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 3c91_1_Z 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 0.000 174.726 174.700 0.044 0.000 1.109 1 T CA 0.000 62.124 62.100 0.040 0.000 1.349 1 T CB 0.000 68.888 68.868 0.033 0.000 0.612 2 T N 2.121 116.701 114.554 0.042 0.000 2.912 2 T HA 0.830 5.178 4.350 -0.003 0.000 0.299 2 T C -0.526 174.192 174.700 0.030 0.000 1.052 2 T CA 0.279 62.406 62.100 0.045 0.000 0.996 2 T CB 1.799 70.706 68.868 0.066 0.000 1.070 2 T HN 1.320 nan 8.240 nan 0.000 0.465 3 T N 0.206 114.778 114.554 0.029 0.000 2.896 3 T HA 0.800 5.148 4.350 -0.003 0.000 0.297 3 T C -1.171 173.535 174.700 0.011 0.000 1.108 3 T CA -0.724 61.386 62.100 0.017 0.000 1.004 3 T CB 1.609 70.490 68.868 0.023 0.000 1.159 3 T HN 1.135 nan 8.240 nan 0.000 0.499 4 V N 0.293 120.207 119.914 -0.001 0.000 2.969 4 V HA 0.860 4.979 4.120 -0.003 0.000 0.304 4 V C -0.546 175.543 176.094 -0.008 0.000 1.192 4 V CA 0.137 62.425 62.300 -0.019 0.000 0.962 4 V CB 1.837 33.632 31.823 -0.047 0.000 1.045 4 V HN 1.555 nan 8.190 nan 0.000 0.428 5 G N 5.365 114.162 108.800 -0.006 0.000 2.590 5 G HA2 0.746 4.705 3.960 -0.003 0.000 0.310 5 G HA3 0.746 4.705 3.960 -0.003 0.000 0.310 5 G C -1.580 173.317 174.900 -0.004 0.000 1.347 5 G CA -0.510 44.596 45.100 0.010 0.000 0.963 5 G HN 1.040 nan 8.290 nan 0.000 0.494 6 I N 1.265 121.828 120.570 -0.011 0.000 2.582 6 I HA 0.567 4.735 4.170 -0.003 0.000 0.292 6 I C -0.568 175.546 176.117 -0.005 0.000 1.066 6 I CA -0.497 60.781 61.300 -0.037 0.000 1.053 6 I CB 2.408 40.358 38.000 -0.083 0.000 1.241 6 I HN 0.410 nan 8.210 nan 0.000 0.421 7 T N 7.756 122.309 114.554 -0.002 0.000 2.867 7 T HA 0.746 5.094 4.350 -0.003 0.000 0.282 7 T C -1.086 173.677 174.700 0.105 0.000 1.000 7 T CA -0.337 61.781 62.100 0.030 0.000 1.042 7 T CB 1.084 69.958 68.868 0.010 0.000 0.973 7 T HN 0.440 nan 8.240 nan 0.000 0.465 8 L N 1.526 122.790 121.223 0.068 0.000 2.592 8 L HA 0.676 5.014 4.340 -0.003 0.000 0.258 8 L C 0.322 177.202 176.870 0.016 0.000 0.926 8 L CA -1.323 53.561 54.840 0.074 0.000 0.885 8 L CB 0.930 43.037 42.059 0.080 0.000 1.380 8 L HN 0.440 nan 8.230 nan 0.000 0.415 9 K N 1.178 121.581 120.400 0.005 0.000 4.389 9 K HA -0.306 4.012 4.320 -0.003 0.000 0.336 9 K C 0.442 177.025 176.600 -0.029 0.000 0.673 9 K CA 2.721 58.998 56.287 -0.016 0.000 1.208 9 K CB -0.981 31.507 32.500 -0.020 0.000 0.819 9 K HN 1.029 nan 8.250 nan 0.000 0.767 10 D N 0.194 120.577 120.400 -0.029 0.000 2.891 10 D HA 0.558 5.196 4.640 -0.003 0.000 0.332 10 D C -1.026 175.252 176.300 -0.036 0.000 1.369 10 D CA 0.751 54.727 54.000 -0.039 0.000 0.827 10 D CB 0.603 41.381 40.800 -0.037 0.000 1.141 10 D HN 0.518 nan 8.370 nan 0.000 0.464 11 A N -0.655 122.147 122.820 -0.029 0.000 2.544 11 A HA 0.642 4.961 4.320 -0.003 0.000 0.291 11 A C -1.793 175.786 177.584 -0.008 0.000 1.055 11 A CA -0.676 51.350 52.037 -0.019 0.000 0.651 11 A CB 1.582 20.573 19.000 -0.016 0.000 1.296 11 A HN 0.034 nan 8.150 nan 0.000 0.431 12 V N 1.046 120.961 119.914 0.003 0.000 2.841 12 V HA 0.816 4.934 4.120 -0.003 0.000 0.310 12 V C -1.412 174.686 176.094 0.006 0.000 1.090 12 V CA -0.645 61.664 62.300 0.014 0.000 0.930 12 V CB 1.539 33.384 31.823 0.037 0.000 1.014 12 V HN 0.811 nan 8.190 nan 0.000 0.425 13 I N 6.444 127.015 120.570 0.001 0.000 2.646 13 I HA 0.615 4.783 4.170 -0.003 0.000 0.299 13 I C -0.338 175.775 176.117 -0.007 0.000 1.036 13 I CA -0.625 60.664 61.300 -0.018 0.000 1.074 13 I CB 2.222 40.208 38.000 -0.023 0.000 1.258 13 I HN 0.454 nan 8.210 nan 0.000 0.430 14 M N 4.360 123.950 119.600 -0.016 0.000 2.324 14 M HA 0.763 5.242 4.480 -0.003 0.000 0.288 14 M C -1.115 175.175 176.300 -0.017 0.000 1.097 14 M CA -0.467 54.835 55.300 0.003 0.000 0.928 14 M CB 2.538 35.166 32.600 0.047 0.000 1.648 14 M HN 0.733 nan 8.290 nan 0.000 0.460 15 A N 1.527 124.338 122.820 -0.015 0.000 2.587 15 A HA 1.014 5.333 4.320 -0.003 0.000 0.293 15 A C -0.757 176.815 177.584 -0.019 0.000 1.087 15 A CA -0.605 51.417 52.037 -0.025 0.000 0.692 15 A CB 2.007 20.990 19.000 -0.028 0.000 1.291 15 A HN 0.817 nan 8.150 nan 0.000 0.407 16 T N -1.429 113.109 114.554 -0.027 0.000 2.821 16 T HA 0.691 5.039 4.350 -0.003 0.000 0.306 16 T C -0.502 174.184 174.700 -0.022 0.000 1.313 16 T CA -0.487 61.599 62.100 -0.023 0.000 1.012 16 T CB 1.464 70.307 68.868 -0.041 0.000 1.298 16 T HN 0.940 nan 8.240 nan 0.000 0.502 17 E N 1.057 121.251 120.200 -0.009 0.000 2.961 17 E HA 0.631 4.980 4.350 -0.003 0.000 0.254 17 E C 0.359 176.951 176.600 -0.014 0.000 1.192 17 E CA -1.081 55.316 56.400 -0.006 0.000 1.069 17 E CB 0.460 30.166 29.700 0.009 0.000 1.338 17 E HN 0.883 nan 8.360 nan 0.000 0.596 18 R N -0.521 119.975 120.500 -0.006 0.000 2.579 18 R HA 0.287 4.625 4.340 -0.003 0.000 0.386 18 R C -0.617 175.688 176.300 0.009 0.000 1.065 18 R CA -0.538 55.557 56.100 -0.008 0.000 1.143 18 R CB 0.061 30.346 30.300 -0.025 0.000 1.357 18 R HN 0.438 nan 8.270 nan 0.000 0.644 19 R N 1.490 122.000 120.500 0.016 0.000 2.254 19 R HA 0.367 4.705 4.340 -0.003 0.000 0.318 19 R C -0.809 175.505 176.300 0.025 0.000 1.031 19 R CA -0.466 55.647 56.100 0.022 0.000 0.905 19 R CB 1.875 32.188 30.300 0.021 0.000 1.050 19 R HN 0.142 nan 8.270 nan 0.000 0.456 20 V N 3.869 123.803 119.914 0.034 0.000 2.378 20 V HA 0.489 4.607 4.120 -0.003 0.000 0.288 20 V C -0.873 175.212 176.094 -0.015 0.000 1.016 20 V CA -0.089 62.233 62.300 0.035 0.000 0.840 20 V CB 1.511 33.381 31.823 0.078 0.000 0.994 20 V HN 0.965 nan 8.190 nan 0.000 0.431 21 T N 5.970 120.505 114.554 -0.030 0.000 2.910 21 T HA 0.607 4.956 4.350 -0.003 0.000 0.287 21 T C -0.603 174.053 174.700 -0.073 0.000 1.050 21 T CA -0.803 61.248 62.100 -0.081 0.000 1.011 21 T CB 1.713 70.566 68.868 -0.025 0.000 1.195 21 T HN 0.905 nan 8.240 nan 0.000 0.540 22 M N 3.169 122.715 119.600 -0.089 0.000 1.960 22 M HA 0.310 4.788 4.480 -0.003 0.000 0.271 22 M C 0.059 176.396 176.300 0.062 0.000 0.862 22 M CA -0.060 55.227 55.300 -0.021 0.000 0.854 22 M CB -0.416 32.154 32.600 -0.049 0.000 1.575 22 M HN 1.078 nan 8.290 nan 0.000 0.375 23 E N 0.782 121.013 120.200 0.052 0.000 3.397 23 E HA -0.327 4.021 4.350 -0.003 0.000 0.365 23 E C 0.088 176.732 176.600 0.073 0.000 1.403 23 E CA 2.221 58.658 56.400 0.063 0.000 1.492 23 E CB -1.006 28.737 29.700 0.072 0.000 1.589 23 E HN 0.923 nan 8.360 nan 0.000 0.428 24 N N 1.021 119.782 118.700 0.103 0.000 2.294 24 N HA -0.021 4.718 4.740 -0.003 0.000 0.186 24 N C 0.400 176.016 175.510 0.176 0.000 1.107 24 N CA 0.081 53.193 53.050 0.105 0.000 0.884 24 N CB 0.189 38.724 38.487 0.079 0.000 1.030 24 N HN 0.181 nan 8.380 nan 0.000 0.482 25 F N 4.162 124.109 119.950 -0.005 0.000 2.494 25 F HA 0.271 4.796 4.527 -0.004 0.000 0.351 25 F C 0.498 176.283 175.800 -0.025 0.000 1.205 25 F CA -2.139 55.851 58.000 -0.017 0.000 1.125 25 F CB -0.138 38.848 39.000 -0.022 0.000 1.268 25 F HN -0.076 nan 8.300 nan 0.000 0.593 26 I N 8.819 129.487 120.570 0.164 0.000 2.372 26 I HA -0.050 4.118 4.170 -0.003 0.000 0.298 26 I C 0.883 176.816 176.117 -0.307 0.000 1.137 26 I CA 0.326 61.585 61.300 -0.069 0.000 1.314 26 I CB 0.395 38.409 38.000 0.025 0.000 1.444 26 I HN 0.872 nan 8.210 nan 0.000 0.541 27 M N 6.847 126.035 119.600 -0.686 0.000 2.248 27 M HA 0.004 4.482 4.480 -0.003 0.000 0.265 27 M C -0.169 175.693 176.300 -0.731 0.000 1.079 27 M CA 1.200 55.932 55.300 -0.946 0.000 1.150 27 M CB 0.178 32.074 32.600 -1.175 0.000 1.366 27 M HN 0.493 nan 8.290 nan 0.000 0.433 28 H N 0.770 119.741 119.070 -0.165 0.000 2.646 28 H HA 0.268 4.823 4.556 -0.003 0.000 0.328 28 H C -0.113 175.185 175.328 -0.049 0.000 0.998 28 H CA -0.316 55.682 56.048 -0.083 0.000 1.225 28 H CB 1.254 30.976 29.762 -0.067 0.000 1.457 28 H HN 0.208 nan 8.280 nan 0.000 0.505 29 K N 1.720 122.166 120.400 0.077 0.000 2.228 29 K HA -0.003 4.315 4.320 -0.003 0.000 0.202 29 K C -0.112 176.513 176.600 0.043 0.000 1.051 29 K CA 0.774 57.088 56.287 0.046 0.000 0.960 29 K CB 0.269 32.790 32.500 0.035 0.000 0.743 29 K HN 0.399 nan 8.250 nan 0.000 0.458 30 N N 0.786 119.518 118.700 0.053 0.000 2.841 30 N HA 0.170 4.908 4.740 -0.003 0.000 0.257 30 N C -0.735 174.778 175.510 0.005 0.000 1.396 30 N CA -0.426 52.637 53.050 0.023 0.000 0.823 30 N CB 1.791 40.288 38.487 0.016 0.000 1.162 30 N HN 0.087 nan 8.380 nan 0.000 0.503 31 G N 0.347 109.149 108.800 0.004 0.000 2.511 31 G HA2 0.413 4.372 3.960 -0.003 0.000 0.316 31 G HA3 0.413 4.372 3.960 -0.003 0.000 0.316 31 G C -0.787 174.093 174.900 -0.035 0.000 1.210 31 G CA -0.417 44.676 45.100 -0.013 0.000 0.969 31 G HN 0.199 nan 8.290 nan 0.000 0.492 32 K N -0.417 119.957 120.400 -0.042 0.000 2.345 32 K HA 0.440 4.758 4.320 -0.003 0.000 0.255 32 K C -0.132 176.307 176.600 -0.267 0.000 0.934 32 K CA -0.636 55.552 56.287 -0.165 0.000 0.801 32 K CB 1.294 33.698 32.500 -0.160 0.000 1.137 32 K HN 0.417 nan 8.250 nan 0.000 0.424 33 K N 2.574 122.744 120.400 -0.382 0.000 2.481 33 K HA 0.144 4.462 4.320 -0.003 0.000 0.210 33 K C -0.426 175.882 176.600 -0.486 0.000 1.161 33 K CA -0.385 55.719 56.287 -0.305 0.000 1.023 33 K CB 0.628 33.072 32.500 -0.093 0.000 0.971 33 K HN 0.246 nan 8.250 nan 0.000 0.577 34 L N 1.155 121.979 121.223 -0.665 0.000 2.307 34 L HA 0.541 4.879 4.340 -0.003 0.000 0.284 34 L C -1.473 174.993 176.870 -0.674 0.000 1.023 34 L CA -0.489 54.099 54.840 -0.421 0.000 0.810 34 L CB 0.543 42.507 42.059 -0.159 0.000 1.231 34 L HN -0.125 nan 8.230 nan 0.000 0.423 35 F N 2.582 122.566 119.950 0.058 0.000 2.581 35 F HA 0.436 4.961 4.527 -0.003 0.000 0.311 35 F C -0.118 175.604 175.800 -0.129 0.000 1.113 35 F CA -0.604 57.388 58.000 -0.013 0.000 0.935 35 F CB 1.787 40.763 39.000 -0.040 0.000 1.232 35 F HN 0.484 nan 8.300 nan 0.000 0.445 36 Q N 2.926 122.633 119.800 -0.156 0.000 2.288 36 Q HA 0.451 4.789 4.340 -0.003 0.000 0.254 36 Q C -0.241 175.598 176.000 -0.268 0.000 0.932 36 Q CA 0.096 55.495 55.803 -0.674 0.000 0.902 36 Q CB 1.123 29.264 28.738 -0.996 0.000 1.203 36 Q HN 0.954 nan 8.270 nan 0.000 0.415 37 I N 1.831 122.264 120.570 -0.228 0.000 4.403 37 I HA 0.267 4.436 4.170 -0.003 0.000 0.331 37 I C -0.903 175.141 176.117 -0.122 0.000 1.327 37 I CA 0.186 61.411 61.300 -0.126 0.000 1.175 37 I CB 0.850 38.807 38.000 -0.070 0.000 1.165 37 I HN 0.714 nan 8.210 nan 0.000 0.413 38 D N -1.392 118.919 120.400 -0.147 0.000 2.728 38 D HA 0.047 4.686 4.640 -0.003 0.000 0.249 38 D C 0.918 177.133 176.300 -0.142 0.000 1.225 38 D CA 0.509 54.439 54.000 -0.118 0.000 0.748 38 D CB 1.152 41.909 40.800 -0.072 0.000 1.326 38 D HN 0.067 nan 8.370 nan 0.000 0.426 39 T N -0.214 114.225 114.554 -0.192 0.000 2.668 39 T HA -0.292 4.056 4.350 -0.003 0.000 0.265 39 T C 1.287 175.784 174.700 -0.339 0.000 1.041 39 T CA 1.630 63.520 62.100 -0.352 0.000 1.160 39 T CB -0.494 68.024 68.868 -0.583 0.000 0.857 39 T HN 0.454 nan 8.240 nan 0.000 0.455 40 Y N 1.763 122.099 120.300 0.060 0.000 2.734 40 Y HA 0.626 5.174 4.550 -0.003 0.000 0.278 40 Y C 0.697 176.663 175.900 0.111 0.000 1.108 40 Y CA -1.022 57.137 58.100 0.099 0.000 1.211 40 Y CB 0.304 38.812 38.460 0.080 0.000 1.182 40 Y HN 0.423 nan 8.280 nan 0.000 0.547 41 T N -1.254 113.415 114.554 0.192 0.000 2.932 41 T HA 0.777 5.125 4.350 -0.003 0.000 0.318 41 T C -0.496 174.252 174.700 0.080 0.000 1.265 41 T CA -0.326 61.868 62.100 0.157 0.000 1.036 41 T CB 1.452 70.379 68.868 0.100 0.000 1.209 41 T HN 0.324 nan 8.240 nan 0.000 0.484 42 G N 2.250 111.152 108.800 0.170 0.000 2.605 42 G HA2 0.733 4.692 3.960 -0.003 0.000 0.296 42 G HA3 0.733 4.692 3.960 -0.003 0.000 0.296 42 G C -1.516 173.470 174.900 0.142 0.000 1.304 42 G CA -0.828 44.371 45.100 0.165 0.000 0.941 42 G HN 0.910 nan 8.290 nan 0.000 0.475 43 M N 1.490 121.178 119.600 0.147 0.000 2.322 43 M HA 0.494 4.973 4.480 -0.003 0.000 0.286 43 M C -0.702 175.705 176.300 0.179 0.000 1.111 43 M CA -0.623 54.759 55.300 0.138 0.000 0.941 43 M CB 2.355 35.014 32.600 0.098 0.000 1.671 43 M HN 0.700 nan 8.290 nan 0.000 0.470 44 T N 2.626 117.258 114.554 0.130 0.000 2.794 44 T HA 0.647 4.995 4.350 -0.003 0.000 0.280 44 T C -0.400 174.371 174.700 0.118 0.000 0.987 44 T CA -0.644 61.521 62.100 0.107 0.000 0.993 44 T CB 1.069 69.972 68.868 0.058 0.000 0.939 44 T HN 0.637 nan 8.240 nan 0.000 0.449 45 I N 2.432 123.091 120.570 0.149 0.000 2.488 45 I HA 0.658 4.826 4.170 -0.003 0.000 0.299 45 I C 0.059 176.227 176.117 0.085 0.000 0.984 45 I CA -0.625 60.757 61.300 0.137 0.000 1.250 45 I CB 1.522 39.669 38.000 0.246 0.000 1.389 45 I HN 1.032 nan 8.210 nan 0.000 0.488 46 A N 4.293 127.152 122.820 0.065 0.000 2.500 46 A HA 0.742 5.060 4.320 -0.003 0.000 0.288 46 A C -0.378 177.233 177.584 0.044 0.000 1.045 46 A CA 0.265 52.332 52.037 0.051 0.000 0.830 46 A CB 0.945 19.972 19.000 0.045 0.000 1.337 46 A HN 1.081 nan 8.150 nan 0.000 0.400 47 G N 0.092 108.917 108.800 0.041 0.000 2.247 47 G HA2 0.475 4.434 3.960 -0.003 0.000 0.229 47 G HA3 0.475 4.434 3.960 -0.003 0.000 0.229 47 G C -1.197 173.725 174.900 0.037 0.000 1.345 47 G CA -0.218 44.904 45.100 0.037 0.000 1.100 47 G HN 2.058 nan 8.290 nan 0.000 0.473 48 L N 2.333 123.578 121.223 0.036 0.000 2.456 48 L HA 0.462 4.800 4.340 -0.003 0.000 0.277 48 L C 2.085 178.974 176.870 0.032 0.000 1.124 48 L CA 0.702 55.561 54.840 0.032 0.000 0.880 48 L CB 0.401 42.478 42.059 0.029 0.000 1.192 48 L HN 1.318 nan 8.230 nan 0.000 0.463 49 V N 4.218 124.150 119.914 0.030 0.000 2.223 49 V HA -0.312 3.806 4.120 -0.003 0.000 0.253 49 V C 2.226 178.328 176.094 0.012 0.000 1.061 49 V CA 2.150 64.467 62.300 0.028 0.000 1.035 49 V CB -2.336 29.503 31.823 0.026 0.000 0.653 49 V HN 0.879 nan 8.190 nan 0.000 0.454 50 G N 0.366 109.170 108.800 0.007 0.000 2.649 50 G HA2 -0.378 3.581 3.960 -0.003 0.000 0.220 50 G HA3 -0.378 3.581 3.960 -0.003 0.000 0.220 50 G C 1.202 176.098 174.900 -0.006 0.000 1.189 50 G CA 1.548 46.645 45.100 -0.005 0.000 0.777 50 G HN 0.606 nan 8.290 nan 0.000 0.602 51 D N 0.810 121.228 120.400 0.029 0.000 2.104 51 D HA -0.028 4.610 4.640 -0.003 0.000 0.194 51 D C 2.873 179.180 176.300 0.013 0.000 0.994 51 D CA 1.395 55.452 54.000 0.096 0.000 0.830 51 D CB -0.704 40.191 40.800 0.159 0.000 0.959 51 D HN 0.326 nan 8.370 nan 0.000 0.452 52 A N 0.824 123.643 122.820 -0.001 0.000 1.865 52 A HA -0.282 4.036 4.320 -0.003 0.000 0.217 52 A C 2.159 179.679 177.584 -0.106 0.000 1.191 52 A CA 1.937 53.955 52.037 -0.033 0.000 0.623 52 A CB -0.789 18.226 19.000 0.025 0.000 0.826 52 A HN 0.256 nan 8.150 nan 0.000 0.444 53 Q N -0.935 118.806 119.800 -0.098 0.000 2.030 53 Q HA -0.135 4.203 4.340 -0.003 0.000 0.204 53 Q C 2.198 178.060 176.000 -0.230 0.000 0.986 53 Q CA 1.691 57.391 55.803 -0.170 0.000 0.843 53 Q CB -0.581 28.092 28.738 -0.109 0.000 0.904 53 Q HN 0.524 nan 8.270 nan 0.000 0.420 54 V N 0.710 120.491 119.914 -0.222 0.000 2.392 54 V HA -0.232 3.886 4.120 -0.003 0.000 0.249 54 V C 2.013 177.748 176.094 -0.597 0.000 1.059 54 V CA 1.477 63.554 62.300 -0.370 0.000 1.051 54 V CB -0.319 31.289 31.823 -0.358 0.000 0.658 54 V HN 0.330 nan 8.190 nan 0.000 0.455 55 L N -0.305 120.623 121.223 -0.492 0.000 2.131 55 L HA -0.067 4.271 4.340 -0.003 0.000 0.210 55 L C 2.528 179.215 176.870 -0.307 0.000 1.092 55 L CA 2.228 56.764 54.840 -0.506 0.000 0.759 55 L CB -0.722 41.059 42.059 -0.463 0.000 0.903 55 L HN 0.277 nan 8.230 nan 0.000 0.435 56 V N -0.670 119.072 119.914 -0.287 0.000 2.379 56 V HA -0.259 3.859 4.120 -0.003 0.000 0.245 56 V C 2.720 178.691 176.094 -0.204 0.000 1.044 56 V CA 1.562 63.694 62.300 -0.280 0.000 1.036 56 V CB -0.222 31.295 31.823 -0.510 0.000 0.664 56 V HN 0.481 nan 8.190 nan 0.000 0.453 57 R N -1.322 119.071 120.500 -0.179 0.000 2.083 57 R HA -0.193 4.146 4.340 -0.003 0.000 0.237 57 R C 2.273 178.632 176.300 0.099 0.000 1.137 57 R CA 2.227 58.298 56.100 -0.048 0.000 0.951 57 R CB -0.632 29.673 30.300 0.010 0.000 0.851 57 R HN 0.513 nan 8.270 nan 0.000 0.434 58 Y N 0.392 120.620 120.300 -0.121 0.000 2.097 58 Y HA -0.237 4.311 4.550 -0.003 0.000 0.282 58 Y C 2.369 178.204 175.900 -0.108 0.000 1.152 58 Y CA 1.183 59.221 58.100 -0.103 0.000 1.136 58 Y CB -0.779 37.612 38.460 -0.116 0.000 0.975 58 Y HN 0.007 nan 8.280 nan 0.000 0.498 59 M N 0.157 119.785 119.600 0.048 0.000 2.149 59 M HA -0.189 4.290 4.480 -0.003 0.000 0.261 59 M C 2.123 178.393 176.300 -0.050 0.000 1.064 59 M CA 1.643 56.923 55.300 -0.033 0.000 1.102 59 M CB -0.404 32.152 32.600 -0.074 0.000 1.369 59 M HN 0.089 nan 8.290 nan 0.000 0.408 60 K N -0.900 119.467 120.400 -0.056 0.000 1.978 60 K HA -0.148 4.171 4.320 -0.003 0.000 0.214 60 K C 1.883 178.456 176.600 -0.045 0.000 1.049 60 K CA 1.734 57.983 56.287 -0.065 0.000 0.939 60 K CB -0.397 32.056 32.500 -0.078 0.000 0.721 60 K HN 0.370 nan 8.250 nan 0.000 0.441 61 A N 1.071 123.872 122.820 -0.031 0.000 1.883 61 A HA -0.245 4.074 4.320 -0.003 0.000 0.217 61 A C 2.019 179.588 177.584 -0.025 0.000 1.186 61 A CA 2.147 54.167 52.037 -0.028 0.000 0.624 61 A CB -0.776 18.206 19.000 -0.030 0.000 0.822 61 A HN 0.496 nan 8.150 nan 0.000 0.444 62 E N -0.438 119.744 120.200 -0.031 0.000 2.147 62 E HA -0.204 4.145 4.350 -0.003 0.000 0.199 62 E C 1.660 178.259 176.600 -0.003 0.000 1.005 62 E CA 1.392 57.777 56.400 -0.024 0.000 0.810 62 E CB -0.339 29.339 29.700 -0.036 0.000 0.736 62 E HN 0.391 nan 8.360 nan 0.000 0.460 63 L N 0.696 121.899 121.223 -0.033 0.000 2.044 63 L HA -0.026 4.312 4.340 -0.003 0.000 0.205 63 L C 2.419 179.297 176.870 0.014 0.000 1.075 63 L CA 2.039 56.850 54.840 -0.049 0.000 0.747 63 L CB -0.969 41.038 42.059 -0.086 0.000 0.903 63 L HN 0.266 nan 8.230 nan 0.000 0.435 64 E N -0.538 119.662 120.200 -0.000 0.000 2.070 64 E HA -0.293 4.056 4.350 -0.003 0.000 0.197 64 E C 2.267 178.891 176.600 0.040 0.000 1.004 64 E CA 1.525 57.931 56.400 0.010 0.000 0.805 64 E CB -0.184 29.509 29.700 -0.012 0.000 0.744 64 E HN 0.270 nan 8.360 nan 0.000 0.451 65 L N 0.313 121.559 121.223 0.039 0.000 1.989 65 L HA -0.228 4.111 4.340 -0.003 0.000 0.211 65 L C 2.305 179.224 176.870 0.081 0.000 1.071 65 L CA 2.128 56.991 54.840 0.039 0.000 0.749 65 L CB -0.897 41.175 42.059 0.022 0.000 0.890 65 L HN 0.306 nan 8.230 nan 0.000 0.431 66 Y N 0.455 120.736 120.300 -0.031 0.000 2.114 66 Y HA -0.359 4.189 4.550 -0.003 0.000 0.282 66 Y C 2.909 178.798 175.900 -0.019 0.000 1.165 66 Y CA 2.472 60.556 58.100 -0.026 0.000 1.148 66 Y CB -0.391 38.053 38.460 -0.027 0.000 0.972 66 Y HN 0.234 nan 8.280 nan 0.000 0.504 67 R N -0.427 120.262 120.500 0.316 0.000 2.083 67 R HA -0.203 4.136 4.340 -0.003 0.000 0.237 67 R C 1.999 178.334 176.300 0.058 0.000 1.137 67 R CA 1.997 58.213 56.100 0.193 0.000 0.951 67 R CB -0.463 29.909 30.300 0.120 0.000 0.851 67 R HN 0.383 nan 8.270 nan 0.000 0.434 68 L N 1.099 122.341 121.223 0.031 0.000 2.017 68 L HA -0.162 4.176 4.340 -0.003 0.000 0.208 68 L C 2.444 179.295 176.870 -0.032 0.000 1.073 68 L CA 1.777 56.616 54.840 -0.002 0.000 0.745 68 L CB -0.870 41.186 42.059 -0.004 0.000 0.894 68 L HN 0.276 nan 8.230 nan 0.000 0.432 69 Q N -1.197 118.568 119.800 -0.059 0.000 2.123 69 Q HA -0.111 4.227 4.340 -0.003 0.000 0.199 69 Q C 2.079 177.989 176.000 -0.151 0.000 0.966 69 Q CA 1.112 56.854 55.803 -0.103 0.000 0.845 69 Q CB 0.014 28.679 28.738 -0.122 0.000 0.907 69 Q HN 0.374 nan 8.270 nan 0.000 0.439 70 R N -0.596 119.773 120.500 -0.217 0.000 2.362 70 R HA 0.121 4.459 4.340 -0.003 0.000 0.227 70 R C 0.289 176.534 176.300 -0.093 0.000 0.905 70 R CA -0.057 55.903 56.100 -0.234 0.000 1.067 70 R CB 0.509 30.495 30.300 -0.524 0.000 1.078 70 R HN -0.033 nan 8.270 nan 0.000 0.516 71 R N -0.952 119.523 120.500 -0.043 0.000 4.016 71 R HA -0.148 4.190 4.340 -0.003 0.000 0.385 71 R C -0.936 175.385 176.300 0.035 0.000 1.158 71 R CA 1.152 57.251 56.100 -0.001 0.000 1.117 71 R CB -1.816 28.479 30.300 -0.010 0.000 1.635 71 R HN 0.148 nan 8.270 nan 0.000 0.560 72 V N -0.486 119.468 119.914 0.067 0.000 3.159 72 V HA 0.546 4.664 4.120 -0.003 0.000 0.308 72 V C -0.655 175.560 176.094 0.202 0.000 1.190 72 V CA -0.866 61.505 62.300 0.118 0.000 1.037 72 V CB 2.313 34.203 31.823 0.111 0.000 1.060 72 V HN 0.342 nan 8.190 nan 0.000 0.437 73 N N 2.959 121.767 118.700 0.179 0.000 2.525 73 N HA 0.396 5.134 4.740 -0.003 0.000 0.271 73 N C -0.200 175.390 175.510 0.134 0.000 1.194 73 N CA -0.209 52.934 53.050 0.155 0.000 0.964 73 N CB 0.864 39.433 38.487 0.138 0.000 1.126 73 N HN 0.772 nan 8.380 nan 0.000 0.452 74 M N 2.292 121.825 119.600 -0.112 0.000 2.219 74 M HA 0.250 4.728 4.480 -0.003 0.000 0.353 74 M C -2.280 173.923 176.300 -0.162 0.000 1.304 74 M CA -1.241 53.803 55.300 -0.427 0.000 1.115 74 M CB 0.601 32.598 32.600 -1.004 0.000 1.664 74 M HN 0.309 nan 8.290 nan 0.000 0.459 75 P HA -0.015 nan 4.420 nan 0.000 0.268 75 P C 0.646 177.895 177.300 -0.085 0.000 1.208 75 P CA -0.392 62.689 63.100 -0.031 0.000 0.777 75 P CB 0.445 32.137 31.700 -0.013 0.000 0.875 76 I N 1.715 122.268 120.570 -0.028 0.000 2.179 76 I HA -0.202 3.966 4.170 -0.003 0.000 0.242 76 I C 2.036 177.987 176.117 -0.277 0.000 1.088 76 I CA 1.767 63.035 61.300 -0.053 0.000 1.357 76 I CB -1.311 36.790 38.000 0.169 0.000 1.051 76 I HN 0.578 nan 8.210 nan 0.000 0.409 77 E N 0.809 120.851 120.200 -0.264 0.000 2.160 77 E HA -0.208 4.140 4.350 -0.003 0.000 0.195 77 E C 2.271 178.652 176.600 -0.365 0.000 0.991 77 E CA 1.336 57.495 56.400 -0.402 0.000 0.810 77 E CB 0.095 29.733 29.700 -0.103 0.000 0.742 77 E HN 0.461 nan 8.360 nan 0.000 0.466 78 A N 0.569 123.250 122.820 -0.233 0.000 1.845 78 A HA -0.161 4.157 4.320 -0.003 0.000 0.215 78 A C 2.418 179.858 177.584 -0.240 0.000 1.195 78 A CA 1.504 53.425 52.037 -0.193 0.000 0.616 78 A CB -1.096 17.810 19.000 -0.157 0.000 0.832 78 A HN 0.295 nan 8.150 nan 0.000 0.443 79 V N -0.018 119.736 119.914 -0.266 0.000 2.392 79 V HA -0.216 3.902 4.120 -0.003 0.000 0.249 79 V C 2.716 178.649 176.094 -0.269 0.000 1.059 79 V CA 2.501 64.653 62.300 -0.246 0.000 1.051 79 V CB -0.947 30.752 31.823 -0.207 0.000 0.658 79 V HN 0.636 nan 8.190 nan 0.000 0.455 80 A N -0.644 121.925 122.820 -0.418 0.000 1.865 80 A HA -0.234 4.084 4.320 -0.003 0.000 0.217 80 A C 2.369 179.768 177.584 -0.309 0.000 1.191 80 A CA 2.840 54.585 52.037 -0.486 0.000 0.623 80 A CB -1.436 16.904 19.000 -1.100 0.000 0.826 80 A HN 0.553 nan 8.150 nan 0.000 0.444 81 T N 0.221 114.600 114.554 -0.291 0.000 2.635 81 T HA -0.208 4.141 4.350 -0.003 0.000 0.267 81 T C 1.848 176.473 174.700 -0.124 0.000 1.040 81 T CA 1.716 63.714 62.100 -0.170 0.000 1.156 81 T CB -0.535 68.250 68.868 -0.138 0.000 0.863 81 T HN 0.359 nan 8.240 nan 0.000 0.430 82 L N 0.967 122.113 121.223 -0.129 0.000 1.990 82 L HA -0.074 4.264 4.340 -0.003 0.000 0.213 82 L C 2.205 179.023 176.870 -0.087 0.000 1.072 82 L CA 1.676 56.459 54.840 -0.094 0.000 0.755 82 L CB -1.115 40.883 42.059 -0.102 0.000 0.889 82 L HN 0.142 nan 8.230 nan 0.000 0.432 83 L N -0.526 120.631 121.223 -0.111 0.000 1.990 83 L HA -0.233 4.105 4.340 -0.003 0.000 0.213 83 L C 2.893 179.714 176.870 -0.081 0.000 1.072 83 L CA 2.176 56.955 54.840 -0.102 0.000 0.755 83 L CB -1.402 40.587 42.059 -0.115 0.000 0.889 83 L HN 0.640 nan 8.230 nan 0.000 0.432 84 S N -0.553 115.096 115.700 -0.084 0.000 2.368 84 S HA -0.295 4.173 4.470 -0.003 0.000 0.226 84 S C 1.869 176.444 174.600 -0.042 0.000 1.044 84 S CA 2.175 60.340 58.200 -0.059 0.000 1.062 84 S CB -0.467 62.694 63.200 -0.064 0.000 0.931 84 S HN 0.652 nan 8.310 nan 0.000 0.440 85 N N 0.421 119.096 118.700 -0.043 0.000 2.069 85 N HA -0.046 4.693 4.740 -0.003 0.000 0.191 85 N C 2.023 177.528 175.510 -0.009 0.000 1.031 85 N CA 2.046 55.080 53.050 -0.026 0.000 0.852 85 N CB -0.274 38.197 38.487 -0.025 0.000 1.018 85 N HN 0.439 nan 8.380 nan 0.000 0.423 86 M N -0.153 119.441 119.600 -0.009 0.000 2.073 86 M HA -0.194 4.285 4.480 -0.003 0.000 0.258 86 M C 1.659 177.992 176.300 0.056 0.000 1.070 86 M CA 1.369 56.682 55.300 0.022 0.000 1.103 86 M CB -0.393 32.203 32.600 -0.005 0.000 1.321 86 M HN 0.135 nan 8.290 nan 0.000 0.405 87 L N 0.619 121.856 121.223 0.024 0.000 1.994 87 L HA -0.223 4.115 4.340 -0.003 0.000 0.208 87 L C 2.338 179.232 176.870 0.041 0.000 1.071 87 L CA 1.802 56.680 54.840 0.063 0.000 0.745 87 L CB -1.267 40.801 42.059 0.016 0.000 0.892 87 L HN 0.451 nan 8.230 nan 0.000 0.431 88 N N -0.238 118.460 118.700 -0.003 0.000 2.120 88 N HA -0.264 4.475 4.740 -0.003 0.000 0.188 88 N C 1.901 177.382 175.510 -0.047 0.000 1.024 88 N CA 1.315 54.342 53.050 -0.039 0.000 0.852 88 N CB -0.014 38.446 38.487 -0.045 0.000 1.003 88 N HN 0.505 nan 8.380 nan 0.000 0.424 89 Q N 0.141 119.934 119.800 -0.012 0.000 2.376 89 Q HA -0.098 4.241 4.340 -0.003 0.000 0.211 89 Q C 0.904 176.906 176.000 0.003 0.000 0.986 89 Q CA 0.902 56.704 55.803 -0.002 0.000 0.886 89 Q CB 0.174 28.926 28.738 0.022 0.000 0.927 89 Q HN 0.189 nan 8.270 nan 0.000 0.457 90 V N 0.694 120.617 119.914 0.014 0.000 2.909 90 V HA 0.076 4.195 4.120 -0.003 0.000 0.362 90 V C 0.906 176.984 176.094 -0.026 0.000 1.356 90 V CA -0.055 62.253 62.300 0.013 0.000 1.195 90 V CB 0.146 31.997 31.823 0.047 0.000 1.256 90 V HN 0.380 nan 8.190 nan 0.000 0.567 91 K N -0.710 119.623 120.400 -0.112 0.000 2.160 91 K HA -0.188 4.131 4.320 -0.003 0.000 0.206 91 K C 1.184 177.702 176.600 -0.136 0.000 1.047 91 K CA 2.118 58.295 56.287 -0.182 0.000 0.930 91 K CB -0.429 31.863 32.500 -0.346 0.000 0.720 91 K HN 0.502 nan 8.250 nan 0.000 0.450 92 Y N 0.401 120.699 120.300 -0.003 0.000 2.529 92 Y HA 0.249 4.799 4.550 -0.000 0.000 0.290 92 Y C 0.769 176.654 175.900 -0.025 0.000 1.177 92 Y CA 0.242 58.336 58.100 -0.011 0.000 1.305 92 Y CB 0.251 38.706 38.460 -0.008 0.000 1.047 92 Y HN 0.052 nan 8.280 nan 0.000 0.522 93 M N 0.792 120.440 119.600 0.081 0.000 4.981 93 M HA 0.162 4.640 4.480 -0.003 0.000 0.584 93 M C -2.653 173.599 176.300 -0.081 0.000 2.270 93 M CA -1.004 54.295 55.300 -0.001 0.000 0.414 93 M CB 1.260 33.851 32.600 -0.015 0.000 1.445 93 M HN -0.172 nan 8.290 nan 0.000 0.634 94 P HA -0.075 nan 4.420 nan 0.000 0.272 94 P C -1.216 176.017 177.300 -0.111 0.000 1.243 94 P CA 0.460 63.538 63.100 -0.036 0.000 0.803 94 P CB 0.524 32.235 31.700 0.017 0.000 0.974 95 Y N -0.128 120.162 120.300 -0.017 0.000 2.434 95 Y HA 0.297 4.846 4.550 -0.001 0.000 0.341 95 Y C 1.127 177.015 175.900 -0.020 0.000 0.965 95 Y CA -0.316 57.767 58.100 -0.028 0.000 1.205 95 Y CB 0.464 38.898 38.460 -0.043 0.000 1.121 95 Y HN 0.126 nan 8.280 nan 0.000 0.507 96 M N 4.898 124.555 119.600 0.094 0.000 2.760 96 M HA 0.254 4.732 4.480 -0.003 0.000 0.314 96 M C -0.738 175.604 176.300 0.070 0.000 1.582 96 M CA 0.530 55.868 55.300 0.063 0.000 1.484 96 M CB -0.248 32.373 32.600 0.034 0.000 1.621 96 M HN 0.436 nan 8.290 nan 0.000 0.470 97 V N 2.794 122.749 119.914 0.068 0.000 3.264 97 V HA 0.427 4.546 4.120 -0.003 0.000 0.294 97 V C -1.799 174.317 176.094 0.037 0.000 1.429 97 V CA -0.590 61.740 62.300 0.050 0.000 1.053 97 V CB 2.913 34.763 31.823 0.045 0.000 1.128 97 V HN 0.716 nan 8.190 nan 0.000 0.452 98 Q N 2.783 122.603 119.800 0.033 0.000 2.290 98 Q HA 0.695 5.033 4.340 -0.003 0.000 0.269 98 Q C -1.981 174.040 176.000 0.035 0.000 1.016 98 Q CA -0.465 55.357 55.803 0.032 0.000 0.754 98 Q CB 1.828 30.586 28.738 0.033 0.000 1.247 98 Q HN 0.710 nan 8.270 nan 0.000 0.451 99 L N 3.409 124.650 121.223 0.031 0.000 2.334 99 L HA 0.624 4.963 4.340 -0.003 0.000 0.276 99 L C -1.052 175.850 176.870 0.054 0.000 1.014 99 L CA -1.090 53.771 54.840 0.036 0.000 0.815 99 L CB 1.582 43.646 42.059 0.008 0.000 1.268 99 L HN 0.457 nan 8.230 nan 0.000 0.428 100 L N 2.937 124.201 121.223 0.068 0.000 2.385 100 L HA 0.694 5.032 4.340 -0.003 0.000 0.273 100 L C -0.952 175.977 176.870 0.098 0.000 0.990 100 L CA -0.402 54.490 54.840 0.086 0.000 0.821 100 L CB 2.021 44.126 42.059 0.076 0.000 1.279 100 L HN 0.326 nan 8.230 nan 0.000 0.412 101 V N 4.507 124.497 119.914 0.127 0.000 2.577 101 V HA 0.961 5.079 4.120 -0.003 0.000 0.303 101 V C -0.259 175.953 176.094 0.196 0.000 1.042 101 V CA 0.187 62.564 62.300 0.128 0.000 0.872 101 V CB 1.558 33.420 31.823 0.066 0.000 0.998 101 V HN 0.836 nan 8.190 nan 0.000 0.423 102 G N 3.409 112.315 108.800 0.176 0.000 2.533 102 G HA2 0.913 4.872 3.960 -0.003 0.000 0.304 102 G HA3 0.913 4.872 3.960 -0.003 0.000 0.304 102 G C -0.338 174.682 174.900 0.200 0.000 1.263 102 G CA -0.320 44.898 45.100 0.197 0.000 0.964 102 G HN 1.525 nan 8.290 nan 0.000 0.479 103 G N -1.150 107.780 108.800 0.216 0.000 2.349 103 G HA2 0.501 4.459 3.960 -0.003 0.000 0.294 103 G HA3 0.501 4.459 3.960 -0.003 0.000 0.294 103 G C -1.897 173.121 174.900 0.198 0.000 1.380 103 G CA -0.534 44.693 45.100 0.212 0.000 0.811 103 G HN 1.139 nan 8.290 nan 0.000 0.519 104 I N 1.540 122.210 120.570 0.166 0.000 2.497 104 I HA 0.386 4.554 4.170 -0.003 0.000 0.284 104 I C -0.418 175.730 176.117 0.052 0.000 1.060 104 I CA -0.883 60.464 61.300 0.078 0.000 1.071 104 I CB 1.447 39.438 38.000 -0.015 0.000 1.216 104 I HN 0.762 nan 8.210 nan 0.000 0.442 105 D N 3.745 124.217 120.400 0.120 0.000 2.825 105 D HA 0.009 4.647 4.640 -0.003 0.000 0.249 105 D C 1.327 177.648 176.300 0.036 0.000 1.286 105 D CA 0.715 54.771 54.000 0.094 0.000 1.168 105 D CB -0.274 40.621 40.800 0.159 0.000 0.926 105 D HN 0.325 nan 8.370 nan 0.000 0.216 106 T N -1.366 113.238 114.554 0.085 0.000 3.035 106 T HA 0.403 4.751 4.350 -0.003 0.000 0.268 106 T C 0.349 175.049 174.700 0.001 0.000 1.109 106 T CA 0.723 62.849 62.100 0.044 0.000 1.119 106 T CB -0.514 68.398 68.868 0.074 0.000 0.900 106 T HN 0.586 nan 8.240 nan 0.000 0.503 107 A N 0.561 123.360 122.820 -0.034 0.000 2.581 107 A HA 0.739 5.057 4.320 -0.003 0.000 0.290 107 A C -3.122 174.227 177.584 -0.392 0.000 1.119 107 A CA -1.533 50.387 52.037 -0.195 0.000 0.670 107 A CB 0.776 19.645 19.000 -0.218 0.000 1.280 107 A HN 0.122 nan 8.150 nan 0.000 0.425 108 P HA 0.605 nan 4.420 nan 0.000 0.276 108 P C -0.947 176.008 177.300 -0.575 0.000 1.252 108 P CA 0.128 63.048 63.100 -0.301 0.000 0.802 108 P CB 0.579 32.191 31.700 -0.148 0.000 1.035 109 H N -1.513 117.577 119.070 0.033 0.000 2.981 109 H HA 0.624 5.178 4.556 -0.003 0.000 0.327 109 H C -1.503 173.827 175.328 0.003 0.000 1.342 109 H CA -0.662 55.380 56.048 -0.010 0.000 1.123 109 H CB 1.752 31.586 29.762 0.120 0.000 1.851 109 H HN 0.212 nan 8.280 nan 0.000 0.531 110 V N 2.219 122.142 119.914 0.015 0.000 2.781 110 V HA 0.379 4.497 4.120 -0.003 0.000 0.289 110 V C -1.964 174.066 176.094 -0.107 0.000 1.275 110 V CA -0.499 61.831 62.300 0.050 0.000 0.936 110 V CB 0.944 32.775 31.823 0.013 0.000 1.074 110 V HN 0.516 nan 8.190 nan 0.000 0.444 111 F N 3.961 123.932 119.950 0.035 0.000 2.508 111 F HA 0.731 5.256 4.527 -0.003 0.000 0.325 111 F C 0.510 176.316 175.800 0.010 0.000 1.090 111 F CA -0.570 57.437 58.000 0.012 0.000 0.945 111 F CB 2.331 41.328 39.000 -0.005 0.000 1.156 111 F HN 0.462 nan 8.300 nan 0.000 0.463 112 S N 4.197 120.006 115.700 0.182 0.000 2.429 112 S HA 0.725 5.194 4.470 -0.003 0.000 0.302 112 S C -0.947 173.713 174.600 0.099 0.000 1.115 112 S CA -0.610 57.656 58.200 0.109 0.000 1.095 112 S CB -0.024 63.217 63.200 0.068 0.000 0.987 112 S HN 0.408 nan 8.310 nan 0.000 0.474 113 I N 4.617 125.228 120.570 0.068 0.000 2.433 113 I HA 0.403 4.572 4.170 -0.003 0.000 0.292 113 I C -0.211 175.919 176.117 0.023 0.000 1.001 113 I CA -0.905 60.417 61.300 0.037 0.000 1.119 113 I CB 1.407 39.413 38.000 0.010 0.000 1.289 113 I HN 0.701 nan 8.210 nan 0.000 0.438 114 D N 3.954 124.363 120.400 0.015 0.000 2.385 114 D HA 0.505 5.143 4.640 -0.003 0.000 0.254 114 D C 1.002 177.309 176.300 0.013 0.000 1.053 114 D CA -0.693 53.315 54.000 0.013 0.000 0.992 114 D CB 1.193 41.998 40.800 0.007 0.000 1.145 114 D HN 0.504 nan 8.370 nan 0.000 0.523 115 A N 0.040 122.872 122.820 0.020 0.000 2.186 115 A HA 0.085 4.403 4.320 -0.003 0.000 0.219 115 A C 1.822 179.419 177.584 0.022 0.000 1.159 115 A CA 1.555 53.613 52.037 0.035 0.000 0.680 115 A CB -1.027 17.998 19.000 0.041 0.000 0.787 115 A HN 0.673 nan 8.150 nan 0.000 0.467 116 A N -2.052 120.767 122.820 -0.000 0.000 2.423 116 A HA 0.468 4.786 4.320 -0.003 0.000 0.246 116 A C 1.582 179.151 177.584 -0.026 0.000 1.278 116 A CA 0.922 52.944 52.037 -0.025 0.000 0.903 116 A CB -0.737 18.240 19.000 -0.038 0.000 0.997 116 A HN 1.792 nan 8.150 nan 0.000 0.510 117 G N -1.063 107.730 108.800 -0.012 0.000 2.148 117 G HA2 -0.078 3.880 3.960 -0.003 0.000 0.254 117 G HA3 -0.078 3.880 3.960 -0.003 0.000 0.254 117 G C 0.668 175.559 174.900 -0.016 0.000 0.981 117 G CA 0.190 45.279 45.100 -0.018 0.000 0.670 117 G HN 1.438 nan 8.290 nan 0.000 0.528 118 G N -0.163 108.631 108.800 -0.008 0.000 2.364 118 G HA2 0.548 4.506 3.960 -0.003 0.000 0.267 118 G HA3 0.548 4.506 3.960 -0.003 0.000 0.267 118 G C 0.102 175.011 174.900 0.015 0.000 1.233 118 G CA 0.960 46.060 45.100 -0.000 0.000 0.885 118 G HN 1.293 nan 8.290 nan 0.000 0.490 119 S N 1.273 116.990 115.700 0.029 0.000 2.561 119 S HA 0.606 5.074 4.470 -0.003 0.000 0.303 119 S C -0.918 173.756 174.600 0.125 0.000 1.110 119 S CA -0.710 57.533 58.200 0.072 0.000 1.034 119 S CB 1.669 64.889 63.200 0.033 0.000 1.010 119 S HN 1.059 nan 8.310 nan 0.000 0.482 120 V N 4.506 124.514 119.914 0.156 0.000 2.808 120 V HA 0.612 4.730 4.120 -0.003 0.000 0.308 120 V C -0.774 175.353 176.094 0.055 0.000 1.099 120 V CA -0.603 61.761 62.300 0.107 0.000 0.920 120 V CB 1.842 33.684 31.823 0.031 0.000 1.014 120 V HN 1.010 nan 8.190 nan 0.000 0.425 121 E N 4.023 124.155 120.200 -0.114 0.000 2.231 121 E HA 0.500 4.848 4.350 -0.003 0.000 0.277 121 E C -1.331 175.122 176.600 -0.244 0.000 0.999 121 E CA -0.423 55.707 56.400 -0.449 0.000 0.827 121 E CB 1.725 30.917 29.700 -0.847 0.000 1.101 121 E HN 0.846 nan 8.360 nan 0.000 0.393 122 D N 1.636 121.896 120.400 -0.233 0.000 2.732 122 D HA 0.186 4.824 4.640 -0.003 0.000 0.292 122 D C 0.734 176.945 176.300 -0.148 0.000 1.135 122 D CA -0.588 53.308 54.000 -0.173 0.000 1.071 122 D CB 1.070 41.755 40.800 -0.191 0.000 1.457 122 D HN 0.399 nan 8.370 nan 0.000 0.547 123 I N -1.062 119.437 120.570 -0.118 0.000 3.427 123 I HA 0.237 4.406 4.170 -0.003 0.000 0.288 123 I C -0.367 175.743 176.117 -0.011 0.000 1.249 123 I CA 0.505 61.788 61.300 -0.028 0.000 1.421 123 I CB -0.897 37.153 38.000 0.082 0.000 1.086 123 I HN 0.402 nan 8.210 nan 0.000 0.448 124 Y N -0.486 119.671 120.300 -0.239 0.000 2.687 124 Y HA 0.783 5.332 4.550 -0.002 0.000 0.338 124 Y C -1.467 174.313 175.900 -0.200 0.000 1.189 124 Y CA -1.161 56.766 58.100 -0.289 0.000 1.097 124 Y CB 0.320 38.460 38.460 -0.533 0.000 1.342 124 Y HN 0.242 nan 8.280 nan 0.000 0.461 125 A N 1.471 124.218 122.820 -0.121 0.000 2.590 125 A HA 0.698 5.017 4.320 -0.003 0.000 0.296 125 A C -1.540 175.978 177.584 -0.110 0.000 1.050 125 A CA -0.102 51.851 52.037 -0.141 0.000 0.697 125 A CB 1.294 20.289 19.000 -0.009 0.000 1.277 125 A HN 1.357 nan 8.150 nan 0.000 0.411 126 S N -0.223 115.398 115.700 -0.131 0.000 2.704 126 S HA 0.938 5.407 4.470 -0.003 0.000 0.305 126 S C -0.370 174.322 174.600 0.153 0.000 1.107 126 S CA -0.017 58.169 58.200 -0.025 0.000 0.993 126 S CB 1.867 64.982 63.200 -0.142 0.000 1.110 126 S HN 1.292 nan 8.310 nan 0.000 0.534 127 T N 0.811 115.423 114.554 0.097 0.000 2.923 127 T HA 0.724 5.072 4.350 -0.003 0.000 0.311 127 T C -0.361 174.377 174.700 0.063 0.000 1.183 127 T CA 0.575 62.727 62.100 0.087 0.000 1.020 127 T CB 1.037 69.945 68.868 0.067 0.000 1.165 127 T HN 1.608 nan 8.240 nan 0.000 0.482 128 G N 1.279 110.109 108.800 0.050 0.000 2.462 128 G HA2 0.006 3.965 3.960 -0.003 0.000 0.685 128 G HA3 0.006 3.965 3.960 -0.003 0.000 0.685 128 G C 0.855 175.766 174.900 0.019 0.000 1.295 128 G CA 0.443 45.565 45.100 0.036 0.000 0.941 128 G HN 1.040 nan 8.290 nan 0.000 0.554 129 S N -0.979 114.733 115.700 0.020 0.000 2.387 129 S HA 0.001 4.469 4.470 -0.003 0.000 0.230 129 S C 2.244 176.834 174.600 -0.018 0.000 1.035 129 S CA 2.606 60.811 58.200 0.008 0.000 1.014 129 S CB -0.566 62.654 63.200 0.033 0.000 0.836 129 S HN 2.116 nan 8.310 nan 0.000 0.466 130 G N -0.363 108.452 108.800 0.025 0.000 3.284 130 G HA2 0.240 4.199 3.960 -0.003 0.000 0.236 130 G HA3 0.240 4.199 3.960 -0.003 0.000 0.236 130 G C 1.207 176.089 174.900 -0.030 0.000 1.158 130 G CA 0.412 45.533 45.100 0.036 0.000 0.774 130 G HN 0.476 nan 8.290 nan 0.000 0.545 131 S N 1.782 117.474 115.700 -0.013 0.000 2.381 131 S HA -0.152 4.317 4.470 -0.003 0.000 0.230 131 S C 0.200 174.884 174.600 0.140 0.000 1.052 131 S CA 1.870 60.129 58.200 0.098 0.000 1.068 131 S CB -0.562 62.717 63.200 0.132 0.000 0.918 131 S HN 0.339 nan 8.310 nan 0.000 0.448 132 P HA -0.096 nan 4.420 nan 0.000 0.214 132 P C 1.075 178.406 177.300 0.052 0.000 1.163 132 P CA 1.068 64.101 63.100 -0.111 0.000 0.889 132 P CB -0.144 31.307 31.700 -0.415 0.000 0.790 133 F N -0.435 119.579 119.950 0.107 0.000 2.065 133 F HA -0.176 4.350 4.527 -0.002 0.000 0.298 133 F C 2.465 178.314 175.800 0.081 0.000 1.112 133 F CA 1.157 59.204 58.000 0.079 0.000 1.212 133 F CB -1.946 37.086 39.000 0.054 0.000 0.975 133 F HN -0.175 nan 8.300 nan 0.000 0.476 134 V N -0.834 119.229 119.914 0.250 0.000 2.427 134 V HA -0.297 3.821 4.120 -0.003 0.000 0.248 134 V C 2.139 178.284 176.094 0.085 0.000 1.051 134 V CA 1.621 63.991 62.300 0.116 0.000 1.048 134 V CB -0.883 30.960 31.823 0.033 0.000 0.666 134 V HN 0.332 nan 8.190 nan 0.000 0.456 135 Y N 1.942 122.305 120.300 0.105 0.000 2.315 135 Y HA 0.005 4.553 4.550 -0.002 0.000 0.288 135 Y C 2.523 178.498 175.900 0.126 0.000 1.154 135 Y CA 1.753 59.926 58.100 0.122 0.000 1.229 135 Y CB -0.897 37.599 38.460 0.059 0.000 0.980 135 Y HN 0.392 nan 8.280 nan 0.000 0.540 136 G N -0.365 108.584 108.800 0.249 0.000 2.524 136 G HA2 -0.276 3.683 3.960 -0.003 0.000 0.215 136 G HA3 -0.276 3.683 3.960 -0.003 0.000 0.215 136 G C 1.860 176.842 174.900 0.137 0.000 1.239 136 G CA 1.755 46.969 45.100 0.190 0.000 0.798 136 G HN 0.381 nan 8.290 nan 0.000 0.557 137 V N -0.412 119.566 119.914 0.107 0.000 2.407 137 V HA -0.078 4.040 4.120 -0.003 0.000 0.248 137 V C 2.626 178.741 176.094 0.035 0.000 1.055 137 V CA 1.855 64.191 62.300 0.060 0.000 1.049 137 V CB -0.463 31.384 31.823 0.041 0.000 0.662 137 V HN 0.155 nan 8.190 nan 0.000 0.455 138 L N 0.770 122.003 121.223 0.018 0.000 1.994 138 L HA -0.064 4.274 4.340 -0.003 0.000 0.208 138 L C 2.684 179.559 176.870 0.009 0.000 1.071 138 L CA 2.465 57.258 54.840 -0.079 0.000 0.745 138 L CB -1.229 40.715 42.059 -0.191 0.000 0.892 138 L HN 0.567 nan 8.230 nan 0.000 0.431 139 E N -1.472 118.822 120.200 0.156 0.000 2.267 139 E HA -0.198 4.150 4.350 -0.003 0.000 0.197 139 E C 2.348 179.027 176.600 0.132 0.000 0.998 139 E CA 1.270 57.803 56.400 0.221 0.000 0.830 139 E CB -0.113 29.733 29.700 0.243 0.000 0.751 139 E HN 0.408 nan 8.360 nan 0.000 0.491 140 S N -1.083 114.670 115.700 0.088 0.000 2.421 140 S HA 0.002 4.470 4.470 -0.003 0.000 0.224 140 S C 1.352 175.967 174.600 0.026 0.000 1.035 140 S CA 0.694 58.927 58.200 0.056 0.000 0.953 140 S CB 0.071 63.300 63.200 0.048 0.000 0.810 140 S HN 0.323 nan 8.310 nan 0.000 0.497 141 Q N -0.564 119.244 119.800 0.012 0.000 2.118 141 Q HA 0.291 4.629 4.340 -0.003 0.000 0.219 141 Q C -1.064 174.901 176.000 -0.058 0.000 0.794 141 Q CA -0.366 55.423 55.803 -0.023 0.000 1.035 141 Q CB 0.832 29.556 28.738 -0.023 0.000 1.177 141 Q HN 0.635 nan 8.270 nan 0.000 0.478 142 Y N 1.203 121.408 120.300 -0.158 0.000 2.335 142 Y HA 0.445 4.994 4.550 -0.002 0.000 0.331 142 Y C -0.539 175.277 175.900 -0.140 0.000 1.094 142 Y CA -0.218 57.745 58.100 -0.229 0.000 1.253 142 Y CB 1.225 39.382 38.460 -0.505 0.000 1.203 142 Y HN -0.137 nan 8.280 nan 0.000 0.508 143 S N 4.083 119.054 115.700 -1.215 0.000 2.619 143 S HA 0.282 4.750 4.470 -0.003 0.000 0.280 143 S C 0.008 174.051 174.600 -0.929 0.000 1.150 143 S CA -0.788 56.900 58.200 -0.852 0.000 0.978 143 S CB 0.808 63.777 63.200 -0.385 0.000 1.041 143 S HN 0.762 nan 8.310 nan 0.000 0.485 144 E N 3.487 123.317 120.200 -0.616 0.000 2.401 144 E HA -0.056 4.292 4.350 -0.003 0.000 0.199 144 E C 0.716 177.225 176.600 -0.152 0.000 1.023 144 E CA 1.003 57.263 56.400 -0.233 0.000 0.859 144 E CB -0.203 29.492 29.700 -0.008 0.000 0.780 144 E HN 0.625 nan 8.360 nan 0.000 0.523 145 K N 0.235 120.528 120.400 -0.178 0.000 2.504 145 K HA 0.193 4.511 4.320 -0.003 0.000 0.199 145 K C 0.129 176.664 176.600 -0.110 0.000 1.028 145 K CA -0.063 56.156 56.287 -0.113 0.000 1.164 145 K CB -0.059 32.383 32.500 -0.097 0.000 0.877 145 K HN 0.199 nan 8.250 nan 0.000 0.508 146 M N 1.072 120.590 119.600 -0.136 0.000 2.247 146 M HA 0.045 4.523 4.480 -0.003 0.000 0.326 146 M C 0.777 177.040 176.300 -0.061 0.000 1.134 146 M CA -0.170 55.068 55.300 -0.104 0.000 1.136 146 M CB 0.929 33.455 32.600 -0.124 0.000 1.454 146 M HN 0.042 nan 8.290 nan 0.000 0.467 147 T N -1.582 112.942 114.554 -0.050 0.000 2.922 147 T HA 0.218 4.566 4.350 -0.003 0.000 0.285 147 T C 0.854 175.537 174.700 -0.029 0.000 1.005 147 T CA -0.996 61.083 62.100 -0.036 0.000 1.061 147 T CB 1.336 70.184 68.868 -0.033 0.000 1.007 147 T HN 0.546 nan 8.240 nan 0.000 0.502 148 V N 1.171 121.071 119.914 -0.023 0.000 2.453 148 V HA -0.172 3.947 4.120 -0.003 0.000 0.252 148 V C 2.114 178.193 176.094 -0.024 0.000 1.068 148 V CA 2.517 64.805 62.300 -0.021 0.000 1.070 148 V CB -0.821 30.989 31.823 -0.022 0.000 0.664 148 V HN 1.052 nan 8.190 nan 0.000 0.461 149 D N -0.801 119.584 120.400 -0.025 0.000 2.162 149 D HA -0.132 4.507 4.640 -0.003 0.000 0.203 149 D C 2.105 178.389 176.300 -0.027 0.000 0.967 149 D CA 1.373 55.358 54.000 -0.026 0.000 0.840 149 D CB 0.108 40.893 40.800 -0.024 0.000 0.972 149 D HN 0.678 nan 8.370 nan 0.000 0.482 150 E N 0.163 120.345 120.200 -0.031 0.000 2.077 150 E HA -0.118 4.230 4.350 -0.003 0.000 0.193 150 E C 2.082 178.664 176.600 -0.030 0.000 0.989 150 E CA 0.834 57.214 56.400 -0.035 0.000 0.800 150 E CB -0.189 29.484 29.700 -0.046 0.000 0.746 150 E HN 0.241 nan 8.360 nan 0.000 0.452 151 G N 1.469 110.254 108.800 -0.024 0.000 2.545 151 G HA2 -0.337 3.622 3.960 -0.003 0.000 0.217 151 G HA3 -0.337 3.622 3.960 -0.003 0.000 0.217 151 G C 1.717 176.606 174.900 -0.018 0.000 1.218 151 G CA 1.030 46.123 45.100 -0.011 0.000 0.787 151 G HN 0.275 nan 8.290 nan 0.000 0.571 152 V N 1.134 121.034 119.914 -0.023 0.000 2.428 152 V HA -0.271 3.847 4.120 -0.003 0.000 0.255 152 V C 2.407 178.485 176.094 -0.026 0.000 1.080 152 V CA 3.202 65.486 62.300 -0.028 0.000 1.083 152 V CB -0.599 31.204 31.823 -0.032 0.000 0.665 152 V HN 0.452 nan 8.190 nan 0.000 0.461 153 D N -0.544 119.841 120.400 -0.025 0.000 2.077 153 D HA -0.137 4.501 4.640 -0.003 0.000 0.196 153 D C 1.902 178.188 176.300 -0.023 0.000 0.986 153 D CA 1.575 55.561 54.000 -0.023 0.000 0.829 153 D CB -0.416 40.370 40.800 -0.024 0.000 0.983 153 D HN 0.434 nan 8.370 nan 0.000 0.453 154 L N 0.656 121.865 121.223 -0.024 0.000 2.010 154 L HA -0.234 4.105 4.340 -0.003 0.000 0.219 154 L C 2.104 178.959 176.870 -0.026 0.000 1.077 154 L CA 1.663 56.488 54.840 -0.024 0.000 0.773 154 L CB -0.740 41.307 42.059 -0.019 0.000 0.892 154 L HN -0.008 nan 8.230 nan 0.000 0.436 155 V N -0.023 119.874 119.914 -0.028 0.000 2.233 155 V HA -0.358 3.760 4.120 -0.003 0.000 0.247 155 V C 2.547 178.628 176.094 -0.022 0.000 1.050 155 V CA 2.384 64.665 62.300 -0.031 0.000 1.010 155 V CB -0.536 31.268 31.823 -0.032 0.000 0.637 155 V HN 0.503 nan 8.190 nan 0.000 0.444 156 I N -0.580 119.978 120.570 -0.021 0.000 2.151 156 I HA -0.341 3.827 4.170 -0.003 0.000 0.243 156 I C 2.767 178.877 176.117 -0.012 0.000 1.080 156 I CA 1.867 63.157 61.300 -0.016 0.000 1.339 156 I CB -0.512 37.477 38.000 -0.018 0.000 1.039 156 I HN 0.289 nan 8.210 nan 0.000 0.409 157 R N 0.764 121.256 120.500 -0.013 0.000 2.088 157 R HA -0.175 4.164 4.340 -0.003 0.000 0.232 157 R C 2.529 178.828 176.300 -0.003 0.000 1.136 157 R CA 1.665 57.758 56.100 -0.010 0.000 0.926 157 R CB -0.734 29.559 30.300 -0.012 0.000 0.837 157 R HN 0.381 nan 8.270 nan 0.000 0.429 158 A N 1.605 124.423 122.820 -0.004 0.000 1.881 158 A HA -0.241 4.077 4.320 -0.003 0.000 0.219 158 A C 2.246 179.845 177.584 0.025 0.000 1.215 158 A CA 1.881 53.924 52.037 0.010 0.000 0.648 158 A CB -0.877 18.117 19.000 -0.011 0.000 0.832 158 A HN 0.275 nan 8.150 nan 0.000 0.455 159 I N -0.319 120.260 120.570 0.014 0.000 2.208 159 I HA -0.254 3.915 4.170 -0.003 0.000 0.245 159 I C 2.649 178.781 176.117 0.025 0.000 1.097 159 I CA 1.618 62.932 61.300 0.024 0.000 1.363 159 I CB -0.390 37.616 38.000 0.010 0.000 1.051 159 I HN 0.270 nan 8.210 nan 0.000 0.413 160 S N 0.602 116.308 115.700 0.009 0.000 2.399 160 S HA -0.150 4.319 4.470 -0.003 0.000 0.231 160 S C 2.198 176.794 174.600 -0.007 0.000 1.022 160 S CA 1.251 59.452 58.200 0.000 0.000 0.983 160 S CB -0.262 62.934 63.200 -0.007 0.000 0.803 160 S HN 0.557 nan 8.310 nan 0.000 0.480 161 A N 1.793 124.612 122.820 -0.002 0.000 1.841 161 A HA 0.131 4.449 4.320 -0.003 0.000 0.214 161 A C 2.410 179.969 177.584 -0.042 0.000 1.195 161 A CA 1.663 53.683 52.037 -0.028 0.000 0.611 161 A CB -1.315 17.683 19.000 -0.003 0.000 0.835 161 A HN 0.513 nan 8.150 nan 0.000 0.443 162 A N -0.054 122.808 122.820 0.069 0.000 1.948 162 A HA -0.241 4.077 4.320 -0.003 0.000 0.220 162 A C 2.064 179.712 177.584 0.107 0.000 1.177 162 A CA 2.085 54.242 52.037 0.201 0.000 0.636 162 A CB -0.543 18.618 19.000 0.268 0.000 0.815 162 A HN 0.587 nan 8.150 nan 0.000 0.449 163 K N -0.810 119.620 120.400 0.050 0.000 2.152 163 K HA -0.154 4.164 4.320 -0.003 0.000 0.206 163 K C 2.271 178.865 176.600 -0.011 0.000 1.048 163 K CA 1.336 57.641 56.287 0.030 0.000 0.933 163 K CB -0.104 32.405 32.500 0.016 0.000 0.721 163 K HN 0.474 nan 8.250 nan 0.000 0.447 164 Q N 0.260 120.023 119.800 -0.063 0.000 2.049 164 Q HA -0.067 4.272 4.340 -0.003 0.000 0.198 164 Q C 1.746 177.651 176.000 -0.159 0.000 0.971 164 Q CA 1.329 57.071 55.803 -0.102 0.000 0.833 164 Q CB 0.071 28.736 28.738 -0.121 0.000 0.896 164 Q HN 0.056 nan 8.270 nan 0.000 0.434 165 R N 0.761 121.064 120.500 -0.327 0.000 2.317 165 R HA 0.081 4.420 4.340 -0.003 0.000 0.208 165 R C -0.527 175.734 176.300 -0.065 0.000 0.914 165 R CA 0.125 55.952 56.100 -0.455 0.000 1.060 165 R CB 0.145 29.652 30.300 -1.320 0.000 1.015 165 R HN 0.064 nan 8.270 nan 0.000 0.498 166 D N -0.986 119.472 120.400 0.097 0.000 2.421 166 D HA 0.064 4.702 4.640 -0.003 0.000 0.254 166 D C 0.619 176.991 176.300 0.119 0.000 1.238 166 D CA -0.173 53.967 54.000 0.233 0.000 0.919 166 D CB 1.145 42.166 40.800 0.368 0.000 1.152 166 D HN -0.025 nan 8.370 nan 0.000 0.552 167 S N 2.371 118.127 115.700 0.092 0.000 2.440 167 S HA -0.180 4.288 4.470 -0.003 0.000 0.238 167 S C 1.879 176.516 174.600 0.062 0.000 1.010 167 S CA 0.851 59.089 58.200 0.064 0.000 0.972 167 S CB -0.150 63.084 63.200 0.057 0.000 0.774 167 S HN 0.427 nan 8.310 nan 0.000 0.501 168 A N 0.737 123.600 122.820 0.071 0.000 2.119 168 A HA 0.363 4.682 4.320 -0.003 0.000 0.216 168 A C 1.250 178.866 177.584 0.054 0.000 1.152 168 A CA 0.332 52.403 52.037 0.058 0.000 0.708 168 A CB -0.220 18.814 19.000 0.057 0.000 0.805 168 A HN 0.470 nan 8.150 nan 0.000 0.460 169 S N -1.425 114.314 115.700 0.065 0.000 2.593 169 S HA 0.720 5.188 4.470 -0.003 0.000 0.297 169 S C 0.170 174.796 174.600 0.044 0.000 1.112 169 S CA 0.018 58.252 58.200 0.057 0.000 1.043 169 S CB 1.721 64.967 63.200 0.077 0.000 1.054 169 S HN 1.042 nan 8.310 nan 0.000 0.516 170 G N -0.313 108.507 108.800 0.032 0.000 2.320 170 G HA2 0.595 4.553 3.960 -0.003 0.000 0.296 170 G HA3 0.595 4.553 3.960 -0.003 0.000 0.296 170 G C -0.290 174.620 174.900 0.017 0.000 1.306 170 G CA 0.369 45.483 45.100 0.024 0.000 0.836 170 G HN 1.468 nan 8.290 nan 0.000 0.517 171 G N -1.193 107.615 108.800 0.014 0.000 2.725 171 G HA2 0.293 4.252 3.960 -0.003 0.000 0.220 171 G HA3 0.293 4.252 3.960 -0.003 0.000 0.220 171 G C 0.251 175.153 174.900 0.004 0.000 1.357 171 G CA 0.628 45.733 45.100 0.010 0.000 0.866 171 G HN 2.247 nan 8.290 nan 0.000 0.548 172 M N 0.780 120.381 119.600 0.001 0.000 2.252 172 M HA 0.486 4.964 4.480 -0.003 0.000 0.348 172 M C 0.594 176.889 176.300 -0.010 0.000 1.334 172 M CA -0.502 54.795 55.300 -0.005 0.000 1.071 172 M CB 0.421 33.017 32.600 -0.007 0.000 1.763 172 M HN 0.992 nan 8.290 nan 0.000 0.452 173 I N 5.685 126.249 120.570 -0.011 0.000 2.396 173 I HA 0.431 4.600 4.170 -0.003 0.000 0.292 173 I C -1.400 174.704 176.117 -0.022 0.000 0.999 173 I CA -0.264 61.028 61.300 -0.015 0.000 1.310 173 I CB 0.793 38.787 38.000 -0.010 0.000 1.404 173 I HN 0.936 nan 8.210 nan 0.000 0.496 174 D N 6.634 127.016 120.400 -0.030 0.000 2.671 174 D HA 0.520 5.159 4.640 -0.003 0.000 0.232 174 D C -0.914 175.360 176.300 -0.043 0.000 1.114 174 D CA -0.566 53.412 54.000 -0.037 0.000 0.858 174 D CB 2.327 43.103 40.800 -0.040 0.000 1.544 174 D HN 0.342 nan 8.370 nan 0.000 0.471 175 V N -0.450 119.434 119.914 -0.050 0.000 2.914 175 V HA 0.937 5.055 4.120 -0.003 0.000 0.314 175 V C -1.480 174.555 176.094 -0.099 0.000 1.084 175 V CA -0.607 61.656 62.300 -0.062 0.000 0.963 175 V CB 1.489 33.280 31.823 -0.053 0.000 1.025 175 V HN 1.162 nan 8.190 nan 0.000 0.432 176 A N 4.294 127.030 122.820 -0.139 0.000 2.398 176 A HA 0.823 5.141 4.320 -0.003 0.000 0.301 176 A C -1.181 176.251 177.584 -0.253 0.000 1.041 176 A CA -0.277 51.587 52.037 -0.288 0.000 0.711 176 A CB 1.832 20.547 19.000 -0.475 0.000 1.240 176 A HN 1.852 nan 8.150 nan 0.000 0.420 177 V N 4.722 124.482 119.914 -0.256 0.000 2.495 177 V HA 0.782 4.900 4.120 -0.003 0.000 0.298 177 V C -0.709 175.285 176.094 -0.167 0.000 1.031 177 V CA -0.717 61.490 62.300 -0.154 0.000 0.871 177 V CB 1.334 33.102 31.823 -0.092 0.000 0.988 177 V HN 1.011 nan 8.190 nan 0.000 0.432 178 I N 5.716 126.244 120.570 -0.069 0.000 2.418 178 I HA 0.719 4.887 4.170 -0.003 0.000 0.287 178 I C -0.793 175.352 176.117 0.047 0.000 1.008 178 I CA 0.076 61.393 61.300 0.027 0.000 1.104 178 I CB 1.846 39.942 38.000 0.159 0.000 1.264 178 I HN 0.754 nan 8.210 nan 0.000 0.438 179 T N 4.400 118.987 114.554 0.055 0.000 2.916 179 T HA 0.389 4.737 4.350 -0.003 0.000 0.292 179 T C 0.734 175.425 174.700 -0.015 0.000 1.055 179 T CA -0.540 61.566 62.100 0.009 0.000 1.009 179 T CB 2.096 70.963 68.868 -0.002 0.000 1.118 179 T HN 0.801 nan 8.240 nan 0.000 0.497 180 R N 1.732 122.162 120.500 -0.117 0.000 2.120 180 R HA 0.044 4.382 4.340 -0.003 0.000 0.234 180 R C 2.035 178.281 176.300 -0.089 0.000 1.123 180 R CA 1.966 57.911 56.100 -0.259 0.000 0.975 180 R CB -0.500 29.655 30.300 -0.241 0.000 0.866 180 R HN 0.595 nan 8.270 nan 0.000 0.446 181 K N 0.567 120.954 120.400 -0.021 0.000 1.978 181 K HA -0.114 4.205 4.320 -0.003 0.000 0.214 181 K C 0.997 177.642 176.600 0.075 0.000 1.049 181 K CA 2.403 58.703 56.287 0.022 0.000 0.939 181 K CB -0.251 32.254 32.500 0.009 0.000 0.721 181 K HN 0.222 nan 8.250 nan 0.000 0.441 182 D N -0.699 119.750 120.400 0.082 0.000 2.367 182 D HA 0.158 4.797 4.640 -0.003 0.000 0.207 182 D C 0.894 177.292 176.300 0.164 0.000 1.034 182 D CA 0.868 54.926 54.000 0.098 0.000 0.861 182 D CB 0.564 41.396 40.800 0.054 0.000 0.943 182 D HN 0.456 nan 8.370 nan 0.000 0.515 183 G N 1.223 110.179 108.800 0.260 0.000 2.615 183 G HA2 -0.293 3.665 3.960 -0.003 0.000 0.218 183 G HA3 -0.293 3.665 3.960 -0.003 0.000 0.218 183 G C -0.724 174.341 174.900 0.275 0.000 1.339 183 G CA -0.524 44.816 45.100 0.400 0.000 0.884 183 G HN 0.256 nan 8.290 nan 0.000 0.559 184 Y N 0.416 120.797 120.300 0.135 0.000 2.480 184 Y HA 0.495 5.044 4.550 -0.003 0.000 0.341 184 Y C 0.541 176.472 175.900 0.051 0.000 1.031 184 Y CA 0.289 58.440 58.100 0.085 0.000 1.295 184 Y CB 0.850 39.345 38.460 0.058 0.000 1.162 184 Y HN 1.130 nan 8.280 nan 0.000 0.523 185 V N 7.769 127.512 119.914 -0.285 0.000 2.577 185 V HA 0.379 4.498 4.120 -0.003 0.000 0.303 185 V C -1.270 174.620 176.094 -0.339 0.000 1.042 185 V CA -0.601 61.585 62.300 -0.190 0.000 0.872 185 V CB 1.757 33.539 31.823 -0.068 0.000 0.998 185 V HN 0.853 nan 8.190 nan 0.000 0.423 186 Q N 4.567 124.243 119.800 -0.206 0.000 2.290 186 Q HA 0.537 4.876 4.340 -0.003 0.000 0.259 186 Q C -1.118 174.832 176.000 -0.083 0.000 0.941 186 Q CA -0.821 54.883 55.803 -0.165 0.000 0.912 186 Q CB 1.617 30.332 28.738 -0.037 0.000 1.244 186 Q HN 0.789 nan 8.270 nan 0.000 0.441 187 L N 6.021 127.194 121.223 -0.084 0.000 2.461 187 L HA 0.237 4.575 4.340 -0.003 0.000 0.272 187 L C -2.034 174.816 176.870 -0.033 0.000 1.197 187 L CA -1.115 53.694 54.840 -0.052 0.000 0.836 187 L CB -0.046 41.983 42.059 -0.051 0.000 1.105 187 L HN 0.611 nan 8.230 nan 0.000 0.477 188 P HA 0.022 nan 4.420 nan 0.000 0.267 188 P C 0.882 178.173 177.300 -0.014 0.000 1.209 188 P CA 0.025 63.116 63.100 -0.014 0.000 0.763 188 P CB 0.657 32.351 31.700 -0.011 0.000 0.816 189 T N 2.698 117.245 114.554 -0.011 0.000 2.624 189 T HA -0.296 4.052 4.350 -0.003 0.000 0.266 189 T C 1.263 175.957 174.700 -0.010 0.000 1.050 189 T CA 2.607 64.700 62.100 -0.011 0.000 1.163 189 T CB -0.892 67.972 68.868 -0.007 0.000 0.861 189 T HN 0.632 nan 8.240 nan 0.000 0.443 190 D N 0.069 120.465 120.400 -0.008 0.000 2.104 190 D HA -0.181 4.457 4.640 -0.003 0.000 0.194 190 D C 2.280 178.574 176.300 -0.010 0.000 0.994 190 D CA 1.511 55.507 54.000 -0.008 0.000 0.830 190 D CB -0.827 39.970 40.800 -0.006 0.000 0.959 190 D HN 0.576 nan 8.370 nan 0.000 0.452 191 Q N -0.049 119.744 119.800 -0.012 0.000 2.135 191 Q HA -0.174 4.164 4.340 -0.003 0.000 0.204 191 Q C 2.187 178.177 176.000 -0.016 0.000 0.981 191 Q CA 1.328 57.122 55.803 -0.014 0.000 0.856 191 Q CB -0.116 28.612 28.738 -0.016 0.000 0.902 191 Q HN 0.484 nan 8.270 nan 0.000 0.425 192 I N 0.867 121.427 120.570 -0.017 0.000 2.133 192 I HA -0.293 3.876 4.170 -0.003 0.000 0.238 192 I C 2.421 178.529 176.117 -0.015 0.000 1.074 192 I CA 1.662 62.951 61.300 -0.019 0.000 1.342 192 I CB -0.458 37.529 38.000 -0.021 0.000 1.053 192 I HN 0.364 nan 8.210 nan 0.000 0.404 193 E N 0.476 120.669 120.200 -0.012 0.000 2.160 193 E HA -0.258 4.091 4.350 -0.003 0.000 0.195 193 E C 2.099 178.693 176.600 -0.010 0.000 0.991 193 E CA 1.616 58.010 56.400 -0.010 0.000 0.810 193 E CB -0.399 29.297 29.700 -0.008 0.000 0.742 193 E HN 0.384 nan 8.360 nan 0.000 0.466 194 S N 1.169 116.862 115.700 -0.010 0.000 2.354 194 S HA -0.201 4.267 4.470 -0.003 0.000 0.219 194 S C 2.145 176.738 174.600 -0.011 0.000 1.035 194 S CA 1.379 59.573 58.200 -0.010 0.000 1.037 194 S CB -0.250 62.944 63.200 -0.010 0.000 0.956 194 S HN 0.299 nan 8.310 nan 0.000 0.428 195 R N 0.209 120.701 120.500 -0.013 0.000 2.133 195 R HA -0.101 4.238 4.340 -0.003 0.000 0.247 195 R C 2.323 178.615 176.300 -0.014 0.000 1.151 195 R CA 1.830 57.922 56.100 -0.014 0.000 0.971 195 R CB -0.709 29.581 30.300 -0.017 0.000 0.866 195 R HN 0.531 nan 8.270 nan 0.000 0.447 196 I N 0.120 120.683 120.570 -0.013 0.000 2.099 196 I HA -0.359 3.809 4.170 -0.003 0.000 0.239 196 I C 2.843 178.953 176.117 -0.011 0.000 1.066 196 I CA 1.462 62.755 61.300 -0.012 0.000 1.324 196 I CB -0.380 37.614 38.000 -0.010 0.000 1.037 196 I HN 0.204 nan 8.210 nan 0.000 0.401 197 R N 1.743 122.237 120.500 -0.010 0.000 2.097 197 R HA -0.279 4.059 4.340 -0.003 0.000 0.236 197 R C 2.416 178.710 176.300 -0.010 0.000 1.135 197 R CA 2.378 58.472 56.100 -0.009 0.000 0.934 197 R CB -0.410 29.885 30.300 -0.008 0.000 0.846 197 R HN 0.262 nan 8.270 nan 0.000 0.431 198 K N 0.643 121.037 120.400 -0.010 0.000 2.089 198 K HA -0.179 4.140 4.320 -0.003 0.000 0.210 198 K C 1.984 178.577 176.600 -0.012 0.000 1.048 198 K CA 1.911 58.192 56.287 -0.011 0.000 0.926 198 K CB -0.251 32.242 32.500 -0.012 0.000 0.714 198 K HN 0.352 nan 8.250 nan 0.000 0.448 199 L N -0.100 121.116 121.223 -0.012 0.000 2.552 199 L HA 0.046 4.384 4.340 -0.003 0.000 0.227 199 L C 1.235 178.098 176.870 -0.012 0.000 1.146 199 L CA 0.670 55.502 54.840 -0.013 0.000 0.858 199 L CB -0.136 41.915 42.059 -0.014 0.000 0.969 199 L HN 0.689 nan 8.230 nan 0.000 0.451 200 G N -0.342 108.451 108.800 -0.011 0.000 2.136 200 G HA2 -0.241 3.717 3.960 -0.003 0.000 0.242 200 G HA3 -0.241 3.717 3.960 -0.003 0.000 0.242 200 G C -0.034 174.859 174.900 -0.012 0.000 0.989 200 G CA -0.158 44.935 45.100 -0.011 0.000 0.682 200 G HN 0.091 nan 8.290 nan 0.000 0.522 201 L N -0.354 120.862 121.223 -0.012 0.000 2.472 201 L HA 0.861 5.200 4.340 -0.003 0.000 0.256 201 L C 0.884 177.747 176.870 -0.011 0.000 1.111 201 L CA -1.047 53.785 54.840 -0.013 0.000 0.800 201 L CB 1.059 43.111 42.059 -0.013 0.000 1.286 201 L HN 0.305 nan 8.230 nan 0.000 0.479 202 I N 0.105 120.668 120.570 -0.011 0.000 2.865 202 I HA 0.575 4.743 4.170 -0.003 0.000 0.302 202 I C -1.171 174.942 176.117 -0.007 0.000 1.140 202 I CA -0.716 60.578 61.300 -0.009 0.000 1.021 202 I CB 1.672 39.666 38.000 -0.011 0.000 1.233 202 I HN 0.525 nan 8.210 nan 0.000 0.427 203 L N 0.000 121.220 121.223 -0.005 0.000 2.949 203 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 203 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 203 L CB 0.000 42.059 42.059 -0.001 0.000 0.961 203 L HN 0.000 nan 8.230 nan 0.000 0.502