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 1jbq_1_E DATA FIRST_RESID 43 DATA SEQUENCE WIRPDAPSRC TWQLGRPASE SPHHHTAPAK SPKILPDILK KIGDTPMVRI DATA SEQUENCE NKIGKKFGLK CELLAKCEFF NAGGSVKDRI SLRMIEDAER DGTLKPGDTI DATA SEQUENCE IEPTSGNTGI GLALAAAVRG YRCIIVMPEK MSSEKVDVLR ALGAEIVRTP DATA SEQUENCE TXXXXXXXES HVGVAWRLKN EIPNSHILDQ YRNASNPLAH YDTTADEILQ DATA SEQUENCE QCDGKLDMLV ASVGTGGTIT GIARKLKEKC PGCRIIGVDP EGSILAEPEE DATA SEQUENCE LNQTEQTTYE VEGIGYDFIP TVLDRTVVDK WFKSNDEEAF TFARMLIAQE DATA SEQUENCE GLLCGGSAGS TVAVAVKAAQ ELQEGQRCVV ILPDSVRNYM TKFLSDRWML DATA SEQUENCE QKGFLKE 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 43 W HA 0.000 nan 4.660 nan 0.000 0.303 43 W C 0.000 176.344 176.519 -0.291 0.000 1.175 43 W CA 0.000 57.122 57.345 -0.371 0.000 1.226 43 W CB 0.000 29.153 29.460 -0.511 0.000 1.126 44 I N 5.022 124.931 120.570 -1.102 0.000 2.534 44 I HA 0.353 4.523 4.170 -0.000 0.000 0.288 44 I C 0.296 175.546 176.117 -1.443 0.000 1.077 44 I CA -1.289 59.484 61.300 -0.879 0.000 1.051 44 I CB 1.748 39.501 38.000 -0.413 0.000 1.234 44 I HN 0.278 nan 8.210 nan 0.000 0.425 45 R N 5.854 125.784 120.500 -0.949 0.000 2.585 45 R HA 0.067 4.407 4.340 -0.000 0.000 0.275 45 R C -1.612 174.356 176.300 -0.553 0.000 1.018 45 R CA -1.172 54.462 56.100 -0.776 0.000 1.072 45 R CB 0.322 30.445 30.300 -0.294 0.000 0.953 45 R HN 0.318 nan 8.270 nan 0.000 0.419 46 P HA -0.268 nan 4.420 nan 0.000 0.218 46 P C 0.449 177.676 177.300 -0.121 0.000 1.154 46 P CA 1.644 64.600 63.100 -0.240 0.000 0.872 46 P CB 0.108 31.678 31.700 -0.216 0.000 0.790 47 D N -0.762 119.543 120.400 -0.158 0.000 2.166 47 D HA 0.167 4.807 4.640 -0.000 0.000 0.295 47 D C 0.123 176.391 176.300 -0.054 0.000 1.145 47 D CA 0.373 54.350 54.000 -0.038 0.000 0.901 47 D CB -0.789 40.016 40.800 0.008 0.000 0.957 47 D HN 0.098 nan 8.370 nan 0.000 0.301 48 A N 0.859 123.654 122.820 -0.043 0.000 1.677 48 A HA -0.048 4.272 4.320 -0.000 0.000 0.219 48 A C -2.269 175.311 177.584 -0.007 0.000 1.295 48 A CA -0.061 51.954 52.037 -0.037 0.000 0.647 48 A CB -2.011 16.943 19.000 -0.078 0.000 1.201 48 A HN 0.520 nan 8.150 nan 0.000 0.214 49 P HA 0.051 nan 4.420 nan 0.000 0.260 49 P C 0.509 177.825 177.300 0.026 0.000 1.147 49 P CA 1.240 64.356 63.100 0.027 0.000 0.758 49 P CB 0.314 32.031 31.700 0.029 0.000 0.744 50 S N 3.102 118.823 115.700 0.036 0.000 2.552 50 S HA -0.002 4.468 4.470 -0.000 0.000 0.289 50 S C 1.115 175.742 174.600 0.045 0.000 1.304 50 S CA -0.158 58.065 58.200 0.038 0.000 1.063 50 S CB 0.070 63.297 63.200 0.046 0.000 0.848 50 S HN 0.325 nan 8.310 nan 0.000 0.499 51 R N 2.405 122.931 120.500 0.044 0.000 2.393 51 R HA 0.219 4.559 4.340 -0.000 0.000 0.244 51 R C 0.539 176.879 176.300 0.066 0.000 0.920 51 R CA -0.144 55.984 56.100 0.047 0.000 1.076 51 R CB -0.476 29.844 30.300 0.034 0.000 1.119 51 R HN 0.651 nan 8.270 nan 0.000 0.524 52 C N 1.572 120.924 119.300 0.087 0.000 2.611 52 C HA 0.013 4.473 4.460 -0.000 0.000 0.416 52 C C 1.951 177.025 174.990 0.140 0.000 1.366 52 C CA 0.532 59.627 59.018 0.129 0.000 1.761 52 C CB 0.173 27.998 27.740 0.141 0.000 2.619 52 C HN 0.700 nan 8.230 nan 0.000 0.606 53 T N 1.974 116.613 114.554 0.143 0.000 3.145 53 T HA 0.088 4.438 4.350 -0.000 0.000 0.255 53 T C 0.113 174.901 174.700 0.147 0.000 1.039 53 T CA -0.414 61.755 62.100 0.116 0.000 0.928 53 T CB -0.224 68.679 68.868 0.058 0.000 1.029 53 T HN 0.842 nan 8.240 nan 0.000 0.554 54 W N 2.819 124.133 121.300 0.024 0.000 2.209 54 W HA 0.329 4.989 4.660 -0.000 0.000 0.344 54 W C -0.380 176.146 176.519 0.012 0.000 1.285 54 W CA 0.259 57.613 57.345 0.015 0.000 1.267 54 W CB 0.377 29.834 29.460 -0.004 0.000 1.167 54 W HN 0.231 nan 8.180 nan 0.000 0.574 55 Q N 5.558 124.762 119.800 -0.993 0.000 2.295 55 Q HA 0.207 4.547 4.340 -0.000 0.000 0.268 55 Q C -1.222 173.870 176.000 -1.513 0.000 1.010 55 Q CA -1.410 53.786 55.803 -1.012 0.000 0.856 55 Q CB 2.119 30.605 28.738 -0.419 0.000 1.349 55 Q HN 0.536 nan 8.270 nan 0.000 0.412 56 L N 1.463 121.845 121.223 -1.401 0.000 2.525 56 L HA 0.255 4.595 4.340 -0.000 0.000 0.278 56 L C 1.101 177.737 176.870 -0.390 0.000 1.218 56 L CA 2.577 56.983 54.840 -0.723 0.000 0.878 56 L CB 0.040 41.980 42.059 -0.199 0.000 1.127 56 L HN 0.955 nan 8.230 nan 0.000 0.492 57 G N 3.262 111.923 108.800 -0.231 0.000 2.213 57 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.236 57 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.236 57 G C 0.606 175.418 174.900 -0.147 0.000 0.991 57 G CA 0.268 45.283 45.100 -0.142 0.000 0.629 57 G HN 0.805 nan 8.290 nan 0.000 0.517 58 R N 1.547 121.906 120.500 -0.234 0.000 2.308 58 R HA 0.510 4.850 4.340 -0.000 0.000 0.305 58 R C -2.059 174.190 176.300 -0.085 0.000 1.053 58 R CA -1.511 54.484 56.100 -0.175 0.000 0.957 58 R CB 0.509 30.656 30.300 -0.256 0.000 1.022 58 R HN 0.090 nan 8.270 nan 0.000 0.461 59 P HA -0.057 nan 4.420 nan 0.000 0.266 59 P C -0.354 176.973 177.300 0.044 0.000 1.193 59 P CA 0.216 63.321 63.100 0.007 0.000 0.770 59 P CB 0.821 32.523 31.700 0.004 0.000 0.836 60 A N 2.282 125.142 122.820 0.067 0.000 2.066 60 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 60 A C 2.037 179.675 177.584 0.090 0.000 1.157 60 A CA 1.596 53.690 52.037 0.096 0.000 0.670 60 A CB -1.361 17.681 19.000 0.071 0.000 0.804 60 A HN 0.602 nan 8.150 nan 0.000 0.453 61 S N 0.067 115.805 115.700 0.064 0.000 2.469 61 S HA -0.150 4.320 4.470 -0.000 0.000 0.238 61 S C 1.244 175.882 174.600 0.065 0.000 0.998 61 S CA 1.331 59.568 58.200 0.061 0.000 0.957 61 S CB -0.359 62.865 63.200 0.039 0.000 0.764 61 S HN 0.700 nan 8.310 nan 0.000 0.514 62 E N 1.382 121.618 120.200 0.062 0.000 2.489 62 E HA 0.155 4.505 4.350 -0.000 0.000 0.193 62 E C 0.341 176.984 176.600 0.072 0.000 1.057 62 E CA -0.161 56.269 56.400 0.050 0.000 0.866 62 E CB 0.254 29.970 29.700 0.025 0.000 0.916 62 E HN 0.473 nan 8.360 nan 0.000 0.500 63 S N 1.963 117.742 115.700 0.132 0.000 2.549 63 S HA 0.098 4.568 4.470 -0.000 0.000 0.279 63 S C -1.523 173.119 174.600 0.070 0.000 1.321 63 S CA -1.266 57.040 58.200 0.178 0.000 1.054 63 S CB 0.797 64.249 63.200 0.420 0.000 0.899 63 S HN 0.002 nan 8.310 nan 0.000 0.497 64 P HA 0.211 nan 4.420 nan 0.000 0.268 64 P C -0.456 176.697 177.300 -0.245 0.000 1.329 64 P CA -0.071 62.920 63.100 -0.182 0.000 0.899 64 P CB 0.066 31.615 31.700 -0.252 0.000 1.378 65 H N 0.029 119.100 119.070 0.003 0.000 2.488 65 H HA 0.198 4.754 4.556 -0.000 0.000 0.347 65 H C 0.018 175.217 175.328 -0.215 0.000 1.174 65 H CA -0.235 55.717 56.048 -0.160 0.000 1.307 65 H CB 0.868 30.423 29.762 -0.345 0.000 1.517 65 H HN 0.162 nan 8.280 nan 0.000 0.554 66 H N 2.903 121.884 119.070 -0.147 0.000 2.723 66 H HA 0.112 4.668 4.556 -0.000 0.000 0.294 66 H C -0.594 174.596 175.328 -0.230 0.000 1.079 66 H CA -0.430 55.547 56.048 -0.118 0.000 1.411 66 H CB 0.127 29.856 29.762 -0.054 0.000 1.439 66 H HN 0.525 nan 8.280 nan 0.000 0.474 67 H N 3.771 122.718 119.070 -0.205 0.000 2.472 67 H HA 0.215 4.771 4.556 -0.000 0.000 0.338 67 H C -0.145 174.988 175.328 -0.326 0.000 1.133 67 H CA -0.437 55.500 56.048 -0.185 0.000 1.216 67 H CB 2.064 31.837 29.762 0.019 0.000 1.497 67 H HN 0.586 nan 8.280 nan 0.000 0.500 68 T N 1.331 115.827 114.554 -0.097 0.000 2.912 68 T HA 0.601 4.951 4.350 -0.000 0.000 0.288 68 T C -0.155 174.520 174.700 -0.041 0.000 1.030 68 T CA -0.620 61.415 62.100 -0.108 0.000 1.020 68 T CB 1.640 70.436 68.868 -0.120 0.000 1.056 68 T HN 0.704 nan 8.240 nan 0.000 0.480 69 A N 3.015 125.811 122.820 -0.040 0.000 2.320 69 A HA 0.822 5.142 4.320 -0.000 0.000 0.334 69 A C -2.486 175.074 177.584 -0.040 0.000 1.147 69 A CA -1.698 50.315 52.037 -0.040 0.000 0.820 69 A CB -0.049 18.933 19.000 -0.030 0.000 1.218 69 A HN 0.575 nan 8.150 nan 0.000 0.482 70 P HA 0.390 nan 4.420 nan 0.000 0.269 70 P C -0.585 176.695 177.300 -0.034 0.000 1.217 70 P CA 0.217 63.291 63.100 -0.043 0.000 0.783 70 P CB 0.667 32.338 31.700 -0.049 0.000 0.898 71 A N 1.239 124.040 122.820 -0.031 0.000 2.393 71 A HA 0.509 4.829 4.320 -0.000 0.000 0.306 71 A C -0.620 176.948 177.584 -0.027 0.000 1.050 71 A CA -0.698 51.324 52.037 -0.025 0.000 0.724 71 A CB 1.171 20.160 19.000 -0.020 0.000 1.248 71 A HN 0.400 nan 8.150 nan 0.000 0.424 72 K N 0.767 121.152 120.400 -0.026 0.000 2.098 72 K HA 0.441 4.761 4.320 -0.000 0.000 0.261 72 K C 0.365 176.950 176.600 -0.025 0.000 0.987 72 K CA -0.306 55.964 56.287 -0.028 0.000 0.916 72 K CB 1.517 34.000 32.500 -0.029 0.000 1.039 72 K HN 0.720 nan 8.250 nan 0.000 0.455 73 S N 3.337 119.020 115.700 -0.028 0.000 2.525 73 S HA 0.115 4.585 4.470 -0.000 0.000 0.285 73 S C -1.641 172.947 174.600 -0.020 0.000 1.283 73 S CA -1.236 56.950 58.200 -0.024 0.000 1.072 73 S CB 0.053 63.236 63.200 -0.028 0.000 0.867 73 S HN 0.358 nan 8.310 nan 0.000 0.492 74 P HA 0.281 nan 4.420 nan 0.000 0.277 74 P C 0.605 177.898 177.300 -0.012 0.000 1.271 74 P CA -0.694 62.398 63.100 -0.013 0.000 0.795 74 P CB 0.743 32.437 31.700 -0.010 0.000 1.101 75 K N -0.282 120.112 120.400 -0.011 0.000 1.977 75 K HA -0.046 4.274 4.320 -0.000 0.000 0.218 75 K C 0.723 177.319 176.600 -0.008 0.000 1.051 75 K CA 1.345 57.626 56.287 -0.010 0.000 0.953 75 K CB -0.278 32.217 32.500 -0.008 0.000 0.727 75 K HN 0.426 nan 8.250 nan 0.000 0.445 76 I N 2.292 122.858 120.570 -0.006 0.000 2.354 76 I HA 0.098 4.268 4.170 -0.000 0.000 0.292 76 I C -0.953 175.161 176.117 -0.005 0.000 0.989 76 I CA -0.915 60.382 61.300 -0.005 0.000 1.188 76 I CB 1.451 39.448 38.000 -0.004 0.000 1.342 76 I HN 0.021 nan 8.210 nan 0.000 0.457 77 L N 9.525 130.745 121.223 -0.003 0.000 2.313 77 L HA 0.268 4.608 4.340 -0.000 0.000 0.282 77 L C -0.894 175.974 176.870 -0.003 0.000 1.092 77 L CA -1.065 53.773 54.840 -0.003 0.000 0.831 77 L CB -0.072 41.987 42.059 -0.001 0.000 1.159 77 L HN 0.443 nan 8.230 nan 0.000 0.442 78 P HA -0.103 nan 4.420 nan 0.000 0.219 78 P C -0.469 176.829 177.300 -0.004 0.000 1.146 78 P CA 0.997 64.095 63.100 -0.004 0.000 0.808 78 P CB 0.150 31.848 31.700 -0.005 0.000 0.779 79 D N -3.421 116.978 120.400 -0.003 0.000 2.671 79 D HA 0.091 4.731 4.640 -0.000 0.000 0.273 79 D C 0.326 176.627 176.300 0.002 0.000 1.264 79 D CA -0.802 53.197 54.000 -0.002 0.000 0.788 79 D CB -0.061 40.736 40.800 -0.004 0.000 1.324 79 D HN -0.276 nan 8.370 nan 0.000 0.424 80 I N 0.393 120.966 120.570 0.005 0.000 2.493 80 I HA 0.005 4.175 4.170 -0.000 0.000 0.254 80 I C 1.599 177.722 176.117 0.011 0.000 1.160 80 I CA 0.994 62.300 61.300 0.009 0.000 1.445 80 I CB -0.323 37.684 38.000 0.012 0.000 1.086 80 I HN 0.558 nan 8.210 nan 0.000 0.433 81 L N -0.418 120.811 121.223 0.009 0.000 2.265 81 L HA -0.191 4.149 4.340 -0.000 0.000 0.215 81 L C 1.984 178.857 176.870 0.006 0.000 1.117 81 L CA 0.780 55.626 54.840 0.010 0.000 0.782 81 L CB -0.682 41.384 42.059 0.012 0.000 0.914 81 L HN 0.061 nan 8.230 nan 0.000 0.441 82 K N 0.307 120.709 120.400 0.004 0.000 2.504 82 K HA -0.097 4.223 4.320 -0.000 0.000 0.195 82 K C 1.160 177.760 176.600 0.000 0.000 1.036 82 K CA 0.645 56.932 56.287 0.000 0.000 0.984 82 K CB -0.106 32.393 32.500 -0.001 0.000 0.788 82 K HN -0.127 nan 8.250 nan 0.000 0.488 83 K N 0.945 121.349 120.400 0.007 0.000 2.969 83 K HA 0.297 4.617 4.320 -0.000 0.000 0.222 83 K C -1.032 175.579 176.600 0.018 0.000 1.172 83 K CA -0.054 56.240 56.287 0.012 0.000 1.192 83 K CB -0.300 32.213 32.500 0.021 0.000 1.111 83 K HN -0.043 nan 8.250 nan 0.000 0.457 84 I N 0.316 120.891 120.570 0.008 0.000 2.466 84 I HA 0.544 4.714 4.170 -0.000 0.000 0.289 84 I C 0.292 176.406 176.117 -0.004 0.000 1.026 84 I CA -0.500 60.804 61.300 0.008 0.000 1.078 84 I CB 1.893 39.895 38.000 0.003 0.000 1.249 84 I HN 0.410 nan 8.210 nan 0.000 0.429 85 G N 4.285 113.084 108.800 -0.002 0.000 2.710 85 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.668 85 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.668 85 G C -0.096 174.790 174.900 -0.023 0.000 1.320 85 G CA -0.100 44.992 45.100 -0.014 0.000 0.860 85 G HN 0.982 nan 8.290 nan 0.000 0.538 86 D N -1.085 119.295 120.400 -0.033 0.000 2.723 86 D HA -0.105 4.535 4.640 -0.000 0.000 0.236 86 D C 0.934 177.194 176.300 -0.067 0.000 1.138 86 D CA 2.889 56.861 54.000 -0.048 0.000 0.676 86 D CB -1.307 39.466 40.800 -0.045 0.000 1.069 86 D HN 1.640 nan 8.370 nan 0.000 0.430 87 T N -1.755 112.762 114.554 -0.062 0.000 2.899 87 T HA 0.551 4.901 4.350 -0.000 0.000 0.295 87 T C -2.112 172.505 174.700 -0.139 0.000 1.033 87 T CA -1.342 60.703 62.100 -0.091 0.000 1.084 87 T CB 1.697 70.536 68.868 -0.048 0.000 0.979 87 T HN 0.058 nan 8.240 nan 0.000 0.532 88 P HA 0.262 nan 4.420 nan 0.000 0.275 88 P C -0.928 176.284 177.300 -0.147 0.000 1.227 88 P CA -0.646 62.310 63.100 -0.240 0.000 0.781 88 P CB 0.610 32.050 31.700 -0.434 0.000 0.906 89 M N 4.168 123.706 119.600 -0.103 0.000 2.061 89 M HA 0.283 4.763 4.480 -0.000 0.000 0.346 89 M C -1.439 174.834 176.300 -0.044 0.000 1.112 89 M CA -0.526 54.739 55.300 -0.058 0.000 1.021 89 M CB 0.421 32.991 32.600 -0.049 0.000 1.530 89 M HN 0.025 nan 8.290 nan 0.000 0.437 90 V N 5.152 125.059 119.914 -0.011 0.000 2.555 90 V HA 0.569 4.689 4.120 -0.000 0.000 0.302 90 V C -0.021 176.089 176.094 0.027 0.000 1.038 90 V CA -0.966 61.342 62.300 0.013 0.000 0.887 90 V CB 1.761 33.617 31.823 0.055 0.000 0.991 90 V HN 0.766 nan 8.190 nan 0.000 0.434 91 R N 3.809 124.322 120.500 0.022 0.000 2.340 91 R HA 0.363 4.703 4.340 -0.000 0.000 0.300 91 R C -0.830 175.493 176.300 0.038 0.000 1.069 91 R CA -0.582 55.532 56.100 0.023 0.000 0.984 91 R CB 0.566 30.875 30.300 0.015 0.000 1.003 91 R HN 0.545 nan 8.270 nan 0.000 0.459 92 I N 5.043 125.635 120.570 0.038 0.000 2.371 92 I HA 0.031 4.201 4.170 -0.000 0.000 0.290 92 I C 0.760 176.902 176.117 0.043 0.000 1.028 92 I CA 0.056 61.385 61.300 0.048 0.000 1.345 92 I CB 1.112 39.139 38.000 0.046 0.000 1.407 92 I HN 0.695 nan 8.210 nan 0.000 0.501 93 N N 4.761 123.488 118.700 0.045 0.000 2.348 93 N HA 0.078 4.818 4.740 -0.000 0.000 0.183 93 N C 1.079 176.615 175.510 0.044 0.000 1.094 93 N CA 0.379 53.453 53.050 0.039 0.000 0.885 93 N CB 1.074 39.581 38.487 0.033 0.000 1.065 93 N HN 0.550 nan 8.380 nan 0.000 0.472 94 K N 0.721 121.152 120.400 0.052 0.000 2.266 94 K HA 0.318 4.638 4.320 -0.000 0.000 0.209 94 K C 1.971 178.624 176.600 0.089 0.000 1.065 94 K CA -0.024 56.296 56.287 0.054 0.000 0.946 94 K CB 0.315 32.839 32.500 0.040 0.000 1.069 94 K HN -0.123 nan 8.250 nan 0.000 0.472 95 I N 1.811 122.447 120.570 0.110 0.000 2.113 95 I HA -0.317 3.853 4.170 -0.000 0.000 0.242 95 I C 2.454 178.741 176.117 0.284 0.000 1.057 95 I CA 1.839 63.260 61.300 0.200 0.000 1.314 95 I CB -0.771 37.318 38.000 0.149 0.000 1.022 95 I HN 0.391 nan 8.210 nan 0.000 0.408 96 G N 0.760 109.657 108.800 0.161 0.000 2.421 96 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.216 96 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.216 96 G C 1.706 176.706 174.900 0.166 0.000 1.171 96 G CA 0.536 45.721 45.100 0.141 0.000 0.775 96 G HN 0.200 nan 8.290 nan 0.000 0.543 97 K N 0.743 121.213 120.400 0.117 0.000 2.057 97 K HA -0.069 4.251 4.320 -0.000 0.000 0.207 97 K C 2.237 178.886 176.600 0.081 0.000 1.049 97 K CA 1.154 57.490 56.287 0.082 0.000 0.931 97 K CB -0.410 32.120 32.500 0.050 0.000 0.714 97 K HN 0.437 nan 8.250 nan 0.000 0.440 98 K N -0.017 120.439 120.400 0.094 0.000 2.360 98 K HA -0.093 4.227 4.320 -0.000 0.000 0.201 98 K C 0.637 177.147 176.600 -0.148 0.000 1.046 98 K CA 0.940 57.211 56.287 -0.026 0.000 0.945 98 K CB 0.034 32.509 32.500 -0.042 0.000 0.750 98 K HN -0.005 nan 8.250 nan 0.000 0.464 99 F N -0.535 119.429 119.950 0.023 0.000 2.654 99 F HA 0.295 4.822 4.527 -0.000 0.000 0.303 99 F C 1.197 177.010 175.800 0.021 0.000 1.099 99 F CA 0.228 58.247 58.000 0.032 0.000 1.270 99 F CB 1.369 40.404 39.000 0.058 0.000 1.024 99 F HN 0.187 nan 8.300 nan 0.000 0.548 100 G N 0.537 109.418 108.800 0.135 0.000 2.179 100 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.260 100 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.260 100 G C 0.106 175.054 174.900 0.081 0.000 0.977 100 G CA -0.376 44.776 45.100 0.086 0.000 0.641 100 G HN 0.135 nan 8.290 nan 0.000 0.533 101 L N 0.771 122.054 121.223 0.100 0.000 2.559 101 L HA 0.297 4.637 4.340 -0.000 0.000 0.274 101 L C 1.724 178.618 176.870 0.042 0.000 1.205 101 L CA 1.071 55.947 54.840 0.061 0.000 0.907 101 L CB 0.702 42.795 42.059 0.056 0.000 1.153 101 L HN 0.312 nan 8.230 nan 0.000 0.490 102 K N 2.825 123.242 120.400 0.028 0.000 2.334 102 K HA 0.098 4.418 4.320 -0.000 0.000 0.195 102 K C 0.780 177.389 176.600 0.014 0.000 1.045 102 K CA 0.301 56.600 56.287 0.020 0.000 1.004 102 K CB -0.036 32.474 32.500 0.017 0.000 0.837 102 K HN 0.781 nan 8.250 nan 0.000 0.510 103 C N 1.149 120.454 119.300 0.009 0.000 2.480 103 C HA 0.332 4.792 4.460 -0.000 0.000 0.344 103 C C 0.519 175.511 174.990 0.003 0.000 1.380 103 C CA -1.081 57.938 59.018 0.002 0.000 2.386 103 C CB 0.441 28.177 27.740 -0.006 0.000 2.210 103 C HN 0.390 nan 8.230 nan 0.000 0.640 104 E N 0.240 120.439 120.200 -0.002 0.000 2.200 104 E HA 0.434 4.784 4.350 -0.000 0.000 0.283 104 E C -1.314 175.282 176.600 -0.006 0.000 1.015 104 E CA -0.433 55.967 56.400 -0.000 0.000 0.819 104 E CB 0.735 30.433 29.700 -0.003 0.000 1.081 104 E HN 0.725 nan 8.360 nan 0.000 0.397 105 L N 6.966 128.188 121.223 -0.001 0.000 2.265 105 L HA 0.390 4.730 4.340 -0.000 0.000 0.289 105 L C -0.971 175.898 176.870 -0.002 0.000 1.033 105 L CA -0.621 54.214 54.840 -0.008 0.000 0.814 105 L CB 0.617 42.674 42.059 -0.003 0.000 1.203 105 L HN 0.620 nan 8.230 nan 0.000 0.423 106 L N 3.984 125.202 121.223 -0.009 0.000 2.334 106 L HA 0.708 5.048 4.340 -0.000 0.000 0.273 106 L C -0.063 176.808 176.870 0.001 0.000 1.013 106 L CA -0.615 54.224 54.840 -0.003 0.000 0.816 106 L CB 1.940 43.992 42.059 -0.012 0.000 1.278 106 L HN 0.595 nan 8.230 nan 0.000 0.431 107 A N 2.164 124.996 122.820 0.020 0.000 2.304 107 A HA 0.509 4.829 4.320 -0.000 0.000 0.314 107 A C -0.636 176.967 177.584 0.032 0.000 1.187 107 A CA -0.646 51.416 52.037 0.041 0.000 0.810 107 A CB 1.023 20.079 19.000 0.093 0.000 1.183 107 A HN 0.488 nan 8.150 nan 0.000 0.487 108 K N 2.272 122.683 120.400 0.018 0.000 2.250 108 K HA 0.214 4.534 4.320 -0.000 0.000 0.285 108 K C -0.860 175.748 176.600 0.014 0.000 1.097 108 K CA -0.103 56.183 56.287 -0.003 0.000 0.913 108 K CB 0.067 32.560 32.500 -0.012 0.000 1.179 108 K HN 0.733 nan 8.250 nan 0.000 0.462 109 C N 3.856 123.134 119.300 -0.037 0.000 2.218 109 C HA 0.154 4.614 4.460 -0.000 0.000 0.353 109 C C 1.620 176.463 174.990 -0.245 0.000 1.070 109 C CA -0.677 58.222 59.018 -0.199 0.000 1.497 109 C CB -1.031 26.486 27.740 -0.372 0.000 1.951 109 C HN 0.692 nan 8.230 nan 0.000 0.493 110 E N 1.151 121.314 120.200 -0.063 0.000 2.511 110 E HA -0.004 4.346 4.350 -0.000 0.000 0.196 110 E C 1.301 177.917 176.600 0.026 0.000 1.066 110 E CA 0.465 56.870 56.400 0.007 0.000 0.871 110 E CB -0.145 29.599 29.700 0.073 0.000 0.863 110 E HN 0.850 nan 8.360 nan 0.000 0.520 111 F N -2.615 117.366 119.950 0.051 0.000 2.802 111 F HA 0.165 4.692 4.527 -0.000 0.000 0.300 111 F C 0.879 176.579 175.800 -0.168 0.000 1.168 111 F CA 0.004 57.962 58.000 -0.069 0.000 1.433 111 F CB -0.536 38.383 39.000 -0.134 0.000 1.115 111 F HN -0.090 nan 8.300 nan 0.000 0.582 112 F N 0.334 120.144 119.950 -0.235 0.000 2.727 112 F HA 0.178 4.705 4.527 -0.000 0.000 0.302 112 F C 1.005 176.772 175.800 -0.055 0.000 1.097 112 F CA -0.473 57.443 58.000 -0.140 0.000 1.330 112 F CB -0.414 38.444 39.000 -0.237 0.000 1.084 112 F HN -0.120 nan 8.300 nan 0.000 0.578 113 N N 0.663 119.423 118.700 0.101 0.000 2.415 113 N HA 0.053 4.793 4.740 -0.000 0.000 0.248 113 N C 1.431 176.980 175.510 0.065 0.000 1.271 113 N CA 0.679 53.773 53.050 0.072 0.000 0.913 113 N CB 0.839 39.358 38.487 0.054 0.000 1.129 113 N HN 0.142 nan 8.380 nan 0.000 0.444 114 A N 1.874 124.724 122.820 0.050 0.000 1.940 114 A HA -0.191 4.129 4.320 -0.000 0.000 0.221 114 A C 1.810 179.415 177.584 0.036 0.000 1.190 114 A CA 2.360 54.421 52.037 0.042 0.000 0.647 114 A CB -0.990 18.028 19.000 0.030 0.000 0.821 114 A HN 0.739 nan 8.150 nan 0.000 0.457 115 G N -3.096 105.724 108.800 0.033 0.000 3.042 115 G HA2 0.392 4.352 3.960 -0.000 0.000 0.212 115 G HA3 0.392 4.352 3.960 -0.000 0.000 0.212 115 G C 1.135 176.053 174.900 0.030 0.000 1.166 115 G CA 0.705 45.821 45.100 0.026 0.000 0.767 115 G HN 1.746 nan 8.290 nan 0.000 0.546 116 G N -0.655 108.172 108.800 0.046 0.000 2.157 116 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.239 116 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.239 116 G C 0.331 175.290 174.900 0.098 0.000 0.982 116 G CA 0.726 45.864 45.100 0.063 0.000 0.650 116 G HN 1.663 nan 8.290 nan 0.000 0.527 117 S N -2.209 113.542 115.700 0.085 0.000 2.651 117 S HA 0.672 5.142 4.470 -0.000 0.000 0.279 117 S C 0.721 175.374 174.600 0.089 0.000 1.148 117 S CA 0.296 58.556 58.200 0.101 0.000 0.837 117 S CB 1.771 65.021 63.200 0.084 0.000 1.138 117 S HN 1.407 nan 8.310 nan 0.000 0.478 118 V N 1.389 121.363 119.914 0.101 0.000 2.913 118 V HA -0.009 4.111 4.120 -0.000 0.000 0.260 118 V C 1.682 177.841 176.094 0.108 0.000 1.098 118 V CA 1.470 63.836 62.300 0.111 0.000 1.121 118 V CB -0.894 30.995 31.823 0.110 0.000 0.714 118 V HN 0.812 nan 8.190 nan 0.000 0.487 119 K N 0.201 120.647 120.400 0.076 0.000 2.365 119 K HA -0.069 4.251 4.320 -0.000 0.000 0.199 119 K C 1.591 178.204 176.600 0.021 0.000 1.045 119 K CA 1.132 57.447 56.287 0.047 0.000 0.962 119 K CB -0.444 32.076 32.500 0.034 0.000 0.759 119 K HN 0.537 nan 8.250 nan 0.000 0.469 120 D N 0.702 121.118 120.400 0.027 0.000 2.218 120 D HA -0.122 4.518 4.640 -0.000 0.000 0.204 120 D C 1.928 178.222 176.300 -0.010 0.000 0.976 120 D CA 0.813 54.820 54.000 0.012 0.000 0.853 120 D CB 0.028 40.841 40.800 0.023 0.000 0.939 120 D HN 0.193 nan 8.370 nan 0.000 0.481 121 R N 0.365 120.852 120.500 -0.021 0.000 2.061 121 R HA -0.012 4.328 4.340 -0.000 0.000 0.230 121 R C 2.649 178.879 176.300 -0.117 0.000 1.140 121 R CA 1.113 57.166 56.100 -0.078 0.000 0.940 121 R CB -0.479 29.743 30.300 -0.130 0.000 0.839 121 R HN 0.304 nan 8.270 nan 0.000 0.429 122 I N -1.056 119.437 120.570 -0.127 0.000 2.454 122 I HA -0.149 4.021 4.170 -0.000 0.000 0.254 122 I C 1.694 177.762 176.117 -0.082 0.000 1.156 122 I CA 1.440 62.665 61.300 -0.126 0.000 1.433 122 I CB -0.168 37.775 38.000 -0.095 0.000 1.082 122 I HN -0.062 nan 8.210 nan 0.000 0.432 123 S N 1.653 117.321 115.700 -0.055 0.000 2.345 123 S HA -0.094 4.376 4.470 -0.000 0.000 0.220 123 S C 1.883 176.459 174.600 -0.040 0.000 1.031 123 S CA 1.571 59.746 58.200 -0.042 0.000 0.996 123 S CB -0.593 62.595 63.200 -0.020 0.000 0.882 123 S HN 0.515 nan 8.310 nan 0.000 0.445 124 L N 2.133 123.337 121.223 -0.032 0.000 2.012 124 L HA -0.028 4.312 4.340 -0.000 0.000 0.210 124 L C 2.255 179.104 176.870 -0.034 0.000 1.073 124 L CA 1.801 56.629 54.840 -0.021 0.000 0.748 124 L CB -0.591 41.458 42.059 -0.016 0.000 0.891 124 L HN 0.071 nan 8.230 nan 0.000 0.431 125 R N -0.726 119.740 120.500 -0.058 0.000 2.092 125 R HA -0.077 4.263 4.340 -0.000 0.000 0.231 125 R C 2.140 178.402 176.300 -0.064 0.000 1.119 125 R CA 1.902 57.963 56.100 -0.065 0.000 0.970 125 R CB -0.443 29.797 30.300 -0.099 0.000 0.864 125 R HN 0.448 nan 8.270 nan 0.000 0.440 126 M N -0.772 118.783 119.600 -0.075 0.000 2.200 126 M HA -0.050 4.430 4.480 -0.000 0.000 0.265 126 M C 1.955 178.198 176.300 -0.094 0.000 1.066 126 M CA 1.352 56.603 55.300 -0.082 0.000 1.127 126 M CB -0.097 32.452 32.600 -0.086 0.000 1.379 126 M HN 0.139 nan 8.290 nan 0.000 0.420 127 I N -0.139 120.378 120.570 -0.089 0.000 2.233 127 I HA -0.260 3.910 4.170 -0.000 0.000 0.243 127 I C 2.139 178.214 176.117 -0.071 0.000 1.093 127 I CA 1.383 62.615 61.300 -0.113 0.000 1.380 127 I CB -0.347 37.614 38.000 -0.065 0.000 1.067 127 I HN 0.310 nan 8.210 nan 0.000 0.413 128 E N 0.723 120.907 120.200 -0.027 0.000 2.085 128 E HA -0.255 4.095 4.350 -0.000 0.000 0.194 128 E C 1.694 178.290 176.600 -0.006 0.000 0.994 128 E CA 1.451 57.850 56.400 -0.000 0.000 0.801 128 E CB -0.027 29.681 29.700 0.012 0.000 0.743 128 E HN 0.408 nan 8.360 nan 0.000 0.453 129 D N -0.028 120.362 120.400 -0.015 0.000 2.144 129 D HA -0.105 4.535 4.640 -0.000 0.000 0.199 129 D C 1.720 177.994 176.300 -0.045 0.000 0.984 129 D CA 1.139 55.136 54.000 -0.005 0.000 0.834 129 D CB -0.141 40.653 40.800 -0.009 0.000 0.955 129 D HN 0.168 nan 8.370 nan 0.000 0.465 130 A N 0.504 123.272 122.820 -0.086 0.000 2.014 130 A HA -0.113 4.207 4.320 -0.000 0.000 0.218 130 A C 2.001 179.508 177.584 -0.128 0.000 1.163 130 A CA 0.976 52.932 52.037 -0.135 0.000 0.652 130 A CB -0.221 18.647 19.000 -0.221 0.000 0.808 130 A HN 0.168 nan 8.150 nan 0.000 0.449 131 E N -0.663 119.486 120.200 -0.084 0.000 2.051 131 E HA -0.102 4.248 4.350 -0.000 0.000 0.189 131 E C 2.274 178.855 176.600 -0.033 0.000 0.979 131 E CA 0.662 57.039 56.400 -0.038 0.000 0.803 131 E CB -0.158 29.553 29.700 0.018 0.000 0.761 131 E HN 0.520 nan 8.360 nan 0.000 0.451 132 R N 1.019 121.499 120.500 -0.034 0.000 2.096 132 R HA -0.177 4.163 4.340 -0.000 0.000 0.235 132 R C 1.662 177.922 176.300 -0.067 0.000 1.127 132 R CA 1.457 57.526 56.100 -0.053 0.000 0.968 132 R CB -0.037 30.223 30.300 -0.067 0.000 0.861 132 R HN 0.077 nan 8.270 nan 0.000 0.440 133 D N -1.227 119.135 120.400 -0.063 0.000 2.218 133 D HA -0.080 4.560 4.640 -0.000 0.000 0.204 133 D C 1.179 177.450 176.300 -0.049 0.000 0.976 133 D CA 1.627 55.592 54.000 -0.059 0.000 0.853 133 D CB 0.080 40.844 40.800 -0.060 0.000 0.939 133 D HN 0.560 nan 8.370 nan 0.000 0.481 134 G N -1.329 107.442 108.800 -0.047 0.000 2.213 134 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.236 134 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.236 134 G C 1.381 176.261 174.900 -0.033 0.000 0.991 134 G CA 0.891 45.973 45.100 -0.030 0.000 0.629 134 G HN 0.363 nan 8.290 nan 0.000 0.517 135 T N 0.038 114.551 114.554 -0.068 0.000 2.668 135 T HA 0.085 4.435 4.350 -0.000 0.000 0.262 135 T C 1.009 175.571 174.700 -0.230 0.000 1.045 135 T CA 1.400 63.437 62.100 -0.104 0.000 1.152 135 T CB -0.012 68.765 68.868 -0.152 0.000 0.864 135 T HN 0.410 nan 8.240 nan 0.000 0.419 136 L N 2.963 123.997 121.223 -0.314 0.000 2.268 136 L HA 0.310 4.650 4.340 -0.000 0.000 0.289 136 L C -0.297 176.534 176.870 -0.065 0.000 1.064 136 L CA -0.203 54.414 54.840 -0.372 0.000 0.824 136 L CB 0.004 41.784 42.059 -0.465 0.000 1.202 136 L HN -0.012 nan 8.230 nan 0.000 0.433 137 K N 5.843 126.274 120.400 0.053 0.000 2.098 137 K HA 0.465 4.785 4.320 -0.000 0.000 0.261 137 K C -2.361 174.387 176.600 0.247 0.000 0.987 137 K CA -1.778 54.588 56.287 0.131 0.000 0.916 137 K CB 0.366 32.932 32.500 0.110 0.000 1.039 137 K HN 0.368 nan 8.250 nan 0.000 0.455 138 P HA -0.097 nan 4.420 nan 0.000 0.264 138 P C 0.543 177.899 177.300 0.093 0.000 1.183 138 P CA 1.082 64.227 63.100 0.075 0.000 0.763 138 P CB 0.416 32.115 31.700 -0.001 0.000 0.807 139 G N 1.544 110.369 108.800 0.041 0.000 2.184 139 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.264 139 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.264 139 G C 0.220 175.234 174.900 0.191 0.000 0.975 139 G CA -0.046 45.102 45.100 0.082 0.000 0.642 139 G HN 0.480 nan 8.290 nan 0.000 0.536 140 D N 0.479 121.074 120.400 0.326 0.000 2.363 140 D HA 0.523 5.163 4.640 -0.000 0.000 0.240 140 D C 0.749 177.187 176.300 0.229 0.000 1.236 140 D CA 0.700 54.853 54.000 0.254 0.000 0.927 140 D CB 0.541 41.501 40.800 0.267 0.000 1.150 140 D HN 0.083 nan 8.370 nan 0.000 0.458 141 T N 0.764 115.397 114.554 0.131 0.000 2.794 141 T HA 0.540 4.890 4.350 -0.000 0.000 0.280 141 T C 0.150 174.873 174.700 0.039 0.000 0.987 141 T CA -0.496 61.648 62.100 0.074 0.000 0.993 141 T CB 0.560 69.441 68.868 0.021 0.000 0.939 141 T HN 0.120 nan 8.240 nan 0.000 0.449 142 I N 3.950 124.525 120.570 0.009 0.000 2.355 142 I HA 0.437 4.607 4.170 -0.000 0.000 0.288 142 I C -0.379 175.715 176.117 -0.038 0.000 0.999 142 I CA -0.653 60.627 61.300 -0.034 0.000 1.163 142 I CB 1.159 39.113 38.000 -0.077 0.000 1.316 142 I HN 0.432 nan 8.210 nan 0.000 0.454 143 I N 5.809 126.336 120.570 -0.071 0.000 2.354 143 I HA 0.357 4.527 4.170 -0.000 0.000 0.292 143 I C -0.328 175.730 176.117 -0.098 0.000 0.989 143 I CA -0.406 60.844 61.300 -0.084 0.000 1.188 143 I CB 1.735 39.659 38.000 -0.126 0.000 1.342 143 I HN 0.508 nan 8.210 nan 0.000 0.457 144 E N 8.991 129.157 120.200 -0.056 0.000 2.260 144 E HA 0.422 4.772 4.350 -0.000 0.000 0.266 144 E C -2.684 173.910 176.600 -0.009 0.000 0.887 144 E CA -2.110 54.266 56.400 -0.040 0.000 0.777 144 E CB 2.253 31.942 29.700 -0.018 0.000 1.205 144 E HN 0.130 nan 8.360 nan 0.000 0.414 145 P HA 0.245 nan 4.420 nan 0.000 0.274 145 P C -0.965 176.332 177.300 -0.005 0.000 1.504 145 P CA -0.281 62.784 63.100 -0.059 0.000 1.011 145 P CB 0.854 32.486 31.700 -0.113 0.000 1.366 146 T N 0.967 115.578 114.554 0.095 0.000 3.168 146 T HA 0.238 4.588 4.350 -0.000 0.000 0.373 146 T C 0.238 175.053 174.700 0.192 0.000 1.681 146 T CA -0.309 61.905 62.100 0.189 0.000 1.135 146 T CB 0.406 69.369 68.868 0.158 0.000 1.477 146 T HN 0.136 nan 8.240 nan 0.000 0.480 147 S N 1.518 117.353 115.700 0.225 0.000 2.575 147 S HA 0.531 5.001 4.470 -0.000 0.000 0.237 147 S C 0.885 175.569 174.600 0.140 0.000 0.975 147 S CA 0.069 58.372 58.200 0.171 0.000 0.960 147 S CB 0.390 63.696 63.200 0.178 0.000 0.822 147 S HN 0.961 nan 8.310 nan 0.000 0.472 148 G N 1.292 110.175 108.800 0.138 0.000 2.938 148 G HA2 0.361 4.321 3.960 -0.000 0.000 0.258 148 G HA3 0.361 4.321 3.960 -0.000 0.000 0.258 148 G C 0.391 175.334 174.900 0.071 0.000 1.356 148 G CA -0.774 44.394 45.100 0.114 0.000 1.052 148 G HN 0.195 nan 8.290 nan 0.000 0.550 149 N N -0.407 118.331 118.700 0.064 0.000 2.364 149 N HA -0.094 4.646 4.740 -0.000 0.000 0.183 149 N C 2.132 177.661 175.510 0.032 0.000 1.022 149 N CA 1.239 54.314 53.050 0.043 0.000 0.883 149 N CB -0.077 38.443 38.487 0.055 0.000 0.965 149 N HN 0.376 nan 8.380 nan 0.000 0.438 150 T N -0.196 114.375 114.554 0.028 0.000 2.915 150 T HA -0.030 4.319 4.350 -0.000 0.000 0.269 150 T C 1.888 176.596 174.700 0.013 0.000 1.071 150 T CA 1.139 63.243 62.100 0.007 0.000 1.132 150 T CB -0.307 68.550 68.868 -0.018 0.000 0.878 150 T HN 0.359 nan 8.240 nan 0.000 0.479 151 G N 1.368 110.186 108.800 0.030 0.000 2.404 151 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.215 151 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.215 151 G C 1.489 176.403 174.900 0.023 0.000 1.174 151 G CA 0.359 45.477 45.100 0.031 0.000 0.780 151 G HN 0.481 nan 8.290 nan 0.000 0.537 152 I N 1.285 121.868 120.570 0.021 0.000 2.252 152 I HA -0.061 4.108 4.170 -0.000 0.000 0.245 152 I C 3.084 179.211 176.117 0.016 0.000 1.102 152 I CA 0.936 62.245 61.300 0.015 0.000 1.385 152 I CB -0.474 37.531 38.000 0.007 0.000 1.064 152 I HN 0.240 nan 8.210 nan 0.000 0.414 153 G N 1.275 110.084 108.800 0.016 0.000 2.446 153 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.217 153 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.217 153 G C 1.706 176.614 174.900 0.013 0.000 1.168 153 G CA 0.649 45.757 45.100 0.014 0.000 0.771 153 G HN 0.263 nan 8.290 nan 0.000 0.551 154 L N 0.730 121.958 121.223 0.009 0.000 2.046 154 L HA -0.034 4.306 4.340 -0.000 0.000 0.208 154 L C 3.421 180.307 176.870 0.028 0.000 1.077 154 L CA 0.981 55.827 54.840 0.009 0.000 0.747 154 L CB -0.417 41.639 42.059 -0.005 0.000 0.896 154 L HN 0.304 nan 8.230 nan 0.000 0.432 155 A N 0.154 122.989 122.820 0.026 0.000 1.877 155 A HA -0.236 4.084 4.320 -0.000 0.000 0.216 155 A C 2.205 179.810 177.584 0.034 0.000 1.186 155 A CA 1.877 53.932 52.037 0.031 0.000 0.620 155 A CB -0.766 18.248 19.000 0.024 0.000 0.822 155 A HN 0.321 nan 8.150 nan 0.000 0.443 156 L N -0.009 121.230 121.223 0.027 0.000 1.970 156 L HA -0.100 4.240 4.340 -0.000 0.000 0.212 156 L C 2.623 179.513 176.870 0.034 0.000 1.071 156 L CA 2.626 57.481 54.840 0.025 0.000 0.751 156 L CB -1.158 40.913 42.059 0.021 0.000 0.889 156 L HN 0.337 nan 8.230 nan 0.000 0.432 157 A N -0.569 122.276 122.820 0.042 0.000 1.972 157 A HA -0.069 4.251 4.320 -0.000 0.000 0.219 157 A C 2.429 180.075 177.584 0.102 0.000 1.169 157 A CA 1.892 53.965 52.037 0.060 0.000 0.635 157 A CB -1.160 17.874 19.000 0.057 0.000 0.810 157 A HN 0.666 nan 8.150 nan 0.000 0.446 158 A N -0.096 122.793 122.820 0.115 0.000 1.873 158 A HA 0.186 4.506 4.320 -0.000 0.000 0.215 158 A C 2.498 180.132 177.584 0.083 0.000 1.186 158 A CA 1.955 54.097 52.037 0.174 0.000 0.616 158 A CB -1.013 18.073 19.000 0.143 0.000 0.823 158 A HN 1.065 nan 8.150 nan 0.000 0.442 159 A N -0.637 122.210 122.820 0.046 0.000 1.972 159 A HA 0.052 4.372 4.320 -0.000 0.000 0.219 159 A C 2.177 179.756 177.584 -0.009 0.000 1.169 159 A CA 1.751 53.797 52.037 0.014 0.000 0.635 159 A CB -0.702 18.306 19.000 0.014 0.000 0.810 159 A HN 0.377 nan 8.150 nan 0.000 0.446 160 V N 0.127 120.039 119.914 -0.002 0.000 2.346 160 V HA -0.141 3.979 4.120 -0.000 0.000 0.244 160 V C 2.420 178.480 176.094 -0.057 0.000 1.037 160 V CA 1.689 63.977 62.300 -0.019 0.000 1.029 160 V CB -0.693 31.129 31.823 -0.002 0.000 0.663 160 V HN 0.470 nan 8.190 nan 0.000 0.454 161 R N 0.463 120.917 120.500 -0.077 0.000 2.275 161 R HA 0.186 4.526 4.340 -0.000 0.000 0.199 161 R C 1.544 177.595 176.300 -0.416 0.000 0.989 161 R CA 0.848 56.821 56.100 -0.211 0.000 1.016 161 R CB -0.404 29.795 30.300 -0.168 0.000 0.918 161 R HN 0.623 nan 8.270 nan 0.000 0.473 162 G N 0.885 109.506 108.800 -0.298 0.000 2.207 162 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.216 162 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.216 162 G C -0.501 174.202 174.900 -0.328 0.000 1.053 162 G CA -0.312 44.620 45.100 -0.281 0.000 0.764 162 G HN 0.332 nan 8.290 nan 0.000 0.495 163 Y N -0.682 119.619 120.300 0.001 0.000 2.420 163 Y HA 0.645 5.195 4.550 -0.000 0.000 0.334 163 Y C 0.932 176.835 175.900 0.006 0.000 1.094 163 Y CA -1.147 56.956 58.100 0.006 0.000 1.126 163 Y CB 1.177 39.639 38.460 0.004 0.000 1.217 163 Y HN 0.204 nan 8.280 nan 0.000 0.462 164 R N 1.674 122.289 120.500 0.193 0.000 2.441 164 R HA 0.490 4.830 4.340 -0.000 0.000 0.284 164 R C -1.436 174.919 176.300 0.092 0.000 1.070 164 R CA -0.211 55.950 56.100 0.103 0.000 1.047 164 R CB 0.735 31.078 30.300 0.072 0.000 1.016 164 R HN 0.798 nan 8.270 nan 0.000 0.477 165 C N 6.479 125.815 119.300 0.061 0.000 2.441 165 C HA 0.612 5.072 4.460 -0.000 0.000 0.318 165 C C -0.734 174.271 174.990 0.025 0.000 1.222 165 C CA -0.634 58.408 59.018 0.041 0.000 1.474 165 C CB 0.275 28.042 27.740 0.045 0.000 2.125 165 C HN 0.841 nan 8.230 nan 0.000 0.479 166 I N 6.859 127.436 120.570 0.012 0.000 2.439 166 I HA 0.405 4.575 4.170 -0.000 0.000 0.285 166 I C -0.766 175.356 176.117 0.009 0.000 1.021 166 I CA -0.313 60.993 61.300 0.010 0.000 1.091 166 I CB 1.381 39.381 38.000 0.001 0.000 1.242 166 I HN 0.425 nan 8.210 nan 0.000 0.439 167 I N 7.036 127.620 120.570 0.023 0.000 2.392 167 I HA 0.359 4.529 4.170 -0.000 0.000 0.295 167 I C -0.207 175.940 176.117 0.051 0.000 0.985 167 I CA -0.538 60.783 61.300 0.034 0.000 1.221 167 I CB 1.868 39.894 38.000 0.044 0.000 1.366 167 I HN 0.136 nan 8.210 nan 0.000 0.467 168 V N 7.317 127.269 119.914 0.065 0.000 2.407 168 V HA 0.609 4.729 4.120 -0.000 0.000 0.291 168 V C -0.076 176.131 176.094 0.187 0.000 1.018 168 V CA -0.556 61.805 62.300 0.101 0.000 0.842 168 V CB 1.114 32.985 31.823 0.079 0.000 0.996 168 V HN 0.777 nan 8.190 nan 0.000 0.426 169 M N 4.626 124.353 119.600 0.212 0.000 2.667 169 M HA 0.793 5.273 4.480 -0.000 0.000 0.286 169 M C -3.014 173.386 176.300 0.167 0.000 1.270 169 M CA -2.110 53.357 55.300 0.279 0.000 0.826 169 M CB 2.215 34.923 32.600 0.179 0.000 1.743 169 M HN 0.180 nan 8.290 nan 0.000 0.460 170 P HA -0.052 nan 4.420 nan 0.000 0.282 170 P C -0.248 177.068 177.300 0.026 0.000 1.273 170 P CA 0.198 63.288 63.100 -0.018 0.000 0.809 170 P CB 0.201 31.858 31.700 -0.073 0.000 1.246 171 E N -1.135 119.073 120.200 0.014 0.000 2.474 171 E HA 0.030 4.380 4.350 -0.000 0.000 0.195 171 E C 0.383 176.999 176.600 0.028 0.000 1.039 171 E CA 0.270 56.684 56.400 0.024 0.000 0.881 171 E CB -0.019 29.692 29.700 0.017 0.000 0.970 171 E HN 0.135 nan 8.360 nan 0.000 0.486 172 K N 0.231 120.649 120.400 0.030 0.000 3.215 172 K HA 0.311 4.631 4.320 -0.000 0.000 0.171 172 K C -0.001 176.629 176.600 0.050 0.000 1.127 172 K CA -0.269 56.043 56.287 0.041 0.000 1.421 172 K CB -0.089 32.438 32.500 0.046 0.000 1.962 172 K HN -0.089 nan 8.250 nan 0.000 0.478 173 M N 0.815 120.453 119.600 0.062 0.000 4.047 173 M HA -0.161 4.319 4.480 -0.000 0.000 0.157 173 M C -0.847 175.485 176.300 0.052 0.000 1.532 173 M CA 0.102 55.441 55.300 0.066 0.000 1.097 173 M CB -1.485 31.154 32.600 0.065 0.000 1.346 173 M HN 0.444 nan 8.290 nan 0.000 0.190 174 S N 2.883 118.613 115.700 0.049 0.000 2.558 174 S HA 0.123 4.593 4.470 -0.000 0.000 0.287 174 S C 1.271 175.872 174.600 0.002 0.000 1.321 174 S CA -0.017 58.196 58.200 0.022 0.000 1.048 174 S CB 0.630 63.827 63.200 -0.006 0.000 0.844 174 S HN 0.722 nan 8.310 nan 0.000 0.512 175 S N 1.508 117.203 115.700 -0.007 0.000 2.414 175 S HA -0.072 4.398 4.470 -0.000 0.000 0.227 175 S C 1.782 176.362 174.600 -0.034 0.000 1.022 175 S CA 0.678 58.870 58.200 -0.013 0.000 0.958 175 S CB -0.267 62.927 63.200 -0.010 0.000 0.797 175 S HN 0.666 nan 8.310 nan 0.000 0.493 176 E N 1.704 121.868 120.200 -0.060 0.000 2.097 176 E HA -0.141 4.209 4.350 -0.000 0.000 0.196 176 E C 1.948 178.500 176.600 -0.080 0.000 1.000 176 E CA 1.358 57.704 56.400 -0.090 0.000 0.804 176 E CB -0.074 29.536 29.700 -0.151 0.000 0.740 176 E HN 0.448 nan 8.360 nan 0.000 0.454 177 K N -0.653 119.706 120.400 -0.068 0.000 2.137 177 K HA 0.040 4.360 4.320 -0.000 0.000 0.202 177 K C 2.095 178.685 176.600 -0.016 0.000 1.052 177 K CA 0.781 57.041 56.287 -0.046 0.000 0.961 177 K CB 0.074 32.554 32.500 -0.033 0.000 0.741 177 K HN -0.035 nan 8.250 nan 0.000 0.452 178 V N 2.366 122.276 119.914 -0.006 0.000 2.358 178 V HA -0.236 3.884 4.120 -0.000 0.000 0.246 178 V C 1.635 177.729 176.094 0.000 0.000 1.047 178 V CA 1.846 64.150 62.300 0.006 0.000 1.035 178 V CB -0.344 31.487 31.823 0.012 0.000 0.658 178 V HN 0.296 nan 8.190 nan 0.000 0.452 179 D N -0.197 120.198 120.400 -0.009 0.000 2.183 179 D HA -0.094 4.546 4.640 -0.000 0.000 0.203 179 D C 2.151 178.444 176.300 -0.011 0.000 0.969 179 D CA 1.050 55.045 54.000 -0.009 0.000 0.842 179 D CB 0.096 40.888 40.800 -0.014 0.000 0.957 179 D HN 0.334 nan 8.370 nan 0.000 0.484 180 V N 1.260 121.163 119.914 -0.017 0.000 2.427 180 V HA -0.175 3.945 4.120 -0.000 0.000 0.248 180 V C 2.636 178.727 176.094 -0.005 0.000 1.051 180 V CA 0.913 63.203 62.300 -0.016 0.000 1.048 180 V CB -0.295 31.512 31.823 -0.026 0.000 0.666 180 V HN 0.172 nan 8.190 nan 0.000 0.456 181 L N -0.470 120.753 121.223 -0.000 0.000 2.017 181 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 181 L C 2.791 179.667 176.870 0.010 0.000 1.073 181 L CA 1.738 56.583 54.840 0.009 0.000 0.745 181 L CB -0.537 41.532 42.059 0.015 0.000 0.894 181 L HN 0.236 nan 8.230 nan 0.000 0.432 182 R N -0.251 120.254 120.500 0.008 0.000 2.120 182 R HA -0.117 4.223 4.340 -0.000 0.000 0.234 182 R C 2.296 178.600 176.300 0.006 0.000 1.123 182 R CA 1.172 57.277 56.100 0.009 0.000 0.975 182 R CB -0.418 29.886 30.300 0.008 0.000 0.866 182 R HN 0.351 nan 8.270 nan 0.000 0.446 183 A N 0.958 123.780 122.820 0.003 0.000 1.968 183 A HA -0.022 4.298 4.320 -0.000 0.000 0.217 183 A C 1.944 179.530 177.584 0.004 0.000 1.169 183 A CA 0.801 52.840 52.037 0.002 0.000 0.638 183 A CB -0.193 18.806 19.000 -0.002 0.000 0.812 183 A HN 0.174 nan 8.150 nan 0.000 0.446 184 L N -1.009 120.218 121.223 0.007 0.000 2.599 184 L HA 0.163 4.503 4.340 -0.000 0.000 0.230 184 L C 1.637 178.515 176.870 0.013 0.000 1.141 184 L CA 0.570 55.416 54.840 0.010 0.000 0.877 184 L CB -0.158 41.909 42.059 0.013 0.000 1.009 184 L HN 0.572 nan 8.230 nan 0.000 0.447 185 G N -0.116 108.692 108.800 0.012 0.000 2.141 185 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.242 185 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.242 185 G C 0.351 175.263 174.900 0.019 0.000 0.982 185 G CA -0.012 45.096 45.100 0.014 0.000 0.662 185 G HN 0.487 nan 8.290 nan 0.000 0.527 186 A N 0.171 123.003 122.820 0.020 0.000 2.409 186 A HA 0.607 4.927 4.320 -0.000 0.000 0.262 186 A C 0.469 178.066 177.584 0.022 0.000 1.113 186 A CA -0.012 52.039 52.037 0.023 0.000 0.790 186 A CB 0.321 19.335 19.000 0.024 0.000 1.046 186 A HN 0.494 nan 8.150 nan 0.000 0.496 187 E N 1.688 121.901 120.200 0.022 0.000 2.289 187 E HA 0.347 4.697 4.350 -0.000 0.000 0.278 187 E C -0.799 175.816 176.600 0.025 0.000 1.032 187 E CA 0.124 56.536 56.400 0.021 0.000 0.854 187 E CB 0.991 30.702 29.700 0.019 0.000 1.046 187 E HN 0.567 nan 8.360 nan 0.000 0.409 188 I N 2.761 123.347 120.570 0.027 0.000 2.412 188 I HA 0.259 4.429 4.170 -0.000 0.000 0.296 188 I C -0.502 175.637 176.117 0.037 0.000 0.987 188 I CA -0.986 60.335 61.300 0.034 0.000 1.180 188 I CB 1.669 39.690 38.000 0.035 0.000 1.340 188 I HN 0.187 nan 8.210 nan 0.000 0.455 189 V N 6.491 126.433 119.914 0.047 0.000 2.407 189 V HA 0.431 4.551 4.120 -0.000 0.000 0.291 189 V C -0.089 176.044 176.094 0.065 0.000 1.018 189 V CA -0.793 61.537 62.300 0.050 0.000 0.842 189 V CB 1.620 33.473 31.823 0.050 0.000 0.996 189 V HN 0.602 nan 8.190 nan 0.000 0.426 190 R N 2.794 123.327 120.500 0.055 0.000 2.312 190 R HA 0.565 4.905 4.340 -0.000 0.000 0.311 190 R C 0.143 176.477 176.300 0.057 0.000 1.004 190 R CA -0.317 55.818 56.100 0.057 0.000 0.902 190 R CB 1.765 32.090 30.300 0.042 0.000 1.073 190 R HN 0.839 nan 8.270 nan 0.000 0.457 191 T N -0.456 114.137 114.554 0.065 0.000 2.888 191 T HA 0.394 4.744 4.350 -0.000 0.000 0.284 191 T C -1.532 173.187 174.700 0.031 0.000 1.017 191 T CA -1.776 60.359 62.100 0.058 0.000 1.022 191 T CB 2.179 71.103 68.868 0.092 0.000 1.013 191 T HN 0.214 nan 8.240 nan 0.000 0.465 192 P HA 0.024 nan 4.420 nan 0.000 0.199 192 P C 1.226 178.526 177.300 -0.000 0.000 1.118 192 P CA 2.077 65.184 63.100 0.011 0.000 0.913 192 P CB -1.144 30.563 31.700 0.010 0.000 0.738 202 S N -1.187 114.602 115.700 0.149 0.000 2.431 202 S HA 0.002 4.472 4.470 -0.000 0.000 0.210 202 S C 1.935 176.666 174.600 0.217 0.000 1.013 202 S CA 1.683 59.955 58.200 0.120 0.000 0.920 202 S CB -0.983 62.250 63.200 0.055 0.000 0.882 202 S HN 1.184 nan 8.310 nan 0.000 0.567 203 H N 0.503 119.624 119.070 0.084 0.000 2.462 203 H HA 0.223 4.779 4.556 -0.000 0.000 0.292 203 H C 1.821 177.242 175.328 0.157 0.000 1.049 203 H CA 0.835 56.947 56.048 0.106 0.000 1.334 203 H CB -0.347 29.481 29.762 0.110 0.000 1.404 203 H HN 0.261 nan 8.280 nan 0.000 0.544 204 V N 1.475 121.515 119.914 0.210 0.000 2.427 204 V HA -0.148 3.972 4.120 -0.000 0.000 0.248 204 V C 2.821 179.094 176.094 0.298 0.000 1.051 204 V CA 1.694 64.122 62.300 0.213 0.000 1.048 204 V CB -0.796 31.215 31.823 0.313 0.000 0.666 204 V HN 0.750 nan 8.190 nan 0.000 0.456 205 G N 0.011 108.898 108.800 0.145 0.000 2.408 205 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.217 205 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.217 205 G C 1.611 176.585 174.900 0.123 0.000 1.150 205 G CA 1.176 46.305 45.100 0.048 0.000 0.776 205 G HN 0.405 nan 8.290 nan 0.000 0.542 206 V N 1.426 121.416 119.914 0.126 0.000 2.515 206 V HA -0.055 4.065 4.120 -0.000 0.000 0.250 206 V C 3.233 179.390 176.094 0.105 0.000 1.058 206 V CA 1.681 64.043 62.300 0.103 0.000 1.064 206 V CB -0.695 31.188 31.823 0.099 0.000 0.675 206 V HN 0.473 nan 8.190 nan 0.000 0.461 207 A N -0.354 122.546 122.820 0.133 0.000 1.845 207 A HA -0.241 4.079 4.320 -0.000 0.000 0.215 207 A C 2.115 179.721 177.584 0.036 0.000 1.195 207 A CA 1.817 53.890 52.037 0.060 0.000 0.616 207 A CB -0.864 18.174 19.000 0.064 0.000 0.832 207 A HN 0.635 nan 8.150 nan 0.000 0.443 208 W N 0.184 121.532 121.300 0.080 0.000 2.392 208 W HA -0.114 4.546 4.660 -0.000 0.000 0.279 208 W C 2.573 179.113 176.519 0.035 0.000 1.225 208 W CA 1.663 59.063 57.345 0.092 0.000 1.233 208 W CB -0.261 29.287 29.460 0.147 0.000 1.122 208 W HN 0.471 nan 8.180 nan 0.000 0.561 209 R N 0.566 121.177 120.500 0.185 0.000 2.062 209 R HA -0.162 4.178 4.340 -0.000 0.000 0.231 209 R C 2.357 178.687 176.300 0.051 0.000 1.136 209 R CA 1.370 57.530 56.100 0.100 0.000 0.948 209 R CB -0.806 29.533 30.300 0.066 0.000 0.845 209 R HN 0.162 nan 8.270 nan 0.000 0.430 210 L N 1.149 122.388 121.223 0.027 0.000 2.079 210 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 210 L C 2.767 179.613 176.870 -0.040 0.000 1.081 210 L CA 1.552 56.388 54.840 -0.007 0.000 0.752 210 L CB -0.457 41.594 42.059 -0.013 0.000 0.896 210 L HN 0.262 nan 8.230 nan 0.000 0.433 211 K N 0.259 120.613 120.400 -0.077 0.000 2.103 211 K HA -0.181 4.139 4.320 -0.000 0.000 0.207 211 K C 1.720 178.276 176.600 -0.073 0.000 1.048 211 K CA 1.515 57.724 56.287 -0.130 0.000 0.930 211 K CB 0.027 32.376 32.500 -0.251 0.000 0.716 211 K HN 0.362 nan 8.250 nan 0.000 0.444 212 N N 0.795 119.489 118.700 -0.011 0.000 2.457 212 N HA -0.078 4.662 4.740 -0.000 0.000 0.180 212 N C 0.837 176.346 175.510 -0.001 0.000 1.050 212 N CA 0.849 53.906 53.050 0.011 0.000 0.906 212 N CB 0.268 38.787 38.487 0.054 0.000 0.968 212 N HN 0.408 nan 8.380 nan 0.000 0.445 213 E N 0.123 120.320 120.200 -0.006 0.000 2.400 213 E HA 0.179 4.529 4.350 -0.000 0.000 0.195 213 E C 0.107 176.697 176.600 -0.017 0.000 1.012 213 E CA 0.256 56.653 56.400 -0.006 0.000 0.875 213 E CB 0.736 30.437 29.700 0.001 0.000 0.859 213 E HN 0.271 nan 8.360 nan 0.000 0.498 214 I N 2.473 123.023 120.570 -0.033 0.000 2.382 214 I HA 0.259 4.429 4.170 -0.000 0.000 0.286 214 I C -2.484 173.598 176.117 -0.058 0.000 1.002 214 I CA -2.711 58.566 61.300 -0.039 0.000 1.135 214 I CB 1.470 39.445 38.000 -0.041 0.000 1.288 214 I HN -0.298 nan 8.210 nan 0.000 0.448 215 P HA 0.077 nan 4.420 nan 0.000 0.269 215 P C -0.304 176.955 177.300 -0.069 0.000 1.209 215 P CA 0.097 63.167 63.100 -0.049 0.000 0.776 215 P CB 0.276 31.962 31.700 -0.023 0.000 0.876 216 N N -1.195 117.444 118.700 -0.102 0.000 2.754 216 N HA -0.136 4.604 4.740 -0.000 0.000 0.248 216 N C -0.713 174.645 175.510 -0.252 0.000 1.093 216 N CA 0.945 53.921 53.050 -0.123 0.000 0.699 216 N CB -1.722 36.768 38.487 0.005 0.000 1.016 216 N HN 0.286 nan 8.380 nan 0.000 0.552 217 S N 0.122 115.594 115.700 -0.381 0.000 2.578 217 S HA 0.517 4.987 4.470 -0.000 0.000 0.283 217 S C -0.255 173.930 174.600 -0.691 0.000 1.195 217 S CA -0.461 57.517 58.200 -0.371 0.000 1.050 217 S CB 1.611 64.680 63.200 -0.219 0.000 1.012 217 S HN 0.219 nan 8.310 nan 0.000 0.511 218 H N 1.154 120.145 119.070 -0.132 0.000 2.954 218 H HA 0.396 4.952 4.556 0.000 0.000 0.361 218 H C -1.132 174.072 175.328 -0.206 0.000 1.122 218 H CA -0.469 55.484 56.048 -0.158 0.000 1.217 218 H CB 1.193 30.866 29.762 -0.149 0.000 1.776 218 H HN 0.402 nan 8.280 nan 0.000 0.533 219 I N 4.000 124.474 120.570 -0.160 0.000 2.359 219 I HA 0.054 4.224 4.170 -0.000 0.000 0.284 219 I C 1.461 177.487 176.117 -0.152 0.000 1.018 219 I CA -0.242 60.899 61.300 -0.265 0.000 1.173 219 I CB 1.319 38.934 38.000 -0.641 0.000 1.326 219 I HN 0.441 nan 8.210 nan 0.000 0.462 220 L N 3.859 125.021 121.223 -0.102 0.000 1.989 220 L HA -0.123 4.217 4.340 -0.000 0.000 0.211 220 L C 0.509 177.353 176.870 -0.044 0.000 1.071 220 L CA 1.043 55.838 54.840 -0.075 0.000 0.749 220 L CB -0.245 41.763 42.059 -0.085 0.000 0.890 220 L HN 0.738 nan 8.230 nan 0.000 0.431 221 D N -0.062 120.321 120.400 -0.028 0.000 4.161 221 D HA -0.179 4.461 4.640 -0.000 0.000 0.246 221 D C 1.123 177.428 176.300 0.008 0.000 1.064 221 D CA 0.787 54.814 54.000 0.046 0.000 1.187 221 D CB -0.177 40.696 40.800 0.122 0.000 0.871 221 D HN 0.602 nan 8.370 nan 0.000 0.413 222 Q N 1.271 121.032 119.800 -0.065 0.000 2.291 222 Q HA -0.215 4.125 4.340 -0.000 0.000 0.206 222 Q C 1.238 177.084 176.000 -0.257 0.000 0.976 222 Q CA 1.233 56.920 55.803 -0.193 0.000 0.875 222 Q CB -0.302 28.252 28.738 -0.306 0.000 0.927 222 Q HN 0.706 nan 8.270 nan 0.000 0.450 223 Y N 0.663 120.944 120.300 -0.032 0.000 2.457 223 Y HA 0.090 4.640 4.550 -0.000 0.000 0.292 223 Y C 1.966 177.836 175.900 -0.050 0.000 1.125 223 Y CA 0.793 58.857 58.100 -0.059 0.000 1.254 223 Y CB 0.365 38.788 38.460 -0.061 0.000 1.012 223 Y HN 0.063 nan 8.280 nan 0.000 0.555 224 R N -1.458 119.086 120.500 0.074 0.000 2.435 224 R HA 0.083 4.423 4.340 -0.000 0.000 0.221 224 R C 0.145 176.442 176.300 -0.005 0.000 0.885 224 R CA -0.123 55.992 56.100 0.025 0.000 1.018 224 R CB 0.158 30.462 30.300 0.007 0.000 1.259 224 R HN -0.018 nan 8.270 nan 0.000 0.597 225 N N 1.941 120.631 118.700 -0.017 0.000 2.427 225 N HA 0.019 4.759 4.740 -0.000 0.000 0.269 225 N C 0.769 176.239 175.510 -0.066 0.000 1.235 225 N CA 0.142 53.170 53.050 -0.037 0.000 0.934 225 N CB 1.429 39.889 38.487 -0.045 0.000 1.121 225 N HN 0.167 nan 8.380 nan 0.000 0.480 226 A N 3.320 126.095 122.820 -0.075 0.000 2.042 226 A HA -0.185 4.135 4.320 -0.000 0.000 0.222 226 A C 2.168 179.657 177.584 -0.158 0.000 1.167 226 A CA 1.768 53.722 52.037 -0.140 0.000 0.649 226 A CB -0.405 18.483 19.000 -0.187 0.000 0.809 226 A HN 0.712 nan 8.150 nan 0.000 0.457 227 S N 0.256 115.885 115.700 -0.119 0.000 2.419 227 S HA -0.207 4.263 4.470 -0.000 0.000 0.235 227 S C 1.953 176.479 174.600 -0.123 0.000 1.019 227 S CA 1.266 59.397 58.200 -0.114 0.000 0.982 227 S CB -0.468 62.679 63.200 -0.089 0.000 0.789 227 S HN 0.815 nan 8.310 nan 0.000 0.490 228 N N 2.259 120.894 118.700 -0.108 0.000 2.047 228 N HA -0.044 4.696 4.740 -0.000 0.000 0.193 228 N C -0.932 174.544 175.510 -0.056 0.000 1.055 228 N CA 1.553 54.547 53.050 -0.093 0.000 0.847 228 N CB -1.209 37.233 38.487 -0.075 0.000 1.038 228 N HN 0.209 nan 8.380 nan 0.000 0.427 229 P HA -0.097 nan 4.420 nan 0.000 0.220 229 P C 1.762 179.050 177.300 -0.020 0.000 1.148 229 P CA 0.984 64.086 63.100 0.003 0.000 0.803 229 P CB -0.013 31.638 31.700 -0.081 0.000 0.782 230 L N -0.396 120.771 121.223 -0.093 0.000 2.056 230 L HA -0.129 4.211 4.340 -0.000 0.000 0.207 230 L C 2.856 179.720 176.870 -0.011 0.000 1.078 230 L CA 1.451 56.260 54.840 -0.051 0.000 0.749 230 L CB -1.201 40.773 42.059 -0.142 0.000 0.901 230 L HN -0.048 nan 8.230 nan 0.000 0.433 231 A N -0.417 122.324 122.820 -0.131 0.000 1.892 231 A HA -0.272 4.048 4.320 -0.000 0.000 0.218 231 A C 2.103 179.562 177.584 -0.208 0.000 1.188 231 A CA 1.831 53.737 52.037 -0.219 0.000 0.631 231 A CB -0.858 17.913 19.000 -0.382 0.000 0.822 231 A HN 0.454 nan 8.150 nan 0.000 0.447 232 H N -3.030 116.040 119.070 -0.001 0.000 2.457 232 H HA -0.098 4.458 4.556 -0.000 0.000 0.294 232 H C 1.893 177.238 175.328 0.029 0.000 1.064 232 H CA 1.690 57.736 56.048 -0.002 0.000 1.330 232 H CB -0.413 29.336 29.762 -0.021 0.000 1.395 232 H HN 0.749 nan 8.280 nan 0.000 0.541 233 Y N 1.783 122.091 120.300 0.014 0.000 2.337 233 Y HA -0.091 4.459 4.550 -0.000 0.000 0.293 233 Y C 1.504 177.389 175.900 -0.025 0.000 1.123 233 Y CA 1.043 59.127 58.100 -0.027 0.000 1.201 233 Y CB 0.266 38.691 38.460 -0.057 0.000 1.011 233 Y HN -0.019 nan 8.280 nan 0.000 0.545 234 D N -1.186 119.247 120.400 0.055 0.000 2.183 234 D HA -0.061 4.579 4.640 -0.000 0.000 0.205 234 D C 2.040 178.295 176.300 -0.074 0.000 0.962 234 D CA 1.937 55.918 54.000 -0.032 0.000 0.849 234 D CB -0.078 40.754 40.800 0.053 0.000 0.978 234 D HN 0.531 nan 8.370 nan 0.000 0.488 235 T N -2.971 111.551 114.554 -0.053 0.000 3.205 235 T HA 0.012 4.362 4.350 -0.000 0.000 0.238 235 T C 2.002 176.683 174.700 -0.032 0.000 0.974 235 T CA 0.859 62.928 62.100 -0.051 0.000 1.246 235 T CB -0.587 68.250 68.868 -0.052 0.000 1.007 235 T HN -0.128 nan 8.240 nan 0.000 0.414 236 T N 2.984 117.545 114.554 0.012 0.000 2.635 236 T HA -0.037 4.313 4.350 -0.000 0.000 0.267 236 T C 2.399 177.101 174.700 0.003 0.000 1.040 236 T CA 1.801 63.931 62.100 0.050 0.000 1.156 236 T CB -1.077 67.908 68.868 0.195 0.000 0.863 236 T HN 0.593 nan 8.240 nan 0.000 0.430 237 A N 1.982 124.797 122.820 -0.008 0.000 1.883 237 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 237 A C 2.196 179.733 177.584 -0.079 0.000 1.186 237 A CA 1.950 53.957 52.037 -0.051 0.000 0.624 237 A CB -0.836 18.119 19.000 -0.076 0.000 0.822 237 A HN 0.370 nan 8.150 nan 0.000 0.444 238 D N -0.430 119.908 120.400 -0.103 0.000 2.117 238 D HA -0.115 4.525 4.640 -0.000 0.000 0.197 238 D C 2.028 178.286 176.300 -0.071 0.000 0.987 238 D CA 1.435 55.373 54.000 -0.103 0.000 0.829 238 D CB -0.338 40.392 40.800 -0.117 0.000 0.961 238 D HN 0.657 nan 8.370 nan 0.000 0.460 239 E N 0.217 120.383 120.200 -0.057 0.000 2.051 239 E HA -0.141 4.209 4.350 -0.000 0.000 0.192 239 E C 2.403 178.975 176.600 -0.047 0.000 0.991 239 E CA 0.519 56.890 56.400 -0.048 0.000 0.799 239 E CB -0.063 29.612 29.700 -0.041 0.000 0.748 239 E HN 0.311 nan 8.360 nan 0.000 0.449 240 I N 1.134 121.678 120.570 -0.044 0.000 2.118 240 I HA -0.339 3.831 4.170 -0.000 0.000 0.241 240 I C 2.445 178.536 176.117 -0.044 0.000 1.070 240 I CA 1.282 62.557 61.300 -0.042 0.000 1.327 240 I CB -0.350 37.625 38.000 -0.041 0.000 1.034 240 I HN 0.132 nan 8.210 nan 0.000 0.405 241 L N -0.024 121.170 121.223 -0.049 0.000 2.046 241 L HA -0.256 4.084 4.340 -0.000 0.000 0.208 241 L C 2.690 179.534 176.870 -0.043 0.000 1.077 241 L CA 1.410 56.223 54.840 -0.046 0.000 0.747 241 L CB -0.648 41.379 42.059 -0.054 0.000 0.896 241 L HN 0.290 nan 8.230 nan 0.000 0.432 242 Q N 0.480 120.253 119.800 -0.046 0.000 2.096 242 Q HA -0.264 4.076 4.340 -0.000 0.000 0.204 242 Q C 2.128 178.105 176.000 -0.039 0.000 0.982 242 Q CA 1.797 57.575 55.803 -0.042 0.000 0.850 242 Q CB -0.165 28.546 28.738 -0.045 0.000 0.901 242 Q HN 0.470 nan 8.270 nan 0.000 0.422 243 Q N -1.610 118.166 119.800 -0.041 0.000 2.369 243 Q HA -0.021 4.319 4.340 -0.000 0.000 0.206 243 Q C 1.284 177.263 176.000 -0.034 0.000 0.963 243 Q CA 1.011 56.790 55.803 -0.039 0.000 0.894 243 Q CB 0.238 28.949 28.738 -0.044 0.000 0.965 243 Q HN 0.424 nan 8.270 nan 0.000 0.475 244 C N 0.527 119.808 119.300 -0.033 0.000 3.038 244 C HA 0.108 4.568 4.460 -0.000 0.000 0.279 244 C C -0.088 174.886 174.990 -0.026 0.000 1.276 244 C CA -0.582 58.419 59.018 -0.028 0.000 1.697 244 C CB -0.250 27.473 27.740 -0.028 0.000 2.032 244 C HN 0.497 nan 8.230 nan 0.000 0.636 245 D N 0.489 120.872 120.400 -0.027 0.000 2.837 245 D HA -0.180 4.460 4.640 -0.000 0.000 0.230 245 D C 1.339 177.625 176.300 -0.023 0.000 1.152 245 D CA 1.457 55.443 54.000 -0.025 0.000 0.736 245 D CB -1.338 39.450 40.800 -0.021 0.000 1.084 245 D HN 0.789 nan 8.370 nan 0.000 0.429 246 G N -0.270 108.514 108.800 -0.026 0.000 2.184 246 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.264 246 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.264 246 G C 0.205 175.093 174.900 -0.020 0.000 0.975 246 G CA 0.870 45.955 45.100 -0.025 0.000 0.642 246 G HN 0.464 nan 8.290 nan 0.000 0.536 247 K N 0.045 120.433 120.400 -0.020 0.000 2.263 247 K HA 0.795 5.115 4.320 -0.000 0.000 0.272 247 K C -0.341 176.247 176.600 -0.019 0.000 1.033 247 K CA -0.483 55.794 56.287 -0.017 0.000 0.884 247 K CB 2.106 34.597 32.500 -0.015 0.000 1.107 247 K HN 0.286 nan 8.250 nan 0.000 0.460 248 L N 1.885 123.097 121.223 -0.018 0.000 2.612 248 L HA 0.302 4.642 4.340 -0.000 0.000 0.256 248 L C -1.052 175.807 176.870 -0.019 0.000 0.949 248 L CA -0.293 54.534 54.840 -0.021 0.000 0.867 248 L CB 2.217 44.260 42.059 -0.026 0.000 1.417 248 L HN 0.683 nan 8.230 nan 0.000 0.414 249 D N 3.648 124.035 120.400 -0.021 0.000 2.498 249 D HA 0.232 4.872 4.640 -0.000 0.000 0.223 249 D C -0.274 176.012 176.300 -0.023 0.000 1.125 249 D CA 0.324 54.313 54.000 -0.018 0.000 0.835 249 D CB 1.765 42.557 40.800 -0.014 0.000 1.086 249 D HN 0.377 nan 8.370 nan 0.000 0.510 250 M N 1.273 120.853 119.600 -0.033 0.000 2.426 250 M HA 0.333 4.813 4.480 -0.000 0.000 0.289 250 M C -2.462 173.802 176.300 -0.059 0.000 1.168 250 M CA -0.736 54.537 55.300 -0.045 0.000 0.933 250 M CB 2.898 35.469 32.600 -0.048 0.000 1.750 250 M HN -0.116 nan 8.290 nan 0.000 0.494 251 L N 4.743 125.923 121.223 -0.072 0.000 2.406 251 L HA 0.782 5.122 4.340 -0.000 0.000 0.272 251 L C -1.935 174.865 176.870 -0.116 0.000 0.980 251 L CA -0.400 54.388 54.840 -0.087 0.000 0.831 251 L CB 2.116 44.125 42.059 -0.083 0.000 1.253 251 L HN 0.515 nan 8.230 nan 0.000 0.406 252 V N 4.702 124.540 119.914 -0.126 0.000 2.409 252 V HA 0.938 5.058 4.120 -0.000 0.000 0.291 252 V C -0.067 175.937 176.094 -0.149 0.000 1.020 252 V CA -0.088 62.118 62.300 -0.156 0.000 0.848 252 V CB 1.207 32.921 31.823 -0.181 0.000 0.990 252 V HN 0.954 nan 8.190 nan 0.000 0.430 253 A N 3.565 126.286 122.820 -0.165 0.000 2.486 253 A HA 0.835 5.155 4.320 -0.000 0.000 0.300 253 A C -0.118 177.381 177.584 -0.142 0.000 1.048 253 A CA -0.472 51.476 52.037 -0.149 0.000 0.696 253 A CB 1.891 20.796 19.000 -0.159 0.000 1.278 253 A HN 0.965 nan 8.150 nan 0.000 0.405 254 S N 0.590 116.225 115.700 -0.108 0.000 2.601 254 S HA 0.652 5.122 4.470 -0.000 0.000 0.271 254 S C -0.145 174.432 174.600 -0.038 0.000 1.305 254 S CA -0.478 57.679 58.200 -0.071 0.000 1.022 254 S CB 1.120 64.275 63.200 -0.076 0.000 0.940 254 S HN 1.064 nan 8.310 nan 0.000 0.525 255 V N 2.275 122.212 119.914 0.038 0.000 2.495 255 V HA 0.717 4.837 4.120 -0.000 0.000 0.298 255 V C 0.935 177.097 176.094 0.113 0.000 1.031 255 V CA -0.099 62.252 62.300 0.086 0.000 0.871 255 V CB 1.133 33.089 31.823 0.222 0.000 0.988 255 V HN 1.138 nan 8.190 nan 0.000 0.432 256 G N 2.260 111.106 108.800 0.077 0.000 2.485 256 G HA2 0.070 4.030 3.960 -0.000 0.000 0.192 256 G HA3 0.070 4.030 3.960 -0.000 0.000 0.192 256 G C 1.232 176.159 174.900 0.046 0.000 1.368 256 G CA 0.941 46.096 45.100 0.092 0.000 0.685 256 G HN 0.679 nan 8.290 nan 0.000 0.608 257 T N -2.478 112.039 114.554 -0.061 0.000 3.035 257 T HA 0.380 4.730 4.350 -0.000 0.000 0.259 257 T C 1.938 176.624 174.700 -0.023 0.000 1.078 257 T CA 1.290 63.303 62.100 -0.145 0.000 1.132 257 T CB 0.291 68.951 68.868 -0.347 0.000 0.900 257 T HN 1.698 nan 8.240 nan 0.000 0.480 258 G N 0.250 109.045 108.800 -0.008 0.000 2.176 258 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.232 258 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.232 258 G C 1.154 176.033 174.900 -0.034 0.000 0.986 258 G CA 0.125 45.233 45.100 0.014 0.000 0.643 258 G HN 0.867 nan 8.290 nan 0.000 0.522 259 G N 0.404 109.179 108.800 -0.042 0.000 2.545 259 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.217 259 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.217 259 G C 1.736 176.609 174.900 -0.046 0.000 1.218 259 G CA 2.594 47.701 45.100 0.010 0.000 0.787 259 G HN 0.749 nan 8.290 nan 0.000 0.571 260 T N 0.992 115.360 114.554 -0.310 0.000 2.580 260 T HA -0.194 4.156 4.350 -0.000 0.000 0.265 260 T C 2.285 176.801 174.700 -0.307 0.000 1.063 260 T CA 1.349 63.045 62.100 -0.672 0.000 1.170 260 T CB -0.312 68.205 68.868 -0.584 0.000 0.863 260 T HN 0.220 nan 8.240 nan 0.000 0.418 261 I N 0.535 120.979 120.570 -0.210 0.000 2.286 261 I HA -0.212 3.958 4.170 -0.000 0.000 0.248 261 I C 2.316 178.353 176.117 -0.134 0.000 1.115 261 I CA 1.302 62.499 61.300 -0.170 0.000 1.392 261 I CB -0.189 37.697 38.000 -0.191 0.000 1.065 261 I HN 0.286 nan 8.210 nan 0.000 0.418 262 T N 0.121 114.608 114.554 -0.111 0.000 2.812 262 T HA -0.051 4.299 4.350 -0.000 0.000 0.264 262 T C 1.666 176.292 174.700 -0.124 0.000 1.042 262 T CA 1.203 63.232 62.100 -0.119 0.000 1.140 262 T CB -0.631 68.174 68.868 -0.105 0.000 0.870 262 T HN 0.589 nan 8.240 nan 0.000 0.445 263 G N 1.493 110.262 108.800 -0.053 0.000 2.433 263 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.216 263 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.216 263 G C 1.518 176.467 174.900 0.082 0.000 1.186 263 G CA 0.509 45.637 45.100 0.047 0.000 0.779 263 G HN 0.481 nan 8.290 nan 0.000 0.543 264 I N 1.459 122.038 120.570 0.016 0.000 2.226 264 I HA -0.139 4.031 4.170 -0.000 0.000 0.245 264 I C 3.286 179.392 176.117 -0.017 0.000 1.100 264 I CA 0.910 62.205 61.300 -0.008 0.000 1.374 264 I CB -0.234 37.732 38.000 -0.056 0.000 1.057 264 I HN 0.242 nan 8.210 nan 0.000 0.413 265 A N 0.901 123.690 122.820 -0.051 0.000 1.902 265 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 265 A C 2.417 179.991 177.584 -0.016 0.000 1.181 265 A CA 1.451 53.459 52.037 -0.049 0.000 0.623 265 A CB -0.549 18.402 19.000 -0.083 0.000 0.818 265 A HN 0.303 nan 8.150 nan 0.000 0.443 266 R N -0.977 119.476 120.500 -0.079 0.000 2.115 266 R HA -0.108 4.232 4.340 -0.000 0.000 0.230 266 R C 2.179 178.611 176.300 0.219 0.000 1.111 266 R CA 1.505 57.530 56.100 -0.125 0.000 0.976 266 R CB -0.117 29.786 30.300 -0.662 0.000 0.870 266 R HN 0.400 nan 8.270 nan 0.000 0.445 267 K N 0.549 121.089 120.400 0.235 0.000 2.167 267 K HA -0.049 4.271 4.320 -0.000 0.000 0.203 267 K C 1.642 178.261 176.600 0.032 0.000 1.052 267 K CA 0.943 57.273 56.287 0.071 0.000 0.956 267 K CB -0.090 32.283 32.500 -0.211 0.000 0.735 267 K HN -0.030 nan 8.250 nan 0.000 0.451 268 L N 1.245 122.488 121.223 0.033 0.000 2.044 268 L HA 0.038 4.378 4.340 -0.000 0.000 0.205 268 L C 1.849 178.750 176.870 0.053 0.000 1.075 268 L CA 1.682 56.533 54.840 0.018 0.000 0.747 268 L CB -0.527 41.530 42.059 -0.003 0.000 0.903 268 L HN 0.108 nan 8.230 nan 0.000 0.435 269 K N -0.457 120.000 120.400 0.094 0.000 2.280 269 K HA -0.173 4.147 4.320 -0.000 0.000 0.202 269 K C 1.795 178.477 176.600 0.135 0.000 1.047 269 K CA 1.138 57.498 56.287 0.121 0.000 0.942 269 K CB 0.037 32.646 32.500 0.181 0.000 0.739 269 K HN 0.501 nan 8.250 nan 0.000 0.457 270 E N 0.281 120.580 120.200 0.165 0.000 2.060 270 E HA -0.078 4.272 4.350 -0.000 0.000 0.189 270 E C 1.887 178.529 176.600 0.070 0.000 0.974 270 E CA 0.675 57.163 56.400 0.147 0.000 0.808 270 E CB 0.231 30.061 29.700 0.216 0.000 0.768 270 E HN 0.100 nan 8.360 nan 0.000 0.453 271 K N 0.283 120.708 120.400 0.041 0.000 2.099 271 K HA 0.051 4.371 4.320 -0.000 0.000 0.203 271 K C 1.146 177.750 176.600 0.007 0.000 1.047 271 K CA 0.329 56.621 56.287 0.008 0.000 0.963 271 K CB -0.263 32.224 32.500 -0.021 0.000 0.759 271 K HN 0.085 nan 8.250 nan 0.000 0.451 272 C N 5.224 124.530 119.300 0.010 0.000 2.288 272 C HA 0.342 4.802 4.460 -0.000 0.000 0.328 272 C C -1.245 173.754 174.990 0.016 0.000 1.071 272 C CA -2.246 56.775 59.018 0.006 0.000 1.594 272 C CB -0.059 27.678 27.740 -0.005 0.000 1.700 272 C HN 0.232 nan 8.230 nan 0.000 0.436 273 P HA -0.090 nan 4.420 nan 0.000 0.215 273 P C 1.475 178.786 177.300 0.018 0.000 1.157 273 P CA 2.134 65.249 63.100 0.025 0.000 0.874 273 P CB -0.056 31.656 31.700 0.020 0.000 0.790 274 G N -0.846 107.960 108.800 0.010 0.000 2.807 274 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.207 274 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.207 274 G C 0.363 175.264 174.900 0.003 0.000 1.151 274 G CA -0.204 44.900 45.100 0.006 0.000 0.800 274 G HN 0.303 nan 8.290 nan 0.000 0.523 275 C N 1.286 120.587 119.300 0.002 0.000 2.499 275 C HA 0.397 4.857 4.460 -0.000 0.000 0.386 275 C C 0.912 175.897 174.990 -0.008 0.000 1.293 275 C CA -0.939 58.075 59.018 -0.006 0.000 1.884 275 C CB -0.241 27.493 27.740 -0.010 0.000 2.509 275 C HN 0.376 nan 8.230 nan 0.000 0.566 276 R N 3.598 124.089 120.500 -0.015 0.000 2.265 276 R HA 0.441 4.781 4.340 -0.000 0.000 0.314 276 R C -0.450 175.825 176.300 -0.042 0.000 1.053 276 R CA -0.408 55.681 56.100 -0.019 0.000 0.931 276 R CB 0.623 30.917 30.300 -0.010 0.000 1.024 276 R HN 0.549 nan 8.270 nan 0.000 0.457 277 I N 5.329 125.866 120.570 -0.055 0.000 2.331 277 I HA 0.292 4.462 4.170 -0.000 0.000 0.292 277 I C 0.119 176.152 176.117 -0.140 0.000 0.998 277 I CA -0.603 60.636 61.300 -0.101 0.000 1.267 277 I CB 1.188 39.122 38.000 -0.110 0.000 1.386 277 I HN 0.412 nan 8.210 nan 0.000 0.476 278 I N 5.282 125.753 120.570 -0.165 0.000 2.436 278 I HA 0.455 4.625 4.170 -0.000 0.000 0.289 278 I C 0.580 176.521 176.117 -0.293 0.000 1.010 278 I CA -0.422 60.777 61.300 -0.168 0.000 1.098 278 I CB 1.539 39.486 38.000 -0.088 0.000 1.266 278 I HN 0.552 nan 8.210 nan 0.000 0.434 279 G N 5.312 113.815 108.800 -0.496 0.000 2.379 279 G HA2 0.561 4.521 3.960 -0.000 0.000 0.327 279 G HA3 0.561 4.521 3.960 -0.000 0.000 0.327 279 G C -0.915 173.878 174.900 -0.179 0.000 1.145 279 G CA -0.345 44.349 45.100 -0.676 0.000 0.905 279 G HN 0.313 nan 8.290 nan 0.000 0.466 280 V N 2.719 122.605 119.914 -0.047 0.000 2.347 280 V HA 0.313 4.433 4.120 -0.000 0.000 0.280 280 V C -0.781 175.418 176.094 0.176 0.000 1.021 280 V CA -0.544 61.805 62.300 0.081 0.000 0.847 280 V CB 1.368 33.157 31.823 -0.056 0.000 0.990 280 V HN 0.776 nan 8.190 nan 0.000 0.444 281 D N 6.938 127.489 120.400 0.252 0.000 2.375 281 D HA 0.527 5.167 4.640 -0.000 0.000 0.247 281 D C -2.684 173.614 176.300 -0.004 0.000 1.061 281 D CA -1.793 52.307 54.000 0.166 0.000 0.834 281 D CB 3.053 43.967 40.800 0.190 0.000 1.247 281 D HN 0.259 nan 8.370 nan 0.000 0.489 282 P HA 0.168 nan 4.420 nan 0.000 0.284 282 P C -0.686 176.504 177.300 -0.184 0.000 1.253 282 P CA -0.394 62.525 63.100 -0.302 0.000 0.800 282 P CB 0.838 32.093 31.700 -0.742 0.000 0.961 283 E N 1.198 121.339 120.200 -0.098 0.000 2.480 283 E HA 0.243 4.593 4.350 -0.000 0.000 0.258 283 E C 1.105 177.794 176.600 0.148 0.000 0.984 283 E CA 0.914 57.324 56.400 0.016 0.000 0.930 283 E CB -0.341 29.378 29.700 0.032 0.000 0.936 283 E HN 0.834 nan 8.360 nan 0.000 0.466 284 G N 2.280 111.169 108.800 0.149 0.000 2.192 284 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.193 284 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.193 284 G C 0.165 175.200 174.900 0.224 0.000 0.999 284 G CA 0.057 45.286 45.100 0.214 0.000 0.659 284 G HN 0.538 nan 8.290 nan 0.000 0.503 285 S N -0.602 115.196 115.700 0.164 0.000 2.648 285 S HA 0.758 5.228 4.470 -0.000 0.000 0.305 285 S C 1.232 175.833 174.600 0.000 0.000 1.094 285 S CA -0.207 58.063 58.200 0.118 0.000 0.983 285 S CB 1.253 64.531 63.200 0.131 0.000 1.101 285 S HN 1.044 nan 8.310 nan 0.000 0.514 286 I N 1.405 121.956 120.570 -0.031 0.000 4.082 286 I HA 0.300 4.470 4.170 -0.000 0.000 0.337 286 I C 1.045 177.065 176.117 -0.161 0.000 1.352 286 I CA -0.034 61.210 61.300 -0.095 0.000 1.097 286 I CB -0.078 37.866 38.000 -0.092 0.000 1.048 286 I HN 0.473 nan 8.210 nan 0.000 0.393 287 L N 2.152 123.279 121.223 -0.160 0.000 2.012 287 L HA -0.017 4.323 4.340 -0.000 0.000 0.210 287 L C 2.044 178.370 176.870 -0.908 0.000 1.073 287 L CA 1.027 55.675 54.840 -0.319 0.000 0.748 287 L CB -0.778 41.211 42.059 -0.117 0.000 0.891 287 L HN 0.418 nan 8.230 nan 0.000 0.431 288 A N 0.592 122.792 122.820 -1.033 0.000 2.492 288 A HA 0.130 4.450 4.320 -0.000 0.000 0.236 288 A C 0.084 177.044 177.584 -1.040 0.000 1.078 288 A CA 0.340 51.447 52.037 -1.549 0.000 0.773 288 A CB 0.077 18.732 19.000 -0.575 0.000 1.023 288 A HN 0.393 nan 8.150 nan 0.000 0.504 289 E N 0.736 120.319 120.200 -1.027 0.000 2.340 289 E HA 0.444 4.794 4.350 -0.000 0.000 0.273 289 E C -2.692 173.814 176.600 -0.158 0.000 0.891 289 E CA -1.806 54.356 56.400 -0.395 0.000 0.757 289 E CB 1.641 31.215 29.700 -0.210 0.000 1.231 289 E HN 0.463 nan 8.360 nan 0.000 0.439 290 P HA 0.030 nan 4.420 nan 0.000 0.286 290 P C 0.692 177.921 177.300 -0.118 0.000 1.293 290 P CA -0.376 62.670 63.100 -0.089 0.000 0.770 290 P CB 0.679 32.350 31.700 -0.049 0.000 1.206 291 E N 0.379 120.525 120.200 -0.090 0.000 2.049 291 E HA -0.239 4.111 4.350 -0.000 0.000 0.198 291 E C 1.661 178.214 176.600 -0.079 0.000 1.007 291 E CA 1.755 58.103 56.400 -0.086 0.000 0.809 291 E CB -0.546 29.119 29.700 -0.059 0.000 0.749 291 E HN 0.455 nan 8.360 nan 0.000 0.450 292 E N 0.994 121.157 120.200 -0.062 0.000 2.136 292 E HA -0.216 4.134 4.350 -0.000 0.000 0.208 292 E C 2.100 178.664 176.600 -0.059 0.000 1.035 292 E CA 0.907 57.276 56.400 -0.052 0.000 0.838 292 E CB -0.394 29.279 29.700 -0.044 0.000 0.748 292 E HN 0.143 nan 8.360 nan 0.000 0.459 293 L N 0.894 122.071 121.223 -0.076 0.000 2.151 293 L HA -0.209 4.131 4.340 -0.000 0.000 0.215 293 L C 1.063 177.890 176.870 -0.071 0.000 1.084 293 L CA 1.629 56.422 54.840 -0.079 0.000 0.764 293 L CB -1.057 40.937 42.059 -0.108 0.000 0.891 293 L HN 0.271 nan 8.230 nan 0.000 0.435 294 N N 0.194 118.845 118.700 -0.083 0.000 2.295 294 N HA 0.020 4.760 4.740 -0.000 0.000 0.221 294 N C 0.142 175.624 175.510 -0.046 0.000 1.129 294 N CA 0.064 53.073 53.050 -0.068 0.000 0.836 294 N CB 0.243 38.674 38.487 -0.092 0.000 1.040 294 N HN 0.506 nan 8.380 nan 0.000 0.494 295 Q N 0.901 120.678 119.800 -0.038 0.000 2.381 295 Q HA 0.230 4.570 4.340 -0.000 0.000 0.243 295 Q C -0.384 175.606 176.000 -0.016 0.000 1.154 295 Q CA 0.447 56.234 55.803 -0.027 0.000 0.899 295 Q CB 0.352 29.075 28.738 -0.025 0.000 1.396 295 Q HN 0.034 nan 8.270 nan 0.000 0.485 296 T N 0.264 114.810 114.554 -0.014 0.000 2.722 296 T HA 0.099 4.448 4.350 -0.000 0.000 0.314 296 T C 0.140 174.836 174.700 -0.006 0.000 1.675 296 T CA -0.756 61.342 62.100 -0.003 0.000 1.003 296 T CB 1.378 70.253 68.868 0.012 0.000 1.602 296 T HN 0.365 nan 8.240 nan 0.000 0.496 297 E N 0.143 120.342 120.200 -0.001 0.000 2.415 297 E HA 0.066 4.416 4.350 -0.000 0.000 0.197 297 E C 0.123 176.722 176.600 -0.002 0.000 1.007 297 E CA 0.207 56.602 56.400 -0.008 0.000 0.890 297 E CB 0.387 30.083 29.700 -0.008 0.000 0.891 297 E HN 0.415 nan 8.360 nan 0.000 0.496 298 Q N 0.483 120.294 119.800 0.018 0.000 2.269 298 Q HA -0.028 4.312 4.340 -0.000 0.000 0.300 298 Q C 0.620 176.634 176.000 0.023 0.000 1.070 298 Q CA 0.689 56.515 55.803 0.038 0.000 0.957 298 Q CB 1.003 29.792 28.738 0.085 0.000 1.131 298 Q HN -0.050 nan 8.270 nan 0.000 0.377 299 T N 0.609 115.154 114.554 -0.015 0.000 2.958 299 T HA 0.064 4.414 4.350 -0.000 0.000 0.256 299 T C 0.091 174.699 174.700 -0.154 0.000 0.983 299 T CA 0.591 62.654 62.100 -0.063 0.000 0.924 299 T CB 0.605 69.426 68.868 -0.079 0.000 1.136 299 T HN 0.746 nan 8.240 nan 0.000 0.506 300 T N 0.756 115.223 114.554 -0.144 0.000 2.887 300 T HA 0.765 5.115 4.350 -0.000 0.000 0.288 300 T C -1.192 173.419 174.700 -0.147 0.000 1.021 300 T CA -0.773 61.157 62.100 -0.282 0.000 1.000 300 T CB 1.915 70.699 68.868 -0.139 0.000 1.034 300 T HN 0.248 nan 8.240 nan 0.000 0.467 301 Y N -0.989 119.384 120.300 0.121 0.000 2.670 301 Y HA 0.681 5.231 4.550 0.000 0.000 0.334 301 Y C 0.441 176.484 175.900 0.238 0.000 1.185 301 Y CA -1.469 56.730 58.100 0.164 0.000 1.053 301 Y CB 0.645 39.168 38.460 0.105 0.000 1.298 301 Y HN 0.453 nan 8.280 nan 0.000 0.459 302 E N 0.547 121.101 120.200 0.591 0.000 2.318 302 E HA 0.084 4.434 4.350 -0.000 0.000 0.193 302 E C 0.384 177.372 176.600 0.646 0.000 0.998 302 E CA 0.581 57.387 56.400 0.676 0.000 0.859 302 E CB 0.302 30.614 29.700 1.021 0.000 0.812 302 E HN 0.520 nan 8.360 nan 0.000 0.492 303 V N 1.177 121.338 119.914 0.412 0.000 2.585 303 V HA 0.106 4.226 4.120 -0.000 0.000 0.296 303 V C 0.277 176.559 176.094 0.314 0.000 1.035 303 V CA -0.383 62.022 62.300 0.175 0.000 1.084 303 V CB 0.260 31.950 31.823 -0.222 0.000 0.953 303 V HN -0.062 nan 8.190 nan 0.000 0.483 304 E N 3.207 123.597 120.200 0.317 0.000 2.277 304 E HA 0.600 4.950 4.350 -0.000 0.000 0.274 304 E C 1.091 177.849 176.600 0.264 0.000 1.022 304 E CA -0.172 56.434 56.400 0.342 0.000 0.853 304 E CB 1.447 31.396 29.700 0.415 0.000 1.086 304 E HN 1.188 nan 8.360 nan 0.000 0.397 305 G N 1.777 110.732 108.800 0.258 0.000 2.199 305 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.254 305 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.254 305 G C 0.238 175.239 174.900 0.168 0.000 0.982 305 G CA 0.474 45.693 45.100 0.198 0.000 0.632 305 G HN 0.563 nan 8.290 nan 0.000 0.529 306 I N -2.673 118.001 120.570 0.173 0.000 2.892 306 I HA 0.849 5.019 4.170 -0.000 0.000 0.306 306 I C 0.701 176.934 176.117 0.195 0.000 1.078 306 I CA -0.768 60.607 61.300 0.124 0.000 1.032 306 I CB 2.068 40.071 38.000 0.004 0.000 1.229 306 I HN 1.663 nan 8.210 nan 0.000 0.435 307 G N 1.482 110.401 108.800 0.199 0.000 2.781 307 G HA2 0.021 3.981 3.960 -0.000 0.000 0.683 307 G HA3 0.021 3.981 3.960 -0.000 0.000 0.683 307 G C -1.595 173.585 174.900 0.466 0.000 1.390 307 G CA -0.208 45.059 45.100 0.278 0.000 0.850 307 G HN 1.311 nan 8.290 nan 0.000 0.557 308 Y N -0.508 119.909 120.300 0.195 0.000 2.717 308 Y HA 0.413 4.963 4.550 -0.000 0.000 0.345 308 Y C -0.009 175.908 175.900 0.028 0.000 1.187 308 Y CA -0.112 58.076 58.100 0.148 0.000 1.128 308 Y CB 0.932 39.507 38.460 0.190 0.000 1.360 308 Y HN 0.769 nan 8.280 nan 0.000 0.467 309 D N 0.938 121.105 120.400 -0.387 0.000 2.342 309 D HA 0.264 4.904 4.640 -0.000 0.000 0.221 309 D C -0.691 175.144 176.300 -0.776 0.000 1.101 309 D CA 0.463 54.141 54.000 -0.537 0.000 0.837 309 D CB 0.047 40.439 40.800 -0.681 0.000 0.938 309 D HN 0.135 nan 8.370 nan 0.000 0.508 310 F N -0.096 119.824 119.950 -0.049 0.000 2.601 310 F HA 0.408 4.935 4.527 -0.000 0.000 0.309 310 F C -0.284 175.680 175.800 0.273 0.000 1.089 310 F CA -1.448 56.608 58.000 0.093 0.000 0.940 310 F CB 1.860 40.899 39.000 0.064 0.000 1.273 310 F HN -0.296 nan 8.300 nan 0.000 0.450 311 I N 4.221 125.008 120.570 0.361 0.000 2.294 311 I HA 0.210 4.380 4.170 -0.000 0.000 0.295 311 I C -2.286 173.972 176.117 0.234 0.000 1.098 311 I CA -1.705 59.743 61.300 0.246 0.000 1.277 311 I CB 0.356 38.444 38.000 0.146 0.000 1.434 311 I HN 0.149 nan 8.210 nan 0.000 0.498 312 P HA -0.081 nan 4.420 nan 0.000 0.266 312 P C 1.039 178.415 177.300 0.127 0.000 1.193 312 P CA 0.246 63.460 63.100 0.190 0.000 0.770 312 P CB 0.640 32.466 31.700 0.209 0.000 0.836 313 T N 0.049 114.659 114.554 0.092 0.000 2.995 313 T HA -0.076 4.274 4.350 -0.000 0.000 0.269 313 T C 1.320 176.044 174.700 0.039 0.000 1.091 313 T CA 1.455 63.587 62.100 0.053 0.000 1.128 313 T CB -0.767 68.114 68.868 0.022 0.000 0.891 313 T HN 0.189 nan 8.240 nan 0.000 0.492 314 V N -0.154 119.781 119.914 0.035 0.000 3.217 314 V HA 0.353 4.473 4.120 -0.000 0.000 0.264 314 V C 1.006 177.099 176.094 -0.002 0.000 1.135 314 V CA 0.021 62.319 62.300 -0.003 0.000 1.142 314 V CB -1.241 30.566 31.823 -0.028 0.000 0.754 314 V HN 0.448 nan 8.190 nan 0.000 0.484 315 L N 2.282 123.529 121.223 0.039 0.000 2.290 315 L HA 0.608 4.948 4.340 -0.000 0.000 0.284 315 L C -0.508 176.400 176.870 0.063 0.000 1.078 315 L CA 0.080 54.955 54.840 0.059 0.000 0.815 315 L CB 0.892 43.022 42.059 0.119 0.000 1.162 315 L HN 0.240 nan 8.230 nan 0.000 0.435 316 D N 3.878 124.303 120.400 0.041 0.000 2.477 316 D HA 0.249 4.889 4.640 -0.000 0.000 0.239 316 D C 0.829 177.191 176.300 0.104 0.000 1.102 316 D CA -0.310 53.721 54.000 0.052 0.000 0.901 316 D CB 0.621 41.407 40.800 -0.023 0.000 1.026 316 D HN 0.622 nan 8.370 nan 0.000 0.515 317 R N 0.929 121.533 120.500 0.174 0.000 2.293 317 R HA -0.048 4.292 4.340 -0.000 0.000 0.219 317 R C 1.614 178.047 176.300 0.222 0.000 1.091 317 R CA 0.890 57.160 56.100 0.282 0.000 1.004 317 R CB 0.057 30.537 30.300 0.300 0.000 0.865 317 R HN 0.284 nan 8.270 nan 0.000 0.469 318 T N 0.217 114.866 114.554 0.160 0.000 2.915 318 T HA -0.068 4.282 4.350 -0.000 0.000 0.269 318 T C 1.674 176.456 174.700 0.137 0.000 1.071 318 T CA 1.415 63.606 62.100 0.152 0.000 1.132 318 T CB 0.085 69.054 68.868 0.169 0.000 0.878 318 T HN 0.257 nan 8.240 nan 0.000 0.479 319 V N -1.059 118.916 119.914 0.101 0.000 3.649 319 V HA 0.341 4.461 4.120 -0.000 0.000 0.275 319 V C 0.653 176.744 176.094 -0.004 0.000 1.281 319 V CA -0.307 62.032 62.300 0.066 0.000 1.143 319 V CB -0.486 31.348 31.823 0.019 0.000 0.892 319 V HN 0.070 nan 8.190 nan 0.000 0.441 320 V N 2.472 122.373 119.914 -0.022 0.000 2.389 320 V HA 0.267 4.387 4.120 -0.000 0.000 0.264 320 V C 1.050 177.089 176.094 -0.090 0.000 1.049 320 V CA -0.066 62.131 62.300 -0.172 0.000 0.932 320 V CB 0.810 32.383 31.823 -0.418 0.000 1.011 320 V HN 0.382 nan 8.190 nan 0.000 0.475 321 D N 3.303 123.649 120.400 -0.089 0.000 2.219 321 D HA -0.017 4.623 4.640 -0.000 0.000 0.205 321 D C 0.825 177.121 176.300 -0.007 0.000 0.970 321 D CA 1.231 55.217 54.000 -0.023 0.000 0.851 321 D CB 0.502 41.293 40.800 -0.014 0.000 0.943 321 D HN 0.575 nan 8.370 nan 0.000 0.488 322 K N -0.793 119.564 120.400 -0.072 0.000 2.589 322 K HA 0.210 4.530 4.320 -0.000 0.000 0.265 322 K C -1.993 174.571 176.600 -0.060 0.000 0.935 322 K CA -0.633 55.653 56.287 -0.001 0.000 0.850 322 K CB 1.091 33.607 32.500 0.027 0.000 1.372 322 K HN -0.224 nan 8.250 nan 0.000 0.420 323 W N 2.585 123.848 121.300 -0.062 0.000 2.655 323 W HA 0.649 5.309 4.660 0.000 0.000 0.358 323 W C -0.673 175.742 176.519 -0.173 0.000 1.100 323 W CA -0.389 56.947 57.345 -0.016 0.000 1.195 323 W CB 1.031 30.470 29.460 -0.035 0.000 1.403 323 W HN 0.294 nan 8.180 nan 0.000 0.589 324 F N 1.545 121.619 119.950 0.207 0.000 2.591 324 F HA 0.399 4.926 4.527 -0.000 0.000 0.309 324 F C 0.063 175.904 175.800 0.067 0.000 1.098 324 F CA -1.369 56.677 58.000 0.076 0.000 0.937 324 F CB 1.583 40.574 39.000 -0.015 0.000 1.250 324 F HN -0.107 nan 8.300 nan 0.000 0.447 325 K N 1.362 121.869 120.400 0.178 0.000 2.118 325 K HA 0.766 5.086 4.320 -0.000 0.000 0.254 325 K C -0.383 176.237 176.600 0.035 0.000 0.961 325 K CA -0.458 55.876 56.287 0.079 0.000 0.876 325 K CB 1.918 34.434 32.500 0.027 0.000 1.077 325 K HN 0.759 nan 8.250 nan 0.000 0.440 326 S N -0.068 115.606 115.700 -0.044 0.000 2.697 326 S HA 0.637 5.107 4.470 -0.000 0.000 0.289 326 S C -0.789 173.734 174.600 -0.128 0.000 1.149 326 S CA -0.940 57.196 58.200 -0.106 0.000 0.850 326 S CB 1.460 64.552 63.200 -0.179 0.000 1.151 326 S HN 0.679 nan 8.310 nan 0.000 0.491 327 N N -0.718 117.897 118.700 -0.142 0.000 2.509 327 N HA 0.496 5.236 4.740 -0.000 0.000 0.280 327 N C -0.461 174.918 175.510 -0.218 0.000 1.306 327 N CA -0.848 52.134 53.050 -0.113 0.000 0.782 327 N CB 0.464 38.943 38.487 -0.014 0.000 1.493 327 N HN 0.349 nan 8.380 nan 0.000 0.498 328 D N 0.108 120.399 120.400 -0.180 0.000 2.106 328 D HA -0.222 4.418 4.640 -0.000 0.000 0.191 328 D C 1.286 177.223 176.300 -0.605 0.000 0.997 328 D CA 1.604 55.322 54.000 -0.470 0.000 0.834 328 D CB -0.197 40.552 40.800 -0.086 0.000 0.956 328 D HN 0.847 nan 8.370 nan 0.000 0.448 329 E N 0.550 120.623 120.200 -0.212 0.000 2.049 329 E HA -0.259 4.090 4.350 -0.000 0.000 0.198 329 E C 1.990 178.563 176.600 -0.045 0.000 1.007 329 E CA 1.526 57.899 56.400 -0.045 0.000 0.809 329 E CB -0.019 29.818 29.700 0.227 0.000 0.749 329 E HN 0.303 nan 8.360 nan 0.000 0.450 330 E N -0.395 119.776 120.200 -0.049 0.000 2.058 330 E HA -0.251 4.099 4.350 -0.000 0.000 0.194 330 E C 1.952 178.518 176.600 -0.057 0.000 0.997 330 E CA 1.082 57.487 56.400 0.007 0.000 0.801 330 E CB -0.211 29.446 29.700 -0.073 0.000 0.746 330 E HN 0.373 nan 8.360 nan 0.000 0.450 331 A N 0.560 123.194 122.820 -0.310 0.000 1.851 331 A HA -0.193 4.127 4.320 -0.000 0.000 0.216 331 A C 2.019 179.354 177.584 -0.415 0.000 1.195 331 A CA 1.672 53.431 52.037 -0.463 0.000 0.622 331 A CB -1.176 17.368 19.000 -0.760 0.000 0.831 331 A HN 0.410 nan 8.150 nan 0.000 0.444 332 F N 0.777 120.531 119.950 -0.326 0.000 2.234 332 F HA -0.166 4.361 4.527 -0.000 0.000 0.299 332 F C 2.926 178.609 175.800 -0.194 0.000 1.087 332 F CA 1.295 59.058 58.000 -0.395 0.000 1.340 332 F CB -0.497 38.321 39.000 -0.304 0.000 1.031 332 F HN 0.402 nan 8.300 nan 0.000 0.500 333 T N -2.162 112.449 114.554 0.096 0.000 2.857 333 T HA -0.179 4.171 4.350 -0.000 0.000 0.266 333 T C 1.646 176.340 174.700 -0.009 0.000 1.048 333 T CA 0.982 63.128 62.100 0.076 0.000 1.139 333 T CB -0.851 68.071 68.868 0.091 0.000 0.874 333 T HN 0.118 nan 8.240 nan 0.000 0.455 334 F N 1.986 121.879 119.950 -0.095 0.000 2.293 334 F HA 0.400 4.927 4.527 -0.000 0.000 0.297 334 F C 2.843 178.564 175.800 -0.132 0.000 1.089 334 F CA 0.266 58.202 58.000 -0.107 0.000 1.377 334 F CB -0.708 38.194 39.000 -0.164 0.000 1.051 334 F HN 0.248 nan 8.300 nan 0.000 0.511 335 A N 0.140 122.917 122.820 -0.071 0.000 1.902 335 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 335 A C 2.271 179.836 177.584 -0.031 0.000 1.181 335 A CA 1.578 53.490 52.037 -0.208 0.000 0.623 335 A CB -0.614 17.941 19.000 -0.741 0.000 0.818 335 A HN 0.282 nan 8.150 nan 0.000 0.443 336 R N -1.582 118.936 120.500 0.031 0.000 2.115 336 R HA 0.006 4.345 4.340 -0.000 0.000 0.230 336 R C 2.213 178.535 176.300 0.036 0.000 1.111 336 R CA 1.503 57.673 56.100 0.116 0.000 0.976 336 R CB -0.283 30.098 30.300 0.135 0.000 0.870 336 R HN 0.641 nan 8.270 nan 0.000 0.445 337 M N 0.136 119.719 119.600 -0.028 0.000 2.254 337 M HA -0.092 4.388 4.480 -0.000 0.000 0.265 337 M C 1.633 177.923 176.300 -0.016 0.000 1.066 337 M CA 1.401 56.663 55.300 -0.063 0.000 1.123 337 M CB 0.214 32.692 32.600 -0.203 0.000 1.388 337 M HN 0.143 nan 8.290 nan 0.000 0.425 338 L N -0.342 120.883 121.223 0.003 0.000 2.109 338 L HA -0.167 4.173 4.340 -0.000 0.000 0.207 338 L C 2.134 179.016 176.870 0.020 0.000 1.086 338 L CA 0.971 55.823 54.840 0.021 0.000 0.760 338 L CB -0.397 41.670 42.059 0.014 0.000 0.910 338 L HN 0.329 nan 8.230 nan 0.000 0.437 339 I N -0.482 120.101 120.570 0.023 0.000 2.286 339 I HA -0.204 3.966 4.170 -0.000 0.000 0.245 339 I C 2.683 178.814 176.117 0.024 0.000 1.104 339 I CA 1.114 62.427 61.300 0.022 0.000 1.397 339 I CB -0.383 37.643 38.000 0.045 0.000 1.072 339 I HN 0.157 nan 8.210 nan 0.000 0.417 340 A N -0.164 122.670 122.820 0.024 0.000 1.970 340 A HA -0.131 4.189 4.320 -0.000 0.000 0.216 340 A C 2.200 179.794 177.584 0.017 0.000 1.170 340 A CA 1.180 53.227 52.037 0.018 0.000 0.645 340 A CB -0.243 18.765 19.000 0.014 0.000 0.816 340 A HN 0.445 nan 8.150 nan 0.000 0.447 341 Q N -1.452 118.359 119.800 0.017 0.000 2.394 341 Q HA 0.052 4.392 4.340 -0.000 0.000 0.218 341 Q C 0.933 176.953 176.000 0.034 0.000 0.907 341 Q CA 0.619 56.434 55.803 0.021 0.000 0.919 341 Q CB 0.389 29.136 28.738 0.016 0.000 1.051 341 Q HN 0.513 nan 8.270 nan 0.000 0.538 342 E N -0.664 119.562 120.200 0.042 0.000 2.511 342 E HA 0.125 4.475 4.350 -0.000 0.000 0.209 342 E C 0.659 177.301 176.600 0.071 0.000 0.986 342 E CA 0.525 56.960 56.400 0.059 0.000 0.974 342 E CB 1.260 31.002 29.700 0.071 0.000 1.030 342 E HN 0.387 nan 8.360 nan 0.000 0.490 343 G N 2.188 111.022 108.800 0.056 0.000 2.198 343 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.260 343 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.260 343 G C 0.082 175.031 174.900 0.081 0.000 1.025 343 G CA 0.364 45.501 45.100 0.061 0.000 0.769 343 G HN 0.198 nan 8.290 nan 0.000 0.507 344 L N 0.236 121.496 121.223 0.061 0.000 2.264 344 L HA 0.440 4.780 4.340 -0.000 0.000 0.287 344 L C 1.096 177.836 176.870 -0.216 0.000 1.039 344 L CA -0.802 54.060 54.840 0.037 0.000 0.829 344 L CB 1.229 43.362 42.059 0.123 0.000 1.211 344 L HN 0.037 nan 8.230 nan 0.000 0.427 345 L N 4.184 125.210 121.223 -0.328 0.000 2.511 345 L HA 0.098 4.438 4.340 -0.000 0.000 0.239 345 L C 0.676 177.136 176.870 -0.684 0.000 1.400 345 L CA -0.448 54.176 54.840 -0.360 0.000 1.226 345 L CB -0.870 41.062 42.059 -0.211 0.000 1.475 345 L HN 0.753 nan 8.230 nan 0.000 0.428 346 C N -1.601 117.315 119.300 -0.641 0.000 2.352 346 C HA 0.916 5.376 4.460 -0.000 0.000 0.387 346 C C 1.111 176.061 174.990 -0.067 0.000 1.294 346 C CA -0.529 58.151 59.018 -0.564 0.000 2.137 346 C CB 0.518 27.999 27.740 -0.432 0.000 2.146 346 C HN 0.534 nan 8.230 nan 0.000 0.559 347 G N -0.565 108.244 108.800 0.016 0.000 2.642 347 G HA2 0.501 4.461 3.960 -0.000 0.000 0.291 347 G HA3 0.501 4.461 3.960 -0.000 0.000 0.291 347 G C 0.893 175.581 174.900 -0.354 0.000 1.345 347 G CA -0.041 45.089 45.100 0.050 0.000 1.043 347 G HN 1.334 nan 8.290 nan 0.000 0.528 348 G N -0.581 107.799 108.800 -0.700 0.000 2.440 348 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.218 348 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.218 348 G C 2.039 176.690 174.900 -0.416 0.000 1.154 348 G CA 1.790 46.501 45.100 -0.650 0.000 0.767 348 G HN 0.688 nan 8.290 nan 0.000 0.552 349 S N 0.766 116.322 115.700 -0.241 0.000 2.370 349 S HA -0.061 4.409 4.470 -0.000 0.000 0.226 349 S C 2.740 177.242 174.600 -0.164 0.000 1.033 349 S CA 1.737 59.842 58.200 -0.158 0.000 1.011 349 S CB -0.494 62.682 63.200 -0.039 0.000 0.852 349 S HN 0.596 nan 8.310 nan 0.000 0.457 350 A N 0.810 123.549 122.820 -0.135 0.000 1.908 350 A HA 0.054 4.374 4.320 -0.000 0.000 0.218 350 A C 2.355 179.851 177.584 -0.147 0.000 1.181 350 A CA 1.953 53.929 52.037 -0.101 0.000 0.627 350 A CB -1.684 17.280 19.000 -0.061 0.000 0.818 350 A HN 0.638 nan 8.150 nan 0.000 0.445 351 G N -0.731 107.939 108.800 -0.216 0.000 2.421 351 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.216 351 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.216 351 G C 1.832 176.574 174.900 -0.265 0.000 1.171 351 G CA 1.324 46.312 45.100 -0.186 0.000 0.775 351 G HN 0.491 nan 8.290 nan 0.000 0.543 352 S N 0.466 115.977 115.700 -0.314 0.000 2.365 352 S HA -0.161 4.309 4.470 -0.000 0.000 0.225 352 S C 2.552 176.961 174.600 -0.319 0.000 1.039 352 S CA 1.916 59.919 58.200 -0.328 0.000 1.033 352 S CB -0.593 62.435 63.200 -0.286 0.000 0.887 352 S HN 0.508 nan 8.310 nan 0.000 0.447 353 T N 1.649 116.052 114.554 -0.251 0.000 2.821 353 T HA -0.016 4.334 4.350 -0.000 0.000 0.267 353 T C 1.880 176.412 174.700 -0.279 0.000 1.046 353 T CA 1.120 63.082 62.100 -0.230 0.000 1.139 353 T CB -0.317 68.458 68.868 -0.155 0.000 0.871 353 T HN 0.229 nan 8.240 nan 0.000 0.454 354 V N 1.454 121.202 119.914 -0.276 0.000 2.591 354 V HA 0.026 4.146 4.120 -0.000 0.000 0.249 354 V C 2.885 178.616 176.094 -0.605 0.000 1.053 354 V CA 1.118 63.250 62.300 -0.280 0.000 1.068 354 V CB -1.112 30.670 31.823 -0.068 0.000 0.689 354 V HN 0.499 nan 8.190 nan 0.000 0.462 355 A N 0.180 122.408 122.820 -0.986 0.000 1.908 355 A HA -0.170 4.150 4.320 -0.000 0.000 0.218 355 A C 2.376 179.426 177.584 -0.890 0.000 1.181 355 A CA 2.256 53.313 52.037 -1.633 0.000 0.627 355 A CB -0.625 17.575 19.000 -1.332 0.000 0.818 355 A HN 0.341 nan 8.150 nan 0.000 0.445 356 V N -0.402 119.136 119.914 -0.626 0.000 2.379 356 V HA -0.155 3.965 4.120 -0.000 0.000 0.245 356 V C 3.031 178.751 176.094 -0.623 0.000 1.044 356 V CA 1.638 63.582 62.300 -0.593 0.000 1.036 356 V CB -1.150 30.370 31.823 -0.504 0.000 0.664 356 V HN 0.613 nan 8.190 nan 0.000 0.453 357 A N 0.900 123.431 122.820 -0.483 0.000 1.908 357 A HA -0.183 4.136 4.320 -0.000 0.000 0.218 357 A C 2.331 179.718 177.584 -0.328 0.000 1.181 357 A CA 2.233 54.049 52.037 -0.369 0.000 0.627 357 A CB -0.851 17.993 19.000 -0.260 0.000 0.818 357 A HN 0.700 nan 8.150 nan 0.000 0.445 358 V N -2.603 117.086 119.914 -0.375 0.000 3.026 358 V HA -0.155 3.965 4.120 -0.000 0.000 0.265 358 V C 1.699 177.656 176.094 -0.228 0.000 1.121 358 V CA 2.222 64.335 62.300 -0.311 0.000 1.142 358 V CB -0.756 30.718 31.823 -0.582 0.000 0.730 358 V HN 0.552 nan 8.190 nan 0.000 0.503 359 K N 1.060 121.278 120.400 -0.303 0.000 2.161 359 K HA 0.412 4.732 4.320 -0.000 0.000 0.205 359 K C 2.466 178.936 176.600 -0.216 0.000 1.035 359 K CA 1.006 57.163 56.287 -0.216 0.000 0.970 359 K CB -0.411 31.933 32.500 -0.259 0.000 0.866 359 K HN 0.404 nan 8.250 nan 0.000 0.461 360 A N 1.692 124.244 122.820 -0.447 0.000 1.940 360 A HA -0.094 4.226 4.320 -0.000 0.000 0.219 360 A C 2.204 179.711 177.584 -0.129 0.000 1.176 360 A CA 1.911 53.758 52.037 -0.316 0.000 0.631 360 A CB -0.625 18.049 19.000 -0.543 0.000 0.814 360 A HN 0.337 nan 8.150 nan 0.000 0.446 361 A N -1.346 121.386 122.820 -0.145 0.000 2.238 361 A HA 0.075 4.395 4.320 -0.000 0.000 0.208 361 A C 1.828 179.390 177.584 -0.037 0.000 1.177 361 A CA 0.645 52.635 52.037 -0.080 0.000 0.804 361 A CB -0.290 18.657 19.000 -0.088 0.000 0.823 361 A HN 0.468 nan 8.150 nan 0.000 0.482 362 Q N 0.864 120.648 119.800 -0.027 0.000 2.061 362 Q HA -0.251 4.089 4.340 -0.000 0.000 0.204 362 Q C 1.917 177.925 176.000 0.014 0.000 0.984 362 Q CA 2.061 57.868 55.803 0.007 0.000 0.846 362 Q CB -0.516 28.235 28.738 0.023 0.000 0.902 362 Q HN 0.997 nan 8.270 nan 0.000 0.421 363 E N 0.107 120.317 120.200 0.017 0.000 2.171 363 E HA -0.172 4.178 4.350 -0.000 0.000 0.197 363 E C 0.051 176.658 176.600 0.011 0.000 0.997 363 E CA 0.330 56.741 56.400 0.019 0.000 0.810 363 E CB -0.278 29.437 29.700 0.025 0.000 0.738 363 E HN 0.047 nan 8.360 nan 0.000 0.467 364 L N 2.521 123.746 121.223 0.004 0.000 2.453 364 L HA 0.032 4.372 4.340 -0.000 0.000 0.272 364 L C 0.537 177.410 176.870 0.005 0.000 1.182 364 L CA 0.717 55.557 54.840 0.000 0.000 0.858 364 L CB 0.846 42.900 42.059 -0.009 0.000 1.120 364 L HN 0.149 nan 8.230 nan 0.000 0.474 365 Q N 2.381 122.183 119.800 0.005 0.000 2.169 365 Q HA 0.298 4.638 4.340 -0.000 0.000 0.234 365 Q C -0.288 175.714 176.000 0.005 0.000 0.980 365 Q CA -0.725 55.082 55.803 0.006 0.000 0.941 365 Q CB 0.932 29.674 28.738 0.006 0.000 1.199 365 Q HN 0.614 nan 8.270 nan 0.000 0.496 366 E N -0.744 119.459 120.200 0.006 0.000 2.415 366 E HA 0.290 4.640 4.350 -0.000 0.000 0.262 366 E C 0.428 177.029 176.600 0.002 0.000 1.038 366 E CA 0.421 56.824 56.400 0.005 0.000 0.921 366 E CB 0.178 29.881 29.700 0.006 0.000 0.950 366 E HN 0.825 nan 8.360 nan 0.000 0.438 367 G N 1.862 110.662 108.800 0.001 0.000 2.258 367 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.233 367 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.233 367 G C 0.187 175.085 174.900 -0.003 0.000 1.006 367 G CA 0.120 45.220 45.100 -0.001 0.000 0.620 367 G HN 0.533 nan 8.290 nan 0.000 0.511 368 Q N -0.251 119.547 119.800 -0.003 0.000 2.212 368 Q HA 0.717 5.057 4.340 -0.000 0.000 0.238 368 Q C 0.047 176.041 176.000 -0.009 0.000 0.955 368 Q CA -0.560 55.239 55.803 -0.006 0.000 0.906 368 Q CB 1.328 30.063 28.738 -0.006 0.000 1.215 368 Q HN 0.305 nan 8.270 nan 0.000 0.478 369 R N 0.165 120.657 120.500 -0.014 0.000 2.561 369 R HA 0.456 4.796 4.340 -0.000 0.000 0.297 369 R C -1.841 174.444 176.300 -0.025 0.000 0.969 369 R CA -0.326 55.763 56.100 -0.017 0.000 0.879 369 R CB 1.439 31.728 30.300 -0.018 0.000 1.178 369 R HN 0.698 nan 8.270 nan 0.000 0.445 370 C N 5.334 124.616 119.300 -0.029 0.000 2.340 370 C HA 0.650 5.110 4.460 -0.000 0.000 0.323 370 C C -0.836 174.127 174.990 -0.044 0.000 1.260 370 C CA -0.411 58.581 59.018 -0.042 0.000 1.464 370 C CB 0.558 28.266 27.740 -0.053 0.000 2.156 370 C HN 0.607 nan 8.230 nan 0.000 0.476 371 V N 6.882 126.766 119.914 -0.050 0.000 2.394 371 V HA 0.534 4.654 4.120 -0.000 0.000 0.282 371 V C 0.141 176.198 176.094 -0.061 0.000 1.031 371 V CA -0.287 61.985 62.300 -0.047 0.000 0.881 371 V CB 1.445 33.241 31.823 -0.044 0.000 0.982 371 V HN 0.740 nan 8.190 nan 0.000 0.451 372 V N 6.610 126.492 119.914 -0.053 0.000 2.667 372 V HA 0.573 4.693 4.120 -0.000 0.000 0.308 372 V C -0.363 175.707 176.094 -0.040 0.000 1.048 372 V CA -0.587 61.674 62.300 -0.064 0.000 0.928 372 V CB 2.106 33.888 31.823 -0.069 0.000 1.004 372 V HN 0.745 nan 8.190 nan 0.000 0.444 373 I N 6.456 126.996 120.570 -0.050 0.000 2.339 373 I HA 0.384 4.554 4.170 -0.000 0.000 0.290 373 I C -0.643 175.479 176.117 0.008 0.000 0.994 373 I CA -0.393 60.891 61.300 -0.026 0.000 1.191 373 I CB 1.352 39.315 38.000 -0.061 0.000 1.343 373 I HN 0.324 nan 8.210 nan 0.000 0.458 374 L N 8.523 129.792 121.223 0.078 0.000 2.277 374 L HA 0.331 4.671 4.340 -0.000 0.000 0.284 374 L C -1.873 175.112 176.870 0.192 0.000 1.028 374 L CA -1.525 53.406 54.840 0.152 0.000 0.835 374 L CB 1.148 43.388 42.059 0.302 0.000 1.215 374 L HN 0.322 nan 8.230 nan 0.000 0.425 375 P HA -0.120 nan 4.420 nan 0.000 0.215 375 P C -0.408 177.007 177.300 0.193 0.000 1.157 375 P CA 1.226 64.405 63.100 0.131 0.000 0.863 375 P CB 0.206 31.955 31.700 0.082 0.000 0.787 376 D N -2.975 117.563 120.400 0.230 0.000 2.752 376 D HA 0.261 4.901 4.640 -0.000 0.000 0.313 376 D C -0.672 175.751 176.300 0.204 0.000 1.225 376 D CA -0.771 53.377 54.000 0.246 0.000 0.976 376 D CB 0.269 41.195 40.800 0.210 0.000 1.443 376 D HN -0.048 nan 8.370 nan 0.000 0.515 377 S N -1.103 114.688 115.700 0.151 0.000 2.693 377 S HA 0.389 4.859 4.470 -0.000 0.000 0.276 377 S C 1.504 176.173 174.600 0.114 0.000 1.192 377 S CA -0.114 58.086 58.200 -0.000 0.000 0.994 377 S CB 1.009 64.206 63.200 -0.005 0.000 1.012 377 S HN 0.953 nan 8.310 nan 0.000 0.550 378 V N -0.670 119.266 119.914 0.037 0.000 2.970 378 V HA 0.011 4.131 4.120 -0.000 0.000 0.260 378 V C 2.514 178.615 176.094 0.012 0.000 1.100 378 V CA 1.430 63.806 62.300 0.127 0.000 1.122 378 V CB -1.368 30.424 31.823 -0.052 0.000 0.721 378 V HN 0.953 nan 8.190 nan 0.000 0.483 379 R N 1.190 121.654 120.500 -0.060 0.000 2.119 379 R HA -0.241 4.099 4.340 -0.000 0.000 0.246 379 R C 1.851 178.020 176.300 -0.219 0.000 1.146 379 R CA 2.350 58.378 56.100 -0.120 0.000 0.962 379 R CB -0.348 29.897 30.300 -0.091 0.000 0.863 379 R HN 0.567 nan 8.270 nan 0.000 0.442 380 N N -0.610 117.856 118.700 -0.390 0.000 2.521 380 N HA -0.083 4.657 4.740 -0.000 0.000 0.188 380 N C -0.341 174.679 175.510 -0.817 0.000 1.146 380 N CA 0.765 53.428 53.050 -0.645 0.000 0.893 380 N CB 0.247 38.226 38.487 -0.847 0.000 0.975 380 N HN 0.373 nan 8.380 nan 0.000 0.451 381 Y N -1.338 118.863 120.300 -0.164 0.000 2.715 381 Y HA 0.292 4.842 4.550 -0.000 0.000 0.255 381 Y C 1.288 176.910 175.900 -0.463 0.000 1.139 381 Y CA -0.498 57.413 58.100 -0.314 0.000 1.151 381 Y CB 0.138 38.425 38.460 -0.288 0.000 1.201 381 Y HN -0.124 nan 8.280 nan 0.000 0.556 382 M N 0.061 119.517 119.600 -0.239 0.000 2.106 382 M HA -0.155 4.325 4.480 -0.000 0.000 0.259 382 M C 1.830 177.982 176.300 -0.245 0.000 1.068 382 M CA 2.084 57.244 55.300 -0.233 0.000 1.100 382 M CB -1.486 31.018 32.600 -0.159 0.000 1.351 382 M HN 0.422 nan 8.290 nan 0.000 0.404 383 T N -3.066 111.349 114.554 -0.232 0.000 3.206 383 T HA 0.238 4.588 4.350 -0.000 0.000 0.253 383 T C 0.973 175.442 174.700 -0.385 0.000 1.042 383 T CA -0.196 61.782 62.100 -0.204 0.000 0.931 383 T CB 0.598 69.404 68.868 -0.103 0.000 1.029 383 T HN 0.264 nan 8.240 nan 0.000 0.564 384 K N 0.317 120.322 120.400 -0.657 0.000 4.224 384 K HA 0.391 4.711 4.320 -0.000 0.000 0.287 384 K C 1.163 177.078 176.600 -1.142 0.000 1.001 384 K CA -0.155 55.237 56.287 -1.490 0.000 1.773 384 K CB -0.315 31.379 32.500 -1.343 0.000 3.230 384 K HN 0.159 nan 8.250 nan 0.000 0.889 385 F N 1.389 120.618 119.950 -1.202 0.000 2.373 385 F HA -0.068 4.459 4.527 -0.000 0.000 0.300 385 F C 1.393 177.048 175.800 -0.242 0.000 1.080 385 F CA 0.898 58.503 58.000 -0.658 0.000 1.417 385 F CB -0.217 38.262 39.000 -0.869 0.000 1.070 385 F HN 0.072 nan 8.300 nan 0.000 0.546 386 L N 0.333 120.999 121.223 -0.928 0.000 2.599 386 L HA 0.216 4.555 4.340 -0.000 0.000 0.230 386 L C 0.245 176.963 176.870 -0.253 0.000 1.141 386 L CA 0.633 55.096 54.840 -0.628 0.000 0.877 386 L CB -0.732 40.904 42.059 -0.706 0.000 1.009 386 L HN 0.355 nan 8.230 nan 0.000 0.447 387 S N -0.627 114.978 115.700 -0.159 0.000 2.552 387 S HA 0.233 4.703 4.470 -0.000 0.000 0.314 387 S C 0.553 175.219 174.600 0.110 0.000 1.099 387 S CA -0.705 57.486 58.200 -0.016 0.000 1.070 387 S CB 1.275 64.472 63.200 -0.005 0.000 0.998 387 S HN 0.183 nan 8.310 nan 0.000 0.474 388 D N 3.729 124.182 120.400 0.088 0.000 2.149 388 D HA -0.073 4.567 4.640 -0.000 0.000 0.198 388 D C 1.920 178.296 176.300 0.126 0.000 0.990 388 D CA 1.293 55.360 54.000 0.111 0.000 0.839 388 D CB 0.006 40.849 40.800 0.071 0.000 0.948 388 D HN 0.554 nan 8.370 nan 0.000 0.460 389 R N -0.605 119.962 120.500 0.111 0.000 2.094 389 R HA -0.179 4.161 4.340 -0.000 0.000 0.239 389 R C 2.173 178.558 176.300 0.142 0.000 1.137 389 R CA 1.566 57.726 56.100 0.101 0.000 0.943 389 R CB -0.514 29.840 30.300 0.090 0.000 0.850 389 R HN 0.304 nan 8.270 nan 0.000 0.433 390 W N 0.878 122.180 121.300 0.003 0.000 2.354 390 W HA -0.187 4.473 4.660 -0.000 0.000 0.315 390 W C 2.047 178.596 176.519 0.050 0.000 1.206 390 W CA 1.284 58.638 57.345 0.014 0.000 1.290 390 W CB -0.073 29.385 29.460 -0.003 0.000 1.152 390 W HN -0.045 nan 8.180 nan 0.000 0.489 391 M N 0.165 120.019 119.600 0.424 0.000 2.106 391 M HA -0.240 4.240 4.480 -0.000 0.000 0.259 391 M C 2.066 178.428 176.300 0.103 0.000 1.068 391 M CA 1.701 57.210 55.300 0.347 0.000 1.100 391 M CB -1.756 31.048 32.600 0.341 0.000 1.351 391 M HN 0.199 nan 8.290 nan 0.000 0.404 392 L N -0.291 120.965 121.223 0.055 0.000 2.005 392 L HA -0.226 4.114 4.340 -0.000 0.000 0.207 392 L C 2.631 179.435 176.870 -0.110 0.000 1.072 392 L CA 1.450 56.283 54.840 -0.011 0.000 0.744 392 L CB -0.861 41.204 42.059 0.010 0.000 0.895 392 L HN 0.412 nan 8.230 nan 0.000 0.433 393 Q N 0.142 119.860 119.800 -0.136 0.000 2.364 393 Q HA -0.184 4.156 4.340 -0.000 0.000 0.209 393 Q C 1.305 177.092 176.000 -0.356 0.000 0.977 393 Q CA 1.171 56.852 55.803 -0.202 0.000 0.885 393 Q CB 0.157 28.800 28.738 -0.158 0.000 0.941 393 Q HN 0.294 nan 8.270 nan 0.000 0.464 394 K N -0.389 119.695 120.400 -0.526 0.000 2.358 394 K HA 0.159 4.479 4.320 -0.000 0.000 0.197 394 K C 0.763 176.860 176.600 -0.838 0.000 1.025 394 K CA 0.629 56.438 56.287 -0.797 0.000 1.104 394 K CB 0.885 32.645 32.500 -1.234 0.000 0.855 394 K HN 0.367 nan 8.250 nan 0.000 0.531 395 G N 1.703 110.213 108.800 -0.484 0.000 2.221 395 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.265 395 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.265 395 G C 0.472 175.218 174.900 -0.256 0.000 1.041 395 G CA 0.227 45.133 45.100 -0.322 0.000 0.807 395 G HN 0.373 nan 8.290 nan 0.000 0.502 396 F N -1.480 118.476 119.950 0.011 0.000 2.559 396 F HA 0.452 4.979 4.527 -0.000 0.000 0.286 396 F C 1.361 177.217 175.800 0.094 0.000 1.108 396 F CA -0.260 57.796 58.000 0.094 0.000 1.436 396 F CB 0.483 39.595 39.000 0.186 0.000 1.130 396 F HN 0.231 nan 8.300 nan 0.000 0.584 397 L N 2.080 123.447 121.223 0.240 0.000 2.346 397 L HA 0.298 4.637 4.340 -0.000 0.000 0.276 397 L C 0.421 177.344 176.870 0.089 0.000 1.006 397 L CA -0.386 54.553 54.840 0.165 0.000 0.817 397 L CB 1.866 44.028 42.059 0.172 0.000 1.272 397 L HN 0.173 nan 8.230 nan 0.000 0.421 398 K N 3.468 123.913 120.400 0.076 0.000 2.051 398 K HA 0.171 4.491 4.320 -0.000 0.000 0.212 398 K C -0.186 176.436 176.600 0.036 0.000 1.032 398 K CA -0.028 56.287 56.287 0.047 0.000 0.982 398 K CB 0.171 32.700 32.500 0.047 0.000 1.002 398 K HN 0.420 nan 8.250 nan 0.000 0.452 399 E N 0.000 120.221 120.200 0.035 0.000 2.725 399 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 399 E CA 0.000 56.417 56.400 0.028 0.000 0.976 399 E CB 0.000 29.712 29.700 0.020 0.000 0.812 399 E HN 0.000 nan 8.360 nan 0.000 0.440