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 3jpu_1_A DATA FIRST_RESID 6 DATA SEQUENCE GFLELERSSG KLEWSAILQK MASDLGFSKI LFGLLPKDSQ DYENAFIVGN DATA SEQUENCE YPAAWREHYD RAGYARVDPT VSHCTQSVLP IFWEPSIYQT RKQHEFFEEA DATA SEQUENCE SAAGLVYGLT MPLHGARGEL GALSLSVEAE NRAEANRFME SVLPTLWMLK DATA SEQUENCE DYALQSGAGL A 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 6 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 6 G C 0.000 174.747 174.900 -0.256 0.000 0.946 6 G CA 0.000 44.923 45.100 -0.295 0.000 0.502 7 F N 0.344 120.174 119.950 -0.199 0.000 2.367 7 F HA 0.145 4.672 4.527 -0.000 0.000 0.298 7 F C 2.526 178.236 175.800 -0.149 0.000 1.094 7 F CA 0.686 58.495 58.000 -0.318 0.000 1.409 7 F CB -0.218 38.263 39.000 -0.866 0.000 1.064 7 F HN 0.376 nan 8.300 nan 0.000 0.528 8 L N 0.514 121.780 121.223 0.071 0.000 2.056 8 L HA -0.129 4.211 4.340 -0.000 0.000 0.207 8 L C 2.005 178.928 176.870 0.087 0.000 1.078 8 L CA 1.788 56.685 54.840 0.095 0.000 0.749 8 L CB -0.731 41.367 42.059 0.066 0.000 0.901 8 L HN -0.080 nan 8.230 nan 0.000 0.433 9 E N -0.198 120.030 120.200 0.047 0.000 2.219 9 E HA -0.232 4.118 4.350 -0.000 0.000 0.198 9 E C 1.932 178.580 176.600 0.079 0.000 0.998 9 E CA 1.344 57.771 56.400 0.045 0.000 0.818 9 E CB -0.467 29.237 29.700 0.007 0.000 0.741 9 E HN 0.401 nan 8.360 nan 0.000 0.477 10 L N 0.377 121.661 121.223 0.102 0.000 2.044 10 L HA -0.084 4.256 4.340 -0.000 0.000 0.205 10 L C 2.107 179.148 176.870 0.286 0.000 1.075 10 L CA 1.803 56.731 54.840 0.147 0.000 0.747 10 L CB -0.417 41.724 42.059 0.138 0.000 0.903 10 L HN -0.014 nan 8.230 nan 0.000 0.435 11 E N -0.017 120.334 120.200 0.252 0.000 2.107 11 E HA -0.183 4.167 4.350 -0.000 0.000 0.191 11 E C 1.834 178.530 176.600 0.160 0.000 0.982 11 E CA 0.880 57.416 56.400 0.227 0.000 0.809 11 E CB -0.010 29.827 29.700 0.228 0.000 0.756 11 E HN 0.518 nan 8.360 nan 0.000 0.459 12 R N 0.281 120.862 120.500 0.134 0.000 2.423 12 R HA 0.181 4.521 4.340 -0.000 0.000 0.248 12 R C 0.052 176.409 176.300 0.095 0.000 1.019 12 R CA 0.230 56.387 56.100 0.096 0.000 1.119 12 R CB -0.032 30.313 30.300 0.075 0.000 1.176 12 R HN -0.008 nan 8.270 nan 0.000 0.526 13 S N -1.098 114.684 115.700 0.136 0.000 2.616 13 S HA 0.361 4.830 4.470 -0.000 0.000 0.277 13 S C 0.437 175.104 174.600 0.112 0.000 1.234 13 S CA -0.679 57.601 58.200 0.133 0.000 1.028 13 S CB 2.026 65.338 63.200 0.187 0.000 0.988 13 S HN 0.183 nan 8.310 nan 0.000 0.522 14 S N 2.464 118.215 115.700 0.085 0.000 2.310 14 S HA 0.343 4.813 4.470 -0.000 0.000 0.205 14 S C 1.171 175.797 174.600 0.044 0.000 1.020 14 S CA 0.289 58.520 58.200 0.051 0.000 0.939 14 S CB -0.973 62.251 63.200 0.039 0.000 0.919 14 S HN 1.041 nan 8.310 nan 0.000 0.501 15 G N 0.450 109.290 108.800 0.066 0.000 2.531 15 G HA2 0.387 4.347 3.960 -0.000 0.000 0.313 15 G HA3 0.387 4.347 3.960 -0.000 0.000 0.313 15 G C 0.390 175.363 174.900 0.121 0.000 1.238 15 G CA -0.481 44.657 45.100 0.063 0.000 0.994 15 G HN 0.235 nan 8.290 nan 0.000 0.493 16 K N -0.816 119.652 120.400 0.113 0.000 2.057 16 K HA -0.091 4.228 4.320 -0.000 0.000 0.207 16 K C 2.425 179.177 176.600 0.253 0.000 1.049 16 K CA 1.162 57.569 56.287 0.201 0.000 0.931 16 K CB -0.256 32.355 32.500 0.186 0.000 0.714 16 K HN 0.305 nan 8.250 nan 0.000 0.440 17 L N 1.929 123.250 121.223 0.163 0.000 1.976 17 L HA -0.196 4.144 4.340 -0.000 0.000 0.209 17 L C 2.384 179.331 176.870 0.128 0.000 1.071 17 L CA 2.045 56.962 54.840 0.129 0.000 0.746 17 L CB -0.577 41.533 42.059 0.086 0.000 0.890 17 L HN 0.290 nan 8.230 nan 0.000 0.432 18 E N -1.453 118.823 120.200 0.126 0.000 2.058 18 E HA -0.325 4.025 4.350 -0.000 0.000 0.194 18 E C 2.073 178.755 176.600 0.136 0.000 0.997 18 E CA 1.779 58.244 56.400 0.109 0.000 0.801 18 E CB -0.543 29.218 29.700 0.101 0.000 0.746 18 E HN 0.629 nan 8.360 nan 0.000 0.450 19 W N 1.381 122.684 121.300 0.006 0.000 2.358 19 W HA -0.218 4.441 4.660 -0.000 0.000 0.303 19 W C 2.606 179.111 176.519 -0.024 0.000 1.208 19 W CA 2.643 59.983 57.345 -0.010 0.000 1.274 19 W CB -0.415 29.033 29.460 -0.020 0.000 1.138 19 W HN 0.195 nan 8.180 nan 0.000 0.515 20 S N 0.099 115.877 115.700 0.130 0.000 2.414 20 S HA -0.015 4.455 4.470 -0.000 0.000 0.227 20 S C 2.019 176.527 174.600 -0.153 0.000 1.022 20 S CA 1.041 59.178 58.200 -0.104 0.000 0.958 20 S CB -1.014 62.284 63.200 0.162 0.000 0.797 20 S HN 0.300 nan 8.310 nan 0.000 0.493 21 A N 2.269 125.057 122.820 -0.054 0.000 1.883 21 A HA 0.039 4.359 4.320 -0.000 0.000 0.217 21 A C 2.220 179.743 177.584 -0.102 0.000 1.186 21 A CA 1.625 53.630 52.037 -0.052 0.000 0.624 21 A CB -0.881 18.114 19.000 -0.008 0.000 0.822 21 A HN 0.598 nan 8.150 nan 0.000 0.444 22 I N -1.073 119.409 120.570 -0.146 0.000 2.163 22 I HA -0.208 3.962 4.170 -0.000 0.000 0.240 22 I C 2.434 178.411 176.117 -0.234 0.000 1.081 22 I CA 1.248 62.451 61.300 -0.162 0.000 1.353 22 I CB -0.374 37.538 38.000 -0.147 0.000 1.054 22 I HN 0.393 nan 8.210 nan 0.000 0.407 23 L N 0.857 121.816 121.223 -0.440 0.000 2.051 23 L HA -0.308 4.032 4.340 -0.000 0.000 0.214 23 L C 2.547 179.285 176.870 -0.220 0.000 1.076 23 L CA 2.015 56.592 54.840 -0.438 0.000 0.758 23 L CB -0.753 40.802 42.059 -0.840 0.000 0.890 23 L HN 0.284 nan 8.230 nan 0.000 0.433 24 Q N -0.745 118.945 119.800 -0.183 0.000 2.167 24 Q HA -0.262 4.077 4.340 -0.000 0.000 0.202 24 Q C 2.253 178.238 176.000 -0.026 0.000 0.970 24 Q CA 1.822 57.581 55.803 -0.073 0.000 0.855 24 Q CB -0.043 28.665 28.738 -0.051 0.000 0.911 24 Q HN 0.627 nan 8.270 nan 0.000 0.438 25 K N -0.210 120.164 120.400 -0.043 0.000 2.116 25 K HA -0.046 4.274 4.320 -0.000 0.000 0.203 25 K C 1.963 178.559 176.600 -0.005 0.000 1.052 25 K CA 0.927 57.204 56.287 -0.017 0.000 0.952 25 K CB -0.011 32.473 32.500 -0.028 0.000 0.729 25 K HN 0.162 nan 8.250 nan 0.000 0.446 26 M N 0.684 120.267 119.600 -0.028 0.000 2.108 26 M HA -0.154 4.326 4.480 -0.000 0.000 0.261 26 M C 2.404 178.747 176.300 0.072 0.000 1.066 26 M CA 1.841 57.139 55.300 -0.003 0.000 1.107 26 M CB -0.416 32.171 32.600 -0.021 0.000 1.356 26 M HN 0.356 nan 8.290 nan 0.000 0.406 27 A N 0.190 123.058 122.820 0.080 0.000 1.902 27 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 27 A C 2.272 180.008 177.584 0.253 0.000 1.181 27 A CA 2.248 54.392 52.037 0.179 0.000 0.623 27 A CB -0.855 18.205 19.000 0.100 0.000 0.818 27 A HN 0.535 nan 8.150 nan 0.000 0.443 28 S N 0.504 116.291 115.700 0.145 0.000 2.383 28 S HA -0.141 4.329 4.470 -0.000 0.000 0.227 28 S C 1.460 176.114 174.600 0.091 0.000 1.026 28 S CA 1.298 59.567 58.200 0.115 0.000 0.981 28 S CB -0.495 62.742 63.200 0.061 0.000 0.818 28 S HN 0.570 nan 8.310 nan 0.000 0.472 29 D N 1.346 121.791 120.400 0.075 0.000 2.144 29 D HA -0.010 4.630 4.640 -0.000 0.000 0.199 29 D C 1.632 177.985 176.300 0.090 0.000 0.984 29 D CA 0.472 54.504 54.000 0.053 0.000 0.834 29 D CB -0.376 40.437 40.800 0.021 0.000 0.955 29 D HN 0.170 nan 8.370 nan 0.000 0.465 30 L N -0.667 120.654 121.223 0.162 0.000 2.465 30 L HA 0.149 4.489 4.340 -0.000 0.000 0.224 30 L C 1.590 178.616 176.870 0.260 0.000 1.145 30 L CA 1.344 56.322 54.840 0.230 0.000 0.834 30 L CB -0.234 42.043 42.059 0.364 0.000 0.944 30 L HN 0.257 nan 8.230 nan 0.000 0.451 31 G N -2.874 106.016 108.800 0.151 0.000 2.184 31 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.206 31 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.206 31 G C 0.238 174.928 174.900 -0.349 0.000 0.995 31 G CA -0.203 44.835 45.100 -0.102 0.000 0.651 31 G HN 0.161 nan 8.290 nan 0.000 0.511 32 F N 1.096 121.110 119.950 0.107 0.000 2.389 32 F HA 0.627 5.154 4.527 -0.000 0.000 0.337 32 F C 1.620 177.431 175.800 0.018 0.000 1.112 32 F CA 0.483 58.519 58.000 0.061 0.000 1.192 32 F CB 1.791 40.875 39.000 0.141 0.000 1.185 32 F HN 0.042 nan 8.300 nan 0.000 0.552 33 S N 0.965 116.785 115.700 0.200 0.000 2.444 33 S HA 0.173 4.643 4.470 -0.000 0.000 0.223 33 S C 0.480 175.174 174.600 0.157 0.000 1.054 33 S CA 0.410 58.680 58.200 0.116 0.000 0.947 33 S CB 0.121 63.353 63.200 0.052 0.000 0.850 33 S HN 0.403 nan 8.310 nan 0.000 0.527 34 K N 1.097 121.624 120.400 0.211 0.000 2.259 34 K HA 0.535 4.855 4.320 -0.000 0.000 0.249 34 K C -1.076 175.744 176.600 0.366 0.000 0.942 34 K CA -0.539 55.912 56.287 0.274 0.000 0.816 34 K CB 2.066 34.697 32.500 0.219 0.000 1.155 34 K HN 0.478 nan 8.250 nan 0.000 0.428 35 I N 2.093 122.886 120.570 0.372 0.000 2.656 35 I HA 0.434 4.604 4.170 -0.000 0.000 0.292 35 I C -1.911 174.201 176.117 -0.008 0.000 1.144 35 I CA -1.073 60.350 61.300 0.205 0.000 1.038 35 I CB 1.886 39.940 38.000 0.091 0.000 1.244 35 I HN 0.577 nan 8.210 nan 0.000 0.420 36 L N 7.584 128.707 121.223 -0.168 0.000 2.409 36 L HA 0.564 4.904 4.340 -0.000 0.000 0.272 36 L C -1.975 174.851 176.870 -0.074 0.000 0.980 36 L CA -0.524 54.086 54.840 -0.383 0.000 0.826 36 L CB 1.895 43.396 42.059 -0.930 0.000 1.268 36 L HN 0.660 nan 8.230 nan 0.000 0.407 37 F N 4.285 124.149 119.950 -0.142 0.000 2.444 37 F HA 0.833 5.360 4.527 -0.000 0.000 0.342 37 F C 0.011 175.787 175.800 -0.039 0.000 1.121 37 F CA -0.302 57.688 58.000 -0.016 0.000 0.997 37 F CB 1.698 40.770 39.000 0.119 0.000 1.130 37 F HN 0.432 nan 8.300 nan 0.000 0.454 38 G N 6.024 114.605 108.800 -0.365 0.000 2.638 38 G HA2 0.651 4.610 3.960 -0.000 0.000 0.302 38 G HA3 0.651 4.610 3.960 -0.000 0.000 0.302 38 G C -2.665 172.073 174.900 -0.270 0.000 1.365 38 G CA -0.732 44.252 45.100 -0.193 0.000 0.987 38 G HN 0.717 nan 8.290 nan 0.000 0.495 39 L N 0.896 122.112 121.223 -0.011 0.000 2.513 39 L HA 0.732 5.072 4.340 -0.000 0.000 0.261 39 L C -1.360 175.543 176.870 0.056 0.000 0.945 39 L CA -0.575 54.263 54.840 -0.004 0.000 0.848 39 L CB 2.085 44.222 42.059 0.130 0.000 1.334 39 L HN 0.518 nan 8.230 nan 0.000 0.407 40 L N 5.674 126.883 121.223 -0.024 0.000 2.370 40 L HA 0.708 5.048 4.340 -0.000 0.000 0.266 40 L C -2.222 174.614 176.870 -0.057 0.000 1.002 40 L CA -1.686 53.125 54.840 -0.048 0.000 0.818 40 L CB 2.698 44.684 42.059 -0.122 0.000 1.325 40 L HN 0.480 nan 8.230 nan 0.000 0.418 41 P HA 0.038 nan 4.420 nan 0.000 0.275 41 P C -0.961 176.306 177.300 -0.055 0.000 1.266 41 P CA -0.560 62.507 63.100 -0.055 0.000 0.793 41 P CB 0.662 32.331 31.700 -0.053 0.000 1.074 42 K N 0.926 121.300 120.400 -0.043 0.000 2.511 42 K HA -0.099 4.221 4.320 -0.000 0.000 0.280 42 K C 0.093 176.669 176.600 -0.041 0.000 1.008 42 K CA 0.783 57.049 56.287 -0.034 0.000 1.050 42 K CB -0.393 32.092 32.500 -0.026 0.000 0.889 42 K HN 0.458 nan 8.250 nan 0.000 0.484 43 D N 0.698 121.075 120.400 -0.038 0.000 3.059 43 D HA -0.167 4.473 4.640 -0.000 0.000 0.220 43 D C -0.516 175.745 176.300 -0.065 0.000 1.169 43 D CA 1.029 55.004 54.000 -0.042 0.000 0.902 43 D CB -0.961 39.820 40.800 -0.032 0.000 1.116 43 D HN 0.400 nan 8.370 nan 0.000 0.417 44 S N -0.125 115.519 115.700 -0.093 0.000 2.508 44 S HA 0.354 4.824 4.470 -0.000 0.000 0.284 44 S C 0.936 175.397 174.600 -0.233 0.000 1.192 44 S CA -0.436 57.682 58.200 -0.138 0.000 1.070 44 S CB 1.113 64.231 63.200 -0.136 0.000 1.004 44 S HN 0.190 nan 8.310 nan 0.000 0.493 45 Q N 2.301 121.947 119.800 -0.256 0.000 2.157 45 Q HA 0.246 4.586 4.340 -0.000 0.000 0.229 45 Q C -0.727 174.980 176.000 -0.489 0.000 0.827 45 Q CA -0.450 55.099 55.803 -0.424 0.000 1.055 45 Q CB 0.071 28.721 28.738 -0.146 0.000 1.157 45 Q HN 0.480 nan 8.270 nan 0.000 0.482 46 D N 0.661 120.845 120.400 -0.360 0.000 2.688 46 D HA 0.027 4.667 4.640 -0.000 0.000 0.228 46 D C 0.007 176.205 176.300 -0.169 0.000 1.116 46 D CA -0.341 53.542 54.000 -0.196 0.000 1.023 46 D CB -0.295 40.439 40.800 -0.109 0.000 1.100 46 D HN 0.219 nan 8.370 nan 0.000 0.487 47 Y N 0.600 120.908 120.300 0.012 0.000 2.315 47 Y HA -0.149 4.401 4.550 -0.001 0.000 0.288 47 Y C 2.113 178.033 175.900 0.032 0.000 1.154 47 Y CA 0.783 58.900 58.100 0.028 0.000 1.229 47 Y CB -0.002 38.491 38.460 0.056 0.000 0.980 47 Y HN 0.274 nan 8.280 nan 0.000 0.540 48 E N -0.569 119.715 120.200 0.140 0.000 2.478 48 E HA -0.086 4.264 4.350 -0.000 0.000 0.198 48 E C 0.367 176.996 176.600 0.049 0.000 1.046 48 E CA 0.592 57.043 56.400 0.085 0.000 0.870 48 E CB -0.230 29.500 29.700 0.051 0.000 0.818 48 E HN 0.519 nan 8.360 nan 0.000 0.527 49 N N 0.317 119.038 118.700 0.035 0.000 2.241 49 N HA 0.185 4.925 4.740 -0.000 0.000 0.238 49 N C -0.283 175.246 175.510 0.032 0.000 1.244 49 N CA 0.034 53.098 53.050 0.023 0.000 0.880 49 N CB 0.970 39.461 38.487 0.007 0.000 1.179 49 N HN 0.058 nan 8.380 nan 0.000 0.513 50 A N 0.687 123.530 122.820 0.039 0.000 2.483 50 A HA 0.147 4.466 4.320 -0.000 0.000 0.238 50 A C -0.039 177.612 177.584 0.111 0.000 1.070 50 A CA -0.255 51.819 52.037 0.062 0.000 0.770 50 A CB -0.173 18.864 19.000 0.061 0.000 1.008 50 A HN 0.282 nan 8.150 nan 0.000 0.497 51 F N 2.337 122.295 119.950 0.014 0.000 2.557 51 F HA 0.418 4.945 4.527 -0.001 0.000 0.384 51 F C -0.232 175.625 175.800 0.094 0.000 1.057 51 F CA 0.038 58.070 58.000 0.053 0.000 1.169 51 F CB -0.177 38.863 39.000 0.067 0.000 1.070 51 F HN 0.336 nan 8.300 nan 0.000 0.554 52 I N 7.720 127.965 120.570 -0.542 0.000 2.512 52 I HA 0.351 4.521 4.170 -0.000 0.000 0.287 52 I C -1.123 174.740 176.117 -0.423 0.000 1.069 52 I CA -0.889 60.176 61.300 -0.392 0.000 1.056 52 I CB 1.901 39.787 38.000 -0.190 0.000 1.229 52 I HN 0.495 nan 8.210 nan 0.000 0.429 53 V N 2.672 122.402 119.914 -0.307 0.000 3.001 53 V HA 1.133 5.253 4.120 -0.000 0.000 0.314 53 V C -0.031 176.022 176.094 -0.068 0.000 1.099 53 V CA -0.153 62.055 62.300 -0.153 0.000 0.989 53 V CB 1.445 33.230 31.823 -0.064 0.000 1.040 53 V HN 0.995 nan 8.190 nan 0.000 0.434 54 G N 2.345 111.120 108.800 -0.042 0.000 2.356 54 G HA2 0.195 4.155 3.960 -0.000 0.000 0.266 54 G HA3 0.195 4.155 3.960 -0.000 0.000 0.266 54 G C -0.700 174.223 174.900 0.038 0.000 1.312 54 G CA -0.035 45.053 45.100 -0.020 0.000 0.922 54 G HN 1.680 nan 8.290 nan 0.000 0.480 55 N N -0.856 117.913 118.700 0.115 0.000 2.291 55 N HA 0.221 4.961 4.740 -0.000 0.000 0.244 55 N C -0.508 175.182 175.510 0.300 0.000 1.216 55 N CA -0.513 52.637 53.050 0.167 0.000 0.879 55 N CB 0.171 38.737 38.487 0.131 0.000 1.167 55 N HN 0.346 nan 8.380 nan 0.000 0.515 56 Y N 2.456 122.818 120.300 0.104 0.000 2.712 56 Y HA 0.179 4.728 4.550 -0.001 0.000 0.333 56 Y C -1.536 174.452 175.900 0.147 0.000 1.225 56 Y CA -1.902 56.289 58.100 0.152 0.000 1.499 56 Y CB -0.224 38.369 38.460 0.222 0.000 1.288 56 Y HN 0.097 nan 8.280 nan 0.000 0.575 57 P HA 0.033 nan 4.420 nan 0.000 0.266 57 P C 0.099 177.544 177.300 0.242 0.000 1.195 57 P CA 0.305 63.521 63.100 0.195 0.000 0.768 57 P CB 0.828 32.604 31.700 0.127 0.000 0.838 58 A N 3.945 126.864 122.820 0.165 0.000 1.865 58 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 58 A C 2.242 179.914 177.584 0.146 0.000 1.191 58 A CA 2.423 54.541 52.037 0.135 0.000 0.623 58 A CB -1.658 17.396 19.000 0.091 0.000 0.826 58 A HN 0.572 nan 8.150 nan 0.000 0.444 59 A N -1.543 121.365 122.820 0.147 0.000 1.986 59 A HA -0.236 4.084 4.320 -0.000 0.000 0.220 59 A C 2.101 179.837 177.584 0.253 0.000 1.171 59 A CA 1.562 53.693 52.037 0.157 0.000 0.640 59 A CB -0.876 18.198 19.000 0.124 0.000 0.811 59 A HN 0.925 nan 8.150 nan 0.000 0.451 60 W N 0.303 121.668 121.300 0.108 0.000 2.494 60 W HA -0.056 4.604 4.660 0.001 0.000 0.286 60 W C 2.078 178.735 176.519 0.231 0.000 1.218 60 W CA 0.952 58.395 57.345 0.162 0.000 1.313 60 W CB -0.189 29.320 29.460 0.082 0.000 1.105 60 W HN 0.298 nan 8.180 nan 0.000 0.561 61 R N 0.570 121.126 120.500 0.093 0.000 2.096 61 R HA -0.213 4.127 4.340 -0.000 0.000 0.235 61 R C 2.104 178.381 176.300 -0.037 0.000 1.127 61 R CA 2.018 58.092 56.100 -0.043 0.000 0.968 61 R CB -0.493 29.838 30.300 0.052 0.000 0.861 61 R HN 0.244 nan 8.270 nan 0.000 0.440 62 E N 0.096 120.314 120.200 0.030 0.000 2.047 62 E HA -0.240 4.110 4.350 -0.000 0.000 0.191 62 E C 1.914 178.526 176.600 0.020 0.000 0.987 62 E CA 1.433 57.853 56.400 0.034 0.000 0.799 62 E CB -0.148 29.588 29.700 0.061 0.000 0.752 62 E HN 0.338 nan 8.360 nan 0.000 0.449 63 H N -0.760 118.262 119.070 -0.080 0.000 2.321 63 H HA -0.188 4.367 4.556 -0.001 0.000 0.300 63 H C 1.819 176.987 175.328 -0.267 0.000 1.087 63 H CA 2.180 58.149 56.048 -0.131 0.000 1.319 63 H CB -0.697 29.049 29.762 -0.027 0.000 1.379 63 H HN 0.390 nan 8.280 nan 0.000 0.501 64 Y N 0.992 120.949 120.300 -0.571 0.000 2.097 64 Y HA -0.266 4.284 4.550 -0.000 0.000 0.282 64 Y C 2.073 177.736 175.900 -0.394 0.000 1.152 64 Y CA 2.097 59.868 58.100 -0.549 0.000 1.136 64 Y CB -0.206 37.934 38.460 -0.534 0.000 0.975 64 Y HN 0.290 nan 8.280 nan 0.000 0.498 65 D N -0.343 120.053 120.400 -0.006 0.000 2.097 65 D HA -0.143 4.497 4.640 -0.000 0.000 0.195 65 D C 2.266 178.483 176.300 -0.138 0.000 0.989 65 D CA 1.415 55.405 54.000 -0.016 0.000 0.827 65 D CB -0.308 40.501 40.800 0.015 0.000 0.966 65 D HN 0.334 nan 8.370 nan 0.000 0.456 66 R N 0.122 120.522 120.500 -0.166 0.000 2.115 66 R HA 0.050 4.389 4.340 -0.000 0.000 0.230 66 R C 1.909 178.049 176.300 -0.266 0.000 1.111 66 R CA 1.139 57.141 56.100 -0.164 0.000 0.976 66 R CB -0.019 30.229 30.300 -0.087 0.000 0.870 66 R HN 0.080 nan 8.270 nan 0.000 0.445 67 A N -0.324 122.186 122.820 -0.516 0.000 2.195 67 A HA 0.233 4.553 4.320 -0.000 0.000 0.210 67 A C 1.151 178.358 177.584 -0.627 0.000 1.165 67 A CA 0.610 52.233 52.037 -0.689 0.000 0.806 67 A CB 0.180 18.375 19.000 -1.343 0.000 0.847 67 A HN 0.381 nan 8.150 nan 0.000 0.482 68 G N -1.416 107.077 108.800 -0.511 0.000 2.256 68 G HA2 -0.287 3.672 3.960 -0.000 0.000 0.272 68 G HA3 -0.287 3.672 3.960 -0.000 0.000 0.272 68 G C 0.289 174.970 174.900 -0.363 0.000 1.076 68 G CA 0.385 45.288 45.100 -0.329 0.000 0.882 68 G HN 0.344 nan 8.290 nan 0.000 0.497 69 Y N -0.468 119.447 120.300 -0.643 0.000 2.497 69 Y HA 0.147 4.698 4.550 0.001 0.000 0.292 69 Y C 2.885 178.281 175.900 -0.840 0.000 1.137 69 Y CA 0.912 58.495 58.100 -0.861 0.000 1.285 69 Y CB -0.600 37.143 38.460 -1.194 0.000 0.991 69 Y HN 0.566 nan 8.280 nan 0.000 0.556 70 A N -0.014 122.513 122.820 -0.490 0.000 2.024 70 A HA -0.178 4.142 4.320 -0.000 0.000 0.220 70 A C 2.247 179.614 177.584 -0.363 0.000 1.164 70 A CA 1.269 53.099 52.037 -0.346 0.000 0.643 70 A CB -0.248 18.594 19.000 -0.264 0.000 0.806 70 A HN 0.143 nan 8.150 nan 0.000 0.451 71 R N -0.961 119.391 120.500 -0.246 0.000 2.275 71 R HA 0.130 4.470 4.340 -0.000 0.000 0.199 71 R C 1.564 177.754 176.300 -0.184 0.000 0.989 71 R CA 0.922 56.920 56.100 -0.169 0.000 1.016 71 R CB -0.558 29.685 30.300 -0.095 0.000 0.918 71 R HN 0.472 nan 8.270 nan 0.000 0.473 72 V N 0.090 119.850 119.914 -0.257 0.000 2.743 72 V HA 0.000 4.120 4.120 -0.000 0.000 0.237 72 V C 0.554 176.353 176.094 -0.492 0.000 1.113 72 V CA -0.116 62.011 62.300 -0.289 0.000 1.141 72 V CB -0.163 31.537 31.823 -0.206 0.000 0.873 72 V HN 0.132 nan 8.190 nan 0.000 0.486 73 D N 2.922 122.839 120.400 -0.805 0.000 2.661 73 D HA -0.062 4.577 4.640 -0.000 0.000 0.244 73 D C -1.344 174.676 176.300 -0.466 0.000 1.196 73 D CA -0.944 52.466 54.000 -0.983 0.000 0.881 73 D CB 1.483 41.873 40.800 -0.682 0.000 1.141 73 D HN 0.210 nan 8.370 nan 0.000 0.530 74 P HA -0.127 nan 4.420 nan 0.000 0.226 74 P C 1.208 178.422 177.300 -0.142 0.000 1.153 74 P CA 1.000 63.957 63.100 -0.237 0.000 0.777 74 P CB -0.105 31.420 31.700 -0.292 0.000 0.794 75 T N -3.035 111.442 114.554 -0.128 0.000 2.951 75 T HA -0.041 4.309 4.350 -0.000 0.000 0.268 75 T C 1.867 176.578 174.700 0.017 0.000 1.073 75 T CA 0.758 62.851 62.100 -0.011 0.000 1.134 75 T CB -1.310 67.585 68.868 0.045 0.000 0.884 75 T HN -0.129 nan 8.240 nan 0.000 0.479 76 V N 2.824 122.693 119.914 -0.075 0.000 2.244 76 V HA -0.163 3.957 4.120 -0.000 0.000 0.244 76 V C 3.229 179.290 176.094 -0.055 0.000 1.042 76 V CA 2.167 64.397 62.300 -0.116 0.000 1.006 76 V CB -1.068 30.566 31.823 -0.315 0.000 0.641 76 V HN 0.779 nan 8.190 nan 0.000 0.446 77 S N -0.658 115.005 115.700 -0.062 0.000 2.399 77 S HA -0.315 4.155 4.470 -0.000 0.000 0.231 77 S C 2.003 176.618 174.600 0.026 0.000 1.022 77 S CA 1.771 59.961 58.200 -0.017 0.000 0.983 77 S CB -0.878 62.302 63.200 -0.033 0.000 0.803 77 S HN 0.758 nan 8.310 nan 0.000 0.480 78 H N 0.918 119.967 119.070 -0.035 0.000 2.319 78 H HA -0.108 4.448 4.556 -0.000 0.000 0.299 78 H C 1.919 177.264 175.328 0.028 0.000 1.092 78 H CA 2.022 58.065 56.048 -0.009 0.000 1.302 78 H CB -0.599 29.152 29.762 -0.019 0.000 1.373 78 H HN 0.514 nan 8.280 nan 0.000 0.497 79 C N 0.392 119.714 119.300 0.036 0.000 2.419 79 C HA -0.083 4.377 4.460 -0.000 0.000 0.283 79 C C 2.853 177.902 174.990 0.098 0.000 1.373 79 C CA 1.340 60.378 59.018 0.033 0.000 1.781 79 C CB -1.155 26.599 27.740 0.023 0.000 1.886 79 C HN 0.616 nan 8.230 nan 0.000 0.520 80 T N 0.161 114.750 114.554 0.059 0.000 3.023 80 T HA -0.101 4.249 4.350 -0.000 0.000 0.266 80 T C 1.636 176.353 174.700 0.028 0.000 1.093 80 T CA 1.261 63.419 62.100 0.095 0.000 1.129 80 T CB -0.126 68.786 68.868 0.073 0.000 0.899 80 T HN 0.692 nan 8.240 nan 0.000 0.491 81 Q N -0.440 119.319 119.800 -0.069 0.000 2.189 81 Q HA 0.352 4.692 4.340 -0.000 0.000 0.223 81 Q C 0.229 176.115 176.000 -0.190 0.000 0.828 81 Q CA -0.139 55.593 55.803 -0.118 0.000 0.967 81 Q CB 1.090 29.768 28.738 -0.101 0.000 1.139 81 Q HN 0.154 nan 8.270 nan 0.000 0.497 82 S N -0.238 115.313 115.700 -0.248 0.000 2.564 82 S HA 0.329 4.799 4.470 -0.000 0.000 0.274 82 S C 0.197 174.728 174.600 -0.114 0.000 1.124 82 S CA -0.718 57.328 58.200 -0.258 0.000 0.869 82 S CB 1.899 64.791 63.200 -0.514 0.000 1.105 82 S HN 0.084 nan 8.310 nan 0.000 0.472 83 V N 2.188 122.075 119.914 -0.044 0.000 3.647 83 V HA 0.507 4.627 4.120 -0.000 0.000 0.279 83 V C 0.193 176.340 176.094 0.089 0.000 1.314 83 V CA 0.161 62.509 62.300 0.080 0.000 1.125 83 V CB -0.920 30.958 31.823 0.091 0.000 0.907 83 V HN 0.592 nan 8.190 nan 0.000 0.434 84 L N 2.109 123.397 121.223 0.108 0.000 2.379 84 L HA 0.516 4.855 4.340 -0.000 0.000 0.269 84 L C -2.086 174.819 176.870 0.058 0.000 1.084 84 L CA -2.036 52.889 54.840 0.142 0.000 0.802 84 L CB 1.000 43.207 42.059 0.246 0.000 1.175 84 L HN 0.019 nan 8.230 nan 0.000 0.448 85 P HA 0.116 nan 4.420 nan 0.000 0.272 85 P C -0.900 176.171 177.300 -0.382 0.000 1.223 85 P CA -0.063 62.801 63.100 -0.394 0.000 0.784 85 P CB 1.430 32.685 31.700 -0.742 0.000 0.923 86 I N 2.684 122.985 120.570 -0.448 0.000 2.362 86 I HA 0.320 4.489 4.170 -0.000 0.000 0.289 86 I C -0.650 175.273 176.117 -0.324 0.000 0.994 86 I CA -1.285 59.739 61.300 -0.460 0.000 1.158 86 I CB 0.394 37.981 38.000 -0.688 0.000 1.315 86 I HN 0.086 nan 8.210 nan 0.000 0.451 87 F N 6.386 126.353 119.950 0.028 0.000 2.429 87 F HA 0.175 4.702 4.527 -0.000 0.000 0.348 87 F C -0.125 175.851 175.800 0.293 0.000 1.109 87 F CA -0.274 57.774 58.000 0.079 0.000 1.232 87 F CB 0.316 39.352 39.000 0.060 0.000 1.157 87 F HN 0.400 nan 8.300 nan 0.000 0.564 88 W N 3.483 124.957 121.300 0.290 0.000 2.510 88 W HA 0.310 4.970 4.660 0.000 0.000 0.388 88 W C -0.135 176.602 176.519 0.364 0.000 1.092 88 W CA -0.844 56.682 57.345 0.301 0.000 1.562 88 W CB -1.058 28.612 29.460 0.351 0.000 1.603 88 W HN 0.505 nan 8.180 nan 0.000 0.396 89 E N 2.611 123.107 120.200 0.493 0.000 2.312 89 E HA 0.216 4.566 4.350 -0.000 0.000 0.267 89 E C -1.694 175.124 176.600 0.363 0.000 0.894 89 E CA -1.999 54.632 56.400 0.385 0.000 0.773 89 E CB 2.600 32.457 29.700 0.262 0.000 1.241 89 E HN -0.156 nan 8.360 nan 0.000 0.432 90 P HA -0.246 nan 4.420 nan 0.000 0.216 90 P C 1.458 178.884 177.300 0.211 0.000 1.157 90 P CA 1.360 64.575 63.100 0.192 0.000 0.880 90 P CB 0.172 31.896 31.700 0.041 0.000 0.791 91 S N -0.343 115.430 115.700 0.123 0.000 2.425 91 S HA -0.265 4.205 4.470 -0.000 0.000 0.256 91 S C 1.752 176.346 174.600 -0.011 0.000 1.101 91 S CA 2.117 60.354 58.200 0.062 0.000 1.188 91 S CB -1.238 61.998 63.200 0.061 0.000 1.085 91 S HN 0.304 nan 8.310 nan 0.000 0.439 92 I N -2.049 118.459 120.570 -0.103 0.000 2.756 92 I HA -0.029 4.141 4.170 -0.000 0.000 0.262 92 I C -0.171 175.705 176.117 -0.401 0.000 1.225 92 I CA 0.931 62.062 61.300 -0.282 0.000 1.472 92 I CB -0.438 37.338 38.000 -0.373 0.000 1.094 92 I HN 0.186 nan 8.210 nan 0.000 0.454 93 Y N 2.717 122.953 120.300 -0.107 0.000 2.714 93 Y HA 0.314 4.864 4.550 -0.001 0.000 0.333 93 Y C 1.391 177.030 175.900 -0.435 0.000 1.220 93 Y CA -0.400 57.548 58.100 -0.253 0.000 1.513 93 Y CB 0.183 38.472 38.460 -0.284 0.000 1.435 93 Y HN 0.148 nan 8.280 nan 0.000 0.489 94 Q N 0.643 120.337 119.800 -0.177 0.000 2.200 94 Q HA -0.003 4.337 4.340 -0.000 0.000 0.197 94 Q C 1.261 177.191 176.000 -0.116 0.000 0.953 94 Q CA 1.008 56.734 55.803 -0.128 0.000 0.851 94 Q CB 0.089 28.786 28.738 -0.069 0.000 0.938 94 Q HN 0.697 nan 8.270 nan 0.000 0.488 95 T N -1.942 112.553 114.554 -0.098 0.000 2.771 95 T HA 0.239 4.589 4.350 -0.000 0.000 0.290 95 T C 1.030 175.711 174.700 -0.032 0.000 1.005 95 T CA -0.528 61.548 62.100 -0.040 0.000 0.944 95 T CB 1.470 70.324 68.868 -0.023 0.000 1.147 95 T HN 0.034 nan 8.240 nan 0.000 0.534 96 R N -0.453 120.081 120.500 0.056 0.000 2.237 96 R HA 0.146 4.486 4.340 -0.000 0.000 0.195 96 R C 2.109 178.490 176.300 0.135 0.000 0.956 96 R CA 0.232 56.411 56.100 0.132 0.000 1.029 96 R CB -0.110 30.275 30.300 0.142 0.000 0.972 96 R HN 0.617 nan 8.270 nan 0.000 0.493 97 K N 0.561 121.015 120.400 0.090 0.000 2.103 97 K HA -0.155 4.164 4.320 -0.000 0.000 0.207 97 K C 2.081 178.752 176.600 0.118 0.000 1.048 97 K CA 1.616 57.965 56.287 0.103 0.000 0.930 97 K CB -0.029 32.513 32.500 0.070 0.000 0.716 97 K HN 0.226 nan 8.250 nan 0.000 0.444 98 Q N -0.510 119.333 119.800 0.073 0.000 2.167 98 Q HA -0.155 4.185 4.340 -0.000 0.000 0.202 98 Q C 1.890 178.030 176.000 0.233 0.000 0.970 98 Q CA 1.063 56.943 55.803 0.128 0.000 0.855 98 Q CB -0.077 28.669 28.738 0.012 0.000 0.911 98 Q HN 0.463 nan 8.270 nan 0.000 0.438 99 H N 1.152 120.334 119.070 0.187 0.000 2.357 99 H HA -0.063 4.493 4.556 -0.000 0.000 0.301 99 H C 1.908 177.330 175.328 0.158 0.000 1.082 99 H CA 1.306 57.436 56.048 0.136 0.000 1.342 99 H CB 0.146 29.952 29.762 0.074 0.000 1.389 99 H HN 0.397 nan 8.280 nan 0.000 0.511 100 E N -0.022 120.331 120.200 0.256 0.000 2.058 100 E HA -0.210 4.140 4.350 -0.000 0.000 0.194 100 E C 2.098 178.770 176.600 0.120 0.000 0.997 100 E CA 1.143 57.649 56.400 0.176 0.000 0.801 100 E CB -0.496 29.312 29.700 0.180 0.000 0.746 100 E HN 0.339 nan 8.360 nan 0.000 0.450 101 F N 1.720 121.645 119.950 -0.043 0.000 2.095 101 F HA -0.240 4.286 4.527 -0.001 0.000 0.298 101 F C 2.161 177.899 175.800 -0.103 0.000 1.104 101 F CA 1.551 59.416 58.000 -0.224 0.000 1.232 101 F CB -0.411 38.378 39.000 -0.351 0.000 0.987 101 F HN 0.008 nan 8.300 nan 0.000 0.475 102 F N 1.511 121.269 119.950 -0.320 0.000 2.161 102 F HA -0.180 4.347 4.527 -0.000 0.000 0.300 102 F C 2.117 177.644 175.800 -0.455 0.000 1.089 102 F CA 2.221 59.846 58.000 -0.626 0.000 1.282 102 F CB -0.678 37.773 39.000 -0.915 0.000 1.010 102 F HN 0.103 nan 8.300 nan 0.000 0.485 103 E N -0.217 119.723 120.200 -0.434 0.000 2.274 103 E HA -0.151 4.199 4.350 -0.000 0.000 0.194 103 E C 1.990 178.316 176.600 -0.456 0.000 0.996 103 E CA 1.074 57.169 56.400 -0.509 0.000 0.840 103 E CB -0.084 29.536 29.700 -0.134 0.000 0.772 103 E HN 0.605 nan 8.360 nan 0.000 0.491 104 E N 0.415 120.401 120.200 -0.357 0.000 2.060 104 E HA -0.059 4.291 4.350 -0.000 0.000 0.189 104 E C 2.074 178.300 176.600 -0.624 0.000 0.974 104 E CA 0.681 56.941 56.400 -0.233 0.000 0.808 104 E CB -0.000 29.812 29.700 0.186 0.000 0.768 104 E HN 0.198 nan 8.360 nan 0.000 0.453 105 A N 0.727 122.998 122.820 -0.916 0.000 1.908 105 A HA -0.225 4.094 4.320 -0.000 0.000 0.218 105 A C 2.313 179.324 177.584 -0.956 0.000 1.181 105 A CA 1.894 53.172 52.037 -1.264 0.000 0.627 105 A CB -0.643 17.720 19.000 -1.062 0.000 0.818 105 A HN 0.143 nan 8.150 nan 0.000 0.445 106 S N -0.392 114.789 115.700 -0.865 0.000 2.370 106 S HA -0.064 4.406 4.470 -0.000 0.000 0.226 106 S C 2.209 176.484 174.600 -0.543 0.000 1.033 106 S CA 1.196 58.961 58.200 -0.724 0.000 1.011 106 S CB -0.445 62.197 63.200 -0.930 0.000 0.852 106 S HN 0.827 nan 8.310 nan 0.000 0.457 107 A N 0.513 123.031 122.820 -0.502 0.000 2.121 107 A HA 0.290 4.610 4.320 -0.000 0.000 0.218 107 A C 1.853 179.219 177.584 -0.363 0.000 1.154 107 A CA 1.337 53.161 52.037 -0.355 0.000 0.679 107 A CB -0.431 18.410 19.000 -0.265 0.000 0.795 107 A HN 0.486 nan 8.150 nan 0.000 0.458 108 A N -2.205 120.290 122.820 -0.542 0.000 2.387 108 A HA 0.472 4.792 4.320 -0.000 0.000 0.234 108 A C 1.554 178.833 177.584 -0.509 0.000 1.253 108 A CA 0.956 52.662 52.037 -0.552 0.000 0.894 108 A CB -0.533 17.894 19.000 -0.954 0.000 0.963 108 A HN 1.728 nan 8.150 nan 0.000 0.508 109 G N -0.856 107.676 108.800 -0.445 0.000 2.175 109 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.244 109 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.244 109 G C 0.059 174.778 174.900 -0.303 0.000 0.982 109 G CA 0.159 45.066 45.100 -0.322 0.000 0.641 109 G HN 0.503 nan 8.290 nan 0.000 0.527 110 L N 1.545 122.511 121.223 -0.430 0.000 2.358 110 L HA 0.567 4.907 4.340 -0.000 0.000 0.274 110 L C 1.500 178.290 176.870 -0.132 0.000 1.136 110 L CA -0.178 54.528 54.840 -0.225 0.000 0.970 110 L CB 1.037 42.838 42.059 -0.430 0.000 1.314 110 L HN 0.201 nan 8.230 nan 0.000 0.427 111 V N 2.092 121.985 119.914 -0.036 0.000 2.870 111 V HA 0.241 4.360 4.120 -0.000 0.000 0.232 111 V C 0.187 176.352 176.094 0.119 0.000 1.161 111 V CA 0.389 62.606 62.300 -0.138 0.000 1.204 111 V CB 0.278 31.810 31.823 -0.486 0.000 1.003 111 V HN 0.378 nan 8.190 nan 0.000 0.499 112 Y N 1.346 121.825 120.300 0.298 0.000 2.352 112 Y HA 0.881 5.431 4.550 0.000 0.000 0.326 112 Y C 0.692 176.634 175.900 0.069 0.000 1.166 112 Y CA -0.148 58.101 58.100 0.248 0.000 1.182 112 Y CB 1.296 39.838 38.460 0.137 0.000 1.216 112 Y HN 0.626 nan 8.280 nan 0.000 0.474 113 G N 1.132 109.877 108.800 -0.091 0.000 2.341 113 G HA2 0.470 4.430 3.960 -0.000 0.000 0.293 113 G HA3 0.470 4.430 3.960 -0.000 0.000 0.293 113 G C -2.469 171.655 174.900 -1.293 0.000 1.298 113 G CA -0.828 43.663 45.100 -1.016 0.000 0.868 113 G HN 0.649 nan 8.290 nan 0.000 0.540 114 L N -3.137 117.311 121.223 -1.292 0.000 2.479 114 L HA 0.975 5.315 4.340 -0.000 0.000 0.255 114 L C -0.353 176.355 176.870 -0.270 0.000 1.026 114 L CA -1.525 52.871 54.840 -0.741 0.000 0.842 114 L CB 0.711 42.443 42.059 -0.546 0.000 1.444 114 L HN 0.647 nan 8.230 nan 0.000 0.409 115 T N 2.522 117.069 114.554 -0.011 0.000 2.840 115 T HA 0.670 5.020 4.350 -0.000 0.000 0.287 115 T C -0.324 174.315 174.700 -0.102 0.000 0.991 115 T CA -0.304 61.854 62.100 0.097 0.000 0.964 115 T CB 1.141 70.180 68.868 0.286 0.000 0.954 115 T HN 0.495 nan 8.240 nan 0.000 0.438 116 M N 4.686 124.194 119.600 -0.152 0.000 2.063 116 M HA 0.336 4.816 4.480 -0.000 0.000 0.348 116 M C -2.570 173.641 176.300 -0.149 0.000 1.180 116 M CA -2.916 52.246 55.300 -0.231 0.000 1.059 116 M CB 0.685 33.108 32.600 -0.296 0.000 1.544 116 M HN 0.142 nan 8.290 nan 0.000 0.447 117 P HA 0.273 nan 4.420 nan 0.000 0.271 117 P C -0.917 176.280 177.300 -0.172 0.000 1.218 117 P CA -0.079 62.959 63.100 -0.104 0.000 0.780 117 P CB 0.517 32.235 31.700 0.031 0.000 0.901 118 L N 3.928 124.945 121.223 -0.342 0.000 2.349 118 L HA 0.433 4.773 4.340 -0.000 0.000 0.278 118 L C 0.018 176.548 176.870 -0.568 0.000 0.996 118 L CA -0.479 54.179 54.840 -0.302 0.000 0.825 118 L CB 1.250 43.154 42.059 -0.258 0.000 1.243 118 L HN 0.409 nan 8.230 nan 0.000 0.412 119 H N 2.712 121.764 119.070 -0.030 0.000 2.860 119 H HA 0.328 4.884 4.556 -0.000 0.000 0.312 119 H C 0.135 175.454 175.328 -0.014 0.000 0.995 119 H CA -0.462 55.572 56.048 -0.023 0.000 1.311 119 H CB 2.033 31.782 29.762 -0.022 0.000 1.478 119 H HN 0.784 nan 8.280 nan 0.000 0.508 120 G N 0.776 109.599 108.800 0.039 0.000 2.572 120 G HA2 0.310 4.270 3.960 -0.000 0.000 0.261 120 G HA3 0.310 4.270 3.960 -0.000 0.000 0.261 120 G C 0.960 175.875 174.900 0.026 0.000 1.197 120 G CA 0.061 45.175 45.100 0.023 0.000 0.870 120 G HN 0.650 nan 8.290 nan 0.000 0.548 121 A N 0.531 123.357 122.820 0.009 0.000 2.024 121 A HA -0.045 4.275 4.320 -0.000 0.000 0.220 121 A C 2.021 179.602 177.584 -0.004 0.000 1.164 121 A CA 0.974 53.011 52.037 0.000 0.000 0.643 121 A CB -0.095 18.898 19.000 -0.010 0.000 0.806 121 A HN 0.433 nan 8.150 nan 0.000 0.451 122 R N -1.199 119.295 120.500 -0.010 0.000 2.515 122 R HA 0.283 4.623 4.340 -0.000 0.000 0.294 122 R C 0.993 177.286 176.300 -0.011 0.000 1.021 122 R CA 0.514 56.605 56.100 -0.016 0.000 1.081 122 R CB -0.722 29.561 30.300 -0.027 0.000 1.263 122 R HN 0.808 nan 8.270 nan 0.000 0.557 123 G N 1.238 110.040 108.800 0.003 0.000 2.157 123 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.248 123 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.248 123 G C -0.201 174.703 174.900 0.007 0.000 0.979 123 G CA -0.010 45.098 45.100 0.013 0.000 0.650 123 G HN 0.384 nan 8.290 nan 0.000 0.529 124 E N -0.675 119.518 120.200 -0.011 0.000 2.436 124 E HA 0.510 4.860 4.350 -0.000 0.000 0.262 124 E C 0.199 176.761 176.600 -0.063 0.000 1.063 124 E CA 0.051 56.428 56.400 -0.037 0.000 0.944 124 E CB 1.002 30.677 29.700 -0.042 0.000 0.950 124 E HN 0.518 nan 8.360 nan 0.000 0.444 125 L N 1.208 122.374 121.223 -0.094 0.000 2.408 125 L HA 0.800 5.140 4.340 -0.000 0.000 0.268 125 L C -0.138 176.631 176.870 -0.168 0.000 0.986 125 L CA 0.093 54.840 54.840 -0.156 0.000 0.820 125 L CB 1.790 43.807 42.059 -0.070 0.000 1.303 125 L HN 0.547 nan 8.230 nan 0.000 0.411 126 G N 2.505 111.153 108.800 -0.252 0.000 2.494 126 G HA2 0.840 4.800 3.960 -0.000 0.000 0.308 126 G HA3 0.840 4.800 3.960 -0.000 0.000 0.308 126 G C -2.100 172.643 174.900 -0.261 0.000 1.263 126 G CA -0.115 44.839 45.100 -0.244 0.000 0.840 126 G HN 1.178 nan 8.290 nan 0.000 0.479 127 A N -1.075 121.563 122.820 -0.302 0.000 2.566 127 A HA 0.672 4.991 4.320 -0.000 0.000 0.297 127 A C -1.989 175.440 177.584 -0.260 0.000 1.059 127 A CA -0.466 51.444 52.037 -0.212 0.000 0.691 127 A CB 1.814 20.759 19.000 -0.093 0.000 1.282 127 A HN 1.834 nan 8.150 nan 0.000 0.401 128 L N 1.815 122.943 121.223 -0.159 0.000 2.280 128 L HA 0.750 5.090 4.340 -0.000 0.000 0.287 128 L C -0.367 176.488 176.870 -0.024 0.000 1.023 128 L CA 0.240 55.044 54.840 -0.060 0.000 0.819 128 L CB 1.352 43.420 42.059 0.015 0.000 1.212 128 L HN 0.550 nan 8.230 nan 0.000 0.420 129 S N 5.576 121.305 115.700 0.047 0.000 2.472 129 S HA 0.847 5.317 4.470 -0.000 0.000 0.303 129 S C -0.905 173.791 174.600 0.161 0.000 1.099 129 S CA -0.449 57.873 58.200 0.203 0.000 1.077 129 S CB 1.375 64.871 63.200 0.494 0.000 1.031 129 S HN 0.469 nan 8.310 nan 0.000 0.487 130 L N 1.791 123.011 121.223 -0.006 0.000 2.438 130 L HA 0.520 4.860 4.340 -0.000 0.000 0.270 130 L C 0.120 176.921 176.870 -0.114 0.000 0.972 130 L CA -0.309 54.459 54.840 -0.120 0.000 0.831 130 L CB 2.021 43.619 42.059 -0.769 0.000 1.273 130 L HN 0.480 nan 8.230 nan 0.000 0.405 131 S N 1.128 116.929 115.700 0.169 0.000 2.610 131 S HA 0.779 5.249 4.470 -0.000 0.000 0.273 131 S C -0.431 174.334 174.600 0.275 0.000 1.274 131 S CA -0.487 57.809 58.200 0.161 0.000 1.023 131 S CB 1.274 64.622 63.200 0.246 0.000 0.962 131 S HN 0.325 nan 8.310 nan 0.000 0.523 132 V N 3.260 123.281 119.914 0.179 0.000 2.531 132 V HA 0.370 4.490 4.120 -0.000 0.000 0.301 132 V C -0.526 175.610 176.094 0.071 0.000 1.034 132 V CA -0.846 61.484 62.300 0.050 0.000 0.865 132 V CB 1.773 33.626 31.823 0.050 0.000 0.995 132 V HN 0.845 nan 8.190 nan 0.000 0.424 133 E N 3.343 123.519 120.200 -0.040 0.000 2.105 133 E HA 0.643 4.993 4.350 -0.000 0.000 0.285 133 E C -0.137 176.443 176.600 -0.032 0.000 1.055 133 E CA -0.116 56.287 56.400 0.004 0.000 0.843 133 E CB 1.497 31.175 29.700 -0.037 0.000 1.067 133 E HN 0.847 nan 8.360 nan 0.000 0.398 134 A N 3.082 125.963 122.820 0.102 0.000 2.454 134 A HA 0.294 4.614 4.320 -0.000 0.000 0.302 134 A C 0.291 177.933 177.584 0.098 0.000 1.079 134 A CA -0.718 51.318 52.037 -0.003 0.000 0.731 134 A CB 1.093 19.985 19.000 -0.180 0.000 1.299 134 A HN 0.658 nan 8.150 nan 0.000 0.413 135 E N 1.009 121.221 120.200 0.020 0.000 2.515 135 E HA -0.043 4.307 4.350 -0.000 0.000 0.201 135 E C 0.138 176.790 176.600 0.086 0.000 1.071 135 E CA 0.932 57.363 56.400 0.053 0.000 0.880 135 E CB -0.146 29.561 29.700 0.010 0.000 0.828 135 E HN 0.669 nan 8.360 nan 0.000 0.540 136 N N -1.738 116.950 118.700 -0.019 0.000 3.951 136 N HA -0.054 4.686 4.740 -0.000 0.000 0.222 136 N C -0.186 174.852 175.510 -0.787 0.000 1.352 136 N CA -0.650 52.334 53.050 -0.110 0.000 0.852 136 N CB 0.508 38.960 38.487 -0.058 0.000 1.444 136 N HN -0.109 nan 8.380 nan 0.000 0.473 137 R N 0.070 120.109 120.500 -0.768 0.000 2.285 137 R HA 0.069 4.409 4.340 -0.000 0.000 0.213 137 R C 1.453 177.584 176.300 -0.281 0.000 1.068 137 R CA 1.749 57.472 56.100 -0.628 0.000 1.004 137 R CB -0.245 30.043 30.300 -0.020 0.000 0.873 137 R HN 0.593 nan 8.270 nan 0.000 0.467 138 A N 0.463 123.167 122.820 -0.194 0.000 1.911 138 A HA -0.064 4.255 4.320 -0.000 0.000 0.212 138 A C 1.948 179.468 177.584 -0.106 0.000 1.189 138 A CA 0.842 52.811 52.037 -0.113 0.000 0.639 138 A CB -0.312 18.649 19.000 -0.065 0.000 0.839 138 A HN 0.498 nan 8.150 nan 0.000 0.449 139 E N 0.106 120.228 120.200 -0.130 0.000 2.077 139 E HA -0.143 4.207 4.350 -0.000 0.000 0.193 139 E C 2.137 178.682 176.600 -0.091 0.000 0.989 139 E CA 1.007 57.347 56.400 -0.100 0.000 0.800 139 E CB -0.194 29.442 29.700 -0.106 0.000 0.746 139 E HN 0.530 nan 8.360 nan 0.000 0.452 140 A N 1.084 123.779 122.820 -0.207 0.000 1.933 140 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 140 A C 1.841 179.428 177.584 0.004 0.000 1.175 140 A CA 1.590 53.542 52.037 -0.143 0.000 0.628 140 A CB -0.456 18.295 19.000 -0.416 0.000 0.814 140 A HN 0.235 nan 8.150 nan 0.000 0.444 141 N N -0.543 118.116 118.700 -0.069 0.000 2.173 141 N HA -0.093 4.647 4.740 -0.000 0.000 0.184 141 N C 1.788 177.266 175.510 -0.054 0.000 1.025 141 N CA 1.205 54.211 53.050 -0.073 0.000 0.852 141 N CB -0.533 37.880 38.487 -0.125 0.000 0.998 141 N HN 0.570 nan 8.380 nan 0.000 0.427 142 R N 0.094 120.570 120.500 -0.039 0.000 2.112 142 R HA -0.201 4.139 4.340 -0.000 0.000 0.242 142 R C 2.132 178.429 176.300 -0.005 0.000 1.137 142 R CA 1.611 57.697 56.100 -0.023 0.000 0.944 142 R CB -0.535 29.758 30.300 -0.012 0.000 0.857 142 R HN 0.251 nan 8.270 nan 0.000 0.435 143 F N 0.878 120.772 119.950 -0.092 0.000 2.051 143 F HA -0.202 4.325 4.527 -0.000 0.000 0.296 143 F C 2.224 177.980 175.800 -0.074 0.000 1.122 143 F CA 1.906 59.842 58.000 -0.106 0.000 1.201 143 F CB -0.415 38.488 39.000 -0.160 0.000 0.978 143 F HN -0.006 nan 8.300 nan 0.000 0.472 144 M N 0.182 119.635 119.600 -0.245 0.000 2.144 144 M HA -0.271 4.208 4.480 -0.000 0.000 0.260 144 M C 2.308 178.531 176.300 -0.128 0.000 1.067 144 M CA 2.282 57.471 55.300 -0.186 0.000 1.095 144 M CB -0.645 32.056 32.600 0.169 0.000 1.365 144 M HN 0.395 nan 8.290 nan 0.000 0.406 145 E N -0.037 120.102 120.200 -0.102 0.000 2.152 145 E HA -0.165 4.185 4.350 -0.000 0.000 0.192 145 E C 1.930 178.487 176.600 -0.072 0.000 0.983 145 E CA 1.501 57.871 56.400 -0.050 0.000 0.818 145 E CB 0.108 29.773 29.700 -0.059 0.000 0.758 145 E HN 0.530 nan 8.360 nan 0.000 0.467 146 S N -0.162 115.448 115.700 -0.150 0.000 2.423 146 S HA -0.109 4.361 4.470 -0.000 0.000 0.231 146 S C 1.957 176.466 174.600 -0.152 0.000 1.014 146 S CA 1.085 59.203 58.200 -0.137 0.000 0.965 146 S CB 0.017 63.135 63.200 -0.136 0.000 0.785 146 S HN 0.275 nan 8.310 nan 0.000 0.495 147 V N -2.235 117.528 119.914 -0.252 0.000 3.523 147 V HA 0.338 4.458 4.120 -0.000 0.000 0.255 147 V C 2.021 178.150 176.094 0.057 0.000 1.226 147 V CA 0.184 62.396 62.300 -0.148 0.000 1.092 147 V CB -0.785 30.843 31.823 -0.325 0.000 0.817 147 V HN 0.299 nan 8.190 nan 0.000 0.458 148 L N 1.588 122.873 121.223 0.102 0.000 2.030 148 L HA -0.114 4.226 4.340 -0.000 0.000 0.222 148 L C 0.064 177.132 176.870 0.330 0.000 1.082 148 L CA 3.049 58.046 54.840 0.261 0.000 0.785 148 L CB -1.645 40.603 42.059 0.315 0.000 0.895 148 L HN 0.301 nan 8.230 nan 0.000 0.439 149 P HA -0.095 nan 4.420 nan 0.000 0.217 149 P C 1.638 179.092 177.300 0.257 0.000 1.150 149 P CA 1.728 64.953 63.100 0.208 0.000 0.832 149 P CB -0.114 31.645 31.700 0.099 0.000 0.787 150 T N 0.180 114.869 114.554 0.224 0.000 2.708 150 T HA -0.147 4.203 4.350 -0.000 0.000 0.266 150 T C 1.668 176.564 174.700 0.327 0.000 1.037 150 T CA 1.043 63.305 62.100 0.271 0.000 1.146 150 T CB -1.010 67.972 68.868 0.190 0.000 0.865 150 T HN -0.006 nan 8.240 nan 0.000 0.435 151 L N 0.312 121.701 121.223 0.276 0.000 2.079 151 L HA -0.037 4.303 4.340 -0.000 0.000 0.210 151 L C 2.106 179.100 176.870 0.208 0.000 1.081 151 L CA 1.618 56.588 54.840 0.218 0.000 0.752 151 L CB -0.830 41.320 42.059 0.153 0.000 0.896 151 L HN 0.415 nan 8.230 nan 0.000 0.433 152 W N -0.130 121.228 121.300 0.096 0.000 2.381 152 W HA -0.214 4.446 4.660 0.000 0.000 0.301 152 W C 2.432 178.988 176.519 0.062 0.000 1.205 152 W CA 1.854 59.240 57.345 0.069 0.000 1.285 152 W CB -0.359 29.141 29.460 0.067 0.000 1.133 152 W HN 0.246 nan 8.180 nan 0.000 0.521 153 M N -0.260 119.554 119.600 0.357 0.000 2.080 153 M HA -0.276 4.204 4.480 -0.000 0.000 0.260 153 M C 2.173 178.503 176.300 0.049 0.000 1.068 153 M CA 1.540 56.947 55.300 0.178 0.000 1.109 153 M CB -1.257 31.430 32.600 0.145 0.000 1.342 153 M HN -0.100 nan 8.290 nan 0.000 0.405 154 L N 1.546 122.844 121.223 0.125 0.000 2.043 154 L HA -0.241 4.099 4.340 -0.000 0.000 0.212 154 L C 2.350 179.312 176.870 0.154 0.000 1.075 154 L CA 2.210 57.161 54.840 0.185 0.000 0.752 154 L CB -0.711 41.544 42.059 0.326 0.000 0.891 154 L HN 0.302 nan 8.230 nan 0.000 0.432 155 K N -1.570 118.896 120.400 0.110 0.000 2.097 155 K HA -0.117 4.203 4.320 -0.000 0.000 0.205 155 K C 1.687 178.360 176.600 0.122 0.000 1.050 155 K CA 1.710 58.054 56.287 0.095 0.000 0.938 155 K CB -0.808 31.671 32.500 -0.035 0.000 0.718 155 K HN 0.263 nan 8.250 nan 0.000 0.442 156 D N 0.216 120.662 120.400 0.076 0.000 2.097 156 D HA -0.108 4.532 4.640 -0.000 0.000 0.197 156 D C 1.866 178.136 176.300 -0.050 0.000 0.984 156 D CA 1.183 55.188 54.000 0.008 0.000 0.826 156 D CB -0.444 40.332 40.800 -0.041 0.000 0.973 156 D HN 0.238 nan 8.370 nan 0.000 0.460 157 Y N 1.420 121.679 120.300 -0.068 0.000 2.207 157 Y HA -0.199 4.350 4.550 -0.000 0.000 0.287 157 Y C 2.484 178.460 175.900 0.126 0.000 1.156 157 Y CA 1.330 59.407 58.100 -0.038 0.000 1.182 157 Y CB -0.435 37.904 38.460 -0.202 0.000 0.979 157 Y HN -0.058 nan 8.280 nan 0.000 0.521 158 A N -0.484 122.529 122.820 0.320 0.000 1.930 158 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 158 A C 2.141 180.048 177.584 0.537 0.000 1.175 158 A CA 1.606 53.891 52.037 0.413 0.000 0.627 158 A CB -0.930 18.276 19.000 0.344 0.000 0.815 158 A HN 0.442 nan 8.150 nan 0.000 0.443 159 L N -0.711 120.772 121.223 0.434 0.000 2.044 159 L HA -0.101 4.239 4.340 -0.000 0.000 0.205 159 L C 2.399 179.382 176.870 0.189 0.000 1.075 159 L CA 2.651 57.716 54.840 0.376 0.000 0.747 159 L CB -0.810 41.371 42.059 0.204 0.000 0.903 159 L HN 0.402 nan 8.230 nan 0.000 0.435 160 Q N -0.083 119.778 119.800 0.102 0.000 2.030 160 Q HA -0.188 4.152 4.340 -0.000 0.000 0.204 160 Q C 2.416 178.432 176.000 0.027 0.000 0.986 160 Q CA 2.597 58.416 55.803 0.027 0.000 0.843 160 Q CB -0.471 28.243 28.738 -0.040 0.000 0.904 160 Q HN 0.765 nan 8.270 nan 0.000 0.420 161 S N -1.688 114.076 115.700 0.106 0.000 2.387 161 S HA 0.013 4.483 4.470 -0.000 0.000 0.226 161 S C 2.024 176.479 174.600 -0.241 0.000 1.026 161 S CA 0.830 59.072 58.200 0.070 0.000 0.972 161 S CB -0.707 62.693 63.200 0.332 0.000 0.814 161 S HN 0.460 nan 8.310 nan 0.000 0.477 162 G N 1.143 109.767 108.800 -0.293 0.000 2.464 162 G HA2 0.259 4.218 3.960 -0.000 0.000 0.217 162 G HA3 0.259 4.218 3.960 -0.000 0.000 0.217 162 G C 1.623 176.183 174.900 -0.566 0.000 1.138 162 G CA 0.490 44.976 45.100 -1.023 0.000 0.793 162 G HN 0.722 nan 8.290 nan 0.000 0.539 163 A N 1.024 123.723 122.820 -0.202 0.000 1.948 163 A HA 0.078 4.397 4.320 -0.000 0.000 0.220 163 A C 2.528 179.955 177.584 -0.261 0.000 1.177 163 A CA 1.985 53.920 52.037 -0.170 0.000 0.636 163 A CB -0.895 18.064 19.000 -0.069 0.000 0.815 163 A HN 0.547 nan 8.150 nan 0.000 0.449 164 G N -0.947 107.693 108.800 -0.266 0.000 2.882 164 G HA2 0.242 4.202 3.960 -0.000 0.000 0.206 164 G HA3 0.242 4.202 3.960 -0.000 0.000 0.206 164 G C 0.921 175.640 174.900 -0.302 0.000 1.155 164 G CA 1.006 45.964 45.100 -0.236 0.000 0.800 164 G HN 0.833 nan 8.290 nan 0.000 0.524 165 L N -3.578 117.369 121.223 -0.460 0.000 3.174 165 L HA 0.705 5.045 4.340 -0.000 0.000 0.283 165 L C 1.086 177.571 176.870 -0.642 0.000 1.187 165 L CA -0.195 54.358 54.840 -0.479 0.000 1.018 165 L CB -0.183 41.610 42.059 -0.443 0.000 1.433 165 L HN -0.032 nan 8.230 nan 0.000 0.593 166 A N 0.000 122.280 122.820 -0.900 0.000 2.254 166 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 166 A CA 0.000 51.499 52.037 -0.897 0.000 0.836 166 A CB 0.000 18.345 19.000 -1.092 0.000 0.831 166 A HN 0.000 nan 8.150 nan 0.000 0.486