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 3a4d_1_A DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGELHGLT DATA SEQUENCE TEEEFVEGIY KVEIDTKSYW KALGISPFHE HAEVVFTAND SGPRRYTIAA DATA SEQUENCE LLSPYSYSTT AVVTNP 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 0.000 175.023 174.990 0.055 0.000 1.270 10 C CA 0.000 59.045 59.018 0.046 0.000 1.963 10 C CB 0.000 27.781 27.740 0.069 0.000 2.134 11 P HA 0.176 nan 4.420 nan 0.000 0.240 11 P C -0.105 177.245 177.300 0.083 0.000 1.190 11 P CA 0.406 63.589 63.100 0.139 0.000 0.781 11 P CB 0.396 32.275 31.700 0.298 0.000 0.931 12 L N 1.285 122.440 121.223 -0.113 0.000 2.528 12 L HA 0.472 4.815 4.340 0.005 0.000 0.267 12 L C -0.969 175.824 176.870 -0.128 0.000 0.961 12 L CA -0.866 53.865 54.840 -0.181 0.000 0.866 12 L CB 1.507 43.203 42.059 -0.605 0.000 1.248 12 L HN -0.154 nan 8.230 nan 0.000 0.404 13 M N 4.223 123.771 119.600 -0.086 0.000 2.593 13 M HA 0.819 5.302 4.480 0.005 0.000 0.290 13 M C -1.565 174.644 176.300 -0.152 0.000 1.244 13 M CA -0.993 54.213 55.300 -0.156 0.000 0.857 13 M CB 2.159 34.657 32.600 -0.170 0.000 1.738 13 M HN 0.193 nan 8.290 nan 0.000 0.461 14 V N 1.554 121.344 119.914 -0.207 0.000 2.588 14 V HA 0.590 4.714 4.120 0.005 0.000 0.304 14 V C -0.746 175.241 176.094 -0.179 0.000 1.042 14 V CA -0.582 61.623 62.300 -0.157 0.000 0.877 14 V CB 2.115 33.855 31.823 -0.138 0.000 0.996 14 V HN 0.910 nan 8.190 nan 0.000 0.425 15 K N 3.260 123.581 120.400 -0.132 0.000 2.397 15 K HA 0.825 5.149 4.320 0.005 0.000 0.253 15 K C -1.788 174.748 176.600 -0.108 0.000 0.932 15 K CA -0.467 55.749 56.287 -0.117 0.000 0.795 15 K CB 2.126 34.576 32.500 -0.083 0.000 1.159 15 K HN 0.485 nan 8.250 nan 0.000 0.424 16 V N 5.477 125.315 119.914 -0.126 0.000 2.588 16 V HA 0.467 4.590 4.120 0.005 0.000 0.304 16 V C -0.625 175.383 176.094 -0.143 0.000 1.042 16 V CA -0.904 61.303 62.300 -0.154 0.000 0.877 16 V CB 1.508 33.188 31.823 -0.238 0.000 0.996 16 V HN 0.702 nan 8.190 nan 0.000 0.425 17 L N 2.994 124.155 121.223 -0.103 0.000 2.334 17 L HA 0.632 4.975 4.340 0.005 0.000 0.273 17 L C -0.563 176.280 176.870 -0.045 0.000 1.013 17 L CA -0.569 54.237 54.840 -0.057 0.000 0.816 17 L CB 2.131 44.186 42.059 -0.006 0.000 1.278 17 L HN 0.580 nan 8.230 nan 0.000 0.431 18 D N 1.399 121.801 120.400 0.003 0.000 2.373 18 D HA 0.306 4.950 4.640 0.005 0.000 0.227 18 D C 0.491 176.906 176.300 0.191 0.000 1.091 18 D CA -0.267 53.801 54.000 0.114 0.000 0.840 18 D CB 2.148 43.027 40.800 0.132 0.000 1.060 18 D HN 0.621 nan 8.370 nan 0.000 0.502 19 A N 3.451 126.425 122.820 0.256 0.000 2.119 19 A HA -0.017 4.307 4.320 0.005 0.000 0.217 19 A C 1.993 179.698 177.584 0.202 0.000 1.153 19 A CA 0.562 52.717 52.037 0.197 0.000 0.692 19 A CB 0.068 19.176 19.000 0.180 0.000 0.799 19 A HN 0.496 nan 8.150 nan 0.000 0.458 20 V N -0.086 120.007 119.914 0.298 0.000 2.346 20 V HA -0.151 3.972 4.120 0.005 0.000 0.244 20 V C 2.422 178.627 176.094 0.184 0.000 1.037 20 V CA 1.904 64.350 62.300 0.242 0.000 1.029 20 V CB -0.614 31.405 31.823 0.327 0.000 0.663 20 V HN 0.526 nan 8.190 nan 0.000 0.454 21 R N 0.068 120.687 120.500 0.197 0.000 2.280 21 R HA 0.253 4.596 4.340 0.005 0.000 0.195 21 R C 1.355 177.715 176.300 0.100 0.000 0.935 21 R CA 0.675 56.855 56.100 0.134 0.000 1.033 21 R CB 0.172 30.552 30.300 0.133 0.000 0.964 21 R HN 0.556 nan 8.270 nan 0.000 0.489 22 G N 2.435 111.298 108.800 0.104 0.000 2.351 22 G HA2 -0.270 3.693 3.960 0.005 0.000 0.297 22 G HA3 -0.270 3.693 3.960 0.005 0.000 0.297 22 G C -0.171 174.764 174.900 0.059 0.000 1.054 22 G CA 0.568 45.712 45.100 0.074 0.000 1.123 22 G HN 0.454 nan 8.290 nan 0.000 0.512 23 S N -1.156 114.580 115.700 0.060 0.000 2.596 23 S HA 0.881 5.354 4.470 0.005 0.000 0.270 23 S C -2.952 171.663 174.600 0.024 0.000 1.155 23 S CA -1.186 57.040 58.200 0.043 0.000 0.827 23 S CB 3.039 66.270 63.200 0.052 0.000 1.130 23 S HN 0.278 nan 8.310 nan 0.000 0.467 24 P HA 0.310 nan 4.420 nan 0.000 0.268 24 P C -0.821 176.454 177.300 -0.041 0.000 1.208 24 P CA -0.020 63.065 63.100 -0.025 0.000 0.777 24 P CB 0.187 31.875 31.700 -0.020 0.000 0.875 25 A N 4.191 126.927 122.820 -0.139 0.000 2.260 25 A HA 0.522 4.845 4.320 0.005 0.000 0.312 25 A C 0.551 178.027 177.584 -0.181 0.000 1.321 25 A CA -0.802 51.068 52.037 -0.278 0.000 0.928 25 A CB -0.693 17.850 19.000 -0.760 0.000 1.158 25 A HN 0.600 nan 8.150 nan 0.000 0.542 26 I N -0.377 120.193 120.570 -0.000 0.000 2.428 26 I HA 0.595 4.768 4.170 0.005 0.000 0.296 26 I C 0.285 176.425 176.117 0.039 0.000 0.985 26 I CA -0.612 60.694 61.300 0.009 0.000 1.260 26 I CB 1.027 39.042 38.000 0.026 0.000 1.389 26 I HN 0.690 nan 8.210 nan 0.000 0.484 27 N N 2.214 120.911 118.700 -0.004 0.000 2.747 27 N HA -0.134 4.609 4.740 0.005 0.000 0.249 27 N C -0.907 174.607 175.510 0.006 0.000 1.107 27 N CA 0.740 53.793 53.050 0.004 0.000 0.707 27 N CB -0.832 37.672 38.487 0.030 0.000 1.054 27 N HN 0.511 nan 8.380 nan 0.000 0.555 28 V N 0.457 120.337 119.914 -0.057 0.000 2.461 28 V HA 0.632 4.755 4.120 0.005 0.000 0.275 28 V C 0.997 177.047 176.094 -0.073 0.000 1.047 28 V CA -0.279 61.970 62.300 -0.085 0.000 0.955 28 V CB 1.248 32.934 31.823 -0.228 0.000 0.988 28 V HN 0.358 nan 8.190 nan 0.000 0.471 29 A N 5.362 128.163 122.820 -0.030 0.000 2.388 29 A HA 0.666 4.989 4.320 0.005 0.000 0.257 29 A C -0.408 177.145 177.584 -0.051 0.000 1.095 29 A CA -0.236 51.777 52.037 -0.041 0.000 0.791 29 A CB 0.598 19.628 19.000 0.050 0.000 1.029 29 A HN 0.721 nan 8.150 nan 0.000 0.489 30 V N 4.185 124.003 119.914 -0.160 0.000 2.623 30 V HA 0.378 4.501 4.120 0.005 0.000 0.304 30 V C -0.721 175.198 176.094 -0.292 0.000 1.054 30 V CA -0.580 61.641 62.300 -0.131 0.000 0.882 30 V CB 1.704 33.444 31.823 -0.138 0.000 1.002 30 V HN 0.973 nan 8.190 nan 0.000 0.424 31 H N 2.920 121.918 119.070 -0.119 0.000 2.529 31 H HA 0.649 5.209 4.556 0.006 0.000 0.348 31 H C -1.109 174.010 175.328 -0.349 0.000 1.079 31 H CA -0.523 55.371 56.048 -0.255 0.000 1.198 31 H CB 2.590 32.220 29.762 -0.219 0.000 1.521 31 H HN 0.408 nan 8.280 nan 0.000 0.514 32 V N 4.477 124.175 119.914 -0.359 0.000 2.513 32 V HA 0.365 4.488 4.120 0.005 0.000 0.299 32 V C -0.523 175.313 176.094 -0.430 0.000 1.035 32 V CA -0.603 61.590 62.300 -0.179 0.000 0.889 32 V CB 1.138 33.027 31.823 0.110 0.000 0.988 32 V HN 0.480 nan 8.190 nan 0.000 0.440 33 F N 2.441 122.499 119.950 0.181 0.000 2.593 33 F HA 0.744 5.274 4.527 0.005 0.000 0.320 33 F C 0.115 176.067 175.800 0.253 0.000 1.060 33 F CA -0.838 57.308 58.000 0.243 0.000 0.940 33 F CB 1.978 41.072 39.000 0.157 0.000 1.268 33 F HN 0.309 nan 8.300 nan 0.000 0.475 34 R N 1.689 122.424 120.500 0.391 0.000 2.561 34 R HA 0.369 4.712 4.340 0.005 0.000 0.297 34 R C -1.010 175.266 176.300 -0.040 0.000 0.969 34 R CA -0.895 55.127 56.100 -0.129 0.000 0.879 34 R CB 1.653 31.680 30.300 -0.454 0.000 1.178 34 R HN 0.715 nan 8.270 nan 0.000 0.445 35 K N 2.547 122.735 120.400 -0.355 0.000 2.416 35 K HA 0.191 4.514 4.320 0.005 0.000 0.283 35 K C -0.562 175.798 176.600 -0.399 0.000 1.037 35 K CA 0.034 55.908 56.287 -0.688 0.000 0.995 35 K CB 0.901 32.819 32.500 -0.969 0.000 0.938 35 K HN 0.650 nan 8.250 nan 0.000 0.475 36 A N 3.451 126.080 122.820 -0.319 0.000 2.304 36 A HA 0.441 4.764 4.320 0.005 0.000 0.271 36 A C 1.260 178.732 177.584 -0.187 0.000 1.091 36 A CA 0.298 52.222 52.037 -0.189 0.000 0.812 36 A CB 0.698 19.630 19.000 -0.115 0.000 1.056 36 A HN 0.959 nan 8.150 nan 0.000 0.489 37 A N 0.991 123.735 122.820 -0.128 0.000 1.935 37 A HA -0.304 4.019 4.320 0.005 0.000 0.224 37 A C 1.543 179.064 177.584 -0.105 0.000 1.324 37 A CA 2.663 54.640 52.037 -0.101 0.000 0.686 37 A CB -0.899 18.061 19.000 -0.066 0.000 0.837 37 A HN 1.009 nan 8.150 nan 0.000 0.481 38 D N -2.774 117.565 120.400 -0.100 0.000 2.363 38 D HA -0.004 4.640 4.640 0.005 0.000 0.226 38 D C 0.492 176.714 176.300 -0.129 0.000 1.020 38 D CA 1.118 55.061 54.000 -0.095 0.000 0.892 38 D CB -0.119 40.640 40.800 -0.068 0.000 0.900 38 D HN 0.446 nan 8.370 nan 0.000 0.531 39 D N -0.650 119.637 120.400 -0.188 0.000 2.876 39 D HA -0.161 4.483 4.640 0.005 0.000 0.196 39 D C -0.220 175.873 176.300 -0.344 0.000 1.014 39 D CA 1.472 55.315 54.000 -0.261 0.000 1.012 39 D CB -1.679 39.007 40.800 -0.189 0.000 1.080 39 D HN 0.519 nan 8.370 nan 0.000 0.438 40 T N -2.496 111.900 114.554 -0.263 0.000 2.849 40 T HA 0.473 4.827 4.350 0.005 0.000 0.284 40 T C 0.380 174.889 174.700 -0.318 0.000 1.004 40 T CA -0.479 61.483 62.100 -0.229 0.000 1.021 40 T CB 0.715 69.534 68.868 -0.081 0.000 1.013 40 T HN 0.204 nan 8.240 nan 0.000 0.527 41 W N 1.723 122.984 121.300 -0.065 0.000 2.416 41 W HA 0.323 4.987 4.660 0.008 0.000 0.318 41 W C 0.497 177.078 176.519 0.103 0.000 1.150 41 W CA -0.735 56.590 57.345 -0.033 0.000 1.392 41 W CB 0.405 29.748 29.460 -0.194 0.000 1.311 41 W HN 0.551 nan 8.180 nan 0.000 0.436 42 E N 4.394 124.809 120.200 0.358 0.000 2.283 42 E HA 0.207 4.560 4.350 0.005 0.000 0.278 42 E C -2.229 174.654 176.600 0.473 0.000 1.027 42 E CA -2.040 54.557 56.400 0.329 0.000 0.843 42 E CB 0.742 30.555 29.700 0.189 0.000 1.062 42 E HN -0.019 nan 8.360 nan 0.000 0.401 43 P HA -0.076 nan 4.420 nan 0.000 0.262 43 P C -0.527 176.865 177.300 0.153 0.000 1.182 43 P CA 0.520 63.733 63.100 0.188 0.000 0.761 43 P CB 0.193 31.972 31.700 0.131 0.000 0.795 44 F N 3.886 123.783 119.950 -0.089 0.000 2.577 44 F HA 0.582 5.111 4.527 0.002 0.000 0.276 44 F C 0.224 175.996 175.800 -0.048 0.000 1.032 44 F CA 0.555 58.560 58.000 0.008 0.000 1.297 44 F CB 0.410 39.491 39.000 0.135 0.000 1.061 44 F HN 0.357 nan 8.300 nan 0.000 0.680 45 A N -0.365 122.373 122.820 -0.136 0.000 2.586 45 A HA 0.642 4.965 4.320 0.005 0.000 0.291 45 A C -1.137 176.317 177.584 -0.216 0.000 1.062 45 A CA 0.049 51.946 52.037 -0.234 0.000 0.666 45 A CB 0.560 19.419 19.000 -0.235 0.000 1.281 45 A HN 0.502 nan 8.150 nan 0.000 0.421 46 S N -0.683 114.876 115.700 -0.234 0.000 2.596 46 S HA 0.986 5.459 4.470 0.005 0.000 0.270 46 S C -0.188 174.251 174.600 -0.268 0.000 1.155 46 S CA 0.023 58.028 58.200 -0.325 0.000 0.827 46 S CB 1.297 64.204 63.200 -0.488 0.000 1.130 46 S HN 2.686 nan 8.310 nan 0.000 0.467 47 G N 0.338 108.964 108.800 -0.290 0.000 2.428 47 G HA2 0.568 4.531 3.960 0.005 0.000 0.304 47 G HA3 0.568 4.531 3.960 0.005 0.000 0.304 47 G C -2.298 172.493 174.900 -0.182 0.000 1.303 47 G CA -0.899 44.084 45.100 -0.196 0.000 0.825 47 G HN 0.749 nan 8.290 nan 0.000 0.484 48 K N 0.290 120.614 120.400 -0.126 0.000 2.318 48 K HA 0.632 4.956 4.320 0.005 0.000 0.249 48 K C 0.213 176.757 176.600 -0.094 0.000 0.942 48 K CA -0.615 55.612 56.287 -0.100 0.000 0.808 48 K CB 2.028 34.488 32.500 -0.066 0.000 1.189 48 K HN 0.798 nan 8.250 nan 0.000 0.428 49 T N -0.911 113.584 114.554 -0.099 0.000 2.900 49 T HA 0.102 4.455 4.350 0.005 0.000 0.307 49 T C 0.795 175.459 174.700 -0.060 0.000 1.065 49 T CA -0.674 61.368 62.100 -0.097 0.000 1.105 49 T CB 0.933 69.728 68.868 -0.121 0.000 0.979 49 T HN 0.577 nan 8.240 nan 0.000 0.544 50 S N 1.186 116.860 115.700 -0.044 0.000 2.552 50 S HA 0.291 4.764 4.470 0.005 0.000 0.271 50 S C 1.129 175.720 174.600 -0.014 0.000 1.168 50 S CA -0.709 57.481 58.200 -0.017 0.000 1.026 50 S CB 0.205 63.411 63.200 0.009 0.000 1.120 50 S HN 0.688 nan 8.310 nan 0.000 0.514 51 E N 0.984 121.182 120.200 -0.003 0.000 2.204 51 E HA -0.054 4.299 4.350 0.005 0.000 0.195 51 E C 2.072 178.672 176.600 0.000 0.000 0.990 51 E CA 1.421 57.822 56.400 0.000 0.000 0.821 51 E CB -0.661 29.041 29.700 0.003 0.000 0.750 51 E HN 0.729 nan 8.360 nan 0.000 0.477 52 S N -1.433 114.269 115.700 0.003 0.000 2.605 52 S HA 0.245 4.718 4.470 0.005 0.000 0.217 52 S C 1.487 176.078 174.600 -0.015 0.000 0.958 52 S CA 0.495 58.697 58.200 0.004 0.000 0.919 52 S CB 0.221 63.435 63.200 0.023 0.000 0.780 52 S HN 0.248 nan 8.310 nan 0.000 0.507 53 G N 0.643 109.421 108.800 -0.036 0.000 2.148 53 G HA2 -0.240 3.723 3.960 0.005 0.000 0.254 53 G HA3 -0.240 3.723 3.960 0.005 0.000 0.254 53 G C -0.294 174.549 174.900 -0.095 0.000 0.981 53 G CA 0.262 45.317 45.100 -0.076 0.000 0.670 53 G HN 0.626 nan 8.290 nan 0.000 0.528 54 E N -0.889 119.264 120.200 -0.079 0.000 2.202 54 E HA 0.680 5.033 4.350 0.005 0.000 0.272 54 E C -0.816 175.662 176.600 -0.203 0.000 0.951 54 E CA -1.049 55.259 56.400 -0.155 0.000 0.813 54 E CB 2.178 31.833 29.700 -0.076 0.000 1.151 54 E HN 0.184 nan 8.360 nan 0.000 0.398 55 L N 3.215 124.230 121.223 -0.346 0.000 2.372 55 L HA 0.322 4.665 4.340 0.005 0.000 0.273 55 L C -1.408 175.213 176.870 -0.415 0.000 0.989 55 L CA -0.347 54.328 54.840 -0.275 0.000 0.841 55 L CB 0.768 42.709 42.059 -0.196 0.000 1.225 55 L HN 0.549 nan 8.230 nan 0.000 0.414 56 H N 3.212 122.242 119.070 -0.067 0.000 2.710 56 H HA 0.629 5.175 4.556 -0.016 0.000 0.361 56 H C 0.705 175.990 175.328 -0.071 0.000 1.175 56 H CA -0.065 55.945 56.048 -0.064 0.000 1.206 56 H CB 2.164 31.896 29.762 -0.050 0.000 1.750 56 H HN 0.761 nan 8.280 nan 0.000 0.553 57 G N 1.006 109.840 108.800 0.057 0.000 2.136 57 G HA2 -0.256 3.707 3.960 0.005 0.000 0.242 57 G HA3 -0.256 3.707 3.960 0.005 0.000 0.242 57 G C 1.100 175.967 174.900 -0.055 0.000 0.989 57 G CA 0.489 45.590 45.100 0.001 0.000 0.682 57 G HN 0.539 nan 8.290 nan 0.000 0.522 58 L N -0.863 120.309 121.223 -0.084 0.000 2.083 58 L HA 0.178 4.521 4.340 0.005 0.000 0.209 58 L C 1.761 178.547 176.870 -0.139 0.000 1.083 58 L CA 2.077 56.845 54.840 -0.120 0.000 0.752 58 L CB -0.108 41.876 42.059 -0.125 0.000 0.899 58 L HN 0.477 nan 8.230 nan 0.000 0.433 59 T N -2.472 112.012 114.554 -0.116 0.000 2.645 59 T HA 0.437 4.790 4.350 0.005 0.000 0.300 59 T C -1.032 173.654 174.700 -0.023 0.000 1.210 59 T CA -0.132 61.915 62.100 -0.088 0.000 1.034 59 T CB 1.644 70.510 68.868 -0.004 0.000 1.537 59 T HN 0.156 nan 8.240 nan 0.000 0.492 60 T N -1.293 113.293 114.554 0.053 0.000 2.916 60 T HA 0.498 4.852 4.350 0.005 0.000 0.292 60 T C 0.933 175.738 174.700 0.175 0.000 1.055 60 T CA -0.351 61.798 62.100 0.082 0.000 1.009 60 T CB 1.753 70.656 68.868 0.059 0.000 1.118 60 T HN 0.750 nan 8.240 nan 0.000 0.497 61 E N 0.575 120.871 120.200 0.160 0.000 2.130 61 E HA -0.248 4.105 4.350 0.005 0.000 0.196 61 E C 1.723 178.437 176.600 0.190 0.000 0.998 61 E CA 1.784 58.304 56.400 0.200 0.000 0.806 61 E CB -0.051 29.732 29.700 0.137 0.000 0.738 61 E HN 0.807 nan 8.360 nan 0.000 0.459 62 E N 0.001 120.287 120.200 0.144 0.000 2.077 62 E HA -0.234 4.120 4.350 0.005 0.000 0.193 62 E C 1.989 178.689 176.600 0.167 0.000 0.989 62 E CA 1.343 57.818 56.400 0.124 0.000 0.800 62 E CB -0.006 29.747 29.700 0.087 0.000 0.746 62 E HN 0.388 nan 8.360 nan 0.000 0.452 63 E N -0.534 119.792 120.200 0.210 0.000 2.230 63 E HA -0.115 4.238 4.350 0.005 0.000 0.192 63 E C 0.220 177.121 176.600 0.502 0.000 0.987 63 E CA -0.049 56.515 56.400 0.274 0.000 0.841 63 E CB 0.082 29.885 29.700 0.171 0.000 0.783 63 E HN 0.068 nan 8.360 nan 0.000 0.481 64 F N 3.601 123.717 119.950 0.278 0.000 2.661 64 F HA 0.150 4.681 4.527 0.007 0.000 0.356 64 F C 0.047 175.931 175.800 0.140 0.000 1.244 64 F CA -1.211 56.931 58.000 0.237 0.000 1.290 64 F CB -0.532 38.536 39.000 0.113 0.000 1.677 64 F HN -0.183 nan 8.300 nan 0.000 0.649 65 V N 0.502 120.512 119.914 0.159 0.000 3.403 65 V HA 0.382 4.505 4.120 0.005 0.000 0.305 65 V C 0.613 176.657 176.094 -0.083 0.000 1.060 65 V CA -1.177 61.137 62.300 0.022 0.000 1.053 65 V CB 0.450 32.321 31.823 0.080 0.000 1.198 65 V HN 0.406 nan 8.190 nan 0.000 0.447 66 E N 0.151 120.310 120.200 -0.068 0.000 2.481 66 E HA 0.439 4.792 4.350 0.005 0.000 0.263 66 E C 0.259 176.830 176.600 -0.048 0.000 0.992 66 E CA 1.193 57.553 56.400 -0.067 0.000 0.938 66 E CB 0.451 30.124 29.700 -0.045 0.000 0.933 66 E HN 1.164 nan 8.360 nan 0.000 0.453 67 G N 1.908 110.678 108.800 -0.050 0.000 2.317 67 G HA2 0.225 4.188 3.960 0.005 0.000 0.293 67 G HA3 0.225 4.188 3.960 0.005 0.000 0.293 67 G C -1.407 173.338 174.900 -0.258 0.000 1.287 67 G CA -0.998 43.965 45.100 -0.229 0.000 0.850 67 G HN 0.433 nan 8.290 nan 0.000 0.515 68 I N 0.479 120.813 120.570 -0.392 0.000 2.377 68 I HA 0.530 4.703 4.170 0.005 0.000 0.293 68 I C -0.911 174.973 176.117 -0.389 0.000 0.987 68 I CA -0.685 60.463 61.300 -0.253 0.000 1.185 68 I CB 1.524 39.442 38.000 -0.137 0.000 1.341 68 I HN 0.409 nan 8.210 nan 0.000 0.455 69 Y N 4.233 124.341 120.300 -0.320 0.000 2.524 69 Y HA 0.506 5.062 4.550 0.010 0.000 0.344 69 Y C -0.157 175.572 175.900 -0.284 0.000 1.012 69 Y CA -0.898 57.010 58.100 -0.319 0.000 1.068 69 Y CB 2.067 40.083 38.460 -0.739 0.000 1.249 69 Y HN 0.386 nan 8.280 nan 0.000 0.468 70 K N 1.585 121.955 120.400 -0.050 0.000 2.507 70 K HA 0.677 5.000 4.320 0.005 0.000 0.252 70 K C -2.156 174.476 176.600 0.053 0.000 0.943 70 K CA -0.564 55.598 56.287 -0.207 0.000 0.808 70 K CB 1.312 33.264 32.500 -0.915 0.000 1.142 70 K HN 0.508 nan 8.250 nan 0.000 0.426 71 V N 4.494 124.483 119.914 0.126 0.000 2.333 71 V HA 0.212 4.335 4.120 0.005 0.000 0.274 71 V C -0.271 175.856 176.094 0.055 0.000 1.028 71 V CA -0.527 61.847 62.300 0.124 0.000 0.851 71 V CB 0.985 32.909 31.823 0.167 0.000 1.000 71 V HN 0.808 nan 8.190 nan 0.000 0.456 72 E N 5.877 126.111 120.200 0.057 0.000 2.134 72 E HA 0.496 4.849 4.350 0.005 0.000 0.278 72 E C -1.169 175.426 176.600 -0.008 0.000 0.959 72 E CA -0.612 55.775 56.400 -0.021 0.000 0.783 72 E CB 1.244 30.907 29.700 -0.060 0.000 1.095 72 E HN 0.643 nan 8.360 nan 0.000 0.399 73 I N 4.069 124.616 120.570 -0.040 0.000 2.339 73 I HA 0.145 4.318 4.170 0.005 0.000 0.290 73 I C -0.498 175.617 176.117 -0.003 0.000 0.994 73 I CA -0.825 60.447 61.300 -0.048 0.000 1.191 73 I CB 1.417 39.346 38.000 -0.118 0.000 1.343 73 I HN 0.394 nan 8.210 nan 0.000 0.458 74 D N 5.296 125.714 120.400 0.029 0.000 2.551 74 D HA 0.035 4.679 4.640 0.005 0.000 0.223 74 D C 1.553 177.897 176.300 0.073 0.000 1.144 74 D CA 0.082 54.134 54.000 0.088 0.000 1.025 74 D CB 0.637 41.504 40.800 0.111 0.000 1.085 74 D HN 0.622 nan 8.370 nan 0.000 0.506 75 T N -1.765 112.838 114.554 0.082 0.000 2.985 75 T HA -0.125 4.228 4.350 0.005 0.000 0.266 75 T C 1.717 176.569 174.700 0.253 0.000 1.076 75 T CA 0.450 62.608 62.100 0.098 0.000 1.135 75 T CB 0.314 69.272 68.868 0.149 0.000 0.890 75 T HN 0.187 nan 8.240 nan 0.000 0.480 76 K N 1.188 121.728 120.400 0.234 0.000 2.026 76 K HA -0.069 4.255 4.320 0.005 0.000 0.208 76 K C 2.528 179.245 176.600 0.195 0.000 1.048 76 K CA 1.453 57.884 56.287 0.239 0.000 0.929 76 K CB -0.335 32.244 32.500 0.132 0.000 0.713 76 K HN 0.307 nan 8.250 nan 0.000 0.439 77 S N 0.108 115.891 115.700 0.138 0.000 2.382 77 S HA -0.178 4.296 4.470 0.005 0.000 0.228 77 S C 1.554 176.199 174.600 0.074 0.000 1.027 77 S CA 1.293 59.550 58.200 0.096 0.000 0.991 77 S CB -0.486 62.764 63.200 0.082 0.000 0.823 77 S HN 0.425 nan 8.310 nan 0.000 0.469 78 Y N 0.949 121.206 120.300 -0.071 0.000 2.070 78 Y HA -0.245 4.313 4.550 0.013 0.000 0.280 78 Y C 1.921 177.707 175.900 -0.191 0.000 1.148 78 Y CA 1.573 59.545 58.100 -0.213 0.000 1.125 78 Y CB -0.676 37.537 38.460 -0.411 0.000 0.975 78 Y HN 0.293 nan 8.280 nan 0.000 0.492 79 W N 0.815 122.132 121.300 0.027 0.000 2.363 79 W HA -0.136 4.528 4.660 0.006 0.000 0.296 79 W C 2.428 178.904 176.519 -0.071 0.000 1.212 79 W CA 1.269 58.587 57.345 -0.045 0.000 1.260 79 W CB -0.200 29.320 29.460 0.101 0.000 1.131 79 W HN -0.082 nan 8.180 nan 0.000 0.530 80 K N 0.078 120.596 120.400 0.196 0.000 2.097 80 K HA -0.125 4.198 4.320 0.005 0.000 0.206 80 K C 2.197 178.817 176.600 0.034 0.000 1.049 80 K CA 1.405 57.756 56.287 0.107 0.000 0.933 80 K CB -0.575 31.978 32.500 0.088 0.000 0.717 80 K HN 0.135 nan 8.250 nan 0.000 0.442 81 A N 1.193 123.997 122.820 -0.028 0.000 2.067 81 A HA -0.061 4.263 4.320 0.005 0.000 0.219 81 A C 1.839 179.372 177.584 -0.086 0.000 1.158 81 A CA 0.968 52.968 52.037 -0.062 0.000 0.661 81 A CB -0.386 18.562 19.000 -0.086 0.000 0.801 81 A HN 0.173 nan 8.150 nan 0.000 0.452 82 L N -1.051 120.101 121.223 -0.119 0.000 2.612 82 L HA 0.221 4.564 4.340 0.005 0.000 0.230 82 L C 1.551 178.443 176.870 0.037 0.000 1.140 82 L CA 0.485 55.292 54.840 -0.056 0.000 0.896 82 L CB -0.247 41.757 42.059 -0.092 0.000 1.065 82 L HN 0.536 nan 8.230 nan 0.000 0.447 83 G N 0.691 109.520 108.800 0.048 0.000 2.141 83 G HA2 -0.271 3.692 3.960 0.005 0.000 0.242 83 G HA3 -0.271 3.692 3.960 0.005 0.000 0.242 83 G C 0.073 175.022 174.900 0.081 0.000 0.982 83 G CA -0.223 44.911 45.100 0.056 0.000 0.662 83 G HN 0.294 nan 8.290 nan 0.000 0.527 84 I N 1.462 122.111 120.570 0.131 0.000 2.377 84 I HA 0.425 4.599 4.170 0.005 0.000 0.293 84 I C 0.228 176.430 176.117 0.141 0.000 0.987 84 I CA -0.659 60.722 61.300 0.134 0.000 1.185 84 I CB 2.012 40.115 38.000 0.171 0.000 1.341 84 I HN 0.027 nan 8.210 nan 0.000 0.455 85 S N 7.867 123.629 115.700 0.103 0.000 2.409 85 S HA 0.330 4.803 4.470 0.005 0.000 0.308 85 S C -2.055 172.589 174.600 0.073 0.000 1.080 85 S CA -1.010 57.245 58.200 0.092 0.000 1.081 85 S CB 0.125 63.372 63.200 0.078 0.000 1.009 85 S HN 0.445 nan 8.310 nan 0.000 0.502 86 P HA 0.314 nan 4.420 nan 0.000 0.281 86 P C 0.526 177.638 177.300 -0.314 0.000 1.281 86 P CA -0.722 62.297 63.100 -0.135 0.000 0.811 86 P CB 0.753 32.454 31.700 0.002 0.000 1.154 87 F N 0.229 119.694 119.950 -0.809 0.000 2.149 87 F HA 0.045 4.574 4.527 0.004 0.000 0.294 87 F C 1.008 176.496 175.800 -0.520 0.000 1.095 87 F CA 0.991 58.431 58.000 -0.933 0.000 1.276 87 F CB -0.757 37.466 39.000 -1.296 0.000 1.023 87 F HN 0.286 nan 8.300 nan 0.000 0.480 88 H N 0.393 119.386 119.070 -0.128 0.000 2.511 88 H HA 0.181 4.742 4.556 0.008 0.000 0.346 88 H C 1.251 176.482 175.328 -0.162 0.000 1.128 88 H CA -0.176 55.798 56.048 -0.124 0.000 1.342 88 H CB 0.766 30.631 29.762 0.171 0.000 1.470 88 H HN 0.041 nan 8.280 nan 0.000 0.546 89 E N 1.606 121.703 120.200 -0.172 0.000 2.107 89 E HA -0.067 4.287 4.350 0.005 0.000 0.191 89 E C 0.268 176.786 176.600 -0.137 0.000 0.982 89 E CA 1.143 57.401 56.400 -0.235 0.000 0.809 89 E CB 0.141 29.581 29.700 -0.434 0.000 0.756 89 E HN 0.759 nan 8.360 nan 0.000 0.459 90 H N -3.244 115.861 119.070 0.059 0.000 2.935 90 H HA 0.605 5.163 4.556 0.004 0.000 0.297 90 H C -1.300 173.960 175.328 -0.113 0.000 1.423 90 H CA -0.781 55.260 56.048 -0.012 0.000 1.161 90 H CB 0.768 30.518 29.762 -0.020 0.000 1.841 90 H HN -0.036 nan 8.280 nan 0.000 0.506 91 A N 1.207 123.959 122.820 -0.113 0.000 2.301 91 A HA 0.439 4.763 4.320 0.005 0.000 0.312 91 A C -0.267 177.281 177.584 -0.059 0.000 1.182 91 A CA -0.694 51.102 52.037 -0.403 0.000 0.826 91 A CB 0.663 19.104 19.000 -0.930 0.000 1.134 91 A HN 0.578 nan 8.150 nan 0.000 0.501 92 E N 1.713 121.947 120.200 0.057 0.000 2.199 92 E HA 0.478 4.832 4.350 0.005 0.000 0.265 92 E C -1.440 175.212 176.600 0.086 0.000 0.882 92 E CA -0.691 55.744 56.400 0.059 0.000 0.759 92 E CB 2.190 31.931 29.700 0.069 0.000 1.148 92 E HN 0.299 nan 8.360 nan 0.000 0.412 93 V N 3.167 123.136 119.914 0.093 0.000 2.409 93 V HA 0.303 4.426 4.120 0.005 0.000 0.291 93 V C -0.318 175.936 176.094 0.267 0.000 1.020 93 V CA -0.771 61.633 62.300 0.174 0.000 0.848 93 V CB 1.737 33.653 31.823 0.156 0.000 0.990 93 V HN 0.429 nan 8.190 nan 0.000 0.430 94 V N 6.670 126.750 119.914 0.276 0.000 2.487 94 V HA 0.736 4.859 4.120 0.005 0.000 0.298 94 V C -0.674 175.638 176.094 0.363 0.000 1.028 94 V CA -0.547 61.890 62.300 0.228 0.000 0.860 94 V CB 1.398 33.304 31.823 0.139 0.000 0.991 94 V HN 0.826 nan 8.190 nan 0.000 0.427 95 F N 0.861 120.898 119.950 0.145 0.000 2.678 95 F HA 0.697 5.234 4.527 0.015 0.000 0.308 95 F C -0.331 175.547 175.800 0.129 0.000 1.118 95 F CA -0.948 57.123 58.000 0.118 0.000 0.959 95 F CB 1.046 40.100 39.000 0.089 0.000 1.305 95 F HN 0.248 nan 8.300 nan 0.000 0.443 96 T N 2.206 116.865 114.554 0.175 0.000 2.884 96 T HA 0.656 5.009 4.350 0.005 0.000 0.298 96 T C -0.077 174.717 174.700 0.157 0.000 0.998 96 T CA 0.240 62.390 62.100 0.084 0.000 1.124 96 T CB 0.879 69.795 68.868 0.081 0.000 0.931 96 T HN 0.936 nan 8.240 nan 0.000 0.531 97 A N 3.172 125.997 122.820 0.009 0.000 2.374 97 A HA 0.692 5.015 4.320 0.005 0.000 0.317 97 A C 0.482 178.004 177.584 -0.104 0.000 1.094 97 A CA -1.080 50.877 52.037 -0.133 0.000 0.765 97 A CB 0.360 18.950 19.000 -0.682 0.000 1.268 97 A HN 0.928 nan 8.150 nan 0.000 0.438 98 N N 0.479 119.213 118.700 0.057 0.000 2.741 98 N HA -0.212 4.531 4.740 0.005 0.000 0.250 98 N C 0.358 175.876 175.510 0.012 0.000 1.115 98 N CA 1.076 54.132 53.050 0.010 0.000 0.724 98 N CB -0.619 37.776 38.487 -0.155 0.000 1.090 98 N HN 0.842 nan 8.380 nan 0.000 0.558 99 D N -1.113 119.314 120.400 0.045 0.000 2.348 99 D HA 0.017 4.661 4.640 0.005 0.000 0.211 99 D C 0.299 176.617 176.300 0.030 0.000 0.998 99 D CA 0.523 54.539 54.000 0.026 0.000 0.873 99 D CB 0.003 40.818 40.800 0.025 0.000 0.925 99 D HN 0.245 nan 8.370 nan 0.000 0.524 100 S N -0.028 115.697 115.700 0.043 0.000 2.562 100 S HA 0.570 5.043 4.470 0.005 0.000 0.246 100 S C 0.538 175.154 174.600 0.027 0.000 1.056 100 S CA -0.103 58.116 58.200 0.031 0.000 1.042 100 S CB 0.609 63.828 63.200 0.032 0.000 0.822 100 S HN 0.753 nan 8.310 nan 0.000 0.465 101 G N 2.831 111.647 108.800 0.027 0.000 2.555 101 G HA2 -0.055 3.908 3.960 0.005 0.000 0.686 101 G HA3 -0.055 3.908 3.960 0.005 0.000 0.686 101 G C -3.472 171.451 174.900 0.038 0.000 1.275 101 G CA -1.345 43.770 45.100 0.026 0.000 0.871 101 G HN 0.075 nan 8.290 nan 0.000 0.603 102 P HA 0.342 nan 4.420 nan 0.000 0.268 102 P C -0.303 177.040 177.300 0.071 0.000 1.204 102 P CA 0.201 63.344 63.100 0.072 0.000 0.768 102 P CB 0.742 32.490 31.700 0.079 0.000 0.842 103 R N 1.918 122.489 120.500 0.118 0.000 2.888 103 R HA 0.501 4.845 4.340 0.005 0.000 0.264 103 R C 0.109 176.408 176.300 -0.001 0.000 1.045 103 R CA -1.092 54.980 56.100 -0.046 0.000 0.962 103 R CB 2.065 32.188 30.300 -0.294 0.000 1.210 103 R HN 0.527 nan 8.270 nan 0.000 0.479 104 R N 1.202 121.615 120.500 -0.144 0.000 2.346 104 R HA 0.364 4.708 4.340 0.005 0.000 0.311 104 R C -1.267 174.891 176.300 -0.235 0.000 0.983 104 R CA -0.246 55.831 56.100 -0.039 0.000 0.880 104 R CB 0.716 31.001 30.300 -0.025 0.000 1.100 104 R HN 0.547 nan 8.270 nan 0.000 0.453 105 Y N 1.570 121.902 120.300 0.053 0.000 2.361 105 Y HA 0.300 4.851 4.550 0.002 0.000 0.337 105 Y C -0.287 175.575 175.900 -0.064 0.000 0.965 105 Y CA -0.644 57.450 58.100 -0.011 0.000 1.091 105 Y CB 2.820 41.291 38.460 0.019 0.000 1.182 105 Y HN 0.498 nan 8.280 nan 0.000 0.450 106 T N 5.354 119.923 114.554 0.024 0.000 2.786 106 T HA 0.456 4.809 4.350 0.005 0.000 0.283 106 T C -0.535 174.136 174.700 -0.049 0.000 0.992 106 T CA -0.525 61.563 62.100 -0.020 0.000 0.954 106 T CB 0.338 69.188 68.868 -0.030 0.000 0.934 106 T HN 0.255 nan 8.240 nan 0.000 0.440 107 I N 3.600 124.127 120.570 -0.072 0.000 2.306 107 I HA 0.483 4.657 4.170 0.005 0.000 0.288 107 I C 0.612 176.687 176.117 -0.069 0.000 1.036 107 I CA -0.984 60.262 61.300 -0.090 0.000 1.221 107 I CB 0.169 38.112 38.000 -0.095 0.000 1.385 107 I HN 0.627 nan 8.210 nan 0.000 0.472 108 A N 5.653 128.442 122.820 -0.051 0.000 2.306 108 A HA 0.903 5.226 4.320 0.005 0.000 0.314 108 A C -0.109 177.461 177.584 -0.023 0.000 1.164 108 A CA -0.411 51.602 52.037 -0.041 0.000 0.822 108 A CB 1.114 20.098 19.000 -0.027 0.000 1.130 108 A HN 0.809 nan 8.150 nan 0.000 0.496 109 A N 1.214 124.015 122.820 -0.031 0.000 2.414 109 A HA 0.699 5.022 4.320 0.005 0.000 0.306 109 A C -1.376 176.213 177.584 0.008 0.000 1.054 109 A CA -0.432 51.603 52.037 -0.003 0.000 0.724 109 A CB 1.351 20.315 19.000 -0.060 0.000 1.267 109 A HN 1.669 nan 8.150 nan 0.000 0.418 110 L N 2.601 123.869 121.223 0.075 0.000 2.372 110 L HA 0.717 5.061 4.340 0.005 0.000 0.274 110 L C -1.492 175.484 176.870 0.176 0.000 0.988 110 L CA -0.221 54.673 54.840 0.091 0.000 0.833 110 L CB 1.101 43.213 42.059 0.087 0.000 1.236 110 L HN 0.614 nan 8.230 nan 0.000 0.410 111 L N 4.130 125.478 121.223 0.207 0.000 2.329 111 L HA 0.761 5.105 4.340 0.005 0.000 0.279 111 L C -0.037 177.187 176.870 0.590 0.000 1.014 111 L CA -0.388 54.696 54.840 0.406 0.000 0.814 111 L CB 1.851 44.130 42.059 0.367 0.000 1.257 111 L HN 0.623 nan 8.230 nan 0.000 0.424 112 S N 1.488 117.493 115.700 0.508 0.000 2.632 112 S HA 0.459 4.932 4.470 0.005 0.000 0.289 112 S C -2.108 172.427 174.600 -0.108 0.000 1.115 112 S CA -1.012 57.328 58.200 0.233 0.000 0.889 112 S CB 2.362 65.638 63.200 0.126 0.000 1.116 112 S HN 0.342 nan 8.310 nan 0.000 0.486 113 P HA -0.080 nan 4.420 nan 0.000 0.215 113 P C 0.085 177.345 177.300 -0.066 0.000 1.157 113 P CA 1.460 64.123 63.100 -0.728 0.000 0.874 113 P CB 0.055 31.476 31.700 -0.466 0.000 0.790 114 Y N -1.808 118.436 120.300 -0.093 0.000 2.681 114 Y HA 0.500 5.052 4.550 0.004 0.000 0.267 114 Y C 0.492 176.472 175.900 0.133 0.000 1.166 114 Y CA -0.185 57.917 58.100 0.005 0.000 1.209 114 Y CB 0.348 38.730 38.460 -0.130 0.000 1.161 114 Y HN -0.185 nan 8.280 nan 0.000 0.534 115 S N 0.186 116.087 115.700 0.336 0.000 2.542 115 S HA 0.620 5.093 4.470 0.005 0.000 0.276 115 S C -1.678 173.067 174.600 0.241 0.000 1.148 115 S CA -0.535 57.800 58.200 0.226 0.000 0.886 115 S CB 0.574 63.837 63.200 0.104 0.000 1.109 115 S HN 0.212 nan 8.310 nan 0.000 0.458 116 Y N 0.434 120.757 120.300 0.039 0.000 2.625 116 Y HA 0.863 5.414 4.550 0.002 0.000 0.338 116 Y C -0.530 175.375 175.900 0.008 0.000 1.123 116 Y CA -0.817 57.302 58.100 0.032 0.000 1.046 116 Y CB 1.030 39.491 38.460 0.002 0.000 1.299 116 Y HN 0.652 nan 8.280 nan 0.000 0.464 117 S N 0.596 116.419 115.700 0.205 0.000 2.599 117 S HA 0.814 5.288 4.470 0.005 0.000 0.294 117 S C -1.197 173.525 174.600 0.202 0.000 1.094 117 S CA -0.354 57.919 58.200 0.122 0.000 0.931 117 S CB 2.030 65.261 63.200 0.051 0.000 1.093 117 S HN 1.139 nan 8.310 nan 0.000 0.488 118 T N 1.272 115.915 114.554 0.148 0.000 2.916 118 T HA 0.693 5.047 4.350 0.005 0.000 0.298 118 T C -1.395 173.337 174.700 0.053 0.000 1.031 118 T CA -0.214 61.951 62.100 0.109 0.000 0.993 118 T CB 1.664 70.616 68.868 0.140 0.000 1.045 118 T HN 0.789 nan 8.240 nan 0.000 0.454 119 T N 2.911 117.477 114.554 0.020 0.000 2.916 119 T HA 0.757 5.110 4.350 0.005 0.000 0.298 119 T C -0.846 173.838 174.700 -0.027 0.000 1.031 119 T CA -0.568 61.533 62.100 0.002 0.000 0.993 119 T CB 1.545 70.414 68.868 0.002 0.000 1.045 119 T HN 0.881 nan 8.240 nan 0.000 0.454 120 A N 2.348 125.145 122.820 -0.038 0.000 2.304 120 A HA 0.784 5.107 4.320 0.005 0.000 0.323 120 A C -0.597 176.959 177.584 -0.047 0.000 1.195 120 A CA -0.587 51.411 52.037 -0.064 0.000 0.826 120 A CB 0.744 19.689 19.000 -0.091 0.000 1.184 120 A HN 0.667 nan 8.150 nan 0.000 0.496 121 V N 3.345 123.227 119.914 -0.054 0.000 2.378 121 V HA 0.454 4.577 4.120 0.005 0.000 0.288 121 V C -0.509 175.524 176.094 -0.102 0.000 1.016 121 V CA -0.436 61.828 62.300 -0.060 0.000 0.840 121 V CB 1.302 33.098 31.823 -0.045 0.000 0.994 121 V HN 0.631 nan 8.190 nan 0.000 0.431 122 V N 4.415 124.248 119.914 -0.135 0.000 2.444 122 V HA 0.743 4.866 4.120 0.005 0.000 0.294 122 V C 0.178 176.150 176.094 -0.204 0.000 1.022 122 V CA -0.317 61.822 62.300 -0.269 0.000 0.850 122 V CB 2.026 33.666 31.823 -0.305 0.000 0.992 122 V HN 1.005 nan 8.190 nan 0.000 0.426 123 T N 0.499 114.925 114.554 -0.214 0.000 2.906 123 T HA 0.518 4.871 4.350 0.005 0.000 0.295 123 T C -0.712 173.913 174.700 -0.125 0.000 1.075 123 T CA -0.827 61.195 62.100 -0.130 0.000 1.005 123 T CB 2.133 70.952 68.868 -0.082 0.000 1.136 123 T HN 0.425 nan 8.240 nan 0.000 0.498 124 N N 2.999 121.654 118.700 -0.076 0.000 2.485 124 N HA 0.406 5.149 4.740 0.005 0.000 0.243 124 N C -1.841 173.650 175.510 -0.031 0.000 0.987 124 N CA -1.465 51.553 53.050 -0.053 0.000 0.940 124 N CB 0.461 38.925 38.487 -0.038 0.000 1.122 124 N HN 0.640 nan 8.380 nan 0.000 0.509 125 P HA 0.000 nan 4.420 nan 0.000 0.216 125 P CA 0.000 63.097 63.100 -0.004 0.000 0.800 125 P CB 0.000 31.710 31.700 0.016 0.000 0.726