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 1pma_1_S 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 6.686 121.265 114.554 0.042 0.000 2.912 2 T HA 0.771 nan 4.350 nan 0.000 0.299 2 T C -2.429 172.289 174.700 0.030 0.000 1.052 2 T CA -1.885 60.242 62.100 0.045 0.000 0.996 2 T CB 2.492 71.400 68.868 0.066 0.000 1.070 2 T HN 0.235 8.821 8.240 0.035 -0.325 0.465 3 T N 2.271 116.843 114.554 0.029 0.000 2.896 3 T HA 1.001 nan 4.350 nan 0.000 0.297 3 T C -2.813 171.894 174.700 0.011 0.000 1.108 3 T CA -2.350 59.760 62.100 0.017 0.000 1.004 3 T CB 3.716 72.598 68.868 0.023 0.000 1.159 3 T HN 0.708 8.971 8.240 0.038 0.000 0.499 4 V N 0.549 120.462 119.914 -0.001 0.000 2.969 4 V HA 0.831 nan 4.120 nan 0.000 0.304 4 V C -2.555 173.534 176.094 -0.008 0.000 1.192 4 V CA -1.617 60.671 62.300 -0.019 0.000 0.962 4 V CB 4.134 35.929 31.823 -0.047 0.000 1.045 4 V HN 0.921 9.111 8.190 0.000 0.000 0.428 5 G N 6.217 115.013 108.800 -0.006 0.000 2.590 5 G HA2 0.970 nan 3.960 nan 0.000 0.310 5 G HA3 0.970 nan 3.960 nan 0.000 0.310 5 G C -3.505 171.393 174.900 -0.004 0.000 1.347 5 G CA -1.408 43.698 45.100 0.010 0.000 0.963 5 G HN 0.370 8.651 8.290 -0.015 0.000 0.494 6 I N 2.880 123.444 120.570 -0.011 0.000 2.582 6 I HA 0.835 nan 4.170 nan 0.000 0.292 6 I C -2.329 173.785 176.117 -0.005 0.000 1.066 6 I CA -2.206 59.072 61.300 -0.037 0.000 1.053 6 I CB 3.783 41.733 38.000 -0.083 0.000 1.241 6 I HN 0.938 9.147 8.210 -0.002 0.000 0.421 7 T N 9.237 123.790 114.554 -0.002 0.000 2.867 7 T HA 0.934 nan 4.350 nan 0.000 0.282 7 T C -1.657 173.106 174.700 0.105 0.000 1.000 7 T CA -0.375 61.742 62.100 0.030 0.000 1.042 7 T CB 0.872 69.746 68.868 0.010 0.000 0.973 7 T HN 0.492 8.710 8.240 -0.037 0.000 0.465 8 L N 0.503 121.767 121.223 0.068 0.000 2.592 8 L HA 0.649 nan 4.340 nan 0.000 0.258 8 L C -0.662 176.218 176.870 0.016 0.000 0.926 8 L CA -0.579 54.305 54.840 0.074 0.000 0.885 8 L CB 1.646 43.753 42.059 0.080 0.000 1.380 8 L HN 0.280 8.527 8.230 0.027 0.000 0.415 9 K N 6.191 126.594 120.400 0.005 0.000 4.389 9 K HA -0.506 nan 4.320 nan 0.000 0.336 9 K C -0.498 176.085 176.600 -0.029 0.000 0.673 9 K CA 2.318 58.596 56.287 -0.016 0.000 1.208 9 K CB -0.464 32.024 32.500 -0.020 0.000 0.819 9 K HN 0.716 8.975 8.250 0.016 0.000 0.767 10 D N -1.228 119.155 120.400 -0.029 0.000 2.891 10 D HA 0.220 nan 4.640 nan 0.000 0.332 10 D C -2.114 174.164 176.300 -0.036 0.000 1.369 10 D CA -0.312 53.665 54.000 -0.039 0.000 0.827 10 D CB -0.077 40.701 40.800 -0.037 0.000 1.141 10 D HN -0.020 8.336 8.370 -0.023 0.000 0.464 11 A N -2.687 120.115 122.820 -0.029 0.000 2.544 11 A HA 0.710 nan 4.320 nan 0.000 0.291 11 A C -3.367 174.212 177.584 -0.008 0.000 1.055 11 A CA 0.010 52.035 52.037 -0.019 0.000 0.651 11 A CB 3.271 22.261 19.000 -0.016 0.000 1.296 11 A HN 0.161 8.296 8.150 -0.026 0.000 0.431 12 V N -1.137 118.779 119.914 0.003 0.000 2.841 12 V HA 0.946 nan 4.120 nan 0.000 0.310 12 V C -2.493 173.605 176.094 0.006 0.000 1.090 12 V CA -2.086 60.223 62.300 0.014 0.000 0.930 12 V CB 3.539 35.385 31.823 0.037 0.000 1.014 12 V HN -0.188 8.005 8.190 0.005 0.000 0.425 13 I N 7.251 127.822 120.570 0.001 0.000 2.646 13 I HA 0.888 nan 4.170 nan 0.000 0.299 13 I C -1.545 174.568 176.117 -0.007 0.000 1.036 13 I CA -1.278 60.011 61.300 -0.018 0.000 1.074 13 I CB 3.758 41.744 38.000 -0.023 0.000 1.258 13 I HN 0.798 9.012 8.210 0.007 0.000 0.430 14 M N 3.005 122.596 119.600 -0.016 0.000 2.324 14 M HA 0.790 nan 4.480 nan 0.000 0.288 14 M C -2.470 173.820 176.300 -0.017 0.000 1.097 14 M CA -0.695 54.607 55.300 0.003 0.000 0.928 14 M CB 4.376 37.004 32.600 0.047 0.000 1.648 14 M HN 0.739 9.004 8.290 -0.042 0.000 0.460 15 A N 1.359 124.170 122.820 -0.015 0.000 2.587 15 A HA 0.986 nan 4.320 nan 0.000 0.293 15 A C -2.680 174.893 177.584 -0.019 0.000 1.087 15 A CA -0.895 51.128 52.037 -0.025 0.000 0.692 15 A CB 3.942 22.925 19.000 -0.028 0.000 1.291 15 A HN 0.922 9.067 8.150 -0.009 0.000 0.407 16 T N -4.080 110.458 114.554 -0.027 0.000 2.821 16 T HA 0.768 nan 4.350 nan 0.000 0.306 16 T C -1.584 173.103 174.700 -0.022 0.000 1.313 16 T CA -1.294 60.792 62.100 -0.023 0.000 1.012 16 T CB 3.182 72.025 68.868 -0.041 0.000 1.298 16 T HN 0.481 8.700 8.240 -0.034 0.000 0.502 17 E N 1.813 122.007 120.200 -0.009 0.000 2.961 17 E HA 0.782 nan 4.350 nan 0.000 0.254 17 E C -0.206 176.386 176.600 -0.014 0.000 1.192 17 E CA -1.721 54.675 56.400 -0.006 0.000 1.069 17 E CB 1.815 31.520 29.700 0.009 0.000 1.338 17 E HN -0.214 8.146 8.360 -0.001 0.000 0.596 18 R N -5.443 115.053 120.500 -0.006 0.000 2.579 18 R HA 0.256 nan 4.340 nan 0.000 0.386 18 R C -0.769 175.537 176.300 0.009 0.000 1.065 18 R CA -0.989 55.106 56.100 -0.008 0.000 1.143 18 R CB 0.771 31.056 30.300 -0.025 0.000 1.357 18 R HN 0.333 8.603 8.270 0.001 0.000 0.644 19 R N 2.178 122.688 120.500 0.016 0.000 2.254 19 R HA 0.589 nan 4.340 nan 0.000 0.318 19 R C -2.122 174.193 176.300 0.025 0.000 1.031 19 R CA -0.239 55.875 56.100 0.022 0.000 0.905 19 R CB 2.186 32.498 30.300 0.021 0.000 1.050 19 R HN 0.099 8.725 8.270 0.016 -0.347 0.456 20 V N 6.704 126.638 119.914 0.034 0.000 2.378 20 V HA 0.610 nan 4.120 nan 0.000 0.288 20 V C -2.918 173.167 176.094 -0.015 0.000 1.016 20 V CA -1.910 60.411 62.300 0.035 0.000 0.840 20 V CB 2.764 34.634 31.823 0.078 0.000 0.994 20 V HN 0.949 9.060 8.190 0.046 0.107 0.431 21 T N 8.254 122.790 114.554 -0.030 0.000 2.910 21 T HA 0.691 nan 4.350 nan 0.000 0.287 21 T C -1.499 173.157 174.700 -0.073 0.000 1.050 21 T CA -1.988 60.063 62.100 -0.081 0.000 1.011 21 T CB 1.747 70.600 68.868 -0.025 0.000 1.195 21 T HN 0.266 8.503 8.240 -0.004 0.000 0.540 22 M N 4.769 124.316 119.600 -0.089 0.000 1.960 22 M HA 0.336 nan 4.480 nan 0.000 0.271 22 M C -0.852 175.486 176.300 0.063 0.000 0.862 22 M CA -0.156 55.132 55.300 -0.020 0.000 0.854 22 M CB 0.053 32.624 32.600 -0.049 0.000 1.575 22 M HN 0.569 8.663 8.290 -0.129 0.118 0.375 23 E N 2.825 123.056 120.200 0.052 0.000 3.397 23 E HA -0.560 nan 4.350 nan 0.000 0.365 23 E C 0.123 176.767 176.600 0.073 0.000 1.403 23 E CA 2.687 59.125 56.400 0.063 0.000 1.492 23 E CB -1.541 28.203 29.700 0.072 0.000 1.589 23 E HN 0.859 9.239 8.360 0.033 0.000 0.428 24 N N 0.005 118.767 118.700 0.103 0.000 2.294 24 N HA 0.008 nan 4.740 nan 0.000 0.186 24 N C -0.101 175.515 175.510 0.177 0.000 1.107 24 N CA 0.292 53.405 53.050 0.105 0.000 0.884 24 N CB 0.849 39.383 38.487 0.079 0.000 1.030 24 N HN -0.049 8.401 8.380 0.118 0.000 0.482 25 F N 4.493 124.440 119.950 -0.005 0.000 2.494 25 F HA 0.039 nan 4.527 nan 0.000 0.351 25 F C -1.555 174.230 175.800 -0.025 0.000 1.205 25 F CA -2.593 55.397 58.000 -0.017 0.000 1.125 25 F CB -0.880 38.106 39.000 -0.022 0.000 1.268 25 F HN -0.308 8.157 8.300 0.274 0.000 0.593 26 I N 8.299 128.968 120.570 0.165 0.000 2.372 26 I HA -0.055 nan 4.170 nan 0.000 0.298 26 I C -1.460 174.473 176.117 -0.307 0.000 1.137 26 I CA -0.111 61.148 61.300 -0.068 0.000 1.314 26 I CB -0.544 37.471 38.000 0.025 0.000 1.444 26 I HN -0.048 8.356 8.210 0.324 0.000 0.541 27 M N 7.648 126.837 119.600 -0.686 0.000 2.248 27 M HA -0.111 nan 4.480 nan 0.000 0.265 27 M C -0.131 175.730 176.300 -0.731 0.000 1.079 27 M CA 1.803 56.535 55.300 -0.946 0.000 1.150 27 M CB 1.060 32.956 32.600 -1.175 0.000 1.366 27 M HN -0.169 7.777 8.290 -0.573 0.000 0.433 28 H N -2.021 116.950 119.070 -0.165 0.000 2.646 28 H HA 0.370 nan 4.556 nan 0.000 0.328 28 H C -0.756 174.543 175.328 -0.049 0.000 0.998 28 H CA -0.970 55.029 56.048 -0.083 0.000 1.225 28 H CB 1.116 30.837 29.762 -0.067 0.000 1.457 28 H HN 0.164 8.303 8.280 -0.234 0.000 0.505 29 K N 4.587 125.033 120.400 0.077 0.000 2.228 29 K HA -0.102 nan 4.320 nan 0.000 0.202 29 K C -0.213 176.413 176.600 0.043 0.000 1.051 29 K CA 2.525 58.840 56.287 0.046 0.000 0.960 29 K CB 0.467 32.988 32.500 0.035 0.000 0.743 29 K HN 0.532 8.831 8.250 0.083 0.000 0.458 30 N N -2.330 116.402 118.700 0.053 0.000 2.841 30 N HA 0.173 nan 4.740 nan 0.000 0.257 30 N C -0.931 174.582 175.510 0.005 0.000 1.396 30 N CA -0.203 52.860 53.050 0.023 0.000 0.823 30 N CB 0.626 39.122 38.487 0.016 0.000 1.162 30 N HN -0.549 7.880 8.380 0.082 0.000 0.503 31 G N 0.653 109.456 108.800 0.004 0.000 2.511 31 G HA2 0.157 nan 3.960 nan 0.000 0.316 31 G HA3 0.157 nan 3.960 nan 0.000 0.316 31 G C -2.169 172.710 174.900 -0.035 0.000 1.210 31 G CA -0.798 44.294 45.100 -0.013 0.000 0.969 31 G HN 0.247 8.545 8.290 0.013 0.000 0.492 32 K N -0.986 119.388 120.400 -0.042 0.000 2.345 32 K HA 0.201 nan 4.320 nan 0.000 0.255 32 K C -0.831 175.609 176.600 -0.267 0.000 0.934 32 K CA -0.947 55.240 56.287 -0.165 0.000 0.801 32 K CB 1.319 33.723 32.500 -0.160 0.000 1.137 32 K HN -0.124 8.130 8.250 0.007 0.000 0.424 33 K N 2.835 123.005 120.400 -0.383 0.000 2.481 33 K HA 0.109 nan 4.320 nan 0.000 0.210 33 K C -1.793 174.515 176.600 -0.487 0.000 1.161 33 K CA 0.144 56.247 56.287 -0.306 0.000 1.023 33 K CB 1.498 33.943 32.500 -0.093 0.000 0.971 33 K HN 0.572 8.625 8.250 -0.328 0.000 0.577 34 L N -0.657 120.167 121.223 -0.665 0.000 2.307 34 L HA 0.440 nan 4.340 nan 0.000 0.284 34 L C -1.417 175.049 176.870 -0.674 0.000 1.023 34 L CA -0.481 54.106 54.840 -0.421 0.000 0.810 34 L CB 1.670 43.634 42.059 -0.159 0.000 1.231 34 L HN -0.606 7.223 8.230 -0.668 0.000 0.423 35 F N 4.737 124.722 119.950 0.058 0.000 2.569 35 F HA 0.301 nan 4.527 nan 0.000 0.312 35 F C -1.697 174.026 175.800 -0.129 0.000 1.109 35 F CA -1.116 56.876 58.000 -0.013 0.000 0.919 35 F CB 4.064 43.039 39.000 -0.040 0.000 1.211 35 F HN 0.293 8.656 8.300 0.106 0.000 0.446 36 Q N 3.098 122.804 119.800 -0.156 0.000 2.288 36 Q HA 0.359 nan 4.340 nan 0.000 0.254 36 Q C -1.200 174.640 176.000 -0.268 0.000 0.932 36 Q CA 0.474 55.873 55.803 -0.674 0.000 0.902 36 Q CB 0.850 28.990 28.738 -0.995 0.000 1.203 36 Q HN 0.272 8.521 8.270 -0.035 0.000 0.415 37 I N 5.336 125.769 120.570 -0.228 0.000 4.403 37 I HA 0.141 nan 4.170 nan 0.000 0.331 37 I C -1.752 174.291 176.117 -0.122 0.000 1.327 37 I CA -0.183 61.041 61.300 -0.126 0.000 1.175 37 I CB 1.543 39.501 38.000 -0.070 0.000 1.165 37 I HN 0.898 8.838 8.210 -0.275 0.104 0.413 38 D N -2.636 117.676 120.400 -0.147 0.000 2.728 38 D HA 0.125 nan 4.640 nan 0.000 0.249 38 D C 0.089 176.303 176.300 -0.142 0.000 1.225 38 D CA -0.327 53.602 54.000 -0.117 0.000 0.748 38 D CB 2.559 43.316 40.800 -0.072 0.000 1.326 38 D HN -0.800 7.449 8.370 -0.202 0.000 0.426 39 T N -0.686 113.753 114.554 -0.192 0.000 2.668 39 T HA -0.323 nan 4.350 nan 0.000 0.265 39 T C 0.606 175.103 174.700 -0.339 0.000 1.041 39 T CA 2.996 64.885 62.100 -0.351 0.000 1.160 39 T CB -0.097 68.421 68.868 -0.582 0.000 0.857 39 T HN 0.349 8.488 8.240 -0.168 0.000 0.455 40 Y N -2.235 118.101 120.300 0.060 0.000 2.734 40 Y HA 0.348 nan 4.550 nan 0.000 0.278 40 Y C -1.944 174.023 175.900 0.111 0.000 1.108 40 Y CA -3.115 55.044 58.100 0.099 0.000 1.211 40 Y CB -1.053 37.455 38.460 0.080 0.000 1.182 40 Y HN -0.428 7.812 8.280 -0.046 0.013 0.547 41 T N -0.093 114.576 114.554 0.192 0.000 2.932 41 T HA 0.651 nan 4.350 nan 0.000 0.318 41 T C -2.264 172.484 174.700 0.080 0.000 1.265 41 T CA -1.162 61.033 62.100 0.157 0.000 1.036 41 T CB 3.043 71.971 68.868 0.100 0.000 1.209 41 T HN 0.354 8.553 8.240 0.092 0.095 0.484 42 G N 2.937 111.838 108.800 0.170 0.000 2.605 42 G HA2 1.051 nan 3.960 nan 0.000 0.296 42 G HA3 1.051 nan 3.960 nan 0.000 0.296 42 G C -3.535 171.450 174.900 0.142 0.000 1.304 42 G CA -1.455 43.744 45.100 0.165 0.000 0.941 42 G HN 0.636 9.043 8.290 0.194 0.000 0.475 43 M N -0.187 119.501 119.600 0.147 0.000 2.324 43 M HA 0.637 nan 4.480 nan 0.000 0.288 43 M C -2.443 173.965 176.300 0.179 0.000 1.097 43 M CA -0.667 54.715 55.300 0.138 0.000 0.928 43 M CB 4.478 37.137 32.600 0.098 0.000 1.648 43 M HN 0.697 9.086 8.290 0.166 0.000 0.460 44 T N 2.762 117.394 114.554 0.131 0.000 2.794 44 T HA 0.758 nan 4.350 nan 0.000 0.280 44 T C -1.429 173.342 174.700 0.118 0.000 0.987 44 T CA -2.240 59.925 62.100 0.108 0.000 0.993 44 T CB 1.441 70.344 68.868 0.058 0.000 0.939 44 T HN 0.896 9.091 8.240 0.110 0.111 0.449 45 I N 6.950 127.609 120.570 0.149 0.000 2.488 45 I HA 0.601 nan 4.170 nan 0.000 0.299 45 I C -1.711 174.457 176.117 0.085 0.000 0.984 45 I CA -1.058 60.324 61.300 0.137 0.000 1.250 45 I CB 2.437 40.585 38.000 0.246 0.000 1.389 45 I HN 0.200 8.498 8.210 0.146 0.000 0.488 46 A N 4.862 127.721 122.820 0.065 0.000 2.500 46 A HA 0.281 nan 4.320 nan 0.000 0.288 46 A C -2.252 175.359 177.584 0.044 0.000 1.045 46 A CA 0.069 52.136 52.037 0.051 0.000 0.830 46 A CB 2.233 21.261 19.000 0.045 0.000 1.337 46 A HN 0.011 8.196 8.150 0.060 0.000 0.400 47 G N 1.000 109.824 108.800 0.041 0.000 2.247 47 G HA2 -0.081 nan 3.960 nan 0.000 0.229 47 G HA3 -0.081 nan 3.960 nan 0.000 0.229 47 G C -2.273 172.649 174.900 0.037 0.000 1.345 47 G CA 0.131 45.253 45.100 0.037 0.000 1.100 47 G HN -0.252 8.064 8.290 0.042 0.000 0.473 48 L N 3.651 124.896 121.223 0.036 0.000 2.456 48 L HA 0.235 nan 4.340 nan 0.000 0.277 48 L C 1.358 178.247 176.870 0.032 0.000 1.124 48 L CA -0.687 54.172 54.840 0.032 0.000 0.880 48 L CB 0.290 42.367 42.059 0.029 0.000 1.192 48 L HN -0.317 7.936 8.230 0.040 0.000 0.463 49 V N 6.618 126.550 119.914 0.030 0.000 2.223 49 V HA -0.540 nan 4.120 nan 0.000 0.253 49 V C 1.797 177.899 176.094 0.012 0.000 1.061 49 V CA 3.486 65.803 62.300 0.028 0.000 1.035 49 V CB -2.209 29.630 31.823 0.026 0.000 0.653 49 V HN 0.405 8.613 8.190 0.031 0.000 0.454 50 G N -1.179 107.625 108.800 0.007 0.000 2.649 50 G HA2 -0.421 nan 3.960 nan 0.000 0.220 50 G HA3 -0.421 nan 3.960 nan 0.000 0.220 50 G C 1.285 176.181 174.900 -0.006 0.000 1.189 50 G CA 2.801 47.898 45.100 -0.005 0.000 0.777 50 G HN 0.466 8.763 8.290 0.012 0.000 0.602 51 D N 2.653 123.070 120.400 0.028 0.000 2.104 51 D HA -0.283 nan 4.640 nan 0.000 0.194 51 D C 2.280 178.588 176.300 0.013 0.000 0.994 51 D CA 2.896 56.953 54.000 0.096 0.000 0.830 51 D CB -0.519 40.376 40.800 0.159 0.000 0.959 51 D HN -0.689 7.699 8.370 0.030 0.000 0.452 52 A N -0.390 122.430 122.820 -0.001 0.000 1.865 52 A HA -0.388 nan 4.320 nan 0.000 0.217 52 A C 2.263 179.784 177.584 -0.106 0.000 1.191 52 A CA 3.194 55.211 52.037 -0.033 0.000 0.623 52 A CB -0.673 18.342 19.000 0.025 0.000 0.826 52 A HN 0.037 8.141 8.150 0.022 0.060 0.444 53 Q N -1.903 117.838 119.800 -0.098 0.000 2.030 53 Q HA -0.398 nan 4.340 nan 0.000 0.204 53 Q C 2.349 178.211 176.000 -0.230 0.000 0.986 53 Q CA 3.314 59.015 55.803 -0.170 0.000 0.843 53 Q CB -0.032 28.640 28.738 -0.109 0.000 0.904 53 Q HN 0.119 8.250 8.270 -0.050 0.109 0.420 54 V N 1.162 120.943 119.914 -0.222 0.000 2.392 54 V HA -0.349 nan 4.120 nan 0.000 0.249 54 V C 1.553 177.289 176.094 -0.597 0.000 1.059 54 V CA 3.750 65.828 62.300 -0.370 0.000 1.051 54 V CB -0.515 31.093 31.823 -0.359 0.000 0.658 54 V HN -0.234 7.863 8.190 -0.154 0.000 0.455 55 L N -1.113 119.815 121.223 -0.492 0.000 2.131 55 L HA -0.256 nan 4.340 nan 0.000 0.210 55 L C 1.947 178.633 176.870 -0.306 0.000 1.092 55 L CA 3.018 57.554 54.840 -0.506 0.000 0.759 55 L CB -0.643 41.139 42.059 -0.463 0.000 0.903 55 L HN -0.251 7.762 8.230 -0.349 0.008 0.435 56 V N 0.018 119.759 119.914 -0.287 0.000 2.379 56 V HA -0.495 nan 4.120 nan 0.000 0.245 56 V C 1.618 177.590 176.094 -0.204 0.000 1.044 56 V CA 3.928 66.060 62.300 -0.280 0.000 1.036 56 V CB -0.554 30.963 31.823 -0.510 0.000 0.664 56 V HN -0.099 7.822 8.190 -0.301 0.089 0.453 57 R N -0.286 120.107 120.500 -0.179 0.000 2.083 57 R HA -0.451 nan 4.340 nan 0.000 0.237 57 R C 2.257 178.617 176.300 0.099 0.000 1.137 57 R CA 4.140 60.211 56.100 -0.048 0.000 0.951 57 R CB -0.293 30.013 30.300 0.010 0.000 0.851 57 R HN -0.291 7.835 8.270 -0.240 0.000 0.434 58 Y N -1.262 118.965 120.300 -0.121 0.000 2.097 58 Y HA -0.325 nan 4.550 nan 0.000 0.282 58 Y C 2.540 178.375 175.900 -0.108 0.000 1.152 58 Y CA 1.359 59.398 58.100 -0.103 0.000 1.136 58 Y CB -0.737 37.653 38.460 -0.116 0.000 0.975 58 Y HN -0.136 8.227 8.280 0.137 0.000 0.498 59 M N -1.273 118.356 119.600 0.048 0.000 2.149 59 M HA -0.461 nan 4.480 nan 0.000 0.261 59 M C 2.026 178.296 176.300 -0.050 0.000 1.064 59 M CA 2.377 57.657 55.300 -0.033 0.000 1.102 59 M CB -0.323 32.233 32.600 -0.073 0.000 1.369 59 M HN -0.303 8.005 8.290 0.031 0.000 0.408 60 K N -0.744 119.622 120.400 -0.056 0.000 1.978 60 K HA -0.421 nan 4.320 nan 0.000 0.214 60 K C 1.892 178.464 176.600 -0.045 0.000 1.049 60 K CA 3.712 59.960 56.287 -0.065 0.000 0.939 60 K CB 0.037 32.490 32.500 -0.078 0.000 0.721 60 K HN 0.098 8.312 8.250 -0.060 0.000 0.441 61 A N -1.965 120.837 122.820 -0.031 0.000 1.883 61 A HA -0.293 nan 4.320 nan 0.000 0.217 61 A C 2.044 179.613 177.584 -0.025 0.000 1.186 61 A CA 3.253 55.273 52.037 -0.028 0.000 0.624 61 A CB -0.974 18.008 19.000 -0.030 0.000 0.822 61 A HN -0.313 7.825 8.150 -0.020 0.000 0.444 62 E N -1.290 118.892 120.200 -0.031 0.000 2.147 62 E HA -0.317 nan 4.350 nan 0.000 0.199 62 E C 2.341 178.939 176.600 -0.003 0.000 1.005 62 E CA 2.620 59.005 56.400 -0.024 0.000 0.810 62 E CB -0.293 29.385 29.700 -0.036 0.000 0.736 62 E HN -0.112 8.230 8.360 -0.030 0.000 0.460 63 L N -1.356 119.847 121.223 -0.033 0.000 2.044 63 L HA -0.261 nan 4.340 nan 0.000 0.205 63 L C 1.802 178.681 176.870 0.014 0.000 1.075 63 L CA 3.096 57.907 54.840 -0.048 0.000 0.747 63 L CB -0.261 41.746 42.059 -0.086 0.000 0.903 63 L HN -0.354 7.760 8.230 -0.044 0.090 0.435 64 E N 0.024 120.224 120.200 -0.000 0.000 2.070 64 E HA -0.435 nan 4.350 nan 0.000 0.197 64 E C 2.535 179.160 176.600 0.040 0.000 1.004 64 E CA 3.410 59.816 56.400 0.010 0.000 0.805 64 E CB 0.049 29.742 29.700 -0.012 0.000 0.744 64 E HN -0.353 7.995 8.360 -0.020 0.000 0.451 65 L N -0.927 120.319 121.223 0.039 0.000 1.989 65 L HA -0.409 nan 4.340 nan 0.000 0.211 65 L C 1.279 178.198 176.870 0.081 0.000 1.071 65 L CA 3.437 58.301 54.840 0.039 0.000 0.749 65 L CB -0.359 41.712 42.059 0.022 0.000 0.890 65 L HN -0.005 8.239 8.230 0.023 0.000 0.431 66 Y N -1.143 119.138 120.300 -0.031 0.000 2.114 66 Y HA -0.603 nan 4.550 nan 0.000 0.282 66 Y C 1.572 177.460 175.900 -0.019 0.000 1.165 66 Y CA 3.810 61.895 58.100 -0.026 0.000 1.148 66 Y CB -0.300 38.144 38.460 -0.027 0.000 0.972 66 Y HN -0.741 7.662 8.280 0.206 0.000 0.504 67 R N -1.289 119.401 120.500 0.316 0.000 2.083 67 R HA -0.465 nan 4.340 nan 0.000 0.237 67 R C 2.514 178.849 176.300 0.058 0.000 1.137 67 R CA 3.659 59.875 56.100 0.194 0.000 0.951 67 R CB -0.264 30.108 30.300 0.120 0.000 0.851 67 R HN -0.452 7.996 8.270 0.296 0.000 0.434 68 L N -1.196 120.045 121.223 0.031 0.000 2.017 68 L HA -0.265 nan 4.340 nan 0.000 0.208 68 L C 2.467 179.318 176.870 -0.032 0.000 1.073 68 L CA 2.893 57.731 54.840 -0.002 0.000 0.745 68 L CB -0.539 41.518 42.059 -0.004 0.000 0.894 68 L HN -0.430 7.829 8.230 0.048 0.000 0.432 69 Q N -2.244 117.521 119.800 -0.059 0.000 2.123 69 Q HA -0.239 nan 4.340 nan 0.000 0.199 69 Q C 1.795 177.704 176.000 -0.151 0.000 0.966 69 Q CA 2.306 58.047 55.803 -0.103 0.000 0.845 69 Q CB 0.439 29.103 28.738 -0.123 0.000 0.907 69 Q HN -0.132 8.113 8.270 -0.042 0.000 0.439 70 R N -4.034 116.336 120.500 -0.217 0.000 2.362 70 R HA 0.037 nan 4.340 nan 0.000 0.227 70 R C -0.099 176.146 176.300 -0.093 0.000 0.905 70 R CA -0.187 55.772 56.100 -0.234 0.000 1.067 70 R CB 0.816 30.801 30.300 -0.525 0.000 1.078 70 R HN 0.127 8.161 8.270 -0.215 0.107 0.516 71 R N -3.605 116.869 120.500 -0.043 0.000 4.016 71 R HA -0.352 nan 4.340 nan 0.000 0.385 71 R C -1.616 174.705 176.300 0.035 0.000 1.158 71 R CA 1.139 57.239 56.100 -0.001 0.000 1.117 71 R CB -1.641 28.653 30.300 -0.010 0.000 1.635 71 R HN -0.254 7.986 8.270 -0.049 0.000 0.560 72 V N -3.724 116.231 119.914 0.067 0.000 3.159 72 V HA 0.238 nan 4.120 nan 0.000 0.308 72 V C -2.025 174.190 176.094 0.202 0.000 1.190 72 V CA -2.408 59.963 62.300 0.118 0.000 1.037 72 V CB 3.534 35.424 31.823 0.111 0.000 1.060 72 V HN -0.425 7.728 8.190 0.056 0.070 0.437 73 N N 2.000 120.807 118.700 0.179 0.000 2.525 73 N HA 0.110 nan 4.740 nan 0.000 0.271 73 N C -1.090 174.500 175.510 0.134 0.000 1.194 73 N CA 0.267 53.410 53.050 0.155 0.000 0.964 73 N CB 0.682 39.252 38.487 0.138 0.000 1.126 73 N HN -0.004 8.471 8.380 0.158 0.000 0.452 74 M N 2.145 121.677 119.600 -0.112 0.000 2.219 74 M HA 0.201 nan 4.480 nan 0.000 0.353 74 M C -2.016 174.187 176.300 -0.162 0.000 1.304 74 M CA -1.617 53.427 55.300 -0.427 0.000 1.115 74 M CB 0.663 32.660 32.600 -1.005 0.000 1.664 74 M HN 0.359 8.565 8.290 -0.140 0.000 0.459 75 P HA 0.054 nan 4.420 nan 0.000 0.268 75 P C -0.174 177.076 177.300 -0.085 0.000 1.208 75 P CA -0.437 62.644 63.100 -0.030 0.000 0.777 75 P CB 0.639 32.331 31.700 -0.013 0.000 0.875 76 I N 2.575 123.128 120.570 -0.028 0.000 2.179 76 I HA -0.470 nan 4.170 nan 0.000 0.242 76 I C 1.767 177.718 176.117 -0.277 0.000 1.088 76 I CA 2.887 64.155 61.300 -0.053 0.000 1.357 76 I CB -0.762 37.340 38.000 0.169 0.000 1.051 76 I HN -0.110 8.339 8.210 0.046 -0.211 0.409 77 E N 0.515 120.557 120.200 -0.264 0.000 2.160 77 E HA -0.477 nan 4.350 nan 0.000 0.195 77 E C 1.463 177.844 176.600 -0.364 0.000 0.991 77 E CA 3.608 59.767 56.400 -0.402 0.000 0.810 77 E CB -0.598 29.041 29.700 -0.103 0.000 0.742 77 E HN 0.087 8.336 8.360 -0.186 0.000 0.466 78 A N -0.961 121.719 122.820 -0.232 0.000 1.845 78 A HA -0.217 nan 4.320 nan 0.000 0.215 78 A C 1.782 179.222 177.584 -0.240 0.000 1.195 78 A CA 3.072 54.993 52.037 -0.193 0.000 0.616 78 A CB -0.931 17.975 19.000 -0.157 0.000 0.832 78 A HN -0.181 7.736 8.150 -0.187 0.120 0.443 79 V N -0.891 118.863 119.914 -0.266 0.000 2.392 79 V HA -0.482 nan 4.120 nan 0.000 0.249 79 V C 1.388 177.320 176.094 -0.269 0.000 1.059 79 V CA 2.991 65.143 62.300 -0.246 0.000 1.051 79 V CB -0.928 30.771 31.823 -0.207 0.000 0.658 79 V HN 0.017 8.054 8.190 -0.254 0.000 0.455 80 A N -1.841 120.729 122.820 -0.418 0.000 1.865 80 A HA -0.405 nan 4.320 nan 0.000 0.217 80 A C 1.910 179.308 177.584 -0.309 0.000 1.191 80 A CA 3.890 55.636 52.037 -0.485 0.000 0.623 80 A CB -0.918 17.422 19.000 -1.099 0.000 0.826 80 A HN 0.334 8.182 8.150 -0.499 0.003 0.444 81 T N 3.020 117.400 114.554 -0.291 0.000 2.635 81 T HA -0.372 nan 4.350 nan 0.000 0.267 81 T C 1.747 176.372 174.700 -0.124 0.000 1.040 81 T CA 4.705 66.703 62.100 -0.170 0.000 1.156 81 T CB -0.559 68.226 68.868 -0.138 0.000 0.863 81 T HN -0.127 7.898 8.240 -0.359 0.000 0.430 82 L N 1.492 122.638 121.223 -0.129 0.000 1.990 82 L HA -0.327 nan 4.340 nan 0.000 0.213 82 L C 1.193 178.011 176.870 -0.087 0.000 1.072 82 L CA 3.313 58.097 54.840 -0.094 0.000 0.755 82 L CB -0.518 41.480 42.059 -0.103 0.000 0.889 82 L HN -0.014 8.122 8.230 -0.156 0.000 0.432 83 L N -2.126 119.031 121.223 -0.111 0.000 2.013 83 L HA -0.464 nan 4.340 nan 0.000 0.212 83 L C 1.947 178.768 176.870 -0.081 0.000 1.073 83 L CA 2.873 57.652 54.840 -0.102 0.000 0.753 83 L CB -1.472 40.518 42.059 -0.115 0.000 0.890 83 L HN -0.078 8.069 8.230 -0.137 0.000 0.432 84 S N -1.085 114.564 115.700 -0.084 0.000 2.368 84 S HA -0.519 nan 4.470 nan 0.000 0.226 84 S C 2.051 176.626 174.600 -0.042 0.000 1.044 84 S CA 4.040 62.205 58.200 -0.059 0.000 1.062 84 S CB -0.313 62.848 63.200 -0.064 0.000 0.931 84 S HN 0.396 8.470 8.310 -0.110 0.170 0.440 85 N N 1.460 120.135 118.700 -0.043 0.000 2.069 85 N HA -0.371 nan 4.740 nan 0.000 0.191 85 N C 2.463 177.968 175.510 -0.009 0.000 1.031 85 N CA 3.651 56.686 53.050 -0.026 0.000 0.852 85 N CB -0.008 38.464 38.487 -0.025 0.000 1.018 85 N HN 0.058 8.405 8.380 -0.056 0.000 0.423 86 M N -0.322 119.273 119.600 -0.009 0.000 2.073 86 M HA -0.508 nan 4.480 nan 0.000 0.258 86 M C 2.056 178.389 176.300 0.056 0.000 1.070 86 M CA 4.203 59.516 55.300 0.022 0.000 1.103 86 M CB 0.053 32.650 32.600 -0.005 0.000 1.321 86 M HN -0.141 8.132 8.290 -0.028 0.000 0.405 87 L N -3.264 117.973 121.223 0.024 0.000 2.017 87 L HA -0.367 nan 4.340 nan 0.000 0.208 87 L C 2.657 179.551 176.870 0.041 0.000 1.073 87 L CA 3.114 57.992 54.840 0.063 0.000 0.745 87 L CB -0.667 41.402 42.059 0.016 0.000 0.894 87 L HN -0.073 8.146 8.230 -0.017 0.000 0.432 88 N N -1.090 117.608 118.700 -0.003 0.000 2.120 88 N HA -0.384 nan 4.740 nan 0.000 0.188 88 N C 2.212 177.693 175.510 -0.047 0.000 1.024 88 N CA 3.280 56.306 53.050 -0.039 0.000 0.852 88 N CB -0.011 38.449 38.487 -0.045 0.000 1.003 88 N HN 0.013 8.388 8.380 -0.008 0.000 0.424 89 Q N -1.450 118.343 119.800 -0.012 0.000 2.376 89 Q HA -0.200 nan 4.340 nan 0.000 0.211 89 Q C 0.542 176.544 176.000 0.003 0.000 0.986 89 Q CA 2.594 58.395 55.803 -0.002 0.000 0.886 89 Q CB 0.347 29.099 28.738 0.022 0.000 0.927 89 Q HN -0.347 7.916 8.270 0.001 0.008 0.457 90 V N -1.097 118.826 119.914 0.014 0.000 2.909 90 V HA 0.377 nan 4.120 nan 0.000 0.362 90 V C -0.016 176.063 176.094 -0.026 0.000 1.356 90 V CA -1.480 60.828 62.300 0.013 0.000 1.195 90 V CB -0.223 31.628 31.823 0.047 0.000 1.256 90 V HN -0.541 7.497 8.190 0.028 0.169 0.567 91 K N 2.840 123.173 120.400 -0.112 0.000 2.160 91 K HA -0.283 nan 4.320 nan 0.000 0.206 91 K C 0.482 177.000 176.600 -0.137 0.000 1.047 91 K CA 2.915 59.092 56.287 -0.182 0.000 0.930 91 K CB -0.385 31.907 32.500 -0.347 0.000 0.720 91 K HN 0.175 8.197 8.250 -0.133 0.148 0.450 92 Y N -3.979 116.319 120.300 -0.003 0.000 2.529 92 Y HA -0.024 nan 4.550 nan 0.000 0.290 92 Y C -0.407 175.478 175.900 -0.025 0.000 1.177 92 Y CA 0.068 58.161 58.100 -0.011 0.000 1.305 92 Y CB -0.195 38.260 38.460 -0.008 0.000 1.047 92 Y HN -0.496 7.693 8.280 -0.100 0.031 0.522 93 M N -1.349 118.299 119.600 0.081 0.000 4.981 93 M HA 0.133 nan 4.480 nan 0.000 0.584 93 M C -2.547 173.704 176.300 -0.081 0.000 2.270 93 M CA -0.904 54.396 55.300 -0.001 0.000 0.414 93 M CB 2.013 34.604 32.600 -0.015 0.000 1.445 93 M HN -0.276 7.863 8.290 0.043 0.177 0.634 94 P HA -0.093 nan 4.420 nan 0.000 0.272 94 P C -1.567 175.666 177.300 -0.111 0.000 1.243 94 P CA 0.103 63.181 63.100 -0.037 0.000 0.803 94 P CB 0.483 32.193 31.700 0.017 0.000 0.974 95 Y N -1.844 118.446 120.300 -0.017 0.000 2.434 95 Y HA 0.067 nan 4.550 nan 0.000 0.341 95 Y C -0.077 175.811 175.900 -0.020 0.000 0.965 95 Y CA -0.928 57.156 58.100 -0.028 0.000 1.205 95 Y CB 0.667 39.101 38.460 -0.043 0.000 1.121 95 Y HN 0.105 8.531 8.280 0.244 0.000 0.507 96 M N 6.157 125.813 119.600 0.094 0.000 2.760 96 M HA -0.002 nan 4.480 nan 0.000 0.314 96 M C -1.569 174.773 176.300 0.070 0.000 1.582 96 M CA 1.002 56.340 55.300 0.063 0.000 1.484 96 M CB -1.685 30.935 32.600 0.034 0.000 1.621 96 M HN 0.204 8.737 8.290 0.052 -0.212 0.470 97 V N 3.722 123.677 119.914 0.068 0.000 3.264 97 V HA 0.542 nan 4.120 nan 0.000 0.294 97 V C -3.041 173.075 176.094 0.037 0.000 1.429 97 V CA -1.111 61.219 62.300 0.050 0.000 1.053 97 V CB 4.782 36.632 31.823 0.045 0.000 1.128 97 V HN -0.053 8.173 8.190 0.071 0.007 0.452 98 Q N 1.510 121.330 119.800 0.033 0.000 2.290 98 Q HA 0.551 nan 4.340 nan 0.000 0.269 98 Q C -1.883 174.138 176.000 0.035 0.000 1.016 98 Q CA -1.094 54.728 55.803 0.032 0.000 0.754 98 Q CB 3.454 32.212 28.738 0.033 0.000 1.247 98 Q HN 0.573 8.768 8.270 0.036 0.096 0.451 99 L N 4.636 125.878 121.223 0.031 0.000 2.334 99 L HA 0.713 nan 4.340 nan 0.000 0.276 99 L C -2.116 174.787 176.870 0.054 0.000 1.014 99 L CA -1.190 53.672 54.840 0.036 0.000 0.815 99 L CB 3.000 45.064 42.059 0.008 0.000 1.268 99 L HN 0.263 8.509 8.230 0.026 0.000 0.428 100 L N 2.655 123.919 121.223 0.068 0.000 2.385 100 L HA 0.784 nan 4.340 nan 0.000 0.273 100 L C -2.498 174.431 176.870 0.098 0.000 0.990 100 L CA -1.081 53.810 54.840 0.086 0.000 0.821 100 L CB 3.392 45.497 42.059 0.076 0.000 1.279 100 L HN 0.186 8.458 8.230 0.069 0.000 0.412 101 V N 7.272 127.262 119.914 0.127 0.000 2.577 101 V HA 0.791 nan 4.120 nan 0.000 0.303 101 V C -2.420 173.792 176.094 0.196 0.000 1.042 101 V CA -2.379 59.998 62.300 0.127 0.000 0.872 101 V CB 3.980 35.842 31.823 0.066 0.000 0.998 101 V HN 0.771 9.056 8.190 0.159 0.000 0.423 102 G N 6.744 115.650 108.800 0.176 0.000 2.533 102 G HA2 0.906 nan 3.960 nan 0.000 0.304 102 G HA3 0.906 nan 3.960 nan 0.000 0.304 102 G C -2.706 172.314 174.900 0.200 0.000 1.263 102 G CA -1.684 43.534 45.100 0.197 0.000 0.964 102 G HN 0.546 8.929 8.290 0.155 0.000 0.479 103 G N -1.507 107.423 108.800 0.216 0.000 2.349 103 G HA2 0.602 nan 3.960 nan 0.000 0.294 103 G HA3 0.602 nan 3.960 nan 0.000 0.294 103 G C -3.472 171.547 174.900 0.197 0.000 1.380 103 G CA 0.498 45.725 45.100 0.212 0.000 0.811 103 G HN -0.290 8.134 8.290 0.224 0.000 0.519 104 I N -0.508 120.162 120.570 0.166 0.000 2.497 104 I HA 0.553 nan 4.170 nan 0.000 0.284 104 I C -2.305 173.843 176.117 0.052 0.000 1.060 104 I CA -2.236 59.110 61.300 0.078 0.000 1.071 104 I CB 1.838 39.828 38.000 -0.015 0.000 1.216 104 I HN -0.161 8.169 8.210 0.200 0.000 0.442 105 D N 7.528 128.000 120.400 0.120 0.000 2.825 105 D HA 0.015 nan 4.640 nan 0.000 0.249 105 D C 0.692 177.013 176.300 0.036 0.000 1.286 105 D CA 0.794 54.850 54.000 0.093 0.000 1.168 105 D CB -0.591 40.304 40.800 0.159 0.000 0.926 105 D HN 0.067 8.552 8.370 0.192 0.000 0.216 106 T N -1.349 113.255 114.554 0.084 0.000 3.035 106 T HA 0.039 nan 4.350 nan 0.000 0.268 106 T C -0.199 174.501 174.700 0.000 0.000 1.109 106 T CA 0.739 62.865 62.100 0.044 0.000 1.119 106 T CB -0.169 68.743 68.868 0.074 0.000 0.900 106 T HN 0.039 8.363 8.240 0.140 0.000 0.503 107 A N 0.389 123.188 122.820 -0.035 0.000 2.581 107 A HA 0.502 nan 4.320 nan 0.000 0.290 107 A C -3.578 173.770 177.584 -0.392 0.000 1.119 107 A CA -1.479 50.441 52.037 -0.195 0.000 0.670 107 A CB 0.816 19.685 19.000 -0.218 0.000 1.280 107 A HN -0.326 8.102 8.150 0.041 -0.254 0.425 108 P HA 0.675 nan 4.420 nan 0.000 0.276 108 P C -1.567 175.389 177.300 -0.575 0.000 1.252 108 P CA -0.307 62.612 63.100 -0.301 0.000 0.802 108 P CB 0.714 32.325 31.700 -0.148 0.000 1.035 109 H N -2.617 116.473 119.070 0.033 0.000 2.981 109 H HA 0.357 nan 4.556 nan 0.000 0.327 109 H C -1.956 173.374 175.328 0.003 0.000 1.342 109 H CA -0.719 55.323 56.048 -0.010 0.000 1.123 109 H CB 4.205 34.038 29.762 0.120 0.000 1.851 109 H HN 0.417 8.729 8.280 0.054 0.000 0.531 110 V N -0.617 119.306 119.914 0.015 0.000 2.781 110 V HA 0.376 nan 4.120 nan 0.000 0.289 110 V C -2.644 173.386 176.094 -0.107 0.000 1.275 110 V CA -0.008 62.322 62.300 0.050 0.000 0.936 110 V CB 2.280 34.111 31.823 0.013 0.000 1.074 110 V HN 0.471 8.518 8.190 -0.239 0.000 0.444 111 F N 7.929 127.900 119.950 0.035 0.000 2.508 111 F HA 0.826 nan 4.527 nan 0.000 0.325 111 F C -1.742 174.064 175.800 0.010 0.000 1.090 111 F CA -2.698 55.309 58.000 0.012 0.000 0.945 111 F CB 3.963 42.960 39.000 -0.005 0.000 1.156 111 F HN 1.107 9.679 8.300 0.453 0.000 0.463 112 S N 1.393 117.202 115.700 0.182 0.000 2.429 112 S HA 0.706 nan 4.470 nan 0.000 0.302 112 S C -1.368 173.292 174.600 0.099 0.000 1.115 112 S CA -1.677 56.588 58.200 0.109 0.000 1.095 112 S CB 0.656 63.896 63.200 0.068 0.000 0.987 112 S HN 0.744 9.157 8.310 0.171 0.000 0.474 113 I N 7.396 128.007 120.570 0.068 0.000 2.433 113 I HA 0.657 nan 4.170 nan 0.000 0.292 113 I C -1.683 174.448 176.117 0.023 0.000 1.001 113 I CA -2.437 58.885 61.300 0.037 0.000 1.119 113 I CB 1.650 39.656 38.000 0.010 0.000 1.289 113 I HN 0.798 9.047 8.210 0.066 0.000 0.438 114 D N 5.511 125.920 120.400 0.015 0.000 2.385 114 D HA 0.400 nan 4.640 nan 0.000 0.254 114 D C 0.734 177.042 176.300 0.013 0.000 1.053 114 D CA -1.422 52.586 54.000 0.013 0.000 0.992 114 D CB 1.314 42.118 40.800 0.007 0.000 1.145 114 D HN 0.296 8.675 8.370 0.014 0.000 0.523 115 A N -1.777 121.055 122.820 0.021 0.000 2.186 115 A HA -0.201 nan 4.320 nan 0.000 0.219 115 A C 0.563 178.161 177.584 0.022 0.000 1.159 115 A CA 2.572 54.630 52.037 0.035 0.000 0.680 115 A CB -0.713 18.311 19.000 0.041 0.000 0.787 115 A HN 0.543 8.706 8.150 0.020 0.000 0.467 116 A N -5.414 117.406 122.820 -0.000 0.000 2.423 116 A HA 0.206 nan 4.320 nan 0.000 0.246 116 A C 0.328 177.897 177.584 -0.026 0.000 1.278 116 A CA -0.914 51.108 52.037 -0.025 0.000 0.903 116 A CB 0.191 19.168 19.000 -0.038 0.000 0.997 116 A HN -0.329 8.022 8.150 0.000 -0.201 0.510 117 G N -1.113 107.679 108.800 -0.012 0.000 2.148 117 G HA2 -0.289 nan 3.960 nan 0.000 0.254 117 G HA3 -0.289 nan 3.960 nan 0.000 0.254 117 G C -0.342 174.549 174.900 -0.016 0.000 0.981 117 G CA 0.048 45.137 45.100 -0.018 0.000 0.670 117 G HN 0.079 8.204 8.290 -0.003 0.163 0.528 118 G N -0.911 107.884 108.800 -0.008 0.000 2.364 118 G HA2 0.029 nan 3.960 nan 0.000 0.267 118 G HA3 0.029 nan 3.960 nan 0.000 0.267 118 G C -2.491 172.418 174.900 0.015 0.000 1.233 118 G CA -0.227 44.873 45.100 -0.000 0.000 0.885 118 G HN -0.222 8.413 8.290 -0.008 -0.349 0.490 119 S N 3.490 119.208 115.700 0.029 0.000 2.561 119 S HA 0.728 nan 4.470 nan 0.000 0.303 119 S C -1.245 173.430 174.600 0.125 0.000 1.110 119 S CA -1.573 56.671 58.200 0.072 0.000 1.034 119 S CB 1.641 64.861 63.200 0.033 0.000 1.010 119 S HN 0.021 8.344 8.310 0.023 0.000 0.482 120 V N 6.707 126.715 119.914 0.156 0.000 2.808 120 V HA 0.409 nan 4.120 nan 0.000 0.308 120 V C -2.740 173.387 176.094 0.055 0.000 1.099 120 V CA -1.064 61.300 62.300 0.107 0.000 0.920 120 V CB 4.447 36.288 31.823 0.031 0.000 1.014 120 V HN 0.504 8.790 8.190 0.160 0.000 0.425 121 E N 6.214 126.346 120.200 -0.113 0.000 2.231 121 E HA 0.459 nan 4.350 nan 0.000 0.277 121 E C -1.400 175.054 176.600 -0.243 0.000 0.999 121 E CA -0.589 55.541 56.400 -0.449 0.000 0.827 121 E CB 1.705 30.898 29.700 -0.845 0.000 1.101 121 E HN 0.272 8.599 8.360 -0.054 0.000 0.393 122 D N 4.689 124.950 120.400 -0.233 0.000 2.732 122 D HA 0.217 nan 4.640 nan 0.000 0.292 122 D C -0.210 176.001 176.300 -0.148 0.000 1.135 122 D CA -1.490 52.406 54.000 -0.173 0.000 1.071 122 D CB 2.917 43.602 40.800 -0.191 0.000 1.457 122 D HN -0.151 8.049 8.370 -0.283 0.000 0.547 123 I N -5.110 115.389 120.570 -0.118 0.000 3.603 123 I HA 0.100 nan 4.170 nan 0.000 0.297 123 I C -2.020 174.090 176.117 -0.011 0.000 1.269 123 I CA 0.858 62.141 61.300 -0.028 0.000 1.361 123 I CB 0.422 38.471 38.000 0.082 0.000 1.063 123 I HN 0.134 8.246 8.210 -0.163 0.000 0.448 124 Y N -5.967 114.190 120.300 -0.239 0.000 2.687 124 Y HA 0.513 nan 4.550 nan 0.000 0.338 124 Y C -2.905 172.875 175.900 -0.200 0.000 1.189 124 Y CA -2.022 55.905 58.100 -0.289 0.000 1.097 124 Y CB 2.312 40.452 38.460 -0.533 0.000 1.342 124 Y HN -1.036 7.032 8.280 -0.290 0.039 0.461 125 A N -0.149 122.598 122.820 -0.122 0.000 2.590 125 A HA 0.257 nan 4.320 nan 0.000 0.296 125 A C -2.814 174.704 177.584 -0.110 0.000 1.050 125 A CA 0.398 52.350 52.037 -0.141 0.000 0.697 125 A CB 3.400 22.395 19.000 -0.008 0.000 1.277 125 A HN 0.490 8.627 8.150 -0.022 0.000 0.411 126 S N -0.574 115.048 115.700 -0.130 0.000 2.704 126 S HA 0.808 nan 4.470 nan 0.000 0.305 126 S C -0.905 173.787 174.600 0.154 0.000 1.107 126 S CA -2.296 55.890 58.200 -0.024 0.000 0.993 126 S CB 1.921 65.036 63.200 -0.142 0.000 1.110 126 S HN 0.056 8.357 8.310 -0.015 0.000 0.534 127 T N 3.067 117.679 114.554 0.097 0.000 2.923 127 T HA 0.471 nan 4.350 nan 0.000 0.311 127 T C -1.950 172.787 174.700 0.063 0.000 1.183 127 T CA -0.202 61.950 62.100 0.087 0.000 1.020 127 T CB 2.954 71.862 68.868 0.067 0.000 1.165 127 T HN 0.485 8.762 8.240 0.061 0.000 0.482 128 G N 5.790 114.620 108.800 0.050 0.000 2.462 128 G HA2 -0.239 nan 3.960 nan 0.000 0.685 128 G HA3 -0.239 nan 3.960 nan 0.000 0.685 128 G C -0.331 174.580 174.900 0.020 0.000 1.295 128 G CA 0.105 45.227 45.100 0.036 0.000 0.941 128 G HN -0.376 8.105 8.290 0.047 -0.163 0.554 129 S N 3.206 118.918 115.700 0.020 0.000 2.387 129 S HA -0.235 nan 4.470 nan 0.000 0.230 129 S C 1.262 175.851 174.600 -0.018 0.000 1.035 129 S CA 2.635 60.840 58.200 0.008 0.000 1.014 129 S CB -0.093 63.127 63.200 0.033 0.000 0.836 129 S HN 0.267 8.594 8.310 0.029 0.000 0.466 130 G N -1.385 107.430 108.800 0.025 0.000 3.284 130 G HA2 0.295 nan 3.960 nan 0.000 0.236 130 G HA3 0.295 nan 3.960 nan 0.000 0.236 130 G C 0.677 175.559 174.900 -0.030 0.000 1.158 130 G CA -0.676 44.446 45.100 0.036 0.000 0.774 130 G HN -0.718 7.579 8.290 0.048 0.021 0.545 131 S N 3.141 118.833 115.700 -0.013 0.000 2.381 131 S HA -0.305 nan 4.470 nan 0.000 0.230 131 S C -0.734 173.951 174.600 0.140 0.000 1.052 131 S CA 5.716 63.975 58.200 0.098 0.000 1.068 131 S CB -2.075 61.204 63.200 0.132 0.000 0.918 131 S HN -0.287 7.845 8.310 -0.013 0.170 0.448 132 P HA -0.199 nan 4.420 nan 0.000 0.214 132 P C 1.566 178.897 177.300 0.052 0.000 1.163 132 P CA 2.924 65.957 63.100 -0.111 0.000 0.889 132 P CB -0.216 31.235 31.700 -0.415 0.000 0.790 133 F N -4.054 115.960 119.950 0.107 0.000 2.065 133 F HA -0.376 nan 4.527 nan 0.000 0.298 133 F C 2.326 178.174 175.800 0.081 0.000 1.112 133 F CA 2.284 60.332 58.000 0.079 0.000 1.212 133 F CB -1.626 37.406 39.000 0.054 0.000 0.975 133 F HN -0.672 7.243 8.300 -0.641 0.000 0.476 134 V N -1.056 119.008 119.914 0.250 0.000 2.427 134 V HA -0.437 nan 4.120 nan 0.000 0.248 134 V C 1.199 177.344 176.094 0.085 0.000 1.051 134 V CA 3.810 66.180 62.300 0.117 0.000 1.048 134 V CB -0.761 31.082 31.823 0.034 0.000 0.666 134 V HN -0.632 7.707 8.190 0.249 0.000 0.456 135 Y N -0.332 120.031 120.300 0.105 0.000 2.315 135 Y HA -0.386 nan 4.550 nan 0.000 0.288 135 Y C 2.243 178.218 175.900 0.126 0.000 1.154 135 Y CA 4.381 62.554 58.100 0.122 0.000 1.229 135 Y CB -0.751 37.745 38.460 0.059 0.000 0.980 135 Y HN 0.489 8.880 8.280 0.280 0.057 0.540 136 G N -0.637 108.313 108.800 0.249 0.000 2.524 136 G HA2 -0.470 nan 3.960 nan 0.000 0.215 136 G HA3 -0.470 nan 3.960 nan 0.000 0.215 136 G C 0.834 175.815 174.900 0.137 0.000 1.239 136 G CA 1.930 47.144 45.100 0.190 0.000 0.798 136 G HN 0.078 8.394 8.290 0.263 0.131 0.557 137 V N 0.517 120.495 119.914 0.107 0.000 2.407 137 V HA -0.291 nan 4.120 nan 0.000 0.248 137 V C 1.604 177.719 176.094 0.035 0.000 1.055 137 V CA 2.709 65.045 62.300 0.060 0.000 1.049 137 V CB -0.661 31.186 31.823 0.041 0.000 0.662 137 V HN -0.613 7.654 8.190 0.129 0.000 0.455 138 L N 0.681 121.915 121.223 0.018 0.000 1.994 138 L HA -0.355 nan 4.340 nan 0.000 0.208 138 L C 1.943 178.819 176.870 0.009 0.000 1.071 138 L CA 3.331 58.123 54.840 -0.079 0.000 0.745 138 L CB -0.976 40.968 42.059 -0.191 0.000 0.892 138 L HN 0.337 8.579 8.230 0.038 0.012 0.431 139 E N -1.294 118.999 120.200 0.156 0.000 2.267 139 E HA -0.330 nan 4.350 nan 0.000 0.197 139 E C 1.844 178.523 176.600 0.132 0.000 0.998 139 E CA 2.637 59.169 56.400 0.220 0.000 0.830 139 E CB -0.479 29.366 29.700 0.242 0.000 0.751 139 E HN -0.266 8.207 8.360 0.189 0.000 0.491 140 S N -1.914 113.839 115.700 0.088 0.000 2.421 140 S HA -0.032 nan 4.470 nan 0.000 0.224 140 S C 1.172 175.787 174.600 0.026 0.000 1.035 140 S CA 2.078 60.312 58.200 0.056 0.000 0.953 140 S CB 0.833 64.062 63.200 0.048 0.000 0.810 140 S HN -0.543 7.663 8.310 0.089 0.156 0.497 141 Q N -2.239 117.569 119.800 0.012 0.000 2.118 141 Q HA 0.115 nan 4.340 nan 0.000 0.219 141 Q C -1.056 174.910 176.000 -0.057 0.000 0.794 141 Q CA -0.645 55.144 55.803 -0.022 0.000 1.035 141 Q CB 2.434 31.159 28.738 -0.023 0.000 1.177 141 Q HN -0.121 7.979 8.270 0.019 0.182 0.478 142 Y N 1.854 122.060 120.300 -0.157 0.000 2.335 142 Y HA -0.115 nan 4.550 nan 0.000 0.331 142 Y C -1.523 174.293 175.900 -0.140 0.000 1.094 142 Y CA 0.317 58.280 58.100 -0.229 0.000 1.253 142 Y CB 0.741 38.899 38.460 -0.504 0.000 1.203 142 Y HN -0.252 8.057 8.280 0.047 0.000 0.508 143 S N 7.602 122.572 115.700 -1.215 0.000 2.619 143 S HA 0.310 nan 4.470 nan 0.000 0.280 143 S C 0.310 174.352 174.600 -0.929 0.000 1.150 143 S CA -2.247 55.442 58.200 -0.853 0.000 0.978 143 S CB 1.718 64.687 63.200 -0.385 0.000 1.041 143 S HN -0.151 7.484 8.310 -1.126 0.000 0.485 144 E N 6.927 126.756 120.200 -0.617 0.000 2.401 144 E HA -0.275 nan 4.350 nan 0.000 0.199 144 E C 0.894 177.403 176.600 -0.152 0.000 1.023 144 E CA 2.171 58.431 56.400 -0.234 0.000 0.859 144 E CB -0.795 28.900 29.700 -0.008 0.000 0.780 144 E HN 0.705 8.764 8.360 -0.502 0.000 0.523 145 K N -1.504 118.789 120.400 -0.178 0.000 2.504 145 K HA -0.074 nan 4.320 nan 0.000 0.199 145 K C -0.031 176.503 176.600 -0.110 0.000 1.028 145 K CA -0.518 55.702 56.287 -0.113 0.000 1.164 145 K CB -0.459 31.983 32.500 -0.097 0.000 0.877 145 K HN -0.804 7.241 8.250 -0.236 0.064 0.508 146 M N -0.830 118.688 119.600 -0.136 0.000 2.247 146 M HA 0.097 nan 4.480 nan 0.000 0.326 146 M C 0.122 176.385 176.300 -0.061 0.000 1.134 146 M CA 0.156 55.394 55.300 -0.104 0.000 1.136 146 M CB 1.104 33.629 32.600 -0.124 0.000 1.454 146 M HN -0.683 7.404 8.290 -0.180 0.095 0.467 147 T N -2.578 111.946 114.554 -0.050 0.000 2.922 147 T HA 0.291 nan 4.350 nan 0.000 0.285 147 T C 0.970 175.653 174.700 -0.029 0.000 1.005 147 T CA -1.522 60.557 62.100 -0.036 0.000 1.061 147 T CB 2.011 70.859 68.868 -0.033 0.000 1.007 147 T HN -0.082 8.402 8.240 -0.055 -0.276 0.502 148 V N 2.039 121.939 119.914 -0.023 0.000 2.453 148 V HA -0.312 nan 4.120 nan 0.000 0.252 148 V C 0.738 176.818 176.094 -0.024 0.000 1.068 148 V CA 3.708 65.995 62.300 -0.021 0.000 1.070 148 V CB -0.228 31.582 31.823 -0.022 0.000 0.664 148 V HN 0.697 8.873 8.190 -0.023 0.000 0.461 149 D N -1.779 118.606 120.400 -0.025 0.000 2.162 149 D HA -0.204 nan 4.640 nan 0.000 0.203 149 D C 2.181 178.464 176.300 -0.027 0.000 0.967 149 D CA 3.925 57.909 54.000 -0.026 0.000 0.840 149 D CB -0.051 40.734 40.800 -0.024 0.000 0.972 149 D HN -0.544 7.781 8.370 -0.025 0.029 0.482 150 E N -0.008 120.173 120.200 -0.031 0.000 2.077 150 E HA -0.335 nan 4.350 nan 0.000 0.193 150 E C 2.303 178.885 176.600 -0.030 0.000 0.989 150 E CA 2.405 58.784 56.400 -0.035 0.000 0.800 150 E CB -0.062 29.610 29.700 -0.046 0.000 0.746 150 E HN 0.103 8.367 8.360 -0.032 0.077 0.452 151 G N -0.104 108.682 108.800 -0.024 0.000 2.545 151 G HA2 -0.388 nan 3.960 nan 0.000 0.217 151 G HA3 -0.388 nan 3.960 nan 0.000 0.217 151 G C 0.800 175.689 174.900 -0.018 0.000 1.218 151 G CA 2.142 47.236 45.100 -0.011 0.000 0.787 151 G HN 0.270 8.543 8.290 -0.026 0.001 0.571 152 V N 1.499 121.399 119.914 -0.023 0.000 2.428 152 V HA -0.474 nan 4.120 nan 0.000 0.255 152 V C 1.231 177.310 176.094 -0.026 0.000 1.080 152 V CA 3.288 65.572 62.300 -0.028 0.000 1.083 152 V CB -0.364 31.440 31.823 -0.032 0.000 0.665 152 V HN -0.008 8.168 8.190 -0.024 0.000 0.461 153 D N -0.233 120.153 120.400 -0.025 0.000 2.077 153 D HA -0.235 nan 4.640 nan 0.000 0.196 153 D C 1.871 178.157 176.300 -0.023 0.000 0.986 153 D CA 3.843 57.829 54.000 -0.023 0.000 0.829 153 D CB -0.383 40.402 40.800 -0.024 0.000 0.983 153 D HN -0.815 7.439 8.370 -0.025 0.101 0.453 154 L N 0.194 121.403 121.223 -0.024 0.000 2.010 154 L HA -0.455 nan 4.340 nan 0.000 0.219 154 L C 1.677 178.531 176.870 -0.026 0.000 1.077 154 L CA 3.447 58.273 54.840 -0.024 0.000 0.773 154 L CB -0.383 41.665 42.059 -0.019 0.000 0.892 154 L HN -0.107 8.108 8.230 -0.025 0.000 0.436 155 V N -0.869 119.029 119.914 -0.028 0.000 2.233 155 V HA -0.560 nan 4.120 nan 0.000 0.247 155 V C 1.997 178.078 176.094 -0.022 0.000 1.050 155 V CA 4.845 67.126 62.300 -0.031 0.000 1.010 155 V CB -0.750 31.054 31.823 -0.032 0.000 0.637 155 V HN -0.271 7.903 8.190 -0.025 0.001 0.444 156 I N -1.802 118.755 120.570 -0.021 0.000 2.151 156 I HA -0.696 nan 4.170 nan 0.000 0.243 156 I C 2.005 178.115 176.117 -0.012 0.000 1.080 156 I CA 4.243 65.533 61.300 -0.016 0.000 1.339 156 I CB -0.680 37.309 38.000 -0.018 0.000 1.039 156 I HN -0.441 7.756 8.210 -0.023 0.000 0.409 157 R N -1.342 119.150 120.500 -0.013 0.000 2.088 157 R HA -0.444 nan 4.340 nan 0.000 0.232 157 R C 2.146 178.444 176.300 -0.003 0.000 1.136 157 R CA 3.717 59.811 56.100 -0.010 0.000 0.926 157 R CB -0.451 29.842 30.300 -0.012 0.000 0.837 157 R HN 0.224 8.481 8.270 -0.017 0.002 0.429 158 A N -0.017 122.801 122.820 -0.004 0.000 1.881 158 A HA -0.322 nan 4.320 nan 0.000 0.219 158 A C 2.226 179.825 177.584 0.025 0.000 1.215 158 A CA 3.102 55.145 52.037 0.010 0.000 0.648 158 A CB -0.873 18.121 19.000 -0.011 0.000 0.832 158 A HN 0.220 8.363 8.150 -0.012 0.000 0.455 159 I N -2.883 117.695 120.570 0.013 0.000 2.208 159 I HA -0.631 nan 4.170 nan 0.000 0.245 159 I C 2.142 178.274 176.117 0.025 0.000 1.097 159 I CA 4.007 65.322 61.300 0.024 0.000 1.363 159 I CB -0.362 37.645 38.000 0.010 0.000 1.051 159 I HN 0.482 8.693 8.210 0.000 0.000 0.413 160 S N -0.107 115.598 115.700 0.009 0.000 2.399 160 S HA -0.359 nan 4.470 nan 0.000 0.231 160 S C 1.822 176.418 174.600 -0.007 0.000 1.022 160 S CA 4.026 62.226 58.200 0.000 0.000 0.983 160 S CB -0.563 62.632 63.200 -0.007 0.000 0.803 160 S HN 0.195 8.320 8.310 0.003 0.187 0.480 161 A N 0.757 123.576 122.820 -0.002 0.000 1.841 161 A HA -0.221 nan 4.320 nan 0.000 0.214 161 A C 2.089 179.648 177.584 -0.042 0.000 1.195 161 A CA 2.820 54.840 52.037 -0.028 0.000 0.611 161 A CB -0.867 18.131 19.000 -0.003 0.000 0.835 161 A HN 0.034 8.084 8.150 0.008 0.106 0.443 162 A N -1.419 121.443 122.820 0.069 0.000 1.948 162 A HA -0.387 nan 4.320 nan 0.000 0.220 162 A C 1.998 179.646 177.584 0.107 0.000 1.177 162 A CA 3.058 55.215 52.037 0.200 0.000 0.636 162 A CB -0.827 18.334 19.000 0.268 0.000 0.815 162 A HN -0.267 7.935 8.150 0.086 0.000 0.449 163 K N -3.867 116.562 120.400 0.050 0.000 2.152 163 K HA -0.324 nan 4.320 nan 0.000 0.206 163 K C 2.205 178.798 176.600 -0.011 0.000 1.048 163 K CA 2.843 59.147 56.287 0.029 0.000 0.933 163 K CB -0.373 32.136 32.500 0.016 0.000 0.721 163 K HN -0.274 7.993 8.250 0.044 0.009 0.447 164 Q N -2.588 117.174 119.800 -0.063 0.000 2.049 164 Q HA -0.125 nan 4.340 nan 0.000 0.198 164 Q C 1.828 177.732 176.000 -0.159 0.000 0.971 164 Q CA 2.169 57.910 55.803 -0.102 0.000 0.833 164 Q CB 0.277 28.942 28.738 -0.121 0.000 0.896 164 Q HN -0.126 7.968 8.270 -0.063 0.138 0.434 165 R N -3.487 116.816 120.500 -0.327 0.000 2.317 165 R HA 0.141 nan 4.340 nan 0.000 0.208 165 R C -0.758 175.503 176.300 -0.065 0.000 0.914 165 R CA -0.904 54.923 56.100 -0.455 0.000 1.060 165 R CB 0.396 29.905 30.300 -1.319 0.000 1.015 165 R HN -0.665 7.383 8.270 -0.371 0.000 0.498 166 D N -1.249 119.209 120.400 0.097 0.000 2.421 166 D HA 0.242 nan 4.640 nan 0.000 0.254 166 D C 0.138 176.510 176.300 0.119 0.000 1.238 166 D CA -1.287 52.852 54.000 0.233 0.000 0.919 166 D CB 1.329 42.350 40.800 0.368 0.000 1.152 166 D HN -0.554 7.779 8.370 0.024 0.052 0.552 167 S N 6.221 121.976 115.700 0.092 0.000 2.440 167 S HA -0.298 nan 4.470 nan 0.000 0.238 167 S C 1.422 176.059 174.600 0.062 0.000 1.010 167 S CA 2.620 60.858 58.200 0.064 0.000 0.972 167 S CB -0.058 63.176 63.200 0.057 0.000 0.774 167 S HN 0.607 8.979 8.310 0.104 0.000 0.501 168 A N 1.012 123.875 122.820 0.071 0.000 2.119 168 A HA -0.013 nan 4.320 nan 0.000 0.216 168 A C -0.354 177.262 177.584 0.054 0.000 1.152 168 A CA 0.978 53.050 52.037 0.058 0.000 0.708 168 A CB 0.127 19.161 19.000 0.057 0.000 0.805 168 A HN -0.488 7.931 8.150 0.089 -0.216 0.460 169 S N -3.525 112.214 115.700 0.065 0.000 2.593 169 S HA 0.375 nan 4.470 nan 0.000 0.297 169 S C -1.356 173.270 174.600 0.044 0.000 1.112 169 S CA -0.516 57.718 58.200 0.057 0.000 1.043 169 S CB 1.870 65.117 63.200 0.077 0.000 1.054 169 S HN -0.437 7.761 8.310 0.078 0.158 0.516 170 G N -0.577 108.242 108.800 0.032 0.000 2.320 170 G HA2 -0.049 nan 3.960 nan 0.000 0.296 170 G HA3 -0.049 nan 3.960 nan 0.000 0.296 170 G C -2.380 172.530 174.900 0.017 0.000 1.306 170 G CA 0.289 45.403 45.100 0.024 0.000 0.836 170 G HN 0.222 8.862 8.290 0.030 -0.332 0.517 171 G N -3.671 105.137 108.800 0.014 0.000 2.725 171 G HA2 -0.369 nan 3.960 nan 0.000 0.220 171 G HA3 -0.369 nan 3.960 nan 0.000 0.220 171 G C -1.525 173.378 174.900 0.004 0.000 1.357 171 G CA -0.308 44.798 45.100 0.010 0.000 0.866 171 G HN -0.143 8.155 8.290 0.014 0.000 0.548 172 M N -0.083 119.518 119.600 0.001 0.000 2.252 172 M HA -0.102 nan 4.480 nan 0.000 0.348 172 M C -0.649 175.645 176.300 -0.010 0.000 1.334 172 M CA 0.621 55.918 55.300 -0.005 0.000 1.071 172 M CB 0.770 33.366 32.600 -0.007 0.000 1.763 172 M HN 0.188 8.479 8.290 0.002 0.000 0.452 173 I N 5.342 125.906 120.570 -0.011 0.000 2.396 173 I HA 0.130 nan 4.170 nan 0.000 0.292 173 I C -1.345 174.759 176.117 -0.022 0.000 0.999 173 I CA -1.653 59.639 61.300 -0.015 0.000 1.310 173 I CB 1.571 39.565 38.000 -0.010 0.000 1.404 173 I HN -0.153 8.052 8.210 -0.009 0.000 0.496 174 D N 6.179 126.560 120.400 -0.030 0.000 2.671 174 D HA 0.283 nan 4.640 nan 0.000 0.232 174 D C -2.715 173.559 176.300 -0.043 0.000 1.114 174 D CA -1.527 52.451 54.000 -0.037 0.000 0.858 174 D CB 3.346 44.122 40.800 -0.040 0.000 1.544 174 D HN 0.337 8.688 8.370 -0.032 0.000 0.471 175 V N -1.084 118.800 119.914 -0.050 0.000 2.914 175 V HA 0.914 nan 4.120 nan 0.000 0.314 175 V C -2.310 173.725 176.094 -0.099 0.000 1.084 175 V CA -2.750 59.513 62.300 -0.062 0.000 0.963 175 V CB 3.769 35.560 31.823 -0.053 0.000 1.025 175 V HN 0.210 8.372 8.190 -0.048 0.000 0.432 176 A N 5.112 127.849 122.820 -0.139 0.000 2.398 176 A HA 0.919 nan 4.320 nan 0.000 0.301 176 A C -3.165 174.267 177.584 -0.253 0.000 1.041 176 A CA -1.609 50.256 52.037 -0.288 0.000 0.711 176 A CB 3.474 22.189 19.000 -0.475 0.000 1.240 176 A HN 0.767 8.856 8.150 -0.103 0.000 0.420 177 V N 3.743 123.504 119.914 -0.256 0.000 2.495 177 V HA 0.952 nan 4.120 nan 0.000 0.298 177 V C -2.448 173.546 176.094 -0.167 0.000 1.031 177 V CA -2.769 59.439 62.300 -0.154 0.000 0.871 177 V CB 3.192 34.959 31.823 -0.092 0.000 0.988 177 V HN 0.779 8.792 8.190 -0.294 0.000 0.432 178 I N 7.827 128.356 120.570 -0.069 0.000 2.418 178 I HA 0.798 nan 4.170 nan 0.000 0.287 178 I C -2.908 173.237 176.117 0.047 0.000 1.008 178 I CA -1.861 59.455 61.300 0.027 0.000 1.104 178 I CB 2.232 40.327 38.000 0.159 0.000 1.264 178 I HN 0.560 8.746 8.210 -0.041 0.000 0.438 179 T N 7.490 122.077 114.554 0.055 0.000 2.916 179 T HA 0.591 nan 4.350 nan 0.000 0.292 179 T C -0.224 174.467 174.700 -0.014 0.000 1.055 179 T CA -1.892 60.214 62.100 0.009 0.000 1.009 179 T CB 2.901 71.768 68.868 -0.002 0.000 1.118 179 T HN 0.088 8.379 8.240 0.086 0.000 0.497 180 R N 3.605 124.035 120.500 -0.116 0.000 2.120 180 R HA -0.250 nan 4.340 nan 0.000 0.234 180 R C 1.235 177.482 176.300 -0.089 0.000 1.123 180 R CA 2.734 58.679 56.100 -0.258 0.000 0.975 180 R CB -0.186 29.970 30.300 -0.240 0.000 0.866 180 R HN 0.653 8.865 8.270 -0.097 0.000 0.446 181 K N -0.415 119.972 120.400 -0.021 0.000 1.978 181 K HA -0.267 nan 4.320 nan 0.000 0.214 181 K C 0.881 177.526 176.600 0.075 0.000 1.049 181 K CA 2.329 58.630 56.287 0.022 0.000 0.939 181 K CB -0.489 32.017 32.500 0.009 0.000 0.721 181 K HN -0.701 7.509 8.250 -0.032 0.021 0.441 182 D N -4.359 116.090 120.400 0.082 0.000 2.367 182 D HA 0.025 nan 4.640 nan 0.000 0.207 182 D C 0.376 176.775 176.300 0.164 0.000 1.034 182 D CA 0.318 54.376 54.000 0.098 0.000 0.861 182 D CB 0.833 41.666 40.800 0.054 0.000 0.943 182 D HN -0.295 8.110 8.370 0.059 0.000 0.515 183 G N -0.805 108.151 108.800 0.260 0.000 2.615 183 G HA2 -0.387 nan 3.960 nan 0.000 0.218 183 G HA3 -0.387 nan 3.960 nan 0.000 0.218 183 G C -1.713 173.352 174.900 0.275 0.000 1.339 183 G CA -0.421 44.919 45.100 0.400 0.000 0.884 183 G HN -0.192 8.133 8.290 0.216 0.095 0.559 184 Y N 2.841 123.222 120.300 0.134 0.000 2.480 184 Y HA 0.113 nan 4.550 nan 0.000 0.341 184 Y C -1.073 174.858 175.900 0.051 0.000 1.031 184 Y CA 1.125 59.276 58.100 0.085 0.000 1.295 184 Y CB 0.219 38.714 38.460 0.058 0.000 1.162 184 Y HN -0.513 7.968 8.280 0.335 0.000 0.523 185 V N 9.039 128.782 119.914 -0.285 0.000 2.577 185 V HA 0.410 nan 4.120 nan 0.000 0.303 185 V C -2.904 172.986 176.094 -0.340 0.000 1.042 185 V CA -1.816 60.370 62.300 -0.190 0.000 0.872 185 V CB 4.227 36.009 31.823 -0.069 0.000 0.998 185 V HN 0.757 8.724 8.190 -0.371 0.000 0.423 186 Q N 6.608 126.284 119.800 -0.206 0.000 2.290 186 Q HA 0.410 nan 4.340 nan 0.000 0.259 186 Q C -0.638 175.312 176.000 -0.083 0.000 0.941 186 Q CA -1.318 54.386 55.803 -0.165 0.000 0.912 186 Q CB 1.519 30.235 28.738 -0.037 0.000 1.244 186 Q HN 0.290 8.516 8.270 -0.074 0.000 0.441 187 L N 8.827 130.000 121.223 -0.084 0.000 2.461 187 L HA 0.100 nan 4.340 nan 0.000 0.272 187 L C -1.645 175.205 176.870 -0.033 0.000 1.197 187 L CA -1.048 53.760 54.840 -0.052 0.000 0.836 187 L CB -0.348 41.680 42.059 -0.051 0.000 1.105 187 L HN -0.154 8.012 8.230 -0.105 0.000 0.477 188 P HA 0.044 nan 4.420 nan 0.000 0.267 188 P C 0.674 177.965 177.300 -0.015 0.000 1.209 188 P CA -0.347 62.745 63.100 -0.014 0.000 0.763 188 P CB 0.834 32.528 31.700 -0.011 0.000 0.816 189 T N 6.035 120.582 114.554 -0.011 0.000 2.624 189 T HA -0.461 nan 4.350 nan 0.000 0.266 189 T C 1.377 176.071 174.700 -0.010 0.000 1.050 189 T CA 4.727 66.821 62.100 -0.011 0.000 1.163 189 T CB -0.448 68.415 68.868 -0.007 0.000 0.861 189 T HN 0.578 8.813 8.240 -0.009 0.000 0.443 190 D N -1.069 119.327 120.400 -0.008 0.000 2.104 190 D HA -0.323 nan 4.640 nan 0.000 0.194 190 D C 2.011 178.305 176.300 -0.010 0.000 0.994 190 D CA 3.755 57.751 54.000 -0.008 0.000 0.830 190 D CB -0.870 39.927 40.800 -0.006 0.000 0.959 190 D HN 0.388 8.754 8.370 -0.007 0.000 0.452 191 Q N 0.181 119.974 119.800 -0.012 0.000 2.135 191 Q HA -0.341 nan 4.340 nan 0.000 0.204 191 Q C 2.381 178.372 176.000 -0.016 0.000 0.981 191 Q CA 2.868 58.663 55.803 -0.014 0.000 0.856 191 Q CB -0.119 28.610 28.738 -0.016 0.000 0.902 191 Q HN -0.579 7.611 8.270 -0.011 0.073 0.425 192 I N -0.589 119.970 120.570 -0.018 0.000 2.133 192 I HA -0.565 nan 4.170 nan 0.000 0.238 192 I C 1.570 177.678 176.117 -0.015 0.000 1.074 192 I CA 4.079 65.368 61.300 -0.019 0.000 1.342 192 I CB 0.068 38.055 38.000 -0.021 0.000 1.053 192 I HN -0.228 7.881 8.210 -0.017 0.090 0.404 193 E N -0.571 119.621 120.200 -0.012 0.000 2.160 193 E HA -0.488 nan 4.350 nan 0.000 0.195 193 E C 2.357 178.951 176.600 -0.010 0.000 0.991 193 E CA 3.129 59.523 56.400 -0.010 0.000 0.810 193 E CB -0.713 28.982 29.700 -0.008 0.000 0.742 193 E HN -0.171 8.182 8.360 -0.012 0.000 0.466 194 S N 1.651 117.344 115.700 -0.010 0.000 2.354 194 S HA -0.344 nan 4.470 nan 0.000 0.219 194 S C 2.012 176.606 174.600 -0.011 0.000 1.035 194 S CA 3.556 61.750 58.200 -0.010 0.000 1.037 194 S CB -0.286 62.907 63.200 -0.010 0.000 0.956 194 S HN 0.289 8.577 8.310 -0.011 0.016 0.428 195 R N 0.572 121.064 120.500 -0.013 0.000 2.133 195 R HA -0.356 nan 4.340 nan 0.000 0.247 195 R C 2.729 179.021 176.300 -0.014 0.000 1.151 195 R CA 3.304 59.395 56.100 -0.014 0.000 0.971 195 R CB -0.233 30.056 30.300 -0.017 0.000 0.866 195 R HN -0.596 7.666 8.270 -0.014 0.000 0.447 196 I N -0.267 120.295 120.570 -0.013 0.000 2.099 196 I HA -0.586 nan 4.170 nan 0.000 0.239 196 I C 1.352 177.462 176.117 -0.011 0.000 1.066 196 I CA 4.125 65.418 61.300 -0.012 0.000 1.324 196 I CB -0.411 37.583 38.000 -0.011 0.000 1.037 196 I HN 0.022 8.140 8.210 -0.013 0.084 0.401 197 R N -0.809 119.685 120.500 -0.010 0.000 2.097 197 R HA -0.439 nan 4.340 nan 0.000 0.236 197 R C 2.409 178.704 176.300 -0.010 0.000 1.135 197 R CA 3.692 59.787 56.100 -0.009 0.000 0.934 197 R CB -0.315 29.981 30.300 -0.008 0.000 0.846 197 R HN 0.085 8.349 8.270 -0.010 0.000 0.431 198 K N 0.437 120.831 120.400 -0.010 0.000 2.089 198 K HA -0.246 nan 4.320 nan 0.000 0.210 198 K C 1.840 178.433 176.600 -0.012 0.000 1.048 198 K CA 2.835 59.116 56.287 -0.011 0.000 0.926 198 K CB -0.264 32.229 32.500 -0.012 0.000 0.714 198 K HN -0.119 8.125 8.250 -0.010 0.000 0.448 199 L N -3.566 117.650 121.223 -0.012 0.000 2.552 199 L HA -0.071 nan 4.340 nan 0.000 0.227 199 L C 0.672 177.534 176.870 -0.012 0.000 1.146 199 L CA 0.517 55.349 54.840 -0.013 0.000 0.858 199 L CB 0.354 42.404 42.059 -0.014 0.000 0.969 199 L HN -0.036 7.994 8.230 -0.013 0.193 0.451 200 G N -2.670 106.123 108.800 -0.012 0.000 2.136 200 G HA2 -0.394 nan 3.960 nan 0.000 0.242 200 G HA3 -0.394 nan 3.960 nan 0.000 0.242 200 G C -0.360 174.533 174.900 -0.012 0.000 0.989 200 G CA 0.401 45.494 45.100 -0.011 0.000 0.682 200 G HN -0.147 7.948 8.290 -0.011 0.188 0.522 201 L N -0.832 120.383 121.223 -0.012 0.000 2.472 201 L HA 0.381 nan 4.340 nan 0.000 0.256 201 L C 0.347 177.210 176.870 -0.011 0.000 1.111 201 L CA -0.569 54.264 54.840 -0.013 0.000 0.800 201 L CB 1.076 43.128 42.059 -0.013 0.000 1.286 201 L HN -0.381 7.810 8.230 -0.012 0.032 0.479 202 I N -0.688 119.876 120.570 -0.011 0.000 2.865 202 I HA 0.270 nan 4.170 nan 0.000 0.302 202 I C -1.579 174.533 176.117 -0.007 0.000 1.140 202 I CA -0.881 60.413 61.300 -0.009 0.000 1.021 202 I CB 1.757 39.751 38.000 -0.011 0.000 1.233 202 I HN -0.225 7.978 8.210 -0.012 0.000 0.427 203 L N 0.000 121.220 121.223 -0.005 0.000 2.949 203 L HA 0.000 nan 4.340 nan 0.000 0.249 203 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 203 L CB 0.000 42.058 42.059 -0.001 0.000 0.961 203 L HN 0.000 8.227 8.230 -0.005 0.000 0.502