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 3djt_1_B DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA MHVFRKAADD TWEPFASGKT SESGELHGLT DATA SEQUENCE TEEEFVEGIY KVEIDTKSYW KALGISPFHE HAEVVFTAND SGPRRYTIAA DATA SEQUENCE LLSPYSYSTT AVVTN 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 0.000 174.977 174.990 -0.021 0.000 1.270 10 C CA 0.000 59.015 59.018 -0.005 0.000 1.963 10 C CB 0.000 27.764 27.740 0.039 0.000 2.134 11 P HA 0.233 nan 4.420 nan 0.000 0.251 11 P C -0.275 176.945 177.300 -0.133 0.000 1.223 11 P CA 0.332 63.399 63.100 -0.054 0.000 0.796 11 P CB 0.360 32.046 31.700 -0.023 0.000 1.068 12 L N -0.215 120.879 121.223 -0.216 0.000 2.596 12 L HA 0.556 4.896 4.340 0.000 0.000 0.265 12 L C -1.356 175.417 176.870 -0.160 0.000 0.962 12 L CA -0.413 54.279 54.840 -0.247 0.000 0.891 12 L CB 1.976 43.681 42.059 -0.590 0.000 1.248 12 L HN -0.229 nan 8.230 nan 0.000 0.410 13 M N 5.053 124.580 119.600 -0.122 0.000 2.518 13 M HA 0.716 5.196 4.480 0.000 0.000 0.300 13 M C -1.930 174.263 176.300 -0.178 0.000 1.175 13 M CA -0.647 54.545 55.300 -0.180 0.000 0.890 13 M CB 2.420 34.920 32.600 -0.165 0.000 1.710 13 M HN 0.350 nan 8.290 nan 0.000 0.453 14 V N 3.973 123.751 119.914 -0.228 0.000 2.577 14 V HA 0.509 4.629 4.120 0.000 0.000 0.303 14 V C -0.630 175.346 176.094 -0.197 0.000 1.042 14 V CA -0.889 61.306 62.300 -0.175 0.000 0.872 14 V CB 2.012 33.756 31.823 -0.133 0.000 0.998 14 V HN 0.797 nan 8.190 nan 0.000 0.423 15 K N 3.635 123.946 120.400 -0.149 0.000 2.323 15 K HA 0.786 5.107 4.320 0.000 0.000 0.259 15 K C -1.489 175.044 176.600 -0.112 0.000 0.947 15 K CA -0.424 55.785 56.287 -0.129 0.000 0.819 15 K CB 2.024 34.465 32.500 -0.099 0.000 1.109 15 K HN 0.524 nan 8.250 nan 0.000 0.429 16 V N 5.432 125.268 119.914 -0.130 0.000 2.628 16 V HA 0.536 4.656 4.120 0.000 0.000 0.306 16 V C -0.333 175.673 176.094 -0.147 0.000 1.045 16 V CA -0.952 61.255 62.300 -0.153 0.000 0.905 16 V CB 1.649 33.333 31.823 -0.232 0.000 0.997 16 V HN 0.696 nan 8.190 nan 0.000 0.436 17 L N 2.359 123.509 121.223 -0.123 0.000 2.370 17 L HA 0.586 4.926 4.340 0.000 0.000 0.266 17 L C -0.766 176.060 176.870 -0.074 0.000 1.002 17 L CA -0.598 54.192 54.840 -0.083 0.000 0.818 17 L CB 2.334 44.380 42.059 -0.021 0.000 1.325 17 L HN 0.563 nan 8.230 nan 0.000 0.418 18 D N 1.359 121.745 120.400 -0.025 0.000 2.396 18 D HA 0.306 4.947 4.640 0.000 0.000 0.225 18 D C 0.488 176.891 176.300 0.172 0.000 1.121 18 D CA -0.140 53.920 54.000 0.100 0.000 0.853 18 D CB 2.134 43.019 40.800 0.142 0.000 1.043 18 D HN 0.633 nan 8.370 nan 0.000 0.500 19 A N 3.407 126.367 122.820 0.233 0.000 2.167 19 A HA -0.002 4.318 4.320 0.000 0.000 0.214 19 A C 1.945 179.643 177.584 0.190 0.000 1.151 19 A CA 0.437 52.584 52.037 0.183 0.000 0.735 19 A CB 0.186 19.288 19.000 0.170 0.000 0.802 19 A HN 0.492 nan 8.150 nan 0.000 0.467 20 V N -0.591 119.490 119.914 0.277 0.000 2.500 20 V HA -0.066 4.054 4.120 0.000 0.000 0.243 20 V C 2.345 178.546 176.094 0.177 0.000 1.039 20 V CA 1.743 64.183 62.300 0.233 0.000 1.053 20 V CB -0.477 31.537 31.823 0.318 0.000 0.695 20 V HN 0.526 nan 8.190 nan 0.000 0.463 21 R N -0.367 120.245 120.500 0.187 0.000 2.335 21 R HA 0.300 4.640 4.340 0.000 0.000 0.210 21 R C 1.289 177.648 176.300 0.099 0.000 0.892 21 R CA 0.607 56.787 56.100 0.133 0.000 1.048 21 R CB 0.610 30.994 30.300 0.140 0.000 1.067 21 R HN 0.509 nan 8.270 nan 0.000 0.524 22 G N 2.334 111.195 108.800 0.102 0.000 2.333 22 G HA2 -0.280 3.680 3.960 0.000 0.000 0.296 22 G HA3 -0.280 3.680 3.960 0.000 0.000 0.296 22 G C -0.192 174.742 174.900 0.058 0.000 1.059 22 G CA 0.623 45.766 45.100 0.072 0.000 1.050 22 G HN 0.415 nan 8.290 nan 0.000 0.508 23 S N -1.059 114.678 115.700 0.061 0.000 2.618 23 S HA 0.894 5.364 4.470 0.000 0.000 0.277 23 S C -2.841 171.775 174.600 0.026 0.000 1.138 23 S CA -1.443 56.783 58.200 0.044 0.000 0.844 23 S CB 3.253 66.484 63.200 0.052 0.000 1.127 23 S HN 0.255 nan 8.310 nan 0.000 0.474 24 P HA 0.302 nan 4.420 nan 0.000 0.271 24 P C -0.701 176.575 177.300 -0.040 0.000 1.218 24 P CA -0.082 63.004 63.100 -0.024 0.000 0.780 24 P CB 0.270 31.957 31.700 -0.020 0.000 0.901 25 A N 4.497 127.233 122.820 -0.141 0.000 2.395 25 A HA 0.337 4.657 4.320 0.000 0.000 0.286 25 A C 0.422 177.923 177.584 -0.137 0.000 1.193 25 A CA -0.384 51.489 52.037 -0.273 0.000 0.852 25 A CB -0.898 17.643 19.000 -0.765 0.000 1.118 25 A HN 0.473 nan 8.150 nan 0.000 0.524 26 I N 2.592 123.185 120.570 0.039 0.000 2.385 26 I HA 0.226 4.396 4.170 0.000 0.000 0.294 26 I C 0.138 176.297 176.117 0.070 0.000 0.988 26 I CA -0.398 60.923 61.300 0.035 0.000 1.265 26 I CB 0.937 38.961 38.000 0.041 0.000 1.388 26 I HN 0.762 nan 8.210 nan 0.000 0.480 27 N N 2.881 121.590 118.700 0.015 0.000 2.862 27 N HA -0.123 4.617 4.740 0.000 0.000 0.248 27 N C -0.874 174.649 175.510 0.022 0.000 1.116 27 N CA 0.305 53.364 53.050 0.014 0.000 0.727 27 N CB -1.078 37.421 38.487 0.020 0.000 1.083 27 N HN 0.243 nan 8.380 nan 0.000 0.555 28 V N 0.722 120.621 119.914 -0.024 0.000 2.408 28 V HA 0.577 4.697 4.120 0.000 0.000 0.267 28 V C 1.062 177.116 176.094 -0.066 0.000 1.047 28 V CA -0.598 61.667 62.300 -0.058 0.000 0.937 28 V CB 1.207 32.911 31.823 -0.199 0.000 0.999 28 V HN 0.371 nan 8.190 nan 0.000 0.472 29 A N 7.955 130.755 122.820 -0.034 0.000 2.401 29 A HA 0.803 5.123 4.320 0.000 0.000 0.259 29 A C -0.074 177.482 177.584 -0.047 0.000 1.103 29 A CA -0.243 51.768 52.037 -0.043 0.000 0.789 29 A CB 0.285 19.294 19.000 0.015 0.000 1.035 29 A HN 1.046 nan 8.150 nan 0.000 0.491 30 M N 2.131 121.659 119.600 -0.121 0.000 2.569 30 M HA 0.590 5.070 4.480 0.000 0.000 0.279 30 M C -1.767 174.373 176.300 -0.267 0.000 1.253 30 M CA -0.571 54.669 55.300 -0.100 0.000 0.867 30 M CB 2.078 34.619 32.600 -0.099 0.000 1.727 30 M HN 0.655 nan 8.290 nan 0.000 0.467 31 H N 0.802 119.763 119.070 -0.182 0.000 2.667 31 H HA 0.677 5.233 4.556 0.000 0.000 0.353 31 H C -1.310 173.685 175.328 -0.555 0.000 1.072 31 H CA -0.604 55.222 56.048 -0.370 0.000 1.214 31 H CB 2.800 32.328 29.762 -0.389 0.000 1.600 31 H HN 0.600 nan 8.280 nan 0.000 0.527 32 V N 3.585 123.224 119.914 -0.457 0.000 2.850 32 V HA 0.472 4.592 4.120 0.000 0.000 0.315 32 V C -0.644 175.166 176.094 -0.472 0.000 1.064 32 V CA -0.535 61.598 62.300 -0.279 0.000 0.979 32 V CB 1.502 33.376 31.823 0.085 0.000 1.039 32 V HN 0.486 nan 8.190 nan 0.000 0.452 33 F N 1.171 121.245 119.950 0.207 0.000 2.619 33 F HA 0.605 5.132 4.527 0.000 0.000 0.308 33 F C -0.164 175.771 175.800 0.225 0.000 1.097 33 F CA -0.707 57.438 58.000 0.243 0.000 0.953 33 F CB 1.849 40.953 39.000 0.175 0.000 1.287 33 F HN 0.271 nan 8.300 nan 0.000 0.446 34 R N 2.259 122.985 120.500 0.377 0.000 2.445 34 R HA 0.373 4.713 4.340 0.000 0.000 0.308 34 R C -0.780 175.511 176.300 -0.016 0.000 0.961 34 R CA -0.798 55.271 56.100 -0.051 0.000 0.862 34 R CB 1.660 31.717 30.300 -0.406 0.000 1.144 34 R HN 0.717 nan 8.270 nan 0.000 0.447 35 K N 2.689 122.898 120.400 -0.319 0.000 2.363 35 K HA 0.129 4.450 4.320 0.000 0.000 0.289 35 K C -0.387 175.945 176.600 -0.446 0.000 1.063 35 K CA -0.004 55.831 56.287 -0.753 0.000 0.967 35 K CB 0.798 32.749 32.500 -0.916 0.000 0.987 35 K HN 0.628 nan 8.250 nan 0.000 0.473 36 A N 3.249 125.850 122.820 -0.366 0.000 2.332 36 A HA 0.323 4.643 4.320 0.000 0.000 0.258 36 A C 1.340 178.782 177.584 -0.237 0.000 1.087 36 A CA 0.435 52.332 52.037 -0.232 0.000 0.802 36 A CB 0.610 19.516 19.000 -0.157 0.000 1.042 36 A HN 0.907 nan 8.150 nan 0.000 0.489 37 A N 0.913 123.632 122.820 -0.168 0.000 1.971 37 A HA -0.248 4.072 4.320 0.000 0.000 0.222 37 A C 1.178 178.677 177.584 -0.142 0.000 1.182 37 A CA 2.431 54.383 52.037 -0.142 0.000 0.649 37 A CB -1.038 17.902 19.000 -0.100 0.000 0.818 37 A HN 0.973 nan 8.150 nan 0.000 0.458 38 D N -1.680 118.635 120.400 -0.143 0.000 2.370 38 D HA 0.244 4.884 4.640 0.000 0.000 0.230 38 D C -0.361 175.825 176.300 -0.190 0.000 1.143 38 D CA 0.277 54.195 54.000 -0.137 0.000 0.834 38 D CB -0.165 40.572 40.800 -0.103 0.000 0.944 38 D HN 0.293 nan 8.370 nan 0.000 0.504 39 D N 0.175 120.416 120.400 -0.265 0.000 2.811 39 D HA -0.173 4.467 4.640 0.000 0.000 0.231 39 D C -0.178 175.827 176.300 -0.493 0.000 1.157 39 D CA 1.531 55.295 54.000 -0.394 0.000 0.716 39 D CB -1.847 38.776 40.800 -0.296 0.000 1.077 39 D HN 0.595 nan 8.370 nan 0.000 0.428 40 T N -3.576 110.723 114.554 -0.425 0.000 2.943 40 T HA 0.591 4.941 4.350 0.000 0.000 0.284 40 T C 0.066 174.486 174.700 -0.467 0.000 1.015 40 T CA -0.865 61.005 62.100 -0.383 0.000 1.042 40 T CB 1.402 70.168 68.868 -0.169 0.000 1.055 40 T HN 0.153 nan 8.240 nan 0.000 0.500 41 W N 1.574 122.790 121.300 -0.140 0.000 2.314 41 W HA 0.424 5.084 4.660 -0.000 0.000 0.310 41 W C 0.334 176.820 176.519 -0.054 0.000 1.075 41 W CA -0.760 56.490 57.345 -0.158 0.000 1.253 41 W CB 0.868 30.070 29.460 -0.430 0.000 1.238 41 W HN 0.798 nan 8.180 nan 0.000 0.440 42 E N 3.612 124.015 120.200 0.338 0.000 2.179 42 E HA 0.501 4.851 4.350 0.000 0.000 0.275 42 E C -2.527 174.427 176.600 0.590 0.000 0.945 42 E CA -2.531 54.079 56.400 0.350 0.000 0.792 42 E CB 1.340 31.161 29.700 0.201 0.000 1.125 42 E HN 0.013 nan 8.360 nan 0.000 0.397 43 P HA -0.087 nan 4.420 nan 0.000 0.265 43 P C -1.062 176.425 177.300 0.311 0.000 1.187 43 P CA 0.286 63.597 63.100 0.352 0.000 0.766 43 P CB 0.213 32.057 31.700 0.240 0.000 0.820 44 F N 1.915 121.883 119.950 0.030 0.000 2.767 44 F HA 0.576 5.103 4.527 0.000 0.000 0.329 44 F C -0.272 175.533 175.800 0.008 0.000 0.912 44 F CA 0.508 58.550 58.000 0.070 0.000 1.115 44 F CB 0.637 39.740 39.000 0.172 0.000 0.936 44 F HN 0.429 nan 8.300 nan 0.000 0.624 45 A N 0.040 122.840 122.820 -0.034 0.000 2.569 45 A HA 0.629 4.949 4.320 0.000 0.000 0.292 45 A C -1.038 176.436 177.584 -0.183 0.000 1.032 45 A CA 0.082 52.040 52.037 -0.131 0.000 0.669 45 A CB 0.391 19.352 19.000 -0.065 0.000 1.290 45 A HN 0.653 nan 8.150 nan 0.000 0.422 46 S N -0.543 115.013 115.700 -0.241 0.000 2.672 46 S HA 1.015 5.485 4.470 0.000 0.000 0.271 46 S C -0.117 174.311 174.600 -0.287 0.000 1.171 46 S CA 0.151 58.108 58.200 -0.405 0.000 0.817 46 S CB 0.984 63.734 63.200 -0.750 0.000 1.150 46 S HN 2.854 nan 8.310 nan 0.000 0.478 47 G N 0.011 108.632 108.800 -0.299 0.000 2.324 47 G HA2 0.463 4.423 3.960 0.000 0.000 0.293 47 G HA3 0.463 4.423 3.960 0.000 0.000 0.293 47 G C -2.452 172.348 174.900 -0.167 0.000 1.297 47 G CA -0.925 44.063 45.100 -0.187 0.000 0.853 47 G HN 0.693 nan 8.290 nan 0.000 0.535 48 K N 0.293 120.626 120.400 -0.112 0.000 2.371 48 K HA 0.622 4.942 4.320 0.000 0.000 0.251 48 K C 0.023 176.578 176.600 -0.075 0.000 0.934 48 K CA -0.634 55.600 56.287 -0.087 0.000 0.798 48 K CB 2.139 34.603 32.500 -0.060 0.000 1.204 48 K HN 0.862 nan 8.250 nan 0.000 0.427 49 T N -0.638 113.868 114.554 -0.080 0.000 2.916 49 T HA 0.085 4.435 4.350 0.000 0.000 0.303 49 T C 0.864 175.538 174.700 -0.043 0.000 1.025 49 T CA -0.595 61.459 62.100 -0.077 0.000 1.142 49 T CB 0.734 69.539 68.868 -0.106 0.000 0.947 49 T HN 0.577 nan 8.240 nan 0.000 0.544 50 S N 2.308 117.994 115.700 -0.024 0.000 2.602 50 S HA 0.116 4.586 4.470 0.000 0.000 0.257 50 S C 1.424 176.021 174.600 -0.005 0.000 1.250 50 S CA -0.259 57.938 58.200 -0.005 0.000 0.986 50 S CB 0.078 63.289 63.200 0.018 0.000 1.040 50 S HN 0.884 nan 8.310 nan 0.000 0.562 51 E N 0.450 120.651 120.200 0.002 0.000 2.268 51 E HA -0.108 4.242 4.350 0.000 0.000 0.195 51 E C 1.608 178.211 176.600 0.004 0.000 0.995 51 E CA 1.175 57.577 56.400 0.003 0.000 0.836 51 E CB -0.498 29.204 29.700 0.003 0.000 0.763 51 E HN 0.658 nan 8.360 nan 0.000 0.491 52 S N 0.040 115.745 115.700 0.009 0.000 2.631 52 S HA 0.253 4.723 4.470 0.000 0.000 0.217 52 S C 1.584 176.179 174.600 -0.008 0.000 0.958 52 S CA 0.064 58.270 58.200 0.010 0.000 0.920 52 S CB 0.060 63.279 63.200 0.032 0.000 0.776 52 S HN 0.519 nan 8.310 nan 0.000 0.517 53 G N 0.397 109.182 108.800 -0.025 0.000 2.203 53 G HA2 -0.262 3.698 3.960 0.000 0.000 0.263 53 G HA3 -0.262 3.698 3.960 0.000 0.000 0.263 53 G C -0.242 174.608 174.900 -0.084 0.000 1.012 53 G CA 0.520 45.582 45.100 -0.062 0.000 0.749 53 G HN 0.634 nan 8.290 nan 0.000 0.512 54 E N -1.383 118.778 120.200 -0.065 0.000 2.263 54 E HA 0.763 5.113 4.350 0.000 0.000 0.264 54 E C -0.645 175.861 176.600 -0.157 0.000 0.923 54 E CA -1.086 55.229 56.400 -0.142 0.000 0.802 54 E CB 2.138 31.777 29.700 -0.102 0.000 1.228 54 E HN 0.406 nan 8.360 nan 0.000 0.417 55 L N 1.951 122.992 121.223 -0.303 0.000 2.482 55 L HA 0.389 4.730 4.340 0.000 0.000 0.269 55 L C -1.534 175.153 176.870 -0.306 0.000 0.967 55 L CA -0.132 54.591 54.840 -0.195 0.000 0.851 55 L CB 1.087 43.061 42.059 -0.142 0.000 1.242 55 L HN 0.597 nan 8.230 nan 0.000 0.404 56 H N 3.047 122.076 119.070 -0.069 0.000 2.754 56 H HA 0.620 5.176 4.556 0.000 0.000 0.352 56 H C 0.533 175.816 175.328 -0.074 0.000 1.213 56 H CA -0.661 55.345 56.048 -0.070 0.000 1.244 56 H CB 2.060 31.787 29.762 -0.058 0.000 1.843 56 H HN 0.889 nan 8.280 nan 0.000 0.587 57 G N 0.653 109.491 108.800 0.063 0.000 2.160 57 G HA2 -0.267 3.693 3.960 0.000 0.000 0.251 57 G HA3 -0.267 3.693 3.960 0.000 0.000 0.251 57 G C 0.983 175.855 174.900 -0.047 0.000 1.008 57 G CA 0.536 45.634 45.100 -0.003 0.000 0.724 57 G HN 0.525 nan 8.290 nan 0.000 0.514 58 L N -1.163 120.020 121.223 -0.066 0.000 1.971 58 L HA 0.032 4.373 4.340 0.000 0.000 0.215 58 L C 2.002 178.810 176.870 -0.103 0.000 1.072 58 L CA 2.394 57.182 54.840 -0.087 0.000 0.758 58 L CB -0.349 41.659 42.059 -0.085 0.000 0.889 58 L HN 0.522 nan 8.230 nan 0.000 0.433 59 T N -2.866 111.635 114.554 -0.089 0.000 2.626 59 T HA 0.406 4.756 4.350 0.000 0.000 0.279 59 T C -0.820 173.865 174.700 -0.024 0.000 0.983 59 T CA -0.493 61.572 62.100 -0.057 0.000 1.059 59 T CB 1.897 70.846 68.868 0.136 0.000 1.396 59 T HN 0.020 nan 8.240 nan 0.000 0.519 60 T N 0.969 115.556 114.554 0.055 0.000 2.916 60 T HA 0.340 4.690 4.350 0.000 0.000 0.292 60 T C 0.967 175.765 174.700 0.164 0.000 1.055 60 T CA -0.652 61.492 62.100 0.073 0.000 1.009 60 T CB 1.743 70.647 68.868 0.061 0.000 1.118 60 T HN 0.752 nan 8.240 nan 0.000 0.497 61 E N 0.878 121.167 120.200 0.149 0.000 2.268 61 E HA -0.116 4.234 4.350 0.000 0.000 0.195 61 E C 1.332 178.064 176.600 0.220 0.000 0.995 61 E CA 0.988 57.523 56.400 0.225 0.000 0.836 61 E CB 0.117 29.919 29.700 0.170 0.000 0.763 61 E HN 0.686 nan 8.360 nan 0.000 0.491 62 E N 0.787 121.084 120.200 0.162 0.000 2.072 62 E HA -0.145 4.205 4.350 0.000 0.000 0.191 62 E C 1.917 178.625 176.600 0.179 0.000 0.985 62 E CA 0.951 57.434 56.400 0.139 0.000 0.801 62 E CB 0.164 29.921 29.700 0.095 0.000 0.750 62 E HN 0.347 nan 8.360 nan 0.000 0.452 63 E N -0.198 120.139 120.200 0.227 0.000 2.299 63 E HA -0.084 4.266 4.350 0.000 0.000 0.193 63 E C 0.305 177.214 176.600 0.515 0.000 0.998 63 E CA 0.130 56.718 56.400 0.313 0.000 0.851 63 E CB 0.037 29.884 29.700 0.245 0.000 0.795 63 E HN 0.096 nan 8.360 nan 0.000 0.492 64 F N 3.150 123.272 119.950 0.285 0.000 2.652 64 F HA 0.059 4.586 4.527 0.000 0.000 0.352 64 F C 0.348 176.253 175.800 0.175 0.000 1.259 64 F CA -1.033 57.102 58.000 0.224 0.000 1.249 64 F CB -0.275 38.802 39.000 0.127 0.000 1.628 64 F HN -0.325 nan 8.300 nan 0.000 0.654 65 V N 0.836 120.796 119.914 0.077 0.000 3.036 65 V HA 0.385 4.505 4.120 0.000 0.000 0.308 65 V C 0.375 176.410 176.094 -0.098 0.000 1.070 65 V CA -1.094 61.207 62.300 0.002 0.000 1.056 65 V CB 0.908 32.757 31.823 0.043 0.000 1.084 65 V HN 0.442 nan 8.190 nan 0.000 0.471 66 E N 1.448 121.606 120.200 -0.070 0.000 2.452 66 E HA 0.485 4.835 4.350 0.000 0.000 0.261 66 E C 0.339 176.880 176.600 -0.098 0.000 0.987 66 E CA 0.948 57.307 56.400 -0.069 0.000 0.926 66 E CB 0.679 30.362 29.700 -0.029 0.000 0.934 66 E HN 1.212 nan 8.360 nan 0.000 0.452 67 G N 1.809 110.544 108.800 -0.107 0.000 2.313 67 G HA2 0.204 4.164 3.960 0.000 0.000 0.296 67 G HA3 0.204 4.164 3.960 0.000 0.000 0.296 67 G C -1.164 173.539 174.900 -0.327 0.000 1.356 67 G CA -1.103 43.831 45.100 -0.277 0.000 0.833 67 G HN 0.405 nan 8.290 nan 0.000 0.552 68 I N 0.738 121.068 120.570 -0.400 0.000 2.352 68 I HA 0.429 4.599 4.170 0.000 0.000 0.290 68 I C -0.704 175.164 176.117 -0.414 0.000 1.036 68 I CA -0.391 60.745 61.300 -0.273 0.000 1.336 68 I CB 0.492 38.419 38.000 -0.121 0.000 1.407 68 I HN 0.338 nan 8.210 nan 0.000 0.497 69 Y N 4.626 124.709 120.300 -0.362 0.000 2.524 69 Y HA 0.528 5.078 4.550 0.000 0.000 0.344 69 Y C -0.015 175.645 175.900 -0.401 0.000 1.012 69 Y CA -0.997 56.868 58.100 -0.393 0.000 1.068 69 Y CB 1.988 40.021 38.460 -0.712 0.000 1.249 69 Y HN 0.424 nan 8.280 nan 0.000 0.468 70 K N 1.936 122.290 120.400 -0.078 0.000 2.604 70 K HA 0.618 4.938 4.320 0.000 0.000 0.247 70 K C -2.039 174.575 176.600 0.023 0.000 0.956 70 K CA -0.460 55.694 56.287 -0.222 0.000 0.896 70 K CB 0.970 32.894 32.500 -0.960 0.000 1.131 70 K HN 0.513 nan 8.250 nan 0.000 0.440 71 V N 2.835 122.803 119.914 0.089 0.000 2.509 71 V HA 0.346 4.467 4.120 0.000 0.000 0.284 71 V C -0.193 175.928 176.094 0.046 0.000 1.047 71 V CA -0.581 61.766 62.300 0.079 0.000 0.952 71 V CB 1.278 33.172 31.823 0.119 0.000 0.988 71 V HN 0.803 nan 8.190 nan 0.000 0.469 72 E N 3.818 124.037 120.200 0.032 0.000 2.220 72 E HA 0.569 4.919 4.350 0.000 0.000 0.256 72 E C -1.381 175.215 176.600 -0.006 0.000 0.881 72 E CA -0.512 55.894 56.400 0.011 0.000 0.766 72 E CB 1.303 31.056 29.700 0.088 0.000 1.187 72 E HN 0.685 nan 8.360 nan 0.000 0.419 73 I N 3.603 124.160 120.570 -0.022 0.000 2.328 73 I HA 0.171 4.341 4.170 0.000 0.000 0.287 73 I C -0.066 176.055 176.117 0.007 0.000 1.012 73 I CA -0.705 60.569 61.300 -0.043 0.000 1.195 73 I CB 1.279 39.208 38.000 -0.118 0.000 1.350 73 I HN 0.478 nan 8.210 nan 0.000 0.464 74 D N 4.894 125.311 120.400 0.029 0.000 2.541 74 D HA -0.027 4.613 4.640 0.000 0.000 0.231 74 D C 1.543 177.872 176.300 0.048 0.000 1.163 74 D CA 0.135 54.178 54.000 0.071 0.000 1.077 74 D CB 0.482 41.331 40.800 0.082 0.000 1.110 74 D HN 0.685 nan 8.370 nan 0.000 0.499 75 T N -0.187 114.395 114.554 0.047 0.000 2.904 75 T HA -0.157 4.193 4.350 0.000 0.000 0.267 75 T C 1.835 176.652 174.700 0.194 0.000 1.059 75 T CA 0.840 62.962 62.100 0.037 0.000 1.137 75 T CB 0.055 68.939 68.868 0.026 0.000 0.879 75 T HN 0.213 nan 8.240 nan 0.000 0.467 76 K N 1.375 121.901 120.400 0.209 0.000 2.026 76 K HA 0.022 4.342 4.320 0.000 0.000 0.208 76 K C 2.554 179.264 176.600 0.183 0.000 1.048 76 K CA 1.496 57.920 56.287 0.230 0.000 0.929 76 K CB -0.635 31.944 32.500 0.131 0.000 0.713 76 K HN 0.249 nan 8.250 nan 0.000 0.439 77 S N -0.388 115.383 115.700 0.119 0.000 2.442 77 S HA -0.141 4.330 4.470 0.000 0.000 0.236 77 S C 1.439 176.065 174.600 0.043 0.000 1.007 77 S CA 1.059 59.305 58.200 0.076 0.000 0.965 77 S CB -0.446 62.791 63.200 0.061 0.000 0.773 77 S HN 0.460 nan 8.310 nan 0.000 0.504 78 Y N 0.536 120.765 120.300 -0.119 0.000 2.130 78 Y HA -0.132 4.418 4.550 0.000 0.000 0.287 78 Y C 1.762 177.518 175.900 -0.240 0.000 1.124 78 Y CA 1.400 59.339 58.100 -0.269 0.000 1.118 78 Y CB -0.602 37.565 38.460 -0.489 0.000 0.994 78 Y HN 0.285 nan 8.280 nan 0.000 0.497 79 W N 0.876 122.195 121.300 0.032 0.000 2.381 79 W HA -0.095 4.565 4.660 0.000 0.000 0.301 79 W C 2.426 178.897 176.519 -0.079 0.000 1.205 79 W CA 1.246 58.559 57.345 -0.052 0.000 1.285 79 W CB -0.333 29.172 29.460 0.075 0.000 1.133 79 W HN -0.078 nan 8.180 nan 0.000 0.521 80 K N 0.490 120.992 120.400 0.169 0.000 2.015 80 K HA -0.250 4.070 4.320 0.000 0.000 0.216 80 K C 2.278 178.892 176.600 0.023 0.000 1.052 80 K CA 2.198 58.538 56.287 0.087 0.000 0.937 80 K CB -0.780 31.760 32.500 0.067 0.000 0.719 80 K HN 0.128 nan 8.250 nan 0.000 0.446 81 A N 0.652 123.450 122.820 -0.036 0.000 1.972 81 A HA -0.125 4.196 4.320 0.000 0.000 0.219 81 A C 1.990 179.524 177.584 -0.082 0.000 1.169 81 A CA 1.309 53.306 52.037 -0.065 0.000 0.635 81 A CB -0.522 18.420 19.000 -0.097 0.000 0.810 81 A HN 0.237 nan 8.150 nan 0.000 0.446 82 L N -1.195 119.951 121.223 -0.127 0.000 2.552 82 L HA 0.114 4.454 4.340 0.000 0.000 0.227 82 L C 1.673 178.553 176.870 0.017 0.000 1.146 82 L CA 0.649 55.438 54.840 -0.085 0.000 0.858 82 L CB -0.151 41.818 42.059 -0.149 0.000 0.969 82 L HN 0.605 nan 8.230 nan 0.000 0.451 83 G N 0.437 109.259 108.800 0.037 0.000 2.132 83 G HA2 -0.275 3.685 3.960 0.000 0.000 0.234 83 G HA3 -0.275 3.685 3.960 0.000 0.000 0.234 83 G C 0.045 174.989 174.900 0.075 0.000 0.989 83 G CA -0.124 45.006 45.100 0.049 0.000 0.676 83 G HN 0.267 nan 8.290 nan 0.000 0.522 84 I N 0.770 121.413 120.570 0.122 0.000 2.493 84 I HA 0.506 4.676 4.170 0.000 0.000 0.298 84 I C 0.520 176.700 176.117 0.105 0.000 0.998 84 I CA -0.742 60.631 61.300 0.122 0.000 1.137 84 I CB 2.078 40.188 38.000 0.183 0.000 1.310 84 I HN 0.059 nan 8.210 nan 0.000 0.445 85 S N 7.157 122.882 115.700 0.042 0.000 2.416 85 S HA 0.399 4.869 4.470 0.000 0.000 0.287 85 S C -2.158 172.371 174.600 -0.119 0.000 1.139 85 S CA -1.256 56.952 58.200 0.014 0.000 1.058 85 S CB 0.243 63.472 63.200 0.048 0.000 0.967 85 S HN 0.325 nan 8.310 nan 0.000 0.495 86 P HA 0.320 nan 4.420 nan 0.000 0.284 86 P C 0.216 177.284 177.300 -0.386 0.000 1.292 86 P CA -0.619 62.308 63.100 -0.287 0.000 0.800 86 P CB 0.644 32.375 31.700 0.052 0.000 1.188 87 F N -0.408 119.169 119.950 -0.622 0.000 2.419 87 F HA 0.214 4.741 4.527 0.000 0.000 0.283 87 F C 0.800 176.355 175.800 -0.410 0.000 1.044 87 F CA 0.583 58.197 58.000 -0.643 0.000 1.376 87 F CB -0.652 37.865 39.000 -0.804 0.000 1.131 87 F HN 0.223 nan 8.300 nan 0.000 0.585 88 H N 0.831 119.786 119.070 -0.192 0.000 2.562 88 H HA 0.195 4.751 4.556 0.000 0.000 0.352 88 H C 1.116 176.325 175.328 -0.197 0.000 1.125 88 H CA 0.027 55.958 56.048 -0.196 0.000 1.379 88 H CB 0.762 30.572 29.762 0.081 0.000 1.464 88 H HN 0.053 nan 8.280 nan 0.000 0.563 89 E N 1.366 121.455 120.200 -0.186 0.000 2.122 89 E HA -0.034 4.317 4.350 0.000 0.000 0.190 89 E C 0.351 176.890 176.600 -0.101 0.000 0.977 89 E CA 0.967 57.252 56.400 -0.192 0.000 0.820 89 E CB 0.273 29.792 29.700 -0.302 0.000 0.770 89 E HN 0.770 nan 8.360 nan 0.000 0.462 90 H N -3.155 115.942 119.070 0.045 0.000 2.887 90 H HA 0.631 5.187 4.556 0.000 0.000 0.290 90 H C -1.338 173.926 175.328 -0.107 0.000 1.429 90 H CA -0.852 55.187 56.048 -0.015 0.000 1.137 90 H CB 0.797 30.549 29.762 -0.016 0.000 1.824 90 H HN -0.072 nan 8.280 nan 0.000 0.520 91 A N 0.934 123.717 122.820 -0.062 0.000 2.318 91 A HA 0.486 4.806 4.320 0.000 0.000 0.317 91 A C -0.609 176.964 177.584 -0.018 0.000 1.159 91 A CA -0.642 51.189 52.037 -0.344 0.000 0.799 91 A CB 1.003 19.413 19.000 -0.984 0.000 1.194 91 A HN 0.588 nan 8.150 nan 0.000 0.479 92 E N 1.228 121.487 120.200 0.099 0.000 2.171 92 E HA 0.506 4.856 4.350 0.000 0.000 0.271 92 E C -1.256 175.409 176.600 0.109 0.000 0.916 92 E CA -0.659 55.796 56.400 0.091 0.000 0.774 92 E CB 2.322 32.077 29.700 0.092 0.000 1.128 92 E HN 0.381 nan 8.360 nan 0.000 0.403 93 V N 3.907 123.886 119.914 0.108 0.000 2.357 93 V HA 0.296 4.416 4.120 0.000 0.000 0.284 93 V C -0.483 175.756 176.094 0.241 0.000 1.018 93 V CA -0.736 61.676 62.300 0.186 0.000 0.841 93 V CB 1.463 33.397 31.823 0.185 0.000 0.991 93 V HN 0.400 nan 8.190 nan 0.000 0.437 94 V N 6.722 126.778 119.914 0.238 0.000 2.444 94 V HA 0.705 4.825 4.120 0.000 0.000 0.294 94 V C -0.542 175.737 176.094 0.308 0.000 1.022 94 V CA -0.548 61.854 62.300 0.170 0.000 0.850 94 V CB 1.072 32.950 31.823 0.091 0.000 0.992 94 V HN 0.801 nan 8.190 nan 0.000 0.426 95 F N 0.948 120.960 119.950 0.103 0.000 2.662 95 F HA 0.779 5.306 4.527 0.000 0.000 0.312 95 F C -0.343 175.520 175.800 0.104 0.000 1.113 95 F CA -1.015 57.039 58.000 0.091 0.000 0.951 95 F CB 1.440 40.475 39.000 0.060 0.000 1.344 95 F HN 0.188 nan 8.300 nan 0.000 0.462 96 T N 2.180 116.851 114.554 0.195 0.000 2.743 96 T HA 0.619 4.969 4.350 0.000 0.000 0.293 96 T C 0.061 174.878 174.700 0.195 0.000 0.945 96 T CA -0.177 61.987 62.100 0.107 0.000 1.030 96 T CB 0.797 69.713 68.868 0.079 0.000 0.912 96 T HN 0.897 nan 8.240 nan 0.000 0.483 97 A N 5.585 128.447 122.820 0.071 0.000 2.438 97 A HA 0.320 4.640 4.320 0.000 0.000 0.280 97 A C 0.786 178.421 177.584 0.086 0.000 1.160 97 A CA -0.767 51.240 52.037 -0.051 0.000 0.821 97 A CB -0.139 18.514 19.000 -0.579 0.000 1.101 97 A HN 0.875 nan 8.150 nan 0.000 0.515 98 N N 2.439 121.304 118.700 0.274 0.000 2.463 98 N HA 0.246 4.986 4.740 0.000 0.000 0.270 98 N C -0.575 175.039 175.510 0.173 0.000 1.205 98 N CA -0.461 52.706 53.050 0.195 0.000 0.974 98 N CB 1.404 40.003 38.487 0.186 0.000 1.197 98 N HN 0.555 nan 8.380 nan 0.000 0.504 99 D N -0.399 120.064 120.400 0.104 0.000 2.929 99 D HA 0.094 4.735 4.640 0.000 0.000 0.291 99 D C 1.732 178.071 176.300 0.066 0.000 1.086 99 D CA 0.384 54.435 54.000 0.085 0.000 0.971 99 D CB 0.090 40.925 40.800 0.059 0.000 1.275 99 D HN 0.410 nan 8.370 nan 0.000 0.469 100 S N 0.170 115.902 115.700 0.053 0.000 2.369 100 S HA -0.065 4.405 4.470 0.000 0.000 0.225 100 S C 1.355 175.977 174.600 0.038 0.000 1.043 100 S CA 1.342 59.566 58.200 0.040 0.000 1.074 100 S CB -0.832 62.389 63.200 0.035 0.000 0.962 100 S HN 0.378 nan 8.310 nan 0.000 0.433 101 G N 2.479 111.308 108.800 0.048 0.000 2.630 101 G HA2 0.265 4.226 3.960 0.000 0.000 0.236 101 G HA3 0.265 4.226 3.960 0.000 0.000 0.236 101 G C -2.613 172.292 174.900 0.009 0.000 1.248 101 G CA -0.918 44.203 45.100 0.035 0.000 0.844 101 G HN 0.200 nan 8.290 nan 0.000 0.588 102 P HA 0.012 nan 4.420 nan 0.000 0.261 102 P C -0.076 177.121 177.300 -0.172 0.000 1.173 102 P CA 0.509 63.560 63.100 -0.080 0.000 0.760 102 P CB 0.333 31.976 31.700 -0.094 0.000 0.783 103 R N 1.740 122.153 120.500 -0.145 0.000 2.881 103 R HA 0.524 4.864 4.340 0.000 0.000 0.331 103 R C -0.248 175.956 176.300 -0.160 0.000 1.207 103 R CA -0.759 55.248 56.100 -0.154 0.000 1.265 103 R CB 0.326 30.692 30.300 0.110 0.000 1.351 103 R HN 0.160 nan 8.270 nan 0.000 0.613 104 R N 1.341 121.626 120.500 -0.358 0.000 2.468 104 R HA 0.302 4.643 4.340 0.000 0.000 0.302 104 R C -1.654 174.436 176.300 -0.351 0.000 1.041 104 R CA -0.485 55.487 56.100 -0.213 0.000 0.899 104 R CB 0.819 31.051 30.300 -0.114 0.000 1.167 104 R HN 0.225 nan 8.270 nan 0.000 0.483 105 Y N 1.327 121.608 120.300 -0.032 0.000 2.326 105 Y HA 0.395 4.945 4.550 0.000 0.000 0.337 105 Y C 0.383 176.209 175.900 -0.124 0.000 1.023 105 Y CA -0.457 57.591 58.100 -0.088 0.000 1.143 105 Y CB 2.119 40.518 38.460 -0.103 0.000 1.183 105 Y HN 0.322 nan 8.280 nan 0.000 0.485 106 T N 5.548 120.099 114.554 -0.007 0.000 2.815 106 T HA 0.541 4.892 4.350 0.000 0.000 0.289 106 T C -0.374 174.285 174.700 -0.068 0.000 1.000 106 T CA -0.502 61.569 62.100 -0.048 0.000 0.958 106 T CB 0.307 69.144 68.868 -0.052 0.000 0.944 106 T HN 0.394 nan 8.240 nan 0.000 0.442 107 I N 2.887 123.402 120.570 -0.091 0.000 2.377 107 I HA 0.673 4.843 4.170 0.000 0.000 0.293 107 I C 0.133 176.204 176.117 -0.077 0.000 0.987 107 I CA -0.770 60.471 61.300 -0.098 0.000 1.185 107 I CB 1.432 39.359 38.000 -0.123 0.000 1.341 107 I HN 0.646 nan 8.210 nan 0.000 0.455 108 A N 5.299 128.087 122.820 -0.054 0.000 2.343 108 A HA 0.910 5.230 4.320 0.000 0.000 0.316 108 A C -0.775 176.799 177.584 -0.017 0.000 1.104 108 A CA -0.551 51.460 52.037 -0.043 0.000 0.768 108 A CB 1.437 20.418 19.000 -0.032 0.000 1.213 108 A HN 0.754 nan 8.150 nan 0.000 0.456 109 A N 1.967 124.772 122.820 -0.025 0.000 2.319 109 A HA 0.644 4.964 4.320 0.000 0.000 0.310 109 A C -1.042 176.548 177.584 0.010 0.000 1.152 109 A CA -0.423 51.619 52.037 0.008 0.000 0.783 109 A CB 0.790 19.764 19.000 -0.042 0.000 1.184 109 A HN 1.414 nan 8.150 nan 0.000 0.474 110 L N 3.731 124.996 121.223 0.071 0.000 2.264 110 L HA 0.631 4.971 4.340 0.000 0.000 0.289 110 L C -1.027 175.941 176.870 0.162 0.000 1.044 110 L CA -0.118 54.773 54.840 0.085 0.000 0.807 110 L CB 0.696 42.803 42.059 0.081 0.000 1.192 110 L HN 0.603 nan 8.230 nan 0.000 0.425 111 L N 4.818 126.145 121.223 0.173 0.000 2.313 111 L HA 0.635 4.975 4.340 0.000 0.000 0.283 111 L C -0.094 177.102 176.870 0.543 0.000 1.013 111 L CA -0.318 54.725 54.840 0.338 0.000 0.816 111 L CB 1.596 43.775 42.059 0.200 0.000 1.236 111 L HN 0.611 nan 8.230 nan 0.000 0.419 112 S N 2.374 118.361 115.700 0.479 0.000 2.634 112 S HA 0.471 4.941 4.470 0.000 0.000 0.296 112 S C -1.986 172.578 174.600 -0.061 0.000 1.104 112 S CA -1.048 57.295 58.200 0.238 0.000 0.920 112 S CB 2.442 65.727 63.200 0.141 0.000 1.111 112 S HN 0.341 nan 8.310 nan 0.000 0.493 113 P HA -0.124 nan 4.420 nan 0.000 0.215 113 P C 0.198 177.318 177.300 -0.299 0.000 1.163 113 P CA 1.653 64.275 63.100 -0.797 0.000 0.894 113 P CB 0.019 31.424 31.700 -0.491 0.000 0.791 114 Y N -2.093 118.177 120.300 -0.049 0.000 2.524 114 Y HA 0.456 5.006 4.550 0.000 0.000 0.266 114 Y C 0.778 176.772 175.900 0.157 0.000 1.180 114 Y CA -0.006 58.119 58.100 0.041 0.000 1.244 114 Y CB 0.372 38.757 38.460 -0.125 0.000 1.125 114 Y HN -0.145 nan 8.280 nan 0.000 0.524 115 S N 0.005 115.915 115.700 0.350 0.000 2.537 115 S HA 0.628 5.099 4.470 0.000 0.000 0.271 115 S C -1.763 173.005 174.600 0.279 0.000 1.148 115 S CA -0.588 57.769 58.200 0.262 0.000 0.868 115 S CB 0.775 64.051 63.200 0.125 0.000 1.115 115 S HN 0.211 nan 8.310 nan 0.000 0.461 116 Y N 0.035 120.361 120.300 0.044 0.000 2.609 116 Y HA 0.840 5.390 4.550 0.000 0.000 0.336 116 Y C -0.674 175.228 175.900 0.004 0.000 1.129 116 Y CA -0.884 57.225 58.100 0.016 0.000 1.040 116 Y CB 1.077 39.518 38.460 -0.032 0.000 1.310 116 Y HN 0.545 nan 8.280 nan 0.000 0.460 117 S N 0.893 116.682 115.700 0.149 0.000 2.566 117 S HA 0.790 5.260 4.470 0.000 0.000 0.298 117 S C -1.344 173.345 174.600 0.150 0.000 1.083 117 S CA -0.269 57.970 58.200 0.064 0.000 0.978 117 S CB 1.876 65.096 63.200 0.034 0.000 1.073 117 S HN 1.022 nan 8.310 nan 0.000 0.491 118 T N 2.295 116.909 114.554 0.101 0.000 2.971 118 T HA 0.678 5.028 4.350 0.000 0.000 0.304 118 T C -1.397 173.328 174.700 0.043 0.000 1.038 118 T CA -0.229 61.928 62.100 0.094 0.000 1.007 118 T CB 1.406 70.359 68.868 0.141 0.000 1.055 118 T HN 0.654 nan 8.240 nan 0.000 0.451 119 T N 2.791 117.355 114.554 0.016 0.000 2.903 119 T HA 0.803 5.153 4.350 0.000 0.000 0.299 119 T C -0.984 173.699 174.700 -0.028 0.000 1.093 119 T CA -0.687 61.412 62.100 -0.001 0.000 1.002 119 T CB 1.696 70.563 68.868 -0.002 0.000 1.127 119 T HN 0.864 nan 8.240 nan 0.000 0.488 120 A N 1.672 124.472 122.820 -0.033 0.000 2.331 120 A HA 0.745 5.065 4.320 0.000 0.000 0.320 120 A C -0.696 176.866 177.584 -0.036 0.000 1.138 120 A CA -0.622 51.382 52.037 -0.055 0.000 0.790 120 A CB 0.892 19.848 19.000 -0.074 0.000 1.206 120 A HN 0.657 nan 8.150 nan 0.000 0.470 121 V N 3.802 123.689 119.914 -0.045 0.000 2.311 121 V HA 0.291 4.411 4.120 0.000 0.000 0.275 121 V C -0.282 175.761 176.094 -0.084 0.000 1.022 121 V CA -0.399 61.870 62.300 -0.051 0.000 0.830 121 V CB 1.170 32.966 31.823 -0.045 0.000 1.012 121 V HN 0.611 nan 8.190 nan 0.000 0.452 122 V N 5.165 125.019 119.914 -0.100 0.000 2.333 122 V HA 0.574 4.694 4.120 0.000 0.000 0.274 122 V C 0.544 176.549 176.094 -0.149 0.000 1.028 122 V CA -0.182 62.004 62.300 -0.191 0.000 0.851 122 V CB 1.121 32.842 31.823 -0.170 0.000 1.000 122 V HN 0.986 nan 8.190 nan 0.000 0.456 123 T N 1.561 116.018 114.554 -0.161 0.000 2.888 123 T HA 0.599 4.949 4.350 0.000 0.000 0.288 123 T C -0.414 174.226 174.700 -0.100 0.000 1.063 123 T CA -0.871 61.166 62.100 -0.104 0.000 1.010 123 T CB 2.411 71.237 68.868 -0.070 0.000 1.214 123 T HN 0.389 nan 8.240 nan 0.000 0.533 124 N N 0.000 118.662 118.700 -0.063 0.000 1.763 124 N HA 0.000 4.740 4.740 0.000 0.000 0.220 124 N CA 0.000 53.023 53.050 -0.045 0.000 0.885 124 N CB 0.000 38.467 38.487 -0.033 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667