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 1swk_1_B DATA FIRST_RESID 16 DATA SEQUENCE GITGTWYNQL GSTFIVTAGA DGALTGTYES AVGNAESRYV LTGRYDSAPA DATA SEQUENCE TDGSGTALGW TVAFKNNYRN AHSATTWSGQ YVGGAEARIN TQWLLTSGTT DATA SEQUENCE EANAWKSTLV GHDTFTK 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 16 G HA2 0.000 nan 3.960 nan 0.000 0.244 16 G HA3 0.000 3.964 3.960 0.006 0.000 0.244 16 G C 0.000 174.857 174.900 -0.071 0.000 0.946 16 G CA 0.000 45.084 45.100 -0.027 0.000 0.502 17 I N 1.894 122.243 120.570 -0.369 0.000 2.584 17 I HA 0.084 4.258 4.170 0.006 0.000 0.255 17 I C 1.387 177.528 176.117 0.039 0.000 1.145 17 I CA 0.854 62.014 61.300 -0.234 0.000 1.462 17 I CB 0.081 37.723 38.000 -0.596 0.000 1.102 17 I HN -0.026 nan 8.210 nan 0.000 0.433 18 T N 1.461 115.950 114.554 -0.109 0.000 2.946 18 T HA 0.401 4.754 4.350 0.006 0.000 0.311 18 T C 0.291 174.954 174.700 -0.061 0.000 1.063 18 T CA 0.922 62.959 62.100 -0.105 0.000 1.139 18 T CB 0.507 69.299 68.868 -0.127 0.000 0.994 18 T HN 0.650 nan 8.240 nan 0.000 0.547 19 G N 1.991 110.716 108.800 -0.126 0.000 2.325 19 G HA2 0.209 4.173 3.960 0.006 0.000 0.285 19 G HA3 0.209 4.173 3.960 0.006 0.000 0.285 19 G C -0.922 173.791 174.900 -0.311 0.000 1.303 19 G CA -0.913 44.040 45.100 -0.246 0.000 0.970 19 G HN 0.705 nan 8.290 nan 0.000 0.490 20 T N 1.002 115.297 114.554 -0.430 0.000 2.770 20 T HA 0.603 4.956 4.350 0.006 0.000 0.283 20 T C -1.038 173.373 174.700 -0.482 0.000 0.988 20 T CA 0.113 61.986 62.100 -0.378 0.000 0.957 20 T CB 0.602 69.314 68.868 -0.259 0.000 0.930 20 T HN 0.472 nan 8.240 nan 0.000 0.443 21 W N 2.180 123.243 121.300 -0.394 0.000 2.706 21 W HA 0.669 5.333 4.660 0.005 0.000 0.346 21 W C -0.885 175.530 176.519 -0.173 0.000 1.071 21 W CA -0.967 56.307 57.345 -0.119 0.000 1.206 21 W CB 0.917 30.387 29.460 0.015 0.000 1.413 21 W HN 0.534 nan 8.180 nan 0.000 0.542 22 Y N 2.119 122.712 120.300 0.489 0.000 2.446 22 Y HA 0.328 4.881 4.550 0.006 0.000 0.345 22 Y C 0.454 176.569 175.900 0.358 0.000 0.984 22 Y CA -1.109 57.204 58.100 0.355 0.000 1.058 22 Y CB 1.467 40.029 38.460 0.170 0.000 1.220 22 Y HN 0.435 nan 8.280 nan 0.000 0.455 23 N N 0.560 119.422 118.700 0.270 0.000 2.518 23 N HA 0.094 4.838 4.740 0.006 0.000 0.284 23 N C 0.758 176.289 175.510 0.034 0.000 1.230 23 N CA -0.787 52.209 53.050 -0.091 0.000 0.941 23 N CB 0.512 38.556 38.487 -0.739 0.000 1.219 23 N HN 0.640 nan 8.380 nan 0.000 0.560 24 Q N -0.087 119.708 119.800 -0.007 0.000 2.376 24 Q HA -0.127 4.216 4.340 0.006 0.000 0.211 24 Q C 0.751 176.774 176.000 0.039 0.000 0.986 24 Q CA 1.568 57.390 55.803 0.031 0.000 0.886 24 Q CB -0.539 28.215 28.738 0.026 0.000 0.927 24 Q HN 0.774 nan 8.270 nan 0.000 0.457 25 L N -0.762 120.486 121.223 0.042 0.000 2.529 25 L HA 0.250 4.594 4.340 0.006 0.000 0.223 25 L C 1.289 178.206 176.870 0.078 0.000 1.113 25 L CA 0.455 55.329 54.840 0.057 0.000 0.861 25 L CB 0.082 42.180 42.059 0.064 0.000 1.012 25 L HN 0.464 nan 8.230 nan 0.000 0.461 26 G N -0.401 108.465 108.800 0.110 0.000 2.144 26 G HA2 -0.236 3.728 3.960 0.006 0.000 0.218 26 G HA3 -0.236 3.728 3.960 0.006 0.000 0.218 26 G C 0.211 175.221 174.900 0.183 0.000 0.988 26 G CA 0.130 45.321 45.100 0.152 0.000 0.659 26 G HN 0.260 nan 8.290 nan 0.000 0.522 27 S N 0.425 116.215 115.700 0.150 0.000 2.592 27 S HA 0.636 5.110 4.470 0.006 0.000 0.271 27 S C 0.388 174.994 174.600 0.011 0.000 1.326 27 S CA 0.436 58.684 58.200 0.080 0.000 1.024 27 S CB 1.470 64.737 63.200 0.110 0.000 0.921 27 S HN 0.484 nan 8.310 nan 0.000 0.527 28 T N 2.866 117.306 114.554 -0.189 0.000 2.807 28 T HA 0.509 4.863 4.350 0.006 0.000 0.279 28 T C -1.196 173.262 174.700 -0.404 0.000 0.993 28 T CA -0.355 61.553 62.100 -0.321 0.000 0.970 28 T CB 0.631 69.334 68.868 -0.276 0.000 0.950 28 T HN 0.443 nan 8.240 nan 0.000 0.441 29 F N 4.385 124.037 119.950 -0.496 0.000 2.500 29 F HA 0.637 5.168 4.527 0.007 0.000 0.349 29 F C -1.588 174.037 175.800 -0.292 0.000 1.127 29 F CA -2.121 55.599 58.000 -0.466 0.000 0.998 29 F CB 0.229 38.910 39.000 -0.532 0.000 1.237 29 F HN 0.405 nan 8.300 nan 0.000 0.439 30 I N 7.276 127.654 120.570 -0.320 0.000 2.328 30 I HA 0.460 4.634 4.170 0.006 0.000 0.287 30 I C -0.761 175.083 176.117 -0.456 0.000 1.012 30 I CA -0.712 60.367 61.300 -0.368 0.000 1.195 30 I CB 1.354 39.224 38.000 -0.216 0.000 1.350 30 I HN 0.336 nan 8.210 nan 0.000 0.464 31 V N 2.697 122.265 119.914 -0.577 0.000 2.769 31 V HA 0.702 4.826 4.120 0.006 0.000 0.312 31 V C -0.080 175.831 176.094 -0.305 0.000 1.061 31 V CA -0.557 61.427 62.300 -0.527 0.000 0.931 31 V CB 1.774 33.113 31.823 -0.806 0.000 1.010 31 V HN 0.663 nan 8.190 nan 0.000 0.433 32 T N 2.412 116.825 114.554 -0.234 0.000 2.824 32 T HA 0.735 5.088 4.350 0.006 0.000 0.282 32 T C -0.071 174.529 174.700 -0.167 0.000 0.993 32 T CA -0.272 61.723 62.100 -0.175 0.000 0.967 32 T CB 1.693 70.491 68.868 -0.117 0.000 0.960 32 T HN 1.149 nan 8.240 nan 0.000 0.441 33 A N 2.474 125.172 122.820 -0.202 0.000 2.252 33 A HA 0.729 5.053 4.320 0.006 0.000 0.309 33 A C 0.754 178.331 177.584 -0.010 0.000 1.285 33 A CA -0.602 51.299 52.037 -0.225 0.000 0.900 33 A CB 0.058 18.686 19.000 -0.620 0.000 1.157 33 A HN 0.981 nan 8.150 nan 0.000 0.536 34 G N 0.524 109.407 108.800 0.138 0.000 2.448 34 G HA2 0.486 4.450 3.960 0.006 0.000 0.285 34 G HA3 0.486 4.450 3.960 0.006 0.000 0.285 34 G C 1.008 176.018 174.900 0.183 0.000 1.176 34 G CA 0.113 45.285 45.100 0.120 0.000 0.852 34 G HN 1.217 nan 8.290 nan 0.000 0.530 35 A N 1.173 124.051 122.820 0.096 0.000 1.972 35 A HA -0.081 4.243 4.320 0.006 0.000 0.219 35 A C 2.040 179.635 177.584 0.019 0.000 1.169 35 A CA 2.149 54.231 52.037 0.075 0.000 0.635 35 A CB -0.402 18.620 19.000 0.038 0.000 0.810 35 A HN 0.655 nan 8.150 nan 0.000 0.446 36 D N -0.887 119.515 120.400 0.004 0.000 2.158 36 D HA 0.084 4.728 4.640 0.006 0.000 0.197 36 D C 1.321 177.545 176.300 -0.126 0.000 0.995 36 D CA 1.452 55.428 54.000 -0.040 0.000 0.846 36 D CB -0.781 40.006 40.800 -0.021 0.000 0.941 36 D HN 1.036 nan 8.370 nan 0.000 0.456 37 G N -0.596 108.107 108.800 -0.163 0.000 2.157 37 G HA2 0.179 4.143 3.960 0.006 0.000 0.114 37 G HA3 0.179 4.143 3.960 0.006 0.000 0.114 37 G C 0.074 174.901 174.900 -0.121 0.000 1.041 37 G CA -0.011 44.789 45.100 -0.500 0.000 0.714 37 G HN 0.678 nan 8.290 nan 0.000 0.492 38 A N -0.206 122.689 122.820 0.125 0.000 2.316 38 A HA 0.857 5.181 4.320 0.006 0.000 0.284 38 A C -0.393 177.336 177.584 0.242 0.000 1.115 38 A CA -0.259 51.873 52.037 0.158 0.000 0.812 38 A CB 1.128 20.178 19.000 0.085 0.000 1.064 38 A HN 0.911 nan 8.150 nan 0.000 0.489 39 L N 1.899 123.221 121.223 0.164 0.000 2.343 39 L HA 0.595 4.939 4.340 0.006 0.000 0.278 39 L C -0.186 176.698 176.870 0.024 0.000 0.996 39 L CA 0.436 55.319 54.840 0.071 0.000 0.831 39 L CB 1.759 43.888 42.059 0.115 0.000 1.232 39 L HN 0.818 nan 8.230 nan 0.000 0.413 40 T N 1.195 115.727 114.554 -0.036 0.000 2.893 40 T HA 0.972 5.326 4.350 0.006 0.000 0.293 40 T C -0.040 174.604 174.700 -0.093 0.000 1.027 40 T CA -0.494 61.581 62.100 -0.041 0.000 0.988 40 T CB 2.155 71.007 68.868 -0.027 0.000 1.043 40 T HN 0.845 nan 8.240 nan 0.000 0.461 41 G N 1.190 109.947 108.800 -0.072 0.000 2.356 41 G HA2 0.596 4.560 3.960 0.006 0.000 0.281 41 G HA3 0.596 4.560 3.960 0.006 0.000 0.281 41 G C -1.138 173.737 174.900 -0.042 0.000 1.246 41 G CA -0.131 44.911 45.100 -0.096 0.000 0.889 41 G HN 1.166 nan 8.290 nan 0.000 0.486 42 T N -2.711 111.823 114.554 -0.034 0.000 2.896 42 T HA 0.707 5.060 4.350 0.006 0.000 0.297 42 T C -1.660 173.107 174.700 0.112 0.000 1.108 42 T CA -0.644 61.479 62.100 0.038 0.000 1.004 42 T CB 2.527 71.400 68.868 0.009 0.000 1.159 42 T HN 1.111 nan 8.240 nan 0.000 0.499 43 Y N 0.035 120.370 120.300 0.058 0.000 2.442 43 Y HA 0.623 5.176 4.550 0.005 0.000 0.344 43 Y C -0.547 175.491 175.900 0.229 0.000 0.976 43 Y CA -0.762 57.401 58.100 0.106 0.000 1.040 43 Y CB 2.026 40.508 38.460 0.036 0.000 1.228 43 Y HN 0.911 nan 8.280 nan 0.000 0.451 44 E N 3.245 123.427 120.200 -0.030 0.000 2.218 44 E HA 0.311 4.665 4.350 0.006 0.000 0.263 44 E C -1.535 175.158 176.600 0.154 0.000 0.879 44 E CA -0.505 56.004 56.400 0.181 0.000 0.762 44 E CB 1.679 31.427 29.700 0.080 0.000 1.166 44 E HN 0.518 nan 8.360 nan 0.000 0.415 45 S N 2.685 118.617 115.700 0.387 0.000 2.422 45 S HA 0.383 4.857 4.470 0.006 0.000 0.308 45 S C 0.874 175.587 174.600 0.189 0.000 1.097 45 S CA 0.058 58.455 58.200 0.328 0.000 1.099 45 S CB 1.117 64.516 63.200 0.332 0.000 0.976 45 S HN 0.649 nan 8.310 nan 0.000 0.471 46 A N 4.442 127.345 122.820 0.138 0.000 2.024 46 A HA 0.129 4.453 4.320 0.006 0.000 0.220 46 A C 1.010 178.634 177.584 0.067 0.000 1.164 46 A CA 1.641 53.737 52.037 0.097 0.000 0.643 46 A CB -0.585 18.471 19.000 0.094 0.000 0.806 46 A HN 1.291 nan 8.150 nan 0.000 0.451 47 V N -6.162 113.783 119.914 0.052 0.000 3.141 47 V HA 0.856 4.980 4.120 0.006 0.000 0.312 47 V C 0.229 176.289 176.094 -0.058 0.000 1.157 47 V CA -0.312 61.990 62.300 0.003 0.000 1.041 47 V CB 0.872 32.692 31.823 -0.006 0.000 1.071 47 V HN 2.039 nan 8.190 nan 0.000 0.441 48 G N 1.754 110.507 108.800 -0.078 0.000 2.728 48 G HA2 -0.178 3.786 3.960 0.006 0.000 0.294 48 G HA3 -0.178 3.786 3.960 0.006 0.000 0.294 48 G C -0.353 174.487 174.900 -0.101 0.000 1.342 48 G CA 0.084 45.100 45.100 -0.140 0.000 0.866 48 G HN 1.784 nan 8.290 nan 0.000 0.534 49 N N 1.286 119.908 118.700 -0.129 0.000 3.050 49 N HA 0.559 5.303 4.740 0.006 0.000 0.289 49 N C 0.174 175.666 175.510 -0.030 0.000 1.209 49 N CA 1.009 54.020 53.050 -0.064 0.000 1.154 49 N CB -0.578 37.868 38.487 -0.068 0.000 1.444 49 N HN 1.440 nan 8.380 nan 0.000 0.529 50 A N 1.864 124.713 122.820 0.048 0.000 2.572 50 A HA 0.748 5.072 4.320 0.006 0.000 0.295 50 A C -1.264 176.489 177.584 0.283 0.000 1.072 50 A CA -0.778 51.405 52.037 0.242 0.000 0.691 50 A CB 1.280 20.377 19.000 0.162 0.000 1.291 50 A HN 0.544 nan 8.150 nan 0.000 0.404 51 E N 0.697 121.133 120.200 0.393 0.000 2.378 51 E HA 0.632 4.985 4.350 0.006 0.000 0.283 51 E C -0.247 176.480 176.600 0.212 0.000 0.979 51 E CA -0.235 56.309 56.400 0.240 0.000 0.795 51 E CB 1.201 30.979 29.700 0.130 0.000 1.221 51 E HN 1.453 nan 8.360 nan 0.000 0.428 52 S N 0.380 116.171 115.700 0.152 0.000 3.513 52 S HA -0.187 4.287 4.470 0.006 0.000 0.636 52 S C -0.397 174.213 174.600 0.017 0.000 2.452 52 S CA 0.473 58.741 58.200 0.113 0.000 2.644 52 S CB -0.147 63.225 63.200 0.286 0.000 0.331 52 S HN 0.656 nan 8.310 nan 0.000 1.787 53 R N 0.027 120.492 120.500 -0.059 0.000 2.500 53 R HA 0.524 4.868 4.340 0.006 0.000 0.275 53 R C -1.125 174.995 176.300 -0.300 0.000 1.051 53 R CA -0.051 56.015 56.100 -0.056 0.000 1.088 53 R CB 0.429 30.719 30.300 -0.018 0.000 1.063 53 R HN 0.525 nan 8.270 nan 0.000 0.511 54 Y N -0.385 119.955 120.300 0.067 0.000 2.442 54 Y HA 0.207 4.761 4.550 0.007 0.000 0.344 54 Y C 0.131 176.019 175.900 -0.020 0.000 0.976 54 Y CA -0.868 57.230 58.100 -0.004 0.000 1.040 54 Y CB 1.851 40.260 38.460 -0.085 0.000 1.228 54 Y HN 0.208 nan 8.280 nan 0.000 0.451 55 V N 5.265 125.236 119.914 0.094 0.000 2.637 55 V HA 0.203 4.326 4.120 0.006 0.000 0.296 55 V C -0.137 175.988 176.094 0.051 0.000 1.046 55 V CA -0.069 62.259 62.300 0.048 0.000 1.066 55 V CB 0.490 32.325 31.823 0.020 0.000 0.968 55 V HN 0.594 nan 8.190 nan 0.000 0.483 56 L N 3.488 124.739 121.223 0.047 0.000 2.301 56 L HA 1.041 5.384 4.340 0.006 0.000 0.264 56 L C -0.392 176.515 176.870 0.062 0.000 1.016 56 L CA -0.221 54.659 54.840 0.066 0.000 0.821 56 L CB 2.303 44.393 42.059 0.053 0.000 1.346 56 L HN 0.538 nan 8.230 nan 0.000 0.429 57 T N -0.604 114.021 114.554 0.118 0.000 2.889 57 T HA 0.857 5.211 4.350 0.006 0.000 0.315 57 T C -0.679 174.135 174.700 0.190 0.000 1.291 57 T CA 0.124 62.291 62.100 0.112 0.000 1.028 57 T CB 1.487 70.400 68.868 0.076 0.000 1.235 57 T HN 1.414 nan 8.240 nan 0.000 0.491 58 G N 2.295 111.201 108.800 0.177 0.000 2.489 58 G HA2 0.656 4.620 3.960 0.006 0.000 0.305 58 G HA3 0.656 4.620 3.960 0.006 0.000 0.305 58 G C -2.067 172.948 174.900 0.192 0.000 1.311 58 G CA -0.782 44.456 45.100 0.230 0.000 0.813 58 G HN 0.717 nan 8.290 nan 0.000 0.480 59 R N -1.051 119.573 120.500 0.207 0.000 2.837 59 R HA 0.659 5.002 4.340 0.006 0.000 0.271 59 R C -1.572 174.883 176.300 0.259 0.000 0.993 59 R CA -0.725 55.479 56.100 0.175 0.000 0.931 59 R CB 1.777 32.125 30.300 0.079 0.000 1.206 59 R HN 0.912 nan 8.270 nan 0.000 0.474 60 Y N -2.273 118.059 120.300 0.053 0.000 2.571 60 Y HA 0.359 4.913 4.550 0.006 0.000 0.341 60 Y C -0.789 175.130 175.900 0.032 0.000 1.076 60 Y CA -1.534 56.595 58.100 0.049 0.000 1.029 60 Y CB 1.223 39.698 38.460 0.026 0.000 1.308 60 Y HN 0.455 nan 8.280 nan 0.000 0.461 61 D N 2.156 122.576 120.400 0.033 0.000 2.357 61 D HA 0.057 4.700 4.640 0.006 0.000 0.265 61 D C 0.869 177.104 176.300 -0.109 0.000 1.334 61 D CA 0.718 54.684 54.000 -0.058 0.000 0.984 61 D CB 0.633 41.464 40.800 0.050 0.000 1.077 61 D HN 0.689 nan 8.370 nan 0.000 0.514 62 S N 2.331 117.808 115.700 -0.372 0.000 2.660 62 S HA 0.136 4.610 4.470 0.006 0.000 0.228 62 S C 0.862 175.440 174.600 -0.036 0.000 0.966 62 S CA 0.009 58.065 58.200 -0.240 0.000 0.940 62 S CB 0.150 63.135 63.200 -0.358 0.000 0.773 62 S HN 0.440 nan 8.310 nan 0.000 0.535 63 A N 2.157 124.966 122.820 -0.019 0.000 3.365 63 A HA 0.537 4.861 4.320 0.006 0.000 0.258 63 A C -2.570 175.033 177.584 0.032 0.000 0.964 63 A CA -1.188 50.856 52.037 0.012 0.000 0.988 63 A CB 0.353 19.349 19.000 -0.007 0.000 1.193 63 A HN 0.431 nan 8.150 nan 0.000 0.508 64 P HA 0.421 nan 4.420 nan 0.000 0.272 64 P C 0.457 177.794 177.300 0.062 0.000 1.240 64 P CA 0.069 63.213 63.100 0.074 0.000 0.791 64 P CB 0.876 32.644 31.700 0.113 0.000 0.978 65 A N 1.441 124.296 122.820 0.059 0.000 2.429 65 A HA 0.355 4.679 4.320 0.006 0.000 0.242 65 A C 0.756 178.373 177.584 0.056 0.000 1.088 65 A CA 0.455 52.521 52.037 0.049 0.000 0.784 65 A CB -0.689 18.337 19.000 0.044 0.000 1.038 65 A HN 0.650 nan 8.150 nan 0.000 0.501 66 T N -1.744 112.838 114.554 0.046 0.000 3.514 66 T HA 0.466 4.820 4.350 0.006 0.000 0.259 66 T C -0.665 174.059 174.700 0.040 0.000 1.466 66 T CA 0.092 62.220 62.100 0.047 0.000 1.562 66 T CB -0.072 68.822 68.868 0.043 0.000 0.924 66 T HN 0.637 nan 8.240 nan 0.000 0.678 67 D N -0.381 120.044 120.400 0.041 0.000 2.520 67 D HA 0.337 4.981 4.640 0.006 0.000 0.223 67 D C 1.555 177.877 176.300 0.037 0.000 1.186 67 D CA 0.153 54.174 54.000 0.035 0.000 0.821 67 D CB -0.065 40.754 40.800 0.031 0.000 1.072 67 D HN 0.658 nan 8.370 nan 0.000 0.518 68 G N -0.254 108.573 108.800 0.045 0.000 2.211 68 G HA2 -0.218 3.746 3.960 0.006 0.000 0.201 68 G HA3 -0.218 3.746 3.960 0.006 0.000 0.201 68 G C 0.338 175.267 174.900 0.048 0.000 0.997 68 G CA -0.032 45.094 45.100 0.044 0.000 0.652 68 G HN 0.323 nan 8.290 nan 0.000 0.500 69 S N 0.825 116.557 115.700 0.054 0.000 2.572 69 S HA 0.530 5.004 4.470 0.006 0.000 0.279 69 S C 1.197 175.846 174.600 0.081 0.000 1.341 69 S CA 0.309 58.545 58.200 0.060 0.000 1.043 69 S CB 1.153 64.388 63.200 0.058 0.000 0.887 69 S HN 1.187 nan 8.310 nan 0.000 0.516 70 G N 1.041 109.892 108.800 0.086 0.000 2.588 70 G HA2 0.400 4.364 3.960 0.006 0.000 0.278 70 G HA3 0.400 4.364 3.960 0.006 0.000 0.278 70 G C -0.626 174.369 174.900 0.159 0.000 1.307 70 G CA -0.540 44.634 45.100 0.123 0.000 1.016 70 G HN 0.593 nan 8.290 nan 0.000 0.503 71 T N 0.829 115.522 114.554 0.231 0.000 2.733 71 T HA 0.543 4.897 4.350 0.006 0.000 0.294 71 T C 0.574 175.402 174.700 0.212 0.000 0.956 71 T CA -0.031 62.208 62.100 0.232 0.000 0.987 71 T CB 1.069 70.109 68.868 0.287 0.000 0.920 71 T HN 0.793 nan 8.240 nan 0.000 0.470 72 A N 4.051 126.970 122.820 0.164 0.000 2.462 72 A HA 0.639 4.963 4.320 0.006 0.000 0.243 72 A C -0.122 177.573 177.584 0.185 0.000 1.076 72 A CA -0.308 51.818 52.037 0.148 0.000 0.773 72 A CB -0.309 18.753 19.000 0.103 0.000 1.010 72 A HN 0.799 nan 8.150 nan 0.000 0.493 73 L N -0.560 120.777 121.223 0.190 0.000 2.630 73 L HA 1.059 5.403 4.340 0.006 0.000 0.258 73 L C -0.065 176.926 176.870 0.201 0.000 1.072 73 L CA -0.114 54.868 54.840 0.237 0.000 0.885 73 L CB 1.119 43.357 42.059 0.299 0.000 1.502 73 L HN 1.195 nan 8.230 nan 0.000 0.406 74 G N -1.587 107.363 108.800 0.250 0.000 2.646 74 G HA2 0.655 4.619 3.960 0.006 0.000 0.291 74 G HA3 0.655 4.619 3.960 0.006 0.000 0.291 74 G C -2.571 172.528 174.900 0.332 0.000 1.445 74 G CA -0.053 45.142 45.100 0.160 0.000 0.814 74 G HN 1.513 nan 8.290 nan 0.000 0.495 75 W N -0.557 120.814 121.300 0.118 0.000 3.146 75 W HA 0.779 5.443 4.660 0.006 0.000 0.319 75 W C -1.066 175.552 176.519 0.165 0.000 1.258 75 W CA -1.172 56.227 57.345 0.090 0.000 1.189 75 W CB 0.814 30.276 29.460 0.003 0.000 1.412 75 W HN 0.617 nan 8.180 nan 0.000 0.567 76 T N 1.677 116.432 114.554 0.335 0.000 2.912 76 T HA 0.690 5.043 4.350 0.006 0.000 0.288 76 T C -1.400 173.445 174.700 0.242 0.000 1.030 76 T CA -0.718 61.511 62.100 0.215 0.000 1.020 76 T CB 1.903 70.830 68.868 0.098 0.000 1.056 76 T HN 0.466 nan 8.240 nan 0.000 0.480 77 V N 1.816 121.803 119.914 0.122 0.000 2.524 77 V HA 0.664 4.788 4.120 0.006 0.000 0.297 77 V C -0.216 175.702 176.094 -0.295 0.000 1.035 77 V CA -1.019 61.190 62.300 -0.152 0.000 0.867 77 V CB 1.462 33.032 31.823 -0.421 0.000 1.004 77 V HN 1.120 nan 8.190 nan 0.000 0.426 78 A N 4.531 127.225 122.820 -0.211 0.000 2.276 78 A HA 0.736 5.059 4.320 0.006 0.000 0.300 78 A C -0.374 177.054 177.584 -0.261 0.000 1.235 78 A CA -0.212 51.739 52.037 -0.144 0.000 0.867 78 A CB -0.020 18.966 19.000 -0.022 0.000 1.137 78 A HN 0.699 nan 8.150 nan 0.000 0.527 79 F N 2.273 122.125 119.950 -0.164 0.000 2.666 79 F HA 0.214 4.746 4.527 0.008 0.000 0.362 79 F C 1.009 176.783 175.800 -0.043 0.000 1.190 79 F CA 0.662 58.409 58.000 -0.422 0.000 1.328 79 F CB 0.038 38.731 39.000 -0.511 0.000 1.682 79 F HN 0.540 nan 8.300 nan 0.000 0.623 80 K N 2.449 123.009 120.400 0.268 0.000 2.397 80 K HA 0.429 4.753 4.320 0.006 0.000 0.253 80 K C -0.914 175.860 176.600 0.289 0.000 0.932 80 K CA -0.574 55.877 56.287 0.273 0.000 0.795 80 K CB 1.241 33.821 32.500 0.134 0.000 1.159 80 K HN 0.416 nan 8.250 nan 0.000 0.424 81 N N 1.553 120.349 118.700 0.159 0.000 3.439 81 N HA 0.093 4.836 4.740 0.006 0.000 0.313 81 N C -0.116 175.287 175.510 -0.179 0.000 1.598 81 N CA -0.711 52.276 53.050 -0.105 0.000 0.830 81 N CB 0.040 38.283 38.487 -0.406 0.000 1.849 81 N HN 0.560 nan 8.380 nan 0.000 0.598 82 N N -1.390 117.063 118.700 -0.412 0.000 2.223 82 N HA -0.097 4.647 4.740 0.006 0.000 0.185 82 N C 0.345 175.730 175.510 -0.208 0.000 1.016 82 N CA 1.308 54.130 53.050 -0.379 0.000 0.863 82 N CB -0.060 38.087 38.487 -0.565 0.000 0.983 82 N HN 0.394 nan 8.380 nan 0.000 0.429 83 Y N -0.014 120.270 120.300 -0.026 0.000 2.347 83 Y HA 0.267 4.820 4.550 0.006 0.000 0.294 83 Y C 1.065 176.981 175.900 0.026 0.000 1.117 83 Y CA 0.485 58.581 58.100 -0.006 0.000 1.184 83 Y CB 0.203 38.649 38.460 -0.023 0.000 1.047 83 Y HN -0.185 nan 8.280 nan 0.000 0.546 84 R N -0.057 120.552 120.500 0.182 0.000 2.739 84 R HA 0.340 4.683 4.340 0.006 0.000 0.271 84 R C -1.645 174.747 176.300 0.154 0.000 1.010 84 R CA -0.882 55.319 56.100 0.168 0.000 0.897 84 R CB 2.022 32.466 30.300 0.240 0.000 1.236 84 R HN -0.057 nan 8.270 nan 0.000 0.466 85 N N 0.168 118.897 118.700 0.048 0.000 2.480 85 N HA 0.319 5.062 4.740 0.006 0.000 0.289 85 N C -0.679 174.684 175.510 -0.245 0.000 1.073 85 N CA -0.170 52.847 53.050 -0.055 0.000 0.885 85 N CB 2.073 40.495 38.487 -0.109 0.000 1.421 85 N HN 0.694 nan 8.380 nan 0.000 0.503 86 A N 2.141 124.881 122.820 -0.133 0.000 2.238 86 A HA 0.156 4.480 4.320 0.006 0.000 0.210 86 A C -0.022 177.500 177.584 -0.104 0.000 1.179 86 A CA 0.189 52.141 52.037 -0.141 0.000 0.827 86 A CB -0.485 18.475 19.000 -0.068 0.000 0.856 86 A HN 0.805 nan 8.150 nan 0.000 0.488 87 H N 0.393 119.492 119.070 0.049 0.000 2.692 87 H HA -0.145 4.415 4.556 0.006 0.000 0.316 87 H C 0.104 175.442 175.328 0.016 0.000 1.176 87 H CA 0.793 56.858 56.048 0.029 0.000 1.142 87 H CB -2.249 27.521 29.762 0.012 0.000 1.475 87 H HN 0.788 nan 8.280 nan 0.000 0.423 88 S N -1.591 114.181 115.700 0.120 0.000 2.588 88 S HA 0.920 5.394 4.470 0.006 0.000 0.275 88 S C -0.449 174.218 174.600 0.112 0.000 1.130 88 S CA -0.383 57.863 58.200 0.078 0.000 0.855 88 S CB 3.459 66.665 63.200 0.010 0.000 1.116 88 S HN 0.828 nan 8.310 nan 0.000 0.472 89 A N 1.205 124.063 122.820 0.064 0.000 2.414 89 A HA 0.852 5.176 4.320 0.006 0.000 0.306 89 A C -0.476 177.096 177.584 -0.021 0.000 1.054 89 A CA -0.748 51.315 52.037 0.044 0.000 0.724 89 A CB 1.720 20.723 19.000 0.005 0.000 1.267 89 A HN 0.828 nan 8.150 nan 0.000 0.418 90 T N 1.878 116.395 114.554 -0.063 0.000 2.841 90 T HA 0.705 5.059 4.350 0.006 0.000 0.283 90 T C -0.133 174.329 174.700 -0.396 0.000 1.000 90 T CA -0.197 61.698 62.100 -0.341 0.000 0.977 90 T CB 1.481 69.947 68.868 -0.671 0.000 0.979 90 T HN 0.983 nan 8.240 nan 0.000 0.446 91 T N 0.111 114.402 114.554 -0.438 0.000 2.829 91 T HA 0.626 4.979 4.350 0.006 0.000 0.280 91 T C -1.025 173.369 174.700 -0.509 0.000 0.999 91 T CA -0.870 61.032 62.100 -0.329 0.000 0.983 91 T CB 1.208 69.981 68.868 -0.158 0.000 0.968 91 T HN 0.536 nan 8.240 nan 0.000 0.446 92 W N 1.880 122.827 121.300 -0.588 0.000 2.475 92 W HA 0.582 5.245 4.660 0.005 0.000 0.317 92 W C 0.076 176.266 176.519 -0.548 0.000 1.046 92 W CA -0.796 56.145 57.345 -0.673 0.000 1.215 92 W CB 2.146 30.681 29.460 -1.542 0.000 1.335 92 W HN 0.740 nan 8.180 nan 0.000 0.471 93 S N 2.082 117.724 115.700 -0.096 0.000 2.532 93 S HA 0.891 5.365 4.470 0.006 0.000 0.299 93 S C -0.084 174.529 174.600 0.022 0.000 1.105 93 S CA 0.171 58.346 58.200 -0.041 0.000 1.018 93 S CB 1.549 64.731 63.200 -0.031 0.000 1.021 93 S HN 0.788 nan 8.310 nan 0.000 0.483 94 G N 2.822 111.661 108.800 0.064 0.000 2.441 94 G HA2 0.460 4.424 3.960 0.006 0.000 0.225 94 G HA3 0.460 4.424 3.960 0.006 0.000 0.225 94 G C -2.140 172.842 174.900 0.136 0.000 1.200 94 G CA -0.431 44.730 45.100 0.103 0.000 0.947 94 G HN 0.972 nan 8.290 nan 0.000 0.484 95 Q N -1.316 118.579 119.800 0.158 0.000 2.391 95 Q HA 0.558 4.902 4.340 0.006 0.000 0.279 95 Q C -1.884 174.233 176.000 0.195 0.000 1.028 95 Q CA -1.047 54.862 55.803 0.177 0.000 0.836 95 Q CB 2.483 31.304 28.738 0.138 0.000 1.414 95 Q HN 0.779 nan 8.270 nan 0.000 0.397 96 Y N 1.818 122.169 120.300 0.084 0.000 2.393 96 Y HA 0.424 4.978 4.550 0.007 0.000 0.338 96 Y C -1.201 174.758 175.900 0.098 0.000 1.029 96 Y CA -0.232 57.905 58.100 0.063 0.000 1.239 96 Y CB 0.955 39.434 38.460 0.033 0.000 1.170 96 Y HN 0.499 nan 8.280 nan 0.000 0.515 97 V N 7.927 127.615 119.914 -0.376 0.000 2.313 97 V HA 0.453 4.577 4.120 0.006 0.000 0.278 97 V C 0.651 176.413 176.094 -0.554 0.000 1.017 97 V CA -0.332 61.779 62.300 -0.315 0.000 0.823 97 V CB 0.731 32.496 31.823 -0.097 0.000 1.010 97 V HN 1.031 nan 8.190 nan 0.000 0.443 98 G N 2.729 111.199 108.800 -0.549 0.000 2.562 98 G HA2 0.728 4.692 3.960 0.006 0.000 0.275 98 G HA3 0.728 4.692 3.960 0.006 0.000 0.275 98 G C 0.326 175.187 174.900 -0.066 0.000 1.196 98 G CA 0.392 45.307 45.100 -0.308 0.000 0.908 98 G HN 1.381 nan 8.290 nan 0.000 0.524 99 G N -1.156 107.653 108.800 0.014 0.000 2.297 99 G HA2 0.403 4.367 3.960 0.006 0.000 0.209 99 G HA3 0.403 4.367 3.960 0.006 0.000 0.209 99 G C 1.084 175.998 174.900 0.023 0.000 1.267 99 G CA 0.718 45.832 45.100 0.023 0.000 1.127 99 G HN 1.650 nan 8.290 nan 0.000 0.498 100 A N -0.604 122.227 122.820 0.019 0.000 1.837 100 A HA 0.162 4.486 4.320 0.006 0.000 0.216 100 A C 1.285 178.881 177.584 0.019 0.000 1.210 100 A CA 2.558 54.606 52.037 0.018 0.000 0.632 100 A CB -0.458 18.552 19.000 0.017 0.000 0.843 100 A HN 0.742 nan 8.150 nan 0.000 0.448 101 E N 0.758 120.973 120.200 0.025 0.000 1.986 101 E HA 0.505 4.859 4.350 0.006 0.000 0.264 101 E C -0.408 176.224 176.600 0.054 0.000 1.023 101 E CA -0.092 56.332 56.400 0.040 0.000 0.834 101 E CB 0.306 30.035 29.700 0.049 0.000 1.111 101 E HN 0.472 nan 8.360 nan 0.000 0.417 102 A N 4.983 127.841 122.820 0.063 0.000 2.566 102 A HA 0.105 4.429 4.320 0.006 0.000 0.245 102 A C 0.296 178.030 177.584 0.251 0.000 1.056 102 A CA 0.527 52.630 52.037 0.110 0.000 0.757 102 A CB 0.186 19.296 19.000 0.183 0.000 0.979 102 A HN 0.570 nan 8.150 nan 0.000 0.508 103 R N 1.314 121.900 120.500 0.144 0.000 2.744 103 R HA 0.635 4.979 4.340 0.006 0.000 0.279 103 R C -1.350 175.030 176.300 0.133 0.000 0.977 103 R CA -0.611 55.627 56.100 0.231 0.000 0.906 103 R CB 2.022 32.409 30.300 0.145 0.000 1.197 103 R HN 0.701 nan 8.270 nan 0.000 0.463 104 I N 2.961 123.658 120.570 0.212 0.000 2.420 104 I HA 0.260 4.434 4.170 0.006 0.000 0.282 104 I C -0.785 175.522 176.117 0.317 0.000 1.019 104 I CA -0.794 60.614 61.300 0.179 0.000 1.130 104 I CB 1.432 39.444 38.000 0.020 0.000 1.262 104 I HN 0.346 nan 8.210 nan 0.000 0.454 105 N N 5.186 124.027 118.700 0.236 0.000 2.434 105 N HA 0.416 5.160 4.740 0.006 0.000 0.272 105 N C -0.194 175.458 175.510 0.238 0.000 1.040 105 N CA -0.196 52.992 53.050 0.230 0.000 0.956 105 N CB 1.812 40.388 38.487 0.148 0.000 1.108 105 N HN 0.603 nan 8.380 nan 0.000 0.481 106 T N -1.139 113.590 114.554 0.292 0.000 2.901 106 T HA 0.502 4.856 4.350 0.006 0.000 0.293 106 T C -0.579 174.254 174.700 0.223 0.000 1.084 106 T CA -0.927 61.337 62.100 0.273 0.000 1.008 106 T CB 2.073 71.196 68.868 0.425 0.000 1.170 106 T HN 0.287 nan 8.240 nan 0.000 0.509 107 Q N 0.827 120.695 119.800 0.113 0.000 2.345 107 Q HA 0.557 4.901 4.340 0.006 0.000 0.268 107 Q C -1.097 174.860 176.000 -0.072 0.000 1.054 107 Q CA -0.985 54.800 55.803 -0.030 0.000 0.835 107 Q CB 2.536 31.220 28.738 -0.089 0.000 1.339 107 Q HN 0.849 nan 8.270 nan 0.000 0.447 108 W N 1.582 122.749 121.300 -0.222 0.000 2.962 108 W HA 0.704 5.367 4.660 0.005 0.000 0.341 108 W C -2.028 174.271 176.519 -0.367 0.000 1.155 108 W CA -1.042 56.012 57.345 -0.485 0.000 1.165 108 W CB 0.721 29.579 29.460 -1.004 0.000 1.435 108 W HN 0.421 nan 8.180 nan 0.000 0.546 109 L N 3.702 124.919 121.223 -0.009 0.000 2.356 109 L HA 0.416 4.760 4.340 0.006 0.000 0.277 109 L C -0.828 176.059 176.870 0.029 0.000 0.996 109 L CA -1.036 53.810 54.840 0.010 0.000 0.822 109 L CB 1.728 43.743 42.059 -0.073 0.000 1.256 109 L HN 0.249 nan 8.230 nan 0.000 0.413 110 L N 3.247 124.550 121.223 0.133 0.000 2.298 110 L HA 0.592 4.936 4.340 0.006 0.000 0.284 110 L C -0.367 176.493 176.870 -0.017 0.000 1.013 110 L CA 0.259 55.090 54.840 -0.014 0.000 0.824 110 L CB 1.583 43.613 42.059 -0.048 0.000 1.221 110 L HN 0.454 nan 8.230 nan 0.000 0.418 111 T N 3.369 117.899 114.554 -0.040 0.000 2.823 111 T HA 0.613 4.967 4.350 0.006 0.000 0.279 111 T C -0.320 174.364 174.700 -0.027 0.000 0.998 111 T CA -0.372 61.708 62.100 -0.033 0.000 0.994 111 T CB 1.238 70.087 68.868 -0.030 0.000 0.960 111 T HN 0.663 nan 8.240 nan 0.000 0.448 112 S N 1.233 116.912 115.700 -0.034 0.000 2.501 112 S HA 0.649 5.123 4.470 0.006 0.000 0.301 112 S C 0.609 175.199 174.600 -0.017 0.000 1.096 112 S CA -0.873 57.316 58.200 -0.017 0.000 1.063 112 S CB 1.510 64.690 63.200 -0.034 0.000 1.042 112 S HN 0.917 nan 8.310 nan 0.000 0.494 113 G N 1.970 110.775 108.800 0.009 0.000 2.365 113 G HA2 0.449 4.413 3.960 0.006 0.000 0.249 113 G HA3 0.449 4.413 3.960 0.006 0.000 0.249 113 G C 0.067 174.943 174.900 -0.040 0.000 1.288 113 G CA -0.094 44.993 45.100 -0.022 0.000 0.887 113 G HN 0.721 nan 8.290 nan 0.000 0.524 114 T N -1.302 113.221 114.554 -0.052 0.000 2.841 114 T HA 0.651 5.005 4.350 0.006 0.000 0.296 114 T C -0.024 174.648 174.700 -0.047 0.000 1.166 114 T CA -0.637 61.427 62.100 -0.060 0.000 1.007 114 T CB 1.910 70.725 68.868 -0.087 0.000 1.253 114 T HN 0.530 nan 8.240 nan 0.000 0.511 115 T N -0.029 114.501 114.554 -0.039 0.000 2.847 115 T HA 0.298 4.652 4.350 0.006 0.000 0.279 115 T C 1.244 175.941 174.700 -0.006 0.000 0.984 115 T CA -0.299 61.788 62.100 -0.020 0.000 0.988 115 T CB 0.597 69.458 68.868 -0.012 0.000 1.040 115 T HN 0.688 nan 8.240 nan 0.000 0.528 116 E N 1.561 121.767 120.200 0.010 0.000 2.097 116 E HA -0.099 4.255 4.350 0.006 0.000 0.196 116 E C 2.213 178.850 176.600 0.062 0.000 1.000 116 E CA 1.727 58.144 56.400 0.029 0.000 0.804 116 E CB -0.934 28.783 29.700 0.028 0.000 0.740 116 E HN 0.692 nan 8.360 nan 0.000 0.454 117 A N 1.108 123.965 122.820 0.062 0.000 1.908 117 A HA -0.168 4.156 4.320 0.006 0.000 0.218 117 A C 1.690 179.375 177.584 0.167 0.000 1.181 117 A CA 1.637 53.740 52.037 0.110 0.000 0.627 117 A CB -0.299 18.750 19.000 0.081 0.000 0.818 117 A HN 0.137 nan 8.150 nan 0.000 0.445 118 N N -0.469 118.255 118.700 0.040 0.000 2.270 118 N HA 0.261 5.005 4.740 0.006 0.000 0.198 118 N C 1.356 176.709 175.510 -0.262 0.000 1.117 118 N CA 0.745 53.714 53.050 -0.136 0.000 0.845 118 N CB 0.047 38.440 38.487 -0.157 0.000 0.980 118 N HN 0.437 nan 8.380 nan 0.000 0.486 119 A N 1.201 123.986 122.820 -0.059 0.000 1.978 119 A HA -0.136 4.188 4.320 0.006 0.000 0.220 119 A C 1.903 179.466 177.584 -0.036 0.000 1.170 119 A CA 0.950 52.962 52.037 -0.043 0.000 0.636 119 A CB -0.927 18.093 19.000 0.033 0.000 0.810 119 A HN 0.642 nan 8.150 nan 0.000 0.448 120 W N 1.164 122.459 121.300 -0.009 0.000 2.421 120 W HA -0.113 4.549 4.660 0.003 0.000 0.270 120 W C 0.872 177.385 176.519 -0.011 0.000 1.233 120 W CA 1.205 58.543 57.345 -0.011 0.000 1.226 120 W CB -0.488 28.966 29.460 -0.011 0.000 1.121 120 W HN 0.515 nan 8.180 nan 0.000 0.579 121 K N 1.266 121.152 120.400 -0.856 0.000 2.593 121 K HA 0.267 4.591 4.320 0.006 0.000 0.208 121 K C 1.068 177.417 176.600 -0.417 0.000 1.051 121 K CA 0.511 56.304 56.287 -0.823 0.000 1.111 121 K CB -0.096 31.491 32.500 -1.522 0.000 0.849 121 K HN -0.045 nan 8.250 nan 0.000 0.479 122 S N -0.632 114.918 115.700 -0.250 0.000 2.528 122 S HA 0.029 4.503 4.470 0.006 0.000 0.219 122 S C 0.380 174.921 174.600 -0.099 0.000 0.985 122 S CA -0.196 57.910 58.200 -0.157 0.000 0.914 122 S CB -0.008 63.128 63.200 -0.107 0.000 0.776 122 S HN 0.205 nan 8.310 nan 0.000 0.526 123 T N 2.467 116.972 114.554 -0.082 0.000 2.812 123 T HA 0.597 4.951 4.350 0.006 0.000 0.282 123 T C -0.697 173.982 174.700 -0.035 0.000 0.990 123 T CA -0.570 61.503 62.100 -0.045 0.000 0.960 123 T CB 1.532 70.378 68.868 -0.037 0.000 0.948 123 T HN 0.167 nan 8.240 nan 0.000 0.438 124 L N 2.801 124.029 121.223 0.008 0.000 2.334 124 L HA 0.830 5.173 4.340 0.006 0.000 0.275 124 L C -0.264 176.575 176.870 -0.052 0.000 1.036 124 L CA -1.063 53.792 54.840 0.025 0.000 0.807 124 L CB 1.763 43.922 42.059 0.167 0.000 1.231 124 L HN 0.337 nan 8.230 nan 0.000 0.438 125 V N 1.406 121.160 119.914 -0.267 0.000 2.735 125 V HA 0.984 5.108 4.120 0.006 0.000 0.310 125 V C -0.259 175.222 176.094 -1.021 0.000 1.061 125 V CA 0.105 62.066 62.300 -0.565 0.000 0.913 125 V CB 1.833 33.458 31.823 -0.331 0.000 1.005 125 V HN 0.855 nan 8.190 nan 0.000 0.428 126 G N 3.816 111.555 108.800 -1.769 0.000 2.682 126 G HA2 0.726 4.689 3.960 0.006 0.000 0.303 126 G HA3 0.726 4.689 3.960 0.006 0.000 0.303 126 G C -1.650 172.510 174.900 -1.233 0.000 1.341 126 G CA -0.266 43.842 45.100 -1.655 0.000 0.784 126 G HN 1.565 nan 8.290 nan 0.000 0.497 127 H N -1.469 117.260 119.070 -0.568 0.000 2.954 127 H HA 0.740 5.298 4.556 0.003 0.000 0.361 127 H C -1.955 173.480 175.328 0.179 0.000 1.122 127 H CA -0.986 54.961 56.048 -0.169 0.000 1.217 127 H CB 2.438 32.130 29.762 -0.117 0.000 1.776 127 H HN 0.291 nan 8.280 nan 0.000 0.533 128 D N 1.931 122.551 120.400 0.367 0.000 2.481 128 D HA 0.370 5.013 4.640 0.006 0.000 0.244 128 D C -0.541 175.855 176.300 0.159 0.000 1.057 128 D CA -0.542 53.582 54.000 0.206 0.000 0.848 128 D CB 2.397 43.297 40.800 0.166 0.000 1.388 128 D HN 0.598 nan 8.370 nan 0.000 0.475 129 T N 1.639 116.206 114.554 0.023 0.000 2.779 129 T HA 0.493 4.847 4.350 0.006 0.000 0.280 129 T C -0.564 174.168 174.700 0.053 0.000 0.987 129 T CA -0.386 61.789 62.100 0.125 0.000 0.966 129 T CB 0.198 69.153 68.868 0.146 0.000 0.933 129 T HN 0.063 nan 8.240 nan 0.000 0.442 130 F N 1.450 121.578 119.950 0.296 0.000 2.480 130 F HA 0.613 5.146 4.527 0.010 0.000 0.329 130 F C 0.953 177.052 175.800 0.498 0.000 1.091 130 F CA -0.678 57.556 58.000 0.390 0.000 0.972 130 F CB 2.125 41.367 39.000 0.405 0.000 1.150 130 F HN 0.338 nan 8.300 nan 0.000 0.467 131 T N 2.545 117.523 114.554 0.707 0.000 2.907 131 T HA 0.325 4.679 4.350 0.006 0.000 0.292 131 T C -0.199 174.740 174.700 0.399 0.000 1.043 131 T CA -1.041 61.385 62.100 0.544 0.000 1.003 131 T CB 1.817 70.866 68.868 0.301 0.000 1.084 131 T HN 0.291 nan 8.240 nan 0.000 0.483 132 K N 0.000 120.385 120.400 -0.024 0.000 2.780 132 K HA 0.000 4.324 4.320 0.006 0.000 0.191 132 K CA 0.000 56.032 56.287 -0.426 0.000 0.838 132 K CB 0.000 32.120 32.500 -0.632 0.000 1.064 132 K HN 0.000 nan 8.250 nan 0.000 0.543