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 1yar_1_M DATA FIRST_RESID 1 DATA SEQUENCE TTTVGITLKD AVIMATERRV TMENFIMHKN GKKLFQIDTY TGMTIAGLVG DATA SEQUENCE DAQVLVRYMK AELELYRLQR RVNMPIEAVA TLLSNMLNQV KYMPYMVQLL DATA SEQUENCE VGGIDTAPHV FSIDAAGGSV EDIYASTGSG SPFVYGVLES QYSEKMTVDE DATA SEQUENCE GVDLVIRAIS AAKQRDSASG GMIDVAVITR KDGYVQLPTD QIESRIRKLG DATA SEQUENCE LIL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.748 174.700 0.080 0.000 1.109 1 T CA 0.000 62.143 62.100 0.072 0.000 1.349 1 T CB 0.000 68.911 68.868 0.072 0.000 0.612 2 T N 2.467 117.061 114.554 0.067 0.000 2.879 2 T HA 0.769 5.119 4.350 -0.000 0.000 0.290 2 T C -0.257 174.471 174.700 0.045 0.000 0.993 2 T CA -0.761 61.379 62.100 0.066 0.000 0.975 2 T CB 1.606 70.513 68.868 0.065 0.000 0.981 2 T HN 0.874 nan 8.240 nan 0.000 0.439 3 T N -0.286 114.294 114.554 0.044 0.000 2.906 3 T HA 0.863 5.213 4.350 -0.000 0.000 0.295 3 T C -1.084 173.620 174.700 0.006 0.000 1.075 3 T CA -0.847 61.272 62.100 0.031 0.000 1.005 3 T CB 1.992 70.892 68.868 0.053 0.000 1.136 3 T HN 0.540 nan 8.240 nan 0.000 0.498 4 V N 0.411 120.321 119.914 -0.005 0.000 3.012 4 V HA 0.894 5.014 4.120 -0.000 0.000 0.307 4 V C -0.481 175.609 176.094 -0.006 0.000 1.166 4 V CA 0.037 62.315 62.300 -0.038 0.000 0.974 4 V CB 1.980 33.753 31.823 -0.083 0.000 1.040 4 V HN 1.516 nan 8.190 nan 0.000 0.428 5 G N 5.571 114.372 108.800 0.001 0.000 2.687 5 G HA2 0.723 4.683 3.960 -0.000 0.000 0.301 5 G HA3 0.723 4.683 3.960 -0.000 0.000 0.301 5 G C -1.199 173.719 174.900 0.030 0.000 1.416 5 G CA -0.442 44.675 45.100 0.028 0.000 1.005 5 G HN 1.354 nan 8.290 nan 0.000 0.509 6 I N -0.058 120.536 120.570 0.040 0.000 2.689 6 I HA 0.849 5.019 4.170 -0.000 0.000 0.299 6 I C -0.049 176.125 176.117 0.095 0.000 1.059 6 I CA -0.918 60.426 61.300 0.074 0.000 1.055 6 I CB 2.742 40.804 38.000 0.102 0.000 1.243 6 I HN 0.489 nan 8.210 nan 0.000 0.425 7 T N 3.861 118.483 114.554 0.113 0.000 2.867 7 T HA 0.746 5.096 4.350 -0.000 0.000 0.282 7 T C -0.356 174.453 174.700 0.183 0.000 1.000 7 T CA -0.634 61.526 62.100 0.099 0.000 1.042 7 T CB 1.679 70.567 68.868 0.034 0.000 0.973 7 T HN 0.635 nan 8.240 nan 0.000 0.465 8 L N 1.188 122.471 121.223 0.100 0.000 2.230 8 L HA 0.525 4.865 4.340 -0.000 0.000 0.255 8 L C 1.702 178.587 176.870 0.025 0.000 1.039 8 L CA -1.439 53.443 54.840 0.070 0.000 0.846 8 L CB 1.395 43.474 42.059 0.033 0.000 1.419 8 L HN 0.645 nan 8.230 nan 0.000 0.435 9 K N 0.042 120.444 120.400 0.003 0.000 2.052 9 K HA -0.187 4.133 4.320 -0.000 0.000 0.215 9 K C -0.122 176.466 176.600 -0.019 0.000 1.053 9 K CA 1.910 58.191 56.287 -0.009 0.000 0.934 9 K CB 0.010 32.501 32.500 -0.015 0.000 0.717 9 K HN 0.494 nan 8.250 nan 0.000 0.450 10 D N -1.202 119.188 120.400 -0.015 0.000 2.908 10 D HA 0.322 4.962 4.640 -0.000 0.000 0.361 10 D C -1.194 175.102 176.300 -0.006 0.000 1.416 10 D CA 0.081 54.069 54.000 -0.019 0.000 0.796 10 D CB 1.201 41.992 40.800 -0.016 0.000 1.185 10 D HN 0.189 nan 8.370 nan 0.000 0.451 11 A N -0.313 122.507 122.820 0.000 0.000 2.608 11 A HA 0.677 4.997 4.320 -0.000 0.000 0.292 11 A C -1.429 176.170 177.584 0.025 0.000 1.066 11 A CA -0.538 51.508 52.037 0.016 0.000 0.676 11 A CB 1.685 20.691 19.000 0.011 0.000 1.277 11 A HN -0.054 nan 8.150 nan 0.000 0.413 12 V N 1.268 121.203 119.914 0.035 0.000 2.656 12 V HA 0.569 4.689 4.120 -0.000 0.000 0.307 12 V C -0.769 175.338 176.094 0.020 0.000 1.051 12 V CA -0.246 62.080 62.300 0.044 0.000 0.893 12 V CB 1.690 33.556 31.823 0.073 0.000 0.999 12 V HN 0.709 nan 8.190 nan 0.000 0.426 13 I N 5.069 125.650 120.570 0.019 0.000 2.433 13 I HA 0.576 4.746 4.170 -0.000 0.000 0.292 13 I C -0.353 175.763 176.117 -0.002 0.000 1.001 13 I CA -0.300 60.993 61.300 -0.012 0.000 1.119 13 I CB 1.833 39.828 38.000 -0.009 0.000 1.289 13 I HN 0.422 nan 8.210 nan 0.000 0.438 14 M N 5.213 124.800 119.600 -0.022 0.000 2.530 14 M HA 0.867 5.347 4.480 -0.000 0.000 0.307 14 M C -0.767 175.522 176.300 -0.018 0.000 1.161 14 M CA -0.640 54.662 55.300 0.004 0.000 0.903 14 M CB 2.592 35.224 32.600 0.053 0.000 1.711 14 M HN 0.662 nan 8.290 nan 0.000 0.451 15 A N 0.996 123.812 122.820 -0.008 0.000 2.604 15 A HA 0.924 5.244 4.320 -0.000 0.000 0.295 15 A C -0.761 176.819 177.584 -0.007 0.000 1.067 15 A CA -0.559 51.467 52.037 -0.019 0.000 0.683 15 A CB 1.855 20.838 19.000 -0.028 0.000 1.281 15 A HN 0.869 nan 8.150 nan 0.000 0.407 16 T N -1.483 113.064 114.554 -0.012 0.000 2.787 16 T HA 0.770 5.120 4.350 -0.000 0.000 0.297 16 T C -0.300 174.396 174.700 -0.007 0.000 1.221 16 T CA -0.194 61.906 62.100 -0.001 0.000 1.006 16 T CB 1.483 70.352 68.868 0.002 0.000 1.328 16 T HN 1.039 nan 8.240 nan 0.000 0.509 17 E N 0.721 120.923 120.200 0.005 0.000 3.232 17 E HA 0.653 5.003 4.350 -0.000 0.000 0.248 17 E C 0.384 176.987 176.600 0.005 0.000 1.048 17 E CA -0.982 55.419 56.400 0.002 0.000 1.204 17 E CB 0.642 30.347 29.700 0.008 0.000 1.535 17 E HN 0.647 nan 8.360 nan 0.000 0.567 18 R N -1.360 119.147 120.500 0.011 0.000 2.539 18 R HA 0.264 4.604 4.340 -0.000 0.000 0.342 18 R C -0.029 176.292 176.300 0.035 0.000 0.941 18 R CA -0.391 55.717 56.100 0.014 0.000 1.146 18 R CB 0.658 30.961 30.300 0.004 0.000 1.541 18 R HN 0.296 nan 8.270 nan 0.000 0.525 19 R N 1.638 122.162 120.500 0.040 0.000 2.389 19 R HA 0.227 4.567 4.340 -0.000 0.000 0.295 19 R C -0.803 175.535 176.300 0.064 0.000 1.075 19 R CA 0.073 56.205 56.100 0.052 0.000 1.005 19 R CB 0.826 31.152 30.300 0.044 0.000 0.987 19 R HN -0.181 nan 8.270 nan 0.000 0.452 20 V N 4.948 124.911 119.914 0.082 0.000 2.378 20 V HA 0.294 4.414 4.120 -0.000 0.000 0.288 20 V C -0.031 176.092 176.094 0.048 0.000 1.016 20 V CA -0.674 61.679 62.300 0.088 0.000 0.840 20 V CB 1.466 33.383 31.823 0.157 0.000 0.994 20 V HN 1.009 nan 8.190 nan 0.000 0.431 21 T N 2.152 116.730 114.554 0.039 0.000 2.940 21 T HA 0.803 5.153 4.350 -0.000 0.000 0.288 21 T C -0.483 174.223 174.700 0.010 0.000 1.033 21 T CA -0.779 61.335 62.100 0.025 0.000 1.033 21 T CB 2.203 71.106 68.868 0.059 0.000 1.079 21 T HN 0.545 nan 8.240 nan 0.000 0.496 22 M N 2.124 121.728 119.600 0.007 0.000 2.053 22 M HA 0.442 4.922 4.480 -0.000 0.000 0.297 22 M C -0.032 176.328 176.300 0.101 0.000 0.921 22 M CA -0.086 55.233 55.300 0.031 0.000 0.918 22 M CB 0.660 33.249 32.600 -0.018 0.000 1.499 22 M HN 1.086 nan 8.290 nan 0.000 0.422 23 E N 2.378 122.627 120.200 0.082 0.000 3.289 23 E HA -0.370 3.980 4.350 -0.000 0.000 0.386 23 E C 0.153 176.811 176.600 0.098 0.000 1.526 23 E CA 2.995 59.446 56.400 0.085 0.000 1.519 23 E CB -0.555 29.198 29.700 0.089 0.000 1.657 23 E HN 1.028 nan 8.360 nan 0.000 0.479 24 N N -0.088 118.675 118.700 0.105 0.000 2.467 24 N HA 0.016 4.756 4.740 -0.000 0.000 0.184 24 N C 0.240 175.848 175.510 0.163 0.000 1.106 24 N CA 0.268 53.377 53.050 0.098 0.000 0.892 24 N CB 0.085 38.605 38.487 0.055 0.000 0.969 24 N HN 0.124 nan 8.380 nan 0.000 0.454 25 F N 2.249 122.199 119.950 -0.001 0.000 2.421 25 F HA 0.392 4.919 4.527 -0.000 0.000 0.358 25 F C -0.218 175.572 175.800 -0.017 0.000 1.115 25 F CA -2.350 55.642 58.000 -0.012 0.000 1.160 25 F CB 0.164 39.154 39.000 -0.016 0.000 1.123 25 F HN -0.068 nan 8.300 nan 0.000 0.508 26 I N 8.752 129.557 120.570 0.392 0.000 2.278 26 I HA 0.021 4.191 4.170 -0.000 0.000 0.296 26 I C 1.229 177.338 176.117 -0.012 0.000 1.121 26 I CA 0.093 61.474 61.300 0.134 0.000 1.267 26 I CB 0.588 38.655 38.000 0.112 0.000 1.447 26 I HN 0.659 nan 8.210 nan 0.000 0.509 27 M N 4.109 123.523 119.600 -0.310 0.000 2.236 27 M HA 0.050 4.530 4.480 -0.000 0.000 0.266 27 M C 0.266 176.143 176.300 -0.706 0.000 1.070 27 M CA 1.254 56.153 55.300 -0.670 0.000 1.137 27 M CB -0.131 31.997 32.600 -0.788 0.000 1.378 27 M HN 0.479 nan 8.290 nan 0.000 0.426 28 H N 0.250 119.283 119.070 -0.061 0.000 2.759 28 H HA 0.324 4.880 4.556 -0.000 0.000 0.354 28 H C -0.256 175.070 175.328 -0.003 0.000 1.074 28 H CA -0.434 55.599 56.048 -0.025 0.000 1.226 28 H CB 1.480 31.226 29.762 -0.027 0.000 1.648 28 H HN 0.085 nan 8.280 nan 0.000 0.529 29 K N 0.853 121.322 120.400 0.116 0.000 2.361 29 K HA 0.126 4.446 4.320 -0.000 0.000 0.194 29 K C 0.331 176.966 176.600 0.060 0.000 1.032 29 K CA 0.241 56.570 56.287 0.070 0.000 1.048 29 K CB 0.770 33.300 32.500 0.049 0.000 0.842 29 K HN 0.282 nan 8.250 nan 0.000 0.526 30 N N 1.271 120.013 118.700 0.070 0.000 2.553 30 N HA 0.090 4.830 4.740 -0.000 0.000 0.298 30 N C -0.362 175.155 175.510 0.011 0.000 1.596 30 N CA -0.041 53.029 53.050 0.032 0.000 0.910 30 N CB 1.357 39.859 38.487 0.025 0.000 1.336 30 N HN 0.112 nan 8.380 nan 0.000 0.497 31 G N 0.552 109.364 108.800 0.020 0.000 2.594 31 G HA2 0.081 4.041 3.960 -0.000 0.000 0.243 31 G HA3 0.081 4.041 3.960 -0.000 0.000 0.243 31 G C -0.049 174.838 174.900 -0.022 0.000 1.229 31 G CA -0.127 44.970 45.100 -0.005 0.000 0.843 31 G HN 0.160 nan 8.290 nan 0.000 0.578 32 K N 0.144 120.529 120.400 -0.025 0.000 2.274 32 K HA 0.406 4.726 4.320 -0.000 0.000 0.262 32 K C 0.139 176.675 176.600 -0.107 0.000 0.961 32 K CA -0.644 55.565 56.287 -0.129 0.000 0.833 32 K CB 0.825 33.215 32.500 -0.182 0.000 1.102 32 K HN 0.421 nan 8.250 nan 0.000 0.436 33 K N 3.445 123.739 120.400 -0.178 0.000 2.477 33 K HA 0.156 4.476 4.320 -0.000 0.000 0.208 33 K C -0.729 175.832 176.600 -0.065 0.000 1.117 33 K CA -0.361 55.929 56.287 0.005 0.000 1.039 33 K CB 0.655 33.186 32.500 0.052 0.000 0.937 33 K HN 0.296 nan 8.250 nan 0.000 0.570 34 L N 0.858 121.830 121.223 -0.419 0.000 2.381 34 L HA 0.558 4.898 4.340 -0.000 0.000 0.274 34 L C -1.665 174.883 176.870 -0.537 0.000 0.988 34 L CA -0.528 54.171 54.840 -0.235 0.000 0.824 34 L CB 0.799 42.803 42.059 -0.091 0.000 1.263 34 L HN -0.120 nan 8.230 nan 0.000 0.410 35 F N 2.400 122.395 119.950 0.075 0.000 2.578 35 F HA 0.468 4.995 4.527 -0.000 0.000 0.311 35 F C -0.096 175.562 175.800 -0.236 0.000 1.094 35 F CA -0.559 57.417 58.000 -0.040 0.000 0.923 35 F CB 1.948 40.913 39.000 -0.058 0.000 1.230 35 F HN 0.451 nan 8.300 nan 0.000 0.450 36 Q N 3.469 123.018 119.800 -0.417 0.000 2.288 36 Q HA 0.377 4.717 4.340 -0.000 0.000 0.258 36 Q C 0.443 176.256 176.000 -0.311 0.000 0.957 36 Q CA -0.072 55.204 55.803 -0.878 0.000 0.919 36 Q CB 0.860 28.950 28.738 -1.079 0.000 1.185 36 Q HN 0.856 nan 8.270 nan 0.000 0.408 37 I N -0.459 119.981 120.570 -0.217 0.000 4.139 37 I HA 0.506 4.676 4.170 -0.000 0.000 0.335 37 I C -0.132 175.917 176.117 -0.115 0.000 1.327 37 I CA -0.219 61.005 61.300 -0.127 0.000 1.112 37 I CB 0.674 38.624 38.000 -0.083 0.000 1.058 37 I HN 0.392 nan 8.210 nan 0.000 0.396 38 D N -0.231 120.099 120.400 -0.116 0.000 2.692 38 D HA 0.231 4.871 4.640 -0.000 0.000 0.290 38 D C 0.717 176.962 176.300 -0.091 0.000 1.281 38 D CA -0.058 53.900 54.000 -0.072 0.000 0.804 38 D CB 1.765 42.555 40.800 -0.017 0.000 1.331 38 D HN -0.125 nan 8.370 nan 0.000 0.432 39 T N -0.057 114.436 114.554 -0.102 0.000 2.653 39 T HA -0.193 4.157 4.350 -0.000 0.000 0.268 39 T C 0.813 175.256 174.700 -0.428 0.000 1.035 39 T CA 1.693 63.611 62.100 -0.303 0.000 1.154 39 T CB -0.349 68.287 68.868 -0.386 0.000 0.862 39 T HN 0.405 nan 8.240 nan 0.000 0.441 40 Y N 0.922 121.272 120.300 0.083 0.000 2.713 40 Y HA 0.409 4.959 4.550 -0.000 0.000 0.269 40 Y C 0.106 176.090 175.900 0.139 0.000 1.106 40 Y CA -0.717 57.456 58.100 0.121 0.000 1.174 40 Y CB 0.352 38.870 38.460 0.096 0.000 1.186 40 Y HN -0.015 nan 8.280 nan 0.000 0.555 41 T N -0.089 114.589 114.554 0.207 0.000 2.921 41 T HA 0.691 5.041 4.350 -0.000 0.000 0.297 41 T C 0.119 174.900 174.700 0.135 0.000 1.013 41 T CA -0.818 61.386 62.100 0.173 0.000 0.990 41 T CB 1.809 70.733 68.868 0.093 0.000 1.023 41 T HN 0.381 nan 8.240 nan 0.000 0.447 42 G N 1.536 110.473 108.800 0.228 0.000 2.569 42 G HA2 0.803 4.763 3.960 -0.000 0.000 0.300 42 G HA3 0.803 4.763 3.960 -0.000 0.000 0.300 42 G C -1.470 173.542 174.900 0.187 0.000 1.269 42 G CA -0.792 44.455 45.100 0.245 0.000 0.959 42 G HN 0.718 nan 8.290 nan 0.000 0.478 43 M N 1.076 120.791 119.600 0.191 0.000 2.433 43 M HA 0.548 5.028 4.480 -0.000 0.000 0.290 43 M C -0.392 176.043 176.300 0.224 0.000 1.173 43 M CA -0.589 54.814 55.300 0.172 0.000 0.905 43 M CB 2.473 35.141 32.600 0.114 0.000 1.692 43 M HN 0.733 nan 8.290 nan 0.000 0.462 44 T N 2.123 116.782 114.554 0.176 0.000 2.940 44 T HA 0.821 5.171 4.350 -0.000 0.000 0.288 44 T C -0.400 174.397 174.700 0.161 0.000 1.033 44 T CA -0.842 61.363 62.100 0.175 0.000 1.033 44 T CB 1.334 70.272 68.868 0.116 0.000 1.079 44 T HN 0.704 nan 8.240 nan 0.000 0.496 45 I N -0.870 119.806 120.570 0.176 0.000 2.545 45 I HA 0.913 5.083 4.170 -0.000 0.000 0.292 45 I C -0.656 175.528 176.117 0.112 0.000 1.040 45 I CA -1.504 59.878 61.300 0.137 0.000 1.068 45 I CB 1.761 39.855 38.000 0.157 0.000 1.251 45 I HN 0.971 nan 8.210 nan 0.000 0.424 46 A N 3.794 126.667 122.820 0.089 0.000 2.498 46 A HA 1.031 5.351 4.320 -0.000 0.000 0.298 46 A C 0.054 177.681 177.584 0.072 0.000 1.075 46 A CA -0.112 51.973 52.037 0.080 0.000 0.714 46 A CB 1.235 20.282 19.000 0.078 0.000 1.299 46 A HN 2.012 nan 8.150 nan 0.000 0.407 47 G N -0.739 108.102 108.800 0.068 0.000 2.416 47 G HA2 0.319 4.279 3.960 -0.000 0.000 0.203 47 G HA3 0.319 4.279 3.960 -0.000 0.000 0.203 47 G C -0.708 174.228 174.900 0.060 0.000 1.227 47 G CA -0.218 44.919 45.100 0.062 0.000 1.041 47 G HN 2.010 nan 8.290 nan 0.000 0.546 48 L N 1.231 122.489 121.223 0.057 0.000 2.500 48 L HA 0.459 4.799 4.340 -0.000 0.000 0.272 48 L C 1.850 178.753 176.870 0.055 0.000 1.149 48 L CA 0.693 55.564 54.840 0.051 0.000 0.897 48 L CB 1.064 43.151 42.059 0.046 0.000 1.178 48 L HN 0.726 nan 8.230 nan 0.000 0.473 49 V N 5.417 125.360 119.914 0.049 0.000 2.287 49 V HA -0.233 3.887 4.120 -0.000 0.000 0.248 49 V C 2.192 178.308 176.094 0.037 0.000 1.053 49 V CA 2.248 64.576 62.300 0.047 0.000 1.027 49 V CB -1.376 30.472 31.823 0.043 0.000 0.646 49 V HN 1.047 nan 8.190 nan 0.000 0.447 50 G N -0.509 108.310 108.800 0.033 0.000 2.440 50 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.218 50 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.218 50 G C 1.257 176.187 174.900 0.050 0.000 1.154 50 G CA 1.179 46.297 45.100 0.030 0.000 0.767 50 G HN 0.503 nan 8.290 nan 0.000 0.552 51 D N 0.816 121.262 120.400 0.078 0.000 2.097 51 D HA -0.001 4.639 4.640 -0.000 0.000 0.195 51 D C 2.855 179.227 176.300 0.120 0.000 0.989 51 D CA 1.269 55.367 54.000 0.165 0.000 0.827 51 D CB -0.518 40.395 40.800 0.189 0.000 0.966 51 D HN 0.287 nan 8.370 nan 0.000 0.456 52 A N 0.687 123.541 122.820 0.057 0.000 1.902 52 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 52 A C 2.107 179.643 177.584 -0.079 0.000 1.181 52 A CA 1.524 53.559 52.037 -0.003 0.000 0.623 52 A CB -0.626 18.390 19.000 0.028 0.000 0.818 52 A HN 0.240 nan 8.150 nan 0.000 0.443 53 Q N -0.560 119.200 119.800 -0.066 0.000 2.119 53 Q HA -0.096 4.244 4.340 -0.000 0.000 0.201 53 Q C 2.133 178.061 176.000 -0.119 0.000 0.972 53 Q CA 1.467 57.188 55.803 -0.136 0.000 0.847 53 Q CB -0.369 28.325 28.738 -0.072 0.000 0.903 53 Q HN 0.480 nan 8.270 nan 0.000 0.433 54 V N 1.352 121.242 119.914 -0.040 0.000 2.287 54 V HA -0.281 3.839 4.120 -0.000 0.000 0.248 54 V C 2.205 178.271 176.094 -0.048 0.000 1.053 54 V CA 1.650 63.945 62.300 -0.007 0.000 1.027 54 V CB -0.508 31.362 31.823 0.079 0.000 0.646 54 V HN 0.356 nan 8.190 nan 0.000 0.447 55 L N -0.640 120.512 121.223 -0.118 0.000 2.083 55 L HA -0.160 4.180 4.340 -0.000 0.000 0.209 55 L C 2.453 179.244 176.870 -0.132 0.000 1.083 55 L CA 1.121 55.853 54.840 -0.181 0.000 0.752 55 L CB -0.627 41.261 42.059 -0.285 0.000 0.899 55 L HN 0.208 nan 8.230 nan 0.000 0.433 56 V N -0.215 119.568 119.914 -0.218 0.000 2.295 56 V HA -0.286 3.834 4.120 -0.000 0.000 0.246 56 V C 2.625 178.581 176.094 -0.228 0.000 1.049 56 V CA 1.738 63.846 62.300 -0.320 0.000 1.024 56 V CB -0.638 30.754 31.823 -0.719 0.000 0.648 56 V HN 0.417 nan 8.190 nan 0.000 0.447 57 R N -1.115 119.280 120.500 -0.175 0.000 2.083 57 R HA -0.220 4.120 4.340 -0.000 0.000 0.237 57 R C 2.345 178.608 176.300 -0.062 0.000 1.137 57 R CA 2.237 58.275 56.100 -0.103 0.000 0.951 57 R CB -0.648 29.616 30.300 -0.060 0.000 0.851 57 R HN 0.620 nan 8.270 nan 0.000 0.434 58 Y N 1.243 121.471 120.300 -0.119 0.000 2.128 58 Y HA -0.250 4.300 4.550 -0.000 0.000 0.284 58 Y C 2.327 178.166 175.900 -0.102 0.000 1.154 58 Y CA 1.602 59.643 58.100 -0.099 0.000 1.149 58 Y CB -0.097 38.298 38.460 -0.107 0.000 0.976 58 Y HN -0.082 nan 8.280 nan 0.000 0.505 59 M N 0.485 120.003 119.600 -0.138 0.000 2.086 59 M HA -0.227 4.253 4.480 -0.000 0.000 0.261 59 M C 2.037 178.201 176.300 -0.228 0.000 1.067 59 M CA 1.762 56.943 55.300 -0.197 0.000 1.116 59 M CB -1.150 31.390 32.600 -0.100 0.000 1.348 59 M HN 0.244 nan 8.290 nan 0.000 0.407 60 K N 0.037 120.326 120.400 -0.184 0.000 2.074 60 K HA -0.140 4.180 4.320 -0.000 0.000 0.209 60 K C 2.113 178.611 176.600 -0.171 0.000 1.048 60 K CA 1.734 57.928 56.287 -0.155 0.000 0.926 60 K CB -0.297 32.127 32.500 -0.127 0.000 0.713 60 K HN 0.336 nan 8.250 nan 0.000 0.444 61 A N 1.223 123.911 122.820 -0.220 0.000 1.855 61 A HA -0.195 4.125 4.320 -0.000 0.000 0.215 61 A C 2.118 179.543 177.584 -0.266 0.000 1.191 61 A CA 1.712 53.619 52.037 -0.217 0.000 0.613 61 A CB -0.473 18.402 19.000 -0.208 0.000 0.829 61 A HN 0.266 nan 8.150 nan 0.000 0.442 62 E N 0.427 120.341 120.200 -0.476 0.000 2.110 62 E HA -0.118 4.232 4.350 -0.000 0.000 0.193 62 E C 1.828 178.323 176.600 -0.175 0.000 0.988 62 E CA 1.287 57.441 56.400 -0.410 0.000 0.804 62 E CB -0.413 28.865 29.700 -0.702 0.000 0.745 62 E HN 0.583 nan 8.360 nan 0.000 0.458 63 L N 0.179 121.297 121.223 -0.175 0.000 2.109 63 L HA -0.052 4.288 4.340 -0.000 0.000 0.207 63 L C 2.638 179.503 176.870 -0.009 0.000 1.086 63 L CA 1.471 56.260 54.840 -0.085 0.000 0.760 63 L CB -0.543 41.452 42.059 -0.107 0.000 0.910 63 L HN 0.286 nan 8.230 nan 0.000 0.437 64 E N 0.786 120.957 120.200 -0.049 0.000 2.051 64 E HA -0.271 4.079 4.350 -0.000 0.000 0.192 64 E C 2.260 178.858 176.600 -0.003 0.000 0.991 64 E CA 1.132 57.516 56.400 -0.026 0.000 0.799 64 E CB 0.002 29.672 29.700 -0.050 0.000 0.748 64 E HN 0.231 nan 8.360 nan 0.000 0.449 65 L N 0.531 121.743 121.223 -0.018 0.000 1.990 65 L HA -0.228 4.112 4.340 -0.000 0.000 0.213 65 L C 2.298 179.187 176.870 0.032 0.000 1.072 65 L CA 2.093 56.930 54.840 -0.006 0.000 0.755 65 L CB -1.038 41.008 42.059 -0.022 0.000 0.889 65 L HN 0.311 nan 8.230 nan 0.000 0.432 66 Y N 0.275 120.538 120.300 -0.062 0.000 2.128 66 Y HA -0.307 4.243 4.550 0.000 0.000 0.284 66 Y C 2.928 178.812 175.900 -0.028 0.000 1.154 66 Y CA 2.339 60.414 58.100 -0.043 0.000 1.149 66 Y CB -0.275 38.157 38.460 -0.048 0.000 0.976 66 Y HN 0.234 nan 8.280 nan 0.000 0.505 67 R N 0.135 120.751 120.500 0.193 0.000 2.083 67 R HA -0.192 4.148 4.340 -0.000 0.000 0.237 67 R C 2.165 178.469 176.300 0.007 0.000 1.137 67 R CA 2.125 58.293 56.100 0.113 0.000 0.951 67 R CB -0.533 29.825 30.300 0.097 0.000 0.851 67 R HN 0.480 nan 8.270 nan 0.000 0.434 68 L N 0.267 121.484 121.223 -0.009 0.000 2.083 68 L HA -0.186 4.154 4.340 -0.000 0.000 0.209 68 L C 2.628 179.459 176.870 -0.065 0.000 1.083 68 L CA 1.476 56.297 54.840 -0.031 0.000 0.752 68 L CB -0.410 41.633 42.059 -0.025 0.000 0.899 68 L HN 0.331 nan 8.230 nan 0.000 0.433 69 Q N -0.418 119.316 119.800 -0.109 0.000 2.083 69 Q HA -0.145 4.195 4.340 -0.000 0.000 0.198 69 Q C 2.124 178.008 176.000 -0.195 0.000 0.969 69 Q CA 1.196 56.908 55.803 -0.151 0.000 0.838 69 Q CB 0.068 28.693 28.738 -0.188 0.000 0.900 69 Q HN 0.244 nan 8.270 nan 0.000 0.436 70 R N -0.153 120.179 120.500 -0.279 0.000 2.290 70 R HA 0.184 4.524 4.340 -0.000 0.000 0.197 70 R C 0.089 176.321 176.300 -0.113 0.000 0.913 70 R CA 0.114 56.055 56.100 -0.265 0.000 1.040 70 R CB 0.314 30.329 30.300 -0.474 0.000 0.992 70 R HN 0.117 nan 8.270 nan 0.000 0.500 71 R N -0.846 119.611 120.500 -0.071 0.000 3.946 71 R HA -0.151 4.189 4.340 -0.000 0.000 0.329 71 R C -0.628 175.681 176.300 0.015 0.000 1.209 71 R CA 1.139 57.228 56.100 -0.019 0.000 0.909 71 R CB -2.477 27.812 30.300 -0.019 0.000 1.355 71 R HN 0.216 nan 8.270 nan 0.000 0.539 72 V N -3.878 116.057 119.914 0.034 0.000 3.114 72 V HA 0.447 4.567 4.120 -0.000 0.000 0.308 72 V C -0.006 176.188 176.094 0.167 0.000 1.168 72 V CA -1.447 60.907 62.300 0.091 0.000 1.015 72 V CB 2.191 34.065 31.823 0.085 0.000 1.050 72 V HN 0.097 nan 8.190 nan 0.000 0.433 73 N N 1.784 120.588 118.700 0.174 0.000 2.479 73 N HA 0.359 5.099 4.740 -0.000 0.000 0.257 73 N C -0.074 175.550 175.510 0.189 0.000 1.232 73 N CA -0.171 52.995 53.050 0.194 0.000 0.920 73 N CB 0.530 39.136 38.487 0.200 0.000 1.105 73 N HN 0.926 nan 8.380 nan 0.000 0.444 74 M N 2.657 122.302 119.600 0.075 0.000 2.269 74 M HA 0.094 4.574 4.480 -0.000 0.000 0.350 74 M C -2.164 174.077 176.300 -0.099 0.000 1.429 74 M CA -1.036 54.121 55.300 -0.238 0.000 1.063 74 M CB 0.479 32.713 32.600 -0.611 0.000 1.841 74 M HN 0.330 nan 8.290 nan 0.000 0.455 75 P HA -0.069 nan 4.420 nan 0.000 0.266 75 P C 0.567 177.802 177.300 -0.108 0.000 1.193 75 P CA -0.217 62.854 63.100 -0.050 0.000 0.770 75 P CB 0.345 32.014 31.700 -0.051 0.000 0.836 76 I N 1.844 122.377 120.570 -0.062 0.000 2.286 76 I HA -0.189 3.981 4.170 -0.000 0.000 0.248 76 I C 1.998 177.926 176.117 -0.314 0.000 1.115 76 I CA 1.701 62.960 61.300 -0.068 0.000 1.392 76 I CB -1.306 36.791 38.000 0.162 0.000 1.065 76 I HN 0.556 nan 8.210 nan 0.000 0.418 77 E N 1.134 121.109 120.200 -0.374 0.000 2.153 77 E HA -0.176 4.174 4.350 -0.000 0.000 0.194 77 E C 2.284 178.608 176.600 -0.461 0.000 0.988 77 E CA 1.217 57.263 56.400 -0.591 0.000 0.811 77 E CB 0.112 29.664 29.700 -0.247 0.000 0.746 77 E HN 0.458 nan 8.360 nan 0.000 0.466 78 A N 0.212 122.851 122.820 -0.302 0.000 1.930 78 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 78 A C 2.346 179.757 177.584 -0.289 0.000 1.175 78 A CA 1.187 53.068 52.037 -0.261 0.000 0.627 78 A CB -0.509 18.348 19.000 -0.239 0.000 0.815 78 A HN 0.205 nan 8.150 nan 0.000 0.443 79 V N 0.033 119.768 119.914 -0.299 0.000 2.287 79 V HA -0.291 3.828 4.120 -0.000 0.000 0.248 79 V C 3.045 178.980 176.094 -0.264 0.000 1.053 79 V CA 2.086 64.236 62.300 -0.250 0.000 1.027 79 V CB -1.312 30.400 31.823 -0.185 0.000 0.646 79 V HN 0.605 nan 8.190 nan 0.000 0.447 80 A N -0.429 122.138 122.820 -0.421 0.000 1.930 80 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 80 A C 2.389 179.789 177.584 -0.306 0.000 1.175 80 A CA 2.379 54.146 52.037 -0.451 0.000 0.627 80 A CB -0.883 17.512 19.000 -1.008 0.000 0.815 80 A HN 0.514 nan 8.150 nan 0.000 0.443 81 T N 0.119 114.492 114.554 -0.301 0.000 2.777 81 T HA -0.109 4.241 4.350 -0.000 0.000 0.266 81 T C 1.843 176.466 174.700 -0.129 0.000 1.040 81 T CA 1.404 63.393 62.100 -0.185 0.000 1.141 81 T CB -0.376 68.392 68.868 -0.166 0.000 0.868 81 T HN 0.316 nan 8.240 nan 0.000 0.444 82 L N 1.138 122.281 121.223 -0.133 0.000 1.989 82 L HA -0.020 4.320 4.340 -0.000 0.000 0.211 82 L C 2.191 179.021 176.870 -0.067 0.000 1.071 82 L CA 1.671 56.463 54.840 -0.080 0.000 0.749 82 L CB -0.880 41.132 42.059 -0.077 0.000 0.890 82 L HN 0.236 nan 8.230 nan 0.000 0.431 83 L N -1.187 119.982 121.223 -0.090 0.000 2.046 83 L HA -0.232 4.108 4.340 -0.000 0.000 0.208 83 L C 2.495 179.316 176.870 -0.083 0.000 1.077 83 L CA 1.446 56.233 54.840 -0.089 0.000 0.747 83 L CB -0.577 41.426 42.059 -0.094 0.000 0.896 83 L HN 0.286 nan 8.230 nan 0.000 0.432 84 S N -0.049 115.602 115.700 -0.081 0.000 2.351 84 S HA -0.194 4.276 4.470 -0.000 0.000 0.220 84 S C 1.723 176.293 174.600 -0.049 0.000 1.035 84 S CA 1.557 59.721 58.200 -0.060 0.000 1.031 84 S CB -0.458 62.704 63.200 -0.063 0.000 0.928 84 S HN 0.454 nan 8.310 nan 0.000 0.433 85 N N 1.278 119.947 118.700 -0.051 0.000 2.061 85 N HA -0.139 4.601 4.740 -0.000 0.000 0.193 85 N C 1.730 177.219 175.510 -0.035 0.000 1.030 85 N CA 1.377 54.404 53.050 -0.038 0.000 0.856 85 N CB -0.503 37.964 38.487 -0.033 0.000 1.023 85 N HN 0.417 nan 8.380 nan 0.000 0.424 86 M N 0.097 119.667 119.600 -0.051 0.000 2.080 86 M HA -0.158 4.322 4.480 -0.000 0.000 0.260 86 M C 1.455 177.757 176.300 0.003 0.000 1.068 86 M CA 1.458 56.721 55.300 -0.061 0.000 1.109 86 M CB 0.068 32.583 32.600 -0.141 0.000 1.342 86 M HN -0.006 nan 8.290 nan 0.000 0.405 87 L N 0.471 121.692 121.223 -0.004 0.000 2.095 87 L HA -0.107 4.233 4.340 -0.000 0.000 0.204 87 L C 2.294 179.179 176.870 0.025 0.000 1.080 87 L CA 1.563 56.443 54.840 0.067 0.000 0.759 87 L CB -1.414 40.661 42.059 0.025 0.000 0.914 87 L HN 0.477 nan 8.230 nan 0.000 0.439 88 N N -0.275 118.415 118.700 -0.017 0.000 2.166 88 N HA -0.217 4.523 4.740 -0.000 0.000 0.186 88 N C 1.745 177.226 175.510 -0.047 0.000 1.019 88 N CA 1.059 54.080 53.050 -0.047 0.000 0.856 88 N CB 0.150 38.609 38.487 -0.047 0.000 0.993 88 N HN 0.488 nan 8.380 nan 0.000 0.426 89 Q N 0.028 119.816 119.800 -0.020 0.000 2.181 89 Q HA -0.098 4.242 4.340 -0.000 0.000 0.205 89 Q C 1.387 177.383 176.000 -0.007 0.000 0.980 89 Q CA 1.278 57.075 55.803 -0.010 0.000 0.862 89 Q CB 0.165 28.901 28.738 -0.005 0.000 0.905 89 Q HN 0.382 nan 8.270 nan 0.000 0.429 90 V N -1.846 118.062 119.914 -0.010 0.000 2.982 90 V HA 0.139 4.259 4.120 -0.000 0.000 0.368 90 V C 1.103 177.157 176.094 -0.068 0.000 1.350 90 V CA -0.257 62.025 62.300 -0.030 0.000 1.251 90 V CB -0.152 31.634 31.823 -0.063 0.000 1.284 90 V HN 0.218 nan 8.190 nan 0.000 0.533 91 K N -0.458 119.861 120.400 -0.136 0.000 2.211 91 K HA -0.126 4.194 4.320 -0.000 0.000 0.204 91 K C 1.453 177.885 176.600 -0.280 0.000 1.047 91 K CA 2.039 58.175 56.287 -0.251 0.000 0.935 91 K CB -0.619 31.634 32.500 -0.413 0.000 0.728 91 K HN 0.574 nan 8.250 nan 0.000 0.452 92 Y N 0.224 120.509 120.300 -0.024 0.000 2.523 92 Y HA 0.220 4.770 4.550 -0.000 0.000 0.279 92 Y C 0.956 176.831 175.900 -0.042 0.000 1.139 92 Y CA -0.215 57.869 58.100 -0.027 0.000 1.296 92 Y CB 0.557 39.004 38.460 -0.022 0.000 1.045 92 Y HN -0.016 nan 8.280 nan 0.000 0.538 93 M N 1.801 121.424 119.600 0.039 0.000 2.952 93 M HA 0.290 4.770 4.480 -0.000 0.000 0.259 93 M C -2.983 173.240 176.300 -0.129 0.000 1.306 93 M CA -1.387 53.891 55.300 -0.036 0.000 0.626 93 M CB 0.599 33.170 32.600 -0.047 0.000 1.423 93 M HN -0.141 nan 8.290 nan 0.000 0.459 94 P HA 0.260 nan 4.420 nan 0.000 0.278 94 P C -1.085 176.095 177.300 -0.201 0.000 1.258 94 P CA -0.219 62.806 63.100 -0.125 0.000 0.811 94 P CB 0.607 32.279 31.700 -0.045 0.000 1.063 95 Y N 0.403 120.682 120.300 -0.034 0.000 2.480 95 Y HA 0.134 4.684 4.550 -0.000 0.000 0.341 95 Y C 1.414 177.303 175.900 -0.019 0.000 1.031 95 Y CA -0.052 58.031 58.100 -0.028 0.000 1.295 95 Y CB 0.237 38.675 38.460 -0.036 0.000 1.162 95 Y HN 0.041 nan 8.280 nan 0.000 0.523 96 M N 6.366 126.028 119.600 0.103 0.000 3.422 96 M HA 0.217 4.697 4.480 -0.000 0.000 0.248 96 M C -0.659 175.687 176.300 0.077 0.000 1.433 96 M CA -0.168 55.172 55.300 0.066 0.000 1.592 96 M CB -1.055 31.567 32.600 0.036 0.000 1.078 96 M HN 0.477 nan 8.290 nan 0.000 0.578 97 V N -0.199 119.767 119.914 0.086 0.000 3.130 97 V HA 0.656 4.776 4.120 -0.000 0.000 0.310 97 V C -0.935 175.194 176.094 0.058 0.000 1.158 97 V CA -0.925 61.418 62.300 0.072 0.000 1.029 97 V CB 2.640 34.504 31.823 0.068 0.000 1.057 97 V HN 0.572 nan 8.190 nan 0.000 0.436 98 Q N 1.860 121.694 119.800 0.058 0.000 2.337 98 Q HA 0.759 5.099 4.340 -0.000 0.000 0.270 98 Q C -1.568 174.468 176.000 0.061 0.000 1.043 98 Q CA -0.577 55.261 55.803 0.058 0.000 0.794 98 Q CB 2.687 31.465 28.738 0.066 0.000 1.281 98 Q HN 0.753 nan 8.270 nan 0.000 0.446 99 L N 2.807 124.065 121.223 0.059 0.000 2.354 99 L HA 0.618 4.958 4.340 -0.000 0.000 0.269 99 L C -0.863 176.058 176.870 0.084 0.000 1.005 99 L CA -0.876 54.002 54.840 0.063 0.000 0.819 99 L CB 1.677 43.756 42.059 0.034 0.000 1.311 99 L HN 0.386 nan 8.230 nan 0.000 0.423 100 L N 2.833 124.115 121.223 0.098 0.000 2.329 100 L HA 0.627 4.967 4.340 -0.000 0.000 0.279 100 L C -0.749 176.199 176.870 0.130 0.000 1.014 100 L CA -0.873 54.037 54.840 0.117 0.000 0.814 100 L CB 2.249 44.372 42.059 0.108 0.000 1.257 100 L HN 0.259 nan 8.230 nan 0.000 0.424 101 V N 1.865 121.878 119.914 0.165 0.000 2.448 101 V HA 0.738 4.858 4.120 -0.000 0.000 0.295 101 V C 0.318 176.551 176.094 0.231 0.000 1.025 101 V CA -0.390 62.012 62.300 0.170 0.000 0.859 101 V CB 1.677 33.573 31.823 0.122 0.000 0.988 101 V HN 0.894 nan 8.190 nan 0.000 0.431 102 G N 2.230 111.154 108.800 0.205 0.000 2.571 102 G HA2 0.859 4.819 3.960 -0.000 0.000 0.304 102 G HA3 0.859 4.819 3.960 -0.000 0.000 0.304 102 G C -0.429 174.607 174.900 0.226 0.000 1.314 102 G CA -0.198 45.029 45.100 0.213 0.000 0.975 102 G HN 1.191 nan 8.290 nan 0.000 0.485 103 G N -0.647 108.295 108.800 0.238 0.000 2.349 103 G HA2 0.504 4.464 3.960 -0.000 0.000 0.294 103 G HA3 0.504 4.464 3.960 -0.000 0.000 0.294 103 G C -1.690 173.346 174.900 0.227 0.000 1.380 103 G CA -0.781 44.464 45.100 0.242 0.000 0.811 103 G HN 0.776 nan 8.290 nan 0.000 0.519 104 I N 1.175 121.869 120.570 0.206 0.000 2.498 104 I HA 0.411 4.581 4.170 -0.000 0.000 0.290 104 I C -0.261 175.891 176.117 0.059 0.000 1.032 104 I CA -0.822 60.542 61.300 0.107 0.000 1.073 104 I CB 2.205 40.222 38.000 0.028 0.000 1.251 104 I HN 0.767 nan 8.210 nan 0.000 0.426 105 D N 1.973 122.431 120.400 0.096 0.000 3.168 105 D HA 0.031 4.671 4.640 -0.000 0.000 0.219 105 D C 1.428 177.721 176.300 -0.011 0.000 1.310 105 D CA 0.489 54.509 54.000 0.033 0.000 1.348 105 D CB -0.452 40.412 40.800 0.107 0.000 0.925 105 D HN 0.486 nan 8.370 nan 0.000 0.185 106 T N -2.342 112.242 114.554 0.049 0.000 3.088 106 T HA 0.517 4.867 4.350 -0.000 0.000 0.259 106 T C 0.668 175.363 174.700 -0.009 0.000 1.122 106 T CA 0.272 62.382 62.100 0.016 0.000 1.095 106 T CB -0.236 68.656 68.868 0.038 0.000 0.930 106 T HN 0.579 nan 8.240 nan 0.000 0.508 107 A N 1.271 124.073 122.820 -0.029 0.000 2.594 107 A HA 0.733 5.053 4.320 -0.000 0.000 0.295 107 A C -3.243 174.107 177.584 -0.389 0.000 1.071 107 A CA -1.995 49.926 52.037 -0.193 0.000 0.685 107 A CB 1.173 20.041 19.000 -0.219 0.000 1.285 107 A HN 0.054 nan 8.150 nan 0.000 0.405 108 P HA 0.468 nan 4.420 nan 0.000 0.275 108 P C -1.081 175.913 177.300 -0.510 0.000 1.228 108 P CA 0.362 63.303 63.100 -0.265 0.000 0.786 108 P CB 0.420 32.049 31.700 -0.118 0.000 0.927 109 H N -0.371 118.723 119.070 0.040 0.000 2.974 109 H HA 0.405 4.961 4.556 -0.000 0.000 0.366 109 H C -1.158 174.163 175.328 -0.011 0.000 1.155 109 H CA -0.627 55.407 56.048 -0.023 0.000 1.186 109 H CB 1.814 31.651 29.762 0.124 0.000 1.799 109 H HN 0.064 nan 8.280 nan 0.000 0.541 110 V N 3.760 123.651 119.914 -0.038 0.000 2.531 110 V HA 0.362 4.482 4.120 -0.000 0.000 0.301 110 V C -0.823 175.148 176.094 -0.204 0.000 1.034 110 V CA -0.587 61.711 62.300 -0.003 0.000 0.865 110 V CB 1.450 33.272 31.823 -0.001 0.000 0.995 110 V HN 0.468 nan 8.190 nan 0.000 0.424 111 F N 1.615 121.600 119.950 0.058 0.000 2.495 111 F HA 0.595 5.122 4.527 -0.000 0.000 0.327 111 F C 0.618 176.437 175.800 0.033 0.000 1.103 111 F CA -0.416 57.603 58.000 0.032 0.000 0.949 111 F CB 2.304 41.311 39.000 0.011 0.000 1.142 111 F HN 0.343 nan 8.300 nan 0.000 0.457 112 S N 3.840 119.654 115.700 0.190 0.000 2.462 112 S HA 0.712 5.182 4.470 -0.000 0.000 0.294 112 S C -0.546 174.130 174.600 0.126 0.000 1.144 112 S CA -0.530 57.751 58.200 0.134 0.000 1.088 112 S CB 0.750 64.009 63.200 0.098 0.000 1.009 112 S HN 0.373 nan 8.310 nan 0.000 0.484 113 I N 3.101 123.727 120.570 0.093 0.000 2.466 113 I HA 0.336 4.506 4.170 -0.000 0.000 0.289 113 I C -0.530 175.612 176.117 0.042 0.000 1.026 113 I CA -0.861 60.473 61.300 0.057 0.000 1.078 113 I CB 1.940 39.958 38.000 0.030 0.000 1.249 113 I HN 0.578 nan 8.210 nan 0.000 0.429 114 D N 4.977 125.395 120.400 0.030 0.000 2.478 114 D HA 0.413 5.053 4.640 -0.000 0.000 0.263 114 D C 0.917 177.228 176.300 0.019 0.000 1.153 114 D CA -0.681 53.334 54.000 0.025 0.000 1.038 114 D CB 1.201 42.013 40.800 0.019 0.000 1.120 114 D HN 0.485 nan 8.370 nan 0.000 0.564 115 A N -0.481 122.353 122.820 0.022 0.000 2.172 115 A HA 0.240 4.560 4.320 -0.000 0.000 0.216 115 A C 1.765 179.352 177.584 0.004 0.000 1.154 115 A CA 1.285 53.340 52.037 0.030 0.000 0.701 115 A CB -0.916 18.103 19.000 0.032 0.000 0.789 115 A HN 0.658 nan 8.150 nan 0.000 0.465 116 A N -1.768 121.040 122.820 -0.021 0.000 2.423 116 A HA 0.464 4.784 4.320 -0.000 0.000 0.246 116 A C 1.562 179.121 177.584 -0.042 0.000 1.278 116 A CA 0.877 52.881 52.037 -0.056 0.000 0.903 116 A CB -0.817 18.135 19.000 -0.081 0.000 0.997 116 A HN 1.726 nan 8.150 nan 0.000 0.510 117 G N -1.052 107.737 108.800 -0.019 0.000 2.148 117 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.254 117 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.254 117 G C 0.690 175.580 174.900 -0.017 0.000 0.981 117 G CA 0.208 45.294 45.100 -0.022 0.000 0.670 117 G HN 1.452 nan 8.290 nan 0.000 0.528 118 G N -0.187 108.608 108.800 -0.009 0.000 2.361 118 G HA2 0.527 4.487 3.960 -0.000 0.000 0.260 118 G HA3 0.527 4.487 3.960 -0.000 0.000 0.260 118 G C 0.100 175.014 174.900 0.023 0.000 1.261 118 G CA 1.009 46.111 45.100 0.003 0.000 0.897 118 G HN 1.258 nan 8.290 nan 0.000 0.499 119 S N 1.244 116.968 115.700 0.039 0.000 2.594 119 S HA 0.628 5.098 4.470 -0.000 0.000 0.296 119 S C -0.753 173.935 174.600 0.147 0.000 1.124 119 S CA -0.606 57.648 58.200 0.090 0.000 1.011 119 S CB 1.473 64.702 63.200 0.049 0.000 1.016 119 S HN 0.563 nan 8.310 nan 0.000 0.485 120 V N 4.643 124.662 119.914 0.175 0.000 2.577 120 V HA 0.478 4.598 4.120 -0.000 0.000 0.303 120 V C -0.050 176.078 176.094 0.058 0.000 1.042 120 V CA -0.858 61.511 62.300 0.116 0.000 0.872 120 V CB 1.710 33.554 31.823 0.035 0.000 0.998 120 V HN 0.939 nan 8.190 nan 0.000 0.423 121 E N 3.132 123.275 120.200 -0.095 0.000 2.331 121 E HA 0.377 4.727 4.350 -0.000 0.000 0.272 121 E C -1.190 175.238 176.600 -0.287 0.000 1.036 121 E CA -0.194 55.891 56.400 -0.524 0.000 0.864 121 E CB 1.094 30.342 29.700 -0.754 0.000 1.035 121 E HN 0.748 nan 8.360 nan 0.000 0.408 122 D N 2.210 122.433 120.400 -0.294 0.000 2.583 122 D HA 0.133 4.773 4.640 -0.000 0.000 0.248 122 D C 0.945 177.110 176.300 -0.226 0.000 1.209 122 D CA -0.526 53.336 54.000 -0.229 0.000 0.848 122 D CB 1.301 41.980 40.800 -0.201 0.000 1.431 122 D HN 0.538 nan 8.370 nan 0.000 0.436 123 I N -0.844 119.567 120.570 -0.264 0.000 2.439 123 I HA 0.065 4.235 4.170 -0.000 0.000 0.251 123 I C 0.123 176.129 176.117 -0.185 0.000 1.139 123 I CA 0.780 61.956 61.300 -0.206 0.000 1.438 123 I CB -0.219 37.676 38.000 -0.176 0.000 1.085 123 I HN 0.290 nan 8.210 nan 0.000 0.427 124 Y N -0.197 119.954 120.300 -0.249 0.000 2.638 124 Y HA 0.876 5.426 4.550 -0.000 0.000 0.335 124 Y C -0.931 174.885 175.900 -0.141 0.000 1.155 124 Y CA -1.394 56.558 58.100 -0.246 0.000 1.046 124 Y CB 0.592 38.797 38.460 -0.425 0.000 1.303 124 Y HN 0.077 nan 8.280 nan 0.000 0.460 125 A N 0.875 123.765 122.820 0.118 0.000 2.610 125 A HA 0.822 5.142 4.320 -0.000 0.000 0.291 125 A C -1.474 176.072 177.584 -0.063 0.000 1.086 125 A CA -0.206 51.883 52.037 0.087 0.000 0.677 125 A CB 1.526 20.584 19.000 0.096 0.000 1.278 125 A HN 1.306 nan 8.150 nan 0.000 0.414 126 S N -0.693 114.961 115.700 -0.077 0.000 2.546 126 S HA 0.872 5.342 4.470 -0.000 0.000 0.274 126 S C -0.452 174.217 174.600 0.115 0.000 1.121 126 S CA 0.368 58.512 58.200 -0.094 0.000 0.887 126 S CB 1.636 64.609 63.200 -0.378 0.000 1.094 126 S HN 2.033 nan 8.310 nan 0.000 0.474 127 T N 0.164 114.771 114.554 0.088 0.000 2.887 127 T HA 0.929 5.279 4.350 -0.000 0.000 0.292 127 T C 0.435 175.194 174.700 0.097 0.000 1.087 127 T CA -0.012 62.154 62.100 0.110 0.000 1.009 127 T CB 0.779 69.703 68.868 0.095 0.000 1.203 127 T HN 2.080 nan 8.240 nan 0.000 0.518 128 G N 0.626 109.482 108.800 0.095 0.000 2.712 128 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.683 128 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.683 128 G C 0.724 175.684 174.900 0.100 0.000 1.320 128 G CA 0.417 45.571 45.100 0.090 0.000 0.847 128 G HN 1.932 nan 8.290 nan 0.000 0.553 129 S N -1.052 114.710 115.700 0.102 0.000 2.419 129 S HA 0.055 4.525 4.470 -0.000 0.000 0.235 129 S C 2.304 177.014 174.600 0.182 0.000 1.019 129 S CA 1.985 60.257 58.200 0.120 0.000 0.982 129 S CB -0.172 63.099 63.200 0.119 0.000 0.789 129 S HN 2.137 nan 8.310 nan 0.000 0.490 130 G N 1.328 110.249 108.800 0.201 0.000 2.985 130 G HA2 0.105 4.065 3.960 -0.000 0.000 0.209 130 G HA3 0.105 4.065 3.960 -0.000 0.000 0.209 130 G C 1.458 176.524 174.900 0.276 0.000 1.165 130 G CA 0.471 45.770 45.100 0.331 0.000 0.776 130 G HN 0.683 nan 8.290 nan 0.000 0.541 131 S N 1.983 117.780 115.700 0.161 0.000 2.370 131 S HA -0.089 4.381 4.470 -0.000 0.000 0.226 131 S C 0.429 175.144 174.600 0.190 0.000 1.033 131 S CA 1.403 59.697 58.200 0.157 0.000 1.011 131 S CB -1.187 62.136 63.200 0.205 0.000 0.852 131 S HN 0.322 nan 8.310 nan 0.000 0.457 132 P HA -0.050 nan 4.420 nan 0.000 0.216 132 P C 1.007 178.215 177.300 -0.153 0.000 1.150 132 P CA 1.006 64.043 63.100 -0.105 0.000 0.837 132 P CB -0.341 31.130 31.700 -0.383 0.000 0.786 133 F N -0.255 119.752 119.950 0.096 0.000 2.146 133 F HA -0.120 4.407 4.527 -0.000 0.000 0.298 133 F C 2.578 178.401 175.800 0.039 0.000 1.096 133 F CA 0.871 58.906 58.000 0.058 0.000 1.275 133 F CB -1.922 37.099 39.000 0.035 0.000 1.008 133 F HN -0.284 nan 8.300 nan 0.000 0.480 134 V N -0.766 119.253 119.914 0.174 0.000 2.252 134 V HA -0.348 3.772 4.120 -0.000 0.000 0.249 134 V C 2.129 178.193 176.094 -0.051 0.000 1.056 134 V CA 1.931 64.235 62.300 0.008 0.000 1.022 134 V CB -0.924 30.847 31.823 -0.087 0.000 0.641 134 V HN 0.275 nan 8.190 nan 0.000 0.445 135 Y N 1.285 121.598 120.300 0.023 0.000 2.207 135 Y HA -0.149 4.401 4.550 -0.000 0.000 0.287 135 Y C 2.483 178.398 175.900 0.024 0.000 1.156 135 Y CA 1.558 59.679 58.100 0.035 0.000 1.182 135 Y CB -1.104 37.382 38.460 0.044 0.000 0.979 135 Y HN 0.275 nan 8.280 nan 0.000 0.521 136 G N -0.585 108.311 108.800 0.160 0.000 2.459 136 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.217 136 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.217 136 G C 1.817 176.760 174.900 0.072 0.000 1.183 136 G CA 1.498 46.662 45.100 0.108 0.000 0.776 136 G HN 0.279 nan 8.290 nan 0.000 0.552 137 V N 1.071 121.013 119.914 0.048 0.000 2.295 137 V HA -0.136 3.984 4.120 -0.000 0.000 0.246 137 V C 2.931 179.002 176.094 -0.038 0.000 1.049 137 V CA 1.600 63.905 62.300 0.008 0.000 1.024 137 V CB -0.488 31.334 31.823 -0.002 0.000 0.648 137 V HN 0.342 nan 8.190 nan 0.000 0.447 138 L N -0.660 120.490 121.223 -0.121 0.000 2.093 138 L HA -0.104 4.236 4.340 -0.000 0.000 0.208 138 L C 2.729 179.535 176.870 -0.106 0.000 1.085 138 L CA 1.217 55.887 54.840 -0.284 0.000 0.755 138 L CB -0.727 40.842 42.059 -0.817 0.000 0.904 138 L HN 0.293 nan 8.230 nan 0.000 0.435 139 E N -0.164 120.072 120.200 0.058 0.000 2.085 139 E HA -0.233 4.117 4.350 -0.000 0.000 0.194 139 E C 2.381 179.047 176.600 0.109 0.000 0.994 139 E CA 1.676 58.170 56.400 0.158 0.000 0.801 139 E CB -0.167 29.630 29.700 0.162 0.000 0.743 139 E HN 0.316 nan 8.360 nan 0.000 0.453 140 S N -0.394 115.347 115.700 0.068 0.000 2.414 140 S HA -0.069 4.401 4.470 -0.000 0.000 0.227 140 S C 1.626 176.251 174.600 0.042 0.000 1.022 140 S CA 0.937 59.168 58.200 0.052 0.000 0.958 140 S CB 0.206 63.430 63.200 0.040 0.000 0.797 140 S HN 0.203 nan 8.310 nan 0.000 0.493 141 Q N -1.436 118.383 119.800 0.032 0.000 2.288 141 Q HA 0.240 4.580 4.340 -0.000 0.000 0.256 141 Q C -0.471 175.537 176.000 0.014 0.000 0.835 141 Q CA -0.326 55.484 55.803 0.013 0.000 0.958 141 Q CB 0.416 29.150 28.738 -0.007 0.000 1.125 141 Q HN 0.625 nan 8.270 nan 0.000 0.513 142 Y N 1.788 122.029 120.300 -0.099 0.000 2.610 142 Y HA 0.145 4.695 4.550 -0.000 0.000 0.332 142 Y C -0.393 175.496 175.900 -0.017 0.000 1.201 142 Y CA 0.350 58.388 58.100 -0.103 0.000 1.465 142 Y CB 0.848 39.181 38.460 -0.212 0.000 1.283 142 Y HN -0.184 nan 8.280 nan 0.000 0.563 143 S N 4.476 119.717 115.700 -0.765 0.000 2.557 143 S HA 0.262 4.732 4.470 -0.000 0.000 0.291 143 S C 0.272 174.318 174.600 -0.924 0.000 1.116 143 S CA -0.732 57.096 58.200 -0.620 0.000 0.992 143 S CB 1.212 64.245 63.200 -0.277 0.000 1.028 143 S HN 0.897 nan 8.310 nan 0.000 0.484 144 E N 2.456 122.324 120.200 -0.554 0.000 2.331 144 E HA -0.092 4.258 4.350 -0.000 0.000 0.199 144 E C 1.008 177.510 176.600 -0.163 0.000 1.008 144 E CA 0.843 57.107 56.400 -0.226 0.000 0.843 144 E CB 0.110 29.834 29.700 0.041 0.000 0.761 144 E HN 0.546 nan 8.360 nan 0.000 0.507 145 K N -0.162 120.129 120.400 -0.181 0.000 2.404 145 K HA 0.135 4.455 4.320 -0.000 0.000 0.194 145 K C 0.471 176.998 176.600 -0.121 0.000 1.023 145 K CA -0.078 56.140 56.287 -0.114 0.000 1.094 145 K CB 0.255 32.704 32.500 -0.086 0.000 0.841 145 K HN 0.120 nan 8.250 nan 0.000 0.523 146 M N 1.960 121.452 119.600 -0.179 0.000 2.252 146 M HA -0.044 4.436 4.480 -0.000 0.000 0.333 146 M C 0.870 177.118 176.300 -0.087 0.000 1.111 146 M CA 0.388 55.605 55.300 -0.139 0.000 1.140 146 M CB 0.449 32.943 32.600 -0.177 0.000 1.538 146 M HN 0.102 nan 8.290 nan 0.000 0.448 147 T N -0.528 113.987 114.554 -0.064 0.000 2.813 147 T HA 0.184 4.534 4.350 -0.000 0.000 0.297 147 T C 1.186 175.863 174.700 -0.038 0.000 1.036 147 T CA -1.104 60.970 62.100 -0.044 0.000 1.044 147 T CB 0.759 69.605 68.868 -0.036 0.000 0.993 147 T HN 0.440 nan 8.240 nan 0.000 0.535 148 V N 1.429 121.327 119.914 -0.027 0.000 2.282 148 V HA -0.201 3.919 4.120 -0.000 0.000 0.249 148 V C 2.577 178.655 176.094 -0.027 0.000 1.057 148 V CA 2.347 64.634 62.300 -0.022 0.000 1.032 148 V CB -0.887 30.925 31.823 -0.018 0.000 0.645 148 V HN 0.898 nan 8.190 nan 0.000 0.447 149 D N -0.342 120.042 120.400 -0.027 0.000 2.123 149 D HA -0.175 4.465 4.640 -0.000 0.000 0.196 149 D C 2.261 178.543 176.300 -0.031 0.000 0.992 149 D CA 1.456 55.439 54.000 -0.028 0.000 0.833 149 D CB -0.202 40.582 40.800 -0.026 0.000 0.954 149 D HN 0.592 nan 8.370 nan 0.000 0.455 150 E N -0.080 120.097 120.200 -0.037 0.000 2.106 150 E HA -0.063 4.287 4.350 -0.000 0.000 0.192 150 E C 2.193 178.767 176.600 -0.043 0.000 0.984 150 E CA 0.931 57.304 56.400 -0.044 0.000 0.806 150 E CB -0.201 29.465 29.700 -0.057 0.000 0.750 150 E HN 0.277 nan 8.360 nan 0.000 0.458 151 G N 0.923 109.700 108.800 -0.038 0.000 2.418 151 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.217 151 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.217 151 G C 1.743 176.632 174.900 -0.018 0.000 1.158 151 G CA 0.704 45.793 45.100 -0.019 0.000 0.771 151 G HN 0.118 nan 8.290 nan 0.000 0.545 152 V N 1.339 121.238 119.914 -0.025 0.000 2.343 152 V HA -0.161 3.959 4.120 -0.000 0.000 0.247 152 V C 2.573 178.649 176.094 -0.030 0.000 1.051 152 V CA 2.168 64.450 62.300 -0.030 0.000 1.036 152 V CB -0.407 31.396 31.823 -0.034 0.000 0.654 152 V HN 0.257 nan 8.190 nan 0.000 0.451 153 D N -0.207 120.176 120.400 -0.029 0.000 2.117 153 D HA -0.144 4.496 4.640 -0.000 0.000 0.197 153 D C 1.956 178.238 176.300 -0.029 0.000 0.987 153 D CA 1.144 55.127 54.000 -0.028 0.000 0.829 153 D CB -0.288 40.495 40.800 -0.028 0.000 0.961 153 D HN 0.348 nan 8.370 nan 0.000 0.460 154 L N 1.002 122.206 121.223 -0.030 0.000 1.994 154 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 154 L C 2.438 179.285 176.870 -0.038 0.000 1.071 154 L CA 1.515 56.336 54.840 -0.032 0.000 0.745 154 L CB -0.795 41.248 42.059 -0.026 0.000 0.892 154 L HN 0.067 nan 8.230 nan 0.000 0.431 155 V N -2.245 117.647 119.914 -0.036 0.000 2.407 155 V HA -0.241 3.879 4.120 -0.000 0.000 0.248 155 V C 2.431 178.503 176.094 -0.036 0.000 1.055 155 V CA 1.973 64.247 62.300 -0.043 0.000 1.049 155 V CB -1.008 30.792 31.823 -0.039 0.000 0.662 155 V HN 0.464 nan 8.190 nan 0.000 0.455 156 I N -0.023 120.528 120.570 -0.031 0.000 2.179 156 I HA -0.179 3.991 4.170 -0.000 0.000 0.242 156 I C 3.141 179.243 176.117 -0.024 0.000 1.088 156 I CA 1.914 63.198 61.300 -0.027 0.000 1.357 156 I CB -0.478 37.506 38.000 -0.026 0.000 1.051 156 I HN 0.216 nan 8.210 nan 0.000 0.409 157 R N 0.769 121.254 120.500 -0.025 0.000 2.091 157 R HA -0.163 4.177 4.340 -0.000 0.000 0.238 157 R C 2.417 178.707 176.300 -0.018 0.000 1.136 157 R CA 1.626 57.714 56.100 -0.021 0.000 0.959 157 R CB -0.594 29.694 30.300 -0.020 0.000 0.856 157 R HN 0.394 nan 8.270 nan 0.000 0.437 158 A N 1.340 124.145 122.820 -0.026 0.000 1.877 158 A HA -0.130 4.190 4.320 -0.000 0.000 0.216 158 A C 2.205 179.787 177.584 -0.004 0.000 1.186 158 A CA 1.226 53.250 52.037 -0.022 0.000 0.620 158 A CB -0.468 18.495 19.000 -0.062 0.000 0.822 158 A HN 0.177 nan 8.150 nan 0.000 0.443 159 I N -0.183 120.379 120.570 -0.014 0.000 2.315 159 I HA -0.188 3.982 4.170 -0.000 0.000 0.248 159 I C 2.582 178.693 176.117 -0.010 0.000 1.117 159 I CA 1.232 62.529 61.300 -0.005 0.000 1.404 159 I CB -0.246 37.748 38.000 -0.010 0.000 1.071 159 I HN 0.212 nan 8.210 nan 0.000 0.419 160 S N 0.959 116.648 115.700 -0.018 0.000 2.368 160 S HA -0.178 4.292 4.470 -0.000 0.000 0.225 160 S C 2.295 176.873 174.600 -0.038 0.000 1.030 160 S CA 1.359 59.544 58.200 -0.026 0.000 0.999 160 S CB -0.372 62.814 63.200 -0.024 0.000 0.844 160 S HN 0.548 nan 8.310 nan 0.000 0.459 161 A N 1.666 124.471 122.820 -0.025 0.000 1.902 161 A HA 0.090 4.410 4.320 -0.000 0.000 0.217 161 A C 2.377 179.905 177.584 -0.093 0.000 1.181 161 A CA 1.728 53.744 52.037 -0.034 0.000 0.623 161 A CB -1.126 17.886 19.000 0.019 0.000 0.818 161 A HN 0.520 nan 8.150 nan 0.000 0.443 162 A N -0.166 122.637 122.820 -0.029 0.000 1.902 162 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 162 A C 2.089 179.576 177.584 -0.161 0.000 1.181 162 A CA 1.867 53.871 52.037 -0.054 0.000 0.623 162 A CB -0.453 18.620 19.000 0.121 0.000 0.818 162 A HN 0.546 nan 8.150 nan 0.000 0.443 163 K N -0.641 119.705 120.400 -0.089 0.000 2.147 163 K HA -0.133 4.187 4.320 -0.000 0.000 0.205 163 K C 2.125 178.651 176.600 -0.124 0.000 1.049 163 K CA 1.272 57.510 56.287 -0.082 0.000 0.936 163 K CB -0.080 32.393 32.500 -0.045 0.000 0.722 163 K HN 0.398 nan 8.250 nan 0.000 0.446 164 Q N 0.012 119.719 119.800 -0.155 0.000 2.297 164 Q HA -0.046 4.294 4.340 -0.000 0.000 0.204 164 Q C 1.447 177.303 176.000 -0.239 0.000 0.962 164 Q CA 1.117 56.825 55.803 -0.159 0.000 0.879 164 Q CB 0.356 29.017 28.738 -0.128 0.000 0.947 164 Q HN 0.204 nan 8.270 nan 0.000 0.462 165 R N -0.271 119.964 120.500 -0.441 0.000 2.487 165 R HA 0.140 4.480 4.340 -0.000 0.000 0.272 165 R C -0.331 175.617 176.300 -0.586 0.000 0.928 165 R CA 0.030 55.744 56.100 -0.643 0.000 1.077 165 R CB 0.719 30.314 30.300 -1.176 0.000 1.265 165 R HN 0.043 nan 8.270 nan 0.000 0.537 166 D N 0.660 120.826 120.400 -0.390 0.000 2.453 166 D HA 0.069 4.709 4.640 -0.000 0.000 0.238 166 D C 0.918 177.198 176.300 -0.033 0.000 1.088 166 D CA -0.198 53.751 54.000 -0.085 0.000 0.854 166 D CB 1.395 42.237 40.800 0.070 0.000 1.076 166 D HN -0.039 nan 8.370 nan 0.000 0.533 167 S N 2.418 118.117 115.700 -0.002 0.000 2.474 167 S HA -0.107 4.363 4.470 -0.000 0.000 0.235 167 S C 1.732 176.351 174.600 0.031 0.000 0.997 167 S CA 0.590 58.796 58.200 0.009 0.000 0.949 167 S CB -0.081 63.129 63.200 0.017 0.000 0.766 167 S HN 0.420 nan 8.310 nan 0.000 0.517 168 A N 0.515 123.365 122.820 0.049 0.000 2.238 168 A HA 0.491 4.811 4.320 -0.000 0.000 0.208 168 A C 0.844 178.460 177.584 0.053 0.000 1.177 168 A CA -0.177 51.895 52.037 0.058 0.000 0.804 168 A CB -0.117 18.926 19.000 0.071 0.000 0.823 168 A HN 0.408 nan 8.150 nan 0.000 0.482 169 S N -1.172 114.552 115.700 0.040 0.000 2.503 169 S HA 0.770 5.240 4.470 -0.000 0.000 0.301 169 S C 0.053 174.662 174.600 0.015 0.000 1.087 169 S CA 0.020 58.240 58.200 0.032 0.000 1.042 169 S CB 1.868 65.088 63.200 0.034 0.000 1.043 169 S HN 1.058 nan 8.310 nan 0.000 0.489 170 G N 0.054 108.864 108.800 0.016 0.000 2.322 170 G HA2 0.615 4.575 3.960 -0.000 0.000 0.295 170 G HA3 0.615 4.575 3.960 -0.000 0.000 0.295 170 G C -0.316 174.591 174.900 0.012 0.000 1.369 170 G CA 0.392 45.498 45.100 0.009 0.000 0.821 170 G HN 1.468 nan 8.290 nan 0.000 0.536 171 G N -1.153 107.652 108.800 0.008 0.000 2.698 171 G HA2 0.326 4.286 3.960 -0.000 0.000 0.225 171 G HA3 0.326 4.286 3.960 -0.000 0.000 0.225 171 G C 0.107 175.007 174.900 -0.000 0.000 1.345 171 G CA 0.489 45.593 45.100 0.008 0.000 0.871 171 G HN 2.107 nan 8.290 nan 0.000 0.540 172 M N 0.213 119.812 119.600 -0.002 0.000 2.245 172 M HA 0.567 5.047 4.480 -0.000 0.000 0.344 172 M C 0.666 176.957 176.300 -0.014 0.000 1.170 172 M CA -0.218 55.076 55.300 -0.009 0.000 1.135 172 M CB 0.005 32.599 32.600 -0.011 0.000 1.574 172 M HN 0.449 nan 8.290 nan 0.000 0.452 173 I N 3.593 124.152 120.570 -0.017 0.000 2.474 173 I HA 0.154 4.324 4.170 -0.000 0.000 0.287 173 I C -0.250 175.850 176.117 -0.029 0.000 1.048 173 I CA -0.174 61.113 61.300 -0.021 0.000 1.383 173 I CB 0.694 38.681 38.000 -0.021 0.000 1.412 173 I HN 0.561 nan 8.210 nan 0.000 0.531 174 D N 5.887 126.266 120.400 -0.034 0.000 2.408 174 D HA 0.501 5.141 4.640 -0.000 0.000 0.243 174 D C -1.124 175.147 176.300 -0.049 0.000 1.075 174 D CA -0.197 53.776 54.000 -0.045 0.000 0.832 174 D CB 1.693 42.459 40.800 -0.058 0.000 1.162 174 D HN 0.083 nan 8.370 nan 0.000 0.515 175 V N 2.108 121.986 119.914 -0.060 0.000 2.656 175 V HA 0.876 4.995 4.120 -0.000 0.000 0.307 175 V C -0.100 175.919 176.094 -0.125 0.000 1.051 175 V CA -0.921 61.334 62.300 -0.075 0.000 0.893 175 V CB 1.520 33.304 31.823 -0.065 0.000 0.999 175 V HN 0.728 nan 8.190 nan 0.000 0.426 176 A N 3.844 126.556 122.820 -0.179 0.000 2.365 176 A HA 0.929 5.249 4.320 -0.000 0.000 0.318 176 A C -1.050 176.357 177.584 -0.295 0.000 1.091 176 A CA -0.609 51.208 52.037 -0.367 0.000 0.763 176 A CB 1.901 20.448 19.000 -0.754 0.000 1.248 176 A HN 0.678 nan 8.150 nan 0.000 0.442 177 V N 2.765 122.502 119.914 -0.295 0.000 2.555 177 V HA 0.478 4.598 4.120 -0.000 0.000 0.302 177 V C -0.474 175.522 176.094 -0.164 0.000 1.038 177 V CA -0.244 61.955 62.300 -0.168 0.000 0.887 177 V CB 1.488 33.252 31.823 -0.099 0.000 0.991 177 V HN 0.718 nan 8.190 nan 0.000 0.434 178 I N 4.514 125.049 120.570 -0.058 0.000 2.389 178 I HA 0.608 4.778 4.170 -0.000 0.000 0.288 178 I C 0.082 176.252 176.117 0.089 0.000 0.999 178 I CA -0.181 61.145 61.300 0.044 0.000 1.129 178 I CB 2.034 40.110 38.000 0.127 0.000 1.288 178 I HN 0.775 nan 8.210 nan 0.000 0.444 179 T N 1.578 116.211 114.554 0.132 0.000 2.906 179 T HA 0.454 4.804 4.350 -0.000 0.000 0.295 179 T C 0.840 175.678 174.700 0.230 0.000 1.075 179 T CA -0.918 61.259 62.100 0.128 0.000 1.005 179 T CB 2.538 71.451 68.868 0.074 0.000 1.136 179 T HN 0.357 nan 8.240 nan 0.000 0.498 180 R N 0.539 121.111 120.500 0.120 0.000 2.120 180 R HA -0.024 4.316 4.340 -0.000 0.000 0.234 180 R C 2.181 178.605 176.300 0.207 0.000 1.123 180 R CA 1.400 57.546 56.100 0.076 0.000 0.975 180 R CB -0.500 29.761 30.300 -0.065 0.000 0.866 180 R HN 0.821 nan 8.270 nan 0.000 0.446 181 K N 0.295 120.775 120.400 0.133 0.000 2.025 181 K HA -0.125 4.195 4.320 -0.000 0.000 0.207 181 K C 0.536 177.210 176.600 0.123 0.000 1.049 181 K CA 1.771 58.123 56.287 0.107 0.000 0.933 181 K CB 0.136 32.672 32.500 0.061 0.000 0.714 181 K HN -0.020 nan 8.250 nan 0.000 0.438 182 D N -0.624 119.846 120.400 0.116 0.000 2.433 182 D HA 0.157 4.797 4.640 -0.000 0.000 0.211 182 D C 0.741 177.076 176.300 0.058 0.000 1.114 182 D CA 0.777 54.821 54.000 0.073 0.000 0.837 182 D CB 0.965 41.789 40.800 0.041 0.000 0.984 182 D HN 0.482 nan 8.370 nan 0.000 0.505 183 G N 1.241 110.116 108.800 0.125 0.000 2.569 183 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.259 183 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.259 183 G C -0.354 174.602 174.900 0.093 0.000 1.263 183 G CA -0.244 44.845 45.100 -0.019 0.000 0.928 183 G HN 0.274 nan 8.290 nan 0.000 0.572 184 Y N 0.372 120.629 120.300 -0.071 0.000 2.402 184 Y HA 0.507 5.057 4.550 -0.000 0.000 0.333 184 Y C 0.304 176.189 175.900 -0.024 0.000 1.076 184 Y CA -0.151 57.939 58.100 -0.017 0.000 1.299 184 Y CB 0.888 39.337 38.460 -0.019 0.000 1.197 184 Y HN 0.576 nan 8.280 nan 0.000 0.517 185 V N 7.482 127.264 119.914 -0.219 0.000 2.524 185 V HA 0.187 4.307 4.120 -0.000 0.000 0.297 185 V C -0.559 175.366 176.094 -0.281 0.000 1.035 185 V CA -1.048 61.175 62.300 -0.128 0.000 0.867 185 V CB 1.473 33.256 31.823 -0.068 0.000 1.004 185 V HN 0.746 nan 8.190 nan 0.000 0.426 186 Q N 4.380 124.101 119.800 -0.131 0.000 2.293 186 Q HA 0.439 4.779 4.340 -0.000 0.000 0.263 186 Q C -0.627 175.327 176.000 -0.076 0.000 1.002 186 Q CA -0.392 55.342 55.803 -0.114 0.000 0.910 186 Q CB 0.867 29.626 28.738 0.034 0.000 1.185 186 Q HN 0.668 nan 8.270 nan 0.000 0.401 187 L N 6.455 127.624 121.223 -0.091 0.000 2.456 187 L HA 0.188 4.528 4.340 -0.000 0.000 0.272 187 L C -1.921 174.925 176.870 -0.040 0.000 1.189 187 L CA -1.819 52.985 54.840 -0.060 0.000 0.846 187 L CB -0.009 42.013 42.059 -0.061 0.000 1.111 187 L HN 0.535 nan 8.230 nan 0.000 0.475 188 P HA 0.034 nan 4.420 nan 0.000 0.268 188 P C 0.615 177.902 177.300 -0.023 0.000 1.205 188 P CA -0.060 63.027 63.100 -0.021 0.000 0.771 188 P CB 0.596 32.285 31.700 -0.017 0.000 0.858 189 T N 0.934 115.476 114.554 -0.020 0.000 2.720 189 T HA -0.185 4.165 4.350 -0.000 0.000 0.268 189 T C 1.277 175.967 174.700 -0.017 0.000 1.037 189 T CA 2.022 64.111 62.100 -0.019 0.000 1.144 189 T CB -0.757 68.102 68.868 -0.016 0.000 0.864 189 T HN 0.644 nan 8.240 nan 0.000 0.444 190 D N 1.056 121.447 120.400 -0.014 0.000 2.218 190 D HA -0.167 4.473 4.640 -0.000 0.000 0.204 190 D C 1.976 178.267 176.300 -0.015 0.000 0.976 190 D CA 1.075 55.067 54.000 -0.013 0.000 0.853 190 D CB -0.591 40.203 40.800 -0.010 0.000 0.939 190 D HN 0.470 nan 8.370 nan 0.000 0.481 191 Q N -0.295 119.495 119.800 -0.017 0.000 2.083 191 Q HA -0.093 4.247 4.340 -0.000 0.000 0.198 191 Q C 2.140 178.128 176.000 -0.021 0.000 0.969 191 Q CA 0.685 56.477 55.803 -0.019 0.000 0.838 191 Q CB 0.083 28.808 28.738 -0.022 0.000 0.900 191 Q HN 0.177 nan 8.270 nan 0.000 0.436 192 I N 1.375 121.931 120.570 -0.023 0.000 2.179 192 I HA -0.249 3.921 4.170 -0.000 0.000 0.242 192 I C 2.066 178.171 176.117 -0.020 0.000 1.088 192 I CA 1.556 62.841 61.300 -0.024 0.000 1.357 192 I CB -1.296 36.688 38.000 -0.027 0.000 1.051 192 I HN 0.319 nan 8.210 nan 0.000 0.409 193 E N 0.318 120.508 120.200 -0.017 0.000 2.110 193 E HA -0.210 4.140 4.350 -0.000 0.000 0.193 193 E C 2.344 178.936 176.600 -0.014 0.000 0.988 193 E CA 1.601 57.992 56.400 -0.015 0.000 0.804 193 E CB -0.101 29.591 29.700 -0.012 0.000 0.745 193 E HN 0.350 nan 8.360 nan 0.000 0.458 194 S N 0.400 116.091 115.700 -0.014 0.000 2.368 194 S HA -0.151 4.319 4.470 -0.000 0.000 0.225 194 S C 1.914 176.505 174.600 -0.015 0.000 1.030 194 S CA 1.065 59.257 58.200 -0.014 0.000 0.999 194 S CB 0.011 63.203 63.200 -0.013 0.000 0.844 194 S HN 0.143 nan 8.310 nan 0.000 0.459 195 R N 0.202 120.692 120.500 -0.017 0.000 2.092 195 R HA 0.086 4.426 4.340 -0.000 0.000 0.231 195 R C 2.304 178.593 176.300 -0.017 0.000 1.119 195 R CA 1.614 57.703 56.100 -0.018 0.000 0.970 195 R CB -0.473 29.814 30.300 -0.021 0.000 0.864 195 R HN 0.463 nan 8.270 nan 0.000 0.440 196 I N 0.614 121.174 120.570 -0.017 0.000 2.163 196 I HA -0.325 3.845 4.170 -0.000 0.000 0.243 196 I C 2.453 178.562 176.117 -0.015 0.000 1.085 196 I CA 1.493 62.783 61.300 -0.016 0.000 1.347 196 I CB -0.253 37.737 38.000 -0.016 0.000 1.044 196 I HN 0.150 nan 8.210 nan 0.000 0.408 197 R N 1.294 121.786 120.500 -0.013 0.000 2.080 197 R HA -0.219 4.121 4.340 -0.000 0.000 0.236 197 R C 2.263 178.556 176.300 -0.012 0.000 1.137 197 R CA 2.016 58.109 56.100 -0.012 0.000 0.943 197 R CB -0.491 29.802 30.300 -0.011 0.000 0.846 197 R HN 0.460 nan 8.270 nan 0.000 0.431 198 K N 0.766 121.158 120.400 -0.013 0.000 2.439 198 K HA -0.060 4.260 4.320 -0.000 0.000 0.197 198 K C 1.593 178.185 176.600 -0.013 0.000 1.041 198 K CA 1.134 57.413 56.287 -0.013 0.000 0.970 198 K CB 0.002 32.494 32.500 -0.013 0.000 0.773 198 K HN 0.181 nan 8.250 nan 0.000 0.479 199 L N 0.542 121.757 121.223 -0.014 0.000 2.567 199 L HA 0.207 4.547 4.340 -0.000 0.000 0.225 199 L C 0.787 177.649 176.870 -0.013 0.000 1.119 199 L CA 0.373 55.204 54.840 -0.015 0.000 0.871 199 L CB 0.036 42.085 42.059 -0.017 0.000 1.036 199 L HN 0.572 nan 8.230 nan 0.000 0.459 200 G N 1.023 109.815 108.800 -0.013 0.000 2.256 200 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.272 200 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.272 200 G C -0.096 174.796 174.900 -0.013 0.000 1.076 200 G CA 0.136 45.230 45.100 -0.012 0.000 0.882 200 G HN 0.221 nan 8.290 nan 0.000 0.497 201 L N -1.523 119.692 121.223 -0.014 0.000 2.391 201 L HA 0.827 5.167 4.340 -0.000 0.000 0.266 201 L C 0.906 177.767 176.870 -0.016 0.000 1.035 201 L CA -1.527 53.303 54.840 -0.016 0.000 0.877 201 L CB 1.124 43.173 42.059 -0.017 0.000 1.504 201 L HN 0.083 nan 8.230 nan 0.000 0.503 202 I N 0.443 121.003 120.570 -0.018 0.000 2.740 202 I HA 0.473 4.643 4.170 -0.000 0.000 0.303 202 I C -0.604 175.503 176.117 -0.017 0.000 1.044 202 I CA -0.775 60.515 61.300 -0.017 0.000 1.064 202 I CB 2.004 39.993 38.000 -0.019 0.000 1.249 202 I HN 0.392 nan 8.210 nan 0.000 0.433 203 L N 0.000 121.215 121.223 -0.014 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 -0.011 0.000 0.813 203 L CB 0.000 42.052 42.059 -0.012 0.000 0.961 203 L HN 0.000 nan 8.230 nan 0.000 0.502