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 1z9c_1_E DATA FIRST_RESID 8 DATA SEQUENCE MKLENQLSFL LYASSREMTK QYKPLLDKLN ITYPQYLALL LLWEHETLTV DATA SEQUENCE KKMGEQLYLD SGTLTPMLKR MEQQGLITRK RSEEDERSVL ISLTEDGALL DATA SEQUENCE KEKAVDIPGT ILGLSKQSGE DLKQLKSALY TLLETLH 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 8 M HA 0.000 nan 4.480 nan 0.000 0.227 8 M C 0.000 176.277 176.300 -0.038 0.000 1.140 8 M CA 0.000 55.285 55.300 -0.025 0.000 0.988 8 M CB 0.000 32.583 32.600 -0.028 0.000 1.302 9 K N 1.590 121.971 120.400 -0.032 0.000 2.416 9 K HA 0.348 4.667 4.320 -0.001 0.000 0.283 9 K C 0.835 177.396 176.600 -0.066 0.000 1.037 9 K CA -0.287 55.973 56.287 -0.045 0.000 0.995 9 K CB 0.643 33.129 32.500 -0.024 0.000 0.938 9 K HN 0.633 nan 8.250 nan 0.000 0.475 10 L N 1.052 122.190 121.223 -0.141 0.000 1.990 10 L HA -0.194 4.145 4.340 -0.001 0.000 0.213 10 L C 1.699 178.446 176.870 -0.205 0.000 1.072 10 L CA 2.197 56.866 54.840 -0.285 0.000 0.755 10 L CB -0.250 41.517 42.059 -0.487 0.000 0.889 10 L HN 0.892 nan 8.230 nan 0.000 0.432 11 E N -0.059 120.080 120.200 -0.103 0.000 2.396 11 E HA -0.186 4.164 4.350 -0.001 0.000 0.200 11 E C 1.235 177.939 176.600 0.172 0.000 1.023 11 E CA 0.781 57.273 56.400 0.153 0.000 0.857 11 E CB -0.459 29.307 29.700 0.111 0.000 0.775 11 E HN 0.694 nan 8.360 nan 0.000 0.525 12 N N 0.533 119.286 118.700 0.088 0.000 2.276 12 N HA -0.002 4.738 4.740 -0.001 0.000 0.212 12 N C -0.132 175.429 175.510 0.084 0.000 1.127 12 N CA -0.131 52.965 53.050 0.075 0.000 0.834 12 N CB 0.401 38.909 38.487 0.036 0.000 1.014 12 N HN -0.086 nan 8.380 nan 0.000 0.491 13 Q N 1.334 121.216 119.800 0.137 0.000 2.347 13 Q HA 0.176 4.515 4.340 -0.001 0.000 0.262 13 Q C 0.581 176.676 176.000 0.159 0.000 0.980 13 Q CA -0.390 55.490 55.803 0.129 0.000 0.867 13 Q CB 1.732 30.540 28.738 0.117 0.000 1.242 13 Q HN 0.154 nan 8.270 nan 0.000 0.453 14 L N 2.831 124.106 121.223 0.088 0.000 2.013 14 L HA -0.235 4.104 4.340 -0.001 0.000 0.212 14 L C 1.673 178.577 176.870 0.057 0.000 1.073 14 L CA 2.711 57.586 54.840 0.058 0.000 0.753 14 L CB -0.823 41.255 42.059 0.032 0.000 0.890 14 L HN 0.808 nan 8.230 nan 0.000 0.432 15 S N -0.809 114.930 115.700 0.065 0.000 2.359 15 S HA -0.328 4.141 4.470 -0.001 0.000 0.224 15 S C 2.123 176.784 174.600 0.103 0.000 1.035 15 S CA 1.568 59.802 58.200 0.056 0.000 1.018 15 S CB -1.696 61.522 63.200 0.030 0.000 0.876 15 S HN 0.583 nan 8.310 nan 0.000 0.448 16 F N 2.403 122.363 119.950 0.018 0.000 2.126 16 F HA -0.014 4.512 4.527 -0.003 0.000 0.299 16 F C 2.023 177.910 175.800 0.145 0.000 1.096 16 F CA 1.391 59.437 58.000 0.078 0.000 1.255 16 F CB -0.226 38.800 39.000 0.044 0.000 0.997 16 F HN 0.141 nan 8.300 nan 0.000 0.479 17 L N 0.008 121.110 121.223 -0.201 0.000 2.093 17 L HA -0.222 4.118 4.340 -0.001 0.000 0.208 17 L C 2.374 179.122 176.870 -0.203 0.000 1.085 17 L CA 1.010 55.676 54.840 -0.291 0.000 0.755 17 L CB -0.688 41.316 42.059 -0.091 0.000 0.904 17 L HN 0.276 nan 8.230 nan 0.000 0.435 18 L N -1.472 119.699 121.223 -0.087 0.000 2.027 18 L HA -0.245 4.094 4.340 -0.001 0.000 0.206 18 L C 2.644 179.492 176.870 -0.037 0.000 1.074 18 L CA 1.350 56.158 54.840 -0.053 0.000 0.745 18 L CB -0.777 41.273 42.059 -0.014 0.000 0.898 18 L HN 0.185 nan 8.230 nan 0.000 0.433 19 Y N 0.880 121.093 120.300 -0.146 0.000 2.165 19 Y HA -0.316 4.234 4.550 -0.000 0.000 0.286 19 Y C 2.361 178.159 175.900 -0.169 0.000 1.155 19 Y CA 1.666 59.697 58.100 -0.116 0.000 1.164 19 Y CB -0.101 38.331 38.460 -0.046 0.000 0.978 19 Y HN 0.097 nan 8.280 nan 0.000 0.513 20 A N -0.492 122.130 122.820 -0.330 0.000 1.975 20 A HA -0.037 4.283 4.320 -0.001 0.000 0.215 20 A C 2.299 179.701 177.584 -0.303 0.000 1.170 20 A CA 1.130 52.901 52.037 -0.443 0.000 0.656 20 A CB -0.998 17.648 19.000 -0.591 0.000 0.821 20 A HN 0.559 nan 8.150 nan 0.000 0.449 21 S N -0.511 115.043 115.700 -0.242 0.000 2.428 21 S HA -0.094 4.375 4.470 -0.001 0.000 0.230 21 S C 2.026 176.537 174.600 -0.149 0.000 1.014 21 S CA 1.316 59.416 58.200 -0.166 0.000 0.957 21 S CB -0.460 62.663 63.200 -0.128 0.000 0.784 21 S HN 0.512 nan 8.310 nan 0.000 0.499 22 S N 1.875 117.477 115.700 -0.163 0.000 2.387 22 S HA 0.017 4.487 4.470 -0.001 0.000 0.226 22 S C 2.059 176.533 174.600 -0.210 0.000 1.026 22 S CA 0.597 58.701 58.200 -0.160 0.000 0.972 22 S CB -0.266 62.859 63.200 -0.125 0.000 0.814 22 S HN 0.582 nan 8.310 nan 0.000 0.477 23 R N 0.335 120.691 120.500 -0.239 0.000 2.119 23 R HA 0.141 4.480 4.340 -0.001 0.000 0.222 23 R C 2.191 178.381 176.300 -0.183 0.000 1.088 23 R CA 1.093 57.052 56.100 -0.235 0.000 0.984 23 R CB -0.071 30.046 30.300 -0.304 0.000 0.884 23 R HN 0.371 nan 8.270 nan 0.000 0.447 24 E N 0.405 120.506 120.200 -0.165 0.000 2.216 24 E HA -0.146 4.203 4.350 -0.001 0.000 0.192 24 E C 1.717 178.260 176.600 -0.095 0.000 0.988 24 E CA 0.812 57.143 56.400 -0.116 0.000 0.834 24 E CB 0.006 29.644 29.700 -0.103 0.000 0.772 24 E HN 0.171 nan 8.360 nan 0.000 0.479 25 M N 0.562 120.098 119.600 -0.108 0.000 2.099 25 M HA -0.079 4.401 4.480 -0.001 0.000 0.262 25 M C 2.048 178.317 176.300 -0.051 0.000 1.067 25 M CA 1.630 56.895 55.300 -0.058 0.000 1.124 25 M CB -0.664 31.896 32.600 -0.067 0.000 1.353 25 M HN -0.118 nan 8.290 nan 0.000 0.410 26 T N 0.746 115.159 114.554 -0.234 0.000 2.803 26 T HA -0.163 4.186 4.350 -0.001 0.000 0.269 26 T C 1.764 176.405 174.700 -0.098 0.000 1.052 26 T CA 1.638 63.536 62.100 -0.337 0.000 1.136 26 T CB -0.228 68.425 68.868 -0.359 0.000 0.864 26 T HN 0.455 nan 8.240 nan 0.000 0.467 27 K N 0.457 120.813 120.400 -0.074 0.000 2.155 27 K HA -0.015 4.305 4.320 -0.001 0.000 0.203 27 K C 2.624 179.216 176.600 -0.014 0.000 1.052 27 K CA 0.709 56.973 56.287 -0.038 0.000 0.948 27 K CB -0.011 32.459 32.500 -0.051 0.000 0.728 27 K HN 0.218 nan 8.250 nan 0.000 0.448 28 Q N -0.182 119.610 119.800 -0.014 0.000 2.119 28 Q HA -0.135 4.204 4.340 -0.001 0.000 0.201 28 Q C 1.868 177.837 176.000 -0.051 0.000 0.972 28 Q CA 1.555 57.329 55.803 -0.048 0.000 0.847 28 Q CB -0.276 28.408 28.738 -0.090 0.000 0.903 28 Q HN 0.445 nan 8.270 nan 0.000 0.433 29 Y N 0.896 121.138 120.300 -0.097 0.000 2.373 29 Y HA -0.166 4.383 4.550 -0.001 0.000 0.293 29 Y C 2.353 178.216 175.900 -0.061 0.000 1.129 29 Y CA 1.006 59.058 58.100 -0.080 0.000 1.226 29 Y CB -0.068 38.359 38.460 -0.055 0.000 1.000 29 Y HN -0.006 nan 8.280 nan 0.000 0.549 30 K N 0.583 121.044 120.400 0.103 0.000 2.052 30 K HA -0.213 4.106 4.320 -0.001 0.000 0.215 30 K C -0.924 175.694 176.600 0.031 0.000 1.053 30 K CA 2.198 58.519 56.287 0.056 0.000 0.934 30 K CB -1.478 31.037 32.500 0.026 0.000 0.717 30 K HN 0.153 nan 8.250 nan 0.000 0.450 31 P HA -0.103 nan 4.420 nan 0.000 0.215 31 P C 1.120 178.418 177.300 -0.004 0.000 1.157 31 P CA 1.294 64.392 63.100 -0.003 0.000 0.863 31 P CB -0.017 31.673 31.700 -0.018 0.000 0.787 32 L N -1.538 119.674 121.223 -0.018 0.000 2.042 32 L HA -0.169 4.170 4.340 -0.001 0.000 0.210 32 L C 2.475 179.344 176.870 -0.002 0.000 1.076 32 L CA 1.456 56.280 54.840 -0.027 0.000 0.749 32 L CB -1.184 40.830 42.059 -0.074 0.000 0.893 32 L HN -0.039 nan 8.230 nan 0.000 0.432 33 L N -0.612 120.621 121.223 0.017 0.000 2.156 33 L HA -0.142 4.197 4.340 -0.001 0.000 0.208 33 L C 2.252 179.145 176.870 0.039 0.000 1.095 33 L CA 0.701 55.557 54.840 0.026 0.000 0.770 33 L CB -0.525 41.559 42.059 0.042 0.000 0.914 33 L HN 0.280 nan 8.230 nan 0.000 0.439 34 D N 0.880 121.300 120.400 0.032 0.000 2.149 34 D HA -0.200 4.440 4.640 -0.001 0.000 0.198 34 D C 2.281 178.598 176.300 0.029 0.000 0.990 34 D CA 1.803 55.821 54.000 0.029 0.000 0.839 34 D CB 0.150 40.962 40.800 0.021 0.000 0.948 34 D HN 0.291 nan 8.370 nan 0.000 0.460 35 K N 0.667 121.081 120.400 0.024 0.000 2.442 35 K HA -0.026 4.293 4.320 -0.001 0.000 0.198 35 K C 1.915 178.538 176.600 0.037 0.000 1.044 35 K CA 0.653 56.954 56.287 0.024 0.000 0.948 35 K CB -0.578 31.930 32.500 0.014 0.000 0.762 35 K HN 0.271 nan 8.250 nan 0.000 0.472 36 L N -0.702 120.552 121.223 0.052 0.000 3.016 36 L HA 0.203 4.542 4.340 -0.001 0.000 0.267 36 L C -0.343 176.573 176.870 0.076 0.000 1.182 36 L CA -0.397 54.489 54.840 0.076 0.000 0.997 36 L CB -0.016 42.114 42.059 0.118 0.000 1.354 36 L HN 0.297 nan 8.230 nan 0.000 0.569 37 N N 2.312 121.045 118.700 0.056 0.000 2.727 37 N HA -0.175 4.564 4.740 -0.001 0.000 0.249 37 N C -0.415 175.126 175.510 0.053 0.000 1.048 37 N CA 1.239 54.318 53.050 0.049 0.000 0.714 37 N CB -1.009 37.504 38.487 0.042 0.000 0.959 37 N HN 0.607 nan 8.380 nan 0.000 0.544 38 I N -4.306 116.302 120.570 0.062 0.000 2.969 38 I HA 0.589 4.758 4.170 -0.001 0.000 0.307 38 I C 0.776 176.931 176.117 0.062 0.000 1.149 38 I CA -0.907 60.430 61.300 0.062 0.000 1.008 38 I CB 2.212 40.264 38.000 0.086 0.000 1.232 38 I HN -0.025 nan 8.210 nan 0.000 0.435 39 T N -0.164 114.422 114.554 0.054 0.000 2.810 39 T HA 0.224 4.573 4.350 -0.001 0.000 0.277 39 T C 0.770 175.523 174.700 0.089 0.000 0.973 39 T CA 0.037 62.179 62.100 0.069 0.000 0.949 39 T CB 0.850 69.752 68.868 0.056 0.000 1.075 39 T HN 0.730 nan 8.240 nan 0.000 0.537 40 Y N 1.891 122.187 120.300 -0.007 0.000 2.163 40 Y HA 0.127 4.677 4.550 -0.000 0.000 0.288 40 Y C -0.994 174.922 175.900 0.026 0.000 1.136 40 Y CA 1.011 59.092 58.100 -0.033 0.000 1.147 40 Y CB -1.560 36.833 38.460 -0.112 0.000 0.987 40 Y HN 0.479 nan 8.280 nan 0.000 0.509 41 P HA -0.169 nan 4.420 nan 0.000 0.217 41 P C 1.237 178.438 177.300 -0.165 0.000 1.150 41 P CA 2.259 65.266 63.100 -0.155 0.000 0.832 41 P CB -0.083 31.602 31.700 -0.026 0.000 0.787 42 Q N -1.847 117.899 119.800 -0.092 0.000 2.124 42 Q HA -0.217 4.123 4.340 -0.001 0.000 0.202 42 Q C 2.120 178.040 176.000 -0.133 0.000 0.977 42 Q CA 1.361 57.107 55.803 -0.095 0.000 0.850 42 Q CB -0.781 27.934 28.738 -0.038 0.000 0.901 42 Q HN 0.357 nan 8.270 nan 0.000 0.429 43 Y N 1.073 121.228 120.300 -0.241 0.000 2.224 43 Y HA -0.202 4.349 4.550 0.001 0.000 0.289 43 Y C 1.734 177.437 175.900 -0.328 0.000 1.146 43 Y CA 1.160 59.115 58.100 -0.243 0.000 1.182 43 Y CB -0.005 38.351 38.460 -0.174 0.000 0.983 43 Y HN 0.007 nan 8.280 nan 0.000 0.524 44 L N -0.139 120.802 121.223 -0.470 0.000 2.093 44 L HA -0.182 4.157 4.340 -0.001 0.000 0.208 44 L C 2.855 179.482 176.870 -0.404 0.000 1.085 44 L CA 0.960 55.498 54.840 -0.502 0.000 0.755 44 L CB -0.975 40.840 42.059 -0.406 0.000 0.904 44 L HN 0.380 nan 8.230 nan 0.000 0.435 45 A N 0.169 122.787 122.820 -0.336 0.000 1.865 45 A HA -0.208 4.112 4.320 -0.001 0.000 0.217 45 A C 2.126 179.451 177.584 -0.431 0.000 1.191 45 A CA 1.469 53.328 52.037 -0.297 0.000 0.623 45 A CB -0.667 18.195 19.000 -0.231 0.000 0.826 45 A HN 0.242 nan 8.150 nan 0.000 0.444 46 L N -0.109 120.751 121.223 -0.606 0.000 2.042 46 L HA -0.166 4.173 4.340 -0.001 0.000 0.210 46 L C 2.539 178.733 176.870 -1.127 0.000 1.076 46 L CA 1.375 55.550 54.840 -1.109 0.000 0.749 46 L CB -1.362 39.788 42.059 -1.515 0.000 0.893 46 L HN 0.393 nan 8.230 nan 0.000 0.432 47 L N -1.438 119.350 121.223 -0.724 0.000 2.043 47 L HA -0.279 4.060 4.340 -0.001 0.000 0.212 47 L C 2.542 179.273 176.870 -0.232 0.000 1.075 47 L CA 1.243 55.885 54.840 -0.331 0.000 0.752 47 L CB -0.499 41.347 42.059 -0.356 0.000 0.891 47 L HN 0.285 nan 8.230 nan 0.000 0.432 48 L N -0.572 120.494 121.223 -0.263 0.000 2.005 48 L HA -0.234 4.105 4.340 -0.001 0.000 0.207 48 L C 2.545 179.321 176.870 -0.156 0.000 1.072 48 L CA 1.222 55.978 54.840 -0.140 0.000 0.744 48 L CB -0.437 41.581 42.059 -0.069 0.000 0.895 48 L HN 0.267 nan 8.230 nan 0.000 0.433 49 L N -1.549 119.524 121.223 -0.250 0.000 2.191 49 L HA -0.231 4.109 4.340 -0.001 0.000 0.212 49 L C 2.371 179.165 176.870 -0.127 0.000 1.103 49 L CA 1.010 55.723 54.840 -0.211 0.000 0.769 49 L CB -0.539 41.329 42.059 -0.318 0.000 0.908 49 L HN 0.459 nan 8.230 nan 0.000 0.438 50 W N 0.247 121.471 121.300 -0.126 0.000 2.678 50 W HA -0.070 4.589 4.660 -0.002 0.000 0.256 50 W C 2.382 178.796 176.519 -0.175 0.000 1.280 50 W CA 0.814 58.087 57.345 -0.120 0.000 1.345 50 W CB -0.264 29.133 29.460 -0.105 0.000 1.118 50 W HN 0.351 nan 8.180 nan 0.000 0.629 51 E N -0.681 119.442 120.200 -0.129 0.000 2.307 51 E HA -0.071 4.279 4.350 -0.001 0.000 0.195 51 E C 0.078 176.404 176.600 -0.455 0.000 0.975 51 E CA 0.760 56.936 56.400 -0.374 0.000 0.878 51 E CB 0.126 29.442 29.700 -0.640 0.000 0.845 51 E HN 0.053 nan 8.360 nan 0.000 0.488 52 H N 0.516 119.597 119.070 0.019 0.000 2.607 52 H HA 0.115 4.671 4.556 -0.001 0.000 0.248 52 H C 0.046 175.372 175.328 -0.004 0.000 1.355 52 H CA -0.218 55.830 56.048 0.000 0.000 1.524 52 H CB 0.768 30.516 29.762 -0.022 0.000 1.563 52 H HN 0.230 nan 8.280 nan 0.000 0.509 53 E N 2.162 122.415 120.200 0.089 0.000 2.301 53 E HA -0.201 4.148 4.350 -0.001 0.000 0.224 53 E C -0.256 176.368 176.600 0.041 0.000 1.092 53 E CA 1.584 58.021 56.400 0.062 0.000 0.913 53 E CB 0.357 30.091 29.700 0.057 0.000 0.776 53 E HN 0.389 nan 8.360 nan 0.000 0.465 54 T N -0.020 114.563 114.554 0.047 0.000 2.861 54 T HA 0.655 5.005 4.350 -0.001 0.000 0.287 54 T C -0.712 173.996 174.700 0.012 0.000 1.003 54 T CA -0.646 61.465 62.100 0.019 0.000 0.977 54 T CB 1.621 70.495 68.868 0.010 0.000 0.996 54 T HN 0.065 nan 8.240 nan 0.000 0.448 55 L N 1.892 123.108 121.223 -0.013 0.000 2.465 55 L HA 0.609 4.949 4.340 -0.001 0.000 0.257 55 L C 0.308 177.154 176.870 -0.041 0.000 0.988 55 L CA -1.171 53.648 54.840 -0.035 0.000 0.827 55 L CB 2.688 44.725 42.059 -0.037 0.000 1.397 55 L HN 0.732 nan 8.230 nan 0.000 0.410 56 T N -1.972 112.553 114.554 -0.049 0.000 2.913 56 T HA 0.335 4.685 4.350 -0.001 0.000 0.287 56 T C 1.170 175.841 174.700 -0.048 0.000 1.008 56 T CA -0.798 61.276 62.100 -0.043 0.000 1.067 56 T CB 1.696 70.540 68.868 -0.041 0.000 0.996 56 T HN 0.243 nan 8.240 nan 0.000 0.513 57 V N 1.954 121.843 119.914 -0.041 0.000 2.282 57 V HA -0.216 3.904 4.120 -0.001 0.000 0.249 57 V C 2.842 178.908 176.094 -0.046 0.000 1.057 57 V CA 2.377 64.651 62.300 -0.043 0.000 1.032 57 V CB -0.995 30.808 31.823 -0.033 0.000 0.645 57 V HN 1.076 nan 8.190 nan 0.000 0.447 58 K N 0.350 120.725 120.400 -0.040 0.000 2.015 58 K HA -0.316 4.004 4.320 -0.001 0.000 0.216 58 K C 2.284 178.850 176.600 -0.057 0.000 1.052 58 K CA 2.330 58.593 56.287 -0.040 0.000 0.937 58 K CB -0.286 32.193 32.500 -0.034 0.000 0.719 58 K HN 0.366 nan 8.250 nan 0.000 0.446 59 K N 0.049 120.410 120.400 -0.066 0.000 2.044 59 K HA -0.153 4.166 4.320 -0.001 0.000 0.210 59 K C 2.281 178.821 176.600 -0.100 0.000 1.049 59 K CA 2.284 58.517 56.287 -0.089 0.000 0.927 59 K CB -0.128 32.312 32.500 -0.100 0.000 0.713 59 K HN 0.263 nan 8.250 nan 0.000 0.443 60 M N -0.482 119.066 119.600 -0.086 0.000 2.108 60 M HA -0.155 4.325 4.480 -0.001 0.000 0.261 60 M C 2.291 178.531 176.300 -0.101 0.000 1.066 60 M CA 1.827 57.072 55.300 -0.091 0.000 1.107 60 M CB -0.610 31.941 32.600 -0.081 0.000 1.356 60 M HN 0.367 nan 8.290 nan 0.000 0.406 61 G N 0.113 108.864 108.800 -0.082 0.000 2.446 61 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.217 61 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.217 61 G C 1.270 176.097 174.900 -0.121 0.000 1.168 61 G CA 1.021 46.077 45.100 -0.072 0.000 0.771 61 G HN 0.487 nan 8.290 nan 0.000 0.551 62 E N 0.004 120.122 120.200 -0.136 0.000 2.021 62 E HA -0.184 4.166 4.350 -0.001 0.000 0.200 62 E C 2.775 179.127 176.600 -0.412 0.000 1.015 62 E CA 1.314 57.588 56.400 -0.210 0.000 0.824 62 E CB -0.115 29.497 29.700 -0.146 0.000 0.762 62 E HN 0.268 nan 8.360 nan 0.000 0.454 63 Q N 0.005 119.622 119.800 -0.306 0.000 2.181 63 Q HA -0.113 4.226 4.340 -0.001 0.000 0.205 63 Q C 2.104 177.885 176.000 -0.366 0.000 0.980 63 Q CA 1.098 56.709 55.803 -0.321 0.000 0.862 63 Q CB -0.062 28.578 28.738 -0.163 0.000 0.905 63 Q HN 0.371 nan 8.270 nan 0.000 0.429 64 L N -1.512 119.547 121.223 -0.272 0.000 2.607 64 L HA 0.088 4.427 4.340 -0.001 0.000 0.228 64 L C -0.283 176.581 176.870 -0.011 0.000 1.123 64 L CA -0.119 54.643 54.840 -0.129 0.000 0.890 64 L CB 0.040 42.051 42.059 -0.080 0.000 1.103 64 L HN 0.160 nan 8.230 nan 0.000 0.468 65 Y N -0.780 119.509 120.300 -0.018 0.000 3.589 65 Y HA -0.269 4.280 4.550 -0.001 0.000 0.218 65 Y C 0.138 176.046 175.900 0.014 0.000 1.234 65 Y CA -0.068 58.036 58.100 0.006 0.000 1.576 65 Y CB -1.910 36.553 38.460 0.007 0.000 1.487 65 Y HN 0.148 nan 8.280 nan 0.000 0.616 66 L N -0.153 121.115 121.223 0.076 0.000 2.257 66 L HA 0.687 5.027 4.340 -0.001 0.000 0.257 66 L C -0.216 176.670 176.870 0.028 0.000 1.033 66 L CA -1.076 53.796 54.840 0.054 0.000 0.835 66 L CB 1.945 44.020 42.059 0.026 0.000 1.398 66 L HN 0.135 nan 8.230 nan 0.000 0.429 67 D N -2.471 117.943 120.400 0.023 0.000 2.636 67 D HA 0.218 4.858 4.640 -0.001 0.000 0.275 67 D C 0.576 176.878 176.300 0.003 0.000 1.130 67 D CA -0.097 53.910 54.000 0.012 0.000 1.031 67 D CB 1.106 41.919 40.800 0.021 0.000 1.451 67 D HN 0.402 nan 8.370 nan 0.000 0.505 68 S N -1.017 114.683 115.700 -0.001 0.000 2.420 68 S HA -0.131 4.339 4.470 -0.001 0.000 0.237 68 S C 2.029 176.628 174.600 -0.000 0.000 1.023 68 S CA 1.251 59.449 58.200 -0.004 0.000 0.991 68 S CB -1.363 61.834 63.200 -0.005 0.000 0.792 68 S HN 0.712 nan 8.310 nan 0.000 0.488 69 G N 0.512 109.316 108.800 0.006 0.000 2.448 69 G HA2 -0.059 3.901 3.960 -0.001 0.000 0.219 69 G HA3 -0.059 3.901 3.960 -0.001 0.000 0.219 69 G C 1.345 176.250 174.900 0.008 0.000 1.127 69 G CA 1.348 46.453 45.100 0.008 0.000 0.766 69 G HN 0.594 nan 8.290 nan 0.000 0.552 70 T N 0.160 114.719 114.554 0.008 0.000 3.087 70 T HA 0.177 4.527 4.350 -0.001 0.000 0.237 70 T C 2.369 177.067 174.700 -0.004 0.000 0.990 70 T CA -0.118 61.986 62.100 0.007 0.000 1.160 70 T CB -0.059 68.817 68.868 0.014 0.000 0.923 70 T HN 0.083 nan 8.240 nan 0.000 0.442 71 L N 1.267 122.484 121.223 -0.010 0.000 2.131 71 L HA -0.115 4.224 4.340 -0.001 0.000 0.210 71 L C 2.766 179.624 176.870 -0.021 0.000 1.092 71 L CA 1.109 55.935 54.840 -0.022 0.000 0.759 71 L CB -0.919 41.123 42.059 -0.029 0.000 0.903 71 L HN 0.317 nan 8.230 nan 0.000 0.435 72 T N -0.021 114.525 114.554 -0.014 0.000 2.674 72 T HA -0.095 4.254 4.350 -0.001 0.000 0.265 72 T C -0.433 174.260 174.700 -0.011 0.000 1.039 72 T CA 1.549 63.641 62.100 -0.013 0.000 1.150 72 T CB -0.950 67.914 68.868 -0.008 0.000 0.864 72 T HN 0.258 nan 8.240 nan 0.000 0.427 73 P HA 0.026 nan 4.420 nan 0.000 0.216 73 P C 1.760 179.055 177.300 -0.008 0.000 1.153 73 P CA 0.856 63.953 63.100 -0.005 0.000 0.844 73 P CB -0.152 31.547 31.700 -0.000 0.000 0.787 74 M N -0.729 118.864 119.600 -0.012 0.000 2.065 74 M HA -0.155 4.325 4.480 -0.001 0.000 0.259 74 M C 1.851 178.136 176.300 -0.026 0.000 1.069 74 M CA 1.946 57.235 55.300 -0.018 0.000 1.110 74 M CB -0.760 31.826 32.600 -0.023 0.000 1.328 74 M HN -0.167 nan 8.290 nan 0.000 0.405 75 L N 0.134 121.338 121.223 -0.032 0.000 2.191 75 L HA -0.218 4.121 4.340 -0.001 0.000 0.212 75 L C 2.454 179.308 176.870 -0.027 0.000 1.103 75 L CA 1.114 55.931 54.840 -0.038 0.000 0.769 75 L CB -0.658 41.377 42.059 -0.040 0.000 0.908 75 L HN 0.337 nan 8.230 nan 0.000 0.438 76 K N 0.640 121.028 120.400 -0.019 0.000 2.026 76 K HA -0.165 4.154 4.320 -0.001 0.000 0.208 76 K C 2.181 178.774 176.600 -0.011 0.000 1.048 76 K CA 1.396 57.676 56.287 -0.013 0.000 0.929 76 K CB -0.030 32.465 32.500 -0.009 0.000 0.713 76 K HN 0.070 nan 8.250 nan 0.000 0.439 77 R N -0.206 120.288 120.500 -0.010 0.000 2.083 77 R HA -0.090 4.249 4.340 -0.001 0.000 0.237 77 R C 2.458 178.754 176.300 -0.007 0.000 1.137 77 R CA 2.237 58.333 56.100 -0.005 0.000 0.951 77 R CB -0.385 29.913 30.300 -0.003 0.000 0.851 77 R HN 0.257 nan 8.270 nan 0.000 0.434 78 M N 0.266 119.856 119.600 -0.016 0.000 2.202 78 M HA -0.199 4.280 4.480 -0.001 0.000 0.262 78 M C 1.855 178.146 176.300 -0.015 0.000 1.063 78 M CA 1.677 56.965 55.300 -0.021 0.000 1.097 78 M CB -0.209 32.365 32.600 -0.044 0.000 1.382 78 M HN 0.195 nan 8.290 nan 0.000 0.413 79 E N -0.068 120.123 120.200 -0.015 0.000 2.028 79 E HA -0.221 4.129 4.350 -0.001 0.000 0.191 79 E C 2.085 178.684 176.600 -0.003 0.000 0.988 79 E CA 0.967 57.361 56.400 -0.010 0.000 0.799 79 E CB -0.298 29.395 29.700 -0.011 0.000 0.755 79 E HN 0.468 nan 8.360 nan 0.000 0.447 80 Q N 0.964 120.763 119.800 -0.002 0.000 2.181 80 Q HA -0.232 4.107 4.340 -0.001 0.000 0.205 80 Q C 1.870 177.874 176.000 0.006 0.000 0.980 80 Q CA 1.301 57.106 55.803 0.002 0.000 0.862 80 Q CB 0.032 28.771 28.738 0.002 0.000 0.905 80 Q HN 0.262 nan 8.270 nan 0.000 0.429 81 Q N -0.647 119.157 119.800 0.007 0.000 2.444 81 Q HA 0.013 4.352 4.340 -0.001 0.000 0.206 81 Q C 0.434 176.444 176.000 0.017 0.000 0.948 81 Q CA 0.748 56.559 55.803 0.013 0.000 0.946 81 Q CB 0.090 28.836 28.738 0.014 0.000 1.027 81 Q HN 0.666 nan 8.270 nan 0.000 0.513 82 G N 0.948 109.756 108.800 0.013 0.000 2.160 82 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.251 82 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.251 82 G C 0.582 175.495 174.900 0.022 0.000 1.008 82 G CA 0.613 45.723 45.100 0.016 0.000 0.724 82 G HN 0.427 nan 8.290 nan 0.000 0.514 83 L N -0.657 120.575 121.223 0.016 0.000 2.513 83 L HA 0.470 4.809 4.340 -0.001 0.000 0.222 83 L C 1.356 178.226 176.870 -0.001 0.000 1.096 83 L CA 0.652 55.505 54.840 0.020 0.000 0.857 83 L CB -0.116 41.949 42.059 0.010 0.000 1.026 83 L HN 0.570 nan 8.230 nan 0.000 0.469 84 I N -3.519 117.044 120.570 -0.011 0.000 2.913 84 I HA 0.561 4.731 4.170 -0.001 0.000 0.302 84 I C -0.542 175.567 176.117 -0.013 0.000 1.246 84 I CA -0.632 60.656 61.300 -0.021 0.000 1.010 84 I CB 2.333 40.305 38.000 -0.047 0.000 1.259 84 I HN -0.166 nan 8.210 nan 0.000 0.434 85 T N 0.836 115.383 114.554 -0.012 0.000 2.918 85 T HA 0.631 4.980 4.350 -0.001 0.000 0.286 85 T C -0.536 174.156 174.700 -0.013 0.000 1.026 85 T CA -0.864 61.231 62.100 -0.008 0.000 1.031 85 T CB 2.050 70.916 68.868 -0.003 0.000 1.046 85 T HN 0.930 nan 8.240 nan 0.000 0.479 86 R N 1.586 122.079 120.500 -0.012 0.000 2.502 86 R HA 0.523 4.862 4.340 -0.001 0.000 0.300 86 R C -1.204 175.090 176.300 -0.010 0.000 0.984 86 R CA -0.738 55.354 56.100 -0.014 0.000 0.882 86 R CB 1.141 31.431 30.300 -0.016 0.000 1.180 86 R HN 0.989 nan 8.270 nan 0.000 0.444 87 K N 3.116 123.510 120.400 -0.010 0.000 2.464 87 K HA 0.389 4.708 4.320 -0.001 0.000 0.253 87 K C -1.079 175.515 176.600 -0.010 0.000 0.933 87 K CA -1.120 55.162 56.287 -0.008 0.000 0.801 87 K CB 2.134 34.631 32.500 -0.006 0.000 1.271 87 K HN 0.387 nan 8.250 nan 0.000 0.430 88 R N 1.201 121.696 120.500 -0.008 0.000 2.585 88 R HA 0.003 4.342 4.340 -0.001 0.000 0.275 88 R C -0.257 176.038 176.300 -0.009 0.000 1.018 88 R CA 0.464 56.559 56.100 -0.009 0.000 1.072 88 R CB 0.592 30.887 30.300 -0.007 0.000 0.953 88 R HN 0.728 nan 8.270 nan 0.000 0.419 89 S N 1.915 117.609 115.700 -0.011 0.000 2.549 89 S HA -0.023 4.446 4.470 -0.001 0.000 0.283 89 S C 0.975 175.569 174.600 -0.009 0.000 1.320 89 S CA -0.363 57.831 58.200 -0.011 0.000 1.058 89 S CB 0.969 64.161 63.200 -0.014 0.000 0.882 89 S HN 0.741 nan 8.310 nan 0.000 0.498 90 E N 3.552 123.747 120.200 -0.008 0.000 2.072 90 E HA -0.072 4.277 4.350 -0.001 0.000 0.190 90 E C 1.678 178.274 176.600 -0.007 0.000 0.982 90 E CA 1.765 58.161 56.400 -0.007 0.000 0.803 90 E CB -0.070 29.626 29.700 -0.006 0.000 0.755 90 E HN 0.856 nan 8.360 nan 0.000 0.453 91 E N 0.055 120.250 120.200 -0.009 0.000 2.007 91 E HA -0.136 4.213 4.350 -0.001 0.000 0.194 91 E C 0.230 176.825 176.600 -0.009 0.000 0.999 91 E CA 1.296 57.690 56.400 -0.009 0.000 0.811 91 E CB -0.026 29.667 29.700 -0.011 0.000 0.762 91 E HN 0.088 nan 8.360 nan 0.000 0.450 92 D N -0.159 120.235 120.400 -0.011 0.000 2.454 92 D HA 0.028 4.667 4.640 -0.001 0.000 0.247 92 D C 0.162 176.456 176.300 -0.010 0.000 1.129 92 D CA -0.137 53.857 54.000 -0.010 0.000 0.877 92 D CB 0.811 41.604 40.800 -0.012 0.000 1.082 92 D HN -0.099 nan 8.370 nan 0.000 0.537 93 E N 2.216 122.411 120.200 -0.008 0.000 2.448 93 E HA -0.159 4.191 4.350 -0.001 0.000 0.203 93 E C 1.252 177.848 176.600 -0.008 0.000 1.046 93 E CA 0.589 56.984 56.400 -0.008 0.000 0.871 93 E CB 0.273 29.969 29.700 -0.006 0.000 0.790 93 E HN 0.548 nan 8.360 nan 0.000 0.545 94 R N 0.441 120.936 120.500 -0.009 0.000 2.161 94 R HA 0.011 4.351 4.340 -0.001 0.000 0.213 94 R C 1.393 177.687 176.300 -0.011 0.000 1.055 94 R CA 0.475 56.570 56.100 -0.009 0.000 0.996 94 R CB 0.178 30.473 30.300 -0.008 0.000 0.901 94 R HN 0.015 nan 8.270 nan 0.000 0.456 95 S N -0.389 115.304 115.700 -0.013 0.000 2.687 95 S HA 0.479 4.948 4.470 -0.001 0.000 0.283 95 S C -0.051 174.540 174.600 -0.016 0.000 1.170 95 S CA -0.880 57.311 58.200 -0.016 0.000 1.008 95 S CB 2.163 65.351 63.200 -0.019 0.000 1.026 95 S HN -0.144 nan 8.310 nan 0.000 0.541 96 V N 1.946 121.849 119.914 -0.019 0.000 2.628 96 V HA 0.490 4.610 4.120 -0.001 0.000 0.306 96 V C -0.833 175.247 176.094 -0.022 0.000 1.045 96 V CA -0.857 61.432 62.300 -0.019 0.000 0.905 96 V CB 1.556 33.368 31.823 -0.018 0.000 0.997 96 V HN 0.834 nan 8.190 nan 0.000 0.436 97 L N 5.552 126.763 121.223 -0.020 0.000 2.275 97 L HA 0.529 4.868 4.340 -0.001 0.000 0.288 97 L C -0.379 176.478 176.870 -0.022 0.000 1.046 97 L CA -0.032 54.795 54.840 -0.021 0.000 0.805 97 L CB 1.252 43.301 42.059 -0.016 0.000 1.193 97 L HN 0.357 nan 8.230 nan 0.000 0.426 98 I N 3.150 123.703 120.570 -0.028 0.000 2.354 98 I HA 0.453 4.622 4.170 -0.001 0.000 0.292 98 I C -0.015 176.084 176.117 -0.030 0.000 0.989 98 I CA -0.198 61.082 61.300 -0.033 0.000 1.188 98 I CB 1.344 39.316 38.000 -0.047 0.000 1.342 98 I HN 0.530 nan 8.210 nan 0.000 0.457 99 S N 6.197 121.883 115.700 -0.024 0.000 2.548 99 S HA 0.644 5.113 4.470 -0.001 0.000 0.286 99 S C -0.204 174.386 174.600 -0.016 0.000 1.098 99 S CA -0.701 57.490 58.200 -0.015 0.000 0.930 99 S CB 2.367 65.566 63.200 -0.002 0.000 1.070 99 S HN 0.367 nan 8.310 nan 0.000 0.480 100 L N 2.441 123.661 121.223 -0.006 0.000 2.452 100 L HA 0.321 4.660 4.340 -0.001 0.000 0.267 100 L C 1.123 178.012 176.870 0.031 0.000 1.188 100 L CA -0.157 54.689 54.840 0.010 0.000 0.821 100 L CB 0.625 42.715 42.059 0.053 0.000 1.102 100 L HN 0.809 nan 8.230 nan 0.000 0.470 101 T N -2.266 112.312 114.554 0.040 0.000 2.944 101 T HA 0.237 4.587 4.350 -0.001 0.000 0.284 101 T C 0.825 175.561 174.700 0.060 0.000 1.010 101 T CA -0.845 61.279 62.100 0.040 0.000 1.025 101 T CB 1.305 70.193 68.868 0.033 0.000 1.079 101 T HN 0.641 nan 8.240 nan 0.000 0.516 102 E N 0.451 120.679 120.200 0.048 0.000 2.130 102 E HA -0.194 4.156 4.350 -0.001 0.000 0.196 102 E C 1.375 178.012 176.600 0.062 0.000 0.998 102 E CA 1.514 57.944 56.400 0.050 0.000 0.806 102 E CB -0.121 29.599 29.700 0.033 0.000 0.738 102 E HN 0.632 nan 8.360 nan 0.000 0.459 103 D N -0.060 120.376 120.400 0.060 0.000 2.117 103 D HA -0.085 4.554 4.640 -0.001 0.000 0.198 103 D C 2.021 178.388 176.300 0.111 0.000 0.982 103 D CA 1.286 55.327 54.000 0.069 0.000 0.828 103 D CB -0.557 40.276 40.800 0.054 0.000 0.967 103 D HN 0.276 nan 8.370 nan 0.000 0.464 104 G N 0.360 109.235 108.800 0.125 0.000 2.448 104 G HA2 -0.073 3.886 3.960 -0.001 0.000 0.218 104 G HA3 -0.073 3.886 3.960 -0.001 0.000 0.218 104 G C 1.623 176.757 174.900 0.389 0.000 1.135 104 G CA 0.935 46.151 45.100 0.194 0.000 0.784 104 G HN 0.376 nan 8.290 nan 0.000 0.543 105 A N 0.554 123.546 122.820 0.287 0.000 1.874 105 A HA 0.196 4.516 4.320 -0.001 0.000 0.214 105 A C 2.242 179.893 177.584 0.111 0.000 1.189 105 A CA 1.007 53.225 52.037 0.301 0.000 0.615 105 A CB -0.403 18.695 19.000 0.163 0.000 0.830 105 A HN 0.242 nan 8.150 nan 0.000 0.443 106 L N -0.606 120.661 121.223 0.073 0.000 2.127 106 L HA -0.134 4.206 4.340 -0.001 0.000 0.211 106 L C 2.278 179.142 176.870 -0.010 0.000 1.089 106 L CA 1.285 56.129 54.840 0.007 0.000 0.757 106 L CB -1.122 40.950 42.059 0.021 0.000 0.899 106 L HN 0.441 nan 8.230 nan 0.000 0.434 107 L N -0.293 120.984 121.223 0.090 0.000 2.265 107 L HA -0.196 4.144 4.340 -0.001 0.000 0.215 107 L C 2.484 179.337 176.870 -0.028 0.000 1.117 107 L CA 1.568 56.484 54.840 0.127 0.000 0.782 107 L CB -0.775 41.459 42.059 0.292 0.000 0.914 107 L HN 0.261 nan 8.230 nan 0.000 0.441 108 K N -0.444 119.707 120.400 -0.415 0.000 2.074 108 K HA -0.225 4.094 4.320 -0.001 0.000 0.209 108 K C 1.778 178.027 176.600 -0.585 0.000 1.048 108 K CA 1.580 57.092 56.287 -1.291 0.000 0.926 108 K CB -0.013 31.396 32.500 -1.819 0.000 0.713 108 K HN 0.377 nan 8.250 nan 0.000 0.444 109 E N 1.178 121.176 120.200 -0.336 0.000 2.065 109 E HA -0.214 4.135 4.350 -0.001 0.000 0.201 109 E C 1.735 178.262 176.600 -0.122 0.000 1.016 109 E CA 1.553 57.839 56.400 -0.191 0.000 0.818 109 E CB -0.288 29.340 29.700 -0.120 0.000 0.749 109 E HN 0.429 nan 8.360 nan 0.000 0.453 110 K N 0.197 120.553 120.400 -0.074 0.000 2.585 110 K HA 0.029 4.348 4.320 -0.001 0.000 0.194 110 K C 1.367 177.971 176.600 0.007 0.000 1.037 110 K CA 0.755 57.031 56.287 -0.017 0.000 0.964 110 K CB 0.118 32.630 32.500 0.021 0.000 0.787 110 K HN 0.045 nan 8.250 nan 0.000 0.488 111 A N 0.397 123.202 122.820 -0.025 0.000 2.469 111 A HA 0.093 4.412 4.320 -0.001 0.000 0.245 111 A C 1.650 179.256 177.584 0.038 0.000 1.221 111 A CA -0.279 51.801 52.037 0.071 0.000 0.946 111 A CB 0.240 19.369 19.000 0.216 0.000 1.049 111 A HN 0.110 nan 8.150 nan 0.000 0.529 112 V N 0.456 120.343 119.914 -0.046 0.000 2.490 112 V HA -0.147 3.972 4.120 -0.001 0.000 0.250 112 V C 0.909 177.005 176.094 0.003 0.000 1.061 112 V CA 2.499 64.776 62.300 -0.039 0.000 1.064 112 V CB -0.293 31.488 31.823 -0.069 0.000 0.670 112 V HN 0.559 nan 8.190 nan 0.000 0.461 113 D N -0.549 119.854 120.400 0.005 0.000 2.358 113 D HA 0.148 4.787 4.640 -0.001 0.000 0.224 113 D C 1.752 178.054 176.300 0.003 0.000 1.123 113 D CA -0.016 53.985 54.000 0.001 0.000 0.833 113 D CB 0.454 41.246 40.800 -0.013 0.000 0.946 113 D HN 0.406 nan 8.370 nan 0.000 0.505 114 I N 1.129 121.723 120.570 0.040 0.000 2.206 114 I HA -0.088 4.082 4.170 -0.001 0.000 0.239 114 I C -0.567 175.547 176.117 -0.005 0.000 1.078 114 I CA 0.778 62.084 61.300 0.012 0.000 1.367 114 I CB -2.158 35.892 38.000 0.083 0.000 1.078 114 I HN -0.093 nan 8.210 nan 0.000 0.413 115 P HA -0.129 nan 4.420 nan 0.000 0.216 115 P C 1.732 179.041 177.300 0.015 0.000 1.153 115 P CA 1.815 64.969 63.100 0.090 0.000 0.858 115 P CB -0.219 31.564 31.700 0.139 0.000 0.789 116 G N -1.106 107.699 108.800 0.008 0.000 2.421 116 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.216 116 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.216 116 G C 1.484 176.361 174.900 -0.040 0.000 1.171 116 G CA 1.585 46.679 45.100 -0.010 0.000 0.775 116 G HN 0.173 nan 8.290 nan 0.000 0.543 117 T N 1.505 116.022 114.554 -0.061 0.000 2.684 117 T HA -0.146 4.204 4.350 -0.001 0.000 0.267 117 T C 2.368 176.994 174.700 -0.124 0.000 1.036 117 T CA 1.335 63.382 62.100 -0.089 0.000 1.148 117 T CB -0.190 68.614 68.868 -0.107 0.000 0.863 117 T HN 0.138 nan 8.240 nan 0.000 0.436 118 I N 0.832 121.291 120.570 -0.185 0.000 2.226 118 I HA -0.101 4.068 4.170 -0.001 0.000 0.245 118 I C 2.282 178.336 176.117 -0.106 0.000 1.100 118 I CA 0.797 61.965 61.300 -0.221 0.000 1.374 118 I CB -0.619 37.174 38.000 -0.345 0.000 1.057 118 I HN 0.182 nan 8.210 nan 0.000 0.413 119 L N 0.524 121.711 121.223 -0.060 0.000 2.013 119 L HA -0.158 4.182 4.340 -0.001 0.000 0.212 119 L C 2.117 178.968 176.870 -0.032 0.000 1.073 119 L CA 2.164 56.989 54.840 -0.025 0.000 0.753 119 L CB -1.762 40.294 42.059 -0.005 0.000 0.890 119 L HN 0.395 nan 8.230 nan 0.000 0.432 120 G N -1.646 107.130 108.800 -0.041 0.000 3.135 120 G HA2 0.073 4.032 3.960 -0.001 0.000 0.208 120 G HA3 0.073 4.032 3.960 -0.001 0.000 0.208 120 G C 1.033 175.907 174.900 -0.044 0.000 1.212 120 G CA 0.210 45.288 45.100 -0.037 0.000 0.928 120 G HN 0.355 nan 8.290 nan 0.000 0.500 121 L N -1.496 119.697 121.223 -0.049 0.000 2.598 121 L HA 0.266 4.606 4.340 -0.001 0.000 0.205 121 L C 2.525 179.371 176.870 -0.039 0.000 1.054 121 L CA 1.035 55.844 54.840 -0.051 0.000 0.934 121 L CB -0.582 41.432 42.059 -0.075 0.000 1.704 121 L HN 0.114 nan 8.230 nan 0.000 0.491 122 S N 0.599 116.276 115.700 -0.038 0.000 2.383 122 S HA -0.166 4.303 4.470 -0.001 0.000 0.227 122 S C 2.060 176.651 174.600 -0.014 0.000 1.026 122 S CA 1.842 60.028 58.200 -0.023 0.000 0.981 122 S CB -0.059 63.134 63.200 -0.012 0.000 0.818 122 S HN 0.315 nan 8.310 nan 0.000 0.472 123 K N 0.816 121.209 120.400 -0.012 0.000 2.504 123 K HA 0.176 4.495 4.320 -0.001 0.000 0.195 123 K C 1.670 178.265 176.600 -0.009 0.000 1.036 123 K CA 1.149 57.432 56.287 -0.006 0.000 0.984 123 K CB -0.967 31.530 32.500 -0.004 0.000 0.788 123 K HN 0.717 nan 8.250 nan 0.000 0.488 124 Q N 0.271 120.062 119.800 -0.015 0.000 2.561 124 Q HA -0.037 4.302 4.340 -0.001 0.000 0.217 124 Q C 0.260 176.254 176.000 -0.011 0.000 0.980 124 Q CA 0.722 56.516 55.803 -0.014 0.000 0.927 124 Q CB -0.121 28.605 28.738 -0.020 0.000 0.980 124 Q HN 0.652 nan 8.270 nan 0.000 0.525 125 S N -2.218 113.477 115.700 -0.009 0.000 3.565 125 S HA 0.492 4.962 4.470 -0.001 0.000 0.242 125 S C 0.277 174.875 174.600 -0.003 0.000 1.023 125 S CA -0.332 57.864 58.200 -0.006 0.000 1.300 125 S CB 0.676 63.871 63.200 -0.007 0.000 1.198 125 S HN 0.274 nan 8.310 nan 0.000 0.697 126 G N 2.130 110.929 108.800 -0.001 0.000 3.717 126 G HA2 0.312 4.272 3.960 -0.001 0.000 0.258 126 G HA3 0.312 4.272 3.960 -0.001 0.000 0.258 126 G C -0.013 174.890 174.900 0.004 0.000 1.088 126 G CA -0.454 44.647 45.100 0.002 0.000 1.737 126 G HN 0.650 nan 8.290 nan 0.000 0.648 127 E N 0.582 120.784 120.200 0.003 0.000 3.465 127 E HA -0.089 4.261 4.350 -0.001 0.000 0.282 127 E C 0.068 176.675 176.600 0.012 0.000 1.119 127 E CA 0.275 56.678 56.400 0.006 0.000 1.177 127 E CB -0.230 29.474 29.700 0.006 0.000 1.022 127 E HN 0.437 nan 8.360 nan 0.000 0.446 128 D N 1.425 121.832 120.400 0.012 0.000 2.400 128 D HA -0.065 4.575 4.640 -0.001 0.000 0.243 128 D C 1.086 177.399 176.300 0.023 0.000 1.184 128 D CA -0.248 53.762 54.000 0.017 0.000 0.853 128 D CB -0.132 40.677 40.800 0.016 0.000 0.944 128 D HN 0.442 nan 8.370 nan 0.000 0.501 129 L N -0.635 120.601 121.223 0.022 0.000 2.198 129 L HA -0.366 3.973 4.340 -0.001 0.000 0.218 129 L C 1.896 178.792 176.870 0.044 0.000 1.084 129 L CA 1.700 56.557 54.840 0.028 0.000 0.779 129 L CB -0.675 41.402 42.059 0.030 0.000 0.890 129 L HN 0.099 nan 8.230 nan 0.000 0.439 130 K N -0.000 120.428 120.400 0.048 0.000 2.026 130 K HA -0.213 4.107 4.320 -0.001 0.000 0.208 130 K C 2.037 178.679 176.600 0.069 0.000 1.048 130 K CA 1.385 57.710 56.287 0.065 0.000 0.929 130 K CB -0.526 32.005 32.500 0.051 0.000 0.713 130 K HN 0.365 nan 8.250 nan 0.000 0.439 131 Q N 0.391 120.220 119.800 0.049 0.000 2.050 131 Q HA -0.160 4.180 4.340 -0.001 0.000 0.202 131 Q C 2.011 178.038 176.000 0.044 0.000 0.980 131 Q CA 1.289 57.119 55.803 0.045 0.000 0.840 131 Q CB -0.145 28.611 28.738 0.031 0.000 0.898 131 Q HN 0.233 nan 8.270 nan 0.000 0.424 132 L N 1.389 122.630 121.223 0.030 0.000 1.970 132 L HA -0.197 4.143 4.340 -0.001 0.000 0.212 132 L C 2.159 179.031 176.870 0.004 0.000 1.071 132 L CA 2.044 56.891 54.840 0.012 0.000 0.751 132 L CB -0.664 41.397 42.059 0.002 0.000 0.889 132 L HN 0.116 nan 8.230 nan 0.000 0.432 133 K N -0.908 119.503 120.400 0.018 0.000 2.059 133 K HA -0.256 4.064 4.320 -0.001 0.000 0.212 133 K C 2.356 178.998 176.600 0.071 0.000 1.050 133 K CA 1.934 58.218 56.287 -0.006 0.000 0.927 133 K CB -0.489 32.082 32.500 0.118 0.000 0.714 133 K HN 0.499 nan 8.250 nan 0.000 0.447 134 S N 0.259 116.075 115.700 0.194 0.000 2.353 134 S HA -0.211 4.258 4.470 -0.001 0.000 0.222 134 S C 2.044 176.753 174.600 0.182 0.000 1.035 134 S CA 1.498 59.858 58.200 0.267 0.000 1.025 134 S CB -0.329 62.960 63.200 0.148 0.000 0.902 134 S HN 0.396 nan 8.310 nan 0.000 0.440 135 A N 1.942 124.812 122.820 0.083 0.000 1.873 135 A HA -0.076 4.243 4.320 -0.001 0.000 0.218 135 A C 2.288 179.887 177.584 0.026 0.000 1.193 135 A CA 1.938 54.004 52.037 0.048 0.000 0.629 135 A CB -1.209 17.803 19.000 0.021 0.000 0.826 135 A HN 0.617 nan 8.150 nan 0.000 0.447 136 L N -2.200 118.997 121.223 -0.043 0.000 2.021 136 L HA -0.299 4.040 4.340 -0.001 0.000 0.215 136 L C 2.655 179.466 176.870 -0.097 0.000 1.074 136 L CA 2.055 56.825 54.840 -0.116 0.000 0.760 136 L CB -0.980 40.949 42.059 -0.217 0.000 0.889 136 L HN 0.513 nan 8.230 nan 0.000 0.433 137 Y N 0.121 120.430 120.300 0.015 0.000 2.128 137 Y HA -0.289 4.261 4.550 -0.000 0.000 0.284 137 Y C 2.915 178.826 175.900 0.018 0.000 1.154 137 Y CA 1.830 59.942 58.100 0.020 0.000 1.149 137 Y CB -0.784 37.693 38.460 0.028 0.000 0.976 137 Y HN 0.144 nan 8.280 nan 0.000 0.505 138 T N 0.375 115.043 114.554 0.189 0.000 2.737 138 T HA -0.187 4.162 4.350 -0.001 0.000 0.265 138 T C 1.875 176.618 174.700 0.072 0.000 1.038 138 T CA 1.271 63.439 62.100 0.114 0.000 1.144 138 T CB -0.643 68.277 68.868 0.087 0.000 0.866 138 T HN 0.145 nan 8.240 nan 0.000 0.434 139 L N 1.312 122.562 121.223 0.045 0.000 1.970 139 L HA -0.042 4.297 4.340 -0.001 0.000 0.212 139 L C 2.251 179.126 176.870 0.007 0.000 1.071 139 L CA 1.558 56.407 54.840 0.016 0.000 0.751 139 L CB -0.979 41.076 42.059 -0.007 0.000 0.889 139 L HN 0.166 nan 8.230 nan 0.000 0.432 140 L N 0.307 121.522 121.223 -0.014 0.000 2.051 140 L HA -0.240 4.099 4.340 -0.001 0.000 0.214 140 L C 2.637 179.510 176.870 0.004 0.000 1.076 140 L CA 2.683 57.486 54.840 -0.062 0.000 0.758 140 L CB -1.365 40.642 42.059 -0.087 0.000 0.890 140 L HN 0.527 nan 8.230 nan 0.000 0.433 141 E N -1.842 118.404 120.200 0.077 0.000 2.106 141 E HA -0.166 4.184 4.350 -0.001 0.000 0.192 141 E C 2.051 178.733 176.600 0.135 0.000 0.984 141 E CA 1.700 58.183 56.400 0.139 0.000 0.806 141 E CB -1.416 28.360 29.700 0.125 0.000 0.750 141 E HN 0.661 nan 8.360 nan 0.000 0.458 142 T N 0.655 115.257 114.554 0.079 0.000 2.770 142 T HA -0.018 4.332 4.350 -0.001 0.000 0.263 142 T C 2.031 176.757 174.700 0.044 0.000 1.039 142 T CA 1.182 63.315 62.100 0.054 0.000 1.142 142 T CB -0.236 68.653 68.868 0.034 0.000 0.868 142 T HN 0.237 nan 8.240 nan 0.000 0.435 143 L N 0.482 121.723 121.223 0.031 0.000 2.191 143 L HA 0.040 4.380 4.340 -0.001 0.000 0.212 143 L C 1.394 178.289 176.870 0.041 0.000 1.103 143 L CA 0.985 55.831 54.840 0.011 0.000 0.769 143 L CB -0.942 41.102 42.059 -0.024 0.000 0.908 143 L HN 0.349 nan 8.230 nan 0.000 0.438 144 H N 0.000 119.044 119.070 -0.043 0.000 2.539 144 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 144 H CA 0.000 56.046 56.048 -0.003 0.000 1.023 144 H CB 0.000 29.798 29.762 0.060 0.000 1.292 144 H HN 0.000 nan 8.280 nan 0.000 0.496