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 3d0o_1_B DATA FIRST_RESID 4 DATA SEQUENCE FKGNKVVLIG NGAVGSSYAF SLVNQSIVDE LVIIDLDTEK VRGDVMDLKH DATA SEQUENCE ATPYSPTTVR VKAGEYSDCH DADLVVICAG AAQKPGETRL DLVSKNLKIF DATA SEQUENCE KSIVGEVMAS KFDGIFLVAT NPVDILAYAT WKFSGLPKER VIGSGTILDS DATA SEQUENCE ARFRLLLSEA FDVAPRSVDA QIIGEHGDTE LPVWSHANIA GQPLKTLLEQ DATA SEQUENCE RPEGKAQIEQ IFVQTRDAAY DIIQAKGATY YGVAMGLARI TEAIFRNEDA DATA SEQUENCE VLTVSALLEG EYEEEDVYIG VPAVINRNGI RNVVEIPLND EEQSKFAHSA DATA SEQUENCE KTLKDIMAEA 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 4 F HA 0.000 nan 4.527 nan 0.000 0.279 4 F C 0.000 175.810 175.800 0.016 0.000 0.967 4 F CA 0.000 58.009 58.000 0.015 0.000 1.383 4 F CB 0.000 39.008 39.000 0.013 0.000 1.145 5 K N 0.341 120.807 120.400 0.111 0.000 2.168 5 K HA 0.786 5.106 4.320 0.000 0.000 0.258 5 K C 0.693 177.334 176.600 0.069 0.000 1.010 5 K CA -0.292 56.044 56.287 0.082 0.000 0.929 5 K CB 1.197 33.726 32.500 0.048 0.000 0.998 5 K HN 0.233 nan 8.250 nan 0.000 0.479 6 G N 0.891 109.722 108.800 0.051 0.000 2.494 6 G HA2 0.119 4.079 3.960 0.000 0.000 0.270 6 G HA3 0.119 4.079 3.960 0.000 0.000 0.270 6 G C -0.926 173.991 174.900 0.028 0.000 1.423 6 G CA -1.105 44.016 45.100 0.034 0.000 1.055 6 G HN 0.769 nan 8.290 nan 0.000 0.536 7 N N -0.167 118.519 118.700 -0.024 0.000 2.424 7 N HA 0.406 5.146 4.740 0.000 0.000 0.271 7 N C -0.693 174.727 175.510 -0.150 0.000 0.985 7 N CA -0.338 52.667 53.050 -0.075 0.000 0.921 7 N CB 1.846 40.154 38.487 -0.299 0.000 1.149 7 N HN 0.341 nan 8.380 nan 0.000 0.492 8 K N 2.480 122.857 120.400 -0.038 0.000 2.413 8 K HA 0.451 4.771 4.320 0.000 0.000 0.257 8 K C -1.530 175.096 176.600 0.043 0.000 0.946 8 K CA -0.595 55.677 56.287 -0.025 0.000 0.823 8 K CB 1.181 33.685 32.500 0.006 0.000 1.109 8 K HN 0.184 nan 8.250 nan 0.000 0.427 9 V N 4.499 124.413 119.914 0.000 0.000 2.459 9 V HA 0.388 4.508 4.120 0.000 0.000 0.295 9 V C -0.602 175.526 176.094 0.057 0.000 1.029 9 V CA -0.873 61.478 62.300 0.084 0.000 0.874 9 V CB 1.762 33.638 31.823 0.088 0.000 0.985 9 V HN 0.529 nan 8.190 nan 0.000 0.438 10 V N 5.899 125.847 119.914 0.056 0.000 2.384 10 V HA 0.424 4.544 4.120 0.000 0.000 0.287 10 V C -0.376 175.748 176.094 0.049 0.000 1.020 10 V CA -0.609 61.702 62.300 0.018 0.000 0.850 10 V CB 1.638 33.436 31.823 -0.042 0.000 0.987 10 V HN 0.662 nan 8.190 nan 0.000 0.436 11 L N 7.321 128.585 121.223 0.068 0.000 2.264 11 L HA 0.596 4.936 4.340 0.000 0.000 0.289 11 L C -0.426 176.459 176.870 0.024 0.000 1.044 11 L CA 0.325 55.221 54.840 0.095 0.000 0.807 11 L CB 0.795 42.950 42.059 0.159 0.000 1.192 11 L HN 0.537 nan 8.230 nan 0.000 0.425 12 I N 5.913 126.491 120.570 0.013 0.000 2.330 12 I HA 0.631 4.802 4.170 0.000 0.000 0.286 12 I C 0.352 176.462 176.117 -0.012 0.000 1.025 12 I CA -0.500 60.785 61.300 -0.025 0.000 1.197 12 I CB 1.021 39.008 38.000 -0.020 0.000 1.358 12 I HN 0.830 nan 8.210 nan 0.000 0.467 13 G N 4.274 113.064 108.800 -0.016 0.000 3.353 13 G HA2 -0.195 3.765 3.960 0.000 0.000 0.682 13 G HA3 -0.195 3.765 3.960 0.000 0.000 0.682 13 G C -0.748 174.161 174.900 0.016 0.000 1.192 13 G CA -0.873 44.228 45.100 0.001 0.000 1.111 13 G HN 0.702 nan 8.290 nan 0.000 0.493 14 N N 1.033 119.733 118.700 -0.000 0.000 2.538 14 N HA 0.461 5.201 4.740 0.000 0.000 0.291 14 N C 1.291 176.791 175.510 -0.016 0.000 1.323 14 N CA 0.873 53.924 53.050 0.001 0.000 0.934 14 N CB 0.085 38.563 38.487 -0.016 0.000 1.255 14 N HN 0.887 nan 8.380 nan 0.000 0.509 15 G N -0.695 108.099 108.800 -0.011 0.000 2.504 15 G HA2 0.386 4.346 3.960 0.000 0.000 0.257 15 G HA3 0.386 4.346 3.960 0.000 0.000 0.257 15 G C 1.033 175.890 174.900 -0.072 0.000 1.451 15 G CA 0.132 45.210 45.100 -0.037 0.000 1.059 15 G HN 0.322 nan 8.290 nan 0.000 0.550 16 A N -1.548 121.195 122.820 -0.129 0.000 1.902 16 A HA 0.009 4.329 4.320 0.000 0.000 0.217 16 A C 2.548 180.057 177.584 -0.126 0.000 1.181 16 A CA 2.129 53.987 52.037 -0.297 0.000 0.623 16 A CB -0.768 17.920 19.000 -0.521 0.000 0.818 16 A HN 0.429 nan 8.150 nan 0.000 0.443 17 V N -0.282 119.648 119.914 0.026 0.000 2.307 17 V HA -0.143 3.977 4.120 0.000 0.000 0.245 17 V C 2.831 179.011 176.094 0.143 0.000 1.045 17 V CA 2.007 64.380 62.300 0.122 0.000 1.024 17 V CB -1.385 30.505 31.823 0.112 0.000 0.651 17 V HN 0.605 nan 8.190 nan 0.000 0.449 18 G N -1.284 107.580 108.800 0.106 0.000 2.418 18 G HA2 -0.289 3.671 3.960 0.000 0.000 0.217 18 G HA3 -0.289 3.671 3.960 0.000 0.000 0.217 18 G C 1.945 176.951 174.900 0.177 0.000 1.158 18 G CA 1.236 46.431 45.100 0.159 0.000 0.771 18 G HN 0.476 nan 8.290 nan 0.000 0.545 19 S N 0.251 116.000 115.700 0.083 0.000 2.382 19 S HA -0.094 4.376 4.470 0.000 0.000 0.228 19 S C 2.648 177.325 174.600 0.127 0.000 1.027 19 S CA 1.871 60.104 58.200 0.056 0.000 0.991 19 S CB -0.326 62.855 63.200 -0.032 0.000 0.823 19 S HN 0.298 nan 8.310 nan 0.000 0.469 20 S N -0.061 115.737 115.700 0.165 0.000 2.383 20 S HA -0.036 4.434 4.470 0.000 0.000 0.227 20 S C 1.513 176.317 174.600 0.339 0.000 1.026 20 S CA 1.107 59.487 58.200 0.300 0.000 0.981 20 S CB -0.545 62.868 63.200 0.355 0.000 0.818 20 S HN 0.759 nan 8.310 nan 0.000 0.472 21 Y N 2.662 123.063 120.300 0.169 0.000 2.200 21 Y HA -0.056 4.494 4.550 0.000 0.000 0.290 21 Y C 2.356 178.329 175.900 0.121 0.000 1.137 21 Y CA 0.771 58.953 58.100 0.136 0.000 1.163 21 Y CB -0.948 37.575 38.460 0.106 0.000 0.988 21 Y HN 0.190 nan 8.280 nan 0.000 0.518 22 A N 0.148 122.968 122.820 0.000 0.000 1.883 22 A HA -0.250 4.070 4.320 0.000 0.000 0.217 22 A C 2.193 179.785 177.584 0.013 0.000 1.186 22 A CA 1.845 53.829 52.037 -0.088 0.000 0.624 22 A CB -1.593 17.424 19.000 0.027 0.000 0.822 22 A HN 0.577 nan 8.150 nan 0.000 0.444 23 F N 0.738 120.661 119.950 -0.044 0.000 2.186 23 F HA -0.079 4.448 4.527 0.000 0.000 0.299 23 F C 2.715 178.497 175.800 -0.030 0.000 1.090 23 F CA 1.173 59.163 58.000 -0.016 0.000 1.307 23 F CB -0.721 38.306 39.000 0.045 0.000 1.019 23 F HN 0.239 nan 8.300 nan 0.000 0.489 24 S N 0.301 115.987 115.700 -0.023 0.000 2.359 24 S HA -0.188 4.282 4.470 0.000 0.000 0.224 24 S C 2.262 176.740 174.600 -0.202 0.000 1.035 24 S CA 1.596 59.717 58.200 -0.133 0.000 1.018 24 S CB -0.516 62.692 63.200 0.013 0.000 0.876 24 S HN 0.424 nan 8.310 nan 0.000 0.448 25 L N 0.898 121.961 121.223 -0.267 0.000 2.079 25 L HA -0.095 4.245 4.340 0.000 0.000 0.210 25 L C 2.395 179.157 176.870 -0.179 0.000 1.081 25 L CA 1.037 55.722 54.840 -0.258 0.000 0.752 25 L CB -0.648 41.193 42.059 -0.363 0.000 0.896 25 L HN 0.244 nan 8.230 nan 0.000 0.433 26 V N -0.154 119.668 119.914 -0.152 0.000 2.515 26 V HA -0.234 3.886 4.120 0.000 0.000 0.250 26 V C 2.170 178.167 176.094 -0.161 0.000 1.058 26 V CA 1.591 63.828 62.300 -0.105 0.000 1.064 26 V CB -0.610 31.218 31.823 0.009 0.000 0.675 26 V HN 0.504 nan 8.190 nan 0.000 0.461 27 N N -0.250 118.278 118.700 -0.288 0.000 2.216 27 N HA -0.131 4.609 4.740 0.000 0.000 0.183 27 N C 1.823 177.240 175.510 -0.155 0.000 1.017 27 N CA 1.155 54.041 53.050 -0.273 0.000 0.861 27 N CB 0.027 38.276 38.487 -0.397 0.000 0.986 27 N HN 0.595 nan 8.380 nan 0.000 0.428 28 Q N -0.108 119.609 119.800 -0.138 0.000 2.391 28 Q HA 0.171 4.511 4.340 0.000 0.000 0.211 28 Q C 0.081 176.039 176.000 -0.069 0.000 0.908 28 Q CA -0.022 55.729 55.803 -0.087 0.000 0.920 28 Q CB 0.610 29.307 28.738 -0.068 0.000 1.056 28 Q HN 0.039 nan 8.270 nan 0.000 0.523 29 S N 0.273 115.922 115.700 -0.085 0.000 3.641 29 S HA -0.180 4.291 4.470 0.000 0.000 0.346 29 S C 0.902 175.456 174.600 -0.077 0.000 1.074 29 S CA 0.207 58.361 58.200 -0.077 0.000 1.026 29 S CB -1.571 61.598 63.200 -0.052 0.000 0.908 29 S HN 0.393 nan 8.310 nan 0.000 0.479 30 I N -0.075 120.443 120.570 -0.087 0.000 2.226 30 I HA -0.134 4.036 4.170 0.000 0.000 0.245 30 I C 1.280 177.293 176.117 -0.173 0.000 1.100 30 I CA 1.575 62.828 61.300 -0.078 0.000 1.374 30 I CB -0.146 37.833 38.000 -0.034 0.000 1.057 30 I HN 0.483 nan 8.210 nan 0.000 0.413 31 V N -2.154 117.608 119.914 -0.253 0.000 3.074 31 V HA 0.335 4.455 4.120 0.000 0.000 0.314 31 V C 0.157 176.127 176.094 -0.207 0.000 1.117 31 V CA -0.676 61.416 62.300 -0.348 0.000 1.014 31 V CB 1.823 33.301 31.823 -0.574 0.000 1.057 31 V HN 0.284 nan 8.190 nan 0.000 0.438 32 D N -0.148 120.149 120.400 -0.171 0.000 2.350 32 D HA 0.095 4.735 4.640 0.000 0.000 0.213 32 D C 0.293 176.540 176.300 -0.089 0.000 1.031 32 D CA 0.269 54.207 54.000 -0.103 0.000 0.861 32 D CB 1.220 41.980 40.800 -0.067 0.000 0.926 32 D HN 0.796 nan 8.370 nan 0.000 0.520 33 E N 0.344 120.480 120.200 -0.108 0.000 2.263 33 E HA 0.409 4.759 4.350 0.000 0.000 0.268 33 E C -2.054 174.499 176.600 -0.079 0.000 0.884 33 E CA -0.874 55.482 56.400 -0.074 0.000 0.766 33 E CB 1.970 31.640 29.700 -0.051 0.000 1.196 33 E HN 0.028 nan 8.360 nan 0.000 0.416 34 L N 5.100 126.286 121.223 -0.062 0.000 2.381 34 L HA 0.568 4.909 4.340 0.000 0.000 0.274 34 L C -1.847 175.006 176.870 -0.030 0.000 0.988 34 L CA -0.680 54.130 54.840 -0.050 0.000 0.824 34 L CB 1.823 43.841 42.059 -0.069 0.000 1.263 34 L HN 0.384 nan 8.230 nan 0.000 0.410 35 V N 6.314 126.219 119.914 -0.016 0.000 2.495 35 V HA 0.539 4.659 4.120 0.000 0.000 0.298 35 V C -0.100 175.984 176.094 -0.016 0.000 1.031 35 V CA -0.435 61.854 62.300 -0.018 0.000 0.871 35 V CB 1.800 33.613 31.823 -0.016 0.000 0.988 35 V HN 0.627 nan 8.190 nan 0.000 0.432 36 I N 5.603 126.156 120.570 -0.028 0.000 2.406 36 I HA 0.518 4.688 4.170 0.000 0.000 0.290 36 I C -0.709 175.370 176.117 -0.063 0.000 0.999 36 I CA -0.355 60.928 61.300 -0.029 0.000 1.124 36 I CB 1.762 39.749 38.000 -0.022 0.000 1.289 36 I HN 0.402 nan 8.210 nan 0.000 0.441 37 I N 5.684 126.203 120.570 -0.085 0.000 2.406 37 I HA 0.463 4.633 4.170 0.000 0.000 0.290 37 I C -0.748 175.290 176.117 -0.131 0.000 0.999 37 I CA -0.294 60.913 61.300 -0.154 0.000 1.124 37 I CB 1.778 39.617 38.000 -0.268 0.000 1.289 37 I HN 0.581 nan 8.210 nan 0.000 0.441 38 D N 4.860 125.185 120.400 -0.124 0.000 2.663 38 D HA 0.235 4.875 4.640 0.000 0.000 0.233 38 D C 0.241 176.493 176.300 -0.080 0.000 1.240 38 D CA -0.516 53.432 54.000 -0.087 0.000 0.774 38 D CB 2.360 43.128 40.800 -0.054 0.000 1.443 38 D HN 0.367 nan 8.370 nan 0.000 0.441 39 L N 0.593 121.782 121.223 -0.056 0.000 2.201 39 L HA -0.053 4.287 4.340 0.000 0.000 0.212 39 L C 0.971 177.821 176.870 -0.033 0.000 1.105 39 L CA 0.829 55.645 54.840 -0.040 0.000 0.775 39 L CB -0.080 41.967 42.059 -0.019 0.000 0.913 39 L HN 0.311 nan 8.230 nan 0.000 0.440 40 D N 0.204 120.584 120.400 -0.033 0.000 2.470 40 D HA -0.006 4.634 4.640 0.000 0.000 0.226 40 D C 1.385 177.663 176.300 -0.036 0.000 1.196 40 D CA 0.086 54.068 54.000 -0.030 0.000 0.979 40 D CB 0.787 41.570 40.800 -0.028 0.000 1.059 40 D HN 0.148 nan 8.370 nan 0.000 0.515 41 T N -0.018 114.515 114.554 -0.035 0.000 3.023 41 T HA -0.061 4.289 4.350 0.000 0.000 0.266 41 T C 1.419 176.099 174.700 -0.034 0.000 1.093 41 T CA 0.413 62.490 62.100 -0.038 0.000 1.129 41 T CB 0.182 69.029 68.868 -0.036 0.000 0.899 41 T HN 0.154 nan 8.240 nan 0.000 0.491 42 E N 1.749 121.931 120.200 -0.030 0.000 2.047 42 E HA -0.063 4.287 4.350 0.000 0.000 0.191 42 E C 2.151 178.731 176.600 -0.034 0.000 0.987 42 E CA 0.991 57.373 56.400 -0.029 0.000 0.799 42 E CB -0.286 29.400 29.700 -0.024 0.000 0.752 42 E HN 0.608 nan 8.360 nan 0.000 0.449 43 K N 0.980 121.358 120.400 -0.036 0.000 2.063 43 K HA -0.133 4.187 4.320 0.000 0.000 0.208 43 K C 2.150 178.722 176.600 -0.047 0.000 1.048 43 K CA 1.252 57.513 56.287 -0.042 0.000 0.928 43 K CB 0.005 32.480 32.500 -0.043 0.000 0.713 43 K HN -0.084 nan 8.250 nan 0.000 0.442 44 V N 1.294 121.181 119.914 -0.045 0.000 2.287 44 V HA -0.274 3.846 4.120 0.000 0.000 0.248 44 V C 2.575 178.639 176.094 -0.050 0.000 1.053 44 V CA 2.234 64.506 62.300 -0.047 0.000 1.027 44 V CB -0.597 31.196 31.823 -0.049 0.000 0.646 44 V HN 0.424 nan 8.190 nan 0.000 0.447 45 R N 0.070 120.543 120.500 -0.046 0.000 2.081 45 R HA -0.130 4.210 4.340 0.000 0.000 0.235 45 R C 2.349 178.615 176.300 -0.056 0.000 1.131 45 R CA 1.763 57.836 56.100 -0.046 0.000 0.960 45 R CB -0.718 29.561 30.300 -0.035 0.000 0.856 45 R HN 0.549 nan 8.270 nan 0.000 0.436 46 G N 0.346 109.114 108.800 -0.054 0.000 2.404 46 G HA2 -0.241 3.719 3.960 0.000 0.000 0.215 46 G HA3 -0.241 3.719 3.960 0.000 0.000 0.215 46 G C 1.003 175.852 174.900 -0.085 0.000 1.174 46 G CA 0.852 45.915 45.100 -0.061 0.000 0.780 46 G HN 0.301 nan 8.290 nan 0.000 0.537 47 D N 0.172 120.524 120.400 -0.079 0.000 2.117 47 D HA -0.083 4.557 4.640 0.000 0.000 0.197 47 D C 2.795 179.035 176.300 -0.100 0.000 0.987 47 D CA 0.654 54.602 54.000 -0.088 0.000 0.829 47 D CB -0.215 40.545 40.800 -0.067 0.000 0.961 47 D HN 0.163 nan 8.370 nan 0.000 0.460 48 V N 1.031 120.891 119.914 -0.090 0.000 2.343 48 V HA -0.253 3.867 4.120 0.000 0.000 0.247 48 V C 2.566 178.563 176.094 -0.162 0.000 1.051 48 V CA 1.308 63.551 62.300 -0.096 0.000 1.036 48 V CB -0.358 31.422 31.823 -0.071 0.000 0.654 48 V HN 0.219 nan 8.190 nan 0.000 0.451 49 M N -0.412 119.071 119.600 -0.196 0.000 2.086 49 M HA -0.200 4.280 4.480 0.000 0.000 0.261 49 M C 2.136 178.028 176.300 -0.680 0.000 1.067 49 M CA 2.204 57.273 55.300 -0.385 0.000 1.116 49 M CB -0.629 31.825 32.600 -0.243 0.000 1.348 49 M HN 0.313 nan 8.290 nan 0.000 0.407 50 D N 0.538 120.716 120.400 -0.371 0.000 2.117 50 D HA -0.097 4.543 4.640 0.000 0.000 0.197 50 D C 1.942 178.128 176.300 -0.190 0.000 0.987 50 D CA 1.226 55.070 54.000 -0.260 0.000 0.829 50 D CB -0.022 40.689 40.800 -0.148 0.000 0.961 50 D HN 0.263 nan 8.370 nan 0.000 0.460 51 L N 0.070 121.205 121.223 -0.146 0.000 2.072 51 L HA -0.083 4.257 4.340 0.000 0.000 0.205 51 L C 2.546 179.399 176.870 -0.028 0.000 1.079 51 L CA 0.948 55.770 54.840 -0.029 0.000 0.752 51 L CB -0.232 41.822 42.059 -0.008 0.000 0.906 51 L HN -0.057 nan 8.230 nan 0.000 0.436 52 K N -0.575 119.757 120.400 -0.114 0.000 2.103 52 K HA -0.205 4.115 4.320 0.000 0.000 0.207 52 K C 1.912 178.543 176.600 0.051 0.000 1.048 52 K CA 1.598 57.854 56.287 -0.051 0.000 0.930 52 K CB -0.297 32.158 32.500 -0.075 0.000 0.716 52 K HN 0.525 nan 8.250 nan 0.000 0.444 53 H N -0.727 118.342 119.070 -0.002 0.000 2.491 53 H HA -0.009 4.547 4.556 0.000 0.000 0.290 53 H C 1.938 177.270 175.328 0.006 0.000 1.050 53 H CA 0.321 56.362 56.048 -0.010 0.000 1.309 53 H CB 0.149 29.911 29.762 0.001 0.000 1.392 53 H HN 0.255 nan 8.280 nan 0.000 0.554 54 A N 0.795 123.712 122.820 0.162 0.000 1.970 54 A HA -0.133 4.187 4.320 0.000 0.000 0.216 54 A C 2.497 180.137 177.584 0.094 0.000 1.170 54 A CA 1.326 53.477 52.037 0.191 0.000 0.645 54 A CB -0.753 18.433 19.000 0.309 0.000 0.816 54 A HN 0.518 nan 8.150 nan 0.000 0.447 55 T N -1.983 112.596 114.554 0.042 0.000 2.897 55 T HA -0.048 4.302 4.350 0.000 0.000 0.271 55 T C -0.483 174.178 174.700 -0.065 0.000 1.084 55 T CA 1.318 63.417 62.100 -0.001 0.000 1.123 55 T CB -1.333 67.529 68.868 -0.010 0.000 0.865 55 T HN 0.349 nan 8.240 nan 0.000 0.496 56 P HA 0.014 nan 4.420 nan 0.000 0.226 56 P C 0.215 177.340 177.300 -0.293 0.000 1.153 56 P CA 0.741 63.671 63.100 -0.285 0.000 0.777 56 P CB -0.220 31.201 31.700 -0.465 0.000 0.794 57 Y N -1.707 118.606 120.300 0.021 0.000 2.458 57 Y HA 0.239 4.789 4.550 0.000 0.000 0.256 57 Y C 1.063 176.959 175.900 -0.008 0.000 1.159 57 Y CA -0.560 57.546 58.100 0.009 0.000 1.261 57 Y CB -0.806 37.665 38.460 0.018 0.000 1.119 57 Y HN -0.230 nan 8.280 nan 0.000 0.524 58 S N 2.497 118.249 115.700 0.087 0.000 2.568 58 S HA -0.002 4.468 4.470 0.000 0.000 0.282 58 S C -1.253 173.361 174.600 0.024 0.000 1.338 58 S CA -0.778 57.441 58.200 0.030 0.000 1.045 58 S CB 0.764 63.960 63.200 -0.007 0.000 0.873 58 S HN 0.136 nan 8.310 nan 0.000 0.516 59 P HA -0.067 nan 4.420 nan 0.000 0.215 59 P C 0.689 177.989 177.300 0.000 0.000 1.157 59 P CA 1.324 64.426 63.100 0.004 0.000 0.874 59 P CB -0.072 31.622 31.700 -0.010 0.000 0.790 60 T N -6.220 108.327 114.554 -0.012 0.000 2.901 60 T HA 0.395 4.745 4.350 0.000 0.000 0.293 60 T C -0.390 174.295 174.700 -0.024 0.000 1.084 60 T CA -0.816 61.275 62.100 -0.014 0.000 1.008 60 T CB 0.672 69.531 68.868 -0.016 0.000 1.170 60 T HN -0.287 nan 8.240 nan 0.000 0.509 61 T N 1.916 116.456 114.554 -0.024 0.000 2.849 61 T HA 0.353 4.704 4.350 0.000 0.000 0.289 61 T C -0.078 174.597 174.700 -0.040 0.000 1.010 61 T CA -0.057 62.026 62.100 -0.029 0.000 1.161 61 T CB -0.262 68.591 68.868 -0.025 0.000 0.989 61 T HN 0.608 nan 8.240 nan 0.000 0.523 62 V N 5.707 125.596 119.914 -0.041 0.000 2.531 62 V HA 0.466 4.586 4.120 0.000 0.000 0.301 62 V C -0.013 176.056 176.094 -0.041 0.000 1.034 62 V CA -1.066 61.203 62.300 -0.052 0.000 0.865 62 V CB 1.791 33.578 31.823 -0.060 0.000 0.995 62 V HN 0.661 nan 8.190 nan 0.000 0.424 63 R N 3.178 123.653 120.500 -0.043 0.000 2.346 63 R HA 0.735 5.075 4.340 0.000 0.000 0.311 63 R C -1.005 175.273 176.300 -0.037 0.000 0.983 63 R CA -0.571 55.509 56.100 -0.033 0.000 0.880 63 R CB 1.927 32.211 30.300 -0.026 0.000 1.100 63 R HN 0.487 nan 8.270 nan 0.000 0.453 64 V N 3.779 123.673 119.914 -0.032 0.000 2.540 64 V HA 0.529 4.649 4.120 0.000 0.000 0.302 64 V C -0.146 175.929 176.094 -0.032 0.000 1.035 64 V CA -0.824 61.455 62.300 -0.035 0.000 0.873 64 V CB 2.043 33.843 31.823 -0.037 0.000 0.992 64 V HN 0.743 nan 8.190 nan 0.000 0.428 65 K N 2.899 123.281 120.400 -0.030 0.000 2.536 65 K HA 0.918 5.238 4.320 0.000 0.000 0.269 65 K C -0.782 175.799 176.600 -0.031 0.000 0.965 65 K CA -0.811 55.459 56.287 -0.028 0.000 0.860 65 K CB 2.450 34.939 32.500 -0.018 0.000 1.423 65 K HN 0.702 nan 8.250 nan 0.000 0.438 66 A N 0.724 123.524 122.820 -0.034 0.000 2.371 66 A HA 0.697 5.017 4.320 0.000 0.000 0.257 66 A C 0.154 177.715 177.584 -0.039 0.000 1.089 66 A CA 0.378 52.391 52.037 -0.040 0.000 0.794 66 A CB 0.474 19.449 19.000 -0.041 0.000 1.029 66 A HN 0.892 nan 8.150 nan 0.000 0.488 67 G N 0.047 108.814 108.800 -0.055 0.000 2.827 67 G HA2 0.671 4.631 3.960 0.000 0.000 0.296 67 G HA3 0.671 4.631 3.960 0.000 0.000 0.296 67 G C -1.000 173.845 174.900 -0.091 0.000 1.362 67 G CA -0.214 44.854 45.100 -0.053 0.000 0.809 67 G HN 0.969 nan 8.290 nan 0.000 0.522 68 E N -1.727 118.424 120.200 -0.081 0.000 2.445 68 E HA 0.384 4.734 4.350 0.000 0.000 0.273 68 E C -0.214 176.335 176.600 -0.086 0.000 0.961 68 E CA -0.990 55.330 56.400 -0.133 0.000 0.807 68 E CB 1.127 30.797 29.700 -0.049 0.000 1.362 68 E HN 0.299 nan 8.360 nan 0.000 0.453 69 Y N 0.997 121.297 120.300 0.000 0.000 2.193 69 Y HA -0.263 4.287 4.550 0.000 0.000 0.285 69 Y C 2.848 178.766 175.900 0.030 0.000 1.166 69 Y CA 2.228 60.328 58.100 0.001 0.000 1.181 69 Y CB -0.528 37.930 38.460 -0.002 0.000 0.976 69 Y HN 0.647 nan 8.280 nan 0.000 0.520 70 S N -0.683 115.132 115.700 0.192 0.000 2.419 70 S HA -0.198 4.272 4.470 0.000 0.000 0.235 70 S C 1.463 176.195 174.600 0.220 0.000 1.019 70 S CA 1.498 59.794 58.200 0.160 0.000 0.982 70 S CB -0.404 62.853 63.200 0.094 0.000 0.789 70 S HN 0.435 nan 8.310 nan 0.000 0.490 71 D N 0.785 121.287 120.400 0.170 0.000 2.371 71 D HA 0.048 4.688 4.640 0.000 0.000 0.221 71 D C 1.226 177.599 176.300 0.121 0.000 0.986 71 D CA 0.526 54.631 54.000 0.175 0.000 0.899 71 D CB -0.398 40.446 40.800 0.073 0.000 0.902 71 D HN 0.500 nan 8.370 nan 0.000 0.530 72 C N 1.461 120.834 119.300 0.122 0.000 2.522 72 C HA -0.042 4.418 4.460 0.000 0.000 0.271 72 C C 2.499 177.591 174.990 0.169 0.000 1.425 72 C CA -0.369 58.689 59.018 0.067 0.000 1.751 72 C CB -1.491 26.227 27.740 -0.037 0.000 1.775 72 C HN 0.502 nan 8.230 nan 0.000 0.557 73 H N 2.483 121.638 119.070 0.141 0.000 2.321 73 H HA -0.169 4.387 4.556 0.000 0.000 0.295 73 H C 0.850 176.264 175.328 0.143 0.000 1.102 73 H CA 2.264 58.396 56.048 0.140 0.000 1.266 73 H CB -0.595 29.221 29.762 0.089 0.000 1.363 73 H HN 0.528 nan 8.280 nan 0.000 0.492 74 D N 0.579 120.627 120.400 -0.586 0.000 2.593 74 D HA 0.389 5.029 4.640 0.000 0.000 0.241 74 D C 0.291 176.530 176.300 -0.102 0.000 1.257 74 D CA -0.118 53.697 54.000 -0.309 0.000 0.828 74 D CB -0.243 40.313 40.800 -0.407 0.000 1.049 74 D HN 0.557 nan 8.370 nan 0.000 0.490 75 A N 0.310 123.158 122.820 0.046 0.000 2.407 75 A HA 0.253 4.574 4.320 0.000 0.000 0.248 75 A C 0.804 178.540 177.584 0.253 0.000 1.082 75 A CA -0.281 51.846 52.037 0.150 0.000 0.785 75 A CB 0.624 19.709 19.000 0.142 0.000 1.020 75 A HN 0.075 nan 8.150 nan 0.000 0.489 76 D N -0.222 120.324 120.400 0.242 0.000 2.277 76 D HA 0.117 4.757 4.640 0.000 0.000 0.209 76 D C -0.241 176.232 176.300 0.289 0.000 0.970 76 D CA 0.903 55.047 54.000 0.241 0.000 0.874 76 D CB 0.279 41.301 40.800 0.370 0.000 0.982 76 D HN 0.309 nan 8.370 nan 0.000 0.504 77 L N 0.942 122.384 121.223 0.364 0.000 2.436 77 L HA 0.349 4.689 4.340 0.000 0.000 0.268 77 L C -1.449 175.516 176.870 0.159 0.000 0.974 77 L CA -0.731 54.285 54.840 0.293 0.000 0.826 77 L CB 2.426 44.722 42.059 0.395 0.000 1.291 77 L HN -0.358 nan 8.230 nan 0.000 0.406 78 V N 5.757 125.666 119.914 -0.008 0.000 2.357 78 V HA 0.501 4.621 4.120 0.000 0.000 0.284 78 V C -0.480 175.656 176.094 0.070 0.000 1.018 78 V CA -0.619 61.597 62.300 -0.138 0.000 0.841 78 V CB 1.765 33.219 31.823 -0.615 0.000 0.991 78 V HN 0.512 nan 8.190 nan 0.000 0.437 79 V N 7.043 127.008 119.914 0.085 0.000 2.347 79 V HA 0.475 4.595 4.120 0.000 0.000 0.280 79 V C -0.051 176.077 176.094 0.056 0.000 1.021 79 V CA -0.326 62.014 62.300 0.067 0.000 0.847 79 V CB 1.514 33.328 31.823 -0.016 0.000 0.990 79 V HN 0.667 nan 8.190 nan 0.000 0.444 80 I N 4.542 125.162 120.570 0.082 0.000 2.328 80 I HA 0.289 4.459 4.170 0.000 0.000 0.287 80 I C 0.395 176.567 176.117 0.092 0.000 1.012 80 I CA -0.164 61.167 61.300 0.052 0.000 1.195 80 I CB 1.238 39.216 38.000 -0.036 0.000 1.350 80 I HN 0.610 nan 8.210 nan 0.000 0.464 81 C N 4.370 123.706 119.300 0.059 0.000 3.183 81 C HA 0.404 4.864 4.460 0.000 0.000 0.285 81 C C 1.481 176.526 174.990 0.092 0.000 1.313 81 C CA -0.317 58.749 59.018 0.079 0.000 1.711 81 C CB -0.660 27.110 27.740 0.050 0.000 2.135 81 C HN 0.810 nan 8.230 nan 0.000 0.651 82 A N 0.739 123.597 122.820 0.063 0.000 2.332 82 A HA 0.705 5.025 4.320 0.000 0.000 0.258 82 A C 0.547 178.219 177.584 0.148 0.000 1.087 82 A CA 0.847 52.919 52.037 0.058 0.000 0.802 82 A CB -0.053 18.945 19.000 -0.004 0.000 1.042 82 A HN 0.811 nan 8.150 nan 0.000 0.489 83 G N -1.522 107.356 108.800 0.129 0.000 2.333 83 G HA2 0.639 4.599 3.960 0.000 0.000 0.288 83 G HA3 0.639 4.599 3.960 0.000 0.000 0.288 83 G C -0.984 173.979 174.900 0.106 0.000 1.286 83 G CA 0.144 45.349 45.100 0.175 0.000 0.865 83 G HN 1.998 nan 8.290 nan 0.000 0.506 84 A N -0.983 121.893 122.820 0.094 0.000 2.393 84 A HA 1.001 5.321 4.320 0.000 0.000 0.306 84 A C 0.305 177.918 177.584 0.047 0.000 1.050 84 A CA 0.520 52.594 52.037 0.061 0.000 0.724 84 A CB 1.254 20.288 19.000 0.056 0.000 1.248 84 A HN 2.421 nan 8.150 nan 0.000 0.424 85 A N 1.251 124.093 122.820 0.036 0.000 2.332 85 A HA 0.549 4.869 4.320 0.000 0.000 0.258 85 A C 0.444 178.041 177.584 0.021 0.000 1.087 85 A CA -0.268 51.786 52.037 0.028 0.000 0.802 85 A CB 0.170 19.184 19.000 0.025 0.000 1.042 85 A HN 0.930 nan 8.150 nan 0.000 0.489 86 Q N 0.140 119.950 119.800 0.016 0.000 2.337 86 Q HA 0.249 4.589 4.340 0.000 0.000 0.270 86 Q C -0.773 175.234 176.000 0.012 0.000 1.002 86 Q CA 0.007 55.817 55.803 0.012 0.000 0.888 86 Q CB 0.433 29.175 28.738 0.007 0.000 1.222 86 Q HN 0.475 nan 8.270 nan 0.000 0.400 87 K N 3.785 124.191 120.400 0.011 0.000 2.166 87 K HA 0.519 4.839 4.320 0.000 0.000 0.245 87 K C -2.514 174.091 176.600 0.008 0.000 0.967 87 K CA -2.371 53.922 56.287 0.010 0.000 0.863 87 K CB 0.972 33.478 32.500 0.010 0.000 1.107 87 K HN 0.447 nan 8.250 nan 0.000 0.436 88 P HA 0.057 nan 4.420 nan 0.000 0.264 88 P C 0.447 177.750 177.300 0.005 0.000 1.183 88 P CA 0.824 63.929 63.100 0.007 0.000 0.763 88 P CB 0.455 32.159 31.700 0.007 0.000 0.807 89 G N 1.453 110.256 108.800 0.004 0.000 2.212 89 G HA2 -0.283 3.677 3.960 0.000 0.000 0.266 89 G HA3 -0.283 3.677 3.960 0.000 0.000 0.266 89 G C 0.142 175.043 174.900 0.002 0.000 0.978 89 G CA -0.140 44.961 45.100 0.003 0.000 0.632 89 G HN 0.577 nan 8.290 nan 0.000 0.537 90 E N 1.952 122.154 120.200 0.003 0.000 2.289 90 E HA 0.448 4.798 4.350 0.000 0.000 0.278 90 E C 1.158 177.757 176.600 -0.001 0.000 1.032 90 E CA 0.335 56.736 56.400 0.002 0.000 0.854 90 E CB 0.638 30.341 29.700 0.004 0.000 1.046 90 E HN 0.447 nan 8.360 nan 0.000 0.409 91 T N 0.842 115.393 114.554 -0.004 0.000 2.788 91 T HA 0.181 4.531 4.350 0.000 0.000 0.287 91 T C 1.074 175.767 174.700 -0.011 0.000 1.007 91 T CA -0.526 61.570 62.100 -0.008 0.000 1.005 91 T CB 1.096 69.958 68.868 -0.009 0.000 1.012 91 T HN 0.445 nan 8.240 nan 0.000 0.530 92 R N -0.402 120.088 120.500 -0.017 0.000 2.120 92 R HA 0.002 4.342 4.340 0.000 0.000 0.234 92 R C 2.166 178.451 176.300 -0.025 0.000 1.123 92 R CA 0.855 56.941 56.100 -0.023 0.000 0.975 92 R CB -0.665 29.616 30.300 -0.031 0.000 0.866 92 R HN 0.522 nan 8.270 nan 0.000 0.446 93 L N 1.112 122.322 121.223 -0.023 0.000 2.046 93 L HA -0.179 4.161 4.340 0.000 0.000 0.208 93 L C 1.172 178.035 176.870 -0.012 0.000 1.077 93 L CA 1.923 56.750 54.840 -0.021 0.000 0.747 93 L CB -0.491 41.557 42.059 -0.019 0.000 0.896 93 L HN 0.112 nan 8.230 nan 0.000 0.432 94 D N -0.702 119.694 120.400 -0.008 0.000 2.123 94 D HA -0.210 4.430 4.640 0.000 0.000 0.196 94 D C 2.181 178.481 176.300 0.001 0.000 0.992 94 D CA 1.593 55.593 54.000 -0.001 0.000 0.833 94 D CB -0.220 40.581 40.800 0.001 0.000 0.954 94 D HN 0.355 nan 8.370 nan 0.000 0.455 95 L N 0.517 121.738 121.223 -0.004 0.000 2.093 95 L HA -0.123 4.217 4.340 0.000 0.000 0.208 95 L C 2.169 179.034 176.870 -0.008 0.000 1.085 95 L CA 1.206 56.044 54.840 -0.003 0.000 0.755 95 L CB -0.318 41.736 42.059 -0.008 0.000 0.904 95 L HN -0.150 nan 8.230 nan 0.000 0.435 96 V N -0.725 119.177 119.914 -0.020 0.000 2.295 96 V HA -0.266 3.854 4.120 0.000 0.000 0.246 96 V C 2.602 178.693 176.094 -0.006 0.000 1.049 96 V CA 1.976 64.258 62.300 -0.031 0.000 1.024 96 V CB -0.729 31.068 31.823 -0.043 0.000 0.648 96 V HN 0.530 nan 8.190 nan 0.000 0.447 97 S N -0.810 114.894 115.700 0.006 0.000 2.382 97 S HA -0.240 4.231 4.470 0.000 0.000 0.228 97 S C 2.017 176.642 174.600 0.041 0.000 1.027 97 S CA 1.799 60.015 58.200 0.026 0.000 0.991 97 S CB -0.281 62.931 63.200 0.020 0.000 0.823 97 S HN 0.577 nan 8.310 nan 0.000 0.469 98 K N 1.151 121.571 120.400 0.034 0.000 2.057 98 K HA -0.063 4.257 4.320 0.000 0.000 0.207 98 K C 1.558 178.202 176.600 0.074 0.000 1.049 98 K CA 1.576 57.890 56.287 0.045 0.000 0.931 98 K CB -0.113 32.407 32.500 0.035 0.000 0.714 98 K HN 0.268 nan 8.250 nan 0.000 0.440 99 N N 0.067 118.807 118.700 0.067 0.000 2.354 99 N HA -0.004 4.737 4.740 0.000 0.000 0.179 99 N C 1.510 177.115 175.510 0.159 0.000 1.021 99 N CA 0.541 53.657 53.050 0.110 0.000 0.887 99 N CB 0.105 38.606 38.487 0.024 0.000 0.974 99 N HN 0.076 nan 8.380 nan 0.000 0.437 100 L N 0.844 122.133 121.223 0.111 0.000 2.046 100 L HA -0.163 4.177 4.340 0.000 0.000 0.208 100 L C 2.014 179.044 176.870 0.267 0.000 1.077 100 L CA 1.285 56.258 54.840 0.222 0.000 0.747 100 L CB -0.278 41.895 42.059 0.191 0.000 0.896 100 L HN 0.148 nan 8.230 nan 0.000 0.432 101 K N 0.223 120.712 120.400 0.148 0.000 2.026 101 K HA -0.142 4.178 4.320 0.000 0.000 0.208 101 K C 2.052 178.709 176.600 0.094 0.000 1.048 101 K CA 1.339 57.674 56.287 0.080 0.000 0.929 101 K CB -0.203 32.325 32.500 0.047 0.000 0.713 101 K HN 0.210 nan 8.250 nan 0.000 0.439 102 I N 0.052 120.712 120.570 0.150 0.000 2.163 102 I HA -0.276 3.894 4.170 0.000 0.000 0.243 102 I C 1.958 178.170 176.117 0.157 0.000 1.085 102 I CA 1.310 62.698 61.300 0.147 0.000 1.347 102 I CB -0.231 37.880 38.000 0.184 0.000 1.044 102 I HN 0.046 nan 8.210 nan 0.000 0.408 103 F N 1.183 121.185 119.950 0.086 0.000 2.234 103 F HA -0.192 4.335 4.527 0.000 0.000 0.299 103 F C 2.462 178.335 175.800 0.122 0.000 1.087 103 F CA 1.383 59.460 58.000 0.129 0.000 1.340 103 F CB -0.421 38.685 39.000 0.177 0.000 1.031 103 F HN -0.074 nan 8.300 nan 0.000 0.500 104 K N -0.091 120.385 120.400 0.126 0.000 2.057 104 K HA -0.137 4.183 4.320 0.000 0.000 0.207 104 K C 2.424 178.879 176.600 -0.242 0.000 1.049 104 K CA 1.532 57.564 56.287 -0.425 0.000 0.931 104 K CB -0.589 31.543 32.500 -0.613 0.000 0.714 104 K HN 0.082 nan 8.250 nan 0.000 0.440 105 S N -0.167 115.450 115.700 -0.139 0.000 2.338 105 S HA -0.056 4.414 4.470 0.000 0.000 0.218 105 S C 1.906 176.391 174.600 -0.192 0.000 1.032 105 S CA 1.393 59.509 58.200 -0.141 0.000 0.999 105 S CB -0.358 62.795 63.200 -0.078 0.000 0.905 105 S HN 0.359 nan 8.310 nan 0.000 0.439 106 I N 1.216 121.688 120.570 -0.162 0.000 2.127 106 I HA -0.164 4.006 4.170 0.000 0.000 0.241 106 I C 2.337 178.322 176.117 -0.220 0.000 1.075 106 I CA 1.236 62.416 61.300 -0.201 0.000 1.334 106 I CB -0.513 37.356 38.000 -0.218 0.000 1.040 106 I HN 0.205 nan 8.210 nan 0.000 0.405 107 V N 1.073 120.894 119.914 -0.156 0.000 2.343 107 V HA -0.223 3.897 4.120 0.000 0.000 0.247 107 V C 2.603 178.667 176.094 -0.049 0.000 1.051 107 V CA 2.146 64.397 62.300 -0.083 0.000 1.036 107 V CB -1.462 30.330 31.823 -0.051 0.000 0.654 107 V HN 0.602 nan 8.190 nan 0.000 0.451 108 G N -0.201 108.525 108.800 -0.123 0.000 2.476 108 G HA2 -0.251 3.709 3.960 0.000 0.000 0.218 108 G HA3 -0.251 3.709 3.960 0.000 0.000 0.218 108 G C 1.467 176.266 174.900 -0.169 0.000 1.164 108 G CA 0.858 45.878 45.100 -0.133 0.000 0.768 108 G HN 0.499 nan 8.290 nan 0.000 0.560 109 E N 0.289 120.283 120.200 -0.343 0.000 2.106 109 E HA -0.056 4.294 4.350 0.000 0.000 0.192 109 E C 2.875 179.286 176.600 -0.316 0.000 0.984 109 E CA 0.598 56.692 56.400 -0.510 0.000 0.806 109 E CB -0.528 28.397 29.700 -1.292 0.000 0.750 109 E HN 0.334 nan 8.360 nan 0.000 0.458 110 V N 1.562 121.352 119.914 -0.206 0.000 2.261 110 V HA -0.263 3.857 4.120 0.000 0.000 0.246 110 V C 2.381 178.557 176.094 0.137 0.000 1.047 110 V CA 1.544 63.856 62.300 0.019 0.000 1.015 110 V CB -0.416 31.462 31.823 0.092 0.000 0.642 110 V HN 0.247 nan 8.190 nan 0.000 0.446 111 M N 0.013 119.719 119.600 0.176 0.000 2.213 111 M HA -0.102 4.378 4.480 0.000 0.000 0.263 111 M C 2.302 178.678 176.300 0.126 0.000 1.062 111 M CA 2.043 57.471 55.300 0.213 0.000 1.105 111 M CB -1.641 31.069 32.600 0.184 0.000 1.385 111 M HN 0.405 nan 8.290 nan 0.000 0.417 112 A N 0.210 123.063 122.820 0.056 0.000 2.067 112 A HA -0.070 4.250 4.320 0.000 0.000 0.219 112 A C 2.297 179.920 177.584 0.065 0.000 1.158 112 A CA 1.689 53.747 52.037 0.035 0.000 0.661 112 A CB -0.790 18.202 19.000 -0.013 0.000 0.801 112 A HN 0.611 nan 8.150 nan 0.000 0.452 113 S N -1.039 114.721 115.700 0.102 0.000 2.555 113 S HA -0.020 4.450 4.470 0.000 0.000 0.230 113 S C 0.858 175.565 174.600 0.178 0.000 0.978 113 S CA 0.939 59.225 58.200 0.144 0.000 0.934 113 S CB -0.368 62.943 63.200 0.186 0.000 0.766 113 S HN 0.574 nan 8.310 nan 0.000 0.533 114 K N -1.010 119.488 120.400 0.162 0.000 3.470 114 K HA -0.177 4.143 4.320 0.000 0.000 0.305 114 K C -0.116 176.588 176.600 0.173 0.000 1.363 114 K CA 0.621 56.995 56.287 0.144 0.000 0.927 114 K CB -2.537 30.033 32.500 0.116 0.000 1.355 114 K HN 0.508 nan 8.250 nan 0.000 0.466 115 F N 2.680 122.660 119.950 0.051 0.000 2.623 115 F HA -0.055 4.472 4.527 0.000 0.000 0.381 115 F C 0.736 176.526 175.800 -0.016 0.000 1.081 115 F CA 1.023 59.022 58.000 -0.002 0.000 1.293 115 F CB 0.397 39.378 39.000 -0.032 0.000 1.006 115 F HN 0.122 nan 8.300 nan 0.000 0.578 116 D N 4.161 124.086 120.400 -0.791 0.000 3.100 116 D HA 0.306 4.946 4.640 0.000 0.000 0.350 116 D C 0.105 175.910 176.300 -0.826 0.000 1.310 116 D CA 0.330 53.926 54.000 -0.674 0.000 0.741 116 D CB -0.127 40.507 40.800 -0.276 0.000 1.248 116 D HN 0.675 nan 8.370 nan 0.000 0.527 117 G N -0.333 107.511 108.800 -1.594 0.000 3.286 117 G HA2 0.625 4.585 3.960 0.000 0.000 0.166 117 G HA3 0.625 4.585 3.960 0.000 0.000 0.166 117 G C -0.466 174.157 174.900 -0.462 0.000 1.155 117 G CA -0.481 44.123 45.100 -0.826 0.000 0.871 117 G HN 0.176 nan 8.290 nan 0.000 0.637 118 I N 0.143 120.671 120.570 -0.069 0.000 2.569 118 I HA 0.411 4.581 4.170 0.000 0.000 0.296 118 I C -1.276 174.935 176.117 0.157 0.000 1.028 118 I CA -0.494 60.843 61.300 0.060 0.000 1.082 118 I CB 2.362 40.375 38.000 0.022 0.000 1.264 118 I HN 0.121 nan 8.210 nan 0.000 0.429 119 F N 5.546 125.665 119.950 0.283 0.000 2.404 119 F HA 0.461 4.988 4.527 0.001 0.000 0.339 119 F C -0.198 175.686 175.800 0.140 0.000 1.105 119 F CA -0.598 57.529 58.000 0.212 0.000 1.087 119 F CB 1.500 40.618 39.000 0.196 0.000 1.143 119 F HN 0.178 nan 8.300 nan 0.000 0.491 120 L N 5.983 127.391 121.223 0.307 0.000 2.342 120 L HA 0.621 4.961 4.340 0.000 0.000 0.276 120 L C -1.003 175.963 176.870 0.161 0.000 0.997 120 L CA -0.824 54.128 54.840 0.187 0.000 0.838 120 L CB 1.232 43.356 42.059 0.108 0.000 1.224 120 L HN 0.385 nan 8.230 nan 0.000 0.416 121 V N 3.526 123.529 119.914 0.148 0.000 2.439 121 V HA 0.883 5.003 4.120 0.000 0.000 0.282 121 V C 0.469 176.612 176.094 0.082 0.000 1.039 121 V CA 0.581 62.972 62.300 0.153 0.000 0.913 121 V CB 1.143 33.078 31.823 0.186 0.000 0.983 121 V HN 0.930 nan 8.190 nan 0.000 0.460 122 A N 3.525 126.400 122.820 0.091 0.000 2.211 122 A HA 0.356 4.676 4.320 0.000 0.000 0.208 122 A C 1.149 178.782 177.584 0.082 0.000 1.250 122 A CA 0.441 52.505 52.037 0.045 0.000 0.935 122 A CB -0.256 18.743 19.000 -0.002 0.000 0.982 122 A HN 0.841 nan 8.150 nan 0.000 0.490 123 T N 2.738 117.382 114.554 0.150 0.000 2.934 123 T HA 0.090 4.440 4.350 0.000 0.000 0.306 123 T C -0.002 174.727 174.700 0.048 0.000 1.042 123 T CA 0.098 62.284 62.100 0.144 0.000 1.145 123 T CB 0.089 69.138 68.868 0.302 0.000 0.982 123 T HN 0.355 nan 8.240 nan 0.000 0.544 124 N N 3.926 122.659 118.700 0.055 0.000 2.524 124 N HA 0.267 5.007 4.740 0.000 0.000 0.283 124 N C -2.440 173.053 175.510 -0.028 0.000 1.142 124 N CA -1.534 51.535 53.050 0.030 0.000 0.984 124 N CB 1.014 39.532 38.487 0.052 0.000 1.155 124 N HN 0.383 nan 8.380 nan 0.000 0.467 125 P HA 0.040 nan 4.420 nan 0.000 0.280 125 P C 0.895 178.153 177.300 -0.071 0.000 1.300 125 P CA -0.161 62.909 63.100 -0.049 0.000 0.785 125 P CB 1.090 32.748 31.700 -0.070 0.000 0.874 126 V N 3.585 123.499 119.914 0.001 0.000 2.515 126 V HA -0.172 3.948 4.120 0.000 0.000 0.250 126 V C 1.595 177.657 176.094 -0.053 0.000 1.058 126 V CA 1.954 64.238 62.300 -0.026 0.000 1.064 126 V CB -0.516 31.328 31.823 0.035 0.000 0.675 126 V HN 0.432 nan 8.190 nan 0.000 0.461 127 D N -0.038 120.355 120.400 -0.012 0.000 2.149 127 D HA -0.101 4.539 4.640 0.000 0.000 0.201 127 D C 2.163 178.447 176.300 -0.027 0.000 0.972 127 D CA 1.223 55.234 54.000 0.017 0.000 0.835 127 D CB 0.033 40.851 40.800 0.029 0.000 0.966 127 D HN 0.375 nan 8.370 nan 0.000 0.476 128 I N 1.341 121.862 120.570 -0.082 0.000 2.179 128 I HA -0.184 3.987 4.170 0.000 0.000 0.242 128 I C 2.569 178.574 176.117 -0.187 0.000 1.088 128 I CA 0.880 62.109 61.300 -0.118 0.000 1.357 128 I CB -0.985 36.934 38.000 -0.136 0.000 1.051 128 I HN 0.025 nan 8.210 nan 0.000 0.409 129 L N 0.233 121.275 121.223 -0.302 0.000 2.313 129 L HA -0.054 4.286 4.340 0.000 0.000 0.214 129 L C 2.656 179.263 176.870 -0.438 0.000 1.119 129 L CA 0.759 55.272 54.840 -0.544 0.000 0.809 129 L CB -0.546 40.968 42.059 -0.909 0.000 0.933 129 L HN 0.147 nan 8.230 nan 0.000 0.449 130 A N -0.513 122.097 122.820 -0.349 0.000 1.897 130 A HA -0.252 4.069 4.320 0.000 0.000 0.215 130 A C 2.160 179.268 177.584 -0.794 0.000 1.181 130 A CA 1.073 52.815 52.037 -0.492 0.000 0.620 130 A CB -0.724 17.986 19.000 -0.483 0.000 0.821 130 A HN 0.429 nan 8.150 nan 0.000 0.443 131 Y N 0.715 120.575 120.300 -0.733 0.000 2.181 131 Y HA -0.141 4.409 4.550 0.000 0.000 0.288 131 Y C 2.619 178.360 175.900 -0.266 0.000 1.146 131 Y CA 1.502 59.373 58.100 -0.383 0.000 1.164 131 Y CB -0.335 38.088 38.460 -0.062 0.000 0.982 131 Y HN 0.315 nan 8.280 nan 0.000 0.515 132 A N -0.827 121.840 122.820 -0.255 0.000 1.902 132 A HA -0.180 4.140 4.320 0.000 0.000 0.217 132 A C 2.210 179.296 177.584 -0.831 0.000 1.181 132 A CA 2.219 53.849 52.037 -0.679 0.000 0.623 132 A CB -1.300 17.293 19.000 -0.679 0.000 0.818 132 A HN 0.497 nan 8.150 nan 0.000 0.443 133 T N -1.659 112.634 114.554 -0.436 0.000 2.821 133 T HA -0.170 4.180 4.350 0.000 0.000 0.267 133 T C 1.444 176.009 174.700 -0.225 0.000 1.046 133 T CA 1.413 63.343 62.100 -0.285 0.000 1.139 133 T CB -0.309 68.415 68.868 -0.239 0.000 0.871 133 T HN 0.744 nan 8.240 nan 0.000 0.454 134 W N 2.636 123.697 121.300 -0.398 0.000 2.333 134 W HA -0.116 4.544 4.660 -0.000 0.000 0.316 134 W C 1.946 178.326 176.519 -0.232 0.000 1.215 134 W CA 1.060 58.252 57.345 -0.256 0.000 1.278 134 W CB -0.256 29.052 29.460 -0.253 0.000 1.154 134 W HN -0.075 nan 8.180 nan 0.000 0.486 135 K N -0.117 119.932 120.400 -0.585 0.000 2.002 135 K HA -0.159 4.161 4.320 0.000 0.000 0.209 135 K C 1.941 178.395 176.600 -0.242 0.000 1.048 135 K CA 1.668 57.573 56.287 -0.637 0.000 0.930 135 K CB -1.593 30.617 32.500 -0.483 0.000 0.714 135 K HN 0.170 nan 8.250 nan 0.000 0.438 136 F N 1.629 121.454 119.950 -0.208 0.000 2.171 136 F HA -0.140 4.387 4.527 -0.000 0.000 0.300 136 F C 2.589 178.315 175.800 -0.123 0.000 1.090 136 F CA 1.315 59.232 58.000 -0.138 0.000 1.293 136 F CB -1.447 37.496 39.000 -0.095 0.000 1.013 136 F HN 0.087 nan 8.300 nan 0.000 0.486 137 S N -0.876 114.856 115.700 0.053 0.000 2.470 137 S HA 0.237 4.707 4.470 0.000 0.000 0.225 137 S C 1.997 176.635 174.600 0.063 0.000 1.006 137 S CA 0.618 58.881 58.200 0.106 0.000 0.934 137 S CB -0.401 62.925 63.200 0.210 0.000 0.778 137 S HN 0.575 nan 8.310 nan 0.000 0.517 138 G N 1.024 109.783 108.800 -0.069 0.000 2.168 138 G HA2 -0.246 3.714 3.960 0.000 0.000 0.263 138 G HA3 -0.246 3.714 3.960 0.000 0.000 0.263 138 G C 0.024 174.905 174.900 -0.031 0.000 0.977 138 G CA 0.566 45.604 45.100 -0.102 0.000 0.659 138 G HN 0.552 nan 8.290 nan 0.000 0.533 139 L N 0.834 122.097 121.223 0.067 0.000 2.466 139 L HA 0.404 4.744 4.340 0.000 0.000 0.257 139 L C -1.453 175.582 176.870 0.274 0.000 1.189 139 L CA -2.076 52.867 54.840 0.171 0.000 0.813 139 L CB 0.412 42.633 42.059 0.270 0.000 1.118 139 L HN -0.087 nan 8.230 nan 0.000 0.471 140 P HA 0.031 nan 4.420 nan 0.000 0.269 140 P C -0.162 177.334 177.300 0.327 0.000 1.215 140 P CA -0.384 62.888 63.100 0.286 0.000 0.780 140 P CB 0.386 32.172 31.700 0.143 0.000 0.898 141 K N 1.462 121.991 120.400 0.216 0.000 2.209 141 K HA -0.200 4.120 4.320 0.000 0.000 0.204 141 K C 0.978 177.569 176.600 -0.014 0.000 1.048 141 K CA 1.613 57.827 56.287 -0.123 0.000 0.940 141 K CB -0.406 31.818 32.500 -0.461 0.000 0.729 141 K HN 0.196 nan 8.250 nan 0.000 0.451 142 E N 1.129 121.339 120.200 0.018 0.000 2.209 142 E HA -0.103 4.247 4.350 0.000 0.000 0.196 142 E C 1.353 177.989 176.600 0.060 0.000 0.993 142 E CA 1.133 57.541 56.400 0.014 0.000 0.819 142 E CB 0.011 29.715 29.700 0.006 0.000 0.745 142 E HN 0.355 nan 8.360 nan 0.000 0.477 143 R N -0.223 120.348 120.500 0.117 0.000 2.388 143 R HA 0.214 4.554 4.340 0.000 0.000 0.247 143 R C -0.695 175.759 176.300 0.256 0.000 0.931 143 R CA -0.039 56.148 56.100 0.144 0.000 1.082 143 R CB 0.942 31.305 30.300 0.105 0.000 1.135 143 R HN -0.093 nan 8.270 nan 0.000 0.525 144 V N 1.922 122.005 119.914 0.282 0.000 2.482 144 V HA 0.431 4.551 4.120 0.000 0.000 0.295 144 V C -0.557 175.722 176.094 0.308 0.000 1.026 144 V CA -0.681 61.819 62.300 0.334 0.000 0.856 144 V CB 2.113 34.147 31.823 0.351 0.000 1.001 144 V HN 0.097 nan 8.190 nan 0.000 0.424 145 I N 3.476 124.196 120.570 0.249 0.000 2.533 145 I HA 0.693 4.864 4.170 0.000 0.000 0.290 145 I C 0.620 176.835 176.117 0.163 0.000 1.056 145 I CA -0.505 60.926 61.300 0.220 0.000 1.057 145 I CB 2.307 40.392 38.000 0.141 0.000 1.240 145 I HN 0.691 nan 8.210 nan 0.000 0.423 146 G N 1.976 110.874 108.800 0.163 0.000 2.412 146 G HA2 0.368 4.328 3.960 0.000 0.000 0.318 146 G HA3 0.368 4.328 3.960 0.000 0.000 0.318 146 G C 0.824 175.754 174.900 0.049 0.000 1.146 146 G CA -0.276 44.870 45.100 0.076 0.000 0.882 146 G HN 0.721 nan 8.290 nan 0.000 0.501 147 S N 0.711 116.410 115.700 -0.002 0.000 2.419 147 S HA 0.124 4.594 4.470 0.000 0.000 0.233 147 S C 2.051 176.597 174.600 -0.090 0.000 1.016 147 S CA 1.014 59.186 58.200 -0.046 0.000 0.974 147 S CB -0.773 62.378 63.200 -0.081 0.000 0.786 147 S HN 2.186 nan 8.310 nan 0.000 0.492 148 G N 1.900 110.638 108.800 -0.103 0.000 2.651 148 G HA2 -0.411 3.549 3.960 0.000 0.000 0.315 148 G HA3 -0.411 3.549 3.960 0.000 0.000 0.315 148 G C 0.721 175.509 174.900 -0.186 0.000 1.258 148 G CA 1.561 46.614 45.100 -0.078 0.000 1.002 148 G HN 1.298 nan 8.290 nan 0.000 0.551 149 T N -0.914 113.608 114.554 -0.053 0.000 3.244 149 T HA 0.473 4.823 4.350 0.000 0.000 0.254 149 T C 2.021 176.717 174.700 -0.007 0.000 1.024 149 T CA 0.909 63.006 62.100 -0.005 0.000 0.920 149 T CB 0.414 69.316 68.868 0.056 0.000 1.042 149 T HN 0.791 nan 8.240 nan 0.000 0.572 150 I N 0.876 121.419 120.570 -0.045 0.000 2.286 150 I HA -0.028 4.142 4.170 0.000 0.000 0.248 150 I C 1.769 177.897 176.117 0.019 0.000 1.115 150 I CA 1.040 62.338 61.300 -0.003 0.000 1.392 150 I CB -0.215 37.780 38.000 -0.009 0.000 1.065 150 I HN 0.358 nan 8.210 nan 0.000 0.418 151 L N 0.071 121.292 121.223 -0.004 0.000 2.162 151 L HA -0.053 4.287 4.340 0.000 0.000 0.205 151 L C 2.022 178.947 176.870 0.092 0.000 1.086 151 L CA 1.632 56.502 54.840 0.049 0.000 0.778 151 L CB -1.070 41.019 42.059 0.049 0.000 0.928 151 L HN 0.235 nan 8.230 nan 0.000 0.446 152 D N -0.564 119.902 120.400 0.110 0.000 2.104 152 D HA -0.179 4.461 4.640 0.000 0.000 0.194 152 D C 2.077 178.459 176.300 0.136 0.000 0.994 152 D CA 1.724 55.803 54.000 0.131 0.000 0.830 152 D CB 0.004 40.894 40.800 0.151 0.000 0.959 152 D HN 0.355 nan 8.370 nan 0.000 0.452 153 S N 0.744 116.518 115.700 0.123 0.000 2.368 153 S HA -0.122 4.348 4.470 0.000 0.000 0.225 153 S C 2.184 176.884 174.600 0.167 0.000 1.030 153 S CA 1.082 59.381 58.200 0.165 0.000 0.999 153 S CB -0.190 63.083 63.200 0.123 0.000 0.844 153 S HN 0.367 nan 8.310 nan 0.000 0.459 154 A N 1.786 124.677 122.820 0.117 0.000 1.933 154 A HA -0.127 4.193 4.320 0.000 0.000 0.218 154 A C 2.146 179.798 177.584 0.112 0.000 1.175 154 A CA 1.407 53.503 52.037 0.098 0.000 0.628 154 A CB -0.448 18.600 19.000 0.079 0.000 0.814 154 A HN 0.417 nan 8.150 nan 0.000 0.444 155 R N -2.055 118.524 120.500 0.133 0.000 2.075 155 R HA -0.080 4.260 4.340 0.000 0.000 0.232 155 R C 1.978 178.396 176.300 0.196 0.000 1.126 155 R CA 1.481 57.663 56.100 0.135 0.000 0.963 155 R CB -0.461 29.911 30.300 0.119 0.000 0.858 155 R HN 0.546 nan 8.270 nan 0.000 0.435 156 F N 1.792 121.762 119.950 0.033 0.000 2.102 156 F HA -0.135 4.393 4.527 0.000 0.000 0.298 156 F C 2.060 177.871 175.800 0.018 0.000 1.105 156 F CA 1.482 59.492 58.000 0.017 0.000 1.239 156 F CB -0.160 38.828 39.000 -0.019 0.000 0.991 156 F HN -0.176 nan 8.300 nan 0.000 0.474 157 R N -0.138 120.374 120.500 0.020 0.000 2.081 157 R HA -0.153 4.187 4.340 0.000 0.000 0.235 157 R C 2.318 178.605 176.300 -0.022 0.000 1.131 157 R CA 1.381 57.432 56.100 -0.081 0.000 0.960 157 R CB -0.886 29.404 30.300 -0.016 0.000 0.856 157 R HN 0.317 nan 8.270 nan 0.000 0.436 158 L N 1.323 122.568 121.223 0.036 0.000 2.012 158 L HA -0.191 4.149 4.340 0.000 0.000 0.210 158 L C 1.940 178.842 176.870 0.052 0.000 1.073 158 L CA 1.903 56.771 54.840 0.046 0.000 0.748 158 L CB -0.648 41.447 42.059 0.059 0.000 0.891 158 L HN 0.267 nan 8.230 nan 0.000 0.431 159 L N -0.542 120.725 121.223 0.074 0.000 2.093 159 L HA -0.243 4.097 4.340 0.000 0.000 0.208 159 L C 2.687 179.610 176.870 0.088 0.000 1.085 159 L CA 0.926 55.821 54.840 0.092 0.000 0.755 159 L CB -0.429 41.718 42.059 0.147 0.000 0.904 159 L HN 0.267 nan 8.230 nan 0.000 0.435 160 L N -0.560 120.685 121.223 0.037 0.000 2.141 160 L HA -0.179 4.161 4.340 0.000 0.000 0.209 160 L C 2.825 179.803 176.870 0.180 0.000 1.094 160 L CA 1.421 56.326 54.840 0.109 0.000 0.763 160 L CB -0.582 41.420 42.059 -0.095 0.000 0.908 160 L HN 0.391 nan 8.230 nan 0.000 0.437 161 S N -0.867 114.882 115.700 0.083 0.000 2.423 161 S HA -0.152 4.318 4.470 0.000 0.000 0.231 161 S C 1.685 176.338 174.600 0.089 0.000 1.014 161 S CA 0.911 59.163 58.200 0.086 0.000 0.965 161 S CB -0.168 63.056 63.200 0.041 0.000 0.785 161 S HN 0.488 nan 8.310 nan 0.000 0.495 162 E N 1.400 121.641 120.200 0.070 0.000 2.076 162 E HA 0.142 4.492 4.350 0.000 0.000 0.190 162 E C 2.445 179.050 176.600 0.008 0.000 0.979 162 E CA 0.765 57.189 56.400 0.040 0.000 0.807 162 E CB -0.356 29.364 29.700 0.034 0.000 0.761 162 E HN 0.680 nan 8.360 nan 0.000 0.454 163 A N 0.394 123.215 122.820 0.002 0.000 1.972 163 A HA -0.136 4.184 4.320 0.000 0.000 0.219 163 A C 1.507 178.858 177.584 -0.388 0.000 1.169 163 A CA 1.229 53.163 52.037 -0.172 0.000 0.635 163 A CB -0.350 18.550 19.000 -0.166 0.000 0.810 163 A HN 0.207 nan 8.150 nan 0.000 0.446 164 F N -1.531 118.425 119.950 0.009 0.000 2.682 164 F HA 0.212 4.739 4.527 -0.000 0.000 0.308 164 F C 0.433 176.233 175.800 -0.001 0.000 1.093 164 F CA 0.018 58.020 58.000 0.003 0.000 1.244 164 F CB 0.487 39.484 39.000 -0.004 0.000 1.052 164 F HN 0.201 nan 8.300 nan 0.000 0.573 165 D N 1.590 122.058 120.400 0.114 0.000 2.705 165 D HA -0.153 4.487 4.640 0.000 0.000 0.240 165 D C -0.600 175.746 176.300 0.075 0.000 1.137 165 D CA 0.878 54.919 54.000 0.069 0.000 0.677 165 D CB -0.856 39.968 40.800 0.041 0.000 1.049 165 D HN 0.199 nan 8.370 nan 0.000 0.427 166 V N -3.513 116.450 119.914 0.081 0.000 3.141 166 V HA 0.959 5.080 4.120 0.000 0.000 0.312 166 V C 0.500 176.614 176.094 0.033 0.000 1.157 166 V CA -0.628 61.702 62.300 0.050 0.000 1.041 166 V CB 1.650 33.499 31.823 0.042 0.000 1.071 166 V HN 0.490 nan 8.190 nan 0.000 0.441 167 A N 1.681 124.513 122.820 0.020 0.000 2.565 167 A HA 0.445 4.765 4.320 0.000 0.000 0.237 167 A C -1.298 176.293 177.584 0.011 0.000 1.053 167 A CA -0.128 51.917 52.037 0.014 0.000 0.755 167 A CB -0.547 18.458 19.000 0.008 0.000 0.980 167 A HN 0.861 nan 8.150 nan 0.000 0.506 168 P HA -0.118 nan 4.420 nan 0.000 0.219 168 P C 1.274 178.575 177.300 0.001 0.000 1.146 168 P CA 1.140 64.244 63.100 0.007 0.000 0.808 168 P CB 0.065 31.774 31.700 0.016 0.000 0.779 169 R N -0.814 119.689 120.500 0.005 0.000 2.285 169 R HA 0.061 4.401 4.340 0.000 0.000 0.213 169 R C 1.404 177.702 176.300 -0.004 0.000 1.068 169 R CA 0.890 56.993 56.100 0.005 0.000 1.004 169 R CB -0.378 29.927 30.300 0.008 0.000 0.873 169 R HN 0.161 nan 8.270 nan 0.000 0.467 170 S N -0.047 115.647 115.700 -0.011 0.000 2.556 170 S HA 0.110 4.580 4.470 0.000 0.000 0.216 170 S C 0.177 174.748 174.600 -0.048 0.000 0.970 170 S CA -0.127 58.060 58.200 -0.023 0.000 0.912 170 S CB 0.746 63.936 63.200 -0.018 0.000 0.790 170 S HN -0.085 nan 8.310 nan 0.000 0.504 171 V N 2.762 122.644 119.914 -0.052 0.000 2.370 171 V HA 0.342 4.463 4.120 0.000 0.000 0.279 171 V C -0.492 175.550 176.094 -0.088 0.000 1.029 171 V CA -0.849 61.392 62.300 -0.098 0.000 0.870 171 V CB 1.485 33.246 31.823 -0.103 0.000 0.984 171 V HN 0.100 nan 8.190 nan 0.000 0.451 172 D N 4.157 124.484 120.400 -0.122 0.000 2.373 172 D HA 0.704 5.344 4.640 0.000 0.000 0.227 172 D C -0.316 175.895 176.300 -0.149 0.000 1.091 172 D CA 0.128 54.090 54.000 -0.063 0.000 0.840 172 D CB 1.490 42.273 40.800 -0.027 0.000 1.060 172 D HN 0.803 nan 8.370 nan 0.000 0.502 173 A N 3.614 126.428 122.820 -0.011 0.000 2.589 173 A HA 0.676 4.996 4.320 0.000 0.000 0.296 173 A C -1.204 176.516 177.584 0.226 0.000 1.062 173 A CA -0.761 51.277 52.037 0.001 0.000 0.686 173 A CB 1.546 20.307 19.000 -0.397 0.000 1.282 173 A HN 0.474 nan 8.150 nan 0.000 0.404 174 Q N 1.015 121.028 119.800 0.355 0.000 2.359 174 Q HA 0.568 4.908 4.340 0.000 0.000 0.274 174 Q C -1.344 174.738 176.000 0.138 0.000 1.074 174 Q CA -0.827 55.117 55.803 0.236 0.000 0.810 174 Q CB 2.594 31.417 28.738 0.142 0.000 1.342 174 Q HN 0.607 nan 8.270 nan 0.000 0.427 175 I N 3.782 124.385 120.570 0.055 0.000 2.404 175 I HA 0.506 4.676 4.170 0.000 0.000 0.293 175 I C 0.136 176.256 176.117 0.004 0.000 0.992 175 I CA -0.550 60.714 61.300 -0.059 0.000 1.149 175 I CB 1.148 39.130 38.000 -0.031 0.000 1.315 175 I HN 0.655 nan 8.210 nan 0.000 0.446 176 I N 1.650 122.221 120.570 0.002 0.000 3.294 176 I HA 1.020 5.190 4.170 0.000 0.000 0.311 176 I C 0.389 176.559 176.117 0.087 0.000 1.111 176 I CA -0.665 60.673 61.300 0.064 0.000 0.976 176 I CB 2.092 40.129 38.000 0.062 0.000 1.260 176 I HN 0.688 nan 8.210 nan 0.000 0.474 177 G N 1.661 110.520 108.800 0.098 0.000 2.627 177 G HA2 -0.182 3.778 3.960 0.000 0.000 0.214 177 G HA3 -0.182 3.778 3.960 0.000 0.000 0.214 177 G C -0.586 174.265 174.900 -0.081 0.000 1.331 177 G CA 0.071 45.092 45.100 -0.131 0.000 0.891 177 G HN 1.182 nan 8.290 nan 0.000 0.539 178 E N -0.100 120.032 120.200 -0.113 0.000 2.452 178 E HA 0.147 4.497 4.350 0.000 0.000 0.261 178 E C 0.192 176.816 176.600 0.041 0.000 0.987 178 E CA -0.145 56.226 56.400 -0.049 0.000 0.926 178 E CB 0.202 29.851 29.700 -0.085 0.000 0.934 178 E HN 0.679 nan 8.360 nan 0.000 0.452 179 H N 3.719 122.770 119.070 -0.031 0.000 3.224 179 H HA 0.346 4.902 4.556 0.000 0.000 0.265 179 H C 0.024 175.341 175.328 -0.019 0.000 1.461 179 H CA 1.181 57.221 56.048 -0.013 0.000 1.509 179 H CB -0.326 29.433 29.762 -0.004 0.000 1.686 179 H HN 0.672 nan 8.280 nan 0.000 0.514 180 G N 3.197 111.900 108.800 -0.163 0.000 2.398 180 G HA2 -0.149 3.811 3.960 0.000 0.000 0.251 180 G HA3 -0.149 3.811 3.960 0.000 0.000 0.251 180 G C 0.036 174.886 174.900 -0.085 0.000 1.277 180 G CA -0.116 44.880 45.100 -0.172 0.000 0.927 180 G HN 0.344 nan 8.290 nan 0.000 0.477 181 D N -0.143 120.218 120.400 -0.066 0.000 2.218 181 D HA 0.027 4.667 4.640 0.000 0.000 0.204 181 D C 1.997 178.313 176.300 0.026 0.000 0.976 181 D CA 1.815 55.797 54.000 -0.030 0.000 0.853 181 D CB 0.098 40.881 40.800 -0.029 0.000 0.939 181 D HN 0.262 nan 8.370 nan 0.000 0.481 182 T N 0.472 115.035 114.554 0.015 0.000 3.105 182 T HA 0.017 4.367 4.350 0.000 0.000 0.253 182 T C 0.446 175.171 174.700 0.042 0.000 1.047 182 T CA -0.311 61.814 62.100 0.042 0.000 0.944 182 T CB 0.230 69.077 68.868 -0.036 0.000 1.016 182 T HN 0.309 nan 8.240 nan 0.000 0.544 183 E N 1.959 122.200 120.200 0.067 0.000 2.425 183 E HA 0.287 4.637 4.350 0.000 0.000 0.258 183 E C -0.331 176.337 176.600 0.113 0.000 1.151 183 E CA -0.336 56.117 56.400 0.089 0.000 0.958 183 E CB 0.432 30.203 29.700 0.118 0.000 0.968 183 E HN 0.377 nan 8.360 nan 0.000 0.451 184 L N -2.184 119.030 121.223 -0.015 0.000 2.434 184 L HA 0.668 5.008 4.340 0.000 0.000 0.260 184 L C -2.843 173.798 176.870 -0.383 0.000 0.983 184 L CA -2.780 51.905 54.840 -0.259 0.000 0.820 184 L CB 2.307 44.278 42.059 -0.147 0.000 1.361 184 L HN 0.379 nan 8.230 nan 0.000 0.410 185 P HA 0.204 nan 4.420 nan 0.000 0.288 185 P C -0.587 176.445 177.300 -0.446 0.000 1.267 185 P CA -0.386 62.205 63.100 -0.849 0.000 0.815 185 P CB 1.981 32.830 31.700 -1.419 0.000 0.989 186 V N 3.756 123.524 119.914 -0.243 0.000 2.125 186 V HA 0.106 4.226 4.120 0.000 0.000 0.263 186 V C 0.995 177.165 176.094 0.125 0.000 1.365 186 V CA -0.114 62.186 62.300 -0.001 0.000 1.276 186 V CB -1.036 30.827 31.823 0.066 0.000 1.350 186 V HN 0.653 nan 8.190 nan 0.000 0.487 187 W N 1.518 122.899 121.300 0.135 0.000 2.465 187 W HA -0.144 4.516 4.660 -0.000 0.000 0.268 187 W C 2.548 179.122 176.519 0.092 0.000 1.242 187 W CA 0.911 58.343 57.345 0.145 0.000 1.248 187 W CB 0.056 29.577 29.460 0.102 0.000 1.118 187 W HN 0.646 nan 8.180 nan 0.000 0.587 188 S N -1.570 114.308 115.700 0.297 0.000 2.507 188 S HA -0.225 4.245 4.470 0.000 0.000 0.235 188 S C 1.543 176.261 174.600 0.196 0.000 0.988 188 S CA 1.454 59.775 58.200 0.202 0.000 0.944 188 S CB -0.620 62.664 63.200 0.141 0.000 0.762 188 S HN 0.549 nan 8.310 nan 0.000 0.526 189 H N 0.716 119.853 119.070 0.112 0.000 2.695 189 H HA 0.478 5.035 4.556 0.000 0.000 0.267 189 H C 0.820 176.182 175.328 0.055 0.000 0.973 189 H CA 0.353 56.440 56.048 0.065 0.000 1.223 189 H CB -0.051 29.737 29.762 0.045 0.000 1.442 189 H HN 0.446 nan 8.280 nan 0.000 0.478 190 A N 2.817 125.565 122.820 -0.120 0.000 2.545 190 A HA 0.141 4.461 4.320 0.000 0.000 0.253 190 A C 0.060 177.487 177.584 -0.262 0.000 1.074 190 A CA 0.464 52.341 52.037 -0.266 0.000 0.760 190 A CB -0.396 18.537 19.000 -0.111 0.000 1.005 190 A HN 0.825 nan 8.150 nan 0.000 0.506 191 N N 1.407 119.889 118.700 -0.364 0.000 2.710 191 N HA 0.428 5.168 4.740 0.000 0.000 0.257 191 N C -1.722 173.628 175.510 -0.266 0.000 1.327 191 N CA -0.705 52.175 53.050 -0.284 0.000 0.861 191 N CB 1.245 39.596 38.487 -0.227 0.000 1.532 191 N HN 0.348 nan 8.380 nan 0.000 0.499 192 I N 1.077 121.496 120.570 -0.252 0.000 2.390 192 I HA 0.375 4.545 4.170 0.000 0.000 0.283 192 I C 0.732 176.772 176.117 -0.129 0.000 1.016 192 I CA -0.432 60.755 61.300 -0.188 0.000 1.151 192 I CB 1.283 39.154 38.000 -0.215 0.000 1.293 192 I HN 0.914 nan 8.210 nan 0.000 0.458 193 A N 4.709 127.475 122.820 -0.090 0.000 2.799 193 A HA -0.142 4.178 4.320 0.000 0.000 0.287 193 A C 1.474 179.023 177.584 -0.057 0.000 1.484 193 A CA 1.125 53.127 52.037 -0.058 0.000 0.813 193 A CB -1.825 17.149 19.000 -0.043 0.000 1.009 193 A HN 1.703 nan 8.150 nan 0.000 0.545 194 G N -2.990 105.765 108.800 -0.075 0.000 2.213 194 G HA2 -0.191 3.769 3.960 0.000 0.000 0.226 194 G HA3 -0.191 3.769 3.960 0.000 0.000 0.226 194 G C -0.031 174.824 174.900 -0.075 0.000 0.992 194 G CA 0.454 45.518 45.100 -0.061 0.000 0.632 194 G HN 1.254 nan 8.290 nan 0.000 0.511 195 Q N 1.573 121.310 119.800 -0.106 0.000 2.289 195 Q HA 0.277 4.617 4.340 0.000 0.000 0.273 195 Q C -2.346 173.565 176.000 -0.149 0.000 1.029 195 Q CA -0.885 54.845 55.803 -0.123 0.000 0.896 195 Q CB 1.396 30.031 28.738 -0.171 0.000 1.182 195 Q HN 0.353 nan 8.270 nan 0.000 0.385 196 P HA 0.107 nan 4.420 nan 0.000 0.280 196 P C 0.484 177.750 177.300 -0.057 0.000 1.386 196 P CA -0.021 63.044 63.100 -0.058 0.000 0.899 196 P CB 0.316 32.006 31.700 -0.017 0.000 1.098 197 L N 2.592 123.764 121.223 -0.085 0.000 2.046 197 L HA -0.170 4.170 4.340 0.000 0.000 0.208 197 L C 2.565 179.517 176.870 0.138 0.000 1.077 197 L CA 1.679 56.473 54.840 -0.076 0.000 0.747 197 L CB -0.741 41.246 42.059 -0.120 0.000 0.896 197 L HN 0.317 nan 8.230 nan 0.000 0.432 198 K N -0.042 120.420 120.400 0.104 0.000 2.097 198 K HA -0.141 4.179 4.320 0.000 0.000 0.205 198 K C 2.034 178.577 176.600 -0.094 0.000 1.050 198 K CA 1.685 57.870 56.287 -0.170 0.000 0.938 198 K CB 0.004 32.322 32.500 -0.304 0.000 0.718 198 K HN 0.172 nan 8.250 nan 0.000 0.442 199 T N 1.729 116.268 114.554 -0.024 0.000 2.746 199 T HA -0.083 4.267 4.350 0.000 0.000 0.267 199 T C 1.744 176.453 174.700 0.016 0.000 1.039 199 T CA 1.128 63.219 62.100 -0.015 0.000 1.142 199 T CB -0.059 68.808 68.868 -0.003 0.000 0.866 199 T HN 0.157 nan 8.240 nan 0.000 0.444 200 L N 0.277 121.542 121.223 0.069 0.000 2.056 200 L HA 0.005 4.346 4.340 0.000 0.000 0.207 200 L C 2.412 179.360 176.870 0.130 0.000 1.078 200 L CA 1.012 55.932 54.840 0.133 0.000 0.749 200 L CB -0.498 41.714 42.059 0.255 0.000 0.901 200 L HN 0.250 nan 8.230 nan 0.000 0.433 201 L N -0.512 120.799 121.223 0.147 0.000 2.131 201 L HA -0.203 4.137 4.340 0.000 0.000 0.210 201 L C 2.423 179.279 176.870 -0.022 0.000 1.092 201 L CA 1.183 56.051 54.840 0.048 0.000 0.759 201 L CB -0.457 41.621 42.059 0.032 0.000 0.903 201 L HN 0.282 nan 8.230 nan 0.000 0.435 202 E N -0.257 119.917 120.200 -0.043 0.000 2.265 202 E HA -0.244 4.106 4.350 0.000 0.000 0.196 202 E C 2.088 178.671 176.600 -0.029 0.000 0.996 202 E CA 0.779 57.147 56.400 -0.054 0.000 0.832 202 E CB -0.036 29.623 29.700 -0.068 0.000 0.756 202 E HN 0.595 nan 8.360 nan 0.000 0.491 203 Q N 0.315 120.108 119.800 -0.011 0.000 2.297 203 Q HA -0.014 4.326 4.340 0.000 0.000 0.204 203 Q C 0.495 176.489 176.000 -0.011 0.000 0.962 203 Q CA 0.451 56.251 55.803 -0.005 0.000 0.879 203 Q CB 0.153 28.897 28.738 0.009 0.000 0.947 203 Q HN 0.128 nan 8.270 nan 0.000 0.462 204 R N 1.671 122.160 120.500 -0.018 0.000 2.637 204 R HA 0.185 4.525 4.340 0.000 0.000 0.269 204 R C -2.277 174.008 176.300 -0.025 0.000 1.089 204 R CA -1.757 54.327 56.100 -0.027 0.000 1.177 204 R CB -0.362 29.911 30.300 -0.045 0.000 1.091 204 R HN -0.031 nan 8.270 nan 0.000 0.540 205 P HA -0.063 nan 4.420 nan 0.000 0.267 205 P C -0.670 176.618 177.300 -0.020 0.000 1.205 205 P CA 0.326 63.415 63.100 -0.019 0.000 0.765 205 P CB 0.563 32.252 31.700 -0.017 0.000 0.828 206 E N 1.755 121.945 120.200 -0.017 0.000 2.539 206 E HA -0.204 4.146 4.350 0.000 0.000 0.253 206 E C 1.391 177.979 176.600 -0.020 0.000 1.145 206 E CA 1.185 57.576 56.400 -0.015 0.000 0.738 206 E CB -2.153 27.541 29.700 -0.010 0.000 1.308 206 E HN 0.804 nan 8.360 nan 0.000 0.409 207 G N 0.743 109.526 108.800 -0.028 0.000 2.442 207 G HA2 -0.287 3.673 3.960 0.000 0.000 0.219 207 G HA3 -0.287 3.673 3.960 0.000 0.000 0.219 207 G C 1.491 176.363 174.900 -0.047 0.000 1.141 207 G CA 1.000 46.077 45.100 -0.038 0.000 0.763 207 G HN 0.303 nan 8.290 nan 0.000 0.554 208 K N 0.507 120.879 120.400 -0.047 0.000 2.147 208 K HA 0.014 4.334 4.320 0.000 0.000 0.205 208 K C 2.880 179.467 176.600 -0.022 0.000 1.049 208 K CA 0.945 57.200 56.287 -0.053 0.000 0.936 208 K CB -0.164 32.310 32.500 -0.044 0.000 0.722 208 K HN 0.297 nan 8.250 nan 0.000 0.446 209 A N 1.366 124.183 122.820 -0.006 0.000 1.968 209 A HA -0.176 4.144 4.320 0.000 0.000 0.217 209 A C 2.003 179.608 177.584 0.035 0.000 1.169 209 A CA 1.071 53.117 52.037 0.016 0.000 0.638 209 A CB -0.259 18.748 19.000 0.011 0.000 0.812 209 A HN 0.287 nan 8.150 nan 0.000 0.446 210 Q N -0.437 119.377 119.800 0.022 0.000 2.046 210 Q HA -0.095 4.245 4.340 0.000 0.000 0.200 210 Q C 2.018 178.080 176.000 0.104 0.000 0.975 210 Q CA 1.453 57.284 55.803 0.046 0.000 0.836 210 Q CB -0.340 28.404 28.738 0.010 0.000 0.896 210 Q HN 0.717 nan 8.270 nan 0.000 0.428 211 I N 0.993 121.595 120.570 0.054 0.000 2.151 211 I HA -0.342 3.828 4.170 0.000 0.000 0.243 211 I C 2.545 178.821 176.117 0.265 0.000 1.080 211 I CA 1.538 62.879 61.300 0.068 0.000 1.339 211 I CB -0.292 37.563 38.000 -0.242 0.000 1.039 211 I HN 0.318 nan 8.210 nan 0.000 0.409 212 E N 0.335 120.636 120.200 0.170 0.000 2.077 212 E HA -0.269 4.081 4.350 0.000 0.000 0.193 212 E C 2.233 178.977 176.600 0.239 0.000 0.989 212 E CA 1.122 57.656 56.400 0.223 0.000 0.800 212 E CB 0.093 29.872 29.700 0.131 0.000 0.746 212 E HN 0.365 nan 8.360 nan 0.000 0.452 213 Q N 0.292 120.195 119.800 0.173 0.000 2.167 213 Q HA -0.080 4.260 4.340 0.000 0.000 0.202 213 Q C 2.257 178.367 176.000 0.183 0.000 0.970 213 Q CA 0.902 56.787 55.803 0.137 0.000 0.855 213 Q CB -0.134 28.659 28.738 0.092 0.000 0.911 213 Q HN 0.472 nan 8.270 nan 0.000 0.438 214 I N -0.266 120.475 120.570 0.284 0.000 2.226 214 I HA -0.260 3.910 4.170 0.000 0.000 0.245 214 I C 2.036 178.394 176.117 0.403 0.000 1.100 214 I CA 1.004 62.523 61.300 0.365 0.000 1.374 214 I CB -0.276 38.037 38.000 0.522 0.000 1.057 214 I HN 0.078 nan 8.210 nan 0.000 0.413 215 F N 1.027 121.167 119.950 0.318 0.000 2.163 215 F HA -0.103 4.424 4.527 -0.000 0.000 0.297 215 F C 2.278 178.126 175.800 0.080 0.000 1.094 215 F CA 1.178 59.271 58.000 0.155 0.000 1.290 215 F CB -0.482 38.613 39.000 0.157 0.000 1.017 215 F HN -0.247 nan 8.300 nan 0.000 0.483 216 V N 0.752 120.580 119.914 -0.144 0.000 2.287 216 V HA -0.357 3.763 4.120 0.000 0.000 0.248 216 V C 2.372 178.337 176.094 -0.215 0.000 1.053 216 V CA 2.409 64.561 62.300 -0.246 0.000 1.027 216 V CB -0.852 30.942 31.823 -0.049 0.000 0.646 216 V HN 0.403 nan 8.190 nan 0.000 0.447 217 Q N -0.804 118.951 119.800 -0.075 0.000 2.226 217 Q HA -0.172 4.168 4.340 0.000 0.000 0.204 217 Q C 2.310 178.280 176.000 -0.050 0.000 0.975 217 Q CA 1.903 57.689 55.803 -0.028 0.000 0.866 217 Q CB -0.279 28.483 28.738 0.040 0.000 0.915 217 Q HN 0.658 nan 8.270 nan 0.000 0.440 218 T N 0.433 114.933 114.554 -0.090 0.000 2.732 218 T HA -0.135 4.215 4.350 0.000 0.000 0.261 218 T C 1.713 176.294 174.700 -0.198 0.000 1.040 218 T CA 0.998 63.051 62.100 -0.079 0.000 1.145 218 T CB -0.137 68.718 68.868 -0.022 0.000 0.866 218 T HN 0.251 nan 8.240 nan 0.000 0.427 219 R N 0.899 121.115 120.500 -0.473 0.000 2.096 219 R HA -0.103 4.237 4.340 0.000 0.000 0.235 219 R C 0.609 176.774 176.300 -0.225 0.000 1.127 219 R CA 1.521 57.359 56.100 -0.437 0.000 0.968 219 R CB -0.035 29.807 30.300 -0.765 0.000 0.861 219 R HN 0.226 nan 8.270 nan 0.000 0.440 220 D N -0.527 119.767 120.400 -0.177 0.000 2.402 220 D HA 0.161 4.802 4.640 0.000 0.000 0.216 220 D C 0.964 177.278 176.300 0.022 0.000 1.128 220 D CA 0.313 54.269 54.000 -0.074 0.000 0.833 220 D CB 0.946 41.693 40.800 -0.089 0.000 0.971 220 D HN 0.263 nan 8.370 nan 0.000 0.503 221 A N 1.084 123.900 122.820 -0.006 0.000 1.883 221 A HA -0.145 4.175 4.320 0.000 0.000 0.217 221 A C 2.287 179.892 177.584 0.035 0.000 1.186 221 A CA 2.068 54.119 52.037 0.023 0.000 0.624 221 A CB -0.525 18.489 19.000 0.023 0.000 0.822 221 A HN 0.265 nan 8.150 nan 0.000 0.444 222 A N -1.505 121.335 122.820 0.033 0.000 1.877 222 A HA -0.139 4.181 4.320 0.000 0.000 0.216 222 A C 2.162 179.767 177.584 0.035 0.000 1.186 222 A CA 1.752 53.805 52.037 0.027 0.000 0.620 222 A CB -0.931 18.081 19.000 0.020 0.000 0.822 222 A HN 0.802 nan 8.150 nan 0.000 0.443 223 Y N 1.215 121.489 120.300 -0.044 0.000 2.128 223 Y HA -0.271 4.279 4.550 0.000 0.000 0.284 223 Y C 1.898 177.781 175.900 -0.028 0.000 1.154 223 Y CA 2.232 60.310 58.100 -0.037 0.000 1.149 223 Y CB -0.208 38.226 38.460 -0.044 0.000 0.976 223 Y HN 0.358 nan 8.280 nan 0.000 0.505 224 D N 0.282 120.723 120.400 0.067 0.000 2.117 224 D HA -0.183 4.457 4.640 0.000 0.000 0.197 224 D C 2.281 178.529 176.300 -0.086 0.000 0.987 224 D CA 1.913 55.907 54.000 -0.010 0.000 0.829 224 D CB -0.327 40.514 40.800 0.067 0.000 0.961 224 D HN 0.486 nan 8.370 nan 0.000 0.460 225 I N 0.579 121.111 120.570 -0.064 0.000 2.252 225 I HA -0.196 3.974 4.170 0.000 0.000 0.245 225 I C 2.365 178.418 176.117 -0.107 0.000 1.102 225 I CA 0.620 61.873 61.300 -0.077 0.000 1.385 225 I CB -0.111 37.845 38.000 -0.074 0.000 1.064 225 I HN -0.069 nan 8.210 nan 0.000 0.414 226 I N 0.312 120.804 120.570 -0.130 0.000 2.226 226 I HA -0.292 3.878 4.170 0.000 0.000 0.245 226 I C 2.590 178.600 176.117 -0.179 0.000 1.100 226 I CA 1.092 62.310 61.300 -0.136 0.000 1.374 226 I CB -0.377 37.542 38.000 -0.134 0.000 1.057 226 I HN 0.285 nan 8.210 nan 0.000 0.413 227 Q N 0.596 120.224 119.800 -0.286 0.000 2.124 227 Q HA -0.142 4.198 4.340 0.000 0.000 0.202 227 Q C 2.402 178.321 176.000 -0.134 0.000 0.977 227 Q CA 1.924 57.572 55.803 -0.258 0.000 0.850 227 Q CB -0.675 27.857 28.738 -0.345 0.000 0.901 227 Q HN 0.589 nan 8.270 nan 0.000 0.429 228 A N 1.490 124.245 122.820 -0.108 0.000 1.854 228 A HA -0.140 4.180 4.320 0.000 0.000 0.214 228 A C 1.800 179.358 177.584 -0.043 0.000 1.192 228 A CA 1.892 53.893 52.037 -0.060 0.000 0.611 228 A CB -0.118 18.855 19.000 -0.045 0.000 0.832 228 A HN 0.413 nan 8.150 nan 0.000 0.442 229 K N -3.264 117.109 120.400 -0.046 0.000 2.477 229 K HA 0.456 4.776 4.320 0.000 0.000 0.208 229 K C 0.871 177.468 176.600 -0.006 0.000 1.117 229 K CA 0.709 56.985 56.287 -0.019 0.000 1.039 229 K CB 0.444 32.937 32.500 -0.011 0.000 0.937 229 K HN 0.853 nan 8.250 nan 0.000 0.570 230 G N 0.382 109.165 108.800 -0.029 0.000 2.268 230 G HA2 -0.198 3.763 3.960 0.000 0.000 0.240 230 G HA3 -0.198 3.763 3.960 0.000 0.000 0.240 230 G C 0.166 175.070 174.900 0.007 0.000 1.010 230 G CA -0.095 44.995 45.100 -0.016 0.000 0.618 230 G HN 0.863 nan 8.290 nan 0.000 0.516 231 A N -1.490 121.349 122.820 0.032 0.000 2.604 231 A HA 0.852 5.172 4.320 0.000 0.000 0.295 231 A C -0.558 177.023 177.584 -0.005 0.000 1.067 231 A CA 0.780 52.865 52.037 0.080 0.000 0.683 231 A CB 1.456 20.573 19.000 0.195 0.000 1.281 231 A HN 1.414 nan 8.150 nan 0.000 0.407 232 T N 0.367 114.918 114.554 -0.004 0.000 2.824 232 T HA 0.654 5.004 4.350 0.000 0.000 0.282 232 T C -0.183 174.488 174.700 -0.048 0.000 0.993 232 T CA 0.305 62.309 62.100 -0.161 0.000 0.967 232 T CB 0.465 69.294 68.868 -0.065 0.000 0.960 232 T HN 1.273 nan 8.240 nan 0.000 0.441 233 Y N 2.436 122.679 120.300 -0.094 0.000 2.528 233 Y HA 0.283 4.833 4.550 -0.000 0.000 0.279 233 Y C 1.308 177.207 175.900 -0.003 0.000 1.133 233 Y CA -0.486 57.562 58.100 -0.086 0.000 1.047 233 Y CB -0.239 38.126 38.460 -0.159 0.000 1.353 233 Y HN 0.493 nan 8.280 nan 0.000 0.551 234 Y N 2.389 122.708 120.300 0.032 0.000 2.165 234 Y HA 0.008 4.558 4.550 0.000 0.000 0.286 234 Y C 2.672 178.624 175.900 0.087 0.000 1.155 234 Y CA 1.505 59.670 58.100 0.108 0.000 1.164 234 Y CB -1.114 37.371 38.460 0.042 0.000 0.978 234 Y HN 0.365 nan 8.280 nan 0.000 0.513 235 G N -0.660 108.254 108.800 0.190 0.000 2.418 235 G HA2 -0.178 3.783 3.960 0.000 0.000 0.217 235 G HA3 -0.178 3.783 3.960 0.000 0.000 0.217 235 G C 1.823 176.800 174.900 0.130 0.000 1.158 235 G CA 1.292 46.474 45.100 0.137 0.000 0.771 235 G HN 0.307 nan 8.290 nan 0.000 0.545 236 V N 1.425 121.415 119.914 0.127 0.000 2.379 236 V HA -0.062 4.058 4.120 0.000 0.000 0.245 236 V C 3.297 179.471 176.094 0.133 0.000 1.044 236 V CA 1.822 64.186 62.300 0.106 0.000 1.036 236 V CB -0.684 31.201 31.823 0.102 0.000 0.664 236 V HN 0.464 nan 8.190 nan 0.000 0.453 237 A N -0.454 122.491 122.820 0.208 0.000 1.883 237 A HA -0.292 4.028 4.320 0.000 0.000 0.217 237 A C 2.170 179.922 177.584 0.279 0.000 1.186 237 A CA 2.504 54.715 52.037 0.290 0.000 0.624 237 A CB -0.543 18.673 19.000 0.360 0.000 0.822 237 A HN 0.461 nan 8.150 nan 0.000 0.444 238 M N 0.179 119.907 119.600 0.215 0.000 2.132 238 M HA -0.002 4.478 4.480 0.000 0.000 0.263 238 M C 1.974 178.358 176.300 0.141 0.000 1.065 238 M CA 1.734 57.133 55.300 0.164 0.000 1.122 238 M CB -0.803 31.873 32.600 0.126 0.000 1.365 238 M HN 0.340 nan 8.290 nan 0.000 0.411 239 G N -0.242 108.628 108.800 0.116 0.000 2.418 239 G HA2 -0.156 3.804 3.960 0.000 0.000 0.217 239 G HA3 -0.156 3.804 3.960 0.000 0.000 0.217 239 G C 1.471 176.420 174.900 0.081 0.000 1.158 239 G CA 0.984 46.132 45.100 0.080 0.000 0.771 239 G HN 0.487 nan 8.290 nan 0.000 0.545 240 L N 0.628 121.898 121.223 0.079 0.000 2.093 240 L HA -0.016 4.324 4.340 0.000 0.000 0.208 240 L C 3.378 180.380 176.870 0.221 0.000 1.085 240 L CA 0.883 55.737 54.840 0.023 0.000 0.755 240 L CB -0.387 41.514 42.059 -0.263 0.000 0.904 240 L HN 0.296 nan 8.230 nan 0.000 0.435 241 A N 0.255 123.288 122.820 0.355 0.000 1.933 241 A HA -0.248 4.072 4.320 0.000 0.000 0.218 241 A C 2.351 180.055 177.584 0.200 0.000 1.175 241 A CA 1.800 54.035 52.037 0.329 0.000 0.628 241 A CB -0.446 18.681 19.000 0.211 0.000 0.814 241 A HN 0.293 nan 8.150 nan 0.000 0.444 242 R N 0.366 120.954 120.500 0.148 0.000 2.073 242 R HA -0.020 4.320 4.340 0.000 0.000 0.234 242 R C 1.728 178.094 176.300 0.110 0.000 1.134 242 R CA 1.914 58.079 56.100 0.107 0.000 0.952 242 R CB -0.822 29.528 30.300 0.082 0.000 0.850 242 R HN 0.539 nan 8.270 nan 0.000 0.433 243 I N -0.027 120.609 120.570 0.109 0.000 2.226 243 I HA -0.273 3.897 4.170 0.000 0.000 0.245 243 I C 1.922 178.120 176.117 0.136 0.000 1.100 243 I CA 1.842 63.200 61.300 0.097 0.000 1.374 243 I CB -0.542 37.502 38.000 0.074 0.000 1.057 243 I HN 0.226 nan 8.210 nan 0.000 0.413 244 T N 0.074 114.755 114.554 0.212 0.000 2.665 244 T HA -0.280 4.070 4.350 0.000 0.000 0.268 244 T C 1.818 176.718 174.700 0.333 0.000 1.035 244 T CA 1.837 64.135 62.100 0.330 0.000 1.151 244 T CB -0.349 68.766 68.868 0.412 0.000 0.862 244 T HN 0.469 nan 8.240 nan 0.000 0.438 245 E N 1.087 121.422 120.200 0.225 0.000 2.070 245 E HA -0.210 4.140 4.350 0.000 0.000 0.197 245 E C 2.454 179.139 176.600 0.141 0.000 1.004 245 E CA 1.311 57.817 56.400 0.176 0.000 0.805 245 E CB -0.282 29.486 29.700 0.113 0.000 0.744 245 E HN 0.478 nan 8.360 nan 0.000 0.451 246 A N 0.948 123.828 122.820 0.099 0.000 1.940 246 A HA -0.173 4.147 4.320 0.000 0.000 0.219 246 A C 2.175 179.772 177.584 0.021 0.000 1.176 246 A CA 1.469 53.539 52.037 0.054 0.000 0.631 246 A CB -0.559 18.465 19.000 0.040 0.000 0.814 246 A HN 0.354 nan 8.150 nan 0.000 0.446 247 I N -2.194 118.374 120.570 -0.002 0.000 2.162 247 I HA -0.181 3.989 4.170 0.000 0.000 0.238 247 I C 2.110 178.099 176.117 -0.214 0.000 1.076 247 I CA 1.326 62.528 61.300 -0.164 0.000 1.353 247 I CB -0.376 37.441 38.000 -0.304 0.000 1.063 247 I HN 0.293 nan 8.210 nan 0.000 0.408 248 F N 0.725 120.698 119.950 0.037 0.000 2.407 248 F HA -0.051 4.476 4.527 0.000 0.000 0.299 248 F C 1.924 177.737 175.800 0.021 0.000 1.097 248 F CA 0.811 58.828 58.000 0.028 0.000 1.422 248 F CB -0.160 38.860 39.000 0.032 0.000 1.067 248 F HN -0.057 nan 8.300 nan 0.000 0.539 249 R N 0.130 120.726 120.500 0.159 0.000 2.466 249 R HA 0.086 4.426 4.340 0.000 0.000 0.279 249 R C 0.017 176.346 176.300 0.048 0.000 0.976 249 R CA -0.234 55.924 56.100 0.097 0.000 1.081 249 R CB -1.331 29.021 30.300 0.087 0.000 1.215 249 R HN 0.098 nan 8.270 nan 0.000 0.546 250 N N 2.116 120.828 118.700 0.020 0.000 2.705 250 N HA -0.196 4.545 4.740 0.000 0.000 0.255 250 N C 0.175 175.686 175.510 0.002 0.000 1.008 250 N CA 0.699 53.745 53.050 -0.006 0.000 0.742 250 N CB -0.591 37.894 38.487 -0.004 0.000 0.906 250 N HN 0.419 nan 8.380 nan 0.000 0.541 251 E N 0.023 120.227 120.200 0.007 0.000 2.299 251 E HA -0.067 4.283 4.350 0.000 0.000 0.193 251 E C -0.071 176.531 176.600 0.004 0.000 0.998 251 E CA 0.410 56.817 56.400 0.012 0.000 0.851 251 E CB 0.072 29.784 29.700 0.021 0.000 0.795 251 E HN 0.436 nan 8.360 nan 0.000 0.492 252 D N 0.008 120.406 120.400 -0.003 0.000 2.751 252 D HA -0.180 4.460 4.640 0.000 0.000 0.233 252 D C -0.678 175.621 176.300 -0.002 0.000 1.149 252 D CA 1.050 55.046 54.000 -0.006 0.000 0.682 252 D CB -1.271 39.524 40.800 -0.008 0.000 1.068 252 D HN 0.257 nan 8.370 nan 0.000 0.429 253 A N -0.216 122.607 122.820 0.004 0.000 2.363 253 A HA 0.521 4.841 4.320 0.000 0.000 0.270 253 A C 0.566 178.154 177.584 0.006 0.000 1.121 253 A CA -0.450 51.592 52.037 0.009 0.000 0.800 253 A CB 1.035 20.046 19.000 0.018 0.000 1.052 253 A HN 0.077 nan 8.150 nan 0.000 0.493 254 V N 4.232 124.148 119.914 0.005 0.000 2.427 254 V HA 0.297 4.417 4.120 0.000 0.000 0.268 254 V C 0.093 176.194 176.094 0.010 0.000 1.046 254 V CA 0.341 62.642 62.300 0.001 0.000 0.970 254 V CB -0.212 31.606 31.823 -0.009 0.000 1.001 254 V HN 0.677 nan 8.190 nan 0.000 0.476 255 L N 4.037 125.268 121.223 0.012 0.000 2.354 255 L HA 0.570 4.911 4.340 0.000 0.000 0.264 255 L C 0.340 177.221 176.870 0.018 0.000 1.008 255 L CA -0.748 54.105 54.840 0.021 0.000 0.819 255 L CB 2.709 44.784 42.059 0.026 0.000 1.339 255 L HN 0.661 nan 8.230 nan 0.000 0.420 256 T N 0.308 114.876 114.554 0.024 0.000 2.727 256 T HA 0.505 4.855 4.350 0.000 0.000 0.295 256 T C -0.210 174.501 174.700 0.019 0.000 0.915 256 T CA -0.560 61.553 62.100 0.022 0.000 1.066 256 T CB 0.371 69.257 68.868 0.030 0.000 0.891 256 T HN 0.464 nan 8.240 nan 0.000 0.516 257 V N 0.004 119.929 119.914 0.020 0.000 3.167 257 V HA 0.823 4.943 4.120 0.000 0.000 0.310 257 V C -0.080 176.038 176.094 0.040 0.000 1.207 257 V CA -1.215 61.099 62.300 0.024 0.000 1.059 257 V CB 1.643 33.486 31.823 0.034 0.000 1.079 257 V HN 0.789 nan 8.190 nan 0.000 0.446 258 S N 1.033 116.776 115.700 0.072 0.000 2.465 258 S HA 0.792 5.262 4.470 0.000 0.000 0.279 258 S C -0.093 174.615 174.600 0.181 0.000 1.201 258 S CA 0.333 58.614 58.200 0.135 0.000 1.053 258 S CB -0.254 63.050 63.200 0.173 0.000 0.953 258 S HN 1.872 nan 8.310 nan 0.000 0.488 259 A N 4.362 127.155 122.820 -0.044 0.000 2.469 259 A HA 0.724 5.044 4.320 0.000 0.000 0.299 259 A C -0.913 176.122 177.584 -0.916 0.000 1.098 259 A CA -0.838 50.964 52.037 -0.392 0.000 0.737 259 A CB 1.043 19.922 19.000 -0.203 0.000 1.312 259 A HN 0.819 nan 8.150 nan 0.000 0.414 260 L N 1.475 121.833 121.223 -1.441 0.000 2.410 260 L HA 0.454 4.794 4.340 0.000 0.000 0.273 260 L C -0.697 175.877 176.870 -0.493 0.000 1.152 260 L CA 0.306 54.458 54.840 -1.148 0.000 0.855 260 L CB 0.019 41.353 42.059 -1.209 0.000 1.129 260 L HN 0.537 nan 8.230 nan 0.000 0.463 261 L N 5.685 126.751 121.223 -0.261 0.000 2.309 261 L HA 0.452 4.792 4.340 0.000 0.000 0.282 261 L C 0.058 176.880 176.870 -0.079 0.000 1.036 261 L CA -0.353 54.429 54.840 -0.097 0.000 0.806 261 L CB 1.079 43.160 42.059 0.037 0.000 1.220 261 L HN 0.635 nan 8.230 nan 0.000 0.429 262 E N 2.451 122.615 120.200 -0.060 0.000 3.898 262 E HA 0.325 4.675 4.350 0.000 0.000 0.219 262 E C 0.583 177.177 176.600 -0.011 0.000 1.207 262 E CA 0.061 56.444 56.400 -0.029 0.000 1.240 262 E CB 1.161 30.834 29.700 -0.044 0.000 1.239 262 E HN 1.000 nan 8.360 nan 0.000 0.422 263 G N 1.481 110.286 108.800 0.009 0.000 2.352 263 G HA2 -0.231 3.729 3.960 0.000 0.000 0.204 263 G HA3 -0.231 3.729 3.960 0.000 0.000 0.204 263 G C 0.180 175.079 174.900 -0.001 0.000 1.004 263 G CA -0.645 44.459 45.100 0.007 0.000 0.648 263 G HN 0.327 nan 8.290 nan 0.000 0.491 264 E N -0.148 120.050 120.200 -0.004 0.000 2.413 264 E HA 0.477 4.827 4.350 0.000 0.000 0.263 264 E C 0.488 177.136 176.600 0.080 0.000 1.015 264 E CA -0.021 56.349 56.400 -0.051 0.000 0.916 264 E CB -0.058 29.631 29.700 -0.018 0.000 0.947 264 E HN 0.484 nan 8.360 nan 0.000 0.440 265 Y N 0.662 120.918 120.300 -0.073 0.000 4.324 265 Y HA -0.346 4.204 4.550 0.000 0.000 0.224 265 Y C 0.104 176.015 175.900 0.018 0.000 1.113 265 Y CA 1.034 59.083 58.100 -0.085 0.000 1.887 265 Y CB -2.344 35.993 38.460 -0.205 0.000 1.602 265 Y HN 0.766 nan 8.280 nan 0.000 0.654 266 E N -1.618 118.637 120.200 0.092 0.000 2.476 266 E HA -0.253 4.097 4.350 0.000 0.000 0.251 266 E C -0.195 176.472 176.600 0.112 0.000 1.130 266 E CA 0.954 57.403 56.400 0.081 0.000 0.736 266 E CB -0.619 29.122 29.700 0.069 0.000 1.298 266 E HN 0.531 nan 8.360 nan 0.000 0.400 267 E N 0.611 120.894 120.200 0.138 0.000 2.288 267 E HA 0.424 4.774 4.350 0.000 0.000 0.268 267 E C 0.023 176.672 176.600 0.082 0.000 0.885 267 E CA -0.432 56.042 56.400 0.124 0.000 0.767 267 E CB 1.755 31.569 29.700 0.189 0.000 1.220 267 E HN 0.333 nan 8.360 nan 0.000 0.427 268 E N -0.124 120.111 120.200 0.057 0.000 2.429 268 E HA 0.398 4.748 4.350 0.000 0.000 0.276 268 E C -0.943 175.695 176.600 0.063 0.000 0.953 268 E CA -0.829 55.601 56.400 0.050 0.000 0.787 268 E CB 1.370 31.100 29.700 0.050 0.000 1.307 268 E HN 0.242 nan 8.360 nan 0.000 0.458 269 D N -0.388 120.071 120.400 0.099 0.000 2.699 269 D HA -0.169 4.471 4.640 0.000 0.000 0.239 269 D C -1.689 174.718 176.300 0.178 0.000 1.136 269 D CA 1.025 55.155 54.000 0.217 0.000 0.668 269 D CB -0.581 40.339 40.800 0.201 0.000 1.060 269 D HN 0.426 nan 8.370 nan 0.000 0.429 270 V N 1.046 121.041 119.914 0.135 0.000 2.891 270 V HA 0.508 4.628 4.120 0.000 0.000 0.304 270 V C -1.241 174.937 176.094 0.140 0.000 1.171 270 V CA -0.918 61.432 62.300 0.083 0.000 0.943 270 V CB 1.581 33.382 31.823 -0.036 0.000 1.037 270 V HN 0.061 nan 8.190 nan 0.000 0.427 271 Y N 5.988 126.352 120.300 0.106 0.000 2.316 271 Y HA 0.741 5.291 4.550 -0.000 0.000 0.331 271 Y C 0.334 176.219 175.900 -0.025 0.000 1.083 271 Y CA 0.120 58.241 58.100 0.036 0.000 1.206 271 Y CB 1.508 40.008 38.460 0.067 0.000 1.195 271 Y HN 0.660 nan 8.280 nan 0.000 0.497 272 I N 0.906 121.511 120.570 0.058 0.000 2.984 272 I HA 0.496 4.666 4.170 0.000 0.000 0.303 272 I C -0.400 175.735 176.117 0.030 0.000 1.381 272 I CA -0.927 60.374 61.300 0.001 0.000 0.988 272 I CB 1.981 39.898 38.000 -0.137 0.000 1.307 272 I HN 0.667 nan 8.210 nan 0.000 0.460 273 G N 4.412 113.228 108.800 0.027 0.000 2.354 273 G HA2 0.516 4.476 3.960 0.000 0.000 0.266 273 G HA3 0.516 4.476 3.960 0.000 0.000 0.266 273 G C -0.745 174.200 174.900 0.075 0.000 1.242 273 G CA 0.061 45.191 45.100 0.049 0.000 0.923 273 G HN 0.805 nan 8.290 nan 0.000 0.476 274 V N 0.083 120.018 119.914 0.035 0.000 3.178 274 V HA 0.747 4.867 4.120 0.000 0.000 0.302 274 V C -2.737 173.360 176.094 0.005 0.000 1.262 274 V CA -2.742 59.552 62.300 -0.010 0.000 1.030 274 V CB 2.192 34.005 31.823 -0.016 0.000 1.074 274 V HN 0.551 nan 8.190 nan 0.000 0.438 275 P HA 0.535 nan 4.420 nan 0.000 0.268 275 P C -0.538 176.769 177.300 0.011 0.000 1.204 275 P CA 0.457 63.559 63.100 0.004 0.000 0.768 275 P CB 1.160 32.850 31.700 -0.016 0.000 0.842 276 A N 2.992 125.812 122.820 0.001 0.000 2.549 276 A HA 0.499 4.819 4.320 0.000 0.000 0.297 276 A C -0.973 176.605 177.584 -0.009 0.000 1.061 276 A CA -0.687 51.345 52.037 -0.007 0.000 0.690 276 A CB 1.332 20.325 19.000 -0.012 0.000 1.287 276 A HN 0.260 nan 8.150 nan 0.000 0.402 277 V N 3.450 123.354 119.914 -0.016 0.000 2.455 277 V HA 0.282 4.403 4.120 0.000 0.000 0.273 277 V C -0.297 175.788 176.094 -0.014 0.000 1.045 277 V CA -0.138 62.153 62.300 -0.015 0.000 0.976 277 V CB 0.640 32.451 31.823 -0.020 0.000 0.993 277 V HN 0.595 nan 8.190 nan 0.000 0.475 278 I N 5.859 126.425 120.570 -0.008 0.000 2.441 278 I HA 0.581 4.751 4.170 0.000 0.000 0.295 278 I C 0.009 176.116 176.117 -0.017 0.000 0.994 278 I CA -0.318 60.977 61.300 -0.010 0.000 1.144 278 I CB 1.581 39.583 38.000 0.003 0.000 1.314 278 I HN 0.894 nan 8.210 nan 0.000 0.445 279 N N 4.456 123.136 118.700 -0.032 0.000 3.439 279 N HA 0.299 5.039 4.740 0.000 0.000 0.313 279 N C 0.375 175.837 175.510 -0.081 0.000 1.598 279 N CA -0.751 52.274 53.050 -0.043 0.000 0.830 279 N CB 0.705 39.172 38.487 -0.033 0.000 1.849 279 N HN 0.188 nan 8.380 nan 0.000 0.598 280 R N -0.466 119.980 120.500 -0.090 0.000 2.241 280 R HA 0.180 4.520 4.340 0.000 0.000 0.224 280 R C 0.224 176.438 176.300 -0.144 0.000 1.101 280 R CA 1.316 57.327 56.100 -0.148 0.000 0.995 280 R CB -0.757 29.478 30.300 -0.109 0.000 0.870 280 R HN 0.611 nan 8.270 nan 0.000 0.463 281 N N -0.229 118.415 118.700 -0.093 0.000 2.322 281 N HA 0.109 4.849 4.740 0.000 0.000 0.194 281 N C 0.377 175.853 175.510 -0.057 0.000 1.126 281 N CA 0.809 53.814 53.050 -0.074 0.000 0.845 281 N CB 0.956 39.413 38.487 -0.051 0.000 0.976 281 N HN 0.386 nan 8.380 nan 0.000 0.475 282 G N 1.419 110.181 108.800 -0.064 0.000 2.513 282 G HA2 -0.239 3.721 3.960 0.000 0.000 0.227 282 G HA3 -0.239 3.721 3.960 0.000 0.000 0.227 282 G C -0.445 174.443 174.900 -0.020 0.000 1.176 282 G CA -0.692 44.390 45.100 -0.030 0.000 0.967 282 G HN 0.151 nan 8.290 nan 0.000 0.587 283 I N 2.449 123.015 120.570 -0.007 0.000 2.421 283 I HA 0.249 4.419 4.170 0.000 0.000 0.291 283 I C 1.840 177.938 176.117 -0.031 0.000 1.089 283 I CA -0.077 61.211 61.300 -0.020 0.000 1.354 283 I CB 1.195 39.176 38.000 -0.032 0.000 1.413 283 I HN 0.629 nan 8.210 nan 0.000 0.513 284 R N 6.032 126.514 120.500 -0.030 0.000 2.073 284 R HA -0.010 4.330 4.340 0.000 0.000 0.229 284 R C 0.196 176.473 176.300 -0.039 0.000 1.120 284 R CA 1.074 57.154 56.100 -0.032 0.000 0.967 284 R CB 0.242 30.525 30.300 -0.029 0.000 0.862 284 R HN 0.876 nan 8.270 nan 0.000 0.436 285 N N -1.764 116.912 118.700 -0.041 0.000 2.745 285 N HA 0.038 4.778 4.740 0.000 0.000 0.256 285 N C -1.409 174.074 175.510 -0.045 0.000 1.268 285 N CA -0.648 52.373 53.050 -0.049 0.000 0.887 285 N CB 1.691 40.151 38.487 -0.046 0.000 1.575 285 N HN -0.214 nan 8.380 nan 0.000 0.496 286 V N 0.937 120.821 119.914 -0.049 0.000 2.649 286 V HA 0.216 4.336 4.120 0.000 0.000 0.292 286 V C 0.280 176.357 176.094 -0.027 0.000 1.055 286 V CA -0.603 61.683 62.300 -0.022 0.000 1.023 286 V CB 1.416 33.238 31.823 -0.002 0.000 0.992 286 V HN 0.474 nan 8.190 nan 0.000 0.480 287 V N 4.794 124.703 119.914 -0.007 0.000 2.406 287 V HA 0.246 4.366 4.120 0.000 0.000 0.272 287 V C 0.347 176.412 176.094 -0.049 0.000 1.043 287 V CA -0.478 61.799 62.300 -0.038 0.000 0.915 287 V CB 1.056 32.860 31.823 -0.032 0.000 0.988 287 V HN 0.869 nan 8.190 nan 0.000 0.466 288 E N 5.350 125.426 120.200 -0.208 0.000 2.001 288 E HA 0.368 4.718 4.350 0.000 0.000 0.279 288 E C -0.247 176.163 176.600 -0.317 0.000 1.045 288 E CA -0.225 55.864 56.400 -0.519 0.000 0.833 288 E CB 1.105 30.450 29.700 -0.591 0.000 1.077 288 E HN 0.724 nan 8.360 nan 0.000 0.397 289 I N 0.161 120.639 120.570 -0.153 0.000 2.664 289 I HA 0.553 4.723 4.170 0.000 0.000 0.308 289 I C -2.358 173.719 176.117 -0.067 0.000 0.984 289 I CA -2.898 58.352 61.300 -0.084 0.000 1.213 289 I CB 0.815 38.786 38.000 -0.048 0.000 1.379 289 I HN 0.130 nan 8.210 nan 0.000 0.501 290 P HA 0.305 nan 4.420 nan 0.000 0.267 290 P C -1.059 176.247 177.300 0.009 0.000 1.205 290 P CA 0.128 63.212 63.100 -0.027 0.000 0.765 290 P CB 0.560 32.251 31.700 -0.015 0.000 0.828 291 L N 2.920 124.153 121.223 0.017 0.000 2.346 291 L HA 0.419 4.759 4.340 0.000 0.000 0.274 291 L C 0.871 177.762 176.870 0.035 0.000 1.007 291 L CA -1.144 53.716 54.840 0.032 0.000 0.818 291 L CB 1.569 43.645 42.059 0.028 0.000 1.284 291 L HN 0.380 nan 8.230 nan 0.000 0.424 292 N N 0.079 118.807 118.700 0.047 0.000 2.317 292 N HA 0.001 4.741 4.740 0.000 0.000 0.245 292 N C 0.290 175.824 175.510 0.040 0.000 1.294 292 N CA -0.325 52.751 53.050 0.043 0.000 0.924 292 N CB 0.429 38.947 38.487 0.052 0.000 1.186 292 N HN 0.453 nan 8.380 nan 0.000 0.495 293 D N -0.708 119.712 120.400 0.033 0.000 2.133 293 D HA -0.228 4.412 4.640 0.000 0.000 0.195 293 D C 1.413 177.734 176.300 0.034 0.000 0.997 293 D CA 1.553 55.571 54.000 0.031 0.000 0.840 293 D CB -0.192 40.621 40.800 0.022 0.000 0.947 293 D HN 0.850 nan 8.370 nan 0.000 0.452 294 E N 0.561 120.780 120.200 0.033 0.000 2.072 294 E HA -0.197 4.154 4.350 0.000 0.000 0.191 294 E C 1.682 178.305 176.600 0.039 0.000 0.985 294 E CA 0.981 57.398 56.400 0.029 0.000 0.801 294 E CB 0.066 29.783 29.700 0.028 0.000 0.750 294 E HN 0.313 nan 8.360 nan 0.000 0.452 295 E N 0.394 120.624 120.200 0.050 0.000 2.072 295 E HA -0.207 4.143 4.350 0.000 0.000 0.191 295 E C 2.315 178.968 176.600 0.088 0.000 0.985 295 E CA 1.195 57.629 56.400 0.056 0.000 0.801 295 E CB -0.051 29.679 29.700 0.049 0.000 0.750 295 E HN 0.336 nan 8.360 nan 0.000 0.452 296 Q N 0.434 120.282 119.800 0.078 0.000 2.061 296 Q HA -0.175 4.165 4.340 0.000 0.000 0.204 296 Q C 2.421 178.498 176.000 0.128 0.000 0.984 296 Q CA 1.756 57.623 55.803 0.106 0.000 0.846 296 Q CB -0.089 28.694 28.738 0.075 0.000 0.902 296 Q HN 0.118 nan 8.270 nan 0.000 0.421 297 S N 0.901 116.652 115.700 0.084 0.000 2.359 297 S HA -0.199 4.271 4.470 0.000 0.000 0.222 297 S C 1.764 176.418 174.600 0.090 0.000 1.038 297 S CA 1.521 59.763 58.200 0.070 0.000 1.051 297 S CB -0.217 63.001 63.200 0.029 0.000 0.944 297 S HN 0.298 nan 8.310 nan 0.000 0.433 298 K N 0.090 120.536 120.400 0.078 0.000 2.097 298 K HA -0.074 4.246 4.320 0.000 0.000 0.206 298 K C 1.888 178.561 176.600 0.123 0.000 1.049 298 K CA 1.351 57.688 56.287 0.084 0.000 0.933 298 K CB -0.303 32.217 32.500 0.033 0.000 0.717 298 K HN 0.310 nan 8.250 nan 0.000 0.442 299 F N 1.517 121.465 119.950 -0.005 0.000 2.146 299 F HA -0.126 4.401 4.527 0.001 0.000 0.298 299 F C 2.235 178.026 175.800 -0.015 0.000 1.096 299 F CA 1.204 59.179 58.000 -0.043 0.000 1.275 299 F CB -0.239 38.705 39.000 -0.094 0.000 1.008 299 F HN -0.032 nan 8.300 nan 0.000 0.480 300 A N -0.674 122.262 122.820 0.192 0.000 1.902 300 A HA -0.298 4.022 4.320 0.000 0.000 0.217 300 A C 2.003 179.595 177.584 0.012 0.000 1.181 300 A CA 2.090 54.187 52.037 0.100 0.000 0.623 300 A CB -1.398 17.682 19.000 0.133 0.000 0.818 300 A HN 0.661 nan 8.150 nan 0.000 0.443 301 H N -0.571 118.468 119.070 -0.052 0.000 2.389 301 H HA -0.053 4.503 4.556 -0.000 0.000 0.299 301 H C 2.350 177.607 175.328 -0.118 0.000 1.081 301 H CA 1.862 57.871 56.048 -0.065 0.000 1.345 301 H CB -0.170 29.568 29.762 -0.040 0.000 1.393 301 H HN 0.391 nan 8.280 nan 0.000 0.520 302 S N -0.661 114.915 115.700 -0.207 0.000 2.356 302 S HA -0.136 4.334 4.470 0.000 0.000 0.223 302 S C 2.386 176.766 174.600 -0.367 0.000 1.032 302 S CA 1.109 59.118 58.200 -0.319 0.000 1.005 302 S CB -0.755 62.246 63.200 -0.332 0.000 0.867 302 S HN 0.656 nan 8.310 nan 0.000 0.449 303 A N 1.455 124.022 122.820 -0.422 0.000 1.877 303 A HA -0.138 4.182 4.320 0.000 0.000 0.216 303 A C 2.108 179.559 177.584 -0.222 0.000 1.186 303 A CA 1.984 53.822 52.037 -0.332 0.000 0.620 303 A CB -0.762 18.060 19.000 -0.296 0.000 0.822 303 A HN 0.619 nan 8.150 nan 0.000 0.443 304 K N -0.933 119.350 120.400 -0.196 0.000 2.063 304 K HA -0.160 4.160 4.320 0.000 0.000 0.208 304 K C 2.016 178.495 176.600 -0.203 0.000 1.048 304 K CA 1.900 58.091 56.287 -0.161 0.000 0.928 304 K CB -0.366 32.060 32.500 -0.122 0.000 0.713 304 K HN 0.456 nan 8.250 nan 0.000 0.442 305 T N 1.836 116.213 114.554 -0.296 0.000 2.684 305 T HA -0.130 4.220 4.350 0.000 0.000 0.267 305 T C 1.793 176.375 174.700 -0.196 0.000 1.036 305 T CA 1.414 63.348 62.100 -0.276 0.000 1.148 305 T CB -0.117 68.536 68.868 -0.357 0.000 0.863 305 T HN 0.171 nan 8.240 nan 0.000 0.436 306 L N 0.269 121.373 121.223 -0.198 0.000 2.056 306 L HA -0.076 4.264 4.340 0.000 0.000 0.207 306 L C 2.662 179.427 176.870 -0.174 0.000 1.078 306 L CA 1.402 56.139 54.840 -0.171 0.000 0.749 306 L CB -0.396 41.562 42.059 -0.169 0.000 0.901 306 L HN 0.205 nan 8.230 nan 0.000 0.433 307 K N -0.328 119.970 120.400 -0.170 0.000 2.148 307 K HA -0.148 4.172 4.320 0.000 0.000 0.204 307 K C 1.656 178.177 176.600 -0.131 0.000 1.050 307 K CA 1.205 57.396 56.287 -0.160 0.000 0.942 307 K CB -0.098 32.327 32.500 -0.125 0.000 0.724 307 K HN 0.242 nan 8.250 nan 0.000 0.446 308 D N 1.106 121.435 120.400 -0.118 0.000 2.097 308 D HA -0.117 4.523 4.640 0.000 0.000 0.197 308 D C 1.862 178.109 176.300 -0.089 0.000 0.984 308 D CA 0.940 54.885 54.000 -0.092 0.000 0.826 308 D CB -0.170 40.578 40.800 -0.087 0.000 0.973 308 D HN 0.102 nan 8.370 nan 0.000 0.460 309 I N 0.575 121.083 120.570 -0.103 0.000 2.127 309 I HA -0.279 3.891 4.170 0.000 0.000 0.241 309 I C 2.485 178.545 176.117 -0.095 0.000 1.075 309 I CA 0.962 62.207 61.300 -0.092 0.000 1.334 309 I CB -0.081 37.858 38.000 -0.101 0.000 1.040 309 I HN 0.007 nan 8.210 nan 0.000 0.405 310 M N -0.195 119.326 119.600 -0.131 0.000 2.117 310 M HA -0.196 4.285 4.480 0.000 0.000 0.262 310 M C 2.575 178.816 176.300 -0.098 0.000 1.065 310 M CA 1.873 57.085 55.300 -0.146 0.000 1.114 310 M CB -0.928 31.508 32.600 -0.274 0.000 1.361 310 M HN 0.342 nan 8.290 nan 0.000 0.408 311 A N 0.350 123.115 122.820 -0.091 0.000 1.933 311 A HA -0.176 4.144 4.320 0.000 0.000 0.218 311 A C 1.987 179.550 177.584 -0.036 0.000 1.175 311 A CA 1.663 53.666 52.037 -0.055 0.000 0.628 311 A CB -0.666 18.304 19.000 -0.051 0.000 0.814 311 A HN 0.558 nan 8.150 nan 0.000 0.444 312 E N 0.161 120.337 120.200 -0.041 0.000 2.051 312 E HA -0.006 4.344 4.350 0.000 0.000 0.192 312 E C 1.426 178.015 176.600 -0.018 0.000 0.991 312 E CA 0.530 56.913 56.400 -0.028 0.000 0.799 312 E CB -0.339 29.342 29.700 -0.032 0.000 0.748 312 E HN 0.648 nan 8.360 nan 0.000 0.449 313 A N 0.000 122.807 122.820 -0.022 0.000 2.254 313 A HA 0.000 4.320 4.320 0.000 0.000 0.244 313 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 313 A CB 0.000 18.995 19.000 -0.009 0.000 0.831 313 A HN 0.000 nan 8.150 nan 0.000 0.486