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 2dx7_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKTIGILGGM GPLATAELFR RIVIKTPAKR DQEHPKVIIF NNPQIPDRTA DATA SEQUENCE YILGKGEDPR PQLIWTAKRL EECGADFIIM PANTAHAFVE DIRKAIKIPI DATA SEQUENCE ISMIEETAKK VKELGFKKAG LLATTGTIVS GVYEKEFSKY GVEIMTPTED DATA SEQUENCE EQKDVMRGIY EGVKAGNLKL GRELLLKTAK ILEERGAECI IAGCTEVSVV DATA SEQUENCE LKQDDLKVPL IDPMDVIAEV AVKVALEK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.342 176.300 0.071 0.000 1.140 1 M CA 0.000 55.334 55.300 0.057 0.000 0.988 1 M CB 0.000 32.633 32.600 0.056 0.000 1.302 2 K N 0.862 121.330 120.400 0.113 0.000 2.118 2 K HA 0.585 5.012 4.320 0.178 0.000 0.267 2 K C -0.552 176.095 176.600 0.079 0.000 0.991 2 K CA -0.542 55.828 56.287 0.139 0.000 0.916 2 K CB 1.501 34.172 32.500 0.285 0.000 1.041 2 K HN 0.529 nan 8.250 nan 0.000 0.455 3 T N 2.860 117.405 114.554 -0.015 0.000 2.780 3 T HA 0.273 4.730 4.350 0.178 0.000 0.294 3 T C 0.435 174.912 174.700 -0.372 0.000 0.949 3 T CA -0.430 61.598 62.100 -0.121 0.000 1.074 3 T CB 0.138 68.946 68.868 -0.100 0.000 0.910 3 T HN 0.304 nan 8.240 nan 0.000 0.501 4 I N 2.955 123.282 120.570 -0.405 0.000 2.416 4 I HA 0.369 4.646 4.170 0.178 0.000 0.288 4 I C 1.124 176.963 176.117 -0.464 0.000 1.051 4 I CA -0.259 60.618 61.300 -0.706 0.000 1.375 4 I CB 0.738 38.549 38.000 -0.316 0.000 1.407 4 I HN 0.627 nan 8.210 nan 0.000 0.516 5 G N 7.413 115.908 108.800 -0.508 0.000 2.368 5 G HA2 0.681 4.748 3.960 0.178 0.000 0.320 5 G HA3 0.681 4.748 3.960 0.178 0.000 0.320 5 G C -0.620 174.186 174.900 -0.156 0.000 1.158 5 G CA -0.465 44.481 45.100 -0.257 0.000 0.912 5 G HN 0.523 nan 8.290 nan 0.000 0.456 6 I N 2.767 123.277 120.570 -0.101 0.000 2.382 6 I HA 0.231 4.508 4.170 0.178 0.000 0.285 6 I C -0.257 175.865 176.117 0.008 0.000 1.007 6 I CA -0.551 60.728 61.300 -0.034 0.000 1.142 6 I CB 2.055 40.029 38.000 -0.044 0.000 1.289 6 I HN 0.217 nan 8.210 nan 0.000 0.453 7 L N 7.338 128.575 121.223 0.023 0.000 2.328 7 L HA 0.527 4.974 4.340 0.178 0.000 0.280 7 L C 0.440 177.347 176.870 0.062 0.000 1.111 7 L CA 0.108 54.967 54.840 0.032 0.000 0.909 7 L CB 0.013 42.071 42.059 -0.002 0.000 1.277 7 L HN 0.750 nan 8.230 nan 0.000 0.433 8 G N 1.199 110.054 108.800 0.091 0.000 3.212 8 G HA2 0.552 4.619 3.960 0.178 0.000 0.188 8 G HA3 0.552 4.619 3.960 0.178 0.000 0.188 8 G C 0.442 175.408 174.900 0.111 0.000 1.254 8 G CA -0.155 45.002 45.100 0.094 0.000 0.957 8 G HN 0.750 nan 8.290 nan 0.000 0.596 9 G N -1.249 107.609 108.800 0.095 0.000 2.134 9 G HA2 -0.182 3.885 3.960 0.178 0.000 0.209 9 G HA3 -0.182 3.885 3.960 0.178 0.000 0.209 9 G C 0.255 175.200 174.900 0.075 0.000 0.993 9 G CA 0.512 45.667 45.100 0.092 0.000 0.669 9 G HN 0.627 nan 8.290 nan 0.000 0.519 10 M N 1.366 121.007 119.600 0.070 0.000 2.746 10 M HA 0.470 5.057 4.480 0.178 0.000 0.209 10 M C 0.788 177.111 176.300 0.038 0.000 1.077 10 M CA 0.068 55.404 55.300 0.059 0.000 0.695 10 M CB 1.172 33.820 32.600 0.081 0.000 1.416 10 M HN 0.264 nan 8.290 nan 0.000 0.459 11 G N 0.625 109.433 108.800 0.013 0.000 2.613 11 G HA2 0.517 4.584 3.960 0.178 0.000 0.303 11 G HA3 0.517 4.584 3.960 0.178 0.000 0.303 11 G C -2.371 172.549 174.900 0.034 0.000 1.312 11 G CA -1.342 43.768 45.100 0.016 0.000 1.036 11 G HN 0.162 nan 8.290 nan 0.000 0.513 12 P HA -0.102 nan 4.420 nan 0.000 0.215 12 P C 2.101 179.427 177.300 0.043 0.000 1.153 12 P CA 0.393 63.520 63.100 0.044 0.000 0.853 12 P CB 0.170 31.894 31.700 0.040 0.000 0.788 13 L N -0.312 120.929 121.223 0.031 0.000 2.046 13 L HA -0.098 4.349 4.340 0.178 0.000 0.208 13 L C 2.213 179.105 176.870 0.038 0.000 1.077 13 L CA 2.035 56.894 54.840 0.031 0.000 0.747 13 L CB -1.546 40.523 42.059 0.017 0.000 0.896 13 L HN -0.122 nan 8.230 nan 0.000 0.432 14 A N -1.911 120.929 122.820 0.034 0.000 1.972 14 A HA -0.177 4.250 4.320 0.178 0.000 0.219 14 A C 2.244 179.867 177.584 0.066 0.000 1.169 14 A CA 2.120 54.182 52.037 0.042 0.000 0.635 14 A CB -1.060 17.960 19.000 0.033 0.000 0.810 14 A HN 0.503 nan 8.150 nan 0.000 0.446 15 T N 0.153 114.749 114.554 0.070 0.000 2.777 15 T HA 0.026 4.483 4.350 0.178 0.000 0.266 15 T C 2.216 176.987 174.700 0.118 0.000 1.040 15 T CA 1.430 63.582 62.100 0.087 0.000 1.141 15 T CB -0.361 68.551 68.868 0.074 0.000 0.868 15 T HN 0.578 nan 8.240 nan 0.000 0.444 16 A N 1.311 124.197 122.820 0.110 0.000 1.930 16 A HA -0.072 4.355 4.320 0.178 0.000 0.217 16 A C 2.194 179.858 177.584 0.132 0.000 1.175 16 A CA 1.779 53.903 52.037 0.145 0.000 0.627 16 A CB -0.476 18.583 19.000 0.098 0.000 0.815 16 A HN 0.434 nan 8.150 nan 0.000 0.443 17 E N -0.117 120.137 120.200 0.089 0.000 2.072 17 E HA -0.145 4.312 4.350 0.178 0.000 0.191 17 E C 1.779 178.428 176.600 0.082 0.000 0.985 17 E CA 1.202 57.639 56.400 0.063 0.000 0.801 17 E CB -0.410 29.317 29.700 0.045 0.000 0.750 17 E HN 0.422 nan 8.360 nan 0.000 0.452 18 L N -0.013 121.278 121.223 0.114 0.000 2.046 18 L HA -0.050 4.397 4.340 0.178 0.000 0.208 18 L C 2.230 179.216 176.870 0.193 0.000 1.077 18 L CA 1.909 56.828 54.840 0.131 0.000 0.747 18 L CB -0.850 41.288 42.059 0.132 0.000 0.896 18 L HN 0.346 nan 8.230 nan 0.000 0.432 19 F N 0.126 120.096 119.950 0.033 0.000 2.102 19 F HA -0.262 4.371 4.527 0.177 0.000 0.298 19 F C 2.748 178.565 175.800 0.028 0.000 1.105 19 F CA 1.526 59.543 58.000 0.028 0.000 1.239 19 F CB -0.117 38.894 39.000 0.018 0.000 0.991 19 F HN 0.081 nan 8.300 nan 0.000 0.474 20 R N 0.670 121.106 120.500 -0.108 0.000 2.091 20 R HA -0.177 4.270 4.340 0.178 0.000 0.238 20 R C 2.344 178.575 176.300 -0.115 0.000 1.136 20 R CA 1.696 57.664 56.100 -0.219 0.000 0.959 20 R CB -0.245 29.990 30.300 -0.107 0.000 0.856 20 R HN 0.290 nan 8.270 nan 0.000 0.437 21 R N 0.010 120.498 120.500 -0.020 0.000 2.096 21 R HA -0.072 4.375 4.340 0.178 0.000 0.235 21 R C 2.346 178.661 176.300 0.025 0.000 1.127 21 R CA 1.443 57.548 56.100 0.008 0.000 0.968 21 R CB -0.287 30.035 30.300 0.036 0.000 0.861 21 R HN 0.311 nan 8.270 nan 0.000 0.440 22 I N 0.248 120.853 120.570 0.058 0.000 2.226 22 I HA -0.260 4.017 4.170 0.178 0.000 0.245 22 I C 2.176 178.333 176.117 0.067 0.000 1.100 22 I CA 1.167 62.527 61.300 0.100 0.000 1.374 22 I CB -0.164 37.958 38.000 0.204 0.000 1.057 22 I HN -0.019 nan 8.210 nan 0.000 0.413 23 V N 0.892 120.793 119.914 -0.022 0.000 2.358 23 V HA -0.258 3.969 4.120 0.178 0.000 0.246 23 V C 2.359 178.469 176.094 0.026 0.000 1.047 23 V CA 1.408 63.699 62.300 -0.016 0.000 1.035 23 V CB -0.426 31.266 31.823 -0.218 0.000 0.658 23 V HN 0.298 nan 8.190 nan 0.000 0.452 24 I N 0.076 120.636 120.570 -0.016 0.000 2.226 24 I HA -0.170 4.107 4.170 0.178 0.000 0.245 24 I C 2.180 178.308 176.117 0.019 0.000 1.100 24 I CA 1.606 62.906 61.300 0.001 0.000 1.374 24 I CB -0.970 37.021 38.000 -0.014 0.000 1.057 24 I HN 0.294 nan 8.210 nan 0.000 0.413 25 K N 0.263 120.677 120.400 0.023 0.000 2.525 25 K HA 0.035 4.462 4.320 0.178 0.000 0.192 25 K C 0.389 177.000 176.600 0.019 0.000 1.029 25 K CA 0.205 56.505 56.287 0.023 0.000 1.029 25 K CB -0.383 32.136 32.500 0.032 0.000 0.814 25 K HN 0.150 nan 8.250 nan 0.000 0.503 26 T N 3.869 118.437 114.554 0.024 0.000 2.728 26 T HA 0.225 4.682 4.350 0.178 0.000 0.296 26 T C -2.423 172.223 174.700 -0.090 0.000 0.940 26 T CA -1.428 60.657 62.100 -0.024 0.000 1.013 26 T CB 1.147 70.014 68.868 -0.001 0.000 0.912 26 T HN 0.054 nan 8.240 nan 0.000 0.484 27 P HA 0.681 nan 4.420 nan 0.000 0.288 27 P C -1.363 175.824 177.300 -0.189 0.000 1.267 27 P CA -0.592 62.447 63.100 -0.101 0.000 0.815 27 P CB 1.247 32.912 31.700 -0.057 0.000 0.989 28 A N 2.587 125.319 122.820 -0.147 0.000 2.581 28 A HA 0.370 4.797 4.320 0.178 0.000 0.294 28 A C 0.425 177.999 177.584 -0.017 0.000 1.035 28 A CA -0.614 51.335 52.037 -0.146 0.000 0.684 28 A CB 0.929 19.680 19.000 -0.415 0.000 1.282 28 A HN 0.321 nan 8.150 nan 0.000 0.417 29 K N 0.284 120.686 120.400 0.004 0.000 2.166 29 K HA 0.082 4.509 4.320 0.178 0.000 0.201 29 K C 0.673 177.308 176.600 0.058 0.000 1.052 29 K CA 1.298 57.602 56.287 0.027 0.000 0.969 29 K CB 0.122 32.631 32.500 0.016 0.000 0.761 29 K HN 0.786 nan 8.250 nan 0.000 0.459 30 R N 0.059 120.608 120.500 0.082 0.000 2.774 30 R HA 0.299 4.746 4.340 0.178 0.000 0.272 30 R C -0.484 175.933 176.300 0.195 0.000 1.000 30 R CA -0.667 55.495 56.100 0.103 0.000 0.906 30 R CB 0.699 31.036 30.300 0.061 0.000 1.227 30 R HN -0.334 nan 8.270 nan 0.000 0.468 31 D N 1.239 121.723 120.400 0.141 0.000 2.149 31 D HA -0.191 4.556 4.640 0.178 0.000 0.194 31 D C 1.260 177.676 176.300 0.193 0.000 1.001 31 D CA 1.826 55.896 54.000 0.115 0.000 0.849 31 D CB 0.025 40.800 40.800 -0.041 0.000 0.939 31 D HN 0.515 nan 8.370 nan 0.000 0.449 32 Q N 0.239 120.108 119.800 0.116 0.000 2.515 32 Q HA -0.077 4.370 4.340 0.178 0.000 0.215 32 Q C 1.174 177.234 176.000 0.101 0.000 0.983 32 Q CA 0.687 56.544 55.803 0.090 0.000 0.905 32 Q CB -0.128 28.642 28.738 0.054 0.000 0.961 32 Q HN 0.495 nan 8.270 nan 0.000 0.503 33 E N -0.877 119.401 120.200 0.130 0.000 2.474 33 E HA 0.040 4.497 4.350 0.178 0.000 0.195 33 E C -0.240 176.362 176.600 0.003 0.000 1.039 33 E CA -0.115 56.313 56.400 0.047 0.000 0.881 33 E CB 0.341 30.039 29.700 -0.004 0.000 0.970 33 E HN 0.451 nan 8.360 nan 0.000 0.486 34 H N 1.900 120.987 119.070 0.029 0.000 2.511 34 H HA 0.190 4.852 4.556 0.177 0.000 0.346 34 H C -1.966 173.389 175.328 0.046 0.000 1.128 34 H CA -1.835 54.236 56.048 0.039 0.000 1.342 34 H CB 1.031 30.817 29.762 0.040 0.000 1.470 34 H HN 0.052 nan 8.280 nan 0.000 0.546 35 P HA 0.111 nan 4.420 nan 0.000 0.276 35 P C -0.508 176.856 177.300 0.106 0.000 1.244 35 P CA -0.518 62.648 63.100 0.110 0.000 0.801 35 P CB 1.536 33.298 31.700 0.103 0.000 1.006 36 K N 0.627 121.061 120.400 0.056 0.000 2.326 36 K HA 0.373 4.800 4.320 0.178 0.000 0.275 36 K C -0.535 176.056 176.600 -0.015 0.000 1.018 36 K CA -0.402 55.898 56.287 0.022 0.000 0.962 36 K CB 0.571 33.067 32.500 -0.007 0.000 0.953 36 K HN 0.230 nan 8.250 nan 0.000 0.475 37 V N 5.074 124.963 119.914 -0.041 0.000 2.569 37 V HA 0.347 4.574 4.120 0.178 0.000 0.301 37 V C -0.489 175.479 176.094 -0.210 0.000 1.044 37 V CA -0.741 61.482 62.300 -0.128 0.000 0.874 37 V CB 1.472 33.230 31.823 -0.109 0.000 1.002 37 V HN 0.620 nan 8.190 nan 0.000 0.424 38 I N 6.000 126.447 120.570 -0.206 0.000 2.355 38 I HA 0.509 4.786 4.170 0.178 0.000 0.288 38 I C -0.642 175.357 176.117 -0.196 0.000 0.999 38 I CA -0.304 60.884 61.300 -0.187 0.000 1.163 38 I CB 1.521 39.442 38.000 -0.131 0.000 1.316 38 I HN 0.445 nan 8.210 nan 0.000 0.454 39 I N 6.301 126.732 120.570 -0.232 0.000 2.362 39 I HA 0.280 4.557 4.170 0.178 0.000 0.289 39 I C -0.853 175.210 176.117 -0.090 0.000 0.994 39 I CA -0.531 60.661 61.300 -0.180 0.000 1.158 39 I CB 1.674 39.500 38.000 -0.290 0.000 1.315 39 I HN 0.401 nan 8.210 nan 0.000 0.451 40 F N 7.146 127.033 119.950 -0.105 0.000 2.311 40 F HA 0.309 4.941 4.527 0.175 0.000 0.371 40 F C 0.263 176.049 175.800 -0.024 0.000 1.083 40 F CA -0.852 57.109 58.000 -0.065 0.000 1.113 40 F CB 0.547 39.499 39.000 -0.079 0.000 1.349 40 F HN 0.424 nan 8.300 nan 0.000 0.470 41 N N 4.681 123.489 118.700 0.180 0.000 2.439 41 N HA 0.009 4.856 4.740 0.178 0.000 0.243 41 N C -0.934 174.755 175.510 0.298 0.000 1.088 41 N CA 0.112 53.267 53.050 0.175 0.000 0.940 41 N CB 0.209 38.727 38.487 0.053 0.000 1.180 41 N HN 0.524 nan 8.380 nan 0.000 0.505 42 N N 5.139 124.048 118.700 0.350 0.000 2.898 42 N HA 0.335 5.182 4.740 0.178 0.000 0.245 42 N C -2.136 173.474 175.510 0.168 0.000 1.185 42 N CA -2.224 51.022 53.050 0.327 0.000 0.879 42 N CB 1.339 40.006 38.487 0.300 0.000 1.157 42 N HN 0.365 nan 8.380 nan 0.000 0.503 43 P HA -0.029 nan 4.420 nan 0.000 0.226 43 P C 0.519 177.858 177.300 0.064 0.000 1.153 43 P CA 0.855 64.006 63.100 0.084 0.000 0.777 43 P CB 0.439 32.180 31.700 0.069 0.000 0.794 44 Q N -0.775 119.061 119.800 0.059 0.000 2.482 44 Q HA 0.089 4.536 4.340 0.178 0.000 0.209 44 Q C 0.504 176.505 176.000 0.003 0.000 0.961 44 Q CA 0.166 55.982 55.803 0.021 0.000 0.945 44 Q CB -0.839 27.896 28.738 -0.006 0.000 1.012 44 Q HN 0.329 nan 8.270 nan 0.000 0.515 45 I N 2.348 122.931 120.570 0.022 0.000 2.598 45 I HA 0.038 4.315 4.170 0.178 0.000 0.284 45 I C -1.936 174.189 176.117 0.012 0.000 1.140 45 I CA -1.850 59.453 61.300 0.005 0.000 1.420 45 I CB 0.574 38.591 38.000 0.027 0.000 1.387 45 I HN -0.049 nan 8.210 nan 0.000 0.553 46 P HA -0.052 nan 4.420 nan 0.000 0.267 46 P C -0.687 176.648 177.300 0.058 0.000 1.200 46 P CA -0.149 62.957 63.100 0.010 0.000 0.772 46 P CB 0.358 32.039 31.700 -0.030 0.000 0.855 47 D N 1.610 122.071 120.400 0.100 0.000 2.531 47 D HA -0.066 4.681 4.640 0.178 0.000 0.239 47 D C 1.044 177.459 176.300 0.191 0.000 1.144 47 D CA 0.393 54.490 54.000 0.162 0.000 0.869 47 D CB 0.613 41.532 40.800 0.198 0.000 1.160 47 D HN 0.098 nan 8.370 nan 0.000 0.484 48 R N 1.768 122.404 120.500 0.228 0.000 2.066 48 R HA -0.045 4.402 4.340 0.178 0.000 0.232 48 R C 2.207 178.710 176.300 0.339 0.000 1.131 48 R CA 1.406 57.699 56.100 0.321 0.000 0.955 48 R CB -0.945 29.558 30.300 0.338 0.000 0.851 48 R HN 0.475 nan 8.270 nan 0.000 0.432 49 T N 0.765 115.482 114.554 0.271 0.000 2.708 49 T HA -0.135 4.322 4.350 0.178 0.000 0.266 49 T C 1.886 176.672 174.700 0.144 0.000 1.037 49 T CA 1.563 63.786 62.100 0.205 0.000 1.146 49 T CB -0.453 68.541 68.868 0.210 0.000 0.865 49 T HN 0.379 nan 8.240 nan 0.000 0.435 50 A N 0.572 123.470 122.820 0.131 0.000 1.908 50 A HA -0.156 4.271 4.320 0.178 0.000 0.218 50 A C 2.102 179.753 177.584 0.112 0.000 1.181 50 A CA 1.826 53.911 52.037 0.079 0.000 0.627 50 A CB -1.015 18.028 19.000 0.072 0.000 0.818 50 A HN 0.619 nan 8.150 nan 0.000 0.445 51 Y N 0.433 120.781 120.300 0.080 0.000 2.163 51 Y HA -0.133 4.520 4.550 0.172 0.000 0.288 51 Y C 1.966 177.935 175.900 0.116 0.000 1.136 51 Y CA 1.551 59.697 58.100 0.077 0.000 1.147 51 Y CB -0.326 38.169 38.460 0.059 0.000 0.987 51 Y HN 0.261 nan 8.280 nan 0.000 0.509 52 I N 0.107 120.705 120.570 0.047 0.000 2.335 52 I HA -0.307 3.970 4.170 0.178 0.000 0.251 52 I C 1.636 177.689 176.117 -0.106 0.000 1.129 52 I CA 1.282 62.563 61.300 -0.032 0.000 1.402 52 I CB -0.332 37.733 38.000 0.107 0.000 1.069 52 I HN 0.231 nan 8.210 nan 0.000 0.424 53 L N 0.550 121.735 121.223 -0.064 0.000 2.611 53 L HA 0.236 4.683 4.340 0.178 0.000 0.229 53 L C 1.357 178.176 176.870 -0.085 0.000 1.137 53 L CA 0.236 55.038 54.840 -0.062 0.000 0.901 53 L CB -0.490 41.548 42.059 -0.034 0.000 1.098 53 L HN 0.452 nan 8.230 nan 0.000 0.456 54 G N 0.926 109.637 108.800 -0.147 0.000 2.198 54 G HA2 -0.270 3.797 3.960 0.178 0.000 0.260 54 G HA3 -0.270 3.797 3.960 0.178 0.000 0.260 54 G C 0.651 175.519 174.900 -0.054 0.000 1.025 54 G CA 0.196 45.219 45.100 -0.128 0.000 0.769 54 G HN 0.328 nan 8.290 nan 0.000 0.507 55 K N -0.245 120.138 120.400 -0.027 0.000 2.506 55 K HA 0.468 4.895 4.320 0.178 0.000 0.204 55 K C 0.919 177.537 176.600 0.030 0.000 1.045 55 K CA 0.527 56.812 56.287 -0.003 0.000 1.074 55 K CB 1.268 33.757 32.500 -0.018 0.000 0.842 55 K HN 0.991 nan 8.250 nan 0.000 0.514 56 G N -0.009 108.836 108.800 0.074 0.000 2.559 56 G HA2 0.238 4.305 3.960 0.178 0.000 0.291 56 G HA3 0.238 4.305 3.960 0.178 0.000 0.291 56 G C -1.303 173.709 174.900 0.186 0.000 1.424 56 G CA -0.576 44.587 45.100 0.106 0.000 0.786 56 G HN -0.159 nan 8.290 nan 0.000 0.485 57 E N 0.481 120.747 120.200 0.110 0.000 2.404 57 E HA 0.110 4.567 4.350 0.178 0.000 0.261 57 E C -0.341 176.222 176.600 -0.062 0.000 1.074 57 E CA -0.183 56.248 56.400 0.053 0.000 0.917 57 E CB 1.167 30.854 29.700 -0.022 0.000 0.965 57 E HN 0.439 nan 8.360 nan 0.000 0.433 58 D N 2.939 123.132 120.400 -0.345 0.000 2.401 58 D HA 0.001 4.748 4.640 0.178 0.000 0.254 58 D C -1.591 174.352 176.300 -0.595 0.000 1.192 58 D CA -1.345 52.058 54.000 -0.995 0.000 0.885 58 D CB 0.867 41.163 40.800 -0.839 0.000 1.147 58 D HN 0.108 nan 8.370 nan 0.000 0.478 59 P HA 0.063 nan 4.420 nan 0.000 0.255 59 P C 1.088 178.174 177.300 -0.356 0.000 1.248 59 P CA 0.104 62.990 63.100 -0.355 0.000 0.807 59 P CB 0.554 32.120 31.700 -0.223 0.000 1.150 60 R N 0.519 120.714 120.500 -0.509 0.000 2.091 60 R HA -0.074 4.373 4.340 0.178 0.000 0.238 60 R C -0.423 175.765 176.300 -0.187 0.000 1.136 60 R CA 1.820 57.713 56.100 -0.346 0.000 0.959 60 R CB -1.886 28.188 30.300 -0.377 0.000 0.856 60 R HN 0.284 nan 8.270 nan 0.000 0.437 61 P HA -0.156 nan 4.420 nan 0.000 0.215 61 P C 1.114 178.385 177.300 -0.048 0.000 1.153 61 P CA 1.177 64.215 63.100 -0.103 0.000 0.853 61 P CB 0.066 31.692 31.700 -0.125 0.000 0.788 62 Q N -0.981 118.771 119.800 -0.080 0.000 2.123 62 Q HA -0.015 4.432 4.340 0.178 0.000 0.199 62 Q C 2.264 178.286 176.000 0.036 0.000 0.966 62 Q CA 1.026 56.815 55.803 -0.023 0.000 0.845 62 Q CB -0.769 27.924 28.738 -0.076 0.000 0.907 62 Q HN 0.333 nan 8.270 nan 0.000 0.439 63 L N 0.134 121.341 121.223 -0.027 0.000 2.017 63 L HA -0.191 4.256 4.340 0.178 0.000 0.208 63 L C 2.378 179.236 176.870 -0.019 0.000 1.073 63 L CA 1.030 55.857 54.840 -0.022 0.000 0.745 63 L CB -0.415 41.622 42.059 -0.037 0.000 0.894 63 L HN 0.168 nan 8.230 nan 0.000 0.432 64 I N -1.610 118.952 120.570 -0.013 0.000 2.226 64 I HA -0.321 3.956 4.170 0.178 0.000 0.245 64 I C 2.377 178.492 176.117 -0.004 0.000 1.100 64 I CA 1.516 62.808 61.300 -0.014 0.000 1.374 64 I CB -0.347 37.647 38.000 -0.009 0.000 1.057 64 I HN 0.423 nan 8.210 nan 0.000 0.413 65 W N 1.829 123.043 121.300 -0.144 0.000 2.358 65 W HA -0.227 4.531 4.660 0.164 0.000 0.303 65 W C 2.547 178.918 176.519 -0.246 0.000 1.208 65 W CA 2.186 59.433 57.345 -0.165 0.000 1.274 65 W CB -0.451 28.913 29.460 -0.160 0.000 1.138 65 W HN -0.038 nan 8.180 nan 0.000 0.515 66 T N 0.630 115.102 114.554 -0.137 0.000 2.746 66 T HA -0.196 4.261 4.350 0.178 0.000 0.267 66 T C 1.956 176.385 174.700 -0.451 0.000 1.039 66 T CA 1.956 63.749 62.100 -0.512 0.000 1.142 66 T CB -0.967 67.733 68.868 -0.279 0.000 0.866 66 T HN 0.263 nan 8.240 nan 0.000 0.444 67 A N 1.842 124.513 122.820 -0.247 0.000 1.902 67 A HA -0.113 4.314 4.320 0.178 0.000 0.217 67 A C 2.269 179.722 177.584 -0.217 0.000 1.181 67 A CA 1.474 53.404 52.037 -0.179 0.000 0.623 67 A CB -0.421 18.517 19.000 -0.103 0.000 0.818 67 A HN 0.447 nan 8.150 nan 0.000 0.443 68 K N -0.875 119.364 120.400 -0.269 0.000 2.147 68 K HA -0.081 4.346 4.320 0.178 0.000 0.205 68 K C 2.215 178.606 176.600 -0.348 0.000 1.049 68 K CA 0.955 57.081 56.287 -0.268 0.000 0.936 68 K CB -0.127 32.222 32.500 -0.253 0.000 0.722 68 K HN 0.234 nan 8.250 nan 0.000 0.446 69 R N 0.906 121.067 120.500 -0.565 0.000 2.092 69 R HA -0.031 4.416 4.340 0.178 0.000 0.231 69 R C 2.302 178.471 176.300 -0.218 0.000 1.119 69 R CA 0.941 56.736 56.100 -0.507 0.000 0.970 69 R CB -0.661 29.124 30.300 -0.859 0.000 0.864 69 R HN 0.246 nan 8.270 nan 0.000 0.440 70 L N 0.729 121.836 121.223 -0.194 0.000 2.046 70 L HA -0.177 4.270 4.340 0.178 0.000 0.208 70 L C 2.353 179.165 176.870 -0.096 0.000 1.077 70 L CA 1.416 56.202 54.840 -0.091 0.000 0.747 70 L CB -0.331 41.674 42.059 -0.090 0.000 0.896 70 L HN 0.242 nan 8.230 nan 0.000 0.432 71 E N -0.205 119.927 120.200 -0.113 0.000 2.031 71 E HA -0.294 4.163 4.350 0.178 0.000 0.193 71 E C 2.070 178.624 176.600 -0.078 0.000 0.994 71 E CA 1.449 57.798 56.400 -0.086 0.000 0.800 71 E CB -0.093 29.556 29.700 -0.084 0.000 0.752 71 E HN 0.435 nan 8.360 nan 0.000 0.447 72 E N 0.358 120.500 120.200 -0.095 0.000 2.118 72 E HA -0.219 4.238 4.350 0.178 0.000 0.195 72 E C 2.026 178.590 176.600 -0.060 0.000 0.992 72 E CA 0.991 57.345 56.400 -0.077 0.000 0.804 72 E CB -0.099 29.544 29.700 -0.094 0.000 0.741 72 E HN 0.229 nan 8.360 nan 0.000 0.458 73 C N -0.616 118.647 119.300 -0.063 0.000 2.432 73 C HA 0.140 4.707 4.460 0.178 0.000 0.282 73 C C 1.778 176.737 174.990 -0.052 0.000 1.388 73 C CA 1.189 60.178 59.018 -0.048 0.000 1.777 73 C CB -1.009 26.710 27.740 -0.034 0.000 1.882 73 C HN 0.771 nan 8.230 nan 0.000 0.520 74 G N -1.212 107.554 108.800 -0.056 0.000 2.273 74 G HA2 0.137 4.204 3.960 0.178 0.000 0.162 74 G HA3 0.137 4.204 3.960 0.178 0.000 0.162 74 G C 0.087 174.947 174.900 -0.067 0.000 1.006 74 G CA 0.134 45.202 45.100 -0.053 0.000 0.704 74 G HN 0.921 nan 8.290 nan 0.000 0.487 75 A N 0.360 123.128 122.820 -0.086 0.000 2.425 75 A HA 0.577 5.004 4.320 0.178 0.000 0.249 75 A C 0.959 178.492 177.584 -0.086 0.000 1.084 75 A CA 0.703 52.666 52.037 -0.124 0.000 0.781 75 A CB 0.391 19.303 19.000 -0.147 0.000 1.019 75 A HN 0.120 nan 8.150 nan 0.000 0.490 76 D N 0.077 120.420 120.400 -0.095 0.000 2.355 76 D HA 0.215 4.962 4.640 0.178 0.000 0.206 76 D C -0.184 176.207 176.300 0.152 0.000 1.010 76 D CA 1.238 55.258 54.000 0.033 0.000 0.875 76 D CB 0.198 41.056 40.800 0.096 0.000 0.966 76 D HN 0.563 nan 8.370 nan 0.000 0.512 77 F N -0.785 119.164 119.950 -0.003 0.000 2.719 77 F HA 0.538 5.166 4.527 0.169 0.000 0.309 77 F C -1.863 173.938 175.800 0.001 0.000 1.138 77 F CA -1.388 56.612 58.000 0.000 0.000 0.943 77 F CB 0.861 39.866 39.000 0.009 0.000 1.304 77 F HN -0.381 nan 8.300 nan 0.000 0.445 78 I N 3.296 124.009 120.570 0.239 0.000 2.646 78 I HA 0.635 4.912 4.170 0.178 0.000 0.299 78 I C -0.684 175.565 176.117 0.221 0.000 1.036 78 I CA -1.191 60.174 61.300 0.108 0.000 1.074 78 I CB 2.220 40.243 38.000 0.038 0.000 1.258 78 I HN 0.768 nan 8.210 nan 0.000 0.430 79 I N 2.549 123.209 120.570 0.151 0.000 2.689 79 I HA 0.659 4.936 4.170 0.178 0.000 0.299 79 I C -1.090 175.103 176.117 0.126 0.000 1.059 79 I CA -0.814 60.598 61.300 0.186 0.000 1.055 79 I CB 2.304 40.436 38.000 0.220 0.000 1.243 79 I HN 0.622 nan 8.210 nan 0.000 0.425 80 M N 7.470 127.168 119.600 0.162 0.000 2.067 80 M HA 0.450 5.037 4.480 0.178 0.000 0.286 80 M C -2.566 173.871 176.300 0.229 0.000 0.922 80 M CA -1.717 53.668 55.300 0.142 0.000 0.937 80 M CB 2.272 34.888 32.600 0.026 0.000 1.550 80 M HN 0.384 nan 8.290 nan 0.000 0.433 81 P HA 0.168 nan 4.420 nan 0.000 0.232 81 P C -1.075 176.309 177.300 0.140 0.000 1.738 81 P CA 0.231 63.416 63.100 0.143 0.000 0.948 81 P CB -0.429 31.337 31.700 0.110 0.000 1.943 82 A N 1.684 124.623 122.820 0.199 0.000 2.604 82 A HA 0.247 4.674 4.320 0.178 0.000 0.285 82 A C 1.016 178.771 177.584 0.286 0.000 1.095 82 A CA -0.652 51.498 52.037 0.188 0.000 0.842 82 A CB 0.188 19.285 19.000 0.162 0.000 1.385 82 A HN 0.048 nan 8.150 nan 0.000 0.404 83 N N 0.952 119.763 118.700 0.184 0.000 2.069 83 N HA -0.150 4.697 4.740 0.178 0.000 0.191 83 N C 1.458 177.081 175.510 0.187 0.000 1.031 83 N CA 2.234 55.370 53.050 0.143 0.000 0.852 83 N CB 0.034 38.613 38.487 0.153 0.000 1.018 83 N HN 0.694 nan 8.380 nan 0.000 0.423 84 T N 1.481 116.135 114.554 0.167 0.000 2.720 84 T HA -0.084 4.373 4.350 0.178 0.000 0.268 84 T C 2.060 176.845 174.700 0.141 0.000 1.037 84 T CA 1.256 63.439 62.100 0.139 0.000 1.144 84 T CB -0.331 68.635 68.868 0.164 0.000 0.864 84 T HN 0.335 nan 8.240 nan 0.000 0.444 85 A N 1.104 124.056 122.820 0.220 0.000 2.076 85 A HA -0.156 4.271 4.320 0.178 0.000 0.220 85 A C 1.799 179.464 177.584 0.134 0.000 1.160 85 A CA 1.421 53.609 52.037 0.252 0.000 0.653 85 A CB -0.838 18.278 19.000 0.194 0.000 0.801 85 A HN 0.572 nan 8.150 nan 0.000 0.455 86 H N -0.639 118.439 119.070 0.014 0.000 2.561 86 H HA 0.208 4.820 4.556 0.093 0.000 0.278 86 H C 2.108 177.350 175.328 -0.144 0.000 1.014 86 H CA 0.693 56.721 56.048 -0.035 0.000 1.211 86 H CB -0.089 29.640 29.762 -0.055 0.000 1.365 86 H HN 0.526 nan 8.280 nan 0.000 0.594 87 A N -0.184 122.489 122.820 -0.245 0.000 2.121 87 A HA -0.057 4.370 4.320 0.178 0.000 0.218 87 A C 0.820 177.989 177.584 -0.693 0.000 1.154 87 A CA 0.855 52.559 52.037 -0.557 0.000 0.679 87 A CB -0.394 18.075 19.000 -0.885 0.000 0.795 87 A HN 0.377 nan 8.150 nan 0.000 0.458 88 F N -2.396 117.583 119.950 0.048 0.000 2.764 88 F HA 0.236 4.842 4.527 0.132 0.000 0.310 88 F C 1.499 177.289 175.800 -0.016 0.000 1.124 88 F CA -0.214 57.799 58.000 0.022 0.000 1.252 88 F CB 0.123 39.132 39.000 0.016 0.000 1.010 88 F HN 0.002 nan 8.300 nan 0.000 0.518 89 V N 0.652 120.595 119.914 0.049 0.000 2.332 89 V HA -0.236 3.991 4.120 0.178 0.000 0.248 89 V C 2.268 178.379 176.094 0.029 0.000 1.055 89 V CA 2.268 64.562 62.300 -0.010 0.000 1.038 89 V CB 0.022 31.818 31.823 -0.046 0.000 0.651 89 V HN 0.263 nan 8.190 nan 0.000 0.450 90 E N -0.237 119.992 120.200 0.048 0.000 2.106 90 E HA -0.174 4.283 4.350 0.178 0.000 0.192 90 E C 1.984 178.617 176.600 0.056 0.000 0.984 90 E CA 1.427 57.856 56.400 0.047 0.000 0.806 90 E CB -0.447 29.281 29.700 0.047 0.000 0.750 90 E HN 0.700 nan 8.360 nan 0.000 0.458 91 D N 0.469 120.922 120.400 0.088 0.000 2.144 91 D HA -0.068 4.679 4.640 0.178 0.000 0.200 91 D C 2.142 178.467 176.300 0.043 0.000 0.978 91 D CA 0.587 54.633 54.000 0.076 0.000 0.833 91 D CB -0.021 40.847 40.800 0.114 0.000 0.961 91 D HN 0.240 nan 8.370 nan 0.000 0.470 92 I N 0.725 121.321 120.570 0.043 0.000 2.233 92 I HA -0.183 4.094 4.170 0.178 0.000 0.243 92 I C 2.554 178.674 176.117 0.005 0.000 1.093 92 I CA 0.740 62.047 61.300 0.012 0.000 1.380 92 I CB -0.162 37.838 38.000 0.000 0.000 1.067 92 I HN -0.157 nan 8.210 nan 0.000 0.413 93 R N 1.269 121.776 120.500 0.012 0.000 2.096 93 R HA -0.185 4.262 4.340 0.178 0.000 0.240 93 R C 2.244 178.550 176.300 0.011 0.000 1.139 93 R CA 1.530 57.637 56.100 0.012 0.000 0.952 93 R CB -0.282 30.029 30.300 0.018 0.000 0.854 93 R HN 0.333 nan 8.270 nan 0.000 0.436 94 K N -0.200 120.209 120.400 0.015 0.000 2.280 94 K HA -0.062 4.365 4.320 0.178 0.000 0.202 94 K C 1.730 178.334 176.600 0.006 0.000 1.047 94 K CA 1.184 57.479 56.287 0.013 0.000 0.942 94 K CB 0.093 32.604 32.500 0.018 0.000 0.739 94 K HN 0.179 nan 8.250 nan 0.000 0.457 95 A N 1.141 123.962 122.820 0.002 0.000 2.238 95 A HA 0.167 4.594 4.320 0.178 0.000 0.210 95 A C 1.037 178.614 177.584 -0.013 0.000 1.179 95 A CA -0.137 51.897 52.037 -0.005 0.000 0.827 95 A CB -0.236 18.759 19.000 -0.008 0.000 0.856 95 A HN 0.334 nan 8.150 nan 0.000 0.488 96 I N -4.462 116.101 120.570 -0.012 0.000 3.237 96 I HA 0.502 4.779 4.170 0.178 0.000 0.308 96 I C 0.501 176.613 176.117 -0.009 0.000 1.093 96 I CA -1.024 60.265 61.300 -0.019 0.000 1.001 96 I CB 2.007 39.991 38.000 -0.027 0.000 1.245 96 I HN 0.042 nan 8.210 nan 0.000 0.485 97 K N 1.559 121.953 120.400 -0.011 0.000 2.374 97 K HA 0.406 4.833 4.320 0.178 0.000 0.202 97 K C -0.001 176.604 176.600 0.008 0.000 1.040 97 K CA -0.185 56.101 56.287 -0.002 0.000 1.085 97 K CB 0.091 32.587 32.500 -0.007 0.000 0.873 97 K HN 0.769 nan 8.250 nan 0.000 0.539 98 I N -1.525 119.052 120.570 0.012 0.000 2.846 98 I HA 0.591 4.868 4.170 0.178 0.000 0.307 98 I C -2.927 173.221 176.117 0.052 0.000 1.053 98 I CA -3.193 58.129 61.300 0.037 0.000 1.050 98 I CB 1.613 39.636 38.000 0.039 0.000 1.239 98 I HN -0.260 nan 8.210 nan 0.000 0.439 99 P HA 0.435 nan 4.420 nan 0.000 0.274 99 P C -0.979 176.389 177.300 0.114 0.000 1.231 99 P CA -0.116 63.031 63.100 0.078 0.000 0.790 99 P CB 0.786 32.522 31.700 0.061 0.000 0.951 100 I N 2.430 123.049 120.570 0.082 0.000 2.439 100 I HA 0.331 4.608 4.170 0.178 0.000 0.285 100 I C -0.131 176.040 176.117 0.090 0.000 1.021 100 I CA -0.658 60.699 61.300 0.095 0.000 1.091 100 I CB 1.299 39.322 38.000 0.040 0.000 1.242 100 I HN 0.128 nan 8.210 nan 0.000 0.439 101 I N 5.107 125.750 120.570 0.122 0.000 2.301 101 I HA 0.104 4.381 4.170 0.178 0.000 0.292 101 I C 0.811 177.015 176.117 0.145 0.000 1.046 101 I CA -0.023 61.326 61.300 0.081 0.000 1.282 101 I CB 1.244 39.258 38.000 0.023 0.000 1.409 101 I HN 0.538 nan 8.210 nan 0.000 0.484 102 S N 6.472 122.258 115.700 0.143 0.000 2.533 102 S HA 0.161 4.738 4.470 0.178 0.000 0.282 102 S C 1.243 175.904 174.600 0.102 0.000 1.304 102 S CA -0.371 57.968 58.200 0.232 0.000 1.063 102 S CB 0.671 63.982 63.200 0.185 0.000 0.881 102 S HN 0.636 nan 8.310 nan 0.000 0.493 103 M N 4.609 124.213 119.600 0.007 0.000 2.175 103 M HA -0.076 4.511 4.480 0.178 0.000 0.264 103 M C 1.480 177.675 176.300 -0.176 0.000 1.063 103 M CA 1.138 56.364 55.300 -0.123 0.000 1.119 103 M CB -0.321 32.145 32.600 -0.223 0.000 1.377 103 M HN 0.697 nan 8.290 nan 0.000 0.415 104 I N 0.275 120.641 120.570 -0.340 0.000 2.142 104 I HA -0.276 4.001 4.170 0.178 0.000 0.240 104 I C 2.277 178.327 176.117 -0.113 0.000 1.078 104 I CA 1.770 62.866 61.300 -0.339 0.000 1.343 104 I CB -1.699 36.026 38.000 -0.458 0.000 1.046 104 I HN 0.424 nan 8.210 nan 0.000 0.405 105 E N 1.106 121.268 120.200 -0.063 0.000 2.051 105 E HA -0.233 4.224 4.350 0.178 0.000 0.192 105 E C 2.020 178.549 176.600 -0.118 0.000 0.991 105 E CA 1.362 57.739 56.400 -0.039 0.000 0.799 105 E CB 0.116 29.838 29.700 0.037 0.000 0.748 105 E HN 0.356 nan 8.360 nan 0.000 0.449 106 E N 0.023 120.181 120.200 -0.069 0.000 2.110 106 E HA -0.133 4.324 4.350 0.178 0.000 0.193 106 E C 2.184 178.725 176.600 -0.100 0.000 0.988 106 E CA 1.442 57.796 56.400 -0.076 0.000 0.804 106 E CB -0.456 29.228 29.700 -0.027 0.000 0.745 106 E HN 0.306 nan 8.360 nan 0.000 0.458 107 T N 1.159 115.684 114.554 -0.049 0.000 2.821 107 T HA -0.060 4.397 4.350 0.178 0.000 0.267 107 T C 1.923 176.539 174.700 -0.141 0.000 1.046 107 T CA 1.287 63.397 62.100 0.017 0.000 1.139 107 T CB -0.132 68.865 68.868 0.215 0.000 0.871 107 T HN 0.272 nan 8.240 nan 0.000 0.454 108 A N 1.896 124.523 122.820 -0.321 0.000 1.902 108 A HA -0.113 4.314 4.320 0.178 0.000 0.217 108 A C 2.255 179.308 177.584 -0.885 0.000 1.181 108 A CA 1.430 52.936 52.037 -0.885 0.000 0.623 108 A CB -0.388 18.076 19.000 -0.894 0.000 0.818 108 A HN 0.426 nan 8.150 nan 0.000 0.443 109 K N -0.468 119.482 120.400 -0.750 0.000 2.057 109 K HA -0.190 4.237 4.320 0.178 0.000 0.207 109 K C 2.175 178.613 176.600 -0.269 0.000 1.049 109 K CA 1.612 57.600 56.287 -0.499 0.000 0.931 109 K CB -0.126 32.215 32.500 -0.267 0.000 0.714 109 K HN 0.353 nan 8.250 nan 0.000 0.440 110 K N 1.504 121.779 120.400 -0.207 0.000 2.026 110 K HA -0.106 4.321 4.320 0.178 0.000 0.208 110 K C 1.827 178.367 176.600 -0.099 0.000 1.048 110 K CA 1.289 57.511 56.287 -0.109 0.000 0.929 110 K CB -0.464 32.005 32.500 -0.052 0.000 0.713 110 K HN -0.096 nan 8.250 nan 0.000 0.439 111 V N 1.494 121.321 119.914 -0.145 0.000 2.343 111 V HA -0.238 3.989 4.120 0.178 0.000 0.247 111 V C 2.517 178.554 176.094 -0.094 0.000 1.051 111 V CA 2.199 64.453 62.300 -0.077 0.000 1.036 111 V CB -0.545 31.166 31.823 -0.187 0.000 0.654 111 V HN 0.471 nan 8.190 nan 0.000 0.451 112 K N 0.171 120.466 120.400 -0.176 0.000 2.063 112 K HA -0.245 4.182 4.320 0.178 0.000 0.208 112 K C 2.085 178.637 176.600 -0.080 0.000 1.048 112 K CA 1.991 58.222 56.287 -0.093 0.000 0.928 112 K CB -0.154 32.322 32.500 -0.039 0.000 0.713 112 K HN 0.600 nan 8.250 nan 0.000 0.442 113 E N 0.603 120.749 120.200 -0.090 0.000 2.110 113 E HA -0.185 4.272 4.350 0.178 0.000 0.193 113 E C 2.051 178.579 176.600 -0.120 0.000 0.988 113 E CA 1.146 57.497 56.400 -0.082 0.000 0.804 113 E CB -0.079 29.579 29.700 -0.069 0.000 0.745 113 E HN 0.337 nan 8.360 nan 0.000 0.458 114 L N -0.628 120.505 121.223 -0.149 0.000 2.217 114 L HA -0.032 4.415 4.340 0.178 0.000 0.211 114 L C 1.762 178.355 176.870 -0.463 0.000 1.107 114 L CA 0.878 55.546 54.840 -0.287 0.000 0.783 114 L CB -0.216 41.685 42.059 -0.264 0.000 0.919 114 L HN 0.421 nan 8.230 nan 0.000 0.442 115 G N -1.195 107.417 108.800 -0.314 0.000 2.176 115 G HA2 -0.256 3.811 3.960 0.178 0.000 0.232 115 G HA3 -0.256 3.811 3.960 0.178 0.000 0.232 115 G C 0.121 174.896 174.900 -0.207 0.000 0.986 115 G CA -0.512 44.431 45.100 -0.262 0.000 0.643 115 G HN 0.090 nan 8.290 nan 0.000 0.522 116 F N 0.805 120.749 119.950 -0.009 0.000 2.471 116 F HA 0.567 5.200 4.527 0.177 0.000 0.353 116 F C 1.490 177.296 175.800 0.010 0.000 1.113 116 F CA -0.337 57.665 58.000 0.005 0.000 1.262 116 F CB 0.993 40.000 39.000 0.012 0.000 1.146 116 F HN -0.200 nan 8.300 nan 0.000 0.578 117 K N 1.730 122.270 120.400 0.232 0.000 2.402 117 K HA 0.204 4.631 4.320 0.178 0.000 0.204 117 K C -0.321 176.368 176.600 0.147 0.000 1.056 117 K CA 0.180 56.556 56.287 0.148 0.000 1.069 117 K CB 0.589 33.151 32.500 0.103 0.000 0.888 117 K HN 0.591 nan 8.250 nan 0.000 0.546 118 K N 0.384 120.875 120.400 0.153 0.000 2.501 118 K HA 0.617 5.044 4.320 0.178 0.000 0.252 118 K C -1.367 175.276 176.600 0.072 0.000 0.934 118 K CA -0.621 55.729 56.287 0.106 0.000 0.797 118 K CB 2.584 35.122 32.500 0.063 0.000 1.270 118 K HN -0.063 nan 8.250 nan 0.000 0.431 119 A N 1.174 124.042 122.820 0.080 0.000 2.455 119 A HA 0.713 5.140 4.320 0.178 0.000 0.300 119 A C -0.509 177.056 177.584 -0.032 0.000 1.040 119 A CA -0.734 51.322 52.037 0.032 0.000 0.697 119 A CB 1.629 20.734 19.000 0.176 0.000 1.265 119 A HN 0.721 nan 8.150 nan 0.000 0.407 120 G N 0.690 109.443 108.800 -0.078 0.000 2.333 120 G HA2 0.521 4.588 3.960 0.178 0.000 0.290 120 G HA3 0.521 4.588 3.960 0.178 0.000 0.290 120 G C -0.703 174.114 174.900 -0.138 0.000 1.150 120 G CA -0.163 44.881 45.100 -0.094 0.000 0.895 120 G HN 0.885 nan 8.290 nan 0.000 0.444 121 L N 3.425 124.545 121.223 -0.172 0.000 2.272 121 L HA 0.573 5.020 4.340 0.178 0.000 0.289 121 L C -0.480 176.268 176.870 -0.202 0.000 1.032 121 L CA -0.596 54.087 54.840 -0.261 0.000 0.810 121 L CB 1.244 43.081 42.059 -0.370 0.000 1.205 121 L HN 0.380 nan 8.230 nan 0.000 0.422 122 L N 6.353 127.455 121.223 -0.201 0.000 2.276 122 L HA 0.861 5.308 4.340 0.178 0.000 0.286 122 L C -0.147 176.635 176.870 -0.146 0.000 1.024 122 L CA -0.193 54.568 54.840 -0.132 0.000 0.826 122 L CB 1.014 43.015 42.059 -0.097 0.000 1.211 122 L HN 0.879 nan 8.230 nan 0.000 0.422 123 A N 1.632 124.389 122.820 -0.105 0.000 2.557 123 A HA 0.735 5.162 4.320 0.178 0.000 0.292 123 A C -0.301 177.283 177.584 -0.001 0.000 1.139 123 A CA -0.500 51.496 52.037 -0.068 0.000 0.665 123 A CB 1.320 20.252 19.000 -0.113 0.000 1.285 123 A HN 0.528 nan 8.150 nan 0.000 0.433 124 T N -1.803 112.779 114.554 0.047 0.000 2.813 124 T HA 0.383 4.840 4.350 0.178 0.000 0.297 124 T C 1.030 175.771 174.700 0.069 0.000 1.036 124 T CA 0.741 62.904 62.100 0.105 0.000 1.044 124 T CB 0.512 69.483 68.868 0.171 0.000 0.993 124 T HN 0.602 nan 8.240 nan 0.000 0.535 125 T N 1.497 116.092 114.554 0.069 0.000 2.915 125 T HA 0.057 4.514 4.350 0.178 0.000 0.269 125 T C 2.264 176.986 174.700 0.036 0.000 1.071 125 T CA 1.194 63.313 62.100 0.033 0.000 1.132 125 T CB -0.807 68.071 68.868 0.016 0.000 0.878 125 T HN 0.849 nan 8.240 nan 0.000 0.479 126 G N 1.274 110.114 108.800 0.066 0.000 2.421 126 G HA2 -0.209 3.858 3.960 0.178 0.000 0.216 126 G HA3 -0.209 3.858 3.960 0.178 0.000 0.216 126 G C 1.715 176.644 174.900 0.047 0.000 1.171 126 G CA 1.317 46.458 45.100 0.068 0.000 0.775 126 G HN 0.414 nan 8.290 nan 0.000 0.543 127 T N 1.350 115.941 114.554 0.061 0.000 2.746 127 T HA -0.069 4.388 4.350 0.178 0.000 0.267 127 T C 2.401 177.124 174.700 0.039 0.000 1.039 127 T CA 1.104 63.239 62.100 0.059 0.000 1.142 127 T CB -0.178 68.750 68.868 0.099 0.000 0.866 127 T HN 0.254 nan 8.240 nan 0.000 0.444 128 I N 0.597 121.180 120.570 0.022 0.000 2.179 128 I HA -0.139 4.138 4.170 0.178 0.000 0.242 128 I C 2.467 178.584 176.117 0.000 0.000 1.088 128 I CA 0.907 62.208 61.300 0.003 0.000 1.357 128 I CB -0.479 37.514 38.000 -0.013 0.000 1.051 128 I HN 0.083 nan 8.210 nan 0.000 0.409 129 V N 1.019 120.933 119.914 0.000 0.000 2.343 129 V HA -0.262 3.965 4.120 0.178 0.000 0.247 129 V C 2.603 178.690 176.094 -0.012 0.000 1.051 129 V CA 2.284 64.581 62.300 -0.006 0.000 1.036 129 V CB -0.717 31.101 31.823 -0.008 0.000 0.654 129 V HN 0.612 nan 8.190 nan 0.000 0.451 130 S N 0.137 115.826 115.700 -0.019 0.000 2.474 130 S HA 0.075 4.652 4.470 0.178 0.000 0.235 130 S C 1.737 176.317 174.600 -0.033 0.000 0.997 130 S CA 0.879 59.053 58.200 -0.043 0.000 0.949 130 S CB -0.095 63.047 63.200 -0.097 0.000 0.766 130 S HN 1.266 nan 8.310 nan 0.000 0.517 131 G N 0.511 109.304 108.800 -0.012 0.000 2.153 131 G HA2 -0.304 3.763 3.960 0.178 0.000 0.252 131 G HA3 -0.304 3.763 3.960 0.178 0.000 0.252 131 G C 0.724 175.623 174.900 -0.002 0.000 0.994 131 G CA 0.303 45.403 45.100 0.000 0.000 0.698 131 G HN 0.590 nan 8.290 nan 0.000 0.521 132 V N -0.771 119.133 119.914 -0.017 0.000 2.233 132 V HA -0.345 3.882 4.120 0.178 0.000 0.252 132 V C 2.266 178.293 176.094 -0.113 0.000 1.063 132 V CA 2.903 65.163 62.300 -0.066 0.000 1.032 132 V CB -0.814 30.963 31.823 -0.077 0.000 0.645 132 V HN 0.537 nan 8.190 nan 0.000 0.446 133 Y N 0.175 120.393 120.300 -0.137 0.000 2.220 133 Y HA -0.140 4.511 4.550 0.167 0.000 0.291 133 Y C 2.525 178.323 175.900 -0.170 0.000 1.129 133 Y CA 1.618 59.552 58.100 -0.276 0.000 1.161 133 Y CB -0.340 37.796 38.460 -0.541 0.000 0.997 133 Y HN 0.270 nan 8.280 nan 0.000 0.522 134 E N 0.480 120.708 120.200 0.048 0.000 2.049 134 E HA -0.214 4.243 4.350 0.178 0.000 0.198 134 E C 1.985 178.653 176.600 0.114 0.000 1.007 134 E CA 1.790 58.233 56.400 0.072 0.000 0.809 134 E CB -0.178 29.548 29.700 0.043 0.000 0.749 134 E HN 0.368 nan 8.360 nan 0.000 0.450 135 K N 0.146 120.593 120.400 0.079 0.000 2.026 135 K HA -0.188 4.239 4.320 0.178 0.000 0.208 135 K C 2.266 178.945 176.600 0.132 0.000 1.048 135 K CA 1.472 57.808 56.287 0.082 0.000 0.929 135 K CB -0.098 32.427 32.500 0.043 0.000 0.713 135 K HN -0.015 nan 8.250 nan 0.000 0.439 136 E N 0.582 120.876 120.200 0.156 0.000 2.047 136 E HA -0.128 4.329 4.350 0.178 0.000 0.191 136 E C 1.655 178.521 176.600 0.445 0.000 0.987 136 E CA 1.215 57.765 56.400 0.250 0.000 0.799 136 E CB -0.129 29.676 29.700 0.175 0.000 0.752 136 E HN 0.135 nan 8.360 nan 0.000 0.449 137 F N 0.318 120.359 119.950 0.151 0.000 2.234 137 F HA -0.054 4.579 4.527 0.177 0.000 0.299 137 F C 2.690 178.608 175.800 0.197 0.000 1.087 137 F CA 1.178 59.294 58.000 0.194 0.000 1.340 137 F CB -0.958 38.141 39.000 0.166 0.000 1.031 137 F HN 0.062 nan 8.300 nan 0.000 0.500 138 S N -0.151 115.736 115.700 0.312 0.000 2.382 138 S HA -0.189 4.388 4.470 0.178 0.000 0.228 138 S C 2.090 176.756 174.600 0.111 0.000 1.027 138 S CA 1.235 59.542 58.200 0.178 0.000 0.991 138 S CB -0.188 63.086 63.200 0.122 0.000 0.823 138 S HN 0.354 nan 8.310 nan 0.000 0.469 139 K N -0.502 119.958 120.400 0.099 0.000 2.152 139 K HA -0.107 4.320 4.320 0.178 0.000 0.206 139 K C 0.761 177.203 176.600 -0.264 0.000 1.048 139 K CA 1.470 57.696 56.287 -0.102 0.000 0.933 139 K CB -0.226 32.173 32.500 -0.168 0.000 0.721 139 K HN 0.534 nan 8.250 nan 0.000 0.447 140 Y N -0.309 119.983 120.300 -0.012 0.000 2.571 140 Y HA 0.238 4.895 4.550 0.179 0.000 0.275 140 Y C 1.136 177.016 175.900 -0.032 0.000 1.179 140 Y CA -0.109 57.961 58.100 -0.050 0.000 1.242 140 Y CB 0.601 38.987 38.460 -0.124 0.000 1.126 140 Y HN 0.162 nan 8.280 nan 0.000 0.524 141 G N 0.463 109.324 108.800 0.101 0.000 2.179 141 G HA2 -0.263 3.804 3.960 0.178 0.000 0.257 141 G HA3 -0.263 3.804 3.960 0.178 0.000 0.257 141 G C -0.270 174.696 174.900 0.109 0.000 1.010 141 G CA 0.326 45.477 45.100 0.084 0.000 0.736 141 G HN 0.170 nan 8.290 nan 0.000 0.513 142 V N 0.136 120.141 119.914 0.151 0.000 2.427 142 V HA 0.538 4.765 4.120 0.178 0.000 0.286 142 V C 0.486 176.731 176.094 0.252 0.000 1.034 142 V CA -0.705 61.708 62.300 0.189 0.000 0.893 142 V CB 1.882 33.801 31.823 0.160 0.000 0.982 142 V HN 0.422 nan 8.190 nan 0.000 0.452 143 E N 4.119 124.435 120.200 0.193 0.000 2.197 143 E HA 0.405 4.862 4.350 0.178 0.000 0.281 143 E C -1.069 175.616 176.600 0.141 0.000 0.995 143 E CA -0.692 55.797 56.400 0.149 0.000 0.808 143 E CB 1.087 30.844 29.700 0.095 0.000 1.093 143 E HN 0.459 nan 8.360 nan 0.000 0.394 144 I N 4.900 125.526 120.570 0.094 0.000 2.385 144 I HA 0.256 4.533 4.170 0.178 0.000 0.294 144 I C 0.111 176.223 176.117 -0.008 0.000 0.988 144 I CA -0.374 60.936 61.300 0.017 0.000 1.265 144 I CB 1.224 39.196 38.000 -0.047 0.000 1.388 144 I HN 0.718 nan 8.210 nan 0.000 0.480 145 M N 7.130 126.709 119.600 -0.035 0.000 2.259 145 M HA 0.441 5.028 4.480 0.178 0.000 0.304 145 M C -0.796 175.467 176.300 -0.062 0.000 1.019 145 M CA -0.271 55.007 55.300 -0.036 0.000 0.922 145 M CB 1.793 34.376 32.600 -0.028 0.000 1.600 145 M HN 0.754 nan 8.290 nan 0.000 0.433 146 T N 2.099 116.622 114.554 -0.053 0.000 2.942 146 T HA 0.815 5.272 4.350 0.178 0.000 0.289 146 T C -2.682 171.992 174.700 -0.043 0.000 1.044 146 T CA -1.447 60.617 62.100 -0.060 0.000 1.023 146 T CB 1.341 70.175 68.868 -0.057 0.000 1.123 146 T HN 0.528 nan 8.240 nan 0.000 0.512 147 P HA 0.233 nan 4.420 nan 0.000 0.275 147 P C 0.390 177.676 177.300 -0.023 0.000 1.266 147 P CA -0.325 62.757 63.100 -0.030 0.000 0.793 147 P CB 0.070 31.752 31.700 -0.029 0.000 1.074 148 T N -3.049 111.494 114.554 -0.018 0.000 2.701 148 T HA 0.066 4.523 4.350 0.178 0.000 0.303 148 T C 1.264 175.956 174.700 -0.013 0.000 1.030 148 T CA -0.188 61.903 62.100 -0.014 0.000 1.010 148 T CB 0.202 69.063 68.868 -0.012 0.000 1.007 148 T HN 0.388 nan 8.240 nan 0.000 0.532 149 E N 0.298 120.491 120.200 -0.011 0.000 2.085 149 E HA -0.176 4.281 4.350 0.178 0.000 0.194 149 E C 1.730 178.324 176.600 -0.009 0.000 0.994 149 E CA 1.543 57.936 56.400 -0.011 0.000 0.801 149 E CB -0.084 29.610 29.700 -0.010 0.000 0.743 149 E HN 0.633 nan 8.360 nan 0.000 0.453 150 D N 0.359 120.754 120.400 -0.009 0.000 2.149 150 D HA -0.112 4.635 4.640 0.178 0.000 0.201 150 D C 1.652 177.948 176.300 -0.006 0.000 0.972 150 D CA 0.897 54.893 54.000 -0.007 0.000 0.835 150 D CB -0.118 40.678 40.800 -0.007 0.000 0.966 150 D HN 0.234 nan 8.370 nan 0.000 0.476 151 E N 0.129 120.324 120.200 -0.008 0.000 2.150 151 E HA -0.181 4.276 4.350 0.178 0.000 0.193 151 E C 1.882 178.478 176.600 -0.007 0.000 0.985 151 E CA 0.596 56.991 56.400 -0.008 0.000 0.814 151 E CB 0.048 29.740 29.700 -0.013 0.000 0.752 151 E HN 0.051 nan 8.360 nan 0.000 0.466 152 Q N 1.573 121.369 119.800 -0.008 0.000 2.224 152 Q HA -0.136 4.311 4.340 0.178 0.000 0.203 152 Q C 1.510 177.513 176.000 0.005 0.000 0.970 152 Q CA 1.469 57.270 55.803 -0.005 0.000 0.865 152 Q CB 0.114 28.847 28.738 -0.008 0.000 0.922 152 Q HN 0.085 nan 8.270 nan 0.000 0.445 153 K N -0.062 120.339 120.400 0.002 0.000 2.148 153 K HA -0.102 4.325 4.320 0.178 0.000 0.204 153 K C 1.335 177.944 176.600 0.014 0.000 1.050 153 K CA 1.168 57.457 56.287 0.004 0.000 0.942 153 K CB 0.054 32.552 32.500 -0.003 0.000 0.724 153 K HN 0.274 nan 8.250 nan 0.000 0.446 154 D N 0.643 121.050 120.400 0.011 0.000 2.183 154 D HA -0.081 4.666 4.640 0.178 0.000 0.203 154 D C 1.936 178.250 176.300 0.024 0.000 0.969 154 D CA 0.627 54.636 54.000 0.015 0.000 0.842 154 D CB 0.085 40.889 40.800 0.006 0.000 0.957 154 D HN -0.097 nan 8.370 nan 0.000 0.484 155 V N 1.036 120.963 119.914 0.022 0.000 2.307 155 V HA -0.213 4.014 4.120 0.178 0.000 0.245 155 V C 2.497 178.631 176.094 0.067 0.000 1.045 155 V CA 1.095 63.411 62.300 0.027 0.000 1.024 155 V CB -0.277 31.553 31.823 0.012 0.000 0.651 155 V HN 0.208 nan 8.190 nan 0.000 0.449 156 M N -0.484 119.169 119.600 0.087 0.000 2.159 156 M HA -0.147 4.440 4.480 0.178 0.000 0.263 156 M C 2.317 178.741 176.300 0.206 0.000 1.063 156 M CA 1.703 57.107 55.300 0.174 0.000 1.110 156 M CB -1.139 31.514 32.600 0.089 0.000 1.374 156 M HN 0.298 nan 8.290 nan 0.000 0.411 157 R N -0.528 120.037 120.500 0.108 0.000 2.075 157 R HA -0.062 4.385 4.340 0.178 0.000 0.232 157 R C 2.414 178.770 176.300 0.094 0.000 1.126 157 R CA 1.374 57.532 56.100 0.096 0.000 0.963 157 R CB -0.832 29.499 30.300 0.050 0.000 0.858 157 R HN 0.493 nan 8.270 nan 0.000 0.435 158 G N 0.930 109.770 108.800 0.066 0.000 2.422 158 G HA2 -0.220 3.848 3.960 0.178 0.000 0.218 158 G HA3 -0.220 3.848 3.960 0.178 0.000 0.218 158 G C 1.414 176.332 174.900 0.030 0.000 1.146 158 G CA 0.685 45.809 45.100 0.040 0.000 0.769 158 G HN 0.164 nan 8.290 nan 0.000 0.547 159 I N -1.234 119.361 120.570 0.043 0.000 2.193 159 I HA -0.049 4.228 4.170 0.178 0.000 0.240 159 I C 2.426 178.466 176.117 -0.129 0.000 1.084 159 I CA 0.909 62.177 61.300 -0.054 0.000 1.365 159 I CB -0.186 37.768 38.000 -0.078 0.000 1.064 159 I HN 0.124 nan 8.210 nan 0.000 0.410 160 Y N 0.820 121.131 120.300 0.018 0.000 2.201 160 Y HA -0.068 4.590 4.550 0.181 0.000 0.292 160 Y C 2.546 178.456 175.900 0.017 0.000 1.119 160 Y CA 0.970 59.082 58.100 0.020 0.000 1.127 160 Y CB -0.216 38.256 38.460 0.021 0.000 1.019 160 Y HN 0.044 nan 8.280 nan 0.000 0.514 161 E N -0.192 120.114 120.200 0.177 0.000 2.274 161 E HA -0.045 4.412 4.350 0.178 0.000 0.194 161 E C 1.939 178.576 176.600 0.061 0.000 0.996 161 E CA 0.665 57.124 56.400 0.099 0.000 0.840 161 E CB -0.152 29.592 29.700 0.073 0.000 0.772 161 E HN 0.516 nan 8.360 nan 0.000 0.491 162 G N 0.912 109.743 108.800 0.051 0.000 2.542 162 G HA2 -0.083 3.984 3.960 0.178 0.000 0.211 162 G HA3 -0.083 3.984 3.960 0.178 0.000 0.211 162 G C 1.545 176.449 174.900 0.007 0.000 1.702 162 G CA 0.227 45.342 45.100 0.024 0.000 0.935 162 G HN 0.043 nan 8.290 nan 0.000 0.509 163 V N 1.342 121.249 119.914 -0.012 0.000 2.231 163 V HA -0.231 3.996 4.120 0.178 0.000 0.248 163 V C 2.754 178.830 176.094 -0.030 0.000 1.054 163 V CA 2.470 64.756 62.300 -0.024 0.000 1.015 163 V CB -0.711 31.089 31.823 -0.038 0.000 0.638 163 V HN 0.380 nan 8.190 nan 0.000 0.444 164 K N 0.302 120.665 120.400 -0.062 0.000 2.280 164 K HA -0.056 4.371 4.320 0.178 0.000 0.202 164 K C 1.908 178.505 176.600 -0.004 0.000 1.047 164 K CA 1.311 57.565 56.287 -0.056 0.000 0.942 164 K CB -0.282 32.141 32.500 -0.129 0.000 0.739 164 K HN 0.530 nan 8.250 nan 0.000 0.457 165 A N -0.061 122.767 122.820 0.013 0.000 2.308 165 A HA 0.275 4.702 4.320 0.178 0.000 0.217 165 A C 1.397 178.992 177.584 0.018 0.000 1.216 165 A CA 0.666 52.719 52.037 0.027 0.000 0.864 165 A CB 0.077 19.101 19.000 0.040 0.000 0.902 165 A HN 0.360 nan 8.150 nan 0.000 0.499 166 G N -0.293 108.514 108.800 0.011 0.000 2.175 166 G HA2 -0.256 3.811 3.960 0.178 0.000 0.244 166 G HA3 -0.256 3.811 3.960 0.178 0.000 0.244 166 G C 0.167 175.072 174.900 0.009 0.000 0.982 166 G CA 0.200 45.306 45.100 0.010 0.000 0.641 166 G HN 0.554 nan 8.290 nan 0.000 0.527 167 N N 1.271 119.977 118.700 0.011 0.000 2.868 167 N HA 0.403 5.250 4.740 0.178 0.000 0.252 167 N C 1.759 177.274 175.510 0.008 0.000 1.130 167 N CA -0.314 52.742 53.050 0.011 0.000 1.026 167 N CB -0.046 38.450 38.487 0.015 0.000 1.335 167 N HN 0.337 nan 8.380 nan 0.000 0.516 168 L N 1.457 122.683 121.223 0.005 0.000 2.141 168 L HA -0.101 4.346 4.340 0.178 0.000 0.209 168 L C 2.299 179.171 176.870 0.003 0.000 1.094 168 L CA 0.850 55.692 54.840 0.002 0.000 0.763 168 L CB -0.183 41.877 42.059 0.002 0.000 0.908 168 L HN 0.462 nan 8.230 nan 0.000 0.437 169 K N 0.774 121.176 120.400 0.004 0.000 2.026 169 K HA -0.226 4.201 4.320 0.178 0.000 0.208 169 K C 2.191 178.793 176.600 0.005 0.000 1.048 169 K CA 1.361 57.650 56.287 0.004 0.000 0.929 169 K CB -0.058 32.445 32.500 0.004 0.000 0.713 169 K HN 0.094 nan 8.250 nan 0.000 0.439 170 L N 0.702 121.929 121.223 0.007 0.000 2.056 170 L HA 0.005 4.452 4.340 0.178 0.000 0.207 170 L C 2.125 179.001 176.870 0.010 0.000 1.078 170 L CA 2.231 57.077 54.840 0.010 0.000 0.749 170 L CB -0.961 41.106 42.059 0.014 0.000 0.901 170 L HN 0.268 nan 8.230 nan 0.000 0.433 171 G N -0.687 108.118 108.800 0.008 0.000 2.421 171 G HA2 -0.323 3.744 3.960 0.178 0.000 0.216 171 G HA3 -0.323 3.744 3.960 0.178 0.000 0.216 171 G C 1.806 176.707 174.900 0.001 0.000 1.171 171 G CA 0.818 45.922 45.100 0.006 0.000 0.775 171 G HN 0.434 nan 8.290 nan 0.000 0.543 172 R N 1.176 121.676 120.500 -0.000 0.000 2.073 172 R HA -0.111 4.336 4.340 0.178 0.000 0.234 172 R C 2.685 178.984 176.300 -0.002 0.000 1.134 172 R CA 1.943 58.041 56.100 -0.003 0.000 0.952 172 R CB -0.394 29.905 30.300 -0.002 0.000 0.850 172 R HN 0.654 nan 8.270 nan 0.000 0.433 173 E N 0.408 120.608 120.200 -0.000 0.000 2.077 173 E HA -0.222 4.235 4.350 0.178 0.000 0.193 173 E C 2.099 178.699 176.600 -0.001 0.000 0.989 173 E CA 1.307 57.707 56.400 -0.000 0.000 0.800 173 E CB -0.448 29.253 29.700 0.001 0.000 0.746 173 E HN 0.400 nan 8.360 nan 0.000 0.452 174 L N 0.458 121.682 121.223 0.002 0.000 2.109 174 L HA -0.071 4.376 4.340 0.178 0.000 0.207 174 L C 2.652 179.521 176.870 -0.001 0.000 1.086 174 L CA 0.675 55.517 54.840 0.003 0.000 0.760 174 L CB -0.259 41.806 42.059 0.010 0.000 0.910 174 L HN 0.184 nan 8.230 nan 0.000 0.437 175 L N -0.818 120.403 121.223 -0.004 0.000 2.109 175 L HA -0.183 4.264 4.340 0.178 0.000 0.207 175 L C 2.468 179.329 176.870 -0.015 0.000 1.086 175 L CA 0.486 55.320 54.840 -0.011 0.000 0.760 175 L CB -0.316 41.736 42.059 -0.012 0.000 0.910 175 L HN 0.236 nan 8.230 nan 0.000 0.437 176 L N 0.853 122.069 121.223 -0.012 0.000 2.093 176 L HA -0.194 4.253 4.340 0.178 0.000 0.208 176 L C 2.589 179.450 176.870 -0.015 0.000 1.085 176 L CA 1.823 56.654 54.840 -0.014 0.000 0.755 176 L CB -0.511 41.542 42.059 -0.011 0.000 0.904 176 L HN 0.259 nan 8.230 nan 0.000 0.435 177 K N -2.098 118.295 120.400 -0.012 0.000 2.057 177 K HA -0.105 4.322 4.320 0.178 0.000 0.207 177 K C 1.651 178.242 176.600 -0.015 0.000 1.049 177 K CA 1.935 58.215 56.287 -0.011 0.000 0.931 177 K CB -1.044 31.451 32.500 -0.008 0.000 0.714 177 K HN 0.228 nan 8.250 nan 0.000 0.440 178 T N 0.838 115.382 114.554 -0.016 0.000 2.821 178 T HA -0.000 4.457 4.350 0.178 0.000 0.267 178 T C 2.120 176.802 174.700 -0.029 0.000 1.046 178 T CA 1.084 63.171 62.100 -0.021 0.000 1.139 178 T CB -0.310 68.546 68.868 -0.021 0.000 0.871 178 T HN 0.458 nan 8.240 nan 0.000 0.454 179 A N 2.089 124.890 122.820 -0.031 0.000 1.877 179 A HA -0.134 4.293 4.320 0.178 0.000 0.216 179 A C 2.256 179.818 177.584 -0.036 0.000 1.186 179 A CA 1.536 53.549 52.037 -0.039 0.000 0.620 179 A CB -0.443 18.535 19.000 -0.036 0.000 0.822 179 A HN 0.439 nan 8.150 nan 0.000 0.443 180 K N -0.546 119.837 120.400 -0.028 0.000 2.147 180 K HA 0.001 4.428 4.320 0.178 0.000 0.205 180 K C 1.725 178.311 176.600 -0.025 0.000 1.049 180 K CA 1.246 57.518 56.287 -0.025 0.000 0.936 180 K CB -0.301 32.188 32.500 -0.019 0.000 0.722 180 K HN 0.550 nan 8.250 nan 0.000 0.446 181 I N 0.986 121.542 120.570 -0.024 0.000 2.252 181 I HA -0.271 4.006 4.170 0.178 0.000 0.245 181 I C 2.094 178.195 176.117 -0.028 0.000 1.102 181 I CA 1.124 62.410 61.300 -0.023 0.000 1.385 181 I CB -0.194 37.794 38.000 -0.020 0.000 1.064 181 I HN 0.125 nan 8.210 nan 0.000 0.414 182 L N 0.330 121.532 121.223 -0.035 0.000 2.046 182 L HA -0.206 4.241 4.340 0.178 0.000 0.208 182 L C 2.479 179.323 176.870 -0.044 0.000 1.077 182 L CA 1.475 56.290 54.840 -0.042 0.000 0.747 182 L CB -0.626 41.400 42.059 -0.054 0.000 0.896 182 L HN 0.264 nan 8.230 nan 0.000 0.432 183 E N 0.181 120.354 120.200 -0.045 0.000 2.110 183 E HA -0.245 4.212 4.350 0.178 0.000 0.193 183 E C 2.006 178.586 176.600 -0.034 0.000 0.988 183 E CA 1.242 57.614 56.400 -0.046 0.000 0.804 183 E CB -0.082 29.592 29.700 -0.043 0.000 0.745 183 E HN 0.544 nan 8.360 nan 0.000 0.458 184 E N 0.486 120.670 120.200 -0.026 0.000 2.204 184 E HA -0.128 4.329 4.350 0.178 0.000 0.195 184 E C 1.503 178.092 176.600 -0.018 0.000 0.990 184 E CA 0.545 56.933 56.400 -0.019 0.000 0.821 184 E CB 0.007 29.698 29.700 -0.016 0.000 0.750 184 E HN 0.103 nan 8.360 nan 0.000 0.477 185 R N -0.390 120.097 120.500 -0.021 0.000 2.363 185 R HA 0.096 4.543 4.340 0.178 0.000 0.236 185 R C 0.741 177.030 176.300 -0.019 0.000 0.966 185 R CA 0.439 56.528 56.100 -0.018 0.000 1.100 185 R CB 0.497 30.785 30.300 -0.019 0.000 1.125 185 R HN 0.226 nan 8.270 nan 0.000 0.514 186 G N 0.367 109.154 108.800 -0.022 0.000 2.157 186 G HA2 -0.322 3.745 3.960 0.178 0.000 0.248 186 G HA3 -0.322 3.745 3.960 0.178 0.000 0.248 186 G C 0.287 175.164 174.900 -0.039 0.000 0.979 186 G CA -0.070 45.016 45.100 -0.023 0.000 0.650 186 G HN 0.501 nan 8.290 nan 0.000 0.529 187 A N 0.086 122.873 122.820 -0.055 0.000 2.566 187 A HA 0.460 4.887 4.320 0.178 0.000 0.245 187 A C 1.190 178.693 177.584 -0.136 0.000 1.056 187 A CA 1.381 53.367 52.037 -0.085 0.000 0.757 187 A CB 0.107 19.052 19.000 -0.090 0.000 0.979 187 A HN 0.599 nan 8.150 nan 0.000 0.508 188 E N 0.547 120.636 120.200 -0.185 0.000 2.285 188 E HA 0.030 4.487 4.350 0.178 0.000 0.194 188 E C 0.501 176.666 176.600 -0.726 0.000 0.997 188 E CA 1.071 57.264 56.400 -0.344 0.000 0.845 188 E CB -0.131 29.429 29.700 -0.233 0.000 0.782 188 E HN 0.917 nan 8.360 nan 0.000 0.491 189 C N -1.403 117.572 119.300 -0.542 0.000 3.312 189 C HA 0.599 5.166 4.460 0.178 0.000 0.332 189 C C -1.257 173.599 174.990 -0.225 0.000 1.340 189 C CA -1.365 57.362 59.018 -0.486 0.000 1.265 189 C CB 1.055 28.406 27.740 -0.648 0.000 1.563 189 C HN -0.047 nan 8.230 nan 0.000 0.471 190 I N 2.550 123.030 120.570 -0.149 0.000 2.433 190 I HA 0.475 4.752 4.170 0.178 0.000 0.292 190 I C -0.507 175.564 176.117 -0.076 0.000 1.001 190 I CA -0.662 60.576 61.300 -0.103 0.000 1.119 190 I CB 1.682 39.630 38.000 -0.086 0.000 1.289 190 I HN 0.553 nan 8.210 nan 0.000 0.438 191 I N 4.902 125.412 120.570 -0.101 0.000 2.321 191 I HA 0.292 4.569 4.170 0.178 0.000 0.291 191 I C 0.823 176.853 176.117 -0.145 0.000 0.998 191 I CA -0.715 60.518 61.300 -0.112 0.000 1.227 191 I CB 1.364 39.228 38.000 -0.227 0.000 1.368 191 I HN 0.581 nan 8.210 nan 0.000 0.466 192 A N 5.258 128.029 122.820 -0.081 0.000 3.056 192 A HA 0.441 4.868 4.320 0.178 0.000 0.274 192 A C 1.388 178.924 177.584 -0.080 0.000 1.661 192 A CA -0.162 51.834 52.037 -0.068 0.000 1.363 192 A CB -0.916 18.070 19.000 -0.024 0.000 1.139 192 A HN 0.921 nan 8.150 nan 0.000 0.598 193 G N -0.336 108.350 108.800 -0.190 0.000 2.916 193 G HA2 0.169 4.236 3.960 0.178 0.000 0.205 193 G HA3 0.169 4.236 3.960 0.178 0.000 0.205 193 G C 0.359 175.236 174.900 -0.038 0.000 1.163 193 G CA 0.841 45.804 45.100 -0.228 0.000 0.821 193 G HN 0.817 nan 8.290 nan 0.000 0.515 194 C N 0.209 119.498 119.300 -0.020 0.000 2.608 194 C HA 0.535 5.102 4.460 0.178 0.000 0.325 194 C C 1.938 176.933 174.990 0.008 0.000 1.147 194 C CA 0.125 59.148 59.018 0.007 0.000 1.359 194 C CB 0.814 28.546 27.740 -0.012 0.000 1.912 194 C HN 0.396 nan 8.230 nan 0.000 0.466 195 T N 1.046 115.615 114.554 0.025 0.000 2.897 195 T HA -0.146 4.311 4.350 0.178 0.000 0.271 195 T C 1.010 175.713 174.700 0.005 0.000 1.084 195 T CA 1.968 64.084 62.100 0.026 0.000 1.123 195 T CB -0.186 68.710 68.868 0.046 0.000 0.865 195 T HN 0.823 nan 8.240 nan 0.000 0.496 196 E N 0.610 120.798 120.200 -0.020 0.000 2.208 196 E HA 0.062 4.519 4.350 0.178 0.000 0.193 196 E C 2.197 178.784 176.600 -0.023 0.000 0.988 196 E CA 0.346 56.727 56.400 -0.033 0.000 0.828 196 E CB -0.320 29.334 29.700 -0.076 0.000 0.763 196 E HN 0.405 nan 8.360 nan 0.000 0.478 197 V N 0.059 119.961 119.914 -0.021 0.000 2.453 197 V HA -0.189 4.038 4.120 0.178 0.000 0.247 197 V C 2.016 178.103 176.094 -0.011 0.000 1.048 197 V CA 1.634 63.922 62.300 -0.020 0.000 1.049 197 V CB -0.365 31.441 31.823 -0.029 0.000 0.672 197 V HN 0.216 nan 8.190 nan 0.000 0.457 198 S N 0.160 115.859 115.700 -0.002 0.000 2.383 198 S HA -0.171 4.407 4.470 0.178 0.000 0.229 198 S C 2.012 176.617 174.600 0.008 0.000 1.030 198 S CA 1.465 59.670 58.200 0.008 0.000 1.002 198 S CB -0.221 62.992 63.200 0.022 0.000 0.829 198 S HN 0.407 nan 8.310 nan 0.000 0.467 199 V N 1.556 121.473 119.914 0.006 0.000 2.427 199 V HA -0.105 4.122 4.120 0.178 0.000 0.248 199 V C 2.164 178.259 176.094 0.002 0.000 1.051 199 V CA 1.729 64.032 62.300 0.006 0.000 1.048 199 V CB -0.583 31.243 31.823 0.004 0.000 0.666 199 V HN 0.610 nan 8.190 nan 0.000 0.456 200 V N -4.015 115.898 119.914 -0.003 0.000 3.661 200 V HA 0.388 4.615 4.120 0.178 0.000 0.271 200 V C 0.508 176.599 176.094 -0.005 0.000 1.315 200 V CA -0.042 62.255 62.300 -0.004 0.000 1.072 200 V CB 0.016 31.836 31.823 -0.005 0.000 0.830 200 V HN 0.229 nan 8.190 nan 0.000 0.443 201 L N 1.598 122.817 121.223 -0.006 0.000 2.322 201 L HA 0.660 5.107 4.340 0.178 0.000 0.279 201 L C -0.019 176.849 176.870 -0.004 0.000 1.036 201 L CA 0.166 55.001 54.840 -0.008 0.000 0.807 201 L CB 1.703 43.753 42.059 -0.014 0.000 1.226 201 L HN 0.186 nan 8.230 nan 0.000 0.433 202 K N 0.908 121.306 120.400 -0.004 0.000 2.482 202 K HA 0.304 4.731 4.320 0.178 0.000 0.257 202 K C -0.029 176.570 176.600 -0.001 0.000 0.969 202 K CA -0.942 55.345 56.287 -0.000 0.000 0.842 202 K CB 1.947 34.448 32.500 0.001 0.000 1.359 202 K HN 0.271 nan 8.250 nan 0.000 0.441 203 Q N 1.120 120.921 119.800 0.002 0.000 2.197 203 Q HA -0.205 4.242 4.340 0.178 0.000 0.207 203 Q C 0.648 176.649 176.000 0.001 0.000 0.984 203 Q CA 2.029 57.834 55.803 0.003 0.000 0.869 203 Q CB -0.098 28.646 28.738 0.010 0.000 0.906 203 Q HN 0.535 nan 8.270 nan 0.000 0.426 204 D N 0.006 120.407 120.400 0.001 0.000 2.350 204 D HA -0.107 4.640 4.640 0.178 0.000 0.216 204 D C 0.461 176.759 176.300 -0.003 0.000 0.968 204 D CA 0.816 54.816 54.000 0.000 0.000 0.894 204 D CB -0.000 40.800 40.800 0.001 0.000 0.909 204 D HN 0.434 nan 8.370 nan 0.000 0.520 205 D N -0.269 120.127 120.400 -0.005 0.000 2.354 205 D HA 0.070 4.817 4.640 0.178 0.000 0.209 205 D C 0.901 177.194 176.300 -0.011 0.000 1.015 205 D CA 0.192 54.188 54.000 -0.008 0.000 0.867 205 D CB 1.159 41.953 40.800 -0.009 0.000 0.933 205 D HN 0.224 nan 8.370 nan 0.000 0.520 206 L N 0.538 121.754 121.223 -0.013 0.000 2.313 206 L HA 0.358 4.805 4.340 0.178 0.000 0.268 206 L C 1.423 178.284 176.870 -0.016 0.000 1.010 206 L CA -0.751 54.077 54.840 -0.019 0.000 0.814 206 L CB 1.906 43.949 42.059 -0.028 0.000 1.304 206 L HN -0.260 nan 8.230 nan 0.000 0.441 207 K N 0.170 120.557 120.400 -0.021 0.000 2.374 207 K HA 0.217 4.644 4.320 0.178 0.000 0.196 207 K C -0.035 176.553 176.600 -0.020 0.000 1.023 207 K CA 0.084 56.361 56.287 -0.016 0.000 1.103 207 K CB 0.364 32.855 32.500 -0.015 0.000 0.848 207 K HN 0.423 nan 8.250 nan 0.000 0.528 208 V N -2.296 117.594 119.914 -0.040 0.000 3.141 208 V HA 0.549 4.776 4.120 0.178 0.000 0.312 208 V C -3.139 172.921 176.094 -0.058 0.000 1.157 208 V CA -3.186 59.075 62.300 -0.065 0.000 1.041 208 V CB 1.621 33.361 31.823 -0.137 0.000 1.071 208 V HN -0.186 nan 8.190 nan 0.000 0.441 209 P HA 0.297 nan 4.420 nan 0.000 0.268 209 P C -0.908 176.370 177.300 -0.037 0.000 1.204 209 P CA 0.069 63.170 63.100 0.001 0.000 0.768 209 P CB 0.378 32.156 31.700 0.129 0.000 0.842 210 L N 5.461 126.681 121.223 -0.004 0.000 2.257 210 L HA 0.354 4.801 4.340 0.178 0.000 0.290 210 L C -0.871 176.010 176.870 0.018 0.000 1.044 210 L CA -0.090 54.744 54.840 -0.009 0.000 0.810 210 L CB -0.021 42.034 42.059 -0.007 0.000 1.193 210 L HN 0.177 nan 8.230 nan 0.000 0.425 211 I N 4.601 125.185 120.570 0.023 0.000 2.297 211 I HA 0.273 4.550 4.170 0.178 0.000 0.291 211 I C -0.218 175.928 176.117 0.048 0.000 1.033 211 I CA -0.216 61.118 61.300 0.056 0.000 1.253 211 I CB 0.811 38.868 38.000 0.095 0.000 1.396 211 I HN 0.571 nan 8.210 nan 0.000 0.476 212 D N 9.370 129.798 120.400 0.046 0.000 2.427 212 D HA 0.334 5.081 4.640 0.178 0.000 0.226 212 D C -1.821 174.514 176.300 0.059 0.000 1.076 212 D CA -2.163 51.862 54.000 0.042 0.000 0.849 212 D CB 2.287 43.106 40.800 0.031 0.000 1.052 212 D HN 0.123 nan 8.370 nan 0.000 0.515 213 P HA -0.162 nan 4.420 nan 0.000 0.217 213 P C 1.610 178.948 177.300 0.064 0.000 1.148 213 P CA 1.061 64.211 63.100 0.084 0.000 0.828 213 P CB 0.162 31.930 31.700 0.114 0.000 0.783 214 M N -0.870 118.766 119.600 0.060 0.000 2.132 214 M HA -0.159 4.428 4.480 0.178 0.000 0.263 214 M C 1.253 177.590 176.300 0.062 0.000 1.065 214 M CA 1.879 57.217 55.300 0.064 0.000 1.122 214 M CB -0.319 32.315 32.600 0.058 0.000 1.365 214 M HN -0.188 nan 8.290 nan 0.000 0.411 215 D N -0.322 120.108 120.400 0.051 0.000 2.117 215 D HA -0.125 4.622 4.640 0.178 0.000 0.198 215 D C 2.063 178.391 176.300 0.047 0.000 0.982 215 D CA 1.290 55.317 54.000 0.046 0.000 0.828 215 D CB -0.349 40.473 40.800 0.037 0.000 0.967 215 D HN 0.257 nan 8.370 nan 0.000 0.464 216 V N 1.254 121.195 119.914 0.046 0.000 2.255 216 V HA -0.229 3.998 4.120 0.178 0.000 0.247 216 V C 2.475 178.595 176.094 0.043 0.000 1.051 216 V CA 1.150 63.472 62.300 0.038 0.000 1.018 216 V CB -0.341 31.503 31.823 0.034 0.000 0.641 216 V HN 0.110 nan 8.190 nan 0.000 0.445 217 I N 0.411 121.016 120.570 0.057 0.000 2.394 217 I HA -0.118 4.159 4.170 0.178 0.000 0.251 217 I C 2.330 178.505 176.117 0.097 0.000 1.136 217 I CA 1.452 62.798 61.300 0.077 0.000 1.425 217 I CB -0.595 37.463 38.000 0.096 0.000 1.079 217 I HN 0.181 nan 8.210 nan 0.000 0.425 218 A N -0.117 122.757 122.820 0.090 0.000 1.902 218 A HA -0.216 4.211 4.320 0.178 0.000 0.217 218 A C 2.216 179.852 177.584 0.087 0.000 1.181 218 A CA 1.857 53.954 52.037 0.100 0.000 0.623 218 A CB -0.705 18.346 19.000 0.085 0.000 0.818 218 A HN 0.545 nan 8.150 nan 0.000 0.443 219 E N -0.344 119.893 120.200 0.062 0.000 2.051 219 E HA -0.120 4.337 4.350 0.178 0.000 0.192 219 E C 2.023 178.647 176.600 0.041 0.000 0.991 219 E CA 1.298 57.725 56.400 0.045 0.000 0.799 219 E CB -0.323 29.394 29.700 0.028 0.000 0.748 219 E HN 0.386 nan 8.360 nan 0.000 0.449 220 V N 1.634 121.570 119.914 0.036 0.000 2.295 220 V HA -0.302 3.925 4.120 0.178 0.000 0.246 220 V C 2.395 178.502 176.094 0.021 0.000 1.049 220 V CA 1.942 64.249 62.300 0.011 0.000 1.024 220 V CB -0.836 30.987 31.823 -0.000 0.000 0.648 220 V HN 0.329 nan 8.190 nan 0.000 0.447 221 A N -0.243 122.638 122.820 0.101 0.000 1.883 221 A HA -0.187 4.240 4.320 0.178 0.000 0.217 221 A C 2.403 180.127 177.584 0.233 0.000 1.186 221 A CA 2.270 54.452 52.037 0.242 0.000 0.624 221 A CB -0.781 18.421 19.000 0.337 0.000 0.822 221 A HN 0.341 nan 8.150 nan 0.000 0.444 222 V N 0.182 120.186 119.914 0.150 0.000 2.343 222 V HA -0.278 3.949 4.120 0.178 0.000 0.247 222 V C 2.554 178.694 176.094 0.076 0.000 1.051 222 V CA 2.447 64.816 62.300 0.115 0.000 1.036 222 V CB -0.664 31.205 31.823 0.077 0.000 0.654 222 V HN 0.721 nan 8.190 nan 0.000 0.451 223 K N -0.073 120.353 120.400 0.043 0.000 2.026 223 K HA -0.161 4.266 4.320 0.178 0.000 0.208 223 K C 2.069 178.671 176.600 0.003 0.000 1.048 223 K CA 1.749 58.043 56.287 0.013 0.000 0.929 223 K CB -0.222 32.275 32.500 -0.006 0.000 0.713 223 K HN 0.296 nan 8.250 nan 0.000 0.439 224 V N 1.280 121.176 119.914 -0.029 0.000 2.295 224 V HA -0.236 3.991 4.120 0.178 0.000 0.246 224 V C 2.436 178.551 176.094 0.035 0.000 1.049 224 V CA 2.012 64.258 62.300 -0.089 0.000 1.024 224 V CB -0.701 30.905 31.823 -0.361 0.000 0.648 224 V HN 0.530 nan 8.190 nan 0.000 0.447 225 A N -0.610 122.317 122.820 0.179 0.000 1.972 225 A HA -0.124 4.303 4.320 0.178 0.000 0.219 225 A C 2.181 179.840 177.584 0.125 0.000 1.169 225 A CA 1.719 53.907 52.037 0.252 0.000 0.635 225 A CB -0.393 18.775 19.000 0.280 0.000 0.810 225 A HN 0.526 nan 8.150 nan 0.000 0.446 226 L N -0.589 120.681 121.223 0.078 0.000 2.202 226 L HA -0.046 4.401 4.340 0.178 0.000 0.205 226 L C 2.308 179.194 176.870 0.026 0.000 1.083 226 L CA 1.067 55.932 54.840 0.042 0.000 0.790 226 L CB -0.499 41.573 42.059 0.021 0.000 0.942 226 L HN 0.649 nan 8.230 nan 0.000 0.452 227 E N 0.799 121.010 120.200 0.019 0.000 2.512 227 E HA -0.045 4.412 4.350 0.178 0.000 0.195 227 E C 0.546 177.153 176.600 0.010 0.000 1.083 227 E CA 0.230 56.634 56.400 0.007 0.000 0.873 227 E CB 0.282 29.979 29.700 -0.005 0.000 0.897 227 E HN 0.327 nan 8.360 nan 0.000 0.514 228 K N 0.000 120.414 120.400 0.024 0.000 2.780 228 K HA 0.000 4.427 4.320 0.178 0.000 0.191 228 K CA 0.000 56.303 56.287 0.027 0.000 0.838 228 K CB 0.000 32.511 32.500 0.018 0.000 1.064 228 K HN 0.000 nan 8.250 nan 0.000 0.543