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 2cwj_1_A DATA FIRST_RESID 4 DATA SEQUENCE APKPVGPYSQ AVESGCFMFV SGQIPINPET GALEEGGFKE SAKRALDNLK DATA SEQUENCE AIVEGAGYSM DDIVKVTVYI TDISRFSEFN EVYREYFNRP YPARAVVGVA DATA SEQUENCE ALPLGAPLEV EAVLYT 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.597 177.584 0.022 0.000 1.274 4 A CA 0.000 52.049 52.037 0.020 0.000 0.836 4 A CB 0.000 19.010 19.000 0.017 0.000 0.831 5 P HA 0.184 nan 4.420 nan 0.000 0.262 5 P C -0.843 176.475 177.300 0.030 0.000 1.182 5 P CA 0.581 63.705 63.100 0.040 0.000 0.761 5 P CB 0.281 32.015 31.700 0.057 0.000 0.795 6 K N 4.925 125.341 120.400 0.026 0.000 2.521 6 K HA 0.281 4.601 4.320 -0.000 0.000 0.248 6 K C -2.241 174.346 176.600 -0.022 0.000 0.978 6 K CA -1.998 54.285 56.287 -0.006 0.000 0.947 6 K CB 1.143 33.636 32.500 -0.012 0.000 1.165 6 K HN 0.388 nan 8.250 nan 0.000 0.445 7 P HA -0.159 nan 4.420 nan 0.000 0.263 7 P C -0.524 176.592 177.300 -0.308 0.000 1.162 7 P CA 0.026 62.912 63.100 -0.357 0.000 0.758 7 P CB 0.771 32.007 31.700 -0.774 0.000 0.773 8 V N 3.086 122.968 119.914 -0.053 0.000 2.380 8 V HA 0.667 4.787 4.120 -0.000 0.000 0.286 8 V C 0.399 176.646 176.094 0.256 0.000 1.015 8 V CA 1.024 63.382 62.300 0.096 0.000 0.834 8 V CB 0.519 32.429 31.823 0.144 0.000 1.009 8 V HN 1.102 nan 8.190 nan 0.000 0.428 9 G N 7.500 116.341 108.800 0.068 0.000 2.254 9 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.193 9 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.193 9 G C -2.563 172.380 174.900 0.070 0.000 1.233 9 G CA 0.085 45.260 45.100 0.125 0.000 1.290 9 G HN 0.701 nan 8.290 nan 0.000 0.517 10 P HA 0.498 nan 4.420 nan 0.000 0.269 10 P C -1.172 176.230 177.300 0.170 0.000 1.857 10 P CA -0.175 62.984 63.100 0.100 0.000 1.213 10 P CB -0.351 31.396 31.700 0.079 0.000 1.702 11 Y N -2.982 117.319 120.300 0.001 0.000 2.615 11 Y HA 0.775 5.325 4.550 -0.000 0.000 0.341 11 Y C -0.864 175.044 175.900 0.014 0.000 1.089 11 Y CA -1.367 56.736 58.100 0.006 0.000 1.049 11 Y CB 0.769 39.232 38.460 0.005 0.000 1.296 11 Y HN -0.310 nan 8.280 nan 0.000 0.470 12 S N 1.485 117.260 115.700 0.126 0.000 2.451 12 S HA 0.231 4.701 4.470 -0.000 0.000 0.301 12 S C -0.078 174.653 174.600 0.219 0.000 1.116 12 S CA -0.929 57.299 58.200 0.046 0.000 1.093 12 S CB 1.480 64.718 63.200 0.064 0.000 1.017 12 S HN 0.764 nan 8.310 nan 0.000 0.482 13 Q N 1.234 121.124 119.800 0.149 0.000 2.344 13 Q HA 0.356 4.696 4.340 -0.000 0.000 0.212 13 Q C 0.093 176.184 176.000 0.152 0.000 0.943 13 Q CA -0.071 55.869 55.803 0.228 0.000 0.955 13 Q CB -0.046 28.797 28.738 0.176 0.000 1.000 13 Q HN 0.738 nan 8.270 nan 0.000 0.488 14 A N -0.388 122.515 122.820 0.138 0.000 2.611 14 A HA 0.379 4.699 4.320 -0.000 0.000 0.302 14 A C -1.425 176.223 177.584 0.107 0.000 0.947 14 A CA -0.701 51.405 52.037 0.114 0.000 0.697 14 A CB 0.389 19.429 19.000 0.066 0.000 1.247 14 A HN 0.249 nan 8.150 nan 0.000 0.403 15 V N -0.804 119.187 119.914 0.128 0.000 2.668 15 V HA 0.857 4.977 4.120 -0.000 0.000 0.304 15 V C -0.395 175.746 176.094 0.078 0.000 1.071 15 V CA -0.404 61.970 62.300 0.124 0.000 0.894 15 V CB 1.686 33.624 31.823 0.192 0.000 1.008 15 V HN 1.321 nan 8.190 nan 0.000 0.425 16 E N 3.172 123.393 120.200 0.034 0.000 1.972 16 E HA 0.396 4.746 4.350 -0.000 0.000 0.292 16 E C -0.172 176.432 176.600 0.007 0.000 1.193 16 E CA 0.495 56.888 56.400 -0.011 0.000 1.228 16 E CB 0.030 29.719 29.700 -0.018 0.000 1.167 16 E HN 0.891 nan 8.360 nan 0.000 0.479 17 S N 2.746 118.460 115.700 0.023 0.000 2.478 17 S HA 0.736 5.206 4.470 -0.000 0.000 0.312 17 S C 0.245 174.835 174.600 -0.017 0.000 1.094 17 S CA 0.178 58.410 58.200 0.054 0.000 1.081 17 S CB 0.571 63.876 63.200 0.175 0.000 1.007 17 S HN 0.879 nan 8.310 nan 0.000 0.475 18 G N 2.882 111.648 108.800 -0.057 0.000 2.641 18 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.254 18 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.254 18 G C 0.587 175.316 174.900 -0.284 0.000 1.315 18 G CA -0.106 44.891 45.100 -0.172 0.000 0.907 18 G HN 0.975 nan 8.290 nan 0.000 0.572 19 C N 1.110 120.092 119.300 -0.531 0.000 2.379 19 C HA 0.570 5.030 4.460 -0.000 0.000 0.346 19 C C -0.130 174.574 174.990 -0.478 0.000 1.305 19 C CA -0.153 58.596 59.018 -0.448 0.000 1.657 19 C CB -2.767 24.746 27.740 -0.377 0.000 1.739 19 C HN 0.366 nan 8.230 nan 0.000 0.594 20 F N -0.377 119.464 119.950 -0.182 0.000 2.603 20 F HA 0.644 5.171 4.527 -0.000 0.000 0.317 20 F C 0.024 175.516 175.800 -0.512 0.000 1.066 20 F CA -1.654 56.124 58.000 -0.370 0.000 0.941 20 F CB 0.712 39.376 39.000 -0.560 0.000 1.291 20 F HN -0.277 nan 8.300 nan 0.000 0.472 21 M N 2.557 121.954 119.600 -0.339 0.000 2.053 21 M HA 0.327 4.807 4.480 -0.000 0.000 0.297 21 M C -1.645 174.496 176.300 -0.265 0.000 0.921 21 M CA -0.418 54.690 55.300 -0.320 0.000 0.918 21 M CB 1.178 33.582 32.600 -0.326 0.000 1.499 21 M HN 0.363 nan 8.290 nan 0.000 0.422 22 F N 2.593 122.561 119.950 0.031 0.000 2.410 22 F HA 0.467 4.994 4.527 -0.000 0.000 0.348 22 F C 0.500 176.318 175.800 0.031 0.000 1.106 22 F CA -0.630 57.387 58.000 0.028 0.000 1.163 22 F CB 0.725 39.749 39.000 0.041 0.000 1.129 22 F HN 0.141 nan 8.300 nan 0.000 0.516 23 V N 2.855 122.901 119.914 0.221 0.000 2.409 23 V HA 0.295 4.415 4.120 -0.000 0.000 0.291 23 V C -0.094 176.075 176.094 0.125 0.000 1.020 23 V CA -1.020 61.368 62.300 0.148 0.000 0.848 23 V CB 1.521 33.407 31.823 0.105 0.000 0.990 23 V HN 0.787 nan 8.190 nan 0.000 0.430 24 S N 3.142 118.920 115.700 0.130 0.000 2.560 24 S HA 0.241 4.711 4.470 -0.000 0.000 0.284 24 S C 0.958 175.567 174.600 0.014 0.000 1.327 24 S CA 0.080 58.303 58.200 0.038 0.000 1.055 24 S CB 0.832 64.049 63.200 0.029 0.000 0.868 24 S HN 1.119 nan 8.310 nan 0.000 0.506 25 G N 3.122 111.910 108.800 -0.020 0.000 2.192 25 G HA2 0.067 4.027 3.960 -0.000 0.000 0.258 25 G HA3 0.067 4.027 3.960 -0.000 0.000 0.258 25 G C 0.101 174.998 174.900 -0.005 0.000 1.185 25 G CA -0.285 44.828 45.100 0.022 0.000 0.976 25 G HN 0.518 nan 8.290 nan 0.000 0.446 26 Q N 0.381 120.196 119.800 0.026 0.000 2.417 26 Q HA 0.309 4.649 4.340 -0.000 0.000 0.241 26 Q C 0.346 176.359 176.000 0.021 0.000 1.008 26 Q CA -0.165 55.660 55.803 0.036 0.000 0.901 26 Q CB 1.553 30.319 28.738 0.046 0.000 1.259 26 Q HN 0.367 nan 8.270 nan 0.000 0.489 27 I N 3.388 123.979 120.570 0.034 0.000 2.530 27 I HA 0.207 4.377 4.170 -0.000 0.000 0.297 27 I C -2.003 174.131 176.117 0.028 0.000 1.011 27 I CA -2.336 58.979 61.300 0.025 0.000 1.107 27 I CB 2.050 40.069 38.000 0.031 0.000 1.285 27 I HN 0.347 nan 8.210 nan 0.000 0.436 28 P HA 0.112 nan 4.420 nan 0.000 0.249 28 P C -0.294 177.020 177.300 0.024 0.000 1.686 28 P CA 0.172 63.286 63.100 0.023 0.000 0.873 28 P CB -0.819 30.892 31.700 0.018 0.000 1.828 29 I N -2.242 118.345 120.570 0.029 0.000 2.331 29 I HA 0.345 4.514 4.170 -0.000 0.000 0.292 29 I C 0.538 176.671 176.117 0.027 0.000 0.998 29 I CA -1.215 60.101 61.300 0.027 0.000 1.267 29 I CB 0.384 38.402 38.000 0.031 0.000 1.386 29 I HN -0.233 nan 8.210 nan 0.000 0.476 30 N N 9.119 127.831 118.700 0.021 0.000 2.396 30 N HA 0.045 4.785 4.740 -0.000 0.000 0.287 30 N C -1.178 174.345 175.510 0.021 0.000 1.316 30 N CA -1.154 51.909 53.050 0.020 0.000 0.972 30 N CB 0.526 39.022 38.487 0.015 0.000 1.341 30 N HN 0.478 nan 8.380 nan 0.000 0.487 31 P HA -0.260 nan 4.420 nan 0.000 0.220 31 P C -0.107 177.203 177.300 0.017 0.000 1.155 31 P CA 1.723 64.837 63.100 0.023 0.000 0.880 31 P CB 0.164 31.879 31.700 0.025 0.000 0.790 32 E N -1.249 118.960 120.200 0.014 0.000 2.463 32 E HA 0.062 4.412 4.350 -0.000 0.000 0.191 32 E C 0.316 176.921 176.600 0.009 0.000 1.083 32 E CA 0.350 56.757 56.400 0.010 0.000 0.872 32 E CB -0.260 29.445 29.700 0.009 0.000 0.966 32 E HN 0.274 nan 8.360 nan 0.000 0.491 33 T N -0.532 114.028 114.554 0.010 0.000 3.488 33 T HA 0.123 4.473 4.350 -0.000 0.000 0.312 33 T C 0.865 175.570 174.700 0.009 0.000 0.931 33 T CA -0.048 62.057 62.100 0.008 0.000 0.982 33 T CB 1.043 69.915 68.868 0.007 0.000 1.198 33 T HN 0.283 nan 8.240 nan 0.000 0.545 34 G N 2.193 111.000 108.800 0.012 0.000 2.379 34 G HA2 0.044 4.004 3.960 -0.000 0.000 0.281 34 G HA3 0.044 4.004 3.960 -0.000 0.000 0.281 34 G C 0.183 175.091 174.900 0.013 0.000 0.855 34 G CA 0.620 45.729 45.100 0.014 0.000 1.105 34 G HN 0.965 nan 8.290 nan 0.000 0.482 35 A N -0.150 122.678 122.820 0.012 0.000 2.556 35 A HA 0.792 5.112 4.320 -0.000 0.000 0.294 35 A C 0.190 177.780 177.584 0.009 0.000 1.091 35 A CA -0.895 51.147 52.037 0.009 0.000 0.704 35 A CB 1.142 20.145 19.000 0.005 0.000 1.300 35 A HN 0.536 nan 8.150 nan 0.000 0.406 36 L N 1.310 122.537 121.223 0.006 0.000 2.479 36 L HA 0.166 4.506 4.340 -0.000 0.000 0.270 36 L C 0.640 177.511 176.870 0.002 0.000 1.236 36 L CA -0.521 54.323 54.840 0.006 0.000 0.823 36 L CB 0.182 42.243 42.059 0.002 0.000 1.098 36 L HN 0.673 nan 8.230 nan 0.000 0.500 37 E N 0.811 121.013 120.200 0.003 0.000 2.392 37 E HA 0.106 4.456 4.350 -0.000 0.000 0.256 37 E C -0.437 176.152 176.600 -0.018 0.000 1.145 37 E CA -0.278 56.122 56.400 0.000 0.000 0.929 37 E CB 0.579 30.286 29.700 0.011 0.000 0.998 37 E HN 0.277 nan 8.360 nan 0.000 0.442 38 E N -0.428 119.757 120.200 -0.024 0.000 2.175 38 E HA 0.485 4.834 4.350 -0.000 0.000 0.278 38 E C 0.374 176.926 176.600 -0.080 0.000 0.969 38 E CA -0.178 56.192 56.400 -0.049 0.000 0.796 38 E CB 1.441 31.118 29.700 -0.039 0.000 1.104 38 E HN 0.645 nan 8.360 nan 0.000 0.395 39 G N 2.271 110.985 108.800 -0.144 0.000 4.020 39 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.195 39 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.195 39 G C 0.739 175.355 174.900 -0.472 0.000 1.819 39 G CA 0.399 45.344 45.100 -0.259 0.000 1.109 39 G HN 1.125 nan 8.290 nan 0.000 0.385 40 G N -0.391 108.210 108.800 -0.332 0.000 2.391 40 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.204 40 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.204 40 G C 0.986 175.883 174.900 -0.004 0.000 1.012 40 G CA 0.708 45.637 45.100 -0.285 0.000 0.651 40 G HN 1.106 nan 8.290 nan 0.000 0.494 41 F N 0.517 120.491 119.950 0.040 0.000 2.414 41 F HA 0.434 4.961 4.527 -0.000 0.000 0.215 41 F C 2.367 178.209 175.800 0.070 0.000 1.071 41 F CA 0.440 58.471 58.000 0.052 0.000 1.042 41 F CB -0.358 38.675 39.000 0.055 0.000 1.308 41 F HN 0.025 nan 8.300 nan 0.000 0.639 42 K N 0.833 121.424 120.400 0.317 0.000 2.057 42 K HA -0.145 4.175 4.320 -0.000 0.000 0.206 42 K C 1.636 178.327 176.600 0.152 0.000 1.050 42 K CA 1.713 58.131 56.287 0.218 0.000 0.935 42 K CB -0.145 32.476 32.500 0.202 0.000 0.715 42 K HN 0.246 nan 8.250 nan 0.000 0.439 43 E N 0.787 121.047 120.200 0.101 0.000 2.055 43 E HA -0.231 4.119 4.350 -0.000 0.000 0.209 43 E C 2.075 178.718 176.600 0.071 0.000 1.036 43 E CA 2.354 58.793 56.400 0.064 0.000 0.849 43 E CB -0.445 29.261 29.700 0.009 0.000 0.767 43 E HN 0.197 nan 8.360 nan 0.000 0.461 44 S N 0.315 116.047 115.700 0.054 0.000 2.365 44 S HA -0.264 4.206 4.470 -0.000 0.000 0.221 44 S C 2.103 176.742 174.600 0.064 0.000 1.037 44 S CA 1.305 59.534 58.200 0.048 0.000 1.060 44 S CB -0.737 62.486 63.200 0.038 0.000 0.974 44 S HN 0.471 nan 8.310 nan 0.000 0.427 45 A N 0.959 123.834 122.820 0.092 0.000 2.139 45 A HA -0.184 4.136 4.320 -0.000 0.000 0.221 45 A C 1.979 179.638 177.584 0.125 0.000 1.159 45 A CA 1.826 53.931 52.037 0.113 0.000 0.662 45 A CB -0.442 18.678 19.000 0.201 0.000 0.796 45 A HN 0.497 nan 8.150 nan 0.000 0.463 46 K N -0.957 119.521 120.400 0.128 0.000 2.063 46 K HA -0.031 4.289 4.320 -0.000 0.000 0.204 46 K C 2.327 179.014 176.600 0.144 0.000 1.039 46 K CA 0.846 57.232 56.287 0.165 0.000 0.957 46 K CB -0.132 32.479 32.500 0.184 0.000 0.764 46 K HN 0.309 nan 8.250 nan 0.000 0.447 47 R N 0.976 121.542 120.500 0.110 0.000 2.073 47 R HA -0.050 4.290 4.340 -0.000 0.000 0.234 47 R C 1.988 178.324 176.300 0.060 0.000 1.134 47 R CA 1.861 58.016 56.100 0.092 0.000 0.952 47 R CB -0.749 29.590 30.300 0.065 0.000 0.850 47 R HN 0.283 nan 8.270 nan 0.000 0.433 48 A N 0.542 123.382 122.820 0.033 0.000 1.971 48 A HA -0.217 4.103 4.320 -0.000 0.000 0.222 48 A C 2.238 179.812 177.584 -0.017 0.000 1.182 48 A CA 1.894 53.936 52.037 0.009 0.000 0.649 48 A CB -0.730 18.266 19.000 -0.007 0.000 0.818 48 A HN 0.423 nan 8.150 nan 0.000 0.458 49 L N -0.794 120.384 121.223 -0.075 0.000 2.068 49 L HA -0.127 4.213 4.340 -0.000 0.000 0.204 49 L C 2.231 179.076 176.870 -0.042 0.000 1.076 49 L CA 1.466 56.177 54.840 -0.216 0.000 0.753 49 L CB -0.437 41.190 42.059 -0.720 0.000 0.910 49 L HN 0.383 nan 8.230 nan 0.000 0.439 50 D N -0.114 120.377 120.400 0.151 0.000 2.106 50 D HA -0.239 4.401 4.640 -0.000 0.000 0.191 50 D C 1.707 178.077 176.300 0.117 0.000 0.997 50 D CA 1.455 55.609 54.000 0.257 0.000 0.834 50 D CB -0.472 40.455 40.800 0.212 0.000 0.956 50 D HN 0.235 nan 8.370 nan 0.000 0.448 51 N N 0.272 119.019 118.700 0.078 0.000 2.242 51 N HA -0.174 4.566 4.740 -0.000 0.000 0.191 51 N C 1.563 177.106 175.510 0.056 0.000 1.005 51 N CA 0.527 53.612 53.050 0.058 0.000 0.877 51 N CB -0.200 38.316 38.487 0.047 0.000 0.983 51 N HN 0.177 nan 8.380 nan 0.000 0.439 52 L N 0.693 121.946 121.223 0.051 0.000 2.189 52 L HA 0.126 4.466 4.340 -0.000 0.000 0.199 52 L C 1.890 178.795 176.870 0.058 0.000 1.074 52 L CA 1.386 56.257 54.840 0.051 0.000 0.783 52 L CB -0.737 41.344 42.059 0.038 0.000 0.955 52 L HN -0.067 nan 8.230 nan 0.000 0.460 53 K N -0.264 120.177 120.400 0.069 0.000 2.277 53 K HA -0.305 4.015 4.320 -0.000 0.000 0.206 53 K C 1.689 178.315 176.600 0.043 0.000 1.044 53 K CA 1.627 57.952 56.287 0.064 0.000 0.932 53 K CB -0.195 32.390 32.500 0.141 0.000 0.726 53 K HN 0.560 nan 8.250 nan 0.000 0.473 54 A N 0.904 123.755 122.820 0.051 0.000 1.823 54 A HA -0.096 4.224 4.320 -0.000 0.000 0.214 54 A C 1.927 179.536 177.584 0.042 0.000 1.225 54 A CA 1.349 53.411 52.037 0.041 0.000 0.604 54 A CB -0.625 18.400 19.000 0.041 0.000 0.878 54 A HN 0.220 nan 8.150 nan 0.000 0.450 55 I N 0.339 120.937 120.570 0.048 0.000 2.185 55 I HA -0.263 3.907 4.170 -0.000 0.000 0.246 55 I C 2.422 178.570 176.117 0.052 0.000 1.088 55 I CA 1.346 62.674 61.300 0.048 0.000 1.347 55 I CB -0.728 37.305 38.000 0.055 0.000 1.041 55 I HN 0.156 nan 8.210 nan 0.000 0.415 56 V N 0.478 120.432 119.914 0.067 0.000 2.250 56 V HA -0.365 3.755 4.120 -0.000 0.000 0.250 56 V C 2.381 178.549 176.094 0.123 0.000 1.060 56 V CA 2.387 64.749 62.300 0.104 0.000 1.030 56 V CB -0.925 30.970 31.823 0.120 0.000 0.643 56 V HN 0.519 nan 8.190 nan 0.000 0.445 57 E N 0.198 120.445 120.200 0.078 0.000 2.150 57 E HA -0.088 4.262 4.350 -0.000 0.000 0.193 57 E C 2.308 178.939 176.600 0.052 0.000 0.985 57 E CA 0.932 57.367 56.400 0.058 0.000 0.814 57 E CB -0.527 29.186 29.700 0.022 0.000 0.752 57 E HN 0.668 nan 8.360 nan 0.000 0.466 58 G N 2.366 111.192 108.800 0.043 0.000 2.721 58 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.218 58 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.218 58 G C 1.142 176.063 174.900 0.034 0.000 1.265 58 G CA 0.899 46.017 45.100 0.032 0.000 0.796 58 G HN 0.373 nan 8.290 nan 0.000 0.620 59 A N 1.108 123.949 122.820 0.035 0.000 3.065 59 A HA 0.508 4.828 4.320 -0.000 0.000 0.262 59 A C 1.411 179.039 177.584 0.072 0.000 1.901 59 A CA 0.634 52.688 52.037 0.029 0.000 1.475 59 A CB -1.336 17.657 19.000 -0.012 0.000 0.984 59 A HN 1.752 nan 8.150 nan 0.000 0.618 60 G N 0.209 109.049 108.800 0.066 0.000 2.310 60 G HA2 -0.160 3.799 3.960 -0.000 0.000 0.235 60 G HA3 -0.160 3.799 3.960 -0.000 0.000 0.235 60 G C -0.447 174.550 174.900 0.162 0.000 0.339 60 G CA 1.067 46.212 45.100 0.075 0.000 1.058 60 G HN 1.242 nan 8.290 nan 0.000 0.460 61 Y N 1.379 121.653 120.300 -0.044 0.000 2.333 61 Y HA 0.435 4.985 4.550 -0.000 0.000 0.319 61 Y C 0.077 175.940 175.900 -0.060 0.000 1.200 61 Y CA -0.840 57.223 58.100 -0.061 0.000 1.084 61 Y CB 1.119 39.539 38.460 -0.066 0.000 1.268 61 Y HN 0.469 nan 8.280 nan 0.000 0.422 62 S N 6.483 121.821 115.700 -0.604 0.000 2.549 62 S HA 0.206 4.676 4.470 -0.000 0.000 0.279 62 S C 1.318 175.616 174.600 -0.503 0.000 1.321 62 S CA -0.470 57.469 58.200 -0.435 0.000 1.054 62 S CB 0.946 63.928 63.200 -0.363 0.000 0.899 62 S HN 0.863 nan 8.310 nan 0.000 0.497 63 M N 1.990 121.444 119.600 -0.242 0.000 2.132 63 M HA -0.130 4.350 4.480 -0.000 0.000 0.263 63 M C 1.454 177.728 176.300 -0.044 0.000 1.065 63 M CA 1.432 56.631 55.300 -0.168 0.000 1.122 63 M CB -0.832 31.480 32.600 -0.480 0.000 1.365 63 M HN 0.750 nan 8.290 nan 0.000 0.411 64 D N -0.712 119.639 120.400 -0.082 0.000 2.411 64 D HA -0.193 4.447 4.640 -0.000 0.000 0.226 64 D C 1.121 177.477 176.300 0.094 0.000 0.988 64 D CA 0.837 54.909 54.000 0.119 0.000 0.938 64 D CB -0.524 40.305 40.800 0.049 0.000 0.883 64 D HN 0.225 nan 8.370 nan 0.000 0.525 65 D N -0.214 120.147 120.400 -0.066 0.000 2.367 65 D HA 0.061 4.701 4.640 -0.000 0.000 0.207 65 D C 0.382 176.819 176.300 0.228 0.000 1.034 65 D CA -0.250 53.659 54.000 -0.152 0.000 0.861 65 D CB 0.128 40.337 40.800 -0.985 0.000 0.943 65 D HN 0.272 nan 8.370 nan 0.000 0.515 66 I N 1.777 122.584 120.570 0.395 0.000 2.587 66 I HA -0.072 4.098 4.170 -0.000 0.000 0.284 66 I C 1.804 178.115 176.117 0.323 0.000 1.134 66 I CA -0.330 61.238 61.300 0.447 0.000 1.410 66 I CB 1.526 39.861 38.000 0.559 0.000 1.392 66 I HN -0.152 nan 8.210 nan 0.000 0.545 67 V N 2.660 122.733 119.914 0.266 0.000 2.878 67 V HA 0.115 4.235 4.120 -0.000 0.000 0.250 67 V C 0.612 176.772 176.094 0.109 0.000 1.075 67 V CA 0.798 63.220 62.300 0.204 0.000 1.096 67 V CB -0.632 31.324 31.823 0.223 0.000 0.724 67 V HN 0.766 nan 8.190 nan 0.000 0.467 68 K N -0.347 120.099 120.400 0.076 0.000 2.523 68 K HA 0.712 5.032 4.320 -0.000 0.000 0.257 68 K C -1.770 174.839 176.600 0.014 0.000 0.932 68 K CA -0.383 55.919 56.287 0.025 0.000 0.812 68 K CB 2.805 35.306 32.500 0.001 0.000 1.326 68 K HN 0.000 nan 8.250 nan 0.000 0.433 69 V N 2.450 122.350 119.914 -0.022 0.000 2.841 69 V HA 0.737 4.857 4.120 -0.000 0.000 0.310 69 V C -1.787 174.265 176.094 -0.069 0.000 1.090 69 V CA -0.163 62.118 62.300 -0.032 0.000 0.930 69 V CB 2.390 34.178 31.823 -0.059 0.000 1.014 69 V HN 0.875 nan 8.190 nan 0.000 0.425 70 T N 5.413 119.892 114.554 -0.126 0.000 2.906 70 T HA 0.633 4.983 4.350 -0.000 0.000 0.302 70 T C -0.514 173.886 174.700 -0.501 0.000 1.002 70 T CA -0.415 61.526 62.100 -0.265 0.000 0.988 70 T CB 1.245 69.977 68.868 -0.227 0.000 0.972 70 T HN 0.584 nan 8.240 nan 0.000 0.447 71 V N 2.629 122.225 119.914 -0.530 0.000 3.096 71 V HA 0.639 4.759 4.120 -0.000 0.000 0.319 71 V C -1.175 174.405 176.094 -0.857 0.000 1.082 71 V CA -0.931 61.003 62.300 -0.610 0.000 1.022 71 V CB 1.119 32.685 31.823 -0.428 0.000 1.103 71 V HN 0.829 nan 8.190 nan 0.000 0.455 72 Y N 1.123 121.301 120.300 -0.204 0.000 2.330 72 Y HA 0.632 5.182 4.550 -0.000 0.000 0.324 72 Y C -0.444 175.334 175.900 -0.203 0.000 1.093 72 Y CA -0.632 57.361 58.100 -0.179 0.000 1.103 72 Y CB 1.365 39.745 38.460 -0.133 0.000 1.183 72 Y HN 0.345 nan 8.280 nan 0.000 0.433 73 I N 2.675 123.196 120.570 -0.081 0.000 2.406 73 I HA 0.277 4.446 4.170 -0.000 0.000 0.290 73 I C 0.681 176.759 176.117 -0.064 0.000 0.999 73 I CA -0.297 60.933 61.300 -0.118 0.000 1.124 73 I CB 2.274 40.151 38.000 -0.204 0.000 1.289 73 I HN 0.664 nan 8.210 nan 0.000 0.441 74 T N 2.253 116.781 114.554 -0.043 0.000 2.857 74 T HA -0.080 4.270 4.350 -0.000 0.000 0.266 74 T C 0.352 175.039 174.700 -0.021 0.000 1.048 74 T CA 1.081 63.165 62.100 -0.026 0.000 1.139 74 T CB -0.185 68.675 68.868 -0.014 0.000 0.874 74 T HN 0.550 nan 8.240 nan 0.000 0.455 75 D N -0.560 119.828 120.400 -0.020 0.000 2.269 75 D HA 0.423 5.063 4.640 -0.000 0.000 0.244 75 D C -0.623 175.671 176.300 -0.010 0.000 0.992 75 D CA -0.863 53.132 54.000 -0.009 0.000 0.894 75 D CB 0.924 41.729 40.800 0.009 0.000 1.248 75 D HN 0.044 nan 8.370 nan 0.000 0.468 76 I N 2.405 122.976 120.570 0.001 0.000 2.587 76 I HA 0.050 4.220 4.170 -0.000 0.000 0.284 76 I C 1.136 177.277 176.117 0.039 0.000 1.134 76 I CA 0.357 61.667 61.300 0.017 0.000 1.410 76 I CB 0.411 38.417 38.000 0.010 0.000 1.392 76 I HN 0.465 nan 8.210 nan 0.000 0.545 77 S N 2.825 118.579 115.700 0.091 0.000 2.061 77 S HA -0.235 4.235 4.470 -0.000 0.000 0.236 77 S C 1.371 176.060 174.600 0.149 0.000 1.096 77 S CA 0.992 59.264 58.200 0.121 0.000 1.537 77 S CB -0.776 62.454 63.200 0.050 0.000 1.961 77 S HN 0.750 nan 8.310 nan 0.000 0.571 78 R N 0.242 120.805 120.500 0.105 0.000 2.500 78 R HA 0.047 4.387 4.340 -0.000 0.000 0.212 78 R C 1.289 177.749 176.300 0.268 0.000 1.330 78 R CA 0.332 56.508 56.100 0.127 0.000 1.262 78 R CB -0.495 29.850 30.300 0.075 0.000 0.998 78 R HN 0.489 nan 8.270 nan 0.000 0.484 79 F N 1.086 121.096 119.950 0.100 0.000 2.163 79 F HA -0.175 4.352 4.527 -0.000 0.000 0.297 79 F C 2.335 178.218 175.800 0.138 0.000 1.094 79 F CA 1.372 59.466 58.000 0.157 0.000 1.290 79 F CB -0.552 38.491 39.000 0.072 0.000 1.017 79 F HN 0.032 nan 8.300 nan 0.000 0.483 80 S N 0.108 115.971 115.700 0.271 0.000 2.338 80 S HA -0.202 4.268 4.470 -0.000 0.000 0.218 80 S C 1.814 176.473 174.600 0.099 0.000 1.032 80 S CA 1.231 59.477 58.200 0.076 0.000 0.999 80 S CB -1.139 62.068 63.200 0.013 0.000 0.905 80 S HN 0.535 nan 8.310 nan 0.000 0.439 81 E N 0.596 120.871 120.200 0.125 0.000 2.233 81 E HA -0.163 4.187 4.350 -0.000 0.000 0.199 81 E C 1.722 178.442 176.600 0.199 0.000 1.004 81 E CA 1.514 57.992 56.400 0.131 0.000 0.819 81 E CB -0.332 29.439 29.700 0.118 0.000 0.738 81 E HN 0.727 nan 8.360 nan 0.000 0.478 82 F N 1.801 121.825 119.950 0.123 0.000 2.164 82 F HA 0.067 4.594 4.527 -0.000 0.000 0.287 82 F C 1.817 177.711 175.800 0.157 0.000 1.086 82 F CA 0.822 58.902 58.000 0.133 0.000 1.249 82 F CB -0.549 38.523 39.000 0.119 0.000 1.059 82 F HN -0.211 nan 8.300 nan 0.000 0.490 83 N N 1.261 119.704 118.700 -0.428 0.000 2.187 83 N HA -0.286 4.454 4.740 -0.000 0.000 0.194 83 N C 1.858 177.132 175.510 -0.393 0.000 1.002 83 N CA 1.657 54.366 53.050 -0.567 0.000 0.882 83 N CB -0.488 37.878 38.487 -0.202 0.000 1.003 83 N HN 0.688 nan 8.380 nan 0.000 0.443 84 E N -0.084 120.006 120.200 -0.184 0.000 2.001 84 E HA -0.138 4.212 4.350 -0.000 0.000 0.195 84 E C 1.688 178.282 176.600 -0.009 0.000 1.002 84 E CA 1.565 57.930 56.400 -0.058 0.000 0.819 84 E CB -0.074 29.634 29.700 0.013 0.000 0.769 84 E HN 0.082 nan 8.360 nan 0.000 0.454 85 V N 0.816 120.748 119.914 0.029 0.000 2.688 85 V HA -0.258 3.862 4.120 -0.000 0.000 0.256 85 V C 2.035 178.244 176.094 0.193 0.000 1.084 85 V CA 1.942 64.339 62.300 0.161 0.000 1.103 85 V CB -0.789 31.162 31.823 0.212 0.000 0.688 85 V HN 0.410 nan 8.190 nan 0.000 0.480 86 Y N 1.867 122.042 120.300 -0.208 0.000 2.181 86 Y HA -0.302 4.248 4.550 -0.000 0.000 0.288 86 Y C 2.786 178.775 175.900 0.148 0.000 1.146 86 Y CA 2.248 60.268 58.100 -0.132 0.000 1.164 86 Y CB -0.081 38.087 38.460 -0.488 0.000 0.982 86 Y HN 0.308 nan 8.280 nan 0.000 0.515 87 R N 0.519 121.230 120.500 0.351 0.000 2.088 87 R HA -0.246 4.094 4.340 -0.000 0.000 0.232 87 R C 1.721 178.237 176.300 0.359 0.000 1.136 87 R CA 2.122 58.443 56.100 0.368 0.000 0.926 87 R CB -1.290 29.144 30.300 0.224 0.000 0.837 87 R HN 0.348 nan 8.270 nan 0.000 0.429 88 E N -0.105 120.257 120.200 0.270 0.000 2.370 88 E HA -0.250 4.100 4.350 -0.000 0.000 0.205 88 E C 1.429 178.006 176.600 -0.038 0.000 1.037 88 E CA 1.923 58.382 56.400 0.098 0.000 0.845 88 E CB -0.256 29.456 29.700 0.020 0.000 0.753 88 E HN 0.559 nan 8.360 nan 0.000 0.507 89 Y N -1.441 118.883 120.300 0.039 0.000 2.382 89 Y HA 0.186 4.736 4.550 -0.000 0.000 0.292 89 Y C 0.682 176.476 175.900 -0.177 0.000 1.151 89 Y CA -0.087 57.947 58.100 -0.110 0.000 1.198 89 Y CB 0.118 38.459 38.460 -0.197 0.000 1.195 89 Y HN -0.143 nan 8.280 nan 0.000 0.530 90 F N 3.075 123.180 119.950 0.259 0.000 2.405 90 F HA 0.274 4.801 4.527 -0.000 0.000 0.355 90 F C 0.207 176.253 175.800 0.410 0.000 1.121 90 F CA -1.209 56.979 58.000 0.313 0.000 1.112 90 F CB 0.563 39.815 39.000 0.420 0.000 1.126 90 F HN 0.050 nan 8.300 nan 0.000 0.481 91 N N 3.759 122.660 118.700 0.334 0.000 2.405 91 N HA 0.305 5.045 4.740 -0.000 0.000 0.299 91 N C -0.393 175.076 175.510 -0.069 0.000 1.075 91 N CA -0.835 52.290 53.050 0.125 0.000 0.884 91 N CB 1.140 39.657 38.487 0.049 0.000 1.194 91 N HN 0.450 nan 8.380 nan 0.000 0.491 92 R N 1.274 121.565 120.500 -0.347 0.000 2.478 92 R HA -0.005 4.335 4.340 -0.000 0.000 0.281 92 R C -1.748 174.458 176.300 -0.157 0.000 0.939 92 R CA -0.197 55.649 56.100 -0.422 0.000 1.120 92 R CB -0.642 29.460 30.300 -0.330 0.000 0.885 92 R HN 0.586 nan 8.270 nan 0.000 0.415 93 P HA 0.125 nan 4.420 nan 0.000 0.282 93 P C -0.725 176.532 177.300 -0.073 0.000 1.286 93 P CA -0.049 62.981 63.100 -0.116 0.000 0.777 93 P CB 0.344 32.050 31.700 0.010 0.000 1.184 94 Y N -1.274 119.087 120.300 0.101 0.000 2.659 94 Y HA 0.540 5.090 4.550 -0.000 0.000 0.333 94 Y C -2.015 173.915 175.900 0.049 0.000 1.064 94 Y CA -2.218 55.941 58.100 0.098 0.000 1.141 94 Y CB 0.347 38.831 38.460 0.040 0.000 1.316 94 Y HN 0.255 nan 8.280 nan 0.000 0.509 95 P HA 0.466 nan 4.420 nan 0.000 0.303 95 P C -1.346 175.967 177.300 0.023 0.000 1.350 95 P CA -0.552 62.589 63.100 0.068 0.000 0.880 95 P CB 1.655 33.339 31.700 -0.026 0.000 1.018 96 A N 4.257 127.097 122.820 0.034 0.000 2.591 96 A HA 0.093 4.413 4.320 -0.000 0.000 0.244 96 A C 0.544 178.115 177.584 -0.022 0.000 1.031 96 A CA 0.492 52.533 52.037 0.008 0.000 0.767 96 A CB -0.367 18.641 19.000 0.014 0.000 0.942 96 A HN 0.688 nan 8.150 nan 0.000 0.514 97 R N 2.164 122.637 120.500 -0.044 0.000 2.744 97 R HA 0.666 5.006 4.340 -0.000 0.000 0.279 97 R C -0.533 175.730 176.300 -0.063 0.000 0.977 97 R CA -0.007 56.057 56.100 -0.060 0.000 0.906 97 R CB 1.876 32.128 30.300 -0.080 0.000 1.197 97 R HN 0.910 nan 8.270 nan 0.000 0.463 98 A N 1.925 124.692 122.820 -0.088 0.000 2.269 98 A HA 0.752 5.072 4.320 -0.000 0.000 0.327 98 A C -0.815 176.675 177.584 -0.157 0.000 1.112 98 A CA -0.492 51.483 52.037 -0.103 0.000 0.865 98 A CB 1.323 20.256 19.000 -0.111 0.000 1.227 98 A HN 0.637 nan 8.150 nan 0.000 0.498 99 V N -1.049 118.766 119.914 -0.165 0.000 2.809 99 V HA 0.582 4.702 4.120 -0.000 0.000 0.290 99 V C -0.438 175.530 176.094 -0.210 0.000 1.305 99 V CA -0.445 61.701 62.300 -0.256 0.000 0.939 99 V CB 0.084 31.687 31.823 -0.366 0.000 1.081 99 V HN 1.728 nan 8.190 nan 0.000 0.439 100 V N 0.415 120.222 119.914 -0.177 0.000 3.155 100 V HA 1.102 5.222 4.120 -0.000 0.000 0.313 100 V C 0.343 176.381 176.094 -0.093 0.000 1.162 100 V CA -0.165 62.082 62.300 -0.088 0.000 1.048 100 V CB 2.197 34.032 31.823 0.019 0.000 1.092 100 V HN 1.543 nan 8.190 nan 0.000 0.447 101 G N 0.802 109.569 108.800 -0.055 0.000 2.788 101 G HA2 0.573 4.533 3.960 -0.000 0.000 0.327 101 G HA3 0.573 4.533 3.960 -0.000 0.000 0.327 101 G C 0.092 174.976 174.900 -0.026 0.000 1.249 101 G CA 0.105 45.175 45.100 -0.050 0.000 1.063 101 G HN 1.455 nan 8.290 nan 0.000 0.497 102 V N 1.500 121.403 119.914 -0.018 0.000 2.153 102 V HA 0.588 4.707 4.120 -0.000 0.000 0.136 102 V C 1.633 177.706 176.094 -0.035 0.000 0.789 102 V CA 1.681 63.962 62.300 -0.032 0.000 1.316 102 V CB -0.245 31.549 31.823 -0.049 0.000 0.784 102 V HN 1.478 nan 8.190 nan 0.000 0.426 103 A N -1.327 121.469 122.820 -0.039 0.000 2.407 103 A HA 0.714 5.034 4.320 -0.000 0.000 0.191 103 A C 0.531 178.095 177.584 -0.033 0.000 2.583 103 A CA 0.785 52.803 52.037 -0.031 0.000 1.367 103 A CB -0.831 18.151 19.000 -0.030 0.000 0.898 103 A HN 2.441 nan 8.150 nan 0.000 0.446 104 A N -0.010 122.783 122.820 -0.046 0.000 2.540 104 A HA 0.732 5.052 4.320 -0.000 0.000 0.297 104 A C -1.369 176.177 177.584 -0.064 0.000 1.056 104 A CA -0.231 51.779 52.037 -0.047 0.000 0.700 104 A CB 0.963 19.936 19.000 -0.046 0.000 1.280 104 A HN 0.630 nan 8.150 nan 0.000 0.398 105 L N 1.048 122.239 121.223 -0.053 0.000 2.409 105 L HA 0.514 4.854 4.340 -0.000 0.000 0.255 105 L C -2.508 174.332 176.870 -0.050 0.000 1.027 105 L CA -2.251 52.550 54.840 -0.064 0.000 0.834 105 L CB 2.591 44.619 42.059 -0.052 0.000 1.426 105 L HN 0.470 nan 8.230 nan 0.000 0.411 106 P HA 0.079 nan 4.420 nan 0.000 0.261 106 P C 0.479 177.767 177.300 -0.021 0.000 1.173 106 P CA 0.206 63.282 63.100 -0.040 0.000 0.760 106 P CB 0.259 31.929 31.700 -0.050 0.000 0.783 107 L N 1.437 122.653 121.223 -0.013 0.000 4.839 107 L HA -0.383 3.957 4.340 -0.000 0.000 0.445 107 L C 1.378 178.245 176.870 -0.006 0.000 1.101 107 L CA 1.121 55.958 54.840 -0.005 0.000 0.952 107 L CB -2.493 39.568 42.059 0.003 0.000 1.871 107 L HN 0.822 nan 8.230 nan 0.000 0.893 108 G N -1.382 107.412 108.800 -0.011 0.000 2.213 108 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.226 108 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.226 108 G C 0.496 175.393 174.900 -0.006 0.000 0.992 108 G CA 0.108 45.203 45.100 -0.008 0.000 0.632 108 G HN 1.546 nan 8.290 nan 0.000 0.511 109 A N 1.128 123.944 122.820 -0.006 0.000 2.616 109 A HA 0.336 4.656 4.320 -0.000 0.000 0.242 109 A C -0.038 177.544 177.584 -0.003 0.000 0.987 109 A CA 1.163 53.198 52.037 -0.003 0.000 0.800 109 A CB 0.088 19.084 19.000 -0.007 0.000 0.883 109 A HN 0.241 nan 8.150 nan 0.000 0.496 110 P HA -0.066 nan 4.420 nan 0.000 0.218 110 P C 0.565 177.858 177.300 -0.012 0.000 1.146 110 P CA 1.843 64.951 63.100 0.014 0.000 0.813 110 P CB -0.137 31.587 31.700 0.040 0.000 0.778 111 L N -6.176 115.031 121.223 -0.026 0.000 2.780 111 L HA 0.619 4.959 4.340 -0.000 0.000 0.265 111 L C -1.536 175.321 176.870 -0.021 0.000 1.003 111 L CA -0.922 53.887 54.840 -0.050 0.000 1.056 111 L CB 1.592 43.571 42.059 -0.133 0.000 1.605 111 L HN -0.352 nan 8.230 nan 0.000 0.354 112 E N -0.479 119.712 120.200 -0.015 0.000 2.389 112 E HA 0.526 4.876 4.350 -0.000 0.000 0.281 112 E C -2.254 174.360 176.600 0.023 0.000 1.111 112 E CA -0.518 55.904 56.400 0.037 0.000 0.869 112 E CB 3.213 32.974 29.700 0.103 0.000 1.259 112 E HN 0.754 nan 8.360 nan 0.000 0.434 113 V N 2.661 122.580 119.914 0.008 0.000 2.789 113 V HA 0.485 4.605 4.120 -0.000 0.000 0.300 113 V C -1.181 174.904 176.094 -0.016 0.000 1.184 113 V CA -0.169 62.088 62.300 -0.072 0.000 0.930 113 V CB 1.598 33.355 31.823 -0.111 0.000 1.041 113 V HN 0.757 nan 8.190 nan 0.000 0.430 114 E N 6.473 126.655 120.200 -0.032 0.000 2.254 114 E HA 0.960 5.310 4.350 -0.000 0.000 0.258 114 E C -0.474 176.131 176.600 0.008 0.000 1.033 114 E CA -0.481 55.936 56.400 0.028 0.000 0.893 114 E CB 2.433 32.178 29.700 0.074 0.000 1.204 114 E HN 1.797 nan 8.360 nan 0.000 0.425 115 A N 0.313 123.167 122.820 0.056 0.000 2.586 115 A HA 0.466 4.786 4.320 -0.000 0.000 0.298 115 A C -1.431 176.205 177.584 0.088 0.000 1.013 115 A CA -0.635 51.438 52.037 0.060 0.000 0.707 115 A CB 0.877 19.924 19.000 0.079 0.000 1.276 115 A HN 0.384 nan 8.150 nan 0.000 0.414 116 V N 0.480 120.434 119.914 0.066 0.000 3.166 116 V HA 0.942 5.062 4.120 -0.000 0.000 0.317 116 V C -0.695 175.400 176.094 0.001 0.000 1.136 116 V CA -0.466 61.843 62.300 0.015 0.000 1.035 116 V CB 1.629 33.451 31.823 -0.003 0.000 1.110 116 V HN 1.745 nan 8.190 nan 0.000 0.450 117 L N -0.328 120.856 121.223 -0.065 0.000 2.731 117 L HA 0.541 4.881 4.340 -0.000 0.000 0.256 117 L C -1.021 175.870 176.870 0.035 0.000 0.947 117 L CA -0.935 53.920 54.840 0.025 0.000 0.914 117 L CB 1.171 43.236 42.059 0.010 0.000 1.470 117 L HN 0.710 nan 8.230 nan 0.000 0.421 118 Y N -0.816 119.622 120.300 0.231 0.000 2.316 118 Y HA 0.810 5.360 4.550 -0.000 0.000 0.331 118 Y C 0.326 176.326 175.900 0.166 0.000 1.083 118 Y CA -0.215 58.052 58.100 0.280 0.000 1.206 118 Y CB 1.304 39.958 38.460 0.323 0.000 1.195 118 Y HN 0.900 nan 8.280 nan 0.000 0.497 119 T N 0.000 114.467 114.554 -0.145 0.000 3.816 119 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 119 T CA 0.000 62.028 62.100 -0.120 0.000 1.349 119 T CB 0.000 68.774 68.868 -0.157 0.000 0.612 119 T HN 0.000 nan 8.240 nan 0.000 0.658