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 1xs1_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRLCDRDIEA WLDEGRLSIN PRPPVERING ATVDVRLGNK FRTFRGHTAA DATA SEQUENCE FIDLSGPKDE VSAALDRVMS DEIVLDEGEA FYLHPGELAL AVTLESVTLP DATA SEQUENCE ADLVGWLDGR SSLARLGLMV HVTAHRIDPG WSGCIVLEFY NSGKLPLALR DATA SEQUENCE PGMLIGALSF EPLSGPAVRP YNRREDAKYR NQQGAVASRI DKD 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.001 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.609 32.600 0.014 0.000 1.302 2 R N 3.855 124.348 120.500 -0.012 0.000 2.668 2 R HA 0.667 5.060 4.340 0.090 0.000 0.279 2 R C -0.691 175.587 176.300 -0.036 0.000 0.976 2 R CA -0.864 55.228 56.100 -0.014 0.000 0.978 2 R CB 1.345 31.636 30.300 -0.014 0.000 1.133 2 R HN 0.756 nan 8.270 nan 0.000 0.484 3 L N 2.413 123.594 121.223 -0.070 0.000 2.455 3 L HA 0.079 4.473 4.340 0.090 0.000 0.272 3 L C 1.191 178.033 176.870 -0.046 0.000 1.174 3 L CA -0.470 54.293 54.840 -0.128 0.000 0.869 3 L CB 0.177 42.045 42.059 -0.319 0.000 1.130 3 L HN 0.759 nan 8.230 nan 0.000 0.474 4 C N 0.939 120.219 119.300 -0.034 0.000 2.553 4 C HA 0.171 4.685 4.460 0.090 0.000 0.345 4 C C 1.706 176.697 174.990 0.001 0.000 1.369 4 C CA -0.308 58.707 59.018 -0.005 0.000 2.447 4 C CB 0.710 28.452 27.740 0.005 0.000 2.358 4 C HN 0.943 nan 8.230 nan 0.000 0.676 5 D N 0.588 120.998 120.400 0.017 0.000 2.123 5 D HA -0.236 4.458 4.640 0.090 0.000 0.196 5 D C 2.067 178.382 176.300 0.025 0.000 0.992 5 D CA 1.707 55.723 54.000 0.026 0.000 0.833 5 D CB -0.549 40.269 40.800 0.028 0.000 0.954 5 D HN 0.772 nan 8.370 nan 0.000 0.455 6 R N 0.620 121.136 120.500 0.027 0.000 2.096 6 R HA -0.146 4.248 4.340 0.090 0.000 0.235 6 R C 0.951 177.283 176.300 0.054 0.000 1.127 6 R CA 1.589 57.712 56.100 0.037 0.000 0.968 6 R CB -0.167 30.155 30.300 0.037 0.000 0.861 6 R HN 0.134 nan 8.270 nan 0.000 0.440 7 D N 0.490 120.916 120.400 0.043 0.000 2.149 7 D HA -0.077 4.617 4.640 0.090 0.000 0.201 7 D C 2.003 178.326 176.300 0.039 0.000 0.972 7 D CA 0.917 54.965 54.000 0.080 0.000 0.835 7 D CB -0.112 40.709 40.800 0.035 0.000 0.966 7 D HN 0.310 nan 8.370 nan 0.000 0.476 8 I N 1.356 121.892 120.570 -0.057 0.000 2.163 8 I HA -0.274 3.950 4.170 0.090 0.000 0.243 8 I C 2.123 178.246 176.117 0.009 0.000 1.085 8 I CA 1.318 62.562 61.300 -0.093 0.000 1.347 8 I CB -0.287 37.695 38.000 -0.030 0.000 1.044 8 I HN -0.020 nan 8.210 nan 0.000 0.408 9 E N 0.898 121.122 120.200 0.039 0.000 2.204 9 E HA -0.182 4.222 4.350 0.090 0.000 0.195 9 E C 2.272 178.921 176.600 0.080 0.000 0.990 9 E CA 1.146 57.576 56.400 0.050 0.000 0.821 9 E CB -0.189 29.536 29.700 0.042 0.000 0.750 9 E HN 0.549 nan 8.360 nan 0.000 0.477 10 A N 0.665 123.561 122.820 0.128 0.000 1.897 10 A HA -0.134 4.239 4.320 0.090 0.000 0.215 10 A C 1.537 179.238 177.584 0.195 0.000 1.181 10 A CA 0.806 52.934 52.037 0.151 0.000 0.620 10 A CB -0.728 18.382 19.000 0.182 0.000 0.821 10 A HN 0.285 nan 8.150 nan 0.000 0.443 11 W N 0.207 121.468 121.300 -0.066 0.000 2.388 11 W HA -0.001 4.699 4.660 0.068 0.000 0.294 11 W C 1.997 178.458 176.519 -0.097 0.000 1.212 11 W CA 0.842 58.132 57.345 -0.091 0.000 1.271 11 W CB -0.841 28.537 29.460 -0.137 0.000 1.126 11 W HN 0.228 nan 8.180 nan 0.000 0.535 12 L N -0.243 121.055 121.223 0.125 0.000 2.017 12 L HA -0.221 4.173 4.340 0.090 0.000 0.208 12 L C 2.156 179.042 176.870 0.026 0.000 1.073 12 L CA 1.418 56.283 54.840 0.043 0.000 0.745 12 L CB -0.865 41.206 42.059 0.020 0.000 0.894 12 L HN -0.126 nan 8.230 nan 0.000 0.432 13 D N 0.316 120.734 120.400 0.030 0.000 2.117 13 D HA -0.177 4.517 4.640 0.090 0.000 0.197 13 D C 1.729 178.022 176.300 -0.012 0.000 0.987 13 D CA 1.290 55.295 54.000 0.009 0.000 0.829 13 D CB -0.155 40.653 40.800 0.013 0.000 0.961 13 D HN 0.490 nan 8.370 nan 0.000 0.460 14 E N -0.278 119.905 120.200 -0.029 0.000 2.476 14 E HA 0.294 4.698 4.350 0.090 0.000 0.191 14 E C 1.147 177.700 176.600 -0.079 0.000 1.064 14 E CA 0.341 56.700 56.400 -0.070 0.000 0.866 14 E CB 0.174 29.799 29.700 -0.125 0.000 0.952 14 E HN 0.214 nan 8.360 nan 0.000 0.492 15 G N 1.969 110.740 108.800 -0.048 0.000 2.153 15 G HA2 -0.375 3.639 3.960 0.090 0.000 0.252 15 G HA3 -0.375 3.639 3.960 0.090 0.000 0.252 15 G C 0.908 175.776 174.900 -0.053 0.000 0.994 15 G CA 0.447 45.522 45.100 -0.042 0.000 0.698 15 G HN 0.309 nan 8.290 nan 0.000 0.521 16 R N -0.750 119.704 120.500 -0.077 0.000 2.200 16 R HA 0.353 4.747 4.340 0.090 0.000 0.208 16 R C 1.343 177.675 176.300 0.053 0.000 1.033 16 R CA 1.383 57.416 56.100 -0.112 0.000 1.000 16 R CB -0.035 30.009 30.300 -0.426 0.000 0.906 16 R HN 0.776 nan 8.270 nan 0.000 0.462 17 L N -3.166 118.105 121.223 0.079 0.000 2.479 17 L HA 0.585 4.979 4.340 0.090 0.000 0.255 17 L C -1.358 175.515 176.870 0.005 0.000 1.026 17 L CA -0.888 53.978 54.840 0.043 0.000 0.842 17 L CB 2.488 44.537 42.059 -0.018 0.000 1.444 17 L HN -0.258 nan 8.230 nan 0.000 0.409 18 S N 1.537 117.241 115.700 0.007 0.000 2.542 18 S HA 0.815 5.339 4.470 0.090 0.000 0.293 18 S C -0.680 173.936 174.600 0.028 0.000 1.089 18 S CA -0.524 57.681 58.200 0.009 0.000 0.961 18 S CB 1.801 65.005 63.200 0.006 0.000 1.062 18 S HN 0.576 nan 8.310 nan 0.000 0.483 19 I N 2.520 123.108 120.570 0.030 0.000 2.500 19 I HA 0.401 4.625 4.170 0.090 0.000 0.286 19 I C -1.028 175.112 176.117 0.039 0.000 1.063 19 I CA -0.384 60.949 61.300 0.055 0.000 1.062 19 I CB 1.787 39.832 38.000 0.075 0.000 1.223 19 I HN 0.478 nan 8.210 nan 0.000 0.435 20 N N 8.444 127.166 118.700 0.037 0.000 2.491 20 N HA 0.513 5.307 4.740 0.090 0.000 0.274 20 N C -2.825 172.698 175.510 0.022 0.000 1.023 20 N CA -1.901 51.162 53.050 0.022 0.000 0.902 20 N CB 2.290 40.783 38.487 0.011 0.000 1.267 20 N HN 0.147 nan 8.380 nan 0.000 0.503 21 P HA 0.222 nan 4.420 nan 0.000 0.276 21 P C -0.589 176.727 177.300 0.027 0.000 1.252 21 P CA -0.452 62.660 63.100 0.020 0.000 0.802 21 P CB 1.059 32.769 31.700 0.017 0.000 1.035 22 R N 1.929 122.443 120.500 0.025 0.000 2.248 22 R HA 0.278 4.672 4.340 0.090 0.000 0.328 22 R C -2.035 174.284 176.300 0.032 0.000 1.067 22 R CA -1.504 54.613 56.100 0.030 0.000 0.924 22 R CB -0.539 29.775 30.300 0.023 0.000 1.013 22 R HN 0.344 nan 8.270 nan 0.000 0.454 23 P HA 0.048 nan 4.420 nan 0.000 0.267 23 P C -2.386 174.934 177.300 0.034 0.000 1.200 23 P CA -0.773 62.350 63.100 0.038 0.000 0.772 23 P CB 0.183 31.912 31.700 0.048 0.000 0.855 24 P HA -0.035 nan 4.420 nan 0.000 0.275 24 P C 0.844 178.161 177.300 0.027 0.000 1.270 24 P CA -0.217 62.898 63.100 0.025 0.000 0.791 24 P CB 0.643 32.356 31.700 0.022 0.000 1.089 25 V N -0.021 119.908 119.914 0.024 0.000 2.759 25 V HA -0.194 3.980 4.120 0.090 0.000 0.256 25 V C 1.991 178.100 176.094 0.025 0.000 1.080 25 V CA 1.941 64.255 62.300 0.025 0.000 1.101 25 V CB -1.262 30.574 31.823 0.022 0.000 0.698 25 V HN 0.401 nan 8.190 nan 0.000 0.477 26 E N 0.201 120.415 120.200 0.023 0.000 2.265 26 E HA -0.066 4.338 4.350 0.090 0.000 0.196 26 E C 1.919 178.534 176.600 0.025 0.000 0.996 26 E CA 0.766 57.178 56.400 0.021 0.000 0.832 26 E CB -0.060 29.652 29.700 0.019 0.000 0.756 26 E HN 0.441 nan 8.360 nan 0.000 0.491 27 R N -0.067 120.450 120.500 0.029 0.000 2.468 27 R HA 0.294 4.688 4.340 0.090 0.000 0.280 27 R C -0.202 176.123 176.300 0.042 0.000 0.963 27 R CA 0.045 56.165 56.100 0.034 0.000 1.083 27 R CB 0.550 30.871 30.300 0.036 0.000 1.200 27 R HN 0.160 nan 8.270 nan 0.000 0.541 28 I N 2.176 122.771 120.570 0.041 0.000 2.448 28 I HA 0.234 4.458 4.170 0.090 0.000 0.281 28 I C -0.981 175.159 176.117 0.039 0.000 1.027 28 I CA -0.888 60.442 61.300 0.050 0.000 1.111 28 I CB 1.419 39.452 38.000 0.054 0.000 1.236 28 I HN 0.050 nan 8.210 nan 0.000 0.452 29 N N 3.611 122.333 118.700 0.037 0.000 2.859 29 N HA 0.697 5.490 4.740 0.090 0.000 0.250 29 N C 0.131 175.654 175.510 0.023 0.000 1.341 29 N CA -0.246 52.821 53.050 0.027 0.000 0.881 29 N CB 1.282 39.782 38.487 0.022 0.000 1.516 29 N HN 0.636 nan 8.380 nan 0.000 0.503 30 G N 0.666 109.476 108.800 0.017 0.000 2.686 30 G HA2 -0.139 3.875 3.960 0.090 0.000 0.329 30 G HA3 -0.139 3.875 3.960 0.090 0.000 0.329 30 G C 0.449 175.357 174.900 0.013 0.000 1.187 30 G CA 1.549 46.656 45.100 0.011 0.000 0.965 30 G HN 1.790 nan 8.290 nan 0.000 0.549 31 A N 0.173 122.999 122.820 0.010 0.000 2.594 31 A HA 0.714 5.088 4.320 0.090 0.000 0.292 31 A C 0.509 178.102 177.584 0.016 0.000 1.026 31 A CA 1.472 53.516 52.037 0.012 0.000 0.983 31 A CB 0.117 19.114 19.000 -0.005 0.000 1.233 31 A HN 2.082 nan 8.150 nan 0.000 0.519 32 T N -3.343 111.226 114.554 0.025 0.000 2.864 32 T HA 0.660 5.064 4.350 0.090 0.000 0.299 32 T C -1.061 173.676 174.700 0.062 0.000 1.166 32 T CA -0.708 61.402 62.100 0.017 0.000 1.007 32 T CB 1.825 70.683 68.868 -0.018 0.000 1.219 32 T HN 0.236 nan 8.240 nan 0.000 0.506 33 V N 1.994 121.953 119.914 0.075 0.000 2.409 33 V HA 0.393 4.567 4.120 0.090 0.000 0.291 33 V C -0.657 175.469 176.094 0.052 0.000 1.020 33 V CA -0.836 61.525 62.300 0.102 0.000 0.848 33 V CB 1.459 33.405 31.823 0.205 0.000 0.990 33 V HN 0.929 nan 8.190 nan 0.000 0.430 34 D N 3.060 123.487 120.400 0.045 0.000 2.372 34 D HA 0.397 5.091 4.640 0.090 0.000 0.243 34 D C 0.107 176.430 176.300 0.039 0.000 1.121 34 D CA 0.227 54.247 54.000 0.034 0.000 0.898 34 D CB 1.766 42.586 40.800 0.032 0.000 1.202 34 D HN 0.470 nan 8.370 nan 0.000 0.428 35 V N -0.631 119.302 119.914 0.031 0.000 3.046 35 V HA 0.696 4.870 4.120 0.090 0.000 0.316 35 V C -0.012 176.102 176.094 0.034 0.000 1.104 35 V CA -1.054 61.265 62.300 0.032 0.000 1.006 35 V CB 2.105 33.939 31.823 0.019 0.000 1.058 35 V HN 0.341 nan 8.190 nan 0.000 0.440 36 R N 0.816 121.335 120.500 0.032 0.000 2.873 36 R HA 0.689 5.083 4.340 0.090 0.000 0.264 36 R C -1.213 175.107 176.300 0.034 0.000 1.026 36 R CA -1.013 55.109 56.100 0.037 0.000 1.002 36 R CB 1.980 32.299 30.300 0.032 0.000 1.174 36 R HN 0.735 nan 8.270 nan 0.000 0.488 37 L N 1.133 122.389 121.223 0.054 0.000 2.380 37 L HA 0.335 4.729 4.340 0.090 0.000 0.273 37 L C 0.384 177.255 176.870 0.001 0.000 1.138 37 L CA 0.575 55.448 54.840 0.055 0.000 0.832 37 L CB 1.125 43.265 42.059 0.135 0.000 1.124 37 L HN 0.738 nan 8.230 nan 0.000 0.454 38 G N 2.808 111.559 108.800 -0.082 0.000 2.553 38 G HA2 0.223 4.237 3.960 0.090 0.000 0.278 38 G HA3 0.223 4.237 3.960 0.090 0.000 0.278 38 G C -0.397 174.404 174.900 -0.166 0.000 1.349 38 G CA -0.090 44.937 45.100 -0.121 0.000 1.037 38 G HN 0.937 nan 8.290 nan 0.000 0.508 39 N N -1.550 117.065 118.700 -0.142 0.000 2.696 39 N HA 0.365 5.159 4.740 0.090 0.000 0.308 39 N C -0.930 174.524 175.510 -0.093 0.000 1.915 39 N CA -0.593 52.436 53.050 -0.036 0.000 0.906 39 N CB 1.020 39.565 38.487 0.096 0.000 1.284 39 N HN 0.282 nan 8.380 nan 0.000 0.488 40 K N 0.727 120.876 120.400 -0.419 0.000 2.535 40 K HA 0.494 4.868 4.320 0.090 0.000 0.250 40 K C -1.562 174.721 176.600 -0.527 0.000 0.948 40 K CA -0.440 55.696 56.287 -0.253 0.000 0.796 40 K CB 1.563 33.967 32.500 -0.160 0.000 1.216 40 K HN 0.030 nan 8.250 nan 0.000 0.432 41 F N 0.478 120.391 119.950 -0.062 0.000 2.613 41 F HA 0.615 5.196 4.527 0.091 0.000 0.314 41 F C -0.177 175.579 175.800 -0.075 0.000 1.075 41 F CA -0.911 57.005 58.000 -0.139 0.000 0.945 41 F CB 2.187 41.001 39.000 -0.311 0.000 1.310 41 F HN 0.150 nan 8.300 nan 0.000 0.467 42 R N -0.143 120.408 120.500 0.085 0.000 2.673 42 R HA 0.706 5.100 4.340 0.090 0.000 0.281 42 R C -0.947 175.324 176.300 -0.049 0.000 0.991 42 R CA -0.787 55.307 56.100 -0.010 0.000 0.896 42 R CB 2.625 32.841 30.300 -0.141 0.000 1.201 42 R HN 0.870 nan 8.270 nan 0.000 0.457 43 T N -1.346 113.169 114.554 -0.064 0.000 2.905 43 T HA 0.658 5.062 4.350 0.090 0.000 0.283 43 T C -0.511 173.987 174.700 -0.337 0.000 1.031 43 T CA -0.651 61.430 62.100 -0.032 0.000 1.002 43 T CB 0.898 69.888 68.868 0.203 0.000 1.200 43 T HN 0.211 nan 8.240 nan 0.000 0.560 44 F N -0.167 119.861 119.950 0.130 0.000 2.522 44 F HA 0.601 5.181 4.527 0.089 0.000 0.324 44 F C 0.973 176.815 175.800 0.070 0.000 1.077 44 F CA -1.172 56.880 58.000 0.086 0.000 0.944 44 F CB 2.002 41.053 39.000 0.086 0.000 1.175 44 F HN 0.312 nan 8.300 nan 0.000 0.468 45 R N 1.291 121.896 120.500 0.174 0.000 2.664 45 R HA 0.235 4.629 4.340 0.090 0.000 0.281 45 R C 1.066 177.312 176.300 -0.090 0.000 1.383 45 R CA -0.307 55.796 56.100 0.005 0.000 1.563 45 R CB 0.882 31.116 30.300 -0.110 0.000 1.131 45 R HN 1.026 nan 8.270 nan 0.000 0.599 46 G N 1.799 110.624 108.800 0.042 0.000 2.450 46 G HA2 -0.295 3.719 3.960 0.090 0.000 0.220 46 G HA3 -0.295 3.719 3.960 0.090 0.000 0.220 46 G C 1.281 176.184 174.900 0.005 0.000 1.130 46 G CA 0.563 45.693 45.100 0.049 0.000 0.760 46 G HN 0.665 nan 8.290 nan 0.000 0.557 47 H N 0.450 119.564 119.070 0.073 0.000 2.521 47 H HA -0.049 4.561 4.556 0.090 0.000 0.286 47 H C 2.108 177.470 175.328 0.056 0.000 1.034 47 H CA 1.578 57.660 56.048 0.058 0.000 1.278 47 H CB -0.882 28.909 29.762 0.048 0.000 1.386 47 H HN 0.430 nan 8.280 nan 0.000 0.567 48 T N -2.071 112.320 114.554 -0.272 0.000 3.113 48 T HA 0.506 4.910 4.350 0.090 0.000 0.256 48 T C 0.801 175.482 174.700 -0.033 0.000 1.131 48 T CA 0.168 62.190 62.100 -0.130 0.000 1.074 48 T CB 0.029 68.772 68.868 -0.209 0.000 0.944 48 T HN 0.586 nan 8.240 nan 0.000 0.516 49 A N -0.513 122.302 122.820 -0.008 0.000 2.574 49 A HA 0.868 5.242 4.320 0.090 0.000 0.297 49 A C 0.973 178.605 177.584 0.080 0.000 1.062 49 A CA -0.360 51.691 52.037 0.024 0.000 0.686 49 A CB 0.682 19.673 19.000 -0.015 0.000 1.285 49 A HN 0.274 nan 8.150 nan 0.000 0.403 50 A N 0.792 123.701 122.820 0.148 0.000 1.930 50 A HA 0.546 4.920 4.320 0.090 0.000 0.215 50 A C 0.549 178.344 177.584 0.353 0.000 1.176 50 A CA 1.851 54.035 52.037 0.246 0.000 0.632 50 A CB -0.446 18.748 19.000 0.322 0.000 0.819 50 A HN 1.973 nan 8.150 nan 0.000 0.445 51 F N -3.905 116.054 119.950 0.014 0.000 2.926 51 F HA 0.660 5.241 4.527 0.090 0.000 0.321 51 F C -1.636 174.173 175.800 0.016 0.000 1.168 51 F CA -1.577 56.429 58.000 0.011 0.000 0.890 51 F CB 0.892 39.897 39.000 0.008 0.000 1.357 51 F HN -0.149 nan 8.300 nan 0.000 0.468 52 I N 1.827 122.304 120.570 -0.155 0.000 2.447 52 I HA 0.226 4.450 4.170 0.090 0.000 0.287 52 I C -1.387 174.622 176.117 -0.180 0.000 1.023 52 I CA -0.356 60.775 61.300 -0.282 0.000 1.083 52 I CB 1.644 39.590 38.000 -0.091 0.000 1.245 52 I HN 0.589 nan 8.210 nan 0.000 0.434 53 D N 7.163 127.385 120.400 -0.298 0.000 2.494 53 D HA 0.229 4.922 4.640 0.090 0.000 0.217 53 D C 1.248 177.543 176.300 -0.007 0.000 1.153 53 D CA -0.204 53.780 54.000 -0.027 0.000 0.954 53 D CB 0.585 41.387 40.800 0.003 0.000 1.034 53 D HN 0.452 nan 8.370 nan 0.000 0.518 54 L N 1.680 122.916 121.223 0.023 0.000 2.064 54 L HA -0.227 4.167 4.340 0.090 0.000 0.216 54 L C 1.283 178.165 176.870 0.020 0.000 1.077 54 L CA 1.465 56.318 54.840 0.022 0.000 0.766 54 L CB -0.527 41.554 42.059 0.036 0.000 0.890 54 L HN 0.408 nan 8.230 nan 0.000 0.435 55 S N -1.099 114.618 115.700 0.029 0.000 2.139 55 S HA 0.571 5.094 4.470 0.090 0.000 0.183 55 S C -0.068 174.547 174.600 0.025 0.000 1.473 55 S CA -0.387 57.827 58.200 0.024 0.000 1.263 55 S CB 0.763 63.978 63.200 0.026 0.000 1.170 55 S HN 0.218 nan 8.310 nan 0.000 0.430 56 G N 1.313 110.123 108.800 0.017 0.000 3.016 56 G HA2 0.742 4.756 3.960 0.090 0.000 0.270 56 G HA3 0.742 4.756 3.960 0.090 0.000 0.270 56 G C -3.099 171.803 174.900 0.004 0.000 1.352 56 G CA -2.267 42.843 45.100 0.017 0.000 1.060 56 G HN 0.325 nan 8.290 nan 0.000 0.538 57 P HA 0.042 nan 4.420 nan 0.000 0.258 57 P C 0.693 177.986 177.300 -0.011 0.000 1.172 57 P CA 0.238 63.337 63.100 -0.001 0.000 0.762 57 P CB 0.897 32.598 31.700 0.001 0.000 0.764 58 K N 3.100 123.495 120.400 -0.009 0.000 2.103 58 K HA -0.225 4.149 4.320 0.090 0.000 0.207 58 K C 0.733 177.324 176.600 -0.015 0.000 1.048 58 K CA 2.174 58.454 56.287 -0.012 0.000 0.930 58 K CB -0.112 32.382 32.500 -0.010 0.000 0.716 58 K HN 0.416 nan 8.250 nan 0.000 0.444 59 D N 0.059 120.451 120.400 -0.013 0.000 2.117 59 D HA -0.139 4.555 4.640 0.090 0.000 0.198 59 D C 1.623 177.911 176.300 -0.020 0.000 0.982 59 D CA 1.051 55.044 54.000 -0.013 0.000 0.828 59 D CB -0.060 40.735 40.800 -0.008 0.000 0.967 59 D HN 0.331 nan 8.370 nan 0.000 0.464 60 E N 0.483 120.668 120.200 -0.024 0.000 2.000 60 E HA -0.185 4.219 4.350 0.090 0.000 0.199 60 E C 2.218 178.783 176.600 -0.060 0.000 1.011 60 E CA 1.193 57.568 56.400 -0.041 0.000 0.836 60 E CB -0.160 29.512 29.700 -0.046 0.000 0.778 60 E HN -0.012 nan 8.360 nan 0.000 0.462 61 V N 0.679 120.553 119.914 -0.066 0.000 2.250 61 V HA -0.354 3.820 4.120 0.090 0.000 0.253 61 V C 2.417 178.485 176.094 -0.042 0.000 1.065 61 V CA 2.165 64.423 62.300 -0.070 0.000 1.039 61 V CB -0.874 30.919 31.823 -0.049 0.000 0.647 61 V HN 0.349 nan 8.190 nan 0.000 0.446 62 S N -0.530 115.155 115.700 -0.025 0.000 2.374 62 S HA -0.269 4.255 4.470 0.090 0.000 0.227 62 S C 2.064 176.656 174.600 -0.014 0.000 1.037 62 S CA 1.991 60.183 58.200 -0.013 0.000 1.024 62 S CB -0.400 62.793 63.200 -0.011 0.000 0.861 62 S HN 0.677 nan 8.310 nan 0.000 0.456 63 A N 1.245 124.053 122.820 -0.021 0.000 1.898 63 A HA 0.272 4.646 4.320 0.090 0.000 0.216 63 A C 2.503 180.072 177.584 -0.025 0.000 1.181 63 A CA 1.785 53.811 52.037 -0.019 0.000 0.620 63 A CB -1.453 17.535 19.000 -0.019 0.000 0.819 63 A HN 0.779 nan 8.150 nan 0.000 0.442 64 A N 0.012 122.805 122.820 -0.045 0.000 1.892 64 A HA -0.144 4.230 4.320 0.090 0.000 0.218 64 A C 2.187 179.756 177.584 -0.025 0.000 1.188 64 A CA 1.682 53.685 52.037 -0.057 0.000 0.631 64 A CB -0.753 18.177 19.000 -0.116 0.000 0.822 64 A HN 0.488 nan 8.150 nan 0.000 0.447 65 L N -0.535 120.681 121.223 -0.011 0.000 2.012 65 L HA -0.232 4.162 4.340 0.090 0.000 0.210 65 L C 2.035 178.915 176.870 0.017 0.000 1.073 65 L CA 1.680 56.533 54.840 0.021 0.000 0.748 65 L CB -0.723 41.352 42.059 0.028 0.000 0.891 65 L HN 0.321 nan 8.230 nan 0.000 0.431 66 D N -0.546 119.857 120.400 0.005 0.000 2.264 66 D HA -0.124 4.570 4.640 0.090 0.000 0.208 66 D C 2.321 178.620 176.300 -0.003 0.000 0.966 66 D CA 0.812 54.813 54.000 0.002 0.000 0.864 66 D CB -0.015 40.786 40.800 0.002 0.000 0.933 66 D HN 0.254 nan 8.370 nan 0.000 0.499 67 R N 0.085 120.580 120.500 -0.008 0.000 2.075 67 R HA -0.045 4.349 4.340 0.090 0.000 0.226 67 R C 2.274 178.557 176.300 -0.028 0.000 1.114 67 R CA 0.918 57.006 56.100 -0.019 0.000 0.972 67 R CB 0.078 30.362 30.300 -0.028 0.000 0.869 67 R HN 0.189 nan 8.270 nan 0.000 0.437 68 V N -1.704 118.209 119.914 -0.002 0.000 3.235 68 V HA 0.149 4.323 4.120 0.090 0.000 0.259 68 V C 0.732 176.852 176.094 0.043 0.000 1.133 68 V CA 0.345 62.662 62.300 0.029 0.000 1.128 68 V CB 0.070 31.951 31.823 0.097 0.000 0.757 68 V HN -0.000 nan 8.190 nan 0.000 0.469 69 M N 2.888 122.486 119.600 -0.003 0.000 2.180 69 M HA 0.417 4.951 4.480 0.090 0.000 0.358 69 M C 0.588 176.847 176.300 -0.069 0.000 1.233 69 M CA 0.215 55.460 55.300 -0.091 0.000 1.114 69 M CB 0.904 33.454 32.600 -0.083 0.000 1.594 69 M HN 0.618 nan 8.290 nan 0.000 0.467 70 S N 1.992 117.636 115.700 -0.092 0.000 2.584 70 S HA 0.197 4.721 4.470 0.090 0.000 0.270 70 S C -0.048 174.545 174.600 -0.011 0.000 1.346 70 S CA -0.671 57.516 58.200 -0.021 0.000 1.018 70 S CB 0.572 63.778 63.200 0.009 0.000 0.899 70 S HN 0.594 nan 8.310 nan 0.000 0.542 71 D N 0.938 121.348 120.400 0.017 0.000 2.362 71 D HA 0.098 4.792 4.640 0.090 0.000 0.238 71 D C 0.319 176.639 176.300 0.034 0.000 1.212 71 D CA 0.045 54.059 54.000 0.023 0.000 0.902 71 D CB 0.196 41.015 40.800 0.032 0.000 1.180 71 D HN 0.778 nan 8.370 nan 0.000 0.445 72 E N 0.439 120.660 120.200 0.035 0.000 2.366 72 E HA 0.117 4.521 4.350 0.090 0.000 0.266 72 E C -0.386 176.269 176.600 0.092 0.000 1.015 72 E CA -0.258 56.172 56.400 0.050 0.000 0.906 72 E CB 0.364 30.081 29.700 0.028 0.000 0.979 72 E HN 0.273 nan 8.360 nan 0.000 0.443 73 I N 5.102 125.764 120.570 0.154 0.000 2.312 73 I HA 0.118 4.342 4.170 0.090 0.000 0.291 73 I C -0.612 175.656 176.117 0.252 0.000 1.031 73 I CA -0.612 60.816 61.300 0.212 0.000 1.293 73 I CB 1.211 39.389 38.000 0.297 0.000 1.403 73 I HN 0.244 nan 8.210 nan 0.000 0.484 74 V N 7.693 127.715 119.914 0.180 0.000 2.357 74 V HA 0.330 4.504 4.120 0.090 0.000 0.284 74 V C 0.248 176.441 176.094 0.165 0.000 1.018 74 V CA -0.670 61.733 62.300 0.172 0.000 0.841 74 V CB 1.550 33.434 31.823 0.101 0.000 0.991 74 V HN 0.498 nan 8.190 nan 0.000 0.437 75 L N 4.375 125.721 121.223 0.205 0.000 2.410 75 L HA 0.292 4.685 4.340 0.090 0.000 0.273 75 L C 0.281 177.211 176.870 0.099 0.000 1.152 75 L CA -0.234 54.694 54.840 0.146 0.000 0.855 75 L CB 0.448 42.608 42.059 0.169 0.000 1.129 75 L HN 0.599 nan 8.230 nan 0.000 0.463 76 D N 3.805 124.248 120.400 0.071 0.000 2.383 76 D HA -0.016 4.678 4.640 0.090 0.000 0.252 76 D C 0.438 176.769 176.300 0.050 0.000 1.166 76 D CA -0.110 53.924 54.000 0.056 0.000 0.879 76 D CB 0.952 41.779 40.800 0.045 0.000 1.164 76 D HN 0.493 nan 8.370 nan 0.000 0.462 77 E N 1.551 121.779 120.200 0.047 0.000 2.820 77 E HA -0.085 4.318 4.350 0.090 0.000 0.251 77 E C 0.804 177.424 176.600 0.033 0.000 0.944 77 E CA 0.888 57.313 56.400 0.042 0.000 0.955 77 E CB 0.101 29.822 29.700 0.035 0.000 0.904 77 E HN 0.739 nan 8.360 nan 0.000 0.513 78 G N 3.940 112.758 108.800 0.030 0.000 2.349 78 G HA2 -0.283 3.731 3.960 0.090 0.000 0.213 78 G HA3 -0.283 3.731 3.960 0.090 0.000 0.213 78 G C 0.197 175.106 174.900 0.015 0.000 1.044 78 G CA 0.100 45.213 45.100 0.021 0.000 0.633 78 G HN 0.616 nan 8.290 nan 0.000 0.506 79 E N 1.327 121.539 120.200 0.021 0.000 2.437 79 E HA 0.486 4.890 4.350 0.090 0.000 0.263 79 E C 0.645 177.217 176.600 -0.047 0.000 1.030 79 E CA 0.499 56.904 56.400 0.008 0.000 0.934 79 E CB 0.735 30.451 29.700 0.027 0.000 0.943 79 E HN 0.836 nan 8.360 nan 0.000 0.444 80 A N 2.743 125.477 122.820 -0.144 0.000 2.330 80 A HA 0.528 4.901 4.320 0.090 0.000 0.329 80 A C -1.348 175.966 177.584 -0.450 0.000 1.135 80 A CA -0.557 51.264 52.037 -0.360 0.000 0.817 80 A CB 0.686 19.292 19.000 -0.657 0.000 1.269 80 A HN 0.578 nan 8.150 nan 0.000 0.469 81 F N 1.288 120.851 119.950 -0.645 0.000 2.385 81 F HA 0.585 5.167 4.527 0.091 0.000 0.360 81 F C -1.213 174.207 175.800 -0.633 0.000 1.122 81 F CA -0.392 57.214 58.000 -0.656 0.000 1.090 81 F CB 0.720 39.117 39.000 -1.006 0.000 1.150 81 F HN 0.490 nan 8.300 nan 0.000 0.472 82 Y N 7.118 127.057 120.300 -0.601 0.000 2.425 82 Y HA 0.361 4.965 4.550 0.090 0.000 0.347 82 Y C -0.394 175.158 175.900 -0.581 0.000 0.976 82 Y CA -0.720 57.083 58.100 -0.495 0.000 1.190 82 Y CB 0.861 39.062 38.460 -0.432 0.000 1.136 82 Y HN 0.458 nan 8.280 nan 0.000 0.517 83 L N 5.885 126.971 121.223 -0.229 0.000 2.268 83 L HA 0.300 4.694 4.340 0.090 0.000 0.289 83 L C -0.332 176.397 176.870 -0.235 0.000 1.064 83 L CA -0.205 54.590 54.840 -0.076 0.000 0.824 83 L CB -0.371 41.697 42.059 0.015 0.000 1.202 83 L HN 0.542 nan 8.230 nan 0.000 0.433 84 H N 5.193 124.260 119.070 -0.005 0.000 2.562 84 H HA 0.279 4.889 4.556 0.090 0.000 0.352 84 H C -2.179 173.103 175.328 -0.077 0.000 1.125 84 H CA -1.914 54.114 56.048 -0.034 0.000 1.379 84 H CB 0.702 30.446 29.762 -0.031 0.000 1.464 84 H HN 0.408 nan 8.280 nan 0.000 0.563 85 P HA -0.081 nan 4.420 nan 0.000 0.259 85 P C 0.923 178.172 177.300 -0.084 0.000 1.163 85 P CA 1.555 64.598 63.100 -0.095 0.000 0.760 85 P CB 0.234 31.913 31.700 -0.036 0.000 0.762 86 G N 1.976 110.628 108.800 -0.247 0.000 2.176 86 G HA2 -0.172 3.842 3.960 0.090 0.000 0.232 86 G HA3 -0.172 3.842 3.960 0.090 0.000 0.232 86 G C -0.144 174.828 174.900 0.120 0.000 0.986 86 G CA -0.387 44.707 45.100 -0.009 0.000 0.643 86 G HN 0.537 nan 8.290 nan 0.000 0.522 87 E N 0.513 120.733 120.200 0.033 0.000 2.489 87 E HA 0.429 4.833 4.350 0.090 0.000 0.232 87 E C 0.166 176.946 176.600 0.300 0.000 0.990 87 E CA -0.859 55.659 56.400 0.198 0.000 0.768 87 E CB 1.407 31.229 29.700 0.204 0.000 1.270 87 E HN 0.396 nan 8.360 nan 0.000 0.423 88 L N 2.228 123.693 121.223 0.404 0.000 2.559 88 L HA 0.188 4.582 4.340 0.090 0.000 0.282 88 L C -0.405 176.795 176.870 0.549 0.000 1.232 88 L CA 0.613 55.721 54.840 0.446 0.000 0.885 88 L CB 0.334 42.535 42.059 0.236 0.000 1.131 88 L HN 0.542 nan 8.230 nan 0.000 0.498 89 A N 5.707 128.832 122.820 0.509 0.000 2.539 89 A HA 0.701 5.075 4.320 0.090 0.000 0.296 89 A C -1.285 176.460 177.584 0.269 0.000 1.073 89 A CA -0.778 51.524 52.037 0.442 0.000 0.700 89 A CB 1.030 20.276 19.000 0.411 0.000 1.296 89 A HN 0.669 nan 8.150 nan 0.000 0.405 90 L N 1.023 122.316 121.223 0.116 0.000 2.343 90 L HA 0.776 5.169 4.340 0.090 0.000 0.275 90 L C 0.620 177.418 176.870 -0.120 0.000 1.056 90 L CA -0.211 54.609 54.840 -0.033 0.000 0.804 90 L CB 1.525 43.542 42.059 -0.070 0.000 1.203 90 L HN 0.983 nan 8.230 nan 0.000 0.440 91 A N 2.420 125.069 122.820 -0.286 0.000 2.733 91 A HA 0.889 5.263 4.320 0.090 0.000 0.299 91 A C -1.437 175.915 177.584 -0.387 0.000 1.252 91 A CA -0.522 51.254 52.037 -0.434 0.000 0.677 91 A CB 1.898 20.639 19.000 -0.432 0.000 1.361 91 A HN 0.403 nan 8.150 nan 0.000 0.528 92 V N -0.100 119.580 119.914 -0.391 0.000 3.120 92 V HA 0.627 4.801 4.120 0.090 0.000 0.303 92 V C -0.106 175.869 176.094 -0.199 0.000 1.238 92 V CA 0.215 62.362 62.300 -0.255 0.000 1.008 92 V CB 2.282 33.984 31.823 -0.201 0.000 1.064 92 V HN 1.653 nan 8.190 nan 0.000 0.434 93 T N 2.762 117.241 114.554 -0.126 0.000 2.868 93 T HA 0.294 4.697 4.350 0.090 0.000 0.292 93 T C 1.008 175.678 174.700 -0.051 0.000 1.028 93 T CA 0.251 62.309 62.100 -0.071 0.000 1.059 93 T CB 1.147 69.992 68.868 -0.038 0.000 0.991 93 T HN 0.751 nan 8.240 nan 0.000 0.531 94 L N 0.617 121.824 121.223 -0.027 0.000 2.012 94 L HA 0.097 4.491 4.340 0.090 0.000 0.210 94 L C 0.924 177.794 176.870 0.001 0.000 1.073 94 L CA 1.765 56.597 54.840 -0.013 0.000 0.748 94 L CB -1.120 40.941 42.059 0.003 0.000 0.891 94 L HN 0.789 nan 8.230 nan 0.000 0.431 95 E N -0.144 120.065 120.200 0.015 0.000 2.373 95 E HA 0.181 4.585 4.350 0.090 0.000 0.267 95 E C -0.056 176.571 176.600 0.045 0.000 1.032 95 E CA 0.186 56.606 56.400 0.033 0.000 0.889 95 E CB 0.705 30.434 29.700 0.049 0.000 0.984 95 E HN 0.210 nan 8.360 nan 0.000 0.425 96 S N 1.631 117.358 115.700 0.045 0.000 2.585 96 S HA 0.509 5.033 4.470 0.090 0.000 0.277 96 S C -0.757 173.896 174.600 0.089 0.000 1.241 96 S CA -0.735 57.501 58.200 0.059 0.000 1.041 96 S CB 0.507 63.715 63.200 0.014 0.000 0.987 96 S HN 0.249 nan 8.310 nan 0.000 0.512 97 V N 3.743 123.747 119.914 0.149 0.000 2.709 97 V HA 0.551 4.724 4.120 0.090 0.000 0.308 97 V C -0.426 175.766 176.094 0.163 0.000 1.062 97 V CA -0.696 61.719 62.300 0.192 0.000 0.901 97 V CB 2.227 34.218 31.823 0.280 0.000 1.003 97 V HN 0.948 nan 8.190 nan 0.000 0.425 98 T N 5.949 120.570 114.554 0.110 0.000 2.840 98 T HA 0.671 5.075 4.350 0.090 0.000 0.287 98 T C -0.674 174.088 174.700 0.104 0.000 0.991 98 T CA -0.345 61.787 62.100 0.055 0.000 0.964 98 T CB 0.935 69.799 68.868 -0.008 0.000 0.954 98 T HN 0.375 nan 8.240 nan 0.000 0.438 99 L N 5.378 126.685 121.223 0.140 0.000 2.346 99 L HA 0.567 4.961 4.340 0.090 0.000 0.276 99 L C -2.074 174.865 176.870 0.115 0.000 1.006 99 L CA -2.502 52.425 54.840 0.145 0.000 0.817 99 L CB 2.119 44.283 42.059 0.175 0.000 1.272 99 L HN 0.343 nan 8.230 nan 0.000 0.421 100 P HA 0.092 nan 4.420 nan 0.000 0.277 100 P C 0.097 177.453 177.300 0.094 0.000 1.276 100 P CA -0.390 62.763 63.100 0.088 0.000 0.788 100 P CB 0.977 32.731 31.700 0.090 0.000 1.114 101 A N 0.128 122.991 122.820 0.071 0.000 2.167 101 A HA -0.076 4.298 4.320 0.090 0.000 0.214 101 A C 0.977 178.609 177.584 0.080 0.000 1.151 101 A CA 1.227 53.306 52.037 0.071 0.000 0.735 101 A CB -1.074 17.956 19.000 0.051 0.000 0.802 101 A HN 0.621 nan 8.150 nan 0.000 0.467 102 D N -1.316 119.145 120.400 0.101 0.000 2.559 102 D HA 0.390 5.084 4.640 0.090 0.000 0.234 102 D C -0.347 176.056 176.300 0.171 0.000 1.226 102 D CA -0.233 53.839 54.000 0.120 0.000 0.830 102 D CB -0.006 40.861 40.800 0.112 0.000 1.028 102 D HN 0.183 nan 8.370 nan 0.000 0.492 103 L N -0.025 121.290 121.223 0.153 0.000 2.482 103 L HA 0.562 4.956 4.340 0.090 0.000 0.263 103 L C -1.802 175.109 176.870 0.070 0.000 0.957 103 L CA -1.054 53.874 54.840 0.148 0.000 0.836 103 L CB 2.348 44.541 42.059 0.223 0.000 1.324 103 L HN -0.113 nan 8.230 nan 0.000 0.406 104 V N 3.806 123.729 119.914 0.016 0.000 2.628 104 V HA 0.959 5.133 4.120 0.090 0.000 0.306 104 V C 0.080 176.018 176.094 -0.260 0.000 1.045 104 V CA 0.227 62.422 62.300 -0.175 0.000 0.905 104 V CB 1.764 33.440 31.823 -0.245 0.000 0.997 104 V HN 0.927 nan 8.190 nan 0.000 0.436 105 G N 4.341 112.852 108.800 -0.481 0.000 2.454 105 G HA2 0.663 4.677 3.960 0.090 0.000 0.329 105 G HA3 0.663 4.677 3.960 0.090 0.000 0.329 105 G C -2.008 172.360 174.900 -0.887 0.000 1.177 105 G CA -0.634 44.174 45.100 -0.487 0.000 0.951 105 G HN 0.723 nan 8.290 nan 0.000 0.485 106 W N 0.716 121.772 121.300 -0.408 0.000 2.900 106 W HA 0.485 5.169 4.660 0.041 0.000 0.336 106 W C -0.672 175.652 176.519 -0.326 0.000 1.064 106 W CA -0.801 56.285 57.345 -0.431 0.000 1.237 106 W CB 2.152 31.371 29.460 -0.401 0.000 1.391 106 W HN 0.459 nan 8.180 nan 0.000 0.468 107 L N 4.444 125.634 121.223 -0.055 0.000 2.292 107 L HA 0.531 4.925 4.340 0.090 0.000 0.284 107 L C -0.423 176.517 176.870 0.117 0.000 1.065 107 L CA 0.450 55.270 54.840 -0.033 0.000 0.806 107 L CB 0.330 42.319 42.059 -0.117 0.000 1.175 107 L HN 0.284 nan 8.230 nan 0.000 0.431 108 D N 2.961 123.410 120.400 0.083 0.000 2.350 108 D HA 0.523 5.217 4.640 0.090 0.000 0.238 108 D C 0.087 176.449 176.300 0.104 0.000 0.989 108 D CA -0.092 53.975 54.000 0.112 0.000 0.921 108 D CB 2.004 42.840 40.800 0.059 0.000 1.297 108 D HN 0.715 nan 8.370 nan 0.000 0.490 109 G N 0.300 109.165 108.800 0.108 0.000 2.928 109 G HA2 0.449 4.462 3.960 0.090 0.000 0.163 109 G HA3 0.449 4.462 3.960 0.090 0.000 0.163 109 G C -0.384 174.552 174.900 0.061 0.000 1.573 109 G CA -0.278 44.878 45.100 0.092 0.000 1.084 109 G HN 0.344 nan 8.290 nan 0.000 0.569 110 R N -1.154 119.377 120.500 0.051 0.000 2.604 110 R HA 0.362 4.756 4.340 0.090 0.000 0.281 110 R C 0.607 176.921 176.300 0.023 0.000 1.020 110 R CA -0.441 55.679 56.100 0.034 0.000 0.899 110 R CB 1.908 32.229 30.300 0.035 0.000 1.205 110 R HN 0.457 nan 8.270 nan 0.000 0.450 111 S N 0.661 116.370 115.700 0.015 0.000 2.400 111 S HA -0.145 4.378 4.470 0.090 0.000 0.232 111 S C 1.369 175.973 174.600 0.007 0.000 1.025 111 S CA 1.962 60.166 58.200 0.008 0.000 0.993 111 S CB 0.075 63.278 63.200 0.004 0.000 0.808 111 S HN 0.625 nan 8.310 nan 0.000 0.478 112 S N 0.794 116.499 115.700 0.008 0.000 2.423 112 S HA 0.124 4.647 4.470 0.090 0.000 0.231 112 S C 1.633 176.234 174.600 0.002 0.000 1.014 112 S CA 0.833 59.035 58.200 0.004 0.000 0.965 112 S CB -0.204 62.999 63.200 0.005 0.000 0.785 112 S HN 0.449 nan 8.310 nan 0.000 0.495 113 L N 0.687 121.914 121.223 0.007 0.000 2.127 113 L HA 0.092 4.486 4.340 0.090 0.000 0.203 113 L C 2.741 179.614 176.870 0.006 0.000 1.080 113 L CA 0.887 55.731 54.840 0.006 0.000 0.768 113 L CB -0.624 41.450 42.059 0.026 0.000 0.924 113 L HN 0.275 nan 8.230 nan 0.000 0.444 114 A N 0.305 123.131 122.820 0.011 0.000 1.940 114 A HA -0.205 4.169 4.320 0.090 0.000 0.219 114 A C 2.257 179.842 177.584 0.002 0.000 1.176 114 A CA 1.471 53.513 52.037 0.008 0.000 0.631 114 A CB -0.500 18.503 19.000 0.005 0.000 0.814 114 A HN 0.337 nan 8.150 nan 0.000 0.446 115 R N -0.964 119.536 120.500 -0.001 0.000 2.323 115 R HA 0.194 4.588 4.340 0.090 0.000 0.198 115 R C 0.435 176.731 176.300 -0.007 0.000 0.988 115 R CA 0.391 56.489 56.100 -0.003 0.000 1.041 115 R CB -0.155 30.143 30.300 -0.003 0.000 0.926 115 R HN 0.481 nan 8.270 nan 0.000 0.476 116 L N -1.009 120.208 121.223 -0.011 0.000 2.959 116 L HA 0.312 4.706 4.340 0.090 0.000 0.259 116 L C 0.898 177.754 176.870 -0.024 0.000 1.185 116 L CA -0.060 54.769 54.840 -0.019 0.000 0.998 116 L CB 1.044 43.087 42.059 -0.028 0.000 1.337 116 L HN 0.279 nan 8.230 nan 0.000 0.555 117 G N 1.118 109.910 108.800 -0.012 0.000 2.148 117 G HA2 -0.297 3.716 3.960 0.090 0.000 0.254 117 G HA3 -0.297 3.716 3.960 0.090 0.000 0.254 117 G C -0.126 174.772 174.900 -0.004 0.000 0.981 117 G CA 0.054 45.150 45.100 -0.007 0.000 0.670 117 G HN 0.175 nan 8.290 nan 0.000 0.528 118 L N 1.600 122.823 121.223 -0.001 0.000 2.283 118 L HA 0.737 5.131 4.340 0.090 0.000 0.287 118 L C 0.697 177.615 176.870 0.081 0.000 1.073 118 L CA -0.550 54.304 54.840 0.023 0.000 0.822 118 L CB 0.381 42.433 42.059 -0.012 0.000 1.186 118 L HN 0.241 nan 8.230 nan 0.000 0.436 119 M N 4.985 124.660 119.600 0.124 0.000 2.235 119 M HA 0.204 4.738 4.480 0.090 0.000 0.351 119 M C 1.080 177.499 176.300 0.198 0.000 1.178 119 M CA -0.285 55.075 55.300 0.099 0.000 1.143 119 M CB 1.378 34.024 32.600 0.077 0.000 1.530 119 M HN 0.572 nan 8.290 nan 0.000 0.461 120 V N -0.844 119.136 119.914 0.110 0.000 3.643 120 V HA 0.262 4.436 4.120 0.090 0.000 0.280 120 V C -0.202 175.897 176.094 0.009 0.000 1.351 120 V CA 0.462 62.831 62.300 0.115 0.000 1.073 120 V CB -1.001 30.911 31.823 0.148 0.000 0.863 120 V HN 1.023 nan 8.190 nan 0.000 0.436 121 H N -2.422 116.634 119.070 -0.022 0.000 3.016 121 H HA 0.767 5.379 4.556 0.093 0.000 0.362 121 H C -1.611 173.700 175.328 -0.027 0.000 1.233 121 H CA -0.944 55.072 56.048 -0.053 0.000 1.124 121 H CB 1.784 31.511 29.762 -0.058 0.000 1.850 121 H HN -0.127 nan 8.280 nan 0.000 0.549 122 V N 3.034 122.969 119.914 0.035 0.000 2.239 122 V HA 0.191 4.365 4.120 0.090 0.000 0.267 122 V C 0.329 176.477 176.094 0.090 0.000 1.056 122 V CA -0.022 62.270 62.300 -0.013 0.000 0.830 122 V CB -0.075 31.737 31.823 -0.018 0.000 1.090 122 V HN 1.258 nan 8.190 nan 0.000 0.459 123 T N 0.815 115.448 114.554 0.131 0.000 3.622 123 T HA -0.214 4.190 4.350 0.090 0.000 0.380 123 T C 0.138 174.955 174.700 0.195 0.000 0.764 123 T CA 0.923 63.126 62.100 0.172 0.000 1.908 123 T CB -1.378 67.528 68.868 0.064 0.000 1.771 123 T HN 1.885 nan 8.240 nan 0.000 0.706 124 A N 1.341 124.313 122.820 0.253 0.000 2.839 124 A HA 0.663 5.037 4.320 0.090 0.000 0.303 124 A C 0.146 177.685 177.584 -0.076 0.000 1.181 124 A CA -0.228 51.860 52.037 0.085 0.000 0.808 124 A CB 0.237 19.254 19.000 0.029 0.000 1.391 124 A HN 1.146 nan 8.150 nan 0.000 0.433 125 H N -0.564 118.288 119.070 -0.363 0.000 2.916 125 H HA 0.451 5.066 4.556 0.097 0.000 0.262 125 H C 0.404 175.542 175.328 -0.317 0.000 1.178 125 H CA -0.420 55.324 56.048 -0.507 0.000 1.090 125 H CB 0.337 29.606 29.762 -0.821 0.000 1.657 125 H HN 0.431 nan 8.280 nan 0.000 0.601 126 R N 2.055 122.278 120.500 -0.463 0.000 2.254 126 R HA 0.239 4.633 4.340 0.090 0.000 0.318 126 R C -0.841 174.985 176.300 -0.789 0.000 1.031 126 R CA -0.719 54.848 56.100 -0.888 0.000 0.905 126 R CB 0.593 30.407 30.300 -0.810 0.000 1.050 126 R HN 0.267 nan 8.270 nan 0.000 0.456 127 I N 4.559 124.606 120.570 -0.872 0.000 2.330 127 I HA 0.220 4.443 4.170 0.090 0.000 0.286 127 I C -0.024 175.757 176.117 -0.560 0.000 1.025 127 I CA -0.624 60.221 61.300 -0.759 0.000 1.197 127 I CB 0.866 38.488 38.000 -0.630 0.000 1.358 127 I HN 0.511 nan 8.210 nan 0.000 0.467 128 D N 8.194 128.324 120.400 -0.449 0.000 2.344 128 D HA 0.221 4.915 4.640 0.090 0.000 0.244 128 D C -2.184 174.108 176.300 -0.013 0.000 1.134 128 D CA -0.947 52.922 54.000 -0.219 0.000 0.930 128 D CB 0.978 41.700 40.800 -0.130 0.000 1.175 128 D HN 0.261 nan 8.370 nan 0.000 0.437 129 P HA -0.035 nan 4.420 nan 0.000 0.261 129 P C 0.819 178.213 177.300 0.157 0.000 1.173 129 P CA 0.565 63.718 63.100 0.089 0.000 0.760 129 P CB 0.443 32.188 31.700 0.076 0.000 0.783 130 G N 2.217 111.108 108.800 0.151 0.000 2.199 130 G HA2 -0.230 3.784 3.960 0.090 0.000 0.254 130 G HA3 -0.230 3.784 3.960 0.090 0.000 0.254 130 G C 0.084 175.089 174.900 0.175 0.000 0.982 130 G CA -0.177 45.010 45.100 0.146 0.000 0.632 130 G HN 0.650 nan 8.290 nan 0.000 0.529 131 W N 1.492 122.805 121.300 0.021 0.000 2.293 131 W HA 0.487 5.198 4.660 0.085 0.000 0.342 131 W C -0.088 176.429 176.519 -0.004 0.000 1.274 131 W CA 0.994 58.315 57.345 -0.041 0.000 1.290 131 W CB 0.866 30.221 29.460 -0.174 0.000 1.176 131 W HN 0.470 nan 8.180 nan 0.000 0.570 132 S N 4.242 119.246 115.700 -1.159 0.000 2.750 132 S HA 0.651 5.174 4.470 0.090 0.000 0.276 132 S C -0.544 173.391 174.600 -1.107 0.000 1.165 132 S CA 0.298 57.999 58.200 -0.833 0.000 1.047 132 S CB 0.356 63.324 63.200 -0.387 0.000 1.056 132 S HN 1.148 nan 8.310 nan 0.000 0.481 133 G N 2.269 110.666 108.800 -0.671 0.000 2.345 133 G HA2 0.214 4.228 3.960 0.090 0.000 0.310 133 G HA3 0.214 4.228 3.960 0.090 0.000 0.310 133 G C -0.652 174.370 174.900 0.203 0.000 1.476 133 G CA -0.531 44.393 45.100 -0.293 0.000 0.978 133 G HN 0.888 nan 8.290 nan 0.000 0.656 134 C N 0.163 119.546 119.300 0.139 0.000 2.679 134 C HA 0.404 4.917 4.460 0.090 0.000 0.417 134 C C 1.210 176.333 174.990 0.222 0.000 1.302 134 C CA 0.113 59.218 59.018 0.145 0.000 1.973 134 C CB -0.828 26.938 27.740 0.043 0.000 2.715 134 C HN 0.485 nan 8.230 nan 0.000 0.628 135 I N 3.190 123.814 120.570 0.090 0.000 2.315 135 I HA 0.208 4.432 4.170 0.090 0.000 0.291 135 I C 0.181 176.218 176.117 -0.134 0.000 1.006 135 I CA -0.057 61.210 61.300 -0.055 0.000 1.265 135 I CB 0.691 38.611 38.000 -0.133 0.000 1.387 135 I HN 0.347 nan 8.210 nan 0.000 0.475 136 V N 7.714 127.517 119.914 -0.185 0.000 2.686 136 V HA 0.247 4.421 4.120 0.090 0.000 0.295 136 V C 0.325 176.264 176.094 -0.259 0.000 1.055 136 V CA -0.153 62.014 62.300 -0.220 0.000 1.050 136 V CB 1.300 32.983 31.823 -0.233 0.000 0.984 136 V HN 0.461 nan 8.190 nan 0.000 0.482 137 L N 3.950 124.985 121.223 -0.314 0.000 2.333 137 L HA 0.638 5.032 4.340 0.090 0.000 0.269 137 L C -0.701 175.947 176.870 -0.370 0.000 1.010 137 L CA -0.804 53.799 54.840 -0.396 0.000 0.818 137 L CB 1.907 43.563 42.059 -0.671 0.000 1.306 137 L HN 0.527 nan 8.230 nan 0.000 0.430 138 E N 1.813 121.852 120.200 -0.268 0.000 2.149 138 E HA 0.381 4.785 4.350 0.090 0.000 0.255 138 E C -1.314 175.264 176.600 -0.035 0.000 0.888 138 E CA -0.050 56.287 56.400 -0.104 0.000 0.742 138 E CB 0.952 30.656 29.700 0.006 0.000 1.164 138 E HN 0.213 nan 8.360 nan 0.000 0.422 139 F N 2.484 122.501 119.950 0.111 0.000 2.438 139 F HA 0.295 4.877 4.527 0.091 0.000 0.356 139 F C -0.171 175.753 175.800 0.206 0.000 1.099 139 F CA -0.705 57.369 58.000 0.123 0.000 1.185 139 F CB 0.647 39.707 39.000 0.101 0.000 1.115 139 F HN 0.390 nan 8.300 nan 0.000 0.526 140 Y N 4.272 124.723 120.300 0.252 0.000 2.346 140 Y HA 0.304 4.907 4.550 0.089 0.000 0.332 140 Y C -0.783 175.183 175.900 0.110 0.000 0.985 140 Y CA -1.325 56.866 58.100 0.152 0.000 1.112 140 Y CB 0.933 39.440 38.460 0.078 0.000 1.170 140 Y HN 0.484 nan 8.280 nan 0.000 0.447 141 N N 3.006 121.390 118.700 -0.526 0.000 2.415 141 N HA 0.062 4.855 4.740 0.090 0.000 0.246 141 N C 0.232 175.397 175.510 -0.575 0.000 1.078 141 N CA 0.424 53.235 53.050 -0.398 0.000 0.942 141 N CB 1.073 39.409 38.487 -0.252 0.000 1.140 141 N HN 0.684 nan 8.380 nan 0.000 0.501 142 S N 1.100 116.671 115.700 -0.216 0.000 2.605 142 S HA 0.250 4.774 4.470 0.090 0.000 0.217 142 S C 0.958 175.542 174.600 -0.026 0.000 0.958 142 S CA -0.215 57.968 58.200 -0.029 0.000 0.919 142 S CB 0.091 63.386 63.200 0.159 0.000 0.780 142 S HN 0.447 nan 8.310 nan 0.000 0.507 143 G N 0.992 109.753 108.800 -0.065 0.000 2.890 143 G HA2 0.503 4.517 3.960 0.090 0.000 0.189 143 G HA3 0.503 4.517 3.960 0.090 0.000 0.189 143 G C 0.277 175.156 174.900 -0.034 0.000 1.342 143 G CA -0.652 44.427 45.100 -0.035 0.000 1.026 143 G HN 0.144 nan 8.290 nan 0.000 0.579 144 K N -1.195 119.191 120.400 -0.023 0.000 2.402 144 K HA 0.352 4.726 4.320 0.090 0.000 0.203 144 K C -0.390 176.205 176.600 -0.008 0.000 1.077 144 K CA -0.014 56.266 56.287 -0.012 0.000 1.051 144 K CB 0.783 33.279 32.500 -0.007 0.000 0.907 144 K HN 0.132 nan 8.250 nan 0.000 0.554 145 L N 1.470 122.683 121.223 -0.017 0.000 2.381 145 L HA 0.388 4.782 4.340 0.090 0.000 0.268 145 L C -2.629 174.221 176.870 -0.033 0.000 0.997 145 L CA -2.032 52.800 54.840 -0.013 0.000 0.818 145 L CB 2.199 44.248 42.059 -0.016 0.000 1.310 145 L HN -0.195 nan 8.230 nan 0.000 0.416 146 P HA 0.175 nan 4.420 nan 0.000 0.266 146 P C -1.298 175.938 177.300 -0.107 0.000 1.195 146 P CA 0.129 63.153 63.100 -0.126 0.000 0.768 146 P CB 0.368 31.979 31.700 -0.149 0.000 0.838 147 L N 1.841 122.975 121.223 -0.149 0.000 2.356 147 L HA 0.630 5.024 4.340 0.090 0.000 0.277 147 L C 0.208 176.983 176.870 -0.157 0.000 0.996 147 L CA -1.136 53.630 54.840 -0.123 0.000 0.822 147 L CB 1.908 43.884 42.059 -0.138 0.000 1.256 147 L HN 0.295 nan 8.230 nan 0.000 0.413 148 A N 5.285 128.017 122.820 -0.145 0.000 2.354 148 A HA 0.660 5.034 4.320 0.090 0.000 0.281 148 A C -0.396 177.038 177.584 -0.250 0.000 1.174 148 A CA -0.265 51.583 52.037 -0.315 0.000 0.828 148 A CB 0.084 18.904 19.000 -0.301 0.000 1.099 148 A HN 0.679 nan 8.150 nan 0.000 0.516 149 L N 3.953 125.018 121.223 -0.263 0.000 2.287 149 L HA 0.535 4.929 4.340 0.090 0.000 0.287 149 L C 0.252 177.072 176.870 -0.083 0.000 1.022 149 L CA -0.355 54.395 54.840 -0.151 0.000 0.814 149 L CB 1.169 43.138 42.059 -0.149 0.000 1.217 149 L HN 0.771 nan 8.230 nan 0.000 0.420 150 R N 2.868 123.357 120.500 -0.019 0.000 2.740 150 R HA 0.552 4.946 4.340 0.090 0.000 0.282 150 R C -2.667 173.694 176.300 0.102 0.000 0.969 150 R CA -2.219 53.899 56.100 0.030 0.000 0.918 150 R CB 1.297 31.591 30.300 -0.011 0.000 1.175 150 R HN 0.251 nan 8.270 nan 0.000 0.464 151 P HA -0.035 nan 4.420 nan 0.000 0.265 151 P C 0.678 178.019 177.300 0.068 0.000 1.187 151 P CA 0.984 64.154 63.100 0.117 0.000 0.766 151 P CB 0.529 32.295 31.700 0.110 0.000 0.820 152 G N 1.565 110.398 108.800 0.055 0.000 2.195 152 G HA2 -0.253 3.761 3.960 0.090 0.000 0.246 152 G HA3 -0.253 3.761 3.960 0.090 0.000 0.246 152 G C 0.210 175.133 174.900 0.038 0.000 0.984 152 G CA 0.282 45.406 45.100 0.040 0.000 0.633 152 G HN 0.671 nan 8.290 nan 0.000 0.525 153 M N 0.730 120.357 119.600 0.045 0.000 2.243 153 M HA 0.667 5.201 4.480 0.090 0.000 0.341 153 M C 0.572 176.899 176.300 0.046 0.000 1.130 153 M CA -0.369 54.953 55.300 0.037 0.000 1.162 153 M CB 0.535 33.153 32.600 0.029 0.000 1.497 153 M HN 0.013 nan 8.290 nan 0.000 0.456 154 L N 3.242 124.487 121.223 0.038 0.000 2.562 154 L HA 0.038 4.432 4.340 0.090 0.000 0.271 154 L C 0.623 177.527 176.870 0.056 0.000 1.167 154 L CA -0.039 54.826 54.840 0.042 0.000 0.917 154 L CB 0.181 42.260 42.059 0.032 0.000 1.187 154 L HN 0.822 nan 8.230 nan 0.000 0.482 155 I N 1.481 122.095 120.570 0.074 0.000 4.403 155 I HA 0.435 4.659 4.170 0.090 0.000 0.331 155 I C 0.685 176.865 176.117 0.106 0.000 1.327 155 I CA 0.254 61.624 61.300 0.117 0.000 1.175 155 I CB 0.705 38.815 38.000 0.182 0.000 1.165 155 I HN 0.605 nan 8.210 nan 0.000 0.413 156 G N 0.093 108.932 108.800 0.066 0.000 2.428 156 G HA2 0.706 4.720 3.960 0.090 0.000 0.304 156 G HA3 0.706 4.720 3.960 0.090 0.000 0.304 156 G C -1.948 172.967 174.900 0.026 0.000 1.303 156 G CA -0.052 45.079 45.100 0.052 0.000 0.825 156 G HN 0.359 nan 8.290 nan 0.000 0.484 157 A N -0.892 121.934 122.820 0.010 0.000 2.539 157 A HA 0.852 5.226 4.320 0.090 0.000 0.296 157 A C -1.305 176.235 177.584 -0.073 0.000 1.073 157 A CA -0.528 51.498 52.037 -0.019 0.000 0.700 157 A CB 1.471 20.465 19.000 -0.011 0.000 1.296 157 A HN 0.932 nan 8.150 nan 0.000 0.405 158 L N 1.610 122.746 121.223 -0.146 0.000 2.346 158 L HA 0.718 5.112 4.340 0.090 0.000 0.274 158 L C 0.334 176.874 176.870 -0.551 0.000 1.007 158 L CA -0.527 54.096 54.840 -0.361 0.000 0.818 158 L CB 2.263 44.060 42.059 -0.437 0.000 1.284 158 L HN 0.881 nan 8.230 nan 0.000 0.424 159 S N 1.093 116.419 115.700 -0.622 0.000 2.568 159 S HA 0.813 5.337 4.470 0.090 0.000 0.293 159 S C -1.031 173.184 174.600 -0.642 0.000 1.089 159 S CA -0.700 57.198 58.200 -0.503 0.000 0.945 159 S CB 1.681 64.788 63.200 -0.156 0.000 1.077 159 S HN 0.285 nan 8.310 nan 0.000 0.485 160 F N 0.290 120.226 119.950 -0.024 0.000 2.540 160 F HA 0.643 5.209 4.527 0.064 0.000 0.317 160 F C 0.170 175.923 175.800 -0.079 0.000 1.104 160 F CA -0.588 57.364 58.000 -0.078 0.000 0.913 160 F CB 2.136 41.015 39.000 -0.201 0.000 1.170 160 F HN 0.761 nan 8.300 nan 0.000 0.450 161 E N 4.087 124.376 120.200 0.148 0.000 2.283 161 E HA 0.414 4.818 4.350 0.090 0.000 0.258 161 E C -2.843 173.813 176.600 0.093 0.000 0.893 161 E CA -2.490 53.980 56.400 0.117 0.000 0.798 161 E CB 2.041 31.879 29.700 0.230 0.000 1.242 161 E HN 0.172 nan 8.360 nan 0.000 0.414 162 P HA 0.051 nan 4.420 nan 0.000 0.269 162 P C -0.575 176.797 177.300 0.119 0.000 1.209 162 P CA 0.109 63.282 63.100 0.123 0.000 0.776 162 P CB 0.621 32.420 31.700 0.164 0.000 0.876 163 L N 1.005 122.303 121.223 0.124 0.000 2.431 163 L HA 0.259 4.653 4.340 0.090 0.000 0.260 163 L C 1.849 178.773 176.870 0.089 0.000 1.098 163 L CA -0.359 54.541 54.840 0.101 0.000 0.800 163 L CB 0.507 42.620 42.059 0.090 0.000 1.210 163 L HN 0.387 nan 8.230 nan 0.000 0.465 164 S N -0.961 114.783 115.700 0.073 0.000 2.442 164 S HA 0.078 4.602 4.470 0.090 0.000 0.236 164 S C 0.653 175.288 174.600 0.057 0.000 1.007 164 S CA 0.494 58.730 58.200 0.061 0.000 0.965 164 S CB -0.304 62.926 63.200 0.050 0.000 0.773 164 S HN 0.932 nan 8.310 nan 0.000 0.504 165 G N 0.593 109.430 108.800 0.060 0.000 2.428 165 G HA2 0.500 4.514 3.960 0.090 0.000 0.304 165 G HA3 0.500 4.514 3.960 0.090 0.000 0.304 165 G C -3.547 171.387 174.900 0.057 0.000 1.303 165 G CA -0.999 44.133 45.100 0.054 0.000 0.825 165 G HN 0.072 nan 8.290 nan 0.000 0.484 166 P HA 0.461 nan 4.420 nan 0.000 0.276 166 P C 0.102 177.427 177.300 0.042 0.000 1.243 166 P CA 0.142 63.268 63.100 0.045 0.000 0.768 166 P CB 1.154 32.872 31.700 0.030 0.000 0.856 167 A N 3.754 126.603 122.820 0.048 0.000 2.477 167 A HA 0.127 4.501 4.320 0.090 0.000 0.246 167 A C 1.454 179.060 177.584 0.036 0.000 1.078 167 A CA -0.247 51.817 52.037 0.045 0.000 0.770 167 A CB -0.093 18.939 19.000 0.054 0.000 1.011 167 A HN 0.412 nan 8.150 nan 0.000 0.494 168 V N 2.864 122.796 119.914 0.030 0.000 2.951 168 V HA -0.020 4.154 4.120 0.090 0.000 0.255 168 V C 1.288 177.394 176.094 0.019 0.000 1.088 168 V CA 1.486 63.799 62.300 0.021 0.000 1.109 168 V CB -0.686 31.147 31.823 0.017 0.000 0.724 168 V HN 0.787 nan 8.190 nan 0.000 0.471 169 R N 0.958 121.473 120.500 0.026 0.000 2.651 169 R HA 0.292 4.686 4.340 0.090 0.000 0.282 169 R C -2.586 173.739 176.300 0.040 0.000 1.565 169 R CA -1.272 54.840 56.100 0.021 0.000 1.661 169 R CB 0.899 31.206 30.300 0.012 0.000 1.189 169 R HN 0.338 nan 8.270 nan 0.000 0.621 170 P HA -0.042 nan 4.420 nan 0.000 0.274 170 P C 0.176 177.548 177.300 0.121 0.000 1.246 170 P CA -0.361 62.797 63.100 0.097 0.000 0.795 170 P CB 0.886 32.637 31.700 0.085 0.000 1.006 171 Y N 1.716 122.052 120.300 0.060 0.000 2.224 171 Y HA -0.241 4.362 4.550 0.089 0.000 0.289 171 Y C 2.242 178.170 175.900 0.048 0.000 1.146 171 Y CA 2.396 60.546 58.100 0.082 0.000 1.182 171 Y CB -0.463 38.104 38.460 0.179 0.000 0.983 171 Y HN 0.392 nan 8.280 nan 0.000 0.524 172 N N 0.086 118.876 118.700 0.150 0.000 2.512 172 N HA -0.128 4.666 4.740 0.090 0.000 0.183 172 N C 1.278 176.772 175.510 -0.028 0.000 1.073 172 N CA 1.100 54.175 53.050 0.041 0.000 0.911 172 N CB -0.376 38.129 38.487 0.029 0.000 0.964 172 N HN 0.396 nan 8.380 nan 0.000 0.447 173 R N -0.070 120.412 120.500 -0.030 0.000 2.335 173 R HA 0.204 4.597 4.340 0.090 0.000 0.210 173 R C -0.015 176.240 176.300 -0.075 0.000 0.892 173 R CA -0.317 55.757 56.100 -0.043 0.000 1.048 173 R CB 0.507 30.796 30.300 -0.018 0.000 1.067 173 R HN 0.284 nan 8.270 nan 0.000 0.524 174 R N 1.885 122.312 120.500 -0.122 0.000 2.298 174 R HA 0.043 4.437 4.340 0.090 0.000 0.310 174 R C 0.544 176.742 176.300 -0.170 0.000 1.068 174 R CA -0.074 55.941 56.100 -0.141 0.000 0.957 174 R CB 0.499 30.700 30.300 -0.165 0.000 1.003 174 R HN 0.244 nan 8.270 nan 0.000 0.454 175 E N 2.376 122.506 120.200 -0.116 0.000 2.358 175 E HA -0.149 4.255 4.350 0.090 0.000 0.195 175 E C -0.044 176.487 176.600 -0.115 0.000 1.010 175 E CA 0.799 57.136 56.400 -0.105 0.000 0.856 175 E CB 0.163 29.820 29.700 -0.072 0.000 0.795 175 E HN 0.763 nan 8.360 nan 0.000 0.504 176 D N 1.224 121.551 120.400 -0.121 0.000 2.427 176 D HA 0.162 4.856 4.640 0.090 0.000 0.224 176 D C 0.078 176.276 176.300 -0.170 0.000 1.157 176 D CA -0.326 53.603 54.000 -0.118 0.000 0.828 176 D CB 0.207 40.959 40.800 -0.079 0.000 0.974 176 D HN 0.229 nan 8.370 nan 0.000 0.498 177 A N 0.802 123.460 122.820 -0.270 0.000 2.477 177 A HA 0.146 4.520 4.320 0.090 0.000 0.246 177 A C 1.222 178.637 177.584 -0.281 0.000 1.078 177 A CA -0.269 51.498 52.037 -0.449 0.000 0.770 177 A CB 0.652 19.076 19.000 -0.960 0.000 1.011 177 A HN 0.107 nan 8.150 nan 0.000 0.494 178 K N 1.161 121.432 120.400 -0.214 0.000 2.128 178 K HA 0.013 4.387 4.320 0.090 0.000 0.202 178 K C -0.169 176.197 176.600 -0.390 0.000 1.050 178 K CA 1.375 57.407 56.287 -0.424 0.000 0.966 178 K CB 0.074 32.061 32.500 -0.854 0.000 0.759 178 K HN 0.835 nan 8.250 nan 0.000 0.454 179 Y N 1.281 121.816 120.300 0.391 0.000 2.734 179 Y HA 0.251 4.854 4.550 0.088 0.000 0.278 179 Y C -0.093 176.031 175.900 0.372 0.000 1.108 179 Y CA -0.799 57.522 58.100 0.370 0.000 1.211 179 Y CB 0.312 39.017 38.460 0.408 0.000 1.182 179 Y HN -0.191 nan 8.280 nan 0.000 0.547 180 R N 0.911 121.624 120.500 0.355 0.000 2.734 180 R HA 0.014 4.407 4.340 0.090 0.000 0.266 180 R C 0.618 176.908 176.300 -0.016 0.000 1.044 180 R CA 0.301 56.462 56.100 0.100 0.000 1.128 180 R CB 0.013 30.333 30.300 0.033 0.000 1.010 180 R HN 0.471 nan 8.270 nan 0.000 0.461 181 N N 0.746 119.351 118.700 -0.158 0.000 2.741 181 N HA -0.236 4.558 4.740 0.090 0.000 0.250 181 N C -0.622 174.862 175.510 -0.043 0.000 1.115 181 N CA 0.649 53.633 53.050 -0.111 0.000 0.724 181 N CB -0.477 37.974 38.487 -0.060 0.000 1.090 181 N HN 0.634 nan 8.380 nan 0.000 0.558 182 Q N 0.957 120.747 119.800 -0.016 0.000 2.295 182 Q HA 0.124 4.518 4.340 0.090 0.000 0.259 182 Q C 0.038 176.064 176.000 0.044 0.000 0.976 182 Q CA 0.225 56.084 55.803 0.094 0.000 0.923 182 Q CB 0.764 29.659 28.738 0.261 0.000 1.185 182 Q HN 0.272 nan 8.270 nan 0.000 0.410 183 Q N 3.007 122.822 119.800 0.025 0.000 2.106 183 Q HA 0.318 4.712 4.340 0.090 0.000 0.273 183 Q C -0.801 175.193 176.000 -0.009 0.000 0.853 183 Q CA -0.086 55.718 55.803 0.002 0.000 1.118 183 Q CB 1.562 30.292 28.738 -0.013 0.000 1.240 183 Q HN 0.917 nan 8.270 nan 0.000 0.445 184 G N -0.605 108.188 108.800 -0.011 0.000 2.619 184 G HA2 0.470 4.484 3.960 0.090 0.000 0.305 184 G HA3 0.470 4.484 3.960 0.090 0.000 0.305 184 G C -1.363 173.498 174.900 -0.065 0.000 1.330 184 G CA -0.318 44.758 45.100 -0.042 0.000 0.789 184 G HN 0.027 nan 8.290 nan 0.000 0.487 185 A N 0.393 123.155 122.820 -0.096 0.000 3.052 185 A HA 0.504 4.877 4.320 0.090 0.000 0.266 185 A C 0.471 178.012 177.584 -0.073 0.000 1.855 185 A CA -0.085 51.880 52.037 -0.119 0.000 1.473 185 A CB -1.025 17.889 19.000 -0.145 0.000 1.038 185 A HN 0.920 nan 8.150 nan 0.000 0.619 186 V N 1.686 121.572 119.914 -0.048 0.000 2.572 186 V HA 0.332 4.505 4.120 0.090 0.000 0.291 186 V C 1.205 177.301 176.094 0.004 0.000 1.039 186 V CA 0.062 62.367 62.300 0.007 0.000 1.055 186 V CB 0.522 32.394 31.823 0.081 0.000 0.969 186 V HN 0.854 nan 8.190 nan 0.000 0.482 187 A N 4.182 127.024 122.820 0.037 0.000 2.366 187 A HA 0.391 4.765 4.320 0.090 0.000 0.250 187 A C 0.858 178.527 177.584 0.142 0.000 1.099 187 A CA 0.298 52.366 52.037 0.051 0.000 0.794 187 A CB 0.139 19.161 19.000 0.036 0.000 1.056 187 A HN 1.036 nan 8.150 nan 0.000 0.499 188 S N -0.820 114.972 115.700 0.153 0.000 2.549 188 S HA 0.159 4.683 4.470 0.090 0.000 0.286 188 S C 0.589 175.323 174.600 0.222 0.000 1.314 188 S CA 0.002 58.334 58.200 0.219 0.000 1.062 188 S CB 0.034 63.337 63.200 0.172 0.000 0.865 188 S HN 0.541 nan 8.310 nan 0.000 0.498 189 R N 3.399 124.063 120.500 0.273 0.000 2.696 189 R HA 0.307 4.701 4.340 0.090 0.000 0.355 189 R C 1.104 177.426 176.300 0.037 0.000 1.138 189 R CA -0.222 55.927 56.100 0.082 0.000 1.059 189 R CB -0.162 30.088 30.300 -0.083 0.000 1.380 189 R HN 0.694 nan 8.270 nan 0.000 0.578 190 I N 2.196 122.817 120.570 0.084 0.000 2.502 190 I HA -0.303 3.921 4.170 0.090 0.000 0.258 190 I C 1.724 177.855 176.117 0.023 0.000 1.172 190 I CA 1.653 62.987 61.300 0.057 0.000 1.430 190 I CB -0.009 38.031 38.000 0.067 0.000 1.086 190 I HN 0.307 nan 8.210 nan 0.000 0.440 191 D N -0.357 120.052 120.400 0.014 0.000 2.310 191 D HA -0.213 4.481 4.640 0.090 0.000 0.212 191 D C 1.545 177.837 176.300 -0.012 0.000 0.965 191 D CA 0.709 54.708 54.000 -0.001 0.000 0.879 191 D CB -0.378 40.419 40.800 -0.005 0.000 0.921 191 D HN 0.267 nan 8.370 nan 0.000 0.510 192 K N 0.601 120.986 120.400 -0.024 0.000 2.432 192 K HA 0.022 4.396 4.320 0.090 0.000 0.196 192 K C 0.254 176.832 176.600 -0.037 0.000 1.038 192 K CA 0.034 56.295 56.287 -0.043 0.000 0.986 192 K CB -0.194 32.258 32.500 -0.081 0.000 0.782 192 K HN 0.227 nan 8.250 nan 0.000 0.485 193 D N 0.000 120.388 120.400 -0.020 0.000 6.856 193 D HA 0.000 4.694 4.640 0.090 0.000 0.175 193 D CA 0.000 53.993 54.000 -0.011 0.000 0.868 193 D CB 0.000 40.803 40.800 0.004 0.000 0.688 193 D HN 0.000 nan 8.370 nan 0.000 0.683