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 1mtk_1_A DATA FIRST_RESID 0 DATA SEQUENCE MVLSEGEWQL VLHVWAKVEA DVAGHGQDIL IRLFKSHPET LEKFDRVKHL DATA SEQUENCE KTEAEMKASE DLKKHGVTVL TALGAILKKK GHHEAELKPL AQSHATKHKI DATA SEQUENCE PIKYLEFISE AIIHVLHSRH PGNFGADAQG AMNKALELFR KDIAAKYKEL DATA SEQUENCE GYQG 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.300 176.300 0.000 0.000 1.140 0 M CA 0.000 55.297 55.300 -0.006 0.000 0.988 0 M CB 0.000 32.593 32.600 -0.012 0.000 1.302 1 V N 2.116 122.024 119.914 -0.011 0.000 2.569 1 V HA 0.497 4.616 4.120 -0.001 0.000 0.301 1 V C -0.754 175.320 176.094 -0.032 0.000 1.044 1 V CA -0.572 61.732 62.300 0.006 0.000 0.874 1 V CB 1.906 33.737 31.823 0.013 0.000 1.002 1 V HN 0.731 nan 8.190 nan 0.000 0.424 2 L N 3.739 124.922 121.223 -0.067 0.000 2.418 2 L HA 0.523 4.862 4.340 -0.001 0.000 0.265 2 L C 0.989 177.805 176.870 -0.091 0.000 1.143 2 L CA 0.786 55.471 54.840 -0.259 0.000 0.809 2 L CB 1.580 43.104 42.059 -0.891 0.000 1.124 2 L HN 0.908 nan 8.230 nan 0.000 0.456 3 S N 0.303 115.941 115.700 -0.105 0.000 2.645 3 S HA 0.198 4.668 4.470 -0.001 0.000 0.266 3 S C 0.897 175.559 174.600 0.103 0.000 1.258 3 S CA -0.305 57.904 58.200 0.015 0.000 0.990 3 S CB 1.033 64.226 63.200 -0.012 0.000 0.967 3 S HN 0.616 nan 8.310 nan 0.000 0.556 4 E N 1.421 121.719 120.200 0.165 0.000 2.110 4 E HA -0.010 4.339 4.350 -0.001 0.000 0.193 4 E C 1.956 178.653 176.600 0.160 0.000 0.988 4 E CA 1.822 58.360 56.400 0.230 0.000 0.804 4 E CB -1.135 28.653 29.700 0.147 0.000 0.745 4 E HN 0.847 nan 8.360 nan 0.000 0.458 5 G N 0.171 109.015 108.800 0.073 0.000 2.422 5 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.218 5 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.218 5 G C 1.442 176.352 174.900 0.017 0.000 1.146 5 G CA 0.791 45.915 45.100 0.041 0.000 0.769 5 G HN 0.358 nan 8.290 nan 0.000 0.547 6 E N -0.463 119.707 120.200 -0.050 0.000 2.072 6 E HA -0.113 4.236 4.350 -0.001 0.000 0.191 6 E C 2.175 178.697 176.600 -0.130 0.000 0.985 6 E CA 0.642 56.955 56.400 -0.145 0.000 0.801 6 E CB -0.194 29.334 29.700 -0.287 0.000 0.750 6 E HN 0.704 nan 8.360 nan 0.000 0.452 7 W N 1.546 122.859 121.300 0.021 0.000 2.363 7 W HA -0.186 4.473 4.660 -0.001 0.000 0.296 7 W C 2.430 178.975 176.519 0.043 0.000 1.212 7 W CA 0.713 58.073 57.345 0.025 0.000 1.260 7 W CB 0.014 29.485 29.460 0.019 0.000 1.131 7 W HN 0.128 nan 8.180 nan 0.000 0.530 8 Q N 0.102 120.052 119.800 0.250 0.000 2.124 8 Q HA -0.197 4.142 4.340 -0.001 0.000 0.202 8 Q C 2.161 178.269 176.000 0.180 0.000 0.977 8 Q CA 1.428 57.342 55.803 0.186 0.000 0.850 8 Q CB -0.585 28.223 28.738 0.116 0.000 0.901 8 Q HN 0.410 nan 8.270 nan 0.000 0.429 9 L N -0.237 121.063 121.223 0.129 0.000 2.083 9 L HA -0.165 4.174 4.340 -0.001 0.000 0.209 9 L C 2.284 179.276 176.870 0.203 0.000 1.083 9 L CA 0.636 55.559 54.840 0.139 0.000 0.752 9 L CB -0.336 41.758 42.059 0.059 0.000 0.899 9 L HN 0.087 nan 8.230 nan 0.000 0.433 10 V N -0.069 119.957 119.914 0.185 0.000 2.379 10 V HA -0.231 3.888 4.120 -0.001 0.000 0.245 10 V C 2.215 178.472 176.094 0.271 0.000 1.044 10 V CA 1.445 63.877 62.300 0.220 0.000 1.036 10 V CB -0.218 31.715 31.823 0.182 0.000 0.664 10 V HN 0.354 nan 8.190 nan 0.000 0.453 11 L N -0.722 120.664 121.223 0.271 0.000 2.395 11 L HA -0.071 4.269 4.340 -0.001 0.000 0.218 11 L C 2.431 179.439 176.870 0.229 0.000 1.130 11 L CA 1.002 55.991 54.840 0.249 0.000 0.826 11 L CB -0.598 41.582 42.059 0.202 0.000 0.941 11 L HN 0.458 nan 8.230 nan 0.000 0.451 12 H N 0.263 119.415 119.070 0.138 0.000 2.372 12 H HA -0.101 4.454 4.556 -0.001 0.000 0.301 12 H C 1.987 177.350 175.328 0.057 0.000 1.065 12 H CA 1.821 57.922 56.048 0.088 0.000 1.364 12 H CB 0.066 29.874 29.762 0.078 0.000 1.406 12 H HN 0.083 nan 8.280 nan 0.000 0.521 13 V N -1.080 118.849 119.914 0.024 0.000 2.358 13 V HA -0.215 3.905 4.120 -0.001 0.000 0.246 13 V C 2.490 178.454 176.094 -0.217 0.000 1.047 13 V CA 1.630 63.848 62.300 -0.138 0.000 1.035 13 V CB -1.204 30.632 31.823 0.021 0.000 0.658 13 V HN 0.536 nan 8.190 nan 0.000 0.452 14 W N 1.361 122.556 121.300 -0.176 0.000 2.331 14 W HA -0.238 4.422 4.660 -0.001 0.000 0.291 14 W C 2.512 178.896 176.519 -0.224 0.000 1.214 14 W CA 2.305 59.537 57.345 -0.188 0.000 1.228 14 W CB -0.119 29.291 29.460 -0.083 0.000 1.135 14 W HN 0.390 nan 8.180 nan 0.000 0.537 15 A N 0.482 123.231 122.820 -0.117 0.000 2.019 15 A HA -0.205 4.115 4.320 -0.001 0.000 0.219 15 A C 1.961 179.362 177.584 -0.305 0.000 1.164 15 A CA 1.512 53.446 52.037 -0.171 0.000 0.644 15 A CB -0.490 18.440 19.000 -0.116 0.000 0.805 15 A HN 0.075 nan 8.150 nan 0.000 0.449 16 K N -0.289 119.852 120.400 -0.431 0.000 2.031 16 K HA 0.014 4.333 4.320 -0.001 0.000 0.205 16 K C 1.975 178.251 176.600 -0.540 0.000 1.049 16 K CA 1.165 57.185 56.287 -0.445 0.000 0.939 16 K CB -1.198 30.931 32.500 -0.619 0.000 0.717 16 K HN 0.310 nan 8.250 nan 0.000 0.438 17 V N 2.341 121.723 119.914 -0.887 0.000 2.324 17 V HA -0.242 3.878 4.120 -0.001 0.000 0.250 17 V C 2.042 177.601 176.094 -0.892 0.000 1.060 17 V CA 1.821 63.351 62.300 -1.284 0.000 1.042 17 V CB -0.501 30.361 31.823 -1.601 0.000 0.650 17 V HN 0.403 nan 8.190 nan 0.000 0.450 18 E N -0.128 119.649 120.200 -0.705 0.000 2.401 18 E HA -0.137 4.212 4.350 -0.001 0.000 0.199 18 E C 2.156 178.622 176.600 -0.223 0.000 1.023 18 E CA 0.864 57.023 56.400 -0.402 0.000 0.859 18 E CB -0.222 29.317 29.700 -0.269 0.000 0.780 18 E HN 0.650 nan 8.360 nan 0.000 0.523 19 A N 1.271 123.973 122.820 -0.196 0.000 2.066 19 A HA -0.123 4.196 4.320 -0.001 0.000 0.218 19 A C 1.037 178.600 177.584 -0.036 0.000 1.157 19 A CA 0.989 52.975 52.037 -0.085 0.000 0.670 19 A CB 0.298 19.271 19.000 -0.046 0.000 0.804 19 A HN 0.084 nan 8.150 nan 0.000 0.453 20 D N -1.196 119.200 120.400 -0.007 0.000 2.586 20 D HA 0.325 4.964 4.640 -0.001 0.000 0.254 20 D C 0.651 177.015 176.300 0.107 0.000 1.248 20 D CA -0.270 53.772 54.000 0.070 0.000 0.843 20 D CB 0.469 41.342 40.800 0.122 0.000 1.332 20 D HN -0.119 nan 8.370 nan 0.000 0.523 21 V N 1.665 121.568 119.914 -0.018 0.000 2.407 21 V HA -0.154 3.965 4.120 -0.001 0.000 0.248 21 V C 2.501 178.602 176.094 0.011 0.000 1.055 21 V CA 2.191 64.463 62.300 -0.047 0.000 1.049 21 V CB -0.560 31.224 31.823 -0.064 0.000 0.662 21 V HN 0.562 nan 8.190 nan 0.000 0.455 22 A N 0.430 123.256 122.820 0.011 0.000 1.898 22 A HA -0.017 4.302 4.320 -0.001 0.000 0.216 22 A C 2.413 179.999 177.584 0.003 0.000 1.181 22 A CA 1.749 53.790 52.037 0.006 0.000 0.620 22 A CB -1.136 17.865 19.000 0.001 0.000 0.819 22 A HN 0.505 nan 8.150 nan 0.000 0.442 23 G N -0.981 107.818 108.800 -0.003 0.000 2.421 23 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.216 23 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.216 23 G C 1.386 176.229 174.900 -0.095 0.000 1.171 23 G CA 1.321 46.383 45.100 -0.064 0.000 0.775 23 G HN 0.672 nan 8.290 nan 0.000 0.543 24 H N 0.192 119.212 119.070 -0.083 0.000 2.353 24 H HA 0.030 4.586 4.556 -0.001 0.000 0.300 24 H C 2.829 178.113 175.328 -0.075 0.000 1.090 24 H CA 1.317 57.311 56.048 -0.090 0.000 1.327 24 H CB -0.387 29.290 29.762 -0.142 0.000 1.383 24 H HN 0.361 nan 8.280 nan 0.000 0.508 25 G N 0.093 108.926 108.800 0.054 0.000 2.442 25 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.219 25 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.219 25 G C 1.499 176.386 174.900 -0.022 0.000 1.141 25 G CA 0.784 45.891 45.100 0.011 0.000 0.763 25 G HN 0.407 nan 8.290 nan 0.000 0.554 26 Q N -0.078 119.706 119.800 -0.028 0.000 2.016 26 Q HA -0.095 4.245 4.340 -0.001 0.000 0.200 26 Q C 2.347 178.307 176.000 -0.067 0.000 0.978 26 Q CA 1.420 57.197 55.803 -0.043 0.000 0.833 26 Q CB -0.118 28.597 28.738 -0.038 0.000 0.895 26 Q HN 0.311 nan 8.270 nan 0.000 0.427 27 D N 0.547 120.906 120.400 -0.070 0.000 2.104 27 D HA -0.162 4.477 4.640 -0.001 0.000 0.194 27 D C 1.774 178.039 176.300 -0.059 0.000 0.994 27 D CA 1.073 55.032 54.000 -0.069 0.000 0.830 27 D CB -0.179 40.566 40.800 -0.093 0.000 0.959 27 D HN 0.213 nan 8.370 nan 0.000 0.452 28 I N 0.223 120.766 120.570 -0.045 0.000 2.179 28 I HA -0.223 3.946 4.170 -0.001 0.000 0.242 28 I C 2.316 178.335 176.117 -0.163 0.000 1.088 28 I CA 0.732 62.005 61.300 -0.045 0.000 1.357 28 I CB -0.078 37.928 38.000 0.009 0.000 1.051 28 I HN 0.007 nan 8.210 nan 0.000 0.409 29 L N 0.044 121.117 121.223 -0.250 0.000 2.217 29 L HA -0.153 4.186 4.340 -0.001 0.000 0.211 29 L C 2.401 178.830 176.870 -0.734 0.000 1.107 29 L CA 1.148 55.629 54.840 -0.599 0.000 0.783 29 L CB -0.263 41.489 42.059 -0.511 0.000 0.919 29 L HN 0.258 nan 8.230 nan 0.000 0.442 30 I N -0.399 119.991 120.570 -0.300 0.000 2.353 30 I HA -0.220 3.949 4.170 -0.001 0.000 0.248 30 I C 2.727 178.765 176.117 -0.131 0.000 1.119 30 I CA 0.556 61.776 61.300 -0.133 0.000 1.417 30 I CB -0.157 37.814 38.000 -0.049 0.000 1.078 30 I HN 0.230 nan 8.210 nan 0.000 0.421 31 R N 1.722 122.134 120.500 -0.147 0.000 2.115 31 R HA -0.164 4.175 4.340 -0.001 0.000 0.230 31 R C 2.031 178.249 176.300 -0.136 0.000 1.111 31 R CA 1.584 57.601 56.100 -0.139 0.000 0.976 31 R CB -0.971 29.266 30.300 -0.105 0.000 0.870 31 R HN 0.288 nan 8.270 nan 0.000 0.445 32 L N -0.300 120.815 121.223 -0.179 0.000 2.005 32 L HA 0.021 4.360 4.340 -0.001 0.000 0.207 32 L C 1.771 178.645 176.870 0.007 0.000 1.072 32 L CA 1.755 56.535 54.840 -0.100 0.000 0.744 32 L CB -0.672 41.259 42.059 -0.213 0.000 0.895 32 L HN 0.100 nan 8.230 nan 0.000 0.433 33 F N 0.395 120.327 119.950 -0.031 0.000 2.216 33 F HA -0.108 4.418 4.527 -0.002 0.000 0.300 33 F C 2.369 178.119 175.800 -0.083 0.000 1.085 33 F CA 1.057 59.025 58.000 -0.054 0.000 1.326 33 F CB -1.042 37.909 39.000 -0.081 0.000 1.027 33 F HN 0.146 nan 8.300 nan 0.000 0.497 34 K N -0.511 119.931 120.400 0.070 0.000 2.116 34 K HA -0.022 4.298 4.320 -0.001 0.000 0.203 34 K C 2.226 178.754 176.600 -0.119 0.000 1.052 34 K CA 1.258 57.530 56.287 -0.025 0.000 0.952 34 K CB -0.333 32.133 32.500 -0.057 0.000 0.729 34 K HN 0.077 nan 8.250 nan 0.000 0.446 35 S N 0.008 115.590 115.700 -0.197 0.000 2.387 35 S HA -0.048 4.421 4.470 -0.001 0.000 0.226 35 S C 0.476 174.666 174.600 -0.683 0.000 1.026 35 S CA 0.781 58.713 58.200 -0.447 0.000 0.972 35 S CB -0.017 62.876 63.200 -0.511 0.000 0.814 35 S HN 0.323 nan 8.310 nan 0.000 0.477 36 H N -0.293 118.660 119.070 -0.194 0.000 2.607 36 H HA 0.245 4.800 4.556 -0.001 0.000 0.248 36 H C -2.421 172.860 175.328 -0.078 0.000 1.355 36 H CA -1.628 54.273 56.048 -0.244 0.000 1.524 36 H CB 1.094 30.542 29.762 -0.523 0.000 1.563 36 H HN 0.149 nan 8.280 nan 0.000 0.509 37 P HA -0.186 nan 4.420 nan 0.000 0.220 37 P C 1.749 179.072 177.300 0.038 0.000 1.148 37 P CA 1.054 64.174 63.100 0.032 0.000 0.803 37 P CB 0.425 32.122 31.700 -0.006 0.000 0.782 38 E N 0.208 120.439 120.200 0.051 0.000 2.160 38 E HA -0.203 4.146 4.350 -0.001 0.000 0.195 38 E C 1.493 178.123 176.600 0.050 0.000 0.991 38 E CA 2.187 58.633 56.400 0.078 0.000 0.810 38 E CB -1.769 28.021 29.700 0.151 0.000 0.742 38 E HN 0.328 nan 8.360 nan 0.000 0.466 39 T N -0.169 114.365 114.554 -0.034 0.000 2.833 39 T HA -0.125 4.224 4.350 -0.001 0.000 0.269 39 T C 1.993 176.854 174.700 0.269 0.000 1.054 39 T CA 1.035 63.145 62.100 0.017 0.000 1.135 39 T CB -0.413 68.501 68.868 0.077 0.000 0.869 39 T HN 0.134 nan 8.240 nan 0.000 0.466 40 L N 1.588 122.850 121.223 0.065 0.000 2.191 40 L HA 0.040 4.379 4.340 -0.001 0.000 0.212 40 L C 2.344 179.189 176.870 -0.042 0.000 1.103 40 L CA 1.622 56.273 54.840 -0.316 0.000 0.769 40 L CB -0.788 40.932 42.059 -0.565 0.000 0.908 40 L HN 0.330 nan 8.230 nan 0.000 0.438 41 E N -0.821 119.399 120.200 0.034 0.000 2.265 41 E HA -0.182 4.168 4.350 -0.001 0.000 0.196 41 E C 1.688 178.332 176.600 0.075 0.000 0.996 41 E CA 0.530 56.962 56.400 0.053 0.000 0.832 41 E CB 0.022 29.765 29.700 0.072 0.000 0.756 41 E HN 0.423 nan 8.360 nan 0.000 0.491 42 K N 0.128 120.591 120.400 0.105 0.000 2.296 42 K HA -0.002 4.317 4.320 -0.001 0.000 0.200 42 K C 0.119 176.591 176.600 -0.212 0.000 1.048 42 K CA 0.437 56.697 56.287 -0.046 0.000 0.966 42 K CB 0.059 32.507 32.500 -0.087 0.000 0.754 42 K HN 0.064 nan 8.250 nan 0.000 0.466 43 F N 1.562 121.475 119.950 -0.062 0.000 2.368 43 F HA 0.090 4.616 4.527 -0.001 0.000 0.362 43 F C 1.012 176.763 175.800 -0.082 0.000 1.137 43 F CA -0.558 57.375 58.000 -0.111 0.000 1.161 43 F CB 0.976 39.886 39.000 -0.150 0.000 1.265 43 F HN -0.129 nan 8.300 nan 0.000 0.530 44 D N 1.210 121.648 120.400 0.063 0.000 2.312 44 D HA -0.057 4.582 4.640 -0.001 0.000 0.211 44 D C 2.084 178.437 176.300 0.089 0.000 0.964 44 D CA 1.099 55.135 54.000 0.060 0.000 0.877 44 D CB 0.108 40.922 40.800 0.025 0.000 0.924 44 D HN 0.436 nan 8.370 nan 0.000 0.515 45 R N -0.556 120.008 120.500 0.106 0.000 2.161 45 R HA 0.031 4.370 4.340 -0.001 0.000 0.213 45 R C 1.319 177.728 176.300 0.182 0.000 1.055 45 R CA 0.710 56.880 56.100 0.116 0.000 0.996 45 R CB 0.523 30.884 30.300 0.101 0.000 0.901 45 R HN 0.184 nan 8.270 nan 0.000 0.456 46 V N -2.021 117.965 119.914 0.121 0.000 3.252 46 V HA 0.158 4.277 4.120 -0.001 0.000 0.320 46 V C 0.974 176.961 176.094 -0.179 0.000 1.459 46 V CA -0.344 61.946 62.300 -0.016 0.000 1.095 46 V CB 0.582 32.335 31.823 -0.116 0.000 0.997 46 V HN 0.119 nan 8.190 nan 0.000 0.469 47 K N 1.063 121.453 120.400 -0.016 0.000 2.439 47 K HA -0.088 4.232 4.320 -0.001 0.000 0.197 47 K C 1.779 178.319 176.600 -0.099 0.000 1.041 47 K CA 1.620 57.853 56.287 -0.090 0.000 0.970 47 K CB -0.555 31.946 32.500 0.002 0.000 0.773 47 K HN 0.766 nan 8.250 nan 0.000 0.479 48 H N 0.817 119.848 119.070 -0.065 0.000 2.551 48 H HA 0.159 4.715 4.556 -0.001 0.000 0.266 48 H C 0.337 175.633 175.328 -0.054 0.000 0.964 48 H CA -0.348 55.671 56.048 -0.048 0.000 1.180 48 H CB -0.564 29.179 29.762 -0.031 0.000 1.408 48 H HN 0.089 nan 8.280 nan 0.000 0.563 49 L N 1.922 122.689 121.223 -0.759 0.000 2.499 49 L HA 0.012 4.351 4.340 -0.001 0.000 0.273 49 L C 1.114 177.848 176.870 -0.226 0.000 1.195 49 L CA 0.299 54.863 54.840 -0.460 0.000 0.882 49 L CB 0.711 42.533 42.059 -0.396 0.000 1.133 49 L HN 0.150 nan 8.230 nan 0.000 0.483 50 K N 0.774 121.093 120.400 -0.135 0.000 2.348 50 K HA 0.096 4.416 4.320 -0.001 0.000 0.194 50 K C 0.549 177.112 176.600 -0.062 0.000 1.052 50 K CA 0.408 56.647 56.287 -0.080 0.000 1.004 50 K CB 0.550 33.023 32.500 -0.045 0.000 0.873 50 K HN 0.818 nan 8.250 nan 0.000 0.523 51 T N -2.625 111.894 114.554 -0.058 0.000 2.887 51 T HA 0.205 4.554 4.350 -0.001 0.000 0.292 51 T C 0.715 175.395 174.700 -0.033 0.000 1.087 51 T CA -0.905 61.172 62.100 -0.039 0.000 1.009 51 T CB 2.278 71.128 68.868 -0.029 0.000 1.203 51 T HN 0.049 nan 8.240 nan 0.000 0.518 52 E N 0.229 120.415 120.200 -0.023 0.000 2.204 52 E HA -0.064 4.285 4.350 -0.001 0.000 0.194 52 E C 2.138 178.728 176.600 -0.016 0.000 0.989 52 E CA 1.127 57.518 56.400 -0.015 0.000 0.824 52 E CB -0.455 29.235 29.700 -0.016 0.000 0.756 52 E HN 0.749 nan 8.360 nan 0.000 0.477 53 A N 1.028 123.837 122.820 -0.019 0.000 1.930 53 A HA -0.194 4.125 4.320 -0.001 0.000 0.217 53 A C 1.913 179.488 177.584 -0.017 0.000 1.175 53 A CA 1.463 53.490 52.037 -0.016 0.000 0.627 53 A CB -0.396 18.595 19.000 -0.015 0.000 0.815 53 A HN 0.301 nan 8.150 nan 0.000 0.443 54 E N -0.737 119.449 120.200 -0.024 0.000 2.106 54 E HA -0.154 4.195 4.350 -0.001 0.000 0.192 54 E C 2.050 178.630 176.600 -0.032 0.000 0.984 54 E CA 1.275 57.657 56.400 -0.030 0.000 0.806 54 E CB -0.229 29.439 29.700 -0.053 0.000 0.750 54 E HN 0.656 nan 8.360 nan 0.000 0.458 55 M N 0.318 119.900 119.600 -0.030 0.000 2.175 55 M HA -0.168 4.312 4.480 -0.001 0.000 0.264 55 M C 2.079 178.380 176.300 0.002 0.000 1.063 55 M CA 1.412 56.706 55.300 -0.008 0.000 1.119 55 M CB -0.069 32.547 32.600 0.027 0.000 1.377 55 M HN -0.094 nan 8.290 nan 0.000 0.415 56 K N 0.060 120.457 120.400 -0.005 0.000 2.211 56 K HA -0.028 4.291 4.320 -0.001 0.000 0.203 56 K C 1.683 178.280 176.600 -0.004 0.000 1.050 56 K CA 1.209 57.492 56.287 -0.007 0.000 0.945 56 K CB -0.053 32.438 32.500 -0.014 0.000 0.732 56 K HN 0.276 nan 8.250 nan 0.000 0.451 57 A N 0.524 123.343 122.820 -0.002 0.000 2.275 57 A HA 0.050 4.370 4.320 -0.001 0.000 0.212 57 A C 0.766 178.357 177.584 0.013 0.000 1.201 57 A CA -0.083 51.956 52.037 0.004 0.000 0.843 57 A CB 0.208 19.211 19.000 0.004 0.000 0.873 57 A HN 0.127 nan 8.150 nan 0.000 0.492 58 S N -0.072 115.636 115.700 0.014 0.000 2.474 58 S HA 0.252 4.721 4.470 -0.001 0.000 0.276 58 S C 0.857 175.478 174.600 0.035 0.000 1.227 58 S CA -0.313 57.903 58.200 0.027 0.000 1.050 58 S CB 0.751 63.962 63.200 0.018 0.000 0.939 58 S HN 0.347 nan 8.310 nan 0.000 0.490 59 E N 3.537 123.761 120.200 0.041 0.000 2.106 59 E HA -0.055 4.294 4.350 -0.001 0.000 0.192 59 E C 1.196 177.832 176.600 0.060 0.000 0.984 59 E CA 1.273 57.699 56.400 0.043 0.000 0.806 59 E CB -0.071 29.652 29.700 0.040 0.000 0.750 59 E HN 0.731 nan 8.360 nan 0.000 0.458 60 D N -0.161 120.282 120.400 0.071 0.000 2.117 60 D HA -0.140 4.500 4.640 -0.001 0.000 0.197 60 D C 2.011 178.377 176.300 0.111 0.000 0.987 60 D CA 0.556 54.613 54.000 0.094 0.000 0.829 60 D CB -0.200 40.658 40.800 0.097 0.000 0.961 60 D HN 0.184 nan 8.370 nan 0.000 0.460 61 L N 0.625 121.897 121.223 0.082 0.000 2.093 61 L HA -0.188 4.151 4.340 -0.001 0.000 0.208 61 L C 2.192 179.119 176.870 0.095 0.000 1.085 61 L CA 1.428 56.323 54.840 0.091 0.000 0.755 61 L CB -0.063 42.038 42.059 0.068 0.000 0.904 61 L HN -0.091 nan 8.230 nan 0.000 0.435 62 K N -0.075 120.363 120.400 0.064 0.000 2.097 62 K HA -0.168 4.151 4.320 -0.001 0.000 0.205 62 K C 2.002 178.633 176.600 0.052 0.000 1.050 62 K CA 1.316 57.629 56.287 0.044 0.000 0.938 62 K CB 0.023 32.539 32.500 0.028 0.000 0.718 62 K HN 0.233 nan 8.250 nan 0.000 0.442 63 K N -0.483 119.963 120.400 0.076 0.000 2.057 63 K HA -0.193 4.126 4.320 -0.001 0.000 0.206 63 K C 2.202 178.841 176.600 0.065 0.000 1.050 63 K CA 1.670 58.000 56.287 0.071 0.000 0.935 63 K CB -0.671 31.886 32.500 0.095 0.000 0.715 63 K HN 0.332 nan 8.250 nan 0.000 0.439 64 H N 0.965 120.075 119.070 0.066 0.000 2.319 64 H HA -0.101 4.454 4.556 -0.001 0.000 0.297 64 H C 2.191 177.566 175.328 0.079 0.000 1.097 64 H CA 2.187 58.291 56.048 0.094 0.000 1.285 64 H CB -0.631 29.189 29.762 0.096 0.000 1.368 64 H HN 0.355 nan 8.280 nan 0.000 0.495 65 G N -0.577 108.220 108.800 -0.005 0.000 2.440 65 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.218 65 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.218 65 G C 1.873 176.740 174.900 -0.056 0.000 1.154 65 G CA 1.237 46.316 45.100 -0.035 0.000 0.767 65 G HN 0.391 nan 8.290 nan 0.000 0.552 66 V N 0.710 120.597 119.914 -0.045 0.000 2.427 66 V HA -0.145 3.974 4.120 -0.001 0.000 0.248 66 V C 3.132 179.197 176.094 -0.048 0.000 1.051 66 V CA 2.243 64.525 62.300 -0.029 0.000 1.048 66 V CB -0.721 31.096 31.823 -0.010 0.000 0.666 66 V HN 0.382 nan 8.190 nan 0.000 0.456 67 T N 0.019 114.505 114.554 -0.113 0.000 2.708 67 T HA -0.172 4.177 4.350 -0.001 0.000 0.266 67 T C 1.962 176.601 174.700 -0.102 0.000 1.037 67 T CA 1.704 63.734 62.100 -0.117 0.000 1.146 67 T CB -0.212 68.535 68.868 -0.201 0.000 0.865 67 T HN 0.273 nan 8.240 nan 0.000 0.435 68 V N 1.520 121.334 119.914 -0.166 0.000 2.295 68 V HA -0.115 4.005 4.120 -0.001 0.000 0.246 68 V C 2.489 178.596 176.094 0.021 0.000 1.049 68 V CA 1.530 63.804 62.300 -0.044 0.000 1.024 68 V CB -0.620 31.202 31.823 -0.002 0.000 0.648 68 V HN 0.448 nan 8.190 nan 0.000 0.447 69 L N -0.569 120.684 121.223 0.050 0.000 2.156 69 L HA -0.126 4.213 4.340 -0.001 0.000 0.208 69 L C 2.586 179.565 176.870 0.181 0.000 1.095 69 L CA 1.678 56.616 54.840 0.163 0.000 0.770 69 L CB -0.968 41.163 42.059 0.121 0.000 0.914 69 L HN 0.368 nan 8.230 nan 0.000 0.439 70 T N 0.107 114.714 114.554 0.089 0.000 2.777 70 T HA -0.125 4.225 4.350 -0.001 0.000 0.266 70 T C 2.030 176.762 174.700 0.054 0.000 1.040 70 T CA 1.315 63.465 62.100 0.084 0.000 1.141 70 T CB -0.139 68.754 68.868 0.042 0.000 0.868 70 T HN 0.428 nan 8.240 nan 0.000 0.444 71 A N 1.122 123.956 122.820 0.022 0.000 1.930 71 A HA 0.035 4.354 4.320 -0.001 0.000 0.217 71 A C 2.209 179.747 177.584 -0.076 0.000 1.175 71 A CA 1.081 53.113 52.037 -0.008 0.000 0.627 71 A CB -0.667 18.336 19.000 0.004 0.000 0.815 71 A HN 0.404 nan 8.150 nan 0.000 0.443 72 L N -0.000 121.157 121.223 -0.109 0.000 2.109 72 L HA 0.072 4.411 4.340 -0.001 0.000 0.207 72 L C 2.318 178.967 176.870 -0.368 0.000 1.086 72 L CA 2.149 56.813 54.840 -0.293 0.000 0.760 72 L CB -1.010 40.883 42.059 -0.277 0.000 0.910 72 L HN 0.270 nan 8.230 nan 0.000 0.437 73 G N -1.020 107.677 108.800 -0.172 0.000 2.422 73 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.218 73 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.218 73 G C 1.567 176.355 174.900 -0.186 0.000 1.146 73 G CA 0.669 45.624 45.100 -0.240 0.000 0.769 73 G HN 0.602 nan 8.290 nan 0.000 0.547 74 A N 0.393 123.160 122.820 -0.088 0.000 1.969 74 A HA 0.170 4.490 4.320 -0.001 0.000 0.218 74 A C 2.339 179.870 177.584 -0.089 0.000 1.169 74 A CA 0.903 52.902 52.037 -0.062 0.000 0.635 74 A CB -0.232 18.755 19.000 -0.022 0.000 0.810 74 A HN 0.378 nan 8.150 nan 0.000 0.445 75 I N -0.499 119.994 120.570 -0.129 0.000 2.233 75 I HA -0.196 3.973 4.170 -0.001 0.000 0.243 75 I C 2.252 178.306 176.117 -0.105 0.000 1.093 75 I CA 0.902 62.148 61.300 -0.090 0.000 1.380 75 I CB -0.207 37.690 38.000 -0.173 0.000 1.067 75 I HN 0.266 nan 8.210 nan 0.000 0.413 76 L N 0.381 121.463 121.223 -0.234 0.000 2.131 76 L HA -0.203 4.136 4.340 -0.001 0.000 0.210 76 L C 2.328 179.051 176.870 -0.244 0.000 1.092 76 L CA 1.380 56.099 54.840 -0.202 0.000 0.759 76 L CB -0.493 41.315 42.059 -0.418 0.000 0.903 76 L HN 0.177 nan 8.230 nan 0.000 0.435 77 K N -0.368 119.900 120.400 -0.219 0.000 2.288 77 K HA -0.098 4.222 4.320 -0.001 0.000 0.201 77 K C 1.857 178.322 176.600 -0.226 0.000 1.048 77 K CA 0.516 56.695 56.287 -0.181 0.000 0.956 77 K CB 0.120 32.560 32.500 -0.100 0.000 0.746 77 K HN 0.049 nan 8.250 nan 0.000 0.461 78 K N 0.990 121.264 120.400 -0.210 0.000 2.362 78 K HA -0.039 4.280 4.320 -0.001 0.000 0.200 78 K C 0.132 176.518 176.600 -0.356 0.000 1.046 78 K CA 0.634 56.809 56.287 -0.187 0.000 0.952 78 K CB -0.041 32.423 32.500 -0.060 0.000 0.753 78 K HN 0.098 nan 8.250 nan 0.000 0.466 79 K N -0.554 119.366 120.400 -0.800 0.000 3.096 79 K HA -0.246 4.073 4.320 -0.001 0.000 0.266 79 K C 0.668 176.690 176.600 -0.963 0.000 1.043 79 K CA 0.257 55.501 56.287 -1.738 0.000 0.758 79 K CB -1.855 29.819 32.500 -1.377 0.000 1.260 79 K HN 0.473 nan 8.250 nan 0.000 0.481 80 G N -0.499 107.994 108.800 -0.512 0.000 2.279 80 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.223 80 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.223 80 G C -0.159 174.284 174.900 -0.762 0.000 1.015 80 G CA 0.236 45.099 45.100 -0.395 0.000 0.621 80 G HN 0.539 nan 8.290 nan 0.000 0.506 81 H N 1.448 120.276 119.070 -0.403 0.000 2.745 81 H HA 0.484 5.040 4.556 -0.000 0.000 0.235 81 H C 1.337 176.532 175.328 -0.222 0.000 1.815 81 H CA 0.434 56.305 56.048 -0.294 0.000 1.321 81 H CB -0.424 29.225 29.762 -0.188 0.000 1.716 81 H HN 0.761 nan 8.280 nan 0.000 0.546 82 H N -0.409 118.686 119.070 0.041 0.000 2.923 82 H HA 0.109 4.664 4.556 -0.002 0.000 0.268 82 H C 0.524 175.876 175.328 0.039 0.000 1.148 82 H CA -0.156 55.910 56.048 0.030 0.000 1.146 82 H CB 0.555 30.332 29.762 0.026 0.000 1.607 82 H HN 0.317 nan 8.280 nan 0.000 0.566 83 E N 2.689 123.013 120.200 0.206 0.000 2.113 83 E HA -0.273 4.076 4.350 -0.001 0.000 0.210 83 E C 2.396 179.072 176.600 0.127 0.000 1.040 83 E CA 2.049 58.553 56.400 0.174 0.000 0.847 83 E CB -0.501 29.251 29.700 0.088 0.000 0.755 83 E HN 0.591 nan 8.360 nan 0.000 0.459 84 A N 0.736 123.613 122.820 0.095 0.000 1.898 84 A HA -0.198 4.122 4.320 -0.001 0.000 0.216 84 A C 2.039 179.667 177.584 0.074 0.000 1.181 84 A CA 1.705 53.784 52.037 0.070 0.000 0.620 84 A CB -0.493 18.537 19.000 0.050 0.000 0.819 84 A HN 0.175 nan 8.150 nan 0.000 0.442 85 E N -0.441 119.811 120.200 0.087 0.000 2.153 85 E HA -0.112 4.238 4.350 -0.001 0.000 0.194 85 E C 1.690 178.333 176.600 0.072 0.000 0.988 85 E CA 0.693 57.137 56.400 0.073 0.000 0.811 85 E CB -0.283 29.461 29.700 0.073 0.000 0.746 85 E HN 0.430 nan 8.360 nan 0.000 0.466 86 L N 0.685 121.957 121.223 0.082 0.000 2.217 86 L HA -0.059 4.280 4.340 -0.001 0.000 0.211 86 L C 1.687 178.590 176.870 0.055 0.000 1.107 86 L CA 1.435 56.306 54.840 0.051 0.000 0.783 86 L CB -0.229 41.845 42.059 0.024 0.000 0.919 86 L HN -0.002 nan 8.230 nan 0.000 0.442 87 K N -0.075 120.364 120.400 0.066 0.000 1.991 87 K HA -0.149 4.170 4.320 -0.001 0.000 0.212 87 K C -0.394 176.248 176.600 0.070 0.000 1.049 87 K CA 1.885 58.210 56.287 0.063 0.000 0.932 87 K CB -1.296 31.238 32.500 0.056 0.000 0.717 87 K HN 0.310 nan 8.250 nan 0.000 0.441 88 P HA -0.181 nan 4.420 nan 0.000 0.217 88 P C 1.461 178.832 177.300 0.118 0.000 1.150 88 P CA 1.026 64.174 63.100 0.080 0.000 0.832 88 P CB 0.010 31.755 31.700 0.076 0.000 0.787 89 L N -0.024 121.268 121.223 0.114 0.000 2.056 89 L HA -0.065 4.274 4.340 -0.001 0.000 0.207 89 L C 2.283 179.260 176.870 0.179 0.000 1.078 89 L CA 2.224 57.140 54.840 0.127 0.000 0.749 89 L CB -1.530 40.555 42.059 0.044 0.000 0.901 89 L HN -0.065 nan 8.230 nan 0.000 0.433 90 A N -0.630 122.276 122.820 0.143 0.000 1.898 90 A HA -0.273 4.047 4.320 -0.001 0.000 0.216 90 A C 2.232 179.958 177.584 0.236 0.000 1.181 90 A CA 1.657 53.840 52.037 0.245 0.000 0.620 90 A CB -0.544 18.560 19.000 0.174 0.000 0.819 90 A HN 0.632 nan 8.150 nan 0.000 0.442 91 Q N 0.392 120.268 119.800 0.127 0.000 2.050 91 Q HA -0.180 4.159 4.340 -0.001 0.000 0.202 91 Q C 2.259 178.246 176.000 -0.022 0.000 0.980 91 Q CA 2.422 58.245 55.803 0.034 0.000 0.840 91 Q CB -0.218 28.530 28.738 0.016 0.000 0.898 91 Q HN 0.763 nan 8.270 nan 0.000 0.424 92 S N -0.893 114.836 115.700 0.048 0.000 2.402 92 S HA -0.157 4.313 4.470 -0.001 0.000 0.229 92 S C 1.445 175.899 174.600 -0.243 0.000 1.021 92 S CA 1.210 59.335 58.200 -0.125 0.000 0.974 92 S CB -0.450 62.740 63.200 -0.016 0.000 0.800 92 S HN 0.518 nan 8.310 nan 0.000 0.484 93 H N 1.353 120.429 119.070 0.009 0.000 2.502 93 H HA 0.481 5.037 4.556 -0.002 0.000 0.283 93 H C 2.277 177.480 175.328 -0.208 0.000 1.015 93 H CA 0.812 56.922 56.048 0.105 0.000 1.298 93 H CB -0.331 29.622 29.762 0.317 0.000 1.411 93 H HN 0.587 nan 8.280 nan 0.000 0.556 94 A N -0.683 121.934 122.820 -0.337 0.000 1.943 94 A HA -0.037 4.282 4.320 -0.001 0.000 0.213 94 A C 2.220 179.240 177.584 -0.941 0.000 1.181 94 A CA 1.593 52.984 52.037 -1.077 0.000 0.653 94 A CB -0.229 18.226 19.000 -0.909 0.000 0.833 94 A HN 0.423 nan 8.150 nan 0.000 0.451 95 T N -2.526 111.715 114.554 -0.522 0.000 2.985 95 T HA 0.151 4.501 4.350 -0.001 0.000 0.254 95 T C 1.505 175.996 174.700 -0.348 0.000 1.021 95 T CA 1.089 62.950 62.100 -0.399 0.000 0.957 95 T CB 0.020 68.734 68.868 -0.257 0.000 1.047 95 T HN 0.438 nan 8.240 nan 0.000 0.511 96 K N -0.802 119.337 120.400 -0.435 0.000 2.344 96 K HA 0.180 4.500 4.320 -0.001 0.000 0.200 96 K C 1.888 178.220 176.600 -0.447 0.000 1.132 96 K CA 0.319 56.335 56.287 -0.452 0.000 0.935 96 K CB 0.103 32.261 32.500 -0.569 0.000 1.089 96 K HN 0.231 nan 8.250 nan 0.000 0.496 97 H N 0.589 119.491 119.070 -0.280 0.000 2.486 97 H HA 0.238 4.793 4.556 -0.001 0.000 0.287 97 H C -0.148 175.027 175.328 -0.255 0.000 1.010 97 H CA 0.594 56.466 56.048 -0.294 0.000 1.324 97 H CB 0.340 29.842 29.762 -0.433 0.000 1.446 97 H HN -0.000 nan 8.280 nan 0.000 0.537 98 K N 0.646 120.892 120.400 -0.257 0.000 4.326 98 K HA -0.099 4.220 4.320 -0.001 0.000 0.299 98 K C -1.417 175.135 176.600 -0.080 0.000 1.005 98 K CA 0.105 56.211 56.287 -0.301 0.000 0.935 98 K CB -1.380 31.011 32.500 -0.182 0.000 1.551 98 K HN 0.161 nan 8.250 nan 0.000 0.438 99 I N 2.726 123.298 120.570 0.004 0.000 2.354 99 I HA 0.307 4.477 4.170 -0.001 0.000 0.286 99 I C -1.842 174.428 176.117 0.256 0.000 1.007 99 I CA -2.813 58.576 61.300 0.148 0.000 1.167 99 I CB 0.918 39.116 38.000 0.332 0.000 1.320 99 I HN 0.091 nan 8.210 nan 0.000 0.458 100 P HA 0.204 nan 4.420 nan 0.000 0.272 100 P C 1.289 178.607 177.300 0.031 0.000 1.230 100 P CA -0.366 62.711 63.100 -0.039 0.000 0.788 100 P CB 1.468 32.960 31.700 -0.347 0.000 0.949 101 I N 0.718 121.306 120.570 0.031 0.000 2.286 101 I HA -0.228 3.942 4.170 -0.001 0.000 0.248 101 I C 2.181 178.224 176.117 -0.123 0.000 1.115 101 I CA 1.760 63.029 61.300 -0.052 0.000 1.392 101 I CB -1.115 36.826 38.000 -0.099 0.000 1.065 101 I HN 0.454 nan 8.210 nan 0.000 0.418 102 K N 1.131 121.413 120.400 -0.197 0.000 2.074 102 K HA -0.240 4.079 4.320 -0.001 0.000 0.209 102 K C 2.096 178.368 176.600 -0.547 0.000 1.048 102 K CA 1.779 57.844 56.287 -0.370 0.000 0.926 102 K CB -0.477 31.813 32.500 -0.350 0.000 0.713 102 K HN 0.152 nan 8.250 nan 0.000 0.444 103 Y N 0.697 120.730 120.300 -0.444 0.000 2.274 103 Y HA -0.069 4.481 4.550 -0.001 0.000 0.290 103 Y C 1.966 177.825 175.900 -0.069 0.000 1.145 103 Y CA 0.774 58.720 58.100 -0.257 0.000 1.203 103 Y CB -0.537 37.962 38.460 0.064 0.000 0.984 103 Y HN 0.017 nan 8.280 nan 0.000 0.533 104 L N -0.517 120.776 121.223 0.117 0.000 2.141 104 L HA -0.181 4.158 4.340 -0.001 0.000 0.209 104 L C 2.202 179.126 176.870 0.089 0.000 1.094 104 L CA 1.263 56.182 54.840 0.131 0.000 0.763 104 L CB -0.542 41.544 42.059 0.046 0.000 0.908 104 L HN 0.192 nan 8.230 nan 0.000 0.437 105 E N 0.000 120.185 120.200 -0.026 0.000 2.051 105 E HA -0.208 4.141 4.350 -0.001 0.000 0.192 105 E C 2.183 178.872 176.600 0.149 0.000 0.991 105 E CA 1.278 57.688 56.400 0.016 0.000 0.799 105 E CB -0.113 29.542 29.700 -0.076 0.000 0.748 105 E HN 0.307 nan 8.360 nan 0.000 0.449 106 F N 0.731 120.680 119.950 -0.002 0.000 2.126 106 F HA -0.173 4.353 4.527 -0.001 0.000 0.299 106 F C 2.319 178.139 175.800 0.033 0.000 1.096 106 F CA 0.681 58.621 58.000 -0.101 0.000 1.255 106 F CB -0.808 37.966 39.000 -0.376 0.000 0.997 106 F HN 0.049 nan 8.300 nan 0.000 0.479 107 I N -1.005 119.726 120.570 0.269 0.000 2.546 107 I HA -0.232 3.938 4.170 -0.001 0.000 0.255 107 I C 2.166 178.391 176.117 0.180 0.000 1.163 107 I CA 0.780 62.201 61.300 0.202 0.000 1.457 107 I CB -0.185 37.938 38.000 0.205 0.000 1.092 107 I HN -0.005 nan 8.210 nan 0.000 0.434 108 S N 0.374 116.186 115.700 0.187 0.000 2.383 108 S HA -0.232 4.237 4.470 -0.001 0.000 0.227 108 S C 1.841 176.547 174.600 0.177 0.000 1.026 108 S CA 1.514 59.817 58.200 0.170 0.000 0.981 108 S CB -0.225 63.072 63.200 0.162 0.000 0.818 108 S HN 0.566 nan 8.310 nan 0.000 0.472 109 E N 1.352 121.669 120.200 0.194 0.000 2.072 109 E HA -0.123 4.227 4.350 -0.001 0.000 0.191 109 E C 2.067 178.783 176.600 0.194 0.000 0.985 109 E CA 1.020 57.538 56.400 0.198 0.000 0.801 109 E CB -0.232 29.605 29.700 0.229 0.000 0.750 109 E HN 0.466 nan 8.360 nan 0.000 0.452 110 A N 0.992 123.915 122.820 0.172 0.000 1.930 110 A HA -0.090 4.230 4.320 -0.001 0.000 0.217 110 A C 2.140 179.817 177.584 0.156 0.000 1.175 110 A CA 0.966 53.084 52.037 0.136 0.000 0.627 110 A CB -0.464 18.579 19.000 0.071 0.000 0.815 110 A HN 0.322 nan 8.150 nan 0.000 0.443 111 I N -0.448 120.212 120.570 0.150 0.000 2.252 111 I HA -0.230 3.939 4.170 -0.001 0.000 0.245 111 I C 2.231 178.427 176.117 0.132 0.000 1.102 111 I CA 1.206 62.593 61.300 0.143 0.000 1.385 111 I CB -0.217 37.879 38.000 0.160 0.000 1.064 111 I HN 0.282 nan 8.210 nan 0.000 0.414 112 I N -0.095 120.586 120.570 0.185 0.000 2.315 112 I HA -0.329 3.840 4.170 -0.001 0.000 0.248 112 I C 2.596 178.836 176.117 0.205 0.000 1.117 112 I CA 1.415 62.860 61.300 0.242 0.000 1.404 112 I CB -0.441 37.734 38.000 0.293 0.000 1.071 112 I HN 0.309 nan 8.210 nan 0.000 0.419 113 H N 0.448 119.586 119.070 0.113 0.000 2.326 113 H HA -0.133 4.422 4.556 -0.001 0.000 0.301 113 H C 2.168 177.549 175.328 0.089 0.000 1.081 113 H CA 2.034 58.143 56.048 0.101 0.000 1.334 113 H CB -0.054 29.745 29.762 0.061 0.000 1.385 113 H HN 0.020 nan 8.280 nan 0.000 0.504 114 V N 0.877 120.844 119.914 0.089 0.000 2.343 114 V HA -0.242 3.877 4.120 -0.001 0.000 0.247 114 V C 2.648 178.700 176.094 -0.070 0.000 1.051 114 V CA 1.755 64.064 62.300 0.016 0.000 1.036 114 V CB -0.579 31.289 31.823 0.075 0.000 0.654 114 V HN 0.438 nan 8.190 nan 0.000 0.451 115 L N -0.458 120.686 121.223 -0.131 0.000 2.046 115 L HA -0.213 4.126 4.340 -0.001 0.000 0.208 115 L C 2.588 179.265 176.870 -0.322 0.000 1.077 115 L CA 2.212 56.867 54.840 -0.308 0.000 0.747 115 L CB -0.916 40.569 42.059 -0.957 0.000 0.896 115 L HN 0.473 nan 8.230 nan 0.000 0.432 116 H N 0.109 119.005 119.070 -0.289 0.000 2.353 116 H HA -0.135 4.421 4.556 -0.000 0.000 0.300 116 H C 2.351 177.637 175.328 -0.071 0.000 1.090 116 H CA 1.962 58.041 56.048 0.052 0.000 1.327 116 H CB 0.169 30.028 29.762 0.161 0.000 1.383 116 H HN 0.170 nan 8.280 nan 0.000 0.508 117 S N 0.131 115.738 115.700 -0.155 0.000 2.371 117 S HA -0.035 4.434 4.470 -0.001 0.000 0.224 117 S C 2.040 176.488 174.600 -0.254 0.000 1.029 117 S CA 0.986 59.052 58.200 -0.223 0.000 0.978 117 S CB 0.000 63.082 63.200 -0.198 0.000 0.833 117 S HN 0.437 nan 8.310 nan 0.000 0.466 118 R N 0.250 120.562 120.500 -0.313 0.000 2.161 118 R HA 0.105 4.444 4.340 -0.001 0.000 0.213 118 R C 0.140 175.996 176.300 -0.740 0.000 1.055 118 R CA 0.741 56.518 56.100 -0.538 0.000 0.996 118 R CB 0.067 29.942 30.300 -0.708 0.000 0.901 118 R HN 0.464 nan 8.270 nan 0.000 0.456 119 H N -0.073 118.945 119.070 -0.086 0.000 2.471 119 H HA 0.194 4.749 4.556 -0.001 0.000 0.234 119 H C -1.901 173.439 175.328 0.020 0.000 1.388 119 H CA -1.751 54.276 56.048 -0.034 0.000 1.198 119 H CB 1.085 30.822 29.762 -0.042 0.000 1.714 119 H HN 0.073 nan 8.280 nan 0.000 0.536 120 P HA -0.094 nan 4.420 nan 0.000 0.220 120 P C 1.718 179.067 177.300 0.081 0.000 1.148 120 P CA 1.056 64.155 63.100 -0.002 0.000 0.803 120 P CB 0.108 31.740 31.700 -0.113 0.000 0.782 121 G N -0.414 108.442 108.800 0.093 0.000 2.464 121 G HA2 -0.140 3.819 3.960 -0.001 0.000 0.217 121 G HA3 -0.140 3.819 3.960 -0.001 0.000 0.217 121 G C 1.251 176.246 174.900 0.157 0.000 1.138 121 G CA 0.254 45.415 45.100 0.102 0.000 0.793 121 G HN 0.320 nan 8.290 nan 0.000 0.539 122 N N -1.068 117.767 118.700 0.225 0.000 2.230 122 N HA 0.225 4.964 4.740 -0.001 0.000 0.202 122 N C -0.525 175.204 175.510 0.364 0.000 1.119 122 N CA -0.287 52.933 53.050 0.284 0.000 0.851 122 N CB 0.363 39.001 38.487 0.252 0.000 0.990 122 N HN 0.178 nan 8.380 nan 0.000 0.497 123 F N 0.842 120.864 119.950 0.121 0.000 2.623 123 F HA 0.469 4.996 4.527 -0.001 0.000 0.361 123 F C 0.857 176.728 175.800 0.119 0.000 1.469 123 F CA -0.970 57.106 58.000 0.127 0.000 1.126 123 F CB -0.159 38.934 39.000 0.155 0.000 1.221 123 F HN -0.156 nan 8.300 nan 0.000 0.536 124 G N 0.483 109.305 108.800 0.037 0.000 2.525 124 G HA2 0.327 4.286 3.960 -0.001 0.000 0.276 124 G HA3 0.327 4.286 3.960 -0.001 0.000 0.276 124 G C 1.116 175.939 174.900 -0.128 0.000 1.388 124 G CA 0.101 45.195 45.100 -0.009 0.000 1.050 124 G HN 0.473 nan 8.290 nan 0.000 0.520 125 A N -0.908 121.863 122.820 -0.082 0.000 1.898 125 A HA -0.018 4.301 4.320 -0.001 0.000 0.216 125 A C 2.016 179.514 177.584 -0.143 0.000 1.181 125 A CA 2.148 54.118 52.037 -0.111 0.000 0.620 125 A CB -0.450 18.515 19.000 -0.059 0.000 0.819 125 A HN 0.491 nan 8.150 nan 0.000 0.442 126 D N 0.130 120.467 120.400 -0.106 0.000 2.144 126 D HA -0.023 4.616 4.640 -0.001 0.000 0.200 126 D C 2.171 178.392 176.300 -0.133 0.000 0.978 126 D CA 1.465 55.406 54.000 -0.099 0.000 0.833 126 D CB -0.380 40.382 40.800 -0.064 0.000 0.961 126 D HN 0.419 nan 8.370 nan 0.000 0.470 127 A N 0.624 123.350 122.820 -0.157 0.000 1.969 127 A HA -0.192 4.127 4.320 -0.001 0.000 0.218 127 A C 2.117 179.469 177.584 -0.387 0.000 1.169 127 A CA 1.514 53.454 52.037 -0.162 0.000 0.635 127 A CB -0.551 18.417 19.000 -0.053 0.000 0.810 127 A HN 0.241 nan 8.150 nan 0.000 0.445 128 Q N -0.541 118.842 119.800 -0.694 0.000 2.123 128 Q HA -0.050 4.289 4.340 -0.001 0.000 0.199 128 Q C 1.976 177.813 176.000 -0.273 0.000 0.966 128 Q CA 1.405 56.724 55.803 -0.806 0.000 0.845 128 Q CB -0.480 27.807 28.738 -0.751 0.000 0.907 128 Q HN 0.534 nan 8.270 nan 0.000 0.439 129 G N 0.216 108.894 108.800 -0.203 0.000 2.408 129 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.217 129 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.217 129 G C 1.416 176.250 174.900 -0.111 0.000 1.150 129 G CA 0.740 45.767 45.100 -0.120 0.000 0.776 129 G HN 0.476 nan 8.290 nan 0.000 0.542 130 A N 0.254 123.000 122.820 -0.124 0.000 1.897 130 A HA 0.095 4.414 4.320 -0.001 0.000 0.215 130 A C 2.283 179.798 177.584 -0.116 0.000 1.181 130 A CA 2.069 54.022 52.037 -0.140 0.000 0.620 130 A CB -0.328 18.598 19.000 -0.124 0.000 0.821 130 A HN 0.378 nan 8.150 nan 0.000 0.443 131 M N 0.698 120.287 119.600 -0.017 0.000 2.117 131 M HA -0.125 4.354 4.480 -0.001 0.000 0.262 131 M C 1.697 178.027 176.300 0.050 0.000 1.065 131 M CA 2.238 57.587 55.300 0.082 0.000 1.114 131 M CB -0.817 31.977 32.600 0.324 0.000 1.361 131 M HN 0.505 nan 8.290 nan 0.000 0.408 132 N N -0.072 118.649 118.700 0.036 0.000 2.104 132 N HA -0.213 4.526 4.740 -0.001 0.000 0.190 132 N C 1.716 177.223 175.510 -0.005 0.000 1.024 132 N CA 1.846 54.917 53.050 0.035 0.000 0.853 132 N CB -0.188 38.310 38.487 0.018 0.000 1.008 132 N HN 0.455 nan 8.380 nan 0.000 0.424 133 K N -0.476 119.888 120.400 -0.060 0.000 2.057 133 K HA -0.019 4.300 4.320 -0.001 0.000 0.207 133 K C 1.867 178.409 176.600 -0.097 0.000 1.049 133 K CA 1.246 57.478 56.287 -0.090 0.000 0.931 133 K CB -0.272 32.134 32.500 -0.155 0.000 0.714 133 K HN 0.302 nan 8.250 nan 0.000 0.440 134 A N 0.644 123.377 122.820 -0.145 0.000 1.930 134 A HA -0.106 4.214 4.320 -0.001 0.000 0.217 134 A C 1.999 179.618 177.584 0.058 0.000 1.175 134 A CA 1.190 53.162 52.037 -0.108 0.000 0.627 134 A CB -0.461 18.455 19.000 -0.139 0.000 0.815 134 A HN 0.270 nan 8.150 nan 0.000 0.443 135 L N -0.991 120.268 121.223 0.059 0.000 2.179 135 L HA -0.106 4.234 4.340 -0.001 0.000 0.208 135 L C 2.505 179.473 176.870 0.164 0.000 1.096 135 L CA 1.013 55.935 54.840 0.136 0.000 0.779 135 L CB -0.478 41.650 42.059 0.115 0.000 0.922 135 L HN 0.452 nan 8.230 nan 0.000 0.443 136 E N 0.163 120.412 120.200 0.081 0.000 2.072 136 E HA -0.253 4.097 4.350 -0.001 0.000 0.191 136 E C 2.091 178.720 176.600 0.048 0.000 0.985 136 E CA 1.063 57.491 56.400 0.047 0.000 0.801 136 E CB -0.121 29.588 29.700 0.015 0.000 0.750 136 E HN 0.231 nan 8.360 nan 0.000 0.452 137 L N 0.951 122.220 121.223 0.076 0.000 1.989 137 L HA -0.206 4.134 4.340 -0.001 0.000 0.211 137 L C 2.188 179.142 176.870 0.140 0.000 1.071 137 L CA 1.704 56.614 54.840 0.116 0.000 0.749 137 L CB -0.787 41.381 42.059 0.180 0.000 0.890 137 L HN 0.102 nan 8.230 nan 0.000 0.431 138 F N 0.564 120.512 119.950 -0.003 0.000 2.065 138 F HA -0.274 4.253 4.527 0.000 0.000 0.298 138 F C 2.595 178.312 175.800 -0.138 0.000 1.112 138 F CA 2.094 60.016 58.000 -0.130 0.000 1.212 138 F CB -0.465 38.456 39.000 -0.131 0.000 0.975 138 F HN 0.051 nan 8.300 nan 0.000 0.476 139 R N 0.289 120.617 120.500 -0.287 0.000 2.081 139 R HA -0.200 4.139 4.340 -0.001 0.000 0.235 139 R C 2.415 178.521 176.300 -0.323 0.000 1.131 139 R CA 1.820 57.674 56.100 -0.410 0.000 0.960 139 R CB -0.478 29.724 30.300 -0.164 0.000 0.856 139 R HN 0.361 nan 8.270 nan 0.000 0.436 140 K N 0.801 121.098 120.400 -0.172 0.000 2.026 140 K HA -0.174 4.145 4.320 -0.001 0.000 0.208 140 K C 1.270 177.788 176.600 -0.137 0.000 1.048 140 K CA 2.089 58.302 56.287 -0.123 0.000 0.929 140 K CB 0.006 32.475 32.500 -0.051 0.000 0.713 140 K HN -0.021 nan 8.250 nan 0.000 0.439 141 D N 0.695 121.022 120.400 -0.122 0.000 2.144 141 D HA -0.106 4.534 4.640 -0.001 0.000 0.200 141 D C 1.891 178.069 176.300 -0.204 0.000 0.978 141 D CA 0.797 54.745 54.000 -0.087 0.000 0.833 141 D CB 0.025 40.855 40.800 0.051 0.000 0.961 141 D HN 0.206 nan 8.370 nan 0.000 0.470 142 I N 0.889 121.210 120.570 -0.415 0.000 2.252 142 I HA -0.196 3.973 4.170 -0.001 0.000 0.245 142 I C 2.314 178.138 176.117 -0.489 0.000 1.102 142 I CA 0.765 61.755 61.300 -0.517 0.000 1.385 142 I CB -0.794 36.692 38.000 -0.857 0.000 1.064 142 I HN -0.083 nan 8.210 nan 0.000 0.414 143 A N 0.843 123.397 122.820 -0.445 0.000 1.978 143 A HA -0.171 4.149 4.320 -0.001 0.000 0.220 143 A C 2.524 180.055 177.584 -0.088 0.000 1.170 143 A CA 1.941 53.807 52.037 -0.285 0.000 0.636 143 A CB -0.632 18.250 19.000 -0.196 0.000 0.810 143 A HN 0.451 nan 8.150 nan 0.000 0.448 144 A N -0.626 122.144 122.820 -0.083 0.000 1.930 144 A HA -0.064 4.256 4.320 -0.001 0.000 0.217 144 A C 2.013 179.611 177.584 0.024 0.000 1.175 144 A CA 1.927 53.952 52.037 -0.019 0.000 0.627 144 A CB -0.268 18.719 19.000 -0.022 0.000 0.815 144 A HN 0.350 nan 8.150 nan 0.000 0.443 145 K N -0.805 119.607 120.400 0.019 0.000 2.103 145 K HA -0.018 4.301 4.320 -0.001 0.000 0.204 145 K C 1.678 178.397 176.600 0.198 0.000 1.052 145 K CA 0.983 57.318 56.287 0.080 0.000 0.945 145 K CB -0.729 31.806 32.500 0.059 0.000 0.722 145 K HN 0.519 nan 8.250 nan 0.000 0.443 146 Y N 1.591 121.903 120.300 0.020 0.000 2.165 146 Y HA -0.180 4.368 4.550 -0.002 0.000 0.286 146 Y C 2.138 178.077 175.900 0.066 0.000 1.155 146 Y CA 0.931 59.082 58.100 0.085 0.000 1.164 146 Y CB -0.423 38.106 38.460 0.114 0.000 0.978 146 Y HN 0.056 nan 8.280 nan 0.000 0.513 147 K N 0.448 120.963 120.400 0.191 0.000 2.057 147 K HA -0.211 4.108 4.320 -0.001 0.000 0.207 147 K C 1.876 178.516 176.600 0.066 0.000 1.049 147 K CA 1.721 58.062 56.287 0.088 0.000 0.931 147 K CB -0.133 32.396 32.500 0.049 0.000 0.714 147 K HN 0.426 nan 8.250 nan 0.000 0.440 148 E N 0.346 120.586 120.200 0.068 0.000 2.153 148 E HA -0.140 4.210 4.350 -0.001 0.000 0.194 148 E C 1.847 178.475 176.600 0.046 0.000 0.988 148 E CA 0.757 57.186 56.400 0.048 0.000 0.811 148 E CB 0.053 29.780 29.700 0.046 0.000 0.746 148 E HN 0.263 nan 8.360 nan 0.000 0.466 149 L N -0.881 120.381 121.223 0.064 0.000 2.492 149 L HA 0.118 4.457 4.340 -0.001 0.000 0.223 149 L C 1.321 178.207 176.870 0.027 0.000 1.132 149 L CA 0.458 55.322 54.840 0.040 0.000 0.850 149 L CB 0.178 42.260 42.059 0.038 0.000 0.966 149 L HN 0.296 nan 8.230 nan 0.000 0.454 150 G N -1.066 107.761 108.800 0.046 0.000 2.131 150 G HA2 -0.349 3.610 3.960 -0.001 0.000 0.201 150 G HA3 -0.349 3.610 3.960 -0.001 0.000 0.201 150 G C 0.193 175.137 174.900 0.074 0.000 1.000 150 G CA 0.251 45.374 45.100 0.038 0.000 0.680 150 G HN 0.309 nan 8.290 nan 0.000 0.514 151 Y N -0.177 120.062 120.300 -0.101 0.000 2.678 151 Y HA 0.437 4.988 4.550 0.002 0.000 0.274 151 Y C 1.195 177.031 175.900 -0.108 0.000 1.114 151 Y CA 1.125 59.125 58.100 -0.165 0.000 1.274 151 Y CB 0.328 38.573 38.460 -0.359 0.000 1.438 151 Y HN 0.224 nan 8.280 nan 0.000 0.493 152 Q N 1.979 121.734 119.800 -0.075 0.000 2.407 152 Q HA -0.124 4.216 4.340 -0.001 0.000 0.367 152 Q C -0.254 175.444 176.000 -0.502 0.000 1.337 152 Q CA 0.997 56.718 55.803 -0.138 0.000 1.105 152 Q CB -1.260 27.430 28.738 -0.080 0.000 1.242 152 Q HN 0.733 nan 8.270 nan 0.000 0.311 153 G N 0.000 108.393 108.800 -0.679 0.000 5.446 153 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 153 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 153 G CA 0.000 44.624 45.100 -0.793 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925