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 2mye_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSEGEWQLV LHVWAKVEAD VAGHGQDILI RLFKSHPETL EKFDRFKHLK DATA SEQUENCE TEAEMKASED LKKHGVTVLT ALGAILKKKG HHEAELKPLA QSHATKHKIP DATA SEQUENCE IKYLEFISEA IIHVLHSRHP GDFGADAQGA MNKALELFRK DIAAKYKELG DATA SEQUENCE YQG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.062 176.094 -0.053 0.000 1.182 1 V CA 0.000 62.298 62.300 -0.002 0.000 1.235 1 V CB 0.000 31.834 31.823 0.018 0.000 1.184 2 L N 3.791 124.943 121.223 -0.119 0.000 2.397 2 L HA 0.689 5.030 4.340 0.002 0.000 0.271 2 L C 1.268 178.042 176.870 -0.160 0.000 1.148 2 L CA 1.053 55.686 54.840 -0.345 0.000 0.825 2 L CB 1.548 42.962 42.059 -1.075 0.000 1.117 2 L HN 1.128 nan 8.230 nan 0.000 0.456 3 S N 0.931 116.552 115.700 -0.133 0.000 2.634 3 S HA 0.131 4.602 4.470 0.002 0.000 0.261 3 S C 0.949 175.596 174.600 0.078 0.000 1.271 3 S CA -0.263 57.935 58.200 -0.004 0.000 0.985 3 S CB 0.723 63.913 63.200 -0.017 0.000 0.968 3 S HN 0.631 nan 8.310 nan 0.000 0.568 4 E N 0.851 121.137 120.200 0.143 0.000 2.106 4 E HA 0.069 4.420 4.350 0.002 0.000 0.192 4 E C 2.036 178.729 176.600 0.154 0.000 0.984 4 E CA 1.553 58.079 56.400 0.210 0.000 0.806 4 E CB -1.090 28.695 29.700 0.141 0.000 0.750 4 E HN 0.834 nan 8.360 nan 0.000 0.458 5 G N 0.076 108.919 108.800 0.073 0.000 2.422 5 G HA2 -0.245 3.716 3.960 0.002 0.000 0.218 5 G HA3 -0.245 3.716 3.960 0.002 0.000 0.218 5 G C 1.362 176.275 174.900 0.021 0.000 1.140 5 G CA 0.721 45.847 45.100 0.044 0.000 0.775 5 G HN 0.306 nan 8.290 nan 0.000 0.545 6 E N -0.484 119.690 120.200 -0.043 0.000 2.107 6 E HA -0.088 4.264 4.350 0.002 0.000 0.191 6 E C 2.125 178.665 176.600 -0.099 0.000 0.982 6 E CA 0.534 56.857 56.400 -0.128 0.000 0.809 6 E CB -0.171 29.369 29.700 -0.266 0.000 0.756 6 E HN 0.700 nan 8.360 nan 0.000 0.459 7 W N 1.549 122.862 121.300 0.022 0.000 2.363 7 W HA -0.164 4.501 4.660 0.008 0.000 0.296 7 W C 2.400 178.948 176.519 0.048 0.000 1.212 7 W CA 0.641 58.002 57.345 0.027 0.000 1.260 7 W CB 0.033 29.503 29.460 0.017 0.000 1.131 7 W HN 0.116 nan 8.180 nan 0.000 0.530 8 Q N 0.183 120.147 119.800 0.273 0.000 2.084 8 Q HA -0.210 4.131 4.340 0.002 0.000 0.202 8 Q C 2.166 178.281 176.000 0.192 0.000 0.978 8 Q CA 1.550 57.472 55.803 0.199 0.000 0.844 8 Q CB -0.578 28.237 28.738 0.129 0.000 0.898 8 Q HN 0.402 nan 8.270 nan 0.000 0.426 9 L N -0.336 120.972 121.223 0.142 0.000 2.083 9 L HA -0.186 4.155 4.340 0.002 0.000 0.209 9 L C 2.313 179.315 176.870 0.221 0.000 1.083 9 L CA 0.730 55.657 54.840 0.146 0.000 0.752 9 L CB -0.437 41.663 42.059 0.068 0.000 0.899 9 L HN 0.101 nan 8.230 nan 0.000 0.433 10 V N 0.010 120.050 119.914 0.210 0.000 2.307 10 V HA -0.259 3.862 4.120 0.002 0.000 0.245 10 V C 2.255 178.526 176.094 0.295 0.000 1.045 10 V CA 1.605 64.058 62.300 0.254 0.000 1.024 10 V CB -0.289 31.677 31.823 0.239 0.000 0.651 10 V HN 0.355 nan 8.190 nan 0.000 0.449 11 L N -0.909 120.486 121.223 0.286 0.000 2.313 11 L HA -0.073 4.268 4.340 0.002 0.000 0.214 11 L C 2.449 179.449 176.870 0.216 0.000 1.119 11 L CA 1.054 56.045 54.840 0.252 0.000 0.809 11 L CB -0.637 41.540 42.059 0.197 0.000 0.933 11 L HN 0.448 nan 8.230 nan 0.000 0.449 12 H N 0.077 119.232 119.070 0.141 0.000 2.326 12 H HA -0.122 4.435 4.556 0.002 0.000 0.301 12 H C 2.038 177.399 175.328 0.055 0.000 1.081 12 H CA 1.866 57.968 56.048 0.089 0.000 1.334 12 H CB 0.133 29.943 29.762 0.079 0.000 1.385 12 H HN 0.022 nan 8.280 nan 0.000 0.504 13 V N -0.130 119.848 119.914 0.107 0.000 2.427 13 V HA -0.233 3.888 4.120 0.002 0.000 0.248 13 V C 2.387 178.377 176.094 -0.172 0.000 1.051 13 V CA 1.626 63.894 62.300 -0.053 0.000 1.048 13 V CB -0.861 31.015 31.823 0.088 0.000 0.666 13 V HN 0.606 nan 8.190 nan 0.000 0.456 14 W N 1.116 122.323 121.300 -0.154 0.000 2.374 14 W HA -0.190 4.470 4.660 0.001 0.000 0.288 14 W C 2.446 178.831 176.519 -0.223 0.000 1.218 14 W CA 1.754 58.987 57.345 -0.186 0.000 1.245 14 W CB -0.070 29.335 29.460 -0.091 0.000 1.126 14 W HN 0.335 nan 8.180 nan 0.000 0.545 15 A N 0.601 123.362 122.820 -0.098 0.000 2.070 15 A HA -0.203 4.119 4.320 0.002 0.000 0.220 15 A C 1.902 179.307 177.584 -0.298 0.000 1.159 15 A CA 1.454 53.392 52.037 -0.164 0.000 0.656 15 A CB -0.461 18.463 19.000 -0.126 0.000 0.800 15 A HN 0.052 nan 8.150 nan 0.000 0.453 16 K N -0.345 119.804 120.400 -0.418 0.000 2.062 16 K HA 0.024 4.345 4.320 0.002 0.000 0.205 16 K C 1.910 178.185 176.600 -0.542 0.000 1.051 16 K CA 1.123 57.135 56.287 -0.458 0.000 0.941 16 K CB -1.184 30.900 32.500 -0.694 0.000 0.719 16 K HN 0.305 nan 8.250 nan 0.000 0.440 17 V N 2.106 121.502 119.914 -0.863 0.000 2.392 17 V HA -0.211 3.910 4.120 0.002 0.000 0.249 17 V C 1.928 177.504 176.094 -0.863 0.000 1.059 17 V CA 1.688 63.238 62.300 -1.250 0.000 1.051 17 V CB -0.439 30.333 31.823 -1.751 0.000 0.658 17 V HN 0.390 nan 8.190 nan 0.000 0.455 18 E N -0.107 119.705 120.200 -0.647 0.000 2.418 18 E HA -0.059 4.292 4.350 0.002 0.000 0.197 18 E C 2.157 178.635 176.600 -0.205 0.000 1.026 18 E CA 0.766 56.947 56.400 -0.364 0.000 0.862 18 E CB -0.155 29.408 29.700 -0.228 0.000 0.799 18 E HN 0.629 nan 8.360 nan 0.000 0.518 19 A N 1.340 124.047 122.820 -0.190 0.000 2.121 19 A HA -0.122 4.199 4.320 0.002 0.000 0.218 19 A C 0.953 178.514 177.584 -0.037 0.000 1.154 19 A CA 1.035 53.022 52.037 -0.085 0.000 0.679 19 A CB 0.294 19.262 19.000 -0.052 0.000 0.795 19 A HN 0.103 nan 8.150 nan 0.000 0.458 20 D N -1.564 118.821 120.400 -0.025 0.000 2.934 20 D HA 0.245 4.886 4.640 0.002 0.000 0.249 20 D C 0.592 176.951 176.300 0.098 0.000 1.293 20 D CA -0.220 53.813 54.000 0.056 0.000 0.812 20 D CB 0.122 40.984 40.800 0.103 0.000 1.439 20 D HN -0.129 nan 8.370 nan 0.000 0.555 21 V N 1.292 121.189 119.914 -0.028 0.000 2.343 21 V HA -0.146 3.975 4.120 0.002 0.000 0.247 21 V C 2.555 178.657 176.094 0.013 0.000 1.051 21 V CA 2.239 64.502 62.300 -0.061 0.000 1.036 21 V CB -0.572 31.217 31.823 -0.057 0.000 0.654 21 V HN 0.549 nan 8.190 nan 0.000 0.451 22 A N 0.346 123.175 122.820 0.015 0.000 1.968 22 A HA 0.000 4.322 4.320 0.002 0.000 0.217 22 A C 2.372 179.956 177.584 -0.000 0.000 1.169 22 A CA 1.692 53.735 52.037 0.010 0.000 0.638 22 A CB -0.968 18.035 19.000 0.005 0.000 0.812 22 A HN 0.520 nan 8.150 nan 0.000 0.446 23 G N -1.384 107.414 108.800 -0.003 0.000 2.403 23 G HA2 -0.137 3.824 3.960 0.002 0.000 0.216 23 G HA3 -0.137 3.824 3.960 0.002 0.000 0.216 23 G C 1.356 176.195 174.900 -0.101 0.000 1.154 23 G CA 1.095 46.154 45.100 -0.067 0.000 0.784 23 G HN 0.662 nan 8.290 nan 0.000 0.538 24 H N 0.205 119.214 119.070 -0.102 0.000 2.353 24 H HA 0.020 4.577 4.556 0.001 0.000 0.300 24 H C 2.812 178.081 175.328 -0.098 0.000 1.090 24 H CA 1.464 57.443 56.048 -0.115 0.000 1.327 24 H CB -0.195 29.467 29.762 -0.167 0.000 1.383 24 H HN 0.352 nan 8.280 nan 0.000 0.508 25 G N -0.112 108.716 108.800 0.047 0.000 2.402 25 G HA2 -0.244 3.717 3.960 0.002 0.000 0.216 25 G HA3 -0.244 3.717 3.960 0.002 0.000 0.216 25 G C 1.518 176.382 174.900 -0.059 0.000 1.162 25 G CA 0.453 45.554 45.100 0.000 0.000 0.777 25 G HN 0.374 nan 8.290 nan 0.000 0.539 26 Q N 0.061 119.821 119.800 -0.067 0.000 2.030 26 Q HA -0.140 4.202 4.340 0.002 0.000 0.204 26 Q C 2.271 178.197 176.000 -0.123 0.000 0.986 26 Q CA 1.600 57.341 55.803 -0.104 0.000 0.843 26 Q CB -0.131 28.555 28.738 -0.086 0.000 0.904 26 Q HN 0.337 nan 8.270 nan 0.000 0.420 27 D N 0.269 120.605 120.400 -0.107 0.000 2.144 27 D HA -0.134 4.507 4.640 0.002 0.000 0.199 27 D C 1.817 178.061 176.300 -0.094 0.000 0.984 27 D CA 0.963 54.902 54.000 -0.101 0.000 0.834 27 D CB -0.158 40.574 40.800 -0.113 0.000 0.955 27 D HN 0.264 nan 8.370 nan 0.000 0.465 28 I N 0.287 120.806 120.570 -0.085 0.000 2.233 28 I HA -0.192 3.979 4.170 0.002 0.000 0.243 28 I C 2.393 178.393 176.117 -0.195 0.000 1.093 28 I CA 0.580 61.833 61.300 -0.079 0.000 1.380 28 I CB -0.063 37.922 38.000 -0.026 0.000 1.067 28 I HN -0.027 nan 8.210 nan 0.000 0.413 29 L N 0.302 121.345 121.223 -0.300 0.000 2.046 29 L HA -0.217 4.124 4.340 0.002 0.000 0.208 29 L C 2.533 178.963 176.870 -0.734 0.000 1.077 29 L CA 1.546 55.992 54.840 -0.655 0.000 0.747 29 L CB -0.459 41.201 42.059 -0.665 0.000 0.896 29 L HN 0.244 nan 8.230 nan 0.000 0.432 30 I N -0.433 119.923 120.570 -0.357 0.000 2.226 30 I HA -0.303 3.868 4.170 0.002 0.000 0.245 30 I C 2.834 178.867 176.117 -0.140 0.000 1.100 30 I CA 1.088 62.275 61.300 -0.187 0.000 1.374 30 I CB -0.292 37.642 38.000 -0.110 0.000 1.057 30 I HN 0.233 nan 8.210 nan 0.000 0.413 31 R N 1.010 121.427 120.500 -0.138 0.000 2.083 31 R HA -0.244 4.098 4.340 0.002 0.000 0.237 31 R C 2.364 178.608 176.300 -0.094 0.000 1.137 31 R CA 1.755 57.794 56.100 -0.101 0.000 0.951 31 R CB -0.396 29.866 30.300 -0.063 0.000 0.851 31 R HN 0.221 nan 8.270 nan 0.000 0.434 32 L N 0.096 121.240 121.223 -0.131 0.000 2.012 32 L HA -0.151 4.190 4.340 0.002 0.000 0.210 32 L C 1.828 178.731 176.870 0.054 0.000 1.073 32 L CA 1.836 56.648 54.840 -0.045 0.000 0.748 32 L CB -0.551 41.396 42.059 -0.186 0.000 0.891 32 L HN 0.149 nan 8.230 nan 0.000 0.431 33 F N -0.058 119.874 119.950 -0.029 0.000 2.259 33 F HA -0.040 4.488 4.527 0.002 0.000 0.298 33 F C 2.380 178.134 175.800 -0.076 0.000 1.088 33 F CA 0.923 58.897 58.000 -0.043 0.000 1.358 33 F CB -0.916 38.037 39.000 -0.079 0.000 1.040 33 F HN 0.098 nan 8.300 nan 0.000 0.505 34 K N -0.213 120.231 120.400 0.074 0.000 2.062 34 K HA -0.055 4.266 4.320 0.002 0.000 0.205 34 K C 2.160 178.683 176.600 -0.128 0.000 1.051 34 K CA 1.468 57.737 56.287 -0.029 0.000 0.941 34 K CB -0.259 32.210 32.500 -0.052 0.000 0.719 34 K HN 0.078 nan 8.250 nan 0.000 0.440 35 S N -0.032 115.544 115.700 -0.207 0.000 2.387 35 S HA -0.040 4.431 4.470 0.002 0.000 0.226 35 S C 0.459 174.591 174.600 -0.780 0.000 1.026 35 S CA 0.728 58.643 58.200 -0.474 0.000 0.972 35 S CB -0.034 62.852 63.200 -0.525 0.000 0.814 35 S HN 0.313 nan 8.310 nan 0.000 0.477 36 H N 0.143 119.093 119.070 -0.200 0.000 2.541 36 H HA 0.268 4.825 4.556 0.000 0.000 0.246 36 H C -2.380 172.888 175.328 -0.100 0.000 1.341 36 H CA -1.792 54.093 56.048 -0.271 0.000 1.469 36 H CB 1.006 30.437 29.762 -0.553 0.000 1.472 36 H HN 0.139 nan 8.280 nan 0.000 0.503 37 P HA -0.189 nan 4.420 nan 0.000 0.219 37 P C 1.785 179.109 177.300 0.041 0.000 1.146 37 P CA 1.032 64.145 63.100 0.020 0.000 0.808 37 P CB 0.429 32.122 31.700 -0.011 0.000 0.779 38 E N 0.146 120.374 120.200 0.046 0.000 2.209 38 E HA -0.198 4.153 4.350 0.002 0.000 0.196 38 E C 1.390 178.036 176.600 0.078 0.000 0.993 38 E CA 2.131 58.579 56.400 0.080 0.000 0.819 38 E CB -1.684 28.097 29.700 0.135 0.000 0.745 38 E HN 0.326 nan 8.360 nan 0.000 0.477 39 T N -0.581 113.984 114.554 0.018 0.000 2.915 39 T HA -0.085 4.267 4.350 0.002 0.000 0.269 39 T C 1.947 176.851 174.700 0.339 0.000 1.071 39 T CA 0.892 63.055 62.100 0.106 0.000 1.132 39 T CB -0.309 68.654 68.868 0.159 0.000 0.878 39 T HN 0.128 nan 8.240 nan 0.000 0.479 40 L N 1.336 122.642 121.223 0.138 0.000 2.141 40 L HA 0.158 4.499 4.340 0.002 0.000 0.209 40 L C 2.327 179.238 176.870 0.068 0.000 1.094 40 L CA 1.646 56.386 54.840 -0.165 0.000 0.763 40 L CB -0.922 40.896 42.059 -0.401 0.000 0.908 40 L HN 0.086 nan 8.230 nan 0.000 0.437 41 E N -0.234 120.017 120.200 0.084 0.000 2.401 41 E HA -0.160 4.191 4.350 0.002 0.000 0.199 41 E C 1.784 178.431 176.600 0.079 0.000 1.023 41 E CA 0.620 57.069 56.400 0.083 0.000 0.859 41 E CB -0.107 29.646 29.700 0.087 0.000 0.780 41 E HN 0.316 nan 8.360 nan 0.000 0.523 42 K N -0.638 119.810 120.400 0.081 0.000 2.432 42 K HA 0.019 4.340 4.320 0.002 0.000 0.196 42 K C -0.285 176.115 176.600 -0.333 0.000 1.038 42 K CA 0.212 56.430 56.287 -0.115 0.000 0.986 42 K CB 0.131 32.527 32.500 -0.173 0.000 0.782 42 K HN 0.102 nan 8.250 nan 0.000 0.485 43 F N 1.390 121.348 119.950 0.014 0.000 2.325 43 F HA 0.172 4.699 4.527 0.001 0.000 0.369 43 F C 1.062 176.789 175.800 -0.122 0.000 1.095 43 F CA -0.796 57.158 58.000 -0.078 0.000 1.082 43 F CB 1.207 40.186 39.000 -0.034 0.000 1.289 43 F HN -0.158 nan 8.300 nan 0.000 0.462 44 D N 1.797 122.189 120.400 -0.014 0.000 2.182 44 D HA -0.180 4.461 4.640 0.002 0.000 0.201 44 D C 2.218 178.498 176.300 -0.034 0.000 0.986 44 D CA 1.193 55.184 54.000 -0.015 0.000 0.847 44 D CB 0.034 40.816 40.800 -0.029 0.000 0.942 44 D HN 0.542 nan 8.370 nan 0.000 0.467 45 R N -0.204 120.194 120.500 -0.170 0.000 2.276 45 R HA -0.021 4.321 4.340 0.002 0.000 0.203 45 R C 0.889 177.071 176.300 -0.197 0.000 1.017 45 R CA 0.662 56.602 56.100 -0.266 0.000 1.010 45 R CB -0.266 29.720 30.300 -0.522 0.000 0.900 45 R HN 0.127 nan 8.270 nan 0.000 0.469 46 F N 0.977 120.949 119.950 0.036 0.000 2.706 46 F HA 0.402 4.931 4.527 0.002 0.000 0.313 46 F C 1.585 177.241 175.800 -0.241 0.000 1.096 46 F CA -0.945 56.948 58.000 -0.179 0.000 1.219 46 F CB 0.334 39.126 39.000 -0.347 0.000 1.051 46 F HN -0.184 nan 8.300 nan 0.000 0.568 47 K N 0.532 120.977 120.400 0.075 0.000 2.211 47 K HA -0.184 4.137 4.320 0.002 0.000 0.204 47 K C 1.894 178.499 176.600 0.008 0.000 1.047 47 K CA 1.513 57.815 56.287 0.025 0.000 0.935 47 K CB -0.533 32.001 32.500 0.058 0.000 0.728 47 K HN 0.504 nan 8.250 nan 0.000 0.452 48 H N 0.129 119.210 119.070 0.019 0.000 2.546 48 H HA 0.055 4.612 4.556 0.003 0.000 0.277 48 H C 0.463 175.797 175.328 0.010 0.000 1.004 48 H CA 0.045 56.102 56.048 0.013 0.000 1.231 48 H CB -0.484 29.289 29.762 0.018 0.000 1.382 48 H HN 0.021 nan 8.280 nan 0.000 0.580 49 L N 2.316 123.270 121.223 -0.449 0.000 2.369 49 L HA 0.114 4.455 4.340 0.002 0.000 0.279 49 L C 1.086 177.869 176.870 -0.145 0.000 1.108 49 L CA -0.151 54.500 54.840 -0.315 0.000 0.852 49 L CB 1.039 42.887 42.059 -0.351 0.000 1.169 49 L HN 0.071 nan 8.230 nan 0.000 0.452 50 K N 1.137 121.492 120.400 -0.075 0.000 2.370 50 K HA 0.144 4.465 4.320 0.002 0.000 0.194 50 K C 0.648 177.225 176.600 -0.038 0.000 1.070 50 K CA 0.383 56.643 56.287 -0.044 0.000 0.998 50 K CB 0.890 33.380 32.500 -0.016 0.000 0.911 50 K HN 0.750 nan 8.250 nan 0.000 0.533 51 T N -2.422 112.110 114.554 -0.037 0.000 2.907 51 T HA 0.239 4.590 4.350 0.002 0.000 0.290 51 T C 0.909 175.589 174.700 -0.033 0.000 1.066 51 T CA -0.808 61.275 62.100 -0.029 0.000 1.012 51 T CB 2.551 71.407 68.868 -0.020 0.000 1.184 51 T HN 0.033 nan 8.240 nan 0.000 0.522 52 E N 0.269 120.451 120.200 -0.029 0.000 2.150 52 E HA -0.041 4.311 4.350 0.002 0.000 0.193 52 E C 2.157 178.737 176.600 -0.033 0.000 0.985 52 E CA 1.107 57.488 56.400 -0.031 0.000 0.814 52 E CB -0.495 29.186 29.700 -0.031 0.000 0.752 52 E HN 0.750 nan 8.360 nan 0.000 0.466 53 A N 1.047 123.851 122.820 -0.027 0.000 1.930 53 A HA -0.194 4.127 4.320 0.002 0.000 0.217 53 A C 1.895 179.467 177.584 -0.021 0.000 1.175 53 A CA 1.513 53.536 52.037 -0.023 0.000 0.627 53 A CB -0.429 18.561 19.000 -0.016 0.000 0.815 53 A HN 0.324 nan 8.150 nan 0.000 0.443 54 E N -0.562 119.625 120.200 -0.022 0.000 2.110 54 E HA -0.164 4.187 4.350 0.002 0.000 0.193 54 E C 2.055 178.631 176.600 -0.041 0.000 0.988 54 E CA 1.372 57.760 56.400 -0.019 0.000 0.804 54 E CB -0.270 29.418 29.700 -0.021 0.000 0.745 54 E HN 0.668 nan 8.360 nan 0.000 0.458 55 M N 0.563 120.127 119.600 -0.060 0.000 2.099 55 M HA -0.150 4.332 4.480 0.002 0.000 0.262 55 M C 2.092 178.350 176.300 -0.071 0.000 1.067 55 M CA 1.393 56.644 55.300 -0.082 0.000 1.124 55 M CB -0.178 32.385 32.600 -0.060 0.000 1.353 55 M HN -0.076 nan 8.290 nan 0.000 0.410 56 K N 0.290 120.659 120.400 -0.053 0.000 2.209 56 K HA -0.069 4.252 4.320 0.002 0.000 0.204 56 K C 1.783 178.364 176.600 -0.032 0.000 1.048 56 K CA 1.294 57.553 56.287 -0.047 0.000 0.940 56 K CB -0.153 32.322 32.500 -0.042 0.000 0.729 56 K HN 0.308 nan 8.250 nan 0.000 0.451 57 A N 0.873 123.682 122.820 -0.019 0.000 2.238 57 A HA 0.018 4.339 4.320 0.002 0.000 0.210 57 A C 0.993 178.587 177.584 0.016 0.000 1.179 57 A CA -0.014 52.023 52.037 -0.000 0.000 0.827 57 A CB 0.221 19.225 19.000 0.008 0.000 0.856 57 A HN 0.118 nan 8.150 nan 0.000 0.488 58 S N 0.103 115.808 115.700 0.008 0.000 2.448 58 S HA 0.214 4.685 4.470 0.002 0.000 0.279 58 S C 0.902 175.533 174.600 0.051 0.000 1.195 58 S CA -0.172 58.055 58.200 0.044 0.000 1.051 58 S CB 0.811 64.025 63.200 0.024 0.000 0.948 58 S HN 0.431 nan 8.310 nan 0.000 0.493 59 E N 3.876 124.123 120.200 0.079 0.000 2.152 59 E HA -0.086 4.265 4.350 0.002 0.000 0.192 59 E C 1.271 177.956 176.600 0.141 0.000 0.983 59 E CA 1.478 57.928 56.400 0.084 0.000 0.818 59 E CB -0.104 29.642 29.700 0.076 0.000 0.758 59 E HN 0.828 nan 8.360 nan 0.000 0.467 60 D N -0.875 119.645 120.400 0.200 0.000 2.097 60 D HA -0.146 4.495 4.640 0.002 0.000 0.197 60 D C 1.795 178.358 176.300 0.438 0.000 0.984 60 D CA 0.821 55.025 54.000 0.338 0.000 0.826 60 D CB -0.155 40.850 40.800 0.342 0.000 0.973 60 D HN 0.231 nan 8.370 nan 0.000 0.460 61 L N 1.229 122.574 121.223 0.203 0.000 2.042 61 L HA -0.147 4.194 4.340 0.002 0.000 0.210 61 L C 2.082 178.939 176.870 -0.021 0.000 1.076 61 L CA 1.956 56.668 54.840 -0.214 0.000 0.749 61 L CB -0.871 40.901 42.059 -0.479 0.000 0.893 61 L HN -0.009 nan 8.230 nan 0.000 0.432 62 K N -0.612 119.802 120.400 0.024 0.000 2.057 62 K HA -0.227 4.094 4.320 0.002 0.000 0.207 62 K C 2.241 178.887 176.600 0.077 0.000 1.049 62 K CA 1.629 57.931 56.287 0.026 0.000 0.931 62 K CB -0.098 32.414 32.500 0.020 0.000 0.714 62 K HN 0.273 nan 8.250 nan 0.000 0.440 63 K N -0.702 119.783 120.400 0.142 0.000 2.097 63 K HA -0.149 4.172 4.320 0.002 0.000 0.206 63 K C 1.957 178.597 176.600 0.067 0.000 1.049 63 K CA 1.696 58.049 56.287 0.110 0.000 0.933 63 K CB -0.079 32.502 32.500 0.136 0.000 0.717 63 K HN 0.297 nan 8.250 nan 0.000 0.442 64 H N -1.289 117.865 119.070 0.141 0.000 2.462 64 H HA 0.019 4.576 4.556 0.002 0.000 0.292 64 H C 1.952 177.343 175.328 0.104 0.000 1.049 64 H CA 1.219 57.372 56.048 0.175 0.000 1.334 64 H CB -0.286 29.683 29.762 0.344 0.000 1.404 64 H HN 0.306 nan 8.280 nan 0.000 0.544 65 G N 0.055 108.930 108.800 0.125 0.000 2.422 65 G HA2 -0.205 3.756 3.960 0.002 0.000 0.218 65 G HA3 -0.205 3.756 3.960 0.002 0.000 0.218 65 G C 1.752 176.686 174.900 0.056 0.000 1.146 65 G CA 1.093 46.224 45.100 0.051 0.000 0.769 65 G HN 0.302 nan 8.290 nan 0.000 0.547 66 V N 0.927 120.869 119.914 0.047 0.000 2.407 66 V HA -0.180 3.941 4.120 0.002 0.000 0.248 66 V C 3.120 179.244 176.094 0.050 0.000 1.055 66 V CA 2.282 64.606 62.300 0.039 0.000 1.049 66 V CB -0.921 30.917 31.823 0.024 0.000 0.662 66 V HN 0.367 nan 8.190 nan 0.000 0.455 67 T N 0.172 114.749 114.554 0.040 0.000 2.684 67 T HA -0.180 4.172 4.350 0.002 0.000 0.267 67 T C 1.953 176.710 174.700 0.095 0.000 1.036 67 T CA 1.820 63.948 62.100 0.047 0.000 1.148 67 T CB -0.245 68.627 68.868 0.007 0.000 0.863 67 T HN 0.296 nan 8.240 nan 0.000 0.436 68 V N 1.433 121.420 119.914 0.121 0.000 2.295 68 V HA -0.088 4.033 4.120 0.002 0.000 0.246 68 V C 2.468 178.635 176.094 0.121 0.000 1.049 68 V CA 1.480 63.861 62.300 0.136 0.000 1.024 68 V CB -0.637 31.274 31.823 0.146 0.000 0.648 68 V HN 0.442 nan 8.190 nan 0.000 0.447 69 L N -0.496 120.810 121.223 0.137 0.000 2.217 69 L HA -0.105 4.236 4.340 0.002 0.000 0.211 69 L C 2.564 179.584 176.870 0.250 0.000 1.107 69 L CA 1.446 56.424 54.840 0.231 0.000 0.783 69 L CB -0.900 41.269 42.059 0.183 0.000 0.919 69 L HN 0.349 nan 8.230 nan 0.000 0.442 70 T N 0.054 114.698 114.554 0.151 0.000 2.821 70 T HA -0.111 4.240 4.350 0.002 0.000 0.267 70 T C 2.000 176.754 174.700 0.090 0.000 1.046 70 T CA 1.321 63.497 62.100 0.126 0.000 1.139 70 T CB -0.050 68.866 68.868 0.081 0.000 0.871 70 T HN 0.436 nan 8.240 nan 0.000 0.454 71 A N 0.905 123.770 122.820 0.075 0.000 1.930 71 A HA 0.128 4.449 4.320 0.002 0.000 0.215 71 A C 2.173 179.748 177.584 -0.015 0.000 1.176 71 A CA 0.826 52.891 52.037 0.047 0.000 0.632 71 A CB -0.617 18.430 19.000 0.078 0.000 0.819 71 A HN 0.391 nan 8.150 nan 0.000 0.445 72 L N 0.174 121.366 121.223 -0.052 0.000 2.056 72 L HA 0.037 4.378 4.340 0.002 0.000 0.207 72 L C 2.374 179.007 176.870 -0.395 0.000 1.078 72 L CA 2.181 56.868 54.840 -0.255 0.000 0.749 72 L CB -1.012 40.864 42.059 -0.306 0.000 0.901 72 L HN 0.295 nan 8.230 nan 0.000 0.433 73 G N -1.011 107.632 108.800 -0.261 0.000 2.418 73 G HA2 -0.274 3.688 3.960 0.002 0.000 0.217 73 G HA3 -0.274 3.688 3.960 0.002 0.000 0.217 73 G C 1.607 176.365 174.900 -0.236 0.000 1.158 73 G CA 0.780 45.642 45.100 -0.396 0.000 0.771 73 G HN 0.617 nan 8.290 nan 0.000 0.545 74 A N 0.485 123.250 122.820 -0.093 0.000 1.972 74 A HA 0.062 4.383 4.320 0.002 0.000 0.219 74 A C 2.380 179.915 177.584 -0.082 0.000 1.169 74 A CA 1.243 53.245 52.037 -0.057 0.000 0.635 74 A CB -0.289 18.704 19.000 -0.011 0.000 0.810 74 A HN 0.401 nan 8.150 nan 0.000 0.446 75 I N -0.465 120.039 120.570 -0.110 0.000 2.233 75 I HA -0.202 3.969 4.170 0.002 0.000 0.243 75 I C 2.288 178.353 176.117 -0.086 0.000 1.093 75 I CA 0.855 62.116 61.300 -0.066 0.000 1.380 75 I CB -0.268 37.688 38.000 -0.074 0.000 1.067 75 I HN 0.271 nan 8.210 nan 0.000 0.413 76 L N 0.478 121.569 121.223 -0.221 0.000 2.079 76 L HA -0.238 4.103 4.340 0.002 0.000 0.210 76 L C 2.236 178.961 176.870 -0.241 0.000 1.081 76 L CA 1.570 56.286 54.840 -0.206 0.000 0.752 76 L CB -0.589 41.207 42.059 -0.438 0.000 0.896 76 L HN 0.212 nan 8.230 nan 0.000 0.433 77 K N -0.451 119.820 120.400 -0.215 0.000 2.486 77 K HA -0.058 4.263 4.320 0.002 0.000 0.194 77 K C 1.712 178.186 176.600 -0.211 0.000 1.033 77 K CA 0.349 56.530 56.287 -0.176 0.000 1.004 77 K CB 0.200 32.641 32.500 -0.098 0.000 0.798 77 K HN 0.082 nan 8.250 nan 0.000 0.495 78 K N 0.779 121.053 120.400 -0.210 0.000 2.418 78 K HA 0.030 4.352 4.320 0.002 0.000 0.195 78 K C -0.146 176.222 176.600 -0.388 0.000 1.035 78 K CA 0.325 56.500 56.287 -0.186 0.000 1.003 78 K CB 0.232 32.702 32.500 -0.049 0.000 0.793 78 K HN 0.028 nan 8.250 nan 0.000 0.494 79 K N 0.236 120.165 120.400 -0.786 0.000 3.419 79 K HA -0.219 4.102 4.320 0.002 0.000 0.272 79 K C 0.549 176.517 176.600 -1.053 0.000 0.973 79 K CA 0.295 55.515 56.287 -1.778 0.000 0.749 79 K CB -2.034 29.538 32.500 -1.546 0.000 1.403 79 K HN 0.502 nan 8.250 nan 0.000 0.456 80 G N 0.013 108.453 108.800 -0.600 0.000 2.175 80 G HA2 -0.342 3.619 3.960 0.002 0.000 0.265 80 G HA3 -0.342 3.619 3.960 0.002 0.000 0.265 80 G C -0.228 174.179 174.900 -0.823 0.000 0.979 80 G CA 0.857 45.613 45.100 -0.574 0.000 0.663 80 G HN 0.708 nan 8.290 nan 0.000 0.533 81 H N 0.099 118.947 119.070 -0.371 0.000 2.432 81 H HA 0.434 4.992 4.556 0.003 0.000 0.226 81 H C 1.149 176.393 175.328 -0.140 0.000 1.634 81 H CA 0.011 55.916 56.048 -0.238 0.000 1.253 81 H CB -0.196 29.472 29.762 -0.157 0.000 1.584 81 H HN 0.749 nan 8.280 nan 0.000 0.545 82 H N -0.760 118.314 119.070 0.006 0.000 2.486 82 H HA 0.191 4.748 4.556 0.001 0.000 0.284 82 H C 0.261 175.601 175.328 0.020 0.000 1.103 82 H CA -0.177 55.875 56.048 0.006 0.000 1.089 82 H CB 0.470 30.233 29.762 0.002 0.000 1.603 82 H HN 0.333 nan 8.280 nan 0.000 0.557 83 E N 2.109 122.435 120.200 0.210 0.000 2.058 83 E HA -0.150 4.201 4.350 0.002 0.000 0.194 83 E C 2.462 179.119 176.600 0.096 0.000 0.997 83 E CA 1.674 58.165 56.400 0.151 0.000 0.801 83 E CB -0.060 29.696 29.700 0.093 0.000 0.746 83 E HN 0.586 nan 8.360 nan 0.000 0.450 84 A N 0.870 123.736 122.820 0.077 0.000 1.933 84 A HA -0.223 4.098 4.320 0.002 0.000 0.218 84 A C 1.920 179.534 177.584 0.050 0.000 1.175 84 A CA 1.707 53.776 52.037 0.052 0.000 0.628 84 A CB -0.403 18.620 19.000 0.040 0.000 0.814 84 A HN 0.122 nan 8.150 nan 0.000 0.444 85 E N -0.585 119.651 120.200 0.061 0.000 2.107 85 E HA -0.015 4.336 4.350 0.002 0.000 0.191 85 E C 1.885 178.505 176.600 0.034 0.000 0.982 85 E CA 0.790 57.219 56.400 0.048 0.000 0.809 85 E CB -0.225 29.504 29.700 0.048 0.000 0.756 85 E HN 0.600 nan 8.360 nan 0.000 0.459 86 L N 0.452 121.687 121.223 0.019 0.000 2.179 86 L HA -0.024 4.317 4.340 0.002 0.000 0.208 86 L C 2.172 179.033 176.870 -0.016 0.000 1.096 86 L CA 1.082 55.898 54.840 -0.040 0.000 0.779 86 L CB 0.026 42.009 42.059 -0.126 0.000 0.922 86 L HN -0.006 nan 8.230 nan 0.000 0.443 87 K N -0.045 120.364 120.400 0.016 0.000 2.057 87 K HA -0.116 4.205 4.320 0.002 0.000 0.206 87 K C -0.667 175.948 176.600 0.026 0.000 1.050 87 K CA 1.352 57.651 56.287 0.019 0.000 0.935 87 K CB -0.711 31.805 32.500 0.026 0.000 0.715 87 K HN 0.288 nan 8.250 nan 0.000 0.439 88 P HA -0.124 nan 4.420 nan 0.000 0.219 88 P C 1.411 178.758 177.300 0.080 0.000 1.150 88 P CA 0.836 63.963 63.100 0.046 0.000 0.814 88 P CB 0.067 31.797 31.700 0.050 0.000 0.787 89 L N -0.717 120.558 121.223 0.088 0.000 2.027 89 L HA -0.143 4.198 4.340 0.002 0.000 0.206 89 L C 2.211 179.176 176.870 0.159 0.000 1.074 89 L CA 1.773 56.699 54.840 0.143 0.000 0.745 89 L CB -0.760 41.336 42.059 0.061 0.000 0.898 89 L HN -0.054 nan 8.230 nan 0.000 0.433 90 A N -0.677 122.181 122.820 0.063 0.000 1.930 90 A HA -0.251 4.070 4.320 0.002 0.000 0.217 90 A C 2.059 179.698 177.584 0.092 0.000 1.175 90 A CA 1.575 53.686 52.037 0.123 0.000 0.627 90 A CB -0.467 18.577 19.000 0.074 0.000 0.815 90 A HN 0.618 nan 8.150 nan 0.000 0.443 91 Q N 0.181 119.991 119.800 0.017 0.000 2.084 91 Q HA -0.160 4.181 4.340 0.002 0.000 0.202 91 Q C 2.472 178.387 176.000 -0.141 0.000 0.978 91 Q CA 2.031 57.786 55.803 -0.081 0.000 0.844 91 Q CB -0.349 28.357 28.738 -0.053 0.000 0.898 91 Q HN 0.845 nan 8.270 nan 0.000 0.426 92 S N -0.113 115.557 115.700 -0.050 0.000 2.387 92 S HA -0.146 4.326 4.470 0.002 0.000 0.226 92 S C 1.531 175.957 174.600 -0.290 0.000 1.026 92 S CA 1.071 59.151 58.200 -0.199 0.000 0.972 92 S CB -0.354 62.787 63.200 -0.099 0.000 0.814 92 S HN 0.395 nan 8.310 nan 0.000 0.477 93 H N 1.576 120.617 119.070 -0.047 0.000 2.502 93 H HA 0.452 5.009 4.556 0.003 0.000 0.283 93 H C 2.345 177.563 175.328 -0.184 0.000 1.015 93 H CA 0.901 56.982 56.048 0.055 0.000 1.298 93 H CB -0.402 29.491 29.762 0.218 0.000 1.411 93 H HN 0.577 nan 8.280 nan 0.000 0.556 94 A N -0.052 122.529 122.820 -0.398 0.000 1.840 94 A HA -0.139 4.182 4.320 0.002 0.000 0.214 94 A C 2.441 179.364 177.584 -1.102 0.000 1.198 94 A CA 2.057 53.422 52.037 -1.120 0.000 0.608 94 A CB -0.845 17.256 19.000 -1.499 0.000 0.839 94 A HN 0.524 nan 8.150 nan 0.000 0.443 95 T N -3.427 110.625 114.554 -0.837 0.000 3.044 95 T HA 0.137 4.488 4.350 0.002 0.000 0.255 95 T C 1.774 176.269 174.700 -0.343 0.000 1.073 95 T CA 1.334 63.073 62.100 -0.602 0.000 1.125 95 T CB 0.083 68.719 68.868 -0.385 0.000 0.908 95 T HN 0.385 nan 8.240 nan 0.000 0.480 96 K N -0.366 119.780 120.400 -0.423 0.000 2.161 96 K HA 0.102 4.423 4.320 0.002 0.000 0.205 96 K C 2.285 178.646 176.600 -0.398 0.000 1.035 96 K CA 0.373 56.401 56.287 -0.433 0.000 0.970 96 K CB 0.105 32.243 32.500 -0.603 0.000 0.866 96 K HN 0.289 nan 8.250 nan 0.000 0.461 97 H N 1.536 120.475 119.070 -0.218 0.000 2.502 97 H HA 0.105 4.662 4.556 0.002 0.000 0.283 97 H C -0.107 175.127 175.328 -0.157 0.000 1.015 97 H CA 0.700 56.617 56.048 -0.219 0.000 1.298 97 H CB 0.281 29.838 29.762 -0.342 0.000 1.411 97 H HN 0.098 nan 8.280 nan 0.000 0.556 98 K N 0.469 120.810 120.400 -0.098 0.000 3.393 98 K HA -0.133 4.188 4.320 0.002 0.000 0.272 98 K C -0.682 175.901 176.600 -0.029 0.000 1.004 98 K CA 0.275 56.519 56.287 -0.071 0.000 0.764 98 K CB -1.904 30.579 32.500 -0.028 0.000 1.373 98 K HN 0.246 nan 8.250 nan 0.000 0.458 99 I N 2.195 122.783 120.570 0.030 0.000 2.312 99 I HA 0.233 4.404 4.170 0.002 0.000 0.290 99 I C -1.510 174.634 176.117 0.045 0.000 1.008 99 I CA -2.631 58.704 61.300 0.058 0.000 1.226 99 I CB 0.805 38.975 38.000 0.282 0.000 1.371 99 I HN -0.031 nan 8.210 nan 0.000 0.468 100 P HA 0.195 nan 4.420 nan 0.000 0.272 100 P C 1.180 178.405 177.300 -0.124 0.000 1.223 100 P CA -0.405 62.606 63.100 -0.147 0.000 0.784 100 P CB 1.525 33.012 31.700 -0.355 0.000 0.923 101 I N 0.937 121.448 120.570 -0.099 0.000 2.335 101 I HA -0.232 3.939 4.170 0.002 0.000 0.251 101 I C 2.161 178.160 176.117 -0.197 0.000 1.129 101 I CA 1.723 62.892 61.300 -0.218 0.000 1.402 101 I CB -1.228 36.621 38.000 -0.253 0.000 1.069 101 I HN 0.450 nan 8.210 nan 0.000 0.424 102 K N 0.953 121.221 120.400 -0.220 0.000 2.103 102 K HA -0.213 4.108 4.320 0.002 0.000 0.207 102 K C 2.022 178.250 176.600 -0.620 0.000 1.048 102 K CA 1.604 57.672 56.287 -0.366 0.000 0.930 102 K CB -0.370 31.960 32.500 -0.284 0.000 0.716 102 K HN 0.173 nan 8.250 nan 0.000 0.444 103 Y N 0.403 120.396 120.300 -0.510 0.000 2.373 103 Y HA 0.002 4.552 4.550 0.000 0.000 0.293 103 Y C 1.797 177.618 175.900 -0.132 0.000 1.129 103 Y CA 0.549 58.459 58.100 -0.316 0.000 1.226 103 Y CB -0.407 38.084 38.460 0.051 0.000 1.000 103 Y HN -0.007 nan 8.280 nan 0.000 0.549 104 L N -0.410 120.843 121.223 0.049 0.000 2.217 104 L HA -0.145 4.196 4.340 0.002 0.000 0.211 104 L C 2.377 179.278 176.870 0.051 0.000 1.107 104 L CA 1.230 56.120 54.840 0.084 0.000 0.783 104 L CB -0.385 41.696 42.059 0.037 0.000 0.919 104 L HN 0.181 nan 8.230 nan 0.000 0.442 105 E N 0.419 120.572 120.200 -0.078 0.000 2.072 105 E HA -0.205 4.146 4.350 0.002 0.000 0.191 105 E C 2.179 178.821 176.600 0.070 0.000 0.985 105 E CA 1.206 57.582 56.400 -0.041 0.000 0.801 105 E CB 0.042 29.663 29.700 -0.131 0.000 0.750 105 E HN 0.305 nan 8.360 nan 0.000 0.452 106 F N 1.019 120.950 119.950 -0.030 0.000 2.102 106 F HA -0.144 4.382 4.527 -0.002 0.000 0.298 106 F C 2.402 178.198 175.800 -0.006 0.000 1.105 106 F CA 0.761 58.672 58.000 -0.149 0.000 1.239 106 F CB -0.851 37.892 39.000 -0.427 0.000 0.991 106 F HN 0.117 nan 8.300 nan 0.000 0.474 107 I N -0.870 119.838 120.570 0.231 0.000 2.493 107 I HA -0.251 3.920 4.170 0.002 0.000 0.254 107 I C 2.227 178.424 176.117 0.134 0.000 1.160 107 I CA 0.820 62.219 61.300 0.165 0.000 1.445 107 I CB -0.214 37.881 38.000 0.158 0.000 1.086 107 I HN 0.009 nan 8.210 nan 0.000 0.433 108 S N 0.785 116.565 115.700 0.134 0.000 2.359 108 S HA -0.190 4.282 4.470 0.002 0.000 0.224 108 S C 1.789 176.472 174.600 0.139 0.000 1.035 108 S CA 1.334 59.604 58.200 0.116 0.000 1.018 108 S CB -0.266 63.002 63.200 0.113 0.000 0.876 108 S HN 0.487 nan 8.310 nan 0.000 0.448 109 E N 1.384 121.681 120.200 0.161 0.000 2.150 109 E HA -0.021 4.330 4.350 0.002 0.000 0.193 109 E C 2.247 178.951 176.600 0.174 0.000 0.985 109 E CA 0.969 57.473 56.400 0.173 0.000 0.814 109 E CB -0.423 29.391 29.700 0.189 0.000 0.752 109 E HN 0.516 nan 8.360 nan 0.000 0.466 110 A N 1.023 123.935 122.820 0.153 0.000 1.929 110 A HA -0.078 4.243 4.320 0.002 0.000 0.216 110 A C 2.302 179.969 177.584 0.138 0.000 1.176 110 A CA 0.707 52.820 52.037 0.127 0.000 0.628 110 A CB -0.493 18.549 19.000 0.070 0.000 0.816 110 A HN 0.142 nan 8.150 nan 0.000 0.444 111 I N -0.384 120.260 120.570 0.123 0.000 2.179 111 I HA -0.255 3.916 4.170 0.002 0.000 0.242 111 I C 2.251 178.438 176.117 0.117 0.000 1.088 111 I CA 1.369 62.738 61.300 0.115 0.000 1.357 111 I CB -0.282 37.791 38.000 0.122 0.000 1.051 111 I HN 0.279 nan 8.210 nan 0.000 0.409 112 I N -0.153 120.521 120.570 0.174 0.000 2.394 112 I HA -0.312 3.859 4.170 0.002 0.000 0.251 112 I C 2.597 178.864 176.117 0.251 0.000 1.136 112 I CA 1.285 62.734 61.300 0.249 0.000 1.425 112 I CB -0.423 37.761 38.000 0.306 0.000 1.079 112 I HN 0.274 nan 8.210 nan 0.000 0.425 113 H N 0.362 119.514 119.070 0.137 0.000 2.321 113 H HA -0.124 4.432 4.556 0.000 0.000 0.300 113 H C 2.148 177.531 175.328 0.092 0.000 1.087 113 H CA 1.826 57.947 56.048 0.122 0.000 1.319 113 H CB -0.008 29.798 29.762 0.073 0.000 1.379 113 H HN 0.030 nan 8.280 nan 0.000 0.501 114 V N 0.555 120.514 119.914 0.074 0.000 2.427 114 V HA -0.216 3.905 4.120 0.002 0.000 0.248 114 V C 2.592 178.628 176.094 -0.097 0.000 1.051 114 V CA 1.591 63.876 62.300 -0.026 0.000 1.048 114 V CB -0.525 31.308 31.823 0.017 0.000 0.666 114 V HN 0.423 nan 8.190 nan 0.000 0.456 115 L N -0.513 120.628 121.223 -0.136 0.000 2.083 115 L HA -0.210 4.131 4.340 0.002 0.000 0.209 115 L C 2.550 179.250 176.870 -0.283 0.000 1.083 115 L CA 2.034 56.683 54.840 -0.320 0.000 0.752 115 L CB -0.719 40.759 42.059 -0.969 0.000 0.899 115 L HN 0.466 nan 8.230 nan 0.000 0.433 116 H N -0.563 118.406 119.070 -0.167 0.000 2.395 116 H HA -0.079 4.481 4.556 0.006 0.000 0.299 116 H C 2.396 177.685 175.328 -0.064 0.000 1.070 116 H CA 1.556 57.669 56.048 0.109 0.000 1.356 116 H CB 0.268 30.148 29.762 0.195 0.000 1.401 116 H HN 0.110 nan 8.280 nan 0.000 0.524 117 S N 0.088 115.673 115.700 -0.191 0.000 2.356 117 S HA -0.089 4.382 4.470 0.002 0.000 0.223 117 S C 2.015 176.443 174.600 -0.287 0.000 1.032 117 S CA 1.308 59.367 58.200 -0.235 0.000 1.005 117 S CB -0.043 63.025 63.200 -0.220 0.000 0.867 117 S HN 0.475 nan 8.310 nan 0.000 0.449 118 R N 0.016 120.294 120.500 -0.370 0.000 2.161 118 R HA 0.102 4.444 4.340 0.002 0.000 0.213 118 R C 0.185 176.009 176.300 -0.792 0.000 1.055 118 R CA 0.772 56.504 56.100 -0.613 0.000 0.996 118 R CB 0.050 29.863 30.300 -0.811 0.000 0.901 118 R HN 0.475 nan 8.270 nan 0.000 0.456 119 H N -0.293 118.700 119.070 -0.128 0.000 2.624 119 H HA 0.184 4.740 4.556 0.001 0.000 0.233 119 H C -1.971 173.340 175.328 -0.028 0.000 1.376 119 H CA -1.689 54.318 56.048 -0.069 0.000 1.137 119 H CB 0.943 30.672 29.762 -0.055 0.000 1.867 119 H HN 0.036 nan 8.280 nan 0.000 0.547 120 P HA -0.175 nan 4.420 nan 0.000 0.217 120 P C 1.747 179.069 177.300 0.036 0.000 1.151 120 P CA 1.627 64.667 63.100 -0.101 0.000 0.849 120 P CB -0.025 31.572 31.700 -0.171 0.000 0.787 121 G N -0.933 107.904 108.800 0.062 0.000 2.551 121 G HA2 -0.111 3.850 3.960 0.002 0.000 0.216 121 G HA3 -0.111 3.850 3.960 0.002 0.000 0.216 121 G C 1.085 176.060 174.900 0.125 0.000 1.137 121 G CA 0.337 45.483 45.100 0.076 0.000 0.798 121 G HN 0.194 nan 8.290 nan 0.000 0.536 122 D N -0.837 119.677 120.400 0.190 0.000 2.398 122 D HA 0.149 4.790 4.640 0.002 0.000 0.210 122 D C -0.486 176.020 176.300 0.342 0.000 1.094 122 D CA -0.232 53.919 54.000 0.250 0.000 0.839 122 D CB 0.524 41.478 40.800 0.257 0.000 0.963 122 D HN 0.221 nan 8.370 nan 0.000 0.506 123 F N 0.938 120.942 119.950 0.090 0.000 2.576 123 F HA 0.384 4.914 4.527 0.005 0.000 0.365 123 F C 0.798 176.672 175.800 0.122 0.000 1.506 123 F CA -0.789 57.275 58.000 0.107 0.000 1.113 123 F CB 0.484 39.558 39.000 0.122 0.000 1.293 123 F HN -0.234 nan 8.300 nan 0.000 0.540 124 G N 0.369 109.177 108.800 0.013 0.000 2.516 124 G HA2 0.378 4.340 3.960 0.002 0.000 0.276 124 G HA3 0.378 4.340 3.960 0.002 0.000 0.276 124 G C 1.110 175.921 174.900 -0.148 0.000 1.390 124 G CA 0.028 45.117 45.100 -0.018 0.000 1.050 124 G HN 0.433 nan 8.290 nan 0.000 0.519 125 A N -0.222 122.539 122.820 -0.100 0.000 1.902 125 A HA -0.090 4.231 4.320 0.002 0.000 0.217 125 A C 2.047 179.537 177.584 -0.157 0.000 1.181 125 A CA 2.384 54.342 52.037 -0.131 0.000 0.623 125 A CB -0.611 18.344 19.000 -0.076 0.000 0.818 125 A HN 0.683 nan 8.150 nan 0.000 0.443 126 D N 0.517 120.846 120.400 -0.119 0.000 2.117 126 D HA -0.042 4.599 4.640 0.002 0.000 0.198 126 D C 1.859 178.081 176.300 -0.130 0.000 0.982 126 D CA 1.573 55.511 54.000 -0.103 0.000 0.828 126 D CB -0.843 39.917 40.800 -0.066 0.000 0.967 126 D HN 0.382 nan 8.370 nan 0.000 0.464 127 A N 0.518 123.241 122.820 -0.161 0.000 1.898 127 A HA -0.213 4.108 4.320 0.002 0.000 0.216 127 A C 2.320 179.673 177.584 -0.385 0.000 1.181 127 A CA 1.805 53.741 52.037 -0.169 0.000 0.620 127 A CB -0.919 18.055 19.000 -0.042 0.000 0.819 127 A HN 0.352 nan 8.150 nan 0.000 0.442 128 Q N -0.495 118.863 119.800 -0.737 0.000 2.096 128 Q HA -0.136 4.205 4.340 0.002 0.000 0.204 128 Q C 2.007 177.859 176.000 -0.247 0.000 0.982 128 Q CA 1.805 57.163 55.803 -0.743 0.000 0.850 128 Q CB -0.546 27.842 28.738 -0.584 0.000 0.901 128 Q HN 0.570 nan 8.270 nan 0.000 0.422 129 G N 0.044 108.729 108.800 -0.192 0.000 2.422 129 G HA2 -0.222 3.739 3.960 0.002 0.000 0.218 129 G HA3 -0.222 3.739 3.960 0.002 0.000 0.218 129 G C 1.425 176.264 174.900 -0.101 0.000 1.146 129 G CA 0.793 45.824 45.100 -0.114 0.000 0.769 129 G HN 0.498 nan 8.290 nan 0.000 0.547 130 A N 0.198 122.952 122.820 -0.110 0.000 1.930 130 A HA 0.087 4.409 4.320 0.002 0.000 0.217 130 A C 2.290 179.818 177.584 -0.095 0.000 1.175 130 A CA 2.074 54.034 52.037 -0.128 0.000 0.627 130 A CB -0.314 18.620 19.000 -0.109 0.000 0.815 130 A HN 0.384 nan 8.150 nan 0.000 0.443 131 M N 0.422 120.032 119.600 0.016 0.000 2.132 131 M HA -0.088 4.393 4.480 0.002 0.000 0.263 131 M C 1.671 178.011 176.300 0.066 0.000 1.065 131 M CA 2.106 57.475 55.300 0.116 0.000 1.122 131 M CB -0.718 32.109 32.600 0.378 0.000 1.365 131 M HN 0.481 nan 8.290 nan 0.000 0.411 132 N N -0.083 118.645 118.700 0.047 0.000 2.166 132 N HA -0.156 4.586 4.740 0.002 0.000 0.186 132 N C 1.505 177.013 175.510 -0.004 0.000 1.019 132 N CA 1.596 54.668 53.050 0.037 0.000 0.856 132 N CB -0.043 38.457 38.487 0.022 0.000 0.993 132 N HN 0.419 nan 8.380 nan 0.000 0.426 133 K N -0.340 120.025 120.400 -0.057 0.000 2.057 133 K HA -0.012 4.310 4.320 0.002 0.000 0.206 133 K C 1.997 178.535 176.600 -0.104 0.000 1.050 133 K CA 1.110 57.341 56.287 -0.095 0.000 0.935 133 K CB -0.197 32.203 32.500 -0.166 0.000 0.715 133 K HN 0.263 nan 8.250 nan 0.000 0.439 134 A N 1.371 124.103 122.820 -0.148 0.000 1.902 134 A HA -0.127 4.195 4.320 0.002 0.000 0.217 134 A C 2.080 179.697 177.584 0.055 0.000 1.181 134 A CA 1.258 53.239 52.037 -0.094 0.000 0.623 134 A CB -0.560 18.384 19.000 -0.094 0.000 0.818 134 A HN 0.159 nan 8.150 nan 0.000 0.443 135 L N -0.842 120.405 121.223 0.039 0.000 2.156 135 L HA -0.135 4.206 4.340 0.002 0.000 0.208 135 L C 2.506 179.468 176.870 0.153 0.000 1.095 135 L CA 1.134 56.022 54.840 0.080 0.000 0.770 135 L CB -0.524 41.565 42.059 0.050 0.000 0.914 135 L HN 0.459 nan 8.230 nan 0.000 0.439 136 E N 0.175 120.426 120.200 0.085 0.000 2.077 136 E HA -0.253 4.099 4.350 0.002 0.000 0.193 136 E C 2.119 178.767 176.600 0.080 0.000 0.989 136 E CA 1.076 57.515 56.400 0.065 0.000 0.800 136 E CB -0.155 29.560 29.700 0.025 0.000 0.746 136 E HN 0.250 nan 8.360 nan 0.000 0.452 137 L N 0.851 122.136 121.223 0.103 0.000 2.042 137 L HA -0.178 4.163 4.340 0.002 0.000 0.210 137 L C 2.148 179.138 176.870 0.201 0.000 1.076 137 L CA 1.559 56.488 54.840 0.149 0.000 0.749 137 L CB -0.642 41.535 42.059 0.197 0.000 0.893 137 L HN 0.082 nan 8.230 nan 0.000 0.432 138 F N 0.394 120.370 119.950 0.043 0.000 2.091 138 F HA -0.266 4.261 4.527 -0.000 0.000 0.299 138 F C 2.605 178.345 175.800 -0.099 0.000 1.103 138 F CA 1.988 59.944 58.000 -0.074 0.000 1.228 138 F CB -0.327 38.620 39.000 -0.090 0.000 0.984 138 F HN 0.018 nan 8.300 nan 0.000 0.477 139 R N 0.271 120.744 120.500 -0.046 0.000 2.075 139 R HA -0.153 4.188 4.340 0.002 0.000 0.232 139 R C 2.430 178.599 176.300 -0.218 0.000 1.126 139 R CA 1.498 57.471 56.100 -0.213 0.000 0.963 139 R CB -0.422 29.848 30.300 -0.049 0.000 0.858 139 R HN 0.326 nan 8.270 nan 0.000 0.435 140 K N 0.742 121.082 120.400 -0.100 0.000 2.057 140 K HA -0.166 4.155 4.320 0.002 0.000 0.207 140 K C 1.184 177.729 176.600 -0.091 0.000 1.049 140 K CA 1.918 58.160 56.287 -0.074 0.000 0.931 140 K CB 0.051 32.542 32.500 -0.015 0.000 0.714 140 K HN -0.003 nan 8.250 nan 0.000 0.440 141 D N 0.656 121.007 120.400 -0.081 0.000 2.183 141 D HA -0.090 4.551 4.640 0.002 0.000 0.203 141 D C 1.861 178.067 176.300 -0.156 0.000 0.969 141 D CA 0.693 54.656 54.000 -0.061 0.000 0.842 141 D CB 0.075 40.914 40.800 0.065 0.000 0.957 141 D HN 0.236 nan 8.370 nan 0.000 0.484 142 I N 0.788 121.166 120.570 -0.321 0.000 2.286 142 I HA -0.145 4.026 4.170 0.002 0.000 0.245 142 I C 2.289 178.203 176.117 -0.338 0.000 1.104 142 I CA 0.631 61.699 61.300 -0.386 0.000 1.397 142 I CB -0.634 36.971 38.000 -0.658 0.000 1.072 142 I HN -0.092 nan 8.210 nan 0.000 0.417 143 A N 0.859 123.473 122.820 -0.344 0.000 2.015 143 A HA -0.057 4.264 4.320 0.002 0.000 0.219 143 A C 2.529 180.072 177.584 -0.068 0.000 1.163 143 A CA 1.593 53.467 52.037 -0.271 0.000 0.646 143 A CB -0.503 18.375 19.000 -0.204 0.000 0.806 143 A HN 0.417 nan 8.150 nan 0.000 0.448 144 A N -0.414 122.375 122.820 -0.052 0.000 1.930 144 A HA -0.070 4.251 4.320 0.002 0.000 0.217 144 A C 2.040 179.651 177.584 0.046 0.000 1.175 144 A CA 1.978 54.017 52.037 0.003 0.000 0.627 144 A CB -0.287 18.712 19.000 -0.002 0.000 0.815 144 A HN 0.337 nan 8.150 nan 0.000 0.443 145 K N -0.962 119.470 120.400 0.053 0.000 2.057 145 K HA -0.046 4.276 4.320 0.002 0.000 0.206 145 K C 1.680 178.396 176.600 0.194 0.000 1.050 145 K CA 1.205 57.552 56.287 0.100 0.000 0.935 145 K CB -0.695 31.859 32.500 0.089 0.000 0.715 145 K HN 0.530 nan 8.250 nan 0.000 0.439 146 Y N 1.359 121.649 120.300 -0.016 0.000 2.128 146 Y HA -0.214 4.339 4.550 0.004 0.000 0.284 146 Y C 2.289 178.237 175.900 0.080 0.000 1.154 146 Y CA 1.397 59.519 58.100 0.036 0.000 1.149 146 Y CB -0.487 37.984 38.460 0.018 0.000 0.976 146 Y HN 0.072 nan 8.280 nan 0.000 0.505 147 K N 0.490 121.014 120.400 0.207 0.000 2.032 147 K HA -0.275 4.046 4.320 0.002 0.000 0.209 147 K C 2.195 178.847 176.600 0.086 0.000 1.048 147 K CA 1.857 58.214 56.287 0.117 0.000 0.927 147 K CB -0.291 32.251 32.500 0.069 0.000 0.712 147 K HN 0.412 nan 8.250 nan 0.000 0.441 148 E N 0.604 120.852 120.200 0.080 0.000 2.086 148 E HA -0.238 4.113 4.350 0.002 0.000 0.200 148 E C 1.882 178.521 176.600 0.065 0.000 1.012 148 E CA 1.680 58.115 56.400 0.059 0.000 0.812 148 E CB -0.140 29.592 29.700 0.052 0.000 0.743 148 E HN 0.398 nan 8.360 nan 0.000 0.453 149 L N -0.902 120.384 121.223 0.106 0.000 2.478 149 L HA 0.111 4.452 4.340 0.002 0.000 0.223 149 L C 1.511 178.458 176.870 0.129 0.000 1.140 149 L CA 0.550 55.477 54.840 0.146 0.000 0.842 149 L CB 0.167 42.343 42.059 0.195 0.000 0.953 149 L HN 0.517 nan 8.230 nan 0.000 0.452 150 G N -1.471 107.366 108.800 0.063 0.000 2.138 150 G HA2 -0.298 3.663 3.960 0.002 0.000 0.193 150 G HA3 -0.298 3.663 3.960 0.002 0.000 0.193 150 G C 0.183 174.909 174.900 -0.291 0.000 0.998 150 G CA -0.176 44.853 45.100 -0.119 0.000 0.668 150 G HN 0.307 nan 8.290 nan 0.000 0.516 151 Y N -0.661 119.598 120.300 -0.069 0.000 2.430 151 Y HA 0.350 4.900 4.550 0.001 0.000 0.248 151 Y C 1.548 177.469 175.900 0.034 0.000 1.108 151 Y CA 0.181 58.221 58.100 -0.100 0.000 1.264 151 Y CB 0.383 38.636 38.460 -0.345 0.000 1.172 151 Y HN 0.280 nan 8.280 nan 0.000 0.520 152 Q N 2.345 122.280 119.800 0.226 0.000 2.528 152 Q HA 0.029 4.370 4.340 0.002 0.000 0.295 152 Q C 0.621 176.751 176.000 0.216 0.000 1.163 152 Q CA 1.199 57.139 55.803 0.229 0.000 0.997 152 Q CB -1.241 27.558 28.738 0.101 0.000 1.103 152 Q HN 0.628 nan 8.270 nan 0.000 0.332 153 G N 0.000 109.041 108.800 0.402 0.000 5.446 153 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 153 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 153 G CA 0.000 45.234 45.100 0.224 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925