REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1xs6_1_F DATA FIRST_RESID 1 DATA SEQUENCE MRLCDRDIEA WLDEGRLSIN PRPPVERING ATVDVRLGNK FRTFRGHTAA DATA SEQUENCE FIDLSGPKDE VSAALDRVMS DEIVLDEGEA FYLHPGELAL AVTLESVTLP DATA SEQUENCE ADLVGWLDGR SSLARLGLMV HVTAHRIDPG WSGCIVLAFY NSGKLPLALR DATA SEQUENCE PGMLIGALSF EPLSGPAVRP YNRREDAKYR NQQGAVASRI DKD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.313 176.300 0.021 0.000 1.140 1 M CA 0.000 55.312 55.300 0.020 0.000 0.988 1 M CB 0.000 32.621 32.600 0.035 0.000 1.302 2 R N 3.384 123.893 120.500 0.014 0.000 2.490 2 R HA 0.558 4.897 4.340 -0.001 0.000 0.278 2 R C -0.531 175.781 176.300 0.020 0.000 1.069 2 R CA -0.575 55.538 56.100 0.022 0.000 1.080 2 R CB 0.565 30.875 30.300 0.018 0.000 1.030 2 R HN 0.764 nan 8.270 nan 0.000 0.491 3 L N 2.984 124.210 121.223 0.004 0.000 2.499 3 L HA 0.018 4.357 4.340 -0.001 0.000 0.273 3 L C 1.084 177.977 176.870 0.038 0.000 1.195 3 L CA -0.360 54.476 54.840 -0.007 0.000 0.882 3 L CB -0.091 41.898 42.059 -0.117 0.000 1.133 3 L HN 0.729 nan 8.230 nan 0.000 0.483 4 C N 0.811 120.139 119.300 0.046 0.000 2.649 4 C HA 0.152 4.612 4.460 -0.001 0.000 0.377 4 C C 1.735 176.761 174.990 0.059 0.000 1.321 4 C CA -0.336 58.712 59.018 0.050 0.000 2.368 4 C CB 0.721 28.489 27.740 0.046 0.000 2.597 4 C HN 0.962 nan 8.230 nan 0.000 0.678 5 D N 1.365 121.800 120.400 0.058 0.000 2.126 5 D HA -0.284 4.356 4.640 -0.001 0.000 0.190 5 D C 1.817 178.154 176.300 0.061 0.000 1.001 5 D CA 1.982 56.018 54.000 0.060 0.000 0.841 5 D CB -0.550 40.281 40.800 0.051 0.000 0.949 5 D HN 0.656 nan 8.370 nan 0.000 0.446 6 R N 0.516 121.050 120.500 0.058 0.000 2.105 6 R HA -0.104 4.236 4.340 -0.001 0.000 0.239 6 R C 1.413 177.764 176.300 0.086 0.000 1.135 6 R CA 1.672 57.809 56.100 0.061 0.000 0.967 6 R CB -0.611 29.721 30.300 0.054 0.000 0.861 6 R HN 0.257 nan 8.270 nan 0.000 0.442 7 D N -0.696 119.767 120.400 0.105 0.000 2.213 7 D HA 0.006 4.646 4.640 -0.001 0.000 0.205 7 D C 1.890 178.311 176.300 0.201 0.000 0.961 7 D CA 0.802 54.911 54.000 0.181 0.000 0.853 7 D CB -0.011 40.900 40.800 0.185 0.000 0.967 7 D HN 0.243 nan 8.370 nan 0.000 0.496 8 I N 1.386 122.000 120.570 0.074 0.000 2.163 8 I HA -0.275 3.895 4.170 -0.001 0.000 0.243 8 I C 2.196 178.347 176.117 0.056 0.000 1.085 8 I CA 1.264 62.566 61.300 0.004 0.000 1.347 8 I CB -0.210 37.801 38.000 0.019 0.000 1.044 8 I HN -0.004 nan 8.210 nan 0.000 0.408 9 E N 0.813 121.055 120.200 0.070 0.000 2.085 9 E HA -0.240 4.110 4.350 -0.001 0.000 0.194 9 E C 2.337 178.984 176.600 0.079 0.000 0.994 9 E CA 1.370 57.807 56.400 0.061 0.000 0.801 9 E CB -0.216 29.515 29.700 0.050 0.000 0.743 9 E HN 0.557 nan 8.360 nan 0.000 0.453 10 A N 0.672 123.562 122.820 0.116 0.000 1.898 10 A HA -0.164 4.156 4.320 -0.001 0.000 0.216 10 A C 1.707 179.339 177.584 0.081 0.000 1.181 10 A CA 1.079 53.167 52.037 0.086 0.000 0.620 10 A CB -0.933 18.119 19.000 0.086 0.000 0.819 10 A HN 0.309 nan 8.150 nan 0.000 0.442 11 W N 0.187 121.449 121.300 -0.063 0.000 2.338 11 W HA -0.106 4.554 4.660 -0.000 0.000 0.304 11 W C 2.102 178.562 176.519 -0.097 0.000 1.212 11 W CA 1.346 58.638 57.345 -0.088 0.000 1.264 11 W CB -0.723 28.657 29.460 -0.133 0.000 1.142 11 W HN 0.233 nan 8.180 nan 0.000 0.512 12 L N -0.377 120.917 121.223 0.118 0.000 2.046 12 L HA -0.231 4.109 4.340 -0.001 0.000 0.208 12 L C 2.112 178.993 176.870 0.018 0.000 1.077 12 L CA 1.378 56.239 54.840 0.036 0.000 0.747 12 L CB -0.892 41.174 42.059 0.012 0.000 0.896 12 L HN -0.106 nan 8.230 nan 0.000 0.432 13 D N -0.176 120.234 120.400 0.017 0.000 2.149 13 D HA -0.216 4.424 4.640 -0.001 0.000 0.198 13 D C 2.013 178.297 176.300 -0.026 0.000 0.990 13 D CA 1.122 55.119 54.000 -0.004 0.000 0.839 13 D CB -0.024 40.774 40.800 -0.003 0.000 0.948 13 D HN 0.369 nan 8.370 nan 0.000 0.460 14 E N -0.436 119.735 120.200 -0.048 0.000 2.481 14 E HA 0.024 4.374 4.350 -0.001 0.000 0.195 14 E C 1.034 177.596 176.600 -0.064 0.000 1.047 14 E CA 0.489 56.839 56.400 -0.084 0.000 0.867 14 E CB 0.151 29.749 29.700 -0.170 0.000 0.858 14 E HN 0.294 nan 8.360 nan 0.000 0.513 15 G N 1.597 110.378 108.800 -0.031 0.000 2.162 15 G HA2 -0.329 3.631 3.960 -0.001 0.000 0.260 15 G HA3 -0.329 3.631 3.960 -0.001 0.000 0.260 15 G C 1.027 175.923 174.900 -0.007 0.000 0.976 15 G CA 0.508 45.598 45.100 -0.017 0.000 0.655 15 G HN 0.210 nan 8.290 nan 0.000 0.533 16 R N -1.091 119.401 120.500 -0.013 0.000 2.115 16 R HA 0.110 4.450 4.340 -0.001 0.000 0.230 16 R C 1.147 177.539 176.300 0.153 0.000 1.111 16 R CA 1.296 57.414 56.100 0.029 0.000 0.976 16 R CB -0.175 30.055 30.300 -0.117 0.000 0.870 16 R HN 0.553 nan 8.270 nan 0.000 0.445 17 L N -0.639 120.665 121.223 0.134 0.000 2.354 17 L HA 0.405 4.745 4.340 -0.001 0.000 0.269 17 L C -0.925 175.944 176.870 -0.001 0.000 1.005 17 L CA -0.379 54.486 54.840 0.043 0.000 0.819 17 L CB 2.290 44.302 42.059 -0.078 0.000 1.311 17 L HN -0.225 nan 8.230 nan 0.000 0.423 18 S N 4.337 120.030 115.700 -0.012 0.000 2.557 18 S HA 0.799 5.269 4.470 -0.001 0.000 0.291 18 S C -1.174 173.434 174.600 0.013 0.000 1.116 18 S CA -0.525 57.675 58.200 -0.001 0.000 0.992 18 S CB 0.680 63.883 63.200 0.006 0.000 1.028 18 S HN 0.529 nan 8.310 nan 0.000 0.484 19 I N 4.876 125.456 120.570 0.017 0.000 2.500 19 I HA 0.414 4.584 4.170 -0.001 0.000 0.286 19 I C -0.968 175.169 176.117 0.032 0.000 1.063 19 I CA -0.655 60.671 61.300 0.043 0.000 1.062 19 I CB 1.966 40.002 38.000 0.059 0.000 1.223 19 I HN 0.559 nan 8.210 nan 0.000 0.435 20 N N 7.774 126.493 118.700 0.033 0.000 2.491 20 N HA 0.398 5.137 4.740 -0.001 0.000 0.274 20 N C -2.855 172.668 175.510 0.022 0.000 1.023 20 N CA -1.324 51.738 53.050 0.020 0.000 0.902 20 N CB 2.458 40.951 38.487 0.010 0.000 1.267 20 N HN 0.229 nan 8.380 nan 0.000 0.503 21 P HA 0.170 nan 4.420 nan 0.000 0.277 21 P C -0.288 177.027 177.300 0.026 0.000 1.240 21 P CA -0.453 62.658 63.100 0.020 0.000 0.798 21 P CB 1.421 33.131 31.700 0.018 0.000 0.979 22 R N 2.988 123.502 120.500 0.022 0.000 2.351 22 R HA 0.234 4.574 4.340 -0.001 0.000 0.318 22 R C -1.986 174.331 176.300 0.029 0.000 1.055 22 R CA -1.393 54.722 56.100 0.025 0.000 0.968 22 R CB -0.590 29.722 30.300 0.019 0.000 0.974 22 R HN 0.364 nan 8.270 nan 0.000 0.439 23 P HA 0.071 nan 4.420 nan 0.000 0.267 23 P C -2.395 174.925 177.300 0.033 0.000 1.200 23 P CA -0.867 62.256 63.100 0.037 0.000 0.772 23 P CB 0.246 31.975 31.700 0.049 0.000 0.855 24 P HA -0.034 nan 4.420 nan 0.000 0.273 24 P C 0.878 178.195 177.300 0.029 0.000 1.250 24 P CA -0.212 62.904 63.100 0.026 0.000 0.793 24 P CB 0.791 32.504 31.700 0.023 0.000 1.011 25 V N 0.868 120.797 119.914 0.026 0.000 2.490 25 V HA -0.211 3.909 4.120 -0.001 0.000 0.250 25 V C 2.253 178.364 176.094 0.029 0.000 1.061 25 V CA 2.236 64.553 62.300 0.028 0.000 1.064 25 V CB -1.231 30.607 31.823 0.024 0.000 0.670 25 V HN 0.663 nan 8.190 nan 0.000 0.461 26 E N -0.512 119.703 120.200 0.026 0.000 2.401 26 E HA -0.195 4.155 4.350 -0.001 0.000 0.199 26 E C 1.474 178.091 176.600 0.028 0.000 1.023 26 E CA 0.624 57.039 56.400 0.025 0.000 0.859 26 E CB -0.246 29.467 29.700 0.021 0.000 0.780 26 E HN 0.496 nan 8.360 nan 0.000 0.523 27 R N 0.530 121.050 120.500 0.033 0.000 2.437 27 R HA 0.366 4.706 4.340 -0.001 0.000 0.257 27 R C 0.330 176.659 176.300 0.047 0.000 0.927 27 R CA -0.051 56.072 56.100 0.038 0.000 1.078 27 R CB 0.610 30.934 30.300 0.039 0.000 1.161 27 R HN 0.189 nan 8.270 nan 0.000 0.529 28 I N 2.802 123.400 120.570 0.047 0.000 2.371 28 I HA 0.178 4.348 4.170 -0.001 0.000 0.282 28 I C -0.944 175.202 176.117 0.049 0.000 1.031 28 I CA -0.791 60.543 61.300 0.057 0.000 1.180 28 I CB 0.932 38.967 38.000 0.058 0.000 1.336 28 I HN 0.039 nan 8.210 nan 0.000 0.467 29 N N 3.988 122.717 118.700 0.049 0.000 2.308 29 N HA 0.769 5.508 4.740 -0.001 0.000 0.283 29 N C 0.123 175.657 175.510 0.039 0.000 1.105 29 N CA -0.257 52.817 53.050 0.039 0.000 0.840 29 N CB 1.937 40.442 38.487 0.031 0.000 1.633 29 N HN 0.607 nan 8.380 nan 0.000 0.476 30 G N 0.974 109.795 108.800 0.034 0.000 2.687 30 G HA2 -0.155 3.805 3.960 -0.001 0.000 0.303 30 G HA3 -0.155 3.805 3.960 -0.001 0.000 0.303 30 G C 0.360 175.282 174.900 0.036 0.000 1.209 30 G CA 0.955 46.073 45.100 0.030 0.000 0.968 30 G HN 1.648 nan 8.290 nan 0.000 0.549 31 A N 0.444 123.285 122.820 0.035 0.000 2.610 31 A HA 0.724 5.044 4.320 -0.001 0.000 0.291 31 A C 0.577 178.193 177.584 0.052 0.000 1.116 31 A CA 1.569 53.631 52.037 0.043 0.000 0.963 31 A CB 0.033 19.048 19.000 0.025 0.000 1.220 31 A HN 2.134 nan 8.150 nan 0.000 0.530 32 T N -3.254 111.335 114.554 0.058 0.000 2.883 32 T HA 0.652 5.002 4.350 -0.001 0.000 0.301 32 T C -1.002 173.754 174.700 0.092 0.000 1.158 32 T CA -0.682 61.454 62.100 0.060 0.000 1.007 32 T CB 1.752 70.632 68.868 0.018 0.000 1.186 32 T HN 0.209 nan 8.240 nan 0.000 0.499 33 V N 2.033 122.016 119.914 0.116 0.000 2.448 33 V HA 0.394 4.514 4.120 -0.001 0.000 0.295 33 V C -0.473 175.665 176.094 0.074 0.000 1.025 33 V CA -0.903 61.469 62.300 0.120 0.000 0.859 33 V CB 1.578 33.522 31.823 0.202 0.000 0.988 33 V HN 0.936 nan 8.190 nan 0.000 0.431 34 D N 3.345 123.780 120.400 0.060 0.000 2.345 34 D HA 0.403 5.043 4.640 -0.001 0.000 0.247 34 D C 0.042 176.372 176.300 0.049 0.000 1.108 34 D CA 0.180 54.208 54.000 0.046 0.000 0.894 34 D CB 2.193 43.017 40.800 0.040 0.000 1.203 34 D HN 0.477 nan 8.370 nan 0.000 0.430 35 V N -0.355 119.585 119.914 0.042 0.000 3.046 35 V HA 0.698 4.818 4.120 -0.001 0.000 0.316 35 V C -0.170 175.949 176.094 0.042 0.000 1.104 35 V CA -1.056 61.269 62.300 0.041 0.000 1.006 35 V CB 2.314 34.156 31.823 0.032 0.000 1.058 35 V HN 0.374 nan 8.190 nan 0.000 0.440 36 R N 0.996 121.520 120.500 0.039 0.000 2.873 36 R HA 0.695 5.034 4.340 -0.001 0.000 0.264 36 R C -1.284 175.041 176.300 0.042 0.000 1.026 36 R CA -1.019 55.106 56.100 0.042 0.000 1.002 36 R CB 1.961 32.282 30.300 0.036 0.000 1.174 36 R HN 0.732 nan 8.270 nan 0.000 0.488 37 L N 1.214 122.473 121.223 0.060 0.000 2.349 37 L HA 0.355 4.694 4.340 -0.001 0.000 0.275 37 L C 0.394 177.275 176.870 0.020 0.000 1.115 37 L CA 0.569 55.448 54.840 0.065 0.000 0.820 37 L CB 1.131 43.273 42.059 0.138 0.000 1.135 37 L HN 0.746 nan 8.230 nan 0.000 0.445 38 G N 2.903 111.667 108.800 -0.060 0.000 2.494 38 G HA2 0.130 4.089 3.960 -0.001 0.000 0.270 38 G HA3 0.130 4.089 3.960 -0.001 0.000 0.270 38 G C 0.323 175.184 174.900 -0.065 0.000 1.423 38 G CA 0.228 45.281 45.100 -0.079 0.000 1.055 38 G HN 0.854 nan 8.290 nan 0.000 0.536 39 N N -1.526 117.144 118.700 -0.049 0.000 2.177 39 N HA 0.092 4.831 4.740 -0.001 0.000 0.218 39 N C -0.144 175.424 175.510 0.098 0.000 1.182 39 N CA -0.135 52.981 53.050 0.110 0.000 0.882 39 N CB 0.646 39.211 38.487 0.129 0.000 1.052 39 N HN 0.320 nan 8.380 nan 0.000 0.519 40 K N 0.363 120.633 120.400 -0.218 0.000 2.182 40 K HA 0.478 4.798 4.320 -0.001 0.000 0.262 40 K C -1.291 174.995 176.600 -0.523 0.000 0.957 40 K CA -0.398 55.785 56.287 -0.173 0.000 0.842 40 K CB 1.320 33.747 32.500 -0.121 0.000 1.099 40 K HN -0.094 nan 8.250 nan 0.000 0.438 41 F N 0.493 120.412 119.950 -0.051 0.000 2.626 41 F HA 0.547 5.074 4.527 -0.000 0.000 0.311 41 F C -0.182 175.590 175.800 -0.048 0.000 1.088 41 F CA -0.928 57.001 58.000 -0.120 0.000 0.949 41 F CB 2.202 41.077 39.000 -0.207 0.000 1.322 41 F HN 0.223 nan 8.300 nan 0.000 0.461 42 R N 0.164 120.727 120.500 0.106 0.000 2.626 42 R HA 0.689 5.028 4.340 -0.001 0.000 0.274 42 R C -1.146 175.155 176.300 0.001 0.000 1.031 42 R CA -0.566 55.550 56.100 0.027 0.000 0.898 42 R CB 2.461 32.703 30.300 -0.097 0.000 1.222 42 R HN 0.901 nan 8.270 nan 0.000 0.455 43 T N -1.055 113.493 114.554 -0.011 0.000 2.807 43 T HA 0.636 4.985 4.350 -0.001 0.000 0.277 43 T C -0.537 174.021 174.700 -0.236 0.000 1.006 43 T CA -0.611 61.503 62.100 0.023 0.000 1.006 43 T CB 0.953 69.964 68.868 0.237 0.000 1.274 43 T HN 0.216 nan 8.240 nan 0.000 0.569 44 F N 0.016 120.055 119.950 0.148 0.000 2.522 44 F HA 0.615 5.142 4.527 -0.000 0.000 0.324 44 F C 0.843 176.707 175.800 0.107 0.000 1.077 44 F CA -1.154 56.912 58.000 0.110 0.000 0.944 44 F CB 2.040 41.103 39.000 0.105 0.000 1.175 44 F HN 0.337 nan 8.300 nan 0.000 0.468 45 R N 1.190 121.833 120.500 0.238 0.000 2.505 45 R HA 0.271 4.611 4.340 -0.001 0.000 0.284 45 R C 0.982 177.306 176.300 0.040 0.000 1.324 45 R CA -0.340 55.846 56.100 0.145 0.000 1.432 45 R CB 0.930 31.252 30.300 0.037 0.000 1.107 45 R HN 0.988 nan 8.270 nan 0.000 0.587 46 G N 1.792 110.679 108.800 0.146 0.000 2.443 46 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.219 46 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.219 46 G C 1.276 176.200 174.900 0.041 0.000 1.131 46 G CA 0.381 45.538 45.100 0.096 0.000 0.775 46 G HN 0.689 nan 8.290 nan 0.000 0.547 47 H N 0.821 119.933 119.070 0.070 0.000 2.521 47 H HA -0.072 4.483 4.556 -0.001 0.000 0.286 47 H C 2.067 177.425 175.328 0.051 0.000 1.034 47 H CA 1.631 57.712 56.048 0.054 0.000 1.278 47 H CB -0.970 28.819 29.762 0.045 0.000 1.386 47 H HN 0.405 nan 8.280 nan 0.000 0.567 48 T N -2.233 112.041 114.554 -0.467 0.000 3.088 48 T HA 0.495 4.844 4.350 -0.001 0.000 0.259 48 T C 0.829 175.473 174.700 -0.093 0.000 1.122 48 T CA 0.192 62.135 62.100 -0.261 0.000 1.095 48 T CB -0.026 68.661 68.868 -0.301 0.000 0.930 48 T HN 0.601 nan 8.240 nan 0.000 0.508 49 A N -0.538 122.251 122.820 -0.052 0.000 2.587 49 A HA 0.886 5.206 4.320 -0.001 0.000 0.293 49 A C 1.021 178.635 177.584 0.050 0.000 1.087 49 A CA -0.364 51.666 52.037 -0.012 0.000 0.692 49 A CB 0.755 19.728 19.000 -0.045 0.000 1.291 49 A HN 0.278 nan 8.150 nan 0.000 0.407 50 A N 0.394 123.278 122.820 0.106 0.000 1.935 50 A HA 0.567 4.886 4.320 -0.001 0.000 0.214 50 A C 0.495 178.284 177.584 0.342 0.000 1.178 50 A CA 1.741 53.908 52.037 0.217 0.000 0.640 50 A CB -0.413 18.761 19.000 0.290 0.000 0.825 50 A HN 1.912 nan 8.150 nan 0.000 0.447 51 F N -3.901 116.056 119.950 0.012 0.000 2.858 51 F HA 0.677 5.204 4.527 -0.000 0.000 0.319 51 F C -1.556 174.254 175.800 0.017 0.000 1.166 51 F CA -1.593 56.413 58.000 0.011 0.000 0.899 51 F CB 0.832 39.837 39.000 0.007 0.000 1.332 51 F HN -0.161 nan 8.300 nan 0.000 0.461 52 I N 1.887 122.415 120.570 -0.070 0.000 2.389 52 I HA 0.246 4.415 4.170 -0.001 0.000 0.288 52 I C -1.127 174.982 176.117 -0.013 0.000 0.999 52 I CA -0.542 60.657 61.300 -0.169 0.000 1.129 52 I CB 1.440 39.425 38.000 -0.027 0.000 1.288 52 I HN 0.501 nan 8.210 nan 0.000 0.444 53 D N 7.064 127.379 120.400 -0.142 0.000 2.422 53 D HA 0.179 4.819 4.640 -0.001 0.000 0.227 53 D C 1.033 177.368 176.300 0.059 0.000 1.190 53 D CA -0.010 54.053 54.000 0.104 0.000 0.905 53 D CB 0.975 41.836 40.800 0.102 0.000 1.034 53 D HN 0.479 nan 8.370 nan 0.000 0.507 54 L N 2.042 123.316 121.223 0.084 0.000 2.187 54 L HA -0.121 4.219 4.340 -0.001 0.000 0.213 54 L C 1.603 178.502 176.870 0.049 0.000 1.100 54 L CA 0.812 55.688 54.840 0.059 0.000 0.765 54 L CB -0.123 41.973 42.059 0.062 0.000 0.904 54 L HN 0.241 nan 8.230 nan 0.000 0.437 55 S N -0.577 115.157 115.700 0.057 0.000 2.668 55 S HA 0.412 4.882 4.470 -0.001 0.000 0.244 55 S C 0.282 174.909 174.600 0.045 0.000 1.140 55 S CA -0.390 57.837 58.200 0.045 0.000 1.134 55 S CB 0.096 63.322 63.200 0.043 0.000 0.954 55 S HN 0.322 nan 8.310 nan 0.000 0.490 56 G N 1.645 110.470 108.800 0.041 0.000 2.705 56 G HA2 0.622 4.581 3.960 -0.001 0.000 0.299 56 G HA3 0.622 4.581 3.960 -0.001 0.000 0.299 56 G C -2.985 171.926 174.900 0.018 0.000 1.315 56 G CA -1.689 43.434 45.100 0.038 0.000 1.045 56 G HN 0.251 nan 8.290 nan 0.000 0.517 57 P HA 0.135 nan 4.420 nan 0.000 0.264 57 P C 0.840 178.137 177.300 -0.005 0.000 1.193 57 P CA -0.152 62.951 63.100 0.005 0.000 0.763 57 P CB 1.128 32.832 31.700 0.006 0.000 0.810 58 K N 2.126 122.524 120.400 -0.005 0.000 2.032 58 K HA -0.274 4.046 4.320 -0.001 0.000 0.218 58 K C 1.068 177.659 176.600 -0.014 0.000 1.054 58 K CA 2.318 58.599 56.287 -0.009 0.000 0.941 58 K CB -0.274 32.220 32.500 -0.009 0.000 0.720 58 K HN 0.471 nan 8.250 nan 0.000 0.449 59 D N 0.014 120.406 120.400 -0.013 0.000 2.117 59 D HA -0.128 4.512 4.640 -0.001 0.000 0.197 59 D C 1.766 178.052 176.300 -0.023 0.000 0.987 59 D CA 1.139 55.129 54.000 -0.015 0.000 0.829 59 D CB -0.080 40.713 40.800 -0.011 0.000 0.961 59 D HN 0.308 nan 8.370 nan 0.000 0.460 60 E N -0.061 120.123 120.200 -0.026 0.000 2.097 60 E HA -0.166 4.183 4.350 -0.001 0.000 0.196 60 E C 2.105 178.664 176.600 -0.068 0.000 1.000 60 E CA 0.900 57.273 56.400 -0.045 0.000 0.804 60 E CB 0.078 29.753 29.700 -0.042 0.000 0.740 60 E HN 0.134 nan 8.360 nan 0.000 0.454 61 V N 0.450 120.331 119.914 -0.055 0.000 2.323 61 V HA -0.225 3.895 4.120 -0.001 0.000 0.244 61 V C 2.412 178.480 176.094 -0.042 0.000 1.041 61 V CA 1.724 63.988 62.300 -0.061 0.000 1.025 61 V CB -0.467 31.335 31.823 -0.034 0.000 0.656 61 V HN 0.279 nan 8.190 nan 0.000 0.451 62 S N 0.604 116.288 115.700 -0.027 0.000 2.359 62 S HA -0.237 4.233 4.470 -0.001 0.000 0.224 62 S C 2.138 176.725 174.600 -0.020 0.000 1.035 62 S CA 1.937 60.127 58.200 -0.017 0.000 1.018 62 S CB -0.401 62.790 63.200 -0.014 0.000 0.876 62 S HN 0.598 nan 8.310 nan 0.000 0.448 63 A N 1.648 124.450 122.820 -0.029 0.000 1.883 63 A HA 0.179 4.499 4.320 -0.001 0.000 0.217 63 A C 2.571 180.131 177.584 -0.040 0.000 1.186 63 A CA 2.072 54.091 52.037 -0.031 0.000 0.624 63 A CB -1.597 17.384 19.000 -0.032 0.000 0.822 63 A HN 0.903 nan 8.150 nan 0.000 0.444 64 A N -0.206 122.576 122.820 -0.063 0.000 1.883 64 A HA -0.108 4.212 4.320 -0.001 0.000 0.217 64 A C 2.193 179.756 177.584 -0.035 0.000 1.186 64 A CA 1.630 53.621 52.037 -0.077 0.000 0.624 64 A CB -0.738 18.177 19.000 -0.141 0.000 0.822 64 A HN 0.485 nan 8.150 nan 0.000 0.444 65 L N -0.627 120.586 121.223 -0.017 0.000 2.042 65 L HA -0.239 4.101 4.340 -0.001 0.000 0.210 65 L C 2.136 179.013 176.870 0.011 0.000 1.076 65 L CA 1.692 56.543 54.840 0.018 0.000 0.749 65 L CB -0.646 41.428 42.059 0.026 0.000 0.893 65 L HN 0.307 nan 8.230 nan 0.000 0.432 66 D N -0.569 119.830 120.400 -0.003 0.000 2.178 66 D HA -0.110 4.530 4.640 -0.001 0.000 0.202 66 D C 2.374 178.668 176.300 -0.009 0.000 0.974 66 D CA 0.848 54.845 54.000 -0.005 0.000 0.841 66 D CB 0.014 40.811 40.800 -0.006 0.000 0.953 66 D HN 0.170 nan 8.370 nan 0.000 0.478 67 R N 0.095 120.585 120.500 -0.018 0.000 2.066 67 R HA -0.080 4.260 4.340 -0.001 0.000 0.232 67 R C 2.359 178.639 176.300 -0.032 0.000 1.131 67 R CA 1.379 57.460 56.100 -0.031 0.000 0.955 67 R CB -0.259 30.013 30.300 -0.047 0.000 0.851 67 R HN 0.226 nan 8.270 nan 0.000 0.432 68 V N -1.472 118.439 119.914 -0.004 0.000 2.719 68 V HA 0.047 4.167 4.120 -0.001 0.000 0.252 68 V C 0.968 177.094 176.094 0.054 0.000 1.065 68 V CA 0.612 62.939 62.300 0.045 0.000 1.086 68 V CB -0.205 31.692 31.823 0.123 0.000 0.700 68 V HN 0.039 nan 8.190 nan 0.000 0.467 69 M N 3.086 122.683 119.600 -0.005 0.000 2.188 69 M HA 0.349 4.829 4.480 -0.001 0.000 0.354 69 M C 0.701 176.961 176.300 -0.067 0.000 1.342 69 M CA 0.347 55.584 55.300 -0.105 0.000 1.117 69 M CB 0.492 33.035 32.600 -0.095 0.000 1.670 69 M HN 0.677 nan 8.290 nan 0.000 0.466 70 S N 1.780 117.430 115.700 -0.084 0.000 2.580 70 S HA 0.123 4.592 4.470 -0.001 0.000 0.266 70 S C 0.060 174.656 174.600 -0.007 0.000 1.354 70 S CA -0.642 57.551 58.200 -0.011 0.000 1.008 70 S CB 0.666 63.883 63.200 0.027 0.000 0.898 70 S HN 0.654 nan 8.310 nan 0.000 0.555 71 D N 0.242 120.655 120.400 0.021 0.000 2.378 71 D HA 0.068 4.708 4.640 -0.001 0.000 0.238 71 D C 0.065 176.389 176.300 0.040 0.000 1.180 71 D CA -0.046 53.970 54.000 0.027 0.000 0.895 71 D CB 0.383 41.205 40.800 0.036 0.000 1.192 71 D HN 0.708 nan 8.370 nan 0.000 0.438 72 E N 1.253 121.476 120.200 0.038 0.000 2.493 72 E HA 0.057 4.407 4.350 -0.001 0.000 0.255 72 E C -0.256 176.404 176.600 0.099 0.000 0.999 72 E CA 0.008 56.442 56.400 0.056 0.000 0.934 72 E CB 0.215 29.937 29.700 0.036 0.000 0.940 72 E HN 0.339 nan 8.360 nan 0.000 0.473 73 I N 4.950 125.618 120.570 0.163 0.000 2.416 73 I HA 0.082 4.252 4.170 -0.001 0.000 0.288 73 I C -0.491 175.774 176.117 0.246 0.000 1.051 73 I CA -0.524 60.903 61.300 0.212 0.000 1.375 73 I CB 1.137 39.319 38.000 0.304 0.000 1.407 73 I HN 0.246 nan 8.210 nan 0.000 0.516 74 V N 7.740 127.764 119.914 0.183 0.000 2.357 74 V HA 0.318 4.438 4.120 -0.001 0.000 0.284 74 V C 0.185 176.381 176.094 0.170 0.000 1.018 74 V CA -0.654 61.751 62.300 0.174 0.000 0.841 74 V CB 1.529 33.414 31.823 0.105 0.000 0.991 74 V HN 0.484 nan 8.190 nan 0.000 0.437 75 L N 3.946 125.301 121.223 0.220 0.000 2.319 75 L HA 0.309 4.649 4.340 -0.001 0.000 0.280 75 L C 0.530 177.466 176.870 0.109 0.000 1.099 75 L CA -0.189 54.744 54.840 0.155 0.000 0.828 75 L CB 0.862 43.030 42.059 0.181 0.000 1.150 75 L HN 0.638 nan 8.230 nan 0.000 0.442 76 D N 1.942 122.387 120.400 0.074 0.000 2.325 76 D HA -0.066 4.573 4.640 -0.001 0.000 0.237 76 D C 0.448 176.780 176.300 0.052 0.000 1.328 76 D CA 0.016 54.050 54.000 0.057 0.000 0.918 76 D CB 0.481 41.307 40.800 0.043 0.000 1.156 76 D HN 0.404 nan 8.370 nan 0.000 0.485 77 E N 0.079 120.304 120.200 0.042 0.000 2.417 77 E HA 0.131 4.481 4.350 -0.001 0.000 0.261 77 E C 0.640 177.258 176.600 0.030 0.000 1.000 77 E CA 0.701 57.123 56.400 0.035 0.000 0.919 77 E CB 0.170 29.887 29.700 0.029 0.000 0.955 77 E HN 0.662 nan 8.360 nan 0.000 0.455 78 G N 3.978 112.794 108.800 0.028 0.000 2.179 78 G HA2 -0.314 3.646 3.960 -0.001 0.000 0.260 78 G HA3 -0.314 3.646 3.960 -0.001 0.000 0.260 78 G C 0.248 175.158 174.900 0.016 0.000 0.977 78 G CA 0.591 45.703 45.100 0.021 0.000 0.641 78 G HN 0.598 nan 8.290 nan 0.000 0.533 79 E N 0.237 120.447 120.200 0.017 0.000 2.248 79 E HA 0.712 5.061 4.350 -0.001 0.000 0.272 79 E C 0.299 176.872 176.600 -0.046 0.000 1.008 79 E CA -0.090 56.312 56.400 0.003 0.000 0.856 79 E CB 1.191 30.902 29.700 0.019 0.000 1.120 79 E HN 0.677 nan 8.360 nan 0.000 0.397 80 A N 2.910 125.656 122.820 -0.122 0.000 2.356 80 A HA 0.502 4.822 4.320 -0.001 0.000 0.323 80 A C -1.474 175.850 177.584 -0.432 0.000 1.119 80 A CA -0.597 51.251 52.037 -0.315 0.000 0.790 80 A CB 0.666 19.346 19.000 -0.532 0.000 1.273 80 A HN 0.622 nan 8.150 nan 0.000 0.452 81 F N 1.548 121.113 119.950 -0.642 0.000 2.405 81 F HA 0.579 5.106 4.527 -0.001 0.000 0.355 81 F C -1.066 174.348 175.800 -0.644 0.000 1.121 81 F CA -0.298 57.307 58.000 -0.659 0.000 1.112 81 F CB 0.751 39.129 39.000 -1.037 0.000 1.126 81 F HN 0.516 nan 8.300 nan 0.000 0.481 82 Y N 7.295 127.272 120.300 -0.539 0.000 2.535 82 Y HA 0.323 4.873 4.550 -0.000 0.000 0.349 82 Y C -0.338 175.339 175.900 -0.372 0.000 0.992 82 Y CA -0.714 57.144 58.100 -0.403 0.000 1.248 82 Y CB 0.663 38.890 38.460 -0.387 0.000 1.124 82 Y HN 0.442 nan 8.280 nan 0.000 0.520 83 L N 5.711 126.920 121.223 -0.024 0.000 2.312 83 L HA 0.254 4.593 4.340 -0.001 0.000 0.287 83 L C -0.124 176.695 176.870 -0.086 0.000 1.091 83 L CA -0.042 54.859 54.840 0.103 0.000 0.846 83 L CB -0.472 41.668 42.059 0.136 0.000 1.219 83 L HN 0.534 nan 8.230 nan 0.000 0.439 84 H N 5.090 124.185 119.070 0.041 0.000 2.551 84 H HA 0.281 4.837 4.556 -0.001 0.000 0.358 84 H C -2.167 173.129 175.328 -0.053 0.000 1.151 84 H CA -1.730 54.316 56.048 -0.004 0.000 1.374 84 H CB 0.745 30.504 29.762 -0.005 0.000 1.473 84 H HN 0.412 nan 8.280 nan 0.000 0.574 85 P HA -0.010 nan 4.420 nan 0.000 0.264 85 P C 0.818 178.080 177.300 -0.063 0.000 1.193 85 P CA 1.087 64.147 63.100 -0.068 0.000 0.763 85 P CB 0.345 32.032 31.700 -0.023 0.000 0.810 86 G N 1.204 109.878 108.800 -0.211 0.000 2.157 86 G HA2 -0.180 3.780 3.960 -0.001 0.000 0.248 86 G HA3 -0.180 3.780 3.960 -0.001 0.000 0.248 86 G C -0.094 174.846 174.900 0.066 0.000 0.979 86 G CA -0.322 44.759 45.100 -0.032 0.000 0.650 86 G HN 0.512 nan 8.290 nan 0.000 0.529 87 E N -0.215 119.962 120.200 -0.038 0.000 2.151 87 E HA 0.586 4.936 4.350 -0.001 0.000 0.275 87 E C -0.287 176.444 176.600 0.217 0.000 0.936 87 E CA -0.892 55.594 56.400 0.143 0.000 0.777 87 E CB 2.119 31.934 29.700 0.191 0.000 1.108 87 E HN 0.282 nan 8.360 nan 0.000 0.401 88 L N 2.263 123.698 121.223 0.352 0.000 2.312 88 L HA 0.634 4.974 4.340 -0.001 0.000 0.281 88 L C -0.786 176.399 176.870 0.525 0.000 1.070 88 L CA -0.186 54.907 54.840 0.421 0.000 0.805 88 L CB 1.109 43.314 42.059 0.243 0.000 1.174 88 L HN 0.588 nan 8.230 nan 0.000 0.434 89 A N 5.270 128.378 122.820 0.481 0.000 2.556 89 A HA 0.772 5.092 4.320 -0.001 0.000 0.294 89 A C -1.595 176.124 177.584 0.225 0.000 1.091 89 A CA -0.701 51.582 52.037 0.410 0.000 0.704 89 A CB 1.202 20.434 19.000 0.387 0.000 1.300 89 A HN 0.667 nan 8.150 nan 0.000 0.406 90 L N 0.606 121.866 121.223 0.063 0.000 2.331 90 L HA 0.848 5.187 4.340 -0.001 0.000 0.275 90 L C 0.471 177.202 176.870 -0.231 0.000 1.022 90 L CA -0.402 54.373 54.840 -0.108 0.000 0.812 90 L CB 1.665 43.656 42.059 -0.113 0.000 1.257 90 L HN 1.015 nan 8.230 nan 0.000 0.435 91 A N 2.155 124.717 122.820 -0.430 0.000 2.593 91 A HA 0.883 5.202 4.320 -0.001 0.000 0.304 91 A C -1.612 175.668 177.584 -0.507 0.000 1.233 91 A CA -0.522 51.139 52.037 -0.627 0.000 0.661 91 A CB 1.913 20.491 19.000 -0.703 0.000 1.338 91 A HN 0.400 nan 8.150 nan 0.000 0.495 92 V N -0.008 119.619 119.914 -0.479 0.000 3.087 92 V HA 0.645 4.765 4.120 -0.001 0.000 0.306 92 V C -0.095 175.873 176.094 -0.209 0.000 1.187 92 V CA 0.198 62.320 62.300 -0.295 0.000 0.999 92 V CB 2.324 34.017 31.823 -0.217 0.000 1.049 92 V HN 1.644 nan 8.190 nan 0.000 0.431 93 T N 2.942 117.418 114.554 -0.129 0.000 2.918 93 T HA 0.245 4.594 4.350 -0.001 0.000 0.302 93 T C 0.960 175.635 174.700 -0.042 0.000 1.045 93 T CA 0.206 62.270 62.100 -0.062 0.000 1.114 93 T CB 1.077 69.927 68.868 -0.030 0.000 0.965 93 T HN 0.757 nan 8.240 nan 0.000 0.540 94 L N 0.764 121.976 121.223 -0.017 0.000 2.017 94 L HA 0.158 4.497 4.340 -0.001 0.000 0.208 94 L C 0.842 177.717 176.870 0.007 0.000 1.073 94 L CA 1.665 56.502 54.840 -0.004 0.000 0.745 94 L CB -1.230 40.836 42.059 0.011 0.000 0.894 94 L HN 0.784 nan 8.230 nan 0.000 0.432 95 E N -0.132 120.080 120.200 0.020 0.000 2.366 95 E HA 0.244 4.594 4.350 -0.001 0.000 0.266 95 E C -0.156 176.472 176.600 0.047 0.000 1.051 95 E CA 0.111 56.532 56.400 0.035 0.000 0.884 95 E CB 0.771 30.500 29.700 0.049 0.000 1.006 95 E HN 0.213 nan 8.360 nan 0.000 0.417 96 S N 1.551 117.280 115.700 0.048 0.000 2.541 96 S HA 0.521 4.990 4.470 -0.001 0.000 0.283 96 S C -0.853 173.800 174.600 0.088 0.000 1.196 96 S CA -0.762 57.476 58.200 0.062 0.000 1.062 96 S CB 0.550 63.759 63.200 0.016 0.000 1.009 96 S HN 0.248 nan 8.310 nan 0.000 0.502 97 V N 4.228 124.234 119.914 0.154 0.000 2.540 97 V HA 0.520 4.640 4.120 -0.001 0.000 0.302 97 V C -0.287 175.905 176.094 0.163 0.000 1.035 97 V CA -0.708 61.702 62.300 0.183 0.000 0.873 97 V CB 1.987 33.965 31.823 0.259 0.000 0.992 97 V HN 0.949 nan 8.190 nan 0.000 0.428 98 T N 6.170 120.780 114.554 0.093 0.000 2.786 98 T HA 0.631 4.981 4.350 -0.001 0.000 0.283 98 T C -0.475 174.279 174.700 0.090 0.000 0.992 98 T CA -0.359 61.775 62.100 0.056 0.000 0.954 98 T CB 0.930 69.794 68.868 -0.007 0.000 0.934 98 T HN 0.334 nan 8.240 nan 0.000 0.440 99 L N 5.531 126.832 121.223 0.130 0.000 2.325 99 L HA 0.524 4.864 4.340 -0.001 0.000 0.278 99 L C -1.889 175.045 176.870 0.107 0.000 1.023 99 L CA -2.358 52.554 54.840 0.119 0.000 0.811 99 L CB 1.871 44.014 42.059 0.139 0.000 1.249 99 L HN 0.350 nan 8.230 nan 0.000 0.431 100 P HA 0.108 nan 4.420 nan 0.000 0.289 100 P C 0.111 177.479 177.300 0.113 0.000 1.299 100 P CA -0.387 62.785 63.100 0.120 0.000 0.766 100 P CB 0.892 32.695 31.700 0.171 0.000 1.226 101 A N 0.116 122.996 122.820 0.100 0.000 2.119 101 A HA -0.106 4.214 4.320 -0.001 0.000 0.217 101 A C 1.104 178.744 177.584 0.094 0.000 1.153 101 A CA 1.550 53.639 52.037 0.087 0.000 0.692 101 A CB -1.135 17.906 19.000 0.068 0.000 0.799 101 A HN 0.636 nan 8.150 nan 0.000 0.458 102 D N -1.834 118.643 120.400 0.130 0.000 2.462 102 D HA 0.345 4.985 4.640 -0.001 0.000 0.221 102 D C -0.225 176.158 176.300 0.139 0.000 1.173 102 D CA -0.220 53.867 54.000 0.144 0.000 0.831 102 D CB -0.051 40.856 40.800 0.178 0.000 1.001 102 D HN 0.213 nan 8.370 nan 0.000 0.499 103 L N 0.430 121.705 121.223 0.088 0.000 2.408 103 L HA 0.593 4.932 4.340 -0.001 0.000 0.268 103 L C -1.393 175.464 176.870 -0.022 0.000 0.986 103 L CA -1.099 53.739 54.840 -0.003 0.000 0.820 103 L CB 2.324 44.338 42.059 -0.075 0.000 1.303 103 L HN -0.109 nan 8.230 nan 0.000 0.411 104 V N 3.429 123.299 119.914 -0.073 0.000 2.815 104 V HA 0.985 5.104 4.120 -0.001 0.000 0.314 104 V C -0.125 175.742 176.094 -0.378 0.000 1.064 104 V CA 0.123 62.269 62.300 -0.256 0.000 0.952 104 V CB 1.965 33.604 31.823 -0.306 0.000 1.020 104 V HN 0.875 nan 8.190 nan 0.000 0.439 105 G N 3.386 111.766 108.800 -0.700 0.000 2.519 105 G HA2 0.675 4.635 3.960 -0.001 0.000 0.307 105 G HA3 0.675 4.635 3.960 -0.001 0.000 0.307 105 G C -2.181 172.048 174.900 -1.118 0.000 1.266 105 G CA -0.638 44.012 45.100 -0.749 0.000 0.970 105 G HN 0.731 nan 8.290 nan 0.000 0.481 106 W N 1.083 122.079 121.300 -0.507 0.000 2.830 106 W HA 0.470 5.130 4.660 -0.000 0.000 0.335 106 W C -0.673 175.623 176.519 -0.372 0.000 1.043 106 W CA -0.828 56.209 57.345 -0.512 0.000 1.239 106 W CB 2.199 31.407 29.460 -0.420 0.000 1.378 106 W HN 0.473 nan 8.180 nan 0.000 0.456 107 L N 4.826 125.990 121.223 -0.097 0.000 2.292 107 L HA 0.498 4.838 4.340 -0.001 0.000 0.284 107 L C -0.286 176.676 176.870 0.153 0.000 1.065 107 L CA 0.456 55.278 54.840 -0.030 0.000 0.806 107 L CB 0.279 42.276 42.059 -0.104 0.000 1.175 107 L HN 0.292 nan 8.230 nan 0.000 0.431 108 D N 3.243 123.707 120.400 0.108 0.000 2.272 108 D HA 0.457 5.097 4.640 -0.001 0.000 0.247 108 D C 0.140 176.516 176.300 0.126 0.000 0.990 108 D CA -0.103 53.977 54.000 0.133 0.000 0.931 108 D CB 1.923 42.767 40.800 0.074 0.000 1.195 108 D HN 0.727 nan 8.370 nan 0.000 0.477 109 G N 0.368 109.243 108.800 0.126 0.000 2.873 109 G HA2 0.380 4.340 3.960 -0.001 0.000 0.170 109 G HA3 0.380 4.340 3.960 -0.001 0.000 0.170 109 G C -0.218 174.718 174.900 0.060 0.000 1.608 109 G CA -0.234 44.924 45.100 0.097 0.000 1.084 109 G HN 0.356 nan 8.290 nan 0.000 0.563 110 R N -1.426 119.098 120.500 0.041 0.000 2.651 110 R HA 0.401 4.740 4.340 -0.001 0.000 0.278 110 R C 0.731 177.038 176.300 0.012 0.000 1.010 110 R CA -0.485 55.630 56.100 0.025 0.000 0.896 110 R CB 1.891 32.204 30.300 0.022 0.000 1.211 110 R HN 0.453 nan 8.270 nan 0.000 0.456 111 S N 0.517 116.222 115.700 0.007 0.000 2.383 111 S HA -0.139 4.331 4.470 -0.001 0.000 0.229 111 S C 1.345 175.944 174.600 -0.002 0.000 1.030 111 S CA 2.024 60.225 58.200 0.001 0.000 1.002 111 S CB 0.031 63.231 63.200 0.000 0.000 0.829 111 S HN 0.646 nan 8.310 nan 0.000 0.467 112 S N 1.253 116.952 115.700 -0.002 0.000 2.399 112 S HA 0.015 4.485 4.470 -0.001 0.000 0.231 112 S C 1.659 176.251 174.600 -0.013 0.000 1.022 112 S CA 1.173 59.369 58.200 -0.006 0.000 0.983 112 S CB -0.312 62.885 63.200 -0.005 0.000 0.803 112 S HN 0.468 nan 8.310 nan 0.000 0.480 113 L N 0.656 121.872 121.223 -0.012 0.000 2.202 113 L HA 0.157 4.496 4.340 -0.001 0.000 0.205 113 L C 2.760 179.618 176.870 -0.020 0.000 1.083 113 L CA 0.717 55.542 54.840 -0.024 0.000 0.790 113 L CB -0.700 41.345 42.059 -0.023 0.000 0.942 113 L HN 0.272 nan 8.230 nan 0.000 0.452 114 A N 0.862 123.676 122.820 -0.010 0.000 1.917 114 A HA -0.232 4.088 4.320 -0.001 0.000 0.219 114 A C 2.296 179.873 177.584 -0.011 0.000 1.182 114 A CA 1.715 53.746 52.037 -0.009 0.000 0.633 114 A CB -0.541 18.455 19.000 -0.008 0.000 0.819 114 A HN 0.358 nan 8.150 nan 0.000 0.448 115 R N -0.814 119.679 120.500 -0.012 0.000 2.339 115 R HA 0.170 4.510 4.340 -0.001 0.000 0.199 115 R C 0.839 177.130 176.300 -0.015 0.000 1.018 115 R CA 0.547 56.641 56.100 -0.011 0.000 1.036 115 R CB -0.213 30.081 30.300 -0.010 0.000 0.899 115 R HN 0.499 nan 8.270 nan 0.000 0.473 116 L N -1.355 119.855 121.223 -0.022 0.000 2.766 116 L HA 0.310 4.649 4.340 -0.001 0.000 0.242 116 L C 1.012 177.861 176.870 -0.034 0.000 1.136 116 L CA 0.144 54.966 54.840 -0.029 0.000 0.933 116 L CB 0.885 42.921 42.059 -0.039 0.000 1.241 116 L HN 0.367 nan 8.230 nan 0.000 0.522 117 G N 0.911 109.697 108.800 -0.024 0.000 2.176 117 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.232 117 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.232 117 G C -0.136 174.753 174.900 -0.018 0.000 0.986 117 G CA -0.191 44.898 45.100 -0.017 0.000 0.643 117 G HN 0.117 nan 8.290 nan 0.000 0.522 118 L N 2.323 123.527 121.223 -0.032 0.000 2.342 118 L HA 0.713 5.053 4.340 -0.001 0.000 0.285 118 L C 0.740 177.627 176.870 0.028 0.000 1.095 118 L CA -0.315 54.505 54.840 -0.034 0.000 0.843 118 L CB 0.170 42.169 42.059 -0.100 0.000 1.201 118 L HN 0.253 nan 8.230 nan 0.000 0.445 119 M N 5.129 124.782 119.600 0.088 0.000 2.216 119 M HA 0.195 4.675 4.480 -0.001 0.000 0.356 119 M C 1.004 177.440 176.300 0.226 0.000 1.205 119 M CA -0.321 55.033 55.300 0.090 0.000 1.122 119 M CB 1.401 34.055 32.600 0.089 0.000 1.571 119 M HN 0.560 nan 8.290 nan 0.000 0.464 120 V N -0.224 119.802 119.914 0.187 0.000 3.578 120 V HA 0.269 4.388 4.120 -0.001 0.000 0.290 120 V C -0.363 175.829 176.094 0.164 0.000 1.376 120 V CA 0.374 62.862 62.300 0.313 0.000 1.083 120 V CB -1.159 30.854 31.823 0.316 0.000 0.911 120 V HN 1.036 nan 8.190 nan 0.000 0.433 121 H N -2.872 116.232 119.070 0.057 0.000 3.042 121 H HA 0.747 5.303 4.556 -0.000 0.000 0.346 121 H C -1.728 173.606 175.328 0.010 0.000 1.294 121 H CA -0.913 55.133 56.048 -0.002 0.000 1.141 121 H CB 1.727 31.480 29.762 -0.015 0.000 1.872 121 H HN -0.131 nan 8.280 nan 0.000 0.541 122 V N 2.986 122.950 119.914 0.084 0.000 2.239 122 V HA 0.190 4.310 4.120 -0.001 0.000 0.267 122 V C 0.346 176.504 176.094 0.106 0.000 1.056 122 V CA -0.023 62.287 62.300 0.016 0.000 0.830 122 V CB 0.117 31.942 31.823 0.003 0.000 1.090 122 V HN 1.257 nan 8.190 nan 0.000 0.459 123 T N 1.295 115.938 114.554 0.148 0.000 3.318 123 T HA -0.182 4.168 4.350 -0.001 0.000 0.413 123 T C 0.067 174.878 174.700 0.185 0.000 0.771 123 T CA 0.918 63.135 62.100 0.195 0.000 2.056 123 T CB -1.165 67.745 68.868 0.070 0.000 1.684 123 T HN 1.925 nan 8.240 nan 0.000 0.610 124 A N 1.856 124.815 122.820 0.230 0.000 2.626 124 A HA 0.653 4.973 4.320 -0.001 0.000 0.293 124 A C 0.059 177.598 177.584 -0.075 0.000 1.111 124 A CA -0.188 51.890 52.037 0.068 0.000 0.874 124 A CB 0.263 19.271 19.000 0.013 0.000 1.451 124 A HN 1.275 nan 8.150 nan 0.000 0.396 125 H N -0.279 118.584 119.070 -0.344 0.000 3.052 125 H HA 0.451 5.007 4.556 -0.000 0.000 0.257 125 H C 0.356 175.503 175.328 -0.301 0.000 1.193 125 H CA -0.340 55.407 56.048 -0.502 0.000 1.072 125 H CB 0.284 29.463 29.762 -0.972 0.000 1.685 125 H HN 0.452 nan 8.280 nan 0.000 0.630 126 R N 1.838 122.042 120.500 -0.493 0.000 2.265 126 R HA 0.248 4.587 4.340 -0.001 0.000 0.314 126 R C -0.868 174.966 176.300 -0.778 0.000 1.053 126 R CA -0.687 54.898 56.100 -0.857 0.000 0.931 126 R CB 0.577 30.444 30.300 -0.723 0.000 1.024 126 R HN 0.262 nan 8.270 nan 0.000 0.457 127 I N 4.506 124.561 120.570 -0.858 0.000 2.328 127 I HA 0.205 4.375 4.170 -0.001 0.000 0.287 127 I C 0.084 175.860 176.117 -0.569 0.000 1.012 127 I CA -0.614 60.230 61.300 -0.761 0.000 1.195 127 I CB 1.061 38.678 38.000 -0.639 0.000 1.350 127 I HN 0.539 nan 8.210 nan 0.000 0.464 128 D N 8.221 128.346 120.400 -0.459 0.000 2.357 128 D HA 0.193 4.833 4.640 -0.001 0.000 0.242 128 D C -2.156 174.119 176.300 -0.041 0.000 1.153 128 D CA -0.850 53.008 54.000 -0.237 0.000 0.918 128 D CB 1.041 41.760 40.800 -0.135 0.000 1.181 128 D HN 0.261 nan 8.370 nan 0.000 0.435 129 P HA 0.018 nan 4.420 nan 0.000 0.263 129 P C 0.678 178.063 177.300 0.142 0.000 1.195 129 P CA 0.328 63.467 63.100 0.066 0.000 0.762 129 P CB 0.560 32.292 31.700 0.054 0.000 0.799 130 G N 2.301 111.191 108.800 0.151 0.000 2.175 130 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.244 130 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.244 130 G C -0.100 174.925 174.900 0.208 0.000 0.982 130 G CA -0.408 44.788 45.100 0.160 0.000 0.641 130 G HN 0.618 nan 8.290 nan 0.000 0.527 131 W N 1.284 122.600 121.300 0.026 0.000 2.181 131 W HA 0.617 5.277 4.660 -0.000 0.000 0.335 131 W C -0.278 176.244 176.519 0.005 0.000 1.310 131 W CA 0.607 57.939 57.345 -0.023 0.000 1.226 131 W CB 1.362 30.723 29.460 -0.165 0.000 1.155 131 W HN 0.349 nan 8.180 nan 0.000 0.565 132 S N 4.133 119.221 115.700 -1.020 0.000 2.737 132 S HA 0.643 5.113 4.470 -0.001 0.000 0.269 132 S C -0.435 173.656 174.600 -0.850 0.000 1.150 132 S CA 0.337 58.136 58.200 -0.668 0.000 1.077 132 S CB 0.181 63.187 63.200 -0.324 0.000 1.075 132 S HN 1.094 nan 8.310 nan 0.000 0.476 133 G N 2.152 110.634 108.800 -0.530 0.000 2.368 133 G HA2 0.205 4.164 3.960 -0.001 0.000 0.302 133 G HA3 0.205 4.164 3.960 -0.001 0.000 0.302 133 G C -0.782 174.199 174.900 0.136 0.000 1.329 133 G CA -0.448 44.500 45.100 -0.252 0.000 0.935 133 G HN 0.842 nan 8.290 nan 0.000 0.590 134 C N -0.116 119.256 119.300 0.121 0.000 2.657 134 C HA 0.578 5.038 4.460 -0.001 0.000 0.404 134 C C 1.067 176.210 174.990 0.255 0.000 1.291 134 C CA -0.097 59.009 59.018 0.146 0.000 2.218 134 C CB -0.491 27.276 27.740 0.045 0.000 2.687 134 C HN 0.509 nan 8.230 nan 0.000 0.634 135 I N 2.248 122.887 120.570 0.115 0.000 2.353 135 I HA 0.259 4.429 4.170 -0.001 0.000 0.293 135 I C -0.100 175.944 176.117 -0.122 0.000 0.992 135 I CA -0.144 61.136 61.300 -0.033 0.000 1.268 135 I CB 0.973 38.888 38.000 -0.142 0.000 1.387 135 I HN 0.310 nan 8.210 nan 0.000 0.478 136 V N 7.584 127.388 119.914 -0.183 0.000 2.461 136 V HA 0.260 4.380 4.120 -0.001 0.000 0.275 136 V C 0.229 176.146 176.094 -0.295 0.000 1.047 136 V CA -0.357 61.803 62.300 -0.234 0.000 0.955 136 V CB 1.138 32.825 31.823 -0.226 0.000 0.988 136 V HN 0.440 nan 8.190 nan 0.000 0.471 137 L N 4.569 125.564 121.223 -0.380 0.000 2.309 137 L HA 0.728 5.067 4.340 -0.001 0.000 0.282 137 L C 0.384 176.959 176.870 -0.491 0.000 1.036 137 L CA -0.463 54.080 54.840 -0.496 0.000 0.806 137 L CB 1.479 43.049 42.059 -0.814 0.000 1.220 137 L HN 0.671 nan 8.230 nan 0.000 0.429 138 A N 4.139 126.775 122.820 -0.307 0.000 2.412 138 A HA 0.587 4.907 4.320 -0.001 0.000 0.334 138 A C -0.712 176.860 177.584 -0.020 0.000 1.419 138 A CA -0.334 51.630 52.037 -0.123 0.000 0.930 138 A CB -0.211 18.780 19.000 -0.014 0.000 1.149 138 A HN 0.573 nan 8.150 nan 0.000 0.515 139 F N 1.460 121.467 119.950 0.095 0.000 2.396 139 F HA 0.455 4.982 4.527 -0.000 0.000 0.343 139 F C -0.053 175.865 175.800 0.197 0.000 1.104 139 F CA -0.347 57.718 58.000 0.108 0.000 1.161 139 F CB 1.151 40.196 39.000 0.076 0.000 1.146 139 F HN 0.613 nan 8.300 nan 0.000 0.522 140 Y N 3.388 123.841 120.300 0.255 0.000 2.421 140 Y HA 0.310 4.860 4.550 -0.001 0.000 0.339 140 Y C -1.172 174.786 175.900 0.095 0.000 0.996 140 Y CA -1.351 56.837 58.100 0.147 0.000 1.046 140 Y CB 1.294 39.802 38.460 0.079 0.000 1.226 140 Y HN 0.526 nan 8.280 nan 0.000 0.445 141 N N 2.626 120.972 118.700 -0.589 0.000 2.501 141 N HA 0.167 4.907 4.740 -0.001 0.000 0.245 141 N C -0.286 174.890 175.510 -0.557 0.000 0.974 141 N CA 0.113 52.926 53.050 -0.396 0.000 0.941 141 N CB 1.186 39.538 38.487 -0.224 0.000 1.122 141 N HN 0.600 nan 8.380 nan 0.000 0.507 142 S N 0.946 116.511 115.700 -0.224 0.000 2.577 142 S HA 0.301 4.771 4.470 -0.001 0.000 0.219 142 S C 0.960 175.552 174.600 -0.013 0.000 0.962 142 S CA -0.317 57.873 58.200 -0.017 0.000 0.921 142 S CB -0.042 63.287 63.200 0.215 0.000 0.789 142 S HN 0.454 nan 8.310 nan 0.000 0.497 143 G N 1.149 109.916 108.800 -0.054 0.000 2.531 143 G HA2 0.426 4.386 3.960 -0.001 0.000 0.281 143 G HA3 0.426 4.386 3.960 -0.001 0.000 0.281 143 G C 0.390 175.273 174.900 -0.028 0.000 1.382 143 G CA -0.727 44.354 45.100 -0.031 0.000 1.045 143 G HN 0.194 nan 8.290 nan 0.000 0.533 144 K N -1.222 119.167 120.400 -0.019 0.000 2.354 144 K HA 0.263 4.583 4.320 -0.001 0.000 0.194 144 K C -0.240 176.356 176.600 -0.007 0.000 1.038 144 K CA 0.103 56.385 56.287 -0.009 0.000 1.052 144 K CB 0.422 32.919 32.500 -0.004 0.000 0.861 144 K HN 0.110 nan 8.250 nan 0.000 0.535 145 L N 1.438 122.650 121.223 -0.018 0.000 2.381 145 L HA 0.359 4.698 4.340 -0.001 0.000 0.268 145 L C -2.598 174.247 176.870 -0.041 0.000 0.997 145 L CA -2.207 52.623 54.840 -0.017 0.000 0.818 145 L CB 1.901 43.949 42.059 -0.019 0.000 1.310 145 L HN -0.186 nan 8.230 nan 0.000 0.416 146 P HA 0.157 nan 4.420 nan 0.000 0.266 146 P C -1.210 176.023 177.300 -0.111 0.000 1.195 146 P CA 0.122 63.125 63.100 -0.161 0.000 0.768 146 P CB 0.363 31.892 31.700 -0.287 0.000 0.838 147 L N 1.716 122.862 121.223 -0.130 0.000 2.341 147 L HA 0.652 4.992 4.340 -0.001 0.000 0.278 147 L C 0.244 177.033 176.870 -0.135 0.000 1.005 147 L CA -1.082 53.694 54.840 -0.107 0.000 0.818 147 L CB 1.932 43.917 42.059 -0.124 0.000 1.259 147 L HN 0.288 nan 8.230 nan 0.000 0.418 148 A N 5.250 127.981 122.820 -0.147 0.000 2.279 148 A HA 0.681 5.000 4.320 -0.001 0.000 0.306 148 A C -0.449 177.002 177.584 -0.222 0.000 1.300 148 A CA -0.396 51.453 52.037 -0.313 0.000 0.925 148 A CB 0.018 18.850 19.000 -0.280 0.000 1.152 148 A HN 0.649 nan 8.150 nan 0.000 0.544 149 L N 3.179 124.276 121.223 -0.209 0.000 2.282 149 L HA 0.574 4.914 4.340 -0.001 0.000 0.288 149 L C 0.306 177.143 176.870 -0.056 0.000 1.033 149 L CA -0.408 54.374 54.840 -0.097 0.000 0.807 149 L CB 1.116 43.148 42.059 -0.045 0.000 1.209 149 L HN 0.702 nan 8.230 nan 0.000 0.423 150 R N 2.856 123.354 120.500 -0.003 0.000 2.637 150 R HA 0.480 4.820 4.340 -0.001 0.000 0.291 150 R C -2.561 173.799 176.300 0.099 0.000 0.963 150 R CA -2.018 54.100 56.100 0.029 0.000 0.901 150 R CB 1.807 32.104 30.300 -0.004 0.000 1.160 150 R HN 0.303 nan 8.270 nan 0.000 0.457 151 P HA -0.024 nan 4.420 nan 0.000 0.265 151 P C 0.615 177.962 177.300 0.077 0.000 1.193 151 P CA 0.902 64.082 63.100 0.132 0.000 0.765 151 P CB 0.611 32.391 31.700 0.133 0.000 0.823 152 G N 1.926 110.765 108.800 0.065 0.000 2.195 152 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.246 152 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.246 152 G C 0.215 175.140 174.900 0.042 0.000 0.984 152 G CA 0.243 45.371 45.100 0.046 0.000 0.633 152 G HN 0.680 nan 8.290 nan 0.000 0.525 153 M N 0.681 120.309 119.600 0.046 0.000 2.248 153 M HA 0.613 5.093 4.480 -0.001 0.000 0.337 153 M C 0.526 176.850 176.300 0.040 0.000 1.121 153 M CA -0.171 55.150 55.300 0.035 0.000 1.155 153 M CB 0.544 33.159 32.600 0.025 0.000 1.514 153 M HN 0.011 nan 8.290 nan 0.000 0.452 154 L N 3.343 124.586 121.223 0.032 0.000 2.500 154 L HA 0.059 4.399 4.340 -0.001 0.000 0.272 154 L C 0.611 177.506 176.870 0.042 0.000 1.149 154 L CA 0.025 54.887 54.840 0.036 0.000 0.897 154 L CB 0.528 42.604 42.059 0.028 0.000 1.178 154 L HN 0.864 nan 8.230 nan 0.000 0.473 155 I N 1.686 122.293 120.570 0.062 0.000 4.288 155 I HA 0.388 4.557 4.170 -0.001 0.000 0.331 155 I C 0.691 176.869 176.117 0.101 0.000 1.322 155 I CA 0.273 61.629 61.300 0.093 0.000 1.149 155 I CB 0.757 38.855 38.000 0.163 0.000 1.112 155 I HN 0.598 nan 8.210 nan 0.000 0.403 156 G N 0.028 108.871 108.800 0.073 0.000 2.427 156 G HA2 0.716 4.675 3.960 -0.001 0.000 0.306 156 G HA3 0.716 4.675 3.960 -0.001 0.000 0.306 156 G C -1.926 172.999 174.900 0.041 0.000 1.280 156 G CA -0.049 45.090 45.100 0.066 0.000 0.837 156 G HN 0.362 nan 8.290 nan 0.000 0.482 157 A N -1.077 121.760 122.820 0.027 0.000 2.606 157 A HA 0.847 5.167 4.320 -0.001 0.000 0.293 157 A C -1.590 175.967 177.584 -0.046 0.000 1.082 157 A CA -0.539 51.501 52.037 0.004 0.000 0.685 157 A CB 1.393 20.400 19.000 0.013 0.000 1.284 157 A HN 1.071 nan 8.150 nan 0.000 0.408 158 L N 1.556 122.717 121.223 -0.102 0.000 2.362 158 L HA 0.683 5.023 4.340 -0.001 0.000 0.275 158 L C 0.343 176.962 176.870 -0.418 0.000 0.998 158 L CA -0.590 54.068 54.840 -0.303 0.000 0.820 158 L CB 2.258 44.078 42.059 -0.397 0.000 1.270 158 L HN 0.854 nan 8.230 nan 0.000 0.415 159 S N 1.448 116.857 115.700 -0.485 0.000 2.578 159 S HA 0.821 5.290 4.470 -0.001 0.000 0.301 159 S C -0.932 173.256 174.600 -0.686 0.000 1.091 159 S CA -0.600 57.363 58.200 -0.395 0.000 1.032 159 S CB 1.504 64.646 63.200 -0.097 0.000 1.064 159 S HN 0.282 nan 8.310 nan 0.000 0.508 160 F N 0.292 120.224 119.950 -0.030 0.000 2.551 160 F HA 0.630 5.157 4.527 -0.000 0.000 0.316 160 F C 0.238 175.985 175.800 -0.088 0.000 1.089 160 F CA -0.645 57.290 58.000 -0.110 0.000 0.915 160 F CB 2.105 40.955 39.000 -0.251 0.000 1.186 160 F HN 0.761 nan 8.300 nan 0.000 0.456 161 E N 3.657 123.919 120.200 0.103 0.000 2.244 161 E HA 0.429 4.778 4.350 -0.001 0.000 0.260 161 E C -2.855 173.753 176.600 0.013 0.000 0.884 161 E CA -2.530 53.922 56.400 0.088 0.000 0.777 161 E CB 2.096 31.947 29.700 0.251 0.000 1.197 161 E HN 0.181 nan 8.360 nan 0.000 0.416 162 P HA 0.034 nan 4.420 nan 0.000 0.269 162 P C -0.595 176.747 177.300 0.070 0.000 1.209 162 P CA 0.114 63.224 63.100 0.016 0.000 0.776 162 P CB 0.579 32.328 31.700 0.080 0.000 0.876 163 L N 1.368 122.642 121.223 0.085 0.000 2.439 163 L HA 0.188 4.528 4.340 -0.001 0.000 0.259 163 L C 1.862 178.781 176.870 0.082 0.000 1.129 163 L CA -0.208 54.680 54.840 0.081 0.000 0.803 163 L CB 0.711 42.815 42.059 0.073 0.000 1.161 163 L HN 0.438 nan 8.230 nan 0.000 0.462 164 S N -0.538 115.203 115.700 0.069 0.000 2.419 164 S HA 0.015 4.485 4.470 -0.001 0.000 0.233 164 S C 0.671 175.307 174.600 0.061 0.000 1.016 164 S CA 0.571 58.807 58.200 0.061 0.000 0.974 164 S CB -0.248 62.982 63.200 0.050 0.000 0.786 164 S HN 0.870 nan 8.310 nan 0.000 0.492 165 G N 0.656 109.494 108.800 0.063 0.000 2.600 165 G HA2 0.555 4.515 3.960 -0.001 0.000 0.293 165 G HA3 0.555 4.515 3.960 -0.001 0.000 0.293 165 G C -3.497 171.443 174.900 0.066 0.000 1.408 165 G CA -1.374 43.762 45.100 0.061 0.000 0.782 165 G HN 0.046 nan 8.290 nan 0.000 0.482 166 P HA 0.386 nan 4.420 nan 0.000 0.267 166 P C 0.323 177.655 177.300 0.053 0.000 1.209 166 P CA 0.166 63.303 63.100 0.062 0.000 0.763 166 P CB 0.880 32.610 31.700 0.051 0.000 0.816 167 A N 3.677 126.530 122.820 0.056 0.000 2.531 167 A HA 0.083 4.402 4.320 -0.001 0.000 0.236 167 A C 1.500 179.110 177.584 0.042 0.000 1.062 167 A CA -0.141 51.925 52.037 0.049 0.000 0.760 167 A CB -0.144 18.889 19.000 0.055 0.000 0.995 167 A HN 0.415 nan 8.150 nan 0.000 0.501 168 V N 2.333 122.268 119.914 0.035 0.000 2.878 168 V HA 0.006 4.126 4.120 -0.001 0.000 0.250 168 V C 1.285 177.393 176.094 0.024 0.000 1.075 168 V CA 1.524 63.840 62.300 0.027 0.000 1.096 168 V CB -0.643 31.193 31.823 0.022 0.000 0.724 168 V HN 0.780 nan 8.190 nan 0.000 0.467 169 R N 0.946 121.463 120.500 0.029 0.000 2.651 169 R HA 0.305 4.644 4.340 -0.001 0.000 0.282 169 R C -2.572 173.755 176.300 0.046 0.000 1.565 169 R CA -1.306 54.809 56.100 0.024 0.000 1.661 169 R CB 0.849 31.159 30.300 0.017 0.000 1.189 169 R HN 0.353 nan 8.270 nan 0.000 0.621 170 P HA -0.066 nan 4.420 nan 0.000 0.274 170 P C 0.140 177.513 177.300 0.122 0.000 1.256 170 P CA -0.313 62.848 63.100 0.101 0.000 0.795 170 P CB 0.843 32.597 31.700 0.090 0.000 1.038 171 Y N 1.551 121.887 120.300 0.060 0.000 2.224 171 Y HA -0.228 4.322 4.550 -0.001 0.000 0.289 171 Y C 2.265 178.194 175.900 0.049 0.000 1.146 171 Y CA 2.314 60.464 58.100 0.084 0.000 1.182 171 Y CB -0.484 38.081 38.460 0.176 0.000 0.983 171 Y HN 0.383 nan 8.280 nan 0.000 0.524 172 N N -0.093 118.677 118.700 0.118 0.000 2.453 172 N HA -0.137 4.602 4.740 -0.001 0.000 0.183 172 N C 1.153 176.637 175.510 -0.043 0.000 1.041 172 N CA 1.088 54.147 53.050 0.016 0.000 0.900 172 N CB -0.325 38.174 38.487 0.020 0.000 0.961 172 N HN 0.361 nan 8.380 nan 0.000 0.443 173 R N 0.035 120.511 120.500 -0.041 0.000 2.335 173 R HA 0.212 4.552 4.340 -0.001 0.000 0.210 173 R C 0.177 176.431 176.300 -0.076 0.000 0.892 173 R CA -0.268 55.804 56.100 -0.048 0.000 1.048 173 R CB 0.487 30.775 30.300 -0.020 0.000 1.067 173 R HN 0.178 nan 8.270 nan 0.000 0.524 174 R N 2.484 122.911 120.500 -0.121 0.000 2.343 174 R HA -0.025 4.315 4.340 -0.001 0.000 0.326 174 R C 1.267 177.467 176.300 -0.166 0.000 1.055 174 R CA 0.102 56.115 56.100 -0.145 0.000 0.961 174 R CB 0.506 30.679 30.300 -0.212 0.000 0.978 174 R HN 0.359 nan 8.270 nan 0.000 0.443 175 E N 2.465 122.598 120.200 -0.111 0.000 2.204 175 E HA -0.199 4.151 4.350 -0.001 0.000 0.194 175 E C 0.336 176.869 176.600 -0.112 0.000 0.989 175 E CA 1.447 57.787 56.400 -0.100 0.000 0.824 175 E CB 0.166 29.826 29.700 -0.068 0.000 0.756 175 E HN 0.604 nan 8.360 nan 0.000 0.477 176 D N 0.908 121.239 120.400 -0.116 0.000 2.368 176 D HA 0.152 4.791 4.640 -0.001 0.000 0.218 176 D C 0.115 176.323 176.300 -0.153 0.000 1.112 176 D CA -0.076 53.858 54.000 -0.110 0.000 0.834 176 D CB 0.099 40.856 40.800 -0.070 0.000 0.953 176 D HN 0.267 nan 8.370 nan 0.000 0.505 177 A N 0.957 123.623 122.820 -0.257 0.000 2.546 177 A HA 0.077 4.397 4.320 -0.001 0.000 0.243 177 A C 1.178 178.617 177.584 -0.242 0.000 1.063 177 A CA -0.108 51.686 52.037 -0.405 0.000 0.757 177 A CB 0.419 18.795 19.000 -1.040 0.000 0.991 177 A HN 0.130 nan 8.150 nan 0.000 0.503 178 K N 1.171 121.460 120.400 -0.184 0.000 2.137 178 K HA -0.002 4.317 4.320 -0.001 0.000 0.202 178 K C -0.183 176.164 176.600 -0.422 0.000 1.052 178 K CA 1.429 57.449 56.287 -0.445 0.000 0.961 178 K CB 0.050 32.009 32.500 -0.901 0.000 0.741 178 K HN 0.835 nan 8.250 nan 0.000 0.452 179 Y N 0.882 121.387 120.300 0.341 0.000 2.751 179 Y HA 0.258 4.808 4.550 -0.001 0.000 0.289 179 Y C -0.238 175.860 175.900 0.331 0.000 1.110 179 Y CA -0.837 57.481 58.100 0.364 0.000 1.251 179 Y CB 0.289 39.010 38.460 0.435 0.000 1.178 179 Y HN -0.239 nan 8.280 nan 0.000 0.540 180 R N 1.344 122.011 120.500 0.277 0.000 2.590 180 R HA 0.031 4.371 4.340 -0.001 0.000 0.274 180 R C -0.020 176.251 176.300 -0.047 0.000 1.061 180 R CA -0.195 55.932 56.100 0.045 0.000 1.081 180 R CB 0.056 30.347 30.300 -0.015 0.000 0.984 180 R HN 0.308 nan 8.270 nan 0.000 0.448 181 N N 2.362 120.958 118.700 -0.173 0.000 2.652 181 N HA -0.226 4.514 4.740 -0.001 0.000 0.281 181 N C -0.853 174.631 175.510 -0.043 0.000 1.084 181 N CA 0.914 53.885 53.050 -0.132 0.000 0.775 181 N CB -0.664 37.769 38.487 -0.090 0.000 0.923 181 N HN 0.595 nan 8.380 nan 0.000 0.558 182 Q N 0.912 120.698 119.800 -0.023 0.000 2.303 182 Q HA 0.202 4.542 4.340 -0.001 0.000 0.257 182 Q C 0.193 176.214 176.000 0.035 0.000 0.941 182 Q CA -0.485 55.368 55.803 0.083 0.000 0.931 182 Q CB 0.838 29.719 28.738 0.239 0.000 1.215 182 Q HN 0.259 nan 8.270 nan 0.000 0.437 183 Q N 2.694 122.508 119.800 0.023 0.000 2.217 183 Q HA 0.316 4.655 4.340 -0.001 0.000 0.217 183 Q C 0.183 176.178 176.000 -0.008 0.000 0.844 183 Q CA 0.596 56.399 55.803 -0.000 0.000 0.957 183 Q CB 1.832 30.567 28.738 -0.006 0.000 1.127 183 Q HN 0.791 nan 8.270 nan 0.000 0.503 184 G N 0.481 109.275 108.800 -0.011 0.000 2.677 184 G HA2 0.491 4.450 3.960 -0.001 0.000 0.283 184 G HA3 0.491 4.450 3.960 -0.001 0.000 0.283 184 G C -1.457 173.402 174.900 -0.068 0.000 1.221 184 G CA -0.165 44.910 45.100 -0.042 0.000 0.851 184 G HN 0.028 nan 8.290 nan 0.000 0.504 185 A N 0.555 123.317 122.820 -0.096 0.000 3.004 185 A HA 0.571 4.891 4.320 -0.001 0.000 0.286 185 A C 0.153 177.691 177.584 -0.076 0.000 1.632 185 A CA -0.224 51.734 52.037 -0.131 0.000 1.339 185 A CB -0.669 18.222 19.000 -0.182 0.000 1.136 185 A HN 0.869 nan 8.150 nan 0.000 0.577 186 V N 2.238 122.127 119.914 -0.042 0.000 2.521 186 V HA 0.320 4.440 4.120 -0.001 0.000 0.286 186 V C 1.183 177.287 176.094 0.016 0.000 1.034 186 V CA 0.163 62.475 62.300 0.020 0.000 1.045 186 V CB 0.389 32.275 31.823 0.104 0.000 0.974 186 V HN 0.888 nan 8.190 nan 0.000 0.480 187 A N 4.420 127.259 122.820 0.032 0.000 2.366 187 A HA 0.372 4.692 4.320 -0.001 0.000 0.250 187 A C 0.877 178.546 177.584 0.141 0.000 1.099 187 A CA 0.091 52.153 52.037 0.041 0.000 0.794 187 A CB 0.149 19.159 19.000 0.015 0.000 1.056 187 A HN 0.916 nan 8.150 nan 0.000 0.499 188 S N -0.742 115.047 115.700 0.147 0.000 2.593 188 S HA 0.028 4.498 4.470 -0.001 0.000 0.300 188 S C 0.739 175.462 174.600 0.204 0.000 1.267 188 S CA 0.222 58.550 58.200 0.214 0.000 1.065 188 S CB -0.205 63.097 63.200 0.171 0.000 0.807 188 S HN 0.531 nan 8.310 nan 0.000 0.499 189 R N 3.874 124.522 120.500 0.247 0.000 2.791 189 R HA 0.247 4.587 4.340 -0.001 0.000 0.357 189 R C 1.059 177.377 176.300 0.029 0.000 1.173 189 R CA -0.310 55.828 56.100 0.064 0.000 1.060 189 R CB -0.083 30.157 30.300 -0.101 0.000 1.406 189 R HN 0.623 nan 8.270 nan 0.000 0.580 190 I N 2.333 122.951 120.570 0.080 0.000 2.454 190 I HA -0.271 3.899 4.170 -0.001 0.000 0.254 190 I C 1.696 177.828 176.117 0.025 0.000 1.156 190 I CA 1.605 62.941 61.300 0.061 0.000 1.433 190 I CB -0.022 38.024 38.000 0.075 0.000 1.082 190 I HN 0.283 nan 8.210 nan 0.000 0.432 191 D N 0.188 120.597 120.400 0.015 0.000 2.351 191 D HA -0.238 4.402 4.640 -0.001 0.000 0.216 191 D C 1.569 177.861 176.300 -0.013 0.000 0.968 191 D CA 1.033 55.032 54.000 -0.000 0.000 0.899 191 D CB -0.526 40.271 40.800 -0.004 0.000 0.907 191 D HN 0.397 nan 8.370 nan 0.000 0.514 192 K N 0.089 120.473 120.400 -0.026 0.000 2.444 192 K HA 0.035 4.355 4.320 -0.001 0.000 0.193 192 K C 0.309 176.888 176.600 -0.035 0.000 1.024 192 K CA -0.369 55.893 56.287 -0.042 0.000 1.077 192 K CB 0.335 32.788 32.500 -0.077 0.000 0.833 192 K HN 0.053 nan 8.250 nan 0.000 0.517 193 D N 0.000 120.390 120.400 -0.017 0.000 6.856 193 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 193 D CA 0.000 53.996 54.000 -0.007 0.000 0.868 193 D CB 0.000 40.806 40.800 0.010 0.000 0.688 193 D HN 0.000 nan 8.370 nan 0.000 0.683