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 2oh1_1_C DATA FIRST_RESID 4 DATA SEQUENCE NKITAGGLEF LVRFAAPTDR LKINDLXIDT ARWLKESGST QWSDILHGFD DATA SEQUENCE VHNIEQRIEL GEVALFETEA GALAGAXIIR KTPSDWDTDL WEDLAIDKAY DATA SEQUENCE YLHRIXVSRA FSGISLSKQX IYFAEKLGIE XSVPFIRLDC IESNETLNQX DATA SEQUENCE YVRYGFQFSG KKNGFYLYQK EL 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 4 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 175.519 175.510 0.015 0.000 1.280 4 N CA 0.000 53.087 53.050 0.062 0.000 0.885 4 N CB 0.000 38.505 38.487 0.031 0.000 1.341 5 K N 1.190 121.637 120.400 0.079 0.000 2.502 5 K HA 0.727 5.047 4.320 -0.000 0.000 0.257 5 K C -0.783 175.919 176.600 0.170 0.000 0.938 5 K CA -0.807 55.531 56.287 0.085 0.000 0.819 5 K CB 2.479 35.019 32.500 0.065 0.000 1.333 5 K HN 0.446 nan 8.250 nan 0.000 0.434 6 I N -2.520 118.182 120.570 0.219 0.000 3.174 6 I HA 0.639 4.808 4.170 -0.000 0.000 0.313 6 I C -0.967 175.316 176.117 0.276 0.000 1.155 6 I CA -0.674 60.790 61.300 0.273 0.000 0.977 6 I CB 2.639 40.832 38.000 0.321 0.000 1.248 6 I HN 0.328 nan 8.210 nan 0.000 0.453 7 T N 2.147 116.843 114.554 0.237 0.000 2.886 7 T HA 0.839 5.189 4.350 -0.000 0.000 0.292 7 T C -0.788 174.040 174.700 0.215 0.000 1.012 7 T CA -0.609 61.620 62.100 0.214 0.000 0.982 7 T CB 1.664 70.595 68.868 0.106 0.000 1.018 7 T HN 0.962 nan 8.240 nan 0.000 0.451 8 A N 0.993 123.992 122.820 0.298 0.000 2.488 8 A HA 0.779 5.099 4.320 -0.000 0.000 0.298 8 A C 0.804 178.524 177.584 0.225 0.000 1.044 8 A CA -0.155 52.013 52.037 0.219 0.000 0.693 8 A CB 0.900 19.998 19.000 0.164 0.000 1.272 8 A HN 1.681 nan 8.150 nan 0.000 0.402 9 G N 0.649 109.527 108.800 0.130 0.000 2.225 9 G HA2 0.140 4.100 3.960 -0.000 0.000 0.267 9 G HA3 0.140 4.100 3.960 -0.000 0.000 0.267 9 G C 1.741 176.689 174.900 0.081 0.000 1.024 9 G CA 1.566 46.730 45.100 0.106 0.000 0.784 9 G HN 2.921 nan 8.290 nan 0.000 0.507 10 G N -2.320 106.517 108.800 0.063 0.000 2.179 10 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.260 10 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.260 10 G C 0.358 175.254 174.900 -0.007 0.000 0.977 10 G CA 0.702 45.819 45.100 0.028 0.000 0.641 10 G HN 1.820 nan 8.290 nan 0.000 0.533 11 L N 1.371 122.584 121.223 -0.016 0.000 2.282 11 L HA 0.746 5.086 4.340 -0.000 0.000 0.288 11 L C 0.305 176.978 176.870 -0.328 0.000 1.033 11 L CA -1.148 53.572 54.840 -0.199 0.000 0.807 11 L CB 1.424 43.343 42.059 -0.233 0.000 1.209 11 L HN 0.273 nan 8.230 nan 0.000 0.423 12 E N 3.485 123.479 120.200 -0.343 0.000 2.354 12 E HA 0.308 4.658 4.350 -0.000 0.000 0.269 12 E C -1.525 174.727 176.600 -0.580 0.000 1.036 12 E CA -0.258 55.980 56.400 -0.271 0.000 0.876 12 E CB 0.583 30.197 29.700 -0.143 0.000 1.009 12 E HN 0.513 nan 8.360 nan 0.000 0.416 13 F N 3.288 123.224 119.950 -0.023 0.000 2.520 13 F HA 0.365 4.892 4.527 -0.000 0.000 0.322 13 F C -0.306 175.456 175.800 -0.063 0.000 1.103 13 F CA -0.869 57.100 58.000 -0.051 0.000 0.926 13 F CB 1.171 40.164 39.000 -0.011 0.000 1.154 13 F HN 0.256 nan 8.300 nan 0.000 0.453 14 L N 3.724 124.974 121.223 0.044 0.000 2.312 14 L HA 0.654 4.994 4.340 -0.000 0.000 0.281 14 L C -0.660 176.084 176.870 -0.211 0.000 1.070 14 L CA -1.001 53.799 54.840 -0.067 0.000 0.805 14 L CB 1.225 43.237 42.059 -0.079 0.000 1.174 14 L HN 0.294 nan 8.230 nan 0.000 0.434 15 V N 3.458 123.160 119.914 -0.354 0.000 2.459 15 V HA 0.644 4.764 4.120 -0.000 0.000 0.295 15 V C -0.096 175.657 176.094 -0.568 0.000 1.029 15 V CA -0.657 61.187 62.300 -0.760 0.000 0.874 15 V CB 1.497 32.597 31.823 -1.205 0.000 0.985 15 V HN 0.919 nan 8.190 nan 0.000 0.438 16 R N 2.810 122.933 120.500 -0.629 0.000 2.707 16 R HA 0.622 4.962 4.340 -0.000 0.000 0.272 16 R C -1.707 174.289 176.300 -0.507 0.000 1.011 16 R CA -0.792 55.072 56.100 -0.394 0.000 0.893 16 R CB 1.342 31.524 30.300 -0.197 0.000 1.233 16 R HN 0.352 nan 8.270 nan 0.000 0.464 17 F N 1.372 121.236 119.950 -0.143 0.000 2.429 17 F HA 0.407 4.934 4.527 0.000 0.000 0.348 17 F C 1.172 176.919 175.800 -0.087 0.000 1.109 17 F CA 0.263 58.200 58.000 -0.105 0.000 1.232 17 F CB 1.218 40.184 39.000 -0.057 0.000 1.157 17 F HN 0.772 nan 8.300 nan 0.000 0.564 18 A N 2.313 125.180 122.820 0.079 0.000 2.483 18 A HA 0.542 4.862 4.320 -0.000 0.000 0.238 18 A C 0.028 177.645 177.584 0.055 0.000 1.070 18 A CA 0.058 52.115 52.037 0.034 0.000 0.770 18 A CB -0.248 18.770 19.000 0.031 0.000 1.008 18 A HN 0.931 nan 8.150 nan 0.000 0.497 19 A N 2.799 125.634 122.820 0.025 0.000 2.281 19 A HA 0.732 5.052 4.320 -0.000 0.000 0.329 19 A C -1.714 175.880 177.584 0.017 0.000 1.122 19 A CA -1.728 50.322 52.037 0.021 0.000 0.850 19 A CB 0.367 19.374 19.000 0.011 0.000 1.207 19 A HN 0.520 nan 8.150 nan 0.000 0.495 20 P HA -0.148 nan 4.420 nan 0.000 0.218 20 P C 1.446 178.752 177.300 0.010 0.000 1.148 20 P CA 2.253 65.361 63.100 0.013 0.000 0.822 20 P CB -0.042 31.665 31.700 0.011 0.000 0.784 21 T N -4.702 109.857 114.554 0.007 0.000 3.113 21 T HA -0.072 4.278 4.350 -0.000 0.000 0.263 21 T C 1.152 175.854 174.700 0.003 0.000 1.143 21 T CA 0.821 62.924 62.100 0.004 0.000 1.090 21 T CB -0.729 68.140 68.868 0.002 0.000 0.922 21 T HN 0.066 nan 8.240 nan 0.000 0.521 22 D N 1.012 121.414 120.400 0.004 0.000 2.349 22 D HA 0.035 4.675 4.640 -0.000 0.000 0.224 22 D C 2.052 178.356 176.300 0.006 0.000 1.029 22 D CA 0.058 54.059 54.000 0.002 0.000 0.879 22 D CB -0.182 40.616 40.800 -0.003 0.000 0.906 22 D HN 0.454 nan 8.370 nan 0.000 0.528 23 R N 0.689 121.195 120.500 0.009 0.000 2.091 23 R HA -0.169 4.170 4.340 -0.000 0.000 0.238 23 R C 2.049 178.354 176.300 0.008 0.000 1.136 23 R CA 0.921 57.028 56.100 0.012 0.000 0.959 23 R CB -0.311 29.997 30.300 0.012 0.000 0.856 23 R HN 0.099 nan 8.270 nan 0.000 0.437 24 L N 1.490 122.717 121.223 0.005 0.000 2.046 24 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 24 L C 2.266 179.137 176.870 0.002 0.000 1.077 24 L CA 1.887 56.729 54.840 0.003 0.000 0.747 24 L CB -0.443 41.617 42.059 0.003 0.000 0.896 24 L HN 0.088 nan 8.230 nan 0.000 0.432 25 K N -0.884 119.519 120.400 0.004 0.000 2.155 25 K HA -0.060 4.260 4.320 -0.000 0.000 0.203 25 K C 2.058 178.662 176.600 0.007 0.000 1.052 25 K CA 1.123 57.413 56.287 0.005 0.000 0.948 25 K CB -0.060 32.443 32.500 0.005 0.000 0.728 25 K HN 0.331 nan 8.250 nan 0.000 0.448 26 I N 0.891 121.467 120.570 0.010 0.000 2.202 26 I HA -0.273 3.897 4.170 -0.000 0.000 0.242 26 I C 2.102 178.229 176.117 0.017 0.000 1.091 26 I CA 1.094 62.405 61.300 0.019 0.000 1.368 26 I CB -0.358 37.659 38.000 0.028 0.000 1.058 26 I HN 0.225 nan 8.210 nan 0.000 0.410 27 N N 1.119 119.824 118.700 0.009 0.000 2.094 27 N HA -0.291 4.449 4.740 -0.000 0.000 0.191 27 N C 1.533 177.032 175.510 -0.018 0.000 1.023 27 N CA 1.973 55.020 53.050 -0.004 0.000 0.857 27 N CB -0.152 38.329 38.487 -0.010 0.000 1.013 27 N HN 0.329 nan 8.380 nan 0.000 0.426 28 D N -0.933 119.460 120.400 -0.013 0.000 2.123 28 D HA -0.129 4.511 4.640 -0.000 0.000 0.196 28 D C 0.827 177.109 176.300 -0.030 0.000 0.992 28 D CA 0.556 54.545 54.000 -0.018 0.000 0.833 28 D CB -0.098 40.698 40.800 -0.007 0.000 0.954 28 D HN 0.226 nan 8.370 nan 0.000 0.455 32 D N 1.350 121.683 120.400 -0.111 0.000 2.144 32 D HA -0.094 4.546 4.640 -0.000 0.000 0.200 32 D C 1.865 178.133 176.300 -0.054 0.000 0.978 32 D CA 2.019 55.985 54.000 -0.058 0.000 0.833 32 D CB -0.074 40.706 40.800 -0.032 0.000 0.961 32 D HN 0.319 nan 8.370 nan 0.000 0.470 33 T N 0.522 114.973 114.554 -0.171 0.000 2.857 33 T HA -0.023 4.327 4.350 -0.000 0.000 0.266 33 T C 2.043 176.641 174.700 -0.171 0.000 1.048 33 T CA 1.167 63.188 62.100 -0.132 0.000 1.139 33 T CB -0.154 68.591 68.868 -0.204 0.000 0.874 33 T HN 0.162 nan 8.240 nan 0.000 0.455 34 A N 1.978 124.476 122.820 -0.536 0.000 1.902 34 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 34 A C 2.386 179.942 177.584 -0.046 0.000 1.181 34 A CA 1.390 53.248 52.037 -0.299 0.000 0.623 34 A CB -0.486 18.322 19.000 -0.318 0.000 0.818 34 A HN 0.388 nan 8.150 nan 0.000 0.443 35 R N -2.249 118.228 120.500 -0.038 0.000 2.081 35 R HA -0.200 4.140 4.340 -0.000 0.000 0.235 35 R C 2.044 178.373 176.300 0.048 0.000 1.131 35 R CA 1.680 57.787 56.100 0.011 0.000 0.960 35 R CB -0.414 29.896 30.300 0.016 0.000 0.856 35 R HN 0.793 nan 8.270 nan 0.000 0.436 36 W N 1.346 122.614 121.300 -0.054 0.000 2.388 36 W HA -0.112 4.548 4.660 -0.000 0.000 0.294 36 W C 1.549 178.067 176.519 -0.002 0.000 1.212 36 W CA 1.130 58.460 57.345 -0.025 0.000 1.271 36 W CB -0.236 29.209 29.460 -0.026 0.000 1.126 36 W HN -0.027 nan 8.180 nan 0.000 0.535 37 L N 0.890 122.122 121.223 0.015 0.000 2.012 37 L HA -0.273 4.067 4.340 -0.000 0.000 0.210 37 L C 2.607 179.317 176.870 -0.267 0.000 1.073 37 L CA 2.005 56.738 54.840 -0.178 0.000 0.748 37 L CB -0.982 41.152 42.059 0.126 0.000 0.891 37 L HN -0.069 nan 8.230 nan 0.000 0.431 38 K N 0.314 120.634 120.400 -0.133 0.000 2.009 38 K HA -0.192 4.128 4.320 -0.000 0.000 0.210 38 K C 2.022 178.510 176.600 -0.187 0.000 1.049 38 K CA 1.971 58.189 56.287 -0.116 0.000 0.929 38 K CB -0.358 32.112 32.500 -0.050 0.000 0.714 38 K HN 0.056 nan 8.250 nan 0.000 0.440 39 E N -0.261 119.804 120.200 -0.226 0.000 2.153 39 E HA -0.136 4.214 4.350 -0.000 0.000 0.194 39 E C 2.048 178.450 176.600 -0.331 0.000 0.988 39 E CA 1.224 57.486 56.400 -0.229 0.000 0.811 39 E CB -0.645 28.950 29.700 -0.174 0.000 0.746 39 E HN 0.734 nan 8.360 nan 0.000 0.466 40 S N -0.854 114.487 115.700 -0.599 0.000 2.481 40 S HA 0.122 4.592 4.470 -0.000 0.000 0.231 40 S C 1.961 176.347 174.600 -0.356 0.000 0.996 40 S CA 0.860 58.680 58.200 -0.634 0.000 0.942 40 S CB -0.071 62.351 63.200 -1.296 0.000 0.768 40 S HN 0.784 nan 8.310 nan 0.000 0.520 41 G N 1.123 109.756 108.800 -0.278 0.000 2.153 41 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.252 41 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.252 41 G C 0.682 175.492 174.900 -0.150 0.000 0.994 41 G CA 0.663 45.662 45.100 -0.169 0.000 0.698 41 G HN 1.400 nan 8.290 nan 0.000 0.521 42 S N -0.894 114.686 115.700 -0.201 0.000 2.557 42 S HA 0.362 4.832 4.470 -0.000 0.000 0.223 42 S C 0.794 175.352 174.600 -0.070 0.000 0.969 42 S CA 0.712 58.836 58.200 -0.126 0.000 0.927 42 S CB 0.421 63.542 63.200 -0.131 0.000 0.806 42 S HN 0.528 nan 8.310 nan 0.000 0.489 43 T N 4.054 118.568 114.554 -0.065 0.000 2.908 43 T HA 0.157 4.507 4.350 -0.000 0.000 0.301 43 T C -0.021 174.674 174.700 -0.007 0.000 1.019 43 T CA 0.177 62.268 62.100 -0.015 0.000 1.152 43 T CB 0.376 69.243 68.868 -0.002 0.000 0.966 43 T HN 0.352 nan 8.240 nan 0.000 0.540 44 Q N 1.625 121.417 119.800 -0.012 0.000 2.297 44 Q HA 0.187 4.527 4.340 -0.000 0.000 0.269 44 Q C 1.378 177.375 176.000 -0.005 0.000 1.051 44 Q CA -0.838 54.945 55.803 -0.033 0.000 0.869 44 Q CB 1.281 29.943 28.738 -0.128 0.000 1.346 44 Q HN 0.975 nan 8.270 nan 0.000 0.457 45 W N 1.023 122.290 121.300 -0.055 0.000 2.364 45 W HA -0.183 4.477 4.660 -0.000 0.000 0.281 45 W C 1.018 177.508 176.519 -0.048 0.000 1.219 45 W CA 1.499 58.809 57.345 -0.058 0.000 1.220 45 W CB -0.761 28.650 29.460 -0.081 0.000 1.127 45 W HN 0.583 nan 8.180 nan 0.000 0.556 46 S N 0.792 116.048 115.700 -0.740 0.000 2.399 46 S HA -0.242 4.228 4.470 -0.000 0.000 0.231 46 S C 1.328 175.832 174.600 -0.160 0.000 1.022 46 S CA 1.629 59.474 58.200 -0.591 0.000 0.983 46 S CB -0.799 62.136 63.200 -0.442 0.000 0.803 46 S HN 0.169 nan 8.310 nan 0.000 0.480 47 D N 1.832 122.185 120.400 -0.078 0.000 2.144 47 D HA 0.047 4.687 4.640 -0.000 0.000 0.200 47 D C 1.930 178.246 176.300 0.027 0.000 0.978 47 D CA 1.047 55.047 54.000 0.001 0.000 0.833 47 D CB -0.272 40.560 40.800 0.053 0.000 0.961 47 D HN 0.471 nan 8.370 nan 0.000 0.470 48 I N 0.483 121.079 120.570 0.043 0.000 2.394 48 I HA -0.205 3.964 4.170 -0.000 0.000 0.251 48 I C 2.370 178.500 176.117 0.023 0.000 1.136 48 I CA 0.347 61.687 61.300 0.067 0.000 1.425 48 I CB -0.050 38.014 38.000 0.106 0.000 1.079 48 I HN -0.032 nan 8.210 nan 0.000 0.425 49 L N 0.215 121.414 121.223 -0.040 0.000 2.023 49 L HA -0.192 4.148 4.340 -0.000 0.000 0.205 49 L C 2.661 179.349 176.870 -0.302 0.000 1.073 49 L CA 2.017 56.740 54.840 -0.196 0.000 0.745 49 L CB -0.715 41.138 42.059 -0.344 0.000 0.900 49 L HN 0.209 nan 8.230 nan 0.000 0.435 50 H N -0.264 118.690 119.070 -0.192 0.000 2.403 50 H HA 0.238 4.794 4.556 -0.000 0.000 0.298 50 H C 1.388 176.617 175.328 -0.164 0.000 1.059 50 H CA 0.721 56.617 56.048 -0.252 0.000 1.363 50 H CB -0.468 29.109 29.762 -0.309 0.000 1.410 50 H HN 0.460 nan 8.280 nan 0.000 0.528 51 G N 0.527 109.325 108.800 -0.005 0.000 2.645 51 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.246 51 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.246 51 G C -0.751 174.056 174.900 -0.156 0.000 1.322 51 G CA -0.048 45.086 45.100 0.056 0.000 0.898 51 G HN 0.234 nan 8.290 nan 0.000 0.573 52 F N -0.125 119.880 119.950 0.091 0.000 2.520 52 F HA 0.486 5.013 4.527 -0.000 0.000 0.322 52 F C 0.340 176.187 175.800 0.078 0.000 1.103 52 F CA -0.600 57.449 58.000 0.081 0.000 0.926 52 F CB 2.163 41.201 39.000 0.063 0.000 1.154 52 F HN 0.381 nan 8.300 nan 0.000 0.453 53 D N 2.407 122.933 120.400 0.211 0.000 2.934 53 D HA 0.056 4.695 4.640 -0.000 0.000 0.237 53 D C 1.409 177.774 176.300 0.110 0.000 1.158 53 D CA 0.174 54.268 54.000 0.157 0.000 0.971 53 D CB 0.167 41.044 40.800 0.129 0.000 1.123 53 D HN 0.368 nan 8.370 nan 0.000 0.467 54 V N -0.440 119.505 119.914 0.052 0.000 2.759 54 V HA -0.137 3.983 4.120 -0.000 0.000 0.256 54 V C 1.738 177.733 176.094 -0.166 0.000 1.080 54 V CA 1.161 63.406 62.300 -0.092 0.000 1.101 54 V CB -0.620 31.084 31.823 -0.198 0.000 0.698 54 V HN 0.414 nan 8.190 nan 0.000 0.477 55 H N 1.060 120.171 119.070 0.069 0.000 2.512 55 H HA 0.201 4.757 4.556 -0.000 0.000 0.279 55 H C 0.748 176.104 175.328 0.047 0.000 0.999 55 H CA 1.272 57.352 56.048 0.053 0.000 1.283 55 H CB 0.204 29.996 29.762 0.051 0.000 1.421 55 H HN 0.555 nan 8.280 nan 0.000 0.554 56 N N 0.392 119.175 118.700 0.139 0.000 2.299 56 N HA 0.008 4.748 4.740 -0.000 0.000 0.246 56 N C 1.323 176.874 175.510 0.068 0.000 1.254 56 N CA 0.019 53.127 53.050 0.097 0.000 0.879 56 N CB 0.788 39.334 38.487 0.097 0.000 1.214 56 N HN 0.135 nan 8.380 nan 0.000 0.510 57 I N 2.018 122.622 120.570 0.056 0.000 2.264 57 I HA -0.240 3.930 4.170 -0.000 0.000 0.248 57 I C 1.951 178.091 176.117 0.039 0.000 1.111 57 I CA 1.833 63.161 61.300 0.047 0.000 1.382 57 I CB 0.093 38.114 38.000 0.035 0.000 1.060 57 I HN 0.103 nan 8.210 nan 0.000 0.418 58 E N -0.302 119.919 120.200 0.036 0.000 2.077 58 E HA -0.257 4.092 4.350 -0.000 0.000 0.193 58 E C 2.120 178.737 176.600 0.028 0.000 0.989 58 E CA 1.119 57.536 56.400 0.029 0.000 0.800 58 E CB -0.277 29.439 29.700 0.027 0.000 0.746 58 E HN 0.564 nan 8.360 nan 0.000 0.452 59 Q N 0.518 120.337 119.800 0.031 0.000 2.084 59 Q HA -0.110 4.230 4.340 -0.000 0.000 0.202 59 Q C 2.186 178.199 176.000 0.022 0.000 0.978 59 Q CA 1.020 56.838 55.803 0.025 0.000 0.844 59 Q CB -0.194 28.562 28.738 0.029 0.000 0.898 59 Q HN 0.184 nan 8.270 nan 0.000 0.426 60 R N 0.286 120.804 120.500 0.030 0.000 2.091 60 R HA -0.090 4.250 4.340 -0.000 0.000 0.238 60 R C 2.365 178.686 176.300 0.034 0.000 1.136 60 R CA 1.004 57.122 56.100 0.029 0.000 0.959 60 R CB -0.791 29.533 30.300 0.040 0.000 0.856 60 R HN 0.350 nan 8.270 nan 0.000 0.437 61 I N 0.716 121.308 120.570 0.037 0.000 2.202 61 I HA -0.230 3.940 4.170 -0.000 0.000 0.242 61 I C 2.431 178.562 176.117 0.024 0.000 1.091 61 I CA 1.323 62.647 61.300 0.041 0.000 1.368 61 I CB -0.332 37.689 38.000 0.036 0.000 1.058 61 I HN 0.072 nan 8.210 nan 0.000 0.410 62 E N 0.736 120.944 120.200 0.013 0.000 2.118 62 E HA -0.163 4.187 4.350 -0.000 0.000 0.195 62 E C 2.025 178.615 176.600 -0.016 0.000 0.992 62 E CA 0.990 57.391 56.400 0.001 0.000 0.804 62 E CB -0.525 29.177 29.700 0.004 0.000 0.741 62 E HN 0.531 nan 8.360 nan 0.000 0.458 63 L N -0.681 120.532 121.223 -0.017 0.000 2.599 63 L HA 0.229 4.569 4.340 -0.000 0.000 0.230 63 L C 1.696 178.517 176.870 -0.081 0.000 1.141 63 L CA 0.495 55.312 54.840 -0.038 0.000 0.877 63 L CB -0.266 41.779 42.059 -0.023 0.000 1.009 63 L HN 0.494 nan 8.230 nan 0.000 0.447 64 G N 0.872 109.627 108.800 -0.076 0.000 2.225 64 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.264 64 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.264 64 G C 0.367 175.202 174.900 -0.108 0.000 1.060 64 G CA 0.222 45.218 45.100 -0.174 0.000 0.833 64 G HN 0.546 nan 8.290 nan 0.000 0.498 65 E N -1.240 118.987 120.200 0.045 0.000 2.501 65 E HA 0.291 4.641 4.350 -0.000 0.000 0.201 65 E C 0.199 176.888 176.600 0.148 0.000 1.016 65 E CA 0.014 56.458 56.400 0.073 0.000 0.920 65 E CB 1.099 30.801 29.700 0.003 0.000 1.023 65 E HN 0.330 nan 8.360 nan 0.000 0.474 66 V N 1.587 121.633 119.914 0.220 0.000 2.376 66 V HA 0.488 4.608 4.120 -0.000 0.000 0.287 66 V C -0.250 175.885 176.094 0.068 0.000 1.015 66 V CA -0.903 61.480 62.300 0.138 0.000 0.834 66 V CB 1.353 33.227 31.823 0.085 0.000 1.001 66 V HN 0.108 nan 8.190 nan 0.000 0.428 67 A N 6.558 129.314 122.820 -0.107 0.000 2.274 67 A HA 0.863 5.183 4.320 -0.000 0.000 0.309 67 A C -0.574 176.770 177.584 -0.400 0.000 1.226 67 A CA -0.412 51.301 52.037 -0.540 0.000 0.853 67 A CB 0.482 19.153 19.000 -0.550 0.000 1.146 67 A HN 0.819 nan 8.150 nan 0.000 0.518 68 L N 1.884 122.758 121.223 -0.581 0.000 2.325 68 L HA 0.580 4.920 4.340 -0.000 0.000 0.278 68 L C -1.235 175.192 176.870 -0.738 0.000 1.023 68 L CA -0.372 54.228 54.840 -0.401 0.000 0.811 68 L CB 1.428 43.340 42.059 -0.246 0.000 1.249 68 L HN 0.647 nan 8.230 nan 0.000 0.431 69 F N 0.912 120.704 119.950 -0.263 0.000 2.445 69 F HA 0.461 4.988 4.527 -0.000 0.000 0.348 69 F C 0.112 175.821 175.800 -0.151 0.000 1.125 69 F CA -0.543 57.303 58.000 -0.257 0.000 0.983 69 F CB 1.498 40.274 39.000 -0.374 0.000 1.198 69 F HN 0.408 nan 8.300 nan 0.000 0.436 70 E N 0.771 120.997 120.200 0.044 0.000 2.288 70 E HA 0.447 4.797 4.350 -0.000 0.000 0.268 70 E C -0.529 176.099 176.600 0.047 0.000 0.885 70 E CA -1.069 55.344 56.400 0.022 0.000 0.767 70 E CB 2.318 31.987 29.700 -0.052 0.000 1.220 70 E HN 0.570 nan 8.360 nan 0.000 0.427 71 T N -1.076 113.446 114.554 -0.054 0.000 2.816 71 T HA 0.078 4.428 4.350 -0.000 0.000 0.282 71 T C 1.114 175.754 174.700 -0.101 0.000 0.993 71 T CA -0.515 61.486 62.100 -0.165 0.000 0.994 71 T CB 1.208 69.965 68.868 -0.186 0.000 1.025 71 T HN 0.505 nan 8.240 nan 0.000 0.529 72 E N 1.060 121.192 120.200 -0.113 0.000 2.097 72 E HA -0.132 4.218 4.350 -0.000 0.000 0.196 72 E C 2.141 178.715 176.600 -0.044 0.000 1.000 72 E CA 1.853 58.210 56.400 -0.072 0.000 0.804 72 E CB -0.901 28.756 29.700 -0.072 0.000 0.740 72 E HN 0.829 nan 8.360 nan 0.000 0.454 73 A N -1.183 121.618 122.820 -0.032 0.000 2.206 73 A HA 0.304 4.624 4.320 -0.000 0.000 0.211 73 A C 1.725 179.310 177.584 0.001 0.000 1.158 73 A CA 1.109 53.142 52.037 -0.007 0.000 0.761 73 A CB -0.496 18.511 19.000 0.012 0.000 0.801 73 A HN 0.498 nan 8.150 nan 0.000 0.473 74 G N -2.346 106.449 108.800 -0.010 0.000 2.159 74 G HA2 0.139 4.099 3.960 -0.000 0.000 0.227 74 G HA3 0.139 4.099 3.960 -0.000 0.000 0.227 74 G C 0.374 175.280 174.900 0.010 0.000 0.986 74 G CA 0.128 45.224 45.100 -0.006 0.000 0.651 74 G HN 1.539 nan 8.290 nan 0.000 0.523 75 A N 0.026 122.864 122.820 0.030 0.000 2.477 75 A HA 0.627 4.947 4.320 -0.000 0.000 0.246 75 A C 0.440 178.029 177.584 0.008 0.000 1.078 75 A CA 0.201 52.282 52.037 0.073 0.000 0.770 75 A CB 0.647 19.781 19.000 0.222 0.000 1.011 75 A HN 1.455 nan 8.150 nan 0.000 0.494 76 L N 3.520 124.763 121.223 0.033 0.000 2.312 76 L HA 0.492 4.832 4.340 -0.000 0.000 0.287 76 L C 1.113 177.978 176.870 -0.009 0.000 1.091 76 L CA 0.671 55.511 54.840 -0.000 0.000 0.846 76 L CB 0.278 42.344 42.059 0.012 0.000 1.219 76 L HN 0.755 nan 8.230 nan 0.000 0.439 77 A N 3.685 126.420 122.820 -0.142 0.000 1.970 77 A HA 0.555 4.875 4.320 -0.000 0.000 0.216 77 A C 1.003 178.495 177.584 -0.154 0.000 1.170 77 A CA 0.925 52.798 52.037 -0.273 0.000 0.645 77 A CB -0.376 18.197 19.000 -0.710 0.000 0.816 77 A HN 0.787 nan 8.150 nan 0.000 0.447 78 G N -2.892 105.845 108.800 -0.105 0.000 2.673 78 G HA2 0.666 4.626 3.960 -0.000 0.000 0.292 78 G HA3 0.666 4.626 3.960 -0.000 0.000 0.292 78 G C -0.942 174.015 174.900 0.096 0.000 1.450 78 G CA 0.149 45.203 45.100 -0.077 0.000 0.837 78 G HN 0.971 nan 8.290 nan 0.000 0.505 82 I N 5.700 126.304 120.570 0.056 0.000 2.412 82 I HA 0.314 4.484 4.170 -0.000 0.000 0.279 82 I C 0.381 176.483 176.117 -0.025 0.000 1.063 82 I CA -0.712 60.602 61.300 0.022 0.000 1.193 82 I CB 0.680 38.672 38.000 -0.013 0.000 1.370 82 I HN 0.284 nan 8.210 nan 0.000 0.479 83 R N 5.167 125.645 120.500 -0.037 0.000 2.442 83 R HA 0.177 4.517 4.340 -0.000 0.000 0.291 83 R C 0.626 177.007 176.300 0.134 0.000 1.069 83 R CA -0.075 56.006 56.100 -0.032 0.000 1.022 83 R CB 0.804 31.012 30.300 -0.154 0.000 0.976 83 R HN 0.521 nan 8.270 nan 0.000 0.443 84 K N 0.355 120.821 120.400 0.110 0.000 2.367 84 K HA 0.029 4.349 4.320 -0.000 0.000 0.194 84 K C 0.300 177.009 176.600 0.182 0.000 1.027 84 K CA 0.543 56.956 56.287 0.210 0.000 1.075 84 K CB 0.591 33.162 32.500 0.117 0.000 0.845 84 K HN 0.720 nan 8.250 nan 0.000 0.529 85 T N -0.738 113.891 114.554 0.125 0.000 2.916 85 T HA 0.330 4.680 4.350 -0.000 0.000 0.305 85 T C -3.075 171.617 174.700 -0.013 0.000 1.119 85 T CA -2.280 59.870 62.100 0.083 0.000 1.008 85 T CB 2.331 71.218 68.868 0.031 0.000 1.129 85 T HN -0.242 nan 8.240 nan 0.000 0.480 86 P HA 0.174 nan 4.420 nan 0.000 0.266 86 P C 0.495 177.683 177.300 -0.187 0.000 1.195 86 P CA -0.055 62.755 63.100 -0.483 0.000 0.768 86 P CB 0.590 31.947 31.700 -0.572 0.000 0.838 87 S N 1.697 117.332 115.700 -0.109 0.000 2.626 87 S HA 0.052 4.522 4.470 -0.000 0.000 0.257 87 S C 0.948 175.577 174.600 0.048 0.000 1.288 87 S CA -0.080 58.146 58.200 0.044 0.000 0.980 87 S CB 0.051 63.375 63.200 0.206 0.000 0.975 87 S HN 0.350 nan 8.310 nan 0.000 0.577 88 D N -0.008 120.452 120.400 0.099 0.000 2.144 88 D HA -0.091 4.549 4.640 -0.000 0.000 0.199 88 D C 1.520 177.901 176.300 0.136 0.000 0.984 88 D CA 1.145 55.201 54.000 0.095 0.000 0.834 88 D CB -0.375 40.489 40.800 0.107 0.000 0.955 88 D HN 0.732 nan 8.370 nan 0.000 0.465 89 W N 2.088 123.393 121.300 0.009 0.000 2.378 89 W HA -0.153 4.507 4.660 0.000 0.000 0.313 89 W C 1.145 177.667 176.519 0.006 0.000 1.197 89 W CA 1.126 58.476 57.345 0.008 0.000 1.304 89 W CB -0.068 29.401 29.460 0.016 0.000 1.148 89 W HN -0.092 nan 8.180 nan 0.000 0.494 90 D N 0.149 120.595 120.400 0.077 0.000 2.123 90 D HA -0.175 4.465 4.640 -0.000 0.000 0.196 90 D C 2.078 178.344 176.300 -0.057 0.000 0.992 90 D CA 2.335 56.319 54.000 -0.027 0.000 0.833 90 D CB -0.747 39.851 40.800 -0.337 0.000 0.954 90 D HN 0.131 nan 8.370 nan 0.000 0.455 91 T N 0.679 115.174 114.554 -0.098 0.000 2.684 91 T HA -0.197 4.153 4.350 -0.000 0.000 0.267 91 T C 1.607 176.272 174.700 -0.060 0.000 1.036 91 T CA 1.761 63.825 62.100 -0.061 0.000 1.148 91 T CB -0.356 68.483 68.868 -0.049 0.000 0.863 91 T HN 0.203 nan 8.240 nan 0.000 0.436 92 D N 0.151 120.472 120.400 -0.132 0.000 2.117 92 D HA -0.041 4.599 4.640 -0.000 0.000 0.198 92 D C 2.008 178.146 176.300 -0.270 0.000 0.982 92 D CA 0.482 54.369 54.000 -0.188 0.000 0.828 92 D CB -0.218 40.448 40.800 -0.223 0.000 0.967 92 D HN 0.128 nan 8.370 nan 0.000 0.464 93 L N -0.770 120.195 121.223 -0.430 0.000 2.056 93 L HA -0.010 4.330 4.340 -0.000 0.000 0.207 93 L C 1.363 178.036 176.870 -0.328 0.000 1.078 93 L CA 1.425 55.967 54.840 -0.496 0.000 0.749 93 L CB -0.406 41.233 42.059 -0.700 0.000 0.901 93 L HN 0.255 nan 8.230 nan 0.000 0.433 94 W N -0.072 121.113 121.300 -0.192 0.000 3.139 94 W HA 0.109 4.768 4.660 -0.000 0.000 0.260 94 W C 1.423 177.877 176.519 -0.107 0.000 1.312 94 W CA 0.359 57.636 57.345 -0.112 0.000 1.606 94 W CB 0.037 29.482 29.460 -0.025 0.000 1.118 94 W HN 0.206 nan 8.180 nan 0.000 0.675 95 E N -0.204 120.022 120.200 0.044 0.000 3.357 95 E HA -0.398 3.952 4.350 -0.000 0.000 0.416 95 E C 0.945 177.564 176.600 0.033 0.000 1.565 95 E CA 1.999 58.400 56.400 0.001 0.000 1.422 95 E CB -1.258 28.415 29.700 -0.045 0.000 1.536 95 E HN 0.073 nan 8.360 nan 0.000 0.459 96 D N 0.781 121.191 120.400 0.017 0.000 2.190 96 D HA -0.123 4.517 4.640 -0.000 0.000 0.200 96 D C 1.909 178.229 176.300 0.033 0.000 0.992 96 D CA 1.298 55.308 54.000 0.017 0.000 0.854 96 D CB -0.202 40.599 40.800 0.002 0.000 0.936 96 D HN 0.250 nan 8.370 nan 0.000 0.462 97 L N 0.093 121.361 121.223 0.075 0.000 2.591 97 L HA 0.187 4.527 4.340 -0.000 0.000 0.228 97 L C 2.112 179.014 176.870 0.055 0.000 1.133 97 L CA 0.081 54.957 54.840 0.060 0.000 0.880 97 L CB -0.199 41.953 42.059 0.154 0.000 1.033 97 L HN -0.038 nan 8.230 nan 0.000 0.450 98 A N 1.091 123.969 122.820 0.097 0.000 2.178 98 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 98 A C 2.067 179.669 177.584 0.029 0.000 1.157 98 A CA 1.137 53.215 52.037 0.068 0.000 0.689 98 A CB -0.621 18.412 19.000 0.054 0.000 0.787 98 A HN 0.604 nan 8.150 nan 0.000 0.465 99 I N -3.402 117.180 120.570 0.020 0.000 3.251 99 I HA 0.077 4.247 4.170 -0.000 0.000 0.277 99 I C -0.624 175.504 176.117 0.018 0.000 1.268 99 I CA -0.291 61.018 61.300 0.016 0.000 1.449 99 I CB -0.298 37.710 38.000 0.013 0.000 1.083 99 I HN -0.072 nan 8.210 nan 0.000 0.464 100 D N 3.070 123.473 120.400 0.005 0.000 2.372 100 D HA 0.005 4.645 4.640 -0.000 0.000 0.243 100 D C -0.046 176.280 176.300 0.043 0.000 1.121 100 D CA 0.047 54.065 54.000 0.031 0.000 0.898 100 D CB 1.171 41.952 40.800 -0.032 0.000 1.202 100 D HN -0.050 nan 8.370 nan 0.000 0.428 101 K N 0.421 120.856 120.400 0.057 0.000 2.383 101 K HA 0.541 4.860 4.320 -0.000 0.000 0.286 101 K C -0.659 175.924 176.600 -0.029 0.000 1.051 101 K CA -0.470 55.816 56.287 -0.001 0.000 0.974 101 K CB -0.046 32.425 32.500 -0.049 0.000 0.968 101 K HN 0.570 nan 8.250 nan 0.000 0.475 102 A N 4.381 127.144 122.820 -0.094 0.000 2.606 102 A HA 0.679 4.999 4.320 -0.000 0.000 0.293 102 A C -1.879 175.578 177.584 -0.212 0.000 1.082 102 A CA -0.814 51.075 52.037 -0.247 0.000 0.685 102 A CB 1.005 19.709 19.000 -0.493 0.000 1.284 102 A HN 0.716 nan 8.150 nan 0.000 0.408 103 Y N -0.022 120.152 120.300 -0.210 0.000 2.323 103 Y HA 0.558 5.108 4.550 -0.000 0.000 0.331 103 Y C -0.746 174.977 175.900 -0.296 0.000 1.092 103 Y CA -0.821 57.207 58.100 -0.120 0.000 1.150 103 Y CB 0.926 39.366 38.460 -0.034 0.000 1.200 103 Y HN 0.512 nan 8.280 nan 0.000 0.472 104 Y N 3.214 123.597 120.300 0.138 0.000 2.342 104 Y HA 0.408 4.958 4.550 -0.000 0.000 0.338 104 Y C -0.365 175.641 175.900 0.176 0.000 0.965 104 Y CA -0.764 57.409 58.100 0.121 0.000 1.159 104 Y CB 0.877 39.414 38.460 0.127 0.000 1.157 104 Y HN 0.360 nan 8.280 nan 0.000 0.486 105 L N 4.768 126.155 121.223 0.272 0.000 2.282 105 L HA 0.271 4.611 4.340 -0.000 0.000 0.287 105 L C 1.085 178.116 176.870 0.269 0.000 1.075 105 L CA -0.039 54.935 54.840 0.223 0.000 0.839 105 L CB 0.327 42.486 42.059 0.165 0.000 1.219 105 L HN 0.877 nan 8.230 nan 0.000 0.434 106 H N 1.880 120.981 119.070 0.051 0.000 2.372 106 H HA 0.111 4.667 4.556 -0.000 0.000 0.301 106 H C 0.433 175.710 175.328 -0.086 0.000 1.065 106 H CA 0.413 56.435 56.048 -0.043 0.000 1.364 106 H CB 0.644 30.374 29.762 -0.054 0.000 1.406 106 H HN 0.359 nan 8.280 nan 0.000 0.521 107 R N 0.313 120.877 120.500 0.107 0.000 2.536 107 R HA 0.389 4.729 4.340 -0.000 0.000 0.269 107 R C -1.713 174.639 176.300 0.087 0.000 1.113 107 R CA -0.263 55.858 56.100 0.036 0.000 0.948 107 R CB 1.121 31.403 30.300 -0.029 0.000 1.237 107 R HN 0.010 nan 8.270 nan 0.000 0.441 111 S N 5.077 120.752 115.700 -0.040 0.000 2.560 111 S HA 0.294 4.764 4.470 -0.000 0.000 0.284 111 S C 1.126 175.686 174.600 -0.067 0.000 1.327 111 S CA -0.333 57.861 58.200 -0.011 0.000 1.055 111 S CB 1.176 64.447 63.200 0.117 0.000 0.868 111 S HN 0.643 nan 8.310 nan 0.000 0.506 112 R N 2.525 122.935 120.500 -0.150 0.000 2.127 112 R HA -0.035 4.305 4.340 -0.000 0.000 0.238 112 R C 2.500 178.694 176.300 -0.176 0.000 1.134 112 R CA 1.555 57.519 56.100 -0.227 0.000 0.975 112 R CB -2.050 28.121 30.300 -0.215 0.000 0.865 112 R HN 0.908 nan 8.270 nan 0.000 0.447 113 A N -0.235 122.489 122.820 -0.160 0.000 2.024 113 A HA -0.103 4.217 4.320 -0.000 0.000 0.220 113 A C 1.078 178.270 177.584 -0.653 0.000 1.164 113 A CA 1.121 52.931 52.037 -0.379 0.000 0.643 113 A CB -0.376 18.376 19.000 -0.414 0.000 0.806 113 A HN 0.261 nan 8.150 nan 0.000 0.451 114 F N 0.302 120.226 119.950 -0.043 0.000 2.791 114 F HA 0.200 4.727 4.527 -0.000 0.000 0.308 114 F C 1.116 176.870 175.800 -0.077 0.000 1.138 114 F CA -0.051 57.940 58.000 -0.016 0.000 1.294 114 F CB 0.149 39.163 39.000 0.025 0.000 0.975 114 F HN 0.127 nan 8.300 nan 0.000 0.512 115 S N -0.632 115.042 115.700 -0.043 0.000 2.603 115 S HA 0.555 5.025 4.470 -0.000 0.000 0.268 115 S C 1.275 175.849 174.600 -0.044 0.000 1.317 115 S CA 0.129 58.273 58.200 -0.093 0.000 1.012 115 S CB 1.341 64.416 63.200 -0.207 0.000 0.926 115 S HN 0.777 nan 8.310 nan 0.000 0.539 116 G N 0.769 109.550 108.800 -0.032 0.000 2.143 116 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.248 116 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.248 116 G C 0.262 175.176 174.900 0.024 0.000 0.991 116 G CA 0.383 45.483 45.100 -0.000 0.000 0.689 116 G HN 1.659 nan 8.290 nan 0.000 0.522 117 I N -4.052 116.540 120.570 0.037 0.000 4.050 117 I HA 0.563 4.733 4.170 -0.000 0.000 0.327 117 I C 0.968 177.108 176.117 0.039 0.000 1.473 117 I CA 0.296 61.632 61.300 0.060 0.000 1.124 117 I CB 0.303 38.377 38.000 0.124 0.000 1.129 117 I HN 0.170 nan 8.210 nan 0.000 0.428 118 S N 1.379 117.091 115.700 0.019 0.000 3.641 118 S HA -0.186 4.284 4.470 -0.000 0.000 0.346 118 S C 1.076 175.656 174.600 -0.033 0.000 1.074 118 S CA 0.880 59.089 58.200 0.014 0.000 1.026 118 S CB -1.677 61.543 63.200 0.034 0.000 0.908 118 S HN 0.676 nan 8.310 nan 0.000 0.479 119 L N 1.510 122.682 121.223 -0.084 0.000 2.042 119 L HA -0.102 4.237 4.340 -0.000 0.000 0.210 119 L C 2.163 178.898 176.870 -0.226 0.000 1.076 119 L CA 2.660 57.370 54.840 -0.217 0.000 0.749 119 L CB -1.001 40.850 42.059 -0.347 0.000 0.893 119 L HN 0.442 nan 8.230 nan 0.000 0.432 120 S N -0.510 115.110 115.700 -0.133 0.000 2.372 120 S HA -0.313 4.157 4.470 -0.000 0.000 0.227 120 S C 1.996 176.596 174.600 -0.001 0.000 1.044 120 S CA 1.868 60.027 58.200 -0.068 0.000 1.050 120 S CB -0.402 62.820 63.200 0.036 0.000 0.901 120 S HN 0.479 nan 8.310 nan 0.000 0.447 121 K N 0.674 121.085 120.400 0.019 0.000 2.063 121 K HA -0.112 4.208 4.320 -0.000 0.000 0.208 121 K C 0.861 177.419 176.600 -0.071 0.000 1.048 121 K CA 0.937 57.160 56.287 -0.106 0.000 0.928 121 K CB 0.007 32.328 32.500 -0.299 0.000 0.713 121 K HN 0.281 nan 8.250 nan 0.000 0.442 125 Y N 2.376 122.732 120.300 0.095 0.000 2.181 125 Y HA -0.266 4.284 4.550 -0.000 0.000 0.288 125 Y C 2.334 178.306 175.900 0.119 0.000 1.146 125 Y CA 2.137 60.279 58.100 0.071 0.000 1.164 125 Y CB -0.386 38.092 38.460 0.030 0.000 0.982 125 Y HN 0.261 nan 8.280 nan 0.000 0.515 126 F N 0.634 120.580 119.950 -0.007 0.000 2.120 126 F HA -0.236 4.291 4.527 -0.000 0.000 0.300 126 F C 2.309 178.093 175.800 -0.026 0.000 1.095 126 F CA 1.953 59.931 58.000 -0.036 0.000 1.249 126 F CB -0.904 38.219 39.000 0.205 0.000 0.995 126 F HN 0.066 nan 8.300 nan 0.000 0.480 127 A N 0.144 122.960 122.820 -0.008 0.000 1.908 127 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 127 A C 2.112 179.654 177.584 -0.069 0.000 1.181 127 A CA 1.918 53.933 52.037 -0.037 0.000 0.627 127 A CB -0.925 18.176 19.000 0.170 0.000 0.818 127 A HN 0.601 nan 8.150 nan 0.000 0.445 128 E N -0.422 119.725 120.200 -0.089 0.000 2.058 128 E HA -0.169 4.181 4.350 -0.000 0.000 0.194 128 E C 2.277 178.731 176.600 -0.243 0.000 0.997 128 E CA 1.593 57.914 56.400 -0.132 0.000 0.801 128 E CB -0.165 29.482 29.700 -0.088 0.000 0.746 128 E HN 0.421 nan 8.360 nan 0.000 0.450 129 K N 0.493 120.635 120.400 -0.430 0.000 2.057 129 K HA -0.128 4.192 4.320 -0.000 0.000 0.207 129 K C 2.109 178.517 176.600 -0.319 0.000 1.049 129 K CA 0.978 57.020 56.287 -0.408 0.000 0.931 129 K CB -0.699 31.493 32.500 -0.513 0.000 0.714 129 K HN 0.134 nan 8.250 nan 0.000 0.440 130 L N 0.747 121.711 121.223 -0.431 0.000 2.017 130 L HA 0.052 4.392 4.340 -0.000 0.000 0.208 130 L C 2.387 179.236 176.870 -0.035 0.000 1.073 130 L CA 2.401 57.068 54.840 -0.288 0.000 0.745 130 L CB -1.234 40.565 42.059 -0.433 0.000 0.894 130 L HN 0.327 nan 8.230 nan 0.000 0.432 131 G N -0.355 108.470 108.800 0.043 0.000 2.442 131 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.219 131 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.219 131 G C 1.641 176.453 174.900 -0.148 0.000 1.141 131 G CA 1.210 46.270 45.100 -0.067 0.000 0.763 131 G HN 0.486 nan 8.290 nan 0.000 0.554 132 I N 0.292 120.778 120.570 -0.140 0.000 2.179 132 I HA -0.062 4.108 4.170 -0.000 0.000 0.242 132 I C 2.023 178.076 176.117 -0.106 0.000 1.088 132 I CA 0.462 61.682 61.300 -0.133 0.000 1.357 132 I CB -0.335 37.590 38.000 -0.124 0.000 1.051 132 I HN 0.184 nan 8.210 nan 0.000 0.409 136 V N 4.365 124.114 119.914 -0.275 0.000 2.364 136 V HA 0.292 4.412 4.120 -0.000 0.000 0.272 136 V C -1.307 174.549 176.094 -0.396 0.000 1.036 136 V CA -1.507 60.552 62.300 -0.402 0.000 0.880 136 V CB 1.320 32.671 31.823 -0.786 0.000 0.991 136 V HN 0.205 nan 8.190 nan 0.000 0.460 137 P HA 0.040 nan 4.420 nan 0.000 0.225 137 P C -0.161 176.617 177.300 -0.869 0.000 1.156 137 P CA 0.800 63.523 63.100 -0.629 0.000 0.787 137 P CB 0.266 31.523 31.700 -0.740 0.000 0.802 138 F N -0.306 119.487 119.950 -0.261 0.000 2.556 138 F HA 0.385 4.912 4.527 -0.000 0.000 0.314 138 F C 0.319 175.953 175.800 -0.276 0.000 1.106 138 F CA -1.344 56.507 58.000 -0.248 0.000 0.911 138 F CB 1.483 40.318 39.000 -0.275 0.000 1.190 138 F HN -0.345 nan 8.300 nan 0.000 0.448 139 I N 3.190 123.776 120.570 0.027 0.000 2.359 139 I HA 0.497 4.667 4.170 -0.000 0.000 0.294 139 I C -0.237 175.952 176.117 0.121 0.000 0.987 139 I CA -0.731 60.611 61.300 0.070 0.000 1.225 139 I CB 1.545 39.643 38.000 0.163 0.000 1.366 139 I HN 0.607 nan 8.210 nan 0.000 0.466 140 R N 6.218 126.681 120.500 -0.062 0.000 2.686 140 R HA 0.860 5.200 4.340 -0.000 0.000 0.286 140 R C -1.241 175.108 176.300 0.081 0.000 0.969 140 R CA -0.749 55.289 56.100 -0.104 0.000 0.898 140 R CB 2.574 32.336 30.300 -0.897 0.000 1.183 140 R HN 0.443 nan 8.270 nan 0.000 0.456 141 L N -1.389 119.955 121.223 0.201 0.000 2.828 141 L HA 0.690 5.030 4.340 -0.000 0.000 0.264 141 L C -1.451 175.569 176.870 0.250 0.000 1.106 141 L CA -1.145 53.775 54.840 0.133 0.000 0.955 141 L CB 1.100 43.050 42.059 -0.181 0.000 1.558 141 L HN 0.674 nan 8.230 nan 0.000 0.386 142 D N -1.441 119.093 120.400 0.224 0.000 2.583 142 D HA 0.756 5.396 4.640 -0.000 0.000 0.248 142 D C -0.919 175.683 176.300 0.504 0.000 1.209 142 D CA -0.317 53.909 54.000 0.377 0.000 0.848 142 D CB 1.854 42.826 40.800 0.287 0.000 1.431 142 D HN 1.171 nan 8.370 nan 0.000 0.436 143 C N -0.496 119.178 119.300 0.623 0.000 3.239 143 C HA 0.810 5.270 4.460 -0.000 0.000 0.317 143 C C 0.131 175.253 174.990 0.220 0.000 1.310 143 C CA -1.222 58.066 59.018 0.450 0.000 1.371 143 C CB -0.048 27.902 27.740 0.350 0.000 1.714 143 C HN 0.955 nan 8.230 nan 0.000 0.473 144 I N 0.218 120.674 120.570 -0.189 0.000 2.836 144 I HA 0.289 4.459 4.170 -0.000 0.000 0.285 144 I C 1.265 177.145 176.117 -0.396 0.000 1.174 144 I CA 0.229 61.214 61.300 -0.525 0.000 1.405 144 I CB 0.480 38.063 38.000 -0.696 0.000 1.385 144 I HN 0.858 nan 8.210 nan 0.000 0.594 145 E N 2.443 122.304 120.200 -0.565 0.000 2.085 145 E HA -0.192 4.158 4.350 -0.000 0.000 0.194 145 E C 1.802 178.133 176.600 -0.448 0.000 0.994 145 E CA 1.892 57.706 56.400 -0.977 0.000 0.801 145 E CB -0.090 29.203 29.700 -0.678 0.000 0.743 145 E HN 0.912 nan 8.360 nan 0.000 0.453 146 S N 0.542 116.108 115.700 -0.223 0.000 2.605 146 S HA 0.021 4.491 4.470 -0.000 0.000 0.217 146 S C 0.677 175.231 174.600 -0.076 0.000 0.958 146 S CA -0.362 57.780 58.200 -0.098 0.000 0.919 146 S CB 0.032 63.202 63.200 -0.050 0.000 0.780 146 S HN -0.002 nan 8.310 nan 0.000 0.507 147 N N 2.675 121.314 118.700 -0.101 0.000 2.807 147 N HA 0.151 4.891 4.740 -0.000 0.000 0.259 147 N C 0.669 176.142 175.510 -0.062 0.000 1.149 147 N CA -0.005 52.993 53.050 -0.085 0.000 1.042 147 N CB 0.154 38.575 38.487 -0.109 0.000 1.367 147 N HN 0.467 nan 8.380 nan 0.000 0.516 148 E N 0.479 120.653 120.200 -0.044 0.000 2.118 148 E HA -0.163 4.187 4.350 -0.000 0.000 0.195 148 E C 0.916 177.474 176.600 -0.069 0.000 0.992 148 E CA 1.464 57.847 56.400 -0.028 0.000 0.804 148 E CB 0.220 29.910 29.700 -0.017 0.000 0.741 148 E HN 0.554 nan 8.360 nan 0.000 0.458 149 T N 1.437 115.934 114.554 -0.095 0.000 2.708 149 T HA -0.117 4.233 4.350 -0.000 0.000 0.266 149 T C 1.946 176.496 174.700 -0.251 0.000 1.037 149 T CA 0.856 62.875 62.100 -0.136 0.000 1.146 149 T CB -0.122 68.683 68.868 -0.105 0.000 0.865 149 T HN 0.101 nan 8.240 nan 0.000 0.435 150 L N 0.848 121.879 121.223 -0.320 0.000 2.179 150 L HA -0.009 4.331 4.340 -0.000 0.000 0.208 150 L C 2.587 179.036 176.870 -0.701 0.000 1.096 150 L CA 0.637 55.079 54.840 -0.663 0.000 0.779 150 L CB -0.537 41.109 42.059 -0.688 0.000 0.922 150 L HN 0.208 nan 8.230 nan 0.000 0.443 151 N N 0.198 118.735 118.700 -0.273 0.000 2.069 151 N HA -0.141 4.599 4.740 -0.000 0.000 0.191 151 N C 0.973 176.407 175.510 -0.127 0.000 1.031 151 N CA 0.929 53.941 53.050 -0.063 0.000 0.852 151 N CB -0.183 38.413 38.487 0.182 0.000 1.018 151 N HN 0.443 nan 8.380 nan 0.000 0.423 155 V N 2.045 122.000 119.914 0.068 0.000 2.332 155 V HA -0.281 3.839 4.120 -0.000 0.000 0.248 155 V C 2.454 178.658 176.094 0.185 0.000 1.055 155 V CA 2.635 65.041 62.300 0.178 0.000 1.038 155 V CB -0.514 31.399 31.823 0.149 0.000 0.651 155 V HN 0.342 nan 8.190 nan 0.000 0.450 156 R N -0.922 119.647 120.500 0.115 0.000 2.096 156 R HA -0.178 4.162 4.340 -0.000 0.000 0.235 156 R C 2.014 178.536 176.300 0.370 0.000 1.127 156 R CA 1.682 57.886 56.100 0.172 0.000 0.968 156 R CB -0.185 30.170 30.300 0.092 0.000 0.861 156 R HN 0.497 nan 8.270 nan 0.000 0.440 157 Y N -0.353 120.071 120.300 0.207 0.000 2.529 157 Y HA 0.242 4.792 4.550 -0.000 0.000 0.290 157 Y C 1.493 177.521 175.900 0.214 0.000 1.177 157 Y CA 0.350 58.598 58.100 0.246 0.000 1.305 157 Y CB 0.167 38.859 38.460 0.387 0.000 1.047 157 Y HN 0.442 nan 8.280 nan 0.000 0.522 158 G N -0.933 108.071 108.800 0.340 0.000 2.144 158 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.218 158 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.218 158 G C -0.059 174.899 174.900 0.097 0.000 0.988 158 G CA -0.528 44.668 45.100 0.160 0.000 0.659 158 G HN 0.141 nan 8.290 nan 0.000 0.522 159 F N 0.997 121.069 119.950 0.203 0.000 2.418 159 F HA 0.552 5.079 4.527 -0.000 0.000 0.341 159 F C 0.938 176.926 175.800 0.313 0.000 1.120 159 F CA 0.027 58.165 58.000 0.231 0.000 1.232 159 F CB 1.028 40.139 39.000 0.185 0.000 1.175 159 F HN 0.169 nan 8.300 nan 0.000 0.569 160 Q N 2.627 122.715 119.800 0.480 0.000 2.241 160 Q HA 0.281 4.621 4.340 -0.000 0.000 0.254 160 Q C -1.001 175.258 176.000 0.432 0.000 0.917 160 Q CA -0.921 55.122 55.803 0.399 0.000 0.919 160 Q CB 0.963 29.848 28.738 0.245 0.000 1.237 160 Q HN 0.579 nan 8.270 nan 0.000 0.434 161 F N 2.939 122.988 119.950 0.165 0.000 2.543 161 F HA 0.081 4.607 4.527 -0.000 0.000 0.375 161 F C 0.074 175.792 175.800 -0.137 0.000 1.075 161 F CA 0.755 58.642 58.000 -0.188 0.000 1.225 161 F CB 0.807 39.674 39.000 -0.222 0.000 1.099 161 F HN 0.564 nan 8.300 nan 0.000 0.561 162 S N 3.351 118.466 115.700 -0.975 0.000 2.603 162 S HA 0.539 5.009 4.470 -0.000 0.000 0.232 162 S C 0.300 174.359 174.600 -0.901 0.000 1.016 162 S CA 0.080 57.870 58.200 -0.684 0.000 0.976 162 S CB 0.233 63.265 63.200 -0.280 0.000 0.921 162 S HN 1.189 nan 8.310 nan 0.000 0.516 163 G N 1.365 109.237 108.800 -1.546 0.000 2.368 163 G HA2 0.325 4.285 3.960 -0.000 0.000 0.302 163 G HA3 0.325 4.285 3.960 -0.000 0.000 0.302 163 G C -2.068 172.484 174.900 -0.579 0.000 1.329 163 G CA -0.917 43.674 45.100 -0.848 0.000 0.935 163 G HN 0.132 nan 8.290 nan 0.000 0.590 164 K N 0.062 120.380 120.400 -0.138 0.000 2.513 164 K HA 0.701 5.021 4.320 -0.000 0.000 0.251 164 K C -1.288 175.336 176.600 0.041 0.000 0.939 164 K CA -0.826 55.533 56.287 0.121 0.000 0.793 164 K CB 2.000 34.708 32.500 0.346 0.000 1.241 164 K HN 0.774 nan 8.250 nan 0.000 0.431 165 K N 2.944 123.388 120.400 0.074 0.000 2.557 165 K HA 0.240 4.560 4.320 -0.000 0.000 0.261 165 K C -0.860 175.855 176.600 0.192 0.000 0.932 165 K CA -0.471 55.844 56.287 0.047 0.000 0.829 165 K CB 1.017 33.457 32.500 -0.100 0.000 1.358 165 K HN 0.734 nan 8.250 nan 0.000 0.430 166 N N 1.778 120.594 118.700 0.194 0.000 2.714 166 N HA -0.202 4.538 4.740 -0.000 0.000 0.250 166 N C 0.388 176.210 175.510 0.520 0.000 1.117 166 N CA 1.870 55.129 53.050 0.348 0.000 0.719 166 N CB -1.184 37.543 38.487 0.400 0.000 1.081 166 N HN 1.083 nan 8.380 nan 0.000 0.557 167 G N -2.445 106.543 108.800 0.313 0.000 2.157 167 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.248 167 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.248 167 G C -0.084 174.770 174.900 -0.076 0.000 0.979 167 G CA 0.355 45.573 45.100 0.196 0.000 0.650 167 G HN 0.370 nan 8.290 nan 0.000 0.529 168 F N -0.062 119.984 119.950 0.160 0.000 2.492 168 F HA 0.735 5.262 4.527 -0.000 0.000 0.327 168 F C 0.140 176.037 175.800 0.161 0.000 1.079 168 F CA -1.445 56.611 58.000 0.093 0.000 0.967 168 F CB 1.182 40.263 39.000 0.135 0.000 1.169 168 F HN -0.031 nan 8.300 nan 0.000 0.472 169 Y N 2.574 123.029 120.300 0.258 0.000 2.323 169 Y HA 0.516 5.066 4.550 -0.000 0.000 0.331 169 Y C -0.414 175.458 175.900 -0.047 0.000 1.092 169 Y CA -1.534 56.641 58.100 0.125 0.000 1.150 169 Y CB 0.964 39.581 38.460 0.261 0.000 1.200 169 Y HN 0.237 nan 8.280 nan 0.000 0.472 170 L N 4.314 125.342 121.223 -0.325 0.000 2.296 170 L HA 0.436 4.776 4.340 -0.000 0.000 0.286 170 L C -1.099 175.458 176.870 -0.520 0.000 1.023 170 L CA -0.818 53.701 54.840 -0.534 0.000 0.812 170 L CB 0.644 41.982 42.059 -1.201 0.000 1.223 170 L HN 0.420 nan 8.230 nan 0.000 0.421 171 Y N 1.687 122.057 120.300 0.117 0.000 2.462 171 Y HA 0.670 5.220 4.550 -0.000 0.000 0.346 171 Y C -0.105 176.068 175.900 0.455 0.000 0.976 171 Y CA -0.796 57.439 58.100 0.225 0.000 1.044 171 Y CB 2.059 40.549 38.460 0.049 0.000 1.230 171 Y HN 0.605 nan 8.280 nan 0.000 0.455 172 Q N 1.474 121.656 119.800 0.638 0.000 2.456 172 Q HA 0.591 4.931 4.340 -0.000 0.000 0.284 172 Q C -1.907 174.304 176.000 0.351 0.000 1.061 172 Q CA -1.390 54.720 55.803 0.512 0.000 0.799 172 Q CB 3.104 31.994 28.738 0.253 0.000 1.445 172 Q HN 0.599 nan 8.270 nan 0.000 0.411 173 K N 1.359 121.805 120.400 0.076 0.000 2.413 173 K HA 0.244 4.564 4.320 -0.000 0.000 0.257 173 K C -1.266 175.329 176.600 -0.008 0.000 0.946 173 K CA -0.389 55.788 56.287 -0.184 0.000 0.823 173 K CB 1.888 33.965 32.500 -0.706 0.000 1.109 173 K HN 0.726 nan 8.250 nan 0.000 0.427 174 E N 4.929 125.138 120.200 0.015 0.000 2.259 174 E HA 0.157 4.507 4.350 -0.000 0.000 0.281 174 E C -0.547 175.925 176.600 -0.213 0.000 1.037 174 E CA -0.341 55.968 56.400 -0.152 0.000 0.854 174 E CB 0.631 30.284 29.700 -0.080 0.000 1.051 174 E HN 0.472 nan 8.360 nan 0.000 0.409 175 L N 0.000 121.041 121.223 -0.303 0.000 2.949 175 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 175 L CA 0.000 54.706 54.840 -0.223 0.000 0.813 175 L CB 0.000 41.921 42.059 -0.230 0.000 0.961 175 L HN 0.000 nan 8.230 nan 0.000 0.502