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 2esq_1_A DATA FIRST_RESID -1 DATA SEQUENCE GAMALKRIHK ELNDLARDPP AQCSAGPVGD DMFHWQATIM GPNDSPYQGG DATA SEQUENCE VFFLTIHFPT DYPFKPPKVA FTTRIYHPNI NSNGSICLDI LRSQWGPALT DATA SEQUENCE ISKVLLSICS LLCDPNPDDP LVPEIARIYK TDREKYNRIA REWTQKYAM 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 0.000 175.021 174.900 0.202 0.000 0.946 -1 G CA 0.000 45.185 45.100 0.142 0.000 0.502 0 A N -0.379 122.531 122.820 0.149 0.000 1.930 0 A HA 0.074 4.394 4.320 0.000 0.000 0.217 0 A C 2.338 180.013 177.584 0.152 0.000 1.175 0 A CA 2.412 54.536 52.037 0.146 0.000 0.627 0 A CB -0.570 18.491 19.000 0.102 0.000 0.815 0 A HN 0.904 nan 8.150 nan 0.000 0.443 1 M N -0.170 119.520 119.600 0.150 0.000 2.080 1 M HA -0.176 4.304 4.480 0.000 0.000 0.260 1 M C 2.259 178.662 176.300 0.172 0.000 1.068 1 M CA 1.880 57.273 55.300 0.154 0.000 1.109 1 M CB -0.285 32.417 32.600 0.169 0.000 1.342 1 M HN 0.413 nan 8.290 nan 0.000 0.405 2 A N 0.432 123.388 122.820 0.227 0.000 1.883 2 A HA -0.197 4.124 4.320 0.000 0.000 0.217 2 A C 1.996 179.616 177.584 0.061 0.000 1.186 2 A CA 1.728 53.911 52.037 0.244 0.000 0.624 2 A CB -1.058 18.202 19.000 0.433 0.000 0.822 2 A HN 0.586 nan 8.150 nan 0.000 0.444 3 L N -0.164 121.127 121.223 0.114 0.000 2.046 3 L HA -0.103 4.237 4.340 0.000 0.000 0.208 3 L C 2.289 179.201 176.870 0.071 0.000 1.077 3 L CA 2.500 57.340 54.840 -0.000 0.000 0.747 3 L CB -0.587 41.591 42.059 0.198 0.000 0.896 3 L HN 0.470 nan 8.230 nan 0.000 0.432 4 K N -0.915 119.560 120.400 0.124 0.000 2.063 4 K HA -0.260 4.060 4.320 0.000 0.000 0.208 4 K C 2.357 179.012 176.600 0.092 0.000 1.048 4 K CA 1.515 57.877 56.287 0.124 0.000 0.928 4 K CB -0.090 32.466 32.500 0.094 0.000 0.713 4 K HN 0.102 nan 8.250 nan 0.000 0.442 5 R N 1.078 121.616 120.500 0.063 0.000 2.092 5 R HA 0.027 4.367 4.340 0.000 0.000 0.231 5 R C 1.932 178.240 176.300 0.014 0.000 1.119 5 R CA 1.270 57.403 56.100 0.055 0.000 0.970 5 R CB -0.405 29.937 30.300 0.070 0.000 0.864 5 R HN 0.287 nan 8.270 nan 0.000 0.440 6 I N -0.185 120.293 120.570 -0.153 0.000 2.252 6 I HA -0.285 3.886 4.170 0.000 0.000 0.245 6 I C 2.069 178.098 176.117 -0.146 0.000 1.102 6 I CA 1.240 62.280 61.300 -0.434 0.000 1.385 6 I CB -0.429 37.005 38.000 -0.944 0.000 1.064 6 I HN 0.306 nan 8.210 nan 0.000 0.414 7 H N 1.193 120.224 119.070 -0.065 0.000 2.357 7 H HA -0.099 4.457 4.556 0.000 0.000 0.301 7 H C 2.221 177.562 175.328 0.021 0.000 1.082 7 H CA 1.230 57.274 56.048 -0.008 0.000 1.342 7 H CB -0.014 29.738 29.762 -0.017 0.000 1.389 7 H HN 0.297 nan 8.280 nan 0.000 0.511 8 K N 0.743 121.228 120.400 0.143 0.000 2.063 8 K HA -0.150 4.170 4.320 0.000 0.000 0.208 8 K C 2.083 178.744 176.600 0.103 0.000 1.048 8 K CA 1.316 57.662 56.287 0.097 0.000 0.928 8 K CB 0.021 32.562 32.500 0.069 0.000 0.713 8 K HN 0.437 nan 8.250 nan 0.000 0.442 9 E N 0.557 120.827 120.200 0.118 0.000 2.152 9 E HA -0.159 4.191 4.350 0.000 0.000 0.192 9 E C 1.942 178.687 176.600 0.242 0.000 0.983 9 E CA 0.431 56.929 56.400 0.163 0.000 0.818 9 E CB 0.003 29.799 29.700 0.160 0.000 0.758 9 E HN 0.078 nan 8.360 nan 0.000 0.467 10 L N 1.869 123.262 121.223 0.284 0.000 2.046 10 L HA -0.177 4.163 4.340 0.000 0.000 0.208 10 L C 1.567 178.477 176.870 0.067 0.000 1.077 10 L CA 1.711 56.652 54.840 0.168 0.000 0.747 10 L CB -0.458 41.613 42.059 0.020 0.000 0.896 10 L HN 0.014 nan 8.230 nan 0.000 0.432 11 N N -0.036 118.709 118.700 0.075 0.000 2.166 11 N HA -0.163 4.577 4.740 0.000 0.000 0.186 11 N C 1.484 177.021 175.510 0.044 0.000 1.019 11 N CA 1.463 54.540 53.050 0.046 0.000 0.856 11 N CB -0.427 38.089 38.487 0.048 0.000 0.993 11 N HN 0.429 nan 8.380 nan 0.000 0.426 12 D N 0.805 121.243 120.400 0.064 0.000 2.097 12 D HA -0.100 4.540 4.640 0.000 0.000 0.197 12 D C 2.121 178.455 176.300 0.056 0.000 0.984 12 D CA 0.388 54.422 54.000 0.057 0.000 0.826 12 D CB -0.339 40.504 40.800 0.072 0.000 0.973 12 D HN 0.188 nan 8.370 nan 0.000 0.460 13 L N 0.561 121.831 121.223 0.079 0.000 2.056 13 L HA -0.129 4.211 4.340 0.000 0.000 0.207 13 L C 2.246 179.136 176.870 0.033 0.000 1.078 13 L CA 1.441 56.325 54.840 0.074 0.000 0.749 13 L CB -0.180 41.959 42.059 0.134 0.000 0.901 13 L HN -0.052 nan 8.230 nan 0.000 0.433 14 A N -0.034 122.794 122.820 0.014 0.000 1.933 14 A HA -0.226 4.094 4.320 0.000 0.000 0.218 14 A C 2.278 179.863 177.584 0.002 0.000 1.175 14 A CA 1.803 53.836 52.037 -0.007 0.000 0.628 14 A CB -0.490 18.498 19.000 -0.020 0.000 0.814 14 A HN 0.483 nan 8.150 nan 0.000 0.444 15 R N -1.267 119.240 120.500 0.010 0.000 2.193 15 R HA 0.017 4.357 4.340 0.000 0.000 0.213 15 R C -0.211 176.096 176.300 0.013 0.000 1.055 15 R CA 1.103 57.209 56.100 0.010 0.000 0.995 15 R CB 0.142 30.450 30.300 0.012 0.000 0.893 15 R HN 0.420 nan 8.270 nan 0.000 0.459 16 D N -0.007 120.405 120.400 0.019 0.000 2.517 16 D HA 0.184 4.824 4.640 0.000 0.000 0.263 16 D C -2.721 173.594 176.300 0.026 0.000 1.233 16 D CA -2.333 51.679 54.000 0.021 0.000 0.849 16 D CB 0.877 41.690 40.800 0.022 0.000 1.261 16 D HN -0.198 nan 8.370 nan 0.000 0.516 17 P HA 0.194 nan 4.420 nan 0.000 0.267 17 P C -2.468 174.848 177.300 0.027 0.000 1.209 17 P CA -0.919 62.195 63.100 0.023 0.000 0.763 17 P CB 0.170 31.877 31.700 0.012 0.000 0.816 18 P HA 0.141 nan 4.420 nan 0.000 0.276 18 P C 0.403 177.719 177.300 0.028 0.000 1.235 18 P CA 0.175 63.295 63.100 0.033 0.000 0.772 18 P CB 0.737 32.462 31.700 0.042 0.000 0.871 19 A N 4.691 127.528 122.820 0.029 0.000 5.324 19 A HA -0.287 4.033 4.320 0.000 0.000 0.337 19 A C 0.568 178.168 177.584 0.028 0.000 1.730 19 A CA 1.664 53.720 52.037 0.032 0.000 0.711 19 A CB -2.282 16.740 19.000 0.037 0.000 1.434 19 A HN 0.619 nan 8.150 nan 0.000 0.400 20 Q N -1.096 118.722 119.800 0.029 0.000 2.462 20 Q HA 0.435 4.775 4.340 0.000 0.000 0.395 20 Q C -1.064 174.943 176.000 0.011 0.000 0.911 20 Q CA -0.385 55.432 55.803 0.024 0.000 1.112 20 Q CB 0.857 29.617 28.738 0.038 0.000 1.350 20 Q HN 0.631 nan 8.270 nan 0.000 0.407 21 C N 0.636 119.939 119.300 0.004 0.000 2.470 21 C HA 0.794 5.254 4.460 0.000 0.000 0.341 21 C C 0.498 175.475 174.990 -0.021 0.000 1.190 21 C CA -0.570 58.440 59.018 -0.014 0.000 1.904 21 C CB 1.642 29.381 27.740 -0.001 0.000 2.354 21 C HN 0.617 nan 8.230 nan 0.000 0.509 22 S N 0.678 116.350 115.700 -0.046 0.000 2.570 22 S HA 0.943 5.413 4.470 0.000 0.000 0.286 22 S C -0.976 173.607 174.600 -0.029 0.000 1.099 22 S CA -0.401 57.771 58.200 -0.047 0.000 0.913 22 S CB 1.866 65.021 63.200 -0.076 0.000 1.085 22 S HN 1.664 nan 8.310 nan 0.000 0.480 23 A N 0.433 123.241 122.820 -0.019 0.000 2.594 23 A HA 0.974 5.294 4.320 0.000 0.000 0.296 23 A C -0.143 177.311 177.584 -0.217 0.000 1.061 23 A CA -0.226 51.831 52.037 0.032 0.000 0.689 23 A CB 0.955 20.123 19.000 0.281 0.000 1.280 23 A HN 2.194 nan 8.150 nan 0.000 0.406 24 G N 0.166 108.717 108.800 -0.416 0.000 2.342 24 G HA2 0.653 4.613 3.960 0.000 0.000 0.297 24 G HA3 0.653 4.613 3.960 0.000 0.000 0.297 24 G C -3.578 170.657 174.900 -1.108 0.000 1.313 24 G CA -0.751 43.618 45.100 -1.220 0.000 0.830 24 G HN 0.559 nan 8.290 nan 0.000 0.506 25 P HA 0.266 nan 4.420 nan 0.000 0.266 25 P C 0.135 177.229 177.300 -0.343 0.000 1.195 25 P CA -0.208 62.509 63.100 -0.638 0.000 0.768 25 P CB 0.821 32.271 31.700 -0.416 0.000 0.838 26 V N 3.929 123.687 119.914 -0.258 0.000 2.370 26 V HA 0.379 4.499 4.120 0.000 0.000 0.257 26 V C 1.408 177.444 176.094 -0.097 0.000 1.064 26 V CA 1.118 63.288 62.300 -0.217 0.000 0.975 26 V CB -0.580 31.014 31.823 -0.382 0.000 1.067 26 V HN 1.060 nan 8.190 nan 0.000 0.485 27 G N 5.310 114.059 108.800 -0.084 0.000 2.561 27 G HA2 -0.273 3.687 3.960 0.000 0.000 0.289 27 G HA3 -0.273 3.687 3.960 0.000 0.000 0.289 27 G C 0.362 175.241 174.900 -0.035 0.000 1.169 27 G CA 0.448 45.523 45.100 -0.042 0.000 0.980 27 G HN 0.593 nan 8.290 nan 0.000 0.550 28 D N 1.405 121.809 120.400 0.006 0.000 2.349 28 D HA 0.196 4.836 4.640 0.000 0.000 0.214 28 D C 0.322 176.659 176.300 0.062 0.000 1.063 28 D CA 0.351 54.367 54.000 0.025 0.000 0.847 28 D CB 0.241 41.063 40.800 0.037 0.000 0.933 28 D HN 0.322 nan 8.370 nan 0.000 0.513 29 D N 1.182 121.630 120.400 0.080 0.000 2.411 29 D HA 0.037 4.678 4.640 0.000 0.000 0.225 29 D C 1.327 177.744 176.300 0.194 0.000 1.156 29 D CA -0.252 53.848 54.000 0.167 0.000 0.874 29 D CB 0.731 41.659 40.800 0.213 0.000 1.034 29 D HN -0.230 nan 8.370 nan 0.000 0.502 30 M N 2.946 122.657 119.600 0.186 0.000 2.460 30 M HA -0.066 4.414 4.480 0.000 0.000 0.263 30 M C 1.053 177.416 176.300 0.106 0.000 1.071 30 M CA 0.728 56.075 55.300 0.078 0.000 1.096 30 M CB -0.504 31.985 32.600 -0.186 0.000 1.408 30 M HN 0.394 nan 8.290 nan 0.000 0.463 31 F N -1.827 118.240 119.950 0.194 0.000 2.765 31 F HA 0.075 4.603 4.527 0.000 0.000 0.302 31 F C 1.174 177.167 175.800 0.322 0.000 1.111 31 F CA 0.091 58.223 58.000 0.220 0.000 1.359 31 F CB 0.014 39.101 39.000 0.145 0.000 1.097 31 F HN 0.165 nan 8.300 nan 0.000 0.577 32 H N -0.379 118.894 119.070 0.338 0.000 2.708 32 H HA 0.195 4.751 4.556 0.000 0.000 0.320 32 H C -1.297 174.205 175.328 0.291 0.000 0.991 32 H CA -0.837 55.259 56.048 0.080 0.000 1.243 32 H CB 0.706 30.470 29.762 0.003 0.000 1.446 32 H HN -0.035 nan 8.280 nan 0.000 0.502 33 W N 2.891 124.072 121.300 -0.197 0.000 2.736 33 W HA 0.324 4.984 4.660 0.000 0.000 0.355 33 W C -0.327 176.008 176.519 -0.305 0.000 1.102 33 W CA -0.673 56.528 57.345 -0.241 0.000 1.164 33 W CB 1.470 30.900 29.460 -0.049 0.000 1.422 33 W HN 0.563 nan 8.180 nan 0.000 0.572 34 Q N 1.289 121.089 119.800 0.000 0.000 2.301 34 Q HA 0.793 5.133 4.340 0.000 0.000 0.267 34 Q C -1.138 174.890 176.000 0.048 0.000 1.035 34 Q CA -0.577 55.234 55.803 0.013 0.000 0.856 34 Q CB 2.064 30.806 28.738 0.007 0.000 1.337 34 Q HN 0.561 nan 8.270 nan 0.000 0.450 35 A N 1.329 124.159 122.820 0.016 0.000 2.515 35 A HA 0.791 5.111 4.320 0.000 0.000 0.296 35 A C -0.991 176.494 177.584 -0.164 0.000 1.094 35 A CA -0.421 51.589 52.037 -0.045 0.000 0.718 35 A CB 1.987 20.964 19.000 -0.039 0.000 1.307 35 A HN 0.767 nan 8.150 nan 0.000 0.408 36 T N -1.136 113.284 114.554 -0.224 0.000 2.893 36 T HA 0.768 5.118 4.350 0.000 0.000 0.291 36 T C -0.768 173.821 174.700 -0.185 0.000 1.028 36 T CA -0.426 61.447 62.100 -0.379 0.000 0.995 36 T CB 0.929 69.436 68.868 -0.602 0.000 1.051 36 T HN 0.521 nan 8.240 nan 0.000 0.470 37 I N 3.221 123.727 120.570 -0.106 0.000 2.447 37 I HA 0.323 4.493 4.170 0.000 0.000 0.287 37 I C -0.163 176.040 176.117 0.143 0.000 1.023 37 I CA -1.180 60.134 61.300 0.024 0.000 1.083 37 I CB 2.114 40.139 38.000 0.042 0.000 1.245 37 I HN 0.464 nan 8.210 nan 0.000 0.434 38 M N 4.107 123.773 119.600 0.109 0.000 2.228 38 M HA 0.229 4.709 4.480 0.000 0.000 0.351 38 M C 0.790 177.253 176.300 0.271 0.000 1.233 38 M CA -0.353 55.046 55.300 0.166 0.000 1.129 38 M CB 0.185 32.841 32.600 0.093 0.000 1.604 38 M HN 0.654 nan 8.290 nan 0.000 0.457 39 G N 4.599 113.650 108.800 0.419 0.000 2.225 39 G HA2 0.270 4.230 3.960 0.000 0.000 0.245 39 G HA3 0.270 4.230 3.960 0.000 0.000 0.245 39 G C -2.527 172.547 174.900 0.291 0.000 1.249 39 G CA -0.660 44.725 45.100 0.475 0.000 0.919 39 G HN 0.404 nan 8.290 nan 0.000 0.486 40 P HA 0.005 nan 4.420 nan 0.000 0.268 40 P C 0.119 177.518 177.300 0.165 0.000 1.205 40 P CA -0.324 62.885 63.100 0.181 0.000 0.771 40 P CB 0.589 32.393 31.700 0.174 0.000 0.858 41 N N 3.311 122.083 118.700 0.121 0.000 2.407 41 N HA -0.035 4.705 4.740 0.000 0.000 0.250 41 N C 0.280 175.842 175.510 0.088 0.000 1.236 41 N CA 0.843 53.951 53.050 0.097 0.000 0.879 41 N CB -0.299 38.231 38.487 0.073 0.000 1.088 41 N HN 0.471 nan 8.380 nan 0.000 0.450 42 D N -2.056 118.389 120.400 0.074 0.000 3.076 42 D HA -0.160 4.481 4.640 0.000 0.000 0.218 42 D C -0.222 176.121 176.300 0.071 0.000 1.156 42 D CA 0.936 54.973 54.000 0.061 0.000 0.921 42 D CB -1.673 39.160 40.800 0.054 0.000 1.113 42 D HN 0.547 nan 8.370 nan 0.000 0.418 43 S N -1.406 114.347 115.700 0.089 0.000 2.664 43 S HA 0.713 5.184 4.470 0.000 0.000 0.304 43 S C -2.015 172.570 174.600 -0.024 0.000 1.099 43 S CA -1.116 57.130 58.200 0.077 0.000 1.003 43 S CB 3.218 66.537 63.200 0.198 0.000 1.092 43 S HN -0.235 nan 8.310 nan 0.000 0.525 44 P HA 0.020 nan 4.420 nan 0.000 0.234 44 P C 0.204 177.310 177.300 -0.324 0.000 1.167 44 P CA 0.888 63.801 63.100 -0.312 0.000 0.763 44 P CB -0.418 31.000 31.700 -0.471 0.000 0.835 45 Y N -0.663 119.737 120.300 0.167 0.000 2.466 45 Y HA 0.164 4.714 4.550 0.000 0.000 0.272 45 Y C 1.572 177.640 175.900 0.281 0.000 1.169 45 Y CA -0.603 57.665 58.100 0.280 0.000 1.285 45 Y CB -0.448 38.149 38.460 0.228 0.000 1.078 45 Y HN -0.007 nan 8.280 nan 0.000 0.523 46 Q N 0.921 120.873 119.800 0.253 0.000 2.283 46 Q HA 0.149 4.489 4.340 0.000 0.000 0.301 46 Q C 1.301 177.406 176.000 0.175 0.000 1.063 46 Q CA 1.413 57.333 55.803 0.195 0.000 0.952 46 Q CB 0.253 29.062 28.738 0.118 0.000 1.166 46 Q HN 0.686 nan 8.270 nan 0.000 0.381 47 G N 2.286 111.178 108.800 0.154 0.000 2.225 47 G HA2 -0.249 3.711 3.960 0.000 0.000 0.254 47 G HA3 -0.249 3.711 3.960 0.000 0.000 0.254 47 G C 0.296 175.250 174.900 0.091 0.000 0.988 47 G CA -0.125 45.038 45.100 0.105 0.000 0.625 47 G HN 0.998 nan 8.290 nan 0.000 0.527 48 G N -0.891 107.996 108.800 0.145 0.000 2.476 48 G HA2 0.641 4.601 3.960 0.000 0.000 0.286 48 G HA3 0.641 4.601 3.960 0.000 0.000 0.286 48 G C -0.511 174.304 174.900 -0.141 0.000 1.177 48 G CA 0.151 45.212 45.100 -0.065 0.000 0.870 48 G HN 0.991 nan 8.290 nan 0.000 0.528 49 V N 0.971 120.674 119.914 -0.350 0.000 2.487 49 V HA 0.499 4.619 4.120 0.000 0.000 0.298 49 V C -1.086 174.765 176.094 -0.406 0.000 1.028 49 V CA -0.547 61.618 62.300 -0.225 0.000 0.860 49 V CB 1.262 33.029 31.823 -0.094 0.000 0.991 49 V HN 0.560 nan 8.190 nan 0.000 0.427 50 F N 4.207 124.177 119.950 0.032 0.000 2.467 50 F HA 0.670 5.197 4.527 0.000 0.000 0.336 50 F C -0.240 175.528 175.800 -0.054 0.000 1.123 50 F CA -0.564 57.535 58.000 0.165 0.000 0.964 50 F CB 1.503 40.683 39.000 0.300 0.000 1.136 50 F HN 0.282 nan 8.300 nan 0.000 0.447 51 F N 3.242 123.294 119.950 0.170 0.000 2.397 51 F HA 0.711 5.238 4.527 0.000 0.000 0.331 51 F C -0.421 175.354 175.800 -0.042 0.000 1.090 51 F CA -0.716 57.311 58.000 0.045 0.000 1.065 51 F CB 1.233 40.258 39.000 0.042 0.000 1.184 51 F HN 0.119 nan 8.300 nan 0.000 0.499 52 L N 0.713 121.950 121.223 0.024 0.000 2.393 52 L HA 0.631 4.971 4.340 0.000 0.000 0.260 52 L C -0.275 176.600 176.870 0.008 0.000 1.002 52 L CA -0.709 54.065 54.840 -0.109 0.000 0.818 52 L CB 2.459 44.308 42.059 -0.349 0.000 1.369 52 L HN 0.646 nan 8.230 nan 0.000 0.412 53 T N -0.766 113.802 114.554 0.023 0.000 2.859 53 T HA 0.882 5.232 4.350 0.000 0.000 0.281 53 T C -0.476 174.221 174.700 -0.006 0.000 1.005 53 T CA -0.487 61.663 62.100 0.082 0.000 1.025 53 T CB 1.066 70.053 68.868 0.199 0.000 0.977 53 T HN 0.378 nan 8.240 nan 0.000 0.458 54 I N 2.083 122.607 120.570 -0.077 0.000 2.533 54 I HA 0.385 4.555 4.170 0.000 0.000 0.290 54 I C -1.011 174.854 176.117 -0.419 0.000 1.056 54 I CA -0.979 60.157 61.300 -0.274 0.000 1.057 54 I CB 2.162 39.913 38.000 -0.416 0.000 1.240 54 I HN 0.747 nan 8.210 nan 0.000 0.423 55 H N 5.128 124.014 119.070 -0.306 0.000 2.589 55 H HA 0.478 5.034 4.556 0.000 0.000 0.335 55 H C -1.168 173.937 175.328 -0.371 0.000 1.019 55 H CA -0.351 55.578 56.048 -0.197 0.000 1.213 55 H CB 1.344 31.035 29.762 -0.118 0.000 1.472 55 H HN 0.274 nan 8.280 nan 0.000 0.508 56 F N 4.792 124.666 119.950 -0.125 0.000 2.396 56 F HA 0.291 4.818 4.527 0.000 0.000 0.343 56 F C -1.732 174.117 175.800 0.082 0.000 1.104 56 F CA -1.971 55.879 58.000 -0.250 0.000 1.161 56 F CB 0.687 39.321 39.000 -0.609 0.000 1.146 56 F HN 0.412 nan 8.300 nan 0.000 0.522 57 P HA 0.102 nan 4.420 nan 0.000 0.276 57 P C 0.530 178.028 177.300 0.329 0.000 1.252 57 P CA -0.330 62.892 63.100 0.204 0.000 0.802 57 P CB 0.814 32.581 31.700 0.110 0.000 1.035 58 T N -2.921 111.736 114.554 0.171 0.000 2.962 58 T HA -0.137 4.213 4.350 0.000 0.000 0.270 58 T C 0.708 175.556 174.700 0.246 0.000 1.088 58 T CA 1.249 63.440 62.100 0.151 0.000 1.127 58 T CB -0.909 67.946 68.868 -0.021 0.000 0.883 58 T HN 0.452 nan 8.240 nan 0.000 0.493 59 D N -0.936 119.606 120.400 0.238 0.000 2.388 59 D HA 0.078 4.718 4.640 0.000 0.000 0.221 59 D C 0.134 176.644 176.300 0.351 0.000 1.133 59 D CA -0.897 53.263 54.000 0.267 0.000 0.831 59 D CB -1.007 39.915 40.800 0.203 0.000 0.962 59 D HN 0.444 nan 8.370 nan 0.000 0.502 60 Y N 2.564 122.988 120.300 0.207 0.000 2.805 60 Y HA 0.077 4.627 4.550 0.000 0.000 0.337 60 Y C -1.446 174.554 175.900 0.166 0.000 1.252 60 Y CA -1.223 56.971 58.100 0.156 0.000 1.515 60 Y CB 0.857 39.398 38.460 0.135 0.000 1.305 60 Y HN -0.056 nan 8.280 nan 0.000 0.600 61 P HA 0.070 nan 4.420 nan 0.000 0.254 61 P C -0.126 176.906 177.300 -0.446 0.000 1.494 61 P CA 0.509 62.987 63.100 -1.037 0.000 0.961 61 P CB -0.306 30.805 31.700 -0.982 0.000 1.493 62 F N 0.235 120.247 119.950 0.103 0.000 2.727 62 F HA 0.286 4.813 4.527 0.000 0.000 0.302 62 F C 1.182 177.123 175.800 0.235 0.000 1.097 62 F CA 0.258 58.382 58.000 0.206 0.000 1.330 62 F CB 0.376 39.438 39.000 0.103 0.000 1.084 62 F HN -0.226 nan 8.300 nan 0.000 0.578 63 K N 0.364 120.879 120.400 0.193 0.000 2.482 63 K HA 0.379 4.699 4.320 0.000 0.000 0.257 63 K C -2.792 173.400 176.600 -0.679 0.000 0.969 63 K CA -2.065 54.170 56.287 -0.087 0.000 0.842 63 K CB 2.427 34.934 32.500 0.011 0.000 1.359 63 K HN -0.335 nan 8.250 nan 0.000 0.441 64 P HA 0.183 nan 4.420 nan 0.000 0.276 64 P C -2.658 174.205 177.300 -0.728 0.000 1.244 64 P CA -1.504 60.643 63.100 -1.588 0.000 0.801 64 P CB -0.071 31.144 31.700 -0.809 0.000 1.006 65 P HA 0.204 nan 4.420 nan 0.000 0.274 65 P C -0.521 176.530 177.300 -0.415 0.000 1.231 65 P CA -0.119 62.609 63.100 -0.620 0.000 0.790 65 P CB 0.745 31.892 31.700 -0.922 0.000 0.951 66 K N 1.031 121.246 120.400 -0.309 0.000 2.248 66 K HA 0.447 4.767 4.320 0.000 0.000 0.281 66 K C -0.711 175.791 176.600 -0.163 0.000 1.054 66 K CA -0.645 55.536 56.287 -0.177 0.000 0.903 66 K CB 0.885 33.322 32.500 -0.104 0.000 1.077 66 K HN 0.227 nan 8.250 nan 0.000 0.474 67 V N 2.007 121.844 119.914 -0.130 0.000 2.577 67 V HA 0.681 4.801 4.120 0.000 0.000 0.303 67 V C -0.778 175.285 176.094 -0.052 0.000 1.042 67 V CA -0.879 61.346 62.300 -0.124 0.000 0.872 67 V CB 1.645 33.372 31.823 -0.160 0.000 0.998 67 V HN 0.902 nan 8.190 nan 0.000 0.423 68 A N 3.680 126.481 122.820 -0.031 0.000 2.515 68 A HA 0.887 5.207 4.320 0.000 0.000 0.298 68 A C -1.112 176.494 177.584 0.037 0.000 1.059 68 A CA -0.534 51.531 52.037 0.047 0.000 0.698 68 A CB 1.151 20.190 19.000 0.065 0.000 1.289 68 A HN 0.583 nan 8.150 nan 0.000 0.404 69 F N 0.927 120.890 119.950 0.021 0.000 2.459 69 F HA 0.293 4.820 4.527 0.000 0.000 0.346 69 F C 2.038 177.893 175.800 0.092 0.000 1.128 69 F CA 1.310 59.349 58.000 0.066 0.000 1.268 69 F CB 1.542 40.573 39.000 0.052 0.000 1.161 69 F HN 0.720 nan 8.300 nan 0.000 0.583 70 T N -2.950 111.763 114.554 0.265 0.000 2.990 70 T HA 0.082 4.432 4.350 0.000 0.000 0.249 70 T C 0.642 175.479 174.700 0.228 0.000 1.039 70 T CA 0.045 62.268 62.100 0.205 0.000 1.036 70 T CB -0.208 68.750 68.868 0.150 0.000 0.994 70 T HN 0.411 nan 8.240 nan 0.000 0.489 71 T N 3.296 118.068 114.554 0.364 0.000 2.817 71 T HA 0.392 4.742 4.350 0.000 0.000 0.293 71 T C 0.181 175.078 174.700 0.329 0.000 0.964 71 T CA -0.603 61.708 62.100 0.351 0.000 1.085 71 T CB 1.003 70.167 68.868 0.494 0.000 0.921 71 T HN 0.261 nan 8.240 nan 0.000 0.502 72 R N 2.103 122.684 120.500 0.135 0.000 2.679 72 R HA 0.514 4.854 4.340 0.000 0.000 0.268 72 R C -0.224 176.281 176.300 0.342 0.000 1.044 72 R CA -0.043 56.085 56.100 0.047 0.000 1.105 72 R CB 0.417 30.385 30.300 -0.554 0.000 0.989 72 R HN 0.590 nan 8.270 nan 0.000 0.447 73 I N 1.519 122.300 120.570 0.352 0.000 2.775 73 I HA 0.167 4.338 4.170 0.000 0.000 0.295 73 I C -1.667 174.671 176.117 0.368 0.000 1.287 73 I CA -0.991 60.539 61.300 0.384 0.000 1.029 73 I CB 1.870 39.768 38.000 -0.170 0.000 1.282 73 I HN 0.606 nan 8.210 nan 0.000 0.426 74 Y N 7.458 127.877 120.300 0.199 0.000 2.454 74 Y HA 0.497 5.047 4.550 0.000 0.000 0.345 74 Y C -0.834 175.070 175.900 0.006 0.000 0.970 74 Y CA 0.219 58.155 58.100 -0.274 0.000 1.204 74 Y CB 0.129 38.115 38.460 -0.789 0.000 1.122 74 Y HN 0.517 nan 8.280 nan 0.000 0.514 75 H N 6.978 125.849 119.070 -0.331 0.000 3.112 75 H HA 0.210 4.766 4.556 0.000 0.000 0.347 75 H C -2.617 172.572 175.328 -0.231 0.000 1.188 75 H CA -1.766 54.206 56.048 -0.127 0.000 1.240 75 H CB 2.817 32.462 29.762 -0.195 0.000 1.920 75 H HN 0.339 nan 8.280 nan 0.000 0.535 76 P HA -0.020 nan 4.420 nan 0.000 0.220 76 P C 0.050 177.314 177.300 -0.061 0.000 1.148 76 P CA 1.351 64.303 63.100 -0.248 0.000 0.803 76 P CB 0.316 31.773 31.700 -0.406 0.000 0.782 77 N N -1.410 117.410 118.700 0.200 0.000 2.204 77 N HA 0.232 4.973 4.740 0.000 0.000 0.219 77 N C -0.231 175.279 175.510 0.001 0.000 1.151 77 N CA -0.035 53.069 53.050 0.091 0.000 0.867 77 N CB 0.340 38.889 38.487 0.103 0.000 1.043 77 N HN 0.110 nan 8.380 nan 0.000 0.516 78 I N 1.008 121.559 120.570 -0.031 0.000 2.512 78 I HA 0.251 4.421 4.170 0.000 0.000 0.287 78 I C -0.844 175.224 176.117 -0.082 0.000 1.069 78 I CA -1.111 60.107 61.300 -0.136 0.000 1.056 78 I CB 1.524 39.294 38.000 -0.384 0.000 1.229 78 I HN 0.067 nan 8.210 nan 0.000 0.429 79 N N 3.025 121.703 118.700 -0.037 0.000 2.566 79 N HA 0.227 4.967 4.740 0.000 0.000 0.299 79 N C 0.869 176.392 175.510 0.022 0.000 1.277 79 N CA -0.455 52.589 53.050 -0.009 0.000 0.965 79 N CB 0.416 38.903 38.487 -0.001 0.000 1.142 79 N HN 0.493 nan 8.380 nan 0.000 0.596 80 S N -1.490 114.236 115.700 0.044 0.000 2.474 80 S HA -0.051 4.419 4.470 0.000 0.000 0.235 80 S C 0.657 175.279 174.600 0.037 0.000 0.997 80 S CA 0.362 58.596 58.200 0.056 0.000 0.949 80 S CB -0.590 62.648 63.200 0.064 0.000 0.766 80 S HN 0.560 nan 8.310 nan 0.000 0.517 81 N N 1.451 120.171 118.700 0.033 0.000 2.398 81 N HA 0.183 4.923 4.740 0.000 0.000 0.188 81 N C 1.324 176.869 175.510 0.059 0.000 1.122 81 N CA 0.779 53.849 53.050 0.035 0.000 0.866 81 N CB 0.092 38.593 38.487 0.023 0.000 0.970 81 N HN 0.678 nan 8.380 nan 0.000 0.462 82 G N 0.086 108.930 108.800 0.073 0.000 2.159 82 G HA2 -0.285 3.675 3.960 0.000 0.000 0.256 82 G HA3 -0.285 3.675 3.960 0.000 0.000 0.256 82 G C 0.014 174.993 174.900 0.131 0.000 0.977 82 G CA 0.292 45.476 45.100 0.140 0.000 0.652 82 G HN 0.320 nan 8.290 nan 0.000 0.531 83 S N -0.095 115.643 115.700 0.064 0.000 2.562 83 S HA 0.518 4.988 4.470 0.000 0.000 0.281 83 S C 0.525 175.149 174.600 0.040 0.000 1.333 83 S CA 0.222 58.449 58.200 0.046 0.000 1.052 83 S CB 1.002 64.212 63.200 0.018 0.000 0.884 83 S HN 0.413 nan 8.310 nan 0.000 0.506 84 I N 1.964 122.559 120.570 0.043 0.000 2.382 84 I HA 0.233 4.404 4.170 0.000 0.000 0.286 84 I C -0.187 175.934 176.117 0.006 0.000 1.002 84 I CA -0.459 60.859 61.300 0.029 0.000 1.135 84 I CB 1.304 39.350 38.000 0.076 0.000 1.288 84 I HN 0.575 nan 8.210 nan 0.000 0.448 85 C N 8.618 127.914 119.300 -0.007 0.000 2.322 85 C HA 0.657 5.118 4.460 0.000 0.000 0.343 85 C C -0.450 174.541 174.990 0.001 0.000 1.190 85 C CA -0.218 58.799 59.018 -0.002 0.000 1.704 85 C CB -0.883 26.853 27.740 -0.007 0.000 2.293 85 C HN 0.650 nan 8.230 nan 0.000 0.523 86 L N 7.520 128.750 121.223 0.011 0.000 2.543 86 L HA 0.454 4.794 4.340 0.000 0.000 0.265 86 L C 0.754 177.646 176.870 0.036 0.000 0.945 86 L CA 0.089 54.941 54.840 0.020 0.000 0.869 86 L CB 1.433 43.505 42.059 0.022 0.000 1.294 86 L HN 0.763 nan 8.230 nan 0.000 0.405 87 D N 4.026 124.447 120.400 0.036 0.000 2.178 87 D HA -0.239 4.401 4.640 0.000 0.000 0.201 87 D C 1.520 177.867 176.300 0.079 0.000 0.980 87 D CA 2.159 56.186 54.000 0.045 0.000 0.842 87 D CB -0.429 40.390 40.800 0.031 0.000 0.948 87 D HN 0.727 nan 8.370 nan 0.000 0.472 88 I N -2.420 118.205 120.570 0.093 0.000 3.001 88 I HA 0.023 4.193 4.170 0.000 0.000 0.268 88 I C 1.829 178.113 176.117 0.279 0.000 1.267 88 I CA 0.492 61.888 61.300 0.161 0.000 1.472 88 I CB -0.367 37.709 38.000 0.126 0.000 1.089 88 I HN -0.126 nan 8.210 nan 0.000 0.468 89 L N 0.285 121.605 121.223 0.161 0.000 2.591 89 L HA 0.242 4.582 4.340 0.000 0.000 0.228 89 L C 1.871 178.779 176.870 0.062 0.000 1.133 89 L CA 0.294 55.193 54.840 0.098 0.000 0.880 89 L CB -0.338 41.733 42.059 0.021 0.000 1.033 89 L HN 0.303 nan 8.230 nan 0.000 0.450 90 R N -1.123 119.438 120.500 0.102 0.000 2.727 90 R HA 0.141 4.481 4.340 0.000 0.000 0.105 90 R C 1.966 178.337 176.300 0.118 0.000 1.231 90 R CA 0.644 56.791 56.100 0.077 0.000 1.026 90 R CB -0.437 29.891 30.300 0.045 0.000 0.891 90 R HN 0.030 nan 8.270 nan 0.000 0.392 91 S N 0.971 116.722 115.700 0.086 0.000 2.453 91 S HA -0.045 4.425 4.470 0.000 0.000 0.231 91 S C 1.306 175.961 174.600 0.093 0.000 1.005 91 S CA 0.867 59.115 58.200 0.081 0.000 0.949 91 S CB 0.079 63.309 63.200 0.050 0.000 0.774 91 S HN 0.244 nan 8.310 nan 0.000 0.510 92 Q N -0.148 119.713 119.800 0.101 0.000 2.198 92 Q HA 0.212 4.552 4.340 0.000 0.000 0.209 92 Q C -0.188 175.853 176.000 0.068 0.000 0.848 92 Q CA -0.359 55.481 55.803 0.063 0.000 0.974 92 Q CB 0.006 28.764 28.738 0.033 0.000 1.115 92 Q HN 0.743 nan 8.270 nan 0.000 0.494 93 W N 1.072 122.369 121.300 -0.005 0.000 2.193 93 W HA 0.337 4.997 4.660 0.000 0.000 0.338 93 W C -0.322 176.182 176.519 -0.024 0.000 1.310 93 W CA 0.952 58.289 57.345 -0.014 0.000 1.243 93 W CB 0.648 30.107 29.460 -0.002 0.000 1.165 93 W HN 0.078 nan 8.180 nan 0.000 0.566 94 G N 5.134 113.220 108.800 -1.190 0.000 2.684 94 G HA2 0.345 4.305 3.960 0.000 0.000 0.290 94 G HA3 0.345 4.305 3.960 0.000 0.000 0.290 94 G C -2.423 171.789 174.900 -1.146 0.000 1.425 94 G CA -0.863 43.757 45.100 -0.800 0.000 0.822 94 G HN 0.201 nan 8.290 nan 0.000 0.482 95 P HA 0.034 nan 4.420 nan 0.000 0.230 95 P C 1.414 178.400 177.300 -0.524 0.000 1.158 95 P CA 1.086 63.792 63.100 -0.657 0.000 0.769 95 P CB 0.453 31.661 31.700 -0.819 0.000 0.807 96 A N -0.413 122.138 122.820 -0.447 0.000 2.208 96 A HA 0.101 4.421 4.320 0.000 0.000 0.209 96 A C 1.308 178.681 177.584 -0.351 0.000 1.161 96 A CA 0.125 51.970 52.037 -0.319 0.000 0.782 96 A CB -0.810 18.053 19.000 -0.228 0.000 0.816 96 A HN 0.150 nan 8.150 nan 0.000 0.477 97 L N 0.665 121.534 121.223 -0.591 0.000 2.436 97 L HA 0.395 4.735 4.340 0.000 0.000 0.265 97 L C 0.757 177.493 176.870 -0.223 0.000 1.168 97 L CA -0.073 54.454 54.840 -0.521 0.000 0.815 97 L CB 1.132 42.617 42.059 -0.957 0.000 1.109 97 L HN 0.389 nan 8.230 nan 0.000 0.462 98 T N -2.730 111.847 114.554 0.038 0.000 2.865 98 T HA 0.394 4.744 4.350 0.000 0.000 0.294 98 T C 0.961 175.831 174.700 0.284 0.000 1.119 98 T CA -0.861 61.373 62.100 0.224 0.000 1.007 98 T CB 1.426 70.365 68.868 0.119 0.000 1.225 98 T HN 0.235 nan 8.240 nan 0.000 0.515 99 I N 0.889 121.630 120.570 0.284 0.000 2.361 99 I HA -0.112 4.058 4.170 0.000 0.000 0.251 99 I C 2.614 178.813 176.117 0.137 0.000 1.133 99 I CA 1.203 62.602 61.300 0.165 0.000 1.413 99 I CB -1.687 36.367 38.000 0.090 0.000 1.073 99 I HN 0.723 nan 8.210 nan 0.000 0.424 100 S N 0.678 116.462 115.700 0.141 0.000 2.356 100 S HA -0.168 4.302 4.470 0.000 0.000 0.223 100 S C 1.955 176.598 174.600 0.073 0.000 1.032 100 S CA 1.248 59.508 58.200 0.101 0.000 1.005 100 S CB -0.077 63.176 63.200 0.089 0.000 0.867 100 S HN 0.442 nan 8.310 nan 0.000 0.449 101 K N 0.603 121.044 120.400 0.068 0.000 2.097 101 K HA -0.018 4.302 4.320 0.000 0.000 0.205 101 K C 2.016 178.651 176.600 0.058 0.000 1.050 101 K CA 0.976 57.289 56.287 0.043 0.000 0.938 101 K CB -0.328 32.176 32.500 0.007 0.000 0.718 101 K HN 0.149 nan 8.250 nan 0.000 0.442 102 V N 1.941 121.913 119.914 0.098 0.000 2.287 102 V HA -0.257 3.864 4.120 0.000 0.000 0.248 102 V C 2.202 178.319 176.094 0.039 0.000 1.053 102 V CA 1.666 64.020 62.300 0.091 0.000 1.027 102 V CB -0.389 31.502 31.823 0.113 0.000 0.646 102 V HN 0.273 nan 8.190 nan 0.000 0.447 103 L N -0.924 120.318 121.223 0.032 0.000 2.056 103 L HA -0.167 4.174 4.340 0.000 0.000 0.207 103 L C 2.397 179.277 176.870 0.017 0.000 1.078 103 L CA 1.407 56.252 54.840 0.009 0.000 0.749 103 L CB -0.535 41.535 42.059 0.018 0.000 0.901 103 L HN 0.287 nan 8.230 nan 0.000 0.433 104 L N -1.036 120.204 121.223 0.028 0.000 2.079 104 L HA -0.234 4.107 4.340 0.000 0.000 0.210 104 L C 2.829 179.714 176.870 0.024 0.000 1.081 104 L CA 1.338 56.194 54.840 0.027 0.000 0.752 104 L CB -0.540 41.535 42.059 0.026 0.000 0.896 104 L HN 0.249 nan 8.230 nan 0.000 0.433 105 S N 0.035 115.750 115.700 0.024 0.000 2.368 105 S HA -0.094 4.377 4.470 0.000 0.000 0.224 105 S C 1.954 176.564 174.600 0.017 0.000 1.029 105 S CA 0.933 59.147 58.200 0.023 0.000 0.988 105 S CB -0.137 63.081 63.200 0.029 0.000 0.838 105 S HN 0.292 nan 8.310 nan 0.000 0.462 106 I N 0.838 121.415 120.570 0.012 0.000 2.252 106 I HA -0.183 3.987 4.170 0.000 0.000 0.245 106 I C 2.478 178.595 176.117 0.000 0.000 1.102 106 I CA 0.779 62.082 61.300 0.004 0.000 1.385 106 I CB -0.494 37.507 38.000 0.002 0.000 1.064 106 I HN 0.407 nan 8.210 nan 0.000 0.414 107 C N -0.303 119.004 119.300 0.011 0.000 2.429 107 C HA -0.173 4.288 4.460 0.000 0.000 0.277 107 C C 3.312 178.323 174.990 0.036 0.000 1.262 107 C CA 1.475 60.506 59.018 0.022 0.000 1.733 107 C CB -0.926 26.835 27.740 0.034 0.000 2.010 107 C HN 0.536 nan 8.230 nan 0.000 0.483 108 S N 0.256 115.978 115.700 0.037 0.000 2.382 108 S HA -0.154 4.316 4.470 0.000 0.000 0.228 108 S C 1.761 176.395 174.600 0.057 0.000 1.027 108 S CA 1.341 59.570 58.200 0.048 0.000 0.991 108 S CB -0.379 62.843 63.200 0.037 0.000 0.823 108 S HN 0.492 nan 8.310 nan 0.000 0.469 109 L N 1.746 122.990 121.223 0.035 0.000 2.046 109 L HA 0.016 4.356 4.340 0.000 0.000 0.208 109 L C 2.119 179.074 176.870 0.142 0.000 1.077 109 L CA 1.674 56.542 54.840 0.045 0.000 0.747 109 L CB -0.590 41.454 42.059 -0.025 0.000 0.896 109 L HN 0.377 nan 8.230 nan 0.000 0.432 110 L N -1.601 119.644 121.223 0.036 0.000 2.042 110 L HA -0.298 4.042 4.340 0.000 0.000 0.210 110 L C 2.537 179.605 176.870 0.329 0.000 1.076 110 L CA 1.526 56.429 54.840 0.105 0.000 0.749 110 L CB -0.911 41.067 42.059 -0.135 0.000 0.893 110 L HN 0.400 nan 8.230 nan 0.000 0.432 111 C N -1.099 118.326 119.300 0.209 0.000 2.446 111 C HA -0.042 4.418 4.460 0.000 0.000 0.279 111 C C 0.983 176.077 174.990 0.172 0.000 1.366 111 C CA 0.232 59.371 59.018 0.202 0.000 1.763 111 C CB -0.673 27.148 27.740 0.134 0.000 1.929 111 C HN 0.438 nan 8.230 nan 0.000 0.509 112 D N -0.769 119.707 120.400 0.128 0.000 2.411 112 D HA 0.274 4.914 4.640 0.000 0.000 0.239 112 D C -2.747 173.535 176.300 -0.030 0.000 1.307 112 D CA -0.994 53.048 54.000 0.070 0.000 0.930 112 D CB 1.028 41.871 40.800 0.072 0.000 1.395 112 D HN 0.020 nan 8.370 nan 0.000 0.536 113 P HA 0.175 nan 4.420 nan 0.000 0.271 113 P C -0.311 176.808 177.300 -0.300 0.000 1.233 113 P CA -0.283 62.582 63.100 -0.391 0.000 0.789 113 P CB 0.594 31.632 31.700 -1.103 0.000 0.951 114 N N 2.055 120.637 118.700 -0.197 0.000 2.955 114 N HA 0.132 4.873 4.740 0.000 0.000 0.242 114 N C -1.823 173.595 175.510 -0.155 0.000 1.123 114 N CA -1.333 51.639 53.050 -0.130 0.000 0.949 114 N CB 0.636 39.090 38.487 -0.055 0.000 1.214 114 N HN 0.332 nan 8.380 nan 0.000 0.504 115 P HA -0.007 nan 4.420 nan 0.000 0.233 115 P C 0.174 177.438 177.300 -0.060 0.000 1.167 115 P CA 0.732 63.749 63.100 -0.138 0.000 0.770 115 P CB 0.608 32.285 31.700 -0.038 0.000 0.837 116 D N -0.217 120.159 120.400 -0.041 0.000 2.363 116 D HA -0.034 4.606 4.640 0.000 0.000 0.220 116 D C 0.315 176.599 176.300 -0.026 0.000 0.994 116 D CA 0.881 54.866 54.000 -0.025 0.000 0.890 116 D CB -0.257 40.535 40.800 -0.014 0.000 0.906 116 D HN 0.101 nan 8.370 nan 0.000 0.530 117 D N 0.766 121.144 120.400 -0.036 0.000 3.123 117 D HA 0.129 4.770 4.640 0.000 0.000 0.305 117 D C -2.403 173.875 176.300 -0.036 0.000 1.373 117 D CA -1.613 52.369 54.000 -0.029 0.000 0.889 117 D CB 0.753 41.538 40.800 -0.026 0.000 1.070 117 D HN 0.097 nan 8.370 nan 0.000 0.494 118 P HA 0.083 nan 4.420 nan 0.000 0.276 118 P C 1.072 178.349 177.300 -0.037 0.000 1.253 118 P CA -0.195 62.875 63.100 -0.050 0.000 0.766 118 P CB 1.500 33.173 31.700 -0.045 0.000 0.845 119 L N 3.058 124.258 121.223 -0.038 0.000 2.270 119 L HA 0.042 4.383 4.340 0.000 0.000 0.210 119 L C 0.700 177.547 176.870 -0.037 0.000 1.104 119 L CA 0.837 55.660 54.840 -0.030 0.000 0.804 119 L CB 0.255 42.299 42.059 -0.025 0.000 0.937 119 L HN 0.143 nan 8.230 nan 0.000 0.450 120 V N 0.071 119.949 119.914 -0.061 0.000 2.305 120 V HA 0.195 4.316 4.120 0.000 0.000 0.275 120 V C -1.667 174.383 176.094 -0.073 0.000 1.020 120 V CA -0.996 61.261 62.300 -0.071 0.000 0.811 120 V CB 1.116 32.868 31.823 -0.117 0.000 1.031 120 V HN -0.043 nan 8.190 nan 0.000 0.439 121 P HA -0.193 nan 4.420 nan 0.000 0.216 121 P C 1.626 178.909 177.300 -0.029 0.000 1.153 121 P CA 1.139 64.221 63.100 -0.031 0.000 0.858 121 P CB 0.533 32.224 31.700 -0.014 0.000 0.789 122 E N -0.239 119.948 120.200 -0.023 0.000 2.150 122 E HA -0.127 4.223 4.350 0.000 0.000 0.193 122 E C 1.842 178.436 176.600 -0.011 0.000 0.985 122 E CA 1.068 57.469 56.400 0.000 0.000 0.814 122 E CB -1.072 28.644 29.700 0.027 0.000 0.752 122 E HN 0.171 nan 8.360 nan 0.000 0.466 123 I N 0.340 120.848 120.570 -0.103 0.000 2.252 123 I HA -0.214 3.956 4.170 0.000 0.000 0.245 123 I C 2.405 178.488 176.117 -0.057 0.000 1.102 123 I CA 0.942 62.133 61.300 -0.180 0.000 1.385 123 I CB -0.590 37.096 38.000 -0.523 0.000 1.064 123 I HN 0.179 nan 8.210 nan 0.000 0.414 124 A N 1.112 123.876 122.820 -0.094 0.000 1.917 124 A HA -0.275 4.046 4.320 0.000 0.000 0.219 124 A C 2.487 180.075 177.584 0.007 0.000 1.182 124 A CA 2.043 54.039 52.037 -0.069 0.000 0.633 124 A CB -0.731 18.223 19.000 -0.076 0.000 0.819 124 A HN 0.380 nan 8.150 nan 0.000 0.448 125 R N -0.965 119.540 120.500 0.008 0.000 2.066 125 R HA -0.099 4.241 4.340 0.000 0.000 0.232 125 R C 1.980 178.300 176.300 0.034 0.000 1.131 125 R CA 1.791 57.902 56.100 0.019 0.000 0.955 125 R CB -0.379 29.931 30.300 0.017 0.000 0.851 125 R HN 0.432 nan 8.270 nan 0.000 0.432 126 I N 0.398 121.012 120.570 0.074 0.000 2.439 126 I HA -0.214 3.957 4.170 0.000 0.000 0.251 126 I C 1.831 177.998 176.117 0.083 0.000 1.139 126 I CA 0.970 62.333 61.300 0.105 0.000 1.438 126 I CB -0.345 37.762 38.000 0.177 0.000 1.085 126 I HN 0.234 nan 8.210 nan 0.000 0.427 127 Y N 1.494 121.734 120.300 -0.099 0.000 2.114 127 Y HA -0.341 4.209 4.550 0.000 0.000 0.282 127 Y C 2.331 178.089 175.900 -0.235 0.000 1.165 127 Y CA 2.121 59.978 58.100 -0.404 0.000 1.148 127 Y CB -0.215 37.829 38.460 -0.692 0.000 0.972 127 Y HN 0.105 nan 8.280 nan 0.000 0.504 128 K N -1.283 119.041 120.400 -0.127 0.000 2.076 128 K HA -0.071 4.249 4.320 0.000 0.000 0.204 128 K C 1.990 178.507 176.600 -0.139 0.000 1.051 128 K CA 1.758 57.958 56.287 -0.145 0.000 0.949 128 K CB -0.202 32.282 32.500 -0.027 0.000 0.726 128 K HN 0.488 nan 8.250 nan 0.000 0.443 129 T N -2.241 112.264 114.554 -0.082 0.000 3.037 129 T HA 0.010 4.360 4.350 0.000 0.000 0.252 129 T C 0.352 175.018 174.700 -0.056 0.000 1.073 129 T CA 0.227 62.294 62.100 -0.056 0.000 1.091 129 T CB 0.329 69.184 68.868 -0.022 0.000 0.935 129 T HN -0.109 nan 8.240 nan 0.000 0.488 130 D N 0.337 120.702 120.400 -0.058 0.000 2.668 130 D HA 0.312 4.952 4.640 0.000 0.000 0.247 130 D C 0.850 177.134 176.300 -0.027 0.000 1.268 130 D CA -0.417 53.563 54.000 -0.034 0.000 0.842 130 D CB 1.133 41.935 40.800 0.003 0.000 1.399 130 D HN -0.070 nan 8.370 nan 0.000 0.530 131 R N 1.716 122.157 120.500 -0.098 0.000 2.091 131 R HA -0.125 4.215 4.340 0.000 0.000 0.238 131 R C 1.729 178.043 176.300 0.024 0.000 1.136 131 R CA 2.259 58.290 56.100 -0.115 0.000 0.959 131 R CB -0.172 29.999 30.300 -0.214 0.000 0.856 131 R HN 0.553 nan 8.270 nan 0.000 0.437 132 E N 0.194 120.393 120.200 -0.003 0.000 2.085 132 E HA -0.278 4.073 4.350 0.000 0.000 0.194 132 E C 1.797 178.407 176.600 0.015 0.000 0.994 132 E CA 1.564 57.967 56.400 0.005 0.000 0.801 132 E CB -0.145 29.549 29.700 -0.010 0.000 0.743 132 E HN 0.371 nan 8.360 nan 0.000 0.453 133 K N -0.393 120.023 120.400 0.026 0.000 2.025 133 K HA -0.209 4.111 4.320 0.000 0.000 0.207 133 K C 2.260 178.879 176.600 0.033 0.000 1.049 133 K CA 1.302 57.599 56.287 0.018 0.000 0.933 133 K CB -0.422 32.094 32.500 0.026 0.000 0.714 133 K HN 0.223 nan 8.250 nan 0.000 0.438 134 Y N 1.994 122.289 120.300 -0.007 0.000 2.114 134 Y HA -0.325 4.225 4.550 0.000 0.000 0.282 134 Y C 1.836 177.733 175.900 -0.005 0.000 1.165 134 Y CA 2.143 60.281 58.100 0.064 0.000 1.148 134 Y CB -0.309 38.211 38.460 0.100 0.000 0.972 134 Y HN 0.210 nan 8.280 nan 0.000 0.504 135 N N 0.417 119.127 118.700 0.017 0.000 2.120 135 N HA -0.182 4.558 4.740 0.000 0.000 0.188 135 N C 1.998 177.380 175.510 -0.213 0.000 1.024 135 N CA 1.501 54.477 53.050 -0.125 0.000 0.852 135 N CB -0.537 37.962 38.487 0.020 0.000 1.003 135 N HN 0.433 nan 8.380 nan 0.000 0.424 136 R N 0.756 121.168 120.500 -0.147 0.000 2.080 136 R HA -0.028 4.312 4.340 0.000 0.000 0.236 136 R C 2.074 178.245 176.300 -0.215 0.000 1.137 136 R CA 1.286 57.304 56.100 -0.137 0.000 0.943 136 R CB -0.253 29.995 30.300 -0.087 0.000 0.846 136 R HN 0.181 nan 8.270 nan 0.000 0.431 137 I N 0.448 120.808 120.570 -0.350 0.000 2.315 137 I HA -0.163 4.008 4.170 0.000 0.000 0.248 137 I C 2.530 178.249 176.117 -0.664 0.000 1.117 137 I CA 1.057 62.027 61.300 -0.550 0.000 1.404 137 I CB -0.325 37.147 38.000 -0.879 0.000 1.071 137 I HN 0.275 nan 8.210 nan 0.000 0.419 138 A N 1.026 123.440 122.820 -0.678 0.000 1.930 138 A HA -0.165 4.155 4.320 0.000 0.000 0.217 138 A C 2.429 179.929 177.584 -0.140 0.000 1.175 138 A CA 1.299 53.092 52.037 -0.406 0.000 0.627 138 A CB -0.484 18.132 19.000 -0.639 0.000 0.815 138 A HN 0.301 nan 8.150 nan 0.000 0.443 139 R N -0.371 120.026 120.500 -0.171 0.000 2.081 139 R HA -0.133 4.207 4.340 0.000 0.000 0.235 139 R C 2.105 178.431 176.300 0.043 0.000 1.131 139 R CA 1.596 57.669 56.100 -0.045 0.000 0.960 139 R CB -0.343 29.920 30.300 -0.063 0.000 0.856 139 R HN 0.674 nan 8.270 nan 0.000 0.436 140 E N -0.515 119.700 120.200 0.025 0.000 2.077 140 E HA -0.212 4.138 4.350 0.000 0.000 0.193 140 E C 1.646 178.360 176.600 0.190 0.000 0.989 140 E CA 1.142 57.592 56.400 0.083 0.000 0.800 140 E CB -0.072 29.679 29.700 0.085 0.000 0.746 140 E HN 0.380 nan 8.360 nan 0.000 0.452 141 W N 0.735 122.022 121.300 -0.022 0.000 2.467 141 W HA -0.053 4.607 4.660 0.000 0.000 0.275 141 W C 2.356 179.005 176.519 0.218 0.000 1.239 141 W CA 0.972 58.399 57.345 0.136 0.000 1.266 141 W CB -0.766 28.878 29.460 0.306 0.000 1.112 141 W HN 0.008 nan 8.180 nan 0.000 0.576 142 T N 0.112 114.930 114.554 0.440 0.000 2.708 142 T HA -0.216 4.135 4.350 0.000 0.000 0.266 142 T C 1.826 176.620 174.700 0.156 0.000 1.037 142 T CA 1.484 63.812 62.100 0.380 0.000 1.146 142 T CB -0.264 68.844 68.868 0.399 0.000 0.865 142 T HN 0.050 nan 8.240 nan 0.000 0.435 143 Q N 1.047 120.897 119.800 0.083 0.000 2.096 143 Q HA -0.045 4.295 4.340 0.000 0.000 0.204 143 Q C 2.297 178.235 176.000 -0.104 0.000 0.982 143 Q CA 1.382 57.180 55.803 -0.008 0.000 0.850 143 Q CB -0.262 28.463 28.738 -0.021 0.000 0.901 143 Q HN 0.502 nan 8.270 nan 0.000 0.422 144 K N -0.814 119.452 120.400 -0.224 0.000 2.103 144 K HA -0.106 4.215 4.320 0.000 0.000 0.204 144 K C 1.465 177.691 176.600 -0.624 0.000 1.052 144 K CA 1.143 57.095 56.287 -0.559 0.000 0.945 144 K CB 0.145 32.019 32.500 -1.043 0.000 0.722 144 K HN 0.188 nan 8.250 nan 0.000 0.443 145 Y N -2.046 118.254 120.300 0.001 0.000 2.526 145 Y HA 0.305 4.856 4.550 0.000 0.000 0.265 145 Y C 1.384 177.275 175.900 -0.015 0.000 1.092 145 Y CA -0.148 57.952 58.100 0.001 0.000 1.277 145 Y CB 0.580 39.070 38.460 0.049 0.000 1.228 145 Y HN -0.087 nan 8.280 nan 0.000 0.507 146 A N -0.248 122.616 122.820 0.074 0.000 2.503 146 A HA 0.394 4.714 4.320 0.000 0.000 0.263 146 A C 0.499 178.012 177.584 -0.119 0.000 1.258 146 A CA -0.033 51.912 52.037 -0.153 0.000 0.936 146 A CB -0.200 18.433 19.000 -0.613 0.000 1.070 146 A HN 0.011 nan 8.150 nan 0.000 0.522 147 M N 0.000 119.578 119.600 -0.036 0.000 2.572 147 M HA 0.000 4.480 4.480 0.000 0.000 0.227 147 M CA 0.000 55.288 55.300 -0.020 0.000 0.988 147 M CB 0.000 32.592 32.600 -0.013 0.000 1.302 147 M HN 0.000 nan 8.290 nan 0.000 0.411