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 3lm8_1_D DATA FIRST_RESID 2 DATA SEQUENCE KTINIVAGGP KNLIPDLTGY TDEHTLWIGV DKGTVTLLDA GIIPVEAFGD DATA SEQUENCE FDSITEQERR RIEKAAPALH VYQAXXDQTD LDLALDWALE KQPDIIQIFG DATA SEQUENCE ITGGRADHFL GNIQLLYKGV KTNIKIRLID KQNHIQXFPP GEYDIEKDEN DATA SEQUENCE KRYISFIPFS EDIHELTLTG FKYPLNNCHI TLGSTLCISN ELIHSRGTFS DATA SEQUENCE FVKGILIXIR STDL 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.591 176.600 -0.015 0.000 0.988 2 K CA 0.000 56.281 56.287 -0.010 0.000 0.838 2 K CB 0.000 32.486 32.500 -0.024 0.000 1.064 3 T N 4.223 118.775 114.554 -0.003 0.000 2.848 3 T HA 0.518 4.866 4.350 -0.002 0.000 0.285 3 T C -0.361 174.288 174.700 -0.084 0.000 0.995 3 T CA -0.596 61.477 62.100 -0.044 0.000 0.970 3 T CB 0.926 69.770 68.868 -0.041 0.000 0.976 3 T HN 0.390 nan 8.240 nan 0.000 0.441 4 I N 3.681 124.199 120.570 -0.086 0.000 2.382 4 I HA 0.326 4.495 4.170 -0.002 0.000 0.285 4 I C -0.513 175.537 176.117 -0.112 0.000 1.007 4 I CA -0.921 60.335 61.300 -0.074 0.000 1.142 4 I CB 1.151 39.158 38.000 0.012 0.000 1.289 4 I HN 0.454 nan 8.210 nan 0.000 0.453 5 N N 7.623 126.172 118.700 -0.251 0.000 2.438 5 N HA 0.529 5.268 4.740 -0.002 0.000 0.282 5 N C -0.676 174.867 175.510 0.055 0.000 1.037 5 N CA -0.231 52.706 53.050 -0.188 0.000 0.942 5 N CB 1.854 39.827 38.487 -0.856 0.000 1.136 5 N HN 0.439 nan 8.380 nan 0.000 0.481 6 I N 1.735 122.411 120.570 0.177 0.000 2.382 6 I HA 0.275 4.444 4.170 -0.002 0.000 0.286 6 I C -0.496 175.801 176.117 0.301 0.000 1.002 6 I CA -0.953 60.458 61.300 0.184 0.000 1.135 6 I CB 1.480 39.511 38.000 0.052 0.000 1.288 6 I HN -0.020 nan 8.210 nan 0.000 0.448 7 V N 6.123 126.212 119.914 0.293 0.000 2.350 7 V HA 0.571 4.690 4.120 -0.002 0.000 0.276 7 V C 0.668 176.851 176.094 0.148 0.000 1.028 7 V CA -0.338 62.114 62.300 0.254 0.000 0.860 7 V CB 1.150 33.082 31.823 0.181 0.000 0.990 7 V HN 0.870 nan 8.190 nan 0.000 0.453 8 A N 3.878 126.770 122.820 0.120 0.000 2.274 8 A HA 0.710 5.029 4.320 -0.002 0.000 0.297 8 A C 1.479 179.099 177.584 0.060 0.000 1.191 8 A CA 0.123 52.203 52.037 0.072 0.000 0.889 8 A CB 0.248 19.272 19.000 0.040 0.000 1.294 8 A HN 0.977 nan 8.150 nan 0.000 0.506 9 G N -0.539 108.286 108.800 0.041 0.000 3.210 9 G HA2 0.395 4.354 3.960 -0.002 0.000 0.220 9 G HA3 0.395 4.354 3.960 -0.002 0.000 0.220 9 G C 0.720 175.636 174.900 0.027 0.000 1.200 9 G CA 0.542 45.661 45.100 0.031 0.000 0.834 9 G HN 1.054 nan 8.290 nan 0.000 0.524 10 G N 0.341 109.163 108.800 0.036 0.000 2.716 10 G HA2 0.387 4.346 3.960 -0.002 0.000 0.251 10 G HA3 0.387 4.346 3.960 -0.002 0.000 0.251 10 G C -2.444 172.476 174.900 0.034 0.000 1.224 10 G CA -0.768 44.355 45.100 0.038 0.000 0.891 10 G HN 0.102 nan 8.290 nan 0.000 0.561 11 P HA 0.209 nan 4.420 nan 0.000 0.271 11 P C 0.332 177.649 177.300 0.028 0.000 1.216 11 P CA -0.288 62.827 63.100 0.026 0.000 0.771 11 P CB 0.985 32.701 31.700 0.027 0.000 0.864 12 K N 2.452 122.861 120.400 0.015 0.000 2.113 12 K HA -0.241 4.078 4.320 -0.002 0.000 0.208 12 K C 1.469 178.081 176.600 0.020 0.000 1.047 12 K CA 2.194 58.486 56.287 0.008 0.000 0.928 12 K CB -0.642 31.853 32.500 -0.007 0.000 0.716 12 K HN 0.571 nan 8.250 nan 0.000 0.446 13 N N 0.193 118.907 118.700 0.023 0.000 2.453 13 N HA -0.142 4.597 4.740 -0.002 0.000 0.183 13 N C 1.118 176.655 175.510 0.044 0.000 1.041 13 N CA 0.830 53.898 53.050 0.029 0.000 0.900 13 N CB -0.061 38.441 38.487 0.024 0.000 0.961 13 N HN 0.016 nan 8.380 nan 0.000 0.443 14 L N 0.030 121.284 121.223 0.051 0.000 2.640 14 L HA 0.434 4.773 4.340 -0.002 0.000 0.230 14 L C -0.342 176.582 176.870 0.090 0.000 1.123 14 L CA -0.072 54.809 54.840 0.068 0.000 0.900 14 L CB 0.079 42.177 42.059 0.066 0.000 1.146 14 L HN 0.205 nan 8.230 nan 0.000 0.484 15 I N 1.654 122.272 120.570 0.081 0.000 2.354 15 I HA 0.311 4.480 4.170 -0.002 0.000 0.292 15 I C -1.832 174.337 176.117 0.087 0.000 0.989 15 I CA -1.928 59.431 61.300 0.098 0.000 1.188 15 I CB 1.454 39.489 38.000 0.058 0.000 1.342 15 I HN -0.040 nan 8.210 nan 0.000 0.457 16 P HA -0.064 nan 4.420 nan 0.000 0.271 16 P C -0.576 176.769 177.300 0.074 0.000 1.244 16 P CA -0.221 62.968 63.100 0.148 0.000 0.793 16 P CB 0.666 32.533 31.700 0.278 0.000 0.984 17 D N 0.928 121.400 120.400 0.120 0.000 2.357 17 D HA 0.012 4.651 4.640 -0.002 0.000 0.265 17 D C 1.425 177.784 176.300 0.097 0.000 1.334 17 D CA 0.097 54.141 54.000 0.074 0.000 0.984 17 D CB 0.027 40.879 40.800 0.087 0.000 1.077 17 D HN 0.218 nan 8.370 nan 0.000 0.514 18 L N 2.781 123.965 121.223 -0.065 0.000 2.129 18 L HA -0.220 4.119 4.340 -0.002 0.000 0.212 18 L C 2.370 179.239 176.870 -0.001 0.000 1.087 18 L CA 1.007 55.754 54.840 -0.155 0.000 0.757 18 L CB -0.524 41.260 42.059 -0.459 0.000 0.896 18 L HN 0.371 nan 8.230 nan 0.000 0.434 19 T N -0.303 114.236 114.554 -0.024 0.000 2.778 19 T HA -0.170 4.179 4.350 -0.002 0.000 0.269 19 T C 1.793 176.559 174.700 0.110 0.000 1.050 19 T CA 1.395 63.496 62.100 0.002 0.000 1.137 19 T CB -0.502 68.358 68.868 -0.014 0.000 0.860 19 T HN 0.610 nan 8.240 nan 0.000 0.468 20 G N -0.751 108.155 108.800 0.176 0.000 2.534 20 G HA2 -0.107 3.852 3.960 -0.002 0.000 0.217 20 G HA3 -0.107 3.852 3.960 -0.002 0.000 0.217 20 G C 0.961 175.946 174.900 0.142 0.000 1.128 20 G CA 0.109 45.295 45.100 0.144 0.000 0.784 20 G HN 0.552 nan 8.290 nan 0.000 0.542 21 Y N 1.216 121.627 120.300 0.184 0.000 2.482 21 Y HA 0.126 4.675 4.550 -0.002 0.000 0.270 21 Y C 1.801 177.928 175.900 0.378 0.000 1.152 21 Y CA 0.182 58.448 58.100 0.276 0.000 1.292 21 Y CB 0.205 38.877 38.460 0.354 0.000 1.070 21 Y HN 0.089 nan 8.280 nan 0.000 0.528 22 T N -0.744 114.105 114.554 0.491 0.000 2.867 22 T HA 0.187 4.536 4.350 -0.002 0.000 0.297 22 T C -0.534 174.326 174.700 0.266 0.000 0.989 22 T CA -0.334 62.032 62.100 0.444 0.000 1.159 22 T CB 1.125 70.118 68.868 0.209 0.000 0.928 22 T HN 0.243 nan 8.240 nan 0.000 0.538 23 D N 0.935 121.484 120.400 0.249 0.000 2.609 23 D HA 0.239 4.878 4.640 -0.002 0.000 0.239 23 D C 0.713 177.035 176.300 0.037 0.000 1.229 23 D CA -0.787 53.281 54.000 0.113 0.000 0.808 23 D CB 1.513 42.374 40.800 0.102 0.000 1.448 23 D HN 0.543 nan 8.370 nan 0.000 0.433 24 E N -0.243 119.896 120.200 -0.101 0.000 2.209 24 E HA -0.163 4.186 4.350 -0.002 0.000 0.196 24 E C 0.526 176.878 176.600 -0.414 0.000 0.993 24 E CA 0.981 57.207 56.400 -0.291 0.000 0.819 24 E CB -0.022 29.396 29.700 -0.469 0.000 0.745 24 E HN 0.423 nan 8.360 nan 0.000 0.477 25 H N -0.488 118.608 119.070 0.043 0.000 2.528 25 H HA 0.235 4.790 4.556 -0.002 0.000 0.282 25 H C -0.247 175.080 175.328 -0.001 0.000 1.097 25 H CA 0.106 56.167 56.048 0.021 0.000 1.121 25 H CB 0.550 30.318 29.762 0.010 0.000 1.590 25 H HN -0.097 nan 8.280 nan 0.000 0.553 26 T N 2.886 117.468 114.554 0.047 0.000 2.770 26 T HA 0.409 4.758 4.350 -0.002 0.000 0.283 26 T C 0.436 175.089 174.700 -0.079 0.000 0.988 26 T CA -0.495 61.566 62.100 -0.065 0.000 0.957 26 T CB 1.339 70.131 68.868 -0.127 0.000 0.930 26 T HN 0.108 nan 8.240 nan 0.000 0.443 27 L N 3.241 124.406 121.223 -0.097 0.000 2.307 27 L HA 0.572 4.911 4.340 -0.002 0.000 0.282 27 L C -0.825 176.007 176.870 -0.062 0.000 1.051 27 L CA -0.867 53.998 54.840 0.042 0.000 0.804 27 L CB 1.212 43.359 42.059 0.147 0.000 1.197 27 L HN 0.615 nan 8.230 nan 0.000 0.431 28 W N 4.706 126.070 121.300 0.107 0.000 2.529 28 W HA 0.658 5.317 4.660 -0.002 0.000 0.321 28 W C -0.218 176.338 176.519 0.062 0.000 1.047 28 W CA -0.455 56.936 57.345 0.077 0.000 1.216 28 W CB 1.482 30.958 29.460 0.027 0.000 1.357 28 W HN 0.233 nan 8.180 nan 0.000 0.489 29 I N 1.010 121.751 120.570 0.285 0.000 2.608 29 I HA 0.994 5.163 4.170 -0.002 0.000 0.295 29 I C 0.149 176.380 176.117 0.190 0.000 1.049 29 I CA -1.068 60.332 61.300 0.168 0.000 1.063 29 I CB 1.931 39.974 38.000 0.073 0.000 1.248 29 I HN 0.474 nan 8.210 nan 0.000 0.424 30 G N 3.934 112.833 108.800 0.166 0.000 2.441 30 G HA2 0.681 4.640 3.960 -0.002 0.000 0.334 30 G HA3 0.681 4.640 3.960 -0.002 0.000 0.334 30 G C -1.165 173.851 174.900 0.194 0.000 1.161 30 G CA -0.769 44.423 45.100 0.153 0.000 0.935 30 G HN 0.536 nan 8.290 nan 0.000 0.488 31 V N 1.341 121.342 119.914 0.145 0.000 2.623 31 V HA 0.417 4.536 4.120 -0.002 0.000 0.304 31 V C 0.069 176.226 176.094 0.105 0.000 1.054 31 V CA -0.398 61.988 62.300 0.144 0.000 0.882 31 V CB 1.224 33.101 31.823 0.090 0.000 1.002 31 V HN 1.029 nan 8.190 nan 0.000 0.424 32 D N 2.189 122.657 120.400 0.113 0.000 3.229 32 D HA -0.240 4.398 4.640 -0.002 0.000 0.214 32 D C 1.282 177.623 176.300 0.069 0.000 1.556 32 D CA 1.733 55.787 54.000 0.090 0.000 1.086 32 D CB -0.060 40.778 40.800 0.063 0.000 0.676 32 D HN 0.722 nan 8.370 nan 0.000 0.791 33 K N 0.228 120.654 120.400 0.043 0.000 2.520 33 K HA -0.098 4.221 4.320 -0.002 0.000 0.197 33 K C 1.960 178.572 176.600 0.019 0.000 1.044 33 K CA 0.943 57.241 56.287 0.018 0.000 0.938 33 K CB -0.462 32.041 32.500 0.006 0.000 0.767 33 K HN 0.481 nan 8.250 nan 0.000 0.481 34 G N 1.360 110.184 108.800 0.040 0.000 2.450 34 G HA2 -0.326 3.633 3.960 -0.002 0.000 0.220 34 G HA3 -0.326 3.633 3.960 -0.002 0.000 0.220 34 G C 1.604 176.523 174.900 0.032 0.000 1.130 34 G CA 1.625 46.752 45.100 0.045 0.000 0.760 34 G HN 0.471 nan 8.290 nan 0.000 0.557 35 T N -1.295 113.282 114.554 0.039 0.000 2.896 35 T HA -0.022 4.327 4.350 -0.002 0.000 0.263 35 T C 2.293 176.984 174.700 -0.015 0.000 1.050 35 T CA 1.282 63.396 62.100 0.023 0.000 1.140 35 T CB -0.312 68.582 68.868 0.043 0.000 0.877 35 T HN 0.016 nan 8.240 nan 0.000 0.457 36 V N 1.922 121.826 119.914 -0.017 0.000 2.490 36 V HA -0.141 3.978 4.120 -0.002 0.000 0.250 36 V C 2.980 179.042 176.094 -0.053 0.000 1.061 36 V CA 2.215 64.490 62.300 -0.041 0.000 1.064 36 V CB -1.241 30.555 31.823 -0.044 0.000 0.670 36 V HN 0.583 nan 8.190 nan 0.000 0.461 37 T N -0.007 114.518 114.554 -0.049 0.000 2.942 37 T HA 0.023 4.372 4.350 -0.002 0.000 0.265 37 T C 1.834 176.463 174.700 -0.118 0.000 1.062 37 T CA 1.006 63.064 62.100 -0.069 0.000 1.139 37 T CB -0.127 68.710 68.868 -0.052 0.000 0.883 37 T HN 0.278 nan 8.240 nan 0.000 0.468 38 L N 0.136 121.284 121.223 -0.125 0.000 1.988 38 L HA -0.063 4.276 4.340 -0.002 0.000 0.207 38 L C 2.251 179.007 176.870 -0.190 0.000 1.071 38 L CA 0.870 55.585 54.840 -0.209 0.000 0.744 38 L CB -0.596 41.368 42.059 -0.159 0.000 0.893 38 L HN 0.184 nan 8.230 nan 0.000 0.433 39 L N 0.575 121.724 121.223 -0.123 0.000 1.952 39 L HA -0.317 4.022 4.340 -0.002 0.000 0.231 39 L C 2.237 179.044 176.870 -0.105 0.000 1.088 39 L CA 2.372 57.151 54.840 -0.102 0.000 0.802 39 L CB -1.059 40.958 42.059 -0.070 0.000 0.903 39 L HN 0.481 nan 8.230 nan 0.000 0.439 40 D N -0.899 119.448 120.400 -0.089 0.000 2.393 40 D HA -0.156 4.483 4.640 -0.002 0.000 0.220 40 D C 1.642 177.886 176.300 -0.094 0.000 0.974 40 D CA 1.118 55.070 54.000 -0.079 0.000 0.931 40 D CB -0.423 40.338 40.800 -0.065 0.000 0.889 40 D HN 0.397 nan 8.370 nan 0.000 0.512 41 A N -0.479 122.263 122.820 -0.130 0.000 2.147 41 A HA 0.534 4.853 4.320 -0.002 0.000 0.211 41 A C 2.039 179.527 177.584 -0.160 0.000 1.160 41 A CA 0.765 52.709 52.037 -0.154 0.000 0.781 41 A CB -0.069 18.799 19.000 -0.221 0.000 0.842 41 A HN 0.538 nan 8.150 nan 0.000 0.475 42 G N -1.306 107.401 108.800 -0.155 0.000 2.192 42 G HA2 -0.143 3.816 3.960 -0.002 0.000 0.193 42 G HA3 -0.143 3.816 3.960 -0.002 0.000 0.193 42 G C 0.043 174.840 174.900 -0.172 0.000 0.999 42 G CA 0.006 45.024 45.100 -0.136 0.000 0.659 42 G HN 0.381 nan 8.290 nan 0.000 0.503 43 I N 2.669 123.083 120.570 -0.259 0.000 2.359 43 I HA 0.430 4.598 4.170 -0.002 0.000 0.294 43 I C 0.120 176.109 176.117 -0.213 0.000 0.987 43 I CA -1.127 59.977 61.300 -0.325 0.000 1.225 43 I CB 1.371 38.948 38.000 -0.705 0.000 1.366 43 I HN -0.122 nan 8.210 nan 0.000 0.466 44 I N 7.702 128.202 120.570 -0.117 0.000 2.315 44 I HA 0.332 4.501 4.170 -0.002 0.000 0.291 44 I C -2.115 174.011 176.117 0.014 0.000 1.006 44 I CA -2.407 58.867 61.300 -0.044 0.000 1.265 44 I CB 0.503 38.496 38.000 -0.012 0.000 1.387 44 I HN 0.225 nan 8.210 nan 0.000 0.475 45 P HA 0.098 nan 4.420 nan 0.000 0.274 45 P C 1.069 178.412 177.300 0.073 0.000 1.231 45 P CA -0.346 62.812 63.100 0.097 0.000 0.790 45 P CB 0.859 32.600 31.700 0.067 0.000 0.951 46 V N -1.889 118.081 119.914 0.094 0.000 2.871 46 V HA 0.118 4.237 4.120 -0.002 0.000 0.256 46 V C 0.454 176.508 176.094 -0.066 0.000 1.082 46 V CA 1.240 63.580 62.300 0.067 0.000 1.105 46 V CB -0.792 31.133 31.823 0.171 0.000 0.713 46 V HN 0.421 nan 8.190 nan 0.000 0.473 47 E N -0.429 119.664 120.200 -0.179 0.000 2.401 47 E HA 0.776 5.124 4.350 -0.002 0.000 0.280 47 E C -1.105 175.313 176.600 -0.303 0.000 1.039 47 E CA 0.019 56.184 56.400 -0.392 0.000 0.814 47 E CB 2.201 31.363 29.700 -0.897 0.000 1.275 47 E HN 0.384 nan 8.360 nan 0.000 0.448 48 A N 1.227 123.788 122.820 -0.432 0.000 2.454 48 A HA 0.871 5.189 4.320 -0.002 0.000 0.302 48 A C -1.556 175.700 177.584 -0.547 0.000 1.079 48 A CA -0.581 51.320 52.037 -0.226 0.000 0.731 48 A CB 0.861 19.829 19.000 -0.053 0.000 1.299 48 A HN 0.361 nan 8.150 nan 0.000 0.413 49 F N 0.465 120.390 119.950 -0.041 0.000 2.547 49 F HA 0.771 5.297 4.527 -0.002 0.000 0.316 49 F C 0.715 176.537 175.800 0.036 0.000 1.121 49 F CA 0.360 58.361 58.000 0.000 0.000 0.911 49 F CB 2.483 41.460 39.000 -0.037 0.000 1.179 49 F HN 1.230 nan 8.300 nan 0.000 0.443 50 G N 1.996 110.900 108.800 0.174 0.000 2.350 50 G HA2 0.311 4.270 3.960 -0.002 0.000 0.282 50 G HA3 0.311 4.270 3.960 -0.002 0.000 0.282 50 G C -2.319 172.634 174.900 0.089 0.000 1.314 50 G CA -0.981 44.201 45.100 0.137 0.000 0.915 50 G HN 0.404 nan 8.290 nan 0.000 0.499 51 D N -1.031 119.437 120.400 0.114 0.000 2.374 51 D HA 0.575 5.214 4.640 -0.002 0.000 0.239 51 D C 0.310 176.776 176.300 0.276 0.000 0.991 51 D CA -0.631 53.431 54.000 0.104 0.000 0.960 51 D CB 1.544 42.394 40.800 0.084 0.000 1.284 51 D HN 0.241 nan 8.370 nan 0.000 0.512 52 F N 0.289 120.240 119.950 0.001 0.000 2.765 52 F HA -0.020 4.506 4.527 -0.002 0.000 0.302 52 F C 1.459 177.258 175.800 -0.001 0.000 1.111 52 F CA -0.359 57.638 58.000 -0.004 0.000 1.359 52 F CB 0.654 39.646 39.000 -0.013 0.000 1.097 52 F HN 0.129 nan 8.300 nan 0.000 0.577 53 D N 0.217 120.726 120.400 0.182 0.000 2.133 53 D HA -0.171 4.468 4.640 -0.002 0.000 0.195 53 D C 1.775 178.115 176.300 0.066 0.000 0.997 53 D CA 1.476 55.535 54.000 0.100 0.000 0.840 53 D CB -0.119 40.726 40.800 0.075 0.000 0.947 53 D HN 0.134 nan 8.370 nan 0.000 0.452 54 S N 0.089 115.829 115.700 0.066 0.000 2.605 54 S HA 0.108 4.577 4.470 -0.002 0.000 0.217 54 S C 0.721 175.320 174.600 -0.002 0.000 0.958 54 S CA -0.364 57.855 58.200 0.032 0.000 0.919 54 S CB 0.010 63.232 63.200 0.038 0.000 0.780 54 S HN 0.253 nan 8.310 nan 0.000 0.507 55 I N -0.122 120.429 120.570 -0.032 0.000 2.441 55 I HA 0.595 4.764 4.170 -0.002 0.000 0.295 55 I C 0.404 176.436 176.117 -0.142 0.000 0.994 55 I CA -0.778 60.447 61.300 -0.127 0.000 1.144 55 I CB 0.918 38.747 38.000 -0.285 0.000 1.314 55 I HN -0.056 nan 8.210 nan 0.000 0.445 56 T N 1.129 115.608 114.554 -0.125 0.000 2.771 56 T HA 0.353 4.702 4.350 -0.002 0.000 0.290 56 T C 0.877 175.499 174.700 -0.131 0.000 1.005 56 T CA -0.169 61.870 62.100 -0.101 0.000 0.944 56 T CB 0.654 69.479 68.868 -0.072 0.000 1.147 56 T HN 0.646 nan 8.240 nan 0.000 0.534 57 E N 0.327 120.473 120.200 -0.091 0.000 2.015 57 E HA -0.127 4.222 4.350 -0.002 0.000 0.191 57 E C 2.452 178.994 176.600 -0.096 0.000 0.991 57 E CA 1.237 57.584 56.400 -0.088 0.000 0.802 57 E CB -0.493 29.174 29.700 -0.055 0.000 0.759 57 E HN 0.592 nan 8.360 nan 0.000 0.447 58 Q N 0.892 120.645 119.800 -0.078 0.000 2.029 58 Q HA -0.212 4.127 4.340 -0.002 0.000 0.209 58 Q C 2.161 178.104 176.000 -0.095 0.000 0.999 58 Q CA 1.537 57.297 55.803 -0.072 0.000 0.857 58 Q CB -0.558 28.145 28.738 -0.058 0.000 0.926 58 Q HN 0.449 nan 8.270 nan 0.000 0.415 59 E N 0.363 120.496 120.200 -0.113 0.000 2.070 59 E HA -0.222 4.127 4.350 -0.002 0.000 0.197 59 E C 2.151 178.632 176.600 -0.198 0.000 1.004 59 E CA 1.215 57.532 56.400 -0.139 0.000 0.805 59 E CB -0.177 29.435 29.700 -0.147 0.000 0.744 59 E HN 0.207 nan 8.360 nan 0.000 0.451 60 R N 0.524 120.861 120.500 -0.271 0.000 2.096 60 R HA -0.155 4.184 4.340 -0.002 0.000 0.235 60 R C 2.280 178.473 176.300 -0.178 0.000 1.127 60 R CA 1.287 57.171 56.100 -0.360 0.000 0.968 60 R CB 0.069 30.133 30.300 -0.393 0.000 0.861 60 R HN -0.081 nan 8.270 nan 0.000 0.440 61 R N 0.290 120.717 120.500 -0.122 0.000 2.061 61 R HA 0.025 4.364 4.340 -0.002 0.000 0.230 61 R C 2.189 178.452 176.300 -0.061 0.000 1.140 61 R CA 1.627 57.684 56.100 -0.072 0.000 0.940 61 R CB -0.239 30.026 30.300 -0.059 0.000 0.839 61 R HN 0.107 nan 8.270 nan 0.000 0.429 62 R N -0.046 120.414 120.500 -0.066 0.000 2.170 62 R HA -0.139 4.199 4.340 -0.002 0.000 0.242 62 R C 2.147 178.417 176.300 -0.050 0.000 1.145 62 R CA 1.534 57.601 56.100 -0.055 0.000 0.984 62 R CB -0.438 29.827 30.300 -0.059 0.000 0.869 62 R HN 0.301 nan 8.270 nan 0.000 0.455 63 I N 0.620 121.153 120.570 -0.061 0.000 2.086 63 I HA -0.281 3.888 4.170 -0.002 0.000 0.233 63 I C 2.016 178.127 176.117 -0.011 0.000 1.060 63 I CA 1.512 62.790 61.300 -0.036 0.000 1.326 63 I CB -0.335 37.640 38.000 -0.042 0.000 1.067 63 I HN 0.174 nan 8.210 nan 0.000 0.398 64 E N 0.726 120.925 120.200 -0.002 0.000 2.108 64 E HA -0.351 3.998 4.350 -0.002 0.000 0.203 64 E C 2.071 178.670 176.600 -0.002 0.000 1.022 64 E CA 1.859 58.265 56.400 0.010 0.000 0.823 64 E CB -0.249 29.457 29.700 0.011 0.000 0.744 64 E HN 0.320 nan 8.360 nan 0.000 0.456 65 K N -0.194 120.198 120.400 -0.013 0.000 2.280 65 K HA -0.117 4.202 4.320 -0.002 0.000 0.202 65 K C 1.606 178.197 176.600 -0.015 0.000 1.047 65 K CA 1.206 57.484 56.287 -0.015 0.000 0.942 65 K CB 0.087 32.574 32.500 -0.022 0.000 0.739 65 K HN 0.170 nan 8.250 nan 0.000 0.457 66 A N -0.583 122.228 122.820 -0.016 0.000 2.074 66 A HA 0.416 4.735 4.320 -0.002 0.000 0.200 66 A C 0.861 178.439 177.584 -0.010 0.000 1.335 66 A CA 0.327 52.354 52.037 -0.017 0.000 0.922 66 A CB 0.680 19.663 19.000 -0.027 0.000 0.972 66 A HN 0.192 nan 8.150 nan 0.000 0.475 67 A N 0.526 123.344 122.820 -0.003 0.000 3.297 67 A HA 0.567 4.886 4.320 -0.002 0.000 0.304 67 A C -1.488 176.104 177.584 0.013 0.000 0.963 67 A CA -0.737 51.303 52.037 0.006 0.000 0.935 67 A CB 0.248 19.252 19.000 0.007 0.000 1.093 67 A HN 0.180 nan 8.150 nan 0.000 0.480 68 P HA -0.159 nan 4.420 nan 0.000 0.218 68 P C 1.119 178.425 177.300 0.011 0.000 1.148 68 P CA 1.833 64.939 63.100 0.011 0.000 0.822 68 P CB 0.290 31.994 31.700 0.007 0.000 0.784 69 A N -0.998 121.832 122.820 0.016 0.000 2.275 69 A HA 0.169 4.487 4.320 -0.002 0.000 0.212 69 A C 0.948 178.552 177.584 0.033 0.000 1.201 69 A CA -0.327 51.724 52.037 0.023 0.000 0.843 69 A CB -0.946 18.072 19.000 0.030 0.000 0.873 69 A HN 0.183 nan 8.150 nan 0.000 0.492 70 L N 1.044 122.283 121.223 0.026 0.000 2.455 70 L HA 0.130 4.468 4.340 -0.002 0.000 0.272 70 L C 0.248 177.136 176.870 0.030 0.000 1.174 70 L CA 0.317 55.175 54.840 0.030 0.000 0.869 70 L CB 0.017 42.088 42.059 0.019 0.000 1.130 70 L HN 0.420 nan 8.230 nan 0.000 0.474 71 H N 4.580 123.631 119.070 -0.032 0.000 2.467 71 H HA 0.466 5.021 4.556 -0.002 0.000 0.331 71 H C -1.328 173.963 175.328 -0.062 0.000 1.120 71 H CA -0.581 55.458 56.048 -0.015 0.000 1.270 71 H CB 1.584 31.403 29.762 0.096 0.000 1.466 71 H HN 0.448 nan 8.280 nan 0.000 0.504 72 V N 6.964 126.888 119.914 0.017 0.000 2.349 72 V HA 0.111 4.230 4.120 -0.002 0.000 0.284 72 V C -0.789 175.377 176.094 0.120 0.000 1.014 72 V CA -0.813 61.483 62.300 -0.007 0.000 0.826 72 V CB 0.334 32.049 31.823 -0.181 0.000 1.009 72 V HN 0.551 nan 8.190 nan 0.000 0.431 73 Y N 2.799 122.938 120.300 -0.268 0.000 2.335 73 Y HA 0.403 4.951 4.550 -0.002 0.000 0.331 73 Y C 0.798 176.646 175.900 -0.087 0.000 1.094 73 Y CA -0.589 57.394 58.100 -0.195 0.000 1.253 73 Y CB 0.721 38.947 38.460 -0.389 0.000 1.203 73 Y HN 0.567 nan 8.280 nan 0.000 0.508 74 Q N 1.776 121.628 119.800 0.085 0.000 2.230 74 Q HA 0.718 5.057 4.340 -0.002 0.000 0.253 74 Q C -0.484 175.592 176.000 0.126 0.000 0.919 74 Q CA -0.812 55.037 55.803 0.076 0.000 0.908 74 Q CB 1.848 30.590 28.738 0.006 0.000 1.245 74 Q HN 0.826 nan 8.270 nan 0.000 0.437 79 Q N 0.771 120.602 119.800 0.053 0.000 2.359 79 Q HA 0.590 4.929 4.340 -0.002 0.000 0.274 79 Q C -0.732 175.305 176.000 0.062 0.000 1.074 79 Q CA -0.588 55.249 55.803 0.056 0.000 0.810 79 Q CB 2.269 31.043 28.738 0.060 0.000 1.342 79 Q HN 0.198 nan 8.270 nan 0.000 0.427 80 T N -0.948 113.640 114.554 0.057 0.000 2.880 80 T HA 0.267 4.616 4.350 -0.002 0.000 0.279 80 T C 0.460 175.193 174.700 0.056 0.000 0.990 80 T CA -0.258 61.876 62.100 0.057 0.000 0.938 80 T CB 0.545 69.441 68.868 0.046 0.000 1.206 80 T HN 0.567 nan 8.240 nan 0.000 0.573 81 D N 0.058 120.492 120.400 0.057 0.000 2.084 81 D HA -0.084 4.554 4.640 -0.002 0.000 0.196 81 D C 2.068 178.353 176.300 -0.025 0.000 0.985 81 D CA 0.606 54.648 54.000 0.071 0.000 0.826 81 D CB -0.273 40.583 40.800 0.094 0.000 0.978 81 D HN 0.235 nan 8.370 nan 0.000 0.456 82 L N 1.486 122.686 121.223 -0.038 0.000 2.191 82 L HA -0.141 4.198 4.340 -0.002 0.000 0.212 82 L C 1.416 178.230 176.870 -0.093 0.000 1.103 82 L CA 1.555 56.346 54.840 -0.082 0.000 0.769 82 L CB -0.449 41.575 42.059 -0.057 0.000 0.908 82 L HN -0.069 nan 8.230 nan 0.000 0.438 83 D N -0.349 120.022 120.400 -0.048 0.000 2.084 83 D HA -0.199 4.440 4.640 -0.002 0.000 0.196 83 D C 2.084 178.352 176.300 -0.054 0.000 0.985 83 D CA 0.893 54.874 54.000 -0.031 0.000 0.826 83 D CB -0.106 40.700 40.800 0.010 0.000 0.978 83 D HN 0.206 nan 8.370 nan 0.000 0.456 84 L N 1.412 122.607 121.223 -0.047 0.000 1.976 84 L HA -0.099 4.239 4.340 -0.002 0.000 0.209 84 L C 2.266 178.962 176.870 -0.290 0.000 1.071 84 L CA 2.012 56.828 54.840 -0.041 0.000 0.746 84 L CB -1.028 41.103 42.059 0.121 0.000 0.890 84 L HN -0.005 nan 8.230 nan 0.000 0.432 85 A N -1.076 121.306 122.820 -0.730 0.000 2.093 85 A HA -0.234 4.085 4.320 -0.002 0.000 0.222 85 A C 2.181 179.520 177.584 -0.408 0.000 1.162 85 A CA 2.086 53.417 52.037 -1.177 0.000 0.655 85 A CB -0.914 17.463 19.000 -1.039 0.000 0.805 85 A HN 0.508 nan 8.150 nan 0.000 0.461 86 L N -0.756 120.333 121.223 -0.222 0.000 2.249 86 L HA 0.035 4.374 4.340 -0.002 0.000 0.207 86 L C 1.439 178.278 176.870 -0.052 0.000 1.090 86 L CA 1.811 56.587 54.840 -0.106 0.000 0.802 86 L CB -0.422 41.582 42.059 -0.092 0.000 0.947 86 L HN 0.256 nan 8.230 nan 0.000 0.453 87 D N -0.996 119.384 120.400 -0.033 0.000 2.097 87 D HA -0.258 4.380 4.640 -0.002 0.000 0.195 87 D C 1.739 178.070 176.300 0.052 0.000 0.989 87 D CA 1.547 55.554 54.000 0.012 0.000 0.827 87 D CB -0.454 40.374 40.800 0.046 0.000 0.966 87 D HN 0.518 nan 8.370 nan 0.000 0.456 88 W N 2.114 123.350 121.300 -0.106 0.000 2.333 88 W HA -0.215 4.444 4.660 -0.002 0.000 0.316 88 W C 2.494 178.968 176.519 -0.074 0.000 1.215 88 W CA 2.715 60.023 57.345 -0.061 0.000 1.278 88 W CB -0.412 29.024 29.460 -0.040 0.000 1.154 88 W HN -0.020 nan 8.180 nan 0.000 0.486 89 A N 0.456 123.395 122.820 0.199 0.000 1.859 89 A HA -0.253 4.066 4.320 -0.002 0.000 0.217 89 A C 2.099 179.604 177.584 -0.132 0.000 1.198 89 A CA 2.300 54.359 52.037 0.037 0.000 0.629 89 A CB -1.336 17.712 19.000 0.079 0.000 0.830 89 A HN 0.408 nan 8.150 nan 0.000 0.446 90 L N -0.743 120.424 121.223 -0.093 0.000 2.013 90 L HA -0.264 4.075 4.340 -0.002 0.000 0.212 90 L C 2.783 179.569 176.870 -0.141 0.000 1.073 90 L CA 1.865 56.640 54.840 -0.109 0.000 0.753 90 L CB -0.672 41.336 42.059 -0.084 0.000 0.890 90 L HN 0.503 nan 8.230 nan 0.000 0.432 91 E N 0.857 120.963 120.200 -0.156 0.000 2.065 91 E HA -0.264 4.084 4.350 -0.002 0.000 0.201 91 E C 1.782 178.243 176.600 -0.231 0.000 1.016 91 E CA 1.477 57.770 56.400 -0.179 0.000 0.818 91 E CB -0.048 29.537 29.700 -0.192 0.000 0.749 91 E HN 0.307 nan 8.360 nan 0.000 0.453 92 K N 1.038 121.229 120.400 -0.348 0.000 2.640 92 K HA -0.099 4.220 4.320 -0.002 0.000 0.193 92 K C 0.231 176.707 176.600 -0.206 0.000 1.036 92 K CA 0.234 56.320 56.287 -0.335 0.000 0.962 92 K CB -0.428 31.787 32.500 -0.476 0.000 0.791 92 K HN 0.353 nan 8.250 nan 0.000 0.491 93 Q N -0.324 119.377 119.800 -0.165 0.000 2.417 93 Q HA -0.187 4.152 4.340 -0.002 0.000 0.350 93 Q C -2.177 173.756 176.000 -0.110 0.000 1.364 93 Q CA 0.020 55.750 55.803 -0.121 0.000 1.024 93 Q CB -1.539 27.138 28.738 -0.101 0.000 1.235 93 Q HN 0.286 nan 8.270 nan 0.000 0.388 94 P HA 0.049 nan 4.420 nan 0.000 0.274 94 P C 0.448 177.700 177.300 -0.080 0.000 1.256 94 P CA -0.424 62.620 63.100 -0.095 0.000 0.795 94 P CB 0.618 32.261 31.700 -0.095 0.000 1.038 95 D N -0.455 119.905 120.400 -0.067 0.000 2.162 95 D HA 0.071 4.710 4.640 -0.002 0.000 0.205 95 D C 0.552 176.814 176.300 -0.064 0.000 0.964 95 D CA 1.544 55.509 54.000 -0.059 0.000 0.847 95 D CB 0.184 40.956 40.800 -0.047 0.000 0.988 95 D HN 0.174 nan 8.370 nan 0.000 0.480 96 I N 0.232 120.763 120.570 -0.063 0.000 2.769 96 I HA 0.314 4.483 4.170 -0.002 0.000 0.298 96 I C -0.646 175.422 176.117 -0.082 0.000 1.128 96 I CA -0.556 60.700 61.300 -0.072 0.000 1.031 96 I CB 2.929 40.898 38.000 -0.051 0.000 1.235 96 I HN -0.242 nan 8.210 nan 0.000 0.423 97 I N 4.136 124.645 120.570 -0.101 0.000 2.466 97 I HA 0.434 4.603 4.170 -0.002 0.000 0.289 97 I C -0.954 175.078 176.117 -0.141 0.000 1.026 97 I CA -0.532 60.705 61.300 -0.105 0.000 1.078 97 I CB 1.856 39.795 38.000 -0.102 0.000 1.249 97 I HN 0.465 nan 8.210 nan 0.000 0.429 98 Q N 6.626 126.337 119.800 -0.149 0.000 2.325 98 Q HA 0.602 4.941 4.340 -0.002 0.000 0.270 98 Q C -1.158 174.619 176.000 -0.372 0.000 1.020 98 Q CA -0.557 55.070 55.803 -0.295 0.000 0.785 98 Q CB 3.101 31.684 28.738 -0.259 0.000 1.259 98 Q HN 0.534 nan 8.270 nan 0.000 0.452 99 I N 3.493 123.772 120.570 -0.483 0.000 2.330 99 I HA 0.395 4.564 4.170 -0.002 0.000 0.289 99 I C -0.665 175.171 176.117 -0.468 0.000 1.001 99 I CA -0.441 60.666 61.300 -0.322 0.000 1.193 99 I CB 0.468 38.359 38.000 -0.182 0.000 1.345 99 I HN 0.428 nan 8.210 nan 0.000 0.461 100 F N 2.084 122.011 119.950 -0.038 0.000 2.509 100 F HA 0.592 5.118 4.527 -0.001 0.000 0.334 100 F C 1.485 177.283 175.800 -0.004 0.000 1.060 100 F CA -0.750 57.233 58.000 -0.028 0.000 0.997 100 F CB 1.083 40.064 39.000 -0.033 0.000 1.271 100 F HN 0.613 nan 8.300 nan 0.000 0.488 101 G N 0.815 109.738 108.800 0.205 0.000 2.296 101 G HA2 -0.338 3.621 3.960 -0.002 0.000 0.282 101 G HA3 -0.338 3.621 3.960 -0.002 0.000 0.282 101 G C 0.428 175.371 174.900 0.071 0.000 1.014 101 G CA 0.721 45.892 45.100 0.117 0.000 0.812 101 G HN 0.717 nan 8.290 nan 0.000 0.508 102 I N 1.372 121.974 120.570 0.053 0.000 3.875 102 I HA 0.113 4.282 4.170 -0.002 0.000 0.329 102 I C 1.841 177.987 176.117 0.047 0.000 1.295 102 I CA 0.697 62.009 61.300 0.021 0.000 1.129 102 I CB -0.214 37.774 38.000 -0.019 0.000 1.008 102 I HN 0.382 nan 8.210 nan 0.000 0.413 103 T N -1.164 113.433 114.554 0.072 0.000 2.619 103 T HA 0.577 4.926 4.350 -0.002 0.000 0.330 103 T C 0.470 175.224 174.700 0.090 0.000 1.037 103 T CA 0.074 62.235 62.100 0.101 0.000 1.005 103 T CB 1.171 70.094 68.868 0.091 0.000 1.084 103 T HN 0.394 nan 8.240 nan 0.000 0.521 104 G N -1.639 107.221 108.800 0.101 0.000 2.327 104 G HA2 0.467 4.426 3.960 -0.002 0.000 0.291 104 G HA3 0.467 4.426 3.960 -0.002 0.000 0.291 104 G C 0.143 175.097 174.900 0.090 0.000 1.290 104 G CA -0.125 45.030 45.100 0.091 0.000 0.857 104 G HN 1.096 nan 8.290 nan 0.000 0.520 105 G N -0.971 107.883 108.800 0.090 0.000 2.944 105 G HA2 0.286 4.245 3.960 -0.002 0.000 0.220 105 G HA3 0.286 4.245 3.960 -0.002 0.000 0.220 105 G C 0.609 175.553 174.900 0.074 0.000 1.100 105 G CA -0.074 45.064 45.100 0.064 0.000 0.780 105 G HN 0.456 nan 8.290 nan 0.000 0.539 106 R N 0.835 121.413 120.500 0.131 0.000 2.265 106 R HA 0.454 4.792 4.340 -0.002 0.000 0.314 106 R C 1.152 177.528 176.300 0.126 0.000 1.053 106 R CA 0.242 56.412 56.100 0.117 0.000 0.931 106 R CB 1.591 31.987 30.300 0.160 0.000 1.024 106 R HN 0.120 nan 8.270 nan 0.000 0.457 107 A N 3.581 126.439 122.820 0.064 0.000 1.873 107 A HA -0.206 4.113 4.320 -0.002 0.000 0.215 107 A C 1.561 179.231 177.584 0.143 0.000 1.186 107 A CA 1.731 53.817 52.037 0.082 0.000 0.616 107 A CB -0.282 18.727 19.000 0.016 0.000 0.823 107 A HN 0.847 nan 8.150 nan 0.000 0.442 108 D N -0.552 119.873 120.400 0.042 0.000 2.158 108 D HA -0.252 4.387 4.640 -0.002 0.000 0.197 108 D C 1.543 177.864 176.300 0.035 0.000 0.995 108 D CA 1.855 55.855 54.000 0.001 0.000 0.846 108 D CB -0.955 39.782 40.800 -0.105 0.000 0.941 108 D HN 0.567 nan 8.370 nan 0.000 0.456 109 H N -0.760 118.373 119.070 0.105 0.000 2.353 109 H HA -0.046 4.509 4.556 -0.002 0.000 0.300 109 H C 1.918 177.309 175.328 0.103 0.000 1.090 109 H CA 1.159 57.260 56.048 0.088 0.000 1.327 109 H CB -0.799 29.012 29.762 0.083 0.000 1.383 109 H HN 0.265 nan 8.280 nan 0.000 0.508 110 F N 1.343 121.378 119.950 0.142 0.000 2.046 110 F HA -0.216 4.310 4.527 -0.002 0.000 0.297 110 F C 2.085 177.928 175.800 0.072 0.000 1.123 110 F CA 0.973 59.025 58.000 0.087 0.000 1.199 110 F CB -0.390 38.648 39.000 0.064 0.000 0.972 110 F HN -0.029 nan 8.300 nan 0.000 0.474 111 L N 0.720 122.116 121.223 0.288 0.000 2.127 111 L HA -0.127 4.212 4.340 -0.002 0.000 0.211 111 L C 2.780 179.671 176.870 0.035 0.000 1.089 111 L CA 1.708 56.642 54.840 0.156 0.000 0.757 111 L CB -2.615 39.555 42.059 0.185 0.000 0.899 111 L HN 0.404 nan 8.230 nan 0.000 0.434 112 G N 0.129 108.959 108.800 0.051 0.000 2.446 112 G HA2 -0.296 3.663 3.960 -0.002 0.000 0.217 112 G HA3 -0.296 3.663 3.960 -0.002 0.000 0.217 112 G C 1.480 176.367 174.900 -0.022 0.000 1.168 112 G CA 0.642 45.767 45.100 0.042 0.000 0.771 112 G HN 0.397 nan 8.290 nan 0.000 0.551 113 N N 0.581 119.223 118.700 -0.097 0.000 2.166 113 N HA -0.076 4.663 4.740 -0.002 0.000 0.186 113 N C 2.019 177.404 175.510 -0.209 0.000 1.019 113 N CA 0.720 53.670 53.050 -0.166 0.000 0.856 113 N CB -0.251 38.095 38.487 -0.234 0.000 0.993 113 N HN 0.214 nan 8.380 nan 0.000 0.426 114 I N 1.471 121.881 120.570 -0.265 0.000 2.226 114 I HA -0.195 3.974 4.170 -0.002 0.000 0.245 114 I C 2.220 178.266 176.117 -0.118 0.000 1.100 114 I CA 1.075 62.255 61.300 -0.200 0.000 1.374 114 I CB -0.533 37.399 38.000 -0.113 0.000 1.057 114 I HN -0.015 nan 8.210 nan 0.000 0.413 115 Q N -0.412 119.377 119.800 -0.018 0.000 2.181 115 Q HA -0.178 4.161 4.340 -0.002 0.000 0.205 115 Q C 2.156 178.164 176.000 0.013 0.000 0.980 115 Q CA 1.305 57.141 55.803 0.055 0.000 0.862 115 Q CB -0.548 28.251 28.738 0.101 0.000 0.905 115 Q HN 0.328 nan 8.270 nan 0.000 0.429 116 L N -0.470 120.727 121.223 -0.043 0.000 2.012 116 L HA -0.168 4.171 4.340 -0.002 0.000 0.210 116 L C 1.895 178.703 176.870 -0.103 0.000 1.073 116 L CA 1.519 56.320 54.840 -0.065 0.000 0.748 116 L CB -0.636 41.370 42.059 -0.088 0.000 0.891 116 L HN 0.268 nan 8.230 nan 0.000 0.431 117 L N -2.329 118.808 121.223 -0.143 0.000 2.081 117 L HA -0.303 4.036 4.340 -0.002 0.000 0.212 117 L C 2.471 179.233 176.870 -0.180 0.000 1.080 117 L CA 1.481 56.214 54.840 -0.179 0.000 0.754 117 L CB -0.838 41.099 42.059 -0.204 0.000 0.893 117 L HN 0.305 nan 8.230 nan 0.000 0.433 118 Y N 1.150 121.243 120.300 -0.346 0.000 2.200 118 Y HA -0.252 4.297 4.550 -0.002 0.000 0.290 118 Y C 2.524 178.322 175.900 -0.169 0.000 1.137 118 Y CA 1.557 59.453 58.100 -0.341 0.000 1.163 118 Y CB -0.182 38.021 38.460 -0.429 0.000 0.988 118 Y HN 0.034 nan 8.280 nan 0.000 0.518 119 K N -0.283 120.024 120.400 -0.155 0.000 2.574 119 K HA -0.030 4.289 4.320 -0.002 0.000 0.193 119 K C 1.540 178.022 176.600 -0.197 0.000 1.035 119 K CA 0.951 57.129 56.287 -0.182 0.000 0.982 119 K CB -0.447 32.011 32.500 -0.069 0.000 0.795 119 K HN 0.482 nan 8.250 nan 0.000 0.491 120 G N -0.514 108.157 108.800 -0.214 0.000 2.743 120 G HA2 -0.023 3.936 3.960 -0.002 0.000 0.206 120 G HA3 -0.023 3.936 3.960 -0.002 0.000 0.206 120 G C 1.195 175.973 174.900 -0.203 0.000 1.115 120 G CA -0.189 44.797 45.100 -0.190 0.000 0.782 120 G HN 0.142 nan 8.290 nan 0.000 0.524 121 V N 0.722 120.492 119.914 -0.241 0.000 2.548 121 V HA -0.020 4.099 4.120 -0.002 0.000 0.249 121 V C 2.709 178.684 176.094 -0.198 0.000 1.055 121 V CA 1.670 63.852 62.300 -0.197 0.000 1.065 121 V CB -0.032 31.699 31.823 -0.153 0.000 0.681 121 V HN 0.110 nan 8.190 nan 0.000 0.462 122 K N 0.800 121.024 120.400 -0.293 0.000 2.076 122 K HA -0.062 4.257 4.320 -0.002 0.000 0.204 122 K C 2.171 178.674 176.600 -0.162 0.000 1.051 122 K CA 1.581 57.724 56.287 -0.240 0.000 0.949 122 K CB -0.839 31.463 32.500 -0.331 0.000 0.726 122 K HN 0.657 nan 8.250 nan 0.000 0.443 123 T N -1.041 113.415 114.554 -0.163 0.000 3.113 123 T HA -0.050 4.299 4.350 -0.002 0.000 0.263 123 T C 0.678 175.313 174.700 -0.108 0.000 1.143 123 T CA 0.437 62.464 62.100 -0.121 0.000 1.090 123 T CB -0.295 68.501 68.868 -0.119 0.000 0.922 123 T HN 0.262 nan 8.240 nan 0.000 0.521 124 N N 0.605 119.235 118.700 -0.116 0.000 2.747 124 N HA -0.146 4.593 4.740 -0.002 0.000 0.249 124 N C -0.879 174.575 175.510 -0.094 0.000 1.107 124 N CA 0.468 53.461 53.050 -0.094 0.000 0.707 124 N CB -1.549 36.895 38.487 -0.071 0.000 1.054 124 N HN 0.656 nan 8.380 nan 0.000 0.555 125 I N 0.920 121.422 120.570 -0.114 0.000 2.530 125 I HA 0.241 4.409 4.170 -0.002 0.000 0.297 125 I C 0.257 176.291 176.117 -0.139 0.000 1.011 125 I CA -0.802 60.431 61.300 -0.112 0.000 1.107 125 I CB 1.693 39.627 38.000 -0.110 0.000 1.285 125 I HN -0.142 nan 8.210 nan 0.000 0.436 126 K N 6.584 126.902 120.400 -0.137 0.000 2.285 126 K HA 0.519 4.838 4.320 -0.002 0.000 0.286 126 K C -0.883 175.614 176.600 -0.172 0.000 1.072 126 K CA -0.042 56.137 56.287 -0.181 0.000 0.913 126 K CB 0.687 33.089 32.500 -0.163 0.000 1.067 126 K HN 0.427 nan 8.250 nan 0.000 0.479 127 I N 3.168 123.619 120.570 -0.198 0.000 2.378 127 I HA 0.332 4.501 4.170 -0.002 0.000 0.291 127 I C -0.031 175.969 176.117 -0.195 0.000 0.992 127 I CA -0.776 60.415 61.300 -0.181 0.000 1.154 127 I CB 1.449 39.346 38.000 -0.171 0.000 1.315 127 I HN 0.458 nan 8.210 nan 0.000 0.448 128 R N 7.469 127.852 120.500 -0.195 0.000 2.388 128 R HA 0.529 4.868 4.340 -0.002 0.000 0.314 128 R C -1.303 174.841 176.300 -0.260 0.000 0.959 128 R CA -0.651 55.331 56.100 -0.197 0.000 0.851 128 R CB 1.125 31.319 30.300 -0.176 0.000 1.168 128 R HN 0.653 nan 8.270 nan 0.000 0.472 129 L N 6.325 127.423 121.223 -0.208 0.000 2.367 129 L HA 0.401 4.740 4.340 -0.002 0.000 0.275 129 L C 0.065 176.802 176.870 -0.221 0.000 1.129 129 L CA -0.173 54.533 54.840 -0.223 0.000 0.839 129 L CB 0.765 42.728 42.059 -0.160 0.000 1.133 129 L HN 0.538 nan 8.230 nan 0.000 0.453 130 I N 2.388 122.764 120.570 -0.324 0.000 2.647 130 I HA 0.425 4.594 4.170 -0.002 0.000 0.295 130 I C -1.144 174.956 176.117 -0.030 0.000 1.078 130 I CA -0.562 60.598 61.300 -0.234 0.000 1.048 130 I CB 2.405 40.058 38.000 -0.578 0.000 1.239 130 I HN 0.682 nan 8.210 nan 0.000 0.421 131 D N 3.006 123.488 120.400 0.138 0.000 2.639 131 D HA 0.188 4.827 4.640 -0.002 0.000 0.271 131 D C 0.287 176.705 176.300 0.197 0.000 1.254 131 D CA -0.898 53.200 54.000 0.163 0.000 0.810 131 D CB 1.344 42.221 40.800 0.129 0.000 1.351 131 D HN 0.392 nan 8.370 nan 0.000 0.427 132 K N -0.768 119.728 120.400 0.161 0.000 2.207 132 K HA -0.292 4.027 4.320 -0.002 0.000 0.208 132 K C 1.019 177.694 176.600 0.124 0.000 1.046 132 K CA 2.512 58.885 56.287 0.142 0.000 0.929 132 K CB -0.032 32.530 32.500 0.103 0.000 0.720 132 K HN 0.649 nan 8.250 nan 0.000 0.463 133 Q N -1.481 118.385 119.800 0.110 0.000 2.103 133 Q HA 0.197 4.536 4.340 -0.002 0.000 0.219 133 Q C -0.786 175.252 176.000 0.062 0.000 0.784 133 Q CA -0.322 55.525 55.803 0.073 0.000 1.014 133 Q CB 0.565 29.343 28.738 0.066 0.000 1.183 133 Q HN 0.086 nan 8.270 nan 0.000 0.469 134 N N 0.437 119.209 118.700 0.120 0.000 2.235 134 N HA 0.401 5.140 4.740 -0.002 0.000 0.293 134 N C -1.870 173.819 175.510 0.297 0.000 1.083 134 N CA -0.546 52.587 53.050 0.137 0.000 0.801 134 N CB 1.613 40.185 38.487 0.142 0.000 1.559 134 N HN 0.149 nan 8.380 nan 0.000 0.472 135 H N 1.084 120.192 119.070 0.063 0.000 2.589 135 H HA 0.579 5.134 4.556 -0.002 0.000 0.351 135 H C -0.838 174.516 175.328 0.044 0.000 1.074 135 H CA -0.793 55.283 56.048 0.047 0.000 1.203 135 H CB 1.951 31.757 29.762 0.073 0.000 1.558 135 H HN 0.226 nan 8.280 nan 0.000 0.522 136 I N 3.321 123.963 120.570 0.121 0.000 2.569 136 I HA 0.245 4.413 4.170 -0.002 0.000 0.290 136 I C -0.768 175.362 176.117 0.021 0.000 1.088 136 I CA -0.594 60.752 61.300 0.076 0.000 1.047 136 I CB 2.091 40.110 38.000 0.032 0.000 1.237 136 I HN 0.666 nan 8.210 nan 0.000 0.421 140 P HA 0.393 nan 4.420 nan 0.000 0.282 140 P C -2.825 174.562 177.300 0.146 0.000 1.287 140 P CA -1.754 61.508 63.100 0.269 0.000 0.792 140 P CB 0.568 32.349 31.700 0.135 0.000 1.163 141 P HA 0.293 nan 4.420 nan 0.000 0.269 141 P C 0.250 177.279 177.300 -0.452 0.000 1.211 141 P CA 1.021 63.769 63.100 -0.586 0.000 0.781 141 P CB -0.181 31.371 31.700 -0.248 0.000 0.877 142 G N -0.039 108.358 108.800 -0.672 0.000 2.369 142 G HA2 0.143 4.102 3.960 -0.002 0.000 0.307 142 G HA3 0.143 4.102 3.960 -0.002 0.000 0.307 142 G C -1.875 172.524 174.900 -0.835 0.000 1.327 142 G CA -0.705 44.013 45.100 -0.637 0.000 0.963 142 G HN 0.557 nan 8.290 nan 0.000 0.590 143 E N -0.402 119.269 120.200 -0.882 0.000 2.158 143 E HA 0.684 5.032 4.350 -0.002 0.000 0.271 143 E C -1.336 174.697 176.600 -0.947 0.000 0.911 143 E CA -0.743 55.234 56.400 -0.705 0.000 0.767 143 E CB 1.065 30.544 29.700 -0.368 0.000 1.120 143 E HN 0.443 nan 8.360 nan 0.000 0.405 144 Y N 1.747 121.742 120.300 -0.509 0.000 2.499 144 Y HA 0.385 4.933 4.550 -0.002 0.000 0.347 144 Y C -0.345 175.483 175.900 -0.121 0.000 0.987 144 Y CA -1.093 56.779 58.100 -0.380 0.000 1.044 144 Y CB 1.796 39.863 38.460 -0.655 0.000 1.245 144 Y HN 0.421 nan 8.280 nan 0.000 0.461 145 D N 2.744 123.265 120.400 0.201 0.000 2.248 145 D HA 0.617 5.256 4.640 -0.002 0.000 0.246 145 D C -0.763 175.707 176.300 0.283 0.000 1.027 145 D CA -0.275 53.854 54.000 0.214 0.000 0.853 145 D CB 2.037 42.909 40.800 0.120 0.000 1.243 145 D HN 0.596 nan 8.370 nan 0.000 0.462 146 I N -2.221 118.502 120.570 0.254 0.000 2.802 146 I HA 0.571 4.740 4.170 -0.002 0.000 0.298 146 I C -0.774 175.408 176.117 0.109 0.000 1.176 146 I CA -0.879 60.548 61.300 0.212 0.000 1.025 146 I CB 2.803 40.958 38.000 0.258 0.000 1.243 146 I HN 0.100 nan 8.210 nan 0.000 0.424 147 E N 4.013 124.266 120.200 0.088 0.000 2.222 147 E HA 0.306 4.655 4.350 -0.002 0.000 0.267 147 E C -0.763 175.851 176.600 0.024 0.000 0.963 147 E CA -1.054 55.372 56.400 0.043 0.000 0.837 147 E CB 1.672 31.399 29.700 0.045 0.000 1.183 147 E HN 0.644 nan 8.360 nan 0.000 0.403 148 K N 2.313 122.711 120.400 -0.003 0.000 2.472 148 K HA -0.083 4.236 4.320 -0.002 0.000 0.280 148 K C -0.780 175.816 176.600 -0.007 0.000 1.028 148 K CA 0.182 56.459 56.287 -0.018 0.000 1.045 148 K CB 0.396 32.881 32.500 -0.026 0.000 0.902 148 K HN 0.381 nan 8.250 nan 0.000 0.478 149 D N 4.634 125.024 120.400 -0.017 0.000 2.456 149 D HA 0.009 4.647 4.640 -0.002 0.000 0.219 149 D C 0.755 177.031 176.300 -0.040 0.000 1.126 149 D CA -0.207 53.783 54.000 -0.018 0.000 0.890 149 D CB 0.761 41.544 40.800 -0.029 0.000 1.025 149 D HN 0.656 nan 8.370 nan 0.000 0.511 150 E N 2.023 122.208 120.200 -0.026 0.000 2.301 150 E HA -0.279 4.070 4.350 -0.002 0.000 0.202 150 E C 0.616 177.190 176.600 -0.043 0.000 1.017 150 E CA 1.478 57.859 56.400 -0.032 0.000 0.831 150 E CB -0.179 29.512 29.700 -0.015 0.000 0.742 150 E HN 0.439 nan 8.360 nan 0.000 0.491 151 N N -0.159 118.516 118.700 -0.041 0.000 2.454 151 N HA 0.062 4.801 4.740 -0.002 0.000 0.177 151 N C -0.302 175.159 175.510 -0.082 0.000 1.049 151 N CA 0.093 53.116 53.050 -0.044 0.000 0.887 151 N CB 0.460 38.941 38.487 -0.011 0.000 1.095 151 N HN -0.055 nan 8.380 nan 0.000 0.446 152 K N 1.326 121.662 120.400 -0.108 0.000 2.414 152 K HA 0.230 4.548 4.320 -0.002 0.000 0.251 152 K C 0.383 176.868 176.600 -0.192 0.000 1.037 152 K CA -0.287 55.913 56.287 -0.144 0.000 0.980 152 K CB 1.680 34.084 32.500 -0.160 0.000 1.280 152 K HN 0.092 nan 8.250 nan 0.000 0.451 153 R N 2.289 122.581 120.500 -0.347 0.000 2.115 153 R HA -0.036 4.303 4.340 -0.002 0.000 0.226 153 R C -0.265 175.783 176.300 -0.421 0.000 1.100 153 R CA 1.053 56.880 56.100 -0.454 0.000 0.980 153 R CB 0.121 30.007 30.300 -0.690 0.000 0.875 153 R HN 0.451 nan 8.270 nan 0.000 0.445 154 Y N 0.497 120.779 120.300 -0.030 0.000 2.304 154 Y HA 0.367 4.916 4.550 -0.002 0.000 0.328 154 Y C -0.299 175.547 175.900 -0.090 0.000 1.123 154 Y CA -1.221 56.852 58.100 -0.045 0.000 1.218 154 Y CB 1.067 39.498 38.460 -0.049 0.000 1.207 154 Y HN -0.074 nan 8.280 nan 0.000 0.495 155 I N 2.313 122.898 120.570 0.025 0.000 2.468 155 I HA 0.281 4.450 4.170 -0.002 0.000 0.285 155 I C -0.588 175.248 176.117 -0.468 0.000 1.039 155 I CA -0.240 60.930 61.300 -0.218 0.000 1.074 155 I CB 1.792 39.666 38.000 -0.210 0.000 1.228 155 I HN 0.434 nan 8.210 nan 0.000 0.436 156 S N 5.336 120.757 115.700 -0.465 0.000 2.501 156 S HA 0.756 5.225 4.470 -0.002 0.000 0.301 156 S C -0.942 173.327 174.600 -0.552 0.000 1.096 156 S CA -0.420 57.505 58.200 -0.459 0.000 1.063 156 S CB 0.936 64.016 63.200 -0.199 0.000 1.042 156 S HN 0.227 nan 8.310 nan 0.000 0.494 157 F N 2.192 122.042 119.950 -0.166 0.000 2.482 157 F HA 0.644 5.170 4.527 -0.002 0.000 0.331 157 F C -0.004 175.720 175.800 -0.126 0.000 1.115 157 F CA -0.937 56.953 58.000 -0.184 0.000 0.955 157 F CB 0.944 39.784 39.000 -0.266 0.000 1.136 157 F HN 0.289 nan 8.300 nan 0.000 0.452 158 I N 4.177 124.810 120.570 0.105 0.000 2.619 158 I HA 0.379 4.548 4.170 -0.002 0.000 0.292 158 I C -2.687 173.468 176.117 0.064 0.000 1.100 158 I CA -2.243 59.091 61.300 0.056 0.000 1.043 158 I CB 2.949 40.986 38.000 0.062 0.000 1.239 158 I HN 0.283 nan 8.210 nan 0.000 0.420 159 P HA 0.209 nan 4.420 nan 0.000 0.275 159 P C -0.445 176.916 177.300 0.102 0.000 1.228 159 P CA -0.008 63.113 63.100 0.035 0.000 0.786 159 P CB 1.035 32.721 31.700 -0.024 0.000 0.927 160 F N 1.738 121.686 119.950 -0.005 0.000 2.324 160 F HA -0.052 4.475 4.527 -0.001 0.000 0.260 160 F C 2.231 177.998 175.800 -0.055 0.000 1.073 160 F CA 1.373 59.359 58.000 -0.023 0.000 1.073 160 F CB -0.485 38.511 39.000 -0.006 0.000 1.114 160 F HN 0.306 nan 8.300 nan 0.000 0.588 161 S N -0.468 115.189 115.700 -0.072 0.000 2.325 161 S HA 0.057 4.526 4.470 -0.002 0.000 0.214 161 S C 0.876 175.430 174.600 -0.076 0.000 1.031 161 S CA 0.455 58.547 58.200 -0.180 0.000 0.972 161 S CB -0.562 62.658 63.200 0.034 0.000 0.908 161 S HN 0.480 nan 8.310 nan 0.000 0.453 162 E N 0.826 121.049 120.200 0.038 0.000 2.672 162 E HA 0.441 4.790 4.350 -0.002 0.000 0.235 162 E C -1.252 175.391 176.600 0.071 0.000 0.906 162 E CA -0.895 55.541 56.400 0.059 0.000 0.973 162 E CB 0.350 30.113 29.700 0.105 0.000 1.478 162 E HN 0.225 nan 8.360 nan 0.000 0.430 163 D N 0.381 120.857 120.400 0.127 0.000 2.283 163 D HA 0.233 4.872 4.640 -0.002 0.000 0.248 163 D C -0.596 175.802 176.300 0.162 0.000 1.072 163 D CA -0.207 53.843 54.000 0.084 0.000 0.929 163 D CB 0.685 41.575 40.800 0.151 0.000 1.182 163 D HN 0.118 nan 8.370 nan 0.000 0.433 164 I N 2.324 122.884 120.570 -0.016 0.000 2.304 164 I HA 0.131 4.300 4.170 -0.002 0.000 0.291 164 I C -0.060 176.142 176.117 0.142 0.000 1.018 164 I CA -0.390 60.947 61.300 0.062 0.000 1.260 164 I CB 0.250 38.160 38.000 -0.151 0.000 1.390 164 I HN 0.233 nan 8.210 nan 0.000 0.475 165 H N 5.297 124.471 119.070 0.173 0.000 2.562 165 H HA 0.249 4.805 4.556 -0.001 0.000 0.314 165 H C 0.042 175.489 175.328 0.198 0.000 1.079 165 H CA -0.371 55.815 56.048 0.230 0.000 1.349 165 H CB 0.573 30.459 29.762 0.206 0.000 1.432 165 H HN 0.482 nan 8.280 nan 0.000 0.479 166 E N 0.763 121.101 120.200 0.230 0.000 2.340 166 E HA -0.215 4.134 4.350 -0.002 0.000 0.240 166 E C -0.788 175.911 176.600 0.166 0.000 1.154 166 E CA -0.169 56.333 56.400 0.169 0.000 0.717 166 E CB -0.821 28.976 29.700 0.161 0.000 1.250 166 E HN 0.237 nan 8.360 nan 0.000 0.386 167 L N 1.218 122.511 121.223 0.117 0.000 2.418 167 L HA 0.183 4.522 4.340 -0.002 0.000 0.274 167 L C -0.067 176.840 176.870 0.062 0.000 1.135 167 L CA 0.962 55.851 54.840 0.082 0.000 0.870 167 L CB 1.091 43.105 42.059 -0.074 0.000 1.154 167 L HN 0.030 nan 8.230 nan 0.000 0.462 168 T N 6.723 121.335 114.554 0.096 0.000 2.807 168 T HA 0.619 4.968 4.350 -0.002 0.000 0.279 168 T C -0.369 174.412 174.700 0.136 0.000 0.993 168 T CA -0.419 61.740 62.100 0.098 0.000 0.970 168 T CB 0.930 69.856 68.868 0.096 0.000 0.950 168 T HN 0.433 nan 8.240 nan 0.000 0.441 169 L N 2.485 123.801 121.223 0.156 0.000 2.354 169 L HA 0.811 5.149 4.340 -0.002 0.000 0.269 169 L C -0.204 176.901 176.870 0.390 0.000 1.005 169 L CA -0.918 54.099 54.840 0.294 0.000 0.819 169 L CB 2.324 44.434 42.059 0.086 0.000 1.311 169 L HN 0.585 nan 8.230 nan 0.000 0.423 170 T N 0.412 115.294 114.554 0.546 0.000 3.237 170 T HA 0.533 4.882 4.350 -0.002 0.000 0.319 170 T C 0.317 175.110 174.700 0.156 0.000 1.037 170 T CA 0.054 62.340 62.100 0.310 0.000 1.048 170 T CB 1.686 70.674 68.868 0.200 0.000 1.081 170 T HN 1.033 nan 8.240 nan 0.000 0.455 171 G N 1.887 110.715 108.800 0.046 0.000 2.168 171 G HA2 -0.152 3.807 3.960 -0.002 0.000 0.197 171 G HA3 -0.152 3.807 3.960 -0.002 0.000 0.197 171 G C -0.257 174.398 174.900 -0.408 0.000 0.997 171 G CA -0.554 44.433 45.100 -0.189 0.000 0.658 171 G HN 0.571 nan 8.290 nan 0.000 0.513 172 F N -0.275 119.659 119.950 -0.026 0.000 2.518 172 F HA 0.665 5.191 4.527 -0.001 0.000 0.338 172 F C 1.547 177.284 175.800 -0.104 0.000 1.065 172 F CA -0.402 57.585 58.000 -0.023 0.000 1.012 172 F CB 1.152 40.205 39.000 0.090 0.000 1.297 172 F HN -0.074 nan 8.300 nan 0.000 0.489 173 K N -0.074 120.381 120.400 0.092 0.000 2.062 173 K HA -0.029 4.290 4.320 -0.002 0.000 0.205 173 K C -0.552 175.848 176.600 -0.333 0.000 1.051 173 K CA 1.274 57.435 56.287 -0.210 0.000 0.941 173 K CB -0.068 32.239 32.500 -0.323 0.000 0.719 173 K HN 0.532 nan 8.250 nan 0.000 0.440 174 Y N 1.853 122.219 120.300 0.109 0.000 2.593 174 Y HA 0.332 4.881 4.550 -0.002 0.000 0.331 174 Y C -2.347 173.607 175.900 0.090 0.000 0.986 174 Y CA -3.095 55.046 58.100 0.069 0.000 1.262 174 Y CB 0.954 39.433 38.460 0.032 0.000 1.098 174 Y HN 0.091 nan 8.280 nan 0.000 0.506 175 P HA 0.195 nan 4.420 nan 0.000 0.275 175 P C -0.986 176.395 177.300 0.135 0.000 1.228 175 P CA -0.219 62.982 63.100 0.169 0.000 0.786 175 P CB 1.049 32.822 31.700 0.122 0.000 0.927 176 L N 2.875 124.170 121.223 0.120 0.000 2.409 176 L HA 0.591 4.930 4.340 -0.002 0.000 0.262 176 L C -0.945 175.974 176.870 0.082 0.000 0.992 176 L CA -0.344 54.544 54.840 0.079 0.000 0.817 176 L CB 2.002 44.086 42.059 0.041 0.000 1.350 176 L HN 0.323 nan 8.230 nan 0.000 0.411 177 N N 2.869 121.609 118.700 0.067 0.000 2.549 177 N HA 0.243 4.982 4.740 -0.002 0.000 0.290 177 N C -0.549 174.996 175.510 0.059 0.000 1.122 177 N CA -0.122 52.969 53.050 0.067 0.000 0.885 177 N CB 1.142 39.668 38.487 0.064 0.000 1.455 177 N HN 0.753 nan 8.380 nan 0.000 0.521 178 N N 0.271 119.010 118.700 0.065 0.000 2.713 178 N HA -0.220 4.519 4.740 -0.002 0.000 0.251 178 N C 0.094 175.645 175.510 0.068 0.000 1.117 178 N CA 0.832 53.923 53.050 0.069 0.000 0.770 178 N CB -1.146 37.376 38.487 0.058 0.000 1.137 178 N HN 0.519 nan 8.380 nan 0.000 0.566 179 C N 0.487 119.820 119.300 0.055 0.000 2.703 179 C HA 0.093 4.552 4.460 -0.002 0.000 0.411 179 C C 0.838 175.860 174.990 0.053 0.000 1.290 179 C CA -0.107 58.938 59.018 0.046 0.000 2.054 179 C CB -0.090 27.661 27.740 0.018 0.000 2.732 179 C HN 0.428 nan 8.230 nan 0.000 0.650 180 H N 4.624 123.667 119.070 -0.045 0.000 2.638 180 H HA 0.522 5.077 4.556 -0.001 0.000 0.303 180 H C -0.492 174.790 175.328 -0.076 0.000 1.034 180 H CA -0.768 55.224 56.048 -0.092 0.000 1.225 180 H CB 0.163 29.838 29.762 -0.145 0.000 1.394 180 H HN 0.513 nan 8.280 nan 0.000 0.477 181 I N 5.226 125.479 120.570 -0.527 0.000 2.301 181 I HA 0.076 4.244 4.170 -0.002 0.000 0.292 181 I C 1.028 176.842 176.117 -0.505 0.000 1.046 181 I CA -0.243 60.822 61.300 -0.393 0.000 1.282 181 I CB 0.317 38.178 38.000 -0.232 0.000 1.409 181 I HN 0.631 nan 8.210 nan 0.000 0.484 182 T N 6.702 121.052 114.554 -0.341 0.000 2.930 182 T HA 0.158 4.507 4.350 -0.002 0.000 0.306 182 T C 0.079 174.708 174.700 -0.118 0.000 1.045 182 T CA -0.508 61.478 62.100 -0.189 0.000 1.134 182 T CB 0.303 69.142 68.868 -0.049 0.000 0.961 182 T HN 0.406 nan 8.240 nan 0.000 0.545 183 L N 5.708 126.889 121.223 -0.070 0.000 2.584 183 L HA 0.393 4.732 4.340 -0.002 0.000 0.272 183 L C 1.350 178.187 176.870 -0.054 0.000 1.195 183 L CA 1.884 56.691 54.840 -0.055 0.000 0.920 183 L CB -0.346 41.692 42.059 -0.036 0.000 1.173 183 L HN 1.039 nan 8.230 nan 0.000 0.489 184 G N 2.260 111.025 108.800 -0.057 0.000 2.176 184 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.232 184 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.232 184 G C 0.393 175.263 174.900 -0.050 0.000 0.986 184 G CA 0.191 45.260 45.100 -0.052 0.000 0.643 184 G HN 0.978 nan 8.290 nan 0.000 0.522 185 S N 0.151 115.816 115.700 -0.058 0.000 2.580 185 S HA 0.548 5.016 4.470 -0.002 0.000 0.274 185 S C 1.640 176.203 174.600 -0.061 0.000 1.329 185 S CA 1.156 59.319 58.200 -0.061 0.000 1.036 185 S CB 0.998 64.152 63.200 -0.075 0.000 0.919 185 S HN 1.118 nan 8.310 nan 0.000 0.515 186 T N 3.052 117.567 114.554 -0.066 0.000 3.054 186 T HA 0.097 4.446 4.350 -0.002 0.000 0.255 186 T C 1.608 176.251 174.700 -0.095 0.000 1.035 186 T CA 0.044 62.099 62.100 -0.075 0.000 0.941 186 T CB -0.087 68.736 68.868 -0.076 0.000 1.026 186 T HN 0.468 nan 8.240 nan 0.000 0.533 187 L N 1.745 122.914 121.223 -0.091 0.000 2.051 187 L HA -0.038 4.301 4.340 -0.002 0.000 0.214 187 L C 1.930 178.725 176.870 -0.126 0.000 1.076 187 L CA 1.645 56.421 54.840 -0.107 0.000 0.758 187 L CB -0.928 41.082 42.059 -0.083 0.000 0.890 187 L HN 0.454 nan 8.230 nan 0.000 0.433 188 C N 0.306 119.553 119.300 -0.087 0.000 2.626 188 C HA 0.286 4.745 4.460 -0.002 0.000 0.266 188 C C 1.034 175.954 174.990 -0.117 0.000 1.317 188 C CA -1.260 57.721 59.018 -0.061 0.000 1.716 188 C CB -1.566 26.201 27.740 0.045 0.000 1.819 188 C HN 0.288 nan 8.230 nan 0.000 0.578 189 I N 1.321 121.808 120.570 -0.140 0.000 2.696 189 I HA 0.081 4.250 4.170 -0.002 0.000 0.284 189 I C 1.018 177.025 176.117 -0.182 0.000 1.129 189 I CA 0.791 61.996 61.300 -0.157 0.000 1.410 189 I CB -0.278 37.640 38.000 -0.135 0.000 1.399 189 I HN 0.241 nan 8.210 nan 0.000 0.579 190 S N 3.216 118.817 115.700 -0.165 0.000 3.667 190 S HA -0.209 4.260 4.470 -0.002 0.000 0.405 190 S C 0.130 174.743 174.600 0.023 0.000 0.913 190 S CA 0.470 58.604 58.200 -0.110 0.000 1.288 190 S CB -1.287 61.797 63.200 -0.193 0.000 0.905 190 S HN 0.872 nan 8.310 nan 0.000 0.550 191 N N 0.278 119.001 118.700 0.037 0.000 2.671 191 N HA 0.653 5.392 4.740 -0.002 0.000 0.303 191 N C -0.393 175.268 175.510 0.251 0.000 1.277 191 N CA -0.823 52.341 53.050 0.191 0.000 0.933 191 N CB 1.024 39.505 38.487 -0.010 0.000 1.190 191 N HN 0.429 nan 8.380 nan 0.000 0.600 192 E N -0.172 120.212 120.200 0.306 0.000 2.430 192 E HA 0.326 4.675 4.350 -0.002 0.000 0.279 192 E C -1.661 175.064 176.600 0.209 0.000 1.003 192 E CA -0.716 55.805 56.400 0.202 0.000 0.801 192 E CB 1.709 31.469 29.700 0.100 0.000 1.313 192 E HN 0.208 nan 8.360 nan 0.000 0.459 193 L N 2.296 123.531 121.223 0.019 0.000 2.289 193 L HA 0.341 4.680 4.340 -0.002 0.000 0.285 193 L C 0.884 177.669 176.870 -0.143 0.000 1.049 193 L CA 0.218 54.959 54.840 -0.166 0.000 0.804 193 L CB 1.058 42.994 42.059 -0.204 0.000 1.195 193 L HN 0.608 nan 8.230 nan 0.000 0.428 194 I N -1.351 119.079 120.570 -0.234 0.000 3.860 194 I HA 0.244 4.413 4.170 -0.002 0.000 0.319 194 I C 0.281 176.286 176.117 -0.186 0.000 1.279 194 I CA 0.147 61.301 61.300 -0.243 0.000 1.220 194 I CB -0.088 37.711 38.000 -0.335 0.000 1.027 194 I HN 0.421 nan 8.210 nan 0.000 0.428 195 H N 0.866 119.879 119.070 -0.094 0.000 2.896 195 H HA 0.413 4.968 4.556 -0.002 0.000 0.318 195 H C 1.226 176.503 175.328 -0.085 0.000 1.409 195 H CA -0.357 55.644 56.048 -0.079 0.000 1.328 195 H CB 1.415 31.131 29.762 -0.077 0.000 1.940 195 H HN 0.007 nan 8.280 nan 0.000 0.665 196 S N -0.268 115.484 115.700 0.087 0.000 2.414 196 S HA 0.017 4.486 4.470 -0.002 0.000 0.227 196 S C 0.946 175.548 174.600 0.003 0.000 1.022 196 S CA 0.420 58.631 58.200 0.019 0.000 0.958 196 S CB 0.590 63.792 63.200 0.004 0.000 0.797 196 S HN 0.518 nan 8.310 nan 0.000 0.493 197 R N 0.061 120.565 120.500 0.008 0.000 2.803 197 R HA 0.638 4.976 4.340 -0.002 0.000 0.276 197 R C -0.431 175.843 176.300 -0.043 0.000 0.978 197 R CA -0.325 55.773 56.100 -0.003 0.000 0.939 197 R CB 1.671 31.979 30.300 0.012 0.000 1.179 197 R HN 0.309 nan 8.270 nan 0.000 0.472 198 G N 0.297 109.064 108.800 -0.057 0.000 2.658 198 G HA2 0.607 4.566 3.960 -0.002 0.000 0.292 198 G HA3 0.607 4.566 3.960 -0.002 0.000 0.292 198 G C -1.427 173.531 174.900 0.097 0.000 1.320 198 G CA -0.442 44.569 45.100 -0.148 0.000 0.933 198 G HN 0.474 nan 8.290 nan 0.000 0.476 199 T N 0.248 114.939 114.554 0.228 0.000 2.993 199 T HA 0.572 4.921 4.350 -0.002 0.000 0.312 199 T C -1.531 173.511 174.700 0.571 0.000 1.115 199 T CA -0.283 62.023 62.100 0.345 0.000 1.027 199 T CB 1.196 70.168 68.868 0.172 0.000 1.116 199 T HN 0.875 nan 8.240 nan 0.000 0.464 200 F N 0.373 120.474 119.950 0.253 0.000 2.574 200 F HA 0.861 5.386 4.527 -0.003 0.000 0.313 200 F C -0.542 175.358 175.800 0.167 0.000 1.130 200 F CA -1.083 57.010 58.000 0.154 0.000 0.936 200 F CB 1.308 40.282 39.000 -0.043 0.000 1.219 200 F HN 0.534 nan 8.300 nan 0.000 0.445 201 S N 2.935 118.697 115.700 0.104 0.000 2.564 201 S HA 0.939 5.408 4.470 -0.002 0.000 0.274 201 S C -1.367 173.404 174.600 0.285 0.000 1.124 201 S CA -0.749 57.475 58.200 0.041 0.000 0.869 201 S CB 2.302 65.438 63.200 -0.107 0.000 1.105 201 S HN 1.329 nan 8.310 nan 0.000 0.472 202 F N -1.578 118.362 119.950 -0.016 0.000 2.693 202 F HA 0.691 5.216 4.527 -0.002 0.000 0.309 202 F C -0.219 175.608 175.800 0.045 0.000 1.129 202 F CA -1.292 56.730 58.000 0.036 0.000 0.948 202 F CB 0.644 39.682 39.000 0.063 0.000 1.315 202 F HN 0.365 nan 8.300 nan 0.000 0.447 203 V N -1.424 118.556 119.914 0.111 0.000 3.605 203 V HA 0.413 4.532 4.120 -0.002 0.000 0.284 203 V C 0.047 176.171 176.094 0.050 0.000 1.386 203 V CA 0.210 62.508 62.300 -0.004 0.000 1.053 203 V CB -0.094 31.735 31.823 0.011 0.000 0.857 203 V HN 0.823 nan 8.190 nan 0.000 0.436 204 K N 0.764 121.282 120.400 0.195 0.000 2.581 204 K HA 0.600 4.919 4.320 -0.002 0.000 0.249 204 K C -0.427 176.341 176.600 0.280 0.000 0.966 204 K CA 0.390 56.746 56.287 0.114 0.000 0.811 204 K CB 1.650 34.034 32.500 -0.193 0.000 1.223 204 K HN 0.600 nan 8.250 nan 0.000 0.438 205 G N 2.544 111.513 108.800 0.281 0.000 2.357 205 G HA2 0.102 4.061 3.960 -0.002 0.000 0.643 205 G HA3 0.102 4.061 3.960 -0.002 0.000 0.643 205 G C -1.925 173.222 174.900 0.411 0.000 1.358 205 G CA -1.013 44.270 45.100 0.306 0.000 0.986 205 G HN 0.377 nan 8.290 nan 0.000 0.620 206 I N 0.477 121.244 120.570 0.329 0.000 2.382 206 I HA 0.559 4.728 4.170 -0.002 0.000 0.285 206 I C -0.007 176.265 176.117 0.259 0.000 1.007 206 I CA -0.659 60.858 61.300 0.362 0.000 1.142 206 I CB 1.482 39.711 38.000 0.382 0.000 1.289 206 I HN 0.605 nan 8.210 nan 0.000 0.453 207 L N 7.723 129.074 121.223 0.213 0.000 2.322 207 L HA 0.648 4.987 4.340 -0.002 0.000 0.279 207 L C -0.344 176.661 176.870 0.225 0.000 1.036 207 L CA 0.066 54.940 54.840 0.058 0.000 0.807 207 L CB 0.871 42.718 42.059 -0.352 0.000 1.226 207 L HN 0.434 nan 8.230 nan 0.000 0.433 211 R N 3.673 124.182 120.500 0.015 0.000 2.387 211 R HA 0.791 5.130 4.340 -0.002 0.000 0.314 211 R C -0.631 175.649 176.300 -0.034 0.000 0.958 211 R CA -0.615 55.467 56.100 -0.030 0.000 0.846 211 R CB 2.313 32.588 30.300 -0.042 0.000 1.147 211 R HN 0.779 nan 8.270 nan 0.000 0.447 212 S N 0.331 116.039 115.700 0.014 0.000 2.671 212 S HA 0.559 5.028 4.470 -0.002 0.000 0.277 212 S C -0.736 173.927 174.600 0.105 0.000 1.165 212 S CA -0.827 57.404 58.200 0.053 0.000 0.822 212 S CB 2.297 65.552 63.200 0.092 0.000 1.150 212 S HN 0.458 nan 8.310 nan 0.000 0.479 213 T N -0.555 114.070 114.554 0.117 0.000 2.912 213 T HA 0.452 4.801 4.350 -0.002 0.000 0.299 213 T C -0.276 174.539 174.700 0.192 0.000 1.052 213 T CA -0.489 61.682 62.100 0.117 0.000 0.996 213 T CB 1.549 70.426 68.868 0.015 0.000 1.070 213 T HN 0.482 nan 8.240 nan 0.000 0.465 214 D N 1.950 122.524 120.400 0.290 0.000 2.077 214 D HA 0.092 4.730 4.640 -0.002 0.000 0.196 214 D C 1.370 177.731 176.300 0.102 0.000 0.986 214 D CA 1.366 55.486 54.000 0.199 0.000 0.829 214 D CB -0.364 40.584 40.800 0.246 0.000 0.983 214 D HN 0.613 nan 8.370 nan 0.000 0.453 215 L N 0.000 121.274 121.223 0.085 0.000 2.949 215 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 215 L CA 0.000 54.871 54.840 0.053 0.000 0.813 215 L CB 0.000 42.087 42.059 0.047 0.000 0.961 215 L HN 0.000 nan 8.230 nan 0.000 0.502