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 3i5g_1_B DATA FIRST_RESID 7 DATA SEQUENCE RVKLSQRQMQ ELKEAFTMID QDRDGFIGME DLKDMFSSLG RVPPDDELNA DATA SEQUENCE MLKECPGQLN FTAFLTLFGE KVSGTDPEDA LRNAFSMFDE DGQGFIPEDY DATA SEQUENCE LKDLLENMGD NFSKEEIKNV WKDAPLKNKQ FNYNKMVDIK GKAED 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 7 R HA 0.000 nan 4.340 nan 0.000 0.208 7 R C 0.000 176.291 176.300 -0.016 0.000 0.893 7 R CA 0.000 56.091 56.100 -0.016 0.000 0.921 7 R CB 0.000 30.290 30.300 -0.016 0.000 0.687 8 V N 1.622 121.527 119.914 -0.015 0.000 3.244 8 V HA -0.117 4.004 4.120 0.002 0.000 0.273 8 V C 1.621 177.708 176.094 -0.011 0.000 1.180 8 V CA 1.895 64.185 62.300 -0.016 0.000 1.182 8 V CB -0.714 31.100 31.823 -0.014 0.000 0.796 8 V HN 0.225 nan 8.190 nan 0.000 0.543 9 K N 0.522 120.916 120.400 -0.009 0.000 2.521 9 K HA -0.107 4.214 4.320 0.002 0.000 0.198 9 K C 0.848 177.448 176.600 -0.000 0.000 1.046 9 K CA 0.662 56.946 56.287 -0.004 0.000 0.931 9 K CB -1.115 31.382 32.500 -0.005 0.000 0.764 9 K HN 0.646 nan 8.250 nan 0.000 0.487 10 L N 1.812 123.032 121.223 -0.005 0.000 2.505 10 L HA 0.047 4.388 4.340 0.002 0.000 0.275 10 L C -0.282 176.590 176.870 0.004 0.000 1.264 10 L CA 0.091 54.931 54.840 -0.001 0.000 1.148 10 L CB -1.035 41.012 42.059 -0.019 0.000 1.377 10 L HN 0.169 nan 8.230 nan 0.000 0.442 11 S N 1.562 117.270 115.700 0.013 0.000 2.584 11 S HA 0.006 4.477 4.470 0.002 0.000 0.270 11 S C 1.047 175.664 174.600 0.027 0.000 1.346 11 S CA 0.187 58.397 58.200 0.017 0.000 1.018 11 S CB 0.725 63.936 63.200 0.018 0.000 0.899 11 S HN 0.755 nan 8.310 nan 0.000 0.542 12 Q N 0.886 120.702 119.800 0.028 0.000 2.152 12 Q HA -0.254 4.088 4.340 0.002 0.000 0.206 12 Q C 1.819 177.848 176.000 0.048 0.000 0.985 12 Q CA 1.639 57.466 55.803 0.039 0.000 0.863 12 Q CB -0.119 28.637 28.738 0.031 0.000 0.904 12 Q HN 0.699 nan 8.270 nan 0.000 0.422 13 R N 0.338 120.862 120.500 0.040 0.000 2.105 13 R HA -0.129 4.212 4.340 0.002 0.000 0.239 13 R C 2.198 178.532 176.300 0.057 0.000 1.135 13 R CA 1.999 58.125 56.100 0.043 0.000 0.967 13 R CB -0.332 29.989 30.300 0.035 0.000 0.861 13 R HN 0.514 nan 8.270 nan 0.000 0.442 14 Q N -0.966 118.868 119.800 0.056 0.000 2.096 14 Q HA 0.042 4.384 4.340 0.002 0.000 0.197 14 Q C 2.059 178.113 176.000 0.090 0.000 0.964 14 Q CA 1.288 57.133 55.803 0.070 0.000 0.838 14 Q CB -0.015 28.756 28.738 0.054 0.000 0.906 14 Q HN 0.291 nan 8.270 nan 0.000 0.444 15 M N 0.042 119.693 119.600 0.084 0.000 2.099 15 M HA -0.191 4.291 4.480 0.002 0.000 0.262 15 M C 2.292 178.737 176.300 0.242 0.000 1.067 15 M CA 1.371 56.750 55.300 0.130 0.000 1.124 15 M CB -0.176 32.483 32.600 0.099 0.000 1.353 15 M HN 0.071 nan 8.290 nan 0.000 0.410 16 Q N 0.967 120.859 119.800 0.154 0.000 2.084 16 Q HA -0.181 4.160 4.340 0.002 0.000 0.202 16 Q C 1.789 177.856 176.000 0.111 0.000 0.978 16 Q CA 1.717 57.586 55.803 0.109 0.000 0.844 16 Q CB -0.202 28.571 28.738 0.059 0.000 0.898 16 Q HN 0.429 nan 8.270 nan 0.000 0.426 17 E N -0.446 119.823 120.200 0.114 0.000 2.118 17 E HA -0.170 4.181 4.350 0.002 0.000 0.195 17 E C 1.676 178.379 176.600 0.171 0.000 0.992 17 E CA 1.162 57.630 56.400 0.115 0.000 0.804 17 E CB -0.088 29.675 29.700 0.104 0.000 0.741 17 E HN 0.429 nan 8.360 nan 0.000 0.458 18 L N 0.391 121.753 121.223 0.230 0.000 2.478 18 L HA -0.098 4.244 4.340 0.002 0.000 0.223 18 L C 2.340 179.537 176.870 0.545 0.000 1.140 18 L CA 0.397 55.446 54.840 0.348 0.000 0.842 18 L CB -0.128 42.048 42.059 0.195 0.000 0.953 18 L HN -0.025 nan 8.230 nan 0.000 0.452 19 K N 0.652 121.232 120.400 0.299 0.000 2.031 19 K HA -0.128 4.194 4.320 0.002 0.000 0.205 19 K C 1.937 178.545 176.600 0.013 0.000 1.049 19 K CA 1.336 57.538 56.287 -0.142 0.000 0.939 19 K CB 0.023 32.337 32.500 -0.311 0.000 0.717 19 K HN 0.108 nan 8.250 nan 0.000 0.438 20 E N -0.144 120.085 120.200 0.048 0.000 2.204 20 E HA -0.106 4.245 4.350 0.002 0.000 0.194 20 E C 1.785 178.418 176.600 0.055 0.000 0.989 20 E CA 0.920 57.337 56.400 0.028 0.000 0.824 20 E CB -0.006 29.709 29.700 0.025 0.000 0.756 20 E HN 0.408 nan 8.360 nan 0.000 0.477 21 A N 1.203 124.114 122.820 0.152 0.000 1.855 21 A HA -0.163 4.159 4.320 0.002 0.000 0.215 21 A C 1.977 179.623 177.584 0.104 0.000 1.191 21 A CA 1.209 53.352 52.037 0.176 0.000 0.613 21 A CB -0.831 18.364 19.000 0.325 0.000 0.829 21 A HN 0.365 nan 8.150 nan 0.000 0.442 22 F N 1.422 121.352 119.950 -0.034 0.000 2.293 22 F HA -0.068 4.460 4.527 0.002 0.000 0.300 22 F C 1.970 177.618 175.800 -0.252 0.000 1.086 22 F CA 2.045 59.834 58.000 -0.353 0.000 1.375 22 F CB -0.729 38.029 39.000 -0.405 0.000 1.045 22 F HN 0.144 nan 8.300 nan 0.000 0.516 23 T N 1.103 115.411 114.554 -0.411 0.000 2.851 23 T HA -0.102 4.249 4.350 0.002 0.000 0.262 23 T C 2.073 176.554 174.700 -0.365 0.000 1.043 23 T CA 1.499 63.290 62.100 -0.515 0.000 1.140 23 T CB -0.241 68.505 68.868 -0.203 0.000 0.872 23 T HN 0.287 nan 8.240 nan 0.000 0.446 24 M N 0.499 119.964 119.600 -0.225 0.000 2.082 24 M HA -0.086 4.395 4.480 0.002 0.000 0.258 24 M C 2.104 178.283 176.300 -0.202 0.000 1.069 24 M CA 1.703 56.902 55.300 -0.168 0.000 1.102 24 M CB -0.578 31.957 32.600 -0.108 0.000 1.336 24 M HN 0.268 nan 8.290 nan 0.000 0.404 25 I N -0.441 119.978 120.570 -0.252 0.000 2.060 25 I HA -0.304 3.867 4.170 0.002 0.000 0.233 25 I C 1.742 177.697 176.117 -0.269 0.000 1.054 25 I CA 1.094 62.246 61.300 -0.246 0.000 1.318 25 I CB -0.834 37.002 38.000 -0.273 0.000 1.054 25 I HN 0.288 nan 8.210 nan 0.000 0.395 26 D N 0.408 120.555 120.400 -0.422 0.000 2.946 26 D HA -0.411 4.230 4.640 0.002 0.000 0.544 26 D C 1.375 177.545 176.300 -0.216 0.000 0.766 26 D CA 2.479 56.237 54.000 -0.404 0.000 1.300 26 D CB -0.194 40.191 40.800 -0.692 0.000 0.938 26 D HN 0.493 nan 8.370 nan 0.000 0.299 27 Q N -1.851 117.837 119.800 -0.186 0.000 2.282 27 Q HA -0.253 4.089 4.340 0.002 0.000 0.182 27 Q C -0.942 175.027 176.000 -0.052 0.000 0.609 27 Q CA 1.267 57.009 55.803 -0.102 0.000 1.397 27 Q CB -1.214 27.470 28.738 -0.091 0.000 1.458 27 Q HN 0.663 nan 8.270 nan 0.000 0.852 28 D N 1.325 121.697 120.400 -0.045 0.000 2.424 28 D HA -0.017 4.624 4.640 0.002 0.000 0.244 28 D C -0.025 176.328 176.300 0.088 0.000 1.134 28 D CA 0.343 54.358 54.000 0.024 0.000 0.881 28 D CB 0.446 41.281 40.800 0.058 0.000 1.191 28 D HN 0.292 nan 8.370 nan 0.000 0.445 29 R N 3.312 123.855 120.500 0.072 0.000 4.681 29 R HA -0.208 4.134 4.340 0.002 0.000 0.131 29 R C -0.713 175.709 176.300 0.203 0.000 0.234 29 R CA 0.308 56.459 56.100 0.085 0.000 0.874 29 R CB -1.178 29.134 30.300 0.019 0.000 1.029 29 R HN 0.437 nan 8.270 nan 0.000 0.297 30 D N 1.085 121.574 120.400 0.148 0.000 3.082 30 D HA -0.140 4.502 4.640 0.002 0.000 0.234 30 D C 0.722 177.148 176.300 0.209 0.000 1.159 30 D CA 2.183 56.279 54.000 0.159 0.000 0.875 30 D CB -1.270 39.625 40.800 0.159 0.000 0.946 30 D HN 1.027 nan 8.370 nan 0.000 0.411 31 G N 0.730 109.594 108.800 0.107 0.000 2.462 31 G HA2 -0.160 3.801 3.960 0.002 0.000 0.283 31 G HA3 -0.160 3.801 3.960 0.002 0.000 0.283 31 G C -0.367 174.444 174.900 -0.148 0.000 1.043 31 G CA -0.160 44.970 45.100 0.050 0.000 1.300 31 G HN 0.428 nan 8.290 nan 0.000 0.518 32 F N 0.337 120.335 119.950 0.081 0.000 2.991 32 F HA 0.323 4.851 4.527 0.002 0.000 0.355 32 F C 0.669 176.468 175.800 -0.003 0.000 1.262 32 F CA -1.049 57.008 58.000 0.095 0.000 1.127 32 F CB 1.167 40.201 39.000 0.057 0.000 1.447 32 F HN 0.192 nan 8.300 nan 0.000 0.584 33 I N 3.807 124.445 120.570 0.114 0.000 2.624 33 I HA 0.095 4.266 4.170 0.002 0.000 0.307 33 I C 1.108 177.272 176.117 0.078 0.000 1.191 33 I CA 0.391 61.690 61.300 -0.003 0.000 1.708 33 I CB -0.616 37.330 38.000 -0.089 0.000 1.521 33 I HN 0.675 nan 8.210 nan 0.000 0.805 34 G N 4.478 113.324 108.800 0.075 0.000 2.535 34 G HA2 0.288 4.249 3.960 0.002 0.000 0.303 34 G HA3 0.288 4.249 3.960 0.002 0.000 0.303 34 G C 1.034 175.965 174.900 0.052 0.000 1.237 34 G CA -0.625 44.519 45.100 0.073 0.000 0.986 34 G HN 0.316 nan 8.290 nan 0.000 0.494 35 M N -0.399 119.233 119.600 0.053 0.000 2.226 35 M HA -0.177 4.305 4.480 0.002 0.000 0.257 35 M C 2.297 178.629 176.300 0.052 0.000 1.070 35 M CA 1.925 57.259 55.300 0.056 0.000 1.087 35 M CB -1.154 31.472 32.600 0.043 0.000 1.278 35 M HN 0.712 nan 8.290 nan 0.000 0.426 36 E N 0.159 120.380 120.200 0.034 0.000 2.031 36 E HA -0.216 4.136 4.350 0.002 0.000 0.193 36 E C 1.599 178.208 176.600 0.016 0.000 0.994 36 E CA 1.572 57.988 56.400 0.027 0.000 0.800 36 E CB -0.302 29.406 29.700 0.013 0.000 0.752 36 E HN 0.500 nan 8.360 nan 0.000 0.447 37 D N 0.697 121.095 120.400 -0.003 0.000 2.220 37 D HA -0.194 4.447 4.640 0.002 0.000 0.198 37 D C 1.865 178.137 176.300 -0.048 0.000 1.001 37 D CA 1.013 54.989 54.000 -0.041 0.000 0.875 37 D CB -0.108 40.655 40.800 -0.061 0.000 0.921 37 D HN 0.130 nan 8.370 nan 0.000 0.454 38 L N 0.233 121.454 121.223 -0.003 0.000 2.013 38 L HA -0.093 4.249 4.340 0.002 0.000 0.204 38 L C 2.433 179.357 176.870 0.091 0.000 1.081 38 L CA 1.076 55.923 54.840 0.011 0.000 0.751 38 L CB -0.523 41.598 42.059 0.103 0.000 0.901 38 L HN 0.070 nan 8.230 nan 0.000 0.440 39 K N -0.062 120.447 120.400 0.182 0.000 2.113 39 K HA -0.236 4.085 4.320 0.002 0.000 0.208 39 K C 1.450 178.148 176.600 0.164 0.000 1.047 39 K CA 2.116 58.551 56.287 0.246 0.000 0.928 39 K CB -0.560 32.026 32.500 0.144 0.000 0.716 39 K HN 0.159 nan 8.250 nan 0.000 0.446 40 D N 0.844 121.286 120.400 0.071 0.000 2.116 40 D HA -0.193 4.449 4.640 0.002 0.000 0.193 40 D C 1.861 178.167 176.300 0.010 0.000 0.998 40 D CA 1.652 55.671 54.000 0.030 0.000 0.836 40 D CB -0.205 40.592 40.800 -0.004 0.000 0.951 40 D HN 0.174 nan 8.370 nan 0.000 0.449 41 M N -0.333 119.235 119.600 -0.054 0.000 2.082 41 M HA -0.143 4.338 4.480 0.002 0.000 0.258 41 M C 1.292 177.518 176.300 -0.123 0.000 1.069 41 M CA 1.430 56.642 55.300 -0.147 0.000 1.102 41 M CB -0.788 31.637 32.600 -0.291 0.000 1.336 41 M HN -0.008 nan 8.290 nan 0.000 0.404 42 F N -0.289 119.668 119.950 0.012 0.000 2.664 42 F HA -0.081 4.448 4.527 0.002 0.000 0.297 42 F C 2.625 178.431 175.800 0.011 0.000 1.164 42 F CA 1.116 59.125 58.000 0.016 0.000 1.472 42 F CB -1.182 37.829 39.000 0.019 0.000 1.108 42 F HN 0.308 nan 8.300 nan 0.000 0.596 43 S N -0.974 114.809 115.700 0.138 0.000 2.356 43 S HA -0.082 4.390 4.470 0.002 0.000 0.219 43 S C 2.110 176.746 174.600 0.059 0.000 1.036 43 S CA 1.231 59.483 58.200 0.088 0.000 0.965 43 S CB -0.265 62.967 63.200 0.054 0.000 0.864 43 S HN 0.196 nan 8.310 nan 0.000 0.471 44 S N 1.669 117.388 115.700 0.030 0.000 2.650 44 S HA 0.280 4.751 4.470 0.002 0.000 0.219 44 S C 1.213 175.826 174.600 0.023 0.000 0.960 44 S CA -0.101 58.109 58.200 0.016 0.000 0.925 44 S CB 0.028 63.224 63.200 -0.006 0.000 0.775 44 S HN 0.377 nan 8.310 nan 0.000 0.525 45 L N 0.897 122.150 121.223 0.050 0.000 2.477 45 L HA 0.210 4.552 4.340 0.002 0.000 0.220 45 L C 1.313 178.248 176.870 0.108 0.000 1.106 45 L CA 0.861 55.745 54.840 0.074 0.000 0.851 45 L CB -0.997 41.122 42.059 0.100 0.000 0.994 45 L HN 0.483 nan 8.230 nan 0.000 0.462 46 G N 1.760 110.621 108.800 0.100 0.000 2.298 46 G HA2 -0.286 3.675 3.960 0.002 0.000 0.287 46 G HA3 -0.286 3.675 3.960 0.002 0.000 0.287 46 G C 0.180 175.135 174.900 0.092 0.000 1.075 46 G CA 0.562 45.710 45.100 0.080 0.000 0.960 46 G HN 0.438 nan 8.290 nan 0.000 0.502 47 R N -2.092 118.480 120.500 0.119 0.000 2.728 47 R HA 0.448 4.790 4.340 0.002 0.000 0.274 47 R C -0.123 176.178 176.300 0.001 0.000 1.030 47 R CA -0.845 55.299 56.100 0.073 0.000 0.876 47 R CB 1.200 31.561 30.300 0.102 0.000 1.259 47 R HN 0.220 nan 8.270 nan 0.000 0.468 48 V N 2.728 122.590 119.914 -0.087 0.000 2.637 48 V HA 0.254 4.376 4.120 0.002 0.000 0.296 48 V C -2.102 173.772 176.094 -0.366 0.000 1.046 48 V CA -0.648 61.559 62.300 -0.156 0.000 1.066 48 V CB 0.788 32.543 31.823 -0.113 0.000 0.968 48 V HN 0.640 nan 8.190 nan 0.000 0.483 49 P HA 0.558 nan 4.420 nan 0.000 0.304 49 P C -2.882 174.311 177.300 -0.177 0.000 1.435 49 P CA -1.723 61.156 63.100 -0.368 0.000 1.011 49 P CB 1.313 32.922 31.700 -0.152 0.000 0.994 50 P HA 0.320 nan 4.420 nan 0.000 0.304 50 P C 0.317 177.595 177.300 -0.037 0.000 1.360 50 P CA -0.391 62.660 63.100 -0.082 0.000 0.869 50 P CB 1.259 32.910 31.700 -0.082 0.000 0.988 51 D N 1.230 121.620 120.400 -0.016 0.000 2.327 51 D HA -0.227 4.414 4.640 0.002 0.000 0.205 51 D C 1.352 177.659 176.300 0.013 0.000 1.036 51 D CA 1.475 55.478 54.000 0.005 0.000 0.897 51 D CB -0.152 40.651 40.800 0.005 0.000 1.117 51 D HN 0.456 nan 8.370 nan 0.000 0.471 52 D N 0.433 120.838 120.400 0.008 0.000 2.248 52 D HA -0.211 4.431 4.640 0.002 0.000 0.189 52 D C 1.975 178.287 176.300 0.020 0.000 1.011 52 D CA 1.519 55.527 54.000 0.013 0.000 0.868 52 D CB -0.160 40.644 40.800 0.007 0.000 0.931 52 D HN 0.467 nan 8.370 nan 0.000 0.449 53 E N -0.054 120.154 120.200 0.013 0.000 2.038 53 E HA -0.201 4.150 4.350 0.002 0.000 0.195 53 E C 2.311 178.941 176.600 0.050 0.000 1.000 53 E CA 0.474 56.887 56.400 0.023 0.000 0.803 53 E CB -0.310 29.391 29.700 0.000 0.000 0.750 53 E HN 0.182 nan 8.360 nan 0.000 0.448 54 L N 2.148 123.403 121.223 0.053 0.000 2.137 54 L HA -0.246 4.095 4.340 0.002 0.000 0.213 54 L C 1.888 178.814 176.870 0.093 0.000 1.085 54 L CA 1.770 56.669 54.840 0.099 0.000 0.760 54 L CB -0.583 41.533 42.059 0.095 0.000 0.893 54 L HN 0.204 nan 8.230 nan 0.000 0.434 55 N N -1.173 117.567 118.700 0.066 0.000 2.336 55 N HA -0.081 4.661 4.740 0.002 0.000 0.177 55 N C 1.800 177.347 175.510 0.061 0.000 1.018 55 N CA 0.807 53.893 53.050 0.061 0.000 0.878 55 N CB 0.124 38.637 38.487 0.044 0.000 0.997 55 N HN 0.401 nan 8.380 nan 0.000 0.433 56 A N 1.262 124.115 122.820 0.054 0.000 2.024 56 A HA -0.100 4.222 4.320 0.002 0.000 0.220 56 A C 2.152 179.776 177.584 0.066 0.000 1.164 56 A CA 0.993 53.060 52.037 0.050 0.000 0.643 56 A CB -0.441 18.582 19.000 0.039 0.000 0.806 56 A HN 0.367 nan 8.150 nan 0.000 0.451 57 M N -0.917 118.735 119.600 0.087 0.000 2.319 57 M HA -0.002 4.479 4.480 0.002 0.000 0.265 57 M C 1.978 178.349 176.300 0.119 0.000 1.068 57 M CA 0.904 56.272 55.300 0.113 0.000 1.118 57 M CB -0.257 32.431 32.600 0.147 0.000 1.395 57 M HN 0.382 nan 8.290 nan 0.000 0.435 58 L N 0.125 121.411 121.223 0.105 0.000 2.027 58 L HA -0.220 4.122 4.340 0.002 0.000 0.206 58 L C 2.312 179.234 176.870 0.087 0.000 1.074 58 L CA 1.471 56.372 54.840 0.103 0.000 0.745 58 L CB -0.589 41.522 42.059 0.087 0.000 0.898 58 L HN 0.294 nan 8.230 nan 0.000 0.433 59 K N 0.121 120.563 120.400 0.070 0.000 2.148 59 K HA -0.306 4.015 4.320 0.002 0.000 0.213 59 K C 1.756 178.391 176.600 0.057 0.000 1.050 59 K CA 2.132 58.452 56.287 0.055 0.000 0.932 59 K CB -0.306 32.221 32.500 0.045 0.000 0.717 59 K HN 0.445 nan 8.250 nan 0.000 0.462 60 E N -0.029 120.212 120.200 0.069 0.000 2.171 60 E HA -0.179 4.172 4.350 0.002 0.000 0.197 60 E C 0.983 177.623 176.600 0.068 0.000 0.997 60 E CA 1.102 57.542 56.400 0.068 0.000 0.810 60 E CB -0.237 29.513 29.700 0.084 0.000 0.738 60 E HN 0.480 nan 8.360 nan 0.000 0.467 61 C N -1.873 117.474 119.300 0.080 0.000 2.454 61 C HA 0.437 4.898 4.460 0.002 0.000 0.336 61 C C -1.491 173.537 174.990 0.063 0.000 1.189 61 C CA -2.204 56.857 59.018 0.071 0.000 1.877 61 C CB 1.450 29.245 27.740 0.091 0.000 2.348 61 C HN -0.018 nan 8.230 nan 0.000 0.508 62 P HA 0.101 nan 4.420 nan 0.000 0.219 62 P C 0.623 177.955 177.300 0.053 0.000 1.161 62 P CA 2.757 65.884 63.100 0.045 0.000 0.909 62 P CB -0.139 31.585 31.700 0.040 0.000 0.793 63 G N -2.997 105.845 108.800 0.070 0.000 2.341 63 G HA2 0.342 4.303 3.960 0.002 0.000 0.300 63 G HA3 0.342 4.303 3.960 0.002 0.000 0.300 63 G C -1.779 173.188 174.900 0.112 0.000 1.706 63 G CA -0.598 44.549 45.100 0.077 0.000 0.916 63 G HN 0.121 nan 8.290 nan 0.000 0.716 64 Q N -1.248 118.634 119.800 0.137 0.000 3.021 64 Q HA -0.183 4.158 4.340 0.002 0.000 0.089 64 Q C -1.194 175.003 176.000 0.329 0.000 1.598 64 Q CA 0.126 56.076 55.803 0.245 0.000 0.366 64 Q CB -0.266 28.599 28.738 0.211 0.000 0.605 64 Q HN 1.217 nan 8.270 nan 0.000 0.321 65 L N 5.314 126.756 121.223 0.364 0.000 2.297 65 L HA 0.321 4.662 4.340 0.002 0.000 0.277 65 L C 0.374 177.290 176.870 0.077 0.000 1.040 65 L CA -0.053 54.918 54.840 0.218 0.000 0.867 65 L CB 0.727 42.906 42.059 0.200 0.000 1.244 65 L HN 0.602 nan 8.230 nan 0.000 0.433 66 N N 3.915 122.517 118.700 -0.163 0.000 2.031 66 N HA 0.030 4.771 4.740 0.002 0.000 0.226 66 N C 0.584 175.857 175.510 -0.395 0.000 1.175 66 N CA 0.803 53.576 53.050 -0.461 0.000 0.987 66 N CB -0.410 37.791 38.487 -0.476 0.000 1.230 66 N HN 0.481 nan 8.380 nan 0.000 0.452 67 F N -1.231 118.270 119.950 -0.749 0.000 2.784 67 F HA 0.360 4.888 4.527 0.002 0.000 0.316 67 F C 1.731 177.299 175.800 -0.387 0.000 1.026 67 F CA 0.152 57.565 58.000 -0.980 0.000 1.188 67 F CB -0.353 37.827 39.000 -1.367 0.000 0.999 67 F HN 0.082 nan 8.300 nan 0.000 0.605 68 T N 0.994 115.308 114.554 -0.400 0.000 2.643 68 T HA -0.106 4.245 4.350 0.002 0.000 0.264 68 T C 2.235 176.753 174.700 -0.303 0.000 1.045 68 T CA 1.868 63.757 62.100 -0.352 0.000 1.155 68 T CB -0.866 67.898 68.868 -0.173 0.000 0.863 68 T HN 0.276 nan 8.240 nan 0.000 0.420 69 A N 0.877 123.593 122.820 -0.173 0.000 2.024 69 A HA -0.066 4.256 4.320 0.002 0.000 0.220 69 A C 1.972 179.498 177.584 -0.096 0.000 1.164 69 A CA 1.281 53.265 52.037 -0.089 0.000 0.643 69 A CB -0.996 18.003 19.000 -0.003 0.000 0.806 69 A HN 0.466 nan 8.150 nan 0.000 0.451 70 F N 0.130 119.862 119.950 -0.364 0.000 2.365 70 F HA -0.021 4.508 4.527 0.002 0.000 0.300 70 F C 1.737 177.157 175.800 -0.633 0.000 1.090 70 F CA 0.991 58.725 58.000 -0.444 0.000 1.408 70 F CB -0.089 38.643 39.000 -0.447 0.000 1.060 70 F HN 0.145 nan 8.300 nan 0.000 0.534 71 L N -1.603 119.242 121.223 -0.631 0.000 2.168 71 L HA -0.097 4.245 4.340 0.002 0.000 0.203 71 L C 2.241 178.929 176.870 -0.304 0.000 1.078 71 L CA 1.233 55.721 54.840 -0.588 0.000 0.780 71 L CB -1.028 40.688 42.059 -0.572 0.000 0.939 71 L HN -0.086 nan 8.230 nan 0.000 0.451 72 T N 0.765 115.184 114.554 -0.226 0.000 2.833 72 T HA -0.186 4.165 4.350 0.002 0.000 0.269 72 T C 1.826 176.496 174.700 -0.050 0.000 1.054 72 T CA 1.240 63.274 62.100 -0.110 0.000 1.135 72 T CB -0.199 68.619 68.868 -0.084 0.000 0.869 72 T HN 0.108 nan 8.240 nan 0.000 0.466 73 L N 0.386 121.578 121.223 -0.053 0.000 2.083 73 L HA 0.070 4.411 4.340 0.002 0.000 0.209 73 L C 0.782 177.785 176.870 0.221 0.000 1.083 73 L CA 1.630 56.512 54.840 0.071 0.000 0.752 73 L CB -0.669 41.444 42.059 0.091 0.000 0.899 73 L HN 0.128 nan 8.230 nan 0.000 0.433 74 F N 0.435 120.244 119.950 -0.235 0.000 2.913 74 F HA 0.371 4.900 4.527 0.003 0.000 0.293 74 F C 1.673 177.386 175.800 -0.146 0.000 1.223 74 F CA -0.631 57.243 58.000 -0.210 0.000 1.393 74 F CB -0.969 37.859 39.000 -0.288 0.000 1.102 74 F HN 0.111 nan 8.300 nan 0.000 0.524 75 G N 0.156 108.981 108.800 0.041 0.000 3.678 75 G HA2 0.232 4.193 3.960 0.002 0.000 0.287 75 G HA3 0.232 4.193 3.960 0.002 0.000 0.287 75 G C 0.833 175.719 174.900 -0.023 0.000 1.280 75 G CA -0.084 45.014 45.100 -0.003 0.000 1.118 75 G HN 0.589 nan 8.290 nan 0.000 0.563 76 E N -1.567 118.606 120.200 -0.045 0.000 2.633 76 E HA 0.148 4.500 4.350 0.002 0.000 0.214 76 E C 1.588 178.135 176.600 -0.088 0.000 0.898 76 E CA -0.318 56.043 56.400 -0.064 0.000 1.422 76 E CB -0.032 29.625 29.700 -0.073 0.000 1.398 76 E HN 0.179 nan 8.360 nan 0.000 0.752 77 K N 1.505 121.836 120.400 -0.116 0.000 2.116 77 K HA 0.019 4.341 4.320 0.002 0.000 0.203 77 K C 1.833 178.391 176.600 -0.069 0.000 1.052 77 K CA 1.281 57.485 56.287 -0.139 0.000 0.952 77 K CB 0.271 32.630 32.500 -0.235 0.000 0.729 77 K HN 0.050 nan 8.250 nan 0.000 0.446 78 V N 0.818 120.709 119.914 -0.039 0.000 2.323 78 V HA -0.207 3.914 4.120 0.002 0.000 0.244 78 V C 1.967 178.046 176.094 -0.024 0.000 1.041 78 V CA 1.745 64.033 62.300 -0.021 0.000 1.025 78 V CB -0.536 31.280 31.823 -0.012 0.000 0.656 78 V HN 0.319 nan 8.190 nan 0.000 0.451 79 S N 0.875 116.558 115.700 -0.029 0.000 2.490 79 S HA -0.352 4.120 4.470 0.002 0.000 0.291 79 S C 1.837 176.423 174.600 -0.024 0.000 1.182 79 S CA 2.291 60.475 58.200 -0.028 0.000 1.215 79 S CB -0.900 62.280 63.200 -0.033 0.000 1.176 79 S HN 0.765 nan 8.310 nan 0.000 0.440 80 G N -0.545 108.239 108.800 -0.026 0.000 2.727 80 G HA2 0.121 4.082 3.960 0.002 0.000 0.203 80 G HA3 0.121 4.082 3.960 0.002 0.000 0.203 80 G C 0.252 175.143 174.900 -0.015 0.000 1.117 80 G CA 0.278 45.365 45.100 -0.021 0.000 0.817 80 G HN 0.438 nan 8.290 nan 0.000 0.553 81 T N 3.072 117.617 114.554 -0.015 0.000 2.448 81 T HA -0.046 4.305 4.350 0.002 0.000 0.204 81 T C -0.346 174.353 174.700 -0.000 0.000 1.230 81 T CA 0.661 62.757 62.100 -0.007 0.000 3.823 81 T CB -0.571 68.292 68.868 -0.008 0.000 0.634 81 T HN 0.194 nan 8.240 nan 0.000 0.219 82 D N 4.297 124.698 120.400 0.002 0.000 2.345 82 D HA 0.157 4.799 4.640 0.002 0.000 0.247 82 D C -1.371 174.936 176.300 0.013 0.000 1.108 82 D CA -1.288 52.714 54.000 0.004 0.000 0.894 82 D CB 0.906 41.705 40.800 -0.001 0.000 1.203 82 D HN 0.279 nan 8.370 nan 0.000 0.430 83 P HA -0.119 nan 4.420 nan 0.000 0.271 83 P C 0.833 178.149 177.300 0.026 0.000 1.212 83 P CA 0.108 63.219 63.100 0.019 0.000 0.788 83 P CB 0.919 32.630 31.700 0.017 0.000 0.865 84 E N 1.003 121.220 120.200 0.028 0.000 2.094 84 E HA -0.325 4.027 4.350 0.002 0.000 0.232 84 E C 1.198 177.821 176.600 0.040 0.000 1.055 84 E CA 1.872 58.291 56.400 0.032 0.000 0.923 84 E CB -1.074 28.643 29.700 0.029 0.000 0.815 84 E HN 0.412 nan 8.360 nan 0.000 0.502 85 D N 1.287 121.710 120.400 0.039 0.000 2.092 85 D HA -0.180 4.461 4.640 0.002 0.000 0.193 85 D C 2.183 178.512 176.300 0.048 0.000 0.994 85 D CA 1.634 55.661 54.000 0.046 0.000 0.828 85 D CB -0.655 40.169 40.800 0.041 0.000 0.963 85 D HN 0.412 nan 8.370 nan 0.000 0.450 86 A N 1.518 124.359 122.820 0.035 0.000 1.944 86 A HA -0.263 4.058 4.320 0.002 0.000 0.222 86 A C 2.385 179.990 177.584 0.034 0.000 1.237 86 A CA 1.623 53.675 52.037 0.026 0.000 0.668 86 A CB -1.160 17.850 19.000 0.016 0.000 0.830 86 A HN 0.281 nan 8.150 nan 0.000 0.471 87 L N -1.679 119.579 121.223 0.059 0.000 2.093 87 L HA -0.186 4.156 4.340 0.002 0.000 0.208 87 L C 2.953 179.940 176.870 0.195 0.000 1.085 87 L CA 1.503 56.412 54.840 0.115 0.000 0.755 87 L CB -0.346 41.804 42.059 0.151 0.000 0.904 87 L HN 0.440 nan 8.230 nan 0.000 0.435 88 R N -0.517 120.060 120.500 0.129 0.000 2.075 88 R HA -0.179 4.162 4.340 0.002 0.000 0.232 88 R C 1.987 178.309 176.300 0.037 0.000 1.126 88 R CA 1.684 57.854 56.100 0.117 0.000 0.963 88 R CB -0.495 29.892 30.300 0.144 0.000 0.858 88 R HN 0.497 nan 8.270 nan 0.000 0.435 89 N N 0.477 119.205 118.700 0.047 0.000 2.120 89 N HA -0.152 4.590 4.740 0.002 0.000 0.188 89 N C 1.805 177.302 175.510 -0.021 0.000 1.024 89 N CA 0.912 53.975 53.050 0.023 0.000 0.852 89 N CB 0.010 38.513 38.487 0.027 0.000 1.003 89 N HN 0.186 nan 8.380 nan 0.000 0.424 90 A N 0.127 122.929 122.820 -0.030 0.000 1.940 90 A HA -0.136 4.185 4.320 0.002 0.000 0.219 90 A C 1.746 179.246 177.584 -0.141 0.000 1.176 90 A CA 1.140 53.127 52.037 -0.084 0.000 0.631 90 A CB -0.870 18.032 19.000 -0.164 0.000 0.814 90 A HN 0.416 nan 8.150 nan 0.000 0.446 91 F N 0.354 120.106 119.950 -0.330 0.000 2.293 91 F HA -0.069 4.459 4.527 0.002 0.000 0.297 91 F C 2.712 178.193 175.800 -0.532 0.000 1.089 91 F CA 1.207 58.873 58.000 -0.558 0.000 1.377 91 F CB -0.225 38.081 39.000 -1.156 0.000 1.051 91 F HN 0.132 nan 8.300 nan 0.000 0.511 92 S N 0.636 116.143 115.700 -0.322 0.000 2.369 92 S HA -0.301 4.170 4.470 0.002 0.000 0.225 92 S C 1.987 176.629 174.600 0.070 0.000 1.043 92 S CA 1.827 60.019 58.200 -0.013 0.000 1.074 92 S CB -0.612 62.628 63.200 0.067 0.000 0.962 92 S HN 0.359 nan 8.310 nan 0.000 0.433 93 M N -0.034 119.551 119.600 -0.025 0.000 2.507 93 M HA -0.134 4.347 4.480 0.002 0.000 0.258 93 M C 0.203 176.171 176.300 -0.554 0.000 1.081 93 M CA 1.391 56.520 55.300 -0.285 0.000 1.039 93 M CB -0.647 31.684 32.600 -0.447 0.000 1.386 93 M HN 0.231 nan 8.290 nan 0.000 0.459 94 F N -0.888 119.071 119.950 0.014 0.000 2.791 94 F HA 0.275 4.804 4.527 0.002 0.000 0.308 94 F C -0.057 175.877 175.800 0.222 0.000 1.138 94 F CA -1.023 57.023 58.000 0.076 0.000 1.294 94 F CB 0.197 39.092 39.000 -0.175 0.000 0.975 94 F HN -0.097 nan 8.300 nan 0.000 0.512 95 D N -0.026 120.567 120.400 0.321 0.000 2.363 95 D HA 0.251 4.892 4.640 0.002 0.000 0.258 95 D C 0.726 177.177 176.300 0.252 0.000 1.259 95 D CA -0.036 54.188 54.000 0.374 0.000 0.921 95 D CB 0.867 42.009 40.800 0.570 0.000 1.201 95 D HN -0.039 nan 8.370 nan 0.000 0.524 96 E N 0.830 121.148 120.200 0.198 0.000 2.016 96 E HA -0.038 4.313 4.350 0.002 0.000 0.190 96 E C 0.471 177.143 176.600 0.120 0.000 0.985 96 E CA 0.705 57.181 56.400 0.125 0.000 0.802 96 E CB 0.001 29.757 29.700 0.093 0.000 0.762 96 E HN 0.415 nan 8.360 nan 0.000 0.448 97 D N 1.613 122.087 120.400 0.124 0.000 2.385 97 D HA 0.037 4.678 4.640 0.002 0.000 0.260 97 D C -0.161 176.197 176.300 0.096 0.000 1.326 97 D CA 0.141 54.195 54.000 0.090 0.000 1.023 97 D CB -0.303 40.543 40.800 0.078 0.000 1.083 97 D HN 0.118 nan 8.370 nan 0.000 0.517 98 G N 4.537 113.388 108.800 0.085 0.000 2.215 98 G HA2 -0.124 3.837 3.960 0.002 0.000 0.266 98 G HA3 -0.124 3.837 3.960 0.002 0.000 0.266 98 G C 0.239 175.139 174.900 0.001 0.000 0.831 98 G CA 0.309 45.460 45.100 0.085 0.000 1.010 98 G HN 0.670 nan 8.290 nan 0.000 0.346 99 Q N 0.322 120.129 119.800 0.013 0.000 3.245 99 Q HA -0.216 4.126 4.340 0.002 0.000 0.025 99 Q C 1.148 176.737 176.000 -0.684 0.000 1.716 99 Q CA 1.609 57.138 55.803 -0.457 0.000 0.237 99 Q CB -1.278 27.263 28.738 -0.328 0.000 0.587 99 Q HN 2.179 nan 8.270 nan 0.000 0.322 100 G N 0.235 108.191 108.800 -1.407 0.000 2.352 100 G HA2 -0.218 3.743 3.960 0.002 0.000 0.204 100 G HA3 -0.218 3.743 3.960 0.002 0.000 0.204 100 G C 0.121 174.701 174.900 -0.533 0.000 1.004 100 G CA 0.134 44.798 45.100 -0.726 0.000 0.648 100 G HN 0.894 nan 8.290 nan 0.000 0.491 101 F N -0.593 119.351 119.950 -0.009 0.000 2.183 101 F HA -0.210 4.318 4.527 0.002 0.000 0.318 101 F C 1.128 177.082 175.800 0.257 0.000 0.269 101 F CA -0.108 57.962 58.000 0.116 0.000 0.912 101 F CB -1.078 37.929 39.000 0.012 0.000 4.135 101 F HN 0.238 nan 8.300 nan 0.000 0.137 102 I N 2.766 123.734 120.570 0.663 0.000 2.683 102 I HA 0.086 4.258 4.170 0.002 0.000 0.286 102 I C -2.255 174.134 176.117 0.453 0.000 1.175 102 I CA -1.141 60.480 61.300 0.536 0.000 1.429 102 I CB -0.067 38.241 38.000 0.514 0.000 1.371 102 I HN 0.035 nan 8.210 nan 0.000 0.569 103 P HA 0.037 nan 4.420 nan 0.000 0.274 103 P C 0.638 178.128 177.300 0.317 0.000 1.291 103 P CA 0.023 63.310 63.100 0.312 0.000 0.815 103 P CB 0.645 32.502 31.700 0.263 0.000 0.897 104 E N 3.561 123.950 120.200 0.315 0.000 2.340 104 E HA -0.412 3.939 4.350 0.002 0.000 0.246 104 E C 0.952 177.720 176.600 0.281 0.000 1.077 104 E CA 2.313 58.913 56.400 0.332 0.000 1.060 104 E CB -0.157 29.696 29.700 0.255 0.000 0.935 104 E HN 0.495 nan 8.360 nan 0.000 0.495 105 D N -0.398 120.126 120.400 0.207 0.000 2.230 105 D HA -0.276 4.366 4.640 0.002 0.000 0.189 105 D C 1.803 178.246 176.300 0.238 0.000 1.006 105 D CA 1.907 56.013 54.000 0.177 0.000 0.853 105 D CB -1.155 39.722 40.800 0.128 0.000 0.959 105 D HN 0.477 nan 8.370 nan 0.000 0.449 106 Y N 1.219 121.572 120.300 0.089 0.000 1.956 106 Y HA -0.337 4.214 4.550 0.001 0.000 0.258 106 Y C 2.873 178.787 175.900 0.022 0.000 1.152 106 Y CA 1.175 59.318 58.100 0.071 0.000 1.093 106 Y CB -0.520 38.005 38.460 0.108 0.000 0.945 106 Y HN -0.062 nan 8.280 nan 0.000 0.488 107 L N 0.891 122.132 121.223 0.029 0.000 2.103 107 L HA -0.334 4.007 4.340 0.002 0.000 0.215 107 L C 2.561 179.318 176.870 -0.188 0.000 1.080 107 L CA 2.260 56.956 54.840 -0.239 0.000 0.764 107 L CB -0.422 41.466 42.059 -0.285 0.000 0.890 107 L HN 0.301 nan 8.230 nan 0.000 0.435 108 K N -0.449 119.980 120.400 0.048 0.000 2.001 108 K HA -0.253 4.069 4.320 0.002 0.000 0.208 108 K C 1.864 178.483 176.600 0.032 0.000 1.048 108 K CA 1.945 58.304 56.287 0.121 0.000 0.932 108 K CB -0.233 32.457 32.500 0.315 0.000 0.715 108 K HN 0.313 nan 8.250 nan 0.000 0.437 109 D N 0.121 120.564 120.400 0.072 0.000 2.178 109 D HA -0.158 4.483 4.640 0.002 0.000 0.201 109 D C 1.848 178.141 176.300 -0.010 0.000 0.980 109 D CA 0.573 54.611 54.000 0.063 0.000 0.842 109 D CB 0.082 40.961 40.800 0.130 0.000 0.948 109 D HN 0.153 nan 8.370 nan 0.000 0.472 110 L N -0.147 121.017 121.223 -0.098 0.000 2.027 110 L HA -0.000 4.341 4.340 0.002 0.000 0.206 110 L C 2.063 178.721 176.870 -0.354 0.000 1.074 110 L CA 1.494 56.171 54.840 -0.271 0.000 0.745 110 L CB -0.337 41.391 42.059 -0.551 0.000 0.898 110 L HN 0.184 nan 8.230 nan 0.000 0.433 111 L N -1.620 119.351 121.223 -0.421 0.000 2.168 111 L HA -0.047 4.294 4.340 0.002 0.000 0.203 111 L C 2.393 179.087 176.870 -0.294 0.000 1.078 111 L CA 0.841 55.321 54.840 -0.601 0.000 0.780 111 L CB -0.436 41.055 42.059 -0.946 0.000 0.939 111 L HN 0.295 nan 8.230 nan 0.000 0.451 112 E N 1.484 121.614 120.200 -0.118 0.000 2.106 112 E HA -0.190 4.162 4.350 0.002 0.000 0.192 112 E C 0.416 177.028 176.600 0.020 0.000 0.984 112 E CA 1.521 57.935 56.400 0.024 0.000 0.806 112 E CB 0.236 29.977 29.700 0.069 0.000 0.750 112 E HN 0.613 nan 8.360 nan 0.000 0.458 113 N N -0.833 117.861 118.700 -0.010 0.000 2.387 113 N HA 0.231 4.972 4.740 0.002 0.000 0.259 113 N C -0.783 174.721 175.510 -0.010 0.000 1.369 113 N CA -0.079 52.973 53.050 0.003 0.000 0.867 113 N CB 0.688 39.188 38.487 0.021 0.000 1.341 113 N HN -0.032 nan 8.380 nan 0.000 0.495 114 M N -0.656 118.916 119.600 -0.046 0.000 2.631 114 M HA 0.618 5.099 4.480 0.002 0.000 0.288 114 M C 0.680 176.933 176.300 -0.078 0.000 1.260 114 M CA -0.651 54.620 55.300 -0.049 0.000 0.842 114 M CB 2.243 34.812 32.600 -0.050 0.000 1.743 114 M HN 0.169 nan 8.290 nan 0.000 0.461 115 G N 1.140 109.905 108.800 -0.059 0.000 2.614 115 G HA2 -0.209 3.752 3.960 0.002 0.000 0.303 115 G HA3 -0.209 3.752 3.960 0.002 0.000 0.303 115 G C -0.552 174.325 174.900 -0.039 0.000 1.270 115 G CA 0.072 45.134 45.100 -0.064 0.000 0.988 115 G HN 0.798 nan 8.290 nan 0.000 0.551 116 D N 3.067 123.446 120.400 -0.035 0.000 2.517 116 D HA 0.172 4.813 4.640 0.002 0.000 0.220 116 D C 0.700 177.043 176.300 0.071 0.000 1.158 116 D CA -0.177 53.834 54.000 0.017 0.000 0.992 116 D CB -0.531 40.288 40.800 0.031 0.000 1.058 116 D HN 0.346 nan 8.370 nan 0.000 0.516 117 N N 1.326 120.056 118.700 0.050 0.000 2.024 117 N HA -0.182 4.559 4.740 0.002 0.000 0.282 117 N C 0.001 175.653 175.510 0.236 0.000 1.234 117 N CA 0.753 53.854 53.050 0.085 0.000 0.817 117 N CB 0.375 38.894 38.487 0.054 0.000 1.051 117 N HN 0.229 nan 8.380 nan 0.000 0.478 118 F N 0.429 120.338 119.950 -0.068 0.000 2.399 118 F HA 0.231 4.759 4.527 0.001 0.000 0.328 118 F C 0.999 176.773 175.800 -0.042 0.000 1.084 118 F CA -1.088 56.870 58.000 -0.071 0.000 1.053 118 F CB 0.959 39.898 39.000 -0.103 0.000 1.209 118 F HN 0.202 nan 8.300 nan 0.000 0.502 119 S N 2.168 117.872 115.700 0.007 0.000 2.601 119 S HA 0.173 4.644 4.470 0.002 0.000 0.271 119 S C 1.089 175.713 174.600 0.039 0.000 1.305 119 S CA -0.702 57.497 58.200 -0.001 0.000 1.022 119 S CB 0.998 64.159 63.200 -0.064 0.000 0.940 119 S HN 0.507 nan 8.310 nan 0.000 0.525 120 K N 1.093 121.523 120.400 0.050 0.000 2.442 120 K HA -0.099 4.223 4.320 0.002 0.000 0.198 120 K C 1.254 177.894 176.600 0.066 0.000 1.044 120 K CA 1.003 57.337 56.287 0.077 0.000 0.948 120 K CB 0.021 32.559 32.500 0.063 0.000 0.762 120 K HN 0.611 nan 8.250 nan 0.000 0.472 121 E N 0.451 120.664 120.200 0.021 0.000 2.127 121 E HA -0.067 4.285 4.350 0.002 0.000 0.191 121 E C 1.515 178.098 176.600 -0.029 0.000 0.964 121 E CA 0.408 56.810 56.400 0.003 0.000 0.832 121 E CB 0.191 29.879 29.700 -0.020 0.000 0.790 121 E HN 0.295 nan 8.360 nan 0.000 0.465 122 E N 0.992 121.134 120.200 -0.097 0.000 2.208 122 E HA -0.107 4.244 4.350 0.002 0.000 0.193 122 E C 2.074 178.612 176.600 -0.103 0.000 0.988 122 E CA 0.542 56.811 56.400 -0.218 0.000 0.828 122 E CB 0.002 29.377 29.700 -0.542 0.000 0.763 122 E HN 0.255 nan 8.360 nan 0.000 0.478 123 I N 1.408 121.998 120.570 0.034 0.000 2.179 123 I HA -0.316 3.855 4.170 0.002 0.000 0.242 123 I C 2.577 178.734 176.117 0.066 0.000 1.088 123 I CA 1.339 62.693 61.300 0.090 0.000 1.357 123 I CB -0.228 37.905 38.000 0.221 0.000 1.051 123 I HN 0.020 nan 8.210 nan 0.000 0.409 124 K N 1.311 121.825 120.400 0.191 0.000 2.025 124 K HA -0.168 4.153 4.320 0.002 0.000 0.207 124 K C 1.906 178.588 176.600 0.137 0.000 1.049 124 K CA 1.597 58.037 56.287 0.256 0.000 0.933 124 K CB -0.154 32.456 32.500 0.183 0.000 0.714 124 K HN 0.197 nan 8.250 nan 0.000 0.438 125 N N 0.528 119.256 118.700 0.047 0.000 2.184 125 N HA -0.173 4.568 4.740 0.002 0.000 0.190 125 N C 1.696 177.214 175.510 0.014 0.000 1.011 125 N CA 1.682 54.742 53.050 0.016 0.000 0.867 125 N CB -0.215 38.249 38.487 -0.038 0.000 0.993 125 N HN 0.115 nan 8.380 nan 0.000 0.433 126 V N -0.890 119.001 119.914 -0.037 0.000 2.535 126 V HA -0.094 4.028 4.120 0.002 0.000 0.246 126 V C 1.829 177.872 176.094 -0.084 0.000 1.045 126 V CA 0.897 63.133 62.300 -0.106 0.000 1.058 126 V CB -0.543 31.136 31.823 -0.240 0.000 0.689 126 V HN 0.325 nan 8.190 nan 0.000 0.461 127 W N 0.471 121.821 121.300 0.084 0.000 2.436 127 W HA -0.052 4.610 4.660 0.002 0.000 0.284 127 W C 2.478 179.047 176.519 0.084 0.000 1.225 127 W CA 0.644 58.041 57.345 0.087 0.000 1.271 127 W CB -0.113 29.384 29.460 0.063 0.000 1.114 127 W HN 0.086 nan 8.180 nan 0.000 0.559 128 K N 0.312 120.878 120.400 0.278 0.000 2.074 128 K HA -0.248 4.073 4.320 0.002 0.000 0.209 128 K C 1.654 178.347 176.600 0.155 0.000 1.048 128 K CA 1.984 58.380 56.287 0.180 0.000 0.926 128 K CB -0.441 32.130 32.500 0.118 0.000 0.713 128 K HN 0.345 nan 8.250 nan 0.000 0.444 129 D N 0.133 120.620 120.400 0.145 0.000 2.414 129 D HA -0.026 4.615 4.640 0.002 0.000 0.237 129 D C 0.386 176.779 176.300 0.155 0.000 0.975 129 D CA 0.344 54.415 54.000 0.119 0.000 0.917 129 D CB -0.556 40.293 40.800 0.081 0.000 1.061 129 D HN -0.008 nan 8.370 nan 0.000 0.480 130 A N 2.272 125.218 122.820 0.211 0.000 2.290 130 A HA -0.064 4.257 4.320 0.002 0.000 0.313 130 A C -2.278 175.446 177.584 0.234 0.000 0.837 130 A CA -0.076 52.158 52.037 0.327 0.000 1.319 130 A CB -0.918 18.393 19.000 0.517 0.000 0.671 130 A HN 0.256 nan 8.150 nan 0.000 0.303 131 P HA 0.408 nan 4.420 nan 0.000 0.269 131 P C -0.532 176.767 177.300 -0.002 0.000 1.252 131 P CA 0.427 63.492 63.100 -0.058 0.000 0.780 131 P CB 0.379 31.948 31.700 -0.218 0.000 0.829 132 L N 3.614 124.897 121.223 0.101 0.000 2.359 132 L HA 0.689 5.030 4.340 0.002 0.000 0.256 132 L C 0.004 176.932 176.870 0.097 0.000 1.026 132 L CA -0.869 54.068 54.840 0.162 0.000 0.828 132 L CB 2.541 44.763 42.059 0.270 0.000 1.406 132 L HN 0.189 nan 8.230 nan 0.000 0.413 133 K N 0.431 120.890 120.400 0.099 0.000 2.675 133 K HA 0.164 4.486 4.320 0.002 0.000 0.280 133 K C -0.947 175.693 176.600 0.066 0.000 0.993 133 K CA -0.863 55.460 56.287 0.059 0.000 0.863 133 K CB 1.743 34.260 32.500 0.029 0.000 1.438 133 K HN 0.731 nan 8.250 nan 0.000 0.389 134 N N 2.132 120.859 118.700 0.044 0.000 2.701 134 N HA -0.218 4.523 4.740 0.002 0.000 0.250 134 N C -1.038 174.510 175.510 0.064 0.000 1.046 134 N CA 1.082 54.157 53.050 0.043 0.000 0.733 134 N CB -0.701 37.807 38.487 0.036 0.000 0.973 134 N HN 0.522 nan 8.380 nan 0.000 0.541 135 K N -1.288 119.152 120.400 0.067 0.000 3.078 135 K HA -0.291 4.030 4.320 0.002 0.000 0.261 135 K C -0.125 176.559 176.600 0.140 0.000 0.947 135 K CA 0.981 57.315 56.287 0.077 0.000 0.702 135 K CB -0.884 31.637 32.500 0.035 0.000 1.318 135 K HN 0.608 nan 8.250 nan 0.000 0.473 136 Q N -0.005 119.905 119.800 0.183 0.000 2.423 136 Q HA 0.514 4.855 4.340 0.002 0.000 0.278 136 Q C -1.278 174.934 176.000 0.353 0.000 1.097 136 Q CA -0.912 55.040 55.803 0.249 0.000 0.809 136 Q CB 1.378 30.221 28.738 0.174 0.000 1.391 136 Q HN 0.128 nan 8.270 nan 0.000 0.428 137 F N 1.981 122.075 119.950 0.240 0.000 2.378 137 F HA 0.425 4.954 4.527 0.003 0.000 0.325 137 F C -0.213 175.771 175.800 0.306 0.000 1.097 137 F CA -0.529 57.625 58.000 0.257 0.000 1.079 137 F CB 1.176 40.328 39.000 0.254 0.000 1.240 137 F HN 0.489 nan 8.300 nan 0.000 0.519 138 N N 3.661 122.043 118.700 -0.530 0.000 2.626 138 N HA 0.031 4.772 4.740 0.002 0.000 0.249 138 N C 0.135 175.214 175.510 -0.718 0.000 1.021 138 N CA -0.303 52.677 53.050 -0.117 0.000 0.886 138 N CB 0.426 38.842 38.487 -0.119 0.000 1.149 138 N HN 0.691 nan 8.380 nan 0.000 0.517 139 Y N 3.017 122.769 120.300 -0.913 0.000 2.286 139 Y HA 0.215 4.766 4.550 0.002 0.000 0.293 139 Y C 1.417 176.662 175.900 -1.091 0.000 1.124 139 Y CA 0.965 58.401 58.100 -1.107 0.000 1.178 139 Y CB -0.510 37.423 38.460 -0.878 0.000 1.010 139 Y HN 0.302 nan 8.280 nan 0.000 0.536 140 N N 1.221 119.126 118.700 -1.325 0.000 2.289 140 N HA -0.176 4.566 4.740 0.002 0.000 0.184 140 N C 1.657 176.990 175.510 -0.296 0.000 1.016 140 N CA 1.353 54.064 53.050 -0.565 0.000 0.872 140 N CB -0.181 38.071 38.487 -0.391 0.000 0.973 140 N HN 0.587 nan 8.380 nan 0.000 0.433 141 K N -0.384 119.840 120.400 -0.294 0.000 2.305 141 K HA 0.061 4.383 4.320 0.002 0.000 0.199 141 K C 1.792 178.262 176.600 -0.218 0.000 1.047 141 K CA 0.318 56.493 56.287 -0.187 0.000 0.976 141 K CB 0.146 32.559 32.500 -0.145 0.000 0.765 141 K HN -0.048 nan 8.250 nan 0.000 0.474 142 M N 0.637 120.034 119.600 -0.339 0.000 2.287 142 M HA -0.046 4.436 4.480 0.002 0.000 0.266 142 M C 1.871 178.046 176.300 -0.209 0.000 1.079 142 M CA 0.920 56.066 55.300 -0.257 0.000 1.146 142 M CB -0.073 32.361 32.600 -0.278 0.000 1.374 142 M HN -0.038 nan 8.290 nan 0.000 0.435 143 V N 0.698 120.432 119.914 -0.299 0.000 2.407 143 V HA -0.281 3.840 4.120 0.002 0.000 0.248 143 V C 1.998 178.046 176.094 -0.078 0.000 1.055 143 V CA 1.774 63.976 62.300 -0.163 0.000 1.049 143 V CB -0.737 31.005 31.823 -0.136 0.000 0.662 143 V HN 0.378 nan 8.190 nan 0.000 0.455 144 D N 0.022 120.368 120.400 -0.090 0.000 2.117 144 D HA -0.139 4.502 4.640 0.002 0.000 0.197 144 D C 2.099 178.379 176.300 -0.034 0.000 0.987 144 D CA 1.487 55.457 54.000 -0.050 0.000 0.829 144 D CB -0.089 40.680 40.800 -0.052 0.000 0.961 144 D HN 0.412 nan 8.370 nan 0.000 0.460 145 I N 1.328 121.873 120.570 -0.043 0.000 2.208 145 I HA -0.269 3.902 4.170 0.002 0.000 0.245 145 I C 2.279 178.393 176.117 -0.006 0.000 1.097 145 I CA 0.885 62.173 61.300 -0.020 0.000 1.363 145 I CB -0.207 37.783 38.000 -0.017 0.000 1.051 145 I HN -0.084 nan 8.210 nan 0.000 0.413 146 K N 1.167 121.565 120.400 -0.003 0.000 2.000 146 K HA -0.194 4.127 4.320 0.002 0.000 0.218 146 K C 2.076 178.678 176.600 0.004 0.000 1.053 146 K CA 2.056 58.349 56.287 0.010 0.000 0.946 146 K CB -1.464 31.051 32.500 0.026 0.000 0.723 146 K HN 0.457 nan 8.250 nan 0.000 0.446 147 G N 0.214 109.017 108.800 0.005 0.000 2.404 147 G HA2 -0.123 3.839 3.960 0.002 0.000 0.213 147 G HA3 -0.123 3.839 3.960 0.002 0.000 0.213 147 G C -0.274 174.631 174.900 0.009 0.000 1.189 147 G CA 0.563 45.668 45.100 0.008 0.000 0.796 147 G HN 0.326 nan 8.290 nan 0.000 0.532 148 K N -1.563 118.840 120.400 0.005 0.000 6.365 148 K HA 0.022 4.344 4.320 0.002 0.000 0.786 148 K C -0.134 176.473 176.600 0.012 0.000 2.401 148 K CA 0.868 57.159 56.287 0.006 0.000 1.752 148 K CB -1.236 31.269 32.500 0.008 0.000 2.498 148 K HN 0.685 nan 8.250 nan 0.000 0.213 149 A N 3.433 126.258 122.820 0.009 0.000 2.606 149 A HA 0.535 4.856 4.320 0.002 0.000 0.290 149 A C -0.084 177.506 177.584 0.010 0.000 1.174 149 A CA 1.232 53.277 52.037 0.012 0.000 0.958 149 A CB 0.052 19.058 19.000 0.010 0.000 1.194 149 A HN 0.893 nan 8.150 nan 0.000 0.526 150 E N 0.028 120.234 120.200 0.010 0.000 8.976 150 E HA -0.126 4.225 4.350 0.002 0.000 0.525 150 E C -0.996 175.606 176.600 0.003 0.000 1.411 150 E CA 0.829 57.235 56.400 0.010 0.000 2.514 150 E CB -0.940 28.768 29.700 0.013 0.000 1.008 150 E HN 0.421 nan 8.360 nan 0.000 0.264 151 D N 0.000 120.402 120.400 0.003 0.000 6.856 151 D HA 0.000 4.641 4.640 0.002 0.000 0.175 151 D CA 0.000 53.999 54.000 -0.002 0.000 0.868 151 D CB 0.000 40.801 40.800 0.002 0.000 0.688 151 D HN 0.000 nan 8.370 nan 0.000 0.683