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 2noy_1_A DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGELHGLT DATA SEQUENCE TEEEFVEGIY KVEIDTKSYW KALGSSPFHE HAEVVFTAND SGPRRYTIAA DATA SEQUENCE LLSPYSYSTT AVVTNP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 10 C HA 0.000 nan 4.460 nan 0.000 0.325 10 C C 0.000 174.999 174.990 0.015 0.000 1.270 10 C CA 0.000 59.032 59.018 0.023 0.000 1.963 10 C CB 0.000 27.774 27.740 0.057 0.000 2.134 11 P HA 0.178 nan 4.420 nan 0.000 0.245 11 P C -0.097 177.171 177.300 -0.053 0.000 1.206 11 P CA 0.377 63.504 63.100 0.046 0.000 0.781 11 P CB 0.409 32.221 31.700 0.186 0.000 0.994 12 L N 0.146 121.248 121.223 -0.202 0.000 2.476 12 L HA 0.605 4.946 4.340 0.001 0.000 0.269 12 L C -1.137 175.644 176.870 -0.148 0.000 0.965 12 L CA -0.699 54.002 54.840 -0.232 0.000 0.845 12 L CB 2.051 43.787 42.059 -0.539 0.000 1.259 12 L HN -0.214 nan 8.230 nan 0.000 0.403 13 M N 5.203 124.735 119.600 -0.113 0.000 2.501 13 M HA 0.671 5.152 4.480 0.001 0.000 0.293 13 M C -1.980 174.222 176.300 -0.163 0.000 1.192 13 M CA -0.592 54.601 55.300 -0.178 0.000 0.886 13 M CB 2.355 34.839 32.600 -0.193 0.000 1.710 13 M HN 0.348 nan 8.290 nan 0.000 0.457 14 V N 3.766 123.557 119.914 -0.205 0.000 2.656 14 V HA 0.575 4.695 4.120 0.001 0.000 0.307 14 V C -0.733 175.255 176.094 -0.177 0.000 1.051 14 V CA -0.826 61.381 62.300 -0.155 0.000 0.893 14 V CB 2.144 33.892 31.823 -0.126 0.000 0.999 14 V HN 0.853 nan 8.190 nan 0.000 0.426 15 K N 3.175 123.494 120.400 -0.135 0.000 2.397 15 K HA 0.822 5.143 4.320 0.001 0.000 0.253 15 K C -1.885 174.650 176.600 -0.108 0.000 0.932 15 K CA -0.474 55.740 56.287 -0.122 0.000 0.795 15 K CB 2.198 34.642 32.500 -0.093 0.000 1.159 15 K HN 0.488 nan 8.250 nan 0.000 0.424 16 V N 5.554 125.393 119.914 -0.126 0.000 2.531 16 V HA 0.471 4.591 4.120 0.001 0.000 0.301 16 V C -0.667 175.339 176.094 -0.147 0.000 1.034 16 V CA -0.881 61.327 62.300 -0.153 0.000 0.865 16 V CB 1.554 33.238 31.823 -0.232 0.000 0.995 16 V HN 0.700 nan 8.190 nan 0.000 0.424 17 L N 3.133 124.292 121.223 -0.106 0.000 2.342 17 L HA 0.632 4.973 4.340 0.001 0.000 0.271 17 L C -0.657 176.184 176.870 -0.049 0.000 1.008 17 L CA -0.588 54.214 54.840 -0.064 0.000 0.818 17 L CB 2.197 44.251 42.059 -0.009 0.000 1.296 17 L HN 0.568 nan 8.230 nan 0.000 0.427 18 D N 1.545 121.939 120.400 -0.009 0.000 2.359 18 D HA 0.322 4.963 4.640 0.001 0.000 0.230 18 D C 0.465 176.880 176.300 0.191 0.000 1.118 18 D CA -0.282 53.781 54.000 0.105 0.000 0.844 18 D CB 2.165 43.040 40.800 0.126 0.000 1.059 18 D HN 0.615 nan 8.370 nan 0.000 0.493 19 A N 3.390 126.368 122.820 0.264 0.000 2.167 19 A HA 0.021 4.342 4.320 0.001 0.000 0.214 19 A C 1.924 179.628 177.584 0.200 0.000 1.151 19 A CA 0.413 52.570 52.037 0.200 0.000 0.735 19 A CB 0.138 19.247 19.000 0.182 0.000 0.802 19 A HN 0.490 nan 8.150 nan 0.000 0.467 20 V N -0.727 119.360 119.914 0.287 0.000 2.446 20 V HA -0.072 4.049 4.120 0.001 0.000 0.244 20 V C 2.417 178.618 176.094 0.177 0.000 1.039 20 V CA 1.853 64.291 62.300 0.230 0.000 1.045 20 V CB -0.506 31.508 31.823 0.317 0.000 0.681 20 V HN 0.498 nan 8.190 nan 0.000 0.459 21 R N -0.179 120.436 120.500 0.192 0.000 2.290 21 R HA 0.284 4.624 4.340 0.001 0.000 0.197 21 R C 1.351 177.710 176.300 0.099 0.000 0.913 21 R CA 0.629 56.809 56.100 0.133 0.000 1.040 21 R CB 0.316 30.697 30.300 0.135 0.000 0.992 21 R HN 0.530 nan 8.270 nan 0.000 0.500 22 G N 1.576 110.437 108.800 0.102 0.000 2.350 22 G HA2 -0.287 3.674 3.960 0.001 0.000 0.298 22 G HA3 -0.287 3.674 3.960 0.001 0.000 0.298 22 G C -0.252 174.683 174.900 0.058 0.000 1.037 22 G CA 0.635 45.779 45.100 0.073 0.000 1.074 22 G HN 0.429 nan 8.290 nan 0.000 0.511 23 S N -1.124 114.613 115.700 0.061 0.000 2.607 23 S HA 0.894 5.365 4.470 0.001 0.000 0.273 23 S C -2.832 171.781 174.600 0.022 0.000 1.148 23 S CA -1.253 56.972 58.200 0.043 0.000 0.833 23 S CB 3.255 66.487 63.200 0.054 0.000 1.130 23 S HN 0.210 nan 8.310 nan 0.000 0.470 24 P HA 0.295 nan 4.420 nan 0.000 0.268 24 P C -0.865 176.406 177.300 -0.048 0.000 1.208 24 P CA -0.076 63.005 63.100 -0.031 0.000 0.777 24 P CB 0.205 31.891 31.700 -0.023 0.000 0.875 25 A N 3.717 126.445 122.820 -0.153 0.000 2.294 25 A HA 0.491 4.812 4.320 0.001 0.000 0.316 25 A C 0.188 177.647 177.584 -0.208 0.000 1.359 25 A CA -0.624 51.221 52.037 -0.320 0.000 0.956 25 A CB -0.594 17.943 19.000 -0.772 0.000 1.155 25 A HN 0.435 nan 8.150 nan 0.000 0.544 26 I N 1.526 122.096 120.570 0.000 0.000 2.488 26 I HA 0.222 4.392 4.170 0.001 0.000 0.299 26 I C 0.531 176.673 176.117 0.043 0.000 0.984 26 I CA -0.411 60.895 61.300 0.009 0.000 1.250 26 I CB 1.096 39.118 38.000 0.037 0.000 1.389 26 I HN 0.912 nan 8.210 nan 0.000 0.488 27 N N 1.455 120.156 118.700 0.000 0.000 2.747 27 N HA -0.143 4.598 4.740 0.001 0.000 0.249 27 N C -0.843 174.675 175.510 0.013 0.000 1.107 27 N CA -0.208 52.847 53.050 0.008 0.000 0.707 27 N CB -0.982 37.522 38.487 0.029 0.000 1.054 27 N HN 0.174 nan 8.380 nan 0.000 0.555 28 V N 0.785 120.670 119.914 -0.048 0.000 2.461 28 V HA 0.529 4.650 4.120 0.001 0.000 0.275 28 V C 0.898 176.952 176.094 -0.068 0.000 1.047 28 V CA -0.421 61.832 62.300 -0.077 0.000 0.955 28 V CB 1.349 33.032 31.823 -0.232 0.000 0.988 28 V HN 0.326 nan 8.190 nan 0.000 0.471 29 A N 5.480 128.284 122.820 -0.026 0.000 2.401 29 A HA 0.630 4.951 4.320 0.001 0.000 0.259 29 A C -0.371 177.187 177.584 -0.043 0.000 1.103 29 A CA -0.204 51.814 52.037 -0.033 0.000 0.789 29 A CB 0.447 19.483 19.000 0.060 0.000 1.035 29 A HN 0.720 nan 8.150 nan 0.000 0.491 30 V N 4.536 124.363 119.914 -0.146 0.000 2.577 30 V HA 0.376 4.496 4.120 0.001 0.000 0.303 30 V C -0.590 175.332 176.094 -0.287 0.000 1.042 30 V CA -0.591 61.634 62.300 -0.126 0.000 0.872 30 V CB 1.598 33.348 31.823 -0.121 0.000 0.998 30 V HN 0.956 nan 8.190 nan 0.000 0.423 31 H N 2.865 121.883 119.070 -0.087 0.000 2.489 31 H HA 0.660 5.217 4.556 0.001 0.000 0.343 31 H C -1.133 174.042 175.328 -0.256 0.000 1.086 31 H CA -0.454 55.469 56.048 -0.209 0.000 1.198 31 H CB 2.585 32.258 29.762 -0.149 0.000 1.490 31 H HN 0.409 nan 8.280 nan 0.000 0.504 32 V N 4.828 124.562 119.914 -0.301 0.000 2.495 32 V HA 0.349 4.470 4.120 0.001 0.000 0.298 32 V C -0.611 175.302 176.094 -0.302 0.000 1.031 32 V CA -0.616 61.620 62.300 -0.106 0.000 0.871 32 V CB 1.189 33.101 31.823 0.148 0.000 0.988 32 V HN 0.478 nan 8.190 nan 0.000 0.432 33 F N 2.713 122.754 119.950 0.152 0.000 2.579 33 F HA 0.743 5.271 4.527 0.001 0.000 0.324 33 F C 0.158 176.080 175.800 0.204 0.000 1.058 33 F CA -0.867 57.251 58.000 0.197 0.000 0.944 33 F CB 1.867 40.904 39.000 0.061 0.000 1.245 33 F HN 0.299 nan 8.300 nan 0.000 0.477 34 R N 2.025 122.744 120.500 0.365 0.000 2.502 34 R HA 0.304 4.644 4.340 0.001 0.000 0.300 34 R C -1.052 175.234 176.300 -0.023 0.000 0.984 34 R CA -0.822 55.197 56.100 -0.134 0.000 0.882 34 R CB 1.592 31.558 30.300 -0.557 0.000 1.180 34 R HN 0.762 nan 8.270 nan 0.000 0.444 35 K N 3.039 123.293 120.400 -0.242 0.000 2.436 35 K HA 0.115 4.435 4.320 0.001 0.000 0.282 35 K C -0.330 176.069 176.600 -0.335 0.000 1.044 35 K CA 0.142 56.101 56.287 -0.547 0.000 1.028 35 K CB 0.674 32.681 32.500 -0.820 0.000 0.919 35 K HN 0.647 nan 8.250 nan 0.000 0.474 36 A N 3.634 126.303 122.820 -0.252 0.000 2.272 36 A HA 0.406 4.727 4.320 0.001 0.000 0.275 36 A C 1.254 178.737 177.584 -0.168 0.000 1.096 36 A CA 0.370 52.313 52.037 -0.156 0.000 0.822 36 A CB 0.509 19.456 19.000 -0.088 0.000 1.088 36 A HN 0.928 nan 8.150 nan 0.000 0.495 37 A N 0.320 123.070 122.820 -0.116 0.000 1.958 37 A HA -0.208 4.113 4.320 0.001 0.000 0.221 37 A C 1.339 178.860 177.584 -0.106 0.000 1.178 37 A CA 2.331 54.307 52.037 -0.102 0.000 0.642 37 A CB -0.783 18.176 19.000 -0.068 0.000 0.816 37 A HN 0.912 nan 8.150 nan 0.000 0.453 38 D N -2.307 118.032 120.400 -0.102 0.000 2.319 38 D HA 0.080 4.721 4.640 0.001 0.000 0.230 38 D C -0.095 176.124 176.300 -0.135 0.000 1.094 38 D CA 0.619 54.560 54.000 -0.098 0.000 0.856 38 D CB -0.259 40.498 40.800 -0.071 0.000 0.915 38 D HN 0.352 nan 8.370 nan 0.000 0.517 39 D N -0.606 119.678 120.400 -0.193 0.000 3.028 39 D HA -0.150 4.491 4.640 0.001 0.000 0.207 39 D C -0.146 175.943 176.300 -0.352 0.000 1.100 39 D CA 1.455 55.289 54.000 -0.276 0.000 0.995 39 D CB -1.804 38.871 40.800 -0.207 0.000 1.108 39 D HN 0.585 nan 8.370 nan 0.000 0.421 40 T N -2.895 111.497 114.554 -0.270 0.000 2.899 40 T HA 0.456 4.807 4.350 0.001 0.000 0.284 40 T C 0.264 174.789 174.700 -0.291 0.000 1.004 40 T CA -0.617 61.341 62.100 -0.238 0.000 1.043 40 T CB 0.992 69.809 68.868 -0.085 0.000 1.013 40 T HN 0.154 nan 8.240 nan 0.000 0.518 41 W N 1.553 122.820 121.300 -0.056 0.000 2.388 41 W HA 0.365 5.026 4.660 0.001 0.000 0.308 41 W C 0.578 177.151 176.519 0.089 0.000 1.263 41 W CA -0.668 56.661 57.345 -0.026 0.000 1.286 41 W CB 0.331 29.693 29.460 -0.164 0.000 1.294 41 W HN 0.651 nan 8.180 nan 0.000 0.493 42 E N 4.944 125.372 120.200 0.380 0.000 2.216 42 E HA 0.222 4.573 4.350 0.001 0.000 0.279 42 E C -2.182 174.695 176.600 0.460 0.000 0.997 42 E CA -2.118 54.484 56.400 0.337 0.000 0.817 42 E CB 0.934 30.750 29.700 0.194 0.000 1.096 42 E HN -0.040 nan 8.360 nan 0.000 0.393 43 P HA -0.078 nan 4.420 nan 0.000 0.264 43 P C -0.814 176.570 177.300 0.140 0.000 1.193 43 P CA 0.478 63.669 63.100 0.150 0.000 0.763 43 P CB 0.287 32.049 31.700 0.104 0.000 0.810 44 F N 3.767 123.659 119.950 -0.097 0.000 2.537 44 F HA 0.585 5.113 4.527 0.001 0.000 0.277 44 F C 0.199 175.975 175.800 -0.040 0.000 1.013 44 F CA 0.546 58.553 58.000 0.011 0.000 1.332 44 F CB 0.391 39.482 39.000 0.153 0.000 1.108 44 F HN 0.371 nan 8.300 nan 0.000 0.679 45 A N -0.351 122.387 122.820 -0.136 0.000 2.601 45 A HA 0.657 4.978 4.320 0.001 0.000 0.291 45 A C -1.157 176.294 177.584 -0.223 0.000 1.075 45 A CA 0.048 51.947 52.037 -0.229 0.000 0.671 45 A CB 0.623 19.477 19.000 -0.244 0.000 1.277 45 A HN 0.535 nan 8.150 nan 0.000 0.417 46 S N -0.776 114.777 115.700 -0.246 0.000 2.588 46 S HA 0.969 5.440 4.470 0.001 0.000 0.269 46 S C -0.258 174.174 174.600 -0.279 0.000 1.157 46 S CA 0.026 58.013 58.200 -0.354 0.000 0.824 46 S CB 1.235 64.098 63.200 -0.562 0.000 1.126 46 S HN 2.684 nan 8.310 nan 0.000 0.464 47 G N 0.423 109.041 108.800 -0.304 0.000 2.430 47 G HA2 0.576 4.536 3.960 0.001 0.000 0.300 47 G HA3 0.576 4.536 3.960 0.001 0.000 0.300 47 G C -2.316 172.475 174.900 -0.181 0.000 1.330 47 G CA -0.897 44.083 45.100 -0.199 0.000 0.813 47 G HN 0.746 nan 8.290 nan 0.000 0.487 48 K N 0.279 120.607 120.400 -0.121 0.000 2.316 48 K HA 0.639 4.960 4.320 0.001 0.000 0.251 48 K C 0.200 176.751 176.600 -0.083 0.000 0.934 48 K CA -0.614 55.617 56.287 -0.094 0.000 0.802 48 K CB 1.987 34.449 32.500 -0.063 0.000 1.171 48 K HN 0.790 nan 8.250 nan 0.000 0.426 49 T N -0.731 113.769 114.554 -0.089 0.000 2.926 49 T HA 0.114 4.465 4.350 0.001 0.000 0.307 49 T C 0.728 175.397 174.700 -0.052 0.000 1.059 49 T CA -0.721 61.327 62.100 -0.087 0.000 1.122 49 T CB 0.918 69.716 68.868 -0.116 0.000 0.972 49 T HN 0.561 nan 8.240 nan 0.000 0.545 50 S N 1.449 117.129 115.700 -0.032 0.000 2.632 50 S HA 0.244 4.715 4.470 0.001 0.000 0.267 50 S C 1.138 175.732 174.600 -0.010 0.000 1.193 50 S CA -0.808 57.386 58.200 -0.009 0.000 1.003 50 S CB 0.301 63.512 63.200 0.018 0.000 1.073 50 S HN 0.787 nan 8.310 nan 0.000 0.553 51 E N 0.559 120.758 120.200 -0.001 0.000 2.267 51 E HA -0.125 4.226 4.350 0.001 0.000 0.197 51 E C 1.753 178.353 176.600 0.001 0.000 0.998 51 E CA 1.371 57.772 56.400 0.001 0.000 0.830 51 E CB -0.239 29.463 29.700 0.003 0.000 0.751 51 E HN 0.759 nan 8.360 nan 0.000 0.491 52 S N -1.224 114.478 115.700 0.004 0.000 2.575 52 S HA 0.190 4.661 4.470 0.001 0.000 0.215 52 S C 1.479 176.071 174.600 -0.014 0.000 0.966 52 S CA 0.331 58.534 58.200 0.005 0.000 0.911 52 S CB 0.631 63.846 63.200 0.025 0.000 0.780 52 S HN 0.322 nan 8.310 nan 0.000 0.514 53 G N 0.613 109.392 108.800 -0.035 0.000 2.162 53 G HA2 -0.252 3.708 3.960 0.001 0.000 0.260 53 G HA3 -0.252 3.708 3.960 0.001 0.000 0.260 53 G C -0.265 174.580 174.900 -0.092 0.000 0.976 53 G CA 0.335 45.390 45.100 -0.076 0.000 0.655 53 G HN 0.629 nan 8.290 nan 0.000 0.533 54 E N -0.826 119.332 120.200 -0.069 0.000 2.214 54 E HA 0.679 5.029 4.350 0.001 0.000 0.274 54 E C -0.714 175.791 176.600 -0.159 0.000 0.977 54 E CA -0.997 55.319 56.400 -0.140 0.000 0.827 54 E CB 2.074 31.724 29.700 -0.083 0.000 1.130 54 E HN 0.204 nan 8.360 nan 0.000 0.394 55 L N 3.270 124.322 121.223 -0.286 0.000 2.406 55 L HA 0.308 4.648 4.340 0.001 0.000 0.270 55 L C -1.373 175.300 176.870 -0.329 0.000 0.982 55 L CA -0.319 54.394 54.840 -0.211 0.000 0.843 55 L CB 0.738 42.699 42.059 -0.163 0.000 1.225 55 L HN 0.565 nan 8.230 nan 0.000 0.412 56 H N 3.172 122.202 119.070 -0.068 0.000 2.651 56 H HA 0.587 5.144 4.556 0.001 0.000 0.353 56 H C 0.701 175.985 175.328 -0.074 0.000 1.178 56 H CA -0.100 55.909 56.048 -0.066 0.000 1.224 56 H CB 2.023 31.753 29.762 -0.053 0.000 1.702 56 H HN 0.787 nan 8.280 nan 0.000 0.550 57 G N 0.922 109.758 108.800 0.062 0.000 2.143 57 G HA2 -0.264 3.697 3.960 0.001 0.000 0.248 57 G HA3 -0.264 3.697 3.960 0.001 0.000 0.248 57 G C 1.043 175.909 174.900 -0.058 0.000 0.991 57 G CA 0.521 45.619 45.100 -0.003 0.000 0.689 57 G HN 0.544 nan 8.290 nan 0.000 0.522 58 L N -0.955 120.218 121.223 -0.084 0.000 2.141 58 L HA 0.188 4.528 4.340 0.001 0.000 0.209 58 L C 1.702 178.482 176.870 -0.151 0.000 1.094 58 L CA 1.971 56.739 54.840 -0.119 0.000 0.763 58 L CB 0.012 42.005 42.059 -0.110 0.000 0.908 58 L HN 0.489 nan 8.230 nan 0.000 0.437 59 T N -2.390 112.093 114.554 -0.118 0.000 2.665 59 T HA 0.414 4.765 4.350 0.001 0.000 0.303 59 T C -0.932 173.751 174.700 -0.029 0.000 1.334 59 T CA -0.178 61.865 62.100 -0.095 0.000 1.011 59 T CB 1.643 70.524 68.868 0.022 0.000 1.573 59 T HN 0.127 nan 8.240 nan 0.000 0.492 60 T N -1.146 113.436 114.554 0.045 0.000 2.930 60 T HA 0.542 4.893 4.350 0.001 0.000 0.290 60 T C 0.954 175.750 174.700 0.161 0.000 1.052 60 T CA -0.531 61.612 62.100 0.072 0.000 1.017 60 T CB 1.763 70.664 68.868 0.055 0.000 1.137 60 T HN 0.686 nan 8.240 nan 0.000 0.511 61 E N 0.268 120.554 120.200 0.144 0.000 2.097 61 E HA -0.221 4.130 4.350 0.001 0.000 0.196 61 E C 1.566 178.280 176.600 0.191 0.000 1.000 61 E CA 1.827 58.337 56.400 0.184 0.000 0.804 61 E CB -0.025 29.750 29.700 0.124 0.000 0.740 61 E HN 0.768 nan 8.360 nan 0.000 0.454 62 E N 0.443 120.729 120.200 0.143 0.000 2.077 62 E HA -0.200 4.151 4.350 0.001 0.000 0.193 62 E C 1.848 178.552 176.600 0.173 0.000 0.989 62 E CA 1.345 57.821 56.400 0.127 0.000 0.800 62 E CB -0.165 29.588 29.700 0.088 0.000 0.746 62 E HN 0.337 nan 8.360 nan 0.000 0.452 63 E N -0.572 119.758 120.200 0.216 0.000 2.158 63 E HA -0.087 4.264 4.350 0.001 0.000 0.191 63 E C -0.008 176.903 176.600 0.518 0.000 0.982 63 E CA 0.012 56.591 56.400 0.298 0.000 0.823 63 E CB 0.050 29.875 29.700 0.208 0.000 0.766 63 E HN 0.159 nan 8.360 nan 0.000 0.468 64 F N 3.225 123.351 119.950 0.294 0.000 2.659 64 F HA 0.122 4.650 4.527 0.001 0.000 0.360 64 F C 0.075 175.962 175.800 0.144 0.000 1.218 64 F CA -1.052 57.088 58.000 0.233 0.000 1.317 64 F CB -0.571 38.505 39.000 0.126 0.000 1.697 64 F HN -0.218 nan 8.300 nan 0.000 0.637 65 V N 0.248 120.228 119.914 0.109 0.000 3.441 65 V HA 0.323 4.444 4.120 0.001 0.000 0.300 65 V C 0.574 176.592 176.094 -0.126 0.000 1.062 65 V CA -1.209 61.090 62.300 -0.001 0.000 1.064 65 V CB 0.386 32.245 31.823 0.059 0.000 1.197 65 V HN 0.392 nan 8.190 nan 0.000 0.451 66 E N 0.613 120.757 120.200 -0.093 0.000 2.481 66 E HA 0.445 4.796 4.350 0.001 0.000 0.263 66 E C 0.285 176.824 176.600 -0.101 0.000 0.992 66 E CA 1.046 57.389 56.400 -0.094 0.000 0.938 66 E CB 0.450 30.114 29.700 -0.060 0.000 0.933 66 E HN 1.164 nan 8.360 nan 0.000 0.453 67 G N 1.563 110.294 108.800 -0.115 0.000 2.313 67 G HA2 0.251 4.211 3.960 0.001 0.000 0.296 67 G HA3 0.251 4.211 3.960 0.001 0.000 0.296 67 G C -1.329 173.390 174.900 -0.302 0.000 1.356 67 G CA -1.059 43.869 45.100 -0.288 0.000 0.833 67 G HN 0.388 nan 8.290 nan 0.000 0.552 68 I N 0.808 121.148 120.570 -0.382 0.000 2.331 68 I HA 0.428 4.599 4.170 0.001 0.000 0.292 68 I C -0.773 175.128 176.117 -0.361 0.000 0.998 68 I CA -0.569 60.578 61.300 -0.254 0.000 1.267 68 I CB 1.042 38.961 38.000 -0.135 0.000 1.386 68 I HN 0.372 nan 8.210 nan 0.000 0.476 69 Y N 5.037 125.111 120.300 -0.376 0.000 2.446 69 Y HA 0.481 5.031 4.550 0.001 0.000 0.338 69 Y C 0.025 175.754 175.900 -0.285 0.000 1.055 69 Y CA -0.827 57.058 58.100 -0.360 0.000 1.101 69 Y CB 1.775 39.804 38.460 -0.719 0.000 1.221 69 Y HN 0.394 nan 8.280 nan 0.000 0.460 70 K N 1.889 122.248 120.400 -0.067 0.000 2.376 70 K HA 0.696 5.017 4.320 0.001 0.000 0.257 70 K C -2.054 174.569 176.600 0.038 0.000 0.939 70 K CA -0.587 55.567 56.287 -0.223 0.000 0.809 70 K CB 1.264 33.195 32.500 -0.949 0.000 1.121 70 K HN 0.531 nan 8.250 nan 0.000 0.425 71 V N 4.443 124.418 119.914 0.102 0.000 2.334 71 V HA 0.247 4.367 4.120 0.001 0.000 0.281 71 V C -0.563 175.557 176.094 0.043 0.000 1.016 71 V CA -0.637 61.730 62.300 0.112 0.000 0.832 71 V CB 1.221 33.134 31.823 0.150 0.000 0.999 71 V HN 0.813 nan 8.190 nan 0.000 0.439 72 E N 5.215 125.445 120.200 0.050 0.000 2.081 72 E HA 0.477 4.828 4.350 0.001 0.000 0.276 72 E C -0.882 175.717 176.600 -0.003 0.000 0.950 72 E CA -0.384 55.987 56.400 -0.049 0.000 0.776 72 E CB 1.862 31.480 29.700 -0.136 0.000 1.094 72 E HN 0.580 nan 8.360 nan 0.000 0.402 73 I N 2.864 123.415 120.570 -0.031 0.000 2.315 73 I HA 0.089 4.260 4.170 0.001 0.000 0.291 73 I C -0.044 176.081 176.117 0.012 0.000 1.006 73 I CA -0.575 60.704 61.300 -0.035 0.000 1.265 73 I CB 0.957 38.895 38.000 -0.103 0.000 1.387 73 I HN 0.281 nan 8.210 nan 0.000 0.475 74 D N 4.932 125.356 120.400 0.040 0.000 2.600 74 D HA 0.010 4.650 4.640 0.001 0.000 0.226 74 D C 1.659 178.000 176.300 0.068 0.000 1.119 74 D CA 0.118 54.170 54.000 0.086 0.000 1.051 74 D CB 0.497 41.359 40.800 0.104 0.000 1.106 74 D HN 0.623 nan 8.370 nan 0.000 0.491 75 T N -1.900 112.697 114.554 0.071 0.000 2.915 75 T HA -0.165 4.185 4.350 0.001 0.000 0.269 75 T C 1.747 176.600 174.700 0.255 0.000 1.071 75 T CA 0.673 62.833 62.100 0.099 0.000 1.132 75 T CB 0.221 69.178 68.868 0.147 0.000 0.878 75 T HN 0.191 nan 8.240 nan 0.000 0.479 76 K N 1.026 121.565 120.400 0.232 0.000 2.026 76 K HA -0.081 4.240 4.320 0.001 0.000 0.208 76 K C 2.595 179.314 176.600 0.197 0.000 1.048 76 K CA 1.530 57.959 56.287 0.237 0.000 0.929 76 K CB -0.354 32.228 32.500 0.137 0.000 0.713 76 K HN 0.348 nan 8.250 nan 0.000 0.439 77 S N 0.211 115.994 115.700 0.138 0.000 2.370 77 S HA -0.189 4.281 4.470 0.001 0.000 0.226 77 S C 1.585 176.235 174.600 0.084 0.000 1.033 77 S CA 1.381 59.640 58.200 0.099 0.000 1.011 77 S CB -0.559 62.690 63.200 0.081 0.000 0.852 77 S HN 0.407 nan 8.310 nan 0.000 0.457 78 Y N 1.033 121.296 120.300 -0.062 0.000 2.014 78 Y HA -0.294 4.257 4.550 0.001 0.000 0.272 78 Y C 1.988 177.794 175.900 -0.157 0.000 1.164 78 Y CA 1.696 59.678 58.100 -0.196 0.000 1.114 78 Y CB -0.722 37.493 38.460 -0.407 0.000 0.961 78 Y HN 0.305 nan 8.280 nan 0.000 0.489 79 W N 0.478 121.809 121.300 0.052 0.000 2.381 79 W HA -0.131 4.529 4.660 0.001 0.000 0.301 79 W C 2.507 178.990 176.519 -0.061 0.000 1.205 79 W CA 1.262 58.589 57.345 -0.030 0.000 1.285 79 W CB -0.230 29.295 29.460 0.108 0.000 1.133 79 W HN -0.060 nan 8.180 nan 0.000 0.521 80 K N 0.130 120.652 120.400 0.203 0.000 2.057 80 K HA -0.150 4.171 4.320 0.001 0.000 0.207 80 K C 2.218 178.842 176.600 0.039 0.000 1.049 80 K CA 1.504 57.857 56.287 0.110 0.000 0.931 80 K CB -0.563 31.991 32.500 0.090 0.000 0.714 80 K HN 0.104 nan 8.250 nan 0.000 0.440 81 A N 0.841 123.652 122.820 -0.014 0.000 2.067 81 A HA -0.067 4.254 4.320 0.001 0.000 0.219 81 A C 1.788 179.325 177.584 -0.079 0.000 1.158 81 A CA 1.075 53.081 52.037 -0.051 0.000 0.661 81 A CB -0.320 18.636 19.000 -0.073 0.000 0.801 81 A HN 0.185 nan 8.150 nan 0.000 0.452 82 L N -1.670 119.488 121.223 -0.108 0.000 2.592 82 L HA 0.249 4.590 4.340 0.001 0.000 0.227 82 L C 1.650 178.534 176.870 0.024 0.000 1.127 82 L CA 0.542 55.336 54.840 -0.078 0.000 0.884 82 L CB 0.102 42.060 42.059 -0.168 0.000 1.065 82 L HN 0.551 nan 8.230 nan 0.000 0.457 83 G N -0.883 107.944 108.800 0.045 0.000 2.194 83 G HA2 -0.251 3.709 3.960 0.001 0.000 0.236 83 G HA3 -0.251 3.709 3.960 0.001 0.000 0.236 83 G C 0.297 175.245 174.900 0.081 0.000 0.987 83 G CA 0.177 45.311 45.100 0.055 0.000 0.635 83 G HN 0.319 nan 8.290 nan 0.000 0.520 84 S N 0.072 115.851 115.700 0.132 0.000 2.632 84 S HA 0.665 5.136 4.470 0.001 0.000 0.271 84 S C 0.247 174.919 174.600 0.121 0.000 1.260 84 S CA -0.036 58.239 58.200 0.125 0.000 1.010 84 S CB 1.816 65.106 63.200 0.149 0.000 0.965 84 S HN 0.429 nan 8.310 nan 0.000 0.534 85 S N 3.529 119.282 115.700 0.088 0.000 2.528 85 S HA 0.386 4.856 4.470 0.001 0.000 0.303 85 S C -2.183 172.444 174.600 0.046 0.000 1.123 85 S CA -1.051 57.196 58.200 0.079 0.000 1.138 85 S CB 0.417 63.663 63.200 0.075 0.000 0.984 85 S HN 0.516 nan 8.310 nan 0.000 0.474 86 P HA 0.227 nan 4.420 nan 0.000 0.274 86 P C 0.512 177.644 177.300 -0.280 0.000 1.246 86 P CA -0.619 62.398 63.100 -0.138 0.000 0.795 86 P CB 0.663 32.408 31.700 0.076 0.000 1.006 87 F N 0.945 120.448 119.950 -0.744 0.000 2.118 87 F HA 0.013 4.540 4.527 0.001 0.000 0.293 87 F C 1.021 176.505 175.800 -0.528 0.000 1.102 87 F CA 0.963 58.428 58.000 -0.891 0.000 1.247 87 F CB -0.633 37.546 39.000 -1.367 0.000 1.017 87 F HN 0.301 nan 8.300 nan 0.000 0.475 88 H N 0.491 119.505 119.070 -0.092 0.000 2.551 88 H HA 0.144 4.701 4.556 0.001 0.000 0.358 88 H C 1.225 176.464 175.328 -0.148 0.000 1.151 88 H CA -0.072 55.917 56.048 -0.097 0.000 1.374 88 H CB 0.656 30.513 29.762 0.158 0.000 1.473 88 H HN 0.051 nan 8.280 nan 0.000 0.574 89 E N 1.351 121.470 120.200 -0.136 0.000 2.152 89 E HA -0.059 4.291 4.350 0.001 0.000 0.192 89 E C 0.368 176.940 176.600 -0.048 0.000 0.983 89 E CA 1.071 57.383 56.400 -0.148 0.000 0.818 89 E CB 0.150 29.700 29.700 -0.250 0.000 0.758 89 E HN 0.796 nan 8.360 nan 0.000 0.467 90 H N -3.591 115.519 119.070 0.066 0.000 2.876 90 H HA 0.584 5.140 4.556 0.001 0.000 0.284 90 H C -1.524 173.728 175.328 -0.127 0.000 1.445 90 H CA -0.760 55.281 56.048 -0.012 0.000 1.141 90 H CB 0.699 30.449 29.762 -0.020 0.000 1.816 90 H HN -0.082 nan 8.280 nan 0.000 0.511 91 A N 1.279 124.064 122.820 -0.059 0.000 2.304 91 A HA 0.480 4.801 4.320 0.001 0.000 0.314 91 A C -0.655 176.908 177.584 -0.036 0.000 1.187 91 A CA -0.615 51.173 52.037 -0.415 0.000 0.810 91 A CB 1.082 19.466 19.000 -1.026 0.000 1.183 91 A HN 0.591 nan 8.150 nan 0.000 0.487 92 E N 0.964 121.230 120.200 0.111 0.000 2.179 92 E HA 0.557 4.908 4.350 0.001 0.000 0.275 92 E C -1.181 175.476 176.600 0.094 0.000 0.945 92 E CA -0.549 55.897 56.400 0.077 0.000 0.792 92 E CB 2.277 32.041 29.700 0.107 0.000 1.125 92 E HN 0.375 nan 8.360 nan 0.000 0.397 93 V N 3.783 123.751 119.914 0.090 0.000 2.443 93 V HA 0.340 4.461 4.120 0.001 0.000 0.293 93 V C -0.710 175.527 176.094 0.239 0.000 1.021 93 V CA -0.795 61.603 62.300 0.162 0.000 0.848 93 V CB 1.657 33.567 31.823 0.145 0.000 0.998 93 V HN 0.398 nan 8.190 nan 0.000 0.424 94 V N 6.455 126.520 119.914 0.252 0.000 2.540 94 V HA 0.750 4.870 4.120 0.001 0.000 0.302 94 V C -0.634 175.678 176.094 0.364 0.000 1.035 94 V CA -0.572 61.873 62.300 0.241 0.000 0.873 94 V CB 1.409 33.330 31.823 0.163 0.000 0.992 94 V HN 0.837 nan 8.190 nan 0.000 0.428 95 F N 0.876 120.902 119.950 0.127 0.000 2.665 95 F HA 0.699 5.226 4.527 0.001 0.000 0.308 95 F C -0.416 175.444 175.800 0.100 0.000 1.112 95 F CA -0.837 57.220 58.000 0.095 0.000 0.972 95 F CB 1.105 40.139 39.000 0.056 0.000 1.295 95 F HN 0.270 nan 8.300 nan 0.000 0.440 96 T N 2.427 117.082 114.554 0.169 0.000 2.869 96 T HA 0.671 5.022 4.350 0.001 0.000 0.295 96 T C -0.080 174.703 174.700 0.138 0.000 0.987 96 T CA 0.193 62.331 62.100 0.063 0.000 1.109 96 T CB 0.980 69.890 68.868 0.071 0.000 0.932 96 T HN 0.931 nan 8.240 nan 0.000 0.518 97 A N 3.351 126.162 122.820 -0.015 0.000 2.365 97 A HA 0.669 4.990 4.320 0.001 0.000 0.318 97 A C 0.586 178.141 177.584 -0.048 0.000 1.091 97 A CA -0.889 51.089 52.037 -0.098 0.000 0.763 97 A CB 0.502 19.161 19.000 -0.569 0.000 1.248 97 A HN 0.843 nan 8.150 nan 0.000 0.442 98 N N 0.747 119.524 118.700 0.129 0.000 2.741 98 N HA -0.189 4.552 4.740 0.001 0.000 0.251 98 N C 0.298 175.838 175.510 0.049 0.000 1.112 98 N CA 1.374 54.473 53.050 0.083 0.000 0.750 98 N CB -0.754 37.689 38.487 -0.074 0.000 1.119 98 N HN 0.950 nan 8.380 nan 0.000 0.561 99 D N -0.961 119.479 120.400 0.067 0.000 2.355 99 D HA 0.050 4.691 4.640 0.001 0.000 0.218 99 D C 0.632 176.955 176.300 0.040 0.000 1.004 99 D CA 0.452 54.474 54.000 0.037 0.000 0.880 99 D CB -0.147 40.670 40.800 0.028 0.000 0.911 99 D HN 0.128 nan 8.370 nan 0.000 0.528 100 S N -0.568 115.165 115.700 0.055 0.000 2.572 100 S HA 0.556 5.026 4.470 0.001 0.000 0.228 100 S C 0.707 175.328 174.600 0.036 0.000 0.963 100 S CA 0.019 58.243 58.200 0.040 0.000 0.939 100 S CB 0.605 63.830 63.200 0.041 0.000 0.804 100 S HN 0.781 nan 8.310 nan 0.000 0.480 101 G N 2.182 111.006 108.800 0.040 0.000 2.423 101 G HA2 -0.006 3.954 3.960 0.001 0.000 0.684 101 G HA3 -0.006 3.954 3.960 0.001 0.000 0.684 101 G C -3.570 171.362 174.900 0.053 0.000 1.309 101 G CA -1.379 43.743 45.100 0.037 0.000 0.950 101 G HN 0.021 nan 8.290 nan 0.000 0.587 102 P HA 0.413 nan 4.420 nan 0.000 0.271 102 P C -0.163 177.182 177.300 0.074 0.000 1.220 102 P CA 0.055 63.208 63.100 0.089 0.000 0.768 102 P CB 0.629 32.383 31.700 0.090 0.000 0.848 103 R N 2.691 123.256 120.500 0.107 0.000 2.930 103 R HA 0.543 4.883 4.340 0.001 0.000 0.257 103 R C 0.082 176.332 176.300 -0.083 0.000 1.107 103 R CA -1.011 55.030 56.100 -0.098 0.000 0.999 103 R CB 1.656 31.733 30.300 -0.371 0.000 1.209 103 R HN 0.438 nan 8.270 nan 0.000 0.486 104 R N 0.810 121.175 120.500 -0.226 0.000 2.393 104 R HA 0.405 4.746 4.340 0.001 0.000 0.310 104 R C -0.956 175.158 176.300 -0.309 0.000 0.968 104 R CA -0.462 55.574 56.100 -0.108 0.000 0.867 104 R CB 1.184 31.452 30.300 -0.053 0.000 1.124 104 R HN 0.446 nan 8.270 nan 0.000 0.450 105 Y N 0.415 120.730 120.300 0.025 0.000 2.341 105 Y HA 0.278 4.828 4.550 0.001 0.000 0.338 105 Y C 0.174 176.017 175.900 -0.096 0.000 0.965 105 Y CA -0.626 57.447 58.100 -0.044 0.000 1.108 105 Y CB 2.452 40.896 38.460 -0.027 0.000 1.180 105 Y HN 0.392 nan 8.280 nan 0.000 0.458 106 T N 5.361 119.920 114.554 0.009 0.000 2.772 106 T HA 0.448 4.799 4.350 0.001 0.000 0.288 106 T C -0.421 174.243 174.700 -0.060 0.000 0.994 106 T CA -0.527 61.550 62.100 -0.038 0.000 0.951 106 T CB 0.290 69.130 68.868 -0.047 0.000 0.933 106 T HN 0.257 nan 8.240 nan 0.000 0.447 107 I N 3.568 124.090 120.570 -0.080 0.000 2.297 107 I HA 0.489 4.660 4.170 0.001 0.000 0.291 107 I C 0.546 176.621 176.117 -0.070 0.000 1.033 107 I CA -1.007 60.239 61.300 -0.089 0.000 1.253 107 I CB 0.190 38.137 38.000 -0.089 0.000 1.396 107 I HN 0.625 nan 8.210 nan 0.000 0.476 108 A N 5.796 128.585 122.820 -0.051 0.000 2.305 108 A HA 0.886 5.207 4.320 0.001 0.000 0.322 108 A C -0.159 177.414 177.584 -0.017 0.000 1.187 108 A CA -0.483 51.530 52.037 -0.040 0.000 0.825 108 A CB 1.120 20.103 19.000 -0.028 0.000 1.164 108 A HN 0.798 nan 8.150 nan 0.000 0.498 109 A N 1.860 124.666 122.820 -0.025 0.000 2.356 109 A HA 0.673 4.994 4.320 0.001 0.000 0.310 109 A C -1.169 176.425 177.584 0.017 0.000 1.075 109 A CA -0.437 51.604 52.037 0.007 0.000 0.746 109 A CB 1.089 20.062 19.000 -0.045 0.000 1.221 109 A HN 1.566 nan 8.150 nan 0.000 0.443 110 L N 3.311 124.584 121.223 0.083 0.000 2.325 110 L HA 0.691 5.032 4.340 0.001 0.000 0.281 110 L C -1.345 175.638 176.870 0.187 0.000 1.004 110 L CA -0.258 54.641 54.840 0.098 0.000 0.823 110 L CB 1.049 43.162 42.059 0.090 0.000 1.236 110 L HN 0.608 nan 8.230 nan 0.000 0.415 111 L N 4.648 126.002 121.223 0.218 0.000 2.313 111 L HA 0.672 5.013 4.340 0.001 0.000 0.283 111 L C -0.140 177.105 176.870 0.624 0.000 1.013 111 L CA -0.345 54.749 54.840 0.424 0.000 0.816 111 L CB 1.697 43.963 42.059 0.344 0.000 1.236 111 L HN 0.653 nan 8.230 nan 0.000 0.419 112 S N 2.347 118.359 115.700 0.521 0.000 2.634 112 S HA 0.461 4.932 4.470 0.001 0.000 0.296 112 S C -2.025 172.454 174.600 -0.201 0.000 1.104 112 S CA -1.046 57.285 58.200 0.218 0.000 0.920 112 S CB 2.382 65.655 63.200 0.121 0.000 1.111 112 S HN 0.358 nan 8.310 nan 0.000 0.493 113 P HA -0.066 nan 4.420 nan 0.000 0.216 113 P C 0.085 177.281 177.300 -0.173 0.000 1.150 113 P CA 1.380 63.977 63.100 -0.838 0.000 0.837 113 P CB 0.058 31.442 31.700 -0.526 0.000 0.786 114 Y N -1.988 118.239 120.300 -0.122 0.000 2.584 114 Y HA 0.457 5.007 4.550 0.001 0.000 0.254 114 Y C 0.671 176.629 175.900 0.097 0.000 1.177 114 Y CA -0.103 57.981 58.100 -0.026 0.000 1.216 114 Y CB 0.533 38.904 38.460 -0.148 0.000 1.172 114 Y HN -0.176 nan 8.280 nan 0.000 0.529 115 S N -0.063 115.811 115.700 0.291 0.000 2.547 115 S HA 0.661 5.132 4.470 0.001 0.000 0.270 115 S C -1.748 173.006 174.600 0.255 0.000 1.150 115 S CA -0.492 57.835 58.200 0.212 0.000 0.850 115 S CB 0.867 64.123 63.200 0.093 0.000 1.118 115 S HN 0.187 nan 8.310 nan 0.000 0.461 116 Y N -0.146 120.181 120.300 0.046 0.000 2.638 116 Y HA 0.845 5.396 4.550 0.001 0.000 0.335 116 Y C -0.726 175.178 175.900 0.008 0.000 1.155 116 Y CA -0.926 57.195 58.100 0.034 0.000 1.046 116 Y CB 1.036 39.498 38.460 0.003 0.000 1.303 116 Y HN 0.569 nan 8.280 nan 0.000 0.460 117 S N 0.632 116.456 115.700 0.208 0.000 2.542 117 S HA 0.759 5.230 4.470 0.001 0.000 0.293 117 S C -1.431 173.291 174.600 0.204 0.000 1.089 117 S CA -0.239 58.026 58.200 0.108 0.000 0.961 117 S CB 1.847 65.085 63.200 0.063 0.000 1.062 117 S HN 1.052 nan 8.310 nan 0.000 0.483 118 T N 1.871 116.514 114.554 0.149 0.000 2.916 118 T HA 0.660 5.011 4.350 0.001 0.000 0.298 118 T C -1.193 173.539 174.700 0.053 0.000 1.031 118 T CA -0.285 61.882 62.100 0.112 0.000 0.993 118 T CB 1.675 70.631 68.868 0.147 0.000 1.045 118 T HN 0.683 nan 8.240 nan 0.000 0.454 119 T N 2.296 116.863 114.554 0.021 0.000 2.909 119 T HA 0.763 5.114 4.350 0.001 0.000 0.299 119 T C -1.183 173.501 174.700 -0.027 0.000 1.073 119 T CA -0.389 61.712 62.100 0.001 0.000 0.999 119 T CB 1.213 70.083 68.868 0.002 0.000 1.098 119 T HN 0.898 nan 8.240 nan 0.000 0.477 120 A N 3.331 126.128 122.820 -0.039 0.000 2.304 120 A HA 0.742 5.062 4.320 0.001 0.000 0.323 120 A C -0.651 176.908 177.584 -0.043 0.000 1.195 120 A CA -0.539 51.459 52.037 -0.066 0.000 0.826 120 A CB 0.949 19.889 19.000 -0.099 0.000 1.184 120 A HN 0.739 nan 8.150 nan 0.000 0.496 121 V N 3.439 123.325 119.914 -0.048 0.000 2.370 121 V HA 0.423 4.543 4.120 0.001 0.000 0.283 121 V C -0.379 175.662 176.094 -0.089 0.000 1.023 121 V CA -0.421 61.847 62.300 -0.053 0.000 0.857 121 V CB 1.270 33.066 31.823 -0.044 0.000 0.985 121 V HN 0.611 nan 8.190 nan 0.000 0.443 122 V N 4.769 124.611 119.914 -0.119 0.000 2.409 122 V HA 0.689 4.809 4.120 0.001 0.000 0.291 122 V C 0.221 176.198 176.094 -0.195 0.000 1.020 122 V CA -0.297 61.854 62.300 -0.248 0.000 0.848 122 V CB 1.935 33.624 31.823 -0.222 0.000 0.990 122 V HN 1.027 nan 8.190 nan 0.000 0.430 123 T N 0.676 115.098 114.554 -0.220 0.000 2.916 123 T HA 0.517 4.868 4.350 0.001 0.000 0.292 123 T C -0.670 173.951 174.700 -0.131 0.000 1.064 123 T CA -0.874 61.146 62.100 -0.133 0.000 1.011 123 T CB 2.171 70.986 68.868 -0.088 0.000 1.152 123 T HN 0.370 nan 8.240 nan 0.000 0.510 124 N N 2.864 121.517 118.700 -0.078 0.000 2.469 124 N HA 0.402 5.142 4.740 0.001 0.000 0.253 124 N C -1.857 173.633 175.510 -0.032 0.000 0.970 124 N CA -1.275 51.743 53.050 -0.054 0.000 0.940 124 N CB 0.759 39.224 38.487 -0.036 0.000 1.128 124 N HN 0.623 nan 8.380 nan 0.000 0.503 125 P HA 0.000 nan 4.420 nan 0.000 0.216 125 P CA 0.000 63.096 63.100 -0.006 0.000 0.800 125 P CB 0.000 31.708 31.700 0.013 0.000 0.726