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 1e5a_1_B 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 0.000 174.993 174.990 0.005 0.000 1.270 10 C CA 0.000 59.019 59.018 0.001 0.000 1.963 10 C CB 0.000 27.745 27.740 0.008 0.000 2.134 11 P HA 0.155 nan 4.420 nan 0.000 0.226 11 P C -0.029 177.223 177.300 -0.079 0.000 1.153 11 P CA 1.467 64.579 63.100 0.019 0.000 0.777 11 P CB 0.391 32.147 31.700 0.093 0.000 0.794 12 L N -0.159 120.936 121.223 -0.213 0.000 2.439 12 L HA 0.509 4.850 4.340 0.002 0.000 0.270 12 L C -1.056 175.743 176.870 -0.118 0.000 0.972 12 L CA -0.820 53.877 54.840 -0.238 0.000 0.836 12 L CB 1.680 43.406 42.059 -0.555 0.000 1.255 12 L HN -0.244 nan 8.230 nan 0.000 0.404 13 M N 4.699 124.259 119.600 -0.066 0.000 2.518 13 M HA 0.697 5.178 4.480 0.002 0.000 0.300 13 M C -1.304 174.933 176.300 -0.105 0.000 1.175 13 M CA -0.877 54.380 55.300 -0.072 0.000 0.890 13 M CB 2.557 35.163 32.600 0.010 0.000 1.710 13 M HN 0.228 nan 8.290 nan 0.000 0.453 14 V N 1.864 121.682 119.914 -0.159 0.000 2.656 14 V HA 0.579 4.700 4.120 0.002 0.000 0.307 14 V C -0.804 175.185 176.094 -0.175 0.000 1.051 14 V CA -0.748 61.465 62.300 -0.144 0.000 0.893 14 V CB 2.223 33.967 31.823 -0.131 0.000 0.999 14 V HN 0.774 nan 8.190 nan 0.000 0.426 15 K N 3.280 123.599 120.400 -0.134 0.000 2.443 15 K HA 0.812 5.133 4.320 0.002 0.000 0.252 15 K C -1.866 174.663 176.600 -0.119 0.000 0.933 15 K CA -0.471 55.739 56.287 -0.129 0.000 0.792 15 K CB 2.204 34.649 32.500 -0.091 0.000 1.185 15 K HN 0.479 nan 8.250 nan 0.000 0.425 16 V N 5.515 125.343 119.914 -0.143 0.000 2.588 16 V HA 0.487 4.608 4.120 0.002 0.000 0.304 16 V C -0.534 175.465 176.094 -0.159 0.000 1.042 16 V CA -0.894 61.306 62.300 -0.167 0.000 0.877 16 V CB 1.488 33.162 31.823 -0.248 0.000 0.996 16 V HN 0.697 nan 8.190 nan 0.000 0.425 17 L N 2.940 124.094 121.223 -0.115 0.000 2.333 17 L HA 0.652 4.993 4.340 0.002 0.000 0.269 17 L C -0.655 176.182 176.870 -0.054 0.000 1.010 17 L CA -0.606 54.191 54.840 -0.071 0.000 0.818 17 L CB 2.183 44.233 42.059 -0.015 0.000 1.306 17 L HN 0.561 nan 8.230 nan 0.000 0.430 18 D N 1.145 121.543 120.400 -0.002 0.000 2.392 18 D HA 0.340 4.981 4.640 0.002 0.000 0.228 18 D C 0.389 176.802 176.300 0.189 0.000 1.074 18 D CA -0.322 53.746 54.000 0.113 0.000 0.838 18 D CB 2.171 43.051 40.800 0.135 0.000 1.067 18 D HN 0.609 nan 8.370 nan 0.000 0.511 19 A N 3.326 126.298 122.820 0.254 0.000 2.206 19 A HA 0.036 4.357 4.320 0.002 0.000 0.211 19 A C 1.840 179.541 177.584 0.196 0.000 1.158 19 A CA 0.396 52.549 52.037 0.194 0.000 0.761 19 A CB 0.178 19.281 19.000 0.173 0.000 0.801 19 A HN 0.481 nan 8.150 nan 0.000 0.473 20 V N -0.379 119.707 119.914 0.287 0.000 2.426 20 V HA -0.083 4.038 4.120 0.002 0.000 0.242 20 V C 2.315 178.517 176.094 0.180 0.000 1.036 20 V CA 1.692 64.130 62.300 0.230 0.000 1.044 20 V CB -0.500 31.516 31.823 0.322 0.000 0.688 20 V HN 0.539 nan 8.190 nan 0.000 0.462 21 R N 0.135 120.755 120.500 0.199 0.000 2.290 21 R HA 0.307 4.648 4.340 0.002 0.000 0.197 21 R C 1.278 177.639 176.300 0.102 0.000 0.913 21 R CA 0.623 56.804 56.100 0.136 0.000 1.040 21 R CB 0.350 30.733 30.300 0.137 0.000 0.992 21 R HN 0.505 nan 8.270 nan 0.000 0.500 22 G N 2.302 111.166 108.800 0.106 0.000 2.351 22 G HA2 -0.276 3.685 3.960 0.002 0.000 0.297 22 G HA3 -0.276 3.685 3.960 0.002 0.000 0.297 22 G C -0.177 174.759 174.900 0.059 0.000 1.054 22 G CA 0.531 45.676 45.100 0.075 0.000 1.123 22 G HN 0.452 nan 8.290 nan 0.000 0.512 23 S N -1.387 114.349 115.700 0.060 0.000 2.615 23 S HA 0.878 5.349 4.470 0.002 0.000 0.269 23 S C -3.214 171.399 174.600 0.021 0.000 1.161 23 S CA -1.273 56.952 58.200 0.040 0.000 0.817 23 S CB 2.813 66.042 63.200 0.049 0.000 1.131 23 S HN 0.204 nan 8.310 nan 0.000 0.467 24 P HA 0.401 nan 4.420 nan 0.000 0.272 24 P C -0.921 176.349 177.300 -0.051 0.000 1.223 24 P CA -0.141 62.938 63.100 -0.034 0.000 0.784 24 P CB 0.258 31.939 31.700 -0.031 0.000 0.923 25 A N 4.021 126.748 122.820 -0.154 0.000 2.316 25 A HA 0.417 4.738 4.320 0.002 0.000 0.311 25 A C 0.277 177.746 177.584 -0.192 0.000 1.339 25 A CA -0.519 51.332 52.037 -0.309 0.000 0.960 25 A CB -0.835 17.712 19.000 -0.755 0.000 1.152 25 A HN 0.441 nan 8.150 nan 0.000 0.547 26 I N 1.682 122.250 120.570 -0.003 0.000 2.499 26 I HA 0.166 4.337 4.170 0.002 0.000 0.296 26 I C 0.437 176.579 176.117 0.041 0.000 0.992 26 I CA -0.402 60.902 61.300 0.007 0.000 1.297 26 I CB 0.872 38.887 38.000 0.025 0.000 1.410 26 I HN 0.906 nan 8.210 nan 0.000 0.507 27 N N 1.773 120.468 118.700 -0.008 0.000 2.740 27 N HA -0.139 4.602 4.740 0.002 0.000 0.248 27 N C -0.906 174.607 175.510 0.006 0.000 1.062 27 N CA -0.232 52.817 53.050 -0.003 0.000 0.704 27 N CB -1.008 37.488 38.487 0.014 0.000 0.968 27 N HN 0.199 nan 8.380 nan 0.000 0.547 28 V N 0.684 120.568 119.914 -0.051 0.000 2.432 28 V HA 0.566 4.687 4.120 0.002 0.000 0.275 28 V C 0.866 176.916 176.094 -0.073 0.000 1.043 28 V CA -0.559 61.697 62.300 -0.074 0.000 0.925 28 V CB 1.447 33.135 31.823 -0.225 0.000 0.985 28 V HN 0.349 nan 8.190 nan 0.000 0.466 29 A N 5.443 128.245 122.820 -0.030 0.000 2.450 29 A HA 0.611 4.932 4.320 0.002 0.000 0.255 29 A C -0.364 177.196 177.584 -0.039 0.000 1.096 29 A CA -0.141 51.876 52.037 -0.033 0.000 0.778 29 A CB 0.315 19.349 19.000 0.057 0.000 1.031 29 A HN 0.727 nan 8.150 nan 0.000 0.494 30 V N 4.771 124.601 119.914 -0.140 0.000 2.577 30 V HA 0.404 4.525 4.120 0.002 0.000 0.303 30 V C -0.570 175.364 176.094 -0.267 0.000 1.042 30 V CA -0.589 61.638 62.300 -0.121 0.000 0.872 30 V CB 1.662 33.406 31.823 -0.131 0.000 0.998 30 V HN 0.968 nan 8.190 nan 0.000 0.423 31 H N 2.676 121.676 119.070 -0.116 0.000 2.600 31 H HA 0.660 5.217 4.556 0.001 0.000 0.357 31 H C -1.194 173.951 175.328 -0.305 0.000 1.106 31 H CA -0.514 55.384 56.048 -0.251 0.000 1.193 31 H CB 2.675 32.270 29.762 -0.278 0.000 1.594 31 H HN 0.415 nan 8.280 nan 0.000 0.526 32 V N 4.328 124.084 119.914 -0.264 0.000 2.513 32 V HA 0.368 4.489 4.120 0.002 0.000 0.299 32 V C -0.591 175.348 176.094 -0.258 0.000 1.035 32 V CA -0.592 61.660 62.300 -0.081 0.000 0.889 32 V CB 1.185 33.120 31.823 0.187 0.000 0.988 32 V HN 0.483 nan 8.190 nan 0.000 0.440 33 F N 2.526 122.600 119.950 0.206 0.000 2.577 33 F HA 0.708 5.235 4.527 0.001 0.000 0.318 33 F C 0.124 176.042 175.800 0.197 0.000 1.065 33 F CA -0.794 57.352 58.000 0.243 0.000 0.929 33 F CB 2.021 41.141 39.000 0.200 0.000 1.237 33 F HN 0.305 nan 8.300 nan 0.000 0.468 34 R N 1.959 122.640 120.500 0.302 0.000 2.494 34 R HA 0.368 4.709 4.340 0.002 0.000 0.305 34 R C -0.838 175.433 176.300 -0.049 0.000 0.959 34 R CA -0.866 55.130 56.100 -0.174 0.000 0.864 34 R CB 1.403 31.440 30.300 -0.438 0.000 1.159 34 R HN 0.692 nan 8.270 nan 0.000 0.446 35 K N 2.741 122.955 120.400 -0.309 0.000 2.379 35 K HA 0.203 4.524 4.320 0.002 0.000 0.284 35 K C -0.622 175.726 176.600 -0.420 0.000 1.044 35 K CA -0.031 55.846 56.287 -0.683 0.000 0.974 35 K CB 0.933 32.837 32.500 -0.993 0.000 0.962 35 K HN 0.666 nan 8.250 nan 0.000 0.474 36 A N 3.303 125.912 122.820 -0.351 0.000 2.257 36 A HA 0.457 4.778 4.320 0.002 0.000 0.289 36 A C 1.142 178.592 177.584 -0.222 0.000 1.095 36 A CA 0.254 52.159 52.037 -0.220 0.000 0.836 36 A CB 0.741 19.655 19.000 -0.144 0.000 1.111 36 A HN 0.926 nan 8.150 nan 0.000 0.497 37 A N 0.454 123.181 122.820 -0.154 0.000 1.958 37 A HA -0.186 4.135 4.320 0.002 0.000 0.221 37 A C 1.262 178.765 177.584 -0.135 0.000 1.178 37 A CA 2.029 53.986 52.037 -0.132 0.000 0.642 37 A CB -0.672 18.273 19.000 -0.092 0.000 0.816 37 A HN 0.846 nan 8.150 nan 0.000 0.453 38 D N -1.564 118.755 120.400 -0.134 0.000 2.325 38 D HA 0.071 4.712 4.640 0.002 0.000 0.234 38 D C -0.587 175.611 176.300 -0.169 0.000 1.122 38 D CA 0.578 54.504 54.000 -0.124 0.000 0.850 38 D CB -0.270 40.475 40.800 -0.092 0.000 0.921 38 D HN 0.339 nan 8.370 nan 0.000 0.513 39 D N 0.658 120.913 120.400 -0.242 0.000 3.059 39 D HA -0.149 4.492 4.640 0.002 0.000 0.220 39 D C 0.094 176.118 176.300 -0.459 0.000 1.169 39 D CA 1.466 55.254 54.000 -0.352 0.000 0.902 39 D CB -1.915 38.734 40.800 -0.252 0.000 1.116 39 D HN 0.548 nan 8.370 nan 0.000 0.417 40 T N -3.364 110.969 114.554 -0.368 0.000 2.934 40 T HA 0.515 4.866 4.350 0.002 0.000 0.283 40 T C 0.125 174.587 174.700 -0.396 0.000 1.005 40 T CA -0.779 61.135 62.100 -0.310 0.000 1.041 40 T CB 1.141 69.931 68.868 -0.130 0.000 1.042 40 T HN 0.142 nan 8.240 nan 0.000 0.505 41 W N 1.636 122.872 121.300 -0.107 0.000 2.357 41 W HA 0.386 5.047 4.660 0.002 0.000 0.317 41 W C 0.261 176.805 176.519 0.041 0.000 1.101 41 W CA -0.768 56.521 57.345 -0.094 0.000 1.380 41 W CB 0.553 29.837 29.460 -0.294 0.000 1.266 41 W HN 0.490 nan 8.180 nan 0.000 0.419 42 E N 5.460 125.844 120.200 0.307 0.000 2.229 42 E HA 0.171 4.522 4.350 0.002 0.000 0.283 42 E C -2.038 174.856 176.600 0.491 0.000 1.030 42 E CA -2.303 54.283 56.400 0.311 0.000 0.836 42 E CB 0.515 30.314 29.700 0.165 0.000 1.068 42 E HN 0.106 nan 8.360 nan 0.000 0.401 43 P HA -0.069 nan 4.420 nan 0.000 0.262 43 P C -0.089 177.340 177.300 0.214 0.000 1.182 43 P CA 0.332 63.588 63.100 0.260 0.000 0.761 43 P CB 0.457 32.271 31.700 0.189 0.000 0.795 44 F N 3.311 123.234 119.950 -0.045 0.000 2.537 44 F HA 0.527 5.055 4.527 0.002 0.000 0.275 44 F C 0.281 176.074 175.800 -0.012 0.000 0.947 44 F CA 0.659 58.680 58.000 0.035 0.000 1.238 44 F CB 0.470 39.561 39.000 0.151 0.000 1.071 44 F HN 0.474 nan 8.300 nan 0.000 0.749 45 A N -0.430 122.367 122.820 -0.038 0.000 2.599 45 A HA 0.723 5.044 4.320 0.002 0.000 0.290 45 A C -1.029 176.457 177.584 -0.163 0.000 1.101 45 A CA 0.098 52.039 52.037 -0.160 0.000 0.674 45 A CB 0.746 19.654 19.000 -0.152 0.000 1.277 45 A HN 0.650 nan 8.150 nan 0.000 0.419 46 S N -1.320 114.259 115.700 -0.203 0.000 2.643 46 S HA 0.928 5.399 4.470 0.002 0.000 0.266 46 S C -0.228 174.214 174.600 -0.262 0.000 1.130 46 S CA 0.306 58.320 58.200 -0.310 0.000 0.817 46 S CB 0.737 63.613 63.200 -0.540 0.000 1.107 46 S HN 2.800 nan 8.310 nan 0.000 0.471 47 G N 0.256 108.876 108.800 -0.300 0.000 2.325 47 G HA2 0.532 4.493 3.960 0.002 0.000 0.295 47 G HA3 0.532 4.493 3.960 0.002 0.000 0.295 47 G C -2.393 172.394 174.900 -0.188 0.000 1.274 47 G CA -0.863 44.114 45.100 -0.204 0.000 0.857 47 G HN 0.739 nan 8.290 nan 0.000 0.499 48 K N 0.316 120.636 120.400 -0.132 0.000 2.426 48 K HA 0.612 4.933 4.320 0.002 0.000 0.251 48 K C -0.041 176.496 176.600 -0.105 0.000 0.941 48 K CA -0.615 55.607 56.287 -0.108 0.000 0.808 48 K CB 2.176 34.631 32.500 -0.075 0.000 1.265 48 K HN 0.848 nan 8.250 nan 0.000 0.432 49 T N -0.752 113.735 114.554 -0.112 0.000 2.932 49 T HA 0.076 4.427 4.350 0.002 0.000 0.312 49 T C 0.778 175.428 174.700 -0.083 0.000 1.071 49 T CA -0.630 61.398 62.100 -0.120 0.000 1.128 49 T CB 0.792 69.574 68.868 -0.144 0.000 0.984 49 T HN 0.574 nan 8.240 nan 0.000 0.549 50 S N 1.357 117.010 115.700 -0.078 0.000 2.652 50 S HA 0.235 4.706 4.470 0.002 0.000 0.267 50 S C 1.091 175.672 174.600 -0.032 0.000 1.201 50 S CA -0.621 57.555 58.200 -0.041 0.000 0.996 50 S CB 0.363 63.553 63.200 -0.018 0.000 1.054 50 S HN 0.800 nan 8.310 nan 0.000 0.561 51 E N 0.237 120.428 120.200 -0.014 0.000 2.333 51 E HA -0.076 4.275 4.350 0.002 0.000 0.198 51 E C 1.611 178.206 176.600 -0.009 0.000 1.007 51 E CA 1.198 57.593 56.400 -0.007 0.000 0.845 51 E CB -0.127 29.573 29.700 -0.001 0.000 0.766 51 E HN 0.725 nan 8.360 nan 0.000 0.507 52 S N -1.908 113.785 115.700 -0.011 0.000 2.557 52 S HA 0.255 4.726 4.470 0.002 0.000 0.223 52 S C 1.432 176.010 174.600 -0.037 0.000 0.969 52 S CA 0.104 58.298 58.200 -0.011 0.000 0.927 52 S CB 0.719 63.926 63.200 0.011 0.000 0.806 52 S HN 0.290 nan 8.310 nan 0.000 0.489 53 G N 0.711 109.474 108.800 -0.062 0.000 2.153 53 G HA2 -0.243 3.718 3.960 0.002 0.000 0.252 53 G HA3 -0.243 3.718 3.960 0.002 0.000 0.252 53 G C -0.307 174.512 174.900 -0.135 0.000 0.994 53 G CA 0.294 45.333 45.100 -0.103 0.000 0.698 53 G HN 0.620 nan 8.290 nan 0.000 0.521 54 E N -1.171 118.939 120.200 -0.149 0.000 2.221 54 E HA 0.732 5.083 4.350 0.002 0.000 0.268 54 E C -0.771 175.611 176.600 -0.364 0.000 0.933 54 E CA -1.077 55.155 56.400 -0.280 0.000 0.809 54 E CB 2.155 31.670 29.700 -0.308 0.000 1.190 54 E HN 0.222 nan 8.360 nan 0.000 0.406 55 L N 2.672 123.604 121.223 -0.485 0.000 2.457 55 L HA 0.364 4.705 4.340 0.002 0.000 0.266 55 L C -1.569 175.051 176.870 -0.417 0.000 0.979 55 L CA -0.093 54.531 54.840 -0.360 0.000 0.857 55 L CB 0.593 42.520 42.059 -0.220 0.000 1.213 55 L HN 0.612 nan 8.230 nan 0.000 0.418 56 H N 2.441 121.469 119.070 -0.069 0.000 2.810 56 H HA 0.739 5.296 4.556 0.002 0.000 0.316 56 H C 0.848 176.131 175.328 -0.074 0.000 1.426 56 H CA -0.400 55.607 56.048 -0.068 0.000 1.413 56 H CB 0.981 30.710 29.762 -0.055 0.000 1.874 56 H HN 0.714 nan 8.280 nan 0.000 0.737 57 G N 0.071 108.919 108.800 0.080 0.000 2.341 57 G HA2 -0.290 3.671 3.960 0.002 0.000 0.292 57 G HA3 -0.290 3.671 3.960 0.002 0.000 0.292 57 G C 0.601 175.473 174.900 -0.046 0.000 1.021 57 G CA 0.806 45.907 45.100 0.002 0.000 0.905 57 G HN 0.460 nan 8.290 nan 0.000 0.508 58 L N -1.422 119.761 121.223 -0.066 0.000 2.131 58 L HA 0.245 4.586 4.340 0.002 0.000 0.206 58 L C 1.696 178.498 176.870 -0.114 0.000 1.087 58 L CA 1.746 56.530 54.840 -0.094 0.000 0.767 58 L CB 0.122 42.127 42.059 -0.089 0.000 0.917 58 L HN 0.471 nan 8.230 nan 0.000 0.441 59 T N -2.170 112.327 114.554 -0.095 0.000 2.711 59 T HA 0.401 4.752 4.350 0.002 0.000 0.302 59 T C -0.939 173.748 174.700 -0.022 0.000 1.373 59 T CA -0.273 61.787 62.100 -0.066 0.000 1.000 59 T CB 1.592 70.502 68.868 0.071 0.000 1.483 59 T HN 0.129 nan 8.240 nan 0.000 0.499 60 T N -0.602 113.978 114.554 0.044 0.000 2.942 60 T HA 0.545 4.896 4.350 0.002 0.000 0.289 60 T C 0.939 175.726 174.700 0.145 0.000 1.044 60 T CA -0.663 61.476 62.100 0.064 0.000 1.023 60 T CB 1.590 70.487 68.868 0.049 0.000 1.123 60 T HN 0.663 nan 8.240 nan 0.000 0.512 61 E N 0.314 120.592 120.200 0.131 0.000 2.118 61 E HA -0.203 4.148 4.350 0.002 0.000 0.195 61 E C 1.839 178.549 176.600 0.183 0.000 0.992 61 E CA 1.302 57.809 56.400 0.179 0.000 0.804 61 E CB -0.012 29.763 29.700 0.126 0.000 0.741 61 E HN 0.856 nan 8.360 nan 0.000 0.458 62 E N 0.808 121.089 120.200 0.135 0.000 2.110 62 E HA -0.233 4.118 4.350 0.002 0.000 0.193 62 E C 2.046 178.738 176.600 0.152 0.000 0.988 62 E CA 1.038 57.508 56.400 0.117 0.000 0.804 62 E CB 0.129 29.877 29.700 0.080 0.000 0.745 62 E HN 0.228 nan 8.360 nan 0.000 0.458 63 E N -0.680 119.638 120.200 0.197 0.000 2.250 63 E HA -0.089 4.262 4.350 0.002 0.000 0.192 63 E C -0.020 176.863 176.600 0.472 0.000 0.986 63 E CA -0.167 56.394 56.400 0.269 0.000 0.849 63 E CB 0.107 29.921 29.700 0.190 0.000 0.797 63 E HN 0.093 nan 8.360 nan 0.000 0.482 64 F N 3.582 123.687 119.950 0.258 0.000 2.619 64 F HA 0.127 4.655 4.527 0.002 0.000 0.350 64 F C 0.057 175.928 175.800 0.118 0.000 1.259 64 F CA -0.948 57.167 58.000 0.192 0.000 1.204 64 F CB -0.205 38.833 39.000 0.064 0.000 1.556 64 F HN -0.203 nan 8.300 nan 0.000 0.650 65 V N 1.515 121.446 119.914 0.029 0.000 3.170 65 V HA 0.411 4.532 4.120 0.002 0.000 0.309 65 V C 0.376 176.359 176.094 -0.185 0.000 1.071 65 V CA -1.126 61.143 62.300 -0.052 0.000 1.063 65 V CB 0.817 32.655 31.823 0.024 0.000 1.123 65 V HN 0.481 nan 8.190 nan 0.000 0.464 66 E N 0.828 120.952 120.200 -0.127 0.000 2.413 66 E HA 0.501 4.852 4.350 0.002 0.000 0.263 66 E C 0.298 176.832 176.600 -0.111 0.000 1.015 66 E CA 0.931 57.258 56.400 -0.121 0.000 0.916 66 E CB 0.778 30.440 29.700 -0.062 0.000 0.947 66 E HN 1.213 nan 8.360 nan 0.000 0.440 67 G N 1.665 110.400 108.800 -0.109 0.000 2.320 67 G HA2 0.172 4.133 3.960 0.002 0.000 0.297 67 G HA3 0.172 4.133 3.960 0.002 0.000 0.297 67 G C -1.293 173.448 174.900 -0.265 0.000 1.344 67 G CA -1.079 43.880 45.100 -0.235 0.000 0.851 67 G HN 0.396 nan 8.290 nan 0.000 0.567 68 I N 0.986 121.344 120.570 -0.353 0.000 2.325 68 I HA 0.391 4.562 4.170 0.002 0.000 0.291 68 I C -0.729 175.193 176.117 -0.325 0.000 1.019 68 I CA -0.473 60.692 61.300 -0.226 0.000 1.302 68 I CB 0.793 38.739 38.000 -0.091 0.000 1.401 68 I HN 0.350 nan 8.210 nan 0.000 0.485 69 Y N 5.501 125.579 120.300 -0.370 0.000 2.446 69 Y HA 0.456 5.007 4.550 0.002 0.000 0.338 69 Y C 0.133 175.872 175.900 -0.270 0.000 1.055 69 Y CA -0.760 57.128 58.100 -0.352 0.000 1.101 69 Y CB 1.680 39.709 38.460 -0.718 0.000 1.221 69 Y HN 0.386 nan 8.280 nan 0.000 0.460 70 K N 2.414 122.805 120.400 -0.016 0.000 2.413 70 K HA 0.617 4.938 4.320 0.002 0.000 0.257 70 K C -1.946 174.698 176.600 0.073 0.000 0.946 70 K CA -0.565 55.606 56.287 -0.194 0.000 0.823 70 K CB 1.341 33.306 32.500 -0.891 0.000 1.109 70 K HN 0.547 nan 8.250 nan 0.000 0.427 71 V N 4.293 124.275 119.914 0.114 0.000 2.311 71 V HA 0.226 4.347 4.120 0.002 0.000 0.275 71 V C -0.288 175.825 176.094 0.031 0.000 1.022 71 V CA -0.654 61.715 62.300 0.114 0.000 0.830 71 V CB 1.083 32.998 31.823 0.153 0.000 1.012 71 V HN 0.767 nan 8.190 nan 0.000 0.452 72 E N 5.052 125.274 120.200 0.037 0.000 2.081 72 E HA 0.498 4.849 4.350 0.002 0.000 0.276 72 E C -0.947 175.642 176.600 -0.019 0.000 0.950 72 E CA -0.479 55.889 56.400 -0.054 0.000 0.776 72 E CB 1.018 30.669 29.700 -0.082 0.000 1.094 72 E HN 0.637 nan 8.360 nan 0.000 0.402 73 I N 3.514 124.049 120.570 -0.058 0.000 2.321 73 I HA 0.104 4.275 4.170 0.002 0.000 0.291 73 I C 0.080 176.195 176.117 -0.005 0.000 0.998 73 I CA -0.637 60.630 61.300 -0.055 0.000 1.227 73 I CB 1.193 39.116 38.000 -0.129 0.000 1.368 73 I HN 0.438 nan 8.210 nan 0.000 0.466 74 D N 5.095 125.514 120.400 0.033 0.000 2.551 74 D HA 0.005 4.646 4.640 0.002 0.000 0.223 74 D C 1.491 177.828 176.300 0.060 0.000 1.144 74 D CA -0.055 53.995 54.000 0.083 0.000 1.025 74 D CB 0.547 41.408 40.800 0.102 0.000 1.085 74 D HN 0.674 nan 8.370 nan 0.000 0.506 75 T N -0.243 114.348 114.554 0.061 0.000 2.867 75 T HA -0.150 4.201 4.350 0.002 0.000 0.268 75 T C 1.793 176.632 174.700 0.232 0.000 1.057 75 T CA 0.722 62.871 62.100 0.083 0.000 1.136 75 T CB 0.048 68.991 68.868 0.124 0.000 0.874 75 T HN 0.249 nan 8.240 nan 0.000 0.466 76 K N 1.082 121.615 120.400 0.222 0.000 2.026 76 K HA -0.080 4.241 4.320 0.002 0.000 0.208 76 K C 2.580 179.289 176.600 0.183 0.000 1.048 76 K CA 1.552 57.975 56.287 0.226 0.000 0.929 76 K CB -0.332 32.243 32.500 0.125 0.000 0.713 76 K HN 0.345 nan 8.250 nan 0.000 0.439 77 S N 0.057 115.833 115.700 0.126 0.000 2.399 77 S HA -0.164 4.307 4.470 0.002 0.000 0.231 77 S C 1.553 176.188 174.600 0.059 0.000 1.022 77 S CA 1.137 59.389 58.200 0.086 0.000 0.983 77 S CB -0.433 62.811 63.200 0.073 0.000 0.803 77 S HN 0.408 nan 8.310 nan 0.000 0.480 78 Y N 0.926 121.175 120.300 -0.083 0.000 2.114 78 Y HA -0.199 4.353 4.550 0.003 0.000 0.284 78 Y C 1.869 177.644 175.900 -0.209 0.000 1.143 78 Y CA 1.376 59.337 58.100 -0.230 0.000 1.135 78 Y CB -0.600 37.594 38.460 -0.444 0.000 0.980 78 Y HN 0.278 nan 8.280 nan 0.000 0.499 79 W N 0.816 122.128 121.300 0.021 0.000 2.381 79 W HA -0.109 4.551 4.660 0.000 0.000 0.301 79 W C 2.424 178.904 176.519 -0.064 0.000 1.205 79 W CA 1.143 58.463 57.345 -0.041 0.000 1.285 79 W CB -0.204 29.317 29.460 0.102 0.000 1.133 79 W HN -0.118 nan 8.180 nan 0.000 0.521 80 K N 0.223 120.734 120.400 0.186 0.000 2.063 80 K HA -0.169 4.152 4.320 0.002 0.000 0.208 80 K C 2.219 178.838 176.600 0.032 0.000 1.048 80 K CA 1.483 57.832 56.287 0.103 0.000 0.928 80 K CB -0.616 31.934 32.500 0.083 0.000 0.713 80 K HN 0.144 nan 8.250 nan 0.000 0.442 81 A N 1.381 124.182 122.820 -0.032 0.000 1.972 81 A HA -0.103 4.218 4.320 0.002 0.000 0.219 81 A C 1.966 179.500 177.584 -0.083 0.000 1.169 81 A CA 1.149 53.145 52.037 -0.069 0.000 0.635 81 A CB -0.468 18.464 19.000 -0.114 0.000 0.810 81 A HN 0.183 nan 8.150 nan 0.000 0.446 82 L N -1.059 120.095 121.223 -0.115 0.000 2.599 82 L HA 0.119 4.460 4.340 0.002 0.000 0.230 82 L C 1.604 178.492 176.870 0.031 0.000 1.141 82 L CA 0.503 55.304 54.840 -0.066 0.000 0.877 82 L CB -0.481 41.528 42.059 -0.083 0.000 1.009 82 L HN 0.598 nan 8.230 nan 0.000 0.447 83 G N 1.357 110.184 108.800 0.045 0.000 2.176 83 G HA2 -0.283 3.678 3.960 0.002 0.000 0.252 83 G HA3 -0.283 3.678 3.960 0.002 0.000 0.252 83 G C 0.036 174.987 174.900 0.085 0.000 1.024 83 G CA 0.016 45.150 45.100 0.057 0.000 0.755 83 G HN 0.345 nan 8.290 nan 0.000 0.507 84 I N 0.441 121.096 120.570 0.141 0.000 2.433 84 I HA 0.405 4.576 4.170 0.002 0.000 0.292 84 I C 0.589 176.788 176.117 0.138 0.000 1.001 84 I CA -0.785 60.598 61.300 0.138 0.000 1.119 84 I CB 2.076 40.197 38.000 0.201 0.000 1.289 84 I HN 0.100 nan 8.210 nan 0.000 0.438 85 S N 7.946 123.701 115.700 0.091 0.000 2.414 85 S HA 0.307 4.778 4.470 0.002 0.000 0.290 85 S C -2.037 172.622 174.600 0.099 0.000 1.160 85 S CA -1.152 57.113 58.200 0.107 0.000 1.069 85 S CB 0.021 63.292 63.200 0.119 0.000 1.012 85 S HN 0.357 nan 8.310 nan 0.000 0.510 86 P HA 0.247 nan 4.420 nan 0.000 0.278 86 P C 0.227 177.389 177.300 -0.230 0.000 1.266 86 P CA -0.610 62.448 63.100 -0.070 0.000 0.807 86 P CB 0.652 32.456 31.700 0.175 0.000 1.094 87 F N 0.326 119.889 119.950 -0.645 0.000 2.315 87 F HA 0.155 4.683 4.527 0.001 0.000 0.284 87 F C 0.912 176.437 175.800 -0.459 0.000 1.049 87 F CA 0.624 58.111 58.000 -0.855 0.000 1.323 87 F CB -0.683 37.475 39.000 -1.404 0.000 1.113 87 F HN 0.247 nan 8.300 nan 0.000 0.544 88 H N 1.003 120.014 119.070 -0.099 0.000 2.690 88 H HA 0.128 4.685 4.556 0.001 0.000 0.365 88 H C 1.174 176.402 175.328 -0.167 0.000 1.142 88 H CA 0.212 56.186 56.048 -0.123 0.000 1.417 88 H CB 0.537 30.401 29.762 0.170 0.000 1.446 88 H HN 0.124 nan 8.280 nan 0.000 0.599 89 E N 1.333 121.429 120.200 -0.173 0.000 2.158 89 E HA -0.049 4.302 4.350 0.002 0.000 0.191 89 E C 0.302 176.816 176.600 -0.143 0.000 0.982 89 E CA 1.037 57.293 56.400 -0.241 0.000 0.823 89 E CB 0.190 29.627 29.700 -0.438 0.000 0.766 89 E HN 0.809 nan 8.360 nan 0.000 0.468 90 H N -3.621 115.486 119.070 0.061 0.000 2.876 90 H HA 0.578 5.135 4.556 0.001 0.000 0.284 90 H C -1.461 173.798 175.328 -0.115 0.000 1.445 90 H CA -0.823 55.219 56.048 -0.010 0.000 1.141 90 H CB 0.760 30.512 29.762 -0.017 0.000 1.816 90 H HN -0.069 nan 8.280 nan 0.000 0.511 91 A N 1.198 123.990 122.820 -0.047 0.000 2.273 91 A HA 0.438 4.759 4.320 0.002 0.000 0.315 91 A C -0.567 176.949 177.584 -0.113 0.000 1.256 91 A CA -0.629 51.156 52.037 -0.421 0.000 0.851 91 A CB 0.805 19.222 19.000 -0.971 0.000 1.172 91 A HN 0.574 nan 8.150 nan 0.000 0.508 92 E N 1.514 121.737 120.200 0.038 0.000 2.145 92 E HA 0.482 4.833 4.350 0.002 0.000 0.270 92 E C -1.239 175.402 176.600 0.068 0.000 0.906 92 E CA -0.591 55.820 56.400 0.017 0.000 0.761 92 E CB 2.191 31.899 29.700 0.014 0.000 1.116 92 E HN 0.378 nan 8.360 nan 0.000 0.408 93 V N 4.275 124.229 119.914 0.066 0.000 2.350 93 V HA 0.247 4.368 4.120 0.002 0.000 0.285 93 V C -0.305 175.924 176.094 0.226 0.000 1.014 93 V CA -0.768 61.621 62.300 0.147 0.000 0.831 93 V CB 1.362 33.263 31.823 0.130 0.000 1.000 93 V HN 0.403 nan 8.190 nan 0.000 0.433 94 V N 6.813 126.856 119.914 0.214 0.000 2.435 94 V HA 0.727 4.848 4.120 0.002 0.000 0.290 94 V C -0.383 175.931 176.094 0.368 0.000 1.030 94 V CA -0.455 61.968 62.300 0.206 0.000 0.881 94 V CB 1.176 33.060 31.823 0.103 0.000 0.983 94 V HN 0.818 nan 8.190 nan 0.000 0.445 95 F N 1.167 121.201 119.950 0.141 0.000 2.686 95 F HA 0.744 5.272 4.527 0.001 0.000 0.311 95 F C -0.542 175.350 175.800 0.155 0.000 1.128 95 F CA -0.956 57.127 58.000 0.139 0.000 0.946 95 F CB 1.445 40.521 39.000 0.127 0.000 1.336 95 F HN 0.218 nan 8.300 nan 0.000 0.457 96 T N 2.245 116.922 114.554 0.204 0.000 2.749 96 T HA 0.698 5.049 4.350 0.002 0.000 0.287 96 T C -0.001 174.795 174.700 0.161 0.000 0.970 96 T CA -0.227 61.919 62.100 0.077 0.000 0.980 96 T CB 0.997 69.915 68.868 0.084 0.000 0.924 96 T HN 0.918 nan 8.240 nan 0.000 0.456 97 A N 4.081 126.892 122.820 -0.015 0.000 2.409 97 A HA 0.555 4.876 4.320 0.002 0.000 0.262 97 A C 0.368 177.973 177.584 0.035 0.000 1.113 97 A CA -0.424 51.557 52.037 -0.092 0.000 0.790 97 A CB 0.071 18.661 19.000 -0.683 0.000 1.046 97 A HN 0.685 nan 8.150 nan 0.000 0.496 98 N N 1.093 119.914 118.700 0.201 0.000 2.310 98 N HA 0.270 5.011 4.740 0.002 0.000 0.292 98 N C -0.505 175.092 175.510 0.145 0.000 1.049 98 N CA -0.529 52.604 53.050 0.139 0.000 0.849 98 N CB 1.946 40.519 38.487 0.142 0.000 1.532 98 N HN 0.468 nan 8.380 nan 0.000 0.479 99 D N 0.565 121.015 120.400 0.083 0.000 2.224 99 D HA -0.016 4.625 4.640 0.002 0.000 0.205 99 D C 1.308 177.646 176.300 0.062 0.000 0.965 99 D CA 1.120 55.165 54.000 0.075 0.000 0.852 99 D CB 0.261 41.090 40.800 0.048 0.000 0.947 99 D HN 0.506 nan 8.370 nan 0.000 0.494 100 S N -0.098 115.635 115.700 0.055 0.000 2.383 100 S HA -0.013 4.457 4.470 0.002 0.000 0.229 100 S C 1.398 176.019 174.600 0.036 0.000 1.030 100 S CA 1.008 59.233 58.200 0.041 0.000 1.002 100 S CB -0.437 62.786 63.200 0.038 0.000 0.829 100 S HN 0.341 nan 8.310 nan 0.000 0.467 101 G N 1.594 110.422 108.800 0.048 0.000 2.537 101 G HA2 0.507 4.468 3.960 0.002 0.000 0.297 101 G HA3 0.507 4.468 3.960 0.002 0.000 0.297 101 G C -2.870 172.025 174.900 -0.009 0.000 1.310 101 G CA -1.625 43.486 45.100 0.018 0.000 1.027 101 G HN 0.086 nan 8.290 nan 0.000 0.505 102 P HA 0.082 nan 4.420 nan 0.000 0.269 102 P C 0.666 177.894 177.300 -0.120 0.000 1.211 102 P CA 0.070 63.108 63.100 -0.104 0.000 0.781 102 P CB 0.773 32.379 31.700 -0.157 0.000 0.877 103 R N 0.825 121.297 120.500 -0.047 0.000 2.055 103 R HA 0.033 4.374 4.340 0.002 0.000 0.226 103 R C 0.424 176.775 176.300 0.084 0.000 1.135 103 R CA 0.911 57.047 56.100 0.059 0.000 0.959 103 R CB -0.220 30.123 30.300 0.072 0.000 0.854 103 R HN 0.340 nan 8.270 nan 0.000 0.431 104 R N 0.576 121.064 120.500 -0.019 0.000 2.390 104 R HA 0.173 4.514 4.340 0.002 0.000 0.291 104 R C -1.242 174.988 176.300 -0.116 0.000 1.070 104 R CA 0.175 56.285 56.100 0.016 0.000 1.014 104 R CB 0.325 30.624 30.300 -0.001 0.000 1.007 104 R HN 0.073 nan 8.270 nan 0.000 0.466 105 Y N 0.380 120.669 120.300 -0.017 0.000 2.341 105 Y HA 0.382 4.933 4.550 0.001 0.000 0.338 105 Y C 0.044 175.882 175.900 -0.104 0.000 0.965 105 Y CA -0.538 57.523 58.100 -0.065 0.000 1.108 105 Y CB 2.255 40.675 38.460 -0.068 0.000 1.180 105 Y HN 0.416 nan 8.280 nan 0.000 0.458 106 T N 5.400 119.962 114.554 0.014 0.000 2.815 106 T HA 0.476 4.827 4.350 0.002 0.000 0.289 106 T C -0.576 174.090 174.700 -0.056 0.000 1.000 106 T CA -0.528 61.558 62.100 -0.024 0.000 0.958 106 T CB 0.369 69.221 68.868 -0.027 0.000 0.944 106 T HN 0.258 nan 8.240 nan 0.000 0.442 107 I N 3.443 123.966 120.570 -0.078 0.000 2.307 107 I HA 0.523 4.694 4.170 0.002 0.000 0.289 107 I C 0.484 176.559 176.117 -0.071 0.000 1.021 107 I CA -0.905 60.339 61.300 -0.093 0.000 1.224 107 I CB 0.442 38.376 38.000 -0.110 0.000 1.376 107 I HN 0.633 nan 8.210 nan 0.000 0.470 108 A N 5.797 128.586 122.820 -0.051 0.000 2.304 108 A HA 0.865 5.186 4.320 0.002 0.000 0.323 108 A C -0.146 177.425 177.584 -0.022 0.000 1.195 108 A CA -0.513 51.499 52.037 -0.042 0.000 0.826 108 A CB 1.111 20.093 19.000 -0.029 0.000 1.184 108 A HN 0.798 nan 8.150 nan 0.000 0.496 109 A N 2.224 125.025 122.820 -0.032 0.000 2.319 109 A HA 0.618 4.939 4.320 0.002 0.000 0.310 109 A C -1.065 176.522 177.584 0.006 0.000 1.152 109 A CA -0.430 51.604 52.037 -0.005 0.000 0.783 109 A CB 0.777 19.738 19.000 -0.065 0.000 1.184 109 A HN 1.319 nan 8.150 nan 0.000 0.474 110 L N 4.106 125.371 121.223 0.070 0.000 2.262 110 L HA 0.600 4.941 4.340 0.002 0.000 0.288 110 L C -0.945 176.023 176.870 0.163 0.000 1.035 110 L CA -0.204 54.688 54.840 0.086 0.000 0.820 110 L CB 0.492 42.600 42.059 0.082 0.000 1.204 110 L HN 0.607 nan 8.230 nan 0.000 0.424 111 L N 4.308 125.638 121.223 0.179 0.000 2.322 111 L HA 0.692 5.033 4.340 0.002 0.000 0.279 111 L C 0.065 177.269 176.870 0.556 0.000 1.036 111 L CA -0.380 54.676 54.840 0.361 0.000 0.807 111 L CB 1.606 43.831 42.059 0.277 0.000 1.226 111 L HN 0.604 nan 8.230 nan 0.000 0.433 112 S N 1.502 117.520 115.700 0.530 0.000 2.564 112 S HA 0.402 4.873 4.470 0.002 0.000 0.274 112 S C -2.077 172.479 174.600 -0.074 0.000 1.124 112 S CA -0.875 57.467 58.200 0.236 0.000 0.869 112 S CB 2.443 65.728 63.200 0.141 0.000 1.105 112 S HN 0.347 nan 8.310 nan 0.000 0.472 113 P HA -0.104 nan 4.420 nan 0.000 0.216 113 P C 0.148 177.384 177.300 -0.106 0.000 1.154 113 P CA 1.530 64.169 63.100 -0.768 0.000 0.865 113 P CB 0.056 31.448 31.700 -0.513 0.000 0.789 114 Y N -1.984 118.254 120.300 -0.103 0.000 2.660 114 Y HA 0.480 5.030 4.550 0.001 0.000 0.254 114 Y C 0.631 176.565 175.900 0.056 0.000 1.176 114 Y CA -0.137 57.942 58.100 -0.035 0.000 1.195 114 Y CB 0.552 38.919 38.460 -0.156 0.000 1.190 114 Y HN -0.164 nan 8.280 nan 0.000 0.535 115 S N 0.062 115.937 115.700 0.292 0.000 2.552 115 S HA 0.640 5.111 4.470 0.002 0.000 0.272 115 S C -1.918 172.851 174.600 0.282 0.000 1.150 115 S CA -0.500 57.843 58.200 0.238 0.000 0.849 115 S CB 0.814 64.075 63.200 0.102 0.000 1.113 115 S HN 0.184 nan 8.310 nan 0.000 0.458 116 Y N -0.151 120.195 120.300 0.078 0.000 2.581 116 Y HA 0.842 5.393 4.550 0.002 0.000 0.337 116 Y C -1.086 174.821 175.900 0.011 0.000 1.108 116 Y CA -0.869 57.251 58.100 0.033 0.000 1.033 116 Y CB 0.995 39.439 38.460 -0.027 0.000 1.318 116 Y HN 0.474 nan 8.280 nan 0.000 0.459 117 S N 1.217 117.052 115.700 0.225 0.000 2.542 117 S HA 0.730 5.201 4.470 0.002 0.000 0.293 117 S C -1.181 173.533 174.600 0.190 0.000 1.089 117 S CA -0.864 57.407 58.200 0.118 0.000 0.961 117 S CB 1.918 65.157 63.200 0.065 0.000 1.062 117 S HN 0.834 nan 8.310 nan 0.000 0.483 118 T N 1.918 116.556 114.554 0.141 0.000 2.928 118 T HA 0.657 5.008 4.350 0.002 0.000 0.296 118 T C -1.234 173.495 174.700 0.049 0.000 1.000 118 T CA -0.238 61.925 62.100 0.106 0.000 0.989 118 T CB 0.956 69.910 68.868 0.144 0.000 1.005 118 T HN 0.567 nan 8.240 nan 0.000 0.442 119 T N 3.277 117.842 114.554 0.018 0.000 2.876 119 T HA 0.783 5.134 4.350 0.002 0.000 0.289 119 T C -0.670 174.013 174.700 -0.029 0.000 1.014 119 T CA -0.682 61.417 62.100 -0.001 0.000 0.986 119 T CB 1.657 70.524 68.868 -0.001 0.000 1.021 119 T HN 0.831 nan 8.240 nan 0.000 0.458 120 A N 1.896 124.693 122.820 -0.039 0.000 2.304 120 A HA 0.737 5.058 4.320 0.002 0.000 0.323 120 A C -0.591 176.959 177.584 -0.057 0.000 1.195 120 A CA -0.634 51.364 52.037 -0.064 0.000 0.826 120 A CB 0.792 19.746 19.000 -0.078 0.000 1.184 120 A HN 0.675 nan 8.150 nan 0.000 0.496 121 V N 4.144 124.017 119.914 -0.067 0.000 2.305 121 V HA 0.241 4.362 4.120 0.002 0.000 0.275 121 V C -0.413 175.612 176.094 -0.116 0.000 1.020 121 V CA -0.405 61.853 62.300 -0.071 0.000 0.811 121 V CB 1.083 32.876 31.823 -0.050 0.000 1.031 121 V HN 0.627 nan 8.190 nan 0.000 0.439 122 V N 4.549 124.365 119.914 -0.163 0.000 2.348 122 V HA 0.564 4.685 4.120 0.002 0.000 0.270 122 V C 0.547 176.521 176.094 -0.200 0.000 1.037 122 V CA -0.194 61.931 62.300 -0.292 0.000 0.872 122 V CB 1.098 32.689 31.823 -0.387 0.000 1.002 122 V HN 0.926 nan 8.190 nan 0.000 0.464 123 T N 0.277 114.725 114.554 -0.178 0.000 2.907 123 T HA 0.437 4.788 4.350 0.002 0.000 0.292 123 T C 0.552 175.196 174.700 -0.093 0.000 1.043 123 T CA -0.763 61.273 62.100 -0.107 0.000 1.003 123 T CB 1.943 70.770 68.868 -0.069 0.000 1.084 123 T HN 0.328 nan 8.240 nan 0.000 0.483 124 N N 1.266 119.930 118.700 -0.060 0.000 2.109 124 N HA 0.127 4.868 4.740 0.002 0.000 0.188 124 N C -1.620 173.879 175.510 -0.018 0.000 1.034 124 N CA 0.606 53.636 53.050 -0.035 0.000 0.846 124 N CB -0.588 37.886 38.487 -0.022 0.000 1.010 124 N HN 0.587 nan 8.380 nan 0.000 0.425 125 P HA 0.000 nan 4.420 nan 0.000 0.216 125 P CA 0.000 63.093 63.100 -0.011 0.000 0.800 125 P CB 0.000 31.692 31.700 -0.013 0.000 0.726