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_E 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 0.000 176.308 176.300 0.014 0.000 1.140 1 M CA 0.000 55.308 55.300 0.014 0.000 0.988 1 M CB 0.000 32.616 32.600 0.027 0.000 1.302 2 R N 4.025 124.526 120.500 0.003 0.000 2.486 2 R HA 0.599 4.938 4.340 -0.001 0.000 0.286 2 R C -0.473 175.827 176.300 -0.000 0.000 0.999 2 R CA -0.775 55.326 56.100 0.003 0.000 0.993 2 R CB 0.987 31.284 30.300 -0.004 0.000 1.084 2 R HN 0.772 nan 8.270 nan 0.000 0.487 3 L N 3.009 124.218 121.223 -0.023 0.000 2.559 3 L HA -0.021 4.318 4.340 -0.001 0.000 0.274 3 L C 1.254 178.134 176.870 0.017 0.000 1.205 3 L CA -0.262 54.557 54.840 -0.035 0.000 0.907 3 L CB -0.221 41.742 42.059 -0.158 0.000 1.153 3 L HN 0.769 nan 8.230 nan 0.000 0.490 4 C N 1.265 120.583 119.300 0.030 0.000 2.633 4 C HA 0.154 4.614 4.460 -0.001 0.000 0.345 4 C C 1.784 176.804 174.990 0.049 0.000 1.384 4 C CA -0.280 58.761 59.018 0.038 0.000 2.418 4 C CB 0.663 28.425 27.740 0.038 0.000 2.425 4 C HN 0.923 nan 8.230 nan 0.000 0.705 5 D N 0.944 121.374 120.400 0.050 0.000 2.104 5 D HA -0.231 4.409 4.640 -0.001 0.000 0.194 5 D C 1.868 178.203 176.300 0.058 0.000 0.994 5 D CA 1.718 55.752 54.000 0.056 0.000 0.830 5 D CB -0.614 40.214 40.800 0.047 0.000 0.959 5 D HN 0.640 nan 8.370 nan 0.000 0.452 6 R N 0.598 121.131 120.500 0.055 0.000 2.120 6 R HA -0.082 4.257 4.340 -0.001 0.000 0.234 6 R C 1.321 177.672 176.300 0.083 0.000 1.123 6 R CA 1.449 57.585 56.100 0.059 0.000 0.975 6 R CB -0.533 29.799 30.300 0.052 0.000 0.866 6 R HN 0.175 nan 8.270 nan 0.000 0.446 7 D N -0.434 120.023 120.400 0.095 0.000 2.194 7 D HA -0.031 4.609 4.640 -0.001 0.000 0.204 7 D C 1.874 178.273 176.300 0.165 0.000 0.964 7 D CA 0.930 55.028 54.000 0.163 0.000 0.846 7 D CB -0.033 40.864 40.800 0.162 0.000 0.962 7 D HN 0.264 nan 8.370 nan 0.000 0.490 8 I N 1.397 121.999 120.570 0.053 0.000 2.264 8 I HA -0.256 3.913 4.170 -0.001 0.000 0.248 8 I C 2.165 178.308 176.117 0.044 0.000 1.111 8 I CA 1.181 62.474 61.300 -0.012 0.000 1.382 8 I CB -0.167 37.854 38.000 0.036 0.000 1.060 8 I HN 0.018 nan 8.210 nan 0.000 0.418 9 E N 0.924 121.165 120.200 0.070 0.000 2.077 9 E HA -0.205 4.145 4.350 -0.001 0.000 0.193 9 E C 2.379 179.033 176.600 0.089 0.000 0.989 9 E CA 1.291 57.730 56.400 0.064 0.000 0.800 9 E CB -0.206 29.526 29.700 0.053 0.000 0.746 9 E HN 0.527 nan 8.360 nan 0.000 0.452 10 A N 1.006 123.905 122.820 0.130 0.000 1.877 10 A HA -0.181 4.139 4.320 -0.001 0.000 0.216 10 A C 1.748 179.407 177.584 0.125 0.000 1.186 10 A CA 1.248 53.354 52.037 0.116 0.000 0.620 10 A CB -1.014 18.061 19.000 0.124 0.000 0.822 10 A HN 0.312 nan 8.150 nan 0.000 0.443 11 W N -0.046 121.221 121.300 -0.056 0.000 2.342 11 W HA -0.075 4.585 4.660 -0.001 0.000 0.297 11 W C 2.085 178.549 176.519 -0.091 0.000 1.213 11 W CA 1.219 58.517 57.345 -0.079 0.000 1.251 11 W CB -0.745 28.644 29.460 -0.118 0.000 1.136 11 W HN 0.242 nan 8.180 nan 0.000 0.526 12 L N -0.383 120.921 121.223 0.135 0.000 2.093 12 L HA -0.210 4.129 4.340 -0.001 0.000 0.208 12 L C 2.083 178.968 176.870 0.024 0.000 1.085 12 L CA 1.297 56.162 54.840 0.042 0.000 0.755 12 L CB -0.671 41.395 42.059 0.011 0.000 0.904 12 L HN -0.125 nan 8.230 nan 0.000 0.435 13 D N -0.366 120.050 120.400 0.026 0.000 2.144 13 D HA -0.220 4.419 4.640 -0.001 0.000 0.200 13 D C 1.976 178.266 176.300 -0.017 0.000 0.978 13 D CA 1.156 55.159 54.000 0.005 0.000 0.833 13 D CB 0.087 40.892 40.800 0.008 0.000 0.961 13 D HN 0.415 nan 8.370 nan 0.000 0.470 14 E N -0.180 119.999 120.200 -0.036 0.000 2.427 14 E HA 0.008 4.357 4.350 -0.001 0.000 0.196 14 E C 1.113 177.674 176.600 -0.065 0.000 1.028 14 E CA 0.825 57.180 56.400 -0.076 0.000 0.864 14 E CB 0.080 29.689 29.700 -0.152 0.000 0.813 14 E HN 0.221 nan 8.360 nan 0.000 0.514 15 G N 1.302 110.081 108.800 -0.034 0.000 2.157 15 G HA2 -0.305 3.655 3.960 -0.001 0.000 0.248 15 G HA3 -0.305 3.655 3.960 -0.001 0.000 0.248 15 G C 0.996 175.886 174.900 -0.016 0.000 0.979 15 G CA 0.315 45.402 45.100 -0.022 0.000 0.650 15 G HN 0.202 nan 8.290 nan 0.000 0.529 16 R N -1.086 119.397 120.500 -0.027 0.000 2.193 16 R HA 0.119 4.459 4.340 -0.001 0.000 0.229 16 R C 0.837 177.219 176.300 0.136 0.000 1.110 16 R CA 1.273 57.372 56.100 -0.003 0.000 0.988 16 R CB -0.133 30.052 30.300 -0.192 0.000 0.871 16 R HN 0.561 nan 8.270 nan 0.000 0.458 17 L N -1.004 120.286 121.223 0.111 0.000 2.409 17 L HA 0.359 4.698 4.340 -0.001 0.000 0.262 17 L C -1.187 175.680 176.870 -0.005 0.000 0.992 17 L CA -0.314 54.551 54.840 0.042 0.000 0.817 17 L CB 2.547 44.584 42.059 -0.037 0.000 1.350 17 L HN -0.307 nan 8.230 nan 0.000 0.411 18 S N 4.027 119.718 115.700 -0.015 0.000 2.532 18 S HA 0.782 5.252 4.470 -0.001 0.000 0.299 18 S C -1.020 173.579 174.600 -0.000 0.000 1.105 18 S CA -0.407 57.788 58.200 -0.009 0.000 1.018 18 S CB 0.850 64.048 63.200 -0.003 0.000 1.021 18 S HN 0.481 nan 8.310 nan 0.000 0.483 19 I N 4.655 125.228 120.570 0.005 0.000 2.468 19 I HA 0.404 4.573 4.170 -0.001 0.000 0.285 19 I C -0.835 175.297 176.117 0.025 0.000 1.039 19 I CA -0.577 60.741 61.300 0.031 0.000 1.074 19 I CB 1.684 39.712 38.000 0.047 0.000 1.228 19 I HN 0.471 nan 8.210 nan 0.000 0.436 20 N N 7.563 126.279 118.700 0.026 0.000 2.442 20 N HA 0.427 5.167 4.740 -0.001 0.000 0.274 20 N C -2.761 172.759 175.510 0.018 0.000 1.002 20 N CA -1.414 51.646 53.050 0.016 0.000 0.910 20 N CB 2.281 40.771 38.487 0.005 0.000 1.244 20 N HN 0.162 nan 8.380 nan 0.000 0.492 21 P HA 0.119 nan 4.420 nan 0.000 0.272 21 P C -0.129 177.185 177.300 0.023 0.000 1.223 21 P CA -0.316 62.794 63.100 0.017 0.000 0.784 21 P CB 1.046 32.755 31.700 0.016 0.000 0.923 22 R N 3.046 123.558 120.500 0.020 0.000 2.351 22 R HA 0.200 4.539 4.340 -0.001 0.000 0.318 22 R C -2.031 174.286 176.300 0.027 0.000 1.055 22 R CA -1.356 54.758 56.100 0.023 0.000 0.968 22 R CB -0.549 29.761 30.300 0.017 0.000 0.974 22 R HN 0.379 nan 8.270 nan 0.000 0.439 23 P HA 0.080 nan 4.420 nan 0.000 0.269 23 P C -2.404 174.916 177.300 0.033 0.000 1.209 23 P CA -0.874 62.248 63.100 0.037 0.000 0.776 23 P CB 0.264 31.993 31.700 0.049 0.000 0.876 24 P HA -0.020 nan 4.420 nan 0.000 0.273 24 P C 0.959 178.276 177.300 0.029 0.000 1.250 24 P CA -0.242 62.874 63.100 0.026 0.000 0.793 24 P CB 0.663 32.377 31.700 0.023 0.000 1.011 25 V N 0.707 120.636 119.914 0.026 0.000 2.469 25 V HA -0.252 3.867 4.120 -0.001 0.000 0.251 25 V C 1.928 178.040 176.094 0.029 0.000 1.064 25 V CA 2.171 64.488 62.300 0.028 0.000 1.066 25 V CB -1.136 30.701 31.823 0.024 0.000 0.667 25 V HN 0.519 nan 8.190 nan 0.000 0.461 26 E N -0.488 119.728 120.200 0.026 0.000 2.418 26 E HA -0.031 4.318 4.350 -0.001 0.000 0.197 26 E C 1.978 178.595 176.600 0.028 0.000 1.026 26 E CA 0.394 56.809 56.400 0.025 0.000 0.862 26 E CB -0.029 29.684 29.700 0.021 0.000 0.799 26 E HN 0.444 nan 8.360 nan 0.000 0.518 27 R N 0.159 120.679 120.500 0.033 0.000 2.362 27 R HA 0.251 4.590 4.340 -0.001 0.000 0.227 27 R C -0.036 176.292 176.300 0.047 0.000 0.905 27 R CA 0.119 56.242 56.100 0.038 0.000 1.067 27 R CB 0.539 30.863 30.300 0.039 0.000 1.078 27 R HN 0.181 nan 8.270 nan 0.000 0.516 28 I N 2.711 123.310 120.570 0.047 0.000 2.390 28 I HA 0.165 4.334 4.170 -0.001 0.000 0.283 28 I C -0.892 175.254 176.117 0.049 0.000 1.016 28 I CA -0.817 60.518 61.300 0.059 0.000 1.151 28 I CB 1.066 39.103 38.000 0.062 0.000 1.293 28 I HN 0.048 nan 8.210 nan 0.000 0.458 29 N N 3.893 122.621 118.700 0.046 0.000 2.484 29 N HA 0.722 5.461 4.740 -0.001 0.000 0.269 29 N C 0.159 175.688 175.510 0.032 0.000 1.237 29 N CA -0.182 52.890 53.050 0.036 0.000 0.838 29 N CB 1.636 40.140 38.487 0.029 0.000 1.593 29 N HN 0.592 nan 8.380 nan 0.000 0.485 30 G N 0.883 109.699 108.800 0.028 0.000 3.181 30 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.322 30 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.322 30 G C 0.453 175.368 174.900 0.025 0.000 1.246 30 G CA 1.403 46.516 45.100 0.022 0.000 0.989 30 G HN 1.756 nan 8.290 nan 0.000 0.607 31 A N 0.241 123.072 122.820 0.019 0.000 2.605 31 A HA 0.710 5.029 4.320 -0.001 0.000 0.292 31 A C 0.500 178.094 177.584 0.017 0.000 1.055 31 A CA 1.506 53.554 52.037 0.020 0.000 0.969 31 A CB 0.157 19.158 19.000 0.001 0.000 1.236 31 A HN 2.074 nan 8.150 nan 0.000 0.534 32 T N -2.815 111.758 114.554 0.032 0.000 2.900 32 T HA 0.640 4.989 4.350 -0.001 0.000 0.303 32 T C -0.959 173.787 174.700 0.076 0.000 1.142 32 T CA -0.671 61.441 62.100 0.021 0.000 1.007 32 T CB 1.749 70.611 68.868 -0.010 0.000 1.156 32 T HN 0.248 nan 8.240 nan 0.000 0.490 33 V N 2.064 122.040 119.914 0.104 0.000 2.417 33 V HA 0.396 4.515 4.120 -0.001 0.000 0.291 33 V C -0.262 175.873 176.094 0.068 0.000 1.024 33 V CA -0.874 61.498 62.300 0.121 0.000 0.861 33 V CB 1.377 33.332 31.823 0.220 0.000 0.985 33 V HN 0.916 nan 8.190 nan 0.000 0.436 34 D N 2.830 123.264 120.400 0.055 0.000 2.382 34 D HA 0.395 5.035 4.640 -0.001 0.000 0.240 34 D C 0.025 176.355 176.300 0.050 0.000 1.146 34 D CA 0.266 54.292 54.000 0.043 0.000 0.897 34 D CB 1.882 42.706 40.800 0.040 0.000 1.197 34 D HN 0.521 nan 8.370 nan 0.000 0.432 35 V N -0.803 119.137 119.914 0.044 0.000 2.914 35 V HA 0.697 4.816 4.120 -0.001 0.000 0.314 35 V C -0.182 175.942 176.094 0.050 0.000 1.084 35 V CA -1.045 61.283 62.300 0.046 0.000 0.963 35 V CB 2.218 34.063 31.823 0.037 0.000 1.025 35 V HN 0.364 nan 8.190 nan 0.000 0.432 36 R N 1.392 121.920 120.500 0.047 0.000 2.828 36 R HA 0.699 5.038 4.340 -0.001 0.000 0.264 36 R C -1.152 175.182 176.300 0.057 0.000 1.022 36 R CA -1.029 55.103 56.100 0.054 0.000 1.021 36 R CB 1.831 32.158 30.300 0.045 0.000 1.163 36 R HN 0.716 nan 8.270 nan 0.000 0.494 37 L N 1.375 122.647 121.223 0.082 0.000 2.360 37 L HA 0.294 4.633 4.340 -0.001 0.000 0.276 37 L C 0.421 177.316 176.870 0.042 0.000 1.121 37 L CA 0.633 55.533 54.840 0.099 0.000 0.845 37 L CB 0.981 43.154 42.059 0.190 0.000 1.143 37 L HN 0.750 nan 8.230 nan 0.000 0.452 38 G N 2.980 111.755 108.800 -0.042 0.000 2.516 38 G HA2 0.106 4.065 3.960 -0.001 0.000 0.276 38 G HA3 0.106 4.065 3.960 -0.001 0.000 0.276 38 G C 0.299 175.134 174.900 -0.108 0.000 1.390 38 G CA 0.116 45.166 45.100 -0.083 0.000 1.050 38 G HN 0.836 nan 8.290 nan 0.000 0.519 39 N N -1.271 117.362 118.700 -0.112 0.000 2.282 39 N HA 0.119 4.859 4.740 -0.001 0.000 0.240 39 N C -0.286 175.171 175.510 -0.089 0.000 1.182 39 N CA -0.194 52.851 53.050 -0.007 0.000 0.874 39 N CB 0.619 39.144 38.487 0.063 0.000 1.126 39 N HN 0.317 nan 8.380 nan 0.000 0.516 40 K N 0.358 120.494 120.400 -0.440 0.000 2.345 40 K HA 0.486 4.806 4.320 -0.001 0.000 0.255 40 K C -1.425 174.738 176.600 -0.729 0.000 0.934 40 K CA -0.469 55.609 56.287 -0.349 0.000 0.801 40 K CB 1.560 33.931 32.500 -0.215 0.000 1.137 40 K HN -0.078 nan 8.250 nan 0.000 0.424 41 F N 0.488 120.383 119.950 -0.091 0.000 2.626 41 F HA 0.562 5.089 4.527 -0.001 0.000 0.311 41 F C -0.107 175.620 175.800 -0.121 0.000 1.088 41 F CA -0.935 56.953 58.000 -0.186 0.000 0.949 41 F CB 2.193 40.969 39.000 -0.373 0.000 1.322 41 F HN 0.172 nan 8.300 nan 0.000 0.461 42 R N 0.036 120.551 120.500 0.024 0.000 2.698 42 R HA 0.712 5.051 4.340 -0.001 0.000 0.275 42 R C -1.106 175.135 176.300 -0.098 0.000 1.001 42 R CA -0.695 55.376 56.100 -0.049 0.000 0.896 42 R CB 2.633 32.841 30.300 -0.153 0.000 1.218 42 R HN 0.881 nan 8.270 nan 0.000 0.462 43 T N -1.263 113.226 114.554 -0.109 0.000 2.883 43 T HA 0.663 5.012 4.350 -0.001 0.000 0.284 43 T C -0.624 173.875 174.700 -0.334 0.000 1.041 43 T CA -0.639 61.414 62.100 -0.077 0.000 1.007 43 T CB 1.018 69.999 68.868 0.187 0.000 1.220 43 T HN 0.219 nan 8.240 nan 0.000 0.552 44 F N -0.024 120.007 119.950 0.135 0.000 2.508 44 F HA 0.635 5.161 4.527 -0.001 0.000 0.325 44 F C 0.655 176.508 175.800 0.090 0.000 1.090 44 F CA -1.187 56.871 58.000 0.096 0.000 0.945 44 F CB 1.959 41.013 39.000 0.090 0.000 1.156 44 F HN 0.359 nan 8.300 nan 0.000 0.463 45 R N 0.940 121.568 120.500 0.212 0.000 2.272 45 R HA 0.377 4.717 4.340 -0.001 0.000 0.323 45 R C 0.836 177.150 176.300 0.022 0.000 1.002 45 R CA -0.424 55.744 56.100 0.113 0.000 0.900 45 R CB 1.212 31.513 30.300 0.001 0.000 1.151 45 R HN 0.984 nan 8.270 nan 0.000 0.507 46 G N 1.758 110.615 108.800 0.095 0.000 2.777 46 G HA2 -0.176 3.784 3.960 -0.001 0.000 0.211 46 G HA3 -0.176 3.784 3.960 -0.001 0.000 0.211 46 G C 1.034 175.953 174.900 0.032 0.000 1.149 46 G CA -0.070 45.066 45.100 0.060 0.000 0.785 46 G HN 0.745 nan 8.290 nan 0.000 0.536 47 H N 0.457 119.566 119.070 0.065 0.000 2.563 47 H HA -0.012 4.544 4.556 -0.001 0.000 0.272 47 H C 1.616 176.973 175.328 0.048 0.000 1.005 47 H CA 1.431 57.510 56.048 0.051 0.000 1.171 47 H CB -0.490 29.298 29.762 0.044 0.000 1.351 47 H HN 0.351 nan 8.280 nan 0.000 0.602 48 T N -2.685 111.720 114.554 -0.248 0.000 3.022 48 T HA 0.598 4.948 4.350 -0.001 0.000 0.250 48 T C 0.773 175.441 174.700 -0.052 0.000 1.060 48 T CA 0.094 62.103 62.100 -0.152 0.000 1.013 48 T CB 0.413 69.138 68.868 -0.238 0.000 0.982 48 T HN 0.524 nan 8.240 nan 0.000 0.508 49 A N -0.161 122.643 122.820 -0.026 0.000 2.606 49 A HA 0.889 5.208 4.320 -0.001 0.000 0.293 49 A C 0.897 178.519 177.584 0.064 0.000 1.082 49 A CA -0.347 51.694 52.037 0.007 0.000 0.685 49 A CB 0.722 19.698 19.000 -0.041 0.000 1.284 49 A HN 0.294 nan 8.150 nan 0.000 0.408 50 A N 0.237 123.137 122.820 0.133 0.000 2.021 50 A HA 0.592 4.912 4.320 -0.001 0.000 0.216 50 A C 0.443 178.233 177.584 0.343 0.000 1.163 50 A CA 1.597 53.765 52.037 0.218 0.000 0.676 50 A CB -0.454 18.704 19.000 0.263 0.000 0.818 50 A HN 1.947 nan 8.150 nan 0.000 0.453 51 F N -4.066 115.890 119.950 0.010 0.000 2.978 51 F HA 0.651 5.177 4.527 -0.001 0.000 0.324 51 F C -1.759 174.048 175.800 0.011 0.000 1.157 51 F CA -1.580 56.424 58.000 0.007 0.000 0.879 51 F CB 0.708 39.711 39.000 0.004 0.000 1.364 51 F HN -0.182 nan 8.300 nan 0.000 0.465 52 I N 1.779 122.224 120.570 -0.207 0.000 2.418 52 I HA 0.256 4.426 4.170 -0.001 0.000 0.287 52 I C -1.247 174.779 176.117 -0.153 0.000 1.008 52 I CA -0.556 60.549 61.300 -0.324 0.000 1.104 52 I CB 1.611 39.549 38.000 -0.103 0.000 1.264 52 I HN 0.518 nan 8.210 nan 0.000 0.438 53 D N 7.095 127.343 120.400 -0.254 0.000 2.453 53 D HA 0.177 4.816 4.640 -0.001 0.000 0.223 53 D C 1.131 177.454 176.300 0.038 0.000 1.183 53 D CA -0.008 54.035 54.000 0.071 0.000 0.933 53 D CB 0.830 41.704 40.800 0.124 0.000 1.038 53 D HN 0.471 nan 8.370 nan 0.000 0.513 54 L N 2.297 123.558 121.223 0.064 0.000 2.189 54 L HA -0.185 4.154 4.340 -0.001 0.000 0.214 54 L C 1.710 178.604 176.870 0.041 0.000 1.097 54 L CA 1.320 56.187 54.840 0.046 0.000 0.764 54 L CB -0.454 41.636 42.059 0.053 0.000 0.900 54 L HN 0.383 nan 8.230 nan 0.000 0.436 55 S N -1.587 114.142 115.700 0.049 0.000 2.855 55 S HA 0.267 4.737 4.470 -0.001 0.000 0.249 55 S C 0.636 175.259 174.600 0.038 0.000 1.033 55 S CA -0.161 58.062 58.200 0.039 0.000 1.038 55 S CB 0.366 63.589 63.200 0.038 0.000 0.960 55 S HN 0.205 nan 8.310 nan 0.000 0.548 56 G N 1.896 110.720 108.800 0.040 0.000 2.535 56 G HA2 0.544 4.504 3.960 -0.001 0.000 0.282 56 G HA3 0.544 4.504 3.960 -0.001 0.000 0.282 56 G C -2.827 172.085 174.900 0.020 0.000 1.350 56 G CA -1.772 43.352 45.100 0.041 0.000 1.039 56 G HN 0.314 nan 8.290 nan 0.000 0.509 57 P HA 0.082 nan 4.420 nan 0.000 0.261 57 P C 0.658 177.956 177.300 -0.002 0.000 1.183 57 P CA 0.031 63.136 63.100 0.009 0.000 0.761 57 P CB 0.964 32.671 31.700 0.011 0.000 0.785 58 K N 4.009 124.408 120.400 -0.002 0.000 2.015 58 K HA -0.247 4.073 4.320 -0.001 0.000 0.216 58 K C 1.094 177.687 176.600 -0.012 0.000 1.052 58 K CA 2.068 58.351 56.287 -0.007 0.000 0.937 58 K CB -0.345 32.151 32.500 -0.007 0.000 0.719 58 K HN 0.380 nan 8.250 nan 0.000 0.446 59 D N 0.283 120.677 120.400 -0.010 0.000 2.182 59 D HA -0.174 4.465 4.640 -0.001 0.000 0.201 59 D C 1.778 178.066 176.300 -0.019 0.000 0.986 59 D CA 1.183 55.176 54.000 -0.012 0.000 0.847 59 D CB -0.094 40.701 40.800 -0.008 0.000 0.942 59 D HN 0.487 nan 8.370 nan 0.000 0.467 60 E N 0.207 120.395 120.200 -0.021 0.000 2.106 60 E HA -0.103 4.247 4.350 -0.001 0.000 0.192 60 E C 2.201 178.764 176.600 -0.062 0.000 0.984 60 E CA 0.464 56.842 56.400 -0.036 0.000 0.806 60 E CB 0.325 30.009 29.700 -0.027 0.000 0.750 60 E HN 0.065 nan 8.360 nan 0.000 0.458 61 V N -0.069 119.815 119.914 -0.051 0.000 2.649 61 V HA -0.145 3.974 4.120 -0.001 0.000 0.248 61 V C 2.224 178.292 176.094 -0.042 0.000 1.054 61 V CA 1.313 63.576 62.300 -0.062 0.000 1.073 61 V CB -0.023 31.776 31.823 -0.040 0.000 0.699 61 V HN 0.200 nan 8.190 nan 0.000 0.463 62 S N 0.432 116.116 115.700 -0.027 0.000 2.370 62 S HA -0.217 4.253 4.470 -0.001 0.000 0.226 62 S C 2.216 176.803 174.600 -0.021 0.000 1.033 62 S CA 1.716 59.905 58.200 -0.018 0.000 1.011 62 S CB -0.330 62.861 63.200 -0.014 0.000 0.852 62 S HN 0.621 nan 8.310 nan 0.000 0.457 63 A N 1.144 123.947 122.820 -0.029 0.000 1.908 63 A HA 0.075 4.394 4.320 -0.001 0.000 0.218 63 A C 2.404 179.963 177.584 -0.040 0.000 1.181 63 A CA 2.056 54.075 52.037 -0.031 0.000 0.627 63 A CB -1.273 17.707 19.000 -0.033 0.000 0.818 63 A HN 0.718 nan 8.150 nan 0.000 0.445 64 A N -0.450 122.332 122.820 -0.063 0.000 1.872 64 A HA 0.069 4.388 4.320 -0.001 0.000 0.214 64 A C 2.159 179.722 177.584 -0.035 0.000 1.187 64 A CA 1.270 53.260 52.037 -0.078 0.000 0.614 64 A CB -0.618 18.292 19.000 -0.150 0.000 0.826 64 A HN 0.445 nan 8.150 nan 0.000 0.442 65 L N -0.122 121.090 121.223 -0.017 0.000 2.043 65 L HA -0.251 4.088 4.340 -0.001 0.000 0.212 65 L C 2.015 178.894 176.870 0.016 0.000 1.075 65 L CA 1.687 56.539 54.840 0.020 0.000 0.752 65 L CB -0.696 41.379 42.059 0.027 0.000 0.891 65 L HN 0.353 nan 8.230 nan 0.000 0.432 66 D N -0.384 120.016 120.400 0.000 0.000 2.178 66 D HA -0.126 4.513 4.640 -0.001 0.000 0.202 66 D C 2.263 178.559 176.300 -0.007 0.000 0.974 66 D CA 0.896 54.894 54.000 -0.002 0.000 0.841 66 D CB -0.121 40.676 40.800 -0.005 0.000 0.953 66 D HN 0.440 nan 8.370 nan 0.000 0.478 67 R N 0.907 121.397 120.500 -0.017 0.000 2.119 67 R HA 0.006 4.345 4.340 -0.001 0.000 0.222 67 R C 2.293 178.573 176.300 -0.032 0.000 1.088 67 R CA 0.880 56.963 56.100 -0.029 0.000 0.984 67 R CB -0.816 29.456 30.300 -0.045 0.000 0.884 67 R HN 0.290 nan 8.270 nan 0.000 0.447 68 V N -1.572 118.341 119.914 -0.002 0.000 2.878 68 V HA 0.174 4.294 4.120 -0.001 0.000 0.250 68 V C 1.007 177.142 176.094 0.068 0.000 1.075 68 V CA 0.251 62.575 62.300 0.041 0.000 1.096 68 V CB -0.206 31.675 31.823 0.097 0.000 0.724 68 V HN -0.012 nan 8.190 nan 0.000 0.467 69 M N 2.969 122.584 119.600 0.025 0.000 2.185 69 M HA 0.405 4.884 4.480 -0.001 0.000 0.357 69 M C 0.652 176.920 176.300 -0.053 0.000 1.260 69 M CA 0.377 55.641 55.300 -0.061 0.000 1.124 69 M CB 0.856 33.417 32.600 -0.064 0.000 1.600 69 M HN 0.632 nan 8.290 nan 0.000 0.467 70 S N 1.742 117.395 115.700 -0.079 0.000 2.596 70 S HA 0.201 4.671 4.470 -0.001 0.000 0.260 70 S C -0.158 174.433 174.600 -0.015 0.000 1.336 70 S CA -0.624 57.565 58.200 -0.020 0.000 0.993 70 S CB 0.555 63.759 63.200 0.006 0.000 0.923 70 S HN 0.588 nan 8.310 nan 0.000 0.567 71 D N 0.931 121.340 120.400 0.013 0.000 2.399 71 D HA 0.175 4.815 4.640 -0.001 0.000 0.241 71 D C 0.213 176.528 176.300 0.026 0.000 1.133 71 D CA 0.029 54.040 54.000 0.019 0.000 0.890 71 D CB 0.332 41.151 40.800 0.031 0.000 1.201 71 D HN 0.692 nan 8.370 nan 0.000 0.432 72 E N 1.037 121.248 120.200 0.019 0.000 2.452 72 E HA 0.051 4.401 4.350 -0.001 0.000 0.261 72 E C -0.329 176.311 176.600 0.067 0.000 0.987 72 E CA -0.102 56.315 56.400 0.027 0.000 0.926 72 E CB 0.435 30.140 29.700 0.008 0.000 0.934 72 E HN 0.331 nan 8.360 nan 0.000 0.452 73 I N 4.777 125.416 120.570 0.115 0.000 2.315 73 I HA 0.140 4.309 4.170 -0.001 0.000 0.291 73 I C -0.617 175.613 176.117 0.190 0.000 1.006 73 I CA -0.790 60.617 61.300 0.177 0.000 1.265 73 I CB 1.287 39.452 38.000 0.276 0.000 1.387 73 I HN 0.196 nan 8.210 nan 0.000 0.475 74 V N 7.548 127.549 119.914 0.143 0.000 2.347 74 V HA 0.347 4.467 4.120 -0.001 0.000 0.280 74 V C 0.184 176.368 176.094 0.150 0.000 1.021 74 V CA -0.577 61.798 62.300 0.125 0.000 0.847 74 V CB 1.306 33.171 31.823 0.070 0.000 0.990 74 V HN 0.511 nan 8.190 nan 0.000 0.444 75 L N 3.943 125.286 121.223 0.199 0.000 2.276 75 L HA 0.440 4.780 4.340 -0.001 0.000 0.286 75 L C 0.314 177.254 176.870 0.116 0.000 1.061 75 L CA -0.332 54.615 54.840 0.178 0.000 0.807 75 L CB 1.234 43.444 42.059 0.251 0.000 1.177 75 L HN 0.585 nan 8.230 nan 0.000 0.429 76 D N 2.179 122.629 120.400 0.084 0.000 2.393 76 D HA 0.019 4.659 4.640 -0.001 0.000 0.246 76 D C 0.108 176.442 176.300 0.057 0.000 1.275 76 D CA -0.278 53.759 54.000 0.062 0.000 0.979 76 D CB 0.666 41.495 40.800 0.049 0.000 1.101 76 D HN 0.418 nan 8.370 nan 0.000 0.505 77 E N 0.013 120.240 120.200 0.044 0.000 2.480 77 E HA 0.171 4.521 4.350 -0.001 0.000 0.258 77 E C 0.821 177.440 176.600 0.032 0.000 0.984 77 E CA 0.491 56.914 56.400 0.037 0.000 0.930 77 E CB 0.017 29.735 29.700 0.030 0.000 0.936 77 E HN 0.668 nan 8.360 nan 0.000 0.466 78 G N 3.082 111.899 108.800 0.028 0.000 2.205 78 G HA2 -0.314 3.645 3.960 -0.001 0.000 0.261 78 G HA3 -0.314 3.645 3.960 -0.001 0.000 0.261 78 G C 0.049 174.955 174.900 0.011 0.000 0.980 78 G CA 0.429 45.540 45.100 0.018 0.000 0.632 78 G HN 0.598 nan 8.290 nan 0.000 0.533 79 E N 0.578 120.790 120.200 0.020 0.000 2.343 79 E HA 0.606 4.956 4.350 -0.001 0.000 0.269 79 E C 0.441 177.015 176.600 -0.044 0.000 1.047 79 E CA 0.147 56.550 56.400 0.005 0.000 0.874 79 E CB 1.342 31.063 29.700 0.035 0.000 1.033 79 E HN 0.635 nan 8.360 nan 0.000 0.409 80 A N 2.244 124.978 122.820 -0.144 0.000 2.330 80 A HA 0.530 4.849 4.320 -0.001 0.000 0.329 80 A C -1.383 175.962 177.584 -0.399 0.000 1.135 80 A CA -0.573 51.268 52.037 -0.327 0.000 0.817 80 A CB 0.690 19.333 19.000 -0.594 0.000 1.269 80 A HN 0.577 nan 8.150 nan 0.000 0.469 81 F N 1.437 121.022 119.950 -0.609 0.000 2.404 81 F HA 0.601 5.127 4.527 -0.001 0.000 0.354 81 F C -1.201 174.257 175.800 -0.570 0.000 1.122 81 F CA -0.456 57.168 58.000 -0.627 0.000 1.080 81 F CB 0.681 39.038 39.000 -1.073 0.000 1.131 81 F HN 0.492 nan 8.300 nan 0.000 0.471 82 Y N 6.946 126.824 120.300 -0.704 0.000 2.383 82 Y HA 0.399 4.949 4.550 -0.001 0.000 0.344 82 Y C -0.431 175.118 175.900 -0.585 0.000 0.986 82 Y CA -0.736 57.056 58.100 -0.513 0.000 1.175 82 Y CB 1.069 39.299 38.460 -0.383 0.000 1.152 82 Y HN 0.482 nan 8.280 nan 0.000 0.511 83 L N 5.626 126.728 121.223 -0.203 0.000 2.259 83 L HA 0.334 4.673 4.340 -0.001 0.000 0.288 83 L C -0.412 176.347 176.870 -0.184 0.000 1.051 83 L CA -0.211 54.601 54.840 -0.048 0.000 0.824 83 L CB -0.209 41.886 42.059 0.060 0.000 1.206 83 L HN 0.568 nan 8.230 nan 0.000 0.429 84 H N 5.271 124.318 119.070 -0.039 0.000 2.562 84 H HA 0.267 4.823 4.556 -0.001 0.000 0.352 84 H C -2.186 173.088 175.328 -0.090 0.000 1.125 84 H CA -1.652 54.362 56.048 -0.057 0.000 1.379 84 H CB 0.896 30.627 29.762 -0.053 0.000 1.464 84 H HN 0.429 nan 8.280 nan 0.000 0.563 85 P HA -0.095 nan 4.420 nan 0.000 0.261 85 P C 0.902 178.154 177.300 -0.080 0.000 1.173 85 P CA 1.559 64.608 63.100 -0.084 0.000 0.760 85 P CB 0.272 31.953 31.700 -0.031 0.000 0.783 86 G N 1.378 110.039 108.800 -0.233 0.000 2.175 86 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.244 86 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.244 86 G C 0.028 174.934 174.900 0.010 0.000 0.982 86 G CA -0.306 44.750 45.100 -0.073 0.000 0.641 86 G HN 0.494 nan 8.290 nan 0.000 0.527 87 E N -0.175 119.983 120.200 -0.069 0.000 2.216 87 E HA 0.642 4.991 4.350 -0.001 0.000 0.279 87 E C -0.207 176.506 176.600 0.189 0.000 0.997 87 E CA -0.846 55.622 56.400 0.112 0.000 0.817 87 E CB 1.898 31.694 29.700 0.161 0.000 1.096 87 E HN 0.322 nan 8.360 nan 0.000 0.393 88 L N 2.039 123.481 121.223 0.364 0.000 2.309 88 L HA 0.678 5.017 4.340 -0.001 0.000 0.282 88 L C -0.885 176.314 176.870 0.549 0.000 1.036 88 L CA -0.314 54.801 54.840 0.458 0.000 0.806 88 L CB 1.248 43.493 42.059 0.311 0.000 1.220 88 L HN 0.548 nan 8.230 nan 0.000 0.429 89 A N 5.124 128.245 122.820 0.501 0.000 2.556 89 A HA 0.751 5.070 4.320 -0.001 0.000 0.294 89 A C -1.556 176.171 177.584 0.238 0.000 1.091 89 A CA -0.697 51.583 52.037 0.406 0.000 0.704 89 A CB 1.167 20.391 19.000 0.373 0.000 1.300 89 A HN 0.671 nan 8.150 nan 0.000 0.406 90 L N 0.719 121.981 121.223 0.065 0.000 2.343 90 L HA 0.806 5.145 4.340 -0.001 0.000 0.275 90 L C 0.540 177.315 176.870 -0.158 0.000 1.056 90 L CA -0.277 54.525 54.840 -0.064 0.000 0.804 90 L CB 1.587 43.589 42.059 -0.095 0.000 1.203 90 L HN 1.001 nan 8.230 nan 0.000 0.440 91 A N 2.146 124.758 122.820 -0.347 0.000 2.534 91 A HA 0.862 5.181 4.320 -0.001 0.000 0.300 91 A C -1.617 175.697 177.584 -0.451 0.000 1.223 91 A CA -0.509 51.220 52.037 -0.512 0.000 0.666 91 A CB 1.945 20.664 19.000 -0.470 0.000 1.316 91 A HN 0.410 nan 8.150 nan 0.000 0.468 92 V N 0.006 119.658 119.914 -0.437 0.000 3.087 92 V HA 0.685 4.804 4.120 -0.001 0.000 0.306 92 V C -0.043 175.936 176.094 -0.192 0.000 1.187 92 V CA 0.233 62.370 62.300 -0.271 0.000 0.999 92 V CB 2.296 33.989 31.823 -0.218 0.000 1.049 92 V HN 1.701 nan 8.190 nan 0.000 0.431 93 T N 2.941 117.426 114.554 -0.114 0.000 2.918 93 T HA 0.262 4.612 4.350 -0.001 0.000 0.302 93 T C 1.031 175.709 174.700 -0.038 0.000 1.045 93 T CA 0.348 62.416 62.100 -0.053 0.000 1.114 93 T CB 1.161 70.017 68.868 -0.020 0.000 0.965 93 T HN 0.828 nan 8.240 nan 0.000 0.540 94 L N 0.797 122.011 121.223 -0.015 0.000 2.012 94 L HA 0.088 4.428 4.340 -0.001 0.000 0.210 94 L C 0.917 177.791 176.870 0.006 0.000 1.073 94 L CA 1.747 56.584 54.840 -0.005 0.000 0.748 94 L CB -0.850 41.216 42.059 0.012 0.000 0.891 94 L HN 0.789 nan 8.230 nan 0.000 0.431 95 E N -0.250 119.963 120.200 0.021 0.000 2.313 95 E HA 0.227 4.577 4.350 -0.001 0.000 0.276 95 E C -0.197 176.431 176.600 0.047 0.000 1.031 95 E CA 0.064 56.485 56.400 0.035 0.000 0.857 95 E CB 0.972 30.702 29.700 0.050 0.000 1.040 95 E HN 0.209 nan 8.360 nan 0.000 0.408 96 S N 2.154 117.879 115.700 0.041 0.000 2.525 96 S HA 0.454 4.924 4.470 -0.001 0.000 0.278 96 S C -0.692 173.953 174.600 0.074 0.000 1.234 96 S CA -0.730 57.500 58.200 0.050 0.000 1.058 96 S CB 0.500 63.704 63.200 0.007 0.000 0.983 96 S HN 0.253 nan 8.310 nan 0.000 0.495 97 V N 4.449 124.440 119.914 0.129 0.000 2.588 97 V HA 0.525 4.644 4.120 -0.001 0.000 0.304 97 V C -0.242 175.940 176.094 0.145 0.000 1.042 97 V CA -0.647 61.749 62.300 0.159 0.000 0.877 97 V CB 2.113 34.077 31.823 0.234 0.000 0.996 97 V HN 0.967 nan 8.190 nan 0.000 0.425 98 T N 6.231 120.834 114.554 0.081 0.000 2.809 98 T HA 0.613 4.962 4.350 -0.001 0.000 0.284 98 T C -0.549 174.197 174.700 0.077 0.000 0.992 98 T CA -0.357 61.772 62.100 0.049 0.000 0.957 98 T CB 0.874 69.735 68.868 -0.011 0.000 0.942 98 T HN 0.344 nan 8.240 nan 0.000 0.439 99 L N 5.690 126.985 121.223 0.120 0.000 2.317 99 L HA 0.511 4.851 4.340 -0.001 0.000 0.281 99 L C -1.920 175.014 176.870 0.106 0.000 1.024 99 L CA -2.330 52.580 54.840 0.115 0.000 0.810 99 L CB 1.488 43.628 42.059 0.135 0.000 1.240 99 L HN 0.337 nan 8.230 nan 0.000 0.427 100 P HA 0.088 nan 4.420 nan 0.000 0.286 100 P C 0.154 177.522 177.300 0.114 0.000 1.293 100 P CA -0.373 62.796 63.100 0.116 0.000 0.770 100 P CB 0.916 32.710 31.700 0.158 0.000 1.206 101 A N -0.043 122.836 122.820 0.097 0.000 2.167 101 A HA -0.064 4.256 4.320 -0.001 0.000 0.214 101 A C 0.940 178.582 177.584 0.096 0.000 1.151 101 A CA 1.201 53.290 52.037 0.087 0.000 0.735 101 A CB -1.027 18.012 19.000 0.065 0.000 0.802 101 A HN 0.615 nan 8.150 nan 0.000 0.467 102 D N -1.425 119.054 120.400 0.133 0.000 2.559 102 D HA 0.403 5.042 4.640 -0.001 0.000 0.234 102 D C -0.378 176.026 176.300 0.174 0.000 1.226 102 D CA -0.216 53.873 54.000 0.148 0.000 0.830 102 D CB -0.017 40.882 40.800 0.165 0.000 1.028 102 D HN 0.172 nan 8.370 nan 0.000 0.492 103 L N 0.103 121.398 121.223 0.121 0.000 2.445 103 L HA 0.607 4.947 4.340 -0.001 0.000 0.262 103 L C -1.594 175.272 176.870 -0.008 0.000 0.974 103 L CA -1.110 53.756 54.840 0.043 0.000 0.822 103 L CB 2.400 44.468 42.059 0.016 0.000 1.339 103 L HN -0.088 nan 8.230 nan 0.000 0.409 104 V N 3.241 123.115 119.914 -0.066 0.000 2.769 104 V HA 0.965 5.084 4.120 -0.001 0.000 0.312 104 V C -0.043 175.855 176.094 -0.327 0.000 1.061 104 V CA 0.155 62.316 62.300 -0.231 0.000 0.931 104 V CB 1.943 33.588 31.823 -0.296 0.000 1.010 104 V HN 0.876 nan 8.190 nan 0.000 0.433 105 G N 3.758 112.241 108.800 -0.529 0.000 2.489 105 G HA2 0.690 4.649 3.960 -0.001 0.000 0.327 105 G HA3 0.690 4.649 3.960 -0.001 0.000 0.327 105 G C -2.024 172.299 174.900 -0.961 0.000 1.189 105 G CA -0.643 44.138 45.100 -0.532 0.000 0.962 105 G HN 0.736 nan 8.290 nan 0.000 0.486 106 W N 0.078 121.100 121.300 -0.463 0.000 3.259 106 W HA 0.473 5.132 4.660 -0.001 0.000 0.331 106 W C -0.757 175.517 176.519 -0.407 0.000 1.144 106 W CA -0.785 56.245 57.345 -0.525 0.000 1.227 106 W CB 2.146 31.313 29.460 -0.488 0.000 1.371 106 W HN 0.483 nan 8.180 nan 0.000 0.491 107 L N 4.239 125.394 121.223 -0.112 0.000 2.289 107 L HA 0.585 4.925 4.340 -0.001 0.000 0.285 107 L C -0.466 176.482 176.870 0.129 0.000 1.049 107 L CA 0.215 55.030 54.840 -0.042 0.000 0.804 107 L CB 0.531 42.527 42.059 -0.104 0.000 1.195 107 L HN 0.278 nan 8.230 nan 0.000 0.428 108 D N 3.416 123.867 120.400 0.084 0.000 2.228 108 D HA 0.413 5.053 4.640 -0.001 0.000 0.247 108 D C 0.145 176.514 176.300 0.114 0.000 0.995 108 D CA -0.114 53.954 54.000 0.114 0.000 0.903 108 D CB 2.016 42.853 40.800 0.061 0.000 1.205 108 D HN 0.766 nan 8.370 nan 0.000 0.459 109 G N 0.758 109.639 108.800 0.135 0.000 2.803 109 G HA2 0.325 4.284 3.960 -0.001 0.000 0.177 109 G HA3 0.325 4.284 3.960 -0.001 0.000 0.177 109 G C -0.196 174.751 174.900 0.077 0.000 1.629 109 G CA -0.249 44.923 45.100 0.120 0.000 1.077 109 G HN 0.388 nan 8.290 nan 0.000 0.556 110 R N -1.312 119.225 120.500 0.062 0.000 2.604 110 R HA 0.390 4.730 4.340 -0.001 0.000 0.281 110 R C 0.638 176.955 176.300 0.027 0.000 1.020 110 R CA -0.483 55.642 56.100 0.040 0.000 0.899 110 R CB 1.860 32.183 30.300 0.038 0.000 1.205 110 R HN 0.439 nan 8.270 nan 0.000 0.450 111 S N 0.693 116.404 115.700 0.018 0.000 2.383 111 S HA -0.157 4.312 4.470 -0.001 0.000 0.229 111 S C 1.489 176.093 174.600 0.008 0.000 1.030 111 S CA 2.015 60.222 58.200 0.011 0.000 1.002 111 S CB 0.033 63.237 63.200 0.007 0.000 0.829 111 S HN 0.629 nan 8.310 nan 0.000 0.467 112 S N 0.902 116.606 115.700 0.008 0.000 2.399 112 S HA 0.065 4.535 4.470 -0.001 0.000 0.231 112 S C 1.651 176.250 174.600 -0.001 0.000 1.022 112 S CA 1.022 59.224 58.200 0.003 0.000 0.983 112 S CB -0.256 62.946 63.200 0.003 0.000 0.803 112 S HN 0.458 nan 8.310 nan 0.000 0.480 113 L N 0.522 121.748 121.223 0.004 0.000 2.202 113 L HA 0.105 4.445 4.340 -0.001 0.000 0.205 113 L C 2.704 179.574 176.870 0.001 0.000 1.083 113 L CA 0.773 55.612 54.840 -0.002 0.000 0.790 113 L CB -0.619 41.446 42.059 0.010 0.000 0.942 113 L HN 0.273 nan 8.230 nan 0.000 0.452 114 A N 0.608 123.434 122.820 0.010 0.000 1.940 114 A HA -0.197 4.123 4.320 -0.001 0.000 0.219 114 A C 2.245 179.830 177.584 0.002 0.000 1.176 114 A CA 1.451 53.493 52.037 0.009 0.000 0.631 114 A CB -0.451 18.554 19.000 0.008 0.000 0.814 114 A HN 0.355 nan 8.150 nan 0.000 0.446 115 R N -0.928 119.571 120.500 -0.002 0.000 2.313 115 R HA 0.245 4.584 4.340 -0.001 0.000 0.199 115 R C 0.532 176.826 176.300 -0.010 0.000 0.958 115 R CA 0.326 56.423 56.100 -0.005 0.000 1.047 115 R CB -0.117 30.180 30.300 -0.005 0.000 0.955 115 R HN 0.473 nan 8.270 nan 0.000 0.481 116 L N -1.180 120.034 121.223 -0.015 0.000 2.906 116 L HA 0.333 4.672 4.340 -0.001 0.000 0.255 116 L C 0.896 177.749 176.870 -0.027 0.000 1.166 116 L CA 0.012 54.837 54.840 -0.024 0.000 0.977 116 L CB 1.052 43.090 42.059 -0.035 0.000 1.313 116 L HN 0.317 nan 8.230 nan 0.000 0.549 117 G N 1.086 109.878 108.800 -0.013 0.000 2.141 117 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.242 117 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.242 117 G C -0.176 174.727 174.900 0.006 0.000 0.982 117 G CA -0.159 44.940 45.100 -0.001 0.000 0.662 117 G HN 0.138 nan 8.290 nan 0.000 0.527 118 L N 2.318 123.539 121.223 -0.004 0.000 2.312 118 L HA 0.683 5.022 4.340 -0.001 0.000 0.287 118 L C 0.895 177.810 176.870 0.074 0.000 1.091 118 L CA -0.414 54.432 54.840 0.010 0.000 0.846 118 L CB 0.153 42.180 42.059 -0.052 0.000 1.219 118 L HN 0.256 nan 8.230 nan 0.000 0.439 119 M N 5.134 124.810 119.600 0.126 0.000 2.217 119 M HA 0.185 4.664 4.480 -0.001 0.000 0.354 119 M C 1.103 177.545 176.300 0.237 0.000 1.225 119 M CA -0.285 55.084 55.300 0.116 0.000 1.137 119 M CB 1.097 33.746 32.600 0.083 0.000 1.576 119 M HN 0.539 nan 8.290 nan 0.000 0.461 120 V N -0.741 119.292 119.914 0.199 0.000 3.578 120 V HA 0.247 4.367 4.120 -0.001 0.000 0.290 120 V C -0.101 176.083 176.094 0.151 0.000 1.376 120 V CA 0.415 62.882 62.300 0.279 0.000 1.083 120 V CB -1.314 30.681 31.823 0.287 0.000 0.911 120 V HN 1.055 nan 8.190 nan 0.000 0.433 121 H N -2.725 116.366 119.070 0.034 0.000 3.017 121 H HA 0.785 5.341 4.556 -0.001 0.000 0.346 121 H C -1.576 173.749 175.328 -0.005 0.000 1.286 121 H CA -0.979 55.060 56.048 -0.015 0.000 1.120 121 H CB 1.914 31.659 29.762 -0.029 0.000 1.860 121 H HN -0.144 nan 8.280 nan 0.000 0.542 122 V N 2.609 122.527 119.914 0.006 0.000 2.235 122 V HA 0.181 4.300 4.120 -0.001 0.000 0.266 122 V C 0.239 176.358 176.094 0.041 0.000 1.055 122 V CA -0.071 62.197 62.300 -0.052 0.000 0.844 122 V CB -0.032 31.773 31.823 -0.030 0.000 1.097 122 V HN 1.242 nan 8.190 nan 0.000 0.453 123 T N 0.685 115.271 114.554 0.054 0.000 3.398 123 T HA -0.174 4.176 4.350 -0.001 0.000 0.408 123 T C 0.038 174.854 174.700 0.193 0.000 0.769 123 T CA 0.902 63.090 62.100 0.147 0.000 2.018 123 T CB -1.253 67.638 68.868 0.038 0.000 1.703 123 T HN 1.985 nan 8.240 nan 0.000 0.639 124 A N 2.030 125.030 122.820 0.299 0.000 2.686 124 A HA 0.649 4.968 4.320 -0.001 0.000 0.299 124 A C 0.078 177.650 177.584 -0.020 0.000 1.151 124 A CA -0.230 51.877 52.037 0.116 0.000 0.851 124 A CB 0.246 19.267 19.000 0.036 0.000 1.448 124 A HN 1.309 nan 8.150 nan 0.000 0.404 125 H N -0.294 118.586 119.070 -0.317 0.000 2.750 125 H HA 0.446 5.002 4.556 -0.001 0.000 0.252 125 H C 0.273 175.438 175.328 -0.271 0.000 1.176 125 H CA -0.446 55.321 56.048 -0.468 0.000 0.987 125 H CB 0.303 29.549 29.762 -0.860 0.000 1.810 125 H HN 0.448 nan 8.280 nan 0.000 0.630 126 R N 2.037 122.297 120.500 -0.400 0.000 2.254 126 R HA 0.262 4.602 4.340 -0.001 0.000 0.318 126 R C -0.902 174.942 176.300 -0.759 0.000 1.031 126 R CA -0.680 54.937 56.100 -0.805 0.000 0.905 126 R CB 0.640 30.529 30.300 -0.684 0.000 1.050 126 R HN 0.267 nan 8.270 nan 0.000 0.456 127 I N 4.391 124.448 120.570 -0.856 0.000 2.355 127 I HA 0.239 4.409 4.170 -0.001 0.000 0.288 127 I C 0.013 175.790 176.117 -0.567 0.000 0.999 127 I CA -0.684 60.158 61.300 -0.764 0.000 1.163 127 I CB 1.182 38.794 38.000 -0.647 0.000 1.316 127 I HN 0.538 nan 8.210 nan 0.000 0.454 128 D N 7.988 128.123 120.400 -0.442 0.000 2.344 128 D HA 0.236 4.876 4.640 -0.001 0.000 0.244 128 D C -2.219 174.067 176.300 -0.024 0.000 1.134 128 D CA -0.955 52.916 54.000 -0.214 0.000 0.930 128 D CB 1.077 41.809 40.800 -0.113 0.000 1.175 128 D HN 0.261 nan 8.370 nan 0.000 0.437 129 P HA 0.028 nan 4.420 nan 0.000 0.263 129 P C 0.707 178.099 177.300 0.153 0.000 1.195 129 P CA 0.410 63.555 63.100 0.076 0.000 0.762 129 P CB 0.546 32.284 31.700 0.063 0.000 0.799 130 G N 2.512 111.408 108.800 0.160 0.000 2.195 130 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.224 130 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.224 130 G C -0.079 174.946 174.900 0.208 0.000 0.990 130 G CA -0.450 44.750 45.100 0.166 0.000 0.639 130 G HN 0.598 nan 8.290 nan 0.000 0.514 131 W N 1.586 122.907 121.300 0.034 0.000 2.193 131 W HA 0.562 5.221 4.660 -0.001 0.000 0.338 131 W C -0.256 176.267 176.519 0.007 0.000 1.310 131 W CA 0.948 58.280 57.345 -0.022 0.000 1.243 131 W CB 1.142 30.503 29.460 -0.166 0.000 1.165 131 W HN 0.364 nan 8.180 nan 0.000 0.566 132 S N 3.759 118.851 115.700 -1.014 0.000 2.689 132 S HA 0.657 5.126 4.470 -0.001 0.000 0.274 132 S C -0.511 173.537 174.600 -0.919 0.000 1.176 132 S CA 0.300 58.079 58.200 -0.702 0.000 1.014 132 S CB 0.473 63.481 63.200 -0.320 0.000 1.071 132 S HN 1.097 nan 8.310 nan 0.000 0.478 133 G N 2.179 110.658 108.800 -0.536 0.000 2.353 133 G HA2 0.212 4.171 3.960 -0.001 0.000 0.308 133 G HA3 0.212 4.171 3.960 -0.001 0.000 0.308 133 G C -0.659 174.329 174.900 0.148 0.000 1.418 133 G CA -0.514 44.427 45.100 -0.265 0.000 0.966 133 G HN 0.893 nan 8.290 nan 0.000 0.638 134 C N -0.001 119.370 119.300 0.118 0.000 2.703 134 C HA 0.465 4.924 4.460 -0.001 0.000 0.411 134 C C 1.160 176.282 174.990 0.219 0.000 1.290 134 C CA 0.047 59.145 59.018 0.132 0.000 2.054 134 C CB -0.726 27.038 27.740 0.039 0.000 2.732 134 C HN 0.495 nan 8.230 nan 0.000 0.650 135 I N 2.558 123.185 120.570 0.095 0.000 2.331 135 I HA 0.251 4.420 4.170 -0.001 0.000 0.292 135 I C 0.024 176.076 176.117 -0.109 0.000 0.998 135 I CA -0.176 61.108 61.300 -0.027 0.000 1.267 135 I CB 0.925 38.858 38.000 -0.112 0.000 1.386 135 I HN 0.316 nan 8.210 nan 0.000 0.476 136 V N 7.551 127.369 119.914 -0.161 0.000 2.583 136 V HA 0.271 4.390 4.120 -0.001 0.000 0.287 136 V C 0.252 176.199 176.094 -0.244 0.000 1.051 136 V CA -0.268 61.908 62.300 -0.206 0.000 1.010 136 V CB 1.297 32.998 31.823 -0.204 0.000 0.988 136 V HN 0.443 nan 8.190 nan 0.000 0.478 137 L N 4.662 125.697 121.223 -0.313 0.000 2.331 137 L HA 0.629 4.968 4.340 -0.001 0.000 0.275 137 L C -0.549 176.090 176.870 -0.386 0.000 1.022 137 L CA -0.737 53.870 54.840 -0.390 0.000 0.812 137 L CB 1.621 43.268 42.059 -0.686 0.000 1.257 137 L HN 0.530 nan 8.230 nan 0.000 0.435 138 E N 2.287 122.352 120.200 -0.224 0.000 2.149 138 E HA 0.387 4.737 4.350 -0.001 0.000 0.255 138 E C -1.205 175.426 176.600 0.053 0.000 0.888 138 E CA -0.061 56.301 56.400 -0.064 0.000 0.742 138 E CB 0.916 30.635 29.700 0.031 0.000 1.164 138 E HN 0.235 nan 8.360 nan 0.000 0.422 139 F N 2.374 122.406 119.950 0.137 0.000 2.412 139 F HA 0.321 4.848 4.527 -0.001 0.000 0.348 139 F C -0.128 175.806 175.800 0.224 0.000 1.102 139 F CA -0.689 57.400 58.000 0.149 0.000 1.196 139 F CB 0.697 39.778 39.000 0.135 0.000 1.144 139 F HN 0.391 nan 8.300 nan 0.000 0.541 140 Y N 3.870 124.329 120.300 0.265 0.000 2.396 140 Y HA 0.279 4.828 4.550 -0.001 0.000 0.332 140 Y C -1.016 174.947 175.900 0.105 0.000 1.034 140 Y CA -1.277 56.918 58.100 0.157 0.000 1.057 140 Y CB 1.055 39.568 38.460 0.088 0.000 1.220 140 Y HN 0.492 nan 8.280 nan 0.000 0.440 141 N N 3.099 121.468 118.700 -0.553 0.000 2.500 141 N HA 0.098 4.837 4.740 -0.001 0.000 0.236 141 N C 0.041 175.248 175.510 -0.504 0.000 1.022 141 N CA 0.322 53.150 53.050 -0.370 0.000 0.935 141 N CB 1.007 39.349 38.487 -0.241 0.000 1.147 141 N HN 0.658 nan 8.380 nan 0.000 0.512 142 S N 0.869 116.465 115.700 -0.173 0.000 2.605 142 S HA 0.246 4.716 4.470 -0.001 0.000 0.217 142 S C 0.998 175.597 174.600 -0.002 0.000 0.958 142 S CA -0.344 57.869 58.200 0.022 0.000 0.919 142 S CB 0.016 63.348 63.200 0.220 0.000 0.780 142 S HN 0.415 nan 8.310 nan 0.000 0.507 143 G N 0.994 109.764 108.800 -0.049 0.000 2.543 143 G HA2 0.432 4.392 3.960 -0.001 0.000 0.267 143 G HA3 0.432 4.392 3.960 -0.001 0.000 0.267 143 G C 0.409 175.288 174.900 -0.034 0.000 1.406 143 G CA -0.683 44.397 45.100 -0.033 0.000 1.048 143 G HN 0.193 nan 8.290 nan 0.000 0.548 144 K N -1.348 119.036 120.400 -0.028 0.000 2.380 144 K HA 0.284 4.604 4.320 -0.001 0.000 0.198 144 K C -0.125 176.461 176.600 -0.023 0.000 1.070 144 K CA 0.039 56.315 56.287 -0.019 0.000 1.040 144 K CB 0.452 32.945 32.500 -0.011 0.000 0.903 144 K HN 0.136 nan 8.250 nan 0.000 0.549 145 L N 1.585 122.785 121.223 -0.038 0.000 2.362 145 L HA 0.360 4.700 4.340 -0.001 0.000 0.271 145 L C -2.578 174.242 176.870 -0.084 0.000 1.002 145 L CA -2.169 52.643 54.840 -0.047 0.000 0.818 145 L CB 1.879 43.912 42.059 -0.042 0.000 1.298 145 L HN -0.204 nan 8.230 nan 0.000 0.420 146 P HA 0.101 nan 4.420 nan 0.000 0.264 146 P C -1.235 175.965 177.300 -0.166 0.000 1.193 146 P CA 0.266 63.217 63.100 -0.248 0.000 0.763 146 P CB 0.299 31.777 31.700 -0.370 0.000 0.810 147 L N 2.432 123.553 121.223 -0.171 0.000 2.305 147 L HA 0.609 4.948 4.340 -0.001 0.000 0.284 147 L C 0.434 177.219 176.870 -0.142 0.000 1.013 147 L CA -1.077 53.685 54.840 -0.129 0.000 0.819 147 L CB 1.670 43.643 42.059 -0.143 0.000 1.227 147 L HN 0.290 nan 8.230 nan 0.000 0.417 148 A N 5.594 128.339 122.820 -0.126 0.000 2.354 148 A HA 0.623 4.942 4.320 -0.001 0.000 0.281 148 A C -0.303 177.141 177.584 -0.233 0.000 1.174 148 A CA -0.268 51.596 52.037 -0.288 0.000 0.828 148 A CB 0.039 18.866 19.000 -0.288 0.000 1.099 148 A HN 0.675 nan 8.150 nan 0.000 0.516 149 L N 3.569 124.644 121.223 -0.247 0.000 2.307 149 L HA 0.590 4.929 4.340 -0.001 0.000 0.284 149 L C 0.210 177.026 176.870 -0.090 0.000 1.023 149 L CA -0.400 54.355 54.840 -0.141 0.000 0.810 149 L CB 1.285 43.268 42.059 -0.128 0.000 1.231 149 L HN 0.763 nan 8.230 nan 0.000 0.423 150 R N 2.820 123.312 120.500 -0.013 0.000 2.628 150 R HA 0.467 4.806 4.340 -0.001 0.000 0.288 150 R C -2.678 173.684 176.300 0.103 0.000 0.980 150 R CA -2.145 53.974 56.100 0.031 0.000 0.891 150 R CB 1.747 32.040 30.300 -0.012 0.000 1.188 150 R HN 0.280 nan 8.270 nan 0.000 0.450 151 P HA -0.104 nan 4.420 nan 0.000 0.263 151 P C 0.742 178.089 177.300 0.077 0.000 1.168 151 P CA 1.403 64.580 63.100 0.128 0.000 0.759 151 P CB 0.538 32.308 31.700 0.117 0.000 0.782 152 G N 2.047 110.887 108.800 0.067 0.000 2.313 152 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.215 152 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.215 152 G C 0.235 175.163 174.900 0.047 0.000 1.023 152 G CA 0.156 45.285 45.100 0.048 0.000 0.626 152 G HN 0.676 nan 8.290 nan 0.000 0.503 153 M N 1.552 121.184 119.600 0.053 0.000 2.249 153 M HA 0.608 5.087 4.480 -0.001 0.000 0.340 153 M C 0.522 176.854 176.300 0.053 0.000 1.166 153 M CA -0.126 55.200 55.300 0.044 0.000 1.115 153 M CB 0.389 33.011 32.600 0.036 0.000 1.606 153 M HN 0.080 nan 8.290 nan 0.000 0.448 154 L N 3.380 124.629 121.223 0.044 0.000 2.584 154 L HA -0.018 4.322 4.340 -0.001 0.000 0.272 154 L C 0.738 177.645 176.870 0.062 0.000 1.195 154 L CA 0.019 54.888 54.840 0.048 0.000 0.920 154 L CB 0.206 42.287 42.059 0.037 0.000 1.173 154 L HN 0.833 nan 8.230 nan 0.000 0.489 155 I N 1.480 122.099 120.570 0.083 0.000 4.288 155 I HA 0.416 4.586 4.170 -0.001 0.000 0.331 155 I C 0.712 176.903 176.117 0.124 0.000 1.322 155 I CA 0.331 61.706 61.300 0.125 0.000 1.149 155 I CB 0.704 38.821 38.000 0.196 0.000 1.112 155 I HN 0.611 nan 8.210 nan 0.000 0.403 156 G N 0.021 108.872 108.800 0.084 0.000 2.340 156 G HA2 0.698 4.658 3.960 -0.001 0.000 0.299 156 G HA3 0.698 4.658 3.960 -0.001 0.000 0.299 156 G C -1.938 172.987 174.900 0.041 0.000 1.291 156 G CA -0.047 45.097 45.100 0.073 0.000 0.841 156 G HN 0.365 nan 8.290 nan 0.000 0.500 157 A N -1.039 121.793 122.820 0.022 0.000 2.587 157 A HA 0.868 5.187 4.320 -0.001 0.000 0.293 157 A C -1.427 176.115 177.584 -0.070 0.000 1.087 157 A CA -0.557 51.474 52.037 -0.011 0.000 0.692 157 A CB 1.454 20.451 19.000 -0.005 0.000 1.291 157 A HN 1.018 nan 8.150 nan 0.000 0.407 158 L N 1.466 122.601 121.223 -0.146 0.000 2.346 158 L HA 0.686 5.026 4.340 -0.001 0.000 0.276 158 L C 0.368 176.878 176.870 -0.600 0.000 1.006 158 L CA -0.564 54.052 54.840 -0.373 0.000 0.817 158 L CB 2.295 44.091 42.059 -0.439 0.000 1.272 158 L HN 0.878 nan 8.230 nan 0.000 0.421 159 S N 0.991 116.294 115.700 -0.662 0.000 2.607 159 S HA 0.826 5.296 4.470 -0.001 0.000 0.303 159 S C -0.961 173.142 174.600 -0.829 0.000 1.086 159 S CA -0.679 57.171 58.200 -0.584 0.000 0.995 159 S CB 1.664 64.752 63.200 -0.188 0.000 1.084 159 S HN 0.290 nan 8.310 nan 0.000 0.507 160 F N -0.036 119.882 119.950 -0.053 0.000 2.547 160 F HA 0.567 5.093 4.527 -0.001 0.000 0.316 160 F C 0.135 175.853 175.800 -0.136 0.000 1.121 160 F CA -0.574 57.343 58.000 -0.139 0.000 0.911 160 F CB 2.127 40.966 39.000 -0.268 0.000 1.179 160 F HN 0.689 nan 8.300 nan 0.000 0.443 161 E N 4.250 124.486 120.200 0.061 0.000 2.220 161 E HA 0.408 4.758 4.350 -0.001 0.000 0.256 161 E C -2.714 173.892 176.600 0.009 0.000 0.881 161 E CA -2.494 53.940 56.400 0.057 0.000 0.766 161 E CB 2.090 31.909 29.700 0.199 0.000 1.187 161 E HN 0.194 nan 8.360 nan 0.000 0.419 162 P HA 0.024 nan 4.420 nan 0.000 0.269 162 P C -0.575 176.772 177.300 0.078 0.000 1.215 162 P CA 0.167 63.292 63.100 0.042 0.000 0.780 162 P CB 0.635 32.399 31.700 0.108 0.000 0.898 163 L N 0.887 122.167 121.223 0.096 0.000 2.400 163 L HA 0.253 4.592 4.340 -0.001 0.000 0.264 163 L C 1.813 178.733 176.870 0.084 0.000 1.061 163 L CA -0.341 54.549 54.840 0.083 0.000 0.799 163 L CB 0.668 42.771 42.059 0.075 0.000 1.240 163 L HN 0.396 nan 8.230 nan 0.000 0.461 164 S N -0.908 114.833 115.700 0.069 0.000 2.442 164 S HA 0.082 4.552 4.470 -0.001 0.000 0.236 164 S C 0.643 175.279 174.600 0.061 0.000 1.007 164 S CA 0.454 58.690 58.200 0.061 0.000 0.965 164 S CB -0.266 62.964 63.200 0.050 0.000 0.773 164 S HN 0.902 nan 8.310 nan 0.000 0.504 165 G N 0.298 109.137 108.800 0.064 0.000 2.466 165 G HA2 0.510 4.469 3.960 -0.001 0.000 0.291 165 G HA3 0.510 4.469 3.960 -0.001 0.000 0.291 165 G C -3.624 171.314 174.900 0.063 0.000 1.460 165 G CA -1.251 43.885 45.100 0.059 0.000 0.791 165 G HN 0.008 nan 8.290 nan 0.000 0.505 166 P HA 0.413 nan 4.420 nan 0.000 0.265 166 P C 0.251 177.581 177.300 0.050 0.000 1.193 166 P CA 0.176 63.311 63.100 0.058 0.000 0.765 166 P CB 0.938 32.665 31.700 0.046 0.000 0.823 167 A N 3.144 125.996 122.820 0.054 0.000 2.407 167 A HA 0.146 4.465 4.320 -0.001 0.000 0.248 167 A C 1.367 178.975 177.584 0.040 0.000 1.082 167 A CA -0.248 51.818 52.037 0.048 0.000 0.785 167 A CB 0.026 19.058 19.000 0.054 0.000 1.020 167 A HN 0.417 nan 8.150 nan 0.000 0.489 168 V N 1.662 121.596 119.914 0.034 0.000 3.052 168 V HA 0.043 4.163 4.120 -0.001 0.000 0.254 168 V C 1.204 177.312 176.094 0.023 0.000 1.100 168 V CA 1.348 63.663 62.300 0.025 0.000 1.112 168 V CB -0.609 31.227 31.823 0.021 0.000 0.738 168 V HN 0.772 nan 8.190 nan 0.000 0.469 169 R N 0.899 121.417 120.500 0.030 0.000 2.629 169 R HA 0.282 4.622 4.340 -0.001 0.000 0.277 169 R C -2.600 173.730 176.300 0.049 0.000 1.637 169 R CA -1.236 54.881 56.100 0.027 0.000 1.663 169 R CB 1.101 31.413 30.300 0.020 0.000 1.228 169 R HN 0.313 nan 8.270 nan 0.000 0.632 170 P HA -0.059 nan 4.420 nan 0.000 0.273 170 P C 0.163 177.538 177.300 0.126 0.000 1.250 170 P CA -0.294 62.867 63.100 0.102 0.000 0.793 170 P CB 0.864 32.616 31.700 0.086 0.000 1.011 171 Y N 1.656 121.997 120.300 0.069 0.000 2.224 171 Y HA -0.214 4.336 4.550 -0.001 0.000 0.289 171 Y C 2.200 178.133 175.900 0.054 0.000 1.146 171 Y CA 2.248 60.406 58.100 0.097 0.000 1.182 171 Y CB -0.468 38.114 38.460 0.203 0.000 0.983 171 Y HN 0.381 nan 8.280 nan 0.000 0.524 172 N N 0.328 119.099 118.700 0.119 0.000 2.573 172 N HA -0.131 4.609 4.740 -0.001 0.000 0.187 172 N C 1.043 176.530 175.510 -0.037 0.000 1.107 172 N CA 1.099 54.161 53.050 0.019 0.000 0.918 172 N CB -0.279 38.222 38.487 0.023 0.000 0.966 172 N HN 0.463 nan 8.380 nan 0.000 0.448 173 R N -0.552 119.923 120.500 -0.042 0.000 2.412 173 R HA 0.217 4.556 4.340 -0.001 0.000 0.212 173 R C 0.499 176.750 176.300 -0.081 0.000 0.878 173 R CA -0.595 55.474 56.100 -0.052 0.000 1.022 173 R CB 0.433 30.719 30.300 -0.023 0.000 1.265 173 R HN -0.001 nan 8.270 nan 0.000 0.620 174 R N 2.816 123.249 120.500 -0.111 0.000 2.486 174 R HA -0.097 4.242 4.340 -0.001 0.000 0.303 174 R C 0.836 177.045 176.300 -0.152 0.000 0.958 174 R CA 0.280 56.305 56.100 -0.125 0.000 1.077 174 R CB 0.570 30.778 30.300 -0.154 0.000 0.921 174 R HN 0.279 nan 8.270 nan 0.000 0.406 175 E N 2.403 122.542 120.200 -0.102 0.000 2.204 175 E HA -0.186 4.163 4.350 -0.001 0.000 0.194 175 E C 0.081 176.617 176.600 -0.107 0.000 0.989 175 E CA 1.632 57.977 56.400 -0.092 0.000 0.824 175 E CB 0.163 29.826 29.700 -0.061 0.000 0.756 175 E HN 0.696 nan 8.360 nan 0.000 0.477 176 D N 0.535 120.867 120.400 -0.114 0.000 2.593 176 D HA 0.248 4.887 4.640 -0.001 0.000 0.241 176 D C -0.260 175.950 176.300 -0.150 0.000 1.257 176 D CA -0.328 53.607 54.000 -0.109 0.000 0.828 176 D CB 0.031 40.791 40.800 -0.066 0.000 1.049 176 D HN 0.290 nan 8.370 nan 0.000 0.490 177 A N 0.780 123.440 122.820 -0.266 0.000 2.492 177 A HA 0.136 4.456 4.320 -0.001 0.000 0.254 177 A C 1.189 178.632 177.584 -0.234 0.000 1.091 177 A CA -0.193 51.578 52.037 -0.443 0.000 0.768 177 A CB 0.473 18.783 19.000 -1.149 0.000 1.028 177 A HN 0.139 nan 8.150 nan 0.000 0.498 178 K N 1.227 121.553 120.400 -0.122 0.000 2.186 178 K HA 0.001 4.320 4.320 -0.001 0.000 0.202 178 K C -0.340 176.012 176.600 -0.413 0.000 1.052 178 K CA 1.358 57.407 56.287 -0.398 0.000 0.965 178 K CB 0.049 32.062 32.500 -0.813 0.000 0.746 178 K HN 0.836 nan 8.250 nan 0.000 0.457 179 Y N 0.767 121.292 120.300 0.375 0.000 2.736 179 Y HA 0.253 4.803 4.550 -0.001 0.000 0.293 179 Y C -0.176 175.933 175.900 0.349 0.000 1.062 179 Y CA -0.861 57.473 58.100 0.390 0.000 1.247 179 Y CB 0.358 39.104 38.460 0.478 0.000 1.200 179 Y HN -0.216 nan 8.280 nan 0.000 0.552 180 R N 0.688 121.350 120.500 0.270 0.000 2.738 180 R HA 0.022 4.362 4.340 -0.001 0.000 0.268 180 R C 0.474 176.757 176.300 -0.028 0.000 1.062 180 R CA -0.290 55.826 56.100 0.026 0.000 1.158 180 R CB 0.117 30.399 30.300 -0.030 0.000 1.046 180 R HN 0.294 nan 8.270 nan 0.000 0.493 181 N N 1.242 119.867 118.700 -0.125 0.000 2.705 181 N HA -0.227 4.513 4.740 -0.001 0.000 0.255 181 N C -1.017 174.475 175.510 -0.031 0.000 1.008 181 N CA 0.743 53.740 53.050 -0.089 0.000 0.742 181 N CB -0.576 37.879 38.487 -0.054 0.000 0.906 181 N HN 0.594 nan 8.380 nan 0.000 0.541 182 Q N 0.492 120.276 119.800 -0.027 0.000 2.361 182 Q HA 0.165 4.505 4.340 -0.001 0.000 0.250 182 Q C 0.708 176.724 176.000 0.027 0.000 1.023 182 Q CA -0.240 55.606 55.803 0.071 0.000 0.915 182 Q CB 0.603 29.473 28.738 0.219 0.000 1.238 182 Q HN 0.470 nan 8.270 nan 0.000 0.451 183 Q N 2.297 122.105 119.800 0.013 0.000 2.373 183 Q HA 0.191 4.531 4.340 -0.001 0.000 0.210 183 Q C 0.316 176.303 176.000 -0.021 0.000 0.913 183 Q CA 0.742 56.539 55.803 -0.009 0.000 0.911 183 Q CB 1.198 29.927 28.738 -0.014 0.000 1.040 183 Q HN 0.796 nan 8.270 nan 0.000 0.521 184 G N -0.032 108.753 108.800 -0.024 0.000 3.039 184 G HA2 0.487 4.446 3.960 -0.001 0.000 0.202 184 G HA3 0.487 4.446 3.960 -0.001 0.000 0.202 184 G C -1.397 173.451 174.900 -0.087 0.000 1.151 184 G CA -0.101 44.960 45.100 -0.066 0.000 0.836 184 G HN 0.060 nan 8.290 nan 0.000 0.598 185 A N 0.585 123.333 122.820 -0.119 0.000 3.004 185 A HA 0.562 4.881 4.320 -0.001 0.000 0.286 185 A C 0.063 177.603 177.584 -0.073 0.000 1.632 185 A CA -0.211 51.743 52.037 -0.138 0.000 1.339 185 A CB -0.741 18.148 19.000 -0.185 0.000 1.136 185 A HN 0.642 nan 8.150 nan 0.000 0.577 186 V N 2.127 122.022 119.914 -0.032 0.000 2.555 186 V HA 0.342 4.462 4.120 -0.001 0.000 0.286 186 V C 1.133 177.255 176.094 0.047 0.000 1.044 186 V CA 0.077 62.399 62.300 0.037 0.000 1.026 186 V CB 0.650 32.549 31.823 0.126 0.000 0.981 186 V HN 0.881 nan 8.190 nan 0.000 0.480 187 A N 4.311 127.168 122.820 0.062 0.000 2.425 187 A HA 0.402 4.721 4.320 -0.001 0.000 0.242 187 A C 0.830 178.521 177.584 0.179 0.000 1.077 187 A CA 0.131 52.214 52.037 0.077 0.000 0.781 187 A CB 0.249 19.276 19.000 0.046 0.000 1.020 187 A HN 1.007 nan 8.150 nan 0.000 0.494 188 S N 0.088 115.898 115.700 0.184 0.000 2.593 188 S HA 0.008 4.477 4.470 -0.001 0.000 0.300 188 S C 0.678 175.401 174.600 0.204 0.000 1.267 188 S CA 0.322 58.665 58.200 0.239 0.000 1.065 188 S CB -0.135 63.175 63.200 0.184 0.000 0.807 188 S HN 0.568 nan 8.310 nan 0.000 0.499 189 R N 3.847 124.479 120.500 0.220 0.000 2.767 189 R HA 0.255 4.595 4.340 -0.001 0.000 0.377 189 R C 1.050 177.366 176.300 0.026 0.000 1.151 189 R CA -0.332 55.794 56.100 0.043 0.000 1.046 189 R CB -0.113 30.110 30.300 -0.128 0.000 1.404 189 R HN 0.654 nan 8.270 nan 0.000 0.580 190 I N 2.507 123.126 120.570 0.081 0.000 2.423 190 I HA -0.293 3.876 4.170 -0.001 0.000 0.254 190 I C 1.773 177.906 176.117 0.027 0.000 1.151 190 I CA 1.720 63.058 61.300 0.063 0.000 1.421 190 I CB -0.001 38.041 38.000 0.072 0.000 1.079 190 I HN 0.292 nan 8.210 nan 0.000 0.431 191 D N -0.052 120.357 120.400 0.015 0.000 2.309 191 D HA -0.211 4.429 4.640 -0.001 0.000 0.212 191 D C 1.382 177.675 176.300 -0.011 0.000 0.968 191 D CA 0.813 54.813 54.000 0.000 0.000 0.882 191 D CB -0.504 40.294 40.800 -0.005 0.000 0.918 191 D HN 0.320 nan 8.370 nan 0.000 0.503 192 K N 0.560 120.946 120.400 -0.023 0.000 2.487 192 K HA 0.050 4.369 4.320 -0.001 0.000 0.192 192 K C 0.267 176.851 176.600 -0.027 0.000 1.027 192 K CA -0.111 56.153 56.287 -0.038 0.000 1.054 192 K CB -0.027 32.428 32.500 -0.074 0.000 0.824 192 K HN 0.199 nan 8.250 nan 0.000 0.510 193 D N 0.000 120.394 120.400 -0.010 0.000 6.856 193 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 193 D CA 0.000 54.000 54.000 -0.000 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