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 1e3f_1_A DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGELHGLT DATA SEQUENCE TEEEFVEGIY KVEIDTKSYW KALGISPFHE HAEVVFTAND SGPRRYTIAA DATA SEQUENCE LLSPYSYSTT AVVTNP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 10 C HA 0.000 nan 4.460 nan 0.000 0.325 10 C C 0.000 175.026 174.990 0.060 0.000 1.270 10 C CA 0.000 59.043 59.018 0.042 0.000 1.963 10 C CB 0.000 27.762 27.740 0.036 0.000 2.134 11 P HA 0.159 nan 4.420 nan 0.000 0.245 11 P C -0.082 177.289 177.300 0.119 0.000 1.206 11 P CA 0.698 63.891 63.100 0.155 0.000 0.781 11 P CB 0.368 32.258 31.700 0.317 0.000 0.994 12 L N 0.271 121.449 121.223 -0.074 0.000 2.441 12 L HA 0.520 4.861 4.340 0.001 0.000 0.270 12 L C -1.096 175.725 176.870 -0.082 0.000 0.973 12 L CA -0.780 53.977 54.840 -0.138 0.000 0.842 12 L CB 1.591 43.342 42.059 -0.514 0.000 1.239 12 L HN -0.248 nan 8.230 nan 0.000 0.406 13 M N 4.747 124.323 119.600 -0.039 0.000 2.530 13 M HA 0.718 5.198 4.480 0.001 0.000 0.307 13 M C -1.240 174.989 176.300 -0.117 0.000 1.161 13 M CA -0.837 54.404 55.300 -0.098 0.000 0.903 13 M CB 2.552 35.133 32.600 -0.032 0.000 1.711 13 M HN 0.254 nan 8.290 nan 0.000 0.451 14 V N 1.882 121.684 119.914 -0.186 0.000 2.656 14 V HA 0.663 4.784 4.120 0.001 0.000 0.307 14 V C -0.847 175.140 176.094 -0.179 0.000 1.051 14 V CA -0.729 61.482 62.300 -0.149 0.000 0.893 14 V CB 2.118 33.862 31.823 -0.133 0.000 0.999 14 V HN 0.722 nan 8.190 nan 0.000 0.426 15 K N 3.566 123.888 120.400 -0.129 0.000 2.426 15 K HA 0.755 5.076 4.320 0.001 0.000 0.254 15 K C -1.633 174.903 176.600 -0.106 0.000 0.936 15 K CA -0.442 55.776 56.287 -0.116 0.000 0.801 15 K CB 1.908 34.362 32.500 -0.077 0.000 1.139 15 K HN 0.426 nan 8.250 nan 0.000 0.424 16 V N 5.564 125.401 119.914 -0.129 0.000 2.588 16 V HA 0.558 4.679 4.120 0.001 0.000 0.304 16 V C -0.544 175.462 176.094 -0.147 0.000 1.042 16 V CA -0.861 61.346 62.300 -0.154 0.000 0.877 16 V CB 1.422 33.102 31.823 -0.239 0.000 0.996 16 V HN 0.663 nan 8.190 nan 0.000 0.425 17 L N 2.933 124.092 121.223 -0.107 0.000 2.341 17 L HA 0.643 4.984 4.340 0.001 0.000 0.267 17 L C -0.736 176.108 176.870 -0.044 0.000 1.009 17 L CA -0.597 54.206 54.840 -0.062 0.000 0.819 17 L CB 2.302 44.356 42.059 -0.009 0.000 1.323 17 L HN 0.575 nan 8.230 nan 0.000 0.425 18 D N 1.247 121.651 120.400 0.008 0.000 2.373 18 D HA 0.335 4.976 4.640 0.001 0.000 0.227 18 D C 0.436 176.851 176.300 0.193 0.000 1.091 18 D CA -0.300 53.774 54.000 0.124 0.000 0.840 18 D CB 2.180 43.070 40.800 0.150 0.000 1.060 18 D HN 0.610 nan 8.370 nan 0.000 0.502 19 A N 3.360 126.332 122.820 0.254 0.000 2.167 19 A HA 0.014 4.335 4.320 0.001 0.000 0.214 19 A C 1.907 179.610 177.584 0.198 0.000 1.151 19 A CA 0.467 52.621 52.037 0.195 0.000 0.735 19 A CB 0.132 19.237 19.000 0.175 0.000 0.802 19 A HN 0.488 nan 8.150 nan 0.000 0.467 20 V N -0.255 119.833 119.914 0.290 0.000 2.446 20 V HA -0.101 4.020 4.120 0.001 0.000 0.244 20 V C 2.307 178.510 176.094 0.182 0.000 1.039 20 V CA 1.741 64.181 62.300 0.234 0.000 1.045 20 V CB -0.536 31.477 31.823 0.317 0.000 0.681 20 V HN 0.548 nan 8.190 nan 0.000 0.459 21 R N 0.109 120.728 120.500 0.198 0.000 2.334 21 R HA 0.311 4.652 4.340 0.001 0.000 0.212 21 R C 1.294 177.655 176.300 0.102 0.000 0.897 21 R CA 0.627 56.809 56.100 0.136 0.000 1.056 21 R CB 0.394 30.777 30.300 0.137 0.000 1.046 21 R HN 0.495 nan 8.270 nan 0.000 0.513 22 G N 2.426 111.289 108.800 0.105 0.000 2.351 22 G HA2 -0.277 3.683 3.960 0.001 0.000 0.297 22 G HA3 -0.277 3.683 3.960 0.001 0.000 0.297 22 G C -0.159 174.778 174.900 0.061 0.000 1.054 22 G CA 0.557 45.702 45.100 0.075 0.000 1.123 22 G HN 0.466 nan 8.290 nan 0.000 0.512 23 S N -1.216 114.523 115.700 0.064 0.000 2.615 23 S HA 0.875 5.346 4.470 0.001 0.000 0.269 23 S C -3.114 171.502 174.600 0.027 0.000 1.161 23 S CA -1.000 57.228 58.200 0.045 0.000 0.817 23 S CB 3.015 66.248 63.200 0.054 0.000 1.131 23 S HN 0.342 nan 8.310 nan 0.000 0.467 24 P HA 0.364 nan 4.420 nan 0.000 0.271 24 P C -0.779 176.494 177.300 -0.045 0.000 1.218 24 P CA -0.097 62.987 63.100 -0.027 0.000 0.780 24 P CB 0.495 32.182 31.700 -0.021 0.000 0.901 25 A N 4.656 127.386 122.820 -0.149 0.000 2.343 25 A HA 0.397 4.718 4.320 0.001 0.000 0.305 25 A C 0.454 177.922 177.584 -0.193 0.000 1.308 25 A CA -0.576 51.272 52.037 -0.315 0.000 0.949 25 A CB -0.856 17.689 19.000 -0.758 0.000 1.148 25 A HN 0.454 nan 8.150 nan 0.000 0.545 26 I N 2.232 122.803 120.570 0.001 0.000 2.440 26 I HA 0.187 4.358 4.170 0.001 0.000 0.294 26 I C 0.203 176.347 176.117 0.045 0.000 0.995 26 I CA -0.453 60.856 61.300 0.015 0.000 1.306 26 I CB 0.674 38.696 38.000 0.037 0.000 1.407 26 I HN 0.712 nan 8.210 nan 0.000 0.501 27 N N 2.382 121.079 118.700 -0.006 0.000 2.754 27 N HA -0.133 4.608 4.740 0.001 0.000 0.248 27 N C -0.783 174.727 175.510 -0.001 0.000 1.093 27 N CA 0.365 53.413 53.050 -0.003 0.000 0.699 27 N CB -1.283 37.214 38.487 0.016 0.000 1.016 27 N HN 0.283 nan 8.380 nan 0.000 0.552 28 V N 0.441 120.319 119.914 -0.060 0.000 2.461 28 V HA 0.540 4.661 4.120 0.001 0.000 0.275 28 V C 1.112 177.152 176.094 -0.089 0.000 1.047 28 V CA -0.703 61.542 62.300 -0.092 0.000 0.955 28 V CB 1.415 33.092 31.823 -0.244 0.000 0.988 28 V HN 0.396 nan 8.190 nan 0.000 0.471 29 A N 5.476 128.265 122.820 -0.052 0.000 2.440 29 A HA 0.603 4.924 4.320 0.001 0.000 0.251 29 A C -0.354 177.175 177.584 -0.092 0.000 1.089 29 A CA -0.165 51.828 52.037 -0.073 0.000 0.779 29 A CB 0.382 19.389 19.000 0.011 0.000 1.022 29 A HN 0.722 nan 8.150 nan 0.000 0.492 30 V N 4.051 123.846 119.914 -0.199 0.000 2.577 30 V HA 0.359 4.480 4.120 0.001 0.000 0.303 30 V C -0.921 174.989 176.094 -0.307 0.000 1.042 30 V CA -0.479 61.720 62.300 -0.169 0.000 0.872 30 V CB 1.530 33.262 31.823 -0.152 0.000 0.998 30 V HN 1.007 nan 8.190 nan 0.000 0.423 31 H N 2.068 121.060 119.070 -0.131 0.000 2.495 31 H HA 0.758 5.315 4.556 0.001 0.000 0.348 31 H C -0.631 174.497 175.328 -0.334 0.000 1.113 31 H CA -0.530 55.356 56.048 -0.271 0.000 1.195 31 H CB 2.134 31.732 29.762 -0.273 0.000 1.521 31 H HN 0.457 nan 8.280 nan 0.000 0.509 32 V N 4.290 124.014 119.914 -0.318 0.000 2.555 32 V HA 0.435 4.555 4.120 0.001 0.000 0.302 32 V C -0.778 175.130 176.094 -0.309 0.000 1.038 32 V CA -0.684 61.534 62.300 -0.136 0.000 0.887 32 V CB 0.954 32.843 31.823 0.110 0.000 0.991 32 V HN 0.548 nan 8.190 nan 0.000 0.434 33 F N 2.432 122.473 119.950 0.152 0.000 2.603 33 F HA 0.739 5.267 4.527 0.001 0.000 0.317 33 F C 0.075 176.008 175.800 0.222 0.000 1.066 33 F CA -0.839 57.292 58.000 0.219 0.000 0.941 33 F CB 1.997 41.080 39.000 0.138 0.000 1.291 33 F HN 0.306 nan 8.300 nan 0.000 0.472 34 R N 1.793 122.520 120.500 0.378 0.000 2.561 34 R HA 0.375 4.715 4.340 0.001 0.000 0.297 34 R C -1.059 175.213 176.300 -0.047 0.000 0.969 34 R CA -0.840 55.185 56.100 -0.125 0.000 0.879 34 R CB 1.590 31.625 30.300 -0.442 0.000 1.178 34 R HN 0.707 nan 8.270 nan 0.000 0.445 35 K N 2.470 122.661 120.400 -0.347 0.000 2.416 35 K HA 0.193 4.514 4.320 0.001 0.000 0.283 35 K C -0.375 175.998 176.600 -0.379 0.000 1.037 35 K CA 0.074 55.965 56.287 -0.660 0.000 0.995 35 K CB 1.041 33.015 32.500 -0.876 0.000 0.938 35 K HN 0.657 nan 8.250 nan 0.000 0.475 36 A N 2.889 125.522 122.820 -0.312 0.000 2.239 36 A HA 0.499 4.820 4.320 0.001 0.000 0.303 36 A C 1.081 178.551 177.584 -0.189 0.000 1.114 36 A CA 0.295 52.220 52.037 -0.187 0.000 0.871 36 A CB 0.591 19.520 19.000 -0.118 0.000 1.201 36 A HN 0.859 nan 8.150 nan 0.000 0.506 37 A N -0.893 121.850 122.820 -0.127 0.000 1.908 37 A HA 0.052 4.373 4.320 0.001 0.000 0.218 37 A C 1.690 179.203 177.584 -0.119 0.000 1.181 37 A CA 2.483 54.454 52.037 -0.111 0.000 0.627 37 A CB -1.542 17.413 19.000 -0.075 0.000 0.818 37 A HN 1.224 nan 8.150 nan 0.000 0.445 38 D N -1.089 119.243 120.400 -0.114 0.000 2.358 38 D HA 0.242 4.882 4.640 0.001 0.000 0.241 38 D C 0.474 176.681 176.300 -0.154 0.000 1.094 38 D CA 0.813 54.747 54.000 -0.110 0.000 0.907 38 D CB -0.756 39.995 40.800 -0.083 0.000 0.893 38 D HN 0.427 nan 8.370 nan 0.000 0.528 39 D N -0.481 119.789 120.400 -0.218 0.000 3.077 39 D HA -0.146 4.495 4.640 0.001 0.000 0.217 39 D C 0.684 176.732 176.300 -0.419 0.000 1.162 39 D CA 1.710 55.520 54.000 -0.317 0.000 0.943 39 D CB -2.150 38.512 40.800 -0.230 0.000 1.122 39 D HN 0.755 nan 8.370 nan 0.000 0.413 40 T N -3.203 111.151 114.554 -0.333 0.000 2.922 40 T HA 0.498 4.849 4.350 0.001 0.000 0.285 40 T C 0.189 174.672 174.700 -0.361 0.000 1.005 40 T CA -0.772 61.154 62.100 -0.290 0.000 1.061 40 T CB 1.110 69.909 68.868 -0.116 0.000 1.007 40 T HN 0.132 nan 8.240 nan 0.000 0.502 41 W N 0.619 121.873 121.300 -0.076 0.000 2.387 41 W HA 0.513 5.174 4.660 0.001 0.000 0.310 41 W C 0.751 177.318 176.519 0.080 0.000 1.181 41 W CA -0.455 56.860 57.345 -0.049 0.000 1.333 41 W CB -0.058 29.263 29.460 -0.231 0.000 1.286 41 W HN 1.008 nan 8.180 nan 0.000 0.455 42 E N 4.642 125.043 120.200 0.336 0.000 2.197 42 E HA 0.365 4.716 4.350 0.001 0.000 0.281 42 E C -2.679 174.180 176.600 0.432 0.000 0.995 42 E CA -2.585 53.996 56.400 0.302 0.000 0.808 42 E CB 0.487 30.287 29.700 0.167 0.000 1.093 42 E HN 0.205 nan 8.360 nan 0.000 0.394 43 P HA 0.105 nan 4.420 nan 0.000 0.263 43 P C -0.321 177.076 177.300 0.161 0.000 1.195 43 P CA 0.210 63.416 63.100 0.177 0.000 0.762 43 P CB 0.287 32.056 31.700 0.115 0.000 0.799 44 F N 3.940 123.853 119.950 -0.061 0.000 2.514 44 F HA 0.562 5.090 4.527 0.002 0.000 0.281 44 F C 0.366 176.143 175.800 -0.038 0.000 1.060 44 F CA 0.624 58.636 58.000 0.021 0.000 1.397 44 F CB 0.465 39.556 39.000 0.151 0.000 1.129 44 F HN 0.379 nan 8.300 nan 0.000 0.620 45 A N -0.460 122.302 122.820 -0.096 0.000 2.549 45 A HA 0.601 4.921 4.320 0.001 0.000 0.291 45 A C -1.144 176.327 177.584 -0.187 0.000 1.034 45 A CA -0.023 51.899 52.037 -0.193 0.000 0.655 45 A CB 0.302 19.174 19.000 -0.214 0.000 1.299 45 A HN 0.523 nan 8.150 nan 0.000 0.427 46 S N -0.771 114.799 115.700 -0.216 0.000 2.588 46 S HA 0.982 5.453 4.470 0.001 0.000 0.269 46 S C -0.208 174.234 174.600 -0.263 0.000 1.157 46 S CA 0.014 58.023 58.200 -0.318 0.000 0.824 46 S CB 1.203 64.112 63.200 -0.486 0.000 1.126 46 S HN 2.697 nan 8.310 nan 0.000 0.464 47 G N 0.433 109.058 108.800 -0.293 0.000 2.488 47 G HA2 0.590 4.551 3.960 0.001 0.000 0.301 47 G HA3 0.590 4.551 3.960 0.001 0.000 0.301 47 G C -2.331 172.455 174.900 -0.191 0.000 1.339 47 G CA -0.851 44.127 45.100 -0.202 0.000 0.803 47 G HN 0.612 nan 8.290 nan 0.000 0.482 48 K N 0.801 121.120 120.400 -0.135 0.000 2.371 48 K HA 0.607 4.928 4.320 0.001 0.000 0.251 48 K C 0.109 176.648 176.600 -0.102 0.000 0.934 48 K CA -0.528 55.693 56.287 -0.110 0.000 0.798 48 K CB 1.828 34.281 32.500 -0.077 0.000 1.204 48 K HN 0.892 nan 8.250 nan 0.000 0.427 49 T N -1.173 113.317 114.554 -0.107 0.000 2.918 49 T HA 0.171 4.522 4.350 0.001 0.000 0.302 49 T C 0.952 175.610 174.700 -0.070 0.000 1.045 49 T CA -0.542 61.493 62.100 -0.109 0.000 1.114 49 T CB 0.658 69.445 68.868 -0.134 0.000 0.965 49 T HN 0.539 nan 8.240 nan 0.000 0.540 50 S N 1.103 116.770 115.700 -0.055 0.000 2.598 50 S HA 0.487 4.957 4.470 0.001 0.000 0.267 50 S C 1.819 176.407 174.600 -0.020 0.000 1.189 50 S CA -0.112 58.074 58.200 -0.024 0.000 1.010 50 S CB -0.471 62.731 63.200 0.003 0.000 1.084 50 S HN 1.048 nan 8.310 nan 0.000 0.541 51 E N 0.002 120.199 120.200 -0.006 0.000 2.338 51 E HA -0.026 4.325 4.350 0.001 0.000 0.197 51 E C 1.885 178.484 176.600 -0.002 0.000 1.007 51 E CA 1.320 57.719 56.400 -0.001 0.000 0.849 51 E CB -1.036 28.665 29.700 0.003 0.000 0.774 51 E HN 0.840 nan 8.360 nan 0.000 0.506 52 S N -2.024 113.676 115.700 -0.001 0.000 2.577 52 S HA 0.432 4.903 4.470 0.001 0.000 0.219 52 S C 1.859 176.448 174.600 -0.019 0.000 0.962 52 S CA 0.793 58.994 58.200 0.001 0.000 0.921 52 S CB 0.048 63.260 63.200 0.021 0.000 0.789 52 S HN 1.564 nan 8.310 nan 0.000 0.497 53 G N 0.688 109.463 108.800 -0.042 0.000 2.153 53 G HA2 -0.244 3.717 3.960 0.001 0.000 0.252 53 G HA3 -0.244 3.717 3.960 0.001 0.000 0.252 53 G C -0.305 174.532 174.900 -0.106 0.000 0.994 53 G CA 0.286 45.336 45.100 -0.083 0.000 0.698 53 G HN 0.623 nan 8.290 nan 0.000 0.521 54 E N -1.137 119.006 120.200 -0.096 0.000 2.221 54 E HA 0.731 5.082 4.350 0.001 0.000 0.268 54 E C -0.783 175.659 176.600 -0.264 0.000 0.933 54 E CA -1.075 55.211 56.400 -0.190 0.000 0.809 54 E CB 2.166 31.804 29.700 -0.103 0.000 1.190 54 E HN 0.206 nan 8.360 nan 0.000 0.406 55 L N 2.965 123.922 121.223 -0.442 0.000 2.441 55 L HA 0.348 4.689 4.340 0.001 0.000 0.270 55 L C -1.436 175.139 176.870 -0.492 0.000 0.973 55 L CA -0.228 54.405 54.840 -0.344 0.000 0.842 55 L CB 0.855 42.781 42.059 -0.222 0.000 1.239 55 L HN 0.593 nan 8.230 nan 0.000 0.406 56 H N 2.962 121.995 119.070 -0.062 0.000 2.812 56 H HA 0.593 5.149 4.556 0.001 0.000 0.355 56 H C 0.586 175.874 175.328 -0.065 0.000 1.207 56 H CA -0.423 55.590 56.048 -0.058 0.000 1.217 56 H CB 1.888 31.623 29.762 -0.045 0.000 1.874 56 H HN 0.731 nan 8.280 nan 0.000 0.581 57 G N 0.608 109.456 108.800 0.081 0.000 2.179 57 G HA2 -0.268 3.693 3.960 0.001 0.000 0.257 57 G HA3 -0.268 3.693 3.960 0.001 0.000 0.257 57 G C 0.954 175.827 174.900 -0.045 0.000 1.010 57 G CA 0.655 45.760 45.100 0.008 0.000 0.736 57 G HN 0.504 nan 8.290 nan 0.000 0.513 58 L N -1.249 119.933 121.223 -0.069 0.000 2.141 58 L HA 0.198 4.539 4.340 0.001 0.000 0.209 58 L C 1.707 178.499 176.870 -0.131 0.000 1.094 58 L CA 1.873 56.648 54.840 -0.108 0.000 0.763 58 L CB 0.002 41.992 42.059 -0.115 0.000 0.908 58 L HN 0.498 nan 8.230 nan 0.000 0.437 59 T N -2.344 112.148 114.554 -0.104 0.000 2.648 59 T HA 0.385 4.736 4.350 0.001 0.000 0.304 59 T C -1.032 173.662 174.700 -0.010 0.000 1.312 59 T CA -0.102 61.950 62.100 -0.080 0.000 1.023 59 T CB 1.544 70.414 68.868 0.003 0.000 1.612 59 T HN 0.143 nan 8.240 nan 0.000 0.487 60 T N -1.596 112.996 114.554 0.064 0.000 2.907 60 T HA 0.741 5.092 4.350 0.001 0.000 0.290 60 T C 1.291 176.104 174.700 0.189 0.000 1.066 60 T CA 0.355 62.511 62.100 0.094 0.000 1.012 60 T CB 1.000 69.907 68.868 0.066 0.000 1.184 60 T HN 0.763 nan 8.240 nan 0.000 0.522 61 E N -0.097 120.203 120.200 0.168 0.000 2.153 61 E HA -0.002 4.349 4.350 0.001 0.000 0.194 61 E C 2.213 178.926 176.600 0.188 0.000 0.988 61 E CA 2.108 58.629 56.400 0.202 0.000 0.811 61 E CB -1.642 28.140 29.700 0.137 0.000 0.746 61 E HN 0.979 nan 8.360 nan 0.000 0.466 62 E N 0.514 120.802 120.200 0.146 0.000 2.072 62 E HA -0.140 4.210 4.350 0.001 0.000 0.190 62 E C 1.878 178.580 176.600 0.169 0.000 0.982 62 E CA 1.384 57.860 56.400 0.126 0.000 0.803 62 E CB -0.445 29.307 29.700 0.086 0.000 0.755 62 E HN 0.765 nan 8.360 nan 0.000 0.453 63 E N -1.613 118.712 120.200 0.209 0.000 2.170 63 E HA -0.014 4.337 4.350 0.001 0.000 0.191 63 E C 0.150 177.069 176.600 0.532 0.000 0.981 63 E CA -0.069 56.499 56.400 0.280 0.000 0.830 63 E CB -0.044 29.752 29.700 0.161 0.000 0.775 63 E HN 0.405 nan 8.360 nan 0.000 0.470 64 F N 3.557 123.691 119.950 0.306 0.000 2.662 64 F HA 0.102 4.630 4.527 0.002 0.000 0.365 64 F C 0.165 176.050 175.800 0.141 0.000 1.222 64 F CA -1.074 57.067 58.000 0.235 0.000 1.315 64 F CB -0.724 38.346 39.000 0.116 0.000 1.711 64 F HN -0.212 nan 8.300 nan 0.000 0.651 65 V N 1.697 121.728 119.914 0.196 0.000 3.385 65 V HA 0.294 4.414 4.120 0.001 0.000 0.301 65 V C 0.306 176.370 176.094 -0.050 0.000 1.082 65 V CA -0.994 61.339 62.300 0.055 0.000 1.085 65 V CB 0.684 32.571 31.823 0.107 0.000 1.152 65 V HN 0.578 nan 8.190 nan 0.000 0.465 66 E N 1.182 121.352 120.200 -0.050 0.000 2.398 66 E HA 0.565 4.916 4.350 0.001 0.000 0.263 66 E C 0.137 176.718 176.600 -0.032 0.000 1.046 66 E CA 0.038 56.404 56.400 -0.057 0.000 0.908 66 E CB 0.758 30.434 29.700 -0.040 0.000 0.963 66 E HN 1.496 nan 8.360 nan 0.000 0.431 67 G N 1.469 110.246 108.800 -0.037 0.000 2.324 67 G HA2 0.260 4.221 3.960 0.001 0.000 0.293 67 G HA3 0.260 4.221 3.960 0.001 0.000 0.293 67 G C -1.330 173.437 174.900 -0.221 0.000 1.297 67 G CA -1.030 43.953 45.100 -0.195 0.000 0.853 67 G HN 0.527 nan 8.290 nan 0.000 0.535 68 I N 1.015 121.384 120.570 -0.335 0.000 2.321 68 I HA 0.429 4.600 4.170 0.001 0.000 0.291 68 I C -0.754 175.180 176.117 -0.305 0.000 0.998 68 I CA -0.568 60.606 61.300 -0.211 0.000 1.227 68 I CB 1.013 38.946 38.000 -0.112 0.000 1.368 68 I HN 0.372 nan 8.210 nan 0.000 0.466 69 Y N 5.033 125.130 120.300 -0.338 0.000 2.528 69 Y HA 0.512 5.063 4.550 0.001 0.000 0.335 69 Y C 0.068 175.777 175.900 -0.318 0.000 1.093 69 Y CA -0.816 57.082 58.100 -0.338 0.000 1.134 69 Y CB 1.721 39.753 38.460 -0.712 0.000 1.253 69 Y HN 0.387 nan 8.280 nan 0.000 0.478 70 K N 1.452 121.810 120.400 -0.070 0.000 2.507 70 K HA 0.654 4.975 4.320 0.001 0.000 0.252 70 K C -2.171 174.443 176.600 0.023 0.000 0.943 70 K CA -0.534 55.618 56.287 -0.225 0.000 0.808 70 K CB 1.242 33.202 32.500 -0.900 0.000 1.142 70 K HN 0.509 nan 8.250 nan 0.000 0.426 71 V N 4.048 124.012 119.914 0.083 0.000 2.328 71 V HA 0.256 4.377 4.120 0.001 0.000 0.278 71 V C -0.374 175.735 176.094 0.026 0.000 1.021 71 V CA -0.609 61.746 62.300 0.092 0.000 0.838 71 V CB 1.140 33.050 31.823 0.144 0.000 0.999 71 V HN 0.799 nan 8.190 nan 0.000 0.447 72 E N 5.004 125.220 120.200 0.027 0.000 2.092 72 E HA 0.501 4.852 4.350 0.001 0.000 0.271 72 E C -1.009 175.574 176.600 -0.028 0.000 0.919 72 E CA -0.511 55.854 56.400 -0.058 0.000 0.760 72 E CB 1.097 30.758 29.700 -0.065 0.000 1.106 72 E HN 0.637 nan 8.360 nan 0.000 0.408 73 I N 3.586 124.120 120.570 -0.060 0.000 2.321 73 I HA 0.092 4.263 4.170 0.001 0.000 0.291 73 I C 0.077 176.188 176.117 -0.011 0.000 0.998 73 I CA -0.609 60.654 61.300 -0.061 0.000 1.227 73 I CB 1.154 39.080 38.000 -0.123 0.000 1.368 73 I HN 0.449 nan 8.210 nan 0.000 0.466 74 D N 5.035 125.449 120.400 0.024 0.000 2.545 74 D HA -0.008 4.633 4.640 0.001 0.000 0.227 74 D C 1.518 177.851 176.300 0.055 0.000 1.150 74 D CA -0.054 53.994 54.000 0.080 0.000 1.046 74 D CB 0.502 41.363 40.800 0.102 0.000 1.098 74 D HN 0.670 nan 8.370 nan 0.000 0.502 75 T N -0.296 114.290 114.554 0.054 0.000 2.867 75 T HA -0.164 4.187 4.350 0.001 0.000 0.268 75 T C 1.787 176.617 174.700 0.217 0.000 1.057 75 T CA 0.759 62.904 62.100 0.075 0.000 1.136 75 T CB 0.011 68.951 68.868 0.120 0.000 0.874 75 T HN 0.255 nan 8.240 nan 0.000 0.466 76 K N 1.098 121.621 120.400 0.206 0.000 2.002 76 K HA -0.076 4.245 4.320 0.001 0.000 0.209 76 K C 2.590 179.293 176.600 0.172 0.000 1.048 76 K CA 1.567 57.980 56.287 0.210 0.000 0.930 76 K CB -0.346 32.225 32.500 0.119 0.000 0.714 76 K HN 0.347 nan 8.250 nan 0.000 0.438 77 S N 0.071 115.844 115.700 0.121 0.000 2.419 77 S HA -0.166 4.305 4.470 0.001 0.000 0.233 77 S C 1.539 176.175 174.600 0.060 0.000 1.016 77 S CA 1.120 59.370 58.200 0.083 0.000 0.974 77 S CB -0.410 62.834 63.200 0.072 0.000 0.786 77 S HN 0.402 nan 8.310 nan 0.000 0.492 78 Y N 0.858 121.105 120.300 -0.087 0.000 2.114 78 Y HA -0.162 4.389 4.550 0.002 0.000 0.284 78 Y C 1.861 177.636 175.900 -0.209 0.000 1.143 78 Y CA 1.271 59.233 58.100 -0.230 0.000 1.135 78 Y CB -0.601 37.601 38.460 -0.429 0.000 0.980 78 Y HN 0.262 nan 8.280 nan 0.000 0.499 79 W N 0.833 122.146 121.300 0.022 0.000 2.381 79 W HA -0.119 4.542 4.660 0.001 0.000 0.301 79 W C 2.410 178.883 176.519 -0.077 0.000 1.205 79 W CA 1.259 58.572 57.345 -0.054 0.000 1.285 79 W CB -0.185 29.319 29.460 0.074 0.000 1.133 79 W HN -0.086 nan 8.180 nan 0.000 0.521 80 K N 0.159 120.664 120.400 0.175 0.000 2.097 80 K HA -0.129 4.192 4.320 0.001 0.000 0.206 80 K C 2.222 178.837 176.600 0.026 0.000 1.049 80 K CA 1.405 57.748 56.287 0.093 0.000 0.933 80 K CB -0.560 31.984 32.500 0.074 0.000 0.717 80 K HN 0.106 nan 8.250 nan 0.000 0.442 81 A N 0.690 123.491 122.820 -0.032 0.000 2.070 81 A HA -0.106 4.215 4.320 0.001 0.000 0.220 81 A C 1.680 179.211 177.584 -0.089 0.000 1.159 81 A CA 1.175 53.171 52.037 -0.069 0.000 0.656 81 A CB -0.141 18.794 19.000 -0.108 0.000 0.800 81 A HN 0.112 nan 8.150 nan 0.000 0.453 82 L N -1.181 119.981 121.223 -0.102 0.000 2.611 82 L HA 0.293 4.634 4.340 0.001 0.000 0.229 82 L C 1.551 178.441 176.870 0.033 0.000 1.137 82 L CA 0.892 55.696 54.840 -0.060 0.000 0.901 82 L CB -0.429 41.578 42.059 -0.086 0.000 1.098 82 L HN 0.589 nan 8.230 nan 0.000 0.456 83 G N 0.146 108.970 108.800 0.040 0.000 2.160 83 G HA2 -0.264 3.697 3.960 0.001 0.000 0.244 83 G HA3 -0.264 3.697 3.960 0.001 0.000 0.244 83 G C 0.263 175.208 174.900 0.074 0.000 1.022 83 G CA 0.254 45.383 45.100 0.050 0.000 0.741 83 G HN 0.290 nan 8.290 nan 0.000 0.508 84 I N 0.623 121.263 120.570 0.117 0.000 2.509 84 I HA 0.401 4.572 4.170 0.001 0.000 0.293 84 I C 0.042 176.226 176.117 0.112 0.000 1.020 84 I CA -0.813 60.556 61.300 0.114 0.000 1.088 84 I CB 2.237 40.322 38.000 0.142 0.000 1.267 84 I HN 0.026 nan 8.210 nan 0.000 0.430 85 S N 7.337 123.076 115.700 0.065 0.000 2.415 85 S HA 0.332 4.803 4.470 0.001 0.000 0.313 85 S C -2.080 172.509 174.600 -0.018 0.000 1.067 85 S CA -1.048 57.178 58.200 0.043 0.000 1.099 85 S CB 0.273 63.496 63.200 0.039 0.000 0.991 85 S HN 0.427 nan 8.310 nan 0.000 0.491 86 P HA 0.216 nan 4.420 nan 0.000 0.276 86 P C 0.500 177.622 177.300 -0.297 0.000 1.261 86 P CA -0.632 62.359 63.100 -0.182 0.000 0.800 86 P CB 0.708 32.449 31.700 0.068 0.000 1.066 87 F N 0.696 120.226 119.950 -0.700 0.000 2.118 87 F HA 0.015 4.543 4.527 0.001 0.000 0.293 87 F C 1.065 176.604 175.800 -0.435 0.000 1.102 87 F CA 0.924 58.475 58.000 -0.748 0.000 1.247 87 F CB -0.690 37.653 39.000 -1.094 0.000 1.017 87 F HN 0.305 nan 8.300 nan 0.000 0.475 88 H N 0.562 119.614 119.070 -0.030 0.000 2.562 88 H HA 0.135 4.692 4.556 0.001 0.000 0.352 88 H C 1.216 176.470 175.328 -0.123 0.000 1.125 88 H CA -0.046 55.971 56.048 -0.051 0.000 1.379 88 H CB 0.627 30.504 29.762 0.191 0.000 1.464 88 H HN 0.084 nan 8.280 nan 0.000 0.563 89 E N 1.352 121.470 120.200 -0.136 0.000 2.152 89 E HA -0.050 4.301 4.350 0.001 0.000 0.192 89 E C -0.045 176.469 176.600 -0.143 0.000 0.983 89 E CA 1.099 57.364 56.400 -0.225 0.000 0.818 89 E CB 0.105 29.550 29.700 -0.425 0.000 0.758 89 E HN 0.809 nan 8.360 nan 0.000 0.467 90 H N -3.196 115.903 119.070 0.048 0.000 2.876 90 H HA 0.614 5.171 4.556 0.001 0.000 0.284 90 H C -1.444 173.777 175.328 -0.178 0.000 1.445 90 H CA -0.700 55.327 56.048 -0.035 0.000 1.141 90 H CB 0.591 30.334 29.762 -0.031 0.000 1.816 90 H HN -0.035 nan 8.280 nan 0.000 0.511 91 A N -0.382 122.380 122.820 -0.096 0.000 2.291 91 A HA 0.721 5.042 4.320 0.001 0.000 0.311 91 A C -0.480 177.027 177.584 -0.127 0.000 1.224 91 A CA 0.018 51.757 52.037 -0.496 0.000 0.821 91 A CB 0.075 18.562 19.000 -0.855 0.000 1.172 91 A HN 1.040 nan 8.150 nan 0.000 0.494 92 E N 1.465 121.675 120.200 0.016 0.000 2.145 92 E HA 0.582 4.933 4.350 0.001 0.000 0.270 92 E C -1.250 175.396 176.600 0.076 0.000 0.906 92 E CA -0.701 55.715 56.400 0.027 0.000 0.761 92 E CB 1.615 31.333 29.700 0.031 0.000 1.116 92 E HN 0.893 nan 8.360 nan 0.000 0.408 93 V N 2.944 122.906 119.914 0.079 0.000 2.334 93 V HA 0.474 4.595 4.120 0.001 0.000 0.281 93 V C -0.258 175.979 176.094 0.238 0.000 1.016 93 V CA -0.793 61.607 62.300 0.167 0.000 0.832 93 V CB 1.274 33.196 31.823 0.164 0.000 0.999 93 V HN 0.697 nan 8.190 nan 0.000 0.439 94 V N 6.849 126.901 119.914 0.230 0.000 2.417 94 V HA 0.729 4.850 4.120 0.001 0.000 0.291 94 V C -0.456 175.846 176.094 0.348 0.000 1.024 94 V CA -0.495 61.924 62.300 0.199 0.000 0.861 94 V CB 1.188 33.085 31.823 0.124 0.000 0.985 94 V HN 0.819 nan 8.190 nan 0.000 0.436 95 F N 1.014 121.041 119.950 0.128 0.000 2.693 95 F HA 0.706 5.234 4.527 0.001 0.000 0.309 95 F C -0.448 175.424 175.800 0.119 0.000 1.129 95 F CA -0.936 57.128 58.000 0.108 0.000 0.948 95 F CB 1.203 40.248 39.000 0.073 0.000 1.315 95 F HN 0.233 nan 8.300 nan 0.000 0.447 96 T N 2.200 116.875 114.554 0.203 0.000 2.817 96 T HA 0.716 5.066 4.350 0.001 0.000 0.293 96 T C -0.188 174.621 174.700 0.182 0.000 0.964 96 T CA 0.029 62.188 62.100 0.099 0.000 1.085 96 T CB 0.960 69.886 68.868 0.095 0.000 0.921 96 T HN 0.931 nan 8.240 nan 0.000 0.502 97 A N 3.466 126.310 122.820 0.039 0.000 2.374 97 A HA 0.677 4.998 4.320 0.001 0.000 0.317 97 A C 0.559 178.094 177.584 -0.081 0.000 1.094 97 A CA -0.898 51.097 52.037 -0.070 0.000 0.765 97 A CB 0.522 19.187 19.000 -0.557 0.000 1.268 97 A HN 0.839 nan 8.150 nan 0.000 0.438 98 N N 0.822 119.559 118.700 0.062 0.000 2.714 98 N HA -0.189 4.551 4.740 0.001 0.000 0.250 98 N C 0.206 175.723 175.510 0.012 0.000 1.117 98 N CA 1.314 54.372 53.050 0.014 0.000 0.719 98 N CB -0.793 37.606 38.487 -0.147 0.000 1.081 98 N HN 0.928 nan 8.380 nan 0.000 0.557 99 D N -1.087 119.338 120.400 0.041 0.000 2.363 99 D HA 0.016 4.657 4.640 0.001 0.000 0.220 99 D C 0.297 176.613 176.300 0.027 0.000 0.994 99 D CA 0.512 54.528 54.000 0.026 0.000 0.890 99 D CB -0.002 40.817 40.800 0.032 0.000 0.906 99 D HN 0.131 nan 8.370 nan 0.000 0.530 100 S N -0.391 115.330 115.700 0.035 0.000 2.835 100 S HA 0.581 5.052 4.470 0.001 0.000 0.248 100 S C 0.250 174.863 174.600 0.022 0.000 1.070 100 S CA -0.187 58.029 58.200 0.026 0.000 1.090 100 S CB 0.838 64.055 63.200 0.028 0.000 0.978 100 S HN 0.738 nan 8.310 nan 0.000 0.510 101 G N 2.461 111.273 108.800 0.020 0.000 2.612 101 G HA2 -0.052 3.909 3.960 0.001 0.000 0.686 101 G HA3 -0.052 3.909 3.960 0.001 0.000 0.686 101 G C -3.547 171.368 174.900 0.026 0.000 1.274 101 G CA -1.357 43.754 45.100 0.019 0.000 0.849 101 G HN 0.112 nan 8.290 nan 0.000 0.595 102 P HA 0.402 nan 4.420 nan 0.000 0.267 102 P C -0.137 177.190 177.300 0.044 0.000 1.205 102 P CA 0.092 63.224 63.100 0.052 0.000 0.765 102 P CB 0.591 32.327 31.700 0.060 0.000 0.828 103 R N 2.683 123.227 120.500 0.073 0.000 2.867 103 R HA 0.505 4.846 4.340 0.001 0.000 0.268 103 R C -0.106 176.148 176.300 -0.077 0.000 1.014 103 R CA -1.011 55.029 56.100 -0.099 0.000 0.946 103 R CB 1.898 31.993 30.300 -0.342 0.000 1.208 103 R HN 0.432 nan 8.270 nan 0.000 0.477 104 R N 1.148 121.521 120.500 -0.211 0.000 2.294 104 R HA 0.406 4.747 4.340 0.001 0.000 0.319 104 R C -0.929 175.221 176.300 -0.250 0.000 0.984 104 R CA -0.389 55.668 56.100 -0.070 0.000 0.861 104 R CB 1.037 31.319 30.300 -0.029 0.000 1.104 104 R HN 0.427 nan 8.270 nan 0.000 0.451 105 Y N 0.482 120.826 120.300 0.073 0.000 2.364 105 Y HA 0.329 4.879 4.550 0.001 0.000 0.340 105 Y C 0.173 176.045 175.900 -0.046 0.000 0.975 105 Y CA -0.712 57.388 58.100 -0.000 0.000 1.089 105 Y CB 2.474 40.943 38.460 0.015 0.000 1.192 105 Y HN 0.384 nan 8.280 nan 0.000 0.454 106 T N 5.180 119.767 114.554 0.055 0.000 2.815 106 T HA 0.456 4.807 4.350 0.001 0.000 0.289 106 T C -0.592 174.090 174.700 -0.031 0.000 1.000 106 T CA -0.516 61.586 62.100 0.003 0.000 0.958 106 T CB 0.356 69.219 68.868 -0.008 0.000 0.944 106 T HN 0.274 nan 8.240 nan 0.000 0.442 107 I N 3.515 124.054 120.570 -0.052 0.000 2.297 107 I HA 0.512 4.682 4.170 0.001 0.000 0.291 107 I C 0.557 176.640 176.117 -0.056 0.000 1.033 107 I CA -0.834 60.423 61.300 -0.072 0.000 1.253 107 I CB 0.319 38.275 38.000 -0.074 0.000 1.396 107 I HN 0.640 nan 8.210 nan 0.000 0.476 108 A N 5.790 128.586 122.820 -0.041 0.000 2.305 108 A HA 0.901 5.222 4.320 0.001 0.000 0.322 108 A C -0.207 177.369 177.584 -0.015 0.000 1.187 108 A CA -0.457 51.560 52.037 -0.033 0.000 0.825 108 A CB 1.225 20.212 19.000 -0.022 0.000 1.164 108 A HN 0.799 nan 8.150 nan 0.000 0.498 109 A N 1.535 124.341 122.820 -0.023 0.000 2.393 109 A HA 0.675 4.996 4.320 0.001 0.000 0.306 109 A C -1.372 176.219 177.584 0.011 0.000 1.050 109 A CA -0.424 51.616 52.037 0.005 0.000 0.724 109 A CB 1.242 20.218 19.000 -0.039 0.000 1.248 109 A HN 1.494 nan 8.150 nan 0.000 0.424 110 L N 3.015 124.281 121.223 0.072 0.000 2.325 110 L HA 0.693 5.034 4.340 0.001 0.000 0.281 110 L C -1.199 175.772 176.870 0.170 0.000 1.004 110 L CA -0.300 54.594 54.840 0.090 0.000 0.823 110 L CB 1.006 43.117 42.059 0.087 0.000 1.236 110 L HN 0.626 nan 8.230 nan 0.000 0.415 111 L N 4.127 125.468 121.223 0.196 0.000 2.325 111 L HA 0.749 5.090 4.340 0.001 0.000 0.278 111 L C -0.070 177.161 176.870 0.601 0.000 1.023 111 L CA -0.421 54.656 54.840 0.394 0.000 0.811 111 L CB 1.749 43.999 42.059 0.319 0.000 1.249 111 L HN 0.619 nan 8.230 nan 0.000 0.431 112 S N 1.294 117.324 115.700 0.549 0.000 2.564 112 S HA 0.385 4.856 4.470 0.001 0.000 0.274 112 S C -2.118 172.408 174.600 -0.125 0.000 1.124 112 S CA -0.829 57.502 58.200 0.219 0.000 0.869 112 S CB 2.463 65.749 63.200 0.143 0.000 1.105 112 S HN 0.343 nan 8.310 nan 0.000 0.472 113 P HA -0.113 nan 4.420 nan 0.000 0.216 113 P C 0.091 177.278 177.300 -0.188 0.000 1.154 113 P CA 1.565 64.218 63.100 -0.745 0.000 0.865 113 P CB 0.048 31.453 31.700 -0.490 0.000 0.789 114 Y N -2.035 118.216 120.300 -0.081 0.000 2.681 114 Y HA 0.491 5.042 4.550 0.001 0.000 0.267 114 Y C 0.621 176.594 175.900 0.122 0.000 1.166 114 Y CA -0.113 57.986 58.100 -0.001 0.000 1.209 114 Y CB 0.520 38.892 38.460 -0.146 0.000 1.161 114 Y HN -0.171 nan 8.280 nan 0.000 0.534 115 S N 0.133 116.032 115.700 0.332 0.000 2.552 115 S HA 0.643 5.114 4.470 0.001 0.000 0.272 115 S C -1.951 172.810 174.600 0.268 0.000 1.150 115 S CA -0.527 57.824 58.200 0.251 0.000 0.849 115 S CB 0.806 64.075 63.200 0.114 0.000 1.113 115 S HN 0.201 nan 8.310 nan 0.000 0.458 116 Y N 0.145 120.474 120.300 0.049 0.000 2.592 116 Y HA 0.803 5.354 4.550 0.002 0.000 0.334 116 Y C -0.810 175.093 175.900 0.004 0.000 1.136 116 Y CA -0.719 57.396 58.100 0.024 0.000 1.042 116 Y CB 0.908 39.352 38.460 -0.027 0.000 1.325 116 Y HN 0.702 nan 8.280 nan 0.000 0.457 117 S N 1.139 116.951 115.700 0.187 0.000 2.570 117 S HA 0.852 5.323 4.470 0.001 0.000 0.286 117 S C -1.117 173.589 174.600 0.177 0.000 1.099 117 S CA -0.560 57.695 58.200 0.092 0.000 0.913 117 S CB 2.051 65.277 63.200 0.044 0.000 1.085 117 S HN 1.132 nan 8.310 nan 0.000 0.480 118 T N 0.772 115.404 114.554 0.130 0.000 2.952 118 T HA 0.662 5.013 4.350 0.001 0.000 0.305 118 T C -1.149 173.581 174.700 0.051 0.000 1.064 118 T CA -0.239 61.923 62.100 0.104 0.000 1.008 118 T CB 1.831 70.782 68.868 0.139 0.000 1.078 118 T HN 0.905 nan 8.240 nan 0.000 0.459 119 T N 2.198 116.765 114.554 0.022 0.000 2.907 119 T HA 0.807 5.158 4.350 0.001 0.000 0.292 119 T C -1.242 173.444 174.700 -0.023 0.000 1.043 119 T CA -0.392 61.710 62.100 0.003 0.000 1.003 119 T CB 1.265 70.135 68.868 0.003 0.000 1.084 119 T HN 0.928 nan 8.240 nan 0.000 0.483 120 A N 2.824 125.623 122.820 -0.034 0.000 2.343 120 A HA 0.742 5.063 4.320 0.001 0.000 0.316 120 A C -0.985 176.574 177.584 -0.043 0.000 1.104 120 A CA -0.555 51.446 52.037 -0.061 0.000 0.768 120 A CB 1.286 20.227 19.000 -0.098 0.000 1.213 120 A HN 0.713 nan 8.150 nan 0.000 0.456 121 V N 3.317 123.204 119.914 -0.045 0.000 2.357 121 V HA 0.442 4.562 4.120 0.001 0.000 0.284 121 V C -0.452 175.588 176.094 -0.090 0.000 1.018 121 V CA -0.446 61.824 62.300 -0.051 0.000 0.841 121 V CB 1.267 33.067 31.823 -0.038 0.000 0.991 121 V HN 0.627 nan 8.190 nan 0.000 0.437 122 V N 4.723 124.561 119.914 -0.126 0.000 2.409 122 V HA 0.694 4.815 4.120 0.001 0.000 0.291 122 V C 0.289 176.266 176.094 -0.196 0.000 1.020 122 V CA -0.298 61.848 62.300 -0.256 0.000 0.848 122 V CB 1.899 33.547 31.823 -0.291 0.000 0.990 122 V HN 1.006 nan 8.190 nan 0.000 0.430 123 T N 0.955 115.385 114.554 -0.205 0.000 2.907 123 T HA 0.509 4.860 4.350 0.001 0.000 0.290 123 T C -0.314 174.308 174.700 -0.130 0.000 1.066 123 T CA -0.962 61.062 62.100 -0.127 0.000 1.012 123 T CB 1.864 70.684 68.868 -0.081 0.000 1.184 123 T HN 0.691 nan 8.240 nan 0.000 0.522 124 N N 1.132 119.785 118.700 -0.079 0.000 2.467 124 N HA 0.332 5.073 4.740 0.001 0.000 0.262 124 N C -2.484 173.004 175.510 -0.038 0.000 1.234 124 N CA -1.163 51.853 53.050 -0.057 0.000 0.952 124 N CB 0.445 38.910 38.487 -0.035 0.000 1.158 124 N HN 0.502 nan 8.380 nan 0.000 0.463 125 P HA 0.000 nan 4.420 nan 0.000 0.216 125 P CA 0.000 63.101 63.100 0.002 0.000 0.800 125 P CB 0.000 31.713 31.700 0.022 0.000 0.726