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 3jrm_1_N 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 0.000 174.745 174.700 0.075 0.000 1.109 1 T CA 0.000 62.139 62.100 0.064 0.000 1.349 1 T CB 0.000 68.905 68.868 0.061 0.000 0.612 2 T N 2.411 117.003 114.554 0.063 0.000 2.937 2 T HA 0.722 5.072 4.350 -0.000 0.000 0.297 2 T C -0.245 174.481 174.700 0.042 0.000 0.991 2 T CA -0.782 61.357 62.100 0.064 0.000 0.990 2 T CB 1.477 70.385 68.868 0.066 0.000 0.991 2 T HN 0.867 nan 8.240 nan 0.000 0.440 3 T N -0.184 114.395 114.554 0.042 0.000 2.908 3 T HA 0.863 5.213 4.350 -0.000 0.000 0.290 3 T C -0.903 173.801 174.700 0.007 0.000 1.034 3 T CA -0.887 61.231 62.100 0.029 0.000 1.010 3 T CB 1.972 70.869 68.868 0.048 0.000 1.068 3 T HN 0.538 nan 8.240 nan 0.000 0.481 4 V N 0.645 120.555 119.914 -0.006 0.000 2.932 4 V HA 0.891 5.011 4.120 -0.000 0.000 0.307 4 V C -0.502 175.584 176.094 -0.013 0.000 1.147 4 V CA -0.004 62.273 62.300 -0.039 0.000 0.951 4 V CB 1.931 33.705 31.823 -0.081 0.000 1.031 4 V HN 1.501 nan 8.190 nan 0.000 0.426 5 G N 5.889 114.685 108.800 -0.007 0.000 2.666 5 G HA2 0.720 4.680 3.960 -0.000 0.000 0.303 5 G HA3 0.720 4.680 3.960 -0.000 0.000 0.303 5 G C -1.140 173.774 174.900 0.024 0.000 1.412 5 G CA -0.428 44.685 45.100 0.022 0.000 0.979 5 G HN 1.355 nan 8.290 nan 0.000 0.507 6 I N -0.231 120.361 120.570 0.037 0.000 2.846 6 I HA 0.911 5.081 4.170 -0.000 0.000 0.307 6 I C -0.129 176.046 176.117 0.098 0.000 1.053 6 I CA -0.995 60.350 61.300 0.075 0.000 1.050 6 I CB 2.811 40.877 38.000 0.109 0.000 1.239 6 I HN 0.477 nan 8.210 nan 0.000 0.439 7 T N 2.615 117.250 114.554 0.135 0.000 2.856 7 T HA 0.768 5.118 4.350 -0.000 0.000 0.283 7 T C -0.471 174.330 174.700 0.168 0.000 1.008 7 T CA -0.647 61.518 62.100 0.108 0.000 0.997 7 T CB 1.751 70.647 68.868 0.046 0.000 0.992 7 T HN 0.654 nan 8.240 nan 0.000 0.454 8 L N 1.160 122.434 121.223 0.085 0.000 2.216 8 L HA 0.563 4.903 4.340 -0.000 0.000 0.260 8 L C 1.774 178.652 176.870 0.013 0.000 1.036 8 L CA -1.378 53.492 54.840 0.050 0.000 0.914 8 L CB 1.095 43.165 42.059 0.018 0.000 1.501 8 L HN 0.620 nan 8.230 nan 0.000 0.485 9 K N -0.014 120.382 120.400 -0.007 0.000 2.057 9 K HA -0.093 4.227 4.320 -0.000 0.000 0.207 9 K C -0.146 176.438 176.600 -0.026 0.000 1.049 9 K CA 1.420 57.696 56.287 -0.018 0.000 0.931 9 K CB 0.085 32.572 32.500 -0.021 0.000 0.714 9 K HN 0.470 nan 8.250 nan 0.000 0.440 10 D N -0.992 119.395 120.400 -0.021 0.000 2.740 10 D HA 0.266 4.906 4.640 -0.000 0.000 0.301 10 D C -1.006 175.287 176.300 -0.013 0.000 1.408 10 D CA 0.089 54.075 54.000 -0.024 0.000 0.808 10 D CB 1.219 42.006 40.800 -0.021 0.000 1.128 10 D HN 0.116 nan 8.370 nan 0.000 0.465 11 A N -0.235 122.582 122.820 -0.006 0.000 2.609 11 A HA 0.714 5.034 4.320 -0.000 0.000 0.291 11 A C -1.324 176.271 177.584 0.019 0.000 1.096 11 A CA -0.556 51.486 52.037 0.009 0.000 0.684 11 A CB 1.811 20.814 19.000 0.005 0.000 1.282 11 A HN -0.069 nan 8.150 nan 0.000 0.412 12 V N 1.127 121.059 119.914 0.029 0.000 2.638 12 V HA 0.537 4.657 4.120 -0.000 0.000 0.306 12 V C -0.903 175.201 176.094 0.016 0.000 1.052 12 V CA -0.184 62.140 62.300 0.040 0.000 0.885 12 V CB 1.585 33.449 31.823 0.069 0.000 0.999 12 V HN 0.703 nan 8.190 nan 0.000 0.424 13 I N 5.145 125.726 120.570 0.017 0.000 2.433 13 I HA 0.594 4.764 4.170 -0.000 0.000 0.292 13 I C -0.281 175.835 176.117 -0.002 0.000 1.001 13 I CA -0.239 61.054 61.300 -0.011 0.000 1.119 13 I CB 1.825 39.820 38.000 -0.008 0.000 1.289 13 I HN 0.420 nan 8.210 nan 0.000 0.438 14 M N 5.335 124.922 119.600 -0.022 0.000 2.393 14 M HA 0.822 5.302 4.480 -0.000 0.000 0.299 14 M C -0.869 175.421 176.300 -0.018 0.000 1.103 14 M CA -0.527 54.774 55.300 0.001 0.000 0.910 14 M CB 2.477 35.102 32.600 0.041 0.000 1.659 14 M HN 0.680 nan 8.290 nan 0.000 0.445 15 A N 1.366 124.180 122.820 -0.010 0.000 2.587 15 A HA 0.986 5.306 4.320 -0.000 0.000 0.293 15 A C -0.661 176.918 177.584 -0.008 0.000 1.087 15 A CA -0.566 51.460 52.037 -0.019 0.000 0.692 15 A CB 1.967 20.950 19.000 -0.028 0.000 1.291 15 A HN 0.832 nan 8.150 nan 0.000 0.407 16 T N -1.600 112.946 114.554 -0.014 0.000 2.812 16 T HA 0.768 5.118 4.350 -0.000 0.000 0.294 16 T C -0.513 174.181 174.700 -0.011 0.000 1.159 16 T CA -0.268 61.828 62.100 -0.006 0.000 1.008 16 T CB 1.522 70.386 68.868 -0.007 0.000 1.289 16 T HN 1.039 nan 8.240 nan 0.000 0.514 17 E N 0.209 120.408 120.200 -0.002 0.000 2.469 17 E HA 0.651 5.001 4.350 -0.000 0.000 0.246 17 E C 0.174 176.773 176.600 -0.003 0.000 0.969 17 E CA -1.109 55.288 56.400 -0.004 0.000 0.881 17 E CB 0.848 30.551 29.700 0.004 0.000 1.320 17 E HN 0.559 nan 8.360 nan 0.000 0.421 18 R N -0.598 119.903 120.500 0.001 0.000 2.572 18 R HA 0.257 4.597 4.340 -0.000 0.000 0.370 18 R C -0.062 176.252 176.300 0.022 0.000 1.005 18 R CA -0.364 55.737 56.100 0.002 0.000 1.146 18 R CB 0.568 30.863 30.300 -0.009 0.000 1.390 18 R HN 0.418 nan 8.270 nan 0.000 0.553 19 R N 1.408 121.925 120.500 0.029 0.000 2.438 19 R HA 0.270 4.610 4.340 -0.000 0.000 0.287 19 R C -0.770 175.560 176.300 0.050 0.000 1.077 19 R CA -0.016 56.108 56.100 0.041 0.000 1.034 19 R CB 0.923 31.244 30.300 0.035 0.000 0.993 19 R HN -0.204 nan 8.270 nan 0.000 0.459 20 V N 4.379 124.333 119.914 0.066 0.000 2.407 20 V HA 0.313 4.433 4.120 -0.000 0.000 0.291 20 V C -0.253 175.859 176.094 0.030 0.000 1.018 20 V CA -0.751 61.591 62.300 0.070 0.000 0.842 20 V CB 1.568 33.469 31.823 0.131 0.000 0.996 20 V HN 1.007 nan 8.190 nan 0.000 0.426 21 T N 2.064 116.629 114.554 0.019 0.000 2.912 21 T HA 0.682 5.032 4.350 -0.000 0.000 0.288 21 T C -0.340 174.350 174.700 -0.018 0.000 1.030 21 T CA -0.689 61.408 62.100 -0.004 0.000 1.020 21 T CB 2.110 71.001 68.868 0.039 0.000 1.056 21 T HN 0.547 nan 8.240 nan 0.000 0.480 22 M N 2.824 122.396 119.600 -0.048 0.000 2.131 22 M HA 0.350 4.830 4.480 -0.000 0.000 0.345 22 M C -0.170 176.173 176.300 0.071 0.000 1.060 22 M CA 0.154 55.448 55.300 -0.009 0.000 1.011 22 M CB -0.536 32.023 32.600 -0.068 0.000 1.328 22 M HN 1.110 nan 8.290 nan 0.000 0.396 23 E N 2.138 122.377 120.200 0.065 0.000 2.973 23 E HA -0.347 4.003 4.350 -0.000 0.000 0.318 23 E C 0.265 176.920 176.600 0.092 0.000 1.406 23 E CA 2.564 59.011 56.400 0.078 0.000 1.522 23 E CB -0.664 29.089 29.700 0.087 0.000 1.856 23 E HN 0.986 nan 8.360 nan 0.000 0.541 24 N N 0.140 118.904 118.700 0.106 0.000 2.463 24 N HA -0.002 4.738 4.740 -0.000 0.000 0.181 24 N C 0.364 175.973 175.510 0.166 0.000 1.078 24 N CA 0.399 53.509 53.050 0.101 0.000 0.902 24 N CB 0.059 38.584 38.487 0.064 0.000 0.970 24 N HN 0.132 nan 8.380 nan 0.000 0.451 25 F N 2.556 122.504 119.950 -0.003 0.000 2.404 25 F HA 0.377 4.904 4.527 -0.000 0.000 0.359 25 F C -0.253 175.534 175.800 -0.022 0.000 1.134 25 F CA -2.408 55.583 58.000 -0.015 0.000 1.160 25 F CB -0.139 38.850 39.000 -0.019 0.000 1.186 25 F HN -0.067 nan 8.300 nan 0.000 0.526 26 I N 8.475 129.255 120.570 0.350 0.000 2.453 26 I HA -0.050 4.120 4.170 -0.000 0.000 0.300 26 I C 1.505 177.595 176.117 -0.045 0.000 1.159 26 I CA 0.255 61.620 61.300 0.109 0.000 1.379 26 I CB 0.309 38.370 38.000 0.102 0.000 1.460 26 I HN 0.665 nan 8.210 nan 0.000 0.601 27 M N 4.167 123.552 119.600 -0.357 0.000 2.334 27 M HA 0.029 4.509 4.480 -0.000 0.000 0.266 27 M C 0.224 176.085 176.300 -0.731 0.000 1.082 27 M CA 1.163 56.046 55.300 -0.694 0.000 1.141 27 M CB 0.133 32.205 32.600 -0.881 0.000 1.380 27 M HN 0.513 nan 8.290 nan 0.000 0.440 28 H N -0.230 118.791 119.070 -0.082 0.000 2.782 28 H HA 0.268 4.824 4.556 -0.000 0.000 0.347 28 H C -0.241 175.077 175.328 -0.017 0.000 1.038 28 H CA -0.351 55.674 56.048 -0.039 0.000 1.255 28 H CB 1.260 30.998 29.762 -0.040 0.000 1.623 28 H HN 0.050 nan 8.280 nan 0.000 0.525 29 K N 0.951 121.411 120.400 0.100 0.000 2.356 29 K HA 0.107 4.427 4.320 -0.000 0.000 0.195 29 K C 0.098 176.728 176.600 0.050 0.000 1.037 29 K CA 0.374 56.697 56.287 0.060 0.000 1.014 29 K CB 0.616 33.141 32.500 0.041 0.000 0.815 29 K HN 0.301 nan 8.250 nan 0.000 0.507 30 N N 1.329 120.063 118.700 0.057 0.000 2.723 30 N HA 0.115 4.855 4.740 -0.000 0.000 0.290 30 N C -0.537 174.972 175.510 -0.002 0.000 1.882 30 N CA -0.110 52.951 53.050 0.019 0.000 0.851 30 N CB 1.518 40.010 38.487 0.009 0.000 1.234 30 N HN 0.100 nan 8.380 nan 0.000 0.491 31 G N 0.246 109.047 108.800 0.001 0.000 2.562 31 G HA2 0.248 4.208 3.960 -0.000 0.000 0.275 31 G HA3 0.248 4.208 3.960 -0.000 0.000 0.275 31 G C -0.213 174.662 174.900 -0.042 0.000 1.196 31 G CA -0.258 44.826 45.100 -0.027 0.000 0.908 31 G HN 0.117 nan 8.290 nan 0.000 0.524 32 K N -0.035 120.334 120.400 -0.052 0.000 2.274 32 K HA 0.354 4.674 4.320 -0.000 0.000 0.262 32 K C 0.080 176.584 176.600 -0.159 0.000 0.961 32 K CA -0.560 55.622 56.287 -0.176 0.000 0.833 32 K CB 0.991 33.321 32.500 -0.284 0.000 1.102 32 K HN 0.448 nan 8.250 nan 0.000 0.436 33 K N 3.056 123.334 120.400 -0.203 0.000 2.438 33 K HA 0.138 4.458 4.320 -0.000 0.000 0.206 33 K C -0.520 176.045 176.600 -0.059 0.000 1.081 33 K CA -0.305 55.971 56.287 -0.018 0.000 1.053 33 K CB 0.605 33.124 32.500 0.031 0.000 0.908 33 K HN 0.257 nan 8.250 nan 0.000 0.556 34 L N 0.766 121.771 121.223 -0.364 0.000 2.381 34 L HA 0.545 4.885 4.340 -0.000 0.000 0.274 34 L C -1.687 174.929 176.870 -0.424 0.000 0.988 34 L CA -0.523 54.209 54.840 -0.180 0.000 0.824 34 L CB 0.895 42.912 42.059 -0.071 0.000 1.263 34 L HN -0.117 nan 8.230 nan 0.000 0.410 35 F N 2.550 122.540 119.950 0.066 0.000 2.569 35 F HA 0.459 4.986 4.527 -0.000 0.000 0.312 35 F C -0.127 175.591 175.800 -0.136 0.000 1.109 35 F CA -0.564 57.424 58.000 -0.020 0.000 0.919 35 F CB 1.958 40.929 39.000 -0.049 0.000 1.211 35 F HN 0.465 nan 8.300 nan 0.000 0.446 36 Q N 3.609 123.250 119.800 -0.264 0.000 2.304 36 Q HA 0.406 4.746 4.340 -0.000 0.000 0.260 36 Q C 0.328 176.182 176.000 -0.244 0.000 0.965 36 Q CA -0.042 55.344 55.803 -0.695 0.000 0.898 36 Q CB 0.897 28.955 28.738 -1.133 0.000 1.196 36 Q HN 0.868 nan 8.270 nan 0.000 0.402 37 I N -0.665 119.801 120.570 -0.173 0.000 4.240 37 I HA 0.541 4.711 4.170 -0.000 0.000 0.331 37 I C -0.311 175.757 176.117 -0.081 0.000 1.381 37 I CA -0.329 60.915 61.300 -0.092 0.000 1.136 37 I CB 0.814 38.782 38.000 -0.053 0.000 1.137 37 I HN 0.385 nan 8.210 nan 0.000 0.411 38 D N -0.142 120.199 120.400 -0.098 0.000 2.779 38 D HA 0.247 4.887 4.640 -0.000 0.000 0.331 38 D C 0.661 176.895 176.300 -0.110 0.000 1.331 38 D CA 0.050 54.010 54.000 -0.066 0.000 0.866 38 D CB 1.677 42.473 40.800 -0.006 0.000 1.409 38 D HN -0.125 nan 8.370 nan 0.000 0.486 39 T N -0.308 114.164 114.554 -0.136 0.000 2.708 39 T HA -0.131 4.219 4.350 -0.000 0.000 0.266 39 T C 0.829 175.233 174.700 -0.493 0.000 1.037 39 T CA 1.535 63.412 62.100 -0.371 0.000 1.146 39 T CB -0.271 68.283 68.868 -0.522 0.000 0.865 39 T HN 0.376 nan 8.240 nan 0.000 0.435 40 Y N 1.274 121.627 120.300 0.089 0.000 2.736 40 Y HA 0.428 4.978 4.550 -0.000 0.000 0.293 40 Y C 0.151 176.136 175.900 0.143 0.000 1.062 40 Y CA -0.758 57.418 58.100 0.127 0.000 1.247 40 Y CB 0.121 38.642 38.460 0.100 0.000 1.200 40 Y HN -0.015 nan 8.280 nan 0.000 0.552 41 T N -0.092 114.581 114.554 0.198 0.000 2.921 41 T HA 0.720 5.070 4.350 -0.000 0.000 0.297 41 T C 0.120 174.911 174.700 0.151 0.000 1.013 41 T CA -0.839 61.365 62.100 0.174 0.000 0.990 41 T CB 1.885 70.811 68.868 0.096 0.000 1.023 41 T HN 0.385 nan 8.240 nan 0.000 0.447 42 G N 1.510 110.449 108.800 0.232 0.000 2.533 42 G HA2 0.758 4.718 3.960 -0.000 0.000 0.304 42 G HA3 0.758 4.718 3.960 -0.000 0.000 0.304 42 G C -1.489 173.525 174.900 0.189 0.000 1.263 42 G CA -0.738 44.520 45.100 0.263 0.000 0.964 42 G HN 0.697 nan 8.290 nan 0.000 0.479 43 M N 1.608 121.322 119.600 0.190 0.000 2.326 43 M HA 0.509 4.989 4.480 -0.000 0.000 0.292 43 M C -0.320 176.108 176.300 0.214 0.000 1.081 43 M CA -0.639 54.758 55.300 0.161 0.000 0.919 43 M CB 2.403 35.062 32.600 0.099 0.000 1.634 43 M HN 0.705 nan 8.290 nan 0.000 0.451 44 T N 2.844 117.496 114.554 0.162 0.000 2.888 44 T HA 0.790 5.140 4.350 -0.000 0.000 0.284 44 T C -0.432 174.352 174.700 0.140 0.000 1.017 44 T CA -0.808 61.388 62.100 0.159 0.000 1.022 44 T CB 1.159 70.090 68.868 0.106 0.000 1.013 44 T HN 0.664 nan 8.240 nan 0.000 0.465 45 I N -0.161 120.503 120.570 0.158 0.000 2.569 45 I HA 0.927 5.097 4.170 -0.000 0.000 0.296 45 I C -0.500 175.673 176.117 0.093 0.000 1.028 45 I CA -1.446 59.922 61.300 0.114 0.000 1.082 45 I CB 1.749 39.823 38.000 0.123 0.000 1.264 45 I HN 0.964 nan 8.210 nan 0.000 0.429 46 A N 3.671 126.533 122.820 0.070 0.000 2.515 46 A HA 1.032 5.352 4.320 -0.000 0.000 0.296 46 A C 0.063 177.679 177.584 0.054 0.000 1.094 46 A CA -0.166 51.909 52.037 0.064 0.000 0.718 46 A CB 1.147 20.186 19.000 0.065 0.000 1.307 46 A HN 2.021 nan 8.150 nan 0.000 0.408 47 G N -0.913 107.918 108.800 0.052 0.000 2.451 47 G HA2 0.288 4.248 3.960 -0.000 0.000 0.208 47 G HA3 0.288 4.248 3.960 -0.000 0.000 0.208 47 G C -0.578 174.348 174.900 0.042 0.000 1.248 47 G CA -0.190 44.938 45.100 0.047 0.000 0.989 47 G HN 1.966 nan 8.290 nan 0.000 0.559 48 L N 1.021 122.268 121.223 0.040 0.000 2.477 48 L HA 0.431 4.771 4.340 -0.000 0.000 0.272 48 L C 1.899 178.787 176.870 0.029 0.000 1.157 48 L CA 0.607 55.467 54.840 0.034 0.000 0.889 48 L CB 1.176 43.255 42.059 0.032 0.000 1.158 48 L HN 0.707 nan 8.230 nan 0.000 0.473 49 V N 5.366 125.295 119.914 0.024 0.000 2.255 49 V HA -0.250 3.870 4.120 -0.000 0.000 0.247 49 V C 2.187 178.280 176.094 -0.001 0.000 1.051 49 V CA 2.282 64.593 62.300 0.018 0.000 1.018 49 V CB -1.423 30.411 31.823 0.019 0.000 0.641 49 V HN 1.073 nan 8.190 nan 0.000 0.445 50 G N -0.243 108.556 108.800 -0.002 0.000 2.491 50 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.218 50 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.218 50 G C 1.248 176.139 174.900 -0.015 0.000 1.180 50 G CA 1.268 46.359 45.100 -0.015 0.000 0.774 50 G HN 0.511 nan 8.290 nan 0.000 0.562 51 D N 0.961 121.376 120.400 0.026 0.000 2.104 51 D HA -0.070 4.570 4.640 -0.000 0.000 0.194 51 D C 2.850 179.152 176.300 0.004 0.000 0.994 51 D CA 1.397 55.458 54.000 0.102 0.000 0.830 51 D CB -0.642 40.263 40.800 0.176 0.000 0.959 51 D HN 0.311 nan 8.370 nan 0.000 0.452 52 A N 0.794 123.598 122.820 -0.026 0.000 1.883 52 A HA -0.260 4.060 4.320 -0.000 0.000 0.217 52 A C 2.141 179.616 177.584 -0.181 0.000 1.186 52 A CA 1.731 53.717 52.037 -0.085 0.000 0.624 52 A CB -0.699 18.287 19.000 -0.024 0.000 0.822 52 A HN 0.255 nan 8.150 nan 0.000 0.444 53 Q N -0.619 119.086 119.800 -0.157 0.000 2.079 53 Q HA -0.097 4.243 4.340 -0.000 0.000 0.200 53 Q C 2.181 178.013 176.000 -0.280 0.000 0.974 53 Q CA 1.481 57.151 55.803 -0.222 0.000 0.840 53 Q CB -0.367 28.295 28.738 -0.128 0.000 0.898 53 Q HN 0.494 nan 8.270 nan 0.000 0.430 54 V N 1.407 121.160 119.914 -0.269 0.000 2.287 54 V HA -0.287 3.833 4.120 -0.000 0.000 0.248 54 V C 2.235 177.937 176.094 -0.653 0.000 1.053 54 V CA 1.670 63.706 62.300 -0.440 0.000 1.027 54 V CB -0.540 31.053 31.823 -0.383 0.000 0.646 54 V HN 0.369 nan 8.190 nan 0.000 0.447 55 L N -0.592 120.311 121.223 -0.533 0.000 2.083 55 L HA -0.162 4.178 4.340 -0.000 0.000 0.209 55 L C 2.473 179.142 176.870 -0.335 0.000 1.083 55 L CA 1.100 55.648 54.840 -0.486 0.000 0.752 55 L CB -0.601 41.188 42.059 -0.450 0.000 0.899 55 L HN 0.221 nan 8.230 nan 0.000 0.433 56 V N -0.081 119.608 119.914 -0.374 0.000 2.287 56 V HA -0.308 3.812 4.120 -0.000 0.000 0.248 56 V C 2.630 178.551 176.094 -0.289 0.000 1.053 56 V CA 1.822 63.872 62.300 -0.416 0.000 1.027 56 V CB -0.615 30.724 31.823 -0.806 0.000 0.646 56 V HN 0.439 nan 8.190 nan 0.000 0.447 57 R N -1.234 119.109 120.500 -0.263 0.000 2.081 57 R HA -0.149 4.191 4.340 -0.000 0.000 0.235 57 R C 2.355 178.677 176.300 0.038 0.000 1.131 57 R CA 1.953 57.981 56.100 -0.120 0.000 0.960 57 R CB -0.561 29.677 30.300 -0.102 0.000 0.856 57 R HN 0.577 nan 8.270 nan 0.000 0.436 58 Y N 0.125 120.350 120.300 -0.125 0.000 2.128 58 Y HA -0.281 4.269 4.550 -0.000 0.000 0.284 58 Y C 2.665 178.502 175.900 -0.106 0.000 1.154 58 Y CA 0.333 58.370 58.100 -0.104 0.000 1.149 58 Y CB -0.110 38.280 38.460 -0.117 0.000 0.976 58 Y HN 0.029 nan 8.280 nan 0.000 0.505 59 M N 0.411 120.032 119.600 0.036 0.000 2.117 59 M HA -0.197 4.283 4.480 -0.000 0.000 0.262 59 M C 1.913 178.193 176.300 -0.034 0.000 1.065 59 M CA 1.519 56.802 55.300 -0.028 0.000 1.114 59 M CB -1.024 31.533 32.600 -0.073 0.000 1.361 59 M HN 0.173 nan 8.290 nan 0.000 0.408 60 K N 0.083 120.455 120.400 -0.046 0.000 2.044 60 K HA -0.150 4.170 4.320 -0.000 0.000 0.210 60 K C 2.102 178.693 176.600 -0.016 0.000 1.049 60 K CA 1.774 58.037 56.287 -0.040 0.000 0.927 60 K CB -0.321 32.149 32.500 -0.050 0.000 0.713 60 K HN 0.322 nan 8.250 nan 0.000 0.443 61 A N 1.419 124.240 122.820 0.001 0.000 1.858 61 A HA -0.195 4.125 4.320 -0.000 0.000 0.216 61 A C 2.124 179.708 177.584 0.002 0.000 1.190 61 A CA 1.482 53.522 52.037 0.005 0.000 0.617 61 A CB -0.409 18.601 19.000 0.015 0.000 0.827 61 A HN 0.185 nan 8.150 nan 0.000 0.443 62 E N 0.062 120.259 120.200 -0.004 0.000 2.150 62 E HA -0.093 4.257 4.350 -0.000 0.000 0.193 62 E C 1.985 178.601 176.600 0.026 0.000 0.985 62 E CA 0.840 57.238 56.400 -0.003 0.000 0.814 62 E CB -0.246 29.437 29.700 -0.029 0.000 0.752 62 E HN 0.653 nan 8.360 nan 0.000 0.466 63 L N -0.031 121.194 121.223 0.003 0.000 2.131 63 L HA -0.047 4.293 4.340 -0.000 0.000 0.206 63 L C 2.581 179.489 176.870 0.063 0.000 1.087 63 L CA 0.888 55.736 54.840 0.014 0.000 0.767 63 L CB -0.400 41.640 42.059 -0.031 0.000 0.917 63 L HN 0.144 nan 8.230 nan 0.000 0.441 64 E N 0.710 120.930 120.200 0.032 0.000 2.058 64 E HA -0.284 4.066 4.350 -0.000 0.000 0.194 64 E C 2.229 178.858 176.600 0.048 0.000 0.997 64 E CA 1.296 57.714 56.400 0.031 0.000 0.801 64 E CB 0.010 29.715 29.700 0.008 0.000 0.746 64 E HN 0.214 nan 8.360 nan 0.000 0.450 65 L N 0.363 121.615 121.223 0.048 0.000 2.012 65 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 65 L C 2.217 179.129 176.870 0.069 0.000 1.073 65 L CA 1.995 56.860 54.840 0.042 0.000 0.748 65 L CB -1.049 41.028 42.059 0.030 0.000 0.891 65 L HN 0.297 nan 8.230 nan 0.000 0.431 66 Y N 0.362 120.649 120.300 -0.021 0.000 2.114 66 Y HA -0.339 4.211 4.550 -0.000 0.000 0.282 66 Y C 2.959 178.854 175.900 -0.008 0.000 1.165 66 Y CA 2.467 60.557 58.100 -0.017 0.000 1.148 66 Y CB -0.213 38.235 38.460 -0.019 0.000 0.972 66 Y HN 0.235 nan 8.280 nan 0.000 0.504 67 R N 0.037 120.656 120.500 0.197 0.000 2.081 67 R HA -0.160 4.180 4.340 -0.000 0.000 0.235 67 R C 2.120 178.435 176.300 0.025 0.000 1.131 67 R CA 1.858 58.032 56.100 0.124 0.000 0.960 67 R CB -0.431 29.937 30.300 0.112 0.000 0.856 67 R HN 0.462 nan 8.270 nan 0.000 0.436 68 L N 0.225 121.454 121.223 0.010 0.000 2.093 68 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 68 L C 2.528 179.369 176.870 -0.047 0.000 1.085 68 L CA 1.366 56.198 54.840 -0.013 0.000 0.755 68 L CB -0.385 41.669 42.059 -0.008 0.000 0.904 68 L HN 0.310 nan 8.230 nan 0.000 0.435 69 Q N -0.401 119.348 119.800 -0.084 0.000 2.123 69 Q HA -0.139 4.201 4.340 -0.000 0.000 0.199 69 Q C 2.130 178.026 176.000 -0.172 0.000 0.966 69 Q CA 1.168 56.894 55.803 -0.129 0.000 0.845 69 Q CB 0.117 28.756 28.738 -0.165 0.000 0.907 69 Q HN 0.265 nan 8.270 nan 0.000 0.439 70 R N -0.319 120.041 120.500 -0.233 0.000 2.282 70 R HA 0.178 4.517 4.340 -0.000 0.000 0.195 70 R C 0.110 176.354 176.300 -0.092 0.000 0.909 70 R CA 0.179 56.143 56.100 -0.225 0.000 1.039 70 R CB 0.421 30.483 30.300 -0.398 0.000 1.015 70 R HN 0.089 nan 8.270 nan 0.000 0.513 71 R N -1.170 119.300 120.500 -0.049 0.000 3.953 71 R HA -0.148 4.192 4.340 -0.000 0.000 0.340 71 R C -0.474 175.843 176.300 0.029 0.000 1.195 71 R CA 1.015 57.113 56.100 -0.003 0.000 0.929 71 R CB -2.718 27.577 30.300 -0.007 0.000 1.402 71 R HN 0.230 nan 8.270 nan 0.000 0.540 72 V N -3.025 116.919 119.914 0.049 0.000 3.007 72 V HA 0.535 4.655 4.120 -0.000 0.000 0.311 72 V C -0.022 176.179 176.094 0.178 0.000 1.120 72 V CA -1.263 61.099 62.300 0.103 0.000 0.980 72 V CB 2.280 34.160 31.823 0.095 0.000 1.033 72 V HN 0.188 nan 8.190 nan 0.000 0.429 73 N N 2.527 121.336 118.700 0.182 0.000 2.479 73 N HA 0.345 5.085 4.740 -0.000 0.000 0.257 73 N C -0.056 175.567 175.510 0.189 0.000 1.232 73 N CA -0.189 52.977 53.050 0.193 0.000 0.920 73 N CB 0.627 39.233 38.487 0.198 0.000 1.105 73 N HN 0.917 nan 8.380 nan 0.000 0.444 74 M N 2.571 122.217 119.600 0.076 0.000 2.269 74 M HA 0.105 4.585 4.480 -0.000 0.000 0.350 74 M C -2.166 174.078 176.300 -0.093 0.000 1.429 74 M CA -1.075 54.093 55.300 -0.220 0.000 1.063 74 M CB 0.499 32.750 32.600 -0.582 0.000 1.841 74 M HN 0.312 nan 8.290 nan 0.000 0.455 75 P HA -0.079 nan 4.420 nan 0.000 0.266 75 P C 0.551 177.785 177.300 -0.111 0.000 1.193 75 P CA -0.177 62.893 63.100 -0.050 0.000 0.770 75 P CB 0.348 32.016 31.700 -0.054 0.000 0.836 76 I N 2.050 122.585 120.570 -0.058 0.000 2.226 76 I HA -0.184 3.986 4.170 -0.000 0.000 0.245 76 I C 2.035 177.949 176.117 -0.337 0.000 1.100 76 I CA 1.666 62.924 61.300 -0.071 0.000 1.374 76 I CB -1.320 36.772 38.000 0.153 0.000 1.057 76 I HN 0.557 nan 8.210 nan 0.000 0.413 77 E N 1.068 121.032 120.200 -0.394 0.000 2.160 77 E HA -0.195 4.155 4.350 -0.000 0.000 0.195 77 E C 2.272 178.584 176.600 -0.481 0.000 0.991 77 E CA 1.272 57.289 56.400 -0.638 0.000 0.810 77 E CB 0.107 29.652 29.700 -0.258 0.000 0.742 77 E HN 0.455 nan 8.360 nan 0.000 0.466 78 A N 0.201 122.833 122.820 -0.314 0.000 1.930 78 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 78 A C 2.350 179.753 177.584 -0.302 0.000 1.175 78 A CA 1.251 53.126 52.037 -0.270 0.000 0.627 78 A CB -0.489 18.360 19.000 -0.252 0.000 0.815 78 A HN 0.211 nan 8.150 nan 0.000 0.443 79 V N -0.065 119.661 119.914 -0.313 0.000 2.343 79 V HA -0.246 3.873 4.120 -0.000 0.000 0.247 79 V C 3.044 178.972 176.094 -0.278 0.000 1.051 79 V CA 1.926 64.068 62.300 -0.264 0.000 1.036 79 V CB -1.259 30.444 31.823 -0.199 0.000 0.654 79 V HN 0.602 nan 8.190 nan 0.000 0.451 80 A N -0.202 122.360 122.820 -0.430 0.000 1.933 80 A HA -0.212 4.107 4.320 -0.000 0.000 0.218 80 A C 2.391 179.794 177.584 -0.302 0.000 1.175 80 A CA 2.452 54.220 52.037 -0.447 0.000 0.628 80 A CB -0.924 17.486 19.000 -0.983 0.000 0.814 80 A HN 0.507 nan 8.150 nan 0.000 0.444 81 T N 0.018 114.391 114.554 -0.301 0.000 2.821 81 T HA -0.095 4.255 4.350 -0.000 0.000 0.267 81 T C 1.813 176.432 174.700 -0.135 0.000 1.046 81 T CA 1.353 63.343 62.100 -0.183 0.000 1.139 81 T CB -0.321 68.449 68.868 -0.162 0.000 0.871 81 T HN 0.306 nan 8.240 nan 0.000 0.454 82 L N 1.033 122.165 121.223 -0.151 0.000 1.994 82 L HA 0.029 4.369 4.340 -0.000 0.000 0.208 82 L C 2.178 178.992 176.870 -0.093 0.000 1.071 82 L CA 1.636 56.407 54.840 -0.115 0.000 0.745 82 L CB -0.738 41.240 42.059 -0.134 0.000 0.892 82 L HN 0.220 nan 8.230 nan 0.000 0.431 83 L N -1.390 119.767 121.223 -0.110 0.000 2.083 83 L HA -0.225 4.115 4.340 -0.000 0.000 0.209 83 L C 2.680 179.512 176.870 -0.063 0.000 1.083 83 L CA 1.412 56.197 54.840 -0.091 0.000 0.752 83 L CB -0.670 41.330 42.059 -0.099 0.000 0.899 83 L HN 0.326 nan 8.230 nan 0.000 0.433 84 S N -0.022 115.637 115.700 -0.067 0.000 2.359 84 S HA -0.217 4.253 4.470 -0.000 0.000 0.222 84 S C 1.843 176.426 174.600 -0.027 0.000 1.038 84 S CA 1.773 59.948 58.200 -0.043 0.000 1.051 84 S CB -0.230 62.939 63.200 -0.053 0.000 0.944 84 S HN 0.461 nan 8.310 nan 0.000 0.433 85 N N 0.813 119.493 118.700 -0.033 0.000 2.104 85 N HA -0.061 4.679 4.740 -0.000 0.000 0.190 85 N C 1.827 177.339 175.510 0.004 0.000 1.024 85 N CA 1.377 54.417 53.050 -0.017 0.000 0.853 85 N CB -0.444 38.029 38.487 -0.023 0.000 1.008 85 N HN 0.473 nan 8.380 nan 0.000 0.424 86 M N -0.008 119.596 119.600 0.006 0.000 2.086 86 M HA -0.123 4.357 4.480 -0.000 0.000 0.261 86 M C 1.669 178.037 176.300 0.114 0.000 1.067 86 M CA 1.216 56.547 55.300 0.052 0.000 1.116 86 M CB -0.164 32.452 32.600 0.026 0.000 1.348 86 M HN 0.024 nan 8.290 nan 0.000 0.407 87 L N 0.237 121.509 121.223 0.082 0.000 2.109 87 L HA -0.113 4.226 4.340 -0.000 0.000 0.207 87 L C 2.189 179.102 176.870 0.071 0.000 1.086 87 L CA 1.543 56.467 54.840 0.139 0.000 0.760 87 L CB -1.237 40.867 42.059 0.076 0.000 0.910 87 L HN 0.411 nan 8.230 nan 0.000 0.437 88 N N -0.356 118.356 118.700 0.020 0.000 2.188 88 N HA -0.215 4.525 4.740 -0.000 0.000 0.184 88 N C 1.833 177.329 175.510 -0.023 0.000 1.018 88 N CA 0.960 53.996 53.050 -0.023 0.000 0.858 88 N CB 0.175 38.646 38.487 -0.027 0.000 0.989 88 N HN 0.415 nan 8.380 nan 0.000 0.426 89 Q N 0.044 119.852 119.800 0.012 0.000 2.152 89 Q HA -0.127 4.213 4.340 -0.000 0.000 0.206 89 Q C 1.376 177.385 176.000 0.016 0.000 0.985 89 Q CA 1.629 57.444 55.803 0.020 0.000 0.863 89 Q CB 0.147 28.909 28.738 0.039 0.000 0.904 89 Q HN 0.401 nan 8.270 nan 0.000 0.422 90 V N -1.819 118.106 119.914 0.020 0.000 2.982 90 V HA 0.160 4.280 4.120 -0.000 0.000 0.368 90 V C 1.131 177.190 176.094 -0.058 0.000 1.350 90 V CA -0.056 62.237 62.300 -0.011 0.000 1.251 90 V CB -0.088 31.712 31.823 -0.038 0.000 1.284 90 V HN 0.254 nan 8.190 nan 0.000 0.533 91 K N -0.014 120.308 120.400 -0.131 0.000 2.152 91 K HA -0.175 4.145 4.320 -0.000 0.000 0.206 91 K C 1.476 177.907 176.600 -0.281 0.000 1.048 91 K CA 2.025 58.166 56.287 -0.245 0.000 0.933 91 K CB -0.572 31.693 32.500 -0.393 0.000 0.721 91 K HN 0.570 nan 8.250 nan 0.000 0.447 92 Y N 0.278 120.573 120.300 -0.009 0.000 2.544 92 Y HA 0.196 4.746 4.550 -0.000 0.000 0.286 92 Y C 1.120 177.002 175.900 -0.029 0.000 1.141 92 Y CA 0.028 58.119 58.100 -0.014 0.000 1.299 92 Y CB 0.405 38.858 38.460 -0.011 0.000 1.030 92 Y HN -0.031 nan 8.280 nan 0.000 0.543 93 M N 1.461 121.089 119.600 0.046 0.000 3.287 93 M HA 0.241 4.721 4.480 -0.000 0.000 0.336 93 M C -2.717 173.517 176.300 -0.110 0.000 1.573 93 M CA -1.582 53.706 55.300 -0.020 0.000 0.609 93 M CB 1.131 33.715 32.600 -0.027 0.000 1.421 93 M HN -0.186 nan 8.290 nan 0.000 0.476 94 P HA 0.104 nan 4.420 nan 0.000 0.276 94 P C -1.186 176.031 177.300 -0.138 0.000 1.252 94 P CA -0.077 62.968 63.100 -0.091 0.000 0.802 94 P CB 0.526 32.211 31.700 -0.026 0.000 1.035 95 Y N 0.570 120.862 120.300 -0.013 0.000 2.587 95 Y HA 0.139 4.689 4.550 -0.000 0.000 0.344 95 Y C 1.529 177.420 175.900 -0.016 0.000 1.061 95 Y CA 0.114 58.203 58.100 -0.020 0.000 1.370 95 Y CB -0.048 38.396 38.460 -0.027 0.000 1.163 95 Y HN 0.112 nan 8.280 nan 0.000 0.527 96 M N 6.157 125.821 119.600 0.106 0.000 3.422 96 M HA 0.254 4.734 4.480 -0.000 0.000 0.248 96 M C -0.837 175.504 176.300 0.069 0.000 1.433 96 M CA -0.238 55.102 55.300 0.066 0.000 1.592 96 M CB -0.423 32.200 32.600 0.038 0.000 1.078 96 M HN 0.477 nan 8.290 nan 0.000 0.578 97 V N -1.031 118.927 119.914 0.074 0.000 3.159 97 V HA 0.608 4.728 4.120 -0.000 0.000 0.308 97 V C -1.166 174.956 176.094 0.046 0.000 1.190 97 V CA -0.948 61.385 62.300 0.055 0.000 1.037 97 V CB 2.347 34.195 31.823 0.042 0.000 1.060 97 V HN 0.506 nan 8.190 nan 0.000 0.437 98 Q N 1.677 121.504 119.800 0.045 0.000 2.330 98 Q HA 0.732 5.072 4.340 -0.000 0.000 0.269 98 Q C -1.570 174.459 176.000 0.047 0.000 1.022 98 Q CA -0.561 55.270 55.803 0.048 0.000 0.796 98 Q CB 2.513 31.285 28.738 0.057 0.000 1.271 98 Q HN 0.749 nan 8.270 nan 0.000 0.450 99 L N 3.268 124.517 121.223 0.044 0.000 2.346 99 L HA 0.582 4.922 4.340 -0.000 0.000 0.276 99 L C -0.760 176.153 176.870 0.071 0.000 1.006 99 L CA -0.762 54.105 54.840 0.045 0.000 0.817 99 L CB 1.462 43.529 42.059 0.013 0.000 1.272 99 L HN 0.390 nan 8.230 nan 0.000 0.421 100 L N 3.482 124.755 121.223 0.085 0.000 2.307 100 L HA 0.608 4.948 4.340 -0.000 0.000 0.284 100 L C -0.722 176.218 176.870 0.116 0.000 1.023 100 L CA -0.814 54.090 54.840 0.106 0.000 0.810 100 L CB 2.201 44.318 42.059 0.097 0.000 1.231 100 L HN 0.281 nan 8.230 nan 0.000 0.423 101 V N 2.145 122.148 119.914 0.149 0.000 2.444 101 V HA 0.719 4.839 4.120 -0.000 0.000 0.294 101 V C 0.267 176.490 176.094 0.216 0.000 1.022 101 V CA -0.407 61.984 62.300 0.152 0.000 0.850 101 V CB 1.685 33.568 31.823 0.100 0.000 0.992 101 V HN 0.890 nan 8.190 nan 0.000 0.426 102 G N 2.293 111.209 108.800 0.193 0.000 2.571 102 G HA2 0.869 4.829 3.960 -0.000 0.000 0.304 102 G HA3 0.869 4.829 3.960 -0.000 0.000 0.304 102 G C -0.417 174.612 174.900 0.216 0.000 1.314 102 G CA -0.181 45.043 45.100 0.207 0.000 0.975 102 G HN 1.175 nan 8.290 nan 0.000 0.485 103 G N -0.438 108.501 108.800 0.230 0.000 2.430 103 G HA2 0.471 4.431 3.960 -0.000 0.000 0.300 103 G HA3 0.471 4.431 3.960 -0.000 0.000 0.300 103 G C -1.734 173.293 174.900 0.212 0.000 1.330 103 G CA -0.753 44.486 45.100 0.231 0.000 0.813 103 G HN 0.631 nan 8.290 nan 0.000 0.487 104 I N 1.833 122.521 120.570 0.197 0.000 2.406 104 I HA 0.403 4.573 4.170 -0.000 0.000 0.290 104 I C -0.258 175.905 176.117 0.076 0.000 0.999 104 I CA -0.555 60.802 61.300 0.096 0.000 1.124 104 I CB 1.244 39.239 38.000 -0.009 0.000 1.289 104 I HN 0.832 nan 8.210 nan 0.000 0.441 105 D N 3.105 123.571 120.400 0.110 0.000 3.435 105 D HA 0.051 4.691 4.640 -0.000 0.000 0.209 105 D C 1.404 177.711 176.300 0.012 0.000 1.157 105 D CA 0.434 54.473 54.000 0.064 0.000 1.322 105 D CB -0.424 40.452 40.800 0.127 0.000 0.924 105 D HN 0.453 nan 8.370 nan 0.000 0.180 106 T N -2.474 112.116 114.554 0.060 0.000 3.072 106 T HA 0.454 4.804 4.350 -0.000 0.000 0.266 106 T C 0.711 175.412 174.700 0.002 0.000 1.127 106 T CA 0.438 62.553 62.100 0.025 0.000 1.107 106 T CB -0.345 68.551 68.868 0.047 0.000 0.910 106 T HN 0.609 nan 8.240 nan 0.000 0.513 107 A N 1.104 123.920 122.820 -0.008 0.000 2.602 107 A HA 0.771 5.091 4.320 -0.000 0.000 0.290 107 A C -3.210 174.190 177.584 -0.306 0.000 1.114 107 A CA -2.037 49.907 52.037 -0.155 0.000 0.683 107 A CB 0.955 19.838 19.000 -0.195 0.000 1.281 107 A HN 0.116 nan 8.150 nan 0.000 0.416 108 P HA 0.540 nan 4.420 nan 0.000 0.277 108 P C -1.153 175.840 177.300 -0.512 0.000 1.240 108 P CA 0.226 63.175 63.100 -0.251 0.000 0.798 108 P CB 0.529 32.158 31.700 -0.118 0.000 0.979 109 H N -0.744 118.363 119.070 0.063 0.000 3.046 109 H HA 0.441 4.997 4.556 -0.000 0.000 0.363 109 H C -1.257 174.100 175.328 0.049 0.000 1.203 109 H CA -0.612 55.458 56.048 0.036 0.000 1.169 109 H CB 1.802 31.672 29.762 0.179 0.000 1.851 109 H HN 0.070 nan 8.280 nan 0.000 0.546 110 V N 3.366 123.306 119.914 0.043 0.000 2.638 110 V HA 0.376 4.495 4.120 -0.000 0.000 0.306 110 V C -0.952 175.057 176.094 -0.143 0.000 1.052 110 V CA -0.576 61.751 62.300 0.044 0.000 0.885 110 V CB 1.726 33.558 31.823 0.016 0.000 0.999 110 V HN 0.485 nan 8.190 nan 0.000 0.424 111 F N 2.052 122.034 119.950 0.054 0.000 2.532 111 F HA 0.647 5.174 4.527 -0.000 0.000 0.321 111 F C 0.401 176.219 175.800 0.029 0.000 1.089 111 F CA -0.438 57.579 58.000 0.029 0.000 0.926 111 F CB 2.350 41.355 39.000 0.008 0.000 1.168 111 F HN 0.392 nan 8.300 nan 0.000 0.459 112 S N 3.505 119.322 115.700 0.195 0.000 2.498 112 S HA 0.787 5.257 4.470 -0.000 0.000 0.317 112 S C -0.988 173.685 174.600 0.123 0.000 1.090 112 S CA -0.385 57.895 58.200 0.133 0.000 1.089 112 S CB 0.141 63.399 63.200 0.096 0.000 0.997 112 S HN 0.417 nan 8.310 nan 0.000 0.470 113 I N 4.458 125.083 120.570 0.092 0.000 2.474 113 I HA 0.439 4.608 4.170 -0.000 0.000 0.294 113 I C -0.111 176.032 176.117 0.043 0.000 1.005 113 I CA -0.636 60.699 61.300 0.059 0.000 1.113 113 I CB 2.026 40.044 38.000 0.029 0.000 1.289 113 I HN 0.669 nan 8.210 nan 0.000 0.436 114 D N 4.394 124.814 120.400 0.033 0.000 2.549 114 D HA 0.513 5.153 4.640 -0.000 0.000 0.270 114 D C 0.819 177.135 176.300 0.026 0.000 1.181 114 D CA -0.690 53.328 54.000 0.029 0.000 1.070 114 D CB 0.904 41.717 40.800 0.022 0.000 1.154 114 D HN 0.475 nan 8.370 nan 0.000 0.602 115 A N -0.759 122.078 122.820 0.028 0.000 2.168 115 A HA 0.279 4.599 4.320 -0.000 0.000 0.215 115 A C 1.759 179.355 177.584 0.019 0.000 1.152 115 A CA 1.295 53.355 52.037 0.038 0.000 0.716 115 A CB -0.901 18.121 19.000 0.038 0.000 0.794 115 A HN 0.643 nan 8.150 nan 0.000 0.465 116 A N -1.990 120.827 122.820 -0.006 0.000 2.387 116 A HA 0.465 4.785 4.320 -0.000 0.000 0.234 116 A C 1.572 179.141 177.584 -0.026 0.000 1.253 116 A CA 0.952 52.966 52.037 -0.038 0.000 0.894 116 A CB -0.609 18.357 19.000 -0.058 0.000 0.963 116 A HN 1.711 nan 8.150 nan 0.000 0.508 117 G N -1.329 107.469 108.800 -0.003 0.000 2.157 117 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.248 117 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.248 117 G C 0.678 175.576 174.900 -0.003 0.000 0.979 117 G CA 0.101 45.198 45.100 -0.004 0.000 0.650 117 G HN 1.427 nan 8.290 nan 0.000 0.529 118 G N 0.066 108.868 108.800 0.003 0.000 2.361 118 G HA2 0.530 4.490 3.960 -0.000 0.000 0.260 118 G HA3 0.530 4.490 3.960 -0.000 0.000 0.260 118 G C 0.098 175.017 174.900 0.031 0.000 1.261 118 G CA 1.022 46.129 45.100 0.012 0.000 0.897 118 G HN 1.232 nan 8.290 nan 0.000 0.499 119 S N 1.418 117.147 115.700 0.048 0.000 2.519 119 S HA 0.640 5.110 4.470 -0.000 0.000 0.309 119 S C -0.591 174.096 174.600 0.145 0.000 1.100 119 S CA -0.613 57.647 58.200 0.101 0.000 1.059 119 S CB 1.332 64.577 63.200 0.075 0.000 1.008 119 S HN 0.540 nan 8.310 nan 0.000 0.478 120 V N 4.647 124.653 119.914 0.155 0.000 2.638 120 V HA 0.503 4.623 4.120 -0.000 0.000 0.306 120 V C 0.033 176.129 176.094 0.003 0.000 1.052 120 V CA -0.900 61.452 62.300 0.088 0.000 0.885 120 V CB 1.703 33.538 31.823 0.021 0.000 0.999 120 V HN 0.941 nan 8.190 nan 0.000 0.424 121 E N 2.834 122.924 120.200 -0.182 0.000 2.349 121 E HA 0.430 4.780 4.350 -0.000 0.000 0.265 121 E C -1.228 175.185 176.600 -0.312 0.000 1.064 121 E CA -0.235 55.807 56.400 -0.596 0.000 0.886 121 E CB 1.176 30.371 29.700 -0.842 0.000 1.036 121 E HN 0.780 nan 8.360 nan 0.000 0.413 122 D N 1.757 121.974 120.400 -0.305 0.000 2.648 122 D HA 0.076 4.716 4.640 -0.000 0.000 0.244 122 D C 0.768 176.939 176.300 -0.216 0.000 1.244 122 D CA -0.485 53.379 54.000 -0.228 0.000 0.772 122 D CB 1.104 41.787 40.800 -0.196 0.000 1.379 122 D HN 0.528 nan 8.370 nan 0.000 0.428 123 I N -0.605 119.816 120.570 -0.248 0.000 2.546 123 I HA 0.070 4.240 4.170 -0.000 0.000 0.255 123 I C 0.171 176.189 176.117 -0.165 0.000 1.163 123 I CA 0.789 61.981 61.300 -0.180 0.000 1.457 123 I CB -0.223 37.699 38.000 -0.129 0.000 1.092 123 I HN 0.294 nan 8.210 nan 0.000 0.434 124 Y N -0.034 120.120 120.300 -0.244 0.000 2.625 124 Y HA 0.881 5.431 4.550 -0.000 0.000 0.338 124 Y C -0.939 174.862 175.900 -0.164 0.000 1.123 124 Y CA -1.528 56.418 58.100 -0.258 0.000 1.046 124 Y CB 0.704 38.890 38.460 -0.457 0.000 1.299 124 Y HN 0.074 nan 8.280 nan 0.000 0.464 125 A N 1.037 123.905 122.820 0.079 0.000 2.604 125 A HA 0.779 5.099 4.320 -0.000 0.000 0.295 125 A C -1.493 176.046 177.584 -0.074 0.000 1.067 125 A CA -0.265 51.805 52.037 0.054 0.000 0.683 125 A CB 1.597 20.646 19.000 0.081 0.000 1.281 125 A HN 1.153 nan 8.150 nan 0.000 0.407 126 S N -0.458 115.181 115.700 -0.102 0.000 2.569 126 S HA 0.905 5.375 4.470 -0.000 0.000 0.280 126 S C -0.432 174.249 174.600 0.134 0.000 1.111 126 S CA 0.349 58.505 58.200 -0.073 0.000 0.887 126 S CB 1.661 64.686 63.200 -0.292 0.000 1.095 126 S HN 2.000 nan 8.310 nan 0.000 0.476 127 T N -0.055 114.556 114.554 0.096 0.000 2.883 127 T HA 0.896 5.246 4.350 -0.000 0.000 0.296 127 T C 0.268 175.024 174.700 0.093 0.000 1.117 127 T CA 0.025 62.191 62.100 0.109 0.000 1.006 127 T CB 0.832 69.755 68.868 0.091 0.000 1.191 127 T HN 1.992 nan 8.240 nan 0.000 0.508 128 G N 0.853 109.707 108.800 0.089 0.000 2.661 128 G HA2 0.016 3.976 3.960 -0.000 0.000 0.685 128 G HA3 0.016 3.976 3.960 -0.000 0.000 0.685 128 G C 0.711 175.666 174.900 0.091 0.000 1.298 128 G CA 0.407 45.556 45.100 0.083 0.000 0.855 128 G HN 1.928 nan 8.290 nan 0.000 0.560 129 S N -0.990 114.766 115.700 0.092 0.000 2.400 129 S HA 0.023 4.493 4.470 -0.000 0.000 0.232 129 S C 2.367 177.062 174.600 0.159 0.000 1.025 129 S CA 2.112 60.375 58.200 0.105 0.000 0.993 129 S CB -0.308 62.957 63.200 0.107 0.000 0.808 129 S HN 2.176 nan 8.310 nan 0.000 0.478 130 G N 1.271 110.187 108.800 0.192 0.000 2.920 130 G HA2 0.112 4.072 3.960 -0.000 0.000 0.208 130 G HA3 0.112 4.072 3.960 -0.000 0.000 0.208 130 G C 1.430 176.492 174.900 0.269 0.000 1.159 130 G CA 0.495 45.791 45.100 0.326 0.000 0.784 130 G HN 0.700 nan 8.290 nan 0.000 0.535 131 S N 1.412 117.205 115.700 0.154 0.000 2.402 131 S HA -0.021 4.448 4.470 -0.000 0.000 0.229 131 S C 0.034 174.752 174.600 0.197 0.000 1.021 131 S CA 0.884 59.184 58.200 0.167 0.000 0.974 131 S CB -0.847 62.479 63.200 0.211 0.000 0.800 131 S HN 0.264 nan 8.310 nan 0.000 0.484 132 P HA 0.041 nan 4.420 nan 0.000 0.218 132 P C 0.842 178.062 177.300 -0.132 0.000 1.149 132 P CA 0.832 63.859 63.100 -0.122 0.000 0.817 132 P CB -0.213 31.241 31.700 -0.410 0.000 0.785 133 F N -1.026 118.980 119.950 0.094 0.000 2.146 133 F HA -0.121 4.406 4.527 -0.000 0.000 0.298 133 F C 2.345 178.169 175.800 0.040 0.000 1.096 133 F CA 0.915 58.950 58.000 0.057 0.000 1.275 133 F CB -1.764 37.257 39.000 0.034 0.000 1.008 133 F HN -0.278 nan 8.300 nan 0.000 0.480 134 V N -1.016 119.006 119.914 0.181 0.000 2.343 134 V HA -0.325 3.795 4.120 -0.000 0.000 0.247 134 V C 2.086 178.151 176.094 -0.049 0.000 1.051 134 V CA 1.773 64.083 62.300 0.017 0.000 1.036 134 V CB -0.886 30.891 31.823 -0.075 0.000 0.654 134 V HN 0.273 nan 8.190 nan 0.000 0.451 135 Y N 1.316 121.624 120.300 0.012 0.000 2.274 135 Y HA -0.129 4.421 4.550 -0.000 0.000 0.290 135 Y C 2.462 178.369 175.900 0.012 0.000 1.145 135 Y CA 1.524 59.635 58.100 0.019 0.000 1.203 135 Y CB -1.022 37.456 38.460 0.030 0.000 0.984 135 Y HN 0.269 nan 8.280 nan 0.000 0.533 136 G N -0.561 108.333 108.800 0.156 0.000 2.480 136 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.216 136 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.216 136 G C 1.827 176.766 174.900 0.065 0.000 1.200 136 G CA 1.517 46.681 45.100 0.107 0.000 0.782 136 G HN 0.263 nan 8.290 nan 0.000 0.554 137 V N 1.121 121.059 119.914 0.041 0.000 2.287 137 V HA -0.165 3.954 4.120 -0.000 0.000 0.248 137 V C 2.952 179.017 176.094 -0.047 0.000 1.053 137 V CA 1.667 63.968 62.300 0.001 0.000 1.027 137 V CB -0.520 31.298 31.823 -0.009 0.000 0.646 137 V HN 0.342 nan 8.190 nan 0.000 0.447 138 L N -0.659 120.480 121.223 -0.139 0.000 2.056 138 L HA -0.129 4.211 4.340 -0.000 0.000 0.207 138 L C 2.753 179.544 176.870 -0.131 0.000 1.078 138 L CA 1.357 56.012 54.840 -0.309 0.000 0.749 138 L CB -0.730 40.827 42.059 -0.837 0.000 0.901 138 L HN 0.309 nan 8.230 nan 0.000 0.433 139 E N -0.243 119.969 120.200 0.021 0.000 2.085 139 E HA -0.236 4.114 4.350 -0.000 0.000 0.194 139 E C 2.375 179.037 176.600 0.102 0.000 0.994 139 E CA 1.684 58.168 56.400 0.139 0.000 0.801 139 E CB -0.142 29.649 29.700 0.152 0.000 0.743 139 E HN 0.319 nan 8.360 nan 0.000 0.453 140 S N -0.237 115.501 115.700 0.062 0.000 2.395 140 S HA -0.082 4.388 4.470 -0.000 0.000 0.225 140 S C 1.635 176.261 174.600 0.044 0.000 1.027 140 S CA 0.973 59.204 58.200 0.051 0.000 0.965 140 S CB 0.179 63.401 63.200 0.037 0.000 0.812 140 S HN 0.207 nan 8.310 nan 0.000 0.482 141 Q N -1.303 118.517 119.800 0.034 0.000 2.214 141 Q HA 0.231 4.571 4.340 -0.000 0.000 0.229 141 Q C -0.640 175.377 176.000 0.028 0.000 0.835 141 Q CA -0.302 55.512 55.803 0.018 0.000 0.953 141 Q CB 0.650 29.386 28.738 -0.003 0.000 1.131 141 Q HN 0.663 nan 8.270 nan 0.000 0.501 142 Y N 1.148 121.398 120.300 -0.083 0.000 2.377 142 Y HA 0.301 4.851 4.550 -0.000 0.000 0.330 142 Y C -0.497 175.401 175.900 -0.003 0.000 1.108 142 Y CA 0.031 58.082 58.100 -0.082 0.000 1.308 142 Y CB 1.138 39.487 38.460 -0.184 0.000 1.216 142 Y HN -0.224 nan 8.280 nan 0.000 0.518 143 S N 4.179 119.474 115.700 -0.676 0.000 2.500 143 S HA 0.247 4.717 4.470 -0.000 0.000 0.301 143 S C 0.568 174.629 174.600 -0.899 0.000 1.092 143 S CA -0.693 57.166 58.200 -0.569 0.000 1.030 143 S CB 1.371 64.413 63.200 -0.264 0.000 1.031 143 S HN 0.953 nan 8.310 nan 0.000 0.483 144 E N 2.339 122.251 120.200 -0.480 0.000 2.160 144 E HA -0.125 4.225 4.350 -0.000 0.000 0.195 144 E C 0.945 177.443 176.600 -0.169 0.000 0.991 144 E CA 1.168 57.441 56.400 -0.211 0.000 0.810 144 E CB 0.082 29.782 29.700 -0.001 0.000 0.742 144 E HN 0.524 nan 8.360 nan 0.000 0.466 145 K N -0.117 120.184 120.400 -0.165 0.000 2.487 145 K HA 0.099 4.418 4.320 -0.000 0.000 0.192 145 K C 0.291 176.818 176.600 -0.121 0.000 1.027 145 K CA -0.134 56.087 56.287 -0.110 0.000 1.054 145 K CB 0.167 32.619 32.500 -0.080 0.000 0.824 145 K HN 0.107 nan 8.250 nan 0.000 0.510 146 M N 1.396 120.888 119.600 -0.180 0.000 2.250 146 M HA -0.039 4.441 4.480 -0.000 0.000 0.325 146 M C 0.855 177.102 176.300 -0.089 0.000 1.084 146 M CA 0.345 55.559 55.300 -0.144 0.000 1.161 146 M CB 0.638 33.123 32.600 -0.191 0.000 1.481 146 M HN 0.126 nan 8.290 nan 0.000 0.449 147 T N -0.789 113.725 114.554 -0.066 0.000 2.849 147 T HA 0.234 4.583 4.350 -0.000 0.000 0.284 147 T C 1.081 175.758 174.700 -0.038 0.000 1.004 147 T CA -1.126 60.947 62.100 -0.045 0.000 1.021 147 T CB 0.863 69.709 68.868 -0.037 0.000 1.013 147 T HN 0.427 nan 8.240 nan 0.000 0.527 148 V N 1.323 121.220 119.914 -0.028 0.000 2.332 148 V HA -0.171 3.949 4.120 -0.000 0.000 0.248 148 V C 2.554 178.633 176.094 -0.026 0.000 1.055 148 V CA 2.194 64.481 62.300 -0.023 0.000 1.038 148 V CB -0.757 31.055 31.823 -0.019 0.000 0.651 148 V HN 0.909 nan 8.190 nan 0.000 0.450 149 D N -0.448 119.936 120.400 -0.027 0.000 2.144 149 D HA -0.166 4.474 4.640 -0.000 0.000 0.199 149 D C 2.147 178.430 176.300 -0.030 0.000 0.984 149 D CA 1.328 55.312 54.000 -0.027 0.000 0.834 149 D CB -0.005 40.781 40.800 -0.024 0.000 0.955 149 D HN 0.601 nan 8.370 nan 0.000 0.465 150 E N 0.526 120.705 120.200 -0.035 0.000 2.072 150 E HA -0.098 4.252 4.350 -0.000 0.000 0.191 150 E C 2.242 178.818 176.600 -0.039 0.000 0.985 150 E CA 0.832 57.208 56.400 -0.041 0.000 0.801 150 E CB -0.196 29.472 29.700 -0.054 0.000 0.750 150 E HN 0.221 nan 8.360 nan 0.000 0.452 151 G N 1.160 109.939 108.800 -0.035 0.000 2.446 151 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.217 151 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.217 151 G C 1.768 176.658 174.900 -0.017 0.000 1.168 151 G CA 0.958 46.048 45.100 -0.017 0.000 0.771 151 G HN 0.129 nan 8.290 nan 0.000 0.551 152 V N 1.396 121.296 119.914 -0.023 0.000 2.332 152 V HA -0.187 3.933 4.120 -0.000 0.000 0.248 152 V C 2.576 178.654 176.094 -0.027 0.000 1.055 152 V CA 2.260 64.544 62.300 -0.027 0.000 1.038 152 V CB -0.464 31.340 31.823 -0.031 0.000 0.651 152 V HN 0.263 nan 8.190 nan 0.000 0.450 153 D N -0.308 120.076 120.400 -0.027 0.000 2.117 153 D HA -0.133 4.507 4.640 -0.000 0.000 0.197 153 D C 1.935 178.218 176.300 -0.027 0.000 0.987 153 D CA 1.045 55.029 54.000 -0.026 0.000 0.829 153 D CB -0.311 40.473 40.800 -0.026 0.000 0.961 153 D HN 0.352 nan 8.370 nan 0.000 0.460 154 L N 0.888 122.094 121.223 -0.027 0.000 2.017 154 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 154 L C 2.366 179.215 176.870 -0.036 0.000 1.073 154 L CA 1.429 56.251 54.840 -0.029 0.000 0.745 154 L CB -0.667 41.380 42.059 -0.020 0.000 0.894 154 L HN 0.074 nan 8.230 nan 0.000 0.432 155 V N -2.637 117.257 119.914 -0.035 0.000 2.427 155 V HA -0.200 3.920 4.120 -0.000 0.000 0.248 155 V C 2.421 178.494 176.094 -0.036 0.000 1.051 155 V CA 1.821 64.096 62.300 -0.042 0.000 1.048 155 V CB -0.951 30.849 31.823 -0.038 0.000 0.666 155 V HN 0.428 nan 8.190 nan 0.000 0.456 156 I N 0.074 120.626 120.570 -0.031 0.000 2.226 156 I HA -0.181 3.989 4.170 -0.000 0.000 0.245 156 I C 3.124 179.226 176.117 -0.025 0.000 1.100 156 I CA 1.852 63.135 61.300 -0.027 0.000 1.374 156 I CB -0.415 37.570 38.000 -0.025 0.000 1.057 156 I HN 0.227 nan 8.210 nan 0.000 0.413 157 R N 0.705 121.190 120.500 -0.026 0.000 2.070 157 R HA -0.143 4.197 4.340 -0.000 0.000 0.233 157 R C 2.469 178.757 176.300 -0.020 0.000 1.137 157 R CA 1.574 57.661 56.100 -0.023 0.000 0.945 157 R CB -0.653 29.634 30.300 -0.022 0.000 0.845 157 R HN 0.367 nan 8.270 nan 0.000 0.430 158 A N 1.565 124.368 122.820 -0.028 0.000 1.873 158 A HA -0.181 4.139 4.320 -0.000 0.000 0.218 158 A C 2.219 179.799 177.584 -0.007 0.000 1.193 158 A CA 1.500 53.523 52.037 -0.024 0.000 0.629 158 A CB -0.632 18.330 19.000 -0.063 0.000 0.826 158 A HN 0.211 nan 8.150 nan 0.000 0.447 159 I N -0.212 120.349 120.570 -0.016 0.000 2.394 159 I HA -0.199 3.971 4.170 -0.000 0.000 0.251 159 I C 2.578 178.686 176.117 -0.013 0.000 1.136 159 I CA 1.235 62.531 61.300 -0.007 0.000 1.425 159 I CB -0.172 37.820 38.000 -0.012 0.000 1.079 159 I HN 0.232 nan 8.210 nan 0.000 0.425 160 S N 0.727 116.415 115.700 -0.021 0.000 2.368 160 S HA -0.143 4.327 4.470 -0.000 0.000 0.224 160 S C 2.288 176.862 174.600 -0.045 0.000 1.029 160 S CA 1.276 59.458 58.200 -0.030 0.000 0.988 160 S CB -0.307 62.877 63.200 -0.027 0.000 0.838 160 S HN 0.544 nan 8.310 nan 0.000 0.462 161 A N 1.776 124.575 122.820 -0.035 0.000 1.877 161 A HA 0.067 4.387 4.320 -0.000 0.000 0.216 161 A C 2.387 179.899 177.584 -0.120 0.000 1.186 161 A CA 1.791 53.797 52.037 -0.052 0.000 0.620 161 A CB -1.224 17.778 19.000 0.003 0.000 0.822 161 A HN 0.517 nan 8.150 nan 0.000 0.443 162 A N -0.223 122.571 122.820 -0.044 0.000 1.908 162 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 162 A C 2.090 179.589 177.584 -0.141 0.000 1.181 162 A CA 1.964 53.969 52.037 -0.053 0.000 0.627 162 A CB -0.485 18.587 19.000 0.118 0.000 0.818 162 A HN 0.560 nan 8.150 nan 0.000 0.445 163 K N -0.660 119.691 120.400 -0.082 0.000 2.103 163 K HA -0.145 4.175 4.320 -0.000 0.000 0.207 163 K C 2.143 178.672 176.600 -0.118 0.000 1.048 163 K CA 1.365 57.607 56.287 -0.075 0.000 0.930 163 K CB -0.098 32.375 32.500 -0.044 0.000 0.716 163 K HN 0.411 nan 8.250 nan 0.000 0.444 164 Q N -0.032 119.676 119.800 -0.154 0.000 2.297 164 Q HA -0.043 4.297 4.340 -0.000 0.000 0.204 164 Q C 1.289 177.150 176.000 -0.232 0.000 0.962 164 Q CA 1.050 56.758 55.803 -0.158 0.000 0.879 164 Q CB 0.418 29.075 28.738 -0.135 0.000 0.947 164 Q HN 0.202 nan 8.270 nan 0.000 0.462 165 R N -0.277 119.976 120.500 -0.412 0.000 2.531 165 R HA 0.158 4.498 4.340 -0.000 0.000 0.316 165 R C -0.474 175.544 176.300 -0.471 0.000 0.955 165 R CA 0.006 55.764 56.100 -0.570 0.000 1.120 165 R CB 0.817 30.431 30.300 -1.143 0.000 1.361 165 R HN 0.037 nan 8.270 nan 0.000 0.534 166 D N 0.324 120.554 120.400 -0.284 0.000 2.505 166 D HA 0.091 4.731 4.640 -0.000 0.000 0.250 166 D C 0.857 177.153 176.300 -0.007 0.000 1.164 166 D CA -0.237 53.752 54.000 -0.019 0.000 0.870 166 D CB 1.547 42.426 40.800 0.131 0.000 1.160 166 D HN -0.056 nan 8.370 nan 0.000 0.549 167 S N 2.383 118.094 115.700 0.018 0.000 2.489 167 S HA -0.015 4.455 4.470 -0.000 0.000 0.228 167 S C 1.804 176.424 174.600 0.035 0.000 0.995 167 S CA 0.491 58.702 58.200 0.017 0.000 0.934 167 S CB 0.016 63.230 63.200 0.023 0.000 0.771 167 S HN 0.426 nan 8.310 nan 0.000 0.522 168 A N 0.855 123.706 122.820 0.052 0.000 2.206 168 A HA 0.413 4.733 4.320 -0.000 0.000 0.211 168 A C 1.001 178.616 177.584 0.051 0.000 1.158 168 A CA 0.030 52.101 52.037 0.056 0.000 0.761 168 A CB -0.186 18.855 19.000 0.068 0.000 0.801 168 A HN 0.434 nan 8.150 nan 0.000 0.473 169 S N -1.108 114.618 115.700 0.042 0.000 2.501 169 S HA 0.735 5.205 4.470 -0.000 0.000 0.301 169 S C 0.087 174.695 174.600 0.014 0.000 1.096 169 S CA 0.014 58.234 58.200 0.033 0.000 1.063 169 S CB 1.765 64.988 63.200 0.038 0.000 1.042 169 S HN 1.040 nan 8.310 nan 0.000 0.494 170 G N -0.098 108.710 108.800 0.014 0.000 2.328 170 G HA2 0.617 4.577 3.960 -0.000 0.000 0.295 170 G HA3 0.617 4.577 3.960 -0.000 0.000 0.295 170 G C -0.384 174.520 174.900 0.008 0.000 1.413 170 G CA 0.329 45.432 45.100 0.006 0.000 0.817 170 G HN 1.434 nan 8.290 nan 0.000 0.546 171 G N -1.021 107.781 108.800 0.004 0.000 2.610 171 G HA2 0.367 4.327 3.960 -0.000 0.000 0.304 171 G HA3 0.367 4.327 3.960 -0.000 0.000 0.304 171 G C -0.076 174.822 174.900 -0.004 0.000 1.309 171 G CA 0.035 45.138 45.100 0.004 0.000 0.906 171 G HN 1.541 nan 8.290 nan 0.000 0.521 172 M N 0.403 119.999 119.600 -0.007 0.000 2.239 172 M HA 0.405 4.885 4.480 -0.000 0.000 0.348 172 M C 0.939 177.228 176.300 -0.017 0.000 1.239 172 M CA -0.591 54.701 55.300 -0.013 0.000 1.114 172 M CB -0.224 32.367 32.600 -0.014 0.000 1.641 172 M HN 0.412 nan 8.290 nan 0.000 0.453 173 I N 3.283 123.842 120.570 -0.019 0.000 2.519 173 I HA 0.088 4.258 4.170 -0.000 0.000 0.287 173 I C 0.351 176.451 176.117 -0.029 0.000 1.047 173 I CA 0.023 61.309 61.300 -0.023 0.000 1.381 173 I CB 0.643 38.630 38.000 -0.022 0.000 1.417 173 I HN 0.446 nan 8.210 nan 0.000 0.540 174 D N 5.856 126.236 120.400 -0.034 0.000 2.549 174 D HA 0.453 5.093 4.640 -0.000 0.000 0.251 174 D C -1.341 174.932 176.300 -0.046 0.000 1.153 174 D CA -0.177 53.797 54.000 -0.043 0.000 0.861 174 D CB 2.107 42.874 40.800 -0.054 0.000 1.207 174 D HN 0.096 nan 8.370 nan 0.000 0.543 175 V N 1.718 121.600 119.914 -0.053 0.000 2.656 175 V HA 0.819 4.939 4.120 -0.000 0.000 0.307 175 V C -0.158 175.871 176.094 -0.109 0.000 1.051 175 V CA -0.849 61.410 62.300 -0.067 0.000 0.893 175 V CB 1.669 33.457 31.823 -0.058 0.000 0.999 175 V HN 0.684 nan 8.190 nan 0.000 0.426 176 A N 3.805 126.529 122.820 -0.160 0.000 2.355 176 A HA 0.913 5.233 4.320 -0.000 0.000 0.317 176 A C -1.021 176.397 177.584 -0.278 0.000 1.094 176 A CA -0.586 51.248 52.037 -0.338 0.000 0.764 176 A CB 1.797 20.420 19.000 -0.629 0.000 1.230 176 A HN 0.693 nan 8.150 nan 0.000 0.448 177 V N 3.073 122.823 119.914 -0.273 0.000 2.513 177 V HA 0.492 4.612 4.120 -0.000 0.000 0.299 177 V C -0.420 175.578 176.094 -0.160 0.000 1.035 177 V CA -0.254 61.952 62.300 -0.157 0.000 0.889 177 V CB 1.485 33.254 31.823 -0.090 0.000 0.988 177 V HN 0.725 nan 8.190 nan 0.000 0.440 178 I N 4.520 125.054 120.570 -0.060 0.000 2.411 178 I HA 0.545 4.715 4.170 -0.000 0.000 0.284 178 I C 0.010 176.178 176.117 0.083 0.000 1.012 178 I CA -0.175 61.150 61.300 0.041 0.000 1.119 178 I CB 1.985 40.056 38.000 0.118 0.000 1.261 178 I HN 0.768 nan 8.210 nan 0.000 0.448 179 T N 1.025 115.650 114.554 0.119 0.000 2.916 179 T HA 0.439 4.789 4.350 -0.000 0.000 0.292 179 T C 0.614 175.406 174.700 0.153 0.000 1.055 179 T CA -0.870 61.288 62.100 0.096 0.000 1.009 179 T CB 2.609 71.511 68.868 0.056 0.000 1.118 179 T HN 0.518 nan 8.240 nan 0.000 0.497 180 R N 0.975 121.494 120.500 0.032 0.000 2.091 180 R HA -0.021 4.319 4.340 -0.000 0.000 0.238 180 R C 2.272 178.626 176.300 0.091 0.000 1.136 180 R CA 1.695 57.759 56.100 -0.061 0.000 0.959 180 R CB -0.389 29.838 30.300 -0.122 0.000 0.856 180 R HN 0.709 nan 8.270 nan 0.000 0.437 181 K N -0.183 120.261 120.400 0.073 0.000 2.002 181 K HA -0.131 4.189 4.320 -0.000 0.000 0.209 181 K C 0.428 177.093 176.600 0.110 0.000 1.048 181 K CA 1.966 58.299 56.287 0.076 0.000 0.930 181 K CB 0.037 32.563 32.500 0.043 0.000 0.714 181 K HN 0.310 nan 8.250 nan 0.000 0.438 182 D N -0.790 119.679 120.400 0.115 0.000 2.433 182 D HA 0.118 4.758 4.640 -0.000 0.000 0.211 182 D C 0.907 177.281 176.300 0.122 0.000 1.114 182 D CA 0.620 54.678 54.000 0.098 0.000 0.837 182 D CB 0.950 41.783 40.800 0.055 0.000 0.984 182 D HN 0.418 nan 8.370 nan 0.000 0.505 183 G N 1.742 110.678 108.800 0.226 0.000 2.562 183 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.250 183 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.250 183 G C -0.492 174.505 174.900 0.161 0.000 1.269 183 G CA -0.405 44.810 45.100 0.191 0.000 0.919 183 G HN 0.314 nan 8.290 nan 0.000 0.574 184 Y N 0.894 121.186 120.300 -0.014 0.000 2.539 184 Y HA 0.499 5.049 4.550 -0.000 0.000 0.352 184 Y C 0.491 176.389 175.900 -0.002 0.000 1.004 184 Y CA -0.286 57.817 58.100 0.006 0.000 1.278 184 Y CB 0.441 38.890 38.460 -0.018 0.000 1.136 184 Y HN 0.490 nan 8.280 nan 0.000 0.528 185 V N 7.098 126.930 119.914 -0.136 0.000 2.417 185 V HA 0.233 4.353 4.120 -0.000 0.000 0.291 185 V C -0.271 175.688 176.094 -0.225 0.000 1.024 185 V CA -1.023 61.227 62.300 -0.083 0.000 0.861 185 V CB 1.495 33.291 31.823 -0.046 0.000 0.985 185 V HN 0.654 nan 8.190 nan 0.000 0.436 186 Q N 4.277 124.022 119.800 -0.090 0.000 2.294 186 Q HA 0.419 4.759 4.340 -0.000 0.000 0.257 186 Q C -0.607 175.358 176.000 -0.059 0.000 0.955 186 Q CA -0.478 55.272 55.803 -0.089 0.000 0.936 186 Q CB 0.923 29.689 28.738 0.047 0.000 1.188 186 Q HN 0.657 nan 8.270 nan 0.000 0.420 187 L N 6.028 127.206 121.223 -0.076 0.000 2.514 187 L HA 0.130 4.470 4.340 -0.000 0.000 0.280 187 L C -1.907 174.944 176.870 -0.032 0.000 1.223 187 L CA -1.471 53.340 54.840 -0.050 0.000 0.864 187 L CB -0.229 41.799 42.059 -0.052 0.000 1.118 187 L HN 0.515 nan 8.230 nan 0.000 0.494 188 P HA 0.147 nan 4.420 nan 0.000 0.274 188 P C 0.521 177.809 177.300 -0.019 0.000 1.237 188 P CA -0.429 62.660 63.100 -0.017 0.000 0.793 188 P CB 0.641 32.334 31.700 -0.012 0.000 0.977 189 T N 0.097 114.641 114.554 -0.016 0.000 2.708 189 T HA -0.159 4.191 4.350 -0.000 0.000 0.266 189 T C 0.885 175.576 174.700 -0.014 0.000 1.037 189 T CA 2.040 64.130 62.100 -0.016 0.000 1.146 189 T CB -0.942 67.918 68.868 -0.014 0.000 0.865 189 T HN 0.544 nan 8.240 nan 0.000 0.435 190 D N 1.495 121.888 120.400 -0.012 0.000 2.157 190 D HA -0.211 4.429 4.640 -0.000 0.000 0.191 190 D C 2.024 178.316 176.300 -0.013 0.000 1.004 190 D CA 1.354 55.348 54.000 -0.011 0.000 0.854 190 D CB -0.707 40.087 40.800 -0.009 0.000 0.936 190 D HN 0.451 nan 8.370 nan 0.000 0.446 191 Q N -0.132 119.659 119.800 -0.015 0.000 2.079 191 Q HA -0.079 4.261 4.340 -0.000 0.000 0.200 191 Q C 2.340 178.328 176.000 -0.019 0.000 0.974 191 Q CA 0.791 56.584 55.803 -0.017 0.000 0.840 191 Q CB -0.090 28.637 28.738 -0.018 0.000 0.898 191 Q HN 0.337 nan 8.270 nan 0.000 0.430 192 I N 0.611 121.169 120.570 -0.021 0.000 2.142 192 I HA -0.282 3.888 4.170 -0.000 0.000 0.240 192 I C 2.234 178.340 176.117 -0.019 0.000 1.078 192 I CA 1.441 62.728 61.300 -0.022 0.000 1.343 192 I CB -0.260 37.726 38.000 -0.025 0.000 1.046 192 I HN 0.272 nan 8.210 nan 0.000 0.405 193 E N 0.245 120.435 120.200 -0.017 0.000 2.070 193 E HA -0.289 4.060 4.350 -0.000 0.000 0.197 193 E C 2.267 178.859 176.600 -0.014 0.000 1.004 193 E CA 1.845 58.236 56.400 -0.014 0.000 0.805 193 E CB -0.146 29.547 29.700 -0.012 0.000 0.744 193 E HN 0.393 nan 8.360 nan 0.000 0.451 194 S N 0.512 116.204 115.700 -0.014 0.000 2.365 194 S HA -0.230 4.240 4.470 -0.000 0.000 0.225 194 S C 1.884 176.476 174.600 -0.014 0.000 1.039 194 S CA 1.372 59.565 58.200 -0.013 0.000 1.033 194 S CB -0.146 63.046 63.200 -0.013 0.000 0.887 194 S HN 0.193 nan 8.310 nan 0.000 0.447 195 R N 0.195 120.686 120.500 -0.016 0.000 2.148 195 R HA 0.098 4.437 4.340 -0.000 0.000 0.227 195 R C 2.357 178.647 176.300 -0.017 0.000 1.103 195 R CA 1.317 57.407 56.100 -0.017 0.000 0.983 195 R CB -0.560 29.729 30.300 -0.019 0.000 0.874 195 R HN 0.497 nan 8.270 nan 0.000 0.451 196 I N 0.680 121.240 120.570 -0.017 0.000 2.226 196 I HA -0.293 3.877 4.170 -0.000 0.000 0.245 196 I C 2.657 178.765 176.117 -0.015 0.000 1.100 196 I CA 1.428 62.718 61.300 -0.016 0.000 1.374 196 I CB -0.214 37.777 38.000 -0.016 0.000 1.057 196 I HN 0.141 nan 8.210 nan 0.000 0.413 197 R N 0.695 121.187 120.500 -0.013 0.000 2.070 197 R HA -0.211 4.129 4.340 -0.000 0.000 0.232 197 R C 2.407 178.700 176.300 -0.012 0.000 1.138 197 R CA 1.598 57.691 56.100 -0.012 0.000 0.936 197 R CB -0.358 29.935 30.300 -0.011 0.000 0.839 197 R HN 0.228 nan 8.270 nan 0.000 0.429 198 K N 0.954 121.347 120.400 -0.012 0.000 2.160 198 K HA -0.164 4.156 4.320 -0.000 0.000 0.206 198 K C 1.792 178.384 176.600 -0.013 0.000 1.047 198 K CA 1.364 57.644 56.287 -0.012 0.000 0.930 198 K CB -0.039 32.453 32.500 -0.013 0.000 0.720 198 K HN 0.165 nan 8.250 nan 0.000 0.450 199 L N -0.200 121.014 121.223 -0.014 0.000 2.509 199 L HA 0.125 4.465 4.340 -0.000 0.000 0.222 199 L C 0.673 177.535 176.870 -0.013 0.000 1.123 199 L CA 0.380 55.212 54.840 -0.014 0.000 0.856 199 L CB 0.140 42.189 42.059 -0.016 0.000 0.985 199 L HN 0.422 nan 8.230 nan 0.000 0.456 200 G N 0.998 109.790 108.800 -0.013 0.000 2.531 200 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.283 200 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.283 200 G C -0.507 174.385 174.900 -0.014 0.000 1.068 200 G CA -0.015 45.077 45.100 -0.012 0.000 1.273 200 G HN 0.178 nan 8.290 nan 0.000 0.532 201 L N -0.192 121.022 121.223 -0.015 0.000 2.532 201 L HA 0.792 5.132 4.340 -0.000 0.000 0.245 201 L C 1.050 177.910 176.870 -0.017 0.000 1.319 201 L CA -1.475 53.355 54.840 -0.017 0.000 1.365 201 L CB 1.111 43.159 42.059 -0.018 0.000 1.736 201 L HN 0.308 nan 8.230 nan 0.000 0.517 202 I N -1.637 118.922 120.570 -0.019 0.000 3.939 202 I HA 0.271 4.441 4.170 -0.000 0.000 0.268 202 I C -0.038 176.069 176.117 -0.017 0.000 1.087 202 I CA -1.084 60.205 61.300 -0.018 0.000 1.350 202 I CB 0.710 38.699 38.000 -0.019 0.000 1.285 202 I HN 0.324 nan 8.210 nan 0.000 0.417 203 L N 0.000 121.213 121.223 -0.017 0.000 2.949 203 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 203 L CA 0.000 54.832 54.840 -0.013 0.000 0.813 203 L CB 0.000 42.051 42.059 -0.013 0.000 0.961 203 L HN 0.000 nan 8.230 nan 0.000 0.502