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 2v9x_1_J DATA FIRST_RESID 1 DATA SEQUENCE MRLCDRDIEA WLDEGRLSIN PRPPVERING ATVDVRLGNK FRTFRGHTAA DATA SEQUENCE FIDLXXXXXX XXXXLDRVMS DEIVLDEGEA FYLHPGELAL AVTLESVTLP DATA SEQUENCE ADLVGWLDGR SSLARLGLMV HVTAHRIDPG WSGCIVLDFY NSGKLPLALR DATA SEQUENCE PGMLIGALSF EPLSGPAVRP Y 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 0.000 176.309 176.300 0.015 0.000 1.140 1 M CA 0.000 55.307 55.300 0.012 0.000 0.988 1 M CB 0.000 32.614 32.600 0.023 0.000 1.302 2 R N 3.555 124.058 120.500 0.006 0.000 2.604 2 R HA 0.678 5.018 4.340 -0.000 0.000 0.287 2 R C -0.556 175.739 176.300 -0.008 0.000 0.970 2 R CA -0.863 55.244 56.100 0.011 0.000 0.946 2 R CB 1.342 31.648 30.300 0.008 0.000 1.127 2 R HN 0.756 nan 8.270 nan 0.000 0.473 3 L N 2.837 124.041 121.223 -0.031 0.000 2.410 3 L HA 0.107 4.447 4.340 -0.000 0.000 0.273 3 L C 1.084 177.939 176.870 -0.025 0.000 1.144 3 L CA -0.521 54.266 54.840 -0.088 0.000 0.863 3 L CB 0.086 41.988 42.059 -0.261 0.000 1.140 3 L HN 0.724 nan 8.230 nan 0.000 0.463 4 C N 0.818 120.109 119.300 -0.016 0.000 2.649 4 C HA 0.128 4.588 4.460 -0.000 0.000 0.377 4 C C 1.756 176.750 174.990 0.008 0.000 1.321 4 C CA -0.404 58.617 59.018 0.005 0.000 2.368 4 C CB 0.662 28.409 27.740 0.012 0.000 2.597 4 C HN 0.950 nan 8.230 nan 0.000 0.678 5 D N 1.187 121.600 120.400 0.021 0.000 2.126 5 D HA -0.309 4.331 4.640 -0.000 0.000 0.190 5 D C 1.987 178.302 176.300 0.024 0.000 1.001 5 D CA 2.226 56.242 54.000 0.027 0.000 0.841 5 D CB -0.605 40.213 40.800 0.030 0.000 0.949 5 D HN 0.850 nan 8.370 nan 0.000 0.446 6 R N 0.762 121.278 120.500 0.027 0.000 2.091 6 R HA -0.166 4.174 4.340 -0.000 0.000 0.238 6 R C 1.321 177.653 176.300 0.054 0.000 1.136 6 R CA 1.943 58.065 56.100 0.037 0.000 0.959 6 R CB -0.210 30.113 30.300 0.038 0.000 0.856 6 R HN 0.072 nan 8.270 nan 0.000 0.437 7 D N 0.325 120.754 120.400 0.048 0.000 2.178 7 D HA -0.092 4.548 4.640 -0.000 0.000 0.202 7 D C 1.889 178.194 176.300 0.009 0.000 0.974 7 D CA 1.053 55.104 54.000 0.085 0.000 0.841 7 D CB -0.073 40.758 40.800 0.053 0.000 0.953 7 D HN 0.356 nan 8.370 nan 0.000 0.478 8 I N 0.843 121.367 120.570 -0.078 0.000 2.179 8 I HA -0.240 3.930 4.170 -0.000 0.000 0.242 8 I C 2.237 178.346 176.117 -0.012 0.000 1.088 8 I CA 1.224 62.441 61.300 -0.137 0.000 1.357 8 I CB -0.144 37.814 38.000 -0.070 0.000 1.051 8 I HN -0.050 nan 8.210 nan 0.000 0.409 9 E N 0.605 120.824 120.200 0.030 0.000 2.150 9 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 9 E C 2.316 178.965 176.600 0.081 0.000 0.985 9 E CA 1.078 57.507 56.400 0.047 0.000 0.814 9 E CB -0.103 29.620 29.700 0.039 0.000 0.752 9 E HN 0.507 nan 8.360 nan 0.000 0.466 10 A N 0.344 123.239 122.820 0.126 0.000 1.930 10 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 10 A C 1.540 179.235 177.584 0.185 0.000 1.175 10 A CA 1.040 53.164 52.037 0.144 0.000 0.627 10 A CB -0.786 18.317 19.000 0.171 0.000 0.815 10 A HN 0.325 nan 8.150 nan 0.000 0.443 11 W N 0.098 121.359 121.300 -0.065 0.000 2.388 11 W HA 0.013 4.673 4.660 -0.000 0.000 0.294 11 W C 2.025 178.489 176.519 -0.092 0.000 1.212 11 W CA 0.836 58.128 57.345 -0.088 0.000 1.271 11 W CB -0.820 28.559 29.460 -0.134 0.000 1.126 11 W HN 0.225 nan 8.180 nan 0.000 0.535 12 L N -0.384 120.917 121.223 0.131 0.000 2.046 12 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 12 L C 2.019 178.907 176.870 0.029 0.000 1.077 12 L CA 1.512 56.381 54.840 0.048 0.000 0.747 12 L CB -0.884 41.188 42.059 0.022 0.000 0.896 12 L HN -0.129 nan 8.230 nan 0.000 0.432 13 D N 0.211 120.629 120.400 0.031 0.000 2.088 13 D HA -0.235 4.405 4.640 -0.000 0.000 0.191 13 D C 2.069 178.363 176.300 -0.011 0.000 0.992 13 D CA 1.261 55.267 54.000 0.010 0.000 0.831 13 D CB -0.049 40.758 40.800 0.012 0.000 0.973 13 D HN 0.198 nan 8.370 nan 0.000 0.447 14 E N -0.703 119.480 120.200 -0.029 0.000 2.273 14 E HA -0.130 4.220 4.350 -0.000 0.000 0.198 14 E C 1.156 177.713 176.600 -0.072 0.000 1.002 14 E CA 0.971 57.327 56.400 -0.075 0.000 0.828 14 E CB -0.223 29.385 29.700 -0.153 0.000 0.747 14 E HN 0.403 nan 8.360 nan 0.000 0.491 15 G N 0.178 108.953 108.800 -0.041 0.000 2.153 15 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.252 15 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.252 15 G C 0.905 175.776 174.900 -0.048 0.000 0.994 15 G CA 0.540 45.619 45.100 -0.035 0.000 0.698 15 G HN 0.187 nan 8.290 nan 0.000 0.521 16 R N -1.187 119.265 120.500 -0.081 0.000 2.092 16 R HA 0.110 4.450 4.340 -0.000 0.000 0.231 16 R C 1.154 177.495 176.300 0.068 0.000 1.119 16 R CA 1.441 57.482 56.100 -0.098 0.000 0.970 16 R CB -0.155 29.920 30.300 -0.374 0.000 0.864 16 R HN 0.637 nan 8.270 nan 0.000 0.440 17 L N -0.228 121.058 121.223 0.105 0.000 2.370 17 L HA 0.352 4.692 4.340 -0.000 0.000 0.266 17 L C -0.916 175.966 176.870 0.020 0.000 1.002 17 L CA -0.511 54.371 54.840 0.070 0.000 0.818 17 L CB 2.267 44.340 42.059 0.023 0.000 1.325 17 L HN 0.013 nan 8.230 nan 0.000 0.418 18 S N 4.565 120.275 115.700 0.017 0.000 2.538 18 S HA 0.802 5.272 4.470 -0.000 0.000 0.288 18 S C -0.889 173.730 174.600 0.031 0.000 1.108 18 S CA -0.626 57.583 58.200 0.015 0.000 0.971 18 S CB 1.123 64.330 63.200 0.012 0.000 1.041 18 S HN 0.602 nan 8.310 nan 0.000 0.483 19 I N 3.224 123.813 120.570 0.030 0.000 2.439 19 I HA 0.425 4.595 4.170 -0.000 0.000 0.283 19 I C -0.878 175.262 176.117 0.039 0.000 1.023 19 I CA -0.594 60.737 61.300 0.052 0.000 1.100 19 I CB 1.628 39.668 38.000 0.067 0.000 1.238 19 I HN 0.628 nan 8.210 nan 0.000 0.445 20 N N 7.540 126.262 118.700 0.037 0.000 2.346 20 N HA 0.454 5.194 4.740 -0.000 0.000 0.289 20 N C -2.717 172.809 175.510 0.026 0.000 1.027 20 N CA -1.332 51.733 53.050 0.025 0.000 0.864 20 N CB 2.818 41.314 38.487 0.015 0.000 1.370 20 N HN 0.173 nan 8.380 nan 0.000 0.481 21 P HA 0.121 nan 4.420 nan 0.000 0.272 21 P C -0.240 177.077 177.300 0.028 0.000 1.230 21 P CA -0.190 62.923 63.100 0.022 0.000 0.788 21 P CB 1.118 32.831 31.700 0.021 0.000 0.949 22 R N 2.474 122.989 120.500 0.025 0.000 2.267 22 R HA 0.302 4.642 4.340 -0.000 0.000 0.319 22 R C -2.004 174.315 176.300 0.031 0.000 1.067 22 R CA -1.557 54.560 56.100 0.029 0.000 0.936 22 R CB -0.369 29.944 30.300 0.023 0.000 1.006 22 R HN 0.380 nan 8.270 nan 0.000 0.452 23 P HA 0.115 nan 4.420 nan 0.000 0.271 23 P C -2.452 174.868 177.300 0.033 0.000 1.218 23 P CA -1.037 62.086 63.100 0.038 0.000 0.780 23 P CB 0.173 31.902 31.700 0.048 0.000 0.901 24 P HA -0.014 nan 4.420 nan 0.000 0.271 24 P C 0.858 178.174 177.300 0.027 0.000 1.244 24 P CA -0.197 62.918 63.100 0.026 0.000 0.793 24 P CB 0.639 32.353 31.700 0.023 0.000 0.984 25 V N 0.663 120.592 119.914 0.024 0.000 2.392 25 V HA -0.237 3.883 4.120 -0.000 0.000 0.249 25 V C 2.333 178.442 176.094 0.025 0.000 1.059 25 V CA 2.128 64.443 62.300 0.025 0.000 1.051 25 V CB -1.408 30.428 31.823 0.021 0.000 0.658 25 V HN 0.526 nan 8.190 nan 0.000 0.455 26 E N -0.003 120.211 120.200 0.023 0.000 2.267 26 E HA -0.153 4.197 4.350 -0.000 0.000 0.197 26 E C 2.050 178.665 176.600 0.026 0.000 0.998 26 E CA 0.766 57.179 56.400 0.022 0.000 0.830 26 E CB -0.152 29.560 29.700 0.020 0.000 0.751 26 E HN 0.404 nan 8.360 nan 0.000 0.491 27 R N -0.220 120.298 120.500 0.030 0.000 2.432 27 R HA 0.294 4.634 4.340 -0.000 0.000 0.260 27 R C -0.108 176.218 176.300 0.043 0.000 0.935 27 R CA 0.033 56.155 56.100 0.035 0.000 1.080 27 R CB 0.617 30.940 30.300 0.038 0.000 1.155 27 R HN 0.170 nan 8.270 nan 0.000 0.531 28 I N 2.398 122.993 120.570 0.041 0.000 2.439 28 I HA 0.215 4.385 4.170 -0.000 0.000 0.283 28 I C -1.039 175.101 176.117 0.040 0.000 1.023 28 I CA -0.899 60.430 61.300 0.049 0.000 1.100 28 I CB 1.547 39.577 38.000 0.049 0.000 1.238 28 I HN 0.069 nan 8.210 nan 0.000 0.445 29 N N 3.948 122.672 118.700 0.040 0.000 2.815 29 N HA 0.635 5.375 4.740 -0.000 0.000 0.253 29 N C -0.061 175.466 175.510 0.029 0.000 1.202 29 N CA -0.148 52.920 53.050 0.031 0.000 0.925 29 N CB 1.370 39.873 38.487 0.025 0.000 1.622 29 N HN 0.694 nan 8.380 nan 0.000 0.497 30 G N 0.980 109.794 108.800 0.023 0.000 2.675 30 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.312 30 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.312 30 G C 0.435 175.349 174.900 0.022 0.000 1.186 30 G CA 1.262 46.373 45.100 0.019 0.000 0.965 30 G HN 1.828 nan 8.290 nan 0.000 0.548 31 A N 0.317 123.151 122.820 0.023 0.000 2.610 31 A HA 0.712 5.032 4.320 -0.000 0.000 0.291 31 A C 0.546 178.157 177.584 0.045 0.000 1.116 31 A CA 1.497 53.552 52.037 0.030 0.000 0.963 31 A CB 0.099 19.107 19.000 0.013 0.000 1.220 31 A HN 2.050 nan 8.150 nan 0.000 0.530 32 T N -2.764 111.821 114.554 0.052 0.000 2.900 32 T HA 0.652 5.002 4.350 -0.000 0.000 0.303 32 T C -0.929 173.823 174.700 0.087 0.000 1.142 32 T CA -0.682 61.449 62.100 0.052 0.000 1.007 32 T CB 1.814 70.693 68.868 0.017 0.000 1.156 32 T HN 0.185 nan 8.240 nan 0.000 0.490 33 V N 1.792 121.771 119.914 0.108 0.000 2.417 33 V HA 0.412 4.532 4.120 -0.000 0.000 0.291 33 V C -0.561 175.576 176.094 0.073 0.000 1.024 33 V CA -0.872 61.497 62.300 0.115 0.000 0.861 33 V CB 1.618 33.559 31.823 0.197 0.000 0.985 33 V HN 0.915 nan 8.190 nan 0.000 0.436 34 D N 3.206 123.642 120.400 0.060 0.000 2.350 34 D HA 0.408 5.048 4.640 -0.000 0.000 0.249 34 D C -0.051 176.281 176.300 0.054 0.000 1.119 34 D CA 0.210 54.239 54.000 0.049 0.000 0.886 34 D CB 1.928 42.753 40.800 0.042 0.000 1.195 34 D HN 0.497 nan 8.370 nan 0.000 0.437 35 V N 0.216 120.161 119.914 0.051 0.000 2.715 35 V HA 0.700 4.820 4.120 -0.000 0.000 0.310 35 V C -0.045 176.081 176.094 0.053 0.000 1.054 35 V CA -0.987 61.344 62.300 0.052 0.000 0.928 35 V CB 2.082 33.933 31.823 0.046 0.000 1.007 35 V HN 0.349 nan 8.190 nan 0.000 0.437 36 R N 2.192 122.721 120.500 0.049 0.000 2.782 36 R HA 0.748 5.088 4.340 -0.000 0.000 0.258 36 R C -0.959 175.373 176.300 0.053 0.000 1.055 36 R CA -0.935 55.196 56.100 0.053 0.000 1.065 36 R CB 1.483 31.809 30.300 0.044 0.000 1.172 36 R HN 0.734 nan 8.270 nan 0.000 0.510 37 L N 0.568 121.833 121.223 0.070 0.000 2.350 37 L HA 0.444 4.784 4.340 -0.000 0.000 0.275 37 L C 0.240 177.118 176.870 0.013 0.000 1.099 37 L CA 0.451 55.333 54.840 0.071 0.000 0.808 37 L CB 1.306 43.458 42.059 0.155 0.000 1.149 37 L HN 0.728 nan 8.230 nan 0.000 0.442 38 G N 2.403 111.158 108.800 -0.075 0.000 2.543 38 G HA2 0.155 4.115 3.960 -0.000 0.000 0.267 38 G HA3 0.155 4.115 3.960 -0.000 0.000 0.267 38 G C -0.315 174.474 174.900 -0.184 0.000 1.406 38 G CA -0.400 44.633 45.100 -0.112 0.000 1.048 38 G HN 0.795 nan 8.290 nan 0.000 0.548 39 N N -0.831 117.765 118.700 -0.173 0.000 2.553 39 N HA 0.241 4.981 4.740 -0.000 0.000 0.298 39 N C -0.939 174.483 175.510 -0.146 0.000 1.596 39 N CA -0.067 52.925 53.050 -0.098 0.000 0.910 39 N CB 0.014 38.527 38.487 0.044 0.000 1.336 39 N HN 0.168 nan 8.380 nan 0.000 0.497 40 K N 1.106 121.253 120.400 -0.421 0.000 2.578 40 K HA 0.312 4.632 4.320 -0.000 0.000 0.250 40 K C -1.568 174.734 176.600 -0.497 0.000 0.955 40 K CA -0.436 55.692 56.287 -0.264 0.000 0.825 40 K CB 1.228 33.622 32.500 -0.177 0.000 1.151 40 K HN -0.004 nan 8.250 nan 0.000 0.432 41 F N 1.053 120.973 119.950 -0.050 0.000 2.579 41 F HA 0.615 5.142 4.527 -0.000 0.000 0.324 41 F C 0.370 176.158 175.800 -0.021 0.000 1.058 41 F CA -1.046 56.886 58.000 -0.113 0.000 0.944 41 F CB 1.430 40.252 39.000 -0.296 0.000 1.245 41 F HN 0.082 nan 8.300 nan 0.000 0.477 42 R N 0.076 120.673 120.500 0.161 0.000 2.771 42 R HA 0.689 5.029 4.340 -0.000 0.000 0.274 42 R C -0.983 175.399 176.300 0.136 0.000 0.987 42 R CA -0.812 55.342 56.100 0.090 0.000 0.908 42 R CB 2.261 32.514 30.300 -0.079 0.000 1.213 42 R HN 0.853 nan 8.270 nan 0.000 0.468 43 T N -1.823 112.797 114.554 0.109 0.000 2.888 43 T HA 0.700 5.050 4.350 -0.000 0.000 0.288 43 T C -0.533 174.149 174.700 -0.030 0.000 1.063 43 T CA -0.642 61.584 62.100 0.210 0.000 1.010 43 T CB 1.071 70.131 68.868 0.320 0.000 1.214 43 T HN 0.226 nan 8.240 nan 0.000 0.533 44 F N 0.461 120.488 119.950 0.130 0.000 2.443 44 F HA 0.602 5.129 4.527 -0.000 0.000 0.335 44 F C 0.986 176.834 175.800 0.081 0.000 1.104 44 F CA -1.051 57.003 58.000 0.090 0.000 1.013 44 F CB 1.717 40.770 39.000 0.088 0.000 1.136 44 F HN 0.343 nan 8.300 nan 0.000 0.470 45 R N 1.443 122.047 120.500 0.174 0.000 2.312 45 R HA 0.293 4.633 4.340 -0.000 0.000 0.310 45 R C 0.984 177.295 176.300 0.019 0.000 1.064 45 R CA -0.370 55.797 56.100 0.113 0.000 0.983 45 R CB 1.152 31.476 30.300 0.040 0.000 1.139 45 R HN 0.980 nan 8.270 nan 0.000 0.536 46 G N 1.861 110.724 108.800 0.105 0.000 2.534 46 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.217 46 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.217 46 G C 1.206 176.118 174.900 0.020 0.000 1.128 46 G CA 0.173 45.315 45.100 0.070 0.000 0.784 46 G HN 0.716 nan 8.290 nan 0.000 0.542 47 H N 0.798 119.904 119.070 0.060 0.000 2.521 47 H HA -0.077 4.479 4.556 -0.000 0.000 0.286 47 H C 1.985 177.336 175.328 0.038 0.000 1.034 47 H CA 1.581 57.656 56.048 0.045 0.000 1.278 47 H CB -0.871 28.912 29.762 0.036 0.000 1.386 47 H HN 0.384 nan 8.280 nan 0.000 0.567 48 T N -2.115 112.223 114.554 -0.359 0.000 3.067 48 T HA 0.490 4.840 4.350 -0.000 0.000 0.261 48 T C 0.936 175.584 174.700 -0.086 0.000 1.110 48 T CA 0.228 62.200 62.100 -0.214 0.000 1.113 48 T CB 0.102 68.798 68.868 -0.288 0.000 0.917 48 T HN 0.571 nan 8.240 nan 0.000 0.499 49 A N -0.350 122.434 122.820 -0.059 0.000 2.556 49 A HA 0.901 5.221 4.320 -0.000 0.000 0.294 49 A C 1.022 178.620 177.584 0.022 0.000 1.091 49 A CA -0.371 51.643 52.037 -0.038 0.000 0.704 49 A CB 0.982 19.935 19.000 -0.079 0.000 1.300 49 A HN 0.266 nan 8.150 nan 0.000 0.406 50 A N 0.257 123.109 122.820 0.052 0.000 1.984 50 A HA 0.599 4.919 4.320 -0.000 0.000 0.214 50 A C 0.389 178.142 177.584 0.282 0.000 1.173 50 A CA 1.565 53.703 52.037 0.168 0.000 0.673 50 A CB -0.330 18.823 19.000 0.255 0.000 0.830 50 A HN 1.896 nan 8.150 nan 0.000 0.453 51 F N -3.729 116.234 119.950 0.023 0.000 2.807 51 F HA 0.683 5.210 4.527 -0.000 0.000 0.316 51 F C -1.615 174.201 175.800 0.027 0.000 1.162 51 F CA -1.591 56.422 58.000 0.023 0.000 0.910 51 F CB 0.723 39.734 39.000 0.017 0.000 1.314 51 F HN -0.152 nan 8.300 nan 0.000 0.454 52 I N 1.844 122.469 120.570 0.092 0.000 2.433 52 I HA 0.280 4.450 4.170 -0.000 0.000 0.292 52 I C -1.225 175.008 176.117 0.193 0.000 1.001 52 I CA -0.624 60.668 61.300 -0.013 0.000 1.119 52 I CB 1.646 39.671 38.000 0.041 0.000 1.289 52 I HN 0.534 nan 8.210 nan 0.000 0.438 53 D N 7.470 127.940 120.400 0.117 0.000 2.347 53 D HA 0.359 4.999 4.640 -0.000 0.000 0.235 53 D C -0.188 176.177 176.300 0.108 0.000 1.149 53 D CA -0.070 54.058 54.000 0.213 0.000 0.850 53 D CB 0.746 41.687 40.800 0.235 0.000 1.061 53 D HN 0.306 nan 8.370 nan 0.000 0.487 66 D N -1.104 119.282 120.400 -0.022 0.000 3.617 66 D HA 0.126 4.766 4.640 -0.000 0.000 0.264 66 D C 0.675 176.949 176.300 -0.043 0.000 1.579 66 D CA -0.032 53.948 54.000 -0.034 0.000 0.817 66 D CB 0.448 41.229 40.800 -0.032 0.000 1.516 66 D HN -0.077 nan 8.370 nan 0.000 0.619 67 R N 0.533 121.005 120.500 -0.047 0.000 2.313 67 R HA 0.039 4.379 4.340 -0.000 0.000 0.199 67 R C 1.558 177.816 176.300 -0.069 0.000 0.958 67 R CA 0.791 56.858 56.100 -0.055 0.000 1.047 67 R CB 0.375 30.639 30.300 -0.060 0.000 0.955 67 R HN 0.196 nan 8.270 nan 0.000 0.481 68 V N -2.521 117.361 119.914 -0.052 0.000 3.471 68 V HA 0.252 4.372 4.120 -0.000 0.000 0.258 68 V C 0.888 176.942 176.094 -0.067 0.000 1.192 68 V CA 0.058 62.342 62.300 -0.027 0.000 1.116 68 V CB 0.192 32.057 31.823 0.070 0.000 0.792 68 V HN -0.025 nan 8.190 nan 0.000 0.459 69 M N 2.830 122.343 119.600 -0.145 0.000 2.249 69 M HA 0.395 4.875 4.480 -0.000 0.000 0.351 69 M C 0.688 176.904 176.300 -0.139 0.000 1.180 69 M CA 0.427 55.568 55.300 -0.264 0.000 1.127 69 M CB 1.409 33.835 32.600 -0.290 0.000 1.546 69 M HN 0.615 nan 8.290 nan 0.000 0.461 70 S N 1.661 117.289 115.700 -0.120 0.000 2.580 70 S HA 0.096 4.566 4.470 -0.000 0.000 0.266 70 S C -0.188 174.397 174.600 -0.025 0.000 1.354 70 S CA -0.638 57.545 58.200 -0.028 0.000 1.008 70 S CB 0.373 63.590 63.200 0.029 0.000 0.898 70 S HN 0.585 nan 8.310 nan 0.000 0.555 71 D N 1.268 121.673 120.400 0.007 0.000 2.472 71 D HA 0.117 4.757 4.640 -0.000 0.000 0.237 71 D C 0.387 176.709 176.300 0.037 0.000 1.141 71 D CA 0.287 54.297 54.000 0.017 0.000 0.875 71 D CB 0.129 40.946 40.800 0.028 0.000 1.192 71 D HN 0.752 nan 8.370 nan 0.000 0.450 72 E N 0.806 121.025 120.200 0.032 0.000 2.568 72 E HA 0.002 4.352 4.350 -0.000 0.000 0.262 72 E C -0.503 176.158 176.600 0.102 0.000 0.961 72 E CA 0.498 56.932 56.400 0.056 0.000 0.945 72 E CB 0.280 29.999 29.700 0.031 0.000 0.924 72 E HN 0.298 nan 8.360 nan 0.000 0.467 73 I N 4.580 125.254 120.570 0.174 0.000 2.362 73 I HA 0.254 4.424 4.170 -0.000 0.000 0.289 73 I C -0.966 175.316 176.117 0.275 0.000 0.994 73 I CA -0.923 60.516 61.300 0.230 0.000 1.158 73 I CB 1.626 39.822 38.000 0.327 0.000 1.315 73 I HN 0.205 nan 8.210 nan 0.000 0.451 74 V N 7.236 127.269 119.914 0.199 0.000 2.448 74 V HA 0.426 4.546 4.120 -0.000 0.000 0.295 74 V C 0.040 176.241 176.094 0.179 0.000 1.025 74 V CA -0.638 61.772 62.300 0.183 0.000 0.859 74 V CB 1.788 33.673 31.823 0.103 0.000 0.988 74 V HN 0.484 nan 8.190 nan 0.000 0.431 75 L N 3.978 125.330 121.223 0.215 0.000 2.350 75 L HA 0.458 4.798 4.340 -0.000 0.000 0.275 75 L C 0.347 177.281 176.870 0.106 0.000 1.099 75 L CA -0.571 54.364 54.840 0.158 0.000 0.808 75 L CB 0.687 42.853 42.059 0.179 0.000 1.149 75 L HN 0.583 nan 8.230 nan 0.000 0.442 76 D N 1.987 122.434 120.400 0.077 0.000 2.361 76 D HA 0.043 4.683 4.640 -0.000 0.000 0.239 76 D C -0.008 176.325 176.300 0.055 0.000 1.200 76 D CA -0.106 53.928 54.000 0.058 0.000 0.915 76 D CB 0.693 41.521 40.800 0.047 0.000 1.170 76 D HN 0.474 nan 8.370 nan 0.000 0.444 77 E N -0.357 119.870 120.200 0.045 0.000 2.384 77 E HA 0.269 4.619 4.350 -0.000 0.000 0.266 77 E C 1.010 177.631 176.600 0.035 0.000 1.012 77 E CA 0.102 56.527 56.400 0.040 0.000 0.901 77 E CB 0.543 30.263 29.700 0.033 0.000 0.967 77 E HN 0.702 nan 8.360 nan 0.000 0.435 78 G N 2.781 111.601 108.800 0.033 0.000 2.189 78 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.267 78 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.267 78 G C 0.148 175.062 174.900 0.023 0.000 0.975 78 G CA 0.293 45.408 45.100 0.026 0.000 0.644 78 G HN 0.564 nan 8.290 nan 0.000 0.537 79 E N 0.381 120.596 120.200 0.026 0.000 2.313 79 E HA 0.599 4.949 4.350 -0.000 0.000 0.272 79 E C 0.395 176.972 176.600 -0.039 0.000 1.038 79 E CA 0.186 56.592 56.400 0.010 0.000 0.863 79 E CB 1.333 31.050 29.700 0.029 0.000 1.060 79 E HN 0.571 nan 8.360 nan 0.000 0.402 80 A N 2.899 125.632 122.820 -0.146 0.000 2.340 80 A HA 0.438 4.758 4.320 -0.000 0.000 0.331 80 A C -1.106 176.204 177.584 -0.457 0.000 1.140 80 A CA -0.575 51.263 52.037 -0.333 0.000 0.801 80 A CB 0.552 19.217 19.000 -0.557 0.000 1.234 80 A HN 0.612 nan 8.150 nan 0.000 0.469 81 F N 1.768 121.370 119.950 -0.580 0.000 2.420 81 F HA 0.527 5.054 4.527 -0.000 0.000 0.352 81 F C -0.898 174.546 175.800 -0.593 0.000 1.108 81 F CA -0.032 57.601 58.000 -0.613 0.000 1.162 81 F CB 0.500 38.888 39.000 -1.020 0.000 1.118 81 F HN 0.517 nan 8.300 nan 0.000 0.510 82 Y N 7.265 127.267 120.300 -0.497 0.000 2.454 82 Y HA 0.353 4.903 4.550 -0.000 0.000 0.345 82 Y C -0.412 175.271 175.900 -0.362 0.000 0.970 82 Y CA -0.743 57.136 58.100 -0.367 0.000 1.204 82 Y CB 0.912 39.170 38.460 -0.337 0.000 1.122 82 Y HN 0.459 nan 8.280 nan 0.000 0.514 83 L N 5.627 126.826 121.223 -0.039 0.000 2.268 83 L HA 0.320 4.660 4.340 -0.000 0.000 0.289 83 L C -0.300 176.494 176.870 -0.126 0.000 1.064 83 L CA -0.144 54.743 54.840 0.077 0.000 0.824 83 L CB -0.258 41.896 42.059 0.158 0.000 1.202 83 L HN 0.551 nan 8.230 nan 0.000 0.433 84 H N 5.048 124.134 119.070 0.028 0.000 2.551 84 H HA 0.282 4.838 4.556 -0.000 0.000 0.358 84 H C -2.197 173.091 175.328 -0.066 0.000 1.151 84 H CA -1.718 54.319 56.048 -0.017 0.000 1.374 84 H CB 0.843 30.592 29.762 -0.021 0.000 1.473 84 H HN 0.430 nan 8.280 nan 0.000 0.574 85 P HA -0.031 nan 4.420 nan 0.000 0.261 85 P C 0.779 178.022 177.300 -0.095 0.000 1.183 85 P CA 1.334 64.388 63.100 -0.077 0.000 0.761 85 P CB 0.293 31.976 31.700 -0.028 0.000 0.785 86 G N 1.487 110.122 108.800 -0.276 0.000 2.176 86 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.232 86 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.232 86 G C -0.083 174.772 174.900 -0.075 0.000 0.986 86 G CA -0.413 44.591 45.100 -0.160 0.000 0.643 86 G HN 0.503 nan 8.290 nan 0.000 0.522 87 E N -0.312 119.808 120.200 -0.134 0.000 2.183 87 E HA 0.621 4.971 4.350 -0.000 0.000 0.271 87 E C -0.578 176.092 176.600 0.117 0.000 0.919 87 E CA -0.863 55.575 56.400 0.063 0.000 0.781 87 E CB 2.402 32.191 29.700 0.147 0.000 1.140 87 E HN 0.256 nan 8.360 nan 0.000 0.402 88 L N 1.959 123.327 121.223 0.242 0.000 2.295 88 L HA 0.633 4.973 4.340 -0.000 0.000 0.285 88 L C -0.971 176.133 176.870 0.389 0.000 1.035 88 L CA -0.255 54.762 54.840 0.296 0.000 0.806 88 L CB 1.266 43.389 42.059 0.107 0.000 1.214 88 L HN 0.605 nan 8.230 nan 0.000 0.426 89 A N 5.435 128.506 122.820 0.418 0.000 2.475 89 A HA 0.756 5.076 4.320 -0.000 0.000 0.301 89 A C -1.448 176.301 177.584 0.275 0.000 1.059 89 A CA -0.672 51.618 52.037 0.422 0.000 0.710 89 A CB 1.154 20.384 19.000 0.383 0.000 1.288 89 A HN 0.669 nan 8.150 nan 0.000 0.408 90 L N 1.110 122.445 121.223 0.187 0.000 2.325 90 L HA 0.800 5.140 4.340 -0.000 0.000 0.279 90 L C 0.531 177.320 176.870 -0.134 0.000 1.054 90 L CA -0.242 54.601 54.840 0.005 0.000 0.804 90 L CB 1.564 43.633 42.059 0.017 0.000 1.200 90 L HN 0.944 nan 8.230 nan 0.000 0.436 91 A N 2.352 124.973 122.820 -0.331 0.000 2.533 91 A HA 0.869 5.189 4.320 -0.000 0.000 0.293 91 A C -1.607 175.722 177.584 -0.425 0.000 1.228 91 A CA -0.517 51.215 52.037 -0.508 0.000 0.689 91 A CB 1.968 20.597 19.000 -0.619 0.000 1.303 91 A HN 0.393 nan 8.150 nan 0.000 0.444 92 V N -0.113 119.548 119.914 -0.422 0.000 3.078 92 V HA 0.726 4.846 4.120 -0.000 0.000 0.311 92 V C 0.012 175.992 176.094 -0.190 0.000 1.138 92 V CA 0.183 62.331 62.300 -0.253 0.000 1.007 92 V CB 2.503 34.206 31.823 -0.199 0.000 1.045 92 V HN 1.503 nan 8.190 nan 0.000 0.432 93 T N 2.393 116.885 114.554 -0.103 0.000 2.897 93 T HA 0.297 4.647 4.350 -0.000 0.000 0.294 93 T C 0.913 175.591 174.700 -0.036 0.000 1.004 93 T CA -0.058 62.014 62.100 -0.047 0.000 1.106 93 T CB 1.260 70.122 68.868 -0.010 0.000 0.949 93 T HN 0.637 nan 8.240 nan 0.000 0.520 94 L N 1.124 122.336 121.223 -0.018 0.000 2.017 94 L HA 0.103 4.443 4.340 -0.000 0.000 0.208 94 L C 0.852 177.728 176.870 0.009 0.000 1.073 94 L CA 1.686 56.522 54.840 -0.007 0.000 0.745 94 L CB -0.824 41.239 42.059 0.007 0.000 0.894 94 L HN 0.770 nan 8.230 nan 0.000 0.432 95 E N -0.179 120.036 120.200 0.024 0.000 2.373 95 E HA 0.202 4.552 4.350 -0.000 0.000 0.267 95 E C -0.171 176.461 176.600 0.052 0.000 1.032 95 E CA 0.102 56.525 56.400 0.039 0.000 0.889 95 E CB 0.830 30.561 29.700 0.051 0.000 0.984 95 E HN 0.144 nan 8.360 nan 0.000 0.425 96 S N 1.680 117.412 115.700 0.052 0.000 2.508 96 S HA 0.470 4.940 4.470 -0.000 0.000 0.284 96 S C -0.819 173.837 174.600 0.093 0.000 1.192 96 S CA -0.766 57.475 58.200 0.070 0.000 1.070 96 S CB 0.497 63.713 63.200 0.027 0.000 1.004 96 S HN 0.271 nan 8.310 nan 0.000 0.493 97 V N 4.338 124.345 119.914 0.156 0.000 2.487 97 V HA 0.510 4.630 4.120 -0.000 0.000 0.298 97 V C -0.259 175.950 176.094 0.191 0.000 1.028 97 V CA -0.713 61.700 62.300 0.188 0.000 0.860 97 V CB 1.923 33.893 31.823 0.245 0.000 0.991 97 V HN 0.904 nan 8.190 nan 0.000 0.427 98 T N 6.309 120.936 114.554 0.121 0.000 2.809 98 T HA 0.625 4.975 4.350 -0.000 0.000 0.284 98 T C -0.489 174.277 174.700 0.109 0.000 0.992 98 T CA -0.305 61.847 62.100 0.087 0.000 0.957 98 T CB 0.867 69.749 68.868 0.023 0.000 0.942 98 T HN 0.345 nan 8.240 nan 0.000 0.439 99 L N 5.700 127.010 121.223 0.145 0.000 2.325 99 L HA 0.540 4.880 4.340 -0.000 0.000 0.278 99 L C -1.923 175.019 176.870 0.120 0.000 1.023 99 L CA -2.410 52.516 54.840 0.144 0.000 0.811 99 L CB 2.095 44.253 42.059 0.165 0.000 1.249 99 L HN 0.349 nan 8.230 nan 0.000 0.431 100 P HA 0.112 nan 4.420 nan 0.000 0.279 100 P C 0.023 177.389 177.300 0.110 0.000 1.282 100 P CA -0.419 62.745 63.100 0.106 0.000 0.788 100 P CB 0.919 32.692 31.700 0.122 0.000 1.139 101 A N 0.442 123.312 122.820 0.084 0.000 2.121 101 A HA -0.109 4.211 4.320 -0.000 0.000 0.218 101 A C 1.031 178.668 177.584 0.088 0.000 1.154 101 A CA 1.522 53.605 52.037 0.077 0.000 0.679 101 A CB -1.080 17.952 19.000 0.053 0.000 0.795 101 A HN 0.642 nan 8.150 nan 0.000 0.458 102 D N -1.733 118.738 120.400 0.118 0.000 2.538 102 D HA 0.363 5.003 4.640 -0.000 0.000 0.231 102 D C -0.369 176.045 176.300 0.190 0.000 1.229 102 D CA -0.223 53.862 54.000 0.141 0.000 0.828 102 D CB -0.042 40.844 40.800 0.143 0.000 1.035 102 D HN 0.180 nan 8.370 nan 0.000 0.495 103 L N 0.483 121.806 121.223 0.166 0.000 2.408 103 L HA 0.546 4.886 4.340 -0.000 0.000 0.268 103 L C -1.370 175.535 176.870 0.058 0.000 0.986 103 L CA -1.142 53.776 54.840 0.130 0.000 0.820 103 L CB 2.343 44.501 42.059 0.164 0.000 1.303 103 L HN -0.096 nan 8.230 nan 0.000 0.411 104 V N 3.861 123.774 119.914 -0.002 0.000 2.628 104 V HA 0.947 5.067 4.120 -0.000 0.000 0.306 104 V C 0.062 175.966 176.094 -0.316 0.000 1.045 104 V CA 0.077 62.260 62.300 -0.195 0.000 0.905 104 V CB 1.751 33.423 31.823 -0.252 0.000 0.997 104 V HN 0.851 nan 8.190 nan 0.000 0.436 105 G N 4.203 112.668 108.800 -0.559 0.000 2.489 105 G HA2 0.677 4.637 3.960 -0.000 0.000 0.327 105 G HA3 0.677 4.637 3.960 -0.000 0.000 0.327 105 G C -2.038 172.206 174.900 -1.092 0.000 1.189 105 G CA -0.672 44.023 45.100 -0.676 0.000 0.962 105 G HN 0.735 nan 8.290 nan 0.000 0.486 106 W N 0.515 121.534 121.300 -0.469 0.000 2.884 106 W HA 0.442 5.102 4.660 -0.000 0.000 0.336 106 W C -0.757 175.547 176.519 -0.358 0.000 1.038 106 W CA -0.774 56.294 57.345 -0.461 0.000 1.247 106 W CB 2.079 31.317 29.460 -0.370 0.000 1.351 106 W HN 0.457 nan 8.180 nan 0.000 0.446 107 L N 5.091 126.255 121.223 -0.099 0.000 2.276 107 L HA 0.589 4.929 4.340 -0.000 0.000 0.286 107 L C -0.592 176.363 176.870 0.143 0.000 1.061 107 L CA 0.583 55.401 54.840 -0.037 0.000 0.807 107 L CB 0.273 42.275 42.059 -0.096 0.000 1.177 107 L HN 0.291 nan 8.230 nan 0.000 0.429 108 D N 2.916 123.399 120.400 0.138 0.000 2.523 108 D HA 0.569 5.209 4.640 -0.000 0.000 0.236 108 D C -0.140 176.252 176.300 0.153 0.000 1.094 108 D CA -0.184 53.935 54.000 0.199 0.000 0.942 108 D CB 1.896 42.786 40.800 0.150 0.000 1.447 108 D HN 0.709 nan 8.370 nan 0.000 0.479 109 G N -0.231 108.652 108.800 0.138 0.000 2.509 109 G HA2 0.550 4.510 3.960 -0.000 0.000 0.269 109 G HA3 0.550 4.510 3.960 -0.000 0.000 0.269 109 G C -0.459 174.477 174.900 0.060 0.000 1.416 109 G CA -0.476 44.683 45.100 0.098 0.000 1.052 109 G HN 0.272 nan 8.290 nan 0.000 0.542 110 R N -0.779 119.744 120.500 0.040 0.000 2.534 110 R HA 0.383 4.723 4.340 -0.000 0.000 0.301 110 R C 0.923 177.229 176.300 0.010 0.000 0.961 110 R CA -0.456 55.658 56.100 0.023 0.000 0.871 110 R CB 1.924 32.236 30.300 0.020 0.000 1.170 110 R HN 0.506 nan 8.270 nan 0.000 0.446 111 S N 1.032 116.736 115.700 0.006 0.000 2.387 111 S HA -0.180 4.290 4.470 -0.000 0.000 0.230 111 S C 1.518 176.115 174.600 -0.005 0.000 1.035 111 S CA 2.041 60.241 58.200 -0.001 0.000 1.014 111 S CB 0.022 63.222 63.200 -0.001 0.000 0.836 111 S HN 0.653 nan 8.310 nan 0.000 0.466 112 S N 0.843 116.541 115.700 -0.004 0.000 2.400 112 S HA 0.013 4.483 4.470 -0.000 0.000 0.232 112 S C 1.613 176.203 174.600 -0.016 0.000 1.025 112 S CA 1.276 59.471 58.200 -0.008 0.000 0.993 112 S CB -0.283 62.914 63.200 -0.005 0.000 0.808 112 S HN 0.493 nan 8.310 nan 0.000 0.478 113 L N 0.154 121.367 121.223 -0.018 0.000 2.298 113 L HA 0.189 4.529 4.340 -0.000 0.000 0.209 113 L C 2.641 179.493 176.870 -0.031 0.000 1.084 113 L CA 0.699 55.519 54.840 -0.033 0.000 0.816 113 L CB -0.587 41.449 42.059 -0.039 0.000 0.967 113 L HN 0.256 nan 8.230 nan 0.000 0.460 114 A N 0.582 123.391 122.820 -0.019 0.000 1.972 114 A HA -0.165 4.155 4.320 -0.000 0.000 0.219 114 A C 2.254 179.829 177.584 -0.016 0.000 1.169 114 A CA 1.266 53.293 52.037 -0.017 0.000 0.635 114 A CB -0.420 18.572 19.000 -0.014 0.000 0.810 114 A HN 0.326 nan 8.150 nan 0.000 0.446 115 R N -0.889 119.602 120.500 -0.016 0.000 2.323 115 R HA 0.214 4.554 4.340 -0.000 0.000 0.198 115 R C 0.799 177.088 176.300 -0.018 0.000 0.988 115 R CA 0.420 56.511 56.100 -0.015 0.000 1.041 115 R CB -0.129 30.164 30.300 -0.012 0.000 0.926 115 R HN 0.484 nan 8.270 nan 0.000 0.476 116 L N -1.711 119.498 121.223 -0.025 0.000 2.731 116 L HA 0.307 4.647 4.340 -0.000 0.000 0.240 116 L C 1.017 177.865 176.870 -0.035 0.000 1.120 116 L CA 0.229 55.050 54.840 -0.031 0.000 0.913 116 L CB 0.981 43.016 42.059 -0.040 0.000 1.213 116 L HN 0.357 nan 8.230 nan 0.000 0.515 117 G N 0.789 109.572 108.800 -0.029 0.000 2.184 117 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.206 117 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.206 117 G C -0.220 174.667 174.900 -0.023 0.000 0.995 117 G CA -0.394 44.694 45.100 -0.020 0.000 0.651 117 G HN 0.074 nan 8.290 nan 0.000 0.511 118 L N 2.311 123.507 121.223 -0.045 0.000 2.369 118 L HA 0.715 5.055 4.340 -0.000 0.000 0.279 118 L C 0.728 177.594 176.870 -0.007 0.000 1.108 118 L CA -0.021 54.783 54.840 -0.061 0.000 0.852 118 L CB 0.307 42.285 42.059 -0.135 0.000 1.169 118 L HN 0.248 nan 8.230 nan 0.000 0.452 119 M N 5.602 125.238 119.600 0.059 0.000 2.188 119 M HA 0.229 4.709 4.480 -0.000 0.000 0.357 119 M C 0.967 177.381 176.300 0.190 0.000 1.204 119 M CA -0.513 54.824 55.300 0.062 0.000 1.095 119 M CB 1.482 34.120 32.600 0.062 0.000 1.604 119 M HN 0.551 nan 8.290 nan 0.000 0.464 120 V N -0.404 119.618 119.914 0.179 0.000 3.647 120 V HA 0.216 4.336 4.120 -0.000 0.000 0.279 120 V C -0.105 176.155 176.094 0.276 0.000 1.314 120 V CA 0.645 63.185 62.300 0.400 0.000 1.125 120 V CB -1.404 30.636 31.823 0.362 0.000 0.907 120 V HN 1.048 nan 8.190 nan 0.000 0.434 121 H N -3.423 115.723 119.070 0.128 0.000 2.960 121 H HA 0.744 5.300 4.556 -0.000 0.000 0.323 121 H C -1.175 174.174 175.328 0.035 0.000 1.326 121 H CA -0.655 55.428 56.048 0.058 0.000 1.124 121 H CB 1.813 31.600 29.762 0.042 0.000 1.853 121 H HN -0.218 nan 8.280 nan 0.000 0.536 122 V N 1.913 121.918 119.914 0.153 0.000 2.771 122 V HA 0.212 4.332 4.120 -0.000 0.000 0.355 122 V C 0.533 176.684 176.094 0.094 0.000 1.289 122 V CA 0.759 63.081 62.300 0.036 0.000 1.231 122 V CB -0.428 31.395 31.823 0.001 0.000 1.396 122 V HN 1.323 nan 8.190 nan 0.000 0.628 123 T N -2.894 111.818 114.554 0.263 0.000 6.514 123 T HA -0.164 4.186 4.350 -0.000 0.000 0.281 123 T C 0.467 175.255 174.700 0.147 0.000 2.169 123 T CA 0.567 62.765 62.100 0.163 0.000 3.671 123 T CB -1.459 67.440 68.868 0.052 0.000 0.990 123 T HN 1.569 nan 8.240 nan 0.000 0.826 124 A N 2.170 125.070 122.820 0.134 0.000 2.269 124 A HA 0.757 5.077 4.320 -0.000 0.000 0.302 124 A C 0.498 178.086 177.584 0.006 0.000 1.266 124 A CA 0.268 52.351 52.037 0.076 0.000 0.894 124 A CB -0.255 18.755 19.000 0.017 0.000 1.147 124 A HN 1.375 nan 8.150 nan 0.000 0.537 125 H N 0.477 119.389 119.070 -0.263 0.000 3.474 125 H HA 0.347 4.903 4.556 -0.000 0.000 0.259 125 H C 0.195 175.363 175.328 -0.267 0.000 1.164 125 H CA -0.478 55.326 56.048 -0.407 0.000 1.078 125 H CB -0.030 29.184 29.762 -0.914 0.000 1.957 125 H HN 0.538 nan 8.280 nan 0.000 0.765 126 R N 1.843 122.021 120.500 -0.537 0.000 2.297 126 R HA 0.313 4.652 4.340 -0.000 0.000 0.308 126 R C -0.941 174.891 176.300 -0.779 0.000 1.029 126 R CA -0.748 54.813 56.100 -0.897 0.000 0.929 126 R CB 0.614 30.462 30.300 -0.753 0.000 1.046 126 R HN 0.215 nan 8.270 nan 0.000 0.461 127 I N 4.307 124.363 120.570 -0.856 0.000 2.354 127 I HA 0.224 4.394 4.170 -0.000 0.000 0.286 127 I C 0.028 175.815 176.117 -0.551 0.000 1.007 127 I CA -0.776 60.089 61.300 -0.725 0.000 1.167 127 I CB 1.108 38.751 38.000 -0.596 0.000 1.320 127 I HN 0.546 nan 8.210 nan 0.000 0.458 128 D N 8.160 128.296 120.400 -0.440 0.000 2.339 128 D HA 0.216 4.856 4.640 -0.000 0.000 0.245 128 D C -2.177 174.104 176.300 -0.033 0.000 1.115 128 D CA -0.892 52.973 54.000 -0.225 0.000 0.917 128 D CB 1.031 41.750 40.800 -0.136 0.000 1.192 128 D HN 0.239 nan 8.370 nan 0.000 0.428 129 P HA 0.022 nan 4.420 nan 0.000 0.264 129 P C 0.766 178.155 177.300 0.147 0.000 1.193 129 P CA 0.353 63.499 63.100 0.077 0.000 0.763 129 P CB 0.571 32.310 31.700 0.065 0.000 0.810 130 G N 1.950 110.841 108.800 0.151 0.000 2.199 130 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.254 130 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.254 130 G C -0.005 175.013 174.900 0.197 0.000 0.982 130 G CA -0.266 44.927 45.100 0.154 0.000 0.632 130 G HN 0.636 nan 8.290 nan 0.000 0.529 131 W N 1.638 122.959 121.300 0.035 0.000 2.193 131 W HA 0.577 5.237 4.660 -0.000 0.000 0.338 131 W C -0.048 176.476 176.519 0.009 0.000 1.310 131 W CA 0.765 58.103 57.345 -0.013 0.000 1.243 131 W CB 1.169 30.524 29.460 -0.174 0.000 1.165 131 W HN 0.454 nan 8.180 nan 0.000 0.566 132 S N 4.110 119.327 115.700 -0.804 0.000 2.619 132 S HA 0.764 5.234 4.470 -0.000 0.000 0.280 132 S C -0.490 173.565 174.600 -0.908 0.000 1.150 132 S CA 0.363 58.208 58.200 -0.592 0.000 0.978 132 S CB 0.960 63.987 63.200 -0.288 0.000 1.041 132 S HN 1.222 nan 8.310 nan 0.000 0.485 133 G N 2.111 110.648 108.800 -0.439 0.000 2.347 133 G HA2 0.158 4.118 3.960 -0.000 0.000 0.321 133 G HA3 0.158 4.118 3.960 -0.000 0.000 0.321 133 G C -0.613 174.413 174.900 0.211 0.000 1.412 133 G CA -0.461 44.520 45.100 -0.198 0.000 0.990 133 G HN 1.004 nan 8.290 nan 0.000 0.637 134 C N -0.017 119.374 119.300 0.152 0.000 2.679 134 C HA 0.457 4.917 4.460 -0.000 0.000 0.417 134 C C 1.236 176.395 174.990 0.281 0.000 1.302 134 C CA 0.064 59.183 59.018 0.168 0.000 1.973 134 C CB -0.858 26.920 27.740 0.063 0.000 2.715 134 C HN 0.519 nan 8.230 nan 0.000 0.628 135 I N 2.444 123.093 120.570 0.132 0.000 2.353 135 I HA 0.282 4.452 4.170 -0.000 0.000 0.293 135 I C -0.022 176.053 176.117 -0.071 0.000 0.992 135 I CA -0.212 61.079 61.300 -0.014 0.000 1.268 135 I CB 0.917 38.841 38.000 -0.127 0.000 1.387 135 I HN 0.314 nan 8.210 nan 0.000 0.478 136 V N 7.320 127.172 119.914 -0.103 0.000 2.498 136 V HA 0.291 4.411 4.120 -0.000 0.000 0.279 136 V C 0.183 176.168 176.094 -0.182 0.000 1.048 136 V CA -0.349 61.873 62.300 -0.130 0.000 0.967 136 V CB 1.181 32.955 31.823 -0.081 0.000 0.988 136 V HN 0.438 nan 8.190 nan 0.000 0.473 137 L N 4.473 125.534 121.223 -0.271 0.000 2.329 137 L HA 0.596 4.936 4.340 -0.000 0.000 0.279 137 L C -0.894 175.758 176.870 -0.364 0.000 1.014 137 L CA -0.750 53.870 54.840 -0.367 0.000 0.814 137 L CB 1.828 43.472 42.059 -0.692 0.000 1.257 137 L HN 0.542 nan 8.230 nan 0.000 0.424 138 D N 3.429 123.724 120.400 -0.176 0.000 2.472 138 D HA 0.329 4.969 4.640 -0.000 0.000 0.234 138 D C -0.500 175.868 176.300 0.112 0.000 1.088 138 D CA 0.023 54.010 54.000 -0.022 0.000 0.882 138 D CB 0.629 41.468 40.800 0.064 0.000 1.037 138 D HN 0.162 nan 8.370 nan 0.000 0.520 139 F N 1.571 121.596 119.950 0.125 0.000 2.412 139 F HA 0.273 4.800 4.527 -0.000 0.000 0.348 139 F C 0.081 176.000 175.800 0.198 0.000 1.102 139 F CA -0.807 57.270 58.000 0.128 0.000 1.196 139 F CB 0.912 39.973 39.000 0.102 0.000 1.144 139 F HN 0.211 nan 8.300 nan 0.000 0.541 140 Y N 3.775 124.215 120.300 0.233 0.000 2.386 140 Y HA 0.281 4.831 4.550 -0.000 0.000 0.334 140 Y C -0.892 175.045 175.900 0.061 0.000 1.002 140 Y CA -1.233 56.940 58.100 0.122 0.000 1.068 140 Y CB 1.146 39.645 38.460 0.065 0.000 1.203 140 Y HN 0.486 nan 8.280 nan 0.000 0.443 141 N N 2.835 121.254 118.700 -0.468 0.000 2.462 141 N HA 0.099 4.839 4.740 -0.000 0.000 0.242 141 N C 0.060 175.286 175.510 -0.474 0.000 1.010 141 N CA 0.271 53.122 53.050 -0.331 0.000 0.939 141 N CB 1.129 39.485 38.487 -0.219 0.000 1.127 141 N HN 0.669 nan 8.380 nan 0.000 0.509 142 S N 0.998 116.607 115.700 -0.153 0.000 2.575 142 S HA 0.230 4.700 4.470 -0.000 0.000 0.215 142 S C 1.022 175.615 174.600 -0.012 0.000 0.966 142 S CA -0.288 57.920 58.200 0.013 0.000 0.911 142 S CB -0.049 63.266 63.200 0.193 0.000 0.780 142 S HN 0.435 nan 8.310 nan 0.000 0.514 143 G N 1.188 109.957 108.800 -0.051 0.000 2.510 143 G HA2 0.420 4.380 3.960 -0.000 0.000 0.280 143 G HA3 0.420 4.380 3.960 -0.000 0.000 0.280 143 G C 0.499 175.379 174.900 -0.033 0.000 1.386 143 G CA -0.650 44.429 45.100 -0.035 0.000 1.047 143 G HN 0.135 nan 8.290 nan 0.000 0.527 144 K N -1.320 119.065 120.400 -0.024 0.000 2.334 144 K HA 0.243 4.563 4.320 -0.000 0.000 0.195 144 K C 0.312 176.902 176.600 -0.016 0.000 1.045 144 K CA 0.186 56.464 56.287 -0.015 0.000 1.004 144 K CB 0.142 32.636 32.500 -0.011 0.000 0.837 144 K HN 0.167 nan 8.250 nan 0.000 0.510 145 L N 1.670 122.877 121.223 -0.028 0.000 2.346 145 L HA 0.350 4.690 4.340 -0.000 0.000 0.274 145 L C -2.518 174.317 176.870 -0.058 0.000 1.007 145 L CA -2.214 52.608 54.840 -0.030 0.000 0.818 145 L CB 1.690 43.733 42.059 -0.027 0.000 1.284 145 L HN -0.182 nan 8.230 nan 0.000 0.424 146 P HA 0.116 nan 4.420 nan 0.000 0.266 146 P C -1.165 176.066 177.300 -0.115 0.000 1.195 146 P CA 0.120 63.103 63.100 -0.194 0.000 0.768 146 P CB 0.370 31.867 31.700 -0.337 0.000 0.838 147 L N 2.042 123.192 121.223 -0.122 0.000 2.319 147 L HA 0.554 4.894 4.340 -0.000 0.000 0.281 147 L C 0.327 177.146 176.870 -0.086 0.000 1.005 147 L CA -1.071 53.717 54.840 -0.088 0.000 0.828 147 L CB 1.655 43.645 42.059 -0.114 0.000 1.227 147 L HN 0.342 nan 8.230 nan 0.000 0.415 148 A N 6.019 128.795 122.820 -0.073 0.000 2.396 148 A HA 0.603 4.923 4.320 -0.000 0.000 0.279 148 A C -0.378 177.098 177.584 -0.181 0.000 1.165 148 A CA -0.163 51.740 52.037 -0.224 0.000 0.824 148 A CB -0.019 18.894 19.000 -0.145 0.000 1.100 148 A HN 0.673 nan 8.150 nan 0.000 0.516 149 L N 3.645 124.758 121.223 -0.182 0.000 2.322 149 L HA 0.596 4.936 4.340 -0.000 0.000 0.281 149 L C 0.170 177.030 176.870 -0.018 0.000 1.014 149 L CA -0.467 54.336 54.840 -0.062 0.000 0.815 149 L CB 1.660 43.721 42.059 0.003 0.000 1.247 149 L HN 0.758 nan 8.230 nan 0.000 0.421 150 R N 2.783 123.306 120.500 0.039 0.000 2.561 150 R HA 0.469 4.809 4.340 -0.000 0.000 0.297 150 R C -2.675 173.702 176.300 0.129 0.000 0.969 150 R CA -2.143 53.996 56.100 0.065 0.000 0.879 150 R CB 1.585 31.893 30.300 0.014 0.000 1.178 150 R HN 0.261 nan 8.270 nan 0.000 0.445 151 P HA -0.119 nan 4.420 nan 0.000 0.263 151 P C 0.759 178.107 177.300 0.080 0.000 1.168 151 P CA 1.517 64.695 63.100 0.131 0.000 0.759 151 P CB 0.494 32.267 31.700 0.122 0.000 0.782 152 G N 1.812 110.651 108.800 0.064 0.000 2.217 152 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.246 152 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.246 152 G C 0.234 175.163 174.900 0.047 0.000 0.990 152 G CA 0.264 45.393 45.100 0.048 0.000 0.627 152 G HN 0.670 nan 8.290 nan 0.000 0.522 153 M N 0.902 120.536 119.600 0.056 0.000 2.243 153 M HA 0.691 5.171 4.480 -0.000 0.000 0.341 153 M C 0.518 176.848 176.300 0.049 0.000 1.130 153 M CA -0.393 54.934 55.300 0.044 0.000 1.162 153 M CB 0.626 33.247 32.600 0.036 0.000 1.497 153 M HN 0.024 nan 8.290 nan 0.000 0.456 154 L N 2.927 124.174 121.223 0.039 0.000 2.455 154 L HA 0.096 4.436 4.340 -0.000 0.000 0.272 154 L C 0.588 177.488 176.870 0.049 0.000 1.174 154 L CA 0.015 54.881 54.840 0.043 0.000 0.869 154 L CB 0.621 42.700 42.059 0.034 0.000 1.130 154 L HN 0.861 nan 8.230 nan 0.000 0.474 155 I N 0.902 121.514 120.570 0.071 0.000 4.607 155 I HA 0.390 4.560 4.170 -0.000 0.000 0.324 155 I C 0.675 176.854 176.117 0.104 0.000 1.279 155 I CA 0.365 61.723 61.300 0.098 0.000 1.286 155 I CB 0.919 39.029 38.000 0.183 0.000 1.265 155 I HN 0.618 nan 8.210 nan 0.000 0.446 156 G N 0.098 108.950 108.800 0.086 0.000 2.650 156 G HA2 0.773 4.733 3.960 -0.000 0.000 0.310 156 G HA3 0.773 4.733 3.960 -0.000 0.000 0.310 156 G C -1.881 173.052 174.900 0.055 0.000 1.270 156 G CA -0.067 45.081 45.100 0.081 0.000 0.810 156 G HN 0.343 nan 8.290 nan 0.000 0.493 157 A N -0.967 121.879 122.820 0.044 0.000 2.594 157 A HA 0.797 5.117 4.320 -0.000 0.000 0.295 157 A C -1.556 176.013 177.584 -0.025 0.000 1.071 157 A CA -0.458 51.590 52.037 0.019 0.000 0.685 157 A CB 1.372 20.385 19.000 0.022 0.000 1.285 157 A HN 0.844 nan 8.150 nan 0.000 0.405 158 L N 1.660 122.836 121.223 -0.079 0.000 2.346 158 L HA 0.743 5.083 4.340 -0.000 0.000 0.274 158 L C 0.299 176.925 176.870 -0.407 0.000 1.007 158 L CA -0.543 54.141 54.840 -0.260 0.000 0.818 158 L CB 2.330 44.224 42.059 -0.275 0.000 1.284 158 L HN 0.940 nan 8.230 nan 0.000 0.424 159 S N 1.149 116.520 115.700 -0.549 0.000 2.599 159 S HA 0.801 5.271 4.470 -0.000 0.000 0.287 159 S C -1.089 173.069 174.600 -0.736 0.000 1.105 159 S CA -0.684 57.246 58.200 -0.451 0.000 0.899 159 S CB 1.886 65.019 63.200 -0.112 0.000 1.100 159 S HN 0.284 nan 8.310 nan 0.000 0.482 160 F N 0.287 120.234 119.950 -0.004 0.000 2.547 160 F HA 0.593 5.120 4.527 -0.000 0.000 0.316 160 F C 0.065 175.834 175.800 -0.051 0.000 1.121 160 F CA -0.530 57.429 58.000 -0.070 0.000 0.911 160 F CB 2.143 41.019 39.000 -0.207 0.000 1.179 160 F HN 0.792 nan 8.300 nan 0.000 0.443 161 E N 4.915 125.213 120.200 0.162 0.000 2.191 161 E HA 0.460 4.810 4.350 -0.000 0.000 0.263 161 E C -2.809 173.844 176.600 0.089 0.000 0.881 161 E CA -2.605 53.878 56.400 0.139 0.000 0.757 161 E CB 2.042 31.905 29.700 0.272 0.000 1.147 161 E HN 0.141 nan 8.360 nan 0.000 0.414 162 P HA 0.096 nan 4.420 nan 0.000 0.275 162 P C -0.486 176.875 177.300 0.102 0.000 1.228 162 P CA -0.073 63.079 63.100 0.086 0.000 0.786 162 P CB 0.645 32.411 31.700 0.110 0.000 0.927 163 L N 1.293 122.580 121.223 0.108 0.000 2.456 163 L HA 0.168 4.508 4.340 -0.000 0.000 0.257 163 L C 2.093 179.013 176.870 0.083 0.000 1.162 163 L CA -0.231 54.664 54.840 0.092 0.000 0.808 163 L CB 0.425 42.534 42.059 0.082 0.000 1.136 163 L HN 0.457 nan 8.230 nan 0.000 0.466 164 S N 0.314 116.056 115.700 0.069 0.000 2.359 164 S HA -0.042 4.428 4.470 -0.000 0.000 0.224 164 S C 0.743 175.377 174.600 0.057 0.000 1.035 164 S CA 0.739 58.974 58.200 0.059 0.000 1.018 164 S CB -0.356 62.873 63.200 0.048 0.000 0.876 164 S HN 0.847 nan 8.310 nan 0.000 0.448 165 G N 0.557 109.390 108.800 0.055 0.000 2.949 165 G HA2 0.634 4.594 3.960 -0.000 0.000 0.285 165 G HA3 0.634 4.594 3.960 -0.000 0.000 0.285 165 G C -3.382 171.551 174.900 0.056 0.000 1.395 165 G CA -1.757 43.374 45.100 0.052 0.000 0.901 165 G HN 0.186 nan 8.290 nan 0.000 0.519 166 P HA 0.389 nan 4.420 nan 0.000 0.268 166 P C -0.098 177.229 177.300 0.045 0.000 1.205 166 P CA -0.024 63.106 63.100 0.050 0.000 0.771 166 P CB 0.854 32.576 31.700 0.036 0.000 0.858 167 A N 2.965 125.815 122.820 0.050 0.000 2.454 167 A HA 0.146 4.466 4.320 -0.000 0.000 0.260 167 A C 1.425 179.031 177.584 0.037 0.000 1.106 167 A CA -0.254 51.810 52.037 0.046 0.000 0.780 167 A CB -0.228 18.805 19.000 0.055 0.000 1.044 167 A HN 0.423 nan 8.150 nan 0.000 0.498 168 V N 3.277 123.210 119.914 0.031 0.000 2.488 168 V HA -0.060 4.060 4.120 -0.000 0.000 0.246 168 V C 1.432 177.538 176.094 0.021 0.000 1.046 168 V CA 1.604 63.917 62.300 0.023 0.000 1.053 168 V CB -0.479 31.355 31.823 0.019 0.000 0.679 168 V HN 0.804 nan 8.190 nan 0.000 0.458 169 R N 0.892 121.407 120.500 0.027 0.000 2.860 169 R HA 0.297 4.637 4.340 -0.000 0.000 0.282 169 R C -2.329 173.996 176.300 0.043 0.000 1.408 169 R CA -1.217 54.897 56.100 0.023 0.000 1.636 169 R CB 0.501 30.812 30.300 0.018 0.000 1.187 169 R HN 0.425 nan 8.270 nan 0.000 0.611 170 P HA -0.011 nan 4.420 nan 0.000 0.277 170 P C -0.339 177.033 177.300 0.119 0.000 1.276 170 P CA -0.420 62.736 63.100 0.094 0.000 0.788 170 P CB 0.652 32.402 31.700 0.083 0.000 1.114 171 Y N 0.000 120.330 120.300 0.050 0.000 2.660 171 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 171 Y CA 0.000 58.141 58.100 0.068 0.000 1.940 171 Y CB 0.000 38.554 38.460 0.157 0.000 1.050 171 Y HN 0.000 nan 8.280 nan 0.000 0.758