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 3ipm_1_L 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 0.000 174.723 174.700 0.038 0.000 1.109 1 T CA 0.000 62.125 62.100 0.042 0.000 1.349 1 T CB 0.000 68.898 68.868 0.050 0.000 0.612 2 T N 3.651 118.226 114.554 0.035 0.000 2.761 2 T HA 0.626 4.976 4.350 -0.000 0.000 0.296 2 T C 0.530 175.232 174.700 0.003 0.000 0.934 2 T CA 0.113 62.233 62.100 0.032 0.000 1.091 2 T CB 1.123 70.019 68.868 0.047 0.000 0.896 2 T HN 0.869 nan 8.240 nan 0.000 0.515 3 T N 0.034 114.583 114.554 -0.008 0.000 2.864 3 T HA 0.803 5.153 4.350 -0.000 0.000 0.299 3 T C -0.961 173.706 174.700 -0.055 0.000 1.166 3 T CA -0.800 61.283 62.100 -0.029 0.000 1.007 3 T CB 1.952 70.806 68.868 -0.022 0.000 1.219 3 T HN 0.531 nan 8.240 nan 0.000 0.506 4 V N -0.537 119.339 119.914 -0.065 0.000 3.242 4 V HA 0.908 5.028 4.120 -0.000 0.000 0.298 4 V C -1.068 174.987 176.094 -0.066 0.000 1.352 4 V CA 0.081 62.320 62.300 -0.101 0.000 1.052 4 V CB 2.087 33.825 31.823 -0.141 0.000 1.101 4 V HN 1.679 nan 8.190 nan 0.000 0.446 5 G N 4.500 113.259 108.800 -0.068 0.000 2.575 5 G HA2 0.608 4.568 3.960 -0.000 0.000 0.279 5 G HA3 0.608 4.568 3.960 -0.000 0.000 0.279 5 G C -1.103 173.776 174.900 -0.035 0.000 1.460 5 G CA -0.162 44.919 45.100 -0.031 0.000 1.214 5 G HN 1.296 nan 8.290 nan 0.000 0.582 6 I N 0.433 120.979 120.570 -0.039 0.000 2.525 6 I HA 0.847 5.017 4.170 -0.000 0.000 0.301 6 I C 0.365 176.464 176.117 -0.030 0.000 0.992 6 I CA -0.821 60.432 61.300 -0.078 0.000 1.162 6 I CB 2.245 40.202 38.000 -0.072 0.000 1.332 6 I HN 0.382 nan 8.210 nan 0.000 0.458 7 T N 3.381 117.910 114.554 -0.041 0.000 2.923 7 T HA 0.727 5.077 4.350 -0.000 0.000 0.281 7 T C -0.271 174.480 174.700 0.085 0.000 0.995 7 T CA -0.655 61.452 62.100 0.011 0.000 0.985 7 T CB 1.991 70.852 68.868 -0.011 0.000 1.114 7 T HN 0.587 nan 8.240 nan 0.000 0.548 8 L N -1.095 120.153 121.223 0.042 0.000 2.780 8 L HA 0.467 4.807 4.340 -0.000 0.000 0.265 8 L C -1.182 175.682 176.870 -0.010 0.000 1.003 8 L CA -0.756 54.105 54.840 0.034 0.000 1.056 8 L CB 1.555 43.632 42.059 0.030 0.000 1.605 8 L HN 0.768 nan 8.230 nan 0.000 0.354 9 K N 1.497 121.884 120.400 -0.023 0.000 2.284 9 K HA 0.194 4.514 4.320 -0.000 0.000 0.287 9 K C -0.659 175.919 176.600 -0.037 0.000 1.081 9 K CA -0.178 56.089 56.287 -0.034 0.000 0.910 9 K CB 0.242 32.721 32.500 -0.035 0.000 1.088 9 K HN 0.421 nan 8.250 nan 0.000 0.478 10 D N 0.803 121.173 120.400 -0.049 0.000 2.911 10 D HA -0.218 4.422 4.640 -0.000 0.000 0.227 10 D C -0.758 175.515 176.300 -0.045 0.000 1.164 10 D CA 1.398 55.366 54.000 -0.055 0.000 0.782 10 D CB -0.442 40.330 40.800 -0.047 0.000 1.094 10 D HN 0.696 nan 8.370 nan 0.000 0.425 11 A N -1.073 121.724 122.820 -0.037 0.000 2.612 11 A HA 0.706 5.026 4.320 -0.000 0.000 0.293 11 A C -1.018 176.557 177.584 -0.015 0.000 1.075 11 A CA -0.486 51.537 52.037 -0.023 0.000 0.680 11 A CB 2.253 21.243 19.000 -0.017 0.000 1.279 11 A HN 0.103 nan 8.150 nan 0.000 0.411 12 V N 1.692 121.600 119.914 -0.011 0.000 2.733 12 V HA 0.502 4.622 4.120 -0.000 0.000 0.306 12 V C -0.783 175.296 176.094 -0.026 0.000 1.084 12 V CA -0.199 62.099 62.300 -0.005 0.000 0.905 12 V CB 1.750 33.583 31.823 0.017 0.000 1.010 12 V HN 0.779 nan 8.190 nan 0.000 0.424 13 I N 4.448 125.005 120.570 -0.022 0.000 2.562 13 I HA 0.656 4.826 4.170 -0.000 0.000 0.301 13 I C -0.528 175.563 176.117 -0.042 0.000 1.003 13 I CA -0.676 60.598 61.300 -0.044 0.000 1.127 13 I CB 2.110 40.096 38.000 -0.023 0.000 1.304 13 I HN 0.450 nan 8.210 nan 0.000 0.446 14 M N 4.689 124.251 119.600 -0.064 0.000 2.206 14 M HA 0.570 5.050 4.480 -0.000 0.000 0.272 14 M C -1.225 175.043 176.300 -0.055 0.000 1.012 14 M CA -0.257 55.016 55.300 -0.046 0.000 0.986 14 M CB 2.340 34.923 32.600 -0.027 0.000 1.740 14 M HN 0.676 nan 8.290 nan 0.000 0.472 15 A N 2.019 124.811 122.820 -0.046 0.000 2.371 15 A HA 0.956 5.276 4.320 -0.000 0.000 0.311 15 A C -0.218 177.339 177.584 -0.045 0.000 1.068 15 A CA -0.524 51.486 52.037 -0.045 0.000 0.744 15 A CB 1.340 20.319 19.000 -0.036 0.000 1.239 15 A HN 0.783 nan 8.150 nan 0.000 0.435 16 T N -0.588 113.936 114.554 -0.049 0.000 2.718 16 T HA 0.860 5.210 4.350 -0.000 0.000 0.267 16 T C -0.156 174.523 174.700 -0.035 0.000 0.957 16 T CA -0.074 61.997 62.100 -0.048 0.000 1.025 16 T CB 1.261 70.082 68.868 -0.078 0.000 1.355 16 T HN 0.912 nan 8.240 nan 0.000 0.572 17 E N -0.504 119.679 120.200 -0.028 0.000 2.446 17 E HA 0.623 4.973 4.350 -0.000 0.000 0.267 17 E C -0.897 175.694 176.600 -0.014 0.000 0.955 17 E CA -1.234 55.156 56.400 -0.017 0.000 0.842 17 E CB 0.945 30.640 29.700 -0.008 0.000 1.504 17 E HN 0.897 nan 8.360 nan 0.000 0.438 18 R N 0.305 120.806 120.500 0.001 0.000 2.754 18 R HA 0.465 4.805 4.340 -0.000 0.000 0.255 18 R C -1.033 175.289 176.300 0.036 0.000 1.723 18 R CA -0.687 55.422 56.100 0.016 0.000 1.596 18 R CB 0.640 30.948 30.300 0.013 0.000 1.424 18 R HN 0.541 nan 8.270 nan 0.000 0.662 19 R N 1.826 122.348 120.500 0.037 0.000 2.621 19 R HA 0.480 4.820 4.340 -0.000 0.000 0.292 19 R C -1.396 174.936 176.300 0.054 0.000 0.969 19 R CA -0.676 55.449 56.100 0.041 0.000 0.887 19 R CB 2.346 32.656 30.300 0.016 0.000 1.180 19 R HN 0.240 nan 8.270 nan 0.000 0.450 20 V N 3.629 123.581 119.914 0.063 0.000 2.357 20 V HA 0.377 4.497 4.120 -0.000 0.000 0.284 20 V C 0.054 176.160 176.094 0.019 0.000 1.018 20 V CA -0.663 61.674 62.300 0.061 0.000 0.841 20 V CB 1.311 33.200 31.823 0.111 0.000 0.991 20 V HN 0.857 nan 8.190 nan 0.000 0.437 21 T N 4.865 119.441 114.554 0.037 0.000 2.910 21 T HA 0.734 5.084 4.350 -0.000 0.000 0.279 21 T C -0.020 174.728 174.700 0.079 0.000 0.989 21 T CA -0.646 61.483 62.100 0.049 0.000 0.968 21 T CB 1.225 70.119 68.868 0.044 0.000 1.135 21 T HN 0.593 nan 8.240 nan 0.000 0.562 22 M N 1.455 121.124 119.600 0.115 0.000 4.626 22 M HA 0.165 4.645 4.480 -0.000 0.000 0.540 22 M C -0.718 175.655 176.300 0.122 0.000 2.051 22 M CA -0.232 55.132 55.300 0.106 0.000 0.497 22 M CB 0.551 33.216 32.600 0.108 0.000 2.762 22 M HN 0.726 nan 8.290 nan 0.000 0.595 23 E N 0.327 120.578 120.200 0.085 0.000 2.917 23 E HA -0.183 4.167 4.350 -0.000 0.000 0.286 23 E C 0.014 176.667 176.600 0.088 0.000 1.372 23 E CA 1.526 57.971 56.400 0.075 0.000 1.598 23 E CB -0.620 29.118 29.700 0.064 0.000 1.937 23 E HN 0.705 nan 8.360 nan 0.000 0.554 24 N N 0.633 119.391 118.700 0.098 0.000 2.362 24 N HA 0.171 4.911 4.740 -0.000 0.000 0.211 24 N C -0.465 175.125 175.510 0.133 0.000 1.170 24 N CA 0.312 53.413 53.050 0.085 0.000 0.828 24 N CB -0.168 38.361 38.487 0.069 0.000 1.034 24 N HN 0.082 nan 8.380 nan 0.000 0.475 25 F N 0.566 120.507 119.950 -0.015 0.000 2.532 25 F HA 0.530 5.057 4.527 -0.000 0.000 0.321 25 F C -0.804 174.975 175.800 -0.034 0.000 1.089 25 F CA -1.069 56.917 58.000 -0.024 0.000 0.926 25 F CB 1.528 40.511 39.000 -0.029 0.000 1.168 25 F HN -0.201 nan 8.300 nan 0.000 0.459 26 I N 7.500 127.665 120.570 -0.676 0.000 2.437 26 I HA 0.126 4.296 4.170 -0.000 0.000 0.279 26 I C 0.603 176.409 176.117 -0.518 0.000 1.028 26 I CA -0.483 60.577 61.300 -0.400 0.000 1.142 26 I CB 1.679 39.508 38.000 -0.285 0.000 1.266 26 I HN 0.716 nan 8.210 nan 0.000 0.461 27 M N 3.821 123.303 119.600 -0.195 0.000 2.077 27 M HA -0.038 4.442 4.480 -0.000 0.000 0.261 27 M C 0.451 176.485 176.300 -0.443 0.000 1.070 27 M CA 1.782 56.924 55.300 -0.263 0.000 1.125 27 M CB -0.466 31.863 32.600 -0.452 0.000 1.339 27 M HN 0.468 nan 8.290 nan 0.000 0.409 28 H N -0.553 118.532 119.070 0.026 0.000 2.667 28 H HA 0.318 4.874 4.556 0.000 0.000 0.353 28 H C -0.074 175.250 175.328 -0.007 0.000 1.072 28 H CA -0.394 55.662 56.048 0.013 0.000 1.214 28 H CB 1.036 30.820 29.762 0.038 0.000 1.600 28 H HN 0.049 nan 8.280 nan 0.000 0.527 29 K N 1.231 121.688 120.400 0.095 0.000 2.458 29 K HA 0.076 4.396 4.320 -0.000 0.000 0.194 29 K C 0.172 176.803 176.600 0.051 0.000 1.024 29 K CA 0.166 56.476 56.287 0.038 0.000 1.108 29 K CB 0.510 33.014 32.500 0.007 0.000 0.846 29 K HN 0.342 nan 8.250 nan 0.000 0.518 30 N N 0.271 119.022 118.700 0.085 0.000 2.747 30 N HA 0.121 4.861 4.740 -0.000 0.000 0.262 30 N C -1.315 174.234 175.510 0.064 0.000 1.261 30 N CA -0.032 53.053 53.050 0.058 0.000 0.809 30 N CB 1.498 40.006 38.487 0.035 0.000 1.450 30 N HN 0.148 nan 8.380 nan 0.000 0.560 31 G N 1.146 109.992 108.800 0.076 0.000 3.108 31 G HA2 0.553 4.513 3.960 -0.000 0.000 0.268 31 G HA3 0.553 4.513 3.960 -0.000 0.000 0.268 31 G C -1.050 173.899 174.900 0.081 0.000 1.361 31 G CA -0.271 44.881 45.100 0.087 0.000 1.047 31 G HN 0.256 nan 8.290 nan 0.000 0.540 32 K N -0.546 119.933 120.400 0.133 0.000 2.182 32 K HA 0.587 4.907 4.320 -0.000 0.000 0.262 32 K C 0.341 176.947 176.600 0.010 0.000 0.957 32 K CA -0.404 55.959 56.287 0.127 0.000 0.842 32 K CB 1.658 34.409 32.500 0.418 0.000 1.099 32 K HN 0.373 nan 8.250 nan 0.000 0.438 33 K N 1.924 122.134 120.400 -0.317 0.000 2.562 33 K HA 0.189 4.509 4.320 -0.000 0.000 0.218 33 K C -0.809 175.373 176.600 -0.697 0.000 1.374 33 K CA -0.191 55.865 56.287 -0.385 0.000 0.996 33 K CB 0.730 33.147 32.500 -0.139 0.000 1.127 33 K HN 0.287 nan 8.250 nan 0.000 0.603 34 L N 1.473 122.200 121.223 -0.827 0.000 2.343 34 L HA 0.527 4.867 4.340 -0.000 0.000 0.278 34 L C -1.607 174.894 176.870 -0.615 0.000 0.996 34 L CA -0.489 54.015 54.840 -0.561 0.000 0.831 34 L CB 0.653 42.598 42.059 -0.190 0.000 1.232 34 L HN -0.162 nan 8.230 nan 0.000 0.413 35 F N 2.061 122.086 119.950 0.125 0.000 2.577 35 F HA 0.502 5.029 4.527 -0.000 0.000 0.318 35 F C -0.052 175.765 175.800 0.029 0.000 1.065 35 F CA -0.721 57.316 58.000 0.062 0.000 0.929 35 F CB 1.625 40.638 39.000 0.021 0.000 1.237 35 F HN 0.433 nan 8.300 nan 0.000 0.468 36 Q N 3.081 122.833 119.800 -0.081 0.000 2.322 36 Q HA 0.382 4.722 4.340 -0.000 0.000 0.256 36 Q C 0.470 176.389 176.000 -0.135 0.000 0.960 36 Q CA -0.194 55.314 55.803 -0.492 0.000 0.934 36 Q CB 0.932 28.885 28.738 -1.308 0.000 1.200 36 Q HN 0.917 nan 8.270 nan 0.000 0.435 37 I N 0.054 120.628 120.570 0.006 0.000 3.883 37 I HA 0.438 4.608 4.170 -0.000 0.000 0.326 37 I C -0.430 175.690 176.117 0.004 0.000 1.283 37 I CA 0.061 61.376 61.300 0.024 0.000 1.161 37 I CB 0.505 38.551 38.000 0.077 0.000 1.012 37 I HN 0.444 nan 8.210 nan 0.000 0.421 38 D N -0.882 119.510 120.400 -0.013 0.000 2.783 38 D HA 0.113 4.753 4.640 -0.000 0.000 0.253 38 D C 0.678 176.949 176.300 -0.048 0.000 1.206 38 D CA -0.014 53.977 54.000 -0.015 0.000 0.740 38 D CB 1.327 42.156 40.800 0.048 0.000 1.313 38 D HN -0.067 nan 8.370 nan 0.000 0.427 39 T N 0.604 115.072 114.554 -0.143 0.000 2.701 39 T HA -0.238 4.112 4.350 -0.000 0.000 0.265 39 T C 0.733 175.183 174.700 -0.416 0.000 1.032 39 T CA 1.876 63.757 62.100 -0.365 0.000 1.158 39 T CB -0.398 68.113 68.868 -0.596 0.000 0.854 39 T HN 0.425 nan 8.240 nan 0.000 0.463 40 Y N 0.860 121.234 120.300 0.123 0.000 2.629 40 Y HA 0.428 4.978 4.550 -0.000 0.000 0.282 40 Y C 0.122 176.121 175.900 0.165 0.000 0.994 40 Y CA -0.945 57.242 58.100 0.144 0.000 1.126 40 Y CB 0.231 38.755 38.460 0.107 0.000 1.187 40 Y HN 0.007 nan 8.280 nan 0.000 0.600 41 T N -0.852 113.881 114.554 0.299 0.000 2.923 41 T HA 0.760 5.110 4.350 -0.000 0.000 0.311 41 T C 0.055 174.949 174.700 0.323 0.000 1.183 41 T CA -0.791 61.469 62.100 0.267 0.000 1.020 41 T CB 2.236 71.216 68.868 0.188 0.000 1.165 41 T HN 0.336 nan 8.240 nan 0.000 0.482 42 G N 0.735 109.722 108.800 0.311 0.000 2.798 42 G HA2 0.838 4.798 3.960 -0.000 0.000 0.286 42 G HA3 0.838 4.798 3.960 -0.000 0.000 0.286 42 G C -1.689 173.352 174.900 0.235 0.000 1.389 42 G CA -0.801 44.519 45.100 0.366 0.000 0.894 42 G HN 0.781 nan 8.290 nan 0.000 0.488 43 M N 0.820 120.554 119.600 0.223 0.000 2.414 43 M HA 0.460 4.940 4.480 -0.000 0.000 0.287 43 M C -1.324 175.050 176.300 0.123 0.000 1.181 43 M CA -0.601 54.803 55.300 0.173 0.000 0.933 43 M CB 2.458 35.174 32.600 0.193 0.000 1.732 43 M HN 0.725 nan 8.290 nan 0.000 0.486 44 T N 2.380 116.983 114.554 0.082 0.000 2.833 44 T HA 0.595 4.945 4.350 -0.000 0.000 0.297 44 T C -0.237 174.499 174.700 0.060 0.000 1.015 44 T CA -0.830 61.281 62.100 0.019 0.000 0.963 44 T CB 0.041 68.908 68.868 -0.002 0.000 0.955 44 T HN 0.529 nan 8.240 nan 0.000 0.449 45 I N 0.977 121.598 120.570 0.086 0.000 3.004 45 I HA 0.805 4.975 4.170 -0.000 0.000 0.287 45 I C 0.192 176.358 176.117 0.081 0.000 1.144 45 I CA -1.060 60.319 61.300 0.131 0.000 1.353 45 I CB -0.005 38.136 38.000 0.234 0.000 1.417 45 I HN 1.010 nan 8.210 nan 0.000 0.602 46 A N 2.274 125.146 122.820 0.087 0.000 2.498 46 A HA 0.658 4.978 4.320 -0.000 0.000 0.305 46 A C -0.124 177.503 177.584 0.073 0.000 1.031 46 A CA 0.040 52.118 52.037 0.069 0.000 0.998 46 A CB -0.004 19.028 19.000 0.053 0.000 1.429 46 A HN 2.162 nan 8.150 nan 0.000 0.387 47 G N 0.397 109.241 108.800 0.073 0.000 2.013 47 G HA2 0.425 4.385 3.960 -0.000 0.000 0.076 47 G HA3 0.425 4.385 3.960 -0.000 0.000 0.076 47 G C -0.923 174.020 174.900 0.072 0.000 1.053 47 G CA 0.037 45.178 45.100 0.069 0.000 1.230 47 G HN 2.066 nan 8.290 nan 0.000 0.431 48 L N 2.872 124.140 121.223 0.075 0.000 2.315 48 L HA 0.625 4.965 4.340 -0.000 0.000 0.283 48 L C 1.810 178.730 176.870 0.082 0.000 1.089 48 L CA 0.260 55.141 54.840 0.068 0.000 0.833 48 L CB 0.942 43.033 42.059 0.053 0.000 1.170 48 L HN 0.713 nan 8.230 nan 0.000 0.442 49 V N 5.829 125.792 119.914 0.082 0.000 2.227 49 V HA -0.309 3.811 4.120 -0.000 0.000 0.249 49 V C 2.275 178.421 176.094 0.087 0.000 1.046 49 V CA 2.332 64.691 62.300 0.097 0.000 1.015 49 V CB -2.008 29.874 31.823 0.098 0.000 0.648 49 V HN 1.007 nan 8.190 nan 0.000 0.460 50 G N 0.054 108.892 108.800 0.062 0.000 2.839 50 G HA2 -0.422 3.538 3.960 -0.000 0.000 0.221 50 G HA3 -0.422 3.538 3.960 -0.000 0.000 0.221 50 G C 1.036 175.966 174.900 0.050 0.000 1.271 50 G CA 1.849 46.974 45.100 0.043 0.000 0.789 50 G HN 0.602 nan 8.290 nan 0.000 0.659 51 D N 0.844 121.264 120.400 0.034 0.000 2.230 51 D HA -0.175 4.465 4.640 -0.000 0.000 0.189 51 D C 2.798 179.197 176.300 0.165 0.000 1.006 51 D CA 2.367 56.411 54.000 0.074 0.000 0.853 51 D CB -0.744 40.106 40.800 0.083 0.000 0.959 51 D HN 0.420 nan 8.370 nan 0.000 0.449 52 A N 0.617 123.528 122.820 0.152 0.000 1.894 52 A HA -0.391 3.929 4.320 -0.000 0.000 0.220 52 A C 2.096 179.763 177.584 0.138 0.000 1.237 52 A CA 2.790 54.922 52.037 0.158 0.000 0.660 52 A CB -1.045 18.053 19.000 0.163 0.000 0.835 52 A HN 0.406 nan 8.150 nan 0.000 0.461 53 Q N -0.665 119.199 119.800 0.107 0.000 2.061 53 Q HA -0.151 4.189 4.340 -0.000 0.000 0.204 53 Q C 2.151 178.172 176.000 0.034 0.000 0.984 53 Q CA 1.830 57.653 55.803 0.033 0.000 0.846 53 Q CB -0.683 28.068 28.738 0.021 0.000 0.902 53 Q HN 0.514 nan 8.270 nan 0.000 0.421 54 V N 1.677 121.639 119.914 0.080 0.000 2.380 54 V HA -0.271 3.849 4.120 -0.000 0.000 0.251 54 V C 2.308 178.510 176.094 0.179 0.000 1.063 54 V CA 1.613 63.991 62.300 0.130 0.000 1.055 54 V CB -0.686 31.200 31.823 0.104 0.000 0.657 54 V HN 0.302 nan 8.190 nan 0.000 0.455 55 L N -0.585 120.720 121.223 0.138 0.000 1.976 55 L HA -0.154 4.186 4.340 -0.000 0.000 0.209 55 L C 2.545 179.481 176.870 0.109 0.000 1.071 55 L CA 1.402 56.305 54.840 0.104 0.000 0.746 55 L CB -0.711 41.381 42.059 0.055 0.000 0.890 55 L HN 0.180 nan 8.230 nan 0.000 0.432 56 V N 0.051 120.004 119.914 0.065 0.000 2.250 56 V HA -0.399 3.721 4.120 -0.000 0.000 0.253 56 V C 2.661 178.751 176.094 -0.007 0.000 1.065 56 V CA 2.138 64.441 62.300 0.005 0.000 1.039 56 V CB -0.759 30.960 31.823 -0.173 0.000 0.647 56 V HN 0.438 nan 8.190 nan 0.000 0.446 57 R N -1.638 118.860 120.500 -0.003 0.000 2.070 57 R HA -0.180 4.160 4.340 -0.000 0.000 0.233 57 R C 2.319 178.650 176.300 0.051 0.000 1.137 57 R CA 2.016 58.117 56.100 0.002 0.000 0.945 57 R CB -0.602 29.704 30.300 0.010 0.000 0.845 57 R HN 0.500 nan 8.270 nan 0.000 0.430 58 Y N 0.454 120.745 120.300 -0.015 0.000 2.241 58 Y HA -0.260 4.290 4.550 -0.000 0.000 0.286 58 Y C 2.387 178.277 175.900 -0.016 0.000 1.166 58 Y CA 1.418 59.515 58.100 -0.005 0.000 1.203 58 Y CB 0.021 38.489 38.460 0.015 0.000 0.977 58 Y HN 0.043 nan 8.280 nan 0.000 0.529 59 M N -0.232 119.445 119.600 0.128 0.000 2.094 59 M HA -0.154 4.326 4.480 -0.000 0.000 0.256 59 M C 2.088 178.401 176.300 0.022 0.000 1.096 59 M CA 1.489 56.827 55.300 0.062 0.000 1.133 59 M CB -1.185 31.448 32.600 0.055 0.000 1.284 59 M HN 0.027 nan 8.290 nan 0.000 0.424 60 K N 0.198 120.602 120.400 0.006 0.000 2.184 60 K HA -0.243 4.077 4.320 -0.000 0.000 0.210 60 K C 1.909 178.495 176.600 -0.023 0.000 1.048 60 K CA 1.960 58.237 56.287 -0.017 0.000 0.931 60 K CB -0.469 32.002 32.500 -0.048 0.000 0.718 60 K HN 0.402 nan 8.250 nan 0.000 0.465 61 A N 1.082 123.881 122.820 -0.035 0.000 1.855 61 A HA -0.222 4.098 4.320 -0.000 0.000 0.215 61 A C 2.083 179.649 177.584 -0.029 0.000 1.191 61 A CA 1.733 53.740 52.037 -0.050 0.000 0.613 61 A CB -0.450 18.492 19.000 -0.096 0.000 0.829 61 A HN 0.387 nan 8.150 nan 0.000 0.442 62 E N -0.573 119.616 120.200 -0.018 0.000 2.106 62 E HA -0.130 4.220 4.350 -0.000 0.000 0.192 62 E C 1.894 178.519 176.600 0.041 0.000 0.984 62 E CA 0.825 57.227 56.400 0.004 0.000 0.806 62 E CB -0.077 29.624 29.700 0.003 0.000 0.750 62 E HN 0.397 nan 8.360 nan 0.000 0.458 63 L N 1.059 122.307 121.223 0.041 0.000 2.017 63 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 63 L C 2.458 179.388 176.870 0.100 0.000 1.073 63 L CA 1.882 56.772 54.840 0.082 0.000 0.745 63 L CB -1.398 40.696 42.059 0.058 0.000 0.894 63 L HN 0.339 nan 8.230 nan 0.000 0.432 64 E N 0.100 120.324 120.200 0.041 0.000 2.058 64 E HA -0.276 4.074 4.350 -0.000 0.000 0.194 64 E C 2.303 178.917 176.600 0.023 0.000 0.997 64 E CA 1.313 57.721 56.400 0.014 0.000 0.801 64 E CB -0.046 29.645 29.700 -0.014 0.000 0.746 64 E HN 0.238 nan 8.360 nan 0.000 0.450 65 L N 0.581 121.823 121.223 0.033 0.000 1.956 65 L HA -0.260 4.080 4.340 -0.000 0.000 0.216 65 L C 2.276 179.187 176.870 0.069 0.000 1.073 65 L CA 2.426 57.288 54.840 0.035 0.000 0.762 65 L CB -1.148 40.932 42.059 0.035 0.000 0.889 65 L HN 0.345 nan 8.230 nan 0.000 0.433 66 Y N 0.035 120.325 120.300 -0.017 0.000 2.014 66 Y HA -0.390 4.160 4.550 -0.000 0.000 0.272 66 Y C 2.912 178.809 175.900 -0.006 0.000 1.164 66 Y CA 2.342 60.437 58.100 -0.009 0.000 1.114 66 Y CB -0.391 38.066 38.460 -0.006 0.000 0.961 66 Y HN 0.224 nan 8.280 nan 0.000 0.489 67 R N 0.797 121.247 120.500 -0.082 0.000 2.134 67 R HA -0.223 4.117 4.340 -0.000 0.000 0.248 67 R C 2.110 178.317 176.300 -0.156 0.000 1.143 67 R CA 2.075 58.074 56.100 -0.168 0.000 0.957 67 R CB -1.083 29.197 30.300 -0.033 0.000 0.867 67 R HN 0.510 nan 8.270 nan 0.000 0.441 68 L N 1.199 122.369 121.223 -0.088 0.000 2.046 68 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 68 L C 2.507 179.327 176.870 -0.083 0.000 1.077 68 L CA 2.211 57.008 54.840 -0.072 0.000 0.747 68 L CB -0.990 41.043 42.059 -0.044 0.000 0.896 68 L HN 0.462 nan 8.230 nan 0.000 0.432 69 Q N -1.961 117.783 119.800 -0.093 0.000 2.339 69 Q HA -0.004 4.336 4.340 -0.000 0.000 0.205 69 Q C 1.706 177.629 176.000 -0.129 0.000 0.925 69 Q CA 0.164 55.917 55.803 -0.083 0.000 0.898 69 Q CB 0.026 28.740 28.738 -0.041 0.000 1.013 69 Q HN 0.249 nan 8.270 nan 0.000 0.504 70 R N 0.815 121.161 120.500 -0.258 0.000 2.290 70 R HA 0.224 4.564 4.340 -0.000 0.000 0.197 70 R C 0.198 176.335 176.300 -0.272 0.000 0.913 70 R CA 0.140 56.040 56.100 -0.333 0.000 1.040 70 R CB 0.141 29.999 30.300 -0.737 0.000 0.992 70 R HN 0.297 nan 8.270 nan 0.000 0.500 71 R N -0.062 120.304 120.500 -0.224 0.000 3.863 71 R HA -0.139 4.201 4.340 -0.000 0.000 0.313 71 R C -0.417 175.814 176.300 -0.116 0.000 1.202 71 R CA 1.064 57.083 56.100 -0.135 0.000 0.852 71 R CB -2.142 28.108 30.300 -0.084 0.000 1.292 71 R HN 0.193 nan 8.270 nan 0.000 0.519 72 V N -3.329 116.473 119.914 -0.186 0.000 2.817 72 V HA 0.434 4.554 4.120 -0.000 0.000 0.303 72 V C 0.055 176.128 176.094 -0.034 0.000 1.151 72 V CA -1.439 60.819 62.300 -0.071 0.000 0.929 72 V CB 2.090 33.895 31.823 -0.030 0.000 1.030 72 V HN 0.086 nan 8.190 nan 0.000 0.427 73 N N 2.681 121.453 118.700 0.119 0.000 2.237 73 N HA 0.298 5.038 4.740 -0.000 0.000 0.222 73 N C -0.196 175.529 175.510 0.358 0.000 1.311 73 N CA 0.205 53.383 53.050 0.214 0.000 0.880 73 N CB 0.243 38.904 38.487 0.289 0.000 1.106 73 N HN 0.969 nan 8.380 nan 0.000 0.435 74 M N 1.122 120.944 119.600 0.370 0.000 2.264 74 M HA 0.392 4.872 4.480 -0.000 0.000 0.352 74 M C -2.385 173.996 176.300 0.134 0.000 1.173 74 M CA -1.741 53.722 55.300 0.272 0.000 1.075 74 M CB 1.163 33.777 32.600 0.023 0.000 1.621 74 M HN 0.264 nan 8.290 nan 0.000 0.457 75 P HA -0.086 nan 4.420 nan 0.000 0.261 75 P C 0.610 177.918 177.300 0.014 0.000 1.173 75 P CA -0.070 63.067 63.100 0.061 0.000 0.760 75 P CB 0.243 31.952 31.700 0.014 0.000 0.783 76 I N 2.559 123.181 120.570 0.087 0.000 2.423 76 I HA -0.212 3.958 4.170 -0.000 0.000 0.254 76 I C 1.933 177.910 176.117 -0.234 0.000 1.151 76 I CA 1.726 63.061 61.300 0.058 0.000 1.421 76 I CB -0.890 37.296 38.000 0.310 0.000 1.079 76 I HN 0.578 nan 8.210 nan 0.000 0.431 77 E N 0.842 120.859 120.200 -0.304 0.000 2.051 77 E HA -0.121 4.229 4.350 -0.000 0.000 0.189 77 E C 2.317 178.639 176.600 -0.463 0.000 0.979 77 E CA 1.005 57.050 56.400 -0.593 0.000 0.803 77 E CB 0.101 29.645 29.700 -0.259 0.000 0.761 77 E HN 0.382 nan 8.360 nan 0.000 0.451 78 A N 0.623 123.287 122.820 -0.260 0.000 2.024 78 A HA -0.130 4.190 4.320 -0.000 0.000 0.220 78 A C 2.302 179.749 177.584 -0.227 0.000 1.164 78 A CA 1.237 53.145 52.037 -0.215 0.000 0.643 78 A CB -0.479 18.414 19.000 -0.178 0.000 0.806 78 A HN 0.223 nan 8.150 nan 0.000 0.451 79 V N -0.500 119.278 119.914 -0.227 0.000 2.358 79 V HA -0.190 3.930 4.120 -0.000 0.000 0.246 79 V C 2.997 178.959 176.094 -0.219 0.000 1.047 79 V CA 1.841 64.035 62.300 -0.176 0.000 1.035 79 V CB -1.061 30.701 31.823 -0.103 0.000 0.658 79 V HN 0.599 nan 8.190 nan 0.000 0.452 80 A N -0.564 122.023 122.820 -0.388 0.000 1.929 80 A HA -0.162 4.158 4.320 -0.000 0.000 0.216 80 A C 2.382 179.795 177.584 -0.286 0.000 1.176 80 A CA 2.177 53.970 52.037 -0.406 0.000 0.628 80 A CB -0.793 17.656 19.000 -0.918 0.000 0.816 80 A HN 0.473 nan 8.150 nan 0.000 0.444 81 T N 0.249 114.623 114.554 -0.299 0.000 2.777 81 T HA -0.116 4.234 4.350 -0.000 0.000 0.266 81 T C 1.850 176.465 174.700 -0.141 0.000 1.040 81 T CA 1.471 63.460 62.100 -0.185 0.000 1.141 81 T CB -0.363 68.405 68.868 -0.167 0.000 0.868 81 T HN 0.324 nan 8.240 nan 0.000 0.444 82 L N 1.249 122.384 121.223 -0.147 0.000 1.989 82 L HA 0.008 4.348 4.340 -0.000 0.000 0.211 82 L C 2.200 179.009 176.870 -0.102 0.000 1.071 82 L CA 1.641 56.413 54.840 -0.113 0.000 0.749 82 L CB -1.097 40.896 42.059 -0.110 0.000 0.890 82 L HN 0.251 nan 8.230 nan 0.000 0.431 83 L N -1.046 120.111 121.223 -0.109 0.000 2.012 83 L HA -0.274 4.066 4.340 -0.000 0.000 0.210 83 L C 2.742 179.541 176.870 -0.118 0.000 1.073 83 L CA 1.734 56.508 54.840 -0.110 0.000 0.748 83 L CB -0.459 41.544 42.059 -0.093 0.000 0.891 83 L HN 0.611 nan 8.230 nan 0.000 0.431 84 S N 0.323 115.961 115.700 -0.103 0.000 2.377 84 S HA -0.294 4.176 4.470 -0.000 0.000 0.224 84 S C 1.804 176.351 174.600 -0.088 0.000 1.042 84 S CA 2.114 60.264 58.200 -0.083 0.000 1.086 84 S CB -0.437 62.721 63.200 -0.070 0.000 0.995 84 S HN 0.531 nan 8.310 nan 0.000 0.428 85 N N 1.172 119.821 118.700 -0.084 0.000 2.060 85 N HA -0.135 4.605 4.740 -0.000 0.000 0.195 85 N C 1.947 177.406 175.510 -0.085 0.000 1.028 85 N CA 1.922 54.926 53.050 -0.075 0.000 0.861 85 N CB -0.609 37.839 38.487 -0.066 0.000 1.029 85 N HN 0.541 nan 8.380 nan 0.000 0.428 86 M N 0.522 120.061 119.600 -0.102 0.000 2.108 86 M HA -0.136 4.344 4.480 -0.000 0.000 0.261 86 M C 2.192 178.386 176.300 -0.177 0.000 1.066 86 M CA 1.322 56.547 55.300 -0.125 0.000 1.107 86 M CB -0.328 32.180 32.600 -0.152 0.000 1.356 86 M HN 0.093 nan 8.290 nan 0.000 0.406 87 L N -0.178 120.916 121.223 -0.214 0.000 2.093 87 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 87 L C 2.465 179.277 176.870 -0.098 0.000 1.085 87 L CA 0.918 55.623 54.840 -0.225 0.000 0.755 87 L CB -0.668 41.269 42.059 -0.203 0.000 0.904 87 L HN 0.454 nan 8.230 nan 0.000 0.435 88 N N 0.133 118.781 118.700 -0.086 0.000 2.300 88 N HA -0.167 4.573 4.740 -0.000 0.000 0.179 88 N C 1.687 177.144 175.510 -0.088 0.000 1.016 88 N CA 0.871 53.874 53.050 -0.078 0.000 0.876 88 N CB 0.101 38.542 38.487 -0.076 0.000 0.979 88 N HN 0.394 nan 8.380 nan 0.000 0.432 89 Q N 0.048 119.805 119.800 -0.071 0.000 2.449 89 Q HA -0.095 4.245 4.340 -0.000 0.000 0.214 89 Q C 0.496 176.468 176.000 -0.045 0.000 0.986 89 Q CA 0.987 56.755 55.803 -0.058 0.000 0.893 89 Q CB 0.132 28.848 28.738 -0.037 0.000 0.940 89 Q HN 0.385 nan 8.270 nan 0.000 0.477 90 V N -2.958 116.942 119.914 -0.023 0.000 2.886 90 V HA 0.157 4.277 4.120 -0.000 0.000 0.368 90 V C 0.619 176.736 176.094 0.039 0.000 1.313 90 V CA -0.569 61.743 62.300 0.020 0.000 1.491 90 V CB 0.309 32.190 31.823 0.096 0.000 1.345 90 V HN 0.155 nan 8.190 nan 0.000 0.646 91 K N -0.564 119.802 120.400 -0.057 0.000 2.362 91 K HA 0.022 4.342 4.320 -0.000 0.000 0.200 91 K C 1.262 177.953 176.600 0.152 0.000 1.046 91 K CA 1.482 57.765 56.287 -0.008 0.000 0.952 91 K CB -0.307 32.131 32.500 -0.103 0.000 0.753 91 K HN 0.664 nan 8.250 nan 0.000 0.466 92 Y N -0.029 120.288 120.300 0.029 0.000 2.517 92 Y HA 0.187 4.737 4.550 0.000 0.000 0.281 92 Y C 0.920 176.829 175.900 0.015 0.000 1.125 92 Y CA -0.525 57.586 58.100 0.018 0.000 1.283 92 Y CB 0.587 39.054 38.460 0.011 0.000 1.042 92 Y HN 0.037 nan 8.280 nan 0.000 0.547 93 M N 1.388 121.090 119.600 0.170 0.000 3.124 93 M HA 0.259 4.739 4.480 -0.000 0.000 0.298 93 M C -2.668 173.674 176.300 0.070 0.000 1.403 93 M CA -2.064 53.284 55.300 0.079 0.000 0.651 93 M CB -0.168 32.461 32.600 0.047 0.000 1.412 93 M HN -0.099 nan 8.290 nan 0.000 0.477 94 P HA 0.047 nan 4.420 nan 0.000 0.285 94 P C -1.107 176.301 177.300 0.180 0.000 1.282 94 P CA 0.231 63.458 63.100 0.211 0.000 0.778 94 P CB 0.541 32.337 31.700 0.160 0.000 1.222 95 Y N -1.077 119.222 120.300 -0.003 0.000 2.328 95 Y HA 0.233 4.783 4.550 -0.000 0.000 0.333 95 Y C 1.056 176.961 175.900 0.009 0.000 0.958 95 Y CA -0.929 57.167 58.100 -0.006 0.000 1.167 95 Y CB 1.132 39.580 38.460 -0.019 0.000 1.151 95 Y HN 0.052 nan 8.280 nan 0.000 0.470 96 M N 4.252 123.919 119.600 0.111 0.000 3.235 96 M HA 0.058 4.538 4.480 -0.000 0.000 0.184 96 M C 0.138 176.498 176.300 0.101 0.000 1.325 96 M CA 0.094 55.445 55.300 0.085 0.000 1.374 96 M CB -2.119 30.510 32.600 0.049 0.000 1.620 96 M HN 0.373 nan 8.290 nan 0.000 0.429 97 V N -1.189 118.806 119.914 0.134 0.000 3.234 97 V HA 0.775 4.895 4.120 -0.000 0.000 0.317 97 V C -0.521 175.622 176.094 0.083 0.000 1.147 97 V CA -0.812 61.557 62.300 0.115 0.000 1.037 97 V CB 2.424 34.330 31.823 0.139 0.000 1.148 97 V HN 0.490 nan 8.190 nan 0.000 0.455 98 Q N 1.329 121.173 119.800 0.073 0.000 2.605 98 Q HA 0.498 4.838 4.340 -0.000 0.000 0.228 98 Q C -2.143 173.895 176.000 0.063 0.000 0.805 98 Q CA -0.602 55.237 55.803 0.060 0.000 0.894 98 Q CB 1.347 30.119 28.738 0.057 0.000 1.469 98 Q HN 0.896 nan 8.270 nan 0.000 0.445 99 L N 0.973 122.232 121.223 0.059 0.000 2.313 99 L HA 0.762 5.102 4.340 -0.000 0.000 0.268 99 L C -0.884 176.032 176.870 0.077 0.000 1.010 99 L CA -0.957 53.925 54.840 0.070 0.000 0.814 99 L CB 0.844 42.946 42.059 0.072 0.000 1.304 99 L HN 0.459 nan 8.230 nan 0.000 0.441 100 L N 1.305 122.579 121.223 0.086 0.000 2.381 100 L HA 0.665 5.005 4.340 -0.000 0.000 0.274 100 L C -1.055 175.889 176.870 0.123 0.000 0.988 100 L CA -0.759 54.142 54.840 0.101 0.000 0.824 100 L CB 2.161 44.264 42.059 0.073 0.000 1.263 100 L HN 0.353 nan 8.230 nan 0.000 0.410 101 V N 2.379 122.390 119.914 0.162 0.000 2.313 101 V HA 0.660 4.780 4.120 -0.000 0.000 0.278 101 V C 0.456 176.685 176.094 0.225 0.000 1.017 101 V CA -0.395 62.004 62.300 0.166 0.000 0.823 101 V CB 1.224 33.114 31.823 0.111 0.000 1.010 101 V HN 0.858 nan 8.190 nan 0.000 0.443 102 G N 2.372 111.286 108.800 0.190 0.000 2.482 102 G HA2 0.876 4.836 3.960 -0.000 0.000 0.317 102 G HA3 0.876 4.836 3.960 -0.000 0.000 0.317 102 G C -0.282 174.733 174.900 0.193 0.000 1.241 102 G CA -0.222 44.992 45.100 0.190 0.000 0.967 102 G HN 1.151 nan 8.290 nan 0.000 0.482 103 G N -0.741 108.177 108.800 0.197 0.000 2.315 103 G HA2 0.457 4.417 3.960 -0.000 0.000 0.294 103 G HA3 0.457 4.417 3.960 -0.000 0.000 0.294 103 G C -1.793 173.204 174.900 0.162 0.000 1.300 103 G CA -0.799 44.417 45.100 0.194 0.000 0.843 103 G HN 0.780 nan 8.290 nan 0.000 0.527 104 I N 0.913 121.565 120.570 0.137 0.000 2.466 104 I HA 0.386 4.556 4.170 -0.000 0.000 0.289 104 I C 0.106 176.236 176.117 0.022 0.000 1.026 104 I CA -0.725 60.592 61.300 0.029 0.000 1.078 104 I CB 2.308 40.272 38.000 -0.061 0.000 1.249 104 I HN 0.807 nan 8.210 nan 0.000 0.429 105 D N 1.588 122.019 120.400 0.051 0.000 3.161 105 D HA -0.017 4.623 4.640 -0.000 0.000 0.287 105 D C 1.328 177.624 176.300 -0.007 0.000 1.343 105 D CA 0.767 54.803 54.000 0.060 0.000 1.070 105 D CB 0.104 41.002 40.800 0.164 0.000 1.188 105 D HN 0.510 nan 8.370 nan 0.000 0.409 106 T N -2.914 111.655 114.554 0.024 0.000 2.954 106 T HA 0.652 5.002 4.350 -0.000 0.000 0.252 106 T C 0.535 175.201 174.700 -0.057 0.000 0.983 106 T CA 0.135 62.233 62.100 -0.003 0.000 0.941 106 T CB 0.465 69.363 68.868 0.049 0.000 1.141 106 T HN 0.432 nan 8.240 nan 0.000 0.500 107 A N 1.972 124.712 122.820 -0.135 0.000 2.587 107 A HA 0.779 5.099 4.320 -0.000 0.000 0.293 107 A C -3.183 174.100 177.584 -0.501 0.000 1.087 107 A CA -1.945 49.922 52.037 -0.284 0.000 0.692 107 A CB 1.232 20.069 19.000 -0.272 0.000 1.291 107 A HN 0.079 nan 8.150 nan 0.000 0.407 108 P HA 0.304 nan 4.420 nan 0.000 0.281 108 P C -1.047 176.072 177.300 -0.301 0.000 1.286 108 P CA 0.563 63.516 63.100 -0.245 0.000 0.772 108 P CB 0.379 32.009 31.700 -0.116 0.000 0.862 109 H N 1.208 120.323 119.070 0.076 0.000 2.710 109 H HA 0.614 5.170 4.556 -0.000 0.000 0.361 109 H C -0.408 174.974 175.328 0.090 0.000 1.175 109 H CA -0.991 55.110 56.048 0.087 0.000 1.206 109 H CB 2.338 32.251 29.762 0.252 0.000 1.750 109 H HN 0.111 nan 8.280 nan 0.000 0.553 110 V N 2.555 122.554 119.914 0.142 0.000 2.653 110 V HA 0.193 4.313 4.120 -0.000 0.000 0.298 110 V C -1.290 174.762 176.094 -0.071 0.000 1.097 110 V CA -0.601 61.756 62.300 0.096 0.000 0.908 110 V CB 1.411 33.249 31.823 0.025 0.000 1.024 110 V HN 0.472 nan 8.190 nan 0.000 0.435 111 F N 2.137 122.123 119.950 0.060 0.000 2.495 111 F HA 0.683 5.210 4.527 -0.000 0.000 0.327 111 F C 0.510 176.332 175.800 0.037 0.000 1.103 111 F CA -0.516 57.507 58.000 0.039 0.000 0.949 111 F CB 2.321 41.333 39.000 0.019 0.000 1.142 111 F HN 0.388 nan 8.300 nan 0.000 0.457 112 S N 4.507 120.319 115.700 0.186 0.000 2.474 112 S HA 0.738 5.208 4.470 -0.000 0.000 0.321 112 S C -0.830 173.845 174.600 0.125 0.000 1.080 112 S CA -0.438 57.838 58.200 0.127 0.000 1.106 112 S CB -0.067 63.187 63.200 0.090 0.000 0.984 112 S HN 0.478 nan 8.310 nan 0.000 0.464 113 I N 4.272 124.902 120.570 0.099 0.000 2.474 113 I HA 0.429 4.599 4.170 -0.000 0.000 0.294 113 I C -0.507 175.634 176.117 0.040 0.000 1.005 113 I CA -0.975 60.363 61.300 0.063 0.000 1.113 113 I CB 1.998 40.020 38.000 0.037 0.000 1.289 113 I HN 0.590 nan 8.210 nan 0.000 0.436 114 D N 4.463 124.880 120.400 0.028 0.000 2.487 114 D HA 0.404 5.044 4.640 -0.000 0.000 0.262 114 D C 0.858 177.166 176.300 0.014 0.000 1.130 114 D CA -0.810 53.206 54.000 0.026 0.000 1.038 114 D CB 1.117 41.933 40.800 0.027 0.000 1.142 114 D HN 0.505 nan 8.370 nan 0.000 0.575 115 A N -0.410 122.428 122.820 0.031 0.000 2.186 115 A HA 0.095 4.415 4.320 -0.000 0.000 0.219 115 A C 1.926 179.529 177.584 0.031 0.000 1.159 115 A CA 1.837 53.901 52.037 0.044 0.000 0.680 115 A CB -1.117 17.928 19.000 0.074 0.000 0.787 115 A HN 0.639 nan 8.150 nan 0.000 0.467 116 A N -2.106 120.725 122.820 0.019 0.000 1.975 116 A HA 0.408 4.728 4.320 -0.000 0.000 0.215 116 A C 1.923 179.495 177.584 -0.021 0.000 1.170 116 A CA 1.459 53.500 52.037 0.008 0.000 0.656 116 A CB -0.453 18.555 19.000 0.014 0.000 0.821 116 A HN 1.745 nan 8.150 nan 0.000 0.449 117 G N -2.307 106.477 108.800 -0.025 0.000 2.192 117 G HA2 0.024 3.984 3.960 -0.000 0.000 0.193 117 G HA3 0.024 3.984 3.960 -0.000 0.000 0.193 117 G C 0.632 175.519 174.900 -0.021 0.000 0.999 117 G CA 0.063 45.137 45.100 -0.043 0.000 0.659 117 G HN 1.336 nan 8.290 nan 0.000 0.503 118 G N 1.051 109.850 108.800 -0.002 0.000 2.372 118 G HA2 0.568 4.528 3.960 -0.000 0.000 0.286 118 G HA3 0.568 4.528 3.960 -0.000 0.000 0.286 118 G C 0.404 175.329 174.900 0.042 0.000 1.153 118 G CA 0.978 46.087 45.100 0.016 0.000 0.985 118 G HN 1.500 nan 8.290 nan 0.000 0.429 119 S N 1.314 117.054 115.700 0.067 0.000 2.437 119 S HA 0.672 5.142 4.470 -0.000 0.000 0.305 119 S C -0.506 174.220 174.600 0.209 0.000 1.109 119 S CA -0.763 57.525 58.200 0.147 0.000 1.099 119 S CB 2.072 65.354 63.200 0.137 0.000 1.004 119 S HN 0.398 nan 8.310 nan 0.000 0.475 120 V N 3.225 123.245 119.914 0.177 0.000 2.540 120 V HA 0.470 4.590 4.120 -0.000 0.000 0.302 120 V C 0.047 176.085 176.094 -0.093 0.000 1.035 120 V CA -0.768 61.578 62.300 0.075 0.000 0.873 120 V CB 1.590 33.430 31.823 0.028 0.000 0.992 120 V HN 1.030 nan 8.190 nan 0.000 0.428 121 E N 3.009 122.992 120.200 -0.362 0.000 2.331 121 E HA 0.456 4.806 4.350 -0.000 0.000 0.272 121 E C -1.075 175.342 176.600 -0.305 0.000 1.036 121 E CA -0.154 55.795 56.400 -0.751 0.000 0.864 121 E CB 1.374 30.404 29.700 -1.115 0.000 1.035 121 E HN 0.792 nan 8.360 nan 0.000 0.408 122 D N 1.871 122.135 120.400 -0.227 0.000 2.812 122 D HA 0.271 4.911 4.640 -0.000 0.000 0.318 122 D C 0.674 176.938 176.300 -0.060 0.000 1.234 122 D CA -0.565 53.392 54.000 -0.072 0.000 0.989 122 D CB 0.866 41.684 40.800 0.028 0.000 1.442 122 D HN 0.448 nan 8.370 nan 0.000 0.537 123 I N -0.161 120.391 120.570 -0.029 0.000 2.235 123 I HA 0.023 4.193 4.170 -0.000 0.000 0.241 123 I C 0.095 176.098 176.117 -0.190 0.000 1.085 123 I CA 0.680 61.883 61.300 -0.161 0.000 1.378 123 I CB -0.168 37.621 38.000 -0.351 0.000 1.076 123 I HN 0.308 nan 8.210 nan 0.000 0.415 124 Y N 0.292 120.440 120.300 -0.254 0.000 2.609 124 Y HA 0.855 5.405 4.550 0.000 0.000 0.342 124 Y C -0.847 174.949 175.900 -0.173 0.000 1.058 124 Y CA -3.582 54.343 58.100 -0.293 0.000 1.055 124 Y CB 0.759 38.931 38.460 -0.479 0.000 1.292 124 Y HN -0.062 nan 8.280 nan 0.000 0.476 125 A N 0.882 123.649 122.820 -0.088 0.000 2.491 125 A HA 0.592 4.912 4.320 -0.000 0.000 0.293 125 A C -1.434 175.997 177.584 -0.256 0.000 1.047 125 A CA -0.437 51.533 52.037 -0.111 0.000 0.735 125 A CB 1.399 20.421 19.000 0.038 0.000 1.281 125 A HN 0.883 nan 8.150 nan 0.000 0.398 126 S N 1.796 117.236 115.700 -0.433 0.000 2.520 126 S HA 0.646 5.116 4.470 -0.000 0.000 0.324 126 S C 0.126 174.721 174.600 -0.007 0.000 1.069 126 S CA 0.200 58.215 58.200 -0.310 0.000 1.121 126 S CB 0.155 62.992 63.200 -0.604 0.000 0.971 126 S HN 1.399 nan 8.310 nan 0.000 0.463 127 T N 1.680 116.237 114.554 0.004 0.000 2.837 127 T HA 0.842 5.192 4.350 -0.000 0.000 0.285 127 T C 0.402 175.125 174.700 0.038 0.000 0.984 127 T CA -0.123 62.004 62.100 0.045 0.000 1.049 127 T CB 1.038 69.933 68.868 0.044 0.000 0.947 127 T HN 1.262 nan 8.240 nan 0.000 0.472 128 G N 1.433 110.264 108.800 0.051 0.000 2.375 128 G HA2 0.196 4.156 3.960 -0.000 0.000 0.663 128 G HA3 0.196 4.156 3.960 -0.000 0.000 0.663 128 G C 0.488 175.425 174.900 0.062 0.000 1.391 128 G CA -0.036 45.095 45.100 0.052 0.000 0.949 128 G HN 1.409 nan 8.290 nan 0.000 0.646 129 S N -0.910 114.830 115.700 0.068 0.000 2.440 129 S HA 0.067 4.537 4.470 -0.000 0.000 0.240 129 S C 1.923 176.605 174.600 0.137 0.000 1.014 129 S CA 2.121 60.370 58.200 0.082 0.000 0.980 129 S CB 0.054 63.303 63.200 0.082 0.000 0.775 129 S HN 2.126 nan 8.310 nan 0.000 0.499 130 G N 0.756 109.658 108.800 0.170 0.000 3.690 130 G HA2 0.344 4.304 3.960 -0.000 0.000 0.283 130 G HA3 0.344 4.304 3.960 -0.000 0.000 0.283 130 G C 1.020 176.083 174.900 0.271 0.000 1.057 130 G CA 0.254 45.563 45.100 0.348 0.000 0.821 130 G HN 0.601 nan 8.290 nan 0.000 0.526 131 S N 0.924 116.689 115.700 0.109 0.000 2.428 131 S HA 0.017 4.487 4.470 -0.000 0.000 0.230 131 S C -0.225 174.425 174.600 0.083 0.000 1.014 131 S CA 0.472 58.718 58.200 0.076 0.000 0.957 131 S CB -0.567 62.694 63.200 0.102 0.000 0.784 131 S HN 0.194 nan 8.310 nan 0.000 0.499 132 P HA 0.026 nan 4.420 nan 0.000 0.222 132 P C 0.662 177.799 177.300 -0.271 0.000 1.147 132 P CA 0.850 63.801 63.100 -0.248 0.000 0.790 132 P CB -0.159 31.231 31.700 -0.517 0.000 0.780 133 F N -1.390 118.587 119.950 0.046 0.000 2.179 133 F HA -0.074 4.453 4.527 -0.000 0.000 0.292 133 F C 2.322 178.124 175.800 0.005 0.000 1.089 133 F CA 0.797 58.810 58.000 0.023 0.000 1.295 133 F CB -1.662 37.343 39.000 0.008 0.000 1.041 133 F HN -0.327 nan 8.300 nan 0.000 0.487 134 V N -1.093 118.911 119.914 0.149 0.000 2.469 134 V HA -0.312 3.808 4.120 -0.000 0.000 0.251 134 V C 1.882 177.903 176.094 -0.121 0.000 1.064 134 V CA 1.688 63.978 62.300 -0.016 0.000 1.066 134 V CB -0.919 30.834 31.823 -0.116 0.000 0.667 134 V HN 0.317 nan 8.190 nan 0.000 0.461 135 Y N 1.006 121.238 120.300 -0.113 0.000 2.561 135 Y HA 0.126 4.676 4.550 -0.000 0.000 0.291 135 Y C 2.244 178.077 175.900 -0.112 0.000 1.141 135 Y CA 0.775 58.755 58.100 -0.200 0.000 1.303 135 Y CB -0.497 37.833 38.460 -0.216 0.000 1.015 135 Y HN 0.245 nan 8.280 nan 0.000 0.547 136 G N -1.164 107.694 108.800 0.096 0.000 2.437 136 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.212 136 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.212 136 G C 1.704 176.659 174.900 0.091 0.000 1.174 136 G CA 0.868 46.021 45.100 0.088 0.000 0.811 136 G HN 0.186 nan 8.290 nan 0.000 0.537 137 V N 1.472 121.439 119.914 0.088 0.000 2.237 137 V HA -0.152 3.968 4.120 -0.000 0.000 0.245 137 V C 2.902 179.060 176.094 0.106 0.000 1.046 137 V CA 1.524 63.875 62.300 0.084 0.000 1.007 137 V CB -0.755 31.109 31.823 0.069 0.000 0.638 137 V HN 0.298 nan 8.190 nan 0.000 0.445 138 L N -0.188 121.092 121.223 0.097 0.000 2.129 138 L HA -0.185 4.155 4.340 -0.000 0.000 0.212 138 L C 2.318 179.392 176.870 0.340 0.000 1.087 138 L CA 1.331 56.302 54.840 0.219 0.000 0.757 138 L CB -0.579 41.520 42.059 0.068 0.000 0.896 138 L HN 0.371 nan 8.230 nan 0.000 0.434 139 E N -0.780 119.552 120.200 0.221 0.000 2.438 139 E HA -0.037 4.313 4.350 -0.000 0.000 0.192 139 E C 1.085 177.784 176.600 0.165 0.000 1.110 139 E CA 0.264 56.800 56.400 0.228 0.000 0.893 139 E CB 0.301 30.093 29.700 0.154 0.000 0.990 139 E HN 0.219 nan 8.360 nan 0.000 0.490 140 S N -0.839 114.955 115.700 0.156 0.000 3.004 140 S HA 0.156 4.626 4.470 -0.000 0.000 0.244 140 S C 0.588 175.248 174.600 0.100 0.000 0.870 140 S CA -0.253 58.011 58.200 0.108 0.000 1.267 140 S CB 0.219 63.468 63.200 0.082 0.000 1.208 140 S HN 0.129 nan 8.310 nan 0.000 0.624 141 Q N -0.532 119.350 119.800 0.137 0.000 1.892 141 Q HA 0.189 4.529 4.340 -0.000 0.000 0.200 141 Q C -0.906 175.173 176.000 0.132 0.000 0.726 141 Q CA -0.220 55.650 55.803 0.110 0.000 0.853 141 Q CB 0.905 29.703 28.738 0.100 0.000 1.211 141 Q HN 0.593 nan 8.270 nan 0.000 0.420 142 Y N 1.337 121.679 120.300 0.070 0.000 2.299 142 Y HA 0.520 5.070 4.550 -0.000 0.000 0.326 142 Y C -0.651 175.227 175.900 -0.036 0.000 1.164 142 Y CA 0.073 58.184 58.100 0.019 0.000 1.234 142 Y CB 1.565 40.038 38.460 0.022 0.000 1.219 142 Y HN -0.179 nan 8.280 nan 0.000 0.497 143 S N 4.072 119.158 115.700 -1.022 0.000 2.614 143 S HA 0.247 4.717 4.470 -0.000 0.000 0.275 143 S C 0.209 174.233 174.600 -0.961 0.000 1.161 143 S CA -0.681 57.051 58.200 -0.780 0.000 0.969 143 S CB 0.982 63.973 63.200 -0.347 0.000 1.059 143 S HN 0.901 nan 8.310 nan 0.000 0.482 144 E N 2.901 122.691 120.200 -0.683 0.000 2.147 144 E HA -0.242 4.108 4.350 -0.000 0.000 0.199 144 E C 1.464 177.916 176.600 -0.247 0.000 1.005 144 E CA 1.688 57.866 56.400 -0.370 0.000 0.810 144 E CB -0.026 29.576 29.700 -0.162 0.000 0.736 144 E HN 0.595 nan 8.360 nan 0.000 0.460 145 K N 0.451 120.719 120.400 -0.221 0.000 2.002 145 K HA -0.082 4.238 4.320 -0.000 0.000 0.209 145 K C 0.867 177.389 176.600 -0.130 0.000 1.048 145 K CA 0.518 56.719 56.287 -0.143 0.000 0.930 145 K CB -0.330 32.099 32.500 -0.118 0.000 0.714 145 K HN 0.102 nan 8.250 nan 0.000 0.438 146 M N 2.131 121.632 119.600 -0.165 0.000 2.053 146 M HA -0.174 4.306 4.480 -0.000 0.000 0.413 146 M C 0.649 176.909 176.300 -0.067 0.000 0.959 146 M CA 0.765 55.994 55.300 -0.117 0.000 0.660 146 M CB -0.619 31.896 32.600 -0.140 0.000 1.712 146 M HN 0.368 nan 8.290 nan 0.000 0.524 147 T N -0.455 114.072 114.554 -0.045 0.000 2.849 147 T HA 0.328 4.678 4.350 -0.000 0.000 0.284 147 T C 1.118 175.807 174.700 -0.018 0.000 1.004 147 T CA -0.963 61.120 62.100 -0.029 0.000 1.021 147 T CB 1.071 69.925 68.868 -0.024 0.000 1.013 147 T HN 0.445 nan 8.240 nan 0.000 0.527 148 V N 1.374 121.279 119.914 -0.015 0.000 2.380 148 V HA -0.151 3.969 4.120 -0.000 0.000 0.251 148 V C 2.322 178.412 176.094 -0.007 0.000 1.063 148 V CA 2.126 64.421 62.300 -0.010 0.000 1.055 148 V CB -0.711 31.106 31.823 -0.011 0.000 0.657 148 V HN 0.882 nan 8.190 nan 0.000 0.455 149 D N -0.705 119.690 120.400 -0.008 0.000 2.240 149 D HA -0.060 4.580 4.640 -0.000 0.000 0.206 149 D C 2.162 178.460 176.300 -0.003 0.000 0.963 149 D CA 0.620 54.616 54.000 -0.006 0.000 0.863 149 D CB 0.030 40.826 40.800 -0.006 0.000 0.973 149 D HN 0.534 nan 8.370 nan 0.000 0.501 150 E N 0.679 120.875 120.200 -0.006 0.000 2.204 150 E HA -0.088 4.262 4.350 -0.000 0.000 0.195 150 E C 2.039 178.645 176.600 0.011 0.000 0.990 150 E CA 0.734 57.131 56.400 -0.004 0.000 0.821 150 E CB -0.012 29.677 29.700 -0.018 0.000 0.750 150 E HN 0.213 nan 8.360 nan 0.000 0.477 151 G N 0.899 109.708 108.800 0.016 0.000 2.434 151 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.214 151 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.214 151 G C 1.673 176.591 174.900 0.029 0.000 1.202 151 G CA 0.360 45.484 45.100 0.041 0.000 0.788 151 G HN 0.147 nan 8.290 nan 0.000 0.539 152 V N 1.043 120.963 119.914 0.011 0.000 2.660 152 V HA -0.178 3.942 4.120 -0.000 0.000 0.257 152 V C 2.382 178.479 176.094 0.005 0.000 1.088 152 V CA 2.182 64.483 62.300 0.001 0.000 1.106 152 V CB -0.254 31.565 31.823 -0.007 0.000 0.686 152 V HN 0.370 nan 8.190 nan 0.000 0.481 153 D N -0.869 119.537 120.400 0.010 0.000 2.144 153 D HA -0.065 4.575 4.640 -0.000 0.000 0.207 153 D C 1.994 178.306 176.300 0.020 0.000 0.970 153 D CA 1.014 55.020 54.000 0.011 0.000 0.853 153 D CB 0.065 40.870 40.800 0.008 0.000 1.007 153 D HN 0.368 nan 8.370 nan 0.000 0.469 154 L N 1.811 123.055 121.223 0.034 0.000 1.997 154 L HA -0.221 4.119 4.340 -0.000 0.000 0.216 154 L C 2.608 179.505 176.870 0.045 0.000 1.074 154 L CA 1.834 56.707 54.840 0.055 0.000 0.763 154 L CB -0.930 41.187 42.059 0.098 0.000 0.890 154 L HN 0.019 nan 8.230 nan 0.000 0.434 155 V N -1.693 118.243 119.914 0.037 0.000 2.278 155 V HA -0.335 3.785 4.120 -0.000 0.000 0.251 155 V C 2.403 178.498 176.094 0.003 0.000 1.062 155 V CA 2.362 64.670 62.300 0.013 0.000 1.038 155 V CB -1.123 30.699 31.823 -0.000 0.000 0.646 155 V HN 0.523 nan 8.190 nan 0.000 0.447 156 I N 0.204 120.776 120.570 0.003 0.000 2.179 156 I HA -0.199 3.971 4.170 -0.000 0.000 0.242 156 I C 3.087 179.204 176.117 0.001 0.000 1.088 156 I CA 2.133 63.432 61.300 -0.002 0.000 1.357 156 I CB -0.511 37.488 38.000 -0.002 0.000 1.051 156 I HN 0.234 nan 8.210 nan 0.000 0.409 157 R N 0.837 121.342 120.500 0.009 0.000 2.185 157 R HA -0.198 4.142 4.340 -0.000 0.000 0.247 157 R C 2.293 178.600 176.300 0.012 0.000 1.159 157 R CA 1.492 57.598 56.100 0.011 0.000 0.988 157 R CB -0.480 29.832 30.300 0.021 0.000 0.871 157 R HN 0.440 nan 8.270 nan 0.000 0.458 158 A N 1.298 124.126 122.820 0.014 0.000 1.831 158 A HA -0.055 4.265 4.320 -0.000 0.000 0.213 158 A C 2.056 179.645 177.584 0.008 0.000 1.223 158 A CA 0.863 52.909 52.037 0.015 0.000 0.604 158 A CB -0.483 18.517 19.000 0.001 0.000 0.878 158 A HN 0.160 nan 8.150 nan 0.000 0.450 159 I N 0.926 121.495 120.570 -0.003 0.000 2.761 159 I HA -0.220 3.950 4.170 -0.000 0.000 0.266 159 I C 1.938 178.044 176.117 -0.018 0.000 1.239 159 I CA 1.143 62.439 61.300 -0.006 0.000 1.451 159 I CB -0.215 37.778 38.000 -0.013 0.000 1.096 159 I HN 0.207 nan 8.210 nan 0.000 0.465 160 S N 0.278 115.967 115.700 -0.019 0.000 2.478 160 S HA 0.153 4.623 4.470 -0.000 0.000 0.222 160 S C 2.096 176.668 174.600 -0.047 0.000 1.008 160 S CA 0.767 58.950 58.200 -0.029 0.000 0.928 160 S CB 0.244 63.433 63.200 -0.019 0.000 0.781 160 S HN 0.544 nan 8.310 nan 0.000 0.518 161 A N 1.311 124.104 122.820 -0.044 0.000 1.997 161 A HA 0.555 4.875 4.320 -0.000 0.000 0.212 161 A C 2.220 179.706 177.584 -0.163 0.000 1.178 161 A CA 0.917 52.910 52.037 -0.074 0.000 0.698 161 A CB -0.766 18.220 19.000 -0.023 0.000 0.842 161 A HN 0.426 nan 8.150 nan 0.000 0.458 162 A N 0.609 123.367 122.820 -0.104 0.000 1.902 162 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 162 A C 1.968 179.415 177.584 -0.228 0.000 1.181 162 A CA 1.825 53.774 52.037 -0.147 0.000 0.623 162 A CB -0.470 18.564 19.000 0.057 0.000 0.818 162 A HN 0.471 nan 8.150 nan 0.000 0.443 163 K N -0.480 119.844 120.400 -0.127 0.000 2.519 163 K HA -0.075 4.245 4.320 -0.000 0.000 0.196 163 K C 1.448 177.960 176.600 -0.146 0.000 1.041 163 K CA 0.828 57.051 56.287 -0.107 0.000 0.954 163 K CB 0.050 32.511 32.500 -0.064 0.000 0.774 163 K HN 0.397 nan 8.250 nan 0.000 0.480 164 Q N -0.421 119.253 119.800 -0.210 0.000 2.356 164 Q HA 0.084 4.424 4.340 -0.000 0.000 0.205 164 Q C 1.159 176.995 176.000 -0.273 0.000 0.901 164 Q CA 0.519 56.202 55.803 -0.200 0.000 0.938 164 Q CB 0.851 29.490 28.738 -0.165 0.000 1.081 164 Q HN 0.183 nan 8.270 nan 0.000 0.517 165 R N -0.721 119.505 120.500 -0.457 0.000 2.561 165 R HA 0.111 4.451 4.340 -0.000 0.000 0.213 165 R C -0.125 175.994 176.300 -0.300 0.000 0.885 165 R CA 0.038 55.841 56.100 -0.495 0.000 1.002 165 R CB 0.152 29.837 30.300 -1.026 0.000 1.432 165 R HN 0.058 nan 8.270 nan 0.000 0.651 166 D N 1.983 122.210 120.400 -0.289 0.000 2.422 166 D HA 0.016 4.656 4.640 -0.000 0.000 0.227 166 D C 1.029 177.327 176.300 -0.004 0.000 1.190 166 D CA 0.038 54.043 54.000 0.009 0.000 0.905 166 D CB 0.873 41.750 40.800 0.129 0.000 1.034 166 D HN 0.077 nan 8.370 nan 0.000 0.507 167 S N 2.347 118.053 115.700 0.011 0.000 2.488 167 S HA -0.237 4.233 4.470 -0.000 0.000 0.246 167 S C 1.724 176.329 174.600 0.009 0.000 0.992 167 S CA 0.748 58.950 58.200 0.002 0.000 0.963 167 S CB -0.108 63.100 63.200 0.013 0.000 0.754 167 S HN 0.446 nan 8.310 nan 0.000 0.519 168 A N 0.311 123.148 122.820 0.029 0.000 2.169 168 A HA 0.504 4.824 4.320 -0.000 0.000 0.210 168 A C 1.077 178.676 177.584 0.025 0.000 1.168 168 A CA -0.088 51.968 52.037 0.031 0.000 0.813 168 A CB 0.126 19.155 19.000 0.049 0.000 0.861 168 A HN 0.424 nan 8.150 nan 0.000 0.481 169 S N -0.943 114.768 115.700 0.018 0.000 2.549 169 S HA 0.728 5.198 4.470 -0.000 0.000 0.297 169 S C 0.174 174.768 174.600 -0.009 0.000 1.115 169 S CA 0.048 58.255 58.200 0.011 0.000 1.059 169 S CB 1.695 64.906 63.200 0.020 0.000 1.046 169 S HN 0.958 nan 8.310 nan 0.000 0.506 170 G N -0.103 108.692 108.800 -0.008 0.000 2.341 170 G HA2 0.640 4.600 3.960 -0.000 0.000 0.299 170 G HA3 0.640 4.600 3.960 -0.000 0.000 0.299 170 G C -0.209 174.686 174.900 -0.009 0.000 1.274 170 G CA 0.389 45.480 45.100 -0.016 0.000 0.853 170 G HN 1.443 nan 8.290 nan 0.000 0.493 171 G N -1.050 107.743 108.800 -0.010 0.000 2.527 171 G HA2 0.271 4.231 3.960 -0.000 0.000 0.227 171 G HA3 0.271 4.231 3.960 -0.000 0.000 0.227 171 G C 0.400 175.297 174.900 -0.006 0.000 1.291 171 G CA 0.888 45.986 45.100 -0.004 0.000 0.904 171 G HN 1.877 nan 8.290 nan 0.000 0.577 172 M N -0.280 119.319 119.600 -0.003 0.000 1.801 172 M HA 0.747 5.227 4.480 -0.000 0.000 0.198 172 M C 0.536 176.831 176.300 -0.009 0.000 1.248 172 M CA 0.206 55.503 55.300 -0.004 0.000 0.893 172 M CB 0.168 32.768 32.600 -0.000 0.000 1.199 172 M HN 0.596 nan 8.290 nan 0.000 0.482 173 I N 1.400 121.964 120.570 -0.010 0.000 2.719 173 I HA 0.188 4.358 4.170 -0.000 0.000 0.275 173 I C -1.138 174.969 176.117 -0.015 0.000 1.228 173 I CA -0.671 60.620 61.300 -0.014 0.000 1.035 173 I CB 0.752 38.744 38.000 -0.014 0.000 1.286 173 I HN 0.448 nan 8.210 nan 0.000 0.531 174 D N 4.357 124.745 120.400 -0.019 0.000 2.458 174 D HA 0.267 4.907 4.640 -0.000 0.000 0.243 174 D C -0.358 175.925 176.300 -0.027 0.000 1.146 174 D CA 0.649 54.638 54.000 -0.019 0.000 0.877 174 D CB 1.792 42.576 40.800 -0.027 0.000 1.176 174 D HN 0.056 nan 8.370 nan 0.000 0.461 175 V N 1.202 121.101 119.914 -0.024 0.000 3.007 175 V HA 0.848 4.968 4.120 -0.000 0.000 0.311 175 V C -0.036 176.019 176.094 -0.064 0.000 1.120 175 V CA -0.813 61.462 62.300 -0.042 0.000 0.980 175 V CB 1.920 33.723 31.823 -0.035 0.000 1.033 175 V HN 0.698 nan 8.190 nan 0.000 0.429 176 A N 2.270 125.015 122.820 -0.124 0.000 2.569 176 A HA 0.995 5.315 4.320 -0.000 0.000 0.290 176 A C -1.661 175.777 177.584 -0.244 0.000 1.136 176 A CA -0.688 51.204 52.037 -0.242 0.000 0.710 176 A CB 2.314 21.015 19.000 -0.498 0.000 1.303 176 A HN 0.935 nan 8.150 nan 0.000 0.413 177 V N 1.077 120.821 119.914 -0.283 0.000 2.655 177 V HA 0.343 4.463 4.120 -0.000 0.000 0.301 177 V C -0.960 175.042 176.094 -0.153 0.000 1.082 177 V CA -0.083 62.113 62.300 -0.174 0.000 0.899 177 V CB 1.642 33.413 31.823 -0.086 0.000 1.014 177 V HN 0.736 nan 8.190 nan 0.000 0.429 178 I N 4.186 124.696 120.570 -0.099 0.000 2.304 178 I HA 0.458 4.628 4.170 -0.000 0.000 0.291 178 I C 0.060 176.191 176.117 0.024 0.000 1.018 178 I CA 0.171 61.474 61.300 0.004 0.000 1.260 178 I CB 1.627 39.665 38.000 0.063 0.000 1.390 178 I HN 0.609 nan 8.210 nan 0.000 0.475 179 T N 5.229 119.814 114.554 0.051 0.000 2.841 179 T HA 0.245 4.595 4.350 -0.000 0.000 0.283 179 T C 0.834 175.540 174.700 0.011 0.000 1.000 179 T CA -0.720 61.391 62.100 0.020 0.000 0.977 179 T CB 2.237 71.118 68.868 0.021 0.000 0.979 179 T HN 0.458 nan 8.240 nan 0.000 0.446 180 R N 2.398 122.859 120.500 -0.065 0.000 2.170 180 R HA -0.091 4.249 4.340 -0.000 0.000 0.242 180 R C 1.964 178.213 176.300 -0.085 0.000 1.145 180 R CA 1.681 57.680 56.100 -0.168 0.000 0.984 180 R CB -0.273 29.933 30.300 -0.156 0.000 0.869 180 R HN 0.688 nan 8.270 nan 0.000 0.455 181 K N -0.596 119.800 120.400 -0.006 0.000 2.044 181 K HA -0.055 4.265 4.320 -0.000 0.000 0.204 181 K C 0.604 177.260 176.600 0.092 0.000 1.045 181 K CA 1.580 57.888 56.287 0.035 0.000 0.951 181 K CB 0.070 32.582 32.500 0.020 0.000 0.738 181 K HN 0.160 nan 8.250 nan 0.000 0.443 182 D N 0.354 120.811 120.400 0.096 0.000 2.349 182 D HA 0.098 4.738 4.640 -0.000 0.000 0.214 182 D C 0.842 177.248 176.300 0.178 0.000 1.063 182 D CA 0.744 54.812 54.000 0.113 0.000 0.847 182 D CB 0.580 41.423 40.800 0.071 0.000 0.933 182 D HN 0.497 nan 8.370 nan 0.000 0.513 183 G N 1.439 110.407 108.800 0.281 0.000 2.682 183 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.256 183 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.256 183 G C -0.300 174.765 174.900 0.274 0.000 1.333 183 G CA -0.411 44.945 45.100 0.426 0.000 0.904 183 G HN 0.297 nan 8.290 nan 0.000 0.569 184 Y N -0.308 120.071 120.300 0.131 0.000 2.717 184 Y HA 0.389 4.939 4.550 -0.000 0.000 0.330 184 Y C 0.563 176.496 175.900 0.054 0.000 1.217 184 Y CA 0.608 58.756 58.100 0.081 0.000 1.506 184 Y CB 0.411 38.903 38.460 0.053 0.000 1.268 184 Y HN 0.681 nan 8.280 nan 0.000 0.561 185 V N 7.470 127.413 119.914 0.049 0.000 2.624 185 V HA 0.144 4.264 4.120 -0.000 0.000 0.294 185 V C -0.557 175.526 176.094 -0.018 0.000 1.077 185 V CA -1.093 61.272 62.300 0.109 0.000 0.905 185 V CB 1.444 33.302 31.823 0.057 0.000 1.025 185 V HN 0.762 nan 8.190 nan 0.000 0.440 186 Q N 3.935 123.813 119.800 0.130 0.000 2.293 186 Q HA 0.614 4.954 4.340 -0.000 0.000 0.251 186 Q C -0.796 175.229 176.000 0.043 0.000 0.930 186 Q CA -0.522 55.327 55.803 0.076 0.000 0.893 186 Q CB 1.273 30.132 28.738 0.202 0.000 1.215 186 Q HN 0.715 nan 8.270 nan 0.000 0.425 187 L N 4.158 125.388 121.223 0.010 0.000 2.418 187 L HA 0.428 4.768 4.340 -0.000 0.000 0.265 187 L C -2.029 174.853 176.870 0.020 0.000 1.143 187 L CA -2.197 52.649 54.840 0.010 0.000 0.809 187 L CB 0.102 42.158 42.059 -0.005 0.000 1.124 187 L HN 0.550 nan 8.230 nan 0.000 0.456 188 P HA 0.158 nan 4.420 nan 0.000 0.275 188 P C 0.469 177.777 177.300 0.013 0.000 1.228 188 P CA -0.355 62.756 63.100 0.019 0.000 0.786 188 P CB 0.855 32.565 31.700 0.017 0.000 0.927 189 T N 0.737 115.299 114.554 0.014 0.000 2.635 189 T HA -0.217 4.133 4.350 -0.000 0.000 0.267 189 T C 1.347 176.050 174.700 0.006 0.000 1.040 189 T CA 2.104 64.210 62.100 0.009 0.000 1.156 189 T CB -0.932 67.942 68.868 0.010 0.000 0.863 189 T HN 0.649 nan 8.240 nan 0.000 0.430 190 D N 1.417 121.821 120.400 0.007 0.000 2.133 190 D HA -0.274 4.366 4.640 -0.000 0.000 0.192 190 D C 2.094 178.396 176.300 0.003 0.000 1.001 190 D CA 1.712 55.715 54.000 0.005 0.000 0.844 190 D CB -0.800 40.004 40.800 0.005 0.000 0.944 190 D HN 0.492 nan 8.370 nan 0.000 0.447 191 Q N -0.031 119.771 119.800 0.004 0.000 2.181 191 Q HA -0.145 4.195 4.340 -0.000 0.000 0.205 191 Q C 2.392 178.392 176.000 0.000 0.000 0.980 191 Q CA 1.117 56.921 55.803 0.003 0.000 0.862 191 Q CB 0.022 28.762 28.738 0.004 0.000 0.905 191 Q HN 0.301 nan 8.270 nan 0.000 0.429 192 I N 0.871 121.441 120.570 0.000 0.000 2.286 192 I HA -0.207 3.963 4.170 -0.000 0.000 0.245 192 I C 1.985 178.100 176.117 -0.002 0.000 1.104 192 I CA 1.425 62.724 61.300 -0.002 0.000 1.397 192 I CB -1.128 36.870 38.000 -0.003 0.000 1.072 192 I HN 0.350 nan 8.210 nan 0.000 0.417 193 E N 0.793 120.992 120.200 -0.001 0.000 2.110 193 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 193 E C 2.303 178.901 176.600 -0.002 0.000 0.988 193 E CA 1.473 57.872 56.400 -0.002 0.000 0.804 193 E CB -0.077 29.622 29.700 -0.001 0.000 0.745 193 E HN 0.370 nan 8.360 nan 0.000 0.458 194 S N 0.976 116.675 115.700 -0.001 0.000 2.359 194 S HA -0.201 4.269 4.470 -0.000 0.000 0.222 194 S C 1.831 176.430 174.600 -0.002 0.000 1.038 194 S CA 1.112 59.312 58.200 -0.001 0.000 1.051 194 S CB -0.238 62.962 63.200 -0.000 0.000 0.944 194 S HN 0.237 nan 8.310 nan 0.000 0.433 195 R N 0.904 121.402 120.500 -0.002 0.000 2.094 195 R HA -0.104 4.236 4.340 -0.000 0.000 0.239 195 R C 2.245 178.544 176.300 -0.003 0.000 1.137 195 R CA 1.363 57.461 56.100 -0.002 0.000 0.943 195 R CB -1.288 29.011 30.300 -0.003 0.000 0.850 195 R HN 0.456 nan 8.270 nan 0.000 0.433 196 I N 0.764 121.331 120.570 -0.004 0.000 2.032 196 I HA -0.335 3.835 4.170 -0.000 0.000 0.231 196 I C 2.719 178.833 176.117 -0.005 0.000 1.035 196 I CA 1.514 62.811 61.300 -0.005 0.000 1.312 196 I CB -0.530 37.466 38.000 -0.007 0.000 1.041 196 I HN 0.144 nan 8.210 nan 0.000 0.390 197 R N 1.004 121.501 120.500 -0.005 0.000 2.165 197 R HA -0.294 4.046 4.340 -0.000 0.000 0.254 197 R C 2.286 178.584 176.300 -0.004 0.000 1.153 197 R CA 2.524 58.622 56.100 -0.004 0.000 0.971 197 R CB -0.579 29.719 30.300 -0.004 0.000 0.878 197 R HN 0.551 nan 8.270 nan 0.000 0.449 198 K N 0.714 121.112 120.400 -0.003 0.000 2.026 198 K HA -0.137 4.183 4.320 -0.000 0.000 0.208 198 K C 2.040 178.638 176.600 -0.003 0.000 1.048 198 K CA 1.471 57.756 56.287 -0.003 0.000 0.929 198 K CB -0.463 32.036 32.500 -0.002 0.000 0.713 198 K HN 0.121 nan 8.250 nan 0.000 0.439 199 L N 0.080 121.302 121.223 -0.003 0.000 1.955 199 L HA -0.085 4.255 4.340 -0.000 0.000 0.213 199 L C 1.673 178.541 176.870 -0.003 0.000 1.072 199 L CA 1.753 56.592 54.840 -0.002 0.000 0.755 199 L CB -0.679 41.379 42.059 -0.002 0.000 0.888 199 L HN 0.795 nan 8.230 nan 0.000 0.432 200 G N -1.340 107.457 108.800 -0.005 0.000 2.665 200 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.220 200 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.220 200 G C -0.367 174.527 174.900 -0.009 0.000 1.002 200 G CA -0.685 44.411 45.100 -0.006 0.000 0.893 200 G HN 0.056 nan 8.290 nan 0.000 0.586 201 L N 1.025 122.241 121.223 -0.010 0.000 2.400 201 L HA 0.857 5.197 4.340 -0.000 0.000 0.264 201 L C 0.650 177.512 176.870 -0.014 0.000 1.061 201 L CA -1.425 53.407 54.840 -0.014 0.000 0.799 201 L CB 1.595 43.644 42.059 -0.016 0.000 1.240 201 L HN 0.308 nan 8.230 nan 0.000 0.461 202 I N 0.714 121.274 120.570 -0.017 0.000 2.500 202 I HA 0.774 4.944 4.170 -0.000 0.000 0.286 202 I C -0.732 175.374 176.117 -0.018 0.000 1.063 202 I CA -0.657 60.633 61.300 -0.016 0.000 1.062 202 I CB 1.922 39.912 38.000 -0.016 0.000 1.223 202 I HN 0.676 nan 8.210 nan 0.000 0.435 203 L N 0.000 121.214 121.223 -0.016 0.000 2.949 203 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 203 L CA 0.000 54.830 54.840 -0.016 0.000 0.813 203 L CB 0.000 42.046 42.059 -0.021 0.000 0.961 203 L HN 0.000 nan 8.230 nan 0.000 0.502