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 1vs5_1_C DATA FIRST_RESID 1 DATA SEQUENCE GQKVHPNGIR LGIVKPWNST WFANTKEFAD NLDSDFKVRQ YLTKELAKAS DATA SEQUENCE VSRIVIERPA KSIRVTIHTA RPGIVIGKKG EDVEKLRKVV ADIAGVPAQI DATA SEQUENCE NIAEVRKPEL DAKLVADSIT SQLERRVMFR RAMKRAVQNA MRLGAKGIKV DATA SEQUENCE EVSGRLGGAE IARTEWYREG RVPLHTLRAD IDYNTSEAHT TYGVIGVKVW DATA SEQUENCE IFKGEI 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.919 174.900 0.032 0.000 0.946 1 G CA 0.000 45.126 45.100 0.043 0.000 0.502 2 Q N -0.036 119.784 119.800 0.032 0.000 2.429 2 Q HA 0.207 4.547 4.340 -0.000 0.000 0.201 2 Q C -1.061 174.943 176.000 0.007 0.000 0.599 2 Q CA -0.742 55.072 55.803 0.018 0.000 1.049 2 Q CB 0.052 28.800 28.738 0.016 0.000 1.424 2 Q HN 0.277 nan 8.270 nan 0.000 0.334 3 K N 0.928 121.335 120.400 0.011 0.000 2.468 3 K HA 0.500 4.820 4.320 -0.000 0.000 0.252 3 K C -1.062 175.536 176.600 -0.003 0.000 0.932 3 K CA -0.769 55.509 56.287 -0.015 0.000 0.794 3 K CB 3.088 35.585 32.500 -0.005 0.000 1.241 3 K HN 0.124 nan 8.250 nan 0.000 0.428 4 V N 2.428 122.320 119.914 -0.037 0.000 2.607 4 V HA 0.120 4.240 4.120 -0.000 0.000 0.289 4 V C -0.244 175.858 176.094 0.014 0.000 1.053 4 V CA -0.250 62.050 62.300 -0.001 0.000 0.996 4 V CB 0.711 32.517 31.823 -0.028 0.000 0.995 4 V HN 0.744 nan 8.190 nan 0.000 0.476 5 H N 9.098 128.154 119.070 -0.023 0.000 3.184 5 H HA 0.171 4.727 4.556 -0.000 0.000 0.274 5 H C -1.559 173.752 175.328 -0.028 0.000 0.962 5 H CA -1.097 54.941 56.048 -0.017 0.000 1.441 5 H CB 0.927 30.724 29.762 0.058 0.000 1.518 5 H HN 0.490 nan 8.280 nan 0.000 0.539 6 P HA -0.121 nan 4.420 nan 0.000 0.236 6 P C 0.018 177.233 177.300 -0.143 0.000 1.172 6 P CA 0.894 63.871 63.100 -0.206 0.000 0.759 6 P CB 0.597 32.202 31.700 -0.159 0.000 0.843 7 N N -0.165 118.397 118.700 -0.230 0.000 2.684 7 N HA 0.051 4.791 4.740 -0.000 0.000 0.220 7 N C 2.075 177.659 175.510 0.123 0.000 1.037 7 N CA 1.197 54.238 53.050 -0.015 0.000 0.975 7 N CB -1.192 37.326 38.487 0.051 0.000 1.426 7 N HN 0.013 nan 8.380 nan 0.000 0.450 8 G N 1.035 110.063 108.800 0.380 0.000 2.432 8 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.219 8 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.219 8 G C 1.430 176.401 174.900 0.118 0.000 1.135 8 G CA 0.543 45.791 45.100 0.246 0.000 0.767 8 G HN 0.270 nan 8.290 nan 0.000 0.550 9 I N 0.200 120.825 120.570 0.093 0.000 2.567 9 I HA 0.004 4.174 4.170 -0.000 0.000 0.257 9 I C 2.241 178.361 176.117 0.005 0.000 1.184 9 I CA 0.793 62.116 61.300 0.038 0.000 1.451 9 I CB 0.018 38.022 38.000 0.007 0.000 1.089 9 I HN 0.067 nan 8.210 nan 0.000 0.441 10 R N -0.939 119.552 120.500 -0.015 0.000 2.437 10 R HA 0.276 4.616 4.340 -0.000 0.000 0.257 10 R C 1.797 178.015 176.300 -0.137 0.000 0.927 10 R CA -0.104 55.963 56.100 -0.056 0.000 1.078 10 R CB 0.012 30.285 30.300 -0.045 0.000 1.161 10 R HN 0.295 nan 8.270 nan 0.000 0.529 11 L N 0.236 121.362 121.223 -0.163 0.000 2.351 11 L HA -0.165 4.175 4.340 -0.000 0.000 0.220 11 L C 2.138 178.650 176.870 -0.597 0.000 1.127 11 L CA 1.455 56.039 54.840 -0.427 0.000 0.786 11 L CB -0.367 41.514 42.059 -0.295 0.000 0.914 11 L HN 0.381 nan 8.230 nan 0.000 0.443 12 G N -0.372 108.267 108.800 -0.269 0.000 2.408 12 G HA2 0.034 3.994 3.960 -0.000 0.000 0.213 12 G HA3 0.034 3.994 3.960 -0.000 0.000 0.213 12 G C 0.785 175.581 174.900 -0.174 0.000 1.177 12 G CA 0.159 45.148 45.100 -0.186 0.000 0.802 12 G HN 0.075 nan 8.290 nan 0.000 0.533 13 I N 0.315 120.807 120.570 -0.131 0.000 2.646 13 I HA 0.283 4.453 4.170 -0.000 0.000 0.299 13 I C 1.325 177.380 176.117 -0.103 0.000 1.036 13 I CA -0.845 60.398 61.300 -0.095 0.000 1.074 13 I CB 1.440 39.412 38.000 -0.047 0.000 1.258 13 I HN 0.525 nan 8.210 nan 0.000 0.430 14 V N 1.428 121.290 119.914 -0.087 0.000 2.471 14 V HA -0.251 3.869 4.120 -0.000 0.000 0.132 14 V C -0.314 175.718 176.094 -0.104 0.000 0.451 14 V CA 1.495 63.748 62.300 -0.079 0.000 1.274 14 V CB -2.147 29.642 31.823 -0.057 0.000 1.494 14 V HN 0.916 nan 8.190 nan 0.000 1.012 15 K N 1.413 121.717 120.400 -0.160 0.000 2.687 15 K HA 0.558 4.878 4.320 -0.000 0.000 0.249 15 K C -2.623 173.789 176.600 -0.315 0.000 0.994 15 K CA -0.897 55.273 56.287 -0.195 0.000 0.913 15 K CB 2.485 34.874 32.500 -0.184 0.000 1.202 15 K HN 0.464 nan 8.250 nan 0.000 0.460 16 P HA 0.232 nan 4.420 nan 0.000 0.276 16 P C -0.266 176.926 177.300 -0.181 0.000 1.244 16 P CA -0.480 62.506 63.100 -0.191 0.000 0.801 16 P CB 0.947 32.620 31.700 -0.044 0.000 1.006 17 W N 2.438 123.742 121.300 0.007 0.000 2.316 17 W HA 0.061 4.721 4.660 -0.000 0.000 0.311 17 W C 1.470 177.999 176.519 0.017 0.000 1.217 17 W CA -0.045 57.301 57.345 0.002 0.000 1.199 17 W CB 0.461 29.902 29.460 -0.032 0.000 1.202 17 W HN 0.453 nan 8.180 nan 0.000 0.528 18 N N 1.218 120.067 118.700 0.248 0.000 2.535 18 N HA -0.119 4.621 4.740 -0.000 0.000 0.203 18 N C -0.372 175.260 175.510 0.203 0.000 1.301 18 N CA 0.342 53.492 53.050 0.168 0.000 0.859 18 N CB 0.389 38.947 38.487 0.120 0.000 1.055 18 N HN 0.182 nan 8.380 nan 0.000 0.457 19 S N -0.683 115.157 115.700 0.233 0.000 2.486 19 S HA 0.044 4.514 4.470 -0.000 0.000 0.184 19 S C -1.422 173.214 174.600 0.061 0.000 0.774 19 S CA -0.656 57.698 58.200 0.256 0.000 0.995 19 S CB -0.234 63.155 63.200 0.316 0.000 1.427 19 S HN 0.300 nan 8.310 nan 0.000 0.398 20 T N 5.979 120.624 114.554 0.151 0.000 2.749 20 T HA 0.806 5.156 4.350 -0.000 0.000 0.287 20 T C -0.687 174.094 174.700 0.136 0.000 0.970 20 T CA -0.081 62.017 62.100 -0.003 0.000 0.980 20 T CB 0.269 69.223 68.868 0.143 0.000 0.924 20 T HN 0.753 nan 8.240 nan 0.000 0.456 21 W N 3.370 124.669 121.300 -0.001 0.000 2.929 21 W HA 0.481 5.141 4.660 -0.000 0.000 0.363 21 W C -2.538 174.010 176.519 0.049 0.000 1.168 21 W CA -1.485 55.876 57.345 0.026 0.000 1.163 21 W CB 0.315 29.763 29.460 -0.019 0.000 1.455 21 W HN 0.558 nan 8.180 nan 0.000 0.568 22 F N 1.727 121.888 119.950 0.353 0.000 2.523 22 F HA 0.823 5.350 4.527 -0.000 0.000 0.329 22 F C -0.233 175.806 175.800 0.398 0.000 1.061 22 F CA 0.006 58.151 58.000 0.242 0.000 0.967 22 F CB 1.773 40.860 39.000 0.146 0.000 1.218 22 F HN 0.717 nan 8.300 nan 0.000 0.480 23 A N 3.132 125.839 122.820 -0.188 0.000 2.588 23 A HA 0.456 4.776 4.320 -0.000 0.000 0.300 23 A C -1.980 175.650 177.584 0.077 0.000 1.037 23 A CA -0.975 51.142 52.037 0.134 0.000 0.731 23 A CB 0.752 19.893 19.000 0.235 0.000 1.270 23 A HN 0.765 nan 8.150 nan 0.000 0.409 24 N N 0.197 119.007 118.700 0.183 0.000 2.430 24 N HA 0.564 5.304 4.740 -0.000 0.000 0.298 24 N C 1.170 176.776 175.510 0.160 0.000 1.130 24 N CA 0.085 53.212 53.050 0.129 0.000 0.894 24 N CB 1.241 39.820 38.487 0.154 0.000 1.209 24 N HN 0.573 nan 8.380 nan 0.000 0.503 25 T N 0.085 114.661 114.554 0.037 0.000 2.771 25 T HA -0.327 4.023 4.350 -0.000 0.000 0.262 25 T C 1.732 176.483 174.700 0.084 0.000 1.027 25 T CA 1.561 63.669 62.100 0.013 0.000 1.159 25 T CB -0.209 68.635 68.868 -0.039 0.000 0.844 25 T HN 0.466 nan 8.240 nan 0.000 0.478 26 K N 1.225 121.674 120.400 0.083 0.000 1.988 26 K HA -0.216 4.104 4.320 -0.000 0.000 0.221 26 K C 2.237 178.890 176.600 0.089 0.000 1.053 26 K CA 2.299 58.631 56.287 0.074 0.000 0.959 26 K CB -0.309 32.232 32.500 0.069 0.000 0.728 26 K HN 0.549 nan 8.250 nan 0.000 0.447 27 E N -0.180 120.084 120.200 0.106 0.000 2.452 27 E HA -0.068 4.282 4.350 -0.000 0.000 0.197 27 E C 2.095 178.766 176.600 0.118 0.000 1.022 27 E CA 0.079 56.527 56.400 0.079 0.000 0.890 27 E CB -0.788 28.933 29.700 0.034 0.000 0.918 27 E HN 0.339 nan 8.360 nan 0.000 0.496 28 F N 2.360 122.333 119.950 0.038 0.000 2.147 28 F HA -0.267 4.260 4.527 -0.000 0.000 0.301 28 F C 2.328 178.170 175.800 0.071 0.000 1.084 28 F CA 2.059 60.109 58.000 0.083 0.000 1.268 28 F CB -0.052 38.968 39.000 0.034 0.000 1.009 28 F HN 0.174 nan 8.300 nan 0.000 0.486 29 A N -0.051 122.963 122.820 0.322 0.000 1.883 29 A HA -0.258 4.062 4.320 -0.000 0.000 0.217 29 A C 1.653 179.311 177.584 0.124 0.000 1.186 29 A CA 2.317 54.478 52.037 0.207 0.000 0.624 29 A CB -0.957 18.113 19.000 0.117 0.000 0.822 29 A HN 0.498 nan 8.150 nan 0.000 0.444 30 D N -1.290 119.153 120.400 0.072 0.000 2.305 30 D HA 0.009 4.649 4.640 -0.000 0.000 0.206 30 D C 1.682 177.964 176.300 -0.029 0.000 0.974 30 D CA 0.543 54.557 54.000 0.024 0.000 0.871 30 D CB -0.181 40.623 40.800 0.008 0.000 0.947 30 D HN 0.420 nan 8.370 nan 0.000 0.516 31 N N 0.688 119.340 118.700 -0.080 0.000 2.028 31 N HA -0.097 4.643 4.740 -0.000 0.000 0.194 31 N C 1.810 177.188 175.510 -0.221 0.000 1.050 31 N CA 0.926 53.817 53.050 -0.265 0.000 0.848 31 N CB -0.277 37.938 38.487 -0.454 0.000 1.038 31 N HN 0.230 nan 8.380 nan 0.000 0.423 32 L N -1.147 120.048 121.223 -0.047 0.000 2.353 32 L HA -0.070 4.270 4.340 -0.000 0.000 0.220 32 L C 1.752 178.687 176.870 0.108 0.000 1.133 32 L CA 1.592 56.508 54.840 0.126 0.000 0.798 32 L CB -0.493 41.686 42.059 0.199 0.000 0.922 32 L HN 0.219 nan 8.230 nan 0.000 0.445 33 D N 1.292 121.735 120.400 0.071 0.000 2.077 33 D HA -0.223 4.417 4.640 -0.000 0.000 0.196 33 D C 2.233 178.610 176.300 0.128 0.000 0.986 33 D CA 2.047 56.111 54.000 0.108 0.000 0.829 33 D CB 0.100 40.944 40.800 0.073 0.000 0.983 33 D HN 0.593 nan 8.370 nan 0.000 0.453 34 S N 0.641 116.360 115.700 0.032 0.000 2.370 34 S HA -0.228 4.242 4.470 -0.000 0.000 0.226 34 S C 1.652 176.260 174.600 0.013 0.000 1.033 34 S CA 1.749 59.948 58.200 -0.001 0.000 1.011 34 S CB -0.697 62.460 63.200 -0.072 0.000 0.852 34 S HN 0.160 nan 8.310 nan 0.000 0.457 35 D N 1.015 121.418 120.400 0.006 0.000 2.172 35 D HA -0.102 4.538 4.640 -0.000 0.000 0.196 35 D C 1.411 177.787 176.300 0.128 0.000 0.999 35 D CA 1.367 55.394 54.000 0.044 0.000 0.856 35 D CB -0.504 40.347 40.800 0.085 0.000 0.934 35 D HN 0.518 nan 8.370 nan 0.000 0.453 36 F N 1.655 121.622 119.950 0.029 0.000 2.113 36 F HA -0.136 4.391 4.527 -0.000 0.000 0.297 36 F C 1.804 177.632 175.800 0.046 0.000 1.103 36 F CA 1.107 59.133 58.000 0.043 0.000 1.248 36 F CB -0.015 39.011 39.000 0.042 0.000 0.999 36 F HN -0.225 nan 8.300 nan 0.000 0.475 37 K N 0.924 121.253 120.400 -0.117 0.000 2.026 37 K HA -0.113 4.207 4.320 -0.000 0.000 0.208 37 K C 2.357 178.883 176.600 -0.123 0.000 1.048 37 K CA 1.945 58.117 56.287 -0.192 0.000 0.929 37 K CB -1.863 30.613 32.500 -0.039 0.000 0.713 37 K HN 0.442 nan 8.250 nan 0.000 0.439 38 V N -0.040 119.833 119.914 -0.069 0.000 2.358 38 V HA -0.123 3.997 4.120 -0.000 0.000 0.246 38 V C 2.596 178.682 176.094 -0.013 0.000 1.047 38 V CA 1.798 64.073 62.300 -0.042 0.000 1.035 38 V CB -0.616 31.180 31.823 -0.046 0.000 0.658 38 V HN 0.192 nan 8.190 nan 0.000 0.452 39 R N -0.325 120.159 120.500 -0.027 0.000 2.075 39 R HA -0.148 4.192 4.340 -0.000 0.000 0.232 39 R C 2.605 178.874 176.300 -0.053 0.000 1.126 39 R CA 1.655 57.753 56.100 -0.004 0.000 0.963 39 R CB -0.453 29.877 30.300 0.050 0.000 0.858 39 R HN 0.663 nan 8.270 nan 0.000 0.435 40 Q N -0.359 119.325 119.800 -0.194 0.000 2.167 40 Q HA -0.204 4.136 4.340 -0.000 0.000 0.202 40 Q C 1.421 177.339 176.000 -0.137 0.000 0.970 40 Q CA 1.461 57.112 55.803 -0.253 0.000 0.855 40 Q CB -0.133 28.229 28.738 -0.628 0.000 0.911 40 Q HN 0.452 nan 8.270 nan 0.000 0.438 41 Y N 0.096 120.288 120.300 -0.180 0.000 2.286 41 Y HA -0.088 4.462 4.550 -0.000 0.000 0.293 41 Y C 1.996 177.850 175.900 -0.078 0.000 1.124 41 Y CA 0.593 58.622 58.100 -0.118 0.000 1.178 41 Y CB -0.065 38.330 38.460 -0.109 0.000 1.010 41 Y HN 0.068 nan 8.280 nan 0.000 0.536 42 L N -0.183 121.133 121.223 0.154 0.000 2.349 42 L HA -0.206 4.134 4.340 -0.000 0.000 0.220 42 L C 1.776 178.671 176.870 0.041 0.000 1.130 42 L CA 1.979 56.878 54.840 0.099 0.000 0.791 42 L CB -1.487 40.607 42.059 0.058 0.000 0.918 42 L HN 0.319 nan 8.230 nan 0.000 0.444 43 T N -1.517 113.034 114.554 -0.003 0.000 3.010 43 T HA -0.042 4.308 4.350 -0.000 0.000 0.252 43 T C 1.859 176.518 174.700 -0.068 0.000 1.047 43 T CA 0.312 62.395 62.100 -0.028 0.000 1.140 43 T CB 0.294 69.142 68.868 -0.034 0.000 0.885 43 T HN 0.261 nan 8.240 nan 0.000 0.464 44 K N 1.632 121.947 120.400 -0.141 0.000 2.020 44 K HA -0.132 4.188 4.320 -0.000 0.000 0.212 44 K C 1.929 178.437 176.600 -0.154 0.000 1.050 44 K CA 1.518 57.674 56.287 -0.218 0.000 0.929 44 K CB -0.112 32.106 32.500 -0.470 0.000 0.714 44 K HN 0.411 nan 8.250 nan 0.000 0.443 45 E N 0.019 120.157 120.200 -0.103 0.000 2.479 45 E HA 0.010 4.360 4.350 -0.000 0.000 0.193 45 E C -0.229 176.368 176.600 -0.004 0.000 1.049 45 E CA 0.192 56.577 56.400 -0.025 0.000 0.870 45 E CB 0.379 30.117 29.700 0.064 0.000 0.944 45 E HN 0.095 nan 8.360 nan 0.000 0.492 46 L N -0.588 120.628 121.223 -0.011 0.000 3.313 46 L HA 0.287 4.627 4.340 -0.000 0.000 0.320 46 L C 0.970 177.834 176.870 -0.010 0.000 1.304 46 L CA 0.006 54.845 54.840 -0.002 0.000 0.920 46 L CB 0.752 42.819 42.059 0.013 0.000 1.357 46 L HN -0.039 nan 8.230 nan 0.000 0.602 47 A N 0.950 123.756 122.820 -0.022 0.000 1.841 47 A HA -0.158 4.162 4.320 -0.000 0.000 0.214 47 A C 2.027 179.603 177.584 -0.013 0.000 1.195 47 A CA 1.692 53.715 52.037 -0.022 0.000 0.611 47 A CB -0.234 18.747 19.000 -0.033 0.000 0.835 47 A HN 0.551 nan 8.150 nan 0.000 0.443 48 K N 0.129 120.522 120.400 -0.013 0.000 2.555 48 K HA 0.289 4.609 4.320 -0.000 0.000 0.193 48 K C 1.357 177.955 176.600 -0.004 0.000 1.032 48 K CA 0.827 57.109 56.287 -0.008 0.000 1.004 48 K CB -0.294 32.200 32.500 -0.009 0.000 0.804 48 K HN 0.279 nan 8.250 nan 0.000 0.496 49 A N 1.533 124.352 122.820 -0.002 0.000 2.209 49 A HA -0.033 4.287 4.320 -0.000 0.000 0.212 49 A C 1.105 178.693 177.584 0.006 0.000 1.158 49 A CA 0.670 52.709 52.037 0.003 0.000 0.742 49 A CB -0.397 18.607 19.000 0.006 0.000 0.790 49 A HN 0.453 nan 8.150 nan 0.000 0.472 50 S N -1.556 114.146 115.700 0.004 0.000 3.706 50 S HA -0.151 4.319 4.470 -0.000 0.000 0.363 50 S C 0.097 174.705 174.600 0.013 0.000 0.999 50 S CA 0.449 58.652 58.200 0.005 0.000 1.143 50 S CB -2.305 60.898 63.200 0.005 0.000 0.902 50 S HN 1.522 nan 8.310 nan 0.000 0.476 51 V N 1.894 121.817 119.914 0.016 0.000 2.583 51 V HA 0.647 4.767 4.120 -0.000 0.000 0.287 51 V C 1.062 177.172 176.094 0.027 0.000 1.051 51 V CA 0.984 63.302 62.300 0.031 0.000 1.010 51 V CB 1.625 33.468 31.823 0.033 0.000 0.988 51 V HN 0.697 nan 8.190 nan 0.000 0.478 52 S N 5.810 121.537 115.700 0.046 0.000 2.310 52 S HA 0.292 4.762 4.470 -0.000 0.000 0.176 52 S C 1.105 175.708 174.600 0.004 0.000 1.002 52 S CA 0.260 58.471 58.200 0.019 0.000 1.105 52 S CB -0.027 63.188 63.200 0.025 0.000 0.852 52 S HN 0.849 nan 8.310 nan 0.000 0.475 53 R N 0.088 120.580 120.500 -0.013 0.000 2.719 53 R HA 0.634 4.974 4.340 -0.000 0.000 0.233 53 R C -1.149 175.189 176.300 0.064 0.000 1.257 53 R CA -0.463 55.610 56.100 -0.044 0.000 1.109 53 R CB 0.937 31.111 30.300 -0.210 0.000 1.447 53 R HN 0.593 nan 8.270 nan 0.000 0.537 54 I N 2.157 122.773 120.570 0.076 0.000 2.628 54 I HA 0.156 4.326 4.170 -0.000 0.000 0.271 54 I C -1.244 174.958 176.117 0.141 0.000 1.237 54 I CA -0.620 60.765 61.300 0.141 0.000 1.036 54 I CB 1.132 39.192 38.000 0.099 0.000 1.285 54 I HN 0.256 nan 8.210 nan 0.000 0.500 55 V N 6.616 126.641 119.914 0.185 0.000 3.237 55 V HA 0.289 4.409 4.120 -0.000 0.000 0.305 55 V C 0.425 176.619 176.094 0.167 0.000 1.096 55 V CA 0.094 62.502 62.300 0.181 0.000 1.130 55 V CB 1.436 33.391 31.823 0.220 0.000 1.048 55 V HN 0.502 nan 8.190 nan 0.000 0.484 56 I N 1.651 122.336 120.570 0.192 0.000 2.576 56 I HA 0.313 4.483 4.170 -0.000 0.000 0.279 56 I C -0.207 176.039 176.117 0.217 0.000 1.114 56 I CA -0.235 61.163 61.300 0.164 0.000 1.076 56 I CB 1.384 39.474 38.000 0.149 0.000 1.212 56 I HN 0.654 nan 8.210 nan 0.000 0.472 57 E N 5.249 125.537 120.200 0.148 0.000 2.349 57 E HA 0.505 4.855 4.350 -0.000 0.000 0.265 57 E C -0.406 176.239 176.600 0.075 0.000 1.064 57 E CA -0.494 56.001 56.400 0.158 0.000 0.886 57 E CB 1.142 30.909 29.700 0.112 0.000 1.036 57 E HN 0.374 nan 8.360 nan 0.000 0.413 58 R N 2.329 122.894 120.500 0.109 0.000 2.921 58 R HA 0.133 4.473 4.340 -0.000 0.000 0.269 58 R C -2.007 174.337 176.300 0.072 0.000 1.696 58 R CA -0.865 55.238 56.100 0.004 0.000 1.161 58 R CB 1.132 31.313 30.300 -0.197 0.000 1.337 58 R HN 0.458 nan 8.270 nan 0.000 0.496 59 P HA 0.083 nan 4.420 nan 0.000 0.214 59 P C -0.189 177.133 177.300 0.036 0.000 1.167 59 P CA 0.555 63.685 63.100 0.050 0.000 0.882 59 P CB 0.571 32.290 31.700 0.032 0.000 0.777 60 A N -0.510 122.314 122.820 0.007 0.000 2.475 60 A HA 0.426 4.746 4.320 -0.000 0.000 0.300 60 A C -0.190 177.381 177.584 -0.021 0.000 1.089 60 A CA -0.591 51.446 52.037 -0.000 0.000 0.948 60 A CB 0.336 19.340 19.000 0.007 0.000 1.508 60 A HN 0.009 nan 8.150 nan 0.000 0.385 61 K N -0.093 120.281 120.400 -0.043 0.000 3.129 61 K HA -0.155 4.165 4.320 -0.000 0.000 0.273 61 K C 0.015 176.582 176.600 -0.055 0.000 1.123 61 K CA 1.507 57.761 56.287 -0.055 0.000 0.800 61 K CB -2.371 30.107 32.500 -0.037 0.000 1.238 61 K HN 1.896 nan 8.250 nan 0.000 0.492 62 S N -0.670 114.994 115.700 -0.060 0.000 2.548 62 S HA 0.399 4.869 4.470 -0.000 0.000 0.168 62 S C 0.168 174.734 174.600 -0.055 0.000 1.068 62 S CA -1.030 57.139 58.200 -0.051 0.000 1.129 62 S CB -0.114 63.068 63.200 -0.031 0.000 1.435 62 S HN 0.345 nan 8.310 nan 0.000 0.410 63 I N -0.306 120.215 120.570 -0.081 0.000 2.692 63 I HA 0.465 4.635 4.170 -0.000 0.000 0.284 63 I C 1.372 177.466 176.117 -0.037 0.000 1.159 63 I CA -0.634 60.618 61.300 -0.080 0.000 1.423 63 I CB 0.667 38.597 38.000 -0.116 0.000 1.380 63 I HN 0.440 nan 8.210 nan 0.000 0.580 64 R N 4.104 124.598 120.500 -0.009 0.000 2.055 64 R HA 0.275 4.615 4.340 -0.000 0.000 0.221 64 R C -0.218 176.088 176.300 0.009 0.000 1.154 64 R CA 1.050 57.154 56.100 0.007 0.000 0.975 64 R CB -0.118 30.199 30.300 0.029 0.000 0.869 64 R HN 0.691 nan 8.270 nan 0.000 0.437 65 V N 0.982 120.914 119.914 0.029 0.000 3.478 65 V HA -0.194 3.926 4.120 -0.000 0.000 0.490 65 V C -1.151 174.967 176.094 0.039 0.000 0.682 65 V CA 1.133 63.457 62.300 0.040 0.000 2.029 65 V CB -1.290 30.542 31.823 0.015 0.000 2.466 65 V HN 0.464 nan 8.190 nan 0.000 0.504 66 T N 7.015 121.612 114.554 0.072 0.000 2.833 66 T HA 0.622 4.972 4.350 -0.000 0.000 0.297 66 T C 0.039 174.786 174.700 0.079 0.000 1.015 66 T CA -0.387 61.730 62.100 0.028 0.000 0.963 66 T CB 1.017 69.896 68.868 0.018 0.000 0.955 66 T HN 0.528 nan 8.240 nan 0.000 0.449 67 I N 4.814 125.393 120.570 0.014 0.000 2.281 67 I HA 0.186 4.356 4.170 -0.000 0.000 0.293 67 I C 0.625 176.755 176.117 0.021 0.000 1.085 67 I CA -0.586 60.754 61.300 0.067 0.000 1.257 67 I CB 0.212 38.233 38.000 0.036 0.000 1.430 67 I HN 0.521 nan 8.210 nan 0.000 0.489 68 H N 4.626 123.706 119.070 0.016 0.000 2.690 68 H HA 0.324 4.880 4.556 -0.000 0.000 0.314 68 H C 0.096 175.428 175.328 0.006 0.000 1.069 68 H CA -0.092 55.963 56.048 0.011 0.000 1.436 68 H CB 1.662 31.432 29.762 0.012 0.000 1.462 68 H HN 0.452 nan 8.280 nan 0.000 0.511 69 T N 0.495 115.103 114.554 0.091 0.000 2.942 69 T HA 0.383 4.733 4.350 -0.000 0.000 0.327 69 T C 0.633 175.354 174.700 0.034 0.000 1.360 69 T CA -0.022 62.110 62.100 0.054 0.000 1.055 69 T CB 1.292 70.179 68.868 0.033 0.000 1.261 69 T HN 0.606 nan 8.240 nan 0.000 0.485 70 A N 3.294 126.130 122.820 0.026 0.000 2.014 70 A HA 0.219 4.539 4.320 -0.000 0.000 0.218 70 A C 1.365 178.955 177.584 0.011 0.000 1.163 70 A CA 0.758 52.805 52.037 0.017 0.000 0.652 70 A CB -0.054 18.954 19.000 0.013 0.000 0.808 70 A HN 0.564 nan 8.150 nan 0.000 0.449 71 R N 0.030 120.536 120.500 0.010 0.000 2.575 71 R HA 0.209 4.549 4.340 -0.000 0.000 0.281 71 R C -2.165 174.137 176.300 0.004 0.000 1.272 71 R CA -2.034 54.069 56.100 0.005 0.000 1.417 71 R CB 0.631 30.934 30.300 0.004 0.000 1.121 71 R HN 0.375 nan 8.270 nan 0.000 0.583 72 P HA -0.111 nan 4.420 nan 0.000 0.214 72 P C 1.316 178.613 177.300 -0.005 0.000 1.162 72 P CA 1.148 64.245 63.100 -0.005 0.000 0.874 72 P CB 0.270 31.964 31.700 -0.009 0.000 0.784 73 G N 0.909 109.706 108.800 -0.004 0.000 2.513 73 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.219 73 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.219 73 G C 1.679 176.577 174.900 -0.003 0.000 1.160 73 G CA 0.760 45.858 45.100 -0.004 0.000 0.767 73 G HN 0.335 nan 8.290 nan 0.000 0.571 74 I N 0.611 121.180 120.570 -0.001 0.000 2.614 74 I HA -0.061 4.109 4.170 -0.000 0.000 0.258 74 I C 1.846 177.964 176.117 0.000 0.000 1.189 74 I CA 0.590 61.889 61.300 -0.001 0.000 1.462 74 I CB 0.223 38.223 38.000 0.000 0.000 1.092 74 I HN 0.056 nan 8.210 nan 0.000 0.442 75 V N 1.354 121.268 119.914 0.000 0.000 3.649 75 V HA -0.008 4.112 4.120 -0.000 0.000 0.275 75 V C 1.815 177.908 176.094 -0.002 0.000 1.281 75 V CA 0.391 62.691 62.300 0.002 0.000 1.143 75 V CB 0.023 31.848 31.823 0.003 0.000 0.892 75 V HN 0.320 nan 8.190 nan 0.000 0.441 76 I N 0.219 120.787 120.570 -0.004 0.000 2.729 76 I HA 0.425 4.595 4.170 -0.000 0.000 0.256 76 I C 1.301 177.415 176.117 -0.004 0.000 1.115 76 I CA 1.477 62.773 61.300 -0.006 0.000 1.446 76 I CB -0.970 37.026 38.000 -0.007 0.000 1.176 76 I HN 0.421 nan 8.210 nan 0.000 0.446 77 G N 2.276 111.074 108.800 -0.003 0.000 2.655 77 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.680 77 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.680 77 G C 0.035 174.933 174.900 -0.003 0.000 1.302 77 G CA -0.234 44.864 45.100 -0.003 0.000 0.872 77 G HN 0.457 nan 8.290 nan 0.000 0.540 78 K N 0.282 120.680 120.400 -0.003 0.000 2.360 78 K HA 0.346 4.666 4.320 -0.000 0.000 0.225 78 K C 0.295 176.892 176.600 -0.004 0.000 1.246 78 K CA 0.359 56.644 56.287 -0.004 0.000 1.198 78 K CB -0.157 32.341 32.500 -0.003 0.000 1.348 78 K HN 0.595 nan 8.250 nan 0.000 0.232 79 K N 0.403 120.800 120.400 -0.005 0.000 3.150 79 K HA -0.215 4.105 4.320 -0.000 0.000 0.267 79 K C 0.669 177.265 176.600 -0.006 0.000 1.028 79 K CA 1.038 57.321 56.287 -0.006 0.000 0.753 79 K CB -2.290 30.207 32.500 -0.005 0.000 1.288 79 K HN 1.024 nan 8.250 nan 0.000 0.473 80 G N -1.083 107.713 108.800 -0.007 0.000 2.551 80 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.186 80 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.186 80 G C 0.789 175.685 174.900 -0.007 0.000 1.002 80 G CA 0.537 45.632 45.100 -0.008 0.000 0.723 80 G HN 0.307 nan 8.290 nan 0.000 0.481 81 E N 1.550 121.747 120.200 -0.006 0.000 1.983 81 E HA -0.068 4.282 4.350 -0.000 0.000 0.208 81 E C 1.907 178.505 176.600 -0.003 0.000 1.006 81 E CA 2.354 58.751 56.400 -0.004 0.000 0.872 81 E CB -0.515 29.184 29.700 -0.002 0.000 0.806 81 E HN 0.384 nan 8.360 nan 0.000 0.510 82 D N -0.320 120.079 120.400 -0.001 0.000 2.156 82 D HA -0.201 4.439 4.640 -0.000 0.000 0.190 82 D C 2.087 178.386 176.300 -0.002 0.000 0.998 82 D CA 2.340 56.340 54.000 0.001 0.000 0.842 82 D CB -0.724 40.077 40.800 0.002 0.000 0.974 82 D HN 0.122 nan 8.370 nan 0.000 0.447 83 V N 0.923 120.834 119.914 -0.005 0.000 2.225 83 V HA -0.353 3.767 4.120 -0.000 0.000 0.252 83 V C 2.379 178.466 176.094 -0.013 0.000 1.055 83 V CA 2.412 64.706 62.300 -0.009 0.000 1.032 83 V CB -0.774 31.043 31.823 -0.011 0.000 0.655 83 V HN 0.331 nan 8.190 nan 0.000 0.458 84 E N 0.289 120.482 120.200 -0.013 0.000 2.048 84 E HA -0.364 3.986 4.350 -0.000 0.000 0.202 84 E C 2.365 178.953 176.600 -0.020 0.000 1.021 84 E CA 2.467 58.857 56.400 -0.016 0.000 0.825 84 E CB -0.266 29.425 29.700 -0.014 0.000 0.756 84 E HN 0.584 nan 8.360 nan 0.000 0.454 85 K N 0.249 120.639 120.400 -0.016 0.000 2.034 85 K HA -0.211 4.109 4.320 -0.000 0.000 0.214 85 K C 2.480 179.063 176.600 -0.028 0.000 1.051 85 K CA 1.968 58.244 56.287 -0.018 0.000 0.931 85 K CB -0.276 32.221 32.500 -0.006 0.000 0.715 85 K HN 0.186 nan 8.250 nan 0.000 0.446 86 L N 0.193 121.403 121.223 -0.020 0.000 1.970 86 L HA -0.236 4.104 4.340 -0.000 0.000 0.212 86 L C 2.775 179.617 176.870 -0.047 0.000 1.071 86 L CA 1.644 56.467 54.840 -0.028 0.000 0.751 86 L CB -0.624 41.428 42.059 -0.011 0.000 0.889 86 L HN 0.240 nan 8.230 nan 0.000 0.432 87 R N 0.004 120.482 120.500 -0.037 0.000 2.113 87 R HA -0.217 4.123 4.340 -0.000 0.000 0.244 87 R C 2.470 178.738 176.300 -0.053 0.000 1.142 87 R CA 1.574 57.649 56.100 -0.042 0.000 0.953 87 R CB -0.277 30.003 30.300 -0.032 0.000 0.860 87 R HN 0.176 nan 8.270 nan 0.000 0.438 88 K N 0.703 121.072 120.400 -0.052 0.000 2.148 88 K HA -0.068 4.252 4.320 -0.000 0.000 0.204 88 K C 1.846 178.397 176.600 -0.083 0.000 1.050 88 K CA 1.004 57.257 56.287 -0.058 0.000 0.942 88 K CB 0.007 32.479 32.500 -0.047 0.000 0.724 88 K HN 0.066 nan 8.250 nan 0.000 0.446 89 V N 1.351 121.204 119.914 -0.102 0.000 2.379 89 V HA -0.173 3.947 4.120 -0.000 0.000 0.245 89 V C 2.169 178.155 176.094 -0.181 0.000 1.044 89 V CA 1.597 63.797 62.300 -0.167 0.000 1.036 89 V CB -0.268 31.431 31.823 -0.206 0.000 0.664 89 V HN 0.259 nan 8.190 nan 0.000 0.453 90 V N -1.474 118.359 119.914 -0.134 0.000 3.592 90 V HA 0.246 4.366 4.120 -0.000 0.000 0.272 90 V C 1.840 177.874 176.094 -0.100 0.000 1.228 90 V CA 0.702 62.931 62.300 -0.118 0.000 1.173 90 V CB -1.391 30.381 31.823 -0.085 0.000 0.873 90 V HN 0.317 nan 8.190 nan 0.000 0.476 91 A N 1.578 124.341 122.820 -0.095 0.000 1.994 91 A HA -0.203 4.117 4.320 -0.000 0.000 0.202 91 A C 2.073 179.610 177.584 -0.078 0.000 1.286 91 A CA 1.567 53.558 52.037 -0.078 0.000 0.653 91 A CB -1.138 17.821 19.000 -0.069 0.000 0.926 91 A HN 0.494 nan 8.150 nan 0.000 0.494 92 D N -0.329 120.025 120.400 -0.076 0.000 2.221 92 D HA -0.148 4.492 4.640 -0.000 0.000 0.204 92 D C 1.751 178.006 176.300 -0.075 0.000 0.982 92 D CA 1.226 55.185 54.000 -0.068 0.000 0.857 92 D CB -0.175 40.588 40.800 -0.061 0.000 0.934 92 D HN 0.415 nan 8.370 nan 0.000 0.475 93 I N 0.097 120.609 120.570 -0.096 0.000 2.399 93 I HA -0.270 3.900 4.170 -0.000 0.000 0.254 93 I C 1.840 177.907 176.117 -0.083 0.000 1.146 93 I CA 1.570 62.810 61.300 -0.099 0.000 1.412 93 I CB 0.068 37.984 38.000 -0.139 0.000 1.076 93 I HN 0.053 nan 8.210 nan 0.000 0.432 94 A N -0.919 121.849 122.820 -0.087 0.000 2.390 94 A HA 0.410 4.730 4.320 -0.000 0.000 0.225 94 A C 1.556 179.090 177.584 -0.083 0.000 1.232 94 A CA 0.557 52.538 52.037 -0.093 0.000 0.964 94 A CB 0.212 19.147 19.000 -0.108 0.000 1.064 94 A HN 0.535 nan 8.150 nan 0.000 0.525 95 G N -0.424 108.333 108.800 -0.071 0.000 2.168 95 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.257 95 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.257 95 G C 0.350 175.215 174.900 -0.058 0.000 0.997 95 G CA 1.109 46.174 45.100 -0.059 0.000 0.708 95 G HN 1.925 nan 8.290 nan 0.000 0.520 96 V N -4.573 115.302 119.914 -0.065 0.000 3.188 96 V HA 0.885 5.005 4.120 -0.000 0.000 0.305 96 V C -2.402 173.658 176.094 -0.057 0.000 1.232 96 V CA -2.093 60.171 62.300 -0.060 0.000 1.043 96 V CB 2.095 33.875 31.823 -0.071 0.000 1.068 96 V HN 0.088 nan 8.190 nan 0.000 0.439 97 P HA 0.236 nan 4.420 nan 0.000 0.262 97 P C -0.014 177.258 177.300 -0.046 0.000 1.455 97 P CA 0.625 63.699 63.100 -0.043 0.000 1.217 97 P CB 0.141 31.821 31.700 -0.034 0.000 1.625 98 A N 3.735 126.523 122.820 -0.053 0.000 2.354 98 A HA 0.322 4.642 4.320 -0.000 0.000 0.281 98 A C 0.538 178.097 177.584 -0.041 0.000 1.174 98 A CA -0.207 51.798 52.037 -0.054 0.000 0.828 98 A CB 0.285 19.246 19.000 -0.065 0.000 1.099 98 A HN 0.347 nan 8.150 nan 0.000 0.516 99 Q N 0.533 120.313 119.800 -0.033 0.000 2.386 99 Q HA 0.714 5.054 4.340 -0.000 0.000 0.172 99 Q C -0.383 175.604 176.000 -0.021 0.000 1.009 99 Q CA -0.289 55.499 55.803 -0.025 0.000 1.039 99 Q CB 1.110 29.837 28.738 -0.018 0.000 1.544 99 Q HN 0.738 nan 8.270 nan 0.000 0.515 100 I N 1.464 122.025 120.570 -0.016 0.000 2.740 100 I HA 0.217 4.387 4.170 -0.000 0.000 0.275 100 I C -2.210 173.897 176.117 -0.017 0.000 1.453 100 I CA -0.323 60.969 61.300 -0.013 0.000 1.151 100 I CB 0.770 38.762 38.000 -0.014 0.000 1.477 100 I HN 0.584 nan 8.210 nan 0.000 0.428 101 N N 7.726 126.413 118.700 -0.022 0.000 2.417 101 N HA 0.478 5.218 4.740 -0.000 0.000 0.274 101 N C -0.184 175.287 175.510 -0.065 0.000 0.987 101 N CA -0.398 52.629 53.050 -0.037 0.000 0.912 101 N CB 2.285 40.752 38.487 -0.035 0.000 1.177 101 N HN 0.652 nan 8.380 nan 0.000 0.490 102 I N -0.317 120.214 120.570 -0.064 0.000 2.581 102 I HA 0.679 4.849 4.170 -0.000 0.000 0.288 102 I C -0.060 175.977 176.117 -0.135 0.000 1.047 102 I CA -0.546 60.703 61.300 -0.085 0.000 1.374 102 I CB 0.925 38.896 38.000 -0.048 0.000 1.423 102 I HN 0.462 nan 8.210 nan 0.000 0.549 103 A N 4.755 127.451 122.820 -0.207 0.000 2.356 103 A HA 0.533 4.852 4.320 -0.000 0.000 0.310 103 A C -0.520 177.000 177.584 -0.108 0.000 1.075 103 A CA -0.665 51.229 52.037 -0.239 0.000 0.746 103 A CB 0.724 19.365 19.000 -0.598 0.000 1.221 103 A HN 0.848 nan 8.150 nan 0.000 0.443 104 E N 1.576 121.745 120.200 -0.051 0.000 2.289 104 E HA 0.422 4.772 4.350 -0.000 0.000 0.278 104 E C -0.962 175.652 176.600 0.024 0.000 1.032 104 E CA -0.296 56.099 56.400 -0.008 0.000 0.854 104 E CB 1.001 30.697 29.700 -0.007 0.000 1.046 104 E HN 0.409 nan 8.360 nan 0.000 0.409 105 V N 6.249 126.186 119.914 0.038 0.000 2.406 105 V HA 0.148 4.268 4.120 -0.000 0.000 0.272 105 V C 0.350 176.461 176.094 0.028 0.000 1.043 105 V CA -0.541 61.789 62.300 0.050 0.000 0.915 105 V CB 0.846 32.700 31.823 0.052 0.000 0.988 105 V HN 0.590 nan 8.190 nan 0.000 0.466 106 R N 5.521 126.036 120.500 0.026 0.000 2.298 106 R HA 0.275 4.615 4.340 -0.000 0.000 0.310 106 R C -0.303 176.003 176.300 0.011 0.000 1.068 106 R CA -0.383 55.726 56.100 0.015 0.000 0.957 106 R CB -0.142 30.165 30.300 0.012 0.000 1.003 106 R HN 0.751 nan 8.270 nan 0.000 0.454 107 K N 3.249 123.654 120.400 0.008 0.000 5.829 107 K HA -0.084 4.236 4.320 -0.000 0.000 0.459 107 K C -1.964 174.640 176.600 0.007 0.000 1.139 107 K CA 0.545 56.836 56.287 0.007 0.000 1.349 107 K CB -0.418 32.085 32.500 0.005 0.000 1.801 107 K HN 0.613 nan 8.250 nan 0.000 0.385 108 P HA -0.093 nan 4.420 nan 0.000 0.251 108 P C -0.014 177.287 177.300 0.002 0.000 1.251 108 P CA 0.921 64.024 63.100 0.006 0.000 0.763 108 P CB 0.356 32.060 31.700 0.006 0.000 1.067 109 E N -0.831 119.371 120.200 0.004 0.000 2.473 109 E HA 0.158 4.508 4.350 -0.000 0.000 0.204 109 E C 1.679 178.283 176.600 0.006 0.000 0.994 109 E CA 0.254 56.658 56.400 0.006 0.000 0.945 109 E CB -0.188 29.518 29.700 0.010 0.000 0.990 109 E HN 0.250 nan 8.360 nan 0.000 0.493 110 L N 0.325 121.550 121.223 0.003 0.000 2.554 110 L HA 0.216 4.556 4.340 -0.000 0.000 0.225 110 L C 0.344 177.210 176.870 -0.006 0.000 1.104 110 L CA -0.086 54.755 54.840 0.002 0.000 0.866 110 L CB 0.181 42.239 42.059 -0.001 0.000 1.047 110 L HN 0.022 nan 8.230 nan 0.000 0.468 111 D N 0.279 120.672 120.400 -0.011 0.000 2.308 111 D HA 0.317 4.957 4.640 -0.000 0.000 0.251 111 D C 1.020 177.298 176.300 -0.038 0.000 1.127 111 D CA 0.394 54.380 54.000 -0.023 0.000 0.876 111 D CB 1.767 42.556 40.800 -0.018 0.000 1.176 111 D HN 0.112 nan 8.370 nan 0.000 0.446 112 A N 4.526 127.312 122.820 -0.057 0.000 1.829 112 A HA -0.212 4.108 4.320 -0.000 0.000 0.216 112 A C 1.929 179.445 177.584 -0.114 0.000 1.207 112 A CA 1.943 53.921 52.037 -0.098 0.000 0.622 112 A CB -0.772 18.145 19.000 -0.139 0.000 0.846 112 A HN 0.689 nan 8.150 nan 0.000 0.447 113 K N -0.271 120.060 120.400 -0.115 0.000 2.023 113 K HA -0.240 4.080 4.320 -0.000 0.000 0.227 113 K C 1.805 178.361 176.600 -0.073 0.000 1.054 113 K CA 2.431 58.658 56.287 -0.100 0.000 0.977 113 K CB -0.956 31.502 32.500 -0.069 0.000 0.733 113 K HN 0.489 nan 8.250 nan 0.000 0.451 114 L N -0.259 120.936 121.223 -0.048 0.000 1.963 114 L HA -0.269 4.071 4.340 -0.000 0.000 0.220 114 L C 2.308 179.157 176.870 -0.034 0.000 1.076 114 L CA 1.886 56.708 54.840 -0.031 0.000 0.772 114 L CB -0.992 41.057 42.059 -0.017 0.000 0.892 114 L HN 0.084 nan 8.230 nan 0.000 0.435 115 V N 0.021 119.913 119.914 -0.036 0.000 2.660 115 V HA -0.310 3.810 4.120 -0.000 0.000 0.257 115 V C 2.516 178.583 176.094 -0.045 0.000 1.088 115 V CA 1.772 64.054 62.300 -0.031 0.000 1.106 115 V CB -1.103 30.705 31.823 -0.025 0.000 0.686 115 V HN 0.530 nan 8.190 nan 0.000 0.481 116 A N 0.139 122.916 122.820 -0.072 0.000 1.871 116 A HA -0.084 4.236 4.320 -0.000 0.000 0.211 116 A C 1.912 179.460 177.584 -0.061 0.000 1.207 116 A CA 1.227 53.211 52.037 -0.089 0.000 0.620 116 A CB -0.574 18.337 19.000 -0.149 0.000 0.860 116 A HN 0.483 nan 8.150 nan 0.000 0.450 117 D N 0.575 120.944 120.400 -0.053 0.000 2.221 117 D HA -0.136 4.504 4.640 -0.000 0.000 0.204 117 D C 2.363 178.651 176.300 -0.019 0.000 0.982 117 D CA 1.692 55.672 54.000 -0.032 0.000 0.857 117 D CB -0.038 40.746 40.800 -0.027 0.000 0.934 117 D HN 0.570 nan 8.370 nan 0.000 0.475 118 S N 0.501 116.190 115.700 -0.019 0.000 2.329 118 S HA -0.169 4.301 4.470 -0.000 0.000 0.215 118 S C 2.056 176.654 174.600 -0.003 0.000 1.031 118 S CA 0.408 58.602 58.200 -0.009 0.000 0.985 118 S CB -0.735 62.461 63.200 -0.007 0.000 0.917 118 S HN 0.203 nan 8.310 nan 0.000 0.441 119 I N 3.790 124.357 120.570 -0.005 0.000 2.185 119 I HA -0.232 3.938 4.170 -0.000 0.000 0.246 119 I C 2.513 178.636 176.117 0.010 0.000 1.088 119 I CA 2.327 63.630 61.300 0.005 0.000 1.347 119 I CB -1.191 36.812 38.000 0.004 0.000 1.041 119 I HN 0.681 nan 8.210 nan 0.000 0.415 120 T N -2.877 111.676 114.554 -0.002 0.000 2.821 120 T HA -0.163 4.187 4.350 -0.000 0.000 0.267 120 T C 2.109 176.815 174.700 0.011 0.000 1.046 120 T CA 1.509 63.609 62.100 0.001 0.000 1.139 120 T CB -1.043 67.818 68.868 -0.013 0.000 0.871 120 T HN 0.389 nan 8.240 nan 0.000 0.454 121 S N 1.283 116.988 115.700 0.008 0.000 2.382 121 S HA -0.169 4.301 4.470 -0.000 0.000 0.228 121 S C 2.309 176.917 174.600 0.013 0.000 1.027 121 S CA 1.240 59.446 58.200 0.010 0.000 0.991 121 S CB -0.497 62.706 63.200 0.005 0.000 0.823 121 S HN 0.682 nan 8.310 nan 0.000 0.469 122 Q N 0.379 120.188 119.800 0.015 0.000 2.084 122 Q HA -0.020 4.320 4.340 -0.000 0.000 0.202 122 Q C 2.249 178.267 176.000 0.030 0.000 0.978 122 Q CA 1.348 57.163 55.803 0.020 0.000 0.844 122 Q CB -0.391 28.359 28.738 0.021 0.000 0.898 122 Q HN 0.520 nan 8.270 nan 0.000 0.426 123 L N 0.942 122.188 121.223 0.038 0.000 2.187 123 L HA -0.185 4.155 4.340 -0.000 0.000 0.213 123 L C 1.960 178.851 176.870 0.035 0.000 1.100 123 L CA 0.972 55.844 54.840 0.053 0.000 0.765 123 L CB -0.338 41.752 42.059 0.051 0.000 0.904 123 L HN 0.251 nan 8.230 nan 0.000 0.437 124 E N -0.270 119.943 120.200 0.021 0.000 2.442 124 E HA -0.093 4.257 4.350 -0.000 0.000 0.195 124 E C 1.356 177.958 176.600 0.004 0.000 1.030 124 E CA 0.109 56.515 56.400 0.009 0.000 0.869 124 E CB 0.192 29.899 29.700 0.012 0.000 0.857 124 E HN 0.186 nan 8.360 nan 0.000 0.505 125 R N 1.204 121.711 120.500 0.012 0.000 2.449 125 R HA 0.071 4.411 4.340 -0.000 0.000 0.262 125 R C -0.347 175.962 176.300 0.014 0.000 1.006 125 R CA 0.019 56.125 56.100 0.009 0.000 1.104 125 R CB -0.297 30.009 30.300 0.010 0.000 1.206 125 R HN -0.065 nan 8.270 nan 0.000 0.538 126 R N -1.085 119.426 120.500 0.018 0.000 3.332 126 R HA -0.120 4.220 4.340 -0.000 0.000 0.263 126 R C -0.592 175.733 176.300 0.042 0.000 1.053 126 R CA 0.993 57.110 56.100 0.028 0.000 0.705 126 R CB -2.977 27.333 30.300 0.017 0.000 1.166 126 R HN 0.242 nan 8.270 nan 0.000 0.427 127 V N -2.667 117.279 119.914 0.053 0.000 2.715 127 V HA 0.632 4.752 4.120 -0.000 0.000 0.310 127 V C 1.043 177.188 176.094 0.085 0.000 1.054 127 V CA -1.305 61.027 62.300 0.052 0.000 0.928 127 V CB 2.258 34.103 31.823 0.036 0.000 1.007 127 V HN 0.204 nan 8.190 nan 0.000 0.437 128 M N 4.701 124.331 119.600 0.049 0.000 2.307 128 M HA 0.204 4.684 4.480 -0.000 0.000 0.346 128 M C 0.895 177.178 176.300 -0.029 0.000 1.552 128 M CA 0.080 55.390 55.300 0.017 0.000 1.116 128 M CB 0.178 32.725 32.600 -0.088 0.000 1.889 128 M HN 0.925 nan 8.290 nan 0.000 0.460 129 F N 2.222 122.169 119.950 -0.006 0.000 2.091 129 F HA -0.229 4.298 4.527 -0.000 0.000 0.299 129 F C 2.229 177.988 175.800 -0.068 0.000 1.103 129 F CA 1.620 59.601 58.000 -0.032 0.000 1.228 129 F CB -0.895 38.084 39.000 -0.035 0.000 0.984 129 F HN 0.549 nan 8.300 nan 0.000 0.477 130 R N 0.655 120.543 120.500 -1.021 0.000 2.096 130 R HA -0.192 4.148 4.340 -0.000 0.000 0.240 130 R C 2.488 178.631 176.300 -0.261 0.000 1.139 130 R CA 2.033 57.735 56.100 -0.663 0.000 0.952 130 R CB -0.327 29.550 30.300 -0.706 0.000 0.854 130 R HN 0.354 nan 8.270 nan 0.000 0.436 131 R N -0.134 120.245 120.500 -0.202 0.000 2.088 131 R HA -0.159 4.181 4.340 -0.000 0.000 0.232 131 R C 2.435 178.716 176.300 -0.032 0.000 1.136 131 R CA 1.783 57.838 56.100 -0.074 0.000 0.926 131 R CB -0.607 29.657 30.300 -0.060 0.000 0.837 131 R HN 0.346 nan 8.270 nan 0.000 0.429 132 A N 1.402 124.204 122.820 -0.030 0.000 1.851 132 A HA -0.235 4.085 4.320 -0.000 0.000 0.216 132 A C 2.206 179.793 177.584 0.005 0.000 1.195 132 A CA 1.725 53.762 52.037 -0.001 0.000 0.622 132 A CB -0.712 18.295 19.000 0.012 0.000 0.831 132 A HN 0.410 nan 8.150 nan 0.000 0.444 133 M N -0.815 118.778 119.600 -0.012 0.000 2.146 133 M HA -0.269 4.211 4.480 -0.000 0.000 0.256 133 M C 2.071 178.385 176.300 0.023 0.000 1.075 133 M CA 2.589 57.880 55.300 -0.016 0.000 1.082 133 M CB -0.237 32.312 32.600 -0.085 0.000 1.355 133 M HN 0.539 nan 8.290 nan 0.000 0.402 134 K N -0.555 119.874 120.400 0.048 0.000 2.054 134 K HA -0.114 4.206 4.320 -0.000 0.000 0.207 134 K C 2.299 178.963 176.600 0.107 0.000 1.031 134 K CA 0.737 57.131 56.287 0.179 0.000 0.952 134 K CB -0.227 32.446 32.500 0.288 0.000 0.775 134 K HN 0.243 nan 8.250 nan 0.000 0.447 135 R N 0.410 120.952 120.500 0.069 0.000 2.064 135 R HA -0.031 4.309 4.340 -0.000 0.000 0.228 135 R C 1.972 178.294 176.300 0.036 0.000 1.144 135 R CA 1.484 57.612 56.100 0.046 0.000 0.932 135 R CB -0.561 29.758 30.300 0.031 0.000 0.833 135 R HN 0.299 nan 8.270 nan 0.000 0.429 136 A N 0.274 123.110 122.820 0.026 0.000 2.285 136 A HA -0.049 4.271 4.320 -0.000 0.000 0.214 136 A C 1.543 179.141 177.584 0.023 0.000 1.188 136 A CA 1.324 53.373 52.037 0.021 0.000 0.707 136 A CB -0.015 18.994 19.000 0.015 0.000 0.771 136 A HN 0.297 nan 8.150 nan 0.000 0.488 137 V N -1.881 118.053 119.914 0.034 0.000 3.480 137 V HA -0.024 4.096 4.120 -0.000 0.000 0.263 137 V C 2.058 178.179 176.094 0.046 0.000 1.442 137 V CA 0.645 62.967 62.300 0.037 0.000 1.053 137 V CB -0.081 31.768 31.823 0.044 0.000 0.846 137 V HN 0.699 nan 8.190 nan 0.000 0.440 138 Q N 1.490 121.321 119.800 0.052 0.000 2.181 138 Q HA -0.253 4.087 4.340 -0.000 0.000 0.205 138 Q C 1.759 177.782 176.000 0.038 0.000 0.980 138 Q CA 2.291 58.124 55.803 0.051 0.000 0.862 138 Q CB -0.246 28.523 28.738 0.051 0.000 0.905 138 Q HN 0.806 nan 8.270 nan 0.000 0.429 139 N N 0.463 119.181 118.700 0.031 0.000 2.091 139 N HA -0.231 4.509 4.740 -0.000 0.000 0.193 139 N C 1.761 177.286 175.510 0.025 0.000 1.021 139 N CA 1.005 54.070 53.050 0.024 0.000 0.862 139 N CB -0.338 38.160 38.487 0.019 0.000 1.018 139 N HN 0.326 nan 8.380 nan 0.000 0.429 140 A N 0.421 123.258 122.820 0.028 0.000 2.194 140 A HA -0.135 4.185 4.320 -0.000 0.000 0.220 140 A C 2.018 179.621 177.584 0.033 0.000 1.162 140 A CA 1.268 53.322 52.037 0.029 0.000 0.674 140 A CB -0.350 18.671 19.000 0.035 0.000 0.789 140 A HN 0.258 nan 8.150 nan 0.000 0.470 141 M N -2.240 117.381 119.600 0.034 0.000 2.414 141 M HA 0.254 4.734 4.480 -0.000 0.000 0.251 141 M C 1.753 178.069 176.300 0.026 0.000 1.116 141 M CA 0.720 56.041 55.300 0.035 0.000 1.056 141 M CB 0.151 32.773 32.600 0.037 0.000 1.388 141 M HN 0.379 nan 8.290 nan 0.000 0.487 142 R N -0.614 119.899 120.500 0.022 0.000 2.140 142 R HA 0.102 4.442 4.340 -0.000 0.000 0.213 142 R C 0.736 177.045 176.300 0.015 0.000 1.059 142 R CA 0.812 56.923 56.100 0.018 0.000 1.000 142 R CB 0.181 30.490 30.300 0.016 0.000 0.910 142 R HN 0.230 nan 8.270 nan 0.000 0.455 143 L N 0.052 121.283 121.223 0.014 0.000 2.591 143 L HA 0.367 4.707 4.340 -0.000 0.000 0.228 143 L C 1.030 177.905 176.870 0.010 0.000 1.133 143 L CA 1.002 55.848 54.840 0.011 0.000 0.880 143 L CB -0.815 41.250 42.059 0.009 0.000 1.033 143 L HN 0.498 nan 8.230 nan 0.000 0.450 144 G N -1.258 107.550 108.800 0.013 0.000 2.225 144 G HA2 0.374 4.334 3.960 -0.000 0.000 0.203 144 G HA3 0.374 4.334 3.960 -0.000 0.000 0.203 144 G C -0.488 174.424 174.900 0.020 0.000 1.335 144 G CA -0.161 44.947 45.100 0.013 0.000 1.183 144 G HN 0.776 nan 8.290 nan 0.000 0.488 145 A N -1.052 121.776 122.820 0.014 0.000 2.459 145 A HA 0.389 4.709 4.320 -0.000 0.000 0.685 145 A C 0.277 177.896 177.584 0.060 0.000 0.157 145 A CA 1.943 53.995 52.037 0.025 0.000 0.058 145 A CB -1.111 17.910 19.000 0.035 0.000 3.969 145 A HN 2.316 nan 8.150 nan 0.000 0.548 146 K N 1.551 122.017 120.400 0.110 0.000 2.762 146 K HA 0.583 4.903 4.320 -0.000 0.000 0.180 146 K C 0.258 177.019 176.600 0.270 0.000 1.067 146 K CA 0.038 56.431 56.287 0.176 0.000 0.973 146 K CB 0.625 33.248 32.500 0.205 0.000 1.290 146 K HN 2.632 nan 8.250 nan 0.000 0.604 147 G N 2.058 110.956 108.800 0.165 0.000 3.055 147 G HA2 0.013 3.973 3.960 -0.000 0.000 0.685 147 G HA3 0.013 3.973 3.960 -0.000 0.000 0.685 147 G C -1.388 173.603 174.900 0.152 0.000 1.212 147 G CA -0.887 44.291 45.100 0.130 0.000 0.822 147 G HN 0.639 nan 8.290 nan 0.000 0.610 148 I N 1.276 121.905 120.570 0.098 0.000 2.611 148 I HA 0.643 4.813 4.170 -0.000 0.000 0.287 148 I C -0.684 175.494 176.117 0.102 0.000 1.184 148 I CA -1.018 60.356 61.300 0.123 0.000 1.054 148 I CB 1.425 39.487 38.000 0.103 0.000 1.257 148 I HN 0.577 nan 8.210 nan 0.000 0.435 149 K N 7.111 127.610 120.400 0.166 0.000 2.265 149 K HA 0.669 4.989 4.320 -0.000 0.000 0.267 149 K C -1.409 175.409 176.600 0.364 0.000 0.994 149 K CA -0.508 55.858 56.287 0.132 0.000 0.860 149 K CB 1.521 33.975 32.500 -0.077 0.000 1.099 149 K HN 0.486 nan 8.250 nan 0.000 0.448 150 V N 2.796 122.846 119.914 0.225 0.000 3.096 150 V HA 0.502 4.622 4.120 -0.000 0.000 0.319 150 V C -0.585 175.681 176.094 0.287 0.000 1.082 150 V CA -0.721 61.713 62.300 0.224 0.000 1.022 150 V CB 1.694 33.597 31.823 0.132 0.000 1.103 150 V HN 0.889 nan 8.190 nan 0.000 0.455 151 E N 0.523 120.871 120.200 0.247 0.000 2.415 151 E HA 0.468 4.818 4.350 -0.000 0.000 0.302 151 E C -2.167 174.540 176.600 0.177 0.000 0.907 151 E CA -0.316 56.268 56.400 0.306 0.000 0.798 151 E CB 2.092 32.124 29.700 0.554 0.000 1.315 151 E HN 0.419 nan 8.360 nan 0.000 0.396 152 V N 3.314 123.319 119.914 0.152 0.000 2.398 152 V HA 0.336 4.456 4.120 -0.000 0.000 0.286 152 V C 0.571 176.700 176.094 0.058 0.000 1.026 152 V CA -0.515 61.831 62.300 0.077 0.000 0.868 152 V CB 1.551 33.410 31.823 0.060 0.000 0.982 152 V HN 0.752 nan 8.190 nan 0.000 0.443 153 S N 2.847 118.563 115.700 0.027 0.000 2.629 153 S HA 0.321 4.791 4.470 -0.000 0.000 0.250 153 S C 0.850 175.424 174.600 -0.042 0.000 1.318 153 S CA 0.250 58.457 58.200 0.013 0.000 0.970 153 S CB 0.230 63.430 63.200 0.001 0.000 0.996 153 S HN 1.038 nan 8.310 nan 0.000 0.563 154 G N -1.307 107.466 108.800 -0.046 0.000 2.525 154 G HA2 0.468 4.428 3.960 -0.000 0.000 0.287 154 G HA3 0.468 4.428 3.960 -0.000 0.000 0.287 154 G C 0.002 174.837 174.900 -0.109 0.000 1.350 154 G CA -0.523 44.527 45.100 -0.083 0.000 1.039 154 G HN 0.533 nan 8.290 nan 0.000 0.513 155 R N -2.942 117.481 120.500 -0.129 0.000 3.951 155 R HA -0.150 4.190 4.340 -0.000 0.000 0.352 155 R C -0.120 176.080 176.300 -0.167 0.000 1.178 155 R CA 0.378 56.392 56.100 -0.143 0.000 0.949 155 R CB -2.517 27.740 30.300 -0.072 0.000 1.452 155 R HN 0.366 nan 8.270 nan 0.000 0.540 156 L N 0.607 121.665 121.223 -0.276 0.000 2.562 156 L HA 0.414 4.754 4.340 -0.000 0.000 0.271 156 L C 1.733 178.420 176.870 -0.305 0.000 1.167 156 L CA 1.435 56.000 54.840 -0.459 0.000 0.917 156 L CB 0.026 41.419 42.059 -1.109 0.000 1.187 156 L HN 0.439 nan 8.230 nan 0.000 0.482 157 G N 2.252 111.010 108.800 -0.072 0.000 2.877 157 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.279 157 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.279 157 G C 0.307 175.186 174.900 -0.035 0.000 1.431 157 G CA -0.625 44.516 45.100 0.067 0.000 0.883 157 G HN 1.137 nan 8.290 nan 0.000 0.547 158 G N -0.330 108.477 108.800 0.012 0.000 2.369 158 G HA2 0.666 4.626 3.960 -0.000 0.000 0.287 158 G HA3 0.666 4.626 3.960 -0.000 0.000 0.287 158 G C 0.425 175.227 174.900 -0.163 0.000 1.009 158 G CA 1.569 46.599 45.100 -0.116 0.000 1.393 158 G HN 2.290 nan 8.290 nan 0.000 0.432 159 A N 2.325 124.973 122.820 -0.287 0.000 2.560 159 A HA 0.516 4.836 4.320 -0.000 0.000 0.300 159 A C 0.380 177.825 177.584 -0.231 0.000 1.062 159 A CA -0.342 51.577 52.037 -0.198 0.000 0.767 159 A CB 0.870 19.787 19.000 -0.137 0.000 1.288 159 A HN 0.559 nan 8.150 nan 0.000 0.396 160 E N 1.747 121.851 120.200 -0.161 0.000 2.299 160 E HA 0.014 4.364 4.350 -0.000 0.000 0.193 160 E C -0.088 176.452 176.600 -0.100 0.000 0.998 160 E CA 0.561 56.881 56.400 -0.134 0.000 0.851 160 E CB 0.044 29.689 29.700 -0.091 0.000 0.795 160 E HN 0.608 nan 8.360 nan 0.000 0.492 161 I N 2.713 123.229 120.570 -0.089 0.000 2.278 161 I HA 0.186 4.356 4.170 -0.000 0.000 0.296 161 I C 0.445 176.517 176.117 -0.076 0.000 1.121 161 I CA -0.406 60.854 61.300 -0.067 0.000 1.267 161 I CB -0.289 37.680 38.000 -0.051 0.000 1.447 161 I HN -0.041 nan 8.210 nan 0.000 0.509 162 A N 7.860 130.639 122.820 -0.070 0.000 2.531 162 A HA 0.364 4.684 4.320 -0.000 0.000 0.236 162 A C 0.590 178.139 177.584 -0.058 0.000 1.062 162 A CA 0.018 52.013 52.037 -0.071 0.000 0.760 162 A CB 0.385 19.355 19.000 -0.050 0.000 0.995 162 A HN 0.824 nan 8.150 nan 0.000 0.501 163 R N 1.000 121.459 120.500 -0.068 0.000 2.626 163 R HA 0.530 4.870 4.340 -0.000 0.000 0.274 163 R C -0.894 175.390 176.300 -0.027 0.000 1.031 163 R CA -0.304 55.769 56.100 -0.044 0.000 0.898 163 R CB 1.734 32.007 30.300 -0.044 0.000 1.222 163 R HN 0.719 nan 8.270 nan 0.000 0.455 164 T N 1.131 115.695 114.554 0.016 0.000 2.928 164 T HA 0.371 4.721 4.350 -0.000 0.000 0.284 164 T C -0.959 173.818 174.700 0.128 0.000 1.008 164 T CA -0.308 61.838 62.100 0.077 0.000 1.057 164 T CB 1.353 70.288 68.868 0.113 0.000 1.018 164 T HN 0.598 nan 8.240 nan 0.000 0.493 165 E N 1.414 121.744 120.200 0.216 0.000 2.299 165 E HA 0.460 4.810 4.350 -0.000 0.000 0.265 165 E C -0.592 176.348 176.600 0.566 0.000 0.911 165 E CA -0.614 55.968 56.400 0.303 0.000 0.789 165 E CB 1.335 31.148 29.700 0.188 0.000 1.246 165 E HN 0.705 nan 8.360 nan 0.000 0.427 166 W N 1.269 122.741 121.300 0.286 0.000 3.994 166 W HA 0.151 4.811 4.660 -0.000 0.000 0.618 166 W C -0.357 176.443 176.519 0.468 0.000 3.057 166 W CA -0.157 57.374 57.345 0.309 0.000 1.142 166 W CB 0.169 29.768 29.460 0.232 0.000 2.489 166 W HN 0.411 nan 8.180 nan 0.000 0.477 167 Y N 1.563 122.009 120.300 0.243 0.000 2.696 167 Y HA -0.167 4.383 4.550 -0.000 0.000 0.037 167 Y C 0.009 175.878 175.900 -0.051 0.000 1.904 167 Y CA 0.130 58.281 58.100 0.085 0.000 1.277 167 Y CB -1.484 37.041 38.460 0.109 0.000 1.935 167 Y HN 0.195 nan 8.280 nan 0.000 0.281 168 R N 2.109 122.610 120.500 0.001 0.000 2.643 168 R HA 0.758 5.098 4.340 -0.000 0.000 0.269 168 R C -1.062 175.215 176.300 -0.038 0.000 1.037 168 R CA -0.783 55.280 56.100 -0.062 0.000 0.894 168 R CB 2.166 32.325 30.300 -0.235 0.000 1.238 168 R HN 0.424 nan 8.270 nan 0.000 0.459 169 E N 0.447 120.639 120.200 -0.013 0.000 2.450 169 E HA 0.457 4.807 4.350 -0.000 0.000 0.248 169 E C 0.598 177.192 176.600 -0.010 0.000 0.930 169 E CA -0.371 56.027 56.400 -0.004 0.000 0.854 169 E CB 1.130 30.843 29.700 0.022 0.000 1.355 169 E HN 0.763 nan 8.360 nan 0.000 0.402 170 G N 1.602 110.403 108.800 0.003 0.000 2.686 170 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.359 170 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.359 170 G C -0.057 174.819 174.900 -0.041 0.000 1.222 170 G CA 1.540 46.643 45.100 0.005 0.000 0.956 170 G HN 0.629 nan 8.290 nan 0.000 0.565 171 R N -2.114 118.344 120.500 -0.069 0.000 2.515 171 R HA 0.552 4.892 4.340 -0.000 0.000 0.278 171 R C -1.577 174.496 176.300 -0.379 0.000 1.107 171 R CA -0.862 55.116 56.100 -0.203 0.000 0.945 171 R CB 1.602 31.767 30.300 -0.225 0.000 1.219 171 R HN 0.667 nan 8.270 nan 0.000 0.434 172 V N 3.047 122.745 119.914 -0.361 0.000 2.326 172 V HA 0.286 4.406 4.120 -0.000 0.000 0.254 172 V C -1.889 173.965 176.094 -0.401 0.000 1.022 172 V CA -1.312 60.764 62.300 -0.373 0.000 1.074 172 V CB 0.930 32.650 31.823 -0.173 0.000 1.305 172 V HN 0.756 nan 8.190 nan 0.000 0.506 173 P HA 0.059 nan 4.420 nan 0.000 0.235 173 P C 0.714 177.925 177.300 -0.149 0.000 1.765 173 P CA -0.242 62.670 63.100 -0.315 0.000 1.034 173 P CB 0.325 31.817 31.700 -0.347 0.000 1.984 174 L N -2.636 118.507 121.223 -0.133 0.000 2.749 174 L HA 0.051 4.391 4.340 -0.000 0.000 0.245 174 L C 1.500 178.328 176.870 -0.071 0.000 1.156 174 L CA 1.221 56.013 54.840 -0.080 0.000 0.890 174 L CB -1.889 40.066 42.059 -0.174 0.000 1.036 174 L HN 0.217 nan 8.230 nan 0.000 0.441 175 H N -0.393 118.623 119.070 -0.090 0.000 2.586 175 H HA 0.318 4.874 4.556 -0.000 0.000 0.273 175 H C -0.315 174.992 175.328 -0.036 0.000 0.997 175 H CA 0.162 56.172 56.048 -0.064 0.000 1.177 175 H CB 0.532 30.250 29.762 -0.074 0.000 1.471 175 H HN 0.343 nan 8.280 nan 0.000 0.538 176 T N 1.857 116.471 114.554 0.099 0.000 2.772 176 T HA 0.224 4.574 4.350 -0.000 0.000 0.288 176 T C 1.686 176.430 174.700 0.074 0.000 0.994 176 T CA -0.492 61.660 62.100 0.087 0.000 0.951 176 T CB 1.612 70.528 68.868 0.081 0.000 0.933 176 T HN 0.143 nan 8.240 nan 0.000 0.447 177 L N 2.123 123.378 121.223 0.054 0.000 2.083 177 L HA 0.005 4.345 4.340 -0.000 0.000 0.209 177 L C 2.697 179.589 176.870 0.037 0.000 1.083 177 L CA 1.178 56.038 54.840 0.033 0.000 0.752 177 L CB -0.308 41.764 42.059 0.021 0.000 0.899 177 L HN 0.540 nan 8.230 nan 0.000 0.433 178 R N 0.542 121.071 120.500 0.048 0.000 2.307 178 R HA -0.030 4.310 4.340 -0.000 0.000 0.199 178 R C 2.132 178.476 176.300 0.074 0.000 1.000 178 R CA 0.744 56.870 56.100 0.043 0.000 1.023 178 R CB 0.016 30.341 30.300 0.040 0.000 0.908 178 R HN 0.314 nan 8.270 nan 0.000 0.473 179 A N 1.569 124.473 122.820 0.139 0.000 1.898 179 A HA -0.148 4.172 4.320 -0.000 0.000 0.216 179 A C 0.192 177.869 177.584 0.155 0.000 1.181 179 A CA 1.139 53.360 52.037 0.307 0.000 0.620 179 A CB -0.314 18.947 19.000 0.435 0.000 0.819 179 A HN 0.733 nan 8.150 nan 0.000 0.442 180 D N -1.399 119.054 120.400 0.088 0.000 6.013 180 D HA -0.129 4.511 4.640 -0.000 0.000 0.242 180 D C -1.070 175.240 176.300 0.016 0.000 1.609 180 D CA 0.943 54.945 54.000 0.003 0.000 1.473 180 D CB -1.106 39.649 40.800 -0.074 0.000 0.711 180 D HN 0.201 nan 8.370 nan 0.000 0.388 181 I N 2.549 123.168 120.570 0.082 0.000 2.785 181 I HA 0.314 4.484 4.170 -0.000 0.000 0.302 181 I C 0.137 176.314 176.117 0.101 0.000 1.069 181 I CA -0.684 60.706 61.300 0.149 0.000 1.045 181 I CB 1.707 39.871 38.000 0.273 0.000 1.236 181 I HN 0.235 nan 8.210 nan 0.000 0.429 182 D N 3.099 123.559 120.400 0.101 0.000 2.499 182 D HA 0.140 4.780 4.640 -0.000 0.000 0.225 182 D C -1.313 175.021 176.300 0.057 0.000 1.124 182 D CA -0.122 53.907 54.000 0.048 0.000 0.938 182 D CB -0.003 40.801 40.800 0.007 0.000 1.014 182 D HN 0.311 nan 8.370 nan 0.000 0.517 183 Y N 2.810 123.053 120.300 -0.095 0.000 2.352 183 Y HA 0.533 5.083 4.550 -0.000 0.000 0.326 183 Y C -0.564 175.203 175.900 -0.221 0.000 1.166 183 Y CA -0.614 57.340 58.100 -0.244 0.000 1.182 183 Y CB 0.861 39.168 38.460 -0.254 0.000 1.216 183 Y HN 0.343 nan 8.280 nan 0.000 0.474 184 N N 1.825 119.822 118.700 -1.171 0.000 2.935 184 N HA 0.341 5.081 4.740 -0.000 0.000 0.248 184 N C -1.685 173.295 175.510 -0.882 0.000 1.276 184 N CA -0.571 51.964 53.050 -0.860 0.000 0.906 184 N CB 1.441 39.694 38.487 -0.389 0.000 1.564 184 N HN 0.674 nan 8.380 nan 0.000 0.500 185 T N 0.034 114.257 114.554 -0.550 0.000 2.889 185 T HA 0.720 5.070 4.350 -0.000 0.000 0.278 185 T C -0.812 173.764 174.700 -0.207 0.000 0.995 185 T CA -0.620 61.268 62.100 -0.354 0.000 0.966 185 T CB 1.395 70.140 68.868 -0.205 0.000 1.237 185 T HN 0.377 nan 8.240 nan 0.000 0.591 186 S N -0.293 115.324 115.700 -0.138 0.000 2.639 186 S HA 0.217 4.687 4.470 -0.000 0.000 0.319 186 S C -1.448 173.107 174.600 -0.075 0.000 0.991 186 S CA -0.689 57.458 58.200 -0.089 0.000 0.858 186 S CB 0.663 63.810 63.200 -0.088 0.000 1.068 186 S HN 0.656 nan 8.310 nan 0.000 0.458 187 E N 1.788 121.949 120.200 -0.066 0.000 2.561 187 E HA 0.796 5.146 4.350 -0.000 0.000 0.254 187 E C -0.216 176.320 176.600 -0.107 0.000 1.213 187 E CA -0.882 55.439 56.400 -0.132 0.000 0.995 187 E CB 1.311 30.867 29.700 -0.240 0.000 1.233 187 E HN 0.795 nan 8.360 nan 0.000 0.556 188 A N 1.528 124.229 122.820 -0.197 0.000 2.913 188 A HA 0.210 4.530 4.320 -0.000 0.000 0.284 188 A C -1.629 175.916 177.584 -0.066 0.000 1.273 188 A CA -0.717 51.287 52.037 -0.055 0.000 0.899 188 A CB -0.612 18.373 19.000 -0.025 0.000 1.444 188 A HN 0.576 nan 8.150 nan 0.000 0.586 189 H N 1.539 120.603 119.070 -0.010 0.000 3.253 189 H HA 0.365 4.921 4.556 -0.000 0.000 0.250 189 H C 1.030 176.340 175.328 -0.030 0.000 1.051 189 H CA 1.233 57.274 56.048 -0.011 0.000 1.458 189 H CB -0.166 29.589 29.762 -0.012 0.000 1.549 189 H HN 0.475 nan 8.280 nan 0.000 0.506 190 T N -0.098 114.482 114.554 0.044 0.000 2.893 190 T HA 0.085 4.435 4.350 -0.000 0.000 0.281 190 T C 1.840 176.459 174.700 -0.134 0.000 1.027 190 T CA -0.236 61.833 62.100 -0.051 0.000 0.953 190 T CB 0.469 69.285 68.868 -0.086 0.000 1.434 190 T HN 0.690 nan 8.240 nan 0.000 0.597 191 T N -1.100 113.249 114.554 -0.341 0.000 2.822 191 T HA -0.150 4.200 4.350 -0.000 0.000 0.270 191 T C 0.156 174.658 174.700 -0.330 0.000 1.064 191 T CA 1.169 63.011 62.100 -0.431 0.000 1.131 191 T CB -0.880 67.567 68.868 -0.702 0.000 0.858 191 T HN 0.698 nan 8.240 nan 0.000 0.483 192 Y N -1.192 119.113 120.300 0.009 0.000 2.442 192 Y HA 0.646 5.196 4.550 -0.000 0.000 0.330 192 Y C 0.401 176.296 175.900 -0.008 0.000 1.100 192 Y CA -2.145 55.956 58.100 0.002 0.000 1.034 192 Y CB 0.837 39.295 38.460 -0.004 0.000 1.285 192 Y HN 0.452 nan 8.280 nan 0.000 0.440 193 G N 0.348 109.262 108.800 0.189 0.000 2.894 193 G HA2 0.016 3.976 3.960 -0.000 0.000 0.247 193 G HA3 0.016 3.976 3.960 -0.000 0.000 0.247 193 G C -1.450 173.483 174.900 0.055 0.000 1.442 193 G CA -0.393 44.767 45.100 0.099 0.000 0.897 193 G HN 1.342 nan 8.290 nan 0.000 0.550 194 V N 1.222 121.130 119.914 -0.010 0.000 2.315 194 V HA 0.315 4.435 4.120 -0.000 0.000 0.265 194 V C 0.876 176.913 176.094 -0.096 0.000 1.019 194 V CA -0.531 61.706 62.300 -0.105 0.000 0.824 194 V CB 0.757 32.455 31.823 -0.208 0.000 1.072 194 V HN 0.654 nan 8.190 nan 0.000 0.448 195 I N 3.569 124.104 120.570 -0.058 0.000 2.845 195 I HA 0.130 4.300 4.170 -0.000 0.000 0.290 195 I C 1.319 177.397 176.117 -0.066 0.000 1.202 195 I CA 0.963 62.231 61.300 -0.053 0.000 1.406 195 I CB 0.195 38.172 38.000 -0.039 0.000 1.383 195 I HN 0.596 nan 8.210 nan 0.000 0.549 196 G N 5.197 113.968 108.800 -0.049 0.000 2.488 196 G HA2 0.624 4.584 3.960 -0.000 0.000 0.318 196 G HA3 0.624 4.584 3.960 -0.000 0.000 0.318 196 G C -1.085 173.801 174.900 -0.024 0.000 1.188 196 G CA -0.433 44.640 45.100 -0.045 0.000 0.944 196 G HN 0.454 nan 8.290 nan 0.000 0.495 197 V N -0.574 119.315 119.914 -0.042 0.000 3.048 197 V HA 0.728 4.848 4.120 -0.000 0.000 0.303 197 V C -1.513 174.500 176.094 -0.135 0.000 1.214 197 V CA -1.001 61.270 62.300 -0.048 0.000 0.984 197 V CB 2.359 34.153 31.823 -0.049 0.000 1.054 197 V HN 0.783 nan 8.190 nan 0.000 0.430 198 K N 4.326 124.611 120.400 -0.193 0.000 2.541 198 K HA 0.635 4.955 4.320 -0.000 0.000 0.250 198 K C -1.085 175.147 176.600 -0.612 0.000 0.950 198 K CA -0.656 55.324 56.287 -0.511 0.000 0.805 198 K CB 2.250 34.364 32.500 -0.643 0.000 1.166 198 K HN 0.683 nan 8.250 nan 0.000 0.430 199 V N -0.425 119.142 119.914 -0.579 0.000 2.383 199 V HA 0.486 4.606 4.120 -0.000 0.000 0.275 199 V C -0.681 175.230 176.094 -0.304 0.000 1.036 199 V CA -0.605 61.505 62.300 -0.317 0.000 0.889 199 V CB 0.424 32.127 31.823 -0.202 0.000 0.985 199 V HN 0.727 nan 8.190 nan 0.000 0.459 200 W N 5.833 127.191 121.300 0.097 0.000 2.406 200 W HA 0.570 5.230 4.660 -0.000 0.000 0.308 200 W C -0.703 175.861 176.519 0.076 0.000 0.965 200 W CA -1.040 56.370 57.345 0.109 0.000 1.589 200 W CB 1.460 30.951 29.460 0.051 0.000 1.417 200 W HN 0.573 nan 8.180 nan 0.000 0.415 201 I N 3.167 123.876 120.570 0.231 0.000 2.304 201 I HA 0.129 4.299 4.170 -0.000 0.000 0.291 201 I C -0.205 176.035 176.117 0.205 0.000 1.018 201 I CA -0.764 60.641 61.300 0.175 0.000 1.260 201 I CB 0.714 38.763 38.000 0.082 0.000 1.390 201 I HN 0.035 nan 8.210 nan 0.000 0.475 202 F N 7.461 127.448 119.950 0.063 0.000 2.462 202 F HA 0.250 4.777 4.527 -0.000 0.000 0.354 202 F C 0.437 176.251 175.800 0.024 0.000 1.192 202 F CA -0.698 57.326 58.000 0.040 0.000 1.173 202 F CB 0.142 39.157 39.000 0.025 0.000 1.402 202 F HN 0.305 nan 8.300 nan 0.000 0.595 203 K N 5.619 125.822 120.400 -0.329 0.000 2.142 203 K HA 0.433 4.753 4.320 -0.000 0.000 0.250 203 K C 0.711 177.016 176.600 -0.491 0.000 1.148 203 K CA 0.210 56.319 56.287 -0.296 0.000 1.040 203 K CB -0.178 32.221 32.500 -0.168 0.000 1.569 203 K HN 0.931 nan 8.250 nan 0.000 0.361 204 G N 1.908 110.375 108.800 -0.556 0.000 2.877 204 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.279 204 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.279 204 G C 0.298 174.736 174.900 -0.770 0.000 1.431 204 G CA -0.298 44.528 45.100 -0.457 0.000 0.883 204 G HN 0.535 nan 8.290 nan 0.000 0.547 205 E N -0.059 119.980 120.200 -0.268 0.000 3.268 205 E HA 0.386 4.736 4.350 -0.000 0.000 0.447 205 E C 2.081 178.633 176.600 -0.078 0.000 0.300 205 E CA -0.105 56.259 56.400 -0.060 0.000 2.603 205 E CB -0.149 29.623 29.700 0.121 0.000 2.252 205 E HN 1.018 nan 8.360 nan 0.000 0.437 206 I N 0.000 120.566 120.570 -0.007 0.000 2.984 206 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 206 I CA 0.000 61.291 61.300 -0.014 0.000 1.566 206 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 206 I HN 0.000 nan 8.210 nan 0.000 0.494