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 1e29_1_A DATA FIRST_RESID 1 DATA SEQUENCE VELTESTRTI PLDEAGGTTT LTARQFTNGQ KIFVDTCTQC HLQGKTKTNN DATA SEQUENCE NVSLGLADLA GAEPRRDNVL ALVEFLKNPK SYDGEDDYSE LHPNISRPDI DATA SEQUENCE YPEMRNYTED DIFDVAGYTL IAPKLDERWG GTIYF 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.065 176.094 -0.048 0.000 1.182 1 V CA 0.000 62.285 62.300 -0.025 0.000 1.235 1 V CB 0.000 31.807 31.823 -0.026 0.000 1.184 2 E N 5.562 125.731 120.200 -0.051 0.000 2.289 2 E HA 0.562 4.911 4.350 -0.001 0.000 0.278 2 E C -1.278 175.263 176.600 -0.098 0.000 1.032 2 E CA -0.267 56.094 56.400 -0.065 0.000 0.854 2 E CB 1.221 30.893 29.700 -0.046 0.000 1.046 2 E HN 0.601 nan 8.360 nan 0.000 0.409 3 L N 5.352 126.494 121.223 -0.135 0.000 2.305 3 L HA 0.350 4.689 4.340 -0.001 0.000 0.284 3 L C 0.268 177.056 176.870 -0.137 0.000 1.013 3 L CA -0.780 53.950 54.840 -0.182 0.000 0.819 3 L CB 1.497 43.359 42.059 -0.329 0.000 1.227 3 L HN 0.847 nan 8.230 nan 0.000 0.417 4 T N -1.284 113.201 114.554 -0.114 0.000 2.788 4 T HA 0.182 4.531 4.350 -0.001 0.000 0.280 4 T C 1.067 175.719 174.700 -0.081 0.000 0.984 4 T CA -0.718 61.332 62.100 -0.082 0.000 0.972 4 T CB 1.358 70.188 68.868 -0.065 0.000 1.039 4 T HN 0.539 nan 8.240 nan 0.000 0.530 5 E N 0.311 120.479 120.200 -0.054 0.000 2.110 5 E HA -0.162 4.187 4.350 -0.001 0.000 0.193 5 E C 2.330 178.904 176.600 -0.043 0.000 0.988 5 E CA 1.407 57.782 56.400 -0.041 0.000 0.804 5 E CB -0.377 29.309 29.700 -0.023 0.000 0.745 5 E HN 0.713 nan 8.360 nan 0.000 0.458 6 S N 0.625 116.298 115.700 -0.046 0.000 2.370 6 S HA -0.172 4.298 4.470 -0.001 0.000 0.226 6 S C 2.144 176.708 174.600 -0.061 0.000 1.033 6 S CA 1.948 60.120 58.200 -0.046 0.000 1.011 6 S CB -0.362 62.812 63.200 -0.043 0.000 0.852 6 S HN 0.180 nan 8.310 nan 0.000 0.457 7 T N 1.801 116.306 114.554 -0.082 0.000 2.788 7 T HA 0.000 4.349 4.350 -0.001 0.000 0.268 7 T C 1.720 176.352 174.700 -0.113 0.000 1.044 7 T CA 1.152 63.187 62.100 -0.110 0.000 1.139 7 T CB -0.272 68.510 68.868 -0.143 0.000 0.867 7 T HN 0.441 nan 8.240 nan 0.000 0.454 8 R N 1.043 121.484 120.500 -0.099 0.000 2.319 8 R HA 0.100 4.440 4.340 -0.001 0.000 0.204 8 R C 0.021 176.309 176.300 -0.020 0.000 0.954 8 R CA 0.274 56.339 56.100 -0.059 0.000 1.066 8 R CB 0.094 30.365 30.300 -0.048 0.000 0.991 8 R HN 0.167 nan 8.270 nan 0.000 0.486 9 T N 2.819 117.353 114.554 -0.033 0.000 2.758 9 T HA 0.420 4.770 4.350 -0.001 0.000 0.285 9 T C 0.007 174.685 174.700 -0.036 0.000 0.981 9 T CA -0.469 61.619 62.100 -0.020 0.000 0.965 9 T CB 1.133 69.990 68.868 -0.019 0.000 0.927 9 T HN 0.114 nan 8.240 nan 0.000 0.448 10 I N 0.734 121.284 120.570 -0.033 0.000 3.095 10 I HA 0.676 4.846 4.170 -0.001 0.000 0.310 10 I C -3.337 172.754 176.117 -0.043 0.000 1.196 10 I CA -3.419 57.849 61.300 -0.053 0.000 0.985 10 I CB 1.565 39.515 38.000 -0.083 0.000 1.250 10 I HN 0.212 nan 8.210 nan 0.000 0.446 11 P HA 0.130 nan 4.420 nan 0.000 0.267 11 P C 0.359 177.635 177.300 -0.039 0.000 1.205 11 P CA -0.044 63.034 63.100 -0.036 0.000 0.765 11 P CB 0.801 32.477 31.700 -0.040 0.000 0.828 12 L N 3.636 124.851 121.223 -0.013 0.000 2.145 12 L HA 0.132 4.471 4.340 -0.001 0.000 0.201 12 L C 0.756 177.627 176.870 0.001 0.000 1.075 12 L CA 1.915 56.757 54.840 0.004 0.000 0.773 12 L CB -0.272 41.817 42.059 0.051 0.000 0.936 12 L HN 0.413 nan 8.230 nan 0.000 0.451 13 D N -2.614 117.787 120.400 0.002 0.000 2.989 13 D HA 0.088 4.727 4.640 -0.001 0.000 0.284 13 D C 0.613 176.907 176.300 -0.009 0.000 1.212 13 D CA -0.300 53.700 54.000 -0.001 0.000 1.055 13 D CB 0.036 40.843 40.800 0.011 0.000 1.351 13 D HN 0.065 nan 8.370 nan 0.000 0.611 14 E N -0.804 119.391 120.200 -0.009 0.000 2.299 14 E HA 0.144 4.493 4.350 -0.001 0.000 0.193 14 E C 1.308 177.901 176.600 -0.011 0.000 0.998 14 E CA 0.699 57.091 56.400 -0.014 0.000 0.851 14 E CB 0.090 29.781 29.700 -0.016 0.000 0.795 14 E HN 0.472 nan 8.360 nan 0.000 0.492 15 A N 0.138 122.954 122.820 -0.006 0.000 2.275 15 A HA 0.357 4.676 4.320 -0.001 0.000 0.212 15 A C 1.534 179.115 177.584 -0.004 0.000 1.201 15 A CA 0.764 52.798 52.037 -0.005 0.000 0.843 15 A CB 0.152 19.151 19.000 -0.002 0.000 0.873 15 A HN 0.321 nan 8.150 nan 0.000 0.492 16 G N -1.936 106.861 108.800 -0.005 0.000 2.421 16 G HA2 0.035 3.994 3.960 -0.001 0.000 0.188 16 G HA3 0.035 3.994 3.960 -0.001 0.000 0.188 16 G C 0.698 175.597 174.900 -0.002 0.000 1.001 16 G CA -0.021 45.076 45.100 -0.005 0.000 0.693 16 G HN 1.245 nan 8.290 nan 0.000 0.479 17 G N 0.861 109.662 108.800 0.003 0.000 2.441 17 G HA2 0.584 4.543 3.960 -0.001 0.000 0.243 17 G HA3 0.584 4.543 3.960 -0.001 0.000 0.243 17 G C 0.411 175.316 174.900 0.009 0.000 1.281 17 G CA 1.273 46.378 45.100 0.009 0.000 0.854 17 G HN 1.304 nan 8.290 nan 0.000 0.560 18 T N -1.862 112.700 114.554 0.014 0.000 2.926 18 T HA 0.741 5.090 4.350 -0.001 0.000 0.289 18 T C -0.259 174.463 174.700 0.037 0.000 1.054 18 T CA -0.763 61.345 62.100 0.014 0.000 1.015 18 T CB 2.305 71.174 68.868 0.002 0.000 1.167 18 T HN 0.617 nan 8.240 nan 0.000 0.526 19 T N 0.365 114.947 114.554 0.047 0.000 2.893 19 T HA 0.611 4.960 4.350 -0.001 0.000 0.293 19 T C -1.108 173.639 174.700 0.077 0.000 1.027 19 T CA -0.450 61.707 62.100 0.096 0.000 0.988 19 T CB 1.530 70.517 68.868 0.199 0.000 1.043 19 T HN 0.803 nan 8.240 nan 0.000 0.461 20 T N 5.035 119.642 114.554 0.089 0.000 2.770 20 T HA 0.537 4.887 4.350 -0.001 0.000 0.283 20 T C -0.457 174.310 174.700 0.112 0.000 0.988 20 T CA -0.519 61.624 62.100 0.070 0.000 0.957 20 T CB 0.700 69.592 68.868 0.040 0.000 0.930 20 T HN 0.349 nan 8.240 nan 0.000 0.443 21 L N 3.827 125.125 121.223 0.125 0.000 2.397 21 L HA 0.373 4.712 4.340 -0.001 0.000 0.271 21 L C 1.494 178.434 176.870 0.117 0.000 1.148 21 L CA -0.053 54.887 54.840 0.168 0.000 0.825 21 L CB 0.651 42.832 42.059 0.203 0.000 1.117 21 L HN 0.791 nan 8.230 nan 0.000 0.456 22 T N -0.417 114.204 114.554 0.111 0.000 2.766 22 T HA 0.350 4.699 4.350 -0.001 0.000 0.295 22 T C 1.334 176.101 174.700 0.112 0.000 1.024 22 T CA -0.148 62.001 62.100 0.082 0.000 1.018 22 T CB 0.728 69.633 68.868 0.062 0.000 1.002 22 T HN 0.640 nan 8.240 nan 0.000 0.532 23 A N 0.887 123.755 122.820 0.079 0.000 1.908 23 A HA -0.127 4.192 4.320 -0.001 0.000 0.218 23 A C 2.502 180.176 177.584 0.149 0.000 1.181 23 A CA 1.957 54.054 52.037 0.100 0.000 0.627 23 A CB -0.954 18.075 19.000 0.049 0.000 0.818 23 A HN 0.962 nan 8.150 nan 0.000 0.445 24 R N -0.519 120.043 120.500 0.103 0.000 2.081 24 R HA -0.190 4.149 4.340 -0.001 0.000 0.235 24 R C 2.323 178.683 176.300 0.099 0.000 1.131 24 R CA 1.918 58.071 56.100 0.088 0.000 0.960 24 R CB -0.307 30.029 30.300 0.059 0.000 0.856 24 R HN 0.719 nan 8.270 nan 0.000 0.436 25 Q N -0.701 119.172 119.800 0.121 0.000 2.079 25 Q HA -0.170 4.170 4.340 -0.001 0.000 0.200 25 Q C 1.908 177.989 176.000 0.135 0.000 0.974 25 Q CA 1.671 57.551 55.803 0.129 0.000 0.840 25 Q CB -0.198 28.644 28.738 0.173 0.000 0.898 25 Q HN 0.322 nan 8.270 nan 0.000 0.430 26 F N 1.318 121.303 119.950 0.058 0.000 2.095 26 F HA -0.256 4.270 4.527 -0.001 0.000 0.298 26 F C 2.194 178.009 175.800 0.025 0.000 1.104 26 F CA 1.799 59.837 58.000 0.063 0.000 1.232 26 F CB -0.382 38.651 39.000 0.054 0.000 0.987 26 F HN -0.055 nan 8.300 nan 0.000 0.475 27 T N 0.206 114.830 114.554 0.117 0.000 2.684 27 T HA -0.259 4.091 4.350 -0.001 0.000 0.267 27 T C 1.676 176.300 174.700 -0.126 0.000 1.036 27 T CA 1.742 63.846 62.100 0.007 0.000 1.148 27 T CB -0.612 68.312 68.868 0.093 0.000 0.863 27 T HN 0.310 nan 8.240 nan 0.000 0.436 28 N N 0.914 119.572 118.700 -0.069 0.000 2.120 28 N HA -0.056 4.683 4.740 -0.001 0.000 0.188 28 N C 2.052 177.458 175.510 -0.173 0.000 1.024 28 N CA 1.759 54.760 53.050 -0.082 0.000 0.852 28 N CB -0.761 37.714 38.487 -0.020 0.000 1.003 28 N HN 0.373 nan 8.380 nan 0.000 0.424 29 G N -0.080 108.590 108.800 -0.216 0.000 2.418 29 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.217 29 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.217 29 G C 1.383 175.922 174.900 -0.602 0.000 1.158 29 G CA 0.810 45.745 45.100 -0.275 0.000 0.771 29 G HN 0.481 nan 8.290 nan 0.000 0.545 30 Q N 0.186 119.395 119.800 -0.984 0.000 2.050 30 Q HA -0.148 4.191 4.340 -0.001 0.000 0.202 30 Q C 2.475 178.154 176.000 -0.534 0.000 0.980 30 Q CA 1.811 56.831 55.803 -1.305 0.000 0.840 30 Q CB -0.211 27.916 28.738 -1.018 0.000 0.898 30 Q HN 0.532 nan 8.270 nan 0.000 0.424 31 K N 0.219 120.430 120.400 -0.315 0.000 2.026 31 K HA -0.160 4.159 4.320 -0.001 0.000 0.208 31 K C 2.029 178.573 176.600 -0.093 0.000 1.048 31 K CA 1.554 57.759 56.287 -0.137 0.000 0.929 31 K CB -0.181 32.271 32.500 -0.079 0.000 0.713 31 K HN 0.278 nan 8.250 nan 0.000 0.439 32 I N 0.379 120.866 120.570 -0.137 0.000 2.226 32 I HA -0.256 3.914 4.170 -0.001 0.000 0.245 32 I C 2.221 178.293 176.117 -0.075 0.000 1.100 32 I CA 1.039 62.257 61.300 -0.136 0.000 1.374 32 I CB -0.298 37.487 38.000 -0.359 0.000 1.057 32 I HN 0.169 nan 8.210 nan 0.000 0.413 33 F N 1.284 121.110 119.950 -0.207 0.000 2.095 33 F HA -0.240 4.286 4.527 -0.001 0.000 0.298 33 F C 2.408 178.204 175.800 -0.007 0.000 1.104 33 F CA 1.754 59.709 58.000 -0.075 0.000 1.232 33 F CB -0.347 38.596 39.000 -0.096 0.000 0.987 33 F HN -0.238 nan 8.300 nan 0.000 0.475 34 V N 0.112 120.102 119.914 0.127 0.000 2.343 34 V HA -0.307 3.812 4.120 -0.001 0.000 0.247 34 V C 2.125 178.230 176.094 0.018 0.000 1.051 34 V CA 2.270 64.630 62.300 0.100 0.000 1.036 34 V CB -0.699 31.170 31.823 0.077 0.000 0.654 34 V HN 0.359 nan 8.190 nan 0.000 0.451 35 D N -0.604 119.802 120.400 0.011 0.000 2.149 35 D HA -0.104 4.535 4.640 -0.001 0.000 0.201 35 D C 2.021 178.325 176.300 0.008 0.000 0.972 35 D CA 1.796 55.811 54.000 0.025 0.000 0.835 35 D CB 0.167 41.008 40.800 0.069 0.000 0.966 35 D HN 0.443 nan 8.370 nan 0.000 0.476 36 T N -1.848 112.692 114.554 -0.022 0.000 2.954 36 T HA 0.108 4.457 4.350 -0.001 0.000 0.252 36 T C 1.699 176.322 174.700 -0.129 0.000 0.983 36 T CA 0.067 62.158 62.100 -0.015 0.000 0.941 36 T CB 0.301 69.245 68.868 0.128 0.000 1.141 36 T HN 0.181 nan 8.240 nan 0.000 0.500 37 C N 1.048 120.159 119.300 -0.315 0.000 2.700 37 C HA 0.174 4.633 4.460 -0.001 0.000 0.297 37 C C 2.725 177.458 174.990 -0.428 0.000 1.293 37 C CA 0.010 58.737 59.018 -0.484 0.000 1.756 37 C CB -0.770 26.309 27.740 -1.102 0.000 2.210 37 C HN 0.429 nan 8.230 nan 0.000 0.553 38 T N 2.421 116.772 114.554 -0.338 0.000 3.007 38 T HA -0.147 4.202 4.350 -0.001 0.000 0.270 38 T C 1.867 176.524 174.700 -0.072 0.000 1.107 38 T CA 1.227 63.269 62.100 -0.096 0.000 1.118 38 T CB -0.316 68.574 68.868 0.037 0.000 0.889 38 T HN 0.751 nan 8.240 nan 0.000 0.506 39 Q N -0.218 119.519 119.800 -0.106 0.000 2.226 39 Q HA -0.056 4.284 4.340 -0.001 0.000 0.204 39 Q C 1.910 177.828 176.000 -0.136 0.000 0.975 39 Q CA 1.300 57.046 55.803 -0.095 0.000 0.866 39 Q CB -0.431 28.253 28.738 -0.090 0.000 0.915 39 Q HN 0.507 nan 8.270 nan 0.000 0.440 40 C N -0.802 118.363 119.300 -0.224 0.000 3.545 40 C HA 0.217 4.676 4.460 -0.001 0.000 0.368 40 C C 0.658 175.396 174.990 -0.421 0.000 1.400 40 C CA -0.444 58.362 59.018 -0.353 0.000 1.848 40 C CB 0.011 27.452 27.740 -0.499 0.000 2.576 40 C HN 0.503 nan 8.230 nan 0.000 0.683 41 H N 0.416 119.453 119.070 -0.055 0.000 2.587 41 H HA 0.275 4.830 4.556 -0.001 0.000 0.245 41 H C -0.183 175.177 175.328 0.054 0.000 1.238 41 H CA -0.400 55.640 56.048 -0.012 0.000 0.963 41 H CB 0.033 29.833 29.762 0.063 0.000 1.904 41 H HN 0.215 nan 8.280 nan 0.000 0.584 42 L N 1.791 123.080 121.223 0.109 0.000 2.578 42 L HA -0.085 4.255 4.340 -0.001 0.000 0.279 42 L C 1.352 178.252 176.870 0.050 0.000 1.227 42 L CA 1.182 56.101 54.840 0.131 0.000 0.900 42 L CB 0.318 42.423 42.059 0.077 0.000 1.144 42 L HN 0.606 nan 8.230 nan 0.000 0.496 43 Q N 3.684 123.532 119.800 0.079 0.000 2.481 43 Q HA -0.235 4.104 4.340 -0.001 0.000 0.258 43 Q C 0.900 176.530 176.000 -0.616 0.000 0.961 43 Q CA 0.928 56.689 55.803 -0.070 0.000 1.121 43 Q CB -1.525 27.211 28.738 -0.003 0.000 1.503 43 Q HN 1.449 nan 8.270 nan 0.000 0.544 44 G N -0.416 107.837 108.800 -0.911 0.000 2.155 44 G HA2 -0.347 3.612 3.960 -0.001 0.000 0.257 44 G HA3 -0.347 3.612 3.960 -0.001 0.000 0.257 44 G C 0.023 174.523 174.900 -0.667 0.000 0.983 44 G CA 0.757 44.966 45.100 -1.484 0.000 0.676 44 G HN 0.392 nan 8.290 nan 0.000 0.528 45 K N -0.132 120.090 120.400 -0.296 0.000 2.098 45 K HA 0.660 4.979 4.320 -0.001 0.000 0.244 45 K C -0.034 176.577 176.600 0.017 0.000 1.014 45 K CA -0.105 56.087 56.287 -0.159 0.000 0.917 45 K CB 0.958 33.377 32.500 -0.135 0.000 1.072 45 K HN 0.084 nan 8.250 nan 0.000 0.477 46 T N 0.905 115.445 114.554 -0.023 0.000 2.893 46 T HA 0.205 4.554 4.350 -0.001 0.000 0.293 46 T C 0.206 174.850 174.700 -0.094 0.000 1.027 46 T CA -0.844 61.264 62.100 0.013 0.000 0.988 46 T CB 1.425 70.331 68.868 0.062 0.000 1.043 46 T HN 0.691 nan 8.240 nan 0.000 0.461 47 K N -0.230 120.122 120.400 -0.081 0.000 2.402 47 K HA 0.115 4.435 4.320 -0.001 0.000 0.203 47 K C 1.046 177.600 176.600 -0.077 0.000 1.077 47 K CA -0.077 56.152 56.287 -0.097 0.000 1.051 47 K CB 0.320 32.803 32.500 -0.029 0.000 0.907 47 K HN 0.555 nan 8.250 nan 0.000 0.554 48 T N -1.953 112.568 114.554 -0.055 0.000 3.129 48 T HA 0.235 4.585 4.350 -0.001 0.000 0.267 48 T C -0.073 174.612 174.700 -0.024 0.000 1.018 48 T CA -0.538 61.544 62.100 -0.031 0.000 0.903 48 T CB -0.094 68.761 68.868 -0.020 0.000 1.067 48 T HN 0.072 nan 8.240 nan 0.000 0.549 49 N N 2.143 120.811 118.700 -0.052 0.000 2.591 49 N HA 0.295 5.035 4.740 -0.001 0.000 0.263 49 N C -1.965 173.475 175.510 -0.116 0.000 1.308 49 N CA -0.561 52.458 53.050 -0.052 0.000 0.837 49 N CB 1.983 40.457 38.487 -0.021 0.000 1.548 49 N HN 0.302 nan 8.380 nan 0.000 0.493 50 N N 1.037 119.677 118.700 -0.100 0.000 2.456 50 N HA 0.265 5.004 4.740 -0.001 0.000 0.288 50 N C -0.643 174.776 175.510 -0.152 0.000 1.059 50 N CA -0.030 52.961 53.050 -0.098 0.000 0.946 50 N CB 0.345 38.852 38.487 0.034 0.000 1.150 50 N HN 0.532 nan 8.380 nan 0.000 0.479 51 N N 0.061 118.674 118.700 -0.145 0.000 2.735 51 N HA -0.129 4.610 4.740 -0.001 0.000 0.248 51 N C -0.940 174.362 175.510 -0.346 0.000 1.083 51 N CA 0.576 53.519 53.050 -0.179 0.000 0.703 51 N CB -1.384 37.027 38.487 -0.127 0.000 1.005 51 N HN 0.507 nan 8.380 nan 0.000 0.550 52 V N -0.044 119.692 119.914 -0.296 0.000 2.727 52 V HA 0.130 4.249 4.120 -0.001 0.000 0.336 52 V C 0.849 176.869 176.094 -0.124 0.000 1.228 52 V CA 0.079 62.196 62.300 -0.305 0.000 1.270 52 V CB 0.708 32.357 31.823 -0.291 0.000 1.486 52 V HN 0.470 nan 8.190 nan 0.000 0.638 53 S N 0.507 116.135 115.700 -0.121 0.000 2.671 53 S HA 0.512 4.981 4.470 -0.001 0.000 0.272 53 S C 0.701 175.219 174.600 -0.136 0.000 1.174 53 S CA -0.536 57.594 58.200 -0.117 0.000 1.004 53 S CB 1.040 64.153 63.200 -0.146 0.000 1.077 53 S HN 0.289 nan 8.310 nan 0.000 0.553 54 L N 0.722 121.821 121.223 -0.206 0.000 2.629 54 L HA 0.303 4.642 4.340 -0.001 0.000 0.230 54 L C 1.420 178.332 176.870 0.070 0.000 1.151 54 L CA -0.260 54.517 54.840 -0.105 0.000 0.924 54 L CB -1.266 40.733 42.059 -0.101 0.000 1.137 54 L HN 0.840 nan 8.230 nan 0.000 0.457 55 G N -0.121 108.663 108.800 -0.027 0.000 2.594 55 G HA2 0.270 4.229 3.960 -0.001 0.000 0.243 55 G HA3 0.270 4.229 3.960 -0.001 0.000 0.243 55 G C 0.978 175.932 174.900 0.089 0.000 1.229 55 G CA -0.523 44.638 45.100 0.102 0.000 0.843 55 G HN 0.076 nan 8.290 nan 0.000 0.578 56 L N 1.359 122.637 121.223 0.092 0.000 2.046 56 L HA -0.175 4.165 4.340 -0.001 0.000 0.208 56 L C 3.257 180.143 176.870 0.027 0.000 1.077 56 L CA 1.594 56.457 54.840 0.039 0.000 0.747 56 L CB -0.470 41.599 42.059 0.017 0.000 0.896 56 L HN 0.645 nan 8.230 nan 0.000 0.432 57 A N -0.195 122.643 122.820 0.030 0.000 1.933 57 A HA -0.216 4.103 4.320 -0.001 0.000 0.218 57 A C 1.905 179.519 177.584 0.051 0.000 1.175 57 A CA 1.928 53.983 52.037 0.031 0.000 0.628 57 A CB -0.438 18.578 19.000 0.026 0.000 0.814 57 A HN 0.342 nan 8.150 nan 0.000 0.444 58 D N 0.108 120.536 120.400 0.047 0.000 2.097 58 D HA -0.085 4.554 4.640 -0.001 0.000 0.197 58 D C 1.972 178.364 176.300 0.152 0.000 0.984 58 D CA 0.974 55.021 54.000 0.078 0.000 0.826 58 D CB -0.390 40.405 40.800 -0.008 0.000 0.973 58 D HN 0.431 nan 8.370 nan 0.000 0.460 59 L N 0.701 121.962 121.223 0.062 0.000 2.042 59 L HA -0.170 4.170 4.340 -0.001 0.000 0.210 59 L C 2.450 179.316 176.870 -0.006 0.000 1.076 59 L CA 1.199 56.049 54.840 0.017 0.000 0.749 59 L CB -0.459 41.584 42.059 -0.027 0.000 0.893 59 L HN -0.015 nan 8.230 nan 0.000 0.432 60 A N 0.028 122.852 122.820 0.006 0.000 2.019 60 A HA -0.083 4.236 4.320 -0.001 0.000 0.219 60 A C 2.227 179.794 177.584 -0.027 0.000 1.164 60 A CA 1.582 53.610 52.037 -0.016 0.000 0.644 60 A CB -0.849 18.149 19.000 -0.002 0.000 0.805 60 A HN 0.462 nan 8.150 nan 0.000 0.449 61 G N -1.152 107.662 108.800 0.022 0.000 3.042 61 G HA2 0.419 4.379 3.960 -0.001 0.000 0.212 61 G HA3 0.419 4.379 3.960 -0.001 0.000 0.212 61 G C 0.675 175.372 174.900 -0.338 0.000 1.166 61 G CA 0.595 45.696 45.100 0.002 0.000 0.767 61 G HN 0.738 nan 8.290 nan 0.000 0.546 62 A N 0.193 122.715 122.820 -0.497 0.000 2.346 62 A HA 0.584 4.903 4.320 -0.001 0.000 0.252 62 A C -0.044 177.260 177.584 -0.466 0.000 1.089 62 A CA -0.137 51.368 52.037 -0.886 0.000 0.797 62 A CB 0.589 19.280 19.000 -0.514 0.000 1.047 62 A HN 0.178 nan 8.150 nan 0.000 0.494 63 E N 0.732 120.690 120.200 -0.404 0.000 2.145 63 E HA 0.537 4.887 4.350 -0.001 0.000 0.262 63 E C -2.557 173.961 176.600 -0.137 0.000 0.883 63 E CA -2.077 54.193 56.400 -0.216 0.000 0.748 63 E CB 0.980 30.572 29.700 -0.181 0.000 1.140 63 E HN 0.424 nan 8.360 nan 0.000 0.417 64 P HA 0.150 nan 4.420 nan 0.000 0.273 64 P C -0.641 176.592 177.300 -0.112 0.000 1.250 64 P CA -0.365 62.681 63.100 -0.089 0.000 0.793 64 P CB 0.323 31.992 31.700 -0.052 0.000 1.011 65 R N 0.462 120.903 120.500 -0.098 0.000 2.590 65 R HA 0.183 4.523 4.340 -0.001 0.000 0.274 65 R C 0.094 176.341 176.300 -0.088 0.000 1.061 65 R CA 0.065 56.103 56.100 -0.103 0.000 1.081 65 R CB 0.269 30.525 30.300 -0.074 0.000 0.984 65 R HN 0.381 nan 8.270 nan 0.000 0.448 66 R N 0.781 121.221 120.500 -0.100 0.000 2.509 66 R HA 0.019 4.358 4.340 -0.001 0.000 0.300 66 R C -0.317 175.932 176.300 -0.084 0.000 0.985 66 R CA 0.093 56.131 56.100 -0.104 0.000 1.092 66 R CB 0.383 30.577 30.300 -0.177 0.000 1.237 66 R HN 0.752 nan 8.270 nan 0.000 0.546 67 D N 0.875 121.236 120.400 -0.065 0.000 2.538 67 D HA -0.027 4.612 4.640 -0.001 0.000 0.234 67 D C -0.514 175.750 176.300 -0.060 0.000 1.191 67 D CA -0.188 53.778 54.000 -0.056 0.000 0.828 67 D CB -0.352 40.423 40.800 -0.041 0.000 0.981 67 D HN 0.229 nan 8.370 nan 0.000 0.490 68 N N -1.436 117.225 118.700 -0.064 0.000 2.396 68 N HA 0.091 4.830 4.740 -0.001 0.000 0.275 68 N C 0.395 175.855 175.510 -0.083 0.000 1.218 68 N CA -0.732 52.278 53.050 -0.066 0.000 0.812 68 N CB 1.883 40.343 38.487 -0.045 0.000 1.592 68 N HN -0.226 nan 8.380 nan 0.000 0.480 69 V N 1.180 121.023 119.914 -0.118 0.000 2.295 69 V HA -0.210 3.909 4.120 -0.001 0.000 0.246 69 V C 2.472 178.496 176.094 -0.115 0.000 1.049 69 V CA 1.488 63.669 62.300 -0.197 0.000 1.024 69 V CB -0.650 30.943 31.823 -0.384 0.000 0.648 69 V HN 0.574 nan 8.190 nan 0.000 0.447 70 L N 0.004 121.201 121.223 -0.043 0.000 2.141 70 L HA -0.128 4.211 4.340 -0.001 0.000 0.209 70 L C 2.677 179.558 176.870 0.019 0.000 1.094 70 L CA 1.368 56.218 54.840 0.017 0.000 0.763 70 L CB -0.757 41.328 42.059 0.043 0.000 0.908 70 L HN 0.367 nan 8.230 nan 0.000 0.437 71 A N 0.036 122.857 122.820 0.001 0.000 1.930 71 A HA -0.124 4.196 4.320 -0.001 0.000 0.217 71 A C 2.252 179.860 177.584 0.040 0.000 1.175 71 A CA 1.213 53.258 52.037 0.012 0.000 0.627 71 A CB -0.494 18.495 19.000 -0.018 0.000 0.815 71 A HN 0.349 nan 8.150 nan 0.000 0.443 72 L N -0.707 120.522 121.223 0.010 0.000 2.072 72 L HA -0.125 4.214 4.340 -0.001 0.000 0.205 72 L C 2.517 179.449 176.870 0.103 0.000 1.079 72 L CA 0.831 55.696 54.840 0.041 0.000 0.752 72 L CB -0.473 41.575 42.059 -0.020 0.000 0.906 72 L HN 0.236 nan 8.230 nan 0.000 0.436 73 V N 0.051 120.001 119.914 0.060 0.000 2.287 73 V HA -0.300 3.819 4.120 -0.001 0.000 0.248 73 V C 2.531 178.685 176.094 0.101 0.000 1.053 73 V CA 2.089 64.441 62.300 0.087 0.000 1.027 73 V CB -0.459 31.421 31.823 0.094 0.000 0.646 73 V HN 0.461 nan 8.190 nan 0.000 0.447 74 E N 0.197 120.453 120.200 0.093 0.000 2.077 74 E HA -0.258 4.091 4.350 -0.001 0.000 0.193 74 E C 1.906 178.561 176.600 0.091 0.000 0.989 74 E CA 1.649 58.097 56.400 0.080 0.000 0.800 74 E CB -0.519 29.220 29.700 0.065 0.000 0.746 74 E HN 0.542 nan 8.360 nan 0.000 0.452 75 F N 0.455 120.394 119.950 -0.019 0.000 2.134 75 F HA -0.056 4.471 4.527 -0.001 0.000 0.299 75 F C 1.710 177.496 175.800 -0.023 0.000 1.097 75 F CA 1.353 59.328 58.000 -0.041 0.000 1.264 75 F CB -0.039 38.919 39.000 -0.069 0.000 1.001 75 F HN 0.047 nan 8.300 nan 0.000 0.479 76 L N -0.255 121.039 121.223 0.117 0.000 2.478 76 L HA -0.074 4.266 4.340 -0.001 0.000 0.223 76 L C 2.063 178.944 176.870 0.017 0.000 1.140 76 L CA 0.653 55.534 54.840 0.067 0.000 0.842 76 L CB -0.432 41.723 42.059 0.160 0.000 0.953 76 L HN 0.098 nan 8.230 nan 0.000 0.452 77 K N 0.021 120.426 120.400 0.009 0.000 2.078 77 K HA 0.078 4.397 4.320 -0.001 0.000 0.203 77 K C 0.289 176.868 176.600 -0.035 0.000 1.043 77 K CA 0.668 56.961 56.287 0.010 0.000 0.960 77 K CB 0.280 32.799 32.500 0.032 0.000 0.761 77 K HN 0.177 nan 8.250 nan 0.000 0.448 78 N N 1.417 120.065 118.700 -0.087 0.000 2.752 78 N HA 0.218 4.958 4.740 -0.001 0.000 0.260 78 N C -2.890 172.483 175.510 -0.227 0.000 1.562 78 N CA -1.082 51.909 53.050 -0.099 0.000 0.788 78 N CB 1.484 39.946 38.487 -0.042 0.000 1.192 78 N HN 0.019 nan 8.380 nan 0.000 0.503 79 P HA 0.165 nan 4.420 nan 0.000 0.272 79 P C -0.146 176.949 177.300 -0.342 0.000 1.223 79 P CA 0.028 62.627 63.100 -0.835 0.000 0.784 79 P CB 1.320 32.453 31.700 -0.945 0.000 0.923 80 K N 0.249 120.478 120.400 -0.285 0.000 2.480 80 K HA 0.378 4.697 4.320 -0.001 0.000 0.258 80 K C 0.243 176.504 176.600 -0.565 0.000 0.990 80 K CA -0.683 55.420 56.287 -0.308 0.000 0.857 80 K CB 1.593 34.007 32.500 -0.143 0.000 1.384 80 K HN 0.556 nan 8.250 nan 0.000 0.446 81 S N -0.230 114.866 115.700 -1.006 0.000 2.598 81 S HA -0.019 4.450 4.470 -0.001 0.000 0.256 81 S C 1.203 175.735 174.600 -0.113 0.000 1.350 81 S CA -0.066 57.725 58.200 -0.681 0.000 0.984 81 S CB 0.092 63.020 63.200 -0.455 0.000 0.930 81 S HN 0.627 nan 8.310 nan 0.000 0.577 82 Y N 1.626 121.878 120.300 -0.080 0.000 2.293 82 Y HA -0.087 4.462 4.550 -0.001 0.000 0.291 82 Y C 1.907 177.782 175.900 -0.041 0.000 1.137 82 Y CA 2.139 60.218 58.100 -0.036 0.000 1.202 82 Y CB -0.533 37.925 38.460 -0.004 0.000 0.990 82 Y HN 0.866 nan 8.280 nan 0.000 0.537 83 D N -1.438 118.960 120.400 -0.003 0.000 2.363 83 D HA 0.064 4.704 4.640 -0.001 0.000 0.226 83 D C 1.816 178.062 176.300 -0.091 0.000 1.020 83 D CA 0.862 54.819 54.000 -0.071 0.000 0.892 83 D CB -0.696 40.110 40.800 0.011 0.000 0.900 83 D HN 0.406 nan 8.370 nan 0.000 0.531 84 G N 0.261 109.000 108.800 -0.101 0.000 2.162 84 G HA2 -0.342 3.617 3.960 -0.001 0.000 0.260 84 G HA3 -0.342 3.617 3.960 -0.001 0.000 0.260 84 G C 0.948 175.801 174.900 -0.078 0.000 0.976 84 G CA 0.454 45.499 45.100 -0.092 0.000 0.655 84 G HN 0.402 nan 8.290 nan 0.000 0.533 85 E N 0.140 120.297 120.200 -0.070 0.000 2.122 85 E HA 0.023 4.372 4.350 -0.001 0.000 0.190 85 E C 0.018 176.595 176.600 -0.038 0.000 0.977 85 E CA 0.781 57.157 56.400 -0.041 0.000 0.820 85 E CB 0.127 29.817 29.700 -0.016 0.000 0.770 85 E HN 0.567 nan 8.360 nan 0.000 0.462 86 D N 1.471 121.829 120.400 -0.071 0.000 2.217 86 D HA 0.112 4.751 4.640 -0.001 0.000 0.243 86 D C -0.535 175.715 176.300 -0.083 0.000 1.054 86 D CA -0.355 53.624 54.000 -0.035 0.000 0.838 86 D CB 1.424 42.240 40.800 0.026 0.000 1.162 86 D HN -0.159 nan 8.370 nan 0.000 0.472 87 D N 1.458 121.887 120.400 0.048 0.000 2.325 87 D HA -0.012 4.627 4.640 -0.001 0.000 0.251 87 D C -0.426 176.043 176.300 0.282 0.000 1.196 87 D CA -0.164 53.887 54.000 0.085 0.000 0.866 87 D CB 0.360 41.201 40.800 0.069 0.000 1.101 87 D HN 0.234 nan 8.370 nan 0.000 0.476 88 Y N 1.625 121.927 120.300 0.004 0.000 2.658 88 Y HA 0.061 4.610 4.550 -0.001 0.000 0.276 88 Y C 2.116 178.034 175.900 0.030 0.000 1.167 88 Y CA -0.417 57.699 58.100 0.027 0.000 1.230 88 Y CB -0.512 37.964 38.460 0.028 0.000 1.144 88 Y HN 0.404 nan 8.280 nan 0.000 0.529 89 S N -1.360 114.438 115.700 0.164 0.000 2.507 89 S HA -0.096 4.374 4.470 -0.001 0.000 0.235 89 S C 1.058 175.786 174.600 0.212 0.000 0.988 89 S CA 0.896 59.177 58.200 0.135 0.000 0.944 89 S CB -0.113 63.139 63.200 0.087 0.000 0.762 89 S HN 0.500 nan 8.310 nan 0.000 0.526 90 E N -0.004 120.303 120.200 0.178 0.000 2.548 90 E HA 0.372 4.721 4.350 -0.001 0.000 0.206 90 E C 0.845 177.542 176.600 0.162 0.000 1.005 90 E CA -0.067 56.427 56.400 0.155 0.000 0.951 90 E CB 0.335 30.071 29.700 0.060 0.000 1.035 90 E HN 0.481 nan 8.360 nan 0.000 0.470 91 L N -0.656 120.667 121.223 0.166 0.000 2.663 91 L HA 0.209 4.548 4.340 -0.001 0.000 0.218 91 L C 0.869 177.782 176.870 0.071 0.000 1.043 91 L CA 0.020 54.885 54.840 0.042 0.000 0.876 91 L CB 0.510 42.433 42.059 -0.227 0.000 1.263 91 L HN 0.189 nan 8.230 nan 0.000 0.486 92 H N 1.626 120.684 119.070 -0.019 0.000 2.457 92 H HA 0.328 4.883 4.556 -0.001 0.000 0.335 92 H C -2.541 172.490 175.328 -0.494 0.000 1.115 92 H CA -2.150 53.825 56.048 -0.122 0.000 1.219 92 H CB 2.171 31.934 29.762 0.002 0.000 1.471 92 H HN -0.204 nan 8.280 nan 0.000 0.491 93 P HA 0.005 nan 4.420 nan 0.000 0.265 93 P C -0.910 176.112 177.300 -0.463 0.000 1.187 93 P CA 0.462 62.786 63.100 -1.293 0.000 0.766 93 P CB 0.511 31.792 31.700 -0.699 0.000 0.820 94 N N 0.518 118.985 118.700 -0.389 0.000 2.961 94 N HA 0.225 4.964 4.740 -0.001 0.000 0.245 94 N C 0.046 175.594 175.510 0.064 0.000 1.404 94 N CA -0.917 52.100 53.050 -0.055 0.000 0.880 94 N CB 0.290 38.749 38.487 -0.047 0.000 1.461 94 N HN 0.219 nan 8.380 nan 0.000 0.510 95 I N -2.415 118.208 120.570 0.089 0.000 3.684 95 I HA 0.184 4.353 4.170 -0.001 0.000 0.304 95 I C 1.291 177.464 176.117 0.092 0.000 1.278 95 I CA 0.382 61.748 61.300 0.110 0.000 1.272 95 I CB -0.071 38.005 38.000 0.126 0.000 1.029 95 I HN 0.592 nan 8.210 nan 0.000 0.458 96 S N 1.039 116.789 115.700 0.083 0.000 2.461 96 S HA 0.118 4.587 4.470 -0.001 0.000 0.228 96 S C 1.316 175.967 174.600 0.085 0.000 1.005 96 S CA 0.100 58.343 58.200 0.072 0.000 0.942 96 S CB -0.034 63.199 63.200 0.055 0.000 0.776 96 S HN 0.422 nan 8.310 nan 0.000 0.514 97 R N 1.665 122.245 120.500 0.134 0.000 2.748 97 R HA 0.347 4.687 4.340 -0.001 0.000 0.283 97 R C -2.384 173.994 176.300 0.131 0.000 1.507 97 R CA -2.049 54.129 56.100 0.130 0.000 1.666 97 R CB 0.692 31.094 30.300 0.169 0.000 1.237 97 R HN 0.359 nan 8.270 nan 0.000 0.633 98 P HA -0.138 nan 4.420 nan 0.000 0.223 98 P C 0.554 177.854 177.300 -0.001 0.000 1.151 98 P CA 0.994 64.127 63.100 0.055 0.000 0.787 98 P CB 0.353 32.071 31.700 0.029 0.000 0.788 99 D N 1.302 121.688 120.400 -0.023 0.000 2.144 99 D HA -0.165 4.474 4.640 -0.001 0.000 0.199 99 D C 1.904 178.129 176.300 -0.125 0.000 0.984 99 D CA 1.198 55.163 54.000 -0.059 0.000 0.834 99 D CB -1.077 39.691 40.800 -0.052 0.000 0.955 99 D HN 0.352 nan 8.370 nan 0.000 0.465 100 I N -4.173 116.270 120.570 -0.212 0.000 3.854 100 I HA 0.165 4.334 4.170 -0.001 0.000 0.312 100 I C 0.110 175.845 176.117 -0.636 0.000 1.273 100 I CA -0.321 60.712 61.300 -0.445 0.000 1.298 100 I CB -0.053 37.638 38.000 -0.515 0.000 1.071 100 I HN -0.282 nan 8.210 nan 0.000 0.428 101 Y N 3.091 123.376 120.300 -0.024 0.000 2.638 101 Y HA 0.451 5.000 4.550 -0.001 0.000 0.367 101 Y C -1.798 174.077 175.900 -0.041 0.000 1.001 101 Y CA -2.855 55.228 58.100 -0.029 0.000 1.133 101 Y CB -0.011 38.441 38.460 -0.012 0.000 1.199 101 Y HN -0.019 nan 8.280 nan 0.000 0.642 102 P HA -0.212 nan 4.420 nan 0.000 0.220 102 P C 1.084 178.360 177.300 -0.041 0.000 1.148 102 P CA 1.509 64.601 63.100 -0.014 0.000 0.803 102 P CB 0.449 32.129 31.700 -0.034 0.000 0.782 103 E N -0.370 119.819 120.200 -0.018 0.000 2.333 103 E HA -0.127 4.222 4.350 -0.001 0.000 0.198 103 E C 1.474 177.965 176.600 -0.182 0.000 1.007 103 E CA 0.980 57.339 56.400 -0.069 0.000 0.845 103 E CB -0.799 28.901 29.700 -0.000 0.000 0.766 103 E HN 0.270 nan 8.360 nan 0.000 0.507 104 M N 0.978 120.522 119.600 -0.094 0.000 2.441 104 M HA 0.117 4.597 4.480 -0.001 0.000 0.244 104 M C 2.078 178.273 176.300 -0.174 0.000 1.122 104 M CA 0.471 55.712 55.300 -0.098 0.000 1.041 104 M CB -0.234 32.436 32.600 0.117 0.000 1.438 104 M HN 0.195 nan 8.290 nan 0.000 0.484 105 R N -0.079 120.327 120.500 -0.157 0.000 2.236 105 R HA -0.007 4.332 4.340 -0.001 0.000 0.208 105 R C 0.442 176.678 176.300 -0.107 0.000 1.036 105 R CA 1.184 57.235 56.100 -0.083 0.000 1.001 105 R CB -0.593 29.675 30.300 -0.054 0.000 0.896 105 R HN 0.354 nan 8.270 nan 0.000 0.464 106 N N -0.488 118.071 118.700 -0.235 0.000 2.270 106 N HA 0.062 4.802 4.740 -0.001 0.000 0.198 106 N C -1.041 174.425 175.510 -0.073 0.000 1.117 106 N CA -0.196 52.761 53.050 -0.156 0.000 0.845 106 N CB 0.341 38.727 38.487 -0.169 0.000 0.980 106 N HN 0.079 nan 8.380 nan 0.000 0.486 107 Y N 1.091 121.412 120.300 0.034 0.000 2.327 107 Y HA 0.214 4.764 4.550 -0.001 0.000 0.336 107 Y C 1.282 177.208 175.900 0.043 0.000 1.035 107 Y CA -1.682 56.441 58.100 0.039 0.000 1.165 107 Y CB 0.222 38.709 38.460 0.045 0.000 1.181 107 Y HN -0.071 nan 8.280 nan 0.000 0.494 108 T N -1.751 112.935 114.554 0.219 0.000 2.824 108 T HA 0.176 4.525 4.350 -0.001 0.000 0.277 108 T C 1.191 175.971 174.700 0.132 0.000 0.975 108 T CA -0.589 61.593 62.100 0.138 0.000 0.966 108 T CB 0.970 69.896 68.868 0.097 0.000 1.054 108 T HN 0.754 nan 8.240 nan 0.000 0.533 109 E N 0.050 120.312 120.200 0.103 0.000 2.130 109 E HA -0.215 4.135 4.350 -0.001 0.000 0.196 109 E C 1.401 178.077 176.600 0.126 0.000 0.998 109 E CA 1.561 58.026 56.400 0.108 0.000 0.806 109 E CB -0.081 29.669 29.700 0.084 0.000 0.738 109 E HN 0.625 nan 8.360 nan 0.000 0.459 110 D N 0.534 120.988 120.400 0.090 0.000 2.144 110 D HA -0.142 4.497 4.640 -0.001 0.000 0.200 110 D C 1.475 177.852 176.300 0.128 0.000 0.978 110 D CA 0.789 54.837 54.000 0.082 0.000 0.833 110 D CB -0.283 40.528 40.800 0.019 0.000 0.961 110 D HN 0.203 nan 8.370 nan 0.000 0.470 111 D N 0.552 121.011 120.400 0.098 0.000 2.123 111 D HA -0.121 4.518 4.640 -0.001 0.000 0.196 111 D C 2.136 178.445 176.300 0.016 0.000 0.992 111 D CA 0.480 54.505 54.000 0.041 0.000 0.833 111 D CB -0.008 40.816 40.800 0.041 0.000 0.954 111 D HN 0.187 nan 8.370 nan 0.000 0.455 112 I N 0.367 120.979 120.570 0.070 0.000 2.315 112 I HA -0.186 3.984 4.170 -0.001 0.000 0.248 112 I C 2.297 178.482 176.117 0.114 0.000 1.117 112 I CA 0.500 61.842 61.300 0.070 0.000 1.404 112 I CB -1.118 36.944 38.000 0.104 0.000 1.071 112 I HN -0.067 nan 8.210 nan 0.000 0.419 113 F N 2.618 122.582 119.950 0.022 0.000 2.091 113 F HA -0.284 4.242 4.527 -0.002 0.000 0.299 113 F C 2.196 178.010 175.800 0.023 0.000 1.103 113 F CA 1.959 59.975 58.000 0.027 0.000 1.228 113 F CB -0.214 38.801 39.000 0.025 0.000 0.984 113 F HN 0.114 nan 8.300 nan 0.000 0.477 114 D N 0.030 120.585 120.400 0.259 0.000 2.117 114 D HA -0.166 4.474 4.640 -0.001 0.000 0.197 114 D C 2.514 178.832 176.300 0.030 0.000 0.987 114 D CA 1.978 56.063 54.000 0.143 0.000 0.829 114 D CB -0.885 39.974 40.800 0.098 0.000 0.961 114 D HN 0.395 nan 8.370 nan 0.000 0.460 115 V N -0.646 119.272 119.914 0.008 0.000 2.548 115 V HA -0.019 4.100 4.120 -0.001 0.000 0.249 115 V C 2.226 178.373 176.094 0.088 0.000 1.055 115 V CA 1.611 63.946 62.300 0.057 0.000 1.065 115 V CB -0.830 31.033 31.823 0.066 0.000 0.681 115 V HN 0.108 nan 8.190 nan 0.000 0.462 116 A N 1.432 124.250 122.820 -0.003 0.000 1.877 116 A HA 0.039 4.358 4.320 -0.001 0.000 0.216 116 A C 2.421 179.921 177.584 -0.139 0.000 1.186 116 A CA 2.086 54.082 52.037 -0.067 0.000 0.620 116 A CB -1.591 17.321 19.000 -0.146 0.000 0.822 116 A HN 0.732 nan 8.150 nan 0.000 0.443 117 G N -1.579 107.096 108.800 -0.208 0.000 2.421 117 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.216 117 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.216 117 G C 1.543 176.396 174.900 -0.078 0.000 1.171 117 G CA 1.308 46.306 45.100 -0.169 0.000 0.775 117 G HN 0.610 nan 8.290 nan 0.000 0.543 118 Y N 2.011 122.211 120.300 -0.165 0.000 2.114 118 Y HA -0.220 4.329 4.550 -0.002 0.000 0.282 118 Y C 3.015 178.720 175.900 -0.325 0.000 1.165 118 Y CA 2.439 60.375 58.100 -0.273 0.000 1.148 118 Y CB -0.667 37.554 38.460 -0.399 0.000 0.972 118 Y HN 0.190 nan 8.280 nan 0.000 0.504 119 T N 1.215 115.574 114.554 -0.324 0.000 2.759 119 T HA -0.180 4.169 4.350 -0.001 0.000 0.269 119 T C 1.879 176.314 174.700 -0.442 0.000 1.042 119 T CA 1.855 63.731 62.100 -0.372 0.000 1.140 119 T CB -0.418 68.464 68.868 0.023 0.000 0.864 119 T HN 0.356 nan 8.240 nan 0.000 0.455 120 L N -0.305 120.732 121.223 -0.309 0.000 2.418 120 L HA 0.218 4.557 4.340 -0.001 0.000 0.218 120 L C 2.105 178.789 176.870 -0.311 0.000 1.125 120 L CA 0.506 55.192 54.840 -0.256 0.000 0.835 120 L CB -0.311 41.648 42.059 -0.165 0.000 0.953 120 L HN 0.266 nan 8.230 nan 0.000 0.454 121 I N -0.153 120.207 120.570 -0.350 0.000 2.480 121 I HA -0.130 4.039 4.170 -0.001 0.000 0.251 121 I C 2.805 178.639 176.117 -0.472 0.000 1.124 121 I CA 0.768 61.895 61.300 -0.289 0.000 1.444 121 I CB -0.357 37.601 38.000 -0.070 0.000 1.098 121 I HN 0.135 nan 8.210 nan 0.000 0.428 122 A N 2.229 124.520 122.820 -0.882 0.000 1.903 122 A HA -0.184 4.135 4.320 -0.001 0.000 0.219 122 A C 0.045 177.049 177.584 -0.966 0.000 1.191 122 A CA 2.187 53.489 52.037 -1.224 0.000 0.638 122 A CB -2.163 15.342 19.000 -2.492 0.000 0.823 122 A HN 0.290 nan 8.150 nan 0.000 0.451 123 P HA -0.154 nan 4.420 nan 0.000 0.220 123 P C 0.862 178.039 177.300 -0.205 0.000 1.148 123 P CA 1.409 64.283 63.100 -0.377 0.000 0.803 123 P CB -0.175 31.419 31.700 -0.177 0.000 0.782 124 K N -0.433 119.826 120.400 -0.234 0.000 2.211 124 K HA -0.011 4.309 4.320 -0.001 0.000 0.203 124 K C 2.067 178.587 176.600 -0.133 0.000 1.050 124 K CA 0.915 57.110 56.287 -0.154 0.000 0.945 124 K CB -0.342 32.063 32.500 -0.159 0.000 0.732 124 K HN 0.245 nan 8.250 nan 0.000 0.451 125 L N -0.047 121.075 121.223 -0.168 0.000 2.416 125 L HA 0.068 4.408 4.340 -0.001 0.000 0.216 125 L C 0.241 177.077 176.870 -0.057 0.000 1.098 125 L CA 0.254 55.023 54.840 -0.118 0.000 0.840 125 L CB 0.227 42.206 42.059 -0.134 0.000 0.981 125 L HN 0.070 nan 8.230 nan 0.000 0.462 126 D N -0.289 120.089 120.400 -0.037 0.000 2.613 126 D HA 0.035 4.675 4.640 -0.001 0.000 0.230 126 D C 0.689 177.036 176.300 0.079 0.000 1.365 126 D CA -0.270 53.756 54.000 0.042 0.000 0.976 126 D CB 1.348 42.208 40.800 0.099 0.000 1.415 126 D HN 0.249 nan 8.370 nan 0.000 0.589 127 E N 2.670 122.904 120.200 0.056 0.000 2.267 127 E HA -0.178 4.172 4.350 -0.001 0.000 0.197 127 E C 0.801 177.450 176.600 0.080 0.000 0.998 127 E CA 0.865 57.299 56.400 0.057 0.000 0.830 127 E CB 0.162 29.882 29.700 0.032 0.000 0.751 127 E HN 0.308 nan 8.360 nan 0.000 0.491 128 R N -0.148 120.410 120.500 0.097 0.000 2.317 128 R HA 0.065 4.404 4.340 -0.001 0.000 0.208 128 R C 0.428 176.797 176.300 0.116 0.000 0.914 128 R CA -0.197 55.954 56.100 0.084 0.000 1.060 128 R CB -0.014 30.329 30.300 0.072 0.000 1.015 128 R HN 0.317 nan 8.270 nan 0.000 0.498 129 W N 2.489 123.772 121.300 -0.028 0.000 2.223 129 W HA 0.143 4.803 4.660 -0.000 0.000 0.334 129 W C 0.260 176.756 176.519 -0.039 0.000 1.334 129 W CA 1.868 59.187 57.345 -0.045 0.000 1.246 129 W CB 0.408 29.814 29.460 -0.091 0.000 1.184 129 W HN 0.387 nan 8.180 nan 0.000 0.563 130 G N 2.625 111.052 108.800 -0.623 0.000 2.795 130 G HA2 0.397 4.356 3.960 -0.001 0.000 0.664 130 G HA3 0.397 4.356 3.960 -0.001 0.000 0.664 130 G C -0.209 174.565 174.900 -0.208 0.000 1.381 130 G CA -0.148 44.688 45.100 -0.440 0.000 0.853 130 G HN 2.052 nan 8.290 nan 0.000 0.545 131 G N -2.189 106.515 108.800 -0.159 0.000 2.515 131 G HA2 0.525 4.484 3.960 -0.001 0.000 0.686 131 G HA3 0.525 4.484 3.960 -0.001 0.000 0.686 131 G C -0.407 174.405 174.900 -0.147 0.000 1.274 131 G CA 0.417 45.450 45.100 -0.111 0.000 0.874 131 G HN 1.941 nan 8.290 nan 0.000 0.631 132 T N 0.991 115.452 114.554 -0.155 0.000 2.829 132 T HA 0.605 4.954 4.350 -0.001 0.000 0.282 132 T C 0.820 175.270 174.700 -0.417 0.000 0.990 132 T CA -0.187 61.722 62.100 -0.319 0.000 1.028 132 T CB 0.998 69.610 68.868 -0.426 0.000 0.951 132 T HN 0.551 nan 8.240 nan 0.000 0.460 133 I N 3.530 123.841 120.570 -0.432 0.000 2.342 133 I HA 0.312 4.481 4.170 -0.001 0.000 0.291 133 I C -0.793 174.963 176.117 -0.602 0.000 1.010 133 I CA -0.558 60.492 61.300 -0.417 0.000 1.308 133 I CB 0.470 38.337 38.000 -0.222 0.000 1.400 133 I HN 0.551 nan 8.210 nan 0.000 0.488 134 Y N 5.842 125.902 120.300 -0.400 0.000 2.393 134 Y HA 0.596 5.145 4.550 -0.001 0.000 0.341 134 Y C -0.359 175.166 175.900 -0.624 0.000 0.988 134 Y CA -0.549 57.350 58.100 -0.334 0.000 1.078 134 Y CB 1.547 39.885 38.460 -0.203 0.000 1.203 134 Y HN 0.312 nan 8.280 nan 0.000 0.453 135 F N 0.000 120.044 119.950 0.156 0.000 2.286 135 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 135 F CA 0.000 58.052 58.000 0.087 0.000 1.383 135 F CB 0.000 39.026 39.000 0.043 0.000 1.145 135 F HN 0.000 nan 8.300 nan 0.000 0.574