA -0.156 4.197 4.350 0.006 0.000 0.194 37 E C 1.961 178.592 176.600 0.052 0.000 0.988 37 E CA 1.410 57.853 56.400 0.073 0.000 0.811 37 E CB -0.265 29.465 29.700 0.051 0.000 0.746 37 E HN 0.162 nan 8.360 nan 0.000 0.466 38 V N 0.891 120.831 119.914 0.043 0.000 2.358 38 V HA -0.270 3.853 4.120 0.006 0.000 0.246 38 V C 2.274 178.359 176.094 -0.015 0.000 1.047 38 V CA 1.994 64.276 62.300 -0.030 0.000 1.035 38 V CB -0.884 30.863 31.823 -0.127 0.000 0.658 38 V HN 0.360 nan 8.190 nan 0.000 0.452 39 Y N 1.486 121.758 120.300 -0.047 0.000 2.128 39 Y HA -0.236 4.317 4.550 0.006 0.000 0.284 39 Y C 2.594 178.494 175.900 -0.001 0.000 1.154 39 Y CA 2.006 60.093 58.100 -0.022 0.000 1.149 39 Y CB -0.255 38.228 38.460 0.039 0.000 0.976 39 Y HN 0.229 nan 8.280 nan 0.000 0.505 40 E N 0.355 120.516 120.200 -0.065 0.000 2.130 40 E HA -0.239 4.115 4.350 0.006 0.000 0.196 40 E C 2.194 178.678 176.600 -0.194 0.000 0.998 40 E CA 1.480 57.789 56.400 -0.152 0.000 0.806 40 E CB -0.772 28.940 29.700 0.020 0.000 0.738 40 E HN 0.544 nan 8.360 nan 0.000 0.459 41 L N 0.396 121.546 121.223 -0.122 0.000 2.056 41 L HA -0.100 4.243 4.340 0.006 0.000 0.207 41 L C 2.131 178.926 176.870 -0.126 0.000 1.078 41 L CA 1.527 56.316 54.840 -0.085 0.000 0.749 41 L CB -0.334 41.715 42.059 -0.017 0.000 0.901 41 L HN 0.048 nan 8.230 nan 0.000 0.433 42 L N -0.484 120.628 121.223 -0.185 0.000 2.558 42 L HA -0.015 4.329 4.340 0.006 0.000 0.225 42 L C 2.304 179.019 176.870 -0.258 0.000 1.128 42 L CA 0.576 55.309 54.840 -0.179 0.000 0.868 42 L CB -0.490 41.475 42.059 -0.156 0.000 1.006 42 L HN 0.359 nan 8.230 nan 0.000 0.454 43 K N -0.166 119.981 120.400 -0.422 0.000 2.283 43 K HA 0.028 4.351 4.320 0.006 0.000 0.202 43 K C 0.455 176.909 176.600 -0.244 0.000 1.048 43 K CA 0.829 56.838 56.287 -0.463 0.000 0.948 43 K CB 0.215 32.239 32.500 -0.794 0.000 0.742 43 K HN 0.212 nan 8.250 nan 0.000 0.458 44 E N 0.859 120.947 120.200 -0.186 0.000 2.369 44 E HA 0.323 4.677 4.350 0.006 0.000 0.270 44 E C -2.788 173.762 176.600 -0.084 0.000 0.909 44 E CA -2.830 53.500 56.400 -0.118 0.000 0.775 44 E CB 2.141 31.781 29.700 -0.100 0.000 1.270 44 E HN -0.101 nan 8.360 nan 0.000 0.445 45 P HA 0.108 nan 4.420 nan 0.000 0.267 45 P C 0.470 177.753 177.300 -0.028 0.000 1.205 45 P CA 0.352 63.436 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 1.564 121.159 119.600 -0.008 0.000 2.549 46 M HA -0.074 4.409 4.480 0.006 0.000 0.260 46 M C 0.907 177.186 176.300 -0.034 0.000 1.076 46 M CA 1.358 56.638 55.300 -0.034 0.000 1.090 46 M CB -0.120 32.454 32.600 -0.042 0.000 1.418 46 M HN 0.308 nan 8.290 nan 0.000 0.486 47 R N 0.806 121.297 120.500 -0.015 0.000 2.508 47 R HA 0.450 4.794 4.340 0.006 0.000 0.283 47 R C -2.247 173.982 176.300 -0.118 0.000 1.120 47 R CA -0.512 55.556 56.100 -0.052 0.000 0.958 47 R CB 1.593 31.896 30.300 0.005 0.000 1.215 47 R HN 0.072 nan 8.270 nan 0.000 0.427 48 L N 5.265 126.428 121.223 -0.099 0.000 2.376 48 L HA 0.543 4.886 4.340 0.006 0.000 0.275 48 L C -1.927 174.903 176.870 -0.066 0.000 0.987 48 L CA -0.734 54.056 54.840 -0.083 0.000 0.828 48 L CB 1.738 43.777 42.059 -0.033 0.000 1.249 48 L HN 0.631 nan 8.230 nan 0.000 0.409 49 L N 4.844 126.024 121.223 -0.073 0.000 2.298 49 L HA 0.711 5.055 4.340 0.006 0.000 0.284 49 L C -0.349 176.542 176.870 0.034 0.000 1.013 49 L CA 0.180 54.995 54.840 -0.041 0.000 0.824 49 L CB 1.619 43.622 42.059 -0.093 0.000 1.221 49 L HN 0.789 nan 8.230 nan 0.000 0.418 50 T N 4.553 119.140 114.554 0.055 0.000 2.797 50 T HA 0.775 5.129 4.350 0.006 0.000 0.279 50 T C -0.598 174.073 174.700 -0.047 0.000 0.991 50 T CA -0.224 61.909 62.100 0.055 0.000 0.979 50 T CB 1.132 70.129 68.868 0.215 0.000 0.943 50 T HN 0.740 nan 8.240 nan 0.000 0.444 51 V N 1.310 121.152 119.914 -0.120 0.000 2.962 51 V HA 0.804 4.927 4.120 0.006 0.000 0.313 51 V C -1.093 174.945 176.094 -0.093 0.000 1.099 51 V CA -1.246 60.997 62.300 -0.095 0.000 0.971 51 V CB 2.157 33.919 31.823 -0.103 0.000 1.028 51 V HN 0.804 nan 8.190 nan 0.000 0.430 52 K N 3.483 123.849 120.400 -0.056 0.000 2.265 52 K HA 0.655 4.978 4.320 0.006 0.000 0.267 52 K C -1.089 175.507 176.600 -0.006 0.000 0.994 52 K CA -0.262 56.003 56.287 -0.036 0.000 0.860 52 K CB 1.980 34.458 32.500 -0.037 0.000 1.099 52 K HN 0.788 nan 8.250 nan 0.000 0.448 53 I N 4.960 125.554 120.570 0.040 0.000 2.382 53 I HA 0.225 4.398 4.170 0.006 0.000 0.285 53 I C -2.324 173.863 176.117 0.117 0.000 1.007 53 I CA -2.358 58.986 61.300 0.073 0.000 1.142 53 I CB 1.774 39.832 38.000 0.096 0.000 1.289 53 I HN 0.149 nan 8.210 nan 0.000 0.453 54 P HA 0.189 nan 4.420 nan 0.000 0.276 54 P C -0.767 176.588 177.300 0.092 0.000 1.243 54 P CA -0.147 62.987 63.100 0.056 0.000 0.768 54 P CB 1.001 32.709 31.700 0.013 0.000 0.856 55 V N 5.402 125.407 119.914 0.152 0.000 2.540 55 V HA 0.354 4.477 4.120 0.006 0.000 0.302 55 V C 0.486 176.636 176.094 0.094 0.000 1.035 55 V CA -0.826 61.560 62.300 0.144 0.000 0.873 55 V CB 1.919 33.906 31.823 0.273 0.000 0.992 55 V HN 0.414 nan 8.190 nan 0.000 0.428 56 R N 4.899 125.422 120.500 0.038 0.000 2.296 56 R HA 0.401 4.744 4.340 0.006 0.000 0.323 56 R C -0.282 176.035 176.300 0.029 0.000 1.067 56 R CA -0.318 55.795 56.100 0.020 0.000 0.946 56 R CB 0.421 30.720 30.300 -0.002 0.000 0.991 56 R HN 0.509 nan 8.270 nan 0.000 0.448 57 M N 1.801 121.423 119.600 0.036 0.000 2.291 57 M HA 0.080 4.563 4.480 0.006 0.000 0.324 57 M C 0.891 177.203 176.300 0.020 0.000 1.148 57 M CA -0.308 55.016 55.300 0.040 0.000 1.104 57 M CB 0.826 33.454 32.600 0.047 0.000 1.483 57 M HN 0.447 nan 8.290 nan 0.000 0.467 58 D N 1.206 121.619 120.400 0.021 0.000 2.178 58 D HA -0.155 4.489 4.640 0.006 0.000 0.201 58 D C 1.014 177.321 176.300 0.011 0.000 0.980 58 D CA 1.307 55.315 54.000 0.015 0.000 0.842 58 D CB -0.209 40.603 40.800 0.020 0.000 0.948 58 D HN 0.633 nan 8.370 nan 0.000 0.472 59 D N -0.735 119.672 120.400 0.011 0.000 2.352 59 D HA 0.057 4.701 4.640 0.006 0.000 0.232 59 D C 1.572 177.873 176.300 0.002 0.000 1.055 59 D CA 0.869 54.872 54.000 0.006 0.000 0.891 59 D CB -0.179 40.624 40.800 0.005 0.000 0.897 59 D HN 0.243 nan 8.370 nan 0.000 0.529 60 G N -0.154 108.647 108.800 0.002 0.000 2.241 60 G HA2 -0.316 3.648 3.960 0.006 0.000 0.244 60 G HA3 -0.316 3.648 3.960 0.006 0.000 0.244 60 G C 0.591 175.488 174.900 -0.005 0.000 0.998 60 G CA 0.486 45.585 45.100 -0.002 0.000 0.621 60 G HN 0.864 nan 8.290 nan 0.000 0.519 61 S N -0.787 114.910 115.700 -0.006 0.000 2.626 61 S HA 0.662 5.135 4.470 0.006 0.000 0.257 61 S C 0.084 174.677 174.600 -0.012 0.000 1.288 61 S CA 0.226 58.418 58.200 -0.013 0.000 0.980 61 S CB 2.019 65.207 63.200 -0.019 0.000 0.975 61 S HN 1.197 nan 8.310 nan 0.000 0.577 62 V N 1.085 120.983 119.914 -0.025 0.000 2.525 62 V HA 0.553 4.677 4.120 0.006 0.000 0.299 62 V C -0.313 175.739 176.094 -0.070 0.000 1.034 62 V CA -0.722 61.562 62.300 -0.026 0.000 0.863 62 V CB 1.508 33.317 31.823 -0.023 0.000 0.999 62 V HN 0.975 nan 8.190 nan 0.000 0.423 63 K N 4.795 125.139 120.400 -0.093 0.000 2.221 63 K HA 0.634 4.957 4.320 0.006 0.000 0.258 63 K C -1.087 175.302 176.600 -0.350 0.000 0.944 63 K CA -0.715 55.399 56.287 -0.287 0.000 0.823 63 K CB 1.383 33.610 32.500 -0.455 0.000 1.113 63 K HN 0.515 nan 8.250 nan 0.000 0.431 64 I N 5.739 126.088 120.570 -0.368 0.000 2.291 64 I HA 0.219 4.392 4.170 0.006 0.000 0.290 64 I C -0.540 175.377 176.117 -0.334 0.000 1.050 64 I CA -0.357 60.804 61.300 -0.233 0.000 1.245 64 I CB -0.127 37.794 38.000 -0.132 0.000 1.405 64 I HN 0.511 nan 8.210 nan 0.000 0.478 65 F N 3.748 123.653 119.950 -0.074 0.000 2.385 65 F HA 0.322 4.853 4.527 0.006 0.000 0.336 65 F C 1.142 176.874 175.800 -0.112 0.000 1.100 65 F CA -0.376 57.567 58.000 -0.095 0.000 1.116 65 F CB 1.112 40.038 39.000 -0.124 0.000 1.166 65 F HN 0.283 nan 8.300 nan 0.000 0.511 66 T N 2.141 116.708 114.554 0.022 0.000 2.771 66 T HA 0.567 4.921 4.350 0.006 0.000 0.291 66 T C 0.282 174.817 174.700 -0.276 0.000 0.954 66 T CA -0.638 61.374 62.100 -0.147 0.000 1.045 66 T CB 0.991 69.755 68.868 -0.173 0.000 0.917 66 T HN 0.832 nan 8.240 nan 0.000 0.484 67 G N 1.942 110.548 108.800 -0.323 0.000 2.453 67 G HA2 0.682 4.646 3.960 0.006 0.000 0.323 67 G HA3 0.682 4.646 3.960 0.006 0.000 0.323 67 G C -1.836 172.802 174.900 -0.437 0.000 1.198 67 G CA -0.675 44.300 45.100 -0.209 0.000 0.959 67 G HN 0.602 nan 8.290 nan 0.000 0.482 68 Y N -0.328 120.114 120.300 0.236 0.000 2.477 68 Y HA 0.762 5.315 4.550 0.006 0.000 0.347 68 Y C 0.163 176.177 175.900 0.190 0.000 0.981 68 Y CA -1.173 57.013 58.100 0.144 0.000 1.033 68 Y CB 2.757 41.274 38.460 0.095 0.000 1.245 68 Y HN 0.551 nan 8.280 nan 0.000 0.455 69 R N 1.706 122.338 120.500 0.221 0.000 2.502 69 R HA 0.863 5.206 4.340 0.006 0.000 0.300 69 R C -1.805 174.496 176.300 0.001 0.000 0.984 69 R CA -0.674 55.512 56.100 0.144 0.000 0.882 69 R CB 1.270 31.614 30.300 0.072 0.000 1.180 69 R HN 0.826 nan 8.270 nan 0.000 0.444 70 A N 4.112 126.954 122.820 0.035 0.000 2.331 70 A HA 0.493 4.816 4.320 0.006 0.000 0.320 70 A C -1.196 176.430 177.584 0.071 0.000 1.138 70 A CA -0.679 51.345 52.037 -0.022 0.000 0.790 70 A CB 0.568 19.580 19.000 0.019 0.000 1.206 70 A HN 0.931 nan 8.150 nan 0.000 0.470 71 H N 2.608 121.691 119.070 0.022 0.000 2.661 71 H HA 0.130 4.690 4.556 0.005 0.000 0.290 71 H C 0.940 176.272 175.328 0.006 0.000 1.082 71 H CA -0.637 55.419 56.048 0.013 0.000 1.234 71 H CB 1.170 30.943 29.762 0.018 0.000 1.387 71 H HN 0.878 nan 8.280 nan 0.000 0.476 72 N N 2.201 120.969 118.700 0.114 0.000 2.013 72 N HA -0.170 4.573 4.740 0.006 0.000 0.195 72 N C -0.034 175.519 175.510 0.072 0.000 1.051 72 N CA 1.534 54.615 53.050 0.052 0.000 0.851 72 N CB 0.418 38.913 38.487 0.013 0.000 1.044 72 N HN 0.626 nan 8.380 nan 0.000 0.422 73 D N -2.145 118.310 120.400 0.091 0.000 2.837 73 D HA 0.163 4.806 4.640 0.006 0.000 0.220 73 D C -1.152 175.248 176.300 0.165 0.000 1.236 73 D CA -0.269 53.821 54.000 0.151 0.000 0.838 73 D CB 1.762 42.630 40.800 0.114 0.000 1.647 73 D HN 0.087 nan 8.370 nan 0.000 0.486 74 S N 1.622 117.513 115.700 0.317 0.000 2.572 74 S HA 0.054 4.527 4.470 0.006 0.000 0.228 74 S C 1.211 175.929 174.600 0.196 0.000 0.963 74 S CA -0.158 58.206 58.200 0.274 0.000 0.939 74 S CB -0.230 63.193 63.200 0.371 0.000 0.804 74 S HN 0.437 nan 8.310 nan 0.000 0.480 75 V N 0.563 120.506 119.914 0.050 0.000 3.016 75 V HA 0.581 4.704 4.120 0.006 0.000 0.344 75 V C 0.579 176.660 176.094 -0.022 0.000 1.457 75 V CA 0.439 62.678 62.300 -0.100 0.000 1.568 75 V CB -1.819 29.892 31.823 -0.187 0.000 1.224 75 V HN 0.400 nan 8.190 nan 0.000 0.450 76 G N 1.454 110.274 108.800 0.034 0.000 2.316 76 G HA2 0.178 4.141 3.960 0.006 0.000 0.468 76 G HA3 0.178 4.141 3.960 0.006 0.000 0.468 76 G C -3.440 171.492 174.900 0.053 0.000 1.523 76 G CA -0.533 44.600 45.100 0.055 0.000 0.972 76 G HN 0.342 nan 8.290 nan 0.000 0.667 77 P HA 0.281 nan 4.420 nan 0.000 0.266 77 P C 0.886 178.091 177.300 -0.157 0.000 1.195 77 P CA 0.340 63.419 63.100 -0.035 0.000 0.768 77 P CB 0.430 32.120 31.700 -0.017 0.000 0.838 78 T N -0.199 114.219 114.554 -0.228 0.000 2.868 78 T HA 0.509 4.863 4.350 0.006 0.000 0.292 78 T C -0.137 174.311 174.700 -0.420 0.000 1.028 78 T CA -0.426 61.521 62.100 -0.255 0.000 1.059 78 T CB 0.818 69.567 68.868 -0.197 0.000 0.991 78 T HN 0.346 nan 8.240 nan 0.000 0.531 79 K N -0.145 120.011 120.400 -0.405 0.000 2.550 79 K HA 0.652 4.975 4.320 0.006 0.000 0.252 79 K C -0.714 175.727 176.600 -0.266 0.000 0.943 79 K CA 0.006 55.965 56.287 -0.547 0.000 0.806 79 K CB 1.565 33.405 32.500 -1.101 0.000 1.289 79 K HN 1.312 nan 8.250 nan 0.000 0.435 80 G N 1.063 109.743 108.800 -0.201 0.000 2.384 80 G HA2 0.426 4.390 3.960 0.006 0.000 0.300 80 G HA3 0.426 4.390 3.960 0.006 0.000 0.300 80 G C -0.668 174.186 174.900 -0.078 0.000 1.582 80 G CA -0.355 44.685 45.100 -0.100 0.000 0.875 80 G HN 0.759 nan 8.290 nan 0.000 0.628 81 G N -1.119 107.643 108.800 -0.063 0.000 2.621 81 G HA2 0.620 4.584 3.960 0.006 0.000 0.271 81 G HA3 0.620 4.584 3.960 0.006 0.000 0.271 81 G C -0.201 174.679 174.900 -0.032 0.000 1.236 81 G CA -0.700 44.358 45.100 -0.070 0.000 0.958 81 G HN 0.802 nan 8.290 nan 0.000 0.512 82 I N 0.097 120.629 120.570 -0.062 0.000 2.436 82 I HA 0.378 4.551 4.170 0.006 0.000 0.289 82 I C 0.032 176.114 176.117 -0.059 0.000 1.010 82 I CA -0.785 60.495 61.300 -0.033 0.000 1.098 82 I CB 2.066 40.018 38.000 -0.080 0.000 1.266 82 I HN 0.568 nan 8.210 nan 0.000 0.434 83 R N 5.624 126.155 120.500 0.051 0.000 2.532 83 R HA 0.625 4.969 4.340 0.006 0.000 0.295 83 R C -1.556 174.986 176.300 0.403 0.000 0.968 83 R CA -0.554 55.600 56.100 0.090 0.000 0.916 83 R CB 1.471 31.785 30.300 0.024 0.000 1.124 83 R HN 0.421 nan 8.270 nan 0.000 0.463 84 F N 2.378 122.372 119.950 0.074 0.000 2.332 84 F HA 0.313 4.843 4.527 0.005 0.000 0.368 84 F C -0.134 175.848 175.800 0.302 0.000 1.110 84 F CA -0.885 57.190 58.000 0.125 0.000 1.087 84 F CB 1.200 40.254 39.000 0.089 0.000 1.235 84 F HN 0.676 nan 8.300 nan 0.000 0.470 85 H N 4.289 123.543 119.070 0.307 0.000 3.085 85 H HA 0.232 4.791 4.556 0.006 0.000 0.356 85 H C -2.371 173.074 175.328 0.195 0.000 1.178 85 H CA -1.508 54.708 56.048 0.279 0.000 1.214 85 H CB 2.717 32.577 29.762 0.163 0.000 1.881 85 H HN 0.094 nan 8.280 nan 0.000 0.538 86 P HA -0.106 nan 4.420 nan 0.000 0.219 86 P C 0.324 177.729 177.300 0.174 0.000 1.146 86 P CA 1.142 64.265 63.100 0.039 0.000 0.808 86 P CB 0.332 31.993 31.700 -0.065 0.000 0.779 87 N N -1.470 117.465 118.700 0.393 0.000 2.236 87 N HA 0.037 4.780 4.740 0.006 0.000 0.196 87 N C 0.111 175.756 175.510 0.225 0.000 1.114 87 N CA -0.073 53.164 53.050 0.312 0.000 0.859 87 N CB 0.020 38.700 38.487 0.321 0.000 0.982 87 N HN 0.038 nan 8.380 nan 0.000 0.493 88 V N 2.014 122.080 119.914 0.253 0.000 2.655 88 V HA 0.207 4.330 4.120 0.006 0.000 0.300 88 V C 0.278 176.460 176.094 0.147 0.000 1.044 88 V CA 0.308 62.707 62.300 0.165 0.000 1.095 88 V CB 0.663 32.610 31.823 0.207 0.000 0.952 88 V HN 0.443 nan 8.190 nan 0.000 0.485 89 T N 1.618 116.194 114.554 0.037 0.000 2.906 89 T HA 0.391 4.744 4.350 0.006 0.000 0.295 89 T C 0.740 175.236 174.700 -0.339 0.000 1.061 89 T CA 0.021 62.078 62.100 -0.073 0.000 1.000 89 T CB 1.628 70.468 68.868 -0.047 0.000 1.103 89 T HN 0.782 nan 8.240 nan 0.000 0.486 90 E N 1.190 120.959 120.200 -0.719 0.000 2.086 90 E HA -0.286 4.067 4.350 0.006 0.000 0.200 90 E C 1.857 178.242 176.600 -0.358 0.000 1.012 90 E CA 1.715 57.584 56.400 -0.885 0.000 0.812 90 E CB -0.083 29.191 29.700 -0.708 0.000 0.743 90 E HN 0.751 nan 8.360 nan 0.000 0.453 91 K N 0.535 120.806 120.400 -0.215 0.000 2.103 91 K HA -0.243 4.080 4.320 0.006 0.000 0.207 91 K C 2.166 178.719 176.600 -0.078 0.000 1.048 91 K CA 1.803 58.023 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 0.173 nan 8.250 nan 0.000 0.444 92 E N 0.168 120.319 120.200 -0.082 0.000 2.028 92 E HA -0.162 4.192 4.350 0.006 0.000 0.191 92 E C 1.980 178.568 176.600 -0.019 0.000 0.988 92 E CA 1.374 57.753 56.400 -0.034 0.000 0.799 92 E CB 0.002 29.684 29.700 -0.029 0.000 0.755 92 E HN 0.271 nan 8.360 nan 0.000 0.447 93 V N 0.200 120.085 119.914 -0.049 0.000 2.490 93 V HA -0.219 3.904 4.120 0.006 0.000 0.250 93 V C 1.967 178.062 176.094 0.002 0.000 1.061 93 V CA 1.746 64.046 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 0.171 nan 8.190 nan 0.000 0.461 94 K N 0.825 121.202 120.400 -0.039 0.000 1.991 94 K HA -0.102 4.222 4.320 0.006 0.000 0.212 94 K C 2.525 179.124 176.600 -0.002 0.000 1.049 94 K CA 1.749 58.019 56.287 -0.030 0.000 0.932 94 K CB -0.763 31.702 32.500 -0.058 0.000 0.717 94 K HN 0.612 nan 8.250 nan 0.000 0.441 95 A N 1.799 124.629 122.820 0.016 0.000 1.873 95 A HA -0.194 4.129 4.320 0.006 0.000 0.218 95 A C 2.236 179.925 177.584 0.174 0.000 1.193 95 A CA 1.589 53.669 52.037 0.071 0.000 0.629 95 A CB -0.895 18.174 19.000 0.115 0.000 0.826 95 A HN 0.211 nan 8.150 nan 0.000 0.447 96 L N 0.406 121.732 121.223 0.171 0.000 2.083 96 L HA -0.206 4.137 4.340 0.006 0.000 0.209 96 L C 3.048 180.012 176.870 0.157 0.000 1.083 96 L CA 1.579 56.539 54.840 0.200 0.000 0.752 96 L CB -0.588 41.524 42.059 0.088 0.000 0.899 96 L HN 0.669 nan 8.230 nan 0.000 0.433 97 S N 0.363 116.115 115.700 0.086 0.000 2.370 97 S HA -0.197 4.277 4.470 0.006 0.000 0.226 97 S C 1.913 176.535 174.600 0.038 0.000 1.033 97 S CA 1.190 59.425 58.200 0.058 0.000 1.011 97 S CB -0.662 62.564 63.200 0.044 0.000 0.852 97 S HN 0.398 nan 8.310 nan 0.000 0.457 98 I N -0.535 120.033 120.570 -0.003 0.000 2.252 98 I HA -0.110 4.064 4.170 0.006 0.000 0.245 98 I C 2.418 178.468 176.117 -0.112 0.000 1.102 98 I CA 1.379 62.617 61.300 -0.103 0.000 1.385 98 I CB -0.490 37.380 38.000 -0.217 0.000 1.064 98 I HN 0.334 nan 8.210 nan 0.000 0.414 99 W N 0.136 121.415 121.300 -0.035 0.000 2.374 99 W HA -0.188 4.475 4.660 0.006 0.000 0.288 99 W C 2.626 179.136 176.519 -0.016 0.000 1.218 99 W CA 0.537 57.865 57.345 -0.029 0.000 1.245 99 W CB -0.197 29.246 29.460 -0.028 0.000 1.126 99 W HN 0.052 nan 8.180 nan 0.000 0.545 100 M N -0.459 119.254 119.600 0.189 0.000 2.175 100 M HA -0.161 4.323 4.480 0.006 0.000 0.264 100 M C 2.024 178.362 176.300 0.063 0.000 1.063 100 M CA 1.445 56.805 55.300 0.101 0.000 1.119 100 M CB -1.479 31.149 32.600 0.047 0.000 1.377 100 M HN -0.146 nan 8.290 nan 0.000 0.415 101 S N 0.987 116.707 115.700 0.034 0.000 2.356 101 S HA -0.125 4.348 4.470 0.006 0.000 0.223 101 S C 1.880 176.491 174.600 0.019 0.000 1.032 101 S CA 1.014 59.219 58.200 0.008 0.000 1.005 101 S CB -0.311 62.873 63.200 -0.026 0.000 0.867 101 S HN 0.234 nan 8.310 nan 0.000 0.449 102 L N 1.939 123.176 121.223 0.022 0.000 1.971 102 L HA -0.171 4.172 4.340 0.006 0.000 0.215 102 L C 2.253 179.189 176.870 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 0.083 0.000 0.889 102 L HN 0.261 nan 8.230 nan 0.000 0.433 103 K N -1.434 119.051 120.400 0.141 0.000 2.020 103 K HA -0.214 4.109 4.320 0.006 0.000 0.212 103 K C 2.175 178.805 176.600 0.051 0.000 1.050 103 K CA 1.853 58.203 56.287 0.106 0.000 0.929 103 K CB -0.784 31.775 32.500 0.098 0.000 0.714 103 K HN 0.360 nan 8.250 nan 0.000 0.443 104 C N 0.494 119.817 119.300 0.039 0.000 2.413 104 C HA -0.088 4.375 4.460 0.006 0.000 0.277 104 C C 2.842 177.818 174.990 -0.024 0.000 1.265 104 C CA 1.061 60.080 59.018 0.002 0.000 1.752 104 C CB -1.402 26.362 27.740 0.039 0.000 1.998 104 C HN 0.725 nan 8.230 nan 0.000 0.489 105 G N 0.203 109.005 108.800 0.003 0.000 2.402 105 G HA2 -0.140 3.824 3.960 0.006 0.000 0.216 105 G HA3 -0.140 3.824 3.960 0.006 0.000 0.216 105 G C 1.486 176.393 174.900 0.012 0.000 1.162 105 G CA 0.628 45.729 45.100 0.002 0.000 0.777 105 G HN 0.525 nan 8.290 nan 0.000 0.539 106 I N 0.864 121.454 120.570 0.034 0.000 2.208 106 I HA -0.136 4.037 4.170 0.006 0.000 0.245 106 I C 2.094 178.225 176.117 0.023 0.000 1.097 106 I CA 0.777 62.102 61.300 0.041 0.000 1.363 106 I CB -0.009 38.032 38.000 0.068 0.000 1.051 106 I HN 0.092 nan 8.210 nan 0.000 0.413 107 I N -0.255 120.315 120.570 -0.001 0.000 3.578 107 I HA -0.064 4.109 4.170 0.006 0.000 0.295 107 I C 0.616 176.698 176.117 -0.058 0.000 1.280 107 I CA 0.676 61.962 61.300 -0.023 0.000 1.347 107 I CB -1.170 36.797 38.000 -0.055 0.000 1.051 107 I HN 0.300 nan 8.210 nan 0.000 0.460 108 D N 1.000 121.362 120.400 -0.064 0.000 2.947 108 D HA -0.180 4.463 4.640 0.006 0.000 0.224 108 D C 0.142 176.336 176.300 -0.177 0.000 1.132 108 D CA 0.347 54.300 54.000 -0.077 0.000 0.801 108 D CB -1.217 39.565 40.800 -0.031 0.000 1.097 108 D HN 0.193 nan 8.370 nan 0.000 0.431 109 L N -0.455 120.598 121.223 -0.282 0.000 2.452 109 L HA 0.302 4.646 4.340 0.006 0.000 0.267 109 L C -1.138 175.483 176.870 -0.415 0.000 1.188 109 L CA -1.432 53.065 54.840 -0.571 0.000 0.821 109 L CB 0.197 41.844 42.059 -0.686 0.000 1.102 109 L HN -0.075 nan 8.230 nan 0.000 0.470 110 P HA 0.117 nan 4.420 nan 0.000 0.243 110 P C -1.098 176.098 177.300 -0.173 0.000 1.668 110 P CA 0.308 63.269 63.100 -0.233 0.000 0.898 110 P CB -0.134 31.512 31.700 -0.090 0.000 1.637 111 Y N -0.058 120.125 120.300 -0.195 0.000 2.621 111 Y HA 0.742 5.296 4.550 0.005 0.000 0.334 111 Y C 1.233 177.053 175.900 -0.133 0.000 1.074 111 Y CA -1.702 56.273 58.100 -0.208 0.000 1.149 111 Y CB 0.971 39.279 38.460 -0.254 0.000 1.302 111 Y HN -0.103 nan 8.280 nan 0.000 0.501 112 G N -0.959 107.878 108.800 0.061 0.000 2.600 112 G HA2 0.523 4.486 3.960 0.006 0.000 0.303 112 G HA3 0.523 4.486 3.960 0.006 0.000 0.303 112 G C -0.677 174.209 174.900 -0.023 0.000 1.253 112 G CA -0.800 44.309 45.100 0.015 0.000 0.974 112 G HN 0.793 nan 8.290 nan 0.000 0.483 113 G N -1.280 107.516 108.800 -0.006 0.000 2.390 113 G HA2 0.595 4.558 3.960 0.006 0.000 0.270 113 G HA3 0.595 4.558 3.960 0.006 0.000 0.270 113 G C 0.113 175.016 174.900 0.004 0.000 1.211 113 G CA 0.389 45.484 45.100 -0.008 0.000 0.842 113 G HN 0.976 nan 8.290 nan 0.000 0.519 114 G N 0.122 108.918 108.800 -0.007 0.000 2.672 114 G HA2 0.647 4.610 3.960 0.006 0.000 0.292 114 G HA3 0.647 4.610 3.960 0.006 0.000 0.292 114 G C -1.513 173.414 174.900 0.046 0.000 1.375 114 G CA -0.760 44.370 45.100 0.051 0.000 0.890 114 G HN 0.687 nan 8.290 nan 0.000 0.476 115 K N -0.974 119.479 120.400 0.088 0.000 2.572 115 K HA 0.648 4.972 4.320 0.006 0.000 0.263 115 K C -0.358 176.323 176.600 0.135 0.000 0.932 115 K CA -0.166 56.170 56.287 0.081 0.000 0.838 115 K CB 2.015 34.555 32.500 0.067 0.000 1.366 115 K HN 1.042 nan 8.250 nan 0.000 0.425 116 G N 0.053 108.940 108.800 0.144 0.000 2.498 116 G HA2 0.779 4.742 3.960 0.006 0.000 0.312 116 G HA3 0.779 4.742 3.960 0.006 0.000 0.312 116 G C -1.018 173.997 174.900 0.192 0.000 1.230 116 G CA -0.699 44.541 45.100 0.234 0.000 0.968 116 G HN 0.694 nan 8.290 nan 0.000 0.481 117 G N -0.613 108.343 108.800 0.261 0.000 2.768 117 G HA2 0.540 4.503 3.960 0.006 0.000 0.297 117 G HA3 0.540 4.503 3.960 0.006 0.000 0.297 117 G C -1.389 173.640 174.900 0.214 0.000 1.430 117 G CA -0.580 44.671 45.100 0.251 0.000 1.030 117 G HN 0.651 nan 8.290 nan 0.000 0.553 118 I N 1.525 122.158 120.570 0.106 0.000 2.466 118 I HA 0.269 4.442 4.170 0.006 0.000 0.289 118 I C -0.099 176.044 176.117 0.043 0.000 1.026 118 I CA -1.191 60.077 61.300 -0.054 0.000 1.078 118 I CB 2.474 40.196 38.000 -0.465 0.000 1.249 118 I HN 0.160 nan 8.210 nan 0.000 0.429 119 V N 5.896 125.864 119.914 0.090 0.000 2.364 119 V HA 0.163 4.286 4.120 0.006 0.000 0.252 119 V C 0.183 176.375 176.094 0.163 0.000 1.075 119 V CA -0.111 62.278 62.300 0.149 0.000 1.033 119 V CB -0.650 31.265 31.823 0.153 0.000 1.116 119 V HN 0.940 nan 8.190 nan 0.000 0.488 120 C N 1.607 120.986 119.300 0.131 0.000 3.306 120 C HA 0.643 5.106 4.460 0.006 0.000 0.335 120 C C -1.178 173.870 174.990 0.097 0.000 1.382 120 C CA -0.886 58.222 59.018 0.149 0.000 1.254 120 C CB 2.034 29.764 27.740 -0.018 0.000 1.555 120 C HN 0.589 nan 8.230 nan 0.000 0.463 121 D N 1.436 121.884 120.400 0.080 0.000 2.438 121 D HA 0.444 5.087 4.640 0.006 0.000 0.257 121 D C -1.759 174.539 176.300 -0.003 0.000 1.148 121 D CA -1.563 52.448 54.000 0.017 0.000 0.902 121 D CB 1.745 42.534 40.800 -0.019 0.000 1.062 121 D HN 0.340 nan 8.370 nan 0.000 0.518 122 P HA -0.105 nan 4.420 nan 0.000 0.217 122 P C 1.134 178.387 177.300 -0.077 0.000 1.148 122 P CA 0.931 64.038 63.100 0.012 0.000 0.828 122 P CB 0.324 32.069 31.700 0.075 0.000 0.783 123 R N -0.709 119.673 120.500 -0.195 0.000 2.193 123 R HA -0.072 4.271 4.340 0.006 0.000 0.229 123 R C 0.847 177.102 176.300 -0.074 0.000 1.110 123 R CA 1.090 57.082 56.100 -0.180 0.000 0.988 123 R CB -0.413 29.732 30.300 -0.258 0.000 0.871 123 R HN 0.268 nan 8.270 nan 0.000 0.458 124 D N -0.652 119.723 120.400 -0.041 0.000 2.398 124 D HA 0.110 4.754 4.640 0.006 0.000 0.210 124 D C 0.244 176.557 176.300 0.023 0.000 1.094 124 D CA 0.376 54.373 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 0.129 nan 8.370 nan 0.000 0.506 125 M N 0.590 120.206 119.600 0.026 0.000 2.423 125 M HA 0.230 4.713 4.480 0.006 0.000 0.335 125 M C 0.748 177.084 176.300 0.060 0.000 1.177 125 M CA -0.586 54.739 55.300 0.041 0.000 1.038 125 M CB 2.129 34.740 32.600 0.018 0.000 1.641 125 M HN -0.211 nan 8.290 nan 0.000 0.455 126 S N 1.069 116.810 115.700 0.068 0.000 2.655 126 S HA 0.291 4.764 4.470 0.006 0.000 0.265 126 S C 0.732 175.433 174.600 0.168 0.000 1.240 126 S CA -0.505 57.764 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 0.710 nan 8.310 nan 0.000 0.562 127 F N 1.024 121.013 119.950 0.064 0.000 2.102 127 F HA -0.003 4.527 4.527 0.005 0.000 0.298 127 F C 2.806 178.627 175.800 0.035 0.000 1.105 127 F CA 1.485 59.564 58.000 0.132 0.000 1.239 127 F CB -0.055 39.038 39.000 0.154 0.000 0.991 127 F HN 0.542 nan 8.300 nan 0.000 0.474 128 R N -0.042 120.519 120.500 0.101 0.000 2.148 128 R HA -0.112 4.232 4.340 0.006 0.000 0.223 128 R C 1.949 178.141 176.300 -0.181 0.000 1.088 128 R CA 1.325 57.367 56.100 -0.097 0.000 0.985 128 R CB -0.299 29.991 30.300 -0.016 0.000 0.880 128 R HN 0.430 nan 8.270 nan 0.000 0.451 129 E N 0.689 120.833 120.200 -0.094 0.000 2.072 129 E HA -0.122 4.231 4.350 0.006 0.000 0.190 129 E C 1.963 178.455 176.600 -0.179 0.000 0.982 129 E CA 0.792 57.130 56.400 -0.102 0.000 0.803 129 E CB 0.005 29.689 29.700 -0.025 0.000 0.755 129 E HN 0.243 nan 8.360 nan 0.000 0.453 130 L N 1.043 122.176 121.223 -0.149 0.000 2.131 130 L HA -0.206 4.138 4.340 0.006 0.000 0.210 130 L C 2.615 179.373 176.870 -0.188 0.000 1.092 130 L CA 1.138 55.924 54.840 -0.089 0.000 0.759 130 L CB -0.246 41.864 42.059 0.085 0.000 0.903 130 L HN 0.206 nan 8.230 nan 0.000 0.435 131 E N 0.347 120.151 120.200 -0.660 0.000 2.047 131 E HA -0.223 4.130 4.350 0.006 0.000 0.191 131 E C 2.336 178.624 176.600 -0.519 0.000 0.987 131 E CA 0.939 56.646 56.400 -1.154 0.000 0.799 131 E CB 0.102 28.628 29.700 -1.956 0.000 0.752 131 E HN 0.360 nan 8.360 nan 0.000 0.449 132 R N 0.147 120.421 120.500 -0.378 0.000 2.083 132 R HA -0.181 4.163 4.340 0.006 0.000 0.237 132 R C 2.585 178.790 176.300 -0.157 0.000 1.137 132 R CA 1.444 57.414 56.100 -0.218 0.000 0.951 132 R CB -0.499 29.709 30.300 -0.154 0.000 0.851 132 R HN 0.231 nan 8.270 nan 0.000 0.434 133 L N 0.742 121.840 121.223 -0.208 0.000 2.017 133 L HA -0.141 4.202 4.340 0.006 0.000 0.208 133 L C 1.972 178.792 176.870 -0.084 0.000 1.073 133 L CA 1.854 56.544 54.840 -0.250 0.000 0.745 133 L CB -0.513 41.212 42.059 -0.556 0.000 0.894 133 L HN 0.007 nan 8.230 nan 0.000 0.432 134 S N -0.278 115.433 115.700 0.019 0.000 2.359 134 S HA -0.182 4.291 4.470 0.006 0.000 0.224 134 S C 1.984 176.712 174.600 0.213 0.000 1.035 134 S CA 1.542 59.874 58.200 0.220 0.000 1.018 134 S CB -0.352 63.061 63.200 0.355 0.000 0.876 134 S HN 0.477 nan 8.310 nan 0.000 0.448 135 R N 0.558 121.112 120.500 0.090 0.000 2.081 135 R HA -0.036 4.308 4.340 0.006 0.000 0.235 135 R C 2.717 179.059 176.300 0.069 0.000 1.131 135 R CA 1.186 57.331 56.100 0.075 0.000 0.960 135 R CB -0.843 29.447 30.300 -0.017 0.000 0.856 135 R HN 0.483 nan 8.270 nan 0.000 0.436 136 G N 0.293 109.117 108.800 0.040 0.000 2.440 136 G HA2 -0.335 3.628 3.960 0.006 0.000 0.218 136 G HA3 -0.335 3.628 3.960 0.006 0.000 0.218 136 G C 1.249 176.196 174.900 0.078 0.000 1.154 136 G CA 0.694 45.815 45.100 0.035 0.000 0.767 136 G HN 0.339 nan 8.290 nan 0.000 0.552 137 Y N 1.095 121.399 120.300 0.008 0.000 2.145 137 Y HA -0.130 4.423 4.550 0.005 0.000 0.286 137 Y C 2.862 178.817 175.900 0.092 0.000 1.145 137 Y CA 1.684 59.808 58.100 0.041 0.000 1.148 137 Y CB -0.285 38.217 38.460 0.071 0.000 0.981 137 Y HN 0.044 nan 8.280 nan 0.000 0.507 138 V N 0.567 120.607 119.914 0.211 0.000 2.358 138 V HA -0.296 3.828 4.120 0.006 0.000 0.246 138 V C 2.386 178.481 176.094 0.003 0.000 1.047 138 V CA 2.205 64.593 62.300 0.146 0.000 1.035 138 V CB -0.601 31.365 31.823 0.238 0.000 0.658 138 V HN 0.323 nan 8.190 nan 0.000 0.452 139 R N 0.010 120.506 120.500 -0.007 0.000 2.105 139 R HA -0.152 4.191 4.340 0.006 0.000 0.239 139 R C 2.381 178.639 176.300 -0.071 0.000 1.135 139 R CA 1.527 57.597 56.100 -0.050 0.000 0.967 139 R CB -0.521 29.756 30.300 -0.037 0.000 0.861 139 R HN 0.556 nan 8.270 nan 0.000 0.442 140 A N 1.154 123.921 122.820 -0.088 0.000 1.929 140 A HA -0.085 4.238 4.320 0.006 0.000 0.216 140 A C 2.010 179.514 177.584 -0.134 0.000 1.176 140 A CA 1.336 53.305 52.037 -0.114 0.000 0.628 140 A CB -0.335 18.583 19.000 -0.137 0.000 0.816 140 A HN 0.492 nan 8.150 nan 0.000 0.444 141 I N -2.445 118.021 120.570 -0.174 0.000 4.082 141 I HA 0.111 4.285 4.170 0.006 0.000 0.337 141 I C 1.772 177.877 176.117 -0.019 0.000 1.352 141 I CA 1.009 62.232 61.300 -0.129 0.000 1.097 141 I CB 0.029 37.890 38.000 -0.232 0.000 1.048 141 I HN 0.214 nan 8.210 nan 0.000 0.393 142 S N 1.391 117.077 115.700 -0.024 0.000 2.392 142 S HA -0.308 4.165 4.470 0.006 0.000 0.232 142 S C 1.824 176.447 174.600 0.039 0.000 1.041 142 S CA 1.803 60.008 58.200 0.009 0.000 1.026 142 S CB -0.849 62.256 63.200 -0.158 0.000 0.845 142 S HN 0.709 nan 8.310 nan 0.000 0.465 143 Q N 0.887 120.688 119.800 0.001 0.000 2.181 143 Q HA -0.015 4.328 4.340 0.006 0.000 0.205 143 Q C 2.120 178.164 176.000 0.073 0.000 0.980 143 Q CA 1.660 57.474 55.803 0.018 0.000 0.862 143 Q CB -0.500 28.237 28.738 -0.002 0.000 0.905 143 Q HN 1.001 nan 8.270 nan 0.000 0.429 144 I N -3.552 117.082 120.570 0.108 0.000 4.081 144 I HA 0.226 4.399 4.170 0.006 0.000 0.333 144 I C 0.382 176.639 176.117 0.234 0.000 1.413 144 I CA -0.618 60.789 61.300 0.178 0.000 1.110 144 I CB 0.655 38.777 38.000 0.203 0.000 1.082 144 I HN -0.153 nan 8.210 nan 0.000 0.402 145 V N -1.000 119.044 119.914 0.216 0.000 3.181 145 V HA 1.089 5.212 4.120 0.006 0.000 0.314 145 V C 0.116 176.318 176.094 0.180 0.000 1.173 145 V CA -0.028 62.407 62.300 0.225 0.000 1.052 145 V CB 0.927 32.948 31.823 0.329 0.000 1.123 145 V HN 0.456 nan 8.190 nan 0.000 0.454 146 G N -0.115 108.748 108.800 0.105 0.000 2.339 146 G HA2 0.231 4.194 3.960 0.006 0.000 0.381 146 G HA3 0.231 4.194 3.960 0.006 0.000 0.381 146 G C -2.826 172.165 174.900 0.152 0.000 1.400 146 G CA -0.007 45.052 45.100 -0.067 0.000 1.002 146 G HN 0.601 nan 8.290 nan 0.000 0.633 147 P HA -0.068 nan 4.420 nan 0.000 0.218 147 P C 1.776 179.354 177.300 0.463 0.000 1.146 147 P CA 2.779 66.095 63.100 0.360 0.000 0.813 147 P CB 0.088 31.959 31.700 0.284 0.000 0.778 148 T N -6.171 108.571 114.554 0.312 0.000 3.054 148 T HA 0.280 4.633 4.350 0.006 0.000 0.255 148 T C 1.308 176.121 174.700 0.187 0.000 1.035 148 T CA -0.017 62.260 62.100 0.295 0.000 0.941 148 T CB 0.042 69.049 68.868 0.232 0.000 1.026 148 T HN 0.062 nan 8.240 nan 0.000 0.533 149 K N 0.379 120.855 120.400 0.126 0.000 2.353 149 K HA 0.267 4.591 4.320 0.006 0.000 0.206 149 K C -0.562 175.974 176.600 -0.106 0.000 1.191 149 K CA 0.235 56.538 56.287 0.026 0.000 0.897 149 K CB 0.585 33.119 32.500 0.058 0.000 1.283 149 K HN 0.196 nan 8.250 nan 0.000 0.477 150 D N 0.335 120.694 120.400 -0.068 0.000 2.484 150 D HA 0.120 4.764 4.640 0.006 0.000 0.206 150 D C -1.824 174.429 176.300 -0.079 0.000 1.322 150 D CA -0.294 53.623 54.000 -0.138 0.000 0.913 150 D CB 1.659 42.396 40.800 -0.104 0.000 1.559 150 D HN -0.217 nan 8.370 nan 0.000 0.565 151 V N 5.728 125.497 119.914 -0.242 0.000 2.293 151 V HA 0.459 4.583 4.120 0.006 0.000 0.275 151 V C -1.932 173.972 176.094 -0.317 0.000 1.021 151 V CA -1.346 60.776 62.300 -0.296 0.000 0.815 151 V CB 1.061 32.649 31.823 -0.391 0.000 1.025 151 V HN 0.446 nan 8.190 nan 0.000 0.448 152 P HA 0.618 nan 4.420 nan 0.000 0.277 152 P C -0.381 176.770 177.300 -0.249 0.000 1.276 152 P CA -0.089 62.868 63.100 -0.238 0.000 0.788 152 P CB 0.894 32.474 31.700 -0.200 0.000 1.114 153 A N -1.084 121.630 122.820 -0.178 0.000 2.536 153 A HA 0.714 5.037 4.320 0.006 0.000 0.293 153 A C -2.968 174.525 177.584 -0.151 0.000 1.119 153 A CA -1.391 50.551 52.037 -0.158 0.000 0.654 153 A CB 0.405 19.329 19.000 -0.128 0.000 1.291 153 A HN 0.240 nan 8.150 nan 0.000 0.439 154 P HA 0.465 nan 4.420 nan 0.000 0.276 154 P C -0.723 176.486 177.300 -0.151 0.000 1.244 154 P CA 0.123 63.120 63.100 -0.170 0.000 0.801 154 P CB 0.917 32.526 31.700 -0.152 0.000 1.006 155 D N -0.734 119.563 120.400 -0.173 0.000 3.455 155 D HA 0.095 4.738 4.640 0.006 0.000 0.320 155 D C 1.384 177.579 176.300 -0.174 0.000 1.401 155 D CA -0.459 53.450 54.000 -0.150 0.000 0.982 155 D CB 0.875 41.603 40.800 -0.120 0.000 1.397 155 D HN -0.049 nan 8.370 nan 0.000 0.607 156 V N 0.380 120.173 119.914 -0.201 0.000 2.262 156 V HA -0.310 3.813 4.120 0.006 0.000 0.254 156 V C 1.453 177.328 176.094 -0.365 0.000 1.050 156 V CA 2.070 64.164 62.300 -0.343 0.000 1.080 156 V CB -0.521 31.056 31.823 -0.410 0.000 0.711 156 V HN 0.421 nan 8.190 nan 0.000 0.479 157 F N 0.435 120.372 119.950 -0.022 0.000 2.850 157 F HA 0.312 4.842 4.527 0.006 0.000 0.306 157 F C 0.707 176.375 175.800 -0.219 0.000 1.162 157 F CA -0.359 57.615 58.000 -0.042 0.000 1.327 157 F CB -0.237 38.807 39.000 0.073 0.000 0.953 157 F HN 0.278 nan 8.300 nan 0.000 0.507 158 T N -1.613 112.821 114.554 -0.199 0.000 2.918 158 T HA 0.745 5.098 4.350 0.006 0.000 0.286 158 T C -0.247 174.312 174.700 -0.235 0.000 1.026 158 T CA -0.603 61.253 62.100 -0.406 0.000 1.031 158 T CB 2.744 71.210 68.868 -0.670 0.000 1.046 158 T HN 0.167 nan 8.240 nan 0.000 0.479 159 N N -0.470 118.088 118.700 -0.236 0.000 3.278 159 N HA 0.353 5.096 4.740 0.006 0.000 0.307 159 N C 1.157 176.548 175.510 -0.199 0.000 1.551 159 N CA -0.332 52.613 53.050 -0.175 0.000 0.794 159 N CB 0.497 38.909 38.487 -0.126 0.000 1.770 159 N HN 0.581 nan 8.380 nan 0.000 0.612 160 S N -1.539 114.060 115.700 -0.169 0.000 2.399 160 S HA -0.244 4.230 4.470 0.006 0.000 0.231 160 S C 1.615 176.064 174.600 -0.252 0.000 1.022 160 S CA 1.560 59.656 58.200 -0.173 0.000 0.983 160 S CB -0.459 62.663 63.200 -0.131 0.000 0.803 160 S HN 0.635 nan 8.310 nan 0.000 0.480 161 Q N 1.620 121.217 119.800 -0.338 0.000 2.046 161 Q HA 0.097 4.441 4.340 0.006 0.000 0.200 161 Q C 1.920 177.417 176.000 -0.839 0.000 0.975 161 Q CA 1.807 57.240 55.803 -0.618 0.000 0.836 161 Q CB -0.704 27.642 28.738 -0.654 0.000 0.896 161 Q HN 0.711 nan 8.270 nan 0.000 0.428 162 I N -0.179 120.064 120.570 -0.545 0.000 2.208 162 I HA -0.296 3.877 4.170 0.006 0.000 0.245 162 I C 2.047 178.100 176.117 -0.106 0.000 1.097 162 I CA 0.983 62.141 61.300 -0.236 0.000 1.363 162 I CB -0.353 37.514 38.000 -0.221 0.000 1.051 162 I HN 0.307 nan 8.210 nan 0.000 0.413 163 M N 0.446 119.945 119.600 -0.167 0.000 2.108 163 M HA -0.198 4.285 4.480 0.006 0.000 0.261 163 M C 2.634 178.910 176.300 -0.039 0.000 1.066 163 M CA 2.086 57.326 55.300 -0.100 0.000 1.107 163 M CB -1.525 30.995 32.600 -0.134 0.000 1.356 163 M HN 0.325 nan 8.290 nan 0.000 0.406 164 A N -0.043 122.701 122.820 -0.127 0.000 1.865 164 A HA -0.194 4.129 4.320 0.006 0.000 0.217 164 A C 1.987 179.619 177.584 0.081 0.000 1.191 164 A CA 1.522 53.511 52.037 -0.080 0.000 0.623 164 A CB -1.108 17.764 19.000 -0.214 0.000 0.826 164 A HN 0.568 nan 8.150 nan 0.000 0.444 165 W N -0.272 121.046 121.300 0.029 0.000 2.317 165 W HA -0.180 4.482 4.660 0.003 0.000 0.318 165 W C 2.566 179.147 176.519 0.104 0.000 1.227 165 W CA 1.302 58.673 57.345 0.043 0.000 1.269 165 W CB -1.283 28.180 29.460 0.005 0.000 1.155 165 W HN 0.325 nan 8.180 nan 0.000 0.484 166 M N -0.847 118.983 119.600 0.382 0.000 2.108 166 M HA -0.255 4.229 4.480 0.006 0.000 0.261 166 M C 2.304 178.892 176.300 0.481 0.000 1.066 166 M CA 1.574 57.122 55.300 0.414 0.000 1.107 166 M CB -0.757 32.082 32.600 0.400 0.000 1.356 166 M HN -0.113 nan 8.290 nan 0.000 0.406 167 M N 0.482 120.311 119.600 0.381 0.000 2.086 167 M HA -0.221 4.262 4.480 0.006 0.000 0.261 167 M C 1.443 177.915 176.300 0.286 0.000 1.067 167 M CA 2.193 57.730 55.300 0.395 0.000 1.116 167 M CB -0.781 31.956 32.600 0.228 0.000 1.348 167 M HN 0.212 nan 8.290 nan 0.000 0.407 168 D N -0.111 120.424 120.400 0.225 0.000 2.104 168 D HA -0.250 4.393 4.640 0.006 0.000 0.194 168 D C 1.818 178.194 176.300 0.127 0.000 0.994 168 D CA 1.851 55.951 54.000 0.166 0.000 0.830 168 D CB -0.006 40.904 40.800 0.182 0.000 0.959 168 D HN 0.402 nan 8.370 nan 0.000 0.452 169 E N -0.914 119.377 120.200 0.152 0.000 2.051 169 E HA -0.223 4.130 4.350 0.006 0.000 0.192 169 E C 1.921 178.520 176.600 -0.002 0.000 0.991 169 E CA 1.162 57.608 56.400 0.076 0.000 0.799 169 E CB -0.694 29.070 29.700 0.107 0.000 0.748 169 E HN 0.558 nan 8.360 nan 0.000 0.449 170 Y N 0.334 120.574 120.300 -0.100 0.000 2.224 170 Y HA -0.179 4.374 4.550 0.005 0.000 0.289 170 Y C 2.358 178.099 175.900 -0.266 0.000 1.146 170 Y CA 1.911 59.819 58.100 -0.321 0.000 1.182 170 Y CB -0.197 37.794 38.460 -0.782 0.000 0.983 170 Y HN 0.033 nan 8.280 nan 0.000 0.524 171 S N -0.143 115.559 115.700 0.003 0.000 2.382 171 S HA -0.198 4.275 4.470 0.006 0.000 0.228 171 S C 1.908 176.397 174.600 -0.185 0.000 1.027 171 S CA 1.325 59.471 58.200 -0.090 0.000 0.991 171 S CB -0.317 62.902 63.200 0.032 0.000 0.823 171 S HN 0.311 nan 8.310 nan 0.000 0.469 172 R N 1.429 121.851 120.500 -0.130 0.000 2.092 172 R HA 0.136 4.479 4.340 0.006 0.000 0.231 172 R C 1.888 178.072 176.300 -0.194 0.000 1.119 172 R CA 1.213 57.241 56.100 -0.120 0.000 0.970 172 R CB -0.655 29.602 30.300 -0.072 0.000 0.864 172 R HN 0.440 nan 8.270 nan 0.000 0.440 173 I N 0.140 120.529 120.570 -0.302 0.000 2.286 173 I HA -0.207 3.966 4.170 0.006 0.000 0.245 173 I C 1.214 177.092 176.117 -0.398 0.000 1.104 173 I CA 1.346 62.431 61.300 -0.358 0.000 1.397 173 I CB -0.202 37.509 38.000 -0.481 0.000 1.072 173 I HN 0.115 nan 8.210 nan 0.000 0.417 174 D N 0.606 120.668 120.400 -0.564 0.000 2.269 174 D HA -0.108 4.536 4.640 0.006 0.000 0.208 174 D C 0.623 176.687 176.300 -0.393 0.000 0.963 174 D CA 0.599 54.238 54.000 -0.601 0.000 0.864 174 D CB -0.006 40.126 40.800 -1.113 0.000 0.936 174 D HN 0.275 nan 8.370 nan 0.000 0.505 175 E N -1.586 118.449 120.200 -0.275 0.000 2.957 175 E HA -0.218 4.135 4.350 0.006 0.000 0.287 175 E C -0.715 175.944 176.600 0.099 0.000 0.976 175 E CA 0.230 56.596 56.400 -0.058 0.000 0.907 175 E CB -1.668 28.047 29.700 0.026 0.000 1.456 175 E HN 0.402 nan 8.360 nan 0.000 0.421 176 F N -2.694 117.264 119.950 0.013 0.000 2.703 176 F HA 0.415 4.945 4.527 0.005 0.000 0.308 176 F C -0.424 175.415 175.800 0.066 0.000 1.126 176 F CA -1.440 56.582 58.000 0.036 0.000 0.959 176 F CB 0.679 39.700 39.000 0.036 0.000 1.297 176 F HN -0.314 nan 8.300 nan 0.000 0.441 177 N N 1.850 120.734 118.700 0.305 0.000 2.301 177 N HA 0.048 4.791 4.740 0.006 0.000 0.267 177 N C -0.656 175.043 175.510 0.314 0.000 1.304 177 N CA 0.571 53.760 53.050 0.232 0.000 0.851 177 N CB 0.739 39.340 38.487 0.191 0.000 1.070 177 N HN 0.608 nan 8.380 nan 0.000 0.483 178 S N 3.820 119.648 115.700 0.213 0.000 2.080 178 S HA 0.231 4.704 4.470 0.006 0.000 0.162 178 S C -1.668 173.077 174.600 0.242 0.000 1.618 178 S CA -1.004 57.351 58.200 0.259 0.000 1.200 178 S CB 1.529 64.879 63.200 0.249 0.000 1.135 178 S HN 0.400 nan 8.310 nan 0.000 0.455 179 P HA -0.049 nan 4.420 nan 0.000 0.217 179 P C 1.629 179.020 177.300 0.151 0.000 1.150 179 P CA 0.816 64.010 63.100 0.157 0.000 0.832 179 P CB 0.008 31.796 31.700 0.146 0.000 0.787 180 G N -1.354 107.535 108.800 0.148 0.000 2.776 180 G HA2 -0.209 3.754 3.960 0.006 0.000 0.209 180 G HA3 -0.209 3.754 3.960 0.006 0.000 0.209 180 G C 1.066 176.140 174.900 0.290 0.000 1.145 180 G CA -0.188 45.013 45.100 0.169 0.000 0.791 180 G HN 0.184 nan 8.290 nan 0.000 0.530 181 F N 0.474 120.441 119.950 0.028 0.000 2.186 181 F HA 0.337 4.867 4.527 0.005 0.000 0.299 181 F C 0.570 176.326 175.800 -0.074 0.000 1.090 181 F CA -0.137 57.773 58.000 -0.151 0.000 1.307 181 F CB 0.182 38.902 39.000 -0.467 0.000 1.019 181 F HN 0.024 nan 8.300 nan 0.000 0.489 182 I N 0.677 120.990 120.570 -0.429 0.000 2.692 182 I HA 0.277 4.450 4.170 0.006 0.000 0.293 182 I C -0.503 175.497 176.117 -0.195 0.000 1.200 182 I CA -0.521 60.445 61.300 -0.556 0.000 1.036 182 I CB 1.845 39.345 38.000 -0.833 0.000 1.258 182 I HN 0.143 nan 8.210 nan 0.000 0.421 183 T N 1.802 116.265 114.554 -0.152 0.000 2.923 183 T HA 0.668 5.022 4.350 0.006 0.000 0.281 183 T C 0.770 175.419 174.700 -0.084 0.000 0.995 183 T CA 0.048 62.112 62.100 -0.060 0.000 0.985 183 T CB 1.500 70.364 68.868 -0.006 0.000 1.114 183 T HN 1.387 nan 8.240 nan 0.000 0.548 184 G N 0.533 109.299 108.800 -0.056 0.000 2.137 184 G HA2 -0.206 3.757 3.960 0.006 0.000 0.237 184 G HA3 -0.206 3.757 3.960 0.006 0.000 0.237 184 G C -0.087 174.763 174.900 -0.083 0.000 1.002 184 G CA 0.173 45.231 45.100 -0.071 0.000 0.702 184 G HN 0.890 nan 8.290 nan 0.000 0.515 185 K N 0.481 120.839 120.400 -0.070 0.000 2.168 185 K HA 0.416 4.739 4.320 0.006 0.000 0.258 185 K C -2.194 174.353 176.600 -0.088 0.000 1.010 185 K CA -1.674 54.567 56.287 -0.078 0.000 0.929 185 K CB 0.592 33.060 32.500 -0.053 0.000 0.998 185 K HN 0.042 nan 8.250 nan 0.000 0.479 186 P HA -0.016 nan 4.420 nan 0.000 0.269 186 P C 0.568 177.795 177.300 -0.121 0.000 1.215 186 P CA 0.046 63.087 63.100 -0.100 0.000 0.780 186 P CB 0.460 32.102 31.700 -0.097 0.000 0.898 187 L N 2.056 123.200 121.223 -0.132 0.000 2.043 187 L HA -0.192 4.151 4.340 0.006 0.000 0.212 187 L C 2.205 178.938 176.870 -0.228 0.000 1.075 187 L CA 1.620 56.340 54.840 -0.201 0.000 0.752 187 L CB -0.920 41.027 42.059 -0.185 0.000 0.891 187 L HN 0.293 nan 8.230 nan 0.000 0.432 188 V N -2.950 116.870 119.914 -0.157 0.000 2.913 188 V HA -0.159 3.964 4.120 0.006 0.000 0.260 188 V C 1.746 177.752 176.094 -0.146 0.000 1.098 188 V CA 1.232 63.445 62.300 -0.144 0.000 1.121 188 V CB -0.592 31.180 31.823 -0.086 0.000 0.714 188 V HN 0.403 nan 8.190 nan 0.000 0.487 189 L N 1.229 122.372 121.223 -0.133 0.000 2.741 189 L HA 0.567 4.911 4.340 0.006 0.000 0.237 189 L C 1.519 178.321 176.870 -0.113 0.000 1.178 189 L CA 0.515 55.300 54.840 -0.091 0.000 0.973 189 L CB -0.157 41.874 42.059 -0.046 0.000 1.255 189 L HN 0.596 nan 8.230 nan 0.000 0.498 190 G N 0.107 108.752 108.800 -0.258 0.000 2.141 190 G HA2 -0.189 3.775 3.960 0.006 0.000 0.195 190 G HA3 -0.189 3.775 3.960 0.006 0.000 0.195 190 G C 0.496 175.332 174.900 -0.107 0.000 1.012 190 G CA -0.257 44.643 45.100 -0.334 0.000 0.696 190 G HN 0.489 nan 8.290 nan 0.000 0.508 191 G N -0.513 108.190 108.800 -0.162 0.000 2.653 191 G HA2 0.583 4.546 3.960 0.006 0.000 0.265 191 G HA3 0.583 4.546 3.960 0.006 0.000 0.265 191 G C 0.291 175.133 174.900 -0.097 0.000 1.237 191 G CA 0.779 45.822 45.100 -0.094 0.000 0.946 191 G HN 1.323 nan 8.290 nan 0.000 0.522 192 S N -1.477 114.188 115.700 -0.060 0.000 2.536 192 S HA 0.451 4.924 4.470 0.006 0.000 0.298 192 S C -0.270 174.309 174.600 -0.034 0.000 1.083 192 S CA -0.853 57.322 58.200 -0.040 0.000 0.995 192 S CB 0.641 63.872 63.200 0.053 0.000 1.058 192 S HN 0.525 nan 8.310 nan 0.000 0.488 193 H N 1.222 120.356 119.070 0.105 0.000 2.757 193 H HA 0.260 4.819 4.556 0.005 0.000 0.370 193 H C 1.468 176.874 175.328 0.130 0.000 1.172 193 H CA 1.514 57.623 56.048 0.101 0.000 1.426 193 H CB 0.440 30.267 29.762 0.110 0.000 1.438 193 H HN 1.173 nan 8.280 nan 0.000 0.612 194 G N 1.987 110.935 108.800 0.246 0.000 2.137 194 G HA2 -0.307 3.656 3.960 0.006 0.000 0.237 194 G HA3 -0.307 3.656 3.960 0.006 0.000 0.237 194 G C 1.318 176.294 174.900 0.127 0.000 1.002 194 G CA 0.551 45.762 45.100 0.186 0.000 0.702 194 G HN 0.607 nan 8.290 nan 0.000 0.515 195 R N -0.009 120.544 120.500 0.089 0.000 2.055 195 R HA 0.137 4.481 4.340 0.006 0.000 0.226 195 R C 2.320 178.617 176.300 -0.005 0.000 1.135 195 R CA 1.265 57.386 56.100 0.035 0.000 0.959 195 R CB -0.393 29.916 30.300 0.015 0.000 0.854 195 R HN 0.567 nan 8.270 nan 0.000 0.431 196 E N 0.901 121.100 120.200 -0.001 0.000 2.108 196 E HA -0.260 4.094 4.350 0.006 0.000 0.203 196 E C 1.183 177.724 176.600 -0.099 0.000 1.022 196 E CA 2.139 58.519 56.400 -0.033 0.000 0.823 196 E CB -0.012 29.689 29.700 0.001 0.000 0.744 196 E HN 0.389 nan 8.360 nan 0.000 0.456 197 S N -0.900 114.746 115.700 -0.089 0.000 2.556 197 S HA 0.376 4.849 4.470 0.006 0.000 0.216 197 S C 1.782 176.250 174.600 -0.219 0.000 0.970 197 S CA 0.249 58.310 58.200 -0.232 0.000 0.912 197 S CB 0.735 63.886 63.200 -0.081 0.000 0.790 197 S HN 0.440 nan 8.310 nan 0.000 0.504 198 A N 2.764 125.524 122.820 -0.100 0.000 1.869 198 A HA -0.147 4.176 4.320 0.006 0.000 0.218 198 A C 2.374 179.900 177.584 -0.096 0.000 1.203 198 A CA 2.595 54.601 52.037 -0.051 0.000 0.638 198 A CB -1.903 17.085 19.000 -0.019 0.000 0.831 198 A HN 0.536 nan 8.150 nan 0.000 0.450 199 T N 0.188 114.660 114.554 -0.137 0.000 2.622 199 T HA -0.033 4.321 4.350 0.006 0.000 0.266 199 T C 2.271 176.861 174.700 -0.183 0.000 1.047 199 T CA 2.099 64.118 62.100 -0.134 0.000 1.159 199 T CB -0.747 68.040 68.868 -0.135 0.000 0.863 199 T HN 0.693 nan 8.240 nan 0.000 0.422 200 A N 1.794 124.406 122.820 -0.346 0.000 1.884 200 A HA -0.237 4.087 4.320 0.006 0.000 0.219 200 A C 2.265 179.660 177.584 -0.316 0.000 1.197 200 A CA 2.091 53.841 52.037 -0.478 0.000 0.637 200 A CB -0.631 17.640 19.000 -1.215 0.000 0.827 200 A HN 0.477 nan 8.150 nan 0.000 0.450 201 K N -1.167 119.052 120.400 -0.302 0.000 2.103 201 K HA -0.126 4.197 4.320 0.006 0.000 0.207 201 K C 2.124 178.758 176.600 0.057 0.000 1.048 201 K CA 1.083 57.348 56.287 -0.037 0.000 0.930 201 K CB -0.485 32.051 32.500 0.060 0.000 0.716 201 K HN 0.512 nan 8.250 nan 0.000 0.444 202 G N 0.742 109.550 108.800 0.013 0.000 2.422 202 G HA2 -0.213 3.751 3.960 0.006 0.000 0.218 202 G HA3 -0.213 3.751 3.960 0.006 0.000 0.218 202 G C 1.533 176.467 174.900 0.056 0.000 1.146 202 G CA 0.697 45.825 45.100 0.046 0.000 0.769 202 G HN 0.099 nan 8.290 nan 0.000 0.547 203 V N 0.978 120.909 119.914 0.029 0.000 2.261 203 V HA -0.191 3.932 4.120 0.006 0.000 0.246 203 V C 3.153 179.299 176.094 0.086 0.000 1.047 203 V CA 2.378 64.708 62.300 0.051 0.000 1.015 203 V CB -1.043 30.795 31.823 0.025 0.000 0.642 203 V HN 0.386 nan 8.190 nan 0.000 0.446 204 T N 0.451 115.080 114.554 0.126 0.000 2.737 204 T HA -0.184 4.169 4.350 0.006 0.000 0.269 204 T C 1.768 176.548 174.700 0.134 0.000 1.040 204 T CA 1.921 64.149 62.100 0.213 0.000 1.142 204 T CB -0.345 68.808 68.868 0.476 0.000 0.861 204 T HN 0.382 nan 8.240 nan 0.000 0.456 205 I N 0.521 121.155 120.570 0.108 0.000 2.315 205 I HA -0.153 4.020 4.170 0.006 0.000 0.248 205 I C 2.570 178.646 176.117 -0.068 0.000 1.117 205 I CA 0.731 62.053 61.300 0.037 0.000 1.404 205 I CB -0.454 37.585 38.000 0.065 0.000 1.071 205 I HN 0.326 nan 8.210 nan 0.000 0.419 206 C N 0.676 119.965 119.300 -0.019 0.000 2.440 206 C HA -0.079 4.385 4.460 0.006 0.000 0.278 206 C C 2.727 177.624 174.990 -0.156 0.000 1.295 206 C CA 0.388 59.367 59.018 -0.065 0.000 1.738 206 C CB -0.757 27.096 27.740 0.188 0.000 1.987 206 C HN 0.425 nan 8.230 nan 0.000 0.492 207 I N 0.952 121.502 120.570 -0.033 0.000 2.142 207 I HA -0.224 3.949 4.170 0.006 0.000 0.240 207 I C 2.558 178.623 176.117 -0.087 0.000 1.078 207 I CA 1.606 62.896 61.300 -0.016 0.000 1.343 207 I CB -0.470 37.560 38.000 0.049 0.000 1.046 207 I HN 0.347 nan 8.210 nan 0.000 0.405 208 K N 0.329 120.677 120.400 -0.087 0.000 2.032 208 K HA -0.265 4.058 4.320 0.006 0.000 0.209 208 K C 2.122 178.592 176.600 -0.216 0.000 1.048 208 K CA 1.794 58.014 56.287 -0.112 0.000 0.927 208 K CB -0.209 32.244 32.500 -0.078 0.000 0.712 208 K HN 0.116 nan 8.250 nan 0.000 0.441 209 E N 0.639 120.611 120.200 -0.379 0.000 2.110 209 E HA -0.119 4.234 4.350 0.006 0.000 0.193 209 E C 1.749 177.935 176.600 -0.691 0.000 0.988 209 E CA 1.290 57.326 56.400 -0.607 0.000 0.804 209 E CB -0.117 29.010 29.700 -0.954 0.000 0.745 209 E HN 0.327 nan 8.360 nan 0.000 0.458 210 A N 0.631 123.064 122.820 -0.645 0.000 1.902 210 A HA -0.065 4.259 4.320 0.006 0.000 0.217 210 A C 2.402 179.929 177.584 -0.094 0.000 1.181 210 A CA 1.889 53.824 52.037 -0.170 0.000 0.623 210 A CB -0.958 18.093 19.000 0.084 0.000 0.818 210 A HN 0.348 nan 8.150 nan 0.000 0.443 211 A N 0.129 122.885 122.820 -0.108 0.000 1.873 211 A HA -0.242 4.081 4.320 0.006 0.000 0.218 211 A C 2.101 179.641 177.584 -0.072 0.000 1.193 211 A CA 2.040 54.040 52.037 -0.061 0.000 0.629 211 A CB -0.587 18.379 19.000 -0.056 0.000 0.826 211 A HN 0.545 nan 8.150 nan 0.000 0.447 212 K N -0.531 119.800 120.400 -0.116 0.000 2.113 212 K HA -0.180 4.143 4.320 0.006 0.000 0.208 212 K C 1.988 178.531 176.600 -0.095 0.000 1.047 212 K CA 1.550 57.776 56.287 -0.103 0.000 0.928 212 K CB -0.127 32.297 32.500 -0.127 0.000 0.716 212 K HN 0.261 nan 8.250 nan 0.000 0.446 213 K N 0.376 120.693 120.400 -0.139 0.000 2.148 213 K HA -0.056 4.267 4.320 0.006 0.000 0.204 213 K C 1.677 178.269 176.600 -0.014 0.000 1.050 213 K CA 0.979 57.177 56.287 -0.149 0.000 0.942 213 K CB 0.051 32.311 32.500 -0.400 0.000 0.724 213 K HN 0.041 nan 8.250 nan 0.000 0.446 214 R N 0.089 120.593 120.500 0.006 0.000 2.388 214 R HA 0.094 4.437 4.340 0.006 0.000 0.247 214 R C 0.384 176.697 176.300 0.022 0.000 0.931 214 R CA 0.315 56.440 56.100 0.041 0.000 1.082 214 R CB -0.253 30.080 30.300 0.054 0.000 1.135 214 R HN 0.388 nan 8.270 nan 0.000 0.525 215 G N 1.879 110.681 108.800 0.004 0.000 2.305 215 G HA2 -0.267 3.696 3.960 0.006 0.000 0.287 215 G HA3 -0.267 3.696 3.960 0.006 0.000 0.287 215 G C 0.085 174.984 174.900 -0.000 0.000 1.036 215 G CA 0.122 45.223 45.100 0.000 0.000 0.887 215 G HN 0.337 nan 8.290 nan 0.000 0.505 216 I N 0.789 121.356 120.570 -0.005 0.000 2.330 216 I HA 0.170 4.344 4.170 0.006 0.000 0.286 216 I C 0.194 176.303 176.117 -0.013 0.000 1.025 216 I CA -0.869 60.430 61.300 -0.003 0.000 1.197 216 I CB 1.030 39.034 38.000 0.006 0.000 1.358 216 I HN 0.024 nan 8.210 nan 0.000 0.467 217 D N 5.942 126.335 120.400 -0.012 0.000 2.493 217 D HA -0.005 4.638 4.640 0.006 0.000 0.240 217 D C 1.164 177.454 176.300 -0.017 0.000 1.142 217 D CA 0.176 54.166 54.000 -0.018 0.000 0.872 217 D CB 1.263 42.053 40.800 -0.016 0.000 1.173 217 D HN 0.346 nan 8.370 nan 0.000 0.467 218 I N 3.888 124.443 120.570 -0.025 0.000 2.439 218 I HA -0.202 3.972 4.170 0.006 0.000 0.251 218 I C 2.056 178.158 176.117 -0.024 0.000 1.139 218 I CA 0.954 62.240 61.300 -0.022 0.000 1.438 218 I CB -0.394 37.586 38.000 -0.033 0.000 1.085 218 I HN 0.424 nan 8.210 nan 0.000 0.427 219 K N 0.306 120.688 120.400 -0.031 0.000 2.281 219 K HA -0.118 4.206 4.320 0.006 0.000 0.203 219 K C 1.663 178.245 176.600 -0.030 0.000 1.046 219 K CA 1.272 57.537 56.287 -0.038 0.000 0.938 219 K CB -0.185 32.292 32.500 -0.039 0.000 0.737 219 K HN 0.434 nan 8.250 nan 0.000 0.458 220 G N -0.134 108.655 108.800 -0.018 0.000 3.342 220 G HA2 0.253 4.217 3.960 0.006 0.000 0.252 220 G HA3 0.253 4.217 3.960 0.006 0.000 0.252 220 G C -0.032 174.868 174.900 0.001 0.000 1.011 220 G CA -0.082 45.011 45.100 -0.011 0.000 0.869 220 G HN 0.236 nan 8.290 nan 0.000 0.514 221 A N 1.410 124.233 122.820 0.004 0.000 2.566 221 A HA 0.379 4.702 4.320 0.006 0.000 0.245 221 A C 0.578 178.179 177.584 0.028 0.000 1.056 221 A CA -0.015 52.032 52.037 0.016 0.000 0.757 221 A CB -0.005 19.005 19.000 0.016 0.000 0.979 221 A HN 0.389 nan 8.150 nan 0.000 0.508 222 R N 2.228 122.750 120.500 0.037 0.000 2.288 222 R HA 0.325 4.668 4.340 0.006 0.000 0.330 222 R C -0.915 175.422 176.300 0.062 0.000 1.069 222 R CA -0.220 55.910 56.100 0.050 0.000 0.941 222 R CB 0.372 30.709 30.300 0.061 0.000 0.998 222 R HN 0.440 nan 8.270 nan 0.000 0.452 223 V N 4.057 124.012 119.914 0.069 0.000 2.513 223 V HA 0.338 4.461 4.120 0.006 0.000 0.299 223 V C 0.023 176.172 176.094 0.092 0.000 1.035 223 V CA -0.846 61.502 62.300 0.080 0.000 0.889 223 V CB 2.132 34.007 31.823 0.086 0.000 0.988 223 V HN 0.411 nan 8.190 nan 0.000 0.440 224 V N 5.110 125.081 119.914 0.094 0.000 2.407 224 V HA 0.431 4.554 4.120 0.006 0.000 0.291 224 V C -0.372 175.783 176.094 0.102 0.000 1.018 224 V CA -0.527 61.833 62.300 0.100 0.000 0.842 224 V CB 1.960 33.840 31.823 0.095 0.000 0.996 224 V HN 0.627 nan 8.190 nan 0.000 0.426 225 V N 5.162 125.148 119.914 0.120 0.000 2.334 225 V HA 0.379 4.502 4.120 0.006 0.000 0.281 225 V C 0.120 176.295 176.094 0.135 0.000 1.016 225 V CA -0.487 61.893 62.300 0.134 0.000 0.832 225 V CB 1.394 33.323 31.823 0.177 0.000 0.999 225 V HN 0.926 nan 8.190 nan 0.000 0.439 226 Q N 3.376 123.238 119.800 0.105 0.000 2.286 226 Q HA 0.537 4.881 4.340 0.006 0.000 0.257 226 Q C 0.396 176.460 176.000 0.107 0.000 0.941 226 Q CA 0.538 56.399 55.803 0.096 0.000 0.912 226 Q CB 1.303 30.080 28.738 0.065 0.000 1.192 226 Q HN 1.179 nan 8.270 nan 0.000 0.410 227 G N 3.657 112.534 108.800 0.127 0.000 3.421 227 G HA2 -0.254 3.709 3.960 0.006 0.000 0.656 227 G HA3 -0.254 3.709 3.960 0.006 0.000 0.656 227 G C -0.882 174.143 174.900 0.207 0.000 1.007 227 G CA -0.438 44.743 45.100 0.135 0.000 0.811 227 G HN 0.640 nan 8.290 nan 0.000 0.433 228 F N 4.128 124.109 119.950 0.051 0.000 2.983 228 F HA 0.494 5.025 4.527 0.006 0.000 0.307 228 F C 1.471 177.299 175.800 0.048 0.000 1.218 228 F CA 0.160 58.191 58.000 0.050 0.000 1.323 228 F CB -0.008 39.022 39.000 0.050 0.000 0.989 228 F HN 0.634 nan 8.300 nan 0.000 0.509 229 G N 0.670 109.474 108.800 0.005 0.000 2.751 229 G HA2 -0.145 3.819 3.960 0.006 0.000 0.187 229 G HA3 -0.145 3.819 3.960 0.006 0.000 0.187 229 G C 1.177 176.010 174.900 -0.112 0.000 1.733 229 G CA 0.467 45.551 45.100 -0.027 0.000 0.898 229 G HN 0.343 nan 8.290 nan 0.000 0.408 230 N N -0.610 118.043 118.700 -0.079 0.000 2.591 230 N HA 0.087 4.831 4.740 0.006 0.000 0.200 230 N C 2.290 177.753 175.510 -0.077 0.000 1.040 230 N CA 0.671 53.672 53.050 -0.081 0.000 0.911 230 N CB 0.412 38.864 38.487 -0.058 0.000 1.259 230 N HN 0.275 nan 8.380 nan 0.000 0.438 231 A N 0.492 123.269 122.820 -0.072 0.000 1.975 231 A HA 0.190 4.513 4.320 0.006 0.000 0.215 231 A C 2.103 179.678 177.584 -0.016 0.000 1.170 231 A CA 1.508 53.502 52.037 -0.072 0.000 0.656 231 A CB -0.940 18.008 19.000 -0.087 0.000 0.821 231 A HN 0.391 nan 8.150 nan 0.000 0.449 232 G N 0.593 109.377 108.800 -0.026 0.000 2.453 232 G HA2 -0.243 3.720 3.960 0.006 0.000 0.215 232 G HA3 -0.243 3.720 3.960 0.006 0.000 0.215 232 G C 2.037 176.903 174.900 -0.058 0.000 1.201 232 G CA 2.047 47.153 45.100 0.010 0.000 0.784 232 G HN 0.848 nan 8.290 nan 0.000 0.545 233 S N -0.130 115.360 115.700 -0.349 0.000 2.365 233 S HA -0.300 4.174 4.470 0.006 0.000 0.225 233 S C 2.181 176.652 174.600 -0.214 0.000 1.039 233 S CA 1.800 59.569 58.200 -0.719 0.000 1.033 233 S CB -0.884 61.756 63.200 -0.933 0.000 0.887 233 S HN 0.529 nan 8.310 nan 0.000 0.447 234 Y N 2.299 122.472 120.300 -0.212 0.000 2.128 234 Y HA -0.066 4.487 4.550 0.005 0.000 0.284 234 Y C 2.190 178.037 175.900 -0.087 0.000 1.154 234 Y CA 1.775 59.785 58.100 -0.150 0.000 1.149 234 Y CB -0.382 37.957 38.460 -0.201 0.000 0.976 234 Y HN 0.220 nan 8.280 nan 0.000 0.505 235 L N -0.279 121.071 121.223 0.212 0.000 2.083 235 L HA -0.250 4.093 4.340 0.006 0.000 0.209 235 L C 2.788 179.768 176.870 0.183 0.000 1.083 235 L CA 1.092 56.053 54.840 0.201 0.000 0.752 235 L CB -0.923 41.230 42.059 0.157 0.000 0.899 235 L HN 0.368 nan 8.230 nan 0.000 0.433 236 A N 0.594 123.512 122.820 0.162 0.000 1.877 236 A HA -0.264 4.059 4.320 0.006 0.000 0.216 236 A C 2.322 180.021 177.584 0.192 0.000 1.186 236 A CA 2.059 54.222 52.037 0.210 0.000 0.620 236 A CB -0.435 18.775 19.000 0.350 0.000 0.822 236 A HN 0.338 nan 8.150 nan 0.000 0.443 237 K N -1.410 119.064 120.400 0.124 0.000 2.147 237 K HA -0.119 4.205 4.320 0.006 0.000 0.205 237 K C 1.503 178.211 176.600 0.180 0.000 1.049 237 K CA 1.586 57.944 56.287 0.118 0.000 0.936 237 K CB -0.481 32.015 32.500 -0.006 0.000 0.722 237 K HN 0.276 nan 8.250 nan 0.000 0.446 238 F N 0.471 120.362 119.950 -0.099 0.000 2.206 238 F HA -0.045 4.485 4.527 0.006 0.000 0.298 238 F C 1.967 177.770 175.800 0.005 0.000 1.090 238 F CA 1.013 58.971 58.000 -0.070 0.000 1.323 238 F CB -0.155 38.823 39.000 -0.038 0.000 1.028 238 F HN 0.036 nan 8.300 nan 0.000 0.492 239 M N -1.192 118.528 119.600 0.199 0.000 2.123 239 M HA -0.176 4.308 4.480 0.006 0.000 0.263 239 M C 2.388 178.742 176.300 0.090 0.000 1.069 239 M CA 1.502 56.874 55.300 0.120 0.000 1.133 239 M CB -1.863 30.819 32.600 0.137 0.000 1.356 239 M HN 0.225 nan 8.290 nan 0.000 0.415 240 H N 0.446 119.541 119.070 0.041 0.000 2.422 240 H HA -0.161 4.398 4.556 0.006 0.000 0.298 240 H C 0.788 176.110 175.328 -0.011 0.000 1.098 240 H CA 1.756 57.816 56.048 0.020 0.000 1.315 240 H CB 0.257 30.044 29.762 0.042 0.000 1.382 240 H HN 0.271 nan 8.280 nan 0.000 0.523 241 D N 0.086 120.462 120.400 -0.039 0.000 2.234 241 D HA 0.019 4.662 4.640 0.006 0.000 0.205 241 D C 1.880 178.078 176.300 -0.170 0.000 0.962 241 D CA 0.908 54.828 54.000 -0.134 0.000 0.855 241 D CB -0.132 40.602 40.800 -0.111 0.000 0.951 241 D HN 0.428 nan 8.370 nan 0.000 0.500 242 A N -0.385 122.348 122.820 -0.145 0.000 2.238 242 A HA 0.451 4.774 4.320 0.006 0.000 0.208 242 A C 1.721 179.240 177.584 -0.107 0.000 1.177 242 A CA 0.912 52.869 52.037 -0.134 0.000 0.804 242 A CB -0.224 18.709 19.000 -0.112 0.000 0.823 242 A HN 0.221 nan 8.150 nan 0.000 0.482 243 G N -2.042 106.681 108.800 -0.129 0.000 2.141 243 G HA2 0.119 4.082 3.960 0.006 0.000 0.231 243 G HA3 0.119 4.082 3.960 0.006 0.000 0.231 243 G C 0.353 175.211 174.900 -0.071 0.000 0.984 243 G CA 0.222 45.249 45.100 -0.122 0.000 0.660 243 G HN 1.526 nan 8.290 nan 0.000 0.525 244 A N 0.011 122.809 122.820 -0.036 0.000 2.340 244 A HA 0.659 4.982 4.320 0.006 0.000 0.268 244 A C 0.648 178.252 177.584 0.033 0.000 1.100 244 A CA -0.037 52.004 52.037 0.007 0.000 0.803 244 A CB 0.405 19.425 19.000 0.034 0.000 1.043 244 A HN 0.345 nan 8.150 nan 0.000 0.488 245 K N 2.011 122.430 120.400 0.030 0.000 2.167 245 K HA 0.229 4.552 4.320 0.006 0.000 0.275 245 K C -0.644 175.989 176.600 0.054 0.000 1.103 245 K CA -0.159 56.152 56.287 0.039 0.000 0.963 245 K CB 0.294 32.798 32.500 0.008 0.000 1.243 245 K HN 0.442 nan 8.250 nan 0.000 0.407 246 V N 4.366 124.335 119.914 0.091 0.000 2.304 246 V HA -0.076 4.047 4.120 0.006 0.000 0.239 246 V C 1.340 177.452 176.094 0.030 0.000 1.201 246 V CA 0.356 62.706 62.300 0.082 0.000 1.254 246 V CB 0.172 32.062 31.823 0.111 0.000 1.335 246 V HN 0.565 nan 8.190 nan 0.000 0.491 247 V N 3.745 123.671 119.914 0.021 0.000 3.444 247 V HA 0.328 4.452 4.120 0.006 0.000 0.271 247 V C 1.063 177.158 176.094 0.003 0.000 1.188 247 V CA 1.447 63.718 62.300 -0.047 0.000 1.168 247 V CB -0.273 31.541 31.823 -0.016 0.000 0.810 247 V HN 0.856 nan 8.190 nan 0.000 0.500 248 G N 0.115 108.952 108.800 0.061 0.000 2.752 248 G HA2 0.562 4.525 3.960 0.006 0.000 0.298 248 G HA3 0.562 4.525 3.960 0.006 0.000 0.298 248 G C -1.285 173.652 174.900 0.062 0.000 1.434 248 G CA -0.163 44.992 45.100 0.091 0.000 1.004 248 G HN 0.514 nan 8.290 nan 0.000 0.560 249 I N -1.005 119.573 120.570 0.013 0.000 3.174 249 I HA 0.969 5.142 4.170 0.006 0.000 0.313 249 I C -0.431 175.693 176.117 0.012 0.000 1.155 249 I CA -1.240 60.068 61.300 0.014 0.000 0.977 249 I CB 2.619 40.526 38.000 -0.154 0.000 1.248 249 I HN 0.795 nan 8.210 nan 0.000 0.453 250 S N 0.866 116.612 115.700 0.077 0.000 2.533 250 S HA 0.582 5.056 4.470 0.006 0.000 0.271 250 S C -1.168 173.525 174.600 0.155 0.000 1.143 250 S CA -0.593 57.657 58.200 0.084 0.000 0.891 250 S CB 1.987 65.233 63.200 0.078 0.000 1.105 250 S HN 0.857 nan 8.310 nan 0.000 0.468 251 D N 2.737 123.233 120.400 0.159 0.000 2.871 251 D HA 0.638 5.282 4.640 0.006 0.000 0.223 251 D C 1.328 177.720 176.300 0.154 0.000 1.225 251 D CA 0.109 54.227 54.000 0.196 0.000 1.188 251 D CB -0.576 40.367 40.800 0.237 0.000 1.105 251 D HN 0.759 nan 8.370 nan 0.000 0.444 252 A N -1.956 120.987 122.820 0.205 0.000 2.303 252 A HA 0.198 4.521 4.320 0.006 0.000 0.217 252 A C 0.060 177.578 177.584 -0.111 0.000 1.205 252 A CA -0.050 52.016 52.037 0.048 0.000 0.875 252 A CB -0.352 18.654 19.000 0.010 0.000 0.910 252 A HN 0.406 nan 8.150 nan 0.000 0.501 253 Y N -0.075 120.246 120.300 0.034 0.000 2.699 253 Y HA 0.477 5.030 4.550 0.006 0.000 0.282 253 Y C 1.146 177.059 175.900 0.021 0.000 1.058 253 Y CA -0.114 58.002 58.100 0.025 0.000 1.194 253 Y CB 0.293 38.768 38.460 0.025 0.000 1.193 253 Y HN 0.460 nan 8.280 nan 0.000 0.562 254 G N -0.479 108.389 108.800 0.113 0.000 2.466 254 G HA2 0.289 4.252 3.960 0.006 0.000 0.316 254 G HA3 0.289 4.252 3.960 0.006 0.000 0.316 254 G C -0.376 174.566 174.900 0.070 0.000 1.270 254 G CA -0.555 44.591 45.100 0.077 0.000 0.982 254 G HN 0.667 nan 8.290 nan 0.000 0.506 255 G N -1.647 107.184 108.800 0.052 0.000 2.672 255 G HA2 0.762 4.726 3.960 0.006 0.000 0.292 255 G HA3 0.762 4.726 3.960 0.006 0.000 0.292 255 G C -1.585 173.337 174.900 0.037 0.000 1.375 255 G CA -0.734 44.391 45.100 0.041 0.000 0.890 255 G HN 0.942 nan 8.290 nan 0.000 0.476 256 L N 0.506 121.739 121.223 0.017 0.000 2.309 256 L HA 0.601 4.944 4.340 0.006 0.000 0.282 256 L C -0.735 176.192 176.870 0.094 0.000 1.036 256 L CA -0.939 53.913 54.840 0.021 0.000 0.806 256 L CB 1.474 43.498 42.059 -0.058 0.000 1.220 256 L HN 0.580 nan 8.230 nan 0.000 0.429 257 Y N 2.451 122.732 120.300 -0.032 0.000 2.462 257 Y HA 0.652 5.205 4.550 0.006 0.000 0.346 257 Y C -1.281 174.603 175.900 -0.027 0.000 0.976 257 Y CA -0.982 57.105 58.100 -0.022 0.000 1.044 257 Y CB 1.805 40.259 38.460 -0.011 0.000 1.230 257 Y HN 0.644 nan 8.280 nan 0.000 0.455 258 D N 7.378 127.298 120.400 -0.799 0.000 2.333 258 D HA 0.264 4.907 4.640 0.006 0.000 0.225 258 D C -2.583 173.316 176.300 -0.668 0.000 1.345 258 D CA -1.736 51.897 54.000 -0.613 0.000 0.971 258 D CB 2.069 42.698 40.800 -0.284 0.000 1.451 258 D HN 0.267 nan 8.370 nan 0.000 0.561 259 P HA -0.140 nan 4.420 nan 0.000 0.216 259 P C 1.021 178.207 177.300 -0.189 0.000 1.150 259 P CA 1.026 63.903 63.100 -0.371 0.000 0.843 259 P CB 0.422 32.030 31.700 -0.154 0.000 0.787 260 E N -0.777 119.324 120.200 -0.166 0.000 2.268 260 E HA 0.067 4.420 4.350 0.006 0.000 0.195 260 E C 1.157 177.710 176.600 -0.080 0.000 0.995 260 E CA 1.104 57.446 56.400 -0.098 0.000 0.836 260 E CB -0.545 29.104 29.700 -0.086 0.000 0.763 260 E HN 0.245 nan 8.360 nan 0.000 0.491 261 G N 0.778 109.511 108.800 -0.112 0.000 3.226 261 G HA2 -0.139 3.824 3.960 0.006 0.000 0.685 261 G HA3 -0.139 3.824 3.960 0.006 0.000 0.685 261 G C -0.737 174.126 174.900 -0.061 0.000 1.207 261 G CA -0.746 44.320 45.100 -0.057 0.000 0.877 261 G HN 0.061 nan 8.290 nan 0.000 0.585 262 L N 2.493 123.671 121.223 -0.075 0.000 2.360 262 L HA 0.271 4.615 4.340 0.006 0.000 0.276 262 L C 0.486 177.271 176.870 -0.142 0.000 1.121 262 L CA -0.763 54.010 54.840 -0.113 0.000 0.845 262 L CB 0.793 42.777 42.059 -0.126 0.000 1.143 262 L HN 0.743 nan 8.230 nan 0.000 0.452 263 D N 4.564 124.867 120.400 -0.161 0.000 2.398 263 D HA -0.025 4.618 4.640 0.006 0.000 0.250 263 D C 1.112 177.226 176.300 -0.310 0.000 1.287 263 D CA -0.403 53.439 54.000 -0.264 0.000 0.992 263 D CB 0.653 41.409 40.800 -0.072 0.000 1.071 263 D HN 0.249 nan 8.370 nan 0.000 0.514 264 I N 1.038 121.263 120.570 -0.575 0.000 2.657 264 I HA -0.201 3.972 4.170 0.006 0.000 0.261 264 I C 1.408 177.496 176.117 -0.048 0.000 1.212 264 I CA 0.726 61.904 61.300 -0.204 0.000 1.453 264 I CB -0.634 37.305 38.000 -0.102 0.000 1.092 264 I HN 0.314 nan 8.210 nan 0.000 0.452 265 D N -0.253 120.085 120.400 -0.105 0.000 2.137 265 D HA -0.150 4.493 4.640 0.006 0.000 0.202 265 D C 1.877 178.224 176.300 0.079 0.000 0.970 265 D CA 0.678 54.697 54.000 0.031 0.000 0.837 265 D CB -0.016 40.828 40.800 0.074 0.000 0.981 265 D HN 0.259 nan 8.370 nan 0.000 0.475 266 Y N 1.906 122.180 120.300 -0.044 0.000 2.169 266 Y HA -0.277 4.277 4.550 0.006 0.000 0.219 266 Y C 2.418 178.310 175.900 -0.015 0.000 0.994 266 Y CA 1.589 59.671 58.100 -0.030 0.000 0.986 266 Y CB -0.782 37.648 38.460 -0.051 0.000 0.961 266 Y HN -0.159 nan 8.280 nan 0.000 0.518 267 L N 0.015 121.383 121.223 0.240 0.000 2.232 267 L HA -0.368 3.976 4.340 0.006 0.000 0.219 267 L C 2.585 179.557 176.870 0.170 0.000 1.086 267 L CA 1.676 56.579 54.840 0.105 0.000 0.789 267 L CB -0.832 41.205 42.059 -0.036 0.000 0.890 267 L HN 0.506 nan 8.230 nan 0.000 0.441 268 L N -1.107 120.215 121.223 0.165 0.000 2.044 268 L HA -0.164 4.180 4.340 0.006 0.000 0.205 268 L C 2.029 178.948 176.870 0.082 0.000 1.075 268 L CA 1.090 56.039 54.840 0.182 0.000 0.747 268 L CB -0.155 41.974 42.059 0.116 0.000 0.903 268 L HN 0.267 nan 8.230 nan 0.000 0.435 269 D N -0.154 120.256 120.400 0.016 0.000 1.971 269 D HA -0.103 4.540 4.640 0.006 0.000 0.253 269 D C 0.949 177.224 176.300 -0.042 0.000 1.019 269 D CA 0.489 54.473 54.000 -0.027 0.000 0.947 269 D CB -0.239 40.524 40.800 -0.063 0.000 1.256 269 D HN 0.002 nan 8.370 nan 0.000 0.493 287 N N -0.084 118.625 118.700 0.014 0.000 2.333 287 N HA -0.048 4.696 4.740 0.006 0.000 0.178 287 N C 1.789 177.303 175.510 0.006 0.000 1.018 287 N CA 0.860 53.919 53.050 0.014 0.000 0.882 287 N CB -0.074 38.419 38.487 0.010 0.000 0.984 287 N HN 0.615 nan 8.380 nan 0.000 0.434 288 Q N 1.436 121.235 119.800 -0.001 0.000 2.030 288 Q HA -0.186 4.157 4.340 0.006 0.000 0.204 288 Q C 1.229 177.221 176.000 -0.014 0.000 0.986 288 Q CA 1.615 57.414 55.803 -0.006 0.000 0.843 288 Q CB 0.133 28.866 28.738 -0.007 0.000 0.904 288 Q HN 0.338 nan 8.270 nan 0.000 0.420 289 E N 0.640 120.827 120.200 -0.021 0.000 2.047 289 E HA -0.163 4.190 4.350 0.006 0.000 0.191 289 E C 2.010 178.580 176.600 -0.049 0.000 0.987 289 E CA 0.920 57.291 56.400 -0.048 0.000 0.799 289 E CB -0.270 29.396 29.700 -0.058 0.000 0.752 289 E HN 0.275 nan 8.360 nan 0.000 0.449 290 L N 0.988 122.203 121.223 -0.013 0.000 2.051 290 L HA -0.234 4.109 4.340 0.006 0.000 0.214 290 L C 1.918 178.799 176.870 0.018 0.000 1.076 290 L CA 1.819 56.670 54.840 0.018 0.000 0.758 290 L CB -0.496 41.587 42.059 0.040 0.000 0.890 290 L HN 0.259 nan 8.230 nan 0.000 0.433 291 L N -0.709 120.520 121.223 0.010 0.000 2.179 291 L HA -0.123 4.220 4.340 0.006 0.000 0.208 291 L C 2.018 178.889 176.870 0.002 0.000 1.096 291 L CA 0.663 55.511 54.840 0.013 0.000 0.779 291 L CB -0.270 41.796 42.059 0.012 0.000 0.922 291 L HN 0.159 nan 8.230 nan 0.000 0.443 292 E N -0.017 120.172 120.200 -0.017 0.000 2.502 292 E HA 0.099 4.452 4.350 0.006 0.000 0.194 292 E C 0.271 176.842 176.600 -0.049 0.000 1.062 292 E CA -0.118 56.266 56.400 -0.026 0.000 0.867 292 E CB 0.106 29.786 29.700 -0.033 0.000 0.888 292 E HN 0.295 nan 8.360 nan 0.000 0.510 293 L N 1.512 122.701 121.223 -0.057 0.000 2.490 293 L HA -0.012 4.332 4.340 0.006 0.000 0.274 293 L C 0.475 177.339 176.870 -0.010 0.000 1.201 293 L CA -0.275 54.510 54.840 -0.090 0.000 0.869 293 L CB 0.273 42.315 42.059 -0.028 0.000 1.123 293 L HN 0.055 nan 8.230 nan 0.000 0.484 294 D N 3.040 123.436 120.400 -0.005 0.000 2.389 294 D HA 0.194 4.838 4.640 0.006 0.000 0.263 294 D C -0.474 175.885 176.300 0.098 0.000 1.255 294 D CA -0.043 53.987 54.000 0.051 0.000 0.914 294 D CB 0.265 41.103 40.800 0.063 0.000 1.116 294 D HN 0.602 nan 8.370 nan 0.000 0.502 295 C N 2.290 121.634 119.300 0.073 0.000 3.320 295 C HA 0.506 4.969 4.460 0.006 0.000 0.335 295 C C 0.621 175.646 174.990 0.059 0.000 1.430 295 C CA -0.718 58.347 59.018 0.078 0.000 1.271 295 C CB 1.387 29.181 27.740 0.089 0.000 1.609 295 C HN 0.488 nan 8.230 nan 0.000 0.457 296 D N 0.394 120.828 120.400 0.056 0.000 2.259 296 D HA 0.249 4.893 4.640 0.006 0.000 0.216 296 D C 0.209 176.540 176.300 0.051 0.000 0.961 296 D CA 1.322 55.350 54.000 0.048 0.000 0.878 296 D CB 0.330 41.154 40.800 0.040 0.000 1.009 296 D HN 0.642 nan 8.370 nan 0.000 0.490 297 I N 1.609 122.213 120.570 0.056 0.000 2.439 297 I HA 0.188 4.361 4.170 0.006 0.000 0.285 297 I C -1.134 175.023 176.117 0.066 0.000 1.021 297 I CA -0.901 60.435 61.300 0.060 0.000 1.091 297 I CB 2.573 40.609 38.000 0.059 0.000 1.242 297 I HN -0.198 nan 8.210 nan 0.000 0.439 298 L N 8.704 129.964 121.223 0.063 0.000 2.265 298 L HA 0.511 4.855 4.340 0.006 0.000 0.289 298 L C -0.654 176.254 176.870 0.063 0.000 1.033 298 L CA -0.270 54.608 54.840 0.062 0.000 0.814 298 L CB 1.421 43.510 42.059 0.051 0.000 1.203 298 L HN 0.339 nan 8.230 nan 0.000 0.423 299 V N 7.330 127.287 119.914 0.070 0.000 2.257 299 V HA 0.354 4.478 4.120 0.006 0.000 0.269 299 V C -2.153 173.978 176.094 0.062 0.000 1.040 299 V CA -1.428 60.914 62.300 0.069 0.000 0.813 299 V CB 0.730 32.602 31.823 0.082 0.000 1.065 299 V HN 0.699 nan 8.190 nan 0.000 0.457 300 P HA 0.217 nan 4.420 nan 0.000 0.268 300 P C 0.255 177.575 177.300 0.033 0.000 1.282 300 P CA 0.260 63.383 63.100 0.039 0.000 0.880 300 P CB 0.704 32.420 31.700 0.026 0.000 0.971 301 A N 2.864 125.709 122.820 0.041 0.000 2.827 301 A HA 0.635 4.958 4.320 0.006 0.000 0.300 301 A C 0.862 178.460 177.584 0.023 0.000 1.237 301 A CA 0.231 52.286 52.037 0.029 0.000 0.964 301 A CB -0.209 18.815 19.000 0.040 0.000 1.143 301 A HN 0.456 nan 8.150 nan 0.000 0.554 302 A N 0.213 123.044 122.820 0.018 0.000 2.751 302 A HA 0.823 5.146 4.320 0.006 0.000 0.201 302 A C 0.378 177.961 177.584 -0.001 0.000 1.619 302 A CA 0.293 52.338 52.037 0.015 0.000 1.607 302 A CB -0.208 18.807 19.000 0.026 0.000 1.580 302 A HN 0.805 nan 8.150 nan 0.000 0.499 303 I N -1.323 119.247 120.570 -0.001 0.000 3.205 303 I HA 0.582 4.756 4.170 0.006 0.000 0.310 303 I C -0.221 175.889 176.117 -0.012 0.000 1.089 303 I CA -0.833 60.460 61.300 -0.010 0.000 1.023 303 I CB 1.414 39.408 38.000 -0.010 0.000 1.269 303 I HN 0.742 nan 8.210 nan 0.000 0.512 304 E N 0.789 120.979 120.200 -0.017 0.000 2.373 304 E HA 0.248 4.601 4.350 0.006 0.000 0.263 304 E C -0.806 175.789 176.600 -0.009 0.000 1.073 304 E CA -0.468 55.923 56.400 -0.015 0.000 0.894 304 E CB 0.314 30.002 29.700 -0.020 0.000 1.008 304 E HN 0.801 nan 8.360 nan 0.000 0.420 305 N N 1.343 120.040 118.700 -0.006 0.000 2.780 305 N HA -0.171 4.573 4.740 0.006 0.000 0.247 305 N C 0.178 175.686 175.510 -0.002 0.000 1.076 305 N CA 0.189 53.237 53.050 -0.003 0.000 0.688 305 N CB -0.525 37.960 38.487 -0.002 0.000 0.957 305 N HN 0.530 nan 8.380 nan 0.000 0.551 306 Q N 0.024 119.823 119.800 -0.001 0.000 2.204 306 Q HA 0.206 4.550 4.340 0.006 0.000 0.198 306 Q C 0.760 176.760 176.000 -0.000 0.000 0.946 306 Q CA 0.903 56.707 55.803 0.001 0.000 0.859 306 Q CB 0.539 29.280 28.738 0.006 0.000 0.946 306 Q HN 0.604 nan 8.270 nan 0.000 0.474 307 I N 2.666 123.234 120.570 -0.003 0.000 2.310 307 I HA 0.136 4.309 4.170 0.006 0.000 0.287 307 I C -0.033 176.076 176.117 -0.014 0.000 1.073 307 I CA -0.294 61.000 61.300 -0.009 0.000 1.216 307 I CB 0.758 38.751 38.000 -0.011 0.000 1.415 307 I HN -0.035 nan 8.210 nan 0.000 0.480 308 T N 0.066 114.612 114.554 -0.013 0.000 2.942 308 T HA 0.235 4.589 4.350 0.006 0.000 0.289 308 T C 0.949 175.639 174.700 -0.016 0.000 1.044 308 T CA -0.763 61.331 62.100 -0.010 0.000 1.023 308 T CB 2.224 71.093 68.868 0.001 0.000 1.123 308 T HN 0.601 nan 8.240 nan 0.000 0.512 309 E N 0.252 120.448 120.200 -0.007 0.000 2.233 309 E HA -0.304 4.049 4.350 0.006 0.000 0.199 309 E C 1.526 178.155 176.600 0.049 0.000 1.004 309 E CA 1.708 58.113 56.400 0.008 0.000 0.819 309 E CB -0.035 29.683 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 -0.135 4.219 4.350 0.006 0.000 0.196 310 E C 1.016 177.648 176.600 0.054 0.000 1.008 310 E CA 1.223 57.651 56.400 0.047 0.000 0.852 310 E CB 0.164 29.880 29.700 0.027 0.000 0.783 310 E HN 0.373 nan 8.360 nan 0.000 0.505 311 N N -1.440 117.282 118.700 0.037 0.000 2.081 311 N HA 0.097 4.841 4.740 0.006 0.000 0.230 311 N C 0.975 176.489 175.510 0.008 0.000 1.351 311 N CA 0.535 53.605 53.050 0.033 0.000 0.840 311 N CB -0.076 38.421 38.487 0.017 0.000 1.189 311 N HN 0.053 nan 8.380 nan 0.000 0.503 312 A N 0.955 123.746 122.820 -0.049 0.000 1.933 312 A HA -0.132 4.192 4.320 0.006 0.000 0.218 312 A C 1.457 178.939 177.584 -0.171 0.000 1.175 312 A CA 1.435 53.386 52.037 -0.144 0.000 0.628 312 A CB -1.088 17.766 19.000 -0.243 0.000 0.814 312 A HN 0.493 nan 8.150 nan 0.000 0.444 313 H N -0.358 118.716 119.070 0.006 0.000 2.546 313 H HA 0.024 4.583 4.556 0.006 0.000 0.277 313 H C 1.442 176.773 175.328 0.004 0.000 1.004 313 H CA 1.010 57.061 56.048 0.005 0.000 1.231 313 H CB 0.032 29.796 29.762 0.004 0.000 1.382 313 H HN 0.452 nan 8.280 nan 0.000 0.580 314 N N 0.277 119.031 118.700 0.090 0.000 2.416 314 N HA -0.020 4.724 4.740 0.006 0.000 0.177 314 N C 0.055 175.582 175.510 0.028 0.000 1.036 314 N CA 0.255 53.337 53.050 0.053 0.000 0.901 314 N CB 0.261 38.770 38.487 0.036 0.000 0.976 314 N HN 0.228 nan 8.380 nan 0.000 0.444 315 I N 2.047 122.627 120.570 0.018 0.000 2.664 315 I HA -0.042 4.131 4.170 0.006 0.000 0.284 315 I C 1.326 177.455 176.117 0.020 0.000 1.154 315 I CA 0.329 61.636 61.300 0.012 0.000 1.402 315 I CB 0.374 38.376 38.000 0.003 0.000 1.395 315 I HN 0.056 nan 8.210 nan 0.000 0.545 316 R N 4.351 124.862 120.500 0.020 0.000 2.200 316 R HA 0.137 4.481 4.340 0.006 0.000 0.208 316 R C 0.832 177.150 176.300 0.031 0.000 1.033 316 R CA 0.205 56.320 56.100 0.024 0.000 1.000 316 R CB -0.092 30.219 30.300 0.019 0.000 0.906 316 R HN 0.709 nan 8.270 nan 0.000 0.462 317 A N 1.910 124.750 122.820 0.033 0.000 2.520 317 A HA 0.028 4.352 4.320 0.006 0.000 0.235 317 A C 1.017 178.625 177.584 0.040 0.000 1.065 317 A CA 0.146 52.207 52.037 0.041 0.000 0.764 317 A CB 0.501 19.527 19.000 0.044 0.000 1.002 317 A HN 0.015 nan 8.150 nan 0.000 0.502 318 K N 0.643 121.070 120.400 0.045 0.000 2.262 318 K HA 0.241 4.564 4.320 0.006 0.000 0.200 318 K C -0.042 176.593 176.600 0.058 0.000 1.049 318 K CA 0.961 57.277 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 0.721 nan 8.250 nan 0.000 0.474 319 I N 1.115 121.722 120.570 0.061 0.000 2.533 319 I HA 0.176 4.349 4.170 0.006 0.000 0.290 319 I C -0.984 175.174 176.117 0.068 0.000 1.056 319 I CA -0.936 60.409 61.300 0.075 0.000 1.057 319 I CB 2.639 40.689 38.000 0.082 0.000 1.240 319 I HN -0.390 nan 8.210 nan 0.000 0.423 320 V N 6.990 126.945 119.914 0.069 0.000 2.350 320 V HA 0.343 4.466 4.120 0.006 0.000 0.285 320 V C -0.242 175.895 176.094 0.071 0.000 1.014 320 V CA -0.638 61.698 62.300 0.059 0.000 0.831 320 V CB 1.861 33.708 31.823 0.040 0.000 1.000 320 V HN 0.389 nan 8.190 nan 0.000 0.433 321 V N 5.011 124.971 119.914 0.076 0.000 2.328 321 V HA 0.325 4.448 4.120 0.006 0.000 0.278 321 V C 0.314 176.446 176.094 0.062 0.000 1.021 321 V CA -0.738 61.613 62.300 0.085 0.000 0.838 321 V CB 1.314 33.197 31.823 0.099 0.000 0.999 321 V HN 0.893 nan 8.190 nan 0.000 0.447 322 E N 3.422 123.651 120.200 0.048 0.000 2.324 322 E HA 0.371 4.724 4.350 0.006 0.000 0.271 322 E C 0.477 177.092 176.600 0.025 0.000 1.028 322 E CA 0.091 56.508 56.400 0.029 0.000 0.890 322 E CB 1.173 30.881 29.700 0.013 0.000 1.004 322 E HN 0.772 nan 8.360 nan 0.000 0.431 323 A N 2.482 125.313 122.820 0.017 0.000 2.594 323 A HA 0.555 4.878 4.320 0.006 0.000 0.287 323 A C 0.117 177.691 177.584 -0.016 0.000 1.227 323 A CA 0.229 52.268 52.037 0.004 0.000 0.952 323 A CB 0.460 19.468 19.000 0.014 0.000 1.161 323 A HN 0.569 nan 8.150 nan 0.000 0.524 324 A N 0.340 123.149 122.820 -0.019 0.000 2.529 324 A HA 0.618 4.942 4.320 0.006 0.000 0.296 324 A C -1.269 176.287 177.584 -0.046 0.000 1.205 324 A CA -0.657 51.359 52.037 -0.035 0.000 0.671 324 A CB 0.444 19.429 19.000 -0.025 0.000 1.301 324 A HN 0.412 nan 8.150 nan 0.000 0.450 325 N N 0.432 119.094 118.700 -0.063 0.000 2.444 325 N HA 0.418 5.162 4.740 0.006 0.000 0.271 325 N C 0.648 176.122 175.510 -0.060 0.000 1.069 325 N CA 0.389 53.389 53.050 -0.083 0.000 0.965 325 N CB 0.872 39.290 38.487 -0.116 0.000 1.092 325 N HN 2.055 nan 8.380 nan 0.000 0.476 326 G N 2.778 111.547 108.800 -0.051 0.000 2.421 326 G HA2 -0.200 3.763 3.960 0.006 0.000 0.300 326 G HA3 -0.200 3.763 3.960 0.006 0.000 0.300 326 G C -1.637 173.254 174.900 -0.016 0.000 0.974 326 G CA -0.008 45.077 45.100 -0.025 0.000 1.062 326 G HN 0.623 nan 8.290 nan 0.000 0.514 327 P HA 0.045 nan 4.420 nan 0.000 0.223 327 P C 1.127 178.426 177.300 -0.002 0.000 1.151 327 P CA 1.936 65.032 63.100 -0.006 0.000 0.787 327 P CB 0.454 32.153 31.700 -0.001 0.000 0.788 328 T N -2.166 112.387 114.554 -0.001 0.000 2.809 328 T HA 0.437 4.791 4.350 0.006 0.000 0.284 328 T C 0.228 174.930 174.700 0.003 0.000 0.992 328 T CA -0.571 61.529 62.100 -0.002 0.000 0.957 328 T CB 0.697 69.562 68.868 -0.005 0.000 0.942 328 T HN -0.034 nan 8.240 nan 0.000 0.439 329 T N 2.723 117.279 114.554 0.002 0.000 2.616 329 T HA 0.155 4.509 4.350 0.006 0.000 0.327 329 T C 1.555 176.262 174.700 0.012 0.000 1.049 329 T CA -0.315 61.791 62.100 0.009 0.000 1.022 329 T CB 0.087 68.959 68.868 0.006 0.000 1.009 329 T HN 0.441 nan 8.240 nan 0.000 0.535 330 L N 0.661 121.896 121.223 0.021 0.000 2.027 330 L HA 0.053 4.396 4.340 0.006 0.000 0.206 330 L C 2.872 179.748 176.870 0.011 0.000 1.074 330 L CA 1.727 56.582 54.840 0.026 0.000 0.745 330 L CB -1.218 40.863 42.059 0.036 0.000 0.898 330 L HN 0.755 nan 8.230 nan 0.000 0.433 331 E N 0.314 120.518 120.200 0.006 0.000 2.023 331 E HA -0.180 4.173 4.350 0.006 0.000 0.196 331 E C 2.361 178.944 176.600 -0.029 0.000 1.003 331 E CA 1.328 57.725 56.400 -0.005 0.000 0.809 331 E CB -0.901 28.800 29.700 0.001 0.000 0.755 331 E HN 0.459 nan 8.360 nan 0.000 0.449 332 G N 0.503 109.283 108.800 -0.034 0.000 2.505 332 G HA2 -0.352 3.611 3.960 0.006 0.000 0.220 332 G HA3 -0.352 3.611 3.960 0.006 0.000 0.220 332 G C 1.650 176.519 174.900 -0.052 0.000 1.145 332 G CA 1.702 46.768 45.100 -0.057 0.000 0.761 332 G HN 0.252 nan 8.290 nan 0.000 0.571 333 T N 0.560 115.097 114.554 -0.028 0.000 2.746 333 T HA -0.111 4.242 4.350 0.006 0.000 0.267 333 T C 2.238 176.921 174.700 -0.029 0.000 1.039 333 T CA 1.733 63.819 62.100 -0.024 0.000 1.142 333 T CB -0.138 68.724 68.868 -0.010 0.000 0.866 333 T HN 0.525 nan 8.240 nan 0.000 0.444 334 K N 1.241 121.626 120.400 -0.025 0.000 1.985 334 K HA -0.064 4.259 4.320 0.006 0.000 0.210 334 K C 2.130 178.706 176.600 -0.039 0.000 1.047 334 K CA 1.252 57.525 56.287 -0.023 0.000 0.932 334 K CB -0.531 31.963 32.500 -0.009 0.000 0.716 334 K HN 0.111 nan 8.250 nan 0.000 0.439 335 I N 1.683 122.208 120.570 -0.074 0.000 2.113 335 I HA -0.315 3.859 4.170 0.006 0.000 0.242 335 I C 2.386 178.437 176.117 -0.110 0.000 1.064 335 I CA 1.625 62.839 61.300 -0.143 0.000 1.320 335 I CB -1.308 36.489 38.000 -0.339 0.000 1.028 335 I HN 0.283 nan 8.210 nan 0.000 0.406 336 L N 0.088 121.256 121.223 -0.092 0.000 2.129 336 L HA -0.245 4.099 4.340 0.006 0.000 0.212 336 L C 2.767 179.621 176.870 -0.027 0.000 1.087 336 L CA 1.550 56.359 54.840 -0.052 0.000 0.757 336 L CB -0.659 41.379 42.059 -0.036 0.000 0.896 336 L HN 0.293 nan 8.230 nan 0.000 0.434 337 S N -0.326 115.357 115.700 -0.028 0.000 2.357 337 S HA -0.174 4.300 4.470 0.006 0.000 0.221 337 S C 1.600 176.194 174.600 -0.011 0.000 1.031 337 S CA 1.405 59.593 58.200 -0.020 0.000 0.982 337 S CB -0.126 63.059 63.200 -0.025 0.000 0.853 337 S HN 0.396 nan 8.310 nan 0.000 0.458 338 D N 1.434 121.830 120.400 -0.006 0.000 2.104 338 D HA -0.045 4.598 4.640 0.006 0.000 0.194 338 D C 1.040 177.351 176.300 0.019 0.000 0.994 338 D CA 0.935 54.941 54.000 0.011 0.000 0.830 338 D CB -0.310 40.507 40.800 0.028 0.000 0.959 338 D HN 0.511 nan 8.370 nan 0.000 0.452 339 R N 0.887 121.398 120.500 0.018 0.000 2.774 339 R HA 0.097 4.441 4.340 0.006 0.000 0.269 339 R C 0.053 176.363 176.300 0.018 0.000 1.068 339 R CA -0.151 55.964 56.100 0.025 0.000 1.180 339 R CB 0.141 30.454 30.300 0.023 0.000 1.077 339 R HN -0.082 nan 8.270 nan 0.000 0.513 340 D N 0.842 121.257 120.400 0.025 0.000 2.519 340 D HA 0.140 4.783 4.640 0.006 0.000 0.238 340 D C -0.242 176.080 176.300 0.037 0.000 1.192 340 D CA 0.004 54.021 54.000 0.029 0.000 0.835 340 D CB -0.256 40.565 40.800 0.034 0.000 0.975 340 D HN 0.307 nan 8.370 nan 0.000 0.490 341 I N 1.520 122.107 120.570 0.029 0.000 2.379 341 I HA 0.061 4.235 4.170 0.006 0.000 0.290 341 I C 0.074 176.216 176.117 0.043 0.000 1.063 341 I CA -0.890 60.431 61.300 0.035 0.000 1.351 341 I CB 0.905 38.917 38.000 0.020 0.000 1.410 341 I HN -0.011 nan 8.210 nan 0.000 0.505 342 L N 8.801 130.068 121.223 0.073 0.000 2.385 342 L HA 0.248 4.592 4.340 0.006 0.000 0.281 342 L C -0.647 176.274 176.870 0.085 0.000 1.106 342 L CA 0.024 54.923 54.840 0.099 0.000 0.856 342 L CB 0.668 42.832 42.059 0.174 0.000 1.186 342 L HN 0.482 nan 8.230 nan 0.000 0.453 343 L N 7.089 128.342 121.223 0.051 0.000 2.277 343 L HA 0.464 4.807 4.340 0.006 0.000 0.284 343 L C -0.809 176.078 176.870 0.029 0.000 1.028 343 L CA -0.216 54.644 54.840 0.034 0.000 0.835 343 L CB 1.256 43.317 42.059 0.003 0.000 1.215 343 L HN 0.389 nan 8.230 nan 0.000 0.425 344 V N 7.618 127.573 119.914 0.068 0.000 2.408 344 V HA 0.351 4.475 4.120 0.006 0.000 0.267 344 V C -1.951 174.161 176.094 0.030 0.000 1.047 344 V CA -1.441 60.903 62.300 0.072 0.000 0.937 344 V CB 0.599 32.540 31.823 0.197 0.000 0.999 344 V HN 0.692 nan 8.190 nan 0.000 0.472 345 P HA 0.115 nan 4.420 nan 0.000 0.271 345 P C 0.557 177.854 177.300 -0.004 0.000 1.216 345 P CA -0.128 62.947 63.100 -0.041 0.000 0.771 345 P CB 0.775 32.405 31.700 -0.117 0.000 0.864 346 D N 2.760 123.158 120.400 -0.004 0.000 2.158 346 D HA -0.176 4.467 4.640 0.006 0.000 0.197 346 D C 1.633 177.937 176.300 0.007 0.000 0.995 346 D CA 1.266 55.264 54.000 -0.004 0.000 0.846 346 D CB -0.398 40.384 40.800 -0.030 0.000 0.941 346 D HN 0.065 nan 8.370 nan 0.000 0.456 347 V N -0.271 119.663 119.914 0.033 0.000 2.568 347 V HA -0.148 3.976 4.120 0.006 0.000 0.253 347 V C 2.121 178.263 176.094 0.080 0.000 1.072 347 V CA 1.698 64.053 62.300 0.092 0.000 1.084 347 V CB -0.232 31.751 31.823 0.266 0.000 0.676 347 V HN 0.367 nan 8.190 nan 0.000 0.469 348 L N 0.077 121.331 121.223 0.053 0.000 2.221 348 L HA 0.390 4.733 4.340 0.006 0.000 0.202 348 L C 2.375 179.289 176.870 0.074 0.000 1.074 348 L CA 2.109 56.984 54.840 0.059 0.000 0.795 348 L CB -0.867 41.213 42.059 0.035 0.000 0.960 348 L HN 0.163 nan 8.230 nan 0.000 0.458 349 A N -0.553 122.308 122.820 0.069 0.000 2.019 349 A HA -0.143 4.180 4.320 0.006 0.000 0.219 349 A C 2.233 179.841 177.584 0.039 0.000 1.164 349 A CA 1.703 53.785 52.037 0.075 0.000 0.644 349 A CB -0.876 18.165 19.000 0.068 0.000 0.805 349 A HN 0.637 nan 8.150 nan 0.000 0.449 350 S N -1.282 114.428 115.700 0.017 0.000 2.540 350 S HA 0.474 4.947 4.470 0.006 0.000 0.218 350 S C 1.401 175.994 174.600 -0.011 0.000 0.977 350 S CA 0.541 58.734 58.200 -0.012 0.000 0.918 350 S CB 0.041 63.221 63.200 -0.034 0.000 0.806 350 S HN 0.745 nan 8.310 nan 0.000 0.496 351 A N 1.318 124.145 122.820 0.012 0.000 2.264 351 A HA 0.412 4.736 4.320 0.006 0.000 0.207 351 A C 1.976 179.555 177.584 -0.007 0.000 1.196 351 A CA 0.685 52.727 52.037 0.010 0.000 0.778 351 A CB -1.258 17.759 19.000 0.029 0.000 0.779 351 A HN 0.616 nan 8.150 nan 0.000 0.483 352 G N 0.234 109.028 108.800 -0.009 0.000 2.421 352 G HA2 -0.032 3.932 3.960 0.006 0.000 0.216 352 G HA3 -0.032 3.932 3.960 0.006 0.000 0.216 352 G C 1.503 176.381 174.900 -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 0.586 109.360 108.800 -0.044 0.000 2.459 353 G HA2 -0.192 3.771 3.960 0.006 0.000 0.217 353 G HA3 -0.192 3.771 3.960 0.006 0.000 0.217 353 G C 1.824 176.701 174.900 -0.039 0.000 1.183 353 G CA 1.521 46.594 45.100 -0.046 0.000 0.776 353 G HN 0.335 nan 8.290 nan 0.000 0.552 354 V N 1.024 120.919 119.914 -0.032 0.000 2.287 354 V HA -0.220 3.904 4.120 0.006 0.000 0.248 354 V C 3.130 179.211 176.094 -0.021 0.000 1.053 354 V CA 2.418 64.711 62.300 -0.012 0.000 1.027 354 V CB -1.231 30.592 31.823 0.001 0.000 0.646 354 V HN 0.398 nan 8.190 nan 0.000 0.447 355 T N 0.118 114.617 114.554 -0.093 0.000 2.720 355 T HA -0.163 4.190 4.350 0.006 0.000 0.268 355 T C 1.909 176.296 174.700 -0.522 0.000 1.037 355 T CA 1.750 63.698 62.100 -0.253 0.000 1.144 355 T CB -0.262 68.458 68.868 -0.247 0.000 0.864 355 T HN 0.318 nan 8.240 nan 0.000 0.444 356 V N 1.984 121.724 119.914 -0.289 0.000 2.548 356 V HA -0.124 3.999 4.120 0.006 0.000 0.249 356 V C 2.790 178.889 176.094 0.008 0.000 1.055 356 V CA 1.698 63.925 62.300 -0.121 0.000 1.065 356 V CB -0.785 31.084 31.823 0.076 0.000 0.681 356 V HN 0.660 nan 8.190 nan 0.000 0.462 357 S N 0.149 115.857 115.700 0.014 0.000 2.382 357 S HA -0.293 4.181 4.470 0.006 0.000 0.228 357 S C 2.064 176.771 174.600 0.179 0.000 1.027 357 S CA 1.785 60.026 58.200 0.069 0.000 0.991 357 S CB -0.724 62.496 63.200 0.033 0.000 0.823 357 S HN 0.670 nan 8.310 nan 0.000 0.469 358 Y N 1.640 121.978 120.300 0.063 0.000 2.200 358 Y HA 0.032 4.586 4.550 0.006 0.000 0.290 358 Y C 1.776 177.853 175.900 0.295 0.000 1.137 358 Y CA 1.153 59.368 58.100 0.193 0.000 1.163 358 Y CB -0.831 37.616 38.460 -0.022 0.000 0.988 358 Y HN 0.335 nan 8.280 nan 0.000 0.518 359 F N 0.712 120.603 119.950 -0.098 0.000 2.126 359 F HA -0.245 4.285 4.527 0.005 0.000 0.299 359 F C 2.619 178.157 175.800 -0.436 0.000 1.096 359 F CA 1.276 59.084 58.000 -0.321 0.000 1.255 359 F CB -0.358 38.655 39.000 0.022 0.000 0.997 359 F HN 0.175 nan 8.300 nan 0.000 0.479 360 E N 0.002 120.213 120.200 0.019 0.000 2.085 360 E HA -0.298 4.056 4.350 0.006 0.000 0.194 360 E C 2.030 178.612 176.600 -0.029 0.000 0.994 360 E CA 1.701 58.085 56.400 -0.026 0.000 0.801 360 E CB -0.394 29.339 29.700 0.055 0.000 0.743 360 E HN 0.525 nan 8.360 nan 0.000 0.453 361 W N 0.467 121.701 121.300 -0.110 0.000 2.381 361 W HA -0.172 4.492 4.660 0.006 0.000 0.301 361 W C 1.914 178.341 176.519 -0.153 0.000 1.205 361 W CA 1.426 58.739 57.345 -0.053 0.000 1.285 361 W CB -0.377 29.163 29.460 0.133 0.000 1.133 361 W HN -0.090 nan 8.180 nan 0.000 0.521 362 V N 1.142 120.900 119.914 -0.260 0.000 2.295 362 V HA -0.372 3.752 4.120 0.006 0.000 0.246 362 V C 2.330 178.066 176.094 -0.596 0.000 1.049 362 V CA 2.505 64.506 62.300 -0.499 0.000 1.024 362 V CB -1.168 30.395 31.823 -0.433 0.000 0.648 362 V HN 0.265 nan 8.190 nan 0.000 0.447 363 Q N -0.068 119.266 119.800 -0.777 0.000 2.096 363 Q HA -0.223 4.120 4.340 0.006 0.000 0.204 363 Q C 2.213 177.733 176.000 -0.801 0.000 0.982 363 Q CA 1.721 56.955 55.803 -0.948 0.000 0.850 363 Q CB -0.315 27.739 28.738 -1.140 0.000 0.901 363 Q HN 0.632 nan 8.270 nan 0.000 0.422 364 N N 0.673 119.068 118.700 -0.509 0.000 2.104 364 N HA -0.133 4.610 4.740 0.006 0.000 0.190 364 N C 1.366 176.688 175.510 -0.313 0.000 1.024 364 N CA 1.076 53.957 53.050 -0.282 0.000 0.853 364 N CB -0.412 37.991 38.487 -0.140 0.000 1.008 364 N HN 0.269 nan 8.380 nan 0.000 0.424 365 N N 1.291 119.709 118.700 -0.471 0.000 2.120 365 N HA -0.112 4.631 4.740 0.006 0.000 0.188 365 N C 1.672 177.026 175.510 -0.260 0.000 1.024 365 N CA 0.918 53.719 53.050 -0.415 0.000 0.852 365 N CB -0.288 37.836 38.487 -0.605 0.000 1.003 365 N HN 0.488 nan 8.380 nan 0.000 0.424 366 Q N -0.673 118.967 119.800 -0.268 0.000 2.187 366 Q HA 0.106 4.449 4.340 0.006 0.000 0.199 366 Q C 0.842 176.781 176.000 -0.101 0.000 0.957 366 Q CA 0.759 56.472 55.803 -0.151 0.000 0.857 366 Q CB 0.126 28.807 28.738 -0.094 0.000 0.929 366 Q HN 0.462 nan 8.270 nan 0.000 0.453 367 G N 0.942 109.630 108.800 -0.186 0.000 2.160 367 G HA2 -0.305 3.658 3.960 0.006 0.000 0.251 367 G HA3 -0.305 3.658 3.960 0.006 0.000 0.251 367 G C -0.412 174.480 174.900 -0.014 0.000 1.008 367 G CA 0.346 45.406 45.100 -0.067 0.000 0.724 367 G HN 0.327 nan 8.290 nan 0.000 0.514 368 F N 0.320 120.019 119.950 -0.418 0.000 2.540 368 F HA 0.739 5.270 4.527 0.006 0.000 0.317 368 F C -0.576 174.912 175.800 -0.519 0.000 1.104 368 F CA -1.746 56.113 58.000 -0.235 0.000 0.913 368 F CB 1.260 40.222 39.000 -0.062 0.000 1.170 368 F HN 0.035 nan 8.300 nan 0.000 0.450 369 Y N 3.940 123.829 120.300 -0.686 0.000 2.377 369 Y HA 0.378 4.932 4.550 0.007 0.000 0.339 369 Y C -0.913 174.857 175.900 -0.216 0.000 1.011 369 Y CA -0.826 57.024 58.100 -0.418 0.000 1.093 369 Y CB 1.111 39.384 38.460 -0.313 0.000 1.201 369 Y HN 0.449 nan 8.280 nan 0.000 0.455 370 W N 2.251 123.539 121.300 -0.019 0.000 2.316 370 W HA 0.362 5.026 4.660 0.006 0.000 0.321 370 W C 0.403 177.013 176.519 0.151 0.000 1.203 370 W CA -1.628 55.745 57.345 0.046 0.000 1.214 370 W CB 0.983 30.460 29.460 0.027 0.000 1.169 370 W HN 0.550 nan 8.180 nan 0.000 0.561 371 S N 0.515 116.398 115.700 0.306 0.000 2.580 371 S HA -0.043 4.431 4.470 0.006 0.000 0.266 371 S C 1.067 175.766 174.600 0.165 0.000 1.354 371 S CA -0.013 58.294 58.200 0.178 0.000 1.008 371 S CB 1.070 64.314 63.200 0.074 0.000 0.898 371 S HN 0.553 nan 8.310 nan 0.000 0.555 372 E N 0.718 120.912 120.200 -0.010 0.000 2.110 372 E HA -0.161 4.193 4.350 0.006 0.000 0.193 372 E C 1.676 178.317 176.600 0.069 0.000 0.988 372 E CA 1.614 58.024 56.400 0.016 0.000 0.804 372 E CB -0.128 29.506 29.700 -0.111 0.000 0.745 372 E HN 0.811 nan 8.360 nan 0.000 0.458 373 E N 0.283 120.502 120.200 0.031 0.000 2.072 373 E HA -0.180 4.173 4.350 0.006 0.000 0.191 373 E C 1.852 178.454 176.600 0.004 0.000 0.985 373 E CA 1.213 57.626 56.400 0.022 0.000 0.801 373 E CB -0.097 29.602 29.700 -0.002 0.000 0.750 373 E HN 0.296 nan 8.360 nan 0.000 0.452 374 E N 0.273 120.462 120.200 -0.019 0.000 2.077 374 E HA -0.175 4.178 4.350 0.006 0.000 0.193 374 E C 1.906 178.417 176.600 -0.150 0.000 0.989 374 E CA 1.182 57.495 56.400 -0.144 0.000 0.800 374 E CB 0.125 29.692 29.700 -0.223 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 0.073 0.000 2.287 375 V HA -0.295 3.828 4.120 0.006 0.000 0.248 375 V C 2.409 178.608 176.094 0.175 0.000 1.053 375 V CA 2.335 64.749 62.300 0.191 0.000 1.027 375 V CB -0.683 31.358 31.823 0.363 0.000 0.646 375 V HN 0.403 nan 8.190 nan 0.000 0.447 376 E N 0.705 120.993 120.200 0.148 0.000 2.049 376 E HA -0.328 4.025 4.350 0.006 0.000 0.198 376 E C 2.200 178.870 176.600 0.118 0.000 1.007 376 E CA 2.048 58.539 56.400 0.153 0.000 0.809 376 E CB -0.166 29.607 29.700 0.122 0.000 0.749 376 E HN 0.875 nan 8.360 nan 0.000 0.450 377 E N 0.371 120.592 120.200 0.035 0.000 2.077 377 E HA -0.214 4.140 4.350 0.006 0.000 0.193 377 E C 2.033 178.641 176.600 0.015 0.000 0.989 377 E CA 1.150 57.553 56.400 0.005 0.000 0.800 377 E CB -0.119 29.550 29.700 -0.052 0.000 0.746 377 E HN 0.045 nan 8.360 nan 0.000 0.452 378 K N 0.459 120.821 120.400 -0.063 0.000 2.097 378 K HA -0.103 4.220 4.320 0.006 0.000 0.206 378 K C 2.248 179.058 176.600 0.350 0.000 1.049 378 K CA 1.002 57.266 56.287 -0.037 0.000 0.933 378 K CB -0.502 31.674 32.500 -0.539 0.000 0.717 378 K HN 0.230 nan 8.250 nan 0.000 0.442 379 L N 2.212 123.728 121.223 0.489 0.000 2.079 379 L HA -0.176 4.167 4.340 0.006 0.000 0.210 379 L C 1.958 178.993 176.870 0.276 0.000 1.081 379 L CA 1.816 56.962 54.840 0.509 0.000 0.752 379 L CB -0.345 41.967 42.059 0.421 0.000 0.896 379 L HN 0.169 nan 8.230 nan 0.000 0.433 380 E N -0.366 119.953 120.200 0.197 0.000 2.028 380 E HA -0.223 4.130 4.350 0.006 0.000 0.191 380 E C 2.141 178.811 176.600 0.117 0.000 0.988 380 E CA 1.369 57.847 56.400 0.131 0.000 0.799 380 E CB -0.162 29.592 29.700 0.091 0.000 0.755 380 E HN 0.527 nan 8.360 nan 0.000 0.447 381 K N 0.391 120.857 120.400 0.111 0.000 2.074 381 K HA -0.144 4.179 4.320 0.006 0.000 0.209 381 K C 2.209 178.883 176.600 0.124 0.000 1.048 381 K CA 1.510 57.853 56.287 0.095 0.000 0.926 381 K CB -0.126 32.417 32.500 0.072 0.000 0.713 381 K HN 0.155 nan 8.250 nan 0.000 0.444 382 M N -0.196 119.512 119.600 0.179 0.000 2.156 382 M HA -0.096 4.388 4.480 0.006 0.000 0.264 382 M C 2.248 178.630 176.300 0.137 0.000 1.067 382 M CA 1.165 56.568 55.300 0.172 0.000 1.131 382 M CB -0.230 32.511 32.600 0.235 0.000 1.368 382 M HN 0.144 nan 8.290 nan 0.000 0.416 383 M N 0.020 119.705 119.600 0.141 0.000 2.086 383 M HA -0.125 4.359 4.480 0.006 0.000 0.261 383 M C 2.321 178.711 176.300 0.151 0.000 1.067 383 M CA 1.422 56.803 55.300 0.135 0.000 1.116 383 M CB -1.206 31.467 32.600 0.122 0.000 1.348 383 M HN 0.133 nan 8.290 nan 0.000 0.407 384 V N 0.631 120.613 119.914 0.114 0.000 2.255 384 V HA -0.294 3.830 4.120 0.006 0.000 0.247 384 V C 2.493 178.673 176.094 0.143 0.000 1.051 384 V CA 2.159 64.518 62.300 0.098 0.000 1.018 384 V CB -0.934 30.919 31.823 0.048 0.000 0.641 384 V HN 0.375 nan 8.190 nan 0.000 0.445 385 K N 0.683 121.153 120.400 0.117 0.000 2.074 385 K HA -0.180 4.143 4.320 0.006 0.000 0.209 385 K C 2.259 178.932 176.600 0.122 0.000 1.048 385 K CA 2.227 58.579 56.287 0.108 0.000 0.926 385 K CB -0.638 31.916 32.500 0.089 0.000 0.713 385 K HN 0.440 nan 8.250 nan 0.000 0.444 386 S N -0.246 115.532 115.700 0.129 0.000 2.355 386 S HA -0.058 4.415 4.470 0.006 0.000 0.222 386 S C 1.605 176.290 174.600 0.143 0.000 1.031 386 S CA 1.073 59.342 58.200 0.114 0.000 0.993 386 S CB -0.552 62.708 63.200 0.100 0.000 0.859 386 S HN 0.433 nan 8.310 nan 0.000 0.453 387 F N 3.254 123.236 119.950 0.053 0.000 2.091 387 F HA -0.213 4.317 4.527 0.006 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 0.061 0.000 1.228 387 F CB -0.318 38.705 39.000 0.038 0.000 0.984 387 F HN 0.179 nan 8.300 nan 0.000 0.477 388 N N 0.420 119.322 118.700 0.337 0.000 2.188 388 N HA -0.180 4.564 4.740 0.006 0.000 0.184 388 N C 1.510 177.113 175.510 0.154 0.000 1.018 388 N CA 1.141 54.348 53.050 0.262 0.000 0.858 388 N CB -0.537 38.073 38.487 0.205 0.000 0.989 388 N HN 0.384 nan 8.380 nan 0.000 0.426 389 N N 1.567 120.328 118.700 0.102 0.000 2.069 389 N HA -0.067 4.677 4.740 0.006 0.000 0.191 389 N C 1.962 177.486 175.510 0.023 0.000 1.031 389 N CA 0.737 53.823 53.050 0.060 0.000 0.852 389 N CB -0.273 38.244 38.487 0.049 0.000 1.018 389 N HN 0.307 nan 8.380 nan 0.000 0.423 390 I N -0.225 120.337 120.570 -0.014 0.000 2.252 390 I HA -0.277 3.896 4.170 0.006 0.000 0.245 390 I C 2.247 178.295 176.117 -0.115 0.000 1.102 390 I CA 0.893 62.145 61.300 -0.080 0.000 1.385 390 I CB -0.383 37.540 38.000 -0.129 0.000 1.064 390 I HN 0.081 nan 8.210 nan 0.000 0.414 391 Y N 1.978 122.115 120.300 -0.271 0.000 2.128 391 Y HA -0.313 4.240 4.550 0.006 0.000 0.284 391 Y C 2.511 178.355 175.900 -0.093 0.000 1.154 391 Y CA 1.953 59.911 58.100 -0.236 0.000 1.149 391 Y CB -0.060 38.270 38.460 -0.218 0.000 0.976 391 Y HN 0.060 nan 8.280 nan 0.000 0.505 392 E N 0.076 120.324 120.200 0.080 0.000 2.106 392 E HA -0.214 4.139 4.350 0.006 0.000 0.192 392 E C 2.348 178.909 176.600 -0.065 0.000 0.984 392 E CA 1.448 57.864 56.400 0.027 0.000 0.806 392 E CB -0.400 29.361 29.700 0.102 0.000 0.750 392 E HN 0.644 nan 8.360 nan 0.000 0.458 393 M N -0.675 118.888 119.600 -0.061 0.000 2.175 393 M HA -0.120 4.364 4.480 0.006 0.000 0.264 393 M C 1.993 178.227 176.300 -0.110 0.000 1.063 393 M CA 1.812 57.072 55.300 -0.067 0.000 1.119 393 M CB -0.025 32.547 32.600 -0.046 0.000 1.377 393 M HN 0.152 nan 8.290 nan 0.000 0.415 394 A N 0.626 123.346 122.820 -0.168 0.000 1.933 394 A HA -0.191 4.132 4.320 0.006 0.000 0.218 394 A C 1.859 179.309 177.584 -0.224 0.000 1.175 394 A CA 2.027 53.944 52.037 -0.199 0.000 0.628 394 A CB -0.979 17.869 19.000 -0.253 0.000 0.814 394 A HN 0.634 nan 8.150 nan 0.000 0.444 395 N N 0.516 119.034 118.700 -0.302 0.000 2.135 395 N HA -0.123 4.620 4.740 0.006 0.000 0.186 395 N C 1.376 176.806 175.510 -0.134 0.000 1.027 395 N CA 1.590 54.484 53.050 -0.261 0.000 0.849 395 N CB -0.439 37.857 38.487 -0.319 0.000 1.002 395 N HN 0.437 nan 8.380 nan 0.000 0.425 396 N N 0.482 119.121 118.700 -0.102 0.000 2.166 396 N HA -0.066 4.678 4.740 0.006 0.000 0.186 396 N C 1.064 176.539 175.510 -0.059 0.000 1.019 396 N CA 0.882 53.895 53.050 -0.061 0.000 0.856 396 N CB -0.138 38.323 38.487 -0.043 0.000 0.993 396 N HN 0.308 nan 8.380 nan 0.000 0.426 397 R N 0.306 120.764 120.500 -0.070 0.000 2.359 397 R HA 0.286 4.629 4.340 0.006 0.000 0.231 397 R C -0.219 176.045 176.300 -0.061 0.000 0.913 397 R CA -0.193 55.871 56.100 -0.059 0.000 1.075 397 R CB 0.355 30.621 30.300 -0.056 0.000 1.087 397 R HN 0.091 nan 8.270 nan 0.000 0.515 398 R N 1.397 121.854 120.500 -0.072 0.000 3.416 398 R HA -0.147 4.196 4.340 0.006 0.000 0.263 398 R C -0.173 176.089 176.300 -0.063 0.000 1.053 398 R CA 1.020 57.081 56.100 -0.065 0.000 0.705 398 R CB -1.797 28.476 30.300 -0.045 0.000 1.124 398 R HN 0.394 nan 8.270 nan 0.000 0.444 399 I N -2.824 117.698 120.570 -0.080 0.000 3.074 399 I HA 0.467 4.640 4.170 0.006 0.000 0.310 399 I C 0.091 176.152 176.117 -0.094 0.000 1.153 399 I CA -1.258 60.000 61.300 -0.071 0.000 0.993 399 I CB 1.850 39.816 38.000 -0.056 0.000 1.237 399 I HN -0.071 nan 8.210 nan 0.000 0.443 400 D N 3.430 123.782 120.400 -0.080 0.000 2.361 400 D HA 0.080 4.723 4.640 0.006 0.000 0.239 400 D C 0.826 177.051 176.300 -0.126 0.000 1.200 400 D CA -0.382 53.562 54.000 -0.093 0.000 0.915 400 D CB 1.367 42.125 40.800 -0.070 0.000 1.170 400 D HN 0.691 nan 8.370 nan 0.000 0.444 401 M N -0.189 119.328 119.600 -0.137 0.000 2.229 401 M HA -0.111 4.373 4.480 0.006 0.000 0.264 401 M C 2.303 178.480 176.300 -0.204 0.000 1.063 401 M CA 0.967 56.166 55.300 -0.169 0.000 1.114 401 M CB -0.197 32.304 32.600 -0.164 0.000 1.387 401 M HN 0.483 nan 8.290 nan 0.000 0.420 402 R N 1.041 121.410 120.500 -0.218 0.000 2.103 402 R HA -0.232 4.112 4.340 0.006 0.000 0.234 402 R C 2.094 178.070 176.300 -0.540 0.000 1.132 402 R CA 1.929 57.801 56.100 -0.379 0.000 0.925 402 R CB -0.686 29.454 30.300 -0.267 0.000 0.842 402 R HN 0.251 nan 8.270 nan 0.000 0.430 403 L N 0.669 121.728 121.223 -0.274 0.000 2.042 403 L HA -0.071 4.273 4.340 0.006 0.000 0.210 403 L C 2.255 179.085 176.870 -0.067 0.000 1.076 403 L CA 2.287 57.064 54.840 -0.105 0.000 0.749 403 L CB -0.936 41.113 42.059 -0.016 0.000 0.893 403 L HN 0.399 nan 8.230 nan 0.000 0.432 404 A N -0.814 121.942 122.820 -0.106 0.000 1.969 404 A HA 0.012 4.335 4.320 0.006 0.000 0.218 404 A C 2.439 179.989 177.584 -0.056 0.000 1.169 404 A CA 1.500 53.494 52.037 -0.072 0.000 0.635 404 A CB -0.976 17.962 19.000 -0.104 0.000 0.810 404 A HN 0.565 nan 8.150 nan 0.000 0.445 405 A N -0.958 121.792 122.820 -0.117 0.000 1.877 405 A HA -0.069 4.254 4.320 0.006 0.000 0.216 405 A C 2.060 179.694 177.584 0.083 0.000 1.186 405 A CA 1.544 53.544 52.037 -0.062 0.000 0.620 405 A CB -0.816 18.104 19.000 -0.133 0.000 0.822 405 A HN 0.516 nan 8.150 nan 0.000 0.443 406 Y N 0.020 120.337 120.300 0.029 0.000 2.165 406 Y HA -0.220 4.334 4.550 0.006 0.000 0.286 406 Y C 2.585 178.487 175.900 0.004 0.000 1.155 406 Y CA 1.140 59.252 58.100 0.019 0.000 1.164 406 Y CB -0.955 37.516 38.460 0.018 0.000 0.978 406 Y HN 0.283 nan 8.280 nan 0.000 0.513 407 M N -1.307 118.394 119.600 0.168 0.000 2.086 407 M HA -0.178 4.305 4.480 0.006 0.000 0.261 407 M C 2.112 178.464 176.300 0.086 0.000 1.067 407 M CA 1.435 56.798 55.300 0.105 0.000 1.116 407 M CB -0.813 31.826 32.600 0.065 0.000 1.348 407 M HN -0.002 nan 8.290 nan 0.000 0.407 408 V N 0.460 120.415 119.914 0.068 0.000 2.515 408 V HA -0.148 3.975 4.120 0.006 0.000 0.250 408 V C 2.556 178.685 176.094 0.058 0.000 1.058 408 V CA 2.055 64.387 62.300 0.054 0.000 1.064 408 V CB -1.437 30.406 31.823 0.034 0.000 0.675 408 V HN 0.647 nan 8.190 nan 0.000 0.461 409 G N -1.153 107.696 108.800 0.082 0.000 2.448 409 G HA2 -0.138 3.825 3.960 0.006 0.000 0.218 409 G HA3 -0.138 3.825 3.960 0.006 0.000 0.218 409 G C 1.554 176.473 174.900 0.032 0.000 1.135 409 G CA 1.088 46.233 45.100 0.074 0.000 0.784 409 G HN 0.395 nan 8.290 nan 0.000 0.543 410 V N -0.055 119.877 119.914 0.030 0.000 3.431 410 V HA 0.175 4.299 4.120 0.006 0.000 0.253 410 V C 2.567 178.653 176.094 -0.014 0.000 1.184 410 V CA 0.798 63.090 62.300 -0.014 0.000 1.104 410 V CB 0.091 31.902 31.823 -0.020 0.000 0.799 410 V HN 0.402 nan 8.190 nan 0.000 0.462 411 R N 0.481 121.007 120.500 0.044 0.000 2.092 411 R HA -0.153 4.191 4.340 0.006 0.000 0.231 411 R C 2.253 178.576 176.300 0.039 0.000 1.119 411 R CA 1.809 57.964 56.100 0.093 0.000 0.970 411 R CB -0.185 30.196 30.300 0.134 0.000 0.864 411 R HN 0.402 nan 8.270 nan 0.000 0.440 412 K N 0.944 121.354 120.400 0.018 0.000 2.025 412 K HA -0.146 4.178 4.320 0.006 0.000 0.207 412 K C 2.307 178.891 176.600 -0.027 0.000 1.049 412 K CA 1.950 58.243 56.287 0.010 0.000 0.933 412 K CB -0.131 32.369 32.500 0.000 0.000 0.714 412 K HN 0.327 nan 8.250 nan 0.000 0.438 413 M N -1.437 118.129 119.600 -0.057 0.000 2.394 413 M HA 0.083 4.567 4.480 0.006 0.000 0.264 413 M C 1.913 178.127 176.300 -0.145 0.000 1.073 413 M CA 1.416 56.662 55.300 -0.090 0.000 1.111 413 M CB -0.094 32.466 32.600 -0.066 0.000 1.401 413 M HN 0.008 nan 8.290 nan 0.000 0.448 414 A N 0.921 123.625 122.820 -0.193 0.000 1.897 414 A HA -0.052 4.271 4.320 0.006 0.000 0.215 414 A C 2.126 179.543 177.584 -0.278 0.000 1.181 414 A CA 1.284 53.098 52.037 -0.372 0.000 0.620 414 A CB -0.372 18.176 19.000 -0.754 0.000 0.821 414 A HN 0.476 nan 8.150 nan 0.000 0.443 415 E N 0.142 120.277 120.200 -0.108 0.000 2.072 415 E HA -0.093 4.260 4.350 0.006 0.000 0.191 415 E C 2.376 178.996 176.600 0.033 0.000 0.985 415 E CA 1.241 57.631 56.400 -0.018 0.000 0.801 415 E CB -0.610 29.167 29.700 0.128 0.000 0.750 415 E HN 0.527 nan 8.360 nan 0.000 0.452 416 A N 0.974 123.806 122.820 0.019 0.000 1.858 416 A HA -0.158 4.166 4.320 0.006 0.000 0.216 416 A C 2.521 179.955 177.584 -0.251 0.000 1.190 416 A CA 1.934 53.950 52.037 -0.035 0.000 0.617 416 A CB -0.662 18.263 19.000 -0.126 0.000 0.827 416 A HN 0.197 nan 8.150 nan 0.000 0.443 417 S N -0.888 114.606 115.700 -0.343 0.000 2.383 417 S HA -0.192 4.282 4.470 0.006 0.000 0.229 417 S C 2.078 176.509 174.600 -0.282 0.000 1.030 417 S CA 1.724 59.647 58.200 -0.462 0.000 1.002 417 S CB -0.300 62.799 63.200 -0.168 0.000 0.829 417 S HN 0.641 nan 8.310 nan 0.000 0.467 418 R N 0.164 120.547 120.500 -0.194 0.000 2.073 418 R HA 0.035 4.379 4.340 0.006 0.000 0.229 418 R C 1.749 177.958 176.300 -0.151 0.000 1.120 418 R CA 1.196 57.198 56.100 -0.163 0.000 0.967 418 R CB -0.424 29.751 30.300 -0.208 0.000 0.862 418 R HN 0.292 nan 8.270 nan 0.000 0.436 419 F N 0.715 120.588 119.950 -0.130 0.000 2.216 419 F HA -0.077 4.453 4.527 0.006 0.000 0.300 419 F C 1.773 177.497 175.800 -0.127 0.000 1.085 419 F CA 1.428 59.364 58.000 -0.107 0.000 1.326 419 F CB 0.012 38.946 39.000 -0.109 0.000 1.027 419 F HN -0.015 nan 8.300 nan 0.000 0.497 420 R N -0.573 119.885 120.500 -0.069 0.000 2.317 420 R HA 0.256 4.599 4.340 0.006 0.000 0.208 420 R C 1.376 177.689 176.300 0.021 0.000 0.914 420 R CA 0.599 56.614 56.100 -0.140 0.000 1.060 420 R CB -0.164 29.838 30.300 -0.497 0.000 1.015 420 R HN 0.299 nan 8.270 nan 0.000 0.498 421 G N 0.323 109.155 108.800 0.053 0.000 2.136 421 G HA2 -0.204 3.760 3.960 0.006 0.000 0.242 421 G HA3 -0.204 3.760 3.960 0.006 0.000 0.242 421 G C 0.290 175.384 174.900 0.324 0.000 0.989 421 G CA 0.080 45.281 45.100 0.167 0.000 0.682 421 G HN 0.330 nan 8.290 nan 0.000 0.522 422 W N -0.064 121.241 121.300 0.008 0.000 2.476 422 W HA 0.430 5.093 4.660 0.005 0.000 0.281 422 W C 1.382 177.891 176.519 -0.017 0.000 1.230 422 W CA 1.088 58.430 57.345 -0.005 0.000 1.287 422 W CB -0.475 28.979 29.460 -0.010 0.000 1.108 422 W HN 0.575 nan 8.180 nan 0.000 0.567 423 I N 0.000 120.682 120.570 0.187 0.000 2.984 423 I HA 0.000 4.173 4.170 0.006 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