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 3jse_1_M DATA FIRST_RESID 1 DATA SEQUENCE TTTVGITLKD AVIMATERRV TMENFIMHKN GKKLFQIDTY TGMTIAGLVG DATA SEQUENCE DAQVLVRYMK AELELYRLQR RVNMPIEAVA TLLSNMLNQV KYMPYMVQLL DATA SEQUENCE VGGIDTAPHV FSIDAAGGSV EDIYASTGSG SPFVYGVLES QYSEKMTVDE DATA SEQUENCE GVDLVIRAIS AAKQRDSASG GMIDVAVITR KDGYVQLPTD QIESRIRKLG DATA SEQUENCE LIL 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.746 174.700 0.077 0.000 1.109 1 T CA 0.000 62.141 62.100 0.068 0.000 1.349 1 T CB 0.000 68.907 68.868 0.065 0.000 0.612 2 T N 2.383 116.975 114.554 0.064 0.000 2.937 2 T HA 0.743 5.092 4.350 -0.000 0.000 0.297 2 T C -0.423 174.303 174.700 0.042 0.000 0.991 2 T CA -0.729 61.409 62.100 0.064 0.000 0.990 2 T CB 1.542 70.451 68.868 0.068 0.000 0.991 2 T HN 0.874 nan 8.240 nan 0.000 0.440 3 T N -0.103 114.474 114.554 0.039 0.000 2.906 3 T HA 0.862 5.212 4.350 -0.000 0.000 0.295 3 T C -1.056 173.644 174.700 0.000 0.000 1.061 3 T CA -0.819 61.295 62.100 0.025 0.000 1.000 3 T CB 1.966 70.860 68.868 0.043 0.000 1.103 3 T HN 0.509 nan 8.240 nan 0.000 0.486 4 V N 0.646 120.551 119.914 -0.015 0.000 3.049 4 V HA 0.928 5.048 4.120 -0.000 0.000 0.309 4 V C -0.449 175.630 176.094 -0.024 0.000 1.148 4 V CA -0.022 62.248 62.300 -0.050 0.000 0.990 4 V CB 2.062 33.831 31.823 -0.089 0.000 1.039 4 V HN 1.509 nan 8.190 nan 0.000 0.430 5 G N 5.401 114.187 108.800 -0.023 0.000 2.732 5 G HA2 0.710 4.670 3.960 -0.000 0.000 0.295 5 G HA3 0.710 4.670 3.960 -0.000 0.000 0.295 5 G C -1.248 173.658 174.900 0.010 0.000 1.456 5 G CA -0.385 44.720 45.100 0.008 0.000 1.050 5 G HN 1.290 nan 8.290 nan 0.000 0.525 6 I N -0.279 120.305 120.570 0.023 0.000 2.892 6 I HA 0.910 5.080 4.170 -0.000 0.000 0.306 6 I C -0.097 176.068 176.117 0.080 0.000 1.078 6 I CA -0.999 60.337 61.300 0.060 0.000 1.032 6 I CB 2.747 40.801 38.000 0.089 0.000 1.229 6 I HN 0.505 nan 8.210 nan 0.000 0.435 7 T N 2.306 116.929 114.554 0.115 0.000 2.918 7 T HA 0.796 5.146 4.350 -0.000 0.000 0.286 7 T C -0.446 174.348 174.700 0.157 0.000 1.026 7 T CA -0.628 61.528 62.100 0.093 0.000 1.031 7 T CB 1.991 70.879 68.868 0.033 0.000 1.046 7 T HN 0.682 nan 8.240 nan 0.000 0.479 8 L N 0.412 121.680 121.223 0.076 0.000 2.218 8 L HA 0.572 4.912 4.340 -0.000 0.000 0.243 8 L C 1.656 178.531 176.870 0.009 0.000 1.132 8 L CA -1.301 53.569 54.840 0.048 0.000 1.052 8 L CB 0.973 43.044 42.059 0.020 0.000 1.599 8 L HN 0.657 nan 8.230 nan 0.000 0.468 9 K N 0.190 120.585 120.400 -0.009 0.000 2.001 9 K HA -0.134 4.186 4.320 -0.000 0.000 0.214 9 K C 0.196 176.779 176.600 -0.028 0.000 1.050 9 K CA 2.076 58.352 56.287 -0.019 0.000 0.934 9 K CB 0.073 32.560 32.500 -0.022 0.000 0.718 9 K HN 0.513 nan 8.250 nan 0.000 0.443 10 D N -0.913 119.473 120.400 -0.023 0.000 2.837 10 D HA 0.292 4.932 4.640 -0.000 0.000 0.340 10 D C -1.256 175.033 176.300 -0.017 0.000 1.451 10 D CA 0.079 54.063 54.000 -0.028 0.000 0.798 10 D CB 1.193 41.979 40.800 -0.024 0.000 1.169 10 D HN 0.249 nan 8.370 nan 0.000 0.449 11 A N -0.020 122.793 122.820 -0.012 0.000 2.604 11 A HA 0.651 4.971 4.320 -0.000 0.000 0.295 11 A C -1.276 176.313 177.584 0.009 0.000 1.067 11 A CA -0.553 51.486 52.037 0.002 0.000 0.683 11 A CB 1.828 20.827 19.000 -0.001 0.000 1.281 11 A HN -0.042 nan 8.150 nan 0.000 0.407 12 V N 1.635 121.559 119.914 0.017 0.000 2.604 12 V HA 0.582 4.702 4.120 -0.000 0.000 0.305 12 V C -0.712 175.382 176.094 0.000 0.000 1.043 12 V CA -0.248 62.067 62.300 0.025 0.000 0.888 12 V CB 1.597 33.451 31.823 0.051 0.000 0.995 12 V HN 0.707 nan 8.190 nan 0.000 0.429 13 I N 5.084 125.655 120.570 0.002 0.000 2.465 13 I HA 0.575 4.745 4.170 -0.000 0.000 0.291 13 I C -0.399 175.706 176.117 -0.021 0.000 1.014 13 I CA -0.268 61.016 61.300 -0.027 0.000 1.093 13 I CB 1.862 39.850 38.000 -0.020 0.000 1.267 13 I HN 0.417 nan 8.210 nan 0.000 0.431 14 M N 5.351 124.925 119.600 -0.043 0.000 2.395 14 M HA 0.822 5.302 4.480 -0.000 0.000 0.307 14 M C -0.838 175.440 176.300 -0.037 0.000 1.091 14 M CA -0.551 54.737 55.300 -0.020 0.000 0.919 14 M CB 2.526 35.133 32.600 0.013 0.000 1.662 14 M HN 0.665 nan 8.290 nan 0.000 0.440 15 A N 1.398 124.203 122.820 -0.024 0.000 2.572 15 A HA 0.984 5.304 4.320 -0.000 0.000 0.295 15 A C -0.653 176.921 177.584 -0.016 0.000 1.072 15 A CA -0.572 51.447 52.037 -0.029 0.000 0.691 15 A CB 1.914 20.893 19.000 -0.036 0.000 1.291 15 A HN 0.841 nan 8.150 nan 0.000 0.404 16 T N -1.459 113.083 114.554 -0.020 0.000 2.787 16 T HA 0.759 5.109 4.350 -0.000 0.000 0.297 16 T C -0.552 174.141 174.700 -0.012 0.000 1.221 16 T CA -0.389 61.706 62.100 -0.008 0.000 1.006 16 T CB 1.485 70.348 68.868 -0.007 0.000 1.328 16 T HN 0.985 nan 8.240 nan 0.000 0.509 17 E N 0.222 120.422 120.200 -0.000 0.000 2.518 17 E HA 0.666 5.016 4.350 -0.000 0.000 0.248 17 E C 0.268 176.869 176.600 0.002 0.000 1.028 17 E CA -1.122 55.278 56.400 -0.000 0.000 0.922 17 E CB 0.844 30.549 29.700 0.008 0.000 1.299 17 E HN 0.513 nan 8.360 nan 0.000 0.457 18 R N -0.510 119.995 120.500 0.008 0.000 2.549 18 R HA 0.239 4.579 4.340 -0.000 0.000 0.344 18 R C -0.028 176.292 176.300 0.032 0.000 0.979 18 R CA -0.316 55.790 56.100 0.010 0.000 1.140 18 R CB 0.493 30.794 30.300 0.001 0.000 1.377 18 R HN 0.480 nan 8.270 nan 0.000 0.541 19 R N 1.308 121.831 120.500 0.038 0.000 2.441 19 R HA 0.312 4.652 4.340 -0.000 0.000 0.284 19 R C -0.820 175.518 176.300 0.063 0.000 1.070 19 R CA -0.062 56.069 56.100 0.052 0.000 1.047 19 R CB 0.994 31.320 30.300 0.045 0.000 1.016 19 R HN -0.231 nan 8.270 nan 0.000 0.477 20 V N 3.746 123.708 119.914 0.080 0.000 2.483 20 V HA 0.338 4.458 4.120 -0.000 0.000 0.297 20 V C -0.420 175.701 176.094 0.045 0.000 1.027 20 V CA -0.787 61.563 62.300 0.083 0.000 0.855 20 V CB 1.659 33.569 31.823 0.145 0.000 0.995 20 V HN 1.000 nan 8.190 nan 0.000 0.424 21 T N 2.131 116.705 114.554 0.032 0.000 2.824 21 T HA 0.571 4.921 4.350 -0.000 0.000 0.282 21 T C -0.328 174.368 174.700 -0.006 0.000 0.993 21 T CA -0.614 61.495 62.100 0.015 0.000 0.967 21 T CB 1.781 70.681 68.868 0.054 0.000 0.960 21 T HN 0.503 nan 8.240 nan 0.000 0.441 22 M N 3.395 122.958 119.600 -0.060 0.000 2.664 22 M HA 0.246 4.726 4.480 -0.000 0.000 0.332 22 M C 0.238 176.571 176.300 0.056 0.000 1.354 22 M CA 0.555 55.832 55.300 -0.038 0.000 1.399 22 M CB -1.167 31.351 32.600 -0.137 0.000 1.224 22 M HN 1.176 nan 8.290 nan 0.000 0.479 23 E N 1.947 122.183 120.200 0.060 0.000 2.880 23 E HA -0.350 4.000 4.350 -0.000 0.000 0.305 23 E C 0.357 177.013 176.600 0.094 0.000 1.377 23 E CA 2.279 58.725 56.400 0.076 0.000 1.484 23 E CB -0.707 29.044 29.700 0.086 0.000 1.884 23 E HN 0.930 nan 8.360 nan 0.000 0.555 24 N N 0.178 118.942 118.700 0.106 0.000 2.467 24 N HA 0.017 4.757 4.740 -0.000 0.000 0.184 24 N C 0.264 175.865 175.510 0.151 0.000 1.106 24 N CA 0.333 53.441 53.050 0.097 0.000 0.892 24 N CB 0.090 38.611 38.487 0.058 0.000 0.969 24 N HN 0.114 nan 8.380 nan 0.000 0.454 25 F N 2.399 122.346 119.950 -0.006 0.000 2.413 25 F HA 0.398 4.925 4.527 -0.000 0.000 0.359 25 F C -0.263 175.520 175.800 -0.028 0.000 1.122 25 F CA -2.459 55.530 58.000 -0.019 0.000 1.160 25 F CB 0.073 39.060 39.000 -0.023 0.000 1.146 25 F HN -0.059 nan 8.300 nan 0.000 0.514 26 I N 8.298 129.118 120.570 0.417 0.000 2.372 26 I HA -0.046 4.124 4.170 -0.000 0.000 0.298 26 I C 1.402 177.573 176.117 0.089 0.000 1.137 26 I CA -0.061 61.346 61.300 0.179 0.000 1.314 26 I CB 0.433 38.504 38.000 0.118 0.000 1.444 26 I HN 0.610 nan 8.210 nan 0.000 0.541 27 M N 4.198 123.671 119.600 -0.211 0.000 2.193 27 M HA 0.011 4.491 4.480 -0.000 0.000 0.265 27 M C 0.592 176.500 176.300 -0.653 0.000 1.071 27 M CA 1.557 56.508 55.300 -0.581 0.000 1.140 27 M CB -0.292 31.858 32.600 -0.749 0.000 1.369 27 M HN 0.490 nan 8.290 nan 0.000 0.423 28 H N -0.237 118.815 119.070 -0.031 0.000 2.759 28 H HA 0.290 4.846 4.556 -0.000 0.000 0.354 28 H C 0.047 175.380 175.328 0.008 0.000 1.074 28 H CA -0.319 55.724 56.048 -0.008 0.000 1.226 28 H CB 1.283 31.036 29.762 -0.016 0.000 1.648 28 H HN 0.060 nan 8.280 nan 0.000 0.529 29 K N 0.901 121.375 120.400 0.123 0.000 2.356 29 K HA 0.107 4.427 4.320 -0.000 0.000 0.195 29 K C 0.094 176.730 176.600 0.060 0.000 1.037 29 K CA 0.389 56.721 56.287 0.075 0.000 1.014 29 K CB 0.611 33.144 32.500 0.054 0.000 0.815 29 K HN 0.316 nan 8.250 nan 0.000 0.507 30 N N 1.437 120.176 118.700 0.065 0.000 2.723 30 N HA 0.115 4.855 4.740 -0.000 0.000 0.290 30 N C -0.402 175.113 175.510 0.008 0.000 1.882 30 N CA -0.112 52.954 53.050 0.027 0.000 0.851 30 N CB 1.483 39.979 38.487 0.014 0.000 1.234 30 N HN 0.096 nan 8.380 nan 0.000 0.491 31 G N 0.345 109.155 108.800 0.017 0.000 2.616 31 G HA2 0.202 4.161 3.960 -0.000 0.000 0.268 31 G HA3 0.202 4.161 3.960 -0.000 0.000 0.268 31 G C -0.200 174.688 174.900 -0.021 0.000 1.213 31 G CA -0.220 44.878 45.100 -0.004 0.000 0.926 31 G HN 0.154 nan 8.290 nan 0.000 0.523 32 K N -0.230 120.157 120.400 -0.022 0.000 2.323 32 K HA 0.371 4.691 4.320 -0.000 0.000 0.259 32 K C -0.012 176.518 176.600 -0.117 0.000 0.947 32 K CA -0.585 55.618 56.287 -0.140 0.000 0.819 32 K CB 1.072 33.433 32.500 -0.231 0.000 1.109 32 K HN 0.441 nan 8.250 nan 0.000 0.429 33 K N 3.067 123.366 120.400 -0.168 0.000 2.438 33 K HA 0.146 4.466 4.320 -0.000 0.000 0.206 33 K C -0.503 176.062 176.600 -0.058 0.000 1.081 33 K CA -0.330 55.960 56.287 0.006 0.000 1.053 33 K CB 0.620 33.147 32.500 0.045 0.000 0.908 33 K HN 0.248 nan 8.250 nan 0.000 0.556 34 L N 0.926 121.924 121.223 -0.374 0.000 2.349 34 L HA 0.543 4.883 4.340 -0.000 0.000 0.278 34 L C -1.587 174.978 176.870 -0.507 0.000 0.996 34 L CA -0.500 54.211 54.840 -0.215 0.000 0.825 34 L CB 0.719 42.721 42.059 -0.094 0.000 1.243 34 L HN -0.122 nan 8.230 nan 0.000 0.412 35 F N 2.445 122.445 119.950 0.082 0.000 2.578 35 F HA 0.472 4.998 4.527 -0.000 0.000 0.311 35 F C -0.139 175.616 175.800 -0.075 0.000 1.094 35 F CA -0.590 57.414 58.000 0.006 0.000 0.923 35 F CB 1.914 40.895 39.000 -0.031 0.000 1.230 35 F HN 0.464 nan 8.300 nan 0.000 0.450 36 Q N 3.424 123.104 119.800 -0.201 0.000 2.286 36 Q HA 0.447 4.787 4.340 -0.000 0.000 0.257 36 Q C 0.155 176.024 176.000 -0.218 0.000 0.941 36 Q CA -0.140 55.284 55.803 -0.632 0.000 0.912 36 Q CB 0.944 28.951 28.738 -1.217 0.000 1.192 36 Q HN 0.857 nan 8.270 nan 0.000 0.410 37 I N -0.692 119.791 120.570 -0.146 0.000 4.147 37 I HA 0.568 4.738 4.170 -0.000 0.000 0.329 37 I C -0.596 175.478 176.117 -0.071 0.000 1.424 37 I CA -0.373 60.881 61.300 -0.076 0.000 1.127 37 I CB 0.807 38.786 38.000 -0.034 0.000 1.128 37 I HN 0.398 nan 8.210 nan 0.000 0.417 38 D N -0.374 119.967 120.400 -0.099 0.000 2.808 38 D HA 0.160 4.800 4.640 -0.000 0.000 0.294 38 D C 0.671 176.901 176.300 -0.116 0.000 1.278 38 D CA 0.069 54.029 54.000 -0.066 0.000 0.756 38 D CB 1.517 42.315 40.800 -0.003 0.000 1.271 38 D HN -0.085 nan 8.370 nan 0.000 0.425 39 T N 0.031 114.492 114.554 -0.155 0.000 2.665 39 T HA -0.173 4.177 4.350 -0.000 0.000 0.268 39 T C 0.949 175.345 174.700 -0.507 0.000 1.035 39 T CA 1.655 63.516 62.100 -0.398 0.000 1.151 39 T CB -0.306 68.210 68.868 -0.586 0.000 0.862 39 T HN 0.410 nan 8.240 nan 0.000 0.438 40 Y N 1.030 121.385 120.300 0.092 0.000 2.713 40 Y HA 0.410 4.960 4.550 -0.000 0.000 0.269 40 Y C 0.187 176.176 175.900 0.148 0.000 1.106 40 Y CA -0.786 57.392 58.100 0.130 0.000 1.174 40 Y CB 0.185 38.706 38.460 0.102 0.000 1.186 40 Y HN -0.005 nan 8.280 nan 0.000 0.555 41 T N -0.088 114.589 114.554 0.205 0.000 2.886 41 T HA 0.728 5.078 4.350 -0.000 0.000 0.292 41 T C 0.158 174.974 174.700 0.194 0.000 1.012 41 T CA -0.821 61.393 62.100 0.190 0.000 0.982 41 T CB 1.915 70.849 68.868 0.110 0.000 1.018 41 T HN 0.363 nan 8.240 nan 0.000 0.451 42 G N 1.472 110.436 108.800 0.273 0.000 2.533 42 G HA2 0.760 4.720 3.960 -0.000 0.000 0.304 42 G HA3 0.760 4.720 3.960 -0.000 0.000 0.304 42 G C -1.475 173.554 174.900 0.215 0.000 1.263 42 G CA -0.750 44.543 45.100 0.322 0.000 0.964 42 G HN 0.702 nan 8.290 nan 0.000 0.479 43 M N 1.441 121.168 119.600 0.213 0.000 2.386 43 M HA 0.549 5.029 4.480 -0.000 0.000 0.293 43 M C -0.397 176.034 176.300 0.218 0.000 1.120 43 M CA -0.638 54.767 55.300 0.174 0.000 0.909 43 M CB 2.503 35.174 32.600 0.118 0.000 1.661 43 M HN 0.713 nan 8.290 nan 0.000 0.452 44 T N 2.987 117.639 114.554 0.164 0.000 2.885 44 T HA 0.790 5.140 4.350 -0.000 0.000 0.285 44 T C -0.529 174.254 174.700 0.138 0.000 1.019 44 T CA -0.813 61.382 62.100 0.158 0.000 1.010 44 T CB 1.153 70.082 68.868 0.102 0.000 1.022 44 T HN 0.676 nan 8.240 nan 0.000 0.466 45 I N 0.092 120.755 120.570 0.156 0.000 2.569 45 I HA 0.932 5.101 4.170 -0.000 0.000 0.296 45 I C -0.552 175.622 176.117 0.094 0.000 1.028 45 I CA -1.449 59.921 61.300 0.115 0.000 1.082 45 I CB 1.752 39.828 38.000 0.128 0.000 1.264 45 I HN 0.967 nan 8.210 nan 0.000 0.429 46 A N 3.785 126.648 122.820 0.072 0.000 2.515 46 A HA 1.015 5.335 4.320 -0.000 0.000 0.298 46 A C -0.056 177.563 177.584 0.057 0.000 1.059 46 A CA -0.089 51.987 52.037 0.066 0.000 0.698 46 A CB 1.257 20.297 19.000 0.067 0.000 1.289 46 A HN 1.984 nan 8.150 nan 0.000 0.404 47 G N -0.678 108.155 108.800 0.054 0.000 2.396 47 G HA2 0.370 4.330 3.960 -0.000 0.000 0.254 47 G HA3 0.370 4.330 3.960 -0.000 0.000 0.254 47 G C -0.729 174.198 174.900 0.045 0.000 1.248 47 G CA -0.326 44.804 45.100 0.049 0.000 1.033 47 G HN 1.997 nan 8.290 nan 0.000 0.502 48 L N 0.754 122.001 121.223 0.041 0.000 2.559 48 L HA 0.347 4.687 4.340 -0.000 0.000 0.274 48 L C 1.921 178.809 176.870 0.031 0.000 1.205 48 L CA 0.806 55.666 54.840 0.033 0.000 0.907 48 L CB 1.079 43.156 42.059 0.029 0.000 1.153 48 L HN 0.733 nan 8.230 nan 0.000 0.490 49 V N 5.329 125.258 119.914 0.027 0.000 2.407 49 V HA -0.194 3.926 4.120 -0.000 0.000 0.248 49 V C 2.133 178.227 176.094 0.001 0.000 1.055 49 V CA 2.081 64.395 62.300 0.022 0.000 1.049 49 V CB -1.293 30.546 31.823 0.027 0.000 0.662 49 V HN 1.063 nan 8.190 nan 0.000 0.455 50 G N -0.218 108.582 108.800 -0.000 0.000 2.421 50 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.216 50 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.216 50 G C 1.242 176.136 174.900 -0.010 0.000 1.171 50 G CA 1.067 46.158 45.100 -0.014 0.000 0.775 50 G HN 0.495 nan 8.290 nan 0.000 0.543 51 D N 1.008 121.425 120.400 0.028 0.000 2.117 51 D HA -0.030 4.610 4.640 -0.000 0.000 0.197 51 D C 2.836 179.153 176.300 0.028 0.000 0.987 51 D CA 1.220 55.286 54.000 0.110 0.000 0.829 51 D CB -0.549 40.360 40.800 0.181 0.000 0.961 51 D HN 0.292 nan 8.370 nan 0.000 0.460 52 A N 0.843 123.657 122.820 -0.011 0.000 1.865 52 A HA -0.271 4.049 4.320 -0.000 0.000 0.217 52 A C 2.146 179.630 177.584 -0.166 0.000 1.191 52 A CA 1.771 53.767 52.037 -0.068 0.000 0.623 52 A CB -0.738 18.253 19.000 -0.015 0.000 0.826 52 A HN 0.239 nan 8.150 nan 0.000 0.444 53 Q N -0.729 118.981 119.800 -0.149 0.000 2.079 53 Q HA -0.084 4.256 4.340 -0.000 0.000 0.200 53 Q C 2.179 178.018 176.000 -0.268 0.000 0.974 53 Q CA 1.417 57.088 55.803 -0.220 0.000 0.840 53 Q CB -0.335 28.322 28.738 -0.134 0.000 0.898 53 Q HN 0.479 nan 8.270 nan 0.000 0.430 54 V N 1.328 121.093 119.914 -0.248 0.000 2.255 54 V HA -0.295 3.825 4.120 -0.000 0.000 0.247 54 V C 2.213 177.933 176.094 -0.623 0.000 1.051 54 V CA 1.712 63.770 62.300 -0.403 0.000 1.018 54 V CB -0.523 31.104 31.823 -0.327 0.000 0.641 54 V HN 0.375 nan 8.190 nan 0.000 0.445 55 L N -0.604 120.314 121.223 -0.509 0.000 2.079 55 L HA -0.170 4.170 4.340 -0.000 0.000 0.210 55 L C 2.456 179.130 176.870 -0.326 0.000 1.081 55 L CA 1.121 55.673 54.840 -0.480 0.000 0.752 55 L CB -0.639 41.158 42.059 -0.437 0.000 0.896 55 L HN 0.219 nan 8.230 nan 0.000 0.433 56 V N -0.131 119.572 119.914 -0.352 0.000 2.332 56 V HA -0.291 3.829 4.120 -0.000 0.000 0.248 56 V C 2.622 178.557 176.094 -0.266 0.000 1.055 56 V CA 1.775 63.843 62.300 -0.386 0.000 1.038 56 V CB -0.614 30.752 31.823 -0.762 0.000 0.651 56 V HN 0.437 nan 8.190 nan 0.000 0.450 57 R N -1.276 119.079 120.500 -0.242 0.000 2.075 57 R HA -0.113 4.227 4.340 -0.000 0.000 0.232 57 R C 2.353 178.682 176.300 0.050 0.000 1.126 57 R CA 1.769 57.806 56.100 -0.105 0.000 0.963 57 R CB -0.479 29.769 30.300 -0.087 0.000 0.858 57 R HN 0.571 nan 8.270 nan 0.000 0.435 58 Y N 0.167 120.400 120.300 -0.110 0.000 2.114 58 Y HA -0.241 4.309 4.550 -0.000 0.000 0.284 58 Y C 2.671 178.514 175.900 -0.095 0.000 1.143 58 Y CA 0.227 58.273 58.100 -0.091 0.000 1.135 58 Y CB -0.115 38.285 38.460 -0.100 0.000 0.980 58 Y HN -0.015 nan 8.280 nan 0.000 0.499 59 M N 0.612 120.245 119.600 0.056 0.000 2.108 59 M HA -0.226 4.254 4.480 -0.000 0.000 0.261 59 M C 1.883 178.172 176.300 -0.019 0.000 1.066 59 M CA 1.586 56.879 55.300 -0.013 0.000 1.107 59 M CB -1.045 31.521 32.600 -0.058 0.000 1.356 59 M HN 0.203 nan 8.290 nan 0.000 0.406 60 K N -0.069 120.313 120.400 -0.031 0.000 2.032 60 K HA -0.127 4.193 4.320 -0.000 0.000 0.209 60 K C 2.124 178.720 176.600 -0.008 0.000 1.048 60 K CA 1.672 57.941 56.287 -0.030 0.000 0.927 60 K CB -0.294 32.181 32.500 -0.042 0.000 0.712 60 K HN 0.323 nan 8.250 nan 0.000 0.441 61 A N 1.496 124.322 122.820 0.010 0.000 1.845 61 A HA -0.224 4.096 4.320 -0.000 0.000 0.215 61 A C 2.127 179.716 177.584 0.009 0.000 1.195 61 A CA 1.916 53.959 52.037 0.011 0.000 0.616 61 A CB -0.544 18.467 19.000 0.019 0.000 0.832 61 A HN 0.313 nan 8.150 nan 0.000 0.443 62 E N 0.383 120.586 120.200 0.005 0.000 2.110 62 E HA -0.111 4.239 4.350 -0.000 0.000 0.193 62 E C 1.795 178.419 176.600 0.039 0.000 0.988 62 E CA 1.251 57.656 56.400 0.008 0.000 0.804 62 E CB -0.454 29.236 29.700 -0.017 0.000 0.745 62 E HN 0.571 nan 8.360 nan 0.000 0.458 63 L N 0.259 121.490 121.223 0.012 0.000 2.217 63 L HA -0.057 4.283 4.340 -0.000 0.000 0.211 63 L C 2.593 179.504 176.870 0.068 0.000 1.107 63 L CA 1.475 56.327 54.840 0.021 0.000 0.783 63 L CB -0.452 41.593 42.059 -0.023 0.000 0.919 63 L HN 0.310 nan 8.230 nan 0.000 0.442 64 E N 0.707 120.931 120.200 0.041 0.000 2.046 64 E HA -0.246 4.104 4.350 -0.000 0.000 0.190 64 E C 2.225 178.856 176.600 0.052 0.000 0.982 64 E CA 0.815 57.237 56.400 0.036 0.000 0.800 64 E CB 0.057 29.764 29.700 0.011 0.000 0.756 64 E HN 0.257 nan 8.360 nan 0.000 0.449 65 L N 0.477 121.731 121.223 0.052 0.000 2.046 65 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 65 L C 2.184 179.093 176.870 0.066 0.000 1.077 65 L CA 1.841 56.706 54.840 0.041 0.000 0.747 65 L CB -0.926 41.150 42.059 0.027 0.000 0.896 65 L HN 0.277 nan 8.230 nan 0.000 0.432 66 Y N 0.417 120.705 120.300 -0.019 0.000 2.181 66 Y HA -0.285 4.265 4.550 -0.000 0.000 0.288 66 Y C 2.919 178.815 175.900 -0.007 0.000 1.146 66 Y CA 2.310 60.401 58.100 -0.015 0.000 1.164 66 Y CB -0.183 38.268 38.460 -0.016 0.000 0.982 66 Y HN 0.258 nan 8.280 nan 0.000 0.515 67 R N 0.059 120.679 120.500 0.199 0.000 2.075 67 R HA -0.132 4.208 4.340 -0.000 0.000 0.232 67 R C 2.086 178.397 176.300 0.019 0.000 1.126 67 R CA 1.717 57.890 56.100 0.123 0.000 0.963 67 R CB -0.424 29.946 30.300 0.116 0.000 0.858 67 R HN 0.455 nan 8.270 nan 0.000 0.435 68 L N 0.364 121.590 121.223 0.005 0.000 2.093 68 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 68 L C 2.523 179.359 176.870 -0.058 0.000 1.085 68 L CA 1.482 56.310 54.840 -0.019 0.000 0.755 68 L CB -0.379 41.672 42.059 -0.012 0.000 0.904 68 L HN 0.318 nan 8.230 nan 0.000 0.435 69 Q N -0.532 119.206 119.800 -0.103 0.000 2.123 69 Q HA -0.129 4.211 4.340 -0.000 0.000 0.199 69 Q C 2.130 178.015 176.000 -0.191 0.000 0.966 69 Q CA 1.112 56.827 55.803 -0.147 0.000 0.845 69 Q CB 0.113 28.738 28.738 -0.187 0.000 0.907 69 Q HN 0.236 nan 8.270 nan 0.000 0.439 70 R N -0.273 120.067 120.500 -0.266 0.000 2.265 70 R HA 0.188 4.528 4.340 -0.000 0.000 0.194 70 R C 0.100 176.336 176.300 -0.107 0.000 0.931 70 R CA 0.144 56.092 56.100 -0.254 0.000 1.032 70 R CB 0.395 30.426 30.300 -0.448 0.000 0.980 70 R HN 0.062 nan 8.270 nan 0.000 0.497 71 R N -1.159 119.302 120.500 -0.065 0.000 3.946 71 R HA -0.153 4.187 4.340 -0.000 0.000 0.329 71 R C -0.503 175.812 176.300 0.024 0.000 1.209 71 R CA 1.103 57.196 56.100 -0.012 0.000 0.909 71 R CB -2.333 27.959 30.300 -0.013 0.000 1.355 71 R HN 0.226 nan 8.270 nan 0.000 0.539 72 V N -2.952 116.990 119.914 0.046 0.000 3.078 72 V HA 0.565 4.685 4.120 -0.000 0.000 0.311 72 V C -0.230 175.973 176.094 0.181 0.000 1.138 72 V CA -1.224 61.138 62.300 0.104 0.000 1.007 72 V CB 2.359 34.240 31.823 0.098 0.000 1.045 72 V HN 0.167 nan 8.190 nan 0.000 0.432 73 N N 2.388 121.199 118.700 0.186 0.000 2.518 73 N HA 0.405 5.145 4.740 -0.000 0.000 0.266 73 N C -0.073 175.549 175.510 0.187 0.000 1.196 73 N CA -0.208 52.962 53.050 0.200 0.000 0.947 73 N CB 0.825 39.438 38.487 0.210 0.000 1.098 73 N HN 0.933 nan 8.380 nan 0.000 0.450 74 M N 2.763 122.413 119.600 0.084 0.000 2.260 74 M HA 0.093 4.573 4.480 -0.000 0.000 0.348 74 M C -2.172 174.079 176.300 -0.081 0.000 1.342 74 M CA -0.949 54.223 55.300 -0.213 0.000 1.040 74 M CB 0.511 32.781 32.600 -0.549 0.000 1.810 74 M HN 0.328 nan 8.290 nan 0.000 0.453 75 P HA -0.051 nan 4.420 nan 0.000 0.267 75 P C 0.563 177.808 177.300 -0.092 0.000 1.200 75 P CA -0.268 62.808 63.100 -0.040 0.000 0.772 75 P CB 0.339 32.012 31.700 -0.044 0.000 0.855 76 I N 1.946 122.499 120.570 -0.028 0.000 2.163 76 I HA -0.212 3.958 4.170 -0.000 0.000 0.243 76 I C 2.075 178.037 176.117 -0.259 0.000 1.085 76 I CA 1.750 63.034 61.300 -0.027 0.000 1.347 76 I CB -1.397 36.715 38.000 0.187 0.000 1.044 76 I HN 0.560 nan 8.210 nan 0.000 0.408 77 E N 0.951 120.967 120.200 -0.305 0.000 2.130 77 E HA -0.235 4.115 4.350 -0.000 0.000 0.196 77 E C 2.289 178.623 176.600 -0.443 0.000 0.998 77 E CA 1.584 57.661 56.400 -0.537 0.000 0.806 77 E CB 0.038 29.606 29.700 -0.220 0.000 0.738 77 E HN 0.476 nan 8.360 nan 0.000 0.459 78 A N 0.214 122.863 122.820 -0.286 0.000 1.902 78 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 78 A C 2.392 179.801 177.584 -0.291 0.000 1.181 78 A CA 1.473 53.355 52.037 -0.258 0.000 0.623 78 A CB -0.653 18.199 19.000 -0.247 0.000 0.818 78 A HN 0.220 nan 8.150 nan 0.000 0.443 79 V N -0.095 119.641 119.914 -0.296 0.000 2.332 79 V HA -0.289 3.831 4.120 -0.000 0.000 0.248 79 V C 3.016 178.950 176.094 -0.267 0.000 1.055 79 V CA 2.067 64.217 62.300 -0.250 0.000 1.038 79 V CB -1.286 30.428 31.823 -0.181 0.000 0.651 79 V HN 0.625 nan 8.190 nan 0.000 0.450 80 A N -0.088 122.484 122.820 -0.413 0.000 1.898 80 A HA -0.176 4.144 4.320 -0.000 0.000 0.216 80 A C 2.389 179.794 177.584 -0.298 0.000 1.181 80 A CA 2.248 54.023 52.037 -0.437 0.000 0.620 80 A CB -0.890 17.555 19.000 -0.926 0.000 0.819 80 A HN 0.517 nan 8.150 nan 0.000 0.442 81 T N 0.186 114.565 114.554 -0.293 0.000 2.867 81 T HA -0.096 4.254 4.350 -0.000 0.000 0.268 81 T C 1.792 176.410 174.700 -0.135 0.000 1.057 81 T CA 1.311 63.301 62.100 -0.184 0.000 1.136 81 T CB -0.318 68.453 68.868 -0.162 0.000 0.874 81 T HN 0.284 nan 8.240 nan 0.000 0.466 82 L N 1.132 122.265 121.223 -0.151 0.000 1.994 82 L HA 0.055 4.395 4.340 -0.000 0.000 0.208 82 L C 2.201 179.014 176.870 -0.096 0.000 1.071 82 L CA 1.607 56.378 54.840 -0.115 0.000 0.745 82 L CB -0.848 41.131 42.059 -0.134 0.000 0.892 82 L HN 0.211 nan 8.230 nan 0.000 0.431 83 L N -1.258 119.897 121.223 -0.114 0.000 2.042 83 L HA -0.243 4.097 4.340 -0.000 0.000 0.210 83 L C 2.702 179.527 176.870 -0.075 0.000 1.076 83 L CA 1.522 56.302 54.840 -0.100 0.000 0.749 83 L CB -0.642 41.352 42.059 -0.108 0.000 0.893 83 L HN 0.374 nan 8.230 nan 0.000 0.432 84 S N -0.082 115.571 115.700 -0.078 0.000 2.353 84 S HA -0.197 4.273 4.470 -0.000 0.000 0.222 84 S C 1.823 176.401 174.600 -0.036 0.000 1.035 84 S CA 1.649 59.817 58.200 -0.053 0.000 1.025 84 S CB -0.204 62.958 63.200 -0.063 0.000 0.902 84 S HN 0.456 nan 8.310 nan 0.000 0.440 85 N N 0.935 119.611 118.700 -0.040 0.000 2.104 85 N HA -0.065 4.675 4.740 -0.000 0.000 0.190 85 N C 1.834 177.344 175.510 0.000 0.000 1.024 85 N CA 1.350 54.388 53.050 -0.021 0.000 0.853 85 N CB -0.450 38.022 38.487 -0.025 0.000 1.008 85 N HN 0.475 nan 8.380 nan 0.000 0.424 86 M N 0.017 119.616 119.600 -0.001 0.000 2.080 86 M HA -0.148 4.332 4.480 -0.000 0.000 0.260 86 M C 1.652 178.010 176.300 0.096 0.000 1.068 86 M CA 1.302 56.625 55.300 0.039 0.000 1.109 86 M CB -0.187 32.415 32.600 0.003 0.000 1.342 86 M HN 0.043 nan 8.290 nan 0.000 0.405 87 L N 0.084 121.343 121.223 0.059 0.000 2.131 87 L HA -0.095 4.245 4.340 -0.000 0.000 0.206 87 L C 2.158 179.069 176.870 0.069 0.000 1.087 87 L CA 1.504 56.416 54.840 0.119 0.000 0.767 87 L CB -1.203 40.889 42.059 0.055 0.000 0.917 87 L HN 0.397 nan 8.230 nan 0.000 0.441 88 N N -0.356 118.354 118.700 0.017 0.000 2.244 88 N HA -0.202 4.538 4.740 -0.000 0.000 0.183 88 N C 1.740 177.236 175.510 -0.023 0.000 1.016 88 N CA 0.897 53.932 53.050 -0.024 0.000 0.866 88 N CB 0.185 38.654 38.487 -0.030 0.000 0.980 88 N HN 0.472 nan 8.380 nan 0.000 0.430 89 Q N 0.040 119.849 119.800 0.015 0.000 2.181 89 Q HA -0.105 4.235 4.340 -0.000 0.000 0.205 89 Q C 1.326 177.342 176.000 0.027 0.000 0.980 89 Q CA 1.352 57.169 55.803 0.025 0.000 0.862 89 Q CB 0.161 28.925 28.738 0.043 0.000 0.905 89 Q HN 0.369 nan 8.270 nan 0.000 0.429 90 V N -1.715 118.220 119.914 0.035 0.000 2.933 90 V HA 0.158 4.278 4.120 -0.000 0.000 0.374 90 V C 1.111 177.183 176.094 -0.036 0.000 1.321 90 V CA -0.252 62.055 62.300 0.011 0.000 1.290 90 V CB -0.082 31.741 31.823 0.001 0.000 1.346 90 V HN 0.227 nan 8.190 nan 0.000 0.560 91 K N -0.201 120.131 120.400 -0.114 0.000 2.147 91 K HA -0.135 4.185 4.320 -0.000 0.000 0.205 91 K C 1.455 177.908 176.600 -0.245 0.000 1.049 91 K CA 1.980 58.129 56.287 -0.230 0.000 0.936 91 K CB -0.580 31.680 32.500 -0.399 0.000 0.722 91 K HN 0.563 nan 8.250 nan 0.000 0.446 92 Y N 0.274 120.571 120.300 -0.004 0.000 2.511 92 Y HA 0.222 4.772 4.550 -0.000 0.000 0.279 92 Y C 1.048 176.933 175.900 -0.025 0.000 1.157 92 Y CA -0.053 58.040 58.100 -0.011 0.000 1.300 92 Y CB 0.433 38.888 38.460 -0.008 0.000 1.052 92 Y HN -0.028 nan 8.280 nan 0.000 0.529 93 M N 1.468 121.105 119.600 0.062 0.000 3.287 93 M HA 0.237 4.717 4.480 -0.000 0.000 0.336 93 M C -2.735 173.504 176.300 -0.102 0.000 1.573 93 M CA -1.484 53.809 55.300 -0.011 0.000 0.609 93 M CB 1.136 33.726 32.600 -0.017 0.000 1.421 93 M HN -0.170 nan 8.290 nan 0.000 0.476 94 P HA 0.121 nan 4.420 nan 0.000 0.274 94 P C -1.199 176.005 177.300 -0.159 0.000 1.256 94 P CA -0.060 62.988 63.100 -0.087 0.000 0.795 94 P CB 0.552 32.242 31.700 -0.017 0.000 1.038 95 Y N 0.308 120.599 120.300 -0.015 0.000 2.436 95 Y HA 0.147 4.697 4.550 -0.000 0.000 0.336 95 Y C 1.420 177.310 175.900 -0.017 0.000 1.049 95 Y CA -0.053 58.034 58.100 -0.022 0.000 1.294 95 Y CB 0.126 38.567 38.460 -0.032 0.000 1.179 95 Y HN 0.034 nan 8.280 nan 0.000 0.520 96 M N 6.622 126.284 119.600 0.102 0.000 3.213 96 M HA 0.311 4.791 4.480 -0.000 0.000 0.275 96 M C -0.784 175.559 176.300 0.072 0.000 1.424 96 M CA -0.289 55.051 55.300 0.066 0.000 1.561 96 M CB -0.882 31.740 32.600 0.037 0.000 1.109 96 M HN 0.469 nan 8.290 nan 0.000 0.552 97 V N -0.052 119.908 119.914 0.078 0.000 3.188 97 V HA 0.603 4.723 4.120 -0.000 0.000 0.305 97 V C -1.356 174.767 176.094 0.048 0.000 1.232 97 V CA -0.904 61.432 62.300 0.059 0.000 1.043 97 V CB 2.580 34.433 31.823 0.050 0.000 1.068 97 V HN 0.650 nan 8.190 nan 0.000 0.439 98 Q N 1.690 121.518 119.800 0.046 0.000 2.321 98 Q HA 0.761 5.101 4.340 -0.000 0.000 0.270 98 Q C -1.589 174.440 176.000 0.048 0.000 1.032 98 Q CA -0.590 55.242 55.803 0.048 0.000 0.784 98 Q CB 2.448 31.221 28.738 0.057 0.000 1.264 98 Q HN 0.779 nan 8.270 nan 0.000 0.448 99 L N 3.051 124.301 121.223 0.045 0.000 2.346 99 L HA 0.614 4.954 4.340 -0.000 0.000 0.274 99 L C -0.823 176.090 176.870 0.072 0.000 1.007 99 L CA -0.863 54.006 54.840 0.048 0.000 0.818 99 L CB 1.590 43.659 42.059 0.017 0.000 1.284 99 L HN 0.389 nan 8.230 nan 0.000 0.424 100 L N 3.053 124.327 121.223 0.085 0.000 2.313 100 L HA 0.609 4.949 4.340 -0.000 0.000 0.283 100 L C -0.815 176.125 176.870 0.117 0.000 1.013 100 L CA -0.799 54.103 54.840 0.105 0.000 0.816 100 L CB 2.216 44.331 42.059 0.094 0.000 1.236 100 L HN 0.274 nan 8.230 nan 0.000 0.419 101 V N 2.147 122.151 119.914 0.149 0.000 2.448 101 V HA 0.762 4.882 4.120 -0.000 0.000 0.295 101 V C 0.286 176.509 176.094 0.216 0.000 1.025 101 V CA -0.404 61.989 62.300 0.155 0.000 0.859 101 V CB 1.700 33.586 31.823 0.106 0.000 0.988 101 V HN 0.887 nan 8.190 nan 0.000 0.431 102 G N 2.214 111.130 108.800 0.194 0.000 2.620 102 G HA2 0.853 4.813 3.960 -0.000 0.000 0.301 102 G HA3 0.853 4.813 3.960 -0.000 0.000 0.301 102 G C -0.476 174.550 174.900 0.209 0.000 1.347 102 G CA -0.161 45.059 45.100 0.199 0.000 0.971 102 G HN 1.178 nan 8.290 nan 0.000 0.488 103 G N -0.400 108.533 108.800 0.220 0.000 2.441 103 G HA2 0.486 4.446 3.960 -0.000 0.000 0.294 103 G HA3 0.486 4.446 3.960 -0.000 0.000 0.294 103 G C -1.767 173.257 174.900 0.208 0.000 1.393 103 G CA -0.735 44.502 45.100 0.227 0.000 0.796 103 G HN 0.649 nan 8.290 nan 0.000 0.494 104 I N 1.771 122.459 120.570 0.197 0.000 2.436 104 I HA 0.380 4.550 4.170 -0.000 0.000 0.289 104 I C -0.328 175.834 176.117 0.074 0.000 1.010 104 I CA -0.534 60.825 61.300 0.097 0.000 1.098 104 I CB 1.476 39.477 38.000 0.002 0.000 1.266 104 I HN 0.846 nan 8.210 nan 0.000 0.434 105 D N 2.967 123.433 120.400 0.110 0.000 3.435 105 D HA 0.041 4.681 4.640 -0.000 0.000 0.209 105 D C 1.423 177.734 176.300 0.019 0.000 1.157 105 D CA 0.437 54.477 54.000 0.065 0.000 1.322 105 D CB -0.380 40.496 40.800 0.126 0.000 0.924 105 D HN 0.453 nan 8.370 nan 0.000 0.180 106 T N -2.417 112.180 114.554 0.071 0.000 3.072 106 T HA 0.458 4.808 4.350 -0.000 0.000 0.266 106 T C 0.713 175.421 174.700 0.013 0.000 1.127 106 T CA 0.437 62.559 62.100 0.037 0.000 1.107 106 T CB -0.346 68.555 68.868 0.056 0.000 0.910 106 T HN 0.617 nan 8.240 nan 0.000 0.513 107 A N 0.902 123.724 122.820 0.003 0.000 2.581 107 A HA 0.748 5.068 4.320 -0.000 0.000 0.290 107 A C -3.256 174.127 177.584 -0.335 0.000 1.119 107 A CA -1.913 50.030 52.037 -0.156 0.000 0.670 107 A CB 0.724 19.612 19.000 -0.187 0.000 1.280 107 A HN 0.098 nan 8.150 nan 0.000 0.425 108 P HA 0.537 nan 4.420 nan 0.000 0.278 108 P C -1.191 175.764 177.300 -0.575 0.000 1.238 108 P CA 0.238 63.165 63.100 -0.287 0.000 0.794 108 P CB 0.540 32.159 31.700 -0.135 0.000 0.955 109 H N -0.336 118.760 119.070 0.044 0.000 2.996 109 H HA 0.459 5.015 4.556 -0.000 0.000 0.368 109 H C -1.205 174.126 175.328 0.005 0.000 1.185 109 H CA -0.713 55.331 56.048 -0.007 0.000 1.160 109 H CB 1.813 31.635 29.762 0.101 0.000 1.820 109 H HN 0.062 nan 8.280 nan 0.000 0.547 110 V N 3.416 123.322 119.914 -0.013 0.000 2.577 110 V HA 0.332 4.452 4.120 -0.000 0.000 0.303 110 V C -0.883 175.112 176.094 -0.166 0.000 1.042 110 V CA -0.582 61.724 62.300 0.010 0.000 0.872 110 V CB 1.445 33.270 31.823 0.004 0.000 0.998 110 V HN 0.482 nan 8.190 nan 0.000 0.423 111 F N 2.141 122.124 119.950 0.054 0.000 2.508 111 F HA 0.675 5.202 4.527 -0.000 0.000 0.325 111 F C 0.482 176.300 175.800 0.030 0.000 1.090 111 F CA -0.385 57.633 58.000 0.030 0.000 0.945 111 F CB 2.298 41.305 39.000 0.012 0.000 1.156 111 F HN 0.410 nan 8.300 nan 0.000 0.463 112 S N 3.693 119.516 115.700 0.205 0.000 2.473 112 S HA 0.826 5.296 4.470 -0.000 0.000 0.307 112 S C -1.010 173.661 174.600 0.120 0.000 1.094 112 S CA -0.400 57.880 58.200 0.134 0.000 1.070 112 S CB 0.367 63.627 63.200 0.101 0.000 1.019 112 S HN 0.485 nan 8.310 nan 0.000 0.480 113 I N 3.939 124.562 120.570 0.087 0.000 2.533 113 I HA 0.394 4.564 4.170 -0.000 0.000 0.290 113 I C -0.846 175.294 176.117 0.039 0.000 1.056 113 I CA -0.847 60.486 61.300 0.055 0.000 1.057 113 I CB 2.283 40.300 38.000 0.029 0.000 1.240 113 I HN 0.649 nan 8.210 nan 0.000 0.423 114 D N 4.675 125.092 120.400 0.029 0.000 2.487 114 D HA 0.465 5.105 4.640 -0.000 0.000 0.262 114 D C 0.674 176.988 176.300 0.024 0.000 1.130 114 D CA -0.793 53.223 54.000 0.026 0.000 1.038 114 D CB 1.322 42.134 40.800 0.020 0.000 1.142 114 D HN 0.493 nan 8.370 nan 0.000 0.575 115 A N -0.790 122.047 122.820 0.028 0.000 2.239 115 A HA 0.365 4.685 4.320 -0.000 0.000 0.209 115 A C 1.433 179.028 177.584 0.018 0.000 1.171 115 A CA 0.934 52.995 52.037 0.041 0.000 0.768 115 A CB -0.933 18.094 19.000 0.045 0.000 0.790 115 A HN 0.639 nan 8.150 nan 0.000 0.478 116 A N -2.239 120.578 122.820 -0.006 0.000 2.470 116 A HA 0.484 4.804 4.320 -0.000 0.000 0.251 116 A C 1.535 179.101 177.584 -0.029 0.000 1.245 116 A CA 0.888 52.901 52.037 -0.039 0.000 0.932 116 A CB -0.409 18.556 19.000 -0.058 0.000 1.037 116 A HN 1.690 nan 8.150 nan 0.000 0.522 117 G N -0.909 107.886 108.800 -0.008 0.000 2.179 117 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.260 117 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.260 117 G C 0.792 175.687 174.900 -0.008 0.000 0.977 117 G CA 0.198 45.291 45.100 -0.012 0.000 0.641 117 G HN 1.522 nan 8.290 nan 0.000 0.533 118 G N 0.092 108.891 108.800 -0.003 0.000 2.272 118 G HA2 0.488 4.448 3.960 -0.000 0.000 0.247 118 G HA3 0.488 4.448 3.960 -0.000 0.000 0.247 118 G C 0.178 175.093 174.900 0.025 0.000 1.272 118 G CA 1.236 46.341 45.100 0.008 0.000 0.921 118 G HN 1.342 nan 8.290 nan 0.000 0.495 119 S N 1.175 116.899 115.700 0.039 0.000 2.532 119 S HA 0.673 5.143 4.470 -0.000 0.000 0.299 119 S C -0.690 173.991 174.600 0.136 0.000 1.105 119 S CA -0.629 57.622 58.200 0.086 0.000 1.018 119 S CB 1.577 64.810 63.200 0.055 0.000 1.021 119 S HN 0.624 nan 8.310 nan 0.000 0.483 120 V N 4.213 124.229 119.914 0.170 0.000 2.760 120 V HA 0.505 4.625 4.120 -0.000 0.000 0.309 120 V C -0.181 175.947 176.094 0.056 0.000 1.077 120 V CA -0.881 61.489 62.300 0.117 0.000 0.910 120 V CB 1.836 33.682 31.823 0.038 0.000 1.008 120 V HN 0.943 nan 8.190 nan 0.000 0.424 121 E N 2.540 122.667 120.200 -0.123 0.000 2.313 121 E HA 0.481 4.831 4.350 -0.000 0.000 0.272 121 E C -1.310 175.123 176.600 -0.278 0.000 1.038 121 E CA -0.271 55.817 56.400 -0.520 0.000 0.863 121 E CB 1.259 30.520 29.700 -0.731 0.000 1.060 121 E HN 0.759 nan 8.360 nan 0.000 0.402 122 D N 1.818 122.049 120.400 -0.281 0.000 2.622 122 D HA 0.102 4.742 4.640 -0.000 0.000 0.255 122 D C 0.824 176.995 176.300 -0.215 0.000 1.246 122 D CA -0.498 53.371 54.000 -0.219 0.000 0.795 122 D CB 1.180 41.865 40.800 -0.191 0.000 1.369 122 D HN 0.532 nan 8.370 nan 0.000 0.425 123 I N -0.767 119.652 120.570 -0.252 0.000 2.546 123 I HA 0.065 4.235 4.170 -0.000 0.000 0.255 123 I C 0.124 176.140 176.117 -0.169 0.000 1.163 123 I CA 0.785 61.976 61.300 -0.182 0.000 1.457 123 I CB -0.230 37.695 38.000 -0.124 0.000 1.092 123 I HN 0.290 nan 8.210 nan 0.000 0.434 124 Y N -0.016 120.135 120.300 -0.249 0.000 2.609 124 Y HA 0.874 5.424 4.550 -0.000 0.000 0.336 124 Y C -0.951 174.849 175.900 -0.166 0.000 1.129 124 Y CA -1.445 56.497 58.100 -0.263 0.000 1.040 124 Y CB 0.651 38.834 38.460 -0.461 0.000 1.310 124 Y HN 0.083 nan 8.280 nan 0.000 0.460 125 A N 1.077 123.941 122.820 0.074 0.000 2.612 125 A HA 0.840 5.160 4.320 -0.000 0.000 0.293 125 A C -1.410 176.106 177.584 -0.113 0.000 1.075 125 A CA -0.197 51.864 52.037 0.041 0.000 0.680 125 A CB 1.580 20.639 19.000 0.099 0.000 1.279 125 A HN 1.278 nan 8.150 nan 0.000 0.411 126 S N -0.898 114.710 115.700 -0.154 0.000 2.588 126 S HA 0.918 5.388 4.470 -0.000 0.000 0.275 126 S C -0.556 174.121 174.600 0.127 0.000 1.130 126 S CA 0.381 58.523 58.200 -0.097 0.000 0.855 126 S CB 1.789 64.812 63.200 -0.296 0.000 1.116 126 S HN 2.181 nan 8.310 nan 0.000 0.472 127 T N -0.550 114.061 114.554 0.094 0.000 2.816 127 T HA 0.861 5.211 4.350 -0.000 0.000 0.299 127 T C 0.251 175.005 174.700 0.091 0.000 1.230 127 T CA 0.061 62.227 62.100 0.111 0.000 1.007 127 T CB 0.646 69.570 68.868 0.092 0.000 1.289 127 T HN 2.184 nan 8.240 nan 0.000 0.508 128 G N 0.673 109.525 108.800 0.086 0.000 2.712 128 G HA2 0.036 3.996 3.960 -0.000 0.000 0.683 128 G HA3 0.036 3.996 3.960 -0.000 0.000 0.683 128 G C 0.701 175.653 174.900 0.087 0.000 1.320 128 G CA 0.440 45.588 45.100 0.081 0.000 0.847 128 G HN 2.054 nan 8.290 nan 0.000 0.553 129 S N -1.043 114.711 115.700 0.089 0.000 2.469 129 S HA 0.130 4.600 4.470 -0.000 0.000 0.238 129 S C 2.240 176.932 174.600 0.154 0.000 0.998 129 S CA 1.787 60.047 58.200 0.100 0.000 0.957 129 S CB 0.012 63.275 63.200 0.105 0.000 0.764 129 S HN 2.111 nan 8.310 nan 0.000 0.514 130 G N 1.422 110.332 108.800 0.184 0.000 2.985 130 G HA2 0.089 4.049 3.960 -0.000 0.000 0.209 130 G HA3 0.089 4.049 3.960 -0.000 0.000 0.209 130 G C 1.449 176.500 174.900 0.252 0.000 1.165 130 G CA 0.447 45.738 45.100 0.319 0.000 0.776 130 G HN 0.681 nan 8.290 nan 0.000 0.541 131 S N 1.680 117.462 115.700 0.137 0.000 2.382 131 S HA -0.043 4.427 4.470 -0.000 0.000 0.228 131 S C 0.140 174.847 174.600 0.179 0.000 1.027 131 S CA 1.131 59.423 58.200 0.154 0.000 0.991 131 S CB -1.012 62.312 63.200 0.207 0.000 0.823 131 S HN 0.260 nan 8.310 nan 0.000 0.469 132 P HA -0.009 nan 4.420 nan 0.000 0.216 132 P C 0.901 178.123 177.300 -0.131 0.000 1.150 132 P CA 0.967 63.986 63.100 -0.136 0.000 0.837 132 P CB -0.218 31.223 31.700 -0.432 0.000 0.786 133 F N -1.051 118.955 119.950 0.092 0.000 2.146 133 F HA -0.127 4.400 4.527 -0.000 0.000 0.298 133 F C 2.386 178.210 175.800 0.040 0.000 1.096 133 F CA 0.925 58.958 58.000 0.056 0.000 1.275 133 F CB -1.778 37.242 39.000 0.033 0.000 1.008 133 F HN -0.277 nan 8.300 nan 0.000 0.480 134 V N -0.957 119.070 119.914 0.189 0.000 2.287 134 V HA -0.336 3.784 4.120 -0.000 0.000 0.248 134 V C 2.106 178.181 176.094 -0.031 0.000 1.053 134 V CA 1.848 64.166 62.300 0.029 0.000 1.027 134 V CB -0.907 30.881 31.823 -0.058 0.000 0.646 134 V HN 0.272 nan 8.190 nan 0.000 0.447 135 Y N 1.314 121.620 120.300 0.011 0.000 2.315 135 Y HA -0.144 4.406 4.550 -0.000 0.000 0.288 135 Y C 2.421 178.330 175.900 0.015 0.000 1.154 135 Y CA 1.495 59.608 58.100 0.020 0.000 1.229 135 Y CB -0.947 37.534 38.460 0.035 0.000 0.980 135 Y HN 0.277 nan 8.280 nan 0.000 0.540 136 G N -0.847 108.048 108.800 0.159 0.000 2.404 136 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.215 136 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.215 136 G C 1.804 176.744 174.900 0.067 0.000 1.174 136 G CA 1.285 46.450 45.100 0.109 0.000 0.780 136 G HN 0.264 nan 8.290 nan 0.000 0.537 137 V N 1.106 121.046 119.914 0.042 0.000 2.295 137 V HA -0.132 3.988 4.120 -0.000 0.000 0.246 137 V C 2.931 179.001 176.094 -0.040 0.000 1.049 137 V CA 1.485 63.788 62.300 0.004 0.000 1.024 137 V CB -0.502 31.316 31.823 -0.008 0.000 0.648 137 V HN 0.325 nan 8.190 nan 0.000 0.447 138 L N -0.612 120.535 121.223 -0.126 0.000 2.046 138 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 138 L C 2.765 179.565 176.870 -0.116 0.000 1.077 138 L CA 1.376 56.044 54.840 -0.287 0.000 0.747 138 L CB -0.742 40.833 42.059 -0.806 0.000 0.896 138 L HN 0.315 nan 8.230 nan 0.000 0.432 139 E N -0.233 119.987 120.200 0.032 0.000 2.097 139 E HA -0.245 4.105 4.350 -0.000 0.000 0.196 139 E C 2.366 179.032 176.600 0.111 0.000 1.000 139 E CA 1.757 58.248 56.400 0.151 0.000 0.804 139 E CB -0.109 29.686 29.700 0.158 0.000 0.740 139 E HN 0.329 nan 8.360 nan 0.000 0.454 140 S N -0.427 115.313 115.700 0.066 0.000 2.406 140 S HA -0.051 4.419 4.470 -0.000 0.000 0.224 140 S C 1.637 176.264 174.600 0.045 0.000 1.030 140 S CA 0.782 59.014 58.200 0.054 0.000 0.958 140 S CB 0.202 63.426 63.200 0.040 0.000 0.811 140 S HN 0.200 nan 8.310 nan 0.000 0.489 141 Q N -1.190 118.630 119.800 0.033 0.000 2.245 141 Q HA 0.226 4.566 4.340 -0.000 0.000 0.236 141 Q C -0.540 175.472 176.000 0.019 0.000 0.842 141 Q CA -0.313 55.499 55.803 0.015 0.000 0.945 141 Q CB 0.481 29.215 28.738 -0.005 0.000 1.122 141 Q HN 0.656 nan 8.270 nan 0.000 0.506 142 Y N 1.499 121.747 120.300 -0.087 0.000 2.425 142 Y HA 0.207 4.757 4.550 -0.000 0.000 0.331 142 Y C -0.397 175.498 175.900 -0.007 0.000 1.157 142 Y CA 0.192 58.239 58.100 -0.088 0.000 1.372 142 Y CB 0.967 39.313 38.460 -0.189 0.000 1.253 142 Y HN -0.203 nan 8.280 nan 0.000 0.536 143 S N 4.043 119.290 115.700 -0.755 0.000 2.536 143 S HA 0.262 4.732 4.470 -0.000 0.000 0.287 143 S C 0.500 174.550 174.600 -0.916 0.000 1.101 143 S CA -0.683 57.139 58.200 -0.630 0.000 0.950 143 S CB 1.530 64.559 63.200 -0.285 0.000 1.056 143 S HN 0.930 nan 8.310 nan 0.000 0.481 144 E N 2.231 122.127 120.200 -0.505 0.000 2.118 144 E HA -0.087 4.263 4.350 -0.000 0.000 0.195 144 E C 1.057 177.551 176.600 -0.177 0.000 0.992 144 E CA 1.163 57.424 56.400 -0.232 0.000 0.804 144 E CB 0.097 29.782 29.700 -0.025 0.000 0.741 144 E HN 0.556 nan 8.360 nan 0.000 0.458 145 K N -0.070 120.232 120.400 -0.163 0.000 2.487 145 K HA 0.063 4.383 4.320 -0.000 0.000 0.192 145 K C 0.406 176.936 176.600 -0.116 0.000 1.027 145 K CA 0.012 56.235 56.287 -0.107 0.000 1.054 145 K CB 0.077 32.529 32.500 -0.080 0.000 0.824 145 K HN 0.198 nan 8.250 nan 0.000 0.510 146 M N 1.793 121.290 119.600 -0.172 0.000 2.252 146 M HA -0.052 4.428 4.480 -0.000 0.000 0.321 146 M C 0.982 177.231 176.300 -0.085 0.000 1.070 146 M CA 0.535 55.753 55.300 -0.136 0.000 1.143 146 M CB 0.345 32.842 32.600 -0.172 0.000 1.498 146 M HN 0.110 nan 8.290 nan 0.000 0.445 147 T N -1.006 113.511 114.554 -0.063 0.000 2.847 147 T HA 0.261 4.611 4.350 -0.000 0.000 0.279 147 T C 1.056 175.734 174.700 -0.037 0.000 0.984 147 T CA -1.134 60.940 62.100 -0.043 0.000 0.988 147 T CB 0.929 69.776 68.868 -0.036 0.000 1.040 147 T HN 0.423 nan 8.240 nan 0.000 0.528 148 V N 1.455 121.353 119.914 -0.028 0.000 2.392 148 V HA -0.137 3.982 4.120 -0.000 0.000 0.249 148 V C 2.283 178.361 176.094 -0.026 0.000 1.059 148 V CA 2.235 64.521 62.300 -0.024 0.000 1.051 148 V CB -1.037 30.774 31.823 -0.020 0.000 0.658 148 V HN 0.878 nan 8.190 nan 0.000 0.455 149 D N -0.294 120.090 120.400 -0.027 0.000 2.117 149 D HA -0.132 4.508 4.640 -0.000 0.000 0.198 149 D C 2.220 178.502 176.300 -0.030 0.000 0.982 149 D CA 1.143 55.127 54.000 -0.027 0.000 0.828 149 D CB -0.159 40.627 40.800 -0.024 0.000 0.967 149 D HN 0.522 nan 8.370 nan 0.000 0.464 150 E N 0.244 120.423 120.200 -0.035 0.000 2.077 150 E HA -0.111 4.239 4.350 -0.000 0.000 0.193 150 E C 2.281 178.857 176.600 -0.039 0.000 0.989 150 E CA 1.083 57.459 56.400 -0.041 0.000 0.800 150 E CB -0.272 29.396 29.700 -0.053 0.000 0.746 150 E HN 0.329 nan 8.360 nan 0.000 0.452 151 G N 0.881 109.659 108.800 -0.036 0.000 2.418 151 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.217 151 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.217 151 G C 1.750 176.638 174.900 -0.020 0.000 1.158 151 G CA 0.756 45.844 45.100 -0.020 0.000 0.771 151 G HN 0.125 nan 8.290 nan 0.000 0.545 152 V N 1.321 121.219 119.914 -0.026 0.000 2.343 152 V HA -0.169 3.951 4.120 -0.000 0.000 0.247 152 V C 2.595 178.671 176.094 -0.030 0.000 1.051 152 V CA 2.188 64.470 62.300 -0.030 0.000 1.036 152 V CB -0.392 31.412 31.823 -0.033 0.000 0.654 152 V HN 0.275 nan 8.190 nan 0.000 0.451 153 D N -0.221 120.162 120.400 -0.029 0.000 2.117 153 D HA -0.158 4.482 4.640 -0.000 0.000 0.197 153 D C 1.993 178.276 176.300 -0.029 0.000 0.987 153 D CA 1.253 55.236 54.000 -0.028 0.000 0.829 153 D CB -0.340 40.444 40.800 -0.027 0.000 0.961 153 D HN 0.348 nan 8.370 nan 0.000 0.460 154 L N 1.112 122.317 121.223 -0.030 0.000 1.990 154 L HA -0.198 4.142 4.340 -0.000 0.000 0.213 154 L C 2.481 179.328 176.870 -0.038 0.000 1.072 154 L CA 1.700 56.521 54.840 -0.032 0.000 0.755 154 L CB -0.775 41.270 42.059 -0.024 0.000 0.889 154 L HN 0.076 nan 8.230 nan 0.000 0.432 155 V N -2.398 117.493 119.914 -0.038 0.000 2.407 155 V HA -0.243 3.877 4.120 -0.000 0.000 0.248 155 V C 2.455 178.526 176.094 -0.039 0.000 1.055 155 V CA 1.916 64.188 62.300 -0.047 0.000 1.049 155 V CB -1.045 30.751 31.823 -0.044 0.000 0.662 155 V HN 0.474 nan 8.190 nan 0.000 0.455 156 I N 0.265 120.815 120.570 -0.033 0.000 2.151 156 I HA -0.251 3.919 4.170 -0.000 0.000 0.243 156 I C 3.132 179.233 176.117 -0.026 0.000 1.080 156 I CA 2.255 63.538 61.300 -0.029 0.000 1.339 156 I CB -0.416 37.568 38.000 -0.027 0.000 1.039 156 I HN 0.253 nan 8.210 nan 0.000 0.409 157 R N 0.569 121.052 120.500 -0.027 0.000 2.070 157 R HA -0.145 4.195 4.340 -0.000 0.000 0.233 157 R C 2.485 178.773 176.300 -0.021 0.000 1.137 157 R CA 1.530 57.616 56.100 -0.023 0.000 0.945 157 R CB -0.612 29.675 30.300 -0.023 0.000 0.845 157 R HN 0.377 nan 8.270 nan 0.000 0.430 158 A N 1.558 124.361 122.820 -0.029 0.000 1.892 158 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 158 A C 2.198 179.779 177.584 -0.005 0.000 1.188 158 A CA 1.486 53.509 52.037 -0.024 0.000 0.631 158 A CB -0.629 18.332 19.000 -0.064 0.000 0.822 158 A HN 0.214 nan 8.150 nan 0.000 0.447 159 I N -0.215 120.346 120.570 -0.014 0.000 2.315 159 I HA -0.200 3.970 4.170 -0.000 0.000 0.248 159 I C 2.525 178.636 176.117 -0.011 0.000 1.117 159 I CA 1.376 62.673 61.300 -0.004 0.000 1.404 159 I CB -0.293 37.700 38.000 -0.011 0.000 1.071 159 I HN 0.238 nan 8.210 nan 0.000 0.419 160 S N 0.838 116.526 115.700 -0.020 0.000 2.383 160 S HA -0.095 4.375 4.470 -0.000 0.000 0.227 160 S C 2.265 176.838 174.600 -0.046 0.000 1.026 160 S CA 1.173 59.355 58.200 -0.030 0.000 0.981 160 S CB -0.238 62.945 63.200 -0.027 0.000 0.818 160 S HN 0.533 nan 8.310 nan 0.000 0.472 161 A N 1.896 124.694 122.820 -0.037 0.000 1.877 161 A HA 0.115 4.435 4.320 -0.000 0.000 0.216 161 A C 2.402 179.912 177.584 -0.124 0.000 1.186 161 A CA 1.682 53.685 52.037 -0.056 0.000 0.620 161 A CB -1.255 17.745 19.000 0.000 0.000 0.822 161 A HN 0.506 nan 8.150 nan 0.000 0.443 162 A N -0.149 122.652 122.820 -0.032 0.000 1.917 162 A HA -0.235 4.085 4.320 -0.000 0.000 0.219 162 A C 2.111 179.614 177.584 -0.135 0.000 1.182 162 A CA 2.096 54.121 52.037 -0.019 0.000 0.633 162 A CB -0.505 18.573 19.000 0.130 0.000 0.819 162 A HN 0.562 nan 8.150 nan 0.000 0.448 163 K N -0.817 119.535 120.400 -0.081 0.000 2.147 163 K HA -0.108 4.212 4.320 -0.000 0.000 0.205 163 K C 2.166 178.695 176.600 -0.118 0.000 1.049 163 K CA 1.236 57.480 56.287 -0.073 0.000 0.936 163 K CB -0.089 32.386 32.500 -0.042 0.000 0.722 163 K HN 0.427 nan 8.250 nan 0.000 0.446 164 Q N 0.020 119.728 119.800 -0.155 0.000 2.369 164 Q HA -0.046 4.294 4.340 -0.000 0.000 0.206 164 Q C 1.214 177.076 176.000 -0.231 0.000 0.963 164 Q CA 1.015 56.723 55.803 -0.159 0.000 0.894 164 Q CB 0.429 29.085 28.738 -0.136 0.000 0.965 164 Q HN 0.208 nan 8.270 nan 0.000 0.475 165 R N -0.268 119.984 120.500 -0.414 0.000 2.531 165 R HA 0.161 4.501 4.340 -0.000 0.000 0.316 165 R C -0.465 175.554 176.300 -0.470 0.000 0.955 165 R CA -0.026 55.737 56.100 -0.562 0.000 1.120 165 R CB 0.837 30.474 30.300 -1.104 0.000 1.361 165 R HN 0.022 nan 8.270 nan 0.000 0.534 166 D N 0.484 120.720 120.400 -0.274 0.000 2.425 166 D HA 0.091 4.731 4.640 -0.000 0.000 0.240 166 D C 0.950 177.248 176.300 -0.004 0.000 1.080 166 D CA -0.231 53.767 54.000 -0.003 0.000 0.836 166 D CB 1.657 42.541 40.800 0.140 0.000 1.125 166 D HN -0.042 nan 8.370 nan 0.000 0.525 167 S N 2.452 118.166 115.700 0.023 0.000 2.489 167 S HA -0.014 4.456 4.470 -0.000 0.000 0.228 167 S C 1.742 176.365 174.600 0.038 0.000 0.995 167 S CA 0.536 58.748 58.200 0.021 0.000 0.934 167 S CB 0.004 63.219 63.200 0.025 0.000 0.771 167 S HN 0.414 nan 8.310 nan 0.000 0.522 168 A N 0.725 123.579 122.820 0.056 0.000 2.208 168 A HA 0.444 4.764 4.320 -0.000 0.000 0.209 168 A C 0.954 178.573 177.584 0.057 0.000 1.161 168 A CA -0.021 52.053 52.037 0.061 0.000 0.782 168 A CB -0.157 18.886 19.000 0.072 0.000 0.816 168 A HN 0.427 nan 8.150 nan 0.000 0.477 169 S N -1.057 114.672 115.700 0.049 0.000 2.503 169 S HA 0.728 5.198 4.470 -0.000 0.000 0.301 169 S C 0.065 174.677 174.600 0.020 0.000 1.087 169 S CA 0.013 58.237 58.200 0.040 0.000 1.042 169 S CB 1.769 64.998 63.200 0.048 0.000 1.043 169 S HN 0.974 nan 8.310 nan 0.000 0.489 170 G N 0.158 108.969 108.800 0.020 0.000 2.349 170 G HA2 0.653 4.613 3.960 -0.000 0.000 0.294 170 G HA3 0.653 4.613 3.960 -0.000 0.000 0.294 170 G C -0.345 174.562 174.900 0.012 0.000 1.380 170 G CA 0.316 45.422 45.100 0.011 0.000 0.811 170 G HN 1.398 nan 8.290 nan 0.000 0.519 171 G N -1.140 107.665 108.800 0.007 0.000 2.610 171 G HA2 0.346 4.306 3.960 -0.000 0.000 0.304 171 G HA3 0.346 4.306 3.960 -0.000 0.000 0.304 171 G C 0.021 174.921 174.900 -0.000 0.000 1.309 171 G CA 0.385 45.490 45.100 0.008 0.000 0.906 171 G HN 1.948 nan 8.290 nan 0.000 0.521 172 M N 0.274 119.872 119.600 -0.003 0.000 2.248 172 M HA 0.577 5.057 4.480 -0.000 0.000 0.337 172 M C 0.660 176.951 176.300 -0.015 0.000 1.121 172 M CA -0.162 55.132 55.300 -0.010 0.000 1.155 172 M CB 0.117 32.710 32.600 -0.011 0.000 1.514 172 M HN 0.434 nan 8.290 nan 0.000 0.452 173 I N 3.976 124.535 120.570 -0.018 0.000 2.395 173 I HA 0.166 4.336 4.170 -0.000 0.000 0.289 173 I C -0.477 175.622 176.117 -0.030 0.000 1.023 173 I CA -0.430 60.856 61.300 -0.022 0.000 1.350 173 I CB 0.710 38.696 38.000 -0.023 0.000 1.409 173 I HN 0.563 nan 8.210 nan 0.000 0.507 174 D N 5.509 125.887 120.400 -0.036 0.000 2.163 174 D HA 0.570 5.210 4.640 -0.000 0.000 0.248 174 D C -0.668 175.602 176.300 -0.050 0.000 1.035 174 D CA -0.114 53.858 54.000 -0.046 0.000 0.872 174 D CB 2.281 43.045 40.800 -0.060 0.000 1.183 174 D HN 0.045 nan 8.370 nan 0.000 0.445 175 V N 0.555 120.434 119.914 -0.059 0.000 2.789 175 V HA 0.868 4.988 4.120 -0.000 0.000 0.311 175 V C -0.442 175.580 176.094 -0.120 0.000 1.073 175 V CA -0.921 61.334 62.300 -0.076 0.000 0.921 175 V CB 1.856 33.639 31.823 -0.066 0.000 1.009 175 V HN 0.700 nan 8.190 nan 0.000 0.426 176 A N 3.098 125.809 122.820 -0.180 0.000 2.401 176 A HA 0.949 5.269 4.320 -0.000 0.000 0.310 176 A C -1.242 176.164 177.584 -0.297 0.000 1.075 176 A CA -0.640 51.183 52.037 -0.357 0.000 0.746 176 A CB 2.066 20.651 19.000 -0.691 0.000 1.277 176 A HN 0.759 nan 8.150 nan 0.000 0.425 177 V N 2.526 122.264 119.914 -0.293 0.000 2.487 177 V HA 0.458 4.578 4.120 -0.000 0.000 0.298 177 V C -0.620 175.378 176.094 -0.159 0.000 1.028 177 V CA -0.166 62.035 62.300 -0.165 0.000 0.860 177 V CB 1.415 33.181 31.823 -0.095 0.000 0.991 177 V HN 0.715 nan 8.190 nan 0.000 0.427 178 I N 4.810 125.337 120.570 -0.071 0.000 2.355 178 I HA 0.592 4.762 4.170 -0.000 0.000 0.288 178 I C 0.187 176.351 176.117 0.078 0.000 0.999 178 I CA -0.118 61.203 61.300 0.035 0.000 1.163 178 I CB 1.961 40.026 38.000 0.107 0.000 1.316 178 I HN 0.783 nan 8.210 nan 0.000 0.454 179 T N 1.256 115.881 114.554 0.118 0.000 2.906 179 T HA 0.459 4.809 4.350 -0.000 0.000 0.295 179 T C 0.613 175.395 174.700 0.137 0.000 1.075 179 T CA -0.853 61.301 62.100 0.091 0.000 1.005 179 T CB 2.539 71.439 68.868 0.053 0.000 1.136 179 T HN 0.476 nan 8.240 nan 0.000 0.498 180 R N 1.150 121.667 120.500 0.028 0.000 2.080 180 R HA -0.018 4.322 4.340 -0.000 0.000 0.236 180 R C 2.342 178.689 176.300 0.079 0.000 1.137 180 R CA 2.059 58.127 56.100 -0.054 0.000 0.943 180 R CB -0.590 29.646 30.300 -0.107 0.000 0.846 180 R HN 0.800 nan 8.270 nan 0.000 0.431 181 K N -0.255 120.183 120.400 0.064 0.000 1.987 181 K HA -0.173 4.147 4.320 -0.000 0.000 0.216 181 K C 0.525 177.193 176.600 0.114 0.000 1.051 181 K CA 2.208 58.539 56.287 0.074 0.000 0.942 181 K CB -0.163 32.364 32.500 0.045 0.000 0.722 181 K HN 0.228 nan 8.250 nan 0.000 0.444 182 D N -0.414 120.054 120.400 0.114 0.000 2.363 182 D HA 0.141 4.781 4.640 -0.000 0.000 0.214 182 D C 0.825 177.203 176.300 0.130 0.000 1.093 182 D CA 0.748 54.809 54.000 0.102 0.000 0.837 182 D CB 0.730 41.566 40.800 0.060 0.000 0.948 182 D HN 0.535 nan 8.370 nan 0.000 0.507 183 G N 1.504 110.447 108.800 0.238 0.000 2.569 183 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.259 183 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.259 183 G C -0.407 174.603 174.900 0.183 0.000 1.263 183 G CA -0.386 44.839 45.100 0.209 0.000 0.928 183 G HN 0.312 nan 8.290 nan 0.000 0.572 184 Y N 0.684 120.981 120.300 -0.006 0.000 2.531 184 Y HA 0.497 5.047 4.550 -0.000 0.000 0.347 184 Y C 0.411 176.310 175.900 -0.001 0.000 1.024 184 Y CA -0.261 57.845 58.100 0.010 0.000 1.306 184 Y CB 0.547 38.999 38.460 -0.014 0.000 1.149 184 Y HN 0.499 nan 8.280 nan 0.000 0.527 185 V N 7.148 127.010 119.914 -0.086 0.000 2.409 185 V HA 0.217 4.337 4.120 -0.000 0.000 0.291 185 V C -0.343 175.654 176.094 -0.162 0.000 1.020 185 V CA -1.063 61.221 62.300 -0.026 0.000 0.848 185 V CB 1.536 33.348 31.823 -0.018 0.000 0.990 185 V HN 0.629 nan 8.190 nan 0.000 0.430 186 Q N 4.483 124.265 119.800 -0.030 0.000 2.344 186 Q HA 0.373 4.713 4.340 -0.000 0.000 0.253 186 Q C -0.504 175.472 176.000 -0.039 0.000 1.050 186 Q CA -0.325 55.448 55.803 -0.050 0.000 0.912 186 Q CB 0.796 29.587 28.738 0.088 0.000 1.258 186 Q HN 0.638 nan 8.270 nan 0.000 0.443 187 L N 6.251 127.434 121.223 -0.066 0.000 2.525 187 L HA 0.058 4.398 4.340 -0.000 0.000 0.278 187 L C -1.881 174.972 176.870 -0.028 0.000 1.218 187 L CA -1.390 53.424 54.840 -0.044 0.000 0.878 187 L CB -0.308 41.721 42.059 -0.049 0.000 1.127 187 L HN 0.422 nan 8.230 nan 0.000 0.492 188 P HA 0.088 nan 4.420 nan 0.000 0.272 188 P C 0.572 177.862 177.300 -0.016 0.000 1.223 188 P CA -0.313 62.779 63.100 -0.013 0.000 0.784 188 P CB 0.582 32.276 31.700 -0.009 0.000 0.923 189 T N 0.858 115.404 114.554 -0.014 0.000 2.684 189 T HA -0.204 4.146 4.350 -0.000 0.000 0.267 189 T C 1.194 175.886 174.700 -0.013 0.000 1.036 189 T CA 2.253 64.344 62.100 -0.015 0.000 1.148 189 T CB -1.023 67.837 68.868 -0.013 0.000 0.863 189 T HN 0.688 nan 8.240 nan 0.000 0.436 190 D N 0.780 121.174 120.400 -0.011 0.000 2.218 190 D HA -0.165 4.475 4.640 -0.000 0.000 0.204 190 D C 2.037 178.330 176.300 -0.012 0.000 0.976 190 D CA 0.950 54.944 54.000 -0.010 0.000 0.853 190 D CB -0.383 40.413 40.800 -0.008 0.000 0.939 190 D HN 0.434 nan 8.370 nan 0.000 0.481 191 Q N -0.015 119.777 119.800 -0.013 0.000 2.083 191 Q HA -0.073 4.267 4.340 -0.000 0.000 0.198 191 Q C 2.174 178.164 176.000 -0.018 0.000 0.969 191 Q CA 0.894 56.688 55.803 -0.015 0.000 0.838 191 Q CB -0.035 28.693 28.738 -0.017 0.000 0.900 191 Q HN 0.431 nan 8.270 nan 0.000 0.436 192 I N 0.794 121.352 120.570 -0.020 0.000 2.179 192 I HA -0.277 3.893 4.170 -0.000 0.000 0.242 192 I C 2.148 178.254 176.117 -0.019 0.000 1.088 192 I CA 1.405 62.692 61.300 -0.022 0.000 1.357 192 I CB -0.209 37.777 38.000 -0.024 0.000 1.051 192 I HN 0.261 nan 8.210 nan 0.000 0.409 193 E N 0.192 120.382 120.200 -0.016 0.000 2.085 193 E HA -0.259 4.091 4.350 -0.000 0.000 0.194 193 E C 2.273 178.865 176.600 -0.013 0.000 0.994 193 E CA 1.691 58.083 56.400 -0.014 0.000 0.801 193 E CB -0.146 29.548 29.700 -0.011 0.000 0.743 193 E HN 0.394 nan 8.360 nan 0.000 0.453 194 S N 0.667 116.359 115.700 -0.013 0.000 2.353 194 S HA -0.232 4.238 4.470 -0.000 0.000 0.222 194 S C 1.942 176.534 174.600 -0.014 0.000 1.035 194 S CA 1.438 59.631 58.200 -0.012 0.000 1.025 194 S CB -0.095 63.098 63.200 -0.012 0.000 0.902 194 S HN 0.155 nan 8.310 nan 0.000 0.440 195 R N 0.152 120.642 120.500 -0.016 0.000 2.096 195 R HA 0.078 4.418 4.340 -0.000 0.000 0.235 195 R C 2.381 178.671 176.300 -0.017 0.000 1.127 195 R CA 1.639 57.729 56.100 -0.017 0.000 0.968 195 R CB -0.501 29.787 30.300 -0.020 0.000 0.861 195 R HN 0.485 nan 8.270 nan 0.000 0.440 196 I N 0.304 120.864 120.570 -0.017 0.000 2.163 196 I HA -0.324 3.846 4.170 -0.000 0.000 0.243 196 I C 2.797 178.905 176.117 -0.015 0.000 1.085 196 I CA 1.317 62.607 61.300 -0.017 0.000 1.347 196 I CB -0.249 37.742 38.000 -0.016 0.000 1.044 196 I HN 0.171 nan 8.210 nan 0.000 0.408 197 R N 1.188 121.680 120.500 -0.013 0.000 2.070 197 R HA -0.229 4.111 4.340 -0.000 0.000 0.233 197 R C 2.458 178.750 176.300 -0.012 0.000 1.137 197 R CA 1.670 57.763 56.100 -0.012 0.000 0.945 197 R CB -0.236 30.058 30.300 -0.011 0.000 0.845 197 R HN 0.156 nan 8.270 nan 0.000 0.430 198 K N 0.920 121.312 120.400 -0.012 0.000 2.147 198 K HA -0.144 4.176 4.320 -0.000 0.000 0.205 198 K C 1.811 178.403 176.600 -0.013 0.000 1.049 198 K CA 1.342 57.621 56.287 -0.012 0.000 0.936 198 K CB -0.087 32.405 32.500 -0.013 0.000 0.722 198 K HN 0.284 nan 8.250 nan 0.000 0.446 199 L N -0.135 121.079 121.223 -0.014 0.000 2.554 199 L HA 0.093 4.433 4.340 -0.000 0.000 0.226 199 L C 1.021 177.882 176.870 -0.014 0.000 1.137 199 L CA 0.575 55.406 54.840 -0.015 0.000 0.863 199 L CB 0.030 42.078 42.059 -0.017 0.000 0.985 199 L HN 0.469 nan 8.230 nan 0.000 0.451 200 G N 0.178 108.970 108.800 -0.013 0.000 2.204 200 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.244 200 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.244 200 G C 0.048 174.940 174.900 -0.014 0.000 1.062 200 G CA 0.055 45.147 45.100 -0.013 0.000 0.798 200 G HN 0.207 nan 8.290 nan 0.000 0.496 201 L N -1.263 119.951 121.223 -0.015 0.000 2.902 201 L HA 0.835 5.175 4.340 -0.000 0.000 0.229 201 L C 1.331 178.191 176.870 -0.017 0.000 1.324 201 L CA -1.372 53.458 54.840 -0.017 0.000 1.230 201 L CB 0.638 42.685 42.059 -0.019 0.000 2.134 201 L HN 0.177 nan 8.230 nan 0.000 0.567 202 I N -1.656 118.903 120.570 -0.019 0.000 3.516 202 I HA 0.327 4.497 4.170 -0.000 0.000 0.307 202 I C -0.267 175.840 176.117 -0.018 0.000 1.157 202 I CA -1.117 60.172 61.300 -0.018 0.000 0.983 202 I CB 1.581 39.569 38.000 -0.019 0.000 1.351 202 I HN 0.386 nan 8.210 nan 0.000 0.484 203 L N 0.000 121.214 121.223 -0.015 0.000 2.949 203 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 203 L CA 0.000 54.833 54.840 -0.012 0.000 0.813 203 L CB 0.000 42.051 42.059 -0.013 0.000 0.961 203 L HN 0.000 nan 8.230 nan 0.000 0.502