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 2r8s_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcRASQSVS SAVAWYQQKP GKAPKLLIYS DATA SEQUENCE ASSLYSGVPS RFSGSRSGTD FTLTISSLQP EDFATYYcQQ SYSSPITFGQ DATA SEQUENCE GTKVEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RGEC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.311 176.300 0.019 0.000 2.045 1 D CA 0.000 54.008 54.000 0.014 0.000 0.868 1 D CB 0.000 40.805 40.800 0.009 0.000 0.688 2 I N 1.259 121.838 120.570 0.016 0.000 2.342 2 I HA 0.194 4.364 4.170 -0.001 0.000 0.291 2 I C 0.107 176.228 176.117 0.006 0.000 1.010 2 I CA -0.417 60.892 61.300 0.016 0.000 1.308 2 I CB 0.862 38.873 38.000 0.019 0.000 1.400 2 I HN 0.023 nan 8.210 nan 0.000 0.488 3 Q N 6.462 126.270 119.800 0.014 0.000 2.243 3 Q HA 0.478 4.817 4.340 -0.001 0.000 0.252 3 Q C -0.817 175.193 176.000 0.017 0.000 0.909 3 Q CA -0.522 55.293 55.803 0.020 0.000 0.922 3 Q CB 1.848 30.604 28.738 0.030 0.000 1.215 3 Q HN 0.447 nan 8.270 nan 0.000 0.427 4 M N 2.391 122.001 119.600 0.016 0.000 2.047 4 M HA 0.257 4.736 4.480 -0.001 0.000 0.342 4 M C -0.827 175.503 176.300 0.051 0.000 1.058 4 M CA -0.240 55.066 55.300 0.010 0.000 0.991 4 M CB 1.077 33.650 32.600 -0.044 0.000 1.474 4 M HN 0.513 nan 8.290 nan 0.000 0.419 5 T N 3.271 117.866 114.554 0.068 0.000 2.738 5 T HA 0.321 4.671 4.350 -0.001 0.000 0.298 5 T C 0.096 174.862 174.700 0.110 0.000 0.962 5 T CA -0.302 61.848 62.100 0.083 0.000 0.972 5 T CB 0.881 69.792 68.868 0.073 0.000 0.928 5 T HN 0.498 nan 8.240 nan 0.000 0.474 6 Q N 2.663 122.536 119.800 0.122 0.000 2.278 6 Q HA 0.491 4.831 4.340 -0.001 0.000 0.257 6 Q C 0.082 176.165 176.000 0.138 0.000 0.928 6 Q CA -0.534 55.367 55.803 0.163 0.000 0.932 6 Q CB 0.767 29.612 28.738 0.178 0.000 1.221 6 Q HN 0.816 nan 8.270 nan 0.000 0.434 7 S N 2.980 118.765 115.700 0.141 0.000 2.766 7 S HA 0.682 5.152 4.470 -0.001 0.000 0.307 7 S C -2.568 172.091 174.600 0.099 0.000 1.121 7 S CA -1.360 56.901 58.200 0.102 0.000 0.980 7 S CB 1.112 64.362 63.200 0.084 0.000 1.159 7 S HN 0.527 nan 8.310 nan 0.000 0.546 8 P HA -0.148 nan 4.420 nan 0.000 0.255 8 P C 0.859 178.203 177.300 0.074 0.000 1.083 8 P CA 1.094 64.232 63.100 0.063 0.000 0.755 8 P CB -0.145 31.585 31.700 0.050 0.000 0.656 9 S N 1.009 116.749 115.700 0.067 0.000 2.428 9 S HA 0.032 4.502 4.470 -0.001 0.000 0.230 9 S C 0.814 175.453 174.600 0.064 0.000 1.014 9 S CA 0.931 59.169 58.200 0.064 0.000 0.957 9 S CB 0.152 63.386 63.200 0.058 0.000 0.784 9 S HN 0.534 nan 8.310 nan 0.000 0.499 10 S N 0.092 115.832 115.700 0.067 0.000 2.541 10 S HA 0.705 5.175 4.470 -0.001 0.000 0.271 10 S C -1.653 172.992 174.600 0.076 0.000 1.133 10 S CA -0.936 57.311 58.200 0.078 0.000 0.876 10 S CB 1.343 64.588 63.200 0.075 0.000 1.105 10 S HN 0.749 nan 8.310 nan 0.000 0.470 11 L N 0.799 122.076 121.223 0.090 0.000 2.540 11 L HA 0.951 5.290 4.340 -0.001 0.000 0.256 11 L C -0.797 176.135 176.870 0.103 0.000 1.001 11 L CA -0.556 54.331 54.840 0.079 0.000 0.843 11 L CB 1.584 43.674 42.059 0.052 0.000 1.436 11 L HN 0.478 nan 8.230 nan 0.000 0.410 12 S N 0.630 116.388 115.700 0.096 0.000 2.532 12 S HA 0.979 5.448 4.470 -0.001 0.000 0.299 12 S C -0.833 173.818 174.600 0.085 0.000 1.105 12 S CA 0.330 58.604 58.200 0.122 0.000 1.018 12 S CB 1.194 64.486 63.200 0.153 0.000 1.021 12 S HN 1.499 nan 8.310 nan 0.000 0.483 13 A N 3.205 126.067 122.820 0.070 0.000 2.587 13 A HA 0.810 5.130 4.320 -0.001 0.000 0.293 13 A C -0.403 177.189 177.584 0.013 0.000 1.087 13 A CA -0.697 51.358 52.037 0.031 0.000 0.692 13 A CB 1.576 20.579 19.000 0.005 0.000 1.291 13 A HN 0.709 nan 8.150 nan 0.000 0.407 14 S N -0.231 115.465 115.700 -0.006 0.000 2.617 14 S HA 0.437 4.906 4.470 -0.001 0.000 0.269 14 S C 0.337 174.916 174.600 -0.034 0.000 1.292 14 S CA -0.509 57.675 58.200 -0.026 0.000 1.010 14 S CB 1.189 64.374 63.200 -0.024 0.000 0.944 14 S HN 0.726 nan 8.310 nan 0.000 0.536 15 V N 2.386 122.274 119.914 -0.043 0.000 2.617 15 V HA 0.321 4.441 4.120 -0.001 0.000 0.304 15 V C 1.509 177.577 176.094 -0.042 0.000 1.040 15 V CA 1.687 63.962 62.300 -0.042 0.000 1.149 15 V CB -0.172 31.625 31.823 -0.043 0.000 0.914 15 V HN 1.274 nan 8.190 nan 0.000 0.487 16 G N 3.832 112.602 108.800 -0.049 0.000 2.234 16 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.235 16 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.235 16 G C -0.002 174.865 174.900 -0.056 0.000 0.997 16 G CA 0.039 45.109 45.100 -0.050 0.000 0.623 16 G HN 0.655 nan 8.290 nan 0.000 0.514 17 D N 0.442 120.809 120.400 -0.055 0.000 2.362 17 D HA 0.443 5.083 4.640 -0.001 0.000 0.242 17 D C 0.828 177.080 176.300 -0.080 0.000 1.132 17 D CA -0.206 53.760 54.000 -0.056 0.000 0.907 17 D CB 0.785 41.559 40.800 -0.043 0.000 1.195 17 D HN 0.451 nan 8.370 nan 0.000 0.429 18 R N 1.154 121.606 120.500 -0.080 0.000 2.265 18 R HA 0.354 4.694 4.340 -0.001 0.000 0.314 18 R C -1.157 175.079 176.300 -0.108 0.000 1.053 18 R CA -0.434 55.603 56.100 -0.104 0.000 0.931 18 R CB 0.416 30.662 30.300 -0.090 0.000 1.024 18 R HN 0.126 nan 8.270 nan 0.000 0.457 19 V N 4.165 123.991 119.914 -0.147 0.000 2.435 19 V HA 0.333 4.452 4.120 -0.001 0.000 0.290 19 V C -0.228 175.762 176.094 -0.174 0.000 1.030 19 V CA -0.450 61.762 62.300 -0.147 0.000 0.881 19 V CB 2.004 33.724 31.823 -0.173 0.000 0.983 19 V HN 0.836 nan 8.190 nan 0.000 0.445 20 T N 6.431 120.904 114.554 -0.137 0.000 2.809 20 T HA 0.654 5.003 4.350 -0.001 0.000 0.284 20 T C -0.459 174.166 174.700 -0.124 0.000 0.992 20 T CA -0.121 61.896 62.100 -0.139 0.000 0.957 20 T CB 0.825 69.640 68.868 -0.088 0.000 0.942 20 T HN 0.375 nan 8.240 nan 0.000 0.439 21 I N 3.532 123.994 120.570 -0.181 0.000 2.433 21 I HA 0.451 4.621 4.170 -0.001 0.000 0.292 21 I C 0.579 176.693 176.117 -0.004 0.000 1.001 21 I CA -0.743 60.499 61.300 -0.097 0.000 1.119 21 I CB 2.079 39.984 38.000 -0.159 0.000 1.289 21 I HN 0.621 nan 8.210 nan 0.000 0.438 22 T N 1.784 116.432 114.554 0.158 0.000 2.918 22 T HA 0.558 4.907 4.350 -0.001 0.000 0.286 22 T C -0.805 174.132 174.700 0.396 0.000 1.026 22 T CA -0.756 61.500 62.100 0.261 0.000 1.031 22 T CB 1.810 70.766 68.868 0.146 0.000 1.046 22 T HN 0.629 nan 8.240 nan 0.000 0.479 23 c N 2.792 121.660 118.600 0.447 0.000 2.397 23 c HA 0.715 5.284 4.570 -0.001 0.000 0.325 23 c C -0.078 174.180 174.090 0.281 0.000 1.201 23 c CA -0.749 55.770 56.329 0.316 0.000 1.377 23 c CB 0.272 42.884 42.510 0.170 0.000 2.038 23 c HN 1.132 nan 8.230 nan 0.000 0.457 24 R N 4.395 125.006 120.500 0.184 0.000 2.255 24 R HA 0.674 5.013 4.340 -0.001 0.000 0.326 24 R C -0.062 176.319 176.300 0.135 0.000 0.986 24 R CA -0.100 56.092 56.100 0.155 0.000 0.847 24 R CB 1.039 31.397 30.300 0.096 0.000 1.111 24 R HN 0.880 nan 8.270 nan 0.000 0.452 25 A N 2.781 125.702 122.820 0.167 0.000 2.363 25 A HA 0.180 4.499 4.320 -0.001 0.000 0.270 25 A C 1.062 178.684 177.584 0.063 0.000 1.121 25 A CA -0.168 51.928 52.037 0.099 0.000 0.800 25 A CB 0.808 19.884 19.000 0.126 0.000 1.052 25 A HN 1.000 nan 8.150 nan 0.000 0.493 26 S N 1.133 116.857 115.700 0.039 0.000 2.474 26 S HA -0.014 4.456 4.470 -0.001 0.000 0.235 26 S C 0.632 175.245 174.600 0.023 0.000 0.997 26 S CA 1.041 59.260 58.200 0.031 0.000 0.949 26 S CB -0.474 62.742 63.200 0.027 0.000 0.766 26 S HN 0.939 nan 8.310 nan 0.000 0.517 27 Q N -0.450 119.360 119.800 0.016 0.000 2.648 27 Q HA 0.542 4.881 4.340 -0.001 0.000 0.300 27 Q C -0.989 174.991 176.000 -0.033 0.000 0.954 27 Q CA -0.947 54.856 55.803 -0.000 0.000 0.757 27 Q CB 0.882 29.626 28.738 0.010 0.000 1.482 27 Q HN 0.005 nan 8.270 nan 0.000 0.437 28 S N -0.238 115.414 115.700 -0.079 0.000 2.552 28 S HA 0.136 4.605 4.470 -0.001 0.000 0.289 28 S C 0.526 174.885 174.600 -0.402 0.000 1.304 28 S CA 0.267 58.364 58.200 -0.172 0.000 1.063 28 S CB 0.146 63.236 63.200 -0.184 0.000 0.848 28 S HN 0.766 nan 8.310 nan 0.000 0.499 29 V N 1.911 121.589 119.914 -0.394 0.000 3.078 29 V HA 0.383 4.502 4.120 -0.001 0.000 0.344 29 V C 0.784 176.567 176.094 -0.517 0.000 1.409 29 V CA 0.152 62.075 62.300 -0.628 0.000 1.146 29 V CB -1.194 30.511 31.823 -0.197 0.000 1.126 29 V HN 0.909 nan 8.190 nan 0.000 0.513 30 S N 1.766 117.206 115.700 -0.433 0.000 4.108 30 S HA -0.337 4.132 4.470 -0.001 0.000 0.550 30 S C 1.170 175.839 174.600 0.114 0.000 1.916 30 S CA 2.086 60.236 58.200 -0.084 0.000 4.207 30 S CB -1.575 61.644 63.200 0.031 0.000 0.522 30 S HN 0.839 nan 8.310 nan 0.000 0.534 31 S N 1.321 117.105 115.700 0.140 0.000 2.601 31 S HA 0.540 5.009 4.470 -0.001 0.000 0.244 31 S C 0.324 174.972 174.600 0.080 0.000 1.001 31 S CA 0.331 58.650 58.200 0.199 0.000 0.984 31 S CB 0.692 63.986 63.200 0.156 0.000 0.842 31 S HN 0.870 nan 8.310 nan 0.000 0.474 32 A N 1.761 124.599 122.820 0.031 0.000 3.074 32 A HA 0.495 4.815 4.320 -0.001 0.000 0.251 32 A C 0.017 177.498 177.584 -0.172 0.000 1.695 32 A CA -0.046 51.991 52.037 -0.001 0.000 1.343 32 A CB -0.475 18.593 19.000 0.113 0.000 1.078 32 A HN 0.247 nan 8.150 nan 0.000 0.644 33 V N 0.410 120.163 119.914 -0.268 0.000 2.588 33 V HA 0.735 4.855 4.120 -0.001 0.000 0.304 33 V C 0.252 176.167 176.094 -0.298 0.000 1.042 33 V CA -0.248 61.767 62.300 -0.474 0.000 0.877 33 V CB 1.620 32.829 31.823 -1.023 0.000 0.996 33 V HN 0.748 nan 8.190 nan 0.000 0.425 34 A N 3.782 126.396 122.820 -0.343 0.000 2.384 34 A HA 0.935 5.254 4.320 -0.001 0.000 0.312 34 A C -1.818 175.507 177.584 -0.431 0.000 1.113 34 A CA -0.578 51.298 52.037 -0.269 0.000 0.779 34 A CB 1.252 20.102 19.000 -0.250 0.000 1.307 34 A HN 0.797 nan 8.150 nan 0.000 0.436 35 W N -0.118 121.044 121.300 -0.229 0.000 2.702 35 W HA 0.666 5.325 4.660 -0.001 0.000 0.331 35 W C -1.249 175.109 176.519 -0.269 0.000 1.049 35 W CA 0.034 57.334 57.345 -0.075 0.000 1.230 35 W CB 1.640 31.128 29.460 0.048 0.000 1.408 35 W HN 0.614 nan 8.180 nan 0.000 0.492 36 Y N 1.008 121.570 120.300 0.437 0.000 2.499 36 Y HA 0.359 4.909 4.550 -0.001 0.000 0.347 36 Y C -0.087 175.956 175.900 0.238 0.000 0.987 36 Y CA -1.356 56.907 58.100 0.272 0.000 1.044 36 Y CB 2.140 40.730 38.460 0.217 0.000 1.245 36 Y HN 0.280 nan 8.280 nan 0.000 0.461 37 Q N 2.779 122.687 119.800 0.179 0.000 2.307 37 Q HA 0.323 4.663 4.340 -0.001 0.000 0.262 37 Q C -1.378 174.550 176.000 -0.119 0.000 0.961 37 Q CA -0.780 54.907 55.803 -0.194 0.000 0.882 37 Q CB 1.477 30.072 28.738 -0.239 0.000 1.264 37 Q HN 0.779 nan 8.270 nan 0.000 0.446 38 Q N 3.870 123.568 119.800 -0.171 0.000 2.341 38 Q HA 0.289 4.629 4.340 -0.001 0.000 0.268 38 Q C -1.111 174.765 176.000 -0.207 0.000 1.013 38 Q CA -0.795 54.950 55.803 -0.096 0.000 0.798 38 Q CB 1.091 29.861 28.738 0.054 0.000 1.253 38 Q HN 0.409 nan 8.270 nan 0.000 0.457 39 K N 3.991 124.270 120.400 -0.202 0.000 2.185 39 K HA 0.351 4.670 4.320 -0.001 0.000 0.271 39 K C -2.458 174.066 176.600 -0.126 0.000 1.013 39 K CA -1.977 54.160 56.287 -0.251 0.000 0.943 39 K CB 0.552 32.945 32.500 -0.178 0.000 0.998 39 K HN 0.507 nan 8.250 nan 0.000 0.468 40 P HA -0.073 nan 4.420 nan 0.000 0.261 40 P C 0.656 177.963 177.300 0.012 0.000 1.173 40 P CA 0.891 63.997 63.100 0.010 0.000 0.760 40 P CB 0.231 31.994 31.700 0.105 0.000 0.783 41 G N 1.067 109.870 108.800 0.004 0.000 2.189 41 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.267 41 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.267 41 G C 0.190 175.080 174.900 -0.018 0.000 0.975 41 G CA 0.447 45.546 45.100 -0.002 0.000 0.644 41 G HN 0.531 nan 8.290 nan 0.000 0.537 42 K N 0.124 120.506 120.400 -0.030 0.000 2.281 42 K HA 0.840 5.160 4.320 -0.001 0.000 0.242 42 K C 0.546 177.112 176.600 -0.056 0.000 0.971 42 K CA 0.104 56.369 56.287 -0.037 0.000 0.834 42 K CB 1.485 33.965 32.500 -0.034 0.000 1.181 42 K HN 0.658 nan 8.250 nan 0.000 0.435 43 A N 2.566 125.351 122.820 -0.057 0.000 2.445 43 A HA 0.352 4.671 4.320 -0.001 0.000 0.242 43 A C -2.119 175.420 177.584 -0.074 0.000 1.075 43 A CA -0.834 51.155 52.037 -0.080 0.000 0.777 43 A CB -0.688 18.273 19.000 -0.065 0.000 1.013 43 A HN 0.453 nan 8.150 nan 0.000 0.493 44 P HA 0.129 nan 4.420 nan 0.000 0.267 44 P C -0.539 176.793 177.300 0.053 0.000 1.200 44 P CA 0.143 63.206 63.100 -0.061 0.000 0.772 44 P CB 0.403 31.951 31.700 -0.253 0.000 0.855 45 K N 2.982 123.467 120.400 0.140 0.000 2.323 45 K HA 0.347 4.667 4.320 -0.001 0.000 0.259 45 K C -0.831 175.894 176.600 0.208 0.000 0.947 45 K CA -0.987 55.383 56.287 0.138 0.000 0.819 45 K CB 0.731 33.262 32.500 0.052 0.000 1.109 45 K HN 0.248 nan 8.250 nan 0.000 0.429 46 L N 5.747 127.043 121.223 0.122 0.000 2.455 46 L HA 0.095 4.435 4.340 -0.001 0.000 0.272 46 L C 0.088 176.934 176.870 -0.041 0.000 1.174 46 L CA 0.637 55.390 54.840 -0.145 0.000 0.869 46 L CB 0.437 42.233 42.059 -0.438 0.000 1.130 46 L HN 0.873 nan 8.230 nan 0.000 0.474 47 L N 4.961 126.149 121.223 -0.058 0.000 2.435 47 L HA 0.319 4.658 4.340 -0.001 0.000 0.195 47 L C -0.041 176.910 176.870 0.135 0.000 1.072 47 L CA -0.028 54.823 54.840 0.019 0.000 0.833 47 L CB 0.120 42.156 42.059 -0.038 0.000 1.081 47 L HN 0.423 nan 8.230 nan 0.000 0.485 48 I N -0.474 120.185 120.570 0.149 0.000 2.647 48 I HA 0.333 4.503 4.170 -0.001 0.000 0.295 48 I C -1.123 175.112 176.117 0.197 0.000 1.078 48 I CA -0.665 60.748 61.300 0.189 0.000 1.048 48 I CB 1.917 40.074 38.000 0.262 0.000 1.239 48 I HN 0.038 nan 8.210 nan 0.000 0.421 49 Y N 1.248 121.574 120.300 0.045 0.000 2.609 49 Y HA 0.568 5.118 4.550 -0.001 0.000 0.342 49 Y C 0.638 176.559 175.900 0.034 0.000 1.058 49 Y CA -1.779 56.314 58.100 -0.012 0.000 1.055 49 Y CB 1.052 39.486 38.460 -0.044 0.000 1.292 49 Y HN 0.582 nan 8.280 nan 0.000 0.476 50 S N 0.657 116.426 115.700 0.114 0.000 3.559 50 S HA -0.122 4.347 4.470 -0.001 0.000 0.369 50 S C 1.077 175.699 174.600 0.036 0.000 0.987 50 S CA 1.512 59.745 58.200 0.054 0.000 1.187 50 S CB -1.659 61.573 63.200 0.053 0.000 0.914 50 S HN 2.497 nan 8.310 nan 0.000 0.480 51 A N -0.983 121.885 122.820 0.078 0.000 2.617 51 A HA -0.332 3.988 4.320 -0.001 0.000 0.236 51 A C 1.602 179.301 177.584 0.192 0.000 0.514 51 A CA 2.412 54.579 52.037 0.216 0.000 1.126 51 A CB -2.466 16.732 19.000 0.330 0.000 1.393 51 A HN 2.184 nan 8.150 nan 0.000 0.693 52 S N -2.020 113.713 115.700 0.055 0.000 2.817 52 S HA 0.538 5.007 4.470 -0.001 0.000 0.262 52 S C 0.220 174.766 174.600 -0.091 0.000 1.051 52 S CA 0.898 59.107 58.200 0.016 0.000 1.185 52 S CB 0.190 63.403 63.200 0.022 0.000 1.152 52 S HN 1.026 nan 8.310 nan 0.000 0.653 53 S N 2.694 118.228 115.700 -0.276 0.000 2.499 53 S HA 0.531 5.001 4.470 -0.001 0.000 0.275 53 S C -0.495 173.898 174.600 -0.345 0.000 1.257 53 S CA -0.478 57.444 58.200 -0.464 0.000 1.050 53 S CB 0.944 63.512 63.200 -1.053 0.000 0.937 53 S HN 0.480 nan 8.310 nan 0.000 0.490 54 L N 5.007 126.173 121.223 -0.093 0.000 2.319 54 L HA 0.378 4.717 4.340 -0.001 0.000 0.280 54 L C -0.479 176.536 176.870 0.242 0.000 1.099 54 L CA -0.218 54.668 54.840 0.076 0.000 0.828 54 L CB -0.038 42.062 42.059 0.068 0.000 1.150 54 L HN 0.642 nan 8.230 nan 0.000 0.442 55 Y N 3.641 124.073 120.300 0.219 0.000 2.300 55 Y HA 0.330 4.879 4.550 -0.001 0.000 0.328 55 Y C 0.735 176.707 175.900 0.120 0.000 1.270 55 Y CA -0.254 57.998 58.100 0.254 0.000 1.352 55 Y CB 0.871 39.441 38.460 0.183 0.000 1.286 55 Y HN 0.750 nan 8.280 nan 0.000 0.536 56 S N 1.722 117.033 115.700 -0.649 0.000 2.579 56 S HA 0.368 4.838 4.470 -0.001 0.000 0.275 56 S C 0.792 175.226 174.600 -0.277 0.000 1.345 56 S CA 0.489 58.441 58.200 -0.414 0.000 1.031 56 S CB 0.393 63.322 63.200 -0.451 0.000 0.892 56 S HN 1.314 nan 8.310 nan 0.000 0.529 57 G N 0.308 109.043 108.800 -0.109 0.000 2.159 57 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.256 57 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.256 57 G C -0.094 174.817 174.900 0.018 0.000 0.977 57 G CA 0.054 45.138 45.100 -0.027 0.000 0.652 57 G HN 0.730 nan 8.290 nan 0.000 0.531 58 V N 1.607 121.538 119.914 0.028 0.000 2.417 58 V HA 0.521 4.641 4.120 -0.001 0.000 0.291 58 V C -1.603 174.561 176.094 0.116 0.000 1.024 58 V CA -1.772 60.552 62.300 0.041 0.000 0.861 58 V CB 1.688 33.529 31.823 0.030 0.000 0.985 58 V HN 0.127 nan 8.190 nan 0.000 0.436 59 P HA 0.069 nan 4.420 nan 0.000 0.266 59 P C 0.879 178.318 177.300 0.231 0.000 1.195 59 P CA 0.024 63.255 63.100 0.218 0.000 0.768 59 P CB 0.546 32.411 31.700 0.275 0.000 0.838 60 S N 2.542 118.316 115.700 0.124 0.000 2.603 60 S HA -0.135 4.334 4.470 -0.001 0.000 0.229 60 S C 1.460 176.096 174.600 0.060 0.000 0.972 60 S CA 0.199 58.455 58.200 0.092 0.000 0.935 60 S CB -0.681 62.546 63.200 0.047 0.000 0.769 60 S HN 0.549 nan 8.310 nan 0.000 0.536 61 R N -0.059 120.455 120.500 0.024 0.000 2.193 61 R HA 0.090 4.429 4.340 -0.001 0.000 0.229 61 R C -0.305 175.869 176.300 -0.210 0.000 1.110 61 R CA 0.456 56.484 56.100 -0.121 0.000 0.988 61 R CB -0.679 29.494 30.300 -0.212 0.000 0.871 61 R HN 0.411 nan 8.270 nan 0.000 0.458 62 F N 2.147 122.076 119.950 -0.034 0.000 2.427 62 F HA 0.249 4.775 4.527 -0.001 0.000 0.352 62 F C 0.565 176.327 175.800 -0.063 0.000 1.100 62 F CA -0.137 57.826 58.000 -0.061 0.000 1.191 62 F CB 1.407 40.396 39.000 -0.018 0.000 1.128 62 F HN 0.111 nan 8.300 nan 0.000 0.533 63 S N 1.264 116.990 115.700 0.044 0.000 2.618 63 S HA 0.938 5.407 4.470 -0.001 0.000 0.277 63 S C -0.655 173.916 174.600 -0.048 0.000 1.138 63 S CA -0.877 57.328 58.200 0.008 0.000 0.844 63 S CB 1.788 64.976 63.200 -0.020 0.000 1.127 63 S HN 0.898 nan 8.310 nan 0.000 0.474 64 G N 0.218 109.013 108.800 -0.008 0.000 2.563 64 G HA2 0.728 4.687 3.960 -0.001 0.000 0.302 64 G HA3 0.728 4.687 3.960 -0.001 0.000 0.302 64 G C -0.890 174.056 174.900 0.075 0.000 1.301 64 G CA -0.650 44.463 45.100 0.022 0.000 0.965 64 G HN 1.424 nan 8.290 nan 0.000 0.480 65 S N -0.021 115.750 115.700 0.117 0.000 2.618 65 S HA 0.805 5.274 4.470 -0.001 0.000 0.277 65 S C -0.831 173.838 174.600 0.116 0.000 1.138 65 S CA -1.062 57.191 58.200 0.088 0.000 0.844 65 S CB 2.550 65.760 63.200 0.017 0.000 1.127 65 S HN 0.889 nan 8.310 nan 0.000 0.474 66 R N 0.088 120.588 120.500 -0.001 0.000 2.621 66 R HA 0.678 5.017 4.340 -0.001 0.000 0.292 66 R C -1.582 174.577 176.300 -0.235 0.000 0.969 66 R CA -0.350 55.605 56.100 -0.242 0.000 0.887 66 R CB 2.001 32.179 30.300 -0.205 0.000 1.180 66 R HN 0.726 nan 8.270 nan 0.000 0.450 67 S N 2.842 118.353 115.700 -0.315 0.000 2.718 67 S HA 0.514 4.984 4.470 -0.001 0.000 0.294 67 S C 0.331 174.780 174.600 -0.251 0.000 1.157 67 S CA 0.519 58.594 58.200 -0.208 0.000 1.121 67 S CB 0.786 63.908 63.200 -0.131 0.000 1.015 67 S HN 1.079 nan 8.310 nan 0.000 0.479 68 G N 3.999 112.671 108.800 -0.214 0.000 2.591 68 G HA2 -0.366 3.593 3.960 -0.001 0.000 0.298 68 G HA3 -0.366 3.593 3.960 -0.001 0.000 0.298 68 G C 0.919 175.663 174.900 -0.260 0.000 1.195 68 G CA 0.989 45.982 45.100 -0.178 0.000 0.989 68 G HN 1.609 nan 8.290 nan 0.000 0.551 69 T N -1.277 113.174 114.554 -0.172 0.000 3.144 69 T HA 0.371 4.720 4.350 -0.001 0.000 0.249 69 T C 0.154 174.774 174.700 -0.133 0.000 1.089 69 T CA 1.082 63.132 62.100 -0.083 0.000 0.989 69 T CB 0.128 69.003 68.868 0.012 0.000 0.992 69 T HN 0.457 nan 8.240 nan 0.000 0.540 70 D N 1.225 121.430 120.400 -0.326 0.000 2.233 70 D HA 0.441 5.080 4.640 -0.001 0.000 0.240 70 D C -1.031 175.022 176.300 -0.412 0.000 1.074 70 D CA -0.317 53.568 54.000 -0.191 0.000 0.838 70 D CB 1.157 41.901 40.800 -0.093 0.000 1.124 70 D HN 0.244 nan 8.370 nan 0.000 0.475 71 F N 0.427 120.464 119.950 0.145 0.000 2.495 71 F HA 0.349 4.875 4.527 -0.001 0.000 0.327 71 F C 0.687 176.704 175.800 0.363 0.000 1.103 71 F CA -0.547 57.602 58.000 0.249 0.000 0.949 71 F CB 2.131 41.287 39.000 0.260 0.000 1.142 71 F HN -0.080 nan 8.300 nan 0.000 0.457 72 T N 4.074 118.861 114.554 0.387 0.000 2.841 72 T HA 0.457 4.806 4.350 -0.001 0.000 0.285 72 T C -1.253 173.341 174.700 -0.176 0.000 0.991 72 T CA -0.471 61.701 62.100 0.119 0.000 0.966 72 T CB 1.465 70.342 68.868 0.016 0.000 0.962 72 T HN 0.370 nan 8.240 nan 0.000 0.438 73 L N 3.721 124.505 121.223 -0.732 0.000 2.275 73 L HA 0.610 4.950 4.340 -0.001 0.000 0.288 73 L C -0.252 176.319 176.870 -0.499 0.000 1.046 73 L CA 0.306 54.567 54.840 -0.965 0.000 0.805 73 L CB 0.997 42.026 42.059 -1.716 0.000 1.193 73 L HN 0.612 nan 8.230 nan 0.000 0.426 74 T N 6.617 120.975 114.554 -0.326 0.000 2.792 74 T HA 0.555 4.905 4.350 -0.001 0.000 0.280 74 T C -0.106 174.424 174.700 -0.283 0.000 0.990 74 T CA -0.168 61.781 62.100 -0.253 0.000 0.960 74 T CB 0.726 69.492 68.868 -0.171 0.000 0.939 74 T HN 0.411 nan 8.240 nan 0.000 0.439 75 I N 2.527 122.887 120.570 -0.350 0.000 2.307 75 I HA 0.234 4.403 4.170 -0.001 0.000 0.289 75 I C 1.186 177.108 176.117 -0.324 0.000 1.021 75 I CA -0.371 60.633 61.300 -0.494 0.000 1.224 75 I CB 1.420 39.059 38.000 -0.602 0.000 1.376 75 I HN 0.588 nan 8.210 nan 0.000 0.470 76 S N 2.830 118.366 115.700 -0.273 0.000 2.436 76 S HA -0.053 4.417 4.470 -0.001 0.000 0.228 76 S C 0.910 175.420 174.600 -0.150 0.000 1.014 76 S CA 0.733 58.829 58.200 -0.174 0.000 0.950 76 S CB 0.059 63.179 63.200 -0.132 0.000 0.784 76 S HN 0.700 nan 8.310 nan 0.000 0.504 77 S N 1.157 116.754 115.700 -0.171 0.000 2.381 77 S HA 0.384 4.853 4.470 -0.001 0.000 0.193 77 S C -0.737 173.778 174.600 -0.141 0.000 1.287 77 S CA -0.731 57.394 58.200 -0.126 0.000 1.199 77 S CB 0.055 63.200 63.200 -0.092 0.000 1.214 77 S HN 0.218 nan 8.310 nan 0.000 0.444 78 L N 4.221 125.363 121.223 -0.135 0.000 2.559 78 L HA 0.279 4.618 4.340 -0.001 0.000 0.282 78 L C 0.037 176.867 176.870 -0.067 0.000 1.232 78 L CA 1.393 56.163 54.840 -0.117 0.000 0.885 78 L CB 0.425 42.438 42.059 -0.077 0.000 1.131 78 L HN 0.611 nan 8.230 nan 0.000 0.498 79 Q N 5.527 125.307 119.800 -0.033 0.000 2.351 79 Q HA 0.403 4.743 4.340 -0.001 0.000 0.273 79 Q C -1.871 174.154 176.000 0.042 0.000 1.077 79 Q CA -1.929 53.876 55.803 0.003 0.000 0.843 79 Q CB 1.120 29.870 28.738 0.020 0.000 1.367 79 Q HN 0.360 nan 8.270 nan 0.000 0.449 80 P HA -0.198 nan 4.420 nan 0.000 0.216 80 P C 0.868 178.238 177.300 0.115 0.000 1.150 80 P CA 1.452 64.573 63.100 0.036 0.000 0.837 80 P CB 0.276 31.972 31.700 -0.006 0.000 0.786 81 E N -0.519 119.758 120.200 0.128 0.000 2.478 81 E HA -0.144 4.205 4.350 -0.001 0.000 0.198 81 E C 0.343 177.083 176.600 0.234 0.000 1.046 81 E CA 0.869 57.379 56.400 0.182 0.000 0.870 81 E CB -0.849 28.932 29.700 0.135 0.000 0.818 81 E HN 0.263 nan 8.360 nan 0.000 0.527 82 D N 1.123 121.671 120.400 0.247 0.000 2.349 82 D HA 0.021 4.661 4.640 -0.001 0.000 0.224 82 D C 0.395 176.900 176.300 0.341 0.000 1.029 82 D CA -0.100 54.097 54.000 0.328 0.000 0.879 82 D CB -0.540 40.425 40.800 0.276 0.000 0.906 82 D HN 0.316 nan 8.370 nan 0.000 0.528 83 F N 1.490 121.534 119.950 0.156 0.000 2.578 83 F HA 0.386 4.912 4.527 -0.001 0.000 0.376 83 F C -0.009 175.851 175.800 0.100 0.000 1.085 83 F CA -0.649 57.434 58.000 0.139 0.000 1.260 83 F CB 0.559 39.600 39.000 0.069 0.000 1.095 83 F HN -0.050 nan 8.300 nan 0.000 0.573 84 A N 3.177 125.792 122.820 -0.343 0.000 2.452 84 A HA 0.534 4.853 4.320 -0.001 0.000 0.294 84 A C -0.936 176.469 177.584 -0.299 0.000 1.010 84 A CA -0.858 50.849 52.037 -0.551 0.000 0.613 84 A CB 0.386 18.956 19.000 -0.716 0.000 1.363 84 A HN 0.781 nan 8.150 nan 0.000 0.463 85 T N 1.250 115.610 114.554 -0.322 0.000 2.799 85 T HA 0.610 4.959 4.350 -0.001 0.000 0.286 85 T C -1.165 173.293 174.700 -0.402 0.000 0.973 85 T CA 0.394 62.341 62.100 -0.254 0.000 1.035 85 T CB 0.178 68.907 68.868 -0.231 0.000 0.932 85 T HN 0.350 nan 8.240 nan 0.000 0.469 86 Y N 1.708 121.930 120.300 -0.130 0.000 2.360 86 Y HA 0.536 5.086 4.550 -0.001 0.000 0.337 86 Y C -0.493 175.414 175.900 0.012 0.000 1.039 86 Y CA -0.899 57.246 58.100 0.075 0.000 1.109 86 Y CB 1.188 39.753 38.460 0.175 0.000 1.201 86 Y HN 0.578 nan 8.280 nan 0.000 0.458 87 Y N 1.551 122.142 120.300 0.485 0.000 2.425 87 Y HA 0.491 5.041 4.550 -0.001 0.000 0.344 87 Y C -0.009 176.090 175.900 0.331 0.000 0.969 87 Y CA -1.437 56.891 58.100 0.379 0.000 1.052 87 Y CB 1.348 39.978 38.460 0.284 0.000 1.215 87 Y HN 0.760 nan 8.280 nan 0.000 0.451 88 c N 1.814 120.461 118.600 0.078 0.000 2.382 88 c HA 0.792 5.361 4.570 -0.001 0.000 0.363 88 c C -0.426 173.558 174.090 -0.176 0.000 1.213 88 c CA -0.581 55.403 56.329 -0.576 0.000 2.363 88 c CB 1.135 42.935 42.510 -1.183 0.000 2.397 88 c HN 0.900 nan 8.230 nan 0.000 0.573 89 Q N 1.242 120.840 119.800 -0.337 0.000 2.345 89 Q HA 0.506 4.845 4.340 -0.001 0.000 0.275 89 Q C -1.545 174.205 176.000 -0.417 0.000 1.063 89 Q CA -0.146 55.414 55.803 -0.405 0.000 0.819 89 Q CB 2.188 30.722 28.738 -0.340 0.000 1.356 89 Q HN 0.944 nan 8.270 nan 0.000 0.418 90 Q N 0.666 120.236 119.800 -0.384 0.000 2.282 90 Q HA 0.559 4.899 4.340 -0.001 0.000 0.260 90 Q C -1.129 174.746 176.000 -0.208 0.000 0.964 90 Q CA -0.450 55.183 55.803 -0.283 0.000 0.880 90 Q CB 2.094 30.704 28.738 -0.214 0.000 1.286 90 Q HN 0.391 nan 8.270 nan 0.000 0.445 91 S N 2.202 117.827 115.700 -0.125 0.000 2.592 91 S HA 0.145 4.615 4.470 -0.001 0.000 0.243 91 S C -0.679 173.919 174.600 -0.004 0.000 1.160 91 S CA -0.421 57.730 58.200 -0.081 0.000 1.145 91 S CB -0.326 62.829 63.200 -0.075 0.000 0.909 91 S HN 0.691 nan 8.310 nan 0.000 0.487 92 Y N 2.657 122.897 120.300 -0.100 0.000 2.389 92 Y HA 0.262 4.812 4.550 -0.001 0.000 0.292 92 Y C 0.849 176.719 175.900 -0.049 0.000 1.117 92 Y CA 0.742 58.806 58.100 -0.062 0.000 1.195 92 Y CB 0.336 38.765 38.460 -0.051 0.000 1.076 92 Y HN 0.401 nan 8.280 nan 0.000 0.548 93 S N -1.072 114.620 115.700 -0.012 0.000 2.579 93 S HA 0.456 4.925 4.470 -0.001 0.000 0.272 93 S C -0.744 173.828 174.600 -0.048 0.000 1.141 93 S CA -0.766 57.387 58.200 -0.078 0.000 0.843 93 S CB 1.402 64.596 63.200 -0.011 0.000 1.122 93 S HN 0.139 nan 8.310 nan 0.000 0.468 94 S N 2.125 117.792 115.700 -0.056 0.000 2.565 94 S HA 0.602 5.072 4.470 -0.001 0.000 0.274 94 S C -2.264 172.320 174.600 -0.027 0.000 1.309 94 S CA -1.049 57.124 58.200 -0.045 0.000 1.043 94 S CB -0.222 62.951 63.200 -0.045 0.000 0.939 94 S HN 0.703 nan 8.310 nan 0.000 0.504 95 P HA 0.288 nan 4.420 nan 0.000 0.278 95 P C -0.385 176.882 177.300 -0.054 0.000 1.238 95 P CA -0.487 62.594 63.100 -0.032 0.000 0.794 95 P CB 0.329 32.018 31.700 -0.018 0.000 0.955 96 I N 1.819 122.342 120.570 -0.079 0.000 2.752 96 I HA 0.000 4.169 4.170 -0.001 0.000 0.289 96 I C 1.083 177.098 176.117 -0.171 0.000 1.197 96 I CA 1.064 62.273 61.300 -0.152 0.000 1.432 96 I CB 0.134 38.025 38.000 -0.182 0.000 1.359 96 I HN 0.490 nan 8.210 nan 0.000 0.571 97 T N 3.148 117.557 114.554 -0.242 0.000 2.907 97 T HA 0.638 4.987 4.350 -0.001 0.000 0.292 97 T C -0.658 173.837 174.700 -0.341 0.000 1.043 97 T CA -0.772 61.228 62.100 -0.167 0.000 1.003 97 T CB 1.559 70.389 68.868 -0.064 0.000 1.084 97 T HN 0.155 nan 8.240 nan 0.000 0.483 98 F N 0.415 120.334 119.950 -0.052 0.000 2.507 98 F HA 0.685 5.211 4.527 -0.001 0.000 0.327 98 F C 1.342 177.157 175.800 0.025 0.000 1.068 98 F CA -0.538 57.442 58.000 -0.033 0.000 0.965 98 F CB 1.500 40.451 39.000 -0.082 0.000 1.192 98 F HN 1.013 nan 8.300 nan 0.000 0.476 99 G N 0.540 109.484 108.800 0.241 0.000 2.667 99 G HA2 0.094 4.053 3.960 -0.001 0.000 0.250 99 G HA3 0.094 4.053 3.960 -0.001 0.000 0.250 99 G C 0.361 175.448 174.900 0.312 0.000 1.212 99 G CA -0.397 44.829 45.100 0.209 0.000 0.874 99 G HN 0.604 nan 8.290 nan 0.000 0.561 100 Q N -0.174 119.757 119.800 0.218 0.000 2.472 100 Q HA 0.165 4.504 4.340 -0.001 0.000 0.208 100 Q C 1.260 177.367 176.000 0.179 0.000 0.958 100 Q CA 0.918 56.845 55.803 0.208 0.000 0.932 100 Q CB 0.176 28.992 28.738 0.129 0.000 1.007 100 Q HN 1.136 nan 8.270 nan 0.000 0.508 101 G N 0.427 109.258 108.800 0.050 0.000 2.697 101 G HA2 -0.145 3.815 3.960 -0.001 0.000 0.686 101 G HA3 -0.145 3.815 3.960 -0.001 0.000 0.686 101 G C -0.767 174.060 174.900 -0.121 0.000 1.179 101 G CA -0.609 44.253 45.100 -0.398 0.000 0.765 101 G HN 0.020 nan 8.290 nan 0.000 0.649 102 T N 1.981 116.490 114.554 -0.075 0.000 2.840 102 T HA 0.508 4.857 4.350 -0.001 0.000 0.287 102 T C 0.229 174.978 174.700 0.081 0.000 0.991 102 T CA -0.569 61.566 62.100 0.059 0.000 0.964 102 T CB 1.536 70.489 68.868 0.140 0.000 0.954 102 T HN 0.665 nan 8.240 nan 0.000 0.438 103 K N 2.926 123.372 120.400 0.078 0.000 2.258 103 K HA 0.522 4.841 4.320 -0.001 0.000 0.284 103 K C -0.808 175.898 176.600 0.177 0.000 1.051 103 K CA -0.434 55.920 56.287 0.113 0.000 0.923 103 K CB 0.595 33.157 32.500 0.103 0.000 1.046 103 K HN 0.311 nan 8.250 nan 0.000 0.474 104 V N 4.791 124.854 119.914 0.249 0.000 2.398 104 V HA 0.223 4.343 4.120 -0.001 0.000 0.286 104 V C -0.487 175.785 176.094 0.297 0.000 1.026 104 V CA -0.601 61.852 62.300 0.256 0.000 0.868 104 V CB 1.346 33.359 31.823 0.317 0.000 0.982 104 V HN 0.887 nan 8.190 nan 0.000 0.443 105 E N 5.451 125.808 120.200 0.260 0.000 2.244 105 E HA 0.631 4.980 4.350 -0.001 0.000 0.266 105 E C -1.223 175.500 176.600 0.206 0.000 0.914 105 E CA -0.859 55.716 56.400 0.291 0.000 0.794 105 E CB 1.761 31.660 29.700 0.331 0.000 1.210 105 E HN 0.329 nan 8.360 nan 0.000 0.414 106 I N 2.128 122.785 120.570 0.144 0.000 2.325 106 I HA 0.224 4.393 4.170 -0.001 0.000 0.291 106 I C 0.292 176.388 176.117 -0.035 0.000 1.019 106 I CA -0.545 60.777 61.300 0.037 0.000 1.302 106 I CB 0.543 38.527 38.000 -0.028 0.000 1.401 106 I HN 0.694 nan 8.210 nan 0.000 0.485 107 K N 7.889 128.275 120.400 -0.024 0.000 2.276 107 K HA 0.451 4.770 4.320 -0.001 0.000 0.283 107 K C -0.131 176.294 176.600 -0.291 0.000 1.044 107 K CA -0.361 55.886 56.287 -0.067 0.000 0.944 107 K CB 0.977 33.517 32.500 0.066 0.000 1.012 107 K HN 0.792 nan 8.250 nan 0.000 0.472 108 R N 0.494 120.622 120.500 -0.621 0.000 2.846 108 R HA 0.348 4.688 4.340 -0.001 0.000 0.263 108 R C -0.826 175.339 176.300 -0.224 0.000 1.080 108 R CA -0.997 54.857 56.100 -0.410 0.000 0.961 108 R CB 0.106 30.124 30.300 -0.470 0.000 1.231 108 R HN 0.566 nan 8.270 nan 0.000 0.465 109 T N -0.826 113.679 114.554 -0.082 0.000 2.906 109 T HA 0.153 4.503 4.350 -0.001 0.000 0.320 109 T C 0.686 175.485 174.700 0.164 0.000 1.088 109 T CA -0.734 61.391 62.100 0.042 0.000 1.120 109 T CB 0.567 69.453 68.868 0.031 0.000 1.000 109 T HN 0.302 nan 8.240 nan 0.000 0.550 110 V N 2.134 122.185 119.914 0.228 0.000 2.673 110 V HA 0.445 4.565 4.120 -0.001 0.000 0.303 110 V C 0.760 177.012 176.094 0.263 0.000 1.046 110 V CA 0.170 62.655 62.300 0.310 0.000 1.126 110 V CB -0.019 31.920 31.823 0.194 0.000 0.934 110 V HN 1.257 nan 8.190 nan 0.000 0.487 111 A N 4.651 127.676 122.820 0.341 0.000 2.359 111 A HA 0.840 5.160 4.320 -0.001 0.000 0.303 111 A C -0.032 177.706 177.584 0.257 0.000 1.066 111 A CA -0.223 51.960 52.037 0.244 0.000 0.730 111 A CB 1.322 20.440 19.000 0.197 0.000 1.211 111 A HN 1.270 nan 8.150 nan 0.000 0.439 112 A N 3.864 126.784 122.820 0.166 0.000 2.351 112 A HA 0.724 5.044 4.320 -0.001 0.000 0.257 112 A C -2.311 175.264 177.584 -0.014 0.000 1.087 112 A CA -1.329 50.752 52.037 0.074 0.000 0.798 112 A CB -0.308 18.733 19.000 0.068 0.000 1.033 112 A HN 0.597 nan 8.150 nan 0.000 0.488 113 P HA 0.177 nan 4.420 nan 0.000 0.275 113 P C -0.554 176.705 177.300 -0.069 0.000 1.227 113 P CA -0.085 62.973 63.100 -0.071 0.000 0.781 113 P CB 0.800 32.305 31.700 -0.326 0.000 0.906 114 S N 1.210 116.899 115.700 -0.019 0.000 2.499 114 S HA 0.304 4.773 4.470 -0.001 0.000 0.275 114 S C 0.237 174.658 174.600 -0.299 0.000 1.257 114 S CA -0.559 57.544 58.200 -0.161 0.000 1.050 114 S CB 0.372 63.531 63.200 -0.068 0.000 0.937 114 S HN 0.207 nan 8.310 nan 0.000 0.490 115 V N 4.453 124.076 119.914 -0.485 0.000 2.435 115 V HA 0.574 4.693 4.120 -0.001 0.000 0.290 115 V C -0.790 174.905 176.094 -0.666 0.000 1.030 115 V CA -0.589 61.474 62.300 -0.395 0.000 0.881 115 V CB 0.670 32.337 31.823 -0.259 0.000 0.983 115 V HN 0.753 nan 8.190 nan 0.000 0.445 116 F N 4.120 124.028 119.950 -0.071 0.000 2.563 116 F HA 0.687 5.214 4.527 -0.001 0.000 0.316 116 F C -0.155 175.510 175.800 -0.226 0.000 1.076 116 F CA -0.689 57.196 58.000 -0.192 0.000 0.921 116 F CB 1.984 40.835 39.000 -0.248 0.000 1.209 116 F HN 0.314 nan 8.300 nan 0.000 0.462 117 I N 2.099 122.585 120.570 -0.140 0.000 2.569 117 I HA 0.583 4.753 4.170 -0.001 0.000 0.296 117 I C -1.741 174.213 176.117 -0.271 0.000 1.028 117 I CA -0.723 60.576 61.300 -0.002 0.000 1.082 117 I CB 1.538 39.671 38.000 0.222 0.000 1.264 117 I HN 0.451 nan 8.210 nan 0.000 0.429 118 F N 7.006 127.057 119.950 0.168 0.000 2.507 118 F HA 0.534 5.060 4.527 -0.001 0.000 0.328 118 F C -2.289 173.429 175.800 -0.136 0.000 1.136 118 F CA -2.143 55.848 58.000 -0.015 0.000 0.930 118 F CB 1.347 40.353 39.000 0.009 0.000 1.166 118 F HN 0.243 nan 8.300 nan 0.000 0.436 119 P HA 0.172 nan 4.420 nan 0.000 0.272 119 P C -2.521 174.677 177.300 -0.171 0.000 1.240 119 P CA -1.242 61.579 63.100 -0.465 0.000 0.791 119 P CB -0.165 31.053 31.700 -0.804 0.000 0.978 120 P HA -0.011 nan 4.420 nan 0.000 0.267 120 P C -0.054 177.145 177.300 -0.168 0.000 1.200 120 P CA 0.223 63.174 63.100 -0.248 0.000 0.772 120 P CB 0.122 31.526 31.700 -0.493 0.000 0.855 121 S N 1.152 116.777 115.700 -0.125 0.000 2.584 121 S HA 0.043 4.512 4.470 -0.001 0.000 0.270 121 S C 0.852 175.405 174.600 -0.078 0.000 1.346 121 S CA -0.231 57.918 58.200 -0.085 0.000 1.018 121 S CB 0.320 63.476 63.200 -0.073 0.000 0.899 121 S HN 0.340 nan 8.310 nan 0.000 0.542 122 D N 0.823 121.197 120.400 -0.043 0.000 2.144 122 D HA -0.091 4.549 4.640 -0.001 0.000 0.200 122 D C 1.767 178.049 176.300 -0.030 0.000 0.978 122 D CA 1.456 55.442 54.000 -0.023 0.000 0.833 122 D CB -0.322 40.476 40.800 -0.003 0.000 0.961 122 D HN 0.879 nan 8.370 nan 0.000 0.470 123 E N 0.526 120.705 120.200 -0.034 0.000 2.051 123 E HA -0.221 4.129 4.350 -0.001 0.000 0.192 123 E C 2.019 178.593 176.600 -0.044 0.000 0.991 123 E CA 0.919 57.299 56.400 -0.033 0.000 0.799 123 E CB 0.056 29.736 29.700 -0.033 0.000 0.748 123 E HN 0.210 nan 8.360 nan 0.000 0.449 124 Q N 0.180 119.943 119.800 -0.063 0.000 2.096 124 Q HA -0.206 4.134 4.340 -0.001 0.000 0.204 124 Q C 2.378 178.329 176.000 -0.081 0.000 0.982 124 Q CA 1.404 57.162 55.803 -0.076 0.000 0.850 124 Q CB -0.108 28.570 28.738 -0.100 0.000 0.901 124 Q HN 0.320 nan 8.270 nan 0.000 0.422 125 L N 1.282 122.448 121.223 -0.095 0.000 2.046 125 L HA -0.169 4.171 4.340 -0.001 0.000 0.208 125 L C 2.237 179.089 176.870 -0.030 0.000 1.077 125 L CA 1.795 56.583 54.840 -0.087 0.000 0.747 125 L CB -0.509 41.501 42.059 -0.082 0.000 0.896 125 L HN 0.039 nan 8.230 nan 0.000 0.432 126 K N -0.109 120.280 120.400 -0.018 0.000 2.152 126 K HA -0.098 4.221 4.320 -0.001 0.000 0.206 126 K C 2.162 178.756 176.600 -0.010 0.000 1.048 126 K CA 1.397 57.681 56.287 -0.005 0.000 0.933 126 K CB -0.437 32.061 32.500 -0.004 0.000 0.721 126 K HN 0.634 nan 8.250 nan 0.000 0.447 127 S N -1.299 114.388 115.700 -0.021 0.000 2.603 127 S HA 0.055 4.525 4.470 -0.001 0.000 0.229 127 S C 1.248 175.836 174.600 -0.019 0.000 0.972 127 S CA 0.957 59.144 58.200 -0.021 0.000 0.935 127 S CB 0.010 63.193 63.200 -0.028 0.000 0.769 127 S HN 0.411 nan 8.310 nan 0.000 0.536 128 G N -0.620 108.170 108.800 -0.017 0.000 2.184 128 G HA2 -0.144 3.815 3.960 -0.001 0.000 0.206 128 G HA3 -0.144 3.815 3.960 -0.001 0.000 0.206 128 G C 0.077 174.965 174.900 -0.020 0.000 0.995 128 G CA -0.016 45.079 45.100 -0.010 0.000 0.651 128 G HN 0.697 nan 8.290 nan 0.000 0.511 129 T N 0.175 114.700 114.554 -0.048 0.000 2.900 129 T HA 0.770 5.119 4.350 -0.001 0.000 0.295 129 T C -0.343 174.273 174.700 -0.139 0.000 1.044 129 T CA 0.311 62.368 62.100 -0.071 0.000 0.995 129 T CB 2.090 70.918 68.868 -0.066 0.000 1.072 129 T HN 1.464 nan 8.240 nan 0.000 0.473 130 A N 1.803 124.507 122.820 -0.192 0.000 2.311 130 A HA 0.703 5.022 4.320 -0.001 0.000 0.306 130 A C -0.148 177.268 177.584 -0.280 0.000 1.189 130 A CA -0.680 51.135 52.037 -0.370 0.000 0.791 130 A CB 0.746 19.343 19.000 -0.671 0.000 1.172 130 A HN 0.645 nan 8.150 nan 0.000 0.481 131 S N 1.544 117.099 115.700 -0.242 0.000 2.422 131 S HA 0.468 4.937 4.470 -0.001 0.000 0.308 131 S C -0.142 174.357 174.600 -0.168 0.000 1.097 131 S CA -0.440 57.652 58.200 -0.180 0.000 1.099 131 S CB 0.991 64.119 63.200 -0.119 0.000 0.976 131 S HN 0.563 nan 8.310 nan 0.000 0.471 132 V N 4.537 124.341 119.914 -0.182 0.000 2.394 132 V HA 0.505 4.625 4.120 -0.001 0.000 0.282 132 V C 0.155 176.311 176.094 0.104 0.000 1.031 132 V CA -0.805 61.475 62.300 -0.033 0.000 0.881 132 V CB 1.156 32.947 31.823 -0.055 0.000 0.982 132 V HN 0.696 nan 8.190 nan 0.000 0.451 133 V N 2.413 122.538 119.914 0.351 0.000 2.513 133 V HA 0.696 4.816 4.120 -0.001 0.000 0.299 133 V C -0.340 176.149 176.094 0.658 0.000 1.035 133 V CA -0.607 61.966 62.300 0.456 0.000 0.889 133 V CB 1.347 33.339 31.823 0.282 0.000 0.988 133 V HN 0.966 nan 8.190 nan 0.000 0.440 134 c N 7.341 126.311 118.600 0.618 0.000 2.301 134 c HA 0.653 5.223 4.570 -0.001 0.000 0.323 134 c C -0.355 173.916 174.090 0.302 0.000 1.265 134 c CA -0.643 55.896 56.329 0.351 0.000 1.503 134 c CB 0.103 42.610 42.510 -0.006 0.000 2.195 134 c HN 1.115 nan 8.230 nan 0.000 0.477 135 L N 6.620 128.047 121.223 0.339 0.000 2.282 135 L HA 0.616 4.956 4.340 -0.001 0.000 0.288 135 L C -1.364 175.671 176.870 0.275 0.000 1.033 135 L CA -0.520 54.534 54.840 0.358 0.000 0.807 135 L CB 1.322 43.691 42.059 0.517 0.000 1.209 135 L HN 0.623 nan 8.230 nan 0.000 0.423 136 L N 5.375 126.732 121.223 0.223 0.000 2.276 136 L HA 0.416 4.755 4.340 -0.001 0.000 0.286 136 L C -0.218 176.865 176.870 0.355 0.000 1.024 136 L CA -0.063 54.871 54.840 0.157 0.000 0.826 136 L CB 1.033 43.058 42.059 -0.056 0.000 1.211 136 L HN 0.509 nan 8.230 nan 0.000 0.422 137 N N 3.116 122.018 118.700 0.336 0.000 2.400 137 N HA 0.358 5.098 4.740 -0.001 0.000 0.288 137 N C -0.570 175.108 175.510 0.279 0.000 1.024 137 N CA -0.211 53.033 53.050 0.324 0.000 0.894 137 N CB 0.748 39.454 38.487 0.365 0.000 1.173 137 N HN 0.378 nan 8.380 nan 0.000 0.487 138 N N 1.561 120.357 118.700 0.160 0.000 2.699 138 N HA -0.212 4.527 4.740 -0.001 0.000 0.257 138 N C -1.294 174.279 175.510 0.105 0.000 1.077 138 N CA 0.793 53.874 53.050 0.052 0.000 0.702 138 N CB -1.612 36.915 38.487 0.067 0.000 0.886 138 N HN 0.482 nan 8.380 nan 0.000 0.549 139 F N -1.402 118.583 119.950 0.058 0.000 2.594 139 F HA 0.852 5.378 4.527 -0.001 0.000 0.335 139 F C -0.365 175.583 175.800 0.247 0.000 1.058 139 F CA -1.369 56.641 58.000 0.018 0.000 0.981 139 F CB 1.367 40.186 39.000 -0.301 0.000 1.289 139 F HN 0.037 nan 8.300 nan 0.000 0.490 140 Y N 1.767 122.299 120.300 0.387 0.000 2.480 140 Y HA 0.506 5.056 4.550 -0.001 0.000 0.329 140 Y C -3.030 173.175 175.900 0.510 0.000 1.127 140 Y CA -2.152 56.187 58.100 0.399 0.000 1.037 140 Y CB 2.406 40.983 38.460 0.196 0.000 1.320 140 Y HN 0.522 nan 8.280 nan 0.000 0.446 141 P HA 0.221 nan 4.420 nan 0.000 0.293 141 P C 0.169 177.382 177.300 -0.145 0.000 1.304 141 P CA -0.193 62.307 63.100 -1.000 0.000 0.767 141 P CB 1.217 32.461 31.700 -0.760 0.000 1.247 142 R N -0.479 119.796 120.500 -0.375 0.000 2.152 142 R HA -0.089 4.250 4.340 -0.001 0.000 0.232 142 R C -0.059 176.243 176.300 0.004 0.000 1.117 142 R CA 1.076 56.894 56.100 -0.470 0.000 0.981 142 R CB -0.261 29.483 30.300 -0.926 0.000 0.870 142 R HN 0.482 nan 8.270 nan 0.000 0.451 143 E N 0.227 120.406 120.200 -0.035 0.000 2.299 143 E HA 0.258 4.607 4.350 -0.001 0.000 0.272 143 E C -1.023 175.601 176.600 0.040 0.000 1.043 143 E CA 0.229 56.614 56.400 -0.025 0.000 0.895 143 E CB 1.458 31.108 29.700 -0.083 0.000 1.011 143 E HN 0.315 nan 8.360 nan 0.000 0.432 144 A N 3.580 126.403 122.820 0.005 0.000 2.547 144 A HA 0.567 4.886 4.320 -0.001 0.000 0.297 144 A C -1.091 176.449 177.584 -0.074 0.000 1.056 144 A CA -0.909 51.098 52.037 -0.051 0.000 0.688 144 A CB 1.313 20.138 19.000 -0.292 0.000 1.282 144 A HN 0.440 nan 8.150 nan 0.000 0.400 145 K N 1.763 122.114 120.400 -0.082 0.000 2.274 145 K HA 0.666 4.985 4.320 -0.001 0.000 0.262 145 K C -1.517 175.021 176.600 -0.104 0.000 0.961 145 K CA -0.401 55.843 56.287 -0.071 0.000 0.833 145 K CB 1.541 34.007 32.500 -0.057 0.000 1.102 145 K HN 0.446 nan 8.250 nan 0.000 0.436 146 V N 4.902 124.759 119.914 -0.095 0.000 2.384 146 V HA 0.276 4.395 4.120 -0.001 0.000 0.287 146 V C -0.522 175.491 176.094 -0.136 0.000 1.020 146 V CA -0.778 61.425 62.300 -0.161 0.000 0.850 146 V CB 1.427 33.153 31.823 -0.162 0.000 0.987 146 V HN 0.780 nan 8.190 nan 0.000 0.436 147 Q N 3.125 122.818 119.800 -0.179 0.000 2.316 147 Q HA 0.381 4.721 4.340 -0.001 0.000 0.264 147 Q C -1.363 174.537 176.000 -0.167 0.000 0.987 147 Q CA -0.395 55.352 55.803 -0.094 0.000 0.852 147 Q CB 2.747 31.451 28.738 -0.057 0.000 1.287 147 Q HN 0.722 nan 8.270 nan 0.000 0.448 148 W N 2.278 123.581 121.300 0.005 0.000 2.365 148 W HA 0.349 5.009 4.660 -0.001 0.000 0.316 148 W C 0.131 176.636 176.519 -0.023 0.000 1.164 148 W CA -0.337 57.015 57.345 0.012 0.000 1.204 148 W CB 1.110 30.596 29.460 0.044 0.000 1.213 148 W HN 0.215 nan 8.180 nan 0.000 0.539 149 K N 2.570 123.089 120.400 0.198 0.000 2.397 149 K HA 0.526 4.846 4.320 -0.001 0.000 0.253 149 K C -1.071 175.511 176.600 -0.030 0.000 0.932 149 K CA -1.107 55.208 56.287 0.047 0.000 0.795 149 K CB 2.210 34.695 32.500 -0.026 0.000 1.159 149 K HN 0.312 nan 8.250 nan 0.000 0.424 150 V N -0.405 119.404 119.914 -0.174 0.000 2.384 150 V HA 0.368 4.488 4.120 -0.001 0.000 0.287 150 V C -0.386 175.454 176.094 -0.423 0.000 1.020 150 V CA -0.596 61.425 62.300 -0.464 0.000 0.850 150 V CB 1.210 32.673 31.823 -0.601 0.000 0.987 150 V HN 0.842 nan 8.190 nan 0.000 0.436 151 D N 3.963 124.141 120.400 -0.370 0.000 2.701 151 D HA -0.231 4.408 4.640 -0.001 0.000 0.235 151 D C 0.902 177.116 176.300 -0.144 0.000 1.155 151 D CA 1.392 55.272 54.000 -0.200 0.000 0.649 151 D CB -1.084 39.658 40.800 -0.098 0.000 1.050 151 D HN 1.007 nan 8.370 nan 0.000 0.425 152 N N -2.743 115.875 118.700 -0.135 0.000 2.857 152 N HA -0.254 4.486 4.740 -0.001 0.000 0.242 152 N C 0.177 175.638 175.510 -0.082 0.000 0.983 152 N CA 1.387 54.382 53.050 -0.091 0.000 0.934 152 N CB -1.088 37.358 38.487 -0.068 0.000 1.115 152 N HN 0.602 nan 8.380 nan 0.000 0.593 153 A N 1.102 123.855 122.820 -0.111 0.000 2.396 153 A HA 0.348 4.668 4.320 -0.001 0.000 0.279 153 A C 0.683 178.231 177.584 -0.060 0.000 1.165 153 A CA -0.273 51.710 52.037 -0.090 0.000 0.824 153 A CB 0.385 19.305 19.000 -0.133 0.000 1.100 153 A HN 0.238 nan 8.150 nan 0.000 0.516 154 L N 3.067 124.273 121.223 -0.028 0.000 2.559 154 L HA 0.052 4.391 4.340 -0.001 0.000 0.274 154 L C 0.151 177.031 176.870 0.017 0.000 1.205 154 L CA 0.949 55.790 54.840 0.002 0.000 0.907 154 L CB 0.201 42.260 42.059 0.001 0.000 1.153 154 L HN 0.682 nan 8.230 nan 0.000 0.490 155 Q N 3.229 123.066 119.800 0.062 0.000 2.222 155 Q HA 0.527 4.866 4.340 -0.001 0.000 0.252 155 Q C -0.272 175.773 176.000 0.075 0.000 0.926 155 Q CA -0.355 55.490 55.803 0.069 0.000 0.899 155 Q CB 1.952 30.761 28.738 0.118 0.000 1.250 155 Q HN 0.708 nan 8.270 nan 0.000 0.441 156 S N -1.656 114.074 115.700 0.050 0.000 2.533 156 S HA 0.655 5.125 4.470 -0.001 0.000 0.271 156 S C 0.453 175.074 174.600 0.035 0.000 1.143 156 S CA 0.064 58.293 58.200 0.048 0.000 0.891 156 S CB 1.719 64.940 63.200 0.035 0.000 1.105 156 S HN 0.921 nan 8.310 nan 0.000 0.468 157 G N 2.842 111.664 108.800 0.036 0.000 2.253 157 G HA2 -0.323 3.637 3.960 -0.001 0.000 0.251 157 G HA3 -0.323 3.637 3.960 -0.001 0.000 0.251 157 G C 0.279 175.187 174.900 0.014 0.000 0.998 157 G CA 0.495 45.609 45.100 0.024 0.000 0.621 157 G HN 1.508 nan 8.290 nan 0.000 0.524 158 N N -0.463 118.240 118.700 0.005 0.000 2.328 158 N HA 0.421 5.160 4.740 -0.001 0.000 0.247 158 N C 0.240 175.712 175.510 -0.063 0.000 1.165 158 N CA 0.338 53.372 53.050 -0.027 0.000 0.873 158 N CB 0.739 39.205 38.487 -0.036 0.000 1.125 158 N HN 0.659 nan 8.380 nan 0.000 0.513 159 S N -0.355 115.337 115.700 -0.014 0.000 2.548 159 S HA 0.436 4.905 4.470 -0.001 0.000 0.286 159 S C -1.120 173.516 174.600 0.060 0.000 1.098 159 S CA -0.732 57.468 58.200 -0.000 0.000 0.930 159 S CB 2.456 65.716 63.200 0.100 0.000 1.070 159 S HN 0.216 nan 8.310 nan 0.000 0.480 160 Q N 0.738 120.582 119.800 0.073 0.000 2.423 160 Q HA 0.546 4.885 4.340 -0.001 0.000 0.278 160 Q C -1.229 174.842 176.000 0.118 0.000 1.097 160 Q CA -0.828 55.024 55.803 0.082 0.000 0.809 160 Q CB 2.630 31.399 28.738 0.051 0.000 1.391 160 Q HN 0.893 nan 8.270 nan 0.000 0.428 161 E N -0.158 120.108 120.200 0.110 0.000 2.369 161 E HA 0.724 5.074 4.350 -0.001 0.000 0.270 161 E C -1.303 175.357 176.600 0.101 0.000 0.909 161 E CA -0.857 55.617 56.400 0.124 0.000 0.775 161 E CB 2.328 32.107 29.700 0.131 0.000 1.270 161 E HN 0.302 nan 8.360 nan 0.000 0.445 162 S N 0.998 116.764 115.700 0.110 0.000 2.536 162 S HA 0.533 5.002 4.470 -0.001 0.000 0.287 162 S C -1.309 173.363 174.600 0.120 0.000 1.101 162 S CA -0.599 57.660 58.200 0.099 0.000 0.950 162 S CB 1.533 64.784 63.200 0.085 0.000 1.056 162 S HN 0.418 nan 8.310 nan 0.000 0.481 163 V N 3.704 123.688 119.914 0.115 0.000 2.604 163 V HA 0.556 4.676 4.120 -0.001 0.000 0.305 163 V C 0.693 176.868 176.094 0.135 0.000 1.043 163 V CA -0.840 61.544 62.300 0.139 0.000 0.888 163 V CB 1.693 33.585 31.823 0.115 0.000 0.995 163 V HN 1.022 nan 8.190 nan 0.000 0.429 164 T N 1.184 115.821 114.554 0.138 0.000 2.766 164 T HA 0.467 4.816 4.350 -0.001 0.000 0.295 164 T C -0.021 174.771 174.700 0.153 0.000 1.024 164 T CA -0.447 61.719 62.100 0.110 0.000 1.018 164 T CB 1.084 69.984 68.868 0.054 0.000 1.002 164 T HN 0.602 nan 8.240 nan 0.000 0.532 165 E N 0.099 120.364 120.200 0.109 0.000 2.312 165 E HA 0.287 4.637 4.350 -0.001 0.000 0.259 165 E C 0.041 176.458 176.600 -0.305 0.000 1.122 165 E CA -0.538 55.921 56.400 0.097 0.000 0.922 165 E CB 0.437 30.321 29.700 0.307 0.000 1.109 165 E HN 0.716 nan 8.360 nan 0.000 0.442 166 Q N 0.845 120.129 119.800 -0.859 0.000 2.330 166 Q HA -0.029 4.311 4.340 -0.001 0.000 0.279 166 Q C -0.730 174.722 176.000 -0.913 0.000 1.024 166 Q CA 0.049 55.128 55.803 -1.208 0.000 0.900 166 Q CB 0.518 28.472 28.738 -1.306 0.000 1.221 166 Q HN 0.412 nan 8.270 nan 0.000 0.396 167 D N 0.627 120.679 120.400 -0.580 0.000 2.424 167 D HA -0.041 4.598 4.640 -0.001 0.000 0.244 167 D C 0.731 176.881 176.300 -0.251 0.000 1.134 167 D CA 0.512 54.320 54.000 -0.321 0.000 0.881 167 D CB 0.872 41.536 40.800 -0.227 0.000 1.191 167 D HN 0.553 nan 8.370 nan 0.000 0.445 168 S N 3.006 118.649 115.700 -0.095 0.000 2.481 168 S HA -0.063 4.406 4.470 -0.001 0.000 0.231 168 S C 1.288 175.882 174.600 -0.010 0.000 0.996 168 S CA 0.549 58.757 58.200 0.015 0.000 0.942 168 S CB 0.049 63.308 63.200 0.098 0.000 0.768 168 S HN 0.479 nan 8.310 nan 0.000 0.520 169 K N 1.093 121.467 120.400 -0.043 0.000 2.225 169 K HA 0.068 4.387 4.320 -0.001 0.000 0.204 169 K C 1.016 177.577 176.600 -0.065 0.000 1.047 169 K CA 1.138 57.403 56.287 -0.037 0.000 0.970 169 K CB -0.072 32.412 32.500 -0.026 0.000 0.939 169 K HN 0.517 nan 8.250 nan 0.000 0.472 170 D N -0.649 119.695 120.400 -0.093 0.000 2.398 170 D HA 0.064 4.704 4.640 -0.001 0.000 0.210 170 D C -0.116 176.085 176.300 -0.165 0.000 1.094 170 D CA -0.011 53.926 54.000 -0.104 0.000 0.839 170 D CB 0.587 41.342 40.800 -0.075 0.000 0.963 170 D HN -0.102 nan 8.370 nan 0.000 0.506 171 S N -0.839 114.727 115.700 -0.223 0.000 3.476 171 S HA -0.191 4.279 4.470 -0.001 0.000 0.309 171 S C 0.570 174.945 174.600 -0.376 0.000 1.222 171 S CA 1.103 59.109 58.200 -0.324 0.000 0.922 171 S CB -2.578 60.444 63.200 -0.296 0.000 1.023 171 S HN 0.843 nan 8.310 nan 0.000 0.591 172 T N -1.192 113.166 114.554 -0.327 0.000 2.912 172 T HA 0.732 5.082 4.350 -0.001 0.000 0.280 172 T C -0.185 174.178 174.700 -0.561 0.000 0.989 172 T CA -0.603 61.324 62.100 -0.289 0.000 0.995 172 T CB 0.955 69.741 68.868 -0.138 0.000 1.077 172 T HN 0.177 nan 8.240 nan 0.000 0.531 173 Y N -0.603 119.419 120.300 -0.462 0.000 2.567 173 Y HA 0.655 5.204 4.550 -0.001 0.000 0.333 173 Y C 0.640 176.123 175.900 -0.695 0.000 1.106 173 Y CA -0.865 56.871 58.100 -0.607 0.000 1.157 173 Y CB 2.356 40.344 38.460 -0.786 0.000 1.277 173 Y HN 0.742 nan 8.280 nan 0.000 0.490 174 S N 1.480 117.093 115.700 -0.144 0.000 2.570 174 S HA 0.720 5.190 4.470 -0.001 0.000 0.286 174 S C -1.760 172.997 174.600 0.262 0.000 1.099 174 S CA -0.796 57.464 58.200 0.100 0.000 0.913 174 S CB 1.876 65.140 63.200 0.108 0.000 1.085 174 S HN 0.562 nan 8.310 nan 0.000 0.480 175 L N 2.325 123.795 121.223 0.411 0.000 2.464 175 L HA 0.738 5.077 4.340 -0.001 0.000 0.266 175 L C -0.882 176.131 176.870 0.238 0.000 0.965 175 L CA -0.245 54.787 54.840 0.320 0.000 0.833 175 L CB 1.926 44.211 42.059 0.376 0.000 1.296 175 L HN 0.777 nan 8.230 nan 0.000 0.405 176 S N 2.406 118.223 115.700 0.194 0.000 2.482 176 S HA 0.712 5.181 4.470 -0.001 0.000 0.303 176 S C -0.701 174.021 174.600 0.204 0.000 1.091 176 S CA -0.555 57.765 58.200 0.200 0.000 1.057 176 S CB 1.839 65.139 63.200 0.167 0.000 1.031 176 S HN 0.650 nan 8.310 nan 0.000 0.485 177 S N 1.936 117.797 115.700 0.269 0.000 2.482 177 S HA 0.709 5.178 4.470 -0.001 0.000 0.303 177 S C -0.867 174.004 174.600 0.451 0.000 1.091 177 S CA -0.432 57.977 58.200 0.349 0.000 1.057 177 S CB 1.213 64.654 63.200 0.401 0.000 1.031 177 S HN 0.828 nan 8.310 nan 0.000 0.485 178 T N 4.882 119.602 114.554 0.278 0.000 2.809 178 T HA 0.414 4.764 4.350 -0.001 0.000 0.284 178 T C -0.839 173.771 174.700 -0.150 0.000 0.992 178 T CA -0.389 61.769 62.100 0.097 0.000 0.957 178 T CB 1.004 69.896 68.868 0.041 0.000 0.942 178 T HN 0.549 nan 8.240 nan 0.000 0.439 179 L N 4.103 124.969 121.223 -0.594 0.000 2.276 179 L HA 0.515 4.855 4.340 -0.001 0.000 0.286 179 L C -0.069 176.568 176.870 -0.388 0.000 1.061 179 L CA 0.322 54.695 54.840 -0.778 0.000 0.807 179 L CB 0.843 41.991 42.059 -1.519 0.000 1.177 179 L HN 0.575 nan 8.230 nan 0.000 0.429 180 T N 6.402 120.818 114.554 -0.231 0.000 2.758 180 T HA 0.546 4.895 4.350 -0.001 0.000 0.285 180 T C -0.509 174.134 174.700 -0.095 0.000 0.981 180 T CA -0.444 61.569 62.100 -0.145 0.000 0.965 180 T CB 0.810 69.622 68.868 -0.094 0.000 0.927 180 T HN 0.299 nan 8.240 nan 0.000 0.448 181 L N 2.648 123.830 121.223 -0.069 0.000 2.323 181 L HA 0.578 4.918 4.340 -0.001 0.000 0.265 181 L C 0.928 177.807 176.870 0.015 0.000 1.012 181 L CA -0.819 54.030 54.840 0.015 0.000 0.820 181 L CB 2.277 44.407 42.059 0.118 0.000 1.334 181 L HN 0.795 nan 8.230 nan 0.000 0.427 182 S N 0.875 116.605 115.700 0.050 0.000 2.584 182 S HA 0.091 4.560 4.470 -0.001 0.000 0.270 182 S C 1.032 175.679 174.600 0.080 0.000 1.346 182 S CA -0.263 57.964 58.200 0.045 0.000 1.018 182 S CB 1.212 64.441 63.200 0.049 0.000 0.899 182 S HN 0.730 nan 8.310 nan 0.000 0.542 183 K N 1.313 121.748 120.400 0.058 0.000 2.044 183 K HA -0.198 4.121 4.320 -0.001 0.000 0.210 183 K C 2.222 178.903 176.600 0.135 0.000 1.049 183 K CA 1.544 57.888 56.287 0.096 0.000 0.927 183 K CB -1.017 31.516 32.500 0.055 0.000 0.713 183 K HN 0.794 nan 8.250 nan 0.000 0.443 184 A N 1.989 124.863 122.820 0.091 0.000 1.849 184 A HA -0.244 4.075 4.320 -0.001 0.000 0.217 184 A C 1.807 179.451 177.584 0.100 0.000 1.202 184 A CA 2.297 54.379 52.037 0.076 0.000 0.629 184 A CB -0.906 18.124 19.000 0.051 0.000 0.834 184 A HN 0.453 nan 8.150 nan 0.000 0.447 185 D N -1.927 118.553 120.400 0.134 0.000 2.123 185 D HA -0.165 4.475 4.640 -0.001 0.000 0.196 185 D C 1.716 178.200 176.300 0.306 0.000 0.992 185 D CA 1.698 55.817 54.000 0.199 0.000 0.833 185 D CB -0.504 40.422 40.800 0.210 0.000 0.954 185 D HN 0.618 nan 8.370 nan 0.000 0.455 186 Y N 1.659 122.064 120.300 0.175 0.000 2.181 186 Y HA -0.142 4.408 4.550 -0.001 0.000 0.288 186 Y C 1.943 177.973 175.900 0.217 0.000 1.146 186 Y CA 1.572 59.800 58.100 0.214 0.000 1.164 186 Y CB -0.032 38.452 38.460 0.039 0.000 0.982 186 Y HN -0.024 nan 8.280 nan 0.000 0.515 187 E N -0.292 119.978 120.200 0.117 0.000 2.347 187 E HA -0.135 4.214 4.350 -0.001 0.000 0.196 187 E C 1.864 178.432 176.600 -0.053 0.000 1.008 187 E CA 0.645 57.048 56.400 0.006 0.000 0.852 187 E CB 0.015 29.758 29.700 0.072 0.000 0.783 187 E HN 0.493 nan 8.360 nan 0.000 0.505 188 K N -0.146 120.202 120.400 -0.086 0.000 2.217 188 K HA -0.013 4.307 4.320 -0.001 0.000 0.202 188 K C 0.710 177.070 176.600 -0.400 0.000 1.051 188 K CA 0.687 56.813 56.287 -0.269 0.000 0.952 188 K CB 0.151 32.407 32.500 -0.406 0.000 0.736 188 K HN 0.137 nan 8.250 nan 0.000 0.453 189 H N -0.673 118.370 119.070 -0.045 0.000 2.651 189 H HA 0.188 4.743 4.556 -0.001 0.000 0.353 189 H C 0.534 175.780 175.328 -0.137 0.000 1.178 189 H CA -0.284 55.687 56.048 -0.129 0.000 1.224 189 H CB 2.166 31.789 29.762 -0.232 0.000 1.702 189 H HN -0.133 nan 8.280 nan 0.000 0.550 190 K N 0.803 121.162 120.400 -0.068 0.000 2.266 190 K HA 0.120 4.439 4.320 -0.001 0.000 0.209 190 K C 0.148 176.674 176.600 -0.123 0.000 1.065 190 K CA 0.228 56.482 56.287 -0.054 0.000 0.946 190 K CB 0.630 33.103 32.500 -0.044 0.000 1.069 190 K HN 0.206 nan 8.250 nan 0.000 0.472 191 V N 2.169 121.917 119.914 -0.277 0.000 2.407 191 V HA 0.308 4.427 4.120 -0.001 0.000 0.278 191 V C -1.661 174.087 176.094 -0.576 0.000 1.037 191 V CA -0.591 61.530 62.300 -0.298 0.000 0.900 191 V CB 0.623 32.333 31.823 -0.189 0.000 0.983 191 V HN 0.176 nan 8.190 nan 0.000 0.459 192 Y N 5.074 125.093 120.300 -0.468 0.000 2.328 192 Y HA 0.780 5.329 4.550 -0.001 0.000 0.336 192 Y C 0.349 176.130 175.900 -0.199 0.000 0.960 192 Y CA -0.195 57.692 58.100 -0.355 0.000 1.134 192 Y CB 2.057 40.156 38.460 -0.602 0.000 1.166 192 Y HN 0.844 nan 8.280 nan 0.000 0.464 193 A N 2.188 125.070 122.820 0.104 0.000 2.422 193 A HA 0.671 4.991 4.320 -0.001 0.000 0.302 193 A C -1.367 176.172 177.584 -0.075 0.000 1.041 193 A CA -0.763 51.282 52.037 0.013 0.000 0.708 193 A CB 0.861 19.827 19.000 -0.057 0.000 1.257 193 A HN 0.887 nan 8.150 nan 0.000 0.414 194 c N 2.064 120.463 118.600 -0.336 0.000 2.345 194 c HA 0.776 5.346 4.570 -0.001 0.000 0.323 194 c C -0.299 173.552 174.090 -0.398 0.000 1.276 194 c CA -0.367 55.537 56.329 -0.709 0.000 1.543 194 c CB 0.290 42.035 42.510 -1.275 0.000 2.211 194 c HN 0.947 nan 8.230 nan 0.000 0.493 195 E N 4.300 124.303 120.200 -0.328 0.000 2.133 195 E HA 0.583 4.933 4.350 -0.001 0.000 0.274 195 E C -1.250 175.224 176.600 -0.209 0.000 0.930 195 E CA -0.396 55.878 56.400 -0.211 0.000 0.770 195 E CB 1.519 31.131 29.700 -0.146 0.000 1.104 195 E HN 0.714 nan 8.360 nan 0.000 0.403 196 V N 4.229 124.031 119.914 -0.186 0.000 2.398 196 V HA 0.307 4.427 4.120 -0.001 0.000 0.286 196 V C -0.088 175.931 176.094 -0.126 0.000 1.026 196 V CA -0.519 61.673 62.300 -0.179 0.000 0.868 196 V CB 1.792 33.491 31.823 -0.207 0.000 0.982 196 V HN 0.724 nan 8.190 nan 0.000 0.443 197 T N 4.484 118.976 114.554 -0.103 0.000 2.797 197 T HA 0.631 4.980 4.350 -0.001 0.000 0.279 197 T C -0.876 173.809 174.700 -0.026 0.000 0.991 197 T CA -0.328 61.733 62.100 -0.065 0.000 0.979 197 T CB 0.838 69.666 68.868 -0.065 0.000 0.943 197 T HN 0.872 nan 8.240 nan 0.000 0.444 198 H N 0.617 119.609 119.070 -0.130 0.000 3.046 198 H HA 0.299 4.854 4.556 -0.001 0.000 0.361 198 H C 0.729 176.012 175.328 -0.074 0.000 1.235 198 H CA -0.586 55.384 56.048 -0.130 0.000 1.146 198 H CB 1.740 31.390 29.762 -0.186 0.000 1.859 198 H HN 0.523 nan 8.280 nan 0.000 0.548 199 Q N 2.119 121.544 119.800 -0.625 0.000 2.170 199 Q HA -0.064 4.275 4.340 -0.001 0.000 0.203 199 Q C 1.441 177.374 176.000 -0.111 0.000 0.976 199 Q CA 1.768 57.374 55.803 -0.327 0.000 0.858 199 Q CB -0.262 28.260 28.738 -0.359 0.000 0.907 199 Q HN 0.901 nan 8.270 nan 0.000 0.433 200 G N 0.192 109.041 108.800 0.080 0.000 2.598 200 G HA2 0.019 3.979 3.960 -0.001 0.000 0.215 200 G HA3 0.019 3.979 3.960 -0.001 0.000 0.215 200 G C 0.319 175.293 174.900 0.124 0.000 1.131 200 G CA 0.006 45.231 45.100 0.207 0.000 0.785 200 G HN 0.189 nan 8.290 nan 0.000 0.539 201 L N 1.494 122.771 121.223 0.090 0.000 2.280 201 L HA 0.218 4.558 4.340 -0.001 0.000 0.287 201 L C 1.642 178.513 176.870 0.003 0.000 1.023 201 L CA -0.539 54.320 54.840 0.032 0.000 0.819 201 L CB 1.973 44.042 42.059 0.016 0.000 1.212 201 L HN 0.164 nan 8.230 nan 0.000 0.420 202 S N 0.462 116.161 115.700 -0.003 0.000 2.399 202 S HA -0.027 4.442 4.470 -0.001 0.000 0.231 202 S C 0.779 175.367 174.600 -0.020 0.000 1.022 202 S CA 0.337 58.530 58.200 -0.012 0.000 0.983 202 S CB -0.016 63.178 63.200 -0.009 0.000 0.803 202 S HN 0.548 nan 8.310 nan 0.000 0.480 203 S N 1.892 117.578 115.700 -0.024 0.000 2.570 203 S HA 0.628 5.098 4.470 -0.001 0.000 0.286 203 S C -2.994 171.582 174.600 -0.040 0.000 1.099 203 S CA -1.378 56.803 58.200 -0.031 0.000 0.913 203 S CB 1.625 64.806 63.200 -0.031 0.000 1.085 203 S HN 0.087 nan 8.310 nan 0.000 0.480 204 P HA 0.102 nan 4.420 nan 0.000 0.264 204 P C -1.136 176.122 177.300 -0.071 0.000 1.183 204 P CA -0.092 62.970 63.100 -0.062 0.000 0.763 204 P CB 0.258 31.919 31.700 -0.065 0.000 0.807 205 V N 4.126 123.988 119.914 -0.088 0.000 2.427 205 V HA 0.282 4.401 4.120 -0.001 0.000 0.286 205 V C 0.454 176.478 176.094 -0.117 0.000 1.034 205 V CA -0.081 62.161 62.300 -0.097 0.000 0.893 205 V CB 1.621 33.379 31.823 -0.109 0.000 0.982 205 V HN 0.505 nan 8.190 nan 0.000 0.452 206 T N 4.949 119.441 114.554 -0.105 0.000 2.824 206 T HA 0.518 4.867 4.350 -0.001 0.000 0.280 206 T C -0.381 174.256 174.700 -0.105 0.000 0.995 206 T CA -0.575 61.457 62.100 -0.113 0.000 1.009 206 T CB 1.358 70.171 68.868 -0.091 0.000 0.955 206 T HN 0.539 nan 8.240 nan 0.000 0.452 207 K N 2.117 122.448 120.400 -0.114 0.000 2.345 207 K HA 0.676 4.995 4.320 -0.001 0.000 0.255 207 K C -0.747 175.844 176.600 -0.014 0.000 0.934 207 K CA -0.498 55.746 56.287 -0.073 0.000 0.801 207 K CB 1.125 33.564 32.500 -0.102 0.000 1.137 207 K HN 0.741 nan 8.250 nan 0.000 0.424 208 S N 2.147 117.874 115.700 0.045 0.000 2.638 208 S HA 0.839 5.308 4.470 -0.001 0.000 0.274 208 S C -1.062 173.660 174.600 0.204 0.000 1.157 208 S CA -0.937 57.310 58.200 0.078 0.000 0.826 208 S CB 0.805 63.995 63.200 -0.017 0.000 1.139 208 S HN 0.508 nan 8.310 nan 0.000 0.474 209 F N -0.918 119.117 119.950 0.141 0.000 2.643 209 F HA 0.746 5.273 4.527 -0.001 0.000 0.314 209 F C -1.219 174.680 175.800 0.166 0.000 1.096 209 F CA -1.184 56.896 58.000 0.133 0.000 0.953 209 F CB 0.896 39.981 39.000 0.141 0.000 1.345 209 F HN 0.612 nan 8.300 nan 0.000 0.468 210 N N 1.087 119.943 118.700 0.260 0.000 2.421 210 N HA 0.341 5.081 4.740 -0.001 0.000 0.285 210 N C -1.050 174.664 175.510 0.340 0.000 1.027 210 N CA -1.049 52.101 53.050 0.167 0.000 0.918 210 N CB 1.493 40.043 38.487 0.106 0.000 1.152 210 N HN 0.559 nan 8.380 nan 0.000 0.485 211 R N 1.789 122.460 120.500 0.284 0.000 2.570 211 R HA 0.344 4.684 4.340 -0.001 0.000 0.277 211 R C -0.047 176.362 176.300 0.181 0.000 1.039 211 R CA 0.430 56.699 56.100 0.281 0.000 1.065 211 R CB -0.081 30.249 30.300 0.051 0.000 0.964 211 R HN 0.829 nan 8.270 nan 0.000 0.428 212 G N 2.484 111.390 108.800 0.178 0.000 2.316 212 G HA2 -0.136 3.824 3.960 -0.001 0.000 0.468 212 G HA3 -0.136 3.824 3.960 -0.001 0.000 0.468 212 G C 0.078 175.040 174.900 0.104 0.000 1.523 212 G CA -0.151 45.019 45.100 0.116 0.000 0.972 212 G HN 0.722 nan 8.290 nan 0.000 0.667 213 E N -0.627 119.618 120.200 0.075 0.000 2.268 213 E HA 0.159 4.509 4.350 -0.001 0.000 0.195 213 E C 1.196 177.828 176.600 0.055 0.000 0.995 213 E CA 0.696 57.131 56.400 0.059 0.000 0.836 213 E CB -0.368 29.359 29.700 0.045 0.000 0.763 213 E HN 1.551 nan 8.360 nan 0.000 0.491 214 C N 0.000 119.334 119.300 0.057 0.000 2.653 214 C HA 0.000 4.459 4.460 -0.001 0.000 0.325 214 C CA 0.000 59.049 59.018 0.052 0.000 1.963 214 C CB 0.000 27.776 27.740 0.060 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568