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 1xn1_1_D DATA FIRST_RESID 11 DATA SEQUENCE TSFKIAFIQA RWHADIVDEA RKSFVAELAA KTGGSVEVEI FDVPGAYEIP DATA SEQUENCE LHAKTLARTG RYAAIVGAAF VIDGGIYRHD FVATAVINGM MQVQLETEVP DATA SEQUENCE VLSVVLTPHH SKEHHDFFHA HFKVKGVEAA HAALQIVSER SRIA 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 11 T HA 0.000 nan 4.350 nan 0.000 0.228 11 T C 0.000 174.690 174.700 -0.016 0.000 1.109 11 T CA 0.000 62.078 62.100 -0.037 0.000 1.349 11 T CB 0.000 68.856 68.868 -0.021 0.000 0.612 12 S N 1.150 116.828 115.700 -0.037 0.000 2.356 12 S HA 0.420 4.890 4.470 -0.000 0.000 0.223 12 S C 0.662 175.364 174.600 0.169 0.000 1.032 12 S CA 1.512 59.738 58.200 0.043 0.000 1.005 12 S CB -0.653 62.571 63.200 0.040 0.000 0.867 12 S HN 1.825 nan 8.310 nan 0.000 0.449 13 F N -0.797 119.167 119.950 0.023 0.000 2.693 13 F HA 0.791 5.318 4.527 -0.000 0.000 0.309 13 F C -1.266 174.576 175.800 0.070 0.000 1.129 13 F CA -1.670 56.351 58.000 0.036 0.000 0.948 13 F CB 1.181 40.206 39.000 0.042 0.000 1.315 13 F HN -0.245 nan 8.300 nan 0.000 0.447 14 K N 2.259 122.912 120.400 0.421 0.000 2.118 14 K HA 0.783 5.103 4.320 -0.000 0.000 0.254 14 K C -1.264 175.709 176.600 0.621 0.000 0.961 14 K CA -0.799 55.727 56.287 0.399 0.000 0.876 14 K CB 2.364 35.043 32.500 0.297 0.000 1.077 14 K HN 0.663 nan 8.250 nan 0.000 0.440 15 I N 1.620 122.528 120.570 0.563 0.000 2.478 15 I HA 0.266 4.436 4.170 -0.000 0.000 0.287 15 I C -0.722 175.623 176.117 0.380 0.000 1.042 15 I CA -0.908 60.697 61.300 0.508 0.000 1.067 15 I CB 2.046 40.356 38.000 0.516 0.000 1.233 15 I HN 0.645 nan 8.210 nan 0.000 0.431 16 A N 6.339 129.194 122.820 0.057 0.000 2.309 16 A HA 0.488 4.808 4.320 -0.000 0.000 0.290 16 A C -1.023 176.654 177.584 0.156 0.000 1.206 16 A CA -0.083 51.903 52.037 -0.085 0.000 0.850 16 A CB 0.110 18.583 19.000 -0.880 0.000 1.118 16 A HN 0.590 nan 8.150 nan 0.000 0.523 17 F N 4.303 124.380 119.950 0.212 0.000 2.308 17 F HA 0.513 5.040 4.527 -0.000 0.000 0.370 17 F C -0.356 175.544 175.800 0.167 0.000 1.100 17 F CA -0.736 57.332 58.000 0.113 0.000 1.108 17 F CB 0.617 39.697 39.000 0.133 0.000 1.293 17 F HN 0.453 nan 8.300 nan 0.000 0.478 18 I N 6.610 127.095 120.570 -0.140 0.000 2.291 18 I HA 0.182 4.352 4.170 -0.000 0.000 0.292 18 I C -0.576 175.446 176.117 -0.159 0.000 1.064 18 I CA -0.369 60.919 61.300 -0.020 0.000 1.269 18 I CB 0.661 38.630 38.000 -0.051 0.000 1.418 18 I HN 0.542 nan 8.210 nan 0.000 0.485 19 Q N 5.744 125.563 119.800 0.032 0.000 2.312 19 Q HA 0.806 5.146 4.340 -0.000 0.000 0.263 19 Q C -0.670 175.369 176.000 0.065 0.000 0.995 19 Q CA -0.949 54.889 55.803 0.059 0.000 0.853 19 Q CB 2.229 31.143 28.738 0.293 0.000 1.300 19 Q HN 0.624 nan 8.270 nan 0.000 0.448 20 A N 1.829 124.691 122.820 0.070 0.000 2.346 20 A HA 0.517 4.837 4.320 -0.000 0.000 0.252 20 A C 1.274 178.876 177.584 0.031 0.000 1.089 20 A CA 0.309 52.382 52.037 0.060 0.000 0.797 20 A CB 0.264 19.349 19.000 0.141 0.000 1.047 20 A HN 1.046 nan 8.150 nan 0.000 0.494 21 R N 0.030 120.471 120.500 -0.099 0.000 2.062 21 R HA -0.013 4.327 4.340 -0.000 0.000 0.226 21 R C 0.767 176.957 176.300 -0.183 0.000 1.125 21 R CA 1.126 57.084 56.100 -0.237 0.000 0.966 21 R CB -1.333 28.667 30.300 -0.500 0.000 0.861 21 R HN 0.836 nan 8.270 nan 0.000 0.433 22 W N 0.540 121.895 121.300 0.092 0.000 2.343 22 W HA 0.242 4.902 4.660 -0.000 0.000 0.337 22 W C 0.418 177.070 176.519 0.221 0.000 1.320 22 W CA 1.019 58.430 57.345 0.109 0.000 1.290 22 W CB 0.019 29.596 29.460 0.195 0.000 1.206 22 W HN 0.742 nan 8.180 nan 0.000 0.565 23 H N 0.472 119.803 119.070 0.436 0.000 2.861 23 H HA -0.266 4.290 4.556 -0.000 0.000 0.289 23 H C 1.350 176.743 175.328 0.108 0.000 1.176 23 H CA 0.480 56.687 56.048 0.266 0.000 1.146 23 H CB -1.512 28.435 29.762 0.307 0.000 1.330 23 H HN 0.574 nan 8.280 nan 0.000 0.379 24 A N 0.303 123.225 122.820 0.170 0.000 1.997 24 A HA -0.324 3.996 4.320 -0.000 0.000 0.221 24 A C 2.422 180.053 177.584 0.079 0.000 1.172 24 A CA 2.095 54.190 52.037 0.096 0.000 0.645 24 A CB -0.316 18.717 19.000 0.054 0.000 0.813 24 A HN 0.666 nan 8.150 nan 0.000 0.454 25 D N -0.068 120.410 120.400 0.129 0.000 2.149 25 D HA -0.183 4.457 4.640 -0.000 0.000 0.194 25 D C 1.707 178.068 176.300 0.103 0.000 1.001 25 D CA 1.907 56.020 54.000 0.188 0.000 0.849 25 D CB -0.114 40.899 40.800 0.356 0.000 0.939 25 D HN 0.567 nan 8.370 nan 0.000 0.449 26 I N -0.561 119.943 120.570 -0.109 0.000 2.729 26 I HA -0.132 4.038 4.170 -0.000 0.000 0.256 26 I C 2.586 178.396 176.117 -0.511 0.000 1.115 26 I CA 0.056 61.077 61.300 -0.466 0.000 1.446 26 I CB -0.094 37.350 38.000 -0.926 0.000 1.176 26 I HN -0.162 nan 8.210 nan 0.000 0.446 27 V N 1.281 120.980 119.914 -0.360 0.000 2.252 27 V HA -0.354 3.766 4.120 -0.000 0.000 0.249 27 V C 2.078 178.243 176.094 0.118 0.000 1.056 27 V CA 2.236 64.522 62.300 -0.023 0.000 1.022 27 V CB -0.769 31.139 31.823 0.140 0.000 0.641 27 V HN 0.401 nan 8.190 nan 0.000 0.445 28 D N -0.491 119.940 120.400 0.051 0.000 2.172 28 D HA -0.203 4.437 4.640 -0.000 0.000 0.196 28 D C 2.205 178.505 176.300 -0.000 0.000 0.999 28 D CA 1.340 55.365 54.000 0.042 0.000 0.856 28 D CB -0.245 40.573 40.800 0.030 0.000 0.934 28 D HN 0.415 nan 8.370 nan 0.000 0.453 29 E N 0.039 120.199 120.200 -0.067 0.000 2.160 29 E HA -0.081 4.269 4.350 -0.000 0.000 0.195 29 E C 1.879 178.475 176.600 -0.007 0.000 0.991 29 E CA 1.125 57.446 56.400 -0.132 0.000 0.810 29 E CB -0.315 29.156 29.700 -0.382 0.000 0.742 29 E HN 0.271 nan 8.360 nan 0.000 0.466 30 A N 0.150 123.055 122.820 0.143 0.000 1.898 30 A HA -0.075 4.245 4.320 -0.000 0.000 0.214 30 A C 2.186 179.826 177.584 0.094 0.000 1.183 30 A CA 1.332 53.470 52.037 0.169 0.000 0.622 30 A CB -0.376 18.806 19.000 0.304 0.000 0.824 30 A HN 0.174 nan 8.150 nan 0.000 0.444 31 R N 0.135 120.647 120.500 0.021 0.000 2.096 31 R HA -0.125 4.215 4.340 -0.000 0.000 0.235 31 R C 1.976 178.110 176.300 -0.276 0.000 1.127 31 R CA 1.779 57.597 56.100 -0.469 0.000 0.968 31 R CB -0.221 29.838 30.300 -0.400 0.000 0.861 31 R HN 0.479 nan 8.270 nan 0.000 0.440 32 K N 0.092 120.418 120.400 -0.122 0.000 2.025 32 K HA -0.093 4.227 4.320 -0.000 0.000 0.207 32 K C 2.165 178.721 176.600 -0.073 0.000 1.049 32 K CA 1.851 58.083 56.287 -0.092 0.000 0.933 32 K CB -0.072 32.392 32.500 -0.060 0.000 0.714 32 K HN 0.290 nan 8.250 nan 0.000 0.438 33 S N 0.541 116.215 115.700 -0.043 0.000 2.428 33 S HA -0.123 4.347 4.470 -0.000 0.000 0.230 33 S C 1.845 176.433 174.600 -0.021 0.000 1.014 33 S CA 0.498 58.673 58.200 -0.040 0.000 0.957 33 S CB -0.427 62.751 63.200 -0.037 0.000 0.784 33 S HN 0.279 nan 8.310 nan 0.000 0.499 34 F N 2.885 122.741 119.950 -0.157 0.000 2.084 34 F HA 0.032 4.559 4.527 -0.000 0.000 0.296 34 F C 2.240 177.950 175.800 -0.150 0.000 1.111 34 F CA 1.125 59.042 58.000 -0.138 0.000 1.224 34 F CB -0.696 38.221 39.000 -0.138 0.000 0.991 34 F HN 0.051 nan 8.300 nan 0.000 0.471 35 V N 0.791 120.591 119.914 -0.191 0.000 2.332 35 V HA -0.318 3.802 4.120 -0.000 0.000 0.248 35 V C 2.750 178.708 176.094 -0.226 0.000 1.055 35 V CA 1.802 63.949 62.300 -0.255 0.000 1.038 35 V CB -1.663 30.064 31.823 -0.160 0.000 0.651 35 V HN 0.508 nan 8.190 nan 0.000 0.450 36 A N -0.624 122.098 122.820 -0.164 0.000 1.858 36 A HA -0.220 4.100 4.320 -0.000 0.000 0.216 36 A C 2.259 179.753 177.584 -0.151 0.000 1.190 36 A CA 1.752 53.711 52.037 -0.131 0.000 0.617 36 A CB -0.492 18.451 19.000 -0.095 0.000 0.827 36 A HN 0.494 nan 8.150 nan 0.000 0.443 37 E N -0.173 119.916 120.200 -0.185 0.000 2.058 37 E HA -0.158 4.192 4.350 -0.000 0.000 0.194 37 E C 2.112 178.589 176.600 -0.205 0.000 0.997 37 E CA 0.787 57.067 56.400 -0.201 0.000 0.801 37 E CB -0.408 29.121 29.700 -0.285 0.000 0.746 37 E HN 0.435 nan 8.360 nan 0.000 0.450 38 L N 0.579 121.617 121.223 -0.308 0.000 2.021 38 L HA -0.245 4.095 4.340 -0.000 0.000 0.215 38 L C 2.452 179.208 176.870 -0.190 0.000 1.074 38 L CA 1.970 56.637 54.840 -0.289 0.000 0.760 38 L CB -1.555 40.254 42.059 -0.418 0.000 0.889 38 L HN 0.064 nan 8.230 nan 0.000 0.433 39 A N -0.440 122.276 122.820 -0.174 0.000 1.877 39 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 39 A C 2.499 180.030 177.584 -0.088 0.000 1.186 39 A CA 1.939 53.902 52.037 -0.123 0.000 0.620 39 A CB -0.720 18.214 19.000 -0.109 0.000 0.822 39 A HN 0.436 nan 8.150 nan 0.000 0.443 40 A N -1.093 121.679 122.820 -0.080 0.000 1.978 40 A HA -0.150 4.170 4.320 -0.000 0.000 0.220 40 A C 2.102 179.670 177.584 -0.025 0.000 1.170 40 A CA 1.913 53.922 52.037 -0.046 0.000 0.636 40 A CB -0.249 18.727 19.000 -0.040 0.000 0.810 40 A HN 0.341 nan 8.150 nan 0.000 0.448 41 K N -1.279 119.104 120.400 -0.029 0.000 2.284 41 K HA 0.008 4.328 4.320 -0.000 0.000 0.198 41 K C 1.842 178.427 176.600 -0.025 0.000 1.048 41 K CA 1.602 57.891 56.287 0.003 0.000 0.987 41 K CB 0.011 32.545 32.500 0.058 0.000 0.800 41 K HN 0.684 nan 8.250 nan 0.000 0.486 42 T N -4.051 110.463 114.554 -0.066 0.000 2.975 42 T HA 0.184 4.534 4.350 -0.000 0.000 0.257 42 T C 1.147 175.798 174.700 -0.082 0.000 1.003 42 T CA 0.672 62.721 62.100 -0.084 0.000 0.932 42 T CB 0.550 69.328 68.868 -0.151 0.000 1.087 42 T HN 0.200 nan 8.240 nan 0.000 0.512 43 G N 1.037 109.791 108.800 -0.077 0.000 2.221 43 G HA2 0.166 4.126 3.960 -0.000 0.000 0.265 43 G HA3 0.166 4.126 3.960 -0.000 0.000 0.265 43 G C 1.171 176.026 174.900 -0.076 0.000 1.041 43 G CA 0.512 45.572 45.100 -0.066 0.000 0.807 43 G HN 1.805 nan 8.290 nan 0.000 0.502 44 G N -1.530 107.210 108.800 -0.100 0.000 2.176 44 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.253 44 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.253 44 G C 1.543 176.375 174.900 -0.114 0.000 0.979 44 G CA 1.651 46.690 45.100 -0.101 0.000 0.641 44 G HN 1.933 nan 8.290 nan 0.000 0.530 45 S N -1.071 114.553 115.700 -0.127 0.000 2.359 45 S HA 0.063 4.533 4.470 -0.000 0.000 0.224 45 S C 1.323 175.787 174.600 -0.226 0.000 1.035 45 S CA 1.700 59.816 58.200 -0.139 0.000 1.018 45 S CB -0.106 63.017 63.200 -0.127 0.000 0.876 45 S HN 0.837 nan 8.310 nan 0.000 0.448 46 V N 2.600 122.312 119.914 -0.337 0.000 2.407 46 V HA 0.383 4.503 4.120 -0.000 0.000 0.278 46 V C -0.365 175.568 176.094 -0.270 0.000 1.037 46 V CA -0.446 61.542 62.300 -0.519 0.000 0.900 46 V CB 1.357 32.696 31.823 -0.806 0.000 0.983 46 V HN 0.395 nan 8.190 nan 0.000 0.459 47 E N 3.565 123.670 120.200 -0.158 0.000 2.166 47 E HA 0.514 4.864 4.350 -0.000 0.000 0.275 47 E C -1.199 175.423 176.600 0.036 0.000 0.941 47 E CA -0.651 55.717 56.400 -0.054 0.000 0.784 47 E CB 2.389 32.082 29.700 -0.012 0.000 1.115 47 E HN 0.428 nan 8.360 nan 0.000 0.399 48 V N 2.779 122.713 119.914 0.034 0.000 2.439 48 V HA 0.178 4.298 4.120 -0.000 0.000 0.282 48 V C 0.047 176.226 176.094 0.142 0.000 1.039 48 V CA -0.466 61.919 62.300 0.141 0.000 0.913 48 V CB 1.304 33.196 31.823 0.114 0.000 0.983 48 V HN 0.691 nan 8.190 nan 0.000 0.460 49 E N 4.518 124.855 120.200 0.229 0.000 2.145 49 E HA 0.511 4.861 4.350 -0.000 0.000 0.270 49 E C -1.128 175.494 176.600 0.037 0.000 0.906 49 E CA -0.637 55.823 56.400 0.099 0.000 0.761 49 E CB 1.280 31.109 29.700 0.214 0.000 1.116 49 E HN 0.643 nan 8.360 nan 0.000 0.408 50 I N 4.992 125.487 120.570 -0.126 0.000 2.342 50 I HA 0.230 4.400 4.170 -0.000 0.000 0.291 50 I C -0.814 175.139 176.117 -0.273 0.000 1.010 50 I CA -0.485 60.806 61.300 -0.016 0.000 1.308 50 I CB 0.492 38.511 38.000 0.031 0.000 1.400 50 I HN 0.460 nan 8.210 nan 0.000 0.488 51 F N 4.000 124.034 119.950 0.140 0.000 2.427 51 F HA 0.362 4.889 4.527 -0.000 0.000 0.348 51 F C 0.225 176.077 175.800 0.086 0.000 1.125 51 F CA -0.951 57.128 58.000 0.132 0.000 0.989 51 F CB 0.885 40.003 39.000 0.197 0.000 1.165 51 F HN 0.353 nan 8.300 nan 0.000 0.442 52 D N 2.239 122.737 120.400 0.163 0.000 2.264 52 D HA 0.542 5.182 4.640 -0.000 0.000 0.249 52 D C -0.572 175.704 176.300 -0.040 0.000 1.070 52 D CA 0.108 54.144 54.000 0.061 0.000 0.912 52 D CB 2.475 43.285 40.800 0.017 0.000 1.193 52 D HN 0.223 nan 8.370 nan 0.000 0.427 53 V N 2.893 122.755 119.914 -0.087 0.000 3.012 53 V HA 0.150 4.270 4.120 -0.000 0.000 0.307 53 V C -1.739 174.285 176.094 -0.118 0.000 1.166 53 V CA -1.534 60.666 62.300 -0.167 0.000 0.974 53 V CB 2.483 34.167 31.823 -0.231 0.000 1.040 53 V HN 0.321 nan 8.190 nan 0.000 0.428 54 P HA -0.035 nan 4.420 nan 0.000 0.208 54 P C 0.424 177.673 177.300 -0.086 0.000 1.180 54 P CA 1.700 64.723 63.100 -0.128 0.000 0.935 54 P CB 0.131 31.803 31.700 -0.046 0.000 0.785 55 G N -3.316 105.532 108.800 0.080 0.000 2.816 55 G HA2 0.480 4.440 3.960 -0.000 0.000 0.288 55 G HA3 0.480 4.440 3.960 -0.000 0.000 0.288 55 G C 0.628 175.638 174.900 0.182 0.000 1.334 55 G CA 0.037 45.278 45.100 0.236 0.000 0.978 55 G HN 0.180 nan 8.290 nan 0.000 0.493 56 A N -1.010 121.940 122.820 0.217 0.000 1.978 56 A HA -0.086 4.234 4.320 -0.000 0.000 0.220 56 A C 1.949 179.631 177.584 0.163 0.000 1.170 56 A CA 1.775 53.906 52.037 0.157 0.000 0.636 56 A CB -0.714 18.379 19.000 0.155 0.000 0.810 56 A HN 0.701 nan 8.150 nan 0.000 0.448 57 Y N 0.642 120.976 120.300 0.057 0.000 2.384 57 Y HA -0.128 4.422 4.550 -0.000 0.000 0.289 57 Y C 1.510 177.421 175.900 0.018 0.000 1.152 57 Y CA 1.862 59.983 58.100 0.036 0.000 1.258 57 Y CB -0.038 38.449 38.460 0.044 0.000 0.979 57 Y HN 0.382 nan 8.280 nan 0.000 0.549 58 E N -0.773 119.460 120.200 0.054 0.000 2.479 58 E HA 0.101 4.451 4.350 -0.000 0.000 0.193 58 E C 1.890 178.452 176.600 -0.062 0.000 1.049 58 E CA 0.147 56.523 56.400 -0.041 0.000 0.870 58 E CB -0.136 29.542 29.700 -0.037 0.000 0.944 58 E HN 0.494 nan 8.360 nan 0.000 0.492 59 I N 0.927 121.468 120.570 -0.049 0.000 2.233 59 I HA -0.115 4.055 4.170 -0.000 0.000 0.243 59 I C -0.822 175.262 176.117 -0.056 0.000 1.093 59 I CA 0.751 62.023 61.300 -0.046 0.000 1.380 59 I CB -1.268 36.700 38.000 -0.053 0.000 1.067 59 I HN 0.079 nan 8.210 nan 0.000 0.413 60 P HA -0.243 nan 4.420 nan 0.000 0.211 60 P C 1.901 179.151 177.300 -0.083 0.000 1.181 60 P CA 1.471 64.511 63.100 -0.101 0.000 0.929 60 P CB -0.074 31.538 31.700 -0.146 0.000 0.789 61 L N -1.514 119.658 121.223 -0.086 0.000 2.042 61 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 61 L C 2.310 179.171 176.870 -0.016 0.000 1.076 61 L CA 2.094 56.902 54.840 -0.053 0.000 0.749 61 L CB -1.572 40.458 42.059 -0.047 0.000 0.893 61 L HN -0.011 nan 8.230 nan 0.000 0.432 62 H N -0.540 118.459 119.070 -0.117 0.000 2.387 62 H HA -0.027 4.529 4.556 -0.000 0.000 0.299 62 H C 2.125 177.336 175.328 -0.195 0.000 1.090 62 H CA 1.490 57.453 56.048 -0.140 0.000 1.332 62 H CB -0.165 29.520 29.762 -0.127 0.000 1.386 62 H HN 0.515 nan 8.280 nan 0.000 0.516 63 A N 0.849 123.616 122.820 -0.089 0.000 1.877 63 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 63 A C 2.326 179.824 177.584 -0.144 0.000 1.186 63 A CA 1.566 53.512 52.037 -0.152 0.000 0.620 63 A CB -0.452 18.480 19.000 -0.113 0.000 0.822 63 A HN 0.295 nan 8.150 nan 0.000 0.443 64 K N -0.667 119.670 120.400 -0.105 0.000 1.977 64 K HA -0.173 4.147 4.320 -0.000 0.000 0.218 64 K C 2.138 178.680 176.600 -0.097 0.000 1.051 64 K CA 2.268 58.504 56.287 -0.084 0.000 0.953 64 K CB -0.949 31.510 32.500 -0.068 0.000 0.727 64 K HN 0.463 nan 8.250 nan 0.000 0.445 65 T N 2.732 117.215 114.554 -0.118 0.000 2.592 65 T HA -0.225 4.125 4.350 -0.000 0.000 0.267 65 T C 2.019 176.630 174.700 -0.148 0.000 1.060 65 T CA 2.080 64.101 62.100 -0.132 0.000 1.167 65 T CB -0.398 68.365 68.868 -0.175 0.000 0.863 65 T HN 0.200 nan 8.240 nan 0.000 0.431 66 L N 0.498 121.567 121.223 -0.256 0.000 2.017 66 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 66 L C 3.085 179.949 176.870 -0.010 0.000 1.073 66 L CA 1.319 56.026 54.840 -0.222 0.000 0.745 66 L CB -0.821 40.886 42.059 -0.587 0.000 0.894 66 L HN 0.287 nan 8.230 nan 0.000 0.432 67 A N 0.473 123.263 122.820 -0.051 0.000 1.869 67 A HA -0.284 4.036 4.320 -0.000 0.000 0.218 67 A C 2.295 179.897 177.584 0.031 0.000 1.203 67 A CA 2.106 54.156 52.037 0.022 0.000 0.638 67 A CB -0.732 18.254 19.000 -0.023 0.000 0.831 67 A HN 0.380 nan 8.150 nan 0.000 0.450 68 R N -0.480 120.016 120.500 -0.007 0.000 2.211 68 R HA -0.126 4.214 4.340 -0.000 0.000 0.240 68 R C 2.147 178.446 176.300 -0.002 0.000 1.144 68 R CA 1.646 57.741 56.100 -0.009 0.000 0.992 68 R CB -0.869 29.417 30.300 -0.023 0.000 0.869 68 R HN 0.826 nan 8.270 nan 0.000 0.462 69 T N -3.016 111.546 114.554 0.014 0.000 3.035 69 T HA 0.034 4.384 4.350 -0.000 0.000 0.268 69 T C 1.637 176.323 174.700 -0.023 0.000 1.109 69 T CA 0.835 62.938 62.100 0.005 0.000 1.119 69 T CB 0.064 68.952 68.868 0.035 0.000 0.900 69 T HN 0.435 nan 8.240 nan 0.000 0.503 70 G N 1.676 110.469 108.800 -0.012 0.000 2.189 70 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.267 70 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.267 70 G C 1.099 175.936 174.900 -0.105 0.000 0.975 70 G CA 0.492 45.571 45.100 -0.036 0.000 0.644 70 G HN 0.559 nan 8.290 nan 0.000 0.537 71 R N -1.102 119.265 120.500 -0.223 0.000 2.148 71 R HA 0.085 4.425 4.340 -0.000 0.000 0.227 71 R C 0.299 176.188 176.300 -0.685 0.000 1.103 71 R CA 1.104 56.889 56.100 -0.525 0.000 0.983 71 R CB -0.020 29.775 30.300 -0.841 0.000 0.874 71 R HN 0.540 nan 8.270 nan 0.000 0.451 72 Y N -1.561 118.773 120.300 0.057 0.000 2.409 72 Y HA 0.391 4.941 4.550 -0.000 0.000 0.339 72 Y C 0.746 176.674 175.900 0.048 0.000 1.033 72 Y CA -0.857 57.298 58.100 0.091 0.000 1.094 72 Y CB 1.499 40.017 38.460 0.097 0.000 1.210 72 Y HN -0.167 nan 8.280 nan 0.000 0.456 73 A N 1.662 124.590 122.820 0.179 0.000 2.251 73 A HA 0.650 4.970 4.320 -0.000 0.000 0.209 73 A C 0.602 178.169 177.584 -0.028 0.000 1.187 73 A CA 0.821 52.833 52.037 -0.041 0.000 0.823 73 A CB -0.316 18.463 19.000 -0.369 0.000 0.846 73 A HN 0.845 nan 8.150 nan 0.000 0.486 74 A N -0.889 122.014 122.820 0.139 0.000 2.590 74 A HA 0.628 4.948 4.320 -0.000 0.000 0.294 74 A C -1.416 176.261 177.584 0.155 0.000 1.046 74 A CA -0.431 51.681 52.037 0.124 0.000 0.684 74 A CB 0.498 19.585 19.000 0.146 0.000 1.279 74 A HN 0.267 nan 8.150 nan 0.000 0.415 75 I N 1.207 121.814 120.570 0.062 0.000 2.569 75 I HA 0.505 4.675 4.170 -0.000 0.000 0.290 75 I C -0.892 175.182 176.117 -0.071 0.000 1.088 75 I CA -1.038 60.248 61.300 -0.023 0.000 1.047 75 I CB 2.158 40.099 38.000 -0.099 0.000 1.237 75 I HN 0.394 nan 8.210 nan 0.000 0.421 76 V N 3.959 123.785 119.914 -0.146 0.000 2.513 76 V HA 0.703 4.823 4.120 -0.000 0.000 0.299 76 V C 0.405 176.199 176.094 -0.501 0.000 1.035 76 V CA -0.508 61.586 62.300 -0.345 0.000 0.889 76 V CB 1.766 33.246 31.823 -0.572 0.000 0.988 76 V HN 0.906 nan 8.190 nan 0.000 0.440 77 G N 2.524 111.067 108.800 -0.428 0.000 2.487 77 G HA2 0.718 4.678 3.960 -0.000 0.000 0.314 77 G HA3 0.718 4.678 3.960 -0.000 0.000 0.314 77 G C -0.668 173.997 174.900 -0.391 0.000 1.267 77 G CA -0.305 44.575 45.100 -0.368 0.000 0.937 77 G HN 1.116 nan 8.290 nan 0.000 0.481 78 A N 1.118 123.690 122.820 -0.415 0.000 2.356 78 A HA 1.022 5.342 4.320 -0.000 0.000 0.310 78 A C -0.152 177.454 177.584 0.036 0.000 1.075 78 A CA -0.156 51.765 52.037 -0.194 0.000 0.746 78 A CB 1.752 20.616 19.000 -0.226 0.000 1.221 78 A HN 2.267 nan 8.150 nan 0.000 0.443 79 A N 1.201 124.131 122.820 0.184 0.000 2.590 79 A HA 0.585 4.905 4.320 -0.000 0.000 0.296 79 A C -1.508 176.318 177.584 0.404 0.000 1.050 79 A CA -0.394 51.800 52.037 0.262 0.000 0.697 79 A CB 0.419 19.525 19.000 0.177 0.000 1.277 79 A HN 1.453 nan 8.150 nan 0.000 0.411 80 F N 2.908 122.954 119.950 0.160 0.000 2.309 80 F HA 0.505 5.032 4.527 -0.000 0.000 0.366 80 F C -0.411 175.348 175.800 -0.068 0.000 1.104 80 F CA -0.598 57.419 58.000 0.029 0.000 1.179 80 F CB 0.694 39.530 39.000 -0.275 0.000 1.437 80 F HN 0.342 nan 8.300 nan 0.000 0.528 81 V N 8.047 127.904 119.914 -0.095 0.000 2.334 81 V HA 0.241 4.361 4.120 -0.000 0.000 0.267 81 V C 0.405 176.272 176.094 -0.378 0.000 1.040 81 V CA -0.376 61.833 62.300 -0.151 0.000 0.866 81 V CB 0.399 32.223 31.823 0.001 0.000 1.019 81 V HN 0.588 nan 8.190 nan 0.000 0.468 82 I N 0.347 120.586 120.570 -0.552 0.000 3.023 82 I HA 0.627 4.797 4.170 -0.000 0.000 0.312 82 I C -0.073 175.606 176.117 -0.731 0.000 1.056 82 I CA -0.907 59.964 61.300 -0.716 0.000 1.033 82 I CB 1.937 39.380 38.000 -0.929 0.000 1.233 82 I HN 0.337 nan 8.210 nan 0.000 0.462 83 D N 3.284 123.043 120.400 -1.067 0.000 2.367 83 D HA 0.093 4.733 4.640 -0.000 0.000 0.255 83 D C 0.746 176.790 176.300 -0.427 0.000 1.300 83 D CA 0.033 53.387 54.000 -1.077 0.000 0.959 83 D CB 0.827 41.156 40.800 -0.785 0.000 1.064 83 D HN 0.839 nan 8.370 nan 0.000 0.509 84 G N 2.754 111.400 108.800 -0.257 0.000 3.180 84 G HA2 0.231 4.191 3.960 -0.000 0.000 0.246 84 G HA3 0.231 4.191 3.960 -0.000 0.000 0.246 84 G C 1.392 176.235 174.900 -0.095 0.000 0.939 84 G CA 0.077 45.094 45.100 -0.138 0.000 1.920 84 G HN 0.730 nan 8.290 nan 0.000 0.612 85 G N 0.651 109.386 108.800 -0.108 0.000 3.383 85 G HA2 -0.482 3.478 3.960 -0.000 0.000 0.227 85 G HA3 -0.482 3.478 3.960 -0.000 0.000 0.227 85 G C 1.334 176.167 174.900 -0.111 0.000 1.570 85 G CA 1.594 46.642 45.100 -0.086 0.000 1.585 85 G HN 0.498 nan 8.290 nan 0.000 0.718 86 I N -0.555 119.921 120.570 -0.157 0.000 2.368 86 I HA 0.307 4.477 4.170 -0.000 0.000 0.238 86 I C 1.213 177.087 176.117 -0.404 0.000 1.076 86 I CA 0.338 61.430 61.300 -0.347 0.000 1.397 86 I CB -0.627 37.046 38.000 -0.544 0.000 1.141 86 I HN 0.298 nan 8.210 nan 0.000 0.430 87 Y N 0.018 120.311 120.300 -0.011 0.000 2.534 87 Y HA 0.586 5.136 4.550 -0.000 0.000 0.329 87 Y C 0.533 176.476 175.900 0.073 0.000 1.154 87 Y CA -1.294 56.823 58.100 0.028 0.000 1.192 87 Y CB 0.372 38.842 38.460 0.017 0.000 1.275 87 Y HN -0.163 nan 8.280 nan 0.000 0.491 88 R N 1.405 122.094 120.500 0.315 0.000 2.543 88 R HA 0.066 4.406 4.340 -0.000 0.000 0.277 88 R C 0.610 177.070 176.300 0.267 0.000 1.074 88 R CA -0.188 56.077 56.100 0.274 0.000 1.076 88 R CB 0.290 30.744 30.300 0.256 0.000 0.993 88 R HN 0.846 nan 8.270 nan 0.000 0.459 89 H N 1.208 120.263 119.070 -0.025 0.000 2.604 89 H HA -0.001 4.555 4.556 -0.000 0.000 0.273 89 H C 0.484 175.756 175.328 -0.094 0.000 0.971 89 H CA 0.400 56.417 56.048 -0.052 0.000 1.249 89 H CB -0.029 29.669 29.762 -0.106 0.000 1.449 89 H HN 0.611 nan 8.280 nan 0.000 0.512 90 D N 2.352 122.305 120.400 -0.745 0.000 2.205 90 D HA -0.268 4.372 4.640 -0.000 0.000 0.190 90 D C 2.013 178.094 176.300 -0.366 0.000 1.002 90 D CA 1.458 55.058 54.000 -0.666 0.000 0.848 90 D CB -1.230 39.085 40.800 -0.808 0.000 0.975 90 D HN 0.353 nan 8.370 nan 0.000 0.449 91 F N 0.954 120.834 119.950 -0.116 0.000 2.063 91 F HA -0.303 4.223 4.527 -0.000 0.000 0.296 91 F C 2.841 178.622 175.800 -0.031 0.000 1.093 91 F CA 1.515 59.477 58.000 -0.064 0.000 1.229 91 F CB -1.007 37.953 39.000 -0.066 0.000 0.971 91 F HN -0.109 nan 8.300 nan 0.000 0.491 92 V N -0.078 119.917 119.914 0.136 0.000 2.244 92 V HA -0.305 3.815 4.120 -0.000 0.000 0.244 92 V C 2.588 178.765 176.094 0.137 0.000 1.042 92 V CA 1.797 64.162 62.300 0.108 0.000 1.006 92 V CB -1.437 30.400 31.823 0.024 0.000 0.641 92 V HN 0.428 nan 8.190 nan 0.000 0.446 93 A N 0.033 122.878 122.820 0.041 0.000 1.884 93 A HA -0.318 4.002 4.320 -0.000 0.000 0.219 93 A C 2.393 179.981 177.584 0.007 0.000 1.197 93 A CA 3.048 55.092 52.037 0.012 0.000 0.637 93 A CB -1.342 17.620 19.000 -0.063 0.000 0.827 93 A HN 0.526 nan 8.150 nan 0.000 0.450 94 T N 0.311 114.849 114.554 -0.027 0.000 2.652 94 T HA -0.093 4.257 4.350 -0.000 0.000 0.267 94 T C 2.190 176.911 174.700 0.036 0.000 1.039 94 T CA 1.982 64.073 62.100 -0.015 0.000 1.153 94 T CB -0.615 68.233 68.868 -0.034 0.000 0.863 94 T HN 0.685 nan 8.240 nan 0.000 0.428 95 A N 0.643 123.523 122.820 0.100 0.000 2.024 95 A HA -0.053 4.267 4.320 -0.000 0.000 0.220 95 A C 2.519 180.145 177.584 0.071 0.000 1.164 95 A CA 1.405 53.520 52.037 0.131 0.000 0.643 95 A CB -0.807 18.375 19.000 0.303 0.000 0.806 95 A HN 0.394 nan 8.150 nan 0.000 0.451 96 V N -0.647 119.316 119.914 0.082 0.000 2.300 96 V HA -0.137 3.983 4.120 -0.000 0.000 0.241 96 V C 2.284 178.375 176.094 -0.004 0.000 1.034 96 V CA 1.583 63.901 62.300 0.030 0.000 1.021 96 V CB -0.687 31.176 31.823 0.067 0.000 0.662 96 V HN 0.449 nan 8.190 nan 0.000 0.458 97 I N 1.073 121.642 120.570 -0.002 0.000 2.208 97 I HA -0.237 3.933 4.170 -0.000 0.000 0.245 97 I C 2.186 178.290 176.117 -0.021 0.000 1.097 97 I CA 1.704 62.993 61.300 -0.019 0.000 1.363 97 I CB -0.903 37.084 38.000 -0.022 0.000 1.051 97 I HN 0.359 nan 8.210 nan 0.000 0.413 98 N N -0.051 118.641 118.700 -0.013 0.000 2.106 98 N HA -0.145 4.595 4.740 -0.000 0.000 0.188 98 N C 2.044 177.541 175.510 -0.022 0.000 1.029 98 N CA 1.124 54.166 53.050 -0.013 0.000 0.848 98 N CB -0.457 38.029 38.487 -0.002 0.000 1.007 98 N HN 0.460 nan 8.380 nan 0.000 0.423 99 G N 1.729 110.513 108.800 -0.027 0.000 2.476 99 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.218 99 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.218 99 G C 1.504 176.372 174.900 -0.053 0.000 1.164 99 G CA 0.821 45.892 45.100 -0.049 0.000 0.768 99 G HN 0.191 nan 8.290 nan 0.000 0.560 100 M N -0.691 118.878 119.600 -0.053 0.000 2.086 100 M HA -0.020 4.460 4.480 -0.000 0.000 0.261 100 M C 2.583 178.855 176.300 -0.046 0.000 1.067 100 M CA 1.602 56.867 55.300 -0.057 0.000 1.116 100 M CB -0.369 32.194 32.600 -0.062 0.000 1.348 100 M HN 0.318 nan 8.290 nan 0.000 0.407 101 M N 0.942 120.519 119.600 -0.038 0.000 2.106 101 M HA -0.253 4.227 4.480 -0.000 0.000 0.259 101 M C 2.058 178.341 176.300 -0.029 0.000 1.068 101 M CA 1.968 57.250 55.300 -0.030 0.000 1.100 101 M CB -0.795 31.790 32.600 -0.024 0.000 1.351 101 M HN 0.301 nan 8.290 nan 0.000 0.404 102 Q N -0.837 118.945 119.800 -0.030 0.000 2.020 102 Q HA -0.139 4.201 4.340 -0.000 0.000 0.202 102 Q C 1.856 177.837 176.000 -0.032 0.000 0.982 102 Q CA 2.293 58.079 55.803 -0.029 0.000 0.838 102 Q CB -0.174 28.546 28.738 -0.030 0.000 0.899 102 Q HN 0.438 nan 8.270 nan 0.000 0.423 103 V N 1.939 121.829 119.914 -0.041 0.000 2.392 103 V HA -0.320 3.800 4.120 -0.000 0.000 0.249 103 V C 2.448 178.519 176.094 -0.039 0.000 1.059 103 V CA 2.315 64.589 62.300 -0.044 0.000 1.051 103 V CB -0.833 30.956 31.823 -0.057 0.000 0.658 103 V HN 0.592 nan 8.190 nan 0.000 0.455 104 Q N -0.288 119.490 119.800 -0.037 0.000 2.187 104 Q HA -0.072 4.268 4.340 -0.000 0.000 0.199 104 Q C 2.127 178.112 176.000 -0.025 0.000 0.957 104 Q CA 1.449 57.233 55.803 -0.031 0.000 0.857 104 Q CB -0.408 28.312 28.738 -0.030 0.000 0.929 104 Q HN 0.515 nan 8.270 nan 0.000 0.453 105 L N 0.778 121.987 121.223 -0.024 0.000 2.201 105 L HA -0.095 4.245 4.340 -0.000 0.000 0.212 105 L C 2.501 179.360 176.870 -0.019 0.000 1.105 105 L CA 1.346 56.174 54.840 -0.020 0.000 0.775 105 L CB -0.191 41.858 42.059 -0.018 0.000 0.913 105 L HN 0.395 nan 8.230 nan 0.000 0.440 106 E N -0.285 119.901 120.200 -0.022 0.000 2.230 106 E HA -0.137 4.213 4.350 -0.000 0.000 0.192 106 E C 1.680 178.267 176.600 -0.021 0.000 0.987 106 E CA 1.395 57.782 56.400 -0.022 0.000 0.841 106 E CB 0.337 30.023 29.700 -0.025 0.000 0.783 106 E HN 0.440 nan 8.360 nan 0.000 0.481 107 T N -3.108 111.432 114.554 -0.022 0.000 3.003 107 T HA 0.182 4.532 4.350 -0.000 0.000 0.261 107 T C 0.156 174.845 174.700 -0.018 0.000 1.003 107 T CA 0.003 62.091 62.100 -0.020 0.000 0.917 107 T CB 0.168 69.023 68.868 -0.022 0.000 1.084 107 T HN 0.175 nan 8.240 nan 0.000 0.522 108 E N 0.284 120.473 120.200 -0.019 0.000 2.389 108 E HA -0.119 4.231 4.350 -0.000 0.000 0.243 108 E C -1.006 175.582 176.600 -0.020 0.000 1.154 108 E CA 0.177 56.565 56.400 -0.019 0.000 0.723 108 E CB -1.748 27.941 29.700 -0.019 0.000 1.261 108 E HN 0.461 nan 8.360 nan 0.000 0.390 109 V N 0.752 120.655 119.914 -0.017 0.000 2.409 109 V HA 0.254 4.373 4.120 -0.000 0.000 0.290 109 V C -2.102 173.984 176.094 -0.014 0.000 1.017 109 V CA -1.759 60.534 62.300 -0.011 0.000 0.841 109 V CB 1.703 33.529 31.823 0.004 0.000 1.003 109 V HN -0.006 nan 8.190 nan 0.000 0.426 110 P HA -0.009 nan 4.420 nan 0.000 0.261 110 P C -0.601 176.692 177.300 -0.011 0.000 1.173 110 P CA 0.407 63.500 63.100 -0.011 0.000 0.760 110 P CB 0.369 32.065 31.700 -0.006 0.000 0.783 111 V N 5.710 125.608 119.914 -0.026 0.000 2.304 111 V HA 0.188 4.308 4.120 -0.000 0.000 0.278 111 V C 0.162 176.225 176.094 -0.051 0.000 1.018 111 V CA -0.569 61.703 62.300 -0.048 0.000 0.814 111 V CB 0.761 32.547 31.823 -0.062 0.000 1.021 111 V HN 0.335 nan 8.190 nan 0.000 0.440 112 L N 3.401 124.592 121.223 -0.053 0.000 2.395 112 L HA 0.476 4.816 4.340 -0.000 0.000 0.269 112 L C 0.696 177.497 176.870 -0.114 0.000 1.133 112 L CA 0.667 55.472 54.840 -0.057 0.000 0.812 112 L CB 1.439 43.482 42.059 -0.025 0.000 1.125 112 L HN 0.630 nan 8.230 nan 0.000 0.452 113 S N 1.620 117.262 115.700 -0.098 0.000 2.433 113 S HA 0.575 5.045 4.470 -0.000 0.000 0.310 113 S C -0.143 174.376 174.600 -0.135 0.000 1.097 113 S CA -0.607 57.523 58.200 -0.117 0.000 1.103 113 S CB 0.876 64.029 63.200 -0.077 0.000 0.992 113 S HN 0.341 nan 8.310 nan 0.000 0.469 114 V N 5.678 125.487 119.914 -0.175 0.000 2.838 114 V HA 0.251 4.371 4.120 -0.000 0.000 0.363 114 V C -0.288 175.742 176.094 -0.106 0.000 1.324 114 V CA -0.308 61.879 62.300 -0.188 0.000 1.220 114 V CB 0.885 32.571 31.823 -0.229 0.000 1.328 114 V HN 0.733 nan 8.190 nan 0.000 0.595 115 V N 3.354 123.233 119.914 -0.058 0.000 2.174 115 V HA 0.305 4.425 4.120 -0.000 0.000 0.259 115 V C 0.024 176.146 176.094 0.046 0.000 1.261 115 V CA -0.204 62.112 62.300 0.026 0.000 1.137 115 V CB 0.534 32.357 31.823 -0.001 0.000 1.290 115 V HN 0.269 nan 8.190 nan 0.000 0.486 116 L N 3.046 124.337 121.223 0.113 0.000 2.395 116 L HA 0.504 4.844 4.340 -0.000 0.000 0.269 116 L C 0.699 177.645 176.870 0.128 0.000 1.133 116 L CA 0.581 55.498 54.840 0.128 0.000 0.812 116 L CB 1.141 43.288 42.059 0.146 0.000 1.125 116 L HN 0.378 nan 8.230 nan 0.000 0.452 117 T N 3.768 118.326 114.554 0.007 0.000 2.930 117 T HA 0.416 4.766 4.350 -0.000 0.000 0.313 117 T C -2.385 172.204 174.700 -0.184 0.000 1.019 117 T CA -0.901 61.123 62.100 -0.127 0.000 1.004 117 T CB 1.507 70.334 68.868 -0.068 0.000 0.987 117 T HN 0.413 nan 8.240 nan 0.000 0.456 118 P HA 0.254 nan 4.420 nan 0.000 0.274 118 P C 0.606 177.723 177.300 -0.305 0.000 1.231 118 P CA -0.356 62.628 63.100 -0.193 0.000 0.790 118 P CB 1.074 32.588 31.700 -0.310 0.000 0.951 119 H N 0.501 119.475 119.070 -0.160 0.000 2.353 119 H HA -0.039 4.517 4.556 -0.000 0.000 0.300 119 H C 0.823 175.713 175.328 -0.730 0.000 1.090 119 H CA 1.451 57.246 56.048 -0.423 0.000 1.327 119 H CB 0.160 29.650 29.762 -0.453 0.000 1.383 119 H HN 0.556 nan 8.280 nan 0.000 0.508 120 H N -1.202 117.874 119.070 0.009 0.000 3.048 120 H HA 0.372 4.928 4.556 -0.000 0.000 0.296 120 H C 0.429 175.544 175.328 -0.355 0.000 1.508 120 H CA -0.065 55.916 56.048 -0.111 0.000 1.250 120 H CB 1.806 31.561 29.762 -0.011 0.000 1.896 120 H HN 0.262 nan 8.280 nan 0.000 0.604 121 S N -0.415 115.418 115.700 0.221 0.000 3.634 121 S HA -0.179 4.291 4.470 -0.000 0.000 0.749 121 S C 0.777 175.470 174.600 0.155 0.000 1.019 121 S CA 0.376 58.649 58.200 0.121 0.000 1.133 121 S CB -0.203 63.012 63.200 0.025 0.000 0.657 121 S HN 0.844 nan 8.310 nan 0.000 0.411 122 K N 1.504 121.955 120.400 0.085 0.000 2.001 122 K HA -0.123 4.197 4.320 -0.000 0.000 0.214 122 K C 1.857 178.549 176.600 0.154 0.000 1.050 122 K CA 2.834 59.180 56.287 0.098 0.000 0.934 122 K CB -0.956 31.571 32.500 0.044 0.000 0.718 122 K HN 0.689 nan 8.250 nan 0.000 0.443 123 E N -0.413 119.840 120.200 0.088 0.000 2.035 123 E HA -0.226 4.124 4.350 -0.000 0.000 0.204 123 E C 2.132 178.887 176.600 0.259 0.000 1.025 123 E CA 2.229 58.691 56.400 0.103 0.000 0.835 123 E CB -0.514 29.174 29.700 -0.020 0.000 0.764 123 E HN 0.557 nan 8.360 nan 0.000 0.457 124 H N -1.492 117.736 119.070 0.265 0.000 2.289 124 H HA -0.186 4.370 4.556 -0.000 0.000 0.296 124 H C 2.244 177.904 175.328 0.553 0.000 1.091 124 H CA 1.492 57.794 56.048 0.423 0.000 1.274 124 H CB -0.167 29.835 29.762 0.399 0.000 1.364 124 H HN 0.247 nan 8.280 nan 0.000 0.490 125 H N 0.668 120.032 119.070 0.489 0.000 2.265 125 H HA -0.162 4.394 4.556 -0.000 0.000 0.293 125 H C 1.670 177.203 175.328 0.342 0.000 1.089 125 H CA 2.146 58.425 56.048 0.384 0.000 1.244 125 H CB -0.163 29.742 29.762 0.238 0.000 1.355 125 H HN 0.322 nan 8.280 nan 0.000 0.485 126 D N -0.695 119.931 120.400 0.377 0.000 2.309 126 D HA -0.141 4.499 4.640 -0.000 0.000 0.212 126 D C 1.801 178.221 176.300 0.200 0.000 0.968 126 D CA 0.611 54.758 54.000 0.246 0.000 0.882 126 D CB -0.365 40.542 40.800 0.178 0.000 0.918 126 D HN 0.388 nan 8.370 nan 0.000 0.503 127 F N 0.002 119.996 119.950 0.075 0.000 2.118 127 F HA -0.053 4.474 4.527 -0.000 0.000 0.293 127 F C 1.804 177.459 175.800 -0.242 0.000 1.102 127 F CA 1.027 58.944 58.000 -0.139 0.000 1.247 127 F CB -0.269 38.543 39.000 -0.314 0.000 1.017 127 F HN -0.197 nan 8.300 nan 0.000 0.475 128 F N -0.629 119.443 119.950 0.204 0.000 2.325 128 F HA -0.123 4.404 4.527 -0.000 0.000 0.299 128 F C 2.708 178.420 175.800 -0.146 0.000 1.090 128 F CA 1.413 59.435 58.000 0.037 0.000 1.392 128 F CB -1.075 37.818 39.000 -0.180 0.000 1.053 128 F HN 0.171 nan 8.300 nan 0.000 0.521 129 H N 0.466 119.468 119.070 -0.114 0.000 2.387 129 H HA -0.084 4.472 4.556 -0.000 0.000 0.299 129 H C 2.091 177.382 175.328 -0.061 0.000 1.090 129 H CA 1.535 57.496 56.048 -0.146 0.000 1.332 129 H CB 0.073 29.776 29.762 -0.099 0.000 1.386 129 H HN 0.260 nan 8.280 nan 0.000 0.516 130 A N -0.152 122.667 122.820 -0.002 0.000 1.975 130 A HA -0.095 4.224 4.320 -0.000 0.000 0.215 130 A C 2.320 179.837 177.584 -0.111 0.000 1.170 130 A CA 0.882 52.882 52.037 -0.063 0.000 0.656 130 A CB -0.748 18.192 19.000 -0.100 0.000 0.821 130 A HN 0.600 nan 8.150 nan 0.000 0.449 131 H N -2.286 116.588 119.070 -0.326 0.000 2.372 131 H HA -0.066 4.490 4.556 -0.000 0.000 0.301 131 H C 1.664 176.968 175.328 -0.040 0.000 1.065 131 H CA 1.169 57.052 56.048 -0.275 0.000 1.364 131 H CB -0.033 29.480 29.762 -0.415 0.000 1.406 131 H HN 0.456 nan 8.280 nan 0.000 0.521 132 F N 1.780 121.628 119.950 -0.169 0.000 2.236 132 F HA -0.199 4.328 4.527 -0.000 0.000 0.302 132 F C 2.604 178.298 175.800 -0.176 0.000 1.073 132 F CA 1.312 59.207 58.000 -0.175 0.000 1.336 132 F CB -0.309 38.592 39.000 -0.166 0.000 1.040 132 F HN 0.110 nan 8.300 nan 0.000 0.507 133 K N 0.236 120.619 120.400 -0.027 0.000 2.032 133 K HA -0.177 4.143 4.320 -0.000 0.000 0.209 133 K C 2.043 178.583 176.600 -0.100 0.000 1.048 133 K CA 1.807 58.054 56.287 -0.067 0.000 0.927 133 K CB -0.330 32.124 32.500 -0.077 0.000 0.712 133 K HN 0.102 nan 8.250 nan 0.000 0.441 134 V N 1.835 121.656 119.914 -0.155 0.000 2.255 134 V HA -0.257 3.863 4.120 -0.000 0.000 0.247 134 V C 2.308 178.272 176.094 -0.217 0.000 1.051 134 V CA 1.731 63.922 62.300 -0.182 0.000 1.018 134 V CB -0.463 31.214 31.823 -0.244 0.000 0.641 134 V HN 0.287 nan 8.190 nan 0.000 0.445 135 K N 0.668 120.858 120.400 -0.349 0.000 2.211 135 K HA -0.106 4.214 4.320 -0.000 0.000 0.204 135 K C 2.153 178.653 176.600 -0.167 0.000 1.047 135 K CA 1.442 57.536 56.287 -0.322 0.000 0.935 135 K CB -1.049 31.130 32.500 -0.534 0.000 0.728 135 K HN 0.579 nan 8.250 nan 0.000 0.452 136 G N 0.349 109.089 108.800 -0.100 0.000 2.403 136 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.216 136 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.216 136 G C 1.657 176.617 174.900 0.101 0.000 1.154 136 G CA 0.422 45.554 45.100 0.054 0.000 0.784 136 G HN 0.133 nan 8.290 nan 0.000 0.538 137 V N 0.789 120.683 119.914 -0.032 0.000 2.427 137 V HA -0.140 3.980 4.120 -0.000 0.000 0.248 137 V C 2.653 178.646 176.094 -0.169 0.000 1.051 137 V CA 2.056 64.274 62.300 -0.137 0.000 1.048 137 V CB -0.340 31.392 31.823 -0.153 0.000 0.666 137 V HN 0.477 nan 8.190 nan 0.000 0.456 138 E N 0.426 120.596 120.200 -0.050 0.000 2.072 138 E HA -0.126 4.224 4.350 -0.000 0.000 0.190 138 E C 2.365 179.023 176.600 0.096 0.000 0.982 138 E CA 1.178 57.596 56.400 0.029 0.000 0.803 138 E CB -0.337 29.367 29.700 0.007 0.000 0.755 138 E HN 0.580 nan 8.360 nan 0.000 0.453 139 A N 1.793 124.681 122.820 0.113 0.000 1.902 139 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 139 A C 2.425 180.273 177.584 0.440 0.000 1.181 139 A CA 1.730 53.884 52.037 0.195 0.000 0.623 139 A CB -0.717 18.327 19.000 0.073 0.000 0.818 139 A HN 0.288 nan 8.150 nan 0.000 0.443 140 A N -0.563 122.544 122.820 0.477 0.000 1.873 140 A HA -0.248 4.072 4.320 -0.000 0.000 0.218 140 A C 1.970 179.638 177.584 0.140 0.000 1.193 140 A CA 1.943 54.075 52.037 0.157 0.000 0.629 140 A CB -1.144 17.736 19.000 -0.200 0.000 0.826 140 A HN 0.761 nan 8.150 nan 0.000 0.447 141 H N -0.919 118.212 119.070 0.102 0.000 2.321 141 H HA -0.017 4.539 4.556 -0.000 0.000 0.300 141 H C 2.598 177.984 175.328 0.096 0.000 1.087 141 H CA 0.854 56.945 56.048 0.072 0.000 1.319 141 H CB -0.067 29.723 29.762 0.047 0.000 1.379 141 H HN 0.563 nan 8.280 nan 0.000 0.501 142 A N 1.450 124.414 122.820 0.240 0.000 1.884 142 A HA -0.279 4.041 4.320 -0.000 0.000 0.219 142 A C 2.568 180.257 177.584 0.174 0.000 1.197 142 A CA 1.910 54.046 52.037 0.165 0.000 0.637 142 A CB -1.298 17.778 19.000 0.128 0.000 0.827 142 A HN 0.507 nan 8.150 nan 0.000 0.450 143 A N -0.292 122.673 122.820 0.240 0.000 1.859 143 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 143 A C 2.181 179.908 177.584 0.239 0.000 1.209 143 A CA 1.810 54.005 52.037 0.263 0.000 0.639 143 A CB -1.008 18.242 19.000 0.417 0.000 0.835 143 A HN 0.538 nan 8.150 nan 0.000 0.450 144 L N -0.821 120.561 121.223 0.264 0.000 2.064 144 L HA -0.343 3.997 4.340 -0.000 0.000 0.216 144 L C 2.979 179.954 176.870 0.175 0.000 1.077 144 L CA 2.237 57.237 54.840 0.267 0.000 0.766 144 L CB -0.553 41.626 42.059 0.201 0.000 0.890 144 L HN 0.690 nan 8.230 nan 0.000 0.435 145 Q N 0.086 119.965 119.800 0.132 0.000 1.969 145 Q HA -0.244 4.096 4.340 -0.000 0.000 0.198 145 Q C 2.295 178.325 176.000 0.051 0.000 0.978 145 Q CA 1.742 57.592 55.803 0.078 0.000 0.830 145 Q CB -0.142 28.636 28.738 0.066 0.000 0.896 145 Q HN 0.381 nan 8.270 nan 0.000 0.431 146 I N 0.534 121.134 120.570 0.051 0.000 2.264 146 I HA -0.241 3.929 4.170 -0.000 0.000 0.248 146 I C 1.929 178.035 176.117 -0.017 0.000 1.111 146 I CA 1.115 62.427 61.300 0.019 0.000 1.382 146 I CB -0.203 37.812 38.000 0.025 0.000 1.060 146 I HN 0.122 nan 8.210 nan 0.000 0.418 147 V N -0.238 119.655 119.914 -0.034 0.000 2.343 147 V HA -0.267 3.853 4.120 -0.000 0.000 0.247 147 V C 2.629 178.644 176.094 -0.132 0.000 1.051 147 V CA 1.977 64.174 62.300 -0.171 0.000 1.036 147 V CB -1.305 30.283 31.823 -0.392 0.000 0.654 147 V HN 0.624 nan 8.190 nan 0.000 0.451 148 S N -0.044 115.634 115.700 -0.036 0.000 2.344 148 S HA -0.283 4.187 4.470 -0.000 0.000 0.217 148 S C 2.059 176.649 174.600 -0.016 0.000 1.033 148 S CA 2.006 60.203 58.200 -0.004 0.000 1.017 148 S CB -0.410 62.813 63.200 0.039 0.000 0.941 148 S HN 0.575 nan 8.310 nan 0.000 0.430 149 E N 0.967 121.163 120.200 -0.006 0.000 2.136 149 E HA -0.214 4.136 4.350 -0.000 0.000 0.208 149 E C 2.286 178.875 176.600 -0.019 0.000 1.035 149 E CA 1.788 58.184 56.400 -0.008 0.000 0.838 149 E CB -0.292 29.407 29.700 -0.002 0.000 0.748 149 E HN 0.555 nan 8.360 nan 0.000 0.459 150 R N -0.532 119.948 120.500 -0.033 0.000 2.075 150 R HA -0.095 4.245 4.340 -0.000 0.000 0.232 150 R C 2.659 178.934 176.300 -0.042 0.000 1.126 150 R CA 1.446 57.522 56.100 -0.040 0.000 0.963 150 R CB -0.411 29.855 30.300 -0.056 0.000 0.858 150 R HN 0.327 nan 8.270 nan 0.000 0.435 151 S N 0.631 116.301 115.700 -0.051 0.000 2.382 151 S HA -0.175 4.295 4.470 -0.000 0.000 0.228 151 S C 2.003 176.590 174.600 -0.023 0.000 1.027 151 S CA 0.849 59.024 58.200 -0.042 0.000 0.991 151 S CB -0.257 62.917 63.200 -0.043 0.000 0.823 151 S HN 0.253 nan 8.310 nan 0.000 0.469 152 R N 0.526 121.016 120.500 -0.017 0.000 2.241 152 R HA 0.079 4.419 4.340 -0.000 0.000 0.224 152 R C 1.966 178.260 176.300 -0.010 0.000 1.101 152 R CA 1.129 57.224 56.100 -0.009 0.000 0.995 152 R CB -0.328 29.968 30.300 -0.005 0.000 0.870 152 R HN 0.543 nan 8.270 nan 0.000 0.463 153 I N 0.648 121.209 120.570 -0.014 0.000 2.188 153 I HA -0.089 4.081 4.170 -0.000 0.000 0.237 153 I C 1.459 177.569 176.117 -0.012 0.000 1.073 153 I CA 0.498 61.791 61.300 -0.013 0.000 1.359 153 I CB -0.557 37.434 38.000 -0.015 0.000 1.083 153 I HN 0.153 nan 8.210 nan 0.000 0.412 154 A N 0.000 122.811 122.820 -0.015 0.000 2.254 154 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 154 A CA 0.000 52.029 52.037 -0.013 0.000 0.836 154 A CB 0.000 18.990 19.000 -0.016 0.000 0.831 154 A HN 0.000 nan 8.150 nan 0.000 0.486