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 2x1p_1_C DATA FIRST_RESID 3 DATA SEQUENCE QLQESGGGLV QAGGSLRLSc AAXXXXXXSF AMGWFRQAPG KEREFVASIS DATA SEQUENCE RSGTLTRYAD SAKGRFTISV DNAKNTVSLQ MDNLNPDDTA VYYcAADLHR DATA SEQUENCE PYGPGTQRSD EYDSWGQGTQ VTVS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 175.974 176.000 -0.043 0.000 1.003 3 Q CA 0.000 55.777 55.803 -0.044 0.000 1.022 3 Q CB 0.000 28.732 28.738 -0.011 0.000 1.108 4 L N 2.067 123.260 121.223 -0.051 0.000 2.295 4 L HA 0.501 4.841 4.340 -0.000 0.000 0.285 4 L C -0.293 176.578 176.870 0.001 0.000 1.035 4 L CA -0.796 54.019 54.840 -0.042 0.000 0.806 4 L CB 1.464 43.459 42.059 -0.107 0.000 1.214 4 L HN 0.487 nan 8.230 nan 0.000 0.426 5 Q N 3.353 123.165 119.800 0.020 0.000 2.400 5 Q HA 0.248 4.588 4.340 -0.000 0.000 0.255 5 Q C -0.759 175.271 176.000 0.050 0.000 1.008 5 Q CA -0.145 55.680 55.803 0.036 0.000 0.841 5 Q CB 1.169 29.931 28.738 0.039 0.000 1.220 5 Q HN 0.519 nan 8.270 nan 0.000 0.474 6 E N 1.903 122.137 120.200 0.057 0.000 2.283 6 E HA 0.703 5.053 4.350 -0.000 0.000 0.271 6 E C -1.038 175.618 176.600 0.093 0.000 1.031 6 E CA -0.340 56.114 56.400 0.090 0.000 0.868 6 E CB 0.840 30.595 29.700 0.092 0.000 1.094 6 E HN 0.755 nan 8.360 nan 0.000 0.401 7 S N 1.315 117.085 115.700 0.118 0.000 2.596 7 S HA 0.835 5.305 4.470 -0.000 0.000 0.270 7 S C 0.037 174.672 174.600 0.059 0.000 1.155 7 S CA -0.306 57.937 58.200 0.073 0.000 0.827 7 S CB 1.414 64.646 63.200 0.054 0.000 1.130 7 S HN 1.064 nan 8.310 nan 0.000 0.467 8 G N -0.306 108.503 108.800 0.015 0.000 2.548 8 G HA2 0.483 4.442 3.960 -0.000 0.000 0.208 8 G HA3 0.483 4.442 3.960 -0.000 0.000 0.208 8 G C 0.595 175.469 174.900 -0.043 0.000 1.308 8 G CA 0.361 45.445 45.100 -0.027 0.000 0.924 8 G HN 2.894 nan 8.290 nan 0.000 0.540 9 G N -2.225 106.518 108.800 -0.094 0.000 2.500 9 G HA2 0.517 4.477 3.960 -0.000 0.000 0.209 9 G HA3 0.517 4.477 3.960 -0.000 0.000 0.209 9 G C 0.845 175.693 174.900 -0.086 0.000 1.283 9 G CA 1.050 46.086 45.100 -0.108 0.000 0.960 9 G HN 3.286 nan 8.290 nan 0.000 0.528 10 G N -2.170 106.589 108.800 -0.068 0.000 2.362 10 G HA2 0.490 4.450 3.960 -0.000 0.000 0.517 10 G HA3 0.490 4.450 3.960 -0.000 0.000 0.517 10 G C -0.996 173.876 174.900 -0.047 0.000 1.256 10 G CA 0.233 45.304 45.100 -0.048 0.000 1.027 10 G HN 2.233 nan 8.290 nan 0.000 0.491 11 L N 0.090 121.292 121.223 -0.036 0.000 2.295 11 L HA 0.905 5.245 4.340 -0.000 0.000 0.285 11 L C 0.002 176.851 176.870 -0.035 0.000 1.035 11 L CA -0.749 54.075 54.840 -0.027 0.000 0.806 11 L CB 1.426 43.475 42.059 -0.016 0.000 1.214 11 L HN 1.475 nan 8.230 nan 0.000 0.426 12 V N 5.063 124.957 119.914 -0.034 0.000 3.012 12 V HA 0.404 4.524 4.120 -0.000 0.000 0.307 12 V C -0.780 175.301 176.094 -0.023 0.000 1.166 12 V CA -0.624 61.654 62.300 -0.037 0.000 0.974 12 V CB 2.197 33.985 31.823 -0.058 0.000 1.040 12 V HN 0.960 nan 8.190 nan 0.000 0.428 13 Q N 3.634 123.422 119.800 -0.020 0.000 2.352 13 Q HA 0.624 4.964 4.340 -0.000 0.000 0.260 13 Q C 0.255 176.250 176.000 -0.008 0.000 0.976 13 Q CA 0.194 55.990 55.803 -0.011 0.000 0.881 13 Q CB 1.395 30.127 28.738 -0.010 0.000 1.235 13 Q HN 1.222 nan 8.270 nan 0.000 0.419 14 A N 2.547 125.367 122.820 0.000 0.000 2.565 14 A HA 0.352 4.672 4.320 -0.000 0.000 0.237 14 A C 1.169 178.755 177.584 0.003 0.000 1.053 14 A CA 0.828 52.868 52.037 0.006 0.000 0.755 14 A CB -0.684 18.322 19.000 0.011 0.000 0.980 14 A HN 1.341 nan 8.150 nan 0.000 0.506 15 G N 1.346 110.150 108.800 0.007 0.000 2.258 15 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.233 15 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.233 15 G C 1.037 175.935 174.900 -0.004 0.000 1.006 15 G CA 0.551 45.653 45.100 0.003 0.000 0.620 15 G HN 1.974 nan 8.290 nan 0.000 0.511 16 G N -0.291 108.502 108.800 -0.012 0.000 2.563 16 G HA2 0.599 4.559 3.960 -0.000 0.000 0.283 16 G HA3 0.599 4.559 3.960 -0.000 0.000 0.283 16 G C -0.034 174.841 174.900 -0.042 0.000 1.309 16 G CA 0.757 45.840 45.100 -0.027 0.000 1.022 16 G HN 0.993 nan 8.290 nan 0.000 0.501 17 S N -1.391 114.270 115.700 -0.065 0.000 2.568 17 S HA 0.726 5.196 4.470 -0.000 0.000 0.293 17 S C -0.783 173.735 174.600 -0.137 0.000 1.089 17 S CA -0.399 57.740 58.200 -0.101 0.000 0.945 17 S CB 1.654 64.801 63.200 -0.087 0.000 1.077 17 S HN 0.448 nan 8.310 nan 0.000 0.485 18 L N 1.552 122.650 121.223 -0.207 0.000 2.434 18 L HA 0.609 4.949 4.340 -0.000 0.000 0.260 18 L C -0.522 176.175 176.870 -0.288 0.000 0.983 18 L CA -0.622 54.078 54.840 -0.232 0.000 0.820 18 L CB 2.335 44.229 42.059 -0.275 0.000 1.361 18 L HN 0.488 nan 8.230 nan 0.000 0.410 19 R N 2.806 123.163 120.500 -0.238 0.000 2.439 19 R HA 0.688 5.028 4.340 -0.000 0.000 0.310 19 R C -1.506 174.649 176.300 -0.241 0.000 0.955 19 R CA -0.530 55.420 56.100 -0.250 0.000 0.853 19 R CB 1.138 31.339 30.300 -0.164 0.000 1.171 19 R HN 0.557 nan 8.270 nan 0.000 0.449 20 L N 2.027 123.043 121.223 -0.344 0.000 2.375 20 L HA 0.580 4.919 4.340 -0.000 0.000 0.268 20 L C -0.032 176.773 176.870 -0.110 0.000 1.058 20 L CA -0.796 53.890 54.840 -0.257 0.000 0.803 20 L CB 1.979 43.769 42.059 -0.447 0.000 1.212 20 L HN 0.606 nan 8.230 nan 0.000 0.451 21 S N -0.158 115.629 115.700 0.145 0.000 2.595 21 S HA 0.666 5.136 4.470 -0.000 0.000 0.281 21 S C -1.460 173.370 174.600 0.384 0.000 1.117 21 S CA -0.542 57.812 58.200 0.256 0.000 0.873 21 S CB 2.323 65.594 63.200 0.118 0.000 1.108 21 S HN 0.714 nan 8.310 nan 0.000 0.477 22 c N 1.600 120.392 118.600 0.320 0.000 3.171 22 c HA 0.898 5.468 4.570 -0.000 0.000 0.336 22 c C -1.416 172.749 174.090 0.125 0.000 1.198 22 c CA 0.019 56.446 56.329 0.163 0.000 1.319 22 c CB 0.533 43.025 42.510 -0.030 0.000 1.682 22 c HN 1.171 nan 8.230 nan 0.000 0.497 23 A N 2.847 125.721 122.820 0.090 0.000 2.589 23 A HA 0.895 5.215 4.320 -0.000 0.000 0.296 23 A C -0.339 177.307 177.584 0.103 0.000 1.062 23 A CA 0.281 52.381 52.037 0.105 0.000 0.686 23 A CB 0.911 19.961 19.000 0.084 0.000 1.282 23 A HN 2.233 nan 8.150 nan 0.000 0.404 32 F N 1.884 121.783 119.950 -0.085 0.000 2.693 32 F HA 0.913 5.440 4.527 -0.000 0.000 0.309 32 F C -0.454 175.302 175.800 -0.072 0.000 1.129 32 F CA -0.965 56.972 58.000 -0.105 0.000 0.948 32 F CB 0.758 39.691 39.000 -0.111 0.000 1.315 32 F HN 0.633 nan 8.300 nan 0.000 0.447 33 A N 2.939 125.848 122.820 0.148 0.000 2.363 33 A HA 0.616 4.936 4.320 -0.000 0.000 0.270 33 A C -0.411 177.378 177.584 0.341 0.000 1.121 33 A CA -0.453 51.665 52.037 0.135 0.000 0.800 33 A CB 0.537 19.575 19.000 0.062 0.000 1.052 33 A HN 1.007 nan 8.150 nan 0.000 0.493 34 M N 3.511 123.278 119.600 0.278 0.000 2.180 34 M HA 0.621 5.101 4.480 -0.000 0.000 0.350 34 M C 0.074 176.501 176.300 0.212 0.000 1.125 34 M CA 0.228 55.687 55.300 0.265 0.000 1.031 34 M CB 1.220 33.934 32.600 0.191 0.000 1.623 34 M HN 0.666 nan 8.290 nan 0.000 0.451 35 G N 3.609 112.469 108.800 0.099 0.000 2.511 35 G HA2 0.717 4.677 3.960 -0.000 0.000 0.318 35 G HA3 0.717 4.677 3.960 -0.000 0.000 0.318 35 G C -2.393 172.272 174.900 -0.391 0.000 1.210 35 G CA -0.648 44.430 45.100 -0.037 0.000 0.969 35 G HN 0.806 nan 8.290 nan 0.000 0.484 36 W N -0.260 120.856 121.300 -0.306 0.000 2.739 36 W HA 0.700 5.360 4.660 -0.000 0.000 0.331 36 W C -1.118 175.140 176.519 -0.434 0.000 1.049 36 W CA -0.632 56.601 57.345 -0.186 0.000 1.234 36 W CB 2.041 31.441 29.460 -0.100 0.000 1.404 36 W HN 0.300 nan 8.180 nan 0.000 0.477 37 F N 2.310 122.401 119.950 0.236 0.000 2.577 37 F HA 0.661 5.188 4.527 -0.000 0.000 0.318 37 F C 0.304 176.208 175.800 0.174 0.000 1.065 37 F CA -1.409 56.718 58.000 0.212 0.000 0.929 37 F CB 1.966 41.151 39.000 0.308 0.000 1.237 37 F HN 0.212 nan 8.300 nan 0.000 0.468 38 R N 1.383 121.977 120.500 0.157 0.000 2.807 38 R HA 0.719 5.059 4.340 -0.000 0.000 0.276 38 R C -1.716 174.610 176.300 0.043 0.000 0.979 38 R CA -0.991 55.016 56.100 -0.155 0.000 0.928 38 R CB 2.454 32.265 30.300 -0.815 0.000 1.191 38 R HN 0.750 nan 8.270 nan 0.000 0.471 39 Q N 1.759 121.592 119.800 0.055 0.000 2.275 39 Q HA 0.541 4.880 4.340 -0.000 0.000 0.258 39 Q C -1.947 174.090 176.000 0.062 0.000 0.960 39 Q CA -0.543 55.316 55.803 0.093 0.000 0.801 39 Q CB 2.384 31.214 28.738 0.153 0.000 1.302 39 Q HN 0.865 nan 8.270 nan 0.000 0.433 40 A N 4.590 127.434 122.820 0.040 0.000 2.337 40 A HA 0.805 5.125 4.320 -0.000 0.000 0.329 40 A C -2.585 175.021 177.584 0.037 0.000 1.146 40 A CA -1.686 50.376 52.037 0.041 0.000 0.800 40 A CB 0.817 19.841 19.000 0.039 0.000 1.220 40 A HN 0.574 nan 8.150 nan 0.000 0.472 41 P HA 0.255 nan 4.420 nan 0.000 0.264 41 P C 1.105 178.418 177.300 0.023 0.000 1.183 41 P CA 2.035 65.150 63.100 0.026 0.000 0.763 41 P CB 0.616 32.331 31.700 0.024 0.000 0.807 42 G N 1.790 110.601 108.800 0.018 0.000 2.225 42 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.254 42 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.254 42 G C 0.025 174.937 174.900 0.019 0.000 0.988 42 G CA 0.020 45.130 45.100 0.017 0.000 0.625 42 G HN 0.562 nan 8.290 nan 0.000 0.527 43 K N 0.570 120.984 120.400 0.023 0.000 2.259 43 K HA 0.523 4.843 4.320 -0.000 0.000 0.249 43 K C -0.040 176.577 176.600 0.029 0.000 0.942 43 K CA -0.777 55.527 56.287 0.028 0.000 0.816 43 K CB 2.133 34.654 32.500 0.034 0.000 1.155 43 K HN 0.257 nan 8.250 nan 0.000 0.428 44 E N 2.291 122.511 120.200 0.034 0.000 2.413 44 E HA -0.061 4.289 4.350 -0.000 0.000 0.263 44 E C -0.316 176.320 176.600 0.059 0.000 1.015 44 E CA -0.151 56.273 56.400 0.040 0.000 0.916 44 E CB 0.724 30.452 29.700 0.047 0.000 0.947 44 E HN 0.308 nan 8.360 nan 0.000 0.440 45 R N 2.886 123.423 120.500 0.062 0.000 2.640 45 R HA -0.041 4.299 4.340 -0.000 0.000 0.270 45 R C -0.661 175.748 176.300 0.183 0.000 1.024 45 R CA 0.678 56.843 56.100 0.108 0.000 1.085 45 R CB 0.444 30.787 30.300 0.071 0.000 0.963 45 R HN 0.544 nan 8.270 nan 0.000 0.426 46 E N 3.366 123.702 120.200 0.226 0.000 2.222 46 E HA 0.122 4.472 4.350 -0.000 0.000 0.267 46 E C -1.155 175.642 176.600 0.328 0.000 0.884 46 E CA -0.839 55.709 56.400 0.247 0.000 0.764 46 E CB 1.458 31.238 29.700 0.133 0.000 1.169 46 E HN 0.404 nan 8.360 nan 0.000 0.413 47 F N 2.925 122.958 119.950 0.137 0.000 2.563 47 F HA 0.003 4.530 4.527 -0.000 0.000 0.363 47 F C 0.348 176.073 175.800 -0.125 0.000 1.123 47 F CA 0.368 58.213 58.000 -0.258 0.000 1.307 47 F CB 0.622 39.519 39.000 -0.171 0.000 1.115 47 F HN 0.261 nan 8.300 nan 0.000 0.592 48 V N 3.476 122.798 119.914 -0.986 0.000 2.950 48 V HA 0.556 4.676 4.120 -0.000 0.000 0.231 48 V C 0.377 175.963 176.094 -0.846 0.000 1.205 48 V CA 0.568 62.535 62.300 -0.555 0.000 1.239 48 V CB -0.178 31.604 31.823 -0.068 0.000 1.050 48 V HN 0.992 nan 8.190 nan 0.000 0.498 49 A N -0.044 122.105 122.820 -1.118 0.000 2.608 49 A HA 0.780 5.100 4.320 -0.000 0.000 0.292 49 A C -0.764 176.646 177.584 -0.290 0.000 1.066 49 A CA 0.275 51.922 52.037 -0.650 0.000 0.676 49 A CB 1.654 20.515 19.000 -0.231 0.000 1.277 49 A HN 0.622 nan 8.150 nan 0.000 0.413 50 S N 0.005 115.717 115.700 0.019 0.000 2.618 50 S HA 0.888 5.358 4.470 -0.000 0.000 0.277 50 S C -0.935 173.712 174.600 0.080 0.000 1.138 50 S CA -0.533 57.789 58.200 0.202 0.000 0.844 50 S CB 1.545 64.999 63.200 0.423 0.000 1.127 50 S HN 1.840 nan 8.310 nan 0.000 0.474 51 I N 1.531 122.174 120.570 0.121 0.000 2.752 51 I HA 0.502 4.672 4.170 -0.000 0.000 0.295 51 I C -0.214 175.944 176.117 0.069 0.000 1.219 51 I CA -0.440 60.903 61.300 0.071 0.000 1.030 51 I CB 2.354 40.398 38.000 0.073 0.000 1.259 51 I HN 1.067 nan 8.210 nan 0.000 0.423 52 S N 6.131 121.857 115.700 0.044 0.000 2.593 52 S HA 0.227 4.697 4.470 -0.000 0.000 0.269 52 S C 1.246 175.839 174.600 -0.013 0.000 1.334 52 S CA -0.337 57.880 58.200 0.028 0.000 1.015 52 S CB 1.306 64.531 63.200 0.042 0.000 0.912 52 S HN 0.878 nan 8.310 nan 0.000 0.541 53 R N 1.064 121.530 120.500 -0.057 0.000 2.119 53 R HA -0.174 4.165 4.340 -0.000 0.000 0.246 53 R C 2.213 178.475 176.300 -0.063 0.000 1.146 53 R CA 2.204 58.228 56.100 -0.126 0.000 0.962 53 R CB -1.071 29.139 30.300 -0.151 0.000 0.863 53 R HN 0.908 nan 8.270 nan 0.000 0.442 54 S N -1.213 114.481 115.700 -0.011 0.000 2.419 54 S HA -0.013 4.457 4.470 -0.000 0.000 0.233 54 S C 1.560 176.162 174.600 0.004 0.000 1.016 54 S CA 1.168 59.370 58.200 0.003 0.000 0.974 54 S CB -0.214 62.999 63.200 0.022 0.000 0.786 54 S HN 0.673 nan 8.310 nan 0.000 0.492 55 G N 0.456 109.261 108.800 0.009 0.000 2.176 55 G HA2 -0.309 3.650 3.960 -0.000 0.000 0.253 55 G HA3 -0.309 3.650 3.960 -0.000 0.000 0.253 55 G C 0.852 175.771 174.900 0.031 0.000 0.979 55 G CA 1.062 46.175 45.100 0.021 0.000 0.641 55 G HN 1.190 nan 8.290 nan 0.000 0.530 56 T N -1.837 112.735 114.554 0.030 0.000 3.014 56 T HA 0.594 4.944 4.350 -0.000 0.000 0.250 56 T C 0.854 175.579 174.700 0.042 0.000 1.060 56 T CA 0.401 62.522 62.100 0.035 0.000 1.040 56 T CB 0.330 69.215 68.868 0.027 0.000 0.971 56 T HN 0.446 nan 8.240 nan 0.000 0.497 57 L N 2.828 124.075 121.223 0.040 0.000 2.333 57 L HA 0.659 4.999 4.340 -0.000 0.000 0.280 57 L C -0.124 176.766 176.870 0.032 0.000 1.004 57 L CA -0.829 54.036 54.840 0.042 0.000 0.820 57 L CB 2.073 44.158 42.059 0.044 0.000 1.247 57 L HN 0.251 nan 8.230 nan 0.000 0.416 58 T N 0.015 114.583 114.554 0.024 0.000 2.906 58 T HA 0.690 5.040 4.350 -0.000 0.000 0.295 58 T C -0.683 173.978 174.700 -0.064 0.000 1.075 58 T CA -0.985 61.080 62.100 -0.060 0.000 1.005 58 T CB 2.697 71.494 68.868 -0.119 0.000 1.136 58 T HN 0.599 nan 8.240 nan 0.000 0.498 59 R N 0.692 121.098 120.500 -0.157 0.000 2.621 59 R HA 0.573 4.913 4.340 -0.000 0.000 0.284 59 R C -1.985 174.218 176.300 -0.161 0.000 0.998 59 R CA -0.790 55.303 56.100 -0.012 0.000 0.895 59 R CB 1.569 31.957 30.300 0.147 0.000 1.195 59 R HN 0.771 nan 8.270 nan 0.000 0.450 60 Y N 1.312 121.743 120.300 0.219 0.000 2.409 60 Y HA 0.517 5.067 4.550 -0.000 0.000 0.343 60 Y C 0.420 176.433 175.900 0.188 0.000 0.973 60 Y CA -0.597 57.584 58.100 0.135 0.000 1.064 60 Y CB 2.265 40.753 38.460 0.047 0.000 1.207 60 Y HN 0.749 nan 8.280 nan 0.000 0.452 61 A N 1.752 124.738 122.820 0.276 0.000 2.448 61 A HA 0.072 4.392 4.320 -0.000 0.000 0.239 61 A C 1.018 178.674 177.584 0.121 0.000 1.080 61 A CA -0.111 52.072 52.037 0.243 0.000 0.779 61 A CB 0.184 19.271 19.000 0.145 0.000 1.026 61 A HN 0.900 nan 8.150 nan 0.000 0.499 62 D N 0.776 121.232 120.400 0.093 0.000 2.149 62 D HA -0.181 4.459 4.640 -0.000 0.000 0.194 62 D C 2.260 178.533 176.300 -0.046 0.000 1.001 62 D CA 2.276 56.294 54.000 0.029 0.000 0.849 62 D CB -0.292 40.528 40.800 0.033 0.000 0.939 62 D HN 0.681 nan 8.370 nan 0.000 0.449 63 S N -0.324 115.336 115.700 -0.065 0.000 2.522 63 S HA 0.163 4.633 4.470 -0.000 0.000 0.227 63 S C 1.844 176.209 174.600 -0.390 0.000 0.986 63 S CA 0.694 58.800 58.200 -0.156 0.000 0.929 63 S CB 0.297 63.443 63.200 -0.089 0.000 0.769 63 S HN 0.252 nan 8.310 nan 0.000 0.529 64 A N 1.434 124.024 122.820 -0.382 0.000 2.014 64 A HA 0.312 4.632 4.320 -0.000 0.000 0.210 64 A C 0.906 178.212 177.584 -0.464 0.000 1.188 64 A CA -0.156 51.475 52.037 -0.677 0.000 0.731 64 A CB -0.211 18.688 19.000 -0.168 0.000 0.858 64 A HN 0.459 nan 8.150 nan 0.000 0.464 65 K N 0.061 120.310 120.400 -0.252 0.000 2.491 65 K HA 0.272 4.592 4.320 -0.000 0.000 0.279 65 K C 1.090 177.527 176.600 -0.273 0.000 1.026 65 K CA 0.738 56.873 56.287 -0.253 0.000 1.070 65 K CB -0.066 32.375 32.500 -0.097 0.000 0.887 65 K HN 0.667 nan 8.250 nan 0.000 0.481 66 G N 2.806 111.419 108.800 -0.311 0.000 2.199 66 G HA2 -0.348 3.611 3.960 -0.000 0.000 0.254 66 G HA3 -0.348 3.611 3.960 -0.000 0.000 0.254 66 G C 0.706 175.505 174.900 -0.169 0.000 0.982 66 G CA 0.643 45.620 45.100 -0.205 0.000 0.632 66 G HN 0.737 nan 8.290 nan 0.000 0.529 67 R N -1.879 118.503 120.500 -0.196 0.000 2.568 67 R HA 0.535 4.874 4.340 -0.000 0.000 0.254 67 R C 0.168 176.584 176.300 0.193 0.000 0.925 67 R CA -0.273 55.796 56.100 -0.052 0.000 1.025 67 R CB 0.375 30.637 30.300 -0.064 0.000 1.428 67 R HN 0.226 nan 8.270 nan 0.000 0.573 68 F N 1.650 121.490 119.950 -0.184 0.000 2.507 68 F HA 0.607 5.134 4.527 -0.000 0.000 0.327 68 F C -0.096 175.613 175.800 -0.153 0.000 1.068 68 F CA -1.497 56.421 58.000 -0.136 0.000 0.965 68 F CB 2.149 41.114 39.000 -0.058 0.000 1.192 68 F HN -0.211 nan 8.300 nan 0.000 0.476 69 T N 3.603 118.245 114.554 0.147 0.000 2.879 69 T HA 0.501 4.851 4.350 -0.000 0.000 0.290 69 T C -0.699 174.098 174.700 0.161 0.000 0.993 69 T CA -0.381 61.822 62.100 0.173 0.000 0.975 69 T CB 1.766 70.668 68.868 0.057 0.000 0.981 69 T HN 0.503 nan 8.240 nan 0.000 0.439 70 I N 3.508 124.235 120.570 0.263 0.000 2.392 70 I HA 0.697 4.867 4.170 -0.000 0.000 0.295 70 I C -0.199 175.976 176.117 0.095 0.000 0.985 70 I CA -0.059 61.294 61.300 0.089 0.000 1.221 70 I CB 0.896 38.914 38.000 0.029 0.000 1.366 70 I HN 0.813 nan 8.210 nan 0.000 0.467 71 S N 5.875 121.618 115.700 0.072 0.000 2.607 71 S HA 0.708 5.178 4.470 -0.000 0.000 0.273 71 S C -1.296 173.346 174.600 0.070 0.000 1.148 71 S CA -0.774 57.464 58.200 0.065 0.000 0.833 71 S CB 1.935 65.162 63.200 0.044 0.000 1.130 71 S HN 0.377 nan 8.310 nan 0.000 0.470 72 V N 1.815 121.760 119.914 0.052 0.000 2.495 72 V HA 0.494 4.614 4.120 -0.000 0.000 0.298 72 V C -0.944 175.167 176.094 0.028 0.000 1.031 72 V CA -0.566 61.759 62.300 0.041 0.000 0.871 72 V CB 1.713 33.548 31.823 0.020 0.000 0.988 72 V HN 1.016 nan 8.190 nan 0.000 0.432 73 D N 3.753 124.170 120.400 0.028 0.000 2.380 73 D HA 0.180 4.820 4.640 -0.000 0.000 0.230 73 D C 0.777 177.084 176.300 0.011 0.000 1.154 73 D CA -0.120 53.891 54.000 0.019 0.000 0.859 73 D CB 0.896 41.709 40.800 0.022 0.000 1.045 73 D HN 0.449 nan 8.370 nan 0.000 0.495 74 N N 2.647 121.350 118.700 0.005 0.000 2.396 74 N HA -0.085 4.655 4.740 -0.000 0.000 0.180 74 N C 1.329 176.839 175.510 -0.000 0.000 1.028 74 N CA 0.527 53.575 53.050 -0.002 0.000 0.893 74 N CB 0.278 38.763 38.487 -0.003 0.000 0.967 74 N HN 0.513 nan 8.380 nan 0.000 0.440 75 A N 1.335 124.157 122.820 0.004 0.000 1.898 75 A HA -0.015 4.305 4.320 -0.000 0.000 0.214 75 A C 2.011 179.600 177.584 0.008 0.000 1.183 75 A CA 1.022 53.062 52.037 0.005 0.000 0.622 75 A CB -0.019 18.985 19.000 0.006 0.000 0.824 75 A HN 0.129 nan 8.150 nan 0.000 0.444 76 K N -0.840 119.567 120.400 0.011 0.000 2.393 76 K HA 0.094 4.414 4.320 -0.000 0.000 0.193 76 K C -0.502 176.110 176.600 0.019 0.000 1.026 76 K CA 0.367 56.663 56.287 0.016 0.000 1.064 76 K CB -0.010 32.502 32.500 0.020 0.000 0.833 76 K HN 0.600 nan 8.250 nan 0.000 0.521 77 N N 1.881 120.587 118.700 0.011 0.000 2.714 77 N HA -0.163 4.577 4.740 -0.000 0.000 0.253 77 N C -0.758 174.767 175.510 0.025 0.000 1.024 77 N CA 0.791 53.843 53.050 0.003 0.000 0.726 77 N CB -1.079 37.407 38.487 -0.001 0.000 0.908 77 N HN 0.367 nan 8.380 nan 0.000 0.542 78 T N -3.857 110.719 114.554 0.037 0.000 2.942 78 T HA 0.784 5.134 4.350 -0.000 0.000 0.289 78 T C -0.108 174.644 174.700 0.087 0.000 1.044 78 T CA -0.815 61.327 62.100 0.070 0.000 1.023 78 T CB 2.490 71.400 68.868 0.070 0.000 1.123 78 T HN -0.076 nan 8.240 nan 0.000 0.512 79 V N 1.292 121.296 119.914 0.149 0.000 2.656 79 V HA 0.682 4.801 4.120 -0.000 0.000 0.307 79 V C -0.290 175.966 176.094 0.271 0.000 1.051 79 V CA -0.746 61.679 62.300 0.209 0.000 0.893 79 V CB 2.148 34.138 31.823 0.278 0.000 0.999 79 V HN 1.130 nan 8.190 nan 0.000 0.426 80 S N 3.815 119.615 115.700 0.166 0.000 2.536 80 S HA 0.753 5.222 4.470 -0.000 0.000 0.298 80 S C -0.985 173.533 174.600 -0.136 0.000 1.083 80 S CA -0.470 57.751 58.200 0.035 0.000 0.995 80 S CB 1.783 64.975 63.200 -0.014 0.000 1.058 80 S HN 0.582 nan 8.310 nan 0.000 0.488 81 L N 3.459 124.404 121.223 -0.462 0.000 2.345 81 L HA 0.543 4.882 4.340 -0.000 0.000 0.274 81 L C -0.632 175.927 176.870 -0.517 0.000 0.999 81 L CA -0.346 54.093 54.840 -0.669 0.000 0.849 81 L CB 1.375 42.577 42.059 -1.427 0.000 1.220 81 L HN 0.622 nan 8.230 nan 0.000 0.422 82 Q N 5.009 124.611 119.800 -0.331 0.000 2.296 82 Q HA 0.551 4.891 4.340 -0.000 0.000 0.257 82 Q C -1.323 174.448 176.000 -0.382 0.000 0.942 82 Q CA 0.312 55.943 55.803 -0.286 0.000 0.939 82 Q CB 1.087 29.737 28.738 -0.146 0.000 1.198 82 Q HN 0.681 nan 8.270 nan 0.000 0.429 83 M N 4.110 123.403 119.600 -0.512 0.000 2.043 83 M HA 0.385 4.865 4.480 -0.000 0.000 0.322 83 M C -1.105 175.041 176.300 -0.256 0.000 0.962 83 M CA -0.706 54.149 55.300 -0.742 0.000 0.927 83 M CB 1.393 33.246 32.600 -1.246 0.000 1.466 83 M HN 0.532 nan 8.290 nan 0.000 0.412 84 D N 1.588 121.995 120.400 0.012 0.000 2.326 84 D HA 0.205 4.845 4.640 -0.000 0.000 0.251 84 D C 0.313 176.684 176.300 0.118 0.000 1.023 84 D CA -0.136 53.887 54.000 0.039 0.000 0.966 84 D CB 0.984 41.801 40.800 0.028 0.000 1.156 84 D HN 0.605 nan 8.370 nan 0.000 0.494 85 N N 0.398 119.130 118.700 0.053 0.000 2.714 85 N HA -0.193 4.547 4.740 -0.000 0.000 0.253 85 N C -0.988 174.573 175.510 0.086 0.000 1.024 85 N CA 0.220 53.300 53.050 0.051 0.000 0.726 85 N CB -1.358 37.148 38.487 0.032 0.000 0.908 85 N HN 0.402 nan 8.380 nan 0.000 0.542 86 L N 0.507 121.776 121.223 0.077 0.000 2.467 86 L HA 0.206 4.546 4.340 -0.000 0.000 0.270 86 L C 1.075 177.983 176.870 0.064 0.000 1.205 86 L CA -0.029 54.866 54.840 0.093 0.000 0.828 86 L CB 0.458 42.534 42.059 0.028 0.000 1.101 86 L HN 0.648 nan 8.230 nan 0.000 0.479 87 N N 0.232 118.978 118.700 0.077 0.000 2.647 87 N HA 0.441 5.181 4.740 -0.000 0.000 0.266 87 N C -2.597 172.950 175.510 0.061 0.000 1.373 87 N CA -1.648 51.434 53.050 0.053 0.000 0.807 87 N CB 1.229 39.741 38.487 0.041 0.000 1.513 87 N HN 0.019 nan 8.380 nan 0.000 0.505 88 P HA -0.041 nan 4.420 nan 0.000 0.221 88 P C -0.104 177.234 177.300 0.063 0.000 1.145 88 P CA 1.046 64.175 63.100 0.049 0.000 0.795 88 P CB 0.096 31.817 31.700 0.035 0.000 0.775 89 D N -0.968 119.470 120.400 0.063 0.000 2.350 89 D HA -0.110 4.530 4.640 -0.000 0.000 0.216 89 D C 1.113 177.477 176.300 0.107 0.000 0.968 89 D CA 0.933 54.975 54.000 0.070 0.000 0.894 89 D CB -0.522 40.310 40.800 0.054 0.000 0.909 89 D HN 0.224 nan 8.370 nan 0.000 0.520 90 D N -0.299 120.187 120.400 0.143 0.000 2.349 90 D HA -0.015 4.625 4.640 -0.000 0.000 0.215 90 D C 0.175 176.635 176.300 0.267 0.000 1.016 90 D CA 0.326 54.471 54.000 0.241 0.000 0.870 90 D CB 0.029 40.994 40.800 0.275 0.000 0.917 90 D HN 0.041 nan 8.370 nan 0.000 0.524 91 T N 1.549 116.203 114.554 0.167 0.000 2.867 91 T HA 0.413 4.763 4.350 -0.000 0.000 0.297 91 T C 0.241 175.035 174.700 0.157 0.000 0.989 91 T CA 0.115 62.307 62.100 0.154 0.000 1.159 91 T CB 0.802 69.724 68.868 0.090 0.000 0.928 91 T HN 0.178 nan 8.240 nan 0.000 0.538 92 A N 3.025 125.966 122.820 0.203 0.000 2.489 92 A HA 0.543 4.863 4.320 -0.000 0.000 0.293 92 A C -1.080 176.594 177.584 0.150 0.000 1.004 92 A CA -0.871 51.227 52.037 0.102 0.000 0.626 92 A CB 0.639 19.593 19.000 -0.077 0.000 1.345 92 A HN 0.564 nan 8.150 nan 0.000 0.447 93 V N 1.149 121.092 119.914 0.048 0.000 2.461 93 V HA 0.372 4.492 4.120 -0.000 0.000 0.275 93 V C -0.782 175.249 176.094 -0.105 0.000 1.047 93 V CA 0.254 62.542 62.300 -0.020 0.000 0.955 93 V CB 0.216 31.974 31.823 -0.107 0.000 0.988 93 V HN 0.647 nan 8.190 nan 0.000 0.471 94 Y N 4.176 124.386 120.300 -0.150 0.000 2.341 94 Y HA 0.588 5.138 4.550 -0.000 0.000 0.337 94 Y C -0.376 175.491 175.900 -0.054 0.000 1.014 94 Y CA -0.449 57.673 58.100 0.037 0.000 1.111 94 Y CB 1.510 40.036 38.460 0.110 0.000 1.194 94 Y HN 0.539 nan 8.280 nan 0.000 0.462 95 Y N 1.855 122.414 120.300 0.431 0.000 2.409 95 Y HA 0.474 5.024 4.550 -0.000 0.000 0.343 95 Y C 0.128 176.077 175.900 0.083 0.000 0.973 95 Y CA -1.437 56.854 58.100 0.318 0.000 1.064 95 Y CB 1.183 39.913 38.460 0.450 0.000 1.207 95 Y HN 0.683 nan 8.280 nan 0.000 0.452 96 c N 0.856 119.307 118.600 -0.248 0.000 2.459 96 c HA 0.990 5.560 4.570 -0.000 0.000 0.374 96 c C 0.184 173.949 174.090 -0.541 0.000 1.241 96 c CA -0.639 55.144 56.329 -0.911 0.000 2.352 96 c CB 0.065 41.760 42.510 -1.358 0.000 2.490 96 c HN 1.008 nan 8.230 nan 0.000 0.583 97 A N 1.146 123.542 122.820 -0.706 0.000 2.594 97 A HA 0.895 5.215 4.320 -0.000 0.000 0.295 97 A C -0.669 176.664 177.584 -0.418 0.000 1.071 97 A CA 0.009 51.515 52.037 -0.886 0.000 0.685 97 A CB 0.997 18.902 19.000 -1.825 0.000 1.285 97 A HN 2.304 nan 8.150 nan 0.000 0.405 98 A N 0.954 123.524 122.820 -0.417 0.000 2.318 98 A HA 0.665 4.985 4.320 -0.000 0.000 0.324 98 A C -1.070 176.361 177.584 -0.254 0.000 1.170 98 A CA -0.342 51.455 52.037 -0.400 0.000 0.810 98 A CB 0.831 19.118 19.000 -1.189 0.000 1.198 98 A HN 0.723 nan 8.150 nan 0.000 0.484 99 D N 3.088 123.363 120.400 -0.209 0.000 2.473 99 D HA 0.306 4.946 4.640 -0.000 0.000 0.226 99 D C 0.633 176.777 176.300 -0.259 0.000 1.089 99 D CA -0.250 53.459 54.000 -0.485 0.000 0.883 99 D CB 0.567 40.889 40.800 -0.797 0.000 1.029 99 D HN 0.429 nan 8.370 nan 0.000 0.517 100 L N 2.734 123.771 121.223 -0.310 0.000 2.465 100 L HA -0.061 4.279 4.340 -0.000 0.000 0.224 100 L C 1.408 178.239 176.870 -0.065 0.000 1.145 100 L CA 0.640 55.397 54.840 -0.138 0.000 0.834 100 L CB -0.231 41.752 42.059 -0.126 0.000 0.944 100 L HN 0.535 nan 8.230 nan 0.000 0.451 101 H N -0.703 118.295 119.070 -0.120 0.000 2.547 101 H HA 0.083 4.639 4.556 -0.000 0.000 0.272 101 H C 0.609 175.859 175.328 -0.129 0.000 0.989 101 H CA 0.089 56.068 56.048 -0.115 0.000 1.214 101 H CB 0.236 29.929 29.762 -0.115 0.000 1.389 101 H HN 0.164 nan 8.280 nan 0.000 0.577 102 R N 1.600 122.071 120.500 -0.049 0.000 2.564 102 R HA 0.114 4.453 4.340 -0.000 0.000 0.282 102 R C -2.142 174.070 176.300 -0.147 0.000 1.573 102 R CA -1.380 54.667 56.100 -0.088 0.000 1.588 102 R CB 1.066 31.327 30.300 -0.064 0.000 1.154 102 R HN 0.211 nan 8.270 nan 0.000 0.606 103 P HA -0.102 nan 4.420 nan 0.000 0.233 103 P C 0.055 177.111 177.300 -0.405 0.000 1.167 103 P CA 1.194 64.028 63.100 -0.444 0.000 0.770 103 P CB 0.311 31.579 31.700 -0.720 0.000 0.837 104 Y N -0.590 119.707 120.300 -0.005 0.000 2.664 104 Y HA 0.396 4.946 4.550 -0.000 0.000 0.278 104 Y C 1.985 177.882 175.900 -0.006 0.000 1.130 104 Y CA -0.306 57.788 58.100 -0.009 0.000 1.260 104 Y CB -0.953 37.504 38.460 -0.005 0.000 1.369 104 Y HN -0.156 nan 8.280 nan 0.000 0.499 105 G N 1.850 110.731 108.800 0.135 0.000 2.557 105 G HA2 0.444 4.404 3.960 -0.000 0.000 0.292 105 G HA3 0.444 4.404 3.960 -0.000 0.000 0.292 105 G C -2.583 172.349 174.900 0.054 0.000 1.237 105 G CA -1.386 43.766 45.100 0.086 0.000 0.978 105 G HN -0.169 nan 8.290 nan 0.000 0.498 106 P HA 0.221 nan 4.420 nan 0.000 0.274 106 P C 0.486 177.824 177.300 0.063 0.000 1.237 106 P CA -0.055 63.082 63.100 0.062 0.000 0.793 106 P CB 0.763 32.498 31.700 0.058 0.000 0.977 107 G N 0.641 109.515 108.800 0.123 0.000 2.544 107 G HA2 0.361 4.321 3.960 -0.000 0.000 0.242 107 G HA3 0.361 4.321 3.960 -0.000 0.000 0.242 107 G C 0.360 175.327 174.900 0.110 0.000 1.247 107 G CA -0.095 45.092 45.100 0.145 0.000 0.840 107 G HN 0.660 nan 8.290 nan 0.000 0.578 108 T N -0.869 113.705 114.554 0.033 0.000 2.788 108 T HA 0.202 4.552 4.350 -0.000 0.000 0.280 108 T C 1.061 175.644 174.700 -0.194 0.000 0.984 108 T CA -0.350 61.712 62.100 -0.062 0.000 0.972 108 T CB 1.171 70.022 68.868 -0.027 0.000 1.039 108 T HN 0.514 nan 8.240 nan 0.000 0.530 109 Q N -0.366 119.146 119.800 -0.479 0.000 2.444 109 Q HA 0.085 4.425 4.340 -0.000 0.000 0.206 109 Q C 0.291 176.350 176.000 0.099 0.000 0.948 109 Q CA 0.360 55.706 55.803 -0.763 0.000 0.946 109 Q CB 0.133 28.465 28.738 -0.677 0.000 1.027 109 Q HN 0.462 nan 8.270 nan 0.000 0.513 110 R N 0.650 121.290 120.500 0.233 0.000 2.196 110 R HA 0.141 4.481 4.340 -0.000 0.000 0.340 110 R C 0.996 177.550 176.300 0.422 0.000 1.043 110 R CA -0.103 56.165 56.100 0.280 0.000 0.883 110 R CB 0.999 31.386 30.300 0.145 0.000 1.078 110 R HN -0.023 nan 8.270 nan 0.000 0.462 111 S N 2.551 118.397 115.700 0.243 0.000 2.387 111 S HA -0.179 4.291 4.470 -0.000 0.000 0.230 111 S C 1.065 175.789 174.600 0.207 0.000 1.035 111 S CA 1.543 59.691 58.200 -0.088 0.000 1.014 111 S CB 0.031 63.027 63.200 -0.340 0.000 0.836 111 S HN 0.542 nan 8.310 nan 0.000 0.466 112 D N 0.869 121.358 120.400 0.148 0.000 2.309 112 D HA -0.046 4.594 4.640 -0.000 0.000 0.212 112 D C 1.765 178.153 176.300 0.146 0.000 0.968 112 D CA 0.625 54.701 54.000 0.126 0.000 0.882 112 D CB -0.209 40.636 40.800 0.074 0.000 0.918 112 D HN 0.498 nan 8.370 nan 0.000 0.503 113 E N -0.248 120.042 120.200 0.150 0.000 2.427 113 E HA -0.053 4.297 4.350 -0.000 0.000 0.196 113 E C -0.045 176.391 176.600 -0.273 0.000 1.028 113 E CA 0.182 56.574 56.400 -0.012 0.000 0.864 113 E CB 0.080 29.730 29.700 -0.084 0.000 0.813 113 E HN 0.454 nan 8.360 nan 0.000 0.514 114 Y N 0.545 120.785 120.300 -0.100 0.000 2.335 114 Y HA 0.151 4.700 4.550 -0.000 0.000 0.339 114 Y C 1.054 176.886 175.900 -0.113 0.000 0.987 114 Y CA -0.615 57.334 58.100 -0.251 0.000 1.140 114 Y CB 1.177 39.346 38.460 -0.486 0.000 1.173 114 Y HN -0.189 nan 8.280 nan 0.000 0.486 115 D N 0.784 121.134 120.400 -0.084 0.000 2.379 115 D HA 0.020 4.660 4.640 -0.000 0.000 0.208 115 D C 0.100 176.423 176.300 0.039 0.000 1.065 115 D CA 0.431 54.444 54.000 0.021 0.000 0.848 115 D CB 0.862 41.627 40.800 -0.058 0.000 0.949 115 D HN 0.309 nan 8.370 nan 0.000 0.509 116 S N -0.282 115.331 115.700 -0.146 0.000 2.521 116 S HA 0.536 5.006 4.470 -0.000 0.000 0.295 116 S C -1.871 172.531 174.600 -0.330 0.000 1.098 116 S CA -0.660 57.458 58.200 -0.137 0.000 0.999 116 S CB 0.935 63.979 63.200 -0.261 0.000 1.034 116 S HN 0.006 nan 8.310 nan 0.000 0.483 117 W N 1.913 123.136 121.300 -0.127 0.000 2.883 117 W HA 0.610 5.270 4.660 -0.000 0.000 0.335 117 W C 0.601 177.089 176.519 -0.051 0.000 1.083 117 W CA -0.610 56.672 57.345 -0.105 0.000 1.233 117 W CB 1.332 30.711 29.460 -0.135 0.000 1.412 117 W HN 0.889 nan 8.180 nan 0.000 0.490 118 G N 1.154 110.052 108.800 0.164 0.000 2.667 118 G HA2 0.176 4.136 3.960 -0.000 0.000 0.250 118 G HA3 0.176 4.136 3.960 -0.000 0.000 0.250 118 G C 0.676 175.747 174.900 0.285 0.000 1.212 118 G CA -0.415 44.773 45.100 0.147 0.000 0.874 118 G HN 0.647 nan 8.290 nan 0.000 0.561 119 Q N -0.286 119.627 119.800 0.189 0.000 2.472 119 Q HA 0.281 4.621 4.340 -0.000 0.000 0.208 119 Q C 0.953 177.065 176.000 0.186 0.000 0.958 119 Q CA 0.519 56.437 55.803 0.193 0.000 0.932 119 Q CB -0.059 28.742 28.738 0.106 0.000 1.007 119 Q HN 1.488 nan 8.270 nan 0.000 0.508 120 G N 0.337 109.176 108.800 0.064 0.000 2.705 120 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.686 120 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.686 120 G C -0.941 173.864 174.900 -0.157 0.000 1.285 120 G CA -0.155 44.718 45.100 -0.378 0.000 0.800 120 G HN 0.266 nan 8.290 nan 0.000 0.611 121 T N 0.202 114.672 114.554 -0.140 0.000 2.916 121 T HA 0.570 4.920 4.350 -0.000 0.000 0.298 121 T C -0.101 174.595 174.700 -0.007 0.000 1.031 121 T CA -0.196 61.882 62.100 -0.036 0.000 0.993 121 T CB 1.714 70.590 68.868 0.013 0.000 1.045 121 T HN 1.023 nan 8.240 nan 0.000 0.454 122 Q N 2.816 122.616 119.800 -0.000 0.000 2.297 122 Q HA 0.508 4.848 4.340 -0.000 0.000 0.267 122 Q C -1.211 174.807 176.000 0.029 0.000 1.006 122 Q CA -0.013 55.809 55.803 0.032 0.000 0.896 122 Q CB 0.646 29.395 28.738 0.019 0.000 1.186 122 Q HN 0.489 nan 8.270 nan 0.000 0.392 123 V N 4.603 124.564 119.914 0.079 0.000 2.409 123 V HA 0.525 4.645 4.120 -0.000 0.000 0.291 123 V C -0.560 175.567 176.094 0.055 0.000 1.020 123 V CA -0.585 61.718 62.300 0.005 0.000 0.848 123 V CB 2.021 33.763 31.823 -0.134 0.000 0.990 123 V HN 0.888 nan 8.190 nan 0.000 0.430 124 T N 4.300 118.863 114.554 0.015 0.000 2.841 124 T HA 0.540 4.890 4.350 -0.000 0.000 0.285 124 T C -0.587 174.120 174.700 0.011 0.000 0.991 124 T CA -0.411 61.705 62.100 0.028 0.000 0.966 124 T CB 1.747 70.628 68.868 0.022 0.000 0.962 124 T HN 0.298 nan 8.240 nan 0.000 0.438 125 V N 3.973 123.902 119.914 0.024 0.000 2.334 125 V HA 0.438 4.558 4.120 -0.000 0.000 0.281 125 V C 0.716 176.820 176.094 0.017 0.000 1.016 125 V CA -0.815 61.494 62.300 0.016 0.000 0.832 125 V CB 1.006 32.846 31.823 0.029 0.000 0.999 125 V HN 1.082 nan 8.190 nan 0.000 0.439 126 S N 0.000 115.704 115.700 0.008 0.000 2.498 126 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 126 S CA 0.000 58.205 58.200 0.008 0.000 1.107 126 S CB 0.000 63.201 63.200 0.002 0.000 0.593 126 S HN 0.000 nan 8.310 nan 0.000 0.517