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 3ipm_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 0.000 174.723 174.700 0.038 0.000 1.109 1 T CA 0.000 62.125 62.100 0.042 0.000 1.349 1 T CB 0.000 68.898 68.868 0.050 0.000 0.612 2 T N 3.636 118.211 114.554 0.035 0.000 2.761 2 T HA 0.631 4.981 4.350 0.000 0.000 0.296 2 T C 0.552 175.254 174.700 0.003 0.000 0.934 2 T CA 0.069 62.188 62.100 0.032 0.000 1.091 2 T CB 1.142 70.037 68.868 0.045 0.000 0.896 2 T HN 0.869 nan 8.240 nan 0.000 0.515 3 T N -0.038 114.511 114.554 -0.008 0.000 2.864 3 T HA 0.809 5.159 4.350 0.000 0.000 0.299 3 T C -0.959 173.708 174.700 -0.056 0.000 1.166 3 T CA -0.810 61.273 62.100 -0.029 0.000 1.007 3 T CB 1.957 70.812 68.868 -0.022 0.000 1.219 3 T HN 0.534 nan 8.240 nan 0.000 0.506 4 V N -0.628 119.246 119.914 -0.065 0.000 3.204 4 V HA 0.891 5.011 4.120 0.000 0.000 0.298 4 V C -1.071 174.984 176.094 -0.066 0.000 1.328 4 V CA 0.083 62.322 62.300 -0.102 0.000 1.035 4 V CB 2.090 33.827 31.823 -0.144 0.000 1.095 4 V HN 1.673 nan 8.190 nan 0.000 0.442 5 G N 4.721 113.481 108.800 -0.067 0.000 2.704 5 G HA2 0.602 4.562 3.960 0.000 0.000 0.279 5 G HA3 0.602 4.562 3.960 0.000 0.000 0.279 5 G C -1.044 173.836 174.900 -0.033 0.000 1.510 5 G CA -0.176 44.907 45.100 -0.029 0.000 1.144 5 G HN 1.284 nan 8.290 nan 0.000 0.564 6 I N 0.512 121.059 120.570 -0.038 0.000 2.498 6 I HA 0.834 5.004 4.170 0.000 0.000 0.301 6 I C 0.386 176.487 176.117 -0.025 0.000 0.984 6 I CA -0.789 60.466 61.300 -0.075 0.000 1.204 6 I CB 2.165 40.123 38.000 -0.071 0.000 1.362 6 I HN 0.366 nan 8.210 nan 0.000 0.471 7 T N 3.577 118.110 114.554 -0.035 0.000 2.897 7 T HA 0.722 5.072 4.350 0.000 0.000 0.278 7 T C -0.256 174.498 174.700 0.090 0.000 0.981 7 T CA -0.656 61.454 62.100 0.016 0.000 0.973 7 T CB 1.982 70.846 68.868 -0.007 0.000 1.092 7 T HN 0.589 nan 8.240 nan 0.000 0.543 8 L N -1.101 120.148 121.223 0.044 0.000 2.780 8 L HA 0.463 4.803 4.340 0.000 0.000 0.265 8 L C -1.178 175.686 176.870 -0.010 0.000 1.003 8 L CA -0.753 54.108 54.840 0.034 0.000 1.056 8 L CB 1.548 43.625 42.059 0.030 0.000 1.605 8 L HN 0.768 nan 8.230 nan 0.000 0.354 9 K N 1.497 121.883 120.400 -0.023 0.000 2.284 9 K HA 0.197 4.517 4.320 0.000 0.000 0.287 9 K C -0.674 175.904 176.600 -0.036 0.000 1.081 9 K CA -0.185 56.082 56.287 -0.034 0.000 0.910 9 K CB 0.249 32.728 32.500 -0.035 0.000 1.088 9 K HN 0.421 nan 8.250 nan 0.000 0.478 10 D N 0.808 121.179 120.400 -0.049 0.000 2.911 10 D HA -0.216 4.424 4.640 0.000 0.000 0.227 10 D C -0.771 175.503 176.300 -0.043 0.000 1.164 10 D CA 1.406 55.374 54.000 -0.053 0.000 0.782 10 D CB -0.452 40.320 40.800 -0.046 0.000 1.094 10 D HN 0.701 nan 8.370 nan 0.000 0.425 11 A N -1.095 121.704 122.820 -0.036 0.000 2.612 11 A HA 0.698 5.018 4.320 0.000 0.000 0.293 11 A C -1.037 176.539 177.584 -0.013 0.000 1.075 11 A CA -0.487 51.537 52.037 -0.021 0.000 0.680 11 A CB 2.216 21.207 19.000 -0.015 0.000 1.279 11 A HN 0.108 nan 8.150 nan 0.000 0.411 12 V N 1.781 121.689 119.914 -0.009 0.000 2.733 12 V HA 0.499 4.619 4.120 0.000 0.000 0.306 12 V C -0.738 175.342 176.094 -0.023 0.000 1.084 12 V CA -0.205 62.094 62.300 -0.002 0.000 0.905 12 V CB 1.731 33.566 31.823 0.020 0.000 1.010 12 V HN 0.779 nan 8.190 nan 0.000 0.424 13 I N 4.443 125.001 120.570 -0.020 0.000 2.648 13 I HA 0.653 4.823 4.170 0.000 0.000 0.304 13 I C -0.494 175.599 176.117 -0.040 0.000 1.009 13 I CA -0.681 60.594 61.300 -0.041 0.000 1.114 13 I CB 2.072 40.060 38.000 -0.021 0.000 1.293 13 I HN 0.448 nan 8.210 nan 0.000 0.449 14 M N 4.608 124.172 119.600 -0.061 0.000 2.206 14 M HA 0.560 5.040 4.480 0.000 0.000 0.272 14 M C -1.232 175.036 176.300 -0.053 0.000 1.012 14 M CA -0.259 55.015 55.300 -0.044 0.000 0.986 14 M CB 2.321 34.906 32.600 -0.025 0.000 1.740 14 M HN 0.678 nan 8.290 nan 0.000 0.472 15 A N 2.044 124.837 122.820 -0.045 0.000 2.371 15 A HA 0.952 5.272 4.320 0.000 0.000 0.311 15 A C -0.201 177.356 177.584 -0.045 0.000 1.068 15 A CA -0.521 51.490 52.037 -0.044 0.000 0.744 15 A CB 1.317 20.295 19.000 -0.036 0.000 1.239 15 A HN 0.784 nan 8.150 nan 0.000 0.435 16 T N -0.546 113.978 114.554 -0.049 0.000 2.718 16 T HA 0.861 5.211 4.350 0.000 0.000 0.267 16 T C -0.146 174.533 174.700 -0.035 0.000 0.957 16 T CA -0.063 62.008 62.100 -0.048 0.000 1.025 16 T CB 1.236 70.058 68.868 -0.077 0.000 1.355 16 T HN 0.910 nan 8.240 nan 0.000 0.572 17 E N -0.516 119.666 120.200 -0.029 0.000 2.446 17 E HA 0.619 4.969 4.350 0.000 0.000 0.267 17 E C -0.905 175.687 176.600 -0.014 0.000 0.955 17 E CA -1.232 55.158 56.400 -0.017 0.000 0.842 17 E CB 0.947 30.642 29.700 -0.008 0.000 1.504 17 E HN 0.895 nan 8.360 nan 0.000 0.438 18 R N 0.320 120.820 120.500 -0.000 0.000 2.754 18 R HA 0.465 4.805 4.340 0.000 0.000 0.255 18 R C -1.017 175.304 176.300 0.035 0.000 1.723 18 R CA -0.685 55.424 56.100 0.015 0.000 1.596 18 R CB 0.634 30.941 30.300 0.013 0.000 1.424 18 R HN 0.533 nan 8.270 nan 0.000 0.662 19 R N 1.823 122.345 120.500 0.036 0.000 2.561 19 R HA 0.478 4.818 4.340 0.000 0.000 0.297 19 R C -1.367 174.965 176.300 0.052 0.000 0.969 19 R CA -0.673 55.451 56.100 0.040 0.000 0.879 19 R CB 2.317 32.626 30.300 0.015 0.000 1.178 19 R HN 0.240 nan 8.270 nan 0.000 0.445 20 V N 3.679 123.630 119.914 0.061 0.000 2.357 20 V HA 0.377 4.497 4.120 0.000 0.000 0.284 20 V C 0.059 176.164 176.094 0.019 0.000 1.018 20 V CA -0.655 61.681 62.300 0.060 0.000 0.841 20 V CB 1.316 33.203 31.823 0.107 0.000 0.991 20 V HN 0.857 nan 8.190 nan 0.000 0.437 21 T N 4.852 119.428 114.554 0.037 0.000 2.910 21 T HA 0.737 5.087 4.350 0.000 0.000 0.279 21 T C -0.033 174.714 174.700 0.079 0.000 0.989 21 T CA -0.655 61.474 62.100 0.049 0.000 0.968 21 T CB 1.245 70.139 68.868 0.044 0.000 1.135 21 T HN 0.592 nan 8.240 nan 0.000 0.562 22 M N 1.438 121.107 119.600 0.115 0.000 4.626 22 M HA 0.168 4.648 4.480 0.000 0.000 0.540 22 M C -0.715 175.657 176.300 0.121 0.000 2.051 22 M CA -0.233 55.130 55.300 0.105 0.000 0.497 22 M CB 0.566 33.230 32.600 0.106 0.000 2.762 22 M HN 0.726 nan 8.290 nan 0.000 0.595 23 E N 0.348 120.599 120.200 0.084 0.000 2.917 23 E HA -0.184 4.166 4.350 0.000 0.000 0.286 23 E C 0.011 176.664 176.600 0.088 0.000 1.372 23 E CA 1.541 57.985 56.400 0.075 0.000 1.598 23 E CB -0.614 29.124 29.700 0.063 0.000 1.937 23 E HN 0.708 nan 8.360 nan 0.000 0.554 24 N N 0.635 119.394 118.700 0.097 0.000 2.362 24 N HA 0.171 4.911 4.740 0.000 0.000 0.211 24 N C -0.467 175.123 175.510 0.133 0.000 1.170 24 N CA 0.313 53.414 53.050 0.084 0.000 0.828 24 N CB -0.175 38.353 38.487 0.069 0.000 1.034 24 N HN 0.082 nan 8.380 nan 0.000 0.475 25 F N 0.552 120.493 119.950 -0.015 0.000 2.532 25 F HA 0.531 5.058 4.527 0.000 0.000 0.321 25 F C -0.808 174.971 175.800 -0.034 0.000 1.089 25 F CA -1.072 56.913 58.000 -0.024 0.000 0.926 25 F CB 1.535 40.518 39.000 -0.029 0.000 1.168 25 F HN -0.200 nan 8.300 nan 0.000 0.459 26 I N 7.473 127.632 120.570 -0.684 0.000 2.437 26 I HA 0.127 4.297 4.170 0.000 0.000 0.279 26 I C 0.583 176.389 176.117 -0.518 0.000 1.028 26 I CA -0.480 60.578 61.300 -0.403 0.000 1.142 26 I CB 1.681 39.508 38.000 -0.288 0.000 1.266 26 I HN 0.712 nan 8.210 nan 0.000 0.461 27 M N 3.764 123.249 119.600 -0.191 0.000 2.077 27 M HA -0.033 4.447 4.480 0.000 0.000 0.261 27 M C 0.446 176.482 176.300 -0.441 0.000 1.070 27 M CA 1.774 56.923 55.300 -0.250 0.000 1.125 27 M CB -0.466 31.874 32.600 -0.434 0.000 1.339 27 M HN 0.466 nan 8.290 nan 0.000 0.409 28 H N -0.543 118.542 119.070 0.027 0.000 2.667 28 H HA 0.318 4.874 4.556 0.000 0.000 0.353 28 H C -0.060 175.264 175.328 -0.006 0.000 1.072 28 H CA -0.392 55.665 56.048 0.014 0.000 1.214 28 H CB 1.052 30.837 29.762 0.038 0.000 1.600 28 H HN 0.046 nan 8.280 nan 0.000 0.527 29 K N 1.233 121.690 120.400 0.095 0.000 2.458 29 K HA 0.075 4.395 4.320 0.000 0.000 0.194 29 K C 0.174 176.804 176.600 0.051 0.000 1.024 29 K CA 0.175 56.484 56.287 0.038 0.000 1.108 29 K CB 0.515 33.019 32.500 0.007 0.000 0.846 29 K HN 0.341 nan 8.250 nan 0.000 0.518 30 N N 0.258 119.010 118.700 0.086 0.000 2.747 30 N HA 0.122 4.862 4.740 0.000 0.000 0.262 30 N C -1.310 174.240 175.510 0.066 0.000 1.261 30 N CA -0.033 53.052 53.050 0.059 0.000 0.809 30 N CB 1.507 40.015 38.487 0.035 0.000 1.450 30 N HN 0.145 nan 8.380 nan 0.000 0.560 31 G N 1.166 110.012 108.800 0.077 0.000 3.108 31 G HA2 0.552 4.512 3.960 0.000 0.000 0.268 31 G HA3 0.552 4.512 3.960 0.000 0.000 0.268 31 G C -1.054 173.894 174.900 0.081 0.000 1.361 31 G CA -0.272 44.881 45.100 0.088 0.000 1.047 31 G HN 0.261 nan 8.290 nan 0.000 0.540 32 K N -0.544 119.935 120.400 0.133 0.000 2.182 32 K HA 0.590 4.910 4.320 0.000 0.000 0.262 32 K C 0.332 176.937 176.600 0.009 0.000 0.957 32 K CA -0.401 55.962 56.287 0.127 0.000 0.842 32 K CB 1.659 34.410 32.500 0.417 0.000 1.099 32 K HN 0.376 nan 8.250 nan 0.000 0.438 33 K N 1.919 122.125 120.400 -0.323 0.000 2.562 33 K HA 0.184 4.504 4.320 0.000 0.000 0.218 33 K C -0.811 175.373 176.600 -0.693 0.000 1.374 33 K CA -0.197 55.859 56.287 -0.385 0.000 0.996 33 K CB 0.730 33.148 32.500 -0.138 0.000 1.127 33 K HN 0.285 nan 8.250 nan 0.000 0.603 34 L N 1.494 122.227 121.223 -0.816 0.000 2.343 34 L HA 0.530 4.870 4.340 0.000 0.000 0.278 34 L C -1.599 174.896 176.870 -0.625 0.000 0.996 34 L CA -0.478 54.028 54.840 -0.556 0.000 0.831 34 L CB 0.632 42.577 42.059 -0.190 0.000 1.232 34 L HN -0.160 nan 8.230 nan 0.000 0.413 35 F N 2.072 122.096 119.950 0.123 0.000 2.588 35 F HA 0.499 5.026 4.527 0.000 0.000 0.314 35 F C -0.059 175.756 175.800 0.025 0.000 1.069 35 F CA -0.719 57.316 58.000 0.058 0.000 0.931 35 F CB 1.629 40.640 39.000 0.019 0.000 1.260 35 F HN 0.433 nan 8.300 nan 0.000 0.465 36 Q N 3.099 122.847 119.800 -0.086 0.000 2.322 36 Q HA 0.383 4.723 4.340 0.000 0.000 0.256 36 Q C 0.460 176.378 176.000 -0.137 0.000 0.960 36 Q CA -0.193 55.308 55.803 -0.504 0.000 0.934 36 Q CB 0.930 28.860 28.738 -1.346 0.000 1.200 36 Q HN 0.917 nan 8.270 nan 0.000 0.435 37 I N 0.058 120.632 120.570 0.006 0.000 3.883 37 I HA 0.441 4.611 4.170 0.000 0.000 0.326 37 I C -0.444 175.677 176.117 0.006 0.000 1.283 37 I CA 0.048 61.363 61.300 0.025 0.000 1.161 37 I CB 0.496 38.542 38.000 0.077 0.000 1.012 37 I HN 0.443 nan 8.210 nan 0.000 0.421 38 D N -0.890 119.503 120.400 -0.012 0.000 2.783 38 D HA 0.109 4.749 4.640 0.000 0.000 0.253 38 D C 0.679 176.951 176.300 -0.047 0.000 1.206 38 D CA -0.009 53.983 54.000 -0.013 0.000 0.740 38 D CB 1.304 42.134 40.800 0.050 0.000 1.313 38 D HN -0.067 nan 8.370 nan 0.000 0.427 39 T N 0.601 115.072 114.554 -0.138 0.000 2.701 39 T HA -0.240 4.110 4.350 0.000 0.000 0.265 39 T C 0.748 175.200 174.700 -0.414 0.000 1.032 39 T CA 1.891 63.777 62.100 -0.357 0.000 1.158 39 T CB -0.407 68.118 68.868 -0.570 0.000 0.854 39 T HN 0.427 nan 8.240 nan 0.000 0.463 40 Y N 0.899 121.274 120.300 0.124 0.000 2.629 40 Y HA 0.431 4.981 4.550 0.000 0.000 0.282 40 Y C 0.135 176.135 175.900 0.166 0.000 0.994 40 Y CA -0.907 57.279 58.100 0.145 0.000 1.126 40 Y CB 0.252 38.777 38.460 0.107 0.000 1.187 40 Y HN 0.010 nan 8.280 nan 0.000 0.600 41 T N -0.874 113.858 114.554 0.297 0.000 2.932 41 T HA 0.759 5.109 4.350 0.000 0.000 0.318 41 T C 0.048 174.943 174.700 0.325 0.000 1.265 41 T CA -0.789 61.471 62.100 0.267 0.000 1.036 41 T CB 2.226 71.207 68.868 0.187 0.000 1.209 41 T HN 0.335 nan 8.240 nan 0.000 0.484 42 G N 0.710 109.697 108.800 0.311 0.000 2.798 42 G HA2 0.838 4.798 3.960 0.000 0.000 0.286 42 G HA3 0.838 4.798 3.960 0.000 0.000 0.286 42 G C -1.698 173.342 174.900 0.234 0.000 1.389 42 G CA -0.799 44.520 45.100 0.365 0.000 0.894 42 G HN 0.784 nan 8.290 nan 0.000 0.488 43 M N 0.807 120.540 119.600 0.222 0.000 2.414 43 M HA 0.463 4.943 4.480 0.000 0.000 0.287 43 M C -1.339 175.034 176.300 0.122 0.000 1.181 43 M CA -0.598 54.806 55.300 0.172 0.000 0.933 43 M CB 2.448 35.164 32.600 0.194 0.000 1.732 43 M HN 0.726 nan 8.290 nan 0.000 0.486 44 T N 2.383 116.986 114.554 0.082 0.000 2.833 44 T HA 0.599 4.949 4.350 0.000 0.000 0.297 44 T C -0.228 174.508 174.700 0.060 0.000 1.015 44 T CA -0.832 61.280 62.100 0.020 0.000 0.963 44 T CB 0.075 68.942 68.868 -0.001 0.000 0.955 44 T HN 0.528 nan 8.240 nan 0.000 0.449 45 I N 0.933 121.554 120.570 0.086 0.000 3.138 45 I HA 0.815 4.985 4.170 0.000 0.000 0.288 45 I C 0.202 176.369 176.117 0.083 0.000 1.148 45 I CA -1.119 60.260 61.300 0.131 0.000 1.315 45 I CB -0.033 38.108 38.000 0.235 0.000 1.426 45 I HN 1.020 nan 8.210 nan 0.000 0.615 46 A N 2.059 124.933 122.820 0.089 0.000 2.401 46 A HA 0.650 4.971 4.320 0.000 0.000 0.313 46 A C -0.137 177.491 177.584 0.074 0.000 1.013 46 A CA 0.026 52.106 52.037 0.071 0.000 1.034 46 A CB -0.041 18.992 19.000 0.055 0.000 1.324 46 A HN 2.179 nan 8.150 nan 0.000 0.366 47 G N 0.385 109.229 108.800 0.074 0.000 2.013 47 G HA2 0.430 4.390 3.960 0.000 0.000 0.076 47 G HA3 0.430 4.390 3.960 0.000 0.000 0.076 47 G C -0.925 174.018 174.900 0.072 0.000 1.053 47 G CA 0.045 45.187 45.100 0.069 0.000 1.230 47 G HN 2.076 nan 8.290 nan 0.000 0.431 48 L N 2.824 124.092 121.223 0.075 0.000 2.278 48 L HA 0.631 4.971 4.340 0.000 0.000 0.287 48 L C 1.792 178.710 176.870 0.081 0.000 1.072 48 L CA 0.248 55.128 54.840 0.067 0.000 0.819 48 L CB 0.988 43.078 42.059 0.051 0.000 1.176 48 L HN 0.700 nan 8.230 nan 0.000 0.435 49 V N 5.824 125.787 119.914 0.081 0.000 2.227 49 V HA -0.297 3.823 4.120 0.000 0.000 0.249 49 V C 2.274 178.419 176.094 0.086 0.000 1.046 49 V CA 2.323 64.681 62.300 0.096 0.000 1.015 49 V CB -1.987 29.894 31.823 0.097 0.000 0.648 49 V HN 1.011 nan 8.190 nan 0.000 0.460 50 G N 0.068 108.904 108.800 0.060 0.000 2.839 50 G HA2 -0.422 3.538 3.960 0.000 0.000 0.221 50 G HA3 -0.422 3.538 3.960 0.000 0.000 0.221 50 G C 1.036 175.964 174.900 0.048 0.000 1.271 50 G CA 1.845 46.969 45.100 0.041 0.000 0.789 50 G HN 0.598 nan 8.290 nan 0.000 0.659 51 D N 0.855 121.274 120.400 0.030 0.000 2.230 51 D HA -0.178 4.462 4.640 0.000 0.000 0.189 51 D C 2.795 179.192 176.300 0.161 0.000 1.006 51 D CA 2.372 56.413 54.000 0.068 0.000 0.853 51 D CB -0.764 40.080 40.800 0.074 0.000 0.959 51 D HN 0.424 nan 8.370 nan 0.000 0.449 52 A N 0.622 123.533 122.820 0.151 0.000 1.882 52 A HA -0.393 3.927 4.320 0.000 0.000 0.220 52 A C 2.098 179.765 177.584 0.138 0.000 1.253 52 A CA 2.825 54.957 52.037 0.158 0.000 0.664 52 A CB -1.055 18.043 19.000 0.163 0.000 0.838 52 A HN 0.411 nan 8.150 nan 0.000 0.460 53 Q N -0.673 119.191 119.800 0.106 0.000 2.061 53 Q HA -0.152 4.188 4.340 0.000 0.000 0.204 53 Q C 2.144 178.164 176.000 0.034 0.000 0.984 53 Q CA 1.844 57.665 55.803 0.031 0.000 0.846 53 Q CB -0.692 28.058 28.738 0.019 0.000 0.902 53 Q HN 0.513 nan 8.270 nan 0.000 0.421 54 V N 1.668 121.629 119.914 0.079 0.000 2.380 54 V HA -0.270 3.850 4.120 0.000 0.000 0.251 54 V C 2.297 178.499 176.094 0.179 0.000 1.063 54 V CA 1.609 63.986 62.300 0.129 0.000 1.055 54 V CB -0.683 31.202 31.823 0.103 0.000 0.657 54 V HN 0.304 nan 8.190 nan 0.000 0.455 55 L N -0.618 120.688 121.223 0.138 0.000 1.988 55 L HA -0.143 4.197 4.340 0.000 0.000 0.207 55 L C 2.543 179.478 176.870 0.108 0.000 1.071 55 L CA 1.329 56.233 54.840 0.105 0.000 0.744 55 L CB -0.675 41.420 42.059 0.060 0.000 0.893 55 L HN 0.181 nan 8.230 nan 0.000 0.433 56 V N 0.067 120.020 119.914 0.064 0.000 2.250 56 V HA -0.393 3.727 4.120 0.000 0.000 0.253 56 V C 2.658 178.747 176.094 -0.009 0.000 1.065 56 V CA 2.103 64.406 62.300 0.004 0.000 1.039 56 V CB -0.750 30.968 31.823 -0.174 0.000 0.647 56 V HN 0.437 nan 8.190 nan 0.000 0.446 57 R N -1.641 118.856 120.500 -0.005 0.000 2.070 57 R HA -0.176 4.164 4.340 0.000 0.000 0.233 57 R C 2.325 178.654 176.300 0.048 0.000 1.137 57 R CA 1.992 58.092 56.100 -0.001 0.000 0.945 57 R CB -0.591 29.713 30.300 0.008 0.000 0.845 57 R HN 0.497 nan 8.270 nan 0.000 0.430 58 Y N 0.470 120.760 120.300 -0.016 0.000 2.241 58 Y HA -0.266 4.284 4.550 0.000 0.000 0.286 58 Y C 2.376 178.266 175.900 -0.016 0.000 1.166 58 Y CA 1.418 59.515 58.100 -0.006 0.000 1.203 58 Y CB 0.013 38.481 38.460 0.014 0.000 0.977 58 Y HN 0.040 nan 8.280 nan 0.000 0.529 59 M N -0.168 119.509 119.600 0.127 0.000 2.100 59 M HA -0.160 4.320 4.480 0.000 0.000 0.254 59 M C 2.089 178.402 176.300 0.021 0.000 1.106 59 M CA 1.497 56.834 55.300 0.061 0.000 1.127 59 M CB -1.233 31.400 32.600 0.055 0.000 1.263 59 M HN 0.025 nan 8.290 nan 0.000 0.427 60 K N 0.163 120.567 120.400 0.006 0.000 2.184 60 K HA -0.250 4.070 4.320 0.000 0.000 0.210 60 K C 1.896 178.482 176.600 -0.023 0.000 1.048 60 K CA 1.981 58.258 56.287 -0.017 0.000 0.931 60 K CB -0.498 31.973 32.500 -0.048 0.000 0.718 60 K HN 0.416 nan 8.250 nan 0.000 0.465 61 A N 1.063 123.862 122.820 -0.035 0.000 1.855 61 A HA -0.216 4.104 4.320 0.000 0.000 0.215 61 A C 2.085 179.652 177.584 -0.029 0.000 1.191 61 A CA 1.697 53.704 52.037 -0.050 0.000 0.613 61 A CB -0.449 18.494 19.000 -0.096 0.000 0.829 61 A HN 0.386 nan 8.150 nan 0.000 0.442 62 E N -0.541 119.647 120.200 -0.019 0.000 2.106 62 E HA -0.135 4.215 4.350 0.000 0.000 0.192 62 E C 1.887 178.512 176.600 0.041 0.000 0.984 62 E CA 0.863 57.265 56.400 0.003 0.000 0.806 62 E CB -0.080 29.621 29.700 0.002 0.000 0.750 62 E HN 0.397 nan 8.360 nan 0.000 0.458 63 L N 1.035 122.283 121.223 0.041 0.000 2.017 63 L HA -0.168 4.172 4.340 0.000 0.000 0.208 63 L C 2.451 179.383 176.870 0.102 0.000 1.073 63 L CA 1.858 56.748 54.840 0.083 0.000 0.745 63 L CB -1.369 40.725 42.059 0.059 0.000 0.894 63 L HN 0.340 nan 8.230 nan 0.000 0.432 64 E N 0.121 120.346 120.200 0.042 0.000 2.058 64 E HA -0.272 4.078 4.350 0.000 0.000 0.194 64 E C 2.302 178.916 176.600 0.024 0.000 0.997 64 E CA 1.244 57.653 56.400 0.016 0.000 0.801 64 E CB -0.036 29.656 29.700 -0.013 0.000 0.746 64 E HN 0.235 nan 8.360 nan 0.000 0.450 65 L N 0.610 121.853 121.223 0.033 0.000 1.963 65 L HA -0.261 4.079 4.340 0.000 0.000 0.220 65 L C 2.266 179.178 176.870 0.069 0.000 1.076 65 L CA 2.424 57.285 54.840 0.036 0.000 0.772 65 L CB -1.157 40.924 42.059 0.036 0.000 0.892 65 L HN 0.345 nan 8.230 nan 0.000 0.435 66 Y N 0.040 120.331 120.300 -0.016 0.000 1.993 66 Y HA -0.390 4.160 4.550 0.000 0.000 0.267 66 Y C 2.914 178.810 175.900 -0.005 0.000 1.155 66 Y CA 2.356 60.450 58.100 -0.009 0.000 1.105 66 Y CB -0.404 38.053 38.460 -0.005 0.000 0.960 66 Y HN 0.224 nan 8.280 nan 0.000 0.486 67 R N 0.794 121.245 120.500 -0.083 0.000 2.134 67 R HA -0.226 4.114 4.340 0.000 0.000 0.248 67 R C 2.103 178.310 176.300 -0.156 0.000 1.143 67 R CA 2.098 58.097 56.100 -0.168 0.000 0.957 67 R CB -1.093 29.189 30.300 -0.029 0.000 0.867 67 R HN 0.516 nan 8.270 nan 0.000 0.441 68 L N 1.174 122.345 121.223 -0.088 0.000 2.046 68 L HA -0.202 4.138 4.340 0.000 0.000 0.208 68 L C 2.504 179.324 176.870 -0.083 0.000 1.077 68 L CA 2.190 56.987 54.840 -0.072 0.000 0.747 68 L CB -0.977 41.056 42.059 -0.043 0.000 0.896 68 L HN 0.461 nan 8.230 nan 0.000 0.432 69 Q N -1.931 117.812 119.800 -0.094 0.000 2.339 69 Q HA -0.002 4.338 4.340 0.000 0.000 0.205 69 Q C 1.697 177.619 176.000 -0.131 0.000 0.925 69 Q CA 0.160 55.913 55.803 -0.084 0.000 0.898 69 Q CB 0.023 28.736 28.738 -0.042 0.000 1.013 69 Q HN 0.245 nan 8.270 nan 0.000 0.504 70 R N 0.828 121.172 120.500 -0.260 0.000 2.312 70 R HA 0.223 4.563 4.340 0.000 0.000 0.205 70 R C 0.180 176.316 176.300 -0.273 0.000 0.904 70 R CA 0.130 56.030 56.100 -0.333 0.000 1.052 70 R CB 0.141 30.006 30.300 -0.724 0.000 1.014 70 R HN 0.300 nan 8.270 nan 0.000 0.503 71 R N -0.075 120.291 120.500 -0.224 0.000 3.758 71 R HA -0.140 4.200 4.340 0.000 0.000 0.299 71 R C -0.409 175.822 176.300 -0.114 0.000 1.182 71 R CA 1.063 57.082 56.100 -0.135 0.000 0.809 71 R CB -2.154 28.097 30.300 -0.083 0.000 1.249 71 R HN 0.193 nan 8.270 nan 0.000 0.497 72 V N -3.379 116.425 119.914 -0.184 0.000 2.817 72 V HA 0.432 4.552 4.120 0.000 0.000 0.303 72 V C 0.044 176.118 176.094 -0.033 0.000 1.151 72 V CA -1.442 60.816 62.300 -0.070 0.000 0.929 72 V CB 2.084 33.889 31.823 -0.030 0.000 1.030 72 V HN 0.086 nan 8.190 nan 0.000 0.427 73 N N 2.672 121.446 118.700 0.122 0.000 2.237 73 N HA 0.302 5.042 4.740 0.000 0.000 0.222 73 N C -0.196 175.537 175.510 0.372 0.000 1.311 73 N CA 0.202 53.385 53.050 0.220 0.000 0.880 73 N CB 0.239 38.902 38.487 0.294 0.000 1.106 73 N HN 0.972 nan 8.380 nan 0.000 0.435 74 M N 1.086 120.915 119.600 0.382 0.000 2.264 74 M HA 0.399 4.879 4.480 0.000 0.000 0.352 74 M C -2.401 173.977 176.300 0.131 0.000 1.173 74 M CA -1.750 53.713 55.300 0.272 0.000 1.075 74 M CB 1.190 33.792 32.600 0.004 0.000 1.621 74 M HN 0.260 nan 8.290 nan 0.000 0.457 75 P HA -0.087 nan 4.420 nan 0.000 0.261 75 P C 0.622 177.929 177.300 0.011 0.000 1.173 75 P CA -0.070 63.066 63.100 0.059 0.000 0.760 75 P CB 0.240 31.947 31.700 0.013 0.000 0.783 76 I N 2.554 123.175 120.570 0.083 0.000 2.423 76 I HA -0.214 3.956 4.170 0.000 0.000 0.254 76 I C 1.937 177.909 176.117 -0.241 0.000 1.151 76 I CA 1.738 63.069 61.300 0.053 0.000 1.421 76 I CB -0.881 37.301 38.000 0.303 0.000 1.079 76 I HN 0.578 nan 8.210 nan 0.000 0.431 77 E N 0.834 120.851 120.200 -0.305 0.000 2.051 77 E HA -0.122 4.228 4.350 0.000 0.000 0.189 77 E C 2.315 178.636 176.600 -0.466 0.000 0.979 77 E CA 1.008 57.053 56.400 -0.592 0.000 0.803 77 E CB 0.105 29.654 29.700 -0.251 0.000 0.761 77 E HN 0.385 nan 8.360 nan 0.000 0.451 78 A N 0.618 123.280 122.820 -0.262 0.000 2.019 78 A HA -0.126 4.194 4.320 0.000 0.000 0.219 78 A C 2.304 179.750 177.584 -0.231 0.000 1.164 78 A CA 1.215 53.121 52.037 -0.218 0.000 0.644 78 A CB -0.474 18.417 19.000 -0.181 0.000 0.805 78 A HN 0.221 nan 8.150 nan 0.000 0.449 79 V N -0.460 119.315 119.914 -0.231 0.000 2.358 79 V HA -0.198 3.922 4.120 0.000 0.000 0.246 79 V C 2.999 178.960 176.094 -0.223 0.000 1.047 79 V CA 1.859 64.051 62.300 -0.180 0.000 1.035 79 V CB -1.076 30.682 31.823 -0.108 0.000 0.658 79 V HN 0.599 nan 8.190 nan 0.000 0.452 80 A N -0.569 122.015 122.820 -0.393 0.000 1.929 80 A HA -0.161 4.159 4.320 0.000 0.000 0.216 80 A C 2.382 179.794 177.584 -0.287 0.000 1.176 80 A CA 2.174 53.965 52.037 -0.411 0.000 0.628 80 A CB -0.788 17.655 19.000 -0.928 0.000 0.816 80 A HN 0.476 nan 8.150 nan 0.000 0.444 81 T N 0.247 114.621 114.554 -0.301 0.000 2.777 81 T HA -0.115 4.235 4.350 0.000 0.000 0.266 81 T C 1.852 176.468 174.700 -0.141 0.000 1.040 81 T CA 1.470 63.459 62.100 -0.185 0.000 1.141 81 T CB -0.364 68.404 68.868 -0.166 0.000 0.868 81 T HN 0.329 nan 8.240 nan 0.000 0.444 82 L N 1.252 122.386 121.223 -0.148 0.000 1.989 82 L HA 0.009 4.349 4.340 0.000 0.000 0.211 82 L C 2.193 179.002 176.870 -0.102 0.000 1.071 82 L CA 1.637 56.409 54.840 -0.114 0.000 0.749 82 L CB -1.086 40.906 42.059 -0.112 0.000 0.890 82 L HN 0.252 nan 8.230 nan 0.000 0.431 83 L N -1.050 120.107 121.223 -0.110 0.000 2.042 83 L HA -0.269 4.071 4.340 0.000 0.000 0.210 83 L C 2.738 179.537 176.870 -0.118 0.000 1.076 83 L CA 1.725 56.499 54.840 -0.110 0.000 0.749 83 L CB -0.452 41.551 42.059 -0.093 0.000 0.893 83 L HN 0.613 nan 8.230 nan 0.000 0.432 84 S N 0.331 115.969 115.700 -0.103 0.000 2.392 84 S HA -0.291 4.179 4.470 0.000 0.000 0.225 84 S C 1.802 176.350 174.600 -0.088 0.000 1.041 84 S CA 2.096 60.246 58.200 -0.082 0.000 1.100 84 S CB -0.435 62.724 63.200 -0.069 0.000 1.029 84 S HN 0.531 nan 8.310 nan 0.000 0.424 85 N N 1.220 119.870 118.700 -0.084 0.000 2.037 85 N HA -0.140 4.600 4.740 0.000 0.000 0.196 85 N C 1.950 177.409 175.510 -0.085 0.000 1.034 85 N CA 1.945 54.950 53.050 -0.075 0.000 0.861 85 N CB -0.635 37.812 38.487 -0.066 0.000 1.039 85 N HN 0.539 nan 8.380 nan 0.000 0.427 86 M N 0.522 120.061 119.600 -0.102 0.000 2.108 86 M HA -0.145 4.335 4.480 0.000 0.000 0.261 86 M C 2.198 178.390 176.300 -0.179 0.000 1.066 86 M CA 1.344 56.568 55.300 -0.126 0.000 1.107 86 M CB -0.343 32.165 32.600 -0.153 0.000 1.356 86 M HN 0.097 nan 8.290 nan 0.000 0.406 87 L N -0.208 120.885 121.223 -0.217 0.000 2.093 87 L HA -0.215 4.125 4.340 0.000 0.000 0.208 87 L C 2.477 179.289 176.870 -0.097 0.000 1.085 87 L CA 0.941 55.646 54.840 -0.225 0.000 0.755 87 L CB -0.677 41.261 42.059 -0.202 0.000 0.904 87 L HN 0.453 nan 8.230 nan 0.000 0.435 88 N N 0.134 118.783 118.700 -0.086 0.000 2.250 88 N HA -0.171 4.569 4.740 0.000 0.000 0.181 88 N C 1.700 177.158 175.510 -0.088 0.000 1.017 88 N CA 0.911 53.914 53.050 -0.078 0.000 0.866 88 N CB 0.093 38.535 38.487 -0.075 0.000 0.985 88 N HN 0.395 nan 8.380 nan 0.000 0.429 89 Q N 0.028 119.786 119.800 -0.071 0.000 2.449 89 Q HA -0.098 4.242 4.340 0.000 0.000 0.214 89 Q C 0.503 176.476 176.000 -0.046 0.000 0.986 89 Q CA 1.003 56.770 55.803 -0.059 0.000 0.893 89 Q CB 0.130 28.846 28.738 -0.038 0.000 0.940 89 Q HN 0.385 nan 8.270 nan 0.000 0.477 90 V N -2.900 117.000 119.914 -0.022 0.000 2.886 90 V HA 0.161 4.281 4.120 0.000 0.000 0.368 90 V C 0.616 176.735 176.094 0.042 0.000 1.313 90 V CA -0.574 61.739 62.300 0.021 0.000 1.491 90 V CB 0.331 32.213 31.823 0.098 0.000 1.345 90 V HN 0.156 nan 8.190 nan 0.000 0.646 91 K N -0.561 119.807 120.400 -0.053 0.000 2.362 91 K HA 0.023 4.343 4.320 0.000 0.000 0.200 91 K C 1.273 177.970 176.600 0.162 0.000 1.046 91 K CA 1.454 57.740 56.287 -0.001 0.000 0.952 91 K CB -0.301 32.142 32.500 -0.096 0.000 0.753 91 K HN 0.661 nan 8.250 nan 0.000 0.466 92 Y N -0.021 120.296 120.300 0.029 0.000 2.517 92 Y HA 0.180 4.730 4.550 0.000 0.000 0.281 92 Y C 0.936 176.845 175.900 0.014 0.000 1.125 92 Y CA -0.494 57.617 58.100 0.018 0.000 1.283 92 Y CB 0.576 39.043 38.460 0.012 0.000 1.042 92 Y HN 0.038 nan 8.280 nan 0.000 0.547 93 M N 1.392 121.095 119.600 0.172 0.000 3.062 93 M HA 0.259 4.739 4.480 0.000 0.000 0.270 93 M C -2.652 173.691 176.300 0.071 0.000 1.270 93 M CA -2.097 53.251 55.300 0.081 0.000 0.702 93 M CB -0.181 32.449 32.600 0.049 0.000 1.398 93 M HN -0.098 nan 8.290 nan 0.000 0.490 94 P HA 0.041 nan 4.420 nan 0.000 0.285 94 P C -1.109 176.292 177.300 0.167 0.000 1.282 94 P CA 0.236 63.459 63.100 0.206 0.000 0.778 94 P CB 0.537 32.331 31.700 0.157 0.000 1.222 95 Y N -1.055 119.243 120.300 -0.003 0.000 2.345 95 Y HA 0.233 4.783 4.550 0.000 0.000 0.331 95 Y C 1.052 176.957 175.900 0.009 0.000 0.959 95 Y CA -0.937 57.159 58.100 -0.006 0.000 1.204 95 Y CB 1.112 39.561 38.460 -0.018 0.000 1.135 95 Y HN 0.053 nan 8.280 nan 0.000 0.477 96 M N 4.263 123.926 119.600 0.106 0.000 3.235 96 M HA 0.058 4.538 4.480 0.000 0.000 0.184 96 M C 0.142 176.502 176.300 0.100 0.000 1.325 96 M CA 0.101 55.450 55.300 0.083 0.000 1.374 96 M CB -2.122 30.506 32.600 0.047 0.000 1.620 96 M HN 0.373 nan 8.290 nan 0.000 0.429 97 V N -1.175 118.820 119.914 0.134 0.000 3.234 97 V HA 0.776 4.896 4.120 0.000 0.000 0.317 97 V C -0.519 175.626 176.094 0.085 0.000 1.147 97 V CA -0.813 61.557 62.300 0.116 0.000 1.037 97 V CB 2.423 34.331 31.823 0.142 0.000 1.148 97 V HN 0.493 nan 8.190 nan 0.000 0.455 98 Q N 1.325 121.170 119.800 0.075 0.000 2.795 98 Q HA 0.495 4.835 4.340 0.000 0.000 0.220 98 Q C -2.142 173.896 176.000 0.065 0.000 0.795 98 Q CA -0.599 55.241 55.803 0.062 0.000 0.875 98 Q CB 1.328 30.101 28.738 0.059 0.000 1.467 98 Q HN 0.896 nan 8.270 nan 0.000 0.449 99 L N 0.974 122.233 121.223 0.061 0.000 2.313 99 L HA 0.758 5.098 4.340 0.000 0.000 0.268 99 L C -0.874 176.043 176.870 0.078 0.000 1.010 99 L CA -0.945 53.938 54.840 0.071 0.000 0.814 99 L CB 0.852 42.954 42.059 0.072 0.000 1.304 99 L HN 0.456 nan 8.230 nan 0.000 0.441 100 L N 1.446 122.721 121.223 0.087 0.000 2.349 100 L HA 0.644 4.984 4.340 0.000 0.000 0.278 100 L C -1.042 175.902 176.870 0.123 0.000 0.996 100 L CA -0.743 54.158 54.840 0.102 0.000 0.825 100 L CB 2.124 44.228 42.059 0.074 0.000 1.243 100 L HN 0.358 nan 8.230 nan 0.000 0.412 101 V N 2.465 122.476 119.914 0.161 0.000 2.313 101 V HA 0.647 4.767 4.120 0.000 0.000 0.278 101 V C 0.491 176.720 176.094 0.225 0.000 1.017 101 V CA -0.391 62.008 62.300 0.165 0.000 0.823 101 V CB 1.178 33.065 31.823 0.107 0.000 1.010 101 V HN 0.854 nan 8.190 nan 0.000 0.443 102 G N 2.379 111.293 108.800 0.190 0.000 2.482 102 G HA2 0.874 4.834 3.960 0.000 0.000 0.317 102 G HA3 0.874 4.834 3.960 0.000 0.000 0.317 102 G C -0.278 174.738 174.900 0.193 0.000 1.241 102 G CA -0.217 44.998 45.100 0.192 0.000 0.967 102 G HN 1.139 nan 8.290 nan 0.000 0.482 103 G N -0.745 108.174 108.800 0.199 0.000 2.320 103 G HA2 0.461 4.421 3.960 0.000 0.000 0.296 103 G HA3 0.461 4.421 3.960 0.000 0.000 0.296 103 G C -1.797 173.201 174.900 0.164 0.000 1.306 103 G CA -0.794 44.423 45.100 0.195 0.000 0.836 103 G HN 0.782 nan 8.290 nan 0.000 0.517 104 I N 0.936 121.590 120.570 0.140 0.000 2.499 104 I HA 0.382 4.552 4.170 0.000 0.000 0.288 104 I C 0.084 176.214 176.117 0.023 0.000 1.048 104 I CA -0.722 60.598 61.300 0.033 0.000 1.062 104 I CB 2.299 40.266 38.000 -0.055 0.000 1.238 104 I HN 0.805 nan 8.210 nan 0.000 0.426 105 D N 1.634 122.065 120.400 0.051 0.000 3.161 105 D HA -0.016 4.624 4.640 0.000 0.000 0.287 105 D C 1.328 177.623 176.300 -0.008 0.000 1.343 105 D CA 0.769 54.804 54.000 0.058 0.000 1.070 105 D CB 0.112 41.009 40.800 0.162 0.000 1.188 105 D HN 0.509 nan 8.370 nan 0.000 0.409 106 T N -2.933 111.635 114.554 0.023 0.000 2.954 106 T HA 0.653 5.003 4.350 0.000 0.000 0.252 106 T C 0.528 175.193 174.700 -0.058 0.000 0.983 106 T CA 0.128 62.226 62.100 -0.004 0.000 0.941 106 T CB 0.478 69.375 68.868 0.049 0.000 1.141 106 T HN 0.432 nan 8.240 nan 0.000 0.500 107 A N 1.966 124.704 122.820 -0.137 0.000 2.587 107 A HA 0.781 5.101 4.320 0.000 0.000 0.293 107 A C -3.187 174.096 177.584 -0.502 0.000 1.087 107 A CA -1.941 49.925 52.037 -0.287 0.000 0.692 107 A CB 1.226 20.058 19.000 -0.281 0.000 1.291 107 A HN 0.078 nan 8.150 nan 0.000 0.407 108 P HA 0.316 nan 4.420 nan 0.000 0.282 108 P C -1.057 176.062 177.300 -0.302 0.000 1.274 108 P CA 0.567 63.520 63.100 -0.245 0.000 0.770 108 P CB 0.417 32.048 31.700 -0.115 0.000 0.867 109 H N 1.126 120.244 119.070 0.079 0.000 2.771 109 H HA 0.622 5.178 4.556 0.000 0.000 0.367 109 H C -0.458 174.928 175.328 0.097 0.000 1.172 109 H CA -0.996 55.106 56.048 0.091 0.000 1.186 109 H CB 2.359 32.273 29.762 0.253 0.000 1.790 109 H HN 0.110 nan 8.280 nan 0.000 0.556 110 V N 2.434 122.442 119.914 0.156 0.000 2.697 110 V HA 0.197 4.317 4.120 0.000 0.000 0.300 110 V C -1.314 174.748 176.094 -0.054 0.000 1.115 110 V CA -0.601 61.763 62.300 0.107 0.000 0.912 110 V CB 1.468 33.310 31.823 0.032 0.000 1.024 110 V HN 0.472 nan 8.190 nan 0.000 0.431 111 F N 2.117 122.103 119.950 0.060 0.000 2.508 111 F HA 0.686 5.213 4.527 0.000 0.000 0.325 111 F C 0.497 176.320 175.800 0.038 0.000 1.090 111 F CA -0.518 57.505 58.000 0.040 0.000 0.945 111 F CB 2.333 41.345 39.000 0.020 0.000 1.156 111 F HN 0.388 nan 8.300 nan 0.000 0.463 112 S N 4.457 120.269 115.700 0.187 0.000 2.474 112 S HA 0.738 5.208 4.470 0.000 0.000 0.321 112 S C -0.832 173.844 174.600 0.126 0.000 1.080 112 S CA -0.442 57.835 58.200 0.129 0.000 1.106 112 S CB -0.059 63.196 63.200 0.092 0.000 0.984 112 S HN 0.474 nan 8.310 nan 0.000 0.464 113 I N 4.299 124.929 120.570 0.100 0.000 2.474 113 I HA 0.425 4.595 4.170 0.000 0.000 0.294 113 I C -0.506 175.636 176.117 0.041 0.000 1.005 113 I CA -0.977 60.362 61.300 0.064 0.000 1.113 113 I CB 1.972 39.994 38.000 0.037 0.000 1.289 113 I HN 0.587 nan 8.210 nan 0.000 0.436 114 D N 4.510 124.928 120.400 0.030 0.000 2.487 114 D HA 0.402 5.042 4.640 0.000 0.000 0.262 114 D C 0.876 177.186 176.300 0.017 0.000 1.130 114 D CA -0.817 53.200 54.000 0.027 0.000 1.038 114 D CB 1.098 41.914 40.800 0.028 0.000 1.142 114 D HN 0.506 nan 8.370 nan 0.000 0.575 115 A N -0.426 122.414 122.820 0.034 0.000 2.186 115 A HA 0.093 4.413 4.320 0.000 0.000 0.219 115 A C 1.912 179.516 177.584 0.034 0.000 1.159 115 A CA 1.820 53.886 52.037 0.047 0.000 0.680 115 A CB -1.116 17.930 19.000 0.075 0.000 0.787 115 A HN 0.636 nan 8.150 nan 0.000 0.467 116 A N -2.132 120.700 122.820 0.020 0.000 1.984 116 A HA 0.414 4.734 4.320 0.000 0.000 0.214 116 A C 1.909 179.482 177.584 -0.019 0.000 1.173 116 A CA 1.432 53.475 52.037 0.009 0.000 0.673 116 A CB -0.428 18.581 19.000 0.015 0.000 0.830 116 A HN 1.743 nan 8.150 nan 0.000 0.453 117 G N -2.265 106.521 108.800 -0.024 0.000 2.192 117 G HA2 0.024 3.984 3.960 0.000 0.000 0.193 117 G HA3 0.024 3.984 3.960 0.000 0.000 0.193 117 G C 0.628 175.516 174.900 -0.020 0.000 0.999 117 G CA 0.057 45.131 45.100 -0.042 0.000 0.659 117 G HN 1.332 nan 8.290 nan 0.000 0.503 118 G N 1.073 109.873 108.800 -0.000 0.000 2.372 118 G HA2 0.566 4.526 3.960 0.000 0.000 0.286 118 G HA3 0.566 4.526 3.960 0.000 0.000 0.286 118 G C 0.413 175.338 174.900 0.043 0.000 1.153 118 G CA 0.972 46.083 45.100 0.017 0.000 0.985 118 G HN 1.499 nan 8.290 nan 0.000 0.429 119 S N 1.377 117.118 115.700 0.068 0.000 2.437 119 S HA 0.673 5.143 4.470 0.000 0.000 0.305 119 S C -0.481 174.245 174.600 0.210 0.000 1.109 119 S CA -0.751 57.538 58.200 0.149 0.000 1.099 119 S CB 2.040 65.325 63.200 0.141 0.000 1.004 119 S HN 0.390 nan 8.310 nan 0.000 0.475 120 V N 3.268 123.287 119.914 0.175 0.000 2.588 120 V HA 0.477 4.597 4.120 0.000 0.000 0.304 120 V C 0.027 176.059 176.094 -0.102 0.000 1.042 120 V CA -0.781 61.561 62.300 0.070 0.000 0.877 120 V CB 1.629 33.467 31.823 0.026 0.000 0.996 120 V HN 1.029 nan 8.190 nan 0.000 0.425 121 E N 2.933 122.905 120.200 -0.379 0.000 2.331 121 E HA 0.470 4.820 4.350 0.000 0.000 0.272 121 E C -1.092 175.324 176.600 -0.306 0.000 1.036 121 E CA -0.164 55.783 56.400 -0.755 0.000 0.864 121 E CB 1.414 30.437 29.700 -1.129 0.000 1.035 121 E HN 0.795 nan 8.360 nan 0.000 0.408 122 D N 1.849 122.115 120.400 -0.223 0.000 2.812 122 D HA 0.267 4.907 4.640 0.000 0.000 0.318 122 D C 0.678 176.945 176.300 -0.056 0.000 1.234 122 D CA -0.563 53.396 54.000 -0.069 0.000 0.989 122 D CB 0.857 41.677 40.800 0.032 0.000 1.442 122 D HN 0.448 nan 8.370 nan 0.000 0.537 123 I N -0.157 120.398 120.570 -0.026 0.000 2.235 123 I HA 0.019 4.189 4.170 0.000 0.000 0.241 123 I C 0.115 176.117 176.117 -0.191 0.000 1.085 123 I CA 0.703 61.905 61.300 -0.162 0.000 1.378 123 I CB -0.182 37.601 38.000 -0.361 0.000 1.076 123 I HN 0.310 nan 8.210 nan 0.000 0.415 124 Y N 0.302 120.450 120.300 -0.253 0.000 2.609 124 Y HA 0.856 5.406 4.550 0.000 0.000 0.342 124 Y C -0.843 174.954 175.900 -0.171 0.000 1.058 124 Y CA -3.576 54.349 58.100 -0.293 0.000 1.055 124 Y CB 0.757 38.928 38.460 -0.483 0.000 1.292 124 Y HN -0.054 nan 8.280 nan 0.000 0.476 125 A N 0.890 123.658 122.820 -0.086 0.000 2.491 125 A HA 0.597 4.917 4.320 0.000 0.000 0.293 125 A C -1.434 175.992 177.584 -0.264 0.000 1.047 125 A CA -0.448 51.524 52.037 -0.107 0.000 0.735 125 A CB 1.428 20.456 19.000 0.045 0.000 1.281 125 A HN 0.880 nan 8.150 nan 0.000 0.398 126 S N 1.729 117.160 115.700 -0.448 0.000 2.498 126 S HA 0.652 5.122 4.470 0.000 0.000 0.324 126 S C 0.109 174.709 174.600 0.001 0.000 1.071 126 S CA 0.197 58.206 58.200 -0.317 0.000 1.113 126 S CB 0.191 63.016 63.200 -0.626 0.000 0.976 126 S HN 1.406 nan 8.310 nan 0.000 0.462 127 T N 1.665 116.224 114.554 0.007 0.000 2.837 127 T HA 0.844 5.194 4.350 0.000 0.000 0.285 127 T C 0.401 175.125 174.700 0.040 0.000 0.984 127 T CA -0.106 62.023 62.100 0.048 0.000 1.049 127 T CB 1.031 69.927 68.868 0.046 0.000 0.947 127 T HN 1.283 nan 8.240 nan 0.000 0.472 128 G N 1.455 110.287 108.800 0.053 0.000 2.375 128 G HA2 0.181 4.141 3.960 0.000 0.000 0.663 128 G HA3 0.181 4.141 3.960 0.000 0.000 0.663 128 G C 0.490 175.428 174.900 0.063 0.000 1.391 128 G CA -0.046 45.086 45.100 0.054 0.000 0.949 128 G HN 1.420 nan 8.290 nan 0.000 0.646 129 S N -0.901 114.840 115.700 0.069 0.000 2.440 129 S HA 0.065 4.535 4.470 0.000 0.000 0.240 129 S C 1.913 176.596 174.600 0.138 0.000 1.014 129 S CA 2.111 60.361 58.200 0.083 0.000 0.980 129 S CB 0.061 63.311 63.200 0.083 0.000 0.775 129 S HN 2.130 nan 8.310 nan 0.000 0.499 130 G N 0.743 109.646 108.800 0.171 0.000 3.774 130 G HA2 0.347 4.307 3.960 0.000 0.000 0.287 130 G HA3 0.347 4.307 3.960 0.000 0.000 0.287 130 G C 1.004 176.069 174.900 0.274 0.000 1.030 130 G CA 0.251 45.562 45.100 0.352 0.000 0.824 130 G HN 0.592 nan 8.290 nan 0.000 0.518 131 S N 0.933 116.701 115.700 0.112 0.000 2.428 131 S HA 0.013 4.483 4.470 0.000 0.000 0.230 131 S C -0.232 174.423 174.600 0.091 0.000 1.014 131 S CA 0.485 58.733 58.200 0.081 0.000 0.957 131 S CB -0.580 62.684 63.200 0.108 0.000 0.784 131 S HN 0.195 nan 8.310 nan 0.000 0.499 132 P HA 0.018 nan 4.420 nan 0.000 0.220 132 P C 0.672 177.812 177.300 -0.267 0.000 1.148 132 P CA 0.868 63.825 63.100 -0.239 0.000 0.803 132 P CB -0.164 31.231 31.700 -0.508 0.000 0.782 133 F N -1.449 118.529 119.950 0.046 0.000 2.179 133 F HA -0.072 4.455 4.527 0.000 0.000 0.292 133 F C 2.309 178.112 175.800 0.005 0.000 1.089 133 F CA 0.789 58.803 58.000 0.023 0.000 1.295 133 F CB -1.641 37.364 39.000 0.008 0.000 1.041 133 F HN -0.323 nan 8.300 nan 0.000 0.487 134 V N -1.127 118.874 119.914 0.146 0.000 2.469 134 V HA -0.308 3.812 4.120 0.000 0.000 0.251 134 V C 1.867 177.885 176.094 -0.127 0.000 1.064 134 V CA 1.669 63.956 62.300 -0.021 0.000 1.066 134 V CB -0.908 30.840 31.823 -0.125 0.000 0.667 134 V HN 0.314 nan 8.190 nan 0.000 0.461 135 Y N 1.029 121.259 120.300 -0.116 0.000 2.561 135 Y HA 0.128 4.678 4.550 0.000 0.000 0.291 135 Y C 2.249 178.080 175.900 -0.115 0.000 1.141 135 Y CA 0.767 58.745 58.100 -0.203 0.000 1.303 135 Y CB -0.500 37.829 38.460 -0.218 0.000 1.015 135 Y HN 0.244 nan 8.280 nan 0.000 0.547 136 G N -1.151 107.706 108.800 0.095 0.000 2.437 136 G HA2 -0.111 3.849 3.960 0.000 0.000 0.212 136 G HA3 -0.111 3.849 3.960 0.000 0.000 0.212 136 G C 1.702 176.656 174.900 0.090 0.000 1.174 136 G CA 0.880 46.032 45.100 0.087 0.000 0.811 136 G HN 0.188 nan 8.290 nan 0.000 0.537 137 V N 1.461 121.427 119.914 0.087 0.000 2.237 137 V HA -0.147 3.973 4.120 0.000 0.000 0.245 137 V C 2.901 179.058 176.094 0.106 0.000 1.046 137 V CA 1.503 63.853 62.300 0.084 0.000 1.007 137 V CB -0.765 31.099 31.823 0.069 0.000 0.638 137 V HN 0.297 nan 8.190 nan 0.000 0.445 138 L N -0.170 121.111 121.223 0.096 0.000 2.081 138 L HA -0.195 4.145 4.340 0.000 0.000 0.212 138 L C 2.333 179.405 176.870 0.337 0.000 1.080 138 L CA 1.378 56.348 54.840 0.216 0.000 0.754 138 L CB -0.596 41.496 42.059 0.055 0.000 0.893 138 L HN 0.375 nan 8.230 nan 0.000 0.433 139 E N -0.771 119.561 120.200 0.220 0.000 2.438 139 E HA -0.043 4.307 4.350 0.000 0.000 0.192 139 E C 1.092 177.791 176.600 0.166 0.000 1.110 139 E CA 0.277 56.814 56.400 0.228 0.000 0.893 139 E CB 0.275 30.067 29.700 0.154 0.000 0.990 139 E HN 0.228 nan 8.360 nan 0.000 0.490 140 S N -0.841 114.954 115.700 0.158 0.000 3.004 140 S HA 0.154 4.624 4.470 0.000 0.000 0.244 140 S C 0.584 175.245 174.600 0.102 0.000 0.870 140 S CA -0.259 58.007 58.200 0.109 0.000 1.267 140 S CB 0.217 63.467 63.200 0.083 0.000 1.208 140 S HN 0.130 nan 8.310 nan 0.000 0.624 141 Q N -0.506 119.378 119.800 0.140 0.000 1.892 141 Q HA 0.192 4.532 4.340 0.000 0.000 0.200 141 Q C -0.921 175.163 176.000 0.140 0.000 0.726 141 Q CA -0.218 55.653 55.803 0.115 0.000 0.853 141 Q CB 0.919 29.719 28.738 0.103 0.000 1.211 141 Q HN 0.595 nan 8.270 nan 0.000 0.420 142 Y N 1.286 121.629 120.300 0.072 0.000 2.299 142 Y HA 0.528 5.078 4.550 0.000 0.000 0.326 142 Y C -0.654 175.225 175.900 -0.034 0.000 1.164 142 Y CA 0.034 58.148 58.100 0.022 0.000 1.234 142 Y CB 1.593 40.069 38.460 0.025 0.000 1.219 142 Y HN -0.179 nan 8.280 nan 0.000 0.497 143 S N 4.024 119.129 115.700 -0.992 0.000 2.614 143 S HA 0.247 4.717 4.470 0.000 0.000 0.275 143 S C 0.199 174.225 174.600 -0.955 0.000 1.161 143 S CA -0.678 57.062 58.200 -0.767 0.000 0.969 143 S CB 0.976 63.971 63.200 -0.342 0.000 1.059 143 S HN 0.900 nan 8.310 nan 0.000 0.482 144 E N 2.910 122.701 120.200 -0.683 0.000 2.147 144 E HA -0.243 4.107 4.350 0.000 0.000 0.199 144 E C 1.469 177.918 176.600 -0.252 0.000 1.005 144 E CA 1.696 57.869 56.400 -0.379 0.000 0.810 144 E CB -0.028 29.570 29.700 -0.169 0.000 0.736 144 E HN 0.595 nan 8.360 nan 0.000 0.460 145 K N 0.458 120.724 120.400 -0.223 0.000 2.002 145 K HA -0.086 4.234 4.320 0.000 0.000 0.209 145 K C 0.876 177.397 176.600 -0.132 0.000 1.048 145 K CA 0.533 56.733 56.287 -0.144 0.000 0.930 145 K CB -0.336 32.093 32.500 -0.119 0.000 0.714 145 K HN 0.102 nan 8.250 nan 0.000 0.438 146 M N 2.125 121.625 119.600 -0.166 0.000 2.053 146 M HA -0.174 4.306 4.480 0.000 0.000 0.413 146 M C 0.636 176.896 176.300 -0.066 0.000 0.959 146 M CA 0.774 56.004 55.300 -0.116 0.000 0.660 146 M CB -0.617 31.901 32.600 -0.138 0.000 1.712 146 M HN 0.374 nan 8.290 nan 0.000 0.524 147 T N -0.451 114.076 114.554 -0.045 0.000 2.849 147 T HA 0.333 4.683 4.350 0.000 0.000 0.284 147 T C 1.121 175.811 174.700 -0.017 0.000 1.004 147 T CA -0.968 61.114 62.100 -0.029 0.000 1.021 147 T CB 1.086 69.940 68.868 -0.024 0.000 1.013 147 T HN 0.446 nan 8.240 nan 0.000 0.527 148 V N 1.378 121.283 119.914 -0.014 0.000 2.380 148 V HA -0.153 3.967 4.120 0.000 0.000 0.251 148 V C 2.320 178.411 176.094 -0.006 0.000 1.063 148 V CA 2.132 64.427 62.300 -0.009 0.000 1.055 148 V CB -0.706 31.111 31.823 -0.010 0.000 0.657 148 V HN 0.885 nan 8.190 nan 0.000 0.455 149 D N -0.729 119.667 120.400 -0.007 0.000 2.240 149 D HA -0.058 4.582 4.640 0.000 0.000 0.206 149 D C 2.161 178.460 176.300 -0.002 0.000 0.963 149 D CA 0.606 54.603 54.000 -0.005 0.000 0.863 149 D CB 0.035 40.831 40.800 -0.006 0.000 0.973 149 D HN 0.535 nan 8.370 nan 0.000 0.501 150 E N 0.668 120.865 120.200 -0.005 0.000 2.204 150 E HA -0.086 4.264 4.350 0.000 0.000 0.195 150 E C 2.031 178.638 176.600 0.012 0.000 0.990 150 E CA 0.716 57.114 56.400 -0.003 0.000 0.821 150 E CB -0.002 29.688 29.700 -0.017 0.000 0.750 150 E HN 0.212 nan 8.360 nan 0.000 0.477 151 G N 0.887 109.697 108.800 0.017 0.000 2.434 151 G HA2 -0.221 3.739 3.960 0.000 0.000 0.214 151 G HA3 -0.221 3.739 3.960 0.000 0.000 0.214 151 G C 1.672 176.590 174.900 0.031 0.000 1.202 151 G CA 0.337 45.462 45.100 0.042 0.000 0.788 151 G HN 0.145 nan 8.290 nan 0.000 0.539 152 V N 1.053 120.974 119.914 0.012 0.000 2.660 152 V HA -0.179 3.941 4.120 0.000 0.000 0.257 152 V C 2.384 178.481 176.094 0.006 0.000 1.088 152 V CA 2.184 64.486 62.300 0.002 0.000 1.106 152 V CB -0.253 31.567 31.823 -0.006 0.000 0.686 152 V HN 0.370 nan 8.190 nan 0.000 0.481 153 D N -0.869 119.537 120.400 0.011 0.000 2.144 153 D HA -0.065 4.575 4.640 0.000 0.000 0.207 153 D C 1.995 178.307 176.300 0.020 0.000 0.970 153 D CA 1.013 55.020 54.000 0.011 0.000 0.853 153 D CB 0.070 40.876 40.800 0.009 0.000 1.007 153 D HN 0.369 nan 8.370 nan 0.000 0.469 154 L N 1.799 123.043 121.223 0.035 0.000 1.978 154 L HA -0.221 4.119 4.340 0.000 0.000 0.218 154 L C 2.609 179.506 176.870 0.045 0.000 1.075 154 L CA 1.831 56.705 54.840 0.055 0.000 0.767 154 L CB -0.922 41.197 42.059 0.099 0.000 0.890 154 L HN 0.018 nan 8.230 nan 0.000 0.434 155 V N -1.696 118.240 119.914 0.037 0.000 2.278 155 V HA -0.333 3.787 4.120 0.000 0.000 0.251 155 V C 2.402 178.497 176.094 0.002 0.000 1.062 155 V CA 2.348 64.656 62.300 0.013 0.000 1.038 155 V CB -1.115 30.708 31.823 -0.000 0.000 0.646 155 V HN 0.523 nan 8.190 nan 0.000 0.447 156 I N 0.224 120.796 120.570 0.003 0.000 2.142 156 I HA -0.202 3.968 4.170 0.000 0.000 0.240 156 I C 3.086 179.203 176.117 0.001 0.000 1.078 156 I CA 2.154 63.452 61.300 -0.002 0.000 1.343 156 I CB -0.514 37.484 38.000 -0.002 0.000 1.046 156 I HN 0.234 nan 8.210 nan 0.000 0.405 157 R N 0.831 121.336 120.500 0.009 0.000 2.185 157 R HA -0.200 4.140 4.340 0.000 0.000 0.247 157 R C 2.271 178.579 176.300 0.012 0.000 1.159 157 R CA 1.475 57.582 56.100 0.011 0.000 0.988 157 R CB -0.482 29.831 30.300 0.021 0.000 0.871 157 R HN 0.444 nan 8.270 nan 0.000 0.458 158 A N 1.296 124.124 122.820 0.013 0.000 1.832 158 A HA -0.050 4.270 4.320 0.000 0.000 0.214 158 A C 2.049 179.637 177.584 0.007 0.000 1.242 158 A CA 0.831 52.876 52.037 0.014 0.000 0.603 158 A CB -0.487 18.513 19.000 -0.000 0.000 0.902 158 A HN 0.157 nan 8.150 nan 0.000 0.455 159 I N 0.962 121.529 120.570 -0.004 0.000 2.761 159 I HA -0.226 3.944 4.170 0.000 0.000 0.266 159 I C 1.934 178.039 176.117 -0.019 0.000 1.239 159 I CA 1.174 62.470 61.300 -0.008 0.000 1.451 159 I CB -0.218 37.773 38.000 -0.014 0.000 1.096 159 I HN 0.211 nan 8.210 nan 0.000 0.465 160 S N 0.254 115.942 115.700 -0.020 0.000 2.478 160 S HA 0.158 4.628 4.470 0.000 0.000 0.222 160 S C 2.092 176.663 174.600 -0.048 0.000 1.008 160 S CA 0.749 58.931 58.200 -0.030 0.000 0.928 160 S CB 0.253 63.441 63.200 -0.020 0.000 0.781 160 S HN 0.543 nan 8.310 nan 0.000 0.518 161 A N 1.322 124.115 122.820 -0.044 0.000 1.997 161 A HA 0.555 4.875 4.320 0.000 0.000 0.212 161 A C 2.217 179.705 177.584 -0.161 0.000 1.178 161 A CA 0.919 52.913 52.037 -0.072 0.000 0.698 161 A CB -0.757 18.230 19.000 -0.020 0.000 0.842 161 A HN 0.427 nan 8.150 nan 0.000 0.458 162 A N 0.605 123.363 122.820 -0.104 0.000 1.902 162 A HA -0.162 4.158 4.320 0.000 0.000 0.217 162 A C 1.965 179.409 177.584 -0.233 0.000 1.181 162 A CA 1.806 53.751 52.037 -0.153 0.000 0.623 162 A CB -0.470 18.560 19.000 0.049 0.000 0.818 162 A HN 0.467 nan 8.150 nan 0.000 0.443 163 K N -0.455 119.868 120.400 -0.129 0.000 2.519 163 K HA -0.077 4.243 4.320 0.000 0.000 0.196 163 K C 1.433 177.944 176.600 -0.147 0.000 1.041 163 K CA 0.828 57.049 56.287 -0.109 0.000 0.954 163 K CB 0.049 32.510 32.500 -0.066 0.000 0.774 163 K HN 0.398 nan 8.250 nan 0.000 0.480 164 Q N -0.436 119.237 119.800 -0.211 0.000 2.356 164 Q HA 0.086 4.426 4.340 0.000 0.000 0.205 164 Q C 1.160 176.996 176.000 -0.273 0.000 0.901 164 Q CA 0.512 56.195 55.803 -0.200 0.000 0.938 164 Q CB 0.855 29.496 28.738 -0.163 0.000 1.081 164 Q HN 0.181 nan 8.270 nan 0.000 0.517 165 R N -0.701 119.523 120.500 -0.461 0.000 2.561 165 R HA 0.113 4.453 4.340 0.000 0.000 0.213 165 R C -0.129 175.987 176.300 -0.308 0.000 0.885 165 R CA 0.040 55.842 56.100 -0.496 0.000 1.002 165 R CB 0.163 29.858 30.300 -1.009 0.000 1.432 165 R HN 0.060 nan 8.270 nan 0.000 0.651 166 D N 1.947 122.166 120.400 -0.302 0.000 2.422 166 D HA 0.017 4.657 4.640 0.000 0.000 0.227 166 D C 1.023 177.317 176.300 -0.009 0.000 1.190 166 D CA 0.034 54.033 54.000 -0.002 0.000 0.905 166 D CB 0.883 41.753 40.800 0.116 0.000 1.034 166 D HN 0.074 nan 8.370 nan 0.000 0.507 167 S N 2.345 118.050 115.700 0.007 0.000 2.488 167 S HA -0.234 4.236 4.470 0.000 0.000 0.246 167 S C 1.702 176.307 174.600 0.007 0.000 0.992 167 S CA 0.746 58.946 58.200 0.000 0.000 0.963 167 S CB -0.098 63.109 63.200 0.012 0.000 0.754 167 S HN 0.446 nan 8.310 nan 0.000 0.519 168 A N 0.256 123.092 122.820 0.026 0.000 2.220 168 A HA 0.516 4.836 4.320 0.000 0.000 0.211 168 A C 1.062 178.660 177.584 0.023 0.000 1.176 168 A CA -0.117 51.938 52.037 0.030 0.000 0.834 168 A CB 0.160 19.189 19.000 0.048 0.000 0.868 168 A HN 0.419 nan 8.150 nan 0.000 0.488 169 S N -0.931 114.779 115.700 0.016 0.000 2.549 169 S HA 0.731 5.201 4.470 0.000 0.000 0.297 169 S C 0.174 174.768 174.600 -0.010 0.000 1.115 169 S CA 0.059 58.265 58.200 0.009 0.000 1.059 169 S CB 1.696 64.907 63.200 0.018 0.000 1.046 169 S HN 0.965 nan 8.310 nan 0.000 0.506 170 G N -0.082 108.712 108.800 -0.009 0.000 2.341 170 G HA2 0.635 4.595 3.960 0.000 0.000 0.299 170 G HA3 0.635 4.595 3.960 0.000 0.000 0.299 170 G C -0.198 174.697 174.900 -0.009 0.000 1.274 170 G CA 0.398 45.488 45.100 -0.017 0.000 0.853 170 G HN 1.447 nan 8.290 nan 0.000 0.493 171 G N -1.032 107.761 108.800 -0.011 0.000 2.527 171 G HA2 0.268 4.228 3.960 0.000 0.000 0.227 171 G HA3 0.268 4.228 3.960 0.000 0.000 0.227 171 G C 0.391 175.287 174.900 -0.007 0.000 1.291 171 G CA 0.908 46.005 45.100 -0.005 0.000 0.904 171 G HN 1.871 nan 8.290 nan 0.000 0.577 172 M N -0.248 119.350 119.600 -0.003 0.000 1.801 172 M HA 0.756 5.236 4.480 0.000 0.000 0.198 172 M C 0.493 176.788 176.300 -0.009 0.000 1.248 172 M CA 0.112 55.409 55.300 -0.005 0.000 0.893 172 M CB 0.236 32.836 32.600 -0.001 0.000 1.199 172 M HN 0.583 nan 8.290 nan 0.000 0.482 173 I N 1.452 122.016 120.570 -0.010 0.000 2.649 173 I HA 0.192 4.362 4.170 0.000 0.000 0.275 173 I C -1.130 174.978 176.117 -0.016 0.000 1.153 173 I CA -0.669 60.622 61.300 -0.015 0.000 1.069 173 I CB 0.782 38.773 38.000 -0.015 0.000 1.227 173 I HN 0.452 nan 8.210 nan 0.000 0.505 174 D N 4.494 124.882 120.400 -0.020 0.000 2.425 174 D HA 0.277 4.917 4.640 0.000 0.000 0.247 174 D C -0.384 175.900 176.300 -0.027 0.000 1.147 174 D CA 0.613 54.602 54.000 -0.019 0.000 0.879 174 D CB 1.823 42.607 40.800 -0.028 0.000 1.179 174 D HN 0.058 nan 8.370 nan 0.000 0.456 175 V N 1.239 121.139 119.914 -0.024 0.000 3.007 175 V HA 0.842 4.962 4.120 0.000 0.000 0.311 175 V C -0.035 176.022 176.094 -0.062 0.000 1.120 175 V CA -0.814 61.461 62.300 -0.041 0.000 0.980 175 V CB 1.905 33.708 31.823 -0.034 0.000 1.033 175 V HN 0.696 nan 8.190 nan 0.000 0.429 176 A N 2.364 125.112 122.820 -0.120 0.000 2.569 176 A HA 0.997 5.317 4.320 0.000 0.000 0.290 176 A C -1.640 175.800 177.584 -0.240 0.000 1.136 176 A CA -0.697 51.198 52.037 -0.236 0.000 0.710 176 A CB 2.324 21.033 19.000 -0.485 0.000 1.303 176 A HN 0.930 nan 8.150 nan 0.000 0.413 177 V N 1.088 120.833 119.914 -0.281 0.000 2.655 177 V HA 0.337 4.457 4.120 0.000 0.000 0.301 177 V C -0.970 175.032 176.094 -0.154 0.000 1.082 177 V CA -0.078 62.118 62.300 -0.172 0.000 0.899 177 V CB 1.646 33.418 31.823 -0.085 0.000 1.014 177 V HN 0.735 nan 8.190 nan 0.000 0.429 178 I N 4.256 124.766 120.570 -0.100 0.000 2.304 178 I HA 0.439 4.609 4.170 0.000 0.000 0.291 178 I C 0.062 176.194 176.117 0.026 0.000 1.018 178 I CA 0.179 61.481 61.300 0.003 0.000 1.260 178 I CB 1.568 39.606 38.000 0.063 0.000 1.390 178 I HN 0.608 nan 8.210 nan 0.000 0.475 179 T N 5.216 119.803 114.554 0.054 0.000 2.829 179 T HA 0.245 4.595 4.350 0.000 0.000 0.280 179 T C 0.855 175.567 174.700 0.020 0.000 0.999 179 T CA -0.726 61.389 62.100 0.024 0.000 0.983 179 T CB 2.239 71.121 68.868 0.023 0.000 0.968 179 T HN 0.454 nan 8.240 nan 0.000 0.446 180 R N 2.438 122.903 120.500 -0.058 0.000 2.170 180 R HA -0.095 4.245 4.340 0.000 0.000 0.242 180 R C 1.969 178.225 176.300 -0.075 0.000 1.145 180 R CA 1.685 57.688 56.100 -0.160 0.000 0.984 180 R CB -0.280 29.928 30.300 -0.153 0.000 0.869 180 R HN 0.692 nan 8.270 nan 0.000 0.455 181 K N -0.612 119.787 120.400 -0.000 0.000 2.044 181 K HA -0.055 4.265 4.320 0.000 0.000 0.204 181 K C 0.601 177.258 176.600 0.095 0.000 1.045 181 K CA 1.582 57.892 56.287 0.038 0.000 0.951 181 K CB 0.073 32.586 32.500 0.022 0.000 0.738 181 K HN 0.160 nan 8.250 nan 0.000 0.443 182 D N 0.342 120.801 120.400 0.098 0.000 2.349 182 D HA 0.099 4.739 4.640 0.000 0.000 0.214 182 D C 0.836 177.242 176.300 0.175 0.000 1.063 182 D CA 0.745 54.813 54.000 0.113 0.000 0.847 182 D CB 0.588 41.431 40.800 0.071 0.000 0.933 182 D HN 0.494 nan 8.370 nan 0.000 0.513 183 G N 1.436 110.404 108.800 0.281 0.000 2.682 183 G HA2 -0.340 3.620 3.960 0.000 0.000 0.256 183 G HA3 -0.340 3.620 3.960 0.000 0.000 0.256 183 G C -0.300 174.758 174.900 0.264 0.000 1.333 183 G CA -0.412 44.937 45.100 0.416 0.000 0.904 183 G HN 0.295 nan 8.290 nan 0.000 0.569 184 Y N -0.293 120.080 120.300 0.120 0.000 2.717 184 Y HA 0.390 4.940 4.550 0.000 0.000 0.330 184 Y C 0.557 176.488 175.900 0.050 0.000 1.217 184 Y CA 0.583 58.728 58.100 0.075 0.000 1.506 184 Y CB 0.402 38.891 38.460 0.048 0.000 1.268 184 Y HN 0.679 nan 8.280 nan 0.000 0.561 185 V N 7.496 127.430 119.914 0.034 0.000 2.624 185 V HA 0.144 4.264 4.120 0.000 0.000 0.294 185 V C -0.556 175.526 176.094 -0.021 0.000 1.077 185 V CA -1.093 61.267 62.300 0.101 0.000 0.905 185 V CB 1.444 33.299 31.823 0.052 0.000 1.025 185 V HN 0.759 nan 8.190 nan 0.000 0.440 186 Q N 3.966 123.841 119.800 0.126 0.000 2.293 186 Q HA 0.604 4.944 4.340 0.000 0.000 0.251 186 Q C -0.759 175.266 176.000 0.042 0.000 0.930 186 Q CA -0.510 55.338 55.803 0.075 0.000 0.893 186 Q CB 1.243 30.100 28.738 0.198 0.000 1.215 186 Q HN 0.713 nan 8.270 nan 0.000 0.425 187 L N 4.261 125.490 121.223 0.010 0.000 2.436 187 L HA 0.415 4.755 4.340 0.000 0.000 0.265 187 L C -2.024 174.857 176.870 0.019 0.000 1.168 187 L CA -2.173 52.672 54.840 0.009 0.000 0.815 187 L CB 0.042 42.098 42.059 -0.005 0.000 1.109 187 L HN 0.549 nan 8.230 nan 0.000 0.462 188 P HA 0.157 nan 4.420 nan 0.000 0.278 188 P C 0.453 177.760 177.300 0.013 0.000 1.238 188 P CA -0.350 62.761 63.100 0.018 0.000 0.794 188 P CB 0.883 32.592 31.700 0.016 0.000 0.955 189 T N 0.758 115.320 114.554 0.013 0.000 2.635 189 T HA -0.214 4.137 4.350 0.000 0.000 0.267 189 T C 1.346 176.050 174.700 0.006 0.000 1.040 189 T CA 2.095 64.201 62.100 0.009 0.000 1.156 189 T CB -0.926 67.948 68.868 0.010 0.000 0.863 189 T HN 0.647 nan 8.240 nan 0.000 0.430 190 D N 1.424 121.828 120.400 0.006 0.000 2.126 190 D HA -0.275 4.365 4.640 0.000 0.000 0.190 190 D C 2.090 178.392 176.300 0.003 0.000 1.001 190 D CA 1.711 55.714 54.000 0.005 0.000 0.841 190 D CB -0.810 39.993 40.800 0.005 0.000 0.949 190 D HN 0.488 nan 8.370 nan 0.000 0.446 191 Q N -0.037 119.765 119.800 0.004 0.000 2.135 191 Q HA -0.147 4.193 4.340 0.000 0.000 0.204 191 Q C 2.394 178.395 176.000 0.000 0.000 0.981 191 Q CA 1.142 56.946 55.803 0.003 0.000 0.856 191 Q CB 0.020 28.760 28.738 0.004 0.000 0.902 191 Q HN 0.303 nan 8.270 nan 0.000 0.425 192 I N 0.869 121.439 120.570 0.000 0.000 2.252 192 I HA -0.209 3.961 4.170 0.000 0.000 0.245 192 I C 1.988 178.104 176.117 -0.003 0.000 1.102 192 I CA 1.429 62.727 61.300 -0.002 0.000 1.385 192 I CB -1.139 36.859 38.000 -0.003 0.000 1.064 192 I HN 0.350 nan 8.210 nan 0.000 0.414 193 E N 0.802 121.001 120.200 -0.002 0.000 2.110 193 E HA -0.163 4.187 4.350 0.000 0.000 0.193 193 E C 2.305 178.904 176.600 -0.002 0.000 0.988 193 E CA 1.488 57.886 56.400 -0.002 0.000 0.804 193 E CB -0.079 29.621 29.700 -0.001 0.000 0.745 193 E HN 0.372 nan 8.360 nan 0.000 0.458 194 S N 0.973 116.672 115.700 -0.001 0.000 2.359 194 S HA -0.199 4.271 4.470 0.000 0.000 0.222 194 S C 1.832 176.431 174.600 -0.002 0.000 1.038 194 S CA 1.111 59.310 58.200 -0.001 0.000 1.051 194 S CB -0.238 62.962 63.200 -0.000 0.000 0.944 194 S HN 0.237 nan 8.310 nan 0.000 0.433 195 R N 0.908 121.406 120.500 -0.002 0.000 2.096 195 R HA -0.102 4.239 4.340 0.000 0.000 0.240 195 R C 2.246 178.545 176.300 -0.003 0.000 1.139 195 R CA 1.355 57.453 56.100 -0.002 0.000 0.952 195 R CB -1.279 29.019 30.300 -0.002 0.000 0.854 195 R HN 0.457 nan 8.270 nan 0.000 0.436 196 I N 0.774 121.342 120.570 -0.004 0.000 2.039 196 I HA -0.333 3.837 4.170 0.000 0.000 0.233 196 I C 2.714 178.828 176.117 -0.005 0.000 1.040 196 I CA 1.510 62.807 61.300 -0.005 0.000 1.308 196 I CB -0.530 37.466 38.000 -0.007 0.000 1.035 196 I HN 0.141 nan 8.210 nan 0.000 0.392 197 R N 1.017 121.514 120.500 -0.005 0.000 2.165 197 R HA -0.292 4.048 4.340 0.000 0.000 0.254 197 R C 2.285 178.582 176.300 -0.004 0.000 1.153 197 R CA 2.510 58.608 56.100 -0.004 0.000 0.971 197 R CB -0.580 29.718 30.300 -0.004 0.000 0.878 197 R HN 0.553 nan 8.270 nan 0.000 0.449 198 K N 0.704 121.102 120.400 -0.003 0.000 2.025 198 K HA -0.132 4.188 4.320 0.000 0.000 0.207 198 K C 2.037 178.636 176.600 -0.002 0.000 1.049 198 K CA 1.437 57.723 56.287 -0.002 0.000 0.933 198 K CB -0.441 32.057 32.500 -0.002 0.000 0.714 198 K HN 0.122 nan 8.250 nan 0.000 0.438 199 L N 0.099 121.321 121.223 -0.002 0.000 1.955 199 L HA -0.079 4.261 4.340 0.000 0.000 0.213 199 L C 1.657 178.525 176.870 -0.003 0.000 1.072 199 L CA 1.744 56.583 54.840 -0.002 0.000 0.755 199 L CB -0.663 41.395 42.059 -0.002 0.000 0.888 199 L HN 0.789 nan 8.230 nan 0.000 0.432 200 G N -1.312 107.485 108.800 -0.005 0.000 2.665 200 G HA2 0.001 3.961 3.960 0.000 0.000 0.220 200 G HA3 0.001 3.961 3.960 0.000 0.000 0.220 200 G C -0.381 174.514 174.900 -0.009 0.000 1.002 200 G CA -0.686 44.410 45.100 -0.006 0.000 0.893 200 G HN 0.055 nan 8.290 nan 0.000 0.586 201 L N 1.005 122.222 121.223 -0.010 0.000 2.400 201 L HA 0.858 5.198 4.340 0.000 0.000 0.264 201 L C 0.644 177.505 176.870 -0.014 0.000 1.061 201 L CA -1.437 53.394 54.840 -0.014 0.000 0.799 201 L CB 1.611 43.660 42.059 -0.016 0.000 1.240 201 L HN 0.307 nan 8.230 nan 0.000 0.461 202 I N 0.701 121.261 120.570 -0.017 0.000 2.468 202 I HA 0.776 4.946 4.170 0.000 0.000 0.285 202 I C -0.732 175.374 176.117 -0.019 0.000 1.039 202 I CA -0.652 60.638 61.300 -0.016 0.000 1.074 202 I CB 1.910 39.900 38.000 -0.016 0.000 1.228 202 I HN 0.674 nan 8.210 nan 0.000 0.436 203 L N 0.000 121.213 121.223 -0.016 0.000 2.949 203 L HA 0.000 4.340 4.340 0.000 0.000 0.249 203 L CA 0.000 54.830 54.840 -0.016 0.000 0.813 203 L CB 0.000 42.046 42.059 -0.021 0.000 0.961 203 L HN 0.000 nan 8.230 nan 0.000 0.502