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 3f4b_1_B DATA FIRST_RESID 80 DATA SEQUENCE NEICFIAGVG DSNGYGWGIA KELSKRNVKV IFGVWPPVYN IFIKNLESGK DATA SEQUENCE FDKDMIINND NSKRMQILDV LPLDAGFDNY DDIDEDTKNN KRYNNLKNYS DATA SEQUENCE IEEVANLIYN KYGKISMLVH SLANGREVQK SLLDTSRDGY LDAISKSSYS DATA SEQUENCE LISLCKHFCK FMNSGGSVVS LTYQASQKVV PGYGGGMSSA KAALESDTRV DATA SEQUENCE LAYYLGRKYN IRINTISAGP LKSRAATAIX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE YSFIDYAIDY SEKYAPLKKK LLSTDVGSVA SFLLSKESSA VTGQTIYVDN DATA SEQUENCE GLNIMFGPDD 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 80 N HA 0.000 nan 4.740 nan 0.000 0.220 80 N C 0.000 175.524 175.510 0.023 0.000 1.280 80 N CA 0.000 53.063 53.050 0.021 0.000 0.885 80 N CB 0.000 38.498 38.487 0.018 0.000 1.341 81 E N 1.895 122.106 120.200 0.019 0.000 2.349 81 E HA 0.467 4.822 4.350 0.009 0.000 0.265 81 E C -0.128 176.479 176.600 0.011 0.000 1.064 81 E CA -0.299 56.113 56.400 0.021 0.000 0.886 81 E CB 1.505 31.216 29.700 0.018 0.000 1.036 81 E HN 0.413 nan 8.360 nan 0.000 0.413 82 I N 1.421 122.001 120.570 0.017 0.000 2.509 82 I HA 0.260 4.436 4.170 0.009 0.000 0.293 82 I C -0.723 175.407 176.117 0.022 0.000 1.020 82 I CA -0.837 60.464 61.300 0.000 0.000 1.088 82 I CB 1.769 39.755 38.000 -0.023 0.000 1.267 82 I HN 0.514 nan 8.210 nan 0.000 0.430 83 C N 6.579 125.892 119.300 0.021 0.000 2.417 83 C HA 0.545 5.011 4.460 0.009 0.000 0.324 83 C C -0.603 174.447 174.990 0.100 0.000 1.240 83 C CA -0.733 58.306 59.018 0.035 0.000 1.632 83 C CB 0.506 28.246 27.740 -0.001 0.000 2.241 83 C HN 0.722 nan 8.230 nan 0.000 0.499 84 F N 6.989 126.885 119.950 -0.091 0.000 2.385 84 F HA 0.668 5.200 4.527 0.010 0.000 0.360 84 F C -0.299 175.433 175.800 -0.114 0.000 1.122 84 F CA -0.683 57.259 58.000 -0.096 0.000 1.090 84 F CB 0.525 39.412 39.000 -0.189 0.000 1.150 84 F HN 0.513 nan 8.300 nan 0.000 0.472 85 I N 7.518 127.744 120.570 -0.573 0.000 2.307 85 I HA 0.287 4.462 4.170 0.009 0.000 0.289 85 I C 0.794 176.355 176.117 -0.927 0.000 1.021 85 I CA -0.312 60.610 61.300 -0.629 0.000 1.224 85 I CB 1.462 39.217 38.000 -0.408 0.000 1.376 85 I HN 0.863 nan 8.210 nan 0.000 0.470 86 A N 5.522 127.835 122.820 -0.846 0.000 1.822 86 A HA 0.085 4.410 4.320 0.009 0.000 0.214 86 A C 1.544 178.876 177.584 -0.420 0.000 1.245 86 A CA 1.018 52.662 52.037 -0.655 0.000 0.608 86 A CB -0.963 17.771 19.000 -0.442 0.000 0.896 86 A HN 0.735 nan 8.150 nan 0.000 0.457 87 G N -0.266 108.301 108.800 -0.389 0.000 2.508 87 G HA2 0.457 4.423 3.960 0.009 0.000 0.301 87 G HA3 0.457 4.423 3.960 0.009 0.000 0.301 87 G C -0.736 173.980 174.900 -0.305 0.000 0.965 87 G CA 0.558 45.472 45.100 -0.311 0.000 1.339 87 G HN 1.111 nan 8.290 nan 0.000 0.455 88 V N 2.301 122.016 119.914 -0.331 0.000 2.932 88 V HA 0.881 5.007 4.120 0.009 0.000 0.307 88 V C 0.245 176.072 176.094 -0.444 0.000 1.147 88 V CA 0.108 62.168 62.300 -0.400 0.000 0.951 88 V CB 2.085 33.498 31.823 -0.683 0.000 1.031 88 V HN 0.904 nan 8.190 nan 0.000 0.426 89 G N 3.661 112.231 108.800 -0.383 0.000 4.818 89 G HA2 0.418 4.384 3.960 0.009 0.000 0.253 89 G HA3 0.418 4.384 3.960 0.009 0.000 0.253 89 G C -0.172 174.654 174.900 -0.123 0.000 0.986 89 G CA 0.656 45.506 45.100 -0.417 0.000 0.785 89 G HN 1.262 nan 8.290 nan 0.000 0.325 90 D N -1.946 118.379 120.400 -0.126 0.000 2.649 90 D HA -0.036 4.610 4.640 0.009 0.000 0.507 90 D C 1.150 177.021 176.300 -0.715 0.000 1.091 90 D CA 1.337 55.218 54.000 -0.199 0.000 1.076 90 D CB -1.082 39.726 40.800 0.014 0.000 1.647 90 D HN 0.923 nan 8.370 nan 0.000 0.356 91 S N -0.683 114.569 115.700 -0.746 0.000 2.929 91 S HA -0.300 4.176 4.470 0.009 0.000 0.271 91 S C 0.622 174.867 174.600 -0.591 0.000 1.295 91 S CA 1.285 58.699 58.200 -1.310 0.000 1.277 91 S CB -2.552 59.205 63.200 -2.405 0.000 1.557 91 S HN 0.389 nan 8.310 nan 0.000 0.666 92 N N 1.708 120.220 118.700 -0.313 0.000 2.353 92 N HA 0.297 5.042 4.740 0.009 0.000 0.185 92 N C 0.853 176.265 175.510 -0.163 0.000 1.098 92 N CA 0.912 53.850 53.050 -0.188 0.000 0.872 92 N CB 0.669 39.080 38.487 -0.128 0.000 0.970 92 N HN 0.809 nan 8.380 nan 0.000 0.467 93 G N -1.214 107.507 108.800 -0.131 0.000 2.887 93 G HA2 0.300 4.265 3.960 0.009 0.000 0.277 93 G HA3 0.300 4.265 3.960 0.009 0.000 0.277 93 G C -0.071 174.789 174.900 -0.066 0.000 1.346 93 G CA -0.293 44.718 45.100 -0.150 0.000 1.058 93 G HN -0.036 nan 8.290 nan 0.000 0.535 94 Y N 0.502 120.796 120.300 -0.010 0.000 2.337 94 Y HA 0.077 4.633 4.550 0.009 0.000 0.293 94 Y C 2.837 178.713 175.900 -0.039 0.000 1.123 94 Y CA 0.972 59.066 58.100 -0.010 0.000 1.201 94 Y CB -0.464 37.979 38.460 -0.027 0.000 1.011 94 Y HN 0.511 nan 8.280 nan 0.000 0.545 95 G N -0.345 108.492 108.800 0.063 0.000 2.446 95 G HA2 -0.286 3.679 3.960 0.009 0.000 0.217 95 G HA3 -0.286 3.679 3.960 0.009 0.000 0.217 95 G C 1.681 176.523 174.900 -0.097 0.000 1.168 95 G CA 0.713 45.753 45.100 -0.101 0.000 0.771 95 G HN 0.530 nan 8.290 nan 0.000 0.551 96 W N 2.046 123.233 121.300 -0.188 0.000 2.363 96 W HA -0.057 4.608 4.660 0.009 0.000 0.296 96 W C 2.280 178.791 176.519 -0.015 0.000 1.212 96 W CA 1.513 58.788 57.345 -0.115 0.000 1.260 96 W CB -0.413 28.980 29.460 -0.110 0.000 1.131 96 W HN 0.226 nan 8.180 nan 0.000 0.530 97 G N 0.747 109.675 108.800 0.213 0.000 2.422 97 G HA2 -0.220 3.746 3.960 0.009 0.000 0.218 97 G HA3 -0.220 3.746 3.960 0.009 0.000 0.218 97 G C 1.555 176.490 174.900 0.058 0.000 1.140 97 G CA 1.058 46.263 45.100 0.174 0.000 0.775 97 G HN 0.278 nan 8.290 nan 0.000 0.545 98 I N 1.263 121.844 120.570 0.018 0.000 2.286 98 I HA -0.078 4.098 4.170 0.009 0.000 0.245 98 I C 3.281 179.355 176.117 -0.072 0.000 1.104 98 I CA 0.726 62.009 61.300 -0.027 0.000 1.397 98 I CB -0.279 37.691 38.000 -0.051 0.000 1.072 98 I HN 0.213 nan 8.210 nan 0.000 0.417 99 A N 1.319 124.055 122.820 -0.140 0.000 1.884 99 A HA -0.289 4.036 4.320 0.009 0.000 0.219 99 A C 2.354 179.834 177.584 -0.173 0.000 1.197 99 A CA 2.062 53.999 52.037 -0.166 0.000 0.637 99 A CB -0.639 18.191 19.000 -0.283 0.000 0.827 99 A HN 0.317 nan 8.150 nan 0.000 0.450 100 K N -0.869 119.401 120.400 -0.216 0.000 2.032 100 K HA -0.166 4.159 4.320 0.009 0.000 0.209 100 K C 1.994 178.571 176.600 -0.038 0.000 1.048 100 K CA 1.569 57.788 56.287 -0.114 0.000 0.927 100 K CB -0.145 32.341 32.500 -0.023 0.000 0.712 100 K HN 0.471 nan 8.250 nan 0.000 0.441 101 E N 0.672 120.862 120.200 -0.017 0.000 2.158 101 E HA -0.081 4.275 4.350 0.009 0.000 0.191 101 E C 2.130 178.732 176.600 0.002 0.000 0.982 101 E CA 0.585 56.990 56.400 0.008 0.000 0.823 101 E CB -0.032 29.683 29.700 0.025 0.000 0.766 101 E HN 0.295 nan 8.360 nan 0.000 0.468 102 L N 0.732 121.947 121.223 -0.014 0.000 2.017 102 L HA -0.170 4.176 4.340 0.009 0.000 0.208 102 L C 2.542 179.404 176.870 -0.014 0.000 1.073 102 L CA 0.921 55.754 54.840 -0.012 0.000 0.745 102 L CB -0.450 41.596 42.059 -0.021 0.000 0.894 102 L HN 0.018 nan 8.230 nan 0.000 0.432 103 S N 0.227 115.909 115.700 -0.029 0.000 2.381 103 S HA -0.284 4.191 4.470 0.009 0.000 0.230 103 S C 1.789 176.384 174.600 -0.009 0.000 1.052 103 S CA 2.216 60.400 58.200 -0.027 0.000 1.068 103 S CB -0.326 62.848 63.200 -0.043 0.000 0.918 103 S HN 0.503 nan 8.310 nan 0.000 0.448 104 K N 0.851 121.251 120.400 0.000 0.000 2.555 104 K HA 0.055 4.381 4.320 0.009 0.000 0.193 104 K C 1.702 178.310 176.600 0.014 0.000 1.032 104 K CA 0.846 57.139 56.287 0.010 0.000 1.004 104 K CB -0.026 32.484 32.500 0.017 0.000 0.804 104 K HN 0.140 nan 8.250 nan 0.000 0.496 105 R N 0.871 121.377 120.500 0.011 0.000 2.362 105 R HA 0.106 4.451 4.340 0.009 0.000 0.227 105 R C -0.245 176.061 176.300 0.009 0.000 0.905 105 R CA 0.096 56.204 56.100 0.015 0.000 1.067 105 R CB 0.171 30.482 30.300 0.018 0.000 1.078 105 R HN 0.240 nan 8.270 nan 0.000 0.516 106 N N -0.302 118.401 118.700 0.004 0.000 2.782 106 N HA -0.152 4.593 4.740 0.009 0.000 0.251 106 N C -0.944 174.565 175.510 -0.001 0.000 1.101 106 N CA 0.946 53.997 53.050 0.002 0.000 0.764 106 N CB -1.344 37.147 38.487 0.006 0.000 1.122 106 N HN 0.014 nan 8.380 nan 0.000 0.561 107 V N 0.937 120.849 119.914 -0.004 0.000 2.607 107 V HA 0.175 4.300 4.120 0.009 0.000 0.289 107 V C 0.933 177.017 176.094 -0.016 0.000 1.053 107 V CA -0.138 62.158 62.300 -0.007 0.000 0.996 107 V CB 1.777 33.596 31.823 -0.006 0.000 0.995 107 V HN 0.011 nan 8.190 nan 0.000 0.476 108 K N 2.550 122.937 120.400 -0.021 0.000 2.156 108 K HA 0.657 4.983 4.320 0.009 0.000 0.271 108 K C -1.110 175.465 176.600 -0.042 0.000 0.995 108 K CA -0.458 55.805 56.287 -0.040 0.000 0.890 108 K CB 1.879 34.349 32.500 -0.049 0.000 1.073 108 K HN 0.437 nan 8.250 nan 0.000 0.454 109 V N 4.917 124.803 119.914 -0.046 0.000 2.555 109 V HA 0.473 4.598 4.120 0.009 0.000 0.302 109 V C -0.340 175.772 176.094 0.031 0.000 1.038 109 V CA -0.806 61.506 62.300 0.020 0.000 0.887 109 V CB 1.633 33.495 31.823 0.065 0.000 0.991 109 V HN 0.619 nan 8.190 nan 0.000 0.434 110 I N 4.183 124.867 120.570 0.190 0.000 2.465 110 I HA 0.471 4.647 4.170 0.009 0.000 0.291 110 I C -1.231 175.288 176.117 0.669 0.000 1.014 110 I CA -0.464 61.023 61.300 0.312 0.000 1.093 110 I CB 2.002 40.148 38.000 0.244 0.000 1.267 110 I HN 0.356 nan 8.210 nan 0.000 0.431 111 F N 3.391 123.498 119.950 0.263 0.000 2.385 111 F HA 0.487 5.020 4.527 0.010 0.000 0.360 111 F C 0.903 176.921 175.800 0.362 0.000 1.122 111 F CA -1.378 56.746 58.000 0.207 0.000 1.090 111 F CB 1.384 40.517 39.000 0.221 0.000 1.150 111 F HN 0.374 nan 8.300 nan 0.000 0.472 112 G N 2.541 111.577 108.800 0.393 0.000 2.372 112 G HA2 0.528 4.493 3.960 0.009 0.000 0.283 112 G HA3 0.528 4.493 3.960 0.009 0.000 0.283 112 G C -1.310 173.694 174.900 0.173 0.000 1.177 112 G CA -0.401 44.953 45.100 0.423 0.000 0.842 112 G HN 0.450 nan 8.290 nan 0.000 0.503 113 V N 3.000 123.051 119.914 0.229 0.000 2.668 113 V HA 0.260 4.385 4.120 0.009 0.000 0.304 113 V C -0.819 175.423 176.094 0.247 0.000 1.071 113 V CA -1.076 61.330 62.300 0.176 0.000 0.894 113 V CB 1.945 33.914 31.823 0.243 0.000 1.008 113 V HN 0.861 nan 8.190 nan 0.000 0.425 114 W N 8.802 130.112 121.300 0.018 0.000 2.520 114 W HA 0.193 4.859 4.660 0.010 0.000 0.337 114 W C -1.784 174.732 176.519 -0.004 0.000 1.406 114 W CA -1.386 55.974 57.345 0.025 0.000 1.318 114 W CB 0.571 30.036 29.460 0.008 0.000 1.338 114 W HN 0.477 nan 8.180 nan 0.000 0.570 115 P HA -0.264 nan 4.420 nan 0.000 0.217 115 P C -1.130 175.780 177.300 -0.651 0.000 1.158 115 P CA 3.022 65.785 63.100 -0.562 0.000 0.887 115 P CB -0.850 30.211 31.700 -1.065 0.000 0.792 116 P HA -0.129 nan 4.420 nan 0.000 0.218 116 P C 1.224 178.266 177.300 -0.430 0.000 1.146 116 P CA 1.433 64.053 63.100 -0.801 0.000 0.813 116 P CB -0.462 30.485 31.700 -1.254 0.000 0.778 117 V N -6.037 113.707 119.914 -0.283 0.000 3.427 117 V HA 0.191 4.317 4.120 0.009 0.000 0.305 117 V C 1.790 177.946 176.094 0.104 0.000 1.412 117 V CA -0.190 62.095 62.300 -0.025 0.000 1.086 117 V CB -1.338 30.545 31.823 0.099 0.000 0.964 117 V HN -0.035 nan 8.190 nan 0.000 0.439 118 Y N 2.416 122.689 120.300 -0.044 0.000 2.153 118 Y HA -0.036 4.520 4.550 0.009 0.000 0.289 118 Y C 2.135 178.113 175.900 0.129 0.000 1.127 118 Y CA 2.396 60.540 58.100 0.074 0.000 1.131 118 Y CB -0.408 38.052 38.460 0.000 0.000 0.995 118 Y HN 0.329 nan 8.280 nan 0.000 0.505 119 N N 0.276 118.957 118.700 -0.031 0.000 2.104 119 N HA -0.234 4.511 4.740 0.009 0.000 0.190 119 N C 1.872 177.322 175.510 -0.100 0.000 1.024 119 N CA 1.825 54.800 53.050 -0.125 0.000 0.853 119 N CB -0.238 38.232 38.487 -0.027 0.000 1.008 119 N HN 0.354 nan 8.380 nan 0.000 0.424 120 I N 0.124 120.685 120.570 -0.015 0.000 2.226 120 I HA -0.268 3.907 4.170 0.009 0.000 0.245 120 I C 2.034 178.195 176.117 0.073 0.000 1.100 120 I CA 0.996 62.308 61.300 0.020 0.000 1.374 120 I CB -0.243 37.788 38.000 0.052 0.000 1.057 120 I HN 0.155 nan 8.210 nan 0.000 0.413 121 F N 1.668 121.621 119.950 0.004 0.000 2.126 121 F HA -0.218 4.315 4.527 0.010 0.000 0.299 121 F C 2.279 178.133 175.800 0.091 0.000 1.096 121 F CA 1.654 59.733 58.000 0.132 0.000 1.255 121 F CB -0.224 38.873 39.000 0.162 0.000 0.997 121 F HN -0.085 nan 8.300 nan 0.000 0.479 122 I N -0.020 120.459 120.570 -0.152 0.000 2.394 122 I HA -0.251 3.924 4.170 0.009 0.000 0.251 122 I C 2.171 178.157 176.117 -0.218 0.000 1.136 122 I CA 1.222 62.364 61.300 -0.263 0.000 1.425 122 I CB -0.472 37.336 38.000 -0.321 0.000 1.079 122 I HN 0.157 nan 8.210 nan 0.000 0.425 123 K N 0.394 120.690 120.400 -0.174 0.000 2.167 123 K HA -0.076 4.250 4.320 0.009 0.000 0.203 123 K C 1.826 178.301 176.600 -0.209 0.000 1.052 123 K CA 0.737 56.932 56.287 -0.154 0.000 0.956 123 K CB -0.040 32.395 32.500 -0.109 0.000 0.735 123 K HN 0.242 nan 8.250 nan 0.000 0.451 124 N N 1.275 119.817 118.700 -0.263 0.000 2.120 124 N HA -0.153 4.593 4.740 0.009 0.000 0.188 124 N C 1.760 176.878 175.510 -0.654 0.000 1.024 124 N CA 0.941 53.704 53.050 -0.479 0.000 0.852 124 N CB -0.092 38.058 38.487 -0.561 0.000 1.003 124 N HN 0.091 nan 8.380 nan 0.000 0.424 125 L N 1.593 122.509 121.223 -0.511 0.000 2.095 125 L HA 0.022 4.368 4.340 0.009 0.000 0.204 125 L C 1.601 178.348 176.870 -0.204 0.000 1.080 125 L CA 1.585 56.228 54.840 -0.328 0.000 0.759 125 L CB -0.297 41.621 42.059 -0.236 0.000 0.914 125 L HN 0.061 nan 8.230 nan 0.000 0.439 126 E N -0.808 119.281 120.200 -0.185 0.000 2.482 126 E HA -0.068 4.288 4.350 0.009 0.000 0.196 126 E C 1.524 178.052 176.600 -0.120 0.000 1.047 126 E CA 0.790 57.117 56.400 -0.121 0.000 0.869 126 E CB -0.021 29.619 29.700 -0.100 0.000 0.836 126 E HN 0.651 nan 8.360 nan 0.000 0.520 127 S N -0.694 114.907 115.700 -0.165 0.000 2.597 127 S HA 0.238 4.714 4.470 0.009 0.000 0.224 127 S C 1.355 175.860 174.600 -0.157 0.000 0.955 127 S CA 0.062 58.173 58.200 -0.148 0.000 0.933 127 S CB 0.502 63.607 63.200 -0.158 0.000 0.788 127 S HN 0.253 nan 8.310 nan 0.000 0.488 128 G N 1.648 110.350 108.800 -0.164 0.000 2.273 128 G HA2 -0.326 3.639 3.960 0.009 0.000 0.280 128 G HA3 -0.326 3.639 3.960 0.009 0.000 0.280 128 G C 0.540 175.337 174.900 -0.172 0.000 1.047 128 G CA 0.663 45.688 45.100 -0.125 0.000 0.869 128 G HN 0.553 nan 8.290 nan 0.000 0.502 129 K N -1.080 119.110 120.400 -0.349 0.000 2.167 129 K HA 0.225 4.551 4.320 0.009 0.000 0.203 129 K C 1.415 177.830 176.600 -0.307 0.000 1.052 129 K CA 1.061 57.109 56.287 -0.397 0.000 0.956 129 K CB -0.082 32.065 32.500 -0.588 0.000 0.735 129 K HN 0.369 nan 8.250 nan 0.000 0.451 130 F N 0.986 120.884 119.950 -0.087 0.000 2.692 130 F HA 0.099 4.631 4.527 0.010 0.000 0.303 130 F C 1.111 176.941 175.800 0.050 0.000 1.114 130 F CA -0.188 57.760 58.000 -0.088 0.000 1.361 130 F CB -0.201 38.710 39.000 -0.149 0.000 1.063 130 F HN -0.048 nan 8.300 nan 0.000 0.550 131 D N 1.324 121.802 120.400 0.129 0.000 2.182 131 D HA -0.182 4.464 4.640 0.009 0.000 0.201 131 D C 2.119 178.501 176.300 0.137 0.000 0.986 131 D CA 1.261 55.333 54.000 0.119 0.000 0.847 131 D CB -0.003 40.822 40.800 0.041 0.000 0.942 131 D HN 0.417 nan 8.370 nan 0.000 0.467 132 K N -0.149 120.323 120.400 0.119 0.000 2.305 132 K HA -0.012 4.313 4.320 0.009 0.000 0.199 132 K C 0.738 177.433 176.600 0.159 0.000 1.047 132 K CA 0.797 57.149 56.287 0.109 0.000 0.976 132 K CB 0.207 32.747 32.500 0.067 0.000 0.765 132 K HN -0.119 nan 8.250 nan 0.000 0.474 133 D N 1.067 121.602 120.400 0.225 0.000 2.340 133 D HA 0.049 4.694 4.640 0.009 0.000 0.220 133 D C 1.256 177.885 176.300 0.549 0.000 1.039 133 D CA 0.687 54.880 54.000 0.323 0.000 0.866 133 D CB 0.164 41.033 40.800 0.115 0.000 0.913 133 D HN 0.298 nan 8.370 nan 0.000 0.523 134 M N -0.009 119.843 119.600 0.420 0.000 2.431 134 M HA 0.204 4.689 4.480 0.009 0.000 0.237 134 M C 0.301 176.701 176.300 0.168 0.000 1.130 134 M CA 0.095 55.580 55.300 0.308 0.000 1.002 134 M CB 0.818 33.573 32.600 0.258 0.000 1.524 134 M HN -0.156 nan 8.290 nan 0.000 0.482 135 I N 2.048 122.715 120.570 0.162 0.000 2.371 135 I HA 0.262 4.437 4.170 0.009 0.000 0.290 135 I C -0.676 175.495 176.117 0.090 0.000 1.028 135 I CA -0.513 60.849 61.300 0.105 0.000 1.345 135 I CB 0.846 38.901 38.000 0.092 0.000 1.407 135 I HN 0.040 nan 8.210 nan 0.000 0.501 136 I N 5.678 126.286 120.570 0.063 0.000 2.545 136 I HA 0.283 4.458 4.170 0.009 0.000 0.292 136 I C -0.079 176.062 176.117 0.040 0.000 1.040 136 I CA -0.755 60.575 61.300 0.051 0.000 1.068 136 I CB 1.221 39.243 38.000 0.037 0.000 1.251 136 I HN 0.376 nan 8.210 nan 0.000 0.424 137 N N 3.676 122.399 118.700 0.038 0.000 2.219 137 N HA -0.054 4.691 4.740 0.009 0.000 0.263 137 N C -0.398 175.127 175.510 0.026 0.000 1.269 137 N CA 0.326 53.395 53.050 0.030 0.000 0.831 137 N CB -0.111 38.392 38.487 0.028 0.000 1.059 137 N HN 0.740 nan 8.380 nan 0.000 0.475 138 N N 0.408 119.122 118.700 0.023 0.000 2.482 138 N HA 0.287 5.032 4.740 0.009 0.000 0.260 138 N C -1.282 174.244 175.510 0.026 0.000 1.236 138 N CA -0.453 52.610 53.050 0.023 0.000 0.938 138 N CB 0.687 39.185 38.487 0.019 0.000 1.128 138 N HN 0.427 nan 8.380 nan 0.000 0.448 139 D N -0.630 119.785 120.400 0.026 0.000 2.964 139 D HA 0.314 4.959 4.640 0.009 0.000 0.234 139 D C -1.416 174.899 176.300 0.024 0.000 1.223 139 D CA -0.701 53.316 54.000 0.029 0.000 0.889 139 D CB 0.554 41.375 40.800 0.035 0.000 1.609 139 D HN 0.398 nan 8.370 nan 0.000 0.523 140 N N 0.528 119.241 118.700 0.023 0.000 2.408 140 N HA 0.665 5.411 4.740 0.009 0.000 0.280 140 N C -0.764 174.759 175.510 0.021 0.000 1.002 140 N CA -0.410 52.655 53.050 0.025 0.000 0.907 140 N CB 1.692 40.194 38.487 0.025 0.000 1.161 140 N HN 0.649 nan 8.380 nan 0.000 0.488 141 S N 0.434 116.147 115.700 0.022 0.000 2.636 141 S HA 0.620 5.096 4.470 0.009 0.000 0.268 141 S C -1.325 173.291 174.600 0.025 0.000 1.159 141 S CA -0.894 57.323 58.200 0.028 0.000 0.815 141 S CB 2.217 65.438 63.200 0.034 0.000 1.130 141 S HN 0.330 nan 8.310 nan 0.000 0.471 142 K N 1.003 121.420 120.400 0.029 0.000 2.756 142 K HA 0.452 4.778 4.320 0.009 0.000 0.218 142 K C -0.778 175.839 176.600 0.028 0.000 1.057 142 K CA -0.233 56.069 56.287 0.025 0.000 1.056 142 K CB 0.671 33.184 32.500 0.022 0.000 1.235 142 K HN 0.680 nan 8.250 nan 0.000 0.547 143 R N 2.014 122.531 120.500 0.028 0.000 2.583 143 R HA 0.366 4.711 4.340 0.009 0.000 0.268 143 R C 0.138 176.449 176.300 0.019 0.000 1.101 143 R CA -0.757 55.364 56.100 0.035 0.000 1.180 143 R CB 0.850 31.175 30.300 0.041 0.000 1.128 143 R HN 0.624 nan 8.270 nan 0.000 0.568 144 M N 1.130 120.741 119.600 0.018 0.000 2.274 144 M HA 0.108 4.593 4.480 0.009 0.000 0.344 144 M C -0.930 175.351 176.300 -0.032 0.000 1.161 144 M CA 0.450 55.736 55.300 -0.024 0.000 1.126 144 M CB 0.892 33.453 32.600 -0.064 0.000 1.522 144 M HN 0.370 nan 8.290 nan 0.000 0.461 145 Q N 5.099 124.863 119.800 -0.059 0.000 2.414 145 Q HA 0.414 4.760 4.340 0.009 0.000 0.256 145 Q C -1.329 174.607 176.000 -0.107 0.000 0.974 145 Q CA -0.312 55.454 55.803 -0.061 0.000 0.723 145 Q CB 1.546 30.265 28.738 -0.031 0.000 1.281 145 Q HN 0.734 nan 8.270 nan 0.000 0.470 146 I N 3.458 123.927 120.570 -0.168 0.000 2.578 146 I HA -0.130 4.046 4.170 0.009 0.000 0.286 146 I C 1.499 177.525 176.117 -0.153 0.000 1.126 146 I CA 0.205 61.343 61.300 -0.269 0.000 1.380 146 I CB 0.415 38.153 38.000 -0.438 0.000 1.408 146 I HN 0.667 nan 8.210 nan 0.000 0.532 147 L N 4.409 125.553 121.223 -0.131 0.000 2.042 147 L HA -0.152 4.193 4.340 0.009 0.000 0.210 147 L C 0.581 177.448 176.870 -0.005 0.000 1.076 147 L CA 1.661 56.454 54.840 -0.079 0.000 0.749 147 L CB -0.089 41.850 42.059 -0.200 0.000 0.893 147 L HN 0.751 nan 8.230 nan 0.000 0.432 148 D N -3.130 117.256 120.400 -0.023 0.000 2.742 148 D HA 0.299 4.944 4.640 0.009 0.000 0.262 148 D C -1.546 174.835 176.300 0.137 0.000 1.240 148 D CA -0.239 53.822 54.000 0.100 0.000 0.752 148 D CB 2.038 42.966 40.800 0.213 0.000 1.290 148 D HN -0.342 nan 8.370 nan 0.000 0.420 149 V N 2.379 122.441 119.914 0.247 0.000 2.488 149 V HA 0.460 4.586 4.120 0.009 0.000 0.293 149 V C -0.211 176.163 176.094 0.468 0.000 1.027 149 V CA -0.587 61.959 62.300 0.410 0.000 0.862 149 V CB 1.384 33.498 31.823 0.484 0.000 1.008 149 V HN 0.398 nan 8.190 nan 0.000 0.428 150 L N 5.756 127.226 121.223 0.412 0.000 2.334 150 L HA 0.690 5.036 4.340 0.009 0.000 0.270 150 L C -2.573 174.341 176.870 0.073 0.000 1.018 150 L CA -2.158 52.819 54.840 0.228 0.000 0.811 150 L CB 2.199 44.374 42.059 0.194 0.000 1.271 150 L HN 0.356 nan 8.230 nan 0.000 0.443 151 P HA 0.389 nan 4.420 nan 0.000 0.284 151 P C -1.184 176.188 177.300 0.121 0.000 1.253 151 P CA -0.341 62.591 63.100 -0.281 0.000 0.800 151 P CB 1.220 32.608 31.700 -0.521 0.000 0.961 152 L N 2.495 123.851 121.223 0.223 0.000 2.639 152 L HA 0.340 4.686 4.340 0.009 0.000 0.264 152 L C -1.512 175.619 176.870 0.435 0.000 0.948 152 L CA -0.451 54.605 54.840 0.360 0.000 0.912 152 L CB 2.012 44.287 42.059 0.360 0.000 1.294 152 L HN 0.278 nan 8.230 nan 0.000 0.412 153 D N 3.882 124.624 120.400 0.571 0.000 2.454 153 D HA 0.364 5.010 4.640 0.009 0.000 0.225 153 D C 0.666 177.218 176.300 0.421 0.000 1.081 153 D CA -0.107 54.263 54.000 0.616 0.000 0.864 153 D CB 2.105 43.440 40.800 0.892 0.000 1.040 153 D HN 0.641 nan 8.370 nan 0.000 0.517 154 A N 2.622 125.594 122.820 0.253 0.000 2.255 154 A HA 0.171 4.496 4.320 0.009 0.000 0.206 154 A C 1.706 179.356 177.584 0.110 0.000 1.193 154 A CA 0.629 52.772 52.037 0.177 0.000 0.794 154 A CB -0.053 19.012 19.000 0.108 0.000 0.794 154 A HN 0.533 nan 8.150 nan 0.000 0.481 155 G N -1.528 107.286 108.800 0.022 0.000 3.141 155 G HA2 0.388 4.353 3.960 0.009 0.000 0.218 155 G HA3 0.388 4.353 3.960 0.009 0.000 0.218 155 G C -0.158 174.522 174.900 -0.367 0.000 1.170 155 G CA -0.014 44.977 45.100 -0.182 0.000 0.769 155 G HN 0.258 nan 8.290 nan 0.000 0.546 156 F N 0.035 120.080 119.950 0.159 0.000 2.547 156 F HA 0.402 4.935 4.527 0.010 0.000 0.316 156 F C 0.267 176.129 175.800 0.103 0.000 1.121 156 F CA -1.576 56.490 58.000 0.110 0.000 0.911 156 F CB 2.141 41.192 39.000 0.084 0.000 1.179 156 F HN -0.121 nan 8.300 nan 0.000 0.443 157 D N 1.012 121.588 120.400 0.294 0.000 2.201 157 D HA 0.006 4.651 4.640 0.009 0.000 0.209 157 D C 0.074 176.401 176.300 0.046 0.000 0.961 157 D CA 1.226 55.350 54.000 0.205 0.000 0.861 157 D CB 0.154 41.152 40.800 0.329 0.000 0.997 157 D HN 0.586 nan 8.370 nan 0.000 0.486 158 N N -1.713 117.036 118.700 0.080 0.000 2.610 158 N HA 0.011 4.757 4.740 0.009 0.000 0.264 158 N C 0.247 175.752 175.510 -0.009 0.000 1.348 158 N CA -0.819 52.244 53.050 0.020 0.000 0.819 158 N CB 0.825 39.342 38.487 0.049 0.000 1.521 158 N HN -0.213 nan 8.380 nan 0.000 0.497 159 Y N 0.641 120.866 120.300 -0.125 0.000 2.102 159 Y HA -0.271 4.285 4.550 0.009 0.000 0.280 159 Y C 0.949 176.759 175.900 -0.148 0.000 1.178 159 Y CA 2.261 60.250 58.100 -0.185 0.000 1.146 159 Y CB -0.438 37.928 38.460 -0.157 0.000 0.968 159 Y HN 0.609 nan 8.280 nan 0.000 0.504 160 D N 0.163 120.431 120.400 -0.220 0.000 2.271 160 D HA -0.186 4.460 4.640 0.009 0.000 0.207 160 D C 1.551 177.688 176.300 -0.271 0.000 0.983 160 D CA 1.515 55.355 54.000 -0.266 0.000 0.878 160 D CB -0.212 40.553 40.800 -0.058 0.000 0.920 160 D HN 0.555 nan 8.370 nan 0.000 0.479 161 D N 0.489 120.767 120.400 -0.204 0.000 2.149 161 D HA -0.010 4.635 4.640 0.009 0.000 0.206 161 D C 1.382 177.563 176.300 -0.198 0.000 0.967 161 D CA -0.114 53.843 54.000 -0.073 0.000 0.848 161 D CB 0.121 41.011 40.800 0.150 0.000 0.998 161 D HN 0.277 nan 8.370 nan 0.000 0.474 162 I N 3.191 123.411 120.570 -0.584 0.000 2.769 162 I HA -0.081 4.095 4.170 0.009 0.000 0.285 162 I C 0.499 176.294 176.117 -0.536 0.000 1.173 162 I CA -0.559 60.108 61.300 -1.054 0.000 1.389 162 I CB 0.314 37.529 38.000 -1.308 0.000 1.404 162 I HN -0.074 nan 8.210 nan 0.000 0.544 163 D N 5.323 125.561 120.400 -0.270 0.000 2.356 163 D HA -0.094 4.552 4.640 0.009 0.000 0.258 163 D C 0.592 176.813 176.300 -0.133 0.000 1.279 163 D CA -0.013 53.908 54.000 -0.131 0.000 1.016 163 D CB 0.492 41.288 40.800 -0.007 0.000 1.107 163 D HN 0.706 nan 8.370 nan 0.000 0.544 164 E N -0.577 119.580 120.200 -0.072 0.000 2.060 164 E HA -0.107 4.248 4.350 0.009 0.000 0.189 164 E C 1.360 177.942 176.600 -0.031 0.000 0.974 164 E CA 1.052 57.423 56.400 -0.048 0.000 0.808 164 E CB -0.349 29.334 29.700 -0.028 0.000 0.768 164 E HN 0.358 nan 8.360 nan 0.000 0.453 165 D N -0.350 120.039 120.400 -0.018 0.000 2.172 165 D HA -0.184 4.462 4.640 0.009 0.000 0.196 165 D C 1.702 177.989 176.300 -0.022 0.000 0.999 165 D CA 1.806 55.802 54.000 -0.007 0.000 0.856 165 D CB -0.661 40.143 40.800 0.007 0.000 0.934 165 D HN 0.235 nan 8.370 nan 0.000 0.453 166 T N -0.714 113.803 114.554 -0.061 0.000 3.035 166 T HA -0.008 4.348 4.350 0.009 0.000 0.259 166 T C 1.657 176.267 174.700 -0.151 0.000 1.078 166 T CA 0.536 62.538 62.100 -0.165 0.000 1.132 166 T CB 0.110 68.849 68.868 -0.214 0.000 0.900 166 T HN 0.019 nan 8.240 nan 0.000 0.480 167 K N 1.123 121.478 120.400 -0.075 0.000 2.147 167 K HA 0.016 4.341 4.320 0.009 0.000 0.205 167 K C 0.899 177.530 176.600 0.051 0.000 1.049 167 K CA 0.989 57.282 56.287 0.010 0.000 0.936 167 K CB 0.075 32.580 32.500 0.008 0.000 0.722 167 K HN 0.211 nan 8.250 nan 0.000 0.446 168 N N 1.103 119.821 118.700 0.030 0.000 2.321 168 N HA 0.001 4.747 4.740 0.009 0.000 0.242 168 N C -0.789 174.755 175.510 0.057 0.000 1.141 168 N CA -0.004 53.072 53.050 0.044 0.000 0.864 168 N CB 0.142 38.646 38.487 0.029 0.000 1.100 168 N HN 0.147 nan 8.380 nan 0.000 0.510 169 N N 0.725 119.476 118.700 0.085 0.000 2.456 169 N HA 0.071 4.816 4.740 0.009 0.000 0.288 169 N C 1.123 176.723 175.510 0.151 0.000 1.059 169 N CA -0.406 52.719 53.050 0.125 0.000 0.946 169 N CB 1.342 39.927 38.487 0.164 0.000 1.150 169 N HN -0.115 nan 8.380 nan 0.000 0.479 170 K N 1.696 122.151 120.400 0.092 0.000 2.293 170 K HA -0.144 4.181 4.320 0.009 0.000 0.204 170 K C 0.795 177.406 176.600 0.017 0.000 1.045 170 K CA 1.267 57.583 56.287 0.048 0.000 0.933 170 K CB 0.169 32.684 32.500 0.024 0.000 0.736 170 K HN 0.498 nan 8.250 nan 0.000 0.463 171 R N -0.965 119.545 120.500 0.018 0.000 2.223 171 R HA 0.007 4.353 4.340 0.009 0.000 0.198 171 R C 1.195 177.287 176.300 -0.347 0.000 0.984 171 R CA 0.852 56.827 56.100 -0.208 0.000 1.018 171 R CB 0.003 30.063 30.300 -0.400 0.000 0.945 171 R HN 0.328 nan 8.270 nan 0.000 0.479 172 Y N -0.372 119.862 120.300 -0.110 0.000 2.462 172 Y HA 0.196 4.751 4.550 0.009 0.000 0.253 172 Y C 1.279 177.170 175.900 -0.015 0.000 1.095 172 Y CA -0.230 57.788 58.100 -0.136 0.000 1.283 172 Y CB -0.095 38.306 38.460 -0.097 0.000 1.138 172 Y HN -0.050 nan 8.280 nan 0.000 0.522 173 N N 0.755 119.545 118.700 0.150 0.000 2.609 173 N HA -0.114 4.631 4.740 0.009 0.000 0.190 173 N C 0.723 176.275 175.510 0.070 0.000 1.157 173 N CA 1.004 54.118 53.050 0.106 0.000 0.918 173 N CB -0.219 38.315 38.487 0.079 0.000 0.978 173 N HN 0.481 nan 8.380 nan 0.000 0.448 174 N N -0.495 118.231 118.700 0.043 0.000 2.197 174 N HA 0.086 4.832 4.740 0.009 0.000 0.201 174 N C -0.291 175.238 175.510 0.032 0.000 1.148 174 N CA 0.117 53.185 53.050 0.030 0.000 0.883 174 N CB 0.912 39.406 38.487 0.011 0.000 1.012 174 N HN 0.108 nan 8.380 nan 0.000 0.507 175 L N 0.012 121.247 121.223 0.020 0.000 2.371 175 L HA 0.576 4.922 4.340 0.009 0.000 0.262 175 L C -0.449 176.550 176.870 0.216 0.000 1.006 175 L CA -0.736 54.111 54.840 0.012 0.000 0.818 175 L CB 2.411 44.331 42.059 -0.232 0.000 1.354 175 L HN -0.178 nan 8.230 nan 0.000 0.415 176 K N 0.996 121.557 120.400 0.267 0.000 2.556 176 K HA 0.384 4.709 4.320 0.009 0.000 0.274 176 K C -1.161 175.573 176.600 0.224 0.000 0.966 176 K CA -1.133 55.346 56.287 0.320 0.000 0.865 176 K CB 1.943 34.516 32.500 0.122 0.000 1.444 176 K HN 0.563 nan 8.250 nan 0.000 0.433 177 N N 0.870 119.589 118.700 0.032 0.000 2.771 177 N HA -0.189 4.557 4.740 0.009 0.000 0.249 177 N C -0.536 175.016 175.510 0.070 0.000 1.069 177 N CA 0.941 53.977 53.050 -0.023 0.000 0.688 177 N CB -1.431 37.057 38.487 0.001 0.000 0.928 177 N HN 0.635 nan 8.380 nan 0.000 0.551 178 Y N -4.135 116.211 120.300 0.076 0.000 2.445 178 Y HA 0.540 5.095 4.550 0.009 0.000 0.247 178 Y C 1.094 177.102 175.900 0.181 0.000 1.129 178 Y CA -0.618 57.552 58.100 0.118 0.000 1.251 178 Y CB -0.090 38.450 38.460 0.133 0.000 1.176 178 Y HN -0.011 nan 8.280 nan 0.000 0.522 179 S N 1.191 116.850 115.700 -0.067 0.000 2.569 179 S HA 0.083 4.559 4.470 0.009 0.000 0.274 179 S C 1.535 176.176 174.600 0.069 0.000 1.353 179 S CA -0.155 58.074 58.200 0.049 0.000 1.023 179 S CB 0.381 63.550 63.200 -0.051 0.000 0.876 179 S HN 0.404 nan 8.310 nan 0.000 0.540 180 I N 1.588 122.195 120.570 0.063 0.000 2.127 180 I HA -0.195 3.981 4.170 0.009 0.000 0.241 180 I C 2.629 178.624 176.117 -0.204 0.000 1.075 180 I CA 1.526 62.837 61.300 0.019 0.000 1.334 180 I CB -0.284 37.745 38.000 0.048 0.000 1.040 180 I HN 0.785 nan 8.210 nan 0.000 0.405 181 E N 0.956 120.856 120.200 -0.501 0.000 2.150 181 E HA -0.240 4.115 4.350 0.009 0.000 0.193 181 E C 1.974 178.473 176.600 -0.168 0.000 0.985 181 E CA 1.085 57.203 56.400 -0.470 0.000 0.814 181 E CB 0.052 29.498 29.700 -0.423 0.000 0.752 181 E HN 0.488 nan 8.360 nan 0.000 0.466 182 E N 0.103 120.236 120.200 -0.112 0.000 2.058 182 E HA -0.203 4.153 4.350 0.009 0.000 0.194 182 E C 2.300 178.874 176.600 -0.044 0.000 0.997 182 E CA 1.944 58.306 56.400 -0.063 0.000 0.801 182 E CB -0.055 29.605 29.700 -0.067 0.000 0.746 182 E HN 0.359 nan 8.360 nan 0.000 0.450 183 V N -1.368 118.535 119.914 -0.017 0.000 2.548 183 V HA -0.063 4.062 4.120 0.009 0.000 0.249 183 V C 2.183 178.235 176.094 -0.070 0.000 1.055 183 V CA 1.485 63.786 62.300 0.002 0.000 1.065 183 V CB -0.660 31.216 31.823 0.089 0.000 0.681 183 V HN 0.217 nan 8.190 nan 0.000 0.462 184 A N 1.285 123.986 122.820 -0.199 0.000 1.877 184 A HA -0.176 4.150 4.320 0.009 0.000 0.216 184 A C 2.074 179.557 177.584 -0.169 0.000 1.186 184 A CA 2.167 53.886 52.037 -0.529 0.000 0.620 184 A CB -0.929 17.500 19.000 -0.952 0.000 0.822 184 A HN 0.596 nan 8.150 nan 0.000 0.443 185 N N 0.057 118.725 118.700 -0.053 0.000 2.084 185 N HA -0.136 4.610 4.740 0.009 0.000 0.190 185 N C 1.730 177.188 175.510 -0.087 0.000 1.030 185 N CA 1.408 54.429 53.050 -0.048 0.000 0.849 185 N CB -0.670 37.828 38.487 0.017 0.000 1.012 185 N HN 0.558 nan 8.380 nan 0.000 0.423 186 L N 0.616 121.804 121.223 -0.057 0.000 2.043 186 L HA -0.144 4.202 4.340 0.009 0.000 0.212 186 L C 1.856 178.708 176.870 -0.029 0.000 1.075 186 L CA 1.336 56.150 54.840 -0.044 0.000 0.752 186 L CB -0.180 41.870 42.059 -0.016 0.000 0.891 186 L HN 0.125 nan 8.230 nan 0.000 0.432 187 I N -1.477 119.094 120.570 0.002 0.000 2.286 187 I HA -0.296 3.880 4.170 0.009 0.000 0.245 187 I C 2.393 178.555 176.117 0.075 0.000 1.104 187 I CA 1.357 62.724 61.300 0.112 0.000 1.397 187 I CB -0.390 37.684 38.000 0.123 0.000 1.072 187 I HN 0.339 nan 8.210 nan 0.000 0.417 188 Y N 2.445 122.611 120.300 -0.222 0.000 2.097 188 Y HA -0.339 4.217 4.550 0.009 0.000 0.282 188 Y C 2.480 178.220 175.900 -0.266 0.000 1.152 188 Y CA 1.898 59.772 58.100 -0.378 0.000 1.136 188 Y CB -0.205 37.600 38.460 -1.093 0.000 0.975 188 Y HN 0.184 nan 8.280 nan 0.000 0.498 189 N N 0.928 119.432 118.700 -0.328 0.000 2.027 189 N HA -0.292 4.454 4.740 0.009 0.000 0.200 189 N C 1.842 177.155 175.510 -0.328 0.000 1.042 189 N CA 2.208 55.061 53.050 -0.327 0.000 0.871 189 N CB -0.727 37.653 38.487 -0.178 0.000 1.063 189 N HN 0.472 nan 8.380 nan 0.000 0.438 190 K N -0.702 119.532 120.400 -0.276 0.000 2.103 190 K HA -0.086 4.240 4.320 0.009 0.000 0.204 190 K C 1.124 177.422 176.600 -0.503 0.000 1.052 190 K CA 1.148 57.190 56.287 -0.407 0.000 0.945 190 K CB -0.032 32.166 32.500 -0.503 0.000 0.722 190 K HN 0.219 nan 8.250 nan 0.000 0.443 191 Y N -0.646 119.575 120.300 -0.133 0.000 2.483 191 Y HA 0.294 4.850 4.550 0.009 0.000 0.258 191 Y C 1.004 176.838 175.900 -0.111 0.000 1.083 191 Y CA 0.349 58.397 58.100 -0.087 0.000 1.283 191 Y CB 1.405 39.849 38.460 -0.025 0.000 1.178 191 Y HN 0.348 nan 8.280 nan 0.000 0.515 192 G N 0.728 109.471 108.800 -0.095 0.000 2.526 192 G HA2 -0.185 3.781 3.960 0.009 0.000 0.250 192 G HA3 -0.185 3.781 3.960 0.009 0.000 0.250 192 G C -0.793 174.174 174.900 0.111 0.000 1.289 192 G CA -1.014 43.996 45.100 -0.149 0.000 0.947 192 G HN 0.013 nan 8.290 nan 0.000 0.517 193 K N 0.225 120.766 120.400 0.234 0.000 2.295 193 K HA 0.485 4.811 4.320 0.009 0.000 0.270 193 K C 0.818 177.549 176.600 0.219 0.000 1.011 193 K CA 0.415 56.895 56.287 0.321 0.000 0.953 193 K CB 0.593 33.264 32.500 0.286 0.000 0.956 193 K HN 0.651 nan 8.250 nan 0.000 0.477 194 I N -1.833 118.877 120.570 0.233 0.000 2.750 194 I HA 0.290 4.466 4.170 0.009 0.000 0.308 194 I C 0.481 176.675 176.117 0.128 0.000 1.016 194 I CA -0.594 60.806 61.300 0.165 0.000 1.098 194 I CB 2.197 40.301 38.000 0.173 0.000 1.279 194 I HN 0.354 nan 8.210 nan 0.000 0.454 195 S N 2.618 118.367 115.700 0.083 0.000 2.441 195 S HA 0.353 4.829 4.470 0.009 0.000 0.224 195 S C 0.481 175.102 174.600 0.035 0.000 1.043 195 S CA 0.494 58.727 58.200 0.055 0.000 0.948 195 S CB -0.039 63.182 63.200 0.036 0.000 0.810 195 S HN 0.573 nan 8.310 nan 0.000 0.504 196 M N 1.336 120.953 119.600 0.029 0.000 2.464 196 M HA 0.538 5.024 4.480 0.009 0.000 0.308 196 M C -1.687 174.602 176.300 -0.019 0.000 1.127 196 M CA -0.545 54.753 55.300 -0.002 0.000 0.913 196 M CB 2.580 35.173 32.600 -0.012 0.000 1.689 196 M HN 0.054 nan 8.290 nan 0.000 0.445 197 L N 3.459 124.649 121.223 -0.054 0.000 2.410 197 L HA 0.815 5.160 4.340 0.009 0.000 0.270 197 L C -1.718 175.082 176.870 -0.117 0.000 0.983 197 L CA -0.569 54.205 54.840 -0.110 0.000 0.822 197 L CB 2.195 44.175 42.059 -0.132 0.000 1.285 197 L HN 0.515 nan 8.230 nan 0.000 0.409 198 V N 4.445 124.252 119.914 -0.178 0.000 2.531 198 V HA 0.396 4.521 4.120 0.009 0.000 0.301 198 V C -0.867 175.124 176.094 -0.171 0.000 1.034 198 V CA -0.617 61.591 62.300 -0.154 0.000 0.865 198 V CB 1.594 33.315 31.823 -0.170 0.000 0.995 198 V HN 0.778 nan 8.190 nan 0.000 0.424 199 H N 4.221 123.182 119.070 -0.181 0.000 2.623 199 H HA 0.407 4.969 4.556 0.009 0.000 0.299 199 H C -0.119 175.125 175.328 -0.140 0.000 1.052 199 H CA -0.044 55.907 56.048 -0.163 0.000 1.231 199 H CB 1.499 31.191 29.762 -0.116 0.000 1.389 199 H HN 0.652 nan 8.280 nan 0.000 0.469 200 S N 5.874 121.366 115.700 -0.346 0.000 2.422 200 S HA 0.267 4.743 4.470 0.009 0.000 0.226 200 S C -0.391 174.019 174.600 -0.316 0.000 1.242 200 S CA -0.823 57.236 58.200 -0.236 0.000 1.231 200 S CB -0.660 62.448 63.200 -0.154 0.000 1.067 200 S HN 0.469 nan 8.310 nan 0.000 0.462 201 L N -1.602 119.310 121.223 -0.520 0.000 2.370 201 L HA 1.110 5.456 4.340 0.009 0.000 0.266 201 L C -0.717 175.985 176.870 -0.279 0.000 1.002 201 L CA -0.990 53.603 54.840 -0.412 0.000 0.818 201 L CB 1.600 43.387 42.059 -0.454 0.000 1.325 201 L HN 0.297 nan 8.230 nan 0.000 0.418 202 A N 2.035 124.725 122.820 -0.217 0.000 2.594 202 A HA 0.822 5.148 4.320 0.009 0.000 0.296 202 A C -1.654 175.800 177.584 -0.216 0.000 1.056 202 A CA -0.473 51.474 52.037 -0.149 0.000 0.693 202 A CB 1.574 20.532 19.000 -0.069 0.000 1.278 202 A HN 0.826 nan 8.150 nan 0.000 0.408 203 N N -0.581 117.997 118.700 -0.204 0.000 2.815 203 N HA 0.672 5.418 4.740 0.009 0.000 0.253 203 N C -0.950 174.446 175.510 -0.190 0.000 1.202 203 N CA 0.542 53.450 53.050 -0.238 0.000 0.925 203 N CB 2.230 40.512 38.487 -0.342 0.000 1.622 203 N HN 1.670 nan 8.380 nan 0.000 0.497 204 G N 1.165 109.858 108.800 -0.177 0.000 2.728 204 G HA2 0.312 4.278 3.960 0.009 0.000 0.294 204 G HA3 0.312 4.278 3.960 0.009 0.000 0.294 204 G C 0.216 175.044 174.900 -0.120 0.000 1.398 204 G CA -0.475 44.535 45.100 -0.150 0.000 1.183 204 G HN 0.533 nan 8.290 nan 0.000 0.578 205 R N 0.811 121.261 120.500 -0.083 0.000 2.096 205 R HA -0.017 4.329 4.340 0.009 0.000 0.235 205 R C 1.102 177.368 176.300 -0.056 0.000 1.127 205 R CA 1.270 57.338 56.100 -0.053 0.000 0.968 205 R CB 0.273 30.557 30.300 -0.027 0.000 0.861 205 R HN 0.574 nan 8.270 nan 0.000 0.440 206 E N 0.580 120.743 120.200 -0.062 0.000 2.496 206 E HA 0.023 4.378 4.350 0.009 0.000 0.202 206 E C 0.808 177.357 176.600 -0.085 0.000 1.021 206 E CA -0.166 56.201 56.400 -0.056 0.000 1.015 206 E CB 0.902 30.586 29.700 -0.027 0.000 1.102 206 E HN 0.042 nan 8.360 nan 0.000 0.452 207 V N 0.668 120.506 119.914 -0.128 0.000 2.720 207 V HA -0.279 3.847 4.120 0.009 0.000 0.256 207 V C 1.993 177.988 176.094 -0.165 0.000 1.082 207 V CA 1.961 64.147 62.300 -0.190 0.000 1.101 207 V CB -0.044 31.621 31.823 -0.264 0.000 0.693 207 V HN 0.322 nan 8.190 nan 0.000 0.479 208 Q N -0.337 119.392 119.800 -0.119 0.000 2.472 208 Q HA 0.019 4.365 4.340 0.009 0.000 0.208 208 Q C 0.558 176.516 176.000 -0.070 0.000 0.958 208 Q CA 0.540 56.285 55.803 -0.096 0.000 0.932 208 Q CB 0.209 28.900 28.738 -0.078 0.000 1.007 208 Q HN 0.544 nan 8.270 nan 0.000 0.508 209 K N 0.621 120.983 120.400 -0.063 0.000 2.130 209 K HA 0.199 4.524 4.320 0.009 0.000 0.268 209 K C -0.193 176.389 176.600 -0.030 0.000 0.983 209 K CA -0.274 55.990 56.287 -0.039 0.000 0.893 209 K CB 1.596 34.079 32.500 -0.028 0.000 1.066 209 K HN 0.089 nan 8.250 nan 0.000 0.450 210 S N 1.923 117.615 115.700 -0.014 0.000 2.579 210 S HA -0.011 4.465 4.470 0.009 0.000 0.275 210 S C 1.290 175.896 174.600 0.010 0.000 1.345 210 S CA -0.567 57.634 58.200 0.001 0.000 1.031 210 S CB 0.586 63.790 63.200 0.006 0.000 0.892 210 S HN 0.623 nan 8.310 nan 0.000 0.529 211 L N 2.312 123.552 121.223 0.028 0.000 2.051 211 L HA -0.080 4.266 4.340 0.009 0.000 0.214 211 L C 2.217 179.094 176.870 0.012 0.000 1.076 211 L CA 1.769 56.637 54.840 0.047 0.000 0.758 211 L CB -0.981 41.120 42.059 0.070 0.000 0.890 211 L HN 0.862 nan 8.230 nan 0.000 0.433 212 L N -0.714 120.509 121.223 0.000 0.000 2.046 212 L HA -0.194 4.151 4.340 0.009 0.000 0.208 212 L C 1.597 178.454 176.870 -0.022 0.000 1.077 212 L CA 1.850 56.680 54.840 -0.017 0.000 0.747 212 L CB -0.793 41.260 42.059 -0.011 0.000 0.896 212 L HN 0.308 nan 8.230 nan 0.000 0.432 213 D N -1.014 119.378 120.400 -0.013 0.000 2.328 213 D HA 0.053 4.699 4.640 0.009 0.000 0.226 213 D C 0.152 176.444 176.300 -0.013 0.000 1.066 213 D CA 0.221 54.212 54.000 -0.015 0.000 0.861 213 D CB -0.011 40.782 40.800 -0.012 0.000 0.912 213 D HN 0.278 nan 8.370 nan 0.000 0.521 214 T N 0.521 115.070 114.554 -0.008 0.000 2.817 214 T HA 0.263 4.619 4.350 0.009 0.000 0.293 214 T C 0.673 175.370 174.700 -0.004 0.000 0.964 214 T CA -0.571 61.536 62.100 0.011 0.000 1.085 214 T CB 1.421 70.326 68.868 0.063 0.000 0.921 214 T HN 0.038 nan 8.240 nan 0.000 0.502 215 S N 3.085 118.790 115.700 0.009 0.000 2.614 215 S HA 0.242 4.717 4.470 0.009 0.000 0.265 215 S C 1.403 176.019 174.600 0.027 0.000 1.303 215 S CA -0.781 57.420 58.200 0.002 0.000 1.000 215 S CB 0.903 64.105 63.200 0.005 0.000 0.935 215 S HN 0.778 nan 8.310 nan 0.000 0.551 216 R N 0.398 120.901 120.500 0.005 0.000 2.092 216 R HA -0.135 4.211 4.340 0.009 0.000 0.231 216 R C 1.751 178.102 176.300 0.084 0.000 1.119 216 R CA 2.016 58.136 56.100 0.033 0.000 0.970 216 R CB -0.744 29.554 30.300 -0.003 0.000 0.864 216 R HN 0.930 nan 8.270 nan 0.000 0.440 217 D N -1.051 119.376 120.400 0.045 0.000 2.097 217 D HA -0.086 4.560 4.640 0.009 0.000 0.197 217 D C 1.801 178.123 176.300 0.036 0.000 0.984 217 D CA 1.662 55.681 54.000 0.032 0.000 0.826 217 D CB -0.306 40.502 40.800 0.014 0.000 0.973 217 D HN 0.343 nan 8.370 nan 0.000 0.460 218 G N -1.170 107.656 108.800 0.043 0.000 2.402 218 G HA2 -0.279 3.687 3.960 0.009 0.000 0.216 218 G HA3 -0.279 3.687 3.960 0.009 0.000 0.216 218 G C 1.513 176.440 174.900 0.045 0.000 1.162 218 G CA 0.862 45.978 45.100 0.027 0.000 0.777 218 G HN 0.408 nan 8.290 nan 0.000 0.539 219 Y N 1.055 121.330 120.300 -0.042 0.000 2.070 219 Y HA -0.071 4.484 4.550 0.009 0.000 0.280 219 Y C 2.622 178.500 175.900 -0.037 0.000 1.148 219 Y CA 1.571 59.647 58.100 -0.040 0.000 1.125 219 Y CB -0.267 38.175 38.460 -0.030 0.000 0.975 219 Y HN 0.068 nan 8.280 nan 0.000 0.492 220 L N 0.132 121.427 121.223 0.121 0.000 2.191 220 L HA -0.205 4.141 4.340 0.009 0.000 0.212 220 L C 1.977 178.808 176.870 -0.065 0.000 1.103 220 L CA 1.624 56.471 54.840 0.011 0.000 0.769 220 L CB -0.567 41.531 42.059 0.065 0.000 0.908 220 L HN 0.352 nan 8.230 nan 0.000 0.438 221 D N 0.006 120.373 120.400 -0.055 0.000 2.103 221 D HA -0.153 4.493 4.640 0.009 0.000 0.199 221 D C 2.232 178.467 176.300 -0.109 0.000 0.978 221 D CA 1.290 55.245 54.000 -0.074 0.000 0.829 221 D CB 0.135 40.901 40.800 -0.057 0.000 0.981 221 D HN 0.198 nan 8.370 nan 0.000 0.464 222 A N 0.217 122.954 122.820 -0.138 0.000 1.903 222 A HA -0.215 4.110 4.320 0.009 0.000 0.219 222 A C 2.386 179.869 177.584 -0.168 0.000 1.191 222 A CA 1.738 53.671 52.037 -0.174 0.000 0.638 222 A CB -0.981 17.885 19.000 -0.222 0.000 0.823 222 A HN 0.424 nan 8.150 nan 0.000 0.451 223 I N -1.310 119.134 120.570 -0.210 0.000 2.500 223 I HA -0.129 4.046 4.170 0.009 0.000 0.252 223 I C 2.755 178.842 176.117 -0.050 0.000 1.142 223 I CA 1.141 62.344 61.300 -0.162 0.000 1.451 223 I CB -0.096 37.758 38.000 -0.244 0.000 1.093 223 I HN 0.381 nan 8.210 nan 0.000 0.430 224 S N 0.695 116.367 115.700 -0.047 0.000 2.345 224 S HA -0.153 4.322 4.470 0.009 0.000 0.220 224 S C 2.148 176.776 174.600 0.048 0.000 1.031 224 S CA 1.327 59.533 58.200 0.011 0.000 0.996 224 S CB 0.010 63.181 63.200 -0.049 0.000 0.882 224 S HN 0.204 nan 8.310 nan 0.000 0.445 225 K N 1.139 121.524 120.400 -0.025 0.000 2.103 225 K HA 0.175 4.500 4.320 0.009 0.000 0.204 225 K C 2.285 178.884 176.600 -0.001 0.000 1.052 225 K CA 1.140 57.402 56.287 -0.040 0.000 0.945 225 K CB -0.874 31.554 32.500 -0.119 0.000 0.722 225 K HN 0.325 nan 8.250 nan 0.000 0.443 226 S N 0.420 116.113 115.700 -0.011 0.000 2.470 226 S HA 0.060 4.536 4.470 0.009 0.000 0.222 226 S C 1.776 176.412 174.600 0.059 0.000 1.024 226 S CA 0.602 58.817 58.200 0.026 0.000 0.931 226 S CB 0.309 63.492 63.200 -0.028 0.000 0.791 226 S HN 0.235 nan 8.310 nan 0.000 0.513 227 S N -0.152 115.563 115.700 0.026 0.000 2.979 227 S HA 0.188 4.664 4.470 0.009 0.000 0.243 227 S C 1.432 176.034 174.600 0.003 0.000 1.036 227 S CA -0.236 57.958 58.200 -0.011 0.000 0.846 227 S CB -0.743 62.453 63.200 -0.007 0.000 0.806 227 S HN 0.436 nan 8.310 nan 0.000 0.568 228 Y N 4.196 124.479 120.300 -0.029 0.000 2.193 228 Y HA -0.253 4.302 4.550 0.009 0.000 0.285 228 Y C 2.634 178.548 175.900 0.024 0.000 1.166 228 Y CA 1.537 59.632 58.100 -0.008 0.000 1.181 228 Y CB -0.775 37.682 38.460 -0.004 0.000 0.976 228 Y HN 0.398 nan 8.280 nan 0.000 0.520 229 S N 0.150 115.871 115.700 0.036 0.000 2.381 229 S HA -0.330 4.145 4.470 0.009 0.000 0.230 229 S C 1.995 176.575 174.600 -0.033 0.000 1.052 229 S CA 1.702 59.939 58.200 0.062 0.000 1.068 229 S CB -1.400 61.940 63.200 0.235 0.000 0.918 229 S HN 0.490 nan 8.310 nan 0.000 0.448 230 L N 1.561 122.659 121.223 -0.208 0.000 2.079 230 L HA 0.060 4.406 4.340 0.009 0.000 0.210 230 L C 2.216 178.953 176.870 -0.222 0.000 1.081 230 L CA 1.478 56.108 54.840 -0.350 0.000 0.752 230 L CB -0.621 41.126 42.059 -0.520 0.000 0.896 230 L HN 0.458 nan 8.230 nan 0.000 0.433 231 I N -1.733 118.647 120.570 -0.316 0.000 2.233 231 I HA -0.232 3.944 4.170 0.009 0.000 0.243 231 I C 2.613 178.528 176.117 -0.336 0.000 1.093 231 I CA 1.236 62.335 61.300 -0.335 0.000 1.380 231 I CB -0.595 37.149 38.000 -0.426 0.000 1.067 231 I HN 0.293 nan 8.210 nan 0.000 0.413 232 S N 1.320 116.716 115.700 -0.506 0.000 2.359 232 S HA -0.201 4.275 4.470 0.009 0.000 0.223 232 S C 2.134 176.834 174.600 0.166 0.000 1.039 232 S CA 1.566 59.681 58.200 -0.142 0.000 1.042 232 S CB -0.464 62.725 63.200 -0.017 0.000 0.915 232 S HN 0.278 nan 8.310 nan 0.000 0.439 233 L N 0.666 121.991 121.223 0.170 0.000 1.997 233 L HA -0.249 4.097 4.340 0.009 0.000 0.216 233 L C 2.844 179.880 176.870 0.277 0.000 1.074 233 L CA 1.815 56.847 54.840 0.320 0.000 0.763 233 L CB -0.832 41.361 42.059 0.223 0.000 0.890 233 L HN 0.471 nan 8.230 nan 0.000 0.434 234 C N -0.777 118.571 119.300 0.079 0.000 2.425 234 C HA -0.157 4.309 4.460 0.009 0.000 0.277 234 C C 2.861 177.824 174.990 -0.045 0.000 1.280 234 C CA 0.785 59.814 59.018 0.019 0.000 1.744 234 C CB -0.611 27.109 27.740 -0.033 0.000 1.989 234 C HN 0.401 nan 8.230 nan 0.000 0.491 235 K N 0.350 120.684 120.400 -0.110 0.000 2.097 235 K HA -0.100 4.225 4.320 0.009 0.000 0.206 235 K C 1.837 178.234 176.600 -0.340 0.000 1.049 235 K CA 1.660 57.796 56.287 -0.253 0.000 0.933 235 K CB -0.580 31.705 32.500 -0.358 0.000 0.717 235 K HN 0.607 nan 8.250 nan 0.000 0.442 236 H N -2.185 116.828 119.070 -0.096 0.000 2.562 236 H HA 0.126 4.687 4.556 0.009 0.000 0.267 236 H C 0.794 175.876 175.328 -0.409 0.000 0.959 236 H CA 0.697 56.608 56.048 -0.228 0.000 1.204 236 H CB 0.314 29.991 29.762 -0.142 0.000 1.430 236 H HN 0.137 nan 8.280 nan 0.000 0.545 237 F N 0.156 120.056 119.950 -0.084 0.000 2.720 237 F HA 0.005 4.538 4.527 0.009 0.000 0.301 237 F C 2.392 178.069 175.800 -0.205 0.000 1.103 237 F CA -0.054 57.913 58.000 -0.055 0.000 1.291 237 F CB 0.085 39.134 39.000 0.081 0.000 1.086 237 F HN 0.181 nan 8.300 nan 0.000 0.592 238 C N -0.422 118.740 119.300 -0.229 0.000 2.440 238 C HA -0.057 4.408 4.460 0.009 0.000 0.278 238 C C 2.321 176.903 174.990 -0.680 0.000 1.295 238 C CA 0.519 59.227 59.018 -0.516 0.000 1.738 238 C CB -1.173 26.082 27.740 -0.807 0.000 1.987 238 C HN 0.315 nan 8.230 nan 0.000 0.492 239 K N 0.041 120.067 120.400 -0.624 0.000 2.296 239 K HA 0.088 4.414 4.320 0.009 0.000 0.200 239 K C 0.735 177.206 176.600 -0.215 0.000 1.048 239 K CA 0.991 57.025 56.287 -0.422 0.000 0.966 239 K CB -0.135 32.092 32.500 -0.455 0.000 0.754 239 K HN 0.481 nan 8.250 nan 0.000 0.466 240 F N 0.557 120.386 119.950 -0.201 0.000 2.660 240 F HA 0.300 4.832 4.527 0.009 0.000 0.297 240 F C 0.347 176.178 175.800 0.051 0.000 1.132 240 F CA -0.032 57.879 58.000 -0.148 0.000 1.372 240 F CB -0.425 38.489 39.000 -0.143 0.000 1.003 240 F HN -0.139 nan 8.300 nan 0.000 0.524 241 M N -0.014 119.678 119.600 0.154 0.000 2.456 241 M HA 0.313 4.798 4.480 0.009 0.000 0.324 241 M C -0.149 176.215 176.300 0.108 0.000 1.124 241 M CA -0.769 54.613 55.300 0.137 0.000 0.959 241 M CB 1.543 34.185 32.600 0.071 0.000 1.692 241 M HN -0.184 nan 8.290 nan 0.000 0.444 242 N N 1.235 120.002 118.700 0.111 0.000 2.441 242 N HA 0.014 4.759 4.740 0.009 0.000 0.251 242 N C -0.309 175.249 175.510 0.080 0.000 1.242 242 N CA 0.147 53.254 53.050 0.095 0.000 0.898 242 N CB 0.811 39.347 38.487 0.081 0.000 1.100 242 N HN 0.569 nan 8.380 nan 0.000 0.443 243 S N 0.295 116.044 115.700 0.081 0.000 2.525 243 S HA 0.327 4.803 4.470 0.009 0.000 0.285 243 S C 1.203 175.834 174.600 0.053 0.000 1.283 243 S CA 0.542 58.788 58.200 0.077 0.000 1.072 243 S CB -0.430 62.812 63.200 0.069 0.000 0.867 243 S HN 0.782 nan 8.310 nan 0.000 0.492 244 G N 3.286 112.114 108.800 0.047 0.000 2.141 244 G HA2 -0.156 3.809 3.960 0.009 0.000 0.242 244 G HA3 -0.156 3.809 3.960 0.009 0.000 0.242 244 G C 0.505 175.414 174.900 0.015 0.000 0.982 244 G CA -0.043 45.071 45.100 0.024 0.000 0.662 244 G HN 1.243 nan 8.290 nan 0.000 0.527 245 G N -0.502 108.315 108.800 0.027 0.000 2.636 245 G HA2 0.571 4.536 3.960 0.009 0.000 0.246 245 G HA3 0.571 4.536 3.960 0.009 0.000 0.246 245 G C 0.189 175.088 174.900 -0.001 0.000 1.216 245 G CA 0.972 46.083 45.100 0.017 0.000 0.854 245 G HN 1.293 nan 8.290 nan 0.000 0.572 246 S N -1.619 114.072 115.700 -0.015 0.000 2.599 246 S HA 0.720 5.196 4.470 0.009 0.000 0.287 246 S C -0.968 173.612 174.600 -0.034 0.000 1.105 246 S CA -0.599 57.582 58.200 -0.033 0.000 0.899 246 S CB 1.894 65.058 63.200 -0.059 0.000 1.100 246 S HN 0.673 nan 8.310 nan 0.000 0.482 247 V N 2.694 122.585 119.914 -0.039 0.000 2.841 247 V HA 0.795 4.921 4.120 0.009 0.000 0.310 247 V C -0.630 175.435 176.094 -0.048 0.000 1.090 247 V CA -0.593 61.680 62.300 -0.045 0.000 0.930 247 V CB 1.666 33.466 31.823 -0.038 0.000 1.014 247 V HN 0.976 nan 8.190 nan 0.000 0.425 248 V N 1.769 121.652 119.914 -0.051 0.000 2.971 248 V HA 1.014 5.139 4.120 0.009 0.000 0.309 248 V C -0.406 175.668 176.094 -0.033 0.000 1.130 248 V CA -0.110 62.160 62.300 -0.049 0.000 0.964 248 V CB 2.214 34.006 31.823 -0.051 0.000 1.029 248 V HN 1.096 nan 8.190 nan 0.000 0.427 249 S N 4.970 120.649 115.700 -0.034 0.000 2.751 249 S HA 0.898 5.374 4.470 0.009 0.000 0.310 249 S C -1.163 173.432 174.600 -0.009 0.000 1.128 249 S CA -0.984 57.228 58.200 0.020 0.000 0.931 249 S CB 1.813 64.982 63.200 -0.053 0.000 1.177 249 S HN 0.890 nan 8.310 nan 0.000 0.530 250 L N 1.191 122.437 121.223 0.038 0.000 2.346 250 L HA 0.735 5.080 4.340 0.009 0.000 0.276 250 L C 0.481 177.361 176.870 0.016 0.000 1.006 250 L CA -0.084 54.745 54.840 -0.019 0.000 0.817 250 L CB 1.248 43.289 42.059 -0.030 0.000 1.272 250 L HN 1.060 nan 8.230 nan 0.000 0.421 251 T N 1.660 116.204 114.554 -0.018 0.000 2.724 251 T HA 0.704 5.060 4.350 0.009 0.000 0.274 251 T C -1.862 172.899 174.700 0.102 0.000 0.984 251 T CA -0.269 61.849 62.100 0.031 0.000 1.024 251 T CB 1.530 70.378 68.868 -0.033 0.000 1.320 251 T HN 0.398 nan 8.240 nan 0.000 0.555 252 Y N 0.264 120.519 120.300 -0.075 0.000 2.519 252 Y HA 0.380 4.936 4.550 0.011 0.000 0.336 252 Y C 0.642 176.472 175.900 -0.117 0.000 1.089 252 Y CA -0.808 57.229 58.100 -0.106 0.000 1.025 252 Y CB 1.834 40.199 38.460 -0.157 0.000 1.318 252 Y HN 0.713 nan 8.280 nan 0.000 0.452 253 Q N 3.401 122.766 119.800 -0.726 0.000 2.508 253 Q HA -0.021 4.325 4.340 0.009 0.000 0.214 253 Q C 1.515 177.217 176.000 -0.496 0.000 0.979 253 Q CA 1.018 56.560 55.803 -0.434 0.000 0.911 253 Q CB 0.132 28.736 28.738 -0.224 0.000 0.969 253 Q HN 0.820 nan 8.270 nan 0.000 0.504 254 A N 0.222 122.557 122.820 -0.808 0.000 2.186 254 A HA -0.171 4.155 4.320 0.009 0.000 0.219 254 A C 2.069 179.573 177.584 -0.133 0.000 1.159 254 A CA 1.496 53.279 52.037 -0.423 0.000 0.680 254 A CB -0.376 18.322 19.000 -0.504 0.000 0.787 254 A HN 0.521 nan 8.150 nan 0.000 0.467 255 S N -1.492 114.144 115.700 -0.107 0.000 2.436 255 S HA -0.069 4.406 4.470 0.009 0.000 0.228 255 S C 1.655 176.246 174.600 -0.015 0.000 1.014 255 S CA 0.968 59.163 58.200 -0.009 0.000 0.950 255 S CB -0.045 63.158 63.200 0.004 0.000 0.784 255 S HN 0.559 nan 8.310 nan 0.000 0.504 256 Q N 0.696 120.470 119.800 -0.044 0.000 2.391 256 Q HA 0.382 4.728 4.340 0.009 0.000 0.243 256 Q C -0.116 175.854 176.000 -0.050 0.000 0.874 256 Q CA 0.677 56.464 55.803 -0.027 0.000 0.950 256 Q CB 0.487 29.226 28.738 0.002 0.000 1.103 256 Q HN 0.571 nan 8.270 nan 0.000 0.544 257 K N 0.622 120.972 120.400 -0.083 0.000 2.422 257 K HA 0.453 4.779 4.320 0.009 0.000 0.251 257 K C -0.712 175.838 176.600 -0.082 0.000 0.933 257 K CA -0.729 55.505 56.287 -0.090 0.000 0.798 257 K CB 3.144 35.574 32.500 -0.117 0.000 1.238 257 K HN -0.239 nan 8.250 nan 0.000 0.428 258 V N 2.530 122.412 119.914 -0.053 0.000 2.493 258 V HA 0.011 4.137 4.120 0.009 0.000 0.292 258 V C -0.038 176.051 176.094 -0.008 0.000 1.016 258 V CA -0.110 62.179 62.300 -0.017 0.000 1.097 258 V CB 0.468 32.287 31.823 -0.008 0.000 0.947 258 V HN 0.428 nan 8.190 nan 0.000 0.479 259 V N 7.915 127.855 119.914 0.043 0.000 2.305 259 V HA 0.303 4.429 4.120 0.009 0.000 0.275 259 V C -2.232 173.980 176.094 0.196 0.000 1.020 259 V CA -1.677 60.693 62.300 0.117 0.000 0.811 259 V CB 1.386 33.298 31.823 0.149 0.000 1.031 259 V HN 0.767 nan 8.190 nan 0.000 0.439 260 P HA 0.361 nan 4.420 nan 0.000 0.268 260 P C 1.055 178.485 177.300 0.218 0.000 1.204 260 P CA 1.095 64.276 63.100 0.136 0.000 0.768 260 P CB 0.956 32.701 31.700 0.076 0.000 0.842 261 G N 1.997 110.878 108.800 0.136 0.000 2.259 261 G HA2 -0.295 3.671 3.960 0.009 0.000 0.217 261 G HA3 -0.295 3.671 3.960 0.009 0.000 0.217 261 G C 0.109 174.921 174.900 -0.147 0.000 1.001 261 G CA -0.431 44.708 45.100 0.065 0.000 0.627 261 G HN 0.515 nan 8.290 nan 0.000 0.501 262 Y N 3.445 123.649 120.300 -0.160 0.000 2.903 262 Y HA 0.529 5.084 4.550 0.008 0.000 0.387 262 Y C 1.371 177.223 175.900 -0.080 0.000 1.189 262 Y CA 0.101 58.093 58.100 -0.180 0.000 1.856 262 Y CB -0.387 38.090 38.460 0.028 0.000 1.917 262 Y HN 0.389 nan 8.280 nan 0.000 0.448 263 G N -0.130 108.579 108.800 -0.151 0.000 2.504 263 G HA2 0.404 4.370 3.960 0.009 0.000 0.257 263 G HA3 0.404 4.370 3.960 0.009 0.000 0.257 263 G C 0.933 175.737 174.900 -0.159 0.000 1.451 263 G CA -0.216 44.823 45.100 -0.101 0.000 1.059 263 G HN 0.857 nan 8.290 nan 0.000 0.550 264 G N -2.396 106.359 108.800 -0.075 0.000 2.184 264 G HA2 0.207 4.173 3.960 0.009 0.000 0.264 264 G HA3 0.207 4.173 3.960 0.009 0.000 0.264 264 G C 1.513 176.389 174.900 -0.039 0.000 0.975 264 G CA 1.246 46.307 45.100 -0.065 0.000 0.642 264 G HN 2.544 nan 8.290 nan 0.000 0.536 265 G N -1.440 107.351 108.800 -0.015 0.000 2.159 265 G HA2 -0.181 3.784 3.960 0.009 0.000 0.227 265 G HA3 -0.181 3.784 3.960 0.009 0.000 0.227 265 G C 1.197 175.994 174.900 -0.171 0.000 0.986 265 G CA 0.958 46.020 45.100 -0.063 0.000 0.651 265 G HN 0.631 nan 8.290 nan 0.000 0.523 266 M N 1.745 121.222 119.600 -0.203 0.000 2.108 266 M HA -0.087 4.399 4.480 0.009 0.000 0.261 266 M C 2.908 179.253 176.300 0.075 0.000 1.066 266 M CA 2.428 57.585 55.300 -0.239 0.000 1.107 266 M CB -1.517 30.624 32.600 -0.764 0.000 1.356 266 M HN 0.790 nan 8.290 nan 0.000 0.406 267 S N -0.053 115.773 115.700 0.211 0.000 2.370 267 S HA -0.123 4.353 4.470 0.009 0.000 0.226 267 S C 1.997 176.683 174.600 0.143 0.000 1.033 267 S CA 1.766 60.152 58.200 0.310 0.000 1.011 267 S CB -0.776 62.588 63.200 0.272 0.000 0.852 267 S HN 0.477 nan 8.310 nan 0.000 0.457 268 S N 2.875 118.622 115.700 0.077 0.000 2.368 268 S HA 0.151 4.626 4.470 0.009 0.000 0.224 268 S C 2.349 176.934 174.600 -0.025 0.000 1.029 268 S CA 0.865 59.084 58.200 0.033 0.000 0.988 268 S CB -0.950 62.260 63.200 0.016 0.000 0.838 268 S HN 0.791 nan 8.310 nan 0.000 0.462 269 A N 2.663 125.442 122.820 -0.069 0.000 1.883 269 A HA -0.157 4.169 4.320 0.009 0.000 0.217 269 A C 2.111 179.698 177.584 0.005 0.000 1.186 269 A CA 1.409 53.408 52.037 -0.062 0.000 0.624 269 A CB -0.417 18.536 19.000 -0.079 0.000 0.822 269 A HN 0.260 nan 8.150 nan 0.000 0.444 270 K N -0.013 120.427 120.400 0.067 0.000 2.097 270 K HA 0.006 4.332 4.320 0.009 0.000 0.205 270 K C 2.225 178.846 176.600 0.034 0.000 1.050 270 K CA 1.283 57.614 56.287 0.074 0.000 0.938 270 K CB -0.942 31.646 32.500 0.146 0.000 0.718 270 K HN 0.466 nan 8.250 nan 0.000 0.442 271 A N 1.683 124.526 122.820 0.038 0.000 1.877 271 A HA -0.094 4.231 4.320 0.009 0.000 0.216 271 A C 2.470 180.063 177.584 0.015 0.000 1.186 271 A CA 2.199 54.251 52.037 0.025 0.000 0.620 271 A CB -0.729 18.293 19.000 0.036 0.000 0.822 271 A HN 0.289 nan 8.150 nan 0.000 0.443 272 A N -0.422 122.405 122.820 0.012 0.000 1.883 272 A HA -0.108 4.217 4.320 0.009 0.000 0.217 272 A C 2.222 179.803 177.584 -0.006 0.000 1.186 272 A CA 1.675 53.716 52.037 0.008 0.000 0.624 272 A CB -0.746 18.257 19.000 0.004 0.000 0.822 272 A HN 0.682 nan 8.150 nan 0.000 0.444 273 L N -0.431 120.780 121.223 -0.019 0.000 2.043 273 L HA -0.245 4.101 4.340 0.009 0.000 0.212 273 L C 2.421 179.265 176.870 -0.043 0.000 1.075 273 L CA 2.405 57.216 54.840 -0.048 0.000 0.752 273 L CB -0.310 41.719 42.059 -0.051 0.000 0.891 273 L HN 0.525 nan 8.230 nan 0.000 0.432 274 E N -1.350 118.835 120.200 -0.026 0.000 2.072 274 E HA -0.204 4.152 4.350 0.009 0.000 0.190 274 E C 2.264 178.856 176.600 -0.013 0.000 0.982 274 E CA 1.178 57.563 56.400 -0.026 0.000 0.803 274 E CB -0.068 29.620 29.700 -0.020 0.000 0.755 274 E HN 0.485 nan 8.360 nan 0.000 0.453 275 S N 0.671 116.369 115.700 -0.003 0.000 2.368 275 S HA -0.176 4.300 4.470 0.009 0.000 0.224 275 S C 1.472 176.077 174.600 0.010 0.000 1.029 275 S CA 1.453 59.656 58.200 0.005 0.000 0.988 275 S CB -0.221 62.987 63.200 0.012 0.000 0.838 275 S HN 0.163 nan 8.310 nan 0.000 0.462 276 D N 0.880 121.283 120.400 0.005 0.000 2.123 276 D HA -0.070 4.576 4.640 0.009 0.000 0.196 276 D C 2.020 178.325 176.300 0.009 0.000 0.992 276 D CA 1.504 55.511 54.000 0.012 0.000 0.833 276 D CB -1.076 39.717 40.800 -0.012 0.000 0.954 276 D HN 0.389 nan 8.370 nan 0.000 0.455 277 T N 0.751 115.295 114.554 -0.016 0.000 2.760 277 T HA -0.181 4.174 4.350 0.009 0.000 0.269 277 T C 1.977 176.682 174.700 0.008 0.000 1.047 277 T CA 1.125 63.215 62.100 -0.017 0.000 1.139 277 T CB 0.034 68.882 68.868 -0.033 0.000 0.855 277 T HN 0.193 nan 8.240 nan 0.000 0.471 278 R N -0.083 120.425 120.500 0.013 0.000 2.055 278 R HA 0.044 4.389 4.340 0.009 0.000 0.226 278 R C 2.588 178.910 176.300 0.038 0.000 1.135 278 R CA 0.841 56.952 56.100 0.017 0.000 0.959 278 R CB -0.556 29.745 30.300 0.002 0.000 0.854 278 R HN 0.222 nan 8.270 nan 0.000 0.431 279 V N 1.916 121.861 119.914 0.052 0.000 2.287 279 V HA -0.252 3.873 4.120 0.009 0.000 0.248 279 V C 2.353 178.569 176.094 0.203 0.000 1.053 279 V CA 1.729 64.090 62.300 0.102 0.000 1.027 279 V CB -0.482 31.427 31.823 0.143 0.000 0.646 279 V HN 0.294 nan 8.190 nan 0.000 0.447 280 L N 0.163 121.493 121.223 0.178 0.000 2.127 280 L HA -0.189 4.157 4.340 0.009 0.000 0.211 280 L C 2.654 179.609 176.870 0.142 0.000 1.089 280 L CA 1.509 56.459 54.840 0.184 0.000 0.757 280 L CB -0.767 41.341 42.059 0.081 0.000 0.899 280 L HN 0.383 nan 8.230 nan 0.000 0.434 281 A N -0.923 121.951 122.820 0.091 0.000 2.015 281 A HA -0.253 4.073 4.320 0.009 0.000 0.219 281 A C 2.146 179.767 177.584 0.062 0.000 1.163 281 A CA 1.229 53.304 52.037 0.062 0.000 0.646 281 A CB -0.663 18.362 19.000 0.041 0.000 0.806 281 A HN 0.498 nan 8.150 nan 0.000 0.448 282 Y N -0.989 119.255 120.300 -0.093 0.000 2.184 282 Y HA -0.171 4.385 4.550 0.010 0.000 0.290 282 Y C 1.997 177.782 175.900 -0.193 0.000 1.129 282 Y CA 1.709 59.685 58.100 -0.206 0.000 1.144 282 Y CB -0.394 37.837 38.460 -0.382 0.000 0.995 282 Y HN 0.334 nan 8.280 nan 0.000 0.513 283 Y N -0.265 119.986 120.300 -0.083 0.000 2.243 283 Y HA -0.071 4.484 4.550 0.009 0.000 0.293 283 Y C 2.322 178.181 175.900 -0.069 0.000 1.124 283 Y CA 1.235 59.239 58.100 -0.160 0.000 1.159 283 Y CB -0.557 37.907 38.460 0.006 0.000 1.008 283 Y HN 0.074 nan 8.280 nan 0.000 0.527 284 L N -1.226 120.108 121.223 0.185 0.000 2.156 284 L HA -0.077 4.268 4.340 0.009 0.000 0.208 284 L C 2.492 179.438 176.870 0.126 0.000 1.095 284 L CA 1.210 56.185 54.840 0.226 0.000 0.770 284 L CB -0.880 41.266 42.059 0.145 0.000 0.914 284 L HN 0.303 nan 8.230 nan 0.000 0.439 285 G N -0.598 108.210 108.800 0.012 0.000 2.408 285 G HA2 -0.137 3.828 3.960 0.009 0.000 0.215 285 G HA3 -0.137 3.828 3.960 0.009 0.000 0.215 285 G C 1.783 176.630 174.900 -0.089 0.000 1.156 285 G CA 0.013 45.097 45.100 -0.028 0.000 0.793 285 G HN 0.107 nan 8.290 nan 0.000 0.535 286 R N 0.404 120.787 120.500 -0.196 0.000 2.080 286 R HA 0.156 4.502 4.340 0.009 0.000 0.222 286 R C 2.323 178.490 176.300 -0.220 0.000 1.107 286 R CA 0.812 56.771 56.100 -0.234 0.000 0.980 286 R CB -0.359 29.702 30.300 -0.398 0.000 0.879 286 R HN 0.281 nan 8.270 nan 0.000 0.439 287 K N -0.861 119.369 120.400 -0.282 0.000 2.262 287 K HA 0.015 4.340 4.320 0.009 0.000 0.200 287 K C 0.723 176.908 176.600 -0.692 0.000 1.049 287 K CA 0.917 56.887 56.287 -0.530 0.000 0.979 287 K CB 0.294 32.367 32.500 -0.713 0.000 0.773 287 K HN 0.144 nan 8.250 nan 0.000 0.474 288 Y N -0.922 119.356 120.300 -0.038 0.000 2.563 288 Y HA 0.194 4.750 4.550 0.009 0.000 0.250 288 Y C -0.047 175.843 175.900 -0.018 0.000 1.126 288 Y CA -0.920 57.167 58.100 -0.023 0.000 1.231 288 Y CB 0.238 38.688 38.460 -0.016 0.000 1.288 288 Y HN -0.011 nan 8.280 nan 0.000 0.537 289 N N 1.352 120.092 118.700 0.067 0.000 2.727 289 N HA -0.223 4.523 4.740 0.009 0.000 0.249 289 N C -1.054 174.496 175.510 0.067 0.000 1.048 289 N CA 0.435 53.511 53.050 0.043 0.000 0.714 289 N CB -1.198 37.306 38.487 0.029 0.000 0.959 289 N HN 0.431 nan 8.380 nan 0.000 0.544 290 I N 0.629 121.258 120.570 0.098 0.000 2.412 290 I HA 0.319 4.495 4.170 0.009 0.000 0.296 290 I C 0.748 176.889 176.117 0.039 0.000 0.987 290 I CA -0.769 60.574 61.300 0.072 0.000 1.180 290 I CB 1.431 39.481 38.000 0.084 0.000 1.340 290 I HN 0.040 nan 8.210 nan 0.000 0.455 291 R N 5.885 126.392 120.500 0.012 0.000 2.428 291 R HA 0.697 5.042 4.340 0.009 0.000 0.294 291 R C -0.850 175.445 176.300 -0.010 0.000 1.000 291 R CA -0.726 55.372 56.100 -0.005 0.000 0.960 291 R CB 2.137 32.420 30.300 -0.028 0.000 1.076 291 R HN 0.546 nan 8.270 nan 0.000 0.475 292 I N 1.889 122.454 120.570 -0.008 0.000 2.569 292 I HA 0.359 4.534 4.170 0.009 0.000 0.290 292 I C -1.421 174.683 176.117 -0.022 0.000 1.088 292 I CA -0.592 60.697 61.300 -0.018 0.000 1.047 292 I CB 1.699 39.693 38.000 -0.010 0.000 1.237 292 I HN 0.616 nan 8.210 nan 0.000 0.421 293 N N 3.644 122.324 118.700 -0.033 0.000 2.455 293 N HA 0.451 5.196 4.740 0.009 0.000 0.278 293 N C -1.414 174.068 175.510 -0.047 0.000 1.291 293 N CA -0.496 52.535 53.050 -0.032 0.000 0.780 293 N CB 2.448 40.920 38.487 -0.025 0.000 1.520 293 N HN 0.514 nan 8.380 nan 0.000 0.486 294 T N 0.076 114.597 114.554 -0.055 0.000 2.907 294 T HA 0.672 5.028 4.350 0.009 0.000 0.292 294 T C -0.881 173.758 174.700 -0.101 0.000 1.043 294 T CA -0.526 61.528 62.100 -0.076 0.000 1.003 294 T CB 0.763 69.581 68.868 -0.082 0.000 1.084 294 T HN 0.289 nan 8.240 nan 0.000 0.483 295 I N 2.911 123.409 120.570 -0.120 0.000 2.378 295 I HA 0.338 4.514 4.170 0.009 0.000 0.291 295 I C 0.202 176.188 176.117 -0.218 0.000 0.992 295 I CA -0.613 60.590 61.300 -0.162 0.000 1.154 295 I CB 1.937 39.846 38.000 -0.151 0.000 1.315 295 I HN 0.507 nan 8.210 nan 0.000 0.448 296 S N 5.963 121.451 115.700 -0.354 0.000 2.409 296 S HA 0.601 5.076 4.470 0.009 0.000 0.308 296 S C 0.000 174.482 174.600 -0.197 0.000 1.080 296 S CA -0.583 57.383 58.200 -0.390 0.000 1.081 296 S CB 0.093 62.719 63.200 -0.956 0.000 1.009 296 S HN 0.630 nan 8.310 nan 0.000 0.502 297 A N 4.052 126.827 122.820 -0.075 0.000 2.293 297 A HA 0.784 5.110 4.320 0.009 0.000 0.302 297 A C 0.847 178.537 177.584 0.176 0.000 1.119 297 A CA -0.313 51.704 52.037 -0.034 0.000 0.823 297 A CB 0.407 19.238 19.000 -0.282 0.000 1.097 297 A HN 0.857 nan 8.150 nan 0.000 0.491 298 G N 0.256 109.172 108.800 0.194 0.000 2.621 298 G HA2 0.523 4.488 3.960 0.009 0.000 0.271 298 G HA3 0.523 4.488 3.960 0.009 0.000 0.271 298 G C -2.637 172.403 174.900 0.234 0.000 1.236 298 G CA -1.177 44.070 45.100 0.245 0.000 0.958 298 G HN 0.573 nan 8.290 nan 0.000 0.512 299 P HA 0.344 nan 4.420 nan 0.000 0.271 299 P C -0.834 176.504 177.300 0.063 0.000 1.216 299 P CA -0.298 62.845 63.100 0.073 0.000 0.776 299 P CB 1.288 33.009 31.700 0.035 0.000 0.881 300 L N 2.181 123.396 121.223 -0.014 0.000 2.436 300 L HA 0.488 4.834 4.340 0.009 0.000 0.268 300 L C 0.070 176.865 176.870 -0.124 0.000 0.974 300 L CA -0.970 53.789 54.840 -0.135 0.000 0.826 300 L CB 2.104 43.871 42.059 -0.488 0.000 1.291 300 L HN 0.048 nan 8.230 nan 0.000 0.406 301 K N 2.822 123.167 120.400 -0.093 0.000 2.686 301 K HA 0.236 4.562 4.320 0.009 0.000 0.244 301 K C -0.044 176.504 176.600 -0.087 0.000 1.262 301 K CA 0.216 56.468 56.287 -0.059 0.000 1.199 301 K CB -0.649 31.831 32.500 -0.034 0.000 1.428 301 K HN 0.709 nan 8.250 nan 0.000 0.247 302 S N 0.270 115.901 115.700 -0.116 0.000 2.661 302 S HA 0.207 4.682 4.470 0.009 0.000 0.265 302 S C 1.280 175.843 174.600 -0.063 0.000 1.225 302 S CA -0.645 57.483 58.200 -0.121 0.000 0.986 302 S CB 1.320 64.422 63.200 -0.163 0.000 1.008 302 S HN 0.616 nan 8.310 nan 0.000 0.565 303 R N 0.047 120.514 120.500 -0.055 0.000 2.066 303 R HA -0.057 4.288 4.340 0.009 0.000 0.232 303 R C 2.474 178.764 176.300 -0.017 0.000 1.131 303 R CA 1.448 57.534 56.100 -0.022 0.000 0.955 303 R CB -1.167 29.127 30.300 -0.009 0.000 0.851 303 R HN 0.830 nan 8.270 nan 0.000 0.432 304 A N 0.791 123.590 122.820 -0.036 0.000 1.883 304 A HA -0.145 4.181 4.320 0.009 0.000 0.217 304 A C 2.314 179.884 177.584 -0.024 0.000 1.186 304 A CA 1.841 53.852 52.037 -0.043 0.000 0.624 304 A CB -0.848 18.110 19.000 -0.069 0.000 0.822 304 A HN 0.537 nan 8.150 nan 0.000 0.444 305 A N -1.385 121.429 122.820 -0.010 0.000 2.121 305 A HA 0.004 4.330 4.320 0.009 0.000 0.218 305 A C 2.124 179.751 177.584 0.071 0.000 1.154 305 A CA 1.959 54.021 52.037 0.041 0.000 0.679 305 A CB -0.938 18.087 19.000 0.041 0.000 0.795 305 A HN 0.437 nan 8.150 nan 0.000 0.458 306 T N -0.060 114.516 114.554 0.038 0.000 2.904 306 T HA 0.101 4.457 4.350 0.009 0.000 0.267 306 T C 2.234 176.967 174.700 0.054 0.000 1.059 306 T CA 1.038 63.168 62.100 0.050 0.000 1.137 306 T CB -0.285 68.601 68.868 0.030 0.000 0.879 306 T HN 0.590 nan 8.240 nan 0.000 0.467 307 A N 1.554 124.392 122.820 0.029 0.000 1.873 307 A HA -0.007 4.319 4.320 0.009 0.000 0.218 307 A C 1.168 178.763 177.584 0.019 0.000 1.193 307 A CA 1.181 53.226 52.037 0.014 0.000 0.629 307 A CB -0.770 18.221 19.000 -0.014 0.000 0.826 307 A HN 0.570 nan 8.150 nan 0.000 0.447 331 S N 0.585 116.438 115.700 0.256 0.000 3.578 331 S HA -0.271 4.204 4.470 0.009 0.000 0.449 331 S C 1.197 175.942 174.600 0.241 0.000 0.853 331 S CA 0.738 59.065 58.200 0.211 0.000 1.348 331 S CB -1.516 61.777 63.200 0.154 0.000 0.907 331 S HN 0.571 nan 8.310 nan 0.000 0.627 332 F N 3.023 123.045 119.950 0.119 0.000 2.154 332 F HA -0.133 4.398 4.527 0.007 0.000 0.301 332 F C 1.615 177.511 175.800 0.159 0.000 1.087 332 F CA 2.281 60.361 58.000 0.132 0.000 1.274 332 F CB -0.222 38.840 39.000 0.103 0.000 1.009 332 F HN 0.640 nan 8.300 nan 0.000 0.485 333 I N 0.619 121.312 120.570 0.206 0.000 2.406 333 I HA -0.185 3.990 4.170 0.009 0.000 0.249 333 I C 1.829 177.951 176.117 0.009 0.000 1.122 333 I CA 1.504 62.852 61.300 0.081 0.000 1.431 333 I CB -0.808 37.278 38.000 0.144 0.000 1.087 333 I HN 0.044 nan 8.210 nan 0.000 0.424 334 D N -0.396 120.037 120.400 0.055 0.000 2.097 334 D HA -0.261 4.385 4.640 0.009 0.000 0.195 334 D C 2.002 178.322 176.300 0.032 0.000 0.989 334 D CA 1.632 55.657 54.000 0.042 0.000 0.827 334 D CB -0.590 40.249 40.800 0.065 0.000 0.966 334 D HN 0.465 nan 8.370 nan 0.000 0.456 335 Y N 1.647 121.915 120.300 -0.053 0.000 2.128 335 Y HA -0.238 4.317 4.550 0.009 0.000 0.284 335 Y C 2.280 178.142 175.900 -0.064 0.000 1.154 335 Y CA 2.090 60.159 58.100 -0.053 0.000 1.149 335 Y CB -0.375 38.039 38.460 -0.077 0.000 0.976 335 Y HN -0.044 nan 8.280 nan 0.000 0.505 336 A N 0.100 122.827 122.820 -0.155 0.000 1.930 336 A HA -0.148 4.178 4.320 0.009 0.000 0.217 336 A C 2.310 179.844 177.584 -0.085 0.000 1.175 336 A CA 1.804 53.727 52.037 -0.190 0.000 0.627 336 A CB -1.090 17.724 19.000 -0.311 0.000 0.815 336 A HN 0.599 nan 8.150 nan 0.000 0.443 337 I N -0.218 120.309 120.570 -0.072 0.000 2.179 337 I HA -0.240 3.936 4.170 0.009 0.000 0.242 337 I C 2.011 178.093 176.117 -0.058 0.000 1.088 337 I CA 1.547 62.826 61.300 -0.035 0.000 1.357 337 I CB -0.285 37.700 38.000 -0.025 0.000 1.051 337 I HN 0.260 nan 8.210 nan 0.000 0.409 338 D N -0.103 120.236 120.400 -0.101 0.000 2.092 338 D HA -0.262 4.383 4.640 0.009 0.000 0.193 338 D C 1.929 178.127 176.300 -0.170 0.000 0.994 338 D CA 1.472 55.392 54.000 -0.134 0.000 0.828 338 D CB -0.535 40.181 40.800 -0.139 0.000 0.963 338 D HN 0.331 nan 8.370 nan 0.000 0.450 339 Y N 1.434 121.523 120.300 -0.352 0.000 2.069 339 Y HA -0.316 4.239 4.550 0.009 0.000 0.278 339 Y C 2.701 178.560 175.900 -0.069 0.000 1.175 339 Y CA 2.340 60.298 58.100 -0.235 0.000 1.134 339 Y CB -0.488 37.750 38.460 -0.369 0.000 0.965 339 Y HN -0.090 nan 8.280 nan 0.000 0.498 340 S N -0.386 115.370 115.700 0.093 0.000 2.356 340 S HA -0.244 4.231 4.470 0.009 0.000 0.223 340 S C 1.907 176.473 174.600 -0.056 0.000 1.032 340 S CA 1.773 60.012 58.200 0.065 0.000 1.005 340 S CB -0.451 62.812 63.200 0.106 0.000 0.867 340 S HN 0.672 nan 8.310 nan 0.000 0.449 341 E N 0.301 120.447 120.200 -0.090 0.000 2.204 341 E HA -0.145 4.210 4.350 0.009 0.000 0.195 341 E C 2.056 178.532 176.600 -0.207 0.000 0.990 341 E CA 1.063 57.394 56.400 -0.115 0.000 0.821 341 E CB -0.024 29.619 29.700 -0.095 0.000 0.750 341 E HN 0.537 nan 8.360 nan 0.000 0.477 342 K N -0.497 119.689 120.400 -0.356 0.000 2.098 342 K HA -0.091 4.234 4.320 0.009 0.000 0.203 342 K C 1.003 177.198 176.600 -0.676 0.000 1.051 342 K CA 1.067 56.985 56.287 -0.615 0.000 0.957 342 K CB 0.162 32.088 32.500 -0.957 0.000 0.738 342 K HN 0.087 nan 8.250 nan 0.000 0.447 343 Y N -0.013 120.107 120.300 -0.299 0.000 2.430 343 Y HA 0.430 4.988 4.550 0.013 0.000 0.248 343 Y C 0.529 176.333 175.900 -0.160 0.000 1.108 343 Y CA -0.423 57.507 58.100 -0.284 0.000 1.264 343 Y CB 0.101 38.252 38.460 -0.515 0.000 1.172 343 Y HN 0.010 nan 8.280 nan 0.000 0.520 344 A N 1.875 124.695 122.820 -0.000 0.000 2.555 344 A HA 0.076 4.402 4.320 0.009 0.000 0.233 344 A C -1.307 176.284 177.584 0.012 0.000 1.060 344 A CA -0.766 51.285 52.037 0.023 0.000 0.759 344 A CB -0.127 18.887 19.000 0.024 0.000 0.995 344 A HN 0.144 nan 8.150 nan 0.000 0.506 345 P HA -0.069 nan 4.420 nan 0.000 0.218 345 P C -0.169 177.131 177.300 0.000 0.000 1.148 345 P CA 1.143 64.249 63.100 0.010 0.000 0.822 345 P CB -0.035 31.671 31.700 0.009 0.000 0.784 346 L N -0.381 120.843 121.223 0.002 0.000 2.287 346 L HA 0.281 4.627 4.340 0.009 0.000 0.287 346 L C 1.333 178.195 176.870 -0.012 0.000 1.022 346 L CA -0.716 54.122 54.840 -0.004 0.000 0.814 346 L CB 1.379 43.441 42.059 0.004 0.000 1.217 346 L HN -0.328 nan 8.230 nan 0.000 0.420 347 K N 1.784 122.170 120.400 -0.024 0.000 2.525 347 K HA 0.043 4.369 4.320 0.009 0.000 0.192 347 K C 0.629 177.210 176.600 -0.032 0.000 1.029 347 K CA 0.296 56.558 56.287 -0.041 0.000 1.029 347 K CB 0.012 32.482 32.500 -0.050 0.000 0.814 347 K HN 0.475 nan 8.250 nan 0.000 0.503 348 K N 1.698 122.088 120.400 -0.016 0.000 2.187 348 K HA -0.009 4.317 4.320 0.009 0.000 0.247 348 K C 0.175 176.772 176.600 -0.004 0.000 1.019 348 K CA -0.025 56.257 56.287 -0.008 0.000 0.893 348 K CB 0.501 33.002 32.500 0.002 0.000 1.025 348 K HN -0.182 nan 8.250 nan 0.000 0.500 349 K N 2.270 122.670 120.400 -0.000 0.000 2.298 349 K HA 0.102 4.427 4.320 0.009 0.000 0.280 349 K C -0.751 175.865 176.600 0.026 0.000 1.032 349 K CA -0.418 55.873 56.287 0.007 0.000 0.958 349 K CB 0.564 33.065 32.500 0.003 0.000 0.978 349 K HN 0.354 nan 8.250 nan 0.000 0.472 350 L N 5.959 127.207 121.223 0.041 0.000 2.276 350 L HA 0.363 4.709 4.340 0.009 0.000 0.286 350 L C -1.352 175.567 176.870 0.082 0.000 1.061 350 L CA -0.094 54.790 54.840 0.073 0.000 0.807 350 L CB 0.674 42.794 42.059 0.101 0.000 1.177 350 L HN 0.571 nan 8.230 nan 0.000 0.429 351 L N 3.648 124.931 121.223 0.099 0.000 2.330 351 L HA 0.483 4.828 4.340 0.009 0.000 0.271 351 L C 1.413 178.390 176.870 0.178 0.000 1.013 351 L CA -0.327 54.571 54.840 0.097 0.000 0.816 351 L CB 1.893 43.997 42.059 0.076 0.000 1.287 351 L HN 0.779 nan 8.230 nan 0.000 0.435 352 S N -1.426 114.364 115.700 0.149 0.000 2.440 352 S HA -0.189 4.286 4.470 0.009 0.000 0.238 352 S C 1.508 176.273 174.600 0.274 0.000 1.010 352 S CA 1.575 59.936 58.200 0.269 0.000 0.972 352 S CB -0.753 62.513 63.200 0.111 0.000 0.774 352 S HN 0.895 nan 8.310 nan 0.000 0.501 353 T N -1.340 113.317 114.554 0.172 0.000 3.067 353 T HA 0.067 4.422 4.350 0.009 0.000 0.261 353 T C 1.227 175.985 174.700 0.095 0.000 1.110 353 T CA 0.655 62.829 62.100 0.123 0.000 1.113 353 T CB -0.318 68.609 68.868 0.099 0.000 0.917 353 T HN 0.234 nan 8.240 nan 0.000 0.499 354 D N 1.606 122.069 120.400 0.106 0.000 2.097 354 D HA -0.056 4.590 4.640 0.009 0.000 0.195 354 D C 2.263 178.589 176.300 0.043 0.000 0.989 354 D CA 0.885 54.928 54.000 0.072 0.000 0.827 354 D CB -0.345 40.504 40.800 0.082 0.000 0.966 354 D HN 0.278 nan 8.370 nan 0.000 0.456 355 V N 1.067 121.004 119.914 0.039 0.000 2.427 355 V HA -0.123 4.003 4.120 0.009 0.000 0.248 355 V C 2.542 178.616 176.094 -0.035 0.000 1.051 355 V CA 1.882 64.130 62.300 -0.087 0.000 1.048 355 V CB -0.880 30.697 31.823 -0.409 0.000 0.666 355 V HN 0.226 nan 8.190 nan 0.000 0.456 356 G N 0.473 109.295 108.800 0.037 0.000 2.476 356 G HA2 -0.320 3.645 3.960 0.009 0.000 0.218 356 G HA3 -0.320 3.645 3.960 0.009 0.000 0.218 356 G C 1.869 176.788 174.900 0.031 0.000 1.164 356 G CA 1.549 46.670 45.100 0.036 0.000 0.768 356 G HN 0.652 nan 8.290 nan 0.000 0.560 357 S N -0.013 115.711 115.700 0.041 0.000 2.406 357 S HA -0.018 4.457 4.470 0.009 0.000 0.228 357 S C 2.264 176.909 174.600 0.076 0.000 1.020 357 S CA 1.217 59.447 58.200 0.050 0.000 0.965 357 S CB -0.245 62.977 63.200 0.037 0.000 0.798 357 S HN 0.111 nan 8.310 nan 0.000 0.488 358 V N 2.528 122.475 119.914 0.054 0.000 2.358 358 V HA -0.082 4.043 4.120 0.009 0.000 0.246 358 V C 3.160 179.338 176.094 0.139 0.000 1.047 358 V CA 1.598 63.953 62.300 0.091 0.000 1.035 358 V CB -1.506 30.337 31.823 0.032 0.000 0.658 358 V HN 0.656 nan 8.190 nan 0.000 0.452 359 A N -0.291 122.560 122.820 0.052 0.000 1.865 359 A HA -0.269 4.056 4.320 0.009 0.000 0.217 359 A C 2.590 180.193 177.584 0.031 0.000 1.191 359 A CA 2.409 54.458 52.037 0.019 0.000 0.623 359 A CB -1.003 17.982 19.000 -0.025 0.000 0.826 359 A HN 0.509 nan 8.150 nan 0.000 0.444 360 S N -1.299 114.430 115.700 0.047 0.000 2.374 360 S HA -0.225 4.251 4.470 0.009 0.000 0.227 360 S C 1.824 176.467 174.600 0.072 0.000 1.037 360 S CA 1.928 60.155 58.200 0.045 0.000 1.024 360 S CB -0.596 62.635 63.200 0.051 0.000 0.861 360 S HN 0.678 nan 8.310 nan 0.000 0.456 361 F N 1.823 121.765 119.950 -0.013 0.000 2.134 361 F HA 0.077 4.609 4.527 0.009 0.000 0.299 361 F C 1.827 177.622 175.800 -0.009 0.000 1.097 361 F CA 1.432 59.428 58.000 -0.008 0.000 1.264 361 F CB -0.396 38.601 39.000 -0.006 0.000 1.001 361 F HN 0.199 nan 8.300 nan 0.000 0.479 362 L N 0.064 121.203 121.223 -0.141 0.000 2.201 362 L HA -0.173 4.173 4.340 0.009 0.000 0.212 362 L C 2.069 178.809 176.870 -0.216 0.000 1.105 362 L CA 0.880 55.571 54.840 -0.248 0.000 0.775 362 L CB -0.538 41.495 42.059 -0.044 0.000 0.913 362 L HN 0.263 nan 8.230 nan 0.000 0.440 363 L N -1.005 120.137 121.223 -0.136 0.000 2.591 363 L HA 0.043 4.388 4.340 0.009 0.000 0.228 363 L C 1.290 178.099 176.870 -0.102 0.000 1.133 363 L CA -0.201 54.581 54.840 -0.096 0.000 0.880 363 L CB -0.086 41.940 42.059 -0.055 0.000 1.033 363 L HN 0.257 nan 8.230 nan 0.000 0.450 364 S N -0.907 114.698 115.700 -0.158 0.000 2.739 364 S HA 0.259 4.734 4.470 0.009 0.000 0.306 364 S C 0.836 175.337 174.600 -0.165 0.000 1.115 364 S CA -0.831 57.294 58.200 -0.125 0.000 0.985 364 S CB 1.428 64.578 63.200 -0.082 0.000 1.133 364 S HN 0.251 nan 8.310 nan 0.000 0.541 365 K N -0.320 120.019 120.400 -0.100 0.000 2.487 365 K HA 0.171 4.497 4.320 0.009 0.000 0.192 365 K C 0.734 177.277 176.600 -0.095 0.000 1.027 365 K CA 0.567 56.803 56.287 -0.085 0.000 1.054 365 K CB -0.141 32.337 32.500 -0.037 0.000 0.824 365 K HN 0.482 nan 8.250 nan 0.000 0.510 366 E N 1.625 121.749 120.200 -0.126 0.000 2.204 366 E HA -0.080 4.276 4.350 0.009 0.000 0.194 366 E C 0.989 177.477 176.600 -0.186 0.000 0.989 366 E CA 1.294 57.652 56.400 -0.070 0.000 0.824 366 E CB 0.175 29.937 29.700 0.103 0.000 0.756 366 E HN 0.467 nan 8.360 nan 0.000 0.477 367 S N -0.456 114.946 115.700 -0.498 0.000 2.582 367 S HA 0.107 4.582 4.470 0.009 0.000 0.249 367 S C 1.381 175.864 174.600 -0.196 0.000 1.072 367 S CA 0.141 58.076 58.200 -0.442 0.000 1.115 367 S CB -0.031 62.687 63.200 -0.804 0.000 0.790 367 S HN 0.142 nan 8.310 nan 0.000 0.459 368 S N 1.633 117.261 115.700 -0.119 0.000 2.387 368 S HA -0.105 4.371 4.470 0.009 0.000 0.230 368 S C 1.519 176.095 174.600 -0.040 0.000 1.035 368 S CA 0.986 59.146 58.200 -0.066 0.000 1.014 368 S CB -0.603 62.575 63.200 -0.036 0.000 0.836 368 S HN 0.919 nan 8.310 nan 0.000 0.466 369 A N 0.676 123.482 122.820 -0.024 0.000 2.610 369 A HA 0.634 4.959 4.320 0.009 0.000 0.286 369 A C 0.018 177.603 177.584 0.001 0.000 1.306 369 A CA -0.485 51.549 52.037 -0.005 0.000 0.942 369 A CB 0.192 19.197 19.000 0.008 0.000 1.112 369 A HN 0.295 nan 8.150 nan 0.000 0.527 370 V N 0.163 120.068 119.914 -0.014 0.000 2.376 370 V HA 0.667 4.793 4.120 0.009 0.000 0.287 370 V C -0.150 175.936 176.094 -0.013 0.000 1.015 370 V CA -0.152 62.148 62.300 0.000 0.000 0.834 370 V CB 1.245 33.078 31.823 0.016 0.000 1.001 370 V HN 0.330 nan 8.190 nan 0.000 0.428 371 T N 2.655 117.210 114.554 0.001 0.000 2.942 371 T HA 0.604 4.959 4.350 0.009 0.000 0.327 371 T C 0.571 175.276 174.700 0.009 0.000 1.360 371 T CA 0.796 62.896 62.100 -0.001 0.000 1.055 371 T CB 1.541 70.409 68.868 -0.000 0.000 1.261 371 T HN 1.505 nan 8.240 nan 0.000 0.485 372 G N 2.322 111.126 108.800 0.007 0.000 2.176 372 G HA2 -0.173 3.792 3.960 0.009 0.000 0.253 372 G HA3 -0.173 3.792 3.960 0.009 0.000 0.253 372 G C -0.053 174.850 174.900 0.005 0.000 0.979 372 G CA 0.059 45.164 45.100 0.009 0.000 0.641 372 G HN 0.715 nan 8.290 nan 0.000 0.530 373 Q N 0.727 120.531 119.800 0.005 0.000 2.259 373 Q HA 0.564 4.909 4.340 0.009 0.000 0.246 373 Q C -0.063 175.933 176.000 -0.007 0.000 0.920 373 Q CA 0.108 55.918 55.803 0.012 0.000 0.895 373 Q CB 1.255 30.010 28.738 0.028 0.000 1.220 373 Q HN 0.197 nan 8.270 nan 0.000 0.439 374 T N 3.177 117.730 114.554 -0.003 0.000 2.753 374 T HA 0.439 4.795 4.350 0.009 0.000 0.297 374 T C 0.113 174.791 174.700 -0.037 0.000 0.981 374 T CA -0.435 61.630 62.100 -0.059 0.000 0.956 374 T CB 0.264 69.093 68.868 -0.065 0.000 0.936 374 T HN 0.236 nan 8.240 nan 0.000 0.463 375 I N 3.755 124.274 120.570 -0.085 0.000 2.377 375 I HA 0.316 4.491 4.170 0.009 0.000 0.293 375 I C -0.386 175.665 176.117 -0.109 0.000 0.987 375 I CA -1.068 60.226 61.300 -0.010 0.000 1.185 375 I CB 1.081 39.095 38.000 0.025 0.000 1.341 375 I HN 0.617 nan 8.210 nan 0.000 0.455 376 Y N 4.875 125.174 120.300 -0.002 0.000 2.350 376 Y HA 0.342 4.898 4.550 0.009 0.000 0.340 376 Y C 0.394 176.291 175.900 -0.004 0.000 1.006 376 Y CA -0.392 57.705 58.100 -0.004 0.000 1.166 376 Y CB 1.370 39.828 38.460 -0.002 0.000 1.168 376 Y HN 0.212 nan 8.280 nan 0.000 0.502 377 V N 4.113 124.070 119.914 0.073 0.000 2.315 377 V HA 0.216 4.342 4.120 0.009 0.000 0.265 377 V C -0.626 175.514 176.094 0.076 0.000 1.019 377 V CA -0.569 61.759 62.300 0.047 0.000 0.824 377 V CB 0.552 32.359 31.823 -0.026 0.000 1.072 377 V HN 0.901 nan 8.190 nan 0.000 0.448 378 D N 1.289 121.758 120.400 0.116 0.000 2.704 378 D HA 0.058 4.704 4.640 0.009 0.000 0.291 378 D C 0.455 176.819 176.300 0.106 0.000 1.610 378 D CA -0.450 53.632 54.000 0.137 0.000 0.807 378 D CB -0.319 40.602 40.800 0.202 0.000 1.233 378 D HN 0.225 nan 8.370 nan 0.000 0.445 379 N N 0.816 119.563 118.700 0.078 0.000 2.741 379 N HA -0.163 4.583 4.740 0.009 0.000 0.251 379 N C 1.241 176.778 175.510 0.045 0.000 1.112 379 N CA 1.698 54.779 53.050 0.052 0.000 0.750 379 N CB -1.452 37.062 38.487 0.045 0.000 1.119 379 N HN 0.823 nan 8.380 nan 0.000 0.561 380 G N -0.830 108.002 108.800 0.053 0.000 2.159 380 G HA2 -0.374 3.591 3.960 0.009 0.000 0.256 380 G HA3 -0.374 3.591 3.960 0.009 0.000 0.256 380 G C 0.921 175.836 174.900 0.024 0.000 0.977 380 G CA 0.648 45.765 45.100 0.028 0.000 0.652 380 G HN 0.473 nan 8.290 nan 0.000 0.531 381 L N 2.172 123.430 121.223 0.058 0.000 2.081 381 L HA -0.112 4.233 4.340 0.009 0.000 0.212 381 L C 2.716 179.607 176.870 0.034 0.000 1.080 381 L CA 2.946 57.831 54.840 0.074 0.000 0.754 381 L CB -0.505 41.633 42.059 0.131 0.000 0.893 381 L HN 0.652 nan 8.230 nan 0.000 0.433 382 N N 0.767 119.456 118.700 -0.018 0.000 2.258 382 N HA -0.268 4.478 4.740 0.009 0.000 0.187 382 N C 1.841 177.256 175.510 -0.158 0.000 1.012 382 N CA 2.175 55.137 53.050 -0.147 0.000 0.870 382 N CB -0.871 37.341 38.487 -0.458 0.000 0.977 382 N HN 0.762 nan 8.380 nan 0.000 0.434 383 I N -2.768 117.739 120.570 -0.105 0.000 2.876 383 I HA 0.092 4.267 4.170 0.009 0.000 0.264 383 I C 0.369 176.478 176.117 -0.014 0.000 1.204 383 I CA -0.037 61.218 61.300 -0.074 0.000 1.485 383 I CB -0.052 37.915 38.000 -0.055 0.000 1.103 383 I HN -0.158 nan 8.210 nan 0.000 0.446 384 M N 0.691 120.298 119.600 0.012 0.000 2.238 384 M HA 0.093 4.579 4.480 0.009 0.000 0.347 384 M C 0.739 177.086 176.300 0.079 0.000 1.173 384 M CA -0.101 55.234 55.300 0.059 0.000 1.147 384 M CB 0.293 32.931 32.600 0.063 0.000 1.547 384 M HN 0.193 nan 8.290 nan 0.000 0.455 385 F N 1.349 121.286 119.950 -0.021 0.000 2.186 385 F HA 0.129 4.656 4.527 -0.000 0.000 0.299 385 F C 1.119 176.912 175.800 -0.013 0.000 1.090 385 F CA 1.814 59.801 58.000 -0.020 0.000 1.307 385 F CB 0.371 39.356 39.000 -0.024 0.000 1.019 385 F HN 0.638 nan 8.300 nan 0.000 0.489 386 G N -1.432 107.483 108.800 0.192 0.000 2.348 386 G HA2 0.312 4.278 3.960 0.009 0.000 0.296 386 G HA3 0.312 4.278 3.960 0.009 0.000 0.296 386 G C -2.969 171.904 174.900 -0.045 0.000 1.258 386 G CA -0.886 44.276 45.100 0.103 0.000 0.868 386 G HN -0.203 nan 8.290 nan 0.000 0.488 387 P HA 0.207 nan 4.420 nan 0.000 0.271 387 P C -0.136 176.962 177.300 -0.336 0.000 1.233 387 P CA -0.049 62.574 63.100 -0.796 0.000 0.764 387 P CB 0.870 32.070 31.700 -0.834 0.000 0.825 388 D N 1.416 121.720 120.400 -0.161 0.000 2.349 388 D HA -0.068 4.577 4.640 0.009 0.000 0.224 388 D C 0.053 176.386 176.300 0.055 0.000 1.029 388 D CA 0.145 54.152 54.000 0.011 0.000 0.879 388 D CB -0.233 40.605 40.800 0.063 0.000 0.906 388 D HN 0.329 nan 8.370 nan 0.000 0.528 389 D N 0.000 120.464 120.400 0.107 0.000 6.856 389 D HA 0.000 4.646 4.640 0.009 0.000 0.175 389 D CA 0.000 54.062 54.000 0.103 0.000 0.868 389 D CB 0.000 40.908 40.800 0.180 0.000 0.688 389 D HN 0.000 nan 8.370 nan 0.000 0.683