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 3dk0_1_A DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGEPHGLT 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 0.000 174.975 174.990 -0.024 0.000 1.270 10 C CA 0.000 59.009 59.018 -0.015 0.000 1.963 10 C CB 0.000 27.732 27.740 -0.014 0.000 2.134 11 P HA 0.090 nan 4.420 nan 0.000 0.236 11 P C 0.004 177.233 177.300 -0.118 0.000 1.177 11 P CA 0.519 63.617 63.100 -0.005 0.000 0.773 11 P CB 0.666 32.441 31.700 0.125 0.000 0.878 12 L N 0.199 121.269 121.223 -0.254 0.000 2.404 12 L HA 0.505 4.839 4.340 -0.009 0.000 0.272 12 L C -0.936 175.847 176.870 -0.144 0.000 0.980 12 L CA -0.748 53.933 54.840 -0.265 0.000 0.836 12 L CB 1.457 43.187 42.059 -0.549 0.000 1.238 12 L HN -0.243 nan 8.230 nan 0.000 0.408 13 M N 4.655 124.203 119.600 -0.087 0.000 2.535 13 M HA 0.737 5.211 4.480 -0.009 0.000 0.314 13 M C -1.251 175.002 176.300 -0.079 0.000 1.153 13 M CA -0.841 54.412 55.300 -0.078 0.000 0.924 13 M CB 2.502 35.070 32.600 -0.053 0.000 1.710 13 M HN 0.266 nan 8.290 nan 0.000 0.451 14 V N 1.849 121.704 119.914 -0.098 0.000 2.789 14 V HA 0.659 4.773 4.120 -0.009 0.000 0.311 14 V C -1.041 174.986 176.094 -0.111 0.000 1.073 14 V CA -0.771 61.470 62.300 -0.098 0.000 0.921 14 V CB 2.354 34.115 31.823 -0.103 0.000 1.009 14 V HN 0.787 nan 8.190 nan 0.000 0.426 15 K N 3.034 123.378 120.400 -0.094 0.000 2.507 15 K HA 0.776 5.091 4.320 -0.009 0.000 0.251 15 K C -1.874 174.670 176.600 -0.093 0.000 0.943 15 K CA -0.376 55.855 56.287 -0.093 0.000 0.794 15 K CB 2.124 34.584 32.500 -0.066 0.000 1.188 15 K HN 0.443 nan 8.250 nan 0.000 0.428 16 V N 5.473 125.317 119.914 -0.117 0.000 2.540 16 V HA 0.561 4.675 4.120 -0.009 0.000 0.302 16 V C -0.666 175.348 176.094 -0.134 0.000 1.035 16 V CA -0.833 61.383 62.300 -0.140 0.000 0.873 16 V CB 1.310 33.008 31.823 -0.210 0.000 0.992 16 V HN 0.684 nan 8.190 nan 0.000 0.428 17 L N 2.991 124.155 121.223 -0.098 0.000 2.354 17 L HA 0.648 4.983 4.340 -0.009 0.000 0.269 17 L C -0.805 176.042 176.870 -0.039 0.000 1.005 17 L CA -0.594 54.211 54.840 -0.059 0.000 0.819 17 L CB 2.307 44.361 42.059 -0.008 0.000 1.311 17 L HN 0.555 nan 8.230 nan 0.000 0.423 18 D N 1.413 121.814 120.400 0.000 0.000 2.373 18 D HA 0.370 5.004 4.640 -0.009 0.000 0.227 18 D C 0.368 176.778 176.300 0.184 0.000 1.091 18 D CA -0.316 53.747 54.000 0.106 0.000 0.840 18 D CB 2.192 43.069 40.800 0.128 0.000 1.060 18 D HN 0.612 nan 8.370 nan 0.000 0.502 19 A N 3.261 126.234 122.820 0.255 0.000 2.238 19 A HA 0.093 4.407 4.320 -0.009 0.000 0.208 19 A C 1.680 179.386 177.584 0.204 0.000 1.177 19 A CA 0.242 52.399 52.037 0.200 0.000 0.804 19 A CB 0.238 19.347 19.000 0.182 0.000 0.823 19 A HN 0.473 nan 8.150 nan 0.000 0.482 20 V N -0.967 119.121 119.914 0.291 0.000 2.672 20 V HA 0.009 4.123 4.120 -0.009 0.000 0.242 20 V C 2.289 178.495 176.094 0.187 0.000 1.059 20 V CA 1.448 63.892 62.300 0.239 0.000 1.081 20 V CB -0.395 31.622 31.823 0.324 0.000 0.752 20 V HN 0.489 nan 8.190 nan 0.000 0.472 21 R N -0.007 120.614 120.500 0.203 0.000 2.290 21 R HA 0.311 4.646 4.340 -0.009 0.000 0.197 21 R C 1.271 177.634 176.300 0.104 0.000 0.913 21 R CA 0.637 56.821 56.100 0.140 0.000 1.040 21 R CB 0.505 30.891 30.300 0.142 0.000 0.992 21 R HN 0.520 nan 8.270 nan 0.000 0.500 22 G N 1.673 110.537 108.800 0.106 0.000 2.324 22 G HA2 -0.274 3.680 3.960 -0.009 0.000 0.292 22 G HA3 -0.274 3.680 3.960 -0.009 0.000 0.292 22 G C -0.248 174.689 174.900 0.062 0.000 1.079 22 G CA 0.504 45.650 45.100 0.076 0.000 1.026 22 G HN 0.427 nan 8.290 nan 0.000 0.506 23 S N -1.628 114.111 115.700 0.065 0.000 2.625 23 S HA 0.875 5.339 4.470 -0.009 0.000 0.271 23 S C -3.208 171.408 174.600 0.025 0.000 1.161 23 S CA -1.408 56.820 58.200 0.046 0.000 0.820 23 S CB 2.753 65.986 63.200 0.055 0.000 1.137 23 S HN 0.120 nan 8.310 nan 0.000 0.470 24 P HA 0.377 nan 4.420 nan 0.000 0.271 24 P C -0.914 176.353 177.300 -0.055 0.000 1.218 24 P CA -0.168 62.913 63.100 -0.032 0.000 0.780 24 P CB 0.283 31.966 31.700 -0.028 0.000 0.901 25 A N 4.165 126.887 122.820 -0.163 0.000 2.437 25 A HA 0.328 4.643 4.320 -0.009 0.000 0.303 25 A C 0.183 177.640 177.584 -0.211 0.000 1.324 25 A CA -0.293 51.542 52.037 -0.337 0.000 0.983 25 A CB -1.068 17.484 19.000 -0.746 0.000 1.142 25 A HN 0.451 nan 8.150 nan 0.000 0.541 26 I N 1.594 122.150 120.570 -0.025 0.000 2.440 26 I HA 0.199 4.364 4.170 -0.009 0.000 0.294 26 I C 0.539 176.679 176.117 0.038 0.000 0.995 26 I CA -0.446 60.855 61.300 0.002 0.000 1.306 26 I CB 0.844 38.862 38.000 0.030 0.000 1.407 26 I HN 0.864 nan 8.210 nan 0.000 0.501 27 N N 1.710 120.407 118.700 -0.006 0.000 2.754 27 N HA -0.133 4.601 4.740 -0.009 0.000 0.248 27 N C -1.023 174.490 175.510 0.005 0.000 1.093 27 N CA 0.019 53.070 53.050 0.003 0.000 0.699 27 N CB -0.877 37.625 38.487 0.025 0.000 1.016 27 N HN 0.248 nan 8.380 nan 0.000 0.552 28 V N 0.166 120.044 119.914 -0.060 0.000 2.472 28 V HA 0.714 4.828 4.120 -0.009 0.000 0.290 28 V C 0.806 176.848 176.094 -0.086 0.000 1.037 28 V CA -0.714 61.535 62.300 -0.084 0.000 0.908 28 V CB 1.660 33.347 31.823 -0.226 0.000 0.985 28 V HN 0.302 nan 8.190 nan 0.000 0.454 29 A N 4.534 127.325 122.820 -0.047 0.000 2.401 29 A HA 0.642 4.957 4.320 -0.009 0.000 0.259 29 A C -0.367 177.170 177.584 -0.078 0.000 1.103 29 A CA -0.222 51.773 52.037 -0.070 0.000 0.789 29 A CB 0.498 19.509 19.000 0.017 0.000 1.035 29 A HN 0.745 nan 8.150 nan 0.000 0.491 30 V N 4.783 124.587 119.914 -0.183 0.000 2.483 30 V HA 0.340 4.455 4.120 -0.009 0.000 0.297 30 V C -0.500 175.432 176.094 -0.270 0.000 1.027 30 V CA -0.529 61.681 62.300 -0.150 0.000 0.855 30 V CB 1.301 33.037 31.823 -0.145 0.000 0.995 30 V HN 0.950 nan 8.190 nan 0.000 0.424 31 H N 3.129 122.116 119.070 -0.138 0.000 2.469 31 H HA 0.658 5.209 4.556 -0.008 0.000 0.342 31 H C -1.050 174.083 175.328 -0.325 0.000 1.115 31 H CA -0.498 55.397 56.048 -0.254 0.000 1.204 31 H CB 2.591 32.223 29.762 -0.218 0.000 1.492 31 H HN 0.405 nan 8.280 nan 0.000 0.499 32 V N 4.775 124.485 119.914 -0.341 0.000 2.540 32 V HA 0.340 4.455 4.120 -0.009 0.000 0.302 32 V C -0.613 175.262 176.094 -0.365 0.000 1.035 32 V CA -0.659 61.526 62.300 -0.191 0.000 0.873 32 V CB 1.122 32.998 31.823 0.087 0.000 0.992 32 V HN 0.499 nan 8.190 nan 0.000 0.428 33 F N 2.900 122.906 119.950 0.093 0.000 2.561 33 F HA 0.751 5.273 4.527 -0.009 0.000 0.321 33 F C 0.151 176.039 175.800 0.146 0.000 1.065 33 F CA -0.795 57.285 58.000 0.134 0.000 0.934 33 F CB 1.962 40.962 39.000 -0.001 0.000 1.215 33 F HN 0.348 nan 8.300 nan 0.000 0.471 34 R N 2.412 123.129 120.500 0.361 0.000 2.575 34 R HA 0.321 4.656 4.340 -0.009 0.000 0.293 34 R C -1.061 175.277 176.300 0.064 0.000 0.983 34 R CA -0.815 55.271 56.100 -0.023 0.000 0.887 34 R CB 1.780 31.759 30.300 -0.535 0.000 1.184 34 R HN 0.767 nan 8.270 nan 0.000 0.445 35 K N 2.973 123.285 120.400 -0.147 0.000 2.447 35 K HA 0.144 4.458 4.320 -0.009 0.000 0.281 35 K C -0.539 175.878 176.600 -0.306 0.000 1.031 35 K CA 0.188 56.178 56.287 -0.495 0.000 1.019 35 K CB 0.762 32.811 32.500 -0.753 0.000 0.918 35 K HN 0.666 nan 8.250 nan 0.000 0.476 36 A N 3.298 125.963 122.820 -0.257 0.000 2.252 36 A HA 0.478 4.792 4.320 -0.009 0.000 0.305 36 A C 0.916 178.396 177.584 -0.174 0.000 1.097 36 A CA 0.186 52.127 52.037 -0.161 0.000 0.849 36 A CB 0.871 19.814 19.000 -0.095 0.000 1.142 36 A HN 0.876 nan 8.150 nan 0.000 0.499 37 A N -0.186 122.562 122.820 -0.120 0.000 2.172 37 A HA -0.025 4.290 4.320 -0.009 0.000 0.216 37 A C 0.998 178.520 177.584 -0.104 0.000 1.154 37 A CA 1.767 53.740 52.037 -0.107 0.000 0.701 37 A CB -0.636 18.319 19.000 -0.075 0.000 0.789 37 A HN 0.801 nan 8.150 nan 0.000 0.465 38 D N -1.957 118.378 120.400 -0.107 0.000 2.328 38 D HA 0.172 4.806 4.640 -0.009 0.000 0.221 38 D C -0.304 175.914 176.300 -0.136 0.000 1.072 38 D CA 0.408 54.347 54.000 -0.100 0.000 0.850 38 D CB -0.261 40.495 40.800 -0.074 0.000 0.922 38 D HN 0.245 nan 8.370 nan 0.000 0.516 39 D N -0.647 119.636 120.400 -0.194 0.000 3.090 39 D HA -0.149 4.486 4.640 -0.009 0.000 0.215 39 D C -0.313 175.779 176.300 -0.346 0.000 1.140 39 D CA 1.474 55.308 54.000 -0.277 0.000 0.937 39 D CB -1.803 38.872 40.800 -0.208 0.000 1.108 39 D HN 0.553 nan 8.370 nan 0.000 0.420 40 T N -3.672 110.711 114.554 -0.284 0.000 2.927 40 T HA 0.557 4.902 4.350 -0.009 0.000 0.281 40 T C 0.093 174.604 174.700 -0.315 0.000 0.998 40 T CA -0.767 61.183 62.100 -0.250 0.000 1.019 40 T CB 1.123 69.933 68.868 -0.097 0.000 1.061 40 T HN 0.186 nan 8.240 nan 0.000 0.518 41 W N 1.079 122.328 121.300 -0.085 0.000 2.332 41 W HA 0.490 5.146 4.660 -0.006 0.000 0.306 41 W C 0.359 176.897 176.519 0.033 0.000 1.149 41 W CA -0.582 56.720 57.345 -0.072 0.000 1.271 41 W CB 0.855 30.177 29.460 -0.231 0.000 1.243 41 W HN 0.727 nan 8.180 nan 0.000 0.459 42 E N 5.641 126.056 120.200 0.358 0.000 2.197 42 E HA 0.365 4.709 4.350 -0.009 0.000 0.281 42 E C -2.380 174.503 176.600 0.472 0.000 0.995 42 E CA -2.655 53.937 56.400 0.320 0.000 0.808 42 E CB 1.027 30.838 29.700 0.185 0.000 1.093 42 E HN -0.019 nan 8.360 nan 0.000 0.394 43 P HA -0.002 nan 4.420 nan 0.000 0.264 43 P C -0.873 176.550 177.300 0.206 0.000 1.183 43 P CA 0.471 63.721 63.100 0.249 0.000 0.763 43 P CB 0.295 32.094 31.700 0.166 0.000 0.807 44 F N 3.164 123.087 119.950 -0.046 0.000 2.581 44 F HA 0.590 5.110 4.527 -0.012 0.000 0.278 44 F C -0.049 175.739 175.800 -0.020 0.000 1.000 44 F CA 0.481 58.499 58.000 0.029 0.000 1.230 44 F CB 0.537 39.623 39.000 0.144 0.000 1.008 44 F HN 0.387 nan 8.300 nan 0.000 0.695 45 A N -0.084 122.708 122.820 -0.046 0.000 2.597 45 A HA 0.640 4.955 4.320 -0.009 0.000 0.292 45 A C -1.195 176.285 177.584 -0.173 0.000 1.057 45 A CA 0.052 51.999 52.037 -0.151 0.000 0.674 45 A CB 0.580 19.503 19.000 -0.128 0.000 1.278 45 A HN 0.565 nan 8.150 nan 0.000 0.416 46 S N -0.525 115.054 115.700 -0.202 0.000 2.565 46 S HA 0.966 5.431 4.470 -0.009 0.000 0.269 46 S C -0.244 174.212 174.600 -0.240 0.000 1.153 46 S CA -0.064 57.962 58.200 -0.290 0.000 0.835 46 S CB 1.274 64.214 63.200 -0.433 0.000 1.122 46 S HN 2.601 nan 8.310 nan 0.000 0.462 47 G N 0.276 108.917 108.800 -0.265 0.000 2.548 47 G HA2 0.634 4.588 3.960 -0.009 0.000 0.301 47 G HA3 0.634 4.588 3.960 -0.009 0.000 0.301 47 G C -2.225 172.562 174.900 -0.188 0.000 1.349 47 G CA -0.845 44.140 45.100 -0.190 0.000 0.792 47 G HN 0.767 nan 8.290 nan 0.000 0.481 48 K N 0.027 120.343 120.400 -0.139 0.000 2.371 48 K HA 0.630 4.944 4.320 -0.009 0.000 0.251 48 K C 0.061 176.589 176.600 -0.120 0.000 0.934 48 K CA -0.595 55.620 56.287 -0.119 0.000 0.798 48 K CB 1.854 34.305 32.500 -0.082 0.000 1.204 48 K HN 0.778 nan 8.250 nan 0.000 0.427 49 T N -0.144 114.334 114.554 -0.126 0.000 2.901 49 T HA 0.136 4.481 4.350 -0.009 0.000 0.301 49 T C 0.711 175.354 174.700 -0.094 0.000 1.012 49 T CA -0.628 61.387 62.100 -0.142 0.000 1.135 49 T CB 0.954 69.729 68.868 -0.155 0.000 0.936 49 T HN 0.557 nan 8.240 nan 0.000 0.539 50 S N 2.286 117.929 115.700 -0.094 0.000 2.598 50 S HA 0.185 4.649 4.470 -0.009 0.000 0.267 50 S C 1.172 175.767 174.600 -0.008 0.000 1.189 50 S CA -0.750 57.444 58.200 -0.011 0.000 1.010 50 S CB 0.203 63.460 63.200 0.094 0.000 1.084 50 S HN 0.788 nan 8.310 nan 0.000 0.541 51 E N 0.679 120.892 120.200 0.022 0.000 2.338 51 E HA -0.083 4.262 4.350 -0.009 0.000 0.197 51 E C 1.739 178.345 176.600 0.011 0.000 1.007 51 E CA 1.107 57.517 56.400 0.016 0.000 0.849 51 E CB -0.344 29.369 29.700 0.021 0.000 0.774 51 E HN 0.721 nan 8.360 nan 0.000 0.506 52 S N -0.308 115.403 115.700 0.019 0.000 2.575 52 S HA 0.221 4.686 4.470 -0.009 0.000 0.215 52 S C 1.572 176.150 174.600 -0.036 0.000 0.966 52 S CA 0.237 58.443 58.200 0.009 0.000 0.911 52 S CB 0.384 63.616 63.200 0.054 0.000 0.780 52 S HN 0.365 nan 8.310 nan 0.000 0.514 53 G N 0.436 109.195 108.800 -0.068 0.000 2.136 53 G HA2 -0.216 3.739 3.960 -0.009 0.000 0.242 53 G HA3 -0.216 3.739 3.960 -0.009 0.000 0.242 53 G C -0.363 174.446 174.900 -0.153 0.000 0.989 53 G CA 0.202 45.234 45.100 -0.112 0.000 0.682 53 G HN 0.626 nan 8.290 nan 0.000 0.522 54 E N 0.593 120.670 120.200 -0.205 0.000 2.222 54 E HA 0.502 4.847 4.350 -0.009 0.000 0.267 54 E C -2.784 173.524 176.600 -0.487 0.000 0.884 54 E CA -2.204 54.004 56.400 -0.319 0.000 0.764 54 E CB 2.801 32.296 29.700 -0.341 0.000 1.169 54 E HN 0.127 nan 8.360 nan 0.000 0.413 55 P HA 0.161 nan 4.420 nan 0.000 0.297 55 P C -1.081 176.013 177.300 -0.343 0.000 1.342 55 P CA -0.380 62.522 63.100 -0.330 0.000 0.801 55 P CB 0.578 32.155 31.700 -0.206 0.000 0.920 56 H N 2.032 121.063 119.070 -0.064 0.000 2.548 56 H HA 0.309 4.854 4.556 -0.018 0.000 0.331 56 H C 1.414 176.705 175.328 -0.062 0.000 1.093 56 H CA 0.442 56.455 56.048 -0.058 0.000 1.367 56 H CB 0.617 30.350 29.762 -0.048 0.000 1.455 56 H HN 0.801 nan 8.280 nan 0.000 0.519 57 G N 3.410 112.240 108.800 0.050 0.000 2.298 57 G HA2 -0.253 3.702 3.960 -0.009 0.000 0.287 57 G HA3 -0.253 3.702 3.960 -0.009 0.000 0.287 57 G C 1.013 175.887 174.900 -0.043 0.000 1.075 57 G CA 0.289 45.389 45.100 -0.001 0.000 0.960 57 G HN 0.646 nan 8.290 nan 0.000 0.502 58 L N -1.260 119.924 121.223 -0.066 0.000 2.046 58 L HA 0.090 4.425 4.340 -0.009 0.000 0.208 58 L C 1.873 178.689 176.870 -0.090 0.000 1.077 58 L CA 2.203 56.990 54.840 -0.088 0.000 0.747 58 L CB -0.141 41.861 42.059 -0.095 0.000 0.896 58 L HN 0.581 nan 8.230 nan 0.000 0.432 59 T N -2.590 111.918 114.554 -0.077 0.000 2.645 59 T HA 0.433 4.777 4.350 -0.009 0.000 0.300 59 T C -0.891 173.795 174.700 -0.023 0.000 1.210 59 T CA -0.052 62.011 62.100 -0.061 0.000 1.034 59 T CB 1.691 70.573 68.868 0.022 0.000 1.537 59 T HN 0.213 nan 8.240 nan 0.000 0.492 60 T N -1.480 113.094 114.554 0.033 0.000 2.887 60 T HA 0.542 4.887 4.350 -0.009 0.000 0.292 60 T C 0.827 175.614 174.700 0.146 0.000 1.087 60 T CA -0.497 61.639 62.100 0.061 0.000 1.009 60 T CB 1.709 70.601 68.868 0.040 0.000 1.203 60 T HN 0.640 nan 8.240 nan 0.000 0.518 61 E N 0.019 120.298 120.200 0.131 0.000 2.110 61 E HA -0.159 4.186 4.350 -0.009 0.000 0.193 61 E C 1.576 178.278 176.600 0.171 0.000 0.988 61 E CA 1.411 57.913 56.400 0.169 0.000 0.804 61 E CB 0.022 29.790 29.700 0.113 0.000 0.745 61 E HN 0.733 nan 8.360 nan 0.000 0.458 62 E N 0.372 120.648 120.200 0.127 0.000 2.106 62 E HA -0.165 4.180 4.350 -0.009 0.000 0.192 62 E C 1.728 178.418 176.600 0.149 0.000 0.984 62 E CA 1.219 57.686 56.400 0.111 0.000 0.806 62 E CB 0.044 29.787 29.700 0.072 0.000 0.750 62 E HN 0.288 nan 8.360 nan 0.000 0.458 63 E N -0.668 119.642 120.200 0.184 0.000 2.170 63 E HA -0.022 4.323 4.350 -0.009 0.000 0.191 63 E C -0.053 176.841 176.600 0.490 0.000 0.981 63 E CA 0.045 56.591 56.400 0.243 0.000 0.830 63 E CB 0.066 29.831 29.700 0.109 0.000 0.775 63 E HN 0.096 nan 8.360 nan 0.000 0.470 64 F N 2.737 122.869 119.950 0.304 0.000 2.619 64 F HA 0.113 4.638 4.527 -0.004 0.000 0.350 64 F C 0.205 176.121 175.800 0.193 0.000 1.259 64 F CA -1.231 56.947 58.000 0.297 0.000 1.204 64 F CB -0.326 38.778 39.000 0.173 0.000 1.556 64 F HN -0.299 nan 8.300 nan 0.000 0.650 65 V N 1.217 121.177 119.914 0.076 0.000 3.556 65 V HA 0.412 4.526 4.120 -0.009 0.000 0.292 65 V C 0.498 176.505 176.094 -0.146 0.000 1.030 65 V CA -1.155 61.129 62.300 -0.026 0.000 1.009 65 V CB 0.462 32.320 31.823 0.057 0.000 1.242 65 V HN 0.449 nan 8.190 nan 0.000 0.431 66 E N 0.432 120.579 120.200 -0.089 0.000 2.437 66 E HA 0.465 4.810 4.350 -0.009 0.000 0.263 66 E C 0.268 176.820 176.600 -0.081 0.000 1.030 66 E CA 1.016 57.369 56.400 -0.079 0.000 0.934 66 E CB 0.567 30.239 29.700 -0.048 0.000 0.943 66 E HN 1.194 nan 8.360 nan 0.000 0.444 67 G N 1.226 109.975 108.800 -0.084 0.000 2.337 67 G HA2 0.190 4.144 3.960 -0.009 0.000 0.298 67 G HA3 0.190 4.144 3.960 -0.009 0.000 0.298 67 G C -1.408 173.352 174.900 -0.235 0.000 1.335 67 G CA -1.078 43.882 45.100 -0.234 0.000 0.875 67 G HN 0.386 nan 8.290 nan 0.000 0.579 68 I N 0.803 121.173 120.570 -0.333 0.000 2.336 68 I HA 0.480 4.644 4.170 -0.009 0.000 0.292 68 I C -0.784 175.159 176.117 -0.290 0.000 0.991 68 I CA -0.630 60.540 61.300 -0.216 0.000 1.227 68 I CB 1.185 39.117 38.000 -0.114 0.000 1.366 68 I HN 0.404 nan 8.210 nan 0.000 0.466 69 Y N 4.906 124.998 120.300 -0.346 0.000 2.509 69 Y HA 0.522 5.069 4.550 -0.004 0.000 0.341 69 Y C -0.025 175.671 175.900 -0.339 0.000 1.038 69 Y CA -0.835 57.043 58.100 -0.370 0.000 1.089 69 Y CB 1.889 39.911 38.460 -0.731 0.000 1.241 69 Y HN 0.384 nan 8.280 nan 0.000 0.468 70 K N 1.820 122.124 120.400 -0.160 0.000 2.463 70 K HA 0.694 5.009 4.320 -0.009 0.000 0.255 70 K C -2.098 174.470 176.600 -0.053 0.000 0.942 70 K CA -0.563 55.548 56.287 -0.293 0.000 0.814 70 K CB 1.299 33.202 32.500 -0.995 0.000 1.122 70 K HN 0.519 nan 8.250 nan 0.000 0.425 71 V N 3.737 123.668 119.914 0.028 0.000 2.398 71 V HA 0.335 4.450 4.120 -0.009 0.000 0.286 71 V C -0.497 175.593 176.094 -0.007 0.000 1.026 71 V CA -0.637 61.690 62.300 0.045 0.000 0.868 71 V CB 1.309 33.188 31.823 0.094 0.000 0.982 71 V HN 0.836 nan 8.190 nan 0.000 0.443 72 E N 4.739 124.936 120.200 -0.006 0.000 2.191 72 E HA 0.591 4.936 4.350 -0.009 0.000 0.263 72 E C -1.434 175.148 176.600 -0.030 0.000 0.881 72 E CA -0.637 55.725 56.400 -0.063 0.000 0.757 72 E CB 1.556 31.202 29.700 -0.091 0.000 1.147 72 E HN 0.665 nan 8.360 nan 0.000 0.414 73 I N 3.575 124.108 120.570 -0.063 0.000 2.339 73 I HA 0.142 4.306 4.170 -0.009 0.000 0.290 73 I C -0.177 175.935 176.117 -0.009 0.000 0.994 73 I CA -0.754 60.512 61.300 -0.057 0.000 1.191 73 I CB 1.428 39.353 38.000 -0.126 0.000 1.343 73 I HN 0.499 nan 8.210 nan 0.000 0.458 74 D N 4.731 125.147 120.400 0.027 0.000 2.600 74 D HA -0.015 4.619 4.640 -0.009 0.000 0.226 74 D C 1.516 177.842 176.300 0.044 0.000 1.119 74 D CA 0.004 54.045 54.000 0.069 0.000 1.051 74 D CB 0.470 41.326 40.800 0.094 0.000 1.106 74 D HN 0.678 nan 8.370 nan 0.000 0.491 75 T N -0.467 114.119 114.554 0.052 0.000 2.951 75 T HA -0.144 4.200 4.350 -0.009 0.000 0.268 75 T C 1.763 176.568 174.700 0.174 0.000 1.073 75 T CA 0.694 62.829 62.100 0.059 0.000 1.134 75 T CB -0.008 68.944 68.868 0.140 0.000 0.884 75 T HN 0.248 nan 8.240 nan 0.000 0.479 76 K N 1.047 121.554 120.400 0.179 0.000 2.057 76 K HA -0.036 4.278 4.320 -0.009 0.000 0.206 76 K C 2.476 179.167 176.600 0.152 0.000 1.050 76 K CA 1.389 57.788 56.287 0.187 0.000 0.935 76 K CB -0.233 32.334 32.500 0.112 0.000 0.715 76 K HN 0.359 nan 8.250 nan 0.000 0.439 77 S N 0.013 115.779 115.700 0.109 0.000 2.423 77 S HA -0.135 4.330 4.470 -0.009 0.000 0.231 77 S C 1.495 176.135 174.600 0.066 0.000 1.014 77 S CA 0.808 59.056 58.200 0.080 0.000 0.965 77 S CB -0.345 62.896 63.200 0.068 0.000 0.785 77 S HN 0.396 nan 8.310 nan 0.000 0.495 78 Y N 0.943 121.188 120.300 -0.092 0.000 2.133 78 Y HA -0.126 4.424 4.550 -0.001 0.000 0.287 78 Y C 1.773 177.563 175.900 -0.183 0.000 1.134 78 Y CA 1.211 59.178 58.100 -0.222 0.000 1.133 78 Y CB -0.524 37.679 38.460 -0.429 0.000 0.987 78 Y HN 0.255 nan 8.280 nan 0.000 0.502 79 W N 0.691 122.013 121.300 0.037 0.000 2.425 79 W HA -0.089 4.566 4.660 -0.008 0.000 0.277 79 W C 2.389 178.862 176.519 -0.077 0.000 1.231 79 W CA 0.974 58.291 57.345 -0.046 0.000 1.248 79 W CB -0.092 29.407 29.460 0.064 0.000 1.117 79 W HN -0.064 nan 8.180 nan 0.000 0.568 80 K N 0.113 120.602 120.400 0.148 0.000 2.062 80 K HA -0.064 4.250 4.320 -0.009 0.000 0.205 80 K C 2.279 178.888 176.600 0.015 0.000 1.051 80 K CA 1.201 57.536 56.287 0.079 0.000 0.941 80 K CB -0.403 32.138 32.500 0.068 0.000 0.719 80 K HN 0.069 nan 8.250 nan 0.000 0.440 81 A N 1.037 123.833 122.820 -0.040 0.000 2.019 81 A HA -0.104 4.210 4.320 -0.009 0.000 0.219 81 A C 1.845 179.379 177.584 -0.084 0.000 1.164 81 A CA 1.165 53.162 52.037 -0.068 0.000 0.644 81 A CB -0.424 18.518 19.000 -0.097 0.000 0.805 81 A HN 0.192 nan 8.150 nan 0.000 0.449 82 L N -1.288 119.865 121.223 -0.117 0.000 2.558 82 L HA 0.151 4.486 4.340 -0.009 0.000 0.225 82 L C 1.549 178.425 176.870 0.011 0.000 1.128 82 L CA 0.523 55.316 54.840 -0.078 0.000 0.868 82 L CB -0.401 41.587 42.059 -0.119 0.000 1.006 82 L HN 0.588 nan 8.230 nan 0.000 0.454 83 G N 1.475 110.292 108.800 0.028 0.000 2.198 83 G HA2 -0.273 3.681 3.960 -0.009 0.000 0.257 83 G HA3 -0.273 3.681 3.960 -0.009 0.000 0.257 83 G C -0.064 174.873 174.900 0.063 0.000 1.042 83 G CA -0.010 45.115 45.100 0.041 0.000 0.791 83 G HN 0.313 nan 8.290 nan 0.000 0.502 84 I N 0.365 120.998 120.570 0.105 0.000 2.569 84 I HA 0.365 4.529 4.170 -0.009 0.000 0.296 84 I C 0.361 176.526 176.117 0.080 0.000 1.028 84 I CA -0.841 60.514 61.300 0.093 0.000 1.082 84 I CB 2.133 40.206 38.000 0.122 0.000 1.264 84 I HN 0.054 nan 8.210 nan 0.000 0.429 85 S N 7.023 122.735 115.700 0.020 0.000 2.455 85 S HA 0.282 4.747 4.470 -0.009 0.000 0.278 85 S C -2.212 172.332 174.600 -0.094 0.000 1.216 85 S CA -0.867 57.336 58.200 0.005 0.000 1.055 85 S CB 0.268 63.486 63.200 0.029 0.000 0.939 85 S HN 0.347 nan 8.310 nan 0.000 0.494 86 P HA 0.320 nan 4.420 nan 0.000 0.287 86 P C 0.204 177.364 177.300 -0.233 0.000 1.270 86 P CA -0.691 62.322 63.100 -0.146 0.000 0.844 86 P CB 0.840 32.640 31.700 0.166 0.000 1.068 87 F N 1.425 121.022 119.950 -0.589 0.000 2.274 87 F HA 0.141 4.661 4.527 -0.011 0.000 0.288 87 F C 0.855 176.406 175.800 -0.415 0.000 1.069 87 F CA 0.709 58.294 58.000 -0.692 0.000 1.343 87 F CB -0.453 37.843 39.000 -1.173 0.000 1.089 87 F HN 0.307 nan 8.300 nan 0.000 0.517 88 H N 0.696 119.723 119.070 -0.071 0.000 2.562 88 H HA 0.150 4.702 4.556 -0.007 0.000 0.352 88 H C 1.122 176.376 175.328 -0.122 0.000 1.125 88 H CA -0.086 55.902 56.048 -0.100 0.000 1.379 88 H CB 0.785 30.634 29.762 0.146 0.000 1.464 88 H HN 0.077 nan 8.280 nan 0.000 0.563 89 E N 1.609 121.740 120.200 -0.115 0.000 2.107 89 E HA -0.060 4.285 4.350 -0.009 0.000 0.191 89 E C 0.311 176.862 176.600 -0.082 0.000 0.982 89 E CA 1.091 57.387 56.400 -0.174 0.000 0.809 89 E CB 0.167 29.657 29.700 -0.350 0.000 0.756 89 E HN 0.772 nan 8.360 nan 0.000 0.459 90 H N -3.373 115.726 119.070 0.048 0.000 2.935 90 H HA 0.602 5.152 4.556 -0.010 0.000 0.297 90 H C -1.474 173.755 175.328 -0.164 0.000 1.423 90 H CA -0.805 55.222 56.048 -0.034 0.000 1.161 90 H CB 0.777 30.514 29.762 -0.042 0.000 1.841 90 H HN -0.048 nan 8.280 nan 0.000 0.506 91 A N 1.363 124.102 122.820 -0.135 0.000 2.303 91 A HA 0.486 4.801 4.320 -0.009 0.000 0.320 91 A C -0.378 177.076 177.584 -0.216 0.000 1.192 91 A CA -0.604 51.083 52.037 -0.584 0.000 0.821 91 A CB 1.127 19.452 19.000 -1.125 0.000 1.188 91 A HN 0.637 nan 8.150 nan 0.000 0.492 92 E N 0.543 120.705 120.200 -0.062 0.000 2.235 92 E HA 0.680 5.025 4.350 -0.009 0.000 0.265 92 E C -1.399 175.243 176.600 0.070 0.000 0.940 92 E CA -0.788 55.624 56.400 0.020 0.000 0.819 92 E CB 2.425 32.168 29.700 0.072 0.000 1.206 92 E HN 0.364 nan 8.360 nan 0.000 0.409 93 V N 2.158 122.115 119.914 0.072 0.000 2.655 93 V HA 0.250 4.364 4.120 -0.009 0.000 0.301 93 V C -1.122 175.096 176.094 0.207 0.000 1.082 93 V CA -0.745 61.644 62.300 0.148 0.000 0.899 93 V CB 1.925 33.833 31.823 0.142 0.000 1.014 93 V HN 0.375 nan 8.190 nan 0.000 0.429 94 V N 6.563 126.615 119.914 0.230 0.000 2.487 94 V HA 0.760 4.874 4.120 -0.009 0.000 0.298 94 V C -0.692 175.602 176.094 0.335 0.000 1.028 94 V CA -0.555 61.875 62.300 0.216 0.000 0.860 94 V CB 1.446 33.367 31.823 0.163 0.000 0.991 94 V HN 0.821 nan 8.190 nan 0.000 0.427 95 F N 1.115 121.135 119.950 0.115 0.000 2.654 95 F HA 0.729 5.256 4.527 -0.001 0.000 0.308 95 F C -0.408 175.453 175.800 0.102 0.000 1.108 95 F CA -0.888 57.165 58.000 0.088 0.000 0.957 95 F CB 1.287 40.311 39.000 0.040 0.000 1.309 95 F HN 0.239 nan 8.300 nan 0.000 0.446 96 T N 2.478 117.135 114.554 0.172 0.000 2.780 96 T HA 0.694 5.039 4.350 -0.009 0.000 0.294 96 T C -0.073 174.726 174.700 0.165 0.000 0.949 96 T CA 0.003 62.154 62.100 0.084 0.000 1.074 96 T CB 0.855 69.772 68.868 0.082 0.000 0.910 96 T HN 0.918 nan 8.240 nan 0.000 0.501 97 A N 3.590 126.441 122.820 0.052 0.000 2.340 97 A HA 0.676 4.991 4.320 -0.009 0.000 0.331 97 A C 0.701 178.296 177.584 0.017 0.000 1.140 97 A CA -0.853 51.188 52.037 0.006 0.000 0.801 97 A CB 0.407 19.200 19.000 -0.345 0.000 1.234 97 A HN 0.846 nan 8.150 nan 0.000 0.469 98 N N 0.615 119.410 118.700 0.159 0.000 2.753 98 N HA -0.200 4.534 4.740 -0.009 0.000 0.251 98 N C 0.375 175.918 175.510 0.055 0.000 1.097 98 N CA 1.288 54.390 53.050 0.087 0.000 0.786 98 N CB -0.734 37.720 38.487 -0.056 0.000 1.137 98 N HN 0.853 nan 8.380 nan 0.000 0.566 99 D N 0.445 120.890 120.400 0.075 0.000 2.144 99 D HA 0.008 4.642 4.640 -0.009 0.000 0.199 99 D C 0.601 176.926 176.300 0.041 0.000 0.984 99 D CA 1.307 55.336 54.000 0.048 0.000 0.834 99 D CB -0.001 40.832 40.800 0.055 0.000 0.955 99 D HN 0.329 nan 8.370 nan 0.000 0.465 100 S N -0.314 115.418 115.700 0.053 0.000 2.506 100 S HA 0.561 5.026 4.470 -0.009 0.000 0.245 100 S C 0.351 174.972 174.600 0.035 0.000 1.088 100 S CA 0.078 58.301 58.200 0.038 0.000 1.099 100 S CB 0.553 63.776 63.200 0.038 0.000 0.805 100 S HN 0.555 nan 8.310 nan 0.000 0.461 101 G N 2.318 111.139 108.800 0.036 0.000 2.612 101 G HA2 -0.054 3.901 3.960 -0.009 0.000 0.686 101 G HA3 -0.054 3.901 3.960 -0.009 0.000 0.686 101 G C -3.511 171.418 174.900 0.048 0.000 1.274 101 G CA -1.430 43.690 45.100 0.034 0.000 0.849 101 G HN 0.117 nan 8.290 nan 0.000 0.595 102 P HA 0.381 nan 4.420 nan 0.000 0.265 102 P C -0.076 177.260 177.300 0.060 0.000 1.193 102 P CA 0.149 63.294 63.100 0.076 0.000 0.765 102 P CB 0.530 32.274 31.700 0.074 0.000 0.823 103 R N 2.320 122.871 120.500 0.085 0.000 2.817 103 R HA 0.509 4.844 4.340 -0.009 0.000 0.268 103 R C -0.166 176.075 176.300 -0.098 0.000 1.027 103 R CA -0.963 55.079 56.100 -0.096 0.000 0.928 103 R CB 1.826 31.932 30.300 -0.323 0.000 1.228 103 R HN 0.454 nan 8.270 nan 0.000 0.469 104 R N 0.816 121.169 120.500 -0.244 0.000 2.460 104 R HA 0.476 4.810 4.340 -0.009 0.000 0.303 104 R C -0.929 175.167 176.300 -0.341 0.000 0.968 104 R CA -0.536 55.477 56.100 -0.144 0.000 0.889 104 R CB 1.249 31.507 30.300 -0.070 0.000 1.123 104 R HN 0.451 nan 8.270 nan 0.000 0.455 105 Y N 0.159 120.452 120.300 -0.011 0.000 2.376 105 Y HA 0.326 4.867 4.550 -0.014 0.000 0.340 105 Y C 0.022 175.855 175.900 -0.112 0.000 0.965 105 Y CA -0.703 57.354 58.100 -0.072 0.000 1.078 105 Y CB 2.587 41.000 38.460 -0.077 0.000 1.193 105 Y HN 0.416 nan 8.280 nan 0.000 0.452 106 T N 5.157 119.719 114.554 0.013 0.000 2.786 106 T HA 0.507 4.852 4.350 -0.009 0.000 0.283 106 T C -0.654 174.016 174.700 -0.051 0.000 0.992 106 T CA -0.553 61.531 62.100 -0.028 0.000 0.954 106 T CB 0.558 69.405 68.868 -0.036 0.000 0.934 106 T HN 0.252 nan 8.240 nan 0.000 0.440 107 I N 3.177 123.708 120.570 -0.065 0.000 2.330 107 I HA 0.567 4.732 4.170 -0.009 0.000 0.289 107 I C 0.421 176.506 176.117 -0.054 0.000 1.001 107 I CA -1.099 60.157 61.300 -0.073 0.000 1.193 107 I CB 0.562 38.513 38.000 -0.081 0.000 1.345 107 I HN 0.668 nan 8.210 nan 0.000 0.461 108 A N 5.560 128.357 122.820 -0.038 0.000 2.305 108 A HA 0.910 5.225 4.320 -0.009 0.000 0.322 108 A C -0.233 177.346 177.584 -0.009 0.000 1.187 108 A CA -0.471 51.550 52.037 -0.028 0.000 0.825 108 A CB 1.202 20.191 19.000 -0.018 0.000 1.164 108 A HN 0.835 nan 8.150 nan 0.000 0.498 109 A N 1.708 124.518 122.820 -0.016 0.000 2.374 109 A HA 0.664 4.979 4.320 -0.009 0.000 0.305 109 A C -1.286 176.309 177.584 0.019 0.000 1.053 109 A CA -0.408 51.635 52.037 0.008 0.000 0.726 109 A CB 1.149 20.125 19.000 -0.039 0.000 1.229 109 A HN 1.525 nan 8.150 nan 0.000 0.431 110 L N 3.172 124.442 121.223 0.079 0.000 2.333 110 L HA 0.731 5.065 4.340 -0.009 0.000 0.280 110 L C -1.312 175.660 176.870 0.171 0.000 1.004 110 L CA -0.296 54.601 54.840 0.095 0.000 0.820 110 L CB 1.158 43.272 42.059 0.092 0.000 1.247 110 L HN 0.608 nan 8.230 nan 0.000 0.416 111 L N 4.497 125.831 121.223 0.185 0.000 2.313 111 L HA 0.695 5.030 4.340 -0.009 0.000 0.283 111 L C -0.170 177.021 176.870 0.535 0.000 1.013 111 L CA -0.373 54.673 54.840 0.344 0.000 0.816 111 L CB 1.685 43.888 42.059 0.239 0.000 1.236 111 L HN 0.611 nan 8.230 nan 0.000 0.419 112 S N 2.062 118.065 115.700 0.505 0.000 2.634 112 S HA 0.474 4.939 4.470 -0.009 0.000 0.296 112 S C -2.014 172.620 174.600 0.057 0.000 1.104 112 S CA -1.050 57.332 58.200 0.304 0.000 0.920 112 S CB 2.362 65.663 63.200 0.169 0.000 1.111 112 S HN 0.368 nan 8.310 nan 0.000 0.493 113 P HA -0.078 nan 4.420 nan 0.000 0.216 113 P C 0.053 177.218 177.300 -0.225 0.000 1.150 113 P CA 1.454 64.137 63.100 -0.695 0.000 0.843 113 P CB 0.044 31.403 31.700 -0.568 0.000 0.787 114 Y N -1.965 118.279 120.300 -0.093 0.000 2.660 114 Y HA 0.464 5.008 4.550 -0.010 0.000 0.254 114 Y C 0.635 176.585 175.900 0.083 0.000 1.176 114 Y CA -0.101 57.946 58.100 -0.089 0.000 1.195 114 Y CB 0.655 38.960 38.460 -0.259 0.000 1.190 114 Y HN -0.169 nan 8.280 nan 0.000 0.535 115 S N 0.067 115.986 115.700 0.365 0.000 2.543 115 S HA 0.614 5.079 4.470 -0.009 0.000 0.274 115 S C -1.827 172.974 174.600 0.335 0.000 1.149 115 S CA -0.539 57.845 58.200 0.306 0.000 0.866 115 S CB 0.725 64.011 63.200 0.143 0.000 1.111 115 S HN 0.202 nan 8.310 nan 0.000 0.457 116 Y N 0.308 120.676 120.300 0.112 0.000 2.597 116 Y HA 0.846 5.389 4.550 -0.012 0.000 0.340 116 Y C -0.707 175.214 175.900 0.035 0.000 1.097 116 Y CA -0.704 57.436 58.100 0.067 0.000 1.037 116 Y CB 1.067 39.542 38.460 0.026 0.000 1.305 116 Y HN 0.729 nan 8.280 nan 0.000 0.463 117 S N 0.800 116.633 115.700 0.222 0.000 2.570 117 S HA 0.837 5.302 4.470 -0.009 0.000 0.286 117 S C -1.104 173.611 174.600 0.191 0.000 1.099 117 S CA -0.543 57.731 58.200 0.125 0.000 0.913 117 S CB 1.976 65.214 63.200 0.064 0.000 1.085 117 S HN 1.119 nan 8.310 nan 0.000 0.480 118 T N 0.714 115.348 114.554 0.134 0.000 2.952 118 T HA 0.678 5.023 4.350 -0.009 0.000 0.305 118 T C -1.295 173.436 174.700 0.051 0.000 1.064 118 T CA -0.224 61.938 62.100 0.104 0.000 1.008 118 T CB 1.855 70.808 68.868 0.141 0.000 1.078 118 T HN 0.941 nan 8.240 nan 0.000 0.459 119 T N 2.103 116.670 114.554 0.022 0.000 2.903 119 T HA 0.790 5.134 4.350 -0.009 0.000 0.299 119 T C -1.381 173.304 174.700 -0.025 0.000 1.093 119 T CA -0.304 61.798 62.100 0.002 0.000 1.002 119 T CB 1.316 70.187 68.868 0.005 0.000 1.127 119 T HN 0.951 nan 8.240 nan 0.000 0.488 120 A N 2.841 125.640 122.820 -0.036 0.000 2.342 120 A HA 0.783 5.098 4.320 -0.009 0.000 0.323 120 A C -0.944 176.617 177.584 -0.038 0.000 1.125 120 A CA -0.550 51.452 52.037 -0.059 0.000 0.785 120 A CB 1.323 20.262 19.000 -0.103 0.000 1.221 120 A HN 0.726 nan 8.150 nan 0.000 0.463 121 V N 3.002 122.891 119.914 -0.041 0.000 2.409 121 V HA 0.463 4.578 4.120 -0.009 0.000 0.291 121 V C -0.498 175.548 176.094 -0.080 0.000 1.020 121 V CA -0.456 61.816 62.300 -0.048 0.000 0.848 121 V CB 1.425 33.222 31.823 -0.043 0.000 0.990 121 V HN 0.637 nan 8.190 nan 0.000 0.430 122 V N 4.310 124.159 119.914 -0.109 0.000 2.409 122 V HA 0.670 4.784 4.120 -0.009 0.000 0.291 122 V C 0.199 176.182 176.094 -0.185 0.000 1.020 122 V CA -0.360 61.803 62.300 -0.230 0.000 0.848 122 V CB 1.925 33.620 31.823 -0.214 0.000 0.990 122 V HN 1.001 nan 8.190 nan 0.000 0.430 123 T N 0.881 115.309 114.554 -0.210 0.000 2.887 123 T HA 0.454 4.799 4.350 -0.009 0.000 0.288 123 T C -0.434 174.187 174.700 -0.132 0.000 1.021 123 T CA -0.804 61.217 62.100 -0.132 0.000 1.000 123 T CB 1.846 70.660 68.868 -0.090 0.000 1.034 123 T HN 0.426 nan 8.240 nan 0.000 0.467 124 N N 3.745 122.395 118.700 -0.083 0.000 2.442 124 N HA 0.315 5.049 4.740 -0.009 0.000 0.265 124 N C -1.739 173.747 175.510 -0.040 0.000 1.138 124 N CA -1.121 51.893 53.050 -0.059 0.000 0.956 124 N CB 0.763 39.227 38.487 -0.037 0.000 1.067 124 N HN 0.612 nan 8.380 nan 0.000 0.474 125 P HA 0.000 nan 4.420 nan 0.000 0.216 125 P CA 0.000 63.094 63.100 -0.010 0.000 0.800 125 P CB 0.000 31.707 31.700 0.011 0.000 0.726