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 3l95_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcRASQDVS TAVAWYQQKP GKAPKLLIYS DATA SEQUENCE ASFLYSGVPS RFSGSGSGTD FTLTISSLQP EDFATYYcQQ FYTTPSTFGQ DATA SEQUENCE GTKVEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.311 176.300 0.018 0.000 2.045 1 D CA 0.000 54.010 54.000 0.016 0.000 0.868 1 D CB 0.000 40.810 40.800 0.017 0.000 0.688 2 I N 1.550 122.130 120.570 0.017 0.000 2.496 2 I HA 0.022 4.192 4.170 -0.000 0.000 0.285 2 I C 0.811 176.933 176.117 0.008 0.000 1.080 2 I CA 0.260 61.569 61.300 0.014 0.000 1.404 2 I CB 0.977 38.985 38.000 0.014 0.000 1.403 2 I HN 0.175 nan 8.210 nan 0.000 0.539 3 Q N 7.730 127.539 119.800 0.016 0.000 2.314 3 Q HA 0.366 4.706 4.340 -0.000 0.000 0.259 3 Q C -1.333 174.681 176.000 0.022 0.000 0.951 3 Q CA -0.893 54.924 55.803 0.023 0.000 0.909 3 Q CB 1.260 30.015 28.738 0.029 0.000 1.236 3 Q HN 0.506 nan 8.270 nan 0.000 0.444 4 M N 3.524 123.136 119.600 0.021 0.000 2.088 4 M HA 0.286 4.766 4.480 -0.000 0.000 0.346 4 M C -0.850 175.480 176.300 0.049 0.000 1.111 4 M CA -0.291 55.019 55.300 0.016 0.000 1.017 4 M CB 1.068 33.648 32.600 -0.032 0.000 1.568 4 M HN 0.478 nan 8.290 nan 0.000 0.445 5 T N 3.890 118.481 114.554 0.061 0.000 2.788 5 T HA 0.427 4.777 4.350 -0.000 0.000 0.296 5 T C 0.215 174.973 174.700 0.095 0.000 1.009 5 T CA -0.590 61.554 62.100 0.074 0.000 0.949 5 T CB 1.043 69.950 68.868 0.065 0.000 0.946 5 T HN 0.500 nan 8.240 nan 0.000 0.453 6 Q N 1.907 121.771 119.800 0.107 0.000 2.260 6 Q HA 0.659 4.999 4.340 -0.000 0.000 0.242 6 Q C -0.205 175.870 176.000 0.124 0.000 0.932 6 Q CA -0.723 55.167 55.803 0.145 0.000 0.891 6 Q CB 1.230 30.067 28.738 0.165 0.000 1.222 6 Q HN 0.789 nan 8.270 nan 0.000 0.453 7 S N 0.538 116.319 115.700 0.136 0.000 2.533 7 S HA 0.601 5.071 4.470 -0.000 0.000 0.271 7 S C -2.798 171.858 174.600 0.094 0.000 1.143 7 S CA -1.428 56.832 58.200 0.099 0.000 0.891 7 S CB 1.768 65.016 63.200 0.079 0.000 1.105 7 S HN 0.351 nan 8.310 nan 0.000 0.468 8 P HA 0.364 nan 4.420 nan 0.000 0.275 8 P C 0.410 177.753 177.300 0.073 0.000 1.266 8 P CA -0.497 62.642 63.100 0.064 0.000 0.793 8 P CB 0.614 32.346 31.700 0.053 0.000 1.074 9 S N -1.264 114.474 115.700 0.063 0.000 2.428 9 S HA 0.013 4.483 4.470 -0.000 0.000 0.230 9 S C 1.054 175.692 174.600 0.064 0.000 1.014 9 S CA 0.860 59.097 58.200 0.061 0.000 0.957 9 S CB -0.228 63.003 63.200 0.053 0.000 0.784 9 S HN 0.718 nan 8.310 nan 0.000 0.499 10 S N 0.058 115.797 115.700 0.066 0.000 2.537 10 S HA 0.664 5.134 4.470 -0.000 0.000 0.270 10 S C -1.661 172.986 174.600 0.077 0.000 1.142 10 S CA -0.957 57.290 58.200 0.078 0.000 0.870 10 S CB 1.191 64.434 63.200 0.071 0.000 1.112 10 S HN 0.269 nan 8.310 nan 0.000 0.466 11 L N 0.774 122.053 121.223 0.094 0.000 2.568 11 L HA 0.962 5.302 4.340 -0.000 0.000 0.257 11 L C -0.890 176.048 176.870 0.113 0.000 1.024 11 L CA -0.424 54.468 54.840 0.086 0.000 0.854 11 L CB 1.499 43.597 42.059 0.065 0.000 1.460 11 L HN 0.508 nan 8.230 nan 0.000 0.409 12 S N 0.254 116.017 115.700 0.105 0.000 2.557 12 S HA 0.973 5.443 4.470 -0.000 0.000 0.291 12 S C -0.926 173.731 174.600 0.096 0.000 1.116 12 S CA 0.143 58.423 58.200 0.134 0.000 0.992 12 S CB 1.369 64.674 63.200 0.175 0.000 1.028 12 S HN 1.282 nan 8.310 nan 0.000 0.484 13 A N 2.717 125.588 122.820 0.086 0.000 2.539 13 A HA 0.833 5.153 4.320 -0.000 0.000 0.296 13 A C -0.560 177.042 177.584 0.030 0.000 1.073 13 A CA -0.655 51.410 52.037 0.046 0.000 0.700 13 A CB 1.639 20.655 19.000 0.027 0.000 1.296 13 A HN 0.643 nan 8.150 nan 0.000 0.405 14 S N -0.110 115.595 115.700 0.008 0.000 2.616 14 S HA 0.458 4.928 4.470 -0.000 0.000 0.277 14 S C 0.181 174.772 174.600 -0.016 0.000 1.234 14 S CA -0.538 57.655 58.200 -0.011 0.000 1.028 14 S CB 1.417 64.607 63.200 -0.017 0.000 0.988 14 S HN 0.675 nan 8.310 nan 0.000 0.522 15 V N 2.550 122.451 119.914 -0.022 0.000 2.540 15 V HA 0.375 4.495 4.120 -0.000 0.000 0.297 15 V C 1.414 177.492 176.094 -0.027 0.000 1.024 15 V CA 1.710 63.998 62.300 -0.021 0.000 1.105 15 V CB -0.028 31.782 31.823 -0.021 0.000 0.938 15 V HN 1.281 nan 8.190 nan 0.000 0.482 16 G N 3.902 112.682 108.800 -0.034 0.000 2.213 16 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.226 16 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.226 16 G C 0.002 174.875 174.900 -0.046 0.000 0.992 16 G CA -0.009 45.067 45.100 -0.040 0.000 0.632 16 G HN 0.636 nan 8.290 nan 0.000 0.511 17 D N 0.087 120.461 120.400 -0.044 0.000 2.358 17 D HA 0.467 5.107 4.640 -0.000 0.000 0.244 17 D C 0.813 177.073 176.300 -0.067 0.000 1.163 17 D CA -0.201 53.772 54.000 -0.046 0.000 0.945 17 D CB 0.770 41.550 40.800 -0.033 0.000 1.152 17 D HN 0.441 nan 8.370 nan 0.000 0.451 18 R N 0.799 121.259 120.500 -0.066 0.000 2.207 18 R HA 0.425 4.765 4.340 -0.000 0.000 0.334 18 R C -1.328 174.921 176.300 -0.085 0.000 1.013 18 R CA -0.443 55.606 56.100 -0.085 0.000 0.858 18 R CB 0.368 30.624 30.300 -0.073 0.000 1.094 18 R HN 0.106 nan 8.270 nan 0.000 0.457 19 V N 3.863 123.708 119.914 -0.116 0.000 2.581 19 V HA 0.484 4.604 4.120 -0.000 0.000 0.303 19 V C -0.322 175.685 176.094 -0.146 0.000 1.041 19 V CA -0.480 61.750 62.300 -0.116 0.000 0.907 19 V CB 2.293 34.040 31.823 -0.127 0.000 0.994 19 V HN 0.874 nan 8.190 nan 0.000 0.442 20 T N 5.449 119.931 114.554 -0.120 0.000 2.921 20 T HA 0.655 5.005 4.350 -0.000 0.000 0.297 20 T C -0.712 173.924 174.700 -0.107 0.000 1.013 20 T CA -0.194 61.829 62.100 -0.128 0.000 0.990 20 T CB 1.152 69.969 68.868 -0.084 0.000 1.023 20 T HN 0.377 nan 8.240 nan 0.000 0.447 21 I N 2.312 122.792 120.570 -0.149 0.000 2.474 21 I HA 0.455 4.625 4.170 -0.000 0.000 0.294 21 I C 0.168 176.324 176.117 0.065 0.000 1.005 21 I CA -0.732 60.537 61.300 -0.052 0.000 1.113 21 I CB 2.272 40.211 38.000 -0.102 0.000 1.289 21 I HN 0.475 nan 8.210 nan 0.000 0.436 22 T N 3.898 118.558 114.554 0.177 0.000 2.895 22 T HA 0.398 4.748 4.350 -0.000 0.000 0.283 22 T C -0.993 173.931 174.700 0.374 0.000 1.014 22 T CA -0.445 61.807 62.100 0.254 0.000 1.037 22 T CB 1.683 70.638 68.868 0.145 0.000 1.006 22 T HN 0.663 nan 8.240 nan 0.000 0.468 23 c N 3.358 122.211 118.600 0.421 0.000 2.481 23 c HA 0.676 5.246 4.570 -0.000 0.000 0.324 23 c C -0.834 173.430 174.090 0.290 0.000 1.170 23 c CA -0.740 55.768 56.329 0.299 0.000 1.361 23 c CB 0.208 42.806 42.510 0.146 0.000 1.977 23 c HN 0.952 nan 8.230 nan 0.000 0.459 24 R N 3.914 124.526 120.500 0.187 0.000 2.437 24 R HA 0.673 5.013 4.340 -0.000 0.000 0.310 24 R C -0.155 176.227 176.300 0.135 0.000 0.955 24 R CA -0.207 55.988 56.100 0.159 0.000 0.851 24 R CB 1.814 32.168 30.300 0.090 0.000 1.161 24 R HN 0.867 nan 8.270 nan 0.000 0.446 25 A N 1.349 124.273 122.820 0.174 0.000 2.354 25 A HA 0.157 4.477 4.320 -0.000 0.000 0.269 25 A C 1.215 178.833 177.584 0.057 0.000 1.109 25 A CA -0.331 51.768 52.037 0.103 0.000 0.800 25 A CB 0.660 19.744 19.000 0.139 0.000 1.045 25 A HN 0.911 nan 8.150 nan 0.000 0.489 26 S N 1.016 116.737 115.700 0.035 0.000 2.474 26 S HA -0.036 4.434 4.470 -0.000 0.000 0.235 26 S C 0.654 175.264 174.600 0.018 0.000 0.997 26 S CA 1.116 59.332 58.200 0.026 0.000 0.949 26 S CB -0.443 62.772 63.200 0.024 0.000 0.766 26 S HN 0.980 nan 8.310 nan 0.000 0.517 27 Q N -0.444 119.364 119.800 0.014 0.000 2.648 27 Q HA 0.395 4.735 4.340 -0.000 0.000 0.300 27 Q C -1.905 174.077 176.000 -0.031 0.000 0.954 27 Q CA -1.029 54.774 55.803 -0.001 0.000 0.757 27 Q CB 0.197 28.942 28.738 0.011 0.000 1.482 27 Q HN 0.001 nan 8.270 nan 0.000 0.437 28 D N 0.873 121.234 120.400 -0.065 0.000 2.581 28 D HA 0.060 4.700 4.640 -0.000 0.000 0.238 28 D C 0.356 176.434 176.300 -0.369 0.000 1.145 28 D CA 0.532 54.438 54.000 -0.156 0.000 0.866 28 D CB 0.996 41.715 40.800 -0.136 0.000 1.151 28 D HN 0.522 nan 8.370 nan 0.000 0.500 29 V N 1.603 121.274 119.914 -0.405 0.000 2.991 29 V HA 0.226 4.346 4.120 -0.000 0.000 0.355 29 V C 1.233 176.926 176.094 -0.668 0.000 1.384 29 V CA 0.555 62.412 62.300 -0.737 0.000 1.171 29 V CB -0.588 31.060 31.823 -0.292 0.000 1.190 29 V HN 0.720 nan 8.190 nan 0.000 0.540 30 S N 2.596 117.970 115.700 -0.543 0.000 4.154 30 S HA -0.445 4.025 4.470 -0.000 0.000 0.538 30 S C 1.431 176.063 174.600 0.054 0.000 1.296 30 S CA 3.723 61.820 58.200 -0.172 0.000 3.684 30 S CB -1.919 61.221 63.200 -0.099 0.000 1.955 30 S HN 2.216 nan 8.310 nan 0.000 0.461 31 T N -1.472 113.109 114.554 0.046 0.000 3.200 31 T HA 0.737 5.087 4.350 -0.000 0.000 0.284 31 T C 0.291 174.941 174.700 -0.084 0.000 1.009 31 T CA 0.580 62.747 62.100 0.112 0.000 0.907 31 T CB 0.348 69.323 68.868 0.179 0.000 1.120 31 T HN 1.439 nan 8.240 nan 0.000 0.534 32 A N 1.494 124.137 122.820 -0.296 0.000 3.048 32 A HA 0.618 4.938 4.320 -0.000 0.000 0.264 32 A C 0.002 176.866 177.584 -1.200 0.000 1.796 32 A CA -0.301 51.199 52.037 -0.895 0.000 1.445 32 A CB -0.750 17.804 19.000 -0.744 0.000 1.074 32 A HN 0.458 nan 8.150 nan 0.000 0.621 33 V N 0.530 120.058 119.914 -0.642 0.000 2.656 33 V HA 0.754 4.874 4.120 -0.000 0.000 0.307 33 V C 0.181 176.304 176.094 0.049 0.000 1.051 33 V CA -0.203 61.827 62.300 -0.450 0.000 0.893 33 V CB 1.786 33.091 31.823 -0.863 0.000 0.999 33 V HN 0.825 nan 8.190 nan 0.000 0.426 34 A N 3.723 126.586 122.820 0.071 0.000 2.413 34 A HA 0.927 5.247 4.320 -0.000 0.000 0.307 34 A C -1.885 175.612 177.584 -0.145 0.000 1.087 34 A CA -0.547 51.529 52.037 0.065 0.000 0.750 34 A CB 1.262 20.297 19.000 0.058 0.000 1.296 34 A HN 0.786 nan 8.150 nan 0.000 0.423 35 W N 0.056 121.278 121.300 -0.130 0.000 2.736 35 W HA 0.679 5.340 4.660 0.001 0.000 0.335 35 W C -1.196 175.180 176.519 -0.237 0.000 1.059 35 W CA 0.037 57.380 57.345 -0.004 0.000 1.226 35 W CB 1.631 31.147 29.460 0.093 0.000 1.416 35 W HN 0.617 nan 8.180 nan 0.000 0.505 36 Y N 1.057 121.626 120.300 0.449 0.000 2.499 36 Y HA 0.399 4.949 4.550 -0.000 0.000 0.347 36 Y C -0.133 175.904 175.900 0.229 0.000 0.987 36 Y CA -1.331 56.931 58.100 0.271 0.000 1.044 36 Y CB 2.288 40.885 38.460 0.228 0.000 1.245 36 Y HN 0.290 nan 8.280 nan 0.000 0.461 37 Q N 2.667 122.569 119.800 0.170 0.000 2.333 37 Q HA 0.403 4.743 4.340 -0.000 0.000 0.267 37 Q C -1.577 174.369 176.000 -0.090 0.000 1.012 37 Q CA -0.845 54.858 55.803 -0.167 0.000 0.824 37 Q CB 1.993 30.568 28.738 -0.272 0.000 1.290 37 Q HN 0.798 nan 8.270 nan 0.000 0.449 38 Q N 3.557 123.269 119.800 -0.146 0.000 2.292 38 Q HA 0.369 4.709 4.340 -0.000 0.000 0.270 38 Q C -1.488 174.409 176.000 -0.172 0.000 1.024 38 Q CA -0.578 55.177 55.803 -0.081 0.000 0.768 38 Q CB 1.593 30.357 28.738 0.043 0.000 1.250 38 Q HN 0.523 nan 8.270 nan 0.000 0.447 39 K N 4.149 124.446 120.400 -0.172 0.000 2.118 39 K HA 0.276 4.596 4.320 -0.000 0.000 0.267 39 K C -1.902 174.623 176.600 -0.125 0.000 0.991 39 K CA -1.893 54.256 56.287 -0.230 0.000 0.916 39 K CB 1.068 33.442 32.500 -0.210 0.000 1.041 39 K HN 0.381 nan 8.250 nan 0.000 0.455 40 P HA -0.233 nan 4.420 nan 0.000 0.214 40 P C 0.854 178.148 177.300 -0.011 0.000 1.172 40 P CA 1.473 64.559 63.100 -0.022 0.000 0.925 40 P CB 0.085 31.805 31.700 0.033 0.000 0.793 41 G N -1.573 107.224 108.800 -0.005 0.000 3.383 41 G HA2 0.061 4.021 3.960 -0.000 0.000 0.251 41 G HA3 0.061 4.021 3.960 -0.000 0.000 0.251 41 G C 0.341 175.231 174.900 -0.016 0.000 1.203 41 G CA -0.035 45.063 45.100 -0.003 0.000 0.852 41 G HN 0.214 nan 8.290 nan 0.000 0.531 42 K N -0.395 119.987 120.400 -0.030 0.000 2.400 42 K HA 0.648 4.968 4.320 -0.000 0.000 0.246 42 K C -0.389 176.184 176.600 -0.045 0.000 0.995 42 K CA -0.873 55.394 56.287 -0.034 0.000 0.840 42 K CB 2.380 34.859 32.500 -0.035 0.000 1.293 42 K HN 0.053 nan 8.250 nan 0.000 0.445 43 A N 2.359 125.154 122.820 -0.042 0.000 2.462 43 A HA 0.307 4.627 4.320 -0.000 0.000 0.243 43 A C -2.233 175.323 177.584 -0.046 0.000 1.076 43 A CA -0.805 51.201 52.037 -0.052 0.000 0.773 43 A CB -0.589 18.387 19.000 -0.038 0.000 1.010 43 A HN 0.308 nan 8.150 nan 0.000 0.493 44 P HA 0.235 nan 4.420 nan 0.000 0.271 44 P C -0.655 176.673 177.300 0.046 0.000 1.233 44 P CA 0.084 63.175 63.100 -0.016 0.000 0.789 44 P CB 0.408 32.056 31.700 -0.087 0.000 0.951 45 K N 0.922 121.386 120.400 0.105 0.000 2.443 45 K HA 0.370 4.690 4.320 -0.000 0.000 0.252 45 K C -0.913 175.768 176.600 0.135 0.000 0.933 45 K CA -1.109 55.238 56.287 0.100 0.000 0.792 45 K CB 1.695 34.219 32.500 0.039 0.000 1.185 45 K HN 0.249 nan 8.250 nan 0.000 0.425 46 L N 4.186 125.443 121.223 0.057 0.000 2.499 46 L HA 0.028 4.368 4.340 -0.000 0.000 0.273 46 L C 0.145 176.954 176.870 -0.102 0.000 1.195 46 L CA 0.800 55.522 54.840 -0.198 0.000 0.882 46 L CB 0.133 41.927 42.059 -0.442 0.000 1.133 46 L HN 0.772 nan 8.230 nan 0.000 0.483 47 L N 5.045 126.199 121.223 -0.116 0.000 2.519 47 L HA 0.318 4.658 4.340 -0.000 0.000 0.194 47 L C -0.168 176.740 176.870 0.064 0.000 1.072 47 L CA -0.008 54.800 54.840 -0.054 0.000 0.845 47 L CB 0.194 42.177 42.059 -0.127 0.000 1.138 47 L HN 0.442 nan 8.230 nan 0.000 0.487 48 I N -0.509 120.112 120.570 0.086 0.000 2.686 48 I HA 0.306 4.476 4.170 -0.000 0.000 0.295 48 I C -1.109 175.117 176.117 0.181 0.000 1.114 48 I CA -0.755 60.633 61.300 0.145 0.000 1.038 48 I CB 1.661 39.796 38.000 0.225 0.000 1.238 48 I HN 0.020 nan 8.210 nan 0.000 0.420 49 Y N 1.498 121.910 120.300 0.187 0.000 2.576 49 Y HA 0.628 5.178 4.550 -0.000 0.000 0.346 49 Y C 0.754 176.837 175.900 0.306 0.000 1.018 49 Y CA -1.444 56.761 58.100 0.176 0.000 1.050 49 Y CB 1.483 39.963 38.460 0.034 0.000 1.280 49 Y HN 0.665 nan 8.280 nan 0.000 0.474 50 S N 0.885 116.858 115.700 0.456 0.000 3.641 50 S HA -0.140 4.330 4.470 -0.000 0.000 0.346 50 S C 0.947 175.741 174.600 0.323 0.000 1.074 50 S CA 1.387 59.796 58.200 0.349 0.000 1.026 50 S CB -1.708 61.622 63.200 0.216 0.000 0.908 50 S HN 2.675 nan 8.310 nan 0.000 0.479 51 A N -1.090 121.882 122.820 0.253 0.000 1.699 51 A HA -0.288 4.032 4.320 -0.000 0.000 0.227 51 A C 1.714 179.462 177.584 0.273 0.000 0.493 51 A CA 2.167 54.379 52.037 0.291 0.000 1.113 51 A CB -2.554 16.651 19.000 0.341 0.000 1.450 51 A HN 2.228 nan 8.150 nan 0.000 0.714 52 S N -1.611 114.212 115.700 0.205 0.000 2.666 52 S HA 0.618 5.088 4.470 -0.000 0.000 0.239 52 S C 0.057 174.550 174.600 -0.178 0.000 1.031 52 S CA 0.146 58.347 58.200 0.002 0.000 1.015 52 S CB -0.075 63.066 63.200 -0.099 0.000 0.981 52 S HN 0.705 nan 8.310 nan 0.000 0.547 53 F N 1.947 121.751 119.950 -0.244 0.000 2.410 53 F HA 0.566 5.093 4.527 0.000 0.000 0.349 53 F C 0.039 175.601 175.800 -0.398 0.000 1.117 53 F CA -1.156 56.588 58.000 -0.426 0.000 1.104 53 F CB 0.939 39.412 39.000 -0.879 0.000 1.122 53 F HN 0.055 nan 8.300 nan 0.000 0.483 54 L N 4.903 126.114 121.223 -0.020 0.000 2.319 54 L HA 0.181 4.521 4.340 -0.000 0.000 0.280 54 L C -0.557 176.454 176.870 0.236 0.000 1.099 54 L CA -0.311 54.580 54.840 0.084 0.000 0.828 54 L CB 0.008 42.110 42.059 0.073 0.000 1.150 54 L HN 0.454 nan 8.230 nan 0.000 0.442 55 Y N 3.451 123.858 120.300 0.179 0.000 2.346 55 Y HA 0.164 4.714 4.550 0.000 0.000 0.330 55 Y C 0.797 176.785 175.900 0.147 0.000 1.178 55 Y CA -0.110 58.153 58.100 0.270 0.000 1.331 55 Y CB 0.979 39.567 38.460 0.213 0.000 1.253 55 Y HN 0.689 nan 8.280 nan 0.000 0.529 56 S N 3.724 119.102 115.700 -0.537 0.000 2.575 56 S HA 0.320 4.790 4.470 -0.000 0.000 0.295 56 S C 1.035 175.421 174.600 -0.358 0.000 1.267 56 S CA 1.147 59.096 58.200 -0.418 0.000 1.074 56 S CB -0.839 62.089 63.200 -0.454 0.000 0.829 56 S HN 1.505 nan 8.310 nan 0.000 0.497 57 G N 3.198 111.919 108.800 -0.131 0.000 2.254 57 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.225 57 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.225 57 G C 0.104 175.014 174.900 0.016 0.000 1.003 57 G CA -0.084 44.987 45.100 -0.048 0.000 0.622 57 G HN 1.016 nan 8.290 nan 0.000 0.507 58 V N 3.748 123.682 119.914 0.033 0.000 2.521 58 V HA 0.406 4.526 4.120 -0.000 0.000 0.286 58 V C -1.097 175.069 176.094 0.122 0.000 1.034 58 V CA -0.867 61.467 62.300 0.057 0.000 1.045 58 V CB 1.005 32.849 31.823 0.035 0.000 0.974 58 V HN 0.249 nan 8.190 nan 0.000 0.480 59 P HA 0.087 nan 4.420 nan 0.000 0.269 59 P C 0.831 178.282 177.300 0.252 0.000 1.215 59 P CA -0.090 63.149 63.100 0.232 0.000 0.780 59 P CB 0.472 32.342 31.700 0.283 0.000 0.898 60 S N 2.056 117.835 115.700 0.131 0.000 2.453 60 S HA -0.162 4.308 4.470 -0.000 0.000 0.231 60 S C 1.511 176.139 174.600 0.047 0.000 1.005 60 S CA 0.402 58.652 58.200 0.084 0.000 0.949 60 S CB -0.706 62.516 63.200 0.037 0.000 0.774 60 S HN 0.558 nan 8.310 nan 0.000 0.510 61 R N 0.114 120.613 120.500 -0.002 0.000 2.241 61 R HA 0.083 4.423 4.340 -0.000 0.000 0.224 61 R C -0.323 175.821 176.300 -0.259 0.000 1.101 61 R CA 0.416 56.426 56.100 -0.150 0.000 0.995 61 R CB -0.717 29.442 30.300 -0.235 0.000 0.870 61 R HN 0.403 nan 8.270 nan 0.000 0.463 62 F N 1.782 121.714 119.950 -0.031 0.000 2.384 62 F HA 0.295 4.822 4.527 0.000 0.000 0.338 62 F C 0.737 176.493 175.800 -0.074 0.000 1.103 62 F CA -0.030 57.935 58.000 -0.058 0.000 1.157 62 F CB 1.503 40.494 39.000 -0.014 0.000 1.167 62 F HN 0.127 nan 8.300 nan 0.000 0.529 63 S N 0.736 116.472 115.700 0.061 0.000 2.588 63 S HA 0.907 5.377 4.470 -0.000 0.000 0.269 63 S C -0.873 173.683 174.600 -0.073 0.000 1.157 63 S CA -0.677 57.517 58.200 -0.009 0.000 0.824 63 S CB 1.635 64.810 63.200 -0.042 0.000 1.126 63 S HN 1.039 nan 8.310 nan 0.000 0.464 64 G N 0.012 108.782 108.800 -0.050 0.000 2.659 64 G HA2 0.797 4.757 3.960 -0.000 0.000 0.296 64 G HA3 0.797 4.757 3.960 -0.000 0.000 0.296 64 G C -0.877 174.047 174.900 0.040 0.000 1.369 64 G CA -0.245 44.839 45.100 -0.027 0.000 0.937 64 G HN 1.772 nan 8.290 nan 0.000 0.485 65 S N -1.243 114.521 115.700 0.107 0.000 2.643 65 S HA 0.953 5.423 4.470 -0.000 0.000 0.270 65 S C -0.131 174.576 174.600 0.178 0.000 1.166 65 S CA -0.055 58.209 58.200 0.107 0.000 0.815 65 S CB 1.521 64.734 63.200 0.022 0.000 1.139 65 S HN 2.721 nan 8.310 nan 0.000 0.472 66 G N -0.188 108.660 108.800 0.080 0.000 2.576 66 G HA2 0.459 4.419 3.960 -0.000 0.000 0.686 66 G HA3 0.459 4.419 3.960 -0.000 0.000 0.686 66 G C -0.610 174.216 174.900 -0.122 0.000 1.242 66 G CA 0.022 45.062 45.100 -0.101 0.000 0.819 66 G HN 2.300 nan 8.290 nan 0.000 0.655 67 S N 0.120 115.607 115.700 -0.355 0.000 2.547 67 S HA 1.020 5.490 4.470 -0.000 0.000 0.270 67 S C 0.864 175.269 174.600 -0.325 0.000 1.150 67 S CA 0.826 58.904 58.200 -0.203 0.000 0.850 67 S CB 1.552 64.750 63.200 -0.003 0.000 1.118 67 S HN 3.146 nan 8.310 nan 0.000 0.461 68 G N 1.844 110.545 108.800 -0.164 0.000 3.298 68 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.260 68 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.260 68 G C 0.703 175.523 174.900 -0.133 0.000 1.681 68 G CA 0.999 46.006 45.100 -0.154 0.000 1.094 68 G HN 2.199 nan 8.290 nan 0.000 0.575 69 T N -2.173 112.230 114.554 -0.251 0.000 3.058 69 T HA 0.477 4.827 4.350 -0.000 0.000 0.278 69 T C -0.139 174.445 174.700 -0.192 0.000 0.974 69 T CA 1.188 63.228 62.100 -0.099 0.000 0.893 69 T CB 1.015 69.853 68.868 -0.050 0.000 1.138 69 T HN 0.703 nan 8.240 nan 0.000 0.529 70 D N 0.427 120.482 120.400 -0.576 0.000 2.549 70 D HA 0.549 5.189 4.640 -0.000 0.000 0.251 70 D C -1.613 174.292 176.300 -0.658 0.000 1.153 70 D CA -0.800 52.975 54.000 -0.375 0.000 0.861 70 D CB 0.924 41.600 40.800 -0.207 0.000 1.207 70 D HN 0.154 nan 8.370 nan 0.000 0.543 71 F N 1.188 121.209 119.950 0.118 0.000 2.556 71 F HA 0.486 5.013 4.527 -0.001 0.000 0.314 71 F C 0.405 176.383 175.800 0.296 0.000 1.106 71 F CA -0.680 57.446 58.000 0.210 0.000 0.911 71 F CB 2.597 41.754 39.000 0.260 0.000 1.190 71 F HN -0.017 nan 8.300 nan 0.000 0.448 72 T N 3.994 118.766 114.554 0.363 0.000 2.841 72 T HA 0.520 4.870 4.350 -0.000 0.000 0.283 72 T C -1.063 173.571 174.700 -0.111 0.000 1.000 72 T CA -0.589 61.593 62.100 0.138 0.000 0.977 72 T CB 1.618 70.502 68.868 0.027 0.000 0.979 72 T HN 0.479 nan 8.240 nan 0.000 0.446 73 L N 2.738 123.655 121.223 -0.510 0.000 2.296 73 L HA 0.615 4.955 4.340 -0.000 0.000 0.286 73 L C -0.690 175.912 176.870 -0.446 0.000 1.023 73 L CA -0.377 53.974 54.840 -0.815 0.000 0.812 73 L CB 1.436 42.538 42.059 -1.595 0.000 1.223 73 L HN 0.657 nan 8.230 nan 0.000 0.421 74 T N 5.757 120.125 114.554 -0.309 0.000 2.812 74 T HA 0.523 4.873 4.350 -0.000 0.000 0.282 74 T C -0.231 174.324 174.700 -0.242 0.000 0.990 74 T CA -0.292 61.670 62.100 -0.231 0.000 0.960 74 T CB 1.305 70.079 68.868 -0.158 0.000 0.948 74 T HN 0.340 nan 8.240 nan 0.000 0.438 75 I N 3.015 123.408 120.570 -0.295 0.000 2.312 75 I HA 0.216 4.386 4.170 -0.000 0.000 0.290 75 I C 1.528 177.488 176.117 -0.262 0.000 1.008 75 I CA -0.569 60.497 61.300 -0.391 0.000 1.226 75 I CB 1.700 39.416 38.000 -0.473 0.000 1.371 75 I HN 0.738 nan 8.210 nan 0.000 0.468 76 S N 2.842 118.403 115.700 -0.232 0.000 2.461 76 S HA -0.005 4.465 4.470 -0.000 0.000 0.228 76 S C 0.800 175.319 174.600 -0.134 0.000 1.005 76 S CA 0.041 58.149 58.200 -0.152 0.000 0.942 76 S CB 0.156 63.284 63.200 -0.120 0.000 0.776 76 S HN 0.612 nan 8.310 nan 0.000 0.514 77 S N 0.427 116.029 115.700 -0.163 0.000 2.536 77 S HA 0.456 4.926 4.470 -0.000 0.000 0.246 77 S C -1.115 173.402 174.600 -0.139 0.000 1.077 77 S CA -0.768 57.358 58.200 -0.123 0.000 1.091 77 S CB 0.523 63.668 63.200 -0.091 0.000 1.148 77 S HN 0.347 nan 8.310 nan 0.000 0.447 78 L N 4.852 126.007 121.223 -0.114 0.000 2.455 78 L HA 0.425 4.765 4.340 -0.000 0.000 0.272 78 L C -0.001 176.842 176.870 -0.045 0.000 1.174 78 L CA 1.037 55.822 54.840 -0.090 0.000 0.869 78 L CB 0.642 42.671 42.059 -0.050 0.000 1.130 78 L HN 0.622 nan 8.230 nan 0.000 0.474 79 Q N 6.319 126.108 119.800 -0.018 0.000 2.301 79 Q HA 0.405 4.745 4.340 -0.000 0.000 0.267 79 Q C -1.790 174.253 176.000 0.072 0.000 1.035 79 Q CA -1.965 53.851 55.803 0.021 0.000 0.856 79 Q CB 1.123 29.878 28.738 0.028 0.000 1.337 79 Q HN 0.367 nan 8.270 nan 0.000 0.450 80 P HA -0.242 nan 4.420 nan 0.000 0.216 80 P C 0.850 178.268 177.300 0.197 0.000 1.157 80 P CA 1.656 64.811 63.100 0.092 0.000 0.880 80 P CB 0.200 31.928 31.700 0.047 0.000 0.791 81 E N -0.285 120.022 120.200 0.178 0.000 2.515 81 E HA -0.153 4.197 4.350 -0.000 0.000 0.201 81 E C 0.348 177.083 176.600 0.226 0.000 1.071 81 E CA 0.854 57.380 56.400 0.209 0.000 0.880 81 E CB -0.904 28.884 29.700 0.147 0.000 0.828 81 E HN 0.274 nan 8.360 nan 0.000 0.540 82 D N 0.820 121.373 120.400 0.255 0.000 2.339 82 D HA 0.042 4.682 4.640 -0.000 0.000 0.217 82 D C 0.265 176.774 176.300 0.349 0.000 1.050 82 D CA -0.149 54.046 54.000 0.324 0.000 0.856 82 D CB -0.431 40.527 40.800 0.263 0.000 0.922 82 D HN 0.315 nan 8.370 nan 0.000 0.518 83 F N 1.526 121.574 119.950 0.162 0.000 2.467 83 F HA 0.486 5.013 4.527 0.000 0.000 0.362 83 F C -0.070 175.797 175.800 0.111 0.000 1.090 83 F CA -0.675 57.412 58.000 0.146 0.000 1.202 83 F CB 0.632 39.682 39.000 0.083 0.000 1.113 83 F HN -0.053 nan 8.300 nan 0.000 0.541 84 A N 3.109 125.782 122.820 -0.246 0.000 2.441 84 A HA 0.509 4.829 4.320 -0.000 0.000 0.295 84 A C -0.870 176.599 177.584 -0.191 0.000 0.992 84 A CA -0.847 50.927 52.037 -0.439 0.000 0.603 84 A CB 0.142 18.832 19.000 -0.515 0.000 1.385 84 A HN 0.781 nan 8.150 nan 0.000 0.470 85 T N 0.750 115.166 114.554 -0.231 0.000 2.909 85 T HA 0.633 4.983 4.350 -0.000 0.000 0.286 85 T C -1.264 173.272 174.700 -0.272 0.000 1.002 85 T CA 0.447 62.459 62.100 -0.147 0.000 1.074 85 T CB 0.339 69.127 68.868 -0.133 0.000 0.984 85 T HN 0.385 nan 8.240 nan 0.000 0.495 86 Y N 1.118 121.377 120.300 -0.068 0.000 2.361 86 Y HA 0.477 5.027 4.550 -0.000 0.000 0.337 86 Y C -0.833 175.118 175.900 0.085 0.000 0.965 86 Y CA -0.992 57.193 58.100 0.141 0.000 1.091 86 Y CB 1.341 39.938 38.460 0.228 0.000 1.182 86 Y HN 0.589 nan 8.280 nan 0.000 0.450 87 Y N 2.212 122.807 120.300 0.492 0.000 2.364 87 Y HA 0.494 5.044 4.550 -0.000 0.000 0.340 87 Y C 0.217 176.284 175.900 0.278 0.000 0.975 87 Y CA -1.335 56.978 58.100 0.356 0.000 1.089 87 Y CB 1.247 39.868 38.460 0.270 0.000 1.192 87 Y HN 0.733 nan 8.280 nan 0.000 0.454 88 c N 2.344 120.919 118.600 -0.042 0.000 2.398 88 c HA 0.732 5.302 4.570 -0.000 0.000 0.364 88 c C -0.382 173.599 174.090 -0.182 0.000 1.219 88 c CA -0.640 55.296 56.329 -0.654 0.000 2.312 88 c CB 0.906 42.633 42.510 -1.307 0.000 2.428 88 c HN 0.900 nan 8.230 nan 0.000 0.564 89 Q N 1.738 121.381 119.800 -0.262 0.000 2.347 89 Q HA 0.347 4.687 4.340 -0.000 0.000 0.271 89 Q C -1.312 174.515 176.000 -0.288 0.000 1.064 89 Q CA -0.183 55.432 55.803 -0.313 0.000 0.800 89 Q CB 1.872 30.467 28.738 -0.238 0.000 1.304 89 Q HN 0.931 nan 8.270 nan 0.000 0.438 90 Q N 4.265 123.882 119.800 -0.304 0.000 2.271 90 Q HA 0.224 4.564 4.340 -0.000 0.000 0.258 90 Q C -1.245 174.679 176.000 -0.128 0.000 0.936 90 Q CA -0.300 55.331 55.803 -0.286 0.000 0.909 90 Q CB 0.642 29.236 28.738 -0.240 0.000 1.253 90 Q HN 0.743 nan 8.270 nan 0.000 0.440 91 F N 2.372 122.254 119.950 -0.113 0.000 2.814 91 F HA 0.287 4.814 4.527 -0.000 0.000 0.326 91 F C 0.268 176.073 175.800 0.008 0.000 1.159 91 F CA -0.858 57.099 58.000 -0.072 0.000 1.234 91 F CB -0.249 38.702 39.000 -0.082 0.000 1.016 91 F HN 0.496 nan 8.300 nan 0.000 0.510 92 Y N 1.628 121.769 120.300 -0.265 0.000 2.243 92 Y HA 0.201 4.751 4.550 0.000 0.000 0.293 92 Y C 0.562 176.423 175.900 -0.065 0.000 1.124 92 Y CA 1.196 59.191 58.100 -0.175 0.000 1.159 92 Y CB 0.061 38.410 38.460 -0.185 0.000 1.008 92 Y HN 0.035 nan 8.280 nan 0.000 0.527 93 T N 0.037 114.605 114.554 0.024 0.000 2.758 93 T HA 0.113 4.463 4.350 -0.000 0.000 0.285 93 T C 1.181 175.873 174.700 -0.014 0.000 0.981 93 T CA 0.277 62.364 62.100 -0.022 0.000 0.965 93 T CB 1.427 70.317 68.868 0.038 0.000 0.927 93 T HN 0.314 nan 8.240 nan 0.000 0.448 94 T N 3.488 118.023 114.554 -0.031 0.000 2.737 94 T HA -0.054 4.296 4.350 -0.000 0.000 0.269 94 T C -1.308 173.389 174.700 -0.004 0.000 1.040 94 T CA 0.578 62.669 62.100 -0.015 0.000 1.142 94 T CB -1.164 67.688 68.868 -0.026 0.000 0.861 94 T HN 0.360 nan 8.240 nan 0.000 0.456 95 P HA 0.386 nan 4.420 nan 0.000 0.274 95 P C -0.708 176.586 177.300 -0.011 0.000 1.291 95 P CA -0.080 63.018 63.100 -0.003 0.000 0.815 95 P CB 0.773 32.473 31.700 -0.000 0.000 0.897 96 S N 2.377 118.063 115.700 -0.023 0.000 2.549 96 S HA 0.388 4.858 4.470 -0.000 0.000 0.279 96 S C 0.345 174.865 174.600 -0.133 0.000 1.321 96 S CA -0.151 57.996 58.200 -0.089 0.000 1.054 96 S CB -0.099 63.025 63.200 -0.125 0.000 0.899 96 S HN 0.567 nan 8.310 nan 0.000 0.497 97 T N 1.961 116.390 114.554 -0.207 0.000 2.908 97 T HA 0.742 5.092 4.350 -0.000 0.000 0.290 97 T C -0.770 173.728 174.700 -0.337 0.000 1.034 97 T CA -0.662 61.352 62.100 -0.143 0.000 1.010 97 T CB 0.807 69.651 68.868 -0.040 0.000 1.068 97 T HN 0.326 nan 8.240 nan 0.000 0.481 98 F N 0.070 120.004 119.950 -0.027 0.000 2.556 98 F HA 0.694 5.221 4.527 0.000 0.000 0.327 98 F C 1.213 177.031 175.800 0.032 0.000 1.059 98 F CA -0.718 57.273 58.000 -0.015 0.000 0.953 98 F CB 1.709 40.668 39.000 -0.068 0.000 1.227 98 F HN 0.993 nan 8.300 nan 0.000 0.478 99 G N 0.407 109.361 108.800 0.256 0.000 2.651 99 G HA2 0.232 4.192 3.960 -0.000 0.000 0.260 99 G HA3 0.232 4.192 3.960 -0.000 0.000 0.260 99 G C 0.483 175.572 174.900 0.316 0.000 1.216 99 G CA -0.447 44.778 45.100 0.209 0.000 0.913 99 G HN 0.666 nan 8.290 nan 0.000 0.535 100 Q N -0.219 119.706 119.800 0.208 0.000 2.378 100 Q HA 0.220 4.560 4.340 -0.000 0.000 0.205 100 Q C 0.847 176.937 176.000 0.149 0.000 0.954 100 Q CA 1.067 56.992 55.803 0.202 0.000 0.901 100 Q CB -0.196 28.615 28.738 0.121 0.000 0.981 100 Q HN 1.806 nan 8.270 nan 0.000 0.483 101 G N -0.020 108.762 108.800 -0.030 0.000 2.674 101 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.686 101 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.686 101 G C -1.032 173.792 174.900 -0.128 0.000 1.195 101 G CA -0.349 44.487 45.100 -0.439 0.000 0.776 101 G HN 0.147 nan 8.290 nan 0.000 0.654 102 T N 1.803 116.316 114.554 -0.069 0.000 2.847 102 T HA 0.503 4.853 4.350 -0.000 0.000 0.291 102 T C 0.090 174.856 174.700 0.110 0.000 0.998 102 T CA -0.599 61.543 62.100 0.071 0.000 0.967 102 T CB 1.587 70.546 68.868 0.152 0.000 0.954 102 T HN 0.651 nan 8.240 nan 0.000 0.441 103 K N 3.011 123.470 120.400 0.099 0.000 2.276 103 K HA 0.482 4.802 4.320 -0.000 0.000 0.285 103 K C -0.637 176.078 176.600 0.192 0.000 1.062 103 K CA -0.494 55.875 56.287 0.137 0.000 0.918 103 K CB 0.602 33.173 32.500 0.119 0.000 1.055 103 K HN 0.330 nan 8.250 nan 0.000 0.477 104 V N 6.503 126.576 119.914 0.264 0.000 2.320 104 V HA 0.104 4.224 4.120 -0.000 0.000 0.265 104 V C 0.090 176.368 176.094 0.307 0.000 1.048 104 V CA -0.511 61.945 62.300 0.259 0.000 0.865 104 V CB 0.552 32.553 31.823 0.297 0.000 1.043 104 V HN 0.790 nan 8.190 nan 0.000 0.474 105 E N 5.218 125.575 120.200 0.263 0.000 2.227 105 E HA 0.571 4.921 4.350 -0.000 0.000 0.268 105 E C -1.017 175.699 176.600 0.193 0.000 0.990 105 E CA -1.001 55.568 56.400 0.281 0.000 0.856 105 E CB 2.277 32.155 29.700 0.297 0.000 1.159 105 E HN 0.261 nan 8.360 nan 0.000 0.401 106 I N 1.364 121.996 120.570 0.102 0.000 2.440 106 I HA 0.208 4.378 4.170 -0.000 0.000 0.294 106 I C 0.288 176.404 176.117 -0.002 0.000 0.995 106 I CA -0.787 60.523 61.300 0.015 0.000 1.306 106 I CB 0.860 38.795 38.000 -0.107 0.000 1.407 106 I HN 0.517 nan 8.210 nan 0.000 0.501 107 K N 5.969 126.357 120.400 -0.021 0.000 2.172 107 K HA 0.551 4.871 4.320 -0.000 0.000 0.276 107 K C -0.520 175.951 176.600 -0.215 0.000 1.013 107 K CA -0.333 55.930 56.287 -0.040 0.000 0.913 107 K CB 0.920 33.433 32.500 0.022 0.000 1.055 107 K HN 0.706 nan 8.250 nan 0.000 0.461 108 R N 0.082 120.324 120.500 -0.429 0.000 2.752 108 R HA 0.393 4.733 4.340 -0.000 0.000 0.271 108 R C -0.969 175.142 176.300 -0.315 0.000 1.026 108 R CA -1.013 54.837 56.100 -0.417 0.000 0.901 108 R CB 0.385 30.369 30.300 -0.525 0.000 1.243 108 R HN 0.441 nan 8.270 nan 0.000 0.463 109 T N 0.108 114.566 114.554 -0.160 0.000 2.932 109 T HA 0.153 4.503 4.350 -0.000 0.000 0.312 109 T C 0.103 174.842 174.700 0.064 0.000 1.071 109 T CA -0.404 61.681 62.100 -0.026 0.000 1.128 109 T CB 0.434 69.294 68.868 -0.014 0.000 0.984 109 T HN 0.359 nan 8.240 nan 0.000 0.549 110 V N 4.580 124.593 119.914 0.165 0.000 2.493 110 V HA 0.411 4.531 4.120 -0.000 0.000 0.292 110 V C 0.860 177.083 176.094 0.215 0.000 1.016 110 V CA 0.309 62.764 62.300 0.259 0.000 1.097 110 V CB -0.212 31.713 31.823 0.171 0.000 0.947 110 V HN 1.083 nan 8.190 nan 0.000 0.479 111 A N 5.373 128.374 122.820 0.301 0.000 2.324 111 A HA 0.879 5.199 4.320 -0.000 0.000 0.330 111 A C 0.138 177.917 177.584 0.325 0.000 1.165 111 A CA -0.267 51.919 52.037 0.248 0.000 0.813 111 A CB 1.315 20.442 19.000 0.213 0.000 1.197 111 A HN 1.194 nan 8.150 nan 0.000 0.484 112 A N 3.136 126.088 122.820 0.221 0.000 2.327 112 A HA 0.728 5.048 4.320 -0.000 0.000 0.283 112 A C -2.455 175.197 177.584 0.113 0.000 1.127 112 A CA -1.575 50.581 52.037 0.199 0.000 0.810 112 A CB -0.071 18.995 19.000 0.110 0.000 1.066 112 A HN 0.611 nan 8.150 nan 0.000 0.492 113 P HA 0.212 nan 4.420 nan 0.000 0.281 113 P C -0.537 176.663 177.300 -0.166 0.000 1.252 113 P CA -0.118 62.905 63.100 -0.129 0.000 0.778 113 P CB 1.046 32.420 31.700 -0.544 0.000 0.895 114 S N 1.818 117.426 115.700 -0.152 0.000 2.481 114 S HA 0.238 4.708 4.470 -0.000 0.000 0.276 114 S C 0.437 174.622 174.600 -0.691 0.000 1.247 114 S CA -0.518 57.465 58.200 -0.363 0.000 1.053 114 S CB 0.177 63.238 63.200 -0.231 0.000 0.925 114 S HN 0.222 nan 8.310 nan 0.000 0.491 115 V N 4.792 124.255 119.914 -0.751 0.000 2.472 115 V HA 0.604 4.724 4.120 -0.000 0.000 0.290 115 V C -0.637 174.926 176.094 -0.884 0.000 1.037 115 V CA -0.523 61.382 62.300 -0.659 0.000 0.908 115 V CB 0.529 32.128 31.823 -0.372 0.000 0.985 115 V HN 0.727 nan 8.190 nan 0.000 0.454 116 F N 3.963 123.838 119.950 -0.126 0.000 2.599 116 F HA 0.729 5.256 4.527 -0.000 0.000 0.311 116 F C -0.311 175.299 175.800 -0.317 0.000 1.076 116 F CA -0.847 57.004 58.000 -0.250 0.000 0.937 116 F CB 1.954 40.776 39.000 -0.295 0.000 1.282 116 F HN 0.313 nan 8.300 nan 0.000 0.460 117 I N 1.597 122.004 120.570 -0.272 0.000 2.686 117 I HA 0.595 4.765 4.170 -0.000 0.000 0.295 117 I C -1.930 173.910 176.117 -0.461 0.000 1.114 117 I CA -0.679 60.516 61.300 -0.175 0.000 1.038 117 I CB 1.747 39.828 38.000 0.135 0.000 1.238 117 I HN 0.458 nan 8.210 nan 0.000 0.420 118 F N 7.061 127.067 119.950 0.092 0.000 2.507 118 F HA 0.562 5.089 4.527 -0.000 0.000 0.328 118 F C -2.304 173.341 175.800 -0.258 0.000 1.136 118 F CA -2.265 55.686 58.000 -0.082 0.000 0.930 118 F CB 1.245 40.223 39.000 -0.036 0.000 1.166 118 F HN 0.211 nan 8.300 nan 0.000 0.436 119 P HA 0.160 nan 4.420 nan 0.000 0.272 119 P C -2.495 174.641 177.300 -0.273 0.000 1.230 119 P CA -1.106 61.589 63.100 -0.674 0.000 0.788 119 P CB -0.102 31.099 31.700 -0.833 0.000 0.949 120 P HA 0.031 nan 4.420 nan 0.000 0.271 120 P C -0.184 176.996 177.300 -0.200 0.000 1.216 120 P CA 0.031 62.955 63.100 -0.294 0.000 0.776 120 P CB 0.271 31.658 31.700 -0.521 0.000 0.881 121 S N 1.150 116.763 115.700 -0.146 0.000 2.593 121 S HA 0.082 4.552 4.470 -0.000 0.000 0.269 121 S C 0.767 175.324 174.600 -0.071 0.000 1.334 121 S CA -0.331 57.813 58.200 -0.093 0.000 1.015 121 S CB 0.288 63.438 63.200 -0.082 0.000 0.912 121 S HN 0.334 nan 8.310 nan 0.000 0.541 122 D N 0.616 120.994 120.400 -0.037 0.000 2.178 122 D HA -0.101 4.539 4.640 -0.000 0.000 0.202 122 D C 1.684 177.970 176.300 -0.023 0.000 0.974 122 D CA 1.341 55.332 54.000 -0.015 0.000 0.841 122 D CB -0.366 40.434 40.800 -0.001 0.000 0.953 122 D HN 0.858 nan 8.370 nan 0.000 0.478 123 E N 0.557 120.737 120.200 -0.033 0.000 2.077 123 E HA -0.230 4.120 4.350 -0.000 0.000 0.193 123 E C 1.970 178.546 176.600 -0.041 0.000 0.989 123 E CA 0.858 57.238 56.400 -0.033 0.000 0.800 123 E CB 0.056 29.734 29.700 -0.038 0.000 0.746 123 E HN 0.247 nan 8.360 nan 0.000 0.452 124 Q N -0.234 119.530 119.800 -0.060 0.000 2.167 124 Q HA -0.136 4.204 4.340 -0.000 0.000 0.202 124 Q C 1.943 177.903 176.000 -0.066 0.000 0.970 124 Q CA 0.640 56.399 55.803 -0.073 0.000 0.855 124 Q CB 0.166 28.839 28.738 -0.108 0.000 0.911 124 Q HN 0.243 nan 8.270 nan 0.000 0.438 125 L N 0.700 121.890 121.223 -0.056 0.000 2.376 125 L HA -0.093 4.247 4.340 -0.000 0.000 0.219 125 L C 1.844 178.713 176.870 -0.002 0.000 1.133 125 L CA 1.505 56.331 54.840 -0.024 0.000 0.816 125 L CB -0.265 41.801 42.059 0.012 0.000 0.933 125 L HN 0.079 nan 8.230 nan 0.000 0.449 126 K N -0.807 119.588 120.400 -0.008 0.000 2.167 126 K HA -0.037 4.283 4.320 -0.000 0.000 0.203 126 K C 2.155 178.750 176.600 -0.007 0.000 1.052 126 K CA 1.256 57.541 56.287 -0.003 0.000 0.956 126 K CB -0.089 32.408 32.500 -0.005 0.000 0.735 126 K HN 0.399 nan 8.250 nan 0.000 0.451 127 S N -0.091 115.598 115.700 -0.017 0.000 2.481 127 S HA -0.001 4.469 4.470 -0.000 0.000 0.231 127 S C 1.372 175.963 174.600 -0.015 0.000 0.996 127 S CA 0.716 58.905 58.200 -0.018 0.000 0.942 127 S CB -0.078 63.105 63.200 -0.028 0.000 0.768 127 S HN 0.419 nan 8.310 nan 0.000 0.520 128 G N -0.135 108.658 108.800 -0.012 0.000 2.164 128 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.212 128 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.212 128 G C -0.005 174.888 174.900 -0.013 0.000 1.031 128 G CA -0.004 45.094 45.100 -0.003 0.000 0.730 128 G HN 0.736 nan 8.290 nan 0.000 0.501 129 T N -0.701 113.832 114.554 -0.035 0.000 2.883 129 T HA 0.845 5.195 4.350 -0.000 0.000 0.301 129 T C -0.484 174.148 174.700 -0.113 0.000 1.158 129 T CA 0.227 62.292 62.100 -0.057 0.000 1.007 129 T CB 2.146 70.979 68.868 -0.059 0.000 1.186 129 T HN 1.645 nan 8.240 nan 0.000 0.499 130 A N 1.342 124.067 122.820 -0.159 0.000 2.375 130 A HA 0.751 5.071 4.320 -0.000 0.000 0.295 130 A C -0.614 176.798 177.584 -0.287 0.000 1.066 130 A CA -0.665 51.183 52.037 -0.316 0.000 0.722 130 A CB 1.221 19.924 19.000 -0.496 0.000 1.206 130 A HN 0.607 nan 8.150 nan 0.000 0.435 131 S N 1.135 116.666 115.700 -0.281 0.000 2.498 131 S HA 0.540 5.010 4.470 -0.000 0.000 0.317 131 S C -0.480 173.981 174.600 -0.232 0.000 1.090 131 S CA -0.480 57.585 58.200 -0.225 0.000 1.089 131 S CB 1.424 64.538 63.200 -0.143 0.000 0.997 131 S HN 0.624 nan 8.310 nan 0.000 0.470 132 V N 4.226 123.981 119.914 -0.264 0.000 2.347 132 V HA 0.412 4.532 4.120 -0.000 0.000 0.280 132 V C -0.104 176.013 176.094 0.038 0.000 1.021 132 V CA -0.641 61.566 62.300 -0.154 0.000 0.847 132 V CB 1.314 32.970 31.823 -0.278 0.000 0.990 132 V HN 0.670 nan 8.190 nan 0.000 0.444 133 V N 4.084 124.163 119.914 0.274 0.000 2.472 133 V HA 0.436 4.556 4.120 -0.000 0.000 0.290 133 V C 0.039 176.506 176.094 0.622 0.000 1.037 133 V CA -0.452 62.103 62.300 0.425 0.000 0.908 133 V CB 1.714 33.717 31.823 0.300 0.000 0.985 133 V HN 0.990 nan 8.190 nan 0.000 0.454 134 c N 6.336 125.272 118.600 0.560 0.000 2.455 134 c HA 0.826 5.396 4.570 -0.000 0.000 0.320 134 c C -0.755 173.485 174.090 0.250 0.000 1.226 134 c CA -0.565 55.942 56.329 0.297 0.000 1.569 134 c CB 0.766 43.243 42.510 -0.056 0.000 2.200 134 c HN 0.846 nan 8.230 nan 0.000 0.491 135 L N 6.237 127.602 121.223 0.238 0.000 2.356 135 L HA 0.791 5.131 4.340 -0.000 0.000 0.277 135 L C -1.432 175.518 176.870 0.133 0.000 0.996 135 L CA -0.216 54.797 54.840 0.288 0.000 0.822 135 L CB 1.509 43.890 42.059 0.538 0.000 1.256 135 L HN 0.576 nan 8.230 nan 0.000 0.413 136 L N 5.035 126.296 121.223 0.064 0.000 2.298 136 L HA 0.544 4.884 4.340 -0.000 0.000 0.284 136 L C -0.485 176.467 176.870 0.136 0.000 1.013 136 L CA -0.147 54.627 54.840 -0.109 0.000 0.824 136 L CB 1.197 42.991 42.059 -0.442 0.000 1.221 136 L HN 0.603 nan 8.230 nan 0.000 0.418 137 N N 3.228 122.027 118.700 0.165 0.000 2.392 137 N HA 0.395 5.135 4.740 -0.000 0.000 0.283 137 N C -0.770 174.932 175.510 0.321 0.000 1.003 137 N CA -0.264 52.974 53.050 0.312 0.000 0.892 137 N CB 0.845 39.581 38.487 0.416 0.000 1.193 137 N HN 0.401 nan 8.380 nan 0.000 0.487 138 N N 1.955 120.851 118.700 0.326 0.000 2.648 138 N HA -0.218 4.522 4.740 -0.000 0.000 0.265 138 N C -1.337 174.336 175.510 0.272 0.000 1.100 138 N CA 0.948 54.127 53.050 0.214 0.000 0.715 138 N CB -1.430 37.147 38.487 0.149 0.000 0.881 138 N HN 0.524 nan 8.380 nan 0.000 0.548 139 F N -1.304 118.705 119.950 0.099 0.000 2.640 139 F HA 0.848 5.375 4.527 -0.000 0.000 0.324 139 F C -0.804 175.167 175.800 0.285 0.000 1.077 139 F CA -1.264 56.792 58.000 0.094 0.000 0.965 139 F CB 1.564 40.472 39.000 -0.153 0.000 1.351 139 F HN 0.015 nan 8.300 nan 0.000 0.487 140 Y N 1.583 122.029 120.300 0.244 0.000 2.521 140 Y HA 0.491 5.041 4.550 -0.000 0.000 0.328 140 Y C -2.960 173.205 175.900 0.441 0.000 1.151 140 Y CA -1.971 56.273 58.100 0.240 0.000 1.054 140 Y CB 2.372 40.924 38.460 0.153 0.000 1.338 140 Y HN 0.527 nan 8.280 nan 0.000 0.453 141 P HA 0.181 nan 4.420 nan 0.000 0.286 141 P C 0.094 177.188 177.300 -0.344 0.000 1.293 141 P CA -0.046 62.539 63.100 -0.857 0.000 0.770 141 P CB 0.999 32.334 31.700 -0.608 0.000 1.206 142 R N -0.446 119.670 120.500 -0.640 0.000 2.152 142 R HA -0.075 4.265 4.340 -0.000 0.000 0.232 142 R C 0.329 176.565 176.300 -0.107 0.000 1.117 142 R CA 0.952 56.644 56.100 -0.680 0.000 0.981 142 R CB -0.130 29.620 30.300 -0.916 0.000 0.870 142 R HN 0.413 nan 8.270 nan 0.000 0.451 143 E N 1.009 121.185 120.200 -0.041 0.000 2.238 143 E HA 0.169 4.519 4.350 -0.000 0.000 0.264 143 E C -0.955 175.760 176.600 0.192 0.000 1.136 143 E CA 0.285 56.710 56.400 0.042 0.000 0.929 143 E CB 1.109 30.802 29.700 -0.011 0.000 1.010 143 E HN 0.339 nan 8.360 nan 0.000 0.440 144 A N 3.272 126.167 122.820 0.124 0.000 2.488 144 A HA 0.498 4.818 4.320 -0.000 0.000 0.298 144 A C -0.696 176.880 177.584 -0.013 0.000 1.044 144 A CA -0.880 51.201 52.037 0.072 0.000 0.693 144 A CB 1.454 20.377 19.000 -0.130 0.000 1.272 144 A HN 0.238 nan 8.150 nan 0.000 0.402 145 K N 1.128 121.509 120.400 -0.032 0.000 2.213 145 K HA 0.664 4.984 4.320 -0.000 0.000 0.270 145 K C -1.259 175.283 176.600 -0.098 0.000 1.002 145 K CA -0.192 56.066 56.287 -0.049 0.000 0.868 145 K CB 1.379 33.858 32.500 -0.035 0.000 1.093 145 K HN 0.492 nan 8.250 nan 0.000 0.454 146 V N 4.884 124.733 119.914 -0.107 0.000 2.531 146 V HA 0.426 4.546 4.120 -0.000 0.000 0.301 146 V C -0.664 175.327 176.094 -0.172 0.000 1.034 146 V CA -0.849 61.340 62.300 -0.185 0.000 0.865 146 V CB 1.616 33.308 31.823 -0.218 0.000 0.995 146 V HN 0.722 nan 8.190 nan 0.000 0.424 147 Q N 2.652 122.322 119.800 -0.216 0.000 2.365 147 Q HA 0.489 4.829 4.340 -0.000 0.000 0.269 147 Q C -1.548 174.317 176.000 -0.224 0.000 1.061 147 Q CA -0.542 55.182 55.803 -0.133 0.000 0.816 147 Q CB 2.920 31.623 28.738 -0.059 0.000 1.325 147 Q HN 0.714 nan 8.270 nan 0.000 0.446 148 W N 1.590 122.899 121.300 0.015 0.000 2.438 148 W HA 0.424 5.084 4.660 -0.000 0.000 0.324 148 W C -0.092 176.428 176.519 0.001 0.000 1.119 148 W CA -0.419 56.942 57.345 0.027 0.000 1.221 148 W CB 1.224 30.715 29.460 0.051 0.000 1.253 148 W HN 0.197 nan 8.180 nan 0.000 0.555 149 K N 2.670 123.236 120.400 0.276 0.000 2.668 149 K HA 0.370 4.690 4.320 -0.000 0.000 0.246 149 K C -1.620 174.994 176.600 0.023 0.000 0.976 149 K CA -0.856 55.492 56.287 0.102 0.000 0.902 149 K CB 2.347 34.866 32.500 0.032 0.000 1.172 149 K HN 0.245 nan 8.250 nan 0.000 0.452 150 V N 3.970 123.837 119.914 -0.078 0.000 2.328 150 V HA 0.165 4.285 4.120 -0.000 0.000 0.278 150 V C -0.573 175.396 176.094 -0.208 0.000 1.021 150 V CA 0.021 62.124 62.300 -0.329 0.000 0.838 150 V CB 0.630 32.167 31.823 -0.476 0.000 0.999 150 V HN 0.834 nan 8.190 nan 0.000 0.447 151 D N 5.003 125.271 120.400 -0.221 0.000 2.708 151 D HA -0.254 4.386 4.640 -0.000 0.000 0.236 151 D C 0.842 177.109 176.300 -0.057 0.000 1.146 151 D CA 1.597 55.536 54.000 -0.102 0.000 0.662 151 D CB -1.139 39.645 40.800 -0.027 0.000 1.059 151 D HN 1.082 nan 8.370 nan 0.000 0.428 152 N N -3.136 115.527 118.700 -0.062 0.000 2.924 152 N HA -0.283 4.457 4.740 -0.000 0.000 0.210 152 N C 0.358 175.859 175.510 -0.014 0.000 0.902 152 N CA 1.069 54.099 53.050 -0.032 0.000 1.061 152 N CB -1.134 37.336 38.487 -0.027 0.000 0.985 152 N HN 0.480 nan 8.380 nan 0.000 0.600 153 A N 0.902 123.715 122.820 -0.012 0.000 2.515 153 A HA 0.344 4.664 4.320 -0.000 0.000 0.263 153 A C 0.304 177.894 177.584 0.010 0.000 1.096 153 A CA 0.097 52.136 52.037 0.003 0.000 0.769 153 A CB 0.057 19.067 19.000 0.016 0.000 1.040 153 A HN 0.294 nan 8.150 nan 0.000 0.505 154 L N 3.367 124.603 121.223 0.022 0.000 2.477 154 L HA 0.126 4.466 4.340 -0.000 0.000 0.272 154 L C 0.413 177.315 176.870 0.052 0.000 1.157 154 L CA 0.631 55.496 54.840 0.042 0.000 0.889 154 L CB 0.436 42.514 42.059 0.031 0.000 1.158 154 L HN 0.702 nan 8.230 nan 0.000 0.473 155 Q N 2.929 122.783 119.800 0.090 0.000 2.260 155 Q HA 0.497 4.837 4.340 -0.000 0.000 0.238 155 Q C -0.534 175.519 176.000 0.088 0.000 0.948 155 Q CA -0.271 55.582 55.803 0.084 0.000 0.895 155 Q CB 1.653 30.458 28.738 0.112 0.000 1.218 155 Q HN 0.663 nan 8.270 nan 0.000 0.470 156 S N -1.495 114.243 115.700 0.063 0.000 2.535 156 S HA 0.512 4.982 4.470 -0.000 0.000 0.272 156 S C 0.018 174.645 174.600 0.044 0.000 1.149 156 S CA 0.318 58.554 58.200 0.059 0.000 0.888 156 S CB 1.043 64.270 63.200 0.045 0.000 1.110 156 S HN 0.902 nan 8.310 nan 0.000 0.463 157 G N 3.253 112.081 108.800 0.047 0.000 2.179 157 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.257 157 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.257 157 G C 0.048 174.962 174.900 0.024 0.000 1.010 157 G CA 0.823 45.944 45.100 0.035 0.000 0.736 157 G HN 1.297 nan 8.290 nan 0.000 0.513 158 N N -0.831 117.883 118.700 0.024 0.000 2.307 158 N HA 0.323 5.063 4.740 -0.000 0.000 0.248 158 N C 0.004 175.498 175.510 -0.026 0.000 1.322 158 N CA 0.540 53.585 53.050 -0.009 0.000 0.861 158 N CB 0.216 38.684 38.487 -0.032 0.000 1.303 158 N HN 0.955 nan 8.380 nan 0.000 0.498 159 S N -0.588 115.134 115.700 0.037 0.000 2.548 159 S HA 0.562 5.032 4.470 -0.000 0.000 0.276 159 S C -1.174 173.493 174.600 0.112 0.000 1.129 159 S CA -0.688 57.563 58.200 0.084 0.000 0.931 159 S CB 2.225 65.574 63.200 0.248 0.000 1.068 159 S HN 0.140 nan 8.310 nan 0.000 0.480 160 Q N 1.492 121.357 119.800 0.108 0.000 2.365 160 Q HA 0.504 4.844 4.340 -0.000 0.000 0.269 160 Q C -1.020 175.052 176.000 0.121 0.000 1.061 160 Q CA -0.713 55.148 55.803 0.096 0.000 0.816 160 Q CB 2.538 31.313 28.738 0.062 0.000 1.325 160 Q HN 0.734 nan 8.270 nan 0.000 0.446 161 E N 0.733 120.996 120.200 0.105 0.000 2.202 161 E HA 0.527 4.877 4.350 -0.000 0.000 0.272 161 E C -1.135 175.520 176.600 0.090 0.000 0.951 161 E CA -0.504 55.959 56.400 0.106 0.000 0.813 161 E CB 2.118 31.873 29.700 0.091 0.000 1.151 161 E HN 0.263 nan 8.360 nan 0.000 0.398 162 S N 1.537 117.296 115.700 0.099 0.000 2.614 162 S HA 0.441 4.911 4.470 -0.000 0.000 0.288 162 S C -1.182 173.485 174.600 0.111 0.000 1.137 162 S CA -0.616 57.639 58.200 0.092 0.000 0.992 162 S CB 1.098 64.348 63.200 0.083 0.000 1.026 162 S HN 0.238 nan 8.310 nan 0.000 0.486 163 V N 3.948 123.926 119.914 0.108 0.000 2.628 163 V HA 0.592 4.712 4.120 -0.000 0.000 0.306 163 V C 0.873 177.051 176.094 0.140 0.000 1.045 163 V CA -0.750 61.628 62.300 0.131 0.000 0.905 163 V CB 1.949 33.828 31.823 0.092 0.000 0.997 163 V HN 1.000 nan 8.190 nan 0.000 0.436 164 T N 0.963 115.616 114.554 0.165 0.000 2.754 164 T HA 0.369 4.719 4.350 -0.000 0.000 0.286 164 T C 0.125 174.942 174.700 0.195 0.000 0.997 164 T CA -0.569 61.618 62.100 0.146 0.000 0.982 164 T CB 0.864 69.799 68.868 0.111 0.000 1.027 164 T HN 0.606 nan 8.240 nan 0.000 0.529 165 E N 0.365 120.646 120.200 0.134 0.000 2.385 165 E HA 0.159 4.509 4.350 -0.000 0.000 0.254 165 E C 0.180 176.746 176.600 -0.055 0.000 1.228 165 E CA -0.443 56.035 56.400 0.130 0.000 0.956 165 E CB 0.402 30.182 29.700 0.134 0.000 1.116 165 E HN 0.643 nan 8.360 nan 0.000 0.507 166 Q N 1.189 120.860 119.800 -0.215 0.000 2.332 166 Q HA -0.006 4.334 4.340 -0.000 0.000 0.263 166 Q C -0.055 175.725 176.000 -0.366 0.000 0.979 166 Q CA 0.072 55.548 55.803 -0.546 0.000 0.885 166 Q CB 0.659 29.024 28.738 -0.623 0.000 1.218 166 Q HN 0.332 nan 8.270 nan 0.000 0.405 167 D N 0.577 120.775 120.400 -0.337 0.000 2.423 167 D HA -0.062 4.578 4.640 -0.000 0.000 0.238 167 D C 0.802 176.967 176.300 -0.224 0.000 1.142 167 D CA 0.298 54.172 54.000 -0.211 0.000 0.884 167 D CB 1.075 41.776 40.800 -0.167 0.000 1.199 167 D HN 0.657 nan 8.370 nan 0.000 0.438 168 S N 3.096 118.711 115.700 -0.141 0.000 2.414 168 S HA -0.102 4.368 4.470 -0.000 0.000 0.227 168 S C 1.506 176.041 174.600 -0.108 0.000 1.022 168 S CA 0.633 58.762 58.200 -0.118 0.000 0.958 168 S CB 0.141 63.312 63.200 -0.048 0.000 0.797 168 S HN 0.487 nan 8.310 nan 0.000 0.493 169 K N 1.663 122.007 120.400 -0.093 0.000 2.020 169 K HA 0.012 4.332 4.320 -0.000 0.000 0.206 169 K C 1.300 177.841 176.600 -0.098 0.000 1.038 169 K CA 1.403 57.645 56.287 -0.075 0.000 0.947 169 K CB -0.211 32.258 32.500 -0.052 0.000 0.744 169 K HN 0.578 nan 8.250 nan 0.000 0.442 170 D N -0.737 119.595 120.400 -0.113 0.000 2.479 170 D HA 0.075 4.715 4.640 -0.000 0.000 0.218 170 D C -0.416 175.774 176.300 -0.183 0.000 1.177 170 D CA -0.028 53.899 54.000 -0.123 0.000 0.830 170 D CB 0.604 41.354 40.800 -0.084 0.000 1.014 170 D HN -0.018 nan 8.370 nan 0.000 0.503 171 S N -0.948 114.610 115.700 -0.236 0.000 3.561 171 S HA -0.183 4.287 4.470 -0.000 0.000 0.318 171 S C 0.409 174.788 174.600 -0.367 0.000 1.181 171 S CA 1.104 59.103 58.200 -0.335 0.000 0.916 171 S CB -2.440 60.559 63.200 -0.336 0.000 0.966 171 S HN 0.672 nan 8.310 nan 0.000 0.550 172 T N -0.120 114.265 114.554 -0.282 0.000 2.902 172 T HA 0.648 4.998 4.350 -0.000 0.000 0.280 172 T C -0.283 174.206 174.700 -0.351 0.000 0.992 172 T CA -0.243 61.730 62.100 -0.212 0.000 1.015 172 T CB 0.416 69.240 68.868 -0.075 0.000 1.044 172 T HN 0.220 nan 8.240 nan 0.000 0.520 173 Y N 0.455 120.602 120.300 -0.256 0.000 2.534 173 Y HA 0.622 5.172 4.550 -0.000 0.000 0.329 173 Y C 0.731 176.453 175.900 -0.296 0.000 1.154 173 Y CA -0.620 57.255 58.100 -0.375 0.000 1.192 173 Y CB 2.067 40.099 38.460 -0.712 0.000 1.275 173 Y HN 0.542 nan 8.280 nan 0.000 0.491 174 S N 1.206 116.977 115.700 0.117 0.000 2.595 174 S HA 0.739 5.209 4.470 -0.000 0.000 0.281 174 S C -1.790 173.042 174.600 0.387 0.000 1.117 174 S CA -0.782 57.615 58.200 0.328 0.000 0.873 174 S CB 1.994 65.336 63.200 0.237 0.000 1.108 174 S HN 0.558 nan 8.310 nan 0.000 0.477 175 L N 1.860 123.347 121.223 0.440 0.000 2.434 175 L HA 0.815 5.155 4.340 -0.000 0.000 0.260 175 L C -1.180 175.808 176.870 0.197 0.000 0.983 175 L CA -0.265 54.752 54.840 0.296 0.000 0.820 175 L CB 2.068 44.313 42.059 0.310 0.000 1.361 175 L HN 0.788 nan 8.230 nan 0.000 0.410 176 S N 1.693 117.492 115.700 0.165 0.000 2.532 176 S HA 0.708 5.178 4.470 -0.000 0.000 0.299 176 S C -0.846 173.853 174.600 0.165 0.000 1.105 176 S CA -0.618 57.682 58.200 0.167 0.000 1.018 176 S CB 1.769 65.062 63.200 0.155 0.000 1.021 176 S HN 0.628 nan 8.310 nan 0.000 0.483 177 S N 1.774 117.599 115.700 0.210 0.000 2.519 177 S HA 0.705 5.175 4.470 -0.000 0.000 0.309 177 S C -0.976 173.900 174.600 0.461 0.000 1.100 177 S CA -0.421 57.955 58.200 0.293 0.000 1.059 177 S CB 1.037 64.376 63.200 0.231 0.000 1.008 177 S HN 0.805 nan 8.310 nan 0.000 0.478 178 T N 5.215 119.974 114.554 0.341 0.000 2.815 178 T HA 0.366 4.716 4.350 -0.000 0.000 0.289 178 T C -0.778 173.921 174.700 -0.003 0.000 1.000 178 T CA -0.411 61.801 62.100 0.187 0.000 0.958 178 T CB 0.930 69.852 68.868 0.089 0.000 0.944 178 T HN 0.494 nan 8.240 nan 0.000 0.442 179 L N 4.364 125.365 121.223 -0.370 0.000 2.295 179 L HA 0.373 4.713 4.340 -0.000 0.000 0.288 179 L C 0.161 176.815 176.870 -0.360 0.000 1.079 179 L CA 0.311 54.765 54.840 -0.643 0.000 0.830 179 L CB 0.287 41.475 42.059 -1.452 0.000 1.200 179 L HN 0.571 nan 8.230 nan 0.000 0.438 180 T N 6.861 121.289 114.554 -0.209 0.000 2.728 180 T HA 0.585 4.935 4.350 -0.000 0.000 0.296 180 T C -0.202 174.424 174.700 -0.123 0.000 0.940 180 T CA -0.128 61.887 62.100 -0.143 0.000 1.013 180 T CB 0.147 68.966 68.868 -0.082 0.000 0.912 180 T HN 0.396 nan 8.240 nan 0.000 0.484 181 L N 2.171 123.323 121.223 -0.117 0.000 2.376 181 L HA 0.547 4.887 4.340 -0.000 0.000 0.258 181 L C 0.637 177.486 176.870 -0.034 0.000 1.013 181 L CA -1.225 53.579 54.840 -0.060 0.000 0.822 181 L CB 2.299 44.338 42.059 -0.033 0.000 1.388 181 L HN 0.630 nan 8.230 nan 0.000 0.413 182 S N -0.224 115.481 115.700 0.008 0.000 2.596 182 S HA 0.131 4.601 4.470 -0.000 0.000 0.260 182 S C 0.763 175.400 174.600 0.063 0.000 1.336 182 S CA -0.410 57.804 58.200 0.024 0.000 0.993 182 S CB 1.238 64.459 63.200 0.035 0.000 0.923 182 S HN 0.761 nan 8.310 nan 0.000 0.567 183 K N 0.432 120.869 120.400 0.061 0.000 2.062 183 K HA -0.067 4.253 4.320 -0.000 0.000 0.205 183 K C 2.258 178.951 176.600 0.154 0.000 1.051 183 K CA 1.088 57.441 56.287 0.109 0.000 0.941 183 K CB -0.863 31.680 32.500 0.072 0.000 0.719 183 K HN 0.741 nan 8.250 nan 0.000 0.440 184 A N 2.092 124.977 122.820 0.107 0.000 1.834 184 A HA -0.266 4.054 4.320 -0.000 0.000 0.216 184 A C 1.958 179.629 177.584 0.144 0.000 1.203 184 A CA 2.177 54.276 52.037 0.103 0.000 0.621 184 A CB -1.147 17.896 19.000 0.072 0.000 0.841 184 A HN 0.521 nan 8.150 nan 0.000 0.446 185 D N -1.723 118.768 120.400 0.152 0.000 2.191 185 D HA -0.253 4.387 4.640 -0.000 0.000 0.190 185 D C 1.731 178.218 176.300 0.311 0.000 1.007 185 D CA 2.162 56.285 54.000 0.205 0.000 0.865 185 D CB -0.384 40.495 40.800 0.131 0.000 0.929 185 D HN 0.531 nan 8.370 nan 0.000 0.447 186 Y N 1.480 121.868 120.300 0.147 0.000 2.114 186 Y HA -0.108 4.442 4.550 0.000 0.000 0.284 186 Y C 2.114 178.163 175.900 0.249 0.000 1.143 186 Y CA 1.742 59.951 58.100 0.182 0.000 1.135 186 Y CB -0.250 38.222 38.460 0.020 0.000 0.980 186 Y HN -0.067 nan 8.280 nan 0.000 0.499 187 E N 0.487 120.740 120.200 0.088 0.000 2.478 187 E HA -0.117 4.233 4.350 -0.000 0.000 0.198 187 E C 1.771 178.367 176.600 -0.006 0.000 1.046 187 E CA 0.569 56.955 56.400 -0.024 0.000 0.870 187 E CB -0.000 29.738 29.700 0.065 0.000 0.818 187 E HN 0.626 nan 8.360 nan 0.000 0.527 188 K N 0.062 120.499 120.400 0.060 0.000 2.005 188 K HA -0.028 4.292 4.320 -0.000 0.000 0.206 188 K C 0.780 177.310 176.600 -0.116 0.000 1.044 188 K CA 0.790 57.060 56.287 -0.027 0.000 0.942 188 K CB -0.162 32.320 32.500 -0.031 0.000 0.727 188 K HN 0.176 nan 8.250 nan 0.000 0.439 189 H N -0.180 118.852 119.070 -0.062 0.000 2.534 189 H HA 0.128 4.684 4.556 0.000 0.000 0.364 189 H C 1.060 176.281 175.328 -0.179 0.000 1.328 189 H CA 0.230 56.185 56.048 -0.154 0.000 1.415 189 H CB 1.228 30.831 29.762 -0.265 0.000 1.573 189 H HN -0.041 nan 8.280 nan 0.000 0.601 190 K N -0.055 120.264 120.400 -0.134 0.000 2.353 190 K HA 0.247 4.567 4.320 -0.000 0.000 0.206 190 K C -0.627 175.872 176.600 -0.169 0.000 1.191 190 K CA 0.273 56.494 56.287 -0.110 0.000 0.897 190 K CB 0.891 33.337 32.500 -0.091 0.000 1.283 190 K HN 0.268 nan 8.250 nan 0.000 0.477 191 V N 2.621 122.352 119.914 -0.304 0.000 2.370 191 V HA 0.318 4.438 4.120 -0.000 0.000 0.283 191 V C -1.354 174.416 176.094 -0.539 0.000 1.023 191 V CA -0.669 61.446 62.300 -0.309 0.000 0.857 191 V CB 0.917 32.631 31.823 -0.182 0.000 0.985 191 V HN 0.136 nan 8.190 nan 0.000 0.443 192 Y N 3.126 123.153 120.300 -0.455 0.000 2.328 192 Y HA 0.754 5.304 4.550 -0.000 0.000 0.333 192 Y C 0.358 176.154 175.900 -0.173 0.000 0.958 192 Y CA -0.412 57.480 58.100 -0.346 0.000 1.167 192 Y CB 1.969 40.073 38.460 -0.594 0.000 1.151 192 Y HN 0.727 nan 8.280 nan 0.000 0.470 193 A N 1.845 124.758 122.820 0.155 0.000 2.435 193 A HA 0.659 4.979 4.320 -0.000 0.000 0.304 193 A C -1.494 176.119 177.584 0.049 0.000 1.064 193 A CA -0.713 51.383 52.037 0.098 0.000 0.727 193 A CB 1.208 20.211 19.000 0.006 0.000 1.284 193 A HN 0.818 nan 8.150 nan 0.000 0.415 194 c N 2.050 120.575 118.600 -0.124 0.000 2.294 194 c HA 0.586 5.156 4.570 -0.000 0.000 0.319 194 c C 0.048 173.956 174.090 -0.303 0.000 1.164 194 c CA -0.367 55.699 56.329 -0.438 0.000 1.497 194 c CB -0.917 41.252 42.510 -0.568 0.000 2.061 194 c HN 0.889 nan 8.230 nan 0.000 0.438 195 E N 4.190 124.226 120.200 -0.274 0.000 2.105 195 E HA 0.453 4.803 4.350 -0.000 0.000 0.285 195 E C -1.082 175.392 176.600 -0.211 0.000 1.055 195 E CA -0.136 56.150 56.400 -0.189 0.000 0.843 195 E CB 0.911 30.535 29.700 -0.127 0.000 1.067 195 E HN 0.607 nan 8.360 nan 0.000 0.398 196 V N 5.109 124.908 119.914 -0.191 0.000 2.350 196 V HA 0.222 4.342 4.120 -0.000 0.000 0.285 196 V C -0.301 175.716 176.094 -0.129 0.000 1.014 196 V CA -0.610 61.575 62.300 -0.191 0.000 0.831 196 V CB 1.792 33.468 31.823 -0.245 0.000 1.000 196 V HN 0.711 nan 8.190 nan 0.000 0.433 197 T N 4.333 118.830 114.554 -0.095 0.000 2.799 197 T HA 0.626 4.976 4.350 -0.000 0.000 0.286 197 T C -0.701 174.004 174.700 0.009 0.000 0.973 197 T CA -0.326 61.745 62.100 -0.048 0.000 1.035 197 T CB 0.937 69.778 68.868 -0.046 0.000 0.932 197 T HN 0.810 nan 8.240 nan 0.000 0.469 198 H N 0.551 119.561 119.070 -0.100 0.000 3.046 198 H HA 0.274 4.830 4.556 -0.000 0.000 0.363 198 H C 0.807 176.111 175.328 -0.039 0.000 1.203 198 H CA -0.649 55.350 56.048 -0.082 0.000 1.169 198 H CB 1.659 31.343 29.762 -0.130 0.000 1.851 198 H HN 0.551 nan 8.280 nan 0.000 0.546 199 Q N 2.465 121.841 119.800 -0.707 0.000 2.173 199 Q HA -0.129 4.211 4.340 -0.000 0.000 0.208 199 Q C 1.126 176.945 176.000 -0.301 0.000 0.989 199 Q CA 2.108 57.637 55.803 -0.456 0.000 0.872 199 Q CB -0.413 28.062 28.738 -0.438 0.000 0.909 199 Q HN 0.876 nan 8.270 nan 0.000 0.420 200 G N -0.029 108.578 108.800 -0.323 0.000 3.124 200 G HA2 0.211 4.171 3.960 -0.000 0.000 0.212 200 G HA3 0.211 4.171 3.960 -0.000 0.000 0.212 200 G C -0.025 174.898 174.900 0.039 0.000 1.181 200 G CA -0.249 44.848 45.100 -0.006 0.000 0.803 200 G HN 0.142 nan 8.290 nan 0.000 0.529 201 L N 0.288 121.511 121.223 0.000 0.000 2.322 201 L HA 0.289 4.629 4.340 -0.000 0.000 0.281 201 L C 1.268 178.124 176.870 -0.023 0.000 1.014 201 L CA -0.687 54.152 54.840 -0.002 0.000 0.815 201 L CB 2.058 44.117 42.059 -0.000 0.000 1.247 201 L HN 0.007 nan 8.230 nan 0.000 0.421 202 S N 0.786 116.475 115.700 -0.019 0.000 2.348 202 S HA -0.083 4.387 4.470 -0.000 0.000 0.221 202 S C 0.679 175.264 174.600 -0.026 0.000 1.033 202 S CA 1.303 59.490 58.200 -0.021 0.000 1.010 202 S CB -0.017 63.173 63.200 -0.016 0.000 0.891 202 S HN 0.804 nan 8.310 nan 0.000 0.442 203 S N 0.606 116.290 115.700 -0.027 0.000 2.570 203 S HA 0.641 5.111 4.470 -0.000 0.000 0.286 203 S C -3.360 171.218 174.600 -0.038 0.000 1.099 203 S CA -1.897 56.284 58.200 -0.031 0.000 0.913 203 S CB 1.239 64.422 63.200 -0.028 0.000 1.085 203 S HN -0.103 nan 8.310 nan 0.000 0.480 204 P HA 0.161 nan 4.420 nan 0.000 0.263 204 P C -0.872 176.389 177.300 -0.066 0.000 1.175 204 P CA -0.205 62.861 63.100 -0.057 0.000 0.761 204 P CB 0.240 31.905 31.700 -0.058 0.000 0.794 205 V N 3.564 123.427 119.914 -0.085 0.000 2.539 205 V HA 0.368 4.488 4.120 -0.000 0.000 0.292 205 V C 0.488 176.516 176.094 -0.110 0.000 1.045 205 V CA 0.019 62.262 62.300 -0.095 0.000 0.945 205 V CB 1.626 33.380 31.823 -0.115 0.000 0.993 205 V HN 0.495 nan 8.190 nan 0.000 0.464 206 T N 4.943 119.442 114.554 -0.092 0.000 2.892 206 T HA 0.360 4.710 4.350 -0.000 0.000 0.311 206 T C -0.437 174.222 174.700 -0.069 0.000 1.033 206 T CA -0.686 61.362 62.100 -0.086 0.000 0.991 206 T CB 0.579 69.410 68.868 -0.062 0.000 0.981 206 T HN 0.432 nan 8.240 nan 0.000 0.457 207 K N 2.946 123.299 120.400 -0.078 0.000 2.213 207 K HA 0.659 4.979 4.320 -0.000 0.000 0.270 207 K C -0.067 176.555 176.600 0.037 0.000 1.002 207 K CA -0.471 55.796 56.287 -0.033 0.000 0.868 207 K CB 1.742 34.201 32.500 -0.069 0.000 1.093 207 K HN 0.757 nan 8.250 nan 0.000 0.454 208 S N 1.858 117.611 115.700 0.088 0.000 2.661 208 S HA 0.835 5.305 4.470 -0.000 0.000 0.285 208 S C -0.738 174.016 174.600 0.257 0.000 1.138 208 S CA -0.924 57.359 58.200 0.138 0.000 0.855 208 S CB 1.329 64.553 63.200 0.039 0.000 1.136 208 S HN 0.480 nan 8.310 nan 0.000 0.484 209 F N -0.990 119.048 119.950 0.148 0.000 2.631 209 F HA 0.706 5.233 4.527 -0.000 0.000 0.308 209 F C -1.395 174.511 175.800 0.177 0.000 1.097 209 F CA -1.102 56.984 58.000 0.143 0.000 0.952 209 F CB 0.861 39.950 39.000 0.149 0.000 1.307 209 F HN 0.578 nan 8.300 nan 0.000 0.450 210 N N 2.230 121.077 118.700 0.245 0.000 2.434 210 N HA 0.314 5.054 4.740 -0.000 0.000 0.272 210 N C -0.742 174.976 175.510 0.346 0.000 1.040 210 N CA -0.910 52.235 53.050 0.160 0.000 0.956 210 N CB 1.184 39.737 38.487 0.109 0.000 1.108 210 N HN 0.649 nan 8.380 nan 0.000 0.481 211 R N 2.354 123.033 120.500 0.297 0.000 2.698 211 R HA 0.230 4.570 4.340 -0.000 0.000 0.266 211 R C 0.626 177.040 176.300 0.190 0.000 1.026 211 R CA 0.855 57.148 56.100 0.322 0.000 1.102 211 R CB -0.032 30.331 30.300 0.104 0.000 0.978 211 R HN 0.758 nan 8.270 nan 0.000 0.436 212 G N 0.000 108.909 108.800 0.181 0.000 5.446 212 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 212 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 212 G CA 0.000 45.170 45.100 0.116 0.000 0.502 212 G HN 0.000 nan 8.290 nan 0.000 0.925