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 3duk_1_B DATA FIRST_RESID 0 DATA SEQUENCE GXSVKVSVDD IDGITEVLNV YXNAAESGTG EEXSAAFHKD ATIFGYVGDK DATA SEQUENCE LAFNGPIKDL YDWHNSNGPA KNVQSRITNI DIVGTVAHAR VEAENWTNFK DATA SEQUENCE FSDLFLLLKL DGKWTIVNKV FHLHA 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 0 G C 0.000 174.904 174.900 0.006 0.000 0.946 0 G CA 0.000 45.102 45.100 0.004 0.000 0.502 3 V N 1.258 121.196 119.914 0.041 0.000 3.621 3 V HA 0.505 4.625 4.120 -0.000 0.000 0.285 3 V C 0.700 176.822 176.094 0.047 0.000 1.346 3 V CA 0.144 62.475 62.300 0.052 0.000 1.104 3 V CB -0.623 31.228 31.823 0.047 0.000 0.913 3 V HN 0.737 nan 8.190 nan 0.000 0.432 4 K N 1.851 122.274 120.400 0.038 0.000 2.466 4 K HA 0.147 4.466 4.320 -0.000 0.000 0.278 4 K C -0.233 176.389 176.600 0.036 0.000 1.048 4 K CA -0.014 56.292 56.287 0.032 0.000 1.088 4 K CB 0.634 33.150 32.500 0.026 0.000 0.884 4 K HN 0.363 nan 8.250 nan 0.000 0.478 5 V N 5.188 125.119 119.914 0.028 0.000 2.450 5 V HA -0.016 4.104 4.120 -0.000 0.000 0.281 5 V C 0.374 176.479 176.094 0.018 0.000 1.019 5 V CA 0.049 62.362 62.300 0.022 0.000 1.062 5 V CB 0.423 32.250 31.823 0.007 0.000 0.979 5 V HN 0.891 nan 8.190 nan 0.000 0.477 6 S N 3.902 119.617 115.700 0.024 0.000 2.578 6 S HA 0.472 4.942 4.470 -0.000 0.000 0.301 6 S C 0.670 175.275 174.600 0.009 0.000 1.091 6 S CA -0.788 57.425 58.200 0.023 0.000 1.032 6 S CB 1.851 65.075 63.200 0.041 0.000 1.064 6 S HN 0.243 nan 8.310 nan 0.000 0.508 7 V N 1.478 121.396 119.914 0.006 0.000 2.720 7 V HA -0.141 3.979 4.120 -0.000 0.000 0.256 7 V C 2.313 178.408 176.094 0.001 0.000 1.082 7 V CA 2.339 64.637 62.300 -0.004 0.000 1.101 7 V CB -1.091 30.731 31.823 -0.001 0.000 0.693 7 V HN 1.030 nan 8.190 nan 0.000 0.479 8 D N 0.300 120.714 120.400 0.023 0.000 2.097 8 D HA -0.176 4.464 4.640 -0.000 0.000 0.197 8 D C 1.852 178.188 176.300 0.060 0.000 0.984 8 D CA 1.419 55.445 54.000 0.044 0.000 0.826 8 D CB -0.107 40.730 40.800 0.062 0.000 0.973 8 D HN 0.374 nan 8.370 nan 0.000 0.460 9 D N -0.299 120.143 120.400 0.070 0.000 2.183 9 D HA -0.057 4.583 4.640 -0.000 0.000 0.203 9 D C 2.254 178.440 176.300 -0.191 0.000 0.969 9 D CA 0.350 54.385 54.000 0.058 0.000 0.842 9 D CB -0.088 40.796 40.800 0.140 0.000 0.957 9 D HN 0.370 nan 8.370 nan 0.000 0.484 10 I N 1.121 121.611 120.570 -0.134 0.000 2.361 10 I HA -0.225 3.944 4.170 -0.000 0.000 0.251 10 I C 1.576 177.610 176.117 -0.138 0.000 1.133 10 I CA 1.022 62.226 61.300 -0.159 0.000 1.413 10 I CB -0.018 37.926 38.000 -0.093 0.000 1.073 10 I HN -0.157 nan 8.210 nan 0.000 0.424 11 D N 0.459 120.811 120.400 -0.080 0.000 2.249 11 D HA -0.026 4.614 4.640 -0.000 0.000 0.205 11 D C 2.158 178.433 176.300 -0.042 0.000 0.962 11 D CA 1.034 55.004 54.000 -0.050 0.000 0.860 11 D CB -0.114 40.678 40.800 -0.014 0.000 0.955 11 D HN 0.334 nan 8.370 nan 0.000 0.505 12 G N 0.548 109.329 108.800 -0.032 0.000 2.408 12 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.215 12 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.215 12 G C 1.725 176.585 174.900 -0.067 0.000 1.156 12 G CA 0.032 45.164 45.100 0.054 0.000 0.793 12 G HN 0.226 nan 8.290 nan 0.000 0.535 13 I N 0.940 121.311 120.570 -0.333 0.000 2.353 13 I HA -0.109 4.061 4.170 -0.000 0.000 0.248 13 I C 2.852 178.830 176.117 -0.233 0.000 1.119 13 I CA 1.121 62.182 61.300 -0.398 0.000 1.417 13 I CB -0.165 37.456 38.000 -0.632 0.000 1.078 13 I HN 0.061 nan 8.210 nan 0.000 0.421 14 T N -0.152 114.297 114.554 -0.176 0.000 2.821 14 T HA -0.154 4.196 4.350 -0.000 0.000 0.267 14 T C 1.766 176.417 174.700 -0.081 0.000 1.046 14 T CA 1.066 63.096 62.100 -0.116 0.000 1.139 14 T CB -0.138 68.679 68.868 -0.085 0.000 0.871 14 T HN 0.355 nan 8.240 nan 0.000 0.454 15 E N 0.242 120.406 120.200 -0.060 0.000 2.023 15 E HA -0.136 4.214 4.350 -0.000 0.000 0.196 15 E C 2.323 178.903 176.600 -0.034 0.000 1.003 15 E CA 1.268 57.651 56.400 -0.028 0.000 0.809 15 E CB -0.322 29.378 29.700 0.001 0.000 0.755 15 E HN 0.212 nan 8.360 nan 0.000 0.449 16 V N 1.171 121.058 119.914 -0.046 0.000 2.407 16 V HA -0.210 3.910 4.120 -0.000 0.000 0.248 16 V C 2.145 178.166 176.094 -0.121 0.000 1.055 16 V CA 1.390 63.650 62.300 -0.067 0.000 1.049 16 V CB -0.217 31.567 31.823 -0.064 0.000 0.662 16 V HN 0.263 nan 8.190 nan 0.000 0.455 17 L N 0.321 121.445 121.223 -0.164 0.000 2.141 17 L HA -0.118 4.222 4.340 -0.000 0.000 0.209 17 L C 2.372 179.229 176.870 -0.021 0.000 1.094 17 L CA 1.487 56.219 54.840 -0.179 0.000 0.763 17 L CB -0.749 41.179 42.059 -0.218 0.000 0.908 17 L HN 0.377 nan 8.230 nan 0.000 0.437 18 N N -0.323 118.362 118.700 -0.026 0.000 2.244 18 N HA -0.111 4.629 4.740 -0.000 0.000 0.183 18 N C 1.851 177.366 175.510 0.010 0.000 1.016 18 N CA 0.916 53.963 53.050 -0.005 0.000 0.866 18 N CB -0.237 38.240 38.487 -0.016 0.000 0.980 18 N HN 0.092 nan 8.380 nan 0.000 0.430 19 V N 0.562 120.488 119.914 0.020 0.000 2.594 19 V HA -0.168 3.952 4.120 -0.000 0.000 0.253 19 V C 1.188 177.341 176.094 0.098 0.000 1.069 19 V CA 0.954 63.280 62.300 0.044 0.000 1.082 19 V CB -0.671 31.178 31.823 0.044 0.000 0.680 19 V HN 0.299 nan 8.190 nan 0.000 0.469 23 A N 1.002 123.769 122.820 -0.087 0.000 2.014 23 A HA 0.334 4.654 4.320 -0.000 0.000 0.218 23 A C 2.077 179.609 177.584 -0.086 0.000 1.163 23 A CA 1.965 53.984 52.037 -0.030 0.000 0.652 23 A CB -0.419 18.604 19.000 0.038 0.000 0.808 23 A HN 0.310 nan 8.150 nan 0.000 0.449 24 A N -0.640 121.957 122.820 -0.372 0.000 2.066 24 A HA -0.057 4.263 4.320 -0.000 0.000 0.218 24 A C 1.954 179.235 177.584 -0.506 0.000 1.157 24 A CA 1.526 53.145 52.037 -0.697 0.000 0.670 24 A CB -0.237 18.046 19.000 -1.195 0.000 0.804 24 A HN 0.647 nan 8.150 nan 0.000 0.453 25 E N -1.398 118.613 120.200 -0.317 0.000 2.201 25 E HA 0.060 4.410 4.350 -0.000 0.000 0.193 25 E C 0.884 177.404 176.600 -0.133 0.000 0.957 25 E CA 0.913 57.170 56.400 -0.238 0.000 0.858 25 E CB 0.419 30.007 29.700 -0.187 0.000 0.816 25 E HN 0.435 nan 8.360 nan 0.000 0.475 26 S N -0.730 114.921 115.700 -0.082 0.000 2.817 26 S HA 0.309 4.779 4.470 -0.000 0.000 0.262 26 S C 0.096 174.683 174.600 -0.023 0.000 1.051 26 S CA -0.033 58.134 58.200 -0.055 0.000 1.185 26 S CB 1.650 64.820 63.200 -0.051 0.000 1.152 26 S HN 0.291 nan 8.310 nan 0.000 0.653 27 G N 1.436 110.252 108.800 0.026 0.000 2.667 27 G HA2 0.604 4.564 3.960 -0.000 0.000 0.310 27 G HA3 0.604 4.564 3.960 -0.000 0.000 0.310 27 G C -0.155 174.811 174.900 0.111 0.000 1.259 27 G CA -0.276 44.859 45.100 0.057 0.000 1.019 27 G HN 0.222 nan 8.290 nan 0.000 0.496 28 T N -3.391 111.223 114.554 0.100 0.000 2.880 28 T HA 0.514 4.863 4.350 -0.000 0.000 0.279 28 T C 1.668 176.523 174.700 0.260 0.000 0.990 28 T CA 0.500 62.667 62.100 0.111 0.000 0.938 28 T CB 1.256 70.147 68.868 0.038 0.000 1.206 28 T HN 0.803 nan 8.240 nan 0.000 0.573 29 G N -0.759 108.192 108.800 0.251 0.000 2.421 29 G HA2 0.080 4.040 3.960 -0.000 0.000 0.217 29 G HA3 0.080 4.040 3.960 -0.000 0.000 0.217 29 G C 1.620 176.522 174.900 0.003 0.000 1.143 29 G CA 1.031 46.311 45.100 0.300 0.000 0.784 29 G HN 1.020 nan 8.290 nan 0.000 0.541 30 E N 1.011 121.188 120.200 -0.038 0.000 2.152 30 E HA 0.083 4.433 4.350 -0.000 0.000 0.192 30 E C 1.365 177.912 176.600 -0.089 0.000 0.983 30 E CA 0.897 57.215 56.400 -0.137 0.000 0.818 30 E CB -0.328 29.333 29.700 -0.066 0.000 0.758 30 E HN 0.688 nan 8.360 nan 0.000 0.467 34 A N 1.304 124.192 122.820 0.113 0.000 2.070 34 A HA 0.476 4.796 4.320 -0.000 0.000 0.220 34 A C 1.946 179.602 177.584 0.120 0.000 1.159 34 A CA 1.702 53.794 52.037 0.092 0.000 0.656 34 A CB -0.731 18.303 19.000 0.057 0.000 0.800 34 A HN 1.129 nan 8.150 nan 0.000 0.453 35 A N -1.898 121.039 122.820 0.196 0.000 2.308 35 A HA 0.557 4.877 4.320 -0.000 0.000 0.217 35 A C 0.055 177.524 177.584 -0.193 0.000 1.216 35 A CA -0.132 51.899 52.037 -0.011 0.000 0.864 35 A CB -0.066 18.883 19.000 -0.086 0.000 0.902 35 A HN 0.289 nan 8.150 nan 0.000 0.499 36 F N -0.933 119.098 119.950 0.135 0.000 2.546 36 F HA 0.375 4.902 4.527 -0.000 0.000 0.320 36 F C 0.672 176.577 175.800 0.176 0.000 1.076 36 F CA -1.112 56.998 58.000 0.183 0.000 0.928 36 F CB 0.865 40.036 39.000 0.285 0.000 1.189 36 F HN 0.172 nan 8.300 nan 0.000 0.465 37 H N 1.751 120.981 119.070 0.266 0.000 2.836 37 H HA 0.115 4.671 4.556 -0.000 0.000 0.368 37 H C 1.029 176.477 175.328 0.200 0.000 1.164 37 H CA 0.867 57.023 56.048 0.181 0.000 1.425 37 H CB 1.300 31.146 29.762 0.141 0.000 1.414 37 H HN 0.824 nan 8.280 nan 0.000 0.614 38 K N 2.621 122.907 120.400 -0.189 0.000 2.209 38 K HA -0.103 4.216 4.320 -0.000 0.000 0.204 38 K C 0.719 177.437 176.600 0.197 0.000 1.048 38 K CA 1.918 58.206 56.287 0.002 0.000 0.940 38 K CB 0.086 32.514 32.500 -0.119 0.000 0.729 38 K HN 0.666 nan 8.250 nan 0.000 0.451 39 D N -0.666 120.001 120.400 0.445 0.000 2.670 39 D HA 0.352 4.992 4.640 -0.000 0.000 0.255 39 D C -0.007 176.446 176.300 0.255 0.000 1.286 39 D CA 0.100 54.290 54.000 0.316 0.000 0.830 39 D CB 0.194 41.166 40.800 0.287 0.000 1.065 39 D HN 0.530 nan 8.370 nan 0.000 0.486 40 A N 0.879 123.875 122.820 0.295 0.000 2.448 40 A HA 0.490 4.810 4.320 -0.000 0.000 0.239 40 A C 0.898 178.557 177.584 0.125 0.000 1.080 40 A CA 0.062 52.250 52.037 0.252 0.000 0.779 40 A CB 0.267 19.517 19.000 0.415 0.000 1.026 40 A HN 0.199 nan 8.150 nan 0.000 0.499 41 T N -1.403 113.215 114.554 0.106 0.000 2.916 41 T HA 0.690 5.040 4.350 -0.000 0.000 0.292 41 T C -0.565 174.108 174.700 -0.044 0.000 1.064 41 T CA -0.532 61.563 62.100 -0.008 0.000 1.011 41 T CB 1.311 70.212 68.868 0.056 0.000 1.152 41 T HN 1.049 nan 8.240 nan 0.000 0.510 42 I N 1.389 121.820 120.570 -0.233 0.000 2.586 42 I HA 0.608 4.778 4.170 -0.000 0.000 0.288 42 I C -2.042 173.858 176.117 -0.362 0.000 1.147 42 I CA -1.135 60.051 61.300 -0.189 0.000 1.047 42 I CB 1.117 38.990 38.000 -0.210 0.000 1.244 42 I HN 0.701 nan 8.210 nan 0.000 0.429 43 F N 5.271 125.167 119.950 -0.089 0.000 2.522 43 F HA 0.929 5.456 4.527 -0.000 0.000 0.324 43 F C 0.588 176.160 175.800 -0.380 0.000 1.077 43 F CA -0.573 57.333 58.000 -0.157 0.000 0.944 43 F CB 2.333 41.233 39.000 -0.167 0.000 1.175 43 F HN 0.483 nan 8.300 nan 0.000 0.468 44 G N 1.095 109.705 108.800 -0.317 0.000 2.473 44 G HA2 0.379 4.339 3.960 -0.000 0.000 0.298 44 G HA3 0.379 4.339 3.960 -0.000 0.000 0.298 44 G C -2.535 172.056 174.900 -0.515 0.000 1.575 44 G CA -0.808 43.738 45.100 -0.925 0.000 0.846 44 G HN 0.353 nan 8.290 nan 0.000 0.585 45 Y N 0.072 120.130 120.300 -0.404 0.000 2.323 45 Y HA 0.521 5.071 4.550 -0.000 0.000 0.331 45 Y C 0.488 176.352 175.900 -0.061 0.000 1.092 45 Y CA -0.471 57.539 58.100 -0.151 0.000 1.150 45 Y CB 2.381 40.766 38.460 -0.126 0.000 1.200 45 Y HN 0.320 nan 8.280 nan 0.000 0.472 46 V N 4.306 124.312 119.914 0.154 0.000 2.266 46 V HA 0.597 4.717 4.120 -0.000 0.000 0.271 46 V C 0.552 176.694 176.094 0.080 0.000 1.032 46 V CA 0.022 62.379 62.300 0.096 0.000 0.806 46 V CB 0.088 31.943 31.823 0.054 0.000 1.052 46 V HN 1.136 nan 8.190 nan 0.000 0.449 47 G N 4.134 112.968 108.800 0.057 0.000 2.509 47 G HA2 -0.257 3.702 3.960 -0.000 0.000 0.256 47 G HA3 -0.257 3.702 3.960 -0.000 0.000 0.256 47 G C 0.515 175.444 174.900 0.050 0.000 1.152 47 G CA 0.842 45.963 45.100 0.035 0.000 0.951 47 G HN 0.782 nan 8.290 nan 0.000 0.559 48 D N 0.362 120.793 120.400 0.052 0.000 2.348 48 D HA 0.595 5.235 4.640 -0.000 0.000 0.211 48 D C 1.357 177.787 176.300 0.216 0.000 0.998 48 D CA 2.319 56.352 54.000 0.055 0.000 0.873 48 D CB -0.328 40.483 40.800 0.018 0.000 0.925 48 D HN 1.373 nan 8.370 nan 0.000 0.524 49 K N 0.144 120.657 120.400 0.189 0.000 2.172 49 K HA 0.682 5.002 4.320 -0.000 0.000 0.276 49 K C -0.053 176.595 176.600 0.081 0.000 1.013 49 K CA -0.621 55.742 56.287 0.126 0.000 0.913 49 K CB 1.013 33.533 32.500 0.033 0.000 1.055 49 K HN 0.366 nan 8.250 nan 0.000 0.461 50 L N 3.508 124.654 121.223 -0.129 0.000 2.384 50 L HA 0.374 4.714 4.340 -0.000 0.000 0.258 50 L C 1.760 178.476 176.870 -0.256 0.000 1.266 50 L CA 0.315 54.884 54.840 -0.451 0.000 1.162 50 L CB -0.408 41.337 42.059 -0.523 0.000 1.375 50 L HN 0.844 nan 8.230 nan 0.000 0.420 51 A N 3.541 126.239 122.820 -0.204 0.000 1.908 51 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 51 A C 0.683 177.937 177.584 -0.551 0.000 1.181 51 A CA 1.266 53.099 52.037 -0.340 0.000 0.627 51 A CB -0.587 18.197 19.000 -0.361 0.000 0.818 51 A HN 0.488 nan 8.150 nan 0.000 0.445 52 F N 0.289 120.114 119.950 -0.209 0.000 2.388 52 F HA 0.382 4.909 4.527 -0.000 0.000 0.358 52 F C 0.480 176.087 175.800 -0.320 0.000 1.122 52 F CA -0.894 56.962 58.000 -0.241 0.000 1.056 52 F CB 1.091 39.990 39.000 -0.167 0.000 1.155 52 F HN 0.314 nan 8.300 nan 0.000 0.461 53 N N 0.883 119.433 118.700 -0.250 0.000 2.365 53 N HA 0.458 5.198 4.740 -0.000 0.000 0.257 53 N C 0.548 175.686 175.510 -0.620 0.000 1.287 53 N CA 0.113 52.980 53.050 -0.305 0.000 0.882 53 N CB 1.004 39.419 38.487 -0.119 0.000 1.250 53 N HN 0.727 nan 8.380 nan 0.000 0.507 54 G N 0.064 108.321 108.800 -0.905 0.000 3.432 54 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.188 54 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.188 54 G C -2.613 172.050 174.900 -0.396 0.000 2.301 54 G CA -0.544 44.072 45.100 -0.806 0.000 1.337 54 G HN 0.289 nan 8.290 nan 0.000 0.406 55 P HA 0.279 nan 4.420 nan 0.000 0.258 55 P C 0.647 177.852 177.300 -0.159 0.000 1.172 55 P CA 0.132 63.149 63.100 -0.138 0.000 0.762 55 P CB 0.761 32.401 31.700 -0.100 0.000 0.764 56 I N 4.423 124.896 120.570 -0.162 0.000 2.928 56 I HA -0.116 4.054 4.170 -0.000 0.000 0.266 56 I C 1.987 177.815 176.117 -0.481 0.000 1.234 56 I CA 1.143 62.243 61.300 -0.333 0.000 1.483 56 I CB -0.443 37.395 38.000 -0.271 0.000 1.097 56 I HN 0.258 nan 8.210 nan 0.000 0.455 57 K N 0.442 120.749 120.400 -0.156 0.000 2.113 57 K HA -0.248 4.072 4.320 -0.000 0.000 0.208 57 K C 1.460 178.032 176.600 -0.047 0.000 1.047 57 K CA 1.965 58.249 56.287 -0.004 0.000 0.928 57 K CB -0.144 32.389 32.500 0.054 0.000 0.716 57 K HN 0.311 nan 8.250 nan 0.000 0.446 58 D N 0.839 121.195 120.400 -0.074 0.000 2.144 58 D HA -0.163 4.476 4.640 -0.000 0.000 0.199 58 D C 1.814 178.197 176.300 0.139 0.000 0.984 58 D CA 0.690 54.692 54.000 0.005 0.000 0.834 58 D CB -0.131 40.636 40.800 -0.055 0.000 0.955 58 D HN 0.181 nan 8.370 nan 0.000 0.465 59 L N 0.112 121.323 121.223 -0.021 0.000 2.027 59 L HA -0.192 4.148 4.340 -0.000 0.000 0.206 59 L C 1.926 178.890 176.870 0.158 0.000 1.074 59 L CA 1.616 56.453 54.840 -0.006 0.000 0.745 59 L CB -0.792 41.001 42.059 -0.444 0.000 0.898 59 L HN -0.010 nan 8.230 nan 0.000 0.433 60 Y N -0.367 120.033 120.300 0.167 0.000 2.293 60 Y HA -0.155 4.395 4.550 -0.000 0.000 0.291 60 Y C 2.474 178.496 175.900 0.202 0.000 1.137 60 Y CA 0.884 59.090 58.100 0.177 0.000 1.202 60 Y CB -1.169 37.346 38.460 0.091 0.000 0.990 60 Y HN 0.263 nan 8.280 nan 0.000 0.537 61 D N -1.137 119.445 120.400 0.302 0.000 2.117 61 D HA -0.192 4.447 4.640 -0.000 0.000 0.198 61 D C 1.904 178.355 176.300 0.251 0.000 0.982 61 D CA 1.111 55.244 54.000 0.222 0.000 0.828 61 D CB -0.665 40.228 40.800 0.156 0.000 0.967 61 D HN 0.537 nan 8.370 nan 0.000 0.464 62 W N 0.496 121.888 121.300 0.152 0.000 2.519 62 W HA -0.117 4.543 4.660 -0.000 0.000 0.266 62 W C 2.058 178.725 176.519 0.247 0.000 1.253 62 W CA 0.977 58.427 57.345 0.174 0.000 1.274 62 W CB -0.181 29.410 29.460 0.219 0.000 1.114 62 W HN 0.050 nan 8.180 nan 0.000 0.596 63 H N -0.212 118.935 119.070 0.128 0.000 2.525 63 H HA 0.059 4.614 4.556 -0.000 0.000 0.275 63 H C 1.851 177.129 175.328 -0.083 0.000 0.984 63 H CA 1.651 57.661 56.048 -0.064 0.000 1.264 63 H CB -0.300 29.620 29.762 0.264 0.000 1.432 63 H HN -0.008 nan 8.280 nan 0.000 0.549 64 N N -0.512 118.170 118.700 -0.030 0.000 2.207 64 N HA -0.083 4.657 4.740 -0.000 0.000 0.182 64 N C 1.856 177.286 175.510 -0.135 0.000 1.020 64 N CA 1.249 54.248 53.050 -0.085 0.000 0.858 64 N CB -0.086 38.412 38.487 0.018 0.000 0.991 64 N HN 0.232 nan 8.380 nan 0.000 0.427 65 S N 1.065 116.693 115.700 -0.120 0.000 2.345 65 S HA -0.098 4.372 4.470 -0.000 0.000 0.220 65 S C 1.747 176.226 174.600 -0.202 0.000 1.031 65 S CA 0.997 59.125 58.200 -0.121 0.000 0.996 65 S CB -0.407 62.756 63.200 -0.063 0.000 0.882 65 S HN 0.370 nan 8.310 nan 0.000 0.445 66 N N 0.886 119.354 118.700 -0.387 0.000 2.244 66 N HA 0.075 4.815 4.740 -0.000 0.000 0.183 66 N C 0.712 176.047 175.510 -0.291 0.000 1.016 66 N CA 1.054 53.866 53.050 -0.397 0.000 0.866 66 N CB -0.340 37.640 38.487 -0.845 0.000 0.980 66 N HN 0.484 nan 8.380 nan 0.000 0.430 67 G N -0.961 107.615 108.800 -0.375 0.000 2.795 67 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.664 67 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.664 67 G C -2.694 171.959 174.900 -0.413 0.000 1.381 67 G CA -0.563 44.328 45.100 -0.348 0.000 0.853 67 G HN 0.208 nan 8.290 nan 0.000 0.545 68 P HA 0.464 nan 4.420 nan 0.000 0.271 68 P C 0.010 177.214 177.300 -0.160 0.000 1.216 68 P CA 0.690 63.654 63.100 -0.227 0.000 0.776 68 P CB 1.017 32.624 31.700 -0.154 0.000 0.881 69 A N 2.574 125.270 122.820 -0.206 0.000 2.923 69 A HA 0.429 4.749 4.320 -0.000 0.000 0.306 69 A C 1.641 179.121 177.584 -0.172 0.000 1.542 69 A CA -0.192 51.723 52.037 -0.203 0.000 1.225 69 A CB -0.929 17.835 19.000 -0.394 0.000 1.147 69 A HN 0.470 nan 8.150 nan 0.000 0.542 70 K N 1.188 121.521 120.400 -0.112 0.000 2.211 70 K HA -0.148 4.172 4.320 -0.000 0.000 0.204 70 K C 0.956 177.512 176.600 -0.075 0.000 1.047 70 K CA 1.984 58.217 56.287 -0.090 0.000 0.935 70 K CB -0.542 31.917 32.500 -0.068 0.000 0.728 70 K HN 0.677 nan 8.250 nan 0.000 0.452 71 N N -0.035 118.627 118.700 -0.062 0.000 2.270 71 N HA 0.074 4.814 4.740 -0.000 0.000 0.198 71 N C -0.085 175.409 175.510 -0.026 0.000 1.117 71 N CA -0.034 52.993 53.050 -0.038 0.000 0.845 71 N CB 0.562 39.034 38.487 -0.025 0.000 0.980 71 N HN 0.280 nan 8.380 nan 0.000 0.486 72 V N 1.875 121.758 119.914 -0.052 0.000 2.637 72 V HA 0.032 4.152 4.120 -0.000 0.000 0.296 72 V C -0.368 175.721 176.094 -0.007 0.000 1.046 72 V CA 0.101 62.391 62.300 -0.017 0.000 1.066 72 V CB 0.964 32.718 31.823 -0.115 0.000 0.968 72 V HN 0.118 nan 8.190 nan 0.000 0.483 73 Q N 4.727 124.553 119.800 0.042 0.000 2.348 73 Q HA 0.453 4.792 4.340 -0.000 0.000 0.265 73 Q C -0.664 175.383 176.000 0.079 0.000 0.998 73 Q CA 0.061 55.889 55.803 0.040 0.000 0.831 73 Q CB 1.706 30.466 28.738 0.037 0.000 1.251 73 Q HN 0.780 nan 8.270 nan 0.000 0.456 74 S N 2.766 118.506 115.700 0.067 0.000 2.532 74 S HA 0.775 5.245 4.470 -0.000 0.000 0.301 74 S C -1.021 173.633 174.600 0.091 0.000 1.083 74 S CA -0.615 57.651 58.200 0.111 0.000 1.025 74 S CB 0.829 64.090 63.200 0.102 0.000 1.056 74 S HN 0.397 nan 8.310 nan 0.000 0.494 75 R N 3.049 123.619 120.500 0.117 0.000 2.522 75 R HA 0.390 4.730 4.340 -0.000 0.000 0.283 75 R C -1.125 175.236 176.300 0.102 0.000 1.074 75 R CA -0.481 55.671 56.100 0.087 0.000 0.925 75 R CB 0.908 31.250 30.300 0.070 0.000 1.205 75 R HN 0.655 nan 8.270 nan 0.000 0.436 76 I N 2.163 122.775 120.570 0.070 0.000 2.556 76 I HA 0.032 4.202 4.170 -0.000 0.000 0.284 76 I C 1.555 177.699 176.117 0.044 0.000 1.114 76 I CA 0.395 61.728 61.300 0.056 0.000 1.418 76 I CB 1.014 39.019 38.000 0.007 0.000 1.394 76 I HN 0.738 nan 8.210 nan 0.000 0.552 77 T N 0.357 114.940 114.554 0.049 0.000 2.959 77 T HA 0.181 4.531 4.350 -0.000 0.000 0.254 77 T C 0.333 175.049 174.700 0.027 0.000 1.003 77 T CA -0.226 61.900 62.100 0.043 0.000 0.950 77 T CB 0.130 69.037 68.868 0.065 0.000 1.090 77 T HN 0.504 nan 8.240 nan 0.000 0.503 78 N N 0.387 119.089 118.700 0.004 0.000 2.455 78 N HA 0.447 5.187 4.740 -0.000 0.000 0.285 78 N C -2.068 173.396 175.510 -0.077 0.000 1.080 78 N CA -0.646 52.397 53.050 -0.012 0.000 0.932 78 N CB 1.593 40.103 38.487 0.038 0.000 1.610 78 N HN 0.303 nan 8.380 nan 0.000 0.493 79 I N 1.732 122.261 120.570 -0.068 0.000 2.420 79 I HA 0.257 4.427 4.170 -0.000 0.000 0.282 79 I C -0.764 175.312 176.117 -0.067 0.000 1.019 79 I CA -0.697 60.535 61.300 -0.114 0.000 1.130 79 I CB 1.530 39.443 38.000 -0.145 0.000 1.262 79 I HN 0.359 nan 8.210 nan 0.000 0.454 80 D N 7.918 128.300 120.400 -0.030 0.000 2.427 80 D HA 0.515 5.155 4.640 -0.000 0.000 0.226 80 D C -0.627 175.671 176.300 -0.003 0.000 1.076 80 D CA -0.139 53.874 54.000 0.023 0.000 0.849 80 D CB 0.929 41.798 40.800 0.115 0.000 1.052 80 D HN 0.301 nan 8.370 nan 0.000 0.515 81 I N 2.725 123.280 120.570 -0.025 0.000 2.441 81 I HA 0.408 4.578 4.170 -0.000 0.000 0.295 81 I C -0.357 175.794 176.117 0.056 0.000 0.994 81 I CA -1.221 60.066 61.300 -0.020 0.000 1.144 81 I CB 2.293 40.241 38.000 -0.085 0.000 1.314 81 I HN 0.074 nan 8.210 nan 0.000 0.445 82 V N 6.492 126.476 119.914 0.117 0.000 2.538 82 V HA 0.620 4.740 4.120 -0.000 0.000 0.265 82 V C 0.430 176.616 176.094 0.154 0.000 0.977 82 V CA 0.762 63.130 62.300 0.113 0.000 0.852 82 V CB 0.165 32.036 31.823 0.081 0.000 1.058 82 V HN 1.132 nan 8.190 nan 0.000 0.462 83 G N 5.300 114.203 108.800 0.170 0.000 2.889 83 G HA2 -0.404 3.556 3.960 -0.000 0.000 0.308 83 G HA3 -0.404 3.556 3.960 -0.000 0.000 0.308 83 G C 1.084 176.092 174.900 0.179 0.000 1.248 83 G CA 1.189 46.377 45.100 0.146 0.000 0.982 83 G HN 1.804 nan 8.290 nan 0.000 0.571 84 T N -0.684 113.924 114.554 0.090 0.000 3.044 84 T HA 0.528 4.878 4.350 -0.000 0.000 0.250 84 T C 1.032 175.749 174.700 0.029 0.000 1.081 84 T CA 1.444 63.507 62.100 -0.060 0.000 1.040 84 T CB 0.032 68.853 68.868 -0.078 0.000 0.962 84 T HN 1.953 nan 8.240 nan 0.000 0.506 85 V N -1.839 118.223 119.914 0.247 0.000 3.113 85 V HA 1.024 5.143 4.120 -0.000 0.000 0.316 85 V C -0.702 175.622 176.094 0.384 0.000 1.125 85 V CA -1.252 61.244 62.300 0.326 0.000 1.026 85 V CB 1.292 33.215 31.823 0.166 0.000 1.080 85 V HN 0.573 nan 8.190 nan 0.000 0.444 86 A N 0.642 123.634 122.820 0.287 0.000 2.608 86 A HA 0.792 5.111 4.320 -0.000 0.000 0.292 86 A C -1.524 176.143 177.584 0.138 0.000 1.066 86 A CA -0.437 51.669 52.037 0.115 0.000 0.676 86 A CB 1.458 20.358 19.000 -0.167 0.000 1.277 86 A HN 1.836 nan 8.150 nan 0.000 0.413 87 H N 0.351 119.429 119.070 0.015 0.000 2.569 87 H HA 0.865 5.420 4.556 -0.000 0.000 0.357 87 H C -0.478 174.866 175.328 0.027 0.000 1.153 87 H CA 0.131 56.203 56.048 0.041 0.000 1.193 87 H CB 1.747 31.531 29.762 0.038 0.000 1.602 87 H HN 1.315 nan 8.280 nan 0.000 0.523 88 A N 4.548 126.977 122.820 -0.650 0.000 2.549 88 A HA 0.608 4.928 4.320 -0.000 0.000 0.297 88 A C -1.179 176.187 177.584 -0.363 0.000 1.061 88 A CA -0.889 50.868 52.037 -0.468 0.000 0.690 88 A CB 1.534 20.413 19.000 -0.201 0.000 1.287 88 A HN 0.802 nan 8.150 nan 0.000 0.402 89 R N 1.018 121.418 120.500 -0.166 0.000 2.637 89 R HA 0.785 5.125 4.340 -0.000 0.000 0.291 89 R C -1.849 174.553 176.300 0.170 0.000 0.963 89 R CA -0.378 55.753 56.100 0.053 0.000 0.901 89 R CB 1.928 32.274 30.300 0.076 0.000 1.160 89 R HN 0.561 nan 8.270 nan 0.000 0.457 90 V N 3.095 123.174 119.914 0.275 0.000 2.760 90 V HA 0.367 4.487 4.120 -0.000 0.000 0.309 90 V C -0.967 175.300 176.094 0.289 0.000 1.077 90 V CA -0.919 61.565 62.300 0.306 0.000 0.910 90 V CB 2.120 34.232 31.823 0.482 0.000 1.008 90 V HN 0.760 nan 8.190 nan 0.000 0.424 91 E N 2.855 123.198 120.200 0.239 0.000 2.133 91 E HA 0.710 5.059 4.350 -0.000 0.000 0.274 91 E C -0.392 176.361 176.600 0.256 0.000 0.930 91 E CA -0.337 56.199 56.400 0.227 0.000 0.770 91 E CB 2.277 32.063 29.700 0.144 0.000 1.104 91 E HN 0.799 nan 8.360 nan 0.000 0.403 92 A N 3.469 126.492 122.820 0.338 0.000 2.330 92 A HA 0.600 4.919 4.320 -0.000 0.000 0.327 92 A C -0.264 177.491 177.584 0.285 0.000 1.155 92 A CA -0.570 51.703 52.037 0.393 0.000 0.803 92 A CB 1.093 20.525 19.000 0.720 0.000 1.208 92 A HN 0.568 nan 8.150 nan 0.000 0.477 93 E N 0.903 121.234 120.200 0.219 0.000 2.317 93 E HA 0.319 4.668 4.350 -0.000 0.000 0.270 93 E C -0.631 176.062 176.600 0.156 0.000 0.885 93 E CA -1.013 55.470 56.400 0.138 0.000 0.760 93 E CB 1.424 31.164 29.700 0.067 0.000 1.227 93 E HN 0.711 nan 8.360 nan 0.000 0.434 94 N N 1.799 120.571 118.700 0.121 0.000 2.721 94 N HA -0.187 4.553 4.740 -0.000 0.000 0.249 94 N C -1.180 174.444 175.510 0.191 0.000 1.072 94 N CA 0.304 53.414 53.050 0.100 0.000 0.710 94 N CB -0.538 37.976 38.487 0.045 0.000 0.993 94 N HN 0.576 nan 8.380 nan 0.000 0.547 95 W N 2.225 123.602 121.300 0.129 0.000 2.429 95 W HA 0.250 4.910 4.660 -0.000 0.000 0.431 95 W C 0.494 177.115 176.519 0.169 0.000 1.038 95 W CA 1.385 58.892 57.345 0.269 0.000 1.635 95 W CB -1.449 28.378 29.460 0.611 0.000 1.721 95 W HN 0.464 nan 8.180 nan 0.000 0.366 96 T N 1.310 116.027 114.554 0.270 0.000 3.852 96 T HA -0.373 3.977 4.350 -0.000 0.000 0.361 96 T C 0.895 175.366 174.700 -0.383 0.000 0.759 96 T CA 1.340 63.430 62.100 -0.016 0.000 1.899 96 T CB -2.077 66.832 68.868 0.068 0.000 1.822 96 T HN 0.824 nan 8.240 nan 0.000 0.778 97 N N -1.489 117.095 118.700 -0.194 0.000 2.965 97 N HA -0.175 4.565 4.740 -0.000 0.000 0.232 97 N C -0.595 174.807 175.510 -0.180 0.000 0.913 97 N CA 1.081 54.002 53.050 -0.215 0.000 0.981 97 N CB -1.107 37.220 38.487 -0.267 0.000 1.077 97 N HN 0.585 nan 8.380 nan 0.000 0.589 98 F N 1.931 121.911 119.950 0.051 0.000 2.377 98 F HA 0.454 4.981 4.527 -0.000 0.000 0.328 98 F C 0.881 176.459 175.800 -0.370 0.000 1.094 98 F CA -0.190 57.658 58.000 -0.252 0.000 1.093 98 F CB 0.994 39.709 39.000 -0.474 0.000 1.214 98 F HN -0.134 nan 8.300 nan 0.000 0.518 99 K N 2.770 122.983 120.400 -0.313 0.000 2.358 99 K HA 0.550 4.870 4.320 -0.000 0.000 0.260 99 K C -1.904 174.526 176.600 -0.284 0.000 0.956 99 K CA -0.321 55.842 56.287 -0.206 0.000 0.834 99 K CB 0.702 33.150 32.500 -0.086 0.000 1.102 99 K HN 0.425 nan 8.250 nan 0.000 0.431 100 F N 0.554 120.651 119.950 0.245 0.000 2.579 100 F HA 0.424 4.951 4.527 -0.000 0.000 0.324 100 F C 0.086 176.072 175.800 0.311 0.000 1.058 100 F CA -0.793 57.350 58.000 0.239 0.000 0.944 100 F CB 2.415 41.426 39.000 0.018 0.000 1.245 100 F HN 0.259 nan 8.300 nan 0.000 0.477 101 S N 1.142 117.175 115.700 0.555 0.000 2.659 101 S HA 0.382 4.852 4.470 -0.000 0.000 0.312 101 S C -1.591 173.165 174.600 0.260 0.000 1.114 101 S CA -0.772 57.670 58.200 0.404 0.000 1.063 101 S CB 0.848 64.314 63.200 0.443 0.000 0.996 101 S HN 0.356 nan 8.310 nan 0.000 0.478 102 D N 2.916 123.411 120.400 0.158 0.000 2.303 102 D HA 0.389 5.029 4.640 -0.000 0.000 0.236 102 D C -0.590 175.536 176.300 -0.290 0.000 1.068 102 D CA -0.216 53.696 54.000 -0.147 0.000 0.830 102 D CB 1.248 41.941 40.800 -0.177 0.000 1.109 102 D HN 0.359 nan 8.370 nan 0.000 0.496 103 L N 3.029 124.055 121.223 -0.329 0.000 2.287 103 L HA 0.470 4.810 4.340 -0.000 0.000 0.287 103 L C -0.467 176.232 176.870 -0.286 0.000 1.022 103 L CA -0.733 54.034 54.840 -0.122 0.000 0.814 103 L CB 0.562 42.672 42.059 0.086 0.000 1.217 103 L HN 0.134 nan 8.230 nan 0.000 0.420 104 F N 3.265 123.248 119.950 0.056 0.000 2.538 104 F HA 0.630 5.157 4.527 -0.000 0.000 0.325 104 F C -0.069 175.791 175.800 0.101 0.000 1.066 104 F CA -0.675 57.335 58.000 0.017 0.000 0.946 104 F CB 1.765 40.699 39.000 -0.110 0.000 1.199 104 F HN 0.169 nan 8.300 nan 0.000 0.473 105 L N 3.753 125.149 121.223 0.288 0.000 2.362 105 L HA 0.607 4.947 4.340 -0.000 0.000 0.275 105 L C -1.105 175.874 176.870 0.181 0.000 0.998 105 L CA -0.734 54.236 54.840 0.218 0.000 0.820 105 L CB 1.710 43.868 42.059 0.166 0.000 1.270 105 L HN 0.443 nan 8.230 nan 0.000 0.415 106 L N 3.410 124.742 121.223 0.182 0.000 2.286 106 L HA 0.699 5.039 4.340 -0.000 0.000 0.265 106 L C -0.880 176.175 176.870 0.310 0.000 1.012 106 L CA -0.611 54.362 54.840 0.222 0.000 0.818 106 L CB 2.022 44.209 42.059 0.213 0.000 1.337 106 L HN 0.352 nan 8.230 nan 0.000 0.438 107 L N 0.685 122.084 121.223 0.293 0.000 2.455 107 L HA 0.447 4.787 4.340 -0.000 0.000 0.264 107 L C -0.605 176.158 176.870 -0.179 0.000 0.968 107 L CA -0.427 54.464 54.840 0.084 0.000 0.827 107 L CB 1.750 43.817 42.059 0.014 0.000 1.317 107 L HN 0.510 nan 8.230 nan 0.000 0.407 108 K N 4.520 124.515 120.400 -0.675 0.000 2.307 108 K HA 0.265 4.585 4.320 -0.000 0.000 0.240 108 K C -0.581 175.749 176.600 -0.450 0.000 1.214 108 K CA -0.571 55.104 56.287 -1.020 0.000 1.149 108 K CB -0.035 31.597 32.500 -1.447 0.000 1.668 108 K HN 0.608 nan 8.250 nan 0.000 0.314 109 L N 3.269 124.347 121.223 -0.241 0.000 2.623 109 L HA 0.053 4.393 4.340 -0.000 0.000 0.281 109 L C 0.137 176.940 176.870 -0.111 0.000 1.150 109 L CA 1.999 56.777 54.840 -0.103 0.000 0.965 109 L CB -0.788 41.285 42.059 0.022 0.000 1.303 109 L HN 0.814 nan 8.230 nan 0.000 0.467 110 D N 2.125 122.455 120.400 -0.116 0.000 2.800 110 D HA -0.002 4.637 4.640 -0.000 0.000 0.232 110 D C 1.343 177.576 176.300 -0.113 0.000 1.137 110 D CA 1.110 55.056 54.000 -0.091 0.000 0.718 110 D CB -2.085 38.684 40.800 -0.052 0.000 1.084 110 D HN 1.932 nan 8.370 nan 0.000 0.432 111 G N -2.636 106.054 108.800 -0.184 0.000 2.176 111 G HA2 0.119 4.079 3.960 -0.000 0.000 0.253 111 G HA3 0.119 4.079 3.960 -0.000 0.000 0.253 111 G C 0.460 175.244 174.900 -0.194 0.000 0.979 111 G CA 1.050 46.038 45.100 -0.185 0.000 0.641 111 G HN 1.658 nan 8.290 nan 0.000 0.530 112 K N -0.384 119.898 120.400 -0.196 0.000 2.450 112 K HA 0.467 4.786 4.320 -0.000 0.000 0.257 112 K C -0.305 176.220 176.600 -0.125 0.000 0.953 112 K CA -0.848 55.376 56.287 -0.105 0.000 0.844 112 K CB 0.783 33.264 32.500 -0.032 0.000 1.103 112 K HN 0.357 nan 8.250 nan 0.000 0.429 113 W N 1.324 122.614 121.300 -0.015 0.000 2.193 113 W HA 0.326 4.986 4.660 -0.000 0.000 0.338 113 W C 1.166 177.659 176.519 -0.042 0.000 1.310 113 W CA 0.859 58.187 57.345 -0.028 0.000 1.243 113 W CB 0.790 30.223 29.460 -0.046 0.000 1.165 113 W HN 0.521 nan 8.180 nan 0.000 0.566 114 T N 3.979 118.665 114.554 0.220 0.000 2.932 114 T HA 0.445 4.795 4.350 -0.000 0.000 0.318 114 T C -0.952 173.784 174.700 0.059 0.000 1.265 114 T CA -0.841 61.315 62.100 0.092 0.000 1.036 114 T CB 0.519 69.451 68.868 0.106 0.000 1.209 114 T HN 0.226 nan 8.240 nan 0.000 0.484 115 I N 4.820 125.324 120.570 -0.109 0.000 2.379 115 I HA 0.203 4.373 4.170 -0.000 0.000 0.290 115 I C 1.645 177.813 176.117 0.086 0.000 1.063 115 I CA -0.283 60.934 61.300 -0.138 0.000 1.351 115 I CB 1.339 38.981 38.000 -0.597 0.000 1.410 115 I HN 0.561 nan 8.210 nan 0.000 0.505 116 V N 1.734 121.732 119.914 0.140 0.000 3.431 116 V HA 0.304 4.424 4.120 -0.000 0.000 0.253 116 V C 0.428 176.634 176.094 0.186 0.000 1.184 116 V CA 0.295 62.685 62.300 0.149 0.000 1.104 116 V CB -0.737 31.102 31.823 0.026 0.000 0.799 116 V HN 0.818 nan 8.190 nan 0.000 0.462 117 N N 0.349 119.177 118.700 0.214 0.000 2.264 117 N HA 0.620 5.360 4.740 -0.000 0.000 0.288 117 N C -1.338 174.310 175.510 0.230 0.000 1.094 117 N CA -0.656 52.519 53.050 0.208 0.000 0.817 117 N CB 2.487 41.068 38.487 0.156 0.000 1.604 117 N HN 0.241 nan 8.380 nan 0.000 0.473 118 K N 1.596 122.092 120.400 0.161 0.000 2.535 118 K HA 0.575 4.895 4.320 -0.000 0.000 0.250 118 K C -1.611 174.981 176.600 -0.013 0.000 0.948 118 K CA -0.649 55.641 56.287 0.005 0.000 0.796 118 K CB 1.566 34.109 32.500 0.071 0.000 1.216 118 K HN 0.425 nan 8.250 nan 0.000 0.432 119 V N 0.727 120.584 119.914 -0.095 0.000 2.914 119 V HA 0.863 4.983 4.120 -0.000 0.000 0.314 119 V C -0.947 175.113 176.094 -0.057 0.000 1.084 119 V CA -0.855 61.410 62.300 -0.059 0.000 0.963 119 V CB 1.286 33.081 31.823 -0.046 0.000 1.025 119 V HN 0.750 nan 8.190 nan 0.000 0.432 120 F N 0.287 120.147 119.950 -0.151 0.000 2.645 120 F HA 0.866 5.393 4.527 -0.000 0.000 0.310 120 F C -1.117 174.695 175.800 0.021 0.000 1.102 120 F CA -0.986 56.944 58.000 -0.118 0.000 0.952 120 F CB 1.640 40.471 39.000 -0.282 0.000 1.326 120 F HN 0.916 nan 8.300 nan 0.000 0.456 121 H N 2.481 121.657 119.070 0.177 0.000 2.609 121 H HA 0.617 5.173 4.556 -0.000 0.000 0.344 121 H C -1.842 173.626 175.328 0.233 0.000 1.040 121 H CA -0.956 55.121 56.048 0.049 0.000 1.216 121 H CB 1.808 31.500 29.762 -0.118 0.000 1.529 121 H HN 0.943 nan 8.280 nan 0.000 0.519 122 L N 6.573 127.625 121.223 -0.284 0.000 2.268 122 L HA 0.241 4.581 4.340 -0.000 0.000 0.289 122 L C -0.570 176.034 176.870 -0.443 0.000 1.064 122 L CA -0.100 54.629 54.840 -0.186 0.000 0.824 122 L CB -0.207 41.827 42.059 -0.042 0.000 1.202 122 L HN 0.740 nan 8.230 nan 0.000 0.433 123 H N 4.039 122.985 119.070 -0.206 0.000 2.928 123 H HA 0.202 4.758 4.556 -0.000 0.000 0.338 123 H C 0.536 175.841 175.328 -0.039 0.000 1.047 123 H CA 0.273 56.298 56.048 -0.038 0.000 1.435 123 H CB 0.898 30.699 29.762 0.065 0.000 1.428 123 H HN 0.890 nan 8.280 nan 0.000 0.590 124 A N 0.000 122.880 122.820 0.100 0.000 2.254 124 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 124 A CA 0.000 52.077 52.037 0.066 0.000 0.836 124 A CB 0.000 19.037 19.000 0.061 0.000 0.831 124 A HN 0.000 nan 8.150 nan 0.000 0.486