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 3irb_1_A DATA FIRST_RESID 8 DATA SEQUENCE KEGSLLRWYD VXEAERYEYT VGPAGEQFFN GLKQNKIIGS KCSKCGRIFV DATA SEQUENCE PARSYCEHCF VKIENYVEIN KDEAYVDSYT IIYNDDEGNK LAQPVYIALI DATA SEQUENCE RFPNIEGGLL CYAEGNVKVG AKAKILSFQW PLRVKVD 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 8 K HA 0.000 nan 4.320 nan 0.000 0.191 8 K C 0.000 176.611 176.600 0.019 0.000 0.988 8 K CA 0.000 56.295 56.287 0.014 0.000 0.838 8 K CB 0.000 32.508 32.500 0.013 0.000 1.064 9 E N 0.059 120.272 120.200 0.021 0.000 2.354 9 E HA 0.548 4.905 4.350 0.012 0.000 0.269 9 E C 0.685 177.304 176.600 0.033 0.000 1.036 9 E CA -0.016 56.401 56.400 0.030 0.000 0.876 9 E CB 1.390 31.113 29.700 0.037 0.000 1.009 9 E HN 0.319 nan 8.360 nan 0.000 0.416 10 G N 0.920 109.747 108.800 0.046 0.000 2.532 10 G HA2 0.151 4.118 3.960 0.012 0.000 0.291 10 G HA3 0.151 4.118 3.960 0.012 0.000 0.291 10 G C 0.797 175.743 174.900 0.077 0.000 1.349 10 G CA -0.143 44.991 45.100 0.056 0.000 1.038 10 G HN 0.645 nan 8.290 nan 0.000 0.518 11 S N -1.000 114.765 115.700 0.107 0.000 2.402 11 S HA -0.056 4.421 4.470 0.012 0.000 0.229 11 S C 2.282 177.052 174.600 0.284 0.000 1.021 11 S CA 0.843 59.145 58.200 0.169 0.000 0.974 11 S CB -0.349 62.987 63.200 0.227 0.000 0.800 11 S HN 0.358 nan 8.310 nan 0.000 0.484 12 L N 0.095 121.457 121.223 0.232 0.000 2.056 12 L HA 0.039 4.386 4.340 0.012 0.000 0.207 12 L C 2.596 179.642 176.870 0.292 0.000 1.078 12 L CA 0.884 55.887 54.840 0.271 0.000 0.749 12 L CB -0.494 41.653 42.059 0.147 0.000 0.901 12 L HN 0.311 nan 8.230 nan 0.000 0.433 13 L N -0.297 121.045 121.223 0.198 0.000 2.109 13 L HA -0.135 4.212 4.340 0.012 0.000 0.207 13 L C 2.709 179.715 176.870 0.227 0.000 1.086 13 L CA 1.503 56.471 54.840 0.213 0.000 0.760 13 L CB -0.694 41.444 42.059 0.132 0.000 0.910 13 L HN 0.125 nan 8.230 nan 0.000 0.437 14 R N -0.966 119.607 120.500 0.121 0.000 2.083 14 R HA -0.245 4.102 4.340 0.012 0.000 0.237 14 R C 2.198 178.483 176.300 -0.025 0.000 1.137 14 R CA 2.374 58.465 56.100 -0.014 0.000 0.951 14 R CB -0.920 29.285 30.300 -0.157 0.000 0.851 14 R HN 0.521 nan 8.270 nan 0.000 0.434 15 W N -0.255 121.127 121.300 0.137 0.000 2.388 15 W HA -0.205 4.461 4.660 0.011 0.000 0.294 15 W C 2.184 178.789 176.519 0.143 0.000 1.212 15 W CA 0.978 58.391 57.345 0.113 0.000 1.271 15 W CB -0.618 28.909 29.460 0.111 0.000 1.126 15 W HN 0.211 nan 8.180 nan 0.000 0.535 16 Y N 1.863 122.360 120.300 0.329 0.000 2.128 16 Y HA -0.313 4.244 4.550 0.012 0.000 0.284 16 Y C 2.006 178.030 175.900 0.206 0.000 1.154 16 Y CA 2.233 60.497 58.100 0.273 0.000 1.149 16 Y CB -0.745 37.869 38.460 0.255 0.000 0.976 16 Y HN -0.158 nan 8.280 nan 0.000 0.505 17 D N -0.075 120.392 120.400 0.112 0.000 2.104 17 D HA -0.128 4.519 4.640 0.012 0.000 0.194 17 D C 1.193 177.483 176.300 -0.016 0.000 0.994 17 D CA 1.102 55.104 54.000 0.004 0.000 0.830 17 D CB -0.677 40.159 40.800 0.059 0.000 0.959 17 D HN 0.158 nan 8.370 nan 0.000 0.452 21 A N 1.852 124.726 122.820 0.090 0.000 1.917 21 A HA -0.221 4.106 4.320 0.012 0.000 0.219 21 A C 1.950 179.571 177.584 0.062 0.000 1.182 21 A CA 2.114 54.213 52.037 0.104 0.000 0.633 21 A CB -0.539 18.489 19.000 0.047 0.000 0.819 21 A HN 0.254 nan 8.150 nan 0.000 0.448 22 E N -0.951 119.290 120.200 0.067 0.000 2.106 22 E HA -0.198 4.159 4.350 0.012 0.000 0.192 22 E C 2.258 178.801 176.600 -0.096 0.000 0.984 22 E CA 0.942 57.334 56.400 -0.013 0.000 0.806 22 E CB -0.213 29.606 29.700 0.199 0.000 0.750 22 E HN 0.657 nan 8.360 nan 0.000 0.458 23 R N 0.491 120.899 120.500 -0.154 0.000 2.113 23 R HA -0.234 4.113 4.340 0.012 0.000 0.244 23 R C 1.857 177.841 176.300 -0.528 0.000 1.142 23 R CA 1.782 57.506 56.100 -0.627 0.000 0.953 23 R CB -0.324 29.394 30.300 -0.970 0.000 0.860 23 R HN 0.209 nan 8.270 nan 0.000 0.438 24 Y N 0.872 121.058 120.300 -0.190 0.000 2.263 24 Y HA -0.064 4.493 4.550 0.012 0.000 0.292 24 Y C 2.276 178.093 175.900 -0.137 0.000 1.130 24 Y CA 1.427 59.424 58.100 -0.171 0.000 1.179 24 Y CB -0.230 38.151 38.460 -0.131 0.000 0.998 24 Y HN 0.241 nan 8.280 nan 0.000 0.532 25 E N -0.831 119.336 120.200 -0.055 0.000 2.058 25 E HA -0.240 4.117 4.350 0.012 0.000 0.194 25 E C 1.712 178.226 176.600 -0.142 0.000 0.997 25 E CA 1.643 57.952 56.400 -0.151 0.000 0.801 25 E CB -0.409 29.120 29.700 -0.285 0.000 0.746 25 E HN 0.485 nan 8.360 nan 0.000 0.450 26 Y N 0.746 121.029 120.300 -0.029 0.000 2.352 26 Y HA -0.129 4.428 4.550 0.011 0.000 0.292 26 Y C 2.523 178.502 175.900 0.132 0.000 1.136 26 Y CA 1.108 59.208 58.100 -0.001 0.000 1.227 26 Y CB -0.564 37.844 38.460 -0.087 0.000 0.991 26 Y HN 0.005 nan 8.280 nan 0.000 0.545 27 T N -0.733 113.945 114.554 0.207 0.000 2.904 27 T HA -0.031 4.326 4.350 0.012 0.000 0.267 27 T C 0.827 175.594 174.700 0.113 0.000 1.059 27 T CA 0.372 62.544 62.100 0.120 0.000 1.137 27 T CB -0.499 68.273 68.868 -0.159 0.000 0.879 27 T HN -0.141 nan 8.240 nan 0.000 0.467 28 V N 1.901 121.864 119.914 0.080 0.000 2.617 28 V HA 0.419 4.546 4.120 0.012 0.000 0.304 28 V C 1.138 177.276 176.094 0.073 0.000 1.040 28 V CA 0.794 63.127 62.300 0.056 0.000 1.149 28 V CB -0.521 31.318 31.823 0.027 0.000 0.914 28 V HN 0.794 nan 8.190 nan 0.000 0.487 29 G N 6.320 115.156 108.800 0.061 0.000 2.756 29 G HA2 -0.108 3.859 3.960 0.012 0.000 0.678 29 G HA3 -0.108 3.859 3.960 0.012 0.000 0.678 29 G C -1.603 173.350 174.900 0.088 0.000 1.349 29 G CA -0.189 44.952 45.100 0.068 0.000 0.847 29 G HN 0.565 nan 8.290 nan 0.000 0.548 30 P HA 0.025 nan 4.420 nan 0.000 0.219 30 P C 1.966 179.323 177.300 0.094 0.000 1.150 30 P CA 2.364 65.521 63.100 0.095 0.000 0.814 30 P CB -0.098 31.679 31.700 0.129 0.000 0.787 31 A N 0.699 123.631 122.820 0.186 0.000 1.898 31 A HA -0.004 4.323 4.320 0.012 0.000 0.216 31 A C 2.609 180.282 177.584 0.149 0.000 1.181 31 A CA 1.885 54.062 52.037 0.234 0.000 0.620 31 A CB -1.922 17.270 19.000 0.320 0.000 0.819 31 A HN 0.261 nan 8.150 nan 0.000 0.442 32 G N -0.779 108.127 108.800 0.177 0.000 2.469 32 G HA2 -0.165 3.802 3.960 0.012 0.000 0.219 32 G HA3 -0.165 3.802 3.960 0.012 0.000 0.219 32 G C 1.519 176.613 174.900 0.323 0.000 1.150 32 G CA 2.210 47.474 45.100 0.275 0.000 0.763 32 G HN 0.732 nan 8.290 nan 0.000 0.561 33 E N 0.178 120.482 120.200 0.172 0.000 2.077 33 E HA -0.162 4.195 4.350 0.012 0.000 0.193 33 E C 2.388 179.015 176.600 0.045 0.000 0.989 33 E CA 1.700 58.170 56.400 0.117 0.000 0.800 33 E CB -0.680 29.049 29.700 0.048 0.000 0.746 33 E HN 0.442 nan 8.360 nan 0.000 0.452 34 Q N -1.175 118.576 119.800 -0.081 0.000 2.084 34 Q HA -0.077 4.270 4.340 0.012 0.000 0.202 34 Q C 2.136 178.079 176.000 -0.095 0.000 0.978 34 Q CA 1.463 57.136 55.803 -0.216 0.000 0.844 34 Q CB -0.579 27.780 28.738 -0.632 0.000 0.898 34 Q HN 0.658 nan 8.270 nan 0.000 0.426 35 F N 0.472 120.320 119.950 -0.168 0.000 2.046 35 F HA -0.233 4.302 4.527 0.013 0.000 0.297 35 F C 1.918 177.542 175.800 -0.292 0.000 1.123 35 F CA 1.388 59.237 58.000 -0.251 0.000 1.199 35 F CB -0.485 38.294 39.000 -0.367 0.000 0.972 35 F HN -0.032 nan 8.300 nan 0.000 0.474 36 F N 0.690 120.579 119.950 -0.102 0.000 2.234 36 F HA -0.151 4.383 4.527 0.012 0.000 0.299 36 F C 2.260 177.962 175.800 -0.163 0.000 1.087 36 F CA 1.207 59.098 58.000 -0.181 0.000 1.340 36 F CB -1.050 37.920 39.000 -0.050 0.000 1.031 36 F HN -0.007 nan 8.300 nan 0.000 0.500 37 N N 0.357 119.065 118.700 0.015 0.000 2.120 37 N HA -0.131 4.616 4.740 0.012 0.000 0.188 37 N C 2.275 177.715 175.510 -0.116 0.000 1.024 37 N CA 1.360 54.386 53.050 -0.041 0.000 0.852 37 N CB -1.110 37.350 38.487 -0.044 0.000 1.003 37 N HN 0.344 nan 8.380 nan 0.000 0.424 38 G N 1.402 110.089 108.800 -0.189 0.000 2.440 38 G HA2 -0.186 3.781 3.960 0.012 0.000 0.218 38 G HA3 -0.186 3.781 3.960 0.012 0.000 0.218 38 G C 1.648 176.390 174.900 -0.262 0.000 1.154 38 G CA 0.437 45.403 45.100 -0.225 0.000 0.767 38 G HN 0.252 nan 8.290 nan 0.000 0.552 39 L N -0.036 120.993 121.223 -0.323 0.000 2.079 39 L HA -0.096 4.251 4.340 0.012 0.000 0.210 39 L C 2.912 179.717 176.870 -0.109 0.000 1.081 39 L CA 1.340 56.068 54.840 -0.186 0.000 0.752 39 L CB -0.317 41.641 42.059 -0.168 0.000 0.896 39 L HN 0.224 nan 8.230 nan 0.000 0.433 40 K N -0.092 120.259 120.400 -0.082 0.000 2.280 40 K HA -0.178 4.149 4.320 0.012 0.000 0.202 40 K C 1.442 177.971 176.600 -0.118 0.000 1.047 40 K CA 1.023 57.277 56.287 -0.055 0.000 0.942 40 K CB -0.052 32.434 32.500 -0.022 0.000 0.739 40 K HN 0.465 nan 8.250 nan 0.000 0.457 41 Q N 0.492 120.185 119.800 -0.179 0.000 2.204 41 Q HA 0.102 4.449 4.340 0.012 0.000 0.209 41 Q C -0.696 175.090 176.000 -0.356 0.000 0.861 41 Q CA -0.325 55.354 55.803 -0.207 0.000 0.971 41 Q CB 0.483 29.125 28.738 -0.160 0.000 1.095 41 Q HN 0.194 nan 8.270 nan 0.000 0.486 42 N N 1.539 119.879 118.700 -0.601 0.000 2.740 42 N HA -0.171 4.576 4.740 0.012 0.000 0.248 42 N C -1.229 173.688 175.510 -0.989 0.000 1.062 42 N CA 1.217 53.449 53.050 -1.363 0.000 0.704 42 N CB -0.994 36.889 38.487 -1.006 0.000 0.968 42 N HN 0.347 nan 8.380 nan 0.000 0.547 43 K N -0.001 120.080 120.400 -0.532 0.000 2.385 43 K HA 0.568 4.895 4.320 0.012 0.000 0.248 43 K C -0.149 176.393 176.600 -0.096 0.000 0.955 43 K CA -0.881 55.270 56.287 -0.227 0.000 0.816 43 K CB 1.894 34.290 32.500 -0.173 0.000 1.250 43 K HN -0.111 nan 8.250 nan 0.000 0.434 44 I N 3.524 124.087 120.570 -0.011 0.000 2.328 44 I HA 0.285 4.463 4.170 0.012 0.000 0.287 44 I C -0.458 175.644 176.117 -0.025 0.000 1.012 44 I CA -0.626 60.675 61.300 0.001 0.000 1.195 44 I CB 0.819 38.801 38.000 -0.029 0.000 1.350 44 I HN 0.448 nan 8.210 nan 0.000 0.464 45 I N 5.595 126.196 120.570 0.051 0.000 2.339 45 I HA 0.512 4.690 4.170 0.012 0.000 0.290 45 I C 0.728 176.965 176.117 0.199 0.000 0.994 45 I CA -0.172 61.184 61.300 0.093 0.000 1.191 45 I CB 1.324 39.353 38.000 0.048 0.000 1.343 45 I HN 0.551 nan 8.210 nan 0.000 0.458 46 G N 4.166 113.044 108.800 0.129 0.000 2.667 46 G HA2 0.708 4.675 3.960 0.012 0.000 0.310 46 G HA3 0.708 4.675 3.960 0.012 0.000 0.310 46 G C -0.772 174.257 174.900 0.215 0.000 1.259 46 G CA -0.396 44.785 45.100 0.135 0.000 1.019 46 G HN 0.616 nan 8.290 nan 0.000 0.496 47 S N -1.239 114.586 115.700 0.207 0.000 2.600 47 S HA 0.721 5.198 4.470 0.012 0.000 0.300 47 S C -0.821 173.858 174.600 0.132 0.000 1.087 47 S CA -0.870 57.413 58.200 0.137 0.000 0.965 47 S CB 2.376 65.638 63.200 0.102 0.000 1.089 47 S HN 0.680 nan 8.310 nan 0.000 0.496 48 K N 0.973 121.391 120.400 0.029 0.000 2.502 48 K HA 0.414 4.741 4.320 0.012 0.000 0.254 48 K C -0.887 175.730 176.600 0.028 0.000 0.947 48 K CA -0.686 55.617 56.287 0.026 0.000 0.834 48 K CB 1.374 33.861 32.500 -0.021 0.000 1.112 48 K HN 0.876 nan 8.250 nan 0.000 0.427 49 C N 4.140 123.499 119.300 0.099 0.000 2.648 49 C HA 0.084 4.552 4.460 0.012 0.000 0.415 49 C C 1.766 176.761 174.990 0.008 0.000 1.366 49 C CA 0.166 59.227 59.018 0.071 0.000 1.756 49 C CB -0.597 27.230 27.740 0.145 0.000 2.549 49 C HN 0.962 nan 8.230 nan 0.000 0.597 50 S N 3.778 119.472 115.700 -0.010 0.000 2.489 50 S HA -0.094 4.383 4.470 0.012 0.000 0.228 50 S C 1.689 176.281 174.600 -0.014 0.000 0.995 50 S CA 0.840 59.031 58.200 -0.016 0.000 0.934 50 S CB -0.183 63.006 63.200 -0.019 0.000 0.771 50 S HN 0.910 nan 8.310 nan 0.000 0.522 51 K N 0.719 121.112 120.400 -0.012 0.000 2.137 51 K HA 0.048 4.375 4.320 0.012 0.000 0.202 51 K C 1.923 178.512 176.600 -0.019 0.000 1.052 51 K CA 1.323 57.602 56.287 -0.013 0.000 0.961 51 K CB -0.056 32.435 32.500 -0.014 0.000 0.741 51 K HN 0.677 nan 8.250 nan 0.000 0.452 52 C N -2.531 116.756 119.300 -0.021 0.000 3.392 52 C HA 0.545 5.012 4.460 0.012 0.000 0.301 52 C C 1.433 176.390 174.990 -0.055 0.000 1.354 52 C CA -0.076 58.919 59.018 -0.039 0.000 1.732 52 C CB -0.092 27.620 27.740 -0.046 0.000 2.269 52 C HN 0.583 nan 8.230 nan 0.000 0.673 53 G N 1.488 110.261 108.800 -0.045 0.000 2.189 53 G HA2 -0.266 3.701 3.960 0.012 0.000 0.267 53 G HA3 -0.266 3.701 3.960 0.012 0.000 0.267 53 G C 0.211 175.045 174.900 -0.110 0.000 0.975 53 G CA 0.308 45.371 45.100 -0.062 0.000 0.644 53 G HN 0.775 nan 8.290 nan 0.000 0.537 54 R N -0.144 120.262 120.500 -0.157 0.000 2.570 54 R HA 0.421 4.768 4.340 0.012 0.000 0.277 54 R C 0.444 176.485 176.300 -0.432 0.000 1.039 54 R CA 0.274 56.162 56.100 -0.354 0.000 1.065 54 R CB 0.414 30.407 30.300 -0.512 0.000 0.964 54 R HN 0.361 nan 8.270 nan 0.000 0.428 55 I N 3.936 124.241 120.570 -0.440 0.000 2.354 55 I HA 0.272 4.450 4.170 0.012 0.000 0.292 55 I C -0.571 175.296 176.117 -0.417 0.000 0.989 55 I CA -0.485 60.639 61.300 -0.294 0.000 1.188 55 I CB 0.936 38.855 38.000 -0.135 0.000 1.342 55 I HN 0.328 nan 8.210 nan 0.000 0.457 56 F N 5.378 125.328 119.950 0.000 0.000 2.469 56 F HA 0.633 5.166 4.527 0.010 0.000 0.332 56 F C -0.074 175.708 175.800 -0.029 0.000 1.103 56 F CA -0.874 57.127 58.000 0.001 0.000 0.979 56 F CB 1.818 40.821 39.000 0.004 0.000 1.137 56 F HN -0.013 nan 8.300 nan 0.000 0.463 57 V N 3.571 123.560 119.914 0.125 0.000 2.638 57 V HA 0.437 4.565 4.120 0.012 0.000 0.306 57 V C -2.292 173.712 176.094 -0.149 0.000 1.052 57 V CA -2.206 60.078 62.300 -0.026 0.000 0.885 57 V CB 2.199 34.027 31.823 0.008 0.000 0.999 57 V HN 0.493 nan 8.190 nan 0.000 0.424 58 P HA 0.183 nan 4.420 nan 0.000 0.270 58 P C -0.245 176.829 177.300 -0.376 0.000 1.223 58 P CA -0.005 62.516 63.100 -0.964 0.000 0.785 58 P CB 0.424 30.926 31.700 -1.996 0.000 0.923 59 A N 2.730 125.440 122.820 -0.182 0.000 2.587 59 A HA 0.202 4.529 4.320 0.012 0.000 0.233 59 A C 0.597 178.224 177.584 0.072 0.000 1.049 59 A CA 0.538 52.634 52.037 0.097 0.000 0.754 59 A CB -0.459 18.705 19.000 0.273 0.000 0.977 59 A HN 0.673 nan 8.150 nan 0.000 0.509 60 R N 0.060 120.616 120.500 0.093 0.000 2.808 60 R HA 0.631 4.979 4.340 0.012 0.000 0.272 60 R C 0.195 176.515 176.300 0.034 0.000 0.995 60 R CA -0.062 56.050 56.100 0.020 0.000 0.917 60 R CB 1.333 31.550 30.300 -0.139 0.000 1.217 60 R HN 0.633 nan 8.270 nan 0.000 0.471 61 S N -0.343 115.392 115.700 0.059 0.000 2.556 61 S HA 0.120 4.597 4.470 0.012 0.000 0.216 61 S C -0.164 174.503 174.600 0.112 0.000 0.970 61 S CA -0.155 58.100 58.200 0.092 0.000 0.912 61 S CB -0.117 63.156 63.200 0.121 0.000 0.790 61 S HN 0.580 nan 8.310 nan 0.000 0.504 62 Y N 0.432 120.659 120.300 -0.121 0.000 2.504 62 Y HA 0.553 5.111 4.550 0.012 0.000 0.344 62 Y C -1.262 174.490 175.900 -0.247 0.000 1.023 62 Y CA -1.920 56.103 58.100 -0.128 0.000 1.020 62 Y CB 1.729 40.136 38.460 -0.088 0.000 1.282 62 Y HN 0.178 nan 8.280 nan 0.000 0.454 63 C N 5.996 124.859 119.300 -0.728 0.000 2.251 63 C HA 0.385 4.852 4.460 0.012 0.000 0.323 63 C C 1.144 175.637 174.990 -0.828 0.000 1.241 63 C CA -0.412 58.242 59.018 -0.606 0.000 1.601 63 C CB -0.552 27.033 27.740 -0.257 0.000 2.251 63 C HN 1.045 nan 8.230 nan 0.000 0.488 64 E N 2.283 122.112 120.200 -0.618 0.000 2.358 64 E HA -0.065 4.292 4.350 0.012 0.000 0.195 64 E C 1.266 177.411 176.600 -0.758 0.000 1.010 64 E CA 1.527 57.623 56.400 -0.508 0.000 0.856 64 E CB -0.225 29.343 29.700 -0.221 0.000 0.795 64 E HN 0.944 nan 8.360 nan 0.000 0.504 65 H N -1.838 116.964 119.070 -0.447 0.000 2.326 65 H HA -0.027 4.535 4.556 0.010 0.000 0.301 65 H C 1.590 176.510 175.328 -0.680 0.000 1.081 65 H CA 1.679 57.464 56.048 -0.439 0.000 1.334 65 H CB 0.059 29.718 29.762 -0.171 0.000 1.385 65 H HN 0.257 nan 8.280 nan 0.000 0.504 66 C N -0.512 118.512 119.300 -0.460 0.000 2.780 66 C HA 0.114 4.581 4.460 0.012 0.000 0.267 66 C C -0.238 174.553 174.990 -0.331 0.000 1.266 66 C CA -0.412 58.398 59.018 -0.347 0.000 1.709 66 C CB -0.977 26.672 27.740 -0.150 0.000 1.975 66 C HN 0.596 nan 8.230 nan 0.000 0.582 67 F N 0.362 120.187 119.950 -0.208 0.000 3.040 67 F HA -0.128 4.403 4.527 0.006 0.000 0.298 67 F C 0.098 175.826 175.800 -0.120 0.000 0.948 67 F CA 0.673 58.572 58.000 -0.168 0.000 1.022 67 F CB -2.239 36.789 39.000 0.048 0.000 1.023 67 F HN 0.211 nan 8.300 nan 0.000 0.742 68 V N -3.106 116.647 119.914 -0.270 0.000 3.049 68 V HA 0.657 4.784 4.120 0.012 0.000 0.309 68 V C 0.149 176.197 176.094 -0.077 0.000 1.148 68 V CA -1.706 60.573 62.300 -0.035 0.000 0.990 68 V CB 2.190 34.001 31.823 -0.021 0.000 1.039 68 V HN 0.065 nan 8.190 nan 0.000 0.430 69 K N 2.196 122.683 120.400 0.144 0.000 2.436 69 K HA 0.417 4.745 4.320 0.012 0.000 0.275 69 K C -0.680 175.935 176.600 0.026 0.000 0.999 69 K CA 0.021 56.399 56.287 0.152 0.000 0.980 69 K CB 0.570 33.148 32.500 0.129 0.000 0.919 69 K HN 0.772 nan 8.250 nan 0.000 0.484 70 I N 4.026 124.598 120.570 0.003 0.000 2.354 70 I HA 0.127 4.304 4.170 0.012 0.000 0.292 70 I C 1.178 177.221 176.117 -0.123 0.000 0.989 70 I CA -0.235 61.029 61.300 -0.060 0.000 1.188 70 I CB 1.531 39.493 38.000 -0.064 0.000 1.342 70 I HN 0.552 nan 8.210 nan 0.000 0.457 71 E N 3.649 123.746 120.200 -0.172 0.000 2.465 71 E HA 0.136 4.493 4.350 0.012 0.000 0.209 71 E C -0.286 176.055 176.600 -0.432 0.000 0.951 71 E CA 0.138 56.405 56.400 -0.222 0.000 0.997 71 E CB 0.426 30.077 29.700 -0.081 0.000 1.025 71 E HN 0.631 nan 8.360 nan 0.000 0.500 72 N N 0.738 119.199 118.700 -0.399 0.000 2.426 72 N HA 0.264 5.011 4.740 0.012 0.000 0.275 72 N C -1.219 174.024 175.510 -0.444 0.000 1.019 72 N CA -0.294 52.564 53.050 -0.319 0.000 0.941 72 N CB 0.725 39.134 38.487 -0.130 0.000 1.123 72 N HN -0.092 nan 8.380 nan 0.000 0.486 73 Y N 0.481 120.801 120.300 0.033 0.000 2.420 73 Y HA 0.552 5.109 4.550 0.012 0.000 0.334 73 Y C 0.288 176.198 175.900 0.017 0.000 1.094 73 Y CA -1.070 57.050 58.100 0.033 0.000 1.126 73 Y CB 1.294 39.775 38.460 0.034 0.000 1.217 73 Y HN 0.178 nan 8.280 nan 0.000 0.462 74 V N -0.931 119.080 119.914 0.162 0.000 2.841 74 V HA 0.538 4.665 4.120 0.012 0.000 0.310 74 V C -0.810 175.311 176.094 0.045 0.000 1.090 74 V CA -1.243 61.100 62.300 0.071 0.000 0.930 74 V CB 1.872 33.711 31.823 0.026 0.000 1.014 74 V HN 0.834 nan 8.190 nan 0.000 0.425 75 E N 3.134 123.342 120.200 0.012 0.000 2.259 75 E HA 0.475 4.832 4.350 0.012 0.000 0.281 75 E C -0.743 175.824 176.600 -0.054 0.000 1.037 75 E CA -0.575 55.812 56.400 -0.021 0.000 0.854 75 E CB 1.097 30.782 29.700 -0.024 0.000 1.051 75 E HN 0.741 nan 8.360 nan 0.000 0.409 76 I N 4.096 124.599 120.570 -0.111 0.000 2.519 76 I HA 0.015 4.192 4.170 0.012 0.000 0.287 76 I C 0.652 176.677 176.117 -0.153 0.000 1.047 76 I CA -0.485 60.693 61.300 -0.204 0.000 1.381 76 I CB 0.806 38.543 38.000 -0.439 0.000 1.417 76 I HN 0.515 nan 8.210 nan 0.000 0.540 77 N N 5.965 124.615 118.700 -0.083 0.000 2.406 77 N HA -0.029 4.718 4.740 0.012 0.000 0.274 77 N C 0.893 176.459 175.510 0.093 0.000 1.249 77 N CA 0.172 53.231 53.050 0.015 0.000 0.951 77 N CB 0.620 39.140 38.487 0.054 0.000 1.241 77 N HN 0.517 nan 8.380 nan 0.000 0.485 78 K N 1.970 122.436 120.400 0.111 0.000 2.211 78 K HA -0.068 4.260 4.320 0.012 0.000 0.203 78 K C 0.235 176.990 176.600 0.259 0.000 1.050 78 K CA 0.863 57.299 56.287 0.249 0.000 0.945 78 K CB 0.227 32.875 32.500 0.246 0.000 0.732 78 K HN 0.294 nan 8.250 nan 0.000 0.451 79 D N 1.841 122.342 120.400 0.167 0.000 2.378 79 D HA -0.093 4.554 4.640 0.012 0.000 0.222 79 D C 0.747 177.128 176.300 0.135 0.000 0.980 79 D CA 0.896 54.971 54.000 0.125 0.000 0.907 79 D CB 0.088 40.938 40.800 0.083 0.000 0.899 79 D HN 0.471 nan 8.370 nan 0.000 0.527 80 E N -0.007 120.321 120.200 0.213 0.000 2.465 80 E HA 0.269 4.626 4.350 0.012 0.000 0.195 80 E C 0.282 177.002 176.600 0.200 0.000 1.028 80 E CA -0.323 56.203 56.400 0.209 0.000 0.899 80 E CB 0.723 30.562 29.700 0.232 0.000 1.032 80 E HN 0.072 nan 8.360 nan 0.000 0.468 81 A N 1.616 124.486 122.820 0.083 0.000 2.511 81 A HA 0.241 4.568 4.320 0.012 0.000 0.242 81 A C -0.416 177.072 177.584 -0.160 0.000 1.069 81 A CA 0.200 52.011 52.037 -0.376 0.000 0.763 81 A CB -0.319 18.455 19.000 -0.377 0.000 1.001 81 A HN 0.322 nan 8.150 nan 0.000 0.498 82 Y N -0.464 119.626 120.300 -0.349 0.000 2.581 82 Y HA 0.619 5.175 4.550 0.011 0.000 0.345 82 Y C -0.729 175.044 175.900 -0.211 0.000 1.036 82 Y CA -1.686 56.284 58.100 -0.217 0.000 1.042 82 Y CB 0.757 39.131 38.460 -0.143 0.000 1.289 82 Y HN 0.331 nan 8.280 nan 0.000 0.471 83 V N 2.753 122.643 119.914 -0.039 0.000 2.427 83 V HA 0.049 4.176 4.120 0.012 0.000 0.268 83 V C 0.061 176.189 176.094 0.057 0.000 1.046 83 V CA 0.342 62.591 62.300 -0.084 0.000 0.970 83 V CB 0.813 32.591 31.823 -0.075 0.000 1.001 83 V HN 1.009 nan 8.190 nan 0.000 0.476 84 D N 2.864 123.222 120.400 -0.070 0.000 2.262 84 D HA 0.061 4.708 4.640 0.012 0.000 0.212 84 D C 0.692 177.035 176.300 0.071 0.000 0.964 84 D CA 1.207 55.232 54.000 0.041 0.000 0.875 84 D CB 0.497 41.248 40.800 -0.082 0.000 0.996 84 D HN 0.745 nan 8.370 nan 0.000 0.497 85 S N -1.748 113.992 115.700 0.066 0.000 2.611 85 S HA 0.522 4.999 4.470 0.012 0.000 0.270 85 S C -1.382 173.291 174.600 0.122 0.000 1.131 85 S CA -1.035 57.192 58.200 0.045 0.000 0.826 85 S CB 1.042 64.233 63.200 -0.015 0.000 1.095 85 S HN 0.303 nan 8.310 nan 0.000 0.461 86 Y N -2.244 118.029 120.300 -0.044 0.000 2.702 86 Y HA 0.834 5.391 4.550 0.012 0.000 0.336 86 Y C -0.738 175.139 175.900 -0.038 0.000 1.203 86 Y CA -0.667 57.395 58.100 -0.063 0.000 1.072 86 Y CB 0.920 39.364 38.460 -0.026 0.000 1.327 86 Y HN 0.942 nan 8.280 nan 0.000 0.456 87 T N 1.707 116.302 114.554 0.068 0.000 2.910 87 T HA 0.748 5.105 4.350 0.012 0.000 0.287 87 T C -1.671 173.079 174.700 0.084 0.000 1.050 87 T CA -0.859 61.256 62.100 0.025 0.000 1.011 87 T CB 1.355 70.207 68.868 -0.027 0.000 1.195 87 T HN 0.855 nan 8.240 nan 0.000 0.540 88 I N 2.176 122.700 120.570 -0.077 0.000 2.582 88 I HA 0.605 4.782 4.170 0.012 0.000 0.292 88 I C -1.560 174.313 176.117 -0.406 0.000 1.066 88 I CA -1.262 59.792 61.300 -0.410 0.000 1.053 88 I CB 1.507 39.148 38.000 -0.599 0.000 1.241 88 I HN 0.610 nan 8.210 nan 0.000 0.421 89 I N 7.465 127.763 120.570 -0.453 0.000 2.382 89 I HA 0.222 4.399 4.170 0.012 0.000 0.286 89 I C -0.637 175.298 176.117 -0.304 0.000 1.002 89 I CA -0.315 60.843 61.300 -0.237 0.000 1.135 89 I CB 1.609 39.559 38.000 -0.082 0.000 1.288 89 I HN 0.643 nan 8.210 nan 0.000 0.448 90 Y N 3.358 123.619 120.300 -0.065 0.000 2.503 90 Y HA 0.182 4.739 4.550 0.012 0.000 0.278 90 Y C 0.812 176.689 175.900 -0.039 0.000 1.111 90 Y CA 0.208 58.269 58.100 -0.064 0.000 1.270 90 Y CB 0.282 38.717 38.460 -0.041 0.000 1.063 90 Y HN 0.471 nan 8.280 nan 0.000 0.548 91 N N 0.534 119.302 118.700 0.114 0.000 2.262 91 N HA 0.120 4.867 4.740 0.012 0.000 0.295 91 N C -1.329 174.207 175.510 0.044 0.000 1.161 91 N CA -0.511 52.583 53.050 0.072 0.000 0.767 91 N CB 1.856 40.389 38.487 0.075 0.000 1.499 91 N HN 0.051 nan 8.380 nan 0.000 0.476 92 D N -0.652 119.765 120.400 0.029 0.000 2.414 92 D HA 0.092 4.740 4.640 0.012 0.000 0.251 92 D C 0.183 176.504 176.300 0.034 0.000 1.252 92 D CA 0.038 54.051 54.000 0.023 0.000 0.999 92 D CB 0.515 41.319 40.800 0.006 0.000 1.093 92 D HN 0.248 nan 8.370 nan 0.000 0.515 93 D N -1.172 119.248 120.400 0.033 0.000 2.348 93 D HA -0.042 4.605 4.640 0.012 0.000 0.216 93 D C 0.807 177.125 176.300 0.029 0.000 0.970 93 D CA 0.681 54.705 54.000 0.039 0.000 0.889 93 D CB -0.000 40.825 40.800 0.041 0.000 0.912 93 D HN 0.416 nan 8.370 nan 0.000 0.524 94 E N -0.886 119.327 120.200 0.021 0.000 2.474 94 E HA 0.298 4.655 4.350 0.012 0.000 0.195 94 E C 1.395 178.006 176.600 0.019 0.000 1.039 94 E CA 0.304 56.715 56.400 0.017 0.000 0.881 94 E CB 0.504 30.210 29.700 0.011 0.000 0.970 94 E HN 0.173 nan 8.360 nan 0.000 0.486 95 G N 0.643 109.458 108.800 0.024 0.000 2.176 95 G HA2 -0.250 3.717 3.960 0.012 0.000 0.232 95 G HA3 -0.250 3.717 3.960 0.012 0.000 0.232 95 G C -0.088 174.825 174.900 0.023 0.000 0.986 95 G CA -0.339 44.776 45.100 0.025 0.000 0.643 95 G HN 0.199 nan 8.290 nan 0.000 0.522 96 N N 1.055 119.766 118.700 0.019 0.000 2.497 96 N HA 0.203 4.951 4.740 0.012 0.000 0.268 96 N C 0.333 175.857 175.510 0.023 0.000 1.171 96 N CA 0.088 53.148 53.050 0.016 0.000 0.948 96 N CB 1.126 39.618 38.487 0.010 0.000 1.069 96 N HN 0.447 nan 8.380 nan 0.000 0.460 97 K N 2.886 123.301 120.400 0.024 0.000 2.412 97 K HA 0.102 4.429 4.320 0.012 0.000 0.281 97 K C -0.311 176.307 176.600 0.030 0.000 1.027 97 K CA -0.191 56.118 56.287 0.037 0.000 0.989 97 K CB 0.451 32.969 32.500 0.031 0.000 0.935 97 K HN 0.422 nan 8.250 nan 0.000 0.475 98 L N 4.472 125.716 121.223 0.035 0.000 2.331 98 L HA 0.123 4.470 4.340 0.012 0.000 0.278 98 L C 1.531 178.411 176.870 0.017 0.000 1.106 98 L CA -0.401 54.446 54.840 0.011 0.000 0.824 98 L CB 1.383 43.434 42.059 -0.013 0.000 1.142 98 L HN 0.890 nan 8.230 nan 0.000 0.443 99 A N 3.378 126.203 122.820 0.008 0.000 1.884 99 A HA -0.184 4.143 4.320 0.012 0.000 0.219 99 A C 0.922 178.514 177.584 0.013 0.000 1.197 99 A CA 1.467 53.510 52.037 0.010 0.000 0.637 99 A CB -0.277 18.724 19.000 0.002 0.000 0.827 99 A HN 0.793 nan 8.150 nan 0.000 0.450 100 Q N -0.264 119.536 119.800 -0.000 0.000 2.357 100 Q HA 0.416 4.764 4.340 0.012 0.000 0.266 100 Q C -2.713 173.266 176.000 -0.035 0.000 1.021 100 Q CA -2.274 53.530 55.803 0.002 0.000 0.784 100 Q CB 1.875 30.615 28.738 0.004 0.000 1.243 100 Q HN 0.207 nan 8.270 nan 0.000 0.465 101 P HA -0.056 nan 4.420 nan 0.000 0.268 101 P C -0.859 176.278 177.300 -0.272 0.000 1.208 101 P CA -0.088 62.861 63.100 -0.252 0.000 0.777 101 P CB 0.596 32.000 31.700 -0.494 0.000 0.875 102 V N 3.630 123.364 119.914 -0.301 0.000 2.439 102 V HA 0.238 4.365 4.120 0.012 0.000 0.282 102 V C -0.365 175.546 176.094 -0.304 0.000 1.039 102 V CA -0.177 62.016 62.300 -0.179 0.000 0.913 102 V CB 0.133 31.895 31.823 -0.101 0.000 0.983 102 V HN 0.376 nan 8.190 nan 0.000 0.460 103 Y N 4.247 124.477 120.300 -0.118 0.000 2.387 103 Y HA 0.572 5.129 4.550 0.012 0.000 0.336 103 Y C 0.156 175.964 175.900 -0.153 0.000 1.067 103 Y CA -1.118 56.892 58.100 -0.150 0.000 1.114 103 Y CB 1.480 39.800 38.460 -0.232 0.000 1.208 103 Y HN 0.331 nan 8.280 nan 0.000 0.458 104 I N 3.278 123.767 120.570 -0.135 0.000 2.312 104 I HA 0.554 4.731 4.170 0.012 0.000 0.290 104 I C -0.009 175.971 176.117 -0.228 0.000 1.008 104 I CA -0.757 60.317 61.300 -0.376 0.000 1.226 104 I CB 0.447 37.844 38.000 -1.004 0.000 1.371 104 I HN 0.670 nan 8.210 nan 0.000 0.468 105 A N 6.577 129.282 122.820 -0.192 0.000 2.374 105 A HA 0.733 5.060 4.320 0.012 0.000 0.317 105 A C -1.026 176.468 177.584 -0.149 0.000 1.094 105 A CA -0.621 51.352 52.037 -0.107 0.000 0.765 105 A CB 1.697 20.623 19.000 -0.123 0.000 1.268 105 A HN 0.558 nan 8.150 nan 0.000 0.438 106 L N 3.372 124.533 121.223 -0.104 0.000 2.260 106 L HA 0.460 4.807 4.340 0.012 0.000 0.289 106 L C -0.872 175.876 176.870 -0.203 0.000 1.057 106 L CA -0.199 54.568 54.840 -0.122 0.000 0.811 106 L CB 0.262 42.278 42.059 -0.071 0.000 1.184 106 L HN 0.499 nan 8.230 nan 0.000 0.429 107 I N 6.009 126.422 120.570 -0.262 0.000 2.359 107 I HA 0.465 4.642 4.170 0.012 0.000 0.294 107 I C 0.408 176.193 176.117 -0.552 0.000 0.987 107 I CA -0.253 60.792 61.300 -0.425 0.000 1.225 107 I CB 1.222 38.991 38.000 -0.386 0.000 1.366 107 I HN 0.679 nan 8.210 nan 0.000 0.466 108 R N 4.630 124.582 120.500 -0.913 0.000 2.930 108 R HA 0.739 5.086 4.340 0.012 0.000 0.257 108 R C -1.530 174.110 176.300 -1.100 0.000 1.107 108 R CA -0.760 54.836 56.100 -0.840 0.000 0.999 108 R CB 2.128 32.023 30.300 -0.673 0.000 1.209 108 R HN 0.247 nan 8.270 nan 0.000 0.486 109 F N 0.545 120.420 119.950 -0.126 0.000 2.556 109 F HA 0.378 4.911 4.527 0.011 0.000 0.314 109 F C -2.089 173.836 175.800 0.208 0.000 1.106 109 F CA -2.744 55.309 58.000 0.090 0.000 0.911 109 F CB 1.586 40.609 39.000 0.038 0.000 1.190 109 F HN 0.190 nan 8.300 nan 0.000 0.448 110 P HA 0.031 nan 4.420 nan 0.000 0.261 110 P C -0.175 177.213 177.300 0.147 0.000 1.183 110 P CA 0.573 63.809 63.100 0.227 0.000 0.761 110 P CB 0.309 32.079 31.700 0.117 0.000 0.785 111 N N 0.066 118.823 118.700 0.094 0.000 2.850 111 N HA -0.130 4.617 4.740 0.012 0.000 0.249 111 N C -0.496 175.016 175.510 0.004 0.000 1.060 111 N CA 0.946 54.014 53.050 0.029 0.000 0.825 111 N CB -1.331 37.161 38.487 0.009 0.000 1.132 111 N HN 0.376 nan 8.380 nan 0.000 0.564 112 I N 1.109 121.710 120.570 0.051 0.000 2.404 112 I HA 0.232 4.409 4.170 0.012 0.000 0.293 112 I C 0.680 176.800 176.117 0.005 0.000 0.992 112 I CA -0.664 60.644 61.300 0.014 0.000 1.149 112 I CB 1.595 39.655 38.000 0.100 0.000 1.315 112 I HN -0.144 nan 8.210 nan 0.000 0.446 113 E N 3.708 123.848 120.200 -0.100 0.000 2.373 113 E HA 0.498 4.855 4.350 0.012 0.000 0.267 113 E C 0.817 177.468 176.600 0.085 0.000 1.032 113 E CA 0.207 56.582 56.400 -0.041 0.000 0.889 113 E CB 0.837 30.430 29.700 -0.179 0.000 0.984 113 E HN 0.864 nan 8.360 nan 0.000 0.425 114 G N 0.939 109.814 108.800 0.124 0.000 2.542 114 G HA2 0.166 4.133 3.960 0.012 0.000 0.235 114 G HA3 0.166 4.133 3.960 0.012 0.000 0.235 114 G C 0.162 175.117 174.900 0.092 0.000 1.286 114 G CA 0.051 45.231 45.100 0.132 0.000 0.904 114 G HN 1.105 nan 8.290 nan 0.000 0.577 115 G N -2.378 106.471 108.800 0.082 0.000 2.315 115 G HA2 0.595 4.562 3.960 0.012 0.000 0.294 115 G HA3 0.595 4.562 3.960 0.012 0.000 0.294 115 G C -1.725 173.201 174.900 0.044 0.000 1.300 115 G CA -0.216 44.916 45.100 0.052 0.000 0.843 115 G HN 1.377 nan 8.290 nan 0.000 0.527 116 L N 0.337 121.563 121.223 0.005 0.000 2.376 116 L HA 0.516 4.863 4.340 0.012 0.000 0.275 116 L C -0.636 176.178 176.870 -0.093 0.000 0.987 116 L CA -0.891 53.947 54.840 -0.004 0.000 0.828 116 L CB 1.938 44.015 42.059 0.030 0.000 1.249 116 L HN 0.486 nan 8.230 nan 0.000 0.409 117 L N 3.781 124.959 121.223 -0.075 0.000 2.369 117 L HA 0.358 4.705 4.340 0.012 0.000 0.279 117 L C -0.562 176.101 176.870 -0.344 0.000 1.108 117 L CA 0.521 55.271 54.840 -0.149 0.000 0.852 117 L CB 0.265 42.314 42.059 -0.017 0.000 1.169 117 L HN 0.648 nan 8.230 nan 0.000 0.452 118 C N 3.347 122.438 119.300 -0.350 0.000 2.889 118 C HA 0.484 4.951 4.460 0.012 0.000 0.307 118 C C -0.709 174.054 174.990 -0.378 0.000 1.251 118 C CA -1.156 57.626 59.018 -0.392 0.000 1.593 118 C CB 1.595 29.172 27.740 -0.271 0.000 2.104 118 C HN 0.584 nan 8.230 nan 0.000 0.476 119 Y N 1.258 121.448 120.300 -0.182 0.000 2.319 119 Y HA 0.503 5.061 4.550 0.013 0.000 0.328 119 Y C 0.650 176.468 175.900 -0.137 0.000 1.133 119 Y CA 0.064 58.082 58.100 -0.137 0.000 1.265 119 Y CB 0.445 38.846 38.460 -0.097 0.000 1.218 119 Y HN 0.820 nan 8.280 nan 0.000 0.508 120 A N 3.326 126.185 122.820 0.066 0.000 2.386 120 A HA 0.804 5.131 4.320 0.012 0.000 0.311 120 A C -0.825 176.767 177.584 0.014 0.000 1.068 120 A CA -0.781 51.223 52.037 -0.056 0.000 0.743 120 A CB 1.404 20.279 19.000 -0.209 0.000 1.258 120 A HN 0.768 nan 8.150 nan 0.000 0.429 121 E N 0.065 120.225 120.200 -0.065 0.000 2.393 121 E HA 0.662 5.019 4.350 0.012 0.000 0.273 121 E C 0.052 176.577 176.600 -0.125 0.000 0.918 121 E CA -0.243 56.151 56.400 -0.010 0.000 0.773 121 E CB 2.502 32.209 29.700 0.012 0.000 1.275 121 E HN 1.695 nan 8.360 nan 0.000 0.451 122 G N 1.611 110.360 108.800 -0.084 0.000 2.378 122 G HA2 -0.197 3.770 3.960 0.012 0.000 0.198 122 G HA3 -0.197 3.770 3.960 0.012 0.000 0.198 122 G C -0.842 173.957 174.900 -0.170 0.000 1.223 122 G CA -0.821 44.211 45.100 -0.113 0.000 1.088 122 G HN 0.456 nan 8.290 nan 0.000 0.530 123 N N 1.155 119.755 118.700 -0.167 0.000 3.303 123 N HA 0.308 5.055 4.740 0.012 0.000 0.304 123 N C 0.443 175.791 175.510 -0.270 0.000 1.302 123 N CA 0.151 53.107 53.050 -0.156 0.000 1.213 123 N CB 0.670 39.104 38.487 -0.089 0.000 1.481 123 N HN 0.523 nan 8.380 nan 0.000 0.546 124 V N 1.730 121.325 119.914 -0.531 0.000 2.585 124 V HA 0.045 4.172 4.120 0.012 0.000 0.296 124 V C 0.593 176.378 176.094 -0.516 0.000 1.035 124 V CA 0.227 62.067 62.300 -0.766 0.000 1.084 124 V CB 0.027 30.870 31.823 -1.633 0.000 0.953 124 V HN 0.467 nan 8.190 nan 0.000 0.483 125 K N 3.136 123.345 120.400 -0.318 0.000 2.533 125 K HA 0.694 5.021 4.320 0.012 0.000 0.272 125 K C -1.159 175.482 176.600 0.069 0.000 0.985 125 K CA -0.985 55.285 56.287 -0.029 0.000 0.876 125 K CB 1.966 34.479 32.500 0.021 0.000 1.452 125 K HN 0.243 nan 8.250 nan 0.000 0.439 126 V N 1.509 121.572 119.914 0.249 0.000 2.673 126 V HA 0.291 4.418 4.120 0.012 0.000 0.303 126 V C 1.145 177.295 176.094 0.094 0.000 1.046 126 V CA 2.378 64.793 62.300 0.192 0.000 1.126 126 V CB -0.041 31.872 31.823 0.150 0.000 0.934 126 V HN 1.110 nan 8.190 nan 0.000 0.487 127 G N 4.220 113.085 108.800 0.110 0.000 2.225 127 G HA2 -0.146 3.821 3.960 0.012 0.000 0.254 127 G HA3 -0.146 3.821 3.960 0.012 0.000 0.254 127 G C 0.527 175.448 174.900 0.034 0.000 0.988 127 G CA 0.183 45.320 45.100 0.061 0.000 0.625 127 G HN 1.955 nan 8.290 nan 0.000 0.527 128 A N 0.387 123.216 122.820 0.015 0.000 2.462 128 A HA 0.704 5.031 4.320 0.012 0.000 0.243 128 A C 0.841 178.419 177.584 -0.009 0.000 1.076 128 A CA 1.425 53.445 52.037 -0.028 0.000 0.773 128 A CB 0.136 19.086 19.000 -0.084 0.000 1.010 128 A HN 1.931 nan 8.150 nan 0.000 0.493 129 K N 0.617 121.005 120.400 -0.020 0.000 2.401 129 K HA 0.530 4.857 4.320 0.012 0.000 0.278 129 K C 0.155 176.720 176.600 -0.059 0.000 1.018 129 K CA 0.354 56.632 56.287 -0.015 0.000 0.981 129 K CB 0.127 32.620 32.500 -0.013 0.000 0.933 129 K HN 2.064 nan 8.250 nan 0.000 0.477 130 A N 1.385 124.159 122.820 -0.078 0.000 2.330 130 A HA 0.641 4.968 4.320 0.012 0.000 0.327 130 A C -0.319 177.214 177.584 -0.086 0.000 1.155 130 A CA -0.633 51.333 52.037 -0.118 0.000 0.803 130 A CB 1.129 20.024 19.000 -0.175 0.000 1.208 130 A HN 0.701 nan 8.150 nan 0.000 0.477 131 K N 3.404 123.754 120.400 -0.082 0.000 2.235 131 K HA 0.556 4.883 4.320 0.012 0.000 0.266 131 K C -0.729 175.815 176.600 -0.094 0.000 0.980 131 K CA -0.411 55.843 56.287 -0.055 0.000 0.849 131 K CB 0.741 33.221 32.500 -0.035 0.000 1.098 131 K HN 0.619 nan 8.250 nan 0.000 0.445 132 I N 6.277 126.778 120.570 -0.114 0.000 2.436 132 I HA 0.104 4.281 4.170 0.012 0.000 0.289 132 I C 1.441 177.421 176.117 -0.228 0.000 1.083 132 I CA 0.103 61.239 61.300 -0.272 0.000 1.372 132 I CB 0.688 38.365 38.000 -0.540 0.000 1.408 132 I HN 0.633 nan 8.210 nan 0.000 0.516 133 L N 4.021 125.129 121.223 -0.192 0.000 2.298 133 L HA 0.125 4.472 4.340 0.012 0.000 0.209 133 L C 0.952 177.777 176.870 -0.074 0.000 1.084 133 L CA 0.691 55.477 54.840 -0.090 0.000 0.816 133 L CB -0.005 42.016 42.059 -0.063 0.000 0.967 133 L HN 0.585 nan 8.230 nan 0.000 0.460 134 S N -1.459 114.137 115.700 -0.174 0.000 2.571 134 S HA 0.425 4.902 4.470 0.012 0.000 0.284 134 S C -0.325 174.156 174.600 -0.200 0.000 1.128 134 S CA -0.595 57.566 58.200 -0.064 0.000 0.970 134 S CB 0.966 64.168 63.200 0.004 0.000 1.039 134 S HN 0.099 nan 8.310 nan 0.000 0.485 135 F N 2.117 122.085 119.950 0.031 0.000 2.727 135 F HA 0.353 4.887 4.527 0.012 0.000 0.302 135 F C 1.409 177.258 175.800 0.081 0.000 1.097 135 F CA -0.257 57.761 58.000 0.030 0.000 1.330 135 F CB 0.272 39.268 39.000 -0.006 0.000 1.084 135 F HN 0.564 nan 8.300 nan 0.000 0.578 136 Q N 0.766 120.704 119.800 0.230 0.000 2.352 136 Q HA -0.041 4.306 4.340 0.012 0.000 0.260 136 Q C -0.418 175.751 176.000 0.282 0.000 0.976 136 Q CA -0.367 55.586 55.803 0.249 0.000 0.881 136 Q CB 0.700 29.557 28.738 0.198 0.000 1.235 136 Q HN 0.378 nan 8.270 nan 0.000 0.419 137 W N 5.812 127.225 121.300 0.189 0.000 2.272 137 W HA 0.323 4.990 4.660 0.011 0.000 0.318 137 W C -2.414 174.226 176.519 0.201 0.000 1.255 137 W CA -1.987 55.480 57.345 0.204 0.000 1.200 137 W CB 0.855 30.495 29.460 0.300 0.000 1.170 137 W HN 0.592 nan 8.180 nan 0.000 0.549 138 P HA 0.121 nan 4.420 nan 0.000 0.275 138 P C -0.505 176.586 177.300 -0.349 0.000 1.227 138 P CA -0.319 62.285 63.100 -0.828 0.000 0.781 138 P CB 0.733 32.046 31.700 -0.645 0.000 0.906 139 L N 3.077 124.024 121.223 -0.461 0.000 2.483 139 L HA 0.130 4.477 4.340 0.012 0.000 0.275 139 L C 1.273 178.062 176.870 -0.135 0.000 1.220 139 L CA 0.941 55.641 54.840 -0.234 0.000 0.833 139 L CB -0.147 41.754 42.059 -0.263 0.000 1.102 139 L HN 0.282 nan 8.230 nan 0.000 0.490 140 R N 1.583 122.025 120.500 -0.096 0.000 2.494 140 R HA 0.734 5.081 4.340 0.012 0.000 0.305 140 R C -1.121 175.103 176.300 -0.126 0.000 0.959 140 R CA -0.781 55.293 56.100 -0.043 0.000 0.864 140 R CB 2.031 32.323 30.300 -0.014 0.000 1.159 140 R HN 0.516 nan 8.270 nan 0.000 0.446 141 V N -0.505 119.341 119.914 -0.113 0.000 3.001 141 V HA 0.743 4.870 4.120 0.012 0.000 0.314 141 V C -0.928 175.094 176.094 -0.121 0.000 1.099 141 V CA -1.062 61.154 62.300 -0.141 0.000 0.989 141 V CB 2.134 33.854 31.823 -0.171 0.000 1.040 141 V HN 0.835 nan 8.190 nan 0.000 0.434 142 K N 1.422 121.750 120.400 -0.121 0.000 2.385 142 K HA 0.881 5.209 4.320 0.012 0.000 0.248 142 K C -1.806 174.710 176.600 -0.139 0.000 0.955 142 K CA -0.908 55.306 56.287 -0.122 0.000 0.816 142 K CB 2.501 34.949 32.500 -0.087 0.000 1.250 142 K HN 0.551 nan 8.250 nan 0.000 0.434 143 V N 2.614 122.427 119.914 -0.168 0.000 2.378 143 V HA 0.192 4.319 4.120 0.012 0.000 0.288 143 V C -0.527 175.490 176.094 -0.128 0.000 1.016 143 V CA -0.854 61.346 62.300 -0.167 0.000 0.840 143 V CB 1.274 32.952 31.823 -0.243 0.000 0.994 143 V HN 0.836 nan 8.190 nan 0.000 0.431 144 D N 0.000 120.345 120.400 -0.091 0.000 6.856 144 D HA 0.000 4.647 4.640 0.012 0.000 0.175 144 D CA 0.000 53.960 54.000 -0.066 0.000 0.868 144 D CB 0.000 40.772 40.800 -0.047 0.000 0.688 144 D HN 0.000 nan 8.370 nan 0.000 0.683