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 3mls_1_N 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 0.000 174.493 174.600 -0.179 0.000 1.055 1 S CA 0.000 58.128 58.200 -0.121 0.000 1.107 1 S CB 0.000 63.181 63.200 -0.032 0.000 0.593 2 Y N 2.366 122.665 120.300 -0.002 0.000 2.844 2 Y HA 0.293 4.843 4.550 0.000 0.000 0.350 2 Y C -0.008 175.890 175.900 -0.003 0.000 1.277 2 Y CA -0.267 57.833 58.100 0.000 0.000 1.478 2 Y CB 0.024 38.486 38.460 0.003 0.000 1.346 2 Y HN 0.005 nan 8.280 nan 0.000 0.660 3 D N 1.519 121.980 120.400 0.102 0.000 2.312 3 D HA 0.386 5.026 4.640 0.000 0.000 0.248 3 D C -0.580 175.771 176.300 0.085 0.000 1.086 3 D CA -0.264 53.752 54.000 0.027 0.000 0.948 3 D CB 1.471 42.301 40.800 0.050 0.000 1.162 3 D HN 0.505 nan 8.370 nan 0.000 0.446 4 L N 1.264 122.499 121.223 0.021 0.000 2.325 4 L HA 0.288 4.628 4.340 0.000 0.000 0.281 4 L C -0.159 176.746 176.870 0.059 0.000 1.004 4 L CA -0.433 54.437 54.840 0.049 0.000 0.823 4 L CB 1.757 43.807 42.059 -0.015 0.000 1.236 4 L HN 0.144 nan 8.230 nan 0.000 0.415 5 T N 3.081 117.680 114.554 0.076 0.000 2.772 5 T HA 0.448 4.798 4.350 0.000 0.000 0.288 5 T C -0.548 174.206 174.700 0.090 0.000 0.994 5 T CA -0.628 61.517 62.100 0.075 0.000 0.951 5 T CB 1.268 70.177 68.868 0.069 0.000 0.933 5 T HN 0.578 nan 8.240 nan 0.000 0.447 6 Q N 2.732 122.588 119.800 0.094 0.000 2.397 6 Q HA 0.609 4.949 4.340 0.000 0.000 0.275 6 Q C -2.993 173.059 176.000 0.088 0.000 1.090 6 Q CA -2.656 53.218 55.803 0.119 0.000 0.809 6 Q CB 1.829 30.666 28.738 0.165 0.000 1.362 6 Q HN 0.253 nan 8.270 nan 0.000 0.431 7 P HA 0.041 nan 4.420 nan 0.000 0.268 7 P C -2.004 175.320 177.300 0.040 0.000 1.204 7 P CA -0.942 62.187 63.100 0.049 0.000 0.768 7 P CB 0.771 32.492 31.700 0.036 0.000 0.842 8 P HA -0.064 nan 4.420 nan 0.000 0.223 8 P C 0.624 177.930 177.300 0.009 0.000 1.151 8 P CA 0.978 64.089 63.100 0.018 0.000 0.787 8 P CB 0.534 32.244 31.700 0.017 0.000 0.788 12 S N 2.400 118.085 115.700 -0.025 0.000 2.513 12 S HA 0.947 5.417 4.470 0.000 0.000 0.299 12 S C -0.759 173.834 174.600 -0.012 0.000 1.087 12 S CA -0.665 57.526 58.200 -0.016 0.000 1.012 12 S CB 2.207 65.395 63.200 -0.020 0.000 1.044 12 S HN 0.615 nan 8.310 nan 0.000 0.485 13 V N 1.304 121.218 119.914 0.001 0.000 3.206 13 V HA 0.597 4.717 4.120 0.000 0.000 0.305 13 V C -0.734 175.375 176.094 0.024 0.000 1.257 13 V CA -0.667 61.634 62.300 0.001 0.000 1.057 13 V CB 2.757 34.569 31.823 -0.017 0.000 1.075 13 V HN 0.833 nan 8.190 nan 0.000 0.443 14 S N 2.952 118.665 115.700 0.021 0.000 2.537 14 S HA 0.577 5.047 4.470 0.000 0.000 0.301 14 S C -2.780 171.835 174.600 0.024 0.000 1.092 14 S CA -1.118 57.103 58.200 0.034 0.000 1.048 14 S CB 1.976 65.194 63.200 0.030 0.000 1.053 14 S HN 0.658 nan 8.310 nan 0.000 0.501 15 P HA 0.035 nan 4.420 nan 0.000 0.261 15 P C 0.880 178.185 177.300 0.008 0.000 1.165 15 P CA 1.205 64.316 63.100 0.019 0.000 0.759 15 P CB 0.015 31.727 31.700 0.021 0.000 0.772 16 G N 2.018 110.819 108.800 0.001 0.000 2.258 16 G HA2 -0.219 3.741 3.960 0.000 0.000 0.233 16 G HA3 -0.219 3.741 3.960 0.000 0.000 0.233 16 G C 0.249 175.142 174.900 -0.010 0.000 1.006 16 G CA -0.217 44.880 45.100 -0.005 0.000 0.620 16 G HN 0.594 nan 8.290 nan 0.000 0.511 17 Q N 0.570 120.365 119.800 -0.010 0.000 2.396 17 Q HA 0.506 4.846 4.340 0.000 0.000 0.221 17 Q C -0.242 175.741 176.000 -0.028 0.000 1.025 17 Q CA 0.468 56.262 55.803 -0.016 0.000 0.946 17 Q CB 0.532 29.263 28.738 -0.012 0.000 1.224 17 Q HN 0.233 nan 8.270 nan 0.000 0.539 18 T N 0.970 115.503 114.554 -0.035 0.000 2.767 18 T HA 0.487 4.837 4.350 0.000 0.000 0.288 18 T C -0.660 174.002 174.700 -0.064 0.000 0.963 18 T CA -0.527 61.542 62.100 -0.051 0.000 1.019 18 T CB 0.976 69.815 68.868 -0.048 0.000 0.923 18 T HN 0.582 nan 8.240 nan 0.000 0.468 19 A N 2.740 125.506 122.820 -0.090 0.000 2.312 19 A HA 0.751 5.071 4.320 0.000 0.000 0.326 19 A C 0.157 177.654 177.584 -0.146 0.000 1.172 19 A CA -0.686 51.283 52.037 -0.114 0.000 0.821 19 A CB 1.053 19.969 19.000 -0.140 0.000 1.166 19 A HN 0.659 nan 8.150 nan 0.000 0.493 20 S N 1.769 117.391 115.700 -0.131 0.000 2.605 20 S HA 0.665 5.135 4.470 0.000 0.000 0.308 20 S C -0.958 173.562 174.600 -0.133 0.000 1.113 20 S CA -0.476 57.644 58.200 -0.135 0.000 1.049 20 S CB 0.111 63.262 63.200 -0.081 0.000 1.001 20 S HN 0.511 nan 8.310 nan 0.000 0.480 21 I N 4.617 125.074 120.570 -0.188 0.000 2.411 21 I HA 0.335 4.505 4.170 0.000 0.000 0.284 21 I C 0.298 176.426 176.117 0.018 0.000 1.012 21 I CA -0.519 60.713 61.300 -0.114 0.000 1.119 21 I CB 1.964 39.834 38.000 -0.218 0.000 1.261 21 I HN 0.677 nan 8.210 nan 0.000 0.448 22 S N 4.770 120.553 115.700 0.138 0.000 2.687 22 S HA 0.679 5.149 4.470 0.000 0.000 0.283 22 S C -0.556 174.248 174.600 0.341 0.000 1.170 22 S CA -0.669 57.671 58.200 0.234 0.000 1.008 22 S CB 2.177 65.457 63.200 0.133 0.000 1.026 22 S HN 0.748 nan 8.310 nan 0.000 0.541 23 c N 1.796 120.586 118.600 0.316 0.000 2.716 23 c HA 0.747 5.317 4.570 0.000 0.000 0.366 23 c C -0.605 173.573 174.090 0.148 0.000 1.073 23 c CA -0.172 56.278 56.329 0.202 0.000 1.260 23 c CB 0.359 42.922 42.510 0.088 0.000 1.755 23 c HN 0.954 nan 8.230 nan 0.000 0.475 24 S N 2.797 118.566 115.700 0.114 0.000 2.568 24 S HA 1.003 5.473 4.470 0.000 0.000 0.302 24 S C -0.145 174.523 174.600 0.112 0.000 1.082 24 S CA -0.282 57.979 58.200 0.102 0.000 1.009 24 S CB 1.915 65.165 63.200 0.084 0.000 1.069 24 S HN 1.404 nan 8.310 nan 0.000 0.500 25 G N 0.291 109.157 108.800 0.111 0.000 2.702 25 G HA2 0.389 4.349 3.960 0.000 0.000 0.296 25 G HA3 0.389 4.349 3.960 0.000 0.000 0.296 25 G C -0.235 174.673 174.900 0.014 0.000 1.463 25 G CA -0.567 44.636 45.100 0.171 0.000 0.890 25 G HN 0.566 nan 8.290 nan 0.000 0.534 26 D N 0.242 120.628 120.400 -0.023 0.000 2.203 26 D HA -0.111 4.529 4.640 0.000 0.000 0.199 26 D C 1.581 177.665 176.300 -0.359 0.000 0.997 26 D CA 1.238 55.141 54.000 -0.163 0.000 0.863 26 D CB 0.327 41.069 40.800 -0.097 0.000 0.928 26 D HN 0.449 nan 8.370 nan 0.000 0.458 27 K N -0.488 119.449 120.400 -0.772 0.000 2.478 27 K HA 0.199 4.519 4.320 0.000 0.000 0.205 27 K C 1.342 177.736 176.600 -0.342 0.000 1.033 27 K CA -0.209 55.698 56.287 -0.633 0.000 1.091 27 K CB 0.801 32.777 32.500 -0.874 0.000 0.844 27 K HN 0.163 nan 8.250 nan 0.000 0.507 28 L N 1.850 122.964 121.223 -0.180 0.000 2.549 28 L HA -0.150 4.190 4.340 0.000 0.000 0.229 28 L C 1.611 178.479 176.870 -0.004 0.000 1.158 28 L CA 0.964 55.800 54.840 -0.008 0.000 0.842 28 L CB -0.392 41.706 42.059 0.066 0.000 0.952 28 L HN 0.304 nan 8.230 nan 0.000 0.452 29 D N -0.614 119.760 120.400 -0.043 0.000 2.363 29 D HA -0.170 4.470 4.640 0.000 0.000 0.226 29 D C 0.865 177.146 176.300 -0.031 0.000 1.020 29 D CA 0.784 54.772 54.000 -0.020 0.000 0.892 29 D CB -0.046 40.737 40.800 -0.027 0.000 0.900 29 D HN 0.530 nan 8.370 nan 0.000 0.531 30 D N -0.836 119.527 120.400 -0.061 0.000 2.602 30 D HA 0.025 4.665 4.640 0.000 0.000 0.265 30 D C -0.344 175.875 176.300 -0.135 0.000 1.454 30 D CA -0.363 53.582 54.000 -0.090 0.000 0.795 30 D CB 0.209 40.956 40.800 -0.088 0.000 1.140 30 D HN -0.170 nan 8.370 nan 0.000 0.486 31 K N 1.002 121.354 120.400 -0.079 0.000 2.397 31 K HA 0.282 4.602 4.320 0.000 0.000 0.253 31 K C -0.854 175.781 176.600 0.059 0.000 0.932 31 K CA -0.716 55.543 56.287 -0.046 0.000 0.795 31 K CB 1.542 34.097 32.500 0.092 0.000 1.159 31 K HN -0.070 nan 8.250 nan 0.000 0.424 32 Y N 0.831 121.198 120.300 0.111 0.000 2.497 32 Y HA 0.104 4.654 4.550 0.000 0.000 0.334 32 Y C 1.029 177.010 175.900 0.135 0.000 1.199 32 Y CA -0.686 57.481 58.100 0.112 0.000 1.425 32 Y CB 0.382 38.901 38.460 0.098 0.000 1.291 32 Y HN 0.246 nan 8.280 nan 0.000 0.562 33 V N -0.280 119.800 119.914 0.277 0.000 2.815 33 V HA 0.900 5.020 4.120 0.000 0.000 0.314 33 V C -0.342 175.812 176.094 0.100 0.000 1.064 33 V CA -0.733 61.640 62.300 0.121 0.000 0.952 33 V CB 2.018 33.855 31.823 0.023 0.000 1.020 33 V HN 0.672 nan 8.190 nan 0.000 0.439 34 S N 2.110 117.812 115.700 0.004 0.000 2.599 34 S HA 0.789 5.259 4.470 0.000 0.000 0.287 34 S C -1.636 172.941 174.600 -0.038 0.000 1.105 34 S CA -0.434 57.818 58.200 0.087 0.000 0.899 34 S CB 1.635 64.948 63.200 0.188 0.000 1.100 34 S HN 0.841 nan 8.310 nan 0.000 0.482 35 W N 1.113 122.451 121.300 0.063 0.000 2.736 35 W HA 0.670 5.330 4.660 0.000 0.000 0.335 35 W C -1.337 175.171 176.519 -0.019 0.000 1.059 35 W CA -0.488 56.962 57.345 0.174 0.000 1.226 35 W CB 0.838 30.415 29.460 0.195 0.000 1.416 35 W HN 0.531 nan 8.180 nan 0.000 0.505 36 Y N 1.740 122.349 120.300 0.515 0.000 2.499 36 Y HA 0.439 4.989 4.550 0.000 0.000 0.347 36 Y C -0.731 175.394 175.900 0.374 0.000 0.987 36 Y CA -1.677 56.657 58.100 0.389 0.000 1.044 36 Y CB 1.589 40.236 38.460 0.312 0.000 1.245 36 Y HN 0.373 nan 8.280 nan 0.000 0.461 37 Y N 2.369 122.791 120.300 0.204 0.000 2.468 37 Y HA 0.618 5.168 4.550 0.000 0.000 0.342 37 Y C -1.034 174.877 175.900 0.018 0.000 1.021 37 Y CA -1.037 57.005 58.100 -0.097 0.000 1.079 37 Y CB 1.826 40.125 38.460 -0.269 0.000 1.226 37 Y HN 0.667 nan 8.280 nan 0.000 0.460 38 Q N 5.435 124.729 119.800 -0.845 0.000 2.281 38 Q HA 0.429 4.769 4.340 0.000 0.000 0.263 38 Q C -1.698 173.839 176.000 -0.771 0.000 0.989 38 Q CA -0.833 54.608 55.803 -0.603 0.000 0.852 38 Q CB 1.487 30.140 28.738 -0.142 0.000 1.337 38 Q HN 0.890 nan 8.270 nan 0.000 0.418 39 R N 3.575 123.725 120.500 -0.584 0.000 2.349 39 R HA 0.417 4.757 4.340 0.000 0.000 0.299 39 R C -2.391 173.823 176.300 -0.143 0.000 1.027 39 R CA -1.746 54.174 56.100 -0.300 0.000 0.958 39 R CB 0.804 31.037 30.300 -0.112 0.000 1.047 39 R HN 0.402 nan 8.270 nan 0.000 0.468 40 P HA -0.053 nan 4.420 nan 0.000 0.261 40 P C 0.510 177.795 177.300 -0.024 0.000 1.183 40 P CA 1.113 64.196 63.100 -0.029 0.000 0.761 40 P CB 0.647 32.352 31.700 0.009 0.000 0.785 41 G N 1.272 110.055 108.800 -0.028 0.000 2.217 41 G HA2 -0.190 3.770 3.960 0.000 0.000 0.246 41 G HA3 -0.190 3.770 3.960 0.000 0.000 0.246 41 G C 0.161 175.044 174.900 -0.029 0.000 0.990 41 G CA -0.259 44.828 45.100 -0.022 0.000 0.627 41 G HN 0.514 nan 8.290 nan 0.000 0.522 42 Q N 0.255 120.028 119.800 -0.045 0.000 2.306 42 Q HA 0.729 5.069 4.340 0.000 0.000 0.269 42 Q C 0.071 176.036 176.000 -0.059 0.000 1.053 42 Q CA -0.403 55.373 55.803 -0.044 0.000 0.879 42 Q CB 1.475 30.189 28.738 -0.041 0.000 1.344 42 Q HN 0.232 nan 8.270 nan 0.000 0.464 43 S N 1.463 117.139 115.700 -0.039 0.000 2.632 43 S HA 0.466 4.936 4.470 0.000 0.000 0.271 43 S C -2.201 172.383 174.600 -0.027 0.000 1.260 43 S CA -0.876 57.300 58.200 -0.039 0.000 1.010 43 S CB 0.509 63.699 63.200 -0.016 0.000 0.965 43 S HN 0.323 nan 8.310 nan 0.000 0.534 44 P HA 0.254 nan 4.420 nan 0.000 0.269 44 P C -1.352 176.043 177.300 0.159 0.000 1.215 44 P CA -0.261 62.874 63.100 0.058 0.000 0.780 44 P CB 0.425 32.138 31.700 0.022 0.000 0.898 45 V N 2.934 122.990 119.914 0.237 0.000 2.638 45 V HA 0.211 4.331 4.120 0.000 0.000 0.306 45 V C -0.232 175.978 176.094 0.194 0.000 1.052 45 V CA -0.930 61.500 62.300 0.217 0.000 0.885 45 V CB 1.828 33.777 31.823 0.211 0.000 0.999 45 V HN 0.360 nan 8.190 nan 0.000 0.424 46 L N 4.891 126.162 121.223 0.079 0.000 2.500 46 L HA 0.264 4.604 4.340 0.000 0.000 0.272 46 L C 0.619 177.477 176.870 -0.021 0.000 1.149 46 L CA 0.895 55.645 54.840 -0.149 0.000 0.897 46 L CB 0.129 42.123 42.059 -0.108 0.000 1.178 46 L HN 0.654 nan 8.230 nan 0.000 0.473 47 L N 4.381 125.599 121.223 -0.007 0.000 2.362 47 L HA 0.316 4.656 4.340 0.000 0.000 0.204 47 L C 0.296 177.228 176.870 0.103 0.000 1.060 47 L CA 0.153 55.048 54.840 0.092 0.000 0.827 47 L CB 0.069 42.235 42.059 0.178 0.000 1.027 47 L HN 0.618 nan 8.230 nan 0.000 0.474 48 M N -0.399 119.285 119.600 0.140 0.000 2.413 48 M HA 0.386 4.866 4.480 0.000 0.000 0.287 48 M C -1.879 174.525 176.300 0.174 0.000 1.186 48 M CA -0.585 54.798 55.300 0.139 0.000 0.927 48 M CB 2.063 34.786 32.600 0.205 0.000 1.715 48 M HN 0.085 nan 8.290 nan 0.000 0.478 49 Y N 0.986 121.271 120.300 -0.024 0.000 2.534 49 Y HA 0.637 5.187 4.550 0.000 0.000 0.345 49 Y C -0.218 175.563 175.900 -0.199 0.000 1.031 49 Y CA -0.978 57.082 58.100 -0.066 0.000 1.022 49 Y CB 1.532 39.945 38.460 -0.079 0.000 1.292 49 Y HN 0.908 nan 8.280 nan 0.000 0.459 50 Q N 2.710 122.413 119.800 -0.162 0.000 2.493 50 Q HA -0.281 4.059 4.340 0.000 0.000 0.278 50 Q C -0.290 175.465 176.000 -0.409 0.000 1.216 50 Q CA 1.247 56.743 55.803 -0.512 0.000 0.875 50 Q CB -1.064 27.207 28.738 -0.777 0.000 1.262 50 Q HN 1.072 nan 8.270 nan 0.000 0.468 51 D N -2.558 117.807 120.400 -0.058 0.000 3.322 51 D HA -0.282 4.358 4.640 0.000 0.000 0.190 51 D C 0.420 176.805 176.300 0.142 0.000 1.485 51 D CA 2.507 56.591 54.000 0.140 0.000 2.184 51 D CB -1.475 39.491 40.800 0.278 0.000 1.315 51 D HN 0.570 nan 8.370 nan 0.000 0.435 52 F N -1.192 118.732 119.950 -0.043 0.000 2.880 52 F HA 0.443 4.970 4.527 0.000 0.000 0.328 52 F C -0.181 175.507 175.800 -0.186 0.000 1.146 52 F CA -0.785 57.170 58.000 -0.076 0.000 1.135 52 F CB 0.479 39.450 39.000 -0.048 0.000 1.151 52 F HN -0.320 nan 8.300 nan 0.000 0.523 53 K N 2.434 122.344 120.400 -0.818 0.000 2.201 53 K HA 0.442 4.762 4.320 0.000 0.000 0.278 53 K C -0.332 175.905 176.600 -0.605 0.000 1.027 53 K CA -0.319 55.459 56.287 -0.849 0.000 0.909 53 K CB 1.978 33.554 32.500 -1.540 0.000 1.062 53 K HN 0.322 nan 8.250 nan 0.000 0.465 54 R N 2.754 123.114 120.500 -0.234 0.000 2.312 54 R HA 0.310 4.650 4.340 0.000 0.000 0.311 54 R C -2.197 174.181 176.300 0.131 0.000 1.004 54 R CA -1.746 54.337 56.100 -0.029 0.000 0.902 54 R CB 0.916 31.219 30.300 0.005 0.000 1.073 54 R HN 0.324 nan 8.270 nan 0.000 0.457 55 P HA -0.009 nan 4.420 nan 0.000 0.274 55 P C -0.570 176.796 177.300 0.109 0.000 1.231 55 P CA -0.280 62.948 63.100 0.214 0.000 0.790 55 P CB 0.890 32.674 31.700 0.139 0.000 0.951 56 S N 1.454 117.203 115.700 0.083 0.000 2.593 56 S HA 0.254 4.724 4.470 0.000 0.000 0.300 56 S C 1.467 176.093 174.600 0.043 0.000 1.267 56 S CA 1.270 59.502 58.200 0.054 0.000 1.065 56 S CB -1.250 61.974 63.200 0.040 0.000 0.807 56 S HN 0.874 nan 8.310 nan 0.000 0.499 57 G N 3.798 112.618 108.800 0.035 0.000 2.234 57 G HA2 -0.220 3.740 3.960 0.000 0.000 0.235 57 G HA3 -0.220 3.740 3.960 0.000 0.000 0.235 57 G C 0.014 174.928 174.900 0.024 0.000 0.997 57 G CA 0.022 45.139 45.100 0.028 0.000 0.623 57 G HN 0.731 nan 8.290 nan 0.000 0.514 58 I N 4.365 124.953 120.570 0.030 0.000 2.441 58 I HA 0.374 4.544 4.170 0.000 0.000 0.287 58 I C -1.063 175.060 176.117 0.011 0.000 1.049 58 I CA -2.740 58.572 61.300 0.021 0.000 1.381 58 I CB 0.774 38.793 38.000 0.032 0.000 1.409 58 I HN 0.039 nan 8.210 nan 0.000 0.523 59 P HA 0.016 nan 4.420 nan 0.000 0.266 59 P C 0.190 177.485 177.300 -0.008 0.000 1.195 59 P CA -0.045 63.051 63.100 -0.007 0.000 0.768 59 P CB 0.678 32.368 31.700 -0.015 0.000 0.838 60 E N 1.643 121.839 120.200 -0.006 0.000 2.204 60 E HA -0.202 4.148 4.350 0.000 0.000 0.195 60 E C 1.900 178.489 176.600 -0.018 0.000 0.990 60 E CA 0.893 57.289 56.400 -0.008 0.000 0.821 60 E CB -0.091 29.606 29.700 -0.005 0.000 0.750 60 E HN 0.531 nan 8.360 nan 0.000 0.477 61 R N 0.521 121.007 120.500 -0.022 0.000 2.328 61 R HA -0.016 4.324 4.340 0.000 0.000 0.207 61 R C 0.475 176.748 176.300 -0.044 0.000 1.056 61 R CA 0.297 56.379 56.100 -0.031 0.000 1.016 61 R CB -0.200 30.083 30.300 -0.030 0.000 0.872 61 R HN -0.023 nan 8.270 nan 0.000 0.471 62 L N 1.349 122.547 121.223 -0.043 0.000 2.307 62 L HA 0.395 4.735 4.340 0.000 0.000 0.284 62 L C -0.864 175.972 176.870 -0.057 0.000 1.023 62 L CA -0.382 54.422 54.840 -0.061 0.000 0.810 62 L CB 2.006 44.036 42.059 -0.047 0.000 1.231 62 L HN 0.319 nan 8.230 nan 0.000 0.423 63 S N 2.410 118.059 115.700 -0.084 0.000 2.541 63 S HA 0.931 5.401 4.470 0.000 0.000 0.271 63 S C -0.492 174.055 174.600 -0.089 0.000 1.133 63 S CA -0.362 57.804 58.200 -0.057 0.000 0.876 63 S CB 1.420 64.598 63.200 -0.037 0.000 1.105 63 S HN 0.952 nan 8.310 nan 0.000 0.470 64 G N 0.625 109.417 108.800 -0.013 0.000 2.420 64 G HA2 0.722 4.682 3.960 0.000 0.000 0.331 64 G HA3 0.722 4.682 3.960 0.000 0.000 0.331 64 G C -0.609 174.364 174.900 0.122 0.000 1.168 64 G CA -0.617 44.494 45.100 0.018 0.000 0.936 64 G HN 1.486 nan 8.290 nan 0.000 0.479 65 S N 0.550 116.328 115.700 0.130 0.000 2.607 65 S HA 0.806 5.276 4.470 0.000 0.000 0.273 65 S C -1.274 173.434 174.600 0.180 0.000 1.148 65 S CA -1.062 57.219 58.200 0.135 0.000 0.833 65 S CB 2.750 65.982 63.200 0.053 0.000 1.130 65 S HN 0.475 nan 8.310 nan 0.000 0.470 66 K N 0.575 121.069 120.400 0.157 0.000 2.422 66 K HA 0.700 5.020 4.320 0.000 0.000 0.251 66 K C -1.504 175.157 176.600 0.102 0.000 0.933 66 K CA -0.517 55.864 56.287 0.158 0.000 0.798 66 K CB 1.993 34.607 32.500 0.189 0.000 1.238 66 K HN 0.748 nan 8.250 nan 0.000 0.428 67 S N 1.345 117.099 115.700 0.091 0.000 2.609 67 S HA 0.515 4.985 4.470 0.000 0.000 0.250 67 S C 0.143 174.776 174.600 0.055 0.000 1.112 67 S CA 0.514 58.751 58.200 0.061 0.000 1.102 67 S CB 0.093 63.322 63.200 0.048 0.000 1.124 67 S HN 0.983 nan 8.310 nan 0.000 0.460 68 G N 5.045 113.872 108.800 0.045 0.000 2.543 68 G HA2 -0.269 3.691 3.960 0.000 0.000 0.286 68 G HA3 -0.269 3.691 3.960 0.000 0.000 0.286 68 G C 0.045 174.965 174.900 0.034 0.000 1.153 68 G CA 0.520 45.638 45.100 0.031 0.000 0.968 68 G HN 0.717 nan 8.290 nan 0.000 0.544 69 K N 1.204 121.622 120.400 0.030 0.000 2.570 69 K HA 0.449 4.769 4.320 0.000 0.000 0.210 69 K C -0.234 176.402 176.600 0.060 0.000 1.048 69 K CA 0.395 56.698 56.287 0.027 0.000 1.167 69 K CB 0.796 33.297 32.500 0.002 0.000 0.892 69 K HN 0.363 nan 8.250 nan 0.000 0.480 70 T N 0.829 115.431 114.554 0.081 0.000 2.848 70 T HA 0.551 4.901 4.350 0.000 0.000 0.285 70 T C -0.968 173.826 174.700 0.158 0.000 0.995 70 T CA -0.764 61.403 62.100 0.113 0.000 0.970 70 T CB 1.803 70.729 68.868 0.097 0.000 0.976 70 T HN 0.155 nan 8.240 nan 0.000 0.441 71 A N 2.558 125.510 122.820 0.220 0.000 2.324 71 A HA 0.823 5.143 4.320 0.000 0.000 0.330 71 A C -0.090 177.771 177.584 0.461 0.000 1.165 71 A CA -0.628 51.614 52.037 0.341 0.000 0.813 71 A CB 0.808 20.019 19.000 0.352 0.000 1.197 71 A HN 0.711 nan 8.150 nan 0.000 0.484 72 T N 2.223 116.997 114.554 0.367 0.000 2.881 72 T HA 0.479 4.829 4.350 0.000 0.000 0.290 72 T C -1.105 173.508 174.700 -0.145 0.000 1.000 72 T CA -0.264 61.928 62.100 0.153 0.000 0.978 72 T CB 1.146 70.050 68.868 0.060 0.000 0.997 72 T HN 0.562 nan 8.240 nan 0.000 0.443 73 L N 3.428 124.282 121.223 -0.615 0.000 2.296 73 L HA 0.660 5.000 4.340 0.000 0.000 0.286 73 L C -0.338 176.246 176.870 -0.476 0.000 1.023 73 L CA 0.184 54.506 54.840 -0.863 0.000 0.812 73 L CB 1.309 42.380 42.059 -1.648 0.000 1.223 73 L HN 0.633 nan 8.230 nan 0.000 0.421 74 T N 6.507 120.872 114.554 -0.315 0.000 2.779 74 T HA 0.577 4.927 4.350 0.000 0.000 0.280 74 T C -0.165 174.421 174.700 -0.190 0.000 0.987 74 T CA -0.111 61.860 62.100 -0.215 0.000 0.966 74 T CB 0.768 69.554 68.868 -0.136 0.000 0.933 74 T HN 0.394 nan 8.240 nan 0.000 0.442 75 I N 3.645 124.106 120.570 -0.182 0.000 2.359 75 I HA 0.293 4.463 4.170 0.000 0.000 0.284 75 I C 0.594 176.654 176.117 -0.097 0.000 1.018 75 I CA -0.671 60.545 61.300 -0.141 0.000 1.173 75 I CB 1.125 39.027 38.000 -0.164 0.000 1.326 75 I HN 0.613 nan 8.210 nan 0.000 0.462 76 S N 3.655 119.311 115.700 -0.073 0.000 2.585 76 S HA 0.625 5.095 4.470 0.000 0.000 0.277 76 S C 0.888 175.464 174.600 -0.041 0.000 1.241 76 S CA -0.042 58.126 58.200 -0.053 0.000 1.041 76 S CB 1.641 64.814 63.200 -0.046 0.000 0.987 76 S HN 1.091 nan 8.310 nan 0.000 0.512 77 G N 2.263 111.044 108.800 -0.032 0.000 2.338 77 G HA2 -0.234 3.726 3.960 0.000 0.000 0.296 77 G HA3 -0.234 3.726 3.960 0.000 0.000 0.296 77 G C 0.211 175.099 174.900 -0.021 0.000 1.040 77 G CA 0.153 45.240 45.100 -0.023 0.000 1.004 77 G HN 1.685 nan 8.290 nan 0.000 0.509 78 T N -2.054 112.485 114.554 -0.025 0.000 2.906 78 T HA 0.475 4.825 4.350 0.000 0.000 0.320 78 T C 0.290 174.990 174.700 -0.000 0.000 1.088 78 T CA 0.744 62.833 62.100 -0.018 0.000 1.120 78 T CB 1.336 70.190 68.868 -0.024 0.000 1.000 78 T HN 1.258 nan 8.240 nan 0.000 0.550 79 Q N 1.193 120.999 119.800 0.010 0.000 2.544 79 Q HA 0.558 4.898 4.340 0.000 0.000 0.291 79 Q C 0.838 176.864 176.000 0.043 0.000 1.068 79 Q CA -1.143 54.673 55.803 0.021 0.000 0.785 79 Q CB 1.351 30.096 28.738 0.012 0.000 1.481 79 Q HN 0.435 nan 8.270 nan 0.000 0.430 80 S N 0.212 115.942 115.700 0.051 0.000 2.372 80 S HA -0.160 4.310 4.470 0.000 0.000 0.227 80 S C 1.630 176.283 174.600 0.088 0.000 1.044 80 S CA 1.720 59.965 58.200 0.076 0.000 1.050 80 S CB -0.468 62.771 63.200 0.065 0.000 0.901 80 S HN 0.558 nan 8.310 nan 0.000 0.447 81 L N 1.320 122.581 121.223 0.064 0.000 2.447 81 L HA -0.141 4.199 4.340 0.000 0.000 0.225 81 L C 1.235 178.148 176.870 0.072 0.000 1.148 81 L CA 0.750 55.632 54.840 0.069 0.000 0.808 81 L CB -0.590 41.492 42.059 0.039 0.000 0.928 81 L HN 0.245 nan 8.230 nan 0.000 0.448 82 D N -0.332 120.109 120.400 0.068 0.000 2.340 82 D HA 0.004 4.644 4.640 0.000 0.000 0.220 82 D C 0.630 177.076 176.300 0.242 0.000 1.039 82 D CA 0.288 54.333 54.000 0.076 0.000 0.866 82 D CB 0.132 40.969 40.800 0.062 0.000 0.913 82 D HN 0.421 nan 8.370 nan 0.000 0.523 83 E N 0.410 120.749 120.200 0.231 0.000 2.392 83 E HA 0.394 4.744 4.350 0.000 0.000 0.264 83 E C 0.732 177.548 176.600 0.359 0.000 1.024 83 E CA 0.020 56.583 56.400 0.272 0.000 0.903 83 E CB 1.060 30.882 29.700 0.204 0.000 0.963 83 E HN 0.171 nan 8.360 nan 0.000 0.432 84 G N 2.568 111.568 108.800 0.333 0.000 2.356 84 G HA2 -0.028 3.932 3.960 0.000 0.000 0.266 84 G HA3 -0.028 3.932 3.960 0.000 0.000 0.266 84 G C -1.694 173.301 174.900 0.158 0.000 1.312 84 G CA -0.863 44.350 45.100 0.190 0.000 0.922 84 G HN 0.474 nan 8.290 nan 0.000 0.480 85 D N -0.033 120.323 120.400 -0.073 0.000 2.248 85 D HA 0.624 5.264 4.640 0.000 0.000 0.246 85 D C -1.292 174.918 176.300 -0.150 0.000 1.027 85 D CA 0.106 54.064 54.000 -0.070 0.000 0.853 85 D CB 1.889 42.596 40.800 -0.155 0.000 1.243 85 D HN 0.257 nan 8.370 nan 0.000 0.462 86 Y N 0.804 121.031 120.300 -0.122 0.000 2.376 86 Y HA 0.372 4.922 4.550 0.000 0.000 0.340 86 Y C -0.665 175.208 175.900 -0.045 0.000 0.965 86 Y CA -0.824 57.347 58.100 0.118 0.000 1.078 86 Y CB 1.340 39.952 38.460 0.253 0.000 1.193 86 Y HN 0.215 nan 8.280 nan 0.000 0.452 87 Y N 1.629 122.230 120.300 0.500 0.000 2.409 87 Y HA 0.569 5.119 4.550 0.000 0.000 0.343 87 Y C 0.065 176.133 175.900 0.280 0.000 0.973 87 Y CA -1.469 56.841 58.100 0.349 0.000 1.064 87 Y CB 1.367 39.967 38.460 0.233 0.000 1.207 87 Y HN 0.730 nan 8.280 nan 0.000 0.452 88 c N 1.440 120.068 118.600 0.046 0.000 2.364 88 c HA 0.936 5.506 4.570 0.000 0.000 0.356 88 c C -0.571 173.418 174.090 -0.168 0.000 1.201 88 c CA -0.696 55.320 56.329 -0.522 0.000 2.227 88 c CB 0.539 42.381 42.510 -1.113 0.000 2.387 88 c HN 0.938 nan 8.230 nan 0.000 0.546 89 Q N 1.852 121.509 119.800 -0.239 0.000 2.418 89 Q HA 0.865 5.205 4.340 0.000 0.000 0.282 89 Q C -0.984 174.866 176.000 -0.251 0.000 1.044 89 Q CA -0.357 55.224 55.803 -0.369 0.000 0.813 89 Q CB 1.733 30.049 28.738 -0.705 0.000 1.428 89 Q HN 1.535 nan 8.270 nan 0.000 0.402 90 A N 0.561 123.199 122.820 -0.303 0.000 2.583 90 A HA 0.922 5.242 4.320 0.000 0.000 0.299 90 A C -1.881 175.614 177.584 -0.150 0.000 1.258 90 A CA -0.795 51.221 52.037 -0.035 0.000 0.682 90 A CB 0.761 19.821 19.000 0.101 0.000 1.332 90 A HN 0.669 nan 8.150 nan 0.000 0.485 91 W N -1.245 120.037 121.300 -0.030 0.000 3.055 91 W HA 0.699 5.359 4.660 0.000 0.000 0.340 91 W C -1.069 175.475 176.519 0.042 0.000 1.180 91 W CA 0.123 57.442 57.345 -0.042 0.000 1.077 91 W CB 1.264 30.716 29.460 -0.014 0.000 1.479 91 W HN 0.664 nan 8.180 nan 0.000 0.593 92 D N -0.206 120.384 120.400 0.317 0.000 2.837 92 D HA 0.639 5.279 4.640 0.000 0.000 0.220 92 D C -1.650 174.764 176.300 0.190 0.000 1.236 92 D CA -0.448 53.704 54.000 0.253 0.000 0.838 92 D CB 2.050 42.975 40.800 0.209 0.000 1.647 92 D HN 0.473 nan 8.370 nan 0.000 0.486 93 A N 1.301 124.200 122.820 0.131 0.000 2.386 93 A HA 0.674 4.994 4.320 0.000 0.000 0.311 93 A C -0.399 177.222 177.584 0.063 0.000 1.068 93 A CA -0.418 51.669 52.037 0.083 0.000 0.743 93 A CB 1.678 20.702 19.000 0.040 0.000 1.258 93 A HN 0.472 nan 8.150 nan 0.000 0.429 94 S N 1.981 117.711 115.700 0.050 0.000 2.665 94 S HA 0.407 4.877 4.470 0.000 0.000 0.226 94 S C 0.663 175.280 174.600 0.028 0.000 0.773 94 S CA 0.398 58.620 58.200 0.038 0.000 1.041 94 S CB -0.931 62.297 63.200 0.045 0.000 1.570 94 S HN 2.316 nan 8.310 nan 0.000 0.470 95 G N 1.835 110.640 108.800 0.007 0.000 3.850 95 G HA2 -0.010 3.950 3.960 0.000 0.000 0.261 95 G HA3 -0.010 3.950 3.960 0.000 0.000 0.261 95 G C 0.082 174.988 174.900 0.011 0.000 1.287 95 G CA 0.523 45.628 45.100 0.008 0.000 0.878 95 G HN 0.617 nan 8.290 nan 0.000 0.610 96 T N 1.345 115.905 114.554 0.010 0.000 2.888 96 T HA 0.233 4.583 4.350 0.000 0.000 0.301 96 T C 0.596 175.312 174.700 0.026 0.000 1.001 96 T CA 0.348 62.457 62.100 0.016 0.000 1.147 96 T CB 0.694 69.568 68.868 0.009 0.000 0.931 96 T HN 0.405 nan 8.240 nan 0.000 0.541 97 K N 3.704 124.124 120.400 0.034 0.000 2.263 97 K HA 0.406 4.726 4.320 0.000 0.000 0.272 97 K C -0.536 176.105 176.600 0.068 0.000 1.033 97 K CA -0.484 55.830 56.287 0.044 0.000 0.884 97 K CB 0.701 33.222 32.500 0.035 0.000 1.107 97 K HN 0.515 nan 8.250 nan 0.000 0.460 98 L N 2.480 123.760 121.223 0.095 0.000 2.343 98 L HA 0.425 4.765 4.340 0.000 0.000 0.275 98 L C 0.034 177.000 176.870 0.161 0.000 1.056 98 L CA -0.479 54.462 54.840 0.169 0.000 0.804 98 L CB 1.857 44.062 42.059 0.243 0.000 1.203 98 L HN 0.575 nan 8.230 nan 0.000 0.440 99 T N 1.543 116.204 114.554 0.180 0.000 2.881 99 T HA 0.418 4.768 4.350 0.000 0.000 0.290 99 T C -0.518 174.104 174.700 -0.129 0.000 1.000 99 T CA -0.410 61.702 62.100 0.019 0.000 0.978 99 T CB 2.202 71.053 68.868 -0.029 0.000 0.997 99 T HN 0.145 nan 8.240 nan 0.000 0.443 100 V N 4.692 124.372 119.914 -0.390 0.000 2.394 100 V HA 0.526 4.646 4.120 0.000 0.000 0.282 100 V C -0.364 175.359 176.094 -0.620 0.000 1.031 100 V CA -0.630 61.182 62.300 -0.813 0.000 0.881 100 V CB 1.121 32.390 31.823 -0.923 0.000 0.982 100 V HN 0.683 nan 8.190 nan 0.000 0.451 101 L N 5.281 126.076 121.223 -0.714 0.000 2.346 101 L HA 0.662 5.002 4.340 0.000 0.000 0.274 101 L C -1.017 175.441 176.870 -0.686 0.000 1.007 101 L CA -0.265 54.246 54.840 -0.548 0.000 0.818 101 L CB 1.954 43.722 42.059 -0.486 0.000 1.284 101 L HN 0.442 nan 8.230 nan 0.000 0.424 102 F N -0.003 119.811 119.950 -0.227 0.000 2.532 102 F HA 0.650 5.177 4.527 0.000 0.000 0.321 102 F C 0.909 176.664 175.800 -0.076 0.000 1.089 102 F CA -0.590 57.312 58.000 -0.163 0.000 0.926 102 F CB 2.004 40.885 39.000 -0.198 0.000 1.168 102 F HN 0.454 nan 8.300 nan 0.000 0.459 103 G N 0.475 109.391 108.800 0.193 0.000 2.621 103 G HA2 0.109 4.069 3.960 0.000 0.000 0.271 103 G HA3 0.109 4.069 3.960 0.000 0.000 0.271 103 G C 0.169 175.206 174.900 0.228 0.000 1.236 103 G CA -0.436 44.751 45.100 0.146 0.000 0.958 103 G HN 0.648 nan 8.290 nan 0.000 0.512 104 D N -0.229 120.268 120.400 0.162 0.000 2.363 104 D HA 0.218 4.858 4.640 0.000 0.000 0.220 104 D C 1.616 178.031 176.300 0.192 0.000 0.994 104 D CA 1.434 55.534 54.000 0.167 0.000 0.890 104 D CB 0.207 41.064 40.800 0.096 0.000 0.906 104 D HN 0.866 nan 8.370 nan 0.000 0.530 105 G N 0.282 109.145 108.800 0.104 0.000 2.548 105 G HA2 -0.173 3.787 3.960 0.000 0.000 0.208 105 G HA3 -0.173 3.787 3.960 0.000 0.000 0.208 105 G C -0.693 174.129 174.900 -0.131 0.000 1.308 105 G CA -0.830 44.087 45.100 -0.305 0.000 0.924 105 G HN 0.120 nan 8.290 nan 0.000 0.540 106 R N -0.642 119.876 120.500 0.030 0.000 2.512 106 R HA 0.497 4.837 4.340 0.000 0.000 0.291 106 R C -1.299 175.046 176.300 0.075 0.000 1.097 106 R CA -0.811 55.325 56.100 0.059 0.000 0.940 106 R CB 1.206 31.520 30.300 0.025 0.000 1.198 106 R HN 0.876 nan 8.270 nan 0.000 0.429 107 L N 2.711 124.024 121.223 0.150 0.000 2.265 107 L HA 0.494 4.834 4.340 0.000 0.000 0.288 107 L C -0.603 176.328 176.870 0.103 0.000 1.058 107 L CA 0.399 55.303 54.840 0.106 0.000 0.809 107 L CB 1.636 43.783 42.059 0.147 0.000 1.179 107 L HN 0.485 nan 8.230 nan 0.000 0.429 108 T N 4.598 119.183 114.554 0.051 0.000 2.807 108 T HA 0.546 4.896 4.350 0.000 0.000 0.279 108 T C -0.742 173.996 174.700 0.064 0.000 0.993 108 T CA -0.381 61.750 62.100 0.052 0.000 0.970 108 T CB 1.481 70.345 68.868 -0.007 0.000 0.950 108 T HN 0.309 nan 8.240 nan 0.000 0.441 109 V N 5.273 125.251 119.914 0.108 0.000 2.284 109 V HA 0.293 4.413 4.120 0.000 0.000 0.274 109 V C 0.193 176.392 176.094 0.176 0.000 1.023 109 V CA -0.785 61.581 62.300 0.110 0.000 0.808 109 V CB 0.728 32.612 31.823 0.101 0.000 1.035 109 V HN 0.789 nan 8.190 nan 0.000 0.445 110 L N 4.501 125.827 121.223 0.171 0.000 2.678 110 L HA 0.167 4.507 4.340 0.000 0.000 0.276 110 L C 1.505 178.501 176.870 0.209 0.000 1.142 110 L CA 0.425 55.435 54.840 0.284 0.000 0.961 110 L CB 0.032 42.212 42.059 0.202 0.000 1.291 110 L HN 0.761 nan 8.230 nan 0.000 0.476 111 G N 3.504 112.419 108.800 0.191 0.000 3.233 111 G HA2 0.163 4.123 3.960 0.000 0.000 0.234 111 G HA3 0.163 4.123 3.960 0.000 0.000 0.234 111 G C 0.257 175.075 174.900 -0.136 0.000 1.137 111 G CA 0.006 45.112 45.100 0.010 0.000 0.763 111 G HN 0.677 nan 8.290 nan 0.000 0.549 112 Q N -0.686 118.972 119.800 -0.238 0.000 2.633 112 Q HA 0.453 4.793 4.340 0.000 0.000 0.289 112 Q C -3.280 172.657 176.000 -0.106 0.000 0.940 112 Q CA -1.777 53.862 55.803 -0.272 0.000 0.785 112 Q CB 0.982 29.428 28.738 -0.487 0.000 1.467 112 Q HN -0.117 nan 8.270 nan 0.000 0.401 113 P HA -0.004 nan 4.420 nan 0.000 0.266 113 P C -0.875 176.525 177.300 0.166 0.000 1.195 113 P CA -0.075 63.063 63.100 0.063 0.000 0.768 113 P CB 0.516 32.234 31.700 0.031 0.000 0.838 114 K N 1.926 122.459 120.400 0.220 0.000 2.397 114 K HA 0.379 4.699 4.320 0.000 0.000 0.265 114 K C -0.743 176.001 176.600 0.240 0.000 0.982 114 K CA -0.094 56.371 56.287 0.298 0.000 0.931 114 K CB 0.053 32.684 32.500 0.219 0.000 0.943 114 K HN 0.518 nan 8.250 nan 0.000 0.501 115 A N 2.198 125.184 122.820 0.278 0.000 2.456 115 A HA 0.574 4.894 4.320 0.000 0.000 0.288 115 A C -0.976 176.644 177.584 0.061 0.000 1.042 115 A CA -0.557 51.575 52.037 0.158 0.000 0.738 115 A CB 1.310 20.398 19.000 0.147 0.000 1.266 115 A HN 0.849 nan 8.150 nan 0.000 0.407 116 A N 3.854 126.694 122.820 0.033 0.000 2.406 116 A HA 0.715 5.035 4.320 0.000 0.000 0.243 116 A C -2.114 175.430 177.584 -0.067 0.000 1.082 116 A CA -1.040 50.969 52.037 -0.047 0.000 0.786 116 A CB -0.322 18.684 19.000 0.011 0.000 1.029 116 A HN 0.615 nan 8.150 nan 0.000 0.495 117 P HA 0.186 nan 4.420 nan 0.000 0.277 117 P C -0.537 176.759 177.300 -0.007 0.000 1.240 117 P CA -0.194 62.893 63.100 -0.022 0.000 0.798 117 P CB 1.357 32.929 31.700 -0.213 0.000 0.979 118 S N 1.781 117.507 115.700 0.044 0.000 2.420 118 S HA 0.391 4.861 4.470 0.000 0.000 0.313 118 S C -0.413 174.186 174.600 -0.002 0.000 1.079 118 S CA -0.564 57.644 58.200 0.014 0.000 1.104 118 S CB -0.342 62.876 63.200 0.029 0.000 0.969 118 S HN 0.199 nan 8.310 nan 0.000 0.471 119 V N 4.681 124.568 119.914 -0.045 0.000 2.630 119 V HA 0.669 4.789 4.120 0.000 0.000 0.305 119 V C 0.100 176.133 176.094 -0.101 0.000 1.046 119 V CA -0.571 61.684 62.300 -0.076 0.000 0.934 119 V CB 2.173 33.927 31.823 -0.116 0.000 1.003 119 V HN 0.896 nan 8.190 nan 0.000 0.451 120 T N 4.603 119.077 114.554 -0.132 0.000 2.991 120 T HA 0.525 4.875 4.350 0.000 0.000 0.303 120 T C -1.268 173.246 174.700 -0.309 0.000 1.015 120 T CA -0.282 61.672 62.100 -0.243 0.000 1.007 120 T CB 1.441 70.160 68.868 -0.248 0.000 1.034 120 T HN 0.406 nan 8.240 nan 0.000 0.446 121 L N 3.999 125.005 121.223 -0.361 0.000 2.305 121 L HA 0.741 5.081 4.340 0.000 0.000 0.284 121 L C -1.684 174.979 176.870 -0.346 0.000 1.013 121 L CA -0.571 54.122 54.840 -0.246 0.000 0.819 121 L CB 0.472 42.472 42.059 -0.097 0.000 1.227 121 L HN 0.519 nan 8.230 nan 0.000 0.417 122 F N 6.734 126.688 119.950 0.006 0.000 2.436 122 F HA 0.624 5.151 4.527 0.000 0.000 0.340 122 F C -1.886 173.885 175.800 -0.049 0.000 1.113 122 F CA -1.874 56.121 58.000 -0.008 0.000 1.022 122 F CB 1.220 40.209 39.000 -0.019 0.000 1.128 122 F HN 0.413 nan 8.300 nan 0.000 0.466 123 P HA 0.266 nan 4.420 nan 0.000 0.278 123 P C -2.774 174.397 177.300 -0.214 0.000 1.266 123 P CA -1.884 61.147 63.100 -0.114 0.000 0.807 123 P CB 0.445 32.190 31.700 0.075 0.000 1.094 124 P HA -0.007 nan 4.420 nan 0.000 0.265 124 P C 0.371 177.560 177.300 -0.184 0.000 1.187 124 P CA 0.504 63.359 63.100 -0.408 0.000 0.766 124 P CB 0.098 31.387 31.700 -0.686 0.000 0.820 125 S N 0.651 116.287 115.700 -0.106 0.000 2.614 125 S HA 0.113 4.583 4.470 0.000 0.000 0.265 125 S C 1.590 176.181 174.600 -0.015 0.000 1.303 125 S CA 0.108 58.283 58.200 -0.042 0.000 1.000 125 S CB 0.922 64.094 63.200 -0.047 0.000 0.935 125 S HN 0.425 nan 8.310 nan 0.000 0.551 126 S N 0.904 116.614 115.700 0.016 0.000 2.356 126 S HA -0.166 4.304 4.470 0.000 0.000 0.223 126 S C 1.575 176.184 174.600 0.015 0.000 1.032 126 S CA 1.739 59.958 58.200 0.032 0.000 1.005 126 S CB -0.928 62.294 63.200 0.038 0.000 0.867 126 S HN 0.795 nan 8.310 nan 0.000 0.449 127 E N 1.097 121.297 120.200 0.000 0.000 2.085 127 E HA -0.144 4.206 4.350 0.000 0.000 0.194 127 E C 2.031 178.623 176.600 -0.013 0.000 0.994 127 E CA 1.543 57.939 56.400 -0.007 0.000 0.801 127 E CB -0.296 29.396 29.700 -0.015 0.000 0.743 127 E HN 0.789 nan 8.360 nan 0.000 0.453 128 E N 0.358 120.542 120.200 -0.026 0.000 2.106 128 E HA -0.161 4.189 4.350 0.000 0.000 0.192 128 E C 1.886 178.472 176.600 -0.025 0.000 0.984 128 E CA 0.662 57.040 56.400 -0.037 0.000 0.806 128 E CB -0.060 29.602 29.700 -0.063 0.000 0.750 128 E HN 0.225 nan 8.360 nan 0.000 0.458 129 L N 0.601 121.817 121.223 -0.010 0.000 2.046 129 L HA -0.230 4.110 4.340 0.000 0.000 0.208 129 L C 2.735 179.618 176.870 0.023 0.000 1.077 129 L CA 1.423 56.275 54.840 0.020 0.000 0.747 129 L CB -0.459 41.636 42.059 0.059 0.000 0.896 129 L HN 0.235 nan 8.230 nan 0.000 0.432 130 Q N -0.206 119.605 119.800 0.018 0.000 2.135 130 Q HA -0.186 4.154 4.340 0.000 0.000 0.204 130 Q C 1.961 177.966 176.000 0.008 0.000 0.981 130 Q CA 1.538 57.350 55.803 0.015 0.000 0.856 130 Q CB -0.235 28.509 28.738 0.011 0.000 0.902 130 Q HN 0.559 nan 8.270 nan 0.000 0.425 131 A N 1.168 123.987 122.820 -0.000 0.000 2.291 131 A HA 0.003 4.323 4.320 0.000 0.000 0.220 131 A C 0.216 177.798 177.584 -0.004 0.000 1.262 131 A CA 0.128 52.162 52.037 -0.006 0.000 0.867 131 A CB -0.438 18.553 19.000 -0.015 0.000 0.888 131 A HN 0.510 nan 8.150 nan 0.000 0.487 132 N N -0.266 118.438 118.700 0.005 0.000 2.641 132 N HA -0.148 4.592 4.740 0.000 0.000 0.267 132 N C -0.928 174.582 175.510 0.000 0.000 1.087 132 N CA 1.013 54.070 53.050 0.012 0.000 0.731 132 N CB -0.698 37.796 38.487 0.012 0.000 0.886 132 N HN 0.443 nan 8.380 nan 0.000 0.547 133 K N -0.166 120.229 120.400 -0.008 0.000 2.575 133 K HA 0.863 5.183 4.320 0.000 0.000 0.279 133 K C -1.427 175.139 176.600 -0.057 0.000 0.969 133 K CA -0.237 56.030 56.287 -0.032 0.000 0.868 133 K CB 1.828 34.302 32.500 -0.044 0.000 1.457 133 K HN 0.314 nan 8.250 nan 0.000 0.426 134 A N 1.102 123.864 122.820 -0.097 0.000 2.485 134 A HA 0.575 4.895 4.320 0.000 0.000 0.285 134 A C -1.155 176.290 177.584 -0.231 0.000 1.045 134 A CA -0.471 51.452 52.037 -0.190 0.000 0.792 134 A CB 1.195 20.084 19.000 -0.185 0.000 1.307 134 A HN 0.406 nan 8.150 nan 0.000 0.406 135 T N 2.712 117.120 114.554 -0.242 0.000 2.863 135 T HA 0.637 4.987 4.350 0.000 0.000 0.285 135 T C -0.588 173.970 174.700 -0.236 0.000 1.009 135 T CA -0.343 61.639 62.100 -0.197 0.000 0.989 135 T CB 1.143 69.969 68.868 -0.070 0.000 1.004 135 T HN 0.497 nan 8.240 nan 0.000 0.455 136 L N 3.011 124.087 121.223 -0.244 0.000 2.305 136 L HA 0.578 4.918 4.340 0.000 0.000 0.284 136 L C -0.704 176.155 176.870 -0.018 0.000 1.013 136 L CA -1.008 53.728 54.840 -0.174 0.000 0.819 136 L CB 1.634 43.544 42.059 -0.249 0.000 1.227 136 L HN 0.374 nan 8.230 nan 0.000 0.417 137 V N 2.614 122.560 119.914 0.053 0.000 2.333 137 V HA 0.193 4.313 4.120 0.000 0.000 0.274 137 V C -0.108 176.005 176.094 0.032 0.000 1.028 137 V CA -0.548 61.719 62.300 -0.054 0.000 0.851 137 V CB 1.464 33.316 31.823 0.048 0.000 1.000 137 V HN 0.817 nan 8.190 nan 0.000 0.456 138 c N 7.723 126.305 118.600 -0.030 0.000 2.251 138 c HA 0.647 5.217 4.570 0.000 0.000 0.323 138 c C -0.102 173.932 174.090 -0.094 0.000 1.241 138 c CA -0.571 55.729 56.329 -0.048 0.000 1.601 138 c CB -0.848 41.587 42.510 -0.125 0.000 2.251 138 c HN 0.853 nan 8.230 nan 0.000 0.488 139 L N 7.504 128.700 121.223 -0.046 0.000 2.280 139 L HA 0.578 4.918 4.340 0.000 0.000 0.287 139 L C -0.596 176.280 176.870 0.010 0.000 1.023 139 L CA -0.376 54.468 54.840 0.005 0.000 0.819 139 L CB 1.101 43.206 42.059 0.076 0.000 1.212 139 L HN 0.490 nan 8.230 nan 0.000 0.420 140 I N 2.790 123.392 120.570 0.053 0.000 2.441 140 I HA 0.633 4.803 4.170 0.000 0.000 0.295 140 I C 0.186 176.478 176.117 0.292 0.000 0.994 140 I CA 0.111 61.468 61.300 0.095 0.000 1.144 140 I CB 1.980 39.968 38.000 -0.021 0.000 1.314 140 I HN 0.648 nan 8.210 nan 0.000 0.445 141 S N 1.780 117.675 115.700 0.324 0.000 2.643 141 S HA 0.556 5.026 4.470 0.000 0.000 0.270 141 S C -0.722 174.017 174.600 0.231 0.000 1.166 141 S CA -0.890 57.474 58.200 0.273 0.000 0.815 141 S CB 1.415 64.684 63.200 0.114 0.000 1.139 141 S HN 0.557 nan 8.310 nan 0.000 0.472 142 D N -0.073 120.340 120.400 0.021 0.000 2.811 142 D HA -0.123 4.517 4.640 0.000 0.000 0.231 142 D C -0.395 175.942 176.300 0.062 0.000 1.157 142 D CA 1.720 55.720 54.000 -0.000 0.000 0.716 142 D CB -1.731 39.086 40.800 0.029 0.000 1.077 142 D HN 0.604 nan 8.370 nan 0.000 0.428 143 F N -1.251 118.717 119.950 0.031 0.000 2.458 143 F HA 0.714 5.241 4.527 0.000 0.000 0.330 143 F C -0.507 175.402 175.800 0.181 0.000 1.082 143 F CA -1.407 56.550 58.000 -0.072 0.000 0.995 143 F CB 1.334 40.121 39.000 -0.355 0.000 1.170 143 F HN -0.102 nan 8.300 nan 0.000 0.478 144 Y N 2.947 123.381 120.300 0.223 0.000 2.441 144 Y HA 0.547 5.097 4.550 0.000 0.000 0.334 144 Y C -2.959 173.203 175.900 0.435 0.000 1.061 144 Y CA -2.573 55.717 58.100 0.316 0.000 1.032 144 Y CB 2.563 41.142 38.460 0.198 0.000 1.266 144 Y HN 0.443 nan 8.280 nan 0.000 0.441 145 P HA 0.185 nan 4.420 nan 0.000 0.272 145 P C -0.489 176.650 177.300 -0.268 0.000 1.254 145 P CA -0.029 62.559 63.100 -0.852 0.000 0.795 145 P CB 0.678 32.019 31.700 -0.600 0.000 1.022 146 G N 0.040 108.372 108.800 -0.780 0.000 2.977 146 G HA2 0.500 4.460 3.960 0.000 0.000 0.306 146 G HA3 0.500 4.460 3.960 0.000 0.000 0.306 146 G C -0.655 174.090 174.900 -0.258 0.000 0.885 146 G CA 0.002 44.581 45.100 -0.869 0.000 1.649 146 G HN 0.596 nan 8.290 nan 0.000 0.514 147 A N 1.278 124.169 122.820 0.119 0.000 2.521 147 A HA 0.605 4.925 4.320 0.000 0.000 0.298 147 A C -1.506 176.087 177.584 0.016 0.000 1.044 147 A CA -0.374 51.677 52.037 0.024 0.000 0.911 147 A CB 1.278 20.225 19.000 -0.090 0.000 1.376 147 A HN 1.201 nan 8.150 nan 0.000 0.392 148 V N 1.880 121.760 119.914 -0.057 0.000 3.114 148 V HA 0.918 5.038 4.120 0.000 0.000 0.308 148 V C -0.265 175.759 176.094 -0.118 0.000 1.168 148 V CA 0.235 62.438 62.300 -0.160 0.000 1.015 148 V CB 2.813 34.356 31.823 -0.467 0.000 1.050 148 V HN 1.548 nan 8.190 nan 0.000 0.433 149 T N 1.541 116.025 114.554 -0.117 0.000 2.856 149 T HA 0.834 5.184 4.350 0.000 0.000 0.283 149 T C -1.050 173.582 174.700 -0.113 0.000 1.008 149 T CA -0.699 61.350 62.100 -0.085 0.000 0.997 149 T CB 1.650 70.480 68.868 -0.063 0.000 0.992 149 T HN 0.562 nan 8.240 nan 0.000 0.454 150 V N 1.473 121.333 119.914 -0.091 0.000 2.531 150 V HA 0.821 4.941 4.120 0.000 0.000 0.301 150 V C -0.073 175.949 176.094 -0.121 0.000 1.034 150 V CA -0.861 61.344 62.300 -0.158 0.000 0.865 150 V CB 1.363 33.083 31.823 -0.171 0.000 0.995 150 V HN 1.352 nan 8.190 nan 0.000 0.424 151 A N 4.048 126.750 122.820 -0.196 0.000 2.386 151 A HA 0.899 5.219 4.320 0.000 0.000 0.311 151 A C -1.679 175.797 177.584 -0.181 0.000 1.068 151 A CA -0.544 51.446 52.037 -0.079 0.000 0.743 151 A CB 1.103 20.084 19.000 -0.032 0.000 1.258 151 A HN 0.763 nan 8.150 nan 0.000 0.429 152 W N 0.849 122.161 121.300 0.020 0.000 2.570 152 W HA 0.661 5.321 4.660 0.000 0.000 0.337 152 W C 0.035 176.589 176.519 0.057 0.000 1.067 152 W CA -0.283 57.088 57.345 0.044 0.000 1.229 152 W CB 1.792 31.282 29.460 0.050 0.000 1.355 152 W HN 0.520 nan 8.180 nan 0.000 0.555 153 K N 2.027 122.624 120.400 0.327 0.000 2.545 153 K HA 0.620 4.940 4.320 0.000 0.000 0.252 153 K C -0.730 175.980 176.600 0.182 0.000 0.948 153 K CA -0.784 55.616 56.287 0.189 0.000 0.827 153 K CB 1.743 34.293 32.500 0.085 0.000 1.128 153 K HN 0.464 nan 8.250 nan 0.000 0.429 154 A N 3.571 126.415 122.820 0.039 0.000 2.310 154 A HA 0.324 4.644 4.320 0.000 0.000 0.300 154 A C 0.202 177.499 177.584 -0.479 0.000 1.269 154 A CA 0.177 51.970 52.037 -0.407 0.000 0.909 154 A CB -0.040 18.736 19.000 -0.372 0.000 1.144 154 A HN 0.951 nan 8.150 nan 0.000 0.540 155 D N 0.996 121.085 120.400 -0.518 0.000 4.635 155 D HA -0.264 4.376 4.640 0.000 0.000 0.145 155 D C 1.525 177.770 176.300 -0.093 0.000 0.678 155 D CA 3.059 56.938 54.000 -0.201 0.000 1.200 155 D CB -1.257 39.540 40.800 -0.005 0.000 0.687 155 D HN 0.958 nan 8.370 nan 0.000 0.557 156 S N -1.356 114.315 115.700 -0.049 0.000 2.589 156 S HA 0.426 4.896 4.470 0.000 0.000 0.235 156 S C 0.621 175.215 174.600 -0.010 0.000 1.051 156 S CA 0.481 58.669 58.200 -0.021 0.000 0.978 156 S CB 0.824 64.018 63.200 -0.010 0.000 0.929 156 S HN 0.295 nan 8.310 nan 0.000 0.523 157 S N 3.824 119.516 115.700 -0.013 0.000 2.672 157 S HA 0.577 5.047 4.470 0.000 0.000 0.276 157 S C -2.592 172.019 174.600 0.018 0.000 1.207 157 S CA -1.166 57.036 58.200 0.005 0.000 1.002 157 S CB 0.966 64.174 63.200 0.014 0.000 0.998 157 S HN 0.368 nan 8.310 nan 0.000 0.542 158 P HA 0.279 nan 4.420 nan 0.000 0.272 158 P C -1.095 176.254 177.300 0.081 0.000 1.240 158 P CA -0.224 62.914 63.100 0.065 0.000 0.791 158 P CB 0.705 32.437 31.700 0.054 0.000 0.978 159 V N 1.588 121.577 119.914 0.125 0.000 2.697 159 V HA 0.235 4.355 4.120 0.000 0.000 0.296 159 V C 0.415 176.592 176.094 0.139 0.000 1.140 159 V CA -0.393 61.982 62.300 0.125 0.000 0.921 159 V CB 1.576 33.495 31.823 0.161 0.000 1.036 159 V HN 0.694 nan 8.190 nan 0.000 0.438 160 K N 4.872 125.325 120.400 0.089 0.000 2.370 160 K HA 0.558 4.878 4.320 0.000 0.000 0.194 160 K C 0.818 177.436 176.600 0.030 0.000 1.070 160 K CA 0.616 56.952 56.287 0.083 0.000 0.998 160 K CB 0.764 33.306 32.500 0.070 0.000 0.911 160 K HN 0.953 nan 8.250 nan 0.000 0.533 161 A N 0.833 123.659 122.820 0.010 0.000 2.531 161 A HA 0.370 4.690 4.320 0.000 0.000 0.236 161 A C 0.862 178.400 177.584 -0.077 0.000 1.062 161 A CA 0.724 52.750 52.037 -0.019 0.000 0.760 161 A CB -0.598 18.398 19.000 -0.006 0.000 0.995 161 A HN 0.589 nan 8.150 nan 0.000 0.501 162 G N 0.516 109.271 108.800 -0.076 0.000 2.273 162 G HA2 -0.080 3.880 3.960 0.000 0.000 0.280 162 G HA3 -0.080 3.880 3.960 0.000 0.000 0.280 162 G C -0.046 174.750 174.900 -0.175 0.000 1.047 162 G CA 0.301 45.330 45.100 -0.117 0.000 0.869 162 G HN 1.481 nan 8.290 nan 0.000 0.502 163 V N -0.122 119.723 119.914 -0.115 0.000 2.334 163 V HA 0.550 4.670 4.120 0.000 0.000 0.281 163 V C -0.012 176.104 176.094 0.036 0.000 1.016 163 V CA -0.771 61.472 62.300 -0.096 0.000 0.832 163 V CB 1.700 33.520 31.823 -0.004 0.000 0.999 163 V HN 0.325 nan 8.190 nan 0.000 0.439 164 E N 2.531 122.780 120.200 0.081 0.000 2.133 164 E HA 0.636 4.986 4.350 0.000 0.000 0.274 164 E C -0.507 176.236 176.600 0.238 0.000 0.930 164 E CA -0.079 56.400 56.400 0.132 0.000 0.770 164 E CB 1.736 31.492 29.700 0.093 0.000 1.104 164 E HN 0.702 nan 8.360 nan 0.000 0.403 165 T N 2.257 116.925 114.554 0.190 0.000 2.879 165 T HA 0.358 4.708 4.350 0.000 0.000 0.290 165 T C -0.144 174.649 174.700 0.155 0.000 0.993 165 T CA -0.929 61.289 62.100 0.197 0.000 0.975 165 T CB 1.132 70.099 68.868 0.165 0.000 0.981 165 T HN 0.556 nan 8.240 nan 0.000 0.439 166 T N 0.724 115.382 114.554 0.173 0.000 2.766 166 T HA 0.478 4.828 4.350 0.000 0.000 0.295 166 T C 0.705 175.482 174.700 0.129 0.000 1.024 166 T CA -0.649 61.538 62.100 0.145 0.000 1.018 166 T CB 0.351 69.319 68.868 0.165 0.000 1.002 166 T HN 0.633 nan 8.240 nan 0.000 0.532 167 T N -0.301 114.324 114.554 0.118 0.000 2.899 167 T HA 0.531 4.881 4.350 0.000 0.000 0.284 167 T C -2.446 172.351 174.700 0.163 0.000 1.004 167 T CA -1.678 60.492 62.100 0.116 0.000 1.043 167 T CB 0.427 69.350 68.868 0.092 0.000 1.013 167 T HN 0.698 nan 8.240 nan 0.000 0.518 168 P HA 0.164 nan 4.420 nan 0.000 0.266 168 P C -0.578 176.892 177.300 0.283 0.000 1.193 168 P CA -0.149 63.131 63.100 0.301 0.000 0.770 168 P CB 0.659 32.520 31.700 0.268 0.000 0.836 169 S N 0.981 116.859 115.700 0.295 0.000 2.557 169 S HA 0.274 4.744 4.470 0.000 0.000 0.291 169 S C -0.527 174.092 174.600 0.031 0.000 1.116 169 S CA -0.922 57.386 58.200 0.180 0.000 0.992 169 S CB 0.845 64.105 63.200 0.101 0.000 1.028 169 S HN 0.426 nan 8.310 nan 0.000 0.484 170 K N 3.710 124.042 120.400 -0.113 0.000 2.349 170 K HA 0.199 4.519 4.320 0.000 0.000 0.288 170 K C 0.117 176.519 176.600 -0.329 0.000 1.058 170 K CA -0.088 55.871 56.287 -0.547 0.000 0.953 170 K CB 0.370 32.636 32.500 -0.390 0.000 0.997 170 K HN 0.680 nan 8.250 nan 0.000 0.477 171 Q N 1.010 120.584 119.800 -0.377 0.000 2.316 171 Q HA 0.022 4.362 4.340 0.000 0.000 0.215 171 Q C 1.440 177.334 176.000 -0.176 0.000 1.020 171 Q CA -0.059 55.617 55.803 -0.212 0.000 0.970 171 Q CB 1.044 29.669 28.738 -0.188 0.000 1.187 171 Q HN 0.862 nan 8.270 nan 0.000 0.546 172 S N 0.569 116.202 115.700 -0.112 0.000 2.382 172 S HA -0.177 4.293 4.470 0.000 0.000 0.228 172 S C 1.172 175.716 174.600 -0.093 0.000 1.027 172 S CA 1.510 59.658 58.200 -0.086 0.000 0.991 172 S CB -0.363 62.802 63.200 -0.058 0.000 0.823 172 S HN 0.798 nan 8.310 nan 0.000 0.469 173 N N 2.153 120.793 118.700 -0.100 0.000 2.485 173 N HA -0.021 4.719 4.740 0.000 0.000 0.199 173 N C -0.016 175.418 175.510 -0.127 0.000 1.236 173 N CA 0.620 53.613 53.050 -0.095 0.000 0.852 173 N CB -1.475 36.965 38.487 -0.078 0.000 1.018 173 N HN 0.701 nan 8.380 nan 0.000 0.457 174 N N -1.111 117.490 118.700 -0.165 0.000 2.815 174 N HA -0.195 4.545 4.740 0.000 0.000 0.247 174 N C -0.573 174.785 175.510 -0.254 0.000 1.030 174 N CA 0.902 53.828 53.050 -0.206 0.000 0.881 174 N CB -0.538 37.868 38.487 -0.134 0.000 1.134 174 N HN 0.519 nan 8.380 nan 0.000 0.582 175 K N -0.354 119.898 120.400 -0.246 0.000 2.399 175 K HA 0.461 4.781 4.320 0.000 0.000 0.247 175 K C -0.512 175.778 176.600 -0.517 0.000 1.036 175 K CA -0.215 55.973 56.287 -0.165 0.000 0.977 175 K CB 0.478 32.923 32.500 -0.092 0.000 1.272 175 K HN -0.031 nan 8.250 nan 0.000 0.501 176 Y N -0.805 119.155 120.300 -0.567 0.000 2.587 176 Y HA 0.576 5.126 4.550 0.000 0.000 0.337 176 Y C -0.262 175.022 175.900 -1.026 0.000 1.065 176 Y CA -0.902 56.699 58.100 -0.831 0.000 1.126 176 Y CB 2.108 40.006 38.460 -0.937 0.000 1.279 176 Y HN 0.567 nan 8.280 nan 0.000 0.489 177 A N 0.718 123.398 122.820 -0.234 0.000 2.475 177 A HA 0.979 5.299 4.320 0.000 0.000 0.301 177 A C -1.434 176.367 177.584 0.361 0.000 1.059 177 A CA -0.218 51.905 52.037 0.142 0.000 0.710 177 A CB 1.343 20.384 19.000 0.068 0.000 1.288 177 A HN 1.036 nan 8.150 nan 0.000 0.408 178 A N 0.376 123.441 122.820 0.409 0.000 2.593 178 A HA 0.971 5.291 4.320 0.000 0.000 0.290 178 A C -0.456 177.230 177.584 0.168 0.000 1.126 178 A CA 0.081 52.285 52.037 0.278 0.000 0.695 178 A CB 1.282 20.441 19.000 0.266 0.000 1.290 178 A HN 2.451 nan 8.150 nan 0.000 0.414 179 S N -0.442 115.340 115.700 0.137 0.000 2.533 179 S HA 0.784 5.254 4.470 0.000 0.000 0.271 179 S C -0.815 173.841 174.600 0.094 0.000 1.143 179 S CA -0.151 58.088 58.200 0.066 0.000 0.891 179 S CB 1.414 64.660 63.200 0.077 0.000 1.105 179 S HN 1.788 nan 8.310 nan 0.000 0.468 180 S N 0.980 116.685 115.700 0.008 0.000 2.542 180 S HA 0.805 5.275 4.470 0.000 0.000 0.293 180 S C -2.071 172.603 174.600 0.123 0.000 1.089 180 S CA -0.513 57.822 58.200 0.226 0.000 0.961 180 S CB 0.783 64.207 63.200 0.373 0.000 1.062 180 S HN 0.641 nan 8.310 nan 0.000 0.483 181 Y N 2.566 122.995 120.300 0.214 0.000 2.338 181 Y HA 0.558 5.108 4.550 0.000 0.000 0.333 181 Y C -0.548 175.119 175.900 -0.389 0.000 0.968 181 Y CA -0.854 57.230 58.100 -0.026 0.000 1.123 181 Y CB 1.653 40.087 38.460 -0.043 0.000 1.165 181 Y HN 0.525 nan 8.280 nan 0.000 0.452 182 L N 3.295 124.112 121.223 -0.677 0.000 2.277 182 L HA 0.564 4.904 4.340 0.000 0.000 0.284 182 L C -0.378 176.184 176.870 -0.515 0.000 1.028 182 L CA -0.081 54.191 54.840 -0.947 0.000 0.835 182 L CB 0.703 41.723 42.059 -1.731 0.000 1.215 182 L HN 0.515 nan 8.230 nan 0.000 0.425 183 S N 5.394 120.894 115.700 -0.334 0.000 2.528 183 S HA 0.651 5.121 4.470 0.000 0.000 0.277 183 S C -0.469 173.998 174.600 -0.222 0.000 1.297 183 S CA -0.244 57.819 58.200 -0.227 0.000 1.052 183 S CB 0.648 63.758 63.200 -0.150 0.000 0.917 183 S HN 0.457 nan 8.310 nan 0.000 0.492 184 L N 2.849 123.958 121.223 -0.191 0.000 2.409 184 L HA 0.499 4.839 4.340 0.000 0.000 0.262 184 L C 0.532 177.381 176.870 -0.034 0.000 0.992 184 L CA -0.400 54.371 54.840 -0.115 0.000 0.817 184 L CB 2.002 43.965 42.059 -0.161 0.000 1.350 184 L HN 0.769 nan 8.230 nan 0.000 0.411 185 T N -0.542 114.031 114.554 0.032 0.000 2.899 185 T HA 0.351 4.701 4.350 0.000 0.000 0.295 185 T C -2.023 172.745 174.700 0.114 0.000 1.033 185 T CA -1.410 60.721 62.100 0.052 0.000 1.084 185 T CB 0.996 69.898 68.868 0.058 0.000 0.979 185 T HN 0.442 nan 8.240 nan 0.000 0.532 186 P HA -0.122 nan 4.420 nan 0.000 0.216 186 P C 1.215 178.644 177.300 0.215 0.000 1.150 186 P CA 1.118 64.323 63.100 0.174 0.000 0.843 186 P CB 0.086 31.855 31.700 0.114 0.000 0.787 187 E N -0.316 119.972 120.200 0.147 0.000 2.017 187 E HA -0.197 4.153 4.350 0.000 0.000 0.193 187 E C 2.149 178.847 176.600 0.165 0.000 0.997 187 E CA 1.295 57.768 56.400 0.121 0.000 0.804 187 E CB -1.136 28.612 29.700 0.080 0.000 0.757 187 E HN 0.363 nan 8.360 nan 0.000 0.448 188 Q N -0.327 119.602 119.800 0.215 0.000 2.133 188 Q HA -0.213 4.127 4.340 0.000 0.000 0.208 188 Q C 2.026 178.329 176.000 0.507 0.000 0.991 188 Q CA 1.545 57.551 55.803 0.338 0.000 0.867 188 Q CB -0.423 28.511 28.738 0.327 0.000 0.911 188 Q HN 0.499 nan 8.270 nan 0.000 0.417 189 W N 2.558 124.004 121.300 0.244 0.000 2.380 189 W HA -0.255 4.405 4.660 -0.000 0.000 0.317 189 W C 2.033 178.689 176.519 0.228 0.000 1.196 189 W CA 1.716 59.222 57.345 0.269 0.000 1.307 189 W CB -0.070 29.456 29.460 0.109 0.000 1.157 189 W HN 0.088 nan 8.180 nan 0.000 0.483 190 K N 1.463 121.841 120.400 -0.037 0.000 2.211 190 K HA -0.141 4.179 4.320 0.000 0.000 0.204 190 K C 1.633 178.126 176.600 -0.178 0.000 1.047 190 K CA 2.141 58.315 56.287 -0.189 0.000 0.935 190 K CB -0.794 31.693 32.500 -0.022 0.000 0.728 190 K HN -0.026 nan 8.250 nan 0.000 0.452 191 S N 0.769 116.416 115.700 -0.089 0.000 2.288 191 S HA -0.069 4.401 4.470 0.000 0.000 0.174 191 S C 0.101 174.570 174.600 -0.218 0.000 1.328 191 S CA 0.086 58.188 58.200 -0.164 0.000 2.112 191 S CB -0.719 62.350 63.200 -0.218 0.000 0.609 191 S HN 0.471 nan 8.310 nan 0.000 0.358 192 H N 2.136 121.119 119.070 -0.144 0.000 3.183 192 H HA -0.074 4.482 4.556 0.000 0.000 0.306 192 H C 1.213 176.388 175.328 -0.255 0.000 0.976 192 H CA 0.761 56.672 56.048 -0.229 0.000 1.315 192 H CB 0.230 29.748 29.762 -0.407 0.000 1.197 192 H HN 0.414 nan 8.280 nan 0.000 0.592 193 K N 1.353 121.695 120.400 -0.097 0.000 2.147 193 K HA -0.070 4.250 4.320 0.000 0.000 0.205 193 K C 0.782 177.313 176.600 -0.115 0.000 1.049 193 K CA 1.409 57.631 56.287 -0.108 0.000 0.936 193 K CB 0.171 32.628 32.500 -0.071 0.000 0.722 193 K HN 0.663 nan 8.250 nan 0.000 0.446 194 S N -1.658 113.971 115.700 -0.118 0.000 2.636 194 S HA 0.463 4.933 4.470 0.000 0.000 0.268 194 S C -1.739 172.795 174.600 -0.110 0.000 1.159 194 S CA -1.138 57.030 58.200 -0.053 0.000 0.815 194 S CB 0.960 64.163 63.200 0.006 0.000 1.130 194 S HN 0.052 nan 8.310 nan 0.000 0.471 195 Y N -0.017 120.393 120.300 0.183 0.000 2.470 195 Y HA 0.721 5.271 4.550 0.000 0.000 0.341 195 Y C -0.282 175.744 175.900 0.209 0.000 1.021 195 Y CA -0.317 57.926 58.100 0.238 0.000 1.025 195 Y CB 2.787 41.495 38.460 0.412 0.000 1.266 195 Y HN 0.897 nan 8.280 nan 0.000 0.448 196 S N 1.474 117.381 115.700 0.345 0.000 2.526 196 S HA 0.476 4.946 4.470 0.000 0.000 0.293 196 S C -1.446 173.178 174.600 0.041 0.000 1.092 196 S CA -0.672 57.625 58.200 0.161 0.000 0.980 196 S CB 1.756 64.993 63.200 0.062 0.000 1.048 196 S HN 0.721 nan 8.310 nan 0.000 0.483 197 c N 4.132 122.620 118.600 -0.186 0.000 2.264 197 c HA 0.687 5.257 4.570 0.000 0.000 0.324 197 c C -0.518 173.324 174.090 -0.415 0.000 1.267 197 c CA -0.504 55.454 56.329 -0.618 0.000 1.618 197 c CB -0.718 41.327 42.510 -0.776 0.000 2.278 197 c HN 0.942 nan 8.230 nan 0.000 0.499 198 Q N 4.934 124.487 119.800 -0.412 0.000 2.347 198 Q HA 0.713 5.053 4.340 0.000 0.000 0.262 198 Q C -1.348 174.487 176.000 -0.275 0.000 0.980 198 Q CA -0.494 55.153 55.803 -0.260 0.000 0.867 198 Q CB 1.315 29.954 28.738 -0.165 0.000 1.242 198 Q HN 0.480 nan 8.270 nan 0.000 0.453 199 V N 3.354 123.131 119.914 -0.230 0.000 2.384 199 V HA 0.551 4.671 4.120 0.000 0.000 0.287 199 V C -0.386 175.615 176.094 -0.156 0.000 1.020 199 V CA -0.563 61.606 62.300 -0.218 0.000 0.850 199 V CB 1.701 33.376 31.823 -0.245 0.000 0.987 199 V HN 0.952 nan 8.190 nan 0.000 0.436 200 T N 4.525 119.000 114.554 -0.132 0.000 2.779 200 T HA 0.473 4.823 4.350 0.000 0.000 0.280 200 T C -0.718 173.951 174.700 -0.051 0.000 0.987 200 T CA -0.299 61.752 62.100 -0.081 0.000 0.966 200 T CB 0.578 69.401 68.868 -0.074 0.000 0.933 200 T HN 0.767 nan 8.240 nan 0.000 0.442 201 H N 3.172 122.159 119.070 -0.139 0.000 3.108 201 H HA 0.170 4.726 4.556 0.000 0.000 0.329 201 H C -0.547 174.739 175.328 -0.071 0.000 0.978 201 H CA -0.367 55.602 56.048 -0.131 0.000 1.413 201 H CB 0.767 30.425 29.762 -0.173 0.000 1.670 201 H HN 0.688 nan 8.280 nan 0.000 0.512 202 E N 3.831 123.815 120.200 -0.360 0.000 2.340 202 E HA -0.201 4.149 4.350 0.000 0.000 0.240 202 E C 1.052 177.594 176.600 -0.096 0.000 1.154 202 E CA 1.161 57.409 56.400 -0.254 0.000 0.717 202 E CB -1.864 27.669 29.700 -0.278 0.000 1.250 202 E HN 1.158 nan 8.360 nan 0.000 0.386 203 G N -0.958 107.796 108.800 -0.078 0.000 2.377 203 G HA2 -0.380 3.580 3.960 0.000 0.000 0.250 203 G HA3 -0.380 3.580 3.960 0.000 0.000 0.250 203 G C 0.403 175.288 174.900 -0.024 0.000 1.039 203 G CA 0.567 45.641 45.100 -0.044 0.000 0.625 203 G HN 0.478 nan 8.290 nan 0.000 0.526 204 S N 0.909 116.606 115.700 -0.005 0.000 2.452 204 S HA 0.608 5.078 4.470 0.000 0.000 0.284 204 S C 0.151 174.751 174.600 0.001 0.000 1.171 204 S CA 0.472 58.676 58.200 0.007 0.000 1.064 204 S CB 1.814 65.034 63.200 0.033 0.000 0.967 204 S HN 0.648 nan 8.310 nan 0.000 0.484 205 T N 2.774 117.316 114.554 -0.020 0.000 2.929 205 T HA 0.641 4.991 4.350 0.000 0.000 0.284 205 T C -0.873 173.798 174.700 -0.049 0.000 1.014 205 T CA -0.480 61.595 62.100 -0.041 0.000 1.051 205 T CB 0.578 69.416 68.868 -0.051 0.000 1.028 205 T HN 0.316 nan 8.240 nan 0.000 0.485 206 V N 5.103 124.972 119.914 -0.074 0.000 2.577 206 V HA 0.513 4.633 4.120 0.000 0.000 0.303 206 V C -0.321 175.709 176.094 -0.108 0.000 1.042 206 V CA -0.826 61.426 62.300 -0.080 0.000 0.872 206 V CB 1.640 33.414 31.823 -0.082 0.000 0.998 206 V HN 0.997 nan 8.190 nan 0.000 0.423 207 E N 4.704 124.848 120.200 -0.094 0.000 2.299 207 E HA 0.791 5.141 4.350 0.000 0.000 0.265 207 E C -1.458 175.086 176.600 -0.094 0.000 0.911 207 E CA -1.161 55.172 56.400 -0.112 0.000 0.789 207 E CB 2.867 32.512 29.700 -0.092 0.000 1.246 207 E HN 0.322 nan 8.360 nan 0.000 0.427 208 K N 0.642 120.980 120.400 -0.103 0.000 2.477 208 K HA 0.496 4.816 4.320 0.000 0.000 0.255 208 K C -1.273 175.308 176.600 -0.032 0.000 0.952 208 K CA -0.751 55.491 56.287 -0.075 0.000 0.826 208 K CB 2.187 34.624 32.500 -0.105 0.000 1.331 208 K HN 0.745 nan 8.250 nan 0.000 0.437 209 T N -0.811 113.750 114.554 0.010 0.000 2.883 209 T HA 0.722 5.072 4.350 0.000 0.000 0.301 209 T C -1.414 173.356 174.700 0.116 0.000 1.158 209 T CA -0.603 61.545 62.100 0.081 0.000 1.007 209 T CB 1.276 70.186 68.868 0.071 0.000 1.186 209 T HN 0.349 nan 8.240 nan 0.000 0.499 210 V N 0.222 120.268 119.914 0.220 0.000 2.971 210 V HA 1.031 5.151 4.120 0.000 0.000 0.309 210 V C -0.434 175.873 176.094 0.355 0.000 1.130 210 V CA -1.044 61.423 62.300 0.278 0.000 0.964 210 V CB 1.177 33.198 31.823 0.330 0.000 1.029 210 V HN 1.351 nan 8.190 nan 0.000 0.427 211 A N 3.347 126.324 122.820 0.262 0.000 2.374 211 A HA 1.045 5.365 4.320 0.000 0.000 0.317 211 A C -2.699 174.909 177.584 0.041 0.000 1.094 211 A CA -1.856 50.230 52.037 0.081 0.000 0.765 211 A CB 1.219 20.231 19.000 0.019 0.000 1.268 211 A HN 0.813 nan 8.150 nan 0.000 0.438 212 P HA 0.343 nan 4.420 nan 0.000 0.272 212 P C 0.162 177.436 177.300 -0.044 0.000 1.254 212 P CA 0.059 62.946 63.100 -0.356 0.000 0.795 212 P CB 0.477 31.695 31.700 -0.804 0.000 1.022 213 T N 0.000 114.580 114.554 0.044 0.000 3.816 213 T HA 0.000 4.350 4.350 0.000 0.000 0.228 213 T CA 0.000 62.133 62.100 0.055 0.000 1.349 213 T CB 0.000 68.931 68.868 0.105 0.000 0.612 213 T HN 0.000 nan 8.240 nan 0.000 0.658