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 1c1l_1_A DATA FIRST_RESID 2 DATA SEQUENCE GGLQVKNFDF TVGKFLTVGG FINNSPQRFS VNVGESMNSL SLHLDHRFNY DATA SEQUENCE GADQNTIVMN STLKGDNGWE TEQRSTNFTL SAGQYFEITL SYDINKFYID DATA SEQUENCE ILDGPNLEFP NRYSKEFLPF LSLAGDARLT LVKLE 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.909 3.960 -0.086 0.000 0.244 2 G C 0.000 174.939 174.900 0.065 0.000 0.946 2 G CA 0.000 45.132 45.100 0.054 0.000 0.502 3 G N -0.950 107.880 108.800 0.050 0.000 2.603 3 G HA2 0.420 4.329 3.960 -0.086 0.000 0.686 3 G HA3 0.420 4.329 3.960 -0.086 0.000 0.686 3 G C -1.529 173.391 174.900 0.033 0.000 1.286 3 G CA -0.103 45.023 45.100 0.043 0.000 0.871 3 G HN 1.988 nan 8.290 nan 0.000 0.568 4 L N -0.415 120.822 121.223 0.023 0.000 2.409 4 L HA 0.813 5.102 4.340 -0.086 0.000 0.272 4 L C -0.138 176.743 176.870 0.019 0.000 0.980 4 L CA -0.844 54.004 54.840 0.014 0.000 0.826 4 L CB 2.047 44.104 42.059 -0.003 0.000 1.268 4 L HN 0.903 nan 8.230 nan 0.000 0.407 5 Q N 3.430 123.245 119.800 0.025 0.000 2.337 5 Q HA 0.463 4.752 4.340 -0.086 0.000 0.255 5 Q C -1.520 174.480 176.000 -0.001 0.000 0.997 5 Q CA -0.134 55.692 55.803 0.038 0.000 0.925 5 Q CB 1.097 29.866 28.738 0.052 0.000 1.212 5 Q HN 0.516 nan 8.270 nan 0.000 0.436 6 V N 6.612 126.517 119.914 -0.015 0.000 2.288 6 V HA 0.150 4.219 4.120 -0.086 0.000 0.266 6 V C 1.306 177.372 176.094 -0.048 0.000 1.048 6 V CA -0.442 61.783 62.300 -0.125 0.000 0.842 6 V CB 0.891 32.534 31.823 -0.299 0.000 1.064 6 V HN 0.909 nan 8.190 nan 0.000 0.472 7 K N 3.904 124.285 120.400 -0.031 0.000 2.103 7 K HA -0.208 4.060 4.320 -0.086 0.000 0.207 7 K C 1.366 178.006 176.600 0.067 0.000 1.048 7 K CA 2.191 58.497 56.287 0.031 0.000 0.930 7 K CB 0.160 32.668 32.500 0.014 0.000 0.716 7 K HN 0.692 nan 8.250 nan 0.000 0.444 8 N N -0.556 118.154 118.700 0.017 0.000 2.457 8 N HA -0.047 4.642 4.740 -0.086 0.000 0.180 8 N C -0.465 175.247 175.510 0.337 0.000 1.050 8 N CA 0.438 53.555 53.050 0.112 0.000 0.906 8 N CB 0.159 38.679 38.487 0.055 0.000 0.968 8 N HN 0.002 nan 8.380 nan 0.000 0.445 9 F N 1.755 121.777 119.950 0.120 0.000 2.377 9 F HA 0.252 4.732 4.527 -0.077 0.000 0.360 9 F C -0.022 175.927 175.800 0.248 0.000 1.147 9 F CA -1.524 56.567 58.000 0.152 0.000 1.170 9 F CB 0.002 39.068 39.000 0.110 0.000 1.339 9 F HN -0.116 nan 8.300 nan 0.000 0.552 10 D N 3.952 124.617 120.400 0.442 0.000 2.443 10 D HA 0.031 4.619 4.640 -0.086 0.000 0.221 10 D C -0.283 176.334 176.300 0.529 0.000 1.097 10 D CA -0.227 54.099 54.000 0.544 0.000 0.865 10 D CB 0.952 41.969 40.800 0.362 0.000 1.034 10 D HN 0.126 nan 8.370 nan 0.000 0.511 11 F N 3.931 124.068 119.950 0.313 0.000 2.566 11 F HA 0.135 4.606 4.527 -0.094 0.000 0.349 11 F C 0.450 176.425 175.800 0.293 0.000 1.245 11 F CA -0.900 57.216 58.000 0.193 0.000 1.169 11 F CB -0.596 38.471 39.000 0.112 0.000 1.470 11 F HN 0.036 nan 8.300 nan 0.000 0.634 12 T N 1.002 115.672 114.554 0.193 0.000 2.937 12 T HA 0.579 4.878 4.350 -0.086 0.000 0.283 12 T C -0.050 174.361 174.700 -0.480 0.000 1.012 12 T CA -0.947 61.161 62.100 0.013 0.000 0.997 12 T CB 1.175 70.112 68.868 0.115 0.000 1.136 12 T HN 0.088 nan 8.240 nan 0.000 0.551 13 V N 1.661 121.198 119.914 -0.629 0.000 2.644 13 V HA 0.371 4.440 4.120 -0.086 0.000 0.305 13 V C 1.787 177.616 176.094 -0.443 0.000 1.053 13 V CA 1.809 63.629 62.300 -0.799 0.000 1.186 13 V CB -0.169 31.366 31.823 -0.479 0.000 0.895 13 V HN 1.463 nan 8.190 nan 0.000 0.490 14 G N 3.903 112.423 108.800 -0.466 0.000 2.213 14 G HA2 -0.184 3.725 3.960 -0.086 0.000 0.236 14 G HA3 -0.184 3.725 3.960 -0.086 0.000 0.236 14 G C 0.260 175.009 174.900 -0.252 0.000 0.991 14 G CA -0.097 44.833 45.100 -0.284 0.000 0.629 14 G HN 0.543 nan 8.290 nan 0.000 0.517 15 K N -0.101 120.180 120.400 -0.199 0.000 2.098 15 K HA 0.677 4.946 4.320 -0.086 0.000 0.257 15 K C -0.679 175.847 176.600 -0.124 0.000 0.999 15 K CA -0.473 55.825 56.287 0.018 0.000 0.924 15 K CB 0.668 33.292 32.500 0.207 0.000 1.028 15 K HN 0.100 nan 8.250 nan 0.000 0.466 16 F N 1.530 121.560 119.950 0.133 0.000 2.427 16 F HA 0.265 4.783 4.527 -0.014 0.000 0.348 16 F C -0.027 175.723 175.800 -0.083 0.000 1.125 16 F CA -1.025 57.028 58.000 0.088 0.000 0.989 16 F CB 1.075 40.094 39.000 0.031 0.000 1.165 16 F HN 0.169 nan 8.300 nan 0.000 0.442 17 L N 3.987 125.120 121.223 -0.150 0.000 2.257 17 L HA 0.580 4.868 4.340 -0.086 0.000 0.290 17 L C -0.235 176.522 176.870 -0.188 0.000 1.044 17 L CA 0.283 54.866 54.840 -0.428 0.000 0.810 17 L CB 0.957 42.338 42.059 -1.131 0.000 1.193 17 L HN 0.503 nan 8.230 nan 0.000 0.425 18 T N 5.102 119.576 114.554 -0.133 0.000 2.794 18 T HA 0.601 4.900 4.350 -0.086 0.000 0.280 18 T C -0.544 174.104 174.700 -0.087 0.000 0.987 18 T CA -0.421 61.639 62.100 -0.066 0.000 0.993 18 T CB 1.315 70.161 68.868 -0.037 0.000 0.939 18 T HN 0.515 nan 8.240 nan 0.000 0.449 19 V N 0.921 120.797 119.914 -0.064 0.000 2.513 19 V HA 1.038 5.106 4.120 -0.086 0.000 0.299 19 V C 0.206 176.169 176.094 -0.219 0.000 1.035 19 V CA -0.716 61.541 62.300 -0.072 0.000 0.889 19 V CB 1.381 33.223 31.823 0.031 0.000 0.988 19 V HN 0.962 nan 8.190 nan 0.000 0.440 20 G N 1.051 109.626 108.800 -0.375 0.000 2.574 20 G HA2 0.940 4.849 3.960 -0.086 0.000 0.299 20 G HA3 0.940 4.849 3.960 -0.086 0.000 0.299 20 G C -0.363 173.958 174.900 -0.964 0.000 1.298 20 G CA -0.289 44.321 45.100 -0.817 0.000 0.952 20 G HN 1.581 nan 8.290 nan 0.000 0.477 21 G N -1.189 106.632 108.800 -1.631 0.000 2.335 21 G HA2 0.503 4.411 3.960 -0.086 0.000 0.291 21 G HA3 0.503 4.411 3.960 -0.086 0.000 0.291 21 G C -2.058 172.216 174.900 -1.044 0.000 1.261 21 G CA -0.769 43.772 45.100 -0.932 0.000 0.871 21 G HN 0.584 nan 8.290 nan 0.000 0.491 22 F N 0.239 120.123 119.950 -0.110 0.000 2.529 22 F HA 0.636 5.113 4.527 -0.083 0.000 0.320 22 F C 0.531 176.320 175.800 -0.018 0.000 1.118 22 F CA -0.609 57.393 58.000 0.002 0.000 0.915 22 F CB 2.077 41.085 39.000 0.013 0.000 1.161 22 F HN 0.255 nan 8.300 nan 0.000 0.445 23 I N 3.396 124.003 120.570 0.062 0.000 2.519 23 I HA 0.120 4.238 4.170 -0.086 0.000 0.287 23 I C 0.199 176.254 176.117 -0.103 0.000 1.047 23 I CA -0.455 60.716 61.300 -0.215 0.000 1.381 23 I CB 0.382 38.201 38.000 -0.302 0.000 1.417 23 I HN 0.516 nan 8.210 nan 0.000 0.540 24 N N 4.416 123.030 118.700 -0.144 0.000 2.381 24 N HA 0.062 4.750 4.740 -0.086 0.000 0.241 24 N C -0.432 175.006 175.510 -0.121 0.000 1.279 24 N CA -0.004 52.990 53.050 -0.094 0.000 0.896 24 N CB 0.069 38.507 38.487 -0.081 0.000 1.118 24 N HN 0.526 nan 8.380 nan 0.000 0.438 25 N N -0.484 118.171 118.700 -0.075 0.000 2.444 25 N HA 0.081 4.769 4.740 -0.086 0.000 0.255 25 N C -0.134 175.328 175.510 -0.080 0.000 1.255 25 N CA -0.145 52.862 53.050 -0.071 0.000 0.933 25 N CB 0.368 38.831 38.487 -0.039 0.000 1.143 25 N HN 0.334 nan 8.380 nan 0.000 0.453 26 S N -0.435 115.221 115.700 -0.073 0.000 3.559 26 S HA -0.112 4.306 4.470 -0.086 0.000 0.369 26 S C -2.298 172.260 174.600 -0.069 0.000 0.987 26 S CA 0.072 58.240 58.200 -0.052 0.000 1.187 26 S CB -1.812 61.375 63.200 -0.022 0.000 0.914 26 S HN 0.585 nan 8.310 nan 0.000 0.480 27 P HA 0.219 nan 4.420 nan 0.000 0.277 27 P C 0.657 177.959 177.300 0.003 0.000 1.240 27 P CA -0.428 62.577 63.100 -0.158 0.000 0.798 27 P CB 0.967 32.387 31.700 -0.467 0.000 0.979 28 Q N 2.056 121.913 119.800 0.094 0.000 2.159 28 Q HA 0.031 4.319 4.340 -0.086 0.000 0.194 28 Q C 0.484 176.650 176.000 0.276 0.000 0.968 28 Q CA 0.690 56.612 55.803 0.199 0.000 0.837 28 Q CB 0.373 29.230 28.738 0.197 0.000 0.920 28 Q HN 0.561 nan 8.270 nan 0.000 0.485 29 R N -1.404 119.229 120.500 0.222 0.000 2.728 29 R HA 0.410 4.699 4.340 -0.086 0.000 0.274 29 R C -1.618 174.835 176.300 0.255 0.000 1.032 29 R CA -0.790 55.461 56.100 0.250 0.000 0.866 29 R CB 0.562 30.791 30.300 -0.117 0.000 1.263 29 R HN 0.106 nan 8.270 nan 0.000 0.475 30 F N -0.632 119.357 119.950 0.065 0.000 2.631 30 F HA 0.783 5.258 4.527 -0.088 0.000 0.308 30 F C -1.463 174.276 175.800 -0.100 0.000 1.097 30 F CA -0.686 57.297 58.000 -0.029 0.000 0.952 30 F CB 2.179 41.143 39.000 -0.061 0.000 1.307 30 F HN 0.817 nan 8.300 nan 0.000 0.450 31 S N 1.302 116.873 115.700 -0.215 0.000 2.568 31 S HA 0.862 5.281 4.470 -0.086 0.000 0.293 31 S C -1.525 172.998 174.600 -0.129 0.000 1.089 31 S CA -0.835 57.132 58.200 -0.388 0.000 0.945 31 S CB 1.704 64.656 63.200 -0.413 0.000 1.077 31 S HN 0.780 nan 8.310 nan 0.000 0.485 32 V N 2.783 122.575 119.914 -0.205 0.000 2.398 32 V HA 0.495 4.563 4.120 -0.086 0.000 0.286 32 V C -0.636 175.419 176.094 -0.065 0.000 1.026 32 V CA -0.685 61.583 62.300 -0.053 0.000 0.868 32 V CB 1.115 32.914 31.823 -0.040 0.000 0.982 32 V HN 0.916 nan 8.190 nan 0.000 0.443 33 N N 3.798 122.516 118.700 0.029 0.000 2.399 33 N HA 0.593 5.282 4.740 -0.086 0.000 0.284 33 N C -0.965 174.603 175.510 0.097 0.000 1.025 33 N CA -0.288 52.824 53.050 0.103 0.000 0.885 33 N CB 2.737 41.367 38.487 0.238 0.000 1.339 33 N HN 0.534 nan 8.380 nan 0.000 0.487 34 V N -1.206 118.756 119.914 0.079 0.000 2.735 34 V HA 1.055 5.124 4.120 -0.086 0.000 0.310 34 V C 0.436 176.618 176.094 0.148 0.000 1.061 34 V CA -0.457 61.919 62.300 0.126 0.000 0.913 34 V CB 1.320 33.225 31.823 0.138 0.000 1.005 34 V HN 0.830 nan 8.190 nan 0.000 0.428 35 G N 2.837 111.771 108.800 0.223 0.000 2.498 35 G HA2 0.280 4.189 3.960 -0.086 0.000 0.181 35 G HA3 0.280 4.189 3.960 -0.086 0.000 0.181 35 G C -0.247 174.740 174.900 0.146 0.000 1.169 35 G CA 0.205 45.396 45.100 0.152 0.000 0.992 35 G HN 0.600 nan 8.290 nan 0.000 0.490 36 E N -0.442 119.783 120.200 0.042 0.000 2.307 36 E HA 0.309 4.607 4.350 -0.086 0.000 0.195 36 E C 0.792 177.284 176.600 -0.181 0.000 0.975 36 E CA 0.953 57.348 56.400 -0.010 0.000 0.878 36 E CB 0.577 30.250 29.700 -0.044 0.000 0.845 36 E HN 0.622 nan 8.360 nan 0.000 0.488 37 S N -1.458 113.968 115.700 -0.457 0.000 2.636 37 S HA 0.205 4.623 4.470 -0.086 0.000 0.266 37 S C 0.427 174.451 174.600 -0.960 0.000 1.147 37 S CA -0.756 56.815 58.200 -1.048 0.000 0.815 37 S CB 0.381 63.267 63.200 -0.524 0.000 1.119 37 S HN -0.032 nan 8.310 nan 0.000 0.470 38 M N 1.487 120.549 119.600 -0.898 0.000 2.267 38 M HA -0.059 4.370 4.480 -0.086 0.000 0.263 38 M C 1.702 177.882 176.300 -0.199 0.000 1.063 38 M CA 1.493 56.630 55.300 -0.272 0.000 1.090 38 M CB -0.741 31.802 32.600 -0.097 0.000 1.392 38 M HN 0.659 nan 8.290 nan 0.000 0.422 39 N N -0.607 117.941 118.700 -0.255 0.000 2.424 39 N HA 0.007 4.696 4.740 -0.086 0.000 0.178 39 N C -0.016 175.345 175.510 -0.248 0.000 1.060 39 N CA 0.183 53.091 53.050 -0.236 0.000 0.901 39 N CB 0.519 38.883 38.487 -0.205 0.000 0.979 39 N HN 0.041 nan 8.380 nan 0.000 0.451 40 S N 1.031 116.596 115.700 -0.225 0.000 2.664 40 S HA 0.448 4.867 4.470 -0.086 0.000 0.262 40 S C -1.008 173.531 174.600 -0.103 0.000 1.229 40 S CA -0.560 57.522 58.200 -0.196 0.000 1.151 40 S CB 0.051 63.131 63.200 -0.201 0.000 1.054 40 S HN 0.066 nan 8.310 nan 0.000 0.483 41 L N 3.485 124.687 121.223 -0.036 0.000 2.333 41 L HA 0.495 4.783 4.340 -0.086 0.000 0.280 41 L C 1.086 178.078 176.870 0.204 0.000 1.004 41 L CA -0.577 54.313 54.840 0.083 0.000 0.820 41 L CB 1.992 44.112 42.059 0.101 0.000 1.247 41 L HN 0.478 nan 8.230 nan 0.000 0.416 42 S N 2.547 118.358 115.700 0.184 0.000 2.436 42 S HA 0.109 4.527 4.470 -0.086 0.000 0.228 42 S C 0.087 174.621 174.600 -0.109 0.000 1.014 42 S CA 0.554 58.865 58.200 0.186 0.000 0.950 42 S CB 0.058 63.389 63.200 0.219 0.000 0.784 42 S HN 0.409 nan 8.310 nan 0.000 0.504 43 L N 1.046 122.124 121.223 -0.243 0.000 2.505 43 L HA 0.515 4.803 4.340 -0.086 0.000 0.266 43 L C -1.418 175.348 176.870 -0.175 0.000 0.954 43 L CA -0.551 54.029 54.840 -0.432 0.000 0.852 43 L CB 1.783 43.323 42.059 -0.864 0.000 1.282 43 L HN 0.094 nan 8.230 nan 0.000 0.403 44 H N 4.708 123.617 119.070 -0.268 0.000 2.587 44 H HA 0.658 5.163 4.556 -0.085 0.000 0.325 44 H C -1.750 173.373 175.328 -0.342 0.000 1.012 44 H CA -0.551 55.399 56.048 -0.163 0.000 1.213 44 H CB 1.528 31.311 29.762 0.035 0.000 1.431 44 H HN 0.656 nan 8.280 nan 0.000 0.492 45 L N 5.216 126.084 121.223 -0.591 0.000 2.324 45 L HA 0.380 4.668 4.340 -0.086 0.000 0.274 45 L C -1.207 175.224 176.870 -0.731 0.000 1.012 45 L CA -0.415 54.068 54.840 -0.595 0.000 0.859 45 L CB 1.001 42.819 42.059 -0.402 0.000 1.224 45 L HN 0.687 nan 8.230 nan 0.000 0.429 46 D N 2.435 122.360 120.400 -0.792 0.000 2.349 46 D HA 0.290 4.878 4.640 -0.086 0.000 0.232 46 D C -0.981 174.954 176.300 -0.609 0.000 1.071 46 D CA -0.107 53.458 54.000 -0.724 0.000 0.832 46 D CB 0.629 41.038 40.800 -0.651 0.000 1.086 46 D HN 0.512 nan 8.370 nan 0.000 0.504 47 H N 2.647 121.319 119.070 -0.664 0.000 2.640 47 H HA 0.384 4.888 4.556 -0.087 0.000 0.297 47 H C -0.062 175.156 175.328 -0.184 0.000 1.073 47 H CA -0.267 55.515 56.048 -0.444 0.000 1.305 47 H CB 0.577 29.909 29.762 -0.716 0.000 1.404 47 H HN 0.048 nan 8.280 nan 0.000 0.459 48 R N 3.991 124.470 120.500 -0.035 0.000 2.215 48 R HA 0.168 4.457 4.340 -0.086 0.000 0.336 48 R C -0.095 176.111 176.300 -0.157 0.000 0.996 48 R CA -0.274 55.801 56.100 -0.041 0.000 0.847 48 R CB 0.608 30.850 30.300 -0.097 0.000 1.127 48 R HN 0.547 nan 8.270 nan 0.000 0.465 49 F N 0.874 120.858 119.950 0.056 0.000 2.092 49 F HA 0.008 4.483 4.527 -0.087 0.000 0.286 49 F C 1.221 176.986 175.800 -0.058 0.000 1.116 49 F CA 0.657 58.639 58.000 -0.031 0.000 1.185 49 F CB 0.109 39.179 39.000 0.117 0.000 1.034 49 F HN 0.376 nan 8.300 nan 0.000 0.479 50 N N -0.966 117.891 118.700 0.261 0.000 2.690 50 N HA 0.073 4.762 4.740 -0.086 0.000 0.255 50 N C -1.977 173.666 175.510 0.221 0.000 1.195 50 N CA -0.321 52.825 53.050 0.160 0.000 0.790 50 N CB 0.095 38.662 38.487 0.133 0.000 1.216 50 N HN 0.170 nan 8.380 nan 0.000 0.528 51 Y N 3.645 123.951 120.300 0.010 0.000 2.592 51 Y HA 0.488 4.987 4.550 -0.085 0.000 0.354 51 Y C 0.953 176.842 175.900 -0.018 0.000 1.063 51 Y CA 0.230 58.333 58.100 0.005 0.000 1.205 51 Y CB 0.270 38.733 38.460 0.004 0.000 1.106 51 Y HN 0.685 nan 8.280 nan 0.000 0.649 52 G N 2.546 111.238 108.800 -0.179 0.000 2.629 52 G HA2 -0.442 3.466 3.960 -0.086 0.000 0.313 52 G HA3 -0.442 3.466 3.960 -0.086 0.000 0.313 52 G C 1.352 176.187 174.900 -0.109 0.000 1.217 52 G CA 0.928 45.914 45.100 -0.190 0.000 0.994 52 G HN 1.271 nan 8.290 nan 0.000 0.549 53 A N -0.394 122.358 122.820 -0.113 0.000 2.015 53 A HA 0.210 4.478 4.320 -0.086 0.000 0.219 53 A C 1.103 178.659 177.584 -0.047 0.000 1.163 53 A CA 1.989 53.985 52.037 -0.068 0.000 0.646 53 A CB -0.230 18.732 19.000 -0.063 0.000 0.806 53 A HN 0.579 nan 8.150 nan 0.000 0.448 54 D N 1.569 121.958 120.400 -0.019 0.000 2.336 54 D HA 0.319 4.907 4.640 -0.086 0.000 0.249 54 D C -0.374 175.913 176.300 -0.021 0.000 1.213 54 D CA 0.383 54.385 54.000 0.002 0.000 0.870 54 D CB 0.720 41.580 40.800 0.100 0.000 1.076 54 D HN 0.215 nan 8.370 nan 0.000 0.483 55 Q N 1.868 121.608 119.800 -0.100 0.000 2.325 55 Q HA 0.206 4.494 4.340 -0.086 0.000 0.270 55 Q C -0.208 175.590 176.000 -0.337 0.000 1.020 55 Q CA -0.669 55.039 55.803 -0.159 0.000 0.785 55 Q CB 1.536 30.206 28.738 -0.113 0.000 1.259 55 Q HN 0.273 nan 8.270 nan 0.000 0.452 56 N N 1.109 119.421 118.700 -0.648 0.000 2.699 56 N HA -0.138 4.551 4.740 -0.086 0.000 0.256 56 N C -1.114 173.852 175.510 -0.907 0.000 0.993 56 N CA 1.074 53.258 53.050 -1.443 0.000 0.759 56 N CB -0.876 36.980 38.487 -1.051 0.000 0.906 56 N HN 0.461 nan 8.380 nan 0.000 0.541 57 T N 0.431 114.671 114.554 -0.523 0.000 2.841 57 T HA 0.634 4.933 4.350 -0.086 0.000 0.283 57 T C 0.829 175.495 174.700 -0.056 0.000 1.000 57 T CA -0.547 61.457 62.100 -0.160 0.000 0.977 57 T CB 1.836 70.624 68.868 -0.133 0.000 0.979 57 T HN 0.082 nan 8.240 nan 0.000 0.446 58 I N 2.658 123.176 120.570 -0.086 0.000 2.331 58 I HA 0.471 4.589 4.170 -0.086 0.000 0.292 58 I C -0.530 175.432 176.117 -0.259 0.000 0.998 58 I CA -0.821 60.287 61.300 -0.319 0.000 1.267 58 I CB 1.410 39.154 38.000 -0.427 0.000 1.386 58 I HN 0.234 nan 8.210 nan 0.000 0.476 59 V N 7.417 127.142 119.914 -0.316 0.000 2.487 59 V HA 0.480 4.549 4.120 -0.086 0.000 0.298 59 V C -0.095 175.800 176.094 -0.331 0.000 1.028 59 V CA -0.517 61.631 62.300 -0.253 0.000 0.860 59 V CB 1.809 33.500 31.823 -0.220 0.000 0.991 59 V HN 0.655 nan 8.190 nan 0.000 0.427 60 M N 4.653 124.080 119.600 -0.289 0.000 2.383 60 M HA 0.592 5.020 4.480 -0.086 0.000 0.325 60 M C -0.514 175.576 176.300 -0.351 0.000 1.092 60 M CA -0.283 54.727 55.300 -0.484 0.000 0.961 60 M CB 2.082 34.293 32.600 -0.648 0.000 1.672 60 M HN 0.686 nan 8.290 nan 0.000 0.438 61 N N 0.082 118.555 118.700 -0.379 0.000 3.308 61 N HA 0.588 5.277 4.740 -0.086 0.000 0.276 61 N C -1.891 173.717 175.510 0.162 0.000 1.533 61 N CA -0.372 52.716 53.050 0.064 0.000 0.878 61 N CB 2.064 40.642 38.487 0.151 0.000 1.566 61 N HN 0.750 nan 8.380 nan 0.000 0.546 62 S N -1.385 114.557 115.700 0.403 0.000 2.651 62 S HA 0.818 5.237 4.470 -0.086 0.000 0.279 62 S C -1.137 173.656 174.600 0.321 0.000 1.148 62 S CA -0.516 57.907 58.200 0.372 0.000 0.837 62 S CB 1.993 65.404 63.200 0.351 0.000 1.138 62 S HN 0.620 nan 8.310 nan 0.000 0.478 63 T N 0.291 114.922 114.554 0.128 0.000 3.012 63 T HA 0.497 4.795 4.350 -0.086 0.000 0.330 63 T C -0.528 174.069 174.700 -0.173 0.000 1.321 63 T CA -0.668 61.340 62.100 -0.154 0.000 1.067 63 T CB 1.064 69.468 68.868 -0.774 0.000 1.235 63 T HN 0.634 nan 8.240 nan 0.000 0.479 64 L N 2.887 123.979 121.223 -0.217 0.000 2.616 64 L HA 0.445 4.733 4.340 -0.086 0.000 0.229 64 L C 1.249 177.967 176.870 -0.253 0.000 1.110 64 L CA 0.160 54.822 54.840 -0.295 0.000 0.884 64 L CB 0.133 41.998 42.059 -0.323 0.000 1.115 64 L HN 0.505 nan 8.230 nan 0.000 0.481 65 K N 0.388 120.624 120.400 -0.273 0.000 3.165 65 K HA 0.329 4.597 4.320 -0.086 0.000 0.206 65 K C 0.593 177.005 176.600 -0.314 0.000 1.123 65 K CA 0.247 56.387 56.287 -0.245 0.000 0.978 65 K CB 1.424 33.812 32.500 -0.185 0.000 0.749 65 K HN 0.163 nan 8.250 nan 0.000 0.454 66 G N 2.219 110.784 108.800 -0.392 0.000 2.596 66 G HA2 -0.410 3.499 3.960 -0.086 0.000 0.295 66 G HA3 -0.410 3.499 3.960 -0.086 0.000 0.295 66 G C 0.535 175.031 174.900 -0.674 0.000 1.240 66 G CA 0.756 45.593 45.100 -0.438 0.000 0.985 66 G HN 0.466 nan 8.290 nan 0.000 0.555 67 D N 0.687 120.859 120.400 -0.379 0.000 2.350 67 D HA 0.006 4.595 4.640 -0.086 0.000 0.216 67 D C 1.816 177.989 176.300 -0.212 0.000 0.968 67 D CA 1.211 55.075 54.000 -0.226 0.000 0.894 67 D CB -0.125 40.712 40.800 0.062 0.000 0.909 67 D HN 0.302 nan 8.370 nan 0.000 0.520 68 N N -0.748 117.812 118.700 -0.234 0.000 2.235 68 N HA 0.159 4.847 4.740 -0.086 0.000 0.209 68 N C 0.877 176.289 175.510 -0.164 0.000 1.122 68 N CA 0.215 53.189 53.050 -0.127 0.000 0.845 68 N CB 1.328 39.767 38.487 -0.080 0.000 1.004 68 N HN 0.146 nan 8.380 nan 0.000 0.499 69 G N -0.760 107.841 108.800 -0.332 0.000 3.839 69 G HA2 0.095 4.004 3.960 -0.086 0.000 0.286 69 G HA3 0.095 4.004 3.960 -0.086 0.000 0.286 69 G C -0.395 174.403 174.900 -0.170 0.000 1.005 69 G CA -0.479 44.486 45.100 -0.226 0.000 0.824 69 G HN 0.097 nan 8.290 nan 0.000 0.489 70 W N 1.958 123.250 121.300 -0.012 0.000 2.295 70 W HA 0.332 4.940 4.660 -0.087 0.000 0.335 70 W C 0.916 177.451 176.519 0.025 0.000 1.351 70 W CA -0.450 56.891 57.345 -0.007 0.000 1.273 70 W CB 0.855 30.295 29.460 -0.034 0.000 1.214 70 W HN 0.141 nan 8.180 nan 0.000 0.563 71 E N 0.844 121.237 120.200 0.323 0.000 3.341 71 E HA 0.233 4.531 4.350 -0.086 0.000 0.310 71 E C -0.246 176.460 176.600 0.178 0.000 0.616 71 E CA -0.785 55.739 56.400 0.206 0.000 2.067 71 E CB 0.034 29.848 29.700 0.191 0.000 2.001 71 E HN 0.117 nan 8.360 nan 0.000 0.503 72 T N 2.342 116.977 114.554 0.134 0.000 2.769 72 T HA 0.063 4.361 4.350 -0.086 0.000 0.293 72 T C -0.264 174.521 174.700 0.142 0.000 0.931 72 T CA 0.169 62.332 62.100 0.105 0.000 1.139 72 T CB 0.089 68.992 68.868 0.059 0.000 0.881 72 T HN 0.184 nan 8.240 nan 0.000 0.532 73 E N 3.039 123.300 120.200 0.102 0.000 2.373 73 E HA 0.124 4.423 4.350 -0.086 0.000 0.267 73 E C 0.106 176.763 176.600 0.095 0.000 1.032 73 E CA -0.178 56.273 56.400 0.085 0.000 0.889 73 E CB 0.714 30.422 29.700 0.013 0.000 0.984 73 E HN 0.540 nan 8.360 nan 0.000 0.425 74 Q N 2.493 122.370 119.800 0.129 0.000 2.331 74 Q HA 0.412 4.701 4.340 -0.086 0.000 0.267 74 Q C -0.581 175.429 176.000 0.017 0.000 1.006 74 Q CA -0.498 55.368 55.803 0.105 0.000 0.818 74 Q CB 2.107 30.979 28.738 0.225 0.000 1.276 74 Q HN 0.286 nan 8.270 nan 0.000 0.450 75 R N 0.682 121.178 120.500 -0.007 0.000 2.778 75 R HA 0.677 4.965 4.340 -0.086 0.000 0.277 75 R C -0.849 175.428 176.300 -0.038 0.000 0.977 75 R CA -0.558 55.514 56.100 -0.046 0.000 0.950 75 R CB 2.240 32.514 30.300 -0.042 0.000 1.165 75 R HN 0.474 nan 8.270 nan 0.000 0.474 76 S N -0.547 115.118 115.700 -0.058 0.000 2.540 76 S HA 0.274 4.693 4.470 -0.086 0.000 0.275 76 S C -0.129 174.458 174.600 -0.022 0.000 1.123 76 S CA -0.641 57.537 58.200 -0.036 0.000 0.907 76 S CB 1.586 64.759 63.200 -0.044 0.000 1.081 76 S HN 0.698 nan 8.310 nan 0.000 0.476 77 T N 0.476 115.028 114.554 -0.003 0.000 3.215 77 T HA 0.286 4.584 4.350 -0.086 0.000 0.271 77 T C 0.167 174.903 174.700 0.060 0.000 1.012 77 T CA -0.377 61.731 62.100 0.014 0.000 0.899 77 T CB -0.490 68.366 68.868 -0.020 0.000 1.089 77 T HN 0.385 nan 8.240 nan 0.000 0.552 78 N N 1.737 120.471 118.700 0.057 0.000 2.968 78 N HA 0.217 4.906 4.740 -0.086 0.000 0.271 78 N C -1.479 174.092 175.510 0.101 0.000 1.174 78 N CA -1.065 52.023 53.050 0.064 0.000 1.096 78 N CB -0.688 37.819 38.487 0.032 0.000 1.403 78 N HN 0.453 nan 8.380 nan 0.000 0.522 79 F N 1.441 121.364 119.950 -0.045 0.000 2.404 79 F HA 0.295 4.772 4.527 -0.083 0.000 0.354 79 F C 1.354 177.148 175.800 -0.010 0.000 1.122 79 F CA -0.364 57.608 58.000 -0.048 0.000 1.080 79 F CB 1.176 40.112 39.000 -0.106 0.000 1.131 79 F HN 0.271 nan 8.300 nan 0.000 0.471 80 T N 3.270 117.765 114.554 -0.099 0.000 3.043 80 T HA 0.367 4.666 4.350 -0.086 0.000 0.272 80 T C 0.407 175.080 174.700 -0.044 0.000 0.990 80 T CA -0.114 61.981 62.100 -0.008 0.000 0.897 80 T CB -0.333 68.530 68.868 -0.009 0.000 1.111 80 T HN 0.347 nan 8.240 nan 0.000 0.529 81 L N 1.861 122.931 121.223 -0.256 0.000 2.439 81 L HA 0.668 4.956 4.340 -0.086 0.000 0.259 81 L C -0.087 176.958 176.870 0.290 0.000 1.129 81 L CA -0.749 54.047 54.840 -0.073 0.000 0.803 81 L CB 1.225 43.126 42.059 -0.263 0.000 1.161 81 L HN 0.138 nan 8.230 nan 0.000 0.462 82 S N -0.115 115.795 115.700 0.349 0.000 2.549 82 S HA 0.613 5.031 4.470 -0.086 0.000 0.280 82 S C -0.364 174.381 174.600 0.242 0.000 1.109 82 S CA -0.762 57.669 58.200 0.386 0.000 0.905 82 S CB 1.904 65.235 63.200 0.218 0.000 1.081 82 S HN 0.724 nan 8.310 nan 0.000 0.477 83 A N 0.905 123.788 122.820 0.105 0.000 2.561 83 A HA 0.495 4.764 4.320 -0.086 0.000 0.234 83 A C 1.544 179.112 177.584 -0.027 0.000 1.055 83 A CA 0.611 52.561 52.037 -0.145 0.000 0.756 83 A CB -1.101 17.820 19.000 -0.131 0.000 0.986 83 A HN 2.152 nan 8.150 nan 0.000 0.505 84 G N 0.590 109.365 108.800 -0.042 0.000 2.189 84 G HA2 -0.293 3.616 3.960 -0.086 0.000 0.267 84 G HA3 -0.293 3.616 3.960 -0.086 0.000 0.267 84 G C 0.291 175.279 174.900 0.147 0.000 0.975 84 G CA 0.964 46.089 45.100 0.042 0.000 0.644 84 G HN 1.607 nan 8.290 nan 0.000 0.537 85 Q N -0.877 119.010 119.800 0.144 0.000 2.193 85 Q HA 0.685 4.973 4.340 -0.086 0.000 0.246 85 Q C 0.038 176.144 176.000 0.178 0.000 0.959 85 Q CA -1.281 54.638 55.803 0.193 0.000 0.904 85 Q CB 1.168 29.989 28.738 0.138 0.000 1.238 85 Q HN 0.526 nan 8.270 nan 0.000 0.469 86 Y N 2.301 122.570 120.300 -0.050 0.000 2.346 86 Y HA 0.378 4.875 4.550 -0.089 0.000 0.330 86 Y C -1.163 174.589 175.900 -0.247 0.000 1.178 86 Y CA -0.633 57.149 58.100 -0.531 0.000 1.331 86 Y CB 0.481 38.601 38.460 -0.567 0.000 1.253 86 Y HN 0.627 nan 8.280 nan 0.000 0.529 87 F N 1.890 121.149 119.950 -1.151 0.000 2.603 87 F HA 0.790 5.265 4.527 -0.087 0.000 0.317 87 F C -1.542 173.717 175.800 -0.900 0.000 1.066 87 F CA -1.300 56.258 58.000 -0.738 0.000 0.941 87 F CB 1.674 40.410 39.000 -0.439 0.000 1.291 87 F HN 0.442 nan 8.300 nan 0.000 0.472 88 E N 2.184 122.149 120.200 -0.392 0.000 2.308 88 E HA 0.625 4.924 4.350 -0.086 0.000 0.275 88 E C -1.579 175.032 176.600 0.018 0.000 0.890 88 E CA -0.705 55.532 56.400 -0.272 0.000 0.754 88 E CB 3.150 32.756 29.700 -0.157 0.000 1.207 88 E HN 0.653 nan 8.360 nan 0.000 0.426 89 I N 1.798 122.414 120.570 0.076 0.000 2.499 89 I HA 0.302 4.421 4.170 -0.086 0.000 0.288 89 I C -0.586 175.574 176.117 0.071 0.000 1.048 89 I CA -0.533 60.827 61.300 0.100 0.000 1.062 89 I CB 2.353 40.440 38.000 0.143 0.000 1.238 89 I HN 0.346 nan 8.210 nan 0.000 0.426 90 T N 6.953 121.563 114.554 0.093 0.000 2.794 90 T HA 0.660 4.958 4.350 -0.086 0.000 0.280 90 T C -0.335 174.478 174.700 0.188 0.000 0.987 90 T CA -0.472 61.704 62.100 0.127 0.000 0.993 90 T CB 1.042 70.011 68.868 0.169 0.000 0.939 90 T HN 0.259 nan 8.240 nan 0.000 0.449 91 L N 2.959 124.295 121.223 0.189 0.000 2.365 91 L HA 0.782 5.071 4.340 -0.086 0.000 0.273 91 L C 0.201 177.317 176.870 0.410 0.000 1.000 91 L CA -0.805 54.225 54.840 0.316 0.000 0.819 91 L CB 1.954 44.216 42.059 0.339 0.000 1.284 91 L HN 0.769 nan 8.230 nan 0.000 0.418 92 S N 0.927 116.884 115.700 0.428 0.000 2.651 92 S HA 0.872 5.291 4.470 -0.086 0.000 0.279 92 S C -1.338 173.494 174.600 0.387 0.000 1.148 92 S CA -0.746 57.599 58.200 0.242 0.000 0.837 92 S CB 2.276 65.216 63.200 -0.434 0.000 1.138 92 S HN 0.623 nan 8.310 nan 0.000 0.478 93 Y N -1.309 118.934 120.300 -0.094 0.000 2.641 93 Y HA 0.785 5.287 4.550 -0.080 0.000 0.333 93 Y C -1.465 174.317 175.900 -0.196 0.000 1.174 93 Y CA -1.071 56.861 58.100 -0.281 0.000 1.057 93 Y CB 0.181 38.072 38.460 -0.947 0.000 1.322 93 Y HN 0.834 nan 8.280 nan 0.000 0.457 94 D N 0.782 121.135 120.400 -0.078 0.000 2.758 94 D HA 0.303 4.892 4.640 -0.086 0.000 0.262 94 D C 0.365 176.615 176.300 -0.083 0.000 1.113 94 D CA -0.685 53.242 54.000 -0.123 0.000 1.114 94 D CB 0.855 41.666 40.800 0.018 0.000 1.363 94 D HN 0.588 nan 8.370 nan 0.000 0.617 95 I N -0.180 120.354 120.570 -0.060 0.000 2.756 95 I HA -0.096 4.023 4.170 -0.086 0.000 0.262 95 I C 0.757 176.838 176.117 -0.060 0.000 1.225 95 I CA 1.225 62.503 61.300 -0.037 0.000 1.472 95 I CB -0.393 37.593 38.000 -0.023 0.000 1.094 95 I HN 0.259 nan 8.210 nan 0.000 0.454 96 N N 0.134 118.791 118.700 -0.072 0.000 2.439 96 N HA 0.121 4.810 4.740 -0.086 0.000 0.176 96 N C 0.065 175.481 175.510 -0.156 0.000 1.029 96 N CA 0.538 53.535 53.050 -0.089 0.000 0.886 96 N CB 0.308 38.766 38.487 -0.049 0.000 1.057 96 N HN 0.304 nan 8.380 nan 0.000 0.437 97 K N -0.284 119.970 120.400 -0.244 0.000 2.508 97 K HA 0.392 4.661 4.320 -0.086 0.000 0.260 97 K C -1.413 174.803 176.600 -0.639 0.000 0.949 97 K CA -0.597 55.448 56.287 -0.403 0.000 0.834 97 K CB 2.051 34.215 32.500 -0.559 0.000 1.365 97 K HN -0.205 nan 8.250 nan 0.000 0.437 98 F N 1.227 120.955 119.950 -0.369 0.000 2.399 98 F HA 0.381 4.856 4.527 -0.086 0.000 0.334 98 F C -0.416 175.121 175.800 -0.437 0.000 1.097 98 F CA -0.215 57.655 58.000 -0.217 0.000 1.076 98 F CB 0.827 39.835 39.000 0.013 0.000 1.162 98 F HN 0.306 nan 8.300 nan 0.000 0.495 99 Y N 3.400 123.880 120.300 0.301 0.000 2.326 99 Y HA 0.566 5.074 4.550 -0.071 0.000 0.331 99 Y C -0.479 175.557 175.900 0.228 0.000 0.962 99 Y CA -0.933 57.294 58.100 0.212 0.000 1.167 99 Y CB 1.135 39.685 38.460 0.150 0.000 1.148 99 Y HN 0.301 nan 8.280 nan 0.000 0.463 100 I N 3.749 124.492 120.570 0.290 0.000 2.355 100 I HA 0.235 4.354 4.170 -0.086 0.000 0.288 100 I C -0.732 175.487 176.117 0.171 0.000 0.999 100 I CA -0.439 60.981 61.300 0.200 0.000 1.163 100 I CB 1.185 39.249 38.000 0.106 0.000 1.316 100 I HN 0.520 nan 8.210 nan 0.000 0.454 101 D N 8.410 128.911 120.400 0.168 0.000 2.441 101 D HA 0.386 4.975 4.640 -0.086 0.000 0.231 101 D C -0.527 175.829 176.300 0.093 0.000 1.073 101 D CA -0.346 53.732 54.000 0.131 0.000 0.850 101 D CB 1.048 41.938 40.800 0.151 0.000 1.062 101 D HN 0.322 nan 8.370 nan 0.000 0.524 102 I N 3.749 124.359 120.570 0.066 0.000 2.371 102 I HA 0.109 4.228 4.170 -0.086 0.000 0.290 102 I C 0.538 176.674 176.117 0.032 0.000 1.028 102 I CA -0.975 60.351 61.300 0.043 0.000 1.345 102 I CB 1.393 39.406 38.000 0.022 0.000 1.407 102 I HN 0.272 nan 8.210 nan 0.000 0.501 103 L N 7.585 128.824 121.223 0.027 0.000 2.513 103 L HA 0.046 4.334 4.340 -0.086 0.000 0.272 103 L C 0.545 177.427 176.870 0.019 0.000 1.187 103 L CA 0.768 55.621 54.840 0.023 0.000 0.895 103 L CB -0.308 41.762 42.059 0.018 0.000 1.147 103 L HN 0.659 nan 8.230 nan 0.000 0.483 104 D N 2.572 122.985 120.400 0.022 0.000 3.059 104 D HA -0.186 4.403 4.640 -0.086 0.000 0.220 104 D C 0.250 176.562 176.300 0.019 0.000 1.169 104 D CA 1.239 55.253 54.000 0.023 0.000 0.902 104 D CB -1.292 39.525 40.800 0.028 0.000 1.116 104 D HN 0.860 nan 8.370 nan 0.000 0.417 105 G N -0.514 108.296 108.800 0.017 0.000 3.222 105 G HA2 0.700 4.609 3.960 -0.086 0.000 0.263 105 G HA3 0.700 4.609 3.960 -0.086 0.000 0.263 105 G C -2.754 172.160 174.900 0.023 0.000 1.312 105 G CA -0.678 44.429 45.100 0.012 0.000 0.934 105 G HN 0.000 nan 8.290 nan 0.000 0.577 106 P HA 0.251 nan 4.420 nan 0.000 0.276 106 P C -1.067 176.261 177.300 0.047 0.000 1.261 106 P CA -0.464 62.656 63.100 0.032 0.000 0.800 106 P CB 1.321 33.035 31.700 0.024 0.000 1.066 107 N N -0.062 118.675 118.700 0.061 0.000 2.408 107 N HA 0.492 5.180 4.740 -0.086 0.000 0.280 107 N C -0.618 174.947 175.510 0.092 0.000 1.002 107 N CA -0.606 52.499 53.050 0.092 0.000 0.907 107 N CB 1.084 39.633 38.487 0.103 0.000 1.161 107 N HN 0.291 nan 8.380 nan 0.000 0.488 108 L N 1.014 122.300 121.223 0.105 0.000 2.323 108 L HA 0.559 4.847 4.340 -0.086 0.000 0.265 108 L C -0.197 176.755 176.870 0.137 0.000 1.012 108 L CA -0.804 54.092 54.840 0.093 0.000 0.820 108 L CB 2.033 44.118 42.059 0.043 0.000 1.334 108 L HN 0.433 nan 8.230 nan 0.000 0.427 109 E N 0.565 120.839 120.200 0.123 0.000 2.312 109 E HA 0.613 4.911 4.350 -0.086 0.000 0.267 109 E C -1.798 174.901 176.600 0.165 0.000 0.894 109 E CA -0.615 55.844 56.400 0.098 0.000 0.773 109 E CB 3.248 32.977 29.700 0.049 0.000 1.241 109 E HN 0.290 nan 8.360 nan 0.000 0.432 110 F N 2.311 122.240 119.950 -0.035 0.000 2.608 110 F HA 0.399 4.873 4.527 -0.088 0.000 0.309 110 F C -2.649 173.161 175.800 0.018 0.000 1.103 110 F CA -2.218 55.773 58.000 -0.015 0.000 0.954 110 F CB 1.840 40.819 39.000 -0.035 0.000 1.267 110 F HN 0.198 nan 8.300 nan 0.000 0.444 111 P HA 0.037 nan 4.420 nan 0.000 0.269 111 P C -0.983 176.214 177.300 -0.171 0.000 1.209 111 P CA -0.042 62.816 63.100 -0.403 0.000 0.776 111 P CB 0.638 32.047 31.700 -0.485 0.000 0.876 112 N N 2.654 121.304 118.700 -0.083 0.000 2.719 112 N HA 0.064 4.752 4.740 -0.086 0.000 0.243 112 N C 1.090 176.518 175.510 -0.136 0.000 1.104 112 N CA -0.135 52.918 53.050 0.005 0.000 0.981 112 N CB -0.268 38.118 38.487 -0.168 0.000 1.290 112 N HN 0.208 nan 8.380 nan 0.000 0.513 113 R N 1.508 121.824 120.500 -0.308 0.000 2.120 113 R HA -0.127 4.162 4.340 -0.086 0.000 0.234 113 R C 0.256 176.316 176.300 -0.401 0.000 1.123 113 R CA 1.506 57.305 56.100 -0.503 0.000 0.975 113 R CB -0.003 29.791 30.300 -0.843 0.000 0.866 113 R HN 0.524 nan 8.270 nan 0.000 0.446 114 Y N -0.383 119.948 120.300 0.051 0.000 2.555 114 Y HA 0.281 4.779 4.550 -0.086 0.000 0.259 114 Y C 0.392 176.310 175.900 0.029 0.000 1.179 114 Y CA -1.100 57.021 58.100 0.035 0.000 1.230 114 Y CB 0.117 38.600 38.460 0.040 0.000 1.146 114 Y HN -0.160 nan 8.280 nan 0.000 0.526 115 S N 0.931 116.682 115.700 0.086 0.000 3.550 115 S HA -0.173 4.246 4.470 -0.086 0.000 0.372 115 S C -0.021 174.632 174.600 0.088 0.000 0.966 115 S CA 0.399 58.635 58.200 0.060 0.000 1.229 115 S CB -1.031 62.199 63.200 0.051 0.000 0.917 115 S HN 0.240 nan 8.310 nan 0.000 0.496 116 K N 1.466 121.924 120.400 0.096 0.000 2.174 116 K HA 0.339 4.607 4.320 -0.086 0.000 0.275 116 K C 1.056 177.764 176.600 0.179 0.000 1.015 116 K CA -0.260 56.096 56.287 0.114 0.000 0.933 116 K CB 0.775 33.319 32.500 0.073 0.000 1.025 116 K HN 0.498 nan 8.250 nan 0.000 0.463 117 E N 0.783 121.110 120.200 0.211 0.000 2.562 117 E HA 0.107 4.406 4.350 -0.086 0.000 0.214 117 E C -0.804 175.987 176.600 0.319 0.000 0.979 117 E CA -0.115 56.422 56.400 0.228 0.000 1.002 117 E CB 0.514 30.283 29.700 0.114 0.000 1.048 117 E HN 0.330 nan 8.360 nan 0.000 0.488 118 F N 0.941 120.988 119.950 0.162 0.000 2.615 118 F HA 0.408 4.882 4.527 -0.089 0.000 0.312 118 F C -2.148 173.728 175.800 0.127 0.000 1.119 118 F CA -0.937 57.149 58.000 0.143 0.000 0.979 118 F CB 1.199 40.259 39.000 0.101 0.000 1.266 118 F HN -0.285 nan 8.300 nan 0.000 0.444 119 L N 8.265 129.014 121.223 -0.790 0.000 2.377 119 L HA 0.444 4.733 4.340 -0.086 0.000 0.270 119 L C -1.918 174.583 176.870 -0.615 0.000 0.991 119 L CA -1.422 53.119 54.840 -0.498 0.000 0.851 119 L CB 2.235 44.193 42.059 -0.168 0.000 1.218 119 L HN 0.469 nan 8.230 nan 0.000 0.420 120 P HA -0.026 nan 4.420 nan 0.000 0.240 120 P C -0.091 177.299 177.300 0.150 0.000 1.190 120 P CA 0.544 63.575 63.100 -0.115 0.000 0.781 120 P CB 0.364 32.144 31.700 0.133 0.000 0.931 121 F N 1.033 120.978 119.950 -0.009 0.000 2.540 121 F HA 0.615 5.091 4.527 -0.085 0.000 0.317 121 F C -1.518 174.315 175.800 0.054 0.000 1.104 121 F CA -1.436 56.586 58.000 0.038 0.000 0.913 121 F CB 1.782 40.799 39.000 0.028 0.000 1.170 121 F HN -0.300 nan 8.300 nan 0.000 0.450 122 L N 4.824 125.612 121.223 -0.725 0.000 2.436 122 L HA 0.773 5.062 4.340 -0.086 0.000 0.268 122 L C -1.411 175.001 176.870 -0.764 0.000 0.974 122 L CA -0.012 54.517 54.840 -0.518 0.000 0.826 122 L CB 1.982 43.911 42.059 -0.218 0.000 1.291 122 L HN 0.599 nan 8.230 nan 0.000 0.406 123 S N 3.709 119.168 115.700 -0.402 0.000 2.564 123 S HA 0.800 5.219 4.470 -0.086 0.000 0.274 123 S C -1.833 172.766 174.600 -0.001 0.000 1.124 123 S CA -0.530 57.557 58.200 -0.188 0.000 0.869 123 S CB 1.442 64.624 63.200 -0.031 0.000 1.105 123 S HN 0.741 nan 8.310 nan 0.000 0.472 124 L N 3.075 124.329 121.223 0.053 0.000 2.322 124 L HA 0.928 5.217 4.340 -0.086 0.000 0.281 124 L C -0.251 176.702 176.870 0.139 0.000 1.014 124 L CA 0.013 54.929 54.840 0.128 0.000 0.815 124 L CB 1.420 43.575 42.059 0.160 0.000 1.247 124 L HN 0.851 nan 8.230 nan 0.000 0.421 125 A N 2.803 125.720 122.820 0.162 0.000 2.423 125 A HA 0.962 5.231 4.320 -0.086 0.000 0.304 125 A C 0.132 177.815 177.584 0.165 0.000 1.104 125 A CA 0.050 52.178 52.037 0.152 0.000 0.757 125 A CB 1.173 20.268 19.000 0.159 0.000 1.313 125 A HN 1.452 nan 8.150 nan 0.000 0.423 126 G N 0.296 109.176 108.800 0.134 0.000 2.508 126 G HA2 -0.106 3.803 3.960 -0.086 0.000 0.220 126 G HA3 -0.106 3.803 3.960 -0.086 0.000 0.220 126 G C -0.718 174.257 174.900 0.125 0.000 1.287 126 G CA 0.046 45.225 45.100 0.132 0.000 0.916 126 G HN 0.822 nan 8.290 nan 0.000 0.574 127 D N 2.590 123.072 120.400 0.136 0.000 2.845 127 D HA 0.558 5.147 4.640 -0.086 0.000 0.235 127 D C 0.650 176.917 176.300 -0.054 0.000 1.158 127 D CA 1.263 55.291 54.000 0.047 0.000 0.990 127 D CB 0.084 40.900 40.800 0.025 0.000 1.094 127 D HN 1.115 nan 8.370 nan 0.000 0.486 128 A N 0.757 123.540 122.820 -0.062 0.000 2.586 128 A HA 0.648 4.917 4.320 -0.086 0.000 0.290 128 A C -0.999 176.574 177.584 -0.018 0.000 1.086 128 A CA -0.928 51.003 52.037 -0.175 0.000 0.665 128 A CB 1.889 20.497 19.000 -0.654 0.000 1.279 128 A HN 0.182 nan 8.150 nan 0.000 0.423 129 R N 0.737 121.265 120.500 0.046 0.000 2.439 129 R HA 0.573 4.862 4.340 -0.086 0.000 0.310 129 R C -1.608 174.754 176.300 0.104 0.000 0.955 129 R CA -0.687 55.466 56.100 0.089 0.000 0.853 129 R CB 1.156 31.524 30.300 0.113 0.000 1.171 129 R HN 0.742 nan 8.270 nan 0.000 0.449 130 L N 4.821 126.095 121.223 0.084 0.000 2.313 130 L HA 0.249 4.537 4.340 -0.086 0.000 0.282 130 L C 0.764 177.653 176.870 0.032 0.000 1.092 130 L CA 0.817 55.687 54.840 0.049 0.000 0.831 130 L CB 1.436 43.528 42.059 0.055 0.000 1.159 130 L HN 0.908 nan 8.230 nan 0.000 0.442 131 T N 2.177 116.730 114.554 -0.001 0.000 2.955 131 T HA 0.266 4.564 4.350 -0.086 0.000 0.251 131 T C 0.176 174.891 174.700 0.025 0.000 1.002 131 T CA 0.002 62.131 62.100 0.049 0.000 0.970 131 T CB -0.043 68.910 68.868 0.142 0.000 1.091 131 T HN 0.423 nan 8.240 nan 0.000 0.495 132 L N 1.352 122.563 121.223 -0.019 0.000 2.431 132 L HA 0.835 5.123 4.340 -0.086 0.000 0.266 132 L C -2.111 174.755 176.870 -0.006 0.000 0.978 132 L CA -1.055 53.784 54.840 -0.001 0.000 0.822 132 L CB 2.362 44.421 42.059 0.001 0.000 1.310 132 L HN -0.062 nan 8.230 nan 0.000 0.409 133 V N 4.177 124.123 119.914 0.053 0.000 2.577 133 V HA 0.537 4.605 4.120 -0.086 0.000 0.303 133 V C -0.747 175.419 176.094 0.120 0.000 1.042 133 V CA -0.630 61.711 62.300 0.069 0.000 0.872 133 V CB 1.939 33.849 31.823 0.145 0.000 0.998 133 V HN 0.774 nan 8.190 nan 0.000 0.423 134 K N 3.979 124.357 120.400 -0.036 0.000 2.371 134 K HA 0.850 5.119 4.320 -0.086 0.000 0.251 134 K C -2.078 174.302 176.600 -0.368 0.000 0.934 134 K CA -0.754 55.472 56.287 -0.102 0.000 0.798 134 K CB 2.366 34.843 32.500 -0.039 0.000 1.204 134 K HN 0.510 nan 8.250 nan 0.000 0.427 135 L N 2.535 123.412 121.223 -0.577 0.000 2.438 135 L HA 0.496 4.785 4.340 -0.086 0.000 0.270 135 L C -1.434 175.299 176.870 -0.228 0.000 0.972 135 L CA 0.146 54.648 54.840 -0.564 0.000 0.831 135 L CB 1.949 43.333 42.059 -1.125 0.000 1.273 135 L HN 0.864 nan 8.230 nan 0.000 0.405 136 E N 0.000 120.178 120.200 -0.037 0.000 2.725 136 E HA 0.000 4.299 4.350 -0.086 0.000 0.291 136 E CA 0.000 56.433 56.400 0.055 0.000 0.976 136 E CB 0.000 29.722 29.700 0.036 0.000 0.812 136 E HN 0.000 nan 8.360 nan 0.000 0.440