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 2wzm_1_B DATA FIRST_RESID 10 DATA SEQUENCE AIPTVTLNDD NTLPVVGIGV GELSDSEAER SVSAALEAGY RLIDTAAAYG DATA SEQUENCE NEAAVGRAIA ASGIPRDEIY VTTKLATPDQ GFTSSQAAAR ASLERLGLDY DATA SEQUENCE VDLYLIHWPG GDTSKYVDSW GGLMKVKEDG IARSIGVCNF GAEDLETIVS DATA SEQUENCE LTYFTPAVNQ IELHPLLNQA ALREVNAGYN IVTEAYGPLG VGRLLDHPAV DATA SEQUENCE TAIAEAHGRT AAQVLLRWSI QLGNVVISRS ANPERIASNL DVFGFELTAD DATA SEQUENCE EMETLNGLDD GTRFRPDPAT YTGS 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 10 A HA 0.000 nan 4.320 nan 0.000 0.244 10 A C 0.000 177.419 177.584 -0.275 0.000 1.274 10 A CA 0.000 51.951 52.037 -0.143 0.000 0.836 10 A CB 0.000 18.934 19.000 -0.110 0.000 0.831 11 I N 0.937 121.322 120.570 -0.307 0.000 2.395 11 I HA 0.598 4.758 4.170 -0.017 0.000 0.289 11 I C -2.319 173.561 176.117 -0.394 0.000 1.023 11 I CA -1.789 59.197 61.300 -0.524 0.000 1.350 11 I CB 1.233 38.979 38.000 -0.423 0.000 1.409 11 I HN 0.002 nan 8.210 nan 0.000 0.507 12 P HA 0.149 nan 4.420 nan 0.000 0.269 12 P C -0.668 176.529 177.300 -0.172 0.000 1.217 12 P CA -0.077 62.872 63.100 -0.252 0.000 0.783 12 P CB 0.481 32.063 31.700 -0.197 0.000 0.898 13 T N -2.673 111.806 114.554 -0.126 0.000 2.926 13 T HA 0.697 5.037 4.350 -0.017 0.000 0.289 13 T C -0.239 174.408 174.700 -0.087 0.000 1.054 13 T CA -0.824 61.205 62.100 -0.119 0.000 1.015 13 T CB 1.229 70.020 68.868 -0.128 0.000 1.167 13 T HN 0.330 nan 8.240 nan 0.000 0.526 14 V N -1.527 118.334 119.914 -0.087 0.000 2.769 14 V HA 0.824 4.934 4.120 -0.017 0.000 0.312 14 V C -0.355 175.703 176.094 -0.060 0.000 1.061 14 V CA -0.776 61.486 62.300 -0.063 0.000 0.931 14 V CB 1.540 33.331 31.823 -0.053 0.000 1.010 14 V HN 1.063 nan 8.190 nan 0.000 0.433 15 T N 5.332 119.860 114.554 -0.042 0.000 2.799 15 T HA 0.656 4.996 4.350 -0.017 0.000 0.286 15 T C -0.023 174.664 174.700 -0.021 0.000 0.973 15 T CA -0.257 61.825 62.100 -0.031 0.000 1.035 15 T CB 0.989 69.842 68.868 -0.024 0.000 0.932 15 T HN 0.628 nan 8.240 nan 0.000 0.469 16 L N 2.919 124.135 121.223 -0.012 0.000 2.431 16 L HA 0.362 4.692 4.340 -0.017 0.000 0.260 16 L C 1.697 178.567 176.870 -0.000 0.000 1.098 16 L CA -1.030 53.810 54.840 0.000 0.000 0.800 16 L CB 0.442 42.511 42.059 0.016 0.000 1.210 16 L HN 0.650 nan 8.230 nan 0.000 0.465 17 N N -0.148 118.553 118.700 0.002 0.000 2.571 17 N HA -0.156 4.574 4.740 -0.017 0.000 0.189 17 N C 0.411 175.903 175.510 -0.030 0.000 1.154 17 N CA 0.639 53.681 53.050 -0.014 0.000 0.907 17 N CB -0.455 38.024 38.487 -0.014 0.000 0.977 17 N HN 0.657 nan 8.380 nan 0.000 0.449 18 D N -1.398 118.996 120.400 -0.011 0.000 2.440 18 D HA 0.086 4.715 4.640 -0.017 0.000 0.216 18 D C -0.334 175.969 176.300 0.004 0.000 1.150 18 D CA -0.336 53.658 54.000 -0.010 0.000 0.832 18 D CB -0.043 40.773 40.800 0.026 0.000 0.992 18 D HN -0.014 nan 8.370 nan 0.000 0.502 19 D N -0.965 119.436 120.400 0.001 0.000 2.911 19 D HA -0.149 4.480 4.640 -0.017 0.000 0.199 19 D C -0.323 175.985 176.300 0.013 0.000 1.041 19 D CA 0.596 54.597 54.000 0.003 0.000 1.013 19 D CB -1.386 39.414 40.800 0.000 0.000 1.093 19 D HN 0.338 nan 8.370 nan 0.000 0.431 20 N N 0.759 119.473 118.700 0.025 0.000 2.445 20 N HA 0.389 5.119 4.740 -0.017 0.000 0.264 20 N C 0.522 176.041 175.510 0.015 0.000 1.227 20 N CA 0.482 53.556 53.050 0.039 0.000 0.963 20 N CB 0.997 39.525 38.487 0.068 0.000 1.188 20 N HN 0.311 nan 8.380 nan 0.000 0.491 21 T N -1.988 112.570 114.554 0.007 0.000 2.908 21 T HA 0.764 5.103 4.350 -0.017 0.000 0.290 21 T C -0.450 174.135 174.700 -0.192 0.000 1.034 21 T CA -0.811 61.249 62.100 -0.066 0.000 1.010 21 T CB 0.906 69.736 68.868 -0.062 0.000 1.068 21 T HN 0.239 nan 8.240 nan 0.000 0.481 22 L N 1.765 122.844 121.223 -0.240 0.000 2.409 22 L HA 0.556 4.886 4.340 -0.017 0.000 0.262 22 L C -2.615 174.060 176.870 -0.324 0.000 0.992 22 L CA -2.808 51.803 54.840 -0.382 0.000 0.817 22 L CB 2.855 44.798 42.059 -0.194 0.000 1.350 22 L HN 0.470 nan 8.230 nan 0.000 0.411 23 P HA -0.045 nan 4.420 nan 0.000 0.267 23 P C 0.705 177.945 177.300 -0.101 0.000 1.200 23 P CA -0.262 62.718 63.100 -0.199 0.000 0.772 23 P CB 0.623 32.239 31.700 -0.139 0.000 0.855 24 V N 1.000 120.881 119.914 -0.055 0.000 3.380 24 V HA 0.039 4.149 4.120 -0.017 0.000 0.268 24 V C 0.558 176.689 176.094 0.062 0.000 1.168 24 V CA 0.764 63.070 62.300 0.011 0.000 1.156 24 V CB -0.917 30.936 31.823 0.050 0.000 0.785 24 V HN 0.328 nan 8.190 nan 0.000 0.487 25 V N -2.155 117.798 119.914 0.065 0.000 2.789 25 V HA 1.047 5.157 4.120 -0.017 0.000 0.311 25 V C -0.058 176.086 176.094 0.083 0.000 1.073 25 V CA 0.120 62.466 62.300 0.076 0.000 0.921 25 V CB 1.002 32.873 31.823 0.081 0.000 1.009 25 V HN 0.467 nan 8.190 nan 0.000 0.426 26 G N 2.231 111.131 108.800 0.167 0.000 2.725 26 G HA2 0.742 4.692 3.960 -0.017 0.000 0.288 26 G HA3 0.742 4.692 3.960 -0.017 0.000 0.288 26 G C -1.766 173.357 174.900 0.371 0.000 1.399 26 G CA -0.874 44.393 45.100 0.280 0.000 0.859 26 G HN 1.126 nan 8.290 nan 0.000 0.479 27 I N 0.467 121.216 120.570 0.299 0.000 2.412 27 I HA 0.722 4.882 4.170 -0.017 0.000 0.296 27 I C 0.452 176.600 176.117 0.052 0.000 0.987 27 I CA -0.589 60.757 61.300 0.078 0.000 1.180 27 I CB 1.578 39.404 38.000 -0.289 0.000 1.340 27 I HN 0.596 nan 8.210 nan 0.000 0.455 28 G N 5.136 113.959 108.800 0.037 0.000 2.416 28 G HA2 0.467 4.417 3.960 -0.017 0.000 0.329 28 G HA3 0.467 4.417 3.960 -0.017 0.000 0.329 28 G C 0.324 175.206 174.900 -0.030 0.000 1.173 28 G CA -0.302 44.814 45.100 0.027 0.000 0.929 28 G HN 0.724 nan 8.290 nan 0.000 0.475 29 V N 0.319 120.209 119.914 -0.040 0.000 3.644 29 V HA 0.484 4.594 4.120 -0.017 0.000 0.267 29 V C 1.687 177.630 176.094 -0.251 0.000 1.277 29 V CA 1.063 63.307 62.300 -0.093 0.000 1.096 29 V CB -1.004 30.801 31.823 -0.030 0.000 0.828 29 V HN 1.752 nan 8.190 nan 0.000 0.446 30 G N 1.760 110.242 108.800 -0.530 0.000 2.602 30 G HA2 -0.360 3.590 3.960 -0.017 0.000 0.306 30 G HA3 -0.360 3.590 3.960 -0.017 0.000 0.306 30 G C 0.277 174.618 174.900 -0.931 0.000 1.301 30 G CA 0.779 45.238 45.100 -1.070 0.000 0.974 30 G HN 0.639 nan 8.290 nan 0.000 0.547 31 E N 0.533 120.445 120.200 -0.479 0.000 2.311 31 E HA 0.317 4.657 4.350 -0.017 0.000 0.198 31 E C 0.721 177.272 176.600 -0.082 0.000 1.115 31 E CA -0.397 55.900 56.400 -0.172 0.000 1.140 31 E CB -0.121 29.549 29.700 -0.049 0.000 1.204 31 E HN 0.354 nan 8.360 nan 0.000 0.446 32 L N 1.848 123.010 121.223 -0.100 0.000 2.506 32 L HA -0.029 4.301 4.340 -0.017 0.000 0.281 32 L C 1.135 177.998 176.870 -0.011 0.000 1.228 32 L CA -0.085 54.725 54.840 -0.049 0.000 0.850 32 L CB 0.259 42.286 42.059 -0.053 0.000 1.110 32 L HN 0.202 nan 8.230 nan 0.000 0.496 33 S N 0.722 116.420 115.700 -0.004 0.000 2.580 33 S HA -0.011 4.449 4.470 -0.017 0.000 0.266 33 S C 0.713 175.320 174.600 0.012 0.000 1.354 33 S CA -0.637 57.569 58.200 0.010 0.000 1.008 33 S CB 0.821 64.024 63.200 0.006 0.000 0.898 33 S HN 0.613 nan 8.310 nan 0.000 0.555 34 D N 1.435 121.846 120.400 0.018 0.000 2.127 34 D HA -0.153 4.477 4.640 -0.017 0.000 0.190 34 D C 2.237 178.542 176.300 0.008 0.000 1.000 34 D CA 2.038 56.048 54.000 0.017 0.000 0.839 34 D CB -0.956 39.855 40.800 0.018 0.000 0.955 34 D HN 0.661 nan 8.370 nan 0.000 0.446 35 S N 0.250 115.953 115.700 0.004 0.000 2.365 35 S HA -0.230 4.230 4.470 -0.017 0.000 0.225 35 S C 1.821 176.418 174.600 -0.005 0.000 1.039 35 S CA 1.642 59.842 58.200 -0.000 0.000 1.033 35 S CB -0.193 63.006 63.200 -0.000 0.000 0.887 35 S HN 0.264 nan 8.310 nan 0.000 0.447 36 E N 0.664 120.860 120.200 -0.008 0.000 2.106 36 E HA -0.004 4.336 4.350 -0.017 0.000 0.192 36 E C 2.473 179.060 176.600 -0.021 0.000 0.984 36 E CA 0.975 57.365 56.400 -0.015 0.000 0.806 36 E CB -0.355 29.334 29.700 -0.018 0.000 0.750 36 E HN 0.697 nan 8.360 nan 0.000 0.458 37 A N 1.477 124.289 122.820 -0.015 0.000 1.898 37 A HA -0.210 4.100 4.320 -0.017 0.000 0.216 37 A C 2.140 179.714 177.584 -0.015 0.000 1.181 37 A CA 1.208 53.236 52.037 -0.015 0.000 0.620 37 A CB -0.337 18.666 19.000 0.004 0.000 0.819 37 A HN 0.124 nan 8.150 nan 0.000 0.442 38 E N 0.249 120.444 120.200 -0.009 0.000 2.058 38 E HA -0.247 4.092 4.350 -0.017 0.000 0.194 38 E C 2.256 178.846 176.600 -0.017 0.000 0.997 38 E CA 1.494 57.888 56.400 -0.010 0.000 0.801 38 E CB -0.280 29.417 29.700 -0.005 0.000 0.746 38 E HN 0.624 nan 8.360 nan 0.000 0.450 39 R N 0.083 120.572 120.500 -0.018 0.000 2.083 39 R HA -0.100 4.230 4.340 -0.017 0.000 0.237 39 R C 2.472 178.751 176.300 -0.035 0.000 1.137 39 R CA 1.998 58.084 56.100 -0.022 0.000 0.951 39 R CB -0.171 30.117 30.300 -0.018 0.000 0.851 39 R HN 0.031 nan 8.270 nan 0.000 0.434 40 S N -0.073 115.598 115.700 -0.047 0.000 2.383 40 S HA -0.076 4.384 4.470 -0.017 0.000 0.227 40 S C 1.947 176.486 174.600 -0.102 0.000 1.026 40 S CA 1.190 59.344 58.200 -0.077 0.000 0.981 40 S CB -0.046 63.104 63.200 -0.083 0.000 0.818 40 S HN 0.157 nan 8.310 nan 0.000 0.472 41 V N 1.831 121.699 119.914 -0.075 0.000 2.358 41 V HA -0.143 3.967 4.120 -0.017 0.000 0.246 41 V C 2.455 178.518 176.094 -0.052 0.000 1.047 41 V CA 1.794 64.052 62.300 -0.071 0.000 1.035 41 V CB -0.904 30.897 31.823 -0.038 0.000 0.658 41 V HN 0.424 nan 8.190 nan 0.000 0.452 42 S N 0.345 116.024 115.700 -0.034 0.000 2.359 42 S HA -0.208 4.252 4.470 -0.017 0.000 0.224 42 S C 2.246 176.836 174.600 -0.017 0.000 1.035 42 S CA 1.526 59.715 58.200 -0.018 0.000 1.018 42 S CB -0.564 62.629 63.200 -0.012 0.000 0.876 42 S HN 0.655 nan 8.310 nan 0.000 0.448 43 A N 1.682 124.483 122.820 -0.031 0.000 1.883 43 A HA 0.031 4.341 4.320 -0.017 0.000 0.217 43 A C 2.381 179.950 177.584 -0.027 0.000 1.186 43 A CA 1.873 53.896 52.037 -0.024 0.000 0.624 43 A CB -1.208 17.772 19.000 -0.033 0.000 0.822 43 A HN 0.529 nan 8.150 nan 0.000 0.444 44 A N -0.320 122.431 122.820 -0.115 0.000 1.883 44 A HA -0.083 4.227 4.320 -0.017 0.000 0.217 44 A C 2.204 179.834 177.584 0.076 0.000 1.186 44 A CA 1.601 53.521 52.037 -0.196 0.000 0.624 44 A CB -0.660 17.987 19.000 -0.589 0.000 0.822 44 A HN 0.481 nan 8.150 nan 0.000 0.444 45 L N -0.722 120.529 121.223 0.046 0.000 2.046 45 L HA -0.214 4.116 4.340 -0.017 0.000 0.208 45 L C 2.668 179.591 176.870 0.089 0.000 1.077 45 L CA 1.656 56.548 54.840 0.086 0.000 0.747 45 L CB -0.627 41.458 42.059 0.044 0.000 0.896 45 L HN 0.476 nan 8.230 nan 0.000 0.432 46 E N 0.096 120.334 120.200 0.063 0.000 2.085 46 E HA -0.252 4.088 4.350 -0.017 0.000 0.194 46 E C 2.183 178.833 176.600 0.085 0.000 0.994 46 E CA 1.306 57.741 56.400 0.059 0.000 0.801 46 E CB -0.166 29.558 29.700 0.040 0.000 0.743 46 E HN 0.520 nan 8.360 nan 0.000 0.453 47 A N -0.076 122.820 122.820 0.126 0.000 2.119 47 A HA 0.095 4.405 4.320 -0.017 0.000 0.217 47 A C 1.823 179.505 177.584 0.163 0.000 1.153 47 A CA 1.325 53.460 52.037 0.162 0.000 0.692 47 A CB -0.092 19.051 19.000 0.239 0.000 0.799 47 A HN 0.398 nan 8.150 nan 0.000 0.458 48 G N -3.150 105.755 108.800 0.175 0.000 2.192 48 G HA2 -0.201 3.748 3.960 -0.017 0.000 0.193 48 G HA3 -0.201 3.748 3.960 -0.017 0.000 0.193 48 G C 0.029 175.007 174.900 0.130 0.000 0.999 48 G CA -0.134 45.036 45.100 0.117 0.000 0.659 48 G HN 0.378 nan 8.290 nan 0.000 0.503 49 Y N 0.634 120.969 120.300 0.058 0.000 2.597 49 Y HA 0.440 4.981 4.550 -0.014 0.000 0.336 49 Y C 1.864 177.810 175.900 0.077 0.000 1.216 49 Y CA 0.151 58.292 58.100 0.069 0.000 1.463 49 Y CB 0.608 39.108 38.460 0.065 0.000 1.303 49 Y HN -0.001 nan 8.280 nan 0.000 0.576 50 R N 1.342 121.993 120.500 0.250 0.000 2.513 50 R HA 0.147 4.477 4.340 -0.017 0.000 0.245 50 R C -0.890 175.589 176.300 0.298 0.000 0.908 50 R CA -0.258 55.989 56.100 0.245 0.000 1.023 50 R CB 0.207 30.667 30.300 0.265 0.000 1.338 50 R HN 0.465 nan 8.270 nan 0.000 0.575 51 L N 2.788 124.175 121.223 0.273 0.000 2.260 51 L HA 0.406 4.736 4.340 -0.017 0.000 0.289 51 L C -0.801 176.191 176.870 0.203 0.000 1.057 51 L CA -0.096 54.886 54.840 0.236 0.000 0.811 51 L CB 0.581 42.730 42.059 0.149 0.000 1.184 51 L HN -0.139 nan 8.230 nan 0.000 0.429 52 I N 4.779 125.441 120.570 0.153 0.000 2.436 52 I HA 0.386 4.546 4.170 -0.017 0.000 0.289 52 I C -0.538 175.630 176.117 0.085 0.000 1.010 52 I CA -0.456 60.905 61.300 0.100 0.000 1.098 52 I CB 1.599 39.637 38.000 0.064 0.000 1.266 52 I HN 0.570 nan 8.210 nan 0.000 0.434 53 D N 4.409 124.856 120.400 0.079 0.000 2.408 53 D HA 0.452 5.082 4.640 -0.017 0.000 0.243 53 D C -0.836 175.533 176.300 0.116 0.000 1.075 53 D CA 0.113 54.160 54.000 0.078 0.000 0.832 53 D CB 2.432 43.276 40.800 0.074 0.000 1.162 53 D HN 0.601 nan 8.370 nan 0.000 0.515 54 T N 1.151 115.773 114.554 0.112 0.000 2.669 54 T HA 0.837 5.177 4.350 -0.017 0.000 0.283 54 T C -1.774 172.901 174.700 -0.042 0.000 1.019 54 T CA -0.306 61.915 62.100 0.202 0.000 1.039 54 T CB 1.441 70.397 68.868 0.147 0.000 1.374 54 T HN 0.543 nan 8.240 nan 0.000 0.523 55 A N -0.346 122.327 122.820 -0.245 0.000 2.594 55 A HA 0.760 5.070 4.320 -0.017 0.000 0.296 55 A C 0.721 178.120 177.584 -0.307 0.000 1.061 55 A CA 0.153 51.842 52.037 -0.580 0.000 0.689 55 A CB 0.455 18.606 19.000 -1.415 0.000 1.280 55 A HN 1.253 nan 8.150 nan 0.000 0.406 56 A N 0.875 123.615 122.820 -0.133 0.000 1.933 56 A HA 0.227 4.537 4.320 -0.017 0.000 0.218 56 A C 2.179 179.771 177.584 0.013 0.000 1.175 56 A CA 2.621 54.653 52.037 -0.008 0.000 0.628 56 A CB -0.791 18.238 19.000 0.048 0.000 0.814 56 A HN 2.183 nan 8.150 nan 0.000 0.444 57 A N -1.519 121.300 122.820 -0.001 0.000 2.121 57 A HA 0.007 4.317 4.320 -0.017 0.000 0.218 57 A C 1.834 179.528 177.584 0.183 0.000 1.154 57 A CA 1.269 53.357 52.037 0.085 0.000 0.679 57 A CB -0.646 18.430 19.000 0.127 0.000 0.795 57 A HN 0.589 nan 8.150 nan 0.000 0.458 58 Y N -1.033 119.352 120.300 0.142 0.000 2.475 58 Y HA 0.282 4.821 4.550 -0.018 0.000 0.289 58 Y C 2.143 178.085 175.900 0.069 0.000 1.121 58 Y CA -0.151 58.010 58.100 0.102 0.000 1.257 58 Y CB -0.883 37.627 38.460 0.083 0.000 1.026 58 Y HN 0.426 nan 8.280 nan 0.000 0.555 59 G N 0.921 109.834 108.800 0.187 0.000 2.168 59 G HA2 -0.387 3.563 3.960 -0.017 0.000 0.263 59 G HA3 -0.387 3.563 3.960 -0.017 0.000 0.263 59 G C 0.626 175.588 174.900 0.103 0.000 0.977 59 G CA 0.698 45.869 45.100 0.118 0.000 0.659 59 G HN 0.544 nan 8.290 nan 0.000 0.533 60 N N -0.072 118.708 118.700 0.133 0.000 2.234 60 N HA 0.252 4.982 4.740 -0.017 0.000 0.227 60 N C 1.088 176.645 175.510 0.078 0.000 1.151 60 N CA 0.618 53.726 53.050 0.097 0.000 0.865 60 N CB 0.126 38.670 38.487 0.096 0.000 1.066 60 N HN 0.471 nan 8.380 nan 0.000 0.515 61 E N 0.854 121.097 120.200 0.072 0.000 2.058 61 E HA -0.184 4.156 4.350 -0.017 0.000 0.194 61 E C 1.800 178.415 176.600 0.025 0.000 0.997 61 E CA 1.737 58.164 56.400 0.046 0.000 0.801 61 E CB -0.144 29.576 29.700 0.033 0.000 0.746 61 E HN 0.566 nan 8.360 nan 0.000 0.450 62 A N 1.387 124.221 122.820 0.022 0.000 1.908 62 A HA -0.167 4.143 4.320 -0.017 0.000 0.218 62 A C 2.389 179.979 177.584 0.010 0.000 1.181 62 A CA 1.811 53.855 52.037 0.011 0.000 0.627 62 A CB -0.722 18.284 19.000 0.011 0.000 0.818 62 A HN 0.313 nan 8.150 nan 0.000 0.445 63 A N -0.524 122.307 122.820 0.017 0.000 1.883 63 A HA -0.041 4.269 4.320 -0.017 0.000 0.217 63 A C 2.236 179.825 177.584 0.008 0.000 1.186 63 A CA 1.894 53.939 52.037 0.013 0.000 0.624 63 A CB -1.047 17.964 19.000 0.018 0.000 0.822 63 A HN 0.434 nan 8.150 nan 0.000 0.444 64 V N 0.019 119.941 119.914 0.014 0.000 2.332 64 V HA -0.216 3.894 4.120 -0.017 0.000 0.248 64 V C 2.818 178.909 176.094 -0.005 0.000 1.055 64 V CA 2.024 64.329 62.300 0.008 0.000 1.038 64 V CB -1.533 30.303 31.823 0.022 0.000 0.651 64 V HN 0.630 nan 8.190 nan 0.000 0.450 65 G N -0.273 108.522 108.800 -0.008 0.000 2.442 65 G HA2 -0.240 3.710 3.960 -0.017 0.000 0.219 65 G HA3 -0.240 3.710 3.960 -0.017 0.000 0.219 65 G C 1.744 176.633 174.900 -0.018 0.000 1.141 65 G CA 0.673 45.760 45.100 -0.020 0.000 0.763 65 G HN 0.455 nan 8.290 nan 0.000 0.554 66 R N 0.413 120.906 120.500 -0.011 0.000 2.092 66 R HA 0.084 4.413 4.340 -0.017 0.000 0.231 66 R C 3.012 179.306 176.300 -0.010 0.000 1.119 66 R CA 0.989 57.083 56.100 -0.009 0.000 0.970 66 R CB -0.337 29.960 30.300 -0.005 0.000 0.864 66 R HN 0.349 nan 8.270 nan 0.000 0.440 67 A N 1.402 124.217 122.820 -0.010 0.000 1.902 67 A HA -0.133 4.177 4.320 -0.017 0.000 0.217 67 A C 2.145 179.722 177.584 -0.012 0.000 1.181 67 A CA 1.159 53.190 52.037 -0.011 0.000 0.623 67 A CB -0.423 18.569 19.000 -0.012 0.000 0.818 67 A HN 0.154 nan 8.150 nan 0.000 0.443 68 I N -0.243 120.317 120.570 -0.017 0.000 2.142 68 I HA -0.275 3.885 4.170 -0.017 0.000 0.240 68 I C 2.993 179.096 176.117 -0.023 0.000 1.078 68 I CA 1.095 62.382 61.300 -0.023 0.000 1.343 68 I CB -0.377 37.600 38.000 -0.038 0.000 1.046 68 I HN 0.345 nan 8.210 nan 0.000 0.405 69 A N 0.641 123.447 122.820 -0.023 0.000 1.940 69 A HA -0.175 4.135 4.320 -0.017 0.000 0.219 69 A C 2.383 179.959 177.584 -0.013 0.000 1.176 69 A CA 2.014 54.039 52.037 -0.020 0.000 0.631 69 A CB -0.773 18.216 19.000 -0.018 0.000 0.814 69 A HN 0.463 nan 8.150 nan 0.000 0.446 70 A N -0.122 122.692 122.820 -0.010 0.000 2.208 70 A HA 0.171 4.480 4.320 -0.017 0.000 0.209 70 A C 2.231 179.812 177.584 -0.004 0.000 1.161 70 A CA 1.388 53.421 52.037 -0.006 0.000 0.782 70 A CB -0.644 18.353 19.000 -0.005 0.000 0.816 70 A HN 0.904 nan 8.150 nan 0.000 0.477 71 S N -1.131 114.566 115.700 -0.005 0.000 2.428 71 S HA 0.243 4.703 4.470 -0.017 0.000 0.230 71 S C 1.652 176.252 174.600 0.001 0.000 1.014 71 S CA 1.274 59.474 58.200 -0.000 0.000 0.957 71 S CB -0.629 62.571 63.200 0.000 0.000 0.784 71 S HN 1.836 nan 8.310 nan 0.000 0.499 72 G N 0.849 109.647 108.800 -0.002 0.000 2.155 72 G HA2 -0.255 3.695 3.960 -0.017 0.000 0.257 72 G HA3 -0.255 3.695 3.960 -0.017 0.000 0.257 72 G C -0.027 174.873 174.900 -0.001 0.000 0.983 72 G CA 0.481 45.581 45.100 -0.001 0.000 0.676 72 G HN 0.629 nan 8.290 nan 0.000 0.528 73 I N 1.430 121.999 120.570 -0.003 0.000 2.353 73 I HA 0.334 4.494 4.170 -0.017 0.000 0.293 73 I C -1.758 174.351 176.117 -0.013 0.000 0.992 73 I CA -2.416 58.882 61.300 -0.004 0.000 1.268 73 I CB 1.377 39.377 38.000 0.001 0.000 1.387 73 I HN -0.163 nan 8.210 nan 0.000 0.478 74 P HA -0.008 nan 4.420 nan 0.000 0.262 74 P C 0.490 177.772 177.300 -0.030 0.000 1.182 74 P CA -0.175 62.915 63.100 -0.015 0.000 0.761 74 P CB 0.547 32.240 31.700 -0.011 0.000 0.795 75 R N 4.627 125.112 120.500 -0.025 0.000 2.119 75 R HA -0.215 4.115 4.340 -0.017 0.000 0.246 75 R C 1.578 177.850 176.300 -0.047 0.000 1.146 75 R CA 2.394 58.469 56.100 -0.042 0.000 0.962 75 R CB -1.185 29.112 30.300 -0.005 0.000 0.863 75 R HN 0.608 nan 8.270 nan 0.000 0.442 76 D N -0.282 120.110 120.400 -0.014 0.000 2.263 76 D HA -0.197 4.432 4.640 -0.017 0.000 0.208 76 D C 0.690 176.897 176.300 -0.155 0.000 0.971 76 D CA 1.250 55.229 54.000 -0.035 0.000 0.867 76 D CB -0.148 40.645 40.800 -0.011 0.000 0.929 76 D HN 0.562 nan 8.370 nan 0.000 0.492 77 E N -0.293 119.820 120.200 -0.145 0.000 2.474 77 E HA 0.222 4.561 4.350 -0.017 0.000 0.194 77 E C 0.396 176.840 176.600 -0.260 0.000 1.041 77 E CA -0.047 56.261 56.400 -0.153 0.000 0.874 77 E CB 0.729 30.404 29.700 -0.043 0.000 0.914 77 E HN 0.407 nan 8.360 nan 0.000 0.498 78 I N 0.672 121.045 120.570 -0.328 0.000 2.493 78 I HA 0.230 4.390 4.170 -0.017 0.000 0.298 78 I C -0.945 174.907 176.117 -0.441 0.000 0.998 78 I CA -0.930 60.224 61.300 -0.244 0.000 1.137 78 I CB 1.102 39.034 38.000 -0.114 0.000 1.310 78 I HN -0.116 nan 8.210 nan 0.000 0.445 79 Y N 4.711 125.032 120.300 0.035 0.000 2.388 79 Y HA 0.441 4.983 4.550 -0.013 0.000 0.328 79 Y C -0.224 175.690 175.900 0.023 0.000 0.963 79 Y CA -0.813 57.312 58.100 0.041 0.000 1.240 79 Y CB 1.497 39.989 38.460 0.054 0.000 1.118 79 Y HN 0.142 nan 8.280 nan 0.000 0.484 80 V N 3.473 123.437 119.914 0.083 0.000 2.394 80 V HA 0.449 4.559 4.120 -0.017 0.000 0.282 80 V C -0.016 176.119 176.094 0.068 0.000 1.031 80 V CA -0.536 61.786 62.300 0.037 0.000 0.881 80 V CB 1.621 33.406 31.823 -0.063 0.000 0.982 80 V HN 0.742 nan 8.190 nan 0.000 0.451 81 T N 3.620 118.216 114.554 0.071 0.000 2.797 81 T HA 0.604 4.944 4.350 -0.017 0.000 0.279 81 T C -0.097 174.630 174.700 0.045 0.000 0.991 81 T CA -0.272 61.868 62.100 0.067 0.000 0.979 81 T CB 1.768 70.666 68.868 0.050 0.000 0.943 81 T HN 0.795 nan 8.240 nan 0.000 0.444 82 T N 2.088 116.688 114.554 0.077 0.000 2.716 82 T HA 0.691 5.031 4.350 -0.017 0.000 0.286 82 T C -1.635 173.037 174.700 -0.047 0.000 1.052 82 T CA -0.790 61.331 62.100 0.035 0.000 1.024 82 T CB 1.228 70.147 68.868 0.084 0.000 1.349 82 T HN 0.552 nan 8.240 nan 0.000 0.525 83 K N 0.955 121.249 120.400 -0.176 0.000 2.502 83 K HA 0.563 4.872 4.320 -0.017 0.000 0.257 83 K C -1.577 174.844 176.600 -0.297 0.000 0.938 83 K CA -0.949 55.076 56.287 -0.437 0.000 0.819 83 K CB 2.192 34.300 32.500 -0.653 0.000 1.333 83 K HN 0.374 nan 8.250 nan 0.000 0.434 84 L N 2.282 123.251 121.223 -0.425 0.000 2.325 84 L HA 0.356 4.686 4.340 -0.017 0.000 0.284 84 L C -0.299 176.613 176.870 0.069 0.000 1.089 84 L CA 0.220 54.993 54.840 -0.110 0.000 0.836 84 L CB 0.463 42.432 42.059 -0.150 0.000 1.184 84 L HN 0.784 nan 8.230 nan 0.000 0.444 85 A N 3.882 126.772 122.820 0.117 0.000 2.498 85 A HA 0.278 4.588 4.320 -0.017 0.000 0.239 85 A C 1.321 178.981 177.584 0.127 0.000 1.068 85 A CA 0.459 52.584 52.037 0.147 0.000 0.766 85 A CB -0.031 19.031 19.000 0.104 0.000 1.003 85 A HN 0.927 nan 8.150 nan 0.000 0.497 86 T N 3.237 117.866 114.554 0.125 0.000 2.720 86 T HA -0.094 4.246 4.350 -0.017 0.000 0.268 86 T C -0.645 174.089 174.700 0.055 0.000 1.037 86 T CA 2.298 64.455 62.100 0.096 0.000 1.144 86 T CB -1.087 67.802 68.868 0.035 0.000 0.864 86 T HN 0.632 nan 8.240 nan 0.000 0.444 87 P HA -0.018 nan 4.420 nan 0.000 0.223 87 P C 0.626 177.952 177.300 0.043 0.000 1.144 87 P CA 1.015 64.129 63.100 0.024 0.000 0.783 87 P CB -0.053 31.656 31.700 0.015 0.000 0.771 88 D N -1.761 118.677 120.400 0.063 0.000 2.349 88 D HA 0.031 4.661 4.640 -0.017 0.000 0.214 88 D C 0.639 176.989 176.300 0.083 0.000 1.063 88 D CA 0.206 54.248 54.000 0.069 0.000 0.847 88 D CB -0.127 40.720 40.800 0.079 0.000 0.933 88 D HN 0.305 nan 8.370 nan 0.000 0.513 89 Q N 0.346 120.201 119.800 0.093 0.000 2.395 89 Q HA 0.402 4.732 4.340 -0.017 0.000 0.271 89 Q C 0.543 176.605 176.000 0.105 0.000 1.026 89 Q CA 0.423 56.295 55.803 0.115 0.000 0.900 89 Q CB 0.987 29.808 28.738 0.138 0.000 1.266 89 Q HN 0.213 nan 8.270 nan 0.000 0.430 90 G N 0.544 109.418 108.800 0.124 0.000 2.321 90 G HA2 -0.096 3.854 3.960 -0.017 0.000 0.339 90 G HA3 -0.096 3.854 3.960 -0.017 0.000 0.339 90 G C -0.787 174.201 174.900 0.147 0.000 1.518 90 G CA -0.805 44.375 45.100 0.133 0.000 0.994 90 G HN 0.549 nan 8.290 nan 0.000 0.668 91 F N 0.785 120.764 119.950 0.048 0.000 2.051 91 F HA 0.013 4.530 4.527 -0.017 0.000 0.296 91 F C 2.800 178.614 175.800 0.023 0.000 1.122 91 F CA 3.024 61.044 58.000 0.033 0.000 1.201 91 F CB -0.096 38.916 39.000 0.020 0.000 0.978 91 F HN 0.487 nan 8.300 nan 0.000 0.472 92 T N -0.436 114.225 114.554 0.179 0.000 2.851 92 T HA -0.129 4.210 4.350 -0.017 0.000 0.262 92 T C 2.216 176.913 174.700 -0.004 0.000 1.043 92 T CA 1.425 63.564 62.100 0.066 0.000 1.140 92 T CB -0.628 68.328 68.868 0.145 0.000 0.872 92 T HN 0.432 nan 8.240 nan 0.000 0.446 93 S N 2.465 118.185 115.700 0.034 0.000 2.399 93 S HA -0.142 4.318 4.470 -0.017 0.000 0.231 93 S C 2.339 176.951 174.600 0.021 0.000 1.022 93 S CA 1.377 59.594 58.200 0.029 0.000 0.983 93 S CB -0.793 62.437 63.200 0.050 0.000 0.803 93 S HN 0.610 nan 8.310 nan 0.000 0.480 94 S N 1.970 117.678 115.700 0.013 0.000 2.382 94 S HA -0.182 4.278 4.470 -0.017 0.000 0.228 94 S C 2.028 176.625 174.600 -0.005 0.000 1.027 94 S CA 1.064 59.288 58.200 0.040 0.000 0.991 94 S CB -0.731 62.494 63.200 0.042 0.000 0.823 94 S HN 0.680 nan 8.310 nan 0.000 0.469 95 Q N 1.119 120.855 119.800 -0.107 0.000 2.123 95 Q HA 0.144 4.474 4.340 -0.017 0.000 0.199 95 Q C 2.632 178.572 176.000 -0.101 0.000 0.966 95 Q CA 1.227 56.944 55.803 -0.144 0.000 0.845 95 Q CB -0.505 28.109 28.738 -0.206 0.000 0.907 95 Q HN 0.761 nan 8.270 nan 0.000 0.439 96 A N 1.267 124.050 122.820 -0.061 0.000 1.902 96 A HA -0.118 4.192 4.320 -0.017 0.000 0.217 96 A C 2.309 179.873 177.584 -0.032 0.000 1.181 96 A CA 1.588 53.601 52.037 -0.040 0.000 0.623 96 A CB -0.784 18.207 19.000 -0.016 0.000 0.818 96 A HN 0.385 nan 8.150 nan 0.000 0.443 97 A N -0.139 122.680 122.820 -0.001 0.000 1.902 97 A HA 0.171 4.481 4.320 -0.017 0.000 0.217 97 A C 2.500 180.083 177.584 -0.001 0.000 1.181 97 A CA 2.037 54.096 52.037 0.037 0.000 0.623 97 A CB -1.006 18.058 19.000 0.106 0.000 0.818 97 A HN 1.053 nan 8.150 nan 0.000 0.443 98 A N -0.061 122.693 122.820 -0.110 0.000 1.908 98 A HA -0.196 4.114 4.320 -0.017 0.000 0.218 98 A C 2.250 179.661 177.584 -0.289 0.000 1.181 98 A CA 1.675 53.432 52.037 -0.467 0.000 0.627 98 A CB -0.470 18.097 19.000 -0.722 0.000 0.818 98 A HN 0.560 nan 8.150 nan 0.000 0.445 99 R N -0.644 119.750 120.500 -0.177 0.000 2.092 99 R HA -0.025 4.305 4.340 -0.017 0.000 0.231 99 R C 2.471 178.723 176.300 -0.080 0.000 1.119 99 R CA 1.115 57.144 56.100 -0.118 0.000 0.970 99 R CB -0.437 29.811 30.300 -0.088 0.000 0.864 99 R HN 0.517 nan 8.270 nan 0.000 0.440 100 A N 0.509 123.295 122.820 -0.057 0.000 1.902 100 A HA -0.143 4.167 4.320 -0.017 0.000 0.217 100 A C 2.191 179.758 177.584 -0.029 0.000 1.181 100 A CA 1.643 53.663 52.037 -0.030 0.000 0.623 100 A CB -0.473 18.522 19.000 -0.008 0.000 0.818 100 A HN 0.211 nan 8.150 nan 0.000 0.443 101 S N -0.403 115.275 115.700 -0.036 0.000 2.370 101 S HA -0.141 4.318 4.470 -0.017 0.000 0.226 101 S C 1.779 176.348 174.600 -0.052 0.000 1.033 101 S CA 1.538 59.721 58.200 -0.027 0.000 1.011 101 S CB -0.369 62.828 63.200 -0.006 0.000 0.852 101 S HN 0.376 nan 8.310 nan 0.000 0.457 102 L N 1.603 122.776 121.223 -0.085 0.000 2.046 102 L HA -0.062 4.267 4.340 -0.017 0.000 0.208 102 L C 2.293 179.130 176.870 -0.055 0.000 1.077 102 L CA 1.640 56.431 54.840 -0.082 0.000 0.747 102 L CB -0.887 41.119 42.059 -0.089 0.000 0.896 102 L HN 0.306 nan 8.230 nan 0.000 0.432 103 E N -0.928 119.245 120.200 -0.044 0.000 2.051 103 E HA -0.214 4.126 4.350 -0.017 0.000 0.192 103 E C 2.323 178.910 176.600 -0.023 0.000 0.991 103 E CA 1.093 57.475 56.400 -0.030 0.000 0.799 103 E CB -0.120 29.566 29.700 -0.024 0.000 0.748 103 E HN 0.411 nan 8.360 nan 0.000 0.449 104 R N 0.404 120.893 120.500 -0.018 0.000 2.081 104 R HA -0.103 4.227 4.340 -0.017 0.000 0.235 104 R C 2.406 178.698 176.300 -0.014 0.000 1.131 104 R CA 0.972 57.067 56.100 -0.009 0.000 0.960 104 R CB -0.370 29.931 30.300 0.002 0.000 0.856 104 R HN 0.186 nan 8.270 nan 0.000 0.436 105 L N -0.130 121.078 121.223 -0.025 0.000 2.376 105 L HA 0.043 4.372 4.340 -0.017 0.000 0.219 105 L C 1.174 178.019 176.870 -0.042 0.000 1.133 105 L CA 0.722 55.542 54.840 -0.034 0.000 0.816 105 L CB -0.247 41.782 42.059 -0.050 0.000 0.933 105 L HN 0.485 nan 8.230 nan 0.000 0.449 106 G N 0.614 109.391 108.800 -0.039 0.000 2.221 106 G HA2 -0.275 3.675 3.960 -0.017 0.000 0.265 106 G HA3 -0.275 3.675 3.960 -0.017 0.000 0.265 106 G C -0.043 174.824 174.900 -0.055 0.000 1.041 106 G CA 0.154 45.231 45.100 -0.039 0.000 0.807 106 G HN 0.253 nan 8.290 nan 0.000 0.502 107 L N -1.028 120.151 121.223 -0.074 0.000 2.319 107 L HA 0.545 4.874 4.340 -0.017 0.000 0.267 107 L C 0.610 177.437 176.870 -0.071 0.000 1.011 107 L CA -1.182 53.593 54.840 -0.109 0.000 0.818 107 L CB 1.301 43.243 42.059 -0.196 0.000 1.316 107 L HN -0.081 nan 8.230 nan 0.000 0.432 108 D N -0.240 120.141 120.400 -0.031 0.000 2.333 108 D HA 0.051 4.681 4.640 -0.017 0.000 0.208 108 D C -0.579 175.812 176.300 0.152 0.000 0.984 108 D CA 1.087 55.127 54.000 0.067 0.000 0.873 108 D CB 0.458 41.337 40.800 0.131 0.000 0.935 108 D HN 0.448 nan 8.370 nan 0.000 0.521 109 Y N -1.581 118.685 120.300 -0.056 0.000 2.624 109 Y HA 0.472 5.011 4.550 -0.018 0.000 0.334 109 Y C -1.020 174.849 175.900 -0.051 0.000 1.155 109 Y CA -1.611 56.451 58.100 -0.062 0.000 1.046 109 Y CB 0.871 39.301 38.460 -0.050 0.000 1.316 109 Y HN -0.239 nan 8.280 nan 0.000 0.457 110 V N -1.316 118.585 119.914 -0.023 0.000 2.881 110 V HA 0.488 4.598 4.120 -0.017 0.000 0.316 110 V C -0.150 176.039 176.094 0.158 0.000 1.070 110 V CA -0.531 61.733 62.300 -0.059 0.000 0.976 110 V CB 2.053 33.865 31.823 -0.019 0.000 1.038 110 V HN 1.011 nan 8.190 nan 0.000 0.446 111 D N 0.729 121.211 120.400 0.138 0.000 2.194 111 D HA 0.123 4.752 4.640 -0.017 0.000 0.204 111 D C 0.022 176.441 176.300 0.197 0.000 0.964 111 D CA 1.316 55.461 54.000 0.241 0.000 0.846 111 D CB 0.792 41.766 40.800 0.289 0.000 0.962 111 D HN 0.389 nan 8.370 nan 0.000 0.490 112 L N 0.092 121.413 121.223 0.164 0.000 2.464 112 L HA 0.338 4.668 4.340 -0.017 0.000 0.266 112 L C -1.993 174.990 176.870 0.189 0.000 0.965 112 L CA -0.948 53.983 54.840 0.152 0.000 0.833 112 L CB 2.191 44.317 42.059 0.112 0.000 1.296 112 L HN -0.212 nan 8.230 nan 0.000 0.405 113 Y N 5.205 125.518 120.300 0.022 0.000 2.361 113 Y HA 0.760 5.299 4.550 -0.018 0.000 0.337 113 Y C -1.632 174.275 175.900 0.011 0.000 0.965 113 Y CA -0.998 57.098 58.100 -0.006 0.000 1.091 113 Y CB 1.489 39.938 38.460 -0.017 0.000 1.182 113 Y HN 0.556 nan 8.280 nan 0.000 0.450 114 L N 6.871 127.847 121.223 -0.411 0.000 2.346 114 L HA 0.541 4.871 4.340 -0.017 0.000 0.274 114 L C -0.447 176.181 176.870 -0.405 0.000 1.007 114 L CA -1.103 53.551 54.840 -0.309 0.000 0.818 114 L CB 2.219 44.129 42.059 -0.249 0.000 1.284 114 L HN 0.539 nan 8.230 nan 0.000 0.424 115 I N 1.875 122.319 120.570 -0.211 0.000 2.587 115 I HA -0.087 4.073 4.170 -0.017 0.000 0.284 115 I C 1.339 177.436 176.117 -0.034 0.000 1.134 115 I CA 0.318 61.569 61.300 -0.083 0.000 1.410 115 I CB 0.494 38.516 38.000 0.036 0.000 1.392 115 I HN 0.726 nan 8.210 nan 0.000 0.545 116 H N 5.619 124.636 119.070 -0.088 0.000 2.357 116 H HA -0.038 4.508 4.556 -0.017 0.000 0.301 116 H C -0.403 174.730 175.328 -0.325 0.000 1.082 116 H CA 0.990 56.933 56.048 -0.174 0.000 1.342 116 H CB 0.445 30.195 29.762 -0.021 0.000 1.389 116 H HN 0.545 nan 8.280 nan 0.000 0.511 117 W N -1.742 119.714 121.300 0.260 0.000 3.217 117 W HA 0.235 4.887 4.660 -0.015 0.000 0.323 117 W C -1.895 174.693 176.519 0.114 0.000 1.216 117 W CA -1.968 55.490 57.345 0.187 0.000 1.194 117 W CB 1.211 30.741 29.460 0.116 0.000 1.397 117 W HN -0.149 nan 8.180 nan 0.000 0.537 118 P HA -0.048 nan 4.420 nan 0.000 0.216 118 P C 0.880 178.254 177.300 0.124 0.000 1.150 118 P CA 2.395 65.293 63.100 -0.337 0.000 0.837 118 P CB 0.228 31.451 31.700 -0.795 0.000 0.786 119 G N -1.097 107.790 108.800 0.144 0.000 2.804 119 G HA2 -0.058 3.892 3.960 -0.017 0.000 0.230 119 G HA3 -0.058 3.892 3.960 -0.017 0.000 0.230 119 G C 0.627 175.563 174.900 0.060 0.000 1.386 119 G CA -0.481 44.663 45.100 0.073 0.000 0.875 119 G HN 0.438 nan 8.290 nan 0.000 0.557 120 G N -0.489 108.313 108.800 0.003 0.000 3.474 120 G HA2 0.444 4.393 3.960 -0.017 0.000 0.269 120 G HA3 0.444 4.393 3.960 -0.017 0.000 0.269 120 G C 0.076 174.978 174.900 0.003 0.000 1.339 120 G CA 1.053 46.154 45.100 0.001 0.000 1.258 120 G HN 0.805 nan 8.290 nan 0.000 0.560 121 D N -0.657 119.757 120.400 0.024 0.000 2.354 121 D HA 0.115 4.745 4.640 -0.017 0.000 0.230 121 D C 1.245 177.422 176.300 -0.205 0.000 1.361 121 D CA -0.337 53.633 54.000 -0.051 0.000 0.992 121 D CB 0.876 41.660 40.800 -0.027 0.000 1.409 121 D HN -0.037 nan 8.370 nan 0.000 0.573 122 T N 0.574 114.919 114.554 -0.348 0.000 2.746 122 T HA -0.169 4.171 4.350 -0.017 0.000 0.267 122 T C 1.870 176.172 174.700 -0.663 0.000 1.039 122 T CA 1.719 63.332 62.100 -0.812 0.000 1.142 122 T CB 0.011 68.621 68.868 -0.429 0.000 0.866 122 T HN 0.396 nan 8.240 nan 0.000 0.444 123 S N 1.101 116.621 115.700 -0.300 0.000 2.374 123 S HA -0.193 4.267 4.470 -0.017 0.000 0.227 123 S C 2.040 176.576 174.600 -0.106 0.000 1.037 123 S CA 1.409 59.511 58.200 -0.163 0.000 1.024 123 S CB -0.264 62.884 63.200 -0.086 0.000 0.861 123 S HN 0.479 nan 8.310 nan 0.000 0.456 124 K N -0.273 120.076 120.400 -0.085 0.000 2.057 124 K HA -0.076 4.234 4.320 -0.017 0.000 0.206 124 K C 2.175 178.853 176.600 0.130 0.000 1.050 124 K CA 1.652 57.959 56.287 0.033 0.000 0.935 124 K CB -0.409 32.123 32.500 0.052 0.000 0.715 124 K HN 0.789 nan 8.250 nan 0.000 0.439 125 Y N -0.499 119.875 120.300 0.123 0.000 2.314 125 Y HA -0.038 4.502 4.550 -0.016 0.000 0.293 125 Y C 1.760 177.798 175.900 0.230 0.000 1.129 125 Y CA 0.149 58.364 58.100 0.192 0.000 1.201 125 Y CB -1.011 37.576 38.460 0.211 0.000 0.999 125 Y HN -0.296 nan 8.280 nan 0.000 0.541 126 V N 1.308 121.348 119.914 0.210 0.000 2.343 126 V HA -0.254 3.856 4.120 -0.017 0.000 0.247 126 V C 2.087 178.354 176.094 0.287 0.000 1.051 126 V CA 2.321 64.779 62.300 0.263 0.000 1.036 126 V CB -0.665 31.204 31.823 0.076 0.000 0.654 126 V HN 0.320 nan 8.190 nan 0.000 0.451 127 D N -0.034 120.494 120.400 0.214 0.000 2.144 127 D HA -0.109 4.520 4.640 -0.017 0.000 0.199 127 D C 2.472 178.965 176.300 0.322 0.000 0.984 127 D CA 1.546 55.711 54.000 0.274 0.000 0.834 127 D CB -0.173 40.753 40.800 0.211 0.000 0.955 127 D HN 0.362 nan 8.370 nan 0.000 0.465 128 S N -0.227 115.639 115.700 0.277 0.000 2.370 128 S HA -0.167 4.293 4.470 -0.017 0.000 0.226 128 S C 1.731 176.480 174.600 0.249 0.000 1.033 128 S CA 0.681 59.022 58.200 0.235 0.000 1.011 128 S CB -0.370 62.989 63.200 0.265 0.000 0.852 128 S HN 0.492 nan 8.310 nan 0.000 0.457 129 W N 2.025 123.386 121.300 0.101 0.000 2.358 129 W HA -0.153 4.496 4.660 -0.019 0.000 0.303 129 W C 2.280 178.788 176.519 -0.019 0.000 1.208 129 W CA 1.058 58.417 57.345 0.023 0.000 1.274 129 W CB -0.616 28.881 29.460 0.061 0.000 1.138 129 W HN 0.428 nan 8.180 nan 0.000 0.515 130 G N 0.400 109.279 108.800 0.133 0.000 2.418 130 G HA2 -0.247 3.703 3.960 -0.017 0.000 0.217 130 G HA3 -0.247 3.703 3.960 -0.017 0.000 0.217 130 G C 1.621 176.457 174.900 -0.107 0.000 1.158 130 G CA 1.260 46.436 45.100 0.127 0.000 0.771 130 G HN 0.419 nan 8.290 nan 0.000 0.545 131 G N 0.861 109.461 108.800 -0.333 0.000 2.446 131 G HA2 -0.141 3.809 3.960 -0.017 0.000 0.217 131 G HA3 -0.141 3.809 3.960 -0.017 0.000 0.217 131 G C 1.719 176.367 174.900 -0.419 0.000 1.168 131 G CA 0.907 45.579 45.100 -0.713 0.000 0.771 131 G HN 0.330 nan 8.290 nan 0.000 0.551 132 L N 0.278 121.319 121.223 -0.303 0.000 2.079 132 L HA 0.006 4.336 4.340 -0.017 0.000 0.210 132 L C 3.032 179.586 176.870 -0.527 0.000 1.081 132 L CA 1.348 55.997 54.840 -0.319 0.000 0.752 132 L CB -0.412 41.476 42.059 -0.285 0.000 0.896 132 L HN 0.238 nan 8.230 nan 0.000 0.433 133 M N -1.587 117.574 119.600 -0.732 0.000 2.117 133 M HA -0.221 4.249 4.480 -0.017 0.000 0.262 133 M C 2.199 178.261 176.300 -0.397 0.000 1.065 133 M CA 1.496 56.340 55.300 -0.761 0.000 1.114 133 M CB -0.333 31.774 32.600 -0.822 0.000 1.361 133 M HN 0.061 nan 8.290 nan 0.000 0.408 134 K N 0.087 120.300 120.400 -0.313 0.000 2.097 134 K HA -0.063 4.246 4.320 -0.017 0.000 0.205 134 K C 1.934 178.418 176.600 -0.194 0.000 1.050 134 K CA 1.078 57.238 56.287 -0.211 0.000 0.938 134 K CB -0.369 32.002 32.500 -0.215 0.000 0.718 134 K HN 0.222 nan 8.250 nan 0.000 0.442 135 V N 1.781 121.559 119.914 -0.226 0.000 2.287 135 V HA -0.281 3.829 4.120 -0.017 0.000 0.248 135 V C 2.522 178.531 176.094 -0.142 0.000 1.053 135 V CA 1.948 64.138 62.300 -0.183 0.000 1.027 135 V CB -0.405 31.309 31.823 -0.182 0.000 0.646 135 V HN 0.374 nan 8.190 nan 0.000 0.447 136 K N 0.050 120.358 120.400 -0.154 0.000 2.025 136 K HA -0.235 4.075 4.320 -0.017 0.000 0.207 136 K C 2.245 178.805 176.600 -0.067 0.000 1.049 136 K CA 1.895 58.127 56.287 -0.092 0.000 0.933 136 K CB -0.189 32.256 32.500 -0.091 0.000 0.714 136 K HN 0.542 nan 8.250 nan 0.000 0.438 137 E N 0.319 120.468 120.200 -0.085 0.000 2.085 137 E HA -0.207 4.132 4.350 -0.017 0.000 0.194 137 E C 1.009 177.580 176.600 -0.048 0.000 0.994 137 E CA 1.578 57.948 56.400 -0.049 0.000 0.801 137 E CB 0.054 29.726 29.700 -0.047 0.000 0.743 137 E HN 0.320 nan 8.360 nan 0.000 0.453 138 D N -1.060 119.300 120.400 -0.066 0.000 2.371 138 D HA -0.006 4.624 4.640 -0.017 0.000 0.221 138 D C 1.121 177.388 176.300 -0.055 0.000 0.986 138 D CA 1.038 55.002 54.000 -0.060 0.000 0.899 138 D CB 0.226 40.982 40.800 -0.074 0.000 0.902 138 D HN 0.424 nan 8.370 nan 0.000 0.530 139 G N 0.683 109.450 108.800 -0.055 0.000 2.162 139 G HA2 -0.300 3.650 3.960 -0.017 0.000 0.260 139 G HA3 -0.300 3.650 3.960 -0.017 0.000 0.260 139 G C 1.117 175.999 174.900 -0.030 0.000 0.976 139 G CA 0.310 45.378 45.100 -0.053 0.000 0.655 139 G HN 0.295 nan 8.290 nan 0.000 0.533 140 I N 0.698 121.242 120.570 -0.044 0.000 2.315 140 I HA 0.221 4.381 4.170 -0.017 0.000 0.248 140 I C 1.800 177.907 176.117 -0.016 0.000 1.117 140 I CA 1.735 63.007 61.300 -0.047 0.000 1.404 140 I CB -1.175 36.747 38.000 -0.130 0.000 1.071 140 I HN 0.635 nan 8.210 nan 0.000 0.419 141 A N 0.349 123.156 122.820 -0.021 0.000 2.356 141 A HA 0.503 4.812 4.320 -0.017 0.000 0.310 141 A C 1.058 178.684 177.584 0.071 0.000 1.075 141 A CA -0.630 51.435 52.037 0.046 0.000 0.746 141 A CB 1.253 20.277 19.000 0.041 0.000 1.221 141 A HN 0.087 nan 8.150 nan 0.000 0.443 142 R N 0.789 121.365 120.500 0.127 0.000 2.075 142 R HA 0.037 4.367 4.340 -0.017 0.000 0.232 142 R C 0.034 176.392 176.300 0.097 0.000 1.126 142 R CA 1.340 57.496 56.100 0.094 0.000 0.963 142 R CB -0.007 30.371 30.300 0.131 0.000 0.858 142 R HN 0.626 nan 8.270 nan 0.000 0.435 143 S N 0.039 115.814 115.700 0.124 0.000 2.570 143 S HA 0.555 5.015 4.470 -0.017 0.000 0.286 143 S C -0.441 174.246 174.600 0.144 0.000 1.099 143 S CA -0.869 57.411 58.200 0.133 0.000 0.913 143 S CB 2.333 65.609 63.200 0.127 0.000 1.085 143 S HN 0.241 nan 8.310 nan 0.000 0.480 144 I N -0.992 119.679 120.570 0.168 0.000 2.689 144 I HA 1.039 5.198 4.170 -0.017 0.000 0.299 144 I C 0.095 176.427 176.117 0.359 0.000 1.059 144 I CA -0.730 60.678 61.300 0.180 0.000 1.055 144 I CB 1.916 39.877 38.000 -0.066 0.000 1.243 144 I HN 0.753 nan 8.210 nan 0.000 0.425 145 G N 3.211 112.210 108.800 0.331 0.000 2.634 145 G HA2 0.692 4.641 3.960 -0.017 0.000 0.309 145 G HA3 0.692 4.641 3.960 -0.017 0.000 0.309 145 G C -1.227 173.621 174.900 -0.087 0.000 1.299 145 G CA -0.173 45.027 45.100 0.166 0.000 0.798 145 G HN 1.155 nan 8.290 nan 0.000 0.490 146 V N -3.592 116.121 119.914 -0.334 0.000 3.130 146 V HA 0.855 4.965 4.120 -0.017 0.000 0.310 146 V C -0.635 175.269 176.094 -0.316 0.000 1.158 146 V CA -1.130 60.837 62.300 -0.556 0.000 1.029 146 V CB 1.315 32.288 31.823 -1.417 0.000 1.057 146 V HN 1.081 nan 8.190 nan 0.000 0.436 147 C N 2.371 121.550 119.300 -0.203 0.000 2.563 147 C HA 0.670 5.120 4.460 -0.017 0.000 0.314 147 C C 0.439 175.439 174.990 0.017 0.000 1.199 147 C CA -0.309 58.644 59.018 -0.109 0.000 1.564 147 C CB 0.759 28.363 27.740 -0.226 0.000 2.173 147 C HN 1.100 nan 8.230 nan 0.000 0.485 148 N N 0.109 118.817 118.700 0.013 0.000 2.741 148 N HA -0.174 4.556 4.740 -0.017 0.000 0.250 148 N C -0.855 174.745 175.510 0.150 0.000 1.115 148 N CA 0.769 53.834 53.050 0.027 0.000 0.724 148 N CB -1.032 37.306 38.487 -0.249 0.000 1.090 148 N HN 0.654 nan 8.380 nan 0.000 0.558 149 F N 1.550 121.428 119.950 -0.121 0.000 2.420 149 F HA 0.456 4.973 4.527 -0.017 0.000 0.352 149 F C 1.797 177.545 175.800 -0.087 0.000 1.108 149 F CA -0.291 57.621 58.000 -0.147 0.000 1.162 149 F CB 0.791 39.640 39.000 -0.251 0.000 1.118 149 F HN 0.014 nan 8.300 nan 0.000 0.510 150 G N 1.568 110.364 108.800 -0.007 0.000 2.616 150 G HA2 0.402 4.352 3.960 -0.017 0.000 0.268 150 G HA3 0.402 4.352 3.960 -0.017 0.000 0.268 150 G C 0.847 175.772 174.900 0.042 0.000 1.213 150 G CA -0.114 44.995 45.100 0.015 0.000 0.926 150 G HN 0.855 nan 8.290 nan 0.000 0.523 151 A N -0.301 122.552 122.820 0.055 0.000 1.908 151 A HA -0.062 4.247 4.320 -0.017 0.000 0.218 151 A C 2.160 179.800 177.584 0.094 0.000 1.181 151 A CA 2.259 54.352 52.037 0.094 0.000 0.627 151 A CB -0.446 18.602 19.000 0.079 0.000 0.818 151 A HN 0.639 nan 8.150 nan 0.000 0.445 152 E N 0.643 120.877 120.200 0.056 0.000 2.072 152 E HA -0.130 4.210 4.350 -0.017 0.000 0.191 152 E C 1.578 178.212 176.600 0.057 0.000 0.985 152 E CA 1.327 57.761 56.400 0.056 0.000 0.801 152 E CB -0.233 29.491 29.700 0.040 0.000 0.750 152 E HN 0.602 nan 8.360 nan 0.000 0.452 153 D N 0.469 120.871 120.400 0.003 0.000 2.117 153 D HA -0.137 4.493 4.640 -0.017 0.000 0.197 153 D C 2.080 178.423 176.300 0.072 0.000 0.987 153 D CA 0.835 54.803 54.000 -0.053 0.000 0.829 153 D CB -0.211 40.257 40.800 -0.552 0.000 0.961 153 D HN 0.178 nan 8.370 nan 0.000 0.460 154 L N 0.864 122.128 121.223 0.069 0.000 2.012 154 L HA -0.173 4.157 4.340 -0.017 0.000 0.210 154 L C 2.587 179.352 176.870 -0.175 0.000 1.073 154 L CA 1.190 55.974 54.840 -0.094 0.000 0.748 154 L CB -0.436 41.542 42.059 -0.134 0.000 0.891 154 L HN 0.029 nan 8.230 nan 0.000 0.431 155 E N -0.331 119.867 120.200 -0.004 0.000 2.118 155 E HA -0.212 4.128 4.350 -0.017 0.000 0.195 155 E C 1.972 178.586 176.600 0.024 0.000 0.992 155 E CA 1.788 58.224 56.400 0.060 0.000 0.804 155 E CB 0.112 29.899 29.700 0.145 0.000 0.741 155 E HN 0.433 nan 8.360 nan 0.000 0.458 156 T N 1.828 116.417 114.554 0.058 0.000 2.674 156 T HA -0.165 4.175 4.350 -0.017 0.000 0.265 156 T C 2.010 176.749 174.700 0.065 0.000 1.039 156 T CA 1.751 63.903 62.100 0.086 0.000 1.150 156 T CB -0.378 68.597 68.868 0.178 0.000 0.864 156 T HN 0.424 nan 8.240 nan 0.000 0.427 157 I N 0.121 120.729 120.570 0.064 0.000 2.286 157 I HA -0.081 4.079 4.170 -0.017 0.000 0.248 157 I C 2.276 178.364 176.117 -0.049 0.000 1.115 157 I CA 1.135 62.431 61.300 -0.007 0.000 1.392 157 I CB -0.889 36.938 38.000 -0.288 0.000 1.065 157 I HN 0.013 nan 8.210 nan 0.000 0.418 158 V N 2.137 121.970 119.914 -0.136 0.000 2.323 158 V HA -0.225 3.885 4.120 -0.017 0.000 0.244 158 V C 3.062 179.094 176.094 -0.103 0.000 1.041 158 V CA 2.208 64.443 62.300 -0.109 0.000 1.025 158 V CB -0.818 30.854 31.823 -0.253 0.000 0.656 158 V HN 0.727 nan 8.190 nan 0.000 0.451 159 S N 0.102 115.747 115.700 -0.091 0.000 2.382 159 S HA -0.117 4.343 4.470 -0.017 0.000 0.228 159 S C 1.934 176.314 174.600 -0.366 0.000 1.027 159 S CA 1.531 59.652 58.200 -0.132 0.000 0.991 159 S CB -0.532 62.657 63.200 -0.019 0.000 0.823 159 S HN 0.513 nan 8.310 nan 0.000 0.469 160 L N 1.284 122.352 121.223 -0.258 0.000 2.209 160 L HA 0.079 4.408 4.340 -0.017 0.000 0.207 160 L C 2.886 179.546 176.870 -0.349 0.000 1.094 160 L CA 1.415 56.105 54.840 -0.252 0.000 0.790 160 L CB -0.507 41.515 42.059 -0.062 0.000 0.932 160 L HN 0.629 nan 8.230 nan 0.000 0.447 161 T N -5.920 108.498 114.554 -0.228 0.000 2.985 161 T HA 0.010 4.350 4.350 -0.017 0.000 0.254 161 T C 0.577 175.366 174.700 0.148 0.000 1.021 161 T CA -0.161 61.960 62.100 0.035 0.000 0.957 161 T CB -0.019 69.042 68.868 0.321 0.000 1.047 161 T HN 0.226 nan 8.240 nan 0.000 0.511 162 Y N -0.150 120.284 120.300 0.223 0.000 4.079 162 Y HA -0.174 4.365 4.550 -0.018 0.000 0.223 162 Y C -0.026 176.021 175.900 0.243 0.000 1.155 162 Y CA 0.101 58.313 58.100 0.187 0.000 1.805 162 Y CB -2.925 35.616 38.460 0.135 0.000 1.571 162 Y HN 0.564 nan 8.280 nan 0.000 0.654 163 F N 0.549 120.657 119.950 0.264 0.000 2.499 163 F HA 0.559 5.077 4.527 -0.015 0.000 0.333 163 F C 0.177 176.206 175.800 0.381 0.000 1.138 163 F CA -0.750 57.424 58.000 0.290 0.000 0.945 163 F CB 1.088 40.227 39.000 0.232 0.000 1.181 163 F HN -0.144 nan 8.300 nan 0.000 0.435 164 T N 7.378 122.053 114.554 0.203 0.000 2.806 164 T HA 0.313 4.653 4.350 -0.017 0.000 0.290 164 T C -2.515 172.374 174.700 0.314 0.000 0.966 164 T CA -1.213 60.980 62.100 0.155 0.000 1.060 164 T CB 1.109 69.987 68.868 0.015 0.000 0.927 164 T HN 0.303 nan 8.240 nan 0.000 0.485 165 P HA 0.143 nan 4.420 nan 0.000 0.267 165 P C 0.261 177.648 177.300 0.145 0.000 1.200 165 P CA -0.125 63.094 63.100 0.198 0.000 0.772 165 P CB 0.459 31.973 31.700 -0.311 0.000 0.855 166 A N 2.607 125.546 122.820 0.199 0.000 1.970 166 A HA 0.105 4.415 4.320 -0.017 0.000 0.216 166 A C 0.694 178.304 177.584 0.042 0.000 1.170 166 A CA 1.423 53.522 52.037 0.103 0.000 0.645 166 A CB -0.123 18.948 19.000 0.119 0.000 0.816 166 A HN 0.419 nan 8.150 nan 0.000 0.447 167 V N -0.047 119.879 119.914 0.019 0.000 2.971 167 V HA 0.403 4.512 4.120 -0.017 0.000 0.309 167 V C -1.443 174.603 176.094 -0.080 0.000 1.130 167 V CA -0.951 61.337 62.300 -0.019 0.000 0.964 167 V CB 2.050 33.870 31.823 -0.005 0.000 1.029 167 V HN 0.402 nan 8.190 nan 0.000 0.427 168 N N 2.747 121.403 118.700 -0.073 0.000 2.491 168 N HA 0.282 5.011 4.740 -0.017 0.000 0.274 168 N C -0.809 174.678 175.510 -0.038 0.000 1.023 168 N CA -0.383 52.610 53.050 -0.095 0.000 0.902 168 N CB 1.817 40.255 38.487 -0.082 0.000 1.267 168 N HN 0.796 nan 8.380 nan 0.000 0.503 169 Q N 4.852 124.637 119.800 -0.026 0.000 2.349 169 Q HA 0.449 4.779 4.340 -0.017 0.000 0.254 169 Q C -0.623 175.455 176.000 0.131 0.000 0.980 169 Q CA -0.526 55.313 55.803 0.059 0.000 0.924 169 Q CB 0.409 29.174 28.738 0.045 0.000 1.209 169 Q HN 0.727 nan 8.270 nan 0.000 0.445 170 I N 0.043 120.659 120.570 0.076 0.000 2.730 170 I HA 0.524 4.684 4.170 -0.017 0.000 0.298 170 I C -0.513 175.286 176.117 -0.531 0.000 1.089 170 I CA -1.228 60.022 61.300 -0.084 0.000 1.041 170 I CB 2.010 39.966 38.000 -0.075 0.000 1.235 170 I HN 0.521 nan 8.210 nan 0.000 0.423 171 E N 4.524 124.166 120.200 -0.930 0.000 2.465 171 E HA 0.296 4.636 4.350 -0.017 0.000 0.260 171 E C -1.528 174.821 176.600 -0.418 0.000 0.980 171 E CA 0.045 55.883 56.400 -0.936 0.000 0.927 171 E CB 0.884 30.282 29.700 -0.503 0.000 0.934 171 E HN 0.637 nan 8.360 nan 0.000 0.459 172 L N 5.272 126.329 121.223 -0.277 0.000 2.641 172 L HA 0.377 4.707 4.340 -0.017 0.000 0.261 172 L C -1.656 175.229 176.870 0.026 0.000 0.926 172 L CA -0.490 54.239 54.840 -0.185 0.000 0.917 172 L CB 1.422 43.417 42.059 -0.106 0.000 1.361 172 L HN 0.888 nan 8.230 nan 0.000 0.417 173 H N 1.613 120.814 119.070 0.219 0.000 2.917 173 H HA 0.462 5.008 4.556 -0.017 0.000 0.299 173 H C -2.891 172.483 175.328 0.077 0.000 1.418 173 H CA -1.576 54.616 56.048 0.241 0.000 1.138 173 H CB 0.501 30.346 29.762 0.137 0.000 1.830 173 H HN 0.056 nan 8.280 nan 0.000 0.514 174 P HA -0.073 nan 4.420 nan 0.000 0.221 174 P C 1.046 178.302 177.300 -0.074 0.000 1.145 174 P CA 1.259 64.098 63.100 -0.435 0.000 0.795 174 P CB 0.271 31.523 31.700 -0.747 0.000 0.775 175 L N -2.325 119.024 121.223 0.210 0.000 2.418 175 L HA 0.041 4.371 4.340 -0.017 0.000 0.218 175 L C 0.948 177.844 176.870 0.044 0.000 1.125 175 L CA 0.417 55.351 54.840 0.157 0.000 0.835 175 L CB -0.084 42.118 42.059 0.238 0.000 0.953 175 L HN -0.006 nan 8.230 nan 0.000 0.454 176 L N 0.629 121.755 121.223 -0.162 0.000 2.470 176 L HA 0.226 4.555 4.340 -0.017 0.000 0.256 176 L C 0.560 177.312 176.870 -0.197 0.000 1.357 176 L CA -0.174 54.505 54.840 -0.268 0.000 0.902 176 L CB 0.361 42.146 42.059 -0.457 0.000 1.121 176 L HN -0.004 nan 8.230 nan 0.000 0.507 177 N N 0.173 118.873 118.700 -0.000 0.000 2.515 177 N HA -0.070 4.660 4.740 -0.017 0.000 0.185 177 N C 0.189 175.718 175.510 0.031 0.000 1.109 177 N CA 0.329 53.472 53.050 0.155 0.000 0.903 177 N CB -0.045 38.645 38.487 0.338 0.000 0.969 177 N HN 0.501 nan 8.380 nan 0.000 0.450 178 Q N -1.675 118.110 119.800 -0.024 0.000 2.481 178 Q HA -0.251 4.078 4.340 -0.017 0.000 0.272 178 Q C 0.964 176.946 176.000 -0.030 0.000 1.157 178 Q CA 0.802 56.581 55.803 -0.041 0.000 0.935 178 Q CB -2.209 26.489 28.738 -0.067 0.000 1.338 178 Q HN 0.677 nan 8.270 nan 0.000 0.494 179 A N 0.310 123.122 122.820 -0.012 0.000 1.883 179 A HA -0.065 4.245 4.320 -0.017 0.000 0.217 179 A C 2.236 179.808 177.584 -0.020 0.000 1.186 179 A CA 2.363 54.391 52.037 -0.016 0.000 0.624 179 A CB -0.543 18.459 19.000 0.003 0.000 0.822 179 A HN 0.711 nan 8.150 nan 0.000 0.444 180 A N -0.875 121.937 122.820 -0.013 0.000 1.877 180 A HA -0.032 4.278 4.320 -0.017 0.000 0.216 180 A C 2.135 179.713 177.584 -0.009 0.000 1.186 180 A CA 1.812 53.843 52.037 -0.011 0.000 0.620 180 A CB -0.580 18.417 19.000 -0.005 0.000 0.822 180 A HN 0.666 nan 8.150 nan 0.000 0.443 181 L N -0.395 120.823 121.223 -0.008 0.000 2.156 181 L HA 0.010 4.340 4.340 -0.017 0.000 0.208 181 L C 2.356 179.223 176.870 -0.005 0.000 1.095 181 L CA 1.501 56.342 54.840 0.002 0.000 0.770 181 L CB -0.631 41.428 42.059 0.001 0.000 0.914 181 L HN 0.321 nan 8.230 nan 0.000 0.439 182 R N -0.459 120.026 120.500 -0.026 0.000 2.091 182 R HA -0.219 4.111 4.340 -0.017 0.000 0.238 182 R C 2.206 178.487 176.300 -0.031 0.000 1.136 182 R CA 1.764 57.842 56.100 -0.037 0.000 0.959 182 R CB -0.301 29.961 30.300 -0.064 0.000 0.856 182 R HN 0.517 nan 8.270 nan 0.000 0.437 183 E N 0.236 120.417 120.200 -0.031 0.000 2.077 183 E HA -0.158 4.182 4.350 -0.017 0.000 0.193 183 E C 1.888 178.463 176.600 -0.042 0.000 0.989 183 E CA 1.199 57.577 56.400 -0.037 0.000 0.800 183 E CB 0.212 29.891 29.700 -0.036 0.000 0.746 183 E HN 0.102 nan 8.360 nan 0.000 0.452 184 V N 1.875 121.776 119.914 -0.021 0.000 2.295 184 V HA -0.269 3.841 4.120 -0.017 0.000 0.246 184 V C 2.053 178.180 176.094 0.055 0.000 1.049 184 V CA 1.845 64.138 62.300 -0.012 0.000 1.024 184 V CB -0.694 31.165 31.823 0.060 0.000 0.648 184 V HN 0.304 nan 8.190 nan 0.000 0.447 185 N N 0.874 119.621 118.700 0.079 0.000 2.036 185 N HA -0.188 4.542 4.740 -0.017 0.000 0.195 185 N C 1.895 177.444 175.510 0.065 0.000 1.037 185 N CA 1.960 55.068 53.050 0.097 0.000 0.855 185 N CB -0.710 37.798 38.487 0.034 0.000 1.033 185 N HN 0.497 nan 8.380 nan 0.000 0.423 186 A N 0.484 123.308 122.820 0.007 0.000 1.933 186 A HA -0.014 4.296 4.320 -0.017 0.000 0.218 186 A C 2.393 179.962 177.584 -0.026 0.000 1.175 186 A CA 1.933 53.963 52.037 -0.012 0.000 0.628 186 A CB -1.205 17.775 19.000 -0.032 0.000 0.814 186 A HN 0.381 nan 8.150 nan 0.000 0.444 187 G N -1.895 106.859 108.800 -0.075 0.000 2.450 187 G HA2 -0.204 3.746 3.960 -0.017 0.000 0.220 187 G HA3 -0.204 3.746 3.960 -0.017 0.000 0.220 187 G C 1.241 176.044 174.900 -0.163 0.000 1.130 187 G CA 1.158 46.161 45.100 -0.161 0.000 0.760 187 G HN 0.572 nan 8.290 nan 0.000 0.557 188 Y N -0.503 119.789 120.300 -0.013 0.000 2.466 188 Y HA 0.201 4.740 4.550 -0.018 0.000 0.272 188 Y C 1.353 177.244 175.900 -0.015 0.000 1.169 188 Y CA -0.301 57.793 58.100 -0.010 0.000 1.285 188 Y CB 0.008 38.460 38.460 -0.014 0.000 1.078 188 Y HN 0.243 nan 8.280 nan 0.000 0.523 189 N N 0.421 119.183 118.700 0.104 0.000 2.780 189 N HA -0.209 4.521 4.740 -0.017 0.000 0.248 189 N C -1.082 174.459 175.510 0.052 0.000 1.102 189 N CA 0.377 53.460 53.050 0.054 0.000 0.697 189 N CB -1.508 37.002 38.487 0.038 0.000 1.028 189 N HN 0.322 nan 8.380 nan 0.000 0.554 190 I N 0.093 120.702 120.570 0.065 0.000 2.359 190 I HA 0.264 4.424 4.170 -0.017 0.000 0.294 190 I C 0.653 176.777 176.117 0.012 0.000 0.987 190 I CA -1.104 60.216 61.300 0.034 0.000 1.225 190 I CB 1.530 39.547 38.000 0.029 0.000 1.366 190 I HN -0.201 nan 8.210 nan 0.000 0.466 191 V N 5.445 125.358 119.914 -0.001 0.000 2.572 191 V HA 0.046 4.156 4.120 -0.017 0.000 0.291 191 V C 0.534 176.617 176.094 -0.019 0.000 1.039 191 V CA 0.040 62.331 62.300 -0.014 0.000 1.055 191 V CB 1.053 32.867 31.823 -0.015 0.000 0.969 191 V HN 0.730 nan 8.190 nan 0.000 0.482 192 T N 5.694 120.231 114.554 -0.028 0.000 2.761 192 T HA 0.210 4.550 4.350 -0.017 0.000 0.296 192 T C -0.002 174.682 174.700 -0.027 0.000 0.934 192 T CA -0.073 62.007 62.100 -0.033 0.000 1.091 192 T CB 0.369 69.206 68.868 -0.051 0.000 0.896 192 T HN 0.766 nan 8.240 nan 0.000 0.515 193 E N 1.939 122.135 120.200 -0.007 0.000 2.129 193 E HA 0.538 4.877 4.350 -0.017 0.000 0.268 193 E C -0.713 175.911 176.600 0.041 0.000 0.900 193 E CA -0.737 55.675 56.400 0.020 0.000 0.755 193 E CB 0.803 30.525 29.700 0.037 0.000 1.117 193 E HN 0.735 nan 8.360 nan 0.000 0.410 194 A N 4.321 127.159 122.820 0.030 0.000 2.328 194 A HA 0.421 4.731 4.320 -0.017 0.000 0.284 194 A C -1.009 176.651 177.584 0.127 0.000 1.160 194 A CA -0.402 51.648 52.037 0.022 0.000 0.818 194 A CB 0.018 19.018 19.000 -0.000 0.000 1.087 194 A HN 0.644 nan 8.150 nan 0.000 0.504 195 Y N -0.167 120.172 120.300 0.065 0.000 2.621 195 Y HA 0.650 5.189 4.550 -0.017 0.000 0.334 195 Y C 0.836 176.823 175.900 0.145 0.000 1.074 195 Y CA -1.217 56.937 58.100 0.090 0.000 1.149 195 Y CB 0.743 39.248 38.460 0.075 0.000 1.302 195 Y HN 1.521 nan 8.280 nan 0.000 0.501 196 G N 1.856 110.894 108.800 0.396 0.000 2.305 196 G HA2 -0.222 3.728 3.960 -0.017 0.000 0.287 196 G HA3 -0.222 3.728 3.960 -0.017 0.000 0.287 196 G C -1.514 173.518 174.900 0.221 0.000 1.036 196 G CA 0.088 45.359 45.100 0.286 0.000 0.887 196 G HN 0.693 nan 8.290 nan 0.000 0.505 197 P HA -0.023 nan 4.420 nan 0.000 0.226 197 P C 1.669 179.045 177.300 0.127 0.000 1.153 197 P CA 0.702 63.923 63.100 0.202 0.000 0.777 197 P CB 0.112 31.914 31.700 0.169 0.000 0.794 198 L N -1.600 119.645 121.223 0.036 0.000 2.607 198 L HA 0.314 4.643 4.340 -0.017 0.000 0.228 198 L C 1.136 177.880 176.870 -0.211 0.000 1.123 198 L CA 0.346 55.153 54.840 -0.055 0.000 0.890 198 L CB -0.933 41.099 42.059 -0.044 0.000 1.103 198 L HN 0.022 nan 8.230 nan 0.000 0.468 199 G N 1.588 110.203 108.800 -0.308 0.000 2.350 199 G HA2 -0.270 3.679 3.960 -0.017 0.000 0.298 199 G HA3 -0.270 3.679 3.960 -0.017 0.000 0.298 199 G C 0.812 175.137 174.900 -0.959 0.000 1.037 199 G CA 0.676 45.290 45.100 -0.810 0.000 1.074 199 G HN 0.856 nan 8.290 nan 0.000 0.511 200 V N -3.979 115.638 119.914 -0.495 0.000 3.883 200 V HA -0.075 4.035 4.120 -0.017 0.000 0.217 200 V C 2.194 178.127 176.094 -0.269 0.000 0.472 200 V CA 2.272 64.376 62.300 -0.325 0.000 0.955 200 V CB -1.576 30.066 31.823 -0.301 0.000 1.038 200 V HN 2.702 nan 8.190 nan 0.000 1.215 201 G N -0.100 108.553 108.800 -0.244 0.000 2.225 201 G HA2 -0.348 3.602 3.960 -0.017 0.000 0.254 201 G HA3 -0.348 3.602 3.960 -0.017 0.000 0.254 201 G C 0.730 175.527 174.900 -0.172 0.000 0.988 201 G CA 0.785 45.787 45.100 -0.163 0.000 0.625 201 G HN 0.910 nan 8.290 nan 0.000 0.527 202 R N -0.077 120.261 120.500 -0.271 0.000 2.189 202 R HA 0.245 4.575 4.340 -0.017 0.000 0.223 202 R C 2.298 178.534 176.300 -0.108 0.000 1.092 202 R CA 1.140 57.124 56.100 -0.194 0.000 0.989 202 R CB -0.231 29.917 30.300 -0.254 0.000 0.876 202 R HN 0.491 nan 8.270 nan 0.000 0.457 203 L N 0.530 121.670 121.223 -0.138 0.000 2.492 203 L HA 0.001 4.331 4.340 -0.017 0.000 0.223 203 L C 1.831 178.692 176.870 -0.015 0.000 1.132 203 L CA 0.308 55.119 54.840 -0.050 0.000 0.850 203 L CB -0.169 41.829 42.059 -0.102 0.000 0.966 203 L HN 0.186 nan 8.230 nan 0.000 0.454 204 L N 0.568 121.768 121.223 -0.039 0.000 2.265 204 L HA -0.175 4.155 4.340 -0.017 0.000 0.215 204 L C 1.477 178.346 176.870 -0.002 0.000 1.117 204 L CA 1.009 55.837 54.840 -0.021 0.000 0.782 204 L CB -0.398 41.642 42.059 -0.032 0.000 0.914 204 L HN 0.455 nan 8.230 nan 0.000 0.441 205 D N -3.271 117.132 120.400 0.004 0.000 2.440 205 D HA -0.064 4.565 4.640 -0.017 0.000 0.216 205 D C 0.745 177.057 176.300 0.019 0.000 1.150 205 D CA -0.394 53.608 54.000 0.004 0.000 0.832 205 D CB -0.407 40.383 40.800 -0.017 0.000 0.992 205 D HN 0.125 nan 8.370 nan 0.000 0.502 206 H N 2.557 121.603 119.070 -0.040 0.000 3.004 206 H HA 0.046 4.593 4.556 -0.016 0.000 0.316 206 H C -1.383 173.924 175.328 -0.035 0.000 1.014 206 H CA -0.777 55.249 56.048 -0.036 0.000 1.454 206 H CB 1.581 31.315 29.762 -0.047 0.000 1.472 206 H HN -0.056 nan 8.280 nan 0.000 0.571 207 P HA -0.123 nan 4.420 nan 0.000 0.220 207 P C 1.091 178.456 177.300 0.108 0.000 1.148 207 P CA 1.465 64.563 63.100 -0.004 0.000 0.803 207 P CB 0.106 31.752 31.700 -0.090 0.000 0.782 208 A N -0.000 122.999 122.820 0.299 0.000 1.930 208 A HA -0.088 4.222 4.320 -0.017 0.000 0.217 208 A C 2.437 180.068 177.584 0.079 0.000 1.175 208 A CA 1.630 53.770 52.037 0.173 0.000 0.627 208 A CB -1.529 17.559 19.000 0.147 0.000 0.815 208 A HN 0.068 nan 8.150 nan 0.000 0.443 209 V N 0.516 120.482 119.914 0.087 0.000 2.323 209 V HA -0.213 3.897 4.120 -0.017 0.000 0.244 209 V C 3.021 179.133 176.094 0.030 0.000 1.041 209 V CA 2.395 64.699 62.300 0.007 0.000 1.025 209 V CB -1.410 30.402 31.823 -0.019 0.000 0.656 209 V HN 0.827 nan 8.190 nan 0.000 0.451 210 T N -0.918 113.662 114.554 0.044 0.000 2.867 210 T HA -0.109 4.231 4.350 -0.017 0.000 0.268 210 T C 1.901 176.614 174.700 0.022 0.000 1.057 210 T CA 1.453 63.567 62.100 0.023 0.000 1.136 210 T CB -0.409 68.468 68.868 0.014 0.000 0.874 210 T HN 0.439 nan 8.240 nan 0.000 0.466 211 A N 1.593 124.431 122.820 0.030 0.000 1.902 211 A HA 0.138 4.448 4.320 -0.017 0.000 0.217 211 A C 2.381 179.987 177.584 0.036 0.000 1.181 211 A CA 1.374 53.425 52.037 0.025 0.000 0.623 211 A CB -0.786 18.229 19.000 0.026 0.000 0.818 211 A HN 0.602 nan 8.150 nan 0.000 0.443 212 I N -0.364 120.240 120.570 0.056 0.000 2.315 212 I HA -0.225 3.934 4.170 -0.017 0.000 0.248 212 I C 2.943 179.143 176.117 0.138 0.000 1.117 212 I CA 0.858 62.225 61.300 0.111 0.000 1.404 212 I CB -0.323 37.747 38.000 0.115 0.000 1.071 212 I HN 0.351 nan 8.210 nan 0.000 0.419 213 A N 0.722 123.580 122.820 0.062 0.000 1.877 213 A HA -0.240 4.070 4.320 -0.017 0.000 0.216 213 A C 2.223 179.812 177.584 0.008 0.000 1.186 213 A CA 1.797 53.843 52.037 0.015 0.000 0.620 213 A CB -0.635 18.359 19.000 -0.011 0.000 0.822 213 A HN 0.427 nan 8.150 nan 0.000 0.443 214 E N -0.343 119.861 120.200 0.005 0.000 2.110 214 E HA -0.123 4.217 4.350 -0.017 0.000 0.193 214 E C 2.297 178.886 176.600 -0.019 0.000 0.988 214 E CA 0.894 57.288 56.400 -0.010 0.000 0.804 214 E CB -0.301 29.393 29.700 -0.009 0.000 0.745 214 E HN 0.627 nan 8.360 nan 0.000 0.458 215 A N 1.125 123.937 122.820 -0.014 0.000 1.908 215 A HA -0.203 4.107 4.320 -0.017 0.000 0.218 215 A C 1.802 179.295 177.584 -0.151 0.000 1.181 215 A CA 1.383 53.375 52.037 -0.075 0.000 0.627 215 A CB -0.554 18.400 19.000 -0.077 0.000 0.818 215 A HN 0.293 nan 8.150 nan 0.000 0.445 216 H N -1.483 117.544 119.070 -0.073 0.000 2.551 216 H HA 0.179 4.725 4.556 -0.018 0.000 0.266 216 H C 1.615 176.842 175.328 -0.167 0.000 0.964 216 H CA 0.696 56.668 56.048 -0.126 0.000 1.180 216 H CB 0.070 29.696 29.762 -0.225 0.000 1.408 216 H HN 0.638 nan 8.280 nan 0.000 0.563 217 G N 1.678 110.453 108.800 -0.041 0.000 2.221 217 G HA2 -0.258 3.691 3.960 -0.017 0.000 0.265 217 G HA3 -0.258 3.691 3.960 -0.017 0.000 0.265 217 G C 0.182 175.004 174.900 -0.130 0.000 1.041 217 G CA 0.155 45.213 45.100 -0.070 0.000 0.807 217 G HN 0.191 nan 8.290 nan 0.000 0.502 218 R N -0.676 119.715 120.500 -0.182 0.000 2.960 218 R HA 0.774 5.104 4.340 -0.017 0.000 0.249 218 R C 0.722 176.933 176.300 -0.147 0.000 1.192 218 R CA 0.033 55.970 56.100 -0.272 0.000 1.035 218 R CB 0.130 30.035 30.300 -0.659 0.000 1.234 218 R HN 0.491 nan 8.270 nan 0.000 0.493 219 T N -2.546 111.940 114.554 -0.113 0.000 2.899 219 T HA 0.384 4.723 4.350 -0.017 0.000 0.284 219 T C 1.393 176.077 174.700 -0.027 0.000 1.004 219 T CA -0.120 61.950 62.100 -0.049 0.000 1.043 219 T CB 1.428 70.282 68.868 -0.022 0.000 1.013 219 T HN 0.524 nan 8.240 nan 0.000 0.518 220 A N 1.685 124.498 122.820 -0.011 0.000 1.917 220 A HA 0.083 4.393 4.320 -0.017 0.000 0.219 220 A C 2.659 180.252 177.584 0.015 0.000 1.182 220 A CA 2.145 54.183 52.037 0.001 0.000 0.633 220 A CB -1.608 17.392 19.000 -0.001 0.000 0.819 220 A HN 1.313 nan 8.150 nan 0.000 0.448 221 A N -0.891 121.938 122.820 0.016 0.000 1.908 221 A HA -0.250 4.059 4.320 -0.017 0.000 0.218 221 A C 2.134 179.754 177.584 0.060 0.000 1.181 221 A CA 1.796 53.852 52.037 0.031 0.000 0.627 221 A CB -0.634 18.383 19.000 0.028 0.000 0.818 221 A HN 0.671 nan 8.150 nan 0.000 0.445 222 Q N -0.625 119.217 119.800 0.071 0.000 2.084 222 Q HA -0.116 4.214 4.340 -0.017 0.000 0.202 222 Q C 2.159 178.303 176.000 0.240 0.000 0.978 222 Q CA 1.599 57.493 55.803 0.151 0.000 0.844 222 Q CB -0.354 28.476 28.738 0.154 0.000 0.898 222 Q HN 0.505 nan 8.270 nan 0.000 0.426 223 V N 1.065 121.082 119.914 0.173 0.000 2.295 223 V HA -0.272 3.837 4.120 -0.017 0.000 0.246 223 V C 2.182 178.363 176.094 0.145 0.000 1.049 223 V CA 1.595 64.002 62.300 0.179 0.000 1.024 223 V CB -0.480 31.395 31.823 0.087 0.000 0.648 223 V HN 0.342 nan 8.190 nan 0.000 0.447 224 L N -0.894 120.387 121.223 0.096 0.000 2.046 224 L HA -0.185 4.145 4.340 -0.017 0.000 0.208 224 L C 2.341 179.332 176.870 0.202 0.000 1.077 224 L CA 1.489 56.397 54.840 0.114 0.000 0.747 224 L CB -0.444 41.647 42.059 0.053 0.000 0.896 224 L HN 0.301 nan 8.230 nan 0.000 0.432 225 L N -1.009 120.285 121.223 0.117 0.000 2.072 225 L HA -0.152 4.178 4.340 -0.017 0.000 0.205 225 L C 2.749 179.611 176.870 -0.013 0.000 1.079 225 L CA 0.721 55.597 54.840 0.059 0.000 0.752 225 L CB -0.407 41.657 42.059 0.008 0.000 0.906 225 L HN 0.161 nan 8.230 nan 0.000 0.436 226 R N -0.054 120.417 120.500 -0.049 0.000 2.081 226 R HA -0.246 4.084 4.340 -0.017 0.000 0.235 226 R C 2.083 178.340 176.300 -0.072 0.000 1.131 226 R CA 1.657 57.633 56.100 -0.208 0.000 0.960 226 R CB -0.843 29.202 30.300 -0.425 0.000 0.856 226 R HN 0.441 nan 8.270 nan 0.000 0.436 227 W N 0.110 121.342 121.300 -0.114 0.000 2.335 227 W HA -0.178 4.477 4.660 -0.007 0.000 0.311 227 W C 2.347 178.822 176.519 -0.073 0.000 1.213 227 W CA 2.084 59.383 57.345 -0.076 0.000 1.274 227 W CB -0.897 28.540 29.460 -0.037 0.000 1.148 227 W HN 0.119 nan 8.180 nan 0.000 0.498 228 S N 0.226 115.888 115.700 -0.063 0.000 2.368 228 S HA -0.211 4.249 4.470 -0.017 0.000 0.225 228 S C 1.898 176.329 174.600 -0.282 0.000 1.030 228 S CA 1.791 59.800 58.200 -0.317 0.000 0.999 228 S CB -0.552 62.629 63.200 -0.032 0.000 0.844 228 S HN 0.344 nan 8.310 nan 0.000 0.459 229 I N 1.182 121.639 120.570 -0.189 0.000 2.208 229 I HA -0.229 3.931 4.170 -0.017 0.000 0.245 229 I C 2.633 178.638 176.117 -0.186 0.000 1.097 229 I CA 1.356 62.556 61.300 -0.166 0.000 1.363 229 I CB -0.307 37.578 38.000 -0.191 0.000 1.051 229 I HN 0.389 nan 8.210 nan 0.000 0.413 230 Q N 0.179 119.841 119.800 -0.229 0.000 2.297 230 Q HA -0.082 4.247 4.340 -0.017 0.000 0.204 230 Q C 2.160 178.008 176.000 -0.253 0.000 0.962 230 Q CA 0.874 56.552 55.803 -0.208 0.000 0.879 230 Q CB 0.054 28.689 28.738 -0.172 0.000 0.947 230 Q HN 0.570 nan 8.270 nan 0.000 0.462 231 L N -0.960 120.033 121.223 -0.383 0.000 2.551 231 L HA 0.019 4.348 4.340 -0.017 0.000 0.228 231 L C 1.231 177.963 176.870 -0.231 0.000 1.153 231 L CA 0.665 55.285 54.840 -0.368 0.000 0.851 231 L CB -0.192 41.531 42.059 -0.560 0.000 0.959 231 L HN 0.413 nan 8.230 nan 0.000 0.451 232 G N -0.427 108.262 108.800 -0.185 0.000 2.141 232 G HA2 -0.229 3.720 3.960 -0.017 0.000 0.231 232 G HA3 -0.229 3.720 3.960 -0.017 0.000 0.231 232 G C 0.033 174.868 174.900 -0.109 0.000 0.984 232 G CA -0.294 44.733 45.100 -0.123 0.000 0.660 232 G HN 0.338 nan 8.290 nan 0.000 0.525 233 N N -0.138 118.481 118.700 -0.135 0.000 2.513 233 N HA 0.446 5.175 4.740 -0.017 0.000 0.274 233 N C 0.454 175.930 175.510 -0.057 0.000 1.189 233 N CA -0.219 52.772 53.050 -0.099 0.000 0.975 233 N CB 1.629 40.045 38.487 -0.119 0.000 1.157 233 N HN 0.080 nan 8.380 nan 0.000 0.465 234 V N 1.599 121.494 119.914 -0.032 0.000 2.530 234 V HA 0.175 4.285 4.120 -0.017 0.000 0.282 234 V C 0.182 176.286 176.094 0.016 0.000 1.048 234 V CA -0.460 61.837 62.300 -0.005 0.000 0.997 234 V CB 1.211 33.032 31.823 -0.004 0.000 0.987 234 V HN 0.279 nan 8.190 nan 0.000 0.477 235 V N 6.283 126.218 119.914 0.036 0.000 2.409 235 V HA 0.443 4.553 4.120 -0.017 0.000 0.291 235 V C -0.207 175.947 176.094 0.100 0.000 1.020 235 V CA -0.575 61.760 62.300 0.059 0.000 0.848 235 V CB 1.653 33.500 31.823 0.039 0.000 0.990 235 V HN 0.568 nan 8.190 nan 0.000 0.430 236 I N 4.946 125.593 120.570 0.128 0.000 2.307 236 I HA 0.438 4.598 4.170 -0.017 0.000 0.289 236 I C 0.647 176.859 176.117 0.158 0.000 1.021 236 I CA 0.316 61.706 61.300 0.151 0.000 1.224 236 I CB 1.230 39.320 38.000 0.151 0.000 1.376 236 I HN 0.771 nan 8.210 nan 0.000 0.470 237 S N 7.436 123.233 115.700 0.162 0.000 2.739 237 S HA 0.858 5.317 4.470 -0.017 0.000 0.306 237 S C -0.345 174.313 174.600 0.096 0.000 1.115 237 S CA -0.872 57.409 58.200 0.135 0.000 0.985 237 S CB 3.090 66.376 63.200 0.144 0.000 1.133 237 S HN 0.669 nan 8.310 nan 0.000 0.541 238 R N -0.270 120.265 120.500 0.058 0.000 2.626 238 R HA 0.620 4.950 4.340 -0.017 0.000 0.274 238 R C -1.703 174.597 176.300 -0.001 0.000 1.031 238 R CA -0.205 55.899 56.100 0.006 0.000 0.898 238 R CB 1.995 32.287 30.300 -0.014 0.000 1.222 238 R HN 0.862 nan 8.270 nan 0.000 0.455 239 S N 1.542 117.226 115.700 -0.026 0.000 2.556 239 S HA 0.588 5.048 4.470 -0.017 0.000 0.271 239 S C -0.341 174.234 174.600 -0.042 0.000 1.135 239 S CA 0.028 58.214 58.200 -0.023 0.000 0.858 239 S CB 1.897 65.095 63.200 -0.003 0.000 1.114 239 S HN 0.725 nan 8.310 nan 0.000 0.468 240 A N 2.527 125.327 122.820 -0.033 0.000 2.238 240 A HA 0.310 4.620 4.320 -0.017 0.000 0.210 240 A C 0.707 178.274 177.584 -0.027 0.000 1.179 240 A CA -0.009 52.008 52.037 -0.034 0.000 0.827 240 A CB -0.364 18.619 19.000 -0.029 0.000 0.856 240 A HN 0.713 nan 8.150 nan 0.000 0.488 241 N N 0.257 118.946 118.700 -0.019 0.000 2.425 241 N HA 0.237 4.967 4.740 -0.017 0.000 0.268 241 N C -2.376 173.131 175.510 -0.004 0.000 0.991 241 N CA -1.667 51.377 53.050 -0.009 0.000 0.931 241 N CB 1.821 40.307 38.487 -0.003 0.000 1.130 241 N HN -0.170 nan 8.380 nan 0.000 0.493 242 P HA -0.135 nan 4.420 nan 0.000 0.216 242 P C 0.857 178.173 177.300 0.027 0.000 1.153 242 P CA 1.202 64.305 63.100 0.006 0.000 0.858 242 P CB 0.476 32.180 31.700 0.007 0.000 0.789 243 E N -0.681 119.535 120.200 0.026 0.000 2.072 243 E HA -0.100 4.240 4.350 -0.017 0.000 0.190 243 E C 2.122 178.750 176.600 0.047 0.000 0.982 243 E CA 0.980 57.401 56.400 0.036 0.000 0.803 243 E CB -0.397 29.319 29.700 0.026 0.000 0.755 243 E HN 0.305 nan 8.360 nan 0.000 0.453 244 R N 0.247 120.769 120.500 0.037 0.000 2.115 244 R HA 0.005 4.335 4.340 -0.017 0.000 0.230 244 R C 2.539 178.883 176.300 0.075 0.000 1.111 244 R CA 0.676 56.803 56.100 0.045 0.000 0.976 244 R CB -0.280 30.036 30.300 0.026 0.000 0.870 244 R HN 0.168 nan 8.270 nan 0.000 0.445 245 I N 0.767 121.377 120.570 0.067 0.000 2.127 245 I HA -0.300 3.860 4.170 -0.017 0.000 0.241 245 I C 2.621 178.887 176.117 0.250 0.000 1.075 245 I CA 1.458 62.818 61.300 0.101 0.000 1.334 245 I CB -0.404 37.580 38.000 -0.027 0.000 1.040 245 I HN 0.181 nan 8.210 nan 0.000 0.405 246 A N 0.456 123.386 122.820 0.183 0.000 1.940 246 A HA -0.253 4.057 4.320 -0.017 0.000 0.219 246 A C 2.477 180.149 177.584 0.146 0.000 1.176 246 A CA 2.282 54.432 52.037 0.188 0.000 0.631 246 A CB -0.905 18.167 19.000 0.121 0.000 0.814 246 A HN 0.549 nan 8.150 nan 0.000 0.446 247 S N 0.213 115.982 115.700 0.114 0.000 2.423 247 S HA -0.148 4.312 4.470 -0.017 0.000 0.231 247 S C 1.526 176.183 174.600 0.096 0.000 1.014 247 S CA 1.340 59.593 58.200 0.088 0.000 0.965 247 S CB -0.582 62.656 63.200 0.063 0.000 0.785 247 S HN 0.542 nan 8.310 nan 0.000 0.495 248 N N 1.167 119.947 118.700 0.133 0.000 2.457 248 N HA 0.113 4.842 4.740 -0.017 0.000 0.180 248 N C 1.321 176.882 175.510 0.084 0.000 1.050 248 N CA 0.511 53.640 53.050 0.132 0.000 0.906 248 N CB -0.465 38.139 38.487 0.196 0.000 0.968 248 N HN 0.378 nan 8.380 nan 0.000 0.445 249 L N 0.629 121.889 121.223 0.061 0.000 2.341 249 L HA 0.084 4.414 4.340 -0.017 0.000 0.214 249 L C 0.212 177.114 176.870 0.054 0.000 1.115 249 L CA 0.995 55.791 54.840 -0.075 0.000 0.820 249 L CB -0.147 41.785 42.059 -0.212 0.000 0.944 249 L HN -0.131 nan 8.230 nan 0.000 0.452 250 D N -0.277 120.162 120.400 0.066 0.000 2.713 250 D HA 0.106 4.736 4.640 -0.017 0.000 0.229 250 D C 0.484 176.819 176.300 0.059 0.000 1.136 250 D CA 0.274 54.333 54.000 0.099 0.000 1.010 250 D CB -0.028 40.831 40.800 0.098 0.000 1.084 250 D HN 0.132 nan 8.370 nan 0.000 0.495 251 V N -0.603 119.230 119.914 -0.135 0.000 3.017 251 V HA 0.402 4.512 4.120 -0.017 0.000 0.354 251 V C 0.200 175.777 176.094 -0.862 0.000 1.389 251 V CA -0.457 61.596 62.300 -0.411 0.000 1.163 251 V CB -1.041 30.490 31.823 -0.488 0.000 1.178 251 V HN 0.072 nan 8.190 nan 0.000 0.547 252 F N 0.924 120.828 119.950 -0.076 0.000 2.688 252 F HA 0.602 5.114 4.527 -0.024 0.000 0.310 252 F C 2.047 177.819 175.800 -0.047 0.000 1.098 252 F CA 0.427 58.363 58.000 -0.106 0.000 1.228 252 F CB 0.753 39.708 39.000 -0.076 0.000 1.042 252 F HN 0.273 nan 8.300 nan 0.000 0.557 253 G N 0.018 108.908 108.800 0.150 0.000 2.939 253 G HA2 0.212 4.162 3.960 -0.017 0.000 0.210 253 G HA3 0.212 4.162 3.960 -0.017 0.000 0.210 253 G C 0.069 175.138 174.900 0.282 0.000 1.160 253 G CA 0.245 45.472 45.100 0.212 0.000 0.770 253 G HN 0.303 nan 8.290 nan 0.000 0.543 254 F N -1.843 118.107 119.950 0.000 0.000 2.711 254 F HA 0.832 5.354 4.527 -0.010 0.000 0.313 254 F C -1.204 174.569 175.800 -0.045 0.000 1.141 254 F CA -1.753 56.243 58.000 -0.006 0.000 0.941 254 F CB 1.602 40.589 39.000 -0.022 0.000 1.349 254 F HN -0.075 nan 8.300 nan 0.000 0.464 255 E N 1.463 121.630 120.200 -0.055 0.000 2.272 255 E HA 0.531 4.871 4.350 -0.017 0.000 0.269 255 E C -1.639 174.980 176.600 0.032 0.000 0.877 255 E CA -0.783 55.525 56.400 -0.153 0.000 0.755 255 E CB 2.062 31.739 29.700 -0.038 0.000 1.192 255 E HN 0.792 nan 8.360 nan 0.000 0.422 256 L N 3.060 124.261 121.223 -0.036 0.000 2.439 256 L HA 0.266 4.595 4.340 -0.017 0.000 0.269 256 L C 0.903 177.868 176.870 0.158 0.000 1.179 256 L CA -0.346 54.566 54.840 0.119 0.000 0.828 256 L CB 0.609 42.733 42.059 0.110 0.000 1.106 256 L HN 0.714 nan 8.230 nan 0.000 0.467 257 T N -0.821 113.865 114.554 0.220 0.000 2.788 257 T HA 0.318 4.657 4.350 -0.017 0.000 0.287 257 T C 1.161 175.925 174.700 0.107 0.000 1.007 257 T CA -0.163 62.022 62.100 0.141 0.000 1.005 257 T CB 1.436 70.380 68.868 0.127 0.000 1.012 257 T HN 0.645 nan 8.240 nan 0.000 0.530 258 A N 0.745 123.610 122.820 0.076 0.000 1.933 258 A HA -0.070 4.240 4.320 -0.017 0.000 0.218 258 A C 2.017 179.645 177.584 0.073 0.000 1.175 258 A CA 1.679 53.755 52.037 0.065 0.000 0.628 258 A CB -1.061 17.966 19.000 0.045 0.000 0.814 258 A HN 0.898 nan 8.150 nan 0.000 0.444 259 D N -0.181 120.260 120.400 0.068 0.000 2.117 259 D HA -0.134 4.496 4.640 -0.017 0.000 0.197 259 D C 1.936 178.282 176.300 0.077 0.000 0.987 259 D CA 1.592 55.630 54.000 0.062 0.000 0.829 259 D CB -0.357 40.473 40.800 0.050 0.000 0.961 259 D HN 0.672 nan 8.370 nan 0.000 0.460 260 E N -0.239 120.022 120.200 0.103 0.000 2.072 260 E HA -0.093 4.246 4.350 -0.017 0.000 0.191 260 E C 2.185 178.865 176.600 0.134 0.000 0.985 260 E CA 0.569 57.040 56.400 0.119 0.000 0.801 260 E CB 0.006 29.811 29.700 0.175 0.000 0.750 260 E HN 0.155 nan 8.360 nan 0.000 0.452 261 M N 0.632 120.334 119.600 0.170 0.000 2.106 261 M HA -0.216 4.254 4.480 -0.017 0.000 0.259 261 M C 2.281 178.702 176.300 0.203 0.000 1.068 261 M CA 1.560 57.008 55.300 0.246 0.000 1.100 261 M CB -0.872 31.831 32.600 0.173 0.000 1.351 261 M HN 0.157 nan 8.290 nan 0.000 0.404 262 E N -0.261 120.013 120.200 0.123 0.000 2.077 262 E HA -0.155 4.184 4.350 -0.017 0.000 0.193 262 E C 1.764 178.405 176.600 0.067 0.000 0.989 262 E CA 1.787 58.242 56.400 0.091 0.000 0.800 262 E CB 0.162 29.900 29.700 0.063 0.000 0.746 262 E HN 0.437 nan 8.360 nan 0.000 0.452 263 T N 1.326 115.908 114.554 0.048 0.000 2.684 263 T HA -0.150 4.189 4.350 -0.017 0.000 0.267 263 T C 1.838 176.510 174.700 -0.047 0.000 1.036 263 T CA 1.270 63.376 62.100 0.010 0.000 1.148 263 T CB -0.172 68.703 68.868 0.011 0.000 0.863 263 T HN 0.165 nan 8.240 nan 0.000 0.436 264 L N 0.957 122.128 121.223 -0.087 0.000 2.156 264 L HA -0.003 4.327 4.340 -0.017 0.000 0.208 264 L C 2.259 179.000 176.870 -0.214 0.000 1.095 264 L CA 0.691 55.335 54.840 -0.327 0.000 0.770 264 L CB -0.472 41.178 42.059 -0.681 0.000 0.914 264 L HN 0.169 nan 8.230 nan 0.000 0.439 265 N N 0.376 119.137 118.700 0.101 0.000 2.512 265 N HA -0.067 4.663 4.740 -0.017 0.000 0.183 265 N C 1.622 177.180 175.510 0.080 0.000 1.073 265 N CA 1.054 54.228 53.050 0.208 0.000 0.911 265 N CB -0.035 38.591 38.487 0.232 0.000 0.964 265 N HN 0.297 nan 8.380 nan 0.000 0.447 266 G N -0.722 108.089 108.800 0.018 0.000 3.088 266 G HA2 0.123 4.073 3.960 -0.017 0.000 0.217 266 G HA3 0.123 4.073 3.960 -0.017 0.000 0.217 266 G C 1.086 175.978 174.900 -0.012 0.000 1.159 266 G CA -0.155 44.951 45.100 0.010 0.000 0.760 266 G HN 0.216 nan 8.290 nan 0.000 0.550 267 L N 0.015 121.205 121.223 -0.054 0.000 2.607 267 L HA 0.201 4.530 4.340 -0.017 0.000 0.228 267 L C 0.629 177.480 176.870 -0.032 0.000 1.123 267 L CA -0.284 54.514 54.840 -0.069 0.000 0.890 267 L CB 0.226 42.162 42.059 -0.204 0.000 1.103 267 L HN 0.093 nan 8.230 nan 0.000 0.468 268 D N 2.026 122.419 120.400 -0.012 0.000 2.487 268 D HA -0.074 4.556 4.640 -0.017 0.000 0.243 268 D C -0.125 176.178 176.300 0.005 0.000 1.154 268 D CA 0.575 54.577 54.000 0.002 0.000 0.876 268 D CB 1.178 41.986 40.800 0.014 0.000 1.161 268 D HN 0.292 nan 8.370 nan 0.000 0.478 269 D N 1.633 122.035 120.400 0.003 0.000 2.562 269 D HA 0.140 4.770 4.640 -0.017 0.000 0.246 269 D C 1.131 177.421 176.300 -0.017 0.000 1.347 269 D CA 0.227 54.227 54.000 -0.001 0.000 0.800 269 D CB -0.138 40.667 40.800 0.009 0.000 1.111 269 D HN 0.571 nan 8.370 nan 0.000 0.508 270 G N 0.368 109.153 108.800 -0.025 0.000 2.153 270 G HA2 -0.279 3.671 3.960 -0.017 0.000 0.252 270 G HA3 -0.279 3.671 3.960 -0.017 0.000 0.252 270 G C 0.300 175.159 174.900 -0.068 0.000 0.994 270 G CA 0.458 45.533 45.100 -0.042 0.000 0.698 270 G HN 0.425 nan 8.290 nan 0.000 0.521 271 T N 1.430 115.934 114.554 -0.084 0.000 2.769 271 T HA 0.413 4.753 4.350 -0.017 0.000 0.293 271 T C 0.772 175.319 174.700 -0.255 0.000 0.931 271 T CA 0.170 62.144 62.100 -0.210 0.000 1.139 271 T CB 0.524 69.212 68.868 -0.301 0.000 0.881 271 T HN 0.405 nan 8.240 nan 0.000 0.532 272 R N 2.668 123.010 120.500 -0.263 0.000 2.295 272 R HA 0.320 4.650 4.340 -0.017 0.000 0.324 272 R C 0.012 176.156 176.300 -0.260 0.000 0.968 272 R CA -0.486 55.518 56.100 -0.160 0.000 0.837 272 R CB 0.760 31.037 30.300 -0.038 0.000 1.133 272 R HN 0.581 nan 8.270 nan 0.000 0.450 273 F N 0.956 120.982 119.950 0.128 0.000 2.664 273 F HA 0.182 4.698 4.527 -0.018 0.000 0.296 273 F C 0.883 176.740 175.800 0.095 0.000 1.125 273 F CA 0.185 58.230 58.000 0.075 0.000 1.444 273 F CB 0.151 39.171 39.000 0.033 0.000 1.114 273 F HN 0.184 nan 8.300 nan 0.000 0.576 274 R N -0.209 120.465 120.500 0.290 0.000 2.782 274 R HA 0.444 4.773 4.340 -0.017 0.000 0.258 274 R C -2.435 173.952 176.300 0.145 0.000 1.055 274 R CA -2.181 54.078 56.100 0.265 0.000 1.065 274 R CB -0.198 30.391 30.300 0.482 0.000 1.172 274 R HN -0.245 nan 8.270 nan 0.000 0.510 275 P HA -0.048 nan 4.420 nan 0.000 0.269 275 P C -0.886 176.433 177.300 0.031 0.000 1.217 275 P CA 0.086 63.032 63.100 -0.257 0.000 0.783 275 P CB 0.401 31.360 31.700 -1.234 0.000 0.898 276 D N 2.365 122.768 120.400 0.004 0.000 2.339 276 D HA 0.088 4.718 4.640 -0.017 0.000 0.241 276 D C -1.453 174.961 176.300 0.190 0.000 1.183 276 D CA -2.189 51.877 54.000 0.111 0.000 0.859 276 D CB 0.680 41.512 40.800 0.053 0.000 1.067 276 D HN 0.158 nan 8.370 nan 0.000 0.484 277 P HA -0.070 nan 4.420 nan 0.000 0.230 277 P C 0.930 178.337 177.300 0.178 0.000 1.158 277 P CA 0.406 63.747 63.100 0.401 0.000 0.769 277 P CB 0.250 32.199 31.700 0.414 0.000 0.807 278 A N 0.329 123.216 122.820 0.111 0.000 2.015 278 A HA -0.114 4.196 4.320 -0.017 0.000 0.219 278 A C 2.147 179.759 177.584 0.047 0.000 1.163 278 A CA 2.444 54.515 52.037 0.056 0.000 0.646 278 A CB -1.292 17.733 19.000 0.040 0.000 0.806 278 A HN 0.402 nan 8.150 nan 0.000 0.448 279 T N -5.807 108.784 114.554 0.062 0.000 3.098 279 T HA 0.156 4.495 4.350 -0.017 0.000 0.246 279 T C 0.711 175.431 174.700 0.034 0.000 0.983 279 T CA 0.089 62.213 62.100 0.039 0.000 1.094 279 T CB -0.582 68.307 68.868 0.035 0.000 1.035 279 T HN 0.145 nan 8.240 nan 0.000 0.456 280 Y N 4.122 124.351 120.300 -0.118 0.000 2.969 280 Y HA 0.197 4.736 4.550 -0.017 0.000 0.339 280 Y C 1.425 177.185 175.900 -0.234 0.000 1.272 280 Y CA 0.651 58.601 58.100 -0.250 0.000 1.577 280 Y CB 0.631 38.797 38.460 -0.490 0.000 1.234 280 Y HN 0.424 nan 8.280 nan 0.000 0.590 281 T N 1.634 115.768 114.554 -0.700 0.000 3.091 281 T HA 0.422 4.762 4.350 -0.017 0.000 0.277 281 T C 0.764 175.021 174.700 -0.737 0.000 0.996 281 T CA 0.094 61.875 62.100 -0.531 0.000 0.897 281 T CB -0.296 68.409 68.868 -0.273 0.000 1.109 281 T HN 0.708 nan 8.240 nan 0.000 0.534 282 G N 0.880 108.774 108.800 -1.511 0.000 2.574 282 G HA2 0.617 4.566 3.960 -0.017 0.000 0.248 282 G HA3 0.617 4.566 3.960 -0.017 0.000 0.248 282 G C -0.650 173.736 174.900 -0.856 0.000 1.422 282 G CA -0.419 44.016 45.100 -1.108 0.000 1.051 282 G HN 0.425 nan 8.290 nan 0.000 0.560 283 S N 0.000 115.479 115.700 -0.369 0.000 2.498 283 S HA 0.000 4.460 4.470 -0.017 0.000 0.327 283 S CA 0.000 58.135 58.200 -0.108 0.000 1.107 283 S CB 0.000 63.190 63.200 -0.017 0.000 0.593 283 S HN 0.000 nan 8.310 nan 0.000 0.517