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 3imu_1_B DATA FIRST_RESID 11 DATA SEQUENCE PLMVKVLDAV RGSPAINVAV HVFRKAADDT WEPFASGKTS ESGELHGLTT DATA SEQUENCE EEEFVEGIYK VEIDTKSYWK ALGISPFHEH AEVVFTANDS GPRRYTIAAL DATA SEQUENCE LSPYSYSTTA VVTN 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 11 P HA 0.000 nan 4.420 nan 0.000 0.216 11 P C 0.000 177.236 177.300 -0.107 0.000 1.155 11 P CA 0.000 63.108 63.100 0.014 0.000 0.800 11 P CB 0.000 31.746 31.700 0.076 0.000 0.726 12 L N 1.606 122.672 121.223 -0.261 0.000 2.439 12 L HA 0.688 5.019 4.340 -0.016 0.000 0.270 12 L C -1.182 175.573 176.870 -0.191 0.000 0.972 12 L CA -0.401 54.249 54.840 -0.317 0.000 0.836 12 L CB 1.702 43.362 42.059 -0.665 0.000 1.255 12 L HN -0.062 nan 8.230 nan 0.000 0.404 13 M N 4.700 124.209 119.600 -0.153 0.000 2.572 13 M HA 0.705 5.176 4.480 -0.016 0.000 0.299 13 M C -1.302 174.885 176.300 -0.189 0.000 1.205 13 M CA -0.985 54.188 55.300 -0.212 0.000 0.876 13 M CB 2.552 35.017 32.600 -0.224 0.000 1.728 13 M HN 0.232 nan 8.290 nan 0.000 0.458 14 V N 1.752 121.531 119.914 -0.226 0.000 2.588 14 V HA 0.578 4.689 4.120 -0.016 0.000 0.304 14 V C -0.849 175.133 176.094 -0.186 0.000 1.042 14 V CA -0.733 61.465 62.300 -0.169 0.000 0.877 14 V CB 2.144 33.888 31.823 -0.133 0.000 0.996 14 V HN 0.798 nan 8.190 nan 0.000 0.425 15 K N 3.364 123.679 120.400 -0.141 0.000 2.471 15 K HA 0.809 5.120 4.320 -0.016 0.000 0.252 15 K C -1.827 174.708 176.600 -0.109 0.000 0.938 15 K CA -0.444 55.769 56.287 -0.123 0.000 0.796 15 K CB 2.152 34.595 32.500 -0.095 0.000 1.161 15 K HN 0.476 nan 8.250 nan 0.000 0.425 16 V N 5.526 125.365 119.914 -0.124 0.000 2.588 16 V HA 0.518 4.629 4.120 -0.016 0.000 0.304 16 V C -0.661 175.346 176.094 -0.144 0.000 1.042 16 V CA -0.865 61.345 62.300 -0.150 0.000 0.877 16 V CB 1.424 33.111 31.823 -0.227 0.000 0.996 16 V HN 0.700 nan 8.190 nan 0.000 0.425 17 L N 2.956 124.113 121.223 -0.109 0.000 2.341 17 L HA 0.677 5.007 4.340 -0.016 0.000 0.267 17 L C -0.908 175.935 176.870 -0.046 0.000 1.009 17 L CA -0.598 54.203 54.840 -0.064 0.000 0.819 17 L CB 2.366 44.419 42.059 -0.011 0.000 1.323 17 L HN 0.577 nan 8.230 nan 0.000 0.425 18 D N 0.991 121.396 120.400 0.007 0.000 2.414 18 D HA 0.386 5.016 4.640 -0.016 0.000 0.232 18 D C 0.338 176.747 176.300 0.183 0.000 1.070 18 D CA -0.379 53.691 54.000 0.116 0.000 0.839 18 D CB 2.250 43.129 40.800 0.130 0.000 1.079 18 D HN 0.598 nan 8.370 nan 0.000 0.521 19 A N 3.283 126.252 122.820 0.248 0.000 2.167 19 A HA 0.043 4.353 4.320 -0.016 0.000 0.214 19 A C 1.849 179.551 177.584 0.198 0.000 1.151 19 A CA 0.464 52.618 52.037 0.196 0.000 0.735 19 A CB 0.130 19.239 19.000 0.181 0.000 0.802 19 A HN 0.478 nan 8.150 nan 0.000 0.467 20 V N -0.433 119.654 119.914 0.288 0.000 2.446 20 V HA -0.080 4.031 4.120 -0.016 0.000 0.244 20 V C 2.375 178.578 176.094 0.182 0.000 1.039 20 V CA 1.677 64.120 62.300 0.237 0.000 1.045 20 V CB -0.516 31.503 31.823 0.327 0.000 0.681 20 V HN 0.513 nan 8.190 nan 0.000 0.459 21 R N -0.142 120.477 120.500 0.197 0.000 2.290 21 R HA 0.275 4.606 4.340 -0.016 0.000 0.197 21 R C 1.343 177.704 176.300 0.102 0.000 0.913 21 R CA 0.657 56.839 56.100 0.136 0.000 1.040 21 R CB 0.415 30.797 30.300 0.137 0.000 0.992 21 R HN 0.534 nan 8.270 nan 0.000 0.500 22 G N 2.314 111.178 108.800 0.105 0.000 2.324 22 G HA2 -0.272 3.679 3.960 -0.016 0.000 0.292 22 G HA3 -0.272 3.679 3.960 -0.016 0.000 0.292 22 G C -0.166 174.770 174.900 0.060 0.000 1.079 22 G CA 0.551 45.696 45.100 0.075 0.000 1.026 22 G HN 0.444 nan 8.290 nan 0.000 0.506 23 S N -1.595 114.143 115.700 0.063 0.000 2.638 23 S HA 0.886 5.346 4.470 -0.016 0.000 0.274 23 S C -3.089 171.527 174.600 0.027 0.000 1.157 23 S CA -1.502 56.725 58.200 0.046 0.000 0.826 23 S CB 2.917 66.151 63.200 0.058 0.000 1.139 23 S HN 0.114 nan 8.310 nan 0.000 0.474 24 P HA 0.347 nan 4.420 nan 0.000 0.269 24 P C -0.975 176.304 177.300 -0.035 0.000 1.215 24 P CA -0.128 62.959 63.100 -0.022 0.000 0.780 24 P CB 0.218 31.908 31.700 -0.015 0.000 0.898 25 A N 3.923 126.662 122.820 -0.136 0.000 2.316 25 A HA 0.422 4.732 4.320 -0.016 0.000 0.311 25 A C 0.110 177.590 177.584 -0.173 0.000 1.339 25 A CA -0.511 51.351 52.037 -0.292 0.000 0.960 25 A CB -0.813 17.725 19.000 -0.770 0.000 1.152 25 A HN 0.443 nan 8.150 nan 0.000 0.547 26 I N 2.032 122.615 120.570 0.022 0.000 2.440 26 I HA 0.206 4.366 4.170 -0.016 0.000 0.294 26 I C 0.426 176.580 176.117 0.062 0.000 0.995 26 I CA -0.565 60.751 61.300 0.027 0.000 1.306 26 I CB 0.791 38.816 38.000 0.042 0.000 1.407 26 I HN 0.709 nan 8.210 nan 0.000 0.501 27 N N 2.462 121.169 118.700 0.011 0.000 2.747 27 N HA -0.135 4.596 4.740 -0.016 0.000 0.249 27 N C -0.779 174.745 175.510 0.024 0.000 1.107 27 N CA 0.341 53.400 53.050 0.015 0.000 0.707 27 N CB -0.836 37.668 38.487 0.029 0.000 1.054 27 N HN 0.284 nan 8.380 nan 0.000 0.555 28 V N 0.650 120.547 119.914 -0.027 0.000 2.498 28 V HA 0.521 4.631 4.120 -0.016 0.000 0.279 28 V C 1.082 177.143 176.094 -0.054 0.000 1.048 28 V CA -0.607 61.659 62.300 -0.055 0.000 0.967 28 V CB 1.491 33.189 31.823 -0.209 0.000 0.988 28 V HN 0.358 nan 8.190 nan 0.000 0.473 29 A N 5.382 128.194 122.820 -0.014 0.000 2.401 29 A HA 0.634 4.945 4.320 -0.016 0.000 0.259 29 A C -0.382 177.190 177.584 -0.020 0.000 1.103 29 A CA -0.218 51.806 52.037 -0.022 0.000 0.789 29 A CB 0.445 19.486 19.000 0.067 0.000 1.035 29 A HN 0.717 nan 8.150 nan 0.000 0.491 30 V N 4.560 124.401 119.914 -0.122 0.000 2.577 30 V HA 0.385 4.495 4.120 -0.016 0.000 0.303 30 V C -0.588 175.361 176.094 -0.242 0.000 1.042 30 V CA -0.573 61.669 62.300 -0.096 0.000 0.872 30 V CB 1.621 33.378 31.823 -0.110 0.000 0.998 30 V HN 0.957 nan 8.190 nan 0.000 0.423 31 H N 2.961 121.981 119.070 -0.084 0.000 2.547 31 H HA 0.611 5.157 4.556 -0.016 0.000 0.342 31 H C -1.118 174.064 175.328 -0.244 0.000 1.048 31 H CA -0.520 55.404 56.048 -0.206 0.000 1.204 31 H CB 2.539 32.186 29.762 -0.191 0.000 1.493 31 H HN 0.413 nan 8.280 nan 0.000 0.511 32 V N 4.709 124.482 119.914 -0.235 0.000 2.483 32 V HA 0.347 4.458 4.120 -0.016 0.000 0.295 32 V C -0.529 175.427 176.094 -0.230 0.000 1.035 32 V CA -0.587 61.679 62.300 -0.055 0.000 0.896 32 V CB 0.956 32.889 31.823 0.184 0.000 0.986 32 V HN 0.473 nan 8.190 nan 0.000 0.447 33 F N 2.671 122.736 119.950 0.192 0.000 2.563 33 F HA 0.720 5.238 4.527 -0.016 0.000 0.316 33 F C 0.102 176.017 175.800 0.192 0.000 1.076 33 F CA -0.810 57.323 58.000 0.222 0.000 0.921 33 F CB 1.991 41.070 39.000 0.131 0.000 1.209 33 F HN 0.330 nan 8.300 nan 0.000 0.462 34 R N 1.927 122.613 120.500 0.310 0.000 2.562 34 R HA 0.399 4.730 4.340 -0.016 0.000 0.298 34 R C -0.807 175.502 176.300 0.016 0.000 0.961 34 R CA -0.883 55.141 56.100 -0.127 0.000 0.881 34 R CB 1.441 31.458 30.300 -0.472 0.000 1.159 34 R HN 0.715 nan 8.270 nan 0.000 0.450 35 K N 2.667 122.933 120.400 -0.223 0.000 2.368 35 K HA 0.244 4.554 4.320 -0.016 0.000 0.282 35 K C -0.694 175.694 176.600 -0.353 0.000 1.035 35 K CA -0.065 55.894 56.287 -0.547 0.000 0.973 35 K CB 0.992 32.995 32.500 -0.828 0.000 0.957 35 K HN 0.671 nan 8.250 nan 0.000 0.474 36 A N 3.223 125.860 122.820 -0.305 0.000 2.242 36 A HA 0.497 4.807 4.320 -0.016 0.000 0.304 36 A C 1.081 178.544 177.584 -0.201 0.000 1.100 36 A CA 0.223 52.146 52.037 -0.190 0.000 0.860 36 A CB 0.694 19.623 19.000 -0.119 0.000 1.168 36 A HN 0.918 nan 8.150 nan 0.000 0.503 37 A N 0.082 122.820 122.820 -0.137 0.000 1.948 37 A HA -0.177 4.134 4.320 -0.016 0.000 0.220 37 A C 1.331 178.840 177.584 -0.125 0.000 1.177 37 A CA 2.324 54.290 52.037 -0.118 0.000 0.636 37 A CB -0.618 18.333 19.000 -0.080 0.000 0.815 37 A HN 0.891 nan 8.150 nan 0.000 0.449 38 D N -2.871 117.453 120.400 -0.127 0.000 2.342 38 D HA 0.132 4.763 4.640 -0.016 0.000 0.221 38 D C -0.172 176.035 176.300 -0.155 0.000 1.101 38 D CA 0.576 54.507 54.000 -0.115 0.000 0.837 38 D CB -0.139 40.610 40.800 -0.084 0.000 0.938 38 D HN 0.256 nan 8.370 nan 0.000 0.508 39 D N -0.448 119.817 120.400 -0.225 0.000 3.070 39 D HA -0.145 4.486 4.640 -0.016 0.000 0.210 39 D C -0.166 175.888 176.300 -0.410 0.000 1.103 39 D CA 1.424 55.232 54.000 -0.320 0.000 0.980 39 D CB -1.729 38.934 40.800 -0.228 0.000 1.100 39 D HN 0.581 nan 8.370 nan 0.000 0.423 40 T N -3.172 111.189 114.554 -0.322 0.000 2.902 40 T HA 0.527 4.867 4.350 -0.016 0.000 0.280 40 T C 0.155 174.635 174.700 -0.367 0.000 0.992 40 T CA -0.598 61.330 62.100 -0.286 0.000 1.015 40 T CB 1.095 69.902 68.868 -0.102 0.000 1.044 40 T HN 0.184 nan 8.240 nan 0.000 0.520 41 W N 1.651 122.911 121.300 -0.068 0.000 2.291 41 W HA 0.392 5.043 4.660 -0.016 0.000 0.312 41 W C 0.429 177.000 176.519 0.087 0.000 1.061 41 W CA -0.791 56.527 57.345 -0.045 0.000 1.296 41 W CB 0.738 30.064 29.460 -0.224 0.000 1.223 41 W HN 0.838 nan 8.180 nan 0.000 0.421 42 E N 4.121 124.554 120.200 0.389 0.000 2.216 42 E HA 0.479 4.819 4.350 -0.016 0.000 0.279 42 E C -2.490 174.394 176.600 0.473 0.000 0.997 42 E CA -2.518 54.097 56.400 0.358 0.000 0.817 42 E CB 1.412 31.228 29.700 0.193 0.000 1.096 42 E HN 0.028 nan 8.360 nan 0.000 0.393 43 P HA -0.066 nan 4.420 nan 0.000 0.264 43 P C -1.181 176.215 177.300 0.160 0.000 1.183 43 P CA 0.245 63.423 63.100 0.130 0.000 0.763 43 P CB 0.215 31.967 31.700 0.087 0.000 0.807 44 F N 3.125 123.025 119.950 -0.083 0.000 2.531 44 F HA 0.590 5.108 4.527 -0.015 0.000 0.273 44 F C -0.069 175.711 175.800 -0.034 0.000 0.960 44 F CA 0.533 58.539 58.000 0.010 0.000 1.207 44 F CB 0.431 39.514 39.000 0.137 0.000 1.012 44 F HN 0.378 nan 8.300 nan 0.000 0.738 45 A N -0.122 122.633 122.820 -0.109 0.000 2.599 45 A HA 0.649 4.960 4.320 -0.016 0.000 0.294 45 A C -1.094 176.375 177.584 -0.191 0.000 1.055 45 A CA 0.104 52.020 52.037 -0.201 0.000 0.683 45 A CB 0.639 19.511 19.000 -0.213 0.000 1.278 45 A HN 0.558 nan 8.150 nan 0.000 0.412 46 S N -0.366 115.199 115.700 -0.225 0.000 2.615 46 S HA 0.996 5.457 4.470 -0.016 0.000 0.269 46 S C -0.150 174.298 174.600 -0.254 0.000 1.161 46 S CA -0.025 57.987 58.200 -0.313 0.000 0.817 46 S CB 1.184 64.069 63.200 -0.526 0.000 1.131 46 S HN 2.697 nan 8.310 nan 0.000 0.467 47 G N 0.199 108.832 108.800 -0.278 0.000 2.340 47 G HA2 0.533 4.484 3.960 -0.016 0.000 0.299 47 G HA3 0.533 4.484 3.960 -0.016 0.000 0.299 47 G C -2.372 172.427 174.900 -0.169 0.000 1.291 47 G CA -0.874 44.114 45.100 -0.187 0.000 0.841 47 G HN 0.626 nan 8.290 nan 0.000 0.500 48 K N 1.193 121.526 120.400 -0.111 0.000 2.324 48 K HA 0.554 4.865 4.320 -0.016 0.000 0.253 48 K C 0.190 176.747 176.600 -0.073 0.000 0.932 48 K CA -0.512 55.725 56.287 -0.083 0.000 0.799 48 K CB 1.777 34.245 32.500 -0.054 0.000 1.154 48 K HN 0.918 nan 8.250 nan 0.000 0.425 49 T N -0.766 113.740 114.554 -0.079 0.000 2.932 49 T HA 0.051 4.391 4.350 -0.016 0.000 0.312 49 T C 0.944 175.618 174.700 -0.043 0.000 1.071 49 T CA -0.454 61.600 62.100 -0.076 0.000 1.128 49 T CB 0.449 69.254 68.868 -0.105 0.000 0.984 49 T HN 0.554 nan 8.240 nan 0.000 0.549 50 S N 1.767 117.451 115.700 -0.026 0.000 2.640 50 S HA 0.176 4.636 4.470 -0.016 0.000 0.262 50 S C 1.178 175.774 174.600 -0.007 0.000 1.232 50 S CA -0.782 57.415 58.200 -0.006 0.000 0.988 50 S CB 0.370 63.582 63.200 0.020 0.000 1.034 50 S HN 0.738 nan 8.310 nan 0.000 0.569 51 E N 0.648 120.849 120.200 0.001 0.000 2.331 51 E HA -0.096 4.244 4.350 -0.016 0.000 0.199 51 E C 1.804 178.406 176.600 0.003 0.000 1.008 51 E CA 1.396 57.797 56.400 0.003 0.000 0.843 51 E CB -0.400 29.302 29.700 0.004 0.000 0.761 51 E HN 0.770 nan 8.360 nan 0.000 0.507 52 S N -1.500 114.204 115.700 0.006 0.000 2.557 52 S HA 0.300 4.761 4.470 -0.016 0.000 0.223 52 S C 1.368 175.963 174.600 -0.008 0.000 0.969 52 S CA 0.401 58.606 58.200 0.007 0.000 0.927 52 S CB 0.610 63.824 63.200 0.024 0.000 0.806 52 S HN 0.219 nan 8.310 nan 0.000 0.489 53 G N 0.642 109.426 108.800 -0.027 0.000 2.143 53 G HA2 -0.222 3.729 3.960 -0.016 0.000 0.248 53 G HA3 -0.222 3.729 3.960 -0.016 0.000 0.248 53 G C -0.335 174.516 174.900 -0.082 0.000 0.991 53 G CA 0.198 45.258 45.100 -0.066 0.000 0.689 53 G HN 0.618 nan 8.290 nan 0.000 0.522 54 E N -1.124 119.042 120.200 -0.058 0.000 2.244 54 E HA 0.721 5.062 4.350 -0.016 0.000 0.266 54 E C -0.975 175.552 176.600 -0.123 0.000 0.914 54 E CA -1.112 55.219 56.400 -0.116 0.000 0.794 54 E CB 2.287 31.963 29.700 -0.040 0.000 1.210 54 E HN 0.177 nan 8.360 nan 0.000 0.414 55 L N 2.542 123.616 121.223 -0.249 0.000 2.404 55 L HA 0.390 4.721 4.340 -0.016 0.000 0.272 55 L C -1.604 175.077 176.870 -0.315 0.000 0.980 55 L CA -0.232 54.496 54.840 -0.187 0.000 0.836 55 L CB 0.872 42.841 42.059 -0.150 0.000 1.238 55 L HN 0.576 nan 8.230 nan 0.000 0.408 56 H N 2.583 121.611 119.070 -0.070 0.000 2.737 56 H HA 0.774 5.321 4.556 -0.015 0.000 0.358 56 H C 0.780 176.063 175.328 -0.075 0.000 1.187 56 H CA -0.141 55.866 56.048 -0.069 0.000 1.221 56 H CB 1.882 31.611 29.762 -0.056 0.000 1.799 56 H HN 0.740 nan 8.280 nan 0.000 0.568 57 G N 0.173 109.010 108.800 0.061 0.000 2.136 57 G HA2 -0.266 3.684 3.960 -0.016 0.000 0.242 57 G HA3 -0.266 3.684 3.960 -0.016 0.000 0.242 57 G C 0.829 175.696 174.900 -0.055 0.000 0.989 57 G CA 0.487 45.586 45.100 -0.001 0.000 0.682 57 G HN 0.521 nan 8.290 nan 0.000 0.522 58 L N -0.875 120.301 121.223 -0.078 0.000 2.093 58 L HA 0.216 4.546 4.340 -0.016 0.000 0.208 58 L C 1.677 178.463 176.870 -0.141 0.000 1.085 58 L CA 1.992 56.765 54.840 -0.111 0.000 0.755 58 L CB -0.016 41.983 42.059 -0.100 0.000 0.904 58 L HN 0.462 nan 8.230 nan 0.000 0.435 59 T N -2.282 112.206 114.554 -0.110 0.000 2.731 59 T HA 0.423 4.764 4.350 -0.016 0.000 0.300 59 T C -0.893 173.788 174.700 -0.030 0.000 1.283 59 T CA -0.250 61.800 62.100 -0.084 0.000 1.005 59 T CB 1.649 70.544 68.868 0.045 0.000 1.420 59 T HN 0.154 nan 8.240 nan 0.000 0.503 60 T N -0.727 113.849 114.554 0.035 0.000 2.930 60 T HA 0.548 4.889 4.350 -0.016 0.000 0.290 60 T C 0.954 175.735 174.700 0.135 0.000 1.052 60 T CA -0.712 61.422 62.100 0.058 0.000 1.017 60 T CB 1.638 70.532 68.868 0.043 0.000 1.137 60 T HN 0.618 nan 8.240 nan 0.000 0.511 61 E N 0.317 120.591 120.200 0.123 0.000 2.097 61 E HA -0.239 4.101 4.350 -0.016 0.000 0.196 61 E C 1.791 178.496 176.600 0.175 0.000 1.000 61 E CA 1.649 58.148 56.400 0.166 0.000 0.804 61 E CB -0.025 29.747 29.700 0.119 0.000 0.740 61 E HN 0.870 nan 8.360 nan 0.000 0.454 62 E N 0.773 121.052 120.200 0.132 0.000 2.077 62 E HA -0.208 4.133 4.350 -0.016 0.000 0.193 62 E C 1.672 178.365 176.600 0.156 0.000 0.989 62 E CA 1.311 57.781 56.400 0.116 0.000 0.800 62 E CB 0.155 29.903 29.700 0.080 0.000 0.746 62 E HN 0.269 nan 8.360 nan 0.000 0.452 63 E N -0.682 119.638 120.200 0.201 0.000 2.299 63 E HA -0.069 4.272 4.350 -0.016 0.000 0.193 63 E C 0.164 177.052 176.600 0.480 0.000 0.998 63 E CA -0.089 56.480 56.400 0.282 0.000 0.851 63 E CB 0.083 29.908 29.700 0.207 0.000 0.795 63 E HN 0.149 nan 8.360 nan 0.000 0.492 64 F N 3.096 123.198 119.950 0.253 0.000 2.640 64 F HA 0.111 4.629 4.527 -0.016 0.000 0.354 64 F C 0.208 176.076 175.800 0.113 0.000 1.213 64 F CA -1.325 56.788 58.000 0.188 0.000 1.314 64 F CB -0.289 38.756 39.000 0.074 0.000 1.679 64 F HN -0.301 nan 8.300 nan 0.000 0.622 65 V N 0.276 120.211 119.914 0.036 0.000 3.083 65 V HA 0.355 4.466 4.120 -0.016 0.000 0.306 65 V C 0.493 176.488 176.094 -0.166 0.000 1.077 65 V CA -1.141 61.131 62.300 -0.048 0.000 1.073 65 V CB 0.647 32.482 31.823 0.020 0.000 1.081 65 V HN 0.433 nan 8.190 nan 0.000 0.474 66 E N 1.047 121.173 120.200 -0.123 0.000 2.467 66 E HA 0.450 4.790 4.350 -0.016 0.000 0.264 66 E C 0.384 176.912 176.600 -0.120 0.000 1.020 66 E CA 1.064 57.395 56.400 -0.115 0.000 0.945 66 E CB 0.444 30.108 29.700 -0.060 0.000 0.942 66 E HN 1.248 nan 8.360 nan 0.000 0.449 67 G N 1.239 109.963 108.800 -0.126 0.000 2.341 67 G HA2 0.181 4.132 3.960 -0.016 0.000 0.293 67 G HA3 0.181 4.132 3.960 -0.016 0.000 0.293 67 G C -1.354 173.377 174.900 -0.281 0.000 1.298 67 G CA -1.096 43.849 45.100 -0.259 0.000 0.868 67 G HN 0.389 nan 8.290 nan 0.000 0.540 68 I N 0.844 121.185 120.570 -0.380 0.000 2.331 68 I HA 0.469 4.630 4.170 -0.016 0.000 0.292 68 I C -0.737 175.136 176.117 -0.407 0.000 0.998 68 I CA -0.571 60.571 61.300 -0.264 0.000 1.267 68 I CB 1.075 38.997 38.000 -0.130 0.000 1.386 68 I HN 0.395 nan 8.210 nan 0.000 0.476 69 Y N 4.988 125.056 120.300 -0.386 0.000 2.509 69 Y HA 0.497 5.037 4.550 -0.016 0.000 0.341 69 Y C -0.028 175.692 175.900 -0.300 0.000 1.038 69 Y CA -0.900 56.975 58.100 -0.375 0.000 1.089 69 Y CB 1.812 39.841 38.460 -0.719 0.000 1.241 69 Y HN 0.378 nan 8.280 nan 0.000 0.468 70 K N 1.810 122.191 120.400 -0.032 0.000 2.463 70 K HA 0.685 4.996 4.320 -0.016 0.000 0.255 70 K C -2.140 174.507 176.600 0.077 0.000 0.942 70 K CA -0.576 55.604 56.287 -0.178 0.000 0.814 70 K CB 1.345 33.321 32.500 -0.872 0.000 1.122 70 K HN 0.539 nan 8.250 nan 0.000 0.425 71 V N 4.045 124.029 119.914 0.115 0.000 2.328 71 V HA 0.250 4.360 4.120 -0.016 0.000 0.278 71 V C -0.429 175.693 176.094 0.048 0.000 1.021 71 V CA -0.669 61.705 62.300 0.124 0.000 0.838 71 V CB 1.062 32.978 31.823 0.155 0.000 0.999 71 V HN 0.831 nan 8.190 nan 0.000 0.447 72 E N 5.257 125.496 120.200 0.065 0.000 2.113 72 E HA 0.542 4.883 4.350 -0.016 0.000 0.273 72 E C -1.075 175.531 176.600 0.011 0.000 0.924 72 E CA -0.553 55.835 56.400 -0.021 0.000 0.764 72 E CB 1.137 30.809 29.700 -0.046 0.000 1.104 72 E HN 0.667 nan 8.360 nan 0.000 0.406 73 I N 4.118 124.667 120.570 -0.034 0.000 2.321 73 I HA 0.166 4.327 4.170 -0.016 0.000 0.291 73 I C -0.481 175.640 176.117 0.008 0.000 0.998 73 I CA -0.805 60.471 61.300 -0.041 0.000 1.227 73 I CB 1.359 39.287 38.000 -0.120 0.000 1.368 73 I HN 0.424 nan 8.210 nan 0.000 0.466 74 D N 5.367 125.794 120.400 0.044 0.000 2.551 74 D HA 0.027 4.658 4.640 -0.016 0.000 0.223 74 D C 1.623 177.966 176.300 0.073 0.000 1.144 74 D CA 0.071 54.127 54.000 0.093 0.000 1.025 74 D CB 0.660 41.529 40.800 0.114 0.000 1.085 74 D HN 0.635 nan 8.370 nan 0.000 0.506 75 T N -1.563 113.037 114.554 0.077 0.000 2.867 75 T HA -0.182 4.159 4.350 -0.016 0.000 0.268 75 T C 1.723 176.571 174.700 0.248 0.000 1.057 75 T CA 0.671 62.834 62.100 0.104 0.000 1.136 75 T CB 0.235 69.194 68.868 0.151 0.000 0.874 75 T HN 0.200 nan 8.240 nan 0.000 0.466 76 K N 1.039 121.574 120.400 0.224 0.000 2.026 76 K HA -0.063 4.248 4.320 -0.016 0.000 0.208 76 K C 2.544 179.257 176.600 0.189 0.000 1.048 76 K CA 1.478 57.901 56.287 0.227 0.000 0.929 76 K CB -0.303 32.270 32.500 0.122 0.000 0.713 76 K HN 0.347 nan 8.250 nan 0.000 0.439 77 S N 0.080 115.860 115.700 0.134 0.000 2.382 77 S HA -0.162 4.299 4.470 -0.016 0.000 0.228 77 S C 1.562 176.206 174.600 0.074 0.000 1.027 77 S CA 1.133 59.390 58.200 0.095 0.000 0.991 77 S CB -0.472 62.775 63.200 0.079 0.000 0.823 77 S HN 0.421 nan 8.310 nan 0.000 0.469 78 Y N 1.047 121.304 120.300 -0.071 0.000 2.097 78 Y HA -0.225 4.315 4.550 -0.017 0.000 0.282 78 Y C 1.858 177.647 175.900 -0.186 0.000 1.152 78 Y CA 1.405 59.379 58.100 -0.210 0.000 1.136 78 Y CB -0.641 37.573 38.460 -0.411 0.000 0.975 78 Y HN 0.288 nan 8.280 nan 0.000 0.498 79 W N 0.660 121.974 121.300 0.025 0.000 2.388 79 W HA -0.110 4.543 4.660 -0.012 0.000 0.294 79 W C 2.420 178.897 176.519 -0.070 0.000 1.212 79 W CA 1.207 58.525 57.345 -0.044 0.000 1.271 79 W CB -0.187 29.323 29.460 0.085 0.000 1.126 79 W HN -0.091 nan 8.180 nan 0.000 0.535 80 K N 0.118 120.620 120.400 0.171 0.000 2.097 80 K HA -0.103 4.208 4.320 -0.016 0.000 0.206 80 K C 2.205 178.821 176.600 0.026 0.000 1.049 80 K CA 1.311 57.654 56.287 0.094 0.000 0.933 80 K CB -0.459 32.089 32.500 0.080 0.000 0.717 80 K HN 0.101 nan 8.250 nan 0.000 0.442 81 A N 0.843 123.642 122.820 -0.035 0.000 2.067 81 A HA -0.057 4.253 4.320 -0.016 0.000 0.219 81 A C 1.755 179.284 177.584 -0.091 0.000 1.158 81 A CA 1.049 53.043 52.037 -0.071 0.000 0.661 81 A CB -0.281 18.658 19.000 -0.101 0.000 0.801 81 A HN 0.178 nan 8.150 nan 0.000 0.452 82 L N -1.347 119.811 121.223 -0.109 0.000 2.607 82 L HA 0.259 4.590 4.340 -0.016 0.000 0.228 82 L C 1.469 178.352 176.870 0.022 0.000 1.123 82 L CA 0.417 55.215 54.840 -0.071 0.000 0.890 82 L CB -0.018 41.972 42.059 -0.115 0.000 1.103 82 L HN 0.506 nan 8.230 nan 0.000 0.468 83 G N 1.299 110.120 108.800 0.035 0.000 2.176 83 G HA2 -0.281 3.669 3.960 -0.016 0.000 0.252 83 G HA3 -0.281 3.669 3.960 -0.016 0.000 0.252 83 G C 0.020 174.966 174.900 0.076 0.000 1.024 83 G CA 0.028 45.157 45.100 0.049 0.000 0.755 83 G HN 0.320 nan 8.290 nan 0.000 0.507 84 I N 0.589 121.234 120.570 0.125 0.000 2.441 84 I HA 0.450 4.611 4.170 -0.016 0.000 0.295 84 I C 0.583 176.772 176.117 0.121 0.000 0.994 84 I CA -0.758 60.619 61.300 0.129 0.000 1.144 84 I CB 2.057 40.179 38.000 0.203 0.000 1.314 84 I HN 0.106 nan 8.210 nan 0.000 0.445 85 S N 7.632 123.374 115.700 0.070 0.000 2.448 85 S HA 0.446 4.906 4.470 -0.016 0.000 0.279 85 S C -2.211 172.395 174.600 0.010 0.000 1.195 85 S CA -1.038 57.199 58.200 0.061 0.000 1.051 85 S CB 0.253 63.497 63.200 0.073 0.000 0.948 85 S HN 0.391 nan 8.310 nan 0.000 0.493 86 P HA 0.364 nan 4.420 nan 0.000 0.288 86 P C 0.190 177.313 177.300 -0.295 0.000 1.300 86 P CA -0.757 62.234 63.100 -0.183 0.000 0.910 86 P CB 0.929 32.633 31.700 0.007 0.000 1.256 87 F N 0.406 119.928 119.950 -0.715 0.000 2.188 87 F HA 0.109 4.634 4.527 -0.003 0.000 0.289 87 F C 0.903 176.423 175.800 -0.467 0.000 1.082 87 F CA 0.986 58.492 58.000 -0.823 0.000 1.282 87 F CB -0.661 37.587 39.000 -1.254 0.000 1.060 87 F HN 0.277 nan 8.300 nan 0.000 0.493 88 H N 0.523 119.505 119.070 -0.146 0.000 2.505 88 H HA 0.165 4.710 4.556 -0.019 0.000 0.351 88 H C 1.245 176.463 175.328 -0.183 0.000 1.151 88 H CA -0.095 55.852 56.048 -0.167 0.000 1.339 88 H CB 0.699 30.544 29.762 0.137 0.000 1.483 88 H HN 0.058 nan 8.280 nan 0.000 0.558 89 E N 1.221 121.310 120.200 -0.186 0.000 2.106 89 E HA -0.070 4.270 4.350 -0.016 0.000 0.192 89 E C -0.077 176.431 176.600 -0.154 0.000 0.984 89 E CA 1.212 57.464 56.400 -0.247 0.000 0.806 89 E CB 0.052 29.485 29.700 -0.446 0.000 0.750 89 E HN 0.779 nan 8.360 nan 0.000 0.458 90 H N -3.256 115.853 119.070 0.065 0.000 2.917 90 H HA 0.633 5.180 4.556 -0.015 0.000 0.299 90 H C -1.413 173.860 175.328 -0.091 0.000 1.418 90 H CA -0.702 55.344 56.048 -0.003 0.000 1.138 90 H CB 0.725 30.473 29.762 -0.024 0.000 1.830 90 H HN -0.015 nan 8.280 nan 0.000 0.514 91 A N 1.171 123.964 122.820 -0.045 0.000 2.273 91 A HA 0.631 4.942 4.320 -0.016 0.000 0.315 91 A C -0.965 176.552 177.584 -0.112 0.000 1.256 91 A CA -0.812 50.987 52.037 -0.396 0.000 0.851 91 A CB 0.438 18.828 19.000 -1.017 0.000 1.172 91 A HN 0.614 nan 8.150 nan 0.000 0.508 92 E N 1.969 122.185 120.200 0.026 0.000 2.176 92 E HA 0.556 4.897 4.350 -0.016 0.000 0.267 92 E C -1.063 175.569 176.600 0.053 0.000 0.893 92 E CA -1.139 55.260 56.400 -0.002 0.000 0.761 92 E CB 1.151 30.821 29.700 -0.050 0.000 1.133 92 E HN 0.132 nan 8.360 nan 0.000 0.409 93 V N 2.801 122.751 119.914 0.061 0.000 2.357 93 V HA 0.439 4.550 4.120 -0.016 0.000 0.284 93 V C -0.492 175.732 176.094 0.216 0.000 1.018 93 V CA -0.884 61.505 62.300 0.147 0.000 0.841 93 V CB 1.536 33.445 31.823 0.143 0.000 0.991 93 V HN 0.577 nan 8.190 nan 0.000 0.437 94 V N 6.704 126.755 119.914 0.227 0.000 2.487 94 V HA 0.734 4.844 4.120 -0.016 0.000 0.298 94 V C -0.576 175.712 176.094 0.324 0.000 1.028 94 V CA -0.548 61.869 62.300 0.195 0.000 0.860 94 V CB 1.368 33.259 31.823 0.113 0.000 0.991 94 V HN 0.832 nan 8.190 nan 0.000 0.427 95 F N 1.129 121.170 119.950 0.151 0.000 2.693 95 F HA 0.766 5.284 4.527 -0.016 0.000 0.309 95 F C -0.554 175.339 175.800 0.155 0.000 1.129 95 F CA -0.815 57.270 58.000 0.142 0.000 0.948 95 F CB 1.501 40.583 39.000 0.136 0.000 1.315 95 F HN 0.238 nan 8.300 nan 0.000 0.447 96 T N 2.242 116.938 114.554 0.237 0.000 2.799 96 T HA 0.695 5.035 4.350 -0.016 0.000 0.286 96 T C -0.105 174.741 174.700 0.243 0.000 0.973 96 T CA -0.203 61.967 62.100 0.116 0.000 1.035 96 T CB 1.164 70.090 68.868 0.097 0.000 0.932 96 T HN 0.908 nan 8.240 nan 0.000 0.469 97 A N 4.549 127.411 122.820 0.070 0.000 2.320 97 A HA 0.565 4.875 4.320 -0.016 0.000 0.287 97 A C 0.143 177.760 177.584 0.054 0.000 1.181 97 A CA -0.651 51.374 52.037 -0.020 0.000 0.831 97 A CB 0.172 18.831 19.000 -0.567 0.000 1.102 97 A HN 0.785 nan 8.150 nan 0.000 0.513 98 N N 2.117 120.935 118.700 0.196 0.000 2.346 98 N HA 0.162 4.893 4.740 -0.016 0.000 0.289 98 N C -0.767 174.828 175.510 0.142 0.000 1.027 98 N CA -0.492 52.637 53.050 0.133 0.000 0.864 98 N CB 2.078 40.644 38.487 0.131 0.000 1.370 98 N HN 0.570 nan 8.380 nan 0.000 0.481 99 D N 0.218 120.668 120.400 0.082 0.000 2.264 99 D HA -0.082 4.548 4.640 -0.016 0.000 0.208 99 D C 1.351 177.692 176.300 0.068 0.000 0.966 99 D CA 1.217 55.264 54.000 0.079 0.000 0.864 99 D CB 0.227 41.056 40.800 0.049 0.000 0.933 99 D HN 0.494 nan 8.370 nan 0.000 0.499 100 S N -0.842 114.892 115.700 0.057 0.000 2.593 100 S HA 0.241 4.702 4.470 -0.016 0.000 0.217 100 S C 1.138 175.758 174.600 0.034 0.000 0.966 100 S CA -0.218 58.006 58.200 0.040 0.000 0.914 100 S CB 0.402 63.622 63.200 0.032 0.000 0.776 100 S HN 0.154 nan 8.310 nan 0.000 0.523 101 G N 1.833 110.660 108.800 0.045 0.000 2.531 101 G HA2 0.613 4.564 3.960 -0.016 0.000 0.313 101 G HA3 0.613 4.564 3.960 -0.016 0.000 0.313 101 G C -2.961 171.926 174.900 -0.021 0.000 1.238 101 G CA -1.999 43.108 45.100 0.011 0.000 0.994 101 G HN 0.131 nan 8.290 nan 0.000 0.493 102 P HA 0.189 nan 4.420 nan 0.000 0.272 102 P C 0.481 177.696 177.300 -0.142 0.000 1.254 102 P CA -0.246 62.792 63.100 -0.103 0.000 0.795 102 P CB 0.725 32.346 31.700 -0.133 0.000 1.022 103 R N -0.101 120.356 120.500 -0.071 0.000 2.254 103 R HA 0.192 4.522 4.340 -0.016 0.000 0.193 103 R C 0.391 176.752 176.300 0.101 0.000 0.929 103 R CA 0.279 56.411 56.100 0.054 0.000 1.038 103 R CB 0.209 30.558 30.300 0.081 0.000 1.009 103 R HN 0.421 nan 8.270 nan 0.000 0.512 104 R N 0.919 121.393 120.500 -0.043 0.000 2.445 104 R HA 0.359 4.689 4.340 -0.016 0.000 0.308 104 R C -1.351 174.889 176.300 -0.101 0.000 0.961 104 R CA -0.591 55.527 56.100 0.030 0.000 0.862 104 R CB 1.392 31.698 30.300 0.009 0.000 1.144 104 R HN -0.074 nan 8.270 nan 0.000 0.447 105 Y N 0.444 120.733 120.300 -0.020 0.000 2.341 105 Y HA 0.292 4.833 4.550 -0.017 0.000 0.338 105 Y C 0.186 176.009 175.900 -0.128 0.000 0.965 105 Y CA -0.601 57.454 58.100 -0.074 0.000 1.108 105 Y CB 2.439 40.865 38.460 -0.056 0.000 1.180 105 Y HN 0.409 nan 8.280 nan 0.000 0.458 106 T N 5.273 119.819 114.554 -0.013 0.000 2.786 106 T HA 0.480 4.821 4.350 -0.016 0.000 0.283 106 T C -0.463 174.183 174.700 -0.091 0.000 0.992 106 T CA -0.531 61.531 62.100 -0.062 0.000 0.954 106 T CB 0.466 69.295 68.868 -0.064 0.000 0.934 106 T HN 0.259 nan 8.240 nan 0.000 0.440 107 I N 3.499 124.003 120.570 -0.111 0.000 2.307 107 I HA 0.533 4.694 4.170 -0.016 0.000 0.289 107 I C 0.482 176.548 176.117 -0.085 0.000 1.021 107 I CA -0.839 60.392 61.300 -0.116 0.000 1.224 107 I CB 0.385 38.314 38.000 -0.117 0.000 1.376 107 I HN 0.651 nan 8.210 nan 0.000 0.470 108 A N 5.670 128.452 122.820 -0.064 0.000 2.325 108 A HA 0.939 5.250 4.320 -0.016 0.000 0.333 108 A C -0.374 177.195 177.584 -0.026 0.000 1.155 108 A CA -0.488 51.519 52.037 -0.050 0.000 0.814 108 A CB 1.493 20.469 19.000 -0.039 0.000 1.206 108 A HN 0.799 nan 8.150 nan 0.000 0.482 109 A N 1.130 123.931 122.820 -0.032 0.000 2.422 109 A HA 0.676 4.987 4.320 -0.016 0.000 0.302 109 A C -1.497 176.090 177.584 0.006 0.000 1.041 109 A CA -0.406 51.630 52.037 -0.001 0.000 0.708 109 A CB 1.314 20.285 19.000 -0.049 0.000 1.257 109 A HN 1.597 nan 8.150 nan 0.000 0.414 110 L N 2.996 124.260 121.223 0.068 0.000 2.319 110 L HA 0.668 4.999 4.340 -0.016 0.000 0.281 110 L C -1.325 175.646 176.870 0.169 0.000 1.005 110 L CA -0.249 54.643 54.840 0.087 0.000 0.828 110 L CB 0.913 43.022 42.059 0.084 0.000 1.227 110 L HN 0.620 nan 8.230 nan 0.000 0.415 111 L N 4.250 125.587 121.223 0.191 0.000 2.317 111 L HA 0.694 5.025 4.340 -0.016 0.000 0.281 111 L C 0.038 177.244 176.870 0.561 0.000 1.024 111 L CA -0.344 54.720 54.840 0.373 0.000 0.810 111 L CB 1.699 43.931 42.059 0.289 0.000 1.240 111 L HN 0.630 nan 8.230 nan 0.000 0.427 112 S N 1.979 117.988 115.700 0.515 0.000 2.671 112 S HA 0.472 4.933 4.470 -0.016 0.000 0.299 112 S C -2.090 172.484 174.600 -0.044 0.000 1.116 112 S CA -1.016 57.352 58.200 0.279 0.000 0.912 112 S CB 2.308 65.597 63.200 0.149 0.000 1.130 112 S HN 0.355 nan 8.310 nan 0.000 0.501 113 P HA 0.007 nan 4.420 nan 0.000 0.218 113 P C 0.052 177.275 177.300 -0.128 0.000 1.149 113 P CA 1.232 63.901 63.100 -0.720 0.000 0.817 113 P CB 0.069 31.439 31.700 -0.550 0.000 0.785 114 Y N -1.251 119.001 120.300 -0.079 0.000 2.584 114 Y HA 0.317 4.856 4.550 -0.018 0.000 0.254 114 Y C 0.713 176.683 175.900 0.115 0.000 1.177 114 Y CA -0.279 57.811 58.100 -0.018 0.000 1.216 114 Y CB 0.158 38.510 38.460 -0.180 0.000 1.172 114 Y HN -0.096 nan 8.280 nan 0.000 0.529 115 S N -0.545 115.358 115.700 0.338 0.000 2.547 115 S HA 0.712 5.172 4.470 -0.016 0.000 0.270 115 S C -1.417 173.351 174.600 0.279 0.000 1.150 115 S CA -0.733 57.616 58.200 0.248 0.000 0.850 115 S CB 1.560 64.825 63.200 0.109 0.000 1.118 115 S HN 0.201 nan 8.310 nan 0.000 0.461 116 Y N -1.153 119.191 120.300 0.073 0.000 2.597 116 Y HA 0.880 5.426 4.550 -0.007 0.000 0.340 116 Y C -0.953 174.962 175.900 0.025 0.000 1.097 116 Y CA -0.994 57.134 58.100 0.047 0.000 1.037 116 Y CB 1.135 39.598 38.460 0.005 0.000 1.305 116 Y HN 0.713 nan 8.280 nan 0.000 0.463 117 S N 0.884 116.707 115.700 0.205 0.000 2.566 117 S HA 0.772 5.233 4.470 -0.016 0.000 0.298 117 S C -1.054 173.654 174.600 0.181 0.000 1.083 117 S CA -0.791 57.483 58.200 0.122 0.000 0.978 117 S CB 1.966 65.203 63.200 0.062 0.000 1.073 117 S HN 0.853 nan 8.310 nan 0.000 0.491 118 T N 0.790 115.426 114.554 0.137 0.000 2.916 118 T HA 0.724 5.064 4.350 -0.016 0.000 0.305 118 T C -1.093 173.639 174.700 0.052 0.000 1.119 118 T CA -0.265 61.896 62.100 0.102 0.000 1.008 118 T CB 1.896 70.847 68.868 0.138 0.000 1.129 118 T HN 0.589 nan 8.240 nan 0.000 0.480 119 T N 1.367 115.933 114.554 0.019 0.000 2.864 119 T HA 0.790 5.131 4.350 -0.016 0.000 0.299 119 T C -1.596 173.083 174.700 -0.034 0.000 1.166 119 T CA -0.275 61.825 62.100 -0.002 0.000 1.007 119 T CB 1.390 70.256 68.868 -0.002 0.000 1.219 119 T HN 0.955 nan 8.240 nan 0.000 0.506 120 A N 1.878 124.671 122.820 -0.045 0.000 2.331 120 A HA 0.758 5.069 4.320 -0.016 0.000 0.320 120 A C -1.095 176.448 177.584 -0.068 0.000 1.138 120 A CA -0.526 51.463 52.037 -0.079 0.000 0.790 120 A CB 1.247 20.189 19.000 -0.098 0.000 1.206 120 A HN 0.702 nan 8.150 nan 0.000 0.470 121 V N 3.149 123.016 119.914 -0.079 0.000 2.350 121 V HA 0.422 4.532 4.120 -0.016 0.000 0.285 121 V C -0.540 175.481 176.094 -0.121 0.000 1.014 121 V CA -0.493 61.760 62.300 -0.079 0.000 0.831 121 V CB 1.180 32.968 31.823 -0.059 0.000 1.000 121 V HN 0.610 nan 8.190 nan 0.000 0.433 122 V N 4.787 124.607 119.914 -0.157 0.000 2.350 122 V HA 0.711 4.821 4.120 -0.016 0.000 0.285 122 V C 0.294 176.270 176.094 -0.196 0.000 1.014 122 V CA -0.194 61.941 62.300 -0.275 0.000 0.831 122 V CB 1.668 33.269 31.823 -0.370 0.000 1.000 122 V HN 1.019 nan 8.190 nan 0.000 0.433 123 T N 1.235 115.684 114.554 -0.175 0.000 2.887 123 T HA 0.634 4.975 4.350 -0.016 0.000 0.292 123 T C -0.583 174.065 174.700 -0.086 0.000 1.087 123 T CA -0.874 61.164 62.100 -0.104 0.000 1.009 123 T CB 2.513 71.341 68.868 -0.067 0.000 1.203 123 T HN 0.352 nan 8.240 nan 0.000 0.518 124 N N 0.000 118.668 118.700 -0.053 0.000 1.763 124 N HA 0.000 4.731 4.740 -0.016 0.000 0.220 124 N CA 0.000 53.032 53.050 -0.030 0.000 0.885 124 N CB 0.000 38.473 38.487 -0.024 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667