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 3a6b_1_H DATA FIRST_RESID 1 DATA SEQUENCE DVQLQESGPS LVKPSQTLSL TcSVTGDSIT SDYWSWIRKF PGNRLEYMGY DATA SEQUENCE VSYSGSTYYN PSLKSRISIT RDTSKNQYYL DLNSVTTEDT ATYYcANWDG DATA SEQUENCE DYWGQGTLVT VSAA 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.244 176.300 -0.093 0.000 2.045 1 D CA 0.000 53.977 54.000 -0.039 0.000 0.868 1 D CB 0.000 40.797 40.800 -0.006 0.000 0.688 2 V N 1.107 120.894 119.914 -0.213 0.000 2.607 2 V HA 0.453 4.574 4.120 0.001 0.000 0.289 2 V C -0.084 175.892 176.094 -0.196 0.000 1.053 2 V CA -0.136 61.987 62.300 -0.295 0.000 0.996 2 V CB 1.314 32.736 31.823 -0.669 0.000 0.995 2 V HN 0.338 nan 8.190 nan 0.000 0.476 3 Q N 3.358 123.095 119.800 -0.104 0.000 2.331 3 Q HA 0.653 4.994 4.340 0.001 0.000 0.272 3 Q C -1.852 174.139 176.000 -0.014 0.000 1.062 3 Q CA -0.800 54.988 55.803 -0.026 0.000 0.806 3 Q CB 2.683 31.414 28.738 -0.012 0.000 1.312 3 Q HN 0.463 nan 8.270 nan 0.000 0.431 4 L N 1.832 123.077 121.223 0.036 0.000 2.362 4 L HA 0.526 4.867 4.340 0.001 0.000 0.271 4 L C -0.874 176.008 176.870 0.020 0.000 1.002 4 L CA -0.217 54.632 54.840 0.014 0.000 0.818 4 L CB 2.140 44.244 42.059 0.075 0.000 1.298 4 L HN 0.583 nan 8.230 nan 0.000 0.420 5 Q N 1.471 121.254 119.800 -0.028 0.000 2.281 5 Q HA 0.478 4.818 4.340 0.001 0.000 0.263 5 Q C -1.484 174.508 176.000 -0.014 0.000 0.989 5 Q CA -0.696 55.108 55.803 0.002 0.000 0.852 5 Q CB 1.961 30.702 28.738 0.006 0.000 1.337 5 Q HN 0.584 nan 8.270 nan 0.000 0.418 6 E N 1.118 121.340 120.200 0.036 0.000 2.343 6 E HA 0.517 4.868 4.350 0.001 0.000 0.269 6 E C -0.950 175.685 176.600 0.058 0.000 1.047 6 E CA -0.075 56.374 56.400 0.082 0.000 0.874 6 E CB 1.570 31.367 29.700 0.161 0.000 1.033 6 E HN 0.560 nan 8.360 nan 0.000 0.409 7 S N 0.288 116.024 115.700 0.060 0.000 2.556 7 S HA 0.924 5.395 4.470 0.001 0.000 0.271 7 S C -0.119 174.489 174.600 0.013 0.000 1.135 7 S CA -0.363 57.855 58.200 0.029 0.000 0.858 7 S CB 1.960 65.175 63.200 0.024 0.000 1.114 7 S HN 0.935 nan 8.310 nan 0.000 0.468 8 G N 0.751 109.545 108.800 -0.011 0.000 2.361 8 G HA2 0.385 4.346 3.960 0.001 0.000 0.331 8 G HA3 0.385 4.346 3.960 0.001 0.000 0.331 8 G C -3.452 171.416 174.900 -0.054 0.000 1.324 8 G CA -0.872 44.203 45.100 -0.041 0.000 0.984 8 G HN 0.790 nan 8.290 nan 0.000 0.586 9 P HA 0.256 nan 4.420 nan 0.000 0.265 9 P C 0.928 178.185 177.300 -0.072 0.000 1.187 9 P CA 0.506 63.566 63.100 -0.066 0.000 0.766 9 P CB 0.969 32.624 31.700 -0.076 0.000 0.820 10 S N 1.539 117.211 115.700 -0.047 0.000 2.511 10 S HA 0.188 4.658 4.470 0.001 0.000 0.214 10 S C 0.249 174.832 174.600 -0.028 0.000 0.997 10 S CA -0.105 58.074 58.200 -0.035 0.000 0.908 10 S CB -0.042 63.148 63.200 -0.017 0.000 0.803 10 S HN 0.304 nan 8.310 nan 0.000 0.504 11 L N 2.500 123.703 121.223 -0.032 0.000 2.438 11 L HA 0.768 5.108 4.340 0.001 0.000 0.270 11 L C -0.938 175.912 176.870 -0.034 0.000 0.972 11 L CA -0.794 54.032 54.840 -0.024 0.000 0.831 11 L CB 2.100 44.150 42.059 -0.014 0.000 1.273 11 L HN 0.223 nan 8.230 nan 0.000 0.405 12 V N 1.272 121.167 119.914 -0.032 0.000 3.102 12 V HA 0.734 4.855 4.120 0.001 0.000 0.312 12 V C -0.741 175.339 176.094 -0.023 0.000 1.135 12 V CA -0.953 61.324 62.300 -0.038 0.000 1.022 12 V CB 2.066 33.854 31.823 -0.059 0.000 1.056 12 V HN 0.629 nan 8.190 nan 0.000 0.436 13 K N 1.551 121.937 120.400 -0.024 0.000 2.098 13 K HA 0.575 4.896 4.320 0.001 0.000 0.258 13 K C -2.753 173.839 176.600 -0.014 0.000 0.973 13 K CA -2.136 54.141 56.287 -0.016 0.000 0.898 13 K CB 1.428 33.918 32.500 -0.017 0.000 1.057 13 K HN 0.510 nan 8.250 nan 0.000 0.447 14 P HA -0.034 nan 4.420 nan 0.000 0.266 14 P C 0.366 177.660 177.300 -0.010 0.000 1.195 14 P CA 0.633 63.731 63.100 -0.004 0.000 0.768 14 P CB 0.674 32.373 31.700 -0.000 0.000 0.838 15 S N -0.135 115.558 115.700 -0.010 0.000 2.427 15 S HA -0.207 4.263 4.470 0.001 0.000 0.253 15 S C 0.538 175.124 174.600 -0.023 0.000 1.246 15 S CA 1.536 59.727 58.200 -0.015 0.000 1.421 15 S CB -1.819 61.374 63.200 -0.013 0.000 1.769 15 S HN 0.792 nan 8.310 nan 0.000 0.620 16 Q N 0.478 120.261 119.800 -0.028 0.000 2.308 16 Q HA 0.609 4.950 4.340 0.001 0.000 0.207 16 Q C -0.310 175.660 176.000 -0.051 0.000 1.035 16 Q CA -0.080 55.700 55.803 -0.039 0.000 1.008 16 Q CB 0.453 29.166 28.738 -0.041 0.000 1.168 16 Q HN 0.277 nan 8.270 nan 0.000 0.565 17 T N 1.937 116.453 114.554 -0.063 0.000 2.744 17 T HA 0.337 4.688 4.350 0.001 0.000 0.291 17 T C -0.789 173.846 174.700 -0.108 0.000 0.957 17 T CA -0.614 61.437 62.100 -0.082 0.000 1.002 17 T CB 0.583 69.402 68.868 -0.082 0.000 0.919 17 T HN 0.459 nan 8.240 nan 0.000 0.468 18 L N 4.154 125.295 121.223 -0.137 0.000 2.290 18 L HA 0.563 4.904 4.340 0.001 0.000 0.284 18 L C -0.331 176.398 176.870 -0.235 0.000 1.078 18 L CA 0.294 55.016 54.840 -0.198 0.000 0.815 18 L CB 0.694 42.600 42.059 -0.254 0.000 1.162 18 L HN 0.497 nan 8.230 nan 0.000 0.435 19 S N 6.271 121.836 115.700 -0.224 0.000 2.605 19 S HA 0.729 5.200 4.470 0.001 0.000 0.308 19 S C -0.682 173.787 174.600 -0.219 0.000 1.113 19 S CA -0.556 57.514 58.200 -0.215 0.000 1.049 19 S CB 1.095 64.205 63.200 -0.150 0.000 1.001 19 S HN 0.571 nan 8.310 nan 0.000 0.480 20 L N 2.050 123.104 121.223 -0.281 0.000 2.341 20 L HA 0.690 5.030 4.340 0.001 0.000 0.267 20 L C -0.216 176.659 176.870 0.008 0.000 1.009 20 L CA -0.689 54.025 54.840 -0.210 0.000 0.819 20 L CB 2.417 44.229 42.059 -0.410 0.000 1.323 20 L HN 0.468 nan 8.230 nan 0.000 0.425 21 T N 0.169 114.810 114.554 0.146 0.000 2.863 21 T HA 0.306 4.657 4.350 0.001 0.000 0.285 21 T C -1.133 173.622 174.700 0.091 0.000 1.009 21 T CA -0.353 61.867 62.100 0.200 0.000 0.989 21 T CB 1.711 70.705 68.868 0.210 0.000 1.004 21 T HN 0.600 nan 8.240 nan 0.000 0.455 22 c N 3.398 121.875 118.600 -0.204 0.000 2.293 22 c HA 0.654 5.225 4.570 0.001 0.000 0.323 22 c C 0.214 174.059 174.090 -0.409 0.000 1.240 22 c CA -0.460 55.604 56.329 -0.441 0.000 1.497 22 c CB -0.904 40.896 42.510 -1.184 0.000 2.171 22 c HN 0.884 nan 8.230 nan 0.000 0.465 23 S N 4.079 119.642 115.700 -0.228 0.000 2.475 23 S HA 0.509 4.980 4.470 0.001 0.000 0.281 23 S C -0.261 174.228 174.600 -0.184 0.000 1.198 23 S CA -0.411 57.681 58.200 -0.180 0.000 1.063 23 S CB 1.182 64.327 63.200 -0.093 0.000 0.972 23 S HN 0.671 nan 8.310 nan 0.000 0.486 24 V N 4.075 123.861 119.914 -0.214 0.000 2.398 24 V HA 0.632 4.753 4.120 0.001 0.000 0.286 24 V C 0.336 176.356 176.094 -0.123 0.000 1.026 24 V CA -0.640 61.535 62.300 -0.208 0.000 0.868 24 V CB 1.531 33.123 31.823 -0.385 0.000 0.982 24 V HN 1.000 nan 8.190 nan 0.000 0.443 25 T N 0.664 115.168 114.554 -0.084 0.000 2.876 25 T HA 0.739 5.090 4.350 0.001 0.000 0.289 25 T C 0.617 175.285 174.700 -0.053 0.000 1.014 25 T CA 0.161 62.228 62.100 -0.056 0.000 0.986 25 T CB 1.844 70.687 68.868 -0.041 0.000 1.021 25 T HN 1.529 nan 8.240 nan 0.000 0.458 26 G N 1.441 110.218 108.800 -0.038 0.000 2.278 26 G HA2 -0.035 3.926 3.960 0.001 0.000 0.210 26 G HA3 -0.035 3.926 3.960 0.001 0.000 0.210 26 G C -0.310 174.575 174.900 -0.025 0.000 1.000 26 G CA 0.239 45.315 45.100 -0.039 0.000 0.635 26 G HN 1.086 nan 8.290 nan 0.000 0.495 27 D N -0.803 119.592 120.400 -0.009 0.000 2.653 27 D HA 0.545 5.186 4.640 0.001 0.000 0.258 27 D C -0.246 176.088 176.300 0.058 0.000 1.252 27 D CA 0.531 54.549 54.000 0.030 0.000 0.777 27 D CB 1.091 41.918 40.800 0.044 0.000 1.339 27 D HN 0.321 nan 8.370 nan 0.000 0.422 28 S N 0.920 116.669 115.700 0.083 0.000 2.576 28 S HA 0.216 4.686 4.470 0.001 0.000 0.276 28 S C 1.505 176.218 174.600 0.189 0.000 1.339 28 S CA -0.439 57.818 58.200 0.095 0.000 1.039 28 S CB 0.372 63.624 63.200 0.087 0.000 0.902 28 S HN 0.474 nan 8.310 nan 0.000 0.516 29 I N 3.650 124.295 120.570 0.124 0.000 2.756 29 I HA -0.095 4.076 4.170 0.001 0.000 0.262 29 I C 2.002 178.387 176.117 0.448 0.000 1.225 29 I CA 1.459 62.877 61.300 0.197 0.000 1.472 29 I CB -0.208 37.713 38.000 -0.131 0.000 1.094 29 I HN 0.908 nan 8.210 nan 0.000 0.454 30 T N -3.571 111.140 114.554 0.263 0.000 3.148 30 T HA 0.095 4.445 4.350 0.001 0.000 0.253 30 T C 1.288 176.115 174.700 0.213 0.000 1.134 30 T CA 0.444 62.685 62.100 0.234 0.000 1.051 30 T CB -0.098 68.862 68.868 0.154 0.000 0.959 30 T HN 0.157 nan 8.240 nan 0.000 0.525 31 S N 1.004 116.842 115.700 0.231 0.000 2.572 31 S HA 0.293 4.764 4.470 0.001 0.000 0.228 31 S C -0.237 174.387 174.600 0.040 0.000 0.963 31 S CA -0.559 57.716 58.200 0.126 0.000 0.939 31 S CB 0.063 63.330 63.200 0.111 0.000 0.804 31 S HN 0.584 nan 8.310 nan 0.000 0.480 32 D N -0.819 119.589 120.400 0.013 0.000 2.713 32 D HA 0.262 4.902 4.640 0.001 0.000 0.306 32 D C -1.898 174.160 176.300 -0.404 0.000 1.299 32 D CA -0.414 53.366 54.000 -0.367 0.000 0.823 32 D CB 0.969 41.278 40.800 -0.818 0.000 1.353 32 D HN -0.098 nan 8.370 nan 0.000 0.447 33 Y N -0.079 119.746 120.300 -0.793 0.000 2.361 33 Y HA 0.488 5.039 4.550 0.001 0.000 0.332 33 Y C -0.234 175.155 175.900 -0.851 0.000 1.101 33 Y CA -0.955 56.809 58.100 -0.559 0.000 1.137 33 Y CB 0.963 39.176 38.460 -0.412 0.000 1.207 33 Y HN 0.164 nan 8.280 nan 0.000 0.463 34 W N 1.082 122.391 121.300 0.015 0.000 2.632 34 W HA 0.692 5.352 4.660 0.001 0.000 0.328 34 W C -0.466 176.004 176.519 -0.081 0.000 1.044 34 W CA -0.460 56.679 57.345 -0.344 0.000 1.225 34 W CB 1.869 30.524 29.460 -1.340 0.000 1.396 34 W HN 0.288 nan 8.180 nan 0.000 0.499 35 S N 0.751 116.558 115.700 0.178 0.000 2.671 35 S HA 0.622 5.093 4.470 0.001 0.000 0.299 35 S C -1.782 172.807 174.600 -0.018 0.000 1.116 35 S CA -0.846 57.487 58.200 0.221 0.000 0.912 35 S CB 1.517 64.796 63.200 0.132 0.000 1.130 35 S HN 0.443 nan 8.310 nan 0.000 0.501 36 W N 0.898 122.312 121.300 0.190 0.000 2.781 36 W HA 0.702 5.362 4.660 0.001 0.000 0.333 36 W C -1.266 175.215 176.519 -0.063 0.000 1.047 36 W CA -0.335 57.091 57.345 0.135 0.000 1.236 36 W CB 1.060 30.665 29.460 0.241 0.000 1.394 36 W HN 0.340 nan 8.180 nan 0.000 0.466 37 I N 3.575 124.259 120.570 0.191 0.000 2.730 37 I HA 0.560 4.730 4.170 0.001 0.000 0.298 37 I C -0.316 175.920 176.117 0.198 0.000 1.089 37 I CA -1.188 60.149 61.300 0.062 0.000 1.041 37 I CB 2.058 40.052 38.000 -0.011 0.000 1.235 37 I HN 0.403 nan 8.210 nan 0.000 0.423 38 R N 3.171 123.651 120.500 -0.035 0.000 2.795 38 R HA 0.749 5.090 4.340 0.001 0.000 0.275 38 R C -1.281 174.819 176.300 -0.334 0.000 0.981 38 R CA -1.087 54.824 56.100 -0.315 0.000 0.917 38 R CB 2.127 31.864 30.300 -0.938 0.000 1.202 38 R HN 0.471 nan 8.270 nan 0.000 0.469 39 K N 2.660 122.888 120.400 -0.286 0.000 2.450 39 K HA 0.312 4.633 4.320 0.001 0.000 0.257 39 K C -1.335 175.093 176.600 -0.287 0.000 0.953 39 K CA -0.660 55.514 56.287 -0.188 0.000 0.844 39 K CB 0.898 33.466 32.500 0.112 0.000 1.103 39 K HN 0.394 nan 8.250 nan 0.000 0.429 40 F N 4.440 124.396 119.950 0.010 0.000 2.410 40 F HA 0.233 4.761 4.527 0.002 0.000 0.334 40 F C -1.194 174.618 175.800 0.020 0.000 1.134 40 F CA -1.979 56.024 58.000 0.005 0.000 1.227 40 F CB 0.495 39.501 39.000 0.011 0.000 1.194 40 F HN 0.574 nan 8.300 nan 0.000 0.571 41 P HA -0.184 nan 4.420 nan 0.000 0.218 41 P C 1.199 178.565 177.300 0.109 0.000 1.147 41 P CA 1.707 64.885 63.100 0.129 0.000 0.827 41 P CB 0.062 31.829 31.700 0.112 0.000 0.778 42 G N -1.856 107.024 108.800 0.133 0.000 3.383 42 G HA2 -0.019 3.941 3.960 0.001 0.000 0.251 42 G HA3 -0.019 3.941 3.960 0.001 0.000 0.251 42 G C 0.385 175.340 174.900 0.092 0.000 1.203 42 G CA -0.138 45.018 45.100 0.093 0.000 0.852 42 G HN 0.135 nan 8.290 nan 0.000 0.531 43 N N -0.764 117.996 118.700 0.100 0.000 2.850 43 N HA -0.154 4.587 4.740 0.001 0.000 0.249 43 N C 0.401 175.967 175.510 0.094 0.000 1.060 43 N CA 0.709 53.805 53.050 0.077 0.000 0.825 43 N CB -0.605 37.912 38.487 0.049 0.000 1.132 43 N HN 0.576 nan 8.380 nan 0.000 0.564 44 R N 1.058 121.655 120.500 0.161 0.000 2.265 44 R HA 0.482 4.823 4.340 0.001 0.000 0.319 44 R C -0.224 176.188 176.300 0.187 0.000 1.006 44 R CA -0.333 55.887 56.100 0.201 0.000 0.880 44 R CB 0.638 31.110 30.300 0.287 0.000 1.077 44 R HN 0.092 nan 8.270 nan 0.000 0.454 45 L N 3.311 124.608 121.223 0.124 0.000 2.322 45 L HA 0.433 4.773 4.340 0.001 0.000 0.279 45 L C -0.136 176.809 176.870 0.125 0.000 1.036 45 L CA -0.337 54.545 54.840 0.070 0.000 0.807 45 L CB 1.698 43.789 42.059 0.053 0.000 1.226 45 L HN 0.675 nan 8.230 nan 0.000 0.433 46 E N 1.971 122.215 120.200 0.073 0.000 2.246 46 E HA 0.207 4.558 4.350 0.001 0.000 0.266 46 E C -1.794 174.911 176.600 0.174 0.000 0.880 46 E CA -0.752 55.749 56.400 0.169 0.000 0.762 46 E CB 1.711 31.547 29.700 0.228 0.000 1.180 46 E HN 0.415 nan 8.360 nan 0.000 0.416 47 Y N 5.420 125.812 120.300 0.154 0.000 2.452 47 Y HA 0.150 4.700 4.550 0.001 0.000 0.348 47 Y C 1.011 177.050 175.900 0.232 0.000 0.985 47 Y CA 0.207 58.418 58.100 0.185 0.000 1.214 47 Y CB 0.659 39.214 38.460 0.159 0.000 1.136 47 Y HN 0.717 nan 8.280 nan 0.000 0.523 48 M N 3.177 122.978 119.600 0.334 0.000 2.193 48 M HA 0.163 4.643 4.480 0.001 0.000 0.265 48 M C 1.023 177.635 176.300 0.520 0.000 1.071 48 M CA 1.413 56.940 55.300 0.378 0.000 1.140 48 M CB -0.010 32.784 32.600 0.322 0.000 1.369 48 M HN 0.788 nan 8.290 nan 0.000 0.423 49 G N -0.995 108.197 108.800 0.653 0.000 2.313 49 G HA2 0.390 4.351 3.960 0.001 0.000 0.296 49 G HA3 0.390 4.351 3.960 0.001 0.000 0.296 49 G C -2.251 173.122 174.900 0.788 0.000 1.356 49 G CA -0.810 44.714 45.100 0.707 0.000 0.833 49 G HN 0.341 nan 8.290 nan 0.000 0.552 50 Y N -2.479 118.130 120.300 0.514 0.000 2.609 50 Y HA 0.809 5.359 4.550 0.001 0.000 0.336 50 Y C -1.456 174.614 175.900 0.284 0.000 1.129 50 Y CA -1.602 56.758 58.100 0.433 0.000 1.040 50 Y CB 1.708 40.465 38.460 0.494 0.000 1.310 50 Y HN 1.107 nan 8.280 nan 0.000 0.460 51 V N 3.209 123.322 119.914 0.332 0.000 2.487 51 V HA 0.729 4.850 4.120 0.001 0.000 0.298 51 V C -0.404 175.726 176.094 0.060 0.000 1.028 51 V CA 0.041 62.401 62.300 0.100 0.000 0.860 51 V CB 1.346 33.253 31.823 0.139 0.000 0.991 51 V HN 1.200 nan 8.190 nan 0.000 0.427 52 S N 5.534 121.123 115.700 -0.185 0.000 2.713 52 S HA 0.332 4.803 4.470 0.001 0.000 0.277 52 S C 0.924 175.300 174.600 -0.373 0.000 1.168 52 S CA 0.187 57.981 58.200 -0.677 0.000 0.994 52 S CB 0.681 63.242 63.200 -1.064 0.000 1.054 52 S HN 1.148 nan 8.310 nan 0.000 0.555 53 Y N 0.558 120.620 120.300 -0.397 0.000 2.241 53 Y HA -0.107 4.443 4.550 0.001 0.000 0.286 53 Y C 2.232 178.097 175.900 -0.057 0.000 1.166 53 Y CA 1.574 59.632 58.100 -0.070 0.000 1.203 53 Y CB -1.280 37.216 38.460 0.059 0.000 0.977 53 Y HN 0.661 nan 8.280 nan 0.000 0.529 54 S N -0.698 114.311 115.700 -1.151 0.000 2.481 54 S HA 0.247 4.718 4.470 0.001 0.000 0.231 54 S C 1.858 176.231 174.600 -0.377 0.000 0.996 54 S CA 0.633 58.329 58.200 -0.841 0.000 0.942 54 S CB -0.575 62.151 63.200 -0.789 0.000 0.768 54 S HN 1.241 nan 8.310 nan 0.000 0.520 55 G N 1.028 109.653 108.800 -0.292 0.000 2.201 55 G HA2 -0.239 3.722 3.960 0.001 0.000 0.212 55 G HA3 -0.239 3.722 3.960 0.001 0.000 0.212 55 G C 0.169 174.948 174.900 -0.202 0.000 0.994 55 G CA -0.013 44.986 45.100 -0.168 0.000 0.644 55 G HN 1.341 nan 8.290 nan 0.000 0.508 56 S N 0.852 116.384 115.700 -0.280 0.000 2.560 56 S HA 0.554 5.025 4.470 0.001 0.000 0.284 56 S C 0.394 174.727 174.600 -0.446 0.000 1.327 56 S CA 0.844 58.830 58.200 -0.357 0.000 1.055 56 S CB 1.453 64.441 63.200 -0.352 0.000 0.868 56 S HN 1.573 nan 8.310 nan 0.000 0.506 57 T N -0.216 113.959 114.554 -0.633 0.000 2.932 57 T HA 0.653 5.003 4.350 0.001 0.000 0.289 57 T C -1.345 172.638 174.700 -1.196 0.000 1.039 57 T CA -0.743 60.895 62.100 -0.769 0.000 1.024 57 T CB 0.671 69.058 68.868 -0.801 0.000 1.090 57 T HN 0.631 nan 8.240 nan 0.000 0.496 58 Y N 0.419 120.208 120.300 -0.852 0.000 2.331 58 Y HA 0.556 5.106 4.550 0.001 0.000 0.326 58 Y C -1.214 174.482 175.900 -0.340 0.000 1.020 58 Y CA -1.088 56.649 58.100 -0.606 0.000 1.136 58 Y CB 1.573 39.616 38.460 -0.696 0.000 1.157 58 Y HN 0.631 nan 8.280 nan 0.000 0.444 59 Y N 1.141 121.507 120.300 0.111 0.000 2.468 59 Y HA 0.306 4.856 4.550 0.001 0.000 0.342 59 Y C 0.190 176.193 175.900 0.172 0.000 1.021 59 Y CA -2.002 56.190 58.100 0.154 0.000 1.079 59 Y CB 1.198 39.717 38.460 0.098 0.000 1.226 59 Y HN 0.528 nan 8.280 nan 0.000 0.460 60 N N 3.406 122.333 118.700 0.378 0.000 2.483 60 N HA 0.078 4.818 4.740 0.001 0.000 0.264 60 N C -1.988 173.652 175.510 0.217 0.000 1.197 60 N CA -1.315 51.902 53.050 0.278 0.000 0.927 60 N CB 1.361 40.016 38.487 0.280 0.000 1.065 60 N HN 0.338 nan 8.380 nan 0.000 0.461 61 P HA -0.119 nan 4.420 nan 0.000 0.221 61 P C 1.223 178.591 177.300 0.114 0.000 1.145 61 P CA 1.114 64.293 63.100 0.132 0.000 0.795 61 P CB 0.132 31.898 31.700 0.109 0.000 0.775 62 S N -0.774 115.002 115.700 0.127 0.000 2.442 62 S HA -0.109 4.361 4.470 0.001 0.000 0.236 62 S C 1.592 176.255 174.600 0.106 0.000 1.007 62 S CA 0.968 59.235 58.200 0.112 0.000 0.965 62 S CB -1.471 61.811 63.200 0.136 0.000 0.773 62 S HN 0.155 nan 8.310 nan 0.000 0.504 63 L N 0.390 121.682 121.223 0.115 0.000 2.612 63 L HA 0.207 4.548 4.340 0.001 0.000 0.230 63 L C 0.267 177.165 176.870 0.047 0.000 1.140 63 L CA -0.216 54.676 54.840 0.086 0.000 0.896 63 L CB -0.489 41.620 42.059 0.083 0.000 1.065 63 L HN 0.086 nan 8.230 nan 0.000 0.447 64 K N 0.552 120.985 120.400 0.054 0.000 3.356 64 K HA -0.241 4.079 4.320 0.001 0.000 0.270 64 K C 0.827 177.437 176.600 0.016 0.000 0.901 64 K CA 0.858 57.167 56.287 0.037 0.000 0.688 64 K CB -1.987 30.530 32.500 0.029 0.000 1.460 64 K HN 0.492 nan 8.250 nan 0.000 0.458 65 S N -2.357 113.350 115.700 0.012 0.000 3.270 65 S HA -0.263 4.207 4.470 0.001 0.000 0.293 65 S C 1.059 175.619 174.600 -0.067 0.000 1.278 65 S CA 1.688 59.877 58.200 -0.019 0.000 1.038 65 S CB -0.731 62.472 63.200 0.005 0.000 1.218 65 S HN 0.630 nan 8.310 nan 0.000 0.659 66 R N 0.012 120.471 120.500 -0.069 0.000 2.297 66 R HA 0.368 4.708 4.340 0.001 0.000 0.197 66 R C 0.928 177.144 176.300 -0.141 0.000 0.943 66 R CA 0.472 56.525 56.100 -0.078 0.000 1.038 66 R CB 0.260 30.537 30.300 -0.038 0.000 0.957 66 R HN 0.627 nan 8.270 nan 0.000 0.484 67 I N 0.101 120.523 120.570 -0.247 0.000 2.498 67 I HA 0.224 4.395 4.170 0.001 0.000 0.301 67 I C -0.881 174.856 176.117 -0.633 0.000 0.984 67 I CA -0.436 60.635 61.300 -0.382 0.000 1.204 67 I CB 1.825 39.604 38.000 -0.369 0.000 1.362 67 I HN -0.144 nan 8.210 nan 0.000 0.471 68 S N 7.412 122.886 115.700 -0.376 0.000 2.575 68 S HA 0.615 5.086 4.470 0.001 0.000 0.278 68 S C -1.068 173.579 174.600 0.078 0.000 1.139 68 S CA -0.633 57.467 58.200 -0.167 0.000 0.954 68 S CB 1.072 64.240 63.200 -0.052 0.000 1.054 68 S HN 0.510 nan 8.310 nan 0.000 0.483 69 I N 4.512 125.302 120.570 0.368 0.000 2.389 69 I HA 0.442 4.613 4.170 0.001 0.000 0.288 69 I C 0.177 176.534 176.117 0.400 0.000 0.999 69 I CA -0.390 61.191 61.300 0.469 0.000 1.129 69 I CB 2.178 40.571 38.000 0.656 0.000 1.288 69 I HN 0.771 nan 8.210 nan 0.000 0.444 70 T N 2.993 117.799 114.554 0.420 0.000 2.888 70 T HA 0.741 5.091 4.350 0.001 0.000 0.288 70 T C -0.391 174.556 174.700 0.412 0.000 1.063 70 T CA -1.079 61.239 62.100 0.363 0.000 1.010 70 T CB 2.245 71.299 68.868 0.309 0.000 1.214 70 T HN 0.498 nan 8.240 nan 0.000 0.533 71 R N -0.190 120.495 120.500 0.309 0.000 2.837 71 R HA 0.670 5.011 4.340 0.001 0.000 0.271 71 R C -1.690 174.754 176.300 0.240 0.000 0.993 71 R CA -0.909 55.323 56.100 0.220 0.000 0.931 71 R CB 1.646 32.029 30.300 0.138 0.000 1.206 71 R HN 0.731 nan 8.270 nan 0.000 0.474 72 D N 0.778 121.281 120.400 0.172 0.000 2.336 72 D HA 0.050 4.691 4.640 0.001 0.000 0.248 72 D C 0.626 176.972 176.300 0.078 0.000 1.326 72 D CA -0.243 53.861 54.000 0.174 0.000 0.973 72 D CB 1.512 42.491 40.800 0.298 0.000 1.255 72 D HN 0.645 nan 8.370 nan 0.000 0.558 73 T N -0.207 114.387 114.554 0.067 0.000 2.788 73 T HA -0.191 4.159 4.350 0.001 0.000 0.268 73 T C 1.875 176.597 174.700 0.036 0.000 1.044 73 T CA 1.650 63.777 62.100 0.045 0.000 1.139 73 T CB -0.211 68.691 68.868 0.056 0.000 0.867 73 T HN 0.265 nan 8.240 nan 0.000 0.454 74 S N 1.961 117.689 115.700 0.046 0.000 2.399 74 S HA -0.043 4.428 4.470 0.001 0.000 0.231 74 S C 1.885 176.504 174.600 0.032 0.000 1.022 74 S CA 0.708 58.930 58.200 0.037 0.000 0.983 74 S CB -0.428 62.796 63.200 0.040 0.000 0.803 74 S HN 0.647 nan 8.310 nan 0.000 0.480 75 K N 0.998 121.423 120.400 0.041 0.000 2.358 75 K HA 0.239 4.559 4.320 0.001 0.000 0.197 75 K C 0.139 176.734 176.600 -0.008 0.000 1.025 75 K CA -0.042 56.265 56.287 0.033 0.000 1.104 75 K CB -0.103 32.444 32.500 0.078 0.000 0.855 75 K HN 0.419 nan 8.250 nan 0.000 0.531 76 N N 2.312 120.997 118.700 -0.024 0.000 2.714 76 N HA -0.206 4.534 4.740 0.001 0.000 0.253 76 N C -1.304 174.115 175.510 -0.152 0.000 1.024 76 N CA 0.580 53.584 53.050 -0.077 0.000 0.726 76 N CB -0.403 38.046 38.487 -0.063 0.000 0.908 76 N HN 0.385 nan 8.380 nan 0.000 0.542 77 Q N 0.248 119.940 119.800 -0.181 0.000 2.456 77 Q HA 0.526 4.867 4.340 0.001 0.000 0.284 77 Q C -1.203 174.515 176.000 -0.470 0.000 1.061 77 Q CA -0.847 54.752 55.803 -0.339 0.000 0.799 77 Q CB 1.715 30.253 28.738 -0.332 0.000 1.445 77 Q HN 0.366 nan 8.270 nan 0.000 0.411 78 Y N -1.682 118.164 120.300 -0.756 0.000 2.605 78 Y HA 0.789 5.339 4.550 0.001 0.000 0.343 78 Y C -1.623 173.931 175.900 -0.577 0.000 1.036 78 Y CA -1.124 56.602 58.100 -0.624 0.000 1.065 78 Y CB 1.075 39.380 38.460 -0.258 0.000 1.288 78 Y HN 0.556 nan 8.280 nan 0.000 0.481 79 Y N 1.220 121.778 120.300 0.430 0.000 2.605 79 Y HA 0.701 5.252 4.550 0.001 0.000 0.343 79 Y C -1.325 174.727 175.900 0.252 0.000 1.036 79 Y CA -1.368 56.910 58.100 0.298 0.000 1.065 79 Y CB 2.059 40.584 38.460 0.107 0.000 1.288 79 Y HN 0.730 nan 8.280 nan 0.000 0.481 80 L N 2.099 123.251 121.223 -0.120 0.000 2.381 80 L HA 0.642 4.983 4.340 0.001 0.000 0.274 80 L C -1.721 174.946 176.870 -0.339 0.000 0.988 80 L CA -0.405 54.094 54.840 -0.567 0.000 0.824 80 L CB 1.467 42.507 42.059 -1.698 0.000 1.263 80 L HN 0.578 nan 8.230 nan 0.000 0.410 81 D N 5.194 125.466 120.400 -0.213 0.000 2.492 81 D HA 0.442 5.082 4.640 0.001 0.000 0.248 81 D C -1.361 174.832 176.300 -0.179 0.000 1.101 81 D CA -0.056 53.837 54.000 -0.178 0.000 0.840 81 D CB 2.620 43.352 40.800 -0.113 0.000 1.209 81 D HN 0.400 nan 8.370 nan 0.000 0.524 82 L N 3.402 124.521 121.223 -0.173 0.000 2.342 82 L HA 0.358 4.699 4.340 0.001 0.000 0.276 82 L C -0.630 176.183 176.870 -0.095 0.000 0.997 82 L CA -0.490 54.276 54.840 -0.123 0.000 0.838 82 L CB 0.981 42.983 42.059 -0.094 0.000 1.224 82 L HN 0.138 nan 8.230 nan 0.000 0.416 83 N N 2.223 120.876 118.700 -0.078 0.000 2.463 83 N HA 0.276 5.017 4.740 0.001 0.000 0.270 83 N C 0.051 175.539 175.510 -0.038 0.000 1.205 83 N CA -0.167 52.847 53.050 -0.060 0.000 0.974 83 N CB 1.234 39.687 38.487 -0.057 0.000 1.197 83 N HN 0.593 nan 8.380 nan 0.000 0.504 84 S N -1.084 114.597 115.700 -0.032 0.000 3.477 84 S HA -0.127 4.343 4.470 0.001 0.000 0.371 84 S C 0.560 175.155 174.600 -0.008 0.000 0.965 84 S CA 0.347 58.536 58.200 -0.019 0.000 1.239 84 S CB -1.930 61.261 63.200 -0.015 0.000 0.918 84 S HN 0.516 nan 8.310 nan 0.000 0.498 85 V N -0.499 119.409 119.914 -0.010 0.000 3.096 85 V HA 0.797 4.918 4.120 0.001 0.000 0.306 85 V C 0.730 176.834 176.094 0.016 0.000 1.088 85 V CA 0.221 62.527 62.300 0.010 0.000 1.129 85 V CB 1.367 33.192 31.823 0.004 0.000 1.014 85 V HN 0.764 nan 8.190 nan 0.000 0.486 86 T N -1.111 113.463 114.554 0.033 0.000 2.831 86 T HA 0.429 4.780 4.350 0.001 0.000 0.287 86 T C 1.068 175.793 174.700 0.043 0.000 1.070 86 T CA 0.092 62.208 62.100 0.027 0.000 1.010 86 T CB 1.039 69.919 68.868 0.020 0.000 1.264 86 T HN 1.169 nan 8.240 nan 0.000 0.532 87 T N -1.327 113.247 114.554 0.033 0.000 2.897 87 T HA -0.083 4.267 4.350 0.001 0.000 0.271 87 T C 1.335 176.070 174.700 0.058 0.000 1.084 87 T CA 1.085 63.210 62.100 0.042 0.000 1.123 87 T CB -0.556 68.327 68.868 0.026 0.000 0.865 87 T HN 0.618 nan 8.240 nan 0.000 0.496 88 E N 1.430 121.655 120.200 0.042 0.000 2.409 88 E HA -0.059 4.291 4.350 0.001 0.000 0.198 88 E C 1.159 177.840 176.600 0.136 0.000 1.024 88 E CA 0.623 57.036 56.400 0.023 0.000 0.861 88 E CB -0.182 29.498 29.700 -0.033 0.000 0.788 88 E HN 0.662 nan 8.360 nan 0.000 0.521 89 D N 0.462 120.972 120.400 0.183 0.000 2.339 89 D HA -0.002 4.639 4.640 0.001 0.000 0.217 89 D C -0.029 176.467 176.300 0.327 0.000 1.050 89 D CA 0.225 54.403 54.000 0.298 0.000 0.856 89 D CB 0.285 41.216 40.800 0.219 0.000 0.922 89 D HN -0.061 nan 8.370 nan 0.000 0.518 90 T N 1.503 116.206 114.554 0.249 0.000 2.817 90 T HA 0.447 4.798 4.350 0.001 0.000 0.295 90 T C 0.225 175.069 174.700 0.240 0.000 0.958 90 T CA 0.016 62.245 62.100 0.216 0.000 1.157 90 T CB 1.012 69.965 68.868 0.143 0.000 0.898 90 T HN 0.149 nan 8.240 nan 0.000 0.536 91 A N 3.234 126.169 122.820 0.191 0.000 2.456 91 A HA 0.640 4.961 4.320 0.001 0.000 0.294 91 A C -0.517 177.042 177.584 -0.042 0.000 1.057 91 A CA -1.012 51.008 52.037 -0.028 0.000 0.623 91 A CB 0.790 19.542 19.000 -0.413 0.000 1.338 91 A HN 0.535 nan 8.150 nan 0.000 0.464 92 T N 1.478 115.913 114.554 -0.198 0.000 2.744 92 T HA 0.574 4.925 4.350 0.001 0.000 0.291 92 T C -1.264 173.160 174.700 -0.460 0.000 0.957 92 T CA 0.459 62.419 62.100 -0.233 0.000 1.002 92 T CB -0.119 68.590 68.868 -0.265 0.000 0.919 92 T HN 0.325 nan 8.240 nan 0.000 0.468 93 Y N 2.565 122.664 120.300 -0.335 0.000 2.330 93 Y HA 0.514 5.065 4.550 0.001 0.000 0.336 93 Y C -0.315 175.482 175.900 -0.172 0.000 1.036 93 Y CA -1.046 56.965 58.100 -0.149 0.000 1.125 93 Y CB 0.814 39.264 38.460 -0.017 0.000 1.194 93 Y HN 0.566 nan 8.280 nan 0.000 0.469 94 Y N 1.284 121.809 120.300 0.374 0.000 2.499 94 Y HA 0.599 5.149 4.550 0.001 0.000 0.347 94 Y C -0.127 175.864 175.900 0.152 0.000 0.987 94 Y CA -1.654 56.632 58.100 0.310 0.000 1.044 94 Y CB 1.325 40.022 38.460 0.395 0.000 1.245 94 Y HN 0.687 nan 8.280 nan 0.000 0.461 95 c N 0.626 119.239 118.600 0.022 0.000 2.435 95 c HA 1.049 5.620 4.570 0.001 0.000 0.333 95 c C -0.087 173.857 174.090 -0.243 0.000 1.202 95 c CA -0.735 55.304 56.329 -0.484 0.000 1.830 95 c CB 0.369 42.230 42.510 -1.081 0.000 2.326 95 c HN 1.115 nan 8.230 nan 0.000 0.507 96 A N 2.414 125.050 122.820 -0.306 0.000 2.612 96 A HA 0.763 5.084 4.320 0.001 0.000 0.293 96 A C -0.678 176.810 177.584 -0.160 0.000 1.075 96 A CA -0.663 51.097 52.037 -0.460 0.000 0.680 96 A CB 0.749 18.781 19.000 -1.612 0.000 1.279 96 A HN 1.189 nan 8.150 nan 0.000 0.411 97 N N -0.486 118.156 118.700 -0.097 0.000 2.424 97 N HA 0.213 4.953 4.740 0.001 0.000 0.257 97 N C 0.645 176.036 175.510 -0.198 0.000 1.250 97 N CA -0.297 52.635 53.050 -0.198 0.000 0.946 97 N CB 0.620 38.954 38.487 -0.256 0.000 1.175 97 N HN 0.793 nan 8.380 nan 0.000 0.477 98 W N 0.983 122.057 121.300 -0.376 0.000 2.325 98 W HA -0.181 4.480 4.660 0.001 0.000 0.299 98 W C 0.985 177.338 176.519 -0.278 0.000 1.215 98 W CA 1.391 58.556 57.345 -0.300 0.000 1.244 98 W CB -0.129 29.126 29.460 -0.341 0.000 1.140 98 W HN 0.624 nan 8.180 nan 0.000 0.523 99 D N -0.724 119.637 120.400 -0.065 0.000 2.264 99 D HA -0.016 4.625 4.640 0.001 0.000 0.208 99 D C 2.119 178.279 176.300 -0.233 0.000 0.966 99 D CA 1.934 55.830 54.000 -0.173 0.000 0.864 99 D CB -0.747 39.971 40.800 -0.137 0.000 0.933 99 D HN 0.323 nan 8.370 nan 0.000 0.499 100 G N 0.774 109.440 108.800 -0.224 0.000 2.157 100 G HA2 -0.264 3.696 3.960 0.001 0.000 0.248 100 G HA3 -0.264 3.696 3.960 0.001 0.000 0.248 100 G C 0.719 175.673 174.900 0.091 0.000 0.979 100 G CA 0.470 45.538 45.100 -0.054 0.000 0.650 100 G HN 0.251 nan 8.290 nan 0.000 0.529 101 D N -0.840 119.436 120.400 -0.207 0.000 2.249 101 D HA 0.106 4.747 4.640 0.001 0.000 0.205 101 D C 0.229 176.366 176.300 -0.271 0.000 0.962 101 D CA 0.951 54.742 54.000 -0.348 0.000 0.860 101 D CB 0.141 40.481 40.800 -0.767 0.000 0.955 101 D HN 0.489 nan 8.370 nan 0.000 0.505 102 Y N -0.690 119.689 120.300 0.131 0.000 2.328 102 Y HA 0.386 4.937 4.550 0.001 0.000 0.336 102 Y C -0.499 175.460 175.900 0.099 0.000 0.960 102 Y CA -1.209 56.989 58.100 0.162 0.000 1.134 102 Y CB 0.700 39.239 38.460 0.131 0.000 1.166 102 Y HN -0.223 nan 8.280 nan 0.000 0.464 103 W N 0.779 122.195 121.300 0.192 0.000 2.864 103 W HA 0.720 5.380 4.660 0.001 0.000 0.343 103 W C 0.387 176.987 176.519 0.134 0.000 1.109 103 W CA -1.217 56.204 57.345 0.127 0.000 1.192 103 W CB 1.731 31.216 29.460 0.042 0.000 1.426 103 W HN 0.717 nan 8.180 nan 0.000 0.529 104 G N 0.253 109.269 108.800 0.360 0.000 2.588 104 G HA2 0.274 4.235 3.960 0.001 0.000 0.281 104 G HA3 0.274 4.235 3.960 0.001 0.000 0.281 104 G C 0.500 175.590 174.900 0.317 0.000 1.236 104 G CA -0.421 44.829 45.100 0.250 0.000 0.969 104 G HN 0.629 nan 8.290 nan 0.000 0.504 105 Q N -1.068 118.865 119.800 0.221 0.000 2.378 105 Q HA 0.323 4.664 4.340 0.001 0.000 0.205 105 Q C 0.997 177.145 176.000 0.246 0.000 0.954 105 Q CA 0.499 56.426 55.803 0.206 0.000 0.901 105 Q CB -0.023 28.788 28.738 0.122 0.000 0.981 105 Q HN 1.435 nan 8.270 nan 0.000 0.483 106 G N 0.196 109.122 108.800 0.210 0.000 2.785 106 G HA2 -0.141 3.820 3.960 0.001 0.000 0.686 106 G HA3 -0.141 3.820 3.960 0.001 0.000 0.686 106 G C -0.888 173.961 174.900 -0.086 0.000 1.155 106 G CA -0.176 44.873 45.100 -0.085 0.000 0.760 106 G HN 0.240 nan 8.290 nan 0.000 0.624 107 T N 1.175 115.657 114.554 -0.119 0.000 2.928 107 T HA 0.557 4.907 4.350 0.001 0.000 0.296 107 T C -0.221 174.471 174.700 -0.013 0.000 1.000 107 T CA -0.426 61.656 62.100 -0.030 0.000 0.989 107 T CB 1.156 70.034 68.868 0.016 0.000 1.005 107 T HN 1.578 nan 8.240 nan 0.000 0.442 108 L N 6.450 127.670 121.223 -0.005 0.000 2.367 108 L HA 0.685 5.026 4.340 0.001 0.000 0.275 108 L C -0.973 175.925 176.870 0.045 0.000 1.129 108 L CA 0.204 55.061 54.840 0.029 0.000 0.839 108 L CB 0.770 42.839 42.059 0.017 0.000 1.133 108 L HN 0.459 nan 8.230 nan 0.000 0.453 109 V N 4.491 124.466 119.914 0.101 0.000 2.443 109 V HA 0.459 4.579 4.120 0.001 0.000 0.293 109 V C -0.114 176.028 176.094 0.080 0.000 1.021 109 V CA -0.512 61.813 62.300 0.040 0.000 0.848 109 V CB 1.754 33.526 31.823 -0.085 0.000 0.998 109 V HN 0.866 nan 8.190 nan 0.000 0.424 110 T N 4.413 118.990 114.554 0.039 0.000 2.771 110 T HA 0.518 4.869 4.350 0.001 0.000 0.281 110 T C -0.245 174.473 174.700 0.031 0.000 0.982 110 T CA -0.392 61.737 62.100 0.048 0.000 0.978 110 T CB 1.631 70.519 68.868 0.034 0.000 0.930 110 T HN 0.320 nan 8.240 nan 0.000 0.447 111 V N 3.398 123.339 119.914 0.045 0.000 2.333 111 V HA 0.652 4.773 4.120 0.001 0.000 0.274 111 V C 0.151 176.260 176.094 0.024 0.000 1.028 111 V CA -0.374 61.944 62.300 0.029 0.000 0.851 111 V CB 0.990 32.839 31.823 0.042 0.000 1.000 111 V HN 0.920 nan 8.190 nan 0.000 0.456 112 S N 3.271 118.979 115.700 0.012 0.000 2.536 112 S HA 0.675 5.146 4.470 0.001 0.000 0.271 112 S C 0.938 175.540 174.600 0.004 0.000 1.134 112 S CA 0.181 58.388 58.200 0.010 0.000 0.897 112 S CB 2.093 65.300 63.200 0.011 0.000 1.094 112 S HN 0.888 nan 8.310 nan 0.000 0.473 113 A N 3.025 125.847 122.820 0.003 0.000 1.978 113 A HA 0.368 4.689 4.320 0.001 0.000 0.220 113 A C 1.322 178.906 177.584 -0.001 0.000 1.170 113 A CA 1.614 53.651 52.037 0.000 0.000 0.636 113 A CB -1.050 17.950 19.000 0.001 0.000 0.810 113 A HN 1.240 nan 8.150 nan 0.000 0.448 114 A N 0.000 122.820 122.820 0.000 0.000 2.254 114 A HA 0.000 4.321 4.320 0.001 0.000 0.244 114 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 114 A CB 0.000 19.001 19.000 0.002 0.000 0.831 114 A HN 0.000 nan 8.150 nan 0.000 0.486