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_B 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 QKGFL 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 0.000 176.136 176.519 -0.639 0.000 1.175 43 W CA 0.000 56.611 57.345 -1.224 0.000 1.226 43 W CB 0.000 28.837 29.460 -1.038 0.000 1.126 44 I N 5.641 125.454 120.570 -1.262 0.000 2.362 44 I HA 0.403 4.573 4.170 -0.000 0.000 0.289 44 I C 0.713 175.970 176.117 -1.433 0.000 0.994 44 I CA -1.060 59.631 61.300 -1.015 0.000 1.158 44 I CB 1.385 39.102 38.000 -0.471 0.000 1.315 44 I HN 0.262 nan 8.210 nan 0.000 0.451 45 R N 6.825 126.438 120.500 -1.480 0.000 2.504 45 R HA -0.092 4.248 4.340 -0.000 0.000 0.302 45 R C -1.615 174.319 176.300 -0.610 0.000 0.893 45 R CA -0.422 54.983 56.100 -1.158 0.000 1.138 45 R CB -0.204 29.702 30.300 -0.657 0.000 0.880 45 R HN 0.396 nan 8.270 nan 0.000 0.415 46 P HA -0.111 nan 4.420 nan 0.000 0.239 46 P C -0.247 177.020 177.300 -0.055 0.000 1.184 46 P CA 1.061 64.096 63.100 -0.108 0.000 0.760 46 P CB 0.200 31.917 31.700 0.029 0.000 0.884 47 D N -2.165 118.148 120.400 -0.144 0.000 2.469 47 D HA 0.136 4.776 4.640 -0.000 0.000 0.215 47 D C 0.363 176.629 176.300 -0.057 0.000 1.154 47 D CA -0.342 53.631 54.000 -0.046 0.000 0.832 47 D CB 0.038 40.823 40.800 -0.026 0.000 1.008 47 D HN -0.060 nan 8.370 nan 0.000 0.506 48 A N 3.273 126.022 122.820 -0.117 0.000 2.567 48 A HA 0.199 4.519 4.320 -0.000 0.000 0.240 48 A C -1.790 175.773 177.584 -0.035 0.000 1.053 48 A CA -0.734 51.246 52.037 -0.096 0.000 0.755 48 A CB -0.234 18.685 19.000 -0.135 0.000 0.978 48 A HN 0.061 nan 8.150 nan 0.000 0.507 49 P HA -0.028 nan 4.420 nan 0.000 0.250 49 P C 0.332 177.642 177.300 0.015 0.000 1.198 49 P CA 0.413 63.520 63.100 0.011 0.000 1.118 49 P CB -0.210 31.497 31.700 0.012 0.000 1.208 50 S N 3.650 119.365 115.700 0.026 0.000 2.605 50 S HA -0.163 4.307 4.470 -0.000 0.000 0.309 50 S C 1.089 175.712 174.600 0.038 0.000 1.257 50 S CA 0.463 58.682 58.200 0.033 0.000 1.033 50 S CB 0.161 63.387 63.200 0.044 0.000 0.742 50 S HN 0.416 nan 8.310 nan 0.000 0.487 51 R N 1.781 122.306 120.500 0.041 0.000 2.508 51 R HA 0.252 4.592 4.340 -0.000 0.000 0.300 51 R C 0.315 176.654 176.300 0.065 0.000 0.970 51 R CA -0.175 55.951 56.100 0.044 0.000 1.102 51 R CB -0.165 30.152 30.300 0.029 0.000 1.246 51 R HN 0.612 nan 8.270 nan 0.000 0.539 52 C N 1.739 121.091 119.300 0.087 0.000 2.611 52 C HA 0.033 4.493 4.460 -0.000 0.000 0.416 52 C C 1.957 177.031 174.990 0.140 0.000 1.366 52 C CA 0.607 59.703 59.018 0.130 0.000 1.761 52 C CB 0.192 28.019 27.740 0.144 0.000 2.619 52 C HN 0.715 nan 8.230 nan 0.000 0.606 53 T N 1.957 116.596 114.554 0.142 0.000 3.145 53 T HA 0.086 4.436 4.350 -0.000 0.000 0.255 53 T C 0.125 174.912 174.700 0.146 0.000 1.039 53 T CA -0.418 61.751 62.100 0.115 0.000 0.928 53 T CB -0.222 68.680 68.868 0.057 0.000 1.029 53 T HN 0.840 nan 8.240 nan 0.000 0.554 54 W N 2.804 124.118 121.300 0.024 0.000 2.209 54 W HA 0.325 4.985 4.660 -0.000 0.000 0.344 54 W C -0.385 176.141 176.519 0.012 0.000 1.285 54 W CA 0.259 57.613 57.345 0.015 0.000 1.267 54 W CB 0.375 29.833 29.460 -0.003 0.000 1.167 54 W HN 0.232 nan 8.180 nan 0.000 0.574 55 Q N 5.647 124.859 119.800 -0.980 0.000 2.295 55 Q HA 0.197 4.537 4.340 -0.000 0.000 0.268 55 Q C -1.204 173.910 176.000 -1.477 0.000 1.010 55 Q CA -1.395 53.809 55.803 -0.998 0.000 0.856 55 Q CB 2.092 30.582 28.738 -0.413 0.000 1.349 55 Q HN 0.538 nan 8.270 nan 0.000 0.412 56 L N 1.509 121.901 121.223 -1.385 0.000 2.525 56 L HA 0.240 4.580 4.340 -0.000 0.000 0.278 56 L C 1.113 177.747 176.870 -0.392 0.000 1.218 56 L CA 2.611 57.017 54.840 -0.722 0.000 0.878 56 L CB 0.036 41.974 42.059 -0.201 0.000 1.127 56 L HN 0.958 nan 8.230 nan 0.000 0.492 57 G N 3.243 111.903 108.800 -0.233 0.000 2.213 57 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.236 57 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.236 57 G C 0.612 175.424 174.900 -0.147 0.000 0.991 57 G CA 0.277 45.292 45.100 -0.142 0.000 0.629 57 G HN 0.808 nan 8.290 nan 0.000 0.517 58 R N 1.551 121.910 120.500 -0.234 0.000 2.308 58 R HA 0.508 4.848 4.340 -0.000 0.000 0.305 58 R C -2.049 174.199 176.300 -0.086 0.000 1.053 58 R CA -1.502 54.492 56.100 -0.176 0.000 0.957 58 R CB 0.503 30.649 30.300 -0.258 0.000 1.022 58 R HN 0.092 nan 8.270 nan 0.000 0.461 59 P HA -0.056 nan 4.420 nan 0.000 0.266 59 P C -0.363 176.963 177.300 0.043 0.000 1.193 59 P CA 0.210 63.313 63.100 0.006 0.000 0.770 59 P CB 0.818 32.520 31.700 0.003 0.000 0.836 60 A N 2.223 125.083 122.820 0.066 0.000 2.066 60 A HA -0.123 4.197 4.320 -0.000 0.000 0.218 60 A C 2.031 179.668 177.584 0.088 0.000 1.157 60 A CA 1.576 53.669 52.037 0.094 0.000 0.670 60 A CB -1.363 17.678 19.000 0.070 0.000 0.804 60 A HN 0.601 nan 8.150 nan 0.000 0.453 61 S N 0.075 115.813 115.700 0.062 0.000 2.469 61 S HA -0.148 4.322 4.470 -0.000 0.000 0.238 61 S C 1.236 175.874 174.600 0.064 0.000 0.998 61 S CA 1.327 59.563 58.200 0.061 0.000 0.957 61 S CB -0.356 62.867 63.200 0.039 0.000 0.764 61 S HN 0.700 nan 8.310 nan 0.000 0.514 62 E N 1.392 121.628 120.200 0.061 0.000 2.489 62 E HA 0.154 4.504 4.350 -0.000 0.000 0.193 62 E C 0.363 177.007 176.600 0.073 0.000 1.057 62 E CA -0.159 56.272 56.400 0.050 0.000 0.866 62 E CB 0.261 29.976 29.700 0.025 0.000 0.916 62 E HN 0.478 nan 8.360 nan 0.000 0.500 63 S N 1.959 117.739 115.700 0.133 0.000 2.549 63 S HA 0.097 4.567 4.470 -0.000 0.000 0.279 63 S C -1.537 173.110 174.600 0.078 0.000 1.321 63 S CA -1.246 57.064 58.200 0.183 0.000 1.054 63 S CB 0.798 64.253 63.200 0.425 0.000 0.899 63 S HN -0.001 nan 8.310 nan 0.000 0.497 64 P HA 0.222 nan 4.420 nan 0.000 0.268 64 P C -0.478 176.682 177.300 -0.233 0.000 1.329 64 P CA -0.088 62.908 63.100 -0.173 0.000 0.899 64 P CB 0.074 31.625 31.700 -0.248 0.000 1.378 65 H N 0.063 119.140 119.070 0.012 0.000 2.496 65 H HA 0.198 4.754 4.556 -0.000 0.000 0.342 65 H C 0.016 175.215 175.328 -0.215 0.000 1.170 65 H CA -0.231 55.724 56.048 -0.155 0.000 1.274 65 H CB 0.883 30.442 29.762 -0.338 0.000 1.538 65 H HN 0.164 nan 8.280 nan 0.000 0.542 66 H N 2.978 121.961 119.070 -0.144 0.000 2.723 66 H HA 0.113 4.669 4.556 -0.000 0.000 0.294 66 H C -0.600 174.588 175.328 -0.234 0.000 1.079 66 H CA -0.409 55.570 56.048 -0.114 0.000 1.411 66 H CB 0.160 29.891 29.762 -0.051 0.000 1.439 66 H HN 0.531 nan 8.280 nan 0.000 0.474 67 H N 3.768 122.714 119.070 -0.206 0.000 2.472 67 H HA 0.217 4.773 4.556 -0.000 0.000 0.338 67 H C -0.184 174.947 175.328 -0.328 0.000 1.133 67 H CA -0.468 55.469 56.048 -0.185 0.000 1.216 67 H CB 2.091 31.864 29.762 0.019 0.000 1.497 67 H HN 0.585 nan 8.280 nan 0.000 0.500 68 T N 1.366 115.861 114.554 -0.099 0.000 2.912 68 T HA 0.591 4.941 4.350 -0.000 0.000 0.288 68 T C -0.137 174.538 174.700 -0.041 0.000 1.030 68 T CA -0.619 61.416 62.100 -0.108 0.000 1.020 68 T CB 1.624 70.421 68.868 -0.119 0.000 1.056 68 T HN 0.703 nan 8.240 nan 0.000 0.480 69 A N 3.200 125.996 122.820 -0.040 0.000 2.312 69 A HA 0.814 5.134 4.320 -0.000 0.000 0.328 69 A C -2.450 175.110 177.584 -0.040 0.000 1.158 69 A CA -1.672 50.341 52.037 -0.040 0.000 0.821 69 A CB -0.100 18.882 19.000 -0.030 0.000 1.170 69 A HN 0.575 nan 8.150 nan 0.000 0.490 70 P HA 0.378 nan 4.420 nan 0.000 0.269 70 P C -0.580 176.700 177.300 -0.032 0.000 1.217 70 P CA 0.246 63.321 63.100 -0.042 0.000 0.783 70 P CB 0.639 32.311 31.700 -0.047 0.000 0.898 71 A N 1.233 124.035 122.820 -0.030 0.000 2.393 71 A HA 0.504 4.824 4.320 -0.000 0.000 0.306 71 A C -0.616 176.952 177.584 -0.026 0.000 1.050 71 A CA -0.695 51.328 52.037 -0.024 0.000 0.724 71 A CB 1.163 20.152 19.000 -0.019 0.000 1.248 71 A HN 0.399 nan 8.150 nan 0.000 0.424 72 K N 0.786 121.172 120.400 -0.025 0.000 2.098 72 K HA 0.437 4.757 4.320 -0.000 0.000 0.261 72 K C 0.370 176.955 176.600 -0.024 0.000 0.987 72 K CA -0.300 55.970 56.287 -0.028 0.000 0.916 72 K CB 1.513 33.996 32.500 -0.028 0.000 1.039 72 K HN 0.721 nan 8.250 nan 0.000 0.455 73 S N 3.365 119.049 115.700 -0.027 0.000 2.525 73 S HA 0.111 4.581 4.470 -0.000 0.000 0.285 73 S C -1.628 172.960 174.600 -0.020 0.000 1.283 73 S CA -1.235 56.951 58.200 -0.023 0.000 1.072 73 S CB 0.058 63.241 63.200 -0.028 0.000 0.867 73 S HN 0.361 nan 8.310 nan 0.000 0.492 74 P HA 0.281 nan 4.420 nan 0.000 0.277 74 P C 0.606 177.899 177.300 -0.012 0.000 1.271 74 P CA -0.689 62.404 63.100 -0.012 0.000 0.795 74 P CB 0.734 32.428 31.700 -0.009 0.000 1.101 75 K N -0.356 120.038 120.400 -0.010 0.000 1.969 75 K HA -0.031 4.288 4.320 -0.000 0.000 0.216 75 K C 0.738 177.334 176.600 -0.007 0.000 1.048 75 K CA 1.311 57.592 56.287 -0.009 0.000 0.948 75 K CB -0.272 32.224 32.500 -0.008 0.000 0.726 75 K HN 0.419 nan 8.250 nan 0.000 0.442 76 I N 2.301 122.867 120.570 -0.006 0.000 2.354 76 I HA 0.101 4.271 4.170 -0.000 0.000 0.292 76 I C -0.937 175.178 176.117 -0.004 0.000 0.989 76 I CA -0.919 60.378 61.300 -0.004 0.000 1.188 76 I CB 1.460 39.458 38.000 -0.004 0.000 1.342 76 I HN 0.020 nan 8.210 nan 0.000 0.457 77 L N 9.392 130.613 121.223 -0.003 0.000 2.290 77 L HA 0.285 4.625 4.340 -0.000 0.000 0.284 77 L C -0.933 175.935 176.870 -0.002 0.000 1.078 77 L CA -1.065 53.773 54.840 -0.003 0.000 0.815 77 L CB -0.005 42.054 42.059 -0.001 0.000 1.162 77 L HN 0.441 nan 8.230 nan 0.000 0.435 78 P HA -0.081 nan 4.420 nan 0.000 0.220 78 P C -0.535 176.763 177.300 -0.004 0.000 1.148 78 P CA 0.911 64.009 63.100 -0.004 0.000 0.803 78 P CB 0.159 31.857 31.700 -0.004 0.000 0.782 79 D N -3.365 117.034 120.400 -0.002 0.000 2.694 79 D HA 0.076 4.715 4.640 -0.000 0.000 0.260 79 D C 0.316 176.617 176.300 0.003 0.000 1.250 79 D CA -0.792 53.207 54.000 -0.001 0.000 0.763 79 D CB -0.073 40.724 40.800 -0.004 0.000 1.311 79 D HN -0.284 nan 8.370 nan 0.000 0.420 80 I N 0.477 121.050 120.570 0.005 0.000 2.454 80 I HA -0.020 4.150 4.170 -0.000 0.000 0.254 80 I C 1.619 177.742 176.117 0.011 0.000 1.156 80 I CA 1.048 62.353 61.300 0.010 0.000 1.433 80 I CB -0.332 37.675 38.000 0.012 0.000 1.082 80 I HN 0.567 nan 8.210 nan 0.000 0.432 81 L N -0.432 120.797 121.223 0.010 0.000 2.265 81 L HA -0.200 4.140 4.340 -0.000 0.000 0.215 81 L C 2.018 178.892 176.870 0.007 0.000 1.117 81 L CA 0.809 55.655 54.840 0.011 0.000 0.782 81 L CB -0.687 41.380 42.059 0.013 0.000 0.914 81 L HN 0.068 nan 8.230 nan 0.000 0.441 82 K N 0.300 120.703 120.400 0.005 0.000 2.504 82 K HA -0.099 4.221 4.320 -0.000 0.000 0.195 82 K C 1.185 177.786 176.600 0.001 0.000 1.036 82 K CA 0.662 56.949 56.287 0.001 0.000 0.984 82 K CB -0.102 32.398 32.500 -0.001 0.000 0.788 82 K HN -0.125 nan 8.250 nan 0.000 0.488 83 K N 0.941 121.345 120.400 0.007 0.000 2.969 83 K HA 0.295 4.614 4.320 -0.000 0.000 0.222 83 K C -1.029 175.582 176.600 0.018 0.000 1.172 83 K CA -0.044 56.251 56.287 0.012 0.000 1.192 83 K CB -0.312 32.201 32.500 0.021 0.000 1.111 83 K HN -0.043 nan 8.250 nan 0.000 0.457 84 I N 0.329 120.904 120.570 0.009 0.000 2.466 84 I HA 0.539 4.709 4.170 -0.000 0.000 0.289 84 I C 0.270 176.385 176.117 -0.003 0.000 1.026 84 I CA -0.485 60.821 61.300 0.009 0.000 1.078 84 I CB 1.891 39.894 38.000 0.004 0.000 1.249 84 I HN 0.412 nan 8.210 nan 0.000 0.429 85 G N 4.293 113.093 108.800 -0.001 0.000 2.655 85 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.680 85 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.680 85 G C -0.107 174.780 174.900 -0.022 0.000 1.302 85 G CA -0.119 44.974 45.100 -0.012 0.000 0.872 85 G HN 0.975 nan 8.290 nan 0.000 0.540 86 D N -1.071 119.310 120.400 -0.032 0.000 2.723 86 D HA -0.102 4.538 4.640 -0.000 0.000 0.236 86 D C 0.915 177.175 176.300 -0.066 0.000 1.138 86 D CA 2.872 56.843 54.000 -0.047 0.000 0.676 86 D CB -1.297 39.477 40.800 -0.045 0.000 1.069 86 D HN 1.640 nan 8.370 nan 0.000 0.430 87 T N -1.625 112.893 114.554 -0.060 0.000 2.913 87 T HA 0.553 4.903 4.350 -0.000 0.000 0.297 87 T C -2.126 172.492 174.700 -0.136 0.000 1.029 87 T CA -1.375 60.671 62.100 -0.090 0.000 1.104 87 T CB 1.720 70.561 68.868 -0.045 0.000 0.964 87 T HN 0.057 nan 8.240 nan 0.000 0.532 88 P HA 0.228 nan 4.420 nan 0.000 0.271 88 P C -0.886 176.328 177.300 -0.142 0.000 1.216 88 P CA -0.598 62.360 63.100 -0.237 0.000 0.776 88 P CB 0.555 31.995 31.700 -0.432 0.000 0.881 89 M N 4.495 124.036 119.600 -0.099 0.000 2.061 89 M HA 0.263 4.743 4.480 -0.000 0.000 0.346 89 M C -1.405 174.872 176.300 -0.039 0.000 1.112 89 M CA -0.506 54.762 55.300 -0.054 0.000 1.021 89 M CB 0.295 32.868 32.600 -0.045 0.000 1.530 89 M HN 0.022 nan 8.290 nan 0.000 0.437 90 V N 5.225 125.136 119.914 -0.006 0.000 2.513 90 V HA 0.561 4.681 4.120 -0.000 0.000 0.299 90 V C 0.043 176.156 176.094 0.031 0.000 1.035 90 V CA -0.948 61.363 62.300 0.018 0.000 0.889 90 V CB 1.691 33.551 31.823 0.062 0.000 0.988 90 V HN 0.758 nan 8.190 nan 0.000 0.440 91 R N 3.911 124.427 120.500 0.025 0.000 2.340 91 R HA 0.364 4.704 4.340 -0.000 0.000 0.300 91 R C -0.840 175.484 176.300 0.040 0.000 1.069 91 R CA -0.604 55.511 56.100 0.025 0.000 0.984 91 R CB 0.588 30.898 30.300 0.017 0.000 1.003 91 R HN 0.545 nan 8.270 nan 0.000 0.459 92 I N 5.071 125.665 120.570 0.040 0.000 2.371 92 I HA 0.028 4.198 4.170 -0.000 0.000 0.290 92 I C 0.773 176.917 176.117 0.045 0.000 1.028 92 I CA 0.057 61.387 61.300 0.050 0.000 1.345 92 I CB 1.093 39.123 38.000 0.049 0.000 1.407 92 I HN 0.694 nan 8.210 nan 0.000 0.501 93 N N 4.780 123.509 118.700 0.047 0.000 2.407 93 N HA 0.075 4.815 4.740 -0.000 0.000 0.182 93 N C 1.109 176.646 175.510 0.045 0.000 1.079 93 N CA 0.408 53.483 53.050 0.041 0.000 0.882 93 N CB 1.013 39.521 38.487 0.034 0.000 1.106 93 N HN 0.545 nan 8.380 nan 0.000 0.461 94 K N 0.789 121.221 120.400 0.053 0.000 2.214 94 K HA 0.309 4.629 4.320 -0.000 0.000 0.210 94 K C 1.996 178.650 176.600 0.089 0.000 1.036 94 K CA 0.014 56.334 56.287 0.055 0.000 0.958 94 K CB 0.267 32.792 32.500 0.040 0.000 0.973 94 K HN -0.116 nan 8.250 nan 0.000 0.466 95 I N 1.798 122.436 120.570 0.113 0.000 2.113 95 I HA -0.318 3.852 4.170 -0.000 0.000 0.242 95 I C 2.466 178.760 176.117 0.295 0.000 1.057 95 I CA 1.827 63.251 61.300 0.206 0.000 1.314 95 I CB -0.794 37.301 38.000 0.158 0.000 1.022 95 I HN 0.393 nan 8.210 nan 0.000 0.408 96 G N 0.770 109.672 108.800 0.170 0.000 2.421 96 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.216 96 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.216 96 G C 1.708 176.711 174.900 0.170 0.000 1.171 96 G CA 0.551 45.741 45.100 0.149 0.000 0.775 96 G HN 0.205 nan 8.290 nan 0.000 0.543 97 K N 0.714 121.185 120.400 0.118 0.000 2.097 97 K HA -0.063 4.257 4.320 -0.000 0.000 0.206 97 K C 2.240 178.886 176.600 0.076 0.000 1.049 97 K CA 1.122 57.458 56.287 0.081 0.000 0.933 97 K CB -0.390 32.140 32.500 0.049 0.000 0.717 97 K HN 0.429 nan 8.250 nan 0.000 0.442 98 K N -0.013 120.438 120.400 0.084 0.000 2.360 98 K HA -0.089 4.231 4.320 -0.000 0.000 0.201 98 K C 0.636 177.129 176.600 -0.178 0.000 1.046 98 K CA 0.919 57.181 56.287 -0.041 0.000 0.945 98 K CB 0.042 32.506 32.500 -0.059 0.000 0.750 98 K HN -0.008 nan 8.250 nan 0.000 0.464 99 F N -0.519 119.445 119.950 0.024 0.000 2.654 99 F HA 0.293 4.820 4.527 -0.000 0.000 0.303 99 F C 1.197 177.011 175.800 0.023 0.000 1.099 99 F CA 0.233 58.253 58.000 0.034 0.000 1.270 99 F CB 1.356 40.392 39.000 0.060 0.000 1.024 99 F HN 0.184 nan 8.300 nan 0.000 0.548 100 G N 0.545 109.424 108.800 0.131 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 0.097 175.046 174.900 0.082 0.000 0.977 100 G CA -0.381 44.770 45.100 0.086 0.000 0.641 100 G HN 0.135 nan 8.290 nan 0.000 0.533 101 L N 0.558 121.842 121.223 0.101 0.000 2.513 101 L HA 0.340 4.680 4.340 -0.000 0.000 0.272 101 L C 1.608 178.504 176.870 0.043 0.000 1.187 101 L CA 1.153 56.031 54.840 0.063 0.000 0.895 101 L CB 0.805 42.900 42.059 0.060 0.000 1.147 101 L HN 0.303 nan 8.230 nan 0.000 0.483 102 K N 2.605 123.022 120.400 0.029 0.000 2.323 102 K HA 0.089 4.409 4.320 -0.000 0.000 0.197 102 K C 0.775 177.384 176.600 0.015 0.000 1.043 102 K CA 0.269 56.569 56.287 0.022 0.000 0.997 102 K CB 0.021 32.532 32.500 0.018 0.000 0.807 102 K HN 0.809 nan 8.250 nan 0.000 0.497 103 C N 0.658 119.964 119.300 0.011 0.000 2.480 103 C HA 0.340 4.800 4.460 -0.000 0.000 0.344 103 C C 0.432 175.425 174.990 0.005 0.000 1.380 103 C CA -1.152 57.868 59.018 0.004 0.000 2.386 103 C CB 0.557 28.294 27.740 -0.004 0.000 2.210 103 C HN 0.371 nan 8.230 nan 0.000 0.640 104 E N 0.222 120.423 120.200 0.000 0.000 2.200 104 E HA 0.448 4.798 4.350 -0.000 0.000 0.283 104 E C -1.335 175.263 176.600 -0.004 0.000 1.015 104 E CA -0.432 55.969 56.400 0.001 0.000 0.819 104 E CB 0.752 30.451 29.700 -0.001 0.000 1.081 104 E HN 0.720 nan 8.360 nan 0.000 0.397 105 L N 6.899 128.122 121.223 0.001 0.000 2.265 105 L HA 0.403 4.743 4.340 -0.000 0.000 0.289 105 L C -0.978 175.892 176.870 0.001 0.000 1.033 105 L CA -0.635 54.202 54.840 -0.005 0.000 0.814 105 L CB 0.651 42.710 42.059 0.000 0.000 1.203 105 L HN 0.622 nan 8.230 nan 0.000 0.423 106 L N 3.961 125.180 121.223 -0.007 0.000 2.334 106 L HA 0.721 5.061 4.340 -0.000 0.000 0.273 106 L C -0.131 176.741 176.870 0.004 0.000 1.013 106 L CA -0.631 54.209 54.840 -0.000 0.000 0.816 106 L CB 1.977 44.030 42.059 -0.009 0.000 1.278 106 L HN 0.599 nan 8.230 nan 0.000 0.431 107 A N 2.089 124.923 122.820 0.024 0.000 2.318 107 A HA 0.529 4.849 4.320 -0.000 0.000 0.317 107 A C -0.684 176.923 177.584 0.037 0.000 1.159 107 A CA -0.644 51.420 52.037 0.045 0.000 0.799 107 A CB 1.131 20.190 19.000 0.097 0.000 1.194 107 A HN 0.488 nan 8.150 nan 0.000 0.479 108 K N 2.269 122.684 120.400 0.024 0.000 2.250 108 K HA 0.228 4.548 4.320 -0.000 0.000 0.285 108 K C -0.894 175.720 176.600 0.024 0.000 1.097 108 K CA -0.117 56.173 56.287 0.004 0.000 0.913 108 K CB 0.069 32.565 32.500 -0.006 0.000 1.179 108 K HN 0.735 nan 8.250 nan 0.000 0.462 109 C N 3.780 123.067 119.300 -0.021 0.000 2.218 109 C HA 0.159 4.619 4.460 -0.000 0.000 0.353 109 C C 1.625 176.477 174.990 -0.229 0.000 1.070 109 C CA -0.686 58.229 59.018 -0.171 0.000 1.497 109 C CB -1.003 26.525 27.740 -0.354 0.000 1.951 109 C HN 0.689 nan 8.230 nan 0.000 0.493 110 E N 1.168 121.340 120.200 -0.047 0.000 2.482 110 E HA -0.005 4.345 4.350 -0.000 0.000 0.196 110 E C 1.321 177.938 176.600 0.027 0.000 1.047 110 E CA 0.465 56.874 56.400 0.015 0.000 0.869 110 E CB -0.150 29.598 29.700 0.080 0.000 0.836 110 E HN 0.850 nan 8.360 nan 0.000 0.520 111 F N -2.572 117.409 119.950 0.052 0.000 2.771 111 F HA 0.144 4.671 4.527 -0.000 0.000 0.299 111 F C 0.919 176.621 175.800 -0.164 0.000 1.177 111 F CA 0.043 58.002 58.000 -0.069 0.000 1.450 111 F CB -0.554 38.364 39.000 -0.136 0.000 1.114 111 F HN -0.088 nan 8.300 nan 0.000 0.587 112 F N 0.348 120.150 119.950 -0.245 0.000 2.765 112 F HA 0.169 4.696 4.527 -0.000 0.000 0.302 112 F C 1.001 176.766 175.800 -0.057 0.000 1.111 112 F CA -0.452 57.460 58.000 -0.147 0.000 1.359 112 F CB -0.419 38.435 39.000 -0.244 0.000 1.097 112 F HN -0.121 nan 8.300 nan 0.000 0.577 113 N N 0.664 119.425 118.700 0.101 0.000 2.453 113 N HA 0.055 4.795 4.740 -0.000 0.000 0.253 113 N C 1.418 176.967 175.510 0.065 0.000 1.252 113 N CA 0.677 53.770 53.050 0.072 0.000 0.917 113 N CB 0.874 39.394 38.487 0.055 0.000 1.117 113 N HN 0.142 nan 8.380 nan 0.000 0.442 114 A N 2.027 124.877 122.820 0.050 0.000 1.954 114 A HA -0.201 4.119 4.320 -0.000 0.000 0.222 114 A C 1.800 179.405 177.584 0.036 0.000 1.199 114 A CA 2.389 54.451 52.037 0.042 0.000 0.657 114 A CB -1.016 18.002 19.000 0.030 0.000 0.823 114 A HN 0.736 nan 8.150 nan 0.000 0.463 115 G N -3.084 105.736 108.800 0.034 0.000 3.042 115 G HA2 0.395 4.355 3.960 -0.000 0.000 0.212 115 G HA3 0.395 4.355 3.960 -0.000 0.000 0.212 115 G C 1.140 176.059 174.900 0.030 0.000 1.166 115 G CA 0.712 45.828 45.100 0.027 0.000 0.767 115 G HN 1.760 nan 8.290 nan 0.000 0.546 116 G N -0.637 108.191 108.800 0.046 0.000 2.157 116 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.239 116 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.239 116 G C 0.333 175.291 174.900 0.096 0.000 0.982 116 G CA 0.732 45.870 45.100 0.063 0.000 0.650 116 G HN 1.662 nan 8.290 nan 0.000 0.527 117 S N -2.261 113.489 115.700 0.084 0.000 2.651 117 S HA 0.674 5.144 4.470 -0.000 0.000 0.279 117 S C 0.706 175.361 174.600 0.091 0.000 1.148 117 S CA 0.277 58.537 58.200 0.101 0.000 0.837 117 S CB 1.779 65.030 63.200 0.084 0.000 1.138 117 S HN 1.392 nan 8.310 nan 0.000 0.478 118 V N 1.359 121.335 119.914 0.103 0.000 2.913 118 V HA -0.007 4.113 4.120 -0.000 0.000 0.260 118 V C 1.698 177.859 176.094 0.112 0.000 1.098 118 V CA 1.457 63.826 62.300 0.115 0.000 1.121 118 V CB -0.891 31.002 31.823 0.117 0.000 0.714 118 V HN 0.811 nan 8.190 nan 0.000 0.487 119 K N 0.246 120.694 120.400 0.079 0.000 2.288 119 K HA -0.080 4.240 4.320 -0.000 0.000 0.201 119 K C 1.618 178.232 176.600 0.023 0.000 1.048 119 K CA 1.191 57.508 56.287 0.050 0.000 0.956 119 K CB -0.483 32.040 32.500 0.038 0.000 0.746 119 K HN 0.538 nan 8.250 nan 0.000 0.461 120 D N 0.675 121.092 120.400 0.029 0.000 2.218 120 D HA -0.128 4.512 4.640 -0.000 0.000 0.204 120 D C 1.948 178.244 176.300 -0.008 0.000 0.976 120 D CA 0.837 54.846 54.000 0.014 0.000 0.853 120 D CB 0.010 40.824 40.800 0.024 0.000 0.939 120 D HN 0.195 nan 8.370 nan 0.000 0.481 121 R N 0.384 120.872 120.500 -0.019 0.000 2.064 121 R HA -0.030 4.310 4.340 -0.000 0.000 0.228 121 R C 2.670 178.903 176.300 -0.112 0.000 1.144 121 R CA 1.203 57.257 56.100 -0.076 0.000 0.932 121 R CB -0.530 29.692 30.300 -0.129 0.000 0.833 121 R HN 0.309 nan 8.270 nan 0.000 0.429 122 I N -0.992 119.503 120.570 -0.124 0.000 2.454 122 I HA -0.167 4.003 4.170 -0.000 0.000 0.254 122 I C 1.736 177.808 176.117 -0.076 0.000 1.156 122 I CA 1.490 62.718 61.300 -0.120 0.000 1.433 122 I CB -0.192 37.754 38.000 -0.089 0.000 1.082 122 I HN -0.058 nan 8.210 nan 0.000 0.432 123 S N 1.661 117.331 115.700 -0.049 0.000 2.345 123 S HA -0.103 4.366 4.470 -0.000 0.000 0.220 123 S C 1.890 176.469 174.600 -0.035 0.000 1.031 123 S CA 1.605 59.783 58.200 -0.037 0.000 0.996 123 S CB -0.628 62.563 63.200 -0.016 0.000 0.882 123 S HN 0.525 nan 8.310 nan 0.000 0.445 124 L N 2.144 123.351 121.223 -0.027 0.000 2.012 124 L HA -0.053 4.287 4.340 -0.000 0.000 0.210 124 L C 2.250 179.102 176.870 -0.030 0.000 1.073 124 L CA 1.822 56.653 54.840 -0.017 0.000 0.748 124 L CB -0.583 41.468 42.059 -0.013 0.000 0.891 124 L HN 0.074 nan 8.230 nan 0.000 0.431 125 R N -0.729 119.740 120.500 -0.053 0.000 2.092 125 R HA -0.076 4.264 4.340 -0.000 0.000 0.231 125 R C 2.135 178.401 176.300 -0.057 0.000 1.119 125 R CA 1.889 57.954 56.100 -0.059 0.000 0.970 125 R CB -0.438 29.807 30.300 -0.092 0.000 0.864 125 R HN 0.458 nan 8.270 nan 0.000 0.440 126 M N -0.815 118.745 119.600 -0.067 0.000 2.254 126 M HA -0.036 4.444 4.480 -0.000 0.000 0.265 126 M C 1.895 178.143 176.300 -0.087 0.000 1.066 126 M CA 1.289 56.545 55.300 -0.073 0.000 1.123 126 M CB -0.056 32.499 32.600 -0.074 0.000 1.388 126 M HN 0.140 nan 8.290 nan 0.000 0.425 127 I N -0.222 120.299 120.570 -0.081 0.000 2.233 127 I HA -0.242 3.928 4.170 -0.000 0.000 0.243 127 I C 2.118 178.196 176.117 -0.066 0.000 1.093 127 I CA 1.301 62.537 61.300 -0.107 0.000 1.380 127 I CB -0.290 37.674 38.000 -0.060 0.000 1.067 127 I HN 0.298 nan 8.210 nan 0.000 0.413 128 E N 0.741 120.927 120.200 -0.023 0.000 2.077 128 E HA -0.249 4.101 4.350 -0.000 0.000 0.193 128 E C 1.669 178.267 176.600 -0.003 0.000 0.989 128 E CA 1.396 57.797 56.400 0.002 0.000 0.800 128 E CB 0.002 29.711 29.700 0.015 0.000 0.746 128 E HN 0.396 nan 8.360 nan 0.000 0.452 129 D N -0.018 120.375 120.400 -0.011 0.000 2.144 129 D HA -0.106 4.534 4.640 -0.000 0.000 0.199 129 D C 1.719 177.995 176.300 -0.040 0.000 0.984 129 D CA 1.136 55.136 54.000 -0.001 0.000 0.834 129 D CB -0.141 40.657 40.800 -0.004 0.000 0.955 129 D HN 0.167 nan 8.370 nan 0.000 0.465 130 A N 0.515 123.286 122.820 -0.081 0.000 2.014 130 A HA -0.118 4.202 4.320 -0.000 0.000 0.218 130 A C 2.006 179.514 177.584 -0.125 0.000 1.163 130 A CA 1.004 52.963 52.037 -0.131 0.000 0.652 130 A CB -0.231 18.639 19.000 -0.216 0.000 0.808 130 A HN 0.170 nan 8.150 nan 0.000 0.449 131 E N -0.649 119.501 120.200 -0.083 0.000 2.051 131 E HA -0.109 4.241 4.350 -0.000 0.000 0.189 131 E C 2.279 178.859 176.600 -0.032 0.000 0.979 131 E CA 0.711 57.088 56.400 -0.038 0.000 0.803 131 E CB -0.169 29.542 29.700 0.018 0.000 0.761 131 E HN 0.521 nan 8.360 nan 0.000 0.451 132 R N 1.018 121.498 120.500 -0.033 0.000 2.105 132 R HA -0.186 4.154 4.340 -0.000 0.000 0.239 132 R C 1.673 177.934 176.300 -0.066 0.000 1.135 132 R CA 1.526 57.595 56.100 -0.052 0.000 0.967 132 R CB -0.060 30.200 30.300 -0.066 0.000 0.861 132 R HN 0.084 nan 8.270 nan 0.000 0.442 133 D N -1.252 119.112 120.400 -0.061 0.000 2.218 133 D HA -0.083 4.557 4.640 -0.000 0.000 0.204 133 D C 1.183 177.456 176.300 -0.046 0.000 0.976 133 D CA 1.620 55.586 54.000 -0.056 0.000 0.853 133 D CB 0.058 40.824 40.800 -0.056 0.000 0.939 133 D HN 0.568 nan 8.370 nan 0.000 0.481 134 G N -1.313 107.460 108.800 -0.045 0.000 2.213 134 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.236 134 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.236 134 G C 1.381 176.263 174.900 -0.030 0.000 0.991 134 G CA 0.906 45.989 45.100 -0.028 0.000 0.629 134 G HN 0.365 nan 8.290 nan 0.000 0.517 135 T N 0.039 114.555 114.554 -0.063 0.000 2.668 135 T HA 0.086 4.436 4.350 -0.000 0.000 0.262 135 T C 1.005 175.575 174.700 -0.217 0.000 1.045 135 T CA 1.395 63.438 62.100 -0.094 0.000 1.152 135 T CB -0.016 68.767 68.868 -0.141 0.000 0.864 135 T HN 0.406 nan 8.240 nan 0.000 0.419 136 L N 2.937 123.974 121.223 -0.311 0.000 2.268 136 L HA 0.311 4.651 4.340 -0.000 0.000 0.289 136 L C -0.299 176.529 176.870 -0.071 0.000 1.064 136 L CA -0.184 54.428 54.840 -0.380 0.000 0.824 136 L CB 0.011 41.789 42.059 -0.469 0.000 1.202 136 L HN -0.008 nan 8.230 nan 0.000 0.433 137 K N 5.900 126.329 120.400 0.048 0.000 2.098 137 K HA 0.473 4.793 4.320 -0.000 0.000 0.261 137 K C -2.365 174.384 176.600 0.249 0.000 0.987 137 K CA -1.784 54.581 56.287 0.130 0.000 0.916 137 K CB 0.412 32.979 32.500 0.111 0.000 1.039 137 K HN 0.369 nan 8.250 nan 0.000 0.455 138 P HA -0.092 nan 4.420 nan 0.000 0.264 138 P C 0.536 177.893 177.300 0.094 0.000 1.183 138 P CA 1.076 64.224 63.100 0.079 0.000 0.763 138 P CB 0.422 32.123 31.700 0.002 0.000 0.807 139 G N 1.602 110.428 108.800 0.043 0.000 2.184 139 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.264 139 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.264 139 G C 0.219 175.234 174.900 0.192 0.000 0.975 139 G CA -0.061 45.088 45.100 0.082 0.000 0.642 139 G HN 0.476 nan 8.290 nan 0.000 0.536 140 D N 0.479 121.076 120.400 0.328 0.000 2.363 140 D HA 0.524 5.164 4.640 -0.000 0.000 0.240 140 D C 0.784 177.222 176.300 0.231 0.000 1.236 140 D CA 0.718 54.871 54.000 0.255 0.000 0.927 140 D CB 0.519 41.478 40.800 0.265 0.000 1.150 140 D HN 0.094 nan 8.370 nan 0.000 0.458 141 T N 0.634 115.268 114.554 0.135 0.000 2.824 141 T HA 0.561 4.911 4.350 -0.000 0.000 0.280 141 T C 0.131 174.856 174.700 0.043 0.000 0.995 141 T CA -0.513 61.633 62.100 0.077 0.000 1.009 141 T CB 0.636 69.518 68.868 0.023 0.000 0.955 141 T HN 0.119 nan 8.240 nan 0.000 0.452 142 I N 3.703 124.280 120.570 0.011 0.000 2.355 142 I HA 0.444 4.614 4.170 -0.000 0.000 0.288 142 I C -0.446 175.649 176.117 -0.037 0.000 0.999 142 I CA -0.674 60.607 61.300 -0.031 0.000 1.163 142 I CB 1.227 39.184 38.000 -0.073 0.000 1.316 142 I HN 0.428 nan 8.210 nan 0.000 0.454 143 I N 5.733 126.261 120.570 -0.071 0.000 2.377 143 I HA 0.367 4.537 4.170 -0.000 0.000 0.293 143 I C -0.344 175.714 176.117 -0.099 0.000 0.987 143 I CA -0.413 60.835 61.300 -0.086 0.000 1.185 143 I CB 1.766 39.688 38.000 -0.131 0.000 1.341 143 I HN 0.506 nan 8.210 nan 0.000 0.455 144 E N 8.925 129.089 120.200 -0.059 0.000 2.263 144 E HA 0.430 4.780 4.350 -0.000 0.000 0.268 144 E C -2.701 173.889 176.600 -0.015 0.000 0.884 144 E CA -2.130 54.245 56.400 -0.040 0.000 0.766 144 E CB 2.301 31.993 29.700 -0.014 0.000 1.196 144 E HN 0.126 nan 8.360 nan 0.000 0.416 145 P HA 0.271 nan 4.420 nan 0.000 0.283 145 P C -0.962 176.329 177.300 -0.015 0.000 1.412 145 P CA -0.230 62.824 63.100 -0.076 0.000 0.912 145 P CB 0.841 32.451 31.700 -0.149 0.000 1.132 146 T N 1.268 115.876 114.554 0.090 0.000 3.310 146 T HA 0.077 4.427 4.350 -0.000 0.000 0.420 146 T C 0.412 175.205 174.700 0.156 0.000 1.653 146 T CA -0.201 62.015 62.100 0.193 0.000 1.062 146 T CB -0.435 68.548 68.868 0.192 0.000 1.637 146 T HN 0.220 nan 8.240 nan 0.000 0.466 147 S N 1.718 117.520 115.700 0.171 0.000 2.557 147 S HA 0.462 4.932 4.470 -0.000 0.000 0.223 147 S C 1.245 175.903 174.600 0.097 0.000 0.969 147 S CA 0.228 58.498 58.200 0.116 0.000 0.927 147 S CB 0.377 63.644 63.200 0.111 0.000 0.806 147 S HN 1.075 nan 8.310 nan 0.000 0.489 148 G N 1.986 110.857 108.800 0.119 0.000 2.570 148 G HA2 0.193 4.153 3.960 -0.000 0.000 0.276 148 G HA3 0.193 4.153 3.960 -0.000 0.000 0.276 148 G C 0.661 175.602 174.900 0.067 0.000 1.346 148 G CA -0.559 44.603 45.100 0.104 0.000 1.034 148 G HN 0.267 nan 8.290 nan 0.000 0.512 149 N N -0.662 118.076 118.700 0.063 0.000 2.272 149 N HA -0.111 4.629 4.740 -0.000 0.000 0.185 149 N C 2.248 177.779 175.510 0.034 0.000 1.014 149 N CA 1.477 54.553 53.050 0.044 0.000 0.870 149 N CB -0.251 38.271 38.487 0.057 0.000 0.975 149 N HN 0.401 nan 8.380 nan 0.000 0.433 150 T N -0.174 114.398 114.554 0.031 0.000 2.915 150 T HA -0.027 4.323 4.350 -0.000 0.000 0.269 150 T C 1.891 176.601 174.700 0.017 0.000 1.071 150 T CA 1.148 63.255 62.100 0.012 0.000 1.132 150 T CB -0.345 68.516 68.868 -0.011 0.000 0.878 150 T HN 0.374 nan 8.240 nan 0.000 0.479 151 G N 1.333 110.153 108.800 0.032 0.000 2.402 151 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.216 151 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.216 151 G C 1.491 176.405 174.900 0.024 0.000 1.162 151 G CA 0.356 45.475 45.100 0.032 0.000 0.777 151 G HN 0.479 nan 8.290 nan 0.000 0.539 152 I N 1.262 121.845 120.570 0.022 0.000 2.202 152 I HA -0.057 4.113 4.170 -0.000 0.000 0.242 152 I C 3.099 179.226 176.117 0.017 0.000 1.091 152 I CA 0.950 62.259 61.300 0.015 0.000 1.368 152 I CB -0.503 37.502 38.000 0.008 0.000 1.058 152 I HN 0.237 nan 8.210 nan 0.000 0.410 153 G N 1.270 110.081 108.800 0.017 0.000 2.446 153 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.217 153 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.217 153 G C 1.713 176.622 174.900 0.016 0.000 1.168 153 G CA 0.694 45.803 45.100 0.016 0.000 0.771 153 G HN 0.263 nan 8.290 nan 0.000 0.551 154 L N 0.684 121.914 121.223 0.012 0.000 2.056 154 L HA -0.022 4.318 4.340 -0.000 0.000 0.207 154 L C 3.431 180.319 176.870 0.030 0.000 1.078 154 L CA 0.960 55.807 54.840 0.012 0.000 0.749 154 L CB -0.439 41.619 42.059 -0.001 0.000 0.901 154 L HN 0.302 nan 8.230 nan 0.000 0.433 155 A N 0.225 123.061 122.820 0.027 0.000 1.865 155 A HA -0.253 4.067 4.320 -0.000 0.000 0.217 155 A C 2.212 179.817 177.584 0.034 0.000 1.191 155 A CA 2.009 54.065 52.037 0.031 0.000 0.623 155 A CB -0.822 18.192 19.000 0.023 0.000 0.826 155 A HN 0.328 nan 8.150 nan 0.000 0.444 156 L N -0.074 121.165 121.223 0.028 0.000 1.970 156 L HA -0.098 4.242 4.340 -0.000 0.000 0.212 156 L C 2.624 179.515 176.870 0.034 0.000 1.071 156 L CA 2.631 57.486 54.840 0.026 0.000 0.751 156 L CB -1.134 40.938 42.059 0.021 0.000 0.889 156 L HN 0.342 nan 8.230 nan 0.000 0.432 157 A N -0.563 122.282 122.820 0.042 0.000 1.972 157 A HA -0.062 4.258 4.320 -0.000 0.000 0.219 157 A C 2.432 180.076 177.584 0.101 0.000 1.169 157 A CA 1.865 53.938 52.037 0.060 0.000 0.635 157 A CB -1.153 17.882 19.000 0.058 0.000 0.810 157 A HN 0.663 nan 8.150 nan 0.000 0.446 158 A N -0.049 122.839 122.820 0.113 0.000 1.873 158 A HA 0.177 4.497 4.320 -0.000 0.000 0.215 158 A C 2.509 180.141 177.584 0.080 0.000 1.186 158 A CA 1.994 54.133 52.037 0.170 0.000 0.616 158 A CB -1.057 18.027 19.000 0.140 0.000 0.823 158 A HN 1.078 nan 8.150 nan 0.000 0.442 159 A N -0.636 122.210 122.820 0.045 0.000 1.972 159 A HA 0.035 4.355 4.320 -0.000 0.000 0.219 159 A C 2.185 179.763 177.584 -0.010 0.000 1.169 159 A CA 1.809 53.854 52.037 0.013 0.000 0.635 159 A CB -0.731 18.276 19.000 0.013 0.000 0.810 159 A HN 0.389 nan 8.150 nan 0.000 0.446 160 V N 0.087 120.000 119.914 -0.003 0.000 2.346 160 V HA -0.139 3.981 4.120 -0.000 0.000 0.244 160 V C 2.409 178.469 176.094 -0.057 0.000 1.037 160 V CA 1.678 63.967 62.300 -0.019 0.000 1.029 160 V CB -0.700 31.121 31.823 -0.003 0.000 0.663 160 V HN 0.466 nan 8.190 nan 0.000 0.454 161 R N 0.516 120.970 120.500 -0.076 0.000 2.275 161 R HA 0.179 4.519 4.340 -0.000 0.000 0.199 161 R C 1.534 177.583 176.300 -0.418 0.000 0.989 161 R CA 0.835 56.810 56.100 -0.208 0.000 1.016 161 R CB -0.462 29.741 30.300 -0.161 0.000 0.918 161 R HN 0.630 nan 8.270 nan 0.000 0.473 162 G N 0.914 109.534 108.800 -0.300 0.000 2.203 162 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.231 162 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.231 162 G C -0.528 174.166 174.900 -0.343 0.000 1.058 162 G CA -0.296 44.633 45.100 -0.285 0.000 0.781 162 G HN 0.340 nan 8.290 nan 0.000 0.496 163 Y N -0.724 119.577 120.300 0.001 0.000 2.446 163 Y HA 0.635 5.185 4.550 -0.000 0.000 0.338 163 Y C 0.915 176.818 175.900 0.006 0.000 1.055 163 Y CA -1.166 56.937 58.100 0.006 0.000 1.101 163 Y CB 1.214 39.676 38.460 0.004 0.000 1.221 163 Y HN 0.212 nan 8.280 nan 0.000 0.460 164 R N 1.748 122.363 120.500 0.191 0.000 2.441 164 R HA 0.469 4.808 4.340 -0.000 0.000 0.284 164 R C -1.402 174.953 176.300 0.092 0.000 1.070 164 R CA -0.162 55.999 56.100 0.102 0.000 1.047 164 R CB 0.667 31.010 30.300 0.072 0.000 1.016 164 R HN 0.795 nan 8.270 nan 0.000 0.477 165 C N 6.440 125.776 119.300 0.060 0.000 2.441 165 C HA 0.608 5.068 4.460 -0.000 0.000 0.318 165 C C -0.738 174.266 174.990 0.023 0.000 1.222 165 C CA -0.632 58.410 59.018 0.041 0.000 1.474 165 C CB 0.307 28.074 27.740 0.045 0.000 2.125 165 C HN 0.836 nan 8.230 nan 0.000 0.479 166 I N 6.873 127.449 120.570 0.010 0.000 2.468 166 I HA 0.396 4.566 4.170 -0.000 0.000 0.284 166 I C -0.766 175.354 176.117 0.004 0.000 1.038 166 I CA -0.312 60.992 61.300 0.006 0.000 1.083 166 I CB 1.352 39.349 38.000 -0.004 0.000 1.223 166 I HN 0.419 nan 8.210 nan 0.000 0.443 167 I N 7.002 127.582 120.570 0.018 0.000 2.385 167 I HA 0.355 4.525 4.170 -0.000 0.000 0.294 167 I C -0.180 175.961 176.117 0.041 0.000 0.988 167 I CA -0.523 60.794 61.300 0.028 0.000 1.265 167 I CB 1.847 39.870 38.000 0.038 0.000 1.388 167 I HN 0.139 nan 8.210 nan 0.000 0.480 168 V N 7.292 127.237 119.914 0.051 0.000 2.407 168 V HA 0.608 4.728 4.120 -0.000 0.000 0.291 168 V C -0.080 176.116 176.094 0.170 0.000 1.018 168 V CA -0.564 61.786 62.300 0.083 0.000 0.842 168 V CB 1.143 32.999 31.823 0.056 0.000 0.996 168 V HN 0.777 nan 8.190 nan 0.000 0.426 169 M N 4.633 124.348 119.600 0.193 0.000 2.667 169 M HA 0.794 5.274 4.480 -0.000 0.000 0.286 169 M C -3.010 173.376 176.300 0.143 0.000 1.270 169 M CA -2.109 53.345 55.300 0.257 0.000 0.826 169 M CB 2.208 34.906 32.600 0.164 0.000 1.743 169 M HN 0.182 nan 8.290 nan 0.000 0.460 170 P HA -0.050 nan 4.420 nan 0.000 0.282 170 P C -0.252 177.054 177.300 0.009 0.000 1.273 170 P CA 0.190 63.266 63.100 -0.040 0.000 0.809 170 P CB 0.200 31.843 31.700 -0.095 0.000 1.246 171 E N -1.151 119.048 120.200 -0.001 0.000 2.474 171 E HA 0.035 4.385 4.350 -0.000 0.000 0.195 171 E C 0.376 176.986 176.600 0.018 0.000 1.039 171 E CA 0.257 56.664 56.400 0.012 0.000 0.881 171 E CB -0.013 29.690 29.700 0.006 0.000 0.970 171 E HN 0.133 nan 8.360 nan 0.000 0.486 172 K N 0.220 120.632 120.400 0.020 0.000 3.590 172 K HA 0.319 4.639 4.320 -0.000 0.000 0.170 172 K C -0.016 176.609 176.600 0.041 0.000 1.138 172 K CA -0.279 56.027 56.287 0.032 0.000 1.560 172 K CB -0.075 32.448 32.500 0.037 0.000 2.149 172 K HN -0.087 nan 8.250 nan 0.000 0.487 173 M N 0.788 120.420 119.600 0.054 0.000 4.047 173 M HA -0.160 4.320 4.480 -0.000 0.000 0.157 173 M C -0.860 175.468 176.300 0.046 0.000 1.532 173 M CA 0.102 55.437 55.300 0.058 0.000 1.097 173 M CB -1.467 31.167 32.600 0.057 0.000 1.346 173 M HN 0.445 nan 8.290 nan 0.000 0.190 174 S N 2.896 118.623 115.700 0.044 0.000 2.558 174 S HA 0.126 4.596 4.470 -0.000 0.000 0.287 174 S C 1.272 175.871 174.600 -0.002 0.000 1.321 174 S CA -0.020 58.191 58.200 0.018 0.000 1.048 174 S CB 0.643 63.837 63.200 -0.009 0.000 0.844 174 S HN 0.722 nan 8.310 nan 0.000 0.512 175 S N 1.551 117.245 115.700 -0.010 0.000 2.406 175 S HA -0.076 4.394 4.470 -0.000 0.000 0.228 175 S C 1.790 176.369 174.600 -0.035 0.000 1.020 175 S CA 0.711 58.902 58.200 -0.015 0.000 0.965 175 S CB -0.275 62.918 63.200 -0.012 0.000 0.798 175 S HN 0.668 nan 8.310 nan 0.000 0.488 176 E N 1.684 121.848 120.200 -0.061 0.000 2.097 176 E HA -0.144 4.206 4.350 -0.000 0.000 0.196 176 E C 1.954 178.506 176.600 -0.079 0.000 1.000 176 E CA 1.370 57.716 56.400 -0.089 0.000 0.804 176 E CB -0.082 29.530 29.700 -0.148 0.000 0.740 176 E HN 0.445 nan 8.360 nan 0.000 0.454 177 K N -0.647 119.712 120.400 -0.068 0.000 2.137 177 K HA 0.037 4.357 4.320 -0.000 0.000 0.202 177 K C 2.091 178.680 176.600 -0.018 0.000 1.052 177 K CA 0.778 57.037 56.287 -0.047 0.000 0.961 177 K CB 0.075 32.554 32.500 -0.034 0.000 0.741 177 K HN -0.034 nan 8.250 nan 0.000 0.452 178 V N 2.308 122.217 119.914 -0.009 0.000 2.358 178 V HA -0.231 3.889 4.120 -0.000 0.000 0.246 178 V C 1.621 177.713 176.094 -0.002 0.000 1.047 178 V CA 1.826 64.127 62.300 0.003 0.000 1.035 178 V CB -0.331 31.497 31.823 0.009 0.000 0.658 178 V HN 0.296 nan 8.190 nan 0.000 0.452 179 D N -0.211 120.183 120.400 -0.010 0.000 2.178 179 D HA -0.095 4.545 4.640 -0.000 0.000 0.202 179 D C 2.149 178.442 176.300 -0.012 0.000 0.974 179 D CA 1.044 55.038 54.000 -0.011 0.000 0.841 179 D CB 0.116 40.907 40.800 -0.016 0.000 0.953 179 D HN 0.331 nan 8.370 nan 0.000 0.478 180 V N 1.257 121.161 119.914 -0.018 0.000 2.379 180 V HA -0.177 3.943 4.120 -0.000 0.000 0.245 180 V C 2.645 178.736 176.094 -0.006 0.000 1.044 180 V CA 0.923 63.213 62.300 -0.016 0.000 1.036 180 V CB -0.300 31.507 31.823 -0.026 0.000 0.664 180 V HN 0.171 nan 8.190 nan 0.000 0.453 181 L N -0.459 120.763 121.223 -0.002 0.000 2.017 181 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 181 L C 2.792 179.667 176.870 0.009 0.000 1.073 181 L CA 1.756 56.600 54.840 0.007 0.000 0.745 181 L CB -0.546 41.521 42.059 0.013 0.000 0.894 181 L HN 0.241 nan 8.230 nan 0.000 0.432 182 R N -0.259 120.245 120.500 0.007 0.000 2.120 182 R HA -0.121 4.219 4.340 -0.000 0.000 0.234 182 R C 2.312 178.615 176.300 0.005 0.000 1.123 182 R CA 1.167 57.271 56.100 0.007 0.000 0.975 182 R CB -0.429 29.875 30.300 0.005 0.000 0.866 182 R HN 0.355 nan 8.270 nan 0.000 0.446 183 A N 1.036 123.857 122.820 0.002 0.000 1.968 183 A HA -0.035 4.285 4.320 -0.000 0.000 0.217 183 A C 1.958 179.544 177.584 0.003 0.000 1.169 183 A CA 0.853 52.890 52.037 0.001 0.000 0.638 183 A CB -0.227 18.771 19.000 -0.003 0.000 0.812 183 A HN 0.177 nan 8.150 nan 0.000 0.446 184 L N -0.976 120.250 121.223 0.006 0.000 2.610 184 L HA 0.160 4.500 4.340 -0.000 0.000 0.232 184 L C 1.642 178.520 176.870 0.013 0.000 1.149 184 L CA 0.556 55.402 54.840 0.010 0.000 0.872 184 L CB -0.193 41.873 42.059 0.012 0.000 0.992 184 L HN 0.581 nan 8.230 nan 0.000 0.447 185 G N -0.147 108.660 108.800 0.011 0.000 2.157 185 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.248 185 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.248 185 G C 0.367 175.277 174.900 0.017 0.000 0.979 185 G CA -0.010 45.097 45.100 0.013 0.000 0.650 185 G HN 0.492 nan 8.290 nan 0.000 0.529 186 A N 0.181 123.012 122.820 0.018 0.000 2.409 186 A HA 0.597 4.917 4.320 -0.000 0.000 0.262 186 A C 0.476 178.071 177.584 0.019 0.000 1.113 186 A CA 0.029 52.078 52.037 0.021 0.000 0.790 186 A CB 0.308 19.321 19.000 0.022 0.000 1.046 186 A HN 0.494 nan 8.150 nan 0.000 0.496 187 E N 1.668 121.880 120.200 0.019 0.000 2.289 187 E HA 0.351 4.701 4.350 -0.000 0.000 0.278 187 E C -0.792 175.820 176.600 0.020 0.000 1.032 187 E CA 0.113 56.523 56.400 0.018 0.000 0.854 187 E CB 0.995 30.704 29.700 0.016 0.000 1.046 187 E HN 0.566 nan 8.360 nan 0.000 0.409 188 I N 2.731 123.314 120.570 0.022 0.000 2.412 188 I HA 0.270 4.440 4.170 -0.000 0.000 0.296 188 I C -0.504 175.631 176.117 0.029 0.000 0.987 188 I CA -0.990 60.326 61.300 0.028 0.000 1.180 188 I CB 1.693 39.710 38.000 0.028 0.000 1.340 188 I HN 0.185 nan 8.210 nan 0.000 0.455 189 V N 6.416 126.353 119.914 0.037 0.000 2.407 189 V HA 0.428 4.548 4.120 -0.000 0.000 0.291 189 V C -0.120 176.006 176.094 0.052 0.000 1.018 189 V CA -0.797 61.526 62.300 0.039 0.000 0.842 189 V CB 1.651 33.496 31.823 0.037 0.000 0.996 189 V HN 0.605 nan 8.190 nan 0.000 0.426 190 R N 2.773 123.298 120.500 0.043 0.000 2.312 190 R HA 0.567 4.907 4.340 -0.000 0.000 0.311 190 R C 0.153 176.478 176.300 0.042 0.000 1.004 190 R CA -0.312 55.814 56.100 0.044 0.000 0.902 190 R CB 1.754 32.073 30.300 0.031 0.000 1.073 190 R HN 0.838 nan 8.270 nan 0.000 0.457 191 T N -0.457 114.125 114.554 0.046 0.000 2.888 191 T HA 0.394 4.744 4.350 -0.000 0.000 0.284 191 T C -1.540 173.168 174.700 0.013 0.000 1.017 191 T CA -1.780 60.342 62.100 0.038 0.000 1.022 191 T CB 2.186 71.093 68.868 0.065 0.000 1.013 191 T HN 0.215 nan 8.240 nan 0.000 0.465 192 P HA 0.026 nan 4.420 nan 0.000 0.199 192 P C 1.224 178.514 177.300 -0.017 0.000 1.118 192 P CA 2.073 65.171 63.100 -0.003 0.000 0.913 192 P CB -1.142 30.556 31.700 -0.003 0.000 0.738 202 S N -1.168 114.551 115.700 0.032 0.000 2.431 202 S HA 0.002 4.472 4.470 -0.000 0.000 0.210 202 S C 1.938 176.621 174.600 0.137 0.000 1.013 202 S CA 1.686 59.910 58.200 0.040 0.000 0.920 202 S CB -0.992 62.208 63.200 -0.000 0.000 0.882 202 S HN 1.188 nan 8.310 nan 0.000 0.567 203 H N 0.506 119.579 119.070 0.006 0.000 2.462 203 H HA 0.219 4.775 4.556 -0.000 0.000 0.292 203 H C 1.815 177.182 175.328 0.065 0.000 1.049 203 H CA 0.838 56.909 56.048 0.038 0.000 1.334 203 H CB -0.347 29.451 29.762 0.059 0.000 1.404 203 H HN 0.260 nan 8.280 nan 0.000 0.544 204 V N 1.462 121.413 119.914 0.062 0.000 2.427 204 V HA -0.146 3.974 4.120 -0.000 0.000 0.248 204 V C 2.822 178.956 176.094 0.066 0.000 1.051 204 V CA 1.697 63.998 62.300 0.002 0.000 1.048 204 V CB -0.793 31.023 31.823 -0.011 0.000 0.666 204 V HN 0.751 nan 8.190 nan 0.000 0.456 205 G N -0.013 108.756 108.800 -0.052 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 1.614 176.554 174.900 0.066 0.000 1.150 205 G CA 1.172 46.235 45.100 -0.062 0.000 0.776 205 G HN 0.403 nan 8.290 nan 0.000 0.542 206 V N 1.435 121.389 119.914 0.067 0.000 2.515 206 V HA -0.059 4.061 4.120 -0.000 0.000 0.250 206 V C 3.241 179.377 176.094 0.069 0.000 1.058 206 V CA 1.688 64.028 62.300 0.067 0.000 1.064 206 V CB -0.701 31.160 31.823 0.065 0.000 0.675 206 V HN 0.472 nan 8.190 nan 0.000 0.461 207 A N -0.364 122.504 122.820 0.079 0.000 1.851 207 A HA -0.245 4.075 4.320 -0.000 0.000 0.216 207 A C 2.118 179.698 177.584 -0.006 0.000 1.195 207 A CA 1.852 53.897 52.037 0.014 0.000 0.622 207 A CB -0.861 18.143 19.000 0.006 0.000 0.831 207 A HN 0.639 nan 8.150 nan 0.000 0.444 208 W N 0.157 121.470 121.300 0.022 0.000 2.392 208 W HA -0.109 4.551 4.660 -0.000 0.000 0.279 208 W C 2.576 179.111 176.519 0.026 0.000 1.225 208 W CA 1.642 59.017 57.345 0.050 0.000 1.233 208 W CB -0.264 29.257 29.460 0.103 0.000 1.122 208 W HN 0.472 nan 8.180 nan 0.000 0.561 209 R N 0.581 121.191 120.500 0.183 0.000 2.062 209 R HA -0.165 4.175 4.340 -0.000 0.000 0.231 209 R C 2.354 178.684 176.300 0.050 0.000 1.136 209 R CA 1.402 57.566 56.100 0.106 0.000 0.948 209 R CB -0.808 29.534 30.300 0.071 0.000 0.845 209 R HN 0.162 nan 8.270 nan 0.000 0.430 210 L N 1.147 122.382 121.223 0.020 0.000 2.079 210 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 210 L C 2.770 179.613 176.870 -0.046 0.000 1.081 210 L CA 1.562 56.394 54.840 -0.013 0.000 0.752 210 L CB -0.466 41.580 42.059 -0.022 0.000 0.896 210 L HN 0.263 nan 8.230 nan 0.000 0.433 211 K N 0.275 120.624 120.400 -0.085 0.000 2.103 211 K HA -0.186 4.134 4.320 -0.000 0.000 0.207 211 K C 1.718 178.270 176.600 -0.079 0.000 1.048 211 K CA 1.547 57.751 56.287 -0.138 0.000 0.930 211 K CB 0.018 32.359 32.500 -0.264 0.000 0.716 211 K HN 0.367 nan 8.250 nan 0.000 0.444 212 N N 0.778 119.468 118.700 -0.016 0.000 2.446 212 N HA -0.077 4.663 4.740 -0.000 0.000 0.179 212 N C 0.794 176.303 175.510 -0.002 0.000 1.054 212 N CA 0.851 53.907 53.050 0.009 0.000 0.905 212 N CB 0.272 38.792 38.487 0.055 0.000 0.973 212 N HN 0.410 nan 8.380 nan 0.000 0.448 213 E N 0.115 120.311 120.200 -0.007 0.000 2.447 213 E HA 0.188 4.538 4.350 -0.000 0.000 0.195 213 E C 0.084 176.674 176.600 -0.017 0.000 1.028 213 E CA 0.234 56.631 56.400 -0.006 0.000 0.876 213 E CB 0.763 30.465 29.700 0.002 0.000 0.885 213 E HN 0.269 nan 8.360 nan 0.000 0.500 214 I N 2.358 122.907 120.570 -0.034 0.000 2.382 214 I HA 0.266 4.436 4.170 -0.000 0.000 0.286 214 I C -2.502 173.580 176.117 -0.058 0.000 1.002 214 I CA -2.734 58.542 61.300 -0.040 0.000 1.135 214 I CB 1.546 39.520 38.000 -0.042 0.000 1.288 214 I HN -0.303 nan 8.210 nan 0.000 0.448 215 P HA 0.076 nan 4.420 nan 0.000 0.267 215 P C -0.322 176.938 177.300 -0.068 0.000 1.200 215 P CA 0.101 63.172 63.100 -0.049 0.000 0.772 215 P CB 0.273 31.959 31.700 -0.023 0.000 0.855 216 N N -1.162 117.478 118.700 -0.100 0.000 2.754 216 N HA -0.137 4.602 4.740 -0.000 0.000 0.248 216 N C -0.685 174.681 175.510 -0.240 0.000 1.093 216 N CA 0.936 53.913 53.050 -0.121 0.000 0.699 216 N CB -1.706 36.785 38.487 0.007 0.000 1.016 216 N HN 0.288 nan 8.380 nan 0.000 0.552 217 S N 0.100 115.580 115.700 -0.367 0.000 2.578 217 S HA 0.517 4.987 4.470 -0.000 0.000 0.283 217 S C -0.245 173.952 174.600 -0.672 0.000 1.195 217 S CA -0.438 57.550 58.200 -0.354 0.000 1.050 217 S CB 1.577 64.647 63.200 -0.217 0.000 1.012 217 S HN 0.226 nan 8.310 nan 0.000 0.511 218 H N 1.131 120.122 119.070 -0.132 0.000 2.947 218 H HA 0.382 4.938 4.556 -0.000 0.000 0.354 218 H C -1.160 174.048 175.328 -0.200 0.000 1.085 218 H CA -0.448 55.507 56.048 -0.155 0.000 1.253 218 H CB 1.140 30.815 29.762 -0.146 0.000 1.757 218 H HN 0.401 nan 8.280 nan 0.000 0.523 219 I N 4.081 124.560 120.570 -0.151 0.000 2.359 219 I HA 0.055 4.225 4.170 -0.000 0.000 0.284 219 I C 1.464 177.501 176.117 -0.133 0.000 1.018 219 I CA -0.238 60.910 61.300 -0.253 0.000 1.173 219 I CB 1.290 38.915 38.000 -0.625 0.000 1.326 219 I HN 0.443 nan 8.210 nan 0.000 0.462 220 L N 3.863 125.036 121.223 -0.084 0.000 1.989 220 L HA -0.124 4.216 4.340 -0.000 0.000 0.211 220 L C 0.503 177.366 176.870 -0.011 0.000 1.071 220 L CA 1.040 55.849 54.840 -0.052 0.000 0.749 220 L CB -0.248 41.770 42.059 -0.068 0.000 0.890 220 L HN 0.733 nan 8.230 nan 0.000 0.431 221 D N -0.077 120.329 120.400 0.009 0.000 4.161 221 D HA -0.178 4.462 4.640 -0.000 0.000 0.246 221 D C 1.086 177.419 176.300 0.056 0.000 1.064 221 D CA 0.779 54.839 54.000 0.100 0.000 1.187 221 D CB -0.152 40.770 40.800 0.202 0.000 0.871 221 D HN 0.600 nan 8.370 nan 0.000 0.413 222 Q N 1.363 121.147 119.800 -0.026 0.000 2.291 222 Q HA -0.200 4.140 4.340 -0.000 0.000 0.206 222 Q C 1.225 177.091 176.000 -0.224 0.000 0.976 222 Q CA 1.149 56.854 55.803 -0.162 0.000 0.875 222 Q CB -0.259 28.309 28.738 -0.282 0.000 0.927 222 Q HN 0.701 nan 8.270 nan 0.000 0.450 223 Y N 0.710 121.022 120.300 0.020 0.000 2.457 223 Y HA 0.102 4.652 4.550 -0.000 0.000 0.292 223 Y C 1.952 177.854 175.900 0.003 0.000 1.125 223 Y CA 0.770 58.867 58.100 -0.005 0.000 1.254 223 Y CB 0.389 38.856 38.460 0.012 0.000 1.012 223 Y HN 0.052 nan 8.280 nan 0.000 0.555 224 R N -1.353 119.228 120.500 0.135 0.000 2.453 224 R HA 0.085 4.425 4.340 -0.000 0.000 0.233 224 R C 0.137 176.457 176.300 0.034 0.000 0.895 224 R CA -0.124 56.022 56.100 0.076 0.000 1.028 224 R CB 0.182 30.526 30.300 0.073 0.000 1.255 224 R HN -0.012 nan 8.270 nan 0.000 0.571 225 N N 1.818 120.531 118.700 0.021 0.000 2.416 225 N HA 0.027 4.767 4.740 -0.000 0.000 0.265 225 N C 0.748 176.232 175.510 -0.043 0.000 1.195 225 N CA 0.135 53.180 53.050 -0.009 0.000 0.943 225 N CB 1.476 39.952 38.487 -0.018 0.000 1.115 225 N HN 0.155 nan 8.380 nan 0.000 0.481 226 A N 3.322 126.108 122.820 -0.056 0.000 2.032 226 A HA -0.174 4.146 4.320 -0.000 0.000 0.221 226 A C 2.164 179.661 177.584 -0.144 0.000 1.165 226 A CA 1.719 53.681 52.037 -0.124 0.000 0.645 226 A CB -0.399 18.498 19.000 -0.172 0.000 0.807 226 A HN 0.717 nan 8.150 nan 0.000 0.453 227 S N 0.318 115.955 115.700 -0.105 0.000 2.419 227 S HA -0.215 4.255 4.470 -0.000 0.000 0.235 227 S C 1.960 176.493 174.600 -0.112 0.000 1.019 227 S CA 1.287 59.425 58.200 -0.103 0.000 0.982 227 S CB -0.480 62.674 63.200 -0.078 0.000 0.789 227 S HN 0.812 nan 8.310 nan 0.000 0.490 228 N N 2.271 120.914 118.700 -0.096 0.000 2.022 228 N HA -0.051 4.689 4.740 -0.000 0.000 0.195 228 N C -0.949 174.531 175.510 -0.049 0.000 1.063 228 N CA 1.627 54.628 53.050 -0.082 0.000 0.851 228 N CB -1.236 37.215 38.487 -0.060 0.000 1.050 228 N HN 0.206 nan 8.380 nan 0.000 0.425 229 P HA -0.100 nan 4.420 nan 0.000 0.220 229 P C 1.747 179.039 177.300 -0.014 0.000 1.148 229 P CA 1.000 64.106 63.100 0.010 0.000 0.803 229 P CB -0.028 31.629 31.700 -0.073 0.000 0.782 230 L N -0.477 120.695 121.223 -0.086 0.000 2.093 230 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 230 L C 2.849 179.717 176.870 -0.003 0.000 1.085 230 L CA 1.395 56.209 54.840 -0.043 0.000 0.755 230 L CB -1.171 40.806 42.059 -0.136 0.000 0.904 230 L HN -0.048 nan 8.230 nan 0.000 0.435 231 A N -0.387 122.360 122.820 -0.121 0.000 1.892 231 A HA -0.268 4.052 4.320 -0.000 0.000 0.218 231 A C 2.106 179.574 177.584 -0.194 0.000 1.188 231 A CA 1.790 53.703 52.037 -0.207 0.000 0.631 231 A CB -0.859 17.922 19.000 -0.366 0.000 0.822 231 A HN 0.447 nan 8.150 nan 0.000 0.447 232 H N -2.978 116.094 119.070 0.004 0.000 2.457 232 H HA -0.106 4.450 4.556 -0.000 0.000 0.294 232 H C 1.892 177.241 175.328 0.034 0.000 1.064 232 H CA 1.719 57.769 56.048 0.002 0.000 1.330 232 H CB -0.407 29.346 29.762 -0.015 0.000 1.395 232 H HN 0.751 nan 8.280 nan 0.000 0.541 233 Y N 1.773 122.084 120.300 0.019 0.000 2.337 233 Y HA -0.087 4.463 4.550 -0.000 0.000 0.293 233 Y C 1.516 177.404 175.900 -0.020 0.000 1.123 233 Y CA 1.000 59.087 58.100 -0.022 0.000 1.201 233 Y CB 0.263 38.692 38.460 -0.053 0.000 1.011 233 Y HN -0.023 nan 8.280 nan 0.000 0.545 234 D N -1.109 119.325 120.400 0.057 0.000 2.162 234 D HA -0.067 4.572 4.640 -0.000 0.000 0.205 234 D C 2.062 178.317 176.300 -0.074 0.000 0.964 234 D CA 1.986 55.967 54.000 -0.032 0.000 0.847 234 D CB -0.124 40.707 40.800 0.053 0.000 0.988 234 D HN 0.528 nan 8.370 nan 0.000 0.480 235 T N -2.846 111.678 114.554 -0.050 0.000 3.205 235 T HA 0.009 4.359 4.350 -0.000 0.000 0.238 235 T C 2.011 176.693 174.700 -0.030 0.000 0.974 235 T CA 0.929 63.000 62.100 -0.049 0.000 1.246 235 T CB -0.640 68.198 68.868 -0.050 0.000 1.007 235 T HN -0.125 nan 8.240 nan 0.000 0.414 236 T N 2.963 117.526 114.554 0.015 0.000 2.635 236 T HA -0.050 4.300 4.350 -0.000 0.000 0.267 236 T C 2.394 177.099 174.700 0.009 0.000 1.040 236 T CA 1.818 63.950 62.100 0.053 0.000 1.156 236 T CB -1.076 67.914 68.868 0.203 0.000 0.863 236 T HN 0.597 nan 8.240 nan 0.000 0.430 237 A N 1.950 124.768 122.820 -0.002 0.000 1.883 237 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 237 A C 2.195 179.734 177.584 -0.074 0.000 1.186 237 A CA 1.930 53.940 52.037 -0.045 0.000 0.624 237 A CB -0.818 18.141 19.000 -0.069 0.000 0.822 237 A HN 0.366 nan 8.150 nan 0.000 0.444 238 D N -0.441 119.900 120.400 -0.098 0.000 2.117 238 D HA -0.110 4.530 4.640 -0.000 0.000 0.197 238 D C 2.022 178.282 176.300 -0.068 0.000 0.987 238 D CA 1.388 55.328 54.000 -0.100 0.000 0.829 238 D CB -0.318 40.413 40.800 -0.116 0.000 0.961 238 D HN 0.654 nan 8.370 nan 0.000 0.460 239 E N 0.193 120.360 120.200 -0.054 0.000 2.051 239 E HA -0.136 4.214 4.350 -0.000 0.000 0.192 239 E C 2.395 178.969 176.600 -0.044 0.000 0.991 239 E CA 0.508 56.880 56.400 -0.046 0.000 0.799 239 E CB -0.051 29.626 29.700 -0.038 0.000 0.748 239 E HN 0.307 nan 8.360 nan 0.000 0.449 240 I N 1.142 121.688 120.570 -0.040 0.000 2.118 240 I HA -0.338 3.832 4.170 -0.000 0.000 0.241 240 I C 2.442 178.535 176.117 -0.041 0.000 1.070 240 I CA 1.266 62.543 61.300 -0.039 0.000 1.327 240 I CB -0.345 37.632 38.000 -0.038 0.000 1.034 240 I HN 0.135 nan 8.210 nan 0.000 0.405 241 L N -0.008 121.187 121.223 -0.046 0.000 2.046 241 L HA -0.258 4.082 4.340 -0.000 0.000 0.208 241 L C 2.688 179.534 176.870 -0.040 0.000 1.077 241 L CA 1.420 56.233 54.840 -0.044 0.000 0.747 241 L CB -0.640 41.389 42.059 -0.051 0.000 0.896 241 L HN 0.293 nan 8.230 nan 0.000 0.432 242 Q N 0.447 120.220 119.800 -0.044 0.000 2.096 242 Q HA -0.258 4.082 4.340 -0.000 0.000 0.204 242 Q C 2.123 178.101 176.000 -0.037 0.000 0.982 242 Q CA 1.761 57.540 55.803 -0.040 0.000 0.850 242 Q CB -0.146 28.566 28.738 -0.043 0.000 0.901 242 Q HN 0.471 nan 8.270 nan 0.000 0.422 243 Q N -1.621 118.156 119.800 -0.039 0.000 2.369 243 Q HA -0.010 4.330 4.340 -0.000 0.000 0.206 243 Q C 1.232 177.213 176.000 -0.032 0.000 0.963 243 Q CA 0.994 56.774 55.803 -0.037 0.000 0.894 243 Q CB 0.267 28.980 28.738 -0.042 0.000 0.965 243 Q HN 0.420 nan 8.270 nan 0.000 0.475 244 C N 0.558 119.839 119.300 -0.031 0.000 3.038 244 C HA 0.113 4.573 4.460 -0.000 0.000 0.279 244 C C -0.083 174.893 174.990 -0.024 0.000 1.276 244 C CA -0.597 58.405 59.018 -0.026 0.000 1.697 244 C CB -0.264 27.460 27.740 -0.026 0.000 2.032 244 C HN 0.495 nan 8.230 nan 0.000 0.636 245 D N 0.529 120.913 120.400 -0.026 0.000 2.837 245 D HA -0.184 4.456 4.640 -0.000 0.000 0.230 245 D C 1.350 177.636 176.300 -0.022 0.000 1.152 245 D CA 1.499 55.485 54.000 -0.023 0.000 0.736 245 D CB -1.324 39.464 40.800 -0.020 0.000 1.084 245 D HN 0.799 nan 8.370 nan 0.000 0.429 246 G N -0.291 108.494 108.800 -0.024 0.000 2.179 246 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.260 246 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.260 246 G C 0.202 175.091 174.900 -0.019 0.000 0.977 246 G CA 0.814 45.901 45.100 -0.023 0.000 0.641 246 G HN 0.458 nan 8.290 nan 0.000 0.533 247 K N 0.075 120.464 120.400 -0.018 0.000 2.263 247 K HA 0.796 5.116 4.320 -0.000 0.000 0.272 247 K C -0.334 176.256 176.600 -0.017 0.000 1.033 247 K CA -0.476 55.802 56.287 -0.015 0.000 0.884 247 K CB 2.087 34.579 32.500 -0.013 0.000 1.107 247 K HN 0.294 nan 8.250 nan 0.000 0.460 248 L N 1.843 123.057 121.223 -0.016 0.000 2.612 248 L HA 0.304 4.644 4.340 -0.000 0.000 0.256 248 L C -1.075 175.785 176.870 -0.017 0.000 0.949 248 L CA -0.298 54.530 54.840 -0.020 0.000 0.867 248 L CB 2.216 44.261 42.059 -0.024 0.000 1.417 248 L HN 0.679 nan 8.230 nan 0.000 0.414 249 D N 3.611 124.000 120.400 -0.019 0.000 2.498 249 D HA 0.232 4.872 4.640 -0.000 0.000 0.223 249 D C -0.278 176.009 176.300 -0.022 0.000 1.125 249 D CA 0.317 54.307 54.000 -0.016 0.000 0.835 249 D CB 1.774 42.566 40.800 -0.013 0.000 1.086 249 D HN 0.382 nan 8.370 nan 0.000 0.510 250 M N 1.255 120.836 119.600 -0.032 0.000 2.490 250 M HA 0.344 4.824 4.480 -0.000 0.000 0.286 250 M C -2.466 173.799 176.300 -0.057 0.000 1.185 250 M CA -0.748 54.526 55.300 -0.044 0.000 0.912 250 M CB 2.913 35.485 32.600 -0.048 0.000 1.744 250 M HN -0.114 nan 8.290 nan 0.000 0.494 251 L N 4.598 125.778 121.223 -0.071 0.000 2.406 251 L HA 0.785 5.124 4.340 -0.000 0.000 0.272 251 L C -1.953 174.848 176.870 -0.114 0.000 0.980 251 L CA -0.398 54.391 54.840 -0.086 0.000 0.831 251 L CB 2.149 44.160 42.059 -0.081 0.000 1.253 251 L HN 0.516 nan 8.230 nan 0.000 0.406 252 V N 4.669 124.508 119.914 -0.125 0.000 2.409 252 V HA 0.940 5.060 4.120 -0.000 0.000 0.291 252 V C -0.088 175.918 176.094 -0.147 0.000 1.020 252 V CA -0.090 62.117 62.300 -0.155 0.000 0.848 252 V CB 1.220 32.934 31.823 -0.182 0.000 0.990 252 V HN 0.956 nan 8.190 nan 0.000 0.430 253 A N 3.559 126.282 122.820 -0.162 0.000 2.486 253 A HA 0.837 5.157 4.320 -0.000 0.000 0.300 253 A C -0.112 177.389 177.584 -0.138 0.000 1.048 253 A CA -0.483 51.466 52.037 -0.145 0.000 0.696 253 A CB 1.883 20.789 19.000 -0.155 0.000 1.278 253 A HN 0.961 nan 8.150 nan 0.000 0.405 254 S N 0.598 116.235 115.700 -0.104 0.000 2.601 254 S HA 0.650 5.119 4.470 -0.000 0.000 0.271 254 S C -0.127 174.454 174.600 -0.032 0.000 1.305 254 S CA -0.484 57.676 58.200 -0.066 0.000 1.022 254 S CB 1.116 64.273 63.200 -0.072 0.000 0.940 254 S HN 1.052 nan 8.310 nan 0.000 0.525 255 V N 2.241 122.181 119.914 0.044 0.000 2.555 255 V HA 0.726 4.846 4.120 -0.000 0.000 0.302 255 V C 0.932 177.099 176.094 0.120 0.000 1.038 255 V CA -0.109 62.247 62.300 0.093 0.000 0.887 255 V CB 1.149 33.108 31.823 0.227 0.000 0.991 255 V HN 1.134 nan 8.190 nan 0.000 0.434 256 G N 2.184 111.037 108.800 0.087 0.000 2.485 256 G HA2 0.072 4.032 3.960 -0.000 0.000 0.192 256 G HA3 0.072 4.032 3.960 -0.000 0.000 0.192 256 G C 1.237 176.175 174.900 0.063 0.000 1.368 256 G CA 0.936 46.099 45.100 0.105 0.000 0.685 256 G HN 0.682 nan 8.290 nan 0.000 0.608 257 T N -2.455 112.075 114.554 -0.041 0.000 3.035 257 T HA 0.378 4.728 4.350 -0.000 0.000 0.259 257 T C 1.950 176.648 174.700 -0.002 0.000 1.078 257 T CA 1.323 63.352 62.100 -0.118 0.000 1.132 257 T CB 0.254 68.931 68.868 -0.318 0.000 0.900 257 T HN 1.709 nan 8.240 nan 0.000 0.480 258 G N 0.228 109.032 108.800 0.007 0.000 2.195 258 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.224 258 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.224 258 G C 1.167 176.052 174.900 -0.024 0.000 0.990 258 G CA 0.140 45.255 45.100 0.025 0.000 0.639 258 G HN 0.871 nan 8.290 nan 0.000 0.514 259 G N 0.446 109.229 108.800 -0.029 0.000 2.545 259 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.217 259 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.217 259 G C 1.744 176.623 174.900 -0.035 0.000 1.218 259 G CA 2.616 47.730 45.100 0.023 0.000 0.787 259 G HN 0.771 nan 8.290 nan 0.000 0.571 260 T N 0.967 115.341 114.554 -0.300 0.000 2.570 260 T HA -0.197 4.153 4.350 -0.000 0.000 0.266 260 T C 2.290 176.804 174.700 -0.309 0.000 1.071 260 T CA 1.363 63.056 62.100 -0.677 0.000 1.172 260 T CB -0.304 68.213 68.868 -0.584 0.000 0.864 260 T HN 0.229 nan 8.240 nan 0.000 0.421 261 I N 0.531 120.977 120.570 -0.208 0.000 2.286 261 I HA -0.207 3.963 4.170 -0.000 0.000 0.248 261 I C 2.311 178.349 176.117 -0.132 0.000 1.115 261 I CA 1.293 62.492 61.300 -0.169 0.000 1.392 261 I CB -0.185 37.701 38.000 -0.189 0.000 1.065 261 I HN 0.279 nan 8.210 nan 0.000 0.418 262 T N 0.158 114.647 114.554 -0.109 0.000 2.812 262 T HA -0.051 4.299 4.350 -0.000 0.000 0.264 262 T C 1.678 176.304 174.700 -0.123 0.000 1.042 262 T CA 1.195 63.225 62.100 -0.117 0.000 1.140 262 T CB -0.664 68.143 68.868 -0.101 0.000 0.870 262 T HN 0.590 nan 8.240 nan 0.000 0.445 263 G N 1.543 110.313 108.800 -0.050 0.000 2.433 263 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.216 263 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.216 263 G C 1.515 176.466 174.900 0.085 0.000 1.186 263 G CA 0.557 45.687 45.100 0.049 0.000 0.779 263 G HN 0.485 nan 8.290 nan 0.000 0.543 264 I N 1.454 122.036 120.570 0.020 0.000 2.252 264 I HA -0.131 4.039 4.170 -0.000 0.000 0.245 264 I C 3.282 179.391 176.117 -0.013 0.000 1.102 264 I CA 0.903 62.201 61.300 -0.003 0.000 1.385 264 I CB -0.231 37.737 38.000 -0.052 0.000 1.064 264 I HN 0.242 nan 8.210 nan 0.000 0.414 265 A N 0.860 123.651 122.820 -0.049 0.000 1.902 265 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 265 A C 2.418 179.994 177.584 -0.014 0.000 1.181 265 A CA 1.431 53.441 52.037 -0.047 0.000 0.623 265 A CB -0.539 18.412 19.000 -0.082 0.000 0.818 265 A HN 0.303 nan 8.150 nan 0.000 0.443 266 R N -0.999 119.455 120.500 -0.076 0.000 2.115 266 R HA -0.101 4.239 4.340 -0.000 0.000 0.230 266 R C 2.152 178.587 176.300 0.224 0.000 1.111 266 R CA 1.500 57.526 56.100 -0.125 0.000 0.976 266 R CB -0.099 29.804 30.300 -0.661 0.000 0.870 266 R HN 0.406 nan 8.270 nan 0.000 0.445 267 K N 0.441 120.987 120.400 0.243 0.000 2.186 267 K HA -0.036 4.284 4.320 -0.000 0.000 0.202 267 K C 1.610 178.235 176.600 0.043 0.000 1.052 267 K CA 0.879 57.224 56.287 0.097 0.000 0.965 267 K CB -0.030 32.356 32.500 -0.191 0.000 0.746 267 K HN -0.031 nan 8.250 nan 0.000 0.457 268 L N 1.196 122.444 121.223 0.042 0.000 2.095 268 L HA 0.067 4.407 4.340 -0.000 0.000 0.204 268 L C 1.815 178.719 176.870 0.056 0.000 1.080 268 L CA 1.641 56.495 54.840 0.023 0.000 0.759 268 L CB -0.495 41.565 42.059 0.001 0.000 0.914 268 L HN 0.099 nan 8.230 nan 0.000 0.439 269 K N -0.444 120.014 120.400 0.098 0.000 2.280 269 K HA -0.166 4.154 4.320 -0.000 0.000 0.202 269 K C 1.785 178.467 176.600 0.137 0.000 1.047 269 K CA 1.108 57.469 56.287 0.123 0.000 0.942 269 K CB 0.057 32.666 32.500 0.183 0.000 0.739 269 K HN 0.494 nan 8.250 nan 0.000 0.457 270 E N 0.280 120.581 120.200 0.168 0.000 2.060 270 E HA -0.078 4.272 4.350 -0.000 0.000 0.189 270 E C 1.882 178.526 176.600 0.073 0.000 0.974 270 E CA 0.678 57.167 56.400 0.149 0.000 0.808 270 E CB 0.237 30.070 29.700 0.221 0.000 0.768 270 E HN 0.102 nan 8.360 nan 0.000 0.453 271 K N 0.290 120.717 120.400 0.045 0.000 2.099 271 K HA 0.051 4.371 4.320 -0.000 0.000 0.203 271 K C 1.157 177.763 176.600 0.010 0.000 1.047 271 K CA 0.324 56.617 56.287 0.012 0.000 0.963 271 K CB -0.283 32.206 32.500 -0.017 0.000 0.759 271 K HN 0.083 nan 8.250 nan 0.000 0.451 272 C N 5.290 124.598 119.300 0.012 0.000 2.185 272 C HA 0.339 4.799 4.460 -0.000 0.000 0.357 272 C C -1.231 173.770 174.990 0.018 0.000 1.053 272 C CA -2.245 56.778 59.018 0.008 0.000 1.552 272 C CB -0.079 27.659 27.740 -0.003 0.000 1.679 272 C HN 0.235 nan 8.230 nan 0.000 0.453 273 P HA -0.088 nan 4.420 nan 0.000 0.215 273 P C 1.477 178.788 177.300 0.019 0.000 1.157 273 P CA 2.128 65.243 63.100 0.026 0.000 0.874 273 P CB -0.055 31.658 31.700 0.020 0.000 0.790 274 G N -0.833 107.974 108.800 0.011 0.000 2.807 274 G HA2 -0.082 3.877 3.960 -0.000 0.000 0.207 274 G HA3 -0.082 3.877 3.960 -0.000 0.000 0.207 274 G C 0.356 175.258 174.900 0.004 0.000 1.151 274 G CA -0.202 44.903 45.100 0.008 0.000 0.800 274 G HN 0.302 nan 8.290 nan 0.000 0.523 275 C N 1.390 120.692 119.300 0.004 0.000 2.482 275 C HA 0.401 4.861 4.460 -0.000 0.000 0.378 275 C C 0.821 175.808 174.990 -0.006 0.000 1.284 275 C CA -0.992 58.023 59.018 -0.005 0.000 1.826 275 C CB -0.538 27.198 27.740 -0.008 0.000 2.473 275 C HN 0.435 nan 8.230 nan 0.000 0.562 276 R N 3.950 124.443 120.500 -0.013 0.000 2.265 276 R HA 0.492 4.832 4.340 -0.000 0.000 0.314 276 R C -0.420 175.857 176.300 -0.038 0.000 1.053 276 R CA -0.316 55.775 56.100 -0.015 0.000 0.931 276 R CB 0.480 30.776 30.300 -0.007 0.000 1.024 276 R HN 0.524 nan 8.270 nan 0.000 0.457 277 I N 4.911 125.450 120.570 -0.052 0.000 2.331 277 I HA 0.281 4.451 4.170 -0.000 0.000 0.292 277 I C 0.016 176.050 176.117 -0.137 0.000 0.998 277 I CA -0.614 60.627 61.300 -0.099 0.000 1.267 277 I CB 1.126 39.061 38.000 -0.109 0.000 1.386 277 I HN 0.499 nan 8.210 nan 0.000 0.476 278 I N 5.244 125.716 120.570 -0.162 0.000 2.436 278 I HA 0.444 4.614 4.170 -0.000 0.000 0.289 278 I C 0.563 176.509 176.117 -0.285 0.000 1.010 278 I CA -0.417 60.784 61.300 -0.164 0.000 1.098 278 I CB 1.507 39.452 38.000 -0.091 0.000 1.266 278 I HN 0.552 nan 8.210 nan 0.000 0.434 279 G N 5.328 113.841 108.800 -0.478 0.000 2.379 279 G HA2 0.564 4.524 3.960 -0.000 0.000 0.327 279 G HA3 0.564 4.524 3.960 -0.000 0.000 0.327 279 G C -0.905 173.906 174.900 -0.149 0.000 1.145 279 G CA -0.345 44.366 45.100 -0.648 0.000 0.905 279 G HN 0.313 nan 8.290 nan 0.000 0.466 280 V N 2.649 122.546 119.914 -0.029 0.000 2.357 280 V HA 0.327 4.447 4.120 -0.000 0.000 0.284 280 V C -0.811 175.392 176.094 0.181 0.000 1.018 280 V CA -0.557 61.797 62.300 0.091 0.000 0.841 280 V CB 1.419 33.211 31.823 -0.052 0.000 0.991 280 V HN 0.784 nan 8.190 nan 0.000 0.437 281 D N 6.882 127.432 120.400 0.250 0.000 2.375 281 D HA 0.525 5.165 4.640 -0.000 0.000 0.247 281 D C -2.688 173.607 176.300 -0.008 0.000 1.061 281 D CA -1.789 52.308 54.000 0.161 0.000 0.834 281 D CB 3.077 43.985 40.800 0.181 0.000 1.247 281 D HN 0.262 nan 8.370 nan 0.000 0.489 282 P HA 0.158 nan 4.420 nan 0.000 0.279 282 P C -0.677 176.509 177.300 -0.191 0.000 1.239 282 P CA -0.373 62.543 63.100 -0.306 0.000 0.789 282 P CB 0.828 32.081 31.700 -0.745 0.000 0.933 283 E N 1.187 121.324 120.200 -0.106 0.000 2.480 283 E HA 0.246 4.596 4.350 -0.000 0.000 0.258 283 E C 1.105 177.789 176.600 0.138 0.000 0.984 283 E CA 0.884 57.290 56.400 0.010 0.000 0.930 283 E CB -0.336 29.380 29.700 0.027 0.000 0.936 283 E HN 0.833 nan 8.360 nan 0.000 0.466 284 G N 2.309 111.196 108.800 0.144 0.000 2.192 284 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.193 284 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.193 284 G C 0.171 175.206 174.900 0.225 0.000 0.999 284 G CA 0.053 45.281 45.100 0.213 0.000 0.659 284 G HN 0.535 nan 8.290 nan 0.000 0.503 285 S N -0.552 115.246 115.700 0.162 0.000 2.607 285 S HA 0.751 5.221 4.470 -0.000 0.000 0.303 285 S C 1.229 175.830 174.600 0.002 0.000 1.086 285 S CA -0.220 58.050 58.200 0.117 0.000 0.995 285 S CB 1.201 64.477 63.200 0.127 0.000 1.084 285 S HN 1.036 nan 8.310 nan 0.000 0.507 286 I N 1.539 122.093 120.570 -0.028 0.000 4.082 286 I HA 0.302 4.471 4.170 -0.000 0.000 0.337 286 I C 0.975 176.999 176.117 -0.155 0.000 1.352 286 I CA -0.045 61.201 61.300 -0.090 0.000 1.097 286 I CB -0.081 37.867 38.000 -0.085 0.000 1.048 286 I HN 0.465 nan 8.210 nan 0.000 0.393 287 L N 2.044 123.173 121.223 -0.158 0.000 1.994 287 L HA 0.036 4.375 4.340 -0.000 0.000 0.208 287 L C 2.029 178.354 176.870 -0.909 0.000 1.071 287 L CA 0.959 55.607 54.840 -0.320 0.000 0.745 287 L CB -0.714 41.279 42.059 -0.110 0.000 0.892 287 L HN 0.414 nan 8.230 nan 0.000 0.431 288 A N 0.641 122.878 122.820 -0.971 0.000 2.492 288 A HA 0.133 4.453 4.320 -0.000 0.000 0.236 288 A C 0.040 177.024 177.584 -1.000 0.000 1.078 288 A CA 0.328 51.516 52.037 -1.415 0.000 0.773 288 A CB 0.070 18.784 19.000 -0.478 0.000 1.023 288 A HN 0.397 nan 8.150 nan 0.000 0.504 289 E N 0.877 120.470 120.200 -1.011 0.000 2.317 289 E HA 0.446 4.796 4.350 -0.000 0.000 0.270 289 E C -2.703 173.806 176.600 -0.152 0.000 0.885 289 E CA -1.832 54.327 56.400 -0.402 0.000 0.760 289 E CB 1.621 31.179 29.700 -0.237 0.000 1.227 289 E HN 0.459 nan 8.360 nan 0.000 0.434 290 P HA 0.023 nan 4.420 nan 0.000 0.286 290 P C 0.685 177.915 177.300 -0.117 0.000 1.293 290 P CA -0.364 62.682 63.100 -0.089 0.000 0.770 290 P CB 0.676 32.346 31.700 -0.049 0.000 1.206 291 E N 0.398 120.544 120.200 -0.090 0.000 2.049 291 E HA -0.241 4.109 4.350 -0.000 0.000 0.198 291 E C 1.661 178.215 176.600 -0.077 0.000 1.007 291 E CA 1.760 58.109 56.400 -0.085 0.000 0.809 291 E CB -0.552 29.113 29.700 -0.059 0.000 0.749 291 E HN 0.458 nan 8.360 nan 0.000 0.450 292 E N 0.996 121.159 120.200 -0.061 0.000 2.136 292 E HA -0.217 4.133 4.350 -0.000 0.000 0.208 292 E C 2.096 178.662 176.600 -0.057 0.000 1.035 292 E CA 0.910 57.279 56.400 -0.051 0.000 0.838 292 E CB -0.393 29.281 29.700 -0.044 0.000 0.748 292 E HN 0.144 nan 8.360 nan 0.000 0.459 293 L N 0.880 122.059 121.223 -0.074 0.000 2.137 293 L HA -0.208 4.132 4.340 -0.000 0.000 0.213 293 L C 1.064 177.893 176.870 -0.067 0.000 1.085 293 L CA 1.633 56.428 54.840 -0.075 0.000 0.760 293 L CB -1.049 40.950 42.059 -0.102 0.000 0.893 293 L HN 0.272 nan 8.230 nan 0.000 0.434 294 N N 0.188 118.841 118.700 -0.077 0.000 2.295 294 N HA 0.021 4.761 4.740 -0.000 0.000 0.221 294 N C 0.137 175.622 175.510 -0.042 0.000 1.129 294 N CA 0.062 53.074 53.050 -0.063 0.000 0.836 294 N CB 0.248 38.684 38.487 -0.086 0.000 1.040 294 N HN 0.505 nan 8.380 nan 0.000 0.494 295 Q N 0.908 120.687 119.800 -0.035 0.000 2.381 295 Q HA 0.229 4.569 4.340 -0.000 0.000 0.243 295 Q C -0.386 175.606 176.000 -0.013 0.000 1.154 295 Q CA 0.449 56.237 55.803 -0.025 0.000 0.899 295 Q CB 0.349 29.073 28.738 -0.023 0.000 1.396 295 Q HN 0.037 nan 8.270 nan 0.000 0.485 296 T N 0.256 114.803 114.554 -0.011 0.000 2.722 296 T HA 0.094 4.444 4.350 -0.000 0.000 0.314 296 T C 0.140 174.838 174.700 -0.003 0.000 1.675 296 T CA -0.758 61.342 62.100 -0.000 0.000 1.003 296 T CB 1.359 70.236 68.868 0.014 0.000 1.602 296 T HN 0.365 nan 8.240 nan 0.000 0.496 297 E N 0.135 120.336 120.200 0.001 0.000 2.415 297 E HA 0.065 4.415 4.350 -0.000 0.000 0.197 297 E C 0.127 176.728 176.600 0.001 0.000 1.007 297 E CA 0.214 56.611 56.400 -0.005 0.000 0.890 297 E CB 0.382 30.078 29.700 -0.006 0.000 0.891 297 E HN 0.415 nan 8.360 nan 0.000 0.496 298 Q N 0.498 120.311 119.800 0.022 0.000 2.262 298 Q HA -0.030 4.310 4.340 -0.000 0.000 0.298 298 Q C 0.626 176.644 176.000 0.030 0.000 1.083 298 Q CA 0.685 56.513 55.803 0.042 0.000 0.962 298 Q CB 0.999 29.791 28.738 0.089 0.000 1.104 298 Q HN -0.047 nan 8.270 nan 0.000 0.376 299 T N 0.600 115.149 114.554 -0.008 0.000 2.954 299 T HA 0.060 4.410 4.350 -0.000 0.000 0.252 299 T C 0.091 174.705 174.700 -0.143 0.000 0.983 299 T CA 0.579 62.646 62.100 -0.055 0.000 0.941 299 T CB 0.603 69.427 68.868 -0.073 0.000 1.141 299 T HN 0.739 nan 8.240 nan 0.000 0.500 300 T N 0.891 115.371 114.554 -0.123 0.000 2.887 300 T HA 0.757 5.107 4.350 -0.000 0.000 0.288 300 T C -1.132 173.510 174.700 -0.097 0.000 1.021 300 T CA -0.772 61.184 62.100 -0.241 0.000 1.000 300 T CB 1.749 70.545 68.868 -0.120 0.000 1.034 300 T HN 0.256 nan 8.240 nan 0.000 0.467 301 Y N -0.752 119.620 120.300 0.120 0.000 2.625 301 Y HA 0.691 5.241 4.550 -0.000 0.000 0.338 301 Y C 0.486 176.527 175.900 0.236 0.000 1.123 301 Y CA -1.514 56.684 58.100 0.163 0.000 1.046 301 Y CB 0.762 39.283 38.460 0.102 0.000 1.299 301 Y HN 0.442 nan 8.280 nan 0.000 0.464 302 E N 0.603 121.154 120.200 0.585 0.000 2.318 302 E HA 0.074 4.424 4.350 -0.000 0.000 0.193 302 E C 0.384 177.367 176.600 0.639 0.000 0.998 302 E CA 0.590 57.392 56.400 0.669 0.000 0.859 302 E CB 0.258 30.566 29.700 1.014 0.000 0.812 302 E HN 0.530 nan 8.360 nan 0.000 0.492 303 V N 1.282 121.441 119.914 0.408 0.000 2.529 303 V HA 0.090 4.210 4.120 -0.000 0.000 0.292 303 V C 0.283 176.563 176.094 0.309 0.000 1.028 303 V CA -0.360 62.042 62.300 0.170 0.000 1.074 303 V CB 0.144 31.830 31.823 -0.228 0.000 0.958 303 V HN -0.059 nan 8.190 nan 0.000 0.481 304 E N 3.365 123.754 120.200 0.316 0.000 2.277 304 E HA 0.589 4.939 4.350 -0.000 0.000 0.274 304 E C 1.124 177.882 176.600 0.263 0.000 1.022 304 E CA -0.130 56.474 56.400 0.340 0.000 0.853 304 E CB 1.402 31.348 29.700 0.410 0.000 1.086 304 E HN 1.181 nan 8.360 nan 0.000 0.397 305 G N 1.817 110.772 108.800 0.258 0.000 2.225 305 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.254 305 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.254 305 G C 0.252 175.255 174.900 0.173 0.000 0.988 305 G CA 0.462 45.683 45.100 0.201 0.000 0.625 305 G HN 0.571 nan 8.290 nan 0.000 0.527 306 I N -2.626 118.050 120.570 0.177 0.000 2.846 306 I HA 0.844 5.014 4.170 -0.000 0.000 0.307 306 I C 0.692 176.928 176.117 0.198 0.000 1.053 306 I CA -0.750 60.627 61.300 0.129 0.000 1.050 306 I CB 2.071 40.076 38.000 0.008 0.000 1.239 306 I HN 1.674 nan 8.210 nan 0.000 0.439 307 G N 1.530 110.451 108.800 0.203 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 -1.597 173.585 174.900 0.470 0.000 1.390 307 G CA -0.214 45.054 45.100 0.281 0.000 0.850 307 G HN 1.316 nan 8.290 nan 0.000 0.557 308 Y N -0.498 119.921 120.300 0.200 0.000 2.717 308 Y HA 0.412 4.962 4.550 -0.000 0.000 0.345 308 Y C -0.039 175.882 175.900 0.034 0.000 1.187 308 Y CA -0.098 58.094 58.100 0.153 0.000 1.128 308 Y CB 0.941 39.520 38.460 0.199 0.000 1.360 308 Y HN 0.774 nan 8.280 nan 0.000 0.467 309 D N 1.001 121.183 120.400 -0.364 0.000 2.358 309 D HA 0.269 4.909 4.640 -0.000 0.000 0.224 309 D C -0.707 175.146 176.300 -0.746 0.000 1.123 309 D CA 0.456 54.146 54.000 -0.517 0.000 0.833 309 D CB 0.029 40.427 40.800 -0.670 0.000 0.946 309 D HN 0.140 nan 8.370 nan 0.000 0.505 310 F N -0.102 119.836 119.950 -0.019 0.000 2.619 310 F HA 0.402 4.929 4.527 -0.000 0.000 0.308 310 F C -0.317 175.660 175.800 0.295 0.000 1.097 310 F CA -1.450 56.621 58.000 0.119 0.000 0.953 310 F CB 1.854 40.914 39.000 0.101 0.000 1.287 310 F HN -0.294 nan 8.300 nan 0.000 0.446 311 I N 4.244 125.040 120.570 0.378 0.000 2.294 311 I HA 0.209 4.379 4.170 -0.000 0.000 0.295 311 I C -2.291 173.974 176.117 0.246 0.000 1.098 311 I CA -1.707 59.748 61.300 0.258 0.000 1.277 311 I CB 0.277 38.370 38.000 0.155 0.000 1.434 311 I HN 0.144 nan 8.210 nan 0.000 0.498 312 P HA -0.084 nan 4.420 nan 0.000 0.266 312 P C 1.067 178.454 177.300 0.145 0.000 1.193 312 P CA 0.258 63.483 63.100 0.209 0.000 0.770 312 P CB 0.634 32.473 31.700 0.232 0.000 0.836 313 T N 0.123 114.745 114.554 0.114 0.000 2.995 313 T HA -0.083 4.267 4.350 -0.000 0.000 0.269 313 T C 1.326 176.059 174.700 0.055 0.000 1.091 313 T CA 1.508 63.650 62.100 0.070 0.000 1.128 313 T CB -0.779 68.112 68.868 0.039 0.000 0.891 313 T HN 0.192 nan 8.240 nan 0.000 0.492 314 V N -0.189 119.758 119.914 0.056 0.000 3.217 314 V HA 0.350 4.470 4.120 -0.000 0.000 0.264 314 V C 1.030 177.130 176.094 0.011 0.000 1.135 314 V CA 0.047 62.356 62.300 0.015 0.000 1.142 314 V CB -1.243 30.577 31.823 -0.006 0.000 0.754 314 V HN 0.454 nan 8.190 nan 0.000 0.484 315 L N 2.305 123.560 121.223 0.052 0.000 2.290 315 L HA 0.596 4.936 4.340 -0.000 0.000 0.284 315 L C -0.480 176.432 176.870 0.071 0.000 1.078 315 L CA 0.108 54.989 54.840 0.068 0.000 0.815 315 L CB 0.851 42.988 42.059 0.129 0.000 1.162 315 L HN 0.238 nan 8.230 nan 0.000 0.435 316 D N 3.923 124.351 120.400 0.045 0.000 2.479 316 D HA 0.244 4.884 4.640 -0.000 0.000 0.247 316 D C 0.840 177.202 176.300 0.105 0.000 1.119 316 D CA -0.308 53.725 54.000 0.055 0.000 0.922 316 D CB 0.604 41.390 40.800 -0.023 0.000 1.014 316 D HN 0.625 nan 8.370 nan 0.000 0.510 317 R N 0.906 121.512 120.500 0.177 0.000 2.293 317 R HA -0.050 4.290 4.340 -0.000 0.000 0.219 317 R C 1.615 178.048 176.300 0.222 0.000 1.091 317 R CA 0.892 57.162 56.100 0.284 0.000 1.004 317 R CB 0.050 30.538 30.300 0.312 0.000 0.865 317 R HN 0.281 nan 8.270 nan 0.000 0.469 318 T N 0.233 114.883 114.554 0.160 0.000 2.915 318 T HA -0.068 4.282 4.350 -0.000 0.000 0.269 318 T C 1.691 176.473 174.700 0.135 0.000 1.071 318 T CA 1.421 63.612 62.100 0.152 0.000 1.132 318 T CB 0.082 69.051 68.868 0.169 0.000 0.878 318 T HN 0.259 nan 8.240 nan 0.000 0.479 319 V N -1.008 118.966 119.914 0.100 0.000 3.649 319 V HA 0.332 4.452 4.120 -0.000 0.000 0.275 319 V C 0.679 176.769 176.094 -0.005 0.000 1.281 319 V CA -0.295 62.044 62.300 0.065 0.000 1.143 319 V CB -0.529 31.305 31.823 0.019 0.000 0.892 319 V HN 0.073 nan 8.190 nan 0.000 0.441 320 V N 2.472 122.370 119.914 -0.027 0.000 2.389 320 V HA 0.262 4.382 4.120 -0.000 0.000 0.264 320 V C 1.044 177.081 176.094 -0.094 0.000 1.049 320 V CA -0.047 62.145 62.300 -0.180 0.000 0.932 320 V CB 0.841 32.399 31.823 -0.441 0.000 1.011 320 V HN 0.387 nan 8.190 nan 0.000 0.475 321 D N 3.333 123.678 120.400 -0.092 0.000 2.224 321 D HA -0.001 4.639 4.640 -0.000 0.000 0.205 321 D C 0.806 177.102 176.300 -0.005 0.000 0.965 321 D CA 1.169 55.155 54.000 -0.022 0.000 0.852 321 D CB 0.524 41.316 40.800 -0.013 0.000 0.947 321 D HN 0.573 nan 8.370 nan 0.000 0.494 322 K N -0.789 119.569 120.400 -0.069 0.000 2.598 322 K HA 0.216 4.536 4.320 -0.000 0.000 0.271 322 K C -2.018 174.557 176.600 -0.043 0.000 0.947 322 K CA -0.634 55.658 56.287 0.009 0.000 0.854 322 K CB 1.096 33.619 32.500 0.038 0.000 1.401 322 K HN -0.224 nan 8.250 nan 0.000 0.415 323 W N 2.491 123.760 121.300 -0.052 0.000 2.655 323 W HA 0.652 5.312 4.660 -0.000 0.000 0.358 323 W C -0.730 175.695 176.519 -0.156 0.000 1.100 323 W CA -0.407 56.935 57.345 -0.005 0.000 1.195 323 W CB 1.087 30.530 29.460 -0.029 0.000 1.403 323 W HN 0.290 nan 8.180 nan 0.000 0.589 324 F N 1.631 121.707 119.950 0.210 0.000 2.591 324 F HA 0.403 4.930 4.527 -0.000 0.000 0.309 324 F C 0.080 175.919 175.800 0.066 0.000 1.098 324 F CA -1.365 56.681 58.000 0.077 0.000 0.937 324 F CB 1.583 40.575 39.000 -0.013 0.000 1.250 324 F HN -0.107 nan 8.300 nan 0.000 0.447 325 K N 1.367 121.872 120.400 0.174 0.000 2.095 325 K HA 0.763 5.083 4.320 -0.000 0.000 0.252 325 K C -0.364 176.256 176.600 0.034 0.000 0.977 325 K CA -0.451 55.881 56.287 0.076 0.000 0.900 325 K CB 1.907 34.421 32.500 0.023 0.000 1.060 325 K HN 0.757 nan 8.250 nan 0.000 0.449 326 S N -0.093 115.579 115.700 -0.046 0.000 2.697 326 S HA 0.629 5.099 4.470 -0.000 0.000 0.289 326 S C -0.781 173.742 174.600 -0.129 0.000 1.149 326 S CA -0.943 57.193 58.200 -0.107 0.000 0.850 326 S CB 1.456 64.549 63.200 -0.180 0.000 1.151 326 S HN 0.676 nan 8.310 nan 0.000 0.491 327 N N -0.647 117.970 118.700 -0.139 0.000 2.469 327 N HA 0.497 5.237 4.740 -0.000 0.000 0.286 327 N C -0.424 174.958 175.510 -0.214 0.000 1.275 327 N CA -0.849 52.135 53.050 -0.110 0.000 0.790 327 N CB 0.430 38.910 38.487 -0.011 0.000 1.446 327 N HN 0.356 nan 8.380 nan 0.000 0.501 328 D N 0.042 120.338 120.400 -0.174 0.000 2.092 328 D HA -0.216 4.424 4.640 -0.000 0.000 0.193 328 D C 1.284 177.228 176.300 -0.593 0.000 0.994 328 D CA 1.558 55.282 54.000 -0.460 0.000 0.828 328 D CB -0.174 40.582 40.800 -0.072 0.000 0.963 328 D HN 0.843 nan 8.370 nan 0.000 0.450 329 E N 0.553 120.639 120.200 -0.191 0.000 2.049 329 E HA -0.250 4.100 4.350 -0.000 0.000 0.198 329 E C 1.988 178.572 176.600 -0.026 0.000 1.007 329 E CA 1.454 57.843 56.400 -0.019 0.000 0.809 329 E CB -0.009 29.837 29.700 0.244 0.000 0.749 329 E HN 0.296 nan 8.360 nan 0.000 0.450 330 E N -0.349 119.830 120.200 -0.036 0.000 2.058 330 E HA -0.252 4.098 4.350 -0.000 0.000 0.194 330 E C 1.951 178.524 176.600 -0.046 0.000 0.997 330 E CA 1.090 57.502 56.400 0.019 0.000 0.801 330 E CB -0.209 29.453 29.700 -0.063 0.000 0.746 330 E HN 0.369 nan 8.360 nan 0.000 0.450 331 A N 0.574 123.212 122.820 -0.303 0.000 1.851 331 A HA -0.193 4.126 4.320 -0.000 0.000 0.216 331 A C 2.025 179.365 177.584 -0.407 0.000 1.195 331 A CA 1.681 53.442 52.037 -0.461 0.000 0.622 331 A CB -1.185 17.359 19.000 -0.759 0.000 0.831 331 A HN 0.413 nan 8.150 nan 0.000 0.444 332 F N 0.791 120.549 119.950 -0.320 0.000 2.234 332 F HA -0.172 4.355 4.527 -0.000 0.000 0.299 332 F C 2.940 178.630 175.800 -0.184 0.000 1.087 332 F CA 1.317 59.086 58.000 -0.384 0.000 1.340 332 F CB -0.531 38.291 39.000 -0.297 0.000 1.031 332 F HN 0.402 nan 8.300 nan 0.000 0.500 333 T N -2.107 112.513 114.554 0.110 0.000 2.821 333 T HA -0.188 4.162 4.350 -0.000 0.000 0.267 333 T C 1.646 176.344 174.700 -0.002 0.000 1.046 333 T CA 1.016 63.166 62.100 0.084 0.000 1.139 333 T CB -0.862 68.064 68.868 0.097 0.000 0.871 333 T HN 0.123 nan 8.240 nan 0.000 0.454 334 F N 1.964 121.860 119.950 -0.090 0.000 2.293 334 F HA 0.397 4.924 4.527 -0.000 0.000 0.297 334 F C 2.853 178.575 175.800 -0.130 0.000 1.089 334 F CA 0.305 58.242 58.000 -0.104 0.000 1.377 334 F CB -0.704 38.199 39.000 -0.161 0.000 1.051 334 F HN 0.244 nan 8.300 nan 0.000 0.511 335 A N 0.135 122.916 122.820 -0.065 0.000 1.902 335 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 335 A C 2.264 179.832 177.584 -0.028 0.000 1.181 335 A CA 1.600 53.513 52.037 -0.206 0.000 0.623 335 A CB -0.623 17.924 19.000 -0.754 0.000 0.818 335 A HN 0.282 nan 8.150 nan 0.000 0.443 336 R N -1.585 118.938 120.500 0.038 0.000 2.115 336 R HA 0.004 4.343 4.340 -0.000 0.000 0.230 336 R C 2.211 178.535 176.300 0.041 0.000 1.111 336 R CA 1.510 57.683 56.100 0.122 0.000 0.976 336 R CB -0.283 30.102 30.300 0.140 0.000 0.870 336 R HN 0.643 nan 8.270 nan 0.000 0.445 337 M N 0.116 119.702 119.600 -0.022 0.000 2.254 337 M HA -0.087 4.393 4.480 -0.000 0.000 0.265 337 M C 1.578 177.871 176.300 -0.011 0.000 1.066 337 M CA 1.381 56.647 55.300 -0.057 0.000 1.123 337 M CB 0.234 32.719 32.600 -0.193 0.000 1.388 337 M HN 0.144 nan 8.290 nan 0.000 0.425 338 L N -0.415 120.812 121.223 0.008 0.000 2.109 338 L HA -0.145 4.195 4.340 -0.000 0.000 0.207 338 L C 2.118 179.001 176.870 0.022 0.000 1.086 338 L CA 0.895 55.749 54.840 0.023 0.000 0.760 338 L CB -0.368 41.700 42.059 0.015 0.000 0.910 338 L HN 0.319 nan 8.230 nan 0.000 0.437 339 I N -0.425 120.160 120.570 0.025 0.000 2.233 339 I HA -0.203 3.967 4.170 -0.000 0.000 0.243 339 I C 2.692 178.824 176.117 0.025 0.000 1.093 339 I CA 1.114 62.428 61.300 0.023 0.000 1.380 339 I CB -0.374 37.654 38.000 0.047 0.000 1.067 339 I HN 0.155 nan 8.210 nan 0.000 0.413 340 A N -0.157 122.678 122.820 0.025 0.000 1.970 340 A HA -0.141 4.179 4.320 -0.000 0.000 0.216 340 A C 2.197 179.792 177.584 0.018 0.000 1.170 340 A CA 1.234 53.282 52.037 0.019 0.000 0.645 340 A CB -0.256 18.753 19.000 0.015 0.000 0.816 340 A HN 0.453 nan 8.150 nan 0.000 0.447 341 Q N -1.515 118.296 119.800 0.019 0.000 2.396 341 Q HA 0.052 4.392 4.340 -0.000 0.000 0.220 341 Q C 1.004 177.026 176.000 0.036 0.000 0.900 341 Q CA 0.592 56.408 55.803 0.023 0.000 0.925 341 Q CB 0.393 29.142 28.738 0.018 0.000 1.065 341 Q HN 0.518 nan 8.270 nan 0.000 0.535 342 E N -0.683 119.544 120.200 0.044 0.000 2.473 342 E HA 0.121 4.471 4.350 -0.000 0.000 0.204 342 E C 0.737 177.380 176.600 0.072 0.000 0.994 342 E CA 0.593 57.030 56.400 0.061 0.000 0.945 342 E CB 1.231 30.974 29.700 0.072 0.000 0.990 342 E HN 0.383 nan 8.360 nan 0.000 0.493 343 G N 2.156 110.990 108.800 0.057 0.000 2.198 343 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.260 343 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.260 343 G C 0.078 175.026 174.900 0.080 0.000 1.025 343 G CA 0.343 45.480 45.100 0.062 0.000 0.769 343 G HN 0.190 nan 8.290 nan 0.000 0.507 344 L N 0.358 121.617 121.223 0.060 0.000 2.259 344 L HA 0.441 4.781 4.340 -0.000 0.000 0.288 344 L C 1.144 177.882 176.870 -0.221 0.000 1.051 344 L CA -0.776 54.083 54.840 0.031 0.000 0.824 344 L CB 1.179 43.308 42.059 0.116 0.000 1.206 344 L HN 0.039 nan 8.230 nan 0.000 0.429 345 L N 4.194 125.219 121.223 -0.330 0.000 2.511 345 L HA 0.096 4.436 4.340 -0.000 0.000 0.239 345 L C 0.682 177.157 176.870 -0.658 0.000 1.400 345 L CA -0.465 54.163 54.840 -0.354 0.000 1.226 345 L CB -0.886 41.051 42.059 -0.203 0.000 1.475 345 L HN 0.755 nan 8.230 nan 0.000 0.428 346 C N -1.688 117.229 119.300 -0.638 0.000 2.365 346 C HA 0.899 5.359 4.460 -0.000 0.000 0.374 346 C C 1.148 176.099 174.990 -0.065 0.000 1.318 346 C CA -0.555 58.129 59.018 -0.557 0.000 2.239 346 C CB 0.488 27.967 27.740 -0.436 0.000 2.144 346 C HN 0.529 nan 8.230 nan 0.000 0.581 347 G N -0.492 108.321 108.800 0.023 0.000 2.642 347 G HA2 0.497 4.457 3.960 -0.000 0.000 0.291 347 G HA3 0.497 4.457 3.960 -0.000 0.000 0.291 347 G C 0.903 175.590 174.900 -0.355 0.000 1.345 347 G CA -0.041 45.100 45.100 0.069 0.000 1.043 347 G HN 1.326 nan 8.290 nan 0.000 0.528 348 G N -0.618 107.757 108.800 -0.708 0.000 2.418 348 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.217 348 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.217 348 G C 2.043 176.691 174.900 -0.420 0.000 1.158 348 G CA 1.772 46.477 45.100 -0.659 0.000 0.771 348 G HN 0.685 nan 8.290 nan 0.000 0.545 349 S N 0.784 116.340 115.700 -0.241 0.000 2.374 349 S HA -0.070 4.400 4.470 -0.000 0.000 0.227 349 S C 2.739 177.239 174.600 -0.165 0.000 1.037 349 S CA 1.757 59.863 58.200 -0.158 0.000 1.024 349 S CB -0.497 62.681 63.200 -0.037 0.000 0.861 349 S HN 0.595 nan 8.310 nan 0.000 0.456 350 A N 0.774 123.512 122.820 -0.137 0.000 1.908 350 A HA 0.057 4.376 4.320 -0.000 0.000 0.218 350 A C 2.352 179.847 177.584 -0.149 0.000 1.181 350 A CA 1.942 53.917 52.037 -0.103 0.000 0.627 350 A CB -1.661 17.300 19.000 -0.065 0.000 0.818 350 A HN 0.639 nan 8.150 nan 0.000 0.445 351 G N -0.775 107.894 108.800 -0.218 0.000 2.421 351 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.216 351 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.216 351 G C 1.827 176.565 174.900 -0.270 0.000 1.171 351 G CA 1.297 46.286 45.100 -0.185 0.000 0.775 351 G HN 0.489 nan 8.290 nan 0.000 0.543 352 S N 0.496 116.006 115.700 -0.317 0.000 2.365 352 S HA -0.160 4.310 4.470 -0.000 0.000 0.225 352 S C 2.555 176.961 174.600 -0.323 0.000 1.039 352 S CA 1.909 59.910 58.200 -0.332 0.000 1.033 352 S CB -0.592 62.435 63.200 -0.288 0.000 0.887 352 S HN 0.502 nan 8.310 nan 0.000 0.447 353 T N 1.670 116.072 114.554 -0.253 0.000 2.821 353 T HA -0.019 4.331 4.350 -0.000 0.000 0.267 353 T C 1.879 176.411 174.700 -0.279 0.000 1.046 353 T CA 1.120 63.082 62.100 -0.231 0.000 1.139 353 T CB -0.317 68.458 68.868 -0.155 0.000 0.871 353 T HN 0.226 nan 8.240 nan 0.000 0.454 354 V N 1.456 121.203 119.914 -0.278 0.000 2.591 354 V HA 0.019 4.139 4.120 -0.000 0.000 0.249 354 V C 2.891 178.623 176.094 -0.604 0.000 1.053 354 V CA 1.134 63.265 62.300 -0.283 0.000 1.068 354 V CB -1.127 30.654 31.823 -0.071 0.000 0.689 354 V HN 0.499 nan 8.190 nan 0.000 0.462 355 A N 0.202 122.424 122.820 -0.997 0.000 1.908 355 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 355 A C 2.380 179.429 177.584 -0.892 0.000 1.181 355 A CA 2.286 53.334 52.037 -1.647 0.000 0.627 355 A CB -0.653 17.532 19.000 -1.358 0.000 0.818 355 A HN 0.341 nan 8.150 nan 0.000 0.445 356 V N -0.381 119.157 119.914 -0.626 0.000 2.379 356 V HA -0.166 3.954 4.120 -0.000 0.000 0.245 356 V C 3.036 178.756 176.094 -0.623 0.000 1.044 356 V CA 1.671 63.618 62.300 -0.589 0.000 1.036 356 V CB -1.185 30.336 31.823 -0.504 0.000 0.664 356 V HN 0.619 nan 8.190 nan 0.000 0.453 357 A N 0.921 123.450 122.820 -0.485 0.000 1.908 357 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 357 A C 2.337 179.725 177.584 -0.326 0.000 1.181 357 A CA 2.272 54.087 52.037 -0.370 0.000 0.627 357 A CB -0.885 17.957 19.000 -0.262 0.000 0.818 357 A HN 0.708 nan 8.150 nan 0.000 0.445 358 V N -2.560 117.133 119.914 -0.368 0.000 3.026 358 V HA -0.169 3.951 4.120 -0.000 0.000 0.265 358 V C 1.699 177.661 176.094 -0.220 0.000 1.121 358 V CA 2.265 64.383 62.300 -0.303 0.000 1.142 358 V CB -0.779 30.695 31.823 -0.582 0.000 0.730 358 V HN 0.556 nan 8.190 nan 0.000 0.503 359 K N 0.983 121.206 120.400 -0.296 0.000 2.161 359 K HA 0.414 4.734 4.320 -0.000 0.000 0.205 359 K C 2.470 178.945 176.600 -0.210 0.000 1.035 359 K CA 0.997 57.160 56.287 -0.208 0.000 0.970 359 K CB -0.393 31.959 32.500 -0.246 0.000 0.866 359 K HN 0.407 nan 8.250 nan 0.000 0.461 360 A N 1.726 124.280 122.820 -0.443 0.000 1.940 360 A HA -0.098 4.222 4.320 -0.000 0.000 0.219 360 A C 2.222 179.729 177.584 -0.129 0.000 1.176 360 A CA 1.930 53.774 52.037 -0.322 0.000 0.631 360 A CB -0.650 18.020 19.000 -0.550 0.000 0.814 360 A HN 0.335 nan 8.150 nan 0.000 0.446 361 A N -1.314 121.420 122.820 -0.144 0.000 2.235 361 A HA 0.055 4.375 4.320 -0.000 0.000 0.208 361 A C 1.835 179.398 177.584 -0.035 0.000 1.172 361 A CA 0.724 52.714 52.037 -0.078 0.000 0.786 361 A CB -0.311 18.639 19.000 -0.085 0.000 0.804 361 A HN 0.478 nan 8.150 nan 0.000 0.479 362 Q N 0.838 120.623 119.800 -0.024 0.000 2.061 362 Q HA -0.252 4.088 4.340 -0.000 0.000 0.204 362 Q C 1.919 177.928 176.000 0.016 0.000 0.984 362 Q CA 2.065 57.873 55.803 0.009 0.000 0.846 362 Q CB -0.514 28.240 28.738 0.026 0.000 0.902 362 Q HN 1.000 nan 8.270 nan 0.000 0.421 363 E N 0.061 120.272 120.200 0.018 0.000 2.219 363 E HA -0.166 4.184 4.350 -0.000 0.000 0.198 363 E C 0.047 176.654 176.600 0.013 0.000 0.998 363 E CA 0.312 56.724 56.400 0.021 0.000 0.818 363 E CB -0.252 29.464 29.700 0.027 0.000 0.741 363 E HN 0.046 nan 8.360 nan 0.000 0.477 364 L N 2.234 123.460 121.223 0.005 0.000 2.453 364 L HA 0.092 4.432 4.340 -0.000 0.000 0.272 364 L C 0.397 177.270 176.870 0.006 0.000 1.182 364 L CA 0.822 55.663 54.840 0.002 0.000 0.858 364 L CB 0.813 42.868 42.059 -0.007 0.000 1.120 364 L HN 0.166 nan 8.230 nan 0.000 0.474 365 Q N 1.728 121.531 119.800 0.006 0.000 2.240 365 Q HA 0.352 4.692 4.340 -0.000 0.000 0.260 365 Q C -0.444 175.559 176.000 0.006 0.000 1.018 365 Q CA -0.947 54.861 55.803 0.008 0.000 0.898 365 Q CB 1.389 30.132 28.738 0.008 0.000 1.301 365 Q HN 0.591 nan 8.270 nan 0.000 0.469 366 E N -0.423 119.781 120.200 0.007 0.000 2.437 366 E HA 0.128 4.478 4.350 -0.000 0.000 0.263 366 E C 0.398 177.000 176.600 0.003 0.000 1.030 366 E CA 0.577 56.980 56.400 0.006 0.000 0.934 366 E CB 0.143 29.847 29.700 0.007 0.000 0.943 366 E HN 0.872 nan 8.360 nan 0.000 0.444 367 G N 2.021 110.822 108.800 0.002 0.000 2.258 367 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.233 367 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.233 367 G C 0.185 175.084 174.900 -0.002 0.000 1.006 367 G CA 0.163 45.263 45.100 -0.000 0.000 0.620 367 G HN 0.540 nan 8.290 nan 0.000 0.511 368 Q N -0.299 119.499 119.800 -0.002 0.000 2.212 368 Q HA 0.722 5.062 4.340 -0.000 0.000 0.238 368 Q C 0.051 176.046 176.000 -0.008 0.000 0.955 368 Q CA -0.569 55.231 55.803 -0.005 0.000 0.906 368 Q CB 1.309 30.044 28.738 -0.005 0.000 1.215 368 Q HN 0.302 nan 8.270 nan 0.000 0.478 369 R N 0.124 120.617 120.500 -0.012 0.000 2.561 369 R HA 0.454 4.794 4.340 -0.000 0.000 0.297 369 R C -1.868 174.419 176.300 -0.023 0.000 0.969 369 R CA -0.329 55.762 56.100 -0.016 0.000 0.879 369 R CB 1.452 31.742 30.300 -0.016 0.000 1.178 369 R HN 0.699 nan 8.270 nan 0.000 0.445 370 C N 5.361 124.644 119.300 -0.027 0.000 2.340 370 C HA 0.655 5.115 4.460 -0.000 0.000 0.323 370 C C -0.844 174.121 174.990 -0.042 0.000 1.260 370 C CA -0.406 58.588 59.018 -0.041 0.000 1.464 370 C CB 0.559 28.269 27.740 -0.051 0.000 2.156 370 C HN 0.608 nan 8.230 nan 0.000 0.476 371 V N 6.886 126.771 119.914 -0.048 0.000 2.394 371 V HA 0.543 4.663 4.120 -0.000 0.000 0.282 371 V C 0.136 176.195 176.094 -0.059 0.000 1.031 371 V CA -0.288 61.985 62.300 -0.045 0.000 0.881 371 V CB 1.432 33.231 31.823 -0.041 0.000 0.982 371 V HN 0.742 nan 8.190 nan 0.000 0.451 372 V N 6.578 126.461 119.914 -0.051 0.000 2.715 372 V HA 0.577 4.696 4.120 -0.000 0.000 0.310 372 V C -0.393 175.679 176.094 -0.037 0.000 1.054 372 V CA -0.597 61.666 62.300 -0.062 0.000 0.928 372 V CB 2.139 33.922 31.823 -0.067 0.000 1.007 372 V HN 0.747 nan 8.190 nan 0.000 0.437 373 I N 6.400 126.942 120.570 -0.047 0.000 2.339 373 I HA 0.386 4.556 4.170 -0.000 0.000 0.290 373 I C -0.651 175.472 176.117 0.011 0.000 0.994 373 I CA -0.397 60.890 61.300 -0.022 0.000 1.191 373 I CB 1.366 39.332 38.000 -0.057 0.000 1.343 373 I HN 0.322 nan 8.210 nan 0.000 0.458 374 L N 8.513 129.785 121.223 0.081 0.000 2.277 374 L HA 0.332 4.672 4.340 -0.000 0.000 0.284 374 L C -1.862 175.123 176.870 0.191 0.000 1.028 374 L CA -1.529 53.402 54.840 0.151 0.000 0.835 374 L CB 1.145 43.381 42.059 0.294 0.000 1.215 374 L HN 0.318 nan 8.230 nan 0.000 0.425 375 P HA -0.119 nan 4.420 nan 0.000 0.215 375 P C -0.438 176.978 177.300 0.193 0.000 1.157 375 P CA 1.232 64.412 63.100 0.133 0.000 0.863 375 P CB 0.205 31.956 31.700 0.085 0.000 0.787 376 D N -3.067 117.470 120.400 0.228 0.000 2.664 376 D HA 0.256 4.896 4.640 -0.000 0.000 0.292 376 D C -0.668 175.753 176.300 0.202 0.000 1.214 376 D CA -0.782 53.364 54.000 0.243 0.000 0.932 376 D CB 0.278 41.201 40.800 0.206 0.000 1.420 376 D HN -0.048 nan 8.370 nan 0.000 0.471 377 S N -1.087 114.704 115.700 0.151 0.000 2.669 377 S HA 0.374 4.844 4.470 -0.000 0.000 0.270 377 S C 1.534 176.203 174.600 0.115 0.000 1.225 377 S CA -0.109 58.093 58.200 0.003 0.000 0.991 377 S CB 0.982 64.181 63.200 -0.001 0.000 0.987 377 S HN 0.968 nan 8.310 nan 0.000 0.552 378 V N -0.718 119.222 119.914 0.043 0.000 2.913 378 V HA -0.005 4.115 4.120 -0.000 0.000 0.260 378 V C 2.523 178.626 176.094 0.015 0.000 1.098 378 V CA 1.462 63.842 62.300 0.134 0.000 1.121 378 V CB -1.370 30.428 31.823 -0.042 0.000 0.714 378 V HN 0.952 nan 8.190 nan 0.000 0.487 379 R N 1.199 121.665 120.500 -0.057 0.000 2.134 379 R HA -0.253 4.087 4.340 -0.000 0.000 0.248 379 R C 1.878 178.050 176.300 -0.213 0.000 1.143 379 R CA 2.424 58.454 56.100 -0.116 0.000 0.957 379 R CB -0.380 29.867 30.300 -0.088 0.000 0.867 379 R HN 0.571 nan 8.270 nan 0.000 0.441 380 N N -0.626 117.846 118.700 -0.380 0.000 2.571 380 N HA -0.088 4.652 4.740 -0.000 0.000 0.189 380 N C -0.341 174.688 175.510 -0.801 0.000 1.154 380 N CA 0.781 53.450 53.050 -0.635 0.000 0.907 380 N CB 0.228 38.215 38.487 -0.834 0.000 0.977 380 N HN 0.381 nan 8.380 nan 0.000 0.449 381 Y N -1.371 118.834 120.300 -0.159 0.000 2.715 381 Y HA 0.292 4.841 4.550 -0.000 0.000 0.255 381 Y C 1.266 176.894 175.900 -0.455 0.000 1.139 381 Y CA -0.508 57.408 58.100 -0.307 0.000 1.151 381 Y CB 0.142 38.437 38.460 -0.276 0.000 1.201 381 Y HN -0.122 nan 8.280 nan 0.000 0.556 382 M N 0.074 119.534 119.600 -0.233 0.000 2.106 382 M HA -0.157 4.323 4.480 -0.000 0.000 0.259 382 M C 1.860 178.014 176.300 -0.242 0.000 1.068 382 M CA 2.108 57.271 55.300 -0.228 0.000 1.100 382 M CB -1.482 31.024 32.600 -0.156 0.000 1.351 382 M HN 0.425 nan 8.290 nan 0.000 0.404 383 T N -3.070 111.347 114.554 -0.228 0.000 3.206 383 T HA 0.226 4.576 4.350 -0.000 0.000 0.253 383 T C 1.000 175.468 174.700 -0.387 0.000 1.042 383 T CA -0.160 61.818 62.100 -0.203 0.000 0.931 383 T CB 0.575 69.381 68.868 -0.104 0.000 1.029 383 T HN 0.270 nan 8.240 nan 0.000 0.564 384 K N 0.345 120.354 120.400 -0.653 0.000 4.485 384 K HA 0.392 4.712 4.320 -0.000 0.000 0.264 384 K C 1.179 177.105 176.600 -1.124 0.000 1.023 384 K CA -0.146 55.253 56.287 -1.480 0.000 1.902 384 K CB -0.321 31.364 32.500 -1.358 0.000 3.087 384 K HN 0.163 nan 8.250 nan 0.000 0.774 385 F N 1.373 120.619 119.950 -1.174 0.000 2.373 385 F HA -0.065 4.462 4.527 -0.000 0.000 0.300 385 F C 1.388 177.046 175.800 -0.237 0.000 1.080 385 F CA 0.888 58.505 58.000 -0.639 0.000 1.417 385 F CB -0.206 38.283 39.000 -0.853 0.000 1.070 385 F HN 0.069 nan 8.300 nan 0.000 0.546 386 L N 0.319 120.979 121.223 -0.939 0.000 2.599 386 L HA 0.224 4.564 4.340 -0.000 0.000 0.230 386 L C 0.227 176.942 176.870 -0.258 0.000 1.141 386 L CA 0.612 55.069 54.840 -0.639 0.000 0.877 386 L CB -0.715 40.916 42.059 -0.713 0.000 1.009 386 L HN 0.351 nan 8.230 nan 0.000 0.447 387 S N -0.643 114.961 115.700 -0.160 0.000 2.519 387 S HA 0.237 4.707 4.470 -0.000 0.000 0.309 387 S C 0.545 175.208 174.600 0.106 0.000 1.100 387 S CA -0.700 57.489 58.200 -0.018 0.000 1.059 387 S CB 1.297 64.493 63.200 -0.005 0.000 1.008 387 S HN 0.184 nan 8.310 nan 0.000 0.478 388 D N 3.695 124.146 120.400 0.084 0.000 2.123 388 D HA -0.074 4.566 4.640 -0.000 0.000 0.196 388 D C 1.922 178.296 176.300 0.122 0.000 0.992 388 D CA 1.298 55.362 54.000 0.107 0.000 0.833 388 D CB 0.001 40.842 40.800 0.068 0.000 0.954 388 D HN 0.552 nan 8.370 nan 0.000 0.455 389 R N -0.588 119.977 120.500 0.108 0.000 2.094 389 R HA -0.185 4.155 4.340 -0.000 0.000 0.239 389 R C 2.175 178.557 176.300 0.136 0.000 1.137 389 R CA 1.601 57.760 56.100 0.097 0.000 0.943 389 R CB -0.528 29.824 30.300 0.088 0.000 0.850 389 R HN 0.305 nan 8.270 nan 0.000 0.433 390 W N 0.885 122.186 121.300 0.001 0.000 2.354 390 W HA -0.187 4.473 4.660 -0.000 0.000 0.315 390 W C 2.062 178.610 176.519 0.048 0.000 1.206 390 W CA 1.294 58.647 57.345 0.013 0.000 1.290 390 W CB -0.083 29.374 29.460 -0.005 0.000 1.152 390 W HN -0.045 nan 8.180 nan 0.000 0.489 391 M N 0.182 120.033 119.600 0.418 0.000 2.106 391 M HA -0.242 4.238 4.480 -0.000 0.000 0.259 391 M C 2.059 178.416 176.300 0.095 0.000 1.068 391 M CA 1.690 57.193 55.300 0.338 0.000 1.100 391 M CB -1.768 31.032 32.600 0.334 0.000 1.351 391 M HN 0.201 nan 8.290 nan 0.000 0.404 392 L N -0.332 120.921 121.223 0.049 0.000 1.988 392 L HA -0.262 4.078 4.340 -0.000 0.000 0.207 392 L C 2.660 179.461 176.870 -0.114 0.000 1.071 392 L CA 1.655 56.486 54.840 -0.016 0.000 0.744 392 L CB -0.916 41.147 42.059 0.006 0.000 0.893 392 L HN 0.297 nan 8.230 nan 0.000 0.433 393 Q N 0.581 120.296 119.800 -0.141 0.000 2.112 393 Q HA -0.232 4.108 4.340 -0.000 0.000 0.206 393 Q C 1.828 177.624 176.000 -0.340 0.000 0.987 393 Q CA 1.754 57.435 55.803 -0.203 0.000 0.858 393 Q CB -0.227 28.401 28.738 -0.184 0.000 0.905 393 Q HN 0.162 nan 8.270 nan 0.000 0.420 394 K N -0.117 119.961 120.400 -0.538 0.000 2.504 394 K HA 0.111 4.431 4.320 -0.000 0.000 0.195 394 K C 0.943 177.034 176.600 -0.848 0.000 1.036 394 K CA 0.799 56.602 56.287 -0.807 0.000 0.984 394 K CB -0.366 31.392 32.500 -1.237 0.000 0.788 394 K HN 0.537 nan 8.250 nan 0.000 0.488 395 G N 1.196 109.699 108.800 -0.494 0.000 2.225 395 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.264 395 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.264 395 G C 0.487 175.223 174.900 -0.274 0.000 1.060 395 G CA 0.177 45.078 45.100 -0.332 0.000 0.833 395 G HN 0.388 nan 8.290 nan 0.000 0.498 396 F N -1.565 118.389 119.950 0.006 0.000 2.622 396 F HA 0.483 5.010 4.527 -0.000 0.000 0.288 396 F C 1.504 177.359 175.800 0.091 0.000 1.120 396 F CA -0.204 57.850 58.000 0.090 0.000 1.423 396 F CB 0.372 39.480 39.000 0.180 0.000 1.127 396 F HN 0.286 nan 8.300 nan 0.000 0.588 397 L N 0.000 121.361 121.223 0.230 0.000 2.949 397 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 397 L CA 0.000 54.935 54.840 0.158 0.000 0.813 397 L CB 0.000 42.160 42.059 0.169 0.000 0.961 397 L HN 0.000 nan 8.230 nan 0.000 0.502