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 1sok_1_A DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGELHGLT DATA SEQUENCE TEEEFVEGIY KVEIDTKSYW KALGISPFHE HAEVVFTAND SGPRRYTIYA DATA SEQUENCE ELSPYSYSTT 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 0.000 174.995 174.990 0.009 0.000 1.270 10 C CA 0.000 59.012 59.018 -0.009 0.000 1.963 10 C CB 0.000 27.737 27.740 -0.006 0.000 2.134 11 P HA 0.057 nan 4.420 nan 0.000 0.231 11 P C -0.034 177.307 177.300 0.069 0.000 1.168 11 P CA 0.639 63.811 63.100 0.120 0.000 0.779 11 P CB 0.618 32.483 31.700 0.275 0.000 0.844 12 L N 0.352 121.494 121.223 -0.136 0.000 2.372 12 L HA 0.500 4.840 4.340 0.001 0.000 0.274 12 L C -0.842 175.973 176.870 -0.092 0.000 0.988 12 L CA -0.721 54.010 54.840 -0.181 0.000 0.833 12 L CB 1.371 43.117 42.059 -0.521 0.000 1.236 12 L HN -0.222 nan 8.230 nan 0.000 0.410 13 M N 4.711 124.282 119.600 -0.048 0.000 2.572 13 M HA 0.725 5.205 4.480 0.001 0.000 0.299 13 M C -1.367 174.866 176.300 -0.112 0.000 1.205 13 M CA -0.940 54.325 55.300 -0.059 0.000 0.876 13 M CB 2.621 35.201 32.600 -0.033 0.000 1.728 13 M HN 0.203 nan 8.290 nan 0.000 0.458 14 V N 1.703 121.530 119.914 -0.146 0.000 2.686 14 V HA 0.562 4.682 4.120 0.001 0.000 0.306 14 V C -1.053 174.906 176.094 -0.224 0.000 1.065 14 V CA -0.737 61.455 62.300 -0.181 0.000 0.894 14 V CB 2.213 33.953 31.823 -0.138 0.000 1.004 14 V HN 0.772 nan 8.190 nan 0.000 0.424 15 K N 3.553 123.778 120.400 -0.293 0.000 2.450 15 K HA 0.751 5.071 4.320 0.001 0.000 0.257 15 K C -1.553 174.959 176.600 -0.147 0.000 0.953 15 K CA -0.331 55.803 56.287 -0.256 0.000 0.844 15 K CB 1.798 34.046 32.500 -0.421 0.000 1.103 15 K HN 0.467 nan 8.250 nan 0.000 0.429 16 V N 5.884 125.724 119.914 -0.124 0.000 2.448 16 V HA 0.519 4.640 4.120 0.001 0.000 0.295 16 V C -0.524 175.511 176.094 -0.100 0.000 1.025 16 V CA -0.871 61.358 62.300 -0.117 0.000 0.859 16 V CB 1.289 32.991 31.823 -0.202 0.000 0.988 16 V HN 0.660 nan 8.190 nan 0.000 0.431 17 L N 3.176 124.372 121.223 -0.044 0.000 2.342 17 L HA 0.620 4.960 4.340 0.001 0.000 0.271 17 L C -0.529 176.339 176.870 -0.004 0.000 1.008 17 L CA -0.583 54.252 54.840 -0.008 0.000 0.818 17 L CB 2.128 44.222 42.059 0.057 0.000 1.296 17 L HN 0.561 nan 8.230 nan 0.000 0.427 18 D N 1.706 122.120 120.400 0.025 0.000 2.396 18 D HA 0.309 4.949 4.640 0.001 0.000 0.225 18 D C 0.453 176.876 176.300 0.205 0.000 1.121 18 D CA -0.291 53.782 54.000 0.122 0.000 0.853 18 D CB 2.114 42.996 40.800 0.136 0.000 1.043 18 D HN 0.621 nan 8.370 nan 0.000 0.500 19 A N 3.351 126.334 122.820 0.272 0.000 2.238 19 A HA 0.056 4.377 4.320 0.001 0.000 0.208 19 A C 1.796 179.511 177.584 0.219 0.000 1.177 19 A CA 0.266 52.432 52.037 0.215 0.000 0.804 19 A CB 0.202 19.319 19.000 0.195 0.000 0.823 19 A HN 0.483 nan 8.150 nan 0.000 0.482 20 V N -0.699 119.403 119.914 0.314 0.000 2.575 20 V HA -0.050 4.071 4.120 0.001 0.000 0.242 20 V C 2.338 178.549 176.094 0.195 0.000 1.045 20 V CA 1.611 64.064 62.300 0.256 0.000 1.065 20 V CB -0.460 31.576 31.823 0.354 0.000 0.717 20 V HN 0.520 nan 8.190 nan 0.000 0.467 21 R N 0.030 120.654 120.500 0.207 0.000 2.290 21 R HA 0.298 4.638 4.340 0.001 0.000 0.197 21 R C 1.336 177.700 176.300 0.107 0.000 0.913 21 R CA 0.631 56.817 56.100 0.142 0.000 1.040 21 R CB 0.344 30.728 30.300 0.140 0.000 0.992 21 R HN 0.518 nan 8.270 nan 0.000 0.500 22 G N 1.874 110.741 108.800 0.112 0.000 2.298 22 G HA2 -0.276 3.684 3.960 0.001 0.000 0.287 22 G HA3 -0.276 3.684 3.960 0.001 0.000 0.287 22 G C -0.222 174.720 174.900 0.070 0.000 1.075 22 G CA 0.493 45.643 45.100 0.083 0.000 0.960 22 G HN 0.432 nan 8.290 nan 0.000 0.502 23 S N -1.750 113.995 115.700 0.074 0.000 2.625 23 S HA 0.869 5.339 4.470 0.001 0.000 0.271 23 S C -3.173 171.451 174.600 0.040 0.000 1.161 23 S CA -1.486 56.747 58.200 0.055 0.000 0.820 23 S CB 2.813 66.049 63.200 0.060 0.000 1.137 23 S HN 0.103 nan 8.310 nan 0.000 0.470 24 P HA 0.377 nan 4.420 nan 0.000 0.269 24 P C -1.001 176.277 177.300 -0.036 0.000 1.215 24 P CA -0.145 62.947 63.100 -0.013 0.000 0.780 24 P CB 0.272 31.962 31.700 -0.016 0.000 0.898 25 A N 3.825 126.565 122.820 -0.133 0.000 2.279 25 A HA 0.425 4.745 4.320 0.001 0.000 0.306 25 A C 0.067 177.536 177.584 -0.192 0.000 1.300 25 A CA -0.446 51.420 52.037 -0.284 0.000 0.925 25 A CB -0.781 17.802 19.000 -0.695 0.000 1.152 25 A HN 0.443 nan 8.150 nan 0.000 0.544 26 I N 1.858 122.422 120.570 -0.010 0.000 2.488 26 I HA 0.248 4.418 4.170 0.001 0.000 0.299 26 I C 0.883 177.019 176.117 0.033 0.000 0.984 26 I CA -0.479 60.820 61.300 -0.003 0.000 1.250 26 I CB 0.964 38.977 38.000 0.022 0.000 1.389 26 I HN 0.772 nan 8.210 nan 0.000 0.488 27 N N 2.579 121.268 118.700 -0.019 0.000 2.747 27 N HA -0.151 4.589 4.740 0.001 0.000 0.249 27 N C -0.948 174.563 175.510 0.000 0.000 1.107 27 N CA 0.345 53.389 53.050 -0.009 0.000 0.707 27 N CB -0.804 37.691 38.487 0.014 0.000 1.054 27 N HN 0.337 nan 8.380 nan 0.000 0.555 28 V N 0.504 120.378 119.914 -0.067 0.000 2.461 28 V HA 0.623 4.744 4.120 0.001 0.000 0.275 28 V C 1.116 177.165 176.094 -0.076 0.000 1.047 28 V CA -0.358 61.884 62.300 -0.096 0.000 0.955 28 V CB 1.067 32.738 31.823 -0.254 0.000 0.988 28 V HN 0.425 nan 8.190 nan 0.000 0.471 29 A N 5.489 128.295 122.820 -0.023 0.000 2.440 29 A HA 0.630 4.951 4.320 0.001 0.000 0.251 29 A C -0.352 177.233 177.584 0.002 0.000 1.089 29 A CA -0.199 51.833 52.037 -0.009 0.000 0.779 29 A CB 0.467 19.518 19.000 0.084 0.000 1.022 29 A HN 0.729 nan 8.150 nan 0.000 0.492 30 V N 4.432 124.302 119.914 -0.073 0.000 2.577 30 V HA 0.365 4.485 4.120 0.001 0.000 0.303 30 V C -0.567 175.424 176.094 -0.172 0.000 1.042 30 V CA -0.558 61.706 62.300 -0.060 0.000 0.872 30 V CB 1.561 33.319 31.823 -0.109 0.000 0.998 30 V HN 0.964 nan 8.190 nan 0.000 0.423 31 H N 2.881 121.886 119.070 -0.108 0.000 2.489 31 H HA 0.634 5.190 4.556 0.001 0.000 0.343 31 H C -1.076 174.065 175.328 -0.312 0.000 1.086 31 H CA -0.552 55.350 56.048 -0.243 0.000 1.198 31 H CB 2.607 32.239 29.762 -0.217 0.000 1.490 31 H HN 0.417 nan 8.280 nan 0.000 0.504 32 V N 4.664 124.389 119.914 -0.315 0.000 2.483 32 V HA 0.347 4.467 4.120 0.001 0.000 0.295 32 V C -0.510 175.381 176.094 -0.339 0.000 1.035 32 V CA -0.570 61.648 62.300 -0.137 0.000 0.896 32 V CB 0.996 32.883 31.823 0.106 0.000 0.986 32 V HN 0.483 nan 8.190 nan 0.000 0.447 33 F N 2.511 122.557 119.950 0.159 0.000 2.593 33 F HA 0.748 5.275 4.527 0.001 0.000 0.320 33 F C 0.090 176.004 175.800 0.189 0.000 1.060 33 F CA -0.862 57.266 58.000 0.214 0.000 0.940 33 F CB 1.985 41.075 39.000 0.151 0.000 1.268 33 F HN 0.326 nan 8.300 nan 0.000 0.475 34 R N 1.791 122.488 120.500 0.327 0.000 2.561 34 R HA 0.373 4.713 4.340 0.001 0.000 0.297 34 R C -1.012 175.277 176.300 -0.018 0.000 0.969 34 R CA -0.873 55.137 56.100 -0.150 0.000 0.879 34 R CB 1.684 31.693 30.300 -0.485 0.000 1.178 34 R HN 0.741 nan 8.270 nan 0.000 0.445 35 K N 2.865 123.117 120.400 -0.247 0.000 2.368 35 K HA 0.230 4.551 4.320 0.001 0.000 0.282 35 K C -0.393 176.007 176.600 -0.334 0.000 1.035 35 K CA 0.045 56.012 56.287 -0.533 0.000 0.973 35 K CB 1.042 33.085 32.500 -0.761 0.000 0.957 35 K HN 0.681 nan 8.250 nan 0.000 0.474 36 A N 3.344 125.992 122.820 -0.286 0.000 2.829 36 A HA 0.503 4.823 4.320 0.001 0.000 0.248 36 A C 0.975 178.445 177.584 -0.190 0.000 1.654 36 A CA 0.491 52.420 52.037 -0.180 0.000 0.860 36 A CB -0.113 18.817 19.000 -0.116 0.000 1.696 36 A HN 0.852 nan 8.150 nan 0.000 0.576 37 A N -0.728 122.011 122.820 -0.134 0.000 1.975 37 A HA 0.056 4.377 4.320 0.001 0.000 0.215 37 A C 1.110 178.618 177.584 -0.126 0.000 1.170 37 A CA 1.596 53.562 52.037 -0.119 0.000 0.656 37 A CB -0.532 18.419 19.000 -0.081 0.000 0.821 37 A HN 0.756 nan 8.150 nan 0.000 0.449 38 D N -1.080 119.246 120.400 -0.124 0.000 2.352 38 D HA 0.120 4.761 4.640 0.001 0.000 0.236 38 D C -0.470 175.735 176.300 -0.158 0.000 1.148 38 D CA 0.391 54.322 54.000 -0.115 0.000 0.844 38 D CB -0.304 40.446 40.800 -0.083 0.000 0.933 38 D HN 0.254 nan 8.370 nan 0.000 0.507 39 D N -0.534 119.727 120.400 -0.230 0.000 3.046 39 D HA -0.169 4.472 4.640 0.001 0.000 0.210 39 D C 0.029 176.069 176.300 -0.433 0.000 1.124 39 D CA 1.569 55.371 54.000 -0.329 0.000 0.986 39 D CB -1.892 38.776 40.800 -0.220 0.000 1.118 39 D HN 0.603 nan 8.370 nan 0.000 0.416 40 T N -3.138 111.218 114.554 -0.331 0.000 2.899 40 T HA 0.460 4.810 4.350 0.001 0.000 0.284 40 T C 0.098 174.583 174.700 -0.358 0.000 1.004 40 T CA -0.618 61.322 62.100 -0.267 0.000 1.043 40 T CB 1.068 69.877 68.868 -0.100 0.000 1.013 40 T HN 0.172 nan 8.240 nan 0.000 0.518 41 W N 1.406 122.664 121.300 -0.070 0.000 2.311 41 W HA 0.380 5.040 4.660 0.000 0.000 0.317 41 W C 0.437 177.019 176.519 0.105 0.000 1.065 41 W CA -0.764 56.556 57.345 -0.043 0.000 1.364 41 W CB 0.540 29.858 29.460 -0.236 0.000 1.233 41 W HN 0.656 nan 8.180 nan 0.000 0.409 42 E N 4.502 124.900 120.200 0.331 0.000 2.289 42 E HA 0.129 4.480 4.350 0.001 0.000 0.278 42 E C -2.037 174.826 176.600 0.438 0.000 1.032 42 E CA -1.833 54.747 56.400 0.301 0.000 0.854 42 E CB 0.724 30.526 29.700 0.170 0.000 1.046 42 E HN -0.063 nan 8.360 nan 0.000 0.409 43 P HA -0.087 nan 4.420 nan 0.000 0.264 43 P C -0.679 176.714 177.300 0.155 0.000 1.193 43 P CA 0.486 63.693 63.100 0.177 0.000 0.763 43 P CB 0.324 32.096 31.700 0.120 0.000 0.810 44 F N 3.343 123.241 119.950 -0.088 0.000 2.549 44 F HA 0.584 5.111 4.527 0.001 0.000 0.275 44 F C 0.150 175.916 175.800 -0.056 0.000 0.990 44 F CA 0.563 58.563 58.000 0.001 0.000 1.274 44 F CB 0.405 39.479 39.000 0.124 0.000 1.064 44 F HN 0.384 nan 8.300 nan 0.000 0.715 45 A N -0.312 122.434 122.820 -0.123 0.000 2.597 45 A HA 0.636 4.956 4.320 0.001 0.000 0.292 45 A C -1.147 176.295 177.584 -0.238 0.000 1.057 45 A CA 0.049 51.950 52.037 -0.226 0.000 0.674 45 A CB 0.581 19.450 19.000 -0.218 0.000 1.278 45 A HN 0.503 nan 8.150 nan 0.000 0.416 46 S N -0.518 115.021 115.700 -0.269 0.000 2.596 46 S HA 0.983 5.453 4.470 0.001 0.000 0.270 46 S C -0.194 174.231 174.600 -0.293 0.000 1.155 46 S CA 0.013 57.988 58.200 -0.376 0.000 0.827 46 S CB 1.374 64.202 63.200 -0.621 0.000 1.130 46 S HN 2.653 nan 8.310 nan 0.000 0.467 47 G N 0.411 109.030 108.800 -0.302 0.000 2.489 47 G HA2 0.601 4.561 3.960 0.001 0.000 0.305 47 G HA3 0.601 4.561 3.960 0.001 0.000 0.305 47 G C -2.281 172.504 174.900 -0.191 0.000 1.311 47 G CA -0.890 44.081 45.100 -0.216 0.000 0.813 47 G HN 0.748 nan 8.290 nan 0.000 0.480 48 K N 0.254 120.563 120.400 -0.152 0.000 2.422 48 K HA 0.605 4.925 4.320 0.001 0.000 0.251 48 K C -0.015 176.501 176.600 -0.139 0.000 0.933 48 K CA -0.666 55.546 56.287 -0.126 0.000 0.798 48 K CB 2.156 34.601 32.500 -0.091 0.000 1.238 48 K HN 0.808 nan 8.250 nan 0.000 0.428 49 T N -0.718 113.752 114.554 -0.140 0.000 2.926 49 T HA 0.098 4.448 4.350 0.001 0.000 0.307 49 T C 0.774 175.397 174.700 -0.129 0.000 1.059 49 T CA -0.650 61.355 62.100 -0.157 0.000 1.122 49 T CB 0.873 69.643 68.868 -0.165 0.000 0.972 49 T HN 0.565 nan 8.240 nan 0.000 0.545 50 S N 1.608 117.221 115.700 -0.144 0.000 2.632 50 S HA 0.237 4.708 4.470 0.001 0.000 0.267 50 S C 1.134 175.692 174.600 -0.070 0.000 1.193 50 S CA -0.819 57.318 58.200 -0.104 0.000 1.003 50 S CB 0.301 63.430 63.200 -0.118 0.000 1.073 50 S HN 0.784 nan 8.310 nan 0.000 0.553 51 E N 0.614 120.787 120.200 -0.044 0.000 2.265 51 E HA -0.106 4.244 4.350 0.001 0.000 0.196 51 E C 1.742 178.329 176.600 -0.023 0.000 0.996 51 E CA 1.350 57.735 56.400 -0.024 0.000 0.832 51 E CB -0.237 29.455 29.700 -0.012 0.000 0.756 51 E HN 0.763 nan 8.360 nan 0.000 0.491 52 S N -1.013 114.669 115.700 -0.030 0.000 2.605 52 S HA 0.210 4.681 4.470 0.001 0.000 0.217 52 S C 1.467 176.041 174.600 -0.043 0.000 0.958 52 S CA 0.277 58.465 58.200 -0.020 0.000 0.919 52 S CB 0.588 63.788 63.200 0.000 0.000 0.780 52 S HN 0.309 nan 8.310 nan 0.000 0.507 53 G N 0.572 109.328 108.800 -0.073 0.000 2.153 53 G HA2 -0.258 3.702 3.960 0.001 0.000 0.252 53 G HA3 -0.258 3.702 3.960 0.001 0.000 0.252 53 G C -0.261 174.557 174.900 -0.136 0.000 0.994 53 G CA 0.350 45.386 45.100 -0.107 0.000 0.698 53 G HN 0.622 nan 8.290 nan 0.000 0.521 54 E N -1.064 119.046 120.200 -0.151 0.000 2.222 54 E HA 0.714 5.064 4.350 0.001 0.000 0.272 54 E C -0.581 175.806 176.600 -0.355 0.000 0.982 54 E CA -0.985 55.287 56.400 -0.213 0.000 0.842 54 E CB 1.929 31.550 29.700 -0.131 0.000 1.144 54 E HN 0.272 nan 8.360 nan 0.000 0.397 55 L N 3.689 124.686 121.223 -0.377 0.000 2.518 55 L HA 0.262 4.603 4.340 0.001 0.000 0.262 55 L C -1.212 175.459 176.870 -0.332 0.000 0.982 55 L CA -0.236 54.374 54.840 -0.383 0.000 0.873 55 L CB 0.475 42.394 42.059 -0.233 0.000 1.198 55 L HN 0.603 nan 8.230 nan 0.000 0.427 56 H N 2.430 121.444 119.070 -0.093 0.000 2.850 56 H HA 0.677 5.233 4.556 0.001 0.000 0.297 56 H C 0.716 175.991 175.328 -0.089 0.000 1.508 56 H CA -0.809 55.185 56.048 -0.089 0.000 1.513 56 H CB 0.803 30.521 29.762 -0.073 0.000 1.803 56 H HN 0.679 nan 8.280 nan 0.000 0.830 57 G N -0.114 108.731 108.800 0.075 0.000 2.160 57 G HA2 -0.275 3.685 3.960 0.001 0.000 0.251 57 G HA3 -0.275 3.685 3.960 0.001 0.000 0.251 57 G C 0.854 175.718 174.900 -0.060 0.000 1.008 57 G CA 0.621 45.720 45.100 -0.001 0.000 0.724 57 G HN 0.522 nan 8.290 nan 0.000 0.514 58 L N -1.190 119.984 121.223 -0.081 0.000 2.072 58 L HA 0.218 4.558 4.340 0.001 0.000 0.205 58 L C 1.718 178.505 176.870 -0.138 0.000 1.079 58 L CA 1.938 56.706 54.840 -0.119 0.000 0.752 58 L CB 0.004 41.992 42.059 -0.120 0.000 0.906 58 L HN 0.473 nan 8.230 nan 0.000 0.436 59 T N -2.345 112.141 114.554 -0.113 0.000 2.671 59 T HA 0.396 4.747 4.350 0.001 0.000 0.300 59 T C -0.955 173.729 174.700 -0.027 0.000 1.238 59 T CA -0.176 61.871 62.100 -0.088 0.000 1.020 59 T CB 1.645 70.513 68.868 0.000 0.000 1.503 59 T HN 0.167 nan 8.240 nan 0.000 0.497 60 T N -1.325 113.256 114.554 0.044 0.000 2.930 60 T HA 0.515 4.865 4.350 0.001 0.000 0.290 60 T C 0.992 175.791 174.700 0.165 0.000 1.052 60 T CA -0.403 61.741 62.100 0.073 0.000 1.017 60 T CB 1.714 70.613 68.868 0.052 0.000 1.137 60 T HN 0.743 nan 8.240 nan 0.000 0.511 61 E N 0.347 120.636 120.200 0.149 0.000 2.085 61 E HA -0.237 4.113 4.350 0.001 0.000 0.194 61 E C 1.766 178.479 176.600 0.187 0.000 0.994 61 E CA 1.647 58.161 56.400 0.190 0.000 0.801 61 E CB -0.022 29.754 29.700 0.126 0.000 0.743 61 E HN 0.821 nan 8.360 nan 0.000 0.453 62 E N 0.009 120.293 120.200 0.139 0.000 2.072 62 E HA -0.219 4.131 4.350 0.001 0.000 0.191 62 E C 1.980 178.678 176.600 0.163 0.000 0.985 62 E CA 1.207 57.680 56.400 0.121 0.000 0.801 62 E CB 0.028 29.777 29.700 0.083 0.000 0.750 62 E HN 0.307 nan 8.360 nan 0.000 0.452 63 E N -0.463 119.858 120.200 0.202 0.000 2.216 63 E HA -0.121 4.230 4.350 0.001 0.000 0.192 63 E C 0.189 177.091 176.600 0.503 0.000 0.988 63 E CA -0.004 56.558 56.400 0.270 0.000 0.834 63 E CB 0.093 29.894 29.700 0.169 0.000 0.772 63 E HN 0.070 nan 8.360 nan 0.000 0.479 64 F N 3.459 123.576 119.950 0.279 0.000 2.661 64 F HA 0.130 4.657 4.527 0.000 0.000 0.356 64 F C 0.154 176.037 175.800 0.138 0.000 1.244 64 F CA -1.188 56.945 58.000 0.223 0.000 1.290 64 F CB -0.604 38.461 39.000 0.108 0.000 1.677 64 F HN -0.196 nan 8.300 nan 0.000 0.649 65 V N 0.499 120.508 119.914 0.158 0.000 3.441 65 V HA 0.324 4.444 4.120 0.001 0.000 0.300 65 V C 0.601 176.651 176.094 -0.074 0.000 1.062 65 V CA -1.121 61.196 62.300 0.029 0.000 1.064 65 V CB 0.388 32.261 31.823 0.082 0.000 1.197 65 V HN 0.409 nan 8.190 nan 0.000 0.451 66 E N 0.565 120.730 120.200 -0.059 0.000 2.437 66 E HA 0.459 4.810 4.350 0.001 0.000 0.263 66 E C 0.295 176.865 176.600 -0.049 0.000 1.030 66 E CA 1.016 57.379 56.400 -0.061 0.000 0.934 66 E CB 0.513 30.190 29.700 -0.040 0.000 0.943 66 E HN 1.213 nan 8.360 nan 0.000 0.444 67 G N 1.221 109.988 108.800 -0.055 0.000 2.337 67 G HA2 0.176 4.137 3.960 0.001 0.000 0.298 67 G HA3 0.176 4.137 3.960 0.001 0.000 0.298 67 G C -1.361 173.414 174.900 -0.209 0.000 1.335 67 G CA -1.078 43.902 45.100 -0.200 0.000 0.875 67 G HN 0.388 nan 8.290 nan 0.000 0.579 68 I N 0.939 121.320 120.570 -0.315 0.000 2.321 68 I HA 0.439 4.610 4.170 0.001 0.000 0.291 68 I C -0.755 175.180 176.117 -0.302 0.000 0.998 68 I CA -0.576 60.604 61.300 -0.199 0.000 1.227 68 I CB 1.029 38.968 38.000 -0.103 0.000 1.368 68 I HN 0.382 nan 8.210 nan 0.000 0.466 69 Y N 4.985 125.082 120.300 -0.338 0.000 2.446 69 Y HA 0.485 5.035 4.550 0.000 0.000 0.338 69 Y C 0.027 175.735 175.900 -0.320 0.000 1.055 69 Y CA -0.868 57.023 58.100 -0.348 0.000 1.101 69 Y CB 1.781 39.831 38.460 -0.683 0.000 1.221 69 Y HN 0.389 nan 8.280 nan 0.000 0.460 70 K N 1.747 122.115 120.400 -0.053 0.000 2.413 70 K HA 0.664 4.985 4.320 0.001 0.000 0.257 70 K C -2.050 174.566 176.600 0.026 0.000 0.946 70 K CA -0.546 55.615 56.287 -0.210 0.000 0.823 70 K CB 1.159 33.136 32.500 -0.873 0.000 1.109 70 K HN 0.524 nan 8.250 nan 0.000 0.427 71 V N 4.524 124.491 119.914 0.088 0.000 2.333 71 V HA 0.207 4.328 4.120 0.001 0.000 0.274 71 V C -0.317 175.789 176.094 0.020 0.000 1.028 71 V CA -0.555 61.803 62.300 0.097 0.000 0.851 71 V CB 1.052 32.968 31.823 0.154 0.000 1.000 71 V HN 0.810 nan 8.190 nan 0.000 0.456 72 E N 5.889 126.103 120.200 0.024 0.000 2.109 72 E HA 0.470 4.820 4.350 0.001 0.000 0.278 72 E C -1.058 175.527 176.600 -0.025 0.000 0.954 72 E CA -0.593 55.767 56.400 -0.067 0.000 0.779 72 E CB 1.073 30.729 29.700 -0.072 0.000 1.093 72 E HN 0.652 nan 8.360 nan 0.000 0.401 73 I N 4.150 124.681 120.570 -0.065 0.000 2.321 73 I HA 0.130 4.301 4.170 0.001 0.000 0.291 73 I C -0.315 175.795 176.117 -0.012 0.000 0.998 73 I CA -0.725 60.540 61.300 -0.058 0.000 1.227 73 I CB 1.263 39.189 38.000 -0.123 0.000 1.368 73 I HN 0.406 nan 8.210 nan 0.000 0.466 74 D N 5.369 125.785 120.400 0.027 0.000 2.608 74 D HA 0.022 4.663 4.640 0.001 0.000 0.224 74 D C 1.618 177.949 176.300 0.052 0.000 1.123 74 D CA 0.097 54.142 54.000 0.076 0.000 1.030 74 D CB 0.572 41.432 40.800 0.100 0.000 1.093 74 D HN 0.635 nan 8.370 nan 0.000 0.497 75 T N -1.901 112.684 114.554 0.051 0.000 2.904 75 T HA -0.161 4.189 4.350 0.001 0.000 0.267 75 T C 1.752 176.584 174.700 0.220 0.000 1.059 75 T CA 0.588 62.732 62.100 0.073 0.000 1.137 75 T CB 0.269 69.212 68.868 0.126 0.000 0.879 75 T HN 0.181 nan 8.240 nan 0.000 0.467 76 K N 1.144 121.666 120.400 0.203 0.000 2.009 76 K HA -0.118 4.203 4.320 0.001 0.000 0.210 76 K C 2.592 179.302 176.600 0.183 0.000 1.049 76 K CA 1.668 58.081 56.287 0.209 0.000 0.929 76 K CB -0.402 32.154 32.500 0.093 0.000 0.714 76 K HN 0.338 nan 8.250 nan 0.000 0.440 77 S N 0.018 115.791 115.700 0.121 0.000 2.359 77 S HA -0.198 4.273 4.470 0.001 0.000 0.224 77 S C 1.627 176.270 174.600 0.072 0.000 1.035 77 S CA 1.469 59.721 58.200 0.086 0.000 1.018 77 S CB -0.552 62.691 63.200 0.071 0.000 0.876 77 S HN 0.433 nan 8.310 nan 0.000 0.448 78 Y N 0.725 120.977 120.300 -0.081 0.000 2.114 78 Y HA -0.238 4.313 4.550 0.001 0.000 0.282 78 Y C 1.896 177.682 175.900 -0.190 0.000 1.165 78 Y CA 1.504 59.475 58.100 -0.215 0.000 1.148 78 Y CB -0.536 37.676 38.460 -0.413 0.000 0.972 78 Y HN 0.312 nan 8.280 nan 0.000 0.504 79 W N 0.481 121.812 121.300 0.053 0.000 2.418 79 W HA -0.073 4.588 4.660 0.001 0.000 0.292 79 W C 2.406 178.892 176.519 -0.054 0.000 1.213 79 W CA 0.964 58.300 57.345 -0.017 0.000 1.283 79 W CB -0.117 29.405 29.460 0.103 0.000 1.119 79 W HN -0.124 nan 8.180 nan 0.000 0.542 80 K N 0.160 120.680 120.400 0.199 0.000 2.097 80 K HA -0.119 4.201 4.320 0.001 0.000 0.206 80 K C 2.179 178.802 176.600 0.038 0.000 1.049 80 K CA 1.353 57.704 56.287 0.108 0.000 0.933 80 K CB -0.454 32.094 32.500 0.081 0.000 0.717 80 K HN 0.092 nan 8.250 nan 0.000 0.442 81 A N 0.937 123.743 122.820 -0.024 0.000 2.067 81 A HA -0.054 4.266 4.320 0.001 0.000 0.219 81 A C 1.763 179.299 177.584 -0.081 0.000 1.158 81 A CA 0.995 52.992 52.037 -0.066 0.000 0.661 81 A CB -0.314 18.620 19.000 -0.110 0.000 0.801 81 A HN 0.175 nan 8.150 nan 0.000 0.452 82 L N -1.430 119.742 121.223 -0.084 0.000 2.592 82 L HA 0.236 4.577 4.340 0.001 0.000 0.227 82 L C 1.565 178.462 176.870 0.044 0.000 1.127 82 L CA 0.491 55.307 54.840 -0.039 0.000 0.884 82 L CB -0.106 41.930 42.059 -0.038 0.000 1.065 82 L HN 0.541 nan 8.230 nan 0.000 0.457 83 G N 0.926 109.756 108.800 0.050 0.000 2.157 83 G HA2 -0.264 3.697 3.960 0.001 0.000 0.248 83 G HA3 -0.264 3.697 3.960 0.001 0.000 0.248 83 G C 0.129 175.076 174.900 0.080 0.000 0.979 83 G CA -0.189 44.944 45.100 0.055 0.000 0.650 83 G HN 0.290 nan 8.290 nan 0.000 0.529 84 I N 1.368 122.015 120.570 0.128 0.000 2.412 84 I HA 0.443 4.613 4.170 0.001 0.000 0.296 84 I C 0.125 176.317 176.117 0.126 0.000 0.987 84 I CA -0.701 60.674 61.300 0.125 0.000 1.180 84 I CB 2.026 40.115 38.000 0.148 0.000 1.340 84 I HN 0.024 nan 8.210 nan 0.000 0.455 85 S N 7.453 123.205 115.700 0.087 0.000 2.434 85 S HA 0.375 4.845 4.470 0.001 0.000 0.318 85 S C -2.126 172.498 174.600 0.040 0.000 1.062 85 S CA -1.042 57.202 58.200 0.074 0.000 1.116 85 S CB 0.414 63.655 63.200 0.069 0.000 0.977 85 S HN 0.447 nan 8.310 nan 0.000 0.480 86 P HA 0.360 nan 4.420 nan 0.000 0.281 86 P C 0.483 177.583 177.300 -0.334 0.000 1.281 86 P CA -0.774 62.207 63.100 -0.198 0.000 0.811 86 P CB 0.784 32.446 31.700 -0.064 0.000 1.154 87 F N 0.271 119.729 119.950 -0.821 0.000 2.179 87 F HA 0.047 4.575 4.527 0.001 0.000 0.292 87 F C 0.987 176.480 175.800 -0.513 0.000 1.089 87 F CA 0.958 58.432 58.000 -0.877 0.000 1.295 87 F CB -0.716 37.519 39.000 -1.275 0.000 1.041 87 F HN 0.280 nan 8.300 nan 0.000 0.487 88 H N 0.389 119.392 119.070 -0.111 0.000 2.551 88 H HA 0.161 4.717 4.556 0.001 0.000 0.358 88 H C 1.224 176.457 175.328 -0.158 0.000 1.151 88 H CA -0.107 55.871 56.048 -0.115 0.000 1.374 88 H CB 0.655 30.518 29.762 0.168 0.000 1.473 88 H HN 0.055 nan 8.280 nan 0.000 0.574 89 E N 1.347 121.449 120.200 -0.163 0.000 2.076 89 E HA -0.047 4.304 4.350 0.001 0.000 0.190 89 E C 0.305 176.777 176.600 -0.213 0.000 0.979 89 E CA 1.096 57.320 56.400 -0.294 0.000 0.807 89 E CB 0.197 29.557 29.700 -0.566 0.000 0.761 89 E HN 0.781 nan 8.360 nan 0.000 0.454 90 H N -3.167 115.922 119.070 0.032 0.000 2.902 90 H HA 0.670 5.226 4.556 0.001 0.000 0.297 90 H C -1.300 173.931 175.328 -0.162 0.000 1.406 90 H CA -1.000 55.023 56.048 -0.041 0.000 1.134 90 H CB 1.101 30.833 29.762 -0.049 0.000 1.833 90 H HN -0.043 nan 8.280 nan 0.000 0.527 91 A N 1.149 123.887 122.820 -0.136 0.000 2.287 91 A HA 0.390 4.711 4.320 0.001 0.000 0.317 91 A C -0.464 177.011 177.584 -0.182 0.000 1.220 91 A CA -0.666 51.041 52.037 -0.550 0.000 0.835 91 A CB 0.751 19.130 19.000 -1.036 0.000 1.180 91 A HN 0.597 nan 8.150 nan 0.000 0.500 92 E N 1.433 121.620 120.200 -0.021 0.000 2.166 92 E HA 0.499 4.849 4.350 0.001 0.000 0.275 92 E C -1.257 175.379 176.600 0.060 0.000 0.941 92 E CA -0.663 55.722 56.400 -0.025 0.000 0.784 92 E CB 2.243 31.922 29.700 -0.035 0.000 1.115 92 E HN 0.361 nan 8.360 nan 0.000 0.399 93 V N 3.839 123.791 119.914 0.064 0.000 2.349 93 V HA 0.240 4.360 4.120 0.001 0.000 0.284 93 V C -0.413 175.831 176.094 0.251 0.000 1.014 93 V CA -0.775 61.624 62.300 0.165 0.000 0.826 93 V CB 1.450 33.371 31.823 0.162 0.000 1.009 93 V HN 0.394 nan 8.190 nan 0.000 0.431 94 V N 6.667 126.727 119.914 0.243 0.000 2.417 94 V HA 0.746 4.866 4.120 0.001 0.000 0.291 94 V C -0.492 175.820 176.094 0.364 0.000 1.024 94 V CA -0.522 61.908 62.300 0.216 0.000 0.861 94 V CB 1.216 33.117 31.823 0.131 0.000 0.985 94 V HN 0.812 nan 8.190 nan 0.000 0.436 95 F N 0.965 120.991 119.950 0.126 0.000 2.678 95 F HA 0.693 5.220 4.527 0.001 0.000 0.308 95 F C -0.403 175.466 175.800 0.115 0.000 1.118 95 F CA -0.933 57.132 58.000 0.108 0.000 0.959 95 F CB 1.103 40.150 39.000 0.078 0.000 1.305 95 F HN 0.237 nan 8.300 nan 0.000 0.443 96 T N 2.303 116.972 114.554 0.191 0.000 2.832 96 T HA 0.680 5.031 4.350 0.001 0.000 0.296 96 T C -0.101 174.700 174.700 0.167 0.000 0.968 96 T CA 0.198 62.355 62.100 0.095 0.000 1.107 96 T CB 0.885 69.810 68.868 0.095 0.000 0.916 96 T HN 0.933 nan 8.240 nan 0.000 0.517 97 A N 3.404 126.234 122.820 0.017 0.000 2.374 97 A HA 0.677 4.998 4.320 0.001 0.000 0.317 97 A C 0.574 178.111 177.584 -0.079 0.000 1.094 97 A CA -0.904 51.074 52.037 -0.099 0.000 0.765 97 A CB 0.564 19.195 19.000 -0.614 0.000 1.268 97 A HN 0.827 nan 8.150 nan 0.000 0.438 98 N N 0.776 119.515 118.700 0.065 0.000 2.708 98 N HA -0.186 4.554 4.740 0.001 0.000 0.251 98 N C 0.375 175.893 175.510 0.013 0.000 1.123 98 N CA 1.338 54.397 53.050 0.015 0.000 0.739 98 N CB -0.830 37.562 38.487 -0.158 0.000 1.113 98 N HN 0.937 nan 8.380 nan 0.000 0.561 99 D N -1.082 119.344 120.400 0.043 0.000 2.347 99 D HA 0.005 4.645 4.640 0.001 0.000 0.215 99 D C 0.389 176.707 176.300 0.031 0.000 0.976 99 D CA 0.507 54.524 54.000 0.028 0.000 0.884 99 D CB -0.034 40.788 40.800 0.036 0.000 0.915 99 D HN 0.142 nan 8.370 nan 0.000 0.526 100 S N -0.397 115.328 115.700 0.041 0.000 2.754 100 S HA 0.550 5.021 4.470 0.001 0.000 0.247 100 S C 0.494 175.110 174.600 0.027 0.000 1.031 100 S CA -0.100 58.119 58.200 0.032 0.000 1.014 100 S CB 1.108 64.329 63.200 0.035 0.000 0.918 100 S HN 0.758 nan 8.310 nan 0.000 0.519 101 G N 2.406 111.222 108.800 0.026 0.000 2.479 101 G HA2 -0.010 3.950 3.960 0.001 0.000 0.686 101 G HA3 -0.010 3.950 3.960 0.001 0.000 0.686 101 G C -3.577 171.343 174.900 0.033 0.000 1.295 101 G CA -1.347 43.767 45.100 0.024 0.000 0.922 101 G HN 0.045 nan 8.290 nan 0.000 0.582 102 P HA 0.446 nan 4.420 nan 0.000 0.267 102 P C -0.186 177.149 177.300 0.058 0.000 1.205 102 P CA 0.058 63.195 63.100 0.061 0.000 0.765 102 P CB 0.655 32.394 31.700 0.066 0.000 0.828 103 R N 2.570 123.129 120.500 0.099 0.000 2.855 103 R HA 0.526 4.866 4.340 0.001 0.000 0.266 103 R C -0.063 176.224 176.300 -0.022 0.000 1.034 103 R CA -1.001 55.064 56.100 -0.058 0.000 0.944 103 R CB 1.814 31.946 30.300 -0.280 0.000 1.219 103 R HN 0.443 nan 8.270 nan 0.000 0.474 104 R N 0.937 121.323 120.500 -0.190 0.000 2.393 104 R HA 0.444 4.785 4.340 0.001 0.000 0.310 104 R C -0.928 175.214 176.300 -0.263 0.000 0.968 104 R CA -0.497 55.566 56.100 -0.062 0.000 0.867 104 R CB 1.238 31.518 30.300 -0.033 0.000 1.124 104 R HN 0.428 nan 8.270 nan 0.000 0.450 105 Y N 0.429 120.770 120.300 0.068 0.000 2.341 105 Y HA 0.325 4.875 4.550 0.000 0.000 0.338 105 Y C 0.128 175.996 175.900 -0.053 0.000 0.965 105 Y CA -0.690 57.413 58.100 0.005 0.000 1.108 105 Y CB 2.489 40.964 38.460 0.026 0.000 1.180 105 Y HN 0.404 nan 8.280 nan 0.000 0.458 106 T N 5.228 119.810 114.554 0.048 0.000 2.815 106 T HA 0.455 4.805 4.350 0.001 0.000 0.289 106 T C -0.509 174.151 174.700 -0.067 0.000 1.000 106 T CA -0.539 61.526 62.100 -0.059 0.000 0.958 106 T CB 0.388 69.199 68.868 -0.095 0.000 0.944 106 T HN 0.271 nan 8.240 nan 0.000 0.442 107 I N 4.347 124.840 120.570 -0.129 0.000 2.291 107 I HA 0.282 4.452 4.170 0.001 0.000 0.290 107 I C -0.346 175.695 176.117 -0.127 0.000 1.050 107 I CA -0.897 60.356 61.300 -0.077 0.000 1.245 107 I CB -0.132 37.827 38.000 -0.069 0.000 1.405 107 I HN 0.601 nan 8.210 nan 0.000 0.478 108 Y N 4.344 124.633 120.300 -0.017 0.000 2.299 108 Y HA 0.573 5.123 4.550 0.001 0.000 0.326 108 Y C 0.651 176.555 175.900 0.006 0.000 1.164 108 Y CA -0.421 57.675 58.100 -0.008 0.000 1.234 108 Y CB 1.422 39.882 38.460 -0.000 0.000 1.219 108 Y HN 0.646 nan 8.280 nan 0.000 0.497 109 A N 2.869 125.769 122.820 0.133 0.000 2.427 109 A HA 0.660 4.980 4.320 0.001 0.000 0.298 109 A C -1.207 176.438 177.584 0.103 0.000 1.036 109 A CA -0.923 51.177 52.037 0.105 0.000 0.701 109 A CB 0.972 19.984 19.000 0.020 0.000 1.250 109 A HN 0.777 nan 8.150 nan 0.000 0.412 110 E N 2.227 122.514 120.200 0.144 0.000 2.155 110 E HA 0.525 4.876 4.350 0.001 0.000 0.264 110 E C -1.228 175.499 176.600 0.211 0.000 0.886 110 E CA -0.361 56.126 56.400 0.145 0.000 0.752 110 E CB 1.921 31.700 29.700 0.131 0.000 1.133 110 E HN 0.594 nan 8.360 nan 0.000 0.414 111 L N 1.911 123.275 121.223 0.234 0.000 2.317 111 L HA 0.574 4.914 4.340 0.001 0.000 0.281 111 L C -0.065 177.180 176.870 0.625 0.000 1.024 111 L CA -0.642 54.449 54.840 0.419 0.000 0.810 111 L CB 1.590 43.855 42.059 0.343 0.000 1.240 111 L HN 0.429 nan 8.230 nan 0.000 0.427 112 S N 1.746 117.768 115.700 0.537 0.000 2.599 112 S HA 0.435 4.906 4.470 0.001 0.000 0.287 112 S C -2.062 172.457 174.600 -0.136 0.000 1.105 112 S CA -0.988 57.347 58.200 0.225 0.000 0.899 112 S CB 2.410 65.694 63.200 0.139 0.000 1.100 112 S HN 0.354 nan 8.310 nan 0.000 0.482 113 P HA -0.086 nan 4.420 nan 0.000 0.216 113 P C 0.040 177.255 177.300 -0.142 0.000 1.150 113 P CA 1.458 64.084 63.100 -0.790 0.000 0.843 113 P CB 0.052 31.435 31.700 -0.530 0.000 0.787 114 Y N -1.898 118.349 120.300 -0.088 0.000 2.696 114 Y HA 0.492 5.042 4.550 0.001 0.000 0.260 114 Y C 0.548 176.532 175.900 0.140 0.000 1.165 114 Y CA -0.167 57.935 58.100 0.003 0.000 1.189 114 Y CB 0.519 38.896 38.460 -0.139 0.000 1.180 114 Y HN -0.182 nan 8.280 nan 0.000 0.538 115 S N 0.206 116.117 115.700 0.352 0.000 2.543 115 S HA 0.629 5.099 4.470 0.001 0.000 0.274 115 S C -1.836 172.935 174.600 0.284 0.000 1.149 115 S CA -0.524 57.835 58.200 0.265 0.000 0.866 115 S CB 0.676 63.953 63.200 0.127 0.000 1.111 115 S HN 0.208 nan 8.310 nan 0.000 0.457 116 Y N 0.346 120.682 120.300 0.060 0.000 2.597 116 Y HA 0.837 5.387 4.550 0.001 0.000 0.340 116 Y C -0.708 175.209 175.900 0.028 0.000 1.097 116 Y CA -0.777 57.350 58.100 0.045 0.000 1.037 116 Y CB 1.068 39.529 38.460 0.002 0.000 1.305 116 Y HN 0.682 nan 8.280 nan 0.000 0.463 117 S N 0.879 116.701 115.700 0.204 0.000 2.568 117 S HA 0.822 5.292 4.470 0.001 0.000 0.293 117 S C -1.063 173.665 174.600 0.214 0.000 1.089 117 S CA -0.578 57.691 58.200 0.114 0.000 0.945 117 S CB 1.965 65.206 63.200 0.067 0.000 1.077 117 S HN 1.095 nan 8.310 nan 0.000 0.485 118 T N 1.145 115.800 114.554 0.168 0.000 2.916 118 T HA 0.682 5.033 4.350 0.001 0.000 0.298 118 T C -1.374 173.392 174.700 0.111 0.000 1.031 118 T CA -0.227 61.971 62.100 0.163 0.000 0.993 118 T CB 1.602 70.583 68.868 0.188 0.000 1.045 118 T HN 0.769 nan 8.240 nan 0.000 0.454 119 T N 3.190 117.818 114.554 0.123 0.000 2.886 119 T HA 0.754 5.104 4.350 0.001 0.000 0.292 119 T C -0.690 174.090 174.700 0.132 0.000 1.012 119 T CA -0.576 61.575 62.100 0.086 0.000 0.982 119 T CB 1.496 70.377 68.868 0.022 0.000 1.018 119 T HN 0.874 nan 8.240 nan 0.000 0.451 120 A N 2.595 125.458 122.820 0.071 0.000 2.304 120 A HA 0.775 5.096 4.320 0.001 0.000 0.323 120 A C -0.472 177.155 177.584 0.071 0.000 1.195 120 A CA -0.589 51.483 52.037 0.058 0.000 0.826 120 A CB 0.757 19.732 19.000 -0.042 0.000 1.184 120 A HN 0.671 nan 8.150 nan 0.000 0.496 121 V N 3.371 123.353 119.914 0.113 0.000 2.384 121 V HA 0.430 4.550 4.120 0.001 0.000 0.287 121 V C -0.483 175.600 176.094 -0.018 0.000 1.020 121 V CA -0.354 61.988 62.300 0.070 0.000 0.850 121 V CB 1.477 33.395 31.823 0.158 0.000 0.987 121 V HN 0.635 nan 8.190 nan 0.000 0.436 122 V N 4.632 124.496 119.914 -0.084 0.000 2.407 122 V HA 0.629 4.749 4.120 0.001 0.000 0.291 122 V C 0.176 176.160 176.094 -0.182 0.000 1.018 122 V CA -0.400 61.756 62.300 -0.241 0.000 0.842 122 V CB 1.962 33.636 31.823 -0.248 0.000 0.996 122 V HN 0.994 nan 8.190 nan 0.000 0.426 123 T N 0.658 115.092 114.554 -0.199 0.000 2.908 123 T HA 0.502 4.853 4.350 0.001 0.000 0.290 123 T C -0.536 174.092 174.700 -0.119 0.000 1.034 123 T CA -0.814 61.216 62.100 -0.118 0.000 1.010 123 T CB 2.021 70.848 68.868 -0.070 0.000 1.068 123 T HN 0.424 nan 8.240 nan 0.000 0.481 124 N N 3.444 122.100 118.700 -0.073 0.000 2.485 124 N HA 0.378 5.119 4.740 0.001 0.000 0.243 124 N C -1.826 173.666 175.510 -0.030 0.000 0.987 124 N CA -1.473 51.547 53.050 -0.050 0.000 0.940 124 N CB 0.555 39.021 38.487 -0.035 0.000 1.122 124 N HN 0.647 nan 8.380 nan 0.000 0.509 125 P HA 0.000 nan 4.420 nan 0.000 0.216 125 P CA 0.000 63.095 63.100 -0.009 0.000 0.800 125 P CB 0.000 31.701 31.700 0.002 0.000 0.726