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 2hvb_1_B DATA FIRST_RESID 10 DATA SEQUENCE MLKETIRSGD WKGEKHVPVI EYEREGDLVK VEVSVGKEIP HPNTPEHHIA DATA SEQUENCE WIELYFHPEG GQFPILVGRV EFTNHSDPLT EPRAVFFFKT SKKGKLYALS DATA SEQUENCE YCNIHGLWEN EVQLE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 10 M C 0.000 176.288 176.300 -0.020 0.000 1.140 10 M CA 0.000 55.289 55.300 -0.018 0.000 0.988 10 M CB 0.000 32.587 32.600 -0.021 0.000 1.302 11 L N 4.619 125.833 121.223 -0.015 0.000 2.083 11 L HA -0.022 4.316 4.340 -0.004 0.000 0.209 11 L C 1.981 178.835 176.870 -0.026 0.000 1.083 11 L CA 2.373 57.206 54.840 -0.012 0.000 0.752 11 L CB -0.529 41.529 42.059 -0.001 0.000 0.899 11 L HN 0.884 nan 8.230 nan 0.000 0.433 12 K N -0.452 119.930 120.400 -0.031 0.000 2.089 12 K HA -0.231 4.087 4.320 -0.004 0.000 0.210 12 K C 1.638 178.204 176.600 -0.057 0.000 1.048 12 K CA 1.894 58.154 56.287 -0.046 0.000 0.926 12 K CB -0.149 32.324 32.500 -0.045 0.000 0.714 12 K HN 0.459 nan 8.250 nan 0.000 0.448 13 E N -0.017 120.153 120.200 -0.050 0.000 2.482 13 E HA -0.080 4.268 4.350 -0.004 0.000 0.196 13 E C 1.721 178.278 176.600 -0.072 0.000 1.047 13 E CA 1.328 57.694 56.400 -0.056 0.000 0.869 13 E CB 0.089 29.763 29.700 -0.043 0.000 0.836 13 E HN 0.591 nan 8.360 nan 0.000 0.520 14 T N -1.741 112.769 114.554 -0.074 0.000 3.081 14 T HA 0.142 4.490 4.350 -0.004 0.000 0.255 14 T C 1.123 175.723 174.700 -0.165 0.000 1.113 14 T CA -0.177 61.865 62.100 -0.096 0.000 1.082 14 T CB -0.156 68.677 68.868 -0.058 0.000 0.939 14 T HN -0.049 nan 8.240 nan 0.000 0.506 15 I N 2.301 122.781 120.570 -0.151 0.000 2.533 15 I HA 0.277 4.445 4.170 -0.004 0.000 0.284 15 I C 0.578 176.533 176.117 -0.270 0.000 1.109 15 I CA -0.420 60.760 61.300 -0.200 0.000 1.412 15 I CB 0.553 38.484 38.000 -0.115 0.000 1.396 15 I HN 0.008 nan 8.210 nan 0.000 0.543 16 R N 3.512 123.717 120.500 -0.493 0.000 2.474 16 R HA 0.349 4.686 4.340 -0.004 0.000 0.295 16 R C 0.514 176.708 176.300 -0.176 0.000 0.980 16 R CA -0.268 55.522 56.100 -0.517 0.000 0.934 16 R CB 1.447 30.987 30.300 -1.267 0.000 1.101 16 R HN 0.742 nan 8.270 nan 0.000 0.469 17 S N -0.476 115.222 115.700 -0.003 0.000 2.701 17 S HA 0.273 4.741 4.470 -0.004 0.000 0.242 17 S C 0.338 175.063 174.600 0.208 0.000 1.025 17 S CA -0.485 57.801 58.200 0.145 0.000 1.016 17 S CB 1.198 64.444 63.200 0.076 0.000 0.977 17 S HN 0.633 nan 8.310 nan 0.000 0.546 18 G N 0.661 109.614 108.800 0.256 0.000 2.666 18 G HA2 0.564 4.522 3.960 -0.004 0.000 0.303 18 G HA3 0.564 4.522 3.960 -0.004 0.000 0.303 18 G C -1.526 173.621 174.900 0.412 0.000 1.412 18 G CA -0.468 44.786 45.100 0.257 0.000 0.979 18 G HN 0.044 nan 8.290 nan 0.000 0.507 19 D N 0.704 121.243 120.400 0.232 0.000 2.344 19 D HA 0.429 5.066 4.640 -0.004 0.000 0.244 19 D C -0.014 176.382 176.300 0.160 0.000 1.134 19 D CA 0.200 54.235 54.000 0.058 0.000 0.930 19 D CB 1.142 41.839 40.800 -0.173 0.000 1.175 19 D HN 0.483 nan 8.370 nan 0.000 0.437 20 W N 0.081 121.473 121.300 0.154 0.000 2.570 20 W HA 0.540 5.198 4.660 -0.003 0.000 0.337 20 W C -0.101 176.437 176.519 0.031 0.000 1.067 20 W CA -1.454 55.949 57.345 0.096 0.000 1.229 20 W CB 0.303 29.828 29.460 0.109 0.000 1.355 20 W HN -0.074 nan 8.180 nan 0.000 0.555 21 K N 2.206 122.792 120.400 0.309 0.000 2.466 21 K HA 0.349 4.667 4.320 -0.004 0.000 0.278 21 K C 0.928 177.642 176.600 0.190 0.000 1.048 21 K CA 1.351 57.738 56.287 0.167 0.000 1.088 21 K CB -0.022 32.555 32.500 0.128 0.000 0.884 21 K HN 1.177 nan 8.250 nan 0.000 0.478 22 G N 2.570 111.398 108.800 0.047 0.000 2.138 22 G HA2 -0.199 3.759 3.960 -0.004 0.000 0.193 22 G HA3 -0.199 3.759 3.960 -0.004 0.000 0.193 22 G C -0.255 174.616 174.900 -0.050 0.000 0.998 22 G CA 0.019 45.134 45.100 0.024 0.000 0.668 22 G HN 0.551 nan 8.290 nan 0.000 0.516 23 E N -0.508 119.556 120.200 -0.227 0.000 2.506 23 E HA 0.388 4.736 4.350 -0.004 0.000 0.308 23 E C -0.890 175.306 176.600 -0.672 0.000 0.931 23 E CA -0.927 55.205 56.400 -0.448 0.000 0.800 23 E CB 0.941 30.342 29.700 -0.498 0.000 1.292 23 E HN 0.018 nan 8.360 nan 0.000 0.401 24 K N 1.559 121.638 120.400 -0.536 0.000 2.276 24 K HA 0.302 4.620 4.320 -0.004 0.000 0.283 24 K C -0.116 176.022 176.600 -0.769 0.000 1.044 24 K CA 0.354 56.323 56.287 -0.530 0.000 0.944 24 K CB 0.456 32.771 32.500 -0.308 0.000 1.012 24 K HN 0.515 nan 8.250 nan 0.000 0.472 25 H N -0.562 118.027 119.070 -0.801 0.000 2.998 25 H HA 0.206 4.759 4.556 -0.004 0.000 0.223 25 H C -0.340 174.506 175.328 -0.803 0.000 0.906 25 H CA -0.226 55.127 56.048 -1.157 0.000 1.014 25 H CB 0.798 28.995 29.762 -2.609 0.000 1.389 25 H HN 0.179 nan 8.280 nan 0.000 0.467 26 V N 6.006 125.670 119.914 -0.417 0.000 2.493 26 V HA 0.031 4.149 4.120 -0.004 0.000 0.292 26 V C -1.997 174.077 176.094 -0.033 0.000 1.016 26 V CA -1.015 61.260 62.300 -0.041 0.000 1.097 26 V CB 0.348 32.202 31.823 0.051 0.000 0.947 26 V HN 0.160 nan 8.190 nan 0.000 0.479 27 P HA 0.197 nan 4.420 nan 0.000 0.276 27 P C -0.611 176.741 177.300 0.087 0.000 1.230 27 P CA -0.067 63.076 63.100 0.071 0.000 0.776 27 P CB 1.249 33.035 31.700 0.144 0.000 0.888 28 V N 5.384 125.338 119.914 0.066 0.000 2.481 28 V HA 0.312 4.430 4.120 -0.004 0.000 0.286 28 V C 0.691 176.849 176.094 0.107 0.000 1.042 28 V CA -0.491 61.852 62.300 0.072 0.000 0.928 28 V CB 1.036 32.879 31.823 0.034 0.000 0.986 28 V HN 0.385 nan 8.190 nan 0.000 0.462 29 I N 4.729 125.374 120.570 0.125 0.000 2.389 29 I HA 0.490 4.657 4.170 -0.004 0.000 0.288 29 I C -0.230 175.978 176.117 0.151 0.000 0.999 29 I CA -0.323 61.072 61.300 0.157 0.000 1.129 29 I CB 1.412 39.524 38.000 0.186 0.000 1.288 29 I HN 0.624 nan 8.210 nan 0.000 0.444 30 E N 6.646 126.929 120.200 0.139 0.000 2.234 30 E HA 0.470 4.818 4.350 -0.004 0.000 0.266 30 E C -1.580 175.105 176.600 0.142 0.000 0.877 30 E CA -0.822 55.636 56.400 0.098 0.000 0.758 30 E CB 2.549 32.266 29.700 0.028 0.000 1.170 30 E HN 0.534 nan 8.360 nan 0.000 0.415 31 Y N -0.428 119.870 120.300 -0.002 0.000 2.576 31 Y HA 0.666 5.213 4.550 -0.004 0.000 0.346 31 Y C -0.964 174.904 175.900 -0.052 0.000 1.018 31 Y CA -1.183 56.896 58.100 -0.035 0.000 1.050 31 Y CB 1.873 40.317 38.460 -0.027 0.000 1.280 31 Y HN 0.445 nan 8.280 nan 0.000 0.474 32 E N 2.737 122.946 120.200 0.015 0.000 2.281 32 E HA 0.334 4.682 4.350 -0.004 0.000 0.266 32 E C -1.728 174.899 176.600 0.044 0.000 0.893 32 E CA -0.931 55.425 56.400 -0.073 0.000 0.798 32 E CB 1.348 31.005 29.700 -0.072 0.000 1.245 32 E HN 0.815 nan 8.360 nan 0.000 0.410 33 R N 3.783 124.330 120.500 0.079 0.000 2.310 33 R HA 0.262 4.600 4.340 -0.004 0.000 0.324 33 R C -1.131 175.177 176.300 0.012 0.000 0.955 33 R CA -0.490 55.643 56.100 0.056 0.000 0.830 33 R CB 1.298 31.676 30.300 0.129 0.000 1.154 33 R HN 0.501 nan 8.270 nan 0.000 0.458 34 E N 3.795 123.989 120.200 -0.011 0.000 2.149 34 E HA 0.352 4.699 4.350 -0.004 0.000 0.255 34 E C 0.290 176.882 176.600 -0.012 0.000 0.888 34 E CA 0.326 56.723 56.400 -0.006 0.000 0.742 34 E CB 1.080 30.780 29.700 -0.000 0.000 1.164 34 E HN 0.891 nan 8.360 nan 0.000 0.422 35 G N 4.604 113.400 108.800 -0.008 0.000 2.565 35 G HA2 -0.396 3.562 3.960 -0.004 0.000 0.295 35 G HA3 -0.396 3.562 3.960 -0.004 0.000 0.295 35 G C 0.672 175.558 174.900 -0.024 0.000 1.165 35 G CA 0.383 45.478 45.100 -0.009 0.000 0.977 35 G HN 0.599 nan 8.290 nan 0.000 0.546 36 D N 1.044 121.428 120.400 -0.026 0.000 2.349 36 D HA 0.258 4.896 4.640 -0.004 0.000 0.215 36 D C 1.125 177.371 176.300 -0.089 0.000 1.016 36 D CA 0.153 54.129 54.000 -0.041 0.000 0.870 36 D CB -0.019 40.775 40.800 -0.012 0.000 0.917 36 D HN 0.427 nan 8.370 nan 0.000 0.524 37 L N 1.055 122.230 121.223 -0.080 0.000 2.290 37 L HA 0.371 4.709 4.340 -0.004 0.000 0.284 37 L C -0.335 176.417 176.870 -0.197 0.000 1.078 37 L CA -0.633 54.144 54.840 -0.105 0.000 0.815 37 L CB 1.360 43.405 42.059 -0.023 0.000 1.162 37 L HN -0.304 nan 8.230 nan 0.000 0.435 38 V N 3.254 122.922 119.914 -0.411 0.000 2.555 38 V HA 0.423 4.540 4.120 -0.004 0.000 0.302 38 V C -0.142 175.695 176.094 -0.428 0.000 1.038 38 V CA -0.816 61.157 62.300 -0.544 0.000 0.887 38 V CB 1.976 33.078 31.823 -1.202 0.000 0.991 38 V HN 0.681 nan 8.190 nan 0.000 0.434 39 K N 3.328 123.571 120.400 -0.260 0.000 2.358 39 K HA 0.754 5.072 4.320 -0.004 0.000 0.260 39 K C -1.756 174.737 176.600 -0.178 0.000 0.956 39 K CA -0.441 55.629 56.287 -0.361 0.000 0.834 39 K CB 1.945 34.268 32.500 -0.295 0.000 1.102 39 K HN 0.529 nan 8.250 nan 0.000 0.431 40 V N 3.645 123.477 119.914 -0.137 0.000 2.487 40 V HA 0.317 4.435 4.120 -0.004 0.000 0.298 40 V C -0.643 175.498 176.094 0.079 0.000 1.028 40 V CA -0.838 61.508 62.300 0.077 0.000 0.860 40 V CB 1.507 33.471 31.823 0.234 0.000 0.991 40 V HN 0.838 nan 8.190 nan 0.000 0.427 41 E N 3.664 123.915 120.200 0.085 0.000 2.158 41 E HA 0.672 5.020 4.350 -0.004 0.000 0.271 41 E C -1.063 175.620 176.600 0.139 0.000 0.911 41 E CA -0.558 55.888 56.400 0.078 0.000 0.767 41 E CB 1.960 31.677 29.700 0.028 0.000 1.120 41 E HN 0.659 nan 8.360 nan 0.000 0.405 42 V N 1.484 121.505 119.914 0.177 0.000 2.769 42 V HA 0.916 5.034 4.120 -0.004 0.000 0.312 42 V C -0.522 175.664 176.094 0.153 0.000 1.061 42 V CA -0.441 61.981 62.300 0.205 0.000 0.931 42 V CB 1.415 33.430 31.823 0.319 0.000 1.010 42 V HN 0.747 nan 8.190 nan 0.000 0.433 43 S N 1.607 117.373 115.700 0.110 0.000 2.595 43 S HA 0.771 5.238 4.470 -0.004 0.000 0.270 43 S C -1.415 173.179 174.600 -0.009 0.000 1.145 43 S CA -0.700 57.519 58.200 0.030 0.000 0.825 43 S CB 1.567 64.757 63.200 -0.015 0.000 1.107 43 S HN 1.393 nan 8.310 nan 0.000 0.461 44 V N 1.374 121.238 119.914 -0.084 0.000 2.443 44 V HA 0.737 4.854 4.120 -0.004 0.000 0.293 44 V C 0.886 176.889 176.094 -0.152 0.000 1.021 44 V CA 0.373 62.593 62.300 -0.133 0.000 0.848 44 V CB 0.521 32.231 31.823 -0.188 0.000 0.998 44 V HN 2.142 nan 8.190 nan 0.000 0.424 45 G N 4.167 112.883 108.800 -0.140 0.000 2.333 45 G HA2 -0.267 3.691 3.960 -0.004 0.000 0.296 45 G HA3 -0.267 3.691 3.960 -0.004 0.000 0.296 45 G C 0.750 175.589 174.900 -0.101 0.000 1.059 45 G CA 0.730 45.754 45.100 -0.127 0.000 1.050 45 G HN 0.756 nan 8.290 nan 0.000 0.508 46 K N -0.710 119.639 120.400 -0.085 0.000 2.097 46 K HA -0.084 4.234 4.320 -0.004 0.000 0.205 46 K C 2.260 178.822 176.600 -0.062 0.000 1.050 46 K CA 1.667 57.911 56.287 -0.070 0.000 0.938 46 K CB -0.015 32.453 32.500 -0.052 0.000 0.718 46 K HN 0.573 nan 8.250 nan 0.000 0.442 47 E N -0.340 119.824 120.200 -0.060 0.000 2.127 47 E HA 0.043 4.391 4.350 -0.004 0.000 0.191 47 E C 0.562 177.126 176.600 -0.060 0.000 0.964 47 E CA 0.559 56.928 56.400 -0.053 0.000 0.832 47 E CB 0.536 30.208 29.700 -0.046 0.000 0.790 47 E HN 0.238 nan 8.360 nan 0.000 0.465 48 I N 4.590 125.115 120.570 -0.074 0.000 2.555 48 I HA 0.185 4.353 4.170 -0.004 0.000 0.275 48 I C -2.357 173.698 176.117 -0.103 0.000 1.082 48 I CA -2.110 59.140 61.300 -0.083 0.000 1.167 48 I CB 1.325 39.272 38.000 -0.087 0.000 1.312 48 I HN -0.191 nan 8.210 nan 0.000 0.493 49 P HA -0.129 nan 4.420 nan 0.000 0.266 49 P C -0.602 176.630 177.300 -0.114 0.000 1.186 49 P CA 0.503 63.547 63.100 -0.092 0.000 0.767 49 P CB 0.800 32.454 31.700 -0.077 0.000 0.820 50 H N 3.180 122.116 119.070 -0.224 0.000 2.483 50 H HA 0.360 4.913 4.556 -0.004 0.000 0.338 50 H C -2.179 172.995 175.328 -0.257 0.000 1.152 50 H CA -2.133 53.738 56.048 -0.295 0.000 1.264 50 H CB 0.701 30.245 29.762 -0.362 0.000 1.510 50 H HN 0.191 nan 8.280 nan 0.000 0.530 51 P HA 0.018 nan 4.420 nan 0.000 0.265 51 P C -0.433 176.790 177.300 -0.129 0.000 1.193 51 P CA 0.154 63.012 63.100 -0.404 0.000 0.765 51 P CB 0.384 31.748 31.700 -0.559 0.000 0.823 52 N N 1.856 120.544 118.700 -0.019 0.000 2.716 52 N HA 0.243 4.981 4.740 -0.004 0.000 0.253 52 N C -1.189 174.389 175.510 0.114 0.000 1.170 52 N CA -0.223 52.882 53.050 0.092 0.000 0.807 52 N CB 0.526 39.074 38.487 0.101 0.000 1.183 52 N HN 0.428 nan 8.380 nan 0.000 0.524 53 T N -0.668 113.967 114.554 0.135 0.000 2.865 53 T HA 0.534 4.881 4.350 -0.004 0.000 0.294 53 T C -2.285 172.554 174.700 0.233 0.000 1.119 53 T CA -1.663 60.532 62.100 0.158 0.000 1.007 53 T CB 2.207 71.146 68.868 0.118 0.000 1.225 53 T HN -0.127 nan 8.240 nan 0.000 0.515 54 P HA -0.001 nan 4.420 nan 0.000 0.219 54 P C 0.815 178.266 177.300 0.252 0.000 1.146 54 P CA 1.007 64.249 63.100 0.236 0.000 0.808 54 P CB 0.101 31.902 31.700 0.168 0.000 0.779 55 E N -2.700 117.606 120.200 0.176 0.000 2.250 55 E HA 0.001 4.349 4.350 -0.004 0.000 0.192 55 E C 0.641 177.277 176.600 0.060 0.000 0.986 55 E CA 0.546 57.008 56.400 0.103 0.000 0.849 55 E CB -0.136 29.607 29.700 0.072 0.000 0.797 55 E HN 0.388 nan 8.360 nan 0.000 0.482 56 H N 0.153 119.198 119.070 -0.042 0.000 2.877 56 H HA 0.259 4.813 4.556 -0.004 0.000 0.347 56 H C -0.969 174.323 175.328 -0.060 0.000 1.042 56 H CA -0.824 55.133 56.048 -0.152 0.000 1.276 56 H CB 0.705 30.425 29.762 -0.070 0.000 1.681 56 H HN 0.196 nan 8.280 nan 0.000 0.521 57 H N 3.526 122.646 119.070 0.083 0.000 2.904 57 H HA 0.165 4.719 4.556 -0.004 0.000 0.290 57 H C -1.503 173.745 175.328 -0.133 0.000 1.437 57 H CA -0.991 54.997 56.048 -0.100 0.000 1.147 57 H CB 0.865 30.351 29.762 -0.459 0.000 1.824 57 H HN 0.310 nan 8.280 nan 0.000 0.505 58 I N 1.777 122.354 120.570 0.012 0.000 2.297 58 I HA 0.201 4.368 4.170 -0.004 0.000 0.291 58 I C 1.386 177.728 176.117 0.376 0.000 1.033 58 I CA 0.078 61.356 61.300 -0.038 0.000 1.253 58 I CB 0.504 38.405 38.000 -0.165 0.000 1.396 58 I HN 0.844 nan 8.210 nan 0.000 0.476 59 A N 8.289 131.308 122.820 0.332 0.000 1.935 59 A HA 0.101 4.418 4.320 -0.004 0.000 0.214 59 A C 0.531 178.389 177.584 0.457 0.000 1.178 59 A CA 0.668 53.011 52.037 0.511 0.000 0.640 59 A CB 0.302 19.654 19.000 0.587 0.000 0.825 59 A HN 0.808 nan 8.150 nan 0.000 0.447 60 W N -2.910 118.570 121.300 0.300 0.000 2.982 60 W HA 0.655 5.312 4.660 -0.005 0.000 0.344 60 W C -2.276 174.351 176.519 0.180 0.000 1.215 60 W CA -1.148 56.206 57.345 0.014 0.000 1.182 60 W CB 0.333 29.795 29.460 0.003 0.000 1.437 60 W HN -0.110 nan 8.180 nan 0.000 0.570 61 I N 1.495 122.387 120.570 0.536 0.000 2.569 61 I HA 0.259 4.427 4.170 -0.004 0.000 0.290 61 I C -0.665 175.796 176.117 0.573 0.000 1.088 61 I CA -0.755 60.877 61.300 0.553 0.000 1.047 61 I CB 2.673 40.959 38.000 0.477 0.000 1.237 61 I HN 0.303 nan 8.210 nan 0.000 0.421 62 E N 5.187 125.724 120.200 0.562 0.000 2.212 62 E HA 0.557 4.905 4.350 -0.004 0.000 0.268 62 E C -1.407 175.325 176.600 0.221 0.000 0.902 62 E CA -0.976 55.608 56.400 0.308 0.000 0.779 62 E CB 3.252 33.139 29.700 0.312 0.000 1.172 62 E HN 0.233 nan 8.360 nan 0.000 0.409 63 L N 3.296 124.449 121.223 -0.118 0.000 2.305 63 L HA 0.404 4.741 4.340 -0.004 0.000 0.284 63 L C -1.807 174.928 176.870 -0.225 0.000 1.013 63 L CA -0.413 54.355 54.840 -0.120 0.000 0.819 63 L CB 0.348 42.160 42.059 -0.411 0.000 1.227 63 L HN 0.420 nan 8.230 nan 0.000 0.417 64 Y N 4.732 125.044 120.300 0.019 0.000 2.446 64 Y HA 0.578 5.126 4.550 -0.004 0.000 0.338 64 Y C -0.739 175.197 175.900 0.059 0.000 1.055 64 Y CA -0.517 57.609 58.100 0.044 0.000 1.101 64 Y CB 1.833 40.402 38.460 0.182 0.000 1.221 64 Y HN 0.521 nan 8.280 nan 0.000 0.460 65 F N 2.698 122.633 119.950 -0.025 0.000 2.507 65 F HA 0.378 4.903 4.527 -0.003 0.000 0.328 65 F C -1.072 174.731 175.800 0.006 0.000 1.136 65 F CA -1.278 56.653 58.000 -0.115 0.000 0.930 65 F CB 0.847 39.673 39.000 -0.289 0.000 1.166 65 F HN 0.614 nan 8.300 nan 0.000 0.436 66 H N 7.408 126.097 119.070 -0.634 0.000 2.683 66 H HA 0.432 4.985 4.556 -0.004 0.000 0.270 66 H C -2.499 172.341 175.328 -0.814 0.000 1.201 66 H CA -2.718 52.995 56.048 -0.558 0.000 1.277 66 H CB 0.823 30.453 29.762 -0.220 0.000 1.400 66 H HN 0.348 nan 8.280 nan 0.000 0.504 67 P HA -0.023 nan 4.420 nan 0.000 0.272 67 P C -0.394 176.790 177.300 -0.194 0.000 1.223 67 P CA -0.083 62.668 63.100 -0.582 0.000 0.784 67 P CB 0.956 32.447 31.700 -0.348 0.000 0.923 68 E N 0.722 120.852 120.200 -0.116 0.000 2.404 68 E HA 0.257 4.604 4.350 -0.004 0.000 0.261 68 E C 0.971 177.541 176.600 -0.051 0.000 1.074 68 E CA 0.198 56.544 56.400 -0.091 0.000 0.917 68 E CB -0.168 29.504 29.700 -0.046 0.000 0.965 68 E HN 0.766 nan 8.360 nan 0.000 0.433 69 G N 1.666 110.434 108.800 -0.053 0.000 2.305 69 G HA2 -0.226 3.731 3.960 -0.004 0.000 0.287 69 G HA3 -0.226 3.731 3.960 -0.004 0.000 0.287 69 G C 0.222 175.112 174.900 -0.017 0.000 1.036 69 G CA 0.199 45.282 45.100 -0.030 0.000 0.887 69 G HN 0.748 nan 8.290 nan 0.000 0.505 70 G N -1.785 107.010 108.800 -0.008 0.000 2.591 70 G HA2 0.605 4.563 3.960 -0.004 0.000 0.306 70 G HA3 0.605 4.563 3.960 -0.004 0.000 0.306 70 G C 0.121 175.062 174.900 0.068 0.000 1.334 70 G CA 0.367 45.488 45.100 0.034 0.000 0.981 70 G HN 0.336 nan 8.290 nan 0.000 0.491 71 Q N 0.588 120.321 119.800 -0.111 0.000 2.250 71 Q HA 0.260 4.598 4.340 -0.004 0.000 0.200 71 Q C -0.399 175.102 176.000 -0.833 0.000 0.941 71 Q CA 0.729 56.242 55.803 -0.483 0.000 0.872 71 Q CB 0.138 28.421 28.738 -0.758 0.000 0.965 71 Q HN 0.478 nan 8.270 nan 0.000 0.480 72 F N 1.066 120.895 119.950 -0.200 0.000 2.546 72 F HA 0.495 5.019 4.527 -0.004 0.000 0.320 72 F C -2.176 173.269 175.800 -0.592 0.000 1.076 72 F CA -2.874 54.923 58.000 -0.339 0.000 0.928 72 F CB 1.401 40.305 39.000 -0.160 0.000 1.189 72 F HN -0.056 nan 8.300 nan 0.000 0.465 73 P HA 0.358 nan 4.420 nan 0.000 0.278 73 P C -0.807 176.533 177.300 0.067 0.000 1.238 73 P CA -0.027 62.955 63.100 -0.196 0.000 0.794 73 P CB 1.512 33.236 31.700 0.040 0.000 0.955 74 I N 2.726 123.332 120.570 0.060 0.000 2.378 74 I HA 0.190 4.358 4.170 -0.004 0.000 0.291 74 I C 0.417 176.502 176.117 -0.053 0.000 0.992 74 I CA -1.299 60.015 61.300 0.023 0.000 1.154 74 I CB 1.707 39.691 38.000 -0.027 0.000 1.315 74 I HN 0.184 nan 8.210 nan 0.000 0.448 75 L N 7.982 129.075 121.223 -0.218 0.000 2.456 75 L HA 0.141 4.479 4.340 -0.004 0.000 0.277 75 L C 0.546 177.171 176.870 -0.408 0.000 1.124 75 L CA 0.651 55.140 54.840 -0.586 0.000 0.880 75 L CB 1.035 42.736 42.059 -0.597 0.000 1.192 75 L HN 0.507 nan 8.230 nan 0.000 0.463 76 V N 4.776 124.408 119.914 -0.470 0.000 2.379 76 V HA 0.347 4.465 4.120 -0.004 0.000 0.243 76 V C 1.201 177.035 176.094 -0.433 0.000 1.035 76 V CA 1.221 63.246 62.300 -0.458 0.000 1.035 76 V CB -0.604 30.829 31.823 -0.649 0.000 0.673 76 V HN 0.946 nan 8.190 nan 0.000 0.457 77 G N -0.829 107.602 108.800 -0.615 0.000 2.623 77 G HA2 0.637 4.595 3.960 -0.004 0.000 0.290 77 G HA3 0.637 4.595 3.960 -0.004 0.000 0.290 77 G C -1.552 173.168 174.900 -0.300 0.000 1.437 77 G CA -0.717 44.109 45.100 -0.456 0.000 0.798 77 G HN 0.117 nan 8.290 nan 0.000 0.488 78 R N -0.382 120.187 120.500 0.116 0.000 2.533 78 R HA 0.640 4.977 4.340 -0.004 0.000 0.288 78 R C -1.990 174.458 176.300 0.247 0.000 1.039 78 R CA -0.622 55.573 56.100 0.159 0.000 0.909 78 R CB 2.373 32.633 30.300 -0.066 0.000 1.195 78 R HN 0.667 nan 8.270 nan 0.000 0.438 79 V N 3.654 123.701 119.914 0.221 0.000 2.604 79 V HA 0.515 4.633 4.120 -0.004 0.000 0.305 79 V C -1.154 174.769 176.094 -0.286 0.000 1.043 79 V CA -0.442 61.828 62.300 -0.050 0.000 0.888 79 V CB 2.095 33.826 31.823 -0.153 0.000 0.995 79 V HN 0.884 nan 8.190 nan 0.000 0.429 80 E N 5.665 125.688 120.200 -0.294 0.000 2.187 80 E HA 0.453 4.800 4.350 -0.004 0.000 0.268 80 E C -1.732 174.678 176.600 -0.316 0.000 0.896 80 E CA -0.448 55.786 56.400 -0.277 0.000 0.766 80 E CB 1.981 31.653 29.700 -0.046 0.000 1.142 80 E HN 0.594 nan 8.360 nan 0.000 0.408 81 F N 1.767 121.824 119.950 0.179 0.000 2.334 81 F HA 0.153 4.677 4.527 -0.005 0.000 0.365 81 F C 1.562 177.373 175.800 0.018 0.000 1.124 81 F CA -0.836 57.212 58.000 0.081 0.000 1.166 81 F CB 0.655 39.735 39.000 0.133 0.000 1.355 81 F HN 0.399 nan 8.300 nan 0.000 0.532 82 T N -2.074 112.496 114.554 0.027 0.000 3.100 82 T HA 0.127 4.475 4.350 -0.004 0.000 0.253 82 T C 0.472 175.007 174.700 -0.275 0.000 1.118 82 T CA 0.120 62.187 62.100 -0.056 0.000 1.058 82 T CB -0.273 68.594 68.868 -0.001 0.000 0.953 82 T HN 0.315 nan 8.240 nan 0.000 0.515 83 N N 0.261 118.650 118.700 -0.517 0.000 2.265 83 N HA 0.389 5.127 4.740 -0.004 0.000 0.300 83 N C -0.786 174.188 175.510 -0.892 0.000 1.148 83 N CA -0.862 51.888 53.050 -0.499 0.000 0.772 83 N CB 1.254 39.620 38.487 -0.202 0.000 1.434 83 N HN 0.149 nan 8.380 nan 0.000 0.481 84 H N -0.066 118.976 119.070 -0.047 0.000 2.885 84 H HA 0.372 4.926 4.556 -0.004 0.000 0.237 84 H C -0.347 174.983 175.328 0.003 0.000 1.229 84 H CA -0.135 55.890 56.048 -0.038 0.000 0.947 84 H CB 0.411 30.120 29.762 -0.089 0.000 2.223 84 H HN 0.354 nan 8.280 nan 0.000 0.628 85 S N -0.118 115.612 115.700 0.051 0.000 3.517 85 S HA 0.087 4.555 4.470 -0.004 0.000 0.173 85 S C -0.202 174.409 174.600 0.018 0.000 0.785 85 S CA -0.212 58.016 58.200 0.046 0.000 0.932 85 S CB 1.632 64.856 63.200 0.041 0.000 1.213 85 S HN 0.314 nan 8.310 nan 0.000 0.772 86 D N 2.052 122.454 120.400 0.004 0.000 2.613 86 D HA 0.326 4.963 4.640 -0.004 0.000 0.230 86 D C -2.894 173.399 176.300 -0.011 0.000 1.365 86 D CA -0.903 53.094 54.000 -0.004 0.000 0.976 86 D CB 1.826 42.628 40.800 0.002 0.000 1.415 86 D HN 0.132 nan 8.370 nan 0.000 0.589 87 P HA 0.250 nan 4.420 nan 0.000 0.274 87 P C -0.375 176.901 177.300 -0.041 0.000 1.237 87 P CA -0.635 62.450 63.100 -0.026 0.000 0.793 87 P CB 1.401 33.085 31.700 -0.026 0.000 0.977 88 L N 1.832 123.036 121.223 -0.031 0.000 2.255 88 L HA 0.179 4.516 4.340 -0.004 0.000 0.289 88 L C 0.082 176.923 176.870 -0.048 0.000 1.046 88 L CA -0.257 54.566 54.840 -0.029 0.000 0.816 88 L CB 0.837 42.893 42.059 -0.005 0.000 1.197 88 L HN 0.451 nan 8.230 nan 0.000 0.427 89 T N 2.844 117.346 114.554 -0.087 0.000 2.779 89 T HA 0.094 4.442 4.350 -0.004 0.000 0.296 89 T C 0.062 174.709 174.700 -0.087 0.000 0.938 89 T CA -0.289 61.777 62.100 -0.056 0.000 1.119 89 T CB 0.937 69.792 68.868 -0.023 0.000 0.891 89 T HN 0.414 nan 8.240 nan 0.000 0.526 90 E N 4.683 124.794 120.200 -0.149 0.000 2.316 90 E HA 0.160 4.508 4.350 -0.004 0.000 0.275 90 E C -1.884 174.260 176.600 -0.759 0.000 1.029 90 E CA -2.009 54.218 56.400 -0.288 0.000 0.871 90 E CB 0.637 30.223 29.700 -0.190 0.000 1.022 90 E HN 0.269 nan 8.360 nan 0.000 0.418 91 P HA 0.101 nan 4.420 nan 0.000 0.225 91 P C -1.059 175.761 177.300 -0.800 0.000 1.813 91 P CA 0.110 62.235 63.100 -1.626 0.000 1.013 91 P CB -0.066 31.233 31.700 -0.669 0.000 1.961 92 R N 1.476 121.599 120.500 -0.630 0.000 2.535 92 R HA 0.702 5.040 4.340 -0.004 0.000 0.274 92 R C -1.944 174.384 176.300 0.048 0.000 1.090 92 R CA -0.524 55.492 56.100 -0.139 0.000 0.930 92 R CB 1.936 32.157 30.300 -0.131 0.000 1.223 92 R HN 0.245 nan 8.270 nan 0.000 0.441 93 A N 2.690 125.575 122.820 0.108 0.000 2.610 93 A HA 0.651 4.969 4.320 -0.004 0.000 0.291 93 A C -1.710 175.847 177.584 -0.045 0.000 1.086 93 A CA -0.589 51.471 52.037 0.039 0.000 0.677 93 A CB 2.044 21.062 19.000 0.029 0.000 1.278 93 A HN 0.336 nan 8.150 nan 0.000 0.414 94 V N 0.701 120.537 119.914 -0.130 0.000 2.540 94 V HA 0.668 4.785 4.120 -0.004 0.000 0.302 94 V C -1.141 174.817 176.094 -0.227 0.000 1.035 94 V CA -0.291 61.926 62.300 -0.138 0.000 0.873 94 V CB 1.277 33.044 31.823 -0.093 0.000 0.992 94 V HN 0.708 nan 8.190 nan 0.000 0.428 95 F N 3.425 123.315 119.950 -0.100 0.000 2.523 95 F HA 0.775 5.300 4.527 -0.004 0.000 0.329 95 F C -0.472 175.199 175.800 -0.215 0.000 1.061 95 F CA -0.793 57.219 58.000 0.020 0.000 0.967 95 F CB 1.930 40.997 39.000 0.112 0.000 1.218 95 F HN 0.279 nan 8.300 nan 0.000 0.480 96 F N 2.700 122.868 119.950 0.363 0.000 2.539 96 F HA 0.577 5.103 4.527 -0.002 0.000 0.318 96 F C -0.760 175.191 175.800 0.251 0.000 1.135 96 F CA -1.082 57.033 58.000 0.193 0.000 0.915 96 F CB 1.710 40.772 39.000 0.104 0.000 1.176 96 F HN 0.296 nan 8.300 nan 0.000 0.440 97 F N 0.383 120.431 119.950 0.162 0.000 2.654 97 F HA 0.788 5.313 4.527 -0.003 0.000 0.308 97 F C -1.675 174.138 175.800 0.021 0.000 1.108 97 F CA -1.334 56.708 58.000 0.070 0.000 0.957 97 F CB 1.656 40.652 39.000 -0.006 0.000 1.309 97 F HN 0.202 nan 8.300 nan 0.000 0.446 98 K N 1.331 121.840 120.400 0.180 0.000 2.182 98 K HA 0.746 5.063 4.320 -0.004 0.000 0.262 98 K C -1.013 175.684 176.600 0.162 0.000 0.957 98 K CA -0.370 55.957 56.287 0.066 0.000 0.842 98 K CB 1.893 34.435 32.500 0.070 0.000 1.099 98 K HN 0.939 nan 8.250 nan 0.000 0.438 99 T N 0.348 114.941 114.554 0.065 0.000 2.977 99 T HA 0.203 4.550 4.350 -0.004 0.000 0.345 99 T C -0.389 174.335 174.700 0.041 0.000 1.562 99 T CA -0.519 61.641 62.100 0.100 0.000 1.090 99 T CB 0.763 69.727 68.868 0.159 0.000 1.383 99 T HN 0.496 nan 8.240 nan 0.000 0.484 100 S N 1.927 117.673 115.700 0.076 0.000 2.539 100 S HA 0.381 4.849 4.470 -0.004 0.000 0.221 100 S C 0.431 175.083 174.600 0.086 0.000 0.987 100 S CA -0.462 57.773 58.200 0.058 0.000 0.929 100 S CB -0.057 63.176 63.200 0.054 0.000 0.832 100 S HN 0.606 nan 8.310 nan 0.000 0.492 101 K N 1.140 121.631 120.400 0.152 0.000 2.087 101 K HA 0.517 4.835 4.320 -0.004 0.000 0.255 101 K C -0.687 176.057 176.600 0.240 0.000 0.988 101 K CA -0.596 55.821 56.287 0.216 0.000 0.915 101 K CB 0.685 33.386 32.500 0.335 0.000 1.043 101 K HN -0.046 nan 8.250 nan 0.000 0.457 102 K N -0.232 120.294 120.400 0.210 0.000 2.123 102 K HA 0.625 4.943 4.320 -0.004 0.000 0.248 102 K C -0.214 176.539 176.600 0.254 0.000 0.969 102 K CA -0.217 56.176 56.287 0.176 0.000 0.882 102 K CB 1.916 34.470 32.500 0.089 0.000 1.080 102 K HN 0.801 nan 8.250 nan 0.000 0.441 103 G N 0.597 109.543 108.800 0.243 0.000 2.335 103 G HA2 0.227 4.185 3.960 -0.004 0.000 0.291 103 G HA3 0.227 4.185 3.960 -0.004 0.000 0.291 103 G C -1.708 173.253 174.900 0.101 0.000 1.261 103 G CA -0.793 44.396 45.100 0.149 0.000 0.871 103 G HN 0.369 nan 8.290 nan 0.000 0.491 104 K N -0.223 120.140 120.400 -0.061 0.000 2.207 104 K HA 0.768 5.086 4.320 -0.004 0.000 0.255 104 K C -0.570 175.880 176.600 -0.249 0.000 0.941 104 K CA -0.526 55.646 56.287 -0.192 0.000 0.825 104 K CB 1.524 33.807 32.500 -0.360 0.000 1.119 104 K HN 0.369 nan 8.250 nan 0.000 0.430 105 L N 4.456 125.564 121.223 -0.192 0.000 2.325 105 L HA 0.490 4.828 4.340 -0.004 0.000 0.278 105 L C -1.090 175.710 176.870 -0.117 0.000 1.023 105 L CA -0.948 53.838 54.840 -0.090 0.000 0.811 105 L CB 0.796 42.868 42.059 0.021 0.000 1.249 105 L HN 0.595 nan 8.230 nan 0.000 0.431 106 Y N 1.048 121.465 120.300 0.196 0.000 2.462 106 Y HA 0.696 5.244 4.550 -0.004 0.000 0.346 106 Y C 0.049 176.086 175.900 0.228 0.000 0.976 106 Y CA -1.149 57.059 58.100 0.179 0.000 1.044 106 Y CB 2.128 40.666 38.460 0.130 0.000 1.230 106 Y HN 0.513 nan 8.280 nan 0.000 0.455 107 A N 2.851 125.901 122.820 0.383 0.000 2.330 107 A HA 0.757 5.075 4.320 -0.004 0.000 0.313 107 A C -1.945 175.829 177.584 0.317 0.000 1.124 107 A CA -0.632 51.608 52.037 0.338 0.000 0.774 107 A CB 1.004 20.171 19.000 0.278 0.000 1.198 107 A HN 0.636 nan 8.150 nan 0.000 0.465 108 L N 3.132 124.582 121.223 0.378 0.000 2.343 108 L HA 0.724 5.062 4.340 -0.004 0.000 0.278 108 L C 0.074 177.153 176.870 0.348 0.000 0.996 108 L CA 0.172 55.223 54.840 0.352 0.000 0.831 108 L CB 1.635 43.952 42.059 0.431 0.000 1.232 108 L HN 0.782 nan 8.230 nan 0.000 0.413 109 S N 3.685 119.494 115.700 0.182 0.000 2.600 109 S HA 0.718 5.186 4.470 -0.004 0.000 0.300 109 S C -1.168 173.299 174.600 -0.222 0.000 1.087 109 S CA -0.635 57.550 58.200 -0.025 0.000 0.965 109 S CB 1.713 64.958 63.200 0.074 0.000 1.089 109 S HN 0.559 nan 8.310 nan 0.000 0.496 110 Y N 0.576 120.419 120.300 -0.762 0.000 2.373 110 Y HA 0.582 5.129 4.550 -0.004 0.000 0.336 110 Y C -0.706 174.994 175.900 -0.333 0.000 0.979 110 Y CA -1.204 56.501 58.100 -0.658 0.000 1.080 110 Y CB 1.410 39.101 38.460 -1.283 0.000 1.190 110 Y HN 1.137 nan 8.280 nan 0.000 0.446 111 C N 7.754 126.634 119.300 -0.699 0.000 2.319 111 C HA 0.291 4.749 4.460 -0.004 0.000 0.335 111 C C 1.273 175.637 174.990 -1.043 0.000 1.274 111 C CA -0.386 58.307 59.018 -0.542 0.000 1.806 111 C CB -0.253 27.445 27.740 -0.071 0.000 2.329 111 C HN 1.020 nan 8.230 nan 0.000 0.524 112 N N 4.332 122.587 118.700 -0.742 0.000 2.585 112 N HA -0.148 4.590 4.740 -0.004 0.000 0.188 112 N C 0.867 176.161 175.510 -0.359 0.000 1.102 112 N CA 1.953 54.673 53.050 -0.550 0.000 0.920 112 N CB -0.291 37.993 38.487 -0.338 0.000 0.963 112 N HN 0.930 nan 8.380 nan 0.000 0.447 113 I N -5.464 114.862 120.570 -0.408 0.000 4.557 113 I HA 0.314 4.482 4.170 -0.004 0.000 0.333 113 I C 0.297 176.226 176.117 -0.313 0.000 1.332 113 I CA -0.400 60.668 61.300 -0.386 0.000 1.240 113 I CB 0.047 37.691 38.000 -0.593 0.000 1.312 113 I HN -0.130 nan 8.210 nan 0.000 0.457 114 H N 1.748 120.802 119.070 -0.027 0.000 2.674 114 H HA 0.540 5.093 4.556 -0.004 0.000 0.274 114 H C 1.244 176.635 175.328 0.104 0.000 1.121 114 H CA 0.127 56.254 56.048 0.132 0.000 1.132 114 H CB 0.755 30.640 29.762 0.205 0.000 1.606 114 H HN 0.518 nan 8.280 nan 0.000 0.558 115 G N 1.165 109.989 108.800 0.041 0.000 2.601 115 G HA2 -0.307 3.651 3.960 -0.004 0.000 0.252 115 G HA3 -0.307 3.651 3.960 -0.004 0.000 0.252 115 G C -0.407 174.582 174.900 0.147 0.000 1.294 115 G CA -0.490 44.670 45.100 0.100 0.000 0.912 115 G HN 0.177 nan 8.290 nan 0.000 0.574 116 L N -0.687 120.595 121.223 0.098 0.000 2.350 116 L HA 0.679 5.016 4.340 -0.004 0.000 0.275 116 L C -0.127 176.612 176.870 -0.218 0.000 1.099 116 L CA -0.396 54.492 54.840 0.079 0.000 0.808 116 L CB 1.042 43.156 42.059 0.092 0.000 1.149 116 L HN 0.595 nan 8.230 nan 0.000 0.442 117 W N 1.155 122.444 121.300 -0.019 0.000 3.031 117 W HA 0.572 5.230 4.660 -0.004 0.000 0.337 117 W C -0.525 176.007 176.519 0.022 0.000 1.187 117 W CA -0.483 56.854 57.345 -0.014 0.000 1.166 117 W CB 1.609 31.046 29.460 -0.038 0.000 1.437 117 W HN 0.462 nan 8.180 nan 0.000 0.551 118 E N 1.317 121.667 120.200 0.250 0.000 2.433 118 E HA 0.727 5.075 4.350 -0.004 0.000 0.278 118 E C -1.532 175.176 176.600 0.181 0.000 0.976 118 E CA -0.966 55.541 56.400 0.178 0.000 0.793 118 E CB 2.609 32.347 29.700 0.064 0.000 1.311 118 E HN 0.242 nan 8.360 nan 0.000 0.460 119 N N -0.187 118.625 118.700 0.186 0.000 3.046 119 N HA 0.273 5.010 4.740 -0.004 0.000 0.243 119 N C -2.038 173.625 175.510 0.255 0.000 1.452 119 N CA -0.313 52.850 53.050 0.189 0.000 0.882 119 N CB 2.056 40.647 38.487 0.172 0.000 1.425 119 N HN 0.770 nan 8.380 nan 0.000 0.517 120 E N -0.406 119.939 120.200 0.242 0.000 2.433 120 E HA 0.713 5.061 4.350 -0.004 0.000 0.278 120 E C -1.680 175.024 176.600 0.173 0.000 0.976 120 E CA -0.836 55.731 56.400 0.277 0.000 0.793 120 E CB 2.211 32.146 29.700 0.391 0.000 1.311 120 E HN 0.197 nan 8.360 nan 0.000 0.460 121 V N 0.761 120.749 119.914 0.124 0.000 2.969 121 V HA 0.221 4.339 4.120 -0.004 0.000 0.304 121 V C -1.639 174.493 176.094 0.063 0.000 1.192 121 V CA -0.593 61.779 62.300 0.120 0.000 0.962 121 V CB 2.298 34.228 31.823 0.179 0.000 1.045 121 V HN 0.819 nan 8.190 nan 0.000 0.428 122 Q N 3.244 123.095 119.800 0.085 0.000 2.293 122 Q HA 0.398 4.735 4.340 -0.004 0.000 0.263 122 Q C -0.694 175.316 176.000 0.016 0.000 1.002 122 Q CA 0.073 55.904 55.803 0.048 0.000 0.910 122 Q CB 1.235 30.015 28.738 0.070 0.000 1.185 122 Q HN 0.668 nan 8.270 nan 0.000 0.401 123 L N 4.579 125.744 121.223 -0.098 0.000 2.358 123 L HA 0.301 4.638 4.340 -0.004 0.000 0.274 123 L C -0.320 176.497 176.870 -0.088 0.000 1.136 123 L CA 0.399 55.038 54.840 -0.334 0.000 0.970 123 L CB 0.024 41.897 42.059 -0.309 0.000 1.314 123 L HN 0.684 nan 8.230 nan 0.000 0.427 124 E N 0.000 120.244 120.200 0.074 0.000 2.725 124 E HA 0.000 4.348 4.350 -0.004 0.000 0.291 124 E CA 0.000 56.468 56.400 0.113 0.000 0.976 124 E CB 0.000 29.792 29.700 0.154 0.000 0.812 124 E HN 0.000 nan 8.360 nan 0.000 0.440