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 3mlr_1_L DATA FIRST_RESID 1 DATA SEQUENCE SYDLTQPPSX VSVSPGQTAS IScSGDKLDD KYVSWYYQRP GQSPVLLMYQ DATA SEQUENCE DFKRPSGIPE RLSGSKSGKT ATLTISGTQS LDEGDYYcQA WDASGTKLTV DATA SEQUENCE LFGDGRLTVL GQPKAAPSVT LFPPSSEELQ ANKATLVcLI SDFYPGAVTV DATA SEQUENCE AWKADSSPVK AGVETTTPSK QSNNKYAASS YLSLTPEQWK SHKSYScQVT DATA SEQUENCE HEGSTVEKTV APT 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.538 174.600 -0.103 0.000 1.055 1 S CA 0.000 58.151 58.200 -0.081 0.000 1.107 1 S CB 0.000 63.227 63.200 0.046 0.000 0.593 2 Y N 3.713 124.015 120.300 0.002 0.000 2.805 2 Y HA 0.414 4.970 4.550 0.011 0.000 0.337 2 Y C -0.299 175.601 175.900 0.001 0.000 1.252 2 Y CA -0.611 57.492 58.100 0.004 0.000 1.515 2 Y CB -0.214 38.250 38.460 0.006 0.000 1.305 2 Y HN 0.042 nan 8.280 nan 0.000 0.600 3 D N 3.767 124.222 120.400 0.092 0.000 2.382 3 D HA 0.261 4.906 4.640 0.009 0.000 0.245 3 D C -0.434 175.917 176.300 0.084 0.000 1.120 3 D CA -0.053 53.967 54.000 0.033 0.000 0.890 3 D CB 1.248 42.078 40.800 0.050 0.000 1.201 3 D HN 0.582 nan 8.370 nan 0.000 0.433 4 L N 1.932 123.174 121.223 0.031 0.000 2.280 4 L HA 0.253 4.598 4.340 0.009 0.000 0.287 4 L C 0.211 177.123 176.870 0.069 0.000 1.023 4 L CA -0.435 54.441 54.840 0.061 0.000 0.819 4 L CB 1.419 43.481 42.059 0.006 0.000 1.212 4 L HN 0.143 nan 8.230 nan 0.000 0.420 5 T N 3.142 117.746 114.554 0.083 0.000 2.767 5 T HA 0.445 4.800 4.350 0.009 0.000 0.284 5 T C -0.310 174.446 174.700 0.093 0.000 0.973 5 T CA -0.494 61.653 62.100 0.080 0.000 0.996 5 T CB 1.424 70.336 68.868 0.073 0.000 0.927 5 T HN 0.493 nan 8.240 nan 0.000 0.456 6 Q N 2.299 122.155 119.800 0.094 0.000 2.413 6 Q HA 0.414 4.759 4.340 0.009 0.000 0.276 6 Q C -2.675 173.376 176.000 0.084 0.000 1.099 6 Q CA -2.398 53.473 55.803 0.114 0.000 0.814 6 Q CB 2.098 30.916 28.738 0.133 0.000 1.379 6 Q HN 0.340 nan 8.270 nan 0.000 0.436 7 P HA 0.058 nan 4.420 nan 0.000 0.276 7 P C -2.013 175.311 177.300 0.040 0.000 1.235 7 P CA -1.054 62.076 63.100 0.050 0.000 0.772 7 P CB 0.486 32.210 31.700 0.041 0.000 0.871 8 P HA -0.120 nan 4.420 nan 0.000 0.220 8 P C 0.087 177.394 177.300 0.011 0.000 1.148 8 P CA 1.268 64.378 63.100 0.018 0.000 0.803 8 P CB 0.358 32.067 31.700 0.015 0.000 0.782 12 S N 2.848 118.535 115.700 -0.023 0.000 2.537 12 S HA 0.949 5.425 4.470 0.009 0.000 0.301 12 S C -1.165 173.428 174.600 -0.012 0.000 1.092 12 S CA -0.366 57.825 58.200 -0.014 0.000 1.048 12 S CB 1.851 65.038 63.200 -0.020 0.000 1.053 12 S HN 1.243 nan 8.310 nan 0.000 0.501 13 V N 2.927 122.843 119.914 0.003 0.000 3.120 13 V HA 0.635 4.760 4.120 0.009 0.000 0.303 13 V C -0.759 175.349 176.094 0.024 0.000 1.238 13 V CA -0.496 61.805 62.300 0.001 0.000 1.008 13 V CB 2.494 34.306 31.823 -0.018 0.000 1.064 13 V HN 0.931 nan 8.190 nan 0.000 0.434 14 S N 5.344 121.056 115.700 0.020 0.000 2.554 14 S HA 0.568 5.044 4.470 0.009 0.000 0.278 14 S C -2.714 171.900 174.600 0.023 0.000 1.242 14 S CA -0.928 57.291 58.200 0.031 0.000 1.051 14 S CB 1.557 64.772 63.200 0.025 0.000 0.986 14 S HN 0.707 nan 8.310 nan 0.000 0.502 15 P HA 0.121 nan 4.420 nan 0.000 0.261 15 P C 0.983 178.289 177.300 0.009 0.000 1.173 15 P CA 1.136 64.249 63.100 0.022 0.000 0.760 15 P CB 0.152 31.866 31.700 0.025 0.000 0.783 16 G N 1.659 110.460 108.800 0.002 0.000 2.268 16 G HA2 -0.248 3.718 3.960 0.009 0.000 0.240 16 G HA3 -0.248 3.718 3.960 0.009 0.000 0.240 16 G C 0.262 175.156 174.900 -0.010 0.000 1.010 16 G CA -0.213 44.884 45.100 -0.004 0.000 0.618 16 G HN 0.563 nan 8.290 nan 0.000 0.516 17 Q N 0.342 120.136 119.800 -0.010 0.000 2.237 17 Q HA 0.582 4.928 4.340 0.009 0.000 0.219 17 Q C -0.165 175.818 176.000 -0.028 0.000 0.999 17 Q CA 0.039 55.832 55.803 -0.016 0.000 0.959 17 Q CB 0.772 29.503 28.738 -0.012 0.000 1.173 17 Q HN 0.211 nan 8.270 nan 0.000 0.527 18 T N 0.748 115.280 114.554 -0.036 0.000 2.837 18 T HA 0.545 4.900 4.350 0.009 0.000 0.285 18 T C -0.844 173.817 174.700 -0.064 0.000 0.984 18 T CA -0.516 61.553 62.100 -0.053 0.000 1.049 18 T CB 1.048 69.885 68.868 -0.052 0.000 0.947 18 T HN 0.584 nan 8.240 nan 0.000 0.472 19 A N 2.273 125.037 122.820 -0.093 0.000 2.350 19 A HA 0.770 5.095 4.320 0.009 0.000 0.324 19 A C -0.072 177.421 177.584 -0.151 0.000 1.118 19 A CA -0.720 51.249 52.037 -0.113 0.000 0.783 19 A CB 1.399 20.320 19.000 -0.132 0.000 1.236 19 A HN 0.672 nan 8.150 nan 0.000 0.457 20 S N 1.703 117.322 115.700 -0.135 0.000 2.502 20 S HA 0.733 5.209 4.470 0.009 0.000 0.304 20 S C -0.939 173.574 174.600 -0.145 0.000 1.097 20 S CA -0.483 57.628 58.200 -0.148 0.000 1.045 20 S CB 0.308 63.453 63.200 -0.092 0.000 1.019 20 S HN 0.527 nan 8.310 nan 0.000 0.481 21 I N 4.199 124.648 120.570 -0.201 0.000 2.418 21 I HA 0.339 4.515 4.170 0.009 0.000 0.287 21 I C 0.274 176.404 176.117 0.021 0.000 1.008 21 I CA -0.562 60.667 61.300 -0.118 0.000 1.104 21 I CB 2.207 40.082 38.000 -0.207 0.000 1.264 21 I HN 0.726 nan 8.210 nan 0.000 0.438 22 S N 4.604 120.385 115.700 0.135 0.000 2.672 22 S HA 0.632 5.108 4.470 0.009 0.000 0.276 22 S C -0.531 174.277 174.600 0.348 0.000 1.207 22 S CA -0.653 57.683 58.200 0.226 0.000 1.002 22 S CB 2.033 65.311 63.200 0.130 0.000 0.998 22 S HN 0.762 nan 8.310 nan 0.000 0.542 23 c N 1.997 120.785 118.600 0.314 0.000 2.705 23 c HA 0.712 5.288 4.570 0.009 0.000 0.369 23 c C -0.725 173.454 174.090 0.148 0.000 1.069 23 c CA -0.229 56.223 56.329 0.205 0.000 1.260 23 c CB 0.208 42.773 42.510 0.091 0.000 1.764 23 c HN 0.933 nan 8.230 nan 0.000 0.469 24 S N 3.095 118.865 115.700 0.117 0.000 2.503 24 S HA 0.973 5.449 4.470 0.009 0.000 0.301 24 S C -0.105 174.565 174.600 0.116 0.000 1.087 24 S CA -0.334 57.928 58.200 0.103 0.000 1.042 24 S CB 1.855 65.106 63.200 0.085 0.000 1.043 24 S HN 1.350 nan 8.310 nan 0.000 0.489 25 G N 0.663 109.532 108.800 0.115 0.000 2.755 25 G HA2 0.400 4.365 3.960 0.009 0.000 0.297 25 G HA3 0.400 4.365 3.960 0.009 0.000 0.297 25 G C -0.305 174.594 174.900 -0.001 0.000 1.441 25 G CA -0.656 44.550 45.100 0.177 0.000 0.964 25 G HN 0.533 nan 8.290 nan 0.000 0.540 26 D N 0.392 120.758 120.400 -0.056 0.000 2.190 26 D HA -0.102 4.544 4.640 0.009 0.000 0.200 26 D C 1.665 177.748 176.300 -0.361 0.000 0.992 26 D CA 1.163 55.056 54.000 -0.178 0.000 0.854 26 D CB 0.428 41.161 40.800 -0.111 0.000 0.936 26 D HN 0.486 nan 8.370 nan 0.000 0.462 27 K N -0.032 119.880 120.400 -0.813 0.000 2.358 27 K HA 0.215 4.540 4.320 0.009 0.000 0.200 27 K C 1.915 178.292 176.600 -0.372 0.000 1.030 27 K CA -0.238 55.648 56.287 -0.668 0.000 1.097 27 K CB 0.720 32.665 32.500 -0.924 0.000 0.862 27 K HN 0.058 nan 8.250 nan 0.000 0.534 28 L N 2.095 123.180 121.223 -0.229 0.000 2.187 28 L HA -0.241 4.104 4.340 0.009 0.000 0.213 28 L C 1.927 178.795 176.870 -0.004 0.000 1.100 28 L CA 1.357 56.188 54.840 -0.016 0.000 0.765 28 L CB -0.655 41.442 42.059 0.064 0.000 0.904 28 L HN 0.399 nan 8.230 nan 0.000 0.437 29 D N -0.164 120.213 120.400 -0.038 0.000 2.311 29 D HA -0.233 4.412 4.640 0.009 0.000 0.212 29 D C 1.016 177.301 176.300 -0.025 0.000 0.972 29 D CA 1.428 55.418 54.000 -0.016 0.000 0.887 29 D CB -0.303 40.480 40.800 -0.027 0.000 0.915 29 D HN 0.584 nan 8.370 nan 0.000 0.497 30 D N -0.926 119.439 120.400 -0.057 0.000 2.563 30 D HA 0.123 4.769 4.640 0.009 0.000 0.237 30 D C -0.340 175.888 176.300 -0.120 0.000 1.282 30 D CA -0.459 53.491 54.000 -0.083 0.000 0.816 30 D CB 0.152 40.901 40.800 -0.086 0.000 1.066 30 D HN -0.168 nan 8.370 nan 0.000 0.501 31 K N 0.534 120.900 120.400 -0.058 0.000 2.345 31 K HA 0.347 4.673 4.320 0.009 0.000 0.255 31 K C -1.188 175.466 176.600 0.090 0.000 0.934 31 K CA -0.667 55.615 56.287 -0.008 0.000 0.801 31 K CB 1.016 33.596 32.500 0.134 0.000 1.137 31 K HN -0.142 nan 8.250 nan 0.000 0.424 32 Y N 1.138 121.528 120.300 0.151 0.000 2.511 32 Y HA 0.139 4.694 4.550 0.008 0.000 0.332 32 Y C 0.564 176.566 175.900 0.171 0.000 1.177 32 Y CA -0.404 57.791 58.100 0.160 0.000 1.422 32 Y CB 0.388 38.944 38.460 0.160 0.000 1.271 32 Y HN 0.131 nan 8.280 nan 0.000 0.550 33 V N 3.215 123.318 119.914 0.314 0.000 2.581 33 V HA 0.546 4.671 4.120 0.009 0.000 0.303 33 V C -0.175 175.985 176.094 0.110 0.000 1.041 33 V CA -0.771 61.614 62.300 0.141 0.000 0.907 33 V CB 1.933 33.798 31.823 0.070 0.000 0.994 33 V HN 0.801 nan 8.190 nan 0.000 0.442 34 S N 2.072 117.765 115.700 -0.011 0.000 2.600 34 S HA 0.729 5.204 4.470 0.009 0.000 0.300 34 S C -1.579 172.899 174.600 -0.202 0.000 1.087 34 S CA -0.565 57.637 58.200 0.003 0.000 0.965 34 S CB 1.616 64.858 63.200 0.071 0.000 1.089 34 S HN 0.626 nan 8.310 nan 0.000 0.496 35 W N 0.990 122.202 121.300 -0.147 0.000 2.844 35 W HA 0.664 5.325 4.660 0.003 0.000 0.340 35 W C -1.407 174.935 176.519 -0.294 0.000 1.093 35 W CA -0.496 56.835 57.345 -0.023 0.000 1.212 35 W CB 0.992 30.512 29.460 0.100 0.000 1.422 35 W HN 0.545 nan 8.180 nan 0.000 0.515 36 Y N 1.431 122.049 120.300 0.531 0.000 2.512 36 Y HA 0.412 4.968 4.550 0.009 0.000 0.348 36 Y C -0.869 175.259 175.900 0.379 0.000 0.990 36 Y CA -1.575 56.761 58.100 0.395 0.000 1.033 36 Y CB 1.638 40.279 38.460 0.302 0.000 1.259 36 Y HN 0.351 nan 8.280 nan 0.000 0.461 37 Y N 2.492 122.924 120.300 0.220 0.000 2.409 37 Y HA 0.586 5.154 4.550 0.030 0.000 0.339 37 Y C -0.907 174.996 175.900 0.005 0.000 1.033 37 Y CA -0.996 57.048 58.100 -0.093 0.000 1.094 37 Y CB 1.672 40.013 38.460 -0.199 0.000 1.210 37 Y HN 0.664 nan 8.280 nan 0.000 0.456 38 Q N 6.344 125.661 119.800 -0.806 0.000 2.269 38 Q HA 0.353 4.698 4.340 0.009 0.000 0.263 38 Q C -1.571 173.980 176.000 -0.749 0.000 0.983 38 Q CA -0.866 54.593 55.803 -0.573 0.000 0.777 38 Q CB 1.428 30.089 28.738 -0.129 0.000 1.273 38 Q HN 0.911 nan 8.270 nan 0.000 0.440 39 R N 3.837 123.971 120.500 -0.611 0.000 2.410 39 R HA 0.431 4.776 4.340 0.009 0.000 0.288 39 R C -2.315 173.896 176.300 -0.148 0.000 1.051 39 R CA -1.659 54.246 56.100 -0.325 0.000 1.021 39 R CB 0.765 30.997 30.300 -0.115 0.000 1.032 39 R HN 0.405 nan 8.270 nan 0.000 0.481 40 P HA -0.072 nan 4.420 nan 0.000 0.259 40 P C 0.164 177.449 177.300 -0.026 0.000 1.163 40 P CA 1.461 64.542 63.100 -0.032 0.000 0.760 40 P CB 0.526 32.230 31.700 0.007 0.000 0.762 41 G N 1.323 110.105 108.800 -0.029 0.000 2.212 41 G HA2 -0.222 3.743 3.960 0.009 0.000 0.266 41 G HA3 -0.222 3.743 3.960 0.009 0.000 0.266 41 G C 0.251 175.132 174.900 -0.032 0.000 0.978 41 G CA -0.130 44.955 45.100 -0.025 0.000 0.632 41 G HN 0.526 nan 8.290 nan 0.000 0.537 42 Q N 0.156 119.929 119.800 -0.045 0.000 2.194 42 Q HA 0.699 5.044 4.340 0.009 0.000 0.245 42 Q C 0.202 176.167 176.000 -0.058 0.000 0.993 42 Q CA -0.363 55.415 55.803 -0.042 0.000 0.930 42 Q CB 1.304 30.023 28.738 -0.033 0.000 1.238 42 Q HN 0.244 nan 8.270 nan 0.000 0.486 43 S N 1.439 117.114 115.700 -0.041 0.000 2.610 43 S HA 0.443 4.919 4.470 0.009 0.000 0.273 43 S C -2.175 172.404 174.600 -0.035 0.000 1.274 43 S CA -0.867 57.304 58.200 -0.047 0.000 1.023 43 S CB 0.521 63.706 63.200 -0.025 0.000 0.962 43 S HN 0.320 nan 8.310 nan 0.000 0.523 44 P HA 0.267 nan 4.420 nan 0.000 0.270 44 P C -1.314 176.067 177.300 0.134 0.000 1.223 44 P CA -0.289 62.824 63.100 0.022 0.000 0.785 44 P CB 0.431 32.098 31.700 -0.055 0.000 0.923 45 V N 2.760 122.821 119.914 0.245 0.000 2.638 45 V HA 0.216 4.342 4.120 0.009 0.000 0.306 45 V C -0.223 176.065 176.094 0.324 0.000 1.052 45 V CA -0.908 61.550 62.300 0.264 0.000 0.885 45 V CB 1.827 33.798 31.823 0.247 0.000 0.999 45 V HN 0.377 nan 8.190 nan 0.000 0.424 46 L N 5.125 126.505 121.223 0.260 0.000 2.410 46 L HA 0.304 4.650 4.340 0.009 0.000 0.273 46 L C 0.493 177.404 176.870 0.069 0.000 1.144 46 L CA 0.894 55.781 54.840 0.079 0.000 0.863 46 L CB 0.288 42.398 42.059 0.085 0.000 1.140 46 L HN 0.662 nan 8.230 nan 0.000 0.463 47 L N 4.520 125.763 121.223 0.034 0.000 2.609 47 L HA 0.382 4.728 4.340 0.009 0.000 0.230 47 L C 0.154 177.081 176.870 0.094 0.000 1.064 47 L CA -0.011 54.888 54.840 0.098 0.000 0.873 47 L CB 0.196 42.355 42.059 0.167 0.000 1.139 47 L HN 0.658 nan 8.230 nan 0.000 0.490 48 M N -0.367 119.299 119.600 0.109 0.000 2.490 48 M HA 0.402 4.888 4.480 0.009 0.000 0.286 48 M C -1.925 174.478 176.300 0.171 0.000 1.185 48 M CA -0.590 54.783 55.300 0.122 0.000 0.912 48 M CB 1.926 34.637 32.600 0.186 0.000 1.744 48 M HN 0.088 nan 8.290 nan 0.000 0.494 49 Y N 0.337 120.616 120.300 -0.035 0.000 2.625 49 Y HA 0.591 5.145 4.550 0.008 0.000 0.338 49 Y C -0.228 175.590 175.900 -0.137 0.000 1.123 49 Y CA -0.958 57.110 58.100 -0.054 0.000 1.046 49 Y CB 1.242 39.661 38.460 -0.069 0.000 1.299 49 Y HN 0.898 nan 8.280 nan 0.000 0.464 50 Q N 2.180 121.948 119.800 -0.054 0.000 2.453 50 Q HA -0.321 4.024 4.340 0.009 0.000 0.294 50 Q C -0.324 175.599 176.000 -0.128 0.000 1.295 50 Q CA 1.416 57.005 55.803 -0.355 0.000 0.853 50 Q CB -1.104 27.254 28.738 -0.633 0.000 1.193 50 Q HN 1.018 nan 8.270 nan 0.000 0.461 51 D N -2.642 117.825 120.400 0.112 0.000 3.587 51 D HA -0.293 4.352 4.640 0.009 0.000 0.199 51 D C 0.472 176.931 176.300 0.266 0.000 1.393 51 D CA 2.494 56.658 54.000 0.274 0.000 2.278 51 D CB -1.536 39.498 40.800 0.390 0.000 1.271 51 D HN 0.600 nan 8.370 nan 0.000 0.427 52 F N -0.533 119.391 119.950 -0.043 0.000 2.798 52 F HA 0.435 4.967 4.527 0.009 0.000 0.328 52 F C 0.015 175.708 175.800 -0.177 0.000 1.098 52 F CA -0.748 57.208 58.000 -0.074 0.000 1.172 52 F CB 0.443 39.412 39.000 -0.052 0.000 1.072 52 F HN -0.276 nan 8.300 nan 0.000 0.555 53 K N 2.600 122.393 120.400 -1.011 0.000 2.227 53 K HA 0.426 4.751 4.320 0.009 0.000 0.280 53 K C -0.299 175.911 176.600 -0.650 0.000 1.041 53 K CA -0.511 55.148 56.287 -1.046 0.000 0.905 53 K CB 1.396 32.937 32.500 -1.598 0.000 1.068 53 K HN 0.187 nan 8.250 nan 0.000 0.470 54 R N 3.648 123.970 120.500 -0.297 0.000 2.297 54 R HA 0.241 4.587 4.340 0.009 0.000 0.308 54 R C -2.042 174.301 176.300 0.071 0.000 1.029 54 R CA -1.694 54.365 56.100 -0.069 0.000 0.929 54 R CB 0.684 30.964 30.300 -0.033 0.000 1.046 54 R HN 0.473 nan 8.270 nan 0.000 0.461 55 P HA 0.010 nan 4.420 nan 0.000 0.274 55 P C -0.536 176.819 177.300 0.091 0.000 1.256 55 P CA -0.490 62.727 63.100 0.195 0.000 0.795 55 P CB 0.696 32.484 31.700 0.147 0.000 1.038 56 S N -0.973 114.767 115.700 0.067 0.000 2.558 56 S HA 0.294 4.770 4.470 0.009 0.000 0.288 56 S C 1.319 175.941 174.600 0.037 0.000 1.318 56 S CA 0.483 58.709 58.200 0.042 0.000 1.056 56 S CB -0.621 62.599 63.200 0.032 0.000 0.853 56 S HN 1.039 nan 8.310 nan 0.000 0.505 57 G N 1.895 110.712 108.800 0.027 0.000 2.268 57 G HA2 -0.222 3.744 3.960 0.009 0.000 0.240 57 G HA3 -0.222 3.744 3.960 0.009 0.000 0.240 57 G C 0.087 174.998 174.900 0.019 0.000 1.010 57 G CA 0.053 45.167 45.100 0.023 0.000 0.618 57 G HN 0.746 nan 8.290 nan 0.000 0.516 58 I N 3.857 124.441 120.570 0.023 0.000 2.471 58 I HA 0.271 4.446 4.170 0.009 0.000 0.286 58 I C -1.218 174.901 176.117 0.003 0.000 1.079 58 I CA -2.805 58.504 61.300 0.015 0.000 1.398 58 I CB 0.234 38.249 38.000 0.026 0.000 1.403 58 I HN 0.060 nan 8.210 nan 0.000 0.530 59 P HA 0.084 nan 4.420 nan 0.000 0.269 59 P C 0.273 177.565 177.300 -0.014 0.000 1.209 59 P CA -0.123 62.971 63.100 -0.011 0.000 0.776 59 P CB 0.863 32.552 31.700 -0.018 0.000 0.876 60 E N 1.475 121.668 120.200 -0.011 0.000 2.333 60 E HA -0.188 4.167 4.350 0.009 0.000 0.198 60 E C 1.881 178.469 176.600 -0.019 0.000 1.007 60 E CA 0.727 57.120 56.400 -0.011 0.000 0.845 60 E CB -0.240 29.456 29.700 -0.006 0.000 0.766 60 E HN 0.531 nan 8.360 nan 0.000 0.507 61 R N 0.678 121.163 120.500 -0.025 0.000 2.316 61 R HA -0.007 4.339 4.340 0.009 0.000 0.202 61 R C 0.438 176.708 176.300 -0.049 0.000 1.029 61 R CA 0.292 56.371 56.100 -0.034 0.000 1.018 61 R CB -0.212 30.069 30.300 -0.033 0.000 0.888 61 R HN 0.019 nan 8.270 nan 0.000 0.471 62 L N 1.695 122.889 121.223 -0.049 0.000 2.282 62 L HA 0.342 4.687 4.340 0.009 0.000 0.288 62 L C -0.727 176.104 176.870 -0.065 0.000 1.033 62 L CA -0.394 54.404 54.840 -0.070 0.000 0.807 62 L CB 1.867 43.893 42.059 -0.055 0.000 1.209 62 L HN 0.317 nan 8.230 nan 0.000 0.423 63 S N 2.575 118.221 115.700 -0.091 0.000 2.599 63 S HA 0.984 5.460 4.470 0.009 0.000 0.287 63 S C -0.415 174.128 174.600 -0.096 0.000 1.105 63 S CA -0.359 57.806 58.200 -0.059 0.000 0.899 63 S CB 1.675 64.855 63.200 -0.034 0.000 1.100 63 S HN 0.940 nan 8.310 nan 0.000 0.482 64 G N 0.300 109.091 108.800 -0.015 0.000 2.542 64 G HA2 0.713 4.679 3.960 0.009 0.000 0.311 64 G HA3 0.713 4.679 3.960 0.009 0.000 0.311 64 G C -0.695 174.278 174.900 0.122 0.000 1.298 64 G CA -0.491 44.617 45.100 0.013 0.000 0.973 64 G HN 1.467 nan 8.290 nan 0.000 0.487 65 S N 0.250 116.027 115.700 0.128 0.000 2.705 65 S HA 0.851 5.327 4.470 0.009 0.000 0.280 65 S C -1.085 173.616 174.600 0.167 0.000 1.174 65 S CA -0.982 57.294 58.200 0.126 0.000 0.823 65 S CB 2.493 65.722 63.200 0.048 0.000 1.162 65 S HN 0.802 nan 8.310 nan 0.000 0.487 66 K N -0.131 120.344 120.400 0.126 0.000 2.557 66 K HA 0.591 4.917 4.320 0.009 0.000 0.257 66 K C -1.968 174.680 176.600 0.080 0.000 0.933 66 K CA -0.240 56.126 56.287 0.132 0.000 0.820 66 K CB 2.114 34.714 32.500 0.166 0.000 1.330 66 K HN 0.747 nan 8.250 nan 0.000 0.432 67 S N 2.552 118.295 115.700 0.071 0.000 2.733 67 S HA 0.673 5.149 4.470 0.009 0.000 0.294 67 S C 0.120 174.745 174.600 0.042 0.000 1.149 67 S CA 0.585 58.811 58.200 0.044 0.000 1.034 67 S CB 0.938 64.157 63.200 0.033 0.000 1.015 67 S HN 1.097 nan 8.310 nan 0.000 0.486 68 G N 5.008 113.826 108.800 0.030 0.000 2.574 68 G HA2 -0.274 3.692 3.960 0.009 0.000 0.286 68 G HA3 -0.274 3.692 3.960 0.009 0.000 0.286 68 G C 0.203 175.118 174.900 0.025 0.000 1.212 68 G CA 0.518 45.630 45.100 0.021 0.000 0.979 68 G HN 0.741 nan 8.290 nan 0.000 0.557 69 K N 0.965 121.377 120.400 0.021 0.000 2.476 69 K HA 0.270 4.596 4.320 0.009 0.000 0.196 69 K C 0.133 176.765 176.600 0.054 0.000 1.025 69 K CA 0.596 56.895 56.287 0.019 0.000 1.138 69 K CB 0.265 32.764 32.500 -0.001 0.000 0.860 69 K HN 0.350 nan 8.250 nan 0.000 0.515 70 T N 1.128 115.726 114.554 0.072 0.000 2.786 70 T HA 0.460 4.816 4.350 0.009 0.000 0.283 70 T C -0.642 174.146 174.700 0.147 0.000 0.992 70 T CA -0.694 61.469 62.100 0.106 0.000 0.954 70 T CB 1.699 70.621 68.868 0.091 0.000 0.934 70 T HN 0.124 nan 8.240 nan 0.000 0.440 71 A N 2.957 125.904 122.820 0.211 0.000 2.303 71 A HA 0.804 5.129 4.320 0.009 0.000 0.317 71 A C 0.098 177.937 177.584 0.425 0.000 1.149 71 A CA -0.587 51.642 52.037 0.321 0.000 0.822 71 A CB 0.691 19.905 19.000 0.357 0.000 1.131 71 A HN 0.703 nan 8.150 nan 0.000 0.493 72 T N 1.931 116.688 114.554 0.339 0.000 2.881 72 T HA 0.479 4.834 4.350 0.009 0.000 0.290 72 T C -1.129 173.473 174.700 -0.164 0.000 1.000 72 T CA -0.252 61.927 62.100 0.131 0.000 0.978 72 T CB 1.146 70.039 68.868 0.042 0.000 0.997 72 T HN 0.567 nan 8.240 nan 0.000 0.443 73 L N 3.427 124.272 121.223 -0.629 0.000 2.287 73 L HA 0.661 5.006 4.340 0.009 0.000 0.287 73 L C -0.402 176.166 176.870 -0.504 0.000 1.022 73 L CA 0.186 54.478 54.840 -0.912 0.000 0.814 73 L CB 1.289 42.302 42.059 -1.743 0.000 1.217 73 L HN 0.619 nan 8.230 nan 0.000 0.420 74 T N 6.640 120.994 114.554 -0.334 0.000 2.792 74 T HA 0.578 4.933 4.350 0.009 0.000 0.280 74 T C -0.193 174.387 174.700 -0.201 0.000 0.990 74 T CA -0.102 61.861 62.100 -0.228 0.000 0.960 74 T CB 0.696 69.477 68.868 -0.144 0.000 0.939 74 T HN 0.401 nan 8.240 nan 0.000 0.439 75 I N 3.664 124.116 120.570 -0.197 0.000 2.359 75 I HA 0.318 4.494 4.170 0.009 0.000 0.284 75 I C 0.741 176.795 176.117 -0.105 0.000 1.018 75 I CA -0.656 60.552 61.300 -0.153 0.000 1.173 75 I CB 1.127 39.017 38.000 -0.185 0.000 1.326 75 I HN 0.608 nan 8.210 nan 0.000 0.462 76 S N 3.565 119.218 115.700 -0.078 0.000 2.672 76 S HA 0.646 5.122 4.470 0.009 0.000 0.276 76 S C 0.997 175.572 174.600 -0.043 0.000 1.207 76 S CA -0.039 58.127 58.200 -0.056 0.000 1.002 76 S CB 1.604 64.776 63.200 -0.046 0.000 0.998 76 S HN 1.095 nan 8.310 nan 0.000 0.542 77 G N 1.684 110.464 108.800 -0.032 0.000 2.356 77 G HA2 -0.242 3.723 3.960 0.009 0.000 0.296 77 G HA3 -0.242 3.723 3.960 0.009 0.000 0.296 77 G C 0.236 175.124 174.900 -0.020 0.000 1.022 77 G CA 0.258 45.345 45.100 -0.022 0.000 0.961 77 G HN 1.678 nan 8.290 nan 0.000 0.510 78 T N -1.885 112.655 114.554 -0.023 0.000 2.946 78 T HA 0.422 4.778 4.350 0.009 0.000 0.312 78 T C 0.296 174.998 174.700 0.003 0.000 1.066 78 T CA 0.770 62.861 62.100 -0.015 0.000 1.138 78 T CB 1.204 70.062 68.868 -0.017 0.000 1.014 78 T HN 1.198 nan 8.240 nan 0.000 0.544 79 Q N 1.434 121.242 119.800 0.014 0.000 2.484 79 Q HA 0.570 4.916 4.340 0.009 0.000 0.285 79 Q C 0.734 176.763 176.000 0.049 0.000 1.097 79 Q CA -1.155 54.663 55.803 0.025 0.000 0.802 79 Q CB 1.568 30.315 28.738 0.015 0.000 1.444 79 Q HN 0.424 nan 8.270 nan 0.000 0.429 80 S N 0.382 116.117 115.700 0.058 0.000 2.387 80 S HA -0.150 4.326 4.470 0.009 0.000 0.230 80 S C 1.597 176.257 174.600 0.099 0.000 1.035 80 S CA 1.489 59.741 58.200 0.086 0.000 1.014 80 S CB -0.354 62.892 63.200 0.077 0.000 0.836 80 S HN 0.557 nan 8.310 nan 0.000 0.466 81 L N 1.273 122.541 121.223 0.076 0.000 2.353 81 L HA -0.116 4.229 4.340 0.009 0.000 0.220 81 L C 1.482 178.412 176.870 0.100 0.000 1.133 81 L CA 0.733 55.623 54.840 0.085 0.000 0.798 81 L CB -0.538 41.551 42.059 0.051 0.000 0.922 81 L HN 0.202 nan 8.230 nan 0.000 0.445 82 D N 0.010 120.463 120.400 0.088 0.000 2.348 82 D HA -0.060 4.586 4.640 0.009 0.000 0.216 82 D C 0.684 177.159 176.300 0.291 0.000 0.970 82 D CA 0.435 54.502 54.000 0.111 0.000 0.889 82 D CB -0.000 40.851 40.800 0.086 0.000 0.912 82 D HN 0.417 nan 8.370 nan 0.000 0.524 83 E N 0.234 120.588 120.200 0.257 0.000 2.437 83 E HA 0.342 4.698 4.350 0.009 0.000 0.263 83 E C 0.787 177.601 176.600 0.356 0.000 1.030 83 E CA 0.253 56.825 56.400 0.286 0.000 0.934 83 E CB 0.790 30.613 29.700 0.205 0.000 0.943 83 E HN 0.193 nan 8.360 nan 0.000 0.444 84 G N 2.366 111.343 108.800 0.295 0.000 2.350 84 G HA2 -0.042 3.923 3.960 0.009 0.000 0.282 84 G HA3 -0.042 3.923 3.960 0.009 0.000 0.282 84 G C -1.680 173.257 174.900 0.061 0.000 1.314 84 G CA -0.911 44.246 45.100 0.096 0.000 0.915 84 G HN 0.463 nan 8.290 nan 0.000 0.499 85 D N -0.026 120.265 120.400 -0.183 0.000 2.163 85 D HA 0.617 5.262 4.640 0.009 0.000 0.248 85 D C -1.117 175.025 176.300 -0.262 0.000 1.035 85 D CA 0.283 54.192 54.000 -0.152 0.000 0.872 85 D CB 1.622 42.313 40.800 -0.182 0.000 1.183 85 D HN 0.261 nan 8.370 nan 0.000 0.445 86 Y N 0.886 121.115 120.300 -0.118 0.000 2.361 86 Y HA 0.344 4.902 4.550 0.013 0.000 0.337 86 Y C -0.652 175.249 175.900 0.001 0.000 0.965 86 Y CA -0.838 57.337 58.100 0.126 0.000 1.091 86 Y CB 1.286 39.886 38.460 0.233 0.000 1.182 86 Y HN 0.221 nan 8.280 nan 0.000 0.450 87 Y N 1.870 122.474 120.300 0.506 0.000 2.409 87 Y HA 0.557 5.098 4.550 -0.015 0.000 0.343 87 Y C 0.171 176.260 175.900 0.315 0.000 0.973 87 Y CA -1.343 56.983 58.100 0.377 0.000 1.064 87 Y CB 1.360 39.981 38.460 0.268 0.000 1.207 87 Y HN 0.740 nan 8.280 nan 0.000 0.452 88 c N 2.054 120.690 118.600 0.060 0.000 2.351 88 c HA 0.814 5.389 4.570 0.009 0.000 0.359 88 c C -0.523 173.493 174.090 -0.124 0.000 1.193 88 c CA -0.583 55.406 56.329 -0.568 0.000 2.270 88 c CB 1.375 43.162 42.510 -1.206 0.000 2.369 88 c HN 0.853 nan 8.230 nan 0.000 0.553 89 Q N 1.082 120.756 119.800 -0.209 0.000 2.377 89 Q HA 0.668 5.013 4.340 0.009 0.000 0.279 89 Q C -1.134 174.729 176.000 -0.227 0.000 1.049 89 Q CA -0.078 55.564 55.803 -0.267 0.000 0.825 89 Q CB 2.335 30.933 28.738 -0.233 0.000 1.401 89 Q HN 1.289 nan 8.270 nan 0.000 0.404 90 A N 1.818 124.450 122.820 -0.314 0.000 2.534 90 A HA 0.866 5.191 4.320 0.009 0.000 0.300 90 A C -2.160 175.284 177.584 -0.232 0.000 1.223 90 A CA -0.662 51.327 52.037 -0.081 0.000 0.666 90 A CB 0.961 20.016 19.000 0.092 0.000 1.316 90 A HN 0.643 nan 8.150 nan 0.000 0.468 91 W N -0.879 120.409 121.300 -0.018 0.000 2.929 91 W HA 0.650 5.320 4.660 0.015 0.000 0.345 91 W C -0.893 175.655 176.519 0.048 0.000 1.151 91 W CA 0.165 57.489 57.345 -0.036 0.000 1.111 91 W CB 1.569 31.027 29.460 -0.002 0.000 1.449 91 W HN 0.786 nan 8.180 nan 0.000 0.572 92 D N 0.163 120.743 120.400 0.301 0.000 2.819 92 D HA 0.716 5.361 4.640 0.009 0.000 0.232 92 D C -1.571 174.853 176.300 0.206 0.000 1.160 92 D CA -0.533 53.623 54.000 0.259 0.000 0.858 92 D CB 1.719 42.608 40.800 0.149 0.000 1.610 92 D HN 0.515 nan 8.370 nan 0.000 0.481 93 A N 1.653 124.564 122.820 0.151 0.000 2.427 93 A HA 0.646 4.971 4.320 0.009 0.000 0.298 93 A C -0.841 176.784 177.584 0.067 0.000 1.036 93 A CA -0.412 51.683 52.037 0.096 0.000 0.701 93 A CB 1.414 20.448 19.000 0.056 0.000 1.250 93 A HN 0.851 nan 8.150 nan 0.000 0.412 94 S N 1.653 117.386 115.700 0.054 0.000 2.680 94 S HA 0.501 4.976 4.470 0.009 0.000 0.153 94 S C 0.609 175.227 174.600 0.030 0.000 1.224 94 S CA 0.078 58.301 58.200 0.039 0.000 1.197 94 S CB -0.368 62.859 63.200 0.045 0.000 1.634 94 S HN 2.213 nan 8.310 nan 0.000 0.422 95 G N 1.997 110.801 108.800 0.007 0.000 4.033 95 G HA2 0.134 4.100 3.960 0.009 0.000 0.339 95 G HA3 0.134 4.100 3.960 0.009 0.000 0.339 95 G C 0.150 175.056 174.900 0.010 0.000 1.323 95 G CA 0.258 45.362 45.100 0.006 0.000 0.920 95 G HN 0.697 nan 8.290 nan 0.000 0.641 96 T N 0.565 115.124 114.554 0.008 0.000 2.916 96 T HA 0.283 4.638 4.350 0.009 0.000 0.303 96 T C 0.609 175.323 174.700 0.023 0.000 1.025 96 T CA 0.362 62.470 62.100 0.014 0.000 1.142 96 T CB 0.779 69.651 68.868 0.006 0.000 0.947 96 T HN 0.575 nan 8.240 nan 0.000 0.544 97 K N 3.650 124.071 120.400 0.034 0.000 2.235 97 K HA 0.479 4.804 4.320 0.009 0.000 0.266 97 K C -0.859 175.783 176.600 0.071 0.000 0.980 97 K CA -0.643 55.671 56.287 0.045 0.000 0.849 97 K CB 0.588 33.111 32.500 0.037 0.000 1.098 97 K HN 0.505 nan 8.250 nan 0.000 0.445 98 L N 3.016 124.299 121.223 0.100 0.000 2.343 98 L HA 0.445 4.791 4.340 0.009 0.000 0.275 98 L C -0.344 176.628 176.870 0.171 0.000 1.056 98 L CA -0.627 54.324 54.840 0.184 0.000 0.804 98 L CB 2.060 44.275 42.059 0.260 0.000 1.203 98 L HN 0.712 nan 8.230 nan 0.000 0.440 99 T N 1.566 116.231 114.554 0.184 0.000 2.928 99 T HA 0.374 4.729 4.350 0.009 0.000 0.296 99 T C -0.516 174.086 174.700 -0.163 0.000 1.000 99 T CA -0.424 61.682 62.100 0.009 0.000 0.989 99 T CB 2.036 70.884 68.868 -0.034 0.000 1.005 99 T HN 0.129 nan 8.240 nan 0.000 0.442 100 V N 4.993 124.660 119.914 -0.412 0.000 2.432 100 V HA 0.449 4.574 4.120 0.009 0.000 0.275 100 V C -0.194 175.521 176.094 -0.630 0.000 1.043 100 V CA -0.590 61.209 62.300 -0.835 0.000 0.925 100 V CB 0.816 32.088 31.823 -0.918 0.000 0.985 100 V HN 0.678 nan 8.190 nan 0.000 0.466 101 L N 5.651 126.453 121.223 -0.702 0.000 2.329 101 L HA 0.642 4.987 4.340 0.009 0.000 0.279 101 L C -0.833 175.672 176.870 -0.609 0.000 1.014 101 L CA -0.229 54.292 54.840 -0.531 0.000 0.814 101 L CB 1.550 43.288 42.059 -0.536 0.000 1.257 101 L HN 0.428 nan 8.230 nan 0.000 0.424 102 F N 0.063 119.888 119.950 -0.209 0.000 2.532 102 F HA 0.622 5.164 4.527 0.026 0.000 0.321 102 F C 0.922 176.690 175.800 -0.054 0.000 1.089 102 F CA -0.607 57.312 58.000 -0.135 0.000 0.926 102 F CB 2.070 40.974 39.000 -0.160 0.000 1.168 102 F HN 0.471 nan 8.300 nan 0.000 0.459 103 G N 0.775 109.714 108.800 0.232 0.000 2.599 103 G HA2 0.098 4.064 3.960 0.009 0.000 0.264 103 G HA3 0.098 4.064 3.960 0.009 0.000 0.264 103 G C 0.271 175.328 174.900 0.261 0.000 1.200 103 G CA -0.471 44.732 45.100 0.172 0.000 0.896 103 G HN 0.712 nan 8.290 nan 0.000 0.536 104 D N 0.124 120.630 120.400 0.178 0.000 2.371 104 D HA 0.156 4.801 4.640 0.009 0.000 0.221 104 D C 1.645 178.053 176.300 0.181 0.000 0.986 104 D CA 1.424 55.531 54.000 0.179 0.000 0.899 104 D CB 0.245 41.106 40.800 0.102 0.000 0.902 104 D HN 0.850 nan 8.370 nan 0.000 0.530 105 G N 1.062 109.903 108.800 0.069 0.000 2.548 105 G HA2 -0.178 3.788 3.960 0.009 0.000 0.208 105 G HA3 -0.178 3.788 3.960 0.009 0.000 0.208 105 G C -0.678 174.130 174.900 -0.152 0.000 1.308 105 G CA -0.600 44.282 45.100 -0.363 0.000 0.924 105 G HN 0.322 nan 8.290 nan 0.000 0.540 106 R N -1.093 119.429 120.500 0.037 0.000 2.510 106 R HA 0.669 5.015 4.340 0.009 0.000 0.287 106 R C -1.355 175.002 176.300 0.094 0.000 1.084 106 R CA -0.686 55.455 56.100 0.070 0.000 0.934 106 R CB 1.125 31.441 30.300 0.027 0.000 1.201 106 R HN 1.320 nan 8.270 nan 0.000 0.431 107 L N 3.098 124.429 121.223 0.180 0.000 2.292 107 L HA 0.648 4.993 4.340 0.009 0.000 0.284 107 L C -0.902 176.035 176.870 0.112 0.000 1.065 107 L CA 0.500 55.416 54.840 0.127 0.000 0.806 107 L CB 1.896 44.053 42.059 0.164 0.000 1.175 107 L HN 0.747 nan 8.230 nan 0.000 0.431 108 T N 4.555 119.143 114.554 0.057 0.000 2.807 108 T HA 0.565 4.921 4.350 0.009 0.000 0.279 108 T C -0.847 173.892 174.700 0.065 0.000 0.993 108 T CA -0.376 61.755 62.100 0.051 0.000 0.970 108 T CB 1.456 70.318 68.868 -0.010 0.000 0.950 108 T HN 0.338 nan 8.240 nan 0.000 0.441 109 V N 5.211 125.189 119.914 0.108 0.000 2.334 109 V HA 0.321 4.447 4.120 0.009 0.000 0.281 109 V C 0.165 176.367 176.094 0.180 0.000 1.016 109 V CA -0.801 61.567 62.300 0.112 0.000 0.832 109 V CB 1.136 33.022 31.823 0.106 0.000 0.999 109 V HN 0.782 nan 8.190 nan 0.000 0.439 110 L N 4.903 126.229 121.223 0.171 0.000 2.505 110 L HA 0.226 4.571 4.340 0.009 0.000 0.279 110 L C 1.598 178.592 176.870 0.206 0.000 1.211 110 L CA 0.215 55.221 54.840 0.278 0.000 1.059 110 L CB -0.043 42.135 42.059 0.199 0.000 1.340 110 L HN 0.814 nan 8.230 nan 0.000 0.447 111 G N 2.886 111.797 108.800 0.186 0.000 3.042 111 G HA2 0.075 4.040 3.960 0.009 0.000 0.212 111 G HA3 0.075 4.040 3.960 0.009 0.000 0.212 111 G C 0.406 175.227 174.900 -0.131 0.000 1.166 111 G CA 0.030 45.139 45.100 0.016 0.000 0.767 111 G HN 0.658 nan 8.290 nan 0.000 0.546 112 Q N -0.793 118.842 119.800 -0.275 0.000 2.534 112 Q HA 0.504 4.850 4.340 0.009 0.000 0.290 112 Q C -3.276 172.633 176.000 -0.153 0.000 0.991 112 Q CA -1.988 53.622 55.803 -0.323 0.000 0.783 112 Q CB 1.160 29.571 28.738 -0.546 0.000 1.470 112 Q HN -0.133 nan 8.270 nan 0.000 0.406 113 P HA -0.006 nan 4.420 nan 0.000 0.268 113 P C -1.088 176.340 177.300 0.214 0.000 1.208 113 P CA -0.179 62.967 63.100 0.076 0.000 0.777 113 P CB 0.472 32.196 31.700 0.041 0.000 0.875 114 K N 1.615 122.162 120.400 0.246 0.000 2.401 114 K HA 0.427 4.752 4.320 0.009 0.000 0.278 114 K C -0.821 175.938 176.600 0.264 0.000 1.018 114 K CA -0.216 56.261 56.287 0.318 0.000 0.981 114 K CB 0.018 32.650 32.500 0.219 0.000 0.933 114 K HN 0.499 nan 8.250 nan 0.000 0.477 115 A N 3.339 126.348 122.820 0.315 0.000 2.353 115 A HA 0.614 4.940 4.320 0.009 0.000 0.299 115 A C -0.790 176.850 177.584 0.094 0.000 1.089 115 A CA -0.746 51.403 52.037 0.186 0.000 0.736 115 A CB 1.427 20.528 19.000 0.168 0.000 1.195 115 A HN 0.853 nan 8.150 nan 0.000 0.447 116 A N 4.249 127.105 122.820 0.060 0.000 2.407 116 A HA 0.658 4.984 4.320 0.009 0.000 0.248 116 A C -2.125 175.420 177.584 -0.064 0.000 1.082 116 A CA -1.071 50.954 52.037 -0.021 0.000 0.785 116 A CB -0.309 18.711 19.000 0.033 0.000 1.020 116 A HN 0.621 nan 8.150 nan 0.000 0.489 117 P HA 0.233 nan 4.420 nan 0.000 0.278 117 P C -0.572 176.714 177.300 -0.024 0.000 1.238 117 P CA -0.203 62.867 63.100 -0.051 0.000 0.794 117 P CB 1.153 32.688 31.700 -0.276 0.000 0.955 118 S N 0.768 116.485 115.700 0.028 0.000 2.462 118 S HA 0.414 4.889 4.470 0.009 0.000 0.294 118 S C -0.083 174.506 174.600 -0.017 0.000 1.144 118 S CA -0.572 57.628 58.200 0.001 0.000 1.088 118 S CB 0.791 64.001 63.200 0.018 0.000 1.009 118 S HN 0.219 nan 8.310 nan 0.000 0.484 119 V N 3.322 123.202 119.914 -0.057 0.000 2.448 119 V HA 0.540 4.666 4.120 0.009 0.000 0.295 119 V C -0.194 175.831 176.094 -0.115 0.000 1.025 119 V CA -0.569 61.678 62.300 -0.088 0.000 0.859 119 V CB 1.945 33.693 31.823 -0.125 0.000 0.988 119 V HN 0.895 nan 8.190 nan 0.000 0.431 120 T N 6.044 120.512 114.554 -0.142 0.000 2.840 120 T HA 0.549 4.905 4.350 0.009 0.000 0.287 120 T C -0.897 173.594 174.700 -0.350 0.000 0.991 120 T CA -0.295 61.640 62.100 -0.275 0.000 0.964 120 T CB 1.369 70.048 68.868 -0.315 0.000 0.954 120 T HN 0.386 nan 8.240 nan 0.000 0.438 121 L N 4.464 125.474 121.223 -0.355 0.000 2.287 121 L HA 0.679 5.024 4.340 0.009 0.000 0.287 121 L C -1.573 175.128 176.870 -0.282 0.000 1.022 121 L CA -0.731 53.981 54.840 -0.214 0.000 0.814 121 L CB 0.149 42.158 42.059 -0.083 0.000 1.217 121 L HN 0.499 nan 8.230 nan 0.000 0.420 122 F N 7.023 126.992 119.950 0.031 0.000 2.415 122 F HA 0.602 5.133 4.527 0.007 0.000 0.348 122 F C -1.793 173.987 175.800 -0.034 0.000 1.119 122 F CA -1.723 56.282 58.000 0.009 0.000 1.069 122 F CB 0.946 39.943 39.000 -0.005 0.000 1.124 122 F HN 0.442 nan 8.300 nan 0.000 0.472 123 P HA 0.275 nan 4.420 nan 0.000 0.279 123 P C -2.755 174.411 177.300 -0.223 0.000 1.276 123 P CA -1.884 61.137 63.100 -0.132 0.000 0.801 123 P CB 0.280 32.022 31.700 0.069 0.000 1.127 124 P HA 0.026 nan 4.420 nan 0.000 0.266 124 P C 0.230 177.429 177.300 -0.170 0.000 1.195 124 P CA 0.371 63.233 63.100 -0.397 0.000 0.768 124 P CB 0.077 31.390 31.700 -0.646 0.000 0.838 125 S N 0.789 116.427 115.700 -0.103 0.000 2.603 125 S HA 0.099 4.575 4.470 0.009 0.000 0.268 125 S C 1.461 176.048 174.600 -0.021 0.000 1.317 125 S CA 0.131 58.307 58.200 -0.040 0.000 1.012 125 S CB 0.512 63.686 63.200 -0.043 0.000 0.926 125 S HN 0.489 nan 8.310 nan 0.000 0.539 126 S N 1.123 116.831 115.700 0.013 0.000 2.399 126 S HA -0.173 4.302 4.470 0.009 0.000 0.231 126 S C 1.325 175.931 174.600 0.010 0.000 1.022 126 S CA 1.181 59.398 58.200 0.028 0.000 0.983 126 S CB -0.760 62.462 63.200 0.038 0.000 0.803 126 S HN 0.801 nan 8.310 nan 0.000 0.480 127 E N 1.572 121.769 120.200 -0.004 0.000 2.077 127 E HA -0.097 4.259 4.350 0.009 0.000 0.193 127 E C 2.104 178.692 176.600 -0.021 0.000 0.989 127 E CA 1.367 57.761 56.400 -0.011 0.000 0.800 127 E CB -0.267 29.423 29.700 -0.017 0.000 0.746 127 E HN 0.815 nan 8.360 nan 0.000 0.452 128 E N 0.467 120.645 120.200 -0.037 0.000 2.072 128 E HA -0.165 4.190 4.350 0.009 0.000 0.191 128 E C 1.929 178.505 176.600 -0.039 0.000 0.985 128 E CA 0.702 57.072 56.400 -0.050 0.000 0.801 128 E CB -0.036 29.616 29.700 -0.080 0.000 0.750 128 E HN 0.217 nan 8.360 nan 0.000 0.452 129 L N 0.540 121.746 121.223 -0.028 0.000 2.083 129 L HA -0.201 4.145 4.340 0.009 0.000 0.209 129 L C 2.497 179.376 176.870 0.016 0.000 1.083 129 L CA 1.245 56.088 54.840 0.004 0.000 0.752 129 L CB -0.300 41.786 42.059 0.045 0.000 0.899 129 L HN 0.218 nan 8.230 nan 0.000 0.433 130 Q N -0.476 119.330 119.800 0.011 0.000 2.436 130 Q HA -0.029 4.317 4.340 0.009 0.000 0.209 130 Q C 1.705 177.707 176.000 0.003 0.000 0.965 130 Q CA 0.882 56.692 55.803 0.012 0.000 0.910 130 Q CB 0.022 28.766 28.738 0.011 0.000 0.980 130 Q HN 0.491 nan 8.270 nan 0.000 0.491 131 A N 0.530 123.346 122.820 -0.006 0.000 2.423 131 A HA 0.131 4.456 4.320 0.009 0.000 0.246 131 A C -0.044 177.533 177.584 -0.012 0.000 1.278 131 A CA -0.272 51.758 52.037 -0.012 0.000 0.903 131 A CB 0.091 19.077 19.000 -0.022 0.000 0.997 131 A HN 0.364 nan 8.150 nan 0.000 0.510 132 N N -0.721 117.977 118.700 -0.003 0.000 2.747 132 N HA -0.124 4.622 4.740 0.009 0.000 0.249 132 N C -0.673 174.831 175.510 -0.010 0.000 1.107 132 N CA 1.343 54.395 53.050 0.002 0.000 0.707 132 N CB -0.630 37.859 38.487 0.003 0.000 1.054 132 N HN 0.472 nan 8.380 nan 0.000 0.555 133 K N -0.534 119.851 120.400 -0.026 0.000 2.466 133 K HA 0.937 5.262 4.320 0.009 0.000 0.260 133 K C -0.756 175.796 176.600 -0.080 0.000 1.011 133 K CA -0.530 55.727 56.287 -0.050 0.000 0.871 133 K CB 2.105 34.569 32.500 -0.060 0.000 1.404 133 K HN 0.052 nan 8.250 nan 0.000 0.450 134 A N 0.560 123.307 122.820 -0.122 0.000 2.488 134 A HA 0.658 4.984 4.320 0.009 0.000 0.295 134 A C -1.264 176.171 177.584 -0.247 0.000 1.045 134 A CA -0.515 51.393 52.037 -0.216 0.000 0.703 134 A CB 1.382 20.240 19.000 -0.238 0.000 1.271 134 A HN 0.458 nan 8.150 nan 0.000 0.400 135 T N 2.835 117.225 114.554 -0.272 0.000 2.928 135 T HA 0.543 4.898 4.350 0.009 0.000 0.296 135 T C -0.665 173.891 174.700 -0.240 0.000 1.000 135 T CA -0.323 61.644 62.100 -0.222 0.000 0.989 135 T CB 0.923 69.728 68.868 -0.105 0.000 1.005 135 T HN 0.517 nan 8.240 nan 0.000 0.442 136 L N 2.834 123.898 121.223 -0.265 0.000 2.307 136 L HA 0.723 5.068 4.340 0.009 0.000 0.282 136 L C -0.501 176.403 176.870 0.058 0.000 1.051 136 L CA -1.069 53.682 54.840 -0.149 0.000 0.804 136 L CB 1.424 43.382 42.059 -0.169 0.000 1.197 136 L HN 0.326 nan 8.230 nan 0.000 0.431 137 V N 2.217 122.240 119.914 0.181 0.000 2.378 137 V HA 0.212 4.338 4.120 0.009 0.000 0.288 137 V C -0.425 175.817 176.094 0.246 0.000 1.016 137 V CA -0.571 61.820 62.300 0.152 0.000 0.840 137 V CB 1.834 33.726 31.823 0.115 0.000 0.994 137 V HN 0.877 nan 8.190 nan 0.000 0.431 138 c N 7.649 126.350 118.600 0.167 0.000 2.239 138 c HA 0.602 5.177 4.570 0.009 0.000 0.323 138 c C -0.083 174.006 174.090 -0.001 0.000 1.205 138 c CA -0.593 55.766 56.329 0.050 0.000 1.584 138 c CB -1.084 41.363 42.510 -0.106 0.000 2.201 138 c HN 0.823 nan 8.230 nan 0.000 0.475 139 L N 7.640 128.895 121.223 0.053 0.000 2.264 139 L HA 0.547 4.892 4.340 0.009 0.000 0.289 139 L C -0.193 176.704 176.870 0.045 0.000 1.044 139 L CA -0.197 54.691 54.840 0.079 0.000 0.807 139 L CB 0.993 43.174 42.059 0.203 0.000 1.192 139 L HN 0.547 nan 8.230 nan 0.000 0.425 140 I N 3.042 123.660 120.570 0.079 0.000 2.378 140 I HA 0.439 4.614 4.170 0.009 0.000 0.291 140 I C 0.118 176.413 176.117 0.296 0.000 0.992 140 I CA -0.082 61.284 61.300 0.110 0.000 1.154 140 I CB 1.849 39.861 38.000 0.020 0.000 1.315 140 I HN 0.662 nan 8.210 nan 0.000 0.448 141 S N 2.647 118.512 115.700 0.274 0.000 2.685 141 S HA 0.464 4.939 4.470 0.009 0.000 0.282 141 S C -0.613 174.125 174.600 0.230 0.000 1.159 141 S CA -0.790 57.554 58.200 0.241 0.000 0.833 141 S CB 1.988 65.254 63.200 0.109 0.000 1.151 141 S HN 0.708 nan 8.310 nan 0.000 0.485 142 D N 0.276 120.713 120.400 0.062 0.000 2.708 142 D HA -0.136 4.510 4.640 0.009 0.000 0.236 142 D C -0.388 175.970 176.300 0.097 0.000 1.146 142 D CA 1.478 55.496 54.000 0.031 0.000 0.662 142 D CB -1.813 39.013 40.800 0.042 0.000 1.059 142 D HN 0.575 nan 8.370 nan 0.000 0.428 143 F N -1.269 118.693 119.950 0.019 0.000 2.556 143 F HA 0.769 5.297 4.527 0.002 0.000 0.327 143 F C -0.619 175.284 175.800 0.173 0.000 1.059 143 F CA -1.468 56.483 58.000 -0.081 0.000 0.953 143 F CB 1.483 40.242 39.000 -0.402 0.000 1.227 143 F HN -0.109 nan 8.300 nan 0.000 0.478 144 Y N 1.567 122.024 120.300 0.261 0.000 2.480 144 Y HA 0.519 5.075 4.550 0.010 0.000 0.329 144 Y C -3.057 173.119 175.900 0.460 0.000 1.127 144 Y CA -2.421 55.880 58.100 0.336 0.000 1.037 144 Y CB 2.396 40.984 38.460 0.214 0.000 1.320 144 Y HN 0.436 nan 8.280 nan 0.000 0.446 145 P HA 0.198 nan 4.420 nan 0.000 0.274 145 P C -0.210 176.889 177.300 -0.335 0.000 1.260 145 P CA 0.025 62.532 63.100 -0.989 0.000 0.793 145 P CB 0.685 31.994 31.700 -0.651 0.000 1.048 146 G N -0.268 108.069 108.800 -0.772 0.000 3.316 146 G HA2 0.461 4.426 3.960 0.009 0.000 0.255 146 G HA3 0.461 4.426 3.960 0.009 0.000 0.255 146 G C -0.400 174.362 174.900 -0.231 0.000 0.880 146 G CA 0.108 44.669 45.100 -0.898 0.000 1.956 146 G HN 0.614 nan 8.290 nan 0.000 0.634 147 A N 0.233 123.105 122.820 0.087 0.000 2.488 147 A HA 0.787 5.113 4.320 0.009 0.000 0.295 147 A C -0.663 176.927 177.584 0.010 0.000 1.045 147 A CA -0.278 51.772 52.037 0.022 0.000 0.703 147 A CB 1.558 20.510 19.000 -0.081 0.000 1.271 147 A HN 1.525 nan 8.150 nan 0.000 0.400 148 V N -1.063 118.820 119.914 -0.051 0.000 3.232 148 V HA 0.981 5.107 4.120 0.009 0.000 0.303 148 V C -0.419 175.622 176.094 -0.089 0.000 1.311 148 V CA -0.196 62.024 62.300 -0.134 0.000 1.061 148 V CB 1.473 33.094 31.823 -0.336 0.000 1.085 148 V HN 1.638 nan 8.190 nan 0.000 0.447 149 T N -0.789 113.708 114.554 -0.095 0.000 2.893 149 T HA 0.870 5.225 4.350 0.009 0.000 0.291 149 T C -0.818 173.833 174.700 -0.082 0.000 1.028 149 T CA -0.773 61.291 62.100 -0.060 0.000 0.995 149 T CB 1.680 70.520 68.868 -0.046 0.000 1.051 149 T HN 1.185 nan 8.240 nan 0.000 0.470 150 V N 1.077 120.960 119.914 -0.053 0.000 2.656 150 V HA 0.853 4.979 4.120 0.009 0.000 0.307 150 V C -0.086 175.972 176.094 -0.060 0.000 1.051 150 V CA -1.010 61.227 62.300 -0.105 0.000 0.893 150 V CB 1.510 33.276 31.823 -0.096 0.000 0.999 150 V HN 1.357 nan 8.190 nan 0.000 0.426 151 A N 3.651 126.386 122.820 -0.143 0.000 2.356 151 A HA 0.854 5.179 4.320 0.009 0.000 0.310 151 A C -1.614 175.900 177.584 -0.117 0.000 1.075 151 A CA -0.489 51.523 52.037 -0.041 0.000 0.746 151 A CB 0.915 19.897 19.000 -0.029 0.000 1.221 151 A HN 0.781 nan 8.150 nan 0.000 0.443 152 W N 1.378 122.697 121.300 0.031 0.000 2.578 152 W HA 0.656 5.318 4.660 0.003 0.000 0.346 152 W C 0.122 176.671 176.519 0.050 0.000 1.075 152 W CA -0.241 57.139 57.345 0.057 0.000 1.233 152 W CB 1.866 31.376 29.460 0.084 0.000 1.358 152 W HN 0.523 nan 8.180 nan 0.000 0.574 153 K N 1.752 122.339 120.400 0.311 0.000 2.468 153 K HA 0.724 5.049 4.320 0.009 0.000 0.252 153 K C -1.077 175.541 176.600 0.031 0.000 0.932 153 K CA -1.071 55.300 56.287 0.139 0.000 0.794 153 K CB 2.179 34.714 32.500 0.058 0.000 1.241 153 K HN 0.444 nan 8.250 nan 0.000 0.428 154 A N 3.206 125.931 122.820 -0.158 0.000 2.256 154 A HA 0.455 4.780 4.320 0.009 0.000 0.317 154 A C -0.231 177.180 177.584 -0.288 0.000 1.318 154 A CA -0.075 51.556 52.037 -0.677 0.000 0.894 154 A CB 0.075 18.691 19.000 -0.641 0.000 1.165 154 A HN 0.901 nan 8.150 nan 0.000 0.525 155 D N 1.347 121.585 120.400 -0.271 0.000 4.100 155 D HA -0.203 4.442 4.640 0.009 0.000 0.138 155 D C 1.197 177.468 176.300 -0.048 0.000 0.819 155 D CA 2.302 56.258 54.000 -0.074 0.000 1.117 155 D CB -1.093 39.716 40.800 0.014 0.000 0.537 155 D HN 0.508 nan 8.370 nan 0.000 0.539 156 S N -0.944 114.745 115.700 -0.020 0.000 2.559 156 S HA 0.253 4.729 4.470 0.009 0.000 0.226 156 S C 0.240 174.842 174.600 0.002 0.000 1.000 156 S CA 0.472 58.667 58.200 -0.009 0.000 0.948 156 S CB 0.415 63.611 63.200 -0.006 0.000 0.870 156 S HN 0.525 nan 8.310 nan 0.000 0.497 157 S N 2.427 118.130 115.700 0.005 0.000 2.585 157 S HA 0.557 5.033 4.470 0.009 0.000 0.277 157 S C -3.134 171.486 174.600 0.034 0.000 1.241 157 S CA -1.570 56.643 58.200 0.021 0.000 1.041 157 S CB 0.763 63.982 63.200 0.031 0.000 0.987 157 S HN -0.097 nan 8.310 nan 0.000 0.512 158 P HA 0.297 nan 4.420 nan 0.000 0.271 158 P C -0.986 176.366 177.300 0.086 0.000 1.216 158 P CA -0.412 62.730 63.100 0.071 0.000 0.776 158 P CB 0.762 32.497 31.700 0.058 0.000 0.881 159 V N 4.225 124.217 119.914 0.130 0.000 2.525 159 V HA 0.305 4.431 4.120 0.009 0.000 0.299 159 V C 0.250 176.422 176.094 0.130 0.000 1.034 159 V CA -0.374 61.999 62.300 0.122 0.000 0.863 159 V CB 1.603 33.510 31.823 0.141 0.000 0.999 159 V HN 0.386 nan 8.190 nan 0.000 0.423 160 K N 4.237 124.688 120.400 0.084 0.000 2.399 160 K HA 0.447 4.773 4.320 0.009 0.000 0.196 160 K C 0.747 177.366 176.600 0.032 0.000 1.103 160 K CA 0.736 57.068 56.287 0.074 0.000 0.986 160 K CB 1.143 33.682 32.500 0.066 0.000 0.952 160 K HN 0.761 nan 8.250 nan 0.000 0.541 161 A N 0.632 123.464 122.820 0.019 0.000 2.462 161 A HA 0.456 4.781 4.320 0.009 0.000 0.243 161 A C 1.034 178.591 177.584 -0.045 0.000 1.076 161 A CA 0.861 52.896 52.037 -0.004 0.000 0.773 161 A CB -0.291 18.713 19.000 0.006 0.000 1.010 161 A HN 0.484 nan 8.150 nan 0.000 0.493 162 G N 0.668 109.435 108.800 -0.055 0.000 2.153 162 G HA2 -0.137 3.829 3.960 0.009 0.000 0.252 162 G HA3 -0.137 3.829 3.960 0.009 0.000 0.252 162 G C 0.092 174.905 174.900 -0.144 0.000 0.994 162 G CA 0.275 45.317 45.100 -0.097 0.000 0.698 162 G HN 1.353 nan 8.290 nan 0.000 0.521 163 V N -0.199 119.654 119.914 -0.102 0.000 2.472 163 V HA 0.771 4.896 4.120 0.009 0.000 0.290 163 V C 0.060 176.167 176.094 0.021 0.000 1.037 163 V CA -0.540 61.704 62.300 -0.094 0.000 0.908 163 V CB 1.853 33.668 31.823 -0.014 0.000 0.985 163 V HN 0.322 nan 8.190 nan 0.000 0.454 164 E N 1.694 121.951 120.200 0.095 0.000 2.290 164 E HA 0.677 5.033 4.350 0.009 0.000 0.274 164 E C -1.103 175.653 176.600 0.259 0.000 0.889 164 E CA -0.273 56.215 56.400 0.146 0.000 0.760 164 E CB 2.297 32.056 29.700 0.098 0.000 1.206 164 E HN 0.725 nan 8.360 nan 0.000 0.419 165 T N 1.914 116.592 114.554 0.206 0.000 2.912 165 T HA 0.545 4.900 4.350 0.009 0.000 0.299 165 T C -0.562 174.238 174.700 0.168 0.000 1.052 165 T CA -0.909 61.313 62.100 0.204 0.000 0.996 165 T CB 1.378 70.346 68.868 0.166 0.000 1.070 165 T HN 0.525 nan 8.240 nan 0.000 0.465 166 T N 0.002 114.660 114.554 0.174 0.000 2.899 166 T HA 0.507 4.862 4.350 0.009 0.000 0.284 166 T C 0.250 175.029 174.700 0.132 0.000 1.004 166 T CA -0.674 61.517 62.100 0.150 0.000 1.043 166 T CB 0.647 69.614 68.868 0.166 0.000 1.013 166 T HN 0.416 nan 8.240 nan 0.000 0.518 167 T N 4.240 118.863 114.554 0.116 0.000 2.884 167 T HA 0.346 4.702 4.350 0.009 0.000 0.298 167 T C -2.138 172.652 174.700 0.150 0.000 0.998 167 T CA -0.729 61.437 62.100 0.111 0.000 1.124 167 T CB 0.352 69.271 68.868 0.085 0.000 0.931 167 T HN 0.595 nan 8.240 nan 0.000 0.531 168 P HA 0.061 nan 4.420 nan 0.000 0.262 168 P C -0.598 176.877 177.300 0.291 0.000 1.182 168 P CA -0.142 63.122 63.100 0.273 0.000 0.761 168 P CB 0.317 32.204 31.700 0.312 0.000 0.795 169 S N 2.018 117.874 115.700 0.259 0.000 2.537 169 S HA 0.433 4.909 4.470 0.009 0.000 0.301 169 S C -0.225 174.390 174.600 0.024 0.000 1.092 169 S CA -1.092 57.212 58.200 0.173 0.000 1.048 169 S CB 1.928 65.181 63.200 0.089 0.000 1.053 169 S HN 0.428 nan 8.310 nan 0.000 0.501 170 K N 1.459 121.755 120.400 -0.173 0.000 2.350 170 K HA 0.150 4.475 4.320 0.009 0.000 0.279 170 K C -0.024 176.412 176.600 -0.274 0.000 1.027 170 K CA -0.114 55.863 56.287 -0.516 0.000 0.969 170 K CB 0.431 32.631 32.500 -0.500 0.000 0.954 170 K HN 0.704 nan 8.250 nan 0.000 0.474 171 Q N 1.107 120.734 119.800 -0.290 0.000 2.185 171 Q HA 0.134 4.479 4.340 0.009 0.000 0.225 171 Q C 1.018 176.935 176.000 -0.140 0.000 0.983 171 Q CA -0.572 55.133 55.803 -0.163 0.000 0.950 171 Q CB 1.285 29.939 28.738 -0.141 0.000 1.176 171 Q HN 0.691 nan 8.270 nan 0.000 0.510 172 S N 0.681 116.328 115.700 -0.090 0.000 2.419 172 S HA -0.167 4.308 4.470 0.009 0.000 0.235 172 S C 1.163 175.716 174.600 -0.078 0.000 1.019 172 S CA 1.673 59.830 58.200 -0.072 0.000 0.982 172 S CB -0.485 62.687 63.200 -0.047 0.000 0.789 172 S HN 0.708 nan 8.310 nan 0.000 0.490 173 N N 0.496 119.145 118.700 -0.086 0.000 2.370 173 N HA 0.140 4.886 4.740 0.009 0.000 0.198 173 N C 0.076 175.521 175.510 -0.108 0.000 1.156 173 N CA 0.258 53.260 53.050 -0.081 0.000 0.839 173 N CB -0.282 38.167 38.487 -0.063 0.000 0.989 173 N HN 0.389 nan 8.380 nan 0.000 0.468 174 N N -0.972 117.639 118.700 -0.148 0.000 2.965 174 N HA -0.167 4.578 4.740 0.009 0.000 0.232 174 N C -0.736 174.629 175.510 -0.242 0.000 0.913 174 N CA 0.849 53.786 53.050 -0.189 0.000 0.981 174 N CB -0.626 37.778 38.487 -0.138 0.000 1.077 174 N HN 0.400 nan 8.380 nan 0.000 0.589 175 K N -0.126 120.150 120.400 -0.207 0.000 2.362 175 K HA 0.431 4.756 4.320 0.009 0.000 0.245 175 K C -0.513 175.851 176.600 -0.393 0.000 1.040 175 K CA -0.168 56.030 56.287 -0.148 0.000 0.961 175 K CB 0.430 32.888 32.500 -0.070 0.000 1.252 175 K HN -0.015 nan 8.250 nan 0.000 0.503 176 Y N -0.673 119.364 120.300 -0.438 0.000 2.567 176 Y HA 0.559 5.110 4.550 0.001 0.000 0.333 176 Y C -0.067 175.263 175.900 -0.950 0.000 1.106 176 Y CA -0.715 56.953 58.100 -0.720 0.000 1.157 176 Y CB 2.032 39.935 38.460 -0.927 0.000 1.277 176 Y HN 0.582 nan 8.280 nan 0.000 0.490 177 A N 0.688 123.319 122.820 -0.316 0.000 2.515 177 A HA 0.982 5.307 4.320 0.009 0.000 0.296 177 A C -1.525 176.224 177.584 0.274 0.000 1.094 177 A CA -0.241 51.816 52.037 0.035 0.000 0.718 177 A CB 1.427 20.450 19.000 0.037 0.000 1.307 177 A HN 1.026 nan 8.150 nan 0.000 0.408 178 A N 0.082 123.128 122.820 0.376 0.000 2.609 178 A HA 0.917 5.242 4.320 0.009 0.000 0.291 178 A C -0.441 177.235 177.584 0.155 0.000 1.096 178 A CA 0.153 52.358 52.037 0.280 0.000 0.684 178 A CB 1.171 20.372 19.000 0.334 0.000 1.282 178 A HN 2.350 nan 8.150 nan 0.000 0.412 179 S N -0.264 115.495 115.700 0.098 0.000 2.549 179 S HA 0.869 5.345 4.470 0.009 0.000 0.280 179 S C -0.623 173.949 174.600 -0.046 0.000 1.109 179 S CA -0.321 57.865 58.200 -0.024 0.000 0.905 179 S CB 1.710 64.869 63.200 -0.068 0.000 1.081 179 S HN 1.775 nan 8.310 nan 0.000 0.477 180 S N 0.791 116.408 115.700 -0.138 0.000 2.541 180 S HA 0.766 5.242 4.470 0.009 0.000 0.280 180 S C -2.073 172.535 174.600 0.014 0.000 1.112 180 S CA -0.564 57.694 58.200 0.097 0.000 0.925 180 S CB 0.717 64.109 63.200 0.319 0.000 1.067 180 S HN 0.650 nan 8.310 nan 0.000 0.479 181 Y N 2.296 122.725 120.300 0.215 0.000 2.462 181 Y HA 0.722 5.273 4.550 0.003 0.000 0.346 181 Y C -0.555 175.090 175.900 -0.426 0.000 0.976 181 Y CA -1.036 57.043 58.100 -0.034 0.000 1.044 181 Y CB 1.719 40.144 38.460 -0.058 0.000 1.230 181 Y HN 0.529 nan 8.280 nan 0.000 0.455 182 L N 2.215 123.074 121.223 -0.607 0.000 2.372 182 L HA 0.625 4.970 4.340 0.009 0.000 0.274 182 L C -0.885 175.706 176.870 -0.466 0.000 0.988 182 L CA -0.366 53.966 54.840 -0.847 0.000 0.833 182 L CB 1.500 42.620 42.059 -1.564 0.000 1.236 182 L HN 0.550 nan 8.230 nan 0.000 0.410 183 S N 5.987 121.502 115.700 -0.308 0.000 2.475 183 S HA 0.805 5.281 4.470 0.009 0.000 0.281 183 S C -0.364 174.114 174.600 -0.204 0.000 1.198 183 S CA -0.382 57.686 58.200 -0.221 0.000 1.063 183 S CB 0.583 63.691 63.200 -0.153 0.000 0.972 183 S HN 0.561 nan 8.310 nan 0.000 0.486 184 L N 1.695 122.801 121.223 -0.196 0.000 2.341 184 L HA 0.623 4.969 4.340 0.009 0.000 0.254 184 L C 0.340 177.171 176.870 -0.066 0.000 1.040 184 L CA -1.093 53.668 54.840 -0.131 0.000 0.837 184 L CB 2.185 44.122 42.059 -0.205 0.000 1.425 184 L HN 0.605 nan 8.230 nan 0.000 0.414 185 T N -3.672 110.887 114.554 0.008 0.000 2.918 185 T HA 0.368 4.724 4.350 0.009 0.000 0.283 185 T C -2.230 172.524 174.700 0.090 0.000 1.001 185 T CA -1.860 60.261 62.100 0.034 0.000 1.041 185 T CB 1.724 70.624 68.868 0.053 0.000 1.028 185 T HN 0.276 nan 8.240 nan 0.000 0.511 186 P HA -0.055 nan 4.420 nan 0.000 0.218 186 P C 1.197 178.618 177.300 0.200 0.000 1.148 186 P CA 0.909 64.107 63.100 0.163 0.000 0.822 186 P CB 0.088 31.855 31.700 0.111 0.000 0.784 187 E N -0.444 119.841 120.200 0.141 0.000 2.077 187 E HA -0.193 4.163 4.350 0.009 0.000 0.193 187 E C 2.137 178.847 176.600 0.183 0.000 0.989 187 E CA 1.284 57.761 56.400 0.128 0.000 0.800 187 E CB -0.818 28.937 29.700 0.091 0.000 0.746 187 E HN 0.392 nan 8.360 nan 0.000 0.452 188 Q N -0.584 119.357 119.800 0.234 0.000 2.046 188 Q HA -0.145 4.200 4.340 0.009 0.000 0.200 188 Q C 2.049 178.359 176.000 0.516 0.000 0.975 188 Q CA 1.209 57.237 55.803 0.375 0.000 0.836 188 Q CB -0.432 28.494 28.738 0.313 0.000 0.896 188 Q HN 0.497 nan 8.270 nan 0.000 0.428 189 W N 2.326 123.721 121.300 0.158 0.000 2.321 189 W HA -0.266 4.401 4.660 0.011 0.000 0.306 189 W C 1.956 178.603 176.519 0.213 0.000 1.217 189 W CA 1.524 58.944 57.345 0.125 0.000 1.257 189 W CB 0.004 29.456 29.460 -0.014 0.000 1.145 189 W HN 0.075 nan 8.180 nan 0.000 0.509 190 K N 0.240 120.664 120.400 0.040 0.000 2.155 190 K HA -0.103 4.222 4.320 0.009 0.000 0.203 190 K C 1.982 178.543 176.600 -0.066 0.000 1.052 190 K CA 1.732 57.947 56.287 -0.120 0.000 0.948 190 K CB -0.282 32.219 32.500 0.000 0.000 0.728 190 K HN -0.077 nan 8.250 nan 0.000 0.448 191 S N -0.193 115.534 115.700 0.044 0.000 2.489 191 S HA 0.004 4.479 4.470 0.009 0.000 0.228 191 S C -0.133 174.398 174.600 -0.115 0.000 0.995 191 S CA 0.308 58.491 58.200 -0.028 0.000 0.934 191 S CB -0.168 63.011 63.200 -0.035 0.000 0.771 191 S HN 0.365 nan 8.310 nan 0.000 0.522 192 H N 0.585 119.642 119.070 -0.022 0.000 2.496 192 H HA 0.370 4.932 4.556 0.010 0.000 0.342 192 H C 0.980 176.233 175.328 -0.125 0.000 1.170 192 H CA -0.269 55.733 56.048 -0.076 0.000 1.274 192 H CB 0.798 30.478 29.762 -0.138 0.000 1.538 192 H HN -0.075 nan 8.280 nan 0.000 0.542 193 K N 0.498 120.893 120.400 -0.008 0.000 2.228 193 K HA 0.043 4.368 4.320 0.009 0.000 0.202 193 K C -0.019 176.555 176.600 -0.044 0.000 1.051 193 K CA 0.968 57.226 56.287 -0.049 0.000 0.960 193 K CB 0.323 32.798 32.500 -0.041 0.000 0.743 193 K HN 0.635 nan 8.250 nan 0.000 0.458 194 S N -1.468 114.225 115.700 -0.013 0.000 2.627 194 S HA 0.407 4.882 4.470 0.009 0.000 0.268 194 S C -1.800 172.827 174.600 0.045 0.000 1.130 194 S CA -1.123 57.112 58.200 0.058 0.000 0.819 194 S CB 0.720 63.952 63.200 0.053 0.000 1.100 194 S HN 0.051 nan 8.310 nan 0.000 0.465 195 Y N 0.047 120.468 120.300 0.202 0.000 2.524 195 Y HA 0.767 5.322 4.550 0.009 0.000 0.347 195 Y C 0.048 176.085 175.900 0.227 0.000 1.005 195 Y CA -0.329 57.923 58.100 0.253 0.000 1.025 195 Y CB 2.843 41.537 38.460 0.390 0.000 1.275 195 Y HN 0.916 nan 8.280 nan 0.000 0.460 196 S N 0.886 116.781 115.700 0.324 0.000 2.570 196 S HA 0.530 5.006 4.470 0.009 0.000 0.286 196 S C -1.655 172.916 174.600 -0.048 0.000 1.099 196 S CA -0.710 57.565 58.200 0.125 0.000 0.913 196 S CB 1.875 65.096 63.200 0.036 0.000 1.085 196 S HN 0.719 nan 8.310 nan 0.000 0.480 197 c N 2.878 121.283 118.600 -0.325 0.000 2.316 197 c HA 0.638 5.214 4.570 0.009 0.000 0.324 197 c C -0.451 173.373 174.090 -0.442 0.000 1.226 197 c CA -0.267 55.593 56.329 -0.780 0.000 1.450 197 c CB -0.239 41.653 42.510 -1.029 0.000 2.123 197 c HN 0.950 nan 8.230 nan 0.000 0.454 198 Q N 4.800 124.373 119.800 -0.378 0.000 2.348 198 Q HA 0.662 5.008 4.340 0.009 0.000 0.265 198 Q C -1.301 174.560 176.000 -0.231 0.000 0.998 198 Q CA -0.374 55.289 55.803 -0.232 0.000 0.831 198 Q CB 1.484 30.134 28.738 -0.145 0.000 1.251 198 Q HN 0.725 nan 8.270 nan 0.000 0.456 199 V N 3.453 123.244 119.914 -0.205 0.000 2.472 199 V HA 0.454 4.579 4.120 0.009 0.000 0.290 199 V C -0.168 175.844 176.094 -0.137 0.000 1.037 199 V CA -0.494 61.690 62.300 -0.192 0.000 0.908 199 V CB 1.864 33.552 31.823 -0.225 0.000 0.985 199 V HN 0.809 nan 8.190 nan 0.000 0.454 200 T N 4.456 118.939 114.554 -0.119 0.000 2.770 200 T HA 0.387 4.742 4.350 0.009 0.000 0.283 200 T C -0.687 173.972 174.700 -0.067 0.000 0.988 200 T CA -0.230 61.821 62.100 -0.081 0.000 0.957 200 T CB 0.160 68.983 68.868 -0.074 0.000 0.930 200 T HN 0.750 nan 8.240 nan 0.000 0.443 201 H N 3.426 122.406 119.070 -0.151 0.000 2.727 201 H HA 0.177 4.737 4.556 0.006 0.000 0.330 201 H C -0.373 174.902 175.328 -0.088 0.000 0.986 201 H CA -0.382 55.572 56.048 -0.156 0.000 1.251 201 H CB 0.789 30.431 29.762 -0.199 0.000 1.493 201 H HN 0.613 nan 8.280 nan 0.000 0.515 202 E N 3.730 123.637 120.200 -0.488 0.000 2.297 202 E HA -0.208 4.147 4.350 0.009 0.000 0.228 202 E C 1.042 177.554 176.600 -0.147 0.000 1.213 202 E CA 1.154 57.355 56.400 -0.333 0.000 0.712 202 E CB -1.745 27.735 29.700 -0.368 0.000 1.202 202 E HN 1.152 nan 8.360 nan 0.000 0.376 203 G N -1.089 107.642 108.800 -0.114 0.000 2.212 203 G HA2 -0.371 3.595 3.960 0.009 0.000 0.266 203 G HA3 -0.371 3.595 3.960 0.009 0.000 0.266 203 G C 0.363 175.238 174.900 -0.043 0.000 0.978 203 G CA 0.683 45.743 45.100 -0.067 0.000 0.632 203 G HN 0.458 nan 8.290 nan 0.000 0.537 204 S N 0.751 116.434 115.700 -0.030 0.000 2.489 204 S HA 0.690 5.165 4.470 0.009 0.000 0.291 204 S C 0.354 174.945 174.600 -0.015 0.000 1.151 204 S CA 0.189 58.383 58.200 -0.010 0.000 1.082 204 S CB 1.843 65.052 63.200 0.016 0.000 1.019 204 S HN 1.054 nan 8.310 nan 0.000 0.492 205 T N -0.441 114.097 114.554 -0.028 0.000 2.902 205 T HA 0.759 5.114 4.350 0.009 0.000 0.283 205 T C -0.577 174.093 174.700 -0.050 0.000 1.009 205 T CA -0.688 61.385 62.100 -0.046 0.000 1.051 205 T CB 0.921 69.758 68.868 -0.052 0.000 0.999 205 T HN 0.283 nan 8.240 nan 0.000 0.474 206 V N 3.071 122.941 119.914 -0.074 0.000 2.569 206 V HA 0.580 4.705 4.120 0.009 0.000 0.301 206 V C -0.441 175.591 176.094 -0.104 0.000 1.044 206 V CA -0.848 61.406 62.300 -0.077 0.000 0.874 206 V CB 1.438 33.212 31.823 -0.082 0.000 1.002 206 V HN 1.151 nan 8.190 nan 0.000 0.424 207 E N 4.394 124.539 120.200 -0.093 0.000 2.343 207 E HA 0.807 5.163 4.350 0.009 0.000 0.270 207 E C -1.547 174.995 176.600 -0.096 0.000 0.895 207 E CA -1.214 55.119 56.400 -0.112 0.000 0.767 207 E CB 2.885 32.526 29.700 -0.098 0.000 1.248 207 E HN 0.273 nan 8.360 nan 0.000 0.440 208 K N 1.071 121.404 120.400 -0.112 0.000 2.426 208 K HA 0.537 4.862 4.320 0.009 0.000 0.251 208 K C -1.182 175.391 176.600 -0.044 0.000 0.941 208 K CA -0.840 55.398 56.287 -0.081 0.000 0.808 208 K CB 2.337 34.772 32.500 -0.108 0.000 1.265 208 K HN 0.715 nan 8.250 nan 0.000 0.432 209 T N 0.638 115.193 114.554 0.002 0.000 2.876 209 T HA 0.621 4.977 4.350 0.009 0.000 0.289 209 T C -0.553 174.212 174.700 0.108 0.000 1.014 209 T CA -0.745 61.394 62.100 0.065 0.000 0.986 209 T CB 1.647 70.544 68.868 0.049 0.000 1.021 209 T HN 0.393 nan 8.240 nan 0.000 0.458 210 V N -0.885 119.155 119.914 0.210 0.000 3.078 210 V HA 1.086 5.211 4.120 0.009 0.000 0.311 210 V C -0.817 175.478 176.094 0.336 0.000 1.138 210 V CA -1.271 61.196 62.300 0.278 0.000 1.007 210 V CB 1.472 33.507 31.823 0.353 0.000 1.045 210 V HN 1.213 nan 8.190 nan 0.000 0.432 211 A N 2.147 125.126 122.820 0.265 0.000 2.587 211 A HA 0.998 5.323 4.320 0.009 0.000 0.293 211 A C -3.177 174.351 177.584 -0.094 0.000 1.087 211 A CA -1.754 50.277 52.037 -0.009 0.000 0.692 211 A CB 1.448 20.431 19.000 -0.028 0.000 1.291 211 A HN 0.784 nan 8.150 nan 0.000 0.407 212 P HA 0.190 nan 4.420 nan 0.000 0.264 212 P C 0.278 177.566 177.300 -0.020 0.000 1.183 212 P CA 0.565 63.450 63.100 -0.358 0.000 0.763 212 P CB 0.392 31.727 31.700 -0.608 0.000 0.807 213 T N 0.000 114.635 114.554 0.135 0.000 3.816 213 T HA 0.000 4.355 4.350 0.009 0.000 0.228 213 T CA 0.000 62.164 62.100 0.107 0.000 1.349 213 T CB 0.000 68.952 68.868 0.141 0.000 0.612 213 T HN 0.000 nan 8.240 nan 0.000 0.658