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_J 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 0.039 0.000 1.109 1 T CA 0.000 62.126 62.100 0.043 0.000 1.349 1 T CB 0.000 68.898 68.868 0.051 0.000 0.612 2 T N 3.602 118.177 114.554 0.036 0.000 2.761 2 T HA 0.635 4.985 4.350 -0.000 0.000 0.296 2 T C 0.539 175.242 174.700 0.005 0.000 0.934 2 T CA 0.084 62.203 62.100 0.032 0.000 1.091 2 T CB 1.164 70.060 68.868 0.047 0.000 0.896 2 T HN 0.870 nan 8.240 nan 0.000 0.515 3 T N 0.040 114.590 114.554 -0.007 0.000 2.864 3 T HA 0.808 5.158 4.350 -0.000 0.000 0.299 3 T C -0.989 173.678 174.700 -0.056 0.000 1.166 3 T CA -0.795 61.288 62.100 -0.028 0.000 1.007 3 T CB 1.967 70.822 68.868 -0.021 0.000 1.219 3 T HN 0.532 nan 8.240 nan 0.000 0.506 4 V N -0.588 119.287 119.914 -0.065 0.000 3.242 4 V HA 0.893 5.013 4.120 -0.000 0.000 0.298 4 V C -1.066 174.988 176.094 -0.066 0.000 1.352 4 V CA 0.100 62.339 62.300 -0.102 0.000 1.052 4 V CB 2.082 33.819 31.823 -0.144 0.000 1.101 4 V HN 1.674 nan 8.190 nan 0.000 0.446 5 G N 4.617 113.376 108.800 -0.068 0.000 2.575 5 G HA2 0.609 4.569 3.960 -0.000 0.000 0.279 5 G HA3 0.609 4.569 3.960 -0.000 0.000 0.279 5 G C -1.090 173.788 174.900 -0.036 0.000 1.460 5 G CA -0.177 44.904 45.100 -0.032 0.000 1.214 5 G HN 1.286 nan 8.290 nan 0.000 0.582 6 I N 0.461 121.008 120.570 -0.040 0.000 2.525 6 I HA 0.840 5.010 4.170 -0.000 0.000 0.301 6 I C 0.378 176.477 176.117 -0.030 0.000 0.992 6 I CA -0.813 60.440 61.300 -0.078 0.000 1.162 6 I CB 2.214 40.171 38.000 -0.072 0.000 1.332 6 I HN 0.380 nan 8.210 nan 0.000 0.458 7 T N 3.435 117.964 114.554 -0.041 0.000 2.897 7 T HA 0.727 5.077 4.350 -0.000 0.000 0.278 7 T C -0.265 174.486 174.700 0.085 0.000 0.981 7 T CA -0.654 61.453 62.100 0.012 0.000 0.973 7 T CB 1.983 70.845 68.868 -0.010 0.000 1.092 7 T HN 0.587 nan 8.240 nan 0.000 0.543 8 L N -1.120 120.129 121.223 0.043 0.000 2.834 8 L HA 0.463 4.803 4.340 -0.000 0.000 0.277 8 L C -1.183 175.682 176.870 -0.009 0.000 0.944 8 L CA -0.752 54.109 54.840 0.036 0.000 1.065 8 L CB 1.557 43.635 42.059 0.031 0.000 1.623 8 L HN 0.769 nan 8.230 nan 0.000 0.347 9 K N 1.492 121.879 120.400 -0.021 0.000 2.285 9 K HA 0.191 4.511 4.320 -0.000 0.000 0.286 9 K C -0.652 175.926 176.600 -0.036 0.000 1.072 9 K CA -0.185 56.082 56.287 -0.033 0.000 0.913 9 K CB 0.243 32.723 32.500 -0.034 0.000 1.067 9 K HN 0.422 nan 8.250 nan 0.000 0.479 10 D N 0.800 121.171 120.400 -0.048 0.000 2.882 10 D HA -0.220 4.420 4.640 -0.000 0.000 0.229 10 D C -0.752 175.522 176.300 -0.043 0.000 1.167 10 D CA 1.408 55.376 54.000 -0.053 0.000 0.759 10 D CB -0.441 40.331 40.800 -0.046 0.000 1.088 10 D HN 0.699 nan 8.370 nan 0.000 0.425 11 A N -1.091 121.707 122.820 -0.036 0.000 2.612 11 A HA 0.701 5.021 4.320 -0.000 0.000 0.293 11 A C -1.033 176.543 177.584 -0.014 0.000 1.075 11 A CA -0.489 51.535 52.037 -0.022 0.000 0.680 11 A CB 2.233 21.224 19.000 -0.015 0.000 1.279 11 A HN 0.106 nan 8.150 nan 0.000 0.411 12 V N 1.743 121.651 119.914 -0.010 0.000 2.733 12 V HA 0.494 4.614 4.120 -0.000 0.000 0.306 12 V C -0.759 175.320 176.094 -0.025 0.000 1.084 12 V CA -0.197 62.100 62.300 -0.004 0.000 0.905 12 V CB 1.734 33.567 31.823 0.017 0.000 1.010 12 V HN 0.781 nan 8.190 nan 0.000 0.424 13 I N 4.473 125.030 120.570 -0.021 0.000 2.648 13 I HA 0.659 4.829 4.170 -0.000 0.000 0.304 13 I C -0.500 175.593 176.117 -0.041 0.000 1.009 13 I CA -0.679 60.595 61.300 -0.042 0.000 1.114 13 I CB 2.079 40.066 38.000 -0.022 0.000 1.293 13 I HN 0.451 nan 8.210 nan 0.000 0.449 14 M N 4.620 124.183 119.600 -0.062 0.000 2.206 14 M HA 0.564 5.044 4.480 -0.000 0.000 0.272 14 M C -1.237 175.031 176.300 -0.054 0.000 1.012 14 M CA -0.255 55.018 55.300 -0.045 0.000 0.986 14 M CB 2.338 34.922 32.600 -0.026 0.000 1.740 14 M HN 0.675 nan 8.290 nan 0.000 0.472 15 A N 2.003 124.796 122.820 -0.046 0.000 2.371 15 A HA 0.963 5.283 4.320 -0.000 0.000 0.311 15 A C -0.210 177.347 177.584 -0.045 0.000 1.068 15 A CA -0.516 51.495 52.037 -0.044 0.000 0.744 15 A CB 1.355 20.333 19.000 -0.036 0.000 1.239 15 A HN 0.789 nan 8.150 nan 0.000 0.435 16 T N -0.627 113.898 114.554 -0.049 0.000 2.718 16 T HA 0.859 5.209 4.350 -0.000 0.000 0.267 16 T C -0.161 174.518 174.700 -0.035 0.000 0.957 16 T CA -0.055 62.017 62.100 -0.047 0.000 1.025 16 T CB 1.220 70.042 68.868 -0.076 0.000 1.355 16 T HN 0.921 nan 8.240 nan 0.000 0.572 17 E N -0.499 119.684 120.200 -0.028 0.000 2.446 17 E HA 0.622 4.972 4.350 -0.000 0.000 0.267 17 E C -0.918 175.674 176.600 -0.014 0.000 0.955 17 E CA -1.232 55.158 56.400 -0.017 0.000 0.842 17 E CB 0.953 30.648 29.700 -0.007 0.000 1.504 17 E HN 0.901 nan 8.360 nan 0.000 0.438 18 R N 0.343 120.843 120.500 0.000 0.000 2.754 18 R HA 0.471 4.811 4.340 -0.000 0.000 0.255 18 R C -1.019 175.302 176.300 0.035 0.000 1.723 18 R CA -0.693 55.416 56.100 0.015 0.000 1.596 18 R CB 0.652 30.959 30.300 0.012 0.000 1.424 18 R HN 0.541 nan 8.270 nan 0.000 0.662 19 R N 1.827 122.349 120.500 0.037 0.000 2.621 19 R HA 0.485 4.825 4.340 -0.000 0.000 0.292 19 R C -1.401 174.932 176.300 0.055 0.000 0.969 19 R CA -0.681 55.444 56.100 0.042 0.000 0.887 19 R CB 2.360 32.670 30.300 0.017 0.000 1.180 19 R HN 0.242 nan 8.270 nan 0.000 0.450 20 V N 3.554 123.507 119.914 0.065 0.000 2.357 20 V HA 0.384 4.504 4.120 -0.000 0.000 0.284 20 V C 0.044 176.151 176.094 0.023 0.000 1.018 20 V CA -0.664 61.674 62.300 0.064 0.000 0.841 20 V CB 1.336 33.227 31.823 0.114 0.000 0.991 20 V HN 0.856 nan 8.190 nan 0.000 0.437 21 T N 4.856 119.434 114.554 0.040 0.000 2.910 21 T HA 0.735 5.085 4.350 -0.000 0.000 0.279 21 T C -0.032 174.716 174.700 0.081 0.000 0.989 21 T CA -0.651 61.480 62.100 0.051 0.000 0.968 21 T CB 1.241 70.136 68.868 0.046 0.000 1.135 21 T HN 0.594 nan 8.240 nan 0.000 0.562 22 M N 1.459 121.129 119.600 0.117 0.000 4.626 22 M HA 0.167 4.647 4.480 -0.000 0.000 0.540 22 M C -0.712 175.661 176.300 0.122 0.000 2.051 22 M CA -0.231 55.132 55.300 0.106 0.000 0.497 22 M CB 0.563 33.227 32.600 0.107 0.000 2.762 22 M HN 0.725 nan 8.290 nan 0.000 0.595 23 E N 0.345 120.596 120.200 0.086 0.000 2.917 23 E HA -0.185 4.165 4.350 -0.000 0.000 0.286 23 E C 0.015 176.669 176.600 0.090 0.000 1.372 23 E CA 1.537 57.982 56.400 0.076 0.000 1.598 23 E CB -0.617 29.122 29.700 0.064 0.000 1.937 23 E HN 0.707 nan 8.360 nan 0.000 0.554 24 N N 0.643 119.403 118.700 0.100 0.000 2.375 24 N HA 0.172 4.912 4.740 -0.000 0.000 0.220 24 N C -0.473 175.119 175.510 0.138 0.000 1.170 24 N CA 0.311 53.414 53.050 0.087 0.000 0.833 24 N CB -0.171 38.359 38.487 0.071 0.000 1.069 24 N HN 0.083 nan 8.380 nan 0.000 0.479 25 F N 0.558 120.499 119.950 -0.015 0.000 2.532 25 F HA 0.528 5.055 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 -1.070 56.915 58.000 -0.024 0.000 0.926 25 F CB 1.531 40.514 39.000 -0.028 0.000 1.168 25 F HN -0.199 nan 8.300 nan 0.000 0.459 26 I N 7.520 127.693 120.570 -0.661 0.000 2.437 26 I HA 0.124 4.294 4.170 -0.000 0.000 0.279 26 I C 0.620 176.436 176.117 -0.501 0.000 1.028 26 I CA -0.484 60.581 61.300 -0.390 0.000 1.142 26 I CB 1.645 39.478 38.000 -0.279 0.000 1.266 26 I HN 0.716 nan 8.210 nan 0.000 0.461 27 M N 3.781 123.268 119.600 -0.188 0.000 2.067 27 M HA -0.044 4.436 4.480 -0.000 0.000 0.260 27 M C 0.473 176.517 176.300 -0.427 0.000 1.069 27 M CA 1.794 56.938 55.300 -0.260 0.000 1.117 27 M CB -0.486 31.844 32.600 -0.450 0.000 1.334 27 M HN 0.469 nan 8.290 nan 0.000 0.407 28 H N -0.582 118.503 119.070 0.025 0.000 2.667 28 H HA 0.320 4.876 4.556 0.000 0.000 0.353 28 H C -0.047 175.277 175.328 -0.007 0.000 1.072 28 H CA -0.393 55.662 56.048 0.013 0.000 1.214 28 H CB 1.072 30.857 29.762 0.038 0.000 1.600 28 H HN 0.049 nan 8.280 nan 0.000 0.527 29 K N 1.187 121.644 120.400 0.095 0.000 2.444 29 K HA 0.080 4.400 4.320 -0.000 0.000 0.193 29 K C 0.169 176.798 176.600 0.049 0.000 1.024 29 K CA 0.169 56.479 56.287 0.038 0.000 1.077 29 K CB 0.538 33.042 32.500 0.007 0.000 0.833 29 K HN 0.339 nan 8.250 nan 0.000 0.517 30 N N 0.288 119.037 118.700 0.082 0.000 2.747 30 N HA 0.128 4.868 4.740 -0.000 0.000 0.262 30 N C -1.307 174.239 175.510 0.061 0.000 1.261 30 N CA -0.029 53.054 53.050 0.056 0.000 0.809 30 N CB 1.540 40.047 38.487 0.032 0.000 1.450 30 N HN 0.145 nan 8.380 nan 0.000 0.560 31 G N 1.142 109.986 108.800 0.073 0.000 3.140 31 G HA2 0.551 4.511 3.960 -0.000 0.000 0.271 31 G HA3 0.551 4.511 3.960 -0.000 0.000 0.271 31 G C -1.066 173.880 174.900 0.076 0.000 1.370 31 G CA -0.269 44.881 45.100 0.083 0.000 1.014 31 G HN 0.254 nan 8.290 nan 0.000 0.541 32 K N -0.525 119.950 120.400 0.126 0.000 2.182 32 K HA 0.590 4.910 4.320 -0.000 0.000 0.262 32 K C 0.336 176.937 176.600 0.001 0.000 0.957 32 K CA -0.411 55.946 56.287 0.116 0.000 0.842 32 K CB 1.676 34.415 32.500 0.397 0.000 1.099 32 K HN 0.373 nan 8.250 nan 0.000 0.438 33 K N 1.922 122.130 120.400 -0.320 0.000 2.562 33 K HA 0.187 4.507 4.320 -0.000 0.000 0.218 33 K C -0.793 175.395 176.600 -0.686 0.000 1.374 33 K CA -0.191 55.870 56.287 -0.376 0.000 0.996 33 K CB 0.731 33.150 32.500 -0.135 0.000 1.127 33 K HN 0.286 nan 8.250 nan 0.000 0.603 34 L N 1.502 122.230 121.223 -0.825 0.000 2.343 34 L HA 0.524 4.864 4.340 -0.000 0.000 0.278 34 L C -1.587 174.903 176.870 -0.633 0.000 0.996 34 L CA -0.481 54.020 54.840 -0.564 0.000 0.831 34 L CB 0.629 42.573 42.059 -0.191 0.000 1.232 34 L HN -0.161 nan 8.230 nan 0.000 0.413 35 F N 2.048 122.073 119.950 0.124 0.000 2.577 35 F HA 0.502 5.029 4.527 -0.000 0.000 0.318 35 F C -0.050 175.769 175.800 0.032 0.000 1.065 35 F CA -0.722 57.315 58.000 0.062 0.000 0.929 35 F CB 1.615 40.627 39.000 0.021 0.000 1.237 35 F HN 0.427 nan 8.300 nan 0.000 0.468 36 Q N 3.047 122.798 119.800 -0.081 0.000 2.322 36 Q HA 0.384 4.724 4.340 -0.000 0.000 0.256 36 Q C 0.453 176.373 176.000 -0.134 0.000 0.960 36 Q CA -0.193 55.313 55.803 -0.495 0.000 0.934 36 Q CB 0.933 28.874 28.738 -1.328 0.000 1.200 36 Q HN 0.916 nan 8.270 nan 0.000 0.435 37 I N 0.044 120.620 120.570 0.009 0.000 3.883 37 I HA 0.444 4.614 4.170 -0.000 0.000 0.326 37 I C -0.433 175.687 176.117 0.006 0.000 1.283 37 I CA 0.047 61.362 61.300 0.026 0.000 1.161 37 I CB 0.521 38.567 38.000 0.077 0.000 1.012 37 I HN 0.437 nan 8.210 nan 0.000 0.421 38 D N -0.853 119.542 120.400 -0.008 0.000 2.783 38 D HA 0.120 4.760 4.640 -0.000 0.000 0.253 38 D C 0.679 176.954 176.300 -0.043 0.000 1.206 38 D CA -0.033 53.961 54.000 -0.010 0.000 0.740 38 D CB 1.387 42.218 40.800 0.051 0.000 1.313 38 D HN -0.069 nan 8.370 nan 0.000 0.427 39 T N 0.632 115.104 114.554 -0.137 0.000 2.701 39 T HA -0.240 4.110 4.350 -0.000 0.000 0.265 39 T C 0.738 175.194 174.700 -0.408 0.000 1.032 39 T CA 1.879 63.765 62.100 -0.356 0.000 1.158 39 T CB -0.401 68.121 68.868 -0.576 0.000 0.854 39 T HN 0.427 nan 8.240 nan 0.000 0.463 40 Y N 0.884 121.259 120.300 0.124 0.000 2.629 40 Y HA 0.431 4.981 4.550 -0.000 0.000 0.282 40 Y C 0.137 176.135 175.900 0.164 0.000 0.994 40 Y CA -0.922 57.264 58.100 0.143 0.000 1.126 40 Y CB 0.233 38.757 38.460 0.106 0.000 1.187 40 Y HN 0.009 nan 8.280 nan 0.000 0.600 41 T N -0.892 113.842 114.554 0.300 0.000 2.932 41 T HA 0.750 5.100 4.350 -0.000 0.000 0.318 41 T C 0.043 174.938 174.700 0.324 0.000 1.265 41 T CA -0.788 61.472 62.100 0.267 0.000 1.036 41 T CB 2.203 71.184 68.868 0.188 0.000 1.209 41 T HN 0.332 nan 8.240 nan 0.000 0.484 42 G N 0.724 109.711 108.800 0.311 0.000 2.798 42 G HA2 0.843 4.803 3.960 -0.000 0.000 0.286 42 G HA3 0.843 4.803 3.960 -0.000 0.000 0.286 42 G C -1.687 173.354 174.900 0.236 0.000 1.389 42 G CA -0.807 44.513 45.100 0.367 0.000 0.894 42 G HN 0.787 nan 8.290 nan 0.000 0.488 43 M N 0.800 120.535 119.600 0.225 0.000 2.426 43 M HA 0.456 4.936 4.480 -0.000 0.000 0.289 43 M C -1.338 175.040 176.300 0.129 0.000 1.168 43 M CA -0.597 54.808 55.300 0.175 0.000 0.933 43 M CB 2.442 35.159 32.600 0.196 0.000 1.750 43 M HN 0.731 nan 8.290 nan 0.000 0.494 44 T N 2.389 116.995 114.554 0.087 0.000 2.809 44 T HA 0.601 4.951 4.350 -0.000 0.000 0.296 44 T C -0.241 174.498 174.700 0.065 0.000 1.015 44 T CA -0.826 61.290 62.100 0.026 0.000 0.954 44 T CB 0.047 68.916 68.868 0.002 0.000 0.950 44 T HN 0.525 nan 8.240 nan 0.000 0.450 45 I N 0.984 121.609 120.570 0.092 0.000 3.079 45 I HA 0.822 4.992 4.170 -0.000 0.000 0.295 45 I C 0.195 176.363 176.117 0.084 0.000 1.094 45 I CA -1.117 60.264 61.300 0.134 0.000 1.295 45 I CB 0.013 38.155 38.000 0.235 0.000 1.443 45 I HN 1.020 nan 8.210 nan 0.000 0.607 46 A N 2.099 124.973 122.820 0.089 0.000 2.401 46 A HA 0.649 4.969 4.320 -0.000 0.000 0.313 46 A C -0.136 177.492 177.584 0.074 0.000 1.013 46 A CA 0.021 52.100 52.037 0.071 0.000 1.034 46 A CB -0.040 18.992 19.000 0.055 0.000 1.324 46 A HN 2.185 nan 8.150 nan 0.000 0.366 47 G N 0.379 109.224 108.800 0.074 0.000 2.055 47 G HA2 0.427 4.387 3.960 -0.000 0.000 0.160 47 G HA3 0.427 4.387 3.960 -0.000 0.000 0.160 47 G C -0.910 174.033 174.900 0.072 0.000 1.087 47 G CA 0.048 45.189 45.100 0.069 0.000 1.269 47 G HN 2.084 nan 8.290 nan 0.000 0.461 48 L N 2.850 124.117 121.223 0.075 0.000 2.278 48 L HA 0.628 4.968 4.340 -0.000 0.000 0.287 48 L C 1.805 178.724 176.870 0.081 0.000 1.072 48 L CA 0.261 55.142 54.840 0.068 0.000 0.819 48 L CB 0.965 43.056 42.059 0.053 0.000 1.176 48 L HN 0.713 nan 8.230 nan 0.000 0.435 49 V N 5.827 125.790 119.914 0.082 0.000 2.227 49 V HA -0.301 3.819 4.120 -0.000 0.000 0.249 49 V C 2.273 178.418 176.094 0.086 0.000 1.046 49 V CA 2.319 64.677 62.300 0.097 0.000 1.015 49 V CB -2.004 29.878 31.823 0.098 0.000 0.648 49 V HN 1.007 nan 8.190 nan 0.000 0.460 50 G N 0.058 108.895 108.800 0.061 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 1.031 175.960 174.900 0.048 0.000 1.271 50 G CA 1.845 46.970 45.100 0.042 0.000 0.789 50 G HN 0.599 nan 8.290 nan 0.000 0.659 51 D N 0.835 121.253 120.400 0.031 0.000 2.230 51 D HA -0.187 4.453 4.640 -0.000 0.000 0.189 51 D C 2.792 179.189 176.300 0.161 0.000 1.006 51 D CA 2.411 56.453 54.000 0.069 0.000 0.853 51 D CB -0.747 40.098 40.800 0.076 0.000 0.959 51 D HN 0.425 nan 8.370 nan 0.000 0.449 52 A N 0.600 123.510 122.820 0.150 0.000 1.882 52 A HA -0.391 3.929 4.320 -0.000 0.000 0.220 52 A C 2.097 179.762 177.584 0.134 0.000 1.253 52 A CA 2.803 54.933 52.037 0.156 0.000 0.664 52 A CB -1.042 18.055 19.000 0.161 0.000 0.838 52 A HN 0.408 nan 8.150 nan 0.000 0.460 53 Q N -0.667 119.195 119.800 0.103 0.000 2.061 53 Q HA -0.155 4.185 4.340 -0.000 0.000 0.204 53 Q C 2.150 178.169 176.000 0.032 0.000 0.984 53 Q CA 1.853 57.674 55.803 0.029 0.000 0.846 53 Q CB -0.702 28.047 28.738 0.019 0.000 0.902 53 Q HN 0.510 nan 8.270 nan 0.000 0.421 54 V N 1.678 121.639 119.914 0.078 0.000 2.380 54 V HA -0.272 3.848 4.120 -0.000 0.000 0.251 54 V C 2.305 178.505 176.094 0.177 0.000 1.063 54 V CA 1.620 63.997 62.300 0.128 0.000 1.055 54 V CB -0.685 31.199 31.823 0.100 0.000 0.657 54 V HN 0.303 nan 8.190 nan 0.000 0.455 55 L N -0.630 120.675 121.223 0.136 0.000 1.988 55 L HA -0.144 4.196 4.340 -0.000 0.000 0.207 55 L C 2.542 179.476 176.870 0.107 0.000 1.071 55 L CA 1.355 56.258 54.840 0.105 0.000 0.744 55 L CB -0.682 41.413 42.059 0.060 0.000 0.893 55 L HN 0.180 nan 8.230 nan 0.000 0.433 56 V N 0.078 120.029 119.914 0.062 0.000 2.250 56 V HA -0.398 3.722 4.120 -0.000 0.000 0.253 56 V C 2.657 178.744 176.094 -0.011 0.000 1.065 56 V CA 2.126 64.426 62.300 -0.000 0.000 1.039 56 V CB -0.764 30.951 31.823 -0.180 0.000 0.647 56 V HN 0.439 nan 8.190 nan 0.000 0.446 57 R N -1.642 118.855 120.500 -0.005 0.000 2.070 57 R HA -0.178 4.162 4.340 -0.000 0.000 0.233 57 R C 2.323 178.652 176.300 0.049 0.000 1.137 57 R CA 2.001 58.101 56.100 -0.000 0.000 0.945 57 R CB -0.598 29.707 30.300 0.008 0.000 0.845 57 R HN 0.498 nan 8.270 nan 0.000 0.430 58 Y N 0.462 120.752 120.300 -0.016 0.000 2.241 58 Y HA -0.265 4.285 4.550 0.000 0.000 0.286 58 Y C 2.380 178.271 175.900 -0.016 0.000 1.166 58 Y CA 1.423 59.520 58.100 -0.005 0.000 1.203 58 Y CB 0.015 38.483 38.460 0.015 0.000 0.977 58 Y HN 0.042 nan 8.280 nan 0.000 0.529 59 M N -0.211 119.465 119.600 0.126 0.000 2.094 59 M HA -0.154 4.326 4.480 -0.000 0.000 0.256 59 M C 2.090 178.403 176.300 0.021 0.000 1.096 59 M CA 1.484 56.820 55.300 0.061 0.000 1.133 59 M CB -1.206 31.426 32.600 0.054 0.000 1.284 59 M HN 0.024 nan 8.290 nan 0.000 0.424 60 K N 0.183 120.586 120.400 0.005 0.000 2.148 60 K HA -0.249 4.071 4.320 -0.000 0.000 0.213 60 K C 1.901 178.487 176.600 -0.023 0.000 1.050 60 K CA 1.990 58.267 56.287 -0.017 0.000 0.932 60 K CB -0.488 31.983 32.500 -0.048 0.000 0.717 60 K HN 0.411 nan 8.250 nan 0.000 0.462 61 A N 1.071 123.869 122.820 -0.036 0.000 1.855 61 A HA -0.221 4.099 4.320 -0.000 0.000 0.215 61 A C 2.086 179.652 177.584 -0.029 0.000 1.191 61 A CA 1.727 53.733 52.037 -0.051 0.000 0.613 61 A CB -0.461 18.481 19.000 -0.097 0.000 0.829 61 A HN 0.388 nan 8.150 nan 0.000 0.442 62 E N -0.554 119.634 120.200 -0.020 0.000 2.072 62 E HA -0.138 4.212 4.350 -0.000 0.000 0.191 62 E C 1.897 178.520 176.600 0.040 0.000 0.985 62 E CA 0.880 57.282 56.400 0.002 0.000 0.801 62 E CB -0.083 29.617 29.700 0.001 0.000 0.750 62 E HN 0.398 nan 8.360 nan 0.000 0.452 63 L N 1.043 122.290 121.223 0.040 0.000 2.017 63 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 63 L C 2.454 179.385 176.870 0.102 0.000 1.073 63 L CA 1.865 56.753 54.840 0.080 0.000 0.745 63 L CB -1.382 40.712 42.059 0.057 0.000 0.894 63 L HN 0.341 nan 8.230 nan 0.000 0.432 64 E N 0.108 120.333 120.200 0.042 0.000 2.058 64 E HA -0.275 4.075 4.350 -0.000 0.000 0.194 64 E C 2.302 178.917 176.600 0.025 0.000 0.997 64 E CA 1.293 57.703 56.400 0.017 0.000 0.801 64 E CB -0.040 29.652 29.700 -0.013 0.000 0.746 64 E HN 0.238 nan 8.360 nan 0.000 0.450 65 L N 0.580 121.823 121.223 0.034 0.000 1.956 65 L HA -0.258 4.082 4.340 -0.000 0.000 0.216 65 L C 2.275 179.187 176.870 0.069 0.000 1.073 65 L CA 2.415 57.276 54.840 0.036 0.000 0.762 65 L CB -1.145 40.935 42.059 0.036 0.000 0.889 65 L HN 0.342 nan 8.230 nan 0.000 0.433 66 Y N 0.034 120.324 120.300 -0.017 0.000 2.014 66 Y HA -0.387 4.163 4.550 0.000 0.000 0.272 66 Y C 2.913 178.810 175.900 -0.006 0.000 1.164 66 Y CA 2.351 60.445 58.100 -0.009 0.000 1.114 66 Y CB -0.393 38.064 38.460 -0.006 0.000 0.961 66 Y HN 0.220 nan 8.280 nan 0.000 0.489 67 R N 0.790 121.249 120.500 -0.069 0.000 2.134 67 R HA -0.223 4.117 4.340 -0.000 0.000 0.248 67 R C 2.113 178.321 176.300 -0.153 0.000 1.143 67 R CA 2.072 58.076 56.100 -0.159 0.000 0.957 67 R CB -1.085 29.200 30.300 -0.025 0.000 0.867 67 R HN 0.510 nan 8.270 nan 0.000 0.441 68 L N 1.201 122.372 121.223 -0.087 0.000 2.046 68 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 68 L C 2.504 179.323 176.870 -0.084 0.000 1.077 68 L CA 2.207 57.004 54.840 -0.071 0.000 0.747 68 L CB -0.985 41.048 42.059 -0.043 0.000 0.896 68 L HN 0.462 nan 8.230 nan 0.000 0.432 69 Q N -1.968 117.774 119.800 -0.096 0.000 2.339 69 Q HA -0.003 4.337 4.340 -0.000 0.000 0.205 69 Q C 1.726 177.645 176.000 -0.134 0.000 0.925 69 Q CA 0.153 55.904 55.803 -0.086 0.000 0.898 69 Q CB 0.018 28.730 28.738 -0.044 0.000 1.013 69 Q HN 0.249 nan 8.270 nan 0.000 0.504 70 R N 0.818 121.159 120.500 -0.265 0.000 2.290 70 R HA 0.221 4.561 4.340 -0.000 0.000 0.197 70 R C 0.202 176.340 176.300 -0.271 0.000 0.913 70 R CA 0.159 56.058 56.100 -0.335 0.000 1.040 70 R CB 0.145 30.005 30.300 -0.734 0.000 0.992 70 R HN 0.301 nan 8.270 nan 0.000 0.500 71 R N -0.115 120.250 120.500 -0.225 0.000 3.863 71 R HA -0.137 4.203 4.340 -0.000 0.000 0.313 71 R C -0.431 175.801 176.300 -0.113 0.000 1.202 71 R CA 1.047 57.066 56.100 -0.135 0.000 0.852 71 R CB -2.181 28.069 30.300 -0.083 0.000 1.292 71 R HN 0.195 nan 8.270 nan 0.000 0.519 72 V N -3.333 116.473 119.914 -0.179 0.000 2.817 72 V HA 0.434 4.554 4.120 -0.000 0.000 0.303 72 V C 0.052 176.135 176.094 -0.018 0.000 1.151 72 V CA -1.434 60.829 62.300 -0.062 0.000 0.929 72 V CB 2.077 33.886 31.823 -0.024 0.000 1.030 72 V HN 0.090 nan 8.190 nan 0.000 0.427 73 N N 2.660 121.438 118.700 0.130 0.000 2.237 73 N HA 0.299 5.039 4.740 -0.000 0.000 0.222 73 N C -0.194 175.536 175.510 0.367 0.000 1.311 73 N CA 0.215 53.401 53.050 0.225 0.000 0.880 73 N CB 0.234 38.900 38.487 0.298 0.000 1.106 73 N HN 0.970 nan 8.380 nan 0.000 0.435 74 M N 1.081 120.900 119.600 0.365 0.000 2.264 74 M HA 0.395 4.875 4.480 -0.000 0.000 0.352 74 M C -2.395 173.977 176.300 0.121 0.000 1.173 74 M CA -1.747 53.701 55.300 0.247 0.000 1.075 74 M CB 1.182 33.776 32.600 -0.010 0.000 1.621 74 M HN 0.262 nan 8.290 nan 0.000 0.457 75 P HA -0.082 nan 4.420 nan 0.000 0.263 75 P C 0.614 177.913 177.300 -0.000 0.000 1.175 75 P CA -0.080 63.050 63.100 0.050 0.000 0.761 75 P CB 0.253 31.955 31.700 0.003 0.000 0.794 76 I N 2.530 123.141 120.570 0.069 0.000 2.423 76 I HA -0.212 3.958 4.170 -0.000 0.000 0.254 76 I C 1.934 177.890 176.117 -0.269 0.000 1.151 76 I CA 1.731 63.053 61.300 0.035 0.000 1.421 76 I CB -0.878 37.297 38.000 0.290 0.000 1.079 76 I HN 0.579 nan 8.210 nan 0.000 0.431 77 E N 0.853 120.851 120.200 -0.335 0.000 2.051 77 E HA -0.125 4.225 4.350 -0.000 0.000 0.189 77 E C 2.316 178.633 176.600 -0.472 0.000 0.979 77 E CA 1.023 57.054 56.400 -0.614 0.000 0.803 77 E CB 0.098 29.630 29.700 -0.280 0.000 0.761 77 E HN 0.386 nan 8.360 nan 0.000 0.451 78 A N 0.607 123.266 122.820 -0.269 0.000 2.024 78 A HA -0.129 4.191 4.320 -0.000 0.000 0.220 78 A C 2.301 179.747 177.584 -0.231 0.000 1.164 78 A CA 1.224 53.129 52.037 -0.220 0.000 0.643 78 A CB -0.472 18.417 19.000 -0.185 0.000 0.806 78 A HN 0.223 nan 8.150 nan 0.000 0.451 79 V N -0.498 119.276 119.914 -0.233 0.000 2.358 79 V HA -0.191 3.929 4.120 -0.000 0.000 0.246 79 V C 2.996 178.959 176.094 -0.218 0.000 1.047 79 V CA 1.842 64.033 62.300 -0.180 0.000 1.035 79 V CB -1.053 30.703 31.823 -0.111 0.000 0.658 79 V HN 0.600 nan 8.190 nan 0.000 0.452 80 A N -0.568 122.021 122.820 -0.384 0.000 1.929 80 A HA -0.161 4.159 4.320 -0.000 0.000 0.216 80 A C 2.385 179.806 177.584 -0.270 0.000 1.176 80 A CA 2.177 53.979 52.037 -0.392 0.000 0.628 80 A CB -0.799 17.669 19.000 -0.886 0.000 0.816 80 A HN 0.472 nan 8.150 nan 0.000 0.444 81 T N 0.280 114.662 114.554 -0.288 0.000 2.737 81 T HA -0.124 4.226 4.350 -0.000 0.000 0.265 81 T C 1.856 176.475 174.700 -0.135 0.000 1.038 81 T CA 1.501 63.495 62.100 -0.176 0.000 1.144 81 T CB -0.384 68.387 68.868 -0.162 0.000 0.866 81 T HN 0.326 nan 8.240 nan 0.000 0.434 82 L N 1.253 122.391 121.223 -0.143 0.000 1.989 82 L HA -0.009 4.331 4.340 -0.000 0.000 0.211 82 L C 2.209 179.020 176.870 -0.099 0.000 1.071 82 L CA 1.655 56.429 54.840 -0.110 0.000 0.749 82 L CB -1.103 40.891 42.059 -0.110 0.000 0.890 82 L HN 0.257 nan 8.230 nan 0.000 0.431 83 L N -1.055 120.104 121.223 -0.106 0.000 2.042 83 L HA -0.269 4.071 4.340 -0.000 0.000 0.210 83 L C 2.736 179.537 176.870 -0.114 0.000 1.076 83 L CA 1.712 56.488 54.840 -0.106 0.000 0.749 83 L CB -0.441 41.566 42.059 -0.088 0.000 0.893 83 L HN 0.617 nan 8.230 nan 0.000 0.432 84 S N 0.329 115.970 115.700 -0.098 0.000 2.392 84 S HA -0.288 4.182 4.470 -0.000 0.000 0.225 84 S C 1.802 176.351 174.600 -0.085 0.000 1.041 84 S CA 2.073 60.226 58.200 -0.078 0.000 1.100 84 S CB -0.428 62.734 63.200 -0.064 0.000 1.029 84 S HN 0.531 nan 8.310 nan 0.000 0.424 85 N N 1.226 119.878 118.700 -0.081 0.000 2.037 85 N HA -0.141 4.599 4.740 -0.000 0.000 0.196 85 N C 1.946 177.407 175.510 -0.083 0.000 1.034 85 N CA 1.947 54.953 53.050 -0.073 0.000 0.861 85 N CB -0.629 37.819 38.487 -0.065 0.000 1.039 85 N HN 0.540 nan 8.380 nan 0.000 0.427 86 M N 0.507 120.047 119.600 -0.099 0.000 2.108 86 M HA -0.137 4.343 4.480 -0.000 0.000 0.261 86 M C 2.179 178.373 176.300 -0.177 0.000 1.066 86 M CA 1.309 56.535 55.300 -0.122 0.000 1.107 86 M CB -0.318 32.193 32.600 -0.148 0.000 1.356 86 M HN 0.096 nan 8.290 nan 0.000 0.406 87 L N -0.219 120.876 121.223 -0.214 0.000 2.093 87 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 87 L C 2.466 179.277 176.870 -0.099 0.000 1.085 87 L CA 0.895 55.599 54.840 -0.227 0.000 0.755 87 L CB -0.660 41.276 42.059 -0.205 0.000 0.904 87 L HN 0.451 nan 8.230 nan 0.000 0.435 88 N N 0.147 118.796 118.700 -0.086 0.000 2.250 88 N HA -0.167 4.573 4.740 -0.000 0.000 0.181 88 N C 1.687 177.144 175.510 -0.088 0.000 1.017 88 N CA 0.880 53.883 53.050 -0.078 0.000 0.866 88 N CB 0.099 38.541 38.487 -0.075 0.000 0.985 88 N HN 0.389 nan 8.380 nan 0.000 0.429 89 Q N 0.052 119.809 119.800 -0.071 0.000 2.449 89 Q HA -0.098 4.242 4.340 -0.000 0.000 0.214 89 Q C 0.478 176.450 176.000 -0.046 0.000 0.986 89 Q CA 0.987 56.755 55.803 -0.058 0.000 0.893 89 Q CB 0.120 28.836 28.738 -0.037 0.000 0.940 89 Q HN 0.387 nan 8.270 nan 0.000 0.477 90 V N -2.949 116.951 119.914 -0.024 0.000 2.886 90 V HA 0.160 4.280 4.120 -0.000 0.000 0.368 90 V C 0.576 176.693 176.094 0.039 0.000 1.313 90 V CA -0.583 61.728 62.300 0.019 0.000 1.491 90 V CB 0.326 32.206 31.823 0.096 0.000 1.345 90 V HN 0.156 nan 8.190 nan 0.000 0.646 91 K N -0.595 119.771 120.400 -0.057 0.000 2.365 91 K HA 0.043 4.363 4.320 -0.000 0.000 0.199 91 K C 1.230 177.923 176.600 0.155 0.000 1.045 91 K CA 1.399 57.683 56.287 -0.006 0.000 0.962 91 K CB -0.284 32.156 32.500 -0.100 0.000 0.759 91 K HN 0.667 nan 8.250 nan 0.000 0.469 92 Y N -0.017 120.301 120.300 0.029 0.000 2.510 92 Y HA 0.193 4.743 4.550 -0.000 0.000 0.273 92 Y C 0.907 176.816 175.900 0.015 0.000 1.119 92 Y CA -0.536 57.575 58.100 0.019 0.000 1.286 92 Y CB 0.602 39.069 38.460 0.012 0.000 1.061 92 Y HN 0.036 nan 8.280 nan 0.000 0.542 93 M N 1.448 121.151 119.600 0.171 0.000 3.062 93 M HA 0.261 4.741 4.480 -0.000 0.000 0.270 93 M C -2.673 173.670 176.300 0.072 0.000 1.270 93 M CA -2.081 53.267 55.300 0.081 0.000 0.702 93 M CB -0.161 32.468 32.600 0.049 0.000 1.398 93 M HN -0.100 nan 8.290 nan 0.000 0.490 94 P HA 0.049 nan 4.420 nan 0.000 0.285 94 P C -1.109 176.299 177.300 0.180 0.000 1.282 94 P CA 0.227 63.453 63.100 0.210 0.000 0.778 94 P CB 0.543 32.338 31.700 0.159 0.000 1.222 95 Y N -1.068 119.230 120.300 -0.003 0.000 2.328 95 Y HA 0.234 4.784 4.550 -0.000 0.000 0.333 95 Y C 1.053 176.958 175.900 0.009 0.000 0.958 95 Y CA -0.919 57.178 58.100 -0.006 0.000 1.167 95 Y CB 1.142 39.590 38.460 -0.019 0.000 1.151 95 Y HN 0.052 nan 8.280 nan 0.000 0.470 96 M N 4.284 123.950 119.600 0.111 0.000 3.235 96 M HA 0.062 4.542 4.480 -0.000 0.000 0.184 96 M C 0.138 176.499 176.300 0.101 0.000 1.325 96 M CA 0.094 55.445 55.300 0.085 0.000 1.374 96 M CB -2.117 30.512 32.600 0.048 0.000 1.620 96 M HN 0.374 nan 8.290 nan 0.000 0.429 97 V N -1.211 118.784 119.914 0.135 0.000 3.234 97 V HA 0.778 4.898 4.120 -0.000 0.000 0.317 97 V C -0.531 175.613 176.094 0.084 0.000 1.147 97 V CA -0.818 61.551 62.300 0.115 0.000 1.037 97 V CB 2.419 34.325 31.823 0.138 0.000 1.148 97 V HN 0.487 nan 8.190 nan 0.000 0.455 98 Q N 1.270 121.114 119.800 0.074 0.000 2.795 98 Q HA 0.496 4.836 4.340 -0.000 0.000 0.220 98 Q C -2.147 173.892 176.000 0.064 0.000 0.795 98 Q CA -0.601 55.238 55.803 0.061 0.000 0.875 98 Q CB 1.337 30.110 28.738 0.058 0.000 1.467 98 Q HN 0.895 nan 8.270 nan 0.000 0.449 99 L N 0.971 122.230 121.223 0.060 0.000 2.313 99 L HA 0.765 5.105 4.340 -0.000 0.000 0.268 99 L C -0.881 176.036 176.870 0.078 0.000 1.010 99 L CA -0.958 53.925 54.840 0.071 0.000 0.814 99 L CB 0.842 42.945 42.059 0.073 0.000 1.304 99 L HN 0.462 nan 8.230 nan 0.000 0.441 100 L N 1.274 122.549 121.223 0.087 0.000 2.381 100 L HA 0.662 5.002 4.340 -0.000 0.000 0.274 100 L C -1.072 175.872 176.870 0.123 0.000 0.988 100 L CA -0.757 54.144 54.840 0.102 0.000 0.824 100 L CB 2.174 44.277 42.059 0.074 0.000 1.263 100 L HN 0.353 nan 8.230 nan 0.000 0.410 101 V N 2.339 122.351 119.914 0.162 0.000 2.313 101 V HA 0.653 4.773 4.120 -0.000 0.000 0.278 101 V C 0.463 176.692 176.094 0.224 0.000 1.017 101 V CA -0.403 61.996 62.300 0.167 0.000 0.823 101 V CB 1.220 33.109 31.823 0.110 0.000 1.010 101 V HN 0.856 nan 8.190 nan 0.000 0.443 102 G N 2.382 111.295 108.800 0.188 0.000 2.482 102 G HA2 0.870 4.830 3.960 -0.000 0.000 0.317 102 G HA3 0.870 4.830 3.960 -0.000 0.000 0.317 102 G C -0.275 174.740 174.900 0.191 0.000 1.241 102 G CA -0.223 44.991 45.100 0.189 0.000 0.967 102 G HN 1.146 nan 8.290 nan 0.000 0.482 103 G N -0.688 108.230 108.800 0.196 0.000 2.320 103 G HA2 0.464 4.424 3.960 -0.000 0.000 0.296 103 G HA3 0.464 4.424 3.960 -0.000 0.000 0.296 103 G C -1.788 173.210 174.900 0.163 0.000 1.306 103 G CA -0.796 44.421 45.100 0.194 0.000 0.836 103 G HN 0.768 nan 8.290 nan 0.000 0.517 104 I N 0.933 121.586 120.570 0.139 0.000 2.466 104 I HA 0.380 4.550 4.170 -0.000 0.000 0.289 104 I C 0.080 176.209 176.117 0.019 0.000 1.026 104 I CA -0.722 60.597 61.300 0.031 0.000 1.078 104 I CB 2.297 40.263 38.000 -0.057 0.000 1.249 104 I HN 0.807 nan 8.210 nan 0.000 0.429 105 D N 1.637 122.067 120.400 0.050 0.000 3.161 105 D HA -0.015 4.625 4.640 -0.000 0.000 0.287 105 D C 1.324 177.618 176.300 -0.009 0.000 1.343 105 D CA 0.760 54.793 54.000 0.055 0.000 1.070 105 D CB 0.106 41.002 40.800 0.159 0.000 1.188 105 D HN 0.504 nan 8.370 nan 0.000 0.409 106 T N -2.915 111.655 114.554 0.026 0.000 2.954 106 T HA 0.653 5.003 4.350 -0.000 0.000 0.252 106 T C 0.531 175.199 174.700 -0.054 0.000 0.983 106 T CA 0.133 62.232 62.100 -0.001 0.000 0.941 106 T CB 0.474 69.373 68.868 0.050 0.000 1.141 106 T HN 0.437 nan 8.240 nan 0.000 0.500 107 A N 1.984 124.727 122.820 -0.128 0.000 2.587 107 A HA 0.775 5.095 4.320 -0.000 0.000 0.293 107 A C -3.185 174.089 177.584 -0.515 0.000 1.087 107 A CA -1.937 49.930 52.037 -0.283 0.000 0.692 107 A CB 1.232 20.071 19.000 -0.268 0.000 1.291 107 A HN 0.075 nan 8.150 nan 0.000 0.407 108 P HA 0.297 nan 4.420 nan 0.000 0.276 108 P C -1.037 176.077 177.300 -0.310 0.000 1.264 108 P CA 0.591 63.540 63.100 -0.252 0.000 0.769 108 P CB 0.349 31.979 31.700 -0.117 0.000 0.840 109 H N 1.212 120.331 119.070 0.081 0.000 2.710 109 H HA 0.610 5.166 4.556 -0.000 0.000 0.361 109 H C -0.420 174.968 175.328 0.101 0.000 1.175 109 H CA -0.994 55.114 56.048 0.099 0.000 1.206 109 H CB 2.343 32.266 29.762 0.268 0.000 1.750 109 H HN 0.110 nan 8.280 nan 0.000 0.553 110 V N 2.578 122.586 119.914 0.156 0.000 2.653 110 V HA 0.194 4.314 4.120 -0.000 0.000 0.298 110 V C -1.290 174.760 176.094 -0.074 0.000 1.097 110 V CA -0.598 61.762 62.300 0.100 0.000 0.908 110 V CB 1.373 33.211 31.823 0.026 0.000 1.024 110 V HN 0.470 nan 8.190 nan 0.000 0.435 111 F N 2.152 122.138 119.950 0.060 0.000 2.495 111 F HA 0.673 5.200 4.527 -0.000 0.000 0.327 111 F C 0.514 176.337 175.800 0.037 0.000 1.103 111 F CA -0.504 57.520 58.000 0.039 0.000 0.949 111 F CB 2.320 41.332 39.000 0.020 0.000 1.142 111 F HN 0.388 nan 8.300 nan 0.000 0.457 112 S N 4.602 120.406 115.700 0.174 0.000 2.474 112 S HA 0.739 5.209 4.470 -0.000 0.000 0.321 112 S C -0.799 173.874 174.600 0.122 0.000 1.080 112 S CA -0.436 57.837 58.200 0.122 0.000 1.106 112 S CB -0.073 63.178 63.200 0.085 0.000 0.984 112 S HN 0.475 nan 8.310 nan 0.000 0.464 113 I N 4.289 124.918 120.570 0.098 0.000 2.474 113 I HA 0.426 4.596 4.170 -0.000 0.000 0.294 113 I C -0.507 175.635 176.117 0.040 0.000 1.005 113 I CA -0.978 60.361 61.300 0.064 0.000 1.113 113 I CB 1.995 40.019 38.000 0.040 0.000 1.289 113 I HN 0.585 nan 8.210 nan 0.000 0.436 114 D N 4.486 124.904 120.400 0.029 0.000 2.487 114 D HA 0.406 5.046 4.640 -0.000 0.000 0.262 114 D C 0.880 177.189 176.300 0.015 0.000 1.130 114 D CA -0.808 53.208 54.000 0.026 0.000 1.038 114 D CB 1.077 41.893 40.800 0.027 0.000 1.142 114 D HN 0.503 nan 8.370 nan 0.000 0.575 115 A N -0.442 122.397 122.820 0.031 0.000 2.186 115 A HA 0.090 4.410 4.320 -0.000 0.000 0.219 115 A C 1.922 179.525 177.584 0.031 0.000 1.159 115 A CA 1.852 53.916 52.037 0.044 0.000 0.680 115 A CB -1.121 17.923 19.000 0.074 0.000 0.787 115 A HN 0.636 nan 8.150 nan 0.000 0.467 116 A N -2.159 120.672 122.820 0.019 0.000 1.984 116 A HA 0.413 4.733 4.320 -0.000 0.000 0.214 116 A C 1.914 179.486 177.584 -0.020 0.000 1.173 116 A CA 1.443 53.484 52.037 0.008 0.000 0.673 116 A CB -0.429 18.579 19.000 0.014 0.000 0.830 116 A HN 1.740 nan 8.150 nan 0.000 0.453 117 G N -2.273 106.512 108.800 -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 0.639 175.528 174.900 -0.018 0.000 0.999 117 G CA 0.058 45.134 45.100 -0.041 0.000 0.659 117 G HN 1.333 nan 8.290 nan 0.000 0.503 118 G N 1.073 109.872 108.800 -0.000 0.000 2.372 118 G HA2 0.562 4.522 3.960 -0.000 0.000 0.286 118 G HA3 0.562 4.522 3.960 -0.000 0.000 0.286 118 G C 0.418 175.343 174.900 0.043 0.000 1.153 118 G CA 1.000 46.110 45.100 0.017 0.000 0.985 118 G HN 1.508 nan 8.290 nan 0.000 0.429 119 S N 1.355 117.096 115.700 0.068 0.000 2.437 119 S HA 0.671 5.141 4.470 -0.000 0.000 0.305 119 S C -0.490 174.232 174.600 0.203 0.000 1.109 119 S CA -0.758 57.531 58.200 0.148 0.000 1.099 119 S CB 2.052 65.343 63.200 0.152 0.000 1.004 119 S HN 0.403 nan 8.310 nan 0.000 0.475 120 V N 3.271 123.282 119.914 0.162 0.000 2.588 120 V HA 0.477 4.597 4.120 -0.000 0.000 0.304 120 V C 0.043 176.062 176.094 -0.125 0.000 1.042 120 V CA -0.774 61.559 62.300 0.055 0.000 0.877 120 V CB 1.595 33.429 31.823 0.018 0.000 0.996 120 V HN 1.030 nan 8.190 nan 0.000 0.425 121 E N 2.964 122.929 120.200 -0.392 0.000 2.331 121 E HA 0.472 4.822 4.350 -0.000 0.000 0.272 121 E C -1.090 175.326 176.600 -0.306 0.000 1.036 121 E CA -0.173 55.773 56.400 -0.757 0.000 0.864 121 E CB 1.433 30.458 29.700 -1.124 0.000 1.035 121 E HN 0.797 nan 8.360 nan 0.000 0.408 122 D N 1.816 122.081 120.400 -0.225 0.000 2.812 122 D HA 0.264 4.904 4.640 -0.000 0.000 0.318 122 D C 0.681 176.945 176.300 -0.059 0.000 1.234 122 D CA -0.562 53.395 54.000 -0.072 0.000 0.989 122 D CB 0.848 41.664 40.800 0.027 0.000 1.442 122 D HN 0.448 nan 8.370 nan 0.000 0.537 123 I N -0.159 120.393 120.570 -0.029 0.000 2.235 123 I HA 0.015 4.185 4.170 -0.000 0.000 0.241 123 I C 0.124 176.125 176.117 -0.193 0.000 1.085 123 I CA 0.720 61.921 61.300 -0.165 0.000 1.378 123 I CB -0.190 37.593 38.000 -0.362 0.000 1.076 123 I HN 0.312 nan 8.210 nan 0.000 0.415 124 Y N 0.281 120.427 120.300 -0.257 0.000 2.609 124 Y HA 0.854 5.404 4.550 -0.000 0.000 0.342 124 Y C -0.833 174.961 175.900 -0.177 0.000 1.058 124 Y CA -3.583 54.339 58.100 -0.296 0.000 1.055 124 Y CB 0.763 38.935 38.460 -0.481 0.000 1.292 124 Y HN -0.051 nan 8.280 nan 0.000 0.476 125 A N 0.916 123.680 122.820 -0.093 0.000 2.491 125 A HA 0.593 4.913 4.320 -0.000 0.000 0.293 125 A C -1.421 176.005 177.584 -0.265 0.000 1.047 125 A CA -0.450 51.518 52.037 -0.115 0.000 0.735 125 A CB 1.402 20.424 19.000 0.037 0.000 1.281 125 A HN 0.872 nan 8.150 nan 0.000 0.398 126 S N 1.762 117.191 115.700 -0.452 0.000 2.498 126 S HA 0.659 5.129 4.470 -0.000 0.000 0.324 126 S C 0.117 174.713 174.600 -0.006 0.000 1.071 126 S CA 0.194 58.203 58.200 -0.318 0.000 1.113 126 S CB 0.208 63.040 63.200 -0.613 0.000 0.976 126 S HN 1.393 nan 8.310 nan 0.000 0.462 127 T N 1.658 116.214 114.554 0.004 0.000 2.829 127 T HA 0.849 5.199 4.350 -0.000 0.000 0.282 127 T C 0.385 175.109 174.700 0.040 0.000 0.990 127 T CA -0.132 61.996 62.100 0.047 0.000 1.028 127 T CB 1.046 69.942 68.868 0.046 0.000 0.951 127 T HN 1.278 nan 8.240 nan 0.000 0.460 128 G N 1.406 110.238 108.800 0.052 0.000 2.375 128 G HA2 0.188 4.148 3.960 -0.000 0.000 0.663 128 G HA3 0.188 4.148 3.960 -0.000 0.000 0.663 128 G C 0.487 175.424 174.900 0.063 0.000 1.391 128 G CA -0.043 45.089 45.100 0.053 0.000 0.949 128 G HN 1.420 nan 8.290 nan 0.000 0.646 129 S N -0.895 114.846 115.700 0.068 0.000 2.440 129 S HA 0.070 4.540 4.470 -0.000 0.000 0.240 129 S C 1.910 176.592 174.600 0.137 0.000 1.014 129 S CA 2.103 60.352 58.200 0.083 0.000 0.980 129 S CB 0.067 63.316 63.200 0.083 0.000 0.775 129 S HN 2.128 nan 8.310 nan 0.000 0.499 130 G N 0.751 109.653 108.800 0.169 0.000 3.690 130 G HA2 0.347 4.307 3.960 -0.000 0.000 0.283 130 G HA3 0.347 4.307 3.960 -0.000 0.000 0.283 130 G C 1.001 176.064 174.900 0.272 0.000 1.057 130 G CA 0.246 45.554 45.100 0.347 0.000 0.821 130 G HN 0.593 nan 8.290 nan 0.000 0.526 131 S N 0.896 116.662 115.700 0.111 0.000 2.428 131 S HA 0.017 4.487 4.470 -0.000 0.000 0.230 131 S C -0.249 174.403 174.600 0.087 0.000 1.014 131 S CA 0.455 58.703 58.200 0.080 0.000 0.957 131 S CB -0.556 62.707 63.200 0.106 0.000 0.784 131 S HN 0.193 nan 8.310 nan 0.000 0.499 132 P HA 0.023 nan 4.420 nan 0.000 0.220 132 P C 0.662 177.798 177.300 -0.273 0.000 1.148 132 P CA 0.860 63.808 63.100 -0.253 0.000 0.803 132 P CB -0.160 31.223 31.700 -0.529 0.000 0.782 133 F N -1.443 118.535 119.950 0.047 0.000 2.179 133 F HA -0.070 4.457 4.527 -0.000 0.000 0.292 133 F C 2.311 178.115 175.800 0.006 0.000 1.089 133 F CA 0.778 58.792 58.000 0.023 0.000 1.295 133 F CB -1.648 37.357 39.000 0.009 0.000 1.041 133 F HN -0.326 nan 8.300 nan 0.000 0.487 134 V N -1.097 118.907 119.914 0.151 0.000 2.469 134 V HA -0.311 3.809 4.120 -0.000 0.000 0.251 134 V C 1.879 177.902 176.094 -0.119 0.000 1.064 134 V CA 1.685 63.976 62.300 -0.016 0.000 1.066 134 V CB -0.918 30.833 31.823 -0.120 0.000 0.667 134 V HN 0.315 nan 8.190 nan 0.000 0.461 135 Y N 1.034 121.265 120.300 -0.115 0.000 2.561 135 Y HA 0.125 4.675 4.550 0.000 0.000 0.291 135 Y C 2.257 178.089 175.900 -0.113 0.000 1.141 135 Y CA 0.785 58.764 58.100 -0.202 0.000 1.303 135 Y CB -0.508 37.821 38.460 -0.218 0.000 1.015 135 Y HN 0.245 nan 8.280 nan 0.000 0.547 136 G N -1.125 107.734 108.800 0.098 0.000 2.408 136 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.213 136 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.213 136 G C 1.705 176.660 174.900 0.092 0.000 1.177 136 G CA 0.896 46.049 45.100 0.089 0.000 0.802 136 G HN 0.189 nan 8.290 nan 0.000 0.533 137 V N 1.454 121.422 119.914 0.089 0.000 2.237 137 V HA -0.148 3.972 4.120 -0.000 0.000 0.245 137 V C 2.901 179.060 176.094 0.107 0.000 1.046 137 V CA 1.511 63.862 62.300 0.085 0.000 1.007 137 V CB -0.760 31.105 31.823 0.070 0.000 0.638 137 V HN 0.298 nan 8.190 nan 0.000 0.445 138 L N -0.182 121.100 121.223 0.098 0.000 2.081 138 L HA -0.185 4.155 4.340 -0.000 0.000 0.212 138 L C 2.316 179.393 176.870 0.345 0.000 1.080 138 L CA 1.331 56.304 54.840 0.221 0.000 0.754 138 L CB -0.579 41.523 42.059 0.071 0.000 0.893 138 L HN 0.370 nan 8.230 nan 0.000 0.433 139 E N -0.775 119.560 120.200 0.224 0.000 2.438 139 E HA -0.038 4.312 4.350 -0.000 0.000 0.192 139 E C 1.084 177.783 176.600 0.166 0.000 1.110 139 E CA 0.265 56.804 56.400 0.231 0.000 0.893 139 E CB 0.293 30.087 29.700 0.157 0.000 0.990 139 E HN 0.221 nan 8.360 nan 0.000 0.490 140 S N -0.847 114.947 115.700 0.157 0.000 3.004 140 S HA 0.154 4.624 4.470 -0.000 0.000 0.244 140 S C 0.594 175.254 174.600 0.100 0.000 0.870 140 S CA -0.254 58.011 58.200 0.108 0.000 1.267 140 S CB 0.219 63.469 63.200 0.083 0.000 1.208 140 S HN 0.130 nan 8.310 nan 0.000 0.624 141 Q N -0.537 119.346 119.800 0.138 0.000 1.892 141 Q HA 0.194 4.534 4.340 -0.000 0.000 0.200 141 Q C -0.894 175.187 176.000 0.135 0.000 0.726 141 Q CA -0.221 55.650 55.803 0.112 0.000 0.853 141 Q CB 0.913 29.712 28.738 0.101 0.000 1.211 141 Q HN 0.592 nan 8.270 nan 0.000 0.420 142 Y N 1.332 121.675 120.300 0.071 0.000 2.299 142 Y HA 0.516 5.066 4.550 -0.000 0.000 0.326 142 Y C -0.641 175.237 175.900 -0.035 0.000 1.164 142 Y CA 0.061 58.173 58.100 0.020 0.000 1.234 142 Y CB 1.569 40.042 38.460 0.021 0.000 1.219 142 Y HN -0.179 nan 8.280 nan 0.000 0.497 143 S N 4.028 119.120 115.700 -1.013 0.000 2.614 143 S HA 0.248 4.718 4.470 -0.000 0.000 0.275 143 S C 0.201 174.218 174.600 -0.971 0.000 1.161 143 S CA -0.677 57.055 58.200 -0.780 0.000 0.969 143 S CB 0.974 63.966 63.200 -0.347 0.000 1.059 143 S HN 0.899 nan 8.310 nan 0.000 0.482 144 E N 2.927 122.714 120.200 -0.689 0.000 2.147 144 E HA -0.242 4.108 4.350 -0.000 0.000 0.199 144 E C 1.468 177.919 176.600 -0.248 0.000 1.005 144 E CA 1.693 57.869 56.400 -0.373 0.000 0.810 144 E CB -0.030 29.572 29.700 -0.163 0.000 0.736 144 E HN 0.599 nan 8.360 nan 0.000 0.460 145 K N 0.457 120.725 120.400 -0.220 0.000 2.002 145 K HA -0.086 4.234 4.320 -0.000 0.000 0.209 145 K C 0.877 177.400 176.600 -0.129 0.000 1.048 145 K CA 0.529 56.731 56.287 -0.142 0.000 0.930 145 K CB -0.335 32.094 32.500 -0.118 0.000 0.714 145 K HN 0.104 nan 8.250 nan 0.000 0.438 146 M N 2.117 121.620 119.600 -0.163 0.000 2.053 146 M HA -0.174 4.306 4.480 -0.000 0.000 0.413 146 M C 0.648 176.909 176.300 -0.065 0.000 0.959 146 M CA 0.776 56.007 55.300 -0.115 0.000 0.660 146 M CB -0.600 31.918 32.600 -0.136 0.000 1.712 146 M HN 0.371 nan 8.290 nan 0.000 0.524 147 T N -0.480 114.047 114.554 -0.044 0.000 2.849 147 T HA 0.329 4.679 4.350 -0.000 0.000 0.284 147 T C 1.119 175.809 174.700 -0.017 0.000 1.004 147 T CA -0.971 61.112 62.100 -0.029 0.000 1.021 147 T CB 1.069 69.923 68.868 -0.023 0.000 1.013 147 T HN 0.446 nan 8.240 nan 0.000 0.527 148 V N 1.364 121.270 119.914 -0.014 0.000 2.453 148 V HA -0.151 3.969 4.120 -0.000 0.000 0.252 148 V C 2.309 178.399 176.094 -0.006 0.000 1.068 148 V CA 2.120 64.415 62.300 -0.009 0.000 1.070 148 V CB -0.713 31.104 31.823 -0.010 0.000 0.664 148 V HN 0.882 nan 8.190 nan 0.000 0.461 149 D N -0.696 119.700 120.400 -0.007 0.000 2.240 149 D HA -0.058 4.582 4.640 -0.000 0.000 0.206 149 D C 2.158 178.457 176.300 -0.002 0.000 0.963 149 D CA 0.613 54.610 54.000 -0.005 0.000 0.863 149 D CB 0.028 40.824 40.800 -0.006 0.000 0.973 149 D HN 0.533 nan 8.370 nan 0.000 0.501 150 E N 0.692 120.889 120.200 -0.005 0.000 2.204 150 E HA -0.087 4.263 4.350 -0.000 0.000 0.195 150 E C 2.030 178.637 176.600 0.012 0.000 0.990 150 E CA 0.730 57.128 56.400 -0.003 0.000 0.821 150 E CB -0.008 29.682 29.700 -0.017 0.000 0.750 150 E HN 0.213 nan 8.360 nan 0.000 0.477 151 G N 0.906 109.716 108.800 0.017 0.000 2.434 151 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.214 151 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.214 151 G C 1.671 176.589 174.900 0.030 0.000 1.202 151 G CA 0.364 45.489 45.100 0.042 0.000 0.788 151 G HN 0.146 nan 8.290 nan 0.000 0.539 152 V N 1.077 120.998 119.914 0.011 0.000 2.636 152 V HA -0.186 3.934 4.120 -0.000 0.000 0.258 152 V C 2.385 178.483 176.094 0.005 0.000 1.092 152 V CA 2.207 64.508 62.300 0.002 0.000 1.110 152 V CB -0.261 31.558 31.823 -0.006 0.000 0.685 152 V HN 0.372 nan 8.190 nan 0.000 0.481 153 D N -0.896 119.511 120.400 0.011 0.000 2.144 153 D HA -0.063 4.577 4.640 -0.000 0.000 0.207 153 D C 1.994 178.306 176.300 0.020 0.000 0.970 153 D CA 0.999 55.005 54.000 0.011 0.000 0.853 153 D CB 0.075 40.880 40.800 0.009 0.000 1.007 153 D HN 0.372 nan 8.370 nan 0.000 0.469 154 L N 1.807 123.051 121.223 0.035 0.000 1.990 154 L HA -0.218 4.122 4.340 -0.000 0.000 0.213 154 L C 2.601 179.498 176.870 0.045 0.000 1.072 154 L CA 1.807 56.680 54.840 0.055 0.000 0.755 154 L CB -0.920 41.198 42.059 0.098 0.000 0.889 154 L HN 0.016 nan 8.230 nan 0.000 0.432 155 V N -1.720 118.216 119.914 0.037 0.000 2.278 155 V HA -0.330 3.790 4.120 -0.000 0.000 0.251 155 V C 2.404 178.499 176.094 0.002 0.000 1.062 155 V CA 2.343 64.650 62.300 0.013 0.000 1.038 155 V CB -1.114 30.709 31.823 -0.000 0.000 0.646 155 V HN 0.522 nan 8.190 nan 0.000 0.447 156 I N 0.189 120.761 120.570 0.003 0.000 2.179 156 I HA -0.196 3.974 4.170 -0.000 0.000 0.242 156 I C 3.084 179.202 176.117 0.001 0.000 1.088 156 I CA 2.107 63.405 61.300 -0.002 0.000 1.357 156 I CB -0.513 37.485 38.000 -0.002 0.000 1.051 156 I HN 0.231 nan 8.210 nan 0.000 0.409 157 R N 0.842 121.347 120.500 0.009 0.000 2.185 157 R HA -0.200 4.140 4.340 -0.000 0.000 0.247 157 R C 2.287 178.594 176.300 0.012 0.000 1.159 157 R CA 1.490 57.597 56.100 0.011 0.000 0.988 157 R CB -0.480 29.832 30.300 0.021 0.000 0.871 157 R HN 0.441 nan 8.270 nan 0.000 0.458 158 A N 1.314 124.143 122.820 0.014 0.000 1.832 158 A HA -0.059 4.261 4.320 -0.000 0.000 0.214 158 A C 2.054 179.643 177.584 0.008 0.000 1.242 158 A CA 0.875 52.922 52.037 0.015 0.000 0.603 158 A CB -0.509 18.491 19.000 0.001 0.000 0.902 158 A HN 0.160 nan 8.150 nan 0.000 0.455 159 I N 0.939 121.507 120.570 -0.003 0.000 2.761 159 I HA -0.226 3.944 4.170 -0.000 0.000 0.266 159 I C 1.945 178.051 176.117 -0.018 0.000 1.239 159 I CA 1.178 62.474 61.300 -0.007 0.000 1.451 159 I CB -0.227 37.765 38.000 -0.013 0.000 1.096 159 I HN 0.208 nan 8.210 nan 0.000 0.465 160 S N 0.260 115.949 115.700 -0.019 0.000 2.478 160 S HA 0.155 4.625 4.470 -0.000 0.000 0.222 160 S C 2.080 176.651 174.600 -0.047 0.000 1.008 160 S CA 0.767 58.949 58.200 -0.029 0.000 0.928 160 S CB 0.249 63.438 63.200 -0.019 0.000 0.781 160 S HN 0.547 nan 8.310 nan 0.000 0.518 161 A N 1.263 124.056 122.820 -0.044 0.000 1.997 161 A HA 0.572 4.892 4.320 -0.000 0.000 0.212 161 A C 2.208 179.694 177.584 -0.163 0.000 1.178 161 A CA 0.888 52.881 52.037 -0.074 0.000 0.698 161 A CB -0.743 18.244 19.000 -0.022 0.000 0.842 161 A HN 0.422 nan 8.150 nan 0.000 0.458 162 A N 0.686 123.445 122.820 -0.102 0.000 1.877 162 A HA -0.170 4.150 4.320 -0.000 0.000 0.216 162 A C 1.958 179.405 177.584 -0.229 0.000 1.186 162 A CA 1.825 53.776 52.037 -0.143 0.000 0.620 162 A CB -0.489 18.544 19.000 0.055 0.000 0.822 162 A HN 0.465 nan 8.150 nan 0.000 0.443 163 K N -0.455 119.870 120.400 -0.126 0.000 2.519 163 K HA -0.084 4.236 4.320 -0.000 0.000 0.196 163 K C 1.403 177.915 176.600 -0.146 0.000 1.041 163 K CA 0.851 57.073 56.287 -0.108 0.000 0.954 163 K CB 0.043 32.505 32.500 -0.064 0.000 0.774 163 K HN 0.399 nan 8.250 nan 0.000 0.480 164 Q N -0.449 119.224 119.800 -0.212 0.000 2.356 164 Q HA 0.090 4.430 4.340 -0.000 0.000 0.205 164 Q C 1.118 176.953 176.000 -0.275 0.000 0.901 164 Q CA 0.481 56.163 55.803 -0.201 0.000 0.938 164 Q CB 0.884 29.524 28.738 -0.165 0.000 1.081 164 Q HN 0.186 nan 8.270 nan 0.000 0.517 165 R N -0.756 119.469 120.500 -0.458 0.000 2.650 165 R HA 0.111 4.451 4.340 -0.000 0.000 0.212 165 R C -0.146 175.971 176.300 -0.304 0.000 0.904 165 R CA 0.028 55.833 56.100 -0.493 0.000 1.021 165 R CB 0.178 29.875 30.300 -1.004 0.000 1.519 165 R HN 0.057 nan 8.270 nan 0.000 0.639 166 D N 1.970 122.195 120.400 -0.293 0.000 2.422 166 D HA 0.020 4.660 4.640 -0.000 0.000 0.227 166 D C 1.037 177.334 176.300 -0.005 0.000 1.190 166 D CA 0.041 54.045 54.000 0.007 0.000 0.905 166 D CB 0.913 41.789 40.800 0.127 0.000 1.034 166 D HN 0.077 nan 8.370 nan 0.000 0.507 167 S N 2.391 118.098 115.700 0.011 0.000 2.488 167 S HA -0.235 4.235 4.470 -0.000 0.000 0.246 167 S C 1.719 176.325 174.600 0.010 0.000 0.992 167 S CA 0.747 58.948 58.200 0.003 0.000 0.963 167 S CB -0.109 63.099 63.200 0.014 0.000 0.754 167 S HN 0.449 nan 8.310 nan 0.000 0.519 168 A N 0.309 123.146 122.820 0.029 0.000 2.220 168 A HA 0.506 4.826 4.320 -0.000 0.000 0.211 168 A C 1.071 178.670 177.584 0.025 0.000 1.176 168 A CA -0.100 51.956 52.037 0.032 0.000 0.834 168 A CB 0.133 19.163 19.000 0.050 0.000 0.868 168 A HN 0.421 nan 8.150 nan 0.000 0.488 169 S N -0.928 114.783 115.700 0.019 0.000 2.549 169 S HA 0.729 5.199 4.470 -0.000 0.000 0.297 169 S C 0.172 174.767 174.600 -0.009 0.000 1.115 169 S CA 0.054 58.261 58.200 0.011 0.000 1.059 169 S CB 1.692 64.904 63.200 0.020 0.000 1.046 169 S HN 0.971 nan 8.310 nan 0.000 0.506 170 G N -0.091 108.704 108.800 -0.008 0.000 2.340 170 G HA2 0.634 4.594 3.960 -0.000 0.000 0.299 170 G HA3 0.634 4.594 3.960 -0.000 0.000 0.299 170 G C -0.218 174.676 174.900 -0.009 0.000 1.291 170 G CA 0.394 45.485 45.100 -0.016 0.000 0.841 170 G HN 1.447 nan 8.290 nan 0.000 0.500 171 G N -1.070 107.723 108.800 -0.011 0.000 2.527 171 G HA2 0.278 4.238 3.960 -0.000 0.000 0.227 171 G HA3 0.278 4.238 3.960 -0.000 0.000 0.227 171 G C 0.388 175.284 174.900 -0.007 0.000 1.291 171 G CA 0.879 45.976 45.100 -0.004 0.000 0.904 171 G HN 1.888 nan 8.290 nan 0.000 0.577 172 M N -0.304 119.294 119.600 -0.003 0.000 1.801 172 M HA 0.751 5.231 4.480 -0.000 0.000 0.198 172 M C 0.534 176.829 176.300 -0.009 0.000 1.248 172 M CA 0.180 55.477 55.300 -0.005 0.000 0.893 172 M CB 0.173 32.772 32.600 -0.001 0.000 1.199 172 M HN 0.594 nan 8.290 nan 0.000 0.482 173 I N 1.405 121.969 120.570 -0.010 0.000 2.719 173 I HA 0.189 4.359 4.170 -0.000 0.000 0.275 173 I C -1.143 174.964 176.117 -0.016 0.000 1.228 173 I CA -0.663 60.628 61.300 -0.015 0.000 1.035 173 I CB 0.758 38.749 38.000 -0.015 0.000 1.286 173 I HN 0.446 nan 8.210 nan 0.000 0.531 174 D N 4.421 124.809 120.400 -0.020 0.000 2.450 174 D HA 0.267 4.907 4.640 -0.000 0.000 0.247 174 D C -0.361 175.922 176.300 -0.028 0.000 1.162 174 D CA 0.631 54.620 54.000 -0.020 0.000 0.879 174 D CB 1.792 42.574 40.800 -0.029 0.000 1.163 174 D HN 0.055 nan 8.370 nan 0.000 0.472 175 V N 1.226 121.126 119.914 -0.024 0.000 2.962 175 V HA 0.850 4.970 4.120 -0.000 0.000 0.313 175 V C -0.021 176.036 176.094 -0.063 0.000 1.099 175 V CA -0.814 61.461 62.300 -0.042 0.000 0.971 175 V CB 1.910 33.713 31.823 -0.034 0.000 1.028 175 V HN 0.695 nan 8.190 nan 0.000 0.430 176 A N 2.321 125.068 122.820 -0.121 0.000 2.569 176 A HA 0.994 5.314 4.320 -0.000 0.000 0.290 176 A C -1.654 175.785 177.584 -0.242 0.000 1.136 176 A CA -0.689 51.205 52.037 -0.238 0.000 0.710 176 A CB 2.319 21.025 19.000 -0.489 0.000 1.303 176 A HN 0.935 nan 8.150 nan 0.000 0.413 177 V N 1.100 120.845 119.914 -0.283 0.000 2.655 177 V HA 0.340 4.460 4.120 -0.000 0.000 0.301 177 V C -0.967 175.036 176.094 -0.153 0.000 1.082 177 V CA -0.079 62.117 62.300 -0.173 0.000 0.899 177 V CB 1.627 33.399 31.823 -0.084 0.000 1.014 177 V HN 0.737 nan 8.190 nan 0.000 0.429 178 I N 4.180 124.691 120.570 -0.099 0.000 2.304 178 I HA 0.470 4.640 4.170 -0.000 0.000 0.291 178 I C 0.075 176.207 176.117 0.025 0.000 1.018 178 I CA 0.164 61.466 61.300 0.003 0.000 1.260 178 I CB 1.666 39.703 38.000 0.063 0.000 1.390 178 I HN 0.606 nan 8.210 nan 0.000 0.475 179 T N 5.203 119.789 114.554 0.053 0.000 2.841 179 T HA 0.248 4.598 4.350 -0.000 0.000 0.283 179 T C 0.823 175.535 174.700 0.018 0.000 1.000 179 T CA -0.720 61.394 62.100 0.023 0.000 0.977 179 T CB 2.254 71.135 68.868 0.023 0.000 0.979 179 T HN 0.459 nan 8.240 nan 0.000 0.446 180 R N 2.364 122.830 120.500 -0.057 0.000 2.170 180 R HA -0.086 4.254 4.340 -0.000 0.000 0.242 180 R C 1.971 178.228 176.300 -0.072 0.000 1.145 180 R CA 1.683 57.689 56.100 -0.157 0.000 0.984 180 R CB -0.279 29.931 30.300 -0.151 0.000 0.869 180 R HN 0.687 nan 8.270 nan 0.000 0.455 181 K N -0.596 119.805 120.400 0.001 0.000 2.044 181 K HA -0.057 4.263 4.320 -0.000 0.000 0.204 181 K C 0.579 177.236 176.600 0.095 0.000 1.045 181 K CA 1.598 57.909 56.287 0.040 0.000 0.951 181 K CB 0.075 32.589 32.500 0.023 0.000 0.738 181 K HN 0.161 nan 8.250 nan 0.000 0.443 182 D N 0.325 120.783 120.400 0.098 0.000 2.349 182 D HA 0.101 4.741 4.640 -0.000 0.000 0.214 182 D C 0.836 177.240 176.300 0.173 0.000 1.063 182 D CA 0.734 54.802 54.000 0.112 0.000 0.847 182 D CB 0.597 41.439 40.800 0.071 0.000 0.933 182 D HN 0.491 nan 8.370 nan 0.000 0.513 183 G N 1.452 110.418 108.800 0.276 0.000 2.682 183 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.256 183 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.256 183 G C -0.288 174.770 174.900 0.263 0.000 1.333 183 G CA -0.405 44.941 45.100 0.411 0.000 0.904 183 G HN 0.297 nan 8.290 nan 0.000 0.569 184 Y N -0.303 120.070 120.300 0.122 0.000 2.717 184 Y HA 0.387 4.937 4.550 -0.000 0.000 0.330 184 Y C 0.561 176.492 175.900 0.051 0.000 1.217 184 Y CA 0.595 58.741 58.100 0.076 0.000 1.506 184 Y CB 0.398 38.888 38.460 0.049 0.000 1.268 184 Y HN 0.675 nan 8.280 nan 0.000 0.561 185 V N 7.494 127.434 119.914 0.044 0.000 2.624 185 V HA 0.144 4.264 4.120 -0.000 0.000 0.294 185 V C -0.555 175.528 176.094 -0.017 0.000 1.077 185 V CA -1.091 61.272 62.300 0.106 0.000 0.905 185 V CB 1.441 33.297 31.823 0.055 0.000 1.025 185 V HN 0.760 nan 8.190 nan 0.000 0.440 186 Q N 3.966 123.844 119.800 0.129 0.000 2.293 186 Q HA 0.610 4.950 4.340 -0.000 0.000 0.251 186 Q C -0.776 175.250 176.000 0.043 0.000 0.930 186 Q CA -0.518 55.331 55.803 0.076 0.000 0.893 186 Q CB 1.262 30.120 28.738 0.200 0.000 1.215 186 Q HN 0.714 nan 8.270 nan 0.000 0.425 187 L N 4.219 125.448 121.223 0.010 0.000 2.436 187 L HA 0.418 4.758 4.340 -0.000 0.000 0.265 187 L C -2.025 174.856 176.870 0.019 0.000 1.168 187 L CA -2.181 52.664 54.840 0.009 0.000 0.815 187 L CB 0.066 42.122 42.059 -0.005 0.000 1.109 187 L HN 0.552 nan 8.230 nan 0.000 0.462 188 P HA 0.158 nan 4.420 nan 0.000 0.278 188 P C 0.460 177.768 177.300 0.013 0.000 1.238 188 P CA -0.357 62.754 63.100 0.018 0.000 0.794 188 P CB 0.872 32.582 31.700 0.016 0.000 0.955 189 T N 0.748 115.310 114.554 0.013 0.000 2.624 189 T HA -0.218 4.132 4.350 -0.000 0.000 0.268 189 T C 1.344 176.047 174.700 0.006 0.000 1.041 189 T CA 2.104 64.210 62.100 0.009 0.000 1.159 189 T CB -0.921 67.952 68.868 0.009 0.000 0.863 189 T HN 0.647 nan 8.240 nan 0.000 0.434 190 D N 1.427 121.830 120.400 0.006 0.000 2.126 190 D HA -0.273 4.367 4.640 -0.000 0.000 0.190 190 D C 2.096 178.397 176.300 0.003 0.000 1.001 190 D CA 1.709 55.712 54.000 0.004 0.000 0.841 190 D CB -0.812 39.991 40.800 0.005 0.000 0.949 190 D HN 0.489 nan 8.370 nan 0.000 0.446 191 Q N -0.027 119.776 119.800 0.004 0.000 2.181 191 Q HA -0.148 4.192 4.340 -0.000 0.000 0.205 191 Q C 2.391 178.392 176.000 0.000 0.000 0.980 191 Q CA 1.134 56.938 55.803 0.002 0.000 0.862 191 Q CB 0.018 28.758 28.738 0.003 0.000 0.905 191 Q HN 0.303 nan 8.270 nan 0.000 0.429 192 I N 0.868 121.438 120.570 0.000 0.000 2.286 192 I HA -0.208 3.962 4.170 -0.000 0.000 0.245 192 I C 1.994 178.109 176.117 -0.003 0.000 1.104 192 I CA 1.427 62.725 61.300 -0.002 0.000 1.397 192 I CB -1.133 36.865 38.000 -0.003 0.000 1.072 192 I HN 0.351 nan 8.210 nan 0.000 0.417 193 E N 0.785 120.984 120.200 -0.002 0.000 2.110 193 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 193 E C 2.305 178.903 176.600 -0.002 0.000 0.988 193 E CA 1.490 57.888 56.400 -0.002 0.000 0.804 193 E CB -0.080 29.619 29.700 -0.001 0.000 0.745 193 E HN 0.369 nan 8.360 nan 0.000 0.458 194 S N 0.964 116.664 115.700 -0.001 0.000 2.359 194 S HA -0.201 4.269 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 1.122 59.321 58.200 -0.001 0.000 1.051 194 S CB -0.239 62.960 63.200 -0.001 0.000 0.944 194 S HN 0.237 nan 8.310 nan 0.000 0.433 195 R N 0.906 121.405 120.500 -0.002 0.000 2.094 195 R HA -0.104 4.236 4.340 -0.000 0.000 0.239 195 R C 2.250 178.548 176.300 -0.003 0.000 1.137 195 R CA 1.372 57.470 56.100 -0.002 0.000 0.943 195 R CB -1.292 29.006 30.300 -0.003 0.000 0.850 195 R HN 0.456 nan 8.270 nan 0.000 0.433 196 I N 0.778 121.345 120.570 -0.004 0.000 2.039 196 I HA -0.338 3.832 4.170 -0.000 0.000 0.233 196 I C 2.722 178.836 176.117 -0.005 0.000 1.040 196 I CA 1.532 62.828 61.300 -0.005 0.000 1.308 196 I CB -0.533 37.463 38.000 -0.007 0.000 1.035 196 I HN 0.148 nan 8.210 nan 0.000 0.392 197 R N 1.005 121.502 120.500 -0.005 0.000 2.165 197 R HA -0.292 4.048 4.340 -0.000 0.000 0.254 197 R C 2.288 178.586 176.300 -0.004 0.000 1.153 197 R CA 2.522 58.619 56.100 -0.004 0.000 0.971 197 R CB -0.572 29.725 30.300 -0.004 0.000 0.878 197 R HN 0.553 nan 8.270 nan 0.000 0.449 198 K N 0.691 121.089 120.400 -0.003 0.000 2.026 198 K HA -0.135 4.185 4.320 -0.000 0.000 0.208 198 K C 2.036 178.634 176.600 -0.002 0.000 1.048 198 K CA 1.458 57.743 56.287 -0.003 0.000 0.929 198 K CB -0.443 32.055 32.500 -0.002 0.000 0.713 198 K HN 0.124 nan 8.250 nan 0.000 0.439 199 L N 0.070 121.291 121.223 -0.002 0.000 1.955 199 L HA -0.074 4.266 4.340 -0.000 0.000 0.213 199 L C 1.665 178.533 176.870 -0.003 0.000 1.072 199 L CA 1.730 56.569 54.840 -0.002 0.000 0.755 199 L CB -0.650 41.408 42.059 -0.002 0.000 0.888 199 L HN 0.789 nan 8.230 nan 0.000 0.432 200 G N -1.313 107.483 108.800 -0.005 0.000 2.665 200 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.220 200 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.220 200 G C -0.364 174.530 174.900 -0.009 0.000 1.002 200 G CA -0.685 44.411 45.100 -0.006 0.000 0.893 200 G HN 0.054 nan 8.290 nan 0.000 0.586 201 L N 1.032 122.249 121.223 -0.010 0.000 2.400 201 L HA 0.855 5.195 4.340 -0.000 0.000 0.264 201 L C 0.649 177.511 176.870 -0.014 0.000 1.061 201 L CA -1.424 53.407 54.840 -0.014 0.000 0.799 201 L CB 1.594 43.644 42.059 -0.016 0.000 1.240 201 L HN 0.307 nan 8.230 nan 0.000 0.461 202 I N 0.729 121.289 120.570 -0.017 0.000 2.468 202 I HA 0.775 4.945 4.170 -0.000 0.000 0.285 202 I C -0.729 175.377 176.117 -0.019 0.000 1.039 202 I CA -0.653 60.638 61.300 -0.016 0.000 1.074 202 I CB 1.912 39.903 38.000 -0.016 0.000 1.228 202 I HN 0.675 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