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 1qgh_1_K DATA FIRST_RESID 7 DATA SEQUENCE VDTKEFLNHQ VANLNVFTVK IHQIHWYMRG HNFFTLHEKM DDLYSEFGEQ DATA SEQUENCE MDEVAERLLA IGGSPFSTLK EFLENASVEE APYTKPKTMD QLMEDLVGTL DATA SEQUENCE ELLRDEYKQG IELTDKEGDD VTNDMLIAFK ASIDKHIWMF KAFLGKAPLE 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 V HA 0.000 nan 4.120 nan 0.000 0.244 7 V C 0.000 176.122 176.094 0.047 0.000 1.182 7 V CA 0.000 62.332 62.300 0.053 0.000 1.235 7 V CB 0.000 31.876 31.823 0.088 0.000 1.184 8 D N -1.478 118.964 120.400 0.070 0.000 2.583 8 D HA 0.423 5.068 4.640 0.010 0.000 0.248 8 D C 0.426 176.785 176.300 0.098 0.000 1.209 8 D CA 0.418 54.451 54.000 0.056 0.000 0.848 8 D CB 1.391 42.212 40.800 0.035 0.000 1.431 8 D HN 0.371 nan 8.370 nan 0.000 0.436 9 T N 0.608 115.202 114.554 0.067 0.000 2.624 9 T HA -0.193 4.163 4.350 0.010 0.000 0.268 9 T C 1.535 176.318 174.700 0.138 0.000 1.041 9 T CA 1.929 64.090 62.100 0.101 0.000 1.159 9 T CB -0.253 68.637 68.868 0.037 0.000 0.863 9 T HN 0.458 nan 8.240 nan 0.000 0.434 10 K N 0.643 121.084 120.400 0.069 0.000 2.044 10 K HA -0.178 4.148 4.320 0.010 0.000 0.210 10 K C 2.443 179.066 176.600 0.039 0.000 1.049 10 K CA 1.571 57.880 56.287 0.037 0.000 0.927 10 K CB -0.210 32.293 32.500 0.005 0.000 0.713 10 K HN 0.261 nan 8.250 nan 0.000 0.443 11 E N 0.237 120.480 120.200 0.071 0.000 2.106 11 E HA -0.128 4.228 4.350 0.010 0.000 0.192 11 E C 1.578 178.250 176.600 0.121 0.000 0.984 11 E CA 0.739 57.187 56.400 0.079 0.000 0.806 11 E CB -0.249 29.505 29.700 0.089 0.000 0.750 11 E HN 0.252 nan 8.360 nan 0.000 0.458 12 F N 0.503 120.486 119.950 0.056 0.000 2.051 12 F HA -0.208 4.323 4.527 0.007 0.000 0.296 12 F C 1.737 177.599 175.800 0.104 0.000 1.122 12 F CA 1.026 59.079 58.000 0.088 0.000 1.201 12 F CB -0.384 38.641 39.000 0.040 0.000 0.978 12 F HN 0.011 nan 8.300 nan 0.000 0.472 13 L N 1.102 122.363 121.223 0.064 0.000 1.990 13 L HA -0.303 4.043 4.340 0.010 0.000 0.213 13 L C 2.278 179.085 176.870 -0.104 0.000 1.072 13 L CA 1.958 56.777 54.840 -0.034 0.000 0.755 13 L CB -1.695 40.400 42.059 0.060 0.000 0.889 13 L HN 0.252 nan 8.230 nan 0.000 0.432 14 N N -1.686 116.966 118.700 -0.081 0.000 2.309 14 N HA -0.208 4.538 4.740 0.010 0.000 0.182 14 N C 1.989 177.574 175.510 0.125 0.000 1.018 14 N CA 0.875 53.849 53.050 -0.127 0.000 0.876 14 N CB -0.185 38.017 38.487 -0.474 0.000 0.972 14 N HN 0.513 nan 8.380 nan 0.000 0.434 15 H N 0.004 119.078 119.070 0.007 0.000 2.387 15 H HA -0.041 4.521 4.556 0.010 0.000 0.299 15 H C 1.014 176.309 175.328 -0.054 0.000 1.090 15 H CA 1.127 57.205 56.048 0.050 0.000 1.332 15 H CB 0.519 30.247 29.762 -0.056 0.000 1.386 15 H HN 0.242 nan 8.280 nan 0.000 0.516 16 Q N 0.409 120.037 119.800 -0.287 0.000 2.167 16 Q HA -0.067 4.279 4.340 0.010 0.000 0.202 16 Q C 2.720 178.637 176.000 -0.138 0.000 0.970 16 Q CA 0.722 56.380 55.803 -0.242 0.000 0.855 16 Q CB -0.440 28.167 28.738 -0.218 0.000 0.911 16 Q HN 0.362 nan 8.270 nan 0.000 0.438 17 V N 1.542 121.410 119.914 -0.076 0.000 2.332 17 V HA -0.286 3.840 4.120 0.010 0.000 0.248 17 V C 2.397 178.364 176.094 -0.212 0.000 1.055 17 V CA 1.894 64.147 62.300 -0.078 0.000 1.038 17 V CB -1.113 30.741 31.823 0.052 0.000 0.651 17 V HN 0.339 nan 8.190 nan 0.000 0.450 18 A N 0.213 123.010 122.820 -0.038 0.000 1.873 18 A HA -0.216 4.110 4.320 0.010 0.000 0.215 18 A C 2.101 179.544 177.584 -0.235 0.000 1.186 18 A CA 1.993 53.978 52.037 -0.086 0.000 0.616 18 A CB -0.689 18.333 19.000 0.037 0.000 0.823 18 A HN 0.567 nan 8.150 nan 0.000 0.442 19 N N -0.014 118.523 118.700 -0.271 0.000 2.069 19 N HA -0.128 4.618 4.740 0.010 0.000 0.191 19 N C 1.507 176.923 175.510 -0.156 0.000 1.031 19 N CA 1.249 54.158 53.050 -0.235 0.000 0.852 19 N CB -0.545 37.781 38.487 -0.269 0.000 1.018 19 N HN 0.269 nan 8.380 nan 0.000 0.423 20 L N 1.981 123.118 121.223 -0.144 0.000 2.042 20 L HA -0.102 4.244 4.340 0.010 0.000 0.210 20 L C 1.838 178.592 176.870 -0.192 0.000 1.076 20 L CA 1.411 56.200 54.840 -0.085 0.000 0.749 20 L CB -1.240 40.781 42.059 -0.063 0.000 0.893 20 L HN 0.263 nan 8.230 nan 0.000 0.432 21 N N -0.712 117.763 118.700 -0.375 0.000 2.223 21 N HA -0.129 4.617 4.740 0.010 0.000 0.185 21 N C 1.834 177.218 175.510 -0.209 0.000 1.016 21 N CA 1.315 54.105 53.050 -0.434 0.000 0.863 21 N CB 0.118 38.003 38.487 -1.003 0.000 0.983 21 N HN 0.214 nan 8.380 nan 0.000 0.429 22 V N 0.969 120.800 119.914 -0.138 0.000 2.407 22 V HA -0.151 3.975 4.120 0.010 0.000 0.245 22 V C 2.037 178.130 176.094 -0.001 0.000 1.041 22 V CA 0.959 63.236 62.300 -0.037 0.000 1.040 22 V CB -0.636 31.173 31.823 -0.024 0.000 0.671 22 V HN 0.133 nan 8.190 nan 0.000 0.455 23 F N 1.411 121.224 119.950 -0.227 0.000 2.126 23 F HA -0.219 4.313 4.527 0.008 0.000 0.299 23 F C 2.570 178.189 175.800 -0.301 0.000 1.096 23 F CA 2.274 60.105 58.000 -0.283 0.000 1.255 23 F CB -0.980 37.802 39.000 -0.364 0.000 0.997 23 F HN 0.121 nan 8.300 nan 0.000 0.479 24 T N -0.364 113.960 114.554 -0.383 0.000 2.788 24 T HA -0.114 4.241 4.350 0.010 0.000 0.268 24 T C 2.168 176.656 174.700 -0.353 0.000 1.044 24 T CA 1.555 63.305 62.100 -0.583 0.000 1.139 24 T CB -0.445 68.058 68.868 -0.609 0.000 0.867 24 T HN 0.089 nan 8.240 nan 0.000 0.454 25 V N 1.206 121.023 119.914 -0.162 0.000 2.548 25 V HA -0.045 4.081 4.120 0.010 0.000 0.249 25 V C 2.442 178.496 176.094 -0.067 0.000 1.055 25 V CA 1.540 63.823 62.300 -0.029 0.000 1.065 25 V CB -0.472 31.388 31.823 0.062 0.000 0.681 25 V HN 0.457 nan 8.190 nan 0.000 0.462 26 K N 0.351 120.695 120.400 -0.094 0.000 2.057 26 K HA -0.131 4.195 4.320 0.010 0.000 0.206 26 K C 2.106 178.607 176.600 -0.165 0.000 1.050 26 K CA 1.538 57.787 56.287 -0.065 0.000 0.935 26 K CB -0.205 32.306 32.500 0.019 0.000 0.715 26 K HN 0.411 nan 8.250 nan 0.000 0.439 27 I N 0.686 121.047 120.570 -0.349 0.000 2.208 27 I HA -0.308 3.868 4.170 0.010 0.000 0.245 27 I C 2.290 178.219 176.117 -0.313 0.000 1.097 27 I CA 1.162 62.218 61.300 -0.407 0.000 1.363 27 I CB -0.403 37.241 38.000 -0.594 0.000 1.051 27 I HN 0.297 nan 8.210 nan 0.000 0.413 28 H N 0.307 119.112 119.070 -0.440 0.000 2.423 28 H HA -0.171 4.391 4.556 0.011 0.000 0.297 28 H C 2.126 176.922 175.328 -0.885 0.000 1.075 28 H CA 1.398 56.898 56.048 -0.912 0.000 1.342 28 H CB -0.219 28.792 29.762 -1.252 0.000 1.395 28 H HN 0.456 nan 8.280 nan 0.000 0.530 29 Q N 0.497 120.150 119.800 -0.245 0.000 2.061 29 Q HA -0.120 4.226 4.340 0.010 0.000 0.204 29 Q C 2.254 178.329 176.000 0.124 0.000 0.984 29 Q CA 1.629 57.486 55.803 0.090 0.000 0.846 29 Q CB -0.107 28.735 28.738 0.174 0.000 0.902 29 Q HN 0.410 nan 8.270 nan 0.000 0.421 30 I N 0.171 120.750 120.570 0.015 0.000 2.163 30 I HA -0.304 3.872 4.170 0.010 0.000 0.243 30 I C 2.502 178.644 176.117 0.042 0.000 1.085 30 I CA 1.673 62.990 61.300 0.029 0.000 1.347 30 I CB -0.502 37.473 38.000 -0.042 0.000 1.044 30 I HN 0.421 nan 8.210 nan 0.000 0.408 31 H N -0.014 118.962 119.070 -0.156 0.000 2.422 31 H HA -0.227 4.336 4.556 0.012 0.000 0.298 31 H C 1.829 177.214 175.328 0.096 0.000 1.098 31 H CA 1.910 57.874 56.048 -0.140 0.000 1.315 31 H CB 0.003 29.546 29.762 -0.366 0.000 1.382 31 H HN 0.302 nan 8.280 nan 0.000 0.523 32 W N -0.675 120.573 121.300 -0.086 0.000 2.525 32 W HA 0.020 4.686 4.660 0.010 0.000 0.288 32 W C 1.445 177.730 176.519 -0.389 0.000 1.200 32 W CA 0.546 57.705 57.345 -0.310 0.000 1.349 32 W CB -1.051 28.137 29.460 -0.453 0.000 1.102 32 W HN 0.254 nan 8.180 nan 0.000 0.558 33 Y N 0.414 120.726 120.300 0.020 0.000 2.500 33 Y HA 0.079 4.634 4.550 0.010 0.000 0.270 33 Y C 1.640 177.479 175.900 -0.102 0.000 1.134 33 Y CA 0.068 58.029 58.100 -0.233 0.000 1.293 33 Y CB -0.729 37.209 38.460 -0.871 0.000 1.063 33 Y HN -0.227 nan 8.280 nan 0.000 0.534 34 M N 0.729 120.418 119.600 0.149 0.000 2.252 34 M HA 0.282 4.768 4.480 0.010 0.000 0.329 34 M C -0.498 175.948 176.300 0.244 0.000 1.101 34 M CA 0.895 56.310 55.300 0.193 0.000 1.117 34 M CB 0.722 33.421 32.600 0.165 0.000 1.563 34 M HN 0.018 nan 8.290 nan 0.000 0.445 35 R N 1.189 121.808 120.500 0.199 0.000 2.710 35 R HA 0.844 5.190 4.340 0.010 0.000 0.270 35 R C -0.765 175.622 176.300 0.145 0.000 1.021 35 R CA -0.408 55.757 56.100 0.108 0.000 0.889 35 R CB 2.353 32.681 30.300 0.046 0.000 1.243 35 R HN 1.172 nan 8.270 nan 0.000 0.464 36 G N -0.091 108.772 108.800 0.104 0.000 2.381 36 G HA2 -0.120 3.846 3.960 0.010 0.000 0.672 36 G HA3 -0.120 3.846 3.960 0.010 0.000 0.672 36 G C 0.049 175.056 174.900 0.178 0.000 1.324 36 G CA -0.812 44.400 45.100 0.187 0.000 0.975 36 G HN 0.759 nan 8.290 nan 0.000 0.593 37 H N 0.099 119.245 119.070 0.127 0.000 2.489 37 H HA -0.089 4.473 4.556 0.010 0.000 0.295 37 H C 2.097 177.546 175.328 0.201 0.000 1.082 37 H CA 1.760 57.898 56.048 0.151 0.000 1.295 37 H CB 0.265 30.099 29.762 0.120 0.000 1.380 37 H HN 0.453 nan 8.280 nan 0.000 0.548 38 N N 0.223 119.109 118.700 0.311 0.000 2.322 38 N HA -0.011 4.735 4.740 0.010 0.000 0.194 38 N C 1.186 176.809 175.510 0.188 0.000 1.126 38 N CA -0.234 52.982 53.050 0.276 0.000 0.845 38 N CB -0.055 38.642 38.487 0.351 0.000 0.976 38 N HN 0.145 nan 8.380 nan 0.000 0.475 39 F N 1.250 121.198 119.950 -0.003 0.000 2.045 39 F HA -0.314 4.220 4.527 0.011 0.000 0.297 39 F C 1.416 177.126 175.800 -0.150 0.000 1.114 39 F CA 1.775 59.674 58.000 -0.169 0.000 1.207 39 F CB -0.321 38.403 39.000 -0.459 0.000 0.964 39 F HN -0.034 nan 8.300 nan 0.000 0.486 40 F N -0.004 120.025 119.950 0.132 0.000 2.126 40 F HA -0.208 4.324 4.527 0.009 0.000 0.299 40 F C 2.924 178.692 175.800 -0.052 0.000 1.096 40 F CA 1.913 59.921 58.000 0.013 0.000 1.255 40 F CB -1.604 37.476 39.000 0.133 0.000 0.997 40 F HN 0.118 nan 8.300 nan 0.000 0.479 41 T N -0.401 114.253 114.554 0.168 0.000 2.737 41 T HA -0.118 4.238 4.350 0.010 0.000 0.265 41 T C 2.003 176.697 174.700 -0.011 0.000 1.038 41 T CA 1.149 63.297 62.100 0.080 0.000 1.144 41 T CB -0.310 68.615 68.868 0.095 0.000 0.866 41 T HN -0.005 nan 8.240 nan 0.000 0.434 42 L N 0.761 121.949 121.223 -0.059 0.000 2.109 42 L HA 0.116 4.462 4.340 0.010 0.000 0.207 42 L C 2.323 179.127 176.870 -0.110 0.000 1.086 42 L CA 1.729 56.511 54.840 -0.097 0.000 0.760 42 L CB -1.545 40.445 42.059 -0.116 0.000 0.910 42 L HN 0.510 nan 8.230 nan 0.000 0.437 43 H N 0.294 119.136 119.070 -0.381 0.000 2.319 43 H HA -0.173 4.390 4.556 0.011 0.000 0.299 43 H C 2.042 177.327 175.328 -0.071 0.000 1.092 43 H CA 2.231 58.031 56.048 -0.413 0.000 1.302 43 H CB 0.250 29.409 29.762 -1.007 0.000 1.373 43 H HN 0.448 nan 8.280 nan 0.000 0.497 44 E N -0.490 119.673 120.200 -0.063 0.000 2.152 44 E HA -0.112 4.244 4.350 0.010 0.000 0.192 44 E C 2.086 178.642 176.600 -0.073 0.000 0.983 44 E CA 0.761 57.126 56.400 -0.059 0.000 0.818 44 E CB 0.111 29.826 29.700 0.026 0.000 0.758 44 E HN 0.215 nan 8.360 nan 0.000 0.467 45 K N 0.653 121.022 120.400 -0.051 0.000 2.057 45 K HA -0.094 4.231 4.320 0.010 0.000 0.207 45 K C 1.916 178.491 176.600 -0.042 0.000 1.049 45 K CA 1.154 57.428 56.287 -0.021 0.000 0.931 45 K CB 0.038 32.544 32.500 0.011 0.000 0.714 45 K HN 0.005 nan 8.250 nan 0.000 0.440 46 M N 1.023 120.567 119.600 -0.094 0.000 2.159 46 M HA -0.144 4.342 4.480 0.010 0.000 0.263 46 M C 1.367 177.502 176.300 -0.275 0.000 1.063 46 M CA 1.523 56.714 55.300 -0.182 0.000 1.110 46 M CB -0.980 31.518 32.600 -0.170 0.000 1.374 46 M HN 0.126 nan 8.290 nan 0.000 0.411 47 D N 0.862 121.061 120.400 -0.335 0.000 2.149 47 D HA -0.158 4.488 4.640 0.010 0.000 0.198 47 D C 1.524 177.738 176.300 -0.143 0.000 0.990 47 D CA 1.159 54.961 54.000 -0.329 0.000 0.839 47 D CB -0.139 40.493 40.800 -0.280 0.000 0.948 47 D HN 0.334 nan 8.370 nan 0.000 0.460 48 D N -0.190 120.152 120.400 -0.096 0.000 2.123 48 D HA -0.089 4.557 4.640 0.010 0.000 0.200 48 D C 2.166 178.446 176.300 -0.033 0.000 0.976 48 D CA 0.221 54.197 54.000 -0.040 0.000 0.831 48 D CB -0.204 40.593 40.800 -0.006 0.000 0.974 48 D HN 0.136 nan 8.370 nan 0.000 0.469 49 L N 0.087 121.279 121.223 -0.053 0.000 2.093 49 L HA -0.147 4.199 4.340 0.010 0.000 0.208 49 L C 2.221 179.047 176.870 -0.074 0.000 1.085 49 L CA 1.197 56.016 54.840 -0.035 0.000 0.755 49 L CB -0.844 41.111 42.059 -0.172 0.000 0.904 49 L HN 0.075 nan 8.230 nan 0.000 0.435 50 Y N -0.421 119.695 120.300 -0.307 0.000 2.128 50 Y HA -0.293 4.264 4.550 0.010 0.000 0.284 50 Y C 2.660 178.406 175.900 -0.258 0.000 1.154 50 Y CA 2.043 59.906 58.100 -0.396 0.000 1.149 50 Y CB -0.158 37.970 38.460 -0.555 0.000 0.976 50 Y HN 0.145 nan 8.280 nan 0.000 0.505 51 S N -0.225 115.450 115.700 -0.043 0.000 2.368 51 S HA -0.202 4.274 4.470 0.010 0.000 0.224 51 S C 1.912 176.417 174.600 -0.159 0.000 1.029 51 S CA 1.242 59.400 58.200 -0.070 0.000 0.988 51 S CB -0.384 62.808 63.200 -0.013 0.000 0.838 51 S HN 0.623 nan 8.310 nan 0.000 0.462 52 E N 0.557 120.661 120.200 -0.161 0.000 2.038 52 E HA -0.178 4.178 4.350 0.010 0.000 0.195 52 E C 1.532 177.863 176.600 -0.448 0.000 1.000 52 E CA 1.292 57.523 56.400 -0.282 0.000 0.803 52 E CB -0.231 29.290 29.700 -0.299 0.000 0.750 52 E HN 0.510 nan 8.360 nan 0.000 0.448 53 F N 0.450 120.219 119.950 -0.302 0.000 2.234 53 F HA 0.021 4.557 4.527 0.016 0.000 0.299 53 F C 2.357 177.938 175.800 -0.366 0.000 1.087 53 F CA 1.111 58.913 58.000 -0.330 0.000 1.340 53 F CB -0.621 38.179 39.000 -0.333 0.000 1.031 53 F HN 0.173 nan 8.300 nan 0.000 0.500 54 G N -0.495 108.114 108.800 -0.318 0.000 2.432 54 G HA2 -0.194 3.772 3.960 0.010 0.000 0.219 54 G HA3 -0.194 3.772 3.960 0.010 0.000 0.219 54 G C 1.563 176.332 174.900 -0.218 0.000 1.135 54 G CA 0.662 45.561 45.100 -0.335 0.000 0.767 54 G HN 0.349 nan 8.290 nan 0.000 0.550 55 E N -0.154 119.915 120.200 -0.219 0.000 2.112 55 E HA -0.058 4.298 4.350 0.010 0.000 0.190 55 E C 2.611 179.088 176.600 -0.205 0.000 0.979 55 E CA 0.413 56.712 56.400 -0.169 0.000 0.814 55 E CB -0.053 29.561 29.700 -0.144 0.000 0.762 55 E HN 0.472 nan 8.360 nan 0.000 0.460 56 Q N 0.087 119.664 119.800 -0.372 0.000 2.124 56 Q HA -0.159 4.187 4.340 0.010 0.000 0.202 56 Q C 2.232 178.084 176.000 -0.248 0.000 0.977 56 Q CA 0.945 56.388 55.803 -0.600 0.000 0.850 56 Q CB -0.065 28.134 28.738 -0.899 0.000 0.901 56 Q HN 0.286 nan 8.270 nan 0.000 0.429 57 M N 0.877 120.370 119.600 -0.178 0.000 2.067 57 M HA -0.208 4.278 4.480 0.010 0.000 0.260 57 M C 1.380 177.645 176.300 -0.058 0.000 1.069 57 M CA 1.859 57.094 55.300 -0.107 0.000 1.117 57 M CB -0.527 31.981 32.600 -0.152 0.000 1.334 57 M HN 0.091 nan 8.290 nan 0.000 0.407 58 D N -0.056 120.310 120.400 -0.058 0.000 2.149 58 D HA -0.176 4.470 4.640 0.010 0.000 0.198 58 D C 1.771 178.083 176.300 0.020 0.000 0.990 58 D CA 1.568 55.559 54.000 -0.015 0.000 0.839 58 D CB 0.063 40.853 40.800 -0.017 0.000 0.948 58 D HN 0.521 nan 8.370 nan 0.000 0.460 59 E N -0.599 119.627 120.200 0.043 0.000 2.106 59 E HA -0.106 4.250 4.350 0.010 0.000 0.192 59 E C 2.290 178.972 176.600 0.137 0.000 0.984 59 E CA 0.558 57.027 56.400 0.114 0.000 0.806 59 E CB 0.161 30.004 29.700 0.239 0.000 0.750 59 E HN 0.167 nan 8.360 nan 0.000 0.458 60 V N 1.511 121.518 119.914 0.155 0.000 2.295 60 V HA -0.286 3.840 4.120 0.010 0.000 0.246 60 V C 2.366 178.496 176.094 0.060 0.000 1.049 60 V CA 1.915 64.297 62.300 0.137 0.000 1.024 60 V CB -0.711 31.189 31.823 0.128 0.000 0.648 60 V HN 0.314 nan 8.190 nan 0.000 0.447 61 A N -0.274 122.568 122.820 0.037 0.000 1.883 61 A HA -0.286 4.040 4.320 0.010 0.000 0.217 61 A C 2.132 179.730 177.584 0.022 0.000 1.186 61 A CA 2.149 54.200 52.037 0.023 0.000 0.624 61 A CB -0.550 18.468 19.000 0.030 0.000 0.822 61 A HN 0.656 nan 8.150 nan 0.000 0.444 62 E N -1.233 118.985 120.200 0.030 0.000 2.204 62 E HA -0.181 4.175 4.350 0.010 0.000 0.194 62 E C 2.208 178.819 176.600 0.019 0.000 0.989 62 E CA 1.025 57.439 56.400 0.024 0.000 0.824 62 E CB -0.088 29.627 29.700 0.025 0.000 0.756 62 E HN 0.476 nan 8.360 nan 0.000 0.477 63 R N 1.200 121.715 120.500 0.026 0.000 2.090 63 R HA -0.096 4.249 4.340 0.010 0.000 0.228 63 R C 2.066 178.371 176.300 0.008 0.000 1.110 63 R CA 0.753 56.862 56.100 0.015 0.000 0.973 63 R CB -0.614 29.695 30.300 0.016 0.000 0.869 63 R HN 0.170 nan 8.270 nan 0.000 0.440 64 L N -0.022 121.206 121.223 0.009 0.000 1.994 64 L HA -0.072 4.274 4.340 0.010 0.000 0.208 64 L C 1.826 178.690 176.870 -0.010 0.000 1.071 64 L CA 1.667 56.504 54.840 -0.005 0.000 0.745 64 L CB -0.942 41.103 42.059 -0.022 0.000 0.892 64 L HN 0.275 nan 8.230 nan 0.000 0.431 65 L N 0.046 121.266 121.223 -0.006 0.000 2.042 65 L HA -0.145 4.201 4.340 0.010 0.000 0.210 65 L C 2.594 179.462 176.870 -0.003 0.000 1.076 65 L CA 2.106 56.943 54.840 -0.005 0.000 0.749 65 L CB -1.458 40.602 42.059 0.003 0.000 0.893 65 L HN 0.394 nan 8.230 nan 0.000 0.432 66 A N -0.516 122.304 122.820 -0.001 0.000 2.067 66 A HA -0.098 4.228 4.320 0.010 0.000 0.219 66 A C 1.911 179.492 177.584 -0.005 0.000 1.158 66 A CA 1.468 53.504 52.037 -0.002 0.000 0.661 66 A CB -0.833 18.166 19.000 -0.001 0.000 0.801 66 A HN 0.594 nan 8.150 nan 0.000 0.452 67 I N -5.094 115.473 120.570 -0.005 0.000 3.861 67 I HA 0.511 4.687 4.170 0.010 0.000 0.329 67 I C 1.005 177.118 176.117 -0.007 0.000 1.321 67 I CA 0.472 61.768 61.300 -0.006 0.000 1.126 67 I CB -0.175 37.822 38.000 -0.005 0.000 1.018 67 I HN 0.280 nan 8.210 nan 0.000 0.407 68 G N 0.976 109.771 108.800 -0.008 0.000 2.141 68 G HA2 -0.177 3.789 3.960 0.010 0.000 0.231 68 G HA3 -0.177 3.789 3.960 0.010 0.000 0.231 68 G C 0.420 175.311 174.900 -0.014 0.000 0.984 68 G CA -0.249 44.845 45.100 -0.009 0.000 0.660 68 G HN 0.818 nan 8.290 nan 0.000 0.525 69 G N -0.817 107.971 108.800 -0.020 0.000 2.537 69 G HA2 0.638 4.604 3.960 0.010 0.000 0.297 69 G HA3 0.638 4.604 3.960 0.010 0.000 0.297 69 G C -0.167 174.706 174.900 -0.045 0.000 1.310 69 G CA 0.324 45.402 45.100 -0.037 0.000 1.027 69 G HN 0.945 nan 8.290 nan 0.000 0.505 70 S N 1.869 117.522 115.700 -0.077 0.000 2.721 70 S HA 0.420 4.896 4.470 0.010 0.000 0.264 70 S C -2.633 171.883 174.600 -0.141 0.000 1.161 70 S CA -0.590 57.564 58.200 -0.076 0.000 1.113 70 S CB 2.060 65.227 63.200 -0.056 0.000 1.079 70 S HN 0.564 nan 8.310 nan 0.000 0.479 71 P HA 0.217 nan 4.420 nan 0.000 0.269 71 P C -0.516 176.753 177.300 -0.052 0.000 1.215 71 P CA -0.355 62.676 63.100 -0.114 0.000 0.780 71 P CB 0.318 32.026 31.700 0.013 0.000 0.898 72 F N 0.639 120.673 119.950 0.140 0.000 2.490 72 F HA 0.166 4.699 4.527 0.011 0.000 0.336 72 F C 1.635 177.527 175.800 0.154 0.000 1.178 72 F CA 0.650 58.723 58.000 0.122 0.000 1.301 72 F CB -0.054 39.074 39.000 0.214 0.000 1.175 72 F HN 0.362 nan 8.300 nan 0.000 0.593 73 S N -1.197 114.571 115.700 0.113 0.000 2.801 73 S HA 0.351 4.827 4.470 0.010 0.000 0.236 73 S C -0.609 173.827 174.600 -0.273 0.000 0.852 73 S CA -0.112 58.091 58.200 0.006 0.000 1.089 73 S CB -0.430 62.822 63.200 0.088 0.000 1.376 73 S HN 0.829 nan 8.310 nan 0.000 0.470 74 T N -1.383 112.720 114.554 -0.751 0.000 2.889 74 T HA 0.618 4.974 4.350 0.010 0.000 0.315 74 T C 0.510 174.629 174.700 -0.968 0.000 1.291 74 T CA -0.866 60.892 62.100 -0.570 0.000 1.028 74 T CB 0.814 69.499 68.868 -0.304 0.000 1.235 74 T HN -0.049 nan 8.240 nan 0.000 0.491 75 L N 1.318 122.271 121.223 -0.449 0.000 2.079 75 L HA 0.079 4.425 4.340 0.010 0.000 0.210 75 L C 2.770 179.527 176.870 -0.188 0.000 1.081 75 L CA 1.820 56.551 54.840 -0.183 0.000 0.752 75 L CB -0.780 41.283 42.059 0.007 0.000 0.896 75 L HN 0.882 nan 8.230 nan 0.000 0.433 76 K N 0.072 120.357 120.400 -0.193 0.000 2.044 76 K HA -0.238 4.088 4.320 0.010 0.000 0.210 76 K C 2.012 178.494 176.600 -0.197 0.000 1.049 76 K CA 1.843 58.043 56.287 -0.144 0.000 0.927 76 K CB -0.075 32.357 32.500 -0.113 0.000 0.713 76 K HN 0.376 nan 8.250 nan 0.000 0.443 77 E N -0.494 119.516 120.200 -0.317 0.000 2.077 77 E HA -0.175 4.181 4.350 0.010 0.000 0.193 77 E C 1.955 178.322 176.600 -0.388 0.000 0.989 77 E CA 1.318 57.474 56.400 -0.407 0.000 0.800 77 E CB -0.147 29.316 29.700 -0.395 0.000 0.746 77 E HN 0.266 nan 8.360 nan 0.000 0.452 78 F N 0.820 120.647 119.950 -0.205 0.000 2.102 78 F HA -0.152 4.380 4.527 0.009 0.000 0.298 78 F C 2.222 177.928 175.800 -0.157 0.000 1.105 78 F CA 0.827 58.727 58.000 -0.168 0.000 1.239 78 F CB -1.022 37.943 39.000 -0.059 0.000 0.991 78 F HN 0.004 nan 8.300 nan 0.000 0.474 79 L N -0.142 121.121 121.223 0.067 0.000 2.042 79 L HA -0.238 4.108 4.340 0.010 0.000 0.210 79 L C 2.317 179.169 176.870 -0.030 0.000 1.076 79 L CA 1.579 56.430 54.840 0.018 0.000 0.749 79 L CB -0.587 41.476 42.059 0.007 0.000 0.893 79 L HN 0.221 nan 8.230 nan 0.000 0.432 80 E N -0.308 119.838 120.200 -0.089 0.000 2.204 80 E HA -0.172 4.184 4.350 0.010 0.000 0.194 80 E C 1.293 177.833 176.600 -0.100 0.000 0.989 80 E CA 1.242 57.583 56.400 -0.099 0.000 0.824 80 E CB -0.023 29.596 29.700 -0.135 0.000 0.756 80 E HN 0.583 nan 8.360 nan 0.000 0.477 81 N N -0.126 118.481 118.700 -0.154 0.000 2.250 81 N HA 0.126 4.872 4.740 0.010 0.000 0.190 81 N C -0.263 175.294 175.510 0.080 0.000 1.116 81 N CA 0.103 53.119 53.050 -0.056 0.000 0.881 81 N CB 0.790 39.139 38.487 -0.230 0.000 1.006 81 N HN -0.005 nan 8.380 nan 0.000 0.491 82 A N 0.532 123.348 122.820 -0.007 0.000 2.462 82 A HA 0.271 4.597 4.320 0.010 0.000 0.243 82 A C 1.213 178.828 177.584 0.053 0.000 1.076 82 A CA -0.092 51.909 52.037 -0.060 0.000 0.773 82 A CB 0.194 19.156 19.000 -0.063 0.000 1.010 82 A HN 0.331 nan 8.150 nan 0.000 0.493 83 S N 1.268 117.018 115.700 0.083 0.000 2.501 83 S HA 0.085 4.561 4.470 0.010 0.000 0.220 83 S C 0.522 175.128 174.600 0.010 0.000 0.997 83 S CA 0.289 58.568 58.200 0.131 0.000 0.919 83 S CB -0.433 62.915 63.200 0.247 0.000 0.778 83 S HN 0.461 nan 8.310 nan 0.000 0.523 84 V N 3.311 123.189 119.914 -0.059 0.000 2.637 84 V HA 0.220 4.346 4.120 0.010 0.000 0.296 84 V C 0.285 176.352 176.094 -0.046 0.000 1.046 84 V CA -0.070 62.177 62.300 -0.089 0.000 1.066 84 V CB 0.715 32.454 31.823 -0.140 0.000 0.968 84 V HN 0.366 nan 8.190 nan 0.000 0.483 85 E N 3.936 124.111 120.200 -0.042 0.000 2.242 85 E HA 0.475 4.831 4.350 0.010 0.000 0.275 85 E C -0.239 176.357 176.600 -0.007 0.000 1.002 85 E CA -0.375 56.014 56.400 -0.018 0.000 0.841 85 E CB 1.922 31.611 29.700 -0.018 0.000 1.109 85 E HN 0.904 nan 8.360 nan 0.000 0.394 86 E N -0.084 120.121 120.200 0.008 0.000 2.392 86 E HA 0.840 5.196 4.350 0.010 0.000 0.269 86 E C -1.464 175.152 176.600 0.026 0.000 0.924 86 E CA -1.338 55.077 56.400 0.025 0.000 0.784 86 E CB 2.011 31.735 29.700 0.039 0.000 1.292 86 E HN 0.332 nan 8.360 nan 0.000 0.447 87 A N 1.858 124.700 122.820 0.038 0.000 2.513 87 A HA 0.518 4.844 4.320 0.010 0.000 0.296 87 A C -2.724 174.888 177.584 0.045 0.000 1.052 87 A CA -1.329 50.725 52.037 0.028 0.000 0.714 87 A CB 0.937 19.939 19.000 0.005 0.000 1.279 87 A HN 0.583 nan 8.150 nan 0.000 0.397 88 P HA 0.018 nan 4.420 nan 0.000 0.266 88 P C -0.983 176.328 177.300 0.019 0.000 1.193 88 P CA 0.409 63.542 63.100 0.054 0.000 0.770 88 P CB 0.238 31.958 31.700 0.034 0.000 0.836 89 Y N 2.306 122.516 120.300 -0.150 0.000 2.477 89 Y HA 0.171 4.727 4.550 0.010 0.000 0.349 89 Y C 1.458 177.196 175.900 -0.269 0.000 0.977 89 Y CA 0.446 58.361 58.100 -0.308 0.000 1.214 89 Y CB 0.585 38.596 38.460 -0.748 0.000 1.124 89 Y HN 0.488 nan 8.280 nan 0.000 0.521 90 T N 1.859 116.171 114.554 -0.402 0.000 3.348 90 T HA 0.125 4.481 4.350 0.010 0.000 0.233 90 T C 0.645 175.134 174.700 -0.352 0.000 0.960 90 T CA -0.276 61.667 62.100 -0.262 0.000 1.343 90 T CB -0.294 68.476 68.868 -0.163 0.000 1.068 90 T HN 0.364 nan 8.240 nan 0.000 0.410 91 K N 4.272 124.435 120.400 -0.394 0.000 2.382 91 K HA 0.194 4.520 4.320 0.010 0.000 0.275 91 K C -2.471 173.820 176.600 -0.515 0.000 1.009 91 K CA -1.670 54.421 56.287 -0.326 0.000 0.970 91 K CB 0.368 32.722 32.500 -0.243 0.000 0.934 91 K HN 0.181 nan 8.250 nan 0.000 0.479 92 P HA 0.126 nan 4.420 nan 0.000 0.271 92 P C -1.175 176.092 177.300 -0.055 0.000 1.216 92 P CA 0.139 63.207 63.100 -0.054 0.000 0.771 92 P CB 0.841 32.570 31.700 0.048 0.000 0.864 93 K N 1.080 121.531 120.400 0.085 0.000 2.352 93 K HA 0.520 4.846 4.320 0.010 0.000 0.240 93 K C 0.099 176.786 176.600 0.145 0.000 1.017 93 K CA -0.791 55.545 56.287 0.082 0.000 0.851 93 K CB 1.334 33.872 32.500 0.063 0.000 1.261 93 K HN 0.254 nan 8.250 nan 0.000 0.451 94 T N 1.423 116.044 114.554 0.112 0.000 2.910 94 T HA 0.045 4.401 4.350 0.010 0.000 0.293 94 T C 1.157 175.950 174.700 0.153 0.000 1.015 94 T CA -0.339 61.836 62.100 0.125 0.000 1.094 94 T CB 0.742 69.668 68.868 0.097 0.000 0.968 94 T HN 0.539 nan 8.240 nan 0.000 0.521 95 M N 2.235 121.941 119.600 0.178 0.000 2.144 95 M HA -0.124 4.362 4.480 0.010 0.000 0.260 95 M C 1.339 177.782 176.300 0.239 0.000 1.067 95 M CA 1.865 57.291 55.300 0.210 0.000 1.095 95 M CB -0.570 32.188 32.600 0.264 0.000 1.365 95 M HN 0.531 nan 8.290 nan 0.000 0.406 96 D N -0.570 119.967 120.400 0.228 0.000 2.144 96 D HA -0.144 4.502 4.640 0.010 0.000 0.200 96 D C 2.052 178.442 176.300 0.149 0.000 0.978 96 D CA 1.239 55.369 54.000 0.218 0.000 0.833 96 D CB -0.268 40.616 40.800 0.140 0.000 0.961 96 D HN 0.561 nan 8.370 nan 0.000 0.470 97 Q N -0.042 119.828 119.800 0.116 0.000 2.050 97 Q HA -0.098 4.248 4.340 0.010 0.000 0.202 97 Q C 2.440 178.488 176.000 0.081 0.000 0.980 97 Q CA 0.797 56.651 55.803 0.084 0.000 0.840 97 Q CB -0.130 28.652 28.738 0.073 0.000 0.898 97 Q HN 0.325 nan 8.270 nan 0.000 0.424 98 L N -0.084 121.201 121.223 0.102 0.000 1.994 98 L HA -0.207 4.139 4.340 0.010 0.000 0.208 98 L C 2.518 179.399 176.870 0.019 0.000 1.071 98 L CA 0.834 55.720 54.840 0.076 0.000 0.745 98 L CB -0.459 41.657 42.059 0.095 0.000 0.892 98 L HN 0.339 nan 8.230 nan 0.000 0.431 99 M N -0.507 119.119 119.600 0.044 0.000 2.159 99 M HA -0.198 4.288 4.480 0.010 0.000 0.263 99 M C 2.076 178.375 176.300 -0.003 0.000 1.063 99 M CA 1.602 56.896 55.300 -0.010 0.000 1.110 99 M CB -1.089 31.598 32.600 0.146 0.000 1.374 99 M HN 0.274 nan 8.290 nan 0.000 0.411 100 E N 0.146 120.378 120.200 0.052 0.000 2.153 100 E HA -0.215 4.141 4.350 0.010 0.000 0.194 100 E C 1.685 178.278 176.600 -0.011 0.000 0.988 100 E CA 1.173 57.593 56.400 0.035 0.000 0.811 100 E CB -0.056 29.673 29.700 0.050 0.000 0.746 100 E HN 0.409 nan 8.360 nan 0.000 0.466 101 D N 0.674 121.064 120.400 -0.017 0.000 2.117 101 D HA -0.131 4.515 4.640 0.010 0.000 0.198 101 D C 1.901 178.155 176.300 -0.077 0.000 0.982 101 D CA 0.582 54.562 54.000 -0.034 0.000 0.828 101 D CB -0.088 40.709 40.800 -0.006 0.000 0.967 101 D HN 0.111 nan 8.370 nan 0.000 0.464 102 L N 0.101 121.257 121.223 -0.111 0.000 1.989 102 L HA -0.157 4.189 4.340 0.010 0.000 0.211 102 L C 2.382 179.121 176.870 -0.217 0.000 1.071 102 L CA 1.144 55.876 54.840 -0.180 0.000 0.749 102 L CB -0.380 41.447 42.059 -0.386 0.000 0.890 102 L HN -0.009 nan 8.230 nan 0.000 0.431 103 V N 0.125 119.933 119.914 -0.176 0.000 2.407 103 V HA -0.211 3.915 4.120 0.010 0.000 0.248 103 V C 2.680 178.710 176.094 -0.107 0.000 1.055 103 V CA 1.752 63.988 62.300 -0.106 0.000 1.049 103 V CB -1.095 30.729 31.823 0.001 0.000 0.662 103 V HN 0.659 nan 8.190 nan 0.000 0.455 104 G N -0.518 108.224 108.800 -0.098 0.000 2.446 104 G HA2 -0.258 3.708 3.960 0.010 0.000 0.217 104 G HA3 -0.258 3.708 3.960 0.010 0.000 0.217 104 G C 1.692 176.485 174.900 -0.177 0.000 1.168 104 G CA 1.573 46.614 45.100 -0.100 0.000 0.771 104 G HN 0.467 nan 8.290 nan 0.000 0.551 105 T N 1.421 115.818 114.554 -0.262 0.000 2.746 105 T HA -0.044 4.312 4.350 0.010 0.000 0.267 105 T C 2.432 176.767 174.700 -0.608 0.000 1.039 105 T CA 0.958 62.778 62.100 -0.466 0.000 1.142 105 T CB -0.199 68.295 68.868 -0.624 0.000 0.866 105 T HN 0.162 nan 8.240 nan 0.000 0.444 106 L N 0.574 121.489 121.223 -0.512 0.000 2.046 106 L HA -0.105 4.241 4.340 0.010 0.000 0.208 106 L C 2.714 179.444 176.870 -0.234 0.000 1.077 106 L CA 1.433 56.037 54.840 -0.393 0.000 0.747 106 L CB -0.542 41.413 42.059 -0.173 0.000 0.896 106 L HN 0.312 nan 8.230 nan 0.000 0.432 107 E N 0.116 120.222 120.200 -0.157 0.000 2.106 107 E HA -0.244 4.112 4.350 0.010 0.000 0.192 107 E C 2.241 178.779 176.600 -0.104 0.000 0.984 107 E CA 1.001 57.349 56.400 -0.087 0.000 0.806 107 E CB -0.132 29.541 29.700 -0.045 0.000 0.750 107 E HN 0.410 nan 8.360 nan 0.000 0.458 108 L N 0.926 122.060 121.223 -0.148 0.000 1.989 108 L HA -0.235 4.111 4.340 0.010 0.000 0.211 108 L C 2.229 179.020 176.870 -0.132 0.000 1.071 108 L CA 1.296 56.063 54.840 -0.121 0.000 0.749 108 L CB -0.141 41.828 42.059 -0.151 0.000 0.890 108 L HN 0.163 nan 8.230 nan 0.000 0.431 109 L N -0.383 120.678 121.223 -0.269 0.000 2.042 109 L HA -0.269 4.077 4.340 0.010 0.000 0.210 109 L C 2.878 179.549 176.870 -0.331 0.000 1.076 109 L CA 1.663 56.288 54.840 -0.357 0.000 0.749 109 L CB -0.662 41.062 42.059 -0.560 0.000 0.893 109 L HN 0.349 nan 8.230 nan 0.000 0.432 110 R N 0.292 120.660 120.500 -0.219 0.000 2.094 110 R HA -0.214 4.132 4.340 0.010 0.000 0.239 110 R C 1.901 178.224 176.300 0.039 0.000 1.137 110 R CA 2.274 58.327 56.100 -0.080 0.000 0.943 110 R CB -0.285 30.005 30.300 -0.016 0.000 0.850 110 R HN 0.362 nan 8.270 nan 0.000 0.433 111 D N 0.252 120.671 120.400 0.031 0.000 2.117 111 D HA -0.147 4.499 4.640 0.010 0.000 0.197 111 D C 1.857 178.249 176.300 0.155 0.000 0.987 111 D CA 1.345 55.391 54.000 0.077 0.000 0.829 111 D CB -0.224 40.604 40.800 0.046 0.000 0.961 111 D HN 0.471 nan 8.370 nan 0.000 0.460 112 E N -0.215 120.106 120.200 0.201 0.000 2.072 112 E HA -0.168 4.188 4.350 0.010 0.000 0.191 112 E C 2.113 179.078 176.600 0.609 0.000 0.985 112 E CA 0.599 57.229 56.400 0.384 0.000 0.801 112 E CB -0.179 29.763 29.700 0.403 0.000 0.750 112 E HN 0.319 nan 8.360 nan 0.000 0.452 113 Y N 1.519 122.014 120.300 0.325 0.000 2.165 113 Y HA -0.219 4.337 4.550 0.010 0.000 0.286 113 Y C 2.381 178.339 175.900 0.096 0.000 1.155 113 Y CA 1.042 59.339 58.100 0.329 0.000 1.164 113 Y CB -0.599 38.025 38.460 0.273 0.000 0.978 113 Y HN -0.069 nan 8.280 nan 0.000 0.513 114 K N 0.645 121.196 120.400 0.253 0.000 2.089 114 K HA -0.208 4.117 4.320 0.010 0.000 0.210 114 K C 1.770 178.383 176.600 0.021 0.000 1.048 114 K CA 1.742 58.093 56.287 0.107 0.000 0.926 114 K CB -0.356 32.199 32.500 0.091 0.000 0.714 114 K HN 0.274 nan 8.250 nan 0.000 0.448 115 Q N -0.811 119.015 119.800 0.043 0.000 2.084 115 Q HA -0.021 4.325 4.340 0.010 0.000 0.202 115 Q C 2.242 178.075 176.000 -0.279 0.000 0.978 115 Q CA 1.754 57.531 55.803 -0.043 0.000 0.844 115 Q CB -0.977 27.795 28.738 0.056 0.000 0.898 115 Q HN 0.496 nan 8.270 nan 0.000 0.426 116 G N 1.134 109.563 108.800 -0.618 0.000 2.422 116 G HA2 -0.175 3.791 3.960 0.010 0.000 0.218 116 G HA3 -0.175 3.791 3.960 0.010 0.000 0.218 116 G C 1.570 176.096 174.900 -0.624 0.000 1.146 116 G CA 0.387 44.629 45.100 -1.431 0.000 0.769 116 G HN 0.288 nan 8.290 nan 0.000 0.547 117 I N 0.350 120.723 120.570 -0.328 0.000 2.394 117 I HA -0.107 4.069 4.170 0.010 0.000 0.251 117 I C 2.710 178.732 176.117 -0.158 0.000 1.136 117 I CA 0.992 62.178 61.300 -0.191 0.000 1.425 117 I CB -0.144 37.809 38.000 -0.078 0.000 1.079 117 I HN 0.312 nan 8.210 nan 0.000 0.425 118 E N 0.606 120.718 120.200 -0.147 0.000 2.016 118 E HA -0.245 4.111 4.350 0.010 0.000 0.190 118 E C 2.059 178.585 176.600 -0.124 0.000 0.985 118 E CA 1.052 57.388 56.400 -0.106 0.000 0.802 118 E CB -0.245 29.410 29.700 -0.076 0.000 0.762 118 E HN 0.233 nan 8.360 nan 0.000 0.448 119 L N 1.309 122.430 121.223 -0.169 0.000 1.963 119 L HA -0.259 4.087 4.340 0.010 0.000 0.220 119 L C 2.359 179.150 176.870 -0.133 0.000 1.076 119 L CA 2.286 57.037 54.840 -0.148 0.000 0.772 119 L CB -1.132 40.799 42.059 -0.214 0.000 0.892 119 L HN 0.079 nan 8.230 nan 0.000 0.435 120 T N -1.048 113.394 114.554 -0.187 0.000 2.760 120 T HA -0.251 4.105 4.350 0.010 0.000 0.269 120 T C 1.503 176.143 174.700 -0.100 0.000 1.047 120 T CA 1.819 63.833 62.100 -0.144 0.000 1.139 120 T CB -0.405 68.349 68.868 -0.189 0.000 0.855 120 T HN 0.595 nan 8.240 nan 0.000 0.471 121 D N 0.053 120.395 120.400 -0.097 0.000 2.213 121 D HA 0.027 4.673 4.640 0.010 0.000 0.205 121 D C 2.064 178.331 176.300 -0.055 0.000 0.961 121 D CA 0.761 54.719 54.000 -0.070 0.000 0.853 121 D CB 0.078 40.840 40.800 -0.063 0.000 0.967 121 D HN 0.339 nan 8.370 nan 0.000 0.496 122 K N 0.537 120.902 120.400 -0.057 0.000 2.015 122 K HA -0.166 4.160 4.320 0.010 0.000 0.216 122 K C 1.912 178.490 176.600 -0.037 0.000 1.052 122 K CA 1.415 57.676 56.287 -0.043 0.000 0.937 122 K CB -0.249 32.226 32.500 -0.041 0.000 0.719 122 K HN 0.218 nan 8.250 nan 0.000 0.446 123 E N -0.259 119.916 120.200 -0.041 0.000 2.515 123 E HA -0.076 4.280 4.350 0.010 0.000 0.201 123 E C 0.906 177.487 176.600 -0.032 0.000 1.071 123 E CA 0.447 56.827 56.400 -0.033 0.000 0.880 123 E CB -0.031 29.648 29.700 -0.034 0.000 0.828 123 E HN 0.610 nan 8.360 nan 0.000 0.540 124 G N 2.369 111.147 108.800 -0.036 0.000 2.184 124 G HA2 -0.270 3.696 3.960 0.010 0.000 0.264 124 G HA3 -0.270 3.696 3.960 0.010 0.000 0.264 124 G C 0.091 174.970 174.900 -0.036 0.000 0.975 124 G CA 0.368 45.448 45.100 -0.033 0.000 0.642 124 G HN 0.318 nan 8.290 nan 0.000 0.536 125 D N 1.081 121.456 120.400 -0.043 0.000 2.494 125 D HA 0.315 4.961 4.640 0.010 0.000 0.217 125 D C 1.338 177.606 176.300 -0.053 0.000 1.153 125 D CA -0.268 53.707 54.000 -0.043 0.000 0.954 125 D CB 0.027 40.801 40.800 -0.042 0.000 1.034 125 D HN 0.304 nan 8.370 nan 0.000 0.518 126 D N 2.429 122.800 120.400 -0.047 0.000 2.097 126 D HA -0.146 4.500 4.640 0.010 0.000 0.195 126 D C 2.029 178.292 176.300 -0.062 0.000 0.989 126 D CA 0.859 54.828 54.000 -0.052 0.000 0.827 126 D CB 0.273 41.048 40.800 -0.042 0.000 0.966 126 D HN 0.276 nan 8.370 nan 0.000 0.456 127 V N 1.570 121.451 119.914 -0.056 0.000 2.252 127 V HA -0.257 3.869 4.120 0.010 0.000 0.249 127 V C 2.639 178.681 176.094 -0.087 0.000 1.056 127 V CA 2.170 64.431 62.300 -0.064 0.000 1.022 127 V CB -0.905 30.889 31.823 -0.049 0.000 0.641 127 V HN 0.237 nan 8.190 nan 0.000 0.445 128 T N -0.172 114.334 114.554 -0.079 0.000 2.833 128 T HA -0.201 4.155 4.350 0.010 0.000 0.269 128 T C 1.855 176.473 174.700 -0.137 0.000 1.054 128 T CA 1.540 63.581 62.100 -0.098 0.000 1.135 128 T CB -0.513 68.317 68.868 -0.063 0.000 0.869 128 T HN 0.584 nan 8.240 nan 0.000 0.466 129 N N 1.071 119.700 118.700 -0.119 0.000 2.025 129 N HA -0.191 4.555 4.740 0.010 0.000 0.194 129 N C 1.407 176.834 175.510 -0.138 0.000 1.044 129 N CA 1.732 54.707 53.050 -0.126 0.000 0.851 129 N CB -0.161 38.268 38.487 -0.096 0.000 1.036 129 N HN 0.179 nan 8.380 nan 0.000 0.422 130 D N 0.568 120.893 120.400 -0.124 0.000 2.123 130 D HA -0.132 4.514 4.640 0.010 0.000 0.196 130 D C 2.162 178.335 176.300 -0.211 0.000 0.992 130 D CA 0.872 54.794 54.000 -0.130 0.000 0.833 130 D CB -0.192 40.549 40.800 -0.098 0.000 0.954 130 D HN 0.351 nan 8.370 nan 0.000 0.455 131 M N -0.406 119.025 119.600 -0.281 0.000 2.073 131 M HA -0.194 4.292 4.480 0.010 0.000 0.258 131 M C 1.858 177.704 176.300 -0.757 0.000 1.070 131 M CA 1.006 55.982 55.300 -0.540 0.000 1.103 131 M CB -0.257 32.009 32.600 -0.558 0.000 1.321 131 M HN 0.101 nan 8.290 nan 0.000 0.405 132 L N 0.318 121.249 121.223 -0.486 0.000 2.079 132 L HA -0.185 4.160 4.340 0.010 0.000 0.210 132 L C 2.240 179.055 176.870 -0.092 0.000 1.081 132 L CA 1.754 56.401 54.840 -0.321 0.000 0.752 132 L CB -1.048 40.881 42.059 -0.217 0.000 0.896 132 L HN 0.325 nan 8.230 nan 0.000 0.433 133 I N -0.907 119.599 120.570 -0.107 0.000 2.179 133 I HA -0.320 3.856 4.170 0.010 0.000 0.242 133 I C 2.553 178.684 176.117 0.022 0.000 1.088 133 I CA 1.254 62.545 61.300 -0.014 0.000 1.357 133 I CB -0.519 37.458 38.000 -0.039 0.000 1.051 133 I HN 0.220 nan 8.210 nan 0.000 0.409 134 A N 0.930 123.714 122.820 -0.059 0.000 1.902 134 A HA -0.193 4.132 4.320 0.010 0.000 0.217 134 A C 2.057 179.763 177.584 0.204 0.000 1.181 134 A CA 1.503 53.552 52.037 0.020 0.000 0.623 134 A CB -0.777 18.198 19.000 -0.042 0.000 0.818 134 A HN 0.318 nan 8.150 nan 0.000 0.443 135 F N 0.155 120.179 119.950 0.124 0.000 2.186 135 F HA -0.051 4.474 4.527 -0.003 0.000 0.299 135 F C 2.168 178.104 175.800 0.227 0.000 1.090 135 F CA 1.122 59.237 58.000 0.191 0.000 1.307 135 F CB -0.828 38.408 39.000 0.393 0.000 1.019 135 F HN 0.262 nan 8.300 nan 0.000 0.489 136 K N 0.485 121.156 120.400 0.452 0.000 2.057 136 K HA -0.143 4.183 4.320 0.010 0.000 0.207 136 K C 2.292 179.011 176.600 0.198 0.000 1.049 136 K CA 1.177 57.650 56.287 0.310 0.000 0.931 136 K CB -0.253 32.408 32.500 0.270 0.000 0.714 136 K HN 0.133 nan 8.250 nan 0.000 0.440 137 A N 0.646 123.563 122.820 0.161 0.000 1.903 137 A HA -0.250 4.076 4.320 0.010 0.000 0.219 137 A C 2.197 179.842 177.584 0.100 0.000 1.191 137 A CA 2.451 54.552 52.037 0.106 0.000 0.638 137 A CB -1.103 17.944 19.000 0.079 0.000 0.823 137 A HN 0.479 nan 8.150 nan 0.000 0.451 138 S N -0.597 115.173 115.700 0.116 0.000 2.356 138 S HA -0.122 4.353 4.470 0.010 0.000 0.223 138 S C 1.919 176.581 174.600 0.104 0.000 1.032 138 S CA 1.433 59.661 58.200 0.047 0.000 1.005 138 S CB -0.549 62.685 63.200 0.055 0.000 0.867 138 S HN 0.472 nan 8.310 nan 0.000 0.449 139 I N 1.584 122.306 120.570 0.254 0.000 2.208 139 I HA -0.177 3.999 4.170 0.010 0.000 0.245 139 I C 2.149 178.417 176.117 0.252 0.000 1.097 139 I CA 1.445 62.951 61.300 0.344 0.000 1.363 139 I CB -0.420 37.716 38.000 0.227 0.000 1.051 139 I HN 0.268 nan 8.210 nan 0.000 0.413 140 D N 0.755 121.261 120.400 0.177 0.000 2.149 140 D HA -0.215 4.431 4.640 0.010 0.000 0.198 140 D C 2.100 178.529 176.300 0.215 0.000 0.990 140 D CA 1.166 55.267 54.000 0.167 0.000 0.839 140 D CB -0.172 40.702 40.800 0.124 0.000 0.948 140 D HN 0.294 nan 8.370 nan 0.000 0.460 141 K N -0.172 120.327 120.400 0.165 0.000 2.062 141 K HA -0.140 4.186 4.320 0.010 0.000 0.205 141 K C 1.974 178.690 176.600 0.193 0.000 1.051 141 K CA 0.912 57.331 56.287 0.220 0.000 0.941 141 K CB 0.072 32.623 32.500 0.085 0.000 0.719 141 K HN 0.198 nan 8.250 nan 0.000 0.440 142 H N 0.756 119.976 119.070 0.249 0.000 2.357 142 H HA -0.067 4.493 4.556 0.008 0.000 0.301 142 H C 2.239 177.749 175.328 0.304 0.000 1.082 142 H CA 1.440 57.653 56.048 0.276 0.000 1.342 142 H CB -0.171 29.828 29.762 0.394 0.000 1.389 142 H HN 0.215 nan 8.280 nan 0.000 0.511 143 I N -0.010 120.796 120.570 0.393 0.000 2.208 143 I HA -0.305 3.871 4.170 0.010 0.000 0.245 143 I C 2.649 178.936 176.117 0.283 0.000 1.097 143 I CA 1.348 62.827 61.300 0.299 0.000 1.363 143 I CB -0.280 37.852 38.000 0.218 0.000 1.051 143 I HN 0.304 nan 8.210 nan 0.000 0.413 144 W N 1.912 123.294 121.300 0.137 0.000 2.355 144 W HA -0.229 4.435 4.660 0.008 0.000 0.309 144 W C 2.301 178.874 176.519 0.090 0.000 1.206 144 W CA 1.475 58.876 57.345 0.092 0.000 1.284 144 W CB -0.542 28.950 29.460 0.053 0.000 1.145 144 W HN -0.006 nan 8.180 nan 0.000 0.502 145 M N -0.732 118.524 119.600 -0.574 0.000 2.132 145 M HA -0.127 4.359 4.480 0.010 0.000 0.263 145 M C 2.095 178.147 176.300 -0.412 0.000 1.065 145 M CA 1.693 56.511 55.300 -0.802 0.000 1.122 145 M CB -0.978 31.148 32.600 -0.789 0.000 1.365 145 M HN -0.073 nan 8.290 nan 0.000 0.411 146 F N 0.763 120.672 119.950 -0.067 0.000 2.259 146 F HA -0.095 4.436 4.527 0.008 0.000 0.298 146 F C 2.427 178.291 175.800 0.107 0.000 1.088 146 F CA 1.206 59.221 58.000 0.026 0.000 1.358 146 F CB -0.402 38.602 39.000 0.008 0.000 1.040 146 F HN 0.012 nan 8.300 nan 0.000 0.505 147 K N 0.057 120.583 120.400 0.210 0.000 2.057 147 K HA -0.093 4.233 4.320 0.010 0.000 0.206 147 K C 2.368 179.040 176.600 0.121 0.000 1.050 147 K CA 1.117 57.508 56.287 0.174 0.000 0.935 147 K CB -0.556 32.044 32.500 0.166 0.000 0.715 147 K HN 0.218 nan 8.250 nan 0.000 0.439 148 A N 1.343 124.187 122.820 0.041 0.000 1.908 148 A HA -0.213 4.112 4.320 0.010 0.000 0.218 148 A C 1.991 179.593 177.584 0.030 0.000 1.181 148 A CA 1.439 53.485 52.037 0.014 0.000 0.627 148 A CB -0.811 18.125 19.000 -0.107 0.000 0.818 148 A HN 0.405 nan 8.150 nan 0.000 0.445 149 F N 0.338 120.236 119.950 -0.086 0.000 2.161 149 F HA -0.105 4.429 4.527 0.011 0.000 0.300 149 F C 1.580 177.392 175.800 0.021 0.000 1.089 149 F CA 1.645 59.620 58.000 -0.042 0.000 1.282 149 F CB -0.141 38.837 39.000 -0.036 0.000 1.010 149 F HN 0.125 nan 8.300 nan 0.000 0.485 150 L N -0.078 121.200 121.223 0.093 0.000 2.599 150 L HA 0.200 4.546 4.340 0.010 0.000 0.230 150 L C 1.730 178.574 176.870 -0.043 0.000 1.141 150 L CA 0.663 55.507 54.840 0.007 0.000 0.877 150 L CB -0.812 41.347 42.059 0.167 0.000 1.009 150 L HN 0.476 nan 8.230 nan 0.000 0.447 151 G N -0.369 108.406 108.800 -0.043 0.000 2.159 151 G HA2 -0.217 3.749 3.960 0.010 0.000 0.256 151 G HA3 -0.217 3.749 3.960 0.010 0.000 0.256 151 G C 0.200 175.113 174.900 0.023 0.000 0.977 151 G CA -0.060 45.025 45.100 -0.024 0.000 0.652 151 G HN 0.167 nan 8.290 nan 0.000 0.531 152 K N 0.133 120.565 120.400 0.053 0.000 2.238 152 K HA 0.850 5.176 4.320 0.010 0.000 0.239 152 K C 0.590 177.252 176.600 0.103 0.000 0.987 152 K CA -0.018 56.312 56.287 0.071 0.000 0.857 152 K CB 1.654 34.199 32.500 0.075 0.000 1.154 152 K HN 0.606 nan 8.250 nan 0.000 0.439 153 A N 1.881 124.760 122.820 0.099 0.000 2.332 153 A HA 0.371 4.697 4.320 0.010 0.000 0.258 153 A C -1.590 176.079 177.584 0.143 0.000 1.087 153 A CA -1.032 51.079 52.037 0.124 0.000 0.802 153 A CB -0.193 18.859 19.000 0.087 0.000 1.042 153 A HN 0.375 nan 8.150 nan 0.000 0.489 154 P HA -0.112 nan 4.420 nan 0.000 0.214 154 P C 0.768 178.145 177.300 0.129 0.000 1.163 154 P CA 1.155 64.371 63.100 0.193 0.000 0.883 154 P CB -0.040 31.794 31.700 0.225 0.000 0.788 155 L N -1.225 120.056 121.223 0.097 0.000 2.682 155 L HA 0.122 4.468 4.340 0.010 0.000 0.240 155 L C 0.565 177.471 176.870 0.060 0.000 1.178 155 L CA -0.209 54.673 54.840 0.070 0.000 0.970 155 L CB -1.560 40.531 42.059 0.054 0.000 1.179 155 L HN 0.106 nan 8.230 nan 0.000 0.435 156 E N 0.000 120.242 120.200 0.070 0.000 2.725 156 E HA 0.000 4.356 4.350 0.010 0.000 0.291 156 E CA 0.000 56.435 56.400 0.059 0.000 0.976 156 E CB 0.000 29.728 29.700 0.047 0.000 0.812 156 E HN 0.000 nan 8.360 nan 0.000 0.440