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 3jtl_1_K 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 0.000 174.737 174.700 0.062 0.000 1.109 1 T CA 0.000 62.131 62.100 0.051 0.000 1.349 1 T CB 0.000 68.899 68.868 0.052 0.000 0.612 2 T N 2.544 117.129 114.554 0.051 0.000 2.937 2 T HA 0.749 5.099 4.350 -0.000 0.000 0.297 2 T C -0.370 174.349 174.700 0.032 0.000 0.991 2 T CA -0.742 61.390 62.100 0.052 0.000 0.990 2 T CB 1.545 70.445 68.868 0.053 0.000 0.991 2 T HN 0.902 nan 8.240 nan 0.000 0.440 3 T N -0.039 114.533 114.554 0.031 0.000 2.900 3 T HA 0.857 5.207 4.350 -0.000 0.000 0.295 3 T C -1.045 173.653 174.700 -0.003 0.000 1.044 3 T CA -0.848 61.264 62.100 0.019 0.000 0.995 3 T CB 1.951 70.842 68.868 0.038 0.000 1.072 3 T HN 0.530 nan 8.240 nan 0.000 0.473 4 V N 0.909 120.812 119.914 -0.018 0.000 3.012 4 V HA 0.915 5.035 4.120 -0.000 0.000 0.307 4 V C -0.541 175.535 176.094 -0.029 0.000 1.166 4 V CA 0.031 62.298 62.300 -0.056 0.000 0.974 4 V CB 1.965 33.729 31.823 -0.099 0.000 1.040 4 V HN 1.521 nan 8.190 nan 0.000 0.428 5 G N 5.943 114.726 108.800 -0.029 0.000 2.707 5 G HA2 0.714 4.674 3.960 -0.000 0.000 0.299 5 G HA3 0.714 4.674 3.960 -0.000 0.000 0.299 5 G C -1.244 173.662 174.900 0.009 0.000 1.442 5 G CA -0.346 44.759 45.100 0.008 0.000 1.009 5 G HN 1.407 nan 8.290 nan 0.000 0.515 6 I N -0.057 120.528 120.570 0.025 0.000 2.828 6 I HA 0.894 5.064 4.170 -0.000 0.000 0.302 6 I C -0.154 176.015 176.117 0.086 0.000 1.101 6 I CA -0.952 60.381 61.300 0.056 0.000 1.031 6 I CB 2.778 40.826 38.000 0.081 0.000 1.231 6 I HN 0.496 nan 8.210 nan 0.000 0.427 7 T N 3.148 117.770 114.554 0.114 0.000 2.918 7 T HA 0.786 5.136 4.350 -0.000 0.000 0.286 7 T C -0.382 174.411 174.700 0.156 0.000 1.026 7 T CA -0.554 61.602 62.100 0.094 0.000 1.031 7 T CB 1.900 70.784 68.868 0.027 0.000 1.046 7 T HN 0.710 nan 8.240 nan 0.000 0.479 8 L N 0.537 121.807 121.223 0.078 0.000 2.532 8 L HA 0.565 4.905 4.340 -0.000 0.000 0.245 8 L C 1.790 178.665 176.870 0.009 0.000 1.319 8 L CA -1.222 53.649 54.840 0.052 0.000 1.365 8 L CB 0.660 42.736 42.059 0.029 0.000 1.736 8 L HN 0.628 nan 8.230 nan 0.000 0.517 9 K N -0.071 120.324 120.400 -0.009 0.000 1.973 9 K HA -0.083 4.237 4.320 -0.000 0.000 0.212 9 K C -0.040 176.544 176.600 -0.026 0.000 1.047 9 K CA 1.803 58.078 56.287 -0.020 0.000 0.937 9 K CB 0.170 32.656 32.500 -0.023 0.000 0.721 9 K HN 0.433 nan 8.250 nan 0.000 0.440 10 D N -0.772 119.615 120.400 -0.021 0.000 2.819 10 D HA 0.296 4.936 4.640 -0.000 0.000 0.326 10 D C -1.330 174.962 176.300 -0.014 0.000 1.408 10 D CA 0.039 54.025 54.000 -0.024 0.000 0.811 10 D CB 1.297 42.082 40.800 -0.025 0.000 1.148 10 D HN 0.234 nan 8.370 nan 0.000 0.457 11 A N -0.320 122.497 122.820 -0.005 0.000 2.606 11 A HA 0.739 5.059 4.320 -0.000 0.000 0.293 11 A C -1.273 176.323 177.584 0.021 0.000 1.082 11 A CA -0.581 51.460 52.037 0.008 0.000 0.685 11 A CB 1.825 20.827 19.000 0.003 0.000 1.284 11 A HN -0.051 nan 8.150 nan 0.000 0.408 12 V N 1.359 121.291 119.914 0.029 0.000 2.709 12 V HA 0.555 4.675 4.120 -0.000 0.000 0.308 12 V C -0.852 175.253 176.094 0.019 0.000 1.062 12 V CA -0.216 62.109 62.300 0.041 0.000 0.901 12 V CB 1.697 33.563 31.823 0.071 0.000 1.003 12 V HN 0.716 nan 8.190 nan 0.000 0.425 13 I N 5.098 125.679 120.570 0.019 0.000 2.436 13 I HA 0.574 4.744 4.170 -0.000 0.000 0.289 13 I C -0.520 175.595 176.117 -0.003 0.000 1.010 13 I CA -0.388 60.906 61.300 -0.009 0.000 1.098 13 I CB 1.907 39.903 38.000 -0.007 0.000 1.266 13 I HN 0.401 nan 8.210 nan 0.000 0.434 14 M N 5.400 124.988 119.600 -0.020 0.000 2.395 14 M HA 0.817 5.297 4.480 -0.000 0.000 0.307 14 M C -0.787 175.500 176.300 -0.021 0.000 1.091 14 M CA -0.609 54.690 55.300 -0.001 0.000 0.919 14 M CB 2.556 35.179 32.600 0.039 0.000 1.662 14 M HN 0.662 nan 8.290 nan 0.000 0.440 15 A N 1.475 124.286 122.820 -0.016 0.000 2.549 15 A HA 0.928 5.248 4.320 -0.000 0.000 0.297 15 A C -0.496 177.079 177.584 -0.015 0.000 1.061 15 A CA -0.546 51.477 52.037 -0.024 0.000 0.690 15 A CB 1.817 20.798 19.000 -0.032 0.000 1.287 15 A HN 0.867 nan 8.150 nan 0.000 0.402 16 T N -1.169 113.374 114.554 -0.018 0.000 2.693 16 T HA 0.852 5.202 4.350 -0.000 0.000 0.278 16 T C -0.396 174.294 174.700 -0.016 0.000 0.994 16 T CA -0.219 61.875 62.100 -0.011 0.000 1.033 16 T CB 1.490 70.353 68.868 -0.010 0.000 1.342 16 T HN 0.978 nan 8.240 nan 0.000 0.538 17 E N -0.444 119.751 120.200 -0.009 0.000 2.412 17 E HA 0.607 4.957 4.350 -0.000 0.000 0.255 17 E C -0.112 176.481 176.600 -0.011 0.000 0.933 17 E CA -1.161 55.232 56.400 -0.012 0.000 0.823 17 E CB 0.966 30.662 29.700 -0.006 0.000 1.352 17 E HN 0.516 nan 8.360 nan 0.000 0.406 18 R N -0.225 120.270 120.500 -0.009 0.000 2.577 18 R HA 0.272 4.612 4.340 -0.000 0.000 0.344 18 R C -0.070 176.235 176.300 0.008 0.000 1.037 18 R CA -0.323 55.772 56.100 -0.008 0.000 1.102 18 R CB 0.413 30.703 30.300 -0.017 0.000 1.313 18 R HN 0.428 nan 8.270 nan 0.000 0.561 19 R N 1.085 121.593 120.500 0.012 0.000 2.357 19 R HA 0.324 4.664 4.340 -0.000 0.000 0.296 19 R C -0.897 175.417 176.300 0.024 0.000 1.052 19 R CA -0.172 55.938 56.100 0.017 0.000 0.988 19 R CB 1.127 31.433 30.300 0.010 0.000 1.025 19 R HN -0.191 nan 8.270 nan 0.000 0.469 20 V N 4.267 124.198 119.914 0.028 0.000 2.443 20 V HA 0.297 4.417 4.120 -0.000 0.000 0.293 20 V C -0.362 175.709 176.094 -0.038 0.000 1.021 20 V CA -0.737 61.581 62.300 0.029 0.000 0.848 20 V CB 1.664 33.547 31.823 0.100 0.000 0.998 20 V HN 1.008 nan 8.190 nan 0.000 0.424 21 T N 2.896 117.428 114.554 -0.036 0.000 2.855 21 T HA 0.678 5.028 4.350 -0.000 0.000 0.281 21 T C -0.369 174.294 174.700 -0.061 0.000 1.007 21 T CA -0.858 61.200 62.100 -0.071 0.000 1.009 21 T CB 1.747 70.606 68.868 -0.015 0.000 0.983 21 T HN 0.316 nan 8.240 nan 0.000 0.455 22 M N 2.725 122.266 119.600 -0.099 0.000 2.480 22 M HA 0.446 4.926 4.480 -0.000 0.000 0.320 22 M C 0.196 176.525 176.300 0.049 0.000 1.141 22 M CA -0.111 55.172 55.300 -0.028 0.000 1.102 22 M CB -0.663 31.907 32.600 -0.050 0.000 1.249 22 M HN 1.156 nan 8.290 nan 0.000 0.446 23 E N 2.068 122.297 120.200 0.049 0.000 2.585 23 E HA -0.282 4.068 4.350 -0.000 0.000 0.265 23 E C 0.382 177.028 176.600 0.077 0.000 1.290 23 E CA 1.731 58.172 56.400 0.068 0.000 1.362 23 E CB -0.693 29.057 29.700 0.082 0.000 1.958 23 E HN 0.798 nan 8.360 nan 0.000 0.594 24 N N 0.523 119.282 118.700 0.099 0.000 2.398 24 N HA 0.064 4.804 4.740 -0.000 0.000 0.188 24 N C 0.171 175.778 175.510 0.162 0.000 1.122 24 N CA 0.407 53.516 53.050 0.098 0.000 0.866 24 N CB 0.145 38.675 38.487 0.071 0.000 0.970 24 N HN 0.148 nan 8.380 nan 0.000 0.462 25 F N 2.250 122.192 119.950 -0.013 0.000 2.390 25 F HA 0.426 4.953 4.527 -0.000 0.000 0.361 25 F C -0.324 175.453 175.800 -0.038 0.000 1.124 25 F CA -2.585 55.400 58.000 -0.025 0.000 1.149 25 F CB 0.070 39.053 39.000 -0.029 0.000 1.160 25 F HN -0.075 nan 8.300 nan 0.000 0.501 26 I N 8.550 129.167 120.570 0.079 0.000 2.357 26 I HA -0.048 4.122 4.170 -0.000 0.000 0.300 26 I C 1.523 177.402 176.117 -0.396 0.000 1.159 26 I CA 0.057 61.280 61.300 -0.128 0.000 1.339 26 I CB 0.341 38.333 38.000 -0.014 0.000 1.458 26 I HN 0.680 nan 8.210 nan 0.000 0.577 27 M N 4.086 123.280 119.600 -0.677 0.000 2.156 27 M HA -0.027 4.453 4.480 -0.000 0.000 0.264 27 M C 0.475 176.271 176.300 -0.840 0.000 1.067 27 M CA 1.512 56.240 55.300 -0.954 0.000 1.131 27 M CB -0.094 31.911 32.600 -0.991 0.000 1.368 27 M HN 0.511 nan 8.290 nan 0.000 0.416 28 H N -0.292 118.682 119.070 -0.159 0.000 2.667 28 H HA 0.280 4.836 4.556 -0.000 0.000 0.353 28 H C -0.116 175.177 175.328 -0.058 0.000 1.072 28 H CA -0.364 55.633 56.048 -0.085 0.000 1.214 28 H CB 1.167 30.889 29.762 -0.066 0.000 1.600 28 H HN 0.043 nan 8.280 nan 0.000 0.527 29 K N 0.914 121.359 120.400 0.075 0.000 2.444 29 K HA 0.084 4.404 4.320 -0.000 0.000 0.193 29 K C 0.541 177.161 176.600 0.033 0.000 1.024 29 K CA 0.265 56.573 56.287 0.036 0.000 1.077 29 K CB 0.729 33.243 32.500 0.023 0.000 0.833 29 K HN 0.377 nan 8.250 nan 0.000 0.517 30 N N 0.748 119.475 118.700 0.045 0.000 2.595 30 N HA 0.061 4.801 4.740 -0.000 0.000 0.291 30 N C -0.544 174.959 175.510 -0.012 0.000 1.706 30 N CA -0.082 52.974 53.050 0.010 0.000 0.867 30 N CB 1.118 39.608 38.487 0.006 0.000 1.414 30 N HN 0.116 nan 8.380 nan 0.000 0.492 31 G N 0.532 109.330 108.800 -0.004 0.000 2.563 31 G HA2 0.243 4.203 3.960 -0.000 0.000 0.283 31 G HA3 0.243 4.203 3.960 -0.000 0.000 0.283 31 G C -0.410 174.466 174.900 -0.041 0.000 1.309 31 G CA -0.126 44.960 45.100 -0.023 0.000 1.022 31 G HN 0.159 nan 8.290 nan 0.000 0.501 32 K N -0.533 119.840 120.400 -0.045 0.000 2.426 32 K HA 0.417 4.737 4.320 -0.000 0.000 0.254 32 K C -0.102 176.403 176.600 -0.159 0.000 0.936 32 K CA -0.596 55.596 56.287 -0.159 0.000 0.801 32 K CB 1.154 33.506 32.500 -0.245 0.000 1.139 32 K HN 0.396 nan 8.250 nan 0.000 0.424 33 K N 3.088 123.372 120.400 -0.192 0.000 2.438 33 K HA 0.150 4.470 4.320 -0.000 0.000 0.206 33 K C -0.541 176.014 176.600 -0.076 0.000 1.081 33 K CA -0.340 55.930 56.287 -0.029 0.000 1.053 33 K CB 0.645 33.162 32.500 0.028 0.000 0.908 33 K HN 0.282 nan 8.250 nan 0.000 0.556 34 L N 0.790 121.812 121.223 -0.334 0.000 2.333 34 L HA 0.554 4.894 4.340 -0.000 0.000 0.280 34 L C -1.566 175.050 176.870 -0.424 0.000 1.004 34 L CA -0.503 54.233 54.840 -0.174 0.000 0.820 34 L CB 0.744 42.759 42.059 -0.073 0.000 1.247 34 L HN -0.139 nan 8.230 nan 0.000 0.416 35 F N 2.617 122.602 119.950 0.058 0.000 2.565 35 F HA 0.465 4.992 4.527 -0.000 0.000 0.313 35 F C -0.121 175.611 175.800 -0.114 0.000 1.091 35 F CA -0.512 57.477 58.000 -0.018 0.000 0.915 35 F CB 1.957 40.931 39.000 -0.042 0.000 1.208 35 F HN 0.474 nan 8.300 nan 0.000 0.453 36 Q N 3.814 123.497 119.800 -0.196 0.000 2.267 36 Q HA 0.432 4.772 4.340 -0.000 0.000 0.255 36 Q C 0.274 176.135 176.000 -0.231 0.000 0.923 36 Q CA -0.122 55.316 55.803 -0.609 0.000 0.925 36 Q CB 0.956 28.987 28.738 -1.179 0.000 1.195 36 Q HN 0.883 nan 8.270 nan 0.000 0.417 37 I N -0.513 119.959 120.570 -0.162 0.000 4.327 37 I HA 0.520 4.690 4.170 -0.000 0.000 0.331 37 I C -0.216 175.847 176.117 -0.091 0.000 1.348 37 I CA -0.287 60.957 61.300 -0.094 0.000 1.152 37 I CB 0.761 38.729 38.000 -0.053 0.000 1.151 37 I HN 0.389 nan 8.210 nan 0.000 0.410 38 D N 0.026 120.360 120.400 -0.110 0.000 2.838 38 D HA 0.285 4.925 4.640 -0.000 0.000 0.334 38 D C 0.663 176.871 176.300 -0.152 0.000 1.315 38 D CA -0.033 53.911 54.000 -0.093 0.000 0.917 38 D CB 1.815 42.591 40.800 -0.039 0.000 1.435 38 D HN -0.171 nan 8.370 nan 0.000 0.517 39 T N -0.394 114.031 114.554 -0.215 0.000 2.777 39 T HA -0.100 4.250 4.350 -0.000 0.000 0.266 39 T C 0.653 175.022 174.700 -0.552 0.000 1.040 39 T CA 1.468 63.279 62.100 -0.483 0.000 1.141 39 T CB -0.190 68.226 68.868 -0.754 0.000 0.868 39 T HN 0.335 nan 8.240 nan 0.000 0.444 40 Y N 1.093 121.444 120.300 0.085 0.000 2.716 40 Y HA 0.416 4.966 4.550 -0.000 0.000 0.260 40 Y C 0.153 176.137 175.900 0.139 0.000 1.141 40 Y CA -0.845 57.329 58.100 0.124 0.000 1.168 40 Y CB 0.084 38.601 38.460 0.095 0.000 1.189 40 Y HN -0.023 nan 8.280 nan 0.000 0.549 41 T N -0.161 114.511 114.554 0.196 0.000 2.916 41 T HA 0.736 5.086 4.350 -0.000 0.000 0.298 41 T C 0.120 174.908 174.700 0.147 0.000 1.031 41 T CA -0.816 61.384 62.100 0.167 0.000 0.993 41 T CB 1.951 70.868 68.868 0.082 0.000 1.045 41 T HN 0.345 nan 8.240 nan 0.000 0.454 42 G N 1.445 110.378 108.800 0.221 0.000 2.605 42 G HA2 0.769 4.729 3.960 -0.000 0.000 0.296 42 G HA3 0.769 4.729 3.960 -0.000 0.000 0.296 42 G C -1.533 173.474 174.900 0.179 0.000 1.304 42 G CA -0.744 44.501 45.100 0.241 0.000 0.941 42 G HN 0.699 nan 8.290 nan 0.000 0.475 43 M N 1.340 121.046 119.600 0.178 0.000 2.446 43 M HA 0.550 5.030 4.480 -0.000 0.000 0.294 43 M C -0.404 176.011 176.300 0.191 0.000 1.158 43 M CA -0.654 54.735 55.300 0.149 0.000 0.899 43 M CB 2.519 35.178 32.600 0.097 0.000 1.687 43 M HN 0.718 nan 8.290 nan 0.000 0.455 44 T N 2.587 117.230 114.554 0.148 0.000 2.885 44 T HA 0.785 5.135 4.350 -0.000 0.000 0.285 44 T C -0.568 174.210 174.700 0.130 0.000 1.019 44 T CA -0.796 61.391 62.100 0.145 0.000 1.010 44 T CB 1.135 70.061 68.868 0.096 0.000 1.022 44 T HN 0.650 nan 8.240 nan 0.000 0.466 45 I N 0.184 120.843 120.570 0.147 0.000 2.509 45 I HA 0.924 5.094 4.170 -0.000 0.000 0.293 45 I C -0.467 175.703 176.117 0.088 0.000 1.020 45 I CA -1.390 59.975 61.300 0.109 0.000 1.088 45 I CB 1.692 39.763 38.000 0.119 0.000 1.267 45 I HN 0.955 nan 8.210 nan 0.000 0.430 46 A N 3.924 126.784 122.820 0.067 0.000 2.498 46 A HA 1.042 5.362 4.320 -0.000 0.000 0.298 46 A C 0.072 177.687 177.584 0.051 0.000 1.075 46 A CA -0.164 51.909 52.037 0.060 0.000 0.714 46 A CB 1.195 20.231 19.000 0.061 0.000 1.299 46 A HN 1.998 nan 8.150 nan 0.000 0.407 47 G N -0.767 108.062 108.800 0.048 0.000 2.428 47 G HA2 0.345 4.305 3.960 -0.000 0.000 0.202 47 G HA3 0.345 4.305 3.960 -0.000 0.000 0.202 47 G C -0.740 174.184 174.900 0.041 0.000 1.247 47 G CA -0.300 44.826 45.100 0.043 0.000 1.020 47 G HN 1.987 nan 8.290 nan 0.000 0.529 48 L N 1.076 122.322 121.223 0.038 0.000 2.559 48 L HA 0.362 4.702 4.340 -0.000 0.000 0.274 48 L C 2.010 178.899 176.870 0.031 0.000 1.205 48 L CA 0.927 55.787 54.840 0.033 0.000 0.907 48 L CB 0.989 43.066 42.059 0.030 0.000 1.153 48 L HN 0.922 nan 8.230 nan 0.000 0.490 49 V N 5.059 124.991 119.914 0.030 0.000 2.295 49 V HA -0.152 3.968 4.120 -0.000 0.000 0.246 49 V C 2.253 178.354 176.094 0.012 0.000 1.049 49 V CA 1.840 64.158 62.300 0.030 0.000 1.024 49 V CB -1.808 30.037 31.823 0.037 0.000 0.648 49 V HN 0.992 nan 8.190 nan 0.000 0.447 50 G N 0.203 109.009 108.800 0.010 0.000 2.491 50 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.218 50 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.218 50 G C 1.271 176.165 174.900 -0.009 0.000 1.180 50 G CA 1.359 46.457 45.100 -0.003 0.000 0.774 50 G HN 0.504 nan 8.290 nan 0.000 0.562 51 D N 0.770 121.183 120.400 0.022 0.000 2.117 51 D HA 0.011 4.651 4.640 -0.000 0.000 0.198 51 D C 2.873 179.173 176.300 -0.000 0.000 0.982 51 D CA 1.182 55.230 54.000 0.080 0.000 0.828 51 D CB -0.555 40.330 40.800 0.142 0.000 0.967 51 D HN 0.288 nan 8.370 nan 0.000 0.464 52 A N 0.892 123.699 122.820 -0.021 0.000 1.883 52 A HA -0.270 4.050 4.320 -0.000 0.000 0.217 52 A C 2.143 179.633 177.584 -0.157 0.000 1.186 52 A CA 1.734 53.730 52.037 -0.069 0.000 0.624 52 A CB -0.714 18.279 19.000 -0.011 0.000 0.822 52 A HN 0.241 nan 8.150 nan 0.000 0.444 53 Q N -0.647 119.070 119.800 -0.137 0.000 2.050 53 Q HA -0.117 4.223 4.340 -0.000 0.000 0.202 53 Q C 2.167 178.015 176.000 -0.252 0.000 0.980 53 Q CA 1.640 57.320 55.803 -0.205 0.000 0.840 53 Q CB -0.414 28.254 28.738 -0.116 0.000 0.898 53 Q HN 0.474 nan 8.270 nan 0.000 0.424 54 V N 1.322 121.098 119.914 -0.231 0.000 2.324 54 V HA -0.290 3.829 4.120 -0.000 0.000 0.250 54 V C 2.166 177.896 176.094 -0.608 0.000 1.060 54 V CA 1.681 63.760 62.300 -0.368 0.000 1.042 54 V CB -0.507 31.120 31.823 -0.326 0.000 0.650 54 V HN 0.356 nan 8.190 nan 0.000 0.450 55 L N -0.947 119.970 121.223 -0.511 0.000 2.156 55 L HA -0.093 4.247 4.340 -0.000 0.000 0.208 55 L C 2.398 179.074 176.870 -0.324 0.000 1.095 55 L CA 0.737 55.280 54.840 -0.496 0.000 0.770 55 L CB -0.421 41.366 42.059 -0.454 0.000 0.914 55 L HN 0.188 nan 8.230 nan 0.000 0.439 56 V N -0.091 119.613 119.914 -0.350 0.000 2.343 56 V HA -0.264 3.856 4.120 -0.000 0.000 0.247 56 V C 2.608 178.543 176.094 -0.266 0.000 1.051 56 V CA 1.691 63.757 62.300 -0.390 0.000 1.036 56 V CB -0.557 30.799 31.823 -0.778 0.000 0.654 56 V HN 0.420 nan 8.190 nan 0.000 0.451 57 R N -1.136 119.231 120.500 -0.222 0.000 2.073 57 R HA -0.139 4.201 4.340 -0.000 0.000 0.234 57 R C 2.357 178.695 176.300 0.064 0.000 1.134 57 R CA 1.907 57.958 56.100 -0.081 0.000 0.952 57 R CB -0.543 29.731 30.300 -0.044 0.000 0.850 57 R HN 0.555 nan 8.270 nan 0.000 0.433 58 Y N -0.009 120.218 120.300 -0.121 0.000 2.165 58 Y HA -0.259 4.291 4.550 -0.000 0.000 0.286 58 Y C 2.626 178.466 175.900 -0.100 0.000 1.155 58 Y CA 0.250 58.291 58.100 -0.099 0.000 1.164 58 Y CB -0.037 38.356 38.460 -0.113 0.000 0.978 58 Y HN 0.041 nan 8.280 nan 0.000 0.513 59 M N 0.326 119.956 119.600 0.050 0.000 2.123 59 M HA -0.177 4.303 4.480 -0.000 0.000 0.263 59 M C 1.961 178.243 176.300 -0.031 0.000 1.069 59 M CA 1.513 56.803 55.300 -0.018 0.000 1.133 59 M CB -0.993 31.567 32.600 -0.067 0.000 1.356 59 M HN 0.135 nan 8.290 nan 0.000 0.415 60 K N 0.120 120.492 120.400 -0.047 0.000 2.034 60 K HA -0.193 4.127 4.320 -0.000 0.000 0.214 60 K C 2.059 178.645 176.600 -0.023 0.000 1.051 60 K CA 1.911 58.172 56.287 -0.044 0.000 0.931 60 K CB -0.391 32.076 32.500 -0.055 0.000 0.715 60 K HN 0.324 nan 8.250 nan 0.000 0.446 61 A N 1.511 124.327 122.820 -0.008 0.000 1.851 61 A HA -0.246 4.074 4.320 -0.000 0.000 0.216 61 A C 2.117 179.697 177.584 -0.008 0.000 1.195 61 A CA 2.075 54.107 52.037 -0.007 0.000 0.622 61 A CB -0.603 18.394 19.000 -0.005 0.000 0.831 61 A HN 0.338 nan 8.150 nan 0.000 0.444 62 E N 0.025 120.220 120.200 -0.008 0.000 2.268 62 E HA -0.043 4.307 4.350 -0.000 0.000 0.195 62 E C 1.705 178.324 176.600 0.031 0.000 0.995 62 E CA 0.887 57.287 56.400 0.000 0.000 0.836 62 E CB -0.365 29.325 29.700 -0.018 0.000 0.763 62 E HN 0.610 nan 8.360 nan 0.000 0.491 63 L N -0.076 121.151 121.223 0.007 0.000 2.270 63 L HA 0.058 4.398 4.340 -0.000 0.000 0.210 63 L C 2.481 179.380 176.870 0.049 0.000 1.104 63 L CA 1.032 55.878 54.840 0.010 0.000 0.804 63 L CB -0.262 41.773 42.059 -0.040 0.000 0.937 63 L HN 0.228 nan 8.230 nan 0.000 0.450 64 E N 0.683 120.898 120.200 0.024 0.000 2.106 64 E HA -0.249 4.101 4.350 -0.000 0.000 0.192 64 E C 2.205 178.828 176.600 0.039 0.000 0.984 64 E CA 0.847 57.260 56.400 0.021 0.000 0.806 64 E CB 0.124 29.823 29.700 -0.002 0.000 0.750 64 E HN 0.276 nan 8.360 nan 0.000 0.458 65 L N 0.210 121.458 121.223 0.041 0.000 2.141 65 L HA -0.116 4.224 4.340 -0.000 0.000 0.209 65 L C 2.113 179.014 176.870 0.052 0.000 1.094 65 L CA 1.497 56.354 54.840 0.029 0.000 0.763 65 L CB -0.577 41.489 42.059 0.012 0.000 0.908 65 L HN 0.241 nan 8.230 nan 0.000 0.437 66 Y N 0.225 120.509 120.300 -0.027 0.000 2.145 66 Y HA -0.268 4.282 4.550 -0.000 0.000 0.286 66 Y C 2.892 178.783 175.900 -0.014 0.000 1.145 66 Y CA 2.106 60.193 58.100 -0.022 0.000 1.148 66 Y CB -0.163 38.283 38.460 -0.023 0.000 0.981 66 Y HN 0.151 nan 8.280 nan 0.000 0.507 67 R N 0.050 120.683 120.500 0.221 0.000 2.091 67 R HA -0.178 4.162 4.340 -0.000 0.000 0.238 67 R C 2.071 178.391 176.300 0.034 0.000 1.136 67 R CA 1.981 58.165 56.100 0.141 0.000 0.959 67 R CB -0.420 29.941 30.300 0.100 0.000 0.856 67 R HN 0.451 nan 8.270 nan 0.000 0.437 68 L N -0.093 121.134 121.223 0.007 0.000 2.109 68 L HA -0.120 4.220 4.340 -0.000 0.000 0.207 68 L C 2.417 179.256 176.870 -0.053 0.000 1.086 68 L CA 1.204 56.033 54.840 -0.018 0.000 0.760 68 L CB -0.376 41.674 42.059 -0.016 0.000 0.910 68 L HN 0.266 nan 8.230 nan 0.000 0.437 69 Q N -0.267 119.475 119.800 -0.097 0.000 2.230 69 Q HA -0.112 4.228 4.340 -0.000 0.000 0.202 69 Q C 1.928 177.823 176.000 -0.175 0.000 0.963 69 Q CA 1.030 56.748 55.803 -0.140 0.000 0.866 69 Q CB 0.188 28.815 28.738 -0.186 0.000 0.931 69 Q HN 0.291 nan 8.270 nan 0.000 0.452 70 R N -0.701 119.673 120.500 -0.210 0.000 2.344 70 R HA 0.209 4.549 4.340 -0.000 0.000 0.209 70 R C 0.033 176.296 176.300 -0.062 0.000 0.886 70 R CA -0.001 55.983 56.100 -0.194 0.000 1.040 70 R CB 0.590 30.673 30.300 -0.362 0.000 1.114 70 R HN 0.001 nan 8.270 nan 0.000 0.547 71 R N -0.847 119.637 120.500 -0.026 0.000 3.946 71 R HA -0.157 4.183 4.340 -0.000 0.000 0.329 71 R C -0.459 175.872 176.300 0.052 0.000 1.209 71 R CA 1.166 57.275 56.100 0.015 0.000 0.909 71 R CB -2.285 28.018 30.300 0.006 0.000 1.355 71 R HN 0.226 nan 8.270 nan 0.000 0.539 72 V N -2.913 117.054 119.914 0.088 0.000 3.078 72 V HA 0.576 4.696 4.120 -0.000 0.000 0.311 72 V C -0.203 176.009 176.094 0.196 0.000 1.138 72 V CA -1.260 61.119 62.300 0.130 0.000 1.007 72 V CB 2.377 34.274 31.823 0.123 0.000 1.045 72 V HN 0.176 nan 8.190 nan 0.000 0.432 73 N N 2.660 121.464 118.700 0.174 0.000 2.525 73 N HA 0.402 5.142 4.740 -0.000 0.000 0.271 73 N C -0.088 175.473 175.510 0.086 0.000 1.194 73 N CA -0.289 52.851 53.050 0.150 0.000 0.964 73 N CB 0.823 39.406 38.487 0.160 0.000 1.126 73 N HN 0.946 nan 8.380 nan 0.000 0.452 74 M N 2.701 122.240 119.600 -0.101 0.000 2.269 74 M HA 0.116 4.596 4.480 -0.000 0.000 0.350 74 M C -2.177 174.005 176.300 -0.197 0.000 1.429 74 M CA -1.054 53.980 55.300 -0.443 0.000 1.063 74 M CB 0.436 32.570 32.600 -0.776 0.000 1.841 74 M HN 0.327 nan 8.290 nan 0.000 0.455 75 P HA -0.098 nan 4.420 nan 0.000 0.266 75 P C 0.599 177.806 177.300 -0.154 0.000 1.186 75 P CA -0.130 62.910 63.100 -0.101 0.000 0.767 75 P CB 0.299 31.944 31.700 -0.092 0.000 0.820 76 I N 1.968 122.468 120.570 -0.116 0.000 2.226 76 I HA -0.187 3.983 4.170 -0.000 0.000 0.245 76 I C 2.039 177.950 176.117 -0.342 0.000 1.100 76 I CA 1.687 62.910 61.300 -0.128 0.000 1.374 76 I CB -1.201 36.824 38.000 0.043 0.000 1.057 76 I HN 0.560 nan 8.210 nan 0.000 0.413 77 E N 1.052 121.033 120.200 -0.365 0.000 2.153 77 E HA -0.186 4.164 4.350 -0.000 0.000 0.194 77 E C 2.294 178.635 176.600 -0.431 0.000 0.988 77 E CA 1.242 57.329 56.400 -0.521 0.000 0.811 77 E CB 0.121 29.705 29.700 -0.193 0.000 0.746 77 E HN 0.450 nan 8.360 nan 0.000 0.466 78 A N 0.297 122.941 122.820 -0.295 0.000 1.898 78 A HA -0.121 4.199 4.320 -0.000 0.000 0.216 78 A C 2.373 179.788 177.584 -0.282 0.000 1.181 78 A CA 1.214 53.100 52.037 -0.252 0.000 0.620 78 A CB -0.605 18.255 19.000 -0.234 0.000 0.819 78 A HN 0.210 nan 8.150 nan 0.000 0.442 79 V N -0.020 119.712 119.914 -0.304 0.000 2.282 79 V HA -0.312 3.808 4.120 -0.000 0.000 0.249 79 V C 3.066 178.996 176.094 -0.274 0.000 1.057 79 V CA 2.143 64.288 62.300 -0.258 0.000 1.032 79 V CB -1.227 30.472 31.823 -0.206 0.000 0.645 79 V HN 0.627 nan 8.190 nan 0.000 0.447 80 A N -0.409 122.152 122.820 -0.432 0.000 1.902 80 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 80 A C 2.392 179.802 177.584 -0.289 0.000 1.181 80 A CA 2.457 54.224 52.037 -0.450 0.000 0.623 80 A CB -0.972 17.439 19.000 -0.981 0.000 0.818 80 A HN 0.523 nan 8.150 nan 0.000 0.443 81 T N 0.192 114.575 114.554 -0.285 0.000 2.746 81 T HA -0.131 4.219 4.350 -0.000 0.000 0.267 81 T C 1.818 176.446 174.700 -0.119 0.000 1.039 81 T CA 1.417 63.418 62.100 -0.165 0.000 1.142 81 T CB -0.380 68.404 68.868 -0.140 0.000 0.866 81 T HN 0.291 nan 8.240 nan 0.000 0.444 82 L N 1.022 122.166 121.223 -0.132 0.000 1.989 82 L HA 0.003 4.343 4.340 -0.000 0.000 0.211 82 L C 2.190 179.014 176.870 -0.077 0.000 1.071 82 L CA 1.630 56.415 54.840 -0.092 0.000 0.749 82 L CB -0.837 41.160 42.059 -0.103 0.000 0.890 82 L HN 0.240 nan 8.230 nan 0.000 0.431 83 L N -1.524 119.640 121.223 -0.098 0.000 2.046 83 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 83 L C 2.594 179.428 176.870 -0.059 0.000 1.077 83 L CA 1.302 56.091 54.840 -0.084 0.000 0.747 83 L CB -0.633 41.368 42.059 -0.097 0.000 0.896 83 L HN 0.260 nan 8.230 nan 0.000 0.432 84 S N -0.003 115.661 115.700 -0.061 0.000 2.368 84 S HA -0.229 4.241 4.470 -0.000 0.000 0.226 84 S C 1.782 176.370 174.600 -0.020 0.000 1.044 84 S CA 1.776 59.954 58.200 -0.036 0.000 1.062 84 S CB -0.292 62.884 63.200 -0.040 0.000 0.931 84 S HN 0.464 nan 8.310 nan 0.000 0.440 85 N N 0.646 119.332 118.700 -0.023 0.000 2.188 85 N HA 0.003 4.743 4.740 -0.000 0.000 0.184 85 N C 1.756 177.275 175.510 0.016 0.000 1.018 85 N CA 1.074 54.120 53.050 -0.006 0.000 0.858 85 N CB -0.344 38.137 38.487 -0.010 0.000 0.989 85 N HN 0.454 nan 8.380 nan 0.000 0.426 86 M N 0.002 119.612 119.600 0.016 0.000 2.086 86 M HA -0.121 4.359 4.480 -0.000 0.000 0.261 86 M C 1.638 178.005 176.300 0.111 0.000 1.067 86 M CA 1.208 56.544 55.300 0.059 0.000 1.116 86 M CB -0.195 32.418 32.600 0.022 0.000 1.348 86 M HN 0.025 nan 8.290 nan 0.000 0.407 87 L N 0.349 121.615 121.223 0.071 0.000 2.109 87 L HA -0.107 4.233 4.340 -0.000 0.000 0.207 87 L C 2.215 179.128 176.870 0.072 0.000 1.086 87 L CA 1.534 56.448 54.840 0.123 0.000 0.760 87 L CB -1.270 40.826 42.059 0.062 0.000 0.910 87 L HN 0.396 nan 8.230 nan 0.000 0.437 88 N N -0.310 118.406 118.700 0.027 0.000 2.106 88 N HA -0.215 4.525 4.740 -0.000 0.000 0.188 88 N C 1.837 177.345 175.510 -0.003 0.000 1.029 88 N CA 1.142 54.186 53.050 -0.010 0.000 0.848 88 N CB 0.133 38.612 38.487 -0.014 0.000 1.007 88 N HN 0.401 nan 8.380 nan 0.000 0.423 89 Q N -0.027 119.791 119.800 0.029 0.000 2.173 89 Q HA -0.147 4.193 4.340 -0.000 0.000 0.208 89 Q C 1.300 177.324 176.000 0.040 0.000 0.989 89 Q CA 1.760 57.587 55.803 0.039 0.000 0.872 89 Q CB 0.081 28.852 28.738 0.055 0.000 0.909 89 Q HN 0.408 nan 8.270 nan 0.000 0.420 90 V N -1.705 118.237 119.914 0.046 0.000 2.933 90 V HA 0.161 4.281 4.120 -0.000 0.000 0.374 90 V C 1.093 177.168 176.094 -0.031 0.000 1.321 90 V CA -0.079 62.231 62.300 0.017 0.000 1.290 90 V CB -0.071 31.749 31.823 -0.005 0.000 1.346 90 V HN 0.264 nan 8.190 nan 0.000 0.560 91 K N 0.018 120.361 120.400 -0.096 0.000 2.103 91 K HA -0.190 4.130 4.320 -0.000 0.000 0.207 91 K C 1.400 177.838 176.600 -0.271 0.000 1.048 91 K CA 2.115 58.267 56.287 -0.225 0.000 0.930 91 K CB -0.603 31.670 32.500 -0.378 0.000 0.716 91 K HN 0.567 nan 8.250 nan 0.000 0.444 92 Y N 0.182 120.479 120.300 -0.005 0.000 2.490 92 Y HA 0.225 4.775 4.550 -0.000 0.000 0.281 92 Y C 0.965 176.849 175.900 -0.026 0.000 1.174 92 Y CA -0.040 58.053 58.100 -0.011 0.000 1.295 92 Y CB 0.454 38.909 38.460 -0.007 0.000 1.062 92 Y HN -0.003 nan 8.280 nan 0.000 0.522 93 M N 1.136 120.763 119.600 0.046 0.000 3.951 93 M HA 0.237 4.717 4.480 -0.000 0.000 0.444 93 M C -2.818 173.417 176.300 -0.108 0.000 1.957 93 M CA -1.401 53.889 55.300 -0.018 0.000 0.521 93 M CB 1.191 33.777 32.600 -0.023 0.000 1.436 93 M HN -0.148 nan 8.290 nan 0.000 0.525 94 P HA 0.234 nan 4.420 nan 0.000 0.279 94 P C -1.193 176.002 177.300 -0.175 0.000 1.276 94 P CA -0.137 62.900 63.100 -0.105 0.000 0.801 94 P CB 0.504 32.185 31.700 -0.031 0.000 1.127 95 Y N -0.112 120.173 120.300 -0.024 0.000 2.402 95 Y HA 0.211 4.761 4.550 -0.000 0.000 0.333 95 Y C 1.303 177.187 175.900 -0.025 0.000 1.076 95 Y CA 0.063 58.143 58.100 -0.034 0.000 1.299 95 Y CB 0.207 38.638 38.460 -0.048 0.000 1.197 95 Y HN 0.042 nan 8.280 nan 0.000 0.517 96 M N 6.292 125.951 119.600 0.097 0.000 3.117 96 M HA 0.320 4.800 4.480 -0.000 0.000 0.292 96 M C -0.939 175.398 176.300 0.062 0.000 1.357 96 M CA -0.384 54.951 55.300 0.059 0.000 1.463 96 M CB -0.337 32.283 32.600 0.033 0.000 1.105 96 M HN 0.488 nan 8.290 nan 0.000 0.553 97 V N -0.849 119.104 119.914 0.066 0.000 3.160 97 V HA 0.639 4.759 4.120 -0.000 0.000 0.310 97 V C -1.152 174.967 176.094 0.042 0.000 1.181 97 V CA -0.828 61.502 62.300 0.050 0.000 1.047 97 V CB 2.471 34.317 31.823 0.039 0.000 1.068 97 V HN 0.588 nan 8.190 nan 0.000 0.441 98 Q N 1.247 121.071 119.800 0.041 0.000 2.295 98 Q HA 0.646 4.986 4.340 -0.000 0.000 0.259 98 Q C -1.813 174.215 176.000 0.048 0.000 0.966 98 Q CA -0.429 55.401 55.803 0.046 0.000 0.763 98 Q CB 2.270 31.040 28.738 0.054 0.000 1.283 98 Q HN 0.795 nan 8.270 nan 0.000 0.445 99 L N 3.526 124.775 121.223 0.044 0.000 2.334 99 L HA 0.611 4.951 4.340 -0.000 0.000 0.276 99 L C -0.621 176.291 176.870 0.071 0.000 1.014 99 L CA -0.861 54.006 54.840 0.045 0.000 0.815 99 L CB 1.487 43.555 42.059 0.014 0.000 1.268 99 L HN 0.399 nan 8.230 nan 0.000 0.428 100 L N 3.291 124.563 121.223 0.083 0.000 2.322 100 L HA 0.578 4.918 4.340 -0.000 0.000 0.281 100 L C -0.746 176.192 176.870 0.113 0.000 1.014 100 L CA -0.772 54.131 54.840 0.104 0.000 0.815 100 L CB 2.247 44.362 42.059 0.094 0.000 1.247 100 L HN 0.273 nan 8.230 nan 0.000 0.421 101 V N 2.308 122.309 119.914 0.145 0.000 2.407 101 V HA 0.688 4.808 4.120 -0.000 0.000 0.291 101 V C 0.300 176.517 176.094 0.206 0.000 1.018 101 V CA -0.396 61.988 62.300 0.140 0.000 0.842 101 V CB 1.629 33.500 31.823 0.080 0.000 0.996 101 V HN 0.880 nan 8.190 nan 0.000 0.426 102 G N 2.405 111.314 108.800 0.183 0.000 2.524 102 G HA2 0.872 4.832 3.960 -0.000 0.000 0.310 102 G HA3 0.872 4.832 3.960 -0.000 0.000 0.310 102 G C -0.352 174.671 174.900 0.205 0.000 1.279 102 G CA -0.184 45.035 45.100 0.198 0.000 0.974 102 G HN 1.186 nan 8.290 nan 0.000 0.484 103 G N -0.460 108.473 108.800 0.221 0.000 2.320 103 G HA2 0.433 4.393 3.960 -0.000 0.000 0.296 103 G HA3 0.433 4.393 3.960 -0.000 0.000 0.296 103 G C -1.849 173.187 174.900 0.226 0.000 1.306 103 G CA -0.740 44.495 45.100 0.224 0.000 0.836 103 G HN 0.618 nan 8.290 nan 0.000 0.517 104 I N 2.098 122.792 120.570 0.207 0.000 2.418 104 I HA 0.346 4.516 4.170 -0.000 0.000 0.287 104 I C -0.117 176.060 176.117 0.100 0.000 1.008 104 I CA -0.471 60.906 61.300 0.128 0.000 1.104 104 I CB 1.229 39.230 38.000 0.001 0.000 1.264 104 I HN 0.852 nan 8.210 nan 0.000 0.438 105 D N 3.506 123.994 120.400 0.147 0.000 3.016 105 D HA 0.030 4.670 4.640 -0.000 0.000 0.237 105 D C 1.566 177.890 176.300 0.040 0.000 1.275 105 D CA 0.673 54.723 54.000 0.084 0.000 1.231 105 D CB -0.360 40.497 40.800 0.095 0.000 0.924 105 D HN 0.445 nan 8.370 nan 0.000 0.200 106 T N -2.113 112.489 114.554 0.080 0.000 2.896 106 T HA 0.348 4.698 4.350 -0.000 0.000 0.263 106 T C 1.007 175.725 174.700 0.030 0.000 1.050 106 T CA 0.796 62.923 62.100 0.045 0.000 1.140 106 T CB -0.459 68.443 68.868 0.056 0.000 0.877 106 T HN 0.499 nan 8.240 nan 0.000 0.457 107 A N 1.714 124.571 122.820 0.060 0.000 2.464 107 A HA 0.875 5.195 4.320 -0.000 0.000 0.268 107 A C -2.881 174.635 177.584 -0.113 0.000 1.244 107 A CA -2.170 49.828 52.037 -0.066 0.000 0.871 107 A CB 0.849 19.761 19.000 -0.147 0.000 1.400 107 A HN 0.332 nan 8.150 nan 0.000 0.455 108 P HA 0.604 nan 4.420 nan 0.000 0.287 108 P C -1.440 175.609 177.300 -0.418 0.000 1.279 108 P CA -0.073 62.928 63.100 -0.165 0.000 0.867 108 P CB 1.158 32.808 31.700 -0.084 0.000 1.127 109 H N -1.043 118.063 119.070 0.059 0.000 3.085 109 H HA 0.386 4.942 4.556 -0.000 0.000 0.356 109 H C -1.333 174.030 175.328 0.059 0.000 1.178 109 H CA -0.635 55.435 56.048 0.037 0.000 1.214 109 H CB 1.917 31.780 29.762 0.168 0.000 1.881 109 H HN 0.067 nan 8.280 nan 0.000 0.538 110 V N 3.466 123.413 119.914 0.056 0.000 2.638 110 V HA 0.389 4.509 4.120 -0.000 0.000 0.306 110 V C -0.859 175.185 176.094 -0.082 0.000 1.052 110 V CA -0.594 61.746 62.300 0.068 0.000 0.885 110 V CB 1.704 33.544 31.823 0.028 0.000 0.999 110 V HN 0.480 nan 8.190 nan 0.000 0.424 111 F N 1.984 121.969 119.950 0.057 0.000 2.532 111 F HA 0.658 5.185 4.527 -0.000 0.000 0.321 111 F C 0.393 176.213 175.800 0.035 0.000 1.089 111 F CA -0.389 57.633 58.000 0.037 0.000 0.926 111 F CB 2.362 41.373 39.000 0.018 0.000 1.168 111 F HN 0.419 nan 8.300 nan 0.000 0.459 112 S N 3.859 119.686 115.700 0.212 0.000 2.478 112 S HA 0.816 5.286 4.470 -0.000 0.000 0.312 112 S C -1.001 173.677 174.600 0.129 0.000 1.094 112 S CA -0.381 57.904 58.200 0.142 0.000 1.081 112 S CB 0.335 63.598 63.200 0.106 0.000 1.007 112 S HN 0.480 nan 8.310 nan 0.000 0.475 113 I N 4.174 124.800 120.570 0.094 0.000 2.466 113 I HA 0.354 4.524 4.170 -0.000 0.000 0.289 113 I C -0.660 175.482 176.117 0.043 0.000 1.026 113 I CA -0.802 60.535 61.300 0.062 0.000 1.078 113 I CB 2.158 40.178 38.000 0.034 0.000 1.249 113 I HN 0.665 nan 8.210 nan 0.000 0.429 114 D N 4.849 125.269 120.400 0.034 0.000 2.466 114 D HA 0.449 5.089 4.640 -0.000 0.000 0.262 114 D C 0.953 177.266 176.300 0.023 0.000 1.177 114 D CA -0.699 53.318 54.000 0.027 0.000 1.035 114 D CB 1.048 41.860 40.800 0.021 0.000 1.105 114 D HN 0.483 nan 8.370 nan 0.000 0.551 115 A N -0.633 122.201 122.820 0.023 0.000 2.209 115 A HA 0.269 4.589 4.320 -0.000 0.000 0.212 115 A C 1.711 179.303 177.584 0.014 0.000 1.158 115 A CA 1.123 53.180 52.037 0.033 0.000 0.742 115 A CB -0.910 18.109 19.000 0.032 0.000 0.790 115 A HN 0.626 nan 8.150 nan 0.000 0.472 116 A N -2.055 120.759 122.820 -0.009 0.000 2.390 116 A HA 0.472 4.792 4.320 -0.000 0.000 0.232 116 A C 1.533 179.103 177.584 -0.024 0.000 1.233 116 A CA 0.911 52.924 52.037 -0.040 0.000 0.907 116 A CB -0.511 18.451 19.000 -0.064 0.000 0.967 116 A HN 1.720 nan 8.150 nan 0.000 0.512 117 G N -1.040 107.758 108.800 -0.003 0.000 2.136 117 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.242 117 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.242 117 G C 0.634 175.534 174.900 -0.000 0.000 0.989 117 G CA 0.117 45.215 45.100 -0.002 0.000 0.682 117 G HN 1.402 nan 8.290 nan 0.000 0.522 118 G N -0.098 108.706 108.800 0.005 0.000 2.364 118 G HA2 0.557 4.517 3.960 -0.000 0.000 0.267 118 G HA3 0.557 4.517 3.960 -0.000 0.000 0.267 118 G C 0.122 175.045 174.900 0.037 0.000 1.233 118 G CA 0.969 46.079 45.100 0.017 0.000 0.885 118 G HN 1.272 nan 8.290 nan 0.000 0.490 119 S N 1.164 116.898 115.700 0.057 0.000 2.500 119 S HA 0.705 5.175 4.470 -0.000 0.000 0.301 119 S C -0.770 173.931 174.600 0.168 0.000 1.092 119 S CA -0.594 57.675 58.200 0.115 0.000 1.030 119 S CB 1.686 64.936 63.200 0.084 0.000 1.031 119 S HN 0.565 nan 8.310 nan 0.000 0.483 120 V N 4.183 124.217 119.914 0.200 0.000 2.733 120 V HA 0.470 4.590 4.120 -0.000 0.000 0.306 120 V C -0.365 175.724 176.094 -0.007 0.000 1.084 120 V CA -0.812 61.554 62.300 0.111 0.000 0.905 120 V CB 1.878 33.724 31.823 0.038 0.000 1.010 120 V HN 0.960 nan 8.190 nan 0.000 0.424 121 E N 2.569 122.633 120.200 -0.228 0.000 2.249 121 E HA 0.525 4.875 4.350 -0.000 0.000 0.280 121 E C -1.350 175.070 176.600 -0.299 0.000 1.016 121 E CA -0.254 55.787 56.400 -0.599 0.000 0.830 121 E CB 1.476 30.665 29.700 -0.852 0.000 1.081 121 E HN 0.755 nan 8.360 nan 0.000 0.395 122 D N 1.609 121.849 120.400 -0.266 0.000 2.610 122 D HA 0.215 4.855 4.640 -0.000 0.000 0.271 122 D C 0.636 176.803 176.300 -0.220 0.000 1.174 122 D CA -0.577 53.294 54.000 -0.215 0.000 0.949 122 D CB 1.206 41.895 40.800 -0.184 0.000 1.430 122 D HN 0.485 nan 8.370 nan 0.000 0.467 123 I N -1.435 118.973 120.570 -0.269 0.000 3.059 123 I HA 0.220 4.390 4.170 -0.000 0.000 0.270 123 I C -0.291 175.711 176.117 -0.191 0.000 1.238 123 I CA 0.427 61.602 61.300 -0.207 0.000 1.478 123 I CB -0.194 37.711 38.000 -0.157 0.000 1.097 123 I HN 0.261 nan 8.210 nan 0.000 0.455 124 Y N 0.095 120.257 120.300 -0.230 0.000 2.609 124 Y HA 0.888 5.438 4.550 -0.000 0.000 0.336 124 Y C -0.963 174.843 175.900 -0.156 0.000 1.129 124 Y CA -1.710 56.240 58.100 -0.249 0.000 1.040 124 Y CB 0.660 38.856 38.460 -0.440 0.000 1.310 124 Y HN 0.037 nan 8.280 nan 0.000 0.460 125 A N 1.033 123.905 122.820 0.087 0.000 2.604 125 A HA 0.784 5.104 4.320 -0.000 0.000 0.295 125 A C -1.464 176.055 177.584 -0.109 0.000 1.067 125 A CA -0.212 51.858 52.037 0.055 0.000 0.683 125 A CB 1.593 20.652 19.000 0.099 0.000 1.281 125 A HN 1.216 nan 8.150 nan 0.000 0.407 126 S N -0.420 115.188 115.700 -0.154 0.000 2.569 126 S HA 0.926 5.396 4.470 -0.000 0.000 0.280 126 S C -0.496 174.170 174.600 0.109 0.000 1.111 126 S CA 0.358 58.497 58.200 -0.102 0.000 0.887 126 S CB 1.712 64.732 63.200 -0.300 0.000 1.095 126 S HN 2.025 nan 8.310 nan 0.000 0.476 127 T N -0.285 114.317 114.554 0.080 0.000 2.883 127 T HA 0.879 5.228 4.350 -0.000 0.000 0.301 127 T C 0.193 174.943 174.700 0.083 0.000 1.158 127 T CA -0.073 62.087 62.100 0.100 0.000 1.007 127 T CB 0.774 69.693 68.868 0.086 0.000 1.186 127 T HN 1.998 nan 8.240 nan 0.000 0.499 128 G N 0.852 109.701 108.800 0.081 0.000 2.603 128 G HA2 0.082 4.042 3.960 -0.000 0.000 0.686 128 G HA3 0.082 4.042 3.960 -0.000 0.000 0.686 128 G C 0.682 175.632 174.900 0.084 0.000 1.286 128 G CA 0.399 45.544 45.100 0.076 0.000 0.871 128 G HN 1.930 nan 8.290 nan 0.000 0.568 129 S N -1.071 114.680 115.700 0.085 0.000 2.419 129 S HA 0.068 4.538 4.470 -0.000 0.000 0.235 129 S C 2.308 177.002 174.600 0.157 0.000 1.019 129 S CA 2.032 60.292 58.200 0.100 0.000 0.982 129 S CB -0.181 63.077 63.200 0.098 0.000 0.789 129 S HN 2.152 nan 8.310 nan 0.000 0.490 130 G N 1.303 110.213 108.800 0.182 0.000 2.985 130 G HA2 0.110 4.070 3.960 -0.000 0.000 0.209 130 G HA3 0.110 4.070 3.960 -0.000 0.000 0.209 130 G C 1.425 176.484 174.900 0.266 0.000 1.165 130 G CA 0.476 45.765 45.100 0.315 0.000 0.776 130 G HN 0.690 nan 8.290 nan 0.000 0.541 131 S N 1.728 117.517 115.700 0.147 0.000 2.382 131 S HA -0.043 4.427 4.470 -0.000 0.000 0.228 131 S C 0.198 174.903 174.600 0.175 0.000 1.027 131 S CA 1.168 59.457 58.200 0.149 0.000 0.991 131 S CB -0.891 62.423 63.200 0.190 0.000 0.823 131 S HN 0.286 nan 8.310 nan 0.000 0.469 132 P HA 0.067 nan 4.420 nan 0.000 0.221 132 P C 0.827 178.031 177.300 -0.161 0.000 1.150 132 P CA 0.766 63.796 63.100 -0.116 0.000 0.800 132 P CB -0.278 31.197 31.700 -0.375 0.000 0.787 133 F N -0.951 119.047 119.950 0.081 0.000 2.259 133 F HA -0.088 4.439 4.527 -0.000 0.000 0.298 133 F C 2.352 178.164 175.800 0.021 0.000 1.088 133 F CA 0.780 58.807 58.000 0.044 0.000 1.358 133 F CB -1.694 37.320 39.000 0.024 0.000 1.040 133 F HN -0.276 nan 8.300 nan 0.000 0.505 134 V N -1.061 118.951 119.914 0.164 0.000 2.358 134 V HA -0.308 3.812 4.120 -0.000 0.000 0.246 134 V C 2.064 178.111 176.094 -0.078 0.000 1.047 134 V CA 1.724 64.022 62.300 -0.003 0.000 1.035 134 V CB -0.838 30.930 31.823 -0.092 0.000 0.658 134 V HN 0.259 nan 8.190 nan 0.000 0.452 135 Y N 1.343 121.631 120.300 -0.020 0.000 2.274 135 Y HA -0.114 4.436 4.550 -0.000 0.000 0.290 135 Y C 2.459 178.347 175.900 -0.022 0.000 1.145 135 Y CA 1.510 59.596 58.100 -0.024 0.000 1.203 135 Y CB -1.008 37.455 38.460 0.005 0.000 0.984 135 Y HN 0.266 nan 8.280 nan 0.000 0.533 136 G N -0.591 108.291 108.800 0.137 0.000 2.453 136 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.215 136 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.215 136 G C 1.839 176.772 174.900 0.055 0.000 1.201 136 G CA 1.471 46.627 45.100 0.093 0.000 0.784 136 G HN 0.254 nan 8.290 nan 0.000 0.545 137 V N 1.206 121.140 119.914 0.034 0.000 2.255 137 V HA -0.179 3.941 4.120 -0.000 0.000 0.247 137 V C 2.963 179.026 176.094 -0.052 0.000 1.051 137 V CA 1.719 64.018 62.300 -0.002 0.000 1.018 137 V CB -0.566 31.250 31.823 -0.012 0.000 0.641 137 V HN 0.343 nan 8.190 nan 0.000 0.445 138 L N -0.614 120.517 121.223 -0.153 0.000 2.046 138 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 138 L C 2.755 179.533 176.870 -0.154 0.000 1.077 138 L CA 1.461 56.107 54.840 -0.322 0.000 0.747 138 L CB -0.809 40.718 42.059 -0.887 0.000 0.896 138 L HN 0.339 nan 8.230 nan 0.000 0.432 139 E N -0.230 119.967 120.200 -0.007 0.000 2.130 139 E HA -0.239 4.111 4.350 -0.000 0.000 0.196 139 E C 2.357 179.024 176.600 0.111 0.000 0.998 139 E CA 1.711 58.194 56.400 0.139 0.000 0.806 139 E CB -0.100 29.689 29.700 0.148 0.000 0.738 139 E HN 0.332 nan 8.360 nan 0.000 0.459 140 S N -0.114 115.625 115.700 0.065 0.000 2.371 140 S HA -0.064 4.406 4.470 -0.000 0.000 0.221 140 S C 1.665 176.296 174.600 0.053 0.000 1.036 140 S CA 0.785 59.018 58.200 0.055 0.000 0.965 140 S CB 0.151 63.374 63.200 0.038 0.000 0.845 140 S HN 0.203 nan 8.310 nan 0.000 0.475 141 Q N -0.955 118.870 119.800 0.041 0.000 2.282 141 Q HA 0.202 4.542 4.340 -0.000 0.000 0.206 141 Q C -0.661 175.367 176.000 0.047 0.000 0.878 141 Q CA -0.219 55.601 55.803 0.028 0.000 0.944 141 Q CB 0.507 29.248 28.738 0.005 0.000 1.100 141 Q HN 0.670 nan 8.270 nan 0.000 0.509 142 Y N 0.660 120.932 120.300 -0.046 0.000 2.304 142 Y HA 0.359 4.909 4.550 -0.000 0.000 0.328 142 Y C -0.601 175.316 175.900 0.029 0.000 1.123 142 Y CA -0.288 57.792 58.100 -0.033 0.000 1.218 142 Y CB 1.358 39.768 38.460 -0.083 0.000 1.207 142 Y HN -0.246 nan 8.280 nan 0.000 0.495 143 S N 4.098 119.382 115.700 -0.693 0.000 2.538 143 S HA 0.261 4.731 4.470 -0.000 0.000 0.288 143 S C 0.404 174.494 174.600 -0.850 0.000 1.108 143 S CA -0.697 57.164 58.200 -0.565 0.000 0.971 143 S CB 1.281 64.326 63.200 -0.260 0.000 1.041 143 S HN 0.939 nan 8.310 nan 0.000 0.483 144 E N 1.962 121.886 120.200 -0.459 0.000 2.160 144 E HA -0.135 4.215 4.350 -0.000 0.000 0.195 144 E C 1.078 177.578 176.600 -0.166 0.000 0.991 144 E CA 0.933 57.203 56.400 -0.217 0.000 0.810 144 E CB 0.095 29.782 29.700 -0.022 0.000 0.742 144 E HN 0.420 nan 8.360 nan 0.000 0.466 145 K N 0.135 120.440 120.400 -0.159 0.000 2.439 145 K HA 0.034 4.354 4.320 -0.000 0.000 0.197 145 K C 0.851 177.381 176.600 -0.116 0.000 1.041 145 K CA 0.314 56.536 56.287 -0.107 0.000 0.970 145 K CB -0.234 32.216 32.500 -0.083 0.000 0.773 145 K HN 0.230 nan 8.250 nan 0.000 0.479 146 M N 2.126 121.623 119.600 -0.173 0.000 2.248 146 M HA -0.070 4.410 4.480 -0.000 0.000 0.343 146 M C 0.970 177.220 176.300 -0.083 0.000 1.243 146 M CA 0.448 55.667 55.300 -0.135 0.000 1.025 146 M CB 0.226 32.721 32.600 -0.175 0.000 1.759 146 M HN 0.136 nan 8.290 nan 0.000 0.452 147 T N 0.043 114.561 114.554 -0.060 0.000 2.766 147 T HA 0.180 4.529 4.350 -0.000 0.000 0.295 147 T C 1.101 175.780 174.700 -0.034 0.000 1.024 147 T CA -1.030 61.045 62.100 -0.041 0.000 1.018 147 T CB 0.781 69.629 68.868 -0.034 0.000 1.002 147 T HN 0.439 nan 8.240 nan 0.000 0.532 148 V N 1.465 121.364 119.914 -0.025 0.000 2.343 148 V HA -0.116 4.003 4.120 -0.000 0.000 0.247 148 V C 2.451 178.532 176.094 -0.022 0.000 1.051 148 V CA 2.345 64.633 62.300 -0.020 0.000 1.036 148 V CB -0.998 30.815 31.823 -0.017 0.000 0.654 148 V HN 0.916 nan 8.190 nan 0.000 0.451 149 D N -0.503 119.883 120.400 -0.023 0.000 2.178 149 D HA -0.144 4.496 4.640 -0.000 0.000 0.202 149 D C 2.192 178.477 176.300 -0.025 0.000 0.974 149 D CA 1.002 54.988 54.000 -0.023 0.000 0.841 149 D CB -0.089 40.698 40.800 -0.021 0.000 0.953 149 D HN 0.530 nan 8.370 nan 0.000 0.478 150 E N 0.021 120.204 120.200 -0.029 0.000 2.106 150 E HA -0.079 4.271 4.350 -0.000 0.000 0.192 150 E C 2.239 178.821 176.600 -0.030 0.000 0.984 150 E CA 0.991 57.371 56.400 -0.034 0.000 0.806 150 E CB -0.149 29.524 29.700 -0.046 0.000 0.750 150 E HN 0.331 nan 8.360 nan 0.000 0.458 151 G N 0.760 109.545 108.800 -0.024 0.000 2.414 151 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.215 151 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.215 151 G C 1.738 176.632 174.900 -0.009 0.000 1.188 151 G CA 0.637 45.734 45.100 -0.006 0.000 0.783 151 G HN 0.116 nan 8.290 nan 0.000 0.537 152 V N 1.562 121.465 119.914 -0.017 0.000 2.278 152 V HA -0.238 3.882 4.120 -0.000 0.000 0.251 152 V C 2.628 178.707 176.094 -0.024 0.000 1.062 152 V CA 2.406 64.692 62.300 -0.024 0.000 1.038 152 V CB -0.449 31.357 31.823 -0.028 0.000 0.646 152 V HN 0.286 nan 8.190 nan 0.000 0.447 153 D N -0.498 119.888 120.400 -0.023 0.000 2.097 153 D HA -0.150 4.490 4.640 -0.000 0.000 0.195 153 D C 1.957 178.243 176.300 -0.023 0.000 0.989 153 D CA 1.217 55.203 54.000 -0.023 0.000 0.827 153 D CB -0.389 40.398 40.800 -0.022 0.000 0.966 153 D HN 0.358 nan 8.370 nan 0.000 0.456 154 L N 0.914 122.124 121.223 -0.021 0.000 2.042 154 L HA -0.173 4.167 4.340 -0.000 0.000 0.210 154 L C 2.359 179.209 176.870 -0.032 0.000 1.076 154 L CA 1.509 56.336 54.840 -0.021 0.000 0.749 154 L CB -0.596 41.460 42.059 -0.006 0.000 0.893 154 L HN 0.076 nan 8.230 nan 0.000 0.432 155 V N -3.072 116.822 119.914 -0.033 0.000 2.453 155 V HA -0.156 3.964 4.120 -0.000 0.000 0.247 155 V C 2.423 178.494 176.094 -0.038 0.000 1.048 155 V CA 1.656 63.929 62.300 -0.045 0.000 1.049 155 V CB -0.951 30.847 31.823 -0.041 0.000 0.672 155 V HN 0.403 nan 8.190 nan 0.000 0.457 156 I N 0.025 120.576 120.570 -0.032 0.000 2.264 156 I HA -0.191 3.979 4.170 -0.000 0.000 0.248 156 I C 3.020 179.120 176.117 -0.028 0.000 1.111 156 I CA 1.954 63.236 61.300 -0.029 0.000 1.382 156 I CB -0.382 37.602 38.000 -0.026 0.000 1.060 156 I HN 0.224 nan 8.210 nan 0.000 0.418 157 R N 0.595 121.079 120.500 -0.027 0.000 2.062 157 R HA -0.135 4.205 4.340 -0.000 0.000 0.231 157 R C 2.482 178.767 176.300 -0.025 0.000 1.136 157 R CA 1.462 57.547 56.100 -0.024 0.000 0.948 157 R CB -0.392 29.894 30.300 -0.022 0.000 0.845 157 R HN 0.349 nan 8.270 nan 0.000 0.430 158 A N 1.492 124.294 122.820 -0.031 0.000 1.869 158 A HA -0.238 4.082 4.320 -0.000 0.000 0.218 158 A C 2.146 179.721 177.584 -0.015 0.000 1.203 158 A CA 1.885 53.904 52.037 -0.031 0.000 0.638 158 A CB -0.834 18.125 19.000 -0.068 0.000 0.831 158 A HN 0.344 nan 8.150 nan 0.000 0.450 159 I N -0.586 119.970 120.570 -0.023 0.000 2.286 159 I HA -0.197 3.973 4.170 -0.000 0.000 0.248 159 I C 2.551 178.655 176.117 -0.022 0.000 1.115 159 I CA 1.489 62.780 61.300 -0.015 0.000 1.392 159 I CB -0.393 37.596 38.000 -0.019 0.000 1.065 159 I HN 0.251 nan 8.210 nan 0.000 0.418 160 S N 0.526 116.209 115.700 -0.028 0.000 2.423 160 S HA -0.063 4.407 4.470 -0.000 0.000 0.231 160 S C 2.166 176.735 174.600 -0.051 0.000 1.014 160 S CA 1.129 59.307 58.200 -0.036 0.000 0.965 160 S CB -0.103 63.079 63.200 -0.031 0.000 0.785 160 S HN 0.528 nan 8.310 nan 0.000 0.495 161 A N 1.679 124.472 122.820 -0.045 0.000 1.854 161 A HA 0.191 4.511 4.320 -0.000 0.000 0.214 161 A C 2.380 179.880 177.584 -0.140 0.000 1.192 161 A CA 1.537 53.535 52.037 -0.066 0.000 0.611 161 A CB -1.269 17.725 19.000 -0.011 0.000 0.832 161 A HN 0.497 nan 8.150 nan 0.000 0.442 162 A N -0.067 122.711 122.820 -0.071 0.000 1.917 162 A HA -0.240 4.080 4.320 -0.000 0.000 0.219 162 A C 2.089 179.566 177.584 -0.178 0.000 1.182 162 A CA 2.115 54.098 52.037 -0.091 0.000 0.633 162 A CB -0.544 18.517 19.000 0.102 0.000 0.819 162 A HN 0.560 nan 8.150 nan 0.000 0.448 163 K N -0.741 119.597 120.400 -0.104 0.000 2.103 163 K HA -0.158 4.162 4.320 -0.000 0.000 0.207 163 K C 2.200 178.722 176.600 -0.130 0.000 1.048 163 K CA 1.487 57.720 56.287 -0.089 0.000 0.930 163 K CB -0.112 32.354 32.500 -0.056 0.000 0.716 163 K HN 0.512 nan 8.250 nan 0.000 0.444 164 Q N -0.153 119.546 119.800 -0.169 0.000 2.311 164 Q HA -0.024 4.316 4.340 -0.000 0.000 0.203 164 Q C 1.005 176.869 176.000 -0.227 0.000 0.954 164 Q CA 0.847 56.553 55.803 -0.162 0.000 0.885 164 Q CB 0.496 29.154 28.738 -0.133 0.000 0.963 164 Q HN 0.190 nan 8.270 nan 0.000 0.471 165 R N 0.391 120.643 120.500 -0.412 0.000 2.600 165 R HA 0.191 4.531 4.340 -0.000 0.000 0.392 165 R C -0.705 175.308 176.300 -0.477 0.000 1.032 165 R CA -0.001 55.782 56.100 -0.529 0.000 1.139 165 R CB 0.705 30.433 30.300 -0.955 0.000 1.400 165 R HN 0.001 nan 8.270 nan 0.000 0.566 166 D N 0.111 120.354 120.400 -0.262 0.000 2.479 166 D HA 0.063 4.702 4.640 -0.000 0.000 0.246 166 D C 0.780 177.070 176.300 -0.017 0.000 1.336 166 D CA -0.214 53.759 54.000 -0.045 0.000 0.967 166 D CB 1.386 42.221 40.800 0.059 0.000 1.275 166 D HN -0.037 nan 8.370 nan 0.000 0.577 167 S N 1.960 117.665 115.700 0.008 0.000 2.515 167 S HA -0.004 4.466 4.470 -0.000 0.000 0.231 167 S C 1.769 176.382 174.600 0.022 0.000 0.987 167 S CA 0.512 58.717 58.200 0.009 0.000 0.936 167 S CB 0.108 63.318 63.200 0.018 0.000 0.766 167 S HN 0.410 nan 8.310 nan 0.000 0.528 168 A N 0.776 123.618 122.820 0.037 0.000 2.169 168 A HA 0.413 4.733 4.320 -0.000 0.000 0.212 168 A C 1.063 178.667 177.584 0.033 0.000 1.153 168 A CA 0.049 52.109 52.037 0.040 0.000 0.756 168 A CB -0.105 18.928 19.000 0.056 0.000 0.813 168 A HN 0.433 nan 8.150 nan 0.000 0.471 169 S N -1.345 114.370 115.700 0.025 0.000 2.537 169 S HA 0.742 5.212 4.470 -0.000 0.000 0.301 169 S C 0.096 174.696 174.600 -0.001 0.000 1.092 169 S CA 0.011 58.221 58.200 0.017 0.000 1.048 169 S CB 1.810 65.024 63.200 0.022 0.000 1.053 169 S HN 1.040 nan 8.310 nan 0.000 0.501 170 G N -0.169 108.630 108.800 -0.001 0.000 2.320 170 G HA2 0.618 4.578 3.960 -0.000 0.000 0.296 170 G HA3 0.618 4.578 3.960 -0.000 0.000 0.296 170 G C -0.357 174.540 174.900 -0.006 0.000 1.306 170 G CA 0.364 45.459 45.100 -0.008 0.000 0.836 170 G HN 1.483 nan 8.290 nan 0.000 0.517 171 G N -1.333 107.463 108.800 -0.008 0.000 2.685 171 G HA2 0.360 4.320 3.960 -0.000 0.000 0.387 171 G HA3 0.360 4.320 3.960 -0.000 0.000 0.387 171 G C -0.008 174.885 174.900 -0.012 0.000 1.324 171 G CA 0.442 45.538 45.100 -0.007 0.000 0.878 171 G HN 2.060 nan 8.290 nan 0.000 0.527 172 M N 0.161 119.753 119.600 -0.014 0.000 2.238 172 M HA 0.587 5.067 4.480 -0.000 0.000 0.347 172 M C 0.608 176.894 176.300 -0.022 0.000 1.173 172 M CA -0.235 55.055 55.300 -0.018 0.000 1.147 172 M CB 0.142 32.731 32.600 -0.018 0.000 1.547 172 M HN 0.436 nan 8.290 nan 0.000 0.455 173 I N 4.389 124.944 120.570 -0.024 0.000 2.416 173 I HA 0.136 4.306 4.170 -0.000 0.000 0.288 173 I C -0.368 175.730 176.117 -0.032 0.000 1.051 173 I CA -0.397 60.887 61.300 -0.027 0.000 1.375 173 I CB 0.465 38.449 38.000 -0.026 0.000 1.407 173 I HN 0.561 nan 8.210 nan 0.000 0.516 174 D N 6.017 126.395 120.400 -0.038 0.000 2.210 174 D HA 0.494 5.134 4.640 -0.000 0.000 0.249 174 D C -0.479 175.795 176.300 -0.045 0.000 1.078 174 D CA -0.013 53.960 54.000 -0.044 0.000 0.875 174 D CB 1.971 42.736 40.800 -0.058 0.000 1.175 174 D HN 0.055 nan 8.370 nan 0.000 0.440 175 V N 0.516 120.399 119.914 -0.052 0.000 2.876 175 V HA 0.875 4.995 4.120 -0.000 0.000 0.312 175 V C -0.460 175.570 176.094 -0.107 0.000 1.085 175 V CA -0.962 61.299 62.300 -0.066 0.000 0.945 175 V CB 1.952 33.740 31.823 -0.058 0.000 1.017 175 V HN 0.682 nan 8.190 nan 0.000 0.428 176 A N 2.691 125.419 122.820 -0.154 0.000 2.422 176 A HA 0.897 5.217 4.320 -0.000 0.000 0.302 176 A C -1.330 176.096 177.584 -0.264 0.000 1.041 176 A CA -0.563 51.284 52.037 -0.317 0.000 0.708 176 A CB 1.999 20.658 19.000 -0.567 0.000 1.257 176 A HN 0.746 nan 8.150 nan 0.000 0.414 177 V N 3.056 122.811 119.914 -0.265 0.000 2.448 177 V HA 0.455 4.575 4.120 -0.000 0.000 0.295 177 V C -0.468 175.534 176.094 -0.153 0.000 1.025 177 V CA -0.185 62.024 62.300 -0.152 0.000 0.859 177 V CB 1.374 33.143 31.823 -0.090 0.000 0.988 177 V HN 0.717 nan 8.190 nan 0.000 0.431 178 I N 5.045 125.577 120.570 -0.064 0.000 2.359 178 I HA 0.463 4.633 4.170 -0.000 0.000 0.284 178 I C 0.280 176.441 176.117 0.073 0.000 1.018 178 I CA -0.093 61.230 61.300 0.037 0.000 1.173 178 I CB 1.665 39.733 38.000 0.114 0.000 1.326 178 I HN 0.733 nan 8.210 nan 0.000 0.462 179 T N 1.172 115.782 114.554 0.093 0.000 2.932 179 T HA 0.422 4.772 4.350 -0.000 0.000 0.289 179 T C 0.710 175.451 174.700 0.069 0.000 1.039 179 T CA -0.885 61.251 62.100 0.059 0.000 1.024 179 T CB 2.575 71.465 68.868 0.036 0.000 1.090 179 T HN 0.479 nan 8.240 nan 0.000 0.496 180 R N 0.945 121.421 120.500 -0.041 0.000 2.096 180 R HA 0.009 4.349 4.340 -0.000 0.000 0.235 180 R C 2.196 178.476 176.300 -0.033 0.000 1.127 180 R CA 1.713 57.713 56.100 -0.166 0.000 0.968 180 R CB -0.403 29.803 30.300 -0.156 0.000 0.861 180 R HN 0.779 nan 8.270 nan 0.000 0.440 181 K N -0.122 120.289 120.400 0.019 0.000 1.967 181 K HA -0.106 4.214 4.320 -0.000 0.000 0.212 181 K C 0.722 177.381 176.600 0.098 0.000 1.044 181 K CA 2.000 58.316 56.287 0.048 0.000 0.942 181 K CB -0.027 32.490 32.500 0.028 0.000 0.726 181 K HN 0.244 nan 8.250 nan 0.000 0.440 182 D N -0.180 120.279 120.400 0.099 0.000 2.349 182 D HA 0.104 4.744 4.640 -0.000 0.000 0.214 182 D C 0.924 177.316 176.300 0.153 0.000 1.063 182 D CA 0.704 54.766 54.000 0.103 0.000 0.847 182 D CB 0.728 41.564 40.800 0.060 0.000 0.933 182 D HN 0.520 nan 8.370 nan 0.000 0.513 183 G N 1.661 110.620 108.800 0.264 0.000 2.562 183 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.250 183 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.250 183 G C -0.520 174.520 174.900 0.233 0.000 1.269 183 G CA -0.457 44.845 45.100 0.338 0.000 0.919 183 G HN 0.328 nan 8.290 nan 0.000 0.574 184 Y N 1.063 121.403 120.300 0.067 0.000 2.637 184 Y HA 0.458 5.008 4.550 -0.000 0.000 0.350 184 Y C 0.670 176.585 175.900 0.024 0.000 1.069 184 Y CA -0.004 58.122 58.100 0.043 0.000 1.397 184 Y CB 0.291 38.755 38.460 0.006 0.000 1.163 184 Y HN 0.539 nan 8.280 nan 0.000 0.527 185 V N 6.573 126.404 119.914 -0.139 0.000 2.417 185 V HA 0.278 4.398 4.120 -0.000 0.000 0.291 185 V C -0.324 175.630 176.094 -0.233 0.000 1.024 185 V CA -1.143 61.109 62.300 -0.080 0.000 0.861 185 V CB 1.545 33.343 31.823 -0.042 0.000 0.985 185 V HN 0.640 nan 8.190 nan 0.000 0.436 186 Q N 3.784 123.536 119.800 -0.079 0.000 2.322 186 Q HA 0.462 4.802 4.340 -0.000 0.000 0.256 186 Q C -0.727 175.243 176.000 -0.050 0.000 0.960 186 Q CA -0.509 55.248 55.803 -0.076 0.000 0.934 186 Q CB 1.041 29.817 28.738 0.064 0.000 1.200 186 Q HN 0.699 nan 8.270 nan 0.000 0.435 187 L N 6.977 128.158 121.223 -0.071 0.000 2.540 187 L HA 0.133 4.473 4.340 -0.000 0.000 0.276 187 L C -1.773 175.079 176.870 -0.030 0.000 1.212 187 L CA -1.342 53.471 54.840 -0.046 0.000 0.893 187 L CB -0.130 41.900 42.059 -0.050 0.000 1.138 187 L HN 0.482 nan 8.230 nan 0.000 0.491 188 P HA 0.090 nan 4.420 nan 0.000 0.275 188 P C 0.481 177.771 177.300 -0.017 0.000 1.228 188 P CA -0.391 62.700 63.100 -0.015 0.000 0.786 188 P CB 0.985 32.679 31.700 -0.010 0.000 0.927 189 T N 2.000 116.545 114.554 -0.016 0.000 2.570 189 T HA -0.254 4.096 4.350 -0.000 0.000 0.266 189 T C 1.280 175.971 174.700 -0.015 0.000 1.071 189 T CA 2.611 64.701 62.100 -0.017 0.000 1.172 189 T CB -1.150 67.710 68.868 -0.015 0.000 0.864 189 T HN 0.687 nan 8.240 nan 0.000 0.421 190 D N 0.838 121.230 120.400 -0.012 0.000 2.228 190 D HA -0.202 4.437 4.640 -0.000 0.000 0.203 190 D C 1.983 178.275 176.300 -0.012 0.000 0.988 190 D CA 1.411 55.404 54.000 -0.011 0.000 0.864 190 D CB -0.529 40.266 40.800 -0.009 0.000 0.928 190 D HN 0.552 nan 8.370 nan 0.000 0.469 191 Q N -0.249 119.543 119.800 -0.014 0.000 2.187 191 Q HA -0.033 4.307 4.340 -0.000 0.000 0.199 191 Q C 2.058 178.047 176.000 -0.018 0.000 0.957 191 Q CA 0.726 56.520 55.803 -0.015 0.000 0.857 191 Q CB -0.014 28.714 28.738 -0.017 0.000 0.929 191 Q HN 0.450 nan 8.270 nan 0.000 0.453 192 I N 0.505 121.063 120.570 -0.020 0.000 2.193 192 I HA -0.212 3.958 4.170 -0.000 0.000 0.240 192 I C 2.115 178.221 176.117 -0.019 0.000 1.084 192 I CA 1.143 62.430 61.300 -0.022 0.000 1.365 192 I CB -0.202 37.783 38.000 -0.024 0.000 1.064 192 I HN 0.225 nan 8.210 nan 0.000 0.410 193 E N 0.399 120.589 120.200 -0.017 0.000 2.097 193 E HA -0.289 4.060 4.350 -0.000 0.000 0.196 193 E C 2.249 178.840 176.600 -0.014 0.000 1.000 193 E CA 1.810 58.201 56.400 -0.015 0.000 0.804 193 E CB -0.148 29.544 29.700 -0.013 0.000 0.740 193 E HN 0.383 nan 8.360 nan 0.000 0.454 194 S N 0.391 116.083 115.700 -0.014 0.000 2.370 194 S HA -0.190 4.279 4.470 -0.000 0.000 0.226 194 S C 1.863 176.455 174.600 -0.014 0.000 1.033 194 S CA 1.163 59.355 58.200 -0.013 0.000 1.011 194 S CB -0.055 63.138 63.200 -0.012 0.000 0.852 194 S HN 0.178 nan 8.310 nan 0.000 0.457 195 R N -0.113 120.377 120.500 -0.016 0.000 2.200 195 R HA 0.242 4.582 4.340 -0.000 0.000 0.208 195 R C 2.250 178.540 176.300 -0.017 0.000 1.033 195 R CA 0.959 57.049 56.100 -0.017 0.000 1.000 195 R CB -0.309 29.980 30.300 -0.019 0.000 0.906 195 R HN 0.490 nan 8.270 nan 0.000 0.462 196 I N 0.333 120.892 120.570 -0.017 0.000 2.252 196 I HA -0.267 3.903 4.170 -0.000 0.000 0.245 196 I C 2.679 178.787 176.117 -0.015 0.000 1.102 196 I CA 1.202 62.492 61.300 -0.017 0.000 1.385 196 I CB -0.197 37.793 38.000 -0.017 0.000 1.064 196 I HN 0.121 nan 8.210 nan 0.000 0.414 197 R N 0.980 121.471 120.500 -0.014 0.000 2.073 197 R HA -0.190 4.150 4.340 -0.000 0.000 0.234 197 R C 2.302 178.595 176.300 -0.012 0.000 1.134 197 R CA 1.557 57.650 56.100 -0.012 0.000 0.952 197 R CB -0.054 30.240 30.300 -0.011 0.000 0.850 197 R HN 0.169 nan 8.270 nan 0.000 0.433 198 K N 0.037 120.430 120.400 -0.012 0.000 2.211 198 K HA -0.046 4.274 4.320 -0.000 0.000 0.203 198 K C 1.735 178.327 176.600 -0.012 0.000 1.050 198 K CA 0.808 57.087 56.287 -0.012 0.000 0.945 198 K CB 0.152 32.645 32.500 -0.012 0.000 0.732 198 K HN 0.163 nan 8.250 nan 0.000 0.451 199 L N -0.490 120.725 121.223 -0.014 0.000 2.509 199 L HA 0.140 4.480 4.340 -0.000 0.000 0.222 199 L C 0.480 177.342 176.870 -0.013 0.000 1.123 199 L CA 0.201 55.033 54.840 -0.014 0.000 0.856 199 L CB 0.277 42.326 42.059 -0.016 0.000 0.985 199 L HN 0.288 nan 8.230 nan 0.000 0.456 200 G N 1.026 109.818 108.800 -0.013 0.000 2.636 200 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.261 200 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.261 200 G C -0.708 174.184 174.900 -0.014 0.000 1.018 200 G CA -0.133 44.959 45.100 -0.012 0.000 1.308 200 G HN 0.142 nan 8.290 nan 0.000 0.514 201 L N 0.137 121.351 121.223 -0.015 0.000 2.459 201 L HA 0.768 5.108 4.340 -0.000 0.000 0.238 201 L C 0.937 177.796 176.870 -0.018 0.000 1.152 201 L CA -1.259 53.570 54.840 -0.018 0.000 1.091 201 L CB 1.235 43.282 42.059 -0.020 0.000 1.596 201 L HN 0.360 nan 8.230 nan 0.000 0.422 202 I N -1.224 119.334 120.570 -0.020 0.000 4.587 202 I HA 0.248 4.418 4.170 -0.000 0.000 0.181 202 I C -0.094 176.012 176.117 -0.019 0.000 0.749 202 I CA -1.010 60.279 61.300 -0.019 0.000 1.896 202 I CB 0.560 38.548 38.000 -0.021 0.000 1.139 202 I HN 0.288 nan 8.210 nan 0.000 0.374 203 L N 0.000 121.211 121.223 -0.020 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 -0.017 0.000 0.813 203 L CB 0.000 42.048 42.059 -0.019 0.000 0.961 203 L HN 0.000 nan 8.230 nan 0.000 0.502