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 3e5d_1_A DATA FIRST_RESID 2 DATA SEQUENCE KIEHVALWTT NLEQXKQFYV TYFGATANDL YENKTKGFNS YFLSFEDGAR DATA SEQUENCE LEIXSRTDVT GKTTGENLGW AHIAISTGTK EAVDELTEKL RQDGFAIAGE DATA SEQUENCE PRXTGDGYYE SVVLDPEGNR IEITW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.582 176.600 -0.030 0.000 0.988 2 K CA 0.000 56.278 56.287 -0.015 0.000 0.838 2 K CB 0.000 32.495 32.500 -0.008 0.000 1.064 3 I N 2.549 123.099 120.570 -0.034 0.000 2.421 3 I HA -0.016 4.154 4.170 0.000 0.000 0.291 3 I C 1.399 177.485 176.117 -0.051 0.000 1.089 3 I CA -0.003 61.259 61.300 -0.063 0.000 1.354 3 I CB 0.840 38.803 38.000 -0.063 0.000 1.413 3 I HN 0.726 nan 8.210 nan 0.000 0.513 4 E N 7.085 127.237 120.200 -0.080 0.000 2.086 4 E HA -0.062 4.289 4.350 0.000 0.000 0.190 4 E C 0.176 176.824 176.600 0.080 0.000 0.975 4 E CA 1.163 57.556 56.400 -0.012 0.000 0.813 4 E CB 0.464 30.155 29.700 -0.014 0.000 0.768 4 E HN 0.772 nan 8.360 nan 0.000 0.457 5 H N -3.256 115.815 119.070 0.003 0.000 2.967 5 H HA 0.446 5.002 4.556 0.000 0.000 0.318 5 H C -1.436 173.834 175.328 -0.097 0.000 1.375 5 H CA -0.822 55.232 56.048 0.010 0.000 1.132 5 H CB 1.011 30.856 29.762 0.138 0.000 1.848 5 H HN -0.090 nan 8.280 nan 0.000 0.524 6 V N 0.873 120.827 119.914 0.067 0.000 2.604 6 V HA 0.793 4.913 4.120 0.000 0.000 0.305 6 V C -0.638 175.408 176.094 -0.080 0.000 1.043 6 V CA 0.050 62.273 62.300 -0.128 0.000 0.888 6 V CB 0.902 32.599 31.823 -0.210 0.000 0.995 6 V HN 1.149 nan 8.190 nan 0.000 0.429 7 A N 6.045 128.760 122.820 -0.174 0.000 2.320 7 A HA 0.929 5.249 4.320 0.000 0.000 0.334 7 A C -1.228 176.176 177.584 -0.299 0.000 1.147 7 A CA -0.682 51.199 52.037 -0.259 0.000 0.820 7 A CB 1.562 20.399 19.000 -0.272 0.000 1.218 7 A HN 1.324 nan 8.150 nan 0.000 0.482 8 L N 0.952 121.984 121.223 -0.318 0.000 2.439 8 L HA 0.593 4.933 4.340 0.000 0.000 0.270 8 L C -1.593 175.172 176.870 -0.175 0.000 0.972 8 L CA -0.290 54.433 54.840 -0.195 0.000 0.836 8 L CB 1.129 43.113 42.059 -0.125 0.000 1.255 8 L HN 0.773 nan 8.230 nan 0.000 0.404 9 W N 4.343 125.646 121.300 0.006 0.000 2.304 9 W HA 0.496 5.157 4.660 0.000 0.000 0.313 9 W C 0.614 177.140 176.519 0.011 0.000 1.323 9 W CA -0.008 57.347 57.345 0.017 0.000 1.223 9 W CB 1.402 30.888 29.460 0.043 0.000 1.237 9 W HN 0.510 nan 8.180 nan 0.000 0.535 10 T N 1.548 116.294 114.554 0.320 0.000 2.907 10 T HA 0.199 4.549 4.350 0.000 0.000 0.292 10 T C 0.772 175.562 174.700 0.150 0.000 1.043 10 T CA -0.335 61.873 62.100 0.180 0.000 1.003 10 T CB 1.736 70.673 68.868 0.115 0.000 1.084 10 T HN 0.455 nan 8.240 nan 0.000 0.483 11 T N 2.055 116.669 114.554 0.101 0.000 3.033 11 T HA 0.179 4.529 4.350 0.000 0.000 0.248 11 T C 0.571 175.307 174.700 0.059 0.000 1.040 11 T CA 0.340 62.481 62.100 0.067 0.000 1.133 11 T CB -0.091 68.805 68.868 0.047 0.000 0.895 11 T HN 0.444 nan 8.240 nan 0.000 0.465 12 N N 1.534 120.275 118.700 0.068 0.000 2.776 12 N HA 0.222 4.962 4.740 0.000 0.000 0.245 12 N C 0.578 176.142 175.510 0.090 0.000 1.121 12 N CA -0.287 52.804 53.050 0.068 0.000 0.852 12 N CB 0.945 39.469 38.487 0.063 0.000 1.142 12 N HN 0.206 nan 8.380 nan 0.000 0.514 13 L N 2.610 123.888 121.223 0.091 0.000 2.013 13 L HA -0.095 4.246 4.340 0.000 0.000 0.212 13 L C 1.858 178.828 176.870 0.166 0.000 1.073 13 L CA 1.919 56.835 54.840 0.127 0.000 0.753 13 L CB -0.043 42.081 42.059 0.108 0.000 0.890 13 L HN 0.452 nan 8.230 nan 0.000 0.432 14 E N -0.328 119.962 120.200 0.150 0.000 2.072 14 E HA -0.186 4.165 4.350 0.000 0.000 0.191 14 E C 1.202 177.865 176.600 0.104 0.000 0.985 14 E CA 0.413 56.887 56.400 0.123 0.000 0.801 14 E CB -0.305 29.459 29.700 0.107 0.000 0.750 14 E HN 0.664 nan 8.360 nan 0.000 0.452 18 Q N 0.622 120.480 119.800 0.098 0.000 2.364 18 Q HA -0.092 4.249 4.340 0.000 0.000 0.207 18 Q C 1.614 177.709 176.000 0.159 0.000 0.970 18 Q CA 1.143 56.994 55.803 0.081 0.000 0.888 18 Q CB -0.180 28.591 28.738 0.054 0.000 0.951 18 Q HN 0.350 nan 8.270 nan 0.000 0.469 19 F N 1.080 121.109 119.950 0.131 0.000 2.074 19 F HA -0.124 4.403 4.527 0.000 0.000 0.293 19 F C 1.521 177.410 175.800 0.149 0.000 1.116 19 F CA 1.196 59.284 58.000 0.147 0.000 1.212 19 F CB -0.339 38.693 39.000 0.052 0.000 0.998 19 F HN -0.090 nan 8.300 nan 0.000 0.471 20 Y N -0.178 120.285 120.300 0.271 0.000 2.274 20 Y HA -0.173 4.377 4.550 0.000 0.000 0.290 20 Y C 2.456 178.411 175.900 0.091 0.000 1.145 20 Y CA 1.463 59.719 58.100 0.261 0.000 1.203 20 Y CB -0.872 37.766 38.460 0.298 0.000 0.984 20 Y HN -0.050 nan 8.280 nan 0.000 0.533 21 V N -1.043 118.940 119.914 0.115 0.000 2.323 21 V HA -0.266 3.855 4.120 0.000 0.000 0.244 21 V C 2.173 178.195 176.094 -0.121 0.000 1.041 21 V CA 2.343 64.632 62.300 -0.019 0.000 1.025 21 V CB -0.869 30.920 31.823 -0.056 0.000 0.656 21 V HN 0.399 nan 8.190 nan 0.000 0.451 22 T N -0.843 113.572 114.554 -0.232 0.000 2.737 22 T HA -0.166 4.184 4.350 0.000 0.000 0.265 22 T C 1.740 176.036 174.700 -0.674 0.000 1.038 22 T CA 2.015 63.821 62.100 -0.489 0.000 1.144 22 T CB -0.276 68.143 68.868 -0.748 0.000 0.866 22 T HN 0.512 nan 8.240 nan 0.000 0.434 23 Y N -0.840 119.144 120.300 -0.525 0.000 2.389 23 Y HA 0.302 4.852 4.550 0.000 0.000 0.292 23 Y C 1.352 176.756 175.900 -0.826 0.000 1.117 23 Y CA 0.068 57.680 58.100 -0.814 0.000 1.195 23 Y CB 0.036 37.672 38.460 -1.374 0.000 1.076 23 Y HN 0.173 nan 8.280 nan 0.000 0.548 24 F N -0.832 119.106 119.950 -0.020 0.000 2.639 24 F HA 0.423 4.950 4.527 0.000 0.000 0.302 24 F C 1.618 177.521 175.800 0.172 0.000 1.097 24 F CA -0.012 58.069 58.000 0.135 0.000 1.294 24 F CB 0.234 39.420 39.000 0.312 0.000 1.027 24 F HN 0.057 nan 8.300 nan 0.000 0.550 25 G N 0.925 109.803 108.800 0.130 0.000 2.187 25 G HA2 -0.225 3.735 3.960 0.000 0.000 0.261 25 G HA3 -0.225 3.735 3.960 0.000 0.000 0.261 25 G C 0.558 175.472 174.900 0.024 0.000 1.000 25 G CA 0.084 45.225 45.100 0.069 0.000 0.718 25 G HN 0.693 nan 8.290 nan 0.000 0.519 26 A N -0.607 122.197 122.820 -0.028 0.000 2.425 26 A HA 0.639 4.959 4.320 0.000 0.000 0.242 26 A C 0.703 178.167 177.584 -0.200 0.000 1.077 26 A CA 1.254 53.098 52.037 -0.322 0.000 0.781 26 A CB 0.488 19.216 19.000 -0.454 0.000 1.020 26 A HN 0.736 nan 8.150 nan 0.000 0.494 27 T N 1.246 115.662 114.554 -0.229 0.000 2.807 27 T HA 0.594 4.944 4.350 0.000 0.000 0.279 27 T C 0.132 174.755 174.700 -0.127 0.000 0.993 27 T CA 0.334 62.352 62.100 -0.135 0.000 0.970 27 T CB 1.331 70.143 68.868 -0.093 0.000 0.950 27 T HN 1.073 nan 8.240 nan 0.000 0.441 28 A N 3.900 126.660 122.820 -0.100 0.000 2.304 28 A HA 0.694 5.015 4.320 0.000 0.000 0.301 28 A C 0.602 178.206 177.584 0.033 0.000 1.132 28 A CA -0.808 51.189 52.037 -0.067 0.000 0.819 28 A CB 0.408 19.282 19.000 -0.211 0.000 1.094 28 A HN 0.862 nan 8.150 nan 0.000 0.492 29 N N 0.993 119.777 118.700 0.141 0.000 2.531 29 N HA 0.212 4.952 4.740 0.000 0.000 0.301 29 N C -0.961 174.694 175.510 0.242 0.000 1.310 29 N CA -0.537 52.605 53.050 0.154 0.000 0.949 29 N CB -0.095 38.483 38.487 0.152 0.000 1.111 29 N HN 0.443 nan 8.380 nan 0.000 0.565 30 D N -0.147 120.367 120.400 0.189 0.000 2.302 30 D HA 0.167 4.807 4.640 0.000 0.000 0.248 30 D C -0.060 176.327 176.300 0.145 0.000 1.094 30 D CA -0.404 53.706 54.000 0.184 0.000 0.897 30 D CB 0.737 41.603 40.800 0.110 0.000 1.200 30 D HN 0.416 nan 8.370 nan 0.000 0.429 31 L N 3.262 124.501 121.223 0.028 0.000 2.540 31 L HA 0.007 4.347 4.340 0.000 0.000 0.276 31 L C -0.830 175.976 176.870 -0.108 0.000 1.212 31 L CA 0.273 54.883 54.840 -0.382 0.000 0.893 31 L CB -0.173 41.666 42.059 -0.367 0.000 1.138 31 L HN 0.281 nan 8.230 nan 0.000 0.491 32 Y N 4.838 125.014 120.300 -0.206 0.000 2.387 32 Y HA 0.592 5.143 4.550 0.001 0.000 0.330 32 Y C -0.413 175.461 175.900 -0.045 0.000 1.133 32 Y CA -0.635 57.438 58.100 -0.044 0.000 1.152 32 Y CB 1.118 39.621 38.460 0.071 0.000 1.215 32 Y HN 0.788 nan 8.280 nan 0.000 0.466 33 E N 3.619 123.313 120.200 -0.842 0.000 2.321 33 E HA 0.229 4.579 4.350 0.000 0.000 0.278 33 E C -1.973 174.223 176.600 -0.674 0.000 0.902 33 E CA -0.818 55.241 56.400 -0.569 0.000 0.758 33 E CB 1.162 30.689 29.700 -0.288 0.000 1.213 33 E HN 0.610 nan 8.360 nan 0.000 0.426 34 N N 2.476 121.006 118.700 -0.283 0.000 2.746 34 N HA 0.107 4.847 4.740 0.000 0.000 0.250 34 N C 0.018 175.518 175.510 -0.016 0.000 1.146 34 N CA -0.173 52.809 53.050 -0.115 0.000 0.828 34 N CB 0.984 39.495 38.487 0.039 0.000 1.158 34 N HN 0.201 nan 8.380 nan 0.000 0.519 35 K N 0.254 120.626 120.400 -0.047 0.000 2.074 35 K HA -0.104 4.216 4.320 0.000 0.000 0.209 35 K C 1.617 178.221 176.600 0.008 0.000 1.048 35 K CA 2.199 58.474 56.287 -0.019 0.000 0.926 35 K CB -0.889 31.594 32.500 -0.028 0.000 0.713 35 K HN 0.635 nan 8.250 nan 0.000 0.444 36 T N 1.207 115.767 114.554 0.011 0.000 2.720 36 T HA -0.119 4.231 4.350 0.000 0.000 0.268 36 T C 1.606 176.326 174.700 0.035 0.000 1.037 36 T CA 1.381 63.493 62.100 0.019 0.000 1.144 36 T CB -0.104 68.775 68.868 0.019 0.000 0.864 36 T HN 0.265 nan 8.240 nan 0.000 0.444 37 K N 0.355 120.791 120.400 0.059 0.000 2.374 37 K HA 0.294 4.614 4.320 0.000 0.000 0.196 37 K C 1.405 178.077 176.600 0.119 0.000 1.023 37 K CA 0.438 56.776 56.287 0.084 0.000 1.103 37 K CB 0.321 32.880 32.500 0.097 0.000 0.848 37 K HN 0.445 nan 8.250 nan 0.000 0.528 38 G N 2.421 111.280 108.800 0.098 0.000 2.249 38 G HA2 -0.301 3.659 3.960 0.000 0.000 0.273 38 G HA3 -0.301 3.659 3.960 0.000 0.000 0.273 38 G C -0.285 174.700 174.900 0.143 0.000 1.036 38 G CA 0.176 45.327 45.100 0.084 0.000 0.824 38 G HN 0.374 nan 8.290 nan 0.000 0.504 39 F N 1.218 121.186 119.950 0.030 0.000 2.421 39 F HA 0.676 5.203 4.527 0.000 0.000 0.337 39 F C 0.028 175.839 175.800 0.017 0.000 1.105 39 F CA -1.134 56.917 58.000 0.085 0.000 1.049 39 F CB 1.072 40.162 39.000 0.151 0.000 1.139 39 F HN 0.087 nan 8.300 nan 0.000 0.479 40 N N 2.967 121.254 118.700 -0.689 0.000 2.242 40 N HA 0.533 5.273 4.740 0.000 0.000 0.292 40 N C -1.797 173.261 175.510 -0.754 0.000 1.125 40 N CA -0.590 52.137 53.050 -0.539 0.000 0.783 40 N CB 2.250 40.550 38.487 -0.312 0.000 1.558 40 N HN 0.660 nan 8.380 nan 0.000 0.472 41 S N 0.411 115.845 115.700 -0.444 0.000 2.565 41 S HA 0.647 5.117 4.470 0.000 0.000 0.269 41 S C -1.998 172.410 174.600 -0.321 0.000 1.153 41 S CA -0.693 57.297 58.200 -0.350 0.000 0.835 41 S CB 1.440 64.531 63.200 -0.182 0.000 1.122 41 S HN 0.468 nan 8.310 nan 0.000 0.462 42 Y N -0.114 120.095 120.300 -0.152 0.000 2.545 42 Y HA 0.719 5.269 4.550 0.000 0.000 0.348 42 Y C -1.019 174.738 175.900 -0.238 0.000 1.002 42 Y CA -1.094 56.960 58.100 -0.076 0.000 1.039 42 Y CB 1.689 40.112 38.460 -0.061 0.000 1.271 42 Y HN 0.746 nan 8.280 nan 0.000 0.467 43 F N 2.901 122.899 119.950 0.081 0.000 2.444 43 F HA 0.558 5.085 4.527 0.000 0.000 0.342 43 F C -0.699 175.066 175.800 -0.058 0.000 1.121 43 F CA -0.700 57.275 58.000 -0.041 0.000 0.997 43 F CB 1.065 40.017 39.000 -0.079 0.000 1.130 43 F HN 0.099 nan 8.300 nan 0.000 0.454 44 L N 3.376 124.600 121.223 0.001 0.000 2.282 44 L HA 0.527 4.867 4.340 0.000 0.000 0.288 44 L C -0.240 176.484 176.870 -0.243 0.000 1.033 44 L CA -0.461 54.277 54.840 -0.171 0.000 0.807 44 L CB 1.536 43.427 42.059 -0.281 0.000 1.209 44 L HN 0.509 nan 8.230 nan 0.000 0.423 45 S N 1.903 117.427 115.700 -0.293 0.000 2.509 45 S HA 0.700 5.170 4.470 0.000 0.000 0.297 45 S C -0.448 173.892 174.600 -0.432 0.000 1.118 45 S CA -0.505 57.572 58.200 -0.206 0.000 1.074 45 S CB 1.398 64.561 63.200 -0.061 0.000 1.038 45 S HN 0.259 nan 8.310 nan 0.000 0.498 46 F N 0.958 120.937 119.950 0.049 0.000 2.635 46 F HA 0.428 4.955 4.527 0.000 0.000 0.362 46 F C 2.194 178.020 175.800 0.044 0.000 1.182 46 F CA -0.894 57.139 58.000 0.056 0.000 1.119 46 F CB -0.039 38.998 39.000 0.061 0.000 1.713 46 F HN 0.628 nan 8.300 nan 0.000 0.512 47 E N -0.346 120.011 120.200 0.262 0.000 2.058 47 E HA -0.174 4.177 4.350 0.000 0.000 0.194 47 E C -0.738 175.929 176.600 0.111 0.000 0.997 47 E CA 1.907 58.391 56.400 0.141 0.000 0.801 47 E CB 0.005 29.777 29.700 0.120 0.000 0.746 47 E HN 0.675 nan 8.360 nan 0.000 0.450 48 D N -3.784 116.695 120.400 0.131 0.000 2.792 48 D HA 0.457 5.097 4.640 0.000 0.000 0.335 48 D C 0.163 176.528 176.300 0.110 0.000 1.353 48 D CA -0.161 53.897 54.000 0.096 0.000 0.839 48 D CB 0.296 41.131 40.800 0.059 0.000 1.396 48 D HN 0.228 nan 8.370 nan 0.000 0.479 49 G N -0.644 108.204 108.800 0.079 0.000 2.584 49 G HA2 0.386 4.346 3.960 0.000 0.000 0.229 49 G HA3 0.386 4.346 3.960 0.000 0.000 0.229 49 G C 0.270 175.228 174.900 0.095 0.000 1.320 49 G CA 0.480 45.620 45.100 0.068 0.000 0.891 49 G HN 1.554 nan 8.290 nan 0.000 0.573 50 A N 0.080 122.945 122.820 0.075 0.000 2.520 50 A HA 0.569 4.889 4.320 0.000 0.000 0.235 50 A C 1.030 178.735 177.584 0.202 0.000 1.065 50 A CA 1.211 53.307 52.037 0.098 0.000 0.764 50 A CB 0.104 19.124 19.000 0.034 0.000 1.002 50 A HN 0.825 nan 8.150 nan 0.000 0.502 51 R N -0.157 120.490 120.500 0.244 0.000 2.674 51 R HA 0.578 4.918 4.340 0.000 0.000 0.266 51 R C -1.129 175.327 176.300 0.260 0.000 1.016 51 R CA -0.902 55.382 56.100 0.308 0.000 1.062 51 R CB 1.046 31.526 30.300 0.301 0.000 1.142 51 R HN 0.548 nan 8.270 nan 0.000 0.517 52 L N 1.035 122.379 121.223 0.201 0.000 2.305 52 L HA 0.281 4.621 4.340 0.000 0.000 0.284 52 L C -0.592 176.144 176.870 -0.224 0.000 1.013 52 L CA -0.046 54.790 54.840 -0.005 0.000 0.819 52 L CB 1.445 43.489 42.059 -0.025 0.000 1.227 52 L HN 0.580 nan 8.230 nan 0.000 0.417 53 E N 6.090 126.043 120.200 -0.411 0.000 2.081 53 E HA 0.414 4.765 4.350 0.000 0.000 0.281 53 E C -0.530 175.754 176.600 -0.527 0.000 0.986 53 E CA -0.519 55.392 56.400 -0.815 0.000 0.796 53 E CB 0.673 29.661 29.700 -1.186 0.000 1.085 53 E HN 0.708 nan 8.360 nan 0.000 0.398 57 R N -0.360 120.229 120.500 0.150 0.000 2.604 57 R HA 0.642 4.983 4.340 0.000 0.000 0.270 57 R C 0.859 177.148 176.300 -0.019 0.000 1.052 57 R CA -0.411 55.744 56.100 0.092 0.000 0.902 57 R CB 0.441 30.902 30.300 0.268 0.000 1.233 57 R HN 0.779 nan 8.270 nan 0.000 0.455 58 T N -1.597 112.958 114.554 0.002 0.000 2.751 58 T HA -0.309 4.041 4.350 0.000 0.000 0.268 58 T C 1.182 175.852 174.700 -0.050 0.000 1.045 58 T CA 2.031 64.120 62.100 -0.019 0.000 1.142 58 T CB -0.591 68.275 68.868 -0.003 0.000 0.851 58 T HN 0.823 nan 8.240 nan 0.000 0.474 59 D N 1.085 121.443 120.400 -0.070 0.000 2.289 59 D HA 0.001 4.642 4.640 0.000 0.000 0.207 59 D C 0.629 176.823 176.300 -0.177 0.000 0.966 59 D CA -0.075 53.865 54.000 -0.100 0.000 0.868 59 D CB -0.704 40.049 40.800 -0.078 0.000 0.943 59 D HN 0.375 nan 8.370 nan 0.000 0.514 60 V N 1.121 120.858 119.914 -0.296 0.000 2.381 60 V HA 0.190 4.310 4.120 0.000 0.000 0.257 60 V C 1.195 177.143 176.094 -0.243 0.000 1.057 60 V CA 0.731 62.765 62.300 -0.443 0.000 1.013 60 V CB 0.362 31.571 31.823 -1.023 0.000 1.069 60 V HN 0.363 nan 8.190 nan 0.000 0.484 61 T N 2.932 117.388 114.554 -0.163 0.000 2.980 61 T HA 0.243 4.593 4.350 0.000 0.000 0.252 61 T C 0.982 175.650 174.700 -0.053 0.000 0.962 61 T CA 0.618 62.667 62.100 -0.085 0.000 0.932 61 T CB 0.102 68.930 68.868 -0.067 0.000 1.188 61 T HN 0.704 nan 8.240 nan 0.000 0.500 62 G N 1.988 110.753 108.800 -0.058 0.000 2.442 62 G HA2 0.454 4.414 3.960 0.000 0.000 0.249 62 G HA3 0.454 4.414 3.960 0.000 0.000 0.249 62 G C -0.709 174.188 174.900 -0.005 0.000 1.263 62 G CA -0.261 44.823 45.100 -0.027 0.000 0.846 62 G HN 0.345 nan 8.290 nan 0.000 0.555 63 K N 0.388 120.792 120.400 0.007 0.000 2.138 63 K HA 0.649 4.969 4.320 0.000 0.000 0.263 63 K C 0.559 177.173 176.600 0.024 0.000 0.965 63 K CA -0.692 55.608 56.287 0.022 0.000 0.868 63 K CB 1.638 34.149 32.500 0.020 0.000 1.083 63 K HN 0.935 nan 8.250 nan 0.000 0.443 64 T N -1.888 112.687 114.554 0.036 0.000 2.799 64 T HA 0.167 4.517 4.350 0.000 0.000 0.286 64 T C 1.662 176.379 174.700 0.029 0.000 0.973 64 T CA -0.108 62.013 62.100 0.034 0.000 1.035 64 T CB 1.188 70.085 68.868 0.048 0.000 0.932 64 T HN 0.713 nan 8.240 nan 0.000 0.469 65 T N 2.405 116.971 114.554 0.021 0.000 2.569 65 T HA 0.112 4.462 4.350 0.000 0.000 0.263 65 T C 1.421 176.132 174.700 0.018 0.000 1.074 65 T CA 1.130 63.239 62.100 0.016 0.000 1.176 65 T CB -1.059 67.815 68.868 0.011 0.000 0.863 65 T HN 0.893 nan 8.240 nan 0.000 0.410 66 G N 0.260 109.070 108.800 0.018 0.000 3.387 66 G HA2 0.538 4.499 3.960 0.000 0.000 0.194 66 G HA3 0.538 4.499 3.960 0.000 0.000 0.194 66 G C -0.941 173.973 174.900 0.024 0.000 1.417 66 G CA -0.619 44.492 45.100 0.018 0.000 0.777 66 G HN 0.496 nan 8.290 nan 0.000 0.721 67 E N 1.501 121.713 120.200 0.020 0.000 2.114 67 E HA 0.358 4.709 4.350 0.000 0.000 0.266 67 E C -0.913 175.696 176.600 0.014 0.000 0.896 67 E CA -0.414 56.000 56.400 0.024 0.000 0.750 67 E CB 1.195 30.909 29.700 0.023 0.000 1.121 67 E HN 0.254 nan 8.360 nan 0.000 0.413 68 N N 2.363 121.072 118.700 0.014 0.000 2.469 68 N HA 0.389 5.129 4.740 0.000 0.000 0.286 68 N C -0.379 175.120 175.510 -0.020 0.000 1.275 68 N CA -0.729 52.320 53.050 -0.001 0.000 0.790 68 N CB 1.369 39.860 38.487 0.006 0.000 1.446 68 N HN 0.268 nan 8.380 nan 0.000 0.501 69 L N 1.033 122.233 121.223 -0.039 0.000 2.525 69 L HA 0.293 4.633 4.340 0.000 0.000 0.278 69 L C 1.379 178.185 176.870 -0.106 0.000 1.218 69 L CA 0.669 55.463 54.840 -0.076 0.000 0.878 69 L CB -0.319 41.694 42.059 -0.076 0.000 1.127 69 L HN 0.864 nan 8.230 nan 0.000 0.492 70 G N 2.249 110.934 108.800 -0.193 0.000 2.316 70 G HA2 -0.119 3.841 3.960 0.000 0.000 0.349 70 G HA3 -0.119 3.841 3.960 0.000 0.000 0.349 70 G C -1.557 173.159 174.900 -0.306 0.000 1.274 70 G CA -1.008 43.905 45.100 -0.313 0.000 1.018 70 G HN 0.556 nan 8.290 nan 0.000 0.486 71 W N 1.042 122.338 121.300 -0.007 0.000 2.322 71 W HA 0.441 5.101 4.660 0.000 0.000 0.328 71 W C 1.236 177.738 176.519 -0.027 0.000 1.395 71 W CA 0.387 57.715 57.345 -0.029 0.000 1.267 71 W CB 0.889 30.338 29.460 -0.018 0.000 1.259 71 W HN 0.938 nan 8.180 nan 0.000 0.560 72 A N 3.148 126.061 122.820 0.155 0.000 1.909 72 A HA 0.098 4.419 4.320 0.000 0.000 0.209 72 A C 0.469 178.143 177.584 0.150 0.000 1.247 72 A CA 1.393 53.484 52.037 0.090 0.000 0.660 72 A CB -0.252 18.758 19.000 0.016 0.000 0.910 72 A HN 0.774 nan 8.150 nan 0.000 0.465 73 H N -2.063 117.064 119.070 0.096 0.000 2.863 73 H HA 0.582 5.139 4.556 0.000 0.000 0.274 73 H C -1.263 174.080 175.328 0.025 0.000 1.457 73 H CA -0.417 55.661 56.048 0.050 0.000 1.151 73 H CB 0.299 30.073 29.762 0.019 0.000 1.844 73 H HN 0.508 nan 8.280 nan 0.000 0.562 74 I N -0.708 119.985 120.570 0.205 0.000 2.785 74 I HA 0.869 5.039 4.170 0.000 0.000 0.302 74 I C -1.123 175.084 176.117 0.150 0.000 1.069 74 I CA -1.186 60.168 61.300 0.089 0.000 1.045 74 I CB 2.324 40.305 38.000 -0.033 0.000 1.236 74 I HN 0.760 nan 8.210 nan 0.000 0.429 75 A N 5.377 128.241 122.820 0.073 0.000 2.304 75 A HA 0.804 5.125 4.320 0.000 0.000 0.314 75 A C -0.983 176.570 177.584 -0.052 0.000 1.187 75 A CA -0.457 51.603 52.037 0.038 0.000 0.810 75 A CB 0.812 19.860 19.000 0.080 0.000 1.183 75 A HN 0.597 nan 8.150 nan 0.000 0.487 76 I N 2.429 122.944 120.570 -0.092 0.000 2.336 76 I HA 0.319 4.490 4.170 0.000 0.000 0.292 76 I C 0.831 176.972 176.117 0.040 0.000 0.991 76 I CA 0.274 61.495 61.300 -0.132 0.000 1.227 76 I CB 1.963 39.796 38.000 -0.278 0.000 1.366 76 I HN 0.641 nan 8.210 nan 0.000 0.466 77 S N 2.320 118.055 115.700 0.058 0.000 2.585 77 S HA 0.456 4.926 4.470 0.000 0.000 0.277 77 S C 0.746 175.434 174.600 0.146 0.000 1.241 77 S CA -0.034 58.250 58.200 0.141 0.000 1.041 77 S CB 1.298 64.575 63.200 0.129 0.000 0.987 77 S HN 0.755 nan 8.310 nan 0.000 0.512 78 T N -2.237 112.428 114.554 0.185 0.000 3.010 78 T HA 0.523 4.873 4.350 0.000 0.000 0.257 78 T C 1.434 176.212 174.700 0.131 0.000 1.020 78 T CA 0.477 62.676 62.100 0.166 0.000 0.938 78 T CB -0.185 68.792 68.868 0.182 0.000 1.049 78 T HN 1.763 nan 8.240 nan 0.000 0.522 79 G N 1.373 110.248 108.800 0.124 0.000 2.317 79 G HA2 -0.170 3.790 3.960 0.000 0.000 0.227 79 G HA3 -0.170 3.790 3.960 0.000 0.000 0.227 79 G C 0.339 175.267 174.900 0.048 0.000 1.042 79 G CA 0.530 45.663 45.100 0.055 0.000 0.623 79 G HN 1.458 nan 8.290 nan 0.000 0.509 80 T N -2.963 111.676 114.554 0.143 0.000 2.816 80 T HA 0.682 5.032 4.350 0.000 0.000 0.299 80 T C 0.671 175.540 174.700 0.281 0.000 1.230 80 T CA 0.411 62.610 62.100 0.164 0.000 1.007 80 T CB 2.236 71.151 68.868 0.079 0.000 1.289 80 T HN 0.223 nan 8.240 nan 0.000 0.508 81 K N 0.405 120.955 120.400 0.250 0.000 2.026 81 K HA -0.168 4.152 4.320 0.000 0.000 0.208 81 K C 1.912 178.522 176.600 0.015 0.000 1.048 81 K CA 1.979 58.256 56.287 -0.017 0.000 0.929 81 K CB -0.319 31.980 32.500 -0.335 0.000 0.713 81 K HN 0.832 nan 8.250 nan 0.000 0.439 82 E N -0.074 120.140 120.200 0.023 0.000 2.097 82 E HA -0.215 4.136 4.350 0.000 0.000 0.196 82 E C 1.723 178.369 176.600 0.078 0.000 1.000 82 E CA 1.258 57.680 56.400 0.037 0.000 0.804 82 E CB -0.134 29.581 29.700 0.025 0.000 0.740 82 E HN 0.433 nan 8.360 nan 0.000 0.454 83 A N 0.252 123.133 122.820 0.102 0.000 1.933 83 A HA -0.119 4.201 4.320 0.000 0.000 0.218 83 A C 2.370 180.035 177.584 0.134 0.000 1.175 83 A CA 1.310 53.411 52.037 0.108 0.000 0.628 83 A CB -0.478 18.591 19.000 0.115 0.000 0.814 83 A HN 0.232 nan 8.150 nan 0.000 0.444 84 V N 0.623 120.655 119.914 0.196 0.000 2.358 84 V HA -0.222 3.898 4.120 0.000 0.000 0.246 84 V C 2.162 178.355 176.094 0.164 0.000 1.047 84 V CA 2.239 64.667 62.300 0.212 0.000 1.035 84 V CB -0.738 31.282 31.823 0.328 0.000 0.658 84 V HN 0.514 nan 8.190 nan 0.000 0.452 85 D N -0.112 120.398 120.400 0.185 0.000 2.097 85 D HA -0.167 4.473 4.640 0.000 0.000 0.195 85 D C 2.191 178.538 176.300 0.079 0.000 0.989 85 D CA 1.348 55.428 54.000 0.132 0.000 0.827 85 D CB -0.215 40.659 40.800 0.123 0.000 0.966 85 D HN 0.537 nan 8.370 nan 0.000 0.456 86 E N 0.019 120.260 120.200 0.069 0.000 2.058 86 E HA -0.168 4.182 4.350 0.000 0.000 0.194 86 E C 2.098 178.719 176.600 0.035 0.000 0.997 86 E CA 0.472 56.900 56.400 0.046 0.000 0.801 86 E CB -0.105 29.619 29.700 0.039 0.000 0.746 86 E HN 0.084 nan 8.360 nan 0.000 0.450 87 L N 0.905 122.148 121.223 0.033 0.000 2.093 87 L HA -0.109 4.231 4.340 0.000 0.000 0.208 87 L C 2.189 179.050 176.870 -0.015 0.000 1.085 87 L CA 1.834 56.671 54.840 -0.006 0.000 0.755 87 L CB -0.634 41.410 42.059 -0.025 0.000 0.904 87 L HN 0.029 nan 8.230 nan 0.000 0.435 88 T N -0.597 113.967 114.554 0.016 0.000 2.788 88 T HA -0.127 4.223 4.350 0.000 0.000 0.268 88 T C 1.702 176.412 174.700 0.017 0.000 1.044 88 T CA 1.362 63.469 62.100 0.012 0.000 1.139 88 T CB -0.147 68.734 68.868 0.023 0.000 0.867 88 T HN 0.335 nan 8.240 nan 0.000 0.454 89 E N 0.929 121.145 120.200 0.028 0.000 2.158 89 E HA -0.010 4.340 4.350 0.000 0.000 0.191 89 E C 2.170 178.796 176.600 0.043 0.000 0.982 89 E CA 0.666 57.086 56.400 0.034 0.000 0.823 89 E CB -0.133 29.587 29.700 0.034 0.000 0.766 89 E HN 0.457 nan 8.360 nan 0.000 0.468 90 K N 0.742 121.168 120.400 0.044 0.000 2.057 90 K HA -0.061 4.259 4.320 0.000 0.000 0.206 90 K C 2.279 178.944 176.600 0.107 0.000 1.050 90 K CA 0.621 56.956 56.287 0.081 0.000 0.935 90 K CB -0.014 32.539 32.500 0.088 0.000 0.715 90 K HN 0.041 nan 8.250 nan 0.000 0.439 91 L N 0.451 121.685 121.223 0.018 0.000 2.056 91 L HA -0.153 4.187 4.340 0.000 0.000 0.207 91 L C 2.760 179.720 176.870 0.150 0.000 1.078 91 L CA 1.240 56.075 54.840 -0.008 0.000 0.749 91 L CB -0.396 41.555 42.059 -0.180 0.000 0.901 91 L HN 0.225 nan 8.230 nan 0.000 0.433 92 R N 0.338 120.887 120.500 0.082 0.000 2.080 92 R HA -0.222 4.118 4.340 0.000 0.000 0.236 92 R C 2.262 178.597 176.300 0.058 0.000 1.137 92 R CA 1.819 57.960 56.100 0.068 0.000 0.943 92 R CB -0.250 30.074 30.300 0.040 0.000 0.846 92 R HN 0.347 nan 8.270 nan 0.000 0.431 93 Q N -0.150 119.686 119.800 0.061 0.000 2.234 93 Q HA -0.138 4.202 4.340 0.000 0.000 0.206 93 Q C 0.767 176.801 176.000 0.057 0.000 0.980 93 Q CA 1.471 57.304 55.803 0.050 0.000 0.869 93 Q CB 0.141 28.911 28.738 0.053 0.000 0.912 93 Q HN 0.431 nan 8.270 nan 0.000 0.436 94 D N -1.200 119.266 120.400 0.110 0.000 2.328 94 D HA 0.101 4.741 4.640 0.000 0.000 0.226 94 D C 0.794 177.033 176.300 -0.103 0.000 1.066 94 D CA 0.748 54.817 54.000 0.116 0.000 0.861 94 D CB 0.474 41.492 40.800 0.364 0.000 0.912 94 D HN 0.369 nan 8.370 nan 0.000 0.521 95 G N 0.131 108.869 108.800 -0.104 0.000 2.141 95 G HA2 -0.278 3.682 3.960 0.000 0.000 0.242 95 G HA3 -0.278 3.682 3.960 0.000 0.000 0.242 95 G C 0.142 174.846 174.900 -0.326 0.000 0.982 95 G CA -0.410 44.555 45.100 -0.225 0.000 0.662 95 G HN 0.247 nan 8.290 nan 0.000 0.527 96 F N 1.119 121.049 119.950 -0.033 0.000 2.380 96 F HA 0.653 5.180 4.527 0.000 0.000 0.325 96 F C 1.045 176.823 175.800 -0.037 0.000 1.136 96 F CA -0.137 57.836 58.000 -0.045 0.000 1.171 96 F CB 1.025 39.990 39.000 -0.058 0.000 1.230 96 F HN 0.267 nan 8.300 nan 0.000 0.554 97 A N 2.533 125.446 122.820 0.156 0.000 2.404 97 A HA 0.491 4.811 4.320 0.000 0.000 0.273 97 A C -0.592 177.032 177.584 0.067 0.000 1.144 97 A CA -0.341 51.739 52.037 0.073 0.000 0.806 97 A CB -0.524 18.504 19.000 0.047 0.000 1.080 97 A HN 0.518 nan 8.150 nan 0.000 0.509 98 I N 3.478 124.072 120.570 0.040 0.000 2.282 98 I HA 0.230 4.400 4.170 0.000 0.000 0.290 98 I C 1.402 177.521 176.117 0.002 0.000 1.090 98 I CA 0.280 61.593 61.300 0.021 0.000 1.231 98 I CB 0.797 38.805 38.000 0.015 0.000 1.434 98 I HN 0.736 nan 8.210 nan 0.000 0.487 99 A N 4.494 127.312 122.820 -0.003 0.000 2.015 99 A HA 0.350 4.671 4.320 0.000 0.000 0.219 99 A C 1.239 178.803 177.584 -0.033 0.000 1.163 99 A CA 1.113 53.141 52.037 -0.015 0.000 0.646 99 A CB -0.305 18.685 19.000 -0.017 0.000 0.806 99 A HN 0.636 nan 8.150 nan 0.000 0.448 100 G N 0.228 109.001 108.800 -0.044 0.000 2.739 100 G HA2 0.498 4.458 3.960 0.000 0.000 0.291 100 G HA3 0.498 4.458 3.960 0.000 0.000 0.291 100 G C -0.922 173.933 174.900 -0.075 0.000 1.478 100 G CA -0.511 44.550 45.100 -0.066 0.000 1.062 100 G HN 0.065 nan 8.290 nan 0.000 0.532 101 E N 1.990 122.147 120.200 -0.072 0.000 2.404 101 E HA 0.170 4.520 4.350 0.000 0.000 0.261 101 E C -2.103 174.412 176.600 -0.140 0.000 1.074 101 E CA -1.440 54.914 56.400 -0.076 0.000 0.917 101 E CB 0.819 30.487 29.700 -0.053 0.000 0.965 101 E HN 0.204 nan 8.360 nan 0.000 0.433 102 P HA 0.005 nan 4.420 nan 0.000 0.265 102 P C -0.100 176.933 177.300 -0.445 0.000 1.187 102 P CA 0.636 63.524 63.100 -0.353 0.000 0.766 102 P CB 0.461 32.058 31.700 -0.173 0.000 0.820 106 G N 0.354 109.178 108.800 0.039 0.000 2.471 106 G HA2 -0.010 3.950 3.960 0.000 0.000 0.219 106 G HA3 -0.010 3.950 3.960 0.000 0.000 0.219 106 G C 0.751 175.701 174.900 0.084 0.000 1.125 106 G CA 1.057 46.187 45.100 0.049 0.000 0.775 106 G HN 1.003 nan 8.290 nan 0.000 0.548 107 D N -0.873 119.606 120.400 0.131 0.000 2.342 107 D HA 0.257 4.897 4.640 0.000 0.000 0.221 107 D C 1.443 177.927 176.300 0.307 0.000 1.101 107 D CA -0.029 54.091 54.000 0.200 0.000 0.837 107 D CB -0.519 40.396 40.800 0.191 0.000 0.938 107 D HN 0.369 nan 8.370 nan 0.000 0.508 108 G N -0.135 108.796 108.800 0.219 0.000 2.171 108 G HA2 -0.253 3.708 3.960 0.000 0.000 0.238 108 G HA3 -0.253 3.708 3.960 0.000 0.000 0.238 108 G C -0.753 174.147 174.900 0.001 0.000 1.039 108 G CA -0.298 44.872 45.100 0.116 0.000 0.759 108 G HN 0.329 nan 8.290 nan 0.000 0.501 109 Y N -1.080 119.244 120.300 0.040 0.000 2.393 109 Y HA 0.594 5.144 4.550 0.000 0.000 0.341 109 Y C 0.070 175.762 175.900 -0.346 0.000 0.988 109 Y CA -1.749 56.341 58.100 -0.016 0.000 1.078 109 Y CB 1.496 39.968 38.460 0.021 0.000 1.203 109 Y HN 0.231 nan 8.280 nan 0.000 0.453 110 Y N 4.449 124.187 120.300 -0.937 0.000 2.404 110 Y HA 0.445 4.995 4.550 0.000 0.000 0.344 110 Y C -0.322 175.328 175.900 -0.417 0.000 0.970 110 Y CA -0.462 57.097 58.100 -0.901 0.000 1.180 110 Y CB 0.339 37.906 38.460 -1.488 0.000 1.138 110 Y HN 0.723 nan 8.280 nan 0.000 0.510 111 E N 2.566 122.407 120.200 -0.597 0.000 2.430 111 E HA 0.676 5.026 4.350 0.000 0.000 0.279 111 E C -1.544 174.850 176.600 -0.344 0.000 1.003 111 E CA -1.151 55.066 56.400 -0.304 0.000 0.801 111 E CB 1.490 31.122 29.700 -0.114 0.000 1.313 111 E HN 0.431 nan 8.360 nan 0.000 0.459 112 S N -0.046 115.545 115.700 -0.181 0.000 2.677 112 S HA 0.775 5.245 4.470 0.000 0.000 0.304 112 S C -0.794 173.751 174.600 -0.092 0.000 1.108 112 S CA -0.764 57.353 58.200 -0.138 0.000 0.944 112 S CB 1.699 64.851 63.200 -0.080 0.000 1.127 112 S HN 0.445 nan 8.310 nan 0.000 0.511 113 V N 1.627 121.494 119.914 -0.078 0.000 2.525 113 V HA 0.671 4.792 4.120 0.000 0.000 0.299 113 V C -0.221 175.859 176.094 -0.024 0.000 1.034 113 V CA -0.569 61.689 62.300 -0.069 0.000 0.863 113 V CB 1.135 32.894 31.823 -0.106 0.000 0.999 113 V HN 1.051 nan 8.190 nan 0.000 0.423 114 V N 3.517 123.438 119.914 0.012 0.000 2.919 114 V HA 0.734 4.854 4.120 0.000 0.000 0.316 114 V C -0.738 175.382 176.094 0.044 0.000 1.077 114 V CA -0.955 61.370 62.300 0.041 0.000 0.977 114 V CB 2.269 34.133 31.823 0.068 0.000 1.039 114 V HN 0.630 nan 8.190 nan 0.000 0.441 115 L N 3.125 124.375 121.223 0.045 0.000 2.296 115 L HA 0.506 4.846 4.340 0.000 0.000 0.286 115 L C -0.129 176.713 176.870 -0.046 0.000 1.023 115 L CA -0.707 54.146 54.840 0.021 0.000 0.812 115 L CB 1.548 43.624 42.059 0.029 0.000 1.223 115 L HN 0.988 nan 8.230 nan 0.000 0.421 116 D N 3.707 124.021 120.400 -0.144 0.000 2.369 116 D HA 0.080 4.720 4.640 0.000 0.000 0.241 116 D C -1.947 174.127 176.300 -0.377 0.000 1.271 116 D CA -1.745 51.928 54.000 -0.546 0.000 0.942 116 D CB 0.230 40.792 40.800 -0.396 0.000 1.129 116 D HN 0.166 nan 8.370 nan 0.000 0.476 117 P HA -0.133 nan 4.420 nan 0.000 0.220 117 P C 0.297 177.567 177.300 -0.050 0.000 1.144 117 P CA 1.405 64.430 63.100 -0.125 0.000 0.800 117 P CB 0.074 31.718 31.700 -0.093 0.000 0.772 118 E N -2.094 118.075 120.200 -0.052 0.000 2.499 118 E HA 0.295 4.645 4.350 0.000 0.000 0.199 118 E C 0.999 177.607 176.600 0.013 0.000 1.016 118 E CA 0.240 56.642 56.400 0.003 0.000 0.933 118 E CB -0.132 29.588 29.700 0.034 0.000 1.050 118 E HN 0.127 nan 8.360 nan 0.000 0.462 119 G N 1.708 110.507 108.800 -0.001 0.000 2.176 119 G HA2 -0.233 3.727 3.960 0.000 0.000 0.253 119 G HA3 -0.233 3.727 3.960 0.000 0.000 0.253 119 G C 0.028 174.947 174.900 0.032 0.000 0.979 119 G CA -0.363 44.747 45.100 0.016 0.000 0.641 119 G HN 0.209 nan 8.290 nan 0.000 0.530 120 N N 0.837 119.561 118.700 0.039 0.000 2.513 120 N HA 0.307 5.048 4.740 0.000 0.000 0.268 120 N C 0.606 176.158 175.510 0.070 0.000 1.180 120 N CA 0.019 53.112 53.050 0.071 0.000 0.948 120 N CB 0.527 39.074 38.487 0.100 0.000 1.083 120 N HN 0.424 nan 8.380 nan 0.000 0.455 121 R N 1.618 122.169 120.500 0.085 0.000 2.389 121 R HA 0.413 4.753 4.340 0.000 0.000 0.295 121 R C -0.073 176.277 176.300 0.083 0.000 1.075 121 R CA 0.087 56.227 56.100 0.068 0.000 1.005 121 R CB 0.580 30.919 30.300 0.064 0.000 0.987 121 R HN 0.491 nan 8.270 nan 0.000 0.452 122 I N 2.106 122.699 120.570 0.037 0.000 2.478 122 I HA 0.183 4.353 4.170 0.000 0.000 0.287 122 I C -0.286 175.812 176.117 -0.032 0.000 1.042 122 I CA -0.578 60.736 61.300 0.022 0.000 1.067 122 I CB 2.273 40.291 38.000 0.029 0.000 1.233 122 I HN 0.460 nan 8.210 nan 0.000 0.431 123 E N 6.583 126.736 120.200 -0.079 0.000 2.229 123 E HA 0.429 4.779 4.350 0.000 0.000 0.283 123 E C -0.737 175.859 176.600 -0.007 0.000 1.030 123 E CA -0.411 55.926 56.400 -0.105 0.000 0.836 123 E CB 1.778 31.362 29.700 -0.194 0.000 1.068 123 E HN 0.438 nan 8.360 nan 0.000 0.401 124 I N 3.340 123.930 120.570 0.034 0.000 2.306 124 I HA 0.134 4.304 4.170 0.000 0.000 0.288 124 I C 0.243 176.428 176.117 0.114 0.000 1.036 124 I CA -0.178 61.194 61.300 0.119 0.000 1.221 124 I CB 1.060 39.163 38.000 0.171 0.000 1.385 124 I HN 0.352 nan 8.210 nan 0.000 0.472 125 T N 5.266 119.923 114.554 0.172 0.000 2.934 125 T HA 0.329 4.679 4.350 0.000 0.000 0.283 125 T C -0.077 174.858 174.700 0.393 0.000 1.005 125 T CA -0.383 61.882 62.100 0.275 0.000 1.041 125 T CB 0.998 70.063 68.868 0.327 0.000 1.042 125 T HN 0.509 nan 8.240 nan 0.000 0.505 126 W N 0.000 121.419 121.300 0.198 0.000 2.388 126 W HA 0.000 4.660 4.660 0.000 0.000 0.303 126 W CA 0.000 57.435 57.345 0.151 0.000 1.226 126 W CB 0.000 29.551 29.460 0.152 0.000 1.126 126 W HN 0.000 nan 8.180 nan 0.000 0.535