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 1xs6_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRLCDRDIEA WLDEGRLSIN PRPPVERING ATVDVRLGNK FRTFRGHTAA DATA SEQUENCE FIDLSGPKDE VSAALDRVMS DEIVLDEGEA FYLHPGELAL AVTLESVTLP DATA SEQUENCE ADLVGWLDGR SSLARLGLMV HVTAHRIDPG WSGCIVLAFY 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 0.000 176.298 176.300 -0.003 0.000 1.140 1 M CA 0.000 55.301 55.300 0.001 0.000 0.988 1 M CB 0.000 32.609 32.600 0.015 0.000 1.302 2 R N 2.132 122.626 120.500 -0.010 0.000 2.643 2 R HA 0.411 4.751 4.340 -0.001 0.000 0.270 2 R C -0.273 176.017 176.300 -0.016 0.000 1.061 2 R CA -0.237 55.861 56.100 -0.004 0.000 1.107 2 R CB 0.306 30.603 30.300 -0.004 0.000 0.999 2 R HN 0.702 nan 8.270 nan 0.000 0.460 3 L N 3.060 124.259 121.223 -0.039 0.000 2.455 3 L HA 0.050 4.389 4.340 -0.001 0.000 0.272 3 L C 1.055 177.918 176.870 -0.012 0.000 1.174 3 L CA -0.461 54.336 54.840 -0.072 0.000 0.869 3 L CB 0.087 42.019 42.059 -0.213 0.000 1.130 3 L HN 0.750 nan 8.230 nan 0.000 0.474 4 C N 0.576 119.875 119.300 -0.002 0.000 2.563 4 C HA 0.158 4.617 4.460 -0.001 0.000 0.358 4 C C 1.728 176.729 174.990 0.019 0.000 1.336 4 C CA -0.387 58.639 59.018 0.014 0.000 2.454 4 C CB 0.659 28.410 27.740 0.018 0.000 2.448 4 C HN 0.952 nan 8.230 nan 0.000 0.670 5 D N 0.910 121.326 120.400 0.027 0.000 2.126 5 D HA -0.273 4.366 4.640 -0.001 0.000 0.190 5 D C 1.965 178.281 176.300 0.028 0.000 1.001 5 D CA 1.775 55.792 54.000 0.030 0.000 0.841 5 D CB -0.517 40.300 40.800 0.030 0.000 0.949 5 D HN 0.701 nan 8.370 nan 0.000 0.446 6 R N 0.670 121.189 120.500 0.031 0.000 2.103 6 R HA -0.160 4.179 4.340 -0.001 0.000 0.242 6 R C 1.149 177.483 176.300 0.057 0.000 1.142 6 R CA 1.885 58.008 56.100 0.039 0.000 0.960 6 R CB -0.444 29.878 30.300 0.037 0.000 0.858 6 R HN 0.254 nan 8.270 nan 0.000 0.439 7 D N 0.005 120.440 120.400 0.058 0.000 2.249 7 D HA -0.017 4.622 4.640 -0.001 0.000 0.205 7 D C 2.000 178.342 176.300 0.070 0.000 0.962 7 D CA 0.544 54.608 54.000 0.106 0.000 0.860 7 D CB -0.062 40.789 40.800 0.085 0.000 0.955 7 D HN 0.292 nan 8.370 nan 0.000 0.505 8 I N 1.263 121.816 120.570 -0.028 0.000 2.163 8 I HA -0.270 3.899 4.170 -0.001 0.000 0.243 8 I C 2.230 178.345 176.117 -0.003 0.000 1.085 8 I CA 1.228 62.472 61.300 -0.094 0.000 1.347 8 I CB -0.235 37.721 38.000 -0.074 0.000 1.044 8 I HN -0.020 nan 8.210 nan 0.000 0.408 9 E N 0.876 121.094 120.200 0.029 0.000 2.070 9 E HA -0.261 4.089 4.350 -0.001 0.000 0.197 9 E C 2.319 178.961 176.600 0.070 0.000 1.004 9 E CA 1.515 57.938 56.400 0.039 0.000 0.805 9 E CB -0.228 29.492 29.700 0.034 0.000 0.744 9 E HN 0.555 nan 8.360 nan 0.000 0.451 10 A N 0.383 123.273 122.820 0.117 0.000 1.930 10 A HA -0.151 4.168 4.320 -0.001 0.000 0.217 10 A C 1.660 179.314 177.584 0.116 0.000 1.175 10 A CA 0.941 53.044 52.037 0.109 0.000 0.627 10 A CB -0.801 18.276 19.000 0.128 0.000 0.815 10 A HN 0.303 nan 8.150 nan 0.000 0.443 11 W N 0.194 121.451 121.300 -0.070 0.000 2.355 11 W HA -0.087 4.573 4.660 -0.001 0.000 0.309 11 W C 2.076 178.536 176.519 -0.098 0.000 1.206 11 W CA 1.324 58.614 57.345 -0.090 0.000 1.284 11 W CB -0.822 28.558 29.460 -0.133 0.000 1.145 11 W HN 0.226 nan 8.180 nan 0.000 0.502 12 L N -0.267 121.023 121.223 0.111 0.000 2.083 12 L HA -0.233 4.107 4.340 -0.001 0.000 0.209 12 L C 2.057 178.933 176.870 0.011 0.000 1.083 12 L CA 1.328 56.184 54.840 0.028 0.000 0.752 12 L CB -0.803 41.256 42.059 -0.001 0.000 0.899 12 L HN -0.076 nan 8.230 nan 0.000 0.433 13 D N -0.278 120.129 120.400 0.013 0.000 2.117 13 D HA -0.215 4.425 4.640 -0.001 0.000 0.198 13 D C 2.044 178.326 176.300 -0.030 0.000 0.982 13 D CA 1.127 55.124 54.000 -0.006 0.000 0.828 13 D CB -0.061 40.739 40.800 0.000 0.000 0.967 13 D HN 0.383 nan 8.370 nan 0.000 0.464 14 E N 0.120 120.286 120.200 -0.057 0.000 2.150 14 E HA -0.099 4.251 4.350 -0.001 0.000 0.193 14 E C 0.906 177.454 176.600 -0.086 0.000 0.985 14 E CA 1.085 57.425 56.400 -0.100 0.000 0.814 14 E CB 0.082 29.664 29.700 -0.196 0.000 0.752 14 E HN 0.290 nan 8.360 nan 0.000 0.466 15 G N 1.064 109.828 108.800 -0.060 0.000 2.130 15 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.216 15 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.216 15 G C 0.862 175.735 174.900 -0.046 0.000 0.999 15 G CA 0.307 45.382 45.100 -0.042 0.000 0.686 15 G HN 0.145 nan 8.290 nan 0.000 0.515 16 R N -0.973 119.485 120.500 -0.071 0.000 2.119 16 R HA 0.266 4.606 4.340 -0.001 0.000 0.222 16 R C 0.987 177.352 176.300 0.108 0.000 1.088 16 R CA 1.053 57.109 56.100 -0.074 0.000 0.984 16 R CB -0.160 29.902 30.300 -0.397 0.000 0.884 16 R HN 0.626 nan 8.270 nan 0.000 0.447 17 L N -0.117 121.186 121.223 0.133 0.000 2.341 17 L HA 0.401 4.740 4.340 -0.001 0.000 0.267 17 L C -0.923 175.960 176.870 0.021 0.000 1.009 17 L CA -0.448 54.443 54.840 0.085 0.000 0.819 17 L CB 2.157 44.222 42.059 0.010 0.000 1.323 17 L HN 0.028 nan 8.230 nan 0.000 0.425 18 S N 4.224 119.932 115.700 0.014 0.000 2.547 18 S HA 0.835 5.305 4.470 -0.001 0.000 0.281 18 S C -1.040 173.575 174.600 0.025 0.000 1.118 18 S CA -0.651 57.555 58.200 0.010 0.000 0.947 18 S CB 1.112 64.318 63.200 0.011 0.000 1.053 18 S HN 0.594 nan 8.310 nan 0.000 0.482 19 I N 2.877 123.460 120.570 0.022 0.000 2.534 19 I HA 0.468 4.637 4.170 -0.001 0.000 0.288 19 I C -1.039 175.097 176.117 0.032 0.000 1.077 19 I CA -0.750 60.577 61.300 0.046 0.000 1.051 19 I CB 2.218 40.253 38.000 0.059 0.000 1.234 19 I HN 0.681 nan 8.210 nan 0.000 0.425 20 N N 6.676 125.396 118.700 0.034 0.000 2.430 20 N HA 0.403 5.142 4.740 -0.001 0.000 0.290 20 N C -2.859 172.665 175.510 0.023 0.000 1.063 20 N CA -1.324 51.739 53.050 0.022 0.000 0.883 20 N CB 2.636 41.131 38.487 0.012 0.000 1.465 20 N HN 0.210 nan 8.380 nan 0.000 0.493 21 P HA 0.108 nan 4.420 nan 0.000 0.272 21 P C -0.174 177.140 177.300 0.023 0.000 1.223 21 P CA -0.301 62.810 63.100 0.019 0.000 0.784 21 P CB 1.054 32.765 31.700 0.017 0.000 0.923 22 R N 3.100 123.611 120.500 0.019 0.000 2.404 22 R HA 0.163 4.502 4.340 -0.001 0.000 0.315 22 R C -1.966 174.349 176.300 0.024 0.000 1.032 22 R CA -1.197 54.916 56.100 0.020 0.000 0.992 22 R CB -0.747 29.561 30.300 0.014 0.000 0.959 22 R HN 0.375 nan 8.270 nan 0.000 0.428 23 P HA 0.038 nan 4.420 nan 0.000 0.266 23 P C -2.391 174.925 177.300 0.026 0.000 1.195 23 P CA -0.781 62.338 63.100 0.032 0.000 0.768 23 P CB 0.297 32.022 31.700 0.043 0.000 0.838 24 P HA 0.000 nan 4.420 nan 0.000 0.274 24 P C 0.850 178.164 177.300 0.022 0.000 1.256 24 P CA -0.212 62.900 63.100 0.021 0.000 0.795 24 P CB 0.691 32.402 31.700 0.019 0.000 1.038 25 V N 0.878 120.804 119.914 0.020 0.000 2.370 25 V HA -0.263 3.856 4.120 -0.001 0.000 0.252 25 V C 2.281 178.388 176.094 0.022 0.000 1.068 25 V CA 2.255 64.567 62.300 0.020 0.000 1.061 25 V CB -1.434 30.399 31.823 0.017 0.000 0.656 25 V HN 0.571 nan 8.190 nan 0.000 0.455 26 E N -0.312 119.900 120.200 0.021 0.000 2.338 26 E HA -0.112 4.237 4.350 -0.001 0.000 0.197 26 E C 2.047 178.661 176.600 0.024 0.000 1.007 26 E CA 0.578 56.991 56.400 0.021 0.000 0.849 26 E CB -0.102 29.609 29.700 0.019 0.000 0.774 26 E HN 0.415 nan 8.360 nan 0.000 0.506 27 R N 0.029 120.546 120.500 0.028 0.000 2.393 27 R HA 0.265 4.604 4.340 -0.001 0.000 0.244 27 R C -0.063 176.262 176.300 0.042 0.000 0.920 27 R CA 0.057 56.178 56.100 0.034 0.000 1.076 27 R CB 0.535 30.857 30.300 0.036 0.000 1.119 27 R HN 0.185 nan 8.270 nan 0.000 0.524 28 I N 2.785 123.378 120.570 0.038 0.000 2.371 28 I HA 0.174 4.343 4.170 -0.001 0.000 0.282 28 I C -0.832 175.307 176.117 0.037 0.000 1.031 28 I CA -0.760 60.566 61.300 0.044 0.000 1.180 28 I CB 0.856 38.879 38.000 0.038 0.000 1.336 28 I HN 0.065 nan 8.210 nan 0.000 0.467 29 N N 3.599 122.323 118.700 0.040 0.000 2.591 29 N HA 0.699 5.438 4.740 -0.001 0.000 0.263 29 N C 0.248 175.776 175.510 0.031 0.000 1.308 29 N CA -0.190 52.879 53.050 0.032 0.000 0.837 29 N CB 1.455 39.957 38.487 0.026 0.000 1.548 29 N HN 0.535 nan 8.380 nan 0.000 0.493 30 G N 0.689 109.504 108.800 0.025 0.000 2.793 30 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.334 30 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.334 30 G C 0.529 175.444 174.900 0.025 0.000 1.186 30 G CA 1.673 46.786 45.100 0.021 0.000 0.960 30 G HN 1.743 nan 8.290 nan 0.000 0.562 31 A N -0.084 122.752 122.820 0.028 0.000 2.624 31 A HA 0.693 5.012 4.320 -0.001 0.000 0.287 31 A C 0.619 178.239 177.584 0.059 0.000 1.087 31 A CA 1.499 53.557 52.037 0.036 0.000 0.964 31 A CB 0.224 19.234 19.000 0.017 0.000 1.231 31 A HN 1.992 nan 8.150 nan 0.000 0.551 32 T N -2.905 111.686 114.554 0.063 0.000 2.901 32 T HA 0.691 5.040 4.350 -0.001 0.000 0.293 32 T C -0.909 173.854 174.700 0.105 0.000 1.084 32 T CA -0.741 61.405 62.100 0.076 0.000 1.008 32 T CB 1.887 70.776 68.868 0.035 0.000 1.170 32 T HN 0.221 nan 8.240 nan 0.000 0.509 33 V N 1.836 121.833 119.914 0.137 0.000 2.487 33 V HA 0.379 4.499 4.120 -0.001 0.000 0.298 33 V C -0.584 175.561 176.094 0.085 0.000 1.028 33 V CA -0.944 61.433 62.300 0.128 0.000 0.860 33 V CB 1.603 33.547 31.823 0.203 0.000 0.991 33 V HN 0.927 nan 8.190 nan 0.000 0.427 34 D N 3.102 123.540 120.400 0.063 0.000 2.414 34 D HA 0.368 5.007 4.640 -0.001 0.000 0.242 34 D C 0.115 176.445 176.300 0.051 0.000 1.129 34 D CA 0.268 54.297 54.000 0.049 0.000 0.885 34 D CB 1.918 42.743 40.800 0.042 0.000 1.198 34 D HN 0.479 nan 8.370 nan 0.000 0.437 35 V N -0.380 119.560 119.914 0.043 0.000 3.046 35 V HA 0.701 4.820 4.120 -0.001 0.000 0.316 35 V C -0.017 176.100 176.094 0.039 0.000 1.104 35 V CA -1.058 61.265 62.300 0.039 0.000 1.006 35 V CB 2.306 34.144 31.823 0.025 0.000 1.058 35 V HN 0.359 nan 8.190 nan 0.000 0.440 36 R N 0.824 121.346 120.500 0.036 0.000 2.892 36 R HA 0.671 5.010 4.340 -0.001 0.000 0.265 36 R C -1.349 174.975 176.300 0.039 0.000 1.025 36 R CA -1.016 55.109 56.100 0.041 0.000 0.982 36 R CB 2.090 32.412 30.300 0.036 0.000 1.185 36 R HN 0.674 nan 8.270 nan 0.000 0.484 37 L N 0.972 122.230 121.223 0.058 0.000 2.371 37 L HA 0.342 4.681 4.340 -0.001 0.000 0.272 37 L C 0.461 177.341 176.870 0.016 0.000 1.124 37 L CA 0.519 55.396 54.840 0.061 0.000 0.816 37 L CB 1.183 43.323 42.059 0.135 0.000 1.129 37 L HN 0.766 nan 8.230 nan 0.000 0.448 38 G N 2.498 111.257 108.800 -0.068 0.000 2.508 38 G HA2 0.146 4.106 3.960 -0.001 0.000 0.278 38 G HA3 0.146 4.106 3.960 -0.001 0.000 0.278 38 G C 0.259 175.115 174.900 -0.073 0.000 1.389 38 G CA 0.190 45.234 45.100 -0.092 0.000 1.050 38 G HN 0.852 nan 8.290 nan 0.000 0.522 39 N N -1.495 117.174 118.700 -0.052 0.000 2.200 39 N HA 0.094 4.833 4.740 -0.001 0.000 0.224 39 N C -0.239 175.317 175.510 0.077 0.000 1.179 39 N CA -0.172 52.941 53.050 0.106 0.000 0.877 39 N CB 0.620 39.184 38.487 0.128 0.000 1.072 39 N HN 0.323 nan 8.380 nan 0.000 0.519 40 K N 0.454 120.714 120.400 -0.233 0.000 2.244 40 K HA 0.452 4.771 4.320 -0.001 0.000 0.260 40 K C -1.312 174.990 176.600 -0.497 0.000 0.951 40 K CA -0.436 55.751 56.287 -0.167 0.000 0.826 40 K CB 1.348 33.781 32.500 -0.112 0.000 1.108 40 K HN -0.091 nan 8.250 nan 0.000 0.433 41 F N 0.618 120.541 119.950 -0.045 0.000 2.613 41 F HA 0.568 5.095 4.527 -0.001 0.000 0.314 41 F C -0.103 175.668 175.800 -0.048 0.000 1.075 41 F CA -0.946 56.984 58.000 -0.117 0.000 0.945 41 F CB 2.189 41.048 39.000 -0.236 0.000 1.310 41 F HN 0.216 nan 8.300 nan 0.000 0.467 42 R N 0.171 120.742 120.500 0.118 0.000 2.584 42 R HA 0.633 4.972 4.340 -0.001 0.000 0.276 42 R C -1.091 175.220 176.300 0.017 0.000 1.046 42 R CA -0.546 55.574 56.100 0.034 0.000 0.906 42 R CB 2.362 32.608 30.300 -0.091 0.000 1.215 42 R HN 0.903 nan 8.270 nan 0.000 0.449 43 T N -0.904 113.655 114.554 0.009 0.000 2.841 43 T HA 0.645 4.994 4.350 -0.001 0.000 0.276 43 T C -0.523 174.028 174.700 -0.249 0.000 1.003 43 T CA -0.593 61.540 62.100 0.055 0.000 0.995 43 T CB 0.918 69.946 68.868 0.267 0.000 1.260 43 T HN 0.204 nan 8.240 nan 0.000 0.581 44 F N -0.024 120.016 119.950 0.150 0.000 2.508 44 F HA 0.612 5.138 4.527 -0.001 0.000 0.325 44 F C 0.791 176.656 175.800 0.109 0.000 1.090 44 F CA -1.158 56.909 58.000 0.112 0.000 0.945 44 F CB 2.014 41.078 39.000 0.107 0.000 1.156 44 F HN 0.351 nan 8.300 nan 0.000 0.463 45 R N 1.213 121.851 120.500 0.229 0.000 2.396 45 R HA 0.286 4.626 4.340 -0.001 0.000 0.292 45 R C 0.985 177.319 176.300 0.057 0.000 1.240 45 R CA -0.350 55.843 56.100 0.156 0.000 1.270 45 R CB 0.972 31.305 30.300 0.054 0.000 1.108 45 R HN 0.994 nan 8.270 nan 0.000 0.573 46 G N 1.858 110.751 108.800 0.155 0.000 2.443 46 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.219 46 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.219 46 G C 1.245 176.173 174.900 0.047 0.000 1.131 46 G CA 0.317 45.478 45.100 0.102 0.000 0.775 46 G HN 0.703 nan 8.290 nan 0.000 0.547 47 H N 0.793 119.904 119.070 0.068 0.000 2.560 47 H HA -0.051 4.504 4.556 -0.001 0.000 0.283 47 H C 1.925 177.283 175.328 0.049 0.000 1.028 47 H CA 1.590 57.669 56.048 0.053 0.000 1.221 47 H CB -0.787 29.001 29.762 0.043 0.000 1.363 47 H HN 0.422 nan 8.280 nan 0.000 0.594 48 T N -2.678 111.630 114.554 -0.409 0.000 3.065 48 T HA 0.554 4.903 4.350 -0.001 0.000 0.252 48 T C 0.815 175.460 174.700 -0.092 0.000 1.099 48 T CA 0.119 62.072 62.100 -0.246 0.000 1.063 48 T CB 0.154 68.852 68.868 -0.283 0.000 0.948 48 T HN 0.559 nan 8.240 nan 0.000 0.506 49 A N -0.387 122.401 122.820 -0.053 0.000 2.587 49 A HA 0.902 5.221 4.320 -0.001 0.000 0.293 49 A C 1.060 178.669 177.584 0.042 0.000 1.087 49 A CA -0.350 51.675 52.037 -0.020 0.000 0.692 49 A CB 0.791 19.754 19.000 -0.061 0.000 1.291 49 A HN 0.291 nan 8.150 nan 0.000 0.407 50 A N 0.356 123.237 122.820 0.100 0.000 1.903 50 A HA 0.550 4.870 4.320 -0.001 0.000 0.213 50 A C 0.529 178.299 177.584 0.311 0.000 1.185 50 A CA 1.768 53.934 52.037 0.215 0.000 0.628 50 A CB -0.415 18.769 19.000 0.307 0.000 0.830 50 A HN 1.845 nan 8.150 nan 0.000 0.446 51 F N -3.776 116.183 119.950 0.016 0.000 2.779 51 F HA 0.735 5.262 4.527 -0.001 0.000 0.316 51 F C -1.419 174.394 175.800 0.021 0.000 1.164 51 F CA -1.615 56.394 58.000 0.015 0.000 0.924 51 F CB 0.959 39.966 39.000 0.011 0.000 1.348 51 F HN -0.152 nan 8.300 nan 0.000 0.467 52 I N 1.715 122.234 120.570 -0.086 0.000 2.418 52 I HA 0.253 4.423 4.170 -0.001 0.000 0.287 52 I C -1.210 174.895 176.117 -0.020 0.000 1.008 52 I CA -0.543 60.642 61.300 -0.192 0.000 1.104 52 I CB 1.521 39.500 38.000 -0.035 0.000 1.264 52 I HN 0.505 nan 8.210 nan 0.000 0.438 53 D N 6.606 126.925 120.400 -0.135 0.000 2.352 53 D HA 0.191 4.830 4.640 -0.001 0.000 0.245 53 D C 0.945 177.284 176.300 0.065 0.000 1.224 53 D CA 0.067 54.138 54.000 0.118 0.000 0.879 53 D CB 1.068 41.945 40.800 0.128 0.000 1.057 53 D HN 0.460 nan 8.370 nan 0.000 0.491 54 L N 2.368 123.645 121.223 0.089 0.000 2.191 54 L HA -0.114 4.225 4.340 -0.001 0.000 0.212 54 L C 1.386 178.287 176.870 0.050 0.000 1.103 54 L CA 0.923 55.800 54.840 0.061 0.000 0.769 54 L CB -0.291 41.806 42.059 0.063 0.000 0.908 54 L HN 0.394 nan 8.230 nan 0.000 0.438 55 S N -1.507 114.226 115.700 0.056 0.000 2.794 55 S HA 0.397 4.866 4.470 -0.001 0.000 0.244 55 S C 0.246 174.872 174.600 0.044 0.000 1.045 55 S CA -0.385 57.840 58.200 0.043 0.000 1.114 55 S CB 0.375 63.599 63.200 0.040 0.000 1.085 55 S HN 0.161 nan 8.310 nan 0.000 0.488 56 G N 1.696 110.522 108.800 0.044 0.000 2.532 56 G HA2 0.663 4.622 3.960 -0.001 0.000 0.291 56 G HA3 0.663 4.622 3.960 -0.001 0.000 0.291 56 G C -2.951 171.962 174.900 0.022 0.000 1.349 56 G CA -2.019 43.107 45.100 0.043 0.000 1.038 56 G HN 0.325 nan 8.290 nan 0.000 0.518 57 P HA 0.087 nan 4.420 nan 0.000 0.267 57 P C 0.803 178.102 177.300 -0.001 0.000 1.205 57 P CA -0.376 62.729 63.100 0.009 0.000 0.765 57 P CB 1.082 32.788 31.700 0.011 0.000 0.828 58 K N 3.138 123.537 120.400 -0.002 0.000 2.113 58 K HA -0.217 4.103 4.320 -0.001 0.000 0.208 58 K C 0.629 177.222 176.600 -0.012 0.000 1.047 58 K CA 1.989 58.272 56.287 -0.007 0.000 0.928 58 K CB -0.312 32.184 32.500 -0.007 0.000 0.716 58 K HN 0.344 nan 8.250 nan 0.000 0.446 59 D N 0.833 121.226 120.400 -0.011 0.000 2.103 59 D HA -0.096 4.543 4.640 -0.001 0.000 0.199 59 D C 1.931 178.218 176.300 -0.021 0.000 0.978 59 D CA 1.023 55.015 54.000 -0.014 0.000 0.829 59 D CB -0.127 40.668 40.800 -0.009 0.000 0.981 59 D HN 0.380 nan 8.370 nan 0.000 0.464 60 E N 0.321 120.506 120.200 -0.024 0.000 2.038 60 E HA -0.141 4.208 4.350 -0.001 0.000 0.195 60 E C 2.281 178.842 176.600 -0.066 0.000 1.000 60 E CA 0.915 57.289 56.400 -0.043 0.000 0.803 60 E CB -0.019 29.657 29.700 -0.040 0.000 0.750 60 E HN 0.075 nan 8.360 nan 0.000 0.448 61 V N 0.998 120.879 119.914 -0.055 0.000 2.255 61 V HA -0.289 3.830 4.120 -0.001 0.000 0.247 61 V C 2.490 178.559 176.094 -0.041 0.000 1.051 61 V CA 1.981 64.246 62.300 -0.058 0.000 1.018 61 V CB -0.685 31.120 31.823 -0.030 0.000 0.641 61 V HN 0.281 nan 8.190 nan 0.000 0.445 62 S N -0.050 115.634 115.700 -0.026 0.000 2.365 62 S HA -0.262 4.207 4.470 -0.001 0.000 0.225 62 S C 2.137 176.724 174.600 -0.021 0.000 1.039 62 S CA 1.988 60.177 58.200 -0.017 0.000 1.033 62 S CB -0.458 62.734 63.200 -0.014 0.000 0.887 62 S HN 0.636 nan 8.310 nan 0.000 0.447 63 A N 1.512 124.315 122.820 -0.029 0.000 1.883 63 A HA 0.143 4.462 4.320 -0.001 0.000 0.217 63 A C 2.530 180.090 177.584 -0.040 0.000 1.186 63 A CA 2.098 54.117 52.037 -0.030 0.000 0.624 63 A CB -1.545 17.436 19.000 -0.031 0.000 0.822 63 A HN 0.846 nan 8.150 nan 0.000 0.444 64 A N -0.273 122.509 122.820 -0.062 0.000 1.883 64 A HA -0.111 4.208 4.320 -0.001 0.000 0.217 64 A C 2.194 179.755 177.584 -0.038 0.000 1.186 64 A CA 1.657 53.648 52.037 -0.077 0.000 0.624 64 A CB -0.708 18.206 19.000 -0.143 0.000 0.822 64 A HN 0.486 nan 8.150 nan 0.000 0.444 65 L N -0.455 120.756 121.223 -0.021 0.000 2.042 65 L HA -0.230 4.109 4.340 -0.001 0.000 0.210 65 L C 2.143 179.016 176.870 0.004 0.000 1.076 65 L CA 1.620 56.467 54.840 0.012 0.000 0.749 65 L CB -0.686 41.386 42.059 0.021 0.000 0.893 65 L HN 0.318 nan 8.230 nan 0.000 0.432 66 D N -0.312 120.084 120.400 -0.007 0.000 2.144 66 D HA -0.144 4.495 4.640 -0.001 0.000 0.199 66 D C 2.353 178.644 176.300 -0.015 0.000 0.984 66 D CA 1.061 55.056 54.000 -0.009 0.000 0.834 66 D CB -0.121 40.673 40.800 -0.009 0.000 0.955 66 D HN 0.228 nan 8.370 nan 0.000 0.465 67 R N 0.266 120.752 120.500 -0.023 0.000 2.075 67 R HA -0.073 4.266 4.340 -0.001 0.000 0.232 67 R C 2.403 178.680 176.300 -0.039 0.000 1.126 67 R CA 1.292 57.370 56.100 -0.037 0.000 0.963 67 R CB -0.266 30.002 30.300 -0.053 0.000 0.858 67 R HN 0.257 nan 8.270 nan 0.000 0.435 68 V N -1.658 118.248 119.914 -0.012 0.000 2.788 68 V HA 0.077 4.196 4.120 -0.001 0.000 0.251 68 V C 0.880 176.996 176.094 0.035 0.000 1.068 68 V CA 0.579 62.899 62.300 0.033 0.000 1.090 68 V CB -0.127 31.761 31.823 0.109 0.000 0.710 68 V HN 0.023 nan 8.190 nan 0.000 0.467 69 M N 2.929 122.514 119.600 -0.024 0.000 2.185 69 M HA 0.392 4.871 4.480 -0.001 0.000 0.357 69 M C 0.644 176.901 176.300 -0.071 0.000 1.260 69 M CA 0.269 55.497 55.300 -0.119 0.000 1.124 69 M CB 0.685 33.216 32.600 -0.115 0.000 1.600 69 M HN 0.635 nan 8.290 nan 0.000 0.467 70 S N 1.667 117.318 115.700 -0.082 0.000 2.580 70 S HA 0.107 4.576 4.470 -0.001 0.000 0.266 70 S C 0.097 174.691 174.600 -0.009 0.000 1.354 70 S CA -0.572 57.621 58.200 -0.012 0.000 1.008 70 S CB 0.638 63.853 63.200 0.025 0.000 0.898 70 S HN 0.661 nan 8.310 nan 0.000 0.555 71 D N 0.303 120.716 120.400 0.022 0.000 2.362 71 D HA 0.046 4.685 4.640 -0.001 0.000 0.238 71 D C 0.111 176.437 176.300 0.042 0.000 1.212 71 D CA 0.014 54.031 54.000 0.028 0.000 0.902 71 D CB 0.385 41.208 40.800 0.038 0.000 1.180 71 D HN 0.727 nan 8.370 nan 0.000 0.445 72 E N 1.188 121.414 120.200 0.042 0.000 2.299 72 E HA 0.158 4.507 4.350 -0.001 0.000 0.272 72 E C -0.374 176.286 176.600 0.101 0.000 1.043 72 E CA -0.249 56.188 56.400 0.061 0.000 0.895 72 E CB 0.316 30.040 29.700 0.041 0.000 1.011 72 E HN 0.332 nan 8.360 nan 0.000 0.432 73 I N 4.747 125.416 120.570 0.166 0.000 2.342 73 I HA 0.152 4.321 4.170 -0.001 0.000 0.291 73 I C -0.587 175.677 176.117 0.246 0.000 1.010 73 I CA -0.760 60.666 61.300 0.210 0.000 1.308 73 I CB 1.422 39.597 38.000 0.292 0.000 1.400 73 I HN 0.260 nan 8.210 nan 0.000 0.488 74 V N 7.515 127.538 119.914 0.182 0.000 2.378 74 V HA 0.327 4.447 4.120 -0.001 0.000 0.288 74 V C 0.142 176.330 176.094 0.157 0.000 1.016 74 V CA -0.633 61.769 62.300 0.171 0.000 0.840 74 V CB 1.452 33.338 31.823 0.106 0.000 0.994 74 V HN 0.496 nan 8.190 nan 0.000 0.431 75 L N 4.410 125.749 121.223 0.193 0.000 2.360 75 L HA 0.297 4.636 4.340 -0.001 0.000 0.276 75 L C 0.515 177.439 176.870 0.089 0.000 1.121 75 L CA -0.262 54.656 54.840 0.129 0.000 0.845 75 L CB 0.427 42.567 42.059 0.134 0.000 1.143 75 L HN 0.590 nan 8.230 nan 0.000 0.452 76 D N 2.784 123.222 120.400 0.064 0.000 2.362 76 D HA -0.012 4.627 4.640 -0.001 0.000 0.238 76 D C 0.308 176.635 176.300 0.044 0.000 1.212 76 D CA -0.056 53.973 54.000 0.050 0.000 0.902 76 D CB 0.646 41.470 40.800 0.040 0.000 1.180 76 D HN 0.358 nan 8.370 nan 0.000 0.445 77 E N -0.063 120.159 120.200 0.038 0.000 2.415 77 E HA 0.192 4.541 4.350 -0.001 0.000 0.263 77 E C 1.052 177.669 176.600 0.028 0.000 0.995 77 E CA 0.332 56.752 56.400 0.033 0.000 0.915 77 E CB 0.557 30.274 29.700 0.028 0.000 0.951 77 E HN 0.690 nan 8.360 nan 0.000 0.449 78 G N 3.405 112.220 108.800 0.025 0.000 2.179 78 G HA2 -0.347 3.612 3.960 -0.001 0.000 0.257 78 G HA3 -0.347 3.612 3.960 -0.001 0.000 0.257 78 G C 0.269 175.176 174.900 0.012 0.000 1.010 78 G CA 0.926 46.037 45.100 0.017 0.000 0.736 78 G HN 0.524 nan 8.290 nan 0.000 0.513 79 E N 0.052 120.259 120.200 0.012 0.000 2.242 79 E HA 0.718 5.067 4.350 -0.001 0.000 0.275 79 E C 0.486 177.049 176.600 -0.062 0.000 1.002 79 E CA -0.108 56.290 56.400 -0.003 0.000 0.841 79 E CB 1.002 30.711 29.700 0.016 0.000 1.109 79 E HN 0.664 nan 8.360 nan 0.000 0.394 80 A N 3.450 126.177 122.820 -0.156 0.000 2.311 80 A HA 0.509 4.828 4.320 -0.001 0.000 0.334 80 A C -1.363 175.958 177.584 -0.439 0.000 1.139 80 A CA -0.601 51.221 52.037 -0.358 0.000 0.830 80 A CB 0.578 19.196 19.000 -0.637 0.000 1.234 80 A HN 0.661 nan 8.150 nan 0.000 0.483 81 F N 1.246 120.814 119.950 -0.636 0.000 2.415 81 F HA 0.584 5.110 4.527 -0.001 0.000 0.348 81 F C -1.129 174.314 175.800 -0.596 0.000 1.119 81 F CA -0.345 57.277 58.000 -0.631 0.000 1.069 81 F CB 0.753 39.135 39.000 -1.029 0.000 1.124 81 F HN 0.503 nan 8.300 nan 0.000 0.472 82 Y N 7.191 127.150 120.300 -0.568 0.000 2.454 82 Y HA 0.368 4.918 4.550 -0.001 0.000 0.345 82 Y C -0.459 175.195 175.900 -0.410 0.000 0.970 82 Y CA -0.703 57.148 58.100 -0.415 0.000 1.204 82 Y CB 0.891 39.134 38.460 -0.362 0.000 1.122 82 Y HN 0.452 nan 8.280 nan 0.000 0.514 83 L N 5.670 126.838 121.223 -0.092 0.000 2.255 83 L HA 0.312 4.652 4.340 -0.001 0.000 0.289 83 L C -0.311 176.487 176.870 -0.121 0.000 1.046 83 L CA -0.208 54.657 54.840 0.041 0.000 0.816 83 L CB -0.272 41.837 42.059 0.082 0.000 1.197 83 L HN 0.550 nan 8.230 nan 0.000 0.427 84 H N 5.192 124.265 119.070 0.004 0.000 2.505 84 H HA 0.307 4.862 4.556 -0.001 0.000 0.351 84 H C -2.186 173.094 175.328 -0.079 0.000 1.151 84 H CA -1.722 54.308 56.048 -0.030 0.000 1.339 84 H CB 0.967 30.712 29.762 -0.028 0.000 1.483 84 H HN 0.422 nan 8.280 nan 0.000 0.558 85 P HA -0.059 nan 4.420 nan 0.000 0.264 85 P C 0.854 178.101 177.300 -0.089 0.000 1.183 85 P CA 1.365 64.416 63.100 -0.082 0.000 0.763 85 P CB 0.317 32.001 31.700 -0.026 0.000 0.807 86 G N 1.092 109.742 108.800 -0.250 0.000 2.176 86 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.253 86 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.253 86 G C -0.050 174.857 174.900 0.011 0.000 0.979 86 G CA -0.285 44.772 45.100 -0.071 0.000 0.641 86 G HN 0.519 nan 8.290 nan 0.000 0.530 87 E N -0.278 119.854 120.200 -0.113 0.000 2.166 87 E HA 0.602 4.952 4.350 -0.001 0.000 0.275 87 E C -0.410 176.295 176.600 0.175 0.000 0.941 87 E CA -0.886 55.572 56.400 0.097 0.000 0.784 87 E CB 2.170 31.962 29.700 0.155 0.000 1.115 87 E HN 0.299 nan 8.360 nan 0.000 0.399 88 L N 2.148 123.553 121.223 0.305 0.000 2.295 88 L HA 0.666 5.005 4.340 -0.001 0.000 0.285 88 L C -0.905 176.265 176.870 0.501 0.000 1.035 88 L CA -0.243 54.816 54.840 0.365 0.000 0.806 88 L CB 1.184 43.325 42.059 0.138 0.000 1.214 88 L HN 0.581 nan 8.230 nan 0.000 0.426 89 A N 5.263 128.389 122.820 0.510 0.000 2.556 89 A HA 0.810 5.129 4.320 -0.001 0.000 0.294 89 A C -1.584 176.194 177.584 0.323 0.000 1.091 89 A CA -0.716 51.616 52.037 0.492 0.000 0.704 89 A CB 1.241 20.511 19.000 0.450 0.000 1.300 89 A HN 0.682 nan 8.150 nan 0.000 0.406 90 L N 0.391 121.711 121.223 0.162 0.000 2.331 90 L HA 0.865 5.204 4.340 -0.001 0.000 0.275 90 L C 0.441 177.241 176.870 -0.116 0.000 1.022 90 L CA -0.444 54.391 54.840 -0.009 0.000 0.812 90 L CB 1.700 43.732 42.059 -0.046 0.000 1.257 90 L HN 1.008 nan 8.230 nan 0.000 0.435 91 A N 1.861 124.505 122.820 -0.292 0.000 2.593 91 A HA 0.891 5.211 4.320 -0.001 0.000 0.304 91 A C -1.628 175.701 177.584 -0.424 0.000 1.233 91 A CA -0.539 51.188 52.037 -0.517 0.000 0.661 91 A CB 1.931 20.662 19.000 -0.449 0.000 1.338 91 A HN 0.411 nan 8.150 nan 0.000 0.495 92 V N -0.072 119.590 119.914 -0.419 0.000 3.120 92 V HA 0.641 4.760 4.120 -0.001 0.000 0.303 92 V C 0.028 176.007 176.094 -0.192 0.000 1.238 92 V CA 0.198 62.340 62.300 -0.262 0.000 1.008 92 V CB 2.302 34.009 31.823 -0.194 0.000 1.064 92 V HN 1.705 nan 8.190 nan 0.000 0.434 93 T N 2.774 117.255 114.554 -0.121 0.000 2.900 93 T HA 0.182 4.532 4.350 -0.001 0.000 0.307 93 T C 0.952 175.628 174.700 -0.040 0.000 1.065 93 T CA 0.032 62.095 62.100 -0.061 0.000 1.105 93 T CB 0.836 69.686 68.868 -0.031 0.000 0.979 93 T HN 0.603 nan 8.240 nan 0.000 0.544 94 L N 0.604 121.817 121.223 -0.015 0.000 2.046 94 L HA 0.163 4.502 4.340 -0.001 0.000 0.208 94 L C 0.979 177.855 176.870 0.010 0.000 1.077 94 L CA 1.692 56.530 54.840 -0.002 0.000 0.747 94 L CB -1.185 40.881 42.059 0.012 0.000 0.896 94 L HN 0.781 nan 8.230 nan 0.000 0.432 95 E N -0.818 119.395 120.200 0.021 0.000 2.301 95 E HA 0.243 4.593 4.350 -0.001 0.000 0.275 95 E C -0.155 176.477 176.600 0.053 0.000 1.030 95 E CA -0.013 56.409 56.400 0.037 0.000 0.852 95 E CB 0.988 30.718 29.700 0.050 0.000 1.060 95 E HN 0.076 nan 8.360 nan 0.000 0.401 96 S N 1.959 117.690 115.700 0.052 0.000 2.525 96 S HA 0.459 4.929 4.470 -0.001 0.000 0.278 96 S C -0.648 174.007 174.600 0.092 0.000 1.234 96 S CA -0.742 57.498 58.200 0.068 0.000 1.058 96 S CB 0.413 63.624 63.200 0.020 0.000 0.983 96 S HN 0.268 nan 8.310 nan 0.000 0.495 97 V N 4.456 124.466 119.914 0.161 0.000 2.555 97 V HA 0.550 4.670 4.120 -0.001 0.000 0.302 97 V C -0.054 176.146 176.094 0.176 0.000 1.038 97 V CA -0.707 61.708 62.300 0.191 0.000 0.887 97 V CB 2.002 33.984 31.823 0.266 0.000 0.991 97 V HN 0.929 nan 8.190 nan 0.000 0.434 98 T N 5.934 120.558 114.554 0.118 0.000 2.809 98 T HA 0.610 4.960 4.350 -0.001 0.000 0.284 98 T C -0.561 174.212 174.700 0.123 0.000 0.992 98 T CA -0.326 61.820 62.100 0.076 0.000 0.957 98 T CB 0.843 69.718 68.868 0.011 0.000 0.942 98 T HN 0.346 nan 8.240 nan 0.000 0.439 99 L N 5.725 127.043 121.223 0.158 0.000 2.317 99 L HA 0.516 4.855 4.340 -0.001 0.000 0.281 99 L C -1.891 175.062 176.870 0.137 0.000 1.024 99 L CA -2.369 52.571 54.840 0.166 0.000 0.810 99 L CB 1.881 44.050 42.059 0.183 0.000 1.240 99 L HN 0.343 nan 8.230 nan 0.000 0.427 100 P HA 0.066 nan 4.420 nan 0.000 0.275 100 P C 0.135 177.512 177.300 0.129 0.000 1.270 100 P CA -0.334 62.845 63.100 0.132 0.000 0.791 100 P CB 0.881 32.680 31.700 0.164 0.000 1.089 101 A N 0.243 123.125 122.820 0.104 0.000 2.119 101 A HA -0.098 4.221 4.320 -0.001 0.000 0.217 101 A C 1.156 178.802 177.584 0.104 0.000 1.153 101 A CA 1.409 53.502 52.037 0.093 0.000 0.692 101 A CB -1.067 17.973 19.000 0.067 0.000 0.799 101 A HN 0.639 nan 8.150 nan 0.000 0.458 102 D N -1.407 119.077 120.400 0.141 0.000 2.463 102 D HA 0.367 5.007 4.640 -0.001 0.000 0.224 102 D C -0.216 176.201 176.300 0.195 0.000 1.174 102 D CA -0.161 53.937 54.000 0.163 0.000 0.829 102 D CB 0.036 40.943 40.800 0.179 0.000 0.993 102 D HN 0.229 nan 8.370 nan 0.000 0.497 103 L N -0.026 121.288 121.223 0.151 0.000 2.466 103 L HA 0.588 4.928 4.340 -0.001 0.000 0.258 103 L C -1.810 175.080 176.870 0.033 0.000 0.973 103 L CA -1.041 53.856 54.840 0.095 0.000 0.826 103 L CB 2.443 44.570 42.059 0.114 0.000 1.372 103 L HN -0.124 nan 8.230 nan 0.000 0.409 104 V N 2.707 122.602 119.914 -0.032 0.000 2.823 104 V HA 0.986 5.105 4.120 -0.001 0.000 0.312 104 V C -0.251 175.603 176.094 -0.399 0.000 1.072 104 V CA 0.281 62.444 62.300 -0.230 0.000 0.937 104 V CB 1.982 33.642 31.823 -0.271 0.000 1.013 104 V HN 0.918 nan 8.190 nan 0.000 0.430 105 G N 3.772 112.149 108.800 -0.705 0.000 2.473 105 G HA2 0.696 4.655 3.960 -0.001 0.000 0.321 105 G HA3 0.696 4.655 3.960 -0.001 0.000 0.321 105 G C -2.082 172.069 174.900 -1.248 0.000 1.200 105 G CA -0.667 43.921 45.100 -0.853 0.000 0.963 105 G HN 0.753 nan 8.290 nan 0.000 0.483 106 W N 0.791 121.733 121.300 -0.596 0.000 2.968 106 W HA 0.439 5.099 4.660 -0.001 0.000 0.337 106 W C -0.745 175.476 176.519 -0.495 0.000 1.060 106 W CA -0.792 56.177 57.345 -0.626 0.000 1.240 106 W CB 2.114 31.236 29.460 -0.563 0.000 1.370 106 W HN 0.447 nan 8.180 nan 0.000 0.459 107 L N 5.065 126.149 121.223 -0.232 0.000 2.281 107 L HA 0.446 4.785 4.340 -0.001 0.000 0.285 107 L C -0.234 176.683 176.870 0.078 0.000 1.074 107 L CA 0.489 55.261 54.840 -0.113 0.000 0.817 107 L CB 0.119 42.086 42.059 -0.154 0.000 1.168 107 L HN 0.287 nan 8.230 nan 0.000 0.434 108 D N 3.376 123.821 120.400 0.076 0.000 2.268 108 D HA 0.441 5.080 4.640 -0.001 0.000 0.249 108 D C 0.211 176.583 176.300 0.120 0.000 1.008 108 D CA -0.109 53.970 54.000 0.132 0.000 0.939 108 D CB 1.847 42.697 40.800 0.082 0.000 1.170 108 D HN 0.697 nan 8.370 nan 0.000 0.468 109 G N 0.334 109.221 108.800 0.145 0.000 2.735 109 G HA2 0.368 4.327 3.960 -0.001 0.000 0.192 109 G HA3 0.368 4.327 3.960 -0.001 0.000 0.192 109 G C -0.249 174.700 174.900 0.081 0.000 1.547 109 G CA -0.270 44.901 45.100 0.119 0.000 1.080 109 G HN 0.343 nan 8.290 nan 0.000 0.569 110 R N -1.288 119.252 120.500 0.068 0.000 2.604 110 R HA 0.369 4.708 4.340 -0.001 0.000 0.281 110 R C 0.735 177.057 176.300 0.035 0.000 1.020 110 R CA -0.442 55.686 56.100 0.047 0.000 0.899 110 R CB 1.940 32.266 30.300 0.044 0.000 1.205 110 R HN 0.471 nan 8.270 nan 0.000 0.450 111 S N 0.698 116.413 115.700 0.026 0.000 2.383 111 S HA -0.156 4.314 4.470 -0.001 0.000 0.229 111 S C 1.422 176.031 174.600 0.015 0.000 1.030 111 S CA 2.080 60.291 58.200 0.018 0.000 1.002 111 S CB 0.067 63.275 63.200 0.014 0.000 0.829 111 S HN 0.641 nan 8.310 nan 0.000 0.467 112 S N 1.110 116.819 115.700 0.015 0.000 2.382 112 S HA 0.023 4.492 4.470 -0.001 0.000 0.228 112 S C 1.692 176.296 174.600 0.007 0.000 1.027 112 S CA 1.237 59.443 58.200 0.010 0.000 0.991 112 S CB -0.328 62.878 63.200 0.009 0.000 0.823 112 S HN 0.466 nan 8.310 nan 0.000 0.469 113 L N 0.779 122.010 121.223 0.013 0.000 2.162 113 L HA 0.074 4.413 4.340 -0.001 0.000 0.205 113 L C 2.747 179.624 176.870 0.011 0.000 1.086 113 L CA 0.823 55.668 54.840 0.009 0.000 0.778 113 L CB -0.672 41.401 42.059 0.023 0.000 0.928 113 L HN 0.274 nan 8.230 nan 0.000 0.446 114 A N 0.683 123.515 122.820 0.019 0.000 1.917 114 A HA -0.223 4.096 4.320 -0.001 0.000 0.219 114 A C 2.294 179.884 177.584 0.010 0.000 1.182 114 A CA 1.626 53.673 52.037 0.017 0.000 0.633 114 A CB -0.526 18.484 19.000 0.017 0.000 0.819 114 A HN 0.359 nan 8.150 nan 0.000 0.448 115 R N -0.849 119.655 120.500 0.006 0.000 2.339 115 R HA 0.166 4.506 4.340 -0.001 0.000 0.199 115 R C 0.566 176.865 176.300 -0.002 0.000 1.018 115 R CA 0.504 56.605 56.100 0.002 0.000 1.036 115 R CB -0.213 30.088 30.300 0.002 0.000 0.899 115 R HN 0.491 nan 8.270 nan 0.000 0.473 116 L N -1.161 120.058 121.223 -0.006 0.000 2.906 116 L HA 0.322 4.662 4.340 -0.001 0.000 0.255 116 L C 0.936 177.795 176.870 -0.018 0.000 1.166 116 L CA 0.003 54.834 54.840 -0.015 0.000 0.977 116 L CB 1.014 43.059 42.059 -0.024 0.000 1.313 116 L HN 0.319 nan 8.230 nan 0.000 0.549 117 G N 1.102 109.900 108.800 -0.004 0.000 2.157 117 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.248 117 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.248 117 G C -0.102 174.804 174.900 0.010 0.000 0.979 117 G CA -0.009 45.094 45.100 0.006 0.000 0.650 117 G HN 0.170 nan 8.290 nan 0.000 0.529 118 L N 1.835 123.060 121.223 0.004 0.000 2.342 118 L HA 0.739 5.078 4.340 -0.001 0.000 0.285 118 L C 0.729 177.652 176.870 0.088 0.000 1.095 118 L CA -0.333 54.518 54.840 0.018 0.000 0.843 118 L CB 0.299 42.335 42.059 -0.039 0.000 1.201 118 L HN 0.234 nan 8.230 nan 0.000 0.445 119 M N 5.058 124.741 119.600 0.138 0.000 2.185 119 M HA 0.168 4.647 4.480 -0.001 0.000 0.357 119 M C 1.086 177.529 176.300 0.238 0.000 1.260 119 M CA -0.264 55.108 55.300 0.120 0.000 1.124 119 M CB 1.340 33.986 32.600 0.077 0.000 1.600 119 M HN 0.580 nan 8.290 nan 0.000 0.467 120 V N -0.224 119.797 119.914 0.178 0.000 3.650 120 V HA 0.227 4.346 4.120 -0.001 0.000 0.271 120 V C -0.113 176.014 176.094 0.056 0.000 1.281 120 V CA 0.557 62.972 62.300 0.191 0.000 1.120 120 V CB -1.334 30.618 31.823 0.214 0.000 0.856 120 V HN 1.018 nan 8.190 nan 0.000 0.443 121 H N -2.775 116.290 119.070 -0.008 0.000 3.017 121 H HA 0.769 5.324 4.556 -0.001 0.000 0.346 121 H C -1.630 173.680 175.328 -0.030 0.000 1.286 121 H CA -0.973 55.043 56.048 -0.052 0.000 1.120 121 H CB 1.859 31.590 29.762 -0.051 0.000 1.860 121 H HN -0.139 nan 8.280 nan 0.000 0.542 122 V N 2.923 122.835 119.914 -0.002 0.000 2.250 122 V HA 0.185 4.304 4.120 -0.001 0.000 0.268 122 V C 0.309 176.427 176.094 0.039 0.000 1.043 122 V CA -0.011 62.253 62.300 -0.059 0.000 0.814 122 V CB 0.097 31.896 31.823 -0.040 0.000 1.072 122 V HN 1.257 nan 8.190 nan 0.000 0.451 123 T N 0.969 115.554 114.554 0.051 0.000 3.538 123 T HA -0.206 4.143 4.350 -0.001 0.000 0.385 123 T C 0.086 174.880 174.700 0.158 0.000 0.766 123 T CA 0.958 63.137 62.100 0.131 0.000 1.906 123 T CB -1.286 67.596 68.868 0.022 0.000 1.760 123 T HN 1.891 nan 8.240 nan 0.000 0.678 124 A N 1.501 124.470 122.820 0.250 0.000 2.684 124 A HA 0.672 4.991 4.320 -0.001 0.000 0.289 124 A C 0.133 177.691 177.584 -0.043 0.000 1.139 124 A CA -0.197 51.887 52.037 0.078 0.000 0.793 124 A CB 0.358 19.365 19.000 0.013 0.000 1.334 124 A HN 1.211 nan 8.150 nan 0.000 0.408 125 H N -0.199 118.682 119.070 -0.315 0.000 3.052 125 H HA 0.432 4.988 4.556 -0.001 0.000 0.257 125 H C 0.406 175.550 175.328 -0.308 0.000 1.193 125 H CA -0.413 55.361 56.048 -0.457 0.000 1.072 125 H CB 0.275 29.520 29.762 -0.862 0.000 1.685 125 H HN 0.463 nan 8.280 nan 0.000 0.630 126 R N 1.937 122.207 120.500 -0.383 0.000 2.298 126 R HA 0.222 4.561 4.340 -0.001 0.000 0.310 126 R C -0.814 175.022 176.300 -0.773 0.000 1.068 126 R CA -0.600 54.994 56.100 -0.843 0.000 0.957 126 R CB 0.545 30.454 30.300 -0.651 0.000 1.003 126 R HN 0.257 nan 8.270 nan 0.000 0.454 127 I N 4.530 124.567 120.570 -0.889 0.000 2.328 127 I HA 0.208 4.377 4.170 -0.001 0.000 0.287 127 I C 0.071 175.845 176.117 -0.571 0.000 1.012 127 I CA -0.619 60.216 61.300 -0.775 0.000 1.195 127 I CB 1.118 38.707 38.000 -0.685 0.000 1.350 127 I HN 0.554 nan 8.210 nan 0.000 0.464 128 D N 8.160 128.299 120.400 -0.434 0.000 2.344 128 D HA 0.211 4.850 4.640 -0.001 0.000 0.244 128 D C -2.176 174.107 176.300 -0.029 0.000 1.134 128 D CA -0.864 53.008 54.000 -0.213 0.000 0.930 128 D CB 1.038 41.770 40.800 -0.114 0.000 1.175 128 D HN 0.258 nan 8.370 nan 0.000 0.437 129 P HA 0.024 nan 4.420 nan 0.000 0.264 129 P C 0.730 178.119 177.300 0.149 0.000 1.193 129 P CA 0.325 63.474 63.100 0.082 0.000 0.763 129 P CB 0.641 32.385 31.700 0.072 0.000 0.810 130 G N 2.167 111.060 108.800 0.155 0.000 2.175 130 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.244 130 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.244 130 G C -0.034 174.982 174.900 0.193 0.000 0.982 130 G CA -0.304 44.891 45.100 0.158 0.000 0.641 130 G HN 0.636 nan 8.290 nan 0.000 0.527 131 W N 1.518 122.836 121.300 0.030 0.000 2.223 131 W HA 0.586 5.245 4.660 -0.001 0.000 0.334 131 W C -0.297 176.226 176.519 0.007 0.000 1.334 131 W CA 0.772 58.100 57.345 -0.029 0.000 1.246 131 W CB 1.166 30.512 29.460 -0.189 0.000 1.184 131 W HN 0.364 nan 8.180 nan 0.000 0.563 132 S N 4.176 119.286 115.700 -0.984 0.000 2.737 132 S HA 0.655 5.124 4.470 -0.001 0.000 0.269 132 S C -0.447 173.585 174.600 -0.946 0.000 1.150 132 S CA 0.285 58.062 58.200 -0.706 0.000 1.077 132 S CB 0.268 63.276 63.200 -0.321 0.000 1.075 132 S HN 1.073 nan 8.310 nan 0.000 0.476 133 G N 2.108 110.532 108.800 -0.626 0.000 2.337 133 G HA2 0.273 4.232 3.960 -0.001 0.000 0.298 133 G HA3 0.273 4.232 3.960 -0.001 0.000 0.298 133 G C -0.762 174.232 174.900 0.156 0.000 1.335 133 G CA -0.454 44.481 45.100 -0.275 0.000 0.875 133 G HN 0.839 nan 8.290 nan 0.000 0.579 134 C N -0.293 119.090 119.300 0.138 0.000 2.656 134 C HA 0.594 5.053 4.460 -0.001 0.000 0.391 134 C C 0.905 176.053 174.990 0.263 0.000 1.300 134 C CA -0.036 59.081 59.018 0.164 0.000 2.302 134 C CB -0.388 27.386 27.740 0.056 0.000 2.655 134 C HN 0.506 nan 8.230 nan 0.000 0.656 135 I N 1.875 122.504 120.570 0.099 0.000 2.354 135 I HA 0.278 4.447 4.170 -0.001 0.000 0.292 135 I C -0.172 175.867 176.117 -0.130 0.000 0.989 135 I CA -0.184 61.088 61.300 -0.047 0.000 1.188 135 I CB 1.143 39.046 38.000 -0.162 0.000 1.342 135 I HN 0.334 nan 8.210 nan 0.000 0.457 136 V N 7.504 127.309 119.914 -0.182 0.000 2.530 136 V HA 0.259 4.379 4.120 -0.001 0.000 0.282 136 V C 0.185 176.109 176.094 -0.283 0.000 1.048 136 V CA -0.302 61.866 62.300 -0.221 0.000 0.997 136 V CB 1.204 32.902 31.823 -0.208 0.000 0.987 136 V HN 0.443 nan 8.190 nan 0.000 0.477 137 L N 4.433 125.447 121.223 -0.348 0.000 2.307 137 L HA 0.706 5.045 4.340 -0.001 0.000 0.284 137 L C 0.298 176.898 176.870 -0.451 0.000 1.023 137 L CA -0.556 53.995 54.840 -0.481 0.000 0.810 137 L CB 1.647 43.222 42.059 -0.806 0.000 1.231 137 L HN 0.687 nan 8.230 nan 0.000 0.423 138 A N 4.406 127.047 122.820 -0.298 0.000 2.444 138 A HA 0.570 4.889 4.320 -0.001 0.000 0.332 138 A C -0.685 176.869 177.584 -0.050 0.000 1.430 138 A CA -0.287 51.684 52.037 -0.111 0.000 0.975 138 A CB -0.309 18.679 19.000 -0.020 0.000 1.147 138 A HN 0.570 nan 8.150 nan 0.000 0.524 139 F N 1.444 121.455 119.950 0.103 0.000 2.396 139 F HA 0.437 4.963 4.527 -0.001 0.000 0.343 139 F C -0.020 175.900 175.800 0.201 0.000 1.104 139 F CA -0.216 57.854 58.000 0.117 0.000 1.161 139 F CB 1.092 40.149 39.000 0.095 0.000 1.146 139 F HN 0.613 nan 8.300 nan 0.000 0.522 140 Y N 3.514 123.964 120.300 0.250 0.000 2.421 140 Y HA 0.313 4.862 4.550 -0.001 0.000 0.339 140 Y C -0.950 175.011 175.900 0.101 0.000 0.996 140 Y CA -1.285 56.902 58.100 0.145 0.000 1.046 140 Y CB 1.187 39.688 38.460 0.069 0.000 1.226 140 Y HN 0.505 nan 8.280 nan 0.000 0.445 141 N N 2.788 121.141 118.700 -0.579 0.000 2.462 141 N HA 0.107 4.846 4.740 -0.001 0.000 0.242 141 N C 0.006 175.172 175.510 -0.573 0.000 1.010 141 N CA 0.302 53.110 53.050 -0.403 0.000 0.939 141 N CB 1.095 39.434 38.487 -0.246 0.000 1.127 141 N HN 0.677 nan 8.380 nan 0.000 0.509 142 S N 0.939 116.531 115.700 -0.179 0.000 2.575 142 S HA 0.241 4.710 4.470 -0.001 0.000 0.215 142 S C 1.037 175.641 174.600 0.007 0.000 0.966 142 S CA -0.306 57.918 58.200 0.040 0.000 0.911 142 S CB 0.025 63.353 63.200 0.213 0.000 0.780 142 S HN 0.435 nan 8.310 nan 0.000 0.514 143 G N 1.213 109.989 108.800 -0.039 0.000 2.525 143 G HA2 0.443 4.402 3.960 -0.001 0.000 0.287 143 G HA3 0.443 4.402 3.960 -0.001 0.000 0.287 143 G C 0.429 175.313 174.900 -0.025 0.000 1.350 143 G CA -0.681 44.405 45.100 -0.024 0.000 1.039 143 G HN 0.141 nan 8.290 nan 0.000 0.513 144 K N -1.210 119.180 120.400 -0.017 0.000 2.354 144 K HA 0.267 4.586 4.320 -0.001 0.000 0.194 144 K C 0.046 176.640 176.600 -0.010 0.000 1.038 144 K CA 0.061 56.343 56.287 -0.009 0.000 1.052 144 K CB 0.369 32.868 32.500 -0.003 0.000 0.861 144 K HN 0.152 nan 8.250 nan 0.000 0.535 145 L N 1.620 122.830 121.223 -0.023 0.000 2.354 145 L HA 0.378 4.718 4.340 -0.001 0.000 0.269 145 L C -2.555 174.282 176.870 -0.056 0.000 1.005 145 L CA -2.175 52.649 54.840 -0.027 0.000 0.819 145 L CB 1.745 43.788 42.059 -0.026 0.000 1.311 145 L HN -0.202 nan 8.230 nan 0.000 0.423 146 P HA 0.166 nan 4.420 nan 0.000 0.268 146 P C -1.176 176.045 177.300 -0.132 0.000 1.205 146 P CA 0.070 63.054 63.100 -0.194 0.000 0.771 146 P CB 0.385 31.870 31.700 -0.358 0.000 0.858 147 L N 1.985 123.120 121.223 -0.147 0.000 2.305 147 L HA 0.576 4.916 4.340 -0.001 0.000 0.284 147 L C 0.399 177.179 176.870 -0.150 0.000 1.013 147 L CA -1.108 53.660 54.840 -0.119 0.000 0.819 147 L CB 1.676 43.657 42.059 -0.130 0.000 1.227 147 L HN 0.321 nan 8.230 nan 0.000 0.417 148 A N 5.953 128.680 122.820 -0.155 0.000 2.350 148 A HA 0.561 4.881 4.320 -0.001 0.000 0.293 148 A C -0.235 177.196 177.584 -0.255 0.000 1.231 148 A CA -0.272 51.556 52.037 -0.349 0.000 0.883 148 A CB -0.154 18.657 19.000 -0.315 0.000 1.133 148 A HN 0.671 nan 8.150 nan 0.000 0.533 149 L N 3.807 124.880 121.223 -0.249 0.000 2.272 149 L HA 0.523 4.862 4.340 -0.001 0.000 0.289 149 L C 0.286 177.109 176.870 -0.079 0.000 1.032 149 L CA -0.335 54.430 54.840 -0.125 0.000 0.810 149 L CB 0.972 42.983 42.059 -0.081 0.000 1.205 149 L HN 0.705 nan 8.230 nan 0.000 0.422 150 R N 3.133 123.620 120.500 -0.021 0.000 2.562 150 R HA 0.474 4.813 4.340 -0.001 0.000 0.298 150 R C -2.570 173.784 176.300 0.091 0.000 0.961 150 R CA -2.087 54.022 56.100 0.015 0.000 0.881 150 R CB 1.633 31.923 30.300 -0.017 0.000 1.159 150 R HN 0.290 nan 8.270 nan 0.000 0.450 151 P HA -0.055 nan 4.420 nan 0.000 0.264 151 P C 0.711 178.056 177.300 0.075 0.000 1.183 151 P CA 1.063 64.241 63.100 0.131 0.000 0.763 151 P CB 0.604 32.385 31.700 0.136 0.000 0.807 152 G N 2.129 110.967 108.800 0.064 0.000 2.254 152 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.225 152 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.225 152 G C 0.254 175.180 174.900 0.042 0.000 1.003 152 G CA 0.169 45.296 45.100 0.046 0.000 0.622 152 G HN 0.689 nan 8.290 nan 0.000 0.507 153 M N 1.332 120.960 119.600 0.046 0.000 2.252 153 M HA 0.541 5.020 4.480 -0.001 0.000 0.329 153 M C 0.455 176.783 176.300 0.046 0.000 1.101 153 M CA 0.103 55.427 55.300 0.039 0.000 1.117 153 M CB 0.306 32.926 32.600 0.032 0.000 1.563 153 M HN 0.074 nan 8.290 nan 0.000 0.445 154 L N 3.478 124.724 121.223 0.039 0.000 2.500 154 L HA 0.075 4.414 4.340 -0.001 0.000 0.272 154 L C 0.677 177.580 176.870 0.056 0.000 1.149 154 L CA -0.069 54.798 54.840 0.044 0.000 0.897 154 L CB 0.354 42.434 42.059 0.035 0.000 1.178 154 L HN 0.839 nan 8.230 nan 0.000 0.473 155 I N 1.515 122.129 120.570 0.073 0.000 4.323 155 I HA 0.402 4.571 4.170 -0.001 0.000 0.328 155 I C 0.771 176.955 176.117 0.110 0.000 1.310 155 I CA 0.315 61.682 61.300 0.113 0.000 1.186 155 I CB 0.721 38.823 38.000 0.170 0.000 1.130 155 I HN 0.616 nan 8.210 nan 0.000 0.411 156 G N 0.013 108.857 108.800 0.074 0.000 2.427 156 G HA2 0.704 4.663 3.960 -0.001 0.000 0.306 156 G HA3 0.704 4.663 3.960 -0.001 0.000 0.306 156 G C -1.931 172.992 174.900 0.039 0.000 1.280 156 G CA -0.053 45.084 45.100 0.063 0.000 0.837 156 G HN 0.362 nan 8.290 nan 0.000 0.482 157 A N -0.837 121.997 122.820 0.022 0.000 2.574 157 A HA 0.789 5.109 4.320 -0.001 0.000 0.297 157 A C -1.363 176.193 177.584 -0.046 0.000 1.062 157 A CA -0.493 51.548 52.037 0.007 0.000 0.686 157 A CB 1.328 20.340 19.000 0.019 0.000 1.285 157 A HN 0.941 nan 8.150 nan 0.000 0.403 158 L N 2.063 123.239 121.223 -0.079 0.000 2.322 158 L HA 0.656 4.995 4.340 -0.001 0.000 0.281 158 L C 0.591 177.272 176.870 -0.315 0.000 1.014 158 L CA -0.546 54.128 54.840 -0.278 0.000 0.815 158 L CB 2.076 43.900 42.059 -0.392 0.000 1.247 158 L HN 0.887 nan 8.230 nan 0.000 0.421 159 S N 1.391 116.846 115.700 -0.407 0.000 2.704 159 S HA 0.820 5.289 4.470 -0.001 0.000 0.305 159 S C -0.895 173.334 174.600 -0.619 0.000 1.107 159 S CA -0.642 57.373 58.200 -0.308 0.000 0.993 159 S CB 1.691 64.849 63.200 -0.070 0.000 1.110 159 S HN 0.286 nan 8.310 nan 0.000 0.534 160 F N -0.144 119.789 119.950 -0.029 0.000 2.561 160 F HA 0.561 5.087 4.527 -0.001 0.000 0.313 160 F C -0.091 175.640 175.800 -0.116 0.000 1.126 160 F CA -0.547 57.386 58.000 -0.112 0.000 0.918 160 F CB 2.197 41.052 39.000 -0.242 0.000 1.199 160 F HN 0.788 nan 8.300 nan 0.000 0.444 161 E N 4.579 124.831 120.200 0.087 0.000 2.244 161 E HA 0.454 4.803 4.350 -0.001 0.000 0.260 161 E C -2.817 173.793 176.600 0.016 0.000 0.884 161 E CA -2.531 53.908 56.400 0.064 0.000 0.777 161 E CB 1.992 31.809 29.700 0.194 0.000 1.197 161 E HN 0.162 nan 8.360 nan 0.000 0.416 162 P HA -0.049 nan 4.420 nan 0.000 0.265 162 P C -0.578 176.772 177.300 0.084 0.000 1.187 162 P CA 0.408 63.537 63.100 0.049 0.000 0.766 162 P CB 0.504 32.265 31.700 0.100 0.000 0.820 163 L N 1.429 122.713 121.223 0.103 0.000 2.469 163 L HA 0.193 4.532 4.340 -0.001 0.000 0.253 163 L C 1.955 178.876 176.870 0.086 0.000 1.143 163 L CA -0.179 54.715 54.840 0.090 0.000 0.804 163 L CB 0.411 42.521 42.059 0.085 0.000 1.214 163 L HN 0.417 nan 8.230 nan 0.000 0.476 164 S N -0.839 114.904 115.700 0.071 0.000 2.399 164 S HA 0.025 4.494 4.470 -0.001 0.000 0.231 164 S C 0.660 175.297 174.600 0.062 0.000 1.022 164 S CA 0.594 58.830 58.200 0.061 0.000 0.983 164 S CB -0.266 62.964 63.200 0.050 0.000 0.803 164 S HN 0.877 nan 8.310 nan 0.000 0.480 165 G N 0.249 109.088 108.800 0.065 0.000 2.606 165 G HA2 0.566 4.525 3.960 -0.001 0.000 0.300 165 G HA3 0.566 4.525 3.960 -0.001 0.000 0.300 165 G C -3.576 171.364 174.900 0.068 0.000 1.360 165 G CA -1.375 43.762 45.100 0.062 0.000 0.783 165 G HN 0.076 nan 8.290 nan 0.000 0.484 166 P HA 0.428 nan 4.420 nan 0.000 0.271 166 P C 0.098 177.430 177.300 0.054 0.000 1.226 166 P CA 0.067 63.203 63.100 0.061 0.000 0.765 166 P CB 1.058 32.785 31.700 0.046 0.000 0.835 167 A N 3.610 126.466 122.820 0.060 0.000 2.546 167 A HA 0.053 4.372 4.320 -0.001 0.000 0.243 167 A C 1.471 179.083 177.584 0.046 0.000 1.063 167 A CA -0.044 52.026 52.037 0.055 0.000 0.757 167 A CB -0.273 18.765 19.000 0.064 0.000 0.991 167 A HN 0.445 nan 8.150 nan 0.000 0.503 168 V N 3.119 123.056 119.914 0.038 0.000 2.591 168 V HA -0.055 4.064 4.120 -0.001 0.000 0.249 168 V C 1.334 177.444 176.094 0.027 0.000 1.053 168 V CA 1.670 63.987 62.300 0.029 0.000 1.068 168 V CB -0.643 31.194 31.823 0.024 0.000 0.689 168 V HN 0.799 nan 8.190 nan 0.000 0.462 169 R N 0.855 121.374 120.500 0.033 0.000 2.724 169 R HA 0.299 4.638 4.340 -0.001 0.000 0.284 169 R C -2.568 173.763 176.300 0.052 0.000 1.481 169 R CA -1.329 54.789 56.100 0.029 0.000 1.652 169 R CB 0.730 31.043 30.300 0.022 0.000 1.175 169 R HN 0.352 nan 8.270 nan 0.000 0.613 170 P HA -0.082 nan 4.420 nan 0.000 0.272 170 P C 0.104 177.481 177.300 0.129 0.000 1.240 170 P CA -0.275 62.888 63.100 0.105 0.000 0.791 170 P CB 0.857 32.612 31.700 0.091 0.000 0.978 171 Y N 1.905 122.243 120.300 0.062 0.000 2.224 171 Y HA -0.236 4.314 4.550 -0.001 0.000 0.289 171 Y C 2.241 178.171 175.900 0.049 0.000 1.146 171 Y CA 2.305 60.455 58.100 0.083 0.000 1.182 171 Y CB -0.422 38.137 38.460 0.166 0.000 0.983 171 Y HN 0.382 nan 8.280 nan 0.000 0.524 172 N N -0.309 118.474 118.700 0.138 0.000 2.453 172 N HA -0.133 4.607 4.740 -0.001 0.000 0.183 172 N C 1.133 176.624 175.510 -0.031 0.000 1.041 172 N CA 0.945 54.012 53.050 0.029 0.000 0.900 172 N CB -0.291 38.212 38.487 0.027 0.000 0.961 172 N HN 0.301 nan 8.380 nan 0.000 0.443 173 R N 0.264 120.748 120.500 -0.026 0.000 2.334 173 R HA 0.213 4.552 4.340 -0.001 0.000 0.212 173 R C 0.161 176.422 176.300 -0.065 0.000 0.897 173 R CA -0.178 55.900 56.100 -0.037 0.000 1.056 173 R CB 0.337 30.630 30.300 -0.011 0.000 1.046 173 R HN 0.241 nan 8.270 nan 0.000 0.513 174 R N 2.239 122.673 120.500 -0.111 0.000 2.288 174 R HA 0.020 4.359 4.340 -0.001 0.000 0.330 174 R C 0.984 177.187 176.300 -0.162 0.000 1.069 174 R CA 0.046 56.062 56.100 -0.140 0.000 0.941 174 R CB 0.523 30.695 30.300 -0.212 0.000 0.998 174 R HN 0.326 nan 8.270 nan 0.000 0.452 175 E N 1.703 121.837 120.200 -0.109 0.000 2.347 175 E HA -0.164 4.186 4.350 -0.001 0.000 0.196 175 E C 0.174 176.709 176.600 -0.109 0.000 1.008 175 E CA 0.898 57.239 56.400 -0.099 0.000 0.852 175 E CB 0.123 29.784 29.700 -0.066 0.000 0.783 175 E HN 0.574 nan 8.360 nan 0.000 0.505 176 D N 1.126 121.456 120.400 -0.117 0.000 2.402 176 D HA 0.165 4.804 4.640 -0.001 0.000 0.216 176 D C 0.192 176.400 176.300 -0.154 0.000 1.128 176 D CA -0.395 53.539 54.000 -0.110 0.000 0.833 176 D CB 0.080 40.838 40.800 -0.070 0.000 0.971 176 D HN 0.175 nan 8.370 nan 0.000 0.503 177 A N 0.834 123.500 122.820 -0.256 0.000 2.477 177 A HA 0.188 4.508 4.320 -0.001 0.000 0.246 177 A C 1.087 178.511 177.584 -0.267 0.000 1.078 177 A CA -0.227 51.564 52.037 -0.411 0.000 0.770 177 A CB 0.559 18.956 19.000 -1.005 0.000 1.011 177 A HN 0.102 nan 8.150 nan 0.000 0.494 178 K N 0.920 121.191 120.400 -0.215 0.000 2.242 178 K HA 0.058 4.377 4.320 -0.001 0.000 0.200 178 K C -0.157 176.184 176.600 -0.432 0.000 1.050 178 K CA 1.234 57.245 56.287 -0.460 0.000 0.981 178 K CB 0.130 32.105 32.500 -0.875 0.000 0.795 178 K HN 0.819 nan 8.250 nan 0.000 0.477 179 Y N 0.860 121.365 120.300 0.341 0.000 2.696 179 Y HA 0.249 4.798 4.550 -0.001 0.000 0.260 179 Y C -0.106 175.985 175.900 0.317 0.000 1.165 179 Y CA -0.865 57.467 58.100 0.386 0.000 1.189 179 Y CB 0.430 39.190 38.460 0.500 0.000 1.180 179 Y HN -0.223 nan 8.280 nan 0.000 0.538 180 R N 0.924 121.582 120.500 0.262 0.000 2.738 180 R HA 0.007 4.346 4.340 -0.001 0.000 0.268 180 R C 0.569 176.844 176.300 -0.041 0.000 1.062 180 R CA -0.241 55.877 56.100 0.030 0.000 1.158 180 R CB 0.097 30.388 30.300 -0.016 0.000 1.046 180 R HN 0.195 nan 8.270 nan 0.000 0.493 181 N N 1.404 120.025 118.700 -0.132 0.000 2.714 181 N HA -0.231 4.508 4.740 -0.001 0.000 0.252 181 N C -0.877 174.611 175.510 -0.036 0.000 1.014 181 N CA 0.767 53.761 53.050 -0.093 0.000 0.735 181 N CB -0.614 37.838 38.487 -0.058 0.000 0.924 181 N HN 0.619 nan 8.380 nan 0.000 0.540 182 Q N 0.579 120.358 119.800 -0.034 0.000 2.324 182 Q HA 0.081 4.420 4.340 -0.001 0.000 0.257 182 Q C -0.679 175.350 176.000 0.049 0.000 1.080 182 Q CA -0.008 55.848 55.803 0.088 0.000 0.907 182 Q CB 0.433 29.316 28.738 0.241 0.000 1.274 182 Q HN 0.161 nan 8.270 nan 0.000 0.434 183 Q N 3.256 123.081 119.800 0.041 0.000 2.400 183 Q HA 0.395 4.734 4.340 -0.001 0.000 0.255 183 Q C 0.164 176.170 176.000 0.011 0.000 1.008 183 Q CA 0.518 56.331 55.803 0.016 0.000 0.841 183 Q CB 1.486 30.229 28.738 0.008 0.000 1.220 183 Q HN 0.972 nan 8.270 nan 0.000 0.474 184 G N 2.320 111.115 108.800 -0.007 0.000 2.632 184 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.224 184 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.224 184 G C -0.341 174.527 174.900 -0.054 0.000 1.341 184 G CA -0.455 44.623 45.100 -0.038 0.000 0.880 184 G HN 0.730 nan 8.290 nan 0.000 0.566 185 A N -0.204 122.564 122.820 -0.086 0.000 3.026 185 A HA 0.561 4.880 4.320 -0.001 0.000 0.272 185 A C 0.792 178.343 177.584 -0.054 0.000 1.782 185 A CA 0.535 52.507 52.037 -0.108 0.000 1.451 185 A CB -0.539 18.372 19.000 -0.149 0.000 1.081 185 A HN 1.725 nan 8.150 nan 0.000 0.611 186 V N 1.881 121.783 119.914 -0.019 0.000 2.572 186 V HA 0.317 4.436 4.120 -0.001 0.000 0.291 186 V C 1.153 177.267 176.094 0.033 0.000 1.039 186 V CA 0.227 62.550 62.300 0.039 0.000 1.055 186 V CB 0.570 32.467 31.823 0.124 0.000 0.969 186 V HN 0.873 nan 8.190 nan 0.000 0.482 187 A N 4.157 127.004 122.820 0.044 0.000 2.296 187 A HA 0.461 4.780 4.320 -0.001 0.000 0.264 187 A C 0.778 178.449 177.584 0.145 0.000 1.097 187 A CA -0.021 52.045 52.037 0.047 0.000 0.811 187 A CB 0.287 19.290 19.000 0.006 0.000 1.072 187 A HN 0.922 nan 8.150 nan 0.000 0.495 188 S N -0.802 114.989 115.700 0.151 0.000 2.593 188 S HA 0.027 4.496 4.470 -0.001 0.000 0.300 188 S C 0.712 175.433 174.600 0.202 0.000 1.267 188 S CA 0.243 58.571 58.200 0.213 0.000 1.065 188 S CB -0.158 63.146 63.200 0.172 0.000 0.807 188 S HN 0.537 nan 8.310 nan 0.000 0.499 189 R N 3.771 124.418 120.500 0.246 0.000 2.791 189 R HA 0.255 4.594 4.340 -0.001 0.000 0.357 189 R C 1.107 177.429 176.300 0.037 0.000 1.173 189 R CA -0.263 55.876 56.100 0.066 0.000 1.060 189 R CB -0.114 30.123 30.300 -0.104 0.000 1.406 189 R HN 0.659 nan 8.270 nan 0.000 0.580 190 I N 2.249 122.870 120.570 0.085 0.000 2.657 190 I HA -0.268 3.902 4.170 -0.001 0.000 0.261 190 I C 1.598 177.733 176.117 0.030 0.000 1.212 190 I CA 1.588 62.927 61.300 0.065 0.000 1.453 190 I CB 0.032 38.078 38.000 0.077 0.000 1.092 190 I HN 0.256 nan 8.210 nan 0.000 0.452 191 D N 0.013 120.423 120.400 0.017 0.000 2.371 191 D HA -0.196 4.443 4.640 -0.001 0.000 0.221 191 D C 1.552 177.845 176.300 -0.011 0.000 0.986 191 D CA 0.813 54.813 54.000 0.002 0.000 0.899 191 D CB -0.458 40.340 40.800 -0.003 0.000 0.902 191 D HN 0.379 nan 8.370 nan 0.000 0.530 192 K N 0.110 120.496 120.400 -0.024 0.000 2.444 192 K HA 0.044 4.363 4.320 -0.001 0.000 0.193 192 K C 0.306 176.888 176.600 -0.030 0.000 1.024 192 K CA -0.354 55.910 56.287 -0.039 0.000 1.077 192 K CB 0.374 32.830 32.500 -0.074 0.000 0.833 192 K HN 0.048 nan 8.250 nan 0.000 0.517 193 D N 0.000 120.393 120.400 -0.012 0.000 6.856 193 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 193 D CA 0.000 53.999 54.000 -0.002 0.000 0.868 193 D CB 0.000 40.809 40.800 0.015 0.000 0.688 193 D HN 0.000 nan 8.370 nan 0.000 0.683