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 1qpr_1_F DATA FIRST_RESID 2 DATA SEQUENCE GLSDWELAAA RAAIARGLDE DLRYGPDVTT LATVPASATT TASLVTREAG DATA SEQUENCE VVAGLDVALL TLNEVLGTNG YRVLDRVEDG ARVPPGEALM TLEAQTRGLL DATA SEQUENCE TAERTMLNLV GHLSGIATAT AAWVDAVRGT KAKIRDTRKT LPGLRALQKY DATA SEQUENCE AVRTGGGVNH RLGLGDAALI KDNHVAAAGS VVDALRAVRN AAPDLPCEVE DATA SEQUENCE VDSLEQLDAV LPEKPELILL DNFAVWQTQT AVQRRDSRAP TVMLESSGGL DATA SEQUENCE SLQTAATYAE TGVDYLAVGA LTHSVRVLDI GLDM 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 2 G C 0.000 174.897 174.900 -0.004 0.000 0.946 2 G CA 0.000 45.136 45.100 0.059 0.000 0.502 3 L N 2.960 124.084 121.223 -0.165 0.000 2.397 3 L HA 0.516 4.856 4.340 0.000 0.000 0.271 3 L C 1.360 178.158 176.870 -0.119 0.000 1.148 3 L CA -0.286 54.374 54.840 -0.300 0.000 0.825 3 L CB 1.503 43.342 42.059 -0.368 0.000 1.117 3 L HN 0.528 nan 8.230 nan 0.000 0.456 4 S N 0.438 116.090 115.700 -0.080 0.000 2.671 4 S HA 0.151 4.621 4.470 0.000 0.000 0.272 4 S C 0.662 175.269 174.600 0.011 0.000 1.174 4 S CA -0.687 57.523 58.200 0.017 0.000 1.004 4 S CB 0.942 64.207 63.200 0.108 0.000 1.077 4 S HN 0.641 nan 8.310 nan 0.000 0.553 5 D N 0.512 120.957 120.400 0.074 0.000 2.084 5 D HA -0.110 4.530 4.640 0.000 0.000 0.194 5 D C 1.802 178.179 176.300 0.128 0.000 0.990 5 D CA 1.460 55.510 54.000 0.082 0.000 0.826 5 D CB -0.321 40.535 40.800 0.093 0.000 0.971 5 D HN 0.857 nan 8.370 nan 0.000 0.453 6 W N 2.422 123.710 121.300 -0.020 0.000 2.467 6 W HA -0.036 4.624 4.660 0.000 0.000 0.275 6 W C 1.375 177.877 176.519 -0.029 0.000 1.239 6 W CA 0.587 57.921 57.345 -0.019 0.000 1.266 6 W CB -0.377 29.078 29.460 -0.009 0.000 1.112 6 W HN -0.019 nan 8.180 nan 0.000 0.576 7 E N 0.857 120.824 120.200 -0.389 0.000 2.072 7 E HA -0.202 4.148 4.350 0.000 0.000 0.190 7 E C 2.230 178.633 176.600 -0.328 0.000 0.982 7 E CA 1.352 57.429 56.400 -0.538 0.000 0.803 7 E CB -0.400 29.038 29.700 -0.436 0.000 0.755 7 E HN 0.044 nan 8.360 nan 0.000 0.453 8 L N 0.730 121.833 121.223 -0.199 0.000 2.046 8 L HA -0.127 4.213 4.340 0.000 0.000 0.208 8 L C 2.153 178.963 176.870 -0.100 0.000 1.077 8 L CA 1.867 56.625 54.840 -0.136 0.000 0.747 8 L CB -0.712 41.300 42.059 -0.078 0.000 0.896 8 L HN 0.066 nan 8.230 nan 0.000 0.432 9 A N -1.256 121.525 122.820 -0.065 0.000 1.969 9 A HA -0.018 4.303 4.320 0.000 0.000 0.218 9 A C 2.403 179.950 177.584 -0.061 0.000 1.169 9 A CA 1.421 53.442 52.037 -0.027 0.000 0.635 9 A CB -0.782 18.244 19.000 0.043 0.000 0.810 9 A HN 0.455 nan 8.150 nan 0.000 0.445 10 A N -0.131 122.603 122.820 -0.144 0.000 1.929 10 A HA 0.258 4.578 4.320 0.000 0.000 0.216 10 A C 2.460 179.954 177.584 -0.150 0.000 1.176 10 A CA 1.724 53.650 52.037 -0.185 0.000 0.628 10 A CB -0.867 17.899 19.000 -0.391 0.000 0.816 10 A HN 0.921 nan 8.150 nan 0.000 0.444 11 A N 0.072 122.795 122.820 -0.161 0.000 1.877 11 A HA -0.156 4.164 4.320 0.000 0.000 0.216 11 A C 2.237 179.770 177.584 -0.085 0.000 1.186 11 A CA 1.467 53.428 52.037 -0.127 0.000 0.620 11 A CB -0.494 18.422 19.000 -0.140 0.000 0.822 11 A HN 0.526 nan 8.150 nan 0.000 0.443 12 R N -0.532 119.926 120.500 -0.070 0.000 2.091 12 R HA -0.131 4.209 4.340 0.000 0.000 0.238 12 R C 2.447 178.723 176.300 -0.039 0.000 1.136 12 R CA 1.286 57.358 56.100 -0.046 0.000 0.959 12 R CB -0.482 29.799 30.300 -0.031 0.000 0.856 12 R HN 0.528 nan 8.270 nan 0.000 0.437 13 A N 1.137 123.933 122.820 -0.040 0.000 1.898 13 A HA -0.061 4.259 4.320 0.000 0.000 0.216 13 A C 2.357 179.918 177.584 -0.037 0.000 1.181 13 A CA 1.542 53.560 52.037 -0.031 0.000 0.620 13 A CB -0.514 18.472 19.000 -0.024 0.000 0.819 13 A HN 0.393 nan 8.150 nan 0.000 0.442 14 A N 0.603 123.392 122.820 -0.051 0.000 1.855 14 A HA -0.050 4.270 4.320 0.000 0.000 0.215 14 A C 2.132 179.688 177.584 -0.046 0.000 1.191 14 A CA 1.695 53.700 52.037 -0.053 0.000 0.613 14 A CB -0.826 18.133 19.000 -0.069 0.000 0.829 14 A HN 1.131 nan 8.150 nan 0.000 0.442 15 I N -1.154 119.388 120.570 -0.047 0.000 2.264 15 I HA -0.137 4.033 4.170 0.000 0.000 0.248 15 I C 2.253 178.350 176.117 -0.033 0.000 1.111 15 I CA 1.972 63.248 61.300 -0.041 0.000 1.382 15 I CB -0.566 37.408 38.000 -0.043 0.000 1.060 15 I HN 0.183 nan 8.210 nan 0.000 0.418 16 A N 1.053 123.854 122.820 -0.031 0.000 1.930 16 A HA -0.119 4.201 4.320 0.000 0.000 0.217 16 A C 2.465 180.034 177.584 -0.025 0.000 1.175 16 A CA 1.634 53.656 52.037 -0.025 0.000 0.627 16 A CB -0.645 18.341 19.000 -0.022 0.000 0.815 16 A HN 0.562 nan 8.150 nan 0.000 0.443 17 R N -0.839 119.645 120.500 -0.027 0.000 2.090 17 R HA -0.030 4.310 4.340 0.000 0.000 0.228 17 R C 2.416 178.702 176.300 -0.023 0.000 1.110 17 R CA 0.889 56.974 56.100 -0.025 0.000 0.973 17 R CB -0.572 29.713 30.300 -0.026 0.000 0.869 17 R HN 0.505 nan 8.270 nan 0.000 0.440 18 G N 1.703 110.488 108.800 -0.025 0.000 2.480 18 G HA2 -0.252 3.709 3.960 0.000 0.000 0.216 18 G HA3 -0.252 3.709 3.960 0.000 0.000 0.216 18 G C 1.434 176.327 174.900 -0.012 0.000 1.200 18 G CA 0.596 45.684 45.100 -0.020 0.000 0.782 18 G HN 0.118 nan 8.290 nan 0.000 0.554 19 L N 0.409 121.622 121.223 -0.016 0.000 2.131 19 L HA -0.072 4.268 4.340 0.000 0.000 0.210 19 L C 2.507 179.369 176.870 -0.014 0.000 1.092 19 L CA 1.451 56.284 54.840 -0.013 0.000 0.759 19 L CB -0.366 41.683 42.059 -0.016 0.000 0.903 19 L HN 0.272 nan 8.230 nan 0.000 0.435 20 D N 0.049 120.435 120.400 -0.022 0.000 2.178 20 D HA -0.196 4.444 4.640 0.000 0.000 0.202 20 D C 2.010 178.287 176.300 -0.039 0.000 0.974 20 D CA 1.078 55.056 54.000 -0.037 0.000 0.841 20 D CB 0.177 40.951 40.800 -0.042 0.000 0.953 20 D HN 0.301 nan 8.370 nan 0.000 0.478 21 E N -0.330 119.865 120.200 -0.009 0.000 2.150 21 E HA -0.145 4.206 4.350 0.000 0.000 0.193 21 E C 1.331 177.983 176.600 0.087 0.000 0.985 21 E CA 0.971 57.389 56.400 0.030 0.000 0.814 21 E CB 0.072 29.795 29.700 0.039 0.000 0.752 21 E HN 0.322 nan 8.360 nan 0.000 0.466 22 D N 0.150 120.584 120.400 0.058 0.000 2.137 22 D HA -0.027 4.613 4.640 0.000 0.000 0.202 22 D C 1.634 177.989 176.300 0.093 0.000 0.970 22 D CA 0.754 54.804 54.000 0.082 0.000 0.837 22 D CB 0.206 41.030 40.800 0.041 0.000 0.981 22 D HN 0.110 nan 8.370 nan 0.000 0.475 23 L N 0.580 121.822 121.223 0.031 0.000 2.567 23 L HA 0.172 4.512 4.340 0.000 0.000 0.225 23 L C 2.106 178.943 176.870 -0.055 0.000 1.119 23 L CA -0.020 54.824 54.840 0.007 0.000 0.871 23 L CB -0.039 42.014 42.059 -0.009 0.000 1.036 23 L HN -0.015 nan 8.230 nan 0.000 0.459 24 R N -0.491 119.910 120.500 -0.164 0.000 2.285 24 R HA -0.145 4.195 4.340 0.000 0.000 0.213 24 R C 0.897 176.899 176.300 -0.496 0.000 1.068 24 R CA 1.272 57.158 56.100 -0.357 0.000 1.004 24 R CB -0.447 29.575 30.300 -0.463 0.000 0.873 24 R HN 0.305 nan 8.270 nan 0.000 0.467 25 Y N 0.617 120.914 120.300 -0.005 0.000 2.457 25 Y HA 0.409 4.959 4.550 0.000 0.000 0.263 25 Y C 1.091 176.989 175.900 -0.004 0.000 1.164 25 Y CA 0.362 58.459 58.100 -0.004 0.000 1.274 25 Y CB 1.048 39.505 38.460 -0.005 0.000 1.097 25 Y HN 0.399 nan 8.280 nan 0.000 0.523 26 G N 0.162 109.002 108.800 0.067 0.000 2.353 26 G HA2 0.067 4.027 3.960 0.000 0.000 0.424 26 G HA3 0.067 4.027 3.960 0.000 0.000 0.424 26 G C -3.084 171.842 174.900 0.043 0.000 1.320 26 G CA -1.317 43.813 45.100 0.050 0.000 0.995 26 G HN -0.146 nan 8.290 nan 0.000 0.580 27 P HA 0.333 nan 4.420 nan 0.000 0.277 27 P C -0.703 176.614 177.300 0.029 0.000 1.271 27 P CA -0.325 62.789 63.100 0.023 0.000 0.795 27 P CB 0.832 32.541 31.700 0.015 0.000 1.101 28 D N 0.421 120.834 120.400 0.022 0.000 2.540 28 D HA -0.038 4.602 4.640 0.000 0.000 0.237 28 D C 1.377 177.687 176.300 0.016 0.000 1.181 28 D CA 0.054 54.066 54.000 0.020 0.000 1.119 28 D CB -0.638 40.170 40.800 0.014 0.000 1.119 28 D HN -0.009 nan 8.370 nan 0.000 0.498 29 V N 3.497 123.422 119.914 0.018 0.000 2.324 29 V HA -0.287 3.834 4.120 0.000 0.000 0.250 29 V C 2.308 178.408 176.094 0.010 0.000 1.060 29 V CA 3.043 65.351 62.300 0.014 0.000 1.042 29 V CB -0.592 31.240 31.823 0.015 0.000 0.650 29 V HN 0.733 nan 8.190 nan 0.000 0.450 30 T N -3.070 111.489 114.554 0.008 0.000 2.867 30 T HA -0.176 4.174 4.350 0.000 0.000 0.268 30 T C 1.811 176.514 174.700 0.005 0.000 1.057 30 T CA 2.210 64.314 62.100 0.005 0.000 1.136 30 T CB -0.693 68.177 68.868 0.003 0.000 0.874 30 T HN 0.549 nan 8.240 nan 0.000 0.466 31 T N 2.087 116.645 114.554 0.006 0.000 2.770 31 T HA 0.119 4.469 4.350 0.000 0.000 0.263 31 T C 1.789 176.492 174.700 0.006 0.000 1.039 31 T CA 0.906 63.010 62.100 0.006 0.000 1.142 31 T CB -0.418 68.453 68.868 0.006 0.000 0.868 31 T HN 0.149 nan 8.240 nan 0.000 0.435 32 L N 1.379 122.606 121.223 0.007 0.000 2.081 32 L HA -0.054 4.286 4.340 0.000 0.000 0.212 32 L C 2.690 179.563 176.870 0.006 0.000 1.080 32 L CA 1.630 56.474 54.840 0.007 0.000 0.754 32 L CB -1.227 40.837 42.059 0.008 0.000 0.893 32 L HN 0.260 nan 8.230 nan 0.000 0.433 33 A N -1.593 121.230 122.820 0.006 0.000 1.970 33 A HA -0.111 4.209 4.320 0.000 0.000 0.216 33 A C 2.289 179.876 177.584 0.004 0.000 1.170 33 A CA 1.705 53.745 52.037 0.005 0.000 0.645 33 A CB -0.684 18.319 19.000 0.005 0.000 0.816 33 A HN 0.508 nan 8.150 nan 0.000 0.447 34 T N -3.707 110.850 114.554 0.004 0.000 3.044 34 T HA 0.296 4.646 4.350 0.000 0.000 0.255 34 T C 0.450 175.152 174.700 0.004 0.000 1.073 34 T CA 0.632 62.735 62.100 0.004 0.000 1.125 34 T CB -0.221 68.649 68.868 0.003 0.000 0.908 34 T HN 0.701 nan 8.240 nan 0.000 0.480 35 V N 3.362 123.279 119.914 0.005 0.000 2.487 35 V HA 0.627 4.747 4.120 0.000 0.000 0.298 35 V C -2.916 173.182 176.094 0.006 0.000 1.028 35 V CA -2.758 59.545 62.300 0.005 0.000 0.860 35 V CB 2.221 34.047 31.823 0.006 0.000 0.991 35 V HN 0.080 nan 8.190 nan 0.000 0.427 36 P HA 0.203 nan 4.420 nan 0.000 0.272 36 P C 0.656 177.960 177.300 0.007 0.000 1.223 36 P CA 0.221 63.325 63.100 0.006 0.000 0.784 36 P CB 1.568 33.271 31.700 0.006 0.000 0.923 37 A N 2.747 125.572 122.820 0.007 0.000 2.024 37 A HA -0.171 4.149 4.320 0.000 0.000 0.220 37 A C 2.010 179.599 177.584 0.010 0.000 1.164 37 A CA 2.167 54.209 52.037 0.008 0.000 0.643 37 A CB -1.474 17.530 19.000 0.008 0.000 0.806 37 A HN 0.663 nan 8.150 nan 0.000 0.451 38 S N -0.634 115.071 115.700 0.008 0.000 2.593 38 S HA 0.515 4.986 4.470 0.000 0.000 0.217 38 S C 0.910 175.516 174.600 0.010 0.000 0.966 38 S CA 0.224 58.429 58.200 0.009 0.000 0.914 38 S CB -0.581 62.624 63.200 0.007 0.000 0.776 38 S HN 0.849 nan 8.310 nan 0.000 0.523 39 A N 1.397 124.223 122.820 0.010 0.000 2.498 39 A HA 0.527 4.847 4.320 0.000 0.000 0.239 39 A C 0.265 177.857 177.584 0.014 0.000 1.068 39 A CA 0.145 52.189 52.037 0.011 0.000 0.766 39 A CB 0.082 19.088 19.000 0.009 0.000 1.003 39 A HN 0.303 nan 8.150 nan 0.000 0.497 40 T N 1.534 116.096 114.554 0.014 0.000 2.921 40 T HA 0.673 5.024 4.350 0.000 0.000 0.297 40 T C -0.260 174.450 174.700 0.017 0.000 1.013 40 T CA -0.152 61.959 62.100 0.019 0.000 0.990 40 T CB 1.599 70.478 68.868 0.019 0.000 1.023 40 T HN 0.934 nan 8.240 nan 0.000 0.447 41 T N 0.357 114.923 114.554 0.020 0.000 2.831 41 T HA 0.744 5.094 4.350 0.000 0.000 0.287 41 T C -0.652 174.061 174.700 0.022 0.000 1.070 41 T CA -0.897 61.213 62.100 0.017 0.000 1.010 41 T CB 1.723 70.599 68.868 0.013 0.000 1.264 41 T HN 0.404 nan 8.240 nan 0.000 0.532 42 T N 0.998 115.563 114.554 0.018 0.000 2.807 42 T HA 0.782 5.132 4.350 0.000 0.000 0.279 42 T C -0.557 174.152 174.700 0.015 0.000 0.993 42 T CA -0.566 61.546 62.100 0.020 0.000 0.970 42 T CB 1.255 70.133 68.868 0.018 0.000 0.950 42 T HN 1.016 nan 8.240 nan 0.000 0.441 43 A N 2.206 125.035 122.820 0.014 0.000 2.527 43 A HA 0.911 5.232 4.320 0.000 0.000 0.293 43 A C -0.676 176.912 177.584 0.007 0.000 1.117 43 A CA -0.773 51.269 52.037 0.008 0.000 0.723 43 A CB 1.767 20.768 19.000 0.002 0.000 1.313 43 A HN 0.667 nan 8.150 nan 0.000 0.411 44 S N -0.114 115.589 115.700 0.004 0.000 2.548 44 S HA 0.614 5.085 4.470 0.000 0.000 0.286 44 S C -1.033 173.567 174.600 0.000 0.000 1.098 44 S CA -0.487 57.716 58.200 0.004 0.000 0.930 44 S CB 1.279 64.483 63.200 0.006 0.000 1.070 44 S HN 0.555 nan 8.310 nan 0.000 0.480 45 L N 3.004 124.227 121.223 -0.001 0.000 2.255 45 L HA 0.597 4.937 4.340 0.000 0.000 0.289 45 L C -0.243 176.628 176.870 0.002 0.000 1.046 45 L CA -0.659 54.180 54.840 -0.002 0.000 0.816 45 L CB 0.986 43.042 42.059 -0.004 0.000 1.197 45 L HN 0.450 nan 8.230 nan 0.000 0.427 46 V N 1.602 121.518 119.914 0.002 0.000 2.680 46 V HA 0.618 4.739 4.120 0.000 0.000 0.309 46 V C 0.251 176.348 176.094 0.004 0.000 1.052 46 V CA -0.359 61.943 62.300 0.004 0.000 0.908 46 V CB 2.149 33.974 31.823 0.004 0.000 1.001 46 V HN 0.764 nan 8.190 nan 0.000 0.431 47 T N 3.309 117.866 114.554 0.004 0.000 2.869 47 T HA 0.459 4.809 4.350 0.000 0.000 0.295 47 T C 0.617 175.320 174.700 0.003 0.000 0.987 47 T CA -0.441 61.661 62.100 0.004 0.000 1.109 47 T CB 1.217 70.087 68.868 0.004 0.000 0.932 47 T HN 0.775 nan 8.240 nan 0.000 0.518 48 R N 0.631 121.133 120.500 0.004 0.000 2.300 48 R HA 0.193 4.533 4.340 0.000 0.000 0.199 48 R C 0.857 177.158 176.300 0.003 0.000 0.920 48 R CA 0.289 56.391 56.100 0.003 0.000 1.046 48 R CB 0.150 30.452 30.300 0.004 0.000 0.984 48 R HN 0.922 nan 8.270 nan 0.000 0.493 49 E N -1.677 118.524 120.200 0.002 0.000 2.449 49 E HA 0.625 4.975 4.350 0.000 0.000 0.278 49 E C -1.385 175.216 176.600 0.001 0.000 0.992 49 E CA -1.218 55.183 56.400 0.001 0.000 0.807 49 E CB 1.115 30.816 29.700 0.001 0.000 1.350 49 E HN -0.076 nan 8.360 nan 0.000 0.462 50 A N 0.131 122.950 122.820 -0.000 0.000 2.322 50 A HA 0.828 5.148 4.320 0.000 0.000 0.269 50 A C 0.403 177.986 177.584 -0.002 0.000 1.094 50 A CA 0.502 52.538 52.037 -0.001 0.000 0.807 50 A CB 0.667 19.666 19.000 -0.002 0.000 1.047 50 A HN 0.986 nan 8.150 nan 0.000 0.487 51 G N -1.316 107.483 108.800 -0.002 0.000 2.336 51 G HA2 0.470 4.431 3.960 0.000 0.000 0.286 51 G HA3 0.470 4.431 3.960 0.000 0.000 0.286 51 G C -1.592 173.305 174.900 -0.004 0.000 1.269 51 G CA -0.016 45.082 45.100 -0.003 0.000 0.873 51 G HN 1.187 nan 8.290 nan 0.000 0.494 52 V N 0.147 120.056 119.914 -0.008 0.000 2.513 52 V HA 0.684 4.804 4.120 0.000 0.000 0.299 52 V C 0.252 176.339 176.094 -0.012 0.000 1.035 52 V CA -0.696 61.597 62.300 -0.011 0.000 0.889 52 V CB 1.385 33.198 31.823 -0.017 0.000 0.988 52 V HN 1.120 nan 8.190 nan 0.000 0.440 53 V N 4.503 124.414 119.914 -0.006 0.000 2.539 53 V HA 0.957 5.077 4.120 0.000 0.000 0.292 53 V C 0.059 176.156 176.094 0.005 0.000 1.045 53 V CA 0.196 62.498 62.300 0.003 0.000 0.945 53 V CB 1.311 33.141 31.823 0.012 0.000 0.993 53 V HN 1.239 nan 8.190 nan 0.000 0.464 54 A N 4.007 126.840 122.820 0.023 0.000 2.574 54 A HA 0.771 5.092 4.320 0.000 0.000 0.297 54 A C 0.489 178.143 177.584 0.118 0.000 1.062 54 A CA -0.007 52.066 52.037 0.060 0.000 0.686 54 A CB 1.427 20.424 19.000 -0.004 0.000 1.285 54 A HN 2.450 nan 8.150 nan 0.000 0.403 55 G N -0.021 108.909 108.800 0.218 0.000 2.141 55 G HA2 -0.112 3.849 3.960 0.000 0.000 0.242 55 G HA3 -0.112 3.849 3.960 0.000 0.000 0.242 55 G C 0.627 175.562 174.900 0.057 0.000 0.982 55 G CA 0.428 45.611 45.100 0.138 0.000 0.662 55 G HN 1.065 nan 8.290 nan 0.000 0.527 56 L N 1.291 122.550 121.223 0.059 0.000 2.079 56 L HA 0.005 4.345 4.340 0.000 0.000 0.210 56 L C 2.420 179.292 176.870 0.003 0.000 1.081 56 L CA 2.467 57.323 54.840 0.027 0.000 0.752 56 L CB -0.688 41.391 42.059 0.034 0.000 0.896 56 L HN 0.339 nan 8.230 nan 0.000 0.433 57 D N -0.932 119.466 120.400 -0.003 0.000 2.178 57 D HA -0.136 4.504 4.640 0.000 0.000 0.201 57 D C 2.311 178.582 176.300 -0.048 0.000 0.980 57 D CA 1.058 55.041 54.000 -0.028 0.000 0.842 57 D CB -0.009 40.755 40.800 -0.060 0.000 0.948 57 D HN 0.206 nan 8.370 nan 0.000 0.472 58 V N 1.486 121.366 119.914 -0.056 0.000 2.490 58 V HA -0.215 3.905 4.120 0.000 0.000 0.250 58 V C 2.548 178.608 176.094 -0.056 0.000 1.061 58 V CA 1.576 63.840 62.300 -0.061 0.000 1.064 58 V CB -0.701 31.092 31.823 -0.051 0.000 0.670 58 V HN 0.172 nan 8.190 nan 0.000 0.461 59 A N -0.066 122.724 122.820 -0.050 0.000 1.898 59 A HA -0.113 4.207 4.320 0.000 0.000 0.216 59 A C 2.081 179.594 177.584 -0.119 0.000 1.181 59 A CA 1.479 53.473 52.037 -0.072 0.000 0.620 59 A CB -0.478 18.488 19.000 -0.057 0.000 0.819 59 A HN 0.389 nan 8.150 nan 0.000 0.442 60 L N -0.075 121.092 121.223 -0.094 0.000 2.046 60 L HA -0.122 4.219 4.340 0.000 0.000 0.208 60 L C 2.455 179.276 176.870 -0.082 0.000 1.077 60 L CA 1.416 56.193 54.840 -0.104 0.000 0.747 60 L CB -1.264 40.805 42.059 0.016 0.000 0.896 60 L HN 0.374 nan 8.230 nan 0.000 0.432 61 L N -1.378 119.815 121.223 -0.050 0.000 2.191 61 L HA -0.190 4.150 4.340 0.000 0.000 0.212 61 L C 2.265 179.104 176.870 -0.052 0.000 1.103 61 L CA 1.124 55.942 54.840 -0.036 0.000 0.769 61 L CB -0.959 41.074 42.059 -0.044 0.000 0.908 61 L HN 0.291 nan 8.230 nan 0.000 0.438 62 T N -0.026 114.480 114.554 -0.080 0.000 2.812 62 T HA -0.087 4.263 4.350 0.000 0.000 0.264 62 T C 1.901 176.541 174.700 -0.100 0.000 1.042 62 T CA 0.792 62.845 62.100 -0.079 0.000 1.140 62 T CB -0.032 68.789 68.868 -0.080 0.000 0.870 62 T HN 0.024 nan 8.240 nan 0.000 0.445 63 L N 2.013 123.123 121.223 -0.189 0.000 2.056 63 L HA 0.021 4.361 4.340 0.000 0.000 0.207 63 L C 2.218 179.054 176.870 -0.058 0.000 1.078 63 L CA 1.442 56.128 54.840 -0.256 0.000 0.749 63 L CB -1.496 40.098 42.059 -0.776 0.000 0.901 63 L HN 0.186 nan 8.230 nan 0.000 0.433 64 N N -0.133 118.583 118.700 0.026 0.000 2.137 64 N HA -0.237 4.503 4.740 0.000 0.000 0.190 64 N C 1.879 177.426 175.510 0.061 0.000 1.017 64 N CA 1.245 54.373 53.050 0.131 0.000 0.859 64 N CB -0.096 38.453 38.487 0.104 0.000 1.002 64 N HN 0.356 nan 8.380 nan 0.000 0.428 65 E N 0.174 120.384 120.200 0.017 0.000 2.107 65 E HA -0.008 4.342 4.350 0.000 0.000 0.191 65 E C 1.674 178.279 176.600 0.007 0.000 0.982 65 E CA 0.589 56.992 56.400 0.006 0.000 0.809 65 E CB 0.100 29.794 29.700 -0.011 0.000 0.756 65 E HN 0.106 nan 8.360 nan 0.000 0.459 66 V N -0.113 119.801 119.914 0.001 0.000 2.575 66 V HA -0.018 4.102 4.120 0.000 0.000 0.242 66 V C 2.021 178.130 176.094 0.024 0.000 1.045 66 V CA 1.095 63.396 62.300 0.003 0.000 1.065 66 V CB -0.135 31.680 31.823 -0.014 0.000 0.717 66 V HN 0.241 nan 8.190 nan 0.000 0.467 67 L N -0.288 120.966 121.223 0.051 0.000 2.556 67 L HA 0.548 4.888 4.340 0.000 0.000 0.226 67 L C 1.072 178.009 176.870 0.112 0.000 1.089 67 L CA 0.642 55.538 54.840 0.093 0.000 0.864 67 L CB -0.027 42.126 42.059 0.157 0.000 1.067 67 L HN 0.501 nan 8.230 nan 0.000 0.477 68 G N 0.076 108.945 108.800 0.116 0.000 2.716 68 G HA2 -0.245 3.715 3.960 0.000 0.000 0.686 68 G HA3 -0.245 3.715 3.960 0.000 0.000 0.686 68 G C 0.473 175.448 174.900 0.126 0.000 1.337 68 G CA -0.219 44.936 45.100 0.093 0.000 0.829 68 G HN 0.036 nan 8.290 nan 0.000 0.599 69 T N 0.747 115.342 114.554 0.068 0.000 2.680 69 T HA -0.205 4.145 4.350 0.000 0.000 0.268 69 T C 1.718 176.306 174.700 -0.187 0.000 1.033 69 T CA 1.933 64.025 62.100 -0.013 0.000 1.152 69 T CB -0.200 68.653 68.868 -0.024 0.000 0.859 69 T HN 0.614 nan 8.240 nan 0.000 0.452 70 N N 0.851 119.483 118.700 -0.113 0.000 2.389 70 N HA 0.231 4.971 4.740 0.000 0.000 0.237 70 N C 1.182 176.632 175.510 -0.100 0.000 1.148 70 N CA 0.071 53.038 53.050 -0.138 0.000 0.854 70 N CB 0.405 38.847 38.487 -0.075 0.000 1.115 70 N HN 0.514 nan 8.380 nan 0.000 0.492 71 G N -0.418 108.342 108.800 -0.065 0.000 3.159 71 G HA2 0.131 4.091 3.960 0.000 0.000 0.232 71 G HA3 0.131 4.091 3.960 0.000 0.000 0.232 71 G C -0.115 174.867 174.900 0.137 0.000 1.116 71 G CA 0.044 45.180 45.100 0.060 0.000 0.767 71 G HN 0.347 nan 8.290 nan 0.000 0.547 72 Y N -2.114 118.185 120.300 -0.002 0.000 2.670 72 Y HA 0.806 5.356 4.550 0.000 0.000 0.334 72 Y C -1.015 174.885 175.900 -0.001 0.000 1.185 72 Y CA -2.282 55.817 58.100 -0.001 0.000 1.053 72 Y CB 1.137 39.596 38.460 -0.002 0.000 1.298 72 Y HN -0.073 nan 8.280 nan 0.000 0.459 73 R N 1.369 121.926 120.500 0.096 0.000 2.574 73 R HA 0.733 5.073 4.340 0.000 0.000 0.288 73 R C -2.208 174.171 176.300 0.132 0.000 1.004 73 R CA -0.901 55.212 56.100 0.022 0.000 0.895 73 R CB 2.230 32.529 30.300 -0.001 0.000 1.191 73 R HN 0.740 nan 8.270 nan 0.000 0.444 74 V N 6.732 126.716 119.914 0.117 0.000 2.368 74 V HA 0.110 4.230 4.120 0.000 0.000 0.266 74 V C 0.804 176.934 176.094 0.060 0.000 1.045 74 V CA -0.433 61.936 62.300 0.115 0.000 0.899 74 V CB 1.224 33.120 31.823 0.121 0.000 1.006 74 V HN 0.749 nan 8.190 nan 0.000 0.470 75 L N 2.609 123.862 121.223 0.050 0.000 2.179 75 L HA 0.289 4.629 4.340 0.000 0.000 0.208 75 L C 0.692 177.579 176.870 0.028 0.000 1.096 75 L CA 1.232 56.091 54.840 0.032 0.000 0.779 75 L CB -0.884 41.192 42.059 0.028 0.000 0.922 75 L HN 0.724 nan 8.230 nan 0.000 0.443 76 D N -1.399 119.020 120.400 0.032 0.000 2.663 76 D HA 0.474 5.114 4.640 0.000 0.000 0.233 76 D C -0.946 175.371 176.300 0.029 0.000 1.240 76 D CA -0.499 53.516 54.000 0.026 0.000 0.774 76 D CB 1.724 42.537 40.800 0.020 0.000 1.443 76 D HN 0.098 nan 8.370 nan 0.000 0.441 77 R N 0.171 120.687 120.500 0.026 0.000 2.663 77 R HA 0.754 5.094 4.340 0.000 0.000 0.267 77 R C -1.814 174.500 176.300 0.023 0.000 1.038 77 R CA -0.925 55.191 56.100 0.026 0.000 0.886 77 R CB 0.873 31.192 30.300 0.032 0.000 1.249 77 R HN 0.140 nan 8.270 nan 0.000 0.463 78 V N 1.119 121.046 119.914 0.022 0.000 2.973 78 V HA 0.334 4.454 4.120 0.000 0.000 0.314 78 V C -0.223 175.886 176.094 0.025 0.000 1.066 78 V CA -0.660 61.652 62.300 0.020 0.000 1.021 78 V CB 1.914 33.748 31.823 0.017 0.000 1.076 78 V HN 0.723 nan 8.190 nan 0.000 0.462 79 E N 1.548 121.762 120.200 0.024 0.000 2.313 79 E HA 0.260 4.611 4.350 0.000 0.000 0.272 79 E C -0.930 175.690 176.600 0.033 0.000 1.038 79 E CA -0.551 55.867 56.400 0.031 0.000 0.863 79 E CB 0.845 30.561 29.700 0.027 0.000 1.060 79 E HN 0.544 nan 8.360 nan 0.000 0.402 80 D N 0.064 120.494 120.400 0.050 0.000 2.458 80 D HA 0.289 4.929 4.640 0.000 0.000 0.243 80 D C 1.082 177.393 176.300 0.018 0.000 1.146 80 D CA 1.333 55.365 54.000 0.054 0.000 0.877 80 D CB 0.632 41.505 40.800 0.122 0.000 1.176 80 D HN 0.635 nan 8.370 nan 0.000 0.461 81 G N 1.431 110.228 108.800 -0.006 0.000 2.179 81 G HA2 -0.127 3.833 3.960 0.000 0.000 0.220 81 G HA3 -0.127 3.833 3.960 0.000 0.000 0.220 81 G C 0.408 175.303 174.900 -0.009 0.000 0.990 81 G CA 0.050 45.136 45.100 -0.023 0.000 0.646 81 G HN 0.812 nan 8.290 nan 0.000 0.517 82 A N 0.907 123.727 122.820 0.000 0.000 2.409 82 A HA 0.677 4.997 4.320 0.000 0.000 0.262 82 A C 0.761 178.345 177.584 0.000 0.000 1.113 82 A CA -0.126 51.912 52.037 0.003 0.000 0.790 82 A CB 0.341 19.346 19.000 0.008 0.000 1.046 82 A HN 0.284 nan 8.150 nan 0.000 0.496 83 R N 1.732 122.232 120.500 -0.000 0.000 2.298 83 R HA 0.416 4.757 4.340 0.000 0.000 0.310 83 R C -0.964 175.337 176.300 0.001 0.000 1.068 83 R CA -0.037 56.062 56.100 -0.001 0.000 0.957 83 R CB 0.897 31.197 30.300 -0.001 0.000 1.003 83 R HN 0.466 nan 8.270 nan 0.000 0.454 84 V N 6.562 126.476 119.914 0.001 0.000 2.789 84 V HA 0.473 4.593 4.120 0.000 0.000 0.311 84 V C -2.090 174.004 176.094 0.001 0.000 1.073 84 V CA -1.893 60.408 62.300 0.002 0.000 0.921 84 V CB 2.876 34.701 31.823 0.003 0.000 1.009 84 V HN 0.684 nan 8.190 nan 0.000 0.426 85 P HA 0.466 nan 4.420 nan 0.000 0.283 85 P C -2.999 174.302 177.300 0.002 0.000 1.278 85 P CA -2.455 60.646 63.100 0.001 0.000 0.834 85 P CB 0.734 32.434 31.700 0.001 0.000 1.150 86 P HA 0.112 nan 4.420 nan 0.000 0.268 86 P C 0.925 178.227 177.300 0.002 0.000 1.204 86 P CA 1.269 64.370 63.100 0.002 0.000 0.768 86 P CB -0.213 31.487 31.700 0.001 0.000 0.842 87 G N 1.064 109.866 108.800 0.003 0.000 2.159 87 G HA2 -0.252 3.708 3.960 0.000 0.000 0.256 87 G HA3 -0.252 3.708 3.960 0.000 0.000 0.256 87 G C 0.212 175.115 174.900 0.004 0.000 0.977 87 G CA -0.032 45.069 45.100 0.003 0.000 0.652 87 G HN 0.597 nan 8.290 nan 0.000 0.531 88 E N 0.779 120.982 120.200 0.004 0.000 2.338 88 E HA 0.642 4.993 4.350 0.000 0.000 0.272 88 E C 0.521 177.125 176.600 0.006 0.000 1.029 88 E CA 0.394 56.797 56.400 0.005 0.000 0.872 88 E CB 0.800 30.503 29.700 0.005 0.000 1.015 88 E HN 0.960 nan 8.360 nan 0.000 0.417 89 A N 5.817 128.641 122.820 0.007 0.000 2.316 89 A HA 0.271 4.591 4.320 0.000 0.000 0.311 89 A C 0.771 178.361 177.584 0.009 0.000 1.339 89 A CA -0.393 51.648 52.037 0.008 0.000 0.960 89 A CB -0.139 18.866 19.000 0.008 0.000 1.152 89 A HN 0.822 nan 8.150 nan 0.000 0.547 90 L N 1.726 122.954 121.223 0.009 0.000 2.156 90 L HA 0.148 4.488 4.340 0.000 0.000 0.208 90 L C 1.007 177.885 176.870 0.014 0.000 1.095 90 L CA 0.879 55.726 54.840 0.011 0.000 0.770 90 L CB -0.254 41.812 42.059 0.010 0.000 0.914 90 L HN 0.758 nan 8.230 nan 0.000 0.439 91 M N -0.763 118.844 119.600 0.012 0.000 2.325 91 M HA 0.309 4.789 4.480 0.000 0.000 0.285 91 M C -1.632 174.677 176.300 0.015 0.000 1.119 91 M CA -0.156 55.154 55.300 0.015 0.000 0.959 91 M CB 2.417 35.024 32.600 0.011 0.000 1.737 91 M HN -0.275 nan 8.290 nan 0.000 0.486 92 T N 5.513 120.080 114.554 0.022 0.000 2.786 92 T HA 0.706 5.056 4.350 0.000 0.000 0.283 92 T C -0.708 174.014 174.700 0.037 0.000 0.992 92 T CA -0.469 61.645 62.100 0.023 0.000 0.954 92 T CB 0.903 69.784 68.868 0.021 0.000 0.934 92 T HN 0.523 nan 8.240 nan 0.000 0.440 93 L N 1.998 123.243 121.223 0.037 0.000 2.286 93 L HA 0.719 5.059 4.340 0.000 0.000 0.265 93 L C 0.062 176.968 176.870 0.060 0.000 1.012 93 L CA -1.025 53.853 54.840 0.064 0.000 0.818 93 L CB 1.795 43.885 42.059 0.051 0.000 1.337 93 L HN 0.508 nan 8.230 nan 0.000 0.438 94 E N 0.481 120.732 120.200 0.086 0.000 2.260 94 E HA 0.763 5.113 4.350 0.000 0.000 0.266 94 E C -1.693 174.965 176.600 0.097 0.000 0.887 94 E CA -0.435 56.005 56.400 0.067 0.000 0.777 94 E CB 2.082 31.812 29.700 0.050 0.000 1.205 94 E HN 0.713 nan 8.360 nan 0.000 0.414 95 A N 3.621 126.487 122.820 0.075 0.000 2.540 95 A HA 0.280 4.600 4.320 0.000 0.000 0.291 95 A C -1.295 176.322 177.584 0.056 0.000 1.083 95 A CA -0.769 51.323 52.037 0.092 0.000 0.650 95 A CB 1.459 20.530 19.000 0.117 0.000 1.292 95 A HN 0.590 nan 8.150 nan 0.000 0.435 96 Q N 0.353 120.186 119.800 0.055 0.000 2.274 96 Q HA 0.137 4.478 4.340 0.000 0.000 0.280 96 Q C 0.522 176.537 176.000 0.026 0.000 1.047 96 Q CA 0.923 56.747 55.803 0.036 0.000 0.907 96 Q CB 0.500 29.259 28.738 0.035 0.000 1.171 96 Q HN 0.775 nan 8.270 nan 0.000 0.381 97 T N 4.587 119.152 114.554 0.019 0.000 2.684 97 T HA -0.166 4.184 4.350 0.000 0.000 0.267 97 T C 1.499 176.204 174.700 0.009 0.000 1.036 97 T CA 1.519 63.627 62.100 0.012 0.000 1.148 97 T CB -0.029 68.846 68.868 0.010 0.000 0.863 97 T HN 0.604 nan 8.240 nan 0.000 0.436 98 R N 0.442 120.948 120.500 0.010 0.000 2.120 98 R HA -0.033 4.307 4.340 0.000 0.000 0.234 98 R C 2.859 179.162 176.300 0.005 0.000 1.123 98 R CA 1.223 57.328 56.100 0.008 0.000 0.975 98 R CB -0.598 29.708 30.300 0.009 0.000 0.866 98 R HN 0.466 nan 8.270 nan 0.000 0.446 99 G N 0.733 109.538 108.800 0.008 0.000 2.403 99 G HA2 -0.182 3.778 3.960 0.000 0.000 0.216 99 G HA3 -0.182 3.778 3.960 0.000 0.000 0.216 99 G C 1.422 176.315 174.900 -0.011 0.000 1.154 99 G CA 0.185 45.287 45.100 0.003 0.000 0.784 99 G HN 0.114 nan 8.290 nan 0.000 0.538 100 L N -0.324 120.893 121.223 -0.010 0.000 2.027 100 L HA -0.021 4.320 4.340 0.000 0.000 0.206 100 L C 2.725 179.585 176.870 -0.017 0.000 1.074 100 L CA 0.356 55.183 54.840 -0.022 0.000 0.745 100 L CB -0.340 41.711 42.059 -0.014 0.000 0.898 100 L HN 0.132 nan 8.230 nan 0.000 0.433 101 L N -0.603 120.615 121.223 -0.008 0.000 2.131 101 L HA -0.163 4.177 4.340 0.000 0.000 0.210 101 L C 2.530 179.397 176.870 -0.006 0.000 1.092 101 L CA 1.805 56.641 54.840 -0.006 0.000 0.759 101 L CB -1.253 40.806 42.059 -0.001 0.000 0.903 101 L HN 0.207 nan 8.230 nan 0.000 0.435 102 T N -0.899 113.652 114.554 -0.006 0.000 2.851 102 T HA -0.036 4.314 4.350 0.000 0.000 0.262 102 T C 1.918 176.611 174.700 -0.011 0.000 1.043 102 T CA 1.106 63.203 62.100 -0.004 0.000 1.140 102 T CB -0.163 68.704 68.868 -0.002 0.000 0.872 102 T HN 0.369 nan 8.240 nan 0.000 0.446 103 A N 1.305 124.112 122.820 -0.021 0.000 1.968 103 A HA -0.049 4.271 4.320 0.000 0.000 0.217 103 A C 2.095 179.660 177.584 -0.032 0.000 1.169 103 A CA 1.675 53.692 52.037 -0.033 0.000 0.638 103 A CB -0.600 18.367 19.000 -0.055 0.000 0.812 103 A HN 0.616 nan 8.150 nan 0.000 0.446 104 E N -0.153 120.031 120.200 -0.027 0.000 2.132 104 E HA -0.377 3.973 4.350 0.000 0.000 0.218 104 E C 2.196 178.786 176.600 -0.016 0.000 1.058 104 E CA 2.141 58.528 56.400 -0.022 0.000 0.882 104 E CB -0.148 29.543 29.700 -0.015 0.000 0.774 104 E HN 0.452 nan 8.360 nan 0.000 0.467 105 R N 0.030 120.523 120.500 -0.011 0.000 2.075 105 R HA -0.052 4.288 4.340 0.000 0.000 0.232 105 R C 2.302 178.597 176.300 -0.009 0.000 1.126 105 R CA 2.283 58.379 56.100 -0.006 0.000 0.963 105 R CB -0.966 29.333 30.300 -0.002 0.000 0.858 105 R HN 0.192 nan 8.270 nan 0.000 0.435 106 T N 1.474 116.020 114.554 -0.013 0.000 2.746 106 T HA -0.170 4.180 4.350 0.000 0.000 0.267 106 T C 1.682 176.368 174.700 -0.022 0.000 1.039 106 T CA 1.827 63.916 62.100 -0.018 0.000 1.142 106 T CB -0.242 68.613 68.868 -0.022 0.000 0.866 106 T HN 0.506 nan 8.240 nan 0.000 0.444 107 M N -0.031 119.552 119.600 -0.028 0.000 2.200 107 M HA 0.052 4.532 4.480 0.000 0.000 0.265 107 M C 1.877 178.168 176.300 -0.016 0.000 1.066 107 M CA 1.429 56.710 55.300 -0.031 0.000 1.127 107 M CB -0.374 32.196 32.600 -0.051 0.000 1.379 107 M HN 0.074 nan 8.290 nan 0.000 0.420 108 L N 2.073 123.289 121.223 -0.011 0.000 2.056 108 L HA -0.104 4.236 4.340 0.000 0.000 0.207 108 L C 2.172 179.050 176.870 0.014 0.000 1.078 108 L CA 1.691 56.531 54.840 0.001 0.000 0.749 108 L CB -1.498 40.561 42.059 -0.001 0.000 0.901 108 L HN 0.413 nan 8.230 nan 0.000 0.433 109 N N -0.858 117.849 118.700 0.011 0.000 2.166 109 N HA -0.152 4.588 4.740 0.000 0.000 0.186 109 N C 1.746 177.280 175.510 0.041 0.000 1.019 109 N CA 0.871 53.934 53.050 0.021 0.000 0.856 109 N CB -0.229 38.259 38.487 0.001 0.000 0.993 109 N HN 0.138 nan 8.380 nan 0.000 0.426 110 L N 0.568 121.805 121.223 0.024 0.000 2.023 110 L HA 0.001 4.341 4.340 0.000 0.000 0.205 110 L C 2.204 179.117 176.870 0.072 0.000 1.073 110 L CA 0.925 55.789 54.840 0.040 0.000 0.745 110 L CB -1.124 40.938 42.059 0.004 0.000 0.900 110 L HN -0.060 nan 8.230 nan 0.000 0.435 111 V N -0.070 119.870 119.914 0.043 0.000 2.407 111 V HA -0.192 3.928 4.120 0.000 0.000 0.248 111 V C 2.603 178.725 176.094 0.048 0.000 1.055 111 V CA 1.669 63.994 62.300 0.042 0.000 1.049 111 V CB -1.340 30.496 31.823 0.021 0.000 0.662 111 V HN 0.555 nan 8.190 nan 0.000 0.455 112 G N -1.000 107.831 108.800 0.052 0.000 2.404 112 G HA2 -0.308 3.652 3.960 0.000 0.000 0.215 112 G HA3 -0.308 3.652 3.960 0.000 0.000 0.215 112 G C 1.420 176.355 174.900 0.059 0.000 1.174 112 G CA 1.171 46.299 45.100 0.047 0.000 0.780 112 G HN 0.627 nan 8.290 nan 0.000 0.537 113 H N 0.711 119.784 119.070 0.004 0.000 2.267 113 H HA 0.041 4.597 4.556 0.000 0.000 0.297 113 H C 2.594 177.926 175.328 0.007 0.000 1.080 113 H CA 1.711 57.761 56.048 0.005 0.000 1.278 113 H CB -0.365 29.398 29.762 0.002 0.000 1.365 113 H HN 0.220 nan 8.280 nan 0.000 0.489 114 L N -0.542 120.723 121.223 0.070 0.000 2.079 114 L HA -0.195 4.145 4.340 0.000 0.000 0.210 114 L C 2.559 179.405 176.870 -0.040 0.000 1.081 114 L CA 1.475 56.324 54.840 0.015 0.000 0.752 114 L CB -0.508 41.617 42.059 0.110 0.000 0.896 114 L HN 0.286 nan 8.230 nan 0.000 0.433 115 S N -0.018 115.670 115.700 -0.021 0.000 2.406 115 S HA -0.056 4.414 4.470 0.000 0.000 0.228 115 S C 2.061 176.629 174.600 -0.053 0.000 1.020 115 S CA 0.977 59.161 58.200 -0.027 0.000 0.965 115 S CB -0.333 62.864 63.200 -0.005 0.000 0.798 115 S HN 0.599 nan 8.310 nan 0.000 0.488 116 G N 1.758 110.511 108.800 -0.079 0.000 2.442 116 G HA2 -0.151 3.809 3.960 0.000 0.000 0.219 116 G HA3 -0.151 3.809 3.960 0.000 0.000 0.219 116 G C 1.312 176.144 174.900 -0.114 0.000 1.141 116 G CA 0.625 45.671 45.100 -0.090 0.000 0.763 116 G HN 0.477 nan 8.290 nan 0.000 0.554 117 I N 1.161 121.626 120.570 -0.176 0.000 2.202 117 I HA -0.112 4.058 4.170 0.000 0.000 0.242 117 I C 3.288 179.346 176.117 -0.097 0.000 1.091 117 I CA 0.928 62.133 61.300 -0.159 0.000 1.368 117 I CB -0.241 37.644 38.000 -0.192 0.000 1.058 117 I HN 0.235 nan 8.210 nan 0.000 0.410 118 A N 0.324 123.090 122.820 -0.090 0.000 1.933 118 A HA -0.198 4.122 4.320 0.000 0.000 0.218 118 A C 2.357 179.919 177.584 -0.036 0.000 1.175 118 A CA 2.406 54.398 52.037 -0.075 0.000 0.628 118 A CB -1.030 17.921 19.000 -0.083 0.000 0.814 118 A HN 0.397 nan 8.150 nan 0.000 0.444 119 T N 0.114 114.652 114.554 -0.028 0.000 2.737 119 T HA 0.033 4.384 4.350 0.000 0.000 0.265 119 T C 2.264 176.980 174.700 0.027 0.000 1.038 119 T CA 1.510 63.607 62.100 -0.005 0.000 1.144 119 T CB -0.419 68.443 68.868 -0.010 0.000 0.866 119 T HN 0.590 nan 8.240 nan 0.000 0.434 120 A N 1.380 124.222 122.820 0.036 0.000 1.873 120 A HA -0.110 4.210 4.320 0.000 0.000 0.215 120 A C 2.562 180.273 177.584 0.211 0.000 1.186 120 A CA 2.044 54.153 52.037 0.120 0.000 0.616 120 A CB -1.352 17.704 19.000 0.093 0.000 0.823 120 A HN 0.448 nan 8.150 nan 0.000 0.442 121 T N 0.458 115.064 114.554 0.088 0.000 2.699 121 T HA -0.126 4.224 4.350 0.000 0.000 0.268 121 T C 2.110 176.890 174.700 0.134 0.000 1.036 121 T CA 1.756 63.898 62.100 0.071 0.000 1.147 121 T CB -0.429 68.423 68.868 -0.027 0.000 0.862 121 T HN 0.610 nan 8.240 nan 0.000 0.446 122 A N 1.024 123.895 122.820 0.085 0.000 1.969 122 A HA 0.277 4.597 4.320 0.000 0.000 0.218 122 A C 2.605 180.239 177.584 0.083 0.000 1.169 122 A CA 1.584 53.661 52.037 0.067 0.000 0.635 122 A CB -0.877 18.140 19.000 0.028 0.000 0.810 122 A HN 0.506 nan 8.150 nan 0.000 0.445 123 A N -1.058 121.819 122.820 0.096 0.000 1.902 123 A HA -0.132 4.189 4.320 0.000 0.000 0.217 123 A C 1.933 179.521 177.584 0.006 0.000 1.181 123 A CA 1.382 53.429 52.037 0.017 0.000 0.623 123 A CB -0.860 18.122 19.000 -0.031 0.000 0.818 123 A HN 0.717 nan 8.150 nan 0.000 0.443 124 W N -0.342 120.948 121.300 -0.016 0.000 2.381 124 W HA -0.085 4.575 4.660 0.000 0.000 0.301 124 W C 2.294 178.812 176.519 -0.002 0.000 1.205 124 W CA 1.370 58.710 57.345 -0.009 0.000 1.285 124 W CB -0.619 28.831 29.460 -0.016 0.000 1.133 124 W HN 0.119 nan 8.180 nan 0.000 0.521 125 V N 0.354 120.407 119.914 0.231 0.000 2.427 125 V HA -0.272 3.848 4.120 0.000 0.000 0.248 125 V C 1.705 177.847 176.094 0.081 0.000 1.051 125 V CA 2.098 64.478 62.300 0.132 0.000 1.048 125 V CB -0.740 31.135 31.823 0.087 0.000 0.666 125 V HN 0.067 nan 8.190 nan 0.000 0.456 126 D N 0.431 120.864 120.400 0.055 0.000 2.183 126 D HA -0.052 4.589 4.640 0.000 0.000 0.203 126 D C 2.220 178.525 176.300 0.008 0.000 0.969 126 D CA 1.419 55.431 54.000 0.021 0.000 0.842 126 D CB -0.243 40.558 40.800 0.002 0.000 0.957 126 D HN 0.435 nan 8.370 nan 0.000 0.484 127 A N 0.713 123.530 122.820 -0.005 0.000 1.972 127 A HA -0.114 4.206 4.320 0.000 0.000 0.219 127 A C 2.084 179.676 177.584 0.013 0.000 1.169 127 A CA 1.585 53.602 52.037 -0.034 0.000 0.635 127 A CB -0.397 18.528 19.000 -0.125 0.000 0.810 127 A HN 0.245 nan 8.150 nan 0.000 0.446 128 V N -2.345 117.602 119.914 0.056 0.000 3.342 128 V HA 0.314 4.434 4.120 0.000 0.000 0.322 128 V C 0.634 176.756 176.094 0.046 0.000 1.370 128 V CA -0.091 62.249 62.300 0.067 0.000 1.170 128 V CB -1.272 30.615 31.823 0.108 0.000 1.101 128 V HN 0.464 nan 8.190 nan 0.000 0.442 129 R N 1.183 121.703 120.500 0.033 0.000 2.734 129 R HA 0.426 4.766 4.340 0.000 0.000 0.266 129 R C 1.328 177.638 176.300 0.017 0.000 1.044 129 R CA 1.290 57.404 56.100 0.023 0.000 1.128 129 R CB 0.140 30.449 30.300 0.016 0.000 1.010 129 R HN 0.965 nan 8.270 nan 0.000 0.461 130 G N 1.399 110.206 108.800 0.012 0.000 2.160 130 G HA2 -0.254 3.706 3.960 0.000 0.000 0.251 130 G HA3 -0.254 3.706 3.960 0.000 0.000 0.251 130 G C -0.040 174.865 174.900 0.009 0.000 1.008 130 G CA 0.574 45.678 45.100 0.008 0.000 0.724 130 G HN 0.706 nan 8.290 nan 0.000 0.514 131 T N -1.425 113.136 114.554 0.011 0.000 2.865 131 T HA 0.586 4.936 4.350 0.000 0.000 0.294 131 T C 1.199 175.898 174.700 -0.001 0.000 1.119 131 T CA -0.060 62.045 62.100 0.010 0.000 1.007 131 T CB 1.296 70.179 68.868 0.024 0.000 1.225 131 T HN 0.362 nan 8.240 nan 0.000 0.515 132 K N 0.309 120.700 120.400 -0.016 0.000 2.374 132 K HA 0.570 4.890 4.320 0.000 0.000 0.196 132 K C 0.656 177.217 176.600 -0.066 0.000 1.023 132 K CA -0.299 55.963 56.287 -0.041 0.000 1.103 132 K CB 0.409 32.874 32.500 -0.057 0.000 0.848 132 K HN 0.427 nan 8.250 nan 0.000 0.528 133 A N 1.889 124.687 122.820 -0.037 0.000 2.462 133 A HA 0.269 4.590 4.320 0.000 0.000 0.243 133 A C -0.779 176.814 177.584 0.016 0.000 1.076 133 A CA -0.166 51.851 52.037 -0.035 0.000 0.773 133 A CB 0.273 19.292 19.000 0.032 0.000 1.010 133 A HN 0.322 nan 8.150 nan 0.000 0.493 134 K N 1.326 121.761 120.400 0.058 0.000 2.259 134 K HA 0.551 4.871 4.320 0.000 0.000 0.252 134 K C -0.744 175.988 176.600 0.219 0.000 0.936 134 K CA -0.452 55.938 56.287 0.172 0.000 0.810 134 K CB 1.704 34.372 32.500 0.280 0.000 1.143 134 K HN 0.516 nan 8.250 nan 0.000 0.427 135 I N 3.244 123.889 120.570 0.125 0.000 2.365 135 I HA 0.332 4.502 4.170 0.000 0.000 0.291 135 I C 0.283 176.395 176.117 -0.009 0.000 1.004 135 I CA -0.287 61.042 61.300 0.049 0.000 1.311 135 I CB 0.814 38.832 38.000 0.030 0.000 1.401 135 I HN 0.494 nan 8.210 nan 0.000 0.491 136 R N 3.619 124.080 120.500 -0.065 0.000 2.888 136 R HA 0.463 4.804 4.340 0.000 0.000 0.266 136 R C -0.930 175.303 176.300 -0.112 0.000 1.020 136 R CA -0.839 55.203 56.100 -0.097 0.000 0.963 136 R CB 2.144 32.351 30.300 -0.156 0.000 1.197 136 R HN 0.600 nan 8.270 nan 0.000 0.481 137 D N -0.605 119.753 120.400 -0.071 0.000 2.564 137 D HA 0.418 5.058 4.640 0.000 0.000 0.273 137 D C 0.168 176.432 176.300 -0.061 0.000 1.192 137 D CA -0.395 53.551 54.000 -0.089 0.000 1.080 137 D CB 0.549 41.305 40.800 -0.073 0.000 1.160 137 D HN 0.542 nan 8.370 nan 0.000 0.607 138 T N -4.537 109.966 114.554 -0.084 0.000 2.669 138 T HA 0.472 4.822 4.350 0.000 0.000 0.283 138 T C 0.332 174.989 174.700 -0.071 0.000 1.019 138 T CA -1.011 61.017 62.100 -0.120 0.000 1.039 138 T CB 1.264 70.069 68.868 -0.105 0.000 1.374 138 T HN 0.291 nan 8.240 nan 0.000 0.523 139 R N 0.147 120.601 120.500 -0.076 0.000 2.334 139 R HA 0.191 4.531 4.340 0.000 0.000 0.220 139 R C 0.159 176.459 176.300 -0.001 0.000 0.917 139 R CA -0.060 56.023 56.100 -0.029 0.000 1.073 139 R CB 0.078 30.354 30.300 -0.039 0.000 1.056 139 R HN 0.447 nan 8.270 nan 0.000 0.506 140 K N 2.040 122.448 120.400 0.013 0.000 2.307 140 K HA 0.051 4.371 4.320 0.000 0.000 0.240 140 K C -0.004 176.643 176.600 0.078 0.000 1.214 140 K CA 0.106 56.428 56.287 0.058 0.000 1.149 140 K CB 0.352 32.934 32.500 0.136 0.000 1.668 140 K HN 0.074 nan 8.250 nan 0.000 0.314 141 T N -2.066 112.521 114.554 0.054 0.000 2.949 141 T HA 0.421 4.771 4.350 0.000 0.000 0.287 141 T C -0.064 174.667 174.700 0.053 0.000 1.034 141 T CA -1.148 60.987 62.100 0.059 0.000 1.018 141 T CB 1.286 70.184 68.868 0.051 0.000 1.135 141 T HN -0.042 nan 8.240 nan 0.000 0.532 142 L N 2.640 123.893 121.223 0.050 0.000 2.326 142 L HA 0.439 4.780 4.340 0.000 0.000 0.278 142 L C -1.998 174.877 176.870 0.008 0.000 1.092 142 L CA -2.419 52.434 54.840 0.022 0.000 0.810 142 L CB 0.520 42.576 42.059 -0.005 0.000 1.153 142 L HN 0.596 nan 8.230 nan 0.000 0.439 143 P HA 0.109 nan 4.420 nan 0.000 0.262 143 P C 0.723 178.019 177.300 -0.006 0.000 1.199 143 P CA 0.650 63.754 63.100 0.007 0.000 0.763 143 P CB 0.750 32.453 31.700 0.005 0.000 0.790 144 G N 2.967 111.767 108.800 0.000 0.000 2.213 144 G HA2 -0.247 3.713 3.960 0.000 0.000 0.236 144 G HA3 -0.247 3.713 3.960 0.000 0.000 0.236 144 G C 0.458 175.330 174.900 -0.046 0.000 0.991 144 G CA 0.081 45.171 45.100 -0.018 0.000 0.629 144 G HN 0.493 nan 8.290 nan 0.000 0.517 145 L N 0.192 121.391 121.223 -0.041 0.000 2.906 145 L HA 0.399 4.739 4.340 0.000 0.000 0.255 145 L C 2.228 179.075 176.870 -0.038 0.000 1.166 145 L CA 0.307 55.114 54.840 -0.055 0.000 0.977 145 L CB 0.232 42.258 42.059 -0.056 0.000 1.313 145 L HN 0.239 nan 8.230 nan 0.000 0.549 146 R N 1.623 122.114 120.500 -0.016 0.000 2.096 146 R HA -0.220 4.120 4.340 0.000 0.000 0.240 146 R C 2.260 178.535 176.300 -0.042 0.000 1.139 146 R CA 1.989 58.100 56.100 0.019 0.000 0.952 146 R CB -0.150 30.211 30.300 0.102 0.000 0.854 146 R HN 0.347 nan 8.270 nan 0.000 0.436 147 A N 0.798 123.460 122.820 -0.264 0.000 1.933 147 A HA -0.111 4.209 4.320 0.000 0.000 0.218 147 A C 2.203 179.632 177.584 -0.258 0.000 1.175 147 A CA 1.290 53.018 52.037 -0.515 0.000 0.628 147 A CB -0.420 17.721 19.000 -1.431 0.000 0.814 147 A HN 0.379 nan 8.150 nan 0.000 0.444 148 L N -1.238 119.877 121.223 -0.181 0.000 2.095 148 L HA -0.179 4.161 4.340 0.000 0.000 0.204 148 L C 2.856 179.783 176.870 0.095 0.000 1.080 148 L CA 1.250 56.069 54.840 -0.035 0.000 0.759 148 L CB -0.643 41.386 42.059 -0.050 0.000 0.914 148 L HN 0.460 nan 8.230 nan 0.000 0.439 149 Q N -0.021 119.818 119.800 0.066 0.000 2.124 149 Q HA -0.241 4.099 4.340 0.000 0.000 0.202 149 Q C 2.137 178.161 176.000 0.040 0.000 0.977 149 Q CA 1.342 57.190 55.803 0.074 0.000 0.850 149 Q CB -0.011 28.777 28.738 0.085 0.000 0.901 149 Q HN 0.202 nan 8.270 nan 0.000 0.429 150 K N 0.185 120.616 120.400 0.052 0.000 2.097 150 K HA -0.169 4.152 4.320 0.000 0.000 0.205 150 K C 1.747 178.383 176.600 0.060 0.000 1.050 150 K CA 0.999 57.320 56.287 0.057 0.000 0.938 150 K CB -0.347 32.215 32.500 0.103 0.000 0.718 150 K HN 0.238 nan 8.250 nan 0.000 0.442 151 Y N 0.268 120.549 120.300 -0.032 0.000 2.181 151 Y HA -0.161 4.389 4.550 0.000 0.000 0.288 151 Y C 1.827 177.711 175.900 -0.026 0.000 1.146 151 Y CA 1.629 59.710 58.100 -0.032 0.000 1.164 151 Y CB -0.571 37.850 38.460 -0.065 0.000 0.982 151 Y HN 0.052 nan 8.280 nan 0.000 0.515 152 A N 0.119 122.845 122.820 -0.156 0.000 1.972 152 A HA -0.136 4.184 4.320 0.000 0.000 0.219 152 A C 2.376 179.833 177.584 -0.212 0.000 1.169 152 A CA 2.073 53.971 52.037 -0.231 0.000 0.635 152 A CB -1.602 17.358 19.000 -0.067 0.000 0.810 152 A HN 0.659 nan 8.150 nan 0.000 0.446 153 V N -1.577 118.250 119.914 -0.146 0.000 2.548 153 V HA -0.138 3.982 4.120 0.000 0.000 0.249 153 V C 2.168 178.185 176.094 -0.128 0.000 1.055 153 V CA 2.139 64.366 62.300 -0.122 0.000 1.065 153 V CB -0.794 30.968 31.823 -0.101 0.000 0.681 153 V HN 0.526 nan 8.190 nan 0.000 0.462 154 R N 0.140 120.545 120.500 -0.158 0.000 2.073 154 R HA -0.107 4.233 4.340 0.000 0.000 0.234 154 R C 2.466 178.657 176.300 -0.183 0.000 1.134 154 R CA 2.144 58.157 56.100 -0.144 0.000 0.952 154 R CB -0.717 29.503 30.300 -0.133 0.000 0.850 154 R HN 0.638 nan 8.270 nan 0.000 0.433 155 T N -0.676 113.686 114.554 -0.320 0.000 2.803 155 T HA -0.126 4.224 4.350 0.000 0.000 0.269 155 T C 1.627 176.239 174.700 -0.146 0.000 1.052 155 T CA 1.408 63.342 62.100 -0.278 0.000 1.136 155 T CB -0.315 68.310 68.868 -0.405 0.000 0.864 155 T HN 0.513 nan 8.240 nan 0.000 0.467 156 G N -0.148 108.576 108.800 -0.126 0.000 2.650 156 G HA2 0.337 4.297 3.960 0.000 0.000 0.214 156 G HA3 0.337 4.297 3.960 0.000 0.000 0.214 156 G C 1.146 176.024 174.900 -0.036 0.000 1.136 156 G CA 0.595 45.655 45.100 -0.065 0.000 0.789 156 G HN 0.796 nan 8.290 nan 0.000 0.536 157 G N -1.677 107.096 108.800 -0.045 0.000 2.192 157 G HA2 0.041 4.002 3.960 0.000 0.000 0.193 157 G HA3 0.041 4.002 3.960 0.000 0.000 0.193 157 G C 0.718 175.615 174.900 -0.005 0.000 0.999 157 G CA 0.156 45.245 45.100 -0.017 0.000 0.659 157 G HN 0.937 nan 8.290 nan 0.000 0.503 158 G N -0.903 107.883 108.800 -0.023 0.000 2.563 158 G HA2 0.689 4.649 3.960 0.000 0.000 0.283 158 G HA3 0.689 4.649 3.960 0.000 0.000 0.283 158 G C 0.053 174.941 174.900 -0.020 0.000 1.309 158 G CA 0.233 45.322 45.100 -0.018 0.000 1.022 158 G HN 1.591 nan 8.290 nan 0.000 0.501 159 V N -0.533 119.368 119.914 -0.021 0.000 2.531 159 V HA 0.495 4.615 4.120 0.000 0.000 0.301 159 V C -0.682 175.374 176.094 -0.064 0.000 1.034 159 V CA -1.410 60.873 62.300 -0.029 0.000 0.865 159 V CB 1.436 33.261 31.823 0.003 0.000 0.995 159 V HN 0.608 nan 8.190 nan 0.000 0.424 160 N N 3.555 122.231 118.700 -0.041 0.000 2.441 160 N HA 0.207 4.947 4.740 0.000 0.000 0.251 160 N C -0.186 175.297 175.510 -0.046 0.000 1.242 160 N CA 0.345 53.384 53.050 -0.018 0.000 0.898 160 N CB 0.485 38.989 38.487 0.028 0.000 1.100 160 N HN 1.018 nan 8.380 nan 0.000 0.443 161 H N -0.073 118.939 119.070 -0.097 0.000 3.039 161 H HA 0.321 4.878 4.556 0.000 0.000 0.234 161 H C 0.330 175.618 175.328 -0.066 0.000 1.570 161 H CA -0.867 55.108 56.048 -0.121 0.000 1.674 161 H CB 0.863 30.550 29.762 -0.125 0.000 1.538 161 H HN 0.509 nan 8.280 nan 0.000 0.963 162 R N 0.675 121.370 120.500 0.326 0.000 2.641 162 R HA 0.079 4.419 4.340 0.000 0.000 0.269 162 R C 0.075 176.426 176.300 0.085 0.000 1.074 162 R CA -0.102 56.083 56.100 0.142 0.000 1.133 162 R CB 0.374 30.752 30.300 0.129 0.000 1.029 162 R HN 0.536 nan 8.270 nan 0.000 0.488 163 L N 0.630 121.892 121.223 0.064 0.000 2.446 163 L HA 0.263 4.603 4.340 0.000 0.000 0.219 163 L C 1.102 178.006 176.870 0.057 0.000 1.116 163 L CA 0.742 55.635 54.840 0.089 0.000 0.844 163 L CB -0.022 42.091 42.059 0.090 0.000 0.970 163 L HN 1.004 nan 8.230 nan 0.000 0.457 164 G N -1.880 106.929 108.800 0.016 0.000 2.634 164 G HA2 0.327 4.287 3.960 0.000 0.000 0.309 164 G HA3 0.327 4.287 3.960 0.000 0.000 0.309 164 G C -0.480 174.417 174.900 -0.005 0.000 1.299 164 G CA -0.603 44.499 45.100 0.004 0.000 0.798 164 G HN -0.308 nan 8.290 nan 0.000 0.490 165 L N 0.705 121.924 121.223 -0.008 0.000 2.179 165 L HA 0.238 4.578 4.340 0.000 0.000 0.208 165 L C 2.637 179.496 176.870 -0.018 0.000 1.096 165 L CA 2.362 57.197 54.840 -0.007 0.000 0.779 165 L CB -0.659 41.400 42.059 -0.000 0.000 0.922 165 L HN 0.703 nan 8.230 nan 0.000 0.443 166 G N -2.322 106.461 108.800 -0.028 0.000 3.126 166 G HA2 -0.100 3.861 3.960 0.000 0.000 0.224 166 G HA3 -0.100 3.861 3.960 0.000 0.000 0.224 166 G C 1.100 175.977 174.900 -0.039 0.000 1.142 166 G CA 0.182 45.261 45.100 -0.035 0.000 0.759 166 G HN 0.267 nan 8.290 nan 0.000 0.550 167 D N 0.997 121.375 120.400 -0.035 0.000 2.097 167 D HA 0.228 4.869 4.640 0.000 0.000 0.197 167 D C 1.193 177.480 176.300 -0.022 0.000 0.984 167 D CA 1.436 55.415 54.000 -0.035 0.000 0.826 167 D CB 0.180 40.965 40.800 -0.024 0.000 0.973 167 D HN 0.328 nan 8.370 nan 0.000 0.460 168 A N -1.330 121.484 122.820 -0.009 0.000 2.612 168 A HA 0.725 5.046 4.320 0.000 0.000 0.293 168 A C -1.301 176.280 177.584 -0.004 0.000 1.075 168 A CA -0.247 51.788 52.037 -0.003 0.000 0.680 168 A CB 1.106 20.116 19.000 0.016 0.000 1.279 168 A HN 0.183 nan 8.150 nan 0.000 0.411 169 A N 0.330 123.144 122.820 -0.011 0.000 2.304 169 A HA 0.756 5.076 4.320 0.000 0.000 0.301 169 A C -0.658 176.924 177.584 -0.003 0.000 1.132 169 A CA -0.309 51.712 52.037 -0.025 0.000 0.819 169 A CB 0.546 19.520 19.000 -0.043 0.000 1.094 169 A HN 1.457 nan 8.150 nan 0.000 0.492 170 L N 3.292 124.510 121.223 -0.009 0.000 2.504 170 L HA 0.421 4.761 4.340 0.000 0.000 0.265 170 L C -1.338 175.562 176.870 0.048 0.000 0.975 170 L CA -0.436 54.419 54.840 0.026 0.000 0.864 170 L CB 1.088 43.163 42.059 0.027 0.000 1.212 170 L HN 0.702 nan 8.230 nan 0.000 0.416 171 I N 4.674 125.272 120.570 0.046 0.000 2.363 171 I HA 0.187 4.357 4.170 0.000 0.000 0.292 171 I C 0.176 176.391 176.117 0.164 0.000 1.075 171 I CA 0.013 61.375 61.300 0.103 0.000 1.333 171 I CB 0.549 38.572 38.000 0.038 0.000 1.415 171 I HN 0.497 nan 8.210 nan 0.000 0.502 172 K N 4.017 124.603 120.400 0.309 0.000 2.210 172 K HA 0.199 4.519 4.320 0.000 0.000 0.236 172 K C 0.753 177.368 176.600 0.024 0.000 1.016 172 K CA -0.717 55.626 56.287 0.094 0.000 0.913 172 K CB 0.896 33.388 32.500 -0.014 0.000 1.141 172 K HN 0.545 nan 8.250 nan 0.000 0.462 173 D N 0.280 120.667 120.400 -0.021 0.000 2.158 173 D HA -0.235 4.405 4.640 0.000 0.000 0.197 173 D C 0.822 177.089 176.300 -0.055 0.000 0.995 173 D CA 1.575 55.562 54.000 -0.021 0.000 0.846 173 D CB -0.274 40.515 40.800 -0.018 0.000 0.941 173 D HN 0.329 nan 8.370 nan 0.000 0.456 174 N N -0.134 118.475 118.700 -0.150 0.000 2.396 174 N HA -0.096 4.645 4.740 0.000 0.000 0.180 174 N C 1.561 176.972 175.510 -0.164 0.000 1.028 174 N CA 0.705 53.645 53.050 -0.183 0.000 0.893 174 N CB -0.202 38.135 38.487 -0.250 0.000 0.967 174 N HN 0.454 nan 8.380 nan 0.000 0.440 175 H N -0.152 118.916 119.070 -0.003 0.000 2.384 175 H HA 0.133 4.689 4.556 0.000 0.000 0.300 175 H C 2.151 177.480 175.328 0.001 0.000 1.057 175 H CA 0.497 56.543 56.048 -0.002 0.000 1.370 175 H CB -0.321 29.439 29.762 -0.004 0.000 1.417 175 H HN -0.065 nan 8.280 nan 0.000 0.527 176 V N 1.583 121.573 119.914 0.127 0.000 2.332 176 V HA -0.275 3.845 4.120 0.000 0.000 0.248 176 V C 2.805 178.926 176.094 0.046 0.000 1.055 176 V CA 1.619 63.962 62.300 0.072 0.000 1.038 176 V CB -1.036 30.820 31.823 0.054 0.000 0.651 176 V HN 0.456 nan 8.190 nan 0.000 0.450 177 A N 0.107 122.944 122.820 0.028 0.000 1.851 177 A HA -0.206 4.115 4.320 0.000 0.000 0.216 177 A C 2.461 180.058 177.584 0.022 0.000 1.195 177 A CA 2.528 54.574 52.037 0.015 0.000 0.622 177 A CB -1.075 17.923 19.000 -0.004 0.000 0.831 177 A HN 0.600 nan 8.150 nan 0.000 0.444 178 A N -0.507 122.331 122.820 0.030 0.000 1.908 178 A HA 0.157 4.477 4.320 0.000 0.000 0.218 178 A C 2.392 179.999 177.584 0.038 0.000 1.181 178 A CA 2.208 54.267 52.037 0.036 0.000 0.627 178 A CB -0.925 18.107 19.000 0.053 0.000 0.818 178 A HN 1.212 nan 8.150 nan 0.000 0.445 179 A N -2.190 120.659 122.820 0.049 0.000 2.206 179 A HA 0.384 4.704 4.320 0.000 0.000 0.211 179 A C 2.075 179.676 177.584 0.027 0.000 1.158 179 A CA 1.272 53.331 52.037 0.036 0.000 0.761 179 A CB -0.935 18.088 19.000 0.039 0.000 0.801 179 A HN 1.880 nan 8.150 nan 0.000 0.473 180 G N -1.271 107.546 108.800 0.028 0.000 2.284 180 G HA2 -0.234 3.726 3.960 0.000 0.000 0.261 180 G HA3 -0.234 3.726 3.960 0.000 0.000 0.261 180 G C 0.425 175.338 174.900 0.023 0.000 0.997 180 G CA 1.128 46.241 45.100 0.022 0.000 0.621 180 G HN 2.005 nan 8.290 nan 0.000 0.534 181 S N -1.736 113.979 115.700 0.026 0.000 2.535 181 S HA 0.541 5.011 4.470 0.000 0.000 0.272 181 S C 1.281 175.899 174.600 0.028 0.000 1.149 181 S CA 0.414 58.629 58.200 0.025 0.000 0.888 181 S CB 1.451 64.663 63.200 0.021 0.000 1.110 181 S HN 1.634 nan 8.310 nan 0.000 0.463 182 V N 2.945 122.877 119.914 0.031 0.000 2.392 182 V HA -0.037 4.083 4.120 0.000 0.000 0.249 182 V C 1.983 178.091 176.094 0.024 0.000 1.059 182 V CA 1.972 64.291 62.300 0.032 0.000 1.051 182 V CB -1.489 30.354 31.823 0.034 0.000 0.658 182 V HN 0.710 nan 8.190 nan 0.000 0.455 183 V N 0.706 120.633 119.914 0.021 0.000 2.453 183 V HA -0.154 3.966 4.120 0.000 0.000 0.247 183 V C 2.530 178.631 176.094 0.013 0.000 1.048 183 V CA 2.141 64.451 62.300 0.016 0.000 1.049 183 V CB -0.845 30.987 31.823 0.016 0.000 0.672 183 V HN 0.489 nan 8.190 nan 0.000 0.457 184 D N 0.888 121.297 120.400 0.014 0.000 2.084 184 D HA -0.132 4.508 4.640 0.000 0.000 0.194 184 D C 2.300 178.605 176.300 0.008 0.000 0.990 184 D CA 1.810 55.817 54.000 0.011 0.000 0.826 184 D CB -0.416 40.393 40.800 0.014 0.000 0.971 184 D HN 0.400 nan 8.370 nan 0.000 0.453 185 A N 1.179 124.007 122.820 0.014 0.000 1.892 185 A HA -0.169 4.151 4.320 0.000 0.000 0.218 185 A C 2.344 179.925 177.584 -0.006 0.000 1.188 185 A CA 1.111 53.153 52.037 0.008 0.000 0.631 185 A CB -0.947 18.070 19.000 0.029 0.000 0.822 185 A HN 0.284 nan 8.150 nan 0.000 0.447 186 L N -1.152 120.072 121.223 0.001 0.000 2.017 186 L HA -0.206 4.134 4.340 0.000 0.000 0.208 186 L C 2.837 179.702 176.870 -0.008 0.000 1.073 186 L CA 1.371 56.209 54.840 -0.004 0.000 0.745 186 L CB -0.320 41.742 42.059 0.004 0.000 0.894 186 L HN 0.333 nan 8.230 nan 0.000 0.432 187 R N 0.045 120.542 120.500 -0.004 0.000 2.070 187 R HA -0.146 4.194 4.340 0.000 0.000 0.233 187 R C 2.223 178.517 176.300 -0.011 0.000 1.137 187 R CA 1.488 57.585 56.100 -0.005 0.000 0.945 187 R CB -1.274 29.026 30.300 -0.001 0.000 0.845 187 R HN 0.463 nan 8.270 nan 0.000 0.430 188 A N 0.883 123.695 122.820 -0.012 0.000 1.884 188 A HA -0.183 4.137 4.320 0.000 0.000 0.219 188 A C 2.550 180.118 177.584 -0.028 0.000 1.197 188 A CA 2.292 54.318 52.037 -0.018 0.000 0.637 188 A CB -0.897 18.092 19.000 -0.019 0.000 0.827 188 A HN 0.137 nan 8.150 nan 0.000 0.450 189 V N 0.003 119.895 119.914 -0.037 0.000 2.407 189 V HA -0.227 3.894 4.120 0.000 0.000 0.248 189 V C 2.713 178.788 176.094 -0.032 0.000 1.055 189 V CA 1.998 64.270 62.300 -0.046 0.000 1.049 189 V CB -0.830 30.958 31.823 -0.059 0.000 0.662 189 V HN 0.448 nan 8.190 nan 0.000 0.455 190 R N 0.556 121.042 120.500 -0.023 0.000 2.096 190 R HA -0.104 4.236 4.340 0.000 0.000 0.235 190 R C 2.023 178.313 176.300 -0.016 0.000 1.127 190 R CA 1.304 57.394 56.100 -0.017 0.000 0.968 190 R CB -0.882 29.411 30.300 -0.011 0.000 0.861 190 R HN 0.557 nan 8.270 nan 0.000 0.440 191 N N 0.466 119.156 118.700 -0.016 0.000 2.207 191 N HA -0.050 4.691 4.740 0.000 0.000 0.182 191 N C 1.609 177.109 175.510 -0.017 0.000 1.020 191 N CA 1.407 54.448 53.050 -0.015 0.000 0.858 191 N CB -0.285 38.195 38.487 -0.012 0.000 0.991 191 N HN 0.169 nan 8.380 nan 0.000 0.427 192 A N 0.071 122.878 122.820 -0.022 0.000 1.898 192 A HA 0.394 4.714 4.320 0.000 0.000 0.214 192 A C 1.131 178.700 177.584 -0.025 0.000 1.183 192 A CA 1.308 53.330 52.037 -0.024 0.000 0.622 192 A CB -0.103 18.879 19.000 -0.031 0.000 0.824 192 A HN 0.246 nan 8.150 nan 0.000 0.444 193 A N -0.499 122.304 122.820 -0.027 0.000 3.258 193 A HA 0.559 4.879 4.320 0.000 0.000 0.318 193 A C -1.589 175.981 177.584 -0.023 0.000 0.990 193 A CA -0.754 51.267 52.037 -0.027 0.000 0.885 193 A CB 0.379 19.360 19.000 -0.032 0.000 1.090 193 A HN 0.213 nan 8.150 nan 0.000 0.479 194 P HA -0.160 nan 4.420 nan 0.000 0.225 194 P C 0.179 177.471 177.300 -0.015 0.000 1.148 194 P CA 1.509 64.600 63.100 -0.016 0.000 0.779 194 P CB 0.164 31.857 31.700 -0.013 0.000 0.780 195 D N -1.738 118.652 120.400 -0.017 0.000 2.360 195 D HA 0.066 4.706 4.640 0.000 0.000 0.210 195 D C 0.580 176.869 176.300 -0.018 0.000 1.047 195 D CA -0.201 53.790 54.000 -0.016 0.000 0.854 195 D CB -0.606 40.184 40.800 -0.017 0.000 0.936 195 D HN 0.104 nan 8.370 nan 0.000 0.514 196 L N 1.273 122.484 121.223 -0.020 0.000 2.312 196 L HA 0.445 4.786 4.340 0.000 0.000 0.281 196 L C -2.350 174.509 176.870 -0.018 0.000 1.070 196 L CA -2.335 52.492 54.840 -0.022 0.000 0.805 196 L CB 1.004 43.047 42.059 -0.026 0.000 1.174 196 L HN -0.243 nan 8.230 nan 0.000 0.434 197 P HA 0.088 nan 4.420 nan 0.000 0.268 197 P C -1.148 176.145 177.300 -0.011 0.000 1.205 197 P CA -0.192 62.899 63.100 -0.015 0.000 0.771 197 P CB 0.515 32.202 31.700 -0.021 0.000 0.858 198 C N 3.428 122.724 119.300 -0.007 0.000 2.408 198 C HA 0.502 4.963 4.460 0.000 0.000 0.321 198 C C -0.748 174.245 174.990 0.006 0.000 1.245 198 C CA -0.162 58.854 59.018 -0.004 0.000 1.523 198 C CB 0.215 27.950 27.740 -0.009 0.000 2.178 198 C HN 0.599 nan 8.230 nan 0.000 0.488 199 E N 2.541 122.751 120.200 0.017 0.000 2.272 199 E HA 0.592 4.942 4.350 0.000 0.000 0.269 199 E C -1.329 175.287 176.600 0.026 0.000 0.877 199 E CA -0.431 55.987 56.400 0.029 0.000 0.755 199 E CB 2.256 31.996 29.700 0.067 0.000 1.192 199 E HN 0.477 nan 8.360 nan 0.000 0.422 200 V N 2.138 122.064 119.914 0.019 0.000 2.604 200 V HA 0.365 4.485 4.120 0.000 0.000 0.305 200 V C -1.030 175.071 176.094 0.011 0.000 1.043 200 V CA -0.543 61.768 62.300 0.019 0.000 0.888 200 V CB 1.763 33.596 31.823 0.016 0.000 0.995 200 V HN 0.782 nan 8.190 nan 0.000 0.429 201 E N 5.123 125.334 120.200 0.019 0.000 2.146 201 E HA 0.580 4.930 4.350 0.000 0.000 0.282 201 E C -0.905 175.702 176.600 0.013 0.000 0.989 201 E CA -0.599 55.803 56.400 0.003 0.000 0.799 201 E CB 1.740 31.447 29.700 0.012 0.000 1.088 201 E HN 0.761 nan 8.360 nan 0.000 0.397 202 V N 1.762 121.674 119.914 -0.003 0.000 2.581 202 V HA 0.422 4.543 4.120 0.000 0.000 0.303 202 V C -0.203 175.975 176.094 0.141 0.000 1.041 202 V CA -0.627 61.708 62.300 0.059 0.000 0.907 202 V CB 1.888 33.755 31.823 0.073 0.000 0.994 202 V HN 0.681 nan 8.190 nan 0.000 0.442 203 D N 1.795 122.304 120.400 0.182 0.000 2.407 203 D HA 0.213 4.854 4.640 0.000 0.000 0.208 203 D C 0.758 177.189 176.300 0.219 0.000 1.083 203 D CA 1.081 55.213 54.000 0.219 0.000 0.844 203 D CB 0.923 41.784 40.800 0.103 0.000 0.967 203 D HN 0.895 nan 8.370 nan 0.000 0.506 204 S N -1.388 114.438 115.700 0.211 0.000 2.625 204 S HA 0.381 4.851 4.470 0.000 0.000 0.271 204 S C 0.573 175.236 174.600 0.104 0.000 1.161 204 S CA -0.725 57.489 58.200 0.023 0.000 0.820 204 S CB 1.051 64.251 63.200 0.000 0.000 1.137 204 S HN -0.082 nan 8.310 nan 0.000 0.470 205 L N 0.661 121.855 121.223 -0.047 0.000 2.201 205 L HA 0.001 4.341 4.340 0.000 0.000 0.212 205 L C 2.281 179.189 176.870 0.063 0.000 1.105 205 L CA 1.192 56.053 54.840 0.034 0.000 0.775 205 L CB -0.517 41.518 42.059 -0.041 0.000 0.913 205 L HN 0.709 nan 8.230 nan 0.000 0.440 206 E N 0.050 120.276 120.200 0.042 0.000 2.031 206 E HA -0.227 4.124 4.350 0.000 0.000 0.193 206 E C 2.207 178.840 176.600 0.055 0.000 0.994 206 E CA 1.171 57.597 56.400 0.044 0.000 0.800 206 E CB -0.197 29.523 29.700 0.032 0.000 0.752 206 E HN 0.424 nan 8.360 nan 0.000 0.447 207 Q N -0.094 119.747 119.800 0.067 0.000 2.135 207 Q HA -0.155 4.185 4.340 0.000 0.000 0.204 207 Q C 2.295 178.340 176.000 0.074 0.000 0.981 207 Q CA 1.153 56.997 55.803 0.069 0.000 0.856 207 Q CB -0.251 28.535 28.738 0.079 0.000 0.902 207 Q HN 0.214 nan 8.270 nan 0.000 0.425 208 L N 1.237 122.523 121.223 0.105 0.000 2.042 208 L HA -0.222 4.119 4.340 0.000 0.000 0.210 208 L C 1.516 178.425 176.870 0.065 0.000 1.076 208 L CA 1.916 56.812 54.840 0.094 0.000 0.749 208 L CB -0.348 41.799 42.059 0.147 0.000 0.893 208 L HN 0.095 nan 8.230 nan 0.000 0.432 209 D N 0.046 120.484 120.400 0.063 0.000 2.144 209 D HA -0.151 4.490 4.640 0.000 0.000 0.199 209 D C 2.189 178.512 176.300 0.038 0.000 0.984 209 D CA 1.499 55.528 54.000 0.048 0.000 0.834 209 D CB -0.174 40.653 40.800 0.045 0.000 0.955 209 D HN 0.550 nan 8.370 nan 0.000 0.465 210 A N 0.667 123.511 122.820 0.039 0.000 2.015 210 A HA -0.093 4.227 4.320 0.000 0.000 0.219 210 A C 2.334 179.935 177.584 0.028 0.000 1.163 210 A CA 1.669 53.725 52.037 0.032 0.000 0.646 210 A CB -0.329 18.690 19.000 0.032 0.000 0.806 210 A HN 0.258 nan 8.150 nan 0.000 0.448 211 V N -3.676 116.256 119.914 0.030 0.000 3.565 211 V HA 0.177 4.297 4.120 0.000 0.000 0.260 211 V C 1.991 178.098 176.094 0.020 0.000 1.231 211 V CA 0.626 62.941 62.300 0.024 0.000 1.100 211 V CB -0.569 31.268 31.823 0.023 0.000 0.807 211 V HN 0.354 nan 8.190 nan 0.000 0.454 212 L N 0.968 122.206 121.223 0.024 0.000 2.042 212 L HA -0.034 4.307 4.340 0.000 0.000 0.210 212 L C 0.439 177.319 176.870 0.017 0.000 1.076 212 L CA 2.300 57.152 54.840 0.020 0.000 0.749 212 L CB -1.489 40.585 42.059 0.025 0.000 0.893 212 L HN 0.378 nan 8.230 nan 0.000 0.432 213 P HA -0.152 nan 4.420 nan 0.000 0.219 213 P C 0.940 178.247 177.300 0.012 0.000 1.150 213 P CA 1.134 64.243 63.100 0.014 0.000 0.814 213 P CB -0.033 31.676 31.700 0.015 0.000 0.787 214 E N 0.707 120.915 120.200 0.012 0.000 2.338 214 E HA -0.093 4.258 4.350 0.000 0.000 0.197 214 E C 0.428 177.033 176.600 0.008 0.000 1.007 214 E CA 0.348 56.754 56.400 0.009 0.000 0.849 214 E CB -0.583 29.123 29.700 0.010 0.000 0.774 214 E HN 0.366 nan 8.360 nan 0.000 0.506 215 K N 0.933 121.338 120.400 0.009 0.000 3.653 215 K HA -0.141 4.179 4.320 0.000 0.000 0.275 215 K C -2.299 174.305 176.600 0.006 0.000 0.962 215 K CA 0.294 56.585 56.287 0.007 0.000 0.773 215 K CB -1.337 31.167 32.500 0.006 0.000 1.463 215 K HN 0.252 nan 8.250 nan 0.000 0.450 216 P HA 0.068 nan 4.420 nan 0.000 0.274 216 P C 0.468 177.772 177.300 0.007 0.000 1.246 216 P CA -0.068 63.035 63.100 0.006 0.000 0.795 216 P CB 0.749 32.453 31.700 0.007 0.000 1.006 217 E N -0.477 119.727 120.200 0.007 0.000 2.077 217 E HA -0.022 4.329 4.350 0.000 0.000 0.193 217 E C 0.330 176.941 176.600 0.020 0.000 0.989 217 E CA 1.384 57.790 56.400 0.010 0.000 0.800 217 E CB -0.231 29.472 29.700 0.006 0.000 0.746 217 E HN 0.240 nan 8.360 nan 0.000 0.452 218 L N -0.680 120.555 121.223 0.020 0.000 2.424 218 L HA 0.463 4.804 4.340 0.000 0.000 0.258 218 L C -1.504 175.377 176.870 0.019 0.000 0.995 218 L CA -0.396 54.462 54.840 0.031 0.000 0.821 218 L CB 1.986 44.066 42.059 0.034 0.000 1.383 218 L HN -0.109 nan 8.230 nan 0.000 0.410 219 I N 3.598 124.175 120.570 0.011 0.000 2.466 219 I HA 0.406 4.576 4.170 0.000 0.000 0.289 219 I C -1.019 175.075 176.117 -0.039 0.000 1.026 219 I CA -0.624 60.666 61.300 -0.017 0.000 1.078 219 I CB 2.037 40.018 38.000 -0.032 0.000 1.249 219 I HN 0.380 nan 8.210 nan 0.000 0.429 220 L N 7.401 128.593 121.223 -0.051 0.000 2.262 220 L HA 0.472 4.812 4.340 0.000 0.000 0.288 220 L C -0.745 176.012 176.870 -0.188 0.000 1.035 220 L CA -0.534 54.262 54.840 -0.074 0.000 0.820 220 L CB 0.613 42.657 42.059 -0.025 0.000 1.204 220 L HN 0.522 nan 8.230 nan 0.000 0.424 221 L N 4.777 125.806 121.223 -0.323 0.000 2.363 221 L HA 0.225 4.565 4.340 0.000 0.000 0.286 221 L C -0.243 176.381 176.870 -0.411 0.000 1.106 221 L CA -0.266 54.134 54.840 -0.735 0.000 0.859 221 L CB 0.252 41.722 42.059 -0.982 0.000 1.223 221 L HN 0.576 nan 8.230 nan 0.000 0.446 222 D N 4.671 124.951 120.400 -0.200 0.000 2.339 222 D HA 0.073 4.713 4.640 0.000 0.000 0.241 222 D C 0.410 176.823 176.300 0.189 0.000 1.183 222 D CA 0.061 54.067 54.000 0.010 0.000 0.859 222 D CB 0.361 41.177 40.800 0.028 0.000 1.067 222 D HN 0.420 nan 8.370 nan 0.000 0.484 223 N N 3.047 121.831 118.700 0.141 0.000 2.740 223 N HA -0.223 4.517 4.740 0.000 0.000 0.248 223 N C -0.924 174.765 175.510 0.299 0.000 1.062 223 N CA 0.486 53.641 53.050 0.175 0.000 0.704 223 N CB -1.163 37.393 38.487 0.115 0.000 0.968 223 N HN 0.301 nan 8.380 nan 0.000 0.547 224 F N 1.042 121.005 119.950 0.022 0.000 2.384 224 F HA 0.502 5.029 4.527 0.000 0.000 0.338 224 F C 1.360 177.187 175.800 0.046 0.000 1.103 224 F CA -1.028 56.960 58.000 -0.021 0.000 1.157 224 F CB 0.730 39.714 39.000 -0.027 0.000 1.167 224 F HN 0.133 nan 8.300 nan 0.000 0.529 225 A N 2.889 125.662 122.820 -0.077 0.000 2.366 225 A HA 0.362 4.682 4.320 0.000 0.000 0.249 225 A C 1.131 178.627 177.584 -0.147 0.000 1.084 225 A CA -0.458 51.529 52.037 -0.083 0.000 0.794 225 A CB 0.189 19.052 19.000 -0.229 0.000 1.034 225 A HN 0.682 nan 8.150 nan 0.000 0.491 226 V N 1.342 121.133 119.914 -0.205 0.000 2.392 226 V HA -0.259 3.861 4.120 0.000 0.000 0.249 226 V C 2.236 178.286 176.094 -0.074 0.000 1.059 226 V CA 2.320 64.427 62.300 -0.322 0.000 1.051 226 V CB -1.250 30.350 31.823 -0.371 0.000 0.658 226 V HN 1.065 nan 8.190 nan 0.000 0.455 227 W N 0.766 122.031 121.300 -0.058 0.000 2.402 227 W HA -0.152 4.508 4.660 0.000 0.000 0.286 227 W C 1.817 178.341 176.519 0.008 0.000 1.221 227 W CA 1.066 58.394 57.345 -0.028 0.000 1.257 227 W CB -0.892 28.549 29.460 -0.032 0.000 1.120 227 W HN 0.288 nan 8.180 nan 0.000 0.551 228 Q N 0.742 120.062 119.800 -0.799 0.000 2.172 228 Q HA -0.089 4.251 4.340 0.000 0.000 0.200 228 Q C 2.302 178.280 176.000 -0.037 0.000 0.964 228 Q CA 2.224 57.593 55.803 -0.723 0.000 0.855 228 Q CB -0.362 27.689 28.738 -1.145 0.000 0.918 228 Q HN 0.174 nan 8.270 nan 0.000 0.444 229 T N 0.848 115.445 114.554 0.072 0.000 2.777 229 T HA -0.202 4.148 4.350 0.000 0.000 0.266 229 T C 1.751 176.513 174.700 0.104 0.000 1.040 229 T CA 1.479 63.682 62.100 0.173 0.000 1.141 229 T CB -0.154 68.810 68.868 0.160 0.000 0.868 229 T HN 0.179 nan 8.240 nan 0.000 0.444 230 Q N 1.107 120.954 119.800 0.077 0.000 2.050 230 Q HA -0.108 4.232 4.340 0.000 0.000 0.202 230 Q C 2.280 178.339 176.000 0.098 0.000 0.980 230 Q CA 2.055 57.909 55.803 0.084 0.000 0.840 230 Q CB -0.936 27.863 28.738 0.100 0.000 0.898 230 Q HN 0.464 nan 8.270 nan 0.000 0.424 231 T N 0.525 115.153 114.554 0.125 0.000 2.684 231 T HA -0.165 4.185 4.350 0.000 0.000 0.267 231 T C 1.767 176.529 174.700 0.103 0.000 1.036 231 T CA 1.596 63.773 62.100 0.128 0.000 1.148 231 T CB -0.821 68.138 68.868 0.151 0.000 0.863 231 T HN 0.488 nan 8.240 nan 0.000 0.436 232 A N 1.162 124.053 122.820 0.119 0.000 1.892 232 A HA -0.133 4.187 4.320 0.000 0.000 0.218 232 A C 2.610 180.234 177.584 0.066 0.000 1.188 232 A CA 1.925 54.030 52.037 0.113 0.000 0.631 232 A CB -1.229 17.854 19.000 0.138 0.000 0.822 232 A HN 0.369 nan 8.150 nan 0.000 0.447 233 V N -0.366 119.583 119.914 0.059 0.000 2.407 233 V HA -0.314 3.806 4.120 0.000 0.000 0.248 233 V C 2.616 178.732 176.094 0.038 0.000 1.055 233 V CA 2.279 64.602 62.300 0.038 0.000 1.049 233 V CB -0.921 30.923 31.823 0.035 0.000 0.662 233 V HN 0.647 nan 8.190 nan 0.000 0.455 234 Q N -0.475 119.355 119.800 0.049 0.000 2.079 234 Q HA -0.148 4.192 4.340 0.000 0.000 0.200 234 Q C 2.541 178.566 176.000 0.042 0.000 0.974 234 Q CA 1.437 57.267 55.803 0.045 0.000 0.840 234 Q CB -0.150 28.621 28.738 0.055 0.000 0.898 234 Q HN 0.587 nan 8.270 nan 0.000 0.430 235 R N 0.191 120.721 120.500 0.050 0.000 2.066 235 R HA -0.073 4.268 4.340 0.000 0.000 0.232 235 R C 2.417 178.737 176.300 0.034 0.000 1.131 235 R CA 0.915 57.043 56.100 0.046 0.000 0.955 235 R CB -0.293 30.041 30.300 0.056 0.000 0.851 235 R HN 0.100 nan 8.270 nan 0.000 0.432 236 R N 1.577 122.096 120.500 0.031 0.000 2.080 236 R HA -0.175 4.165 4.340 0.000 0.000 0.236 236 R C 1.214 177.524 176.300 0.016 0.000 1.137 236 R CA 2.022 58.134 56.100 0.020 0.000 0.943 236 R CB -0.634 29.675 30.300 0.014 0.000 0.846 236 R HN 0.155 nan 8.270 nan 0.000 0.431 237 D N -0.002 120.408 120.400 0.016 0.000 2.190 237 D HA -0.125 4.516 4.640 0.000 0.000 0.200 237 D C 1.857 178.165 176.300 0.013 0.000 0.992 237 D CA 1.900 55.907 54.000 0.012 0.000 0.854 237 D CB -0.007 40.800 40.800 0.013 0.000 0.936 237 D HN 0.462 nan 8.370 nan 0.000 0.462 238 S N -0.568 115.142 115.700 0.018 0.000 2.441 238 S HA 0.082 4.552 4.470 0.000 0.000 0.224 238 S C 1.804 176.413 174.600 0.016 0.000 1.043 238 S CA -0.030 58.180 58.200 0.017 0.000 0.948 238 S CB 0.233 63.445 63.200 0.021 0.000 0.810 238 S HN 0.139 nan 8.310 nan 0.000 0.504 239 R N 1.042 121.553 120.500 0.018 0.000 2.225 239 R HA 0.502 4.842 4.340 0.000 0.000 0.194 239 R C 0.306 176.614 176.300 0.014 0.000 0.957 239 R CA 0.702 56.812 56.100 0.017 0.000 1.042 239 R CB 0.399 30.711 30.300 0.020 0.000 1.004 239 R HN 0.402 nan 8.270 nan 0.000 0.509 240 A N 1.081 123.909 122.820 0.012 0.000 3.422 240 A HA 0.340 4.660 4.320 0.000 0.000 0.271 240 A C -2.352 175.236 177.584 0.006 0.000 1.104 240 A CA -0.966 51.077 52.037 0.009 0.000 0.899 240 A CB 0.700 19.706 19.000 0.011 0.000 1.309 240 A HN -0.098 nan 8.150 nan 0.000 0.580 241 P HA -0.189 nan 4.420 nan 0.000 0.221 241 P C 1.586 178.884 177.300 -0.003 0.000 1.141 241 P CA 2.313 65.414 63.100 0.001 0.000 0.794 241 P CB 0.094 31.795 31.700 0.001 0.000 0.764 242 T N -5.419 109.135 114.554 -0.000 0.000 3.065 242 T HA 0.100 4.450 4.350 0.000 0.000 0.252 242 T C 0.709 175.410 174.700 0.000 0.000 1.099 242 T CA -0.055 62.045 62.100 -0.001 0.000 1.063 242 T CB -0.680 68.189 68.868 0.001 0.000 0.948 242 T HN -0.195 nan 8.240 nan 0.000 0.506 243 V N 3.021 122.936 119.914 0.002 0.000 2.508 243 V HA 0.317 4.437 4.120 0.000 0.000 0.281 243 V C 0.366 176.462 176.094 0.002 0.000 1.041 243 V CA -0.235 62.068 62.300 0.005 0.000 1.016 243 V CB 0.531 32.358 31.823 0.006 0.000 0.984 243 V HN 0.504 nan 8.190 nan 0.000 0.478 244 M N 5.341 124.949 119.600 0.013 0.000 2.314 244 M HA 0.456 4.936 4.480 0.000 0.000 0.342 244 M C -1.017 175.299 176.300 0.026 0.000 1.171 244 M CA -0.602 54.706 55.300 0.014 0.000 1.098 244 M CB 1.372 34.003 32.600 0.051 0.000 1.559 244 M HN 0.324 nan 8.290 nan 0.000 0.459 245 L N 2.283 123.512 121.223 0.010 0.000 2.341 245 L HA 0.465 4.805 4.340 0.000 0.000 0.278 245 L C -0.500 176.401 176.870 0.051 0.000 1.005 245 L CA -0.151 54.693 54.840 0.006 0.000 0.818 245 L CB 1.720 43.767 42.059 -0.019 0.000 1.259 245 L HN 0.643 nan 8.230 nan 0.000 0.418 246 E N 1.552 121.782 120.200 0.050 0.000 2.246 246 E HA 0.550 4.900 4.350 0.000 0.000 0.266 246 E C -1.340 175.263 176.600 0.004 0.000 0.880 246 E CA -0.417 56.043 56.400 0.099 0.000 0.762 246 E CB 1.390 31.172 29.700 0.136 0.000 1.180 246 E HN 0.587 nan 8.360 nan 0.000 0.416 247 S N 2.273 117.980 115.700 0.012 0.000 2.525 247 S HA 0.546 5.016 4.470 0.000 0.000 0.278 247 S C -0.729 173.824 174.600 -0.078 0.000 1.234 247 S CA -0.596 57.574 58.200 -0.050 0.000 1.058 247 S CB 1.540 64.725 63.200 -0.025 0.000 0.983 247 S HN 0.424 nan 8.310 nan 0.000 0.495 248 S N 0.819 116.457 115.700 -0.103 0.000 2.535 248 S HA 0.748 5.218 4.470 0.000 0.000 0.272 248 S C 0.201 174.754 174.600 -0.078 0.000 1.149 248 S CA 0.299 58.442 58.200 -0.095 0.000 0.888 248 S CB 1.054 64.213 63.200 -0.069 0.000 1.110 248 S HN 1.234 nan 8.310 nan 0.000 0.463 249 G N 2.883 111.641 108.800 -0.069 0.000 1.674 249 G HA2 0.031 3.991 3.960 0.000 0.000 0.192 249 G HA3 0.031 3.991 3.960 0.000 0.000 0.192 249 G C 0.566 175.455 174.900 -0.019 0.000 1.551 249 G CA 0.115 45.198 45.100 -0.027 0.000 1.320 249 G HN 1.561 nan 8.290 nan 0.000 0.432 250 G N 0.858 109.648 108.800 -0.017 0.000 3.401 250 G HA2 0.504 4.465 3.960 0.000 0.000 0.251 250 G HA3 0.504 4.465 3.960 0.000 0.000 0.251 250 G C -0.448 174.436 174.900 -0.026 0.000 0.960 250 G CA 0.056 45.168 45.100 0.020 0.000 1.900 250 G HN 0.436 nan 8.290 nan 0.000 0.645 251 L N 2.106 123.317 121.223 -0.020 0.000 2.265 251 L HA 0.506 4.846 4.340 0.000 0.000 0.289 251 L C 0.548 177.588 176.870 0.283 0.000 1.033 251 L CA -0.512 54.360 54.840 0.054 0.000 0.814 251 L CB 1.512 43.574 42.059 0.005 0.000 1.203 251 L HN 0.282 nan 8.230 nan 0.000 0.423 252 S N 2.418 118.275 115.700 0.262 0.000 2.600 252 S HA 0.455 4.925 4.470 0.000 0.000 0.300 252 S C 0.605 175.142 174.600 -0.105 0.000 1.087 252 S CA -0.751 57.564 58.200 0.192 0.000 0.965 252 S CB 1.365 64.619 63.200 0.090 0.000 1.089 252 S HN 0.450 nan 8.310 nan 0.000 0.496 253 L N 1.346 122.326 121.223 -0.405 0.000 2.265 253 L HA -0.015 4.325 4.340 0.000 0.000 0.215 253 L C 2.405 179.000 176.870 -0.457 0.000 1.117 253 L CA 1.730 55.998 54.840 -0.954 0.000 0.782 253 L CB -0.891 40.677 42.059 -0.817 0.000 0.914 253 L HN 0.785 nan 8.230 nan 0.000 0.441 254 Q N -1.142 118.533 119.800 -0.208 0.000 2.230 254 Q HA -0.069 4.271 4.340 0.000 0.000 0.202 254 Q C 1.864 177.839 176.000 -0.041 0.000 0.963 254 Q CA 1.671 57.412 55.803 -0.104 0.000 0.866 254 Q CB -1.080 27.632 28.738 -0.044 0.000 0.931 254 Q HN 0.687 nan 8.270 nan 0.000 0.452 255 T N -3.062 111.501 114.554 0.016 0.000 3.040 255 T HA 0.480 4.830 4.350 0.000 0.000 0.250 255 T C 1.861 176.695 174.700 0.223 0.000 1.058 255 T CA 0.396 62.587 62.100 0.151 0.000 0.988 255 T CB 0.166 69.220 68.868 0.309 0.000 0.993 255 T HN 0.198 nan 8.240 nan 0.000 0.519 256 A N 2.349 125.212 122.820 0.072 0.000 1.896 256 A HA 0.042 4.362 4.320 0.000 0.000 0.220 256 A C 2.781 180.468 177.584 0.172 0.000 1.206 256 A CA 2.354 54.477 52.037 0.143 0.000 0.647 256 A CB -1.551 17.419 19.000 -0.051 0.000 0.828 256 A HN 0.808 nan 8.150 nan 0.000 0.455 257 A N -1.477 121.390 122.820 0.078 0.000 1.933 257 A HA -0.069 4.251 4.320 0.000 0.000 0.218 257 A C 2.291 179.925 177.584 0.084 0.000 1.175 257 A CA 2.329 54.408 52.037 0.070 0.000 0.628 257 A CB -1.326 17.688 19.000 0.023 0.000 0.814 257 A HN 0.495 nan 8.150 nan 0.000 0.444 258 T N -1.204 113.399 114.554 0.082 0.000 2.720 258 T HA -0.181 4.170 4.350 0.000 0.000 0.268 258 T C 1.711 176.411 174.700 -0.000 0.000 1.037 258 T CA 1.894 64.007 62.100 0.021 0.000 1.144 258 T CB -0.449 68.409 68.868 -0.018 0.000 0.864 258 T HN 0.577 nan 8.240 nan 0.000 0.444 259 Y N 1.190 121.527 120.300 0.062 0.000 2.220 259 Y HA 0.138 4.688 4.550 0.000 0.000 0.291 259 Y C 2.735 178.670 175.900 0.059 0.000 1.129 259 Y CA 0.609 58.751 58.100 0.070 0.000 1.161 259 Y CB -0.614 37.901 38.460 0.090 0.000 0.997 259 Y HN 0.183 nan 8.280 nan 0.000 0.522 260 A N 0.211 123.162 122.820 0.217 0.000 1.933 260 A HA -0.220 4.100 4.320 0.000 0.000 0.218 260 A C 1.975 179.606 177.584 0.079 0.000 1.175 260 A CA 1.826 53.943 52.037 0.133 0.000 0.628 260 A CB -0.608 18.462 19.000 0.116 0.000 0.814 260 A HN 0.517 nan 8.150 nan 0.000 0.444 261 E N -0.503 119.735 120.200 0.063 0.000 2.204 261 E HA -0.151 4.199 4.350 0.000 0.000 0.195 261 E C 2.046 178.664 176.600 0.029 0.000 0.990 261 E CA 1.436 57.856 56.400 0.034 0.000 0.821 261 E CB -0.326 29.387 29.700 0.022 0.000 0.750 261 E HN 0.874 nan 8.360 nan 0.000 0.477 262 T N -2.822 111.754 114.554 0.036 0.000 3.007 262 T HA 0.001 4.351 4.350 0.000 0.000 0.270 262 T C 1.555 176.275 174.700 0.033 0.000 1.107 262 T CA 0.817 62.937 62.100 0.034 0.000 1.118 262 T CB 0.096 68.989 68.868 0.041 0.000 0.889 262 T HN 0.292 nan 8.240 nan 0.000 0.506 263 G N 0.676 109.494 108.800 0.030 0.000 2.144 263 G HA2 -0.171 3.789 3.960 0.000 0.000 0.218 263 G HA3 -0.171 3.789 3.960 0.000 0.000 0.218 263 G C 0.122 175.022 174.900 -0.001 0.000 0.988 263 G CA -0.039 45.068 45.100 0.011 0.000 0.659 263 G HN 1.412 nan 8.290 nan 0.000 0.522 264 V N -2.102 117.822 119.914 0.018 0.000 3.096 264 V HA 0.471 4.591 4.120 0.000 0.000 0.306 264 V C 1.200 177.258 176.094 -0.059 0.000 1.088 264 V CA 0.644 62.944 62.300 0.000 0.000 1.129 264 V CB 1.016 32.866 31.823 0.045 0.000 1.014 264 V HN 0.123 nan 8.190 nan 0.000 0.486 265 D N 0.264 120.582 120.400 -0.136 0.000 2.213 265 D HA 0.104 4.744 4.640 0.000 0.000 0.205 265 D C -0.242 175.753 176.300 -0.509 0.000 0.961 265 D CA 1.654 55.427 54.000 -0.378 0.000 0.853 265 D CB 0.247 40.729 40.800 -0.530 0.000 0.967 265 D HN 0.682 nan 8.370 nan 0.000 0.496 266 Y N -0.732 119.564 120.300 -0.007 0.000 2.588 266 Y HA 0.452 5.003 4.550 0.000 0.000 0.343 266 Y C -0.791 175.105 175.900 -0.007 0.000 1.065 266 Y CA -1.044 57.049 58.100 -0.013 0.000 1.038 266 Y CB 1.474 39.911 38.460 -0.039 0.000 1.297 266 Y HN -0.322 nan 8.280 nan 0.000 0.467 267 L N 1.919 123.250 121.223 0.180 0.000 2.376 267 L HA 0.791 5.131 4.340 0.000 0.000 0.275 267 L C -0.497 176.363 176.870 -0.017 0.000 0.987 267 L CA -0.799 54.078 54.840 0.061 0.000 0.828 267 L CB 1.774 43.881 42.059 0.081 0.000 1.249 267 L HN 0.757 nan 8.230 nan 0.000 0.409 268 A N 4.096 126.883 122.820 -0.055 0.000 2.253 268 A HA 0.714 5.034 4.320 0.000 0.000 0.316 268 A C -0.654 176.815 177.584 -0.192 0.000 1.327 268 A CA -0.452 51.532 52.037 -0.090 0.000 0.917 268 A CB 0.399 19.385 19.000 -0.024 0.000 1.162 268 A HN 0.397 nan 8.150 nan 0.000 0.535 269 V N 3.623 123.351 119.914 -0.310 0.000 2.293 269 V HA 0.364 4.485 4.120 0.000 0.000 0.275 269 V C 1.426 177.304 176.094 -0.359 0.000 1.021 269 V CA 0.252 62.276 62.300 -0.460 0.000 0.815 269 V CB 0.796 32.018 31.823 -1.002 0.000 1.025 269 V HN 1.012 nan 8.190 nan 0.000 0.448 270 G N 3.425 112.091 108.800 -0.223 0.000 2.422 270 G HA2 -0.137 3.823 3.960 0.000 0.000 0.218 270 G HA3 -0.137 3.823 3.960 0.000 0.000 0.218 270 G C 1.562 176.057 174.900 -0.676 0.000 1.140 270 G CA 1.027 46.030 45.100 -0.161 0.000 0.775 270 G HN 0.834 nan 8.290 nan 0.000 0.545 271 A N 0.522 122.915 122.820 -0.712 0.000 2.024 271 A HA 0.007 4.327 4.320 0.000 0.000 0.220 271 A C 2.258 179.529 177.584 -0.522 0.000 1.164 271 A CA 1.270 52.830 52.037 -0.795 0.000 0.643 271 A CB -0.347 18.519 19.000 -0.223 0.000 0.806 271 A HN 0.309 nan 8.150 nan 0.000 0.451 272 L N 0.007 120.963 121.223 -0.445 0.000 2.189 272 L HA -0.142 4.198 4.340 0.000 0.000 0.214 272 L C 2.515 179.244 176.870 -0.235 0.000 1.097 272 L CA 2.496 57.146 54.840 -0.318 0.000 0.764 272 L CB -0.598 41.249 42.059 -0.354 0.000 0.900 272 L HN 0.698 nan 8.230 nan 0.000 0.436 273 T N -6.468 107.936 114.554 -0.250 0.000 2.975 273 T HA 0.072 4.422 4.350 0.000 0.000 0.261 273 T C 1.287 175.978 174.700 -0.015 0.000 0.984 273 T CA 0.407 62.443 62.100 -0.107 0.000 0.911 273 T CB -0.216 68.625 68.868 -0.046 0.000 1.127 273 T HN 0.479 nan 8.240 nan 0.000 0.514 274 H N 0.094 119.162 119.070 -0.003 0.000 2.705 274 H HA 0.583 5.139 4.556 0.000 0.000 0.269 274 H C 0.326 175.670 175.328 0.027 0.000 0.998 274 H CA -0.483 55.575 56.048 0.017 0.000 1.193 274 H CB 0.258 30.019 29.762 -0.001 0.000 1.485 274 H HN 0.193 nan 8.280 nan 0.000 0.521 275 S N 1.294 117.025 115.700 0.051 0.000 2.399 275 S HA 0.253 4.723 4.470 0.000 0.000 0.198 275 S C -0.598 174.017 174.600 0.024 0.000 1.294 275 S CA -0.372 57.894 58.200 0.109 0.000 1.237 275 S CB 0.622 63.911 63.200 0.147 0.000 1.286 275 S HN 0.427 nan 8.310 nan 0.000 0.404 276 V N 1.504 121.430 119.914 0.019 0.000 2.546 276 V HA 0.590 4.710 4.120 0.000 0.000 0.284 276 V C 0.051 176.145 176.094 0.001 0.000 1.050 276 V CA -0.591 61.688 62.300 -0.036 0.000 0.981 276 V CB 1.263 32.980 31.823 -0.175 0.000 0.990 276 V HN 0.578 nan 8.190 nan 0.000 0.474 277 R N 4.539 125.033 120.500 -0.010 0.000 2.346 277 R HA 0.574 4.914 4.340 0.000 0.000 0.311 277 R C -0.719 175.577 176.300 -0.008 0.000 0.983 277 R CA -0.563 55.542 56.100 0.008 0.000 0.880 277 R CB 1.775 32.082 30.300 0.012 0.000 1.100 277 R HN 0.813 nan 8.270 nan 0.000 0.453 278 V N 5.378 125.300 119.914 0.015 0.000 2.843 278 V HA 0.058 4.179 4.120 0.000 0.000 0.305 278 V C -0.222 175.875 176.094 0.005 0.000 1.065 278 V CA -0.242 62.067 62.300 0.015 0.000 1.116 278 V CB 1.082 32.930 31.823 0.042 0.000 0.968 278 V HN 0.618 nan 8.190 nan 0.000 0.487 279 L N 5.490 126.713 121.223 0.000 0.000 2.281 279 L HA 0.424 4.764 4.340 0.000 0.000 0.285 279 L C -0.096 176.779 176.870 0.008 0.000 1.074 279 L CA 0.053 54.894 54.840 0.001 0.000 0.817 279 L CB 0.988 43.045 42.059 -0.004 0.000 1.168 279 L HN 0.726 nan 8.230 nan 0.000 0.434 280 D N 5.605 126.010 120.400 0.008 0.000 2.338 280 D HA 0.299 4.939 4.640 0.000 0.000 0.255 280 D C -0.655 175.649 176.300 0.008 0.000 1.237 280 D CA 0.398 54.404 54.000 0.009 0.000 0.883 280 D CB 0.128 40.933 40.800 0.008 0.000 1.087 280 D HN 0.432 nan 8.370 nan 0.000 0.485 281 I N 2.353 122.928 120.570 0.009 0.000 2.608 281 I HA 0.585 4.756 4.170 0.000 0.000 0.295 281 I C 0.675 176.795 176.117 0.005 0.000 1.049 281 I CA -0.966 60.338 61.300 0.007 0.000 1.063 281 I CB 2.474 40.479 38.000 0.008 0.000 1.248 281 I HN 0.345 nan 8.210 nan 0.000 0.424 282 G N 4.194 112.995 108.800 0.003 0.000 2.533 282 G HA2 0.662 4.622 3.960 0.000 0.000 0.304 282 G HA3 0.662 4.622 3.960 0.000 0.000 0.304 282 G C -1.925 172.975 174.900 -0.001 0.000 1.263 282 G CA -0.610 44.490 45.100 0.001 0.000 0.964 282 G HN 0.380 nan 8.290 nan 0.000 0.479 283 L N 1.037 122.258 121.223 -0.003 0.000 2.265 283 L HA 0.556 4.896 4.340 0.000 0.000 0.289 283 L C -1.147 175.721 176.870 -0.002 0.000 1.033 283 L CA -0.798 54.039 54.840 -0.005 0.000 0.814 283 L CB 1.232 43.285 42.059 -0.010 0.000 1.203 283 L HN 0.266 nan 8.230 nan 0.000 0.423 284 D N 6.265 126.665 120.400 -0.001 0.000 2.308 284 D HA 0.507 5.147 4.640 0.000 0.000 0.242 284 D C -0.224 176.078 176.300 0.002 0.000 1.059 284 D CA 0.002 54.002 54.000 0.001 0.000 0.830 284 D CB 1.849 42.651 40.800 0.002 0.000 1.161 284 D HN 0.532 nan 8.370 nan 0.000 0.494 285 M N 0.000 119.601 119.600 0.002 0.000 2.572 285 M HA 0.000 4.480 4.480 0.000 0.000 0.227 285 M CA 0.000 55.302 55.300 0.004 0.000 0.988 285 M CB 0.000 32.602 32.600 0.004 0.000 1.302 285 M HN 0.000 nan 8.290 nan 0.000 0.411