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 3fsv_1_A DATA FIRST_RESID 3 DATA SEQUENCE cSVDIQGNDQ MQFNTNAITV DKScKQFTVN LSHPGNLPKN VMGHNWVLST DATA SEQUENCE AADMQGVVTD GMASXXXXDY LKPDDSRVIA HTKLIGSGEK DSVTFDVSKL DATA SEQUENCE KXXEQYMFFC AAAHAAAMKG TLTL 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 3 c HA 0.000 nan 4.570 nan 0.000 0.325 3 c C 0.000 173.727 174.090 -0.604 0.000 1.270 3 c CA 0.000 56.280 56.329 -0.081 0.000 1.963 3 c CB 0.000 42.472 42.510 -0.063 0.000 2.134 4 S N -0.233 115.072 115.700 -0.657 0.000 2.567 4 S HA 0.876 5.347 4.470 0.000 0.000 0.270 4 S C -1.836 172.461 174.600 -0.506 0.000 1.152 4 S CA -0.269 57.405 58.200 -0.877 0.000 0.835 4 S CB 1.944 64.851 63.200 -0.488 0.000 1.115 4 S HN 0.750 nan 8.310 nan 0.000 0.459 5 V N 1.967 121.611 119.914 -0.450 0.000 3.120 5 V HA 0.568 4.688 4.120 0.000 0.000 0.303 5 V C -1.985 173.981 176.094 -0.214 0.000 1.238 5 V CA -0.702 61.481 62.300 -0.195 0.000 1.008 5 V CB 2.338 34.145 31.823 -0.027 0.000 1.064 5 V HN 0.976 nan 8.190 nan 0.000 0.434 6 D N 5.570 125.890 120.400 -0.135 0.000 2.303 6 D HA 0.475 5.115 4.640 0.000 0.000 0.236 6 D C -0.647 175.605 176.300 -0.080 0.000 1.068 6 D CA -0.098 53.835 54.000 -0.112 0.000 0.830 6 D CB 1.856 42.615 40.800 -0.068 0.000 1.109 6 D HN 0.277 nan 8.370 nan 0.000 0.496 7 I N 1.740 122.255 120.570 -0.092 0.000 2.441 7 I HA 0.278 4.448 4.170 0.000 0.000 0.295 7 I C 0.185 176.388 176.117 0.143 0.000 0.994 7 I CA -0.600 60.702 61.300 0.004 0.000 1.144 7 I CB 1.675 39.601 38.000 -0.123 0.000 1.314 7 I HN 0.170 nan 8.210 nan 0.000 0.445 8 Q N 3.075 123.016 119.800 0.235 0.000 2.389 8 Q HA 0.715 5.055 4.340 0.000 0.000 0.277 8 Q C -0.342 175.778 176.000 0.200 0.000 1.082 8 Q CA -0.835 55.072 55.803 0.173 0.000 0.810 8 Q CB 3.295 32.055 28.738 0.037 0.000 1.374 8 Q HN 0.848 nan 8.270 nan 0.000 0.422 9 G N 1.027 109.767 108.800 -0.100 0.000 2.600 9 G HA2 0.691 4.651 3.960 0.000 0.000 0.303 9 G HA3 0.691 4.651 3.960 0.000 0.000 0.303 9 G C -0.965 173.501 174.900 -0.723 0.000 1.253 9 G CA -0.417 44.465 45.100 -0.364 0.000 0.974 9 G HN 0.677 nan 8.290 nan 0.000 0.483 10 N N -2.079 116.367 118.700 -0.423 0.000 3.157 10 N HA 0.268 5.008 4.740 0.000 0.000 0.291 10 N C 0.112 175.606 175.510 -0.026 0.000 1.515 10 N CA -0.401 52.454 53.050 -0.325 0.000 0.807 10 N CB 0.867 39.236 38.487 -0.197 0.000 1.672 10 N HN 0.360 nan 8.380 nan 0.000 0.592 11 D N -1.467 118.946 120.400 0.022 0.000 2.378 11 D HA -0.090 4.550 4.640 0.000 0.000 0.227 11 D C 0.220 176.521 176.300 0.001 0.000 1.012 11 D CA 0.879 54.901 54.000 0.038 0.000 0.905 11 D CB -0.253 40.569 40.800 0.036 0.000 0.895 11 D HN 0.659 nan 8.370 nan 0.000 0.532 12 Q N -0.317 119.472 119.800 -0.017 0.000 2.204 12 Q HA 0.305 4.645 4.340 0.000 0.000 0.209 12 Q C 0.231 176.215 176.000 -0.028 0.000 0.861 12 Q CA -0.346 55.446 55.803 -0.018 0.000 0.971 12 Q CB 0.016 28.744 28.738 -0.016 0.000 1.095 12 Q HN 0.177 nan 8.270 nan 0.000 0.486 13 M N 0.976 120.551 119.600 -0.042 0.000 2.302 13 M HA -0.277 4.203 4.480 0.000 0.000 0.200 13 M C -0.920 175.322 176.300 -0.097 0.000 0.366 13 M CA 0.984 56.241 55.300 -0.072 0.000 0.440 13 M CB -1.348 31.227 32.600 -0.041 0.000 1.475 13 M HN 0.273 nan 8.290 nan 0.000 0.905 14 Q N -0.468 119.271 119.800 -0.101 0.000 2.312 14 Q HA 0.645 4.985 4.340 0.000 0.000 0.263 14 Q C -0.718 175.241 176.000 -0.068 0.000 0.995 14 Q CA -0.672 55.103 55.803 -0.046 0.000 0.853 14 Q CB 1.611 30.350 28.738 0.002 0.000 1.300 14 Q HN 0.176 nan 8.270 nan 0.000 0.448 15 F N 2.279 122.313 119.950 0.141 0.000 2.385 15 F HA 0.090 4.618 4.527 0.001 0.000 0.336 15 F C 1.644 177.525 175.800 0.134 0.000 1.100 15 F CA -0.748 57.367 58.000 0.192 0.000 1.116 15 F CB 0.778 39.967 39.000 0.314 0.000 1.166 15 F HN 0.609 nan 8.300 nan 0.000 0.511 16 N N 0.150 119.057 118.700 0.345 0.000 2.272 16 N HA -0.144 4.596 4.740 0.000 0.000 0.185 16 N C 0.283 175.914 175.510 0.202 0.000 1.014 16 N CA 1.073 54.243 53.050 0.200 0.000 0.870 16 N CB -0.136 38.433 38.487 0.137 0.000 0.975 16 N HN 0.531 nan 8.380 nan 0.000 0.433 17 T N -0.333 114.384 114.554 0.272 0.000 2.982 17 T HA 0.324 4.674 4.350 0.000 0.000 0.321 17 T C -1.075 173.825 174.700 0.334 0.000 1.229 17 T CA -0.801 61.443 62.100 0.240 0.000 1.044 17 T CB 0.869 69.839 68.868 0.169 0.000 1.184 17 T HN 0.358 nan 8.240 nan 0.000 0.477 18 N N 2.413 121.282 118.700 0.282 0.000 2.273 18 N HA 0.543 5.283 4.740 0.000 0.000 0.231 18 N C -0.373 175.255 175.510 0.196 0.000 1.134 18 N CA -0.438 52.749 53.050 0.228 0.000 0.856 18 N CB 0.974 39.547 38.487 0.144 0.000 1.068 18 N HN 0.649 nan 8.380 nan 0.000 0.510 19 A N 0.367 123.367 122.820 0.299 0.000 2.459 19 A HA 0.689 5.009 4.320 0.000 0.000 0.296 19 A C -1.437 176.302 177.584 0.258 0.000 1.039 19 A CA -0.656 51.536 52.037 0.258 0.000 0.698 19 A CB 1.061 20.148 19.000 0.146 0.000 1.261 19 A HN 0.244 nan 8.150 nan 0.000 0.405 20 I N 1.487 122.215 120.570 0.262 0.000 2.499 20 I HA 0.408 4.578 4.170 0.000 0.000 0.288 20 I C -0.025 176.133 176.117 0.069 0.000 1.048 20 I CA -0.424 60.963 61.300 0.144 0.000 1.062 20 I CB 2.530 40.589 38.000 0.098 0.000 1.238 20 I HN 0.597 nan 8.210 nan 0.000 0.426 21 T N 5.996 120.569 114.554 0.032 0.000 2.795 21 T HA 0.567 4.917 4.350 0.000 0.000 0.282 21 T C -0.716 173.926 174.700 -0.097 0.000 0.980 21 T CA -0.392 61.703 62.100 -0.007 0.000 1.012 21 T CB 0.828 69.714 68.868 0.030 0.000 0.936 21 T HN 0.248 nan 8.240 nan 0.000 0.457 22 V N 5.788 125.600 119.914 -0.170 0.000 2.328 22 V HA 0.285 4.405 4.120 0.000 0.000 0.278 22 V C 0.340 176.393 176.094 -0.069 0.000 1.021 22 V CA -1.029 61.108 62.300 -0.271 0.000 0.838 22 V CB 1.041 32.588 31.823 -0.460 0.000 0.999 22 V HN 0.964 nan 8.190 nan 0.000 0.447 23 D N 3.533 123.943 120.400 0.016 0.000 2.488 23 D HA 0.028 4.668 4.640 0.000 0.000 0.238 23 D C 1.405 177.717 176.300 0.020 0.000 1.138 23 D CA 0.157 54.175 54.000 0.030 0.000 0.873 23 D CB 0.939 41.769 40.800 0.050 0.000 1.183 23 D HN 0.712 nan 8.370 nan 0.000 0.458 24 K N 0.803 121.212 120.400 0.015 0.000 2.439 24 K HA -0.088 4.233 4.320 0.000 0.000 0.197 24 K C 1.458 178.066 176.600 0.014 0.000 1.041 24 K CA 0.876 57.171 56.287 0.014 0.000 0.970 24 K CB 0.036 32.545 32.500 0.016 0.000 0.773 24 K HN 0.309 nan 8.250 nan 0.000 0.479 25 S N 0.401 116.109 115.700 0.014 0.000 2.474 25 S HA -0.039 4.431 4.470 0.000 0.000 0.235 25 S C 0.831 175.436 174.600 0.007 0.000 0.997 25 S CA 0.027 58.233 58.200 0.010 0.000 0.949 25 S CB -0.756 62.449 63.200 0.008 0.000 0.766 25 S HN 0.359 nan 8.310 nan 0.000 0.517 26 c N 3.111 121.720 118.600 0.016 0.000 2.627 26 c HA 0.312 4.882 4.570 0.000 0.000 0.404 26 c C 1.683 175.770 174.090 -0.005 0.000 1.340 26 c CA -0.619 55.717 56.329 0.013 0.000 1.758 26 c CB -0.302 42.245 42.510 0.061 0.000 2.501 26 c HN 0.562 nan 8.230 nan 0.000 0.588 27 K N 1.366 121.754 120.400 -0.020 0.000 2.186 27 K HA -0.027 4.294 4.320 0.000 0.000 0.202 27 K C 0.833 177.403 176.600 -0.049 0.000 1.052 27 K CA 0.857 57.130 56.287 -0.023 0.000 0.965 27 K CB 0.168 32.656 32.500 -0.020 0.000 0.746 27 K HN 0.836 nan 8.250 nan 0.000 0.457 28 Q N -0.449 119.302 119.800 -0.082 0.000 2.413 28 Q HA 0.448 4.788 4.340 0.000 0.000 0.276 28 Q C -1.416 174.463 176.000 -0.201 0.000 1.099 28 Q CA -0.925 54.782 55.803 -0.159 0.000 0.814 28 Q CB 1.724 30.378 28.738 -0.139 0.000 1.379 28 Q HN -0.063 nan 8.270 nan 0.000 0.436 29 F N 0.552 120.117 119.950 -0.641 0.000 2.565 29 F HA 0.587 5.114 4.527 0.000 0.000 0.313 29 F C -1.316 174.099 175.800 -0.642 0.000 1.091 29 F CA -0.323 57.284 58.000 -0.654 0.000 0.915 29 F CB 2.724 41.271 39.000 -0.755 0.000 1.208 29 F HN 0.625 nan 8.300 nan 0.000 0.453 30 T N 4.900 118.857 114.554 -0.996 0.000 2.841 30 T HA 0.516 4.866 4.350 0.000 0.000 0.285 30 T C -1.190 173.108 174.700 -0.669 0.000 0.991 30 T CA -0.547 61.188 62.100 -0.608 0.000 0.966 30 T CB 1.529 70.124 68.868 -0.454 0.000 0.962 30 T HN 0.335 nan 8.240 nan 0.000 0.438 31 V N 4.389 124.043 119.914 -0.434 0.000 2.370 31 V HA 0.359 4.479 4.120 0.000 0.000 0.279 31 V C -0.068 175.782 176.094 -0.407 0.000 1.029 31 V CA -0.913 61.058 62.300 -0.548 0.000 0.870 31 V CB 1.088 32.266 31.823 -1.075 0.000 0.984 31 V HN 0.830 nan 8.190 nan 0.000 0.451 32 N N 4.527 123.028 118.700 -0.332 0.000 2.485 32 N HA 0.510 5.250 4.740 0.000 0.000 0.243 32 N C -0.902 174.518 175.510 -0.149 0.000 0.987 32 N CA -0.459 52.468 53.050 -0.205 0.000 0.940 32 N CB 1.422 39.809 38.487 -0.166 0.000 1.122 32 N HN 0.515 nan 8.380 nan 0.000 0.509 33 L N 2.595 123.766 121.223 -0.085 0.000 2.295 33 L HA 0.614 4.954 4.340 0.000 0.000 0.285 33 L C -0.418 176.506 176.870 0.090 0.000 1.035 33 L CA -0.126 54.732 54.840 0.031 0.000 0.806 33 L CB 1.013 43.128 42.059 0.094 0.000 1.214 33 L HN 0.576 nan 8.230 nan 0.000 0.426 34 S N 2.567 118.346 115.700 0.132 0.000 2.588 34 S HA 0.530 5.000 4.470 0.000 0.000 0.275 34 S C -0.897 173.801 174.600 0.164 0.000 1.130 34 S CA -0.712 57.566 58.200 0.129 0.000 0.855 34 S CB 1.580 64.814 63.200 0.057 0.000 1.116 34 S HN 0.726 nan 8.310 nan 0.000 0.472 35 H N 1.961 121.059 119.070 0.047 0.000 2.538 35 H HA 0.319 4.875 4.556 -0.000 0.000 0.239 35 H C -2.365 172.954 175.328 -0.014 0.000 1.401 35 H CA -1.703 54.334 56.048 -0.018 0.000 1.499 35 H CB 1.458 31.190 29.762 -0.050 0.000 1.624 35 H HN 0.465 nan 8.280 nan 0.000 0.524 36 P HA -0.072 nan 4.420 nan 0.000 0.216 36 P C 1.062 178.380 177.300 0.031 0.000 1.153 36 P CA 0.760 63.867 63.100 0.012 0.000 0.848 36 P CB 0.594 32.281 31.700 -0.023 0.000 0.787 37 G N 0.089 108.887 108.800 -0.004 0.000 2.535 37 G HA2 0.130 4.090 3.960 0.000 0.000 0.282 37 G HA3 0.130 4.090 3.960 0.000 0.000 0.282 37 G C 0.032 175.014 174.900 0.137 0.000 1.350 37 G CA -0.498 44.621 45.100 0.032 0.000 1.039 37 G HN 0.070 nan 8.290 nan 0.000 0.509 38 N N -0.156 118.601 118.700 0.096 0.000 2.441 38 N HA 0.048 4.788 4.740 0.000 0.000 0.251 38 N C 0.351 175.955 175.510 0.157 0.000 1.242 38 N CA -0.376 52.729 53.050 0.093 0.000 0.898 38 N CB 0.615 39.130 38.487 0.045 0.000 1.100 38 N HN 0.030 nan 8.380 nan 0.000 0.443 39 L N 2.711 123.938 121.223 0.007 0.000 2.482 39 L HA 0.192 4.533 4.340 0.000 0.000 0.273 39 L C -1.580 175.285 176.870 -0.009 0.000 1.228 39 L CA -1.344 53.432 54.840 -0.108 0.000 0.827 39 L CB -1.181 40.776 42.059 -0.170 0.000 1.099 39 L HN 0.357 nan 8.230 nan 0.000 0.494 40 P HA -0.032 nan 4.420 nan 0.000 0.269 40 P C -0.427 176.862 177.300 -0.019 0.000 1.217 40 P CA -0.350 62.745 63.100 -0.008 0.000 0.783 40 P CB 0.317 32.008 31.700 -0.016 0.000 0.898 41 K N 3.175 123.568 120.400 -0.011 0.000 2.491 41 K HA -0.068 4.252 4.320 0.000 0.000 0.279 41 K C 0.701 177.291 176.600 -0.017 0.000 1.026 41 K CA 0.475 56.755 56.287 -0.011 0.000 1.070 41 K CB -1.884 30.612 32.500 -0.006 0.000 0.887 41 K HN 0.659 nan 8.250 nan 0.000 0.481 42 N N 0.378 119.070 118.700 -0.014 0.000 2.778 42 N HA -0.164 4.576 4.740 0.000 0.000 0.249 42 N C -0.497 174.998 175.510 -0.026 0.000 1.069 42 N CA 1.261 54.303 53.050 -0.013 0.000 0.831 42 N CB -1.574 36.908 38.487 -0.008 0.000 1.142 42 N HN 0.415 nan 8.380 nan 0.000 0.573 43 V N 2.411 122.301 119.914 -0.041 0.000 2.364 43 V HA 0.274 4.394 4.120 0.000 0.000 0.272 43 V C 1.327 177.396 176.094 -0.043 0.000 1.036 43 V CA -0.280 61.981 62.300 -0.064 0.000 0.880 43 V CB 1.346 33.120 31.823 -0.082 0.000 0.991 43 V HN 0.198 nan 8.190 nan 0.000 0.460 44 M N 3.176 122.771 119.600 -0.009 0.000 3.076 44 M HA 0.706 5.186 4.480 0.000 0.000 0.296 44 M C 0.149 176.468 176.300 0.031 0.000 1.185 44 M CA -0.134 55.172 55.300 0.011 0.000 0.932 44 M CB 0.578 33.198 32.600 0.033 0.000 1.288 44 M HN 0.654 nan 8.290 nan 0.000 0.536 45 G N 0.569 109.371 108.800 0.004 0.000 2.361 45 G HA2 0.376 4.336 3.960 0.000 0.000 0.299 45 G HA3 0.376 4.336 3.960 0.000 0.000 0.299 45 G C -2.480 172.457 174.900 0.061 0.000 1.544 45 G CA -0.813 44.311 45.100 0.040 0.000 0.860 45 G HN 0.665 nan 8.290 nan 0.000 0.610 46 H N 0.327 119.380 119.070 -0.028 0.000 2.947 46 H HA 0.697 5.253 4.556 0.000 0.000 0.354 46 H C -0.438 174.964 175.328 0.124 0.000 1.085 46 H CA -0.571 55.488 56.048 0.018 0.000 1.253 46 H CB 1.563 31.293 29.762 -0.053 0.000 1.757 46 H HN 0.891 nan 8.280 nan 0.000 0.523 47 N N 2.643 121.175 118.700 -0.281 0.000 2.774 47 N HA 0.241 4.981 4.740 0.000 0.000 0.264 47 N C -1.903 173.564 175.510 -0.071 0.000 1.415 47 N CA -1.052 51.934 53.050 -0.105 0.000 0.815 47 N CB 1.127 39.648 38.487 0.057 0.000 1.514 47 N HN 0.606 nan 8.380 nan 0.000 0.523 48 W N 0.859 122.099 121.300 -0.100 0.000 2.600 48 W HA 0.723 5.383 4.660 -0.000 0.000 0.325 48 W C -1.807 174.641 176.519 -0.119 0.000 1.034 48 W CA -0.474 56.835 57.345 -0.061 0.000 1.226 48 W CB 1.278 30.708 29.460 -0.050 0.000 1.379 48 W HN 0.383 nan 8.180 nan 0.000 0.466 49 V N 7.252 126.668 119.914 -0.830 0.000 2.709 49 V HA 0.522 4.642 4.120 0.000 0.000 0.308 49 V C -1.229 174.115 176.094 -1.251 0.000 1.062 49 V CA -1.047 60.700 62.300 -0.921 0.000 0.901 49 V CB 1.558 32.701 31.823 -1.133 0.000 1.003 49 V HN 0.413 nan 8.190 nan 0.000 0.425 50 L N 4.319 125.054 121.223 -0.815 0.000 2.362 50 L HA 0.943 5.284 4.340 0.000 0.000 0.275 50 L C -0.033 176.705 176.870 -0.219 0.000 0.998 50 L CA 0.534 55.024 54.840 -0.583 0.000 0.820 50 L CB 1.858 43.544 42.059 -0.621 0.000 1.270 50 L HN 0.988 nan 8.230 nan 0.000 0.415 51 S N 1.426 117.133 115.700 0.011 0.000 2.752 51 S HA 0.632 5.102 4.470 0.000 0.000 0.284 51 S C -0.498 174.244 174.600 0.238 0.000 1.189 51 S CA -0.681 57.600 58.200 0.136 0.000 0.835 51 S CB 1.041 64.365 63.200 0.205 0.000 1.192 51 S HN 0.551 nan 8.310 nan 0.000 0.506 52 T N 1.531 116.198 114.554 0.188 0.000 2.898 52 T HA 0.535 4.885 4.350 0.000 0.000 0.301 52 T C 1.778 176.489 174.700 0.017 0.000 1.049 52 T CA 0.118 62.267 62.100 0.082 0.000 1.095 52 T CB 0.778 69.651 68.868 0.008 0.000 0.976 52 T HN 1.006 nan 8.240 nan 0.000 0.539 53 A N 1.882 124.669 122.820 -0.054 0.000 1.940 53 A HA 0.003 4.323 4.320 0.000 0.000 0.219 53 A C 2.483 180.021 177.584 -0.077 0.000 1.176 53 A CA 1.852 53.849 52.037 -0.068 0.000 0.631 53 A CB -1.084 17.863 19.000 -0.089 0.000 0.814 53 A HN 0.925 nan 8.150 nan 0.000 0.446 54 A N -0.034 122.743 122.820 -0.070 0.000 1.873 54 A HA -0.126 4.194 4.320 0.000 0.000 0.215 54 A C 1.669 179.217 177.584 -0.060 0.000 1.186 54 A CA 1.844 53.843 52.037 -0.064 0.000 0.616 54 A CB -0.494 18.473 19.000 -0.055 0.000 0.823 54 A HN 0.436 nan 8.150 nan 0.000 0.442 55 D N -1.097 119.280 120.400 -0.038 0.000 2.323 55 D HA -0.026 4.614 4.640 0.000 0.000 0.209 55 D C 1.723 177.992 176.300 -0.052 0.000 0.973 55 D CA 0.688 54.672 54.000 -0.026 0.000 0.874 55 D CB -0.329 40.480 40.800 0.014 0.000 0.930 55 D HN 0.508 nan 8.370 nan 0.000 0.521 56 M N 0.453 119.996 119.600 -0.095 0.000 2.113 56 M HA -0.374 4.106 4.480 0.000 0.000 0.255 56 M C 2.106 178.200 176.300 -0.344 0.000 1.073 56 M CA 1.824 56.958 55.300 -0.276 0.000 1.091 56 M CB 0.053 32.429 32.600 -0.374 0.000 1.309 56 M HN -0.107 nan 8.290 nan 0.000 0.407 57 Q N 0.032 119.684 119.800 -0.248 0.000 2.084 57 Q HA -0.071 4.270 4.340 0.000 0.000 0.202 57 Q C 1.865 177.773 176.000 -0.153 0.000 0.978 57 Q CA 2.402 58.076 55.803 -0.215 0.000 0.844 57 Q CB -1.077 27.566 28.738 -0.159 0.000 0.898 57 Q HN 0.653 nan 8.270 nan 0.000 0.426 58 G N -0.270 108.468 108.800 -0.104 0.000 2.446 58 G HA2 -0.224 3.736 3.960 0.000 0.000 0.217 58 G HA3 -0.224 3.736 3.960 0.000 0.000 0.217 58 G C 1.481 176.354 174.900 -0.044 0.000 1.168 58 G CA 1.153 46.216 45.100 -0.062 0.000 0.771 58 G HN 0.311 nan 8.290 nan 0.000 0.551 59 V N 0.481 120.376 119.914 -0.031 0.000 2.287 59 V HA -0.199 3.921 4.120 0.000 0.000 0.248 59 V C 3.033 179.143 176.094 0.026 0.000 1.053 59 V CA 1.658 63.978 62.300 0.034 0.000 1.027 59 V CB -0.517 31.395 31.823 0.148 0.000 0.646 59 V HN 0.259 nan 8.190 nan 0.000 0.447 60 V N -0.116 119.754 119.914 -0.074 0.000 2.270 60 V HA -0.264 3.857 4.120 0.000 0.000 0.245 60 V C 2.587 178.618 176.094 -0.105 0.000 1.043 60 V CA 2.645 64.877 62.300 -0.113 0.000 1.014 60 V CB -1.118 30.522 31.823 -0.304 0.000 0.645 60 V HN 0.623 nan 8.190 nan 0.000 0.447 61 T N -0.216 114.269 114.554 -0.114 0.000 2.720 61 T HA -0.215 4.135 4.350 0.000 0.000 0.268 61 T C 1.570 176.261 174.700 -0.015 0.000 1.037 61 T CA 1.795 63.851 62.100 -0.073 0.000 1.144 61 T CB -0.380 68.447 68.868 -0.068 0.000 0.864 61 T HN 0.475 nan 8.240 nan 0.000 0.444 62 D N 0.625 121.023 120.400 -0.003 0.000 2.234 62 D HA 0.056 4.697 4.640 0.000 0.000 0.205 62 D C 2.342 178.667 176.300 0.041 0.000 0.962 62 D CA 0.767 54.776 54.000 0.015 0.000 0.855 62 D CB -0.629 40.176 40.800 0.009 0.000 0.951 62 D HN 0.488 nan 8.370 nan 0.000 0.500 63 G N 0.773 109.617 108.800 0.074 0.000 2.408 63 G HA2 -0.234 3.726 3.960 0.000 0.000 0.217 63 G HA3 -0.234 3.726 3.960 0.000 0.000 0.217 63 G C 1.591 176.595 174.900 0.173 0.000 1.150 63 G CA 0.427 45.604 45.100 0.128 0.000 0.776 63 G HN 0.197 nan 8.290 nan 0.000 0.542 64 M N 0.656 120.378 119.600 0.203 0.000 2.200 64 M HA 0.239 4.720 4.480 0.000 0.000 0.265 64 M C 2.693 179.057 176.300 0.106 0.000 1.066 64 M CA 1.386 56.823 55.300 0.228 0.000 1.127 64 M CB 0.063 32.798 32.600 0.226 0.000 1.379 64 M HN 0.249 nan 8.290 nan 0.000 0.420 65 A N -0.910 121.947 122.820 0.062 0.000 1.969 65 A HA 0.004 4.324 4.320 0.000 0.000 0.218 65 A C 1.414 179.010 177.584 0.019 0.000 1.169 65 A CA 1.504 53.560 52.037 0.031 0.000 0.635 65 A CB -0.275 18.736 19.000 0.017 0.000 0.810 65 A HN 0.507 nan 8.150 nan 0.000 0.445 72 Y N -0.017 120.290 120.300 0.011 0.000 3.721 72 Y HA -0.290 4.261 4.550 0.001 0.000 0.218 72 Y C -0.244 175.688 175.900 0.053 0.000 1.188 72 Y CA 0.650 58.780 58.100 0.049 0.000 1.607 72 Y CB -1.489 37.011 38.460 0.066 0.000 1.496 72 Y HN 0.296 nan 8.280 nan 0.000 0.626 73 L N -0.171 121.098 121.223 0.077 0.000 2.431 73 L HA 0.356 4.696 4.340 0.000 0.000 0.266 73 L C 0.160 177.022 176.870 -0.014 0.000 0.978 73 L CA -1.171 53.679 54.840 0.016 0.000 0.822 73 L CB 2.110 44.105 42.059 -0.107 0.000 1.310 73 L HN -0.032 nan 8.230 nan 0.000 0.409 74 K N 4.104 124.503 120.400 -0.000 0.000 2.451 74 K HA 0.159 4.479 4.320 0.000 0.000 0.280 74 K C -2.160 174.431 176.600 -0.015 0.000 1.020 74 K CA -1.160 55.125 56.287 -0.004 0.000 1.008 74 K CB 0.647 33.151 32.500 0.006 0.000 0.917 74 K HN 0.207 nan 8.250 nan 0.000 0.478 75 P HA -0.047 nan 4.420 nan 0.000 0.264 75 P C -1.026 176.280 177.300 0.010 0.000 1.193 75 P CA 0.356 63.456 63.100 0.000 0.000 0.763 75 P CB 0.354 32.056 31.700 0.004 0.000 0.810 76 D N -0.618 119.795 120.400 0.022 0.000 2.708 76 D HA -0.167 4.473 4.640 0.000 0.000 0.236 76 D C -0.002 176.313 176.300 0.024 0.000 1.146 76 D CA 1.087 55.106 54.000 0.031 0.000 0.662 76 D CB -1.064 39.753 40.800 0.028 0.000 1.059 76 D HN 0.490 nan 8.370 nan 0.000 0.428 77 D N 0.439 120.849 120.400 0.016 0.000 2.401 77 D HA 0.051 4.691 4.640 0.000 0.000 0.254 77 D C 1.348 177.664 176.300 0.026 0.000 1.192 77 D CA 0.463 54.473 54.000 0.016 0.000 0.885 77 D CB 0.868 41.673 40.800 0.008 0.000 1.147 77 D HN 0.181 nan 8.370 nan 0.000 0.478 78 S N 3.760 119.476 115.700 0.026 0.000 2.489 78 S HA -0.048 4.422 4.470 0.000 0.000 0.228 78 S C 1.508 176.128 174.600 0.034 0.000 0.995 78 S CA 0.243 58.461 58.200 0.030 0.000 0.934 78 S CB 0.137 63.352 63.200 0.026 0.000 0.771 78 S HN 0.489 nan 8.310 nan 0.000 0.522 79 R N 0.692 121.213 120.500 0.035 0.000 2.240 79 R HA 0.227 4.568 4.340 0.000 0.000 0.203 79 R C -0.225 176.103 176.300 0.048 0.000 1.011 79 R CA 0.213 56.339 56.100 0.044 0.000 1.007 79 R CB -0.095 30.231 30.300 0.043 0.000 0.911 79 R HN 0.265 nan 8.270 nan 0.000 0.468 80 V N 2.286 122.221 119.914 0.036 0.000 2.387 80 V HA 0.034 4.154 4.120 0.000 0.000 0.260 80 V C 1.433 177.530 176.094 0.004 0.000 1.054 80 V CA 0.162 62.472 62.300 0.016 0.000 0.967 80 V CB 0.651 32.480 31.823 0.009 0.000 1.036 80 V HN 0.203 nan 8.190 nan 0.000 0.481 81 I N 3.608 124.144 120.570 -0.055 0.000 2.202 81 I HA 0.067 4.237 4.170 0.000 0.000 0.242 81 I C 1.172 177.211 176.117 -0.129 0.000 1.091 81 I CA 1.537 62.771 61.300 -0.110 0.000 1.368 81 I CB 0.075 37.940 38.000 -0.225 0.000 1.058 81 I HN 0.705 nan 8.210 nan 0.000 0.410 82 A N -0.490 122.228 122.820 -0.170 0.000 2.604 82 A HA 0.683 5.003 4.320 0.000 0.000 0.295 82 A C -1.378 176.237 177.584 0.053 0.000 1.067 82 A CA -0.447 51.549 52.037 -0.068 0.000 0.683 82 A CB 0.906 19.796 19.000 -0.184 0.000 1.281 82 A HN 0.486 nan 8.150 nan 0.000 0.407 83 H N -1.369 117.732 119.070 0.052 0.000 3.046 83 H HA 0.744 5.300 4.556 0.000 0.000 0.363 83 H C -0.168 175.245 175.328 0.142 0.000 1.203 83 H CA -0.084 56.013 56.048 0.081 0.000 1.169 83 H CB 0.909 30.650 29.762 -0.034 0.000 1.851 83 H HN 0.884 nan 8.280 nan 0.000 0.546 84 T N -0.476 114.200 114.554 0.202 0.000 2.754 84 T HA 0.283 4.634 4.350 0.000 0.000 0.286 84 T C 0.374 175.180 174.700 0.177 0.000 0.997 84 T CA -0.718 61.449 62.100 0.111 0.000 0.982 84 T CB 0.793 69.754 68.868 0.154 0.000 1.027 84 T HN 0.901 nan 8.240 nan 0.000 0.529 85 K N 0.428 120.896 120.400 0.113 0.000 2.140 85 K HA 0.388 4.709 4.320 0.000 0.000 0.237 85 K C -0.260 176.422 176.600 0.137 0.000 1.045 85 K CA -0.948 55.426 56.287 0.146 0.000 0.896 85 K CB 0.301 32.855 32.500 0.090 0.000 1.122 85 K HN 0.561 nan 8.250 nan 0.000 0.503 86 L N 2.614 123.909 121.223 0.121 0.000 2.313 86 L HA 0.252 4.592 4.340 0.000 0.000 0.282 86 L C 0.124 177.052 176.870 0.097 0.000 1.092 86 L CA -0.642 54.263 54.840 0.109 0.000 0.831 86 L CB 0.320 42.442 42.059 0.104 0.000 1.159 86 L HN 0.615 nan 8.230 nan 0.000 0.442 87 I N 0.944 121.582 120.570 0.114 0.000 2.460 87 I HA 0.695 4.865 4.170 0.000 0.000 0.298 87 I C 0.551 176.713 176.117 0.076 0.000 0.989 87 I CA -0.544 60.820 61.300 0.107 0.000 1.173 87 I CB 1.646 39.734 38.000 0.147 0.000 1.338 87 I HN 0.479 nan 8.210 nan 0.000 0.456 88 G N 3.299 112.128 108.800 0.048 0.000 2.563 88 G HA2 0.391 4.351 3.960 0.000 0.000 0.283 88 G HA3 0.391 4.351 3.960 0.000 0.000 0.283 88 G C -0.256 174.652 174.900 0.012 0.000 1.309 88 G CA -0.510 44.596 45.100 0.010 0.000 1.022 88 G HN 0.906 nan 8.290 nan 0.000 0.501 89 S N -1.379 114.320 115.700 -0.000 0.000 2.531 89 S HA 0.431 4.902 4.470 0.000 0.000 0.279 89 S C 1.288 175.932 174.600 0.072 0.000 1.305 89 S CA 0.377 58.616 58.200 0.065 0.000 1.058 89 S CB 0.984 64.219 63.200 0.058 0.000 0.899 89 S HN 2.325 nan 8.310 nan 0.000 0.493 90 G N 1.639 110.496 108.800 0.095 0.000 2.179 90 G HA2 -0.221 3.739 3.960 0.000 0.000 0.260 90 G HA3 -0.221 3.739 3.960 0.000 0.000 0.260 90 G C -0.141 174.795 174.900 0.060 0.000 0.977 90 G CA 0.369 45.508 45.100 0.064 0.000 0.641 90 G HN 0.782 nan 8.290 nan 0.000 0.533 91 E N -0.541 119.705 120.200 0.077 0.000 2.254 91 E HA 0.691 5.041 4.350 0.000 0.000 0.258 91 E C -0.474 176.176 176.600 0.083 0.000 1.033 91 E CA -0.629 55.812 56.400 0.068 0.000 0.893 91 E CB 1.826 31.565 29.700 0.065 0.000 1.204 91 E HN 0.095 nan 8.360 nan 0.000 0.425 92 K N 0.783 121.222 120.400 0.065 0.000 2.523 92 K HA 0.380 4.700 4.320 0.000 0.000 0.257 92 K C -2.213 174.413 176.600 0.043 0.000 0.932 92 K CA -0.636 55.685 56.287 0.056 0.000 0.812 92 K CB 2.083 34.600 32.500 0.029 0.000 1.326 92 K HN 0.701 nan 8.250 nan 0.000 0.433 93 D N -0.174 120.248 120.400 0.037 0.000 2.609 93 D HA 0.581 5.221 4.640 0.000 0.000 0.239 93 D C -1.323 174.964 176.300 -0.021 0.000 1.229 93 D CA -0.099 53.910 54.000 0.016 0.000 0.808 93 D CB 2.467 43.291 40.800 0.040 0.000 1.448 93 D HN 0.431 nan 8.370 nan 0.000 0.433 94 S N 0.181 115.857 115.700 -0.041 0.000 2.542 94 S HA 0.721 5.191 4.470 0.000 0.000 0.293 94 S C -1.496 173.065 174.600 -0.065 0.000 1.089 94 S CA -0.704 57.447 58.200 -0.082 0.000 0.961 94 S CB 1.910 65.050 63.200 -0.099 0.000 1.062 94 S HN 0.365 nan 8.310 nan 0.000 0.483 95 V N 2.733 122.601 119.914 -0.076 0.000 2.638 95 V HA 0.712 4.832 4.120 0.000 0.000 0.306 95 V C -0.971 175.136 176.094 0.021 0.000 1.052 95 V CA -0.032 62.267 62.300 -0.002 0.000 0.885 95 V CB 1.971 33.839 31.823 0.074 0.000 0.999 95 V HN 0.930 nan 8.190 nan 0.000 0.424 96 T N 7.944 122.518 114.554 0.032 0.000 2.829 96 T HA 0.765 5.115 4.350 0.000 0.000 0.280 96 T C -0.875 173.895 174.700 0.117 0.000 0.999 96 T CA -0.134 61.953 62.100 -0.020 0.000 0.983 96 T CB 1.075 69.883 68.868 -0.100 0.000 0.968 96 T HN 0.706 nan 8.240 nan 0.000 0.446 97 F N -0.348 119.618 119.950 0.026 0.000 2.613 97 F HA 0.666 5.193 4.527 0.000 0.000 0.310 97 F C -0.678 175.147 175.800 0.042 0.000 1.085 97 F CA -1.420 56.604 58.000 0.039 0.000 0.945 97 F CB 1.027 40.066 39.000 0.065 0.000 1.298 97 F HN 0.261 nan 8.300 nan 0.000 0.455 98 D N 1.715 122.231 120.400 0.193 0.000 2.343 98 D HA 0.159 4.800 4.640 0.000 0.000 0.255 98 D C 1.057 177.456 176.300 0.166 0.000 1.187 98 D CA 0.095 54.153 54.000 0.097 0.000 0.875 98 D CB 1.890 42.741 40.800 0.086 0.000 1.136 98 D HN 0.490 nan 8.370 nan 0.000 0.469 99 V N 3.340 123.286 119.914 0.054 0.000 2.913 99 V HA -0.201 3.919 4.120 0.000 0.000 0.260 99 V C 2.399 178.539 176.094 0.076 0.000 1.098 99 V CA 1.589 63.937 62.300 0.079 0.000 1.121 99 V CB -0.730 31.092 31.823 -0.001 0.000 0.714 99 V HN 0.641 nan 8.190 nan 0.000 0.487 100 S N 0.342 116.080 115.700 0.064 0.000 2.399 100 S HA -0.224 4.246 4.470 0.000 0.000 0.231 100 S C 1.859 176.498 174.600 0.065 0.000 1.022 100 S CA 1.052 59.285 58.200 0.056 0.000 0.983 100 S CB -0.378 62.849 63.200 0.045 0.000 0.803 100 S HN 0.422 nan 8.310 nan 0.000 0.480 101 K N 1.185 121.632 120.400 0.077 0.000 2.442 101 K HA 0.320 4.640 4.320 0.000 0.000 0.198 101 K C 0.694 177.323 176.600 0.048 0.000 1.042 101 K CA 0.231 56.557 56.287 0.065 0.000 0.958 101 K CB -0.620 31.919 32.500 0.064 0.000 0.766 101 K HN 0.521 nan 8.250 nan 0.000 0.474 102 L N -0.399 120.839 121.223 0.025 0.000 2.488 102 L HA 0.257 4.598 4.340 0.000 0.000 0.249 102 L C 0.464 177.421 176.870 0.145 0.000 1.151 102 L CA -0.746 54.094 54.840 -0.000 0.000 0.806 102 L CB 1.017 42.996 42.059 -0.135 0.000 1.261 102 L HN -0.267 nan 8.230 nan 0.000 0.484 107 Q N 1.622 121.282 119.800 -0.233 0.000 2.835 107 Q HA 0.170 4.510 4.340 0.000 0.000 0.235 107 Q C -1.333 174.579 176.000 -0.146 0.000 1.313 107 Q CA -0.234 55.504 55.803 -0.108 0.000 1.053 107 Q CB -0.162 28.526 28.738 -0.083 0.000 1.443 107 Q HN 0.178 nan 8.270 nan 0.000 0.576 108 Y N 0.866 121.176 120.300 0.016 0.000 2.298 108 Y HA 0.264 4.814 4.550 0.000 0.000 0.329 108 Y C 0.742 176.653 175.900 0.020 0.000 1.293 108 Y CA -0.221 57.888 58.100 0.016 0.000 1.388 108 Y CB 0.791 39.262 38.460 0.019 0.000 1.309 108 Y HN 0.344 nan 8.280 nan 0.000 0.544 109 M N 2.966 122.680 119.600 0.189 0.000 2.465 109 M HA 0.332 4.812 4.480 0.000 0.000 0.316 109 M C -1.114 175.263 176.300 0.130 0.000 1.121 109 M CA -0.846 54.509 55.300 0.092 0.000 0.934 109 M CB 1.410 34.034 32.600 0.040 0.000 1.692 109 M HN 0.608 nan 8.290 nan 0.000 0.444 110 F N 2.004 121.932 119.950 -0.035 0.000 2.546 110 F HA 0.963 5.491 4.527 0.001 0.000 0.320 110 F C -1.326 174.411 175.800 -0.105 0.000 1.076 110 F CA -1.377 56.402 58.000 -0.368 0.000 0.928 110 F CB 1.330 39.905 39.000 -0.708 0.000 1.189 110 F HN 0.541 nan 8.300 nan 0.000 0.465 111 F N 0.486 120.352 119.950 -0.141 0.000 2.741 111 F HA 0.599 5.126 4.527 0.000 0.000 0.313 111 F C -1.596 174.296 175.800 0.152 0.000 1.153 111 F CA -1.804 56.234 58.000 0.062 0.000 0.931 111 F CB 0.612 39.603 39.000 -0.016 0.000 1.335 111 F HN 0.858 nan 8.300 nan 0.000 0.460 112 C N 1.825 121.389 119.300 0.441 0.000 2.330 112 C HA 0.806 5.267 4.460 0.000 0.000 0.344 112 C C 1.184 176.358 174.990 0.306 0.000 1.273 112 C CA 0.397 59.555 59.018 0.235 0.000 1.879 112 C CB 0.143 28.000 27.740 0.195 0.000 2.376 112 C HN 1.078 nan 8.230 nan 0.000 0.534 113 A N 3.852 126.798 122.820 0.210 0.000 2.238 113 A HA 0.425 4.745 4.320 0.000 0.000 0.210 113 A C 1.837 179.457 177.584 0.061 0.000 1.179 113 A CA 1.021 53.240 52.037 0.304 0.000 0.827 113 A CB -0.211 18.963 19.000 0.290 0.000 0.856 113 A HN 1.289 nan 8.150 nan 0.000 0.488 114 A N -0.403 122.347 122.820 -0.117 0.000 2.030 114 A HA 0.587 4.907 4.320 0.000 0.000 0.215 114 A C 1.333 178.539 177.584 -0.630 0.000 1.164 114 A CA 0.907 52.643 52.037 -0.501 0.000 0.697 114 A CB -0.271 18.638 19.000 -0.151 0.000 0.827 114 A HN 0.926 nan 8.150 nan 0.000 0.457 115 A N 0.575 123.239 122.820 -0.259 0.000 2.280 115 A HA 0.593 4.914 4.320 0.000 0.000 0.320 115 A C -0.574 177.005 177.584 -0.008 0.000 1.366 115 A CA -0.454 51.482 52.037 -0.169 0.000 0.938 115 A CB -0.229 18.747 19.000 -0.041 0.000 1.157 115 A HN 0.623 nan 8.150 nan 0.000 0.536 116 H N 0.889 119.886 119.070 -0.122 0.000 2.533 116 H HA 0.709 5.265 4.556 -0.000 0.000 0.343 116 H C 0.327 175.620 175.328 -0.058 0.000 1.160 116 H CA -0.387 55.609 56.048 -0.086 0.000 1.218 116 H CB 1.985 31.692 29.762 -0.092 0.000 1.566 116 H HN 0.824 nan 8.280 nan 0.000 0.522 117 A N 1.111 123.979 122.820 0.080 0.000 2.435 117 A HA 0.701 5.021 4.320 0.000 0.000 0.296 117 A C -0.767 176.815 177.584 -0.004 0.000 1.147 117 A CA -0.594 51.458 52.037 0.023 0.000 0.775 117 A CB 0.972 19.974 19.000 0.004 0.000 1.340 117 A HN 0.775 nan 8.150 nan 0.000 0.427 118 A N 0.051 122.866 122.820 -0.009 0.000 2.491 118 A HA 0.509 4.830 4.320 0.000 0.000 0.261 118 A C 1.246 178.807 177.584 -0.037 0.000 1.101 118 A CA 0.394 52.419 52.037 -0.020 0.000 0.772 118 A CB -0.253 18.740 19.000 -0.013 0.000 1.043 118 A HN 1.999 nan 8.150 nan 0.000 0.501 119 A N 3.590 126.379 122.820 -0.053 0.000 1.898 119 A HA 0.114 4.434 4.320 0.000 0.000 0.216 119 A C 1.078 178.633 177.584 -0.049 0.000 1.181 119 A CA 1.016 53.015 52.037 -0.065 0.000 0.620 119 A CB -0.225 18.726 19.000 -0.081 0.000 0.819 119 A HN 0.791 nan 8.150 nan 0.000 0.442 120 M N 0.496 120.072 119.600 -0.039 0.000 2.167 120 M HA 0.473 4.953 4.480 0.000 0.000 0.333 120 M C -0.983 175.303 176.300 -0.024 0.000 1.030 120 M CA -0.573 54.709 55.300 -0.031 0.000 0.963 120 M CB 1.958 34.541 32.600 -0.028 0.000 1.589 120 M HN 0.329 nan 8.290 nan 0.000 0.431 121 K N 1.251 121.638 120.400 -0.022 0.000 2.533 121 K HA 0.996 5.317 4.320 0.000 0.000 0.284 121 K C -0.809 175.782 176.600 -0.015 0.000 1.025 121 K CA -0.910 55.367 56.287 -0.017 0.000 0.900 121 K CB 1.104 33.595 32.500 -0.015 0.000 1.519 121 K HN 0.677 nan 8.250 nan 0.000 0.432 122 G N -0.704 108.088 108.800 -0.012 0.000 2.619 122 G HA2 0.599 4.559 3.960 0.000 0.000 0.305 122 G HA3 0.599 4.559 3.960 0.000 0.000 0.305 122 G C -1.468 173.427 174.900 -0.008 0.000 1.330 122 G CA -0.396 44.697 45.100 -0.011 0.000 0.789 122 G HN 0.985 nan 8.290 nan 0.000 0.487 123 T N -1.778 112.771 114.554 -0.007 0.000 2.888 123 T HA 0.760 5.110 4.350 0.000 0.000 0.284 123 T C -0.692 174.005 174.700 -0.005 0.000 1.017 123 T CA -0.676 61.420 62.100 -0.006 0.000 1.022 123 T CB 1.998 70.862 68.868 -0.005 0.000 1.013 123 T HN 0.833 nan 8.240 nan 0.000 0.465 124 L N 1.852 123.073 121.223 -0.004 0.000 2.438 124 L HA 0.756 5.096 4.340 0.000 0.000 0.270 124 L C -0.722 176.146 176.870 -0.003 0.000 0.972 124 L CA -0.213 54.625 54.840 -0.004 0.000 0.831 124 L CB 2.223 44.280 42.059 -0.004 0.000 1.273 124 L HN 1.089 nan 8.230 nan 0.000 0.405 125 T N 4.397 118.949 114.554 -0.003 0.000 2.900 125 T HA 0.509 4.859 4.350 0.000 0.000 0.303 125 T C -1.153 173.545 174.700 -0.002 0.000 1.142 125 T CA -0.550 61.549 62.100 -0.002 0.000 1.007 125 T CB 1.477 70.344 68.868 -0.002 0.000 1.156 125 T HN 0.693 nan 8.240 nan 0.000 0.490 126 L N 0.000 121.222 121.223 -0.002 0.000 2.949 126 L HA 0.000 4.340 4.340 0.000 0.000 0.249 126 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 126 L CB 0.000 42.058 42.059 -0.001 0.000 0.961 126 L HN 0.000 nan 8.230 nan 0.000 0.502