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_H DATA FIRST_RESID 1 DATA SEQUENCE TTTVGITLKD AVIMATERRV TMENFIMHKN GKKLFQIDTY TGMTIAGLVG DATA SEQUENCE DAQVLVRYMK AELELYRLQR RVNMPIEAVA TLLSNMLNQV KYMPYMVQLL DATA SEQUENCE VGGIDTAPHV FSIDAAGGSV EDIYASTGSG SPFVYGVLES QYSEKMTVDE DATA SEQUENCE GVDLVIRAIS AAKQRDSASG GMIDVAVITR KDGYVQLPTD QIESRIRKLG DATA SEQUENCE LIL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.723 174.700 0.039 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 0.051 0.000 0.612 2 T N 3.630 118.205 114.554 0.036 0.000 2.761 2 T HA 0.630 4.980 4.350 0.000 0.000 0.296 2 T C 0.548 175.251 174.700 0.005 0.000 0.934 2 T CA 0.091 62.210 62.100 0.033 0.000 1.091 2 T CB 1.139 70.035 68.868 0.046 0.000 0.896 2 T HN 0.873 nan 8.240 nan 0.000 0.515 3 T N -0.002 114.548 114.554 -0.007 0.000 2.883 3 T HA 0.810 5.160 4.350 0.000 0.000 0.296 3 T C -0.958 173.710 174.700 -0.054 0.000 1.117 3 T CA -0.805 61.279 62.100 -0.027 0.000 1.006 3 T CB 1.960 70.816 68.868 -0.020 0.000 1.191 3 T HN 0.533 nan 8.240 nan 0.000 0.508 4 V N -0.643 119.233 119.914 -0.063 0.000 3.242 4 V HA 0.894 5.014 4.120 0.000 0.000 0.298 4 V C -1.086 174.969 176.094 -0.064 0.000 1.352 4 V CA 0.091 62.331 62.300 -0.100 0.000 1.052 4 V CB 2.082 33.820 31.823 -0.141 0.000 1.101 4 V HN 1.680 nan 8.190 nan 0.000 0.446 5 G N 4.616 113.376 108.800 -0.066 0.000 2.575 5 G HA2 0.599 4.559 3.960 0.000 0.000 0.279 5 G HA3 0.599 4.559 3.960 0.000 0.000 0.279 5 G C -1.068 173.813 174.900 -0.031 0.000 1.460 5 G CA -0.165 44.918 45.100 -0.029 0.000 1.214 5 G HN 1.293 nan 8.290 nan 0.000 0.582 6 I N 0.522 121.071 120.570 -0.035 0.000 2.498 6 I HA 0.829 4.999 4.170 0.000 0.000 0.301 6 I C 0.399 176.502 176.117 -0.024 0.000 0.984 6 I CA -0.787 60.471 61.300 -0.071 0.000 1.204 6 I CB 2.139 40.102 38.000 -0.063 0.000 1.362 6 I HN 0.370 nan 8.210 nan 0.000 0.471 7 T N 3.638 118.172 114.554 -0.035 0.000 2.897 7 T HA 0.718 5.069 4.350 0.000 0.000 0.278 7 T C -0.247 174.504 174.700 0.085 0.000 0.981 7 T CA -0.655 61.454 62.100 0.014 0.000 0.973 7 T CB 1.972 70.835 68.868 -0.009 0.000 1.092 7 T HN 0.587 nan 8.240 nan 0.000 0.543 8 L N -1.113 120.134 121.223 0.041 0.000 2.780 8 L HA 0.465 4.805 4.340 0.000 0.000 0.265 8 L C -1.178 175.686 176.870 -0.011 0.000 1.003 8 L CA -0.754 54.106 54.840 0.033 0.000 1.056 8 L CB 1.563 43.639 42.059 0.028 0.000 1.605 8 L HN 0.766 nan 8.230 nan 0.000 0.354 9 K N 1.469 121.855 120.400 -0.023 0.000 2.285 9 K HA 0.195 4.515 4.320 0.000 0.000 0.286 9 K C -0.654 175.924 176.600 -0.036 0.000 1.072 9 K CA -0.187 56.080 56.287 -0.034 0.000 0.913 9 K CB 0.260 32.738 32.500 -0.035 0.000 1.067 9 K HN 0.424 nan 8.250 nan 0.000 0.479 10 D N 0.818 121.189 120.400 -0.049 0.000 2.911 10 D HA -0.220 4.420 4.640 0.000 0.000 0.227 10 D C -0.765 175.509 176.300 -0.043 0.000 1.164 10 D CA 1.401 55.369 54.000 -0.053 0.000 0.782 10 D CB -0.439 40.333 40.800 -0.046 0.000 1.094 10 D HN 0.699 nan 8.370 nan 0.000 0.425 11 A N -1.123 121.676 122.820 -0.036 0.000 2.608 11 A HA 0.698 5.018 4.320 0.000 0.000 0.292 11 A C -1.050 176.526 177.584 -0.014 0.000 1.066 11 A CA -0.490 51.533 52.037 -0.022 0.000 0.676 11 A CB 2.201 21.192 19.000 -0.016 0.000 1.277 11 A HN 0.110 nan 8.150 nan 0.000 0.413 12 V N 1.663 121.571 119.914 -0.010 0.000 2.733 12 V HA 0.502 4.622 4.120 0.000 0.000 0.306 12 V C -0.746 175.334 176.094 -0.025 0.000 1.084 12 V CA -0.208 62.090 62.300 -0.003 0.000 0.905 12 V CB 1.742 33.576 31.823 0.019 0.000 1.010 12 V HN 0.780 nan 8.190 nan 0.000 0.424 13 I N 4.395 124.952 120.570 -0.020 0.000 2.648 13 I HA 0.655 4.825 4.170 0.000 0.000 0.304 13 I C -0.507 175.586 176.117 -0.040 0.000 1.009 13 I CA -0.687 60.588 61.300 -0.042 0.000 1.114 13 I CB 2.080 40.068 38.000 -0.021 0.000 1.293 13 I HN 0.453 nan 8.210 nan 0.000 0.449 14 M N 4.614 124.177 119.600 -0.062 0.000 2.206 14 M HA 0.550 5.030 4.480 0.000 0.000 0.272 14 M C -1.232 175.036 176.300 -0.053 0.000 1.012 14 M CA -0.245 55.028 55.300 -0.044 0.000 0.986 14 M CB 2.307 34.892 32.600 -0.025 0.000 1.740 14 M HN 0.675 nan 8.290 nan 0.000 0.472 15 A N 2.037 124.830 122.820 -0.045 0.000 2.371 15 A HA 0.957 5.277 4.320 0.000 0.000 0.311 15 A C -0.187 177.370 177.584 -0.044 0.000 1.068 15 A CA -0.515 51.496 52.037 -0.044 0.000 0.744 15 A CB 1.311 20.290 19.000 -0.035 0.000 1.239 15 A HN 0.782 nan 8.150 nan 0.000 0.435 16 T N -0.552 113.973 114.554 -0.048 0.000 2.718 16 T HA 0.858 5.208 4.350 0.000 0.000 0.267 16 T C -0.147 174.532 174.700 -0.035 0.000 0.957 16 T CA -0.061 62.011 62.100 -0.047 0.000 1.025 16 T CB 1.230 70.052 68.868 -0.076 0.000 1.355 16 T HN 0.902 nan 8.240 nan 0.000 0.572 17 E N -0.495 119.688 120.200 -0.028 0.000 2.446 17 E HA 0.621 4.971 4.350 0.000 0.000 0.267 17 E C -0.879 175.712 176.600 -0.015 0.000 0.955 17 E CA -1.228 55.161 56.400 -0.017 0.000 0.842 17 E CB 0.935 30.630 29.700 -0.008 0.000 1.504 17 E HN 0.896 nan 8.360 nan 0.000 0.438 18 R N 0.302 120.802 120.500 -0.001 0.000 2.754 18 R HA 0.461 4.801 4.340 0.000 0.000 0.255 18 R C -1.021 175.300 176.300 0.035 0.000 1.723 18 R CA -0.681 55.427 56.100 0.014 0.000 1.596 18 R CB 0.627 30.934 30.300 0.011 0.000 1.424 18 R HN 0.534 nan 8.270 nan 0.000 0.662 19 R N 1.807 122.329 120.500 0.037 0.000 2.621 19 R HA 0.483 4.823 4.340 0.000 0.000 0.292 19 R C -1.389 174.944 176.300 0.054 0.000 0.969 19 R CA -0.674 55.451 56.100 0.041 0.000 0.887 19 R CB 2.347 32.657 30.300 0.016 0.000 1.180 19 R HN 0.232 nan 8.270 nan 0.000 0.450 20 V N 3.599 123.551 119.914 0.064 0.000 2.357 20 V HA 0.380 4.500 4.120 0.000 0.000 0.284 20 V C 0.052 176.158 176.094 0.021 0.000 1.018 20 V CA -0.662 61.675 62.300 0.062 0.000 0.841 20 V CB 1.340 33.227 31.823 0.108 0.000 0.991 20 V HN 0.856 nan 8.190 nan 0.000 0.437 21 T N 4.862 119.439 114.554 0.038 0.000 2.910 21 T HA 0.734 5.084 4.350 0.000 0.000 0.279 21 T C -0.032 174.715 174.700 0.079 0.000 0.989 21 T CA -0.651 61.478 62.100 0.050 0.000 0.968 21 T CB 1.244 70.139 68.868 0.045 0.000 1.135 21 T HN 0.592 nan 8.240 nan 0.000 0.562 22 M N 1.458 121.127 119.600 0.116 0.000 4.626 22 M HA 0.169 4.649 4.480 0.000 0.000 0.540 22 M C -0.705 175.668 176.300 0.121 0.000 2.051 22 M CA -0.236 55.127 55.300 0.105 0.000 0.497 22 M CB 0.576 33.239 32.600 0.106 0.000 2.762 22 M HN 0.724 nan 8.290 nan 0.000 0.595 23 E N 0.355 120.605 120.200 0.085 0.000 2.880 23 E HA -0.188 4.162 4.350 0.000 0.000 0.305 23 E C 0.018 176.672 176.600 0.089 0.000 1.377 23 E CA 1.567 58.012 56.400 0.075 0.000 1.484 23 E CB -0.620 29.118 29.700 0.063 0.000 1.884 23 E HN 0.708 nan 8.360 nan 0.000 0.555 24 N N 0.648 119.407 118.700 0.099 0.000 2.375 24 N HA 0.175 4.915 4.740 0.000 0.000 0.220 24 N C -0.480 175.111 175.510 0.135 0.000 1.170 24 N CA 0.306 53.408 53.050 0.086 0.000 0.833 24 N CB -0.160 38.368 38.487 0.069 0.000 1.069 24 N HN 0.081 nan 8.380 nan 0.000 0.479 25 F N 0.572 120.513 119.950 -0.015 0.000 2.551 25 F HA 0.530 5.057 4.527 0.000 0.000 0.316 25 F C -0.826 174.953 175.800 -0.034 0.000 1.089 25 F CA -1.069 56.916 58.000 -0.024 0.000 0.915 25 F CB 1.535 40.518 39.000 -0.028 0.000 1.186 25 F HN -0.199 nan 8.300 nan 0.000 0.456 26 I N 7.509 127.684 120.570 -0.660 0.000 2.437 26 I HA 0.129 4.299 4.170 0.000 0.000 0.279 26 I C 0.587 176.404 176.117 -0.499 0.000 1.028 26 I CA -0.487 60.580 61.300 -0.390 0.000 1.142 26 I CB 1.669 39.501 38.000 -0.280 0.000 1.266 26 I HN 0.712 nan 8.210 nan 0.000 0.461 27 M N 3.763 123.251 119.600 -0.187 0.000 2.077 27 M HA -0.031 4.449 4.480 0.000 0.000 0.261 27 M C 0.463 176.503 176.300 -0.435 0.000 1.070 27 M CA 1.777 56.919 55.300 -0.263 0.000 1.125 27 M CB -0.468 31.854 32.600 -0.463 0.000 1.339 27 M HN 0.469 nan 8.290 nan 0.000 0.409 28 H N -0.566 118.521 119.070 0.027 0.000 2.667 28 H HA 0.320 4.876 4.556 0.000 0.000 0.353 28 H C -0.069 175.255 175.328 -0.006 0.000 1.072 28 H CA -0.394 55.662 56.048 0.014 0.000 1.214 28 H CB 1.061 30.846 29.762 0.038 0.000 1.600 28 H HN 0.047 nan 8.280 nan 0.000 0.527 29 K N 1.210 121.670 120.400 0.098 0.000 2.458 29 K HA 0.077 4.397 4.320 0.000 0.000 0.194 29 K C 0.167 176.797 176.600 0.051 0.000 1.024 29 K CA 0.166 56.477 56.287 0.039 0.000 1.108 29 K CB 0.519 33.023 32.500 0.007 0.000 0.846 29 K HN 0.344 nan 8.250 nan 0.000 0.518 30 N N 0.250 119.001 118.700 0.084 0.000 2.747 30 N HA 0.120 4.860 4.740 0.000 0.000 0.262 30 N C -1.323 174.224 175.510 0.062 0.000 1.261 30 N CA -0.033 53.051 53.050 0.056 0.000 0.809 30 N CB 1.502 40.009 38.487 0.032 0.000 1.450 30 N HN 0.146 nan 8.380 nan 0.000 0.560 31 G N 1.172 110.017 108.800 0.074 0.000 3.140 31 G HA2 0.553 4.513 3.960 0.000 0.000 0.271 31 G HA3 0.553 4.513 3.960 0.000 0.000 0.271 31 G C -1.062 173.884 174.900 0.077 0.000 1.370 31 G CA -0.274 44.876 45.100 0.084 0.000 1.014 31 G HN 0.259 nan 8.290 nan 0.000 0.541 32 K N -0.527 119.950 120.400 0.128 0.000 2.182 32 K HA 0.588 4.908 4.320 0.000 0.000 0.262 32 K C 0.338 176.933 176.600 -0.008 0.000 0.957 32 K CA -0.397 55.958 56.287 0.113 0.000 0.842 32 K CB 1.652 34.394 32.500 0.403 0.000 1.099 32 K HN 0.375 nan 8.250 nan 0.000 0.438 33 K N 1.920 122.120 120.400 -0.332 0.000 2.562 33 K HA 0.187 4.507 4.320 0.000 0.000 0.218 33 K C -0.818 175.373 176.600 -0.681 0.000 1.374 33 K CA -0.194 55.862 56.287 -0.384 0.000 0.996 33 K CB 0.732 33.150 32.500 -0.137 0.000 1.127 33 K HN 0.285 nan 8.250 nan 0.000 0.603 34 L N 1.452 122.185 121.223 -0.818 0.000 2.343 34 L HA 0.531 4.871 4.340 0.000 0.000 0.278 34 L C -1.600 174.895 176.870 -0.625 0.000 0.996 34 L CA -0.485 54.024 54.840 -0.553 0.000 0.831 34 L CB 0.656 42.601 42.059 -0.190 0.000 1.232 34 L HN -0.160 nan 8.230 nan 0.000 0.413 35 F N 2.028 122.053 119.950 0.125 0.000 2.588 35 F HA 0.503 5.030 4.527 0.000 0.000 0.314 35 F C -0.067 175.752 175.800 0.030 0.000 1.069 35 F CA -0.717 57.320 58.000 0.061 0.000 0.931 35 F CB 1.622 40.634 39.000 0.020 0.000 1.260 35 F HN 0.432 nan 8.300 nan 0.000 0.465 36 Q N 3.027 122.776 119.800 -0.084 0.000 2.322 36 Q HA 0.384 4.724 4.340 0.000 0.000 0.256 36 Q C 0.446 176.365 176.000 -0.135 0.000 0.960 36 Q CA -0.197 55.306 55.803 -0.499 0.000 0.934 36 Q CB 0.933 28.870 28.738 -1.334 0.000 1.200 36 Q HN 0.915 nan 8.270 nan 0.000 0.435 37 I N 0.053 120.628 120.570 0.008 0.000 3.883 37 I HA 0.441 4.611 4.170 0.000 0.000 0.326 37 I C -0.439 175.681 176.117 0.005 0.000 1.283 37 I CA 0.051 61.366 61.300 0.025 0.000 1.161 37 I CB 0.497 38.543 38.000 0.077 0.000 1.012 37 I HN 0.442 nan 8.210 nan 0.000 0.421 38 D N -0.875 119.518 120.400 -0.012 0.000 2.783 38 D HA 0.111 4.751 4.640 0.000 0.000 0.253 38 D C 0.679 176.951 176.300 -0.047 0.000 1.206 38 D CA -0.013 53.979 54.000 -0.013 0.000 0.740 38 D CB 1.318 42.148 40.800 0.049 0.000 1.313 38 D HN -0.066 nan 8.370 nan 0.000 0.427 39 T N 0.613 115.083 114.554 -0.140 0.000 2.701 39 T HA -0.240 4.110 4.350 0.000 0.000 0.265 39 T C 0.752 175.199 174.700 -0.422 0.000 1.032 39 T CA 1.886 63.769 62.100 -0.362 0.000 1.158 39 T CB -0.405 68.113 68.868 -0.583 0.000 0.854 39 T HN 0.429 nan 8.240 nan 0.000 0.463 40 Y N 0.906 121.281 120.300 0.125 0.000 2.629 40 Y HA 0.428 4.978 4.550 0.000 0.000 0.282 40 Y C 0.136 176.136 175.900 0.167 0.000 0.994 40 Y CA -0.925 57.262 58.100 0.145 0.000 1.126 40 Y CB 0.229 38.754 38.460 0.107 0.000 1.187 40 Y HN 0.012 nan 8.280 nan 0.000 0.600 41 T N -0.904 113.829 114.554 0.299 0.000 2.932 41 T HA 0.757 5.107 4.350 0.000 0.000 0.318 41 T C 0.058 174.954 174.700 0.328 0.000 1.265 41 T CA -0.791 61.471 62.100 0.269 0.000 1.036 41 T CB 2.216 71.198 68.868 0.190 0.000 1.209 41 T HN 0.331 nan 8.240 nan 0.000 0.484 42 G N 0.722 109.710 108.800 0.314 0.000 2.798 42 G HA2 0.841 4.801 3.960 0.000 0.000 0.286 42 G HA3 0.841 4.801 3.960 0.000 0.000 0.286 42 G C -1.685 173.357 174.900 0.237 0.000 1.389 42 G CA -0.811 44.511 45.100 0.370 0.000 0.894 42 G HN 0.790 nan 8.290 nan 0.000 0.488 43 M N 0.779 120.515 119.600 0.226 0.000 2.426 43 M HA 0.463 4.943 4.480 0.000 0.000 0.289 43 M C -1.358 175.019 176.300 0.129 0.000 1.168 43 M CA -0.600 54.806 55.300 0.176 0.000 0.933 43 M CB 2.443 35.160 32.600 0.195 0.000 1.750 43 M HN 0.731 nan 8.290 nan 0.000 0.494 44 T N 2.352 116.959 114.554 0.088 0.000 2.833 44 T HA 0.599 4.949 4.350 0.000 0.000 0.297 44 T C -0.241 174.499 174.700 0.066 0.000 1.015 44 T CA -0.829 61.288 62.100 0.028 0.000 0.963 44 T CB 0.090 68.960 68.868 0.003 0.000 0.955 44 T HN 0.532 nan 8.240 nan 0.000 0.449 45 I N 0.957 121.584 120.570 0.094 0.000 3.004 45 I HA 0.815 4.985 4.170 0.000 0.000 0.287 45 I C 0.182 176.350 176.117 0.085 0.000 1.144 45 I CA -1.106 60.275 61.300 0.135 0.000 1.353 45 I CB 0.002 38.145 38.000 0.237 0.000 1.417 45 I HN 1.021 nan 8.210 nan 0.000 0.602 46 A N 2.238 125.112 122.820 0.090 0.000 2.498 46 A HA 0.655 4.975 4.320 0.000 0.000 0.305 46 A C -0.122 177.506 177.584 0.074 0.000 1.031 46 A CA 0.033 52.113 52.037 0.071 0.000 0.998 46 A CB -0.008 19.025 19.000 0.055 0.000 1.429 46 A HN 2.179 nan 8.150 nan 0.000 0.387 47 G N 0.391 109.235 108.800 0.074 0.000 1.954 47 G HA2 0.420 4.380 3.960 0.000 0.000 0.169 47 G HA3 0.420 4.380 3.960 0.000 0.000 0.169 47 G C -0.913 174.031 174.900 0.072 0.000 1.013 47 G CA 0.049 45.190 45.100 0.069 0.000 1.258 47 G HN 2.073 nan 8.290 nan 0.000 0.442 48 L N 2.860 124.128 121.223 0.075 0.000 2.278 48 L HA 0.634 4.974 4.340 0.000 0.000 0.287 48 L C 1.797 178.716 176.870 0.081 0.000 1.072 48 L CA 0.239 55.119 54.840 0.068 0.000 0.819 48 L CB 0.979 43.070 42.059 0.052 0.000 1.176 48 L HN 0.699 nan 8.230 nan 0.000 0.435 49 V N 5.821 125.784 119.914 0.082 0.000 2.227 49 V HA -0.298 3.822 4.120 0.000 0.000 0.249 49 V C 2.272 178.418 176.094 0.086 0.000 1.046 49 V CA 2.317 64.674 62.300 0.096 0.000 1.015 49 V CB -1.989 29.892 31.823 0.097 0.000 0.648 49 V HN 1.005 nan 8.190 nan 0.000 0.460 50 G N 0.063 108.899 108.800 0.061 0.000 2.839 50 G HA2 -0.423 3.537 3.960 0.000 0.000 0.221 50 G HA3 -0.423 3.537 3.960 0.000 0.000 0.221 50 G C 1.039 175.968 174.900 0.049 0.000 1.271 50 G CA 1.851 46.977 45.100 0.042 0.000 0.789 50 G HN 0.599 nan 8.290 nan 0.000 0.659 51 D N 0.844 121.263 120.400 0.033 0.000 2.230 51 D HA -0.175 4.465 4.640 0.000 0.000 0.189 51 D C 2.797 179.196 176.300 0.165 0.000 1.006 51 D CA 2.365 56.410 54.000 0.074 0.000 0.853 51 D CB -0.740 40.110 40.800 0.084 0.000 0.959 51 D HN 0.422 nan 8.370 nan 0.000 0.449 52 A N 0.620 123.531 122.820 0.152 0.000 1.894 52 A HA -0.391 3.929 4.320 0.000 0.000 0.220 52 A C 2.096 179.762 177.584 0.135 0.000 1.237 52 A CA 2.785 54.916 52.037 0.157 0.000 0.660 52 A CB -1.041 18.056 19.000 0.162 0.000 0.835 52 A HN 0.402 nan 8.150 nan 0.000 0.461 53 Q N -0.676 119.187 119.800 0.105 0.000 2.061 53 Q HA -0.154 4.186 4.340 0.000 0.000 0.204 53 Q C 2.154 178.173 176.000 0.032 0.000 0.984 53 Q CA 1.848 57.669 55.803 0.031 0.000 0.846 53 Q CB -0.692 28.059 28.738 0.021 0.000 0.902 53 Q HN 0.511 nan 8.270 nan 0.000 0.421 54 V N 1.681 121.642 119.914 0.078 0.000 2.380 54 V HA -0.272 3.848 4.120 0.000 0.000 0.251 54 V C 2.310 178.509 176.094 0.174 0.000 1.063 54 V CA 1.614 63.990 62.300 0.127 0.000 1.055 54 V CB -0.690 31.194 31.823 0.102 0.000 0.657 54 V HN 0.302 nan 8.190 nan 0.000 0.455 55 L N -0.600 120.702 121.223 0.132 0.000 1.976 55 L HA -0.153 4.187 4.340 0.000 0.000 0.209 55 L C 2.544 179.476 176.870 0.103 0.000 1.071 55 L CA 1.426 56.325 54.840 0.097 0.000 0.746 55 L CB -0.702 41.389 42.059 0.053 0.000 0.890 55 L HN 0.179 nan 8.230 nan 0.000 0.432 56 V N 0.045 119.994 119.914 0.059 0.000 2.250 56 V HA -0.402 3.718 4.120 0.000 0.000 0.253 56 V C 2.657 178.744 176.094 -0.012 0.000 1.065 56 V CA 2.142 64.441 62.300 -0.001 0.000 1.039 56 V CB -0.765 30.951 31.823 -0.178 0.000 0.647 56 V HN 0.438 nan 8.190 nan 0.000 0.446 57 R N -1.660 118.837 120.500 -0.006 0.000 2.070 57 R HA -0.177 4.163 4.340 0.000 0.000 0.233 57 R C 2.321 178.652 176.300 0.051 0.000 1.137 57 R CA 2.003 58.103 56.100 0.000 0.000 0.945 57 R CB -0.590 29.716 30.300 0.010 0.000 0.845 57 R HN 0.500 nan 8.270 nan 0.000 0.430 58 Y N 0.437 120.727 120.300 -0.017 0.000 2.241 58 Y HA -0.262 4.288 4.550 0.000 0.000 0.286 58 Y C 2.372 178.262 175.900 -0.018 0.000 1.166 58 Y CA 1.411 59.507 58.100 -0.007 0.000 1.203 58 Y CB 0.017 38.484 38.460 0.012 0.000 0.977 58 Y HN 0.044 nan 8.280 nan 0.000 0.529 59 M N -0.223 119.452 119.600 0.125 0.000 2.094 59 M HA -0.153 4.327 4.480 0.000 0.000 0.256 59 M C 2.091 178.403 176.300 0.021 0.000 1.096 59 M CA 1.482 56.818 55.300 0.060 0.000 1.133 59 M CB -1.202 31.430 32.600 0.053 0.000 1.284 59 M HN 0.024 nan 8.290 nan 0.000 0.424 60 K N 0.177 120.579 120.400 0.005 0.000 2.148 60 K HA -0.246 4.074 4.320 0.000 0.000 0.213 60 K C 1.901 178.487 176.600 -0.023 0.000 1.050 60 K CA 1.980 58.257 56.287 -0.018 0.000 0.932 60 K CB -0.473 31.997 32.500 -0.049 0.000 0.717 60 K HN 0.407 nan 8.250 nan 0.000 0.462 61 A N 1.050 123.849 122.820 -0.035 0.000 1.855 61 A HA -0.217 4.103 4.320 0.000 0.000 0.215 61 A C 2.078 179.645 177.584 -0.029 0.000 1.191 61 A CA 1.707 53.715 52.037 -0.050 0.000 0.613 61 A CB -0.438 18.505 19.000 -0.095 0.000 0.829 61 A HN 0.387 nan 8.150 nan 0.000 0.442 62 E N -0.555 119.633 120.200 -0.020 0.000 2.106 62 E HA -0.131 4.219 4.350 0.000 0.000 0.192 62 E C 1.886 178.509 176.600 0.040 0.000 0.984 62 E CA 0.828 57.230 56.400 0.002 0.000 0.806 62 E CB -0.076 29.624 29.700 0.000 0.000 0.750 62 E HN 0.397 nan 8.360 nan 0.000 0.458 63 L N 1.046 122.293 121.223 0.040 0.000 2.017 63 L HA -0.167 4.173 4.340 0.000 0.000 0.208 63 L C 2.451 179.382 176.870 0.101 0.000 1.073 63 L CA 1.860 56.749 54.840 0.081 0.000 0.745 63 L CB -1.383 40.710 42.059 0.058 0.000 0.894 63 L HN 0.337 nan 8.230 nan 0.000 0.432 64 E N 0.117 120.342 120.200 0.041 0.000 2.058 64 E HA -0.277 4.073 4.350 0.000 0.000 0.194 64 E C 2.302 178.916 176.600 0.024 0.000 0.997 64 E CA 1.340 57.749 56.400 0.015 0.000 0.801 64 E CB -0.053 29.638 29.700 -0.014 0.000 0.746 64 E HN 0.235 nan 8.360 nan 0.000 0.450 65 L N 0.577 121.820 121.223 0.033 0.000 1.978 65 L HA -0.263 4.077 4.340 0.000 0.000 0.218 65 L C 2.277 179.189 176.870 0.070 0.000 1.075 65 L CA 2.424 57.285 54.840 0.036 0.000 0.767 65 L CB -1.128 40.951 42.059 0.035 0.000 0.890 65 L HN 0.348 nan 8.230 nan 0.000 0.434 66 Y N -0.006 120.284 120.300 -0.017 0.000 2.014 66 Y HA -0.378 4.172 4.550 0.000 0.000 0.272 66 Y C 2.909 178.805 175.900 -0.006 0.000 1.164 66 Y CA 2.299 60.393 58.100 -0.009 0.000 1.114 66 Y CB -0.385 38.071 38.460 -0.006 0.000 0.961 66 Y HN 0.215 nan 8.280 nan 0.000 0.489 67 R N 0.800 121.257 120.500 -0.072 0.000 2.134 67 R HA -0.223 4.117 4.340 0.000 0.000 0.248 67 R C 2.105 178.312 176.300 -0.155 0.000 1.143 67 R CA 2.069 58.072 56.100 -0.163 0.000 0.957 67 R CB -1.078 29.205 30.300 -0.028 0.000 0.867 67 R HN 0.506 nan 8.270 nan 0.000 0.441 68 L N 1.179 122.350 121.223 -0.088 0.000 2.046 68 L HA -0.206 4.134 4.340 0.000 0.000 0.208 68 L C 2.513 179.333 176.870 -0.084 0.000 1.077 68 L CA 2.203 57.000 54.840 -0.072 0.000 0.747 68 L CB -0.998 41.035 42.059 -0.043 0.000 0.896 68 L HN 0.459 nan 8.230 nan 0.000 0.432 69 Q N -1.928 117.816 119.800 -0.095 0.000 2.339 69 Q HA -0.006 4.334 4.340 0.000 0.000 0.205 69 Q C 1.729 177.650 176.000 -0.132 0.000 0.925 69 Q CA 0.176 55.928 55.803 -0.084 0.000 0.898 69 Q CB 0.011 28.724 28.738 -0.042 0.000 1.013 69 Q HN 0.248 nan 8.270 nan 0.000 0.504 70 R N 0.806 121.149 120.500 -0.261 0.000 2.290 70 R HA 0.221 4.561 4.340 0.000 0.000 0.197 70 R C 0.197 176.335 176.300 -0.270 0.000 0.913 70 R CA 0.158 56.060 56.100 -0.331 0.000 1.040 70 R CB 0.143 30.010 30.300 -0.722 0.000 0.992 70 R HN 0.303 nan 8.270 nan 0.000 0.500 71 R N -0.122 120.243 120.500 -0.226 0.000 3.863 71 R HA -0.137 4.203 4.340 0.000 0.000 0.313 71 R C -0.437 175.794 176.300 -0.116 0.000 1.202 71 R CA 1.045 57.063 56.100 -0.136 0.000 0.852 71 R CB -2.177 28.073 30.300 -0.084 0.000 1.292 71 R HN 0.193 nan 8.270 nan 0.000 0.519 72 V N -3.368 116.434 119.914 -0.186 0.000 2.817 72 V HA 0.433 4.553 4.120 0.000 0.000 0.303 72 V C 0.054 176.129 176.094 -0.032 0.000 1.151 72 V CA -1.439 60.821 62.300 -0.067 0.000 0.929 72 V CB 2.077 33.884 31.823 -0.026 0.000 1.030 72 V HN 0.087 nan 8.190 nan 0.000 0.427 73 N N 2.622 121.396 118.700 0.123 0.000 2.237 73 N HA 0.300 5.040 4.740 0.000 0.000 0.222 73 N C -0.202 175.530 175.510 0.370 0.000 1.311 73 N CA 0.212 53.395 53.050 0.221 0.000 0.880 73 N CB 0.232 38.895 38.487 0.295 0.000 1.106 73 N HN 0.970 nan 8.380 nan 0.000 0.435 74 M N 1.091 120.915 119.600 0.373 0.000 2.264 74 M HA 0.398 4.878 4.480 0.000 0.000 0.352 74 M C -2.401 173.976 176.300 0.127 0.000 1.173 74 M CA -1.758 53.698 55.300 0.259 0.000 1.075 74 M CB 1.195 33.796 32.600 0.001 0.000 1.621 74 M HN 0.262 nan 8.290 nan 0.000 0.457 75 P HA -0.089 nan 4.420 nan 0.000 0.263 75 P C 0.614 177.920 177.300 0.010 0.000 1.175 75 P CA -0.065 63.070 63.100 0.058 0.000 0.761 75 P CB 0.252 31.959 31.700 0.012 0.000 0.794 76 I N 2.493 123.112 120.570 0.081 0.000 2.423 76 I HA -0.208 3.962 4.170 0.000 0.000 0.254 76 I C 1.937 177.906 176.117 -0.245 0.000 1.151 76 I CA 1.719 63.050 61.300 0.052 0.000 1.421 76 I CB -0.876 37.306 38.000 0.305 0.000 1.079 76 I HN 0.579 nan 8.210 nan 0.000 0.431 77 E N 0.871 120.883 120.200 -0.312 0.000 2.051 77 E HA -0.123 4.227 4.350 0.000 0.000 0.189 77 E C 2.319 178.638 176.600 -0.469 0.000 0.979 77 E CA 1.011 57.050 56.400 -0.602 0.000 0.803 77 E CB 0.107 29.653 29.700 -0.256 0.000 0.761 77 E HN 0.381 nan 8.360 nan 0.000 0.451 78 A N 0.628 123.290 122.820 -0.264 0.000 2.024 78 A HA -0.131 4.189 4.320 0.000 0.000 0.220 78 A C 2.308 179.754 177.584 -0.230 0.000 1.164 78 A CA 1.256 53.163 52.037 -0.218 0.000 0.643 78 A CB -0.490 18.401 19.000 -0.181 0.000 0.806 78 A HN 0.224 nan 8.150 nan 0.000 0.451 79 V N -0.489 119.287 119.914 -0.231 0.000 2.358 79 V HA -0.191 3.929 4.120 0.000 0.000 0.246 79 V C 2.998 178.958 176.094 -0.224 0.000 1.047 79 V CA 1.841 64.033 62.300 -0.180 0.000 1.035 79 V CB -1.065 30.693 31.823 -0.108 0.000 0.658 79 V HN 0.600 nan 8.190 nan 0.000 0.452 80 A N -0.563 122.020 122.820 -0.395 0.000 1.929 80 A HA -0.164 4.156 4.320 0.000 0.000 0.216 80 A C 2.383 179.793 177.584 -0.290 0.000 1.176 80 A CA 2.182 53.971 52.037 -0.413 0.000 0.628 80 A CB -0.800 17.639 19.000 -0.936 0.000 0.816 80 A HN 0.472 nan 8.150 nan 0.000 0.444 81 T N 0.239 114.612 114.554 -0.302 0.000 2.777 81 T HA -0.115 4.235 4.350 0.000 0.000 0.266 81 T C 1.847 176.462 174.700 -0.142 0.000 1.040 81 T CA 1.475 63.463 62.100 -0.186 0.000 1.141 81 T CB -0.354 68.414 68.868 -0.167 0.000 0.868 81 T HN 0.328 nan 8.240 nan 0.000 0.444 82 L N 1.239 122.373 121.223 -0.148 0.000 1.989 82 L HA 0.026 4.366 4.340 0.000 0.000 0.211 82 L C 2.191 178.999 176.870 -0.102 0.000 1.071 82 L CA 1.624 56.396 54.840 -0.114 0.000 0.749 82 L CB -1.083 40.909 42.059 -0.111 0.000 0.890 82 L HN 0.249 nan 8.230 nan 0.000 0.431 83 L N -1.018 120.139 121.223 -0.110 0.000 2.042 83 L HA -0.271 4.069 4.340 0.000 0.000 0.210 83 L C 2.738 179.537 176.870 -0.118 0.000 1.076 83 L CA 1.720 56.494 54.840 -0.110 0.000 0.749 83 L CB -0.439 41.564 42.059 -0.093 0.000 0.893 83 L HN 0.616 nan 8.230 nan 0.000 0.432 84 S N 0.328 115.966 115.700 -0.103 0.000 2.377 84 S HA -0.287 4.183 4.470 0.000 0.000 0.224 84 S C 1.801 176.348 174.600 -0.088 0.000 1.042 84 S CA 2.067 60.217 58.200 -0.082 0.000 1.086 84 S CB -0.428 62.730 63.200 -0.069 0.000 0.995 84 S HN 0.531 nan 8.310 nan 0.000 0.428 85 N N 1.232 119.881 118.700 -0.084 0.000 2.037 85 N HA -0.140 4.600 4.740 0.000 0.000 0.196 85 N C 1.950 177.409 175.510 -0.084 0.000 1.034 85 N CA 1.949 54.954 53.050 -0.075 0.000 0.861 85 N CB -0.630 37.817 38.487 -0.066 0.000 1.039 85 N HN 0.540 nan 8.380 nan 0.000 0.427 86 M N 0.523 120.063 119.600 -0.101 0.000 2.108 86 M HA -0.142 4.338 4.480 0.000 0.000 0.261 86 M C 2.200 178.394 176.300 -0.178 0.000 1.066 86 M CA 1.344 56.569 55.300 -0.125 0.000 1.107 86 M CB -0.346 32.163 32.600 -0.152 0.000 1.356 86 M HN 0.095 nan 8.290 nan 0.000 0.406 87 L N -0.196 120.898 121.223 -0.215 0.000 2.093 87 L HA -0.214 4.126 4.340 0.000 0.000 0.208 87 L C 2.467 179.279 176.870 -0.097 0.000 1.085 87 L CA 0.924 55.630 54.840 -0.224 0.000 0.755 87 L CB -0.672 41.267 42.059 -0.200 0.000 0.904 87 L HN 0.456 nan 8.230 nan 0.000 0.435 88 N N 0.124 118.773 118.700 -0.086 0.000 2.250 88 N HA -0.167 4.573 4.740 0.000 0.000 0.181 88 N C 1.690 177.147 175.510 -0.088 0.000 1.017 88 N CA 0.871 53.874 53.050 -0.079 0.000 0.866 88 N CB 0.104 38.545 38.487 -0.076 0.000 0.985 88 N HN 0.397 nan 8.380 nan 0.000 0.429 89 Q N 0.058 119.815 119.800 -0.070 0.000 2.449 89 Q HA -0.094 4.246 4.340 0.000 0.000 0.214 89 Q C 0.488 176.461 176.000 -0.045 0.000 0.986 89 Q CA 0.967 56.736 55.803 -0.058 0.000 0.893 89 Q CB 0.136 28.852 28.738 -0.037 0.000 0.940 89 Q HN 0.382 nan 8.270 nan 0.000 0.477 90 V N -2.918 116.983 119.914 -0.023 0.000 2.886 90 V HA 0.161 4.281 4.120 0.000 0.000 0.368 90 V C 0.579 176.698 176.094 0.041 0.000 1.313 90 V CA -0.585 61.728 62.300 0.021 0.000 1.491 90 V CB 0.334 32.215 31.823 0.098 0.000 1.345 90 V HN 0.155 nan 8.190 nan 0.000 0.646 91 K N -0.556 119.811 120.400 -0.056 0.000 2.365 91 K HA 0.039 4.359 4.320 0.000 0.000 0.199 91 K C 1.255 177.947 176.600 0.153 0.000 1.045 91 K CA 1.428 57.711 56.287 -0.007 0.000 0.962 91 K CB -0.289 32.150 32.500 -0.103 0.000 0.759 91 K HN 0.664 nan 8.250 nan 0.000 0.469 92 Y N 0.010 120.328 120.300 0.030 0.000 2.517 92 Y HA 0.187 4.737 4.550 0.000 0.000 0.281 92 Y C 0.928 176.837 175.900 0.015 0.000 1.125 92 Y CA -0.505 57.606 58.100 0.018 0.000 1.283 92 Y CB 0.584 39.051 38.460 0.012 0.000 1.042 92 Y HN 0.035 nan 8.280 nan 0.000 0.547 93 M N 1.434 121.137 119.600 0.172 0.000 3.062 93 M HA 0.260 4.740 4.480 0.000 0.000 0.270 93 M C -2.669 173.673 176.300 0.070 0.000 1.270 93 M CA -2.045 53.303 55.300 0.080 0.000 0.702 93 M CB -0.166 32.463 32.600 0.048 0.000 1.398 93 M HN -0.100 nan 8.290 nan 0.000 0.490 94 P HA 0.040 nan 4.420 nan 0.000 0.285 94 P C -1.105 176.297 177.300 0.169 0.000 1.282 94 P CA 0.235 63.460 63.100 0.209 0.000 0.778 94 P CB 0.526 32.322 31.700 0.159 0.000 1.222 95 Y N -1.047 119.251 120.300 -0.004 0.000 2.328 95 Y HA 0.233 4.783 4.550 0.000 0.000 0.333 95 Y C 1.058 176.963 175.900 0.009 0.000 0.958 95 Y CA -0.935 57.161 58.100 -0.007 0.000 1.167 95 Y CB 1.085 39.533 38.460 -0.020 0.000 1.151 95 Y HN 0.053 nan 8.280 nan 0.000 0.470 96 M N 4.359 124.024 119.600 0.108 0.000 3.235 96 M HA 0.063 4.543 4.480 0.000 0.000 0.184 96 M C 0.118 176.479 176.300 0.101 0.000 1.325 96 M CA 0.082 55.433 55.300 0.084 0.000 1.374 96 M CB -2.116 30.512 32.600 0.047 0.000 1.620 96 M HN 0.376 nan 8.290 nan 0.000 0.429 97 V N -1.181 118.814 119.914 0.135 0.000 3.234 97 V HA 0.782 4.902 4.120 0.000 0.000 0.317 97 V C -0.551 175.593 176.094 0.084 0.000 1.147 97 V CA -0.818 61.552 62.300 0.116 0.000 1.037 97 V CB 2.453 34.360 31.823 0.140 0.000 1.148 97 V HN 0.493 nan 8.190 nan 0.000 0.455 98 Q N 1.328 121.172 119.800 0.075 0.000 2.795 98 Q HA 0.503 4.843 4.340 0.000 0.000 0.220 98 Q C -2.142 173.897 176.000 0.065 0.000 0.795 98 Q CA -0.601 55.239 55.803 0.061 0.000 0.875 98 Q CB 1.343 30.116 28.738 0.058 0.000 1.467 98 Q HN 0.895 nan 8.270 nan 0.000 0.449 99 L N 0.981 122.240 121.223 0.060 0.000 2.313 99 L HA 0.759 5.099 4.340 0.000 0.000 0.268 99 L C -0.884 176.033 176.870 0.078 0.000 1.010 99 L CA -0.952 53.930 54.840 0.071 0.000 0.814 99 L CB 0.850 42.952 42.059 0.072 0.000 1.304 99 L HN 0.458 nan 8.230 nan 0.000 0.441 100 L N 1.372 122.648 121.223 0.087 0.000 2.356 100 L HA 0.660 5.000 4.340 0.000 0.000 0.277 100 L C -1.045 175.900 176.870 0.125 0.000 0.996 100 L CA -0.758 54.144 54.840 0.103 0.000 0.822 100 L CB 2.149 44.253 42.059 0.075 0.000 1.256 100 L HN 0.356 nan 8.230 nan 0.000 0.413 101 V N 2.394 122.407 119.914 0.164 0.000 2.313 101 V HA 0.646 4.766 4.120 0.000 0.000 0.278 101 V C 0.472 176.703 176.094 0.228 0.000 1.017 101 V CA -0.403 61.998 62.300 0.169 0.000 0.823 101 V CB 1.213 33.103 31.823 0.112 0.000 1.010 101 V HN 0.856 nan 8.190 nan 0.000 0.443 102 G N 2.393 111.307 108.800 0.191 0.000 2.482 102 G HA2 0.868 4.828 3.960 0.000 0.000 0.317 102 G HA3 0.868 4.828 3.960 0.000 0.000 0.317 102 G C -0.270 174.746 174.900 0.193 0.000 1.241 102 G CA -0.216 44.999 45.100 0.191 0.000 0.967 102 G HN 1.145 nan 8.290 nan 0.000 0.482 103 G N -0.680 108.239 108.800 0.199 0.000 2.320 103 G HA2 0.464 4.424 3.960 0.000 0.000 0.296 103 G HA3 0.464 4.424 3.960 0.000 0.000 0.296 103 G C -1.793 173.207 174.900 0.167 0.000 1.306 103 G CA -0.794 44.425 45.100 0.197 0.000 0.836 103 G HN 0.775 nan 8.290 nan 0.000 0.517 104 I N 0.933 121.589 120.570 0.143 0.000 2.499 104 I HA 0.377 4.547 4.170 0.000 0.000 0.288 104 I C 0.079 176.210 176.117 0.024 0.000 1.048 104 I CA -0.725 60.597 61.300 0.036 0.000 1.062 104 I CB 2.301 40.269 38.000 -0.053 0.000 1.238 104 I HN 0.803 nan 8.210 nan 0.000 0.426 105 D N 1.659 122.091 120.400 0.053 0.000 3.161 105 D HA -0.017 4.623 4.640 0.000 0.000 0.287 105 D C 1.331 177.627 176.300 -0.008 0.000 1.343 105 D CA 0.784 54.819 54.000 0.058 0.000 1.070 105 D CB 0.107 41.004 40.800 0.161 0.000 1.188 105 D HN 0.506 nan 8.370 nan 0.000 0.409 106 T N -2.960 111.609 114.554 0.025 0.000 2.954 106 T HA 0.657 5.007 4.350 0.000 0.000 0.252 106 T C 0.521 175.187 174.700 -0.056 0.000 0.983 106 T CA 0.132 62.230 62.100 -0.003 0.000 0.941 106 T CB 0.479 69.376 68.868 0.049 0.000 1.141 106 T HN 0.437 nan 8.240 nan 0.000 0.500 107 A N 1.936 124.676 122.820 -0.134 0.000 2.587 107 A HA 0.781 5.101 4.320 0.000 0.000 0.293 107 A C -3.191 174.094 177.584 -0.497 0.000 1.087 107 A CA -1.915 49.952 52.037 -0.283 0.000 0.692 107 A CB 1.196 20.029 19.000 -0.279 0.000 1.291 107 A HN 0.076 nan 8.150 nan 0.000 0.407 108 P HA 0.321 nan 4.420 nan 0.000 0.281 108 P C -1.063 176.054 177.300 -0.305 0.000 1.286 108 P CA 0.562 63.514 63.100 -0.247 0.000 0.772 108 P CB 0.404 32.035 31.700 -0.116 0.000 0.862 109 H N 1.156 120.273 119.070 0.078 0.000 2.710 109 H HA 0.617 5.173 4.556 0.000 0.000 0.361 109 H C -0.454 174.930 175.328 0.093 0.000 1.175 109 H CA -0.995 55.106 56.048 0.089 0.000 1.206 109 H CB 2.363 32.276 29.762 0.252 0.000 1.750 109 H HN 0.109 nan 8.280 nan 0.000 0.553 110 V N 2.505 122.507 119.914 0.148 0.000 2.653 110 V HA 0.193 4.313 4.120 0.000 0.000 0.298 110 V C -1.303 174.752 176.094 -0.066 0.000 1.097 110 V CA -0.598 61.762 62.300 0.100 0.000 0.908 110 V CB 1.408 33.248 31.823 0.028 0.000 1.024 110 V HN 0.471 nan 8.190 nan 0.000 0.435 111 F N 2.149 122.135 119.950 0.060 0.000 2.495 111 F HA 0.672 5.199 4.527 0.000 0.000 0.327 111 F C 0.520 176.342 175.800 0.037 0.000 1.103 111 F CA -0.506 57.517 58.000 0.039 0.000 0.949 111 F CB 2.319 41.330 39.000 0.019 0.000 1.142 111 F HN 0.388 nan 8.300 nan 0.000 0.457 112 S N 4.609 120.420 115.700 0.186 0.000 2.474 112 S HA 0.722 5.192 4.470 0.000 0.000 0.321 112 S C -0.805 173.870 174.600 0.125 0.000 1.080 112 S CA -0.446 57.830 58.200 0.127 0.000 1.106 112 S CB -0.111 63.142 63.200 0.089 0.000 0.984 112 S HN 0.475 nan 8.310 nan 0.000 0.464 113 I N 4.422 125.051 120.570 0.100 0.000 2.404 113 I HA 0.413 4.583 4.170 0.000 0.000 0.293 113 I C -0.439 175.702 176.117 0.040 0.000 0.992 113 I CA -0.971 60.367 61.300 0.064 0.000 1.149 113 I CB 1.910 39.933 38.000 0.037 0.000 1.315 113 I HN 0.585 nan 8.210 nan 0.000 0.446 114 D N 4.689 125.107 120.400 0.029 0.000 2.487 114 D HA 0.390 5.030 4.640 0.000 0.000 0.262 114 D C 0.917 177.226 176.300 0.015 0.000 1.130 114 D CA -0.802 53.214 54.000 0.027 0.000 1.038 114 D CB 1.047 41.863 40.800 0.028 0.000 1.142 114 D HN 0.500 nan 8.370 nan 0.000 0.575 115 A N -0.470 122.370 122.820 0.033 0.000 2.186 115 A HA 0.093 4.413 4.320 0.000 0.000 0.219 115 A C 1.931 179.535 177.584 0.033 0.000 1.159 115 A CA 1.843 53.908 52.037 0.047 0.000 0.680 115 A CB -1.121 17.924 19.000 0.075 0.000 0.787 115 A HN 0.636 nan 8.150 nan 0.000 0.467 116 A N -2.125 120.706 122.820 0.020 0.000 1.984 116 A HA 0.411 4.731 4.320 0.000 0.000 0.214 116 A C 1.919 179.491 177.584 -0.020 0.000 1.173 116 A CA 1.439 53.480 52.037 0.008 0.000 0.673 116 A CB -0.450 18.558 19.000 0.014 0.000 0.830 116 A HN 1.749 nan 8.150 nan 0.000 0.453 117 G N -2.266 106.520 108.800 -0.025 0.000 2.192 117 G HA2 0.021 3.981 3.960 0.000 0.000 0.193 117 G HA3 0.021 3.981 3.960 0.000 0.000 0.193 117 G C 0.633 175.521 174.900 -0.020 0.000 0.999 117 G CA 0.066 45.140 45.100 -0.042 0.000 0.659 117 G HN 1.339 nan 8.290 nan 0.000 0.503 118 G N 1.030 109.829 108.800 -0.001 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 0.409 175.334 174.900 0.042 0.000 1.153 118 G CA 0.989 46.099 45.100 0.017 0.000 0.985 118 G HN 1.512 nan 8.290 nan 0.000 0.429 119 S N 1.349 117.090 115.700 0.067 0.000 2.437 119 S HA 0.675 5.145 4.470 0.000 0.000 0.305 119 S C -0.509 174.217 174.600 0.210 0.000 1.109 119 S CA -0.754 57.535 58.200 0.148 0.000 1.099 119 S CB 2.060 65.346 63.200 0.142 0.000 1.004 119 S HN 0.404 nan 8.310 nan 0.000 0.475 120 V N 3.268 123.288 119.914 0.177 0.000 2.588 120 V HA 0.470 4.590 4.120 0.000 0.000 0.304 120 V C 0.030 176.064 176.094 -0.100 0.000 1.042 120 V CA -0.776 61.568 62.300 0.073 0.000 0.877 120 V CB 1.598 33.438 31.823 0.027 0.000 0.996 120 V HN 1.032 nan 8.190 nan 0.000 0.425 121 E N 3.016 122.989 120.200 -0.377 0.000 2.331 121 E HA 0.453 4.803 4.350 0.000 0.000 0.272 121 E C -1.063 175.354 176.600 -0.304 0.000 1.036 121 E CA -0.133 55.813 56.400 -0.756 0.000 0.864 121 E CB 1.349 30.384 29.700 -1.109 0.000 1.035 121 E HN 0.792 nan 8.360 nan 0.000 0.408 122 D N 1.933 122.200 120.400 -0.223 0.000 2.812 122 D HA 0.268 4.908 4.640 0.000 0.000 0.318 122 D C 0.694 176.961 176.300 -0.055 0.000 1.234 122 D CA -0.566 53.393 54.000 -0.069 0.000 0.989 122 D CB 0.849 41.667 40.800 0.030 0.000 1.442 122 D HN 0.448 nan 8.370 nan 0.000 0.537 123 I N -0.143 120.415 120.570 -0.021 0.000 2.235 123 I HA 0.010 4.180 4.170 0.000 0.000 0.241 123 I C 0.136 176.148 176.117 -0.174 0.000 1.085 123 I CA 0.728 61.935 61.300 -0.155 0.000 1.378 123 I CB -0.184 37.603 38.000 -0.356 0.000 1.076 123 I HN 0.316 nan 8.210 nan 0.000 0.415 124 Y N 0.285 120.434 120.300 -0.252 0.000 2.609 124 Y HA 0.854 5.404 4.550 0.000 0.000 0.342 124 Y C -0.842 174.955 175.900 -0.171 0.000 1.058 124 Y CA -3.572 54.355 58.100 -0.289 0.000 1.055 124 Y CB 0.772 38.947 38.460 -0.475 0.000 1.292 124 Y HN -0.049 nan 8.280 nan 0.000 0.476 125 A N 0.910 123.673 122.820 -0.095 0.000 2.491 125 A HA 0.589 4.909 4.320 0.000 0.000 0.293 125 A C -1.442 175.987 177.584 -0.260 0.000 1.047 125 A CA -0.434 51.535 52.037 -0.114 0.000 0.735 125 A CB 1.389 20.413 19.000 0.039 0.000 1.281 125 A HN 0.882 nan 8.150 nan 0.000 0.398 126 S N 1.747 117.184 115.700 -0.437 0.000 2.498 126 S HA 0.657 5.127 4.470 0.000 0.000 0.324 126 S C 0.115 174.713 174.600 -0.003 0.000 1.071 126 S CA 0.206 58.221 58.200 -0.309 0.000 1.113 126 S CB 0.206 63.046 63.200 -0.601 0.000 0.976 126 S HN 1.414 nan 8.310 nan 0.000 0.462 127 T N 1.672 116.230 114.554 0.006 0.000 2.837 127 T HA 0.845 5.195 4.350 0.000 0.000 0.285 127 T C 0.390 175.115 174.700 0.041 0.000 0.984 127 T CA -0.120 62.008 62.100 0.048 0.000 1.049 127 T CB 1.030 69.926 68.868 0.047 0.000 0.947 127 T HN 1.276 nan 8.240 nan 0.000 0.472 128 G N 1.441 110.273 108.800 0.053 0.000 2.375 128 G HA2 0.190 4.150 3.960 0.000 0.000 0.663 128 G HA3 0.190 4.150 3.960 0.000 0.000 0.663 128 G C 0.484 175.423 174.900 0.065 0.000 1.391 128 G CA -0.048 45.085 45.100 0.055 0.000 0.949 128 G HN 1.413 nan 8.290 nan 0.000 0.646 129 S N -0.912 114.831 115.700 0.071 0.000 2.440 129 S HA 0.070 4.540 4.470 0.000 0.000 0.240 129 S C 1.918 176.604 174.600 0.143 0.000 1.014 129 S CA 2.105 60.356 58.200 0.086 0.000 0.980 129 S CB 0.067 63.318 63.200 0.084 0.000 0.775 129 S HN 2.121 nan 8.310 nan 0.000 0.499 130 G N 0.758 109.663 108.800 0.175 0.000 3.774 130 G HA2 0.335 4.295 3.960 0.000 0.000 0.287 130 G HA3 0.335 4.295 3.960 0.000 0.000 0.287 130 G C 1.021 176.093 174.900 0.288 0.000 1.030 130 G CA 0.254 45.569 45.100 0.358 0.000 0.824 130 G HN 0.597 nan 8.290 nan 0.000 0.518 131 S N 0.927 116.699 115.700 0.119 0.000 2.428 131 S HA 0.012 4.482 4.470 0.000 0.000 0.230 131 S C -0.254 174.400 174.600 0.090 0.000 1.014 131 S CA 0.480 58.731 58.200 0.084 0.000 0.957 131 S CB -0.546 62.719 63.200 0.108 0.000 0.784 131 S HN 0.200 nan 8.310 nan 0.000 0.499 132 P HA 0.039 nan 4.420 nan 0.000 0.220 132 P C 0.679 177.810 177.300 -0.281 0.000 1.148 132 P CA 0.823 63.771 63.100 -0.253 0.000 0.803 132 P CB -0.154 31.230 31.700 -0.527 0.000 0.782 133 F N -1.364 118.614 119.950 0.047 0.000 2.149 133 F HA -0.078 4.449 4.527 0.000 0.000 0.294 133 F C 2.303 178.107 175.800 0.006 0.000 1.095 133 F CA 0.826 58.840 58.000 0.023 0.000 1.276 133 F CB -1.656 37.349 39.000 0.009 0.000 1.023 133 F HN -0.323 nan 8.300 nan 0.000 0.480 134 V N -1.171 118.832 119.914 0.149 0.000 2.469 134 V HA -0.306 3.814 4.120 0.000 0.000 0.251 134 V C 1.843 177.862 176.094 -0.125 0.000 1.064 134 V CA 1.651 63.941 62.300 -0.018 0.000 1.066 134 V CB -0.916 30.834 31.823 -0.123 0.000 0.667 134 V HN 0.317 nan 8.190 nan 0.000 0.461 135 Y N 0.973 121.204 120.300 -0.115 0.000 2.561 135 Y HA 0.144 4.694 4.550 0.000 0.000 0.291 135 Y C 2.238 178.071 175.900 -0.112 0.000 1.141 135 Y CA 0.744 58.723 58.100 -0.201 0.000 1.303 135 Y CB -0.449 37.880 38.460 -0.219 0.000 1.015 135 Y HN 0.244 nan 8.280 nan 0.000 0.547 136 G N -1.169 107.688 108.800 0.096 0.000 2.437 136 G HA2 -0.104 3.856 3.960 0.000 0.000 0.212 136 G HA3 -0.104 3.856 3.960 0.000 0.000 0.212 136 G C 1.692 176.647 174.900 0.092 0.000 1.174 136 G CA 0.855 46.008 45.100 0.087 0.000 0.811 136 G HN 0.182 nan 8.290 nan 0.000 0.537 137 V N 1.491 121.459 119.914 0.090 0.000 2.237 137 V HA -0.150 3.970 4.120 0.000 0.000 0.245 137 V C 2.898 179.057 176.094 0.109 0.000 1.046 137 V CA 1.525 63.877 62.300 0.086 0.000 1.007 137 V CB -0.782 31.083 31.823 0.071 0.000 0.638 137 V HN 0.297 nan 8.190 nan 0.000 0.445 138 L N -0.164 121.120 121.223 0.102 0.000 2.089 138 L HA -0.197 4.143 4.340 0.000 0.000 0.213 138 L C 2.333 179.412 176.870 0.347 0.000 1.079 138 L CA 1.373 56.350 54.840 0.229 0.000 0.758 138 L CB -0.594 41.520 42.059 0.092 0.000 0.891 138 L HN 0.377 nan 8.230 nan 0.000 0.433 139 E N -0.797 119.540 120.200 0.229 0.000 2.438 139 E HA -0.039 4.311 4.350 0.000 0.000 0.192 139 E C 1.090 177.790 176.600 0.167 0.000 1.110 139 E CA 0.272 56.811 56.400 0.233 0.000 0.893 139 E CB 0.292 30.087 29.700 0.159 0.000 0.990 139 E HN 0.224 nan 8.360 nan 0.000 0.490 140 S N -0.827 114.968 115.700 0.157 0.000 3.004 140 S HA 0.157 4.627 4.470 0.000 0.000 0.244 140 S C 0.581 175.241 174.600 0.101 0.000 0.870 140 S CA -0.256 58.009 58.200 0.108 0.000 1.267 140 S CB 0.216 63.465 63.200 0.083 0.000 1.208 140 S HN 0.129 nan 8.310 nan 0.000 0.624 141 Q N -0.529 119.354 119.800 0.138 0.000 1.892 141 Q HA 0.191 4.531 4.340 0.000 0.000 0.200 141 Q C -0.895 175.184 176.000 0.133 0.000 0.726 141 Q CA -0.220 55.650 55.803 0.111 0.000 0.853 141 Q CB 0.902 29.700 28.738 0.101 0.000 1.211 141 Q HN 0.595 nan 8.270 nan 0.000 0.420 142 Y N 1.295 121.634 120.300 0.066 0.000 2.299 142 Y HA 0.526 5.076 4.550 0.000 0.000 0.326 142 Y C -0.645 175.230 175.900 -0.041 0.000 1.164 142 Y CA 0.061 58.168 58.100 0.013 0.000 1.234 142 Y CB 1.591 40.052 38.460 0.003 0.000 1.219 142 Y HN -0.177 nan 8.280 nan 0.000 0.497 143 S N 3.992 119.083 115.700 -1.014 0.000 2.614 143 S HA 0.245 4.715 4.470 0.000 0.000 0.275 143 S C 0.191 174.210 174.600 -0.969 0.000 1.161 143 S CA -0.676 57.056 58.200 -0.780 0.000 0.969 143 S CB 0.974 63.967 63.200 -0.345 0.000 1.059 143 S HN 0.903 nan 8.310 nan 0.000 0.482 144 E N 2.909 122.699 120.200 -0.683 0.000 2.147 144 E HA -0.245 4.105 4.350 0.000 0.000 0.199 144 E C 1.466 177.914 176.600 -0.253 0.000 1.005 144 E CA 1.714 57.890 56.400 -0.374 0.000 0.810 144 E CB -0.033 29.568 29.700 -0.165 0.000 0.736 144 E HN 0.597 nan 8.360 nan 0.000 0.460 145 K N 0.450 120.716 120.400 -0.224 0.000 2.002 145 K HA -0.086 4.234 4.320 0.000 0.000 0.209 145 K C 0.878 177.399 176.600 -0.133 0.000 1.048 145 K CA 0.529 56.729 56.287 -0.145 0.000 0.930 145 K CB -0.336 32.093 32.500 -0.119 0.000 0.714 145 K HN 0.104 nan 8.250 nan 0.000 0.438 146 M N 2.119 121.618 119.600 -0.168 0.000 2.053 146 M HA -0.174 4.306 4.480 0.000 0.000 0.413 146 M C 0.638 176.898 176.300 -0.068 0.000 0.959 146 M CA 0.778 56.007 55.300 -0.118 0.000 0.660 146 M CB -0.611 31.905 32.600 -0.141 0.000 1.712 146 M HN 0.369 nan 8.290 nan 0.000 0.524 147 T N -0.486 114.040 114.554 -0.046 0.000 2.849 147 T HA 0.333 4.683 4.350 0.000 0.000 0.284 147 T C 1.125 175.814 174.700 -0.018 0.000 1.004 147 T CA -0.975 61.107 62.100 -0.030 0.000 1.021 147 T CB 1.087 69.940 68.868 -0.024 0.000 1.013 147 T HN 0.446 nan 8.240 nan 0.000 0.527 148 V N 1.380 121.285 119.914 -0.015 0.000 2.380 148 V HA -0.158 3.962 4.120 0.000 0.000 0.251 148 V C 2.323 178.413 176.094 -0.007 0.000 1.063 148 V CA 2.146 64.441 62.300 -0.010 0.000 1.055 148 V CB -0.708 31.108 31.823 -0.011 0.000 0.657 148 V HN 0.885 nan 8.190 nan 0.000 0.455 149 D N -0.732 119.663 120.400 -0.008 0.000 2.240 149 D HA -0.060 4.581 4.640 0.000 0.000 0.206 149 D C 2.163 178.461 176.300 -0.003 0.000 0.963 149 D CA 0.618 54.615 54.000 -0.006 0.000 0.863 149 D CB 0.023 40.819 40.800 -0.006 0.000 0.973 149 D HN 0.536 nan 8.370 nan 0.000 0.501 150 E N 0.675 120.871 120.200 -0.006 0.000 2.204 150 E HA -0.087 4.263 4.350 0.000 0.000 0.195 150 E C 2.029 178.635 176.600 0.010 0.000 0.990 150 E CA 0.724 57.121 56.400 -0.004 0.000 0.821 150 E CB -0.005 29.684 29.700 -0.018 0.000 0.750 150 E HN 0.213 nan 8.360 nan 0.000 0.477 151 G N 0.886 109.695 108.800 0.015 0.000 2.424 151 G HA2 -0.221 3.739 3.960 0.000 0.000 0.214 151 G HA3 -0.221 3.739 3.960 0.000 0.000 0.214 151 G C 1.668 176.586 174.900 0.029 0.000 1.202 151 G CA 0.341 45.465 45.100 0.040 0.000 0.793 151 G HN 0.146 nan 8.290 nan 0.000 0.534 152 V N 1.067 120.988 119.914 0.011 0.000 2.660 152 V HA -0.181 3.939 4.120 0.000 0.000 0.257 152 V C 2.382 178.480 176.094 0.005 0.000 1.088 152 V CA 2.188 64.488 62.300 0.001 0.000 1.106 152 V CB -0.257 31.562 31.823 -0.007 0.000 0.686 152 V HN 0.368 nan 8.190 nan 0.000 0.481 153 D N -0.876 119.530 120.400 0.010 0.000 2.144 153 D HA -0.064 4.576 4.640 0.000 0.000 0.207 153 D C 1.994 178.305 176.300 0.020 0.000 0.970 153 D CA 1.009 55.015 54.000 0.011 0.000 0.853 153 D CB 0.060 40.864 40.800 0.008 0.000 1.007 153 D HN 0.369 nan 8.370 nan 0.000 0.469 154 L N 1.802 123.046 121.223 0.034 0.000 1.997 154 L HA -0.221 4.119 4.340 0.000 0.000 0.216 154 L C 2.604 179.500 176.870 0.044 0.000 1.074 154 L CA 1.830 56.702 54.840 0.054 0.000 0.763 154 L CB -0.924 41.193 42.059 0.096 0.000 0.890 154 L HN 0.019 nan 8.230 nan 0.000 0.434 155 V N -1.719 118.217 119.914 0.037 0.000 2.278 155 V HA -0.332 3.788 4.120 0.000 0.000 0.251 155 V C 2.405 178.501 176.094 0.003 0.000 1.062 155 V CA 2.348 64.656 62.300 0.013 0.000 1.038 155 V CB -1.117 30.707 31.823 0.000 0.000 0.646 155 V HN 0.522 nan 8.190 nan 0.000 0.447 156 I N 0.204 120.777 120.570 0.004 0.000 2.179 156 I HA -0.199 3.971 4.170 0.000 0.000 0.242 156 I C 3.083 179.201 176.117 0.001 0.000 1.088 156 I CA 2.116 63.415 61.300 -0.002 0.000 1.357 156 I CB -0.508 37.490 38.000 -0.002 0.000 1.051 156 I HN 0.235 nan 8.210 nan 0.000 0.409 157 R N 0.833 121.339 120.500 0.009 0.000 2.185 157 R HA -0.196 4.144 4.340 0.000 0.000 0.247 157 R C 2.279 178.586 176.300 0.013 0.000 1.159 157 R CA 1.467 57.574 56.100 0.012 0.000 0.988 157 R CB -0.472 29.840 30.300 0.021 0.000 0.871 157 R HN 0.439 nan 8.270 nan 0.000 0.458 158 A N 1.313 124.142 122.820 0.014 0.000 1.832 158 A HA -0.054 4.266 4.320 0.000 0.000 0.214 158 A C 2.048 179.637 177.584 0.009 0.000 1.242 158 A CA 0.844 52.890 52.037 0.016 0.000 0.603 158 A CB -0.501 18.500 19.000 0.002 0.000 0.902 158 A HN 0.158 nan 8.150 nan 0.000 0.455 159 I N 0.952 121.521 120.570 -0.003 0.000 2.761 159 I HA -0.225 3.945 4.170 0.000 0.000 0.266 159 I C 1.914 178.019 176.117 -0.019 0.000 1.239 159 I CA 1.179 62.475 61.300 -0.007 0.000 1.451 159 I CB -0.225 37.767 38.000 -0.013 0.000 1.096 159 I HN 0.208 nan 8.210 nan 0.000 0.465 160 S N 0.231 115.919 115.700 -0.019 0.000 2.478 160 S HA 0.169 4.639 4.470 0.000 0.000 0.222 160 S C 2.068 176.640 174.600 -0.046 0.000 1.008 160 S CA 0.735 58.918 58.200 -0.029 0.000 0.928 160 S CB 0.281 63.470 63.200 -0.019 0.000 0.781 160 S HN 0.543 nan 8.310 nan 0.000 0.518 161 A N 1.271 124.065 122.820 -0.043 0.000 1.997 161 A HA 0.576 4.896 4.320 0.000 0.000 0.212 161 A C 2.204 179.693 177.584 -0.158 0.000 1.178 161 A CA 0.883 52.878 52.037 -0.071 0.000 0.698 161 A CB -0.738 18.250 19.000 -0.019 0.000 0.842 161 A HN 0.421 nan 8.150 nan 0.000 0.458 162 A N 0.690 123.449 122.820 -0.102 0.000 1.877 162 A HA -0.166 4.154 4.320 0.000 0.000 0.216 162 A C 1.953 179.396 177.584 -0.235 0.000 1.186 162 A CA 1.815 53.761 52.037 -0.151 0.000 0.620 162 A CB -0.485 18.544 19.000 0.048 0.000 0.822 162 A HN 0.465 nan 8.150 nan 0.000 0.443 163 K N -0.433 119.889 120.400 -0.129 0.000 2.519 163 K HA -0.080 4.240 4.320 0.000 0.000 0.196 163 K C 1.402 177.914 176.600 -0.147 0.000 1.041 163 K CA 0.834 57.055 56.287 -0.110 0.000 0.954 163 K CB 0.046 32.506 32.500 -0.066 0.000 0.774 163 K HN 0.399 nan 8.250 nan 0.000 0.480 164 Q N -0.443 119.230 119.800 -0.211 0.000 2.356 164 Q HA 0.090 4.430 4.340 0.000 0.000 0.205 164 Q C 1.145 176.984 176.000 -0.269 0.000 0.901 164 Q CA 0.489 56.173 55.803 -0.198 0.000 0.938 164 Q CB 0.871 29.513 28.738 -0.161 0.000 1.081 164 Q HN 0.185 nan 8.270 nan 0.000 0.517 165 R N -0.723 119.506 120.500 -0.452 0.000 2.561 165 R HA 0.111 4.451 4.340 0.000 0.000 0.213 165 R C -0.122 175.993 176.300 -0.308 0.000 0.885 165 R CA 0.044 55.851 56.100 -0.488 0.000 1.002 165 R CB 0.141 29.847 30.300 -0.991 0.000 1.432 165 R HN 0.059 nan 8.270 nan 0.000 0.651 166 D N 2.006 122.223 120.400 -0.305 0.000 2.453 166 D HA 0.016 4.656 4.640 0.000 0.000 0.223 166 D C 1.015 177.307 176.300 -0.012 0.000 1.183 166 D CA 0.039 54.033 54.000 -0.010 0.000 0.933 166 D CB 0.855 41.719 40.800 0.107 0.000 1.038 166 D HN 0.079 nan 8.370 nan 0.000 0.513 167 S N 2.321 118.023 115.700 0.004 0.000 2.488 167 S HA -0.246 4.224 4.470 0.000 0.000 0.246 167 S C 1.715 176.319 174.600 0.007 0.000 0.992 167 S CA 0.766 58.965 58.200 -0.001 0.000 0.963 167 S CB -0.116 63.090 63.200 0.011 0.000 0.754 167 S HN 0.450 nan 8.310 nan 0.000 0.519 168 A N 0.268 123.103 122.820 0.026 0.000 2.169 168 A HA 0.511 4.831 4.320 0.000 0.000 0.210 168 A C 1.079 178.677 177.584 0.023 0.000 1.168 168 A CA -0.096 51.959 52.037 0.029 0.000 0.813 168 A CB 0.151 19.180 19.000 0.048 0.000 0.861 168 A HN 0.421 nan 8.150 nan 0.000 0.481 169 S N -0.981 114.729 115.700 0.016 0.000 2.549 169 S HA 0.733 5.203 4.470 0.000 0.000 0.297 169 S C 0.178 174.772 174.600 -0.011 0.000 1.115 169 S CA 0.056 58.261 58.200 0.009 0.000 1.059 169 S CB 1.703 64.913 63.200 0.017 0.000 1.046 169 S HN 0.976 nan 8.310 nan 0.000 0.506 170 G N -0.155 108.640 108.800 -0.009 0.000 2.341 170 G HA2 0.628 4.588 3.960 0.000 0.000 0.299 170 G HA3 0.628 4.588 3.960 0.000 0.000 0.299 170 G C -0.199 174.695 174.900 -0.009 0.000 1.274 170 G CA 0.407 45.497 45.100 -0.017 0.000 0.853 170 G HN 1.458 nan 8.290 nan 0.000 0.493 171 G N -1.036 107.757 108.800 -0.011 0.000 2.527 171 G HA2 0.266 4.226 3.960 0.000 0.000 0.227 171 G HA3 0.266 4.226 3.960 0.000 0.000 0.227 171 G C 0.414 175.310 174.900 -0.007 0.000 1.291 171 G CA 0.913 46.010 45.100 -0.005 0.000 0.904 171 G HN 1.881 nan 8.290 nan 0.000 0.577 172 M N -0.265 119.332 119.600 -0.004 0.000 1.801 172 M HA 0.748 5.228 4.480 0.000 0.000 0.198 172 M C 0.531 176.826 176.300 -0.009 0.000 1.248 172 M CA 0.198 55.495 55.300 -0.005 0.000 0.893 172 M CB 0.180 32.779 32.600 -0.001 0.000 1.199 172 M HN 0.591 nan 8.290 nan 0.000 0.482 173 I N 1.397 121.961 120.570 -0.010 0.000 2.719 173 I HA 0.189 4.359 4.170 0.000 0.000 0.275 173 I C -1.136 174.972 176.117 -0.016 0.000 1.228 173 I CA -0.674 60.617 61.300 -0.015 0.000 1.035 173 I CB 0.753 38.744 38.000 -0.015 0.000 1.286 173 I HN 0.447 nan 8.210 nan 0.000 0.531 174 D N 4.365 124.753 120.400 -0.020 0.000 2.458 174 D HA 0.266 4.906 4.640 0.000 0.000 0.243 174 D C -0.363 175.920 176.300 -0.027 0.000 1.146 174 D CA 0.651 54.639 54.000 -0.020 0.000 0.877 174 D CB 1.780 42.562 40.800 -0.029 0.000 1.176 174 D HN 0.057 nan 8.370 nan 0.000 0.461 175 V N 1.213 121.113 119.914 -0.024 0.000 3.007 175 V HA 0.847 4.967 4.120 0.000 0.000 0.311 175 V C -0.030 176.027 176.094 -0.062 0.000 1.120 175 V CA -0.814 61.461 62.300 -0.041 0.000 0.980 175 V CB 1.915 33.717 31.823 -0.034 0.000 1.033 175 V HN 0.698 nan 8.190 nan 0.000 0.429 176 A N 2.280 125.028 122.820 -0.120 0.000 2.569 176 A HA 0.998 5.318 4.320 0.000 0.000 0.290 176 A C -1.650 175.790 177.584 -0.240 0.000 1.136 176 A CA -0.697 51.199 52.037 -0.237 0.000 0.710 176 A CB 2.320 21.025 19.000 -0.491 0.000 1.303 176 A HN 0.948 nan 8.150 nan 0.000 0.413 177 V N 1.031 120.777 119.914 -0.281 0.000 2.697 177 V HA 0.336 4.456 4.120 0.000 0.000 0.300 177 V C -0.989 175.013 176.094 -0.154 0.000 1.115 177 V CA -0.077 62.120 62.300 -0.173 0.000 0.912 177 V CB 1.644 33.416 31.823 -0.085 0.000 1.024 177 V HN 0.736 nan 8.190 nan 0.000 0.431 178 I N 4.187 124.697 120.570 -0.100 0.000 2.304 178 I HA 0.458 4.628 4.170 0.000 0.000 0.291 178 I C 0.068 176.200 176.117 0.026 0.000 1.018 178 I CA 0.168 61.469 61.300 0.003 0.000 1.260 178 I CB 1.631 39.669 38.000 0.064 0.000 1.390 178 I HN 0.610 nan 8.210 nan 0.000 0.475 179 T N 5.216 119.803 114.554 0.054 0.000 2.829 179 T HA 0.246 4.596 4.350 0.000 0.000 0.280 179 T C 0.838 175.550 174.700 0.020 0.000 0.999 179 T CA -0.724 61.391 62.100 0.024 0.000 0.983 179 T CB 2.236 71.118 68.868 0.023 0.000 0.968 179 T HN 0.456 nan 8.240 nan 0.000 0.446 180 R N 2.411 122.877 120.500 -0.057 0.000 2.170 180 R HA -0.089 4.251 4.340 0.000 0.000 0.242 180 R C 1.967 178.222 176.300 -0.075 0.000 1.145 180 R CA 1.677 57.682 56.100 -0.158 0.000 0.984 180 R CB -0.281 29.929 30.300 -0.151 0.000 0.869 180 R HN 0.691 nan 8.270 nan 0.000 0.455 181 K N -0.613 119.787 120.400 -0.000 0.000 2.044 181 K HA -0.055 4.265 4.320 0.000 0.000 0.204 181 K C 0.595 177.251 176.600 0.094 0.000 1.045 181 K CA 1.587 57.897 56.287 0.038 0.000 0.951 181 K CB 0.076 32.589 32.500 0.022 0.000 0.738 181 K HN 0.158 nan 8.250 nan 0.000 0.443 182 D N 0.309 120.768 120.400 0.097 0.000 2.349 182 D HA 0.100 4.740 4.640 0.000 0.000 0.214 182 D C 0.844 177.248 176.300 0.174 0.000 1.063 182 D CA 0.747 54.815 54.000 0.112 0.000 0.847 182 D CB 0.599 41.441 40.800 0.071 0.000 0.933 182 D HN 0.492 nan 8.370 nan 0.000 0.513 183 G N 1.428 110.393 108.800 0.275 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 -0.293 174.764 174.900 0.263 0.000 1.333 183 G CA -0.402 44.943 45.100 0.408 0.000 0.904 183 G HN 0.292 nan 8.290 nan 0.000 0.569 184 Y N -0.307 120.065 120.300 0.121 0.000 2.717 184 Y HA 0.387 4.937 4.550 0.000 0.000 0.330 184 Y C 0.566 176.497 175.900 0.051 0.000 1.217 184 Y CA 0.598 58.744 58.100 0.076 0.000 1.506 184 Y CB 0.406 38.895 38.460 0.048 0.000 1.268 184 Y HN 0.684 nan 8.280 nan 0.000 0.561 185 V N 7.477 127.421 119.914 0.050 0.000 2.624 185 V HA 0.142 4.262 4.120 0.000 0.000 0.294 185 V C -0.555 175.531 176.094 -0.013 0.000 1.077 185 V CA -1.093 61.272 62.300 0.108 0.000 0.905 185 V CB 1.435 33.291 31.823 0.056 0.000 1.025 185 V HN 0.762 nan 8.190 nan 0.000 0.440 186 Q N 3.953 123.831 119.800 0.132 0.000 2.293 186 Q HA 0.610 4.950 4.340 0.000 0.000 0.251 186 Q C -0.770 175.256 176.000 0.043 0.000 0.930 186 Q CA -0.513 55.336 55.803 0.078 0.000 0.893 186 Q CB 1.259 30.117 28.738 0.200 0.000 1.215 186 Q HN 0.715 nan 8.270 nan 0.000 0.425 187 L N 4.164 125.393 121.223 0.011 0.000 2.418 187 L HA 0.422 4.762 4.340 0.000 0.000 0.265 187 L C -2.027 174.855 176.870 0.020 0.000 1.143 187 L CA -2.187 52.659 54.840 0.010 0.000 0.809 187 L CB 0.066 42.123 42.059 -0.005 0.000 1.124 187 L HN 0.551 nan 8.230 nan 0.000 0.456 188 P HA 0.158 nan 4.420 nan 0.000 0.278 188 P C 0.453 177.761 177.300 0.013 0.000 1.238 188 P CA -0.350 62.761 63.100 0.018 0.000 0.794 188 P CB 0.884 32.593 31.700 0.016 0.000 0.955 189 T N 0.781 115.343 114.554 0.013 0.000 2.635 189 T HA -0.217 4.133 4.350 0.000 0.000 0.267 189 T C 1.347 176.051 174.700 0.006 0.000 1.040 189 T CA 2.106 64.211 62.100 0.009 0.000 1.156 189 T CB -0.929 67.945 68.868 0.010 0.000 0.863 189 T HN 0.647 nan 8.240 nan 0.000 0.430 190 D N 1.424 121.827 120.400 0.006 0.000 2.126 190 D HA -0.274 4.366 4.640 0.000 0.000 0.190 190 D C 2.091 178.393 176.300 0.003 0.000 1.001 190 D CA 1.722 55.725 54.000 0.004 0.000 0.841 190 D CB -0.816 39.987 40.800 0.005 0.000 0.949 190 D HN 0.490 nan 8.370 nan 0.000 0.446 191 Q N -0.042 119.761 119.800 0.004 0.000 2.135 191 Q HA -0.147 4.193 4.340 0.000 0.000 0.204 191 Q C 2.392 178.392 176.000 0.000 0.000 0.981 191 Q CA 1.140 56.944 55.803 0.002 0.000 0.856 191 Q CB 0.019 28.759 28.738 0.004 0.000 0.902 191 Q HN 0.304 nan 8.270 nan 0.000 0.425 192 I N 0.867 121.437 120.570 0.000 0.000 2.286 192 I HA -0.209 3.961 4.170 0.000 0.000 0.245 192 I C 1.991 178.107 176.117 -0.003 0.000 1.104 192 I CA 1.435 62.734 61.300 -0.002 0.000 1.397 192 I CB -1.143 36.855 38.000 -0.003 0.000 1.072 192 I HN 0.351 nan 8.210 nan 0.000 0.417 193 E N 0.793 120.992 120.200 -0.002 0.000 2.118 193 E HA -0.164 4.186 4.350 0.000 0.000 0.195 193 E C 2.305 178.903 176.600 -0.002 0.000 0.992 193 E CA 1.485 57.884 56.400 -0.002 0.000 0.804 193 E CB -0.081 29.618 29.700 -0.001 0.000 0.741 193 E HN 0.372 nan 8.360 nan 0.000 0.458 194 S N 0.964 116.663 115.700 -0.001 0.000 2.359 194 S HA -0.196 4.274 4.470 0.000 0.000 0.222 194 S C 1.832 176.430 174.600 -0.002 0.000 1.038 194 S CA 1.092 59.292 58.200 -0.001 0.000 1.051 194 S CB -0.232 62.968 63.200 -0.001 0.000 0.944 194 S HN 0.236 nan 8.310 nan 0.000 0.433 195 R N 0.917 121.416 120.500 -0.002 0.000 2.096 195 R HA -0.106 4.234 4.340 0.000 0.000 0.240 195 R C 2.245 178.543 176.300 -0.003 0.000 1.139 195 R CA 1.364 57.463 56.100 -0.002 0.000 0.952 195 R CB -1.285 29.014 30.300 -0.003 0.000 0.854 195 R HN 0.458 nan 8.270 nan 0.000 0.436 196 I N 0.760 121.328 120.570 -0.004 0.000 2.039 196 I HA -0.332 3.838 4.170 0.000 0.000 0.233 196 I C 2.716 178.830 176.117 -0.005 0.000 1.040 196 I CA 1.517 62.813 61.300 -0.005 0.000 1.308 196 I CB -0.529 37.467 38.000 -0.007 0.000 1.035 196 I HN 0.140 nan 8.210 nan 0.000 0.392 197 R N 1.025 121.522 120.500 -0.005 0.000 2.165 197 R HA -0.289 4.051 4.340 0.000 0.000 0.254 197 R C 2.290 178.588 176.300 -0.004 0.000 1.153 197 R CA 2.492 58.589 56.100 -0.004 0.000 0.971 197 R CB -0.567 29.730 30.300 -0.004 0.000 0.878 197 R HN 0.553 nan 8.270 nan 0.000 0.449 198 K N 0.703 121.101 120.400 -0.003 0.000 2.025 198 K HA -0.134 4.186 4.320 0.000 0.000 0.207 198 K C 2.036 178.635 176.600 -0.002 0.000 1.049 198 K CA 1.441 57.726 56.287 -0.002 0.000 0.933 198 K CB -0.451 32.048 32.500 -0.002 0.000 0.714 198 K HN 0.119 nan 8.250 nan 0.000 0.438 199 L N 0.095 121.316 121.223 -0.002 0.000 1.955 199 L HA -0.079 4.262 4.340 0.000 0.000 0.213 199 L C 1.648 178.516 176.870 -0.003 0.000 1.072 199 L CA 1.739 56.578 54.840 -0.002 0.000 0.755 199 L CB -0.661 41.397 42.059 -0.002 0.000 0.888 199 L HN 0.793 nan 8.230 nan 0.000 0.432 200 G N -1.286 107.511 108.800 -0.005 0.000 2.363 200 G HA2 -0.003 3.957 3.960 0.000 0.000 0.213 200 G HA3 -0.003 3.957 3.960 0.000 0.000 0.213 200 G C -0.383 174.512 174.900 -0.009 0.000 1.028 200 G CA -0.690 44.407 45.100 -0.006 0.000 0.822 200 G HN 0.054 nan 8.290 nan 0.000 0.536 201 L N 1.006 122.223 121.223 -0.010 0.000 2.400 201 L HA 0.857 5.197 4.340 0.000 0.000 0.264 201 L C 0.655 177.517 176.870 -0.014 0.000 1.061 201 L CA -1.430 53.401 54.840 -0.014 0.000 0.799 201 L CB 1.607 43.656 42.059 -0.016 0.000 1.240 201 L HN 0.309 nan 8.230 nan 0.000 0.461 202 I N 0.739 121.298 120.570 -0.017 0.000 2.468 202 I HA 0.775 4.945 4.170 0.000 0.000 0.285 202 I C -0.724 175.381 176.117 -0.018 0.000 1.039 202 I CA -0.659 60.632 61.300 -0.016 0.000 1.074 202 I CB 1.916 39.907 38.000 -0.015 0.000 1.228 202 I HN 0.676 nan 8.210 nan 0.000 0.436 203 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