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 3ld8_1_C DATA FIRST_RESID 1 DATA SEQUENCE QIQLQESGPG LVTPSQSLTL TcSVTGDSIT SYHWSWIRQF PGKKLEWMGY DATA SEQUENCE IYNSGGTDYN PSLKSRVSIT REISRNQLFL QLNSVTTEDT ATYYcARRDY DATA SEQUENCE GTYYFDYWGQ GTMVTVSSAT TTAPSVYPLA PXXXXXXXXX NTVTLGcLVK DATA SEQUENCE GYFPEPVTVS WNSGALTSGV HTFPSVLHSG LYSLSSSVTV PSSTWPSQTV DATA SEQUENCE TcNVAHPASS TKVDKKIVP 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.918 176.000 -0.137 0.000 1.003 1 Q CA 0.000 55.739 55.803 -0.107 0.000 1.022 1 Q CB 0.000 28.696 28.738 -0.069 0.000 1.108 2 I N 2.070 122.500 120.570 -0.234 0.000 2.692 2 I HA 0.025 4.195 4.170 0.000 0.000 0.284 2 I C -0.266 175.754 176.117 -0.162 0.000 1.159 2 I CA 1.028 62.187 61.300 -0.234 0.000 1.423 2 I CB 0.373 38.126 38.000 -0.412 0.000 1.380 2 I HN 0.378 nan 8.210 nan 0.000 0.580 3 Q N 6.703 126.448 119.800 -0.093 0.000 2.271 3 Q HA 0.444 4.784 4.340 0.000 0.000 0.268 3 Q C -1.747 174.228 176.000 -0.041 0.000 1.021 3 Q CA -0.852 54.920 55.803 -0.052 0.000 0.802 3 Q CB 2.266 30.976 28.738 -0.046 0.000 1.282 3 Q HN 0.448 nan 8.270 nan 0.000 0.431 4 L N 2.262 123.482 121.223 -0.006 0.000 2.333 4 L HA 0.440 4.780 4.340 0.000 0.000 0.280 4 L C -0.511 176.352 176.870 -0.012 0.000 1.004 4 L CA -0.068 54.757 54.840 -0.025 0.000 0.820 4 L CB 1.925 43.997 42.059 0.021 0.000 1.247 4 L HN 0.483 nan 8.230 nan 0.000 0.416 5 Q N 2.194 121.968 119.800 -0.043 0.000 2.337 5 Q HA 0.401 4.741 4.340 0.000 0.000 0.264 5 Q C -1.156 174.849 176.000 0.009 0.000 1.007 5 Q CA -0.674 55.124 55.803 -0.007 0.000 0.727 5 Q CB 2.004 30.736 28.738 -0.010 0.000 1.256 5 Q HN 0.484 nan 8.270 nan 0.000 0.467 6 E N 1.049 121.281 120.200 0.053 0.000 2.331 6 E HA 0.390 4.740 4.350 0.000 0.000 0.272 6 E C -0.746 175.912 176.600 0.095 0.000 1.036 6 E CA -0.100 56.382 56.400 0.136 0.000 0.864 6 E CB 1.148 30.973 29.700 0.207 0.000 1.035 6 E HN 0.493 nan 8.360 nan 0.000 0.408 7 S N 0.579 116.340 115.700 0.103 0.000 2.556 7 S HA 0.933 5.404 4.470 0.000 0.000 0.271 7 S C -0.243 174.376 174.600 0.031 0.000 1.135 7 S CA -0.605 57.624 58.200 0.049 0.000 0.858 7 S CB 2.050 65.273 63.200 0.038 0.000 1.114 7 S HN 0.821 nan 8.310 nan 0.000 0.468 8 G N 1.116 109.910 108.800 -0.011 0.000 2.352 8 G HA2 0.424 4.385 3.960 0.000 0.000 0.303 8 G HA3 0.424 4.385 3.960 0.000 0.000 0.303 8 G C -3.426 171.432 174.900 -0.070 0.000 1.593 8 G CA -0.809 44.263 45.100 -0.047 0.000 0.963 8 G HN 0.721 nan 8.290 nan 0.000 0.685 9 P HA 0.099 nan 4.420 nan 0.000 0.257 9 P C 1.146 178.395 177.300 -0.085 0.000 1.162 9 P CA 0.910 63.966 63.100 -0.073 0.000 0.762 9 P CB 0.674 32.331 31.700 -0.072 0.000 0.753 10 G N 2.459 111.215 108.800 -0.073 0.000 2.848 10 G HA2 0.137 4.097 3.960 0.000 0.000 0.208 10 G HA3 0.137 4.097 3.960 0.000 0.000 0.208 10 G C 0.093 174.957 174.900 -0.060 0.000 1.152 10 G CA 0.186 45.241 45.100 -0.075 0.000 0.789 10 G HN 0.495 nan 8.290 nan 0.000 0.531 11 L N 0.411 121.612 121.223 -0.038 0.000 2.436 11 L HA 0.725 5.065 4.340 0.000 0.000 0.268 11 L C -1.275 175.596 176.870 0.002 0.000 0.974 11 L CA -1.065 53.779 54.840 0.006 0.000 0.826 11 L CB 2.542 44.639 42.059 0.063 0.000 1.291 11 L HN -0.161 nan 8.230 nan 0.000 0.406 12 V N 2.350 122.271 119.914 0.013 0.000 2.686 12 V HA 0.556 4.676 4.120 0.000 0.000 0.306 12 V C -0.234 175.874 176.094 0.024 0.000 1.065 12 V CA -0.483 61.815 62.300 -0.004 0.000 0.894 12 V CB 2.399 34.196 31.823 -0.044 0.000 1.004 12 V HN 0.858 nan 8.190 nan 0.000 0.424 13 T N 2.886 117.449 114.554 0.016 0.000 2.869 13 T HA 0.471 4.822 4.350 0.000 0.000 0.295 13 T C -2.638 172.068 174.700 0.010 0.000 0.987 13 T CA -1.906 60.207 62.100 0.022 0.000 1.109 13 T CB 1.059 69.935 68.868 0.013 0.000 0.932 13 T HN 0.408 nan 8.240 nan 0.000 0.518 14 P HA 0.080 nan 4.420 nan 0.000 0.261 14 P C 0.558 177.858 177.300 -0.001 0.000 1.173 14 P CA 0.620 63.726 63.100 0.010 0.000 0.760 14 P CB 0.213 31.922 31.700 0.014 0.000 0.783 15 S N -0.961 114.735 115.700 -0.006 0.000 2.857 15 S HA -0.141 4.329 4.470 0.000 0.000 0.268 15 S C 0.391 174.978 174.600 -0.021 0.000 1.297 15 S CA 0.844 59.036 58.200 -0.013 0.000 1.280 15 S CB -1.086 62.108 63.200 -0.011 0.000 1.562 15 S HN 0.576 nan 8.310 nan 0.000 0.661 16 Q N 1.140 120.926 119.800 -0.024 0.000 2.195 16 Q HA 0.653 4.994 4.340 0.000 0.000 0.250 16 Q C 0.348 176.319 176.000 -0.048 0.000 0.988 16 Q CA -0.188 55.595 55.803 -0.034 0.000 0.911 16 Q CB 1.463 30.182 28.738 -0.031 0.000 1.258 16 Q HN 0.550 nan 8.270 nan 0.000 0.475 17 S N 0.072 115.735 115.700 -0.063 0.000 2.617 17 S HA 0.591 5.061 4.470 0.000 0.000 0.283 17 S C -0.284 174.251 174.600 -0.109 0.000 1.189 17 S CA -0.845 57.305 58.200 -0.084 0.000 1.036 17 S CB 0.960 64.106 63.200 -0.090 0.000 1.014 17 S HN 0.445 nan 8.310 nan 0.000 0.522 18 L N 1.654 122.791 121.223 -0.143 0.000 2.307 18 L HA 0.724 5.064 4.340 0.000 0.000 0.282 18 L C -0.597 176.131 176.870 -0.237 0.000 1.051 18 L CA 0.384 55.104 54.840 -0.201 0.000 0.804 18 L CB 1.369 43.272 42.059 -0.259 0.000 1.197 18 L HN 0.879 nan 8.230 nan 0.000 0.431 19 T N 6.170 120.582 114.554 -0.235 0.000 2.921 19 T HA 0.678 5.028 4.350 0.000 0.000 0.297 19 T C -0.737 173.825 174.700 -0.231 0.000 1.013 19 T CA -0.402 61.562 62.100 -0.228 0.000 0.990 19 T CB 1.156 69.928 68.868 -0.160 0.000 1.023 19 T HN 0.538 nan 8.240 nan 0.000 0.447 20 L N 1.661 122.719 121.223 -0.275 0.000 2.350 20 L HA 0.782 5.122 4.340 0.000 0.000 0.260 20 L C -0.278 176.593 176.870 0.002 0.000 1.015 20 L CA -0.985 53.730 54.840 -0.209 0.000 0.821 20 L CB 2.752 44.553 42.059 -0.431 0.000 1.370 20 L HN 0.553 nan 8.230 nan 0.000 0.416 21 T N -0.220 114.436 114.554 0.170 0.000 2.893 21 T HA 0.361 4.711 4.350 0.000 0.000 0.291 21 T C -1.386 173.464 174.700 0.250 0.000 1.028 21 T CA -0.400 61.843 62.100 0.238 0.000 0.995 21 T CB 1.988 70.998 68.868 0.235 0.000 1.051 21 T HN 0.613 nan 8.240 nan 0.000 0.470 22 c N 3.062 121.718 118.600 0.094 0.000 2.356 22 c HA 0.651 5.221 4.570 0.000 0.000 0.324 22 c C -0.123 173.833 174.090 -0.223 0.000 1.167 22 c CA -0.493 55.801 56.329 -0.060 0.000 1.420 22 c CB -0.869 41.486 42.510 -0.258 0.000 2.036 22 c HN 0.885 nan 8.230 nan 0.000 0.435 23 S N 4.507 120.111 115.700 -0.160 0.000 2.430 23 S HA 0.494 4.964 4.470 0.000 0.000 0.289 23 S C -0.197 174.281 174.600 -0.203 0.000 1.143 23 S CA -0.478 57.613 58.200 -0.182 0.000 1.067 23 S CB 1.109 64.251 63.200 -0.097 0.000 0.964 23 S HN 0.664 nan 8.310 nan 0.000 0.485 24 V N 3.912 123.658 119.914 -0.281 0.000 2.472 24 V HA 0.676 4.796 4.120 0.000 0.000 0.290 24 V C 0.457 176.451 176.094 -0.167 0.000 1.037 24 V CA -0.606 61.529 62.300 -0.275 0.000 0.908 24 V CB 1.514 33.033 31.823 -0.507 0.000 0.985 24 V HN 0.999 nan 8.190 nan 0.000 0.454 25 T N 0.496 114.983 114.554 -0.112 0.000 2.893 25 T HA 0.740 5.090 4.350 0.000 0.000 0.293 25 T C 0.602 175.265 174.700 -0.061 0.000 1.027 25 T CA 0.186 62.242 62.100 -0.073 0.000 0.988 25 T CB 1.863 70.696 68.868 -0.059 0.000 1.043 25 T HN 1.536 nan 8.240 nan 0.000 0.461 26 G N 1.842 110.617 108.800 -0.042 0.000 2.399 26 G HA2 -0.129 3.832 3.960 0.000 0.000 0.216 26 G HA3 -0.129 3.832 3.960 0.000 0.000 0.216 26 G C -0.369 174.521 174.900 -0.016 0.000 1.096 26 G CA 0.170 45.246 45.100 -0.040 0.000 0.650 26 G HN 0.892 nan 8.290 nan 0.000 0.512 27 D N 0.013 120.413 120.400 -0.000 0.000 2.645 27 D HA 0.581 5.221 4.640 0.000 0.000 0.228 27 D C -0.470 175.924 176.300 0.158 0.000 1.148 27 D CA 0.145 54.193 54.000 0.080 0.000 0.860 27 D CB 1.848 42.619 40.800 -0.048 0.000 1.548 27 D HN 0.173 nan 8.370 nan 0.000 0.460 28 S N 0.613 116.463 115.700 0.249 0.000 2.531 28 S HA 0.122 4.592 4.470 0.000 0.000 0.279 28 S C 1.843 176.665 174.600 0.370 0.000 1.305 28 S CA -0.535 57.793 58.200 0.213 0.000 1.058 28 S CB 0.072 63.361 63.200 0.147 0.000 0.899 28 S HN 0.427 nan 8.310 nan 0.000 0.493 29 I N 3.091 123.792 120.570 0.218 0.000 2.830 29 I HA 0.029 4.199 4.170 0.000 0.000 0.263 29 I C 1.709 178.093 176.117 0.445 0.000 1.230 29 I CA 1.137 62.644 61.300 0.345 0.000 1.480 29 I CB -0.906 36.985 38.000 -0.181 0.000 1.095 29 I HN 0.678 nan 8.210 nan 0.000 0.455 30 T N -3.055 111.633 114.554 0.224 0.000 3.272 30 T HA 0.270 4.620 4.350 0.000 0.000 0.250 30 T C 1.058 175.770 174.700 0.019 0.000 1.082 30 T CA 0.186 62.367 62.100 0.135 0.000 0.968 30 T CB -0.087 68.819 68.868 0.062 0.000 1.015 30 T HN 0.322 nan 8.240 nan 0.000 0.563 31 S N -0.363 115.352 115.700 0.026 0.000 2.666 31 S HA 0.401 4.871 4.470 0.000 0.000 0.239 31 S C -0.856 173.287 174.600 -0.762 0.000 1.031 31 S CA -0.547 57.425 58.200 -0.379 0.000 1.015 31 S CB 0.289 63.255 63.200 -0.390 0.000 0.981 31 S HN 0.626 nan 8.310 nan 0.000 0.547 32 Y N 0.065 120.245 120.300 -0.200 0.000 2.655 32 Y HA 0.499 5.049 4.550 0.000 0.000 0.336 32 Y C -0.019 175.507 175.900 -0.624 0.000 1.154 32 Y CA -1.471 56.316 58.100 -0.522 0.000 1.055 32 Y CB 0.778 38.841 38.460 -0.661 0.000 1.295 32 Y HN 0.047 nan 8.280 nan 0.000 0.465 33 H N -1.037 117.780 119.070 -0.422 0.000 2.496 33 H HA 0.488 5.044 4.556 0.000 0.000 0.342 33 H C -1.434 173.399 175.328 -0.826 0.000 1.170 33 H CA -0.784 54.998 56.048 -0.444 0.000 1.274 33 H CB 1.294 30.801 29.762 -0.425 0.000 1.538 33 H HN 0.546 nan 8.280 nan 0.000 0.542 34 W N -0.083 121.287 121.300 0.118 0.000 3.031 34 W HA 0.557 5.217 4.660 0.000 0.000 0.337 34 W C -0.562 176.044 176.519 0.144 0.000 1.187 34 W CA -0.725 56.649 57.345 0.048 0.000 1.166 34 W CB 2.003 31.427 29.460 -0.060 0.000 1.437 34 W HN 0.430 nan 8.180 nan 0.000 0.551 35 S N 0.491 116.290 115.700 0.166 0.000 2.541 35 S HA 0.634 5.104 4.470 0.000 0.000 0.271 35 S C -2.111 172.283 174.600 -0.345 0.000 1.133 35 S CA -0.647 57.577 58.200 0.040 0.000 0.876 35 S CB 0.624 63.915 63.200 0.152 0.000 1.105 35 S HN 0.421 nan 8.310 nan 0.000 0.470 36 W N 3.251 124.430 121.300 -0.202 0.000 2.469 36 W HA 0.758 5.418 4.660 0.000 0.000 0.320 36 W C -0.407 175.934 176.519 -0.297 0.000 1.086 36 W CA -0.476 56.760 57.345 -0.182 0.000 1.211 36 W CB 1.250 30.654 29.460 -0.093 0.000 1.298 36 W HN 0.471 nan 8.180 nan 0.000 0.525 37 I N 3.870 124.448 120.570 0.013 0.000 2.607 37 I HA 0.429 4.600 4.170 0.000 0.000 0.290 37 I C -0.443 175.691 176.117 0.028 0.000 1.129 37 I CA -1.354 59.926 61.300 -0.034 0.000 1.042 37 I CB 2.025 39.963 38.000 -0.103 0.000 1.242 37 I HN 0.393 nan 8.210 nan 0.000 0.421 38 R N 4.519 124.898 120.500 -0.201 0.000 2.778 38 R HA 0.661 5.001 4.340 0.000 0.000 0.277 38 R C -1.157 174.888 176.300 -0.426 0.000 0.977 38 R CA -0.893 54.915 56.100 -0.486 0.000 0.950 38 R CB 2.282 31.896 30.300 -1.142 0.000 1.165 38 R HN 0.638 nan 8.270 nan 0.000 0.474 39 Q N 2.777 122.376 119.800 -0.336 0.000 2.333 39 Q HA 0.306 4.647 4.340 0.000 0.000 0.268 39 Q C -1.519 174.325 176.000 -0.259 0.000 1.007 39 Q CA -0.727 54.962 55.803 -0.191 0.000 0.810 39 Q CB 1.033 29.845 28.738 0.124 0.000 1.264 39 Q HN 0.535 nan 8.270 nan 0.000 0.452 40 F N 3.635 123.594 119.950 0.015 0.000 2.378 40 F HA 0.421 4.949 4.527 0.002 0.000 0.319 40 F C -1.754 174.061 175.800 0.024 0.000 1.155 40 F CA -2.307 55.699 58.000 0.011 0.000 1.157 40 F CB 0.097 39.107 39.000 0.016 0.000 1.252 40 F HN 0.504 nan 8.300 nan 0.000 0.550 41 P HA 0.200 nan 4.420 nan 0.000 0.267 41 P C -0.309 177.066 177.300 0.125 0.000 1.209 41 P CA 0.464 63.648 63.100 0.141 0.000 0.763 41 P CB 0.281 32.052 31.700 0.119 0.000 0.816 42 G N 2.796 111.651 108.800 0.093 0.000 2.738 42 G HA2 -0.200 3.761 3.960 0.000 0.000 0.262 42 G HA3 -0.200 3.761 3.960 0.000 0.000 0.262 42 G C -0.332 174.629 174.900 0.101 0.000 1.032 42 G CA -0.836 44.310 45.100 0.077 0.000 1.278 42 G HN 0.425 nan 8.290 nan 0.000 0.537 43 K N 1.302 121.753 120.400 0.084 0.000 2.255 43 K HA -0.105 4.215 4.320 0.000 0.000 0.245 43 K C 0.727 177.385 176.600 0.096 0.000 1.352 43 K CA 1.202 57.537 56.287 0.080 0.000 1.315 43 K CB -0.051 32.474 32.500 0.042 0.000 0.732 43 K HN 0.703 nan 8.250 nan 0.000 0.526 44 K N 2.411 122.896 120.400 0.142 0.000 2.498 44 K HA 0.451 4.771 4.320 0.000 0.000 0.254 44 K C -0.475 176.217 176.600 0.154 0.000 0.933 44 K CA -0.753 55.635 56.287 0.169 0.000 0.806 44 K CB 1.684 34.325 32.500 0.235 0.000 1.301 44 K HN 0.223 nan 8.250 nan 0.000 0.432 45 L N 1.813 123.114 121.223 0.130 0.000 2.334 45 L HA 0.494 4.834 4.340 0.000 0.000 0.273 45 L C -0.385 176.564 176.870 0.132 0.000 1.013 45 L CA -0.585 54.315 54.840 0.099 0.000 0.816 45 L CB 1.839 43.977 42.059 0.132 0.000 1.278 45 L HN 0.649 nan 8.230 nan 0.000 0.431 46 E N 2.031 122.270 120.200 0.065 0.000 2.265 46 E HA 0.132 4.483 4.350 0.000 0.000 0.262 46 E C -1.703 174.977 176.600 0.134 0.000 0.889 46 E CA -0.734 55.746 56.400 0.134 0.000 0.789 46 E CB 1.432 31.218 29.700 0.142 0.000 1.221 46 E HN 0.501 nan 8.360 nan 0.000 0.414 47 W N 6.520 127.839 121.300 0.032 0.000 2.253 47 W HA 0.175 4.835 4.660 -0.000 0.000 0.322 47 W C 0.283 176.804 176.519 0.004 0.000 1.342 47 W CA 0.039 57.376 57.345 -0.012 0.000 1.218 47 W CB 0.897 30.362 29.460 0.009 0.000 1.205 47 W HN 0.720 nan 8.180 nan 0.000 0.551 48 M N 4.165 123.323 119.600 -0.736 0.000 2.552 48 M HA 0.310 4.790 4.480 0.000 0.000 0.264 48 M C 0.846 176.513 176.300 -1.054 0.000 1.159 48 M CA 1.292 56.205 55.300 -0.645 0.000 1.176 48 M CB 0.217 32.668 32.600 -0.248 0.000 1.327 48 M HN 0.614 nan 8.290 nan 0.000 0.481 49 G N -1.568 106.226 108.800 -1.676 0.000 2.321 49 G HA2 0.304 4.264 3.960 0.000 0.000 0.298 49 G HA3 0.304 4.264 3.960 0.000 0.000 0.298 49 G C -2.226 172.457 174.900 -0.361 0.000 1.385 49 G CA -0.860 43.571 45.100 -1.115 0.000 0.856 49 G HN -0.026 nan 8.290 nan 0.000 0.584 50 Y N -0.841 119.508 120.300 0.083 0.000 2.650 50 Y HA 0.844 5.394 4.550 0.001 0.000 0.331 50 Y C 0.163 176.034 175.900 -0.048 0.000 1.082 50 Y CA -1.542 56.580 58.100 0.036 0.000 1.171 50 Y CB 2.254 40.573 38.460 -0.235 0.000 1.326 50 Y HN 0.514 nan 8.280 nan 0.000 0.513 51 I N 2.326 122.988 120.570 0.153 0.000 2.588 51 I HA 0.229 4.399 4.170 0.000 0.000 0.278 51 I C -1.659 174.555 176.117 0.161 0.000 1.144 51 I CA -0.786 60.626 61.300 0.187 0.000 1.074 51 I CB -0.100 38.067 38.000 0.277 0.000 1.235 51 I HN 0.555 nan 8.210 nan 0.000 0.472 52 Y N 5.331 125.726 120.300 0.158 0.000 2.279 52 Y HA 0.030 4.580 4.550 0.001 0.000 0.350 52 Y C 2.012 178.111 175.900 0.332 0.000 1.288 52 Y CA 0.981 59.170 58.100 0.148 0.000 1.547 52 Y CB 0.455 38.849 38.460 -0.111 0.000 1.381 52 Y HN 0.647 nan 8.280 nan 0.000 0.630 53 N N -0.911 118.173 118.700 0.641 0.000 2.272 53 N HA -0.240 4.501 4.740 0.000 0.000 0.185 53 N C 1.598 177.249 175.510 0.234 0.000 1.014 53 N CA 1.086 54.329 53.050 0.320 0.000 0.870 53 N CB -0.307 38.234 38.487 0.091 0.000 0.975 53 N HN 0.579 nan 8.380 nan 0.000 0.433 54 S N -0.910 114.942 115.700 0.253 0.000 2.423 54 S HA 0.111 4.581 4.470 0.000 0.000 0.231 54 S C 1.802 176.494 174.600 0.153 0.000 1.014 54 S CA 0.941 59.236 58.200 0.158 0.000 0.965 54 S CB -0.529 62.740 63.200 0.116 0.000 0.785 54 S HN 0.731 nan 8.310 nan 0.000 0.495 55 G N 0.243 109.167 108.800 0.206 0.000 2.259 55 G HA2 -0.063 3.897 3.960 0.000 0.000 0.217 55 G HA3 -0.063 3.897 3.960 0.000 0.000 0.217 55 G C 0.478 175.490 174.900 0.187 0.000 1.001 55 G CA -0.065 45.142 45.100 0.179 0.000 0.627 55 G HN 1.115 nan 8.290 nan 0.000 0.501 56 G N 0.314 109.230 108.800 0.193 0.000 2.594 56 G HA2 0.622 4.582 3.960 0.000 0.000 0.243 56 G HA3 0.622 4.582 3.960 0.000 0.000 0.243 56 G C 0.359 175.428 174.900 0.282 0.000 1.229 56 G CA 1.525 46.734 45.100 0.182 0.000 0.843 56 G HN 1.564 nan 8.290 nan 0.000 0.578 57 T N -2.042 112.618 114.554 0.177 0.000 2.838 57 T HA 0.632 4.982 4.350 0.000 0.000 0.292 57 T C -1.681 173.001 174.700 -0.031 0.000 1.113 57 T CA -0.872 61.271 62.100 0.072 0.000 1.008 57 T CB 2.659 71.444 68.868 -0.138 0.000 1.259 57 T HN 0.492 nan 8.240 nan 0.000 0.520 58 D N -0.425 119.881 120.400 -0.157 0.000 2.977 58 D HA 0.512 5.152 4.640 0.000 0.000 0.220 58 D C -1.782 174.399 176.300 -0.198 0.000 1.267 58 D CA -0.318 53.644 54.000 -0.063 0.000 0.884 58 D CB 1.336 42.346 40.800 0.351 0.000 1.667 58 D HN 0.535 nan 8.370 nan 0.000 0.536 59 Y N 0.736 121.154 120.300 0.196 0.000 2.602 59 Y HA 0.423 4.973 4.550 0.000 0.000 0.330 59 Y C 0.986 176.950 175.900 0.107 0.000 1.114 59 Y CA -1.148 56.961 58.100 0.015 0.000 1.182 59 Y CB 0.723 39.178 38.460 -0.008 0.000 1.305 59 Y HN 0.271 nan 8.280 nan 0.000 0.502 60 N N 2.152 120.927 118.700 0.126 0.000 2.475 60 N HA 0.095 4.835 4.740 0.000 0.000 0.267 60 N C -2.111 173.528 175.510 0.214 0.000 1.169 60 N CA -1.496 51.711 53.050 0.262 0.000 0.947 60 N CB 1.287 39.853 38.487 0.132 0.000 1.061 60 N HN 0.289 nan 8.380 nan 0.000 0.466 61 P HA -0.206 nan 4.420 nan 0.000 0.217 61 P C 1.221 178.593 177.300 0.120 0.000 1.151 61 P CA 1.518 64.715 63.100 0.161 0.000 0.849 61 P CB 0.136 31.925 31.700 0.148 0.000 0.787 62 S N 0.833 116.605 115.700 0.120 0.000 2.537 62 S HA -0.166 4.304 4.470 0.000 0.000 0.214 62 S C 0.831 175.472 174.600 0.068 0.000 1.157 62 S CA 0.855 59.110 58.200 0.091 0.000 1.500 62 S CB -1.988 61.273 63.200 0.102 0.000 1.050 62 S HN 0.105 nan 8.310 nan 0.000 0.387 63 L N 0.855 122.114 121.223 0.059 0.000 2.565 63 L HA 0.541 4.881 4.340 0.000 0.000 0.275 63 L C 0.615 177.487 176.870 0.003 0.000 1.137 63 L CA 0.288 55.142 54.840 0.024 0.000 0.915 63 L CB -0.232 41.839 42.059 0.021 0.000 1.232 63 L HN 0.627 nan 8.230 nan 0.000 0.473 64 K N 1.281 121.679 120.400 -0.004 0.000 2.590 64 K HA 0.162 4.483 4.320 0.000 0.000 0.218 64 K C 1.288 177.856 176.600 -0.053 0.000 1.536 64 K CA 0.520 56.799 56.287 -0.013 0.000 1.013 64 K CB 0.635 33.184 32.500 0.082 0.000 1.265 64 K HN 0.709 nan 8.250 nan 0.000 0.603 65 S N 1.194 116.872 115.700 -0.036 0.000 2.377 65 S HA -0.029 4.441 4.470 0.000 0.000 0.223 65 S C 1.347 175.899 174.600 -0.079 0.000 1.030 65 S CA 0.747 58.924 58.200 -0.039 0.000 0.970 65 S CB -0.048 63.142 63.200 -0.016 0.000 0.830 65 S HN 0.296 nan 8.310 nan 0.000 0.473 66 R N 0.716 121.165 120.500 -0.085 0.000 2.313 66 R HA 0.323 4.663 4.340 0.000 0.000 0.199 66 R C -0.007 176.195 176.300 -0.164 0.000 0.958 66 R CA 0.060 56.099 56.100 -0.101 0.000 1.047 66 R CB -0.076 30.184 30.300 -0.067 0.000 0.955 66 R HN 0.186 nan 8.270 nan 0.000 0.481 67 V N 0.631 120.389 119.914 -0.259 0.000 2.680 67 V HA 0.647 4.767 4.120 0.000 0.000 0.309 67 V C -1.214 174.482 176.094 -0.664 0.000 1.052 67 V CA -0.556 61.505 62.300 -0.398 0.000 0.908 67 V CB 2.182 33.762 31.823 -0.405 0.000 1.001 67 V HN 0.319 nan 8.190 nan 0.000 0.431 68 S N 6.402 121.810 115.700 -0.486 0.000 2.543 68 S HA 0.710 5.180 4.470 0.000 0.000 0.271 68 S C -1.283 173.295 174.600 -0.037 0.000 1.148 68 S CA -0.698 57.308 58.200 -0.324 0.000 0.914 68 S CB 1.498 64.629 63.200 -0.115 0.000 1.096 68 S HN 0.634 nan 8.310 nan 0.000 0.471 69 I N 3.111 123.852 120.570 0.285 0.000 2.406 69 I HA 0.564 4.734 4.170 0.000 0.000 0.290 69 I C 0.047 176.341 176.117 0.295 0.000 0.999 69 I CA -0.334 61.149 61.300 0.306 0.000 1.124 69 I CB 2.311 40.581 38.000 0.451 0.000 1.289 69 I HN 0.977 nan 8.210 nan 0.000 0.441 70 T N 3.353 118.074 114.554 0.279 0.000 2.864 70 T HA 0.768 5.118 4.350 0.000 0.000 0.289 70 T C -0.639 174.253 174.700 0.321 0.000 1.082 70 T CA -1.057 61.212 62.100 0.281 0.000 1.009 70 T CB 2.370 71.384 68.868 0.243 0.000 1.234 70 T HN 0.723 nan 8.240 nan 0.000 0.526 71 R N -0.144 120.523 120.500 0.279 0.000 2.707 71 R HA 0.715 5.055 4.340 0.000 0.000 0.272 71 R C -1.900 174.539 176.300 0.232 0.000 1.011 71 R CA -0.804 55.399 56.100 0.172 0.000 0.893 71 R CB 1.860 32.198 30.300 0.063 0.000 1.233 71 R HN 0.609 nan 8.270 nan 0.000 0.464 72 E N 3.007 123.318 120.200 0.185 0.000 2.255 72 E HA 0.180 4.530 4.350 0.000 0.000 0.245 72 E C 0.798 177.433 176.600 0.058 0.000 0.909 72 E CA -0.711 55.800 56.400 0.186 0.000 0.747 72 E CB 0.885 30.770 29.700 0.309 0.000 1.215 72 E HN 0.710 nan 8.360 nan 0.000 0.424 73 I N 1.410 122.008 120.570 0.045 0.000 2.361 73 I HA -0.168 4.002 4.170 0.000 0.000 0.251 73 I C 1.521 177.643 176.117 0.009 0.000 1.133 73 I CA 1.687 62.996 61.300 0.016 0.000 1.413 73 I CB -0.154 37.865 38.000 0.031 0.000 1.073 73 I HN 0.367 nan 8.210 nan 0.000 0.424 74 S N 1.460 117.174 115.700 0.023 0.000 2.402 74 S HA -0.059 4.412 4.470 0.000 0.000 0.229 74 S C 2.074 176.680 174.600 0.009 0.000 1.021 74 S CA 0.620 58.830 58.200 0.017 0.000 0.974 74 S CB -0.489 62.725 63.200 0.024 0.000 0.800 74 S HN 0.595 nan 8.310 nan 0.000 0.484 75 R N 0.801 121.309 120.500 0.013 0.000 2.290 75 R HA 0.251 4.591 4.340 0.000 0.000 0.197 75 R C -0.007 176.262 176.300 -0.050 0.000 0.913 75 R CA 0.385 56.485 56.100 0.001 0.000 1.040 75 R CB -0.350 29.977 30.300 0.044 0.000 0.992 75 R HN 0.480 nan 8.270 nan 0.000 0.500 76 N N 1.975 120.631 118.700 -0.073 0.000 2.726 76 N HA -0.170 4.570 4.740 0.000 0.000 0.253 76 N C -1.487 173.871 175.510 -0.253 0.000 1.059 76 N CA 0.701 53.665 53.050 -0.142 0.000 0.701 76 N CB -0.591 37.828 38.487 -0.113 0.000 0.899 76 N HN 0.342 nan 8.380 nan 0.000 0.548 77 Q N 0.004 119.615 119.800 -0.313 0.000 2.416 77 Q HA 0.609 4.950 4.340 0.000 0.000 0.281 77 Q C -0.853 174.729 176.000 -0.696 0.000 1.067 77 Q CA -1.060 54.431 55.803 -0.520 0.000 0.809 77 Q CB 1.620 30.019 28.738 -0.566 0.000 1.418 77 Q HN 0.067 nan 8.270 nan 0.000 0.411 78 L N 1.245 122.051 121.223 -0.695 0.000 2.330 78 L HA 0.635 4.975 4.340 0.000 0.000 0.271 78 L C -0.806 175.776 176.870 -0.479 0.000 1.013 78 L CA -0.375 54.206 54.840 -0.430 0.000 0.816 78 L CB 0.601 42.557 42.059 -0.171 0.000 1.287 78 L HN 0.601 nan 8.230 nan 0.000 0.435 79 F N 2.073 122.161 119.950 0.230 0.000 2.556 79 F HA 0.578 5.105 4.527 0.000 0.000 0.314 79 F C -0.254 175.497 175.800 -0.082 0.000 1.106 79 F CA -0.780 57.271 58.000 0.085 0.000 0.911 79 F CB 1.996 40.997 39.000 0.001 0.000 1.190 79 F HN 0.154 nan 8.300 nan 0.000 0.448 80 L N 3.175 124.213 121.223 -0.309 0.000 2.322 80 L HA 0.607 4.947 4.340 0.000 0.000 0.281 80 L C -0.932 175.697 176.870 -0.402 0.000 1.014 80 L CA -0.254 54.184 54.840 -0.671 0.000 0.815 80 L CB 1.706 42.774 42.059 -1.653 0.000 1.247 80 L HN 0.742 nan 8.230 nan 0.000 0.421 81 Q N 4.287 123.914 119.800 -0.289 0.000 2.323 81 Q HA 0.563 4.903 4.340 0.000 0.000 0.271 81 Q C -2.106 173.759 176.000 -0.226 0.000 1.048 81 Q CA -0.809 54.856 55.803 -0.231 0.000 0.792 81 Q CB 2.099 30.741 28.738 -0.160 0.000 1.280 81 Q HN 0.715 nan 8.270 nan 0.000 0.441 82 L N 4.732 125.832 121.223 -0.205 0.000 2.427 82 L HA 0.487 4.828 4.340 0.000 0.000 0.264 82 L C -1.255 175.543 176.870 -0.120 0.000 0.989 82 L CA -0.328 54.417 54.840 -0.158 0.000 0.865 82 L CB 1.284 43.262 42.059 -0.134 0.000 1.209 82 L HN 0.630 nan 8.230 nan 0.000 0.430 83 N N 1.961 120.599 118.700 -0.104 0.000 2.381 83 N HA 0.217 4.957 4.740 0.000 0.000 0.254 83 N C 0.433 175.911 175.510 -0.054 0.000 1.264 83 N CA 0.287 53.291 53.050 -0.078 0.000 0.942 83 N CB 0.812 39.256 38.487 -0.072 0.000 1.190 83 N HN 0.591 nan 8.380 nan 0.000 0.495 84 S N -1.618 114.057 115.700 -0.042 0.000 3.521 84 S HA -0.132 4.339 4.470 0.000 0.000 0.362 84 S C 0.401 174.991 174.600 -0.017 0.000 1.044 84 S CA 0.144 58.328 58.200 -0.027 0.000 1.091 84 S CB -1.836 61.351 63.200 -0.022 0.000 0.908 84 S HN 0.421 nan 8.310 nan 0.000 0.473 85 V N 1.428 121.330 119.914 -0.021 0.000 3.083 85 V HA 0.308 4.428 4.120 0.000 0.000 0.303 85 V C 1.175 177.276 176.094 0.011 0.000 1.151 85 V CA 1.032 63.329 62.300 -0.005 0.000 1.275 85 V CB 0.653 32.465 31.823 -0.018 0.000 0.950 85 V HN 0.836 nan 8.190 nan 0.000 0.506 86 T N -1.165 113.407 114.554 0.031 0.000 2.754 86 T HA 0.317 4.667 4.350 0.000 0.000 0.296 86 T C 0.910 175.641 174.700 0.053 0.000 1.205 86 T CA 0.047 62.166 62.100 0.033 0.000 1.009 86 T CB 1.434 70.316 68.868 0.024 0.000 1.368 86 T HN 0.788 nan 8.240 nan 0.000 0.509 87 T N -1.106 113.477 114.554 0.048 0.000 3.007 87 T HA -0.030 4.320 4.350 0.000 0.000 0.270 87 T C 1.271 176.009 174.700 0.064 0.000 1.107 87 T CA 0.966 63.103 62.100 0.062 0.000 1.118 87 T CB -0.471 68.427 68.868 0.051 0.000 0.889 87 T HN 0.644 nan 8.240 nan 0.000 0.506 88 E N 1.794 122.020 120.200 0.043 0.000 2.338 88 E HA -0.065 4.285 4.350 0.000 0.000 0.197 88 E C 1.083 177.749 176.600 0.111 0.000 1.007 88 E CA 0.717 57.125 56.400 0.013 0.000 0.849 88 E CB -0.203 29.487 29.700 -0.016 0.000 0.774 88 E HN 0.680 nan 8.360 nan 0.000 0.506 89 D N 0.809 121.309 120.400 0.167 0.000 2.328 89 D HA 0.007 4.648 4.640 0.000 0.000 0.221 89 D C -0.127 176.365 176.300 0.320 0.000 1.072 89 D CA 0.207 54.375 54.000 0.279 0.000 0.850 89 D CB 0.280 41.200 40.800 0.201 0.000 0.922 89 D HN -0.078 nan 8.370 nan 0.000 0.516 90 T N 1.605 116.311 114.554 0.253 0.000 2.738 90 T HA 0.485 4.835 4.350 0.000 0.000 0.293 90 T C 0.174 175.043 174.700 0.281 0.000 0.913 90 T CA -0.124 62.112 62.100 0.227 0.000 1.103 90 T CB 0.910 69.872 68.868 0.157 0.000 0.880 90 T HN 0.114 nan 8.240 nan 0.000 0.526 91 A N 3.268 126.251 122.820 0.270 0.000 2.536 91 A HA 0.734 5.054 4.320 0.000 0.000 0.293 91 A C -0.352 177.279 177.584 0.080 0.000 1.119 91 A CA -0.972 51.120 52.037 0.091 0.000 0.654 91 A CB 0.999 19.857 19.000 -0.236 0.000 1.291 91 A HN 0.485 nan 8.150 nan 0.000 0.439 92 T N 1.408 115.898 114.554 -0.106 0.000 2.771 92 T HA 0.540 4.890 4.350 0.000 0.000 0.291 92 T C -1.339 173.188 174.700 -0.288 0.000 0.954 92 T CA 0.549 62.565 62.100 -0.141 0.000 1.045 92 T CB -0.160 68.558 68.868 -0.249 0.000 0.917 92 T HN 0.306 nan 8.240 nan 0.000 0.484 93 Y N 2.736 122.898 120.300 -0.230 0.000 2.335 93 Y HA 0.450 5.000 4.550 0.000 0.000 0.339 93 Y C -0.134 175.737 175.900 -0.049 0.000 0.987 93 Y CA -1.107 56.957 58.100 -0.060 0.000 1.140 93 Y CB 0.476 38.968 38.460 0.053 0.000 1.173 93 Y HN 0.567 nan 8.280 nan 0.000 0.486 94 Y N 1.231 121.678 120.300 0.245 0.000 2.496 94 Y HA 0.556 5.106 4.550 0.000 0.000 0.331 94 Y C -0.078 175.752 175.900 -0.117 0.000 1.140 94 Y CA -1.148 57.039 58.100 0.145 0.000 1.166 94 Y CB 1.592 40.202 38.460 0.250 0.000 1.249 94 Y HN 0.595 nan 8.280 nan 0.000 0.479 95 c N 2.383 120.890 118.600 -0.155 0.000 2.396 95 c HA 0.951 5.521 4.570 0.000 0.000 0.321 95 c C -0.713 173.137 174.090 -0.401 0.000 1.233 95 c CA -0.317 55.608 56.329 -0.673 0.000 1.440 95 c CB -0.935 41.037 42.510 -0.897 0.000 2.110 95 c HN 0.893 nan 8.230 nan 0.000 0.473 96 A N 5.813 128.315 122.820 -0.529 0.000 2.454 96 A HA 0.862 5.182 4.320 0.000 0.000 0.302 96 A C -0.904 176.561 177.584 -0.200 0.000 1.079 96 A CA -0.663 51.055 52.037 -0.533 0.000 0.731 96 A CB 1.194 19.344 19.000 -1.416 0.000 1.299 96 A HN 0.964 nan 8.150 nan 0.000 0.413 97 R N 0.817 121.245 120.500 -0.120 0.000 2.368 97 R HA 0.532 4.872 4.340 0.000 0.000 0.302 97 R C -0.381 175.807 176.300 -0.187 0.000 1.002 97 R CA -0.494 55.405 56.100 -0.334 0.000 0.929 97 R CB 0.852 30.904 30.300 -0.413 0.000 1.073 97 R HN 0.781 nan 8.270 nan 0.000 0.464 98 R N 3.409 123.733 120.500 -0.293 0.000 2.409 98 R HA 0.116 4.456 4.340 0.000 0.000 0.313 98 R C -1.146 174.942 176.300 -0.352 0.000 0.953 98 R CA -0.666 55.291 56.100 -0.239 0.000 0.849 98 R CB 1.044 31.256 30.300 -0.146 0.000 1.171 98 R HN 0.581 nan 8.270 nan 0.000 0.458 99 D N 2.791 122.996 120.400 -0.326 0.000 2.443 99 D HA -0.099 4.541 4.640 0.000 0.000 0.239 99 D C -0.729 175.401 176.300 -0.282 0.000 1.136 99 D CA 0.234 54.131 54.000 -0.171 0.000 0.879 99 D CB 0.423 41.155 40.800 -0.113 0.000 1.195 99 D HN 0.383 nan 8.370 nan 0.000 0.443 100 Y N 2.228 122.264 120.300 -0.439 0.000 2.810 100 Y HA 0.206 4.756 4.550 0.000 0.000 0.332 100 Y C 1.513 177.230 175.900 -0.304 0.000 1.243 100 Y CA 1.307 59.096 58.100 -0.518 0.000 1.537 100 Y CB 0.198 38.348 38.460 -0.516 0.000 1.265 100 Y HN 0.616 nan 8.280 nan 0.000 0.572 101 G N 3.493 111.875 108.800 -0.697 0.000 2.160 101 G HA2 -0.234 3.726 3.960 0.000 0.000 0.251 101 G HA3 -0.234 3.726 3.960 0.000 0.000 0.251 101 G C 0.068 174.730 174.900 -0.398 0.000 1.008 101 G CA 0.547 45.311 45.100 -0.560 0.000 0.724 101 G HN 1.274 nan 8.290 nan 0.000 0.514 102 T N -3.144 111.082 114.554 -0.546 0.000 2.887 102 T HA 0.691 5.041 4.350 0.000 0.000 0.292 102 T C -0.208 174.007 174.700 -0.808 0.000 1.087 102 T CA -0.825 60.985 62.100 -0.483 0.000 1.009 102 T CB 1.832 70.338 68.868 -0.604 0.000 1.203 102 T HN 0.494 nan 8.240 nan 0.000 0.518 103 Y N 1.353 121.509 120.300 -0.239 0.000 2.617 103 Y HA 0.473 5.023 4.550 0.000 0.000 0.328 103 Y C -0.674 175.146 175.900 -0.133 0.000 0.946 103 Y CA -0.970 57.027 58.100 -0.171 0.000 1.241 103 Y CB 0.081 38.505 38.460 -0.059 0.000 1.226 103 Y HN 0.761 nan 8.280 nan 0.000 0.582 104 Y N -3.835 116.309 120.300 -0.261 0.000 2.713 104 Y HA 0.660 5.210 4.550 0.000 0.000 0.335 104 Y C -1.719 173.928 175.900 -0.421 0.000 1.222 104 Y CA -2.997 54.873 58.100 -0.383 0.000 1.061 104 Y CB 0.559 38.930 38.460 -0.149 0.000 1.314 104 Y HN -0.139 nan 8.280 nan 0.000 0.453 105 F N 2.211 122.253 119.950 0.155 0.000 2.391 105 F HA 0.323 4.850 4.527 0.000 0.000 0.359 105 F C 0.620 176.504 175.800 0.140 0.000 1.122 105 F CA -1.080 56.919 58.000 -0.002 0.000 1.120 105 F CB 1.058 39.955 39.000 -0.172 0.000 1.142 105 F HN 0.666 nan 8.300 nan 0.000 0.483 106 D N 0.555 121.032 120.400 0.129 0.000 2.355 106 D HA -0.014 4.626 4.640 0.000 0.000 0.206 106 D C -0.476 175.569 176.300 -0.426 0.000 1.010 106 D CA 0.653 54.604 54.000 -0.082 0.000 0.875 106 D CB -0.135 40.557 40.800 -0.179 0.000 0.966 106 D HN 0.319 nan 8.370 nan 0.000 0.512 107 Y N -0.952 119.467 120.300 0.198 0.000 2.396 107 Y HA 0.449 5.000 4.550 0.000 0.000 0.332 107 Y C -1.031 174.990 175.900 0.201 0.000 1.034 107 Y CA -1.368 56.863 58.100 0.218 0.000 1.057 107 Y CB 1.247 39.755 38.460 0.079 0.000 1.220 107 Y HN -0.208 nan 8.280 nan 0.000 0.440 108 W N 1.054 122.424 121.300 0.117 0.000 2.655 108 W HA 0.767 5.427 4.660 0.000 0.000 0.358 108 W C 0.497 177.064 176.519 0.079 0.000 1.100 108 W CA -1.170 56.196 57.345 0.034 0.000 1.195 108 W CB 1.040 30.441 29.460 -0.098 0.000 1.403 108 W HN 0.664 nan 8.180 nan 0.000 0.589 109 G N 0.133 109.138 108.800 0.342 0.000 2.537 109 G HA2 0.193 4.153 3.960 0.000 0.000 0.297 109 G HA3 0.193 4.153 3.960 0.000 0.000 0.297 109 G C 0.332 175.435 174.900 0.338 0.000 1.310 109 G CA -0.295 44.955 45.100 0.251 0.000 1.027 109 G HN 0.373 nan 8.290 nan 0.000 0.505 110 Q N -0.482 119.458 119.800 0.233 0.000 2.172 110 Q HA 0.148 4.488 4.340 0.000 0.000 0.200 110 Q C 1.333 177.497 176.000 0.272 0.000 0.964 110 Q CA 1.083 57.020 55.803 0.223 0.000 0.855 110 Q CB -0.320 28.487 28.738 0.115 0.000 0.918 110 Q HN 1.239 nan 8.270 nan 0.000 0.444 111 G N 0.725 109.618 108.800 0.155 0.000 3.019 111 G HA2 -0.177 3.783 3.960 0.000 0.000 0.686 111 G HA3 -0.177 3.783 3.960 0.000 0.000 0.686 111 G C -0.582 174.224 174.900 -0.156 0.000 1.056 111 G CA 0.104 45.061 45.100 -0.238 0.000 0.774 111 G HN 0.166 nan 8.290 nan 0.000 0.583 112 T N 3.224 117.722 114.554 -0.094 0.000 2.823 112 T HA 0.677 5.028 4.350 0.000 0.000 0.279 112 T C 0.928 175.615 174.700 -0.022 0.000 0.998 112 T CA -0.499 61.582 62.100 -0.033 0.000 0.994 112 T CB 0.779 69.657 68.868 0.017 0.000 0.960 112 T HN 0.623 nan 8.240 nan 0.000 0.448 113 M N 3.624 123.205 119.600 -0.032 0.000 2.241 113 M HA 0.499 4.979 4.480 0.000 0.000 0.335 113 M C -1.025 175.270 176.300 -0.008 0.000 1.122 113 M CA -0.403 54.892 55.300 -0.009 0.000 1.164 113 M CB 1.308 33.886 32.600 -0.037 0.000 1.459 113 M HN 0.354 nan 8.290 nan 0.000 0.461 114 V N 2.034 121.965 119.914 0.028 0.000 2.577 114 V HA 0.253 4.373 4.120 0.000 0.000 0.294 114 V C -0.740 175.368 176.094 0.023 0.000 1.052 114 V CA -0.765 61.520 62.300 -0.024 0.000 0.891 114 V CB 2.061 33.797 31.823 -0.145 0.000 1.017 114 V HN 0.858 nan 8.190 nan 0.000 0.436 115 T N 4.349 118.897 114.554 -0.008 0.000 2.749 115 T HA 0.497 4.848 4.350 0.000 0.000 0.287 115 T C -0.134 174.598 174.700 0.053 0.000 0.970 115 T CA -0.362 61.748 62.100 0.017 0.000 0.980 115 T CB 1.543 70.369 68.868 -0.071 0.000 0.924 115 T HN 0.329 nan 8.240 nan 0.000 0.456 116 V N 3.683 123.648 119.914 0.084 0.000 2.318 116 V HA 0.642 4.762 4.120 0.000 0.000 0.271 116 V C 0.273 176.439 176.094 0.119 0.000 1.030 116 V CA -0.243 62.107 62.300 0.084 0.000 0.844 116 V CB 0.678 32.543 31.823 0.070 0.000 1.015 116 V HN 0.943 nan 8.190 nan 0.000 0.460 117 S N 3.057 118.847 115.700 0.149 0.000 2.656 117 S HA 0.515 4.985 4.470 0.000 0.000 0.273 117 S C 0.782 175.451 174.600 0.115 0.000 1.168 117 S CA 0.044 58.348 58.200 0.172 0.000 0.817 117 S CB 2.340 65.760 63.200 0.367 0.000 1.146 117 S HN 0.480 nan 8.310 nan 0.000 0.475 118 S N 0.916 116.650 115.700 0.057 0.000 2.468 118 S HA 0.409 4.879 4.470 0.000 0.000 0.226 118 S C 1.045 175.628 174.600 -0.029 0.000 1.051 118 S CA 0.357 58.563 58.200 0.011 0.000 0.943 118 S CB -0.440 62.753 63.200 -0.013 0.000 0.810 118 S HN 1.084 nan 8.310 nan 0.000 0.509 119 A N 2.160 124.909 122.820 -0.118 0.000 2.644 119 A HA 0.218 4.538 4.320 0.000 0.000 0.230 119 A C 0.482 177.962 177.584 -0.175 0.000 1.080 119 A CA 0.487 52.343 52.037 -0.302 0.000 0.773 119 A CB -0.217 18.270 19.000 -0.856 0.000 1.007 119 A HN 0.333 nan 8.150 nan 0.000 0.512 120 T N 1.259 115.705 114.554 -0.180 0.000 2.902 120 T HA 0.534 4.884 4.350 0.000 0.000 0.283 120 T C 0.661 175.386 174.700 0.041 0.000 1.009 120 T CA 0.193 62.272 62.100 -0.035 0.000 1.051 120 T CB 1.021 69.871 68.868 -0.030 0.000 0.999 120 T HN 1.035 nan 8.240 nan 0.000 0.474 121 T N 0.650 115.302 114.554 0.164 0.000 2.908 121 T HA 0.254 4.604 4.350 0.000 0.000 0.325 121 T C -0.172 174.663 174.700 0.225 0.000 1.092 121 T CA -0.405 61.865 62.100 0.283 0.000 1.125 121 T CB 0.007 69.001 68.868 0.209 0.000 1.016 121 T HN 0.546 nan 8.240 nan 0.000 0.550 122 T N 1.887 116.634 114.554 0.321 0.000 3.050 122 T HA 0.618 4.968 4.350 0.000 0.000 0.310 122 T C 0.136 174.959 174.700 0.205 0.000 0.978 122 T CA -0.496 61.730 62.100 0.210 0.000 1.013 122 T CB 1.077 70.038 68.868 0.155 0.000 1.000 122 T HN 1.055 nan 8.240 nan 0.000 0.447 123 A N 5.479 128.386 122.820 0.145 0.000 2.445 123 A HA 0.624 4.944 4.320 0.000 0.000 0.242 123 A C -2.131 175.451 177.584 -0.003 0.000 1.075 123 A CA -0.934 51.155 52.037 0.087 0.000 0.777 123 A CB -0.147 18.900 19.000 0.078 0.000 1.013 123 A HN 0.516 nan 8.150 nan 0.000 0.493 124 P HA 0.350 nan 4.420 nan 0.000 0.287 124 P C -0.814 176.405 177.300 -0.136 0.000 1.270 124 P CA -0.455 62.587 63.100 -0.096 0.000 0.844 124 P CB 1.578 33.141 31.700 -0.227 0.000 1.068 125 S N 0.607 116.199 115.700 -0.181 0.000 2.442 125 S HA 0.379 4.849 4.470 0.000 0.000 0.297 125 S C 0.053 174.249 174.600 -0.672 0.000 1.131 125 S CA -0.595 57.382 58.200 -0.371 0.000 1.092 125 S CB 0.738 63.747 63.200 -0.318 0.000 0.998 125 S HN 0.197 nan 8.310 nan 0.000 0.478 126 V N 4.377 123.927 119.914 -0.605 0.000 2.427 126 V HA 0.458 4.578 4.120 0.000 0.000 0.286 126 V C -1.350 174.424 176.094 -0.534 0.000 1.034 126 V CA -0.575 61.423 62.300 -0.502 0.000 0.893 126 V CB 0.621 32.293 31.823 -0.252 0.000 0.982 126 V HN 0.801 nan 8.190 nan 0.000 0.452 127 Y N 4.390 124.695 120.300 0.008 0.000 2.327 127 Y HA 0.506 5.056 4.550 -0.000 0.000 0.325 127 Y C -2.354 173.569 175.900 0.038 0.000 0.999 127 Y CA -3.203 54.910 58.100 0.022 0.000 1.195 127 Y CB 1.271 39.745 38.460 0.024 0.000 1.132 127 Y HN 0.479 nan 8.280 nan 0.000 0.455 128 P HA 0.180 nan 4.420 nan 0.000 0.270 128 P C -0.765 176.632 177.300 0.162 0.000 1.227 128 P CA 0.065 63.261 63.100 0.159 0.000 0.788 128 P CB 0.786 32.577 31.700 0.151 0.000 0.926 129 L N 0.521 121.839 121.223 0.158 0.000 2.401 129 L HA 0.840 5.180 4.340 0.000 0.000 0.266 129 L C -0.231 176.691 176.870 0.086 0.000 0.991 129 L CA -0.587 54.320 54.840 0.113 0.000 0.818 129 L CB 2.132 44.248 42.059 0.094 0.000 1.321 129 L HN 0.466 nan 8.230 nan 0.000 0.413 130 A N 2.419 125.285 122.820 0.075 0.000 2.540 130 A HA 0.824 5.145 4.320 0.000 0.000 0.291 130 A C -2.794 174.845 177.584 0.091 0.000 1.083 130 A CA -0.839 51.245 52.037 0.079 0.000 0.650 130 A CB -0.016 19.148 19.000 0.275 0.000 1.292 130 A HN 0.562 nan 8.150 nan 0.000 0.435 142 T N 1.303 115.851 114.554 -0.011 0.000 3.011 142 T HA 0.412 4.762 4.350 0.000 0.000 0.303 142 T C -1.439 173.233 174.700 -0.047 0.000 0.997 142 T CA -0.293 61.792 62.100 -0.025 0.000 1.007 142 T CB 1.381 70.225 68.868 -0.040 0.000 1.017 142 T HN 0.087 nan 8.240 nan 0.000 0.443 143 V N 5.166 125.050 119.914 -0.050 0.000 2.775 143 V HA 0.651 4.771 4.120 0.000 0.000 0.299 143 V C -0.079 175.881 176.094 -0.224 0.000 1.062 143 V CA 0.464 62.697 62.300 -0.112 0.000 1.063 143 V CB 1.451 33.229 31.823 -0.075 0.000 0.994 143 V HN 1.063 nan 8.190 nan 0.000 0.483 144 T N 7.929 122.320 114.554 -0.273 0.000 2.840 144 T HA 0.621 4.972 4.350 0.000 0.000 0.287 144 T C -0.574 173.890 174.700 -0.394 0.000 0.991 144 T CA -0.241 61.677 62.100 -0.305 0.000 0.964 144 T CB 1.257 70.003 68.868 -0.205 0.000 0.954 144 T HN 0.432 nan 8.240 nan 0.000 0.438 145 L N 1.730 122.673 121.223 -0.467 0.000 2.585 145 L HA 1.035 5.375 4.340 0.000 0.000 0.260 145 L C 0.925 177.645 176.870 -0.250 0.000 1.085 145 L CA -0.447 54.136 54.840 -0.428 0.000 0.913 145 L CB 0.678 42.425 42.059 -0.520 0.000 1.638 145 L HN 0.901 nan 8.230 nan 0.000 0.531 146 G N -1.963 106.824 108.800 -0.023 0.000 2.361 146 G HA2 0.408 4.368 3.960 0.000 0.000 0.299 146 G HA3 0.408 4.368 3.960 0.000 0.000 0.299 146 G C -1.871 173.326 174.900 0.495 0.000 1.544 146 G CA -0.504 44.749 45.100 0.255 0.000 0.860 146 G HN 0.699 nan 8.290 nan 0.000 0.610 147 c N 0.156 119.084 118.600 0.548 0.000 2.604 147 c HA 0.974 5.544 4.570 0.000 0.000 0.416 147 c C -0.788 173.398 174.090 0.160 0.000 1.566 147 c CA -0.513 55.950 56.329 0.222 0.000 1.812 147 c CB 1.490 43.972 42.510 -0.046 0.000 2.028 147 c HN 1.011 nan 8.230 nan 0.000 0.489 148 L N 2.128 123.398 121.223 0.077 0.000 2.830 148 L HA 0.438 4.778 4.340 0.000 0.000 0.259 148 L C -1.601 175.270 176.870 0.002 0.000 0.943 148 L CA -0.075 54.815 54.840 0.085 0.000 0.997 148 L CB 1.165 43.312 42.059 0.146 0.000 1.427 148 L HN 0.465 nan 8.230 nan 0.000 0.456 149 V N 5.242 125.160 119.914 0.008 0.000 2.328 149 V HA 0.489 4.610 4.120 0.000 0.000 0.278 149 V C 0.221 176.369 176.094 0.089 0.000 1.021 149 V CA -0.519 61.750 62.300 -0.051 0.000 0.838 149 V CB 1.676 33.411 31.823 -0.147 0.000 0.999 149 V HN 0.696 nan 8.190 nan 0.000 0.447 150 K N 2.980 123.409 120.400 0.047 0.000 2.208 150 K HA 0.659 4.979 4.320 0.000 0.000 0.247 150 K C 0.611 177.304 176.600 0.155 0.000 0.953 150 K CA -0.068 56.306 56.287 0.145 0.000 0.837 150 K CB 1.740 34.342 32.500 0.170 0.000 1.131 150 K HN 0.969 nan 8.250 nan 0.000 0.431 151 G N 3.373 112.263 108.800 0.151 0.000 2.325 151 G HA2 -0.259 3.701 3.960 0.000 0.000 0.274 151 G HA3 -0.259 3.701 3.960 0.000 0.000 0.274 151 G C -0.892 174.096 174.900 0.147 0.000 0.921 151 G CA 1.133 46.291 45.100 0.098 0.000 1.340 151 G HN 0.593 nan 8.290 nan 0.000 0.447 152 Y N -0.750 119.571 120.300 0.035 0.000 2.634 152 Y HA 0.897 5.447 4.550 0.002 0.000 0.340 152 Y C -0.713 175.338 175.900 0.250 0.000 1.058 152 Y CA -3.181 54.910 58.100 -0.013 0.000 1.081 152 Y CB 1.511 39.783 38.460 -0.314 0.000 1.295 152 Y HN 0.805 nan 8.280 nan 0.000 0.487 153 F N 2.390 122.484 119.950 0.240 0.000 2.686 153 F HA 0.585 5.112 4.527 -0.000 0.000 0.315 153 F C -3.184 172.865 175.800 0.415 0.000 1.088 153 F CA -1.717 56.456 58.000 0.288 0.000 1.034 153 F CB 1.898 40.939 39.000 0.067 0.000 1.280 153 F HN 0.485 nan 8.300 nan 0.000 0.463 154 P HA 0.271 nan 4.420 nan 0.000 0.321 154 P C -0.942 176.375 177.300 0.028 0.000 1.304 154 P CA -0.224 62.488 63.100 -0.646 0.000 0.759 154 P CB 1.177 32.346 31.700 -0.884 0.000 1.385 155 E N 0.296 120.419 120.200 -0.129 0.000 2.390 155 E HA 0.238 4.588 4.350 0.000 0.000 0.261 155 E C -1.786 174.805 176.600 -0.015 0.000 1.076 155 E CA -0.767 55.599 56.400 -0.057 0.000 0.905 155 E CB -0.048 29.471 29.700 -0.301 0.000 0.984 155 E HN 0.433 nan 8.360 nan 0.000 0.427 156 P HA 0.363 nan 4.420 nan 0.000 0.296 156 P C -1.026 176.341 177.300 0.112 0.000 1.287 156 P CA -0.611 62.538 63.100 0.083 0.000 0.995 156 P CB 1.611 33.310 31.700 -0.001 0.000 1.423 157 V N -3.422 116.503 119.914 0.018 0.000 3.019 157 V HA 0.965 5.086 4.120 0.000 0.000 0.317 157 V C -0.329 175.718 176.094 -0.079 0.000 1.094 157 V CA -0.747 61.490 62.300 -0.105 0.000 1.000 157 V CB 1.180 32.711 31.823 -0.487 0.000 1.060 157 V HN 0.862 nan 8.190 nan 0.000 0.443 158 T N -0.183 114.320 114.554 -0.085 0.000 2.952 158 T HA 0.776 5.126 4.350 0.000 0.000 0.305 158 T C -0.699 173.950 174.700 -0.086 0.000 1.064 158 T CA -0.181 61.883 62.100 -0.061 0.000 1.008 158 T CB 1.246 70.089 68.868 -0.042 0.000 1.078 158 T HN 2.106 nan 8.240 nan 0.000 0.459 159 V N 0.018 119.889 119.914 -0.072 0.000 3.040 159 V HA 1.030 5.150 4.120 0.000 0.000 0.312 159 V C -0.640 175.399 176.094 -0.092 0.000 1.115 159 V CA -0.424 61.798 62.300 -0.129 0.000 0.998 159 V CB 1.718 33.449 31.823 -0.152 0.000 1.042 159 V HN 1.644 nan 8.190 nan 0.000 0.433 160 S N 1.845 117.427 115.700 -0.197 0.000 2.547 160 S HA 0.765 5.235 4.470 0.000 0.000 0.270 160 S C -1.909 172.546 174.600 -0.242 0.000 1.150 160 S CA -0.707 57.453 58.200 -0.067 0.000 0.850 160 S CB 1.360 64.554 63.200 -0.010 0.000 1.118 160 S HN 1.015 nan 8.310 nan 0.000 0.461 161 W N 1.397 122.702 121.300 0.009 0.000 2.475 161 W HA 0.593 5.253 4.660 -0.000 0.000 0.317 161 W C 0.045 176.572 176.519 0.015 0.000 1.046 161 W CA -0.344 57.008 57.345 0.012 0.000 1.215 161 W CB 0.531 29.997 29.460 0.010 0.000 1.335 161 W HN 0.845 nan 8.180 nan 0.000 0.471 162 N N 2.357 121.160 118.700 0.170 0.000 2.725 162 N HA -0.245 4.496 4.740 0.000 0.000 0.251 162 N C 0.099 175.655 175.510 0.078 0.000 1.031 162 N CA 1.507 54.626 53.050 0.116 0.000 0.720 162 N CB -1.566 37.005 38.487 0.139 0.000 0.930 162 N HN 0.567 nan 8.380 nan 0.000 0.543 163 S N -2.051 113.674 115.700 0.042 0.000 3.251 163 S HA -0.207 4.263 4.470 0.000 0.000 0.633 163 S C 1.215 175.847 174.600 0.052 0.000 2.788 163 S CA 0.747 58.963 58.200 0.027 0.000 3.086 163 S CB -1.057 62.158 63.200 0.024 0.000 0.327 163 S HN 0.904 nan 8.310 nan 0.000 1.718 164 G N 0.376 109.202 108.800 0.042 0.000 3.325 164 G HA2 0.437 4.398 3.960 0.000 0.000 0.242 164 G HA3 0.437 4.398 3.960 0.000 0.000 0.242 164 G C 0.737 175.671 174.900 0.057 0.000 1.120 164 G CA 0.871 46.001 45.100 0.050 0.000 1.778 164 G HN 1.003 nan 8.290 nan 0.000 0.610 165 A N 0.550 123.415 122.820 0.075 0.000 1.896 165 A HA 0.328 4.649 4.320 0.000 0.000 0.213 165 A C 1.372 178.999 177.584 0.072 0.000 1.306 165 A CA -0.001 52.078 52.037 0.070 0.000 0.626 165 A CB -0.175 18.871 19.000 0.076 0.000 0.994 165 A HN 0.330 nan 8.150 nan 0.000 0.475 166 L N 2.954 124.238 121.223 0.101 0.000 2.546 166 L HA -0.005 4.335 4.340 0.000 0.000 0.272 166 L C 1.868 178.772 176.870 0.056 0.000 1.327 166 L CA 0.017 54.901 54.840 0.072 0.000 1.199 166 L CB -0.887 41.221 42.059 0.083 0.000 1.401 166 L HN 0.754 nan 8.230 nan 0.000 0.440 167 T N -1.205 113.372 114.554 0.039 0.000 2.371 167 T HA -0.166 4.184 4.350 0.000 0.000 0.235 167 T C 1.224 175.936 174.700 0.019 0.000 1.379 167 T CA 0.965 63.084 62.100 0.031 0.000 1.284 167 T CB -0.210 68.670 68.868 0.020 0.000 0.867 167 T HN 0.453 nan 8.240 nan 0.000 0.390 168 S N 0.278 115.981 115.700 0.004 0.000 2.602 168 S HA 0.464 4.934 4.470 0.000 0.000 0.257 168 S C 1.855 176.435 174.600 -0.033 0.000 1.250 168 S CA 0.076 58.274 58.200 -0.003 0.000 0.986 168 S CB -0.413 62.783 63.200 -0.006 0.000 1.040 168 S HN 1.359 nan 8.310 nan 0.000 0.562 169 G N -0.828 107.946 108.800 -0.043 0.000 2.353 169 G HA2 -0.263 3.697 3.960 0.000 0.000 0.258 169 G HA3 -0.263 3.697 3.960 0.000 0.000 0.258 169 G C 0.255 175.058 174.900 -0.162 0.000 1.013 169 G CA 0.465 45.492 45.100 -0.121 0.000 0.622 169 G HN 0.904 nan 8.290 nan 0.000 0.535 170 V N 1.208 121.076 119.914 -0.077 0.000 2.686 170 V HA 0.669 4.789 4.120 0.000 0.000 0.295 170 V C 0.046 176.258 176.094 0.197 0.000 1.057 170 V CA -0.447 61.819 62.300 -0.056 0.000 1.012 170 V CB 1.194 33.016 31.823 -0.001 0.000 1.006 170 V HN 0.402 nan 8.190 nan 0.000 0.477 171 H N 3.521 122.544 119.070 -0.078 0.000 2.974 171 H HA 0.265 4.821 4.556 0.000 0.000 0.285 171 H C -0.755 174.451 175.328 -0.203 0.000 1.227 171 H CA -0.672 55.255 56.048 -0.202 0.000 1.569 171 H CB 1.323 30.930 29.762 -0.258 0.000 1.648 171 H HN 0.666 nan 8.280 nan 0.000 0.521 172 T N 4.062 118.578 114.554 -0.064 0.000 2.749 172 T HA 0.191 4.542 4.350 0.000 0.000 0.295 172 T C 0.232 174.849 174.700 -0.138 0.000 0.936 172 T CA -0.215 61.915 62.100 0.050 0.000 1.060 172 T CB 0.208 69.130 68.868 0.090 0.000 0.904 172 T HN 0.193 nan 8.240 nan 0.000 0.500 173 F N 3.192 123.198 119.950 0.093 0.000 2.370 173 F HA 0.414 4.941 4.527 0.000 0.000 0.324 173 F C -1.602 174.237 175.800 0.065 0.000 1.116 173 F CA -2.500 55.543 58.000 0.071 0.000 1.123 173 F CB 0.027 39.078 39.000 0.084 0.000 1.238 173 F HN 0.344 nan 8.300 nan 0.000 0.536 174 P HA 0.076 nan 4.420 nan 0.000 0.269 174 P C -0.774 176.629 177.300 0.172 0.000 1.215 174 P CA -0.352 62.832 63.100 0.140 0.000 0.780 174 P CB 0.596 32.363 31.700 0.112 0.000 0.898 175 S N 0.854 116.634 115.700 0.133 0.000 2.632 175 S HA 0.604 5.074 4.470 0.000 0.000 0.267 175 S C -0.109 174.591 174.600 0.167 0.000 1.276 175 S CA -0.569 57.732 58.200 0.168 0.000 0.998 175 S CB 0.500 63.782 63.200 0.136 0.000 0.953 175 S HN 0.327 nan 8.310 nan 0.000 0.547 176 V N 0.035 120.078 119.914 0.215 0.000 3.007 176 V HA 0.795 4.915 4.120 0.000 0.000 0.311 176 V C -0.474 175.766 176.094 0.242 0.000 1.120 176 V CA -1.207 61.218 62.300 0.208 0.000 0.980 176 V CB 1.002 32.915 31.823 0.149 0.000 1.033 176 V HN 1.188 nan 8.190 nan 0.000 0.429 177 L N 0.168 121.497 121.223 0.177 0.000 2.319 177 L HA 0.773 5.113 4.340 0.000 0.000 0.267 177 L C 0.168 177.059 176.870 0.036 0.000 1.011 177 L CA -0.568 54.280 54.840 0.014 0.000 0.818 177 L CB 2.156 44.074 42.059 -0.236 0.000 1.316 177 L HN 0.923 nan 8.230 nan 0.000 0.432 178 H N 1.025 120.048 119.070 -0.079 0.000 5.025 178 H HA 0.129 4.687 4.556 0.002 0.000 0.095 178 H C 1.608 176.898 175.328 -0.063 0.000 1.287 178 H CA 0.909 56.928 56.048 -0.047 0.000 0.619 178 H CB 0.534 30.281 29.762 -0.024 0.000 1.585 178 H HN 0.828 nan 8.280 nan 0.000 0.173 179 S N -0.436 115.421 115.700 0.263 0.000 2.547 179 S HA 0.129 4.599 4.470 0.000 0.000 0.235 179 S C 1.297 175.878 174.600 -0.032 0.000 0.980 179 S CA 1.066 59.336 58.200 0.117 0.000 0.941 179 S CB 0.183 63.479 63.200 0.160 0.000 0.763 179 S HN 0.886 nan 8.310 nan 0.000 0.532 180 G N 0.034 108.789 108.800 -0.075 0.000 2.363 180 G HA2 0.053 4.013 3.960 0.000 0.000 0.213 180 G HA3 0.053 4.013 3.960 0.000 0.000 0.213 180 G C -0.465 174.305 174.900 -0.217 0.000 1.028 180 G CA -0.435 44.569 45.100 -0.159 0.000 0.822 180 G HN 0.386 nan 8.290 nan 0.000 0.536 181 L N 0.293 121.399 121.223 -0.196 0.000 2.388 181 L HA 0.633 4.974 4.340 0.000 0.000 0.264 181 L C -0.314 176.366 176.870 -0.318 0.000 0.998 181 L CA -1.385 53.322 54.840 -0.223 0.000 0.817 181 L CB 1.700 43.707 42.059 -0.087 0.000 1.338 181 L HN 0.046 nan 8.230 nan 0.000 0.414 182 Y N 0.342 120.449 120.300 -0.321 0.000 2.307 182 Y HA 0.464 5.014 4.550 0.000 0.000 0.324 182 Y C 0.385 176.047 175.900 -0.395 0.000 1.238 182 Y CA -0.367 57.438 58.100 -0.492 0.000 1.280 182 Y CB 1.658 39.568 38.460 -0.917 0.000 1.248 182 Y HN 0.397 nan 8.280 nan 0.000 0.508 183 S N 2.383 118.177 115.700 0.157 0.000 2.603 183 S HA 0.656 5.127 4.470 0.000 0.000 0.274 183 S C -1.435 173.347 174.600 0.304 0.000 1.168 183 S CA -0.800 57.580 58.200 0.300 0.000 0.963 183 S CB 1.156 64.463 63.200 0.180 0.000 1.078 183 S HN 0.528 nan 8.310 nan 0.000 0.477 184 L N 0.258 121.675 121.223 0.323 0.000 2.161 184 L HA 1.094 5.434 4.340 0.000 0.000 0.248 184 L C -0.354 176.628 176.870 0.187 0.000 1.088 184 L CA -0.844 54.142 54.840 0.243 0.000 0.987 184 L CB 0.685 42.895 42.059 0.251 0.000 1.563 184 L HN 0.703 nan 8.230 nan 0.000 0.472 185 S N -1.798 114.033 115.700 0.218 0.000 2.567 185 S HA 0.765 5.235 4.470 0.000 0.000 0.270 185 S C -0.945 173.878 174.600 0.371 0.000 1.152 185 S CA -0.390 57.938 58.200 0.215 0.000 0.835 185 S CB 0.937 64.201 63.200 0.108 0.000 1.115 185 S HN 1.031 nan 8.310 nan 0.000 0.459 186 S N 0.062 115.993 115.700 0.385 0.000 2.600 186 S HA 0.841 5.311 4.470 0.000 0.000 0.300 186 S C -1.086 173.799 174.600 0.475 0.000 1.087 186 S CA -0.417 58.095 58.200 0.520 0.000 0.965 186 S CB 1.807 65.393 63.200 0.644 0.000 1.089 186 S HN 1.169 nan 8.310 nan 0.000 0.496 187 S N 2.700 118.614 115.700 0.356 0.000 2.461 187 S HA 0.389 4.860 4.470 0.000 0.000 0.216 187 S C -0.883 173.583 174.600 -0.224 0.000 1.201 187 S CA -0.478 57.778 58.200 0.094 0.000 1.171 187 S CB 0.534 63.898 63.200 0.273 0.000 1.169 187 S HN 0.741 nan 8.310 nan 0.000 0.456 188 V N 4.265 123.799 119.914 -0.634 0.000 2.785 188 V HA 0.794 4.914 4.120 0.000 0.000 0.300 188 V C -0.299 175.488 176.094 -0.512 0.000 1.062 188 V CA 0.441 62.292 62.300 -0.749 0.000 1.029 188 V CB 1.811 32.817 31.823 -1.361 0.000 1.024 188 V HN 0.802 nan 8.190 nan 0.000 0.477 189 T N 5.422 119.742 114.554 -0.390 0.000 3.011 189 T HA 0.566 4.917 4.350 0.000 0.000 0.303 189 T C -0.752 173.813 174.700 -0.225 0.000 0.997 189 T CA -0.170 61.752 62.100 -0.297 0.000 1.007 189 T CB 1.273 69.991 68.868 -0.249 0.000 1.017 189 T HN 1.062 nan 8.240 nan 0.000 0.443 190 V N 1.371 121.164 119.914 -0.201 0.000 3.074 190 V HA 0.868 4.988 4.120 0.000 0.000 0.314 190 V C -2.738 173.313 176.094 -0.072 0.000 1.117 190 V CA -3.240 58.988 62.300 -0.120 0.000 1.014 190 V CB 1.741 33.506 31.823 -0.096 0.000 1.057 190 V HN 0.560 nan 8.190 nan 0.000 0.438 191 P HA 0.006 nan 4.420 nan 0.000 0.261 191 P C 1.048 178.364 177.300 0.027 0.000 1.183 191 P CA 0.751 63.848 63.100 -0.004 0.000 0.761 191 P CB 1.160 32.864 31.700 0.007 0.000 0.785 192 S N 3.129 118.844 115.700 0.026 0.000 2.413 192 S HA -0.214 4.257 4.470 0.000 0.000 0.237 192 S C 1.807 176.469 174.600 0.104 0.000 1.044 192 S CA 2.204 60.442 58.200 0.064 0.000 1.024 192 S CB -0.590 62.638 63.200 0.045 0.000 0.829 192 S HN 0.714 nan 8.310 nan 0.000 0.475 193 S N 0.186 115.930 115.700 0.073 0.000 2.436 193 S HA -0.101 4.369 4.470 0.000 0.000 0.208 193 S C 1.659 176.318 174.600 0.099 0.000 1.063 193 S CA 1.582 59.824 58.200 0.070 0.000 1.120 193 S CB -1.690 61.537 63.200 0.044 0.000 1.053 193 S HN 0.473 nan 8.310 nan 0.000 0.407 194 T N 1.099 115.705 114.554 0.088 0.000 4.496 194 T HA 0.006 4.357 4.350 0.000 0.000 0.248 194 T C 0.362 175.175 174.700 0.189 0.000 0.797 194 T CA 0.391 62.553 62.100 0.102 0.000 1.100 194 T CB -1.408 67.503 68.868 0.072 0.000 1.356 194 T HN 0.597 nan 8.240 nan 0.000 0.727 195 W N 3.019 124.319 121.300 -0.000 0.000 3.185 195 W HA 0.300 4.961 4.660 0.001 0.000 0.269 195 W C -1.510 175.017 176.519 0.013 0.000 0.966 195 W CA 0.519 57.866 57.345 0.004 0.000 2.064 195 W CB -1.017 28.441 29.460 -0.002 0.000 1.203 195 W HN 0.149 nan 8.180 nan 0.000 0.555 196 P HA -0.156 nan 4.420 nan 0.000 0.217 196 P C 1.087 178.259 177.300 -0.213 0.000 1.148 196 P CA 2.410 65.144 63.100 -0.610 0.000 0.828 196 P CB -0.518 30.832 31.700 -0.583 0.000 0.783 197 S N -1.439 114.205 115.700 -0.092 0.000 2.815 197 S HA 0.352 4.822 4.470 0.000 0.000 0.254 197 S C 0.218 174.832 174.600 0.023 0.000 1.197 197 S CA -0.373 57.809 58.200 -0.029 0.000 1.216 197 S CB -0.613 62.579 63.200 -0.015 0.000 0.871 197 S HN 0.040 nan 8.310 nan 0.000 0.473 198 Q N 0.529 120.357 119.800 0.048 0.000 2.518 198 Q HA 0.301 4.641 4.340 0.000 0.000 0.254 198 Q C -0.981 175.097 176.000 0.130 0.000 0.962 198 Q CA -0.008 55.851 55.803 0.093 0.000 0.982 198 Q CB 1.647 30.459 28.738 0.124 0.000 1.516 198 Q HN 0.305 nan 8.270 nan 0.000 0.426 199 T N 1.818 116.437 114.554 0.109 0.000 2.834 199 T HA 0.506 4.856 4.350 0.000 0.000 0.298 199 T C -0.744 174.058 174.700 0.170 0.000 0.966 199 T CA 0.094 62.269 62.100 0.124 0.000 1.141 199 T CB -0.038 68.883 68.868 0.088 0.000 0.905 199 T HN 0.326 nan 8.240 nan 0.000 0.535 200 V N 6.371 126.418 119.914 0.220 0.000 2.454 200 V HA 0.309 4.429 4.120 0.000 0.000 0.267 200 V C 0.137 176.405 176.094 0.291 0.000 0.993 200 V CA -0.823 61.641 62.300 0.274 0.000 0.836 200 V CB 1.363 33.372 31.823 0.310 0.000 1.055 200 V HN 0.981 nan 8.190 nan 0.000 0.452 201 T N 2.774 117.461 114.554 0.223 0.000 2.824 201 T HA 0.345 4.695 4.350 0.000 0.000 0.280 201 T C -0.133 174.560 174.700 -0.012 0.000 0.995 201 T CA -0.303 61.863 62.100 0.110 0.000 1.009 201 T CB 1.475 70.372 68.868 0.049 0.000 0.955 201 T HN 0.758 nan 8.240 nan 0.000 0.452 202 c N 5.614 124.040 118.600 -0.290 0.000 2.255 202 c HA 0.522 5.092 4.570 0.000 0.000 0.326 202 c C -0.270 173.527 174.090 -0.489 0.000 1.258 202 c CA -1.128 54.699 56.329 -0.837 0.000 1.676 202 c CB -1.097 40.542 42.510 -1.452 0.000 2.314 202 c HN 0.763 nan 8.230 nan 0.000 0.509 203 N N 5.077 123.530 118.700 -0.411 0.000 2.439 203 N HA 0.394 5.135 4.740 0.000 0.000 0.249 203 N C -0.656 174.709 175.510 -0.241 0.000 1.003 203 N CA -0.158 52.745 53.050 -0.244 0.000 0.942 203 N CB 1.787 40.184 38.487 -0.151 0.000 1.115 203 N HN 0.600 nan 8.380 nan 0.000 0.505 204 V N 0.963 120.755 119.914 -0.203 0.000 2.483 204 V HA 0.794 4.914 4.120 0.000 0.000 0.295 204 V C 0.090 176.110 176.094 -0.122 0.000 1.035 204 V CA -0.799 61.393 62.300 -0.180 0.000 0.896 204 V CB 1.471 33.173 31.823 -0.201 0.000 0.986 204 V HN 0.774 nan 8.190 nan 0.000 0.447 205 A N 2.739 125.499 122.820 -0.101 0.000 2.435 205 A HA 0.822 5.142 4.320 0.000 0.000 0.304 205 A C -1.053 176.529 177.584 -0.004 0.000 1.064 205 A CA -0.474 51.532 52.037 -0.052 0.000 0.727 205 A CB 1.349 20.320 19.000 -0.049 0.000 1.284 205 A HN 1.040 nan 8.150 nan 0.000 0.415 206 H N 2.864 121.874 119.070 -0.100 0.000 2.562 206 H HA 0.329 4.885 4.556 0.000 0.000 0.230 206 H C -2.209 173.098 175.328 -0.035 0.000 1.415 206 H CA -1.128 54.870 56.048 -0.084 0.000 1.454 206 H CB 1.156 30.863 29.762 -0.092 0.000 1.716 206 H HN 0.362 nan 8.280 nan 0.000 0.538 207 P HA -0.280 nan 4.420 nan 0.000 0.218 207 P C 1.381 178.545 177.300 -0.227 0.000 1.152 207 P CA 1.932 64.938 63.100 -0.158 0.000 0.857 207 P CB 0.170 31.799 31.700 -0.118 0.000 0.787 208 A N 0.376 122.936 122.820 -0.434 0.000 2.084 208 A HA -0.153 4.167 4.320 0.000 0.000 0.221 208 A C 1.989 179.458 177.584 -0.192 0.000 1.161 208 A CA 2.278 54.101 52.037 -0.356 0.000 0.653 208 A CB -1.107 17.598 19.000 -0.493 0.000 0.802 208 A HN 0.480 nan 8.150 nan 0.000 0.457 209 S N -2.976 112.625 115.700 -0.164 0.000 3.031 209 S HA 0.333 4.803 4.470 0.000 0.000 0.253 209 S C 0.348 174.970 174.600 0.037 0.000 0.996 209 S CA 0.716 58.945 58.200 0.049 0.000 1.098 209 S CB -0.487 62.865 63.200 0.253 0.000 1.042 209 S HN 0.778 nan 8.310 nan 0.000 0.593 210 S N 1.180 116.869 115.700 -0.017 0.000 3.521 210 S HA -0.146 4.324 4.470 0.000 0.000 0.362 210 S C 0.308 174.915 174.600 0.011 0.000 1.044 210 S CA 1.214 59.408 58.200 -0.009 0.000 1.091 210 S CB -2.281 60.915 63.200 -0.006 0.000 0.908 210 S HN 0.816 nan 8.310 nan 0.000 0.473 211 T N 1.974 116.550 114.554 0.036 0.000 2.882 211 T HA 0.518 4.868 4.350 0.000 0.000 0.287 211 T C 0.532 175.234 174.700 0.003 0.000 0.992 211 T CA -0.523 61.597 62.100 0.034 0.000 1.076 211 T CB 1.165 70.075 68.868 0.071 0.000 0.961 211 T HN 0.261 nan 8.240 nan 0.000 0.490 212 K N 1.966 122.355 120.400 -0.019 0.000 3.429 212 K HA 0.254 4.575 4.320 0.000 0.000 0.166 212 K C -0.093 176.477 176.600 -0.050 0.000 1.079 212 K CA -0.290 55.975 56.287 -0.038 0.000 0.750 212 K CB 0.778 33.259 32.500 -0.031 0.000 0.883 212 K HN 0.537 nan 8.250 nan 0.000 0.549 213 V N -2.309 117.566 119.914 -0.065 0.000 3.385 213 V HA 0.456 4.576 4.120 0.000 0.000 0.301 213 V C -0.051 175.989 176.094 -0.091 0.000 1.082 213 V CA 0.093 62.350 62.300 -0.071 0.000 1.085 213 V CB 1.011 32.784 31.823 -0.083 0.000 1.152 213 V HN 0.227 nan 8.190 nan 0.000 0.465 214 D N 0.148 120.500 120.400 -0.080 0.000 2.592 214 D HA 0.606 5.246 4.640 0.000 0.000 0.263 214 D C -1.186 175.071 176.300 -0.073 0.000 1.132 214 D CA -0.560 53.387 54.000 -0.089 0.000 0.996 214 D CB 1.940 42.705 40.800 -0.057 0.000 1.442 214 D HN 0.550 nan 8.370 nan 0.000 0.486 215 K N 1.351 121.710 120.400 -0.068 0.000 2.664 215 K HA 0.136 4.456 4.320 0.000 0.000 0.298 215 K C -0.928 175.690 176.600 0.030 0.000 1.152 215 K CA -0.425 55.850 56.287 -0.019 0.000 1.038 215 K CB 2.076 34.557 32.500 -0.031 0.000 1.342 215 K HN 0.350 nan 8.250 nan 0.000 0.496 216 K N 3.052 123.492 120.400 0.067 0.000 2.237 216 K HA 0.321 4.641 4.320 0.000 0.000 0.270 216 K C -0.022 176.683 176.600 0.176 0.000 1.015 216 K CA -0.475 55.887 56.287 0.125 0.000 0.949 216 K CB 0.637 33.201 32.500 0.107 0.000 0.976 216 K HN 0.332 nan 8.250 nan 0.000 0.472 217 I N 5.677 126.410 120.570 0.272 0.000 2.312 217 I HA 0.140 4.310 4.170 0.000 0.000 0.290 217 I C -0.007 176.355 176.117 0.409 0.000 1.008 217 I CA -0.578 60.932 61.300 0.349 0.000 1.226 217 I CB 0.668 38.908 38.000 0.399 0.000 1.371 217 I HN 0.374 nan 8.210 nan 0.000 0.468 218 V N 5.463 125.542 119.914 0.275 0.000 2.715 218 V HA 0.724 4.844 4.120 0.000 0.000 0.310 218 V C -2.220 173.970 176.094 0.160 0.000 1.054 218 V CA -1.803 60.579 62.300 0.138 0.000 0.928 218 V CB 1.080 32.937 31.823 0.055 0.000 1.007 218 V HN 0.532 nan 8.190 nan 0.000 0.437 219 P HA 0.000 nan 4.420 nan 0.000 0.216 219 P CA 0.000 63.123 63.100 0.038 0.000 0.800 219 P CB 0.000 31.612 31.700 -0.146 0.000 0.726