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 1ya7_1_H 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 0.074 0.000 1.109 1 T CA 0.000 62.141 62.100 0.067 0.000 1.349 1 T CB 0.000 68.908 68.868 0.067 0.000 0.612 2 T N 2.397 116.987 114.554 0.060 0.000 2.937 2 T HA 0.747 5.097 4.350 -0.000 0.000 0.297 2 T C -0.370 174.351 174.700 0.035 0.000 0.991 2 T CA -0.733 61.401 62.100 0.057 0.000 0.990 2 T CB 1.602 70.504 68.868 0.058 0.000 0.991 2 T HN 0.896 nan 8.240 nan 0.000 0.440 3 T N -0.239 114.334 114.554 0.030 0.000 2.916 3 T HA 0.870 5.220 4.350 -0.000 0.000 0.292 3 T C -1.181 173.513 174.700 -0.010 0.000 1.055 3 T CA -0.870 61.241 62.100 0.018 0.000 1.009 3 T CB 2.038 70.930 68.868 0.040 0.000 1.118 3 T HN 0.529 nan 8.240 nan 0.000 0.497 4 V N 0.650 120.553 119.914 -0.018 0.000 2.851 4 V HA 0.841 4.961 4.120 -0.000 0.000 0.307 4 V C -0.347 175.736 176.094 -0.017 0.000 1.129 4 V CA 0.050 62.320 62.300 -0.051 0.000 0.932 4 V CB 1.814 33.582 31.823 -0.092 0.000 1.024 4 V HN 1.484 nan 8.190 nan 0.000 0.426 5 G N 6.213 115.009 108.800 -0.006 0.000 2.590 5 G HA2 0.737 4.697 3.960 -0.000 0.000 0.310 5 G HA3 0.737 4.697 3.960 -0.000 0.000 0.310 5 G C -1.059 173.855 174.900 0.024 0.000 1.347 5 G CA -0.523 44.590 45.100 0.022 0.000 0.963 5 G HN 1.343 nan 8.290 nan 0.000 0.494 6 I N 0.161 120.752 120.570 0.036 0.000 2.608 6 I HA 0.806 4.976 4.170 -0.000 0.000 0.295 6 I C -0.018 176.153 176.117 0.089 0.000 1.049 6 I CA -0.882 60.457 61.300 0.066 0.000 1.063 6 I CB 2.693 40.753 38.000 0.100 0.000 1.248 6 I HN 0.494 nan 8.210 nan 0.000 0.424 7 T N 3.972 118.586 114.554 0.099 0.000 2.928 7 T HA 0.748 5.098 4.350 -0.000 0.000 0.284 7 T C -0.270 174.534 174.700 0.173 0.000 1.008 7 T CA -0.595 61.560 62.100 0.093 0.000 1.057 7 T CB 1.781 70.665 68.868 0.028 0.000 1.018 7 T HN 0.655 nan 8.240 nan 0.000 0.493 8 L N 1.065 122.346 121.223 0.096 0.000 2.171 8 L HA 0.502 4.842 4.340 -0.000 0.000 0.253 8 L C 1.879 178.763 176.870 0.024 0.000 1.054 8 L CA -1.543 53.339 54.840 0.070 0.000 0.927 8 L CB 1.354 43.435 42.059 0.037 0.000 1.513 8 L HN 0.785 nan 8.230 nan 0.000 0.471 9 K N -0.316 120.087 120.400 0.005 0.000 2.015 9 K HA -0.151 4.169 4.320 -0.000 0.000 0.216 9 K C -0.180 176.408 176.600 -0.019 0.000 1.052 9 K CA 1.912 58.194 56.287 -0.010 0.000 0.937 9 K CB -0.142 32.349 32.500 -0.014 0.000 0.719 9 K HN 0.476 nan 8.250 nan 0.000 0.446 10 D N 0.258 120.649 120.400 -0.015 0.000 2.740 10 D HA 0.381 5.021 4.640 -0.000 0.000 0.301 10 D C -0.884 175.411 176.300 -0.009 0.000 1.408 10 D CA -0.037 53.951 54.000 -0.020 0.000 0.808 10 D CB 1.292 42.082 40.800 -0.017 0.000 1.128 10 D HN 0.359 nan 8.370 nan 0.000 0.465 11 A N -0.139 122.679 122.820 -0.002 0.000 2.606 11 A HA 0.707 5.027 4.320 -0.000 0.000 0.293 11 A C -1.224 176.373 177.584 0.020 0.000 1.082 11 A CA -0.565 51.479 52.037 0.011 0.000 0.685 11 A CB 1.871 20.876 19.000 0.008 0.000 1.284 11 A HN -0.059 nan 8.150 nan 0.000 0.408 12 V N 1.528 121.459 119.914 0.028 0.000 2.656 12 V HA 0.539 4.659 4.120 -0.000 0.000 0.307 12 V C -0.739 175.362 176.094 0.013 0.000 1.051 12 V CA -0.229 62.093 62.300 0.037 0.000 0.893 12 V CB 1.643 33.505 31.823 0.065 0.000 0.999 12 V HN 0.712 nan 8.190 nan 0.000 0.426 13 I N 5.153 125.732 120.570 0.015 0.000 2.436 13 I HA 0.576 4.746 4.170 -0.000 0.000 0.289 13 I C -0.479 175.635 176.117 -0.005 0.000 1.010 13 I CA -0.339 60.953 61.300 -0.012 0.000 1.098 13 I CB 1.846 39.844 38.000 -0.005 0.000 1.266 13 I HN 0.425 nan 8.210 nan 0.000 0.434 14 M N 5.407 124.991 119.600 -0.026 0.000 2.395 14 M HA 0.802 5.282 4.480 -0.000 0.000 0.307 14 M C -0.819 175.467 176.300 -0.023 0.000 1.091 14 M CA -0.496 54.802 55.300 -0.004 0.000 0.919 14 M CB 2.616 35.237 32.600 0.035 0.000 1.662 14 M HN 0.669 nan 8.290 nan 0.000 0.440 15 A N 1.304 124.115 122.820 -0.015 0.000 2.572 15 A HA 0.968 5.288 4.320 -0.000 0.000 0.295 15 A C -0.672 176.904 177.584 -0.013 0.000 1.072 15 A CA -0.594 51.429 52.037 -0.023 0.000 0.691 15 A CB 1.859 20.840 19.000 -0.030 0.000 1.291 15 A HN 0.824 nan 8.150 nan 0.000 0.404 16 T N -1.438 113.105 114.554 -0.019 0.000 2.812 16 T HA 0.764 5.114 4.350 -0.000 0.000 0.294 16 T C -0.281 174.411 174.700 -0.013 0.000 1.159 16 T CA -0.295 61.799 62.100 -0.010 0.000 1.008 16 T CB 1.512 70.375 68.868 -0.010 0.000 1.289 16 T HN 0.964 nan 8.240 nan 0.000 0.514 17 E N 0.588 120.787 120.200 -0.001 0.000 3.029 17 E HA 0.624 4.974 4.350 -0.000 0.000 0.249 17 E C 0.361 176.962 176.600 0.002 0.000 1.089 17 E CA -0.997 55.402 56.400 -0.001 0.000 1.089 17 E CB 0.665 30.368 29.700 0.005 0.000 1.428 17 E HN 0.634 nan 8.360 nan 0.000 0.555 18 R N -0.987 119.519 120.500 0.010 0.000 2.538 18 R HA 0.258 4.598 4.340 -0.000 0.000 0.372 18 R C 0.008 176.332 176.300 0.040 0.000 0.950 18 R CA -0.405 55.704 56.100 0.016 0.000 1.168 18 R CB 0.553 30.855 30.300 0.004 0.000 1.542 18 R HN 0.349 nan 8.270 nan 0.000 0.536 19 R N 1.735 122.260 120.500 0.042 0.000 2.389 19 R HA 0.243 4.583 4.340 -0.000 0.000 0.295 19 R C -0.764 175.576 176.300 0.068 0.000 1.075 19 R CA 0.038 56.171 56.100 0.055 0.000 1.005 19 R CB 0.858 31.185 30.300 0.044 0.000 0.987 19 R HN -0.191 nan 8.270 nan 0.000 0.452 20 V N 4.946 124.912 119.914 0.086 0.000 2.378 20 V HA 0.289 4.409 4.120 -0.000 0.000 0.288 20 V C -0.112 176.008 176.094 0.043 0.000 1.016 20 V CA -0.683 61.672 62.300 0.092 0.000 0.840 20 V CB 1.517 33.449 31.823 0.181 0.000 0.994 20 V HN 1.007 nan 8.190 nan 0.000 0.431 21 T N 2.177 116.754 114.554 0.038 0.000 2.940 21 T HA 0.768 5.118 4.350 -0.000 0.000 0.288 21 T C -0.438 174.268 174.700 0.009 0.000 1.033 21 T CA -0.759 61.358 62.100 0.029 0.000 1.033 21 T CB 2.139 71.041 68.868 0.058 0.000 1.079 21 T HN 0.435 nan 8.240 nan 0.000 0.496 22 M N 2.117 121.721 119.600 0.007 0.000 2.018 22 M HA 0.294 4.774 4.480 -0.000 0.000 0.311 22 M C 0.256 176.606 176.300 0.083 0.000 0.928 22 M CA -0.201 55.106 55.300 0.012 0.000 0.911 22 M CB 0.226 32.785 32.600 -0.068 0.000 1.447 22 M HN 1.092 nan 8.290 nan 0.000 0.407 23 E N 1.114 121.354 120.200 0.067 0.000 3.365 23 E HA -0.352 3.998 4.350 -0.000 0.000 0.433 23 E C 0.089 176.740 176.600 0.086 0.000 1.581 23 E CA 2.214 58.657 56.400 0.072 0.000 1.316 23 E CB -0.517 29.224 29.700 0.069 0.000 1.452 23 E HN 0.745 nan 8.360 nan 0.000 0.452 24 N N 0.005 118.761 118.700 0.093 0.000 2.270 24 N HA 0.066 4.806 4.740 -0.000 0.000 0.198 24 N C -0.576 175.007 175.510 0.122 0.000 1.117 24 N CA 0.109 53.207 53.050 0.080 0.000 0.845 24 N CB 0.167 38.676 38.487 0.038 0.000 0.980 24 N HN 0.052 nan 8.380 nan 0.000 0.486 25 F N 1.920 121.862 119.950 -0.014 0.000 2.390 25 F HA 0.384 4.911 4.527 -0.000 0.000 0.361 25 F C 0.283 176.059 175.800 -0.040 0.000 1.124 25 F CA -1.667 56.316 58.000 -0.028 0.000 1.149 25 F CB 0.021 39.002 39.000 -0.032 0.000 1.160 25 F HN -0.137 nan 8.300 nan 0.000 0.501 26 I N 8.102 128.901 120.570 0.381 0.000 2.460 26 I HA -0.070 4.100 4.170 -0.000 0.000 0.297 26 I C 1.506 177.697 176.117 0.123 0.000 1.139 26 I CA 0.135 61.547 61.300 0.186 0.000 1.340 26 I CB 0.332 38.402 38.000 0.117 0.000 1.444 26 I HN 0.629 nan 8.210 nan 0.000 0.557 27 M N 4.249 123.741 119.600 -0.181 0.000 2.156 27 M HA -0.005 4.475 4.480 -0.000 0.000 0.264 27 M C 0.426 176.331 176.300 -0.659 0.000 1.067 27 M CA 1.492 56.447 55.300 -0.574 0.000 1.131 27 M CB -0.232 31.878 32.600 -0.817 0.000 1.368 27 M HN 0.496 nan 8.290 nan 0.000 0.416 28 H N -0.367 118.697 119.070 -0.011 0.000 2.759 28 H HA 0.290 4.846 4.556 -0.000 0.000 0.354 28 H C -0.015 175.322 175.328 0.016 0.000 1.074 28 H CA -0.354 55.695 56.048 0.001 0.000 1.226 28 H CB 1.225 30.982 29.762 -0.009 0.000 1.648 28 H HN 0.026 nan 8.280 nan 0.000 0.529 29 K N 1.156 121.633 120.400 0.128 0.000 2.361 29 K HA 0.066 4.386 4.320 -0.000 0.000 0.196 29 K C -0.053 176.585 176.600 0.064 0.000 1.039 29 K CA 0.561 56.895 56.287 0.079 0.000 1.001 29 K CB 0.343 32.876 32.500 0.056 0.000 0.795 29 K HN 0.381 nan 8.250 nan 0.000 0.495 30 N N 0.666 119.409 118.700 0.071 0.000 2.642 30 N HA 0.122 4.862 4.740 -0.000 0.000 0.308 30 N C -0.571 174.947 175.510 0.013 0.000 1.914 30 N CA -0.371 52.697 53.050 0.030 0.000 0.893 30 N CB 1.587 40.083 38.487 0.015 0.000 1.322 30 N HN 0.086 nan 8.380 nan 0.000 0.490 31 G N 0.448 109.266 108.800 0.030 0.000 2.636 31 G HA2 0.122 4.082 3.960 -0.000 0.000 0.246 31 G HA3 0.122 4.082 3.960 -0.000 0.000 0.246 31 G C -0.334 174.559 174.900 -0.012 0.000 1.216 31 G CA -0.262 44.843 45.100 0.010 0.000 0.854 31 G HN 0.188 nan 8.290 nan 0.000 0.572 32 K N -0.089 120.303 120.400 -0.013 0.000 2.206 32 K HA 0.423 4.743 4.320 -0.000 0.000 0.264 32 K C 0.184 176.724 176.600 -0.100 0.000 0.967 32 K CA -0.647 55.564 56.287 -0.127 0.000 0.844 32 K CB 0.889 33.267 32.500 -0.204 0.000 1.099 32 K HN 0.422 nan 8.250 nan 0.000 0.441 33 K N 3.142 123.418 120.400 -0.206 0.000 2.517 33 K HA 0.143 4.463 4.320 -0.000 0.000 0.210 33 K C -0.752 175.799 176.600 -0.081 0.000 1.166 33 K CA -0.323 55.960 56.287 -0.007 0.000 1.030 33 K CB 0.659 33.182 32.500 0.038 0.000 0.974 33 K HN 0.310 nan 8.250 nan 0.000 0.585 34 L N 0.739 121.694 121.223 -0.446 0.000 2.356 34 L HA 0.572 4.912 4.340 -0.000 0.000 0.277 34 L C -1.674 174.861 176.870 -0.559 0.000 0.996 34 L CA -0.519 54.175 54.840 -0.244 0.000 0.822 34 L CB 0.854 42.850 42.059 -0.105 0.000 1.256 34 L HN -0.126 nan 8.230 nan 0.000 0.413 35 F N 2.493 122.485 119.950 0.069 0.000 2.578 35 F HA 0.463 4.990 4.527 -0.000 0.000 0.311 35 F C -0.117 175.615 175.800 -0.113 0.000 1.094 35 F CA -0.535 57.457 58.000 -0.013 0.000 0.923 35 F CB 1.939 40.915 39.000 -0.041 0.000 1.230 35 F HN 0.478 nan 8.300 nan 0.000 0.450 36 Q N 3.682 123.345 119.800 -0.227 0.000 2.288 36 Q HA 0.388 4.728 4.340 -0.000 0.000 0.258 36 Q C 0.409 176.271 176.000 -0.231 0.000 0.957 36 Q CA -0.084 55.313 55.803 -0.677 0.000 0.919 36 Q CB 0.932 28.971 28.738 -1.166 0.000 1.185 36 Q HN 0.890 nan 8.270 nan 0.000 0.408 37 I N -0.413 120.067 120.570 -0.149 0.000 4.288 37 I HA 0.507 4.677 4.170 -0.000 0.000 0.331 37 I C -0.170 175.906 176.117 -0.069 0.000 1.322 37 I CA -0.216 61.040 61.300 -0.073 0.000 1.149 37 I CB 0.759 38.741 38.000 -0.030 0.000 1.112 37 I HN 0.389 nan 8.210 nan 0.000 0.403 38 D N -0.167 120.183 120.400 -0.082 0.000 2.713 38 D HA 0.227 4.867 4.640 -0.000 0.000 0.306 38 D C 0.673 176.925 176.300 -0.081 0.000 1.299 38 D CA 0.015 53.985 54.000 -0.049 0.000 0.823 38 D CB 1.727 42.529 40.800 0.004 0.000 1.353 38 D HN -0.117 nan 8.370 nan 0.000 0.447 39 T N -0.123 114.377 114.554 -0.089 0.000 2.665 39 T HA -0.175 4.175 4.350 -0.000 0.000 0.268 39 T C 0.863 175.297 174.700 -0.444 0.000 1.035 39 T CA 1.638 63.564 62.100 -0.290 0.000 1.151 39 T CB -0.343 68.322 68.868 -0.340 0.000 0.862 39 T HN 0.399 nan 8.240 nan 0.000 0.438 40 Y N 1.156 121.513 120.300 0.096 0.000 2.736 40 Y HA 0.410 4.960 4.550 -0.000 0.000 0.293 40 Y C 0.144 176.139 175.900 0.159 0.000 1.062 40 Y CA -0.739 57.445 58.100 0.140 0.000 1.247 40 Y CB 0.195 38.719 38.460 0.107 0.000 1.200 40 Y HN -0.015 nan 8.280 nan 0.000 0.552 41 T N -0.087 114.598 114.554 0.219 0.000 2.881 41 T HA 0.699 5.049 4.350 -0.000 0.000 0.290 41 T C 0.219 175.023 174.700 0.175 0.000 1.000 41 T CA -0.811 61.404 62.100 0.191 0.000 0.978 41 T CB 1.820 70.754 68.868 0.109 0.000 0.997 41 T HN 0.404 nan 8.240 nan 0.000 0.443 42 G N 1.513 110.471 108.800 0.264 0.000 2.600 42 G HA2 0.794 4.754 3.960 -0.000 0.000 0.303 42 G HA3 0.794 4.754 3.960 -0.000 0.000 0.303 42 G C -1.454 173.566 174.900 0.201 0.000 1.253 42 G CA -0.812 44.465 45.100 0.294 0.000 0.974 42 G HN 0.713 nan 8.290 nan 0.000 0.483 43 M N 1.331 121.053 119.600 0.203 0.000 2.324 43 M HA 0.473 4.953 4.480 -0.000 0.000 0.288 43 M C -0.400 176.031 176.300 0.217 0.000 1.097 43 M CA -0.604 54.800 55.300 0.174 0.000 0.928 43 M CB 2.341 35.016 32.600 0.125 0.000 1.648 43 M HN 0.739 nan 8.290 nan 0.000 0.460 44 T N 2.576 117.229 114.554 0.165 0.000 2.925 44 T HA 0.822 5.172 4.350 -0.000 0.000 0.285 44 T C -0.355 174.434 174.700 0.148 0.000 1.021 44 T CA -0.803 61.393 62.100 0.160 0.000 1.042 44 T CB 1.246 70.175 68.868 0.102 0.000 1.037 44 T HN 0.675 nan 8.240 nan 0.000 0.481 45 I N -0.700 119.966 120.570 0.161 0.000 2.608 45 I HA 0.918 5.087 4.170 -0.000 0.000 0.295 45 I C -0.572 175.605 176.117 0.100 0.000 1.049 45 I CA -1.517 59.856 61.300 0.122 0.000 1.063 45 I CB 1.822 39.902 38.000 0.134 0.000 1.248 45 I HN 0.969 nan 8.210 nan 0.000 0.424 46 A N 3.584 126.451 122.820 0.079 0.000 2.498 46 A HA 1.031 5.351 4.320 -0.000 0.000 0.298 46 A C 0.051 177.674 177.584 0.064 0.000 1.075 46 A CA -0.134 51.946 52.037 0.072 0.000 0.714 46 A CB 1.190 20.232 19.000 0.071 0.000 1.299 46 A HN 2.026 nan 8.150 nan 0.000 0.407 47 G N -0.823 108.014 108.800 0.061 0.000 2.416 47 G HA2 0.303 4.263 3.960 -0.000 0.000 0.203 47 G HA3 0.303 4.263 3.960 -0.000 0.000 0.203 47 G C -0.679 174.252 174.900 0.052 0.000 1.227 47 G CA -0.171 44.962 45.100 0.055 0.000 1.041 47 G HN 1.992 nan 8.290 nan 0.000 0.546 48 L N 1.204 122.457 121.223 0.050 0.000 2.418 48 L HA 0.484 4.824 4.340 -0.000 0.000 0.274 48 L C 1.852 178.745 176.870 0.040 0.000 1.135 48 L CA 0.567 55.432 54.840 0.042 0.000 0.870 48 L CB 1.227 43.309 42.059 0.038 0.000 1.154 48 L HN 0.722 nan 8.230 nan 0.000 0.462 49 V N 5.242 125.177 119.914 0.036 0.000 2.287 49 V HA -0.234 3.886 4.120 -0.000 0.000 0.248 49 V C 2.160 178.260 176.094 0.009 0.000 1.053 49 V CA 2.246 64.565 62.300 0.031 0.000 1.027 49 V CB -1.400 30.447 31.823 0.039 0.000 0.646 49 V HN 1.043 nan 8.190 nan 0.000 0.447 50 G N -0.527 108.277 108.800 0.007 0.000 2.422 50 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.218 50 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.218 50 G C 1.243 176.138 174.900 -0.008 0.000 1.146 50 G CA 1.020 46.114 45.100 -0.010 0.000 0.769 50 G HN 0.501 nan 8.290 nan 0.000 0.547 51 D N 0.983 121.404 120.400 0.036 0.000 2.097 51 D HA -0.011 4.629 4.640 -0.000 0.000 0.197 51 D C 2.853 179.171 176.300 0.031 0.000 0.984 51 D CA 1.272 55.346 54.000 0.124 0.000 0.826 51 D CB -0.525 40.391 40.800 0.194 0.000 0.973 51 D HN 0.281 nan 8.370 nan 0.000 0.460 52 A N 0.729 123.545 122.820 -0.007 0.000 1.902 52 A HA -0.231 4.089 4.320 -0.000 0.000 0.217 52 A C 2.118 179.606 177.584 -0.160 0.000 1.181 52 A CA 1.516 53.514 52.037 -0.065 0.000 0.623 52 A CB -0.603 18.394 19.000 -0.005 0.000 0.818 52 A HN 0.233 nan 8.150 nan 0.000 0.443 53 Q N -0.620 119.089 119.800 -0.152 0.000 2.079 53 Q HA -0.079 4.261 4.340 -0.000 0.000 0.200 53 Q C 2.143 177.970 176.000 -0.287 0.000 0.974 53 Q CA 1.407 57.072 55.803 -0.231 0.000 0.840 53 Q CB -0.331 28.321 28.738 -0.143 0.000 0.898 53 Q HN 0.473 nan 8.270 nan 0.000 0.430 54 V N 1.422 121.171 119.914 -0.274 0.000 2.287 54 V HA -0.284 3.836 4.120 -0.000 0.000 0.248 54 V C 2.202 177.899 176.094 -0.661 0.000 1.053 54 V CA 1.656 63.681 62.300 -0.457 0.000 1.027 54 V CB -0.512 31.080 31.823 -0.384 0.000 0.646 54 V HN 0.358 nan 8.190 nan 0.000 0.447 55 L N -0.707 120.223 121.223 -0.488 0.000 2.083 55 L HA -0.150 4.190 4.340 -0.000 0.000 0.209 55 L C 2.454 179.163 176.870 -0.269 0.000 1.083 55 L CA 1.038 55.642 54.840 -0.394 0.000 0.752 55 L CB -0.629 41.209 42.059 -0.368 0.000 0.899 55 L HN 0.206 nan 8.230 nan 0.000 0.433 56 V N -0.125 119.593 119.914 -0.326 0.000 2.295 56 V HA -0.294 3.826 4.120 -0.000 0.000 0.246 56 V C 2.637 178.566 176.094 -0.274 0.000 1.049 56 V CA 1.779 63.857 62.300 -0.371 0.000 1.024 56 V CB -0.618 30.771 31.823 -0.723 0.000 0.648 56 V HN 0.420 nan 8.190 nan 0.000 0.447 57 R N -1.261 119.078 120.500 -0.269 0.000 2.083 57 R HA -0.178 4.162 4.340 -0.000 0.000 0.237 57 R C 2.367 178.670 176.300 0.004 0.000 1.137 57 R CA 1.844 57.856 56.100 -0.146 0.000 0.951 57 R CB -0.509 29.698 30.300 -0.154 0.000 0.851 57 R HN 0.452 nan 8.270 nan 0.000 0.434 58 Y N 0.295 120.520 120.300 -0.124 0.000 2.165 58 Y HA -0.161 4.389 4.550 -0.000 0.000 0.286 58 Y C 2.375 178.213 175.900 -0.103 0.000 1.155 58 Y CA 0.891 58.928 58.100 -0.104 0.000 1.164 58 Y CB -0.333 38.052 38.460 -0.125 0.000 0.978 58 Y HN 0.010 nan 8.280 nan 0.000 0.513 59 M N -0.231 119.392 119.600 0.038 0.000 2.193 59 M HA -0.131 4.349 4.480 -0.000 0.000 0.265 59 M C 2.025 178.306 176.300 -0.031 0.000 1.071 59 M CA 1.250 56.536 55.300 -0.023 0.000 1.140 59 M CB -1.032 31.533 32.600 -0.058 0.000 1.369 59 M HN 0.126 nan 8.290 nan 0.000 0.423 60 K N 0.200 120.573 120.400 -0.044 0.000 2.074 60 K HA -0.139 4.181 4.320 -0.000 0.000 0.209 60 K C 2.068 178.659 176.600 -0.016 0.000 1.048 60 K CA 1.727 57.990 56.287 -0.040 0.000 0.926 60 K CB -0.222 32.245 32.500 -0.055 0.000 0.713 60 K HN 0.302 nan 8.250 nan 0.000 0.444 61 A N 1.172 123.992 122.820 0.001 0.000 1.854 61 A HA -0.186 4.134 4.320 -0.000 0.000 0.214 61 A C 2.076 179.666 177.584 0.011 0.000 1.192 61 A CA 1.681 53.725 52.037 0.011 0.000 0.611 61 A CB -0.429 18.588 19.000 0.028 0.000 0.832 61 A HN 0.276 nan 8.150 nan 0.000 0.442 62 E N 0.459 120.663 120.200 0.006 0.000 2.110 62 E HA -0.108 4.242 4.350 -0.000 0.000 0.193 62 E C 1.804 178.427 176.600 0.038 0.000 0.988 62 E CA 1.241 57.647 56.400 0.010 0.000 0.804 62 E CB -0.402 29.286 29.700 -0.019 0.000 0.745 62 E HN 0.583 nan 8.360 nan 0.000 0.458 63 L N 0.195 121.423 121.223 0.009 0.000 2.156 63 L HA -0.038 4.302 4.340 -0.000 0.000 0.208 63 L C 2.623 179.531 176.870 0.063 0.000 1.095 63 L CA 1.460 56.310 54.840 0.016 0.000 0.770 63 L CB -0.573 41.468 42.059 -0.029 0.000 0.914 63 L HN 0.289 nan 8.230 nan 0.000 0.439 64 E N 0.916 121.137 120.200 0.036 0.000 2.051 64 E HA -0.275 4.075 4.350 -0.000 0.000 0.192 64 E C 2.262 178.893 176.600 0.051 0.000 0.991 64 E CA 1.217 57.637 56.400 0.035 0.000 0.799 64 E CB -0.021 29.686 29.700 0.012 0.000 0.748 64 E HN 0.243 nan 8.360 nan 0.000 0.449 65 L N 0.411 121.664 121.223 0.051 0.000 1.989 65 L HA -0.218 4.122 4.340 -0.000 0.000 0.211 65 L C 2.325 179.237 176.870 0.070 0.000 1.071 65 L CA 2.113 56.980 54.840 0.045 0.000 0.749 65 L CB -1.025 41.053 42.059 0.033 0.000 0.890 65 L HN 0.314 nan 8.230 nan 0.000 0.431 66 Y N 1.034 121.323 120.300 -0.018 0.000 2.151 66 Y HA -0.329 4.221 4.550 -0.000 0.000 0.284 66 Y C 2.772 178.669 175.900 -0.006 0.000 1.166 66 Y CA 2.533 60.624 58.100 -0.015 0.000 1.163 66 Y CB -0.296 38.153 38.460 -0.018 0.000 0.974 66 Y HN 0.396 nan 8.280 nan 0.000 0.511 67 R N -0.966 119.675 120.500 0.234 0.000 2.148 67 R HA -0.108 4.231 4.340 -0.000 0.000 0.223 67 R C 1.662 177.986 176.300 0.040 0.000 1.088 67 R CA 1.444 57.634 56.100 0.150 0.000 0.985 67 R CB -0.715 29.670 30.300 0.141 0.000 0.880 67 R HN 0.285 nan 8.270 nan 0.000 0.451 68 L N 1.538 122.773 121.223 0.021 0.000 2.056 68 L HA -0.064 4.276 4.340 -0.000 0.000 0.207 68 L C 2.468 179.312 176.870 -0.043 0.000 1.078 68 L CA 1.768 56.604 54.840 -0.007 0.000 0.749 68 L CB -0.893 41.164 42.059 -0.004 0.000 0.901 68 L HN 0.287 nan 8.230 nan 0.000 0.433 69 Q N -1.302 118.447 119.800 -0.085 0.000 2.083 69 Q HA -0.135 4.205 4.340 -0.000 0.000 0.198 69 Q C 2.143 178.039 176.000 -0.173 0.000 0.969 69 Q CA 1.163 56.886 55.803 -0.134 0.000 0.838 69 Q CB 0.032 28.660 28.738 -0.183 0.000 0.900 69 Q HN 0.209 nan 8.270 nan 0.000 0.436 70 R N -0.071 120.281 120.500 -0.246 0.000 2.254 70 R HA 0.165 4.505 4.340 -0.000 0.000 0.195 70 R C 0.118 176.368 176.300 -0.083 0.000 0.957 70 R CA 0.210 56.175 56.100 -0.226 0.000 1.024 70 R CB 0.233 30.305 30.300 -0.380 0.000 0.952 70 R HN 0.117 nan 8.270 nan 0.000 0.484 71 R N -1.032 119.442 120.500 -0.043 0.000 3.863 71 R HA -0.143 4.197 4.340 -0.000 0.000 0.313 71 R C -0.751 175.571 176.300 0.037 0.000 1.202 71 R CA 1.019 57.121 56.100 0.003 0.000 0.852 71 R CB -2.383 27.915 30.300 -0.004 0.000 1.292 71 R HN 0.219 nan 8.270 nan 0.000 0.519 72 V N -4.214 115.740 119.914 0.067 0.000 3.147 72 V HA 0.435 4.555 4.120 -0.000 0.000 0.306 72 V C -0.105 176.096 176.094 0.179 0.000 1.209 72 V CA -1.425 60.941 62.300 0.110 0.000 1.023 72 V CB 2.182 34.064 31.823 0.099 0.000 1.059 72 V HN 0.155 nan 8.190 nan 0.000 0.435 73 N N 2.166 120.968 118.700 0.170 0.000 2.458 73 N HA 0.318 5.058 4.740 -0.000 0.000 0.258 73 N C 0.008 175.604 175.510 0.143 0.000 1.219 73 N CA -0.055 53.098 53.050 0.171 0.000 0.902 73 N CB 0.569 39.164 38.487 0.180 0.000 1.076 73 N HN 0.926 nan 8.380 nan 0.000 0.455 74 M N 3.355 122.970 119.600 0.025 0.000 2.290 74 M HA 0.053 4.533 4.480 -0.000 0.000 0.356 74 M C -2.169 174.056 176.300 -0.126 0.000 1.448 74 M CA -0.879 54.251 55.300 -0.283 0.000 0.993 74 M CB 0.456 32.680 32.600 -0.626 0.000 1.934 74 M HN 0.334 nan 8.290 nan 0.000 0.461 75 P HA -0.030 nan 4.420 nan 0.000 0.269 75 P C 0.581 177.808 177.300 -0.122 0.000 1.209 75 P CA -0.356 62.706 63.100 -0.062 0.000 0.776 75 P CB 0.355 32.022 31.700 -0.056 0.000 0.876 76 I N 1.768 122.296 120.570 -0.069 0.000 2.208 76 I HA -0.211 3.959 4.170 -0.000 0.000 0.245 76 I C 2.038 177.930 176.117 -0.375 0.000 1.097 76 I CA 1.755 63.000 61.300 -0.091 0.000 1.363 76 I CB -1.438 36.651 38.000 0.148 0.000 1.051 76 I HN 0.558 nan 8.210 nan 0.000 0.413 77 E N 1.021 120.959 120.200 -0.437 0.000 2.160 77 E HA -0.200 4.150 4.350 -0.000 0.000 0.195 77 E C 2.288 178.596 176.600 -0.487 0.000 0.991 77 E CA 1.395 57.403 56.400 -0.653 0.000 0.810 77 E CB 0.059 29.593 29.700 -0.276 0.000 0.742 77 E HN 0.469 nan 8.360 nan 0.000 0.466 78 A N 0.178 122.807 122.820 -0.319 0.000 1.930 78 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 78 A C 2.353 179.760 177.584 -0.295 0.000 1.175 78 A CA 1.302 53.179 52.037 -0.267 0.000 0.627 78 A CB -0.524 18.328 19.000 -0.247 0.000 0.815 78 A HN 0.208 nan 8.150 nan 0.000 0.443 79 V N 0.013 119.741 119.914 -0.311 0.000 2.255 79 V HA -0.277 3.843 4.120 -0.000 0.000 0.247 79 V C 3.070 179.004 176.094 -0.266 0.000 1.051 79 V CA 2.062 64.207 62.300 -0.259 0.000 1.018 79 V CB -1.401 30.305 31.823 -0.196 0.000 0.641 79 V HN 0.601 nan 8.190 nan 0.000 0.445 80 A N -0.239 122.337 122.820 -0.407 0.000 1.940 80 A HA -0.238 4.082 4.320 -0.000 0.000 0.219 80 A C 2.386 179.802 177.584 -0.280 0.000 1.176 80 A CA 2.616 54.406 52.037 -0.412 0.000 0.631 80 A CB -0.988 17.481 19.000 -0.885 0.000 0.814 80 A HN 0.534 nan 8.150 nan 0.000 0.446 81 T N -0.006 114.377 114.554 -0.285 0.000 2.737 81 T HA -0.104 4.246 4.350 -0.000 0.000 0.265 81 T C 1.831 176.456 174.700 -0.126 0.000 1.038 81 T CA 1.326 63.322 62.100 -0.174 0.000 1.144 81 T CB -0.406 68.367 68.868 -0.159 0.000 0.866 81 T HN 0.304 nan 8.240 nan 0.000 0.434 82 L N 1.088 122.226 121.223 -0.142 0.000 1.997 82 L HA -0.085 4.255 4.340 -0.000 0.000 0.216 82 L C 2.190 179.006 176.870 -0.091 0.000 1.074 82 L CA 1.731 56.505 54.840 -0.110 0.000 0.763 82 L CB -0.799 41.183 42.059 -0.128 0.000 0.890 82 L HN 0.247 nan 8.230 nan 0.000 0.434 83 L N -1.471 119.690 121.223 -0.104 0.000 2.056 83 L HA -0.193 4.147 4.340 -0.000 0.000 0.207 83 L C 2.708 179.545 176.870 -0.056 0.000 1.078 83 L CA 1.420 56.211 54.840 -0.083 0.000 0.749 83 L CB -0.610 41.396 42.059 -0.087 0.000 0.901 83 L HN 0.421 nan 8.230 nan 0.000 0.433 84 S N 0.087 115.751 115.700 -0.060 0.000 2.359 84 S HA -0.220 4.250 4.470 -0.000 0.000 0.224 84 S C 1.895 176.482 174.600 -0.022 0.000 1.035 84 S CA 1.826 60.004 58.200 -0.036 0.000 1.018 84 S CB -0.214 62.959 63.200 -0.045 0.000 0.876 84 S HN 0.438 nan 8.310 nan 0.000 0.448 85 N N 1.056 119.738 118.700 -0.030 0.000 2.058 85 N HA -0.032 4.708 4.740 -0.000 0.000 0.191 85 N C 1.903 177.414 175.510 0.003 0.000 1.037 85 N CA 1.673 54.713 53.050 -0.016 0.000 0.848 85 N CB -0.595 37.878 38.487 -0.024 0.000 1.021 85 N HN 0.492 nan 8.380 nan 0.000 0.422 86 M N 0.636 120.236 119.600 0.000 0.000 2.073 86 M HA -0.162 4.318 4.480 -0.000 0.000 0.258 86 M C 2.042 178.403 176.300 0.101 0.000 1.070 86 M CA 1.476 56.798 55.300 0.037 0.000 1.103 86 M CB -0.435 32.166 32.600 0.002 0.000 1.321 86 M HN 0.095 nan 8.290 nan 0.000 0.405 87 L N -0.659 120.609 121.223 0.076 0.000 2.156 87 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 87 L C 2.340 179.254 176.870 0.073 0.000 1.095 87 L CA 1.063 55.982 54.840 0.133 0.000 0.770 87 L CB -1.126 40.985 42.059 0.087 0.000 0.914 87 L HN 0.523 nan 8.230 nan 0.000 0.439 88 N N 0.536 119.252 118.700 0.027 0.000 2.270 88 N HA -0.190 4.550 4.740 -0.000 0.000 0.181 88 N C 1.792 177.300 175.510 -0.004 0.000 1.016 88 N CA 0.949 53.994 53.050 -0.009 0.000 0.870 88 N CB 0.175 38.654 38.487 -0.014 0.000 0.979 88 N HN 0.441 nan 8.380 nan 0.000 0.431 89 Q N 0.022 119.837 119.800 0.026 0.000 2.291 89 Q HA -0.064 4.276 4.340 -0.000 0.000 0.206 89 Q C 1.357 177.380 176.000 0.039 0.000 0.976 89 Q CA 1.066 56.889 55.803 0.035 0.000 0.875 89 Q CB 0.284 29.047 28.738 0.041 0.000 0.927 89 Q HN 0.360 nan 8.270 nan 0.000 0.450 90 V N -2.889 117.048 119.914 0.039 0.000 3.006 90 V HA 0.205 4.324 4.120 -0.000 0.000 0.357 90 V C 1.299 177.369 176.094 -0.041 0.000 1.377 90 V CA -0.281 62.025 62.300 0.009 0.000 1.198 90 V CB 0.189 32.002 31.823 -0.017 0.000 1.216 90 V HN 0.118 nan 8.190 nan 0.000 0.520 91 K N 0.695 121.037 120.400 -0.097 0.000 2.144 91 K HA -0.232 4.088 4.320 -0.000 0.000 0.209 91 K C 1.464 177.842 176.600 -0.370 0.000 1.047 91 K CA 2.544 58.674 56.287 -0.262 0.000 0.927 91 K CB -0.241 32.013 32.500 -0.410 0.000 0.716 91 K HN 0.698 nan 8.250 nan 0.000 0.454 92 Y N -0.955 119.341 120.300 -0.007 0.000 2.510 92 Y HA 0.142 4.692 4.550 -0.000 0.000 0.273 92 Y C 0.868 176.751 175.900 -0.028 0.000 1.119 92 Y CA -0.043 58.049 58.100 -0.013 0.000 1.286 92 Y CB 0.575 39.029 38.460 -0.009 0.000 1.061 92 Y HN -0.074 nan 8.280 nan 0.000 0.542 93 M N 2.300 121.926 119.600 0.044 0.000 2.746 93 M HA 0.300 4.780 4.480 -0.000 0.000 0.209 93 M C -2.933 173.296 176.300 -0.119 0.000 1.077 93 M CA -1.433 53.851 55.300 -0.027 0.000 0.695 93 M CB 0.461 33.041 32.600 -0.033 0.000 1.416 93 M HN -0.138 nan 8.290 nan 0.000 0.459 94 P HA 0.215 nan 4.420 nan 0.000 0.279 94 P C -1.061 176.124 177.300 -0.192 0.000 1.252 94 P CA -0.231 62.799 63.100 -0.117 0.000 0.811 94 P CB 0.517 32.193 31.700 -0.040 0.000 1.035 95 Y N 0.794 121.093 120.300 -0.001 0.000 2.587 95 Y HA 0.091 4.641 4.550 -0.000 0.000 0.344 95 Y C 1.575 177.471 175.900 -0.006 0.000 1.061 95 Y CA -0.048 58.049 58.100 -0.005 0.000 1.370 95 Y CB -0.210 38.247 38.460 -0.004 0.000 1.163 95 Y HN 0.055 nan 8.280 nan 0.000 0.527 96 M N 6.182 125.846 119.600 0.108 0.000 3.596 96 M HA 0.242 4.722 4.480 -0.000 0.000 0.219 96 M C -0.682 175.664 176.300 0.077 0.000 1.471 96 M CA -0.245 55.096 55.300 0.069 0.000 1.644 96 M CB -1.106 31.517 32.600 0.039 0.000 1.083 96 M HN 0.421 nan 8.290 nan 0.000 0.579 97 V N -1.040 118.926 119.914 0.086 0.000 3.102 97 V HA 0.625 4.745 4.120 -0.000 0.000 0.312 97 V C -1.000 175.129 176.094 0.058 0.000 1.135 97 V CA -0.910 61.432 62.300 0.069 0.000 1.022 97 V CB 2.401 34.261 31.823 0.062 0.000 1.056 97 V HN 0.581 nan 8.190 nan 0.000 0.436 98 Q N 1.832 121.665 119.800 0.056 0.000 2.353 98 Q HA 0.765 5.105 4.340 -0.000 0.000 0.268 98 Q C -1.545 174.490 176.000 0.058 0.000 1.045 98 Q CA -0.612 55.225 55.803 0.057 0.000 0.811 98 Q CB 2.685 31.462 28.738 0.064 0.000 1.305 98 Q HN 0.754 nan 8.270 nan 0.000 0.447 99 L N 2.781 124.038 121.223 0.057 0.000 2.354 99 L HA 0.617 4.957 4.340 -0.000 0.000 0.269 99 L C -0.919 175.999 176.870 0.080 0.000 1.005 99 L CA -0.856 54.020 54.840 0.059 0.000 0.819 99 L CB 1.673 43.751 42.059 0.032 0.000 1.311 99 L HN 0.387 nan 8.230 nan 0.000 0.423 100 L N 2.924 124.202 121.223 0.092 0.000 2.341 100 L HA 0.623 4.963 4.340 -0.000 0.000 0.278 100 L C -0.805 176.140 176.870 0.124 0.000 1.005 100 L CA -0.840 54.066 54.840 0.111 0.000 0.818 100 L CB 2.292 44.410 42.059 0.098 0.000 1.259 100 L HN 0.257 nan 8.230 nan 0.000 0.418 101 V N 1.955 121.964 119.914 0.159 0.000 2.448 101 V HA 0.750 4.870 4.120 -0.000 0.000 0.295 101 V C 0.299 176.527 176.094 0.224 0.000 1.025 101 V CA -0.371 62.027 62.300 0.164 0.000 0.859 101 V CB 1.734 33.624 31.823 0.112 0.000 0.988 101 V HN 0.891 nan 8.190 nan 0.000 0.431 102 G N 2.236 111.155 108.800 0.200 0.000 2.591 102 G HA2 0.852 4.812 3.960 -0.000 0.000 0.306 102 G HA3 0.852 4.812 3.960 -0.000 0.000 0.306 102 G C -0.383 174.649 174.900 0.221 0.000 1.334 102 G CA -0.081 45.145 45.100 0.209 0.000 0.981 102 G HN 1.199 nan 8.290 nan 0.000 0.491 103 G N -0.541 108.400 108.800 0.235 0.000 2.341 103 G HA2 0.466 4.426 3.960 -0.000 0.000 0.299 103 G HA3 0.466 4.426 3.960 -0.000 0.000 0.299 103 G C -1.789 173.240 174.900 0.215 0.000 1.274 103 G CA -0.765 44.474 45.100 0.233 0.000 0.853 103 G HN 0.750 nan 8.290 nan 0.000 0.493 104 I N 1.505 122.193 120.570 0.197 0.000 2.436 104 I HA 0.380 4.550 4.170 -0.000 0.000 0.289 104 I C -0.149 176.004 176.117 0.059 0.000 1.010 104 I CA -0.701 60.654 61.300 0.092 0.000 1.098 104 I CB 2.158 40.162 38.000 0.005 0.000 1.266 104 I HN 0.789 nan 8.210 nan 0.000 0.434 105 D N 1.836 122.294 120.400 0.096 0.000 2.970 105 D HA 0.013 4.653 4.640 -0.000 0.000 0.236 105 D C 1.424 177.719 176.300 -0.009 0.000 1.415 105 D CA 0.478 54.506 54.000 0.046 0.000 1.279 105 D CB -0.374 40.493 40.800 0.111 0.000 0.932 105 D HN 0.457 nan 8.370 nan 0.000 0.216 106 T N -2.318 112.264 114.554 0.046 0.000 3.113 106 T HA 0.565 4.915 4.350 -0.000 0.000 0.256 106 T C 0.620 175.312 174.700 -0.013 0.000 1.131 106 T CA 0.200 62.308 62.100 0.013 0.000 1.074 106 T CB -0.170 68.721 68.868 0.039 0.000 0.944 106 T HN 0.577 nan 8.240 nan 0.000 0.516 107 A N 1.096 123.895 122.820 -0.035 0.000 2.608 107 A HA 0.699 5.019 4.320 -0.000 0.000 0.292 107 A C -3.306 174.072 177.584 -0.343 0.000 1.066 107 A CA -1.796 50.140 52.037 -0.168 0.000 0.676 107 A CB 0.814 19.706 19.000 -0.179 0.000 1.277 107 A HN 0.047 nan 8.150 nan 0.000 0.413 108 P HA 0.478 nan 4.420 nan 0.000 0.275 108 P C -1.090 175.909 177.300 -0.502 0.000 1.227 108 P CA 0.395 63.337 63.100 -0.263 0.000 0.781 108 P CB 0.388 32.014 31.700 -0.122 0.000 0.906 109 H N -0.016 119.090 119.070 0.060 0.000 2.974 109 H HA 0.404 4.959 4.556 -0.000 0.000 0.366 109 H C -1.132 174.217 175.328 0.034 0.000 1.155 109 H CA -0.688 55.374 56.048 0.023 0.000 1.186 109 H CB 1.815 31.684 29.762 0.177 0.000 1.799 109 H HN 0.065 nan 8.280 nan 0.000 0.541 110 V N 3.877 123.801 119.914 0.016 0.000 2.487 110 V HA 0.328 4.448 4.120 -0.000 0.000 0.298 110 V C -0.773 175.228 176.094 -0.154 0.000 1.028 110 V CA -0.560 61.755 62.300 0.025 0.000 0.860 110 V CB 1.150 32.977 31.823 0.006 0.000 0.991 110 V HN 0.456 nan 8.190 nan 0.000 0.427 111 F N 2.167 122.150 119.950 0.056 0.000 2.508 111 F HA 0.631 5.158 4.527 -0.000 0.000 0.325 111 F C 0.522 176.341 175.800 0.032 0.000 1.090 111 F CA -0.457 57.561 58.000 0.030 0.000 0.945 111 F CB 2.226 41.232 39.000 0.009 0.000 1.156 111 F HN 0.388 nan 8.300 nan 0.000 0.463 112 S N 3.441 119.256 115.700 0.192 0.000 2.498 112 S HA 0.783 5.253 4.470 -0.000 0.000 0.317 112 S C -0.995 173.680 174.600 0.124 0.000 1.090 112 S CA -0.384 57.895 58.200 0.132 0.000 1.089 112 S CB 0.040 63.295 63.200 0.093 0.000 0.997 112 S HN 0.433 nan 8.310 nan 0.000 0.470 113 I N 4.518 125.146 120.570 0.097 0.000 2.436 113 I HA 0.396 4.566 4.170 -0.000 0.000 0.289 113 I C -0.309 175.838 176.117 0.050 0.000 1.010 113 I CA -0.661 60.679 61.300 0.066 0.000 1.098 113 I CB 2.081 40.106 38.000 0.042 0.000 1.266 113 I HN 0.643 nan 8.210 nan 0.000 0.434 114 D N 4.726 125.150 120.400 0.040 0.000 2.437 114 D HA 0.489 5.129 4.640 -0.000 0.000 0.259 114 D C 0.962 177.281 176.300 0.032 0.000 1.118 114 D CA -0.707 53.314 54.000 0.034 0.000 1.017 114 D CB 1.081 41.896 40.800 0.025 0.000 1.120 114 D HN 0.489 nan 8.370 nan 0.000 0.541 115 A N -0.317 122.523 122.820 0.033 0.000 2.178 115 A HA 0.204 4.524 4.320 -0.000 0.000 0.218 115 A C 1.767 179.363 177.584 0.020 0.000 1.157 115 A CA 1.395 53.458 52.037 0.042 0.000 0.689 115 A CB -0.938 18.085 19.000 0.039 0.000 0.787 115 A HN 0.666 nan 8.150 nan 0.000 0.465 116 A N -1.957 120.860 122.820 -0.006 0.000 2.387 116 A HA 0.468 4.788 4.320 -0.000 0.000 0.234 116 A C 1.545 179.117 177.584 -0.019 0.000 1.253 116 A CA 0.899 52.914 52.037 -0.037 0.000 0.894 116 A CB -0.685 18.277 19.000 -0.064 0.000 0.963 116 A HN 1.750 nan 8.150 nan 0.000 0.508 117 G N -0.986 107.816 108.800 0.003 0.000 2.143 117 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.248 117 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.248 117 G C 0.643 175.545 174.900 0.003 0.000 0.991 117 G CA 0.155 45.257 45.100 0.003 0.000 0.689 117 G HN 1.422 nan 8.290 nan 0.000 0.522 118 G N -0.208 108.596 108.800 0.007 0.000 2.354 118 G HA2 0.536 4.496 3.960 -0.000 0.000 0.266 118 G HA3 0.536 4.496 3.960 -0.000 0.000 0.266 118 G C 0.080 175.001 174.900 0.035 0.000 1.242 118 G CA 0.917 46.027 45.100 0.015 0.000 0.923 118 G HN 1.220 nan 8.290 nan 0.000 0.476 119 S N 1.559 117.289 115.700 0.050 0.000 2.707 119 S HA 0.606 5.076 4.470 -0.000 0.000 0.303 119 S C -0.681 174.008 174.600 0.148 0.000 1.132 119 S CA -0.588 57.672 58.200 0.099 0.000 1.046 119 S CB 1.248 64.490 63.200 0.070 0.000 1.004 119 S HN 0.514 nan 8.310 nan 0.000 0.483 120 V N 4.616 124.625 119.914 0.158 0.000 2.638 120 V HA 0.488 4.608 4.120 -0.000 0.000 0.306 120 V C 0.014 176.113 176.094 0.008 0.000 1.052 120 V CA -0.905 61.451 62.300 0.094 0.000 0.885 120 V CB 1.790 33.626 31.823 0.021 0.000 0.999 120 V HN 0.921 nan 8.190 nan 0.000 0.424 121 E N 2.819 122.922 120.200 -0.162 0.000 2.354 121 E HA 0.339 4.689 4.350 -0.000 0.000 0.269 121 E C -1.161 175.253 176.600 -0.310 0.000 1.036 121 E CA -0.133 55.922 56.400 -0.574 0.000 0.876 121 E CB 0.955 30.229 29.700 -0.710 0.000 1.009 121 E HN 0.735 nan 8.360 nan 0.000 0.416 122 D N 2.323 122.539 120.400 -0.307 0.000 2.570 122 D HA 0.135 4.775 4.640 -0.000 0.000 0.244 122 D C 0.921 177.082 176.300 -0.230 0.000 1.178 122 D CA -0.543 53.315 54.000 -0.237 0.000 0.881 122 D CB 1.334 42.012 40.800 -0.203 0.000 1.453 122 D HN 0.537 nan 8.370 nan 0.000 0.447 123 I N -0.763 119.648 120.570 -0.264 0.000 2.439 123 I HA 0.062 4.232 4.170 -0.000 0.000 0.251 123 I C 0.068 176.060 176.117 -0.209 0.000 1.139 123 I CA 0.765 61.939 61.300 -0.210 0.000 1.438 123 I CB -0.159 37.748 38.000 -0.155 0.000 1.085 123 I HN 0.280 nan 8.210 nan 0.000 0.427 124 Y N 0.114 120.258 120.300 -0.260 0.000 2.625 124 Y HA 0.884 5.434 4.550 -0.000 0.000 0.338 124 Y C -0.919 174.898 175.900 -0.138 0.000 1.123 124 Y CA -1.437 56.507 58.100 -0.260 0.000 1.046 124 Y CB 0.738 38.922 38.460 -0.460 0.000 1.299 124 Y HN 0.093 nan 8.280 nan 0.000 0.464 125 A N 0.937 123.829 122.820 0.121 0.000 2.605 125 A HA 0.774 5.094 4.320 -0.000 0.000 0.294 125 A C -1.516 176.014 177.584 -0.090 0.000 1.062 125 A CA -0.263 51.820 52.037 0.076 0.000 0.682 125 A CB 1.532 20.581 19.000 0.082 0.000 1.278 125 A HN 1.154 nan 8.150 nan 0.000 0.410 126 S N -0.532 115.076 115.700 -0.154 0.000 2.546 126 S HA 0.887 5.357 4.470 -0.000 0.000 0.274 126 S C -0.401 174.242 174.600 0.073 0.000 1.121 126 S CA 0.354 58.454 58.200 -0.166 0.000 0.887 126 S CB 1.624 64.528 63.200 -0.492 0.000 1.094 126 S HN 1.982 nan 8.310 nan 0.000 0.474 127 T N 0.151 114.742 114.554 0.061 0.000 2.887 127 T HA 0.926 5.276 4.350 -0.000 0.000 0.292 127 T C 0.363 175.112 174.700 0.082 0.000 1.087 127 T CA 0.024 62.179 62.100 0.092 0.000 1.009 127 T CB 0.858 69.777 68.868 0.084 0.000 1.203 127 T HN 1.982 nan 8.240 nan 0.000 0.518 128 G N 0.678 109.529 108.800 0.085 0.000 2.712 128 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.683 128 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.683 128 G C 0.701 175.657 174.900 0.093 0.000 1.320 128 G CA 0.415 45.564 45.100 0.083 0.000 0.847 128 G HN 1.907 nan 8.290 nan 0.000 0.553 129 S N -1.025 114.733 115.700 0.098 0.000 2.419 129 S HA 0.076 4.546 4.470 -0.000 0.000 0.233 129 S C 2.365 177.076 174.600 0.185 0.000 1.016 129 S CA 1.959 60.229 58.200 0.117 0.000 0.974 129 S CB -0.195 63.074 63.200 0.115 0.000 0.786 129 S HN 2.127 nan 8.310 nan 0.000 0.492 130 G N 1.512 110.435 108.800 0.204 0.000 2.813 130 G HA2 0.042 4.002 3.960 -0.000 0.000 0.209 130 G HA3 0.042 4.002 3.960 -0.000 0.000 0.209 130 G C 1.508 176.570 174.900 0.271 0.000 1.150 130 G CA 0.566 45.869 45.100 0.339 0.000 0.785 130 G HN 0.699 nan 8.290 nan 0.000 0.535 131 S N 1.911 117.697 115.700 0.144 0.000 2.383 131 S HA -0.085 4.385 4.470 -0.000 0.000 0.229 131 S C 0.430 175.120 174.600 0.150 0.000 1.030 131 S CA 1.414 59.686 58.200 0.121 0.000 1.002 131 S CB -1.117 62.183 63.200 0.168 0.000 0.829 131 S HN 0.330 nan 8.310 nan 0.000 0.467 132 P HA -0.026 nan 4.420 nan 0.000 0.218 132 P C 1.008 178.215 177.300 -0.155 0.000 1.149 132 P CA 0.948 63.979 63.100 -0.115 0.000 0.817 132 P CB -0.359 31.114 31.700 -0.378 0.000 0.785 133 F N -0.322 119.679 119.950 0.086 0.000 2.134 133 F HA -0.125 4.402 4.527 -0.000 0.000 0.299 133 F C 2.530 178.345 175.800 0.026 0.000 1.097 133 F CA 0.885 58.914 58.000 0.049 0.000 1.264 133 F CB -1.939 37.078 39.000 0.028 0.000 1.001 133 F HN -0.271 nan 8.300 nan 0.000 0.479 134 V N -0.927 119.078 119.914 0.153 0.000 2.295 134 V HA -0.322 3.798 4.120 -0.000 0.000 0.246 134 V C 2.131 178.182 176.094 -0.071 0.000 1.049 134 V CA 1.773 64.067 62.300 -0.011 0.000 1.024 134 V CB -0.880 30.877 31.823 -0.110 0.000 0.648 134 V HN 0.250 nan 8.190 nan 0.000 0.447 135 Y N 1.407 121.714 120.300 0.011 0.000 2.193 135 Y HA -0.188 4.362 4.550 -0.000 0.000 0.285 135 Y C 2.484 178.391 175.900 0.012 0.000 1.166 135 Y CA 1.607 59.720 58.100 0.022 0.000 1.181 135 Y CB -1.183 37.297 38.460 0.033 0.000 0.976 135 Y HN 0.270 nan 8.280 nan 0.000 0.520 136 G N -0.562 108.329 108.800 0.151 0.000 2.480 136 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.216 136 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.216 136 G C 1.846 176.786 174.900 0.066 0.000 1.200 136 G CA 1.574 46.736 45.100 0.103 0.000 0.782 136 G HN 0.276 nan 8.290 nan 0.000 0.554 137 V N 1.149 121.089 119.914 0.043 0.000 2.287 137 V HA -0.175 3.945 4.120 -0.000 0.000 0.248 137 V C 2.946 179.015 176.094 -0.042 0.000 1.053 137 V CA 1.735 64.038 62.300 0.004 0.000 1.027 137 V CB -0.553 31.266 31.823 -0.008 0.000 0.646 137 V HN 0.345 nan 8.190 nan 0.000 0.447 138 L N -0.631 120.514 121.223 -0.130 0.000 2.093 138 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 138 L C 2.736 179.526 176.870 -0.135 0.000 1.085 138 L CA 1.224 55.885 54.840 -0.299 0.000 0.755 138 L CB -0.680 40.878 42.059 -0.834 0.000 0.904 138 L HN 0.326 nan 8.230 nan 0.000 0.435 139 E N 0.394 120.613 120.200 0.031 0.000 2.058 139 E HA -0.180 4.170 4.350 -0.000 0.000 0.194 139 E C 2.368 179.031 176.600 0.104 0.000 0.997 139 E CA 1.853 58.340 56.400 0.145 0.000 0.801 139 E CB -0.117 29.674 29.700 0.153 0.000 0.746 139 E HN 0.555 nan 8.360 nan 0.000 0.450 140 S N -0.035 115.703 115.700 0.064 0.000 2.446 140 S HA -0.026 4.444 4.470 -0.000 0.000 0.225 140 S C 1.789 176.414 174.600 0.041 0.000 1.016 140 S CA 0.537 58.767 58.200 0.051 0.000 0.943 140 S CB 0.053 63.276 63.200 0.038 0.000 0.786 140 S HN 0.201 nan 8.310 nan 0.000 0.508 141 Q N -0.889 118.931 119.800 0.033 0.000 2.369 141 Q HA 0.298 4.638 4.340 -0.000 0.000 0.254 141 Q C -0.308 175.702 176.000 0.016 0.000 0.858 141 Q CA -0.299 55.511 55.803 0.013 0.000 0.961 141 Q CB 0.298 29.033 28.738 -0.006 0.000 1.119 141 Q HN 0.643 nan 8.270 nan 0.000 0.538 142 Y N 1.622 121.868 120.300 -0.089 0.000 2.511 142 Y HA 0.161 4.711 4.550 -0.000 0.000 0.332 142 Y C -0.425 175.475 175.900 -0.000 0.000 1.177 142 Y CA 0.328 58.376 58.100 -0.086 0.000 1.422 142 Y CB 0.931 39.270 38.460 -0.202 0.000 1.271 142 Y HN -0.193 nan 8.280 nan 0.000 0.550 143 S N 4.245 119.413 115.700 -0.887 0.000 2.571 143 S HA 0.253 4.723 4.470 -0.000 0.000 0.284 143 S C 0.329 174.364 174.600 -0.941 0.000 1.128 143 S CA -0.698 57.114 58.200 -0.646 0.000 0.970 143 S CB 1.335 64.361 63.200 -0.291 0.000 1.039 143 S HN 0.919 nan 8.310 nan 0.000 0.485 144 E N 2.581 122.491 120.200 -0.484 0.000 2.219 144 E HA -0.153 4.197 4.350 -0.000 0.000 0.198 144 E C 0.974 177.485 176.600 -0.148 0.000 0.998 144 E CA 1.267 57.561 56.400 -0.176 0.000 0.818 144 E CB 0.047 29.761 29.700 0.023 0.000 0.741 144 E HN 0.590 nan 8.360 nan 0.000 0.477 145 K N -0.159 120.147 120.400 -0.157 0.000 2.444 145 K HA 0.116 4.436 4.320 -0.000 0.000 0.193 145 K C 0.343 176.875 176.600 -0.114 0.000 1.024 145 K CA -0.143 56.082 56.287 -0.103 0.000 1.077 145 K CB 0.188 32.642 32.500 -0.077 0.000 0.833 145 K HN 0.106 nan 8.250 nan 0.000 0.517 146 M N 1.849 121.346 119.600 -0.171 0.000 2.252 146 M HA -0.046 4.434 4.480 -0.000 0.000 0.329 146 M C 0.825 177.076 176.300 -0.081 0.000 1.101 146 M CA 0.443 55.661 55.300 -0.136 0.000 1.117 146 M CB 0.454 32.947 32.600 -0.179 0.000 1.563 146 M HN 0.150 nan 8.290 nan 0.000 0.445 147 T N -0.706 113.812 114.554 -0.060 0.000 2.849 147 T HA 0.242 4.592 4.350 -0.000 0.000 0.284 147 T C 1.187 175.868 174.700 -0.033 0.000 1.004 147 T CA -1.160 60.916 62.100 -0.040 0.000 1.021 147 T CB 0.864 69.712 68.868 -0.033 0.000 1.013 147 T HN 0.437 nan 8.240 nan 0.000 0.527 148 V N 1.293 121.193 119.914 -0.023 0.000 2.278 148 V HA -0.218 3.902 4.120 -0.000 0.000 0.251 148 V C 2.555 178.636 176.094 -0.022 0.000 1.062 148 V CA 2.369 64.658 62.300 -0.019 0.000 1.038 148 V CB -0.855 30.959 31.823 -0.016 0.000 0.646 148 V HN 0.893 nan 8.190 nan 0.000 0.447 149 D N -0.198 120.187 120.400 -0.024 0.000 2.144 149 D HA -0.167 4.473 4.640 -0.000 0.000 0.199 149 D C 2.259 178.543 176.300 -0.027 0.000 0.984 149 D CA 1.613 55.599 54.000 -0.024 0.000 0.834 149 D CB -0.223 40.563 40.800 -0.022 0.000 0.955 149 D HN 0.800 nan 8.370 nan 0.000 0.465 150 E N -0.051 120.130 120.200 -0.032 0.000 2.216 150 E HA -0.017 4.333 4.350 -0.000 0.000 0.192 150 E C 2.198 178.776 176.600 -0.036 0.000 0.988 150 E CA 0.927 57.304 56.400 -0.038 0.000 0.834 150 E CB -0.474 29.197 29.700 -0.047 0.000 0.772 150 E HN 0.172 nan 8.360 nan 0.000 0.479 151 G N 1.823 110.605 108.800 -0.030 0.000 2.418 151 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.217 151 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.217 151 G C 1.735 176.629 174.900 -0.009 0.000 1.158 151 G CA 0.910 46.005 45.100 -0.009 0.000 0.771 151 G HN 0.189 nan 8.290 nan 0.000 0.545 152 V N 1.275 121.178 119.914 -0.019 0.000 2.295 152 V HA -0.149 3.971 4.120 -0.000 0.000 0.246 152 V C 2.588 178.667 176.094 -0.025 0.000 1.049 152 V CA 2.171 64.456 62.300 -0.024 0.000 1.024 152 V CB -0.386 31.419 31.823 -0.029 0.000 0.648 152 V HN 0.266 nan 8.190 nan 0.000 0.447 153 D N -0.186 120.199 120.400 -0.025 0.000 2.149 153 D HA -0.160 4.480 4.640 -0.000 0.000 0.198 153 D C 1.942 178.227 176.300 -0.025 0.000 0.990 153 D CA 1.186 55.171 54.000 -0.025 0.000 0.839 153 D CB -0.283 40.502 40.800 -0.025 0.000 0.948 153 D HN 0.358 nan 8.370 nan 0.000 0.460 154 L N 0.907 122.115 121.223 -0.025 0.000 2.017 154 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 154 L C 2.374 179.225 176.870 -0.033 0.000 1.073 154 L CA 1.424 56.249 54.840 -0.025 0.000 0.745 154 L CB -0.660 41.391 42.059 -0.014 0.000 0.894 154 L HN 0.065 nan 8.230 nan 0.000 0.432 155 V N -2.580 117.315 119.914 -0.031 0.000 2.515 155 V HA -0.181 3.939 4.120 -0.000 0.000 0.250 155 V C 2.404 178.477 176.094 -0.035 0.000 1.058 155 V CA 1.798 64.074 62.300 -0.040 0.000 1.064 155 V CB -0.901 30.900 31.823 -0.036 0.000 0.675 155 V HN 0.430 nan 8.190 nan 0.000 0.461 156 I N 0.072 120.625 120.570 -0.029 0.000 2.202 156 I HA -0.162 4.008 4.170 -0.000 0.000 0.242 156 I C 3.096 179.198 176.117 -0.025 0.000 1.091 156 I CA 1.838 63.122 61.300 -0.026 0.000 1.368 156 I CB -0.388 37.597 38.000 -0.025 0.000 1.058 156 I HN 0.187 nan 8.210 nan 0.000 0.410 157 R N 0.519 121.004 120.500 -0.025 0.000 2.091 157 R HA -0.172 4.168 4.340 -0.000 0.000 0.238 157 R C 2.417 178.705 176.300 -0.020 0.000 1.136 157 R CA 1.609 57.696 56.100 -0.022 0.000 0.959 157 R CB -0.482 29.805 30.300 -0.021 0.000 0.856 157 R HN 0.389 nan 8.270 nan 0.000 0.437 158 A N 1.072 123.876 122.820 -0.027 0.000 1.877 158 A HA -0.132 4.188 4.320 -0.000 0.000 0.216 158 A C 2.134 179.712 177.584 -0.009 0.000 1.186 158 A CA 1.222 53.244 52.037 -0.025 0.000 0.620 158 A CB -0.436 18.525 19.000 -0.064 0.000 0.822 158 A HN 0.189 nan 8.150 nan 0.000 0.443 159 I N -0.237 120.323 120.570 -0.017 0.000 2.394 159 I HA -0.181 3.989 4.170 -0.000 0.000 0.251 159 I C 2.557 178.665 176.117 -0.015 0.000 1.136 159 I CA 1.150 62.444 61.300 -0.009 0.000 1.425 159 I CB -0.202 37.789 38.000 -0.014 0.000 1.079 159 I HN 0.208 nan 8.210 nan 0.000 0.425 160 S N 0.865 116.553 115.700 -0.021 0.000 2.383 160 S HA -0.184 4.286 4.470 -0.000 0.000 0.229 160 S C 2.257 176.833 174.600 -0.041 0.000 1.030 160 S CA 1.405 59.588 58.200 -0.029 0.000 1.002 160 S CB -0.314 62.870 63.200 -0.026 0.000 0.829 160 S HN 0.554 nan 8.310 nan 0.000 0.467 161 A N 1.690 124.492 122.820 -0.030 0.000 1.873 161 A HA 0.160 4.480 4.320 -0.000 0.000 0.215 161 A C 2.399 179.922 177.584 -0.102 0.000 1.186 161 A CA 1.643 53.655 52.037 -0.041 0.000 0.616 161 A CB -1.246 17.761 19.000 0.011 0.000 0.823 161 A HN 0.506 nan 8.150 nan 0.000 0.442 162 A N 0.002 122.804 122.820 -0.030 0.000 1.892 162 A HA -0.251 4.069 4.320 -0.000 0.000 0.218 162 A C 2.104 179.590 177.584 -0.163 0.000 1.188 162 A CA 2.132 54.144 52.037 -0.042 0.000 0.631 162 A CB -0.565 18.505 19.000 0.115 0.000 0.822 162 A HN 0.552 nan 8.150 nan 0.000 0.447 163 K N -0.880 119.465 120.400 -0.091 0.000 2.152 163 K HA -0.154 4.166 4.320 -0.000 0.000 0.206 163 K C 2.216 178.739 176.600 -0.128 0.000 1.048 163 K CA 1.363 57.599 56.287 -0.085 0.000 0.933 163 K CB -0.106 32.365 32.500 -0.049 0.000 0.721 163 K HN 0.420 nan 8.250 nan 0.000 0.447 164 Q N -0.005 119.700 119.800 -0.158 0.000 2.224 164 Q HA -0.060 4.280 4.340 -0.000 0.000 0.203 164 Q C 1.503 177.358 176.000 -0.241 0.000 0.970 164 Q CA 1.178 56.884 55.803 -0.161 0.000 0.865 164 Q CB 0.306 28.964 28.738 -0.134 0.000 0.922 164 Q HN 0.190 nan 8.270 nan 0.000 0.445 165 R N -0.198 120.037 120.500 -0.440 0.000 2.487 165 R HA 0.139 4.479 4.340 -0.000 0.000 0.272 165 R C -0.346 175.609 176.300 -0.574 0.000 0.928 165 R CA 0.032 55.752 56.100 -0.634 0.000 1.077 165 R CB 0.688 30.284 30.300 -1.173 0.000 1.265 165 R HN 0.054 nan 8.270 nan 0.000 0.537 166 D N 0.525 120.694 120.400 -0.385 0.000 2.453 166 D HA 0.069 4.709 4.640 -0.000 0.000 0.238 166 D C 0.877 177.155 176.300 -0.036 0.000 1.088 166 D CA -0.193 53.753 54.000 -0.089 0.000 0.854 166 D CB 1.401 42.240 40.800 0.065 0.000 1.076 166 D HN -0.044 nan 8.370 nan 0.000 0.533 167 S N 2.360 118.057 115.700 -0.005 0.000 2.507 167 S HA -0.072 4.398 4.470 -0.000 0.000 0.235 167 S C 1.677 176.292 174.600 0.025 0.000 0.988 167 S CA 0.524 58.726 58.200 0.003 0.000 0.944 167 S CB -0.014 63.191 63.200 0.009 0.000 0.762 167 S HN 0.414 nan 8.310 nan 0.000 0.526 168 A N 0.526 123.373 122.820 0.044 0.000 2.251 168 A HA 0.521 4.841 4.320 -0.000 0.000 0.209 168 A C 0.818 178.432 177.584 0.051 0.000 1.187 168 A CA -0.255 51.814 52.037 0.054 0.000 0.823 168 A CB -0.052 18.988 19.000 0.067 0.000 0.846 168 A HN 0.403 nan 8.150 nan 0.000 0.486 169 S N -1.156 114.567 115.700 0.037 0.000 2.532 169 S HA 0.789 5.259 4.470 -0.000 0.000 0.301 169 S C 0.065 174.672 174.600 0.012 0.000 1.083 169 S CA 0.020 58.238 58.200 0.030 0.000 1.025 169 S CB 1.882 65.101 63.200 0.030 0.000 1.056 169 S HN 1.104 nan 8.310 nan 0.000 0.494 170 G N -0.105 108.703 108.800 0.013 0.000 2.313 170 G HA2 0.596 4.556 3.960 -0.000 0.000 0.296 170 G HA3 0.596 4.556 3.960 -0.000 0.000 0.296 170 G C -0.322 174.584 174.900 0.010 0.000 1.356 170 G CA 0.406 45.509 45.100 0.006 0.000 0.833 170 G HN 1.512 nan 8.290 nan 0.000 0.552 171 G N -1.212 107.592 108.800 0.006 0.000 2.728 171 G HA2 0.335 4.295 3.960 -0.000 0.000 0.294 171 G HA3 0.335 4.295 3.960 -0.000 0.000 0.294 171 G C 0.099 174.998 174.900 -0.002 0.000 1.342 171 G CA 0.508 45.612 45.100 0.007 0.000 0.866 171 G HN 2.139 nan 8.290 nan 0.000 0.534 172 M N -0.003 119.595 119.600 -0.004 0.000 2.248 172 M HA 0.579 5.059 4.480 -0.000 0.000 0.337 172 M C 0.556 176.847 176.300 -0.016 0.000 1.121 172 M CA -0.295 54.999 55.300 -0.011 0.000 1.155 172 M CB 0.071 32.664 32.600 -0.012 0.000 1.514 172 M HN 0.443 nan 8.290 nan 0.000 0.452 173 I N 3.988 124.547 120.570 -0.019 0.000 2.325 173 I HA 0.171 4.341 4.170 -0.000 0.000 0.291 173 I C -0.503 175.596 176.117 -0.030 0.000 1.019 173 I CA -0.409 60.877 61.300 -0.023 0.000 1.302 173 I CB 0.667 38.654 38.000 -0.022 0.000 1.401 173 I HN 0.558 nan 8.210 nan 0.000 0.485 174 D N 5.876 126.254 120.400 -0.036 0.000 2.198 174 D HA 0.510 5.150 4.640 -0.000 0.000 0.245 174 D C -0.747 175.524 176.300 -0.047 0.000 1.079 174 D CA 0.045 54.017 54.000 -0.046 0.000 0.854 174 D CB 1.940 42.703 40.800 -0.063 0.000 1.148 174 D HN 0.045 nan 8.370 nan 0.000 0.456 175 V N 1.189 121.071 119.914 -0.054 0.000 2.760 175 V HA 0.820 4.940 4.120 -0.000 0.000 0.309 175 V C -0.391 175.639 176.094 -0.106 0.000 1.077 175 V CA -0.941 61.319 62.300 -0.068 0.000 0.910 175 V CB 1.805 33.593 31.823 -0.058 0.000 1.008 175 V HN 0.661 nan 8.190 nan 0.000 0.424 176 A N 3.743 126.466 122.820 -0.161 0.000 2.365 176 A HA 0.940 5.260 4.320 -0.000 0.000 0.318 176 A C -1.066 176.346 177.584 -0.288 0.000 1.091 176 A CA -0.633 51.205 52.037 -0.331 0.000 0.763 176 A CB 1.930 20.533 19.000 -0.661 0.000 1.248 176 A HN 0.712 nan 8.150 nan 0.000 0.442 177 V N 2.858 122.599 119.914 -0.288 0.000 2.495 177 V HA 0.475 4.595 4.120 -0.000 0.000 0.298 177 V C -0.504 175.481 176.094 -0.182 0.000 1.031 177 V CA -0.223 61.974 62.300 -0.171 0.000 0.871 177 V CB 1.432 33.198 31.823 -0.095 0.000 0.988 177 V HN 0.710 nan 8.190 nan 0.000 0.432 178 I N 4.607 125.128 120.570 -0.081 0.000 2.389 178 I HA 0.632 4.802 4.170 -0.000 0.000 0.288 178 I C 0.041 176.208 176.117 0.083 0.000 0.999 178 I CA -0.209 61.107 61.300 0.026 0.000 1.129 178 I CB 2.004 40.068 38.000 0.106 0.000 1.288 178 I HN 0.749 nan 8.210 nan 0.000 0.444 179 T N 1.001 115.635 114.554 0.134 0.000 2.896 179 T HA 0.447 4.797 4.350 -0.000 0.000 0.297 179 T C 0.511 175.332 174.700 0.201 0.000 1.108 179 T CA -0.886 61.283 62.100 0.115 0.000 1.004 179 T CB 2.605 71.511 68.868 0.065 0.000 1.159 179 T HN 0.492 nan 8.240 nan 0.000 0.499 180 R N 0.977 121.514 120.500 0.062 0.000 2.081 180 R HA 0.014 4.354 4.340 -0.000 0.000 0.235 180 R C 2.303 178.686 176.300 0.139 0.000 1.131 180 R CA 1.942 58.022 56.100 -0.034 0.000 0.960 180 R CB -0.434 29.794 30.300 -0.120 0.000 0.856 180 R HN 0.782 nan 8.270 nan 0.000 0.436 181 K N -0.512 119.946 120.400 0.097 0.000 2.025 181 K HA -0.110 4.210 4.320 -0.000 0.000 0.207 181 K C 0.580 177.252 176.600 0.119 0.000 1.049 181 K CA 1.906 58.249 56.287 0.093 0.000 0.933 181 K CB 0.092 32.623 32.500 0.051 0.000 0.714 181 K HN 0.164 nan 8.250 nan 0.000 0.438 182 D N -0.471 120.001 120.400 0.121 0.000 2.379 182 D HA 0.136 4.776 4.640 -0.000 0.000 0.208 182 D C 0.840 177.203 176.300 0.106 0.000 1.065 182 D CA 0.830 54.887 54.000 0.094 0.000 0.848 182 D CB 0.919 41.751 40.800 0.053 0.000 0.949 182 D HN 0.477 nan 8.370 nan 0.000 0.509 183 G N 1.171 110.088 108.800 0.196 0.000 2.553 183 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.242 183 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.242 183 G C -0.665 174.308 174.900 0.121 0.000 1.277 183 G CA -0.368 44.776 45.100 0.074 0.000 0.910 183 G HN 0.258 nan 8.290 nan 0.000 0.576 184 Y N 0.518 120.778 120.300 -0.067 0.000 2.350 184 Y HA 0.574 5.124 4.550 -0.000 0.000 0.340 184 Y C 0.172 176.062 175.900 -0.016 0.000 1.006 184 Y CA -0.598 57.493 58.100 -0.015 0.000 1.166 184 Y CB 1.162 39.602 38.460 -0.033 0.000 1.168 184 Y HN 0.570 nan 8.280 nan 0.000 0.502 185 V N 7.244 127.038 119.914 -0.200 0.000 2.443 185 V HA 0.244 4.364 4.120 -0.000 0.000 0.293 185 V C -0.448 175.517 176.094 -0.215 0.000 1.021 185 V CA -0.999 61.243 62.300 -0.096 0.000 0.848 185 V CB 1.431 33.221 31.823 -0.054 0.000 0.998 185 V HN 0.720 nan 8.190 nan 0.000 0.424 186 Q N 4.036 123.797 119.800 -0.065 0.000 2.288 186 Q HA 0.462 4.802 4.340 -0.000 0.000 0.258 186 Q C -0.745 175.227 176.000 -0.046 0.000 0.957 186 Q CA -0.425 55.342 55.803 -0.061 0.000 0.919 186 Q CB 1.077 29.847 28.738 0.054 0.000 1.185 186 Q HN 0.649 nan 8.270 nan 0.000 0.408 187 L N 6.091 127.276 121.223 -0.063 0.000 2.416 187 L HA 0.248 4.588 4.340 -0.000 0.000 0.272 187 L C -1.953 174.900 176.870 -0.028 0.000 1.161 187 L CA -1.918 52.896 54.840 -0.044 0.000 0.845 187 L CB 0.054 42.084 42.059 -0.048 0.000 1.119 187 L HN 0.475 nan 8.230 nan 0.000 0.464 188 P HA 0.051 nan 4.420 nan 0.000 0.268 188 P C 0.654 177.944 177.300 -0.017 0.000 1.205 188 P CA -0.111 62.980 63.100 -0.015 0.000 0.771 188 P CB 0.633 32.326 31.700 -0.011 0.000 0.858 189 T N 1.220 115.764 114.554 -0.016 0.000 2.759 189 T HA -0.216 4.134 4.350 -0.000 0.000 0.269 189 T C 1.241 175.932 174.700 -0.015 0.000 1.042 189 T CA 2.222 64.313 62.100 -0.016 0.000 1.140 189 T CB -0.834 68.025 68.868 -0.014 0.000 0.864 189 T HN 0.702 nan 8.240 nan 0.000 0.455 190 D N 0.535 120.928 120.400 -0.012 0.000 2.224 190 D HA -0.134 4.506 4.640 -0.000 0.000 0.205 190 D C 2.042 178.335 176.300 -0.012 0.000 0.965 190 D CA 0.870 54.864 54.000 -0.011 0.000 0.852 190 D CB -0.388 40.407 40.800 -0.009 0.000 0.947 190 D HN 0.449 nan 8.370 nan 0.000 0.494 191 Q N -0.123 119.668 119.800 -0.014 0.000 2.079 191 Q HA -0.128 4.211 4.340 -0.000 0.000 0.200 191 Q C 1.856 177.845 176.000 -0.018 0.000 0.974 191 Q CA 1.088 56.882 55.803 -0.016 0.000 0.840 191 Q CB 0.028 28.756 28.738 -0.018 0.000 0.898 191 Q HN 0.288 nan 8.270 nan 0.000 0.430 192 I N 1.225 121.783 120.570 -0.020 0.000 2.226 192 I HA -0.221 3.949 4.170 -0.000 0.000 0.245 192 I C 2.044 178.150 176.117 -0.018 0.000 1.100 192 I CA 1.491 62.778 61.300 -0.021 0.000 1.374 192 I CB -1.263 36.723 38.000 -0.024 0.000 1.057 192 I HN 0.326 nan 8.210 nan 0.000 0.413 193 E N 0.391 120.581 120.200 -0.016 0.000 2.077 193 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 193 E C 2.360 178.952 176.600 -0.013 0.000 0.989 193 E CA 1.654 58.046 56.400 -0.014 0.000 0.800 193 E CB -0.100 29.593 29.700 -0.012 0.000 0.746 193 E HN 0.354 nan 8.360 nan 0.000 0.452 194 S N 0.545 116.237 115.700 -0.013 0.000 2.353 194 S HA -0.212 4.257 4.470 -0.000 0.000 0.222 194 S C 1.935 176.526 174.600 -0.014 0.000 1.035 194 S CA 1.380 59.572 58.200 -0.013 0.000 1.025 194 S CB -0.060 63.133 63.200 -0.012 0.000 0.902 194 S HN 0.138 nan 8.310 nan 0.000 0.440 195 R N 0.216 120.706 120.500 -0.016 0.000 2.105 195 R HA 0.021 4.361 4.340 -0.000 0.000 0.239 195 R C 2.315 178.605 176.300 -0.017 0.000 1.135 195 R CA 1.766 57.855 56.100 -0.017 0.000 0.967 195 R CB -0.535 29.753 30.300 -0.019 0.000 0.861 195 R HN 0.478 nan 8.270 nan 0.000 0.442 196 I N 0.394 120.954 120.570 -0.017 0.000 2.208 196 I HA -0.304 3.866 4.170 -0.000 0.000 0.245 196 I C 2.463 178.572 176.117 -0.015 0.000 1.097 196 I CA 1.446 62.736 61.300 -0.016 0.000 1.363 196 I CB -0.164 37.826 38.000 -0.016 0.000 1.051 196 I HN 0.139 nan 8.210 nan 0.000 0.413 197 R N 0.748 121.240 120.500 -0.013 0.000 2.062 197 R HA -0.112 4.228 4.340 -0.000 0.000 0.231 197 R C 2.297 178.590 176.300 -0.012 0.000 1.136 197 R CA 1.170 57.263 56.100 -0.012 0.000 0.948 197 R CB -0.263 30.031 30.300 -0.011 0.000 0.845 197 R HN 0.302 nan 8.270 nan 0.000 0.430 198 K N 0.720 121.112 120.400 -0.012 0.000 2.152 198 K HA -0.131 4.189 4.320 -0.000 0.000 0.206 198 K C 1.967 178.559 176.600 -0.013 0.000 1.048 198 K CA 1.078 57.357 56.287 -0.012 0.000 0.933 198 K CB -0.129 32.364 32.500 -0.013 0.000 0.721 198 K HN 0.229 nan 8.250 nan 0.000 0.447 199 L N 0.015 121.229 121.223 -0.014 0.000 2.554 199 L HA 0.059 4.399 4.340 -0.000 0.000 0.226 199 L C 0.917 177.778 176.870 -0.014 0.000 1.137 199 L CA 0.370 55.201 54.840 -0.015 0.000 0.863 199 L CB -0.157 41.893 42.059 -0.016 0.000 0.985 199 L HN 0.386 nan 8.230 nan 0.000 0.451 200 G N 0.662 109.454 108.800 -0.013 0.000 2.248 200 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.252 200 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.252 200 G C -0.185 174.707 174.900 -0.014 0.000 1.085 200 G CA -0.075 45.018 45.100 -0.012 0.000 0.845 200 G HN 0.207 nan 8.290 nan 0.000 0.494 201 L N -0.138 121.076 121.223 -0.015 0.000 2.299 201 L HA 0.774 5.114 4.340 -0.000 0.000 0.268 201 L C 1.097 177.957 176.870 -0.017 0.000 1.012 201 L CA -1.760 53.070 54.840 -0.017 0.000 0.816 201 L CB 1.084 43.132 42.059 -0.019 0.000 1.355 201 L HN 0.146 nan 8.230 nan 0.000 0.457 202 I N -0.102 120.456 120.570 -0.019 0.000 2.793 202 I HA 0.456 4.626 4.170 -0.000 0.000 0.313 202 I C 0.290 176.397 176.117 -0.018 0.000 0.998 202 I CA -0.857 60.432 61.300 -0.018 0.000 1.140 202 I CB 1.565 39.552 38.000 -0.021 0.000 1.327 202 I HN 0.667 nan 8.210 nan 0.000 0.491 203 L N 0.000 121.214 121.223 -0.015 0.000 2.949 203 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 203 L CA 0.000 54.833 54.840 -0.013 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