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 3b2u_1_O DATA FIRST_RESID 1 DATA SEQUENCE EIVMTQSPAT LSLSPGERAT LScRASQSVS SYLAWYQQKP GQAPRLLIYD DATA SEQUENCE ASNRATGIPA RFSGSGSGTD FTLTISSLEP EDFAVYYcHQ YGSTPLTFGG DATA SEQUENCE GTKAEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RGA 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.600 176.600 -0.001 0.000 1.382 1 E CA 0.000 56.401 56.400 0.001 0.000 0.976 1 E CB 0.000 29.704 29.700 0.007 0.000 0.812 2 I N 1.966 122.529 120.570 -0.012 0.000 2.337 2 I HA 0.209 4.378 4.170 -0.002 0.000 0.291 2 I C -0.241 175.872 176.117 -0.006 0.000 1.046 2 I CA -1.025 60.268 61.300 -0.013 0.000 1.324 2 I CB 0.995 38.976 38.000 -0.032 0.000 1.409 2 I HN 0.293 nan 8.210 nan 0.000 0.494 3 V N 7.639 127.559 119.914 0.010 0.000 2.461 3 V HA 0.263 4.381 4.120 -0.002 0.000 0.275 3 V C 0.457 176.567 176.094 0.028 0.000 1.047 3 V CA -0.351 61.964 62.300 0.024 0.000 0.955 3 V CB 1.127 32.968 31.823 0.031 0.000 0.988 3 V HN 0.577 nan 8.190 nan 0.000 0.471 4 M N 4.142 123.764 119.600 0.036 0.000 2.205 4 M HA 0.436 4.915 4.480 -0.002 0.000 0.344 4 M C -0.194 176.150 176.300 0.072 0.000 1.085 4 M CA -0.171 55.152 55.300 0.038 0.000 1.001 4 M CB 1.221 33.832 32.600 0.017 0.000 1.626 4 M HN 0.549 nan 8.290 nan 0.000 0.442 5 T N 3.539 118.139 114.554 0.077 0.000 2.809 5 T HA 0.461 4.810 4.350 -0.002 0.000 0.284 5 T C -0.197 174.572 174.700 0.115 0.000 0.992 5 T CA -0.678 61.478 62.100 0.093 0.000 0.957 5 T CB 1.218 70.134 68.868 0.079 0.000 0.942 5 T HN 0.480 nan 8.240 nan 0.000 0.439 6 Q N 2.178 122.057 119.800 0.133 0.000 2.398 6 Q HA 0.558 4.897 4.340 -0.002 0.000 0.251 6 Q C -0.658 175.420 176.000 0.130 0.000 0.999 6 Q CA -0.560 55.338 55.803 0.159 0.000 0.874 6 Q CB 1.173 30.029 28.738 0.195 0.000 1.215 6 Q HN 0.525 nan 8.270 nan 0.000 0.470 7 S N 2.954 118.726 115.700 0.120 0.000 2.500 7 S HA 0.601 5.070 4.470 -0.002 0.000 0.301 7 S C -2.230 172.424 174.600 0.090 0.000 1.092 7 S CA -1.187 57.069 58.200 0.094 0.000 1.030 7 S CB 1.408 64.654 63.200 0.076 0.000 1.031 7 S HN 0.410 nan 8.310 nan 0.000 0.483 8 P HA 0.444 nan 4.420 nan 0.000 0.277 8 P C 0.281 177.630 177.300 0.082 0.000 1.276 8 P CA -0.557 62.585 63.100 0.070 0.000 0.788 8 P CB 0.452 32.188 31.700 0.060 0.000 1.114 9 A N -0.788 122.077 122.820 0.075 0.000 2.063 9 A HA 0.214 4.532 4.320 -0.002 0.000 0.211 9 A C 0.742 178.375 177.584 0.083 0.000 1.177 9 A CA 1.199 53.283 52.037 0.080 0.000 0.759 9 A CB -0.661 18.381 19.000 0.071 0.000 0.857 9 A HN 0.632 nan 8.150 nan 0.000 0.468 10 T N -2.256 112.347 114.554 0.080 0.000 2.900 10 T HA 0.714 5.062 4.350 -0.002 0.000 0.295 10 T C -0.918 173.841 174.700 0.098 0.000 1.044 10 T CA -0.611 61.547 62.100 0.098 0.000 0.995 10 T CB 1.516 70.441 68.868 0.095 0.000 1.072 10 T HN 0.077 nan 8.240 nan 0.000 0.473 11 L N 1.827 123.123 121.223 0.122 0.000 2.386 11 L HA 0.592 4.931 4.340 -0.002 0.000 0.271 11 L C -0.301 176.668 176.870 0.165 0.000 0.993 11 L CA -0.929 53.981 54.840 0.116 0.000 0.819 11 L CB 2.528 44.639 42.059 0.088 0.000 1.294 11 L HN 0.766 nan 8.230 nan 0.000 0.414 12 S N 4.277 120.071 115.700 0.158 0.000 2.422 12 S HA 0.757 5.226 4.470 -0.002 0.000 0.308 12 S C -0.475 174.240 174.600 0.192 0.000 1.097 12 S CA -0.456 57.864 58.200 0.201 0.000 1.099 12 S CB 0.897 64.221 63.200 0.207 0.000 0.976 12 S HN 0.300 nan 8.310 nan 0.000 0.471 13 L N 1.699 123.084 121.223 0.271 0.000 2.359 13 L HA 0.642 4.980 4.340 -0.002 0.000 0.256 13 L C -0.237 176.831 176.870 0.330 0.000 1.026 13 L CA -0.640 54.360 54.840 0.267 0.000 0.828 13 L CB 2.252 44.448 42.059 0.230 0.000 1.406 13 L HN 0.473 nan 8.230 nan 0.000 0.413 14 S N -0.110 115.732 115.700 0.237 0.000 2.578 14 S HA 0.640 5.109 4.470 -0.002 0.000 0.301 14 S C -2.702 172.031 174.600 0.221 0.000 1.091 14 S CA -1.360 56.972 58.200 0.219 0.000 1.032 14 S CB 1.599 64.856 63.200 0.095 0.000 1.064 14 S HN 0.280 nan 8.310 nan 0.000 0.508 15 P HA 0.304 nan 4.420 nan 0.000 0.268 15 P C 0.976 178.297 177.300 0.035 0.000 1.204 15 P CA 0.797 63.969 63.100 0.119 0.000 0.768 15 P CB 0.291 32.073 31.700 0.136 0.000 0.842 16 G N 1.543 110.332 108.800 -0.018 0.000 2.254 16 G HA2 -0.230 3.728 3.960 -0.002 0.000 0.225 16 G HA3 -0.230 3.728 3.960 -0.002 0.000 0.225 16 G C 0.215 175.086 174.900 -0.049 0.000 1.003 16 G CA -0.031 45.049 45.100 -0.034 0.000 0.622 16 G HN 0.627 nan 8.290 nan 0.000 0.507 17 E N 0.696 120.870 120.200 -0.043 0.000 2.343 17 E HA 0.561 4.910 4.350 -0.002 0.000 0.269 17 E C 0.636 177.183 176.600 -0.088 0.000 1.047 17 E CA -0.836 55.536 56.400 -0.046 0.000 0.874 17 E CB 0.450 30.142 29.700 -0.012 0.000 1.033 17 E HN 0.381 nan 8.360 nan 0.000 0.409 18 R N 2.210 122.661 120.500 -0.082 0.000 2.347 18 R HA 0.374 4.712 4.340 -0.002 0.000 0.304 18 R C -1.254 174.980 176.300 -0.111 0.000 1.072 18 R CA -0.018 56.017 56.100 -0.108 0.000 0.980 18 R CB 0.681 30.928 30.300 -0.089 0.000 0.986 18 R HN 0.467 nan 8.270 nan 0.000 0.448 19 A N 3.342 126.067 122.820 -0.158 0.000 2.317 19 A HA 0.482 4.801 4.320 -0.002 0.000 0.327 19 A C -0.851 176.632 177.584 -0.167 0.000 1.178 19 A CA -0.544 51.397 52.037 -0.159 0.000 0.817 19 A CB 1.769 20.639 19.000 -0.216 0.000 1.189 19 A HN 0.705 nan 8.150 nan 0.000 0.489 20 T N 2.998 117.478 114.554 -0.124 0.000 2.815 20 T HA 0.527 4.875 4.350 -0.002 0.000 0.289 20 T C -0.830 173.815 174.700 -0.092 0.000 1.000 20 T CA -0.080 61.952 62.100 -0.113 0.000 0.958 20 T CB 0.283 69.112 68.868 -0.065 0.000 0.944 20 T HN 0.390 nan 8.240 nan 0.000 0.442 21 L N 3.174 124.314 121.223 -0.137 0.000 2.325 21 L HA 0.758 5.096 4.340 -0.002 0.000 0.278 21 L C 0.495 177.422 176.870 0.095 0.000 1.023 21 L CA -0.407 54.404 54.840 -0.049 0.000 0.811 21 L CB 1.861 43.835 42.059 -0.142 0.000 1.249 21 L HN 0.686 nan 8.230 nan 0.000 0.431 22 S N 1.259 117.091 115.700 0.220 0.000 2.600 22 S HA 0.822 5.290 4.470 -0.002 0.000 0.300 22 S C -0.920 173.906 174.600 0.376 0.000 1.087 22 S CA -0.745 57.640 58.200 0.307 0.000 0.965 22 S CB 1.911 65.217 63.200 0.178 0.000 1.089 22 S HN 0.829 nan 8.310 nan 0.000 0.496 23 c N 3.563 122.383 118.600 0.367 0.000 2.642 23 c HA 0.750 5.319 4.570 -0.002 0.000 0.344 23 c C -0.914 173.320 174.090 0.239 0.000 1.110 23 c CA -0.417 56.056 56.329 0.241 0.000 1.298 23 c CB 1.080 43.621 42.510 0.053 0.000 1.827 23 c HN 1.045 nan 8.230 nan 0.000 0.467 24 R N 3.847 124.445 120.500 0.163 0.000 2.562 24 R HA 0.779 5.118 4.340 -0.002 0.000 0.298 24 R C -0.482 175.888 176.300 0.118 0.000 0.961 24 R CA -0.009 56.177 56.100 0.143 0.000 0.881 24 R CB 1.909 32.267 30.300 0.096 0.000 1.159 24 R HN 0.990 nan 8.270 nan 0.000 0.450 25 A N 1.657 124.554 122.820 0.129 0.000 2.324 25 A HA 0.297 4.616 4.320 -0.002 0.000 0.330 25 A C 0.913 178.530 177.584 0.055 0.000 1.165 25 A CA -0.336 51.751 52.037 0.084 0.000 0.813 25 A CB 1.119 20.184 19.000 0.108 0.000 1.197 25 A HN 0.853 nan 8.150 nan 0.000 0.484 26 S N 1.112 116.833 115.700 0.036 0.000 2.522 26 S HA 0.072 4.540 4.470 -0.002 0.000 0.227 26 S C 0.499 175.111 174.600 0.020 0.000 0.986 26 S CA 0.708 58.923 58.200 0.026 0.000 0.929 26 S CB -0.223 62.990 63.200 0.022 0.000 0.769 26 S HN 0.738 nan 8.310 nan 0.000 0.529 27 Q N 0.481 120.293 119.800 0.020 0.000 2.418 27 Q HA 0.483 4.822 4.340 -0.002 0.000 0.282 27 Q C -1.068 174.946 176.000 0.023 0.000 1.044 27 Q CA -0.619 55.193 55.803 0.015 0.000 0.813 27 Q CB 1.874 30.617 28.738 0.008 0.000 1.428 27 Q HN 0.190 nan 8.270 nan 0.000 0.402 28 S N -0.020 115.692 115.700 0.020 0.000 2.558 28 S HA 0.081 4.550 4.470 -0.002 0.000 0.291 28 S C 0.518 175.141 174.600 0.038 0.000 1.306 28 S CA 0.308 58.525 58.200 0.027 0.000 1.056 28 S CB 0.234 63.441 63.200 0.013 0.000 0.836 28 S HN 0.624 nan 8.310 nan 0.000 0.504 29 V N 1.125 121.076 119.914 0.062 0.000 3.199 29 V HA 0.361 4.479 4.120 -0.002 0.000 0.331 29 V C 0.769 176.859 176.094 -0.006 0.000 1.446 29 V CA 0.292 62.614 62.300 0.037 0.000 1.120 29 V CB -1.127 30.669 31.823 -0.046 0.000 1.051 29 V HN 0.938 nan 8.190 nan 0.000 0.495 30 S N 2.489 118.174 115.700 -0.026 0.000 4.155 30 S HA -0.344 4.124 4.470 -0.002 0.000 0.542 30 S C 1.344 175.829 174.600 -0.192 0.000 1.863 30 S CA 2.887 60.986 58.200 -0.168 0.000 4.239 30 S CB -1.773 61.237 63.200 -0.318 0.000 0.331 30 S HN 1.875 nan 8.310 nan 0.000 0.461 31 S N 0.266 115.629 115.700 -0.562 0.000 2.730 31 S HA 0.353 4.822 4.470 -0.002 0.000 0.244 31 S C -0.026 174.294 174.600 -0.467 0.000 1.022 31 S CA -0.432 57.556 58.200 -0.353 0.000 1.014 31 S CB -0.060 62.969 63.200 -0.286 0.000 0.963 31 S HN 0.579 nan 8.310 nan 0.000 0.540 32 Y N 2.164 122.285 120.300 -0.297 0.000 2.851 32 Y HA 0.582 5.131 4.550 -0.002 0.000 0.369 32 Y C -0.032 175.193 175.900 -1.126 0.000 1.226 32 Y CA -0.779 56.824 58.100 -0.829 0.000 1.949 32 Y CB -0.233 37.712 38.460 -0.858 0.000 2.059 32 Y HN 0.316 nan 8.280 nan 0.000 0.420 33 L N 1.334 122.241 121.223 -0.528 0.000 2.408 33 L HA 0.950 5.289 4.340 -0.002 0.000 0.268 33 L C -0.945 175.895 176.870 -0.050 0.000 0.986 33 L CA -0.612 53.943 54.840 -0.474 0.000 0.820 33 L CB 1.589 43.037 42.059 -1.019 0.000 1.303 33 L HN 0.232 nan 8.230 nan 0.000 0.411 34 A N 3.251 126.091 122.820 0.034 0.000 2.413 34 A HA 0.804 5.122 4.320 -0.002 0.000 0.307 34 A C -2.144 175.384 177.584 -0.092 0.000 1.087 34 A CA -0.470 51.629 52.037 0.104 0.000 0.750 34 A CB 0.899 20.053 19.000 0.258 0.000 1.296 34 A HN 0.723 nan 8.150 nan 0.000 0.423 35 W N -0.046 121.253 121.300 -0.001 0.000 2.666 35 W HA 0.680 5.338 4.660 -0.003 0.000 0.334 35 W C -1.123 175.306 176.519 -0.149 0.000 1.051 35 W CA 0.034 57.417 57.345 0.063 0.000 1.224 35 W CB 1.420 30.933 29.460 0.089 0.000 1.405 35 W HN 0.597 nan 8.180 nan 0.000 0.513 36 Y N 1.082 121.658 120.300 0.459 0.000 2.499 36 Y HA 0.332 4.881 4.550 -0.002 0.000 0.347 36 Y C -0.010 176.018 175.900 0.214 0.000 0.987 36 Y CA -1.338 56.930 58.100 0.280 0.000 1.044 36 Y CB 2.217 40.819 38.460 0.238 0.000 1.245 36 Y HN 0.330 nan 8.280 nan 0.000 0.461 37 Q N 2.746 122.636 119.800 0.150 0.000 2.274 37 Q HA 0.459 4.797 4.340 -0.002 0.000 0.260 37 Q C -1.535 174.408 176.000 -0.095 0.000 0.974 37 Q CA -0.838 54.823 55.803 -0.237 0.000 0.876 37 Q CB 1.976 30.487 28.738 -0.379 0.000 1.297 37 Q HN 0.800 nan 8.270 nan 0.000 0.446 38 Q N 2.999 122.702 119.800 -0.162 0.000 2.274 38 Q HA 0.376 4.714 4.340 -0.002 0.000 0.268 38 Q C -1.582 174.385 176.000 -0.055 0.000 1.015 38 Q CA -0.550 55.234 55.803 -0.031 0.000 0.775 38 Q CB 1.752 30.558 28.738 0.114 0.000 1.256 38 Q HN 0.564 nan 8.270 nan 0.000 0.442 39 K N 3.385 123.771 120.400 -0.024 0.000 2.123 39 K HA 0.518 4.837 4.320 -0.002 0.000 0.248 39 K C -2.508 174.099 176.600 0.012 0.000 0.969 39 K CA -2.005 54.280 56.287 -0.002 0.000 0.882 39 K CB 1.130 33.633 32.500 0.006 0.000 1.080 39 K HN 0.410 nan 8.250 nan 0.000 0.441 40 P HA -0.057 nan 4.420 nan 0.000 0.262 40 P C 0.329 177.637 177.300 0.012 0.000 1.182 40 P CA 0.865 63.978 63.100 0.021 0.000 0.761 40 P CB 0.310 32.025 31.700 0.025 0.000 0.795 41 G N 1.482 110.286 108.800 0.007 0.000 2.179 41 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.257 41 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.257 41 G C -0.048 174.848 174.900 -0.007 0.000 1.010 41 G CA -0.085 45.015 45.100 -0.001 0.000 0.736 41 G HN 0.594 nan 8.290 nan 0.000 0.513 42 Q N -1.118 118.677 119.800 -0.009 0.000 2.484 42 Q HA 0.740 5.078 4.340 -0.002 0.000 0.285 42 Q C 0.064 176.047 176.000 -0.027 0.000 1.097 42 Q CA -0.446 55.349 55.803 -0.014 0.000 0.802 42 Q CB 2.031 30.766 28.738 -0.005 0.000 1.444 42 Q HN 0.737 nan 8.270 nan 0.000 0.429 43 A N 1.501 124.300 122.820 -0.034 0.000 2.340 43 A HA 0.577 4.896 4.320 -0.002 0.000 0.268 43 A C -2.292 175.268 177.584 -0.040 0.000 1.100 43 A CA -1.202 50.800 52.037 -0.058 0.000 0.803 43 A CB -0.311 18.654 19.000 -0.059 0.000 1.043 43 A HN 0.372 nan 8.150 nan 0.000 0.488 44 P HA 0.099 nan 4.420 nan 0.000 0.264 44 P C -0.439 176.931 177.300 0.116 0.000 1.193 44 P CA 0.151 63.246 63.100 -0.008 0.000 0.763 44 P CB 0.321 31.887 31.700 -0.224 0.000 0.810 45 R N 3.855 124.468 120.500 0.188 0.000 2.295 45 R HA 0.312 4.651 4.340 -0.002 0.000 0.324 45 R C -0.706 175.720 176.300 0.209 0.000 0.968 45 R CA -1.057 55.139 56.100 0.161 0.000 0.837 45 R CB 0.522 30.851 30.300 0.048 0.000 1.133 45 R HN 0.360 nan 8.270 nan 0.000 0.450 46 L N 5.826 127.138 121.223 0.149 0.000 2.513 46 L HA 0.038 4.376 4.340 -0.002 0.000 0.272 46 L C 0.424 177.219 176.870 -0.125 0.000 1.187 46 L CA 0.722 55.471 54.840 -0.152 0.000 0.895 46 L CB 0.594 42.595 42.059 -0.096 0.000 1.147 46 L HN 0.798 nan 8.230 nan 0.000 0.483 47 L N 5.335 126.458 121.223 -0.167 0.000 2.349 47 L HA 0.302 4.641 4.340 -0.002 0.000 0.200 47 L C 0.054 176.908 176.870 -0.026 0.000 1.064 47 L CA 0.127 54.885 54.840 -0.138 0.000 0.821 47 L CB 0.139 42.087 42.059 -0.185 0.000 1.027 47 L HN 0.450 nan 8.230 nan 0.000 0.476 48 I N -0.370 120.231 120.570 0.052 0.000 2.680 48 I HA 0.245 4.413 4.170 -0.002 0.000 0.291 48 I C -1.264 174.969 176.117 0.193 0.000 1.244 48 I CA -0.537 60.835 61.300 0.121 0.000 1.042 48 I CB 2.085 40.213 38.000 0.214 0.000 1.277 48 I HN 0.004 nan 8.210 nan 0.000 0.423 49 Y N 1.975 122.327 120.300 0.087 0.000 2.630 49 Y HA 0.567 5.116 4.550 -0.002 0.000 0.337 49 Y C 0.255 176.255 175.900 0.168 0.000 1.051 49 Y CA -1.271 56.904 58.100 0.126 0.000 1.121 49 Y CB 0.689 39.195 38.460 0.075 0.000 1.299 49 Y HN 0.609 nan 8.280 nan 0.000 0.498 50 D N 0.941 121.548 120.400 0.345 0.000 2.686 50 D HA -0.294 4.345 4.640 -0.002 0.000 0.235 50 D C 1.227 177.560 176.300 0.054 0.000 1.160 50 D CA 1.472 55.581 54.000 0.181 0.000 0.645 50 D CB -0.907 39.993 40.800 0.168 0.000 1.039 50 D HN 1.312 nan 8.370 nan 0.000 0.423 51 A N -1.395 121.474 122.820 0.083 0.000 4.021 51 A HA -0.424 3.895 4.320 -0.002 0.000 0.245 51 A C 1.984 179.664 177.584 0.160 0.000 0.552 51 A CA 2.756 54.892 52.037 0.166 0.000 1.122 51 A CB -1.469 17.695 19.000 0.273 0.000 1.249 51 A HN 0.537 nan 8.150 nan 0.000 0.655 52 S N -1.161 114.558 115.700 0.032 0.000 2.593 52 S HA 0.193 4.661 4.470 -0.002 0.000 0.235 52 S C 0.278 174.817 174.600 -0.102 0.000 1.059 52 S CA 0.124 58.318 58.200 -0.011 0.000 0.953 52 S CB 0.135 63.327 63.200 -0.014 0.000 0.897 52 S HN 0.670 nan 8.310 nan 0.000 0.507 53 N N 2.403 120.936 118.700 -0.279 0.000 2.472 53 N HA 0.306 5.045 4.740 -0.002 0.000 0.277 53 N C -0.337 174.973 175.510 -0.334 0.000 1.081 53 N CA -0.132 52.658 53.050 -0.432 0.000 0.973 53 N CB 0.643 38.565 38.487 -0.942 0.000 1.105 53 N HN 0.168 nan 8.380 nan 0.000 0.470 54 R N 1.295 121.717 120.500 -0.130 0.000 2.308 54 R HA 0.552 4.891 4.340 -0.002 0.000 0.305 54 R C -0.280 176.070 176.300 0.084 0.000 1.053 54 R CA -0.539 55.557 56.100 -0.008 0.000 0.957 54 R CB 0.475 30.792 30.300 0.028 0.000 1.022 54 R HN 0.669 nan 8.270 nan 0.000 0.461 55 A N 2.642 125.551 122.820 0.149 0.000 2.332 55 A HA 0.203 4.521 4.320 -0.002 0.000 0.258 55 A C -0.048 177.603 177.584 0.112 0.000 1.087 55 A CA -0.233 51.927 52.037 0.204 0.000 0.802 55 A CB 0.300 19.390 19.000 0.149 0.000 1.042 55 A HN 0.857 nan 8.150 nan 0.000 0.489 56 T N -0.811 113.802 114.554 0.098 0.000 2.916 56 T HA 0.447 4.796 4.350 -0.002 0.000 0.303 56 T C 1.205 175.934 174.700 0.048 0.000 1.025 56 T CA 0.461 62.600 62.100 0.066 0.000 1.142 56 T CB 0.775 69.675 68.868 0.053 0.000 0.947 56 T HN 2.429 nan 8.240 nan 0.000 0.544 57 G N 2.471 111.299 108.800 0.046 0.000 2.195 57 G HA2 -0.197 3.761 3.960 -0.002 0.000 0.246 57 G HA3 -0.197 3.761 3.960 -0.002 0.000 0.246 57 G C 0.125 175.053 174.900 0.047 0.000 0.984 57 G CA -0.092 45.033 45.100 0.042 0.000 0.633 57 G HN 0.803 nan 8.290 nan 0.000 0.525 58 I N 2.349 122.949 120.570 0.050 0.000 2.371 58 I HA 0.308 4.477 4.170 -0.002 0.000 0.290 58 I C -1.697 174.498 176.117 0.131 0.000 1.028 58 I CA -2.674 58.660 61.300 0.058 0.000 1.345 58 I CB 0.385 38.382 38.000 -0.005 0.000 1.407 58 I HN -0.113 nan 8.210 nan 0.000 0.501 59 P HA 0.085 nan 4.420 nan 0.000 0.267 59 P C 0.593 178.010 177.300 0.195 0.000 1.200 59 P CA -0.186 63.027 63.100 0.188 0.000 0.772 59 P CB 0.703 32.521 31.700 0.197 0.000 0.855 60 A N 3.857 126.731 122.820 0.090 0.000 2.125 60 A HA -0.204 4.115 4.320 -0.002 0.000 0.219 60 A C 1.869 179.456 177.584 0.005 0.000 1.156 60 A CA 1.232 53.301 52.037 0.053 0.000 0.671 60 A CB -0.908 18.105 19.000 0.022 0.000 0.794 60 A HN 0.684 nan 8.150 nan 0.000 0.459 61 R N -1.662 118.799 120.500 -0.066 0.000 2.341 61 R HA 0.018 4.356 4.340 -0.002 0.000 0.213 61 R C -0.668 175.422 176.300 -0.350 0.000 1.082 61 R CA 0.492 56.455 56.100 -0.229 0.000 1.017 61 R CB -0.546 29.558 30.300 -0.327 0.000 0.860 61 R HN 0.363 nan 8.270 nan 0.000 0.473 62 F N 1.589 121.499 119.950 -0.066 0.000 2.427 62 F HA 0.345 4.871 4.527 -0.003 0.000 0.346 62 F C 0.212 175.956 175.800 -0.093 0.000 1.120 62 F CA -0.604 57.339 58.000 -0.093 0.000 1.033 62 F CB 1.861 40.825 39.000 -0.060 0.000 1.126 62 F HN 0.071 nan 8.300 nan 0.000 0.462 63 S N 1.663 117.388 115.700 0.041 0.000 2.556 63 S HA 0.919 5.387 4.470 -0.002 0.000 0.271 63 S C -0.717 173.851 174.600 -0.055 0.000 1.135 63 S CA -0.862 57.336 58.200 -0.004 0.000 0.858 63 S CB 1.764 64.950 63.200 -0.023 0.000 1.114 63 S HN 0.874 nan 8.310 nan 0.000 0.468 64 G N 0.286 109.081 108.800 -0.008 0.000 2.498 64 G HA2 0.728 4.687 3.960 -0.002 0.000 0.312 64 G HA3 0.728 4.687 3.960 -0.002 0.000 0.312 64 G C -1.067 173.895 174.900 0.103 0.000 1.230 64 G CA -0.785 44.346 45.100 0.050 0.000 0.968 64 G HN 0.875 nan 8.290 nan 0.000 0.481 65 S N -1.729 114.081 115.700 0.184 0.000 2.596 65 S HA 0.936 5.404 4.470 -0.002 0.000 0.270 65 S C 0.118 174.840 174.600 0.204 0.000 1.155 65 S CA 0.319 58.603 58.200 0.142 0.000 0.827 65 S CB 1.772 65.009 63.200 0.062 0.000 1.130 65 S HN 2.293 nan 8.310 nan 0.000 0.467 66 G N 0.956 109.782 108.800 0.042 0.000 2.498 66 G HA2 0.376 4.335 3.960 -0.002 0.000 0.651 66 G HA3 0.376 4.335 3.960 -0.002 0.000 0.651 66 G C -0.727 173.994 174.900 -0.299 0.000 1.284 66 G CA -0.007 44.969 45.100 -0.206 0.000 0.950 66 G HN 1.974 nan 8.290 nan 0.000 0.511 67 S N -1.892 113.356 115.700 -0.754 0.000 2.633 67 S HA 0.834 5.303 4.470 -0.002 0.000 0.271 67 S C 1.254 175.546 174.600 -0.514 0.000 1.112 67 S CA 0.673 58.616 58.200 -0.428 0.000 0.828 67 S CB 1.092 64.175 63.200 -0.195 0.000 1.086 67 S HN 3.175 nan 8.310 nan 0.000 0.461 68 G N 1.773 110.465 108.800 -0.180 0.000 2.846 68 G HA2 -0.382 3.577 3.960 -0.002 0.000 0.317 68 G HA3 -0.382 3.577 3.960 -0.002 0.000 0.317 68 G C 1.038 175.905 174.900 -0.055 0.000 1.210 68 G CA 1.976 47.014 45.100 -0.103 0.000 0.972 68 G HN 2.311 nan 8.290 nan 0.000 0.567 69 T N -2.535 111.932 114.554 -0.146 0.000 2.978 69 T HA 0.439 4.788 4.350 -0.002 0.000 0.248 69 T C 0.359 175.014 174.700 -0.076 0.000 1.018 69 T CA 1.204 63.286 62.100 -0.030 0.000 1.026 69 T CB 0.636 69.497 68.868 -0.012 0.000 1.032 69 T HN 0.445 nan 8.240 nan 0.000 0.485 70 D N 0.650 120.855 120.400 -0.325 0.000 2.344 70 D HA 0.631 5.270 4.640 -0.002 0.000 0.239 70 D C -1.392 174.620 176.300 -0.480 0.000 1.064 70 D CA -0.335 53.526 54.000 -0.232 0.000 0.829 70 D CB 1.158 41.888 40.800 -0.116 0.000 1.129 70 D HN 0.222 nan 8.370 nan 0.000 0.506 71 F N 0.514 120.519 119.950 0.091 0.000 2.577 71 F HA 0.632 5.159 4.527 -0.001 0.000 0.318 71 F C 0.340 176.307 175.800 0.278 0.000 1.065 71 F CA -0.690 57.413 58.000 0.172 0.000 0.929 71 F CB 2.421 41.522 39.000 0.169 0.000 1.237 71 F HN 0.003 nan 8.300 nan 0.000 0.468 72 T N 3.434 118.279 114.554 0.486 0.000 2.916 72 T HA 0.431 4.779 4.350 -0.002 0.000 0.298 72 T C -1.596 173.148 174.700 0.074 0.000 1.031 72 T CA -0.570 61.696 62.100 0.276 0.000 0.993 72 T CB 1.645 70.573 68.868 0.100 0.000 1.045 72 T HN 0.430 nan 8.240 nan 0.000 0.454 73 L N 4.383 125.374 121.223 -0.387 0.000 2.305 73 L HA 0.671 5.009 4.340 -0.002 0.000 0.284 73 L C -0.149 176.457 176.870 -0.441 0.000 1.013 73 L CA -0.418 53.939 54.840 -0.805 0.000 0.819 73 L CB 1.274 42.214 42.059 -1.865 0.000 1.227 73 L HN 0.889 nan 8.230 nan 0.000 0.417 74 T N 3.363 117.744 114.554 -0.290 0.000 2.823 74 T HA 0.623 4.972 4.350 -0.002 0.000 0.279 74 T C -0.321 174.234 174.700 -0.241 0.000 0.998 74 T CA -0.600 61.364 62.100 -0.226 0.000 0.994 74 T CB 1.321 70.100 68.868 -0.150 0.000 0.960 74 T HN 0.447 nan 8.240 nan 0.000 0.448 75 I N 4.338 124.735 120.570 -0.289 0.000 2.359 75 I HA 0.203 4.372 4.170 -0.002 0.000 0.284 75 I C 1.690 177.631 176.117 -0.293 0.000 1.018 75 I CA -0.834 60.233 61.300 -0.388 0.000 1.173 75 I CB 1.617 39.334 38.000 -0.471 0.000 1.326 75 I HN 0.951 nan 8.210 nan 0.000 0.462 76 S N 3.136 118.681 115.700 -0.259 0.000 2.370 76 S HA -0.107 4.361 4.470 -0.002 0.000 0.226 76 S C 0.922 175.422 174.600 -0.167 0.000 1.033 76 S CA 0.721 58.814 58.200 -0.178 0.000 1.011 76 S CB 0.012 63.124 63.200 -0.145 0.000 0.852 76 S HN 0.572 nan 8.310 nan 0.000 0.457 77 S N -0.148 115.432 115.700 -0.200 0.000 2.668 77 S HA 0.546 5.015 4.470 -0.002 0.000 0.277 77 S C -0.984 173.490 174.600 -0.210 0.000 1.170 77 S CA -0.819 57.281 58.200 -0.166 0.000 0.994 77 S CB 0.887 64.014 63.200 -0.121 0.000 1.051 77 S HN 0.436 nan 8.310 nan 0.000 0.484 78 L N 4.512 125.615 121.223 -0.200 0.000 2.361 78 L HA 0.344 4.682 4.340 -0.002 0.000 0.278 78 L C 0.530 177.299 176.870 -0.168 0.000 1.113 78 L CA -0.225 54.464 54.840 -0.252 0.000 0.849 78 L CB 0.459 42.326 42.059 -0.320 0.000 1.155 78 L HN 0.592 nan 8.230 nan 0.000 0.452 79 E N 4.923 125.027 120.200 -0.160 0.000 2.318 79 E HA 0.178 4.526 4.350 -0.002 0.000 0.265 79 E C -1.633 174.960 176.600 -0.012 0.000 1.069 79 E CA -1.964 54.401 56.400 -0.059 0.000 0.893 79 E CB 0.782 30.463 29.700 -0.031 0.000 1.076 79 E HN 0.310 nan 8.360 nan 0.000 0.414 80 P HA -0.177 nan 4.420 nan 0.000 0.218 80 P C 0.947 178.371 177.300 0.206 0.000 1.148 80 P CA 1.275 64.500 63.100 0.208 0.000 0.822 80 P CB 0.239 32.021 31.700 0.138 0.000 0.784 81 E N -0.720 119.553 120.200 0.121 0.000 2.516 81 E HA -0.135 4.213 4.350 -0.002 0.000 0.199 81 E C 0.368 177.052 176.600 0.141 0.000 1.069 81 E CA 0.924 57.399 56.400 0.125 0.000 0.876 81 E CB -0.717 29.043 29.700 0.100 0.000 0.843 81 E HN 0.307 nan 8.360 nan 0.000 0.530 82 D N 0.338 120.791 120.400 0.088 0.000 2.367 82 D HA 0.065 4.704 4.640 -0.002 0.000 0.207 82 D C -0.222 176.127 176.300 0.081 0.000 1.034 82 D CA -0.027 54.034 54.000 0.102 0.000 0.861 82 D CB -0.242 40.545 40.800 -0.022 0.000 0.943 82 D HN 0.130 nan 8.370 nan 0.000 0.515 83 F N 1.520 121.565 119.950 0.159 0.000 2.506 83 F HA 0.361 4.887 4.527 -0.002 0.000 0.369 83 F C 1.000 176.880 175.800 0.134 0.000 1.114 83 F CA -0.117 57.972 58.000 0.148 0.000 1.121 83 F CB 0.369 39.420 39.000 0.084 0.000 1.104 83 F HN -0.137 nan 8.300 nan 0.000 0.564 84 A N 2.142 125.148 122.820 0.310 0.000 2.457 84 A HA 0.728 5.047 4.320 -0.002 0.000 0.305 84 A C -1.624 176.010 177.584 0.084 0.000 1.110 84 A CA -0.799 51.305 52.037 0.111 0.000 0.616 84 A CB 0.535 19.489 19.000 -0.076 0.000 1.371 84 A HN 0.202 nan 8.150 nan 0.000 0.525 85 V N 0.386 120.234 119.914 -0.111 0.000 2.532 85 V HA 0.589 4.708 4.120 -0.002 0.000 0.295 85 V C -1.251 174.617 176.094 -0.375 0.000 1.041 85 V CA -0.121 62.095 62.300 -0.140 0.000 0.926 85 V CB 1.011 32.728 31.823 -0.178 0.000 0.992 85 V HN 0.661 nan 8.190 nan 0.000 0.457 86 Y N 3.097 123.310 120.300 -0.144 0.000 2.425 86 Y HA 0.644 5.193 4.550 -0.002 0.000 0.344 86 Y C -0.693 175.196 175.900 -0.019 0.000 0.969 86 Y CA -0.822 57.295 58.100 0.028 0.000 1.052 86 Y CB 1.838 40.392 38.460 0.157 0.000 1.215 86 Y HN 0.517 nan 8.280 nan 0.000 0.451 87 Y N 1.847 122.439 120.300 0.487 0.000 2.391 87 Y HA 0.493 5.042 4.550 -0.003 0.000 0.341 87 Y C 0.149 176.257 175.900 0.347 0.000 0.965 87 Y CA -1.242 57.086 58.100 0.379 0.000 1.067 87 Y CB 1.432 40.060 38.460 0.280 0.000 1.199 87 Y HN 0.817 nan 8.280 nan 0.000 0.450 88 c N 2.711 121.452 118.600 0.235 0.000 2.443 88 c HA 0.665 5.234 4.570 -0.002 0.000 0.369 88 c C -0.410 173.744 174.090 0.107 0.000 1.241 88 c CA -0.242 55.950 56.329 -0.229 0.000 2.413 88 c CB 0.825 42.871 42.510 -0.774 0.000 2.451 88 c HN 1.011 nan 8.230 nan 0.000 0.595 89 H N 2.115 121.074 119.070 -0.184 0.000 3.083 89 H HA 0.386 4.941 4.556 -0.002 0.000 0.339 89 H C -1.431 173.764 175.328 -0.222 0.000 1.020 89 H CA -0.021 55.897 56.048 -0.215 0.000 1.360 89 H CB 1.725 31.416 29.762 -0.120 0.000 1.811 89 H HN 0.952 nan 8.280 nan 0.000 0.493 90 Q N 4.057 123.421 119.800 -0.727 0.000 2.230 90 Q HA 0.232 4.570 4.340 -0.002 0.000 0.253 90 Q C -1.143 174.438 176.000 -0.698 0.000 0.919 90 Q CA -0.539 54.868 55.803 -0.661 0.000 0.908 90 Q CB 0.902 29.393 28.738 -0.411 0.000 1.245 90 Q HN 0.665 nan 8.270 nan 0.000 0.437 91 Y N 0.100 120.117 120.300 -0.471 0.000 2.738 91 Y HA 0.592 5.141 4.550 -0.001 0.000 0.249 91 Y C 1.091 176.892 175.900 -0.165 0.000 1.153 91 Y CA -0.606 57.318 58.100 -0.294 0.000 1.165 91 Y CB 0.076 38.425 38.460 -0.185 0.000 1.235 91 Y HN 0.645 nan 8.280 nan 0.000 0.559 92 G N 0.848 109.486 108.800 -0.271 0.000 2.403 92 G HA2 0.120 4.078 3.960 -0.002 0.000 0.216 92 G HA3 0.120 4.078 3.960 -0.002 0.000 0.216 92 G C 0.262 175.093 174.900 -0.115 0.000 1.154 92 G CA 0.785 45.788 45.100 -0.162 0.000 0.784 92 G HN 0.321 nan 8.290 nan 0.000 0.538 93 S N -1.528 114.120 115.700 -0.088 0.000 2.549 93 S HA 0.524 4.993 4.470 -0.002 0.000 0.280 93 S C -0.666 173.905 174.600 -0.048 0.000 1.109 93 S CA -0.573 57.592 58.200 -0.058 0.000 0.905 93 S CB 2.031 65.207 63.200 -0.040 0.000 1.081 93 S HN 0.100 nan 8.310 nan 0.000 0.477 94 T N 3.638 118.173 114.554 -0.032 0.000 2.897 94 T HA 0.467 4.815 4.350 -0.002 0.000 0.294 94 T C -2.361 172.330 174.700 -0.016 0.000 1.004 94 T CA -1.405 60.683 62.100 -0.020 0.000 1.106 94 T CB -0.101 68.760 68.868 -0.012 0.000 0.949 94 T HN 0.410 nan 8.240 nan 0.000 0.520 95 P HA 0.258 nan 4.420 nan 0.000 0.276 95 P C -0.309 176.979 177.300 -0.019 0.000 1.230 95 P CA -0.479 62.619 63.100 -0.004 0.000 0.776 95 P CB 0.424 32.129 31.700 0.008 0.000 0.888 96 L N 2.590 123.805 121.223 -0.012 0.000 2.485 96 L HA 0.215 4.553 4.340 -0.002 0.000 0.275 96 L C 1.058 177.886 176.870 -0.070 0.000 1.207 96 L CA 0.487 55.297 54.840 -0.049 0.000 0.855 96 L CB -0.173 41.912 42.059 0.044 0.000 1.114 96 L HN 0.586 nan 8.230 nan 0.000 0.485 97 T N -0.937 113.510 114.554 -0.179 0.000 2.896 97 T HA 0.697 5.046 4.350 -0.002 0.000 0.297 97 T C -0.776 173.797 174.700 -0.211 0.000 1.108 97 T CA -0.749 61.291 62.100 -0.099 0.000 1.004 97 T CB 1.754 70.606 68.868 -0.027 0.000 1.159 97 T HN 0.182 nan 8.240 nan 0.000 0.499 98 F N 0.073 120.083 119.950 0.099 0.000 2.546 98 F HA 0.706 5.232 4.527 -0.002 0.000 0.320 98 F C 1.152 177.002 175.800 0.083 0.000 1.076 98 F CA -0.716 57.344 58.000 0.100 0.000 0.928 98 F CB 1.883 40.880 39.000 -0.005 0.000 1.189 98 F HN 1.031 nan 8.300 nan 0.000 0.465 99 G N 0.208 109.189 108.800 0.303 0.000 2.651 99 G HA2 0.360 4.319 3.960 -0.002 0.000 0.260 99 G HA3 0.360 4.319 3.960 -0.002 0.000 0.260 99 G C 0.998 176.100 174.900 0.335 0.000 1.216 99 G CA -0.193 45.056 45.100 0.250 0.000 0.913 99 G HN 0.944 nan 8.290 nan 0.000 0.535 100 G N -1.380 107.574 108.800 0.257 0.000 2.598 100 G HA2 0.457 4.415 3.960 -0.002 0.000 0.215 100 G HA3 0.457 4.415 3.960 -0.002 0.000 0.215 100 G C 0.975 176.057 174.900 0.303 0.000 1.131 100 G CA 0.969 46.221 45.100 0.253 0.000 0.785 100 G HN 2.007 nan 8.290 nan 0.000 0.539 101 G N -1.700 107.244 108.800 0.240 0.000 2.907 101 G HA2 0.162 4.121 3.960 -0.002 0.000 0.686 101 G HA3 0.162 4.121 3.960 -0.002 0.000 0.686 101 G C -0.561 174.343 174.900 0.006 0.000 1.115 101 G CA -0.402 44.627 45.100 -0.119 0.000 0.760 101 G HN 0.569 nan 8.290 nan 0.000 0.620 102 T N 2.421 116.997 114.554 0.036 0.000 2.807 102 T HA 0.595 4.943 4.350 -0.002 0.000 0.279 102 T C 0.213 174.990 174.700 0.128 0.000 0.993 102 T CA -0.576 61.587 62.100 0.105 0.000 0.970 102 T CB 1.864 70.823 68.868 0.153 0.000 0.950 102 T HN 0.687 nan 8.240 nan 0.000 0.441 103 K N 1.966 122.439 120.400 0.121 0.000 2.185 103 K HA 0.686 5.005 4.320 -0.002 0.000 0.269 103 K C -0.729 175.994 176.600 0.205 0.000 0.987 103 K CA -0.725 55.657 56.287 0.157 0.000 0.865 103 K CB 0.939 33.512 32.500 0.122 0.000 1.090 103 K HN 0.698 nan 8.250 nan 0.000 0.450 104 A N 4.376 127.364 122.820 0.279 0.000 2.253 104 A HA 0.208 4.527 4.320 -0.002 0.000 0.316 104 A C -0.638 177.239 177.584 0.489 0.000 1.327 104 A CA -0.522 51.713 52.037 0.329 0.000 0.917 104 A CB 0.452 19.611 19.000 0.265 0.000 1.162 104 A HN 0.851 nan 8.150 nan 0.000 0.535 105 E N 3.180 123.623 120.200 0.404 0.000 2.195 105 E HA 0.481 4.829 4.350 -0.002 0.000 0.271 105 E C -1.011 175.642 176.600 0.089 0.000 0.923 105 E CA -0.737 55.816 56.400 0.255 0.000 0.790 105 E CB 0.919 30.770 29.700 0.252 0.000 1.155 105 E HN 0.538 nan 8.360 nan 0.000 0.402 106 I N 3.546 123.884 120.570 -0.387 0.000 2.710 106 I HA -0.001 4.168 4.170 -0.002 0.000 0.286 106 I C 0.622 176.620 176.117 -0.198 0.000 1.181 106 I CA 0.637 61.582 61.300 -0.591 0.000 1.430 106 I CB 0.324 37.891 38.000 -0.721 0.000 1.367 106 I HN 0.396 nan 8.210 nan 0.000 0.577 107 K N 6.480 126.802 120.400 -0.130 0.000 2.123 107 K HA 0.810 5.128 4.320 -0.002 0.000 0.259 107 K C -0.547 175.907 176.600 -0.245 0.000 0.960 107 K CA -0.703 55.540 56.287 -0.073 0.000 0.872 107 K CB 1.192 33.737 32.500 0.074 0.000 1.079 107 K HN 0.728 nan 8.250 nan 0.000 0.440 108 R N -0.326 119.939 120.500 -0.392 0.000 2.902 108 R HA 0.306 4.644 4.340 -0.002 0.000 0.264 108 R C -1.050 175.162 176.300 -0.147 0.000 1.059 108 R CA -0.853 55.059 56.100 -0.313 0.000 0.935 108 R CB -0.430 29.626 30.300 -0.407 0.000 1.325 108 R HN 0.646 nan 8.270 nan 0.000 0.438 109 T N -1.056 113.459 114.554 -0.064 0.000 2.856 109 T HA 0.353 4.701 4.350 -0.002 0.000 0.306 109 T C 0.558 175.374 174.700 0.193 0.000 1.062 109 T CA -0.822 61.317 62.100 0.065 0.000 1.083 109 T CB 0.667 69.560 68.868 0.041 0.000 0.984 109 T HN 0.360 nan 8.240 nan 0.000 0.542 110 V N 1.654 121.715 119.914 0.244 0.000 2.617 110 V HA 0.427 4.545 4.120 -0.002 0.000 0.304 110 V C 0.749 176.984 176.094 0.235 0.000 1.040 110 V CA 0.020 62.502 62.300 0.303 0.000 1.149 110 V CB -0.498 31.455 31.823 0.218 0.000 0.914 110 V HN 1.223 nan 8.190 nan 0.000 0.487 111 A N 4.704 127.693 122.820 0.281 0.000 2.353 111 A HA 0.826 5.144 4.320 -0.002 0.000 0.299 111 A C 0.081 177.733 177.584 0.113 0.000 1.089 111 A CA -0.223 51.918 52.037 0.174 0.000 0.736 111 A CB 1.174 20.268 19.000 0.157 0.000 1.195 111 A HN 1.327 nan 8.150 nan 0.000 0.447 112 A N 4.291 127.135 122.820 0.041 0.000 2.407 112 A HA 0.672 4.991 4.320 -0.002 0.000 0.248 112 A C -2.186 175.366 177.584 -0.054 0.000 1.082 112 A CA -1.058 50.933 52.037 -0.076 0.000 0.785 112 A CB -0.310 18.672 19.000 -0.029 0.000 1.020 112 A HN 0.606 nan 8.150 nan 0.000 0.489 113 P HA 0.269 nan 4.420 nan 0.000 0.281 113 P C -0.720 176.567 177.300 -0.023 0.000 1.249 113 P CA -0.323 62.783 63.100 0.009 0.000 0.810 113 P CB 1.139 32.772 31.700 -0.113 0.000 1.008 114 S N 0.678 116.408 115.700 0.050 0.000 2.475 114 S HA 0.338 4.807 4.470 -0.002 0.000 0.281 114 S C 0.250 174.771 174.600 -0.132 0.000 1.198 114 S CA -0.654 57.510 58.200 -0.060 0.000 1.063 114 S CB 0.566 63.804 63.200 0.065 0.000 0.972 114 S HN 0.199 nan 8.310 nan 0.000 0.486 115 V N 4.079 123.767 119.914 -0.376 0.000 2.539 115 V HA 0.578 4.696 4.120 -0.002 0.000 0.292 115 V C -0.733 174.970 176.094 -0.652 0.000 1.045 115 V CA -0.412 61.699 62.300 -0.316 0.000 0.945 115 V CB 0.427 32.099 31.823 -0.251 0.000 0.993 115 V HN 0.788 nan 8.190 nan 0.000 0.464 116 F N 3.739 123.631 119.950 -0.097 0.000 2.581 116 F HA 0.599 5.125 4.527 -0.002 0.000 0.311 116 F C -0.348 175.270 175.800 -0.305 0.000 1.113 116 F CA -0.423 57.443 58.000 -0.224 0.000 0.935 116 F CB 1.869 40.713 39.000 -0.260 0.000 1.232 116 F HN 0.291 nan 8.300 nan 0.000 0.445 117 I N 3.246 123.706 120.570 -0.183 0.000 2.441 117 I HA 0.547 4.716 4.170 -0.002 0.000 0.295 117 I C -1.531 174.406 176.117 -0.300 0.000 0.994 117 I CA -0.584 60.675 61.300 -0.069 0.000 1.144 117 I CB 1.050 39.154 38.000 0.174 0.000 1.314 117 I HN 0.435 nan 8.210 nan 0.000 0.445 118 F N 8.150 128.254 119.950 0.256 0.000 2.467 118 F HA 0.545 5.070 4.527 -0.002 0.000 0.336 118 F C -2.113 173.700 175.800 0.022 0.000 1.123 118 F CA -2.146 55.911 58.000 0.094 0.000 0.964 118 F CB 1.266 40.301 39.000 0.059 0.000 1.136 118 F HN 0.272 nan 8.300 nan 0.000 0.447 119 P HA 0.269 nan 4.420 nan 0.000 0.276 119 P C -2.732 174.447 177.300 -0.201 0.000 1.252 119 P CA -1.823 60.982 63.100 -0.492 0.000 0.802 119 P CB 0.193 31.213 31.700 -1.134 0.000 1.035 120 P HA 0.084 nan 4.420 nan 0.000 0.276 120 P C 0.120 177.310 177.300 -0.182 0.000 1.230 120 P CA 0.000 62.955 63.100 -0.242 0.000 0.776 120 P CB 0.096 31.534 31.700 -0.437 0.000 0.888 121 S N 1.215 116.838 115.700 -0.128 0.000 2.573 121 S HA 0.023 4.492 4.470 -0.002 0.000 0.277 121 S C 0.879 175.430 174.600 -0.081 0.000 1.346 121 S CA -0.224 57.921 58.200 -0.091 0.000 1.034 121 S CB 0.379 63.532 63.200 -0.077 0.000 0.879 121 S HN 0.362 nan 8.310 nan 0.000 0.528 122 D N 1.255 121.625 120.400 -0.051 0.000 2.182 122 D HA -0.124 4.514 4.640 -0.002 0.000 0.201 122 D C 2.085 178.365 176.300 -0.033 0.000 0.986 122 D CA 1.560 55.541 54.000 -0.030 0.000 0.847 122 D CB -0.117 40.675 40.800 -0.014 0.000 0.942 122 D HN 0.896 nan 8.370 nan 0.000 0.467 123 E N 0.390 120.566 120.200 -0.039 0.000 2.152 123 E HA -0.186 4.162 4.350 -0.002 0.000 0.192 123 E C 1.966 178.540 176.600 -0.043 0.000 0.983 123 E CA 0.511 56.889 56.400 -0.036 0.000 0.818 123 E CB -0.426 29.252 29.700 -0.035 0.000 0.758 123 E HN 0.334 nan 8.360 nan 0.000 0.467 124 Q N 1.206 120.970 119.800 -0.059 0.000 2.119 124 Q HA -0.093 4.246 4.340 -0.002 0.000 0.201 124 Q C 2.404 178.365 176.000 -0.065 0.000 0.972 124 Q CA 0.791 56.553 55.803 -0.067 0.000 0.847 124 Q CB -0.047 28.636 28.738 -0.091 0.000 0.903 124 Q HN 0.327 nan 8.270 nan 0.000 0.433 125 L N 0.762 121.944 121.223 -0.068 0.000 2.079 125 L HA -0.219 4.120 4.340 -0.002 0.000 0.210 125 L C 2.959 179.818 176.870 -0.019 0.000 1.081 125 L CA 1.688 56.500 54.840 -0.048 0.000 0.752 125 L CB -0.895 41.149 42.059 -0.026 0.000 0.896 125 L HN 0.252 nan 8.230 nan 0.000 0.433 126 K N 0.402 120.792 120.400 -0.018 0.000 2.160 126 K HA -0.235 4.084 4.320 -0.002 0.000 0.206 126 K C 2.223 178.816 176.600 -0.012 0.000 1.047 126 K CA 1.982 58.263 56.287 -0.010 0.000 0.930 126 K CB -1.334 31.159 32.500 -0.012 0.000 0.720 126 K HN 0.617 nan 8.250 nan 0.000 0.450 127 S N -2.014 113.674 115.700 -0.020 0.000 2.436 127 S HA 0.295 4.764 4.470 -0.002 0.000 0.228 127 S C 1.830 176.421 174.600 -0.015 0.000 1.014 127 S CA 1.168 59.356 58.200 -0.019 0.000 0.950 127 S CB -0.028 63.156 63.200 -0.026 0.000 0.784 127 S HN 1.737 nan 8.310 nan 0.000 0.504 128 G N -0.218 108.572 108.800 -0.016 0.000 2.154 128 G HA2 -0.100 3.859 3.960 -0.002 0.000 0.186 128 G HA3 -0.100 3.859 3.960 -0.002 0.000 0.186 128 G C 0.030 174.923 174.900 -0.011 0.000 1.000 128 G CA 0.084 45.181 45.100 -0.006 0.000 0.664 128 G HN 1.056 nan 8.290 nan 0.000 0.513 129 T N -0.899 113.635 114.554 -0.033 0.000 2.933 129 T HA 0.804 5.152 4.350 -0.002 0.000 0.305 129 T C -0.569 174.072 174.700 -0.097 0.000 1.092 129 T CA 0.772 62.844 62.100 -0.047 0.000 1.008 129 T CB 1.533 70.376 68.868 -0.040 0.000 1.102 129 T HN 1.728 nan 8.240 nan 0.000 0.469 130 A N 3.140 125.883 122.820 -0.129 0.000 2.304 130 A HA 0.737 5.056 4.320 -0.002 0.000 0.314 130 A C -0.111 177.343 177.584 -0.217 0.000 1.187 130 A CA -0.599 51.283 52.037 -0.258 0.000 0.810 130 A CB 1.257 19.971 19.000 -0.476 0.000 1.183 130 A HN 0.724 nan 8.150 nan 0.000 0.487 131 S N 1.107 116.685 115.700 -0.204 0.000 2.437 131 S HA 0.565 5.034 4.470 -0.002 0.000 0.305 131 S C -0.315 174.195 174.600 -0.149 0.000 1.109 131 S CA -0.406 57.701 58.200 -0.155 0.000 1.099 131 S CB 1.191 64.332 63.200 -0.099 0.000 1.004 131 S HN 0.592 nan 8.310 nan 0.000 0.475 132 V N 4.284 124.102 119.914 -0.160 0.000 2.459 132 V HA 0.560 4.679 4.120 -0.002 0.000 0.295 132 V C -0.304 175.836 176.094 0.076 0.000 1.029 132 V CA -0.675 61.601 62.300 -0.039 0.000 0.874 132 V CB 1.695 33.473 31.823 -0.075 0.000 0.985 132 V HN 0.626 nan 8.190 nan 0.000 0.438 133 V N 3.355 123.481 119.914 0.354 0.000 2.555 133 V HA 0.509 4.628 4.120 -0.002 0.000 0.302 133 V C -0.351 176.134 176.094 0.651 0.000 1.038 133 V CA -0.484 62.108 62.300 0.486 0.000 0.887 133 V CB 1.873 33.926 31.823 0.384 0.000 0.991 133 V HN 1.015 nan 8.190 nan 0.000 0.434 134 c N 6.341 125.293 118.600 0.587 0.000 2.396 134 c HA 0.808 5.376 4.570 -0.002 0.000 0.321 134 c C -0.766 173.489 174.090 0.276 0.000 1.233 134 c CA -0.586 55.933 56.329 0.318 0.000 1.440 134 c CB 0.655 43.149 42.510 -0.026 0.000 2.110 134 c HN 0.877 nan 8.230 nan 0.000 0.473 135 L N 6.574 127.961 121.223 0.273 0.000 2.333 135 L HA 0.793 5.132 4.340 -0.002 0.000 0.280 135 L C -1.391 175.628 176.870 0.249 0.000 1.004 135 L CA -0.136 54.884 54.840 0.299 0.000 0.820 135 L CB 1.345 43.642 42.059 0.396 0.000 1.247 135 L HN 0.564 nan 8.230 nan 0.000 0.416 136 L N 5.017 126.378 121.223 0.229 0.000 2.265 136 L HA 0.507 4.846 4.340 -0.002 0.000 0.289 136 L C -0.415 176.700 176.870 0.408 0.000 1.033 136 L CA 0.014 54.988 54.840 0.224 0.000 0.814 136 L CB 1.014 43.113 42.059 0.066 0.000 1.203 136 L HN 0.699 nan 8.230 nan 0.000 0.423 137 N N 2.693 121.614 118.700 0.369 0.000 2.407 137 N HA 0.410 5.149 4.740 -0.002 0.000 0.277 137 N C -0.840 174.832 175.510 0.271 0.000 0.995 137 N CA -0.350 52.889 53.050 0.315 0.000 0.903 137 N CB 0.637 39.314 38.487 0.317 0.000 1.218 137 N HN 0.434 nan 8.380 nan 0.000 0.487 138 N N 1.761 120.559 118.700 0.164 0.000 2.681 138 N HA -0.209 4.530 4.740 -0.002 0.000 0.259 138 N C -1.517 174.077 175.510 0.141 0.000 1.066 138 N CA 1.078 54.176 53.050 0.079 0.000 0.717 138 N CB -1.544 36.985 38.487 0.070 0.000 0.885 138 N HN 0.511 nan 8.380 nan 0.000 0.547 139 F N -1.664 118.343 119.950 0.096 0.000 2.618 139 F HA 0.873 5.398 4.527 -0.002 0.000 0.332 139 F C -0.425 175.552 175.800 0.295 0.000 1.061 139 F CA -1.341 56.693 58.000 0.056 0.000 0.974 139 F CB 1.489 40.378 39.000 -0.186 0.000 1.310 139 F HN 0.034 nan 8.300 nan 0.000 0.491 140 Y N 0.907 121.462 120.300 0.424 0.000 2.465 140 Y HA 0.471 5.019 4.550 -0.002 0.000 0.323 140 Y C -3.040 173.156 175.900 0.493 0.000 1.191 140 Y CA -2.038 56.314 58.100 0.419 0.000 1.082 140 Y CB 2.113 40.701 38.460 0.212 0.000 1.334 140 Y HN 0.445 nan 8.280 nan 0.000 0.449 141 P HA 0.306 nan 4.420 nan 0.000 0.293 141 P C 0.249 177.484 177.300 -0.108 0.000 1.298 141 P CA -0.156 62.478 63.100 -0.778 0.000 0.757 141 P CB 0.807 32.136 31.700 -0.618 0.000 1.262 142 R N -0.251 120.061 120.500 -0.313 0.000 2.148 142 R HA -0.035 4.303 4.340 -0.002 0.000 0.227 142 R C 0.781 177.086 176.300 0.009 0.000 1.103 142 R CA 0.937 56.863 56.100 -0.290 0.000 0.983 142 R CB -0.728 29.190 30.300 -0.637 0.000 0.874 142 R HN 0.601 nan 8.270 nan 0.000 0.451 143 E N 0.615 120.763 120.200 -0.087 0.000 2.417 143 E HA 0.407 4.756 4.350 -0.002 0.000 0.261 143 E C -0.671 175.857 176.600 -0.120 0.000 1.000 143 E CA 0.519 56.858 56.400 -0.102 0.000 0.919 143 E CB 0.700 30.314 29.700 -0.144 0.000 0.955 143 E HN 0.503 nan 8.360 nan 0.000 0.455 144 A N 2.915 125.683 122.820 -0.087 0.000 2.574 144 A HA 0.745 5.064 4.320 -0.002 0.000 0.297 144 A C -0.640 176.882 177.584 -0.102 0.000 1.062 144 A CA -0.759 51.201 52.037 -0.129 0.000 0.686 144 A CB 1.625 20.476 19.000 -0.247 0.000 1.285 144 A HN 0.469 nan 8.150 nan 0.000 0.403 145 K N 0.696 121.029 120.400 -0.112 0.000 2.270 145 K HA 0.695 5.014 4.320 -0.002 0.000 0.255 145 K C -1.560 174.974 176.600 -0.110 0.000 0.936 145 K CA -0.616 55.618 56.287 -0.089 0.000 0.809 145 K CB 2.343 34.795 32.500 -0.079 0.000 1.131 145 K HN 0.429 nan 8.250 nan 0.000 0.427 146 V N 3.376 123.233 119.914 -0.094 0.000 2.577 146 V HA 0.301 4.420 4.120 -0.002 0.000 0.303 146 V C -0.982 175.034 176.094 -0.130 0.000 1.042 146 V CA -0.815 61.396 62.300 -0.149 0.000 0.872 146 V CB 1.843 33.582 31.823 -0.141 0.000 0.998 146 V HN 0.750 nan 8.190 nan 0.000 0.423 147 Q N 3.061 122.743 119.800 -0.196 0.000 2.337 147 Q HA 0.477 4.816 4.340 -0.002 0.000 0.270 147 Q C -1.707 174.186 176.000 -0.180 0.000 1.043 147 Q CA -0.469 55.269 55.803 -0.107 0.000 0.794 147 Q CB 2.877 31.577 28.738 -0.064 0.000 1.281 147 Q HN 0.715 nan 8.270 nan 0.000 0.446 148 W N 1.418 122.718 121.300 0.001 0.000 2.433 148 W HA 0.589 5.248 4.660 -0.002 0.000 0.315 148 W C 0.164 176.669 176.519 -0.022 0.000 1.087 148 W CA -0.298 57.052 57.345 0.007 0.000 1.205 148 W CB 1.200 30.682 29.460 0.036 0.000 1.288 148 W HN 0.431 nan 8.180 nan 0.000 0.504 149 K N 2.062 122.578 120.400 0.193 0.000 2.376 149 K HA 0.758 5.076 4.320 -0.002 0.000 0.257 149 K C -1.495 175.093 176.600 -0.020 0.000 0.939 149 K CA -0.762 55.556 56.287 0.051 0.000 0.809 149 K CB 1.613 34.102 32.500 -0.018 0.000 1.121 149 K HN 0.396 nan 8.250 nan 0.000 0.425 150 V N 3.056 122.891 119.914 -0.132 0.000 2.349 150 V HA 0.277 4.396 4.120 -0.002 0.000 0.284 150 V C -0.492 175.371 176.094 -0.385 0.000 1.014 150 V CA -0.495 61.593 62.300 -0.353 0.000 0.826 150 V CB 0.887 32.503 31.823 -0.344 0.000 1.009 150 V HN 1.051 nan 8.190 nan 0.000 0.431 151 D N 4.658 124.843 120.400 -0.357 0.000 2.772 151 D HA -0.203 4.436 4.640 -0.002 0.000 0.233 151 D C 1.081 177.289 176.300 -0.153 0.000 1.143 151 D CA 1.384 55.250 54.000 -0.222 0.000 0.700 151 D CB -0.757 39.943 40.800 -0.168 0.000 1.076 151 D HN 0.859 nan 8.370 nan 0.000 0.430 152 N N -3.215 115.403 118.700 -0.138 0.000 2.886 152 N HA -0.222 4.517 4.740 -0.002 0.000 0.204 152 N C 0.476 175.935 175.510 -0.085 0.000 0.998 152 N CA 1.533 54.527 53.050 -0.093 0.000 1.114 152 N CB -1.508 36.937 38.487 -0.070 0.000 0.964 152 N HN 0.565 nan 8.380 nan 0.000 0.581 153 A N 1.351 124.104 122.820 -0.112 0.000 2.524 153 A HA 0.369 4.687 4.320 -0.002 0.000 0.250 153 A C 0.581 178.129 177.584 -0.061 0.000 1.078 153 A CA -0.068 51.914 52.037 -0.092 0.000 0.761 153 A CB 0.073 18.995 19.000 -0.129 0.000 1.012 153 A HN 0.375 nan 8.150 nan 0.000 0.500 154 L N 3.088 124.294 121.223 -0.029 0.000 2.360 154 L HA 0.268 4.607 4.340 -0.002 0.000 0.276 154 L C 0.072 176.954 176.870 0.021 0.000 1.121 154 L CA 0.301 55.143 54.840 0.005 0.000 0.845 154 L CB 0.497 42.558 42.059 0.003 0.000 1.143 154 L HN 0.685 nan 8.230 nan 0.000 0.452 155 Q N 3.462 123.303 119.800 0.067 0.000 2.259 155 Q HA 0.499 4.837 4.340 -0.002 0.000 0.246 155 Q C -0.666 175.379 176.000 0.075 0.000 0.920 155 Q CA -0.254 55.592 55.803 0.071 0.000 0.895 155 Q CB 1.633 30.434 28.738 0.106 0.000 1.220 155 Q HN 0.814 nan 8.270 nan 0.000 0.439 156 S N -0.934 114.795 115.700 0.049 0.000 2.546 156 S HA 0.566 5.035 4.470 -0.002 0.000 0.274 156 S C 0.257 174.878 174.600 0.035 0.000 1.121 156 S CA -0.059 58.169 58.200 0.046 0.000 0.887 156 S CB 1.707 64.926 63.200 0.032 0.000 1.094 156 S HN 0.849 nan 8.310 nan 0.000 0.474 157 G N 2.439 111.262 108.800 0.039 0.000 2.280 157 G HA2 -0.310 3.648 3.960 -0.002 0.000 0.282 157 G HA3 -0.310 3.648 3.960 -0.002 0.000 0.282 157 G C 0.105 175.015 174.900 0.018 0.000 1.000 157 G CA 1.073 46.190 45.100 0.029 0.000 0.751 157 G HN 0.945 nan 8.290 nan 0.000 0.515 158 N N -1.583 117.123 118.700 0.010 0.000 2.299 158 N HA 0.380 5.119 4.740 -0.002 0.000 0.246 158 N C 0.253 175.732 175.510 -0.052 0.000 1.254 158 N CA 0.134 53.173 53.050 -0.019 0.000 0.879 158 N CB 0.824 39.294 38.487 -0.028 0.000 1.214 158 N HN 0.512 nan 8.380 nan 0.000 0.510 159 S N -0.432 115.263 115.700 -0.008 0.000 2.627 159 S HA 0.473 4.941 4.470 -0.002 0.000 0.283 159 S C -1.262 173.373 174.600 0.058 0.000 1.127 159 S CA -0.745 57.456 58.200 0.001 0.000 0.863 159 S CB 2.341 65.569 63.200 0.046 0.000 1.121 159 S HN 0.187 nan 8.310 nan 0.000 0.479 160 Q N 0.123 119.969 119.800 0.077 0.000 2.397 160 Q HA 0.518 4.856 4.340 -0.002 0.000 0.275 160 Q C -1.307 174.767 176.000 0.122 0.000 1.090 160 Q CA -0.714 55.141 55.803 0.085 0.000 0.809 160 Q CB 2.695 31.466 28.738 0.056 0.000 1.362 160 Q HN 0.732 nan 8.270 nan 0.000 0.431 161 E N 0.644 120.911 120.200 0.112 0.000 2.221 161 E HA 0.593 4.942 4.350 -0.002 0.000 0.268 161 E C -1.177 175.484 176.600 0.102 0.000 0.933 161 E CA -0.456 56.017 56.400 0.123 0.000 0.809 161 E CB 2.270 32.039 29.700 0.115 0.000 1.190 161 E HN 0.356 nan 8.360 nan 0.000 0.406 162 S N 1.268 117.036 115.700 0.113 0.000 2.564 162 S HA 0.601 5.070 4.470 -0.002 0.000 0.274 162 S C -1.878 172.792 174.600 0.117 0.000 1.124 162 S CA -0.667 57.593 58.200 0.099 0.000 0.869 162 S CB 1.870 65.122 63.200 0.086 0.000 1.105 162 S HN 0.232 nan 8.310 nan 0.000 0.472 163 V N 3.932 123.910 119.914 0.106 0.000 2.697 163 V HA 0.610 4.729 4.120 -0.002 0.000 0.300 163 V C 0.021 176.183 176.094 0.114 0.000 1.115 163 V CA -0.077 62.297 62.300 0.122 0.000 0.912 163 V CB 1.738 33.630 31.823 0.115 0.000 1.024 163 V HN 1.194 nan 8.190 nan 0.000 0.431 164 T N 3.427 118.050 114.554 0.116 0.000 2.802 164 T HA 0.430 4.778 4.350 -0.002 0.000 0.305 164 T C 0.182 174.962 174.700 0.134 0.000 1.053 164 T CA -0.434 61.723 62.100 0.094 0.000 1.058 164 T CB 0.783 69.684 68.868 0.055 0.000 0.988 164 T HN 0.705 nan 8.240 nan 0.000 0.539 165 E N 0.898 121.149 120.200 0.085 0.000 2.391 165 E HA 0.086 4.435 4.350 -0.002 0.000 0.255 165 E C 0.373 176.948 176.600 -0.043 0.000 1.187 165 E CA -0.320 56.129 56.400 0.081 0.000 0.941 165 E CB 0.416 30.143 29.700 0.045 0.000 1.010 165 E HN 0.659 nan 8.360 nan 0.000 0.458 166 Q N 1.091 120.794 119.800 -0.162 0.000 2.283 166 Q HA -0.091 4.247 4.340 -0.002 0.000 0.301 166 Q C -0.501 175.352 176.000 -0.246 0.000 1.063 166 Q CA 0.570 56.128 55.803 -0.408 0.000 0.952 166 Q CB 0.228 28.733 28.738 -0.387 0.000 1.166 166 Q HN 0.330 nan 8.270 nan 0.000 0.381 167 D N 0.495 120.739 120.400 -0.261 0.000 2.383 167 D HA -0.014 4.625 4.640 -0.002 0.000 0.252 167 D C 0.790 176.995 176.300 -0.158 0.000 1.166 167 D CA 0.106 54.006 54.000 -0.167 0.000 0.879 167 D CB 0.829 41.539 40.800 -0.150 0.000 1.164 167 D HN 0.486 nan 8.370 nan 0.000 0.462 168 S N 2.292 117.925 115.700 -0.111 0.000 2.447 168 S HA -0.163 4.306 4.470 -0.002 0.000 0.233 168 S C 1.955 176.498 174.600 -0.095 0.000 1.006 168 S CA 1.047 59.188 58.200 -0.098 0.000 0.957 168 S CB -0.343 62.821 63.200 -0.060 0.000 0.773 168 S HN 0.540 nan 8.310 nan 0.000 0.507 169 K N 1.395 121.741 120.400 -0.090 0.000 2.352 169 K HA 0.156 4.475 4.320 -0.002 0.000 0.194 169 K C 1.214 177.758 176.600 -0.092 0.000 1.038 169 K CA 0.949 57.189 56.287 -0.077 0.000 1.023 169 K CB -0.352 32.114 32.500 -0.057 0.000 0.840 169 K HN 0.727 nan 8.250 nan 0.000 0.519 170 D N -3.184 117.144 120.400 -0.120 0.000 2.523 170 D HA 0.076 4.715 4.640 -0.002 0.000 0.269 170 D C -0.014 176.167 176.300 -0.198 0.000 1.374 170 D CA 0.708 54.628 54.000 -0.134 0.000 0.820 170 D CB -0.386 40.355 40.800 -0.097 0.000 1.211 170 D HN 0.015 nan 8.370 nan 0.000 0.502 171 S N -0.318 115.236 115.700 -0.242 0.000 3.445 171 S HA -0.197 4.272 4.470 -0.002 0.000 0.319 171 S C 0.712 175.074 174.600 -0.396 0.000 1.209 171 S CA 1.274 59.269 58.200 -0.343 0.000 0.934 171 S CB -2.535 60.436 63.200 -0.382 0.000 0.999 171 S HN 0.921 nan 8.310 nan 0.000 0.582 172 T N -1.501 112.868 114.554 -0.310 0.000 2.852 172 T HA 0.711 5.060 4.350 -0.002 0.000 0.281 172 T C -0.229 174.187 174.700 -0.472 0.000 0.993 172 T CA -0.494 61.451 62.100 -0.257 0.000 0.933 172 T CB 0.818 69.623 68.868 -0.104 0.000 1.187 172 T HN 0.206 nan 8.240 nan 0.000 0.559 173 Y N -1.064 119.036 120.300 -0.333 0.000 2.570 173 Y HA 0.640 5.188 4.550 -0.002 0.000 0.345 173 Y C 0.312 175.859 175.900 -0.589 0.000 1.014 173 Y CA -0.928 56.890 58.100 -0.470 0.000 1.063 173 Y CB 2.738 40.813 38.460 -0.641 0.000 1.272 173 Y HN 0.737 nan 8.280 nan 0.000 0.477 174 S N 1.986 117.625 115.700 -0.100 0.000 2.548 174 S HA 0.733 5.202 4.470 -0.002 0.000 0.286 174 S C -1.695 173.028 174.600 0.204 0.000 1.098 174 S CA -0.740 57.499 58.200 0.065 0.000 0.930 174 S CB 1.803 65.060 63.200 0.095 0.000 1.070 174 S HN 0.561 nan 8.310 nan 0.000 0.480 175 L N 2.320 123.756 121.223 0.355 0.000 2.422 175 L HA 0.787 5.126 4.340 -0.002 0.000 0.264 175 L C -0.954 176.063 176.870 0.245 0.000 0.984 175 L CA -0.232 54.793 54.840 0.308 0.000 0.819 175 L CB 2.032 44.330 42.059 0.398 0.000 1.330 175 L HN 0.795 nan 8.230 nan 0.000 0.410 176 S N 1.751 117.572 115.700 0.202 0.000 2.521 176 S HA 0.711 5.180 4.470 -0.002 0.000 0.295 176 S C -0.901 173.829 174.600 0.217 0.000 1.098 176 S CA -0.607 57.719 58.200 0.210 0.000 0.999 176 S CB 1.868 65.180 63.200 0.187 0.000 1.034 176 S HN 0.604 nan 8.310 nan 0.000 0.483 177 S N 1.565 117.435 115.700 0.283 0.000 2.482 177 S HA 0.715 5.184 4.470 -0.002 0.000 0.303 177 S C -0.943 173.946 174.600 0.482 0.000 1.091 177 S CA -0.413 58.017 58.200 0.383 0.000 1.057 177 S CB 1.230 64.707 63.200 0.462 0.000 1.031 177 S HN 0.809 nan 8.310 nan 0.000 0.485 178 T N 5.139 119.867 114.554 0.290 0.000 2.833 178 T HA 0.377 4.726 4.350 -0.002 0.000 0.297 178 T C -0.694 173.931 174.700 -0.125 0.000 1.015 178 T CA -0.370 61.792 62.100 0.103 0.000 0.963 178 T CB 0.738 69.642 68.868 0.061 0.000 0.955 178 T HN 0.571 nan 8.240 nan 0.000 0.449 179 L N 4.024 124.955 121.223 -0.487 0.000 2.290 179 L HA 0.606 4.944 4.340 -0.002 0.000 0.284 179 L C -0.172 176.499 176.870 -0.332 0.000 1.078 179 L CA 0.447 54.903 54.840 -0.642 0.000 0.815 179 L CB 0.946 42.223 42.059 -1.303 0.000 1.162 179 L HN 0.491 nan 8.230 nan 0.000 0.435 180 T N 6.622 121.053 114.554 -0.205 0.000 2.792 180 T HA 0.704 5.053 4.350 -0.002 0.000 0.280 180 T C -0.595 174.060 174.700 -0.074 0.000 0.990 180 T CA -0.273 61.755 62.100 -0.121 0.000 0.960 180 T CB 0.819 69.639 68.868 -0.079 0.000 0.939 180 T HN 0.481 nan 8.240 nan 0.000 0.439 181 L N 2.025 123.216 121.223 -0.053 0.000 2.393 181 L HA 0.610 4.949 4.340 -0.002 0.000 0.260 181 L C 0.415 177.292 176.870 0.012 0.000 1.002 181 L CA -1.162 53.682 54.840 0.008 0.000 0.818 181 L CB 2.272 44.373 42.059 0.070 0.000 1.369 181 L HN 0.669 nan 8.230 nan 0.000 0.412 182 S N 0.172 115.897 115.700 0.043 0.000 2.576 182 S HA 0.141 4.610 4.470 -0.002 0.000 0.276 182 S C 0.949 175.597 174.600 0.080 0.000 1.339 182 S CA -0.347 57.879 58.200 0.043 0.000 1.039 182 S CB 1.181 64.408 63.200 0.045 0.000 0.902 182 S HN 0.772 nan 8.310 nan 0.000 0.516 183 K N 2.097 122.534 120.400 0.061 0.000 2.077 183 K HA -0.256 4.062 4.320 -0.002 0.000 0.213 183 K C 2.181 178.869 176.600 0.147 0.000 1.051 183 K CA 1.803 58.151 56.287 0.102 0.000 0.929 183 K CB -0.925 31.613 32.500 0.063 0.000 0.715 183 K HN 0.851 nan 8.250 nan 0.000 0.451 184 A N 1.328 124.205 122.820 0.094 0.000 1.902 184 A HA -0.190 4.129 4.320 -0.002 0.000 0.217 184 A C 1.709 179.342 177.584 0.082 0.000 1.181 184 A CA 1.963 54.043 52.037 0.072 0.000 0.623 184 A CB -0.518 18.508 19.000 0.043 0.000 0.818 184 A HN 0.405 nan 8.150 nan 0.000 0.443 185 D N -1.439 119.031 120.400 0.117 0.000 2.092 185 D HA -0.185 4.453 4.640 -0.002 0.000 0.193 185 D C 1.704 178.153 176.300 0.248 0.000 0.994 185 D CA 1.717 55.815 54.000 0.165 0.000 0.828 185 D CB -0.586 40.322 40.800 0.181 0.000 0.963 185 D HN 0.568 nan 8.370 nan 0.000 0.450 186 Y N 1.964 122.351 120.300 0.146 0.000 2.151 186 Y HA -0.217 4.332 4.550 -0.002 0.000 0.284 186 Y C 1.956 177.975 175.900 0.199 0.000 1.166 186 Y CA 1.586 59.804 58.100 0.198 0.000 1.163 186 Y CB 0.026 38.526 38.460 0.067 0.000 0.974 186 Y HN -0.092 nan 8.280 nan 0.000 0.511 187 E N 0.233 120.468 120.200 0.060 0.000 2.347 187 E HA -0.124 4.225 4.350 -0.002 0.000 0.196 187 E C 1.647 178.179 176.600 -0.114 0.000 1.008 187 E CA 0.886 57.254 56.400 -0.053 0.000 0.852 187 E CB -0.144 29.569 29.700 0.023 0.000 0.783 187 E HN 0.570 nan 8.360 nan 0.000 0.505 188 K N 0.114 120.408 120.400 -0.177 0.000 2.444 188 K HA 0.032 4.351 4.320 -0.002 0.000 0.193 188 K C 0.377 176.606 176.600 -0.618 0.000 1.024 188 K CA 0.367 56.426 56.287 -0.379 0.000 1.077 188 K CB 0.325 32.554 32.500 -0.451 0.000 0.833 188 K HN 0.138 nan 8.250 nan 0.000 0.517 189 H N -1.032 118.004 119.070 -0.056 0.000 2.834 189 H HA 0.191 4.746 4.556 -0.002 0.000 0.369 189 H C 0.271 175.517 175.328 -0.137 0.000 1.174 189 H CA -0.523 55.450 56.048 -0.125 0.000 1.165 189 H CB 2.283 31.924 29.762 -0.202 0.000 1.820 189 H HN -0.225 nan 8.280 nan 0.000 0.558 190 K N 0.301 120.666 120.400 -0.058 0.000 2.344 190 K HA 0.211 4.530 4.320 -0.002 0.000 0.200 190 K C -0.344 176.202 176.600 -0.091 0.000 1.132 190 K CA 0.368 56.635 56.287 -0.034 0.000 0.935 190 K CB 0.834 33.323 32.500 -0.020 0.000 1.089 190 K HN 0.231 nan 8.250 nan 0.000 0.496 191 V N 2.792 122.533 119.914 -0.289 0.000 2.347 191 V HA 0.338 4.456 4.120 -0.002 0.000 0.280 191 V C -1.298 174.457 176.094 -0.565 0.000 1.021 191 V CA -0.702 61.423 62.300 -0.292 0.000 0.847 191 V CB 0.767 32.486 31.823 -0.173 0.000 0.990 191 V HN 0.095 nan 8.190 nan 0.000 0.444 192 Y N 3.026 123.103 120.300 -0.371 0.000 2.335 192 Y HA 0.764 5.312 4.550 -0.002 0.000 0.338 192 Y C 0.351 176.105 175.900 -0.243 0.000 0.977 192 Y CA -0.533 57.355 58.100 -0.353 0.000 1.114 192 Y CB 2.042 40.117 38.460 -0.641 0.000 1.182 192 Y HN 0.694 nan 8.280 nan 0.000 0.463 193 A N 2.007 124.877 122.820 0.083 0.000 2.422 193 A HA 0.593 4.911 4.320 -0.002 0.000 0.302 193 A C -1.532 176.033 177.584 -0.031 0.000 1.041 193 A CA -0.709 51.340 52.037 0.018 0.000 0.708 193 A CB 0.940 19.909 19.000 -0.052 0.000 1.257 193 A HN 0.847 nan 8.150 nan 0.000 0.414 194 c N 2.367 120.828 118.600 -0.232 0.000 2.264 194 c HA 0.688 5.257 4.570 -0.002 0.000 0.324 194 c C 0.045 173.932 174.090 -0.339 0.000 1.267 194 c CA -0.248 55.746 56.329 -0.558 0.000 1.618 194 c CB -0.510 41.600 42.510 -0.667 0.000 2.278 194 c HN 0.896 nan 8.230 nan 0.000 0.499 195 E N 4.496 124.511 120.200 -0.309 0.000 2.158 195 E HA 0.645 4.994 4.350 -0.002 0.000 0.271 195 E C -1.471 175.004 176.600 -0.207 0.000 0.911 195 E CA -0.439 55.837 56.400 -0.207 0.000 0.767 195 E CB 1.471 31.086 29.700 -0.143 0.000 1.120 195 E HN 0.581 nan 8.360 nan 0.000 0.405 196 V N 4.141 123.950 119.914 -0.176 0.000 2.444 196 V HA 0.336 4.455 4.120 -0.002 0.000 0.294 196 V C -0.396 175.624 176.094 -0.122 0.000 1.022 196 V CA -0.722 61.478 62.300 -0.167 0.000 0.850 196 V CB 1.770 33.479 31.823 -0.189 0.000 0.992 196 V HN 0.765 nan 8.190 nan 0.000 0.426 197 T N 3.893 118.383 114.554 -0.107 0.000 2.794 197 T HA 0.696 5.045 4.350 -0.002 0.000 0.280 197 T C -0.800 173.871 174.700 -0.048 0.000 0.987 197 T CA -0.455 61.601 62.100 -0.074 0.000 0.993 197 T CB 1.060 69.883 68.868 -0.074 0.000 0.939 197 T HN 0.890 nan 8.240 nan 0.000 0.449 198 H N 0.816 119.802 119.070 -0.140 0.000 3.085 198 H HA 0.230 4.785 4.556 -0.002 0.000 0.356 198 H C 0.992 176.272 175.328 -0.081 0.000 1.178 198 H CA -0.719 55.244 56.048 -0.141 0.000 1.214 198 H CB 1.513 31.148 29.762 -0.212 0.000 1.881 198 H HN 0.615 nan 8.280 nan 0.000 0.538 199 Q N 2.439 122.094 119.800 -0.242 0.000 2.297 199 Q HA -0.065 4.274 4.340 -0.002 0.000 0.208 199 Q C 1.560 177.616 176.000 0.094 0.000 0.981 199 Q CA 1.634 57.393 55.803 -0.074 0.000 0.876 199 Q CB -0.076 28.574 28.738 -0.146 0.000 0.921 199 Q HN 0.721 nan 8.270 nan 0.000 0.446 200 G N 1.079 110.073 108.800 0.324 0.000 2.498 200 G HA2 0.028 3.987 3.960 -0.002 0.000 0.219 200 G HA3 0.028 3.987 3.960 -0.002 0.000 0.219 200 G C 0.238 175.197 174.900 0.099 0.000 1.119 200 G CA 0.305 45.533 45.100 0.213 0.000 0.766 200 G HN 0.252 nan 8.290 nan 0.000 0.552 201 L N 0.439 121.711 121.223 0.081 0.000 2.333 201 L HA 0.333 4.672 4.340 -0.002 0.000 0.280 201 L C 1.333 178.208 176.870 0.009 0.000 1.004 201 L CA -0.551 54.304 54.840 0.024 0.000 0.820 201 L CB 2.190 44.247 42.059 -0.003 0.000 1.247 201 L HN 0.025 nan 8.230 nan 0.000 0.416 202 S N -0.321 115.380 115.700 0.001 0.000 2.507 202 S HA -0.020 4.448 4.470 -0.002 0.000 0.235 202 S C 0.776 175.366 174.600 -0.017 0.000 0.988 202 S CA 0.257 58.452 58.200 -0.007 0.000 0.944 202 S CB 0.002 63.198 63.200 -0.006 0.000 0.762 202 S HN 0.553 nan 8.310 nan 0.000 0.526 203 S N 2.144 117.831 115.700 -0.021 0.000 2.677 203 S HA 0.576 5.045 4.470 -0.002 0.000 0.283 203 S C -3.090 171.486 174.600 -0.040 0.000 1.159 203 S CA -1.510 56.673 58.200 -0.030 0.000 1.001 203 S CB 1.090 64.273 63.200 -0.028 0.000 1.032 203 S HN 0.029 nan 8.310 nan 0.000 0.487 204 P HA 0.137 nan 4.420 nan 0.000 0.268 204 P C -0.684 176.572 177.300 -0.073 0.000 1.204 204 P CA -0.357 62.705 63.100 -0.063 0.000 0.768 204 P CB 0.437 32.098 31.700 -0.066 0.000 0.842 205 V N 1.026 120.886 119.914 -0.090 0.000 2.472 205 V HA 0.662 4.780 4.120 -0.002 0.000 0.290 205 V C -0.296 175.726 176.094 -0.120 0.000 1.037 205 V CA -0.173 62.066 62.300 -0.101 0.000 0.908 205 V CB 1.579 33.336 31.823 -0.111 0.000 0.985 205 V HN 0.427 nan 8.190 nan 0.000 0.454 206 T N 5.202 119.691 114.554 -0.109 0.000 2.856 206 T HA 0.608 4.957 4.350 -0.002 0.000 0.283 206 T C -0.568 174.067 174.700 -0.109 0.000 1.008 206 T CA -0.734 61.297 62.100 -0.115 0.000 0.997 206 T CB 1.462 70.275 68.868 -0.093 0.000 0.992 206 T HN 0.774 nan 8.240 nan 0.000 0.454 207 K N 2.101 122.432 120.400 -0.116 0.000 2.371 207 K HA 0.766 5.084 4.320 -0.002 0.000 0.251 207 K C -0.670 175.910 176.600 -0.033 0.000 0.934 207 K CA -0.759 55.478 56.287 -0.083 0.000 0.798 207 K CB 2.230 34.662 32.500 -0.114 0.000 1.204 207 K HN 0.848 nan 8.250 nan 0.000 0.427 208 S N 0.860 116.572 115.700 0.019 0.000 2.570 208 S HA 0.791 5.260 4.470 -0.002 0.000 0.270 208 S C -0.868 173.824 174.600 0.155 0.000 1.149 208 S CA -1.005 57.216 58.200 0.034 0.000 0.837 208 S CB 1.076 64.258 63.200 -0.031 0.000 1.124 208 S HN 0.496 nan 8.310 nan 0.000 0.465 209 F N -0.500 119.538 119.950 0.146 0.000 2.603 209 F HA 0.819 5.345 4.527 -0.002 0.000 0.317 209 F C -0.981 174.930 175.800 0.185 0.000 1.066 209 F CA -1.099 56.987 58.000 0.142 0.000 0.941 209 F CB 0.959 40.045 39.000 0.145 0.000 1.291 209 F HN 0.452 nan 8.300 nan 0.000 0.472 210 N N 1.487 120.405 118.700 0.364 0.000 2.456 210 N HA 0.267 5.006 4.740 -0.002 0.000 0.288 210 N C -0.936 174.845 175.510 0.451 0.000 1.059 210 N CA -0.704 52.512 53.050 0.277 0.000 0.946 210 N CB 1.581 40.163 38.487 0.157 0.000 1.150 210 N HN 0.708 nan 8.380 nan 0.000 0.479 211 R N 1.208 121.942 120.500 0.391 0.000 2.421 211 R HA 0.295 4.634 4.340 -0.002 0.000 0.305 211 R C 0.852 177.267 176.300 0.192 0.000 1.039 211 R CA 1.020 57.324 56.100 0.340 0.000 1.003 211 R CB -0.336 30.032 30.300 0.114 0.000 0.959 211 R HN 0.807 nan 8.270 nan 0.000 0.427 212 G N 2.836 111.745 108.800 0.181 0.000 2.956 212 G HA2 -0.328 3.631 3.960 -0.002 0.000 0.210 212 G HA3 -0.328 3.631 3.960 -0.002 0.000 0.210 212 G C 0.208 175.167 174.900 0.099 0.000 1.316 212 G CA 0.011 45.179 45.100 0.113 0.000 0.819 212 G HN 0.939 nan 8.290 nan 0.000 0.544 213 A N 0.000 122.884 122.820 0.107 0.000 2.254 213 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 213 A CA 0.000 52.091 52.037 0.091 0.000 0.836 213 A CB 0.000 19.050 19.000 0.084 0.000 0.831 213 A HN 0.000 nan 8.150 nan 0.000 0.486