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 3com_1_B DATA FIRST_RESID 16 DATA SEQUENCE KLDEDSLTKQ PEEVFDVLEK LGXXXXGSVY KAIHKETGQI VAIKQVPVES DATA SEQUENCE DLQEIIKEIS IMQQCDSPHV VKYYGSYFKN TDLWIVMEYC GAGSVSDIIR DATA SEQUENCE LRNKTLTEDE IATILQSTLK GLEYLHFMRK IHRDIKAGNI LLNTEGHAKL DATA SEQUENCE ADFGVAGQLT DXMAKRNXVI GTPFWMAPEV IQEIGYNCVA DIWSLGITAI DATA SEQUENCE EMAEGKPPYA DIHPMRAIFM IPTNPPPTFR KPELWSDNFT DFVKQCLVKS DATA SEQUENCE PEQRATATQL LQHPFVRSAK GVSILRDLIN EAMDV 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 16 K HA 0.000 nan 4.320 nan 0.000 0.191 16 K C 0.000 176.637 176.600 0.062 0.000 0.988 16 K CA 0.000 56.377 56.287 0.150 0.000 0.838 16 K CB 0.000 32.559 32.500 0.099 0.000 1.064 17 L N 4.317 125.572 121.223 0.053 0.000 2.462 17 L HA 0.222 4.561 4.340 -0.001 0.000 0.272 17 L C 0.334 177.218 176.870 0.023 0.000 1.166 17 L CA -0.407 54.451 54.840 0.029 0.000 0.880 17 L CB 0.050 42.146 42.059 0.062 0.000 1.142 17 L HN 0.786 nan 8.230 nan 0.000 0.473 18 D N 1.905 122.319 120.400 0.023 0.000 2.363 18 D HA -0.018 4.622 4.640 -0.001 0.000 0.240 18 D C 0.744 177.054 176.300 0.017 0.000 1.236 18 D CA -0.468 53.545 54.000 0.021 0.000 0.927 18 D CB 0.725 41.537 40.800 0.020 0.000 1.150 18 D HN 0.363 nan 8.370 nan 0.000 0.458 19 E N -0.152 120.057 120.200 0.014 0.000 2.153 19 E HA -0.153 4.197 4.350 -0.001 0.000 0.194 19 E C 1.227 177.839 176.600 0.019 0.000 0.988 19 E CA 0.804 57.211 56.400 0.011 0.000 0.811 19 E CB -0.139 29.568 29.700 0.013 0.000 0.746 19 E HN 0.489 nan 8.360 nan 0.000 0.466 20 D N 0.480 120.893 120.400 0.022 0.000 2.106 20 D HA -0.114 4.526 4.640 -0.001 0.000 0.191 20 D C 2.005 178.330 176.300 0.042 0.000 0.997 20 D CA 1.320 55.335 54.000 0.025 0.000 0.834 20 D CB -0.175 40.635 40.800 0.017 0.000 0.956 20 D HN 0.023 nan 8.370 nan 0.000 0.448 21 S N -0.064 115.669 115.700 0.055 0.000 2.387 21 S HA 0.010 4.480 4.470 -0.001 0.000 0.226 21 S C 2.160 176.863 174.600 0.173 0.000 1.026 21 S CA 0.207 58.471 58.200 0.107 0.000 0.972 21 S CB -0.039 63.232 63.200 0.118 0.000 0.814 21 S HN 0.228 nan 8.310 nan 0.000 0.477 22 L N 1.593 122.845 121.223 0.048 0.000 2.275 22 L HA -0.065 4.274 4.340 -0.001 0.000 0.215 22 L C 2.442 179.283 176.870 -0.048 0.000 1.119 22 L CA 1.338 56.105 54.840 -0.120 0.000 0.790 22 L CB -0.632 41.343 42.059 -0.141 0.000 0.919 22 L HN 0.475 nan 8.230 nan 0.000 0.443 23 T N -4.370 110.213 114.554 0.047 0.000 3.107 23 T HA 0.101 4.450 4.350 -0.001 0.000 0.249 23 T C 0.797 175.558 174.700 0.103 0.000 1.096 23 T CA -0.268 61.870 62.100 0.064 0.000 1.012 23 T CB 0.085 68.978 68.868 0.041 0.000 0.977 23 T HN 0.112 nan 8.240 nan 0.000 0.527 24 K N 1.277 121.770 120.400 0.156 0.000 2.127 24 K HA 0.366 4.686 4.320 -0.001 0.000 0.240 24 K C 0.138 176.854 176.600 0.192 0.000 1.024 24 K CA -0.907 55.463 56.287 0.138 0.000 0.918 24 K CB 0.408 32.967 32.500 0.099 0.000 1.108 24 K HN 0.069 nan 8.250 nan 0.000 0.485 25 Q N 1.144 120.985 119.800 0.067 0.000 2.340 25 Q HA 0.080 4.420 4.340 -0.001 0.000 0.249 25 Q C -1.788 174.116 176.000 -0.160 0.000 0.957 25 Q CA -1.954 53.839 55.803 -0.017 0.000 0.882 25 Q CB 0.260 28.957 28.738 -0.068 0.000 1.235 25 Q HN 0.326 nan 8.270 nan 0.000 0.439 26 P HA -0.166 nan 4.420 nan 0.000 0.216 26 P C 1.007 178.204 177.300 -0.172 0.000 1.150 26 P CA 2.167 64.905 63.100 -0.603 0.000 0.837 26 P CB 0.188 31.483 31.700 -0.675 0.000 0.786 27 E N 0.544 120.663 120.200 -0.135 0.000 2.204 27 E HA -0.230 4.119 4.350 -0.001 0.000 0.195 27 E C 1.865 178.429 176.600 -0.060 0.000 0.990 27 E CA 1.394 57.769 56.400 -0.042 0.000 0.821 27 E CB -1.456 28.216 29.700 -0.046 0.000 0.750 27 E HN 0.405 nan 8.360 nan 0.000 0.477 28 E N -0.928 119.218 120.200 -0.089 0.000 2.204 28 E HA -0.039 4.311 4.350 -0.001 0.000 0.194 28 E C 1.974 178.483 176.600 -0.152 0.000 0.989 28 E CA 1.243 57.587 56.400 -0.094 0.000 0.824 28 E CB 0.336 29.996 29.700 -0.067 0.000 0.756 28 E HN 0.437 nan 8.360 nan 0.000 0.477 29 V N -1.049 118.735 119.914 -0.216 0.000 3.455 29 V HA 0.241 4.361 4.120 -0.001 0.000 0.250 29 V C -0.452 175.245 176.094 -0.662 0.000 1.230 29 V CA 0.190 62.223 62.300 -0.445 0.000 1.105 29 V CB 0.285 31.844 31.823 -0.439 0.000 0.850 29 V HN -0.007 nan 8.190 nan 0.000 0.461 30 F N 0.407 120.303 119.950 -0.090 0.000 2.561 30 F HA 0.672 5.198 4.527 -0.001 0.000 0.321 30 F C -0.464 175.306 175.800 -0.050 0.000 1.065 30 F CA -0.899 57.071 58.000 -0.050 0.000 0.934 30 F CB 1.615 40.606 39.000 -0.014 0.000 1.215 30 F HN -0.129 nan 8.300 nan 0.000 0.471 31 D N 1.535 122.032 120.400 0.162 0.000 2.344 31 D HA 0.395 5.034 4.640 -0.001 0.000 0.239 31 D C -0.878 175.466 176.300 0.074 0.000 1.064 31 D CA -0.157 53.891 54.000 0.081 0.000 0.829 31 D CB 2.204 43.020 40.800 0.028 0.000 1.129 31 D HN 0.104 nan 8.370 nan 0.000 0.506 32 V N 4.452 124.393 119.914 0.044 0.000 2.555 32 V HA 0.051 4.171 4.120 -0.001 0.000 0.286 32 V C 0.990 177.099 176.094 0.025 0.000 1.044 32 V CA -0.241 62.062 62.300 0.005 0.000 1.026 32 V CB 1.501 33.278 31.823 -0.078 0.000 0.981 32 V HN 0.493 nan 8.190 nan 0.000 0.480 33 L N 3.631 124.871 121.223 0.028 0.000 2.349 33 L HA 0.469 4.808 4.340 -0.001 0.000 0.200 33 L C 0.942 177.835 176.870 0.038 0.000 1.064 33 L CA 1.554 56.404 54.840 0.018 0.000 0.821 33 L CB -0.559 41.488 42.059 -0.021 0.000 1.027 33 L HN 0.928 nan 8.230 nan 0.000 0.476 34 E N -1.491 118.746 120.200 0.062 0.000 2.392 34 E HA 0.574 4.923 4.350 -0.001 0.000 0.281 34 E C -0.693 175.913 176.600 0.009 0.000 1.088 34 E CA -0.244 56.184 56.400 0.046 0.000 0.850 34 E CB 0.368 30.071 29.700 0.005 0.000 1.267 34 E HN 0.076 nan 8.360 nan 0.000 0.438 35 K N 0.583 120.922 120.400 -0.102 0.000 2.218 35 K HA 0.770 5.089 4.320 -0.001 0.000 0.276 35 K C 0.705 177.172 176.600 -0.222 0.000 1.022 35 K CA 0.309 56.377 56.287 -0.366 0.000 0.946 35 K CB 0.299 32.552 32.500 -0.412 0.000 1.000 35 K HN 0.783 nan 8.250 nan 0.000 0.468 36 L N 0.139 121.212 121.223 -0.250 0.000 2.902 36 L HA 0.398 4.737 4.340 -0.001 0.000 0.254 36 L C 1.076 177.876 176.870 -0.117 0.000 1.115 36 L CA 0.288 55.056 54.840 -0.119 0.000 0.947 36 L CB 1.292 43.328 42.059 -0.039 0.000 1.369 36 L HN 0.907 nan 8.230 nan 0.000 0.538 43 S N -1.404 114.294 115.700 -0.004 0.000 2.672 43 S HA 0.772 5.242 4.470 -0.001 0.000 0.276 43 S C -0.476 174.067 174.600 -0.096 0.000 1.207 43 S CA -0.630 57.518 58.200 -0.085 0.000 1.002 43 S CB 1.801 64.906 63.200 -0.158 0.000 0.998 43 S HN 1.138 nan 8.310 nan 0.000 0.542 44 V N 2.047 121.831 119.914 -0.218 0.000 2.487 44 V HA 0.486 4.606 4.120 -0.001 0.000 0.298 44 V C -1.481 174.451 176.094 -0.270 0.000 1.028 44 V CA -0.630 61.587 62.300 -0.137 0.000 0.860 44 V CB 0.765 32.543 31.823 -0.075 0.000 0.991 44 V HN 0.905 nan 8.190 nan 0.000 0.427 45 Y N 2.008 122.215 120.300 -0.155 0.000 2.524 45 Y HA 0.519 5.069 4.550 -0.001 0.000 0.344 45 Y C 0.296 176.123 175.900 -0.121 0.000 1.012 45 Y CA -0.937 57.070 58.100 -0.155 0.000 1.068 45 Y CB 1.828 40.137 38.460 -0.252 0.000 1.249 45 Y HN 0.395 nan 8.280 nan 0.000 0.468 46 K N 1.928 122.357 120.400 0.049 0.000 2.227 46 K HA 0.791 5.111 4.320 -0.001 0.000 0.280 46 K C -1.149 175.414 176.600 -0.063 0.000 1.041 46 K CA -0.218 56.027 56.287 -0.071 0.000 0.905 46 K CB 0.710 33.126 32.500 -0.141 0.000 1.068 46 K HN 0.843 nan 8.250 nan 0.000 0.470 47 A N 4.421 127.181 122.820 -0.099 0.000 2.469 47 A HA 0.590 4.910 4.320 -0.001 0.000 0.299 47 A C -1.321 176.269 177.584 0.010 0.000 1.098 47 A CA -0.875 51.141 52.037 -0.035 0.000 0.737 47 A CB 1.081 20.049 19.000 -0.054 0.000 1.312 47 A HN 0.809 nan 8.150 nan 0.000 0.414 48 I N 1.019 121.640 120.570 0.084 0.000 2.377 48 I HA 0.318 4.488 4.170 -0.001 0.000 0.293 48 I C -0.084 176.175 176.117 0.236 0.000 0.987 48 I CA -0.427 60.938 61.300 0.108 0.000 1.185 48 I CB 0.986 39.002 38.000 0.028 0.000 1.341 48 I HN 0.812 nan 8.210 nan 0.000 0.455 49 H N 7.233 126.384 119.070 0.135 0.000 2.742 49 H HA 0.170 4.725 4.556 -0.001 0.000 0.302 49 H C 0.267 175.526 175.328 -0.115 0.000 1.069 49 H CA 0.139 56.173 56.048 -0.024 0.000 1.446 49 H CB 1.243 30.979 29.762 -0.043 0.000 1.462 49 H HN 0.743 nan 8.280 nan 0.000 0.499 50 K N 3.318 123.386 120.400 -0.554 0.000 2.057 50 K HA -0.108 4.212 4.320 -0.001 0.000 0.206 50 K C 1.879 178.258 176.600 -0.369 0.000 1.050 50 K CA 1.342 57.409 56.287 -0.367 0.000 0.935 50 K CB 0.268 32.585 32.500 -0.304 0.000 0.715 50 K HN 0.704 nan 8.250 nan 0.000 0.439 51 E N -0.536 119.317 120.200 -0.578 0.000 2.150 51 E HA -0.130 4.220 4.350 -0.001 0.000 0.193 51 E C 1.682 178.193 176.600 -0.149 0.000 0.985 51 E CA 1.636 57.850 56.400 -0.310 0.000 0.814 51 E CB 0.145 29.687 29.700 -0.263 0.000 0.752 51 E HN 0.437 nan 8.360 nan 0.000 0.466 52 T N -4.185 110.325 114.554 -0.074 0.000 3.001 52 T HA 0.286 4.636 4.350 -0.001 0.000 0.251 52 T C 1.544 176.264 174.700 0.033 0.000 1.040 52 T CA 0.470 62.603 62.100 0.054 0.000 0.985 52 T CB 0.894 69.855 68.868 0.154 0.000 1.011 52 T HN 0.234 nan 8.240 nan 0.000 0.509 53 G N 1.396 110.200 108.800 0.007 0.000 2.184 53 G HA2 -0.337 3.623 3.960 -0.001 0.000 0.264 53 G HA3 -0.337 3.623 3.960 -0.001 0.000 0.264 53 G C -0.010 174.916 174.900 0.044 0.000 0.975 53 G CA 0.446 45.553 45.100 0.012 0.000 0.642 53 G HN 0.949 nan 8.290 nan 0.000 0.536 54 Q N 0.473 120.321 119.800 0.081 0.000 2.289 54 Q HA 0.530 4.870 4.340 -0.001 0.000 0.273 54 Q C 0.635 176.679 176.000 0.073 0.000 1.029 54 Q CA -0.271 55.569 55.803 0.062 0.000 0.896 54 Q CB 0.239 28.982 28.738 0.008 0.000 1.182 54 Q HN 0.467 nan 8.270 nan 0.000 0.385 55 I N 4.915 125.515 120.570 0.050 0.000 2.519 55 I HA 0.276 4.445 4.170 -0.001 0.000 0.287 55 I C -0.109 176.044 176.117 0.060 0.000 1.047 55 I CA -0.466 60.828 61.300 -0.010 0.000 1.381 55 I CB 0.894 38.807 38.000 -0.146 0.000 1.417 55 I HN 0.562 nan 8.210 nan 0.000 0.540 56 V N 2.598 122.524 119.914 0.020 0.000 3.130 56 V HA 0.918 5.038 4.120 -0.001 0.000 0.310 56 V C -0.498 175.640 176.094 0.073 0.000 1.158 56 V CA -0.898 61.476 62.300 0.124 0.000 1.029 56 V CB 1.714 33.574 31.823 0.060 0.000 1.057 56 V HN 0.778 nan 8.190 nan 0.000 0.436 57 A N 2.741 125.661 122.820 0.167 0.000 2.305 57 A HA 0.892 5.211 4.320 -0.001 0.000 0.322 57 A C -0.514 177.071 177.584 0.002 0.000 1.187 57 A CA -0.662 51.442 52.037 0.112 0.000 0.825 57 A CB 0.465 19.575 19.000 0.183 0.000 1.164 57 A HN 0.912 nan 8.150 nan 0.000 0.498 58 I N 2.130 122.664 120.570 -0.060 0.000 2.382 58 I HA 0.464 4.633 4.170 -0.001 0.000 0.286 58 I C 0.588 176.644 176.117 -0.103 0.000 1.002 58 I CA -0.401 60.814 61.300 -0.142 0.000 1.135 58 I CB 1.668 39.477 38.000 -0.319 0.000 1.288 58 I HN 0.714 nan 8.210 nan 0.000 0.448 59 K N 6.319 126.681 120.400 -0.063 0.000 2.213 59 K HA 0.523 4.843 4.320 -0.001 0.000 0.270 59 K C -0.383 176.175 176.600 -0.071 0.000 1.002 59 K CA -0.731 55.533 56.287 -0.038 0.000 0.868 59 K CB 0.927 33.437 32.500 0.016 0.000 1.093 59 K HN 0.634 nan 8.250 nan 0.000 0.454 60 Q N 1.016 120.759 119.800 -0.095 0.000 2.256 60 Q HA 0.480 4.820 4.340 -0.001 0.000 0.254 60 Q C -0.818 175.213 176.000 0.052 0.000 0.916 60 Q CA -0.961 54.801 55.803 -0.068 0.000 0.932 60 Q CB 1.771 30.444 28.738 -0.108 0.000 1.207 60 Q HN 0.403 nan 8.270 nan 0.000 0.426 61 V N 4.807 124.791 119.914 0.117 0.000 2.419 61 V HA 0.233 4.353 4.120 -0.001 0.000 0.287 61 V C -2.307 173.870 176.094 0.138 0.000 1.017 61 V CA -2.055 60.310 62.300 0.108 0.000 0.844 61 V CB 1.648 33.528 31.823 0.095 0.000 1.011 61 V HN 0.629 nan 8.190 nan 0.000 0.429 62 P HA -0.035 nan 4.420 nan 0.000 0.259 62 P C 1.117 178.488 177.300 0.119 0.000 1.163 62 P CA 0.552 63.724 63.100 0.120 0.000 0.760 62 P CB 0.708 32.462 31.700 0.090 0.000 0.762 63 V N 3.087 123.083 119.914 0.138 0.000 2.867 63 V HA -0.175 3.944 4.120 -0.001 0.000 0.260 63 V C 1.251 177.404 176.094 0.099 0.000 1.099 63 V CA 1.576 63.961 62.300 0.140 0.000 1.122 63 V CB -0.829 31.096 31.823 0.170 0.000 0.708 63 V HN 0.596 nan 8.190 nan 0.000 0.490 64 E N 0.900 121.149 120.200 0.082 0.000 1.861 64 E HA 0.308 4.658 4.350 -0.001 0.000 0.263 64 E C 0.150 176.784 176.600 0.058 0.000 1.137 64 E CA 0.093 56.530 56.400 0.062 0.000 0.944 64 E CB 0.246 29.977 29.700 0.052 0.000 1.092 64 E HN 0.671 nan 8.360 nan 0.000 0.420 65 S N 1.903 117.636 115.700 0.056 0.000 3.003 65 S HA 0.149 4.619 4.470 -0.001 0.000 0.313 65 S C -0.569 174.056 174.600 0.041 0.000 1.230 65 S CA -0.906 57.322 58.200 0.046 0.000 0.977 65 S CB 0.907 64.137 63.200 0.050 0.000 1.340 65 S HN 0.191 nan 8.310 nan 0.000 0.608 66 D N 1.037 121.458 120.400 0.035 0.000 2.608 66 D HA 0.323 4.963 4.640 -0.001 0.000 0.224 66 D C 0.896 177.216 176.300 0.034 0.000 1.123 66 D CA -0.270 53.748 54.000 0.030 0.000 1.030 66 D CB -0.393 40.420 40.800 0.022 0.000 1.093 66 D HN 0.382 nan 8.370 nan 0.000 0.497 67 L N 1.810 123.059 121.223 0.043 0.000 2.127 67 L HA -0.188 4.151 4.340 -0.001 0.000 0.211 67 L C 2.306 179.198 176.870 0.036 0.000 1.089 67 L CA 1.337 56.207 54.840 0.050 0.000 0.757 67 L CB -0.566 41.535 42.059 0.070 0.000 0.899 67 L HN 0.304 nan 8.230 nan 0.000 0.434 68 Q N -0.034 119.783 119.800 0.029 0.000 2.062 68 Q HA -0.282 4.058 4.340 -0.001 0.000 0.209 68 Q C 2.175 178.182 176.000 0.011 0.000 0.996 68 Q CA 2.206 58.021 55.803 0.019 0.000 0.859 68 Q CB -0.156 28.591 28.738 0.015 0.000 0.920 68 Q HN 0.444 nan 8.270 nan 0.000 0.415 69 E N -1.026 119.181 120.200 0.012 0.000 2.107 69 E HA -0.073 4.277 4.350 -0.001 0.000 0.191 69 E C 1.691 178.293 176.600 0.003 0.000 0.982 69 E CA 0.822 57.226 56.400 0.006 0.000 0.809 69 E CB -0.130 29.575 29.700 0.008 0.000 0.756 69 E HN 0.339 nan 8.360 nan 0.000 0.459 70 I N 0.600 121.176 120.570 0.010 0.000 2.163 70 I HA -0.245 3.925 4.170 -0.001 0.000 0.243 70 I C 2.120 178.225 176.117 -0.020 0.000 1.085 70 I CA 1.233 62.537 61.300 0.006 0.000 1.347 70 I CB -0.751 37.265 38.000 0.027 0.000 1.044 70 I HN 0.168 nan 8.210 nan 0.000 0.408 71 I N -0.052 120.510 120.570 -0.013 0.000 2.252 71 I HA -0.269 3.901 4.170 -0.001 0.000 0.245 71 I C 2.572 178.654 176.117 -0.059 0.000 1.102 71 I CA 1.062 62.342 61.300 -0.034 0.000 1.385 71 I CB -0.398 37.603 38.000 0.001 0.000 1.064 71 I HN 0.222 nan 8.210 nan 0.000 0.414 72 K N 1.100 121.478 120.400 -0.036 0.000 2.032 72 K HA -0.285 4.035 4.320 -0.001 0.000 0.209 72 K C 2.078 178.646 176.600 -0.054 0.000 1.048 72 K CA 2.020 58.283 56.287 -0.039 0.000 0.927 72 K CB -0.108 32.381 32.500 -0.019 0.000 0.712 72 K HN 0.345 nan 8.250 nan 0.000 0.441 73 E N 0.531 120.704 120.200 -0.045 0.000 2.072 73 E HA -0.171 4.179 4.350 -0.001 0.000 0.191 73 E C 2.120 178.647 176.600 -0.122 0.000 0.985 73 E CA 0.970 57.347 56.400 -0.037 0.000 0.801 73 E CB -0.086 29.615 29.700 0.002 0.000 0.750 73 E HN 0.325 nan 8.360 nan 0.000 0.452 74 I N 1.325 121.778 120.570 -0.195 0.000 2.163 74 I HA -0.303 3.867 4.170 -0.001 0.000 0.243 74 I C 2.685 178.538 176.117 -0.441 0.000 1.085 74 I CA 1.634 62.671 61.300 -0.438 0.000 1.347 74 I CB -0.342 37.372 38.000 -0.476 0.000 1.044 74 I HN 0.237 nan 8.210 nan 0.000 0.408 75 S N 0.391 115.933 115.700 -0.263 0.000 2.474 75 S HA -0.049 4.421 4.470 -0.001 0.000 0.235 75 S C 1.818 176.320 174.600 -0.164 0.000 0.997 75 S CA 0.629 58.712 58.200 -0.194 0.000 0.949 75 S CB -0.536 62.594 63.200 -0.115 0.000 0.766 75 S HN 0.401 nan 8.310 nan 0.000 0.517 76 I N 0.956 121.424 120.570 -0.170 0.000 2.277 76 I HA -0.041 4.128 4.170 -0.001 0.000 0.243 76 I C 2.756 178.696 176.117 -0.296 0.000 1.094 76 I CA 1.101 62.294 61.300 -0.178 0.000 1.393 76 I CB -0.283 37.648 38.000 -0.114 0.000 1.078 76 I HN 0.260 nan 8.210 nan 0.000 0.417 77 M N 0.230 119.609 119.600 -0.368 0.000 2.106 77 M HA -0.290 4.190 4.480 -0.001 0.000 0.259 77 M C 2.394 178.559 176.300 -0.224 0.000 1.068 77 M CA 1.978 57.041 55.300 -0.395 0.000 1.100 77 M CB -0.611 31.817 32.600 -0.287 0.000 1.351 77 M HN 0.358 nan 8.290 nan 0.000 0.404 78 Q N 0.444 120.122 119.800 -0.204 0.000 2.364 78 Q HA -0.189 4.150 4.340 -0.001 0.000 0.207 78 Q C 1.444 177.423 176.000 -0.036 0.000 0.970 78 Q CA 1.161 56.929 55.803 -0.058 0.000 0.888 78 Q CB -0.241 28.473 28.738 -0.040 0.000 0.951 78 Q HN 0.608 nan 8.270 nan 0.000 0.469 79 Q N -0.198 119.560 119.800 -0.070 0.000 2.435 79 Q HA 0.057 4.397 4.340 -0.001 0.000 0.207 79 Q C 0.016 176.037 176.000 0.034 0.000 0.956 79 Q CA 0.178 55.968 55.803 -0.023 0.000 0.917 79 Q CB 0.450 29.162 28.738 -0.043 0.000 0.997 79 Q HN 0.353 nan 8.270 nan 0.000 0.497 80 C N 1.308 120.610 119.300 0.003 0.000 2.319 80 C HA 0.347 4.807 4.460 -0.001 0.000 0.335 80 C C 0.004 174.999 174.990 0.007 0.000 1.274 80 C CA -1.026 58.051 59.018 0.098 0.000 1.806 80 C CB 0.646 28.377 27.740 -0.016 0.000 2.329 80 C HN 0.241 nan 8.230 nan 0.000 0.524 81 D N 1.792 122.193 120.400 0.001 0.000 2.378 81 D HA 0.402 5.042 4.640 -0.001 0.000 0.265 81 D C -0.722 175.364 176.300 -0.357 0.000 1.229 81 D CA 0.374 54.308 54.000 -0.110 0.000 0.914 81 D CB 0.789 41.593 40.800 0.006 0.000 1.140 81 D HN 0.569 nan 8.370 nan 0.000 0.516 82 S N 2.844 118.275 115.700 -0.449 0.000 2.536 82 S HA 0.546 5.016 4.470 -0.001 0.000 0.271 82 S C -2.233 172.167 174.600 -0.333 0.000 1.134 82 S CA -1.267 56.604 58.200 -0.548 0.000 0.897 82 S CB 1.902 64.504 63.200 -0.996 0.000 1.094 82 S HN 0.132 nan 8.310 nan 0.000 0.473 83 P HA 0.024 nan 4.420 nan 0.000 0.234 83 P C 0.291 177.312 177.300 -0.464 0.000 1.167 83 P CA 0.858 63.701 63.100 -0.429 0.000 0.763 83 P CB -0.189 31.178 31.700 -0.555 0.000 0.835 84 H N -1.451 117.564 119.070 -0.091 0.000 2.542 84 H HA 0.324 4.879 4.556 -0.001 0.000 0.283 84 H C 0.108 175.442 175.328 0.010 0.000 1.059 84 H CA -0.070 55.963 56.048 -0.025 0.000 1.162 84 H CB 0.934 30.694 29.762 -0.004 0.000 1.539 84 H HN -0.030 nan 8.280 nan 0.000 0.543 85 V N 1.629 121.572 119.914 0.048 0.000 2.638 85 V HA 0.130 4.250 4.120 -0.001 0.000 0.306 85 V C 0.415 176.534 176.094 0.043 0.000 1.052 85 V CA -0.994 61.372 62.300 0.110 0.000 0.885 85 V CB 2.960 34.832 31.823 0.082 0.000 0.999 85 V HN -0.094 nan 8.190 nan 0.000 0.424 86 V N 5.373 125.354 119.914 0.111 0.000 2.557 86 V HA 0.036 4.155 4.120 -0.001 0.000 0.301 86 V C 0.757 176.824 176.094 -0.045 0.000 1.026 86 V CA 0.138 62.463 62.300 0.041 0.000 1.137 86 V CB 0.142 32.022 31.823 0.095 0.000 0.917 86 V HN 0.727 nan 8.190 nan 0.000 0.484 87 K N 4.151 124.459 120.400 -0.152 0.000 2.185 87 K HA 0.259 4.578 4.320 -0.001 0.000 0.271 87 K C -0.643 175.736 176.600 -0.367 0.000 1.013 87 K CA -0.467 55.649 56.287 -0.284 0.000 0.943 87 K CB 1.313 33.559 32.500 -0.424 0.000 0.998 87 K HN 0.644 nan 8.250 nan 0.000 0.468 88 Y N 1.949 122.018 120.300 -0.385 0.000 2.335 88 Y HA 0.112 4.661 4.550 -0.001 0.000 0.339 88 Y C 0.086 175.813 175.900 -0.288 0.000 0.987 88 Y CA -0.260 57.664 58.100 -0.294 0.000 1.140 88 Y CB 0.488 38.857 38.460 -0.153 0.000 1.173 88 Y HN 0.555 nan 8.280 nan 0.000 0.486 89 Y N 3.663 123.636 120.300 -0.545 0.000 2.479 89 Y HA 0.451 5.000 4.550 -0.001 0.000 0.283 89 Y C 1.400 176.963 175.900 -0.562 0.000 1.109 89 Y CA 0.422 58.287 58.100 -0.393 0.000 1.239 89 Y CB 0.702 39.062 38.460 -0.167 0.000 1.108 89 Y HN 0.782 nan 8.280 nan 0.000 0.548 90 G N -0.935 107.308 108.800 -0.929 0.000 2.341 90 G HA2 0.351 4.311 3.960 -0.001 0.000 0.293 90 G HA3 0.351 4.311 3.960 -0.001 0.000 0.293 90 G C -1.561 173.119 174.900 -0.367 0.000 1.298 90 G CA -0.832 43.925 45.100 -0.571 0.000 0.868 90 G HN -0.137 nan 8.290 nan 0.000 0.540 91 S N -1.059 114.528 115.700 -0.188 0.000 2.570 91 S HA 0.839 5.309 4.470 -0.001 0.000 0.286 91 S C -1.709 172.661 174.600 -0.383 0.000 1.099 91 S CA -0.451 57.678 58.200 -0.118 0.000 0.913 91 S CB 1.641 64.801 63.200 -0.066 0.000 1.085 91 S HN 0.546 nan 8.310 nan 0.000 0.480 92 Y N 0.411 120.633 120.300 -0.129 0.000 2.512 92 Y HA 0.580 5.129 4.550 -0.000 0.000 0.348 92 Y C -0.796 174.899 175.900 -0.342 0.000 0.990 92 Y CA -0.952 57.049 58.100 -0.166 0.000 1.033 92 Y CB 1.081 39.501 38.460 -0.067 0.000 1.259 92 Y HN 0.566 nan 8.280 nan 0.000 0.461 93 F N 2.055 122.058 119.950 0.087 0.000 2.408 93 F HA 0.555 5.082 4.527 -0.001 0.000 0.344 93 F C -0.062 175.657 175.800 -0.135 0.000 1.112 93 F CA -0.672 57.328 58.000 -0.000 0.000 1.096 93 F CB 1.481 40.486 39.000 0.009 0.000 1.129 93 F HN 0.239 nan 8.300 nan 0.000 0.486 94 K N 2.082 122.445 120.400 -0.061 0.000 2.656 94 K HA 0.468 4.788 4.320 -0.001 0.000 0.253 94 K C -0.334 176.218 176.600 -0.080 0.000 1.002 94 K CA 0.028 56.172 56.287 -0.238 0.000 0.880 94 K CB 1.003 33.041 32.500 -0.770 0.000 1.232 94 K HN 0.806 nan 8.250 nan 0.000 0.456 95 N N 2.610 121.299 118.700 -0.018 0.000 2.629 95 N HA -0.216 4.524 4.740 -0.001 0.000 0.278 95 N C 0.701 176.257 175.510 0.078 0.000 1.102 95 N CA 1.866 54.932 53.050 0.026 0.000 0.759 95 N CB -2.215 36.284 38.487 0.020 0.000 0.911 95 N HN 1.236 nan 8.380 nan 0.000 0.553 96 T N -2.723 111.886 114.554 0.093 0.000 6.974 96 T HA -0.185 4.165 4.350 -0.001 0.000 0.287 96 T C -0.335 174.464 174.700 0.166 0.000 2.146 96 T CA 1.650 63.819 62.100 0.115 0.000 3.451 96 T CB -1.028 67.891 68.868 0.084 0.000 1.630 96 T HN 0.999 nan 8.240 nan 0.000 1.173 97 D N 0.388 120.912 120.400 0.206 0.000 2.252 97 D HA 0.564 5.203 4.640 -0.001 0.000 0.245 97 D C -0.223 176.259 176.300 0.304 0.000 1.009 97 D CA -0.537 53.629 54.000 0.277 0.000 0.870 97 D CB 1.625 42.666 40.800 0.402 0.000 1.251 97 D HN 0.245 nan 8.370 nan 0.000 0.460 98 L N 2.010 123.399 121.223 0.276 0.000 2.292 98 L HA 0.346 4.686 4.340 -0.001 0.000 0.284 98 L C -1.302 175.778 176.870 0.350 0.000 1.065 98 L CA -0.388 54.557 54.840 0.175 0.000 0.806 98 L CB 0.516 42.623 42.059 0.081 0.000 1.175 98 L HN 0.253 nan 8.230 nan 0.000 0.431 99 W N 6.845 128.130 121.300 -0.024 0.000 2.294 99 W HA 0.504 5.163 4.660 -0.001 0.000 0.314 99 W C -0.588 175.949 176.519 0.031 0.000 1.044 99 W CA -0.896 56.459 57.345 0.016 0.000 1.284 99 W CB 0.788 30.261 29.460 0.021 0.000 1.231 99 W HN 0.275 nan 8.180 nan 0.000 0.419 100 I N 4.386 125.070 120.570 0.189 0.000 2.321 100 I HA 0.247 4.416 4.170 -0.001 0.000 0.291 100 I C -0.136 176.028 176.117 0.079 0.000 0.998 100 I CA -0.886 60.511 61.300 0.161 0.000 1.227 100 I CB 0.874 38.985 38.000 0.184 0.000 1.368 100 I HN -0.125 nan 8.210 nan 0.000 0.466 101 V N 7.613 127.539 119.914 0.019 0.000 2.370 101 V HA 0.500 4.620 4.120 -0.001 0.000 0.279 101 V C 0.147 176.252 176.094 0.018 0.000 1.029 101 V CA -0.305 61.982 62.300 -0.021 0.000 0.870 101 V CB 1.126 32.919 31.823 -0.050 0.000 0.984 101 V HN 0.697 nan 8.190 nan 0.000 0.451 102 M N 2.335 121.994 119.600 0.099 0.000 2.593 102 M HA 0.437 4.917 4.480 -0.001 0.000 0.290 102 M C -0.217 176.169 176.300 0.144 0.000 1.244 102 M CA -0.642 54.666 55.300 0.014 0.000 0.857 102 M CB 2.645 35.277 32.600 0.053 0.000 1.738 102 M HN 0.724 nan 8.290 nan 0.000 0.461 103 E N 1.134 121.310 120.200 -0.039 0.000 2.608 103 E HA -0.123 4.227 4.350 -0.001 0.000 0.259 103 E C -1.596 175.128 176.600 0.206 0.000 0.951 103 E CA 0.326 56.821 56.400 0.159 0.000 0.945 103 E CB 0.529 30.230 29.700 0.001 0.000 0.916 103 E HN 0.444 nan 8.360 nan 0.000 0.477 104 Y N 5.035 125.413 120.300 0.130 0.000 2.365 104 Y HA 0.268 4.818 4.550 -0.001 0.000 0.340 104 Y C -0.897 175.041 175.900 0.064 0.000 1.016 104 Y CA -1.015 57.133 58.100 0.080 0.000 1.196 104 Y CB 0.629 39.135 38.460 0.077 0.000 1.167 104 Y HN 0.477 nan 8.280 nan 0.000 0.509 105 C N 6.503 125.494 119.300 -0.515 0.000 2.317 105 C HA 0.318 4.777 4.460 -0.001 0.000 0.306 105 C C 1.594 176.206 174.990 -0.630 0.000 1.087 105 C CA -0.289 58.471 59.018 -0.431 0.000 1.529 105 C CB 0.004 27.639 27.740 -0.176 0.000 1.880 105 C HN 1.166 nan 8.230 nan 0.000 0.417 106 G N 1.877 110.230 108.800 -0.744 0.000 2.422 106 G HA2 -0.041 3.919 3.960 -0.001 0.000 0.218 106 G HA3 -0.041 3.919 3.960 -0.001 0.000 0.218 106 G C 1.605 176.388 174.900 -0.194 0.000 1.140 106 G CA 1.049 45.824 45.100 -0.542 0.000 0.775 106 G HN 0.803 nan 8.290 nan 0.000 0.545 107 A N -0.240 122.495 122.820 -0.142 0.000 2.119 107 A HA 0.480 4.799 4.320 -0.001 0.000 0.217 107 A C 1.722 179.266 177.584 -0.067 0.000 1.153 107 A CA 1.549 53.542 52.037 -0.074 0.000 0.692 107 A CB -0.618 18.350 19.000 -0.054 0.000 0.799 107 A HN 1.786 nan 8.150 nan 0.000 0.458 108 G N -0.879 107.864 108.800 -0.094 0.000 2.681 108 G HA2 0.011 3.970 3.960 -0.001 0.000 0.220 108 G HA3 0.011 3.970 3.960 -0.001 0.000 0.220 108 G C 0.196 175.066 174.900 -0.050 0.000 1.353 108 G CA 0.098 45.158 45.100 -0.067 0.000 0.872 108 G HN 1.681 nan 8.290 nan 0.000 0.557 109 S N -1.010 114.668 115.700 -0.037 0.000 2.603 109 S HA 0.483 4.953 4.470 -0.001 0.000 0.268 109 S C 1.606 176.194 174.600 -0.021 0.000 1.317 109 S CA 0.198 58.379 58.200 -0.032 0.000 1.012 109 S CB 1.665 64.845 63.200 -0.034 0.000 0.926 109 S HN 1.666 nan 8.310 nan 0.000 0.539 110 V N 1.973 121.877 119.914 -0.016 0.000 2.392 110 V HA -0.182 3.937 4.120 -0.001 0.000 0.249 110 V C 2.979 179.080 176.094 0.012 0.000 1.059 110 V CA 2.383 64.682 62.300 -0.001 0.000 1.051 110 V CB -1.415 30.411 31.823 0.006 0.000 0.658 110 V HN 1.084 nan 8.190 nan 0.000 0.455 111 S N -0.225 115.481 115.700 0.010 0.000 2.371 111 S HA -0.224 4.246 4.470 -0.001 0.000 0.224 111 S C 1.741 176.353 174.600 0.021 0.000 1.029 111 S CA 1.519 59.736 58.200 0.027 0.000 0.978 111 S CB -0.457 62.759 63.200 0.028 0.000 0.833 111 S HN 0.597 nan 8.310 nan 0.000 0.466 112 D N 1.634 122.038 120.400 0.006 0.000 2.133 112 D HA -0.090 4.549 4.640 -0.001 0.000 0.195 112 D C 1.874 178.178 176.300 0.007 0.000 0.997 112 D CA 1.505 55.507 54.000 0.003 0.000 0.840 112 D CB -0.419 40.376 40.800 -0.008 0.000 0.947 112 D HN 0.510 nan 8.370 nan 0.000 0.452 113 I N 0.342 120.915 120.570 0.005 0.000 2.353 113 I HA -0.167 4.003 4.170 -0.001 0.000 0.248 113 I C 2.357 178.483 176.117 0.015 0.000 1.119 113 I CA 0.418 61.721 61.300 0.005 0.000 1.417 113 I CB 0.005 38.004 38.000 -0.001 0.000 1.078 113 I HN -0.056 nan 8.210 nan 0.000 0.421 114 I N 0.449 121.033 120.570 0.024 0.000 2.226 114 I HA -0.273 3.896 4.170 -0.001 0.000 0.245 114 I C 2.660 178.796 176.117 0.032 0.000 1.100 114 I CA 1.415 62.735 61.300 0.034 0.000 1.374 114 I CB -0.287 37.742 38.000 0.049 0.000 1.057 114 I HN 0.119 nan 8.210 nan 0.000 0.413 115 R N 0.310 120.828 120.500 0.029 0.000 2.092 115 R HA -0.090 4.250 4.340 -0.001 0.000 0.231 115 R C 2.291 178.603 176.300 0.020 0.000 1.119 115 R CA 1.152 57.268 56.100 0.027 0.000 0.970 115 R CB -0.265 30.050 30.300 0.025 0.000 0.864 115 R HN 0.314 nan 8.270 nan 0.000 0.440 116 L N 0.156 121.388 121.223 0.015 0.000 2.027 116 L HA -0.134 4.206 4.340 -0.001 0.000 0.206 116 L C 2.260 179.137 176.870 0.012 0.000 1.074 116 L CA 1.391 56.238 54.840 0.011 0.000 0.745 116 L CB -0.188 41.875 42.059 0.007 0.000 0.898 116 L HN 0.117 nan 8.230 nan 0.000 0.433 117 R N -0.192 120.316 120.500 0.013 0.000 2.299 117 R HA -0.039 4.301 4.340 -0.001 0.000 0.197 117 R C 0.406 176.716 176.300 0.016 0.000 0.971 117 R CA 0.299 56.407 56.100 0.013 0.000 1.030 117 R CB -0.378 29.930 30.300 0.013 0.000 0.932 117 R HN 0.281 nan 8.270 nan 0.000 0.477 118 N N 1.542 120.254 118.700 0.020 0.000 2.714 118 N HA -0.198 4.542 4.740 -0.001 0.000 0.252 118 N C -1.416 174.110 175.510 0.027 0.000 1.014 118 N CA 1.062 54.126 53.050 0.023 0.000 0.735 118 N CB -0.589 37.909 38.487 0.019 0.000 0.924 118 N HN 0.225 nan 8.380 nan 0.000 0.540 119 K N -0.086 120.333 120.400 0.032 0.000 2.550 119 K HA 0.272 4.591 4.320 -0.001 0.000 0.252 119 K C -0.114 176.517 176.600 0.051 0.000 0.943 119 K CA -0.419 55.891 56.287 0.038 0.000 0.806 119 K CB 1.290 33.807 32.500 0.029 0.000 1.289 119 K HN 0.282 nan 8.250 nan 0.000 0.435 120 T N -0.305 114.291 114.554 0.071 0.000 2.754 120 T HA 0.435 4.784 4.350 -0.001 0.000 0.286 120 T C 0.609 175.364 174.700 0.091 0.000 0.997 120 T CA -0.790 61.366 62.100 0.093 0.000 0.982 120 T CB 0.522 69.471 68.868 0.134 0.000 1.027 120 T HN 0.321 nan 8.240 nan 0.000 0.529 121 L N 1.641 122.923 121.223 0.098 0.000 2.357 121 L HA 0.424 4.764 4.340 -0.001 0.000 0.273 121 L C 1.350 178.284 176.870 0.106 0.000 1.080 121 L CA -1.170 53.715 54.840 0.074 0.000 0.803 121 L CB 1.183 43.269 42.059 0.045 0.000 1.174 121 L HN 0.979 nan 8.230 nan 0.000 0.443 122 T N -2.468 112.126 114.554 0.067 0.000 2.813 122 T HA 0.096 4.445 4.350 -0.001 0.000 0.297 122 T C 0.958 175.672 174.700 0.024 0.000 1.036 122 T CA -0.598 61.548 62.100 0.077 0.000 1.044 122 T CB 1.024 69.909 68.868 0.028 0.000 0.993 122 T HN 0.655 nan 8.240 nan 0.000 0.535 123 E N 0.734 120.955 120.200 0.036 0.000 2.097 123 E HA -0.218 4.132 4.350 -0.001 0.000 0.196 123 E C 1.616 178.129 176.600 -0.145 0.000 1.000 123 E CA 1.752 58.099 56.400 -0.088 0.000 0.804 123 E CB -0.148 29.581 29.700 0.049 0.000 0.740 123 E HN 0.670 nan 8.360 nan 0.000 0.454 124 D N 0.597 120.930 120.400 -0.112 0.000 2.097 124 D HA -0.133 4.506 4.640 -0.001 0.000 0.195 124 D C 1.814 178.014 176.300 -0.168 0.000 0.989 124 D CA 1.035 54.939 54.000 -0.160 0.000 0.827 124 D CB -0.189 40.550 40.800 -0.101 0.000 0.966 124 D HN 0.262 nan 8.370 nan 0.000 0.456 125 E N 0.050 120.185 120.200 -0.108 0.000 2.077 125 E HA -0.098 4.252 4.350 -0.001 0.000 0.193 125 E C 2.321 178.857 176.600 -0.107 0.000 0.989 125 E CA 0.487 56.833 56.400 -0.090 0.000 0.800 125 E CB -0.009 29.663 29.700 -0.047 0.000 0.746 125 E HN 0.306 nan 8.360 nan 0.000 0.452 126 I N 1.169 121.671 120.570 -0.112 0.000 2.179 126 I HA -0.263 3.906 4.170 -0.001 0.000 0.242 126 I C 2.576 178.589 176.117 -0.174 0.000 1.088 126 I CA 0.936 62.180 61.300 -0.093 0.000 1.357 126 I CB -0.365 37.585 38.000 -0.084 0.000 1.051 126 I HN 0.084 nan 8.210 nan 0.000 0.409 127 A N 0.564 123.141 122.820 -0.405 0.000 1.908 127 A HA -0.234 4.086 4.320 -0.001 0.000 0.218 127 A C 2.399 179.753 177.584 -0.384 0.000 1.181 127 A CA 2.661 54.274 52.037 -0.706 0.000 0.627 127 A CB -1.196 17.154 19.000 -1.083 0.000 0.818 127 A HN 0.413 nan 8.150 nan 0.000 0.445 128 T N 0.134 114.527 114.554 -0.268 0.000 2.708 128 T HA -0.091 4.259 4.350 -0.001 0.000 0.266 128 T C 1.809 176.436 174.700 -0.122 0.000 1.037 128 T CA 1.562 63.557 62.100 -0.175 0.000 1.146 128 T CB -0.397 68.386 68.868 -0.142 0.000 0.865 128 T HN 0.406 nan 8.240 nan 0.000 0.435 129 I N 0.713 121.223 120.570 -0.101 0.000 2.226 129 I HA -0.110 4.059 4.170 -0.001 0.000 0.245 129 I C 2.231 178.322 176.117 -0.043 0.000 1.100 129 I CA 1.127 62.394 61.300 -0.054 0.000 1.374 129 I CB -0.312 37.668 38.000 -0.033 0.000 1.057 129 I HN 0.190 nan 8.210 nan 0.000 0.413 130 L N -0.094 121.094 121.223 -0.059 0.000 2.141 130 L HA -0.213 4.126 4.340 -0.001 0.000 0.209 130 L C 2.606 179.453 176.870 -0.039 0.000 1.094 130 L CA 1.192 56.019 54.840 -0.022 0.000 0.763 130 L CB -0.635 41.418 42.059 -0.011 0.000 0.908 130 L HN 0.395 nan 8.230 nan 0.000 0.437 131 Q N 0.031 119.773 119.800 -0.097 0.000 2.061 131 Q HA -0.205 4.135 4.340 -0.001 0.000 0.204 131 Q C 2.290 178.232 176.000 -0.096 0.000 0.984 131 Q CA 2.182 57.934 55.803 -0.085 0.000 0.846 131 Q CB 0.100 28.774 28.738 -0.107 0.000 0.902 131 Q HN 0.397 nan 8.270 nan 0.000 0.421 132 S N -0.035 115.618 115.700 -0.078 0.000 2.356 132 S HA -0.138 4.332 4.470 -0.001 0.000 0.223 132 S C 1.967 176.492 174.600 -0.126 0.000 1.032 132 S CA 1.603 59.746 58.200 -0.096 0.000 1.005 132 S CB -0.511 62.727 63.200 0.062 0.000 0.867 132 S HN 0.498 nan 8.310 nan 0.000 0.449 133 T N 2.908 117.437 114.554 -0.042 0.000 2.665 133 T HA -0.058 4.292 4.350 -0.001 0.000 0.268 133 T C 1.747 176.424 174.700 -0.038 0.000 1.035 133 T CA 1.128 63.215 62.100 -0.021 0.000 1.151 133 T CB -0.511 68.358 68.868 0.003 0.000 0.862 133 T HN 0.228 nan 8.240 nan 0.000 0.438 134 L N 0.390 121.597 121.223 -0.026 0.000 2.079 134 L HA -0.128 4.212 4.340 -0.001 0.000 0.210 134 L C 2.692 179.522 176.870 -0.067 0.000 1.081 134 L CA 1.387 56.223 54.840 -0.007 0.000 0.752 134 L CB -0.397 41.696 42.059 0.056 0.000 0.896 134 L HN 0.244 nan 8.230 nan 0.000 0.433 135 K N -0.372 119.919 120.400 -0.182 0.000 2.097 135 K HA -0.116 4.203 4.320 -0.001 0.000 0.206 135 K C 2.109 178.633 176.600 -0.127 0.000 1.049 135 K CA 1.245 57.372 56.287 -0.267 0.000 0.933 135 K CB -0.442 31.633 32.500 -0.709 0.000 0.717 135 K HN 0.414 nan 8.250 nan 0.000 0.442 136 G N 1.797 110.541 108.800 -0.093 0.000 2.433 136 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.216 136 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.216 136 G C 1.536 176.498 174.900 0.104 0.000 1.186 136 G CA 0.519 45.687 45.100 0.115 0.000 0.779 136 G HN 0.090 nan 8.290 nan 0.000 0.543 137 L N 0.128 121.327 121.223 -0.040 0.000 2.042 137 L HA -0.094 4.246 4.340 -0.001 0.000 0.210 137 L C 2.794 179.437 176.870 -0.377 0.000 1.076 137 L CA 1.567 56.232 54.840 -0.291 0.000 0.749 137 L CB -0.402 41.484 42.059 -0.288 0.000 0.893 137 L HN 0.377 nan 8.230 nan 0.000 0.432 138 E N -0.336 119.805 120.200 -0.099 0.000 2.058 138 E HA -0.302 4.048 4.350 -0.001 0.000 0.194 138 E C 2.183 178.857 176.600 0.123 0.000 0.997 138 E CA 1.653 58.068 56.400 0.026 0.000 0.801 138 E CB -0.223 29.510 29.700 0.054 0.000 0.746 138 E HN 0.445 nan 8.360 nan 0.000 0.450 139 Y N 1.226 121.563 120.300 0.061 0.000 2.070 139 Y HA -0.264 4.285 4.550 -0.001 0.000 0.280 139 Y C 2.107 178.118 175.900 0.186 0.000 1.148 139 Y CA 2.042 60.226 58.100 0.141 0.000 1.125 139 Y CB -0.372 38.168 38.460 0.133 0.000 0.975 139 Y HN 0.023 nan 8.280 nan 0.000 0.492 140 L N -0.669 120.673 121.223 0.199 0.000 2.042 140 L HA -0.309 4.030 4.340 -0.001 0.000 0.210 140 L C 2.427 179.402 176.870 0.174 0.000 1.076 140 L CA 2.002 56.944 54.840 0.170 0.000 0.749 140 L CB -0.872 41.371 42.059 0.308 0.000 0.893 140 L HN 0.444 nan 8.230 nan 0.000 0.432 141 H N -1.694 117.439 119.070 0.105 0.000 2.389 141 H HA -0.197 4.358 4.556 -0.001 0.000 0.299 141 H C 2.124 177.481 175.328 0.047 0.000 1.081 141 H CA 1.215 57.311 56.048 0.081 0.000 1.345 141 H CB -0.039 29.788 29.762 0.108 0.000 1.393 141 H HN 0.259 nan 8.280 nan 0.000 0.520 142 F N 1.214 121.192 119.950 0.046 0.000 2.161 142 F HA -0.198 4.328 4.527 -0.000 0.000 0.300 142 F C 1.817 177.557 175.800 -0.099 0.000 1.089 142 F CA 0.935 58.912 58.000 -0.038 0.000 1.282 142 F CB 0.034 38.989 39.000 -0.074 0.000 1.010 142 F HN 0.044 nan 8.300 nan 0.000 0.485 143 M N 0.245 119.683 119.600 -0.269 0.000 2.628 143 M HA 0.078 4.557 4.480 -0.001 0.000 0.232 143 M C 0.659 176.836 176.300 -0.206 0.000 1.128 143 M CA 0.587 55.680 55.300 -0.344 0.000 1.040 143 M CB -1.036 31.374 32.600 -0.316 0.000 1.608 143 M HN 0.225 nan 8.290 nan 0.000 0.507 144 R N 0.188 120.606 120.500 -0.137 0.000 3.872 144 R HA -0.153 4.186 4.340 -0.001 0.000 0.341 144 R C -0.688 175.605 176.300 -0.012 0.000 1.172 144 R CA 0.776 56.826 56.100 -0.083 0.000 0.901 144 R CB -1.401 28.819 30.300 -0.133 0.000 1.422 144 R HN 0.327 nan 8.270 nan 0.000 0.523 145 K N 0.609 121.048 120.400 0.064 0.000 2.159 145 K HA 0.484 4.803 4.320 -0.001 0.000 0.266 145 K C -0.072 176.661 176.600 0.222 0.000 0.975 145 K CA -0.554 55.810 56.287 0.129 0.000 0.865 145 K CB 1.344 33.939 32.500 0.158 0.000 1.087 145 K HN 0.063 nan 8.250 nan 0.000 0.446 146 I N 2.826 123.505 120.570 0.182 0.000 2.362 146 I HA 0.102 4.271 4.170 -0.001 0.000 0.289 146 I C 1.444 177.717 176.117 0.260 0.000 0.994 146 I CA -0.678 60.755 61.300 0.221 0.000 1.158 146 I CB 1.235 39.340 38.000 0.173 0.000 1.315 146 I HN 0.761 nan 8.210 nan 0.000 0.451 147 H N 7.425 126.622 119.070 0.212 0.000 2.326 147 H HA -0.034 4.522 4.556 -0.001 0.000 0.301 147 H C 0.988 176.336 175.328 0.035 0.000 1.081 147 H CA 1.904 58.009 56.048 0.094 0.000 1.334 147 H CB 0.441 30.205 29.762 0.004 0.000 1.385 147 H HN 0.634 nan 8.280 nan 0.000 0.504 148 R N -0.744 119.910 120.500 0.256 0.000 3.922 148 R HA -0.174 4.166 4.340 -0.001 0.000 0.447 148 R C -0.389 175.998 176.300 0.145 0.000 1.035 148 R CA 1.181 57.375 56.100 0.157 0.000 1.289 148 R CB -1.533 28.833 30.300 0.109 0.000 1.906 148 R HN 0.310 nan 8.270 nan 0.000 0.540 149 D N 0.285 120.865 120.400 0.300 0.000 2.908 149 D HA 0.195 4.835 4.640 -0.001 0.000 0.361 149 D C -0.337 175.942 176.300 -0.034 0.000 1.416 149 D CA -0.286 53.783 54.000 0.114 0.000 0.796 149 D CB 0.313 41.134 40.800 0.035 0.000 1.185 149 D HN 0.030 nan 8.370 nan 0.000 0.451 150 I N 2.462 122.964 120.570 -0.113 0.000 2.598 150 I HA 0.112 4.282 4.170 -0.001 0.000 0.284 150 I C 0.795 176.731 176.117 -0.301 0.000 1.140 150 I CA 0.627 61.757 61.300 -0.284 0.000 1.420 150 I CB -0.145 37.763 38.000 -0.154 0.000 1.387 150 I HN 0.196 nan 8.210 nan 0.000 0.553 151 K N 4.175 124.346 120.400 -0.381 0.000 2.685 151 K HA 0.534 4.854 4.320 -0.001 0.000 0.290 151 K C -0.132 176.316 176.600 -0.252 0.000 1.018 151 K CA -0.513 55.455 56.287 -0.531 0.000 0.860 151 K CB 0.798 32.498 32.500 -1.333 0.000 1.498 151 K HN 0.226 nan 8.250 nan 0.000 0.390 152 A N 0.908 123.671 122.820 -0.095 0.000 1.978 152 A HA -0.044 4.275 4.320 -0.001 0.000 0.220 152 A C 1.927 179.469 177.584 -0.069 0.000 1.170 152 A CA 2.151 54.172 52.037 -0.026 0.000 0.636 152 A CB -1.205 17.834 19.000 0.065 0.000 0.810 152 A HN 0.864 nan 8.150 nan 0.000 0.448 153 G N -0.872 107.856 108.800 -0.121 0.000 2.559 153 G HA2 -0.131 3.828 3.960 -0.001 0.000 0.216 153 G HA3 -0.131 3.828 3.960 -0.001 0.000 0.216 153 G C 0.934 175.768 174.900 -0.110 0.000 1.126 153 G CA 0.816 45.853 45.100 -0.105 0.000 0.778 153 G HN 0.525 nan 8.290 nan 0.000 0.543 154 N N -0.127 118.486 118.700 -0.144 0.000 2.187 154 N HA 0.221 4.961 4.740 -0.001 0.000 0.212 154 N C -0.218 175.226 175.510 -0.109 0.000 1.152 154 N CA -0.087 52.889 53.050 -0.123 0.000 0.872 154 N CB 0.915 39.313 38.487 -0.147 0.000 1.025 154 N HN 0.239 nan 8.380 nan 0.000 0.514 155 I N 1.757 122.273 120.570 -0.089 0.000 2.328 155 I HA 0.273 4.442 4.170 -0.001 0.000 0.287 155 I C -0.237 175.861 176.117 -0.031 0.000 1.012 155 I CA -0.439 60.827 61.300 -0.056 0.000 1.195 155 I CB 1.265 39.236 38.000 -0.049 0.000 1.350 155 I HN -0.296 nan 8.210 nan 0.000 0.464 156 L N 6.754 127.968 121.223 -0.016 0.000 2.334 156 L HA 0.590 4.929 4.340 -0.001 0.000 0.275 156 L C -0.482 176.378 176.870 -0.017 0.000 1.036 156 L CA -0.840 53.986 54.840 -0.022 0.000 0.807 156 L CB 1.608 43.653 42.059 -0.024 0.000 1.231 156 L HN 0.427 nan 8.230 nan 0.000 0.438 157 L N 2.449 123.651 121.223 -0.036 0.000 2.341 157 L HA 0.374 4.714 4.340 -0.001 0.000 0.278 157 L C -0.214 176.622 176.870 -0.057 0.000 1.005 157 L CA -0.887 53.935 54.840 -0.030 0.000 0.818 157 L CB 1.759 43.797 42.059 -0.034 0.000 1.259 157 L HN 0.664 nan 8.230 nan 0.000 0.418 158 N N -0.043 118.642 118.700 -0.026 0.000 2.381 158 N HA 0.047 4.786 4.740 -0.001 0.000 0.254 158 N C 0.928 176.425 175.510 -0.022 0.000 1.264 158 N CA -0.009 53.017 53.050 -0.042 0.000 0.942 158 N CB 0.489 38.988 38.487 0.020 0.000 1.190 158 N HN 0.661 nan 8.380 nan 0.000 0.495 159 T N -3.283 111.266 114.554 -0.009 0.000 2.962 159 T HA -0.097 4.252 4.350 -0.001 0.000 0.270 159 T C 1.086 175.798 174.700 0.019 0.000 1.088 159 T CA 1.180 63.287 62.100 0.012 0.000 1.127 159 T CB -0.367 68.531 68.868 0.050 0.000 0.883 159 T HN 0.632 nan 8.240 nan 0.000 0.493 160 E N 0.794 121.025 120.200 0.051 0.000 2.511 160 E HA 0.319 4.669 4.350 -0.001 0.000 0.196 160 E C 1.495 178.035 176.600 -0.100 0.000 1.066 160 E CA 0.508 56.934 56.400 0.045 0.000 0.871 160 E CB -0.673 29.136 29.700 0.182 0.000 0.863 160 E HN 0.704 nan 8.360 nan 0.000 0.520 161 G N 0.745 109.487 108.800 -0.097 0.000 2.143 161 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.249 161 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.249 161 G C -0.190 174.566 174.900 -0.240 0.000 0.981 161 G CA 0.079 45.076 45.100 -0.171 0.000 0.665 161 G HN 0.391 nan 8.290 nan 0.000 0.528 162 H N 0.614 119.681 119.070 -0.005 0.000 2.580 162 H HA 0.578 5.133 4.556 -0.001 0.000 0.322 162 H C 0.710 176.046 175.328 0.012 0.000 1.082 162 H CA 0.425 56.479 56.048 0.010 0.000 1.383 162 H CB 1.491 31.254 29.762 0.001 0.000 1.450 162 H HN 0.522 nan 8.280 nan 0.000 0.505 163 A N 3.759 126.659 122.820 0.133 0.000 2.327 163 A HA 0.491 4.811 4.320 -0.001 0.000 0.283 163 A C -0.049 177.606 177.584 0.118 0.000 1.127 163 A CA -0.479 51.611 52.037 0.087 0.000 0.810 163 A CB 0.463 19.494 19.000 0.052 0.000 1.066 163 A HN 0.696 nan 8.150 nan 0.000 0.492 164 K N 1.239 121.686 120.400 0.078 0.000 2.464 164 K HA 0.525 4.844 4.320 -0.001 0.000 0.253 164 K C -1.190 175.458 176.600 0.081 0.000 0.933 164 K CA -0.312 56.031 56.287 0.094 0.000 0.801 164 K CB 2.108 34.649 32.500 0.069 0.000 1.271 164 K HN 0.643 nan 8.250 nan 0.000 0.430 165 L N 2.458 123.754 121.223 0.122 0.000 2.416 165 L HA 0.535 4.874 4.340 -0.001 0.000 0.272 165 L C 0.147 177.141 176.870 0.206 0.000 1.161 165 L CA -0.163 54.739 54.840 0.103 0.000 0.845 165 L CB 0.842 42.988 42.059 0.145 0.000 1.119 165 L HN 0.739 nan 8.230 nan 0.000 0.464 166 A N 1.978 124.850 122.820 0.087 0.000 2.486 166 A HA 0.597 4.917 4.320 -0.001 0.000 0.289 166 A C -0.636 176.924 177.584 -0.039 0.000 1.176 166 A CA -0.400 51.714 52.037 0.127 0.000 0.757 166 A CB 1.347 20.395 19.000 0.079 0.000 1.337 166 A HN 0.727 nan 8.150 nan 0.000 0.423 167 D N -1.343 119.062 120.400 0.008 0.000 3.515 167 D HA -0.139 4.501 4.640 -0.001 0.000 0.247 167 D C -0.751 175.317 176.300 -0.386 0.000 1.084 167 D CA 0.638 54.585 54.000 -0.087 0.000 1.030 167 D CB -1.290 39.468 40.800 -0.070 0.000 0.946 167 D HN 0.441 nan 8.370 nan 0.000 0.420 168 F N 0.101 119.966 119.950 -0.142 0.000 2.663 168 F HA 0.316 4.843 4.527 -0.000 0.000 0.299 168 F C 2.303 178.006 175.800 -0.163 0.000 1.143 168 F CA 0.199 58.057 58.000 -0.236 0.000 1.387 168 F CB 0.452 39.360 39.000 -0.154 0.000 1.019 168 F HN 0.357 nan 8.300 nan 0.000 0.523 169 G N 0.348 109.118 108.800 -0.050 0.000 2.462 169 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.220 169 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.220 169 G C 1.379 176.258 174.900 -0.035 0.000 1.121 169 G CA 1.588 46.671 45.100 -0.029 0.000 0.758 169 G HN 0.388 nan 8.290 nan 0.000 0.559 170 V N -3.334 116.537 119.914 -0.071 0.000 3.253 170 V HA 0.761 4.881 4.120 -0.001 0.000 0.320 170 V C 0.994 177.075 176.094 -0.021 0.000 1.442 170 V CA -0.362 61.916 62.300 -0.036 0.000 1.097 170 V CB -0.313 31.494 31.823 -0.027 0.000 1.008 170 V HN 0.394 nan 8.190 nan 0.000 0.463 171 A N 0.853 123.651 122.820 -0.037 0.000 2.520 171 A HA 0.642 4.962 4.320 -0.001 0.000 0.235 171 A C 0.720 178.338 177.584 0.056 0.000 1.065 171 A CA 0.805 52.855 52.037 0.021 0.000 0.764 171 A CB -0.112 18.959 19.000 0.119 0.000 1.002 171 A HN 1.090 nan 8.150 nan 0.000 0.502 172 G N -0.350 108.498 108.800 0.080 0.000 2.473 172 G HA2 0.536 4.496 3.960 -0.001 0.000 0.321 172 G HA3 0.536 4.496 3.960 -0.001 0.000 0.321 172 G C -0.925 173.997 174.900 0.036 0.000 1.200 172 G CA -0.442 44.688 45.100 0.049 0.000 0.963 172 G HN 0.824 nan 8.290 nan 0.000 0.483 173 Q N 0.412 120.211 119.800 -0.002 0.000 2.325 173 Q HA 0.563 4.903 4.340 -0.001 0.000 0.270 173 Q C -0.772 175.200 176.000 -0.048 0.000 1.020 173 Q CA -0.497 55.295 55.803 -0.019 0.000 0.785 173 Q CB 1.367 30.091 28.738 -0.024 0.000 1.259 173 Q HN 0.461 nan 8.270 nan 0.000 0.452 174 L N 2.511 123.699 121.223 -0.057 0.000 2.421 174 L HA 0.762 5.101 4.340 -0.001 0.000 0.263 174 L C 0.403 177.229 176.870 -0.073 0.000 1.122 174 L CA -0.587 54.208 54.840 -0.076 0.000 0.804 174 L CB 1.403 43.413 42.059 -0.082 0.000 1.150 174 L HN 0.865 nan 8.230 nan 0.000 0.457 175 T N -3.502 111.008 114.554 -0.072 0.000 2.787 175 T HA 0.351 4.700 4.350 -0.001 0.000 0.297 175 T C -0.602 174.061 174.700 -0.061 0.000 1.221 175 T CA -1.045 61.016 62.100 -0.066 0.000 1.006 175 T CB 1.577 70.412 68.868 -0.056 0.000 1.328 175 T HN 0.344 nan 8.240 nan 0.000 0.509 179 A N 1.708 124.481 122.820 -0.078 0.000 2.167 179 A HA 0.259 4.579 4.320 -0.001 0.000 0.214 179 A C 0.660 178.182 177.584 -0.103 0.000 1.151 179 A CA 0.887 52.877 52.037 -0.078 0.000 0.735 179 A CB 0.154 19.117 19.000 -0.061 0.000 0.802 179 A HN 0.500 nan 8.150 nan 0.000 0.467 180 K N -0.184 120.137 120.400 -0.132 0.000 2.443 180 K HA 0.567 4.887 4.320 -0.001 0.000 0.251 180 K C -0.941 175.489 176.600 -0.283 0.000 0.972 180 K CA -1.010 55.153 56.287 -0.207 0.000 0.833 180 K CB 1.605 33.998 32.500 -0.178 0.000 1.317 180 K HN 0.018 nan 8.250 nan 0.000 0.441 181 R N 0.352 120.544 120.500 -0.514 0.000 2.758 181 R HA 0.494 4.834 4.340 -0.001 0.000 0.265 181 R C 0.338 176.247 176.300 -0.651 0.000 1.016 181 R CA -0.604 55.164 56.100 -0.553 0.000 1.040 181 R CB 0.381 30.321 30.300 -0.600 0.000 1.152 181 R HN 0.949 nan 8.270 nan 0.000 0.503 185 I N 2.858 123.439 120.570 0.018 0.000 2.984 185 I HA 0.944 5.113 4.170 -0.001 0.000 0.303 185 I C 0.136 176.253 176.117 -0.000 0.000 1.381 185 I CA 0.794 62.103 61.300 0.015 0.000 0.988 185 I CB 2.462 40.484 38.000 0.037 0.000 1.307 185 I HN 1.073 nan 8.210 nan 0.000 0.460 186 G N 2.320 111.124 108.800 0.005 0.000 2.293 186 G HA2 0.111 4.071 3.960 -0.001 0.000 0.282 186 G HA3 0.111 4.071 3.960 -0.001 0.000 0.282 186 G C -1.265 173.649 174.900 0.024 0.000 1.299 186 G CA -0.401 44.709 45.100 0.017 0.000 1.018 186 G HN 0.591 nan 8.290 nan 0.000 0.478 187 T N 2.891 117.488 114.554 0.071 0.000 2.772 187 T HA 0.554 4.903 4.350 -0.001 0.000 0.288 187 T C -1.309 173.517 174.700 0.210 0.000 0.994 187 T CA -0.678 61.489 62.100 0.112 0.000 0.951 187 T CB 2.004 70.921 68.868 0.083 0.000 0.933 187 T HN 0.272 nan 8.240 nan 0.000 0.447 188 P HA -0.220 nan 4.420 nan 0.000 0.221 188 P C 1.130 178.455 177.300 0.042 0.000 1.160 188 P CA 1.723 64.779 63.100 -0.074 0.000 0.933 188 P CB -0.079 31.439 31.700 -0.303 0.000 0.793 189 F N -3.420 116.627 119.950 0.162 0.000 2.333 189 F HA -0.113 4.414 4.527 -0.001 0.000 0.300 189 F C 2.133 177.858 175.800 -0.125 0.000 1.083 189 F CA 0.215 58.157 58.000 -0.096 0.000 1.395 189 F CB -0.598 38.077 39.000 -0.542 0.000 1.056 189 F HN 0.074 nan 8.300 nan 0.000 0.529 190 W N -0.342 121.103 121.300 0.241 0.000 3.278 190 W HA 0.246 4.906 4.660 -0.001 0.000 0.308 190 W C 0.355 177.023 176.519 0.247 0.000 1.253 190 W CA -0.164 57.310 57.345 0.215 0.000 1.759 190 W CB -0.215 29.323 29.460 0.130 0.000 1.093 190 W HN -0.070 nan 8.180 nan 0.000 0.648 191 M N 0.688 120.485 119.600 0.328 0.000 2.217 191 M HA 0.306 4.785 4.480 -0.001 0.000 0.354 191 M C 0.699 176.922 176.300 -0.128 0.000 1.225 191 M CA -0.084 55.277 55.300 0.101 0.000 1.137 191 M CB 0.961 33.565 32.600 0.007 0.000 1.576 191 M HN -0.249 nan 8.290 nan 0.000 0.461 192 A N 4.923 127.524 122.820 -0.365 0.000 2.425 192 A HA 0.324 4.644 4.320 -0.001 0.000 0.242 192 A C -1.712 175.412 177.584 -0.767 0.000 1.077 192 A CA -1.292 50.197 52.037 -0.913 0.000 0.781 192 A CB -0.387 18.317 19.000 -0.493 0.000 1.020 192 A HN 0.632 nan 8.150 nan 0.000 0.494 193 P HA -0.186 nan 4.420 nan 0.000 0.218 193 P C 1.116 178.201 177.300 -0.358 0.000 1.148 193 P CA 1.628 64.393 63.100 -0.558 0.000 0.822 193 P CB 0.092 31.460 31.700 -0.553 0.000 0.784 194 E N -0.178 119.820 120.200 -0.338 0.000 2.371 194 E HA -0.031 4.319 4.350 -0.001 0.000 0.194 194 E C 1.663 178.150 176.600 -0.190 0.000 1.012 194 E CA 0.716 57.002 56.400 -0.190 0.000 0.860 194 E CB -1.013 28.626 29.700 -0.101 0.000 0.811 194 E HN 0.088 nan 8.360 nan 0.000 0.502 195 V N 1.427 121.101 119.914 -0.401 0.000 2.488 195 V HA -0.134 3.985 4.120 -0.001 0.000 0.246 195 V C 2.409 178.368 176.094 -0.225 0.000 1.046 195 V CA 1.091 63.066 62.300 -0.541 0.000 1.053 195 V CB -0.362 31.025 31.823 -0.727 0.000 0.679 195 V HN 0.175 nan 8.190 nan 0.000 0.458 196 I N -0.875 119.571 120.570 -0.206 0.000 2.286 196 I HA -0.123 4.046 4.170 -0.001 0.000 0.245 196 I C 1.441 177.501 176.117 -0.094 0.000 1.104 196 I CA 0.838 62.059 61.300 -0.131 0.000 1.397 196 I CB -0.137 37.778 38.000 -0.141 0.000 1.072 196 I HN 0.358 nan 8.210 nan 0.000 0.417 197 Q N 0.555 120.291 119.800 -0.106 0.000 2.443 197 Q HA 0.105 4.445 4.340 -0.001 0.000 0.232 197 Q C 1.214 177.196 176.000 -0.029 0.000 1.026 197 Q CA 0.484 56.242 55.803 -0.075 0.000 0.924 197 Q CB 0.388 29.073 28.738 -0.088 0.000 1.256 197 Q HN 0.369 nan 8.270 nan 0.000 0.519 198 E N 1.380 121.569 120.200 -0.020 0.000 2.489 198 E HA 0.062 4.411 4.350 -0.001 0.000 0.193 198 E C 0.809 177.418 176.600 0.016 0.000 1.057 198 E CA 0.221 56.623 56.400 0.003 0.000 0.866 198 E CB -0.621 29.076 29.700 -0.006 0.000 0.916 198 E HN 0.568 nan 8.360 nan 0.000 0.500 199 I N -2.245 118.332 120.570 0.011 0.000 2.836 199 I HA 0.519 4.689 4.170 -0.001 0.000 0.285 199 I C 1.046 177.197 176.117 0.057 0.000 1.174 199 I CA -0.587 60.723 61.300 0.016 0.000 1.405 199 I CB 0.643 38.643 38.000 0.001 0.000 1.385 199 I HN 0.053 nan 8.210 nan 0.000 0.594 200 G N 3.553 112.359 108.800 0.011 0.000 2.636 200 G HA2 0.355 4.315 3.960 -0.001 0.000 0.246 200 G HA3 0.355 4.315 3.960 -0.001 0.000 0.246 200 G C -0.945 173.977 174.900 0.037 0.000 1.216 200 G CA -0.308 44.767 45.100 -0.042 0.000 0.854 200 G HN 0.907 nan 8.290 nan 0.000 0.572 201 Y N -0.929 119.343 120.300 -0.047 0.000 2.655 201 Y HA 0.709 5.258 4.550 -0.000 0.000 0.336 201 Y C -0.354 175.515 175.900 -0.051 0.000 1.154 201 Y CA -1.479 56.590 58.100 -0.052 0.000 1.055 201 Y CB 1.251 39.675 38.460 -0.059 0.000 1.295 201 Y HN 0.699 nan 8.280 nan 0.000 0.465 202 N N -1.502 117.277 118.700 0.132 0.000 3.455 202 N HA 0.245 4.985 4.740 -0.001 0.000 0.358 202 N C 0.043 175.583 175.510 0.049 0.000 1.580 202 N CA -0.361 52.701 53.050 0.020 0.000 0.692 202 N CB 0.253 38.718 38.487 -0.037 0.000 1.978 202 N HN 0.789 nan 8.380 nan 0.000 0.651 203 C N -0.059 119.174 119.300 -0.113 0.000 2.413 203 C HA -0.072 4.387 4.460 -0.001 0.000 0.277 203 C C 2.589 177.386 174.990 -0.323 0.000 1.265 203 C CA 1.182 59.969 59.018 -0.386 0.000 1.752 203 C CB -1.430 25.883 27.740 -0.711 0.000 1.998 203 C HN 0.593 nan 8.230 nan 0.000 0.489 204 V N 0.359 120.205 119.914 -0.113 0.000 3.186 204 V HA -0.009 4.111 4.120 -0.001 0.000 0.270 204 V C 2.315 178.452 176.094 0.071 0.000 1.149 204 V CA 1.756 64.063 62.300 0.012 0.000 1.160 204 V CB -1.438 30.412 31.823 0.044 0.000 0.758 204 V HN 0.424 nan 8.190 nan 0.000 0.516 205 A N 0.842 123.695 122.820 0.055 0.000 1.917 205 A HA -0.268 4.052 4.320 -0.001 0.000 0.219 205 A C 1.929 179.587 177.584 0.123 0.000 1.182 205 A CA 2.217 54.277 52.037 0.039 0.000 0.633 205 A CB -0.844 18.119 19.000 -0.061 0.000 0.819 205 A HN 0.564 nan 8.150 nan 0.000 0.448 206 D N -0.098 120.394 120.400 0.153 0.000 2.182 206 D HA -0.129 4.510 4.640 -0.001 0.000 0.201 206 D C 1.780 178.208 176.300 0.214 0.000 0.986 206 D CA 0.868 55.000 54.000 0.221 0.000 0.847 206 D CB -0.207 40.815 40.800 0.369 0.000 0.942 206 D HN 0.373 nan 8.370 nan 0.000 0.467 207 I N 0.115 120.810 120.570 0.208 0.000 2.315 207 I HA -0.203 3.967 4.170 -0.001 0.000 0.248 207 I C 2.363 178.546 176.117 0.110 0.000 1.117 207 I CA 0.614 62.000 61.300 0.143 0.000 1.404 207 I CB -1.086 36.984 38.000 0.117 0.000 1.071 207 I HN 0.279 nan 8.210 nan 0.000 0.419 208 W N 2.239 123.527 121.300 -0.020 0.000 2.333 208 W HA -0.244 4.416 4.660 -0.001 0.000 0.316 208 W C 2.543 179.060 176.519 -0.004 0.000 1.215 208 W CA 1.954 59.273 57.345 -0.042 0.000 1.278 208 W CB -0.433 29.002 29.460 -0.041 0.000 1.154 208 W HN 0.089 nan 8.180 nan 0.000 0.486 209 S N 1.343 117.246 115.700 0.339 0.000 2.383 209 S HA -0.249 4.221 4.470 -0.001 0.000 0.229 209 S C 1.736 176.441 174.600 0.176 0.000 1.030 209 S CA 1.594 59.978 58.200 0.306 0.000 1.002 209 S CB -0.814 62.551 63.200 0.275 0.000 0.829 209 S HN 0.289 nan 8.310 nan 0.000 0.467 210 L N 1.855 123.137 121.223 0.098 0.000 2.012 210 L HA -0.035 4.305 4.340 -0.001 0.000 0.210 210 L C 2.313 179.190 176.870 0.011 0.000 1.073 210 L CA 1.975 56.858 54.840 0.072 0.000 0.748 210 L CB -1.173 40.935 42.059 0.083 0.000 0.891 210 L HN 0.320 nan 8.230 nan 0.000 0.431 211 G N -0.251 108.453 108.800 -0.159 0.000 2.418 211 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.217 211 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.217 211 G C 1.505 176.201 174.900 -0.339 0.000 1.158 211 G CA 0.912 45.820 45.100 -0.320 0.000 0.771 211 G HN 0.358 nan 8.290 nan 0.000 0.545 212 I N 1.504 121.875 120.570 -0.332 0.000 2.226 212 I HA -0.123 4.046 4.170 -0.001 0.000 0.245 212 I C 2.867 178.933 176.117 -0.084 0.000 1.100 212 I CA 1.473 62.592 61.300 -0.302 0.000 1.374 212 I CB -1.584 36.262 38.000 -0.258 0.000 1.057 212 I HN 0.103 nan 8.210 nan 0.000 0.413 213 T N 1.415 116.054 114.554 0.142 0.000 2.788 213 T HA -0.113 4.236 4.350 -0.001 0.000 0.268 213 T C 2.077 176.856 174.700 0.132 0.000 1.044 213 T CA 1.502 63.744 62.100 0.236 0.000 1.139 213 T CB -0.256 68.733 68.868 0.202 0.000 0.867 213 T HN 0.464 nan 8.240 nan 0.000 0.454 214 A N 1.285 124.163 122.820 0.098 0.000 1.883 214 A HA -0.060 4.259 4.320 -0.001 0.000 0.217 214 A C 2.265 179.906 177.584 0.095 0.000 1.186 214 A CA 1.338 53.478 52.037 0.173 0.000 0.624 214 A CB -0.806 18.360 19.000 0.275 0.000 0.822 214 A HN 0.539 nan 8.150 nan 0.000 0.444 215 I N -0.635 119.839 120.570 -0.159 0.000 2.208 215 I HA -0.282 3.887 4.170 -0.001 0.000 0.245 215 I C 2.583 178.660 176.117 -0.066 0.000 1.097 215 I CA 1.845 63.001 61.300 -0.239 0.000 1.363 215 I CB -0.427 37.274 38.000 -0.499 0.000 1.051 215 I HN 0.528 nan 8.210 nan 0.000 0.413 216 E N 1.125 121.311 120.200 -0.023 0.000 2.118 216 E HA -0.254 4.096 4.350 -0.001 0.000 0.195 216 E C 2.332 178.990 176.600 0.097 0.000 0.992 216 E CA 1.460 57.898 56.400 0.063 0.000 0.804 216 E CB -0.015 29.808 29.700 0.206 0.000 0.741 216 E HN 0.466 nan 8.360 nan 0.000 0.458 217 M N -0.236 119.430 119.600 0.110 0.000 2.254 217 M HA -0.048 4.431 4.480 -0.001 0.000 0.265 217 M C 2.380 178.747 176.300 0.112 0.000 1.066 217 M CA 1.215 56.580 55.300 0.108 0.000 1.123 217 M CB 0.031 32.694 32.600 0.106 0.000 1.388 217 M HN 0.143 nan 8.290 nan 0.000 0.425 218 A N 0.264 123.150 122.820 0.109 0.000 1.930 218 A HA -0.083 4.237 4.320 -0.001 0.000 0.215 218 A C 1.786 179.471 177.584 0.168 0.000 1.176 218 A CA 1.343 53.415 52.037 0.057 0.000 0.632 218 A CB -0.237 18.589 19.000 -0.291 0.000 0.819 218 A HN 0.513 nan 8.150 nan 0.000 0.445 219 E N -2.502 117.774 120.200 0.127 0.000 2.539 219 E HA 0.304 4.653 4.350 -0.001 0.000 0.215 219 E C 1.078 177.736 176.600 0.096 0.000 0.965 219 E CA 0.298 56.787 56.400 0.147 0.000 1.019 219 E CB 0.543 30.313 29.700 0.116 0.000 1.059 219 E HN 0.650 nan 8.360 nan 0.000 0.496 220 G N 2.545 111.396 108.800 0.085 0.000 2.253 220 G HA2 -0.318 3.642 3.960 -0.001 0.000 0.251 220 G HA3 -0.318 3.642 3.960 -0.001 0.000 0.251 220 G C 0.249 175.185 174.900 0.060 0.000 0.998 220 G CA 0.882 46.026 45.100 0.074 0.000 0.621 220 G HN 0.288 nan 8.290 nan 0.000 0.524 221 K N -0.328 120.084 120.400 0.020 0.000 2.551 221 K HA 0.639 4.959 4.320 -0.001 0.000 0.269 221 K C -3.413 173.100 176.600 -0.145 0.000 0.949 221 K CA -1.926 54.344 56.287 -0.028 0.000 0.849 221 K CB 2.929 35.394 32.500 -0.059 0.000 1.411 221 K HN 0.050 nan 8.250 nan 0.000 0.432 222 P HA 0.204 nan 4.420 nan 0.000 0.272 222 P C -2.537 174.457 177.300 -0.510 0.000 1.240 222 P CA -1.297 61.514 63.100 -0.482 0.000 0.791 222 P CB -0.544 30.621 31.700 -0.891 0.000 0.978 223 P HA -0.040 nan 4.420 nan 0.000 0.267 223 P C -0.439 176.431 177.300 -0.716 0.000 1.200 223 P CA 0.673 63.378 63.100 -0.658 0.000 0.772 223 P CB -0.343 30.860 31.700 -0.829 0.000 0.855 224 Y N -0.709 119.382 120.300 -0.349 0.000 4.907 224 Y HA -0.279 4.270 4.550 -0.001 0.000 0.246 224 Y C 1.839 177.261 175.900 -0.796 0.000 0.968 224 Y CA 0.389 58.249 58.100 -0.401 0.000 1.961 224 Y CB -3.044 35.284 38.460 -0.220 0.000 1.487 224 Y HN 0.453 nan 8.280 nan 0.000 0.575 225 A N 0.075 122.445 122.820 -0.751 0.000 2.024 225 A HA -0.181 4.138 4.320 -0.001 0.000 0.220 225 A C 1.844 179.175 177.584 -0.421 0.000 1.164 225 A CA 2.042 53.528 52.037 -0.918 0.000 0.643 225 A CB -0.307 18.399 19.000 -0.489 0.000 0.806 225 A HN 0.507 nan 8.150 nan 0.000 0.451 226 D N -0.505 119.767 120.400 -0.215 0.000 2.339 226 D HA 0.165 4.805 4.640 -0.001 0.000 0.217 226 D C 0.952 177.259 176.300 0.012 0.000 1.050 226 D CA 0.163 54.125 54.000 -0.063 0.000 0.856 226 D CB -0.114 40.665 40.800 -0.035 0.000 0.922 226 D HN 0.745 nan 8.370 nan 0.000 0.518 227 I N -1.644 118.948 120.570 0.037 0.000 3.062 227 I HA 0.373 4.543 4.170 -0.001 0.000 0.318 227 I C -0.050 176.218 176.117 0.252 0.000 1.026 227 I CA -0.857 60.531 61.300 0.147 0.000 1.096 227 I CB 0.795 38.862 38.000 0.111 0.000 1.348 227 I HN -0.318 nan 8.210 nan 0.000 0.543 228 H N 2.793 121.941 119.070 0.130 0.000 2.964 228 H HA 0.145 4.701 4.556 -0.001 0.000 0.328 228 H C -1.838 173.596 175.328 0.177 0.000 1.030 228 H CA -0.987 55.140 56.048 0.133 0.000 1.445 228 H CB 0.378 30.170 29.762 0.050 0.000 1.449 228 H HN 0.402 nan 8.280 nan 0.000 0.581 229 P HA -0.236 nan 4.420 nan 0.000 0.216 229 P C 1.352 178.660 177.300 0.014 0.000 1.150 229 P CA 1.377 64.425 63.100 -0.087 0.000 0.843 229 P CB 0.244 31.782 31.700 -0.270 0.000 0.787 230 M N -1.754 117.887 119.600 0.069 0.000 2.319 230 M HA -0.069 4.411 4.480 -0.001 0.000 0.265 230 M C 2.210 178.552 176.300 0.070 0.000 1.068 230 M CA 1.339 56.674 55.300 0.057 0.000 1.118 230 M CB -1.285 31.345 32.600 0.050 0.000 1.395 230 M HN -0.067 nan 8.290 nan 0.000 0.435 231 R N 0.316 120.863 120.500 0.078 0.000 2.066 231 R HA -0.062 4.278 4.340 -0.001 0.000 0.232 231 R C 2.179 178.495 176.300 0.027 0.000 1.131 231 R CA 1.571 57.687 56.100 0.027 0.000 0.955 231 R CB -0.161 30.137 30.300 -0.002 0.000 0.851 231 R HN 0.280 nan 8.270 nan 0.000 0.432 232 A N 1.061 123.908 122.820 0.045 0.000 1.908 232 A HA -0.183 4.136 4.320 -0.001 0.000 0.218 232 A C 2.171 179.768 177.584 0.022 0.000 1.181 232 A CA 1.511 53.527 52.037 -0.035 0.000 0.627 232 A CB -0.591 18.611 19.000 0.337 0.000 0.818 232 A HN 0.419 nan 8.150 nan 0.000 0.445 233 I N -1.824 118.783 120.570 0.061 0.000 2.264 233 I HA -0.246 3.923 4.170 -0.001 0.000 0.248 233 I C 2.281 178.429 176.117 0.051 0.000 1.111 233 I CA 1.552 62.878 61.300 0.043 0.000 1.382 233 I CB -0.178 37.836 38.000 0.022 0.000 1.060 233 I HN 0.516 nan 8.210 nan 0.000 0.418 234 F N 0.985 120.895 119.950 -0.066 0.000 2.186 234 F HA -0.198 4.328 4.527 -0.001 0.000 0.299 234 F C 2.275 178.026 175.800 -0.081 0.000 1.090 234 F CA 1.614 59.573 58.000 -0.068 0.000 1.307 234 F CB -0.162 38.800 39.000 -0.064 0.000 1.019 234 F HN -0.070 nan 8.300 nan 0.000 0.489 235 M N -0.390 119.275 119.600 0.108 0.000 2.349 235 M HA -0.063 4.417 4.480 -0.001 0.000 0.266 235 M C 2.115 178.388 176.300 -0.045 0.000 1.076 235 M CA 1.165 56.456 55.300 -0.016 0.000 1.126 235 M CB -0.377 32.128 32.600 -0.158 0.000 1.392 235 M HN 0.159 nan 8.290 nan 0.000 0.440 236 I N 0.582 121.146 120.570 -0.010 0.000 2.163 236 I HA -0.224 3.946 4.170 -0.001 0.000 0.243 236 I C -0.599 175.478 176.117 -0.066 0.000 1.085 236 I CA 1.557 62.894 61.300 0.061 0.000 1.347 236 I CB -1.600 36.448 38.000 0.080 0.000 1.044 236 I HN 0.165 nan 8.210 nan 0.000 0.408 237 P HA -0.089 nan 4.420 nan 0.000 0.223 237 P C 1.367 178.580 177.300 -0.145 0.000 1.151 237 P CA 1.467 64.458 63.100 -0.182 0.000 0.787 237 P CB -0.136 31.441 31.700 -0.205 0.000 0.788 238 T N -6.227 108.236 114.554 -0.151 0.000 3.023 238 T HA 0.152 4.501 4.350 -0.001 0.000 0.249 238 T C 0.962 175.637 174.700 -0.042 0.000 1.050 238 T CA -0.069 61.956 62.100 -0.125 0.000 1.088 238 T CB -0.571 68.177 68.868 -0.199 0.000 0.946 238 T HN -0.105 nan 8.240 nan 0.000 0.480 239 N N 2.935 121.639 118.700 0.007 0.000 2.483 239 N HA 0.433 5.172 4.740 -0.001 0.000 0.269 239 N C -2.733 172.825 175.510 0.080 0.000 1.209 239 N CA -1.807 51.283 53.050 0.067 0.000 0.969 239 N CB 0.363 38.935 38.487 0.142 0.000 1.173 239 N HN 0.162 nan 8.380 nan 0.000 0.475 240 P HA 0.199 nan 4.420 nan 0.000 0.270 240 P C -2.441 174.913 177.300 0.091 0.000 1.223 240 P CA -0.777 62.360 63.100 0.063 0.000 0.785 240 P CB -0.416 31.303 31.700 0.032 0.000 0.923 241 P HA 0.091 nan 4.420 nan 0.000 0.265 241 P C -2.128 175.109 177.300 -0.104 0.000 1.193 241 P CA -0.585 62.536 63.100 0.036 0.000 0.765 241 P CB -1.069 30.600 31.700 -0.053 0.000 0.823 242 P HA 0.127 nan 4.420 nan 0.000 0.274 242 P C -0.382 176.684 177.300 -0.390 0.000 1.231 242 P CA 0.007 62.922 63.100 -0.307 0.000 0.790 242 P CB 0.613 32.045 31.700 -0.447 0.000 0.951 243 T N -1.938 112.404 114.554 -0.352 0.000 2.724 243 T HA 0.571 4.921 4.350 -0.001 0.000 0.274 243 T C 0.163 174.606 174.700 -0.429 0.000 0.984 243 T CA -0.678 61.180 62.100 -0.403 0.000 1.024 243 T CB 0.163 68.914 68.868 -0.195 0.000 1.320 243 T HN 0.054 nan 8.240 nan 0.000 0.555 244 F N 1.025 120.830 119.950 -0.242 0.000 2.496 244 F HA 0.388 4.914 4.527 -0.001 0.000 0.344 244 F C 2.214 177.972 175.800 -0.070 0.000 1.155 244 F CA -0.567 57.320 58.000 -0.189 0.000 1.302 244 F CB 0.398 39.319 39.000 -0.131 0.000 1.159 244 F HN 0.530 nan 8.300 nan 0.000 0.595 245 R N 0.625 121.233 120.500 0.180 0.000 2.096 245 R HA -0.068 4.272 4.340 -0.001 0.000 0.235 245 R C -0.053 176.333 176.300 0.143 0.000 1.127 245 R CA 1.325 57.492 56.100 0.111 0.000 0.968 245 R CB -0.058 30.294 30.300 0.086 0.000 0.861 245 R HN 0.467 nan 8.270 nan 0.000 0.440 246 K N -0.254 120.290 120.400 0.240 0.000 2.687 246 K HA 0.206 4.526 4.320 -0.001 0.000 0.197 246 K C -2.391 174.313 176.600 0.174 0.000 1.049 246 K CA -1.482 54.892 56.287 0.145 0.000 1.030 246 K CB 2.000 34.532 32.500 0.054 0.000 1.261 246 K HN -0.147 nan 8.250 nan 0.000 0.565 247 P HA -0.282 nan 4.420 nan 0.000 0.216 247 P C 1.196 178.547 177.300 0.086 0.000 1.150 247 P CA 1.295 64.523 63.100 0.213 0.000 0.843 247 P CB 0.272 32.053 31.700 0.135 0.000 0.787 248 E N 0.154 120.344 120.200 -0.017 0.000 2.338 248 E HA -0.124 4.226 4.350 -0.001 0.000 0.197 248 E C 1.664 178.128 176.600 -0.228 0.000 1.007 248 E CA 0.880 57.229 56.400 -0.086 0.000 0.849 248 E CB -1.178 28.480 29.700 -0.070 0.000 0.774 248 E HN 0.316 nan 8.360 nan 0.000 0.506 249 L N -0.625 120.323 121.223 -0.459 0.000 2.478 249 L HA 0.079 4.418 4.340 -0.001 0.000 0.223 249 L C 0.417 176.670 176.870 -1.028 0.000 1.140 249 L CA 0.345 54.664 54.840 -0.868 0.000 0.842 249 L CB -0.181 41.119 42.059 -1.265 0.000 0.953 249 L HN 0.057 nan 8.230 nan 0.000 0.452 250 W N -0.724 120.463 121.300 -0.188 0.000 2.736 250 W HA 0.373 5.033 4.660 -0.000 0.000 0.335 250 W C 0.645 177.131 176.519 -0.054 0.000 1.059 250 W CA -0.898 56.332 57.345 -0.191 0.000 1.226 250 W CB 1.143 30.239 29.460 -0.607 0.000 1.416 250 W HN -0.198 nan 8.180 nan 0.000 0.505 251 S N 0.682 116.563 115.700 0.302 0.000 2.569 251 S HA -0.056 4.414 4.470 -0.001 0.000 0.274 251 S C 0.764 175.497 174.600 0.223 0.000 1.353 251 S CA 0.070 58.404 58.200 0.224 0.000 1.023 251 S CB 0.896 64.244 63.200 0.246 0.000 0.876 251 S HN 0.541 nan 8.310 nan 0.000 0.540 252 D N 1.699 122.201 120.400 0.169 0.000 2.123 252 D HA -0.121 4.518 4.640 -0.001 0.000 0.196 252 D C 1.625 178.050 176.300 0.209 0.000 0.992 252 D CA 1.316 55.410 54.000 0.158 0.000 0.833 252 D CB -0.512 40.361 40.800 0.122 0.000 0.954 252 D HN 0.574 nan 8.370 nan 0.000 0.455 253 N N 0.197 119.056 118.700 0.264 0.000 2.084 253 N HA -0.128 4.612 4.740 -0.001 0.000 0.190 253 N C 1.706 177.440 175.510 0.374 0.000 1.030 253 N CA 0.434 53.716 53.050 0.386 0.000 0.849 253 N CB -0.664 38.087 38.487 0.441 0.000 1.012 253 N HN 0.282 nan 8.380 nan 0.000 0.423 254 F N 1.462 121.377 119.950 -0.057 0.000 2.102 254 F HA -0.221 4.305 4.527 -0.001 0.000 0.298 254 F C 2.119 177.827 175.800 -0.153 0.000 1.105 254 F CA 1.040 58.680 58.000 -0.601 0.000 1.239 254 F CB -0.072 38.624 39.000 -0.505 0.000 0.991 254 F HN 0.009 nan 8.300 nan 0.000 0.474 255 T N -0.514 114.082 114.554 0.070 0.000 2.720 255 T HA -0.274 4.076 4.350 -0.001 0.000 0.268 255 T C 1.255 175.951 174.700 -0.005 0.000 1.037 255 T CA 1.895 64.034 62.100 0.065 0.000 1.144 255 T CB -0.491 68.458 68.868 0.135 0.000 0.864 255 T HN 0.370 nan 8.240 nan 0.000 0.444 256 D N -0.105 120.348 120.400 0.088 0.000 2.183 256 D HA -0.043 4.597 4.640 -0.001 0.000 0.203 256 D C 1.707 177.997 176.300 -0.017 0.000 0.969 256 D CA 0.451 54.515 54.000 0.107 0.000 0.842 256 D CB -0.207 40.758 40.800 0.275 0.000 0.957 256 D HN 0.328 nan 8.370 nan 0.000 0.484 257 F N 0.492 120.260 119.950 -0.303 0.000 2.075 257 F HA -0.191 4.336 4.527 -0.001 0.000 0.297 257 F C 2.069 177.646 175.800 -0.373 0.000 1.113 257 F CA 1.274 58.919 58.000 -0.592 0.000 1.218 257 F CB -0.528 38.193 39.000 -0.466 0.000 0.984 257 F HN -0.124 nan 8.300 nan 0.000 0.472 258 V N 1.097 120.808 119.914 -0.338 0.000 2.282 258 V HA -0.376 3.744 4.120 -0.001 0.000 0.249 258 V C 2.517 178.310 176.094 -0.501 0.000 1.057 258 V CA 2.435 64.421 62.300 -0.524 0.000 1.032 258 V CB -0.950 30.429 31.823 -0.740 0.000 0.645 258 V HN 0.386 nan 8.190 nan 0.000 0.447 259 K N -0.484 119.700 120.400 -0.360 0.000 2.103 259 K HA -0.243 4.077 4.320 -0.001 0.000 0.207 259 K C 2.276 178.729 176.600 -0.244 0.000 1.048 259 K CA 1.503 57.630 56.287 -0.267 0.000 0.930 259 K CB -0.082 32.328 32.500 -0.150 0.000 0.716 259 K HN 0.401 nan 8.250 nan 0.000 0.444 260 Q N 0.258 119.899 119.800 -0.265 0.000 2.119 260 Q HA -0.128 4.212 4.340 -0.001 0.000 0.201 260 Q C 2.356 178.190 176.000 -0.277 0.000 0.972 260 Q CA 1.247 56.917 55.803 -0.223 0.000 0.847 260 Q CB -0.718 27.900 28.738 -0.200 0.000 0.903 260 Q HN 0.428 nan 8.270 nan 0.000 0.433 261 C N 0.226 119.251 119.300 -0.459 0.000 2.440 261 C HA -0.026 4.434 4.460 -0.001 0.000 0.278 261 C C 1.846 176.653 174.990 -0.304 0.000 1.295 261 C CA 0.162 58.940 59.018 -0.401 0.000 1.738 261 C CB -0.777 26.636 27.740 -0.545 0.000 1.987 261 C HN 0.339 nan 8.230 nan 0.000 0.492 262 L N 1.280 122.246 121.223 -0.429 0.000 2.990 262 L HA 0.248 4.588 4.340 -0.001 0.000 0.231 262 L C -0.313 176.489 176.870 -0.113 0.000 1.341 262 L CA -0.053 54.444 54.840 -0.573 0.000 1.208 262 L CB -0.437 41.083 42.059 -0.899 0.000 1.571 262 L HN 0.057 nan 8.230 nan 0.000 0.453 263 V N 1.314 121.272 119.914 0.072 0.000 2.406 263 V HA 0.126 4.246 4.120 -0.001 0.000 0.272 263 V C 1.318 177.566 176.094 0.257 0.000 1.043 263 V CA -0.476 61.898 62.300 0.123 0.000 0.915 263 V CB 1.419 33.271 31.823 0.049 0.000 0.988 263 V HN 0.444 nan 8.190 nan 0.000 0.466 264 K N 2.211 122.742 120.400 0.220 0.000 2.032 264 K HA -0.090 4.230 4.320 -0.001 0.000 0.209 264 K C 1.273 177.880 176.600 0.012 0.000 1.048 264 K CA 1.089 57.441 56.287 0.109 0.000 0.927 264 K CB -0.163 32.366 32.500 0.048 0.000 0.712 264 K HN 0.619 nan 8.250 nan 0.000 0.441 265 S N 2.806 118.521 115.700 0.024 0.000 2.455 265 S HA 0.094 4.564 4.470 -0.001 0.000 0.278 265 S C -1.579 173.031 174.600 0.017 0.000 1.216 265 S CA -1.489 56.714 58.200 0.003 0.000 1.055 265 S CB 1.006 64.210 63.200 0.007 0.000 0.939 265 S HN -0.051 nan 8.310 nan 0.000 0.494 266 P HA -0.063 nan 4.420 nan 0.000 0.219 266 P C 0.793 178.106 177.300 0.023 0.000 1.150 266 P CA 0.968 64.079 63.100 0.017 0.000 0.814 266 P CB 0.187 31.891 31.700 0.005 0.000 0.787 267 E N 0.147 120.356 120.200 0.014 0.000 2.153 267 E HA -0.155 4.195 4.350 -0.001 0.000 0.194 267 E C 2.280 178.892 176.600 0.020 0.000 0.988 267 E CA 1.233 57.641 56.400 0.014 0.000 0.811 267 E CB -0.597 29.108 29.700 0.008 0.000 0.746 267 E HN 0.410 nan 8.360 nan 0.000 0.466 268 Q N -0.298 119.515 119.800 0.021 0.000 2.354 268 Q HA 0.065 4.404 4.340 -0.001 0.000 0.203 268 Q C 0.595 176.613 176.000 0.030 0.000 0.933 268 Q CA -0.060 55.758 55.803 0.024 0.000 0.901 268 Q CB 0.265 29.016 28.738 0.021 0.000 1.007 268 Q HN 0.040 nan 8.270 nan 0.000 0.495 269 R N 1.096 121.618 120.500 0.037 0.000 2.570 269 R HA 0.196 4.535 4.340 -0.001 0.000 0.277 269 R C -0.543 175.780 176.300 0.038 0.000 1.039 269 R CA -0.114 56.011 56.100 0.041 0.000 1.065 269 R CB 0.433 30.772 30.300 0.065 0.000 0.964 269 R HN 0.080 nan 8.270 nan 0.000 0.428 270 A N 3.099 125.934 122.820 0.026 0.000 2.520 270 A HA 0.088 4.408 4.320 -0.001 0.000 0.235 270 A C 0.343 177.964 177.584 0.061 0.000 1.065 270 A CA 0.308 52.368 52.037 0.038 0.000 0.764 270 A CB 0.107 19.121 19.000 0.023 0.000 1.002 270 A HN 0.853 nan 8.150 nan 0.000 0.502 271 T N -1.109 113.496 114.554 0.084 0.000 2.881 271 T HA 0.555 4.904 4.350 -0.001 0.000 0.278 271 T C 1.306 176.085 174.700 0.132 0.000 0.982 271 T CA -0.097 62.076 62.100 0.122 0.000 0.989 271 T CB 1.306 70.247 68.868 0.122 0.000 1.058 271 T HN 1.281 nan 8.240 nan 0.000 0.529 272 A N 1.080 124.003 122.820 0.172 0.000 1.940 272 A HA -0.035 4.284 4.320 -0.001 0.000 0.219 272 A C 2.435 180.087 177.584 0.114 0.000 1.176 272 A CA 2.197 54.314 52.037 0.134 0.000 0.631 272 A CB -1.806 17.250 19.000 0.093 0.000 0.814 272 A HN 0.924 nan 8.150 nan 0.000 0.446 273 T N 0.170 114.790 114.554 0.109 0.000 2.652 273 T HA -0.206 4.144 4.350 -0.001 0.000 0.267 273 T C 2.074 176.831 174.700 0.096 0.000 1.039 273 T CA 1.896 64.050 62.100 0.089 0.000 1.153 273 T CB -0.312 68.606 68.868 0.082 0.000 0.863 273 T HN 0.678 nan 8.240 nan 0.000 0.428 274 Q N 0.461 120.322 119.800 0.101 0.000 2.084 274 Q HA 0.013 4.352 4.340 -0.001 0.000 0.202 274 Q C 2.388 178.478 176.000 0.150 0.000 0.978 274 Q CA 1.147 57.015 55.803 0.108 0.000 0.844 274 Q CB -0.422 28.373 28.738 0.095 0.000 0.898 274 Q HN 0.452 nan 8.270 nan 0.000 0.426 275 L N 0.249 121.572 121.223 0.166 0.000 2.201 275 L HA -0.161 4.179 4.340 -0.001 0.000 0.212 275 L C 2.070 179.120 176.870 0.299 0.000 1.105 275 L CA 0.607 55.603 54.840 0.259 0.000 0.775 275 L CB -0.244 41.960 42.059 0.243 0.000 0.913 275 L HN 0.252 nan 8.230 nan 0.000 0.440 276 L N -0.547 120.790 121.223 0.189 0.000 2.362 276 L HA -0.160 4.179 4.340 -0.001 0.000 0.219 276 L C 2.095 179.039 176.870 0.123 0.000 1.134 276 L CA 0.642 55.563 54.840 0.134 0.000 0.807 276 L CB -0.187 41.917 42.059 0.075 0.000 0.927 276 L HN 0.358 nan 8.230 nan 0.000 0.447 277 Q N -1.730 118.155 119.800 0.143 0.000 2.319 277 Q HA 0.070 4.410 4.340 -0.001 0.000 0.202 277 Q C 0.375 176.455 176.000 0.133 0.000 0.896 277 Q CA 0.066 55.934 55.803 0.107 0.000 0.942 277 Q CB 0.006 28.791 28.738 0.079 0.000 1.083 277 Q HN 0.411 nan 8.270 nan 0.000 0.510 278 H N 2.668 121.832 119.070 0.156 0.000 2.964 278 H HA 0.005 4.560 4.556 -0.001 0.000 0.328 278 H C -1.578 173.854 175.328 0.173 0.000 1.030 278 H CA -1.216 54.958 56.048 0.209 0.000 1.445 278 H CB 1.386 31.379 29.762 0.384 0.000 1.449 278 H HN -0.147 nan 8.280 nan 0.000 0.581 279 P HA -0.224 nan 4.420 nan 0.000 0.217 279 P C 1.452 178.866 177.300 0.190 0.000 1.151 279 P CA 1.154 64.245 63.100 -0.016 0.000 0.849 279 P CB -0.199 31.446 31.700 -0.092 0.000 0.787 280 F N -0.169 119.988 119.950 0.345 0.000 2.171 280 F HA -0.157 4.369 4.527 -0.001 0.000 0.300 280 F C 1.888 177.676 175.800 -0.019 0.000 1.090 280 F CA 1.399 59.504 58.000 0.174 0.000 1.293 280 F CB -0.527 38.580 39.000 0.178 0.000 1.013 280 F HN -0.269 nan 8.300 nan 0.000 0.486 281 V N 1.054 120.958 119.914 -0.016 0.000 2.795 281 V HA -0.109 4.011 4.120 -0.001 0.000 0.243 281 V C 2.303 178.328 176.094 -0.116 0.000 1.069 281 V CA 1.399 63.584 62.300 -0.192 0.000 1.089 281 V CB -0.356 31.441 31.823 -0.043 0.000 0.756 281 V HN 0.316 nan 8.190 nan 0.000 0.471 282 R N 1.712 122.201 120.500 -0.017 0.000 2.148 282 R HA -0.067 4.273 4.340 -0.001 0.000 0.227 282 R C 1.821 178.090 176.300 -0.053 0.000 1.103 282 R CA 1.557 57.645 56.100 -0.019 0.000 0.983 282 R CB -0.669 29.639 30.300 0.013 0.000 0.874 282 R HN 0.537 nan 8.270 nan 0.000 0.451 283 S N 0.015 115.668 115.700 -0.078 0.000 2.622 283 S HA 0.415 4.884 4.470 -0.001 0.000 0.236 283 S C 0.638 175.157 174.600 -0.136 0.000 0.956 283 S CA -0.430 57.719 58.200 -0.085 0.000 0.971 283 S CB 0.310 63.471 63.200 -0.064 0.000 0.782 283 S HN 0.451 nan 8.310 nan 0.000 0.468 284 A N 1.992 124.704 122.820 -0.180 0.000 2.498 284 A HA 0.341 4.660 4.320 -0.001 0.000 0.239 284 A C 0.479 177.975 177.584 -0.145 0.000 1.068 284 A CA -0.201 51.702 52.037 -0.223 0.000 0.766 284 A CB 0.178 19.025 19.000 -0.255 0.000 1.003 284 A HN 0.594 nan 8.150 nan 0.000 0.497 285 K N 1.058 121.373 120.400 -0.143 0.000 2.180 285 K HA 0.349 4.668 4.320 -0.001 0.000 0.251 285 K C 0.974 177.520 176.600 -0.090 0.000 1.014 285 K CA 0.317 56.544 56.287 -0.101 0.000 0.913 285 K CB 0.532 32.976 32.500 -0.094 0.000 1.008 285 K HN 0.841 nan 8.250 nan 0.000 0.490 286 G N -0.230 108.530 108.800 -0.068 0.000 2.667 286 G HA2 0.010 3.970 3.960 -0.001 0.000 0.250 286 G HA3 0.010 3.970 3.960 -0.001 0.000 0.250 286 G C 0.992 175.842 174.900 -0.084 0.000 1.212 286 G CA -0.695 44.369 45.100 -0.060 0.000 0.874 286 G HN 0.367 nan 8.290 nan 0.000 0.561 287 V N 1.020 120.871 119.914 -0.105 0.000 2.828 287 V HA -0.199 3.921 4.120 -0.001 0.000 0.260 287 V C 3.072 179.084 176.094 -0.137 0.000 1.101 287 V CA 2.379 64.577 62.300 -0.170 0.000 1.123 287 V CB -0.394 31.222 31.823 -0.346 0.000 0.704 287 V HN 0.918 nan 8.190 nan 0.000 0.493 288 S N 1.367 117.010 115.700 -0.094 0.000 2.399 288 S HA -0.198 4.272 4.470 -0.001 0.000 0.231 288 S C 1.903 176.467 174.600 -0.061 0.000 1.022 288 S CA 1.610 59.770 58.200 -0.068 0.000 0.983 288 S CB -0.802 62.371 63.200 -0.046 0.000 0.803 288 S HN 0.759 nan 8.310 nan 0.000 0.480 289 I N -0.785 119.745 120.570 -0.066 0.000 2.850 289 I HA 0.077 4.247 4.170 -0.001 0.000 0.266 289 I C 1.841 177.923 176.117 -0.059 0.000 1.257 289 I CA 1.090 62.354 61.300 -0.059 0.000 1.465 289 I CB -0.517 37.443 38.000 -0.067 0.000 1.091 289 I HN 0.214 nan 8.210 nan 0.000 0.467 290 L N 0.137 121.319 121.223 -0.070 0.000 2.509 290 L HA 0.144 4.483 4.340 -0.001 0.000 0.222 290 L C 2.605 179.445 176.870 -0.050 0.000 1.123 290 L CA 0.258 55.059 54.840 -0.064 0.000 0.856 290 L CB -0.541 41.469 42.059 -0.081 0.000 0.985 290 L HN 0.203 nan 8.230 nan 0.000 0.456 291 R N 0.393 120.864 120.500 -0.048 0.000 2.073 291 R HA -0.148 4.191 4.340 -0.001 0.000 0.234 291 R C 1.610 177.896 176.300 -0.024 0.000 1.134 291 R CA 1.493 57.572 56.100 -0.035 0.000 0.952 291 R CB -0.396 29.886 30.300 -0.031 0.000 0.850 291 R HN 0.428 nan 8.270 nan 0.000 0.433 292 D N 1.257 121.644 120.400 -0.023 0.000 2.108 292 D HA -0.221 4.419 4.640 -0.001 0.000 0.190 292 D C 1.991 178.283 176.300 -0.014 0.000 0.995 292 D CA 1.351 55.341 54.000 -0.016 0.000 0.834 292 D CB -0.330 40.460 40.800 -0.017 0.000 0.967 292 D HN 0.156 nan 8.370 nan 0.000 0.446 293 L N 0.601 121.814 121.223 -0.017 0.000 2.043 293 L HA -0.184 4.156 4.340 -0.001 0.000 0.212 293 L C 2.408 179.271 176.870 -0.013 0.000 1.075 293 L CA 1.226 56.058 54.840 -0.014 0.000 0.752 293 L CB -0.216 41.832 42.059 -0.017 0.000 0.891 293 L HN -0.008 nan 8.230 nan 0.000 0.432 294 I N 0.194 120.753 120.570 -0.019 0.000 2.286 294 I HA -0.248 3.922 4.170 -0.001 0.000 0.245 294 I C 2.129 178.241 176.117 -0.008 0.000 1.104 294 I CA 0.949 62.239 61.300 -0.017 0.000 1.397 294 I CB -0.373 37.612 38.000 -0.025 0.000 1.072 294 I HN 0.385 nan 8.210 nan 0.000 0.417 295 N N 0.621 119.317 118.700 -0.007 0.000 2.166 295 N HA -0.182 4.557 4.740 -0.001 0.000 0.186 295 N C 1.678 177.188 175.510 0.001 0.000 1.019 295 N CA 1.230 54.279 53.050 -0.000 0.000 0.856 295 N CB -0.228 38.258 38.487 -0.001 0.000 0.993 295 N HN 0.452 nan 8.380 nan 0.000 0.426 296 E N 0.952 121.151 120.200 -0.001 0.000 2.031 296 E HA -0.092 4.257 4.350 -0.001 0.000 0.193 296 E C 2.014 178.615 176.600 0.002 0.000 0.994 296 E CA 1.144 57.544 56.400 0.001 0.000 0.800 296 E CB -0.109 29.591 29.700 -0.000 0.000 0.752 296 E HN 0.330 nan 8.360 nan 0.000 0.447 297 A N 0.951 123.772 122.820 0.000 0.000 1.908 297 A HA -0.207 4.113 4.320 -0.001 0.000 0.218 297 A C 2.133 179.718 177.584 0.003 0.000 1.181 297 A CA 1.578 53.616 52.037 0.001 0.000 0.627 297 A CB -0.451 18.547 19.000 -0.003 0.000 0.818 297 A HN 0.169 nan 8.150 nan 0.000 0.445 298 M N -1.150 118.452 119.600 0.004 0.000 2.319 298 M HA -0.095 4.385 4.480 -0.001 0.000 0.265 298 M C 1.559 177.866 176.300 0.012 0.000 1.068 298 M CA 1.260 56.566 55.300 0.010 0.000 1.118 298 M CB -0.346 32.263 32.600 0.015 0.000 1.395 298 M HN 0.369 nan 8.290 nan 0.000 0.435 299 D N 0.122 120.528 120.400 0.009 0.000 2.137 299 D HA -0.110 4.529 4.640 -0.001 0.000 0.193 299 D C 0.770 177.074 176.300 0.008 0.000 0.993 299 D CA 1.091 55.096 54.000 0.008 0.000 0.846 299 D CB -0.283 40.520 40.800 0.006 0.000 0.990 299 D HN 0.017 nan 8.370 nan 0.000 0.448 300 V N 0.000 119.918 119.914 0.007 0.000 2.409 300 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 300 V CA 0.000 62.304 62.300 0.006 0.000 1.235 300 V CB 0.000 31.827 31.823 0.006 0.000 1.184 300 V HN 0.000 nan 8.190 nan 0.000 0.556