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 3did_1_D DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGELHGLT DATA SEQUENCE TEEEFVEGIY KVEIDTKSYW KALGISPMHE HAEVVFTAND SGPRRYTIAA DATA SEQUENCE MLSPYSYSTT AVVTN 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 10 C HA 0.000 nan 4.460 nan 0.000 0.325 10 C C 0.000 175.014 174.990 0.040 0.000 1.270 10 C CA 0.000 59.043 59.018 0.041 0.000 1.963 10 C CB 0.000 27.777 27.740 0.062 0.000 2.134 11 P HA -0.049 nan 4.420 nan 0.000 0.218 11 P C 0.072 177.384 177.300 0.019 0.000 1.148 11 P CA 1.003 64.168 63.100 0.109 0.000 0.822 11 P CB 0.455 32.255 31.700 0.166 0.000 0.784 12 L N -1.025 120.106 121.223 -0.153 0.000 2.476 12 L HA 0.562 4.903 4.340 0.002 0.000 0.269 12 L C -1.083 175.696 176.870 -0.152 0.000 0.965 12 L CA -0.736 53.977 54.840 -0.211 0.000 0.845 12 L CB 1.840 43.603 42.059 -0.494 0.000 1.259 12 L HN -0.221 nan 8.230 nan 0.000 0.403 13 M N 5.324 124.845 119.600 -0.131 0.000 2.464 13 M HA 0.657 5.138 4.480 0.002 0.000 0.308 13 M C -1.863 174.333 176.300 -0.173 0.000 1.127 13 M CA -0.632 54.553 55.300 -0.191 0.000 0.913 13 M CB 2.202 34.663 32.600 -0.231 0.000 1.689 13 M HN 0.383 nan 8.290 nan 0.000 0.445 14 V N 4.177 123.977 119.914 -0.190 0.000 2.495 14 V HA 0.522 4.643 4.120 0.002 0.000 0.298 14 V C -0.573 175.429 176.094 -0.153 0.000 1.031 14 V CA -0.828 61.385 62.300 -0.144 0.000 0.871 14 V CB 1.995 33.746 31.823 -0.119 0.000 0.988 14 V HN 0.856 nan 8.190 nan 0.000 0.432 15 K N 3.274 123.605 120.400 -0.115 0.000 2.270 15 K HA 0.815 5.136 4.320 0.002 0.000 0.255 15 K C -1.672 174.881 176.600 -0.077 0.000 0.936 15 K CA -0.506 55.725 56.287 -0.094 0.000 0.809 15 K CB 2.062 34.520 32.500 -0.071 0.000 1.131 15 K HN 0.479 nan 8.250 nan 0.000 0.427 16 V N 5.733 125.599 119.914 -0.079 0.000 2.482 16 V HA 0.392 4.513 4.120 0.002 0.000 0.295 16 V C -0.696 175.364 176.094 -0.056 0.000 1.026 16 V CA -0.863 61.386 62.300 -0.085 0.000 0.856 16 V CB 1.273 33.010 31.823 -0.144 0.000 1.001 16 V HN 0.692 nan 8.190 nan 0.000 0.424 17 L N 3.219 124.434 121.223 -0.013 0.000 2.325 17 L HA 0.609 4.950 4.340 0.002 0.000 0.278 17 L C -0.232 176.688 176.870 0.082 0.000 1.023 17 L CA -0.567 54.292 54.840 0.032 0.000 0.811 17 L CB 1.833 43.921 42.059 0.048 0.000 1.249 17 L HN 0.532 nan 8.230 nan 0.000 0.431 18 D N 1.855 122.337 120.400 0.137 0.000 2.380 18 D HA 0.265 4.906 4.640 0.002 0.000 0.230 18 D C 0.595 177.045 176.300 0.250 0.000 1.154 18 D CA -0.187 53.982 54.000 0.282 0.000 0.859 18 D CB 1.957 42.964 40.800 0.345 0.000 1.045 18 D HN 0.621 nan 8.370 nan 0.000 0.495 19 A N 3.367 126.340 122.820 0.255 0.000 2.167 19 A HA 0.003 4.324 4.320 0.002 0.000 0.214 19 A C 1.940 179.608 177.584 0.141 0.000 1.151 19 A CA 0.475 52.611 52.037 0.164 0.000 0.735 19 A CB 0.141 19.220 19.000 0.132 0.000 0.802 19 A HN 0.490 nan 8.150 nan 0.000 0.467 20 V N -0.402 119.630 119.914 0.197 0.000 2.379 20 V HA -0.102 4.019 4.120 0.002 0.000 0.243 20 V C 2.279 178.452 176.094 0.131 0.000 1.035 20 V CA 1.786 64.160 62.300 0.124 0.000 1.035 20 V CB -0.603 31.279 31.823 0.097 0.000 0.673 20 V HN 0.522 nan 8.190 nan 0.000 0.457 21 R N 0.321 120.930 120.500 0.181 0.000 2.312 21 R HA 0.326 4.667 4.340 0.002 0.000 0.205 21 R C 1.272 177.632 176.300 0.099 0.000 0.904 21 R CA 0.590 56.766 56.100 0.127 0.000 1.052 21 R CB 0.279 30.656 30.300 0.128 0.000 1.014 21 R HN 0.520 nan 8.270 nan 0.000 0.503 22 G N 2.099 110.964 108.800 0.108 0.000 2.351 22 G HA2 -0.279 3.682 3.960 0.002 0.000 0.297 22 G HA3 -0.279 3.682 3.960 0.002 0.000 0.297 22 G C -0.214 174.732 174.900 0.076 0.000 1.054 22 G CA 0.527 45.677 45.100 0.083 0.000 1.123 22 G HN 0.435 nan 8.290 nan 0.000 0.512 23 S N -1.001 114.755 115.700 0.092 0.000 2.596 23 S HA 0.879 5.350 4.470 0.002 0.000 0.270 23 S C -2.914 171.732 174.600 0.077 0.000 1.155 23 S CA -1.062 57.184 58.200 0.077 0.000 0.827 23 S CB 3.020 66.267 63.200 0.078 0.000 1.130 23 S HN 0.340 nan 8.310 nan 0.000 0.467 24 P HA 0.314 nan 4.420 nan 0.000 0.269 24 P C -0.713 176.616 177.300 0.049 0.000 1.209 24 P CA -0.043 63.079 63.100 0.036 0.000 0.776 24 P CB 0.264 31.977 31.700 0.022 0.000 0.876 25 A N 4.413 127.230 122.820 -0.004 0.000 2.343 25 A HA 0.416 4.737 4.320 0.002 0.000 0.305 25 A C 0.328 177.880 177.584 -0.054 0.000 1.308 25 A CA -0.559 51.442 52.037 -0.060 0.000 0.949 25 A CB -0.715 18.081 19.000 -0.340 0.000 1.148 25 A HN 0.474 nan 8.150 nan 0.000 0.545 26 I N 2.075 122.665 120.570 0.033 0.000 2.359 26 I HA 0.208 4.379 4.170 0.002 0.000 0.294 26 I C 0.480 176.601 176.117 0.007 0.000 0.987 26 I CA -0.400 60.908 61.300 0.014 0.000 1.225 26 I CB 1.172 39.190 38.000 0.030 0.000 1.366 26 I HN 0.878 nan 8.210 nan 0.000 0.466 27 N N 2.555 121.242 118.700 -0.022 0.000 2.747 27 N HA -0.143 4.598 4.740 0.002 0.000 0.249 27 N C -0.890 174.591 175.510 -0.047 0.000 1.107 27 N CA 0.329 53.362 53.050 -0.029 0.000 0.707 27 N CB -0.612 37.870 38.487 -0.009 0.000 1.054 27 N HN 0.252 nan 8.380 nan 0.000 0.555 28 V N 0.366 120.225 119.914 -0.092 0.000 2.509 28 V HA 0.684 4.805 4.120 0.002 0.000 0.284 28 V C 0.904 176.919 176.094 -0.133 0.000 1.047 28 V CA -0.453 61.767 62.300 -0.133 0.000 0.952 28 V CB 1.536 33.208 31.823 -0.252 0.000 0.988 28 V HN 0.320 nan 8.190 nan 0.000 0.469 29 A N 4.918 127.665 122.820 -0.121 0.000 2.450 29 A HA 0.575 4.896 4.320 0.002 0.000 0.255 29 A C -0.361 177.093 177.584 -0.216 0.000 1.096 29 A CA -0.128 51.804 52.037 -0.174 0.000 0.778 29 A CB 0.257 19.186 19.000 -0.117 0.000 1.031 29 A HN 0.727 nan 8.150 nan 0.000 0.494 30 V N 4.221 123.947 119.914 -0.314 0.000 2.483 30 V HA 0.356 4.477 4.120 0.002 0.000 0.297 30 V C -0.823 175.019 176.094 -0.421 0.000 1.027 30 V CA -0.505 61.635 62.300 -0.266 0.000 0.855 30 V CB 1.328 33.044 31.823 -0.178 0.000 0.995 30 V HN 0.989 nan 8.190 nan 0.000 0.424 31 H N 2.213 121.224 119.070 -0.098 0.000 2.466 31 H HA 0.743 5.300 4.556 0.002 0.000 0.338 31 H C -0.583 174.599 175.328 -0.244 0.000 1.091 31 H CA -0.667 55.255 56.048 -0.211 0.000 1.207 31 H CB 2.027 31.653 29.762 -0.227 0.000 1.466 31 H HN 0.460 nan 8.280 nan 0.000 0.493 32 V N 4.149 123.928 119.914 -0.224 0.000 2.513 32 V HA 0.411 4.532 4.120 0.002 0.000 0.299 32 V C -0.640 175.304 176.094 -0.250 0.000 1.035 32 V CA -0.718 61.537 62.300 -0.076 0.000 0.889 32 V CB 0.824 32.724 31.823 0.127 0.000 0.988 32 V HN 0.559 nan 8.190 nan 0.000 0.440 33 F N 2.402 122.410 119.950 0.097 0.000 2.611 33 F HA 0.746 5.273 4.527 0.001 0.000 0.324 33 F C 0.164 176.032 175.800 0.113 0.000 1.061 33 F CA -0.853 57.231 58.000 0.141 0.000 0.954 33 F CB 1.974 40.993 39.000 0.032 0.000 1.301 33 F HN 0.313 nan 8.300 nan 0.000 0.482 34 R N 1.500 122.171 120.500 0.285 0.000 2.621 34 R HA 0.396 4.737 4.340 0.002 0.000 0.292 34 R C -1.104 175.226 176.300 0.050 0.000 0.969 34 R CA -1.004 55.026 56.100 -0.116 0.000 0.887 34 R CB 1.735 31.755 30.300 -0.466 0.000 1.180 34 R HN 0.698 nan 8.270 nan 0.000 0.450 35 K N 2.791 123.101 120.400 -0.150 0.000 2.412 35 K HA 0.250 4.571 4.320 0.002 0.000 0.284 35 K C -0.718 175.725 176.600 -0.262 0.000 1.046 35 K CA 0.038 56.075 56.287 -0.415 0.000 0.999 35 K CB 0.950 33.068 32.500 -0.637 0.000 0.941 35 K HN 0.623 nan 8.250 nan 0.000 0.474 36 A N 3.703 126.399 122.820 -0.207 0.000 2.239 36 A HA 0.567 4.888 4.320 0.002 0.000 0.303 36 A C 1.198 178.702 177.584 -0.133 0.000 1.114 36 A CA 0.105 52.070 52.037 -0.121 0.000 0.871 36 A CB 0.441 19.409 19.000 -0.054 0.000 1.201 36 A HN 0.932 nan 8.150 nan 0.000 0.506 37 A N 0.130 122.897 122.820 -0.088 0.000 1.927 37 A HA -0.203 4.118 4.320 0.002 0.000 0.220 37 A C 1.285 178.814 177.584 -0.091 0.000 1.185 37 A CA 2.382 54.371 52.037 -0.080 0.000 0.639 37 A CB -0.812 18.157 19.000 -0.051 0.000 0.820 37 A HN 0.893 nan 8.150 nan 0.000 0.451 38 D N -2.135 118.212 120.400 -0.089 0.000 2.325 38 D HA 0.195 4.836 4.640 0.002 0.000 0.234 38 D C -0.314 175.911 176.300 -0.125 0.000 1.122 38 D CA 0.572 54.519 54.000 -0.088 0.000 0.850 38 D CB -0.391 40.371 40.800 -0.063 0.000 0.921 38 D HN 0.389 nan 8.370 nan 0.000 0.513 39 D N -0.893 119.401 120.400 -0.177 0.000 3.077 39 D HA -0.164 4.477 4.640 0.002 0.000 0.212 39 D C -0.057 176.036 176.300 -0.345 0.000 1.125 39 D CA 1.575 55.418 54.000 -0.262 0.000 0.970 39 D CB -1.750 38.921 40.800 -0.215 0.000 1.110 39 D HN 0.588 nan 8.370 nan 0.000 0.419 40 T N -3.678 110.716 114.554 -0.266 0.000 2.912 40 T HA 0.519 4.870 4.350 0.002 0.000 0.280 40 T C 0.055 174.596 174.700 -0.265 0.000 0.989 40 T CA -0.746 61.207 62.100 -0.245 0.000 0.995 40 T CB 0.993 69.809 68.868 -0.087 0.000 1.077 40 T HN 0.199 nan 8.240 nan 0.000 0.531 41 W N 1.883 123.131 121.300 -0.086 0.000 2.387 41 W HA 0.340 5.001 4.660 0.002 0.000 0.310 41 W C 0.518 177.099 176.519 0.104 0.000 1.181 41 W CA -0.844 56.463 57.345 -0.064 0.000 1.333 41 W CB 0.480 29.763 29.460 -0.294 0.000 1.286 41 W HN 0.744 nan 8.180 nan 0.000 0.455 42 E N 4.134 124.571 120.200 0.395 0.000 2.259 42 E HA 0.339 4.690 4.350 0.002 0.000 0.281 42 E C -2.456 174.408 176.600 0.440 0.000 1.027 42 E CA -2.376 54.226 56.400 0.337 0.000 0.838 42 E CB 0.753 30.573 29.700 0.199 0.000 1.066 42 E HN 0.074 nan 8.360 nan 0.000 0.401 43 P HA -0.066 nan 4.420 nan 0.000 0.264 43 P C -1.157 176.195 177.300 0.086 0.000 1.193 43 P CA 0.206 63.329 63.100 0.039 0.000 0.763 43 P CB 0.214 31.922 31.700 0.013 0.000 0.810 44 F N 3.799 123.669 119.950 -0.133 0.000 2.537 44 F HA 0.586 5.114 4.527 0.002 0.000 0.275 44 F C 0.170 175.941 175.800 -0.050 0.000 0.947 44 F CA 0.550 58.540 58.000 -0.015 0.000 1.238 44 F CB 0.322 39.386 39.000 0.107 0.000 1.071 44 F HN 0.348 nan 8.300 nan 0.000 0.749 45 A N -0.328 122.412 122.820 -0.133 0.000 2.608 45 A HA 0.656 4.977 4.320 0.002 0.000 0.292 45 A C -1.164 176.331 177.584 -0.147 0.000 1.066 45 A CA 0.062 51.982 52.037 -0.196 0.000 0.676 45 A CB 0.694 19.570 19.000 -0.206 0.000 1.277 45 A HN 0.463 nan 8.150 nan 0.000 0.413 46 S N -0.506 115.103 115.700 -0.151 0.000 2.596 46 S HA 0.987 5.458 4.470 0.002 0.000 0.270 46 S C -0.160 174.336 174.600 -0.173 0.000 1.155 46 S CA -0.073 58.016 58.200 -0.186 0.000 0.827 46 S CB 1.401 64.501 63.200 -0.167 0.000 1.130 46 S HN 2.629 nan 8.310 nan 0.000 0.467 47 G N 0.405 109.079 108.800 -0.210 0.000 2.427 47 G HA2 0.591 4.552 3.960 0.002 0.000 0.306 47 G HA3 0.591 4.552 3.960 0.002 0.000 0.306 47 G C -2.290 172.510 174.900 -0.166 0.000 1.280 47 G CA -0.882 44.126 45.100 -0.153 0.000 0.837 47 G HN 0.749 nan 8.290 nan 0.000 0.482 48 K N 0.328 120.658 120.400 -0.117 0.000 2.422 48 K HA 0.611 4.932 4.320 0.002 0.000 0.251 48 K C 0.088 176.638 176.600 -0.084 0.000 0.933 48 K CA -0.613 55.610 56.287 -0.108 0.000 0.798 48 K CB 2.140 34.591 32.500 -0.083 0.000 1.238 48 K HN 0.836 nan 8.250 nan 0.000 0.428 49 T N -0.701 113.799 114.554 -0.090 0.000 2.903 49 T HA 0.092 4.443 4.350 0.002 0.000 0.314 49 T C 0.736 175.412 174.700 -0.040 0.000 1.078 49 T CA -0.623 61.433 62.100 -0.073 0.000 1.114 49 T CB 0.903 69.716 68.868 -0.091 0.000 0.987 49 T HN 0.551 nan 8.240 nan 0.000 0.548 50 S N 1.455 117.145 115.700 -0.017 0.000 2.652 50 S HA 0.225 4.696 4.470 0.002 0.000 0.267 50 S C 1.134 175.734 174.600 -0.000 0.000 1.201 50 S CA -0.832 57.369 58.200 0.001 0.000 0.996 50 S CB 0.469 63.687 63.200 0.031 0.000 1.054 50 S HN 0.747 nan 8.310 nan 0.000 0.561 51 E N 0.736 120.939 120.200 0.005 0.000 2.333 51 E HA -0.088 4.263 4.350 0.002 0.000 0.198 51 E C 1.910 178.517 176.600 0.011 0.000 1.007 51 E CA 1.310 57.715 56.400 0.007 0.000 0.845 51 E CB -0.425 29.279 29.700 0.006 0.000 0.766 51 E HN 0.777 nan 8.360 nan 0.000 0.507 52 S N -0.965 114.745 115.700 0.016 0.000 2.593 52 S HA 0.212 4.683 4.470 0.002 0.000 0.217 52 S C 1.552 176.158 174.600 0.009 0.000 0.966 52 S CA 0.490 58.702 58.200 0.019 0.000 0.914 52 S CB 0.307 63.527 63.200 0.033 0.000 0.776 52 S HN 0.267 nan 8.310 nan 0.000 0.523 53 G N 0.747 109.544 108.800 -0.004 0.000 2.155 53 G HA2 -0.250 3.711 3.960 0.002 0.000 0.257 53 G HA3 -0.250 3.711 3.960 0.002 0.000 0.257 53 G C -0.266 174.603 174.900 -0.051 0.000 0.983 53 G CA 0.336 45.417 45.100 -0.031 0.000 0.676 53 G HN 0.633 nan 8.290 nan 0.000 0.528 54 E N -0.890 119.289 120.200 -0.034 0.000 2.222 54 E HA 0.669 5.020 4.350 0.002 0.000 0.272 54 E C -0.696 175.841 176.600 -0.105 0.000 0.982 54 E CA -0.998 55.349 56.400 -0.089 0.000 0.842 54 E CB 2.073 31.752 29.700 -0.035 0.000 1.144 54 E HN 0.226 nan 8.360 nan 0.000 0.397 55 L N 3.119 124.203 121.223 -0.231 0.000 2.415 55 L HA 0.266 4.607 4.340 0.002 0.000 0.268 55 L C -1.206 175.501 176.870 -0.271 0.000 0.984 55 L CA -0.277 54.462 54.840 -0.168 0.000 0.853 55 L CB 0.626 42.603 42.059 -0.138 0.000 1.215 55 L HN 0.552 nan 8.230 nan 0.000 0.419 56 H N 3.035 122.069 119.070 -0.061 0.000 2.559 56 H HA 0.586 5.142 4.556 0.001 0.000 0.343 56 H C 0.814 176.103 175.328 -0.065 0.000 1.209 56 H CA -0.091 55.922 56.048 -0.058 0.000 1.287 56 H CB 1.763 31.498 29.762 -0.046 0.000 1.650 56 H HN 0.785 nan 8.280 nan 0.000 0.567 57 G N 0.445 109.285 108.800 0.067 0.000 2.159 57 G HA2 -0.276 3.685 3.960 0.002 0.000 0.256 57 G HA3 -0.276 3.685 3.960 0.002 0.000 0.256 57 G C 1.153 176.024 174.900 -0.048 0.000 0.977 57 G CA 0.528 45.629 45.100 0.003 0.000 0.652 57 G HN 0.535 nan 8.290 nan 0.000 0.531 58 L N -0.715 120.463 121.223 -0.074 0.000 2.042 58 L HA 0.119 4.460 4.340 0.002 0.000 0.210 58 L C 1.794 178.579 176.870 -0.140 0.000 1.076 58 L CA 2.166 56.939 54.840 -0.111 0.000 0.749 58 L CB -0.253 41.736 42.059 -0.117 0.000 0.893 58 L HN 0.496 nan 8.230 nan 0.000 0.432 59 T N -2.417 112.062 114.554 -0.125 0.000 2.681 59 T HA 0.441 4.792 4.350 0.002 0.000 0.296 59 T C -0.930 173.744 174.700 -0.044 0.000 1.157 59 T CA -0.184 61.844 62.100 -0.120 0.000 1.025 59 T CB 1.724 70.542 68.868 -0.084 0.000 1.441 59 T HN 0.184 nan 8.240 nan 0.000 0.504 60 T N -1.131 113.436 114.554 0.022 0.000 2.916 60 T HA 0.507 4.858 4.350 0.002 0.000 0.292 60 T C 0.954 175.743 174.700 0.149 0.000 1.055 60 T CA -0.609 61.529 62.100 0.063 0.000 1.009 60 T CB 1.770 70.665 68.868 0.045 0.000 1.118 60 T HN 0.712 nan 8.240 nan 0.000 0.497 61 E N 0.331 120.614 120.200 0.138 0.000 2.097 61 E HA -0.254 4.097 4.350 0.002 0.000 0.196 61 E C 1.718 178.431 176.600 0.188 0.000 1.000 61 E CA 1.486 57.995 56.400 0.182 0.000 0.804 61 E CB 0.013 29.791 29.700 0.130 0.000 0.740 61 E HN 0.802 nan 8.360 nan 0.000 0.454 62 E N 0.029 120.312 120.200 0.139 0.000 2.153 62 E HA -0.198 4.153 4.350 0.002 0.000 0.194 62 E C 1.701 178.405 176.600 0.172 0.000 0.988 62 E CA 1.001 57.479 56.400 0.131 0.000 0.811 62 E CB 0.097 29.849 29.700 0.088 0.000 0.746 62 E HN 0.372 nan 8.360 nan 0.000 0.466 63 E N -0.591 119.733 120.200 0.208 0.000 2.285 63 E HA -0.096 4.255 4.350 0.002 0.000 0.194 63 E C 0.288 177.197 176.600 0.516 0.000 0.997 63 E CA -0.004 56.562 56.400 0.276 0.000 0.845 63 E CB 0.076 29.873 29.700 0.163 0.000 0.782 63 E HN 0.044 nan 8.360 nan 0.000 0.491 64 F N 2.670 122.787 119.950 0.278 0.000 2.509 64 F HA 0.139 4.667 4.527 0.001 0.000 0.344 64 F C 0.151 176.045 175.800 0.157 0.000 1.197 64 F CA -1.628 56.524 58.000 0.254 0.000 1.294 64 F CB -0.410 38.675 39.000 0.142 0.000 1.643 64 F HN -0.322 nan 8.300 nan 0.000 0.596 65 V N 0.674 120.690 119.914 0.170 0.000 3.264 65 V HA 0.331 4.452 4.120 0.002 0.000 0.304 65 V C 0.512 176.563 176.094 -0.072 0.000 1.086 65 V CA -1.086 61.231 62.300 0.028 0.000 1.090 65 V CB 0.472 32.342 31.823 0.079 0.000 1.112 65 V HN 0.472 nan 8.190 nan 0.000 0.472 66 E N 1.034 121.191 120.200 -0.072 0.000 2.467 66 E HA 0.454 4.805 4.350 0.002 0.000 0.264 66 E C 0.404 176.983 176.600 -0.035 0.000 1.020 66 E CA 0.970 57.332 56.400 -0.063 0.000 0.945 66 E CB 0.448 30.125 29.700 -0.039 0.000 0.942 66 E HN 1.215 nan 8.360 nan 0.000 0.449 67 G N 1.349 110.129 108.800 -0.033 0.000 2.345 67 G HA2 0.222 4.183 3.960 0.002 0.000 0.285 67 G HA3 0.222 4.183 3.960 0.002 0.000 0.285 67 G C -1.482 173.291 174.900 -0.212 0.000 1.297 67 G CA -1.060 43.936 45.100 -0.173 0.000 0.875 67 G HN 0.387 nan 8.290 nan 0.000 0.506 68 I N 0.668 121.023 120.570 -0.359 0.000 2.378 68 I HA 0.525 4.696 4.170 0.002 0.000 0.291 68 I C -1.051 174.838 176.117 -0.380 0.000 0.992 68 I CA -0.664 60.486 61.300 -0.249 0.000 1.154 68 I CB 1.586 39.511 38.000 -0.124 0.000 1.315 68 I HN 0.429 nan 8.210 nan 0.000 0.448 69 Y N 4.880 124.957 120.300 -0.371 0.000 2.485 69 Y HA 0.495 5.046 4.550 0.002 0.000 0.345 69 Y C -0.109 175.572 175.900 -0.365 0.000 0.998 69 Y CA -0.783 57.067 58.100 -0.416 0.000 1.059 69 Y CB 2.107 40.019 38.460 -0.913 0.000 1.234 69 Y HN 0.383 nan 8.280 nan 0.000 0.461 70 K N 2.018 122.301 120.400 -0.195 0.000 2.345 70 K HA 0.717 5.038 4.320 0.002 0.000 0.255 70 K C -1.969 174.603 176.600 -0.047 0.000 0.934 70 K CA -0.641 55.444 56.287 -0.336 0.000 0.801 70 K CB 1.444 33.283 32.500 -1.101 0.000 1.137 70 K HN 0.523 nan 8.250 nan 0.000 0.424 71 V N 4.068 123.995 119.914 0.022 0.000 2.347 71 V HA 0.231 4.352 4.120 0.002 0.000 0.280 71 V C -0.427 175.666 176.094 -0.001 0.000 1.021 71 V CA -0.638 61.698 62.300 0.060 0.000 0.847 71 V CB 1.210 33.093 31.823 0.099 0.000 0.990 71 V HN 0.812 nan 8.190 nan 0.000 0.444 72 E N 5.227 125.444 120.200 0.028 0.000 2.109 72 E HA 0.526 4.877 4.350 0.002 0.000 0.278 72 E C -1.174 175.432 176.600 0.011 0.000 0.954 72 E CA -0.557 55.838 56.400 -0.008 0.000 0.779 72 E CB 1.164 30.867 29.700 0.005 0.000 1.093 72 E HN 0.627 nan 8.360 nan 0.000 0.401 73 I N 3.745 124.306 120.570 -0.016 0.000 2.354 73 I HA 0.181 4.352 4.170 0.002 0.000 0.292 73 I C -0.438 175.683 176.117 0.006 0.000 0.989 73 I CA -0.867 60.405 61.300 -0.046 0.000 1.188 73 I CB 1.462 39.391 38.000 -0.118 0.000 1.342 73 I HN 0.368 nan 8.210 nan 0.000 0.457 74 D N 4.035 124.439 120.400 0.006 0.000 2.317 74 D HA 0.180 4.822 4.640 0.002 0.000 0.252 74 D C 0.908 177.167 176.300 -0.068 0.000 1.174 74 D CA 0.195 54.225 54.000 0.050 0.000 0.866 74 D CB 1.159 42.001 40.800 0.071 0.000 1.127 74 D HN 0.645 nan 8.370 nan 0.000 0.467 75 T N -1.139 113.373 114.554 -0.069 0.000 3.145 75 T HA 0.115 4.466 4.350 0.002 0.000 0.281 75 T C 1.352 176.032 174.700 -0.033 0.000 1.003 75 T CA -0.513 61.533 62.100 -0.089 0.000 0.901 75 T CB 0.223 69.077 68.868 -0.023 0.000 1.112 75 T HN 0.184 nan 8.240 nan 0.000 0.535 76 K N 1.758 122.119 120.400 -0.064 0.000 2.103 76 K HA -0.004 4.317 4.320 0.002 0.000 0.207 76 K C 1.321 177.924 176.600 0.004 0.000 1.048 76 K CA 1.433 57.687 56.287 -0.055 0.000 0.930 76 K CB 0.002 32.453 32.500 -0.082 0.000 0.716 76 K HN 0.303 nan 8.250 nan 0.000 0.444 77 S N -1.143 114.564 115.700 0.011 0.000 2.780 77 S HA 0.080 4.551 4.470 0.002 0.000 0.248 77 S C 0.407 175.003 174.600 -0.006 0.000 1.036 77 S CA -0.627 57.583 58.200 0.016 0.000 1.061 77 S CB 0.102 63.302 63.200 0.001 0.000 1.037 77 S HN 0.332 nan 8.310 nan 0.000 0.584 78 Y N 1.339 121.528 120.300 -0.185 0.000 2.333 78 Y HA -0.025 4.526 4.550 0.001 0.000 0.290 78 Y C 0.695 176.369 175.900 -0.378 0.000 1.144 78 Y CA 1.504 59.375 58.100 -0.381 0.000 1.228 78 Y CB 0.138 38.192 38.460 -0.677 0.000 0.985 78 Y HN 0.398 nan 8.280 nan 0.000 0.542 79 W N 0.180 121.478 121.300 -0.004 0.000 2.390 79 W HA 0.243 4.904 4.660 0.001 0.000 0.397 79 W C 1.149 177.645 176.519 -0.039 0.000 0.839 79 W CA -0.574 56.734 57.345 -0.062 0.000 2.576 79 W CB 0.106 29.585 29.460 0.031 0.000 1.346 79 W HN -0.015 nan 8.180 nan 0.000 0.708 80 K N 1.507 121.955 120.400 0.081 0.000 2.097 80 K HA -0.055 4.266 4.320 0.002 0.000 0.205 80 K C 2.170 178.797 176.600 0.045 0.000 1.050 80 K CA 1.487 57.811 56.287 0.062 0.000 0.938 80 K CB -0.267 32.246 32.500 0.022 0.000 0.718 80 K HN 0.049 nan 8.250 nan 0.000 0.442 81 A N -0.133 122.697 122.820 0.015 0.000 2.067 81 A HA -0.065 4.256 4.320 0.002 0.000 0.219 81 A C 1.903 179.508 177.584 0.034 0.000 1.158 81 A CA 0.871 52.911 52.037 0.007 0.000 0.661 81 A CB -0.367 18.614 19.000 -0.031 0.000 0.801 81 A HN 0.241 nan 8.150 nan 0.000 0.452 82 L N -0.969 120.299 121.223 0.076 0.000 2.217 82 L HA 0.160 4.501 4.340 0.002 0.000 0.211 82 L C 1.662 178.571 176.870 0.065 0.000 1.107 82 L CA 1.554 56.446 54.840 0.086 0.000 0.783 82 L CB -0.356 41.791 42.059 0.147 0.000 0.919 82 L HN 0.659 nan 8.230 nan 0.000 0.442 83 G N -0.130 108.711 108.800 0.069 0.000 2.160 83 G HA2 -0.265 3.696 3.960 0.002 0.000 0.244 83 G HA3 -0.265 3.696 3.960 0.002 0.000 0.244 83 G C 0.164 175.105 174.900 0.068 0.000 1.022 83 G CA 0.385 45.519 45.100 0.057 0.000 0.741 83 G HN 0.308 nan 8.290 nan 0.000 0.508 84 I N 1.087 121.717 120.570 0.099 0.000 2.533 84 I HA 0.431 4.602 4.170 0.002 0.000 0.290 84 I C 0.479 176.684 176.117 0.148 0.000 1.056 84 I CA -0.785 60.582 61.300 0.112 0.000 1.057 84 I CB 2.256 40.310 38.000 0.090 0.000 1.240 84 I HN 0.272 nan 8.210 nan 0.000 0.423 85 S N 6.909 122.695 115.700 0.143 0.000 2.499 85 S HA 0.569 5.040 4.470 0.002 0.000 0.279 85 S C -2.277 172.382 174.600 0.099 0.000 1.219 85 S CA -1.104 57.172 58.200 0.126 0.000 1.062 85 S CB 1.022 64.280 63.200 0.096 0.000 0.978 85 S HN 0.380 nan 8.310 nan 0.000 0.489 86 P HA 0.186 nan 4.420 nan 0.000 0.277 86 P C 1.171 178.236 177.300 -0.393 0.000 1.271 86 P CA -0.829 62.151 63.100 -0.201 0.000 0.795 86 P CB 0.593 32.323 31.700 0.051 0.000 1.101 87 M N -1.593 117.588 119.600 -0.697 0.000 2.358 87 M HA -0.027 4.454 4.480 0.002 0.000 0.264 87 M C 0.090 176.380 176.300 -0.017 0.000 1.064 87 M CA 1.676 56.720 55.300 -0.427 0.000 1.093 87 M CB -0.669 31.704 32.600 -0.379 0.000 1.401 87 M HN 0.373 nan 8.290 nan 0.000 0.440 88 H N 0.082 119.090 119.070 -0.104 0.000 3.060 88 H HA 0.180 4.737 4.556 0.001 0.000 0.330 88 H C -0.279 175.004 175.328 -0.075 0.000 1.305 88 H CA -0.382 55.634 56.048 -0.053 0.000 1.209 88 H CB 1.044 30.808 29.762 0.003 0.000 1.913 88 H HN 0.269 nan 8.280 nan 0.000 0.534 89 E N 1.011 120.765 120.200 -0.743 0.000 2.401 89 E HA -0.046 4.305 4.350 0.002 0.000 0.199 89 E C -0.415 175.721 176.600 -0.774 0.000 1.023 89 E CA 1.038 57.011 56.400 -0.713 0.000 0.859 89 E CB 0.178 29.474 29.700 -0.673 0.000 0.780 89 E HN 0.574 nan 8.360 nan 0.000 0.523 90 H N -0.613 118.167 119.070 -0.484 0.000 2.865 90 H HA 0.660 5.217 4.556 0.001 0.000 0.372 90 H C -1.210 174.125 175.328 0.013 0.000 1.173 90 H CA -0.934 55.030 56.048 -0.140 0.000 1.147 90 H CB 1.863 31.598 29.762 -0.046 0.000 1.805 90 H HN 0.142 nan 8.280 nan 0.000 0.553 91 A N 1.436 124.298 122.820 0.070 0.000 2.288 91 A HA 0.509 4.830 4.320 0.002 0.000 0.320 91 A C -0.677 176.824 177.584 -0.138 0.000 1.217 91 A CA -0.594 51.362 52.037 -0.135 0.000 0.840 91 A CB 0.342 19.131 19.000 -0.352 0.000 1.179 91 A HN 0.749 nan 8.150 nan 0.000 0.504 92 E N 0.573 120.695 120.200 -0.129 0.000 2.187 92 E HA 0.518 4.869 4.350 0.002 0.000 0.268 92 E C -0.775 175.804 176.600 -0.034 0.000 0.896 92 E CA -0.589 55.771 56.400 -0.066 0.000 0.766 92 E CB 2.464 32.153 29.700 -0.018 0.000 1.142 92 E HN 0.715 nan 8.360 nan 0.000 0.408 93 V N 0.409 120.323 119.914 0.001 0.000 2.577 93 V HA 0.674 4.795 4.120 0.002 0.000 0.303 93 V C -0.865 175.314 176.094 0.142 0.000 1.042 93 V CA -0.777 61.585 62.300 0.102 0.000 0.872 93 V CB 1.599 33.495 31.823 0.122 0.000 0.998 93 V HN 0.401 nan 8.190 nan 0.000 0.423 94 V N 6.970 126.979 119.914 0.159 0.000 2.427 94 V HA 0.724 4.845 4.120 0.002 0.000 0.286 94 V C -0.172 176.085 176.094 0.272 0.000 1.034 94 V CA -0.269 62.123 62.300 0.153 0.000 0.893 94 V CB 1.095 33.004 31.823 0.143 0.000 0.982 94 V HN 1.056 nan 8.190 nan 0.000 0.452 95 F N 1.230 121.265 119.950 0.141 0.000 2.588 95 F HA 0.790 5.319 4.527 0.003 0.000 0.310 95 F C -0.291 175.598 175.800 0.148 0.000 1.082 95 F CA -0.780 57.303 58.000 0.138 0.000 0.929 95 F CB 1.617 40.696 39.000 0.131 0.000 1.254 95 F HN 0.274 nan 8.300 nan 0.000 0.455 96 T N 2.587 117.291 114.554 0.250 0.000 2.744 96 T HA 0.647 4.998 4.350 0.002 0.000 0.291 96 T C -0.154 174.683 174.700 0.228 0.000 0.957 96 T CA -0.329 61.855 62.100 0.140 0.000 1.002 96 T CB 1.050 69.985 68.868 0.112 0.000 0.919 96 T HN 0.890 nan 8.240 nan 0.000 0.468 97 A N 4.768 127.652 122.820 0.107 0.000 2.366 97 A HA 0.496 4.817 4.320 0.002 0.000 0.322 97 A C 0.309 177.925 177.584 0.052 0.000 1.397 97 A CA -0.649 51.424 52.037 0.059 0.000 0.984 97 A CB -0.210 18.620 19.000 -0.283 0.000 1.149 97 A HN 0.883 nan 8.150 nan 0.000 0.540 98 N N 1.193 119.961 118.700 0.114 0.000 2.491 98 N HA 0.307 5.048 4.740 0.002 0.000 0.279 98 N C -0.050 175.495 175.510 0.059 0.000 1.236 98 N CA -0.609 52.486 53.050 0.075 0.000 0.982 98 N CB 0.444 38.988 38.487 0.095 0.000 1.194 98 N HN 0.673 nan 8.380 nan 0.000 0.582 99 D N -0.735 119.689 120.400 0.039 0.000 3.751 99 D HA -0.204 4.437 4.640 0.002 0.000 0.232 99 D C 0.509 176.825 176.300 0.026 0.000 2.018 99 D CA 1.016 55.033 54.000 0.028 0.000 0.920 99 D CB -0.112 40.704 40.800 0.027 0.000 0.802 99 D HN 0.421 nan 8.370 nan 0.000 0.892 100 S N -1.170 114.543 115.700 0.022 0.000 2.483 100 S HA 0.413 4.884 4.470 0.002 0.000 0.221 100 S C 0.818 175.426 174.600 0.015 0.000 1.030 100 S CA 0.511 58.720 58.200 0.016 0.000 0.925 100 S CB 1.188 64.397 63.200 0.015 0.000 0.795 100 S HN 0.908 nan 8.310 nan 0.000 0.511 101 G N 3.386 112.197 108.800 0.018 0.000 2.421 101 G HA2 0.049 4.010 3.960 0.002 0.000 0.360 101 G HA3 0.049 4.010 3.960 0.002 0.000 0.360 101 G C -3.409 171.510 174.900 0.032 0.000 1.219 101 G CA -1.114 44.000 45.100 0.024 0.000 1.257 101 G HN 0.104 nan 8.290 nan 0.000 0.609 102 P HA 0.533 nan 4.420 nan 0.000 0.281 102 P C -0.422 176.928 177.300 0.084 0.000 1.252 102 P CA -0.160 62.979 63.100 0.066 0.000 0.778 102 P CB 1.425 33.170 31.700 0.075 0.000 0.895 103 R N 2.688 123.271 120.500 0.140 0.000 2.888 103 R HA 0.523 4.864 4.340 0.002 0.000 0.266 103 R C 0.351 176.747 176.300 0.160 0.000 1.020 103 R CA -1.114 55.024 56.100 0.062 0.000 0.963 103 R CB 1.681 31.939 30.300 -0.069 0.000 1.197 103 R HN 0.513 nan 8.270 nan 0.000 0.481 104 R N 0.693 121.213 120.500 0.034 0.000 2.407 104 R HA 0.411 4.752 4.340 0.002 0.000 0.303 104 R C -0.760 175.490 176.300 -0.083 0.000 0.981 104 R CA -0.369 55.789 56.100 0.097 0.000 0.905 104 R CB 1.062 31.386 30.300 0.041 0.000 1.099 104 R HN 0.464 nan 8.270 nan 0.000 0.459 105 Y N 0.265 120.569 120.300 0.008 0.000 2.364 105 Y HA 0.303 4.854 4.550 0.002 0.000 0.340 105 Y C 0.088 175.895 175.900 -0.154 0.000 0.975 105 Y CA -0.629 57.404 58.100 -0.112 0.000 1.089 105 Y CB 2.552 40.883 38.460 -0.215 0.000 1.192 105 Y HN 0.425 nan 8.280 nan 0.000 0.454 106 T N 5.249 119.760 114.554 -0.072 0.000 2.786 106 T HA 0.460 4.811 4.350 0.002 0.000 0.283 106 T C -0.564 174.074 174.700 -0.104 0.000 0.992 106 T CA -0.571 61.477 62.100 -0.087 0.000 0.954 106 T CB 0.469 69.290 68.868 -0.078 0.000 0.934 106 T HN 0.255 nan 8.240 nan 0.000 0.440 107 I N 3.309 123.810 120.570 -0.116 0.000 2.312 107 I HA 0.529 4.700 4.170 0.002 0.000 0.290 107 I C 0.443 176.521 176.117 -0.065 0.000 1.008 107 I CA -0.961 60.280 61.300 -0.098 0.000 1.226 107 I CB 0.473 38.414 38.000 -0.098 0.000 1.371 107 I HN 0.654 nan 8.210 nan 0.000 0.468 108 A N 5.836 128.633 122.820 -0.039 0.000 2.304 108 A HA 0.876 5.197 4.320 0.002 0.000 0.323 108 A C -0.213 177.372 177.584 0.002 0.000 1.195 108 A CA -0.493 51.530 52.037 -0.024 0.000 0.826 108 A CB 1.114 20.105 19.000 -0.014 0.000 1.184 108 A HN 0.811 nan 8.150 nan 0.000 0.496 109 A N 3.234 126.052 122.820 -0.004 0.000 2.359 109 A HA 0.722 5.043 4.320 0.002 0.000 0.303 109 A C -0.547 177.062 177.584 0.043 0.000 1.066 109 A CA -0.386 51.664 52.037 0.022 0.000 0.730 109 A CB 0.740 19.720 19.000 -0.033 0.000 1.211 109 A HN 0.797 nan 8.150 nan 0.000 0.439 110 M N 3.773 123.432 119.600 0.098 0.000 2.072 110 M HA 0.401 4.882 4.480 0.002 0.000 0.331 110 M C -1.250 175.154 176.300 0.175 0.000 1.004 110 M CA 0.035 55.404 55.300 0.114 0.000 0.952 110 M CB 0.976 33.636 32.600 0.100 0.000 1.511 110 M HN 0.533 nan 8.290 nan 0.000 0.422 111 L N 2.007 123.354 121.223 0.207 0.000 2.322 111 L HA 0.649 4.990 4.340 0.002 0.000 0.281 111 L C -0.151 176.945 176.870 0.377 0.000 1.014 111 L CA -0.442 54.590 54.840 0.320 0.000 0.815 111 L CB 1.956 44.217 42.059 0.337 0.000 1.247 111 L HN 0.611 nan 8.230 nan 0.000 0.421 112 S N 2.104 117.910 115.700 0.176 0.000 2.599 112 S HA 0.463 4.934 4.470 0.002 0.000 0.294 112 S C -1.971 172.363 174.600 -0.444 0.000 1.094 112 S CA -1.062 57.012 58.200 -0.210 0.000 0.931 112 S CB 2.327 65.469 63.200 -0.096 0.000 1.093 112 S HN 0.365 nan 8.310 nan 0.000 0.488 113 P HA -0.076 nan 4.420 nan 0.000 0.216 113 P C 0.049 177.185 177.300 -0.272 0.000 1.150 113 P CA 1.523 64.305 63.100 -0.530 0.000 0.843 113 P CB 0.043 31.510 31.700 -0.388 0.000 0.787 114 Y N -2.291 117.946 120.300 -0.105 0.000 2.660 114 Y HA 0.430 4.981 4.550 0.001 0.000 0.254 114 Y C 0.810 176.703 175.900 -0.012 0.000 1.176 114 Y CA -0.195 57.891 58.100 -0.024 0.000 1.195 114 Y CB 0.836 39.273 38.460 -0.038 0.000 1.190 114 Y HN -0.163 nan 8.280 nan 0.000 0.535 115 S N -0.151 115.599 115.700 0.085 0.000 2.596 115 S HA 0.703 5.174 4.470 0.002 0.000 0.270 115 S C -2.011 172.673 174.600 0.141 0.000 1.155 115 S CA -0.499 57.726 58.200 0.042 0.000 0.827 115 S CB 1.308 64.523 63.200 0.026 0.000 1.130 115 S HN 0.190 nan 8.310 nan 0.000 0.467 116 Y N -1.052 119.279 120.300 0.052 0.000 2.604 116 Y HA 0.756 5.307 4.550 0.001 0.000 0.331 116 Y C -1.306 174.625 175.900 0.052 0.000 1.158 116 Y CA -0.865 57.273 58.100 0.062 0.000 1.056 116 Y CB 0.764 39.273 38.460 0.081 0.000 1.330 116 Y HN 0.379 nan 8.280 nan 0.000 0.457 117 S N 1.830 117.696 115.700 0.276 0.000 2.519 117 S HA 0.810 5.281 4.470 0.002 0.000 0.309 117 S C -1.113 173.627 174.600 0.233 0.000 1.100 117 S CA -0.658 57.643 58.200 0.167 0.000 1.059 117 S CB 1.614 64.872 63.200 0.097 0.000 1.008 117 S HN 0.703 nan 8.310 nan 0.000 0.478 118 T N 2.358 117.043 114.554 0.219 0.000 2.886 118 T HA 0.633 4.984 4.350 0.002 0.000 0.292 118 T C -0.721 174.042 174.700 0.104 0.000 1.012 118 T CA -0.694 61.503 62.100 0.162 0.000 0.982 118 T CB 1.819 70.800 68.868 0.188 0.000 1.018 118 T HN 0.428 nan 8.240 nan 0.000 0.451 119 T N 2.023 116.613 114.554 0.060 0.000 2.861 119 T HA 0.722 5.073 4.350 0.002 0.000 0.287 119 T C -0.550 174.153 174.700 0.005 0.000 1.003 119 T CA -0.682 61.439 62.100 0.035 0.000 0.977 119 T CB 1.578 70.460 68.868 0.023 0.000 0.996 119 T HN 0.824 nan 8.240 nan 0.000 0.448 120 A N 2.675 125.494 122.820 -0.002 0.000 2.288 120 A HA 0.729 5.050 4.320 0.002 0.000 0.320 120 A C -0.413 177.132 177.584 -0.065 0.000 1.217 120 A CA -0.599 51.411 52.037 -0.045 0.000 0.840 120 A CB 0.556 19.537 19.000 -0.030 0.000 1.179 120 A HN 0.685 nan 8.150 nan 0.000 0.504 121 V N 3.692 123.547 119.914 -0.099 0.000 2.357 121 V HA 0.420 4.541 4.120 0.002 0.000 0.284 121 V C -0.399 175.573 176.094 -0.204 0.000 1.018 121 V CA -0.414 61.818 62.300 -0.113 0.000 0.841 121 V CB 1.326 33.100 31.823 -0.083 0.000 0.991 121 V HN 0.612 nan 8.190 nan 0.000 0.437 122 V N 4.573 124.342 119.914 -0.241 0.000 2.407 122 V HA 0.609 4.730 4.120 0.002 0.000 0.291 122 V C 0.172 176.111 176.094 -0.257 0.000 1.018 122 V CA -0.398 61.652 62.300 -0.416 0.000 0.842 122 V CB 2.035 33.561 31.823 -0.495 0.000 0.996 122 V HN 0.995 nan 8.190 nan 0.000 0.426 123 T N 1.653 116.070 114.554 -0.228 0.000 2.863 123 T HA 0.844 5.195 4.350 0.002 0.000 0.285 123 T C -0.463 174.181 174.700 -0.093 0.000 1.009 123 T CA -0.571 61.456 62.100 -0.122 0.000 0.989 123 T CB 2.024 70.844 68.868 -0.081 0.000 1.004 123 T HN 0.626 nan 8.240 nan 0.000 0.455 124 N N 0.000 118.665 118.700 -0.059 0.000 1.763 124 N HA 0.000 4.741 4.740 0.002 0.000 0.220 124 N CA 0.000 53.031 53.050 -0.032 0.000 0.885 124 N CB 0.000 38.478 38.487 -0.015 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667