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 3do4_1_E DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGELHGLT DATA SEQUENCE AEEEFVEGIY 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 0.000 175.005 174.990 0.024 0.000 1.270 10 C CA 0.000 59.027 59.018 0.015 0.000 1.963 10 C CB 0.000 27.763 27.740 0.039 0.000 2.134 11 P HA 0.267 nan 4.420 nan 0.000 0.258 11 P C -0.271 177.054 177.300 0.042 0.000 1.416 11 P CA 0.226 63.374 63.100 0.079 0.000 0.927 11 P CB 0.122 31.927 31.700 0.176 0.000 1.444 12 L N -0.379 120.801 121.223 -0.072 0.000 2.635 12 L HA 0.398 4.738 4.340 0.001 0.000 0.251 12 L C -1.341 175.481 176.870 -0.078 0.000 1.056 12 L CA -0.208 54.559 54.840 -0.122 0.000 0.936 12 L CB 0.767 42.537 42.059 -0.483 0.000 1.162 12 L HN -0.261 nan 8.230 nan 0.000 0.481 13 M N 3.245 122.835 119.600 -0.016 0.000 2.423 13 M HA 0.720 5.201 4.480 0.001 0.000 0.335 13 M C -0.735 175.525 176.300 -0.067 0.000 1.177 13 M CA -0.718 54.563 55.300 -0.032 0.000 1.038 13 M CB 2.152 34.780 32.600 0.046 0.000 1.641 13 M HN 0.210 nan 8.290 nan 0.000 0.455 14 V N 2.301 122.141 119.914 -0.124 0.000 2.540 14 V HA 0.563 4.684 4.120 0.001 0.000 0.302 14 V C -0.752 175.258 176.094 -0.139 0.000 1.035 14 V CA -0.738 61.495 62.300 -0.113 0.000 0.873 14 V CB 2.039 33.792 31.823 -0.117 0.000 0.992 14 V HN 0.788 nan 8.190 nan 0.000 0.428 15 K N 4.082 124.421 120.400 -0.102 0.000 2.471 15 K HA 0.802 5.123 4.320 0.001 0.000 0.252 15 K C -1.896 174.648 176.600 -0.094 0.000 0.938 15 K CA -0.449 55.779 56.287 -0.098 0.000 0.796 15 K CB 2.180 34.645 32.500 -0.058 0.000 1.161 15 K HN 0.438 nan 8.250 nan 0.000 0.425 16 V N 5.407 125.249 119.914 -0.120 0.000 2.604 16 V HA 0.552 4.672 4.120 0.001 0.000 0.305 16 V C -0.621 175.394 176.094 -0.132 0.000 1.043 16 V CA -0.871 61.343 62.300 -0.143 0.000 0.888 16 V CB 1.526 33.216 31.823 -0.222 0.000 0.995 16 V HN 0.715 nan 8.190 nan 0.000 0.429 17 L N 2.828 123.994 121.223 -0.095 0.000 2.354 17 L HA 0.653 4.993 4.340 0.001 0.000 0.264 17 L C -1.018 175.832 176.870 -0.035 0.000 1.008 17 L CA -0.609 54.202 54.840 -0.050 0.000 0.819 17 L CB 2.386 44.444 42.059 -0.002 0.000 1.339 17 L HN 0.593 nan 8.230 nan 0.000 0.420 18 D N 1.098 121.509 120.400 0.018 0.000 2.303 18 D HA 0.426 5.067 4.640 0.001 0.000 0.236 18 D C 0.138 176.555 176.300 0.194 0.000 1.068 18 D CA -0.374 53.707 54.000 0.134 0.000 0.830 18 D CB 2.311 43.202 40.800 0.151 0.000 1.109 18 D HN 0.603 nan 8.370 nan 0.000 0.496 19 A N 3.337 126.310 122.820 0.255 0.000 2.275 19 A HA 0.129 4.450 4.320 0.001 0.000 0.212 19 A C 1.811 179.505 177.584 0.184 0.000 1.201 19 A CA 0.091 52.235 52.037 0.178 0.000 0.843 19 A CB 0.172 19.264 19.000 0.154 0.000 0.873 19 A HN 0.470 nan 8.150 nan 0.000 0.492 20 V N -0.217 119.859 119.914 0.270 0.000 2.407 20 V HA -0.114 4.007 4.120 0.001 0.000 0.245 20 V C 2.408 178.607 176.094 0.176 0.000 1.041 20 V CA 1.899 64.344 62.300 0.242 0.000 1.040 20 V CB -0.521 31.526 31.823 0.374 0.000 0.671 20 V HN 0.544 nan 8.190 nan 0.000 0.455 21 R N -0.308 120.295 120.500 0.173 0.000 2.282 21 R HA 0.294 4.635 4.340 0.001 0.000 0.195 21 R C 1.302 177.654 176.300 0.086 0.000 0.909 21 R CA 0.604 56.772 56.100 0.113 0.000 1.039 21 R CB 0.400 30.761 30.300 0.102 0.000 1.015 21 R HN 0.519 nan 8.270 nan 0.000 0.513 22 G N 2.215 111.070 108.800 0.092 0.000 2.351 22 G HA2 -0.271 3.689 3.960 0.001 0.000 0.297 22 G HA3 -0.271 3.689 3.960 0.001 0.000 0.297 22 G C -0.301 174.630 174.900 0.052 0.000 1.054 22 G CA 0.588 45.728 45.100 0.067 0.000 1.123 22 G HN 0.407 nan 8.290 nan 0.000 0.512 23 S N -1.095 114.638 115.700 0.054 0.000 2.537 23 S HA 0.823 5.294 4.470 0.001 0.000 0.270 23 S C -2.923 171.691 174.600 0.023 0.000 1.142 23 S CA -1.475 56.747 58.200 0.038 0.000 0.870 23 S CB 3.067 66.294 63.200 0.044 0.000 1.112 23 S HN 0.153 nan 8.310 nan 0.000 0.466 24 P HA 0.258 nan 4.420 nan 0.000 0.265 24 P C -0.647 176.628 177.300 -0.042 0.000 1.187 24 P CA 0.148 63.232 63.100 -0.026 0.000 0.766 24 P CB 0.101 31.788 31.700 -0.022 0.000 0.820 25 A N 4.311 127.052 122.820 -0.131 0.000 2.309 25 A HA 0.438 4.758 4.320 0.001 0.000 0.290 25 A C 0.080 177.571 177.584 -0.154 0.000 1.206 25 A CA -0.480 51.407 52.037 -0.250 0.000 0.850 25 A CB -0.458 18.092 19.000 -0.750 0.000 1.118 25 A HN 0.483 nan 8.150 nan 0.000 0.523 26 I N 2.384 122.965 120.570 0.018 0.000 2.359 26 I HA 0.230 4.400 4.170 0.001 0.000 0.294 26 I C -0.008 176.124 176.117 0.024 0.000 0.987 26 I CA -0.357 60.946 61.300 0.005 0.000 1.225 26 I CB 1.179 39.192 38.000 0.020 0.000 1.366 26 I HN 0.816 nan 8.210 nan 0.000 0.466 27 N N 3.057 121.741 118.700 -0.026 0.000 2.783 27 N HA -0.131 4.609 4.740 0.001 0.000 0.247 27 N C -0.996 174.503 175.510 -0.018 0.000 1.089 27 N CA 0.352 53.388 53.050 -0.023 0.000 0.690 27 N CB -0.991 37.494 38.487 -0.002 0.000 0.991 27 N HN 0.226 nan 8.380 nan 0.000 0.552 28 V N 0.226 120.094 119.914 -0.078 0.000 2.432 28 V HA 0.656 4.777 4.120 0.001 0.000 0.275 28 V C 1.009 177.030 176.094 -0.122 0.000 1.043 28 V CA -0.601 61.633 62.300 -0.110 0.000 0.925 28 V CB 1.371 33.039 31.823 -0.259 0.000 0.985 28 V HN 0.405 nan 8.190 nan 0.000 0.466 29 A N 5.303 128.067 122.820 -0.095 0.000 2.450 29 A HA 0.592 4.913 4.320 0.001 0.000 0.255 29 A C -0.343 177.091 177.584 -0.250 0.000 1.096 29 A CA -0.157 51.776 52.037 -0.174 0.000 0.778 29 A CB 0.419 19.358 19.000 -0.101 0.000 1.031 29 A HN 0.710 nan 8.150 nan 0.000 0.494 30 V N 5.380 125.068 119.914 -0.377 0.000 2.409 30 V HA 0.304 4.424 4.120 0.001 0.000 0.290 30 V C -0.786 175.063 176.094 -0.408 0.000 1.017 30 V CA -0.562 61.561 62.300 -0.295 0.000 0.841 30 V CB 1.263 32.975 31.823 -0.185 0.000 1.003 30 V HN 0.923 nan 8.190 nan 0.000 0.426 31 H N 3.800 122.852 119.070 -0.030 0.000 2.595 31 H HA 0.514 5.070 4.556 0.001 0.000 0.313 31 H C -0.452 174.825 175.328 -0.086 0.000 1.023 31 H CA -0.389 55.608 56.048 -0.085 0.000 1.218 31 H CB 2.097 31.869 29.762 0.017 0.000 1.403 31 H HN 0.377 nan 8.280 nan 0.000 0.477 32 V N 4.456 124.313 119.914 -0.094 0.000 2.743 32 V HA 0.336 4.456 4.120 0.001 0.000 0.301 32 V C -0.144 175.802 176.094 -0.246 0.000 1.057 32 V CA -0.234 62.082 62.300 0.028 0.000 1.006 32 V CB 0.858 32.790 31.823 0.182 0.000 1.024 32 V HN 0.472 nan 8.190 nan 0.000 0.473 33 F N 1.503 121.563 119.950 0.184 0.000 2.664 33 F HA 0.720 5.247 4.527 0.000 0.000 0.317 33 F C 0.029 175.921 175.800 0.153 0.000 1.108 33 F CA -0.883 57.253 58.000 0.226 0.000 0.957 33 F CB 1.881 40.977 39.000 0.161 0.000 1.365 33 F HN 0.245 nan 8.300 nan 0.000 0.475 34 R N 1.141 121.865 120.500 0.372 0.000 2.744 34 R HA 0.435 4.775 4.340 0.001 0.000 0.279 34 R C -1.416 174.906 176.300 0.038 0.000 0.977 34 R CA -0.990 55.050 56.100 -0.100 0.000 0.906 34 R CB 2.390 32.494 30.300 -0.325 0.000 1.197 34 R HN 0.735 nan 8.270 nan 0.000 0.463 35 K N 2.049 122.290 120.400 -0.265 0.000 2.227 35 K HA 0.407 4.727 4.320 0.001 0.000 0.280 35 K C -0.649 175.750 176.600 -0.336 0.000 1.041 35 K CA -0.265 55.700 56.287 -0.536 0.000 0.905 35 K CB 1.389 33.284 32.500 -1.008 0.000 1.068 35 K HN 0.640 nan 8.250 nan 0.000 0.470 36 A N 3.338 125.999 122.820 -0.266 0.000 2.332 36 A HA 0.408 4.729 4.320 0.001 0.000 0.258 36 A C 1.204 178.683 177.584 -0.174 0.000 1.087 36 A CA 0.357 52.299 52.037 -0.158 0.000 0.802 36 A CB 0.473 19.411 19.000 -0.103 0.000 1.042 36 A HN 0.998 nan 8.150 nan 0.000 0.489 37 A N 0.533 123.282 122.820 -0.119 0.000 1.948 37 A HA -0.206 4.114 4.320 0.001 0.000 0.220 37 A C 1.603 179.120 177.584 -0.111 0.000 1.177 37 A CA 2.197 54.171 52.037 -0.106 0.000 0.636 37 A CB -0.578 18.380 19.000 -0.071 0.000 0.815 37 A HN 0.936 nan 8.150 nan 0.000 0.449 38 D N -2.014 118.324 120.400 -0.104 0.000 2.363 38 D HA -0.038 4.603 4.640 0.001 0.000 0.226 38 D C -0.273 175.946 176.300 -0.135 0.000 1.020 38 D CA 1.022 54.964 54.000 -0.098 0.000 0.892 38 D CB -0.294 40.464 40.800 -0.071 0.000 0.900 38 D HN 0.291 nan 8.370 nan 0.000 0.531 39 D N -0.465 119.815 120.400 -0.201 0.000 3.082 39 D HA -0.114 4.526 4.640 0.001 0.000 0.216 39 D C -0.711 175.385 176.300 -0.340 0.000 1.114 39 D CA 1.222 55.055 54.000 -0.278 0.000 0.886 39 D CB -1.482 39.202 40.800 -0.193 0.000 1.096 39 D HN 0.510 nan 8.370 nan 0.000 0.431 40 T N -3.424 110.937 114.554 -0.321 0.000 2.930 40 T HA 0.687 5.037 4.350 0.001 0.000 0.290 40 T C -0.140 174.372 174.700 -0.314 0.000 1.052 40 T CA -0.908 61.035 62.100 -0.262 0.000 1.017 40 T CB 1.138 69.955 68.868 -0.086 0.000 1.137 40 T HN 0.137 nan 8.240 nan 0.000 0.511 41 W N 1.035 122.306 121.300 -0.049 0.000 2.332 41 W HA 0.566 5.226 4.660 0.001 0.000 0.306 41 W C 0.242 176.842 176.519 0.134 0.000 1.149 41 W CA -0.428 56.908 57.345 -0.015 0.000 1.271 41 W CB 0.622 29.965 29.460 -0.195 0.000 1.243 41 W HN 0.565 nan 8.180 nan 0.000 0.459 42 E N 4.710 125.148 120.200 0.397 0.000 2.197 42 E HA 0.320 4.670 4.350 0.001 0.000 0.281 42 E C -2.137 174.745 176.600 0.470 0.000 0.995 42 E CA -2.182 54.429 56.400 0.350 0.000 0.808 42 E CB 0.726 30.546 29.700 0.199 0.000 1.093 42 E HN -0.012 nan 8.360 nan 0.000 0.394 43 P HA -0.083 nan 4.420 nan 0.000 0.266 43 P C -0.569 176.769 177.300 0.063 0.000 1.186 43 P CA 0.646 63.745 63.100 -0.002 0.000 0.767 43 P CB 0.331 32.041 31.700 0.016 0.000 0.820 44 F N 1.763 121.576 119.950 -0.228 0.000 2.764 44 F HA 0.563 5.091 4.527 0.000 0.000 0.342 44 F C -0.151 175.608 175.800 -0.067 0.000 0.873 44 F CA 0.602 58.573 58.000 -0.049 0.000 1.086 44 F CB 0.540 39.593 39.000 0.088 0.000 0.937 44 F HN 0.426 nan 8.300 nan 0.000 0.623 45 A N -0.231 122.552 122.820 -0.062 0.000 2.515 45 A HA 0.676 4.997 4.320 0.001 0.000 0.292 45 A C -1.198 176.323 177.584 -0.105 0.000 1.065 45 A CA 0.047 52.017 52.037 -0.113 0.000 0.641 45 A CB 0.813 19.795 19.000 -0.031 0.000 1.306 45 A HN 0.150 nan 8.150 nan 0.000 0.441 46 S N -1.759 113.877 115.700 -0.107 0.000 2.586 46 S HA 0.771 5.241 4.470 0.001 0.000 0.277 46 S C -0.637 173.875 174.600 -0.145 0.000 1.131 46 S CA 0.326 58.445 58.200 -0.135 0.000 0.848 46 S CB 1.617 64.779 63.200 -0.064 0.000 1.091 46 S HN 2.570 nan 8.310 nan 0.000 0.453 47 G N 2.110 110.790 108.800 -0.201 0.000 2.579 47 G HA2 0.550 4.510 3.960 0.001 0.000 0.292 47 G HA3 0.550 4.510 3.960 0.001 0.000 0.292 47 G C -2.279 172.507 174.900 -0.189 0.000 1.484 47 G CA -0.624 44.377 45.100 -0.166 0.000 0.813 47 G HN 0.621 nan 8.290 nan 0.000 0.515 48 K N 0.132 120.447 120.400 -0.141 0.000 2.267 48 K HA 0.678 4.998 4.320 0.001 0.000 0.246 48 K C 0.296 176.821 176.600 -0.125 0.000 0.954 48 K CA -0.675 55.534 56.287 -0.129 0.000 0.824 48 K CB 1.805 34.250 32.500 -0.092 0.000 1.167 48 K HN 0.714 nan 8.250 nan 0.000 0.431 49 T N -0.317 114.159 114.554 -0.130 0.000 2.870 49 T HA 0.079 4.429 4.350 0.001 0.000 0.300 49 T C 0.839 175.486 174.700 -0.088 0.000 0.989 49 T CA -0.706 61.316 62.100 -0.130 0.000 1.139 49 T CB 0.800 69.579 68.868 -0.148 0.000 0.920 49 T HN 0.637 nan 8.240 nan 0.000 0.537 50 S N 2.538 118.191 115.700 -0.079 0.000 2.906 50 S HA -0.048 4.422 4.470 0.001 0.000 0.254 50 S C 1.116 175.699 174.600 -0.029 0.000 1.432 50 S CA -0.139 58.038 58.200 -0.039 0.000 0.997 50 S CB -0.010 63.184 63.200 -0.011 0.000 0.928 50 S HN 0.826 nan 8.310 nan 0.000 0.553 51 E N 0.287 120.480 120.200 -0.011 0.000 2.250 51 E HA -0.034 4.316 4.350 0.001 0.000 0.192 51 E C 2.065 178.662 176.600 -0.005 0.000 0.986 51 E CA 0.895 57.291 56.400 -0.006 0.000 0.849 51 E CB -0.089 29.610 29.700 -0.001 0.000 0.797 51 E HN 0.796 nan 8.360 nan 0.000 0.482 52 S N -0.929 114.770 115.700 -0.001 0.000 2.603 52 S HA 0.137 4.607 4.470 0.001 0.000 0.220 52 S C 1.497 176.085 174.600 -0.020 0.000 0.967 52 S CA 0.501 58.702 58.200 0.001 0.000 0.920 52 S CB 0.443 63.657 63.200 0.023 0.000 0.773 52 S HN 0.302 nan 8.310 nan 0.000 0.529 53 G N 0.590 109.363 108.800 -0.046 0.000 2.159 53 G HA2 -0.247 3.713 3.960 0.001 0.000 0.256 53 G HA3 -0.247 3.713 3.960 0.001 0.000 0.256 53 G C -0.208 174.624 174.900 -0.113 0.000 0.977 53 G CA 0.328 45.377 45.100 -0.085 0.000 0.652 53 G HN 0.634 nan 8.290 nan 0.000 0.531 54 E N -1.138 118.995 120.200 -0.112 0.000 2.254 54 E HA 0.779 5.129 4.350 0.001 0.000 0.261 54 E C -0.568 175.820 176.600 -0.353 0.000 1.051 54 E CA -0.954 55.307 56.400 -0.231 0.000 0.902 54 E CB 1.870 31.457 29.700 -0.188 0.000 1.168 54 E HN 0.329 nan 8.360 nan 0.000 0.423 55 L N 1.620 122.486 121.223 -0.595 0.000 2.555 55 L HA 0.279 4.619 4.340 0.001 0.000 0.264 55 L C -1.489 175.015 176.870 -0.610 0.000 0.972 55 L CA -0.146 54.409 54.840 -0.476 0.000 0.876 55 L CB 0.911 42.806 42.059 -0.272 0.000 1.216 55 L HN 0.565 nan 8.230 nan 0.000 0.415 56 H N 2.915 121.949 119.070 -0.060 0.000 2.824 56 H HA 0.657 5.213 4.556 0.000 0.000 0.345 56 H C 0.322 175.612 175.328 -0.063 0.000 1.252 56 H CA -0.639 55.373 56.048 -0.059 0.000 1.246 56 H CB 1.687 31.420 29.762 -0.048 0.000 1.908 56 H HN 0.737 nan 8.280 nan 0.000 0.601 57 G N 0.695 109.543 108.800 0.080 0.000 2.359 57 G HA2 -0.221 3.739 3.960 0.001 0.000 0.298 57 G HA3 -0.221 3.739 3.960 0.001 0.000 0.298 57 G C 0.058 174.938 174.900 -0.034 0.000 1.030 57 G CA 0.907 46.013 45.100 0.010 0.000 1.149 57 G HN 0.433 nan 8.290 nan 0.000 0.512 58 L N -0.063 121.129 121.223 -0.052 0.000 2.691 58 L HA 0.516 4.856 4.340 0.001 0.000 0.185 58 L C 1.691 178.512 176.870 -0.081 0.000 1.081 58 L CA 1.598 56.393 54.840 -0.075 0.000 0.865 58 L CB -0.081 41.927 42.059 -0.086 0.000 1.370 58 L HN 0.471 nan 8.230 nan 0.000 0.488 59 T N 1.509 115.996 114.554 -0.111 0.000 2.867 59 T HA 0.482 4.833 4.350 0.001 0.000 0.297 59 T C 0.405 175.077 174.700 -0.048 0.000 0.989 59 T CA 0.127 62.150 62.100 -0.129 0.000 1.159 59 T CB 0.027 68.722 68.868 -0.288 0.000 0.928 59 T HN 0.500 nan 8.240 nan 0.000 0.538 60 A N 4.777 127.586 122.820 -0.018 0.000 2.267 60 A HA 0.429 4.749 4.320 0.001 0.000 0.271 60 A C 1.542 179.149 177.584 0.038 0.000 1.131 60 A CA -0.478 51.542 52.037 -0.027 0.000 0.818 60 A CB 0.214 19.157 19.000 -0.095 0.000 1.118 60 A HN 0.929 nan 8.150 nan 0.000 0.501 61 E N 0.590 120.804 120.200 0.024 0.000 2.031 61 E HA -0.170 4.181 4.350 0.001 0.000 0.193 61 E C 0.352 176.995 176.600 0.071 0.000 0.994 61 E CA 1.778 58.201 56.400 0.039 0.000 0.800 61 E CB -0.169 29.543 29.700 0.020 0.000 0.752 61 E HN 0.809 nan 8.360 nan 0.000 0.447 62 E N -0.104 120.144 120.200 0.080 0.000 2.876 62 E HA 0.128 4.478 4.350 0.001 0.000 0.208 62 E C 0.625 177.313 176.600 0.147 0.000 0.981 62 E CA -0.134 56.330 56.400 0.106 0.000 1.174 62 E CB 0.658 30.403 29.700 0.075 0.000 1.047 62 E HN -0.004 nan 8.360 nan 0.000 0.477 63 E N 0.060 120.368 120.200 0.181 0.000 2.452 63 E HA 0.064 4.415 4.350 0.001 0.000 0.197 63 E C -0.366 176.565 176.600 0.551 0.000 1.022 63 E CA -0.078 56.474 56.400 0.253 0.000 0.890 63 E CB 0.184 29.928 29.700 0.074 0.000 0.918 63 E HN 0.099 nan 8.360 nan 0.000 0.496 64 F N 2.597 122.743 119.950 0.327 0.000 2.509 64 F HA 0.105 4.632 4.527 0.000 0.000 0.350 64 F C 0.222 176.144 175.800 0.204 0.000 1.220 64 F CA -1.218 56.958 58.000 0.292 0.000 1.151 64 F CB -0.194 38.898 39.000 0.155 0.000 1.379 64 F HN -0.334 nan 8.300 nan 0.000 0.610 65 V N 2.311 122.311 119.914 0.144 0.000 2.850 65 V HA 0.479 4.600 4.120 0.001 0.000 0.315 65 V C 0.387 176.454 176.094 -0.046 0.000 1.064 65 V CA -1.183 61.151 62.300 0.056 0.000 0.979 65 V CB 1.447 33.347 31.823 0.128 0.000 1.039 65 V HN 0.508 nan 8.190 nan 0.000 0.452 66 E N 0.789 120.964 120.200 -0.041 0.000 2.534 66 E HA 0.402 4.752 4.350 0.001 0.000 0.264 66 E C 0.200 176.789 176.600 -0.018 0.000 0.981 66 E CA 1.546 57.930 56.400 -0.027 0.000 0.948 66 E CB 0.614 30.306 29.700 -0.014 0.000 0.934 66 E HN 1.325 nan 8.360 nan 0.000 0.459 67 G N 2.674 111.455 108.800 -0.030 0.000 2.321 67 G HA2 0.158 4.119 3.960 0.001 0.000 0.298 67 G HA3 0.158 4.119 3.960 0.001 0.000 0.298 67 G C -1.195 173.550 174.900 -0.258 0.000 1.385 67 G CA -0.910 44.061 45.100 -0.215 0.000 0.856 67 G HN 0.451 nan 8.290 nan 0.000 0.584 68 I N 1.348 121.693 120.570 -0.376 0.000 2.297 68 I HA 0.351 4.521 4.170 0.001 0.000 0.291 68 I C -0.535 175.351 176.117 -0.384 0.000 1.033 68 I CA -0.541 60.598 61.300 -0.269 0.000 1.253 68 I CB 0.665 38.574 38.000 -0.151 0.000 1.396 68 I HN 0.363 nan 8.210 nan 0.000 0.476 69 Y N 5.304 125.364 120.300 -0.399 0.000 2.403 69 Y HA 0.468 5.018 4.550 0.001 0.000 0.323 69 Y C 0.247 175.966 175.900 -0.302 0.000 1.226 69 Y CA -0.639 57.223 58.100 -0.397 0.000 1.235 69 Y CB 1.334 39.370 38.460 -0.707 0.000 1.248 69 Y HN 0.407 nan 8.280 nan 0.000 0.489 70 K N 1.212 121.594 120.400 -0.029 0.000 2.541 70 K HA 0.654 4.975 4.320 0.001 0.000 0.250 70 K C -2.262 174.392 176.600 0.090 0.000 0.950 70 K CA -0.512 55.663 56.287 -0.186 0.000 0.805 70 K CB 1.260 33.234 32.500 -0.876 0.000 1.166 70 K HN 0.505 nan 8.250 nan 0.000 0.430 71 V N 4.259 124.254 119.914 0.135 0.000 2.398 71 V HA 0.367 4.487 4.120 0.001 0.000 0.286 71 V C -0.449 175.703 176.094 0.096 0.000 1.026 71 V CA -0.483 61.910 62.300 0.156 0.000 0.868 71 V CB 1.249 33.179 31.823 0.177 0.000 0.982 71 V HN 0.882 nan 8.190 nan 0.000 0.443 72 E N 5.529 125.797 120.200 0.115 0.000 2.266 72 E HA 0.698 5.049 4.350 0.001 0.000 0.268 72 E C -1.784 174.843 176.600 0.045 0.000 0.879 72 E CA -0.761 55.680 56.400 0.069 0.000 0.762 72 E CB 2.328 32.045 29.700 0.028 0.000 1.199 72 E HN 0.615 nan 8.360 nan 0.000 0.422 73 I N 3.053 123.629 120.570 0.010 0.000 2.512 73 I HA 0.154 4.324 4.170 0.001 0.000 0.287 73 I C -1.113 175.008 176.117 0.006 0.000 1.069 73 I CA -0.824 60.452 61.300 -0.040 0.000 1.056 73 I CB 1.987 39.923 38.000 -0.106 0.000 1.229 73 I HN 0.513 nan 8.210 nan 0.000 0.429 74 D N 4.186 124.596 120.400 0.018 0.000 2.468 74 D HA 0.121 4.761 4.640 0.001 0.000 0.218 74 D C 1.196 177.547 176.300 0.086 0.000 1.155 74 D CA -0.209 53.843 54.000 0.087 0.000 0.924 74 D CB 0.952 41.814 40.800 0.104 0.000 1.029 74 D HN 0.657 nan 8.370 nan 0.000 0.515 75 T N 0.718 115.346 114.554 0.124 0.000 3.035 75 T HA -0.051 4.299 4.350 0.001 0.000 0.259 75 T C 1.726 176.617 174.700 0.319 0.000 1.078 75 T CA 0.420 62.622 62.100 0.170 0.000 1.132 75 T CB -0.066 68.925 68.868 0.206 0.000 0.900 75 T HN 0.296 nan 8.240 nan 0.000 0.480 76 K N 1.140 121.701 120.400 0.269 0.000 2.103 76 K HA -0.084 4.237 4.320 0.001 0.000 0.207 76 K C 2.378 179.106 176.600 0.214 0.000 1.048 76 K CA 1.425 57.871 56.287 0.264 0.000 0.930 76 K CB -0.240 32.360 32.500 0.167 0.000 0.716 76 K HN 0.359 nan 8.250 nan 0.000 0.444 77 S N 0.204 115.997 115.700 0.155 0.000 2.335 77 S HA -0.173 4.298 4.470 0.001 0.000 0.216 77 S C 1.436 176.075 174.600 0.065 0.000 1.032 77 S CA 1.224 59.484 58.200 0.100 0.000 1.000 77 S CB -0.706 62.542 63.200 0.080 0.000 0.928 77 S HN 0.400 nan 8.310 nan 0.000 0.434 78 Y N 1.306 121.551 120.300 -0.091 0.000 2.065 78 Y HA -0.385 4.165 4.550 0.000 0.000 0.251 78 Y C 1.984 177.712 175.900 -0.287 0.000 1.258 78 Y CA 2.081 60.024 58.100 -0.261 0.000 1.070 78 Y CB -0.943 37.266 38.460 -0.418 0.000 0.880 78 Y HN 0.345 nan 8.280 nan 0.000 0.509 79 W N 0.021 121.341 121.300 0.034 0.000 2.363 79 W HA -0.110 4.550 4.660 0.000 0.000 0.296 79 W C 2.526 179.011 176.519 -0.056 0.000 1.212 79 W CA 1.462 58.783 57.345 -0.040 0.000 1.260 79 W CB -0.342 29.168 29.460 0.083 0.000 1.131 79 W HN -0.040 nan 8.180 nan 0.000 0.530 80 K N 0.158 120.654 120.400 0.160 0.000 2.155 80 K HA -0.031 4.290 4.320 0.001 0.000 0.203 80 K C 2.124 178.733 176.600 0.016 0.000 1.052 80 K CA 1.046 57.387 56.287 0.091 0.000 0.948 80 K CB -0.458 32.092 32.500 0.084 0.000 0.728 80 K HN 0.073 nan 8.250 nan 0.000 0.448 81 A N 0.784 123.577 122.820 -0.045 0.000 2.272 81 A HA -0.098 4.222 4.320 0.001 0.000 0.213 81 A C 1.521 179.040 177.584 -0.108 0.000 1.183 81 A CA 1.169 53.153 52.037 -0.089 0.000 0.719 81 A CB -0.277 18.640 19.000 -0.138 0.000 0.771 81 A HN 0.240 nan 8.150 nan 0.000 0.484 82 L N -3.075 118.096 121.223 -0.087 0.000 3.360 82 L HA 0.304 4.644 4.340 0.001 0.000 0.303 82 L C 1.299 178.176 176.870 0.011 0.000 1.218 82 L CA 0.360 55.153 54.840 -0.079 0.000 1.059 82 L CB 0.428 42.396 42.059 -0.151 0.000 1.468 82 L HN 0.471 nan 8.230 nan 0.000 0.614 83 G N 1.558 110.377 108.800 0.031 0.000 2.141 83 G HA2 -0.253 3.707 3.960 0.001 0.000 0.242 83 G HA3 -0.253 3.707 3.960 0.001 0.000 0.242 83 G C -0.097 174.855 174.900 0.086 0.000 0.982 83 G CA -0.089 45.040 45.100 0.049 0.000 0.662 83 G HN 0.240 nan 8.290 nan 0.000 0.527 84 I N 1.299 121.953 120.570 0.139 0.000 2.362 84 I HA 0.478 4.648 4.170 0.001 0.000 0.289 84 I C 0.477 176.704 176.117 0.183 0.000 0.994 84 I CA -0.631 60.779 61.300 0.183 0.000 1.158 84 I CB 2.105 40.288 38.000 0.304 0.000 1.315 84 I HN 0.049 nan 8.210 nan 0.000 0.451 85 S N 7.942 123.718 115.700 0.128 0.000 2.400 85 S HA 0.413 4.883 4.470 0.001 0.000 0.295 85 S C -2.009 172.636 174.600 0.075 0.000 1.113 85 S CA -1.198 57.064 58.200 0.103 0.000 1.064 85 S CB 0.069 63.319 63.200 0.082 0.000 0.990 85 S HN 0.365 nan 8.310 nan 0.000 0.502 86 P HA 0.305 nan 4.420 nan 0.000 0.284 86 P C 0.419 177.517 177.300 -0.338 0.000 1.292 86 P CA -0.690 62.300 63.100 -0.183 0.000 0.800 86 P CB 0.579 32.252 31.700 -0.045 0.000 1.188 87 F N -0.193 119.313 119.950 -0.739 0.000 2.188 87 F HA 0.095 4.622 4.527 0.001 0.000 0.289 87 F C 1.043 176.590 175.800 -0.422 0.000 1.082 87 F CA 0.922 58.438 58.000 -0.807 0.000 1.282 87 F CB -0.623 37.652 39.000 -1.209 0.000 1.060 87 F HN 0.240 nan 8.300 nan 0.000 0.493 88 H N 0.444 119.421 119.070 -0.155 0.000 2.547 88 H HA 0.164 4.721 4.556 0.000 0.000 0.362 88 H C 1.273 176.498 175.328 -0.172 0.000 1.181 88 H CA 0.039 56.010 56.048 -0.129 0.000 1.376 88 H CB 0.631 30.477 29.762 0.139 0.000 1.488 88 H HN 0.061 nan 8.280 nan 0.000 0.583 89 E N 0.893 121.024 120.200 -0.115 0.000 2.076 89 E HA -0.044 4.307 4.350 0.001 0.000 0.190 89 E C 0.406 177.058 176.600 0.087 0.000 0.979 89 E CA 1.115 57.489 56.400 -0.044 0.000 0.807 89 E CB 0.235 29.886 29.700 -0.082 0.000 0.761 89 E HN 0.751 nan 8.360 nan 0.000 0.454 90 H N -2.874 116.233 119.070 0.061 0.000 2.888 90 H HA 0.646 5.202 4.556 0.000 0.000 0.267 90 H C -1.379 173.878 175.328 -0.118 0.000 1.482 90 H CA -0.787 55.258 56.048 -0.005 0.000 1.165 90 H CB 0.808 30.564 29.762 -0.009 0.000 1.866 90 H HN -0.059 nan 8.280 nan 0.000 0.599 91 A N 0.857 123.619 122.820 -0.096 0.000 2.343 91 A HA 0.520 4.840 4.320 0.001 0.000 0.308 91 A C -0.872 176.623 177.584 -0.148 0.000 1.092 91 A CA -0.698 51.031 52.037 -0.513 0.000 0.751 91 A CB 1.363 19.687 19.000 -1.127 0.000 1.203 91 A HN 0.562 nan 8.150 nan 0.000 0.452 92 E N 1.440 121.627 120.200 -0.021 0.000 2.234 92 E HA 0.518 4.868 4.350 0.001 0.000 0.266 92 E C -1.373 175.280 176.600 0.089 0.000 0.877 92 E CA -0.873 55.565 56.400 0.063 0.000 0.758 92 E CB 2.532 32.277 29.700 0.075 0.000 1.170 92 E HN 0.321 nan 8.360 nan 0.000 0.415 93 V N 2.907 122.879 119.914 0.096 0.000 2.349 93 V HA 0.217 4.337 4.120 0.001 0.000 0.284 93 V C -0.233 175.996 176.094 0.224 0.000 1.014 93 V CA -0.852 61.549 62.300 0.169 0.000 0.826 93 V CB 1.255 33.174 31.823 0.161 0.000 1.009 93 V HN 0.426 nan 8.190 nan 0.000 0.431 94 V N 6.650 126.672 119.914 0.180 0.000 2.394 94 V HA 0.708 4.828 4.120 0.001 0.000 0.282 94 V C -0.259 176.005 176.094 0.285 0.000 1.031 94 V CA -0.347 62.046 62.300 0.155 0.000 0.881 94 V CB 0.734 32.618 31.823 0.103 0.000 0.982 94 V HN 0.805 nan 8.190 nan 0.000 0.451 95 F N 1.290 121.309 119.950 0.115 0.000 2.745 95 F HA 0.792 5.320 4.527 0.001 0.000 0.316 95 F C -0.466 175.403 175.800 0.116 0.000 1.155 95 F CA -1.012 57.047 58.000 0.098 0.000 0.937 95 F CB 1.567 40.605 39.000 0.063 0.000 1.361 95 F HN 0.179 nan 8.300 nan 0.000 0.472 96 T N 1.725 116.379 114.554 0.168 0.000 2.771 96 T HA 0.741 5.092 4.350 0.001 0.000 0.281 96 T C -0.470 174.353 174.700 0.204 0.000 0.982 96 T CA -0.306 61.839 62.100 0.076 0.000 0.978 96 T CB 1.068 69.995 68.868 0.098 0.000 0.930 96 T HN 0.904 nan 8.240 nan 0.000 0.447 97 A N 3.667 126.530 122.820 0.071 0.000 2.304 97 A HA 0.671 4.991 4.320 0.001 0.000 0.323 97 A C 0.797 178.396 177.584 0.025 0.000 1.195 97 A CA -0.618 51.418 52.037 -0.003 0.000 0.826 97 A CB 0.187 18.904 19.000 -0.471 0.000 1.184 97 A HN 0.886 nan 8.150 nan 0.000 0.496 98 N N 0.844 119.663 118.700 0.198 0.000 2.850 98 N HA -0.218 4.522 4.740 0.001 0.000 0.249 98 N C 0.547 176.099 175.510 0.069 0.000 1.060 98 N CA 1.395 54.507 53.050 0.103 0.000 0.825 98 N CB -1.013 37.436 38.487 -0.063 0.000 1.132 98 N HN 1.007 nan 8.380 nan 0.000 0.564 99 D N 0.314 120.768 120.400 0.091 0.000 2.228 99 D HA -0.125 4.515 4.640 0.001 0.000 0.203 99 D C 1.371 177.699 176.300 0.048 0.000 0.988 99 D CA 1.954 55.989 54.000 0.058 0.000 0.864 99 D CB -0.413 40.424 40.800 0.060 0.000 0.928 99 D HN 0.426 nan 8.370 nan 0.000 0.469 100 S N -1.794 113.940 115.700 0.058 0.000 2.582 100 S HA 0.573 5.044 4.470 0.001 0.000 0.234 100 S C 0.962 175.580 174.600 0.030 0.000 0.961 100 S CA -0.068 58.156 58.200 0.039 0.000 0.953 100 S CB -0.110 63.113 63.200 0.037 0.000 0.800 100 S HN 0.769 nan 8.310 nan 0.000 0.471 101 G N 2.039 110.858 108.800 0.033 0.000 2.428 101 G HA2 -0.034 3.926 3.960 0.001 0.000 0.202 101 G HA3 -0.034 3.926 3.960 0.001 0.000 0.202 101 G C -3.197 171.725 174.900 0.037 0.000 1.247 101 G CA -0.591 44.526 45.100 0.028 0.000 1.020 101 G HN 0.309 nan 8.290 nan 0.000 0.529 102 P HA 0.357 nan 4.420 nan 0.000 0.269 102 P C -0.314 177.000 177.300 0.023 0.000 1.263 102 P CA 0.467 63.597 63.100 0.050 0.000 0.813 102 P CB 0.155 31.883 31.700 0.046 0.000 0.868 103 R N 2.819 123.329 120.500 0.017 0.000 2.807 103 R HA 0.552 4.893 4.340 0.001 0.000 0.276 103 R C 0.035 176.247 176.300 -0.148 0.000 0.979 103 R CA -1.113 54.913 56.100 -0.124 0.000 0.928 103 R CB 1.895 32.026 30.300 -0.282 0.000 1.191 103 R HN 0.282 nan 8.270 nan 0.000 0.471 104 R N 1.730 122.102 120.500 -0.212 0.000 2.297 104 R HA 0.302 4.642 4.340 0.001 0.000 0.308 104 R C -0.951 175.186 176.300 -0.270 0.000 1.029 104 R CA -0.353 55.673 56.100 -0.124 0.000 0.929 104 R CB 0.471 30.738 30.300 -0.055 0.000 1.046 104 R HN 0.573 nan 8.270 nan 0.000 0.461 105 Y N 0.216 120.538 120.300 0.035 0.000 2.326 105 Y HA 0.287 4.837 4.550 0.000 0.000 0.329 105 Y C 0.194 176.054 175.900 -0.066 0.000 0.973 105 Y CA -0.579 57.503 58.100 -0.029 0.000 1.162 105 Y CB 2.152 40.594 38.460 -0.030 0.000 1.147 105 Y HN 0.358 nan 8.280 nan 0.000 0.456 106 T N 5.164 119.753 114.554 0.058 0.000 2.794 106 T HA 0.598 4.949 4.350 0.001 0.000 0.280 106 T C -0.332 174.354 174.700 -0.022 0.000 0.987 106 T CA -0.519 61.588 62.100 0.011 0.000 0.993 106 T CB 0.786 69.655 68.868 0.002 0.000 0.939 106 T HN 0.417 nan 8.240 nan 0.000 0.449 107 I N 2.721 123.263 120.570 -0.046 0.000 2.411 107 I HA 0.515 4.685 4.170 0.001 0.000 0.284 107 I C 0.012 176.102 176.117 -0.046 0.000 1.012 107 I CA -0.944 60.317 61.300 -0.065 0.000 1.119 107 I CB 1.290 39.235 38.000 -0.091 0.000 1.261 107 I HN 0.676 nan 8.210 nan 0.000 0.448 108 A N 5.484 128.286 122.820 -0.029 0.000 2.305 108 A HA 0.894 5.214 4.320 0.001 0.000 0.322 108 A C -0.320 177.260 177.584 -0.007 0.000 1.187 108 A CA -0.376 51.648 52.037 -0.023 0.000 0.825 108 A CB 1.149 20.143 19.000 -0.010 0.000 1.164 108 A HN 0.758 nan 8.150 nan 0.000 0.498 109 A N 1.710 124.520 122.820 -0.018 0.000 2.365 109 A HA 0.718 5.038 4.320 0.001 0.000 0.318 109 A C -1.128 176.465 177.584 0.015 0.000 1.091 109 A CA -0.468 51.576 52.037 0.010 0.000 0.763 109 A CB 1.154 20.128 19.000 -0.042 0.000 1.248 109 A HN 1.484 nan 8.150 nan 0.000 0.442 110 L N 2.524 123.790 121.223 0.071 0.000 2.341 110 L HA 0.776 5.116 4.340 0.001 0.000 0.278 110 L C -1.265 175.693 176.870 0.146 0.000 1.005 110 L CA -0.335 54.553 54.840 0.081 0.000 0.818 110 L CB 1.227 43.332 42.059 0.077 0.000 1.259 110 L HN 0.627 nan 8.230 nan 0.000 0.418 111 L N 3.707 125.045 121.223 0.193 0.000 2.362 111 L HA 0.767 5.107 4.340 0.001 0.000 0.271 111 L C -0.143 177.030 176.870 0.505 0.000 1.002 111 L CA -0.509 54.545 54.840 0.356 0.000 0.818 111 L CB 1.988 44.291 42.059 0.406 0.000 1.298 111 L HN 0.610 nan 8.230 nan 0.000 0.420 112 S N 0.757 116.682 115.700 0.374 0.000 2.588 112 S HA 0.479 4.949 4.470 0.001 0.000 0.275 112 S C -2.139 172.227 174.600 -0.389 0.000 1.130 112 S CA -1.038 57.207 58.200 0.076 0.000 0.855 112 S CB 2.297 65.543 63.200 0.077 0.000 1.116 112 S HN 0.315 nan 8.310 nan 0.000 0.472 113 P HA -0.114 nan 4.420 nan 0.000 0.217 113 P C 0.053 177.166 177.300 -0.311 0.000 1.158 113 P CA 1.639 64.176 63.100 -0.939 0.000 0.887 113 P CB 0.048 31.495 31.700 -0.422 0.000 0.792 114 Y N -1.847 118.373 120.300 -0.133 0.000 2.658 114 Y HA 0.482 5.032 4.550 0.001 0.000 0.276 114 Y C 0.563 176.530 175.900 0.112 0.000 1.167 114 Y CA -0.048 58.066 58.100 0.024 0.000 1.230 114 Y CB 0.426 38.833 38.460 -0.089 0.000 1.144 114 Y HN -0.163 nan 8.280 nan 0.000 0.529 115 S N 0.192 116.056 115.700 0.273 0.000 2.578 115 S HA 0.545 5.015 4.470 0.001 0.000 0.285 115 S C -1.773 172.909 174.600 0.136 0.000 1.126 115 S CA -0.608 57.699 58.200 0.178 0.000 0.878 115 S CB 0.312 63.560 63.200 0.080 0.000 1.091 115 S HN 0.219 nan 8.310 nan 0.000 0.450 116 Y N 0.396 120.660 120.300 -0.061 0.000 2.625 116 Y HA 0.883 5.433 4.550 0.000 0.000 0.338 116 Y C -0.645 175.230 175.900 -0.041 0.000 1.123 116 Y CA -0.890 57.172 58.100 -0.064 0.000 1.046 116 Y CB 1.213 39.588 38.460 -0.142 0.000 1.299 116 Y HN 0.619 nan 8.280 nan 0.000 0.464 117 S N 0.579 116.379 115.700 0.167 0.000 2.549 117 S HA 0.774 5.244 4.470 0.001 0.000 0.280 117 S C -1.526 173.182 174.600 0.181 0.000 1.109 117 S CA -0.279 57.971 58.200 0.083 0.000 0.905 117 S CB 1.871 65.103 63.200 0.053 0.000 1.081 117 S HN 1.052 nan 8.310 nan 0.000 0.477 118 T N 2.161 116.792 114.554 0.129 0.000 2.993 118 T HA 0.683 5.034 4.350 0.001 0.000 0.312 118 T C -1.503 173.230 174.700 0.056 0.000 1.115 118 T CA -0.197 61.970 62.100 0.110 0.000 1.027 118 T CB 1.544 70.514 68.868 0.170 0.000 1.116 118 T HN 0.607 nan 8.240 nan 0.000 0.464 119 T N 2.662 117.233 114.554 0.029 0.000 2.903 119 T HA 0.810 5.160 4.350 0.001 0.000 0.299 119 T C -1.074 173.619 174.700 -0.011 0.000 1.093 119 T CA -0.674 61.432 62.100 0.011 0.000 1.002 119 T CB 1.683 70.558 68.868 0.010 0.000 1.127 119 T HN 0.893 nan 8.240 nan 0.000 0.488 120 A N 1.824 124.633 122.820 -0.017 0.000 2.319 120 A HA 0.732 5.052 4.320 0.001 0.000 0.310 120 A C -0.733 176.840 177.584 -0.018 0.000 1.152 120 A CA -0.609 51.406 52.037 -0.038 0.000 0.783 120 A CB 0.935 19.898 19.000 -0.061 0.000 1.184 120 A HN 0.656 nan 8.150 nan 0.000 0.474 121 V N 3.794 123.697 119.914 -0.019 0.000 2.333 121 V HA 0.316 4.436 4.120 0.001 0.000 0.274 121 V C -0.213 175.855 176.094 -0.043 0.000 1.028 121 V CA -0.368 61.918 62.300 -0.023 0.000 0.851 121 V CB 1.187 32.998 31.823 -0.020 0.000 1.000 121 V HN 0.616 nan 8.190 nan 0.000 0.456 122 V N 4.751 124.625 119.914 -0.068 0.000 2.350 122 V HA 0.548 4.669 4.120 0.001 0.000 0.276 122 V C 0.402 176.411 176.094 -0.142 0.000 1.028 122 V CA -0.371 61.827 62.300 -0.171 0.000 0.860 122 V CB 1.534 33.252 31.823 -0.174 0.000 0.990 122 V HN 0.965 nan 8.190 nan 0.000 0.453 123 T N 1.124 115.582 114.554 -0.160 0.000 2.812 123 T HA 0.392 4.742 4.350 0.001 0.000 0.282 123 T C -0.238 174.392 174.700 -0.118 0.000 0.990 123 T CA -0.791 61.244 62.100 -0.108 0.000 0.960 123 T CB 1.372 70.200 68.868 -0.067 0.000 0.948 123 T HN 0.456 nan 8.240 nan 0.000 0.438 124 N N 4.196 122.844 118.700 -0.087 0.000 2.458 124 N HA 0.211 4.951 4.740 0.001 0.000 0.258 124 N C -1.698 173.788 175.510 -0.041 0.000 1.219 124 N CA -0.532 52.481 53.050 -0.063 0.000 0.902 124 N CB 0.597 39.060 38.487 -0.041 0.000 1.076 124 N HN 0.638 nan 8.380 nan 0.000 0.455 125 P HA 0.000 nan 4.420 nan 0.000 0.216 125 P CA 0.000 63.091 63.100 -0.014 0.000 0.800 125 P CB 0.000 31.699 31.700 -0.002 0.000 0.726