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 2ook_1_B DATA FIRST_RESID 4 DATA SEQUENCE KKHGLSIGIN RIESVFFVTL KAIGTLTHED YLVITPXLEG ALSQVDQPKV DATA SEQUENCE SLFLDATELD GWDLRAAWDD LKLGLKXXSE FERVAILGNK DWQEWAAKIG DATA SEQUENCE SWFIAGEIKY FEDEDDALKW LRY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.465 176.600 -0.225 0.000 0.988 4 K CA 0.000 56.211 56.287 -0.126 0.000 0.838 4 K CB 0.000 32.427 32.500 -0.121 0.000 1.064 5 K N 3.133 123.363 120.400 -0.283 0.000 2.143 5 K HA 0.370 4.691 4.320 0.002 0.000 0.272 5 K C -0.743 175.579 176.600 -0.463 0.000 1.001 5 K CA -0.830 55.315 56.287 -0.236 0.000 0.915 5 K CB 0.963 33.396 32.500 -0.111 0.000 1.047 5 K HN 0.448 nan 8.250 nan 0.000 0.458 6 H N 0.731 119.803 119.070 0.004 0.000 2.689 6 H HA 0.503 5.060 4.556 0.002 0.000 0.346 6 H C 0.100 175.432 175.328 0.007 0.000 1.037 6 H CA -0.620 55.424 56.048 -0.006 0.000 1.234 6 H CB 2.044 31.807 29.762 0.001 0.000 1.572 6 H HN 0.953 nan 8.280 nan 0.000 0.524 7 G N 1.564 110.414 108.800 0.083 0.000 2.367 7 G HA2 0.305 4.267 3.960 0.002 0.000 0.272 7 G HA3 0.305 4.267 3.960 0.002 0.000 0.272 7 G C -2.106 172.824 174.900 0.051 0.000 1.271 7 G CA -0.845 44.300 45.100 0.075 0.000 0.893 7 G HN 0.428 nan 8.290 nan 0.000 0.485 8 L N 0.460 121.732 121.223 0.083 0.000 2.466 8 L HA 0.717 5.058 4.340 0.002 0.000 0.258 8 L C -0.016 176.910 176.870 0.094 0.000 0.973 8 L CA -0.743 54.156 54.840 0.099 0.000 0.826 8 L CB 2.619 44.773 42.059 0.159 0.000 1.372 8 L HN 1.030 nan 8.230 nan 0.000 0.409 9 S N 1.777 117.533 115.700 0.094 0.000 2.568 9 S HA 0.855 5.326 4.470 0.002 0.000 0.293 9 S C -0.970 173.693 174.600 0.106 0.000 1.089 9 S CA -0.728 57.523 58.200 0.086 0.000 0.945 9 S CB 2.425 65.666 63.200 0.069 0.000 1.077 9 S HN 0.579 nan 8.310 nan 0.000 0.485 10 I N 0.862 121.490 120.570 0.097 0.000 2.647 10 I HA 0.810 4.981 4.170 0.002 0.000 0.295 10 I C -0.083 176.085 176.117 0.086 0.000 1.078 10 I CA -0.148 61.219 61.300 0.112 0.000 1.048 10 I CB 1.787 39.863 38.000 0.126 0.000 1.239 10 I HN 1.068 nan 8.210 nan 0.000 0.421 11 G N 6.503 115.355 108.800 0.087 0.000 2.663 11 G HA2 0.610 4.571 3.960 0.002 0.000 0.299 11 G HA3 0.610 4.571 3.960 0.002 0.000 0.299 11 G C -1.848 173.070 174.900 0.030 0.000 1.372 11 G CA -0.620 44.510 45.100 0.050 0.000 0.781 11 G HN 0.528 nan 8.290 nan 0.000 0.491 12 I N 1.002 121.564 120.570 -0.014 0.000 2.447 12 I HA 0.334 4.505 4.170 0.002 0.000 0.287 12 I C -0.646 175.390 176.117 -0.134 0.000 1.023 12 I CA -0.565 60.702 61.300 -0.055 0.000 1.083 12 I CB 2.060 40.053 38.000 -0.012 0.000 1.245 12 I HN 0.400 nan 8.210 nan 0.000 0.434 13 N N 5.281 123.722 118.700 -0.431 0.000 2.362 13 N HA 0.588 5.329 4.740 0.002 0.000 0.299 13 N C -1.033 174.118 175.510 -0.599 0.000 1.170 13 N CA -1.001 51.734 53.050 -0.526 0.000 0.825 13 N CB 2.525 40.620 38.487 -0.654 0.000 1.299 13 N HN 0.463 nan 8.380 nan 0.000 0.502 14 R N 1.959 122.259 120.500 -0.333 0.000 2.534 14 R HA 0.534 4.875 4.340 0.002 0.000 0.301 14 R C -1.556 174.677 176.300 -0.112 0.000 0.961 14 R CA -0.435 55.467 56.100 -0.331 0.000 0.871 14 R CB 0.901 30.838 30.300 -0.605 0.000 1.170 14 R HN 0.542 nan 8.270 nan 0.000 0.446 15 I N 5.374 125.968 120.570 0.040 0.000 2.406 15 I HA 0.151 4.322 4.170 0.002 0.000 0.290 15 I C 0.626 176.712 176.117 -0.051 0.000 0.999 15 I CA -0.357 60.962 61.300 0.032 0.000 1.124 15 I CB 1.837 39.891 38.000 0.091 0.000 1.289 15 I HN 0.998 nan 8.210 nan 0.000 0.441 16 E N 4.071 124.227 120.200 -0.073 0.000 3.383 16 E HA -0.417 3.934 4.350 0.002 0.000 0.447 16 E C 0.760 177.277 176.600 -0.139 0.000 1.596 16 E CA 1.793 58.141 56.400 -0.087 0.000 1.229 16 E CB -1.219 28.443 29.700 -0.062 0.000 1.375 16 E HN 0.641 nan 8.360 nan 0.000 0.443 17 S N 0.412 116.036 115.700 -0.127 0.000 2.578 17 S HA 0.443 4.914 4.470 0.002 0.000 0.231 17 S C 0.160 174.645 174.600 -0.192 0.000 0.994 17 S CA -0.104 58.000 58.200 -0.159 0.000 0.956 17 S CB 0.820 63.974 63.200 -0.078 0.000 0.870 17 S HN 0.319 nan 8.310 nan 0.000 0.494 18 V N 2.813 122.626 119.914 -0.168 0.000 2.357 18 V HA 0.503 4.624 4.120 0.002 0.000 0.284 18 V C -0.822 175.246 176.094 -0.043 0.000 1.018 18 V CA -0.801 61.467 62.300 -0.053 0.000 0.841 18 V CB 0.416 32.259 31.823 0.033 0.000 0.991 18 V HN 0.371 nan 8.190 nan 0.000 0.437 19 F N 5.867 125.874 119.950 0.094 0.000 2.412 19 F HA 0.662 5.190 4.527 0.002 0.000 0.348 19 F C 0.107 176.008 175.800 0.167 0.000 1.102 19 F CA -0.285 57.743 58.000 0.048 0.000 1.196 19 F CB 0.855 39.859 39.000 0.007 0.000 1.144 19 F HN 0.537 nan 8.300 nan 0.000 0.541 20 F N 0.182 120.265 119.950 0.221 0.000 2.599 20 F HA 0.791 5.320 4.527 0.002 0.000 0.311 20 F C -1.366 174.539 175.800 0.175 0.000 1.076 20 F CA -1.703 56.395 58.000 0.164 0.000 0.937 20 F CB 0.202 39.252 39.000 0.084 0.000 1.282 20 F HN 0.091 nan 8.300 nan 0.000 0.460 21 V N 1.286 121.393 119.914 0.322 0.000 2.649 21 V HA 0.477 4.598 4.120 0.002 0.000 0.292 21 V C 0.079 176.333 176.094 0.267 0.000 1.055 21 V CA -0.036 62.398 62.300 0.223 0.000 1.023 21 V CB 1.297 33.302 31.823 0.304 0.000 0.992 21 V HN 0.964 nan 8.190 nan 0.000 0.480 22 T N 4.796 119.465 114.554 0.191 0.000 2.861 22 T HA 0.687 5.038 4.350 0.002 0.000 0.287 22 T C -1.381 173.426 174.700 0.179 0.000 1.003 22 T CA -0.419 61.847 62.100 0.277 0.000 0.977 22 T CB 1.097 70.140 68.868 0.291 0.000 0.996 22 T HN 0.498 nan 8.240 nan 0.000 0.448 23 L N 4.191 125.496 121.223 0.136 0.000 2.436 23 L HA 0.729 5.070 4.340 0.002 0.000 0.268 23 L C -1.103 175.805 176.870 0.062 0.000 0.974 23 L CA -0.465 54.448 54.840 0.121 0.000 0.826 23 L CB 1.843 44.008 42.059 0.175 0.000 1.291 23 L HN 0.626 nan 8.230 nan 0.000 0.406 24 K N 4.039 124.487 120.400 0.079 0.000 2.376 24 K HA 0.906 5.227 4.320 0.002 0.000 0.257 24 K C -1.533 175.100 176.600 0.055 0.000 0.939 24 K CA -0.499 55.813 56.287 0.042 0.000 0.809 24 K CB 1.769 34.301 32.500 0.054 0.000 1.121 24 K HN 0.777 nan 8.250 nan 0.000 0.425 25 A N 5.443 128.280 122.820 0.029 0.000 2.331 25 A HA 0.694 5.015 4.320 0.002 0.000 0.320 25 A C -0.694 176.878 177.584 -0.021 0.000 1.138 25 A CA -0.909 51.139 52.037 0.018 0.000 0.790 25 A CB 0.382 19.399 19.000 0.028 0.000 1.206 25 A HN 0.822 nan 8.150 nan 0.000 0.470 26 I N -0.415 120.136 120.570 -0.031 0.000 2.769 26 I HA 0.876 5.048 4.170 0.002 0.000 0.298 26 I C 0.391 176.473 176.117 -0.058 0.000 1.128 26 I CA -0.096 61.172 61.300 -0.052 0.000 1.031 26 I CB 2.026 39.996 38.000 -0.050 0.000 1.235 26 I HN 1.645 nan 8.210 nan 0.000 0.423 27 G N 4.176 112.929 108.800 -0.078 0.000 2.562 27 G HA2 -0.170 3.792 3.960 0.002 0.000 0.250 27 G HA3 -0.170 3.792 3.960 0.002 0.000 0.250 27 G C -0.295 174.646 174.900 0.069 0.000 1.269 27 G CA -0.018 45.088 45.100 0.010 0.000 0.919 27 G HN 0.942 nan 8.290 nan 0.000 0.574 28 T N 1.483 116.203 114.554 0.276 0.000 2.809 28 T HA 0.582 4.934 4.350 0.002 0.000 0.296 28 T C 0.369 175.047 174.700 -0.036 0.000 1.015 28 T CA -0.368 61.731 62.100 -0.002 0.000 0.954 28 T CB 0.854 69.708 68.868 -0.024 0.000 0.950 28 T HN 0.602 nan 8.240 nan 0.000 0.450 29 L N 4.130 125.293 121.223 -0.100 0.000 2.305 29 L HA 0.500 4.841 4.340 0.002 0.000 0.281 29 L C 1.253 178.194 176.870 0.118 0.000 1.085 29 L CA -0.661 54.108 54.840 -0.118 0.000 0.813 29 L CB 0.641 42.268 42.059 -0.720 0.000 1.157 29 L HN 0.669 nan 8.230 nan 0.000 0.436 30 T N -2.986 111.738 114.554 0.283 0.000 2.937 30 T HA 0.209 4.560 4.350 0.002 0.000 0.283 30 T C 0.856 175.856 174.700 0.500 0.000 1.012 30 T CA -0.519 61.779 62.100 0.330 0.000 0.997 30 T CB 1.432 70.405 68.868 0.175 0.000 1.136 30 T HN 0.588 nan 8.240 nan 0.000 0.551 31 H N -0.186 119.038 119.070 0.258 0.000 2.353 31 H HA -0.027 4.530 4.556 0.002 0.000 0.300 31 H C 2.407 177.817 175.328 0.136 0.000 1.090 31 H CA 2.486 58.620 56.048 0.142 0.000 1.327 31 H CB -0.226 29.557 29.762 0.035 0.000 1.383 31 H HN 0.655 nan 8.280 nan 0.000 0.508 32 E N 0.206 120.480 120.200 0.124 0.000 2.085 32 E HA -0.181 4.170 4.350 0.002 0.000 0.194 32 E C 1.769 178.402 176.600 0.055 0.000 0.994 32 E CA 1.584 58.013 56.400 0.049 0.000 0.801 32 E CB -0.412 29.331 29.700 0.073 0.000 0.743 32 E HN 0.677 nan 8.360 nan 0.000 0.453 33 D N -0.926 119.577 120.400 0.171 0.000 2.123 33 D HA -0.149 4.492 4.640 0.002 0.000 0.196 33 D C 1.753 178.188 176.300 0.224 0.000 0.992 33 D CA 1.648 55.799 54.000 0.253 0.000 0.833 33 D CB -0.757 40.277 40.800 0.390 0.000 0.954 33 D HN 0.525 nan 8.370 nan 0.000 0.455 34 Y N 1.553 121.827 120.300 -0.043 0.000 2.081 34 Y HA -0.225 4.326 4.550 0.002 0.000 0.280 34 Y C 2.325 177.907 175.900 -0.530 0.000 1.163 34 Y CA 1.502 59.153 58.100 -0.749 0.000 1.135 34 Y CB -0.425 37.299 38.460 -1.226 0.000 0.970 34 Y HN -0.081 nan 8.280 nan 0.000 0.498 35 L N -1.270 119.812 121.223 -0.235 0.000 2.131 35 L HA -0.220 4.121 4.340 0.002 0.000 0.210 35 L C 2.157 178.923 176.870 -0.174 0.000 1.092 35 L CA 1.041 55.763 54.840 -0.196 0.000 0.759 35 L CB -0.633 41.338 42.059 -0.146 0.000 0.903 35 L HN 0.164 nan 8.230 nan 0.000 0.435 36 V N -0.520 119.321 119.914 -0.122 0.000 2.599 36 V HA -0.118 4.004 4.120 0.002 0.000 0.245 36 V C 2.082 178.121 176.094 -0.092 0.000 1.046 36 V CA 1.265 63.521 62.300 -0.075 0.000 1.065 36 V CB 0.101 31.916 31.823 -0.014 0.000 0.703 36 V HN 0.291 nan 8.190 nan 0.000 0.464 37 I N 0.814 121.321 120.570 -0.105 0.000 2.585 37 I HA -0.108 4.063 4.170 0.002 0.000 0.254 37 I C 2.697 178.697 176.117 -0.195 0.000 1.129 37 I CA 1.475 62.732 61.300 -0.071 0.000 1.455 37 I CB -0.560 37.498 38.000 0.096 0.000 1.111 37 I HN 0.441 nan 8.210 nan 0.000 0.433 38 T N -1.171 113.107 114.554 -0.459 0.000 2.788 38 T HA 0.038 4.389 4.350 0.002 0.000 0.268 38 T C -1.347 173.149 174.700 -0.342 0.000 1.044 38 T CA 0.099 61.863 62.100 -0.561 0.000 1.139 38 T CB -1.840 66.341 68.868 -1.144 0.000 0.867 38 T HN 0.099 nan 8.240 nan 0.000 0.454 42 E N 0.145 120.305 120.200 -0.066 0.000 2.106 42 E HA -0.038 4.313 4.350 0.002 0.000 0.192 42 E C 1.750 178.332 176.600 -0.031 0.000 0.984 42 E CA 1.133 57.500 56.400 -0.055 0.000 0.806 42 E CB -0.226 29.416 29.700 -0.097 0.000 0.750 42 E HN 0.637 nan 8.360 nan 0.000 0.458 43 G N 1.375 110.154 108.800 -0.036 0.000 2.440 43 G HA2 -0.283 3.678 3.960 0.002 0.000 0.218 43 G HA3 -0.283 3.678 3.960 0.002 0.000 0.218 43 G C 1.687 176.583 174.900 -0.008 0.000 1.154 43 G CA 0.940 46.025 45.100 -0.024 0.000 0.767 43 G HN 0.346 nan 8.290 nan 0.000 0.552 44 A N 0.596 123.420 122.820 0.006 0.000 1.877 44 A HA 0.103 4.424 4.320 0.002 0.000 0.216 44 A C 2.440 180.046 177.584 0.037 0.000 1.186 44 A CA 1.307 53.358 52.037 0.024 0.000 0.620 44 A CB -0.478 18.548 19.000 0.044 0.000 0.822 44 A HN 0.341 nan 8.150 nan 0.000 0.443 45 L N 0.672 121.928 121.223 0.054 0.000 2.131 45 L HA -0.171 4.170 4.340 0.002 0.000 0.210 45 L C 2.856 179.739 176.870 0.022 0.000 1.092 45 L CA 1.475 56.357 54.840 0.071 0.000 0.759 45 L CB -0.419 41.704 42.059 0.107 0.000 0.903 45 L HN 0.609 nan 8.230 nan 0.000 0.435 46 S N -1.280 114.422 115.700 0.003 0.000 2.507 46 S HA -0.141 4.331 4.470 0.002 0.000 0.235 46 S C 1.640 176.229 174.600 -0.018 0.000 0.988 46 S CA 0.584 58.776 58.200 -0.014 0.000 0.944 46 S CB -0.126 63.063 63.200 -0.019 0.000 0.762 46 S HN 0.445 nan 8.310 nan 0.000 0.526 47 Q N 0.728 120.521 119.800 -0.012 0.000 2.282 47 Q HA 0.318 4.660 4.340 0.002 0.000 0.206 47 Q C -0.165 175.818 176.000 -0.027 0.000 0.878 47 Q CA 0.035 55.826 55.803 -0.021 0.000 0.944 47 Q CB 0.497 29.223 28.738 -0.020 0.000 1.100 47 Q HN 0.449 nan 8.270 nan 0.000 0.509 48 V N 2.717 122.621 119.914 -0.017 0.000 2.405 48 V HA 0.007 4.129 4.120 0.002 0.000 0.264 48 V C 0.807 176.877 176.094 -0.040 0.000 1.048 48 V CA 0.333 62.621 62.300 -0.020 0.000 0.966 48 V CB 0.955 32.790 31.823 0.020 0.000 1.015 48 V HN 0.060 nan 8.190 nan 0.000 0.477 49 D N 2.830 123.201 120.400 -0.050 0.000 2.417 49 D HA 0.008 4.649 4.640 0.002 0.000 0.207 49 D C 1.143 177.418 176.300 -0.040 0.000 1.075 49 D CA 0.073 54.045 54.000 -0.047 0.000 0.851 49 D CB 0.428 41.198 40.800 -0.051 0.000 0.976 49 D HN 0.663 nan 8.370 nan 0.000 0.505 50 Q N 0.903 120.681 119.800 -0.037 0.000 2.239 50 Q HA 0.029 4.370 4.340 0.002 0.000 0.286 50 Q C -1.655 174.348 176.000 0.005 0.000 1.102 50 Q CA -0.947 54.851 55.803 -0.009 0.000 0.936 50 Q CB 1.307 30.056 28.738 0.019 0.000 1.127 50 Q HN 0.035 nan 8.270 nan 0.000 0.380 51 P HA -0.127 nan 4.420 nan 0.000 0.216 51 P C -0.539 176.771 177.300 0.017 0.000 1.153 51 P CA 1.037 64.140 63.100 0.004 0.000 0.848 51 P CB 0.230 31.934 31.700 0.007 0.000 0.787 52 K N 0.324 120.748 120.400 0.040 0.000 2.316 52 K HA 0.565 4.886 4.320 0.002 0.000 0.267 52 K C -1.238 175.420 176.600 0.097 0.000 1.025 52 K CA -0.811 55.510 56.287 0.056 0.000 0.896 52 K CB 0.551 33.079 32.500 0.046 0.000 1.124 52 K HN -0.129 nan 8.250 nan 0.000 0.451 53 V N 2.928 122.922 119.914 0.133 0.000 3.012 53 V HA 0.667 4.788 4.120 0.002 0.000 0.307 53 V C -0.863 175.448 176.094 0.363 0.000 1.166 53 V CA -0.307 62.130 62.300 0.229 0.000 0.974 53 V CB 2.877 34.837 31.823 0.228 0.000 1.040 53 V HN 0.990 nan 8.190 nan 0.000 0.428 54 S N 4.017 119.918 115.700 0.335 0.000 2.677 54 S HA 0.849 5.320 4.470 0.002 0.000 0.304 54 S C -1.152 173.512 174.600 0.108 0.000 1.108 54 S CA -0.534 57.809 58.200 0.238 0.000 0.944 54 S CB 1.834 65.074 63.200 0.067 0.000 1.127 54 S HN 0.817 nan 8.310 nan 0.000 0.511 55 L N 1.755 122.830 121.223 -0.247 0.000 2.385 55 L HA 0.692 5.034 4.340 0.002 0.000 0.273 55 L C -1.551 175.277 176.870 -0.069 0.000 0.990 55 L CA -0.525 54.108 54.840 -0.345 0.000 0.821 55 L CB 1.242 42.625 42.059 -1.127 0.000 1.279 55 L HN 0.608 nan 8.230 nan 0.000 0.412 56 F N 6.114 126.053 119.950 -0.019 0.000 2.404 56 F HA 0.557 5.085 4.527 0.002 0.000 0.354 56 F C -1.333 174.468 175.800 0.000 0.000 1.122 56 F CA -0.666 57.330 58.000 -0.007 0.000 1.080 56 F CB 1.097 40.139 39.000 0.069 0.000 1.131 56 F HN 0.454 nan 8.300 nan 0.000 0.471 57 L N 6.966 127.884 121.223 -0.508 0.000 2.318 57 L HA 0.326 4.668 4.340 0.002 0.000 0.277 57 L C -1.089 175.427 176.870 -0.590 0.000 1.008 57 L CA -0.617 53.975 54.840 -0.413 0.000 0.846 57 L CB 0.645 42.575 42.059 -0.215 0.000 1.220 57 L HN 0.568 nan 8.230 nan 0.000 0.423 58 D N 4.463 124.519 120.400 -0.573 0.000 2.411 58 D HA 0.278 4.919 4.640 0.002 0.000 0.225 58 D C 0.332 176.543 176.300 -0.147 0.000 1.156 58 D CA -0.074 53.676 54.000 -0.417 0.000 0.874 58 D CB 1.773 42.426 40.800 -0.245 0.000 1.034 58 D HN 0.566 nan 8.370 nan 0.000 0.502 59 A N 3.047 125.817 122.820 -0.083 0.000 2.574 59 A HA 0.112 4.433 4.320 0.002 0.000 0.283 59 A C 1.726 179.319 177.584 0.014 0.000 1.270 59 A CA 0.189 52.218 52.037 -0.013 0.000 0.945 59 A CB -0.388 18.628 19.000 0.026 0.000 1.127 59 A HN 0.564 nan 8.150 nan 0.000 0.522 60 T N -1.954 112.604 114.554 0.006 0.000 2.833 60 T HA -0.140 4.211 4.350 0.002 0.000 0.269 60 T C 1.002 175.708 174.700 0.010 0.000 1.054 60 T CA 1.802 63.915 62.100 0.022 0.000 1.135 60 T CB -0.261 68.622 68.868 0.024 0.000 0.869 60 T HN 0.553 nan 8.240 nan 0.000 0.466 61 E N 0.269 120.464 120.200 -0.008 0.000 2.501 61 E HA 0.335 4.686 4.350 0.002 0.000 0.200 61 E C -0.439 176.130 176.600 -0.051 0.000 1.016 61 E CA -0.459 55.926 56.400 -0.025 0.000 0.921 61 E CB 0.357 30.040 29.700 -0.028 0.000 1.034 61 E HN 0.328 nan 8.360 nan 0.000 0.468 62 L N 1.470 122.659 121.223 -0.058 0.000 2.281 62 L HA 0.133 4.475 4.340 0.002 0.000 0.285 62 L C 0.372 177.133 176.870 -0.180 0.000 1.074 62 L CA 0.385 55.153 54.840 -0.120 0.000 0.817 62 L CB 0.815 42.801 42.059 -0.122 0.000 1.168 62 L HN -0.126 nan 8.230 nan 0.000 0.434 63 D N 3.417 123.680 120.400 -0.228 0.000 2.338 63 D HA 0.314 4.956 4.640 0.002 0.000 0.208 63 D C 0.818 176.769 176.300 -0.582 0.000 0.997 63 D CA 1.107 54.963 54.000 -0.240 0.000 0.880 63 D CB 0.797 41.530 40.800 -0.112 0.000 0.980 63 D HN 0.734 nan 8.370 nan 0.000 0.509 64 G N -0.061 108.204 108.800 -0.892 0.000 2.339 64 G HA2 0.267 4.228 3.960 0.002 0.000 0.275 64 G HA3 0.267 4.228 3.960 0.002 0.000 0.275 64 G C -2.007 172.297 174.900 -0.994 0.000 1.323 64 G CA -0.361 43.593 45.100 -1.910 0.000 0.927 64 G HN 0.122 nan 8.290 nan 0.000 0.486 65 W N -0.743 119.969 121.300 -0.981 0.000 3.075 65 W HA 0.736 5.397 4.660 0.002 0.000 0.334 65 W C -1.416 175.113 176.519 0.016 0.000 1.243 65 W CA -1.273 55.854 57.345 -0.362 0.000 1.170 65 W CB 0.555 29.801 29.460 -0.358 0.000 1.452 65 W HN 0.442 nan 8.180 nan 0.000 0.572 66 D N 2.099 122.767 120.400 0.447 0.000 2.371 66 D HA 0.111 4.752 4.640 0.002 0.000 0.256 66 D C 1.220 177.843 176.300 0.538 0.000 1.193 66 D CA 0.084 54.312 54.000 0.381 0.000 0.881 66 D CB 1.346 42.319 40.800 0.288 0.000 1.143 66 D HN 0.518 nan 8.370 nan 0.000 0.473 67 L N 2.102 123.573 121.223 0.413 0.000 2.362 67 L HA -0.093 4.248 4.340 0.002 0.000 0.219 67 L C 2.093 179.136 176.870 0.287 0.000 1.134 67 L CA 0.697 55.782 54.840 0.407 0.000 0.807 67 L CB -0.020 42.187 42.059 0.245 0.000 0.927 67 L HN 0.145 nan 8.230 nan 0.000 0.447 68 R N 0.091 120.713 120.500 0.203 0.000 2.317 68 R HA 0.274 4.615 4.340 0.002 0.000 0.208 68 R C 0.633 176.958 176.300 0.042 0.000 0.914 68 R CA 0.125 56.282 56.100 0.093 0.000 1.060 68 R CB -0.073 30.252 30.300 0.042 0.000 1.015 68 R HN 0.164 nan 8.270 nan 0.000 0.498 69 A N 0.189 123.110 122.820 0.169 0.000 2.271 69 A HA 0.554 4.875 4.320 0.002 0.000 0.288 69 A C 1.171 178.764 177.584 0.014 0.000 1.094 69 A CA 0.166 52.305 52.037 0.171 0.000 0.828 69 A CB 0.596 19.865 19.000 0.449 0.000 1.091 69 A HN 0.217 nan 8.150 nan 0.000 0.493 70 A N -0.796 121.848 122.820 -0.295 0.000 2.216 70 A HA -0.014 4.307 4.320 0.002 0.000 0.214 70 A C 1.481 178.687 177.584 -0.631 0.000 1.160 70 A CA 1.000 52.611 52.037 -0.711 0.000 0.725 70 A CB -0.835 17.283 19.000 -1.470 0.000 0.784 70 A HN 0.901 nan 8.150 nan 0.000 0.472 71 W N 0.229 121.308 121.300 -0.368 0.000 2.321 71 W HA -0.200 4.461 4.660 0.002 0.000 0.306 71 W C 1.736 178.059 176.519 -0.327 0.000 1.217 71 W CA 1.119 58.192 57.345 -0.454 0.000 1.257 71 W CB -0.299 28.622 29.460 -0.898 0.000 1.145 71 W HN 0.316 nan 8.180 nan 0.000 0.509 72 D N -0.093 120.447 120.400 0.232 0.000 2.133 72 D HA -0.178 4.464 4.640 0.002 0.000 0.195 72 D C 1.391 177.863 176.300 0.287 0.000 0.997 72 D CA 1.580 55.866 54.000 0.477 0.000 0.840 72 D CB -0.389 40.676 40.800 0.443 0.000 0.947 72 D HN 0.138 nan 8.370 nan 0.000 0.452 73 D N -0.391 120.056 120.400 0.077 0.000 2.339 73 D HA -0.002 4.639 4.640 0.002 0.000 0.217 73 D C 0.603 176.854 176.300 -0.082 0.000 1.050 73 D CA -0.256 53.752 54.000 0.013 0.000 0.856 73 D CB 0.105 40.882 40.800 -0.039 0.000 0.922 73 D HN 0.153 nan 8.370 nan 0.000 0.518 74 L N 1.819 122.895 121.223 -0.244 0.000 2.490 74 L HA 0.031 4.372 4.340 0.002 0.000 0.274 74 L C -0.113 176.522 176.870 -0.392 0.000 1.201 74 L CA 0.444 55.005 54.840 -0.465 0.000 0.869 74 L CB 0.277 41.723 42.059 -1.022 0.000 1.123 74 L HN -0.311 nan 8.230 nan 0.000 0.484 75 K N 6.958 127.200 120.400 -0.262 0.000 2.502 75 K HA 0.471 4.792 4.320 0.002 0.000 0.254 75 K C -1.144 175.363 176.600 -0.156 0.000 0.947 75 K CA -0.342 55.855 56.287 -0.150 0.000 0.834 75 K CB 1.595 34.066 32.500 -0.049 0.000 1.112 75 K HN 0.588 nan 8.250 nan 0.000 0.427 76 L N 1.342 122.474 121.223 -0.152 0.000 2.325 76 L HA 0.769 5.110 4.340 0.002 0.000 0.278 76 L C 0.679 177.630 176.870 0.134 0.000 1.023 76 L CA -0.688 54.134 54.840 -0.029 0.000 0.811 76 L CB 1.997 44.056 42.059 0.001 0.000 1.249 76 L HN 0.748 nan 8.230 nan 0.000 0.431 77 G N 2.205 111.079 108.800 0.124 0.000 2.663 77 G HA2 0.658 4.619 3.960 0.002 0.000 0.299 77 G HA3 0.658 4.619 3.960 0.002 0.000 0.299 77 G C -1.599 173.297 174.900 -0.007 0.000 1.372 77 G CA -0.686 44.468 45.100 0.088 0.000 0.781 77 G HN 0.343 nan 8.290 nan 0.000 0.491 78 L N 0.005 121.162 121.223 -0.110 0.000 2.332 78 L HA 0.594 4.936 4.340 0.002 0.000 0.269 78 L C 0.995 177.816 176.870 -0.082 0.000 1.016 78 L CA -1.089 53.663 54.840 -0.147 0.000 0.809 78 L CB 1.775 43.662 42.059 -0.287 0.000 1.280 78 L HN 0.590 nan 8.230 nan 0.000 0.447 83 E N 0.271 120.416 120.200 -0.091 0.000 2.366 83 E HA 0.418 4.769 4.350 0.002 0.000 0.278 83 E C -1.453 175.115 176.600 -0.054 0.000 0.923 83 E CA -0.770 55.589 56.400 -0.067 0.000 0.761 83 E CB 1.245 30.968 29.700 0.038 0.000 1.231 83 E HN 0.217 nan 8.360 nan 0.000 0.443 84 F N 1.930 121.944 119.950 0.106 0.000 2.518 84 F HA 0.026 4.555 4.527 0.002 0.000 0.359 84 F C 1.900 177.739 175.800 0.066 0.000 1.118 84 F CA 0.174 58.227 58.000 0.089 0.000 1.287 84 F CB 0.523 39.582 39.000 0.099 0.000 1.132 84 F HN 0.483 nan 8.300 nan 0.000 0.587 85 E N 1.916 122.268 120.200 0.252 0.000 2.051 85 E HA -0.000 4.351 4.350 0.002 0.000 0.189 85 E C 0.383 177.031 176.600 0.081 0.000 0.979 85 E CA 1.104 57.573 56.400 0.115 0.000 0.803 85 E CB 0.178 29.905 29.700 0.046 0.000 0.761 85 E HN 0.540 nan 8.360 nan 0.000 0.451 86 R N -0.427 120.111 120.500 0.063 0.000 2.725 86 R HA 0.544 4.886 4.340 0.002 0.000 0.277 86 R C -1.185 175.157 176.300 0.071 0.000 0.987 86 R CA -0.580 55.531 56.100 0.018 0.000 0.901 86 R CB 2.656 32.742 30.300 -0.358 0.000 1.207 86 R HN -0.186 nan 8.270 nan 0.000 0.463 87 V N 1.444 121.477 119.914 0.198 0.000 2.483 87 V HA 0.551 4.673 4.120 0.002 0.000 0.297 87 V C -0.652 175.627 176.094 0.309 0.000 1.027 87 V CA -0.799 61.530 62.300 0.049 0.000 0.855 87 V CB 1.699 33.423 31.823 -0.165 0.000 0.995 87 V HN 0.909 nan 8.190 nan 0.000 0.424 88 A N 6.618 129.614 122.820 0.292 0.000 2.258 88 A HA 0.859 5.180 4.320 0.002 0.000 0.316 88 A C -0.603 177.079 177.584 0.163 0.000 1.279 88 A CA -0.391 51.872 52.037 0.377 0.000 0.876 88 A CB 0.341 19.584 19.000 0.406 0.000 1.170 88 A HN 0.787 nan 8.150 nan 0.000 0.520 89 I N 2.874 123.568 120.570 0.206 0.000 2.336 89 I HA 0.304 4.475 4.170 0.002 0.000 0.292 89 I C -0.566 175.680 176.117 0.216 0.000 0.991 89 I CA -0.619 60.769 61.300 0.146 0.000 1.227 89 I CB 1.589 39.726 38.000 0.228 0.000 1.366 89 I HN 0.558 nan 8.210 nan 0.000 0.466 90 L N 6.706 127.945 121.223 0.026 0.000 2.287 90 L HA 0.900 5.241 4.340 0.002 0.000 0.287 90 L C -0.053 176.849 176.870 0.053 0.000 1.022 90 L CA 0.328 55.172 54.840 0.008 0.000 0.814 90 L CB 1.187 43.219 42.059 -0.044 0.000 1.217 90 L HN 0.690 nan 8.230 nan 0.000 0.420 91 G N 2.976 111.778 108.800 0.003 0.000 2.660 91 G HA2 0.239 4.200 3.960 0.002 0.000 0.290 91 G HA3 0.239 4.200 3.960 0.002 0.000 0.290 91 G C -0.476 174.451 174.900 0.045 0.000 1.432 91 G CA -0.540 44.645 45.100 0.143 0.000 0.807 91 G HN 0.460 nan 8.290 nan 0.000 0.485 92 N N -0.656 118.113 118.700 0.115 0.000 2.294 92 N HA 0.074 4.816 4.740 0.002 0.000 0.186 92 N C 0.397 175.984 175.510 0.127 0.000 1.107 92 N CA 0.342 53.439 53.050 0.079 0.000 0.884 92 N CB 0.896 39.413 38.487 0.051 0.000 1.030 92 N HN 0.413 nan 8.380 nan 0.000 0.482 93 K N 1.281 121.798 120.400 0.194 0.000 2.090 93 K HA 0.153 4.474 4.320 0.002 0.000 0.250 93 K C -0.531 176.177 176.600 0.181 0.000 1.004 93 K CA -0.681 55.696 56.287 0.149 0.000 0.919 93 K CB 0.753 33.329 32.500 0.127 0.000 1.045 93 K HN -0.101 nan 8.250 nan 0.000 0.471 94 D N 2.116 122.550 120.400 0.055 0.000 2.571 94 D HA -0.139 4.503 4.640 0.002 0.000 0.231 94 D C 1.197 177.439 176.300 -0.098 0.000 1.133 94 D CA 0.155 54.142 54.000 -0.022 0.000 0.862 94 D CB 0.327 41.028 40.800 -0.165 0.000 1.179 94 D HN 0.625 nan 8.370 nan 0.000 0.474 95 W N 3.811 125.069 121.300 -0.069 0.000 2.374 95 W HA -0.202 4.459 4.660 0.002 0.000 0.288 95 W C 1.150 177.488 176.519 -0.302 0.000 1.218 95 W CA 0.642 57.787 57.345 -0.333 0.000 1.245 95 W CB -0.626 28.652 29.460 -0.302 0.000 1.126 95 W HN 0.380 nan 8.180 nan 0.000 0.545 96 Q N 1.486 120.589 119.800 -1.161 0.000 2.364 96 Q HA -0.143 4.198 4.340 0.002 0.000 0.207 96 Q C 1.456 177.052 176.000 -0.673 0.000 0.970 96 Q CA 1.560 56.685 55.803 -1.131 0.000 0.888 96 Q CB -0.751 27.197 28.738 -1.316 0.000 0.951 96 Q HN 0.511 nan 8.270 nan 0.000 0.469 97 E N -0.010 119.841 120.200 -0.581 0.000 2.015 97 E HA -0.130 4.221 4.350 0.002 0.000 0.191 97 E C 0.710 176.622 176.600 -1.146 0.000 0.991 97 E CA 1.598 57.545 56.400 -0.755 0.000 0.802 97 E CB 0.002 29.444 29.700 -0.431 0.000 0.759 97 E HN 0.546 nan 8.360 nan 0.000 0.447 98 W N -1.851 119.266 121.300 -0.304 0.000 1.952 98 W HA 0.408 5.070 4.660 0.003 0.000 0.236 98 W C 1.765 178.135 176.519 -0.247 0.000 0.880 98 W CA 0.130 57.263 57.345 -0.354 0.000 1.095 98 W CB 0.221 29.428 29.460 -0.422 0.000 0.933 98 W HN 0.023 nan 8.180 nan 0.000 0.553 99 A N 0.811 123.567 122.820 -0.107 0.000 1.898 99 A HA 0.088 4.409 4.320 0.002 0.000 0.216 99 A C 2.082 179.619 177.584 -0.079 0.000 1.181 99 A CA 2.251 54.154 52.037 -0.223 0.000 0.620 99 A CB -0.936 17.544 19.000 -0.867 0.000 0.819 99 A HN 0.126 nan 8.150 nan 0.000 0.442 100 A N -0.119 122.720 122.820 0.030 0.000 1.930 100 A HA -0.112 4.209 4.320 0.002 0.000 0.217 100 A C 2.094 179.739 177.584 0.103 0.000 1.175 100 A CA 1.701 53.803 52.037 0.108 0.000 0.627 100 A CB -0.376 18.791 19.000 0.278 0.000 0.815 100 A HN 0.536 nan 8.150 nan 0.000 0.443 101 K N -0.631 119.826 120.400 0.095 0.000 2.026 101 K HA -0.015 4.306 4.320 0.002 0.000 0.208 101 K C 1.867 178.581 176.600 0.190 0.000 1.048 101 K CA 1.518 57.934 56.287 0.216 0.000 0.929 101 K CB -0.280 32.371 32.500 0.251 0.000 0.713 101 K HN 0.545 nan 8.250 nan 0.000 0.439 102 I N 0.564 121.163 120.570 0.048 0.000 2.500 102 I HA -0.120 4.051 4.170 0.002 0.000 0.252 102 I C 2.077 178.059 176.117 -0.224 0.000 1.142 102 I CA 0.811 61.804 61.300 -0.511 0.000 1.451 102 I CB -0.203 37.576 38.000 -0.369 0.000 1.093 102 I HN 0.218 nan 8.210 nan 0.000 0.430 103 G N 0.343 109.172 108.800 0.048 0.000 2.442 103 G HA2 -0.324 3.637 3.960 0.002 0.000 0.219 103 G HA3 -0.324 3.637 3.960 0.002 0.000 0.219 103 G C 1.651 176.736 174.900 0.308 0.000 1.141 103 G CA 0.994 46.230 45.100 0.227 0.000 0.763 103 G HN 0.548 nan 8.290 nan 0.000 0.554 104 S N -0.644 115.182 115.700 0.210 0.000 2.547 104 S HA -0.076 4.396 4.470 0.002 0.000 0.235 104 S C 1.768 176.553 174.600 0.309 0.000 0.980 104 S CA 0.691 59.039 58.200 0.248 0.000 0.941 104 S CB -0.408 62.930 63.200 0.230 0.000 0.763 104 S HN 0.478 nan 8.310 nan 0.000 0.532 105 W N 1.315 122.606 121.300 -0.015 0.000 2.525 105 W HA 0.359 5.020 4.660 0.002 0.000 0.259 105 W C 0.010 176.248 176.519 -0.468 0.000 1.253 105 W CA -0.927 56.219 57.345 -0.332 0.000 1.262 105 W CB -0.994 28.050 29.460 -0.692 0.000 1.122 105 W HN 0.226 nan 8.180 nan 0.000 0.607 106 F N -0.438 119.739 119.950 0.379 0.000 2.538 106 F HA 0.485 5.013 4.527 0.002 0.000 0.325 106 F C 0.222 176.178 175.800 0.261 0.000 1.066 106 F CA -1.549 56.648 58.000 0.329 0.000 0.946 106 F CB 0.971 40.160 39.000 0.316 0.000 1.199 106 F HN -0.543 nan 8.300 nan 0.000 0.473 107 I N 2.177 123.013 120.570 0.444 0.000 2.378 107 I HA 0.751 4.922 4.170 0.002 0.000 0.291 107 I C -0.389 175.934 176.117 0.343 0.000 0.992 107 I CA -0.506 60.978 61.300 0.306 0.000 1.154 107 I CB 1.327 39.448 38.000 0.202 0.000 1.315 107 I HN 0.714 nan 8.210 nan 0.000 0.448 108 A N 3.774 126.761 122.820 0.280 0.000 2.612 108 A HA 0.655 4.976 4.320 0.002 0.000 0.293 108 A C 0.593 178.292 177.584 0.190 0.000 1.075 108 A CA -0.115 52.081 52.037 0.264 0.000 0.680 108 A CB 0.912 20.089 19.000 0.296 0.000 1.279 108 A HN 0.782 nan 8.150 nan 0.000 0.411 109 G N -0.371 108.524 108.800 0.158 0.000 2.446 109 G HA2 0.173 4.134 3.960 0.002 0.000 0.217 109 G HA3 0.173 4.134 3.960 0.002 0.000 0.217 109 G C 0.357 175.341 174.900 0.140 0.000 1.168 109 G CA 1.461 46.632 45.100 0.119 0.000 0.771 109 G HN 0.778 nan 8.290 nan 0.000 0.551 110 E N -0.973 119.338 120.200 0.184 0.000 2.292 110 E HA 0.595 4.946 4.350 0.002 0.000 0.272 110 E C -1.255 175.561 176.600 0.360 0.000 0.881 110 E CA -0.516 56.050 56.400 0.277 0.000 0.754 110 E CB 2.647 32.583 29.700 0.392 0.000 1.201 110 E HN 0.079 nan 8.360 nan 0.000 0.425 111 I N 2.537 123.269 120.570 0.271 0.000 2.439 111 I HA 0.399 4.570 4.170 0.002 0.000 0.285 111 I C -0.631 175.512 176.117 0.044 0.000 1.021 111 I CA -0.659 60.764 61.300 0.205 0.000 1.091 111 I CB 1.628 39.721 38.000 0.156 0.000 1.242 111 I HN 0.263 nan 8.210 nan 0.000 0.439 112 K N 5.081 125.434 120.400 -0.077 0.000 2.422 112 K HA 0.455 4.776 4.320 0.002 0.000 0.251 112 K C -1.855 174.563 176.600 -0.304 0.000 0.933 112 K CA -0.673 55.360 56.287 -0.423 0.000 0.798 112 K CB 2.574 34.400 32.500 -1.125 0.000 1.238 112 K HN 0.412 nan 8.250 nan 0.000 0.428 113 Y N 3.459 123.431 120.300 -0.547 0.000 2.342 113 Y HA 0.510 5.061 4.550 0.002 0.000 0.334 113 Y C -1.581 173.975 175.900 -0.572 0.000 1.067 113 Y CA -0.760 57.133 58.100 -0.345 0.000 1.128 113 Y CB 0.665 39.005 38.460 -0.200 0.000 1.200 113 Y HN 0.479 nan 8.280 nan 0.000 0.464 114 F N 1.488 121.139 119.950 -0.499 0.000 2.588 114 F HA 0.329 4.857 4.527 0.002 0.000 0.314 114 F C 0.665 176.140 175.800 -0.542 0.000 1.069 114 F CA -0.569 57.170 58.000 -0.434 0.000 0.931 114 F CB 2.095 40.957 39.000 -0.230 0.000 1.260 114 F HN 0.395 nan 8.300 nan 0.000 0.465 115 E N -1.887 118.215 120.200 -0.163 0.000 2.473 115 E HA 0.124 4.475 4.350 0.002 0.000 0.204 115 E C -0.607 175.980 176.600 -0.020 0.000 0.994 115 E CA 0.113 56.433 56.400 -0.134 0.000 0.945 115 E CB 0.223 29.848 29.700 -0.126 0.000 0.990 115 E HN 0.600 nan 8.360 nan 0.000 0.493 116 D N -0.306 120.116 120.400 0.035 0.000 2.308 116 D HA 0.207 4.848 4.640 0.002 0.000 0.242 116 D C 0.735 177.033 176.300 -0.003 0.000 1.059 116 D CA -0.414 53.599 54.000 0.021 0.000 0.830 116 D CB 1.823 42.637 40.800 0.023 0.000 1.161 116 D HN 0.074 nan 8.370 nan 0.000 0.494 117 E N 2.614 122.813 120.200 -0.001 0.000 2.072 117 E HA -0.220 4.131 4.350 0.002 0.000 0.191 117 E C 0.764 177.282 176.600 -0.138 0.000 0.985 117 E CA 1.056 57.450 56.400 -0.009 0.000 0.801 117 E CB 0.215 29.931 29.700 0.027 0.000 0.750 117 E HN 0.627 nan 8.360 nan 0.000 0.452 118 D N 0.345 120.677 120.400 -0.113 0.000 2.117 118 D HA -0.176 4.465 4.640 0.002 0.000 0.197 118 D C 1.483 177.685 176.300 -0.163 0.000 0.987 118 D CA 1.543 55.464 54.000 -0.133 0.000 0.829 118 D CB -0.074 40.679 40.800 -0.079 0.000 0.961 118 D HN 0.159 nan 8.370 nan 0.000 0.460 119 D N -0.389 119.926 120.400 -0.143 0.000 2.117 119 D HA -0.091 4.551 4.640 0.002 0.000 0.197 119 D C 1.968 177.976 176.300 -0.487 0.000 0.987 119 D CA 1.281 55.191 54.000 -0.150 0.000 0.829 119 D CB -0.513 40.300 40.800 0.022 0.000 0.961 119 D HN 0.287 nan 8.370 nan 0.000 0.460 120 A N 0.548 122.869 122.820 -0.832 0.000 1.877 120 A HA -0.129 4.192 4.320 0.002 0.000 0.216 120 A C 2.368 179.633 177.584 -0.531 0.000 1.186 120 A CA 1.009 52.276 52.037 -1.284 0.000 0.620 120 A CB -0.776 17.831 19.000 -0.655 0.000 0.822 120 A HN 0.212 nan 8.150 nan 0.000 0.443 121 L N -0.932 120.031 121.223 -0.435 0.000 2.072 121 L HA -0.153 4.188 4.340 0.002 0.000 0.205 121 L C 2.571 179.253 176.870 -0.313 0.000 1.079 121 L CA 1.480 56.040 54.840 -0.466 0.000 0.752 121 L CB -0.382 41.356 42.059 -0.535 0.000 0.906 121 L HN 0.336 nan 8.230 nan 0.000 0.436 122 K N -0.869 119.405 120.400 -0.210 0.000 2.057 122 K HA -0.254 4.068 4.320 0.002 0.000 0.207 122 K C 1.927 178.504 176.600 -0.038 0.000 1.049 122 K CA 1.916 58.136 56.287 -0.111 0.000 0.931 122 K CB -0.332 32.132 32.500 -0.060 0.000 0.714 122 K HN 0.299 nan 8.250 nan 0.000 0.440 123 W N 1.715 122.896 121.300 -0.198 0.000 2.363 123 W HA -0.117 4.544 4.660 0.002 0.000 0.296 123 W C 1.444 177.909 176.519 -0.089 0.000 1.212 123 W CA 1.076 58.371 57.345 -0.083 0.000 1.260 123 W CB -0.129 29.352 29.460 0.034 0.000 1.131 123 W HN -0.062 nan 8.180 nan 0.000 0.530 124 L N 0.971 122.139 121.223 -0.092 0.000 2.131 124 L HA -0.176 4.166 4.340 0.002 0.000 0.210 124 L C 2.519 179.223 176.870 -0.278 0.000 1.092 124 L CA 1.877 56.562 54.840 -0.258 0.000 0.759 124 L CB -0.678 41.223 42.059 -0.263 0.000 0.903 124 L HN 0.126 nan 8.230 nan 0.000 0.435 125 R N -1.963 118.396 120.500 -0.235 0.000 2.334 125 R HA 0.076 4.417 4.340 0.002 0.000 0.216 125 R C 0.706 176.920 176.300 -0.142 0.000 0.905 125 R CA 0.126 56.124 56.100 -0.170 0.000 1.064 125 R CB -0.784 29.425 30.300 -0.152 0.000 1.046 125 R HN 0.179 nan 8.270 nan 0.000 0.508 126 Y N 0.000 120.193 120.300 -0.179 0.000 2.660 126 Y HA 0.000 4.551 4.550 0.002 0.000 0.201 126 Y CA 0.000 58.011 58.100 -0.149 0.000 1.940 126 Y CB 0.000 38.383 38.460 -0.128 0.000 1.050 126 Y HN 0.000 nan 8.280 nan 0.000 0.758