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_I 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 0.000 174.747 174.700 0.078 0.000 1.109 1 T CA 0.000 62.142 62.100 0.069 0.000 1.349 1 T CB 0.000 68.908 68.868 0.066 0.000 0.612 2 T N 2.322 116.916 114.554 0.066 0.000 2.937 2 T HA 0.735 5.084 4.350 -0.000 0.000 0.297 2 T C -0.439 174.288 174.700 0.044 0.000 0.991 2 T CA -0.742 61.398 62.100 0.066 0.000 0.990 2 T CB 1.518 70.428 68.868 0.070 0.000 0.991 2 T HN 0.878 nan 8.240 nan 0.000 0.440 3 T N -0.155 114.424 114.554 0.042 0.000 2.906 3 T HA 0.858 5.208 4.350 -0.000 0.000 0.295 3 T C -1.053 173.649 174.700 0.004 0.000 1.061 3 T CA -0.844 61.273 62.100 0.028 0.000 1.000 3 T CB 1.969 70.865 68.868 0.046 0.000 1.103 3 T HN 0.521 nan 8.240 nan 0.000 0.486 4 V N 0.776 120.683 119.914 -0.012 0.000 2.971 4 V HA 0.912 5.032 4.120 -0.000 0.000 0.309 4 V C -0.449 175.632 176.094 -0.021 0.000 1.130 4 V CA -0.019 62.253 62.300 -0.047 0.000 0.964 4 V CB 2.005 33.778 31.823 -0.084 0.000 1.029 4 V HN 1.501 nan 8.190 nan 0.000 0.427 5 G N 5.802 114.590 108.800 -0.020 0.000 2.707 5 G HA2 0.713 4.673 3.960 -0.000 0.000 0.299 5 G HA3 0.713 4.673 3.960 -0.000 0.000 0.299 5 G C -1.193 173.713 174.900 0.011 0.000 1.442 5 G CA -0.409 44.697 45.100 0.011 0.000 1.009 5 G HN 1.322 nan 8.290 nan 0.000 0.515 6 I N -0.119 120.467 120.570 0.027 0.000 2.785 6 I HA 0.900 5.070 4.170 -0.000 0.000 0.302 6 I C -0.119 176.051 176.117 0.088 0.000 1.069 6 I CA -0.977 60.363 61.300 0.066 0.000 1.045 6 I CB 2.779 40.841 38.000 0.103 0.000 1.236 6 I HN 0.484 nan 8.210 nan 0.000 0.429 7 T N 2.727 117.356 114.554 0.124 0.000 2.918 7 T HA 0.803 5.153 4.350 -0.000 0.000 0.286 7 T C -0.432 174.366 174.700 0.163 0.000 1.026 7 T CA -0.654 61.505 62.100 0.098 0.000 1.031 7 T CB 1.995 70.885 68.868 0.037 0.000 1.046 7 T HN 0.676 nan 8.240 nan 0.000 0.479 8 L N 0.385 121.655 121.223 0.078 0.000 2.205 8 L HA 0.567 4.907 4.340 -0.000 0.000 0.242 8 L C 1.616 178.491 176.870 0.008 0.000 1.115 8 L CA -1.334 53.535 54.840 0.047 0.000 0.987 8 L CB 1.100 43.170 42.059 0.018 0.000 1.568 8 L HN 0.649 nan 8.230 nan 0.000 0.450 9 K N 0.254 120.648 120.400 -0.011 0.000 2.000 9 K HA -0.153 4.167 4.320 -0.000 0.000 0.218 9 K C 0.223 176.806 176.600 -0.028 0.000 1.053 9 K CA 2.158 58.433 56.287 -0.020 0.000 0.946 9 K CB 0.048 32.534 32.500 -0.023 0.000 0.723 9 K HN 0.529 nan 8.250 nan 0.000 0.446 10 D N -0.950 119.435 120.400 -0.024 0.000 2.819 10 D HA 0.292 4.932 4.640 -0.000 0.000 0.326 10 D C -1.237 175.052 176.300 -0.018 0.000 1.408 10 D CA 0.084 54.067 54.000 -0.028 0.000 0.811 10 D CB 1.169 41.955 40.800 -0.025 0.000 1.148 10 D HN 0.256 nan 8.370 nan 0.000 0.457 11 A N 0.018 122.830 122.820 -0.012 0.000 2.594 11 A HA 0.656 4.976 4.320 -0.000 0.000 0.295 11 A C -1.200 176.390 177.584 0.010 0.000 1.071 11 A CA -0.555 51.483 52.037 0.002 0.000 0.685 11 A CB 1.860 20.859 19.000 -0.001 0.000 1.285 11 A HN -0.038 nan 8.150 nan 0.000 0.405 12 V N 1.648 121.573 119.914 0.019 0.000 2.604 12 V HA 0.581 4.701 4.120 -0.000 0.000 0.305 12 V C -0.668 175.428 176.094 0.003 0.000 1.043 12 V CA -0.252 62.064 62.300 0.027 0.000 0.888 12 V CB 1.582 33.437 31.823 0.055 0.000 0.995 12 V HN 0.708 nan 8.190 nan 0.000 0.429 13 I N 5.075 125.648 120.570 0.005 0.000 2.465 13 I HA 0.579 4.749 4.170 -0.000 0.000 0.291 13 I C -0.453 175.655 176.117 -0.015 0.000 1.014 13 I CA -0.288 60.998 61.300 -0.023 0.000 1.093 13 I CB 1.877 39.868 38.000 -0.015 0.000 1.267 13 I HN 0.427 nan 8.210 nan 0.000 0.431 14 M N 5.436 125.015 119.600 -0.035 0.000 2.393 14 M HA 0.816 5.296 4.480 -0.000 0.000 0.299 14 M C -0.865 175.417 176.300 -0.029 0.000 1.103 14 M CA -0.534 54.759 55.300 -0.012 0.000 0.910 14 M CB 2.561 35.175 32.600 0.022 0.000 1.659 14 M HN 0.653 nan 8.290 nan 0.000 0.445 15 A N 1.387 124.196 122.820 -0.018 0.000 2.572 15 A HA 0.977 5.297 4.320 -0.000 0.000 0.295 15 A C -0.650 176.926 177.584 -0.013 0.000 1.072 15 A CA -0.585 51.437 52.037 -0.024 0.000 0.691 15 A CB 1.874 20.855 19.000 -0.031 0.000 1.291 15 A HN 0.836 nan 8.150 nan 0.000 0.404 16 T N -1.377 113.168 114.554 -0.016 0.000 2.812 16 T HA 0.768 5.117 4.350 -0.000 0.000 0.294 16 T C -0.459 174.235 174.700 -0.010 0.000 1.159 16 T CA -0.384 61.712 62.100 -0.006 0.000 1.008 16 T CB 1.513 70.378 68.868 -0.005 0.000 1.289 16 T HN 0.965 nan 8.240 nan 0.000 0.514 17 E N 0.295 120.497 120.200 0.002 0.000 2.518 17 E HA 0.651 5.001 4.350 -0.000 0.000 0.248 17 E C 0.343 176.945 176.600 0.003 0.000 1.028 17 E CA -1.089 55.312 56.400 0.001 0.000 0.922 17 E CB 0.799 30.505 29.700 0.009 0.000 1.299 17 E HN 0.513 nan 8.360 nan 0.000 0.457 18 R N -0.607 119.898 120.500 0.009 0.000 2.531 18 R HA 0.236 4.576 4.340 -0.000 0.000 0.316 18 R C 0.008 176.328 176.300 0.034 0.000 0.955 18 R CA -0.318 55.789 56.100 0.011 0.000 1.120 18 R CB 0.471 30.772 30.300 0.002 0.000 1.361 18 R HN 0.477 nan 8.270 nan 0.000 0.534 19 R N 1.387 121.910 120.500 0.039 0.000 2.441 19 R HA 0.287 4.627 4.340 -0.000 0.000 0.284 19 R C -0.805 175.533 176.300 0.064 0.000 1.070 19 R CA -0.021 56.110 56.100 0.052 0.000 1.047 19 R CB 0.941 31.267 30.300 0.044 0.000 1.016 19 R HN -0.235 nan 8.270 nan 0.000 0.477 20 V N 3.931 123.894 119.914 0.081 0.000 2.443 20 V HA 0.321 4.441 4.120 -0.000 0.000 0.293 20 V C -0.354 175.766 176.094 0.045 0.000 1.021 20 V CA -0.789 61.561 62.300 0.084 0.000 0.848 20 V CB 1.606 33.520 31.823 0.151 0.000 0.998 20 V HN 0.995 nan 8.190 nan 0.000 0.424 21 T N 2.190 116.764 114.554 0.033 0.000 2.807 21 T HA 0.572 4.922 4.350 -0.000 0.000 0.279 21 T C -0.283 174.414 174.700 -0.004 0.000 0.993 21 T CA -0.630 61.480 62.100 0.017 0.000 0.970 21 T CB 1.765 70.665 68.868 0.054 0.000 0.950 21 T HN 0.496 nan 8.240 nan 0.000 0.441 22 M N 3.372 122.938 119.600 -0.057 0.000 2.664 22 M HA 0.238 4.718 4.480 -0.000 0.000 0.332 22 M C 0.258 176.594 176.300 0.060 0.000 1.354 22 M CA 0.555 55.834 55.300 -0.035 0.000 1.399 22 M CB -1.207 31.311 32.600 -0.135 0.000 1.224 22 M HN 1.180 nan 8.290 nan 0.000 0.479 23 E N 1.954 122.191 120.200 0.062 0.000 2.860 23 E HA -0.351 3.999 4.350 -0.000 0.000 0.323 23 E C 0.344 177.000 176.600 0.093 0.000 1.387 23 E CA 2.283 58.729 56.400 0.077 0.000 1.378 23 E CB -0.713 29.039 29.700 0.087 0.000 1.829 23 E HN 0.929 nan 8.360 nan 0.000 0.553 24 N N 0.180 118.943 118.700 0.105 0.000 2.467 24 N HA 0.033 4.773 4.740 -0.000 0.000 0.184 24 N C 0.226 175.826 175.510 0.150 0.000 1.106 24 N CA 0.284 53.391 53.050 0.095 0.000 0.892 24 N CB 0.116 38.636 38.487 0.055 0.000 0.969 24 N HN 0.114 nan 8.380 nan 0.000 0.454 25 F N 2.408 122.353 119.950 -0.008 0.000 2.413 25 F HA 0.399 4.926 4.527 -0.000 0.000 0.359 25 F C -0.245 175.537 175.800 -0.031 0.000 1.122 25 F CA -2.465 55.523 58.000 -0.021 0.000 1.160 25 F CB 0.076 39.061 39.000 -0.024 0.000 1.146 25 F HN -0.059 nan 8.300 nan 0.000 0.514 26 I N 8.299 129.118 120.570 0.414 0.000 2.372 26 I HA -0.056 4.114 4.170 -0.000 0.000 0.298 26 I C 1.398 177.568 176.117 0.089 0.000 1.137 26 I CA -0.043 61.365 61.300 0.180 0.000 1.314 26 I CB 0.395 38.465 38.000 0.117 0.000 1.444 26 I HN 0.610 nan 8.210 nan 0.000 0.541 27 M N 4.232 123.706 119.600 -0.209 0.000 2.160 27 M HA 0.015 4.495 4.480 -0.000 0.000 0.264 27 M C 0.593 176.492 176.300 -0.669 0.000 1.073 27 M CA 1.554 56.506 55.300 -0.581 0.000 1.142 27 M CB -0.293 31.855 32.600 -0.754 0.000 1.358 27 M HN 0.491 nan 8.290 nan 0.000 0.422 28 H N -0.177 118.875 119.070 -0.029 0.000 2.759 28 H HA 0.293 4.849 4.556 -0.000 0.000 0.354 28 H C 0.047 175.380 175.328 0.009 0.000 1.074 28 H CA -0.309 55.735 56.048 -0.007 0.000 1.226 28 H CB 1.261 31.014 29.762 -0.015 0.000 1.648 28 H HN 0.065 nan 8.280 nan 0.000 0.529 29 K N 0.943 121.418 120.400 0.125 0.000 2.356 29 K HA 0.109 4.429 4.320 -0.000 0.000 0.195 29 K C 0.092 176.729 176.600 0.062 0.000 1.037 29 K CA 0.403 56.736 56.287 0.075 0.000 1.014 29 K CB 0.604 33.137 32.500 0.054 0.000 0.815 29 K HN 0.328 nan 8.250 nan 0.000 0.507 30 N N 1.482 120.222 118.700 0.067 0.000 2.813 30 N HA 0.119 4.859 4.740 -0.000 0.000 0.282 30 N C -0.450 175.066 175.510 0.011 0.000 1.748 30 N CA -0.114 52.953 53.050 0.029 0.000 0.860 30 N CB 1.564 40.060 38.487 0.015 0.000 1.204 30 N HN 0.091 nan 8.380 nan 0.000 0.490 31 G N 0.345 109.157 108.800 0.020 0.000 2.580 31 G HA2 0.255 4.215 3.960 -0.000 0.000 0.278 31 G HA3 0.255 4.215 3.960 -0.000 0.000 0.278 31 G C -0.269 174.620 174.900 -0.019 0.000 1.212 31 G CA -0.260 44.840 45.100 -0.001 0.000 0.939 31 G HN 0.159 nan 8.290 nan 0.000 0.513 32 K N -0.260 120.127 120.400 -0.021 0.000 2.323 32 K HA 0.376 4.696 4.320 -0.000 0.000 0.259 32 K C -0.034 176.495 176.600 -0.119 0.000 0.947 32 K CA -0.581 55.622 56.287 -0.139 0.000 0.819 32 K CB 1.097 33.453 32.500 -0.239 0.000 1.109 32 K HN 0.428 nan 8.250 nan 0.000 0.429 33 K N 3.124 123.423 120.400 -0.168 0.000 2.438 33 K HA 0.152 4.472 4.320 -0.000 0.000 0.206 33 K C -0.575 175.996 176.600 -0.048 0.000 1.081 33 K CA -0.318 55.972 56.287 0.004 0.000 1.053 33 K CB 0.611 33.137 32.500 0.044 0.000 0.908 33 K HN 0.248 nan 8.250 nan 0.000 0.556 34 L N 0.807 121.805 121.223 -0.374 0.000 2.376 34 L HA 0.542 4.882 4.340 -0.000 0.000 0.275 34 L C -1.671 174.899 176.870 -0.500 0.000 0.987 34 L CA -0.524 54.192 54.840 -0.208 0.000 0.828 34 L CB 0.822 42.828 42.059 -0.088 0.000 1.249 34 L HN -0.122 nan 8.230 nan 0.000 0.409 35 F N 2.455 122.449 119.950 0.074 0.000 2.565 35 F HA 0.490 5.017 4.527 -0.000 0.000 0.313 35 F C -0.145 175.597 175.800 -0.097 0.000 1.091 35 F CA -0.557 57.440 58.000 -0.005 0.000 0.915 35 F CB 1.961 40.940 39.000 -0.035 0.000 1.208 35 F HN 0.475 nan 8.300 nan 0.000 0.453 36 Q N 3.435 123.114 119.800 -0.202 0.000 2.267 36 Q HA 0.461 4.801 4.340 -0.000 0.000 0.255 36 Q C 0.139 176.009 176.000 -0.217 0.000 0.923 36 Q CA -0.198 55.235 55.803 -0.616 0.000 0.925 36 Q CB 1.016 29.034 28.738 -1.201 0.000 1.195 36 Q HN 0.868 nan 8.270 nan 0.000 0.417 37 I N -0.708 119.777 120.570 -0.142 0.000 4.240 37 I HA 0.562 4.732 4.170 -0.000 0.000 0.331 37 I C -0.489 175.589 176.117 -0.066 0.000 1.381 37 I CA -0.342 60.915 61.300 -0.072 0.000 1.136 37 I CB 0.782 38.763 38.000 -0.032 0.000 1.137 37 I HN 0.393 nan 8.210 nan 0.000 0.411 38 D N -0.360 119.986 120.400 -0.090 0.000 2.764 38 D HA 0.175 4.815 4.640 -0.000 0.000 0.293 38 D C 0.652 176.885 176.300 -0.110 0.000 1.287 38 D CA 0.035 53.999 54.000 -0.059 0.000 0.768 38 D CB 1.537 42.340 40.800 0.006 0.000 1.288 38 D HN -0.106 nan 8.370 nan 0.000 0.426 39 T N -0.054 114.413 114.554 -0.145 0.000 2.665 39 T HA -0.163 4.187 4.350 -0.000 0.000 0.268 39 T C 0.942 175.333 174.700 -0.515 0.000 1.035 39 T CA 1.634 63.495 62.100 -0.398 0.000 1.151 39 T CB -0.301 68.232 68.868 -0.559 0.000 0.862 39 T HN 0.403 nan 8.240 nan 0.000 0.438 40 Y N 1.114 121.470 120.300 0.093 0.000 2.713 40 Y HA 0.407 4.956 4.550 -0.000 0.000 0.269 40 Y C 0.182 176.171 175.900 0.148 0.000 1.106 40 Y CA -0.763 57.415 58.100 0.130 0.000 1.174 40 Y CB 0.155 38.677 38.460 0.103 0.000 1.186 40 Y HN -0.002 nan 8.280 nan 0.000 0.555 41 T N -0.093 114.590 114.554 0.214 0.000 2.881 41 T HA 0.719 5.069 4.350 -0.000 0.000 0.290 41 T C 0.182 174.991 174.700 0.182 0.000 1.000 41 T CA -0.819 61.396 62.100 0.191 0.000 0.978 41 T CB 1.882 70.820 68.868 0.117 0.000 0.997 41 T HN 0.363 nan 8.240 nan 0.000 0.443 42 G N 1.547 110.506 108.800 0.263 0.000 2.533 42 G HA2 0.759 4.719 3.960 -0.000 0.000 0.304 42 G HA3 0.759 4.719 3.960 -0.000 0.000 0.304 42 G C -1.431 173.593 174.900 0.205 0.000 1.263 42 G CA -0.756 44.524 45.100 0.300 0.000 0.964 42 G HN 0.701 nan 8.290 nan 0.000 0.479 43 M N 1.454 121.176 119.600 0.203 0.000 2.386 43 M HA 0.542 5.022 4.480 -0.000 0.000 0.293 43 M C -0.427 175.999 176.300 0.211 0.000 1.120 43 M CA -0.654 54.747 55.300 0.168 0.000 0.909 43 M CB 2.496 35.164 32.600 0.114 0.000 1.661 43 M HN 0.702 nan 8.290 nan 0.000 0.452 44 T N 3.025 117.675 114.554 0.159 0.000 2.856 44 T HA 0.770 5.120 4.350 -0.000 0.000 0.283 44 T C -0.507 174.275 174.700 0.136 0.000 1.008 44 T CA -0.810 61.383 62.100 0.154 0.000 0.997 44 T CB 1.093 70.022 68.868 0.102 0.000 0.992 44 T HN 0.669 nan 8.240 nan 0.000 0.454 45 I N 0.242 120.905 120.570 0.156 0.000 2.530 45 I HA 0.931 5.101 4.170 -0.000 0.000 0.297 45 I C -0.516 175.658 176.117 0.094 0.000 1.011 45 I CA -1.444 59.925 61.300 0.114 0.000 1.107 45 I CB 1.741 39.816 38.000 0.125 0.000 1.285 45 I HN 0.954 nan 8.210 nan 0.000 0.436 46 A N 3.818 126.682 122.820 0.072 0.000 2.515 46 A HA 1.008 5.328 4.320 -0.000 0.000 0.298 46 A C -0.038 177.581 177.584 0.057 0.000 1.059 46 A CA -0.082 51.995 52.037 0.067 0.000 0.698 46 A CB 1.223 20.264 19.000 0.068 0.000 1.289 46 A HN 1.980 nan 8.150 nan 0.000 0.404 47 G N -0.625 108.208 108.800 0.055 0.000 2.396 47 G HA2 0.355 4.315 3.960 -0.000 0.000 0.254 47 G HA3 0.355 4.315 3.960 -0.000 0.000 0.254 47 G C -0.694 174.233 174.900 0.045 0.000 1.248 47 G CA -0.327 44.802 45.100 0.049 0.000 1.033 47 G HN 1.989 nan 8.290 nan 0.000 0.502 48 L N 0.709 121.957 121.223 0.042 0.000 2.559 48 L HA 0.336 4.676 4.340 -0.000 0.000 0.274 48 L C 1.950 178.840 176.870 0.032 0.000 1.205 48 L CA 0.856 55.717 54.840 0.034 0.000 0.907 48 L CB 1.078 43.156 42.059 0.031 0.000 1.153 48 L HN 0.746 nan 8.230 nan 0.000 0.490 49 V N 5.329 125.259 119.914 0.028 0.000 2.343 49 V HA -0.209 3.911 4.120 -0.000 0.000 0.247 49 V C 2.136 178.231 176.094 0.003 0.000 1.051 49 V CA 2.138 64.452 62.300 0.023 0.000 1.036 49 V CB -1.327 30.513 31.823 0.029 0.000 0.654 49 V HN 1.068 nan 8.190 nan 0.000 0.451 50 G N -0.189 108.611 108.800 0.001 0.000 2.446 50 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.217 50 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.217 50 G C 1.234 176.128 174.900 -0.010 0.000 1.168 50 G CA 1.108 46.201 45.100 -0.012 0.000 0.771 50 G HN 0.504 nan 8.290 nan 0.000 0.551 51 D N 1.023 121.440 120.400 0.029 0.000 2.117 51 D HA -0.039 4.601 4.640 -0.000 0.000 0.197 51 D C 2.820 179.131 176.300 0.019 0.000 0.987 51 D CA 1.272 55.337 54.000 0.108 0.000 0.829 51 D CB -0.547 40.361 40.800 0.180 0.000 0.961 51 D HN 0.307 nan 8.370 nan 0.000 0.460 52 A N 0.747 123.558 122.820 -0.015 0.000 1.877 52 A HA -0.241 4.079 4.320 -0.000 0.000 0.216 52 A C 2.137 179.624 177.584 -0.161 0.000 1.186 52 A CA 1.563 53.558 52.037 -0.069 0.000 0.620 52 A CB -0.645 18.345 19.000 -0.016 0.000 0.822 52 A HN 0.224 nan 8.150 nan 0.000 0.443 53 Q N -0.638 119.076 119.800 -0.144 0.000 2.119 53 Q HA -0.083 4.257 4.340 -0.000 0.000 0.201 53 Q C 2.161 178.004 176.000 -0.262 0.000 0.972 53 Q CA 1.405 57.080 55.803 -0.212 0.000 0.847 53 Q CB -0.318 28.343 28.738 -0.128 0.000 0.903 53 Q HN 0.483 nan 8.270 nan 0.000 0.433 54 V N 1.331 121.098 119.914 -0.245 0.000 2.255 54 V HA -0.290 3.830 4.120 -0.000 0.000 0.247 54 V C 2.207 177.934 176.094 -0.613 0.000 1.051 54 V CA 1.692 63.754 62.300 -0.397 0.000 1.018 54 V CB -0.519 31.112 31.823 -0.320 0.000 0.641 54 V HN 0.371 nan 8.190 nan 0.000 0.445 55 L N -0.572 120.349 121.223 -0.504 0.000 2.083 55 L HA -0.162 4.178 4.340 -0.000 0.000 0.209 55 L C 2.449 179.123 176.870 -0.326 0.000 1.083 55 L CA 1.063 55.618 54.840 -0.475 0.000 0.752 55 L CB -0.638 41.160 42.059 -0.435 0.000 0.899 55 L HN 0.215 nan 8.230 nan 0.000 0.433 56 V N -0.139 119.565 119.914 -0.351 0.000 2.407 56 V HA -0.275 3.845 4.120 -0.000 0.000 0.248 56 V C 2.606 178.538 176.094 -0.269 0.000 1.055 56 V CA 1.737 63.806 62.300 -0.386 0.000 1.049 56 V CB -0.601 30.767 31.823 -0.759 0.000 0.662 56 V HN 0.436 nan 8.190 nan 0.000 0.455 57 R N -1.342 119.014 120.500 -0.240 0.000 2.090 57 R HA -0.081 4.259 4.340 -0.000 0.000 0.228 57 R C 2.341 178.672 176.300 0.052 0.000 1.110 57 R CA 1.560 57.597 56.100 -0.105 0.000 0.973 57 R CB -0.406 29.841 30.300 -0.089 0.000 0.869 57 R HN 0.570 nan 8.270 nan 0.000 0.440 58 Y N 0.115 120.348 120.300 -0.110 0.000 2.145 58 Y HA -0.209 4.341 4.550 -0.000 0.000 0.286 58 Y C 2.624 178.467 175.900 -0.095 0.000 1.145 58 Y CA 0.162 58.207 58.100 -0.091 0.000 1.148 58 Y CB -0.077 38.323 38.460 -0.100 0.000 0.981 58 Y HN -0.028 nan 8.280 nan 0.000 0.507 59 M N 0.617 120.251 119.600 0.056 0.000 2.108 59 M HA -0.218 4.262 4.480 -0.000 0.000 0.261 59 M C 1.868 178.156 176.300 -0.019 0.000 1.066 59 M CA 1.572 56.865 55.300 -0.012 0.000 1.107 59 M CB -1.027 31.539 32.600 -0.057 0.000 1.356 59 M HN 0.201 nan 8.290 nan 0.000 0.406 60 K N -0.022 120.359 120.400 -0.031 0.000 2.032 60 K HA -0.112 4.208 4.320 -0.000 0.000 0.209 60 K C 2.137 178.733 176.600 -0.007 0.000 1.048 60 K CA 1.619 57.888 56.287 -0.029 0.000 0.927 60 K CB -0.274 32.201 32.500 -0.042 0.000 0.712 60 K HN 0.315 nan 8.250 nan 0.000 0.441 61 A N 1.486 124.313 122.820 0.011 0.000 1.845 61 A HA -0.219 4.101 4.320 -0.000 0.000 0.215 61 A C 2.121 179.711 177.584 0.009 0.000 1.195 61 A CA 1.880 53.924 52.037 0.011 0.000 0.616 61 A CB -0.529 18.483 19.000 0.020 0.000 0.832 61 A HN 0.300 nan 8.150 nan 0.000 0.443 62 E N 0.320 120.523 120.200 0.006 0.000 2.110 62 E HA -0.104 4.246 4.350 -0.000 0.000 0.193 62 E C 1.802 178.426 176.600 0.039 0.000 0.988 62 E CA 1.184 57.589 56.400 0.009 0.000 0.804 62 E CB -0.425 29.266 29.700 -0.015 0.000 0.745 62 E HN 0.575 nan 8.360 nan 0.000 0.458 63 L N 0.232 121.464 121.223 0.016 0.000 2.156 63 L HA -0.067 4.273 4.340 -0.000 0.000 0.208 63 L C 2.611 179.525 176.870 0.073 0.000 1.095 63 L CA 1.534 56.390 54.840 0.027 0.000 0.770 63 L CB -0.465 41.586 42.059 -0.015 0.000 0.914 63 L HN 0.310 nan 8.230 nan 0.000 0.439 64 E N 0.710 120.935 120.200 0.043 0.000 2.046 64 E HA -0.257 4.093 4.350 -0.000 0.000 0.190 64 E C 2.240 178.870 176.600 0.050 0.000 0.982 64 E CA 0.927 57.349 56.400 0.037 0.000 0.800 64 E CB 0.018 29.725 29.700 0.012 0.000 0.756 64 E HN 0.251 nan 8.360 nan 0.000 0.449 65 L N 0.543 121.795 121.223 0.047 0.000 2.042 65 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 65 L C 2.230 179.134 176.870 0.056 0.000 1.076 65 L CA 1.952 56.813 54.840 0.036 0.000 0.749 65 L CB -0.970 41.103 42.059 0.024 0.000 0.893 65 L HN 0.297 nan 8.230 nan 0.000 0.432 66 Y N 0.443 120.733 120.300 -0.018 0.000 2.165 66 Y HA -0.300 4.250 4.550 -0.000 0.000 0.286 66 Y C 2.931 178.828 175.900 -0.006 0.000 1.155 66 Y CA 2.380 60.471 58.100 -0.014 0.000 1.164 66 Y CB -0.235 38.216 38.460 -0.015 0.000 0.978 66 Y HN 0.259 nan 8.280 nan 0.000 0.513 67 R N 0.106 120.712 120.500 0.177 0.000 2.096 67 R HA -0.148 4.192 4.340 -0.000 0.000 0.235 67 R C 2.069 178.373 176.300 0.006 0.000 1.127 67 R CA 1.796 57.961 56.100 0.108 0.000 0.968 67 R CB -0.431 29.937 30.300 0.113 0.000 0.861 67 R HN 0.473 nan 8.270 nan 0.000 0.440 68 L N 0.249 121.469 121.223 -0.005 0.000 2.093 68 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 68 L C 2.466 179.299 176.870 -0.063 0.000 1.085 68 L CA 1.365 56.190 54.840 -0.025 0.000 0.755 68 L CB -0.312 41.738 42.059 -0.016 0.000 0.904 68 L HN 0.299 nan 8.230 nan 0.000 0.435 69 Q N -0.554 119.180 119.800 -0.109 0.000 2.187 69 Q HA -0.108 4.232 4.340 -0.000 0.000 0.199 69 Q C 2.078 177.958 176.000 -0.200 0.000 0.957 69 Q CA 0.988 56.700 55.803 -0.151 0.000 0.857 69 Q CB 0.152 28.777 28.738 -0.188 0.000 0.929 69 Q HN 0.236 nan 8.270 nan 0.000 0.453 70 R N -0.270 120.061 120.500 -0.281 0.000 2.265 70 R HA 0.197 4.537 4.340 -0.000 0.000 0.194 70 R C 0.116 176.350 176.300 -0.110 0.000 0.931 70 R CA 0.146 56.092 56.100 -0.257 0.000 1.032 70 R CB 0.407 30.442 30.300 -0.442 0.000 0.980 70 R HN 0.054 nan 8.270 nan 0.000 0.497 71 R N -1.150 119.308 120.500 -0.070 0.000 3.953 71 R HA -0.148 4.192 4.340 -0.000 0.000 0.340 71 R C -0.540 175.773 176.300 0.021 0.000 1.195 71 R CA 1.083 57.174 56.100 -0.015 0.000 0.929 71 R CB -2.329 27.962 30.300 -0.015 0.000 1.402 71 R HN 0.227 nan 8.270 nan 0.000 0.540 72 V N -3.053 116.887 119.914 0.042 0.000 3.078 72 V HA 0.557 4.677 4.120 -0.000 0.000 0.311 72 V C -0.152 176.048 176.094 0.177 0.000 1.138 72 V CA -1.216 61.145 62.300 0.100 0.000 1.007 72 V CB 2.330 34.210 31.823 0.094 0.000 1.045 72 V HN 0.171 nan 8.190 nan 0.000 0.432 73 N N 2.291 121.102 118.700 0.185 0.000 2.508 73 N HA 0.395 5.135 4.740 -0.000 0.000 0.264 73 N C -0.065 175.564 175.510 0.198 0.000 1.216 73 N CA -0.226 52.946 53.050 0.204 0.000 0.943 73 N CB 0.784 39.400 38.487 0.214 0.000 1.113 73 N HN 0.925 nan 8.380 nan 0.000 0.447 74 M N 2.653 122.316 119.600 0.104 0.000 2.260 74 M HA 0.092 4.572 4.480 -0.000 0.000 0.348 74 M C -2.170 174.090 176.300 -0.067 0.000 1.342 74 M CA -0.962 54.229 55.300 -0.182 0.000 1.040 74 M CB 0.520 32.809 32.600 -0.517 0.000 1.810 74 M HN 0.322 nan 8.290 nan 0.000 0.453 75 P HA -0.047 nan 4.420 nan 0.000 0.267 75 P C 0.567 177.817 177.300 -0.083 0.000 1.200 75 P CA -0.275 62.805 63.100 -0.033 0.000 0.772 75 P CB 0.337 32.013 31.700 -0.040 0.000 0.855 76 I N 1.991 122.550 120.570 -0.019 0.000 2.163 76 I HA -0.215 3.955 4.170 -0.000 0.000 0.243 76 I C 2.064 178.024 176.117 -0.261 0.000 1.085 76 I CA 1.745 63.031 61.300 -0.023 0.000 1.347 76 I CB -1.420 36.699 38.000 0.198 0.000 1.044 76 I HN 0.560 nan 8.210 nan 0.000 0.408 77 E N 0.909 120.930 120.200 -0.299 0.000 2.130 77 E HA -0.228 4.121 4.350 -0.000 0.000 0.196 77 E C 2.288 178.624 176.600 -0.440 0.000 0.998 77 E CA 1.526 57.612 56.400 -0.524 0.000 0.806 77 E CB 0.049 29.626 29.700 -0.205 0.000 0.738 77 E HN 0.480 nan 8.360 nan 0.000 0.459 78 A N 0.193 122.842 122.820 -0.286 0.000 1.902 78 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 78 A C 2.392 179.802 177.584 -0.290 0.000 1.181 78 A CA 1.441 53.323 52.037 -0.258 0.000 0.623 78 A CB -0.663 18.187 19.000 -0.251 0.000 0.818 78 A HN 0.216 nan 8.150 nan 0.000 0.443 79 V N -0.067 119.671 119.914 -0.294 0.000 2.392 79 V HA -0.290 3.830 4.120 -0.000 0.000 0.249 79 V C 2.995 178.929 176.094 -0.267 0.000 1.059 79 V CA 2.054 64.205 62.300 -0.248 0.000 1.051 79 V CB -1.260 30.456 31.823 -0.177 0.000 0.658 79 V HN 0.626 nan 8.190 nan 0.000 0.455 80 A N -0.164 122.406 122.820 -0.417 0.000 1.897 80 A HA -0.164 4.156 4.320 -0.000 0.000 0.215 80 A C 2.391 179.793 177.584 -0.302 0.000 1.181 80 A CA 2.177 53.944 52.037 -0.449 0.000 0.620 80 A CB -0.862 17.548 19.000 -0.983 0.000 0.821 80 A HN 0.506 nan 8.150 nan 0.000 0.443 81 T N 0.232 114.608 114.554 -0.297 0.000 2.867 81 T HA -0.098 4.252 4.350 -0.000 0.000 0.268 81 T C 1.800 176.418 174.700 -0.137 0.000 1.057 81 T CA 1.341 63.330 62.100 -0.185 0.000 1.136 81 T CB -0.316 68.454 68.868 -0.162 0.000 0.874 81 T HN 0.290 nan 8.240 nan 0.000 0.466 82 L N 1.073 122.205 121.223 -0.152 0.000 1.994 82 L HA 0.069 4.409 4.340 -0.000 0.000 0.208 82 L C 2.186 178.999 176.870 -0.095 0.000 1.071 82 L CA 1.603 56.374 54.840 -0.115 0.000 0.745 82 L CB -0.819 41.160 42.059 -0.133 0.000 0.892 82 L HN 0.209 nan 8.230 nan 0.000 0.431 83 L N -1.247 119.908 121.223 -0.114 0.000 2.042 83 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 83 L C 2.702 179.527 176.870 -0.074 0.000 1.076 83 L CA 1.484 56.265 54.840 -0.098 0.000 0.749 83 L CB -0.639 41.356 42.059 -0.107 0.000 0.893 83 L HN 0.369 nan 8.230 nan 0.000 0.432 84 S N -0.026 115.627 115.700 -0.078 0.000 2.353 84 S HA -0.209 4.261 4.470 -0.000 0.000 0.222 84 S C 1.830 176.409 174.600 -0.036 0.000 1.035 84 S CA 1.737 59.905 58.200 -0.053 0.000 1.025 84 S CB -0.215 62.947 63.200 -0.063 0.000 0.902 84 S HN 0.457 nan 8.310 nan 0.000 0.440 85 N N 0.917 119.593 118.700 -0.040 0.000 2.104 85 N HA -0.062 4.678 4.740 -0.000 0.000 0.190 85 N C 1.823 177.333 175.510 0.000 0.000 1.024 85 N CA 1.344 54.382 53.050 -0.021 0.000 0.853 85 N CB -0.465 38.007 38.487 -0.025 0.000 1.008 85 N HN 0.478 nan 8.380 nan 0.000 0.424 86 M N -0.029 119.571 119.600 -0.000 0.000 2.108 86 M HA -0.151 4.329 4.480 -0.000 0.000 0.261 86 M C 1.609 177.970 176.300 0.101 0.000 1.066 86 M CA 1.308 56.633 55.300 0.042 0.000 1.107 86 M CB -0.173 32.432 32.600 0.008 0.000 1.356 86 M HN 0.045 nan 8.290 nan 0.000 0.406 87 L N -0.036 121.225 121.223 0.064 0.000 2.131 87 L HA -0.080 4.260 4.340 -0.000 0.000 0.206 87 L C 2.142 179.051 176.870 0.065 0.000 1.087 87 L CA 1.463 56.374 54.840 0.119 0.000 0.767 87 L CB -1.128 40.965 42.059 0.057 0.000 0.917 87 L HN 0.390 nan 8.230 nan 0.000 0.441 88 N N -0.404 118.305 118.700 0.014 0.000 2.244 88 N HA -0.197 4.543 4.740 -0.000 0.000 0.183 88 N C 1.739 177.232 175.510 -0.028 0.000 1.016 88 N CA 0.846 53.880 53.050 -0.027 0.000 0.866 88 N CB 0.200 38.668 38.487 -0.032 0.000 0.980 88 N HN 0.467 nan 8.380 nan 0.000 0.430 89 Q N 0.066 119.873 119.800 0.011 0.000 2.135 89 Q HA -0.108 4.232 4.340 -0.000 0.000 0.204 89 Q C 1.389 177.401 176.000 0.020 0.000 0.981 89 Q CA 1.410 57.225 55.803 0.020 0.000 0.856 89 Q CB 0.155 28.917 28.738 0.040 0.000 0.902 89 Q HN 0.368 nan 8.270 nan 0.000 0.425 90 V N -1.620 118.311 119.914 0.028 0.000 2.933 90 V HA 0.151 4.271 4.120 -0.000 0.000 0.374 90 V C 1.138 177.205 176.094 -0.044 0.000 1.321 90 V CA -0.208 62.094 62.300 0.004 0.000 1.290 90 V CB -0.150 31.669 31.823 -0.006 0.000 1.346 90 V HN 0.237 nan 8.190 nan 0.000 0.560 91 K N -0.217 120.108 120.400 -0.125 0.000 2.147 91 K HA -0.141 4.179 4.320 -0.000 0.000 0.205 91 K C 1.455 177.907 176.600 -0.247 0.000 1.049 91 K CA 1.996 58.142 56.287 -0.236 0.000 0.936 91 K CB -0.592 31.667 32.500 -0.402 0.000 0.722 91 K HN 0.570 nan 8.250 nan 0.000 0.446 92 Y N 0.282 120.579 120.300 -0.005 0.000 2.511 92 Y HA 0.224 4.774 4.550 -0.000 0.000 0.279 92 Y C 1.037 176.921 175.900 -0.026 0.000 1.157 92 Y CA -0.087 58.006 58.100 -0.012 0.000 1.300 92 Y CB 0.424 38.879 38.460 -0.009 0.000 1.052 92 Y HN -0.031 nan 8.280 nan 0.000 0.529 93 M N 1.447 121.082 119.600 0.059 0.000 3.287 93 M HA 0.238 4.717 4.480 -0.000 0.000 0.336 93 M C -2.744 173.493 176.300 -0.105 0.000 1.573 93 M CA -1.484 53.808 55.300 -0.013 0.000 0.609 93 M CB 1.151 33.739 32.600 -0.020 0.000 1.421 93 M HN -0.174 nan 8.290 nan 0.000 0.476 94 P HA 0.131 nan 4.420 nan 0.000 0.276 94 P C -1.216 175.996 177.300 -0.148 0.000 1.252 94 P CA -0.083 62.964 63.100 -0.088 0.000 0.802 94 P CB 0.569 32.258 31.700 -0.018 0.000 1.035 95 Y N 0.410 120.701 120.300 -0.015 0.000 2.480 95 Y HA 0.149 4.699 4.550 -0.000 0.000 0.341 95 Y C 1.419 177.309 175.900 -0.017 0.000 1.031 95 Y CA -0.083 58.004 58.100 -0.022 0.000 1.295 95 Y CB 0.147 38.588 38.460 -0.032 0.000 1.162 95 Y HN 0.030 nan 8.280 nan 0.000 0.523 96 M N 6.634 126.299 119.600 0.107 0.000 3.213 96 M HA 0.306 4.786 4.480 -0.000 0.000 0.275 96 M C -0.771 175.572 176.300 0.071 0.000 1.424 96 M CA -0.299 55.041 55.300 0.067 0.000 1.561 96 M CB -0.863 31.761 32.600 0.039 0.000 1.109 96 M HN 0.468 nan 8.290 nan 0.000 0.552 97 V N -0.152 119.808 119.914 0.077 0.000 3.188 97 V HA 0.612 4.732 4.120 -0.000 0.000 0.305 97 V C -1.321 174.802 176.094 0.048 0.000 1.232 97 V CA -0.899 61.436 62.300 0.058 0.000 1.043 97 V CB 2.588 34.439 31.823 0.046 0.000 1.068 97 V HN 0.646 nan 8.190 nan 0.000 0.439 98 Q N 1.553 121.380 119.800 0.046 0.000 2.340 98 Q HA 0.764 5.104 4.340 -0.000 0.000 0.268 98 Q C -1.614 174.414 176.000 0.048 0.000 1.031 98 Q CA -0.615 55.217 55.803 0.048 0.000 0.804 98 Q CB 2.475 31.248 28.738 0.058 0.000 1.286 98 Q HN 0.780 nan 8.270 nan 0.000 0.448 99 L N 3.030 124.279 121.223 0.044 0.000 2.362 99 L HA 0.603 4.943 4.340 -0.000 0.000 0.271 99 L C -0.848 176.065 176.870 0.071 0.000 1.002 99 L CA -0.844 54.024 54.840 0.047 0.000 0.818 99 L CB 1.628 43.696 42.059 0.015 0.000 1.298 99 L HN 0.390 nan 8.230 nan 0.000 0.420 100 L N 3.172 124.446 121.223 0.084 0.000 2.322 100 L HA 0.610 4.950 4.340 -0.000 0.000 0.281 100 L C -0.805 176.135 176.870 0.117 0.000 1.014 100 L CA -0.796 54.106 54.840 0.104 0.000 0.815 100 L CB 2.165 44.281 42.059 0.094 0.000 1.247 100 L HN 0.278 nan 8.230 nan 0.000 0.421 101 V N 2.185 122.188 119.914 0.149 0.000 2.444 101 V HA 0.751 4.871 4.120 -0.000 0.000 0.294 101 V C 0.262 176.488 176.094 0.220 0.000 1.022 101 V CA -0.413 61.979 62.300 0.155 0.000 0.850 101 V CB 1.728 33.612 31.823 0.102 0.000 0.992 101 V HN 0.890 nan 8.190 nan 0.000 0.426 102 G N 2.228 111.146 108.800 0.197 0.000 2.638 102 G HA2 0.852 4.812 3.960 -0.000 0.000 0.302 102 G HA3 0.852 4.812 3.960 -0.000 0.000 0.302 102 G C -0.461 174.567 174.900 0.212 0.000 1.365 102 G CA -0.135 45.087 45.100 0.203 0.000 0.987 102 G HN 1.172 nan 8.290 nan 0.000 0.495 103 G N -0.345 108.588 108.800 0.223 0.000 2.430 103 G HA2 0.492 4.452 3.960 -0.000 0.000 0.300 103 G HA3 0.492 4.452 3.960 -0.000 0.000 0.300 103 G C -1.794 173.229 174.900 0.205 0.000 1.330 103 G CA -0.718 44.519 45.100 0.229 0.000 0.813 103 G HN 0.641 nan 8.290 nan 0.000 0.487 104 I N 1.873 122.560 120.570 0.194 0.000 2.418 104 I HA 0.378 4.548 4.170 -0.000 0.000 0.287 104 I C -0.373 175.784 176.117 0.066 0.000 1.008 104 I CA -0.535 60.819 61.300 0.090 0.000 1.104 104 I CB 1.401 39.396 38.000 -0.009 0.000 1.264 104 I HN 0.844 nan 8.210 nan 0.000 0.438 105 D N 3.093 123.555 120.400 0.103 0.000 3.435 105 D HA 0.043 4.683 4.640 -0.000 0.000 0.209 105 D C 1.424 177.731 176.300 0.011 0.000 1.157 105 D CA 0.489 54.525 54.000 0.059 0.000 1.322 105 D CB -0.406 40.468 40.800 0.123 0.000 0.924 105 D HN 0.444 nan 8.370 nan 0.000 0.180 106 T N -2.402 112.190 114.554 0.063 0.000 3.072 106 T HA 0.444 4.794 4.350 -0.000 0.000 0.266 106 T C 0.731 175.435 174.700 0.006 0.000 1.127 106 T CA 0.480 62.599 62.100 0.031 0.000 1.107 106 T CB -0.351 68.548 68.868 0.052 0.000 0.910 106 T HN 0.622 nan 8.240 nan 0.000 0.513 107 A N 0.912 123.728 122.820 -0.007 0.000 2.581 107 A HA 0.749 5.069 4.320 -0.000 0.000 0.290 107 A C -3.247 174.137 177.584 -0.335 0.000 1.119 107 A CA -1.952 49.988 52.037 -0.163 0.000 0.670 107 A CB 0.751 19.635 19.000 -0.194 0.000 1.280 107 A HN 0.100 nan 8.150 nan 0.000 0.425 108 P HA 0.527 nan 4.420 nan 0.000 0.278 108 P C -1.170 175.777 177.300 -0.590 0.000 1.238 108 P CA 0.269 63.194 63.100 -0.291 0.000 0.794 108 P CB 0.506 32.123 31.700 -0.138 0.000 0.955 109 H N -0.369 118.726 119.070 0.041 0.000 2.996 109 H HA 0.451 5.007 4.556 -0.000 0.000 0.368 109 H C -1.233 174.100 175.328 0.007 0.000 1.185 109 H CA -0.693 55.349 56.048 -0.011 0.000 1.160 109 H CB 1.774 31.589 29.762 0.088 0.000 1.820 109 H HN 0.060 nan 8.280 nan 0.000 0.547 110 V N 3.409 123.320 119.914 -0.006 0.000 2.577 110 V HA 0.333 4.453 4.120 -0.000 0.000 0.303 110 V C -0.885 175.108 176.094 -0.168 0.000 1.042 110 V CA -0.584 61.724 62.300 0.012 0.000 0.872 110 V CB 1.408 33.235 31.823 0.007 0.000 0.998 110 V HN 0.479 nan 8.190 nan 0.000 0.423 111 F N 2.205 122.188 119.950 0.054 0.000 2.508 111 F HA 0.692 5.219 4.527 -0.000 0.000 0.325 111 F C 0.472 176.289 175.800 0.029 0.000 1.090 111 F CA -0.408 57.609 58.000 0.029 0.000 0.945 111 F CB 2.291 41.297 39.000 0.010 0.000 1.156 111 F HN 0.415 nan 8.300 nan 0.000 0.463 112 S N 3.804 119.629 115.700 0.208 0.000 2.502 112 S HA 0.835 5.305 4.470 -0.000 0.000 0.304 112 S C -1.068 173.605 174.600 0.120 0.000 1.097 112 S CA -0.391 57.890 58.200 0.135 0.000 1.045 112 S CB 0.395 63.656 63.200 0.101 0.000 1.019 112 S HN 0.503 nan 8.310 nan 0.000 0.481 113 I N 3.833 124.455 120.570 0.087 0.000 2.582 113 I HA 0.392 4.562 4.170 -0.000 0.000 0.292 113 I C -0.946 175.195 176.117 0.040 0.000 1.066 113 I CA -0.838 60.495 61.300 0.055 0.000 1.053 113 I CB 2.342 40.360 38.000 0.030 0.000 1.241 113 I HN 0.681 nan 8.210 nan 0.000 0.421 114 D N 4.537 124.955 120.400 0.030 0.000 2.494 114 D HA 0.479 5.119 4.640 -0.000 0.000 0.259 114 D C 0.717 177.031 176.300 0.024 0.000 1.109 114 D CA -0.759 53.257 54.000 0.027 0.000 1.040 114 D CB 1.330 42.143 40.800 0.021 0.000 1.175 114 D HN 0.494 nan 8.370 nan 0.000 0.584 115 A N -0.675 122.162 122.820 0.029 0.000 2.239 115 A HA 0.320 4.640 4.320 -0.000 0.000 0.209 115 A C 1.561 179.157 177.584 0.019 0.000 1.171 115 A CA 1.088 53.150 52.037 0.041 0.000 0.768 115 A CB -0.929 18.099 19.000 0.047 0.000 0.790 115 A HN 0.642 nan 8.150 nan 0.000 0.478 116 A N -2.197 120.620 122.820 -0.005 0.000 2.430 116 A HA 0.477 4.797 4.320 -0.000 0.000 0.243 116 A C 1.557 179.124 177.584 -0.029 0.000 1.254 116 A CA 0.916 52.929 52.037 -0.039 0.000 0.914 116 A CB -0.444 18.523 19.000 -0.056 0.000 0.998 116 A HN 1.699 nan 8.150 nan 0.000 0.515 117 G N -0.988 107.807 108.800 -0.009 0.000 2.157 117 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.248 117 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.248 117 G C 0.759 175.654 174.900 -0.009 0.000 0.979 117 G CA 0.165 45.258 45.100 -0.012 0.000 0.650 117 G HN 1.493 nan 8.290 nan 0.000 0.529 118 G N 0.127 108.926 108.800 -0.002 0.000 2.254 118 G HA2 0.484 4.444 3.960 -0.000 0.000 0.253 118 G HA3 0.484 4.444 3.960 -0.000 0.000 0.253 118 G C 0.185 175.101 174.900 0.026 0.000 1.246 118 G CA 1.207 46.312 45.100 0.009 0.000 0.946 118 G HN 1.299 nan 8.290 nan 0.000 0.474 119 S N 1.312 117.036 115.700 0.040 0.000 2.532 119 S HA 0.670 5.140 4.470 -0.000 0.000 0.299 119 S C -0.637 174.044 174.600 0.136 0.000 1.105 119 S CA -0.624 57.629 58.200 0.087 0.000 1.018 119 S CB 1.522 64.755 63.200 0.056 0.000 1.021 119 S HN 0.583 nan 8.310 nan 0.000 0.483 120 V N 4.315 124.329 119.914 0.166 0.000 2.760 120 V HA 0.495 4.615 4.120 -0.000 0.000 0.309 120 V C -0.152 175.975 176.094 0.055 0.000 1.077 120 V CA -0.891 61.478 62.300 0.115 0.000 0.910 120 V CB 1.841 33.686 31.823 0.037 0.000 1.008 120 V HN 0.941 nan 8.190 nan 0.000 0.424 121 E N 2.584 122.711 120.200 -0.122 0.000 2.313 121 E HA 0.458 4.808 4.350 -0.000 0.000 0.272 121 E C -1.287 175.145 176.600 -0.280 0.000 1.038 121 E CA -0.237 55.848 56.400 -0.525 0.000 0.863 121 E CB 1.206 30.444 29.700 -0.770 0.000 1.060 121 E HN 0.751 nan 8.360 nan 0.000 0.402 122 D N 1.873 122.107 120.400 -0.277 0.000 2.622 122 D HA 0.107 4.747 4.640 -0.000 0.000 0.255 122 D C 0.825 176.997 176.300 -0.214 0.000 1.246 122 D CA -0.517 53.353 54.000 -0.217 0.000 0.795 122 D CB 1.187 41.872 40.800 -0.191 0.000 1.369 122 D HN 0.527 nan 8.370 nan 0.000 0.425 123 I N -0.817 119.603 120.570 -0.250 0.000 2.546 123 I HA 0.071 4.241 4.170 -0.000 0.000 0.255 123 I C 0.122 176.131 176.117 -0.179 0.000 1.163 123 I CA 0.758 61.948 61.300 -0.184 0.000 1.457 123 I CB -0.242 37.683 38.000 -0.126 0.000 1.092 123 I HN 0.286 nan 8.210 nan 0.000 0.434 124 Y N -0.002 120.143 120.300 -0.259 0.000 2.638 124 Y HA 0.881 5.431 4.550 -0.000 0.000 0.335 124 Y C -0.906 174.888 175.900 -0.178 0.000 1.155 124 Y CA -1.405 56.532 58.100 -0.272 0.000 1.046 124 Y CB 0.668 38.844 38.460 -0.473 0.000 1.303 124 Y HN 0.073 nan 8.280 nan 0.000 0.460 125 A N 0.916 123.765 122.820 0.049 0.000 2.610 125 A HA 0.831 5.151 4.320 -0.000 0.000 0.291 125 A C -1.409 176.094 177.584 -0.136 0.000 1.086 125 A CA -0.167 51.879 52.037 0.015 0.000 0.677 125 A CB 1.500 20.550 19.000 0.085 0.000 1.278 125 A HN 1.298 nan 8.150 nan 0.000 0.414 126 S N -0.954 114.644 115.700 -0.171 0.000 2.618 126 S HA 0.927 5.397 4.470 -0.000 0.000 0.277 126 S C -0.570 174.109 174.600 0.132 0.000 1.138 126 S CA 0.398 58.539 58.200 -0.099 0.000 0.844 126 S CB 1.805 64.826 63.200 -0.299 0.000 1.127 126 S HN 2.226 nan 8.310 nan 0.000 0.474 127 T N -0.698 113.914 114.554 0.098 0.000 2.792 127 T HA 0.845 5.195 4.350 -0.000 0.000 0.303 127 T C 0.215 174.972 174.700 0.095 0.000 1.310 127 T CA 0.036 62.204 62.100 0.114 0.000 1.007 127 T CB 0.601 69.525 68.868 0.094 0.000 1.335 127 T HN 2.209 nan 8.240 nan 0.000 0.504 128 G N 0.648 109.501 108.800 0.090 0.000 2.712 128 G HA2 0.064 4.024 3.960 -0.000 0.000 0.683 128 G HA3 0.064 4.024 3.960 -0.000 0.000 0.683 128 G C 0.697 175.653 174.900 0.093 0.000 1.320 128 G CA 0.438 45.588 45.100 0.085 0.000 0.847 128 G HN 2.048 nan 8.290 nan 0.000 0.553 129 S N -1.038 114.719 115.700 0.095 0.000 2.442 129 S HA 0.112 4.582 4.470 -0.000 0.000 0.236 129 S C 2.263 176.963 174.600 0.168 0.000 1.007 129 S CA 1.852 60.118 58.200 0.109 0.000 0.965 129 S CB -0.033 63.232 63.200 0.109 0.000 0.773 129 S HN 2.125 nan 8.310 nan 0.000 0.504 130 G N 1.385 110.302 108.800 0.194 0.000 2.985 130 G HA2 0.105 4.065 3.960 -0.000 0.000 0.209 130 G HA3 0.105 4.065 3.960 -0.000 0.000 0.209 130 G C 1.422 176.483 174.900 0.269 0.000 1.165 130 G CA 0.444 45.741 45.100 0.329 0.000 0.776 130 G HN 0.682 nan 8.290 nan 0.000 0.541 131 S N 1.547 117.338 115.700 0.152 0.000 2.382 131 S HA -0.024 4.446 4.470 -0.000 0.000 0.228 131 S C 0.136 174.850 174.600 0.189 0.000 1.027 131 S CA 0.999 59.299 58.200 0.166 0.000 0.991 131 S CB -0.893 62.435 63.200 0.213 0.000 0.823 131 S HN 0.255 nan 8.310 nan 0.000 0.469 132 P HA 0.001 nan 4.420 nan 0.000 0.217 132 P C 0.910 178.119 177.300 -0.151 0.000 1.150 132 P CA 0.958 63.970 63.100 -0.148 0.000 0.832 132 P CB -0.227 31.209 31.700 -0.440 0.000 0.787 133 F N -1.014 118.993 119.950 0.094 0.000 2.146 133 F HA -0.131 4.396 4.527 -0.000 0.000 0.298 133 F C 2.382 178.209 175.800 0.045 0.000 1.096 133 F CA 0.910 58.945 58.000 0.059 0.000 1.275 133 F CB -1.821 37.200 39.000 0.036 0.000 1.008 133 F HN -0.272 nan 8.300 nan 0.000 0.480 134 V N -0.935 119.091 119.914 0.187 0.000 2.287 134 V HA -0.337 3.783 4.120 -0.000 0.000 0.248 134 V C 2.093 178.178 176.094 -0.015 0.000 1.053 134 V CA 1.867 64.190 62.300 0.039 0.000 1.027 134 V CB -0.892 30.903 31.823 -0.046 0.000 0.646 134 V HN 0.278 nan 8.190 nan 0.000 0.447 135 Y N 1.246 121.551 120.300 0.009 0.000 2.315 135 Y HA -0.125 4.425 4.550 -0.000 0.000 0.288 135 Y C 2.387 178.294 175.900 0.011 0.000 1.154 135 Y CA 1.408 59.519 58.100 0.018 0.000 1.229 135 Y CB -0.883 37.596 38.460 0.031 0.000 0.980 135 Y HN 0.280 nan 8.280 nan 0.000 0.540 136 G N -0.824 108.069 108.800 0.154 0.000 2.414 136 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.215 136 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.215 136 G C 1.793 176.732 174.900 0.066 0.000 1.188 136 G CA 1.237 46.400 45.100 0.105 0.000 0.783 136 G HN 0.253 nan 8.290 nan 0.000 0.537 137 V N 1.179 121.119 119.914 0.043 0.000 2.295 137 V HA -0.149 3.971 4.120 -0.000 0.000 0.246 137 V C 2.937 179.008 176.094 -0.037 0.000 1.049 137 V CA 1.549 63.852 62.300 0.007 0.000 1.024 137 V CB -0.553 31.268 31.823 -0.003 0.000 0.648 137 V HN 0.324 nan 8.190 nan 0.000 0.447 138 L N -0.597 120.552 121.223 -0.122 0.000 2.046 138 L HA -0.141 4.198 4.340 -0.000 0.000 0.208 138 L C 2.771 179.570 176.870 -0.118 0.000 1.077 138 L CA 1.404 56.076 54.840 -0.280 0.000 0.747 138 L CB -0.755 40.825 42.059 -0.798 0.000 0.896 138 L HN 0.315 nan 8.230 nan 0.000 0.432 139 E N -0.240 119.978 120.200 0.029 0.000 2.130 139 E HA -0.243 4.107 4.350 -0.000 0.000 0.196 139 E C 2.369 179.033 176.600 0.106 0.000 0.998 139 E CA 1.740 58.226 56.400 0.144 0.000 0.806 139 E CB -0.107 29.687 29.700 0.156 0.000 0.738 139 E HN 0.328 nan 8.360 nan 0.000 0.459 140 S N -0.446 115.293 115.700 0.065 0.000 2.406 140 S HA -0.049 4.421 4.470 -0.000 0.000 0.224 140 S C 1.641 176.268 174.600 0.045 0.000 1.030 140 S CA 0.774 59.006 58.200 0.053 0.000 0.958 140 S CB 0.207 63.431 63.200 0.039 0.000 0.811 140 S HN 0.200 nan 8.310 nan 0.000 0.489 141 Q N -1.218 118.603 119.800 0.034 0.000 2.316 141 Q HA 0.228 4.568 4.340 -0.000 0.000 0.235 141 Q C -0.474 175.540 176.000 0.023 0.000 0.863 141 Q CA -0.303 55.510 55.803 0.017 0.000 0.939 141 Q CB 0.454 29.190 28.738 -0.003 0.000 1.108 141 Q HN 0.660 nan 8.270 nan 0.000 0.522 142 Y N 1.429 121.677 120.300 -0.087 0.000 2.511 142 Y HA 0.204 4.754 4.550 -0.000 0.000 0.332 142 Y C -0.410 175.484 175.900 -0.011 0.000 1.177 142 Y CA 0.242 58.288 58.100 -0.090 0.000 1.422 142 Y CB 0.975 39.318 38.460 -0.195 0.000 1.271 142 Y HN -0.206 nan 8.280 nan 0.000 0.550 143 S N 4.016 119.251 115.700 -0.774 0.000 2.536 143 S HA 0.254 4.724 4.470 -0.000 0.000 0.287 143 S C 0.485 174.527 174.600 -0.931 0.000 1.101 143 S CA -0.689 57.132 58.200 -0.632 0.000 0.950 143 S CB 1.532 64.561 63.200 -0.286 0.000 1.056 143 S HN 0.935 nan 8.310 nan 0.000 0.481 144 E N 2.237 122.134 120.200 -0.506 0.000 2.118 144 E HA -0.092 4.258 4.350 -0.000 0.000 0.195 144 E C 1.040 177.531 176.600 -0.182 0.000 0.992 144 E CA 1.181 57.440 56.400 -0.235 0.000 0.804 144 E CB 0.099 29.787 29.700 -0.021 0.000 0.741 144 E HN 0.547 nan 8.360 nan 0.000 0.458 145 K N -0.079 120.220 120.400 -0.168 0.000 2.487 145 K HA 0.067 4.387 4.320 -0.000 0.000 0.192 145 K C 0.396 176.925 176.600 -0.119 0.000 1.027 145 K CA -0.001 56.220 56.287 -0.110 0.000 1.054 145 K CB 0.084 32.536 32.500 -0.081 0.000 0.824 145 K HN 0.197 nan 8.250 nan 0.000 0.510 146 M N 1.835 121.329 119.600 -0.177 0.000 2.252 146 M HA -0.051 4.429 4.480 -0.000 0.000 0.329 146 M C 0.960 177.206 176.300 -0.091 0.000 1.101 146 M CA 0.547 55.762 55.300 -0.142 0.000 1.117 146 M CB 0.362 32.852 32.600 -0.184 0.000 1.563 146 M HN 0.114 nan 8.290 nan 0.000 0.445 147 T N -0.948 113.566 114.554 -0.067 0.000 2.847 147 T HA 0.258 4.608 4.350 -0.000 0.000 0.279 147 T C 1.082 175.758 174.700 -0.040 0.000 0.984 147 T CA -1.141 60.931 62.100 -0.046 0.000 0.988 147 T CB 0.944 69.790 68.868 -0.038 0.000 1.040 147 T HN 0.426 nan 8.240 nan 0.000 0.528 148 V N 1.450 121.346 119.914 -0.029 0.000 2.392 148 V HA -0.154 3.966 4.120 -0.000 0.000 0.249 148 V C 2.297 178.375 176.094 -0.027 0.000 1.059 148 V CA 2.300 64.585 62.300 -0.025 0.000 1.051 148 V CB -1.025 30.785 31.823 -0.021 0.000 0.658 148 V HN 0.889 nan 8.190 nan 0.000 0.455 149 D N -0.427 119.956 120.400 -0.028 0.000 2.123 149 D HA -0.125 4.515 4.640 -0.000 0.000 0.200 149 D C 2.235 178.516 176.300 -0.031 0.000 0.976 149 D CA 1.108 55.092 54.000 -0.027 0.000 0.831 149 D CB -0.141 40.644 40.800 -0.025 0.000 0.974 149 D HN 0.523 nan 8.370 nan 0.000 0.469 150 E N 0.229 120.407 120.200 -0.036 0.000 2.077 150 E HA -0.097 4.253 4.350 -0.000 0.000 0.193 150 E C 2.276 178.851 176.600 -0.042 0.000 0.989 150 E CA 1.020 57.395 56.400 -0.042 0.000 0.800 150 E CB -0.241 29.426 29.700 -0.055 0.000 0.746 150 E HN 0.320 nan 8.360 nan 0.000 0.452 151 G N 0.945 109.722 108.800 -0.039 0.000 2.418 151 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.217 151 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.217 151 G C 1.750 176.639 174.900 -0.019 0.000 1.158 151 G CA 0.778 45.865 45.100 -0.022 0.000 0.771 151 G HN 0.126 nan 8.290 nan 0.000 0.545 152 V N 1.308 121.207 119.914 -0.025 0.000 2.343 152 V HA -0.168 3.952 4.120 -0.000 0.000 0.247 152 V C 2.586 178.663 176.094 -0.028 0.000 1.051 152 V CA 2.187 64.470 62.300 -0.029 0.000 1.036 152 V CB -0.385 31.419 31.823 -0.032 0.000 0.654 152 V HN 0.280 nan 8.190 nan 0.000 0.451 153 D N -0.258 120.125 120.400 -0.028 0.000 2.117 153 D HA -0.148 4.492 4.640 -0.000 0.000 0.197 153 D C 1.994 178.278 176.300 -0.027 0.000 0.987 153 D CA 1.157 55.141 54.000 -0.026 0.000 0.829 153 D CB -0.291 40.493 40.800 -0.026 0.000 0.961 153 D HN 0.341 nan 8.370 nan 0.000 0.460 154 L N 1.120 122.326 121.223 -0.028 0.000 1.989 154 L HA -0.188 4.152 4.340 -0.000 0.000 0.211 154 L C 2.481 179.330 176.870 -0.035 0.000 1.071 154 L CA 1.589 56.412 54.840 -0.029 0.000 0.749 154 L CB -0.731 41.315 42.059 -0.022 0.000 0.890 154 L HN 0.063 nan 8.230 nan 0.000 0.431 155 V N -2.518 117.376 119.914 -0.034 0.000 2.427 155 V HA -0.230 3.890 4.120 -0.000 0.000 0.248 155 V C 2.433 178.507 176.094 -0.034 0.000 1.051 155 V CA 1.918 64.193 62.300 -0.042 0.000 1.048 155 V CB -1.020 30.780 31.823 -0.039 0.000 0.666 155 V HN 0.450 nan 8.190 nan 0.000 0.456 156 I N 0.263 120.815 120.570 -0.030 0.000 2.208 156 I HA -0.212 3.958 4.170 -0.000 0.000 0.245 156 I C 3.097 179.201 176.117 -0.023 0.000 1.097 156 I CA 2.029 63.314 61.300 -0.025 0.000 1.363 156 I CB -0.405 37.580 38.000 -0.024 0.000 1.051 156 I HN 0.240 nan 8.210 nan 0.000 0.413 157 R N 0.607 121.093 120.500 -0.023 0.000 2.066 157 R HA -0.100 4.240 4.340 -0.000 0.000 0.232 157 R C 2.498 178.788 176.300 -0.016 0.000 1.131 157 R CA 1.423 57.511 56.100 -0.019 0.000 0.955 157 R CB -0.548 29.741 30.300 -0.019 0.000 0.851 157 R HN 0.354 nan 8.270 nan 0.000 0.432 158 A N 1.540 124.346 122.820 -0.023 0.000 1.883 158 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 158 A C 2.174 179.759 177.584 0.003 0.000 1.186 158 A CA 1.398 53.425 52.037 -0.017 0.000 0.624 158 A CB -0.565 18.401 19.000 -0.057 0.000 0.822 158 A HN 0.197 nan 8.150 nan 0.000 0.444 159 I N -0.178 120.387 120.570 -0.009 0.000 2.394 159 I HA -0.181 3.989 4.170 -0.000 0.000 0.251 159 I C 2.484 178.596 176.117 -0.008 0.000 1.136 159 I CA 1.247 62.547 61.300 0.000 0.000 1.425 159 I CB -0.257 37.739 38.000 -0.007 0.000 1.079 159 I HN 0.231 nan 8.210 nan 0.000 0.425 160 S N 0.982 116.672 115.700 -0.016 0.000 2.383 160 S HA -0.113 4.357 4.470 -0.000 0.000 0.227 160 S C 2.291 176.867 174.600 -0.040 0.000 1.026 160 S CA 1.205 59.390 58.200 -0.026 0.000 0.981 160 S CB -0.278 62.908 63.200 -0.024 0.000 0.818 160 S HN 0.532 nan 8.310 nan 0.000 0.472 161 A N 1.948 124.751 122.820 -0.029 0.000 1.858 161 A HA 0.092 4.412 4.320 -0.000 0.000 0.216 161 A C 2.413 179.932 177.584 -0.108 0.000 1.190 161 A CA 1.740 53.752 52.037 -0.043 0.000 0.617 161 A CB -1.287 17.724 19.000 0.017 0.000 0.827 161 A HN 0.514 nan 8.150 nan 0.000 0.443 162 A N -0.193 122.615 122.820 -0.021 0.000 1.917 162 A HA -0.230 4.090 4.320 -0.000 0.000 0.219 162 A C 2.111 179.611 177.584 -0.141 0.000 1.182 162 A CA 2.074 54.100 52.037 -0.017 0.000 0.633 162 A CB -0.510 18.569 19.000 0.132 0.000 0.819 162 A HN 0.563 nan 8.150 nan 0.000 0.448 163 K N -0.801 119.549 120.400 -0.083 0.000 2.147 163 K HA -0.113 4.207 4.320 -0.000 0.000 0.205 163 K C 2.103 178.631 176.600 -0.120 0.000 1.049 163 K CA 1.247 57.489 56.287 -0.076 0.000 0.936 163 K CB -0.084 32.391 32.500 -0.043 0.000 0.722 163 K HN 0.417 nan 8.250 nan 0.000 0.446 164 Q N -0.016 119.692 119.800 -0.154 0.000 2.436 164 Q HA -0.030 4.310 4.340 -0.000 0.000 0.209 164 Q C 1.139 176.999 176.000 -0.234 0.000 0.965 164 Q CA 0.934 56.643 55.803 -0.157 0.000 0.910 164 Q CB 0.495 29.155 28.738 -0.131 0.000 0.980 164 Q HN 0.201 nan 8.270 nan 0.000 0.491 165 R N -0.383 119.867 120.500 -0.416 0.000 2.541 165 R HA 0.159 4.499 4.340 -0.000 0.000 0.332 165 R C -0.507 175.488 176.300 -0.508 0.000 0.951 165 R CA -0.021 55.733 56.100 -0.578 0.000 1.136 165 R CB 0.882 30.520 30.300 -1.103 0.000 1.449 165 R HN 0.012 nan 8.270 nan 0.000 0.531 166 D N 0.509 120.723 120.400 -0.310 0.000 2.481 166 D HA 0.085 4.725 4.640 -0.000 0.000 0.246 166 D C 0.894 177.184 176.300 -0.017 0.000 1.109 166 D CA -0.217 53.758 54.000 -0.041 0.000 0.845 166 D CB 1.593 42.454 40.800 0.101 0.000 1.160 166 D HN -0.042 nan 8.370 nan 0.000 0.534 167 S N 2.353 118.061 115.700 0.012 0.000 2.522 167 S HA -0.001 4.469 4.470 -0.000 0.000 0.227 167 S C 1.685 176.305 174.600 0.034 0.000 0.986 167 S CA 0.519 58.727 58.200 0.014 0.000 0.929 167 S CB 0.055 63.266 63.200 0.019 0.000 0.769 167 S HN 0.402 nan 8.310 nan 0.000 0.529 168 A N 0.634 123.484 122.820 0.051 0.000 2.208 168 A HA 0.468 4.788 4.320 -0.000 0.000 0.209 168 A C 0.956 178.572 177.584 0.054 0.000 1.161 168 A CA -0.082 51.990 52.037 0.058 0.000 0.782 168 A CB -0.085 18.957 19.000 0.070 0.000 0.816 168 A HN 0.426 nan 8.150 nan 0.000 0.477 169 S N -1.017 114.709 115.700 0.043 0.000 2.503 169 S HA 0.729 5.199 4.470 -0.000 0.000 0.301 169 S C 0.050 174.660 174.600 0.017 0.000 1.087 169 S CA 0.025 58.247 58.200 0.036 0.000 1.042 169 S CB 1.762 64.987 63.200 0.042 0.000 1.043 169 S HN 0.991 nan 8.310 nan 0.000 0.489 170 G N 0.161 108.972 108.800 0.018 0.000 2.356 170 G HA2 0.643 4.603 3.960 -0.000 0.000 0.294 170 G HA3 0.643 4.603 3.960 -0.000 0.000 0.294 170 G C -0.360 174.547 174.900 0.012 0.000 1.423 170 G CA 0.318 45.423 45.100 0.010 0.000 0.806 170 G HN 1.399 nan 8.290 nan 0.000 0.527 171 G N -1.140 107.665 108.800 0.008 0.000 2.610 171 G HA2 0.356 4.316 3.960 -0.000 0.000 0.304 171 G HA3 0.356 4.316 3.960 -0.000 0.000 0.304 171 G C 0.002 174.902 174.900 0.000 0.000 1.309 171 G CA 0.376 45.481 45.100 0.008 0.000 0.906 171 G HN 1.970 nan 8.290 nan 0.000 0.521 172 M N 0.238 119.836 119.600 -0.002 0.000 2.248 172 M HA 0.579 5.059 4.480 -0.000 0.000 0.337 172 M C 0.643 176.935 176.300 -0.014 0.000 1.121 172 M CA -0.179 55.115 55.300 -0.009 0.000 1.155 172 M CB 0.099 32.693 32.600 -0.010 0.000 1.514 172 M HN 0.436 nan 8.290 nan 0.000 0.452 173 I N 3.936 124.496 120.570 -0.017 0.000 2.395 173 I HA 0.174 4.343 4.170 -0.000 0.000 0.289 173 I C -0.495 175.605 176.117 -0.028 0.000 1.023 173 I CA -0.441 60.846 61.300 -0.021 0.000 1.350 173 I CB 0.731 38.719 38.000 -0.020 0.000 1.409 173 I HN 0.555 nan 8.210 nan 0.000 0.507 174 D N 5.610 125.989 120.400 -0.034 0.000 2.192 174 D HA 0.558 5.198 4.640 -0.000 0.000 0.246 174 D C -0.692 175.580 176.300 -0.046 0.000 1.042 174 D CA -0.098 53.876 54.000 -0.043 0.000 0.847 174 D CB 2.267 43.033 40.800 -0.058 0.000 1.186 174 D HN 0.044 nan 8.370 nan 0.000 0.461 175 V N 0.674 120.555 119.914 -0.055 0.000 2.789 175 V HA 0.862 4.982 4.120 -0.000 0.000 0.311 175 V C -0.399 175.627 176.094 -0.114 0.000 1.073 175 V CA -0.922 61.335 62.300 -0.071 0.000 0.921 175 V CB 1.826 33.612 31.823 -0.062 0.000 1.009 175 V HN 0.694 nan 8.190 nan 0.000 0.426 176 A N 3.281 125.998 122.820 -0.172 0.000 2.401 176 A HA 0.960 5.280 4.320 -0.000 0.000 0.310 176 A C -1.214 176.199 177.584 -0.286 0.000 1.075 176 A CA -0.656 51.174 52.037 -0.346 0.000 0.746 176 A CB 2.077 20.669 19.000 -0.680 0.000 1.277 176 A HN 0.777 nan 8.150 nan 0.000 0.425 177 V N 2.471 122.210 119.914 -0.292 0.000 2.531 177 V HA 0.463 4.583 4.120 -0.000 0.000 0.301 177 V C -0.656 175.342 176.094 -0.160 0.000 1.034 177 V CA -0.153 62.048 62.300 -0.164 0.000 0.865 177 V CB 1.421 33.187 31.823 -0.095 0.000 0.995 177 V HN 0.720 nan 8.190 nan 0.000 0.424 178 I N 4.784 125.312 120.570 -0.069 0.000 2.382 178 I HA 0.613 4.783 4.170 -0.000 0.000 0.286 178 I C 0.137 176.302 176.117 0.080 0.000 1.002 178 I CA -0.132 61.191 61.300 0.038 0.000 1.135 178 I CB 2.032 40.101 38.000 0.115 0.000 1.288 178 I HN 0.792 nan 8.210 nan 0.000 0.448 179 T N 1.277 115.904 114.554 0.122 0.000 2.906 179 T HA 0.452 4.802 4.350 -0.000 0.000 0.295 179 T C 0.578 175.363 174.700 0.142 0.000 1.075 179 T CA -0.839 61.316 62.100 0.092 0.000 1.005 179 T CB 2.529 71.429 68.868 0.052 0.000 1.136 179 T HN 0.486 nan 8.240 nan 0.000 0.498 180 R N 1.057 121.573 120.500 0.026 0.000 2.073 180 R HA 0.020 4.360 4.340 -0.000 0.000 0.234 180 R C 2.330 178.678 176.300 0.080 0.000 1.134 180 R CA 1.946 58.011 56.100 -0.057 0.000 0.952 180 R CB -0.540 29.694 30.300 -0.110 0.000 0.850 180 R HN 0.783 nan 8.270 nan 0.000 0.433 181 K N -0.222 120.218 120.400 0.066 0.000 1.987 181 K HA -0.157 4.163 4.320 -0.000 0.000 0.216 181 K C 0.418 177.087 176.600 0.114 0.000 1.051 181 K CA 2.140 58.471 56.287 0.074 0.000 0.942 181 K CB -0.104 32.423 32.500 0.044 0.000 0.722 181 K HN 0.223 nan 8.250 nan 0.000 0.444 182 D N -0.392 120.078 120.400 0.116 0.000 2.395 182 D HA 0.144 4.784 4.640 -0.000 0.000 0.213 182 D C 0.749 177.128 176.300 0.131 0.000 1.110 182 D CA 0.682 54.744 54.000 0.103 0.000 0.835 182 D CB 0.762 41.598 40.800 0.060 0.000 0.965 182 D HN 0.520 nan 8.370 nan 0.000 0.505 183 G N 1.593 110.539 108.800 0.243 0.000 2.601 183 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.261 183 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.261 183 G C -0.379 174.627 174.900 0.177 0.000 1.289 183 G CA -0.440 44.789 45.100 0.214 0.000 0.920 183 G HN 0.322 nan 8.290 nan 0.000 0.571 184 Y N 0.502 120.798 120.300 -0.007 0.000 2.480 184 Y HA 0.478 5.028 4.550 -0.000 0.000 0.341 184 Y C 0.427 176.326 175.900 -0.001 0.000 1.031 184 Y CA -0.139 57.967 58.100 0.009 0.000 1.295 184 Y CB 0.518 38.969 38.460 -0.016 0.000 1.162 184 Y HN 0.500 nan 8.280 nan 0.000 0.523 185 V N 7.265 127.111 119.914 -0.113 0.000 2.407 185 V HA 0.210 4.330 4.120 -0.000 0.000 0.291 185 V C -0.387 175.605 176.094 -0.170 0.000 1.018 185 V CA -1.066 61.206 62.300 -0.046 0.000 0.842 185 V CB 1.517 33.323 31.823 -0.028 0.000 0.996 185 V HN 0.635 nan 8.190 nan 0.000 0.426 186 Q N 4.494 124.269 119.800 -0.042 0.000 2.323 186 Q HA 0.390 4.729 4.340 -0.000 0.000 0.257 186 Q C -0.497 175.478 176.000 -0.041 0.000 1.022 186 Q CA -0.334 55.437 55.803 -0.053 0.000 0.919 186 Q CB 0.872 29.663 28.738 0.088 0.000 1.220 186 Q HN 0.642 nan 8.270 nan 0.000 0.427 187 L N 6.139 127.322 121.223 -0.066 0.000 2.514 187 L HA 0.071 4.411 4.340 -0.000 0.000 0.280 187 L C -1.901 174.953 176.870 -0.027 0.000 1.223 187 L CA -1.391 53.423 54.840 -0.044 0.000 0.864 187 L CB -0.288 41.742 42.059 -0.048 0.000 1.118 187 L HN 0.428 nan 8.230 nan 0.000 0.494 188 P HA 0.128 nan 4.420 nan 0.000 0.274 188 P C 0.523 177.813 177.300 -0.016 0.000 1.231 188 P CA -0.401 62.691 63.100 -0.013 0.000 0.790 188 P CB 0.685 32.379 31.700 -0.009 0.000 0.951 189 T N 0.993 115.539 114.554 -0.014 0.000 2.652 189 T HA -0.216 4.134 4.350 -0.000 0.000 0.267 189 T C 1.209 175.901 174.700 -0.013 0.000 1.039 189 T CA 2.333 64.424 62.100 -0.014 0.000 1.153 189 T CB -1.082 67.779 68.868 -0.012 0.000 0.863 189 T HN 0.694 nan 8.240 nan 0.000 0.428 190 D N 0.774 121.168 120.400 -0.010 0.000 2.221 190 D HA -0.183 4.457 4.640 -0.000 0.000 0.204 190 D C 2.044 178.337 176.300 -0.011 0.000 0.982 190 D CA 1.074 55.068 54.000 -0.010 0.000 0.857 190 D CB -0.401 40.395 40.800 -0.007 0.000 0.934 190 D HN 0.452 nan 8.370 nan 0.000 0.475 191 Q N -0.013 119.779 119.800 -0.013 0.000 2.083 191 Q HA -0.090 4.250 4.340 -0.000 0.000 0.198 191 Q C 2.198 178.187 176.000 -0.017 0.000 0.969 191 Q CA 1.005 56.799 55.803 -0.015 0.000 0.838 191 Q CB -0.053 28.675 28.738 -0.016 0.000 0.900 191 Q HN 0.443 nan 8.270 nan 0.000 0.436 192 I N 0.747 121.305 120.570 -0.019 0.000 2.179 192 I HA -0.273 3.897 4.170 -0.000 0.000 0.242 192 I C 2.148 178.254 176.117 -0.018 0.000 1.088 192 I CA 1.374 62.661 61.300 -0.021 0.000 1.357 192 I CB -0.204 37.782 38.000 -0.023 0.000 1.051 192 I HN 0.265 nan 8.210 nan 0.000 0.409 193 E N 0.164 120.355 120.200 -0.015 0.000 2.085 193 E HA -0.251 4.099 4.350 -0.000 0.000 0.194 193 E C 2.278 178.870 176.600 -0.013 0.000 0.994 193 E CA 1.640 58.032 56.400 -0.013 0.000 0.801 193 E CB -0.126 29.568 29.700 -0.011 0.000 0.743 193 E HN 0.389 nan 8.360 nan 0.000 0.453 194 S N 0.686 116.379 115.700 -0.012 0.000 2.353 194 S HA -0.228 4.242 4.470 -0.000 0.000 0.222 194 S C 1.942 176.534 174.600 -0.013 0.000 1.035 194 S CA 1.420 59.612 58.200 -0.012 0.000 1.025 194 S CB -0.091 63.102 63.200 -0.011 0.000 0.902 194 S HN 0.154 nan 8.310 nan 0.000 0.440 195 R N 0.175 120.666 120.500 -0.015 0.000 2.096 195 R HA 0.060 4.400 4.340 -0.000 0.000 0.235 195 R C 2.375 178.665 176.300 -0.016 0.000 1.127 195 R CA 1.647 57.737 56.100 -0.016 0.000 0.968 195 R CB -0.518 29.770 30.300 -0.019 0.000 0.861 195 R HN 0.485 nan 8.270 nan 0.000 0.440 196 I N 0.313 120.873 120.570 -0.016 0.000 2.163 196 I HA -0.334 3.836 4.170 -0.000 0.000 0.243 196 I C 2.807 178.916 176.117 -0.014 0.000 1.085 196 I CA 1.360 62.651 61.300 -0.015 0.000 1.347 196 I CB -0.251 37.740 38.000 -0.015 0.000 1.044 196 I HN 0.174 nan 8.210 nan 0.000 0.408 197 R N 1.164 121.656 120.500 -0.013 0.000 2.080 197 R HA -0.233 4.107 4.340 -0.000 0.000 0.236 197 R C 2.469 178.762 176.300 -0.011 0.000 1.137 197 R CA 1.728 57.822 56.100 -0.011 0.000 0.943 197 R CB -0.260 30.034 30.300 -0.010 0.000 0.846 197 R HN 0.155 nan 8.270 nan 0.000 0.431 198 K N 0.918 121.311 120.400 -0.012 0.000 2.152 198 K HA -0.158 4.162 4.320 -0.000 0.000 0.206 198 K C 1.844 178.437 176.600 -0.012 0.000 1.048 198 K CA 1.433 57.713 56.287 -0.012 0.000 0.933 198 K CB -0.127 32.366 32.500 -0.012 0.000 0.721 198 K HN 0.290 nan 8.250 nan 0.000 0.447 199 L N -0.216 120.999 121.223 -0.013 0.000 2.554 199 L HA 0.078 4.418 4.340 -0.000 0.000 0.226 199 L C 1.061 177.923 176.870 -0.013 0.000 1.137 199 L CA 0.598 55.429 54.840 -0.014 0.000 0.863 199 L CB 0.003 42.052 42.059 -0.016 0.000 0.985 199 L HN 0.490 nan 8.230 nan 0.000 0.451 200 G N 0.121 108.914 108.800 -0.012 0.000 2.171 200 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.238 200 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.238 200 G C 0.050 174.942 174.900 -0.013 0.000 1.039 200 G CA 0.057 45.151 45.100 -0.011 0.000 0.759 200 G HN 0.205 nan 8.290 nan 0.000 0.501 201 L N -1.268 119.947 121.223 -0.014 0.000 2.902 201 L HA 0.834 5.174 4.340 -0.000 0.000 0.229 201 L C 1.338 178.199 176.870 -0.016 0.000 1.324 201 L CA -1.373 53.457 54.840 -0.016 0.000 1.230 201 L CB 0.642 42.691 42.059 -0.017 0.000 2.134 201 L HN 0.177 nan 8.230 nan 0.000 0.567 202 I N -1.710 118.850 120.570 -0.018 0.000 3.516 202 I HA 0.329 4.499 4.170 -0.000 0.000 0.307 202 I C -0.269 175.838 176.117 -0.016 0.000 1.157 202 I CA -1.121 60.169 61.300 -0.017 0.000 0.983 202 I CB 1.509 39.498 38.000 -0.018 0.000 1.351 202 I HN 0.378 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