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 3a4f_1_A DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGKLHGLT 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 0.000 175.010 174.990 0.033 0.000 1.270 10 C CA 0.000 59.036 59.018 0.030 0.000 1.963 10 C CB 0.000 27.770 27.740 0.050 0.000 2.134 11 P HA 0.093 nan 4.420 nan 0.000 0.225 11 P C 0.008 177.318 177.300 0.017 0.000 1.156 11 P CA 0.652 63.809 63.100 0.095 0.000 0.787 11 P CB 0.413 32.249 31.700 0.227 0.000 0.802 12 L N -0.490 120.639 121.223 -0.158 0.000 2.476 12 L HA 0.616 4.950 4.340 -0.009 0.000 0.269 12 L C -1.175 175.620 176.870 -0.125 0.000 0.965 12 L CA -0.743 53.978 54.840 -0.198 0.000 0.845 12 L CB 2.062 43.771 42.059 -0.584 0.000 1.259 12 L HN -0.240 nan 8.230 nan 0.000 0.403 13 M N 5.164 124.716 119.600 -0.081 0.000 2.518 13 M HA 0.668 5.143 4.480 -0.009 0.000 0.300 13 M C -1.931 174.294 176.300 -0.125 0.000 1.175 13 M CA -0.614 54.615 55.300 -0.118 0.000 0.890 13 M CB 2.338 34.875 32.600 -0.105 0.000 1.710 13 M HN 0.426 nan 8.290 nan 0.000 0.453 14 V N 3.909 123.724 119.914 -0.164 0.000 2.540 14 V HA 0.566 4.681 4.120 -0.009 0.000 0.302 14 V C -0.701 175.292 176.094 -0.168 0.000 1.035 14 V CA -0.789 61.428 62.300 -0.139 0.000 0.873 14 V CB 2.135 33.886 31.823 -0.120 0.000 0.992 14 V HN 0.841 nan 8.190 nan 0.000 0.428 15 K N 3.422 123.741 120.400 -0.136 0.000 2.443 15 K HA 0.819 5.133 4.320 -0.009 0.000 0.252 15 K C -1.918 174.608 176.600 -0.122 0.000 0.933 15 K CA -0.465 55.742 56.287 -0.134 0.000 0.792 15 K CB 2.225 34.661 32.500 -0.107 0.000 1.185 15 K HN 0.480 nan 8.250 nan 0.000 0.425 16 V N 5.350 125.177 119.914 -0.144 0.000 2.638 16 V HA 0.493 4.607 4.120 -0.009 0.000 0.306 16 V C -0.618 175.378 176.094 -0.163 0.000 1.052 16 V CA -0.907 61.291 62.300 -0.171 0.000 0.885 16 V CB 1.617 33.285 31.823 -0.258 0.000 0.999 16 V HN 0.708 nan 8.190 nan 0.000 0.424 17 L N 2.935 124.084 121.223 -0.123 0.000 2.342 17 L HA 0.637 4.972 4.340 -0.009 0.000 0.271 17 L C -0.668 176.162 176.870 -0.067 0.000 1.008 17 L CA -0.572 54.222 54.840 -0.077 0.000 0.818 17 L CB 2.220 44.266 42.059 -0.021 0.000 1.296 17 L HN 0.591 nan 8.230 nan 0.000 0.427 18 D N 1.282 121.672 120.400 -0.016 0.000 2.329 18 D HA 0.322 4.956 4.640 -0.009 0.000 0.232 18 D C 0.390 176.790 176.300 0.168 0.000 1.088 18 D CA -0.276 53.778 54.000 0.089 0.000 0.835 18 D CB 2.244 43.119 40.800 0.125 0.000 1.078 18 D HN 0.619 nan 8.370 nan 0.000 0.495 19 A N 3.405 126.368 122.820 0.238 0.000 2.167 19 A HA 0.020 4.334 4.320 -0.009 0.000 0.214 19 A C 1.914 179.614 177.584 0.194 0.000 1.151 19 A CA 0.435 52.586 52.037 0.189 0.000 0.735 19 A CB 0.143 19.249 19.000 0.177 0.000 0.802 19 A HN 0.492 nan 8.150 nan 0.000 0.467 20 V N -0.253 119.828 119.914 0.278 0.000 2.535 20 V HA -0.086 4.029 4.120 -0.009 0.000 0.246 20 V C 2.360 178.558 176.094 0.173 0.000 1.045 20 V CA 1.552 63.985 62.300 0.223 0.000 1.058 20 V CB -0.545 31.455 31.823 0.296 0.000 0.689 20 V HN 0.504 nan 8.190 nan 0.000 0.461 21 R N 0.055 120.666 120.500 0.185 0.000 2.265 21 R HA 0.263 4.597 4.340 -0.009 0.000 0.194 21 R C 1.402 177.758 176.300 0.094 0.000 0.931 21 R CA 0.733 56.909 56.100 0.127 0.000 1.032 21 R CB 0.320 30.696 30.300 0.127 0.000 0.980 21 R HN 0.530 nan 8.270 nan 0.000 0.497 22 G N 2.417 111.274 108.800 0.095 0.000 2.289 22 G HA2 -0.266 3.689 3.960 -0.009 0.000 0.280 22 G HA3 -0.266 3.689 3.960 -0.009 0.000 0.280 22 G C -0.133 174.798 174.900 0.052 0.000 1.089 22 G CA 0.536 45.676 45.100 0.066 0.000 0.939 22 G HN 0.484 nan 8.290 nan 0.000 0.499 23 S N -1.617 114.115 115.700 0.053 0.000 2.615 23 S HA 0.877 5.341 4.470 -0.009 0.000 0.269 23 S C -3.143 171.465 174.600 0.013 0.000 1.161 23 S CA -1.159 57.061 58.200 0.034 0.000 0.817 23 S CB 2.800 66.025 63.200 0.043 0.000 1.131 23 S HN 0.204 nan 8.310 nan 0.000 0.467 24 P HA 0.327 nan 4.420 nan 0.000 0.267 24 P C -0.803 176.462 177.300 -0.058 0.000 1.200 24 P CA 0.023 63.100 63.100 -0.038 0.000 0.772 24 P CB 0.116 31.797 31.700 -0.032 0.000 0.855 25 A N 4.268 126.994 122.820 -0.156 0.000 2.279 25 A HA 0.457 4.772 4.320 -0.009 0.000 0.306 25 A C 0.194 177.658 177.584 -0.201 0.000 1.300 25 A CA -0.560 51.301 52.037 -0.293 0.000 0.925 25 A CB -0.664 17.887 19.000 -0.748 0.000 1.152 25 A HN 0.452 nan 8.150 nan 0.000 0.544 26 I N 1.649 122.206 120.570 -0.022 0.000 2.488 26 I HA 0.240 4.404 4.170 -0.009 0.000 0.299 26 I C 0.609 176.745 176.117 0.031 0.000 0.984 26 I CA -0.439 60.859 61.300 -0.004 0.000 1.250 26 I CB 1.111 39.126 38.000 0.025 0.000 1.389 26 I HN 0.918 nan 8.210 nan 0.000 0.488 27 N N 1.564 120.260 118.700 -0.008 0.000 2.776 27 N HA -0.141 4.594 4.740 -0.009 0.000 0.250 27 N C -0.753 174.762 175.510 0.008 0.000 1.112 27 N CA -0.062 52.991 53.050 0.005 0.000 0.733 27 N CB -0.761 37.742 38.487 0.027 0.000 1.097 27 N HN 0.224 nan 8.380 nan 0.000 0.558 28 V N 0.950 120.830 119.914 -0.057 0.000 2.455 28 V HA 0.496 4.611 4.120 -0.009 0.000 0.273 28 V C 0.950 176.998 176.094 -0.076 0.000 1.045 28 V CA -0.186 62.059 62.300 -0.091 0.000 0.976 28 V CB 1.149 32.819 31.823 -0.255 0.000 0.993 28 V HN 0.310 nan 8.190 nan 0.000 0.475 29 A N 5.618 128.420 122.820 -0.030 0.000 2.440 29 A HA 0.614 4.928 4.320 -0.009 0.000 0.251 29 A C -0.338 177.221 177.584 -0.042 0.000 1.089 29 A CA -0.186 51.828 52.037 -0.039 0.000 0.779 29 A CB 0.472 19.498 19.000 0.042 0.000 1.022 29 A HN 0.714 nan 8.150 nan 0.000 0.492 30 V N 4.523 124.353 119.914 -0.141 0.000 2.577 30 V HA 0.382 4.496 4.120 -0.009 0.000 0.303 30 V C -0.632 175.320 176.094 -0.236 0.000 1.042 30 V CA -0.551 61.681 62.300 -0.113 0.000 0.872 30 V CB 1.615 33.364 31.823 -0.122 0.000 0.998 30 V HN 0.966 nan 8.190 nan 0.000 0.423 31 H N 2.920 121.924 119.070 -0.110 0.000 2.529 31 H HA 0.624 5.175 4.556 -0.009 0.000 0.348 31 H C -1.097 174.052 175.328 -0.299 0.000 1.079 31 H CA -0.484 55.424 56.048 -0.233 0.000 1.198 31 H CB 2.583 32.231 29.762 -0.191 0.000 1.521 31 H HN 0.417 nan 8.280 nan 0.000 0.514 32 V N 4.532 124.279 119.914 -0.279 0.000 2.483 32 V HA 0.362 4.476 4.120 -0.009 0.000 0.295 32 V C -0.441 175.429 176.094 -0.373 0.000 1.035 32 V CA -0.573 61.653 62.300 -0.124 0.000 0.896 32 V CB 1.081 32.990 31.823 0.143 0.000 0.986 32 V HN 0.472 nan 8.190 nan 0.000 0.447 33 F N 2.436 122.480 119.950 0.156 0.000 2.593 33 F HA 0.744 5.265 4.527 -0.009 0.000 0.320 33 F C 0.149 176.093 175.800 0.240 0.000 1.060 33 F CA -0.836 57.295 58.000 0.218 0.000 0.940 33 F CB 1.963 41.020 39.000 0.095 0.000 1.268 33 F HN 0.311 nan 8.300 nan 0.000 0.475 34 R N 1.714 122.454 120.500 0.401 0.000 2.561 34 R HA 0.375 4.710 4.340 -0.009 0.000 0.297 34 R C -1.110 175.191 176.300 0.001 0.000 0.969 34 R CA -0.898 55.162 56.100 -0.066 0.000 0.879 34 R CB 1.669 31.717 30.300 -0.419 0.000 1.178 34 R HN 0.718 nan 8.270 nan 0.000 0.445 35 K N 2.713 122.923 120.400 -0.317 0.000 2.379 35 K HA 0.265 4.580 4.320 -0.009 0.000 0.284 35 K C -0.544 175.841 176.600 -0.359 0.000 1.044 35 K CA -0.050 55.864 56.287 -0.621 0.000 0.974 35 K CB 1.039 32.971 32.500 -0.947 0.000 0.962 35 K HN 0.656 nan 8.250 nan 0.000 0.474 36 A N 3.377 126.033 122.820 -0.273 0.000 2.246 36 A HA 0.494 4.808 4.320 -0.009 0.000 0.291 36 A C 1.091 178.574 177.584 -0.168 0.000 1.103 36 A CA 0.290 52.230 52.037 -0.162 0.000 0.844 36 A CB 0.612 19.559 19.000 -0.088 0.000 1.136 36 A HN 0.932 nan 8.150 nan 0.000 0.500 37 A N 0.485 123.237 122.820 -0.113 0.000 1.851 37 A HA -0.186 4.128 4.320 -0.009 0.000 0.216 37 A C 1.500 179.020 177.584 -0.106 0.000 1.195 37 A CA 2.249 54.225 52.037 -0.101 0.000 0.622 37 A CB -1.026 17.934 19.000 -0.067 0.000 0.831 37 A HN 0.987 nan 8.150 nan 0.000 0.444 38 D N -1.101 119.244 120.400 -0.090 0.000 2.411 38 D HA -0.174 4.460 4.640 -0.009 0.000 0.226 38 D C 0.659 176.887 176.300 -0.121 0.000 0.988 38 D CA 1.230 55.178 54.000 -0.086 0.000 0.938 38 D CB -0.562 40.200 40.800 -0.063 0.000 0.883 38 D HN 0.596 nan 8.370 nan 0.000 0.525 39 D N -1.073 119.223 120.400 -0.173 0.000 3.006 39 D HA -0.189 4.445 4.640 -0.009 0.000 0.205 39 D C -0.433 175.671 176.300 -0.327 0.000 1.075 39 D CA 1.398 55.249 54.000 -0.248 0.000 1.000 39 D CB -1.503 39.185 40.800 -0.187 0.000 1.097 39 D HN 0.529 nan 8.370 nan 0.000 0.426 40 T N -2.692 111.707 114.554 -0.257 0.000 2.912 40 T HA 0.543 4.888 4.350 -0.009 0.000 0.280 40 T C 0.150 174.687 174.700 -0.272 0.000 0.989 40 T CA -0.658 61.302 62.100 -0.232 0.000 0.995 40 T CB 0.898 69.719 68.868 -0.078 0.000 1.077 40 T HN 0.216 nan 8.240 nan 0.000 0.531 41 W N 0.980 122.244 121.300 -0.060 0.000 2.358 41 W HA 0.503 5.159 4.660 -0.007 0.000 0.307 41 W C 0.467 177.044 176.519 0.098 0.000 1.203 41 W CA -0.437 56.890 57.345 -0.031 0.000 1.279 41 W CB 0.701 30.044 29.460 -0.194 0.000 1.264 41 W HN 0.720 nan 8.180 nan 0.000 0.474 42 E N 5.080 125.524 120.200 0.407 0.000 2.204 42 E HA 0.397 4.741 4.350 -0.009 0.000 0.276 42 E C -2.375 174.507 176.600 0.471 0.000 0.974 42 E CA -2.566 54.042 56.400 0.346 0.000 0.815 42 E CB 1.145 30.962 29.700 0.196 0.000 1.119 42 E HN -0.017 nan 8.360 nan 0.000 0.393 43 P HA 0.051 nan 4.420 nan 0.000 0.268 43 P C -0.871 176.508 177.300 0.131 0.000 1.204 43 P CA 0.306 63.498 63.100 0.153 0.000 0.768 43 P CB 0.387 32.155 31.700 0.112 0.000 0.842 44 F N 3.271 123.159 119.950 -0.102 0.000 2.531 44 F HA 0.606 5.125 4.527 -0.012 0.000 0.273 44 F C 0.105 175.883 175.800 -0.038 0.000 0.960 44 F CA 0.550 58.555 58.000 0.009 0.000 1.207 44 F CB 0.344 39.427 39.000 0.138 0.000 1.012 44 F HN 0.385 nan 8.300 nan 0.000 0.738 45 A N -0.350 122.391 122.820 -0.132 0.000 2.566 45 A HA 0.671 4.986 4.320 -0.009 0.000 0.290 45 A C -1.140 176.324 177.584 -0.200 0.000 1.071 45 A CA 0.056 51.960 52.037 -0.222 0.000 0.658 45 A CB 0.567 19.439 19.000 -0.212 0.000 1.285 45 A HN 0.564 nan 8.150 nan 0.000 0.427 46 S N -1.059 114.509 115.700 -0.220 0.000 2.615 46 S HA 0.978 5.443 4.470 -0.009 0.000 0.269 46 S C -0.198 174.251 174.600 -0.252 0.000 1.161 46 S CA -0.009 58.006 58.200 -0.307 0.000 0.817 46 S CB 1.131 64.029 63.200 -0.504 0.000 1.131 46 S HN 2.684 nan 8.310 nan 0.000 0.467 47 G N 0.137 108.772 108.800 -0.275 0.000 2.428 47 G HA2 0.579 4.534 3.960 -0.009 0.000 0.304 47 G HA3 0.579 4.534 3.960 -0.009 0.000 0.304 47 G C -2.336 172.459 174.900 -0.175 0.000 1.303 47 G CA -0.883 44.105 45.100 -0.187 0.000 0.825 47 G HN 0.711 nan 8.290 nan 0.000 0.484 48 K N 0.302 120.628 120.400 -0.123 0.000 2.371 48 K HA 0.609 4.924 4.320 -0.009 0.000 0.251 48 K C -0.022 176.522 176.600 -0.094 0.000 0.934 48 K CA -0.647 55.580 56.287 -0.099 0.000 0.798 48 K CB 2.163 34.622 32.500 -0.068 0.000 1.204 48 K HN 0.810 nan 8.250 nan 0.000 0.427 49 T N -1.009 113.484 114.554 -0.101 0.000 2.898 49 T HA 0.146 4.491 4.350 -0.009 0.000 0.301 49 T C 0.781 175.440 174.700 -0.069 0.000 1.049 49 T CA -0.680 61.357 62.100 -0.105 0.000 1.095 49 T CB 0.985 69.772 68.868 -0.135 0.000 0.976 49 T HN 0.566 nan 8.240 nan 0.000 0.539 50 S N 1.125 116.790 115.700 -0.058 0.000 2.646 50 S HA 0.272 4.737 4.470 -0.009 0.000 0.273 50 S C 1.091 175.676 174.600 -0.025 0.000 1.168 50 S CA -0.830 57.354 58.200 -0.027 0.000 1.013 50 S CB 0.323 63.525 63.200 0.003 0.000 1.098 50 S HN 0.790 nan 8.310 nan 0.000 0.544 51 E N 0.584 120.779 120.200 -0.009 0.000 2.267 51 E HA -0.120 4.224 4.350 -0.009 0.000 0.197 51 E C 1.775 178.371 176.600 -0.007 0.000 0.998 51 E CA 1.329 57.726 56.400 -0.005 0.000 0.830 51 E CB -0.240 29.461 29.700 0.001 0.000 0.751 51 E HN 0.751 nan 8.360 nan 0.000 0.491 52 S N -1.344 114.352 115.700 -0.007 0.000 2.593 52 S HA 0.200 4.664 4.470 -0.009 0.000 0.217 52 S C 1.528 176.106 174.600 -0.037 0.000 0.966 52 S CA 0.242 58.436 58.200 -0.010 0.000 0.914 52 S CB 0.723 63.930 63.200 0.012 0.000 0.776 52 S HN 0.343 nan 8.310 nan 0.000 0.523 53 G N 0.888 109.653 108.800 -0.059 0.000 2.176 53 G HA2 -0.235 3.719 3.960 -0.009 0.000 0.253 53 G HA3 -0.235 3.719 3.960 -0.009 0.000 0.253 53 G C -0.119 174.706 174.900 -0.126 0.000 0.979 53 G CA 0.118 45.160 45.100 -0.097 0.000 0.641 53 G HN 0.581 nan 8.290 nan 0.000 0.530 54 K N -0.454 119.870 120.400 -0.128 0.000 2.118 54 K HA 0.740 5.055 4.320 -0.009 0.000 0.254 54 K C -0.812 175.631 176.600 -0.262 0.000 0.961 54 K CA -1.021 55.126 56.287 -0.233 0.000 0.876 54 K CB 2.175 34.488 32.500 -0.311 0.000 1.077 54 K HN 0.196 nan 8.250 nan 0.000 0.440 55 L N 2.998 124.019 121.223 -0.338 0.000 2.372 55 L HA 0.327 4.661 4.340 -0.009 0.000 0.273 55 L C -1.171 175.516 176.870 -0.305 0.000 0.989 55 L CA -0.186 54.508 54.840 -0.244 0.000 0.841 55 L CB 0.667 42.621 42.059 -0.174 0.000 1.225 55 L HN 0.610 nan 8.230 nan 0.000 0.414 56 H N 3.279 122.310 119.070 -0.066 0.000 2.595 56 H HA 0.575 5.119 4.556 -0.019 0.000 0.346 56 H C 0.827 176.114 175.328 -0.068 0.000 1.181 56 H CA 0.047 56.058 56.048 -0.062 0.000 1.242 56 H CB 1.906 31.638 29.762 -0.050 0.000 1.652 56 H HN 0.812 nan 8.280 nan 0.000 0.548 57 G N 0.913 109.755 108.800 0.071 0.000 2.148 57 G HA2 -0.281 3.674 3.960 -0.009 0.000 0.254 57 G HA3 -0.281 3.674 3.960 -0.009 0.000 0.254 57 G C 1.238 176.111 174.900 -0.045 0.000 0.981 57 G CA 0.570 45.672 45.100 0.003 0.000 0.670 57 G HN 0.564 nan 8.290 nan 0.000 0.528 58 L N -0.949 120.233 121.223 -0.067 0.000 2.043 58 L HA 0.051 4.385 4.340 -0.009 0.000 0.212 58 L C 1.805 178.611 176.870 -0.106 0.000 1.075 58 L CA 2.273 57.055 54.840 -0.097 0.000 0.752 58 L CB -0.253 41.745 42.059 -0.102 0.000 0.891 58 L HN 0.518 nan 8.230 nan 0.000 0.432 59 T N -2.619 111.884 114.554 -0.085 0.000 2.671 59 T HA 0.440 4.784 4.350 -0.009 0.000 0.300 59 T C -0.909 173.789 174.700 -0.003 0.000 1.238 59 T CA -0.140 61.929 62.100 -0.052 0.000 1.020 59 T CB 1.669 70.571 68.868 0.057 0.000 1.503 59 T HN 0.191 nan 8.240 nan 0.000 0.497 60 T N -1.258 113.336 114.554 0.066 0.000 2.916 60 T HA 0.511 4.856 4.350 -0.009 0.000 0.292 60 T C 0.943 175.745 174.700 0.171 0.000 1.064 60 T CA -0.470 61.681 62.100 0.085 0.000 1.011 60 T CB 1.719 70.625 68.868 0.063 0.000 1.152 60 T HN 0.724 nan 8.240 nan 0.000 0.510 61 E N 0.339 120.630 120.200 0.151 0.000 2.160 61 E HA -0.203 4.142 4.350 -0.009 0.000 0.195 61 E C 1.758 178.468 176.600 0.183 0.000 0.991 61 E CA 1.540 58.054 56.400 0.191 0.000 0.810 61 E CB -0.045 29.734 29.700 0.132 0.000 0.742 61 E HN 0.784 nan 8.360 nan 0.000 0.466 62 E N 0.015 120.298 120.200 0.139 0.000 2.077 62 E HA -0.204 4.141 4.350 -0.009 0.000 0.193 62 E C 1.926 178.626 176.600 0.167 0.000 0.989 62 E CA 1.372 57.844 56.400 0.122 0.000 0.800 62 E CB 0.053 29.803 29.700 0.084 0.000 0.746 62 E HN 0.383 nan 8.360 nan 0.000 0.452 63 E N -0.415 119.912 120.200 0.213 0.000 2.230 63 E HA -0.085 4.260 4.350 -0.009 0.000 0.192 63 E C 0.304 177.214 176.600 0.516 0.000 0.987 63 E CA -0.048 56.528 56.400 0.293 0.000 0.841 63 E CB 0.110 29.925 29.700 0.192 0.000 0.783 63 E HN 0.067 nan 8.360 nan 0.000 0.481 64 F N 2.941 123.064 119.950 0.288 0.000 2.626 64 F HA 0.108 4.631 4.527 -0.006 0.000 0.353 64 F C 0.221 176.105 175.800 0.142 0.000 1.230 64 F CA -1.318 56.825 58.000 0.238 0.000 1.298 64 F CB -0.520 38.548 39.000 0.113 0.000 1.670 64 F HN -0.317 nan 8.300 nan 0.000 0.633 65 V N 0.660 120.635 119.914 0.102 0.000 3.403 65 V HA 0.373 4.487 4.120 -0.009 0.000 0.305 65 V C 0.587 176.609 176.094 -0.121 0.000 1.060 65 V CA -1.125 61.170 62.300 -0.008 0.000 1.053 65 V CB 0.460 32.323 31.823 0.066 0.000 1.198 65 V HN 0.462 nan 8.190 nan 0.000 0.447 66 E N -0.065 120.084 120.200 -0.085 0.000 2.442 66 E HA 0.455 4.800 4.350 -0.009 0.000 0.262 66 E C 0.199 176.759 176.600 -0.066 0.000 1.004 66 E CA 1.031 57.383 56.400 -0.081 0.000 0.928 66 E CB 0.335 30.005 29.700 -0.051 0.000 0.937 66 E HN 1.208 nan 8.360 nan 0.000 0.446 67 G N 2.366 111.128 108.800 -0.064 0.000 2.317 67 G HA2 0.201 4.155 3.960 -0.009 0.000 0.293 67 G HA3 0.201 4.155 3.960 -0.009 0.000 0.293 67 G C -1.415 173.331 174.900 -0.257 0.000 1.287 67 G CA -0.938 44.022 45.100 -0.235 0.000 0.850 67 G HN 0.479 nan 8.290 nan 0.000 0.515 68 I N 0.612 120.948 120.570 -0.389 0.000 2.354 68 I HA 0.514 4.679 4.170 -0.009 0.000 0.292 68 I C -0.952 174.972 176.117 -0.321 0.000 0.989 68 I CA -0.654 60.497 61.300 -0.249 0.000 1.188 68 I CB 1.522 39.431 38.000 -0.151 0.000 1.342 68 I HN 0.407 nan 8.210 nan 0.000 0.457 69 Y N 4.441 124.586 120.300 -0.259 0.000 2.524 69 Y HA 0.520 5.067 4.550 -0.005 0.000 0.344 69 Y C -0.123 175.632 175.900 -0.241 0.000 1.012 69 Y CA -0.839 57.103 58.100 -0.264 0.000 1.068 69 Y CB 2.134 40.193 38.460 -0.670 0.000 1.249 69 Y HN 0.396 nan 8.280 nan 0.000 0.468 70 K N 1.404 121.760 120.400 -0.074 0.000 2.471 70 K HA 0.702 5.016 4.320 -0.009 0.000 0.252 70 K C -2.196 174.412 176.600 0.013 0.000 0.938 70 K CA -0.585 55.557 56.287 -0.241 0.000 0.796 70 K CB 1.410 33.328 32.500 -0.970 0.000 1.161 70 K HN 0.494 nan 8.250 nan 0.000 0.425 71 V N 4.358 124.326 119.914 0.090 0.000 2.328 71 V HA 0.227 4.342 4.120 -0.009 0.000 0.278 71 V C -0.344 175.772 176.094 0.037 0.000 1.021 71 V CA -0.627 61.735 62.300 0.102 0.000 0.838 71 V CB 1.056 32.969 31.823 0.151 0.000 0.999 71 V HN 0.817 nan 8.190 nan 0.000 0.447 72 E N 5.873 126.097 120.200 0.039 0.000 2.146 72 E HA 0.493 4.838 4.350 -0.009 0.000 0.282 72 E C -1.141 175.448 176.600 -0.017 0.000 0.989 72 E CA -0.555 55.818 56.400 -0.045 0.000 0.799 72 E CB 1.146 30.782 29.700 -0.106 0.000 1.088 72 E HN 0.646 nan 8.360 nan 0.000 0.397 73 I N 4.104 124.645 120.570 -0.049 0.000 2.362 73 I HA 0.142 4.306 4.170 -0.009 0.000 0.289 73 I C -0.483 175.630 176.117 -0.006 0.000 0.994 73 I CA -0.824 60.445 61.300 -0.052 0.000 1.158 73 I CB 1.520 39.445 38.000 -0.125 0.000 1.315 73 I HN 0.434 nan 8.210 nan 0.000 0.451 74 D N 5.243 125.662 120.400 0.032 0.000 2.619 74 D HA 0.031 4.665 4.640 -0.009 0.000 0.224 74 D C 1.624 177.970 176.300 0.075 0.000 1.133 74 D CA 0.087 54.144 54.000 0.096 0.000 1.017 74 D CB 0.637 41.512 40.800 0.125 0.000 1.077 74 D HN 0.631 nan 8.370 nan 0.000 0.503 75 T N -1.725 112.871 114.554 0.071 0.000 2.867 75 T HA -0.188 4.156 4.350 -0.009 0.000 0.268 75 T C 1.747 176.591 174.700 0.240 0.000 1.057 75 T CA 0.701 62.852 62.100 0.085 0.000 1.136 75 T CB 0.224 69.166 68.868 0.123 0.000 0.874 75 T HN 0.207 nan 8.240 nan 0.000 0.466 76 K N 1.063 121.601 120.400 0.229 0.000 2.057 76 K HA -0.066 4.248 4.320 -0.009 0.000 0.207 76 K C 2.549 179.261 176.600 0.187 0.000 1.049 76 K CA 1.434 57.861 56.287 0.235 0.000 0.931 76 K CB -0.345 32.225 32.500 0.117 0.000 0.714 76 K HN 0.333 nan 8.250 nan 0.000 0.440 77 S N 0.206 115.987 115.700 0.134 0.000 2.370 77 S HA -0.193 4.271 4.470 -0.009 0.000 0.226 77 S C 1.587 176.237 174.600 0.083 0.000 1.033 77 S CA 1.426 59.685 58.200 0.098 0.000 1.011 77 S CB -0.544 62.708 63.200 0.086 0.000 0.852 77 S HN 0.456 nan 8.310 nan 0.000 0.457 78 Y N 0.954 121.215 120.300 -0.066 0.000 2.070 78 Y HA -0.243 4.306 4.550 -0.001 0.000 0.280 78 Y C 1.949 177.756 175.900 -0.155 0.000 1.148 78 Y CA 1.520 59.504 58.100 -0.193 0.000 1.125 78 Y CB -0.746 37.477 38.460 -0.395 0.000 0.975 78 Y HN 0.285 nan 8.280 nan 0.000 0.492 79 W N 0.842 122.129 121.300 -0.022 0.000 2.363 79 W HA -0.151 4.505 4.660 -0.007 0.000 0.296 79 W C 2.448 178.899 176.519 -0.113 0.000 1.212 79 W CA 1.442 58.719 57.345 -0.113 0.000 1.260 79 W CB -0.177 29.311 29.460 0.047 0.000 1.131 79 W HN -0.043 nan 8.180 nan 0.000 0.530 80 K N -0.030 120.469 120.400 0.166 0.000 2.097 80 K HA -0.075 4.239 4.320 -0.009 0.000 0.205 80 K C 2.220 178.833 176.600 0.020 0.000 1.050 80 K CA 1.257 57.597 56.287 0.088 0.000 0.938 80 K CB -0.522 32.024 32.500 0.076 0.000 0.718 80 K HN 0.087 nan 8.250 nan 0.000 0.442 81 A N 1.087 123.889 122.820 -0.030 0.000 2.070 81 A HA -0.079 4.235 4.320 -0.009 0.000 0.220 81 A C 1.728 179.261 177.584 -0.086 0.000 1.159 81 A CA 1.073 53.076 52.037 -0.058 0.000 0.656 81 A CB -0.400 18.557 19.000 -0.071 0.000 0.800 81 A HN 0.185 nan 8.150 nan 0.000 0.453 82 L N -1.038 120.112 121.223 -0.121 0.000 2.629 82 L HA 0.235 4.569 4.340 -0.009 0.000 0.230 82 L C 1.483 178.362 176.870 0.015 0.000 1.151 82 L CA 0.381 55.173 54.840 -0.080 0.000 0.924 82 L CB -0.256 41.722 42.059 -0.135 0.000 1.137 82 L HN 0.526 nan 8.230 nan 0.000 0.457 83 G N 0.964 109.778 108.800 0.024 0.000 2.160 83 G HA2 -0.275 3.680 3.960 -0.009 0.000 0.251 83 G HA3 -0.275 3.680 3.960 -0.009 0.000 0.251 83 G C 0.108 175.046 174.900 0.063 0.000 1.008 83 G CA 0.054 45.177 45.100 0.039 0.000 0.724 83 G HN 0.332 nan 8.290 nan 0.000 0.514 84 I N 0.216 120.848 120.570 0.104 0.000 2.530 84 I HA 0.490 4.654 4.170 -0.009 0.000 0.297 84 I C 0.193 176.365 176.117 0.092 0.000 1.011 84 I CA -0.788 60.574 61.300 0.102 0.000 1.107 84 I CB 2.169 40.266 38.000 0.162 0.000 1.285 84 I HN 0.108 nan 8.210 nan 0.000 0.436 85 S N 7.553 123.279 115.700 0.043 0.000 2.512 85 S HA 0.455 4.919 4.470 -0.009 0.000 0.291 85 S C -2.048 172.533 174.600 -0.031 0.000 1.151 85 S CA -1.249 56.969 58.200 0.030 0.000 1.120 85 S CB 0.085 63.307 63.200 0.037 0.000 1.029 85 S HN 0.398 nan 8.310 nan 0.000 0.485 86 P HA 0.298 nan 4.420 nan 0.000 0.284 86 P C 0.453 177.543 177.300 -0.351 0.000 1.292 86 P CA -0.706 62.242 63.100 -0.253 0.000 0.800 86 P CB 0.579 32.212 31.700 -0.112 0.000 1.188 87 F N -0.075 119.420 119.950 -0.760 0.000 2.179 87 F HA 0.077 4.598 4.527 -0.011 0.000 0.292 87 F C 0.991 176.513 175.800 -0.462 0.000 1.089 87 F CA 0.901 58.414 58.000 -0.811 0.000 1.295 87 F CB -0.634 37.691 39.000 -1.126 0.000 1.041 87 F HN 0.266 nan 8.300 nan 0.000 0.487 88 H N 0.301 119.313 119.070 -0.096 0.000 2.505 88 H HA 0.187 4.739 4.556 -0.006 0.000 0.351 88 H C 1.232 176.467 175.328 -0.155 0.000 1.151 88 H CA -0.177 55.814 56.048 -0.094 0.000 1.339 88 H CB 0.782 30.663 29.762 0.198 0.000 1.483 88 H HN 0.023 nan 8.280 nan 0.000 0.558 89 E N 1.259 121.359 120.200 -0.166 0.000 2.072 89 E HA -0.050 4.294 4.350 -0.009 0.000 0.190 89 E C 0.260 176.735 176.600 -0.207 0.000 0.982 89 E CA 1.167 57.393 56.400 -0.289 0.000 0.803 89 E CB 0.189 29.564 29.700 -0.541 0.000 0.755 89 E HN 0.758 nan 8.360 nan 0.000 0.453 90 H N -3.196 115.907 119.070 0.055 0.000 2.917 90 H HA 0.644 5.194 4.556 -0.010 0.000 0.299 90 H C -1.285 173.974 175.328 -0.116 0.000 1.418 90 H CA -0.846 55.192 56.048 -0.016 0.000 1.138 90 H CB 0.903 30.651 29.762 -0.024 0.000 1.830 90 H HN -0.014 nan 8.280 nan 0.000 0.514 91 A N 1.129 123.888 122.820 -0.102 0.000 2.317 91 A HA 0.461 4.775 4.320 -0.009 0.000 0.327 91 A C -0.405 177.130 177.584 -0.081 0.000 1.178 91 A CA -0.725 51.072 52.037 -0.400 0.000 0.817 91 A CB 0.958 19.343 19.000 -1.025 0.000 1.189 91 A HN 0.565 nan 8.150 nan 0.000 0.489 92 E N 1.616 121.841 120.200 0.042 0.000 2.199 92 E HA 0.487 4.831 4.350 -0.009 0.000 0.265 92 E C -1.450 175.195 176.600 0.075 0.000 0.882 92 E CA -0.647 55.773 56.400 0.034 0.000 0.759 92 E CB 2.225 31.953 29.700 0.045 0.000 1.148 92 E HN 0.288 nan 8.360 nan 0.000 0.412 93 V N 3.009 122.972 119.914 0.082 0.000 2.407 93 V HA 0.277 4.391 4.120 -0.009 0.000 0.291 93 V C -0.306 175.941 176.094 0.256 0.000 1.018 93 V CA -0.799 61.601 62.300 0.167 0.000 0.842 93 V CB 1.766 33.685 31.823 0.160 0.000 0.996 93 V HN 0.415 nan 8.190 nan 0.000 0.426 94 V N 6.663 126.732 119.914 0.259 0.000 2.448 94 V HA 0.750 4.864 4.120 -0.009 0.000 0.295 94 V C -0.550 175.768 176.094 0.373 0.000 1.025 94 V CA -0.538 61.906 62.300 0.239 0.000 0.859 94 V CB 1.282 33.204 31.823 0.165 0.000 0.988 94 V HN 0.824 nan 8.190 nan 0.000 0.431 95 F N 0.921 120.953 119.950 0.138 0.000 2.678 95 F HA 0.701 5.228 4.527 0.000 0.000 0.308 95 F C -0.467 175.403 175.800 0.116 0.000 1.118 95 F CA -0.914 57.150 58.000 0.106 0.000 0.959 95 F CB 1.164 40.203 39.000 0.066 0.000 1.305 95 F HN 0.240 nan 8.300 nan 0.000 0.443 96 T N 2.169 116.827 114.554 0.174 0.000 2.856 96 T HA 0.719 5.063 4.350 -0.009 0.000 0.292 96 T C -0.180 174.601 174.700 0.135 0.000 0.980 96 T CA 0.128 62.271 62.100 0.071 0.000 1.091 96 T CB 1.005 69.923 68.868 0.083 0.000 0.936 96 T HN 0.941 nan 8.240 nan 0.000 0.503 97 A N 3.100 125.921 122.820 0.001 0.000 2.374 97 A HA 0.696 5.010 4.320 -0.009 0.000 0.317 97 A C 0.440 177.972 177.584 -0.086 0.000 1.094 97 A CA -1.044 50.927 52.037 -0.110 0.000 0.765 97 A CB 0.369 19.024 19.000 -0.574 0.000 1.268 97 A HN 0.946 nan 8.150 nan 0.000 0.438 98 N N 0.430 119.176 118.700 0.076 0.000 2.741 98 N HA -0.207 4.527 4.740 -0.009 0.000 0.250 98 N C 0.293 175.818 175.510 0.025 0.000 1.115 98 N CA 1.068 54.141 53.050 0.037 0.000 0.724 98 N CB -0.551 37.855 38.487 -0.135 0.000 1.090 98 N HN 0.831 nan 8.380 nan 0.000 0.558 99 D N -0.500 119.933 120.400 0.054 0.000 2.349 99 D HA -0.018 4.617 4.640 -0.009 0.000 0.215 99 D C 0.321 176.642 176.300 0.035 0.000 1.016 99 D CA 0.676 54.695 54.000 0.031 0.000 0.870 99 D CB -0.045 40.772 40.800 0.027 0.000 0.917 99 D HN 0.350 nan 8.370 nan 0.000 0.524 100 S N -0.261 115.468 115.700 0.049 0.000 2.312 100 S HA 0.584 5.048 4.470 -0.009 0.000 0.211 100 S C 0.634 175.253 174.600 0.032 0.000 1.315 100 S CA -0.186 58.034 58.200 0.034 0.000 1.267 100 S CB 0.380 63.600 63.200 0.032 0.000 1.072 100 S HN 0.580 nan 8.310 nan 0.000 0.490 101 G N 1.903 110.722 108.800 0.031 0.000 2.663 101 G HA2 -0.004 3.951 3.960 -0.009 0.000 0.686 101 G HA3 -0.004 3.951 3.960 -0.009 0.000 0.686 101 G C -3.470 171.457 174.900 0.046 0.000 1.288 101 G CA -1.224 43.894 45.100 0.030 0.000 0.836 101 G HN 0.363 nan 8.290 nan 0.000 0.584 102 P HA 0.373 nan 4.420 nan 0.000 0.267 102 P C -0.056 177.283 177.300 0.065 0.000 1.205 102 P CA 0.088 63.237 63.100 0.082 0.000 0.765 102 P CB 0.607 32.355 31.700 0.081 0.000 0.828 103 R N 2.668 123.223 120.500 0.092 0.000 2.919 103 R HA 0.557 4.892 4.340 -0.009 0.000 0.260 103 R C -0.111 176.136 176.300 -0.090 0.000 1.067 103 R CA -1.089 54.940 56.100 -0.118 0.000 1.003 103 R CB 1.123 31.162 30.300 -0.434 0.000 1.192 103 R HN 0.301 nan 8.270 nan 0.000 0.488 104 R N 1.011 121.398 120.500 -0.189 0.000 2.312 104 R HA 0.380 4.715 4.340 -0.009 0.000 0.311 104 R C -0.754 175.377 176.300 -0.281 0.000 1.004 104 R CA -0.485 55.560 56.100 -0.093 0.000 0.902 104 R CB 0.148 30.422 30.300 -0.044 0.000 1.073 104 R HN 0.484 nan 8.270 nan 0.000 0.457 105 Y N -0.039 120.279 120.300 0.031 0.000 2.350 105 Y HA 0.363 4.906 4.550 -0.013 0.000 0.338 105 Y C 0.241 176.092 175.900 -0.081 0.000 0.961 105 Y CA -0.512 57.569 58.100 -0.030 0.000 1.100 105 Y CB 2.321 40.775 38.460 -0.010 0.000 1.179 105 Y HN 0.350 nan 8.280 nan 0.000 0.454 106 T N 5.251 119.815 114.554 0.017 0.000 2.770 106 T HA 0.469 4.814 4.350 -0.009 0.000 0.283 106 T C -0.555 174.113 174.700 -0.054 0.000 0.988 106 T CA -0.524 61.560 62.100 -0.028 0.000 0.957 106 T CB 0.451 69.295 68.868 -0.040 0.000 0.930 106 T HN 0.253 nan 8.240 nan 0.000 0.443 107 I N 3.496 124.022 120.570 -0.073 0.000 2.307 107 I HA 0.523 4.687 4.170 -0.009 0.000 0.289 107 I C 0.518 176.593 176.117 -0.070 0.000 1.021 107 I CA -0.956 60.291 61.300 -0.089 0.000 1.224 107 I CB 0.400 38.347 38.000 -0.088 0.000 1.376 107 I HN 0.657 nan 8.210 nan 0.000 0.470 108 A N 5.626 128.414 122.820 -0.054 0.000 2.312 108 A HA 0.933 5.247 4.320 -0.009 0.000 0.328 108 A C -0.258 177.309 177.584 -0.028 0.000 1.158 108 A CA -0.443 51.566 52.037 -0.047 0.000 0.821 108 A CB 1.324 20.303 19.000 -0.035 0.000 1.170 108 A HN 0.800 nan 8.150 nan 0.000 0.490 109 A N 0.966 123.765 122.820 -0.036 0.000 2.449 109 A HA 0.696 5.011 4.320 -0.009 0.000 0.302 109 A C -1.447 176.138 177.584 0.001 0.000 1.048 109 A CA -0.427 51.608 52.037 -0.004 0.000 0.708 109 A CB 1.367 20.333 19.000 -0.056 0.000 1.274 109 A HN 1.653 nan 8.150 nan 0.000 0.410 110 L N 2.623 123.887 121.223 0.068 0.000 2.343 110 L HA 0.678 5.013 4.340 -0.009 0.000 0.278 110 L C -1.447 175.520 176.870 0.162 0.000 0.996 110 L CA -0.226 54.663 54.840 0.081 0.000 0.831 110 L CB 1.022 43.129 42.059 0.080 0.000 1.232 110 L HN 0.614 nan 8.230 nan 0.000 0.413 111 L N 4.297 125.627 121.223 0.179 0.000 2.307 111 L HA 0.714 5.048 4.340 -0.009 0.000 0.284 111 L C -0.049 177.164 176.870 0.571 0.000 1.023 111 L CA -0.369 54.689 54.840 0.363 0.000 0.810 111 L CB 1.749 43.960 42.059 0.253 0.000 1.231 111 L HN 0.638 nan 8.230 nan 0.000 0.423 112 S N 2.034 118.055 115.700 0.536 0.000 2.671 112 S HA 0.479 4.944 4.470 -0.009 0.000 0.299 112 S C -2.107 172.528 174.600 0.060 0.000 1.116 112 S CA -1.007 57.393 58.200 0.333 0.000 0.912 112 S CB 2.351 65.659 63.200 0.181 0.000 1.130 112 S HN 0.358 nan 8.310 nan 0.000 0.501 113 P HA 0.022 nan 4.420 nan 0.000 0.219 113 P C 0.053 177.272 177.300 -0.135 0.000 1.150 113 P CA 1.154 63.822 63.100 -0.720 0.000 0.814 113 P CB 0.066 31.390 31.700 -0.627 0.000 0.787 114 Y N -1.598 118.671 120.300 -0.053 0.000 2.607 114 Y HA 0.468 5.012 4.550 -0.010 0.000 0.266 114 Y C 0.543 176.543 175.900 0.167 0.000 1.178 114 Y CA -0.051 58.069 58.100 0.032 0.000 1.226 114 Y CB 0.454 38.849 38.460 -0.108 0.000 1.144 114 Y HN -0.190 nan 8.280 nan 0.000 0.528 115 S N 0.035 115.954 115.700 0.365 0.000 2.542 115 S HA 0.594 5.059 4.470 -0.009 0.000 0.276 115 S C -1.690 173.053 174.600 0.238 0.000 1.148 115 S CA -0.564 57.779 58.200 0.239 0.000 0.886 115 S CB 0.530 63.804 63.200 0.125 0.000 1.109 115 S HN 0.206 nan 8.310 nan 0.000 0.458 116 Y N 0.154 120.474 120.300 0.033 0.000 2.615 116 Y HA 0.866 5.408 4.550 -0.013 0.000 0.341 116 Y C -0.495 175.410 175.900 0.008 0.000 1.089 116 Y CA -1.026 57.090 58.100 0.028 0.000 1.049 116 Y CB 1.155 39.610 38.460 -0.008 0.000 1.296 116 Y HN 0.503 nan 8.280 nan 0.000 0.470 117 S N 0.544 116.360 115.700 0.194 0.000 2.536 117 S HA 0.733 5.198 4.470 -0.009 0.000 0.298 117 S C -1.237 173.473 174.600 0.183 0.000 1.083 117 S CA -0.317 57.946 58.200 0.104 0.000 0.995 117 S CB 1.644 64.882 63.200 0.064 0.000 1.058 117 S HN 0.987 nan 8.310 nan 0.000 0.488 118 T N 2.331 116.968 114.554 0.138 0.000 2.912 118 T HA 0.708 5.052 4.350 -0.009 0.000 0.299 118 T C -1.322 173.406 174.700 0.047 0.000 1.052 118 T CA -0.225 61.936 62.100 0.103 0.000 0.996 118 T CB 1.524 70.474 68.868 0.137 0.000 1.070 118 T HN 0.590 nan 8.240 nan 0.000 0.465 119 T N 2.813 117.376 114.554 0.015 0.000 2.912 119 T HA 0.764 5.108 4.350 -0.009 0.000 0.299 119 T C -0.949 173.731 174.700 -0.033 0.000 1.052 119 T CA -0.616 61.481 62.100 -0.004 0.000 0.996 119 T CB 1.579 70.445 68.868 -0.003 0.000 1.070 119 T HN 0.881 nan 8.240 nan 0.000 0.465 120 A N 2.244 125.037 122.820 -0.044 0.000 2.303 120 A HA 0.759 5.073 4.320 -0.009 0.000 0.320 120 A C -0.578 176.978 177.584 -0.047 0.000 1.192 120 A CA -0.594 51.400 52.037 -0.072 0.000 0.821 120 A CB 0.709 19.641 19.000 -0.114 0.000 1.188 120 A HN 0.666 nan 8.150 nan 0.000 0.492 121 V N 3.424 123.308 119.914 -0.050 0.000 2.370 121 V HA 0.443 4.558 4.120 -0.009 0.000 0.283 121 V C -0.386 175.656 176.094 -0.086 0.000 1.023 121 V CA -0.429 61.839 62.300 -0.053 0.000 0.857 121 V CB 1.308 33.104 31.823 -0.044 0.000 0.985 121 V HN 0.617 nan 8.190 nan 0.000 0.443 122 V N 4.616 124.463 119.914 -0.113 0.000 2.444 122 V HA 0.691 4.806 4.120 -0.009 0.000 0.294 122 V C 0.194 176.175 176.094 -0.188 0.000 1.022 122 V CA -0.313 61.847 62.300 -0.233 0.000 0.850 122 V CB 1.991 33.675 31.823 -0.231 0.000 0.992 122 V HN 1.020 nan 8.190 nan 0.000 0.426 123 T N 0.646 115.077 114.554 -0.205 0.000 2.916 123 T HA 0.498 4.842 4.350 -0.009 0.000 0.292 123 T C -0.596 174.026 174.700 -0.130 0.000 1.055 123 T CA -0.843 61.181 62.100 -0.128 0.000 1.009 123 T CB 2.059 70.876 68.868 -0.084 0.000 1.118 123 T HN 0.410 nan 8.240 nan 0.000 0.497 124 N N 3.147 121.798 118.700 -0.082 0.000 2.414 124 N HA 0.362 5.097 4.740 -0.009 0.000 0.256 124 N C -1.673 173.814 175.510 -0.039 0.000 1.029 124 N CA -1.405 51.608 53.050 -0.061 0.000 0.948 124 N CB 0.620 39.083 38.487 -0.040 0.000 1.102 124 N HN 0.650 nan 8.380 nan 0.000 0.496 125 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 0.012 0.000 0.726