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 3cmp_1_C DATA FIRST_RESID 4 DATA SEQUENCE TSDLIPAPPL SKVPLQQNFQ DNQFQGKWYV VGLAGNAILR EDKDPQKMYA DATA SEQUENCE TIYELKEDKS YNVTSVLFRK KKcDYWIRTF VPGSQPGEFT LGNIKSYPGL DATA SEQUENCE TSYLVRVVST NYNQHAMVFF KAVSQNREYF KITLYGRTKE LTSELKENFI DATA SEQUENCE RFSKSLGLPE NHIVFPVPID QcID 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 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.716 174.700 0.026 0.000 1.109 4 T CA 0.000 62.121 62.100 0.036 0.000 1.349 4 T CB 0.000 68.906 68.868 0.063 0.000 0.612 5 S N -0.081 115.639 115.700 0.034 0.000 2.640 5 S HA 0.587 5.057 4.470 0.000 0.000 0.262 5 S C -0.114 174.497 174.600 0.019 0.000 1.232 5 S CA -0.337 57.879 58.200 0.027 0.000 0.988 5 S CB -0.279 62.942 63.200 0.035 0.000 1.034 5 S HN 0.585 nan 8.310 nan 0.000 0.569 6 D N 0.422 120.832 120.400 0.015 0.000 2.362 6 D HA 0.504 5.144 4.640 0.000 0.000 0.242 6 D C -0.399 175.907 176.300 0.010 0.000 1.132 6 D CA 0.312 54.315 54.000 0.004 0.000 0.907 6 D CB 0.586 41.388 40.800 0.004 0.000 1.195 6 D HN 0.405 nan 8.370 nan 0.000 0.429 7 L N 1.294 122.511 121.223 -0.009 0.000 2.354 7 L HA 0.455 4.795 4.340 0.000 0.000 0.269 7 L C 0.270 177.137 176.870 -0.005 0.000 1.005 7 L CA -1.086 53.751 54.840 -0.006 0.000 0.819 7 L CB 1.708 43.744 42.059 -0.040 0.000 1.311 7 L HN 0.176 nan 8.230 nan 0.000 0.423 8 I N 3.328 123.892 120.570 -0.010 0.000 2.683 8 I HA 0.054 4.224 4.170 0.000 0.000 0.286 8 I C -1.882 174.296 176.117 0.102 0.000 1.175 8 I CA -1.303 60.005 61.300 0.014 0.000 1.429 8 I CB 0.471 38.451 38.000 -0.035 0.000 1.371 8 I HN 0.285 nan 8.210 nan 0.000 0.569 9 P HA 0.104 nan 4.420 nan 0.000 0.271 9 P C -0.641 176.596 177.300 -0.106 0.000 1.216 9 P CA -0.384 62.705 63.100 -0.019 0.000 0.776 9 P CB 0.596 32.260 31.700 -0.060 0.000 0.881 10 A N 5.544 128.259 122.820 -0.176 0.000 2.540 10 A HA 0.322 4.642 4.320 0.000 0.000 0.239 10 A C -1.711 175.581 177.584 -0.486 0.000 1.061 10 A CA -0.704 51.001 52.037 -0.553 0.000 0.758 10 A CB -1.199 17.666 19.000 -0.225 0.000 0.991 10 A HN 0.446 nan 8.150 nan 0.000 0.502 11 P HA 0.306 nan 4.420 nan 0.000 0.274 11 P C -2.690 174.437 177.300 -0.288 0.000 1.237 11 P CA -1.339 61.521 63.100 -0.400 0.000 0.793 11 P CB -0.178 31.261 31.700 -0.435 0.000 0.977 12 P HA 0.142 nan 4.420 nan 0.000 0.271 12 P C 1.166 178.335 177.300 -0.218 0.000 1.216 12 P CA -0.078 62.915 63.100 -0.178 0.000 0.776 12 P CB 0.801 32.419 31.700 -0.137 0.000 0.881 13 L N 1.796 122.901 121.223 -0.197 0.000 2.265 13 L HA -0.195 4.145 4.340 0.000 0.000 0.215 13 L C 2.526 179.277 176.870 -0.199 0.000 1.117 13 L CA 1.800 56.497 54.840 -0.238 0.000 0.782 13 L CB -0.868 41.090 42.059 -0.168 0.000 0.914 13 L HN 0.476 nan 8.230 nan 0.000 0.441 14 S N -0.200 115.412 115.700 -0.147 0.000 2.419 14 S HA -0.216 4.254 4.470 0.000 0.000 0.235 14 S C 1.756 176.289 174.600 -0.112 0.000 1.019 14 S CA 0.987 59.120 58.200 -0.112 0.000 0.982 14 S CB -0.286 62.861 63.200 -0.089 0.000 0.789 14 S HN 0.456 nan 8.310 nan 0.000 0.490 15 K N 0.713 121.024 120.400 -0.148 0.000 2.444 15 K HA 0.227 4.547 4.320 0.000 0.000 0.193 15 K C -0.597 175.934 176.600 -0.115 0.000 1.024 15 K CA 0.101 56.308 56.287 -0.134 0.000 1.077 15 K CB 0.367 32.760 32.500 -0.178 0.000 0.833 15 K HN 0.250 nan 8.250 nan 0.000 0.517 16 V N 3.636 123.445 119.914 -0.176 0.000 2.304 16 V HA 0.197 4.317 4.120 0.000 0.000 0.278 16 V C -2.361 173.676 176.094 -0.095 0.000 1.018 16 V CA -2.127 60.093 62.300 -0.134 0.000 0.814 16 V CB 0.880 32.347 31.823 -0.593 0.000 1.021 16 V HN 0.015 nan 8.190 nan 0.000 0.440 17 P HA 0.254 nan 4.420 nan 0.000 0.271 17 P C -0.828 176.409 177.300 -0.104 0.000 1.233 17 P CA -0.408 62.651 63.100 -0.069 0.000 0.789 17 P CB 0.722 32.381 31.700 -0.069 0.000 0.951 18 L N 1.509 122.676 121.223 -0.094 0.000 2.325 18 L HA 0.384 4.724 4.340 0.000 0.000 0.281 18 L C -0.373 176.455 176.870 -0.070 0.000 1.004 18 L CA -0.954 53.822 54.840 -0.107 0.000 0.823 18 L CB 1.375 43.368 42.059 -0.111 0.000 1.236 18 L HN 0.182 nan 8.230 nan 0.000 0.415 19 Q N 3.360 123.120 119.800 -0.066 0.000 2.262 19 Q HA 0.030 4.370 4.340 0.000 0.000 0.298 19 Q C -0.542 175.499 176.000 0.069 0.000 1.083 19 Q CA 0.734 56.546 55.803 0.015 0.000 0.962 19 Q CB 0.395 29.173 28.738 0.067 0.000 1.104 19 Q HN 0.691 nan 8.270 nan 0.000 0.376 20 Q N 3.432 123.275 119.800 0.071 0.000 2.293 20 Q HA 0.192 4.532 4.340 0.000 0.000 0.251 20 Q C -0.415 175.659 176.000 0.122 0.000 0.930 20 Q CA -0.263 55.584 55.803 0.074 0.000 0.893 20 Q CB 0.717 29.482 28.738 0.045 0.000 1.215 20 Q HN 0.753 nan 8.270 nan 0.000 0.425 21 N N 1.402 120.170 118.700 0.113 0.000 2.727 21 N HA -0.234 4.506 4.740 0.000 0.000 0.251 21 N C -1.575 174.043 175.510 0.180 0.000 1.040 21 N CA 0.383 53.501 53.050 0.114 0.000 0.712 21 N CB -1.331 37.200 38.487 0.075 0.000 0.912 21 N HN 0.737 nan 8.380 nan 0.000 0.545 22 F N 1.071 121.070 119.950 0.081 0.000 2.578 22 F HA 0.138 4.665 4.527 -0.000 0.000 0.376 22 F C 0.847 176.735 175.800 0.146 0.000 1.085 22 F CA 0.191 58.281 58.000 0.150 0.000 1.260 22 F CB 0.500 39.539 39.000 0.065 0.000 1.095 22 F HN 0.238 nan 8.300 nan 0.000 0.573 23 Q N 5.744 125.168 119.800 -0.627 0.000 2.425 23 Q HA 0.105 4.445 4.340 0.000 0.000 0.254 23 Q C 0.401 175.985 176.000 -0.694 0.000 1.032 23 Q CA -0.657 54.809 55.803 -0.562 0.000 0.798 23 Q CB 1.109 29.494 28.738 -0.588 0.000 1.210 23 Q HN 0.742 nan 8.270 nan 0.000 0.491 24 D N 2.301 122.484 120.400 -0.361 0.000 2.144 24 D HA -0.265 4.375 4.640 0.000 0.000 0.199 24 D C 1.269 177.691 176.300 0.203 0.000 0.984 24 D CA 1.581 55.643 54.000 0.103 0.000 0.834 24 D CB -0.181 40.795 40.800 0.294 0.000 0.955 24 D HN 0.521 nan 8.370 nan 0.000 0.465 25 N N 0.729 119.453 118.700 0.039 0.000 2.166 25 N HA -0.219 4.521 4.740 0.000 0.000 0.186 25 N C 1.516 177.050 175.510 0.040 0.000 1.019 25 N CA 1.150 54.228 53.050 0.045 0.000 0.856 25 N CB -0.493 37.982 38.487 -0.020 0.000 0.993 25 N HN 0.233 nan 8.380 nan 0.000 0.426 26 Q N -0.561 119.200 119.800 -0.065 0.000 2.311 26 Q HA 0.068 4.408 4.340 0.000 0.000 0.203 26 Q C 1.323 177.474 176.000 0.251 0.000 0.954 26 Q CA 0.342 56.098 55.803 -0.079 0.000 0.885 26 Q CB -0.279 28.138 28.738 -0.536 0.000 0.963 26 Q HN 0.463 nan 8.270 nan 0.000 0.471 27 F N 2.160 122.258 119.950 0.247 0.000 2.615 27 F HA -0.010 4.517 4.527 0.000 0.000 0.297 27 F C 1.325 177.322 175.800 0.328 0.000 1.124 27 F CA -0.202 58.066 58.000 0.446 0.000 1.451 27 F CB 0.460 39.736 39.000 0.459 0.000 1.103 27 F HN 0.021 nan 8.300 nan 0.000 0.569 28 Q N 0.619 120.619 119.800 0.333 0.000 2.443 28 Q HA 0.495 4.835 4.340 0.000 0.000 0.232 28 Q C 0.368 176.356 176.000 -0.019 0.000 1.026 28 Q CA 0.203 56.157 55.803 0.252 0.000 0.924 28 Q CB 1.120 30.070 28.738 0.352 0.000 1.256 28 Q HN 0.283 nan 8.270 nan 0.000 0.519 29 G N 0.491 109.268 108.800 -0.039 0.000 2.422 29 G HA2 -0.161 3.799 3.960 0.000 0.000 0.607 29 G HA3 -0.161 3.799 3.960 0.000 0.000 0.607 29 G C -1.519 173.205 174.900 -0.295 0.000 1.270 29 G CA -0.408 44.571 45.100 -0.202 0.000 0.992 29 G HN 0.799 nan 8.290 nan 0.000 0.499 30 K N -0.605 119.557 120.400 -0.396 0.000 2.249 30 K HA 0.533 4.854 4.320 0.000 0.000 0.280 30 K C -1.053 175.154 176.600 -0.655 0.000 1.033 30 K CA -0.552 55.486 56.287 -0.415 0.000 0.946 30 K CB 0.596 32.858 32.500 -0.396 0.000 1.005 30 K HN 0.452 nan 8.250 nan 0.000 0.469 31 W N 3.433 124.481 121.300 -0.421 0.000 2.739 31 W HA 0.296 4.956 4.660 0.000 0.000 0.331 31 W C -1.033 175.287 176.519 -0.332 0.000 1.049 31 W CA -0.705 56.393 57.345 -0.411 0.000 1.234 31 W CB 0.959 29.989 29.460 -0.716 0.000 1.404 31 W HN 0.436 nan 8.180 nan 0.000 0.477 32 Y N 1.668 122.079 120.300 0.185 0.000 2.304 32 Y HA 0.340 4.890 4.550 -0.000 0.000 0.328 32 Y C 0.564 176.551 175.900 0.146 0.000 1.123 32 Y CA -0.772 57.393 58.100 0.108 0.000 1.218 32 Y CB 0.732 39.230 38.460 0.062 0.000 1.207 32 Y HN 0.013 nan 8.280 nan 0.000 0.495 33 V N 5.315 125.289 119.914 0.100 0.000 2.313 33 V HA 0.000 4.120 4.120 0.000 0.000 0.252 33 V C 0.816 176.876 176.094 -0.058 0.000 1.112 33 V CA -0.090 62.155 62.300 -0.091 0.000 0.984 33 V CB -0.219 31.217 31.823 -0.645 0.000 1.157 33 V HN 0.846 nan 8.190 nan 0.000 0.493 34 V N 1.789 121.706 119.914 0.006 0.000 3.506 34 V HA 0.536 4.656 4.120 0.000 0.000 0.263 34 V C 0.839 176.918 176.094 -0.023 0.000 1.203 34 V CA 0.895 63.215 62.300 0.033 0.000 1.133 34 V CB 0.001 31.874 31.823 0.084 0.000 0.802 34 V HN 0.683 nan 8.190 nan 0.000 0.459 35 G N -0.050 108.581 108.800 -0.281 0.000 2.719 35 G HA2 0.665 4.625 3.960 0.000 0.000 0.298 35 G HA3 0.665 4.625 3.960 0.000 0.000 0.298 35 G C -1.920 172.685 174.900 -0.491 0.000 1.411 35 G CA -0.579 44.143 45.100 -0.630 0.000 0.991 35 G HN 0.249 nan 8.290 nan 0.000 0.509 36 L N 1.207 122.307 121.223 -0.205 0.000 2.470 36 L HA 0.800 5.140 4.340 0.000 0.000 0.268 36 L C -0.555 176.404 176.870 0.148 0.000 0.964 36 L CA -0.801 54.062 54.840 0.038 0.000 0.839 36 L CB 1.981 44.053 42.059 0.021 0.000 1.276 36 L HN 0.868 nan 8.230 nan 0.000 0.403 37 A N 2.994 125.936 122.820 0.204 0.000 2.515 37 A HA 0.998 5.318 4.320 0.000 0.000 0.298 37 A C -0.634 176.908 177.584 -0.069 0.000 1.059 37 A CA 0.091 52.148 52.037 0.034 0.000 0.698 37 A CB 2.042 20.981 19.000 -0.102 0.000 1.289 37 A HN 0.942 nan 8.150 nan 0.000 0.404 38 G N 0.397 109.100 108.800 -0.162 0.000 2.338 38 G HA2 0.414 4.374 3.960 0.000 0.000 0.295 38 G HA3 0.414 4.374 3.960 0.000 0.000 0.295 38 G C -0.066 174.640 174.900 -0.324 0.000 1.461 38 G CA 0.080 44.920 45.100 -0.433 0.000 0.817 38 G HN 1.175 nan 8.290 nan 0.000 0.556 39 N N -0.698 117.653 118.700 -0.583 0.000 2.459 39 N HA 0.142 4.882 4.740 0.000 0.000 0.181 39 N C 1.393 176.950 175.510 0.079 0.000 1.046 39 N CA 1.447 54.343 53.050 -0.257 0.000 0.904 39 N CB 0.158 38.547 38.487 -0.163 0.000 0.964 39 N HN 0.948 nan 8.380 nan 0.000 0.444 40 A N 0.098 122.963 122.820 0.076 0.000 2.535 40 A HA 0.381 4.701 4.320 0.000 0.000 0.273 40 A C -0.081 177.506 177.584 0.004 0.000 1.267 40 A CA -0.461 51.635 52.037 0.099 0.000 0.940 40 A CB 0.074 19.103 19.000 0.048 0.000 1.101 40 A HN 0.131 nan 8.150 nan 0.000 0.521 41 I N 0.891 121.478 120.570 0.029 0.000 2.378 41 I HA 0.497 4.667 4.170 0.000 0.000 0.291 41 I C -0.542 175.480 176.117 -0.160 0.000 0.992 41 I CA -0.504 60.769 61.300 -0.045 0.000 1.154 41 I CB 1.120 39.099 38.000 -0.035 0.000 1.315 41 I HN 0.074 nan 8.210 nan 0.000 0.448 42 L N 5.446 126.559 121.223 -0.183 0.000 2.401 42 L HA 0.495 4.835 4.340 0.000 0.000 0.266 42 L C 0.273 177.060 176.870 -0.138 0.000 0.991 42 L CA -0.837 53.844 54.840 -0.265 0.000 0.818 42 L CB 2.601 44.517 42.059 -0.239 0.000 1.321 42 L HN 0.502 nan 8.230 nan 0.000 0.413 43 R N 1.458 121.888 120.500 -0.118 0.000 2.537 43 R HA 0.348 4.688 4.340 0.000 0.000 0.280 43 R C -0.141 176.134 176.300 -0.041 0.000 1.058 43 R CA 0.162 56.234 56.100 -0.046 0.000 1.057 43 R CB 0.664 30.955 30.300 -0.016 0.000 0.973 43 R HN 0.725 nan 8.270 nan 0.000 0.438 44 E N 2.392 122.582 120.200 -0.017 0.000 2.437 44 E HA 0.135 4.485 4.350 0.000 0.000 0.238 44 E C -0.361 176.240 176.600 0.002 0.000 0.969 44 E CA -0.621 55.770 56.400 -0.015 0.000 0.759 44 E CB 0.668 30.356 29.700 -0.020 0.000 1.283 44 E HN 0.651 nan 8.360 nan 0.000 0.416 45 D N 1.245 121.647 120.400 0.004 0.000 2.158 45 D HA -0.120 4.520 4.640 0.000 0.000 0.197 45 D C 2.508 178.814 176.300 0.010 0.000 0.995 45 D CA 2.555 56.562 54.000 0.011 0.000 0.846 45 D CB 0.192 40.997 40.800 0.010 0.000 0.941 45 D HN 0.580 nan 8.370 nan 0.000 0.456 46 K N 0.404 120.806 120.400 0.003 0.000 1.985 46 K HA -0.082 4.238 4.320 0.000 0.000 0.210 46 K C 1.148 177.751 176.600 0.005 0.000 1.047 46 K CA 1.780 58.069 56.287 0.002 0.000 0.932 46 K CB -0.448 32.050 32.500 -0.003 0.000 0.716 46 K HN 0.174 nan 8.250 nan 0.000 0.439 47 D N 0.166 120.568 120.400 0.002 0.000 2.412 47 D HA 0.340 4.980 4.640 0.000 0.000 0.276 47 D C -2.878 173.429 176.300 0.011 0.000 1.196 47 D CA -2.406 51.597 54.000 0.005 0.000 0.905 47 D CB 1.014 41.810 40.800 -0.007 0.000 1.081 47 D HN 0.125 nan 8.370 nan 0.000 0.502 48 P HA 0.074 nan 4.420 nan 0.000 0.267 48 P C -0.430 176.898 177.300 0.047 0.000 1.200 48 P CA -0.222 62.901 63.100 0.039 0.000 0.772 48 P CB 0.494 32.225 31.700 0.051 0.000 0.855 49 Q N 2.437 122.269 119.800 0.053 0.000 2.286 49 Q HA -0.002 4.338 4.340 0.000 0.000 0.290 49 Q C -0.420 175.643 176.000 0.105 0.000 1.049 49 Q CA 0.925 56.770 55.803 0.070 0.000 0.923 49 Q CB 0.183 28.968 28.738 0.078 0.000 1.183 49 Q HN 0.210 nan 8.270 nan 0.000 0.383 50 K N 3.564 124.039 120.400 0.125 0.000 2.118 50 K HA 0.252 4.572 4.320 0.000 0.000 0.267 50 K C -0.103 176.627 176.600 0.217 0.000 0.991 50 K CA -0.616 55.766 56.287 0.159 0.000 0.916 50 K CB 1.026 33.637 32.500 0.185 0.000 1.041 50 K HN 0.696 nan 8.250 nan 0.000 0.455 51 M N 3.776 123.487 119.600 0.184 0.000 2.248 51 M HA 0.051 4.531 4.480 0.000 0.000 0.345 51 M C -1.060 175.412 176.300 0.287 0.000 1.243 51 M CA 0.314 55.725 55.300 0.185 0.000 1.090 51 M CB 0.194 32.860 32.600 0.109 0.000 1.683 51 M HN 0.580 nan 8.290 nan 0.000 0.450 52 Y N 2.793 123.190 120.300 0.161 0.000 2.634 52 Y HA 0.906 5.456 4.550 -0.000 0.000 0.340 52 Y C -1.372 174.645 175.900 0.196 0.000 1.058 52 Y CA -1.382 56.812 58.100 0.156 0.000 1.081 52 Y CB 0.836 39.361 38.460 0.109 0.000 1.295 52 Y HN 0.716 nan 8.280 nan 0.000 0.487 53 A N 0.568 123.516 122.820 0.213 0.000 2.356 53 A HA 0.845 5.165 4.320 0.000 0.000 0.323 53 A C -1.098 176.548 177.584 0.104 0.000 1.119 53 A CA -0.811 51.245 52.037 0.032 0.000 0.790 53 A CB 1.281 20.213 19.000 -0.114 0.000 1.273 53 A HN 0.783 nan 8.150 nan 0.000 0.452 54 T N 1.611 116.183 114.554 0.029 0.000 2.881 54 T HA 0.518 4.868 4.350 0.000 0.000 0.291 54 T C -0.876 173.787 174.700 -0.062 0.000 0.990 54 T CA 0.005 62.108 62.100 0.006 0.000 0.976 54 T CB 0.588 69.518 68.868 0.102 0.000 0.970 54 T HN 0.380 nan 8.240 nan 0.000 0.438 55 I N 3.317 123.801 120.570 -0.143 0.000 2.321 55 I HA 0.354 4.524 4.170 0.000 0.000 0.291 55 I C -0.733 175.266 176.117 -0.196 0.000 0.998 55 I CA -0.587 60.646 61.300 -0.112 0.000 1.227 55 I CB 0.641 38.581 38.000 -0.100 0.000 1.368 55 I HN 0.594 nan 8.210 nan 0.000 0.466 56 Y N 4.785 124.999 120.300 -0.143 0.000 2.353 56 Y HA 0.457 5.007 4.550 0.000 0.000 0.340 56 Y C 0.171 176.104 175.900 0.054 0.000 0.972 56 Y CA -0.513 57.499 58.100 -0.146 0.000 1.157 56 Y CB 1.007 39.272 38.460 -0.326 0.000 1.157 56 Y HN 0.481 nan 8.280 nan 0.000 0.495 57 E N 3.886 124.239 120.200 0.255 0.000 2.155 57 E HA 0.237 4.587 4.350 0.000 0.000 0.264 57 E C -1.363 175.422 176.600 0.309 0.000 0.886 57 E CA -1.055 55.483 56.400 0.230 0.000 0.752 57 E CB 2.049 31.796 29.700 0.078 0.000 1.133 57 E HN 0.391 nan 8.360 nan 0.000 0.414 58 L N 3.875 125.254 121.223 0.261 0.000 2.360 58 L HA 0.183 4.523 4.340 0.000 0.000 0.276 58 L C -0.310 176.566 176.870 0.009 0.000 1.121 58 L CA 0.358 55.218 54.840 0.034 0.000 0.845 58 L CB 0.175 42.246 42.059 0.020 0.000 1.143 58 L HN 0.359 nan 8.230 nan 0.000 0.452 59 K N 3.074 123.457 120.400 -0.029 0.000 2.106 59 K HA 0.472 4.792 4.320 0.000 0.000 0.246 59 K C 1.114 177.707 176.600 -0.012 0.000 0.987 59 K CA 0.122 56.405 56.287 -0.007 0.000 0.904 59 K CB 0.828 33.330 32.500 0.003 0.000 1.071 59 K HN 0.597 nan 8.250 nan 0.000 0.453 60 E N 0.933 121.132 120.200 -0.001 0.000 2.160 60 E HA -0.246 4.104 4.350 0.000 0.000 0.195 60 E C 1.481 178.084 176.600 0.005 0.000 0.991 60 E CA 2.044 58.445 56.400 0.001 0.000 0.810 60 E CB -0.697 29.006 29.700 0.004 0.000 0.742 60 E HN 0.706 nan 8.360 nan 0.000 0.466 61 D N -0.156 120.250 120.400 0.009 0.000 2.203 61 D HA -0.204 4.436 4.640 0.000 0.000 0.199 61 D C 0.585 176.897 176.300 0.020 0.000 0.997 61 D CA 1.527 55.539 54.000 0.019 0.000 0.863 61 D CB 0.077 40.894 40.800 0.027 0.000 0.928 61 D HN 0.272 nan 8.370 nan 0.000 0.458 62 K N -1.280 119.119 120.400 -0.002 0.000 3.467 62 K HA -0.128 4.192 4.320 0.000 0.000 0.309 62 K C 0.068 176.660 176.600 -0.014 0.000 1.350 62 K CA 0.884 57.161 56.287 -0.016 0.000 0.934 62 K CB -2.630 29.882 32.500 0.020 0.000 1.312 62 K HN 0.406 nan 8.250 nan 0.000 0.461 63 S N -0.592 115.113 115.700 0.008 0.000 2.687 63 S HA 0.679 5.149 4.470 0.000 0.000 0.283 63 S C 0.078 174.654 174.600 -0.040 0.000 1.170 63 S CA -0.810 57.428 58.200 0.064 0.000 1.008 63 S CB 1.193 64.475 63.200 0.137 0.000 1.026 63 S HN 0.153 nan 8.310 nan 0.000 0.541 64 Y N 0.514 120.896 120.300 0.138 0.000 2.334 64 Y HA 0.388 4.938 4.550 -0.000 0.000 0.328 64 Y C 0.531 176.384 175.900 -0.078 0.000 1.130 64 Y CA -0.813 57.311 58.100 0.039 0.000 1.163 64 Y CB 1.054 39.525 38.460 0.018 0.000 1.207 64 Y HN 0.583 nan 8.280 nan 0.000 0.471 65 N N 2.257 120.998 118.700 0.069 0.000 2.437 65 N HA 0.214 4.954 4.740 0.000 0.000 0.243 65 N C -1.305 174.056 175.510 -0.248 0.000 1.041 65 N CA -0.140 52.857 53.050 -0.089 0.000 0.940 65 N CB 1.147 39.599 38.487 -0.058 0.000 1.133 65 N HN 0.275 nan 8.380 nan 0.000 0.506 66 V N 2.592 122.200 119.914 -0.510 0.000 2.333 66 V HA 0.312 4.432 4.120 0.000 0.000 0.274 66 V C 0.353 176.063 176.094 -0.639 0.000 1.028 66 V CA -0.445 61.356 62.300 -0.831 0.000 0.851 66 V CB 1.009 31.938 31.823 -1.489 0.000 1.000 66 V HN 0.456 nan 8.190 nan 0.000 0.456 67 T N 3.715 117.998 114.554 -0.451 0.000 2.772 67 T HA 0.363 4.713 4.350 0.000 0.000 0.288 67 T C 0.108 174.705 174.700 -0.170 0.000 0.994 67 T CA -0.266 61.675 62.100 -0.266 0.000 0.951 67 T CB 1.218 70.017 68.868 -0.114 0.000 0.933 67 T HN 0.574 nan 8.240 nan 0.000 0.447 68 S N 2.352 117.988 115.700 -0.106 0.000 2.480 68 S HA 0.574 5.044 4.470 0.000 0.000 0.286 68 S C -0.172 174.513 174.600 0.143 0.000 1.180 68 S CA -0.683 57.571 58.200 0.091 0.000 1.075 68 S CB 0.986 64.314 63.200 0.214 0.000 0.996 68 S HN 0.502 nan 8.310 nan 0.000 0.487 69 V N 5.287 125.285 119.914 0.140 0.000 2.376 69 V HA 0.501 4.621 4.120 0.000 0.000 0.287 69 V C -1.013 175.119 176.094 0.064 0.000 1.015 69 V CA -0.657 61.641 62.300 -0.004 0.000 0.834 69 V CB 0.758 32.594 31.823 0.022 0.000 1.001 69 V HN 0.646 nan 8.190 nan 0.000 0.428 70 L N 4.071 125.275 121.223 -0.032 0.000 2.354 70 L HA 0.607 4.947 4.340 0.000 0.000 0.264 70 L C -0.638 176.269 176.870 0.061 0.000 1.008 70 L CA -0.483 54.387 54.840 0.051 0.000 0.819 70 L CB 1.698 43.713 42.059 -0.072 0.000 1.339 70 L HN 0.522 nan 8.230 nan 0.000 0.420 71 F N 2.442 122.373 119.950 -0.031 0.000 2.375 71 F HA 0.569 5.096 4.527 -0.000 0.000 0.362 71 F C 0.129 175.904 175.800 -0.041 0.000 1.129 71 F CA -0.125 57.853 58.000 -0.036 0.000 1.154 71 F CB 0.171 39.171 39.000 0.001 0.000 1.205 71 F HN 0.423 nan 8.300 nan 0.000 0.513 72 R N 4.040 124.306 120.500 -0.391 0.000 2.514 72 R HA 0.219 4.559 4.340 0.000 0.000 0.296 72 R C -0.703 175.362 176.300 -0.392 0.000 1.012 72 R CA -0.660 55.225 56.100 -0.358 0.000 0.897 72 R CB 1.759 31.935 30.300 -0.207 0.000 1.184 72 R HN 0.504 nan 8.270 nan 0.000 0.440 73 K N 2.893 123.057 120.400 -0.393 0.000 3.244 73 K HA -0.208 4.112 4.320 0.000 0.000 0.270 73 K C -0.055 176.369 176.600 -0.294 0.000 1.016 73 K CA 1.296 57.415 56.287 -0.281 0.000 0.754 73 K CB -1.701 30.697 32.500 -0.170 0.000 1.326 73 K HN 1.056 nan 8.250 nan 0.000 0.465 74 K N -2.711 117.388 120.400 -0.501 0.000 3.349 74 K HA -0.277 4.043 4.320 0.000 0.000 0.310 74 K C 0.083 176.673 176.600 -0.017 0.000 1.267 74 K CA 2.021 58.156 56.287 -0.254 0.000 0.920 74 K CB -0.795 31.681 32.500 -0.041 0.000 1.240 74 K HN 0.676 nan 8.250 nan 0.000 0.453 75 K N -0.202 120.122 120.400 -0.127 0.000 2.400 75 K HA 0.446 4.766 4.320 0.000 0.000 0.246 75 K C -0.615 176.041 176.600 0.094 0.000 0.995 75 K CA -0.884 55.434 56.287 0.053 0.000 0.840 75 K CB 2.151 34.654 32.500 0.005 0.000 1.293 75 K HN 0.008 nan 8.250 nan 0.000 0.445 76 c N 1.942 120.610 118.600 0.113 0.000 2.303 76 c HA 0.284 4.854 4.570 0.000 0.000 0.341 76 c C -0.384 173.572 174.090 -0.223 0.000 1.244 76 c CA -0.792 55.512 56.329 -0.042 0.000 1.765 76 c CB -0.732 41.748 42.510 -0.049 0.000 2.379 76 c HN 0.607 nan 8.230 nan 0.000 0.530 77 D N 1.615 121.852 120.400 -0.271 0.000 2.210 77 D HA 0.432 5.072 4.640 0.000 0.000 0.249 77 D C -0.780 175.300 176.300 -0.366 0.000 1.078 77 D CA 0.208 54.087 54.000 -0.202 0.000 0.875 77 D CB 0.589 41.320 40.800 -0.115 0.000 1.175 77 D HN 0.491 nan 8.370 nan 0.000 0.440 78 Y N 1.420 121.780 120.300 0.100 0.000 2.341 78 Y HA 0.338 4.888 4.550 -0.000 0.000 0.338 78 Y C -0.477 175.548 175.900 0.208 0.000 0.965 78 Y CA -1.049 57.123 58.100 0.119 0.000 1.108 78 Y CB 1.541 40.043 38.460 0.071 0.000 1.180 78 Y HN 0.427 nan 8.280 nan 0.000 0.458 79 W N 7.658 129.012 121.300 0.090 0.000 2.453 79 W HA 0.676 5.336 4.660 -0.000 0.000 0.310 79 W C -2.199 174.328 176.519 0.014 0.000 1.000 79 W CA -0.966 56.398 57.345 0.031 0.000 1.367 79 W CB 0.586 30.031 29.460 -0.025 0.000 1.269 79 W HN 0.460 nan 8.180 nan 0.000 0.418 80 I N 8.216 128.708 120.570 -0.130 0.000 2.377 80 I HA 0.474 4.644 4.170 0.000 0.000 0.293 80 I C 0.285 176.070 176.117 -0.552 0.000 0.987 80 I CA -0.681 60.402 61.300 -0.362 0.000 1.185 80 I CB 1.465 39.391 38.000 -0.122 0.000 1.341 80 I HN 0.407 nan 8.210 nan 0.000 0.455 81 R N 2.996 123.105 120.500 -0.651 0.000 2.831 81 R HA 0.657 4.997 4.340 0.000 0.000 0.266 81 R C -1.417 174.716 176.300 -0.279 0.000 1.051 81 R CA -0.728 55.117 56.100 -0.425 0.000 0.943 81 R CB 1.312 31.271 30.300 -0.568 0.000 1.228 81 R HN 0.366 nan 8.270 nan 0.000 0.467 82 T N 1.374 115.897 114.554 -0.051 0.000 2.779 82 T HA 0.483 4.833 4.350 0.000 0.000 0.280 82 T C -0.630 174.269 174.700 0.332 0.000 0.987 82 T CA -0.341 61.796 62.100 0.063 0.000 0.966 82 T CB 0.516 69.442 68.868 0.097 0.000 0.933 82 T HN 0.313 nan 8.240 nan 0.000 0.442 83 F N 2.643 122.639 119.950 0.076 0.000 2.334 83 F HA 0.402 4.929 4.527 0.000 0.000 0.367 83 F C 0.269 176.236 175.800 0.278 0.000 1.115 83 F CA -1.107 56.990 58.000 0.163 0.000 1.116 83 F CB 1.100 40.123 39.000 0.039 0.000 1.230 83 F HN 0.173 nan 8.300 nan 0.000 0.484 84 V N 5.337 125.521 119.914 0.450 0.000 2.509 84 V HA 0.198 4.318 4.120 0.000 0.000 0.284 84 V C -2.080 174.276 176.094 0.437 0.000 1.047 84 V CA -2.167 60.349 62.300 0.361 0.000 0.952 84 V CB 1.178 33.135 31.823 0.223 0.000 0.988 84 V HN 0.490 nan 8.190 nan 0.000 0.469 85 P HA 0.131 nan 4.420 nan 0.000 0.264 85 P C 0.369 177.665 177.300 -0.006 0.000 1.193 85 P CA 0.568 63.743 63.100 0.125 0.000 0.763 85 P CB 0.505 32.261 31.700 0.093 0.000 0.810 86 G N 1.323 110.020 108.800 -0.172 0.000 2.574 86 G HA2 0.148 4.108 3.960 0.000 0.000 0.248 86 G HA3 0.148 4.108 3.960 0.000 0.000 0.248 86 G C 1.069 175.903 174.900 -0.110 0.000 1.422 86 G CA -0.331 44.702 45.100 -0.112 0.000 1.051 86 G HN 0.349 nan 8.290 nan 0.000 0.560 87 S N -0.205 115.441 115.700 -0.091 0.000 2.399 87 S HA 0.006 4.476 4.470 0.000 0.000 0.231 87 S C 0.814 175.362 174.600 -0.085 0.000 1.022 87 S CA 1.004 59.162 58.200 -0.069 0.000 0.983 87 S CB -0.082 63.085 63.200 -0.055 0.000 0.803 87 S HN 0.424 nan 8.310 nan 0.000 0.480 88 Q N 0.418 120.139 119.800 -0.130 0.000 2.377 88 Q HA 0.443 4.783 4.340 0.000 0.000 0.271 88 Q C -3.003 172.882 176.000 -0.192 0.000 1.077 88 Q CA -2.802 52.923 55.803 -0.129 0.000 0.820 88 Q CB 0.801 29.464 28.738 -0.125 0.000 1.347 88 Q HN 0.010 nan 8.270 nan 0.000 0.444 89 P HA 0.108 nan 4.420 nan 0.000 0.263 89 P C 0.648 177.813 177.300 -0.225 0.000 1.195 89 P CA 0.994 64.043 63.100 -0.084 0.000 0.762 89 P CB 0.391 32.141 31.700 0.084 0.000 0.799 90 G N 2.364 110.789 108.800 -0.626 0.000 2.284 90 G HA2 -0.186 3.774 3.960 0.000 0.000 0.216 90 G HA3 -0.186 3.774 3.960 0.000 0.000 0.216 90 G C 0.002 174.335 174.900 -0.945 0.000 1.009 90 G CA -0.416 44.005 45.100 -1.132 0.000 0.625 90 G HN 0.533 nan 8.290 nan 0.000 0.501 91 E N -0.191 119.542 120.200 -0.778 0.000 2.313 91 E HA 0.646 4.996 4.350 0.000 0.000 0.272 91 E C -0.835 175.223 176.600 -0.903 0.000 1.038 91 E CA -0.265 55.782 56.400 -0.587 0.000 0.863 91 E CB 0.789 30.296 29.700 -0.321 0.000 1.060 91 E HN 0.247 nan 8.360 nan 0.000 0.402 92 F N -0.161 119.716 119.950 -0.122 0.000 2.613 92 F HA 0.306 4.833 4.527 0.000 0.000 0.310 92 F C 0.266 176.030 175.800 -0.061 0.000 1.085 92 F CA -0.908 57.058 58.000 -0.057 0.000 0.945 92 F CB 2.015 40.992 39.000 -0.039 0.000 1.298 92 F HN 0.295 nan 8.300 nan 0.000 0.455 93 T N -0.381 114.297 114.554 0.207 0.000 2.950 93 T HA 0.691 5.041 4.350 0.000 0.000 0.288 93 T C -1.060 173.759 174.700 0.199 0.000 1.035 93 T CA -0.833 61.375 62.100 0.180 0.000 1.028 93 T CB 1.806 70.760 68.868 0.143 0.000 1.109 93 T HN 0.507 nan 8.240 nan 0.000 0.514 94 L N 2.190 123.519 121.223 0.178 0.000 2.319 94 L HA 0.597 4.937 4.340 0.000 0.000 0.280 94 L C 0.782 177.737 176.870 0.141 0.000 1.099 94 L CA 0.208 55.095 54.840 0.079 0.000 0.828 94 L CB 0.211 42.126 42.059 -0.239 0.000 1.150 94 L HN 1.013 nan 8.230 nan 0.000 0.442 95 G N 3.100 112.008 108.800 0.181 0.000 2.406 95 G HA2 0.176 4.136 3.960 0.000 0.000 0.251 95 G HA3 0.176 4.136 3.960 0.000 0.000 0.251 95 G C 0.188 175.209 174.900 0.202 0.000 1.271 95 G CA -0.201 45.003 45.100 0.174 0.000 0.859 95 G HN 0.966 nan 8.290 nan 0.000 0.540 96 N N 0.455 119.255 118.700 0.166 0.000 2.671 96 N HA -0.202 4.538 4.740 0.000 0.000 0.261 96 N C 0.961 176.626 175.510 0.258 0.000 1.053 96 N CA 0.700 53.845 53.050 0.159 0.000 0.732 96 N CB -1.001 37.549 38.487 0.105 0.000 0.887 96 N HN 0.569 nan 8.380 nan 0.000 0.546 97 I N -0.087 120.632 120.570 0.248 0.000 2.493 97 I HA -0.218 3.952 4.170 0.000 0.000 0.254 97 I C 1.721 178.015 176.117 0.295 0.000 1.160 97 I CA 0.899 62.392 61.300 0.322 0.000 1.445 97 I CB -0.004 38.114 38.000 0.197 0.000 1.086 97 I HN 0.238 nan 8.210 nan 0.000 0.433 98 K N 0.330 120.829 120.400 0.166 0.000 2.362 98 K HA -0.043 4.277 4.320 0.000 0.000 0.200 98 K C 1.808 178.440 176.600 0.053 0.000 1.046 98 K CA 1.075 57.425 56.287 0.104 0.000 0.952 98 K CB -0.816 31.725 32.500 0.068 0.000 0.753 98 K HN 0.758 nan 8.250 nan 0.000 0.466 99 S N -0.623 115.068 115.700 -0.015 0.000 2.671 99 S HA 0.105 4.575 4.470 0.000 0.000 0.220 99 S C -0.034 174.330 174.600 -0.394 0.000 0.951 99 S CA -0.348 57.732 58.200 -0.201 0.000 0.932 99 S CB -0.431 62.597 63.200 -0.287 0.000 0.777 99 S HN 0.454 nan 8.310 nan 0.000 0.508 100 Y N 1.797 122.133 120.300 0.060 0.000 2.447 100 Y HA 0.470 5.020 4.550 0.000 0.000 0.325 100 Y C -2.713 173.218 175.900 0.052 0.000 0.976 100 Y CA -2.704 55.433 58.100 0.061 0.000 1.280 100 Y CB 0.911 39.419 38.460 0.079 0.000 1.104 100 Y HN 0.107 nan 8.280 nan 0.000 0.486 101 P HA 0.038 nan 4.420 nan 0.000 0.261 101 P C 0.993 178.361 177.300 0.113 0.000 1.183 101 P CA 1.628 64.785 63.100 0.095 0.000 0.761 101 P CB 0.626 32.360 31.700 0.056 0.000 0.785 102 G N 2.385 111.246 108.800 0.102 0.000 2.284 102 G HA2 -0.288 3.672 3.960 0.000 0.000 0.247 102 G HA3 -0.288 3.672 3.960 0.000 0.000 0.247 102 G C -0.039 174.935 174.900 0.123 0.000 1.012 102 G CA -0.122 45.038 45.100 0.101 0.000 0.618 102 G HN 0.589 nan 8.290 nan 0.000 0.521 103 L N 3.122 124.438 121.223 0.156 0.000 2.407 103 L HA 0.592 4.932 4.340 0.000 0.000 0.282 103 L C 1.819 178.781 176.870 0.154 0.000 1.110 103 L CA 1.424 56.366 54.840 0.171 0.000 0.863 103 L CB 0.864 43.039 42.059 0.193 0.000 1.207 103 L HN 0.393 nan 8.230 nan 0.000 0.454 104 T N -0.481 114.152 114.554 0.133 0.000 3.014 104 T HA 0.239 4.589 4.350 0.000 0.000 0.250 104 T C 0.693 175.464 174.700 0.118 0.000 1.060 104 T CA 0.375 62.542 62.100 0.112 0.000 1.040 104 T CB 0.048 68.966 68.868 0.084 0.000 0.971 104 T HN 0.490 nan 8.240 nan 0.000 0.497 105 S N -0.395 115.392 115.700 0.144 0.000 2.537 105 S HA 0.641 5.111 4.470 0.000 0.000 0.270 105 S C -2.413 172.321 174.600 0.224 0.000 1.142 105 S CA -0.784 57.505 58.200 0.148 0.000 0.870 105 S CB 1.811 65.070 63.200 0.097 0.000 1.112 105 S HN 0.396 nan 8.310 nan 0.000 0.466 106 Y N 3.003 123.337 120.300 0.057 0.000 2.390 106 Y HA 0.654 5.204 4.550 0.000 0.000 0.324 106 Y C -1.966 173.953 175.900 0.031 0.000 1.151 106 Y CA -0.714 57.415 58.100 0.049 0.000 1.053 106 Y CB 1.335 39.813 38.460 0.029 0.000 1.277 106 Y HN 0.759 nan 8.280 nan 0.000 0.432 107 L N 6.422 127.503 121.223 -0.237 0.000 2.431 107 L HA 0.897 5.237 4.340 0.000 0.000 0.266 107 L C -1.843 174.888 176.870 -0.233 0.000 0.978 107 L CA -0.808 53.964 54.840 -0.114 0.000 0.822 107 L CB 2.176 44.219 42.059 -0.027 0.000 1.310 107 L HN 0.378 nan 8.230 nan 0.000 0.409 108 V N 4.522 124.343 119.914 -0.154 0.000 2.604 108 V HA 0.692 4.812 4.120 0.000 0.000 0.305 108 V C -0.537 175.466 176.094 -0.151 0.000 1.043 108 V CA -0.706 61.432 62.300 -0.270 0.000 0.888 108 V CB 1.866 33.501 31.823 -0.313 0.000 0.995 108 V HN 0.790 nan 8.190 nan 0.000 0.429 109 R N 2.739 123.129 120.500 -0.183 0.000 2.510 109 R HA 0.584 4.924 4.340 0.000 0.000 0.294 109 R C -1.701 174.478 176.300 -0.201 0.000 1.056 109 R CA -0.482 55.526 56.100 -0.153 0.000 0.918 109 R CB 2.057 32.325 30.300 -0.054 0.000 1.187 109 R HN 0.571 nan 8.270 nan 0.000 0.437 110 V N 5.922 125.648 119.914 -0.315 0.000 2.421 110 V HA 0.008 4.128 4.120 0.000 0.000 0.271 110 V C 1.392 177.354 176.094 -0.220 0.000 1.031 110 V CA 0.026 62.127 62.300 -0.332 0.000 1.032 110 V CB 1.086 32.545 31.823 -0.607 0.000 1.009 110 V HN 0.695 nan 8.190 nan 0.000 0.477 111 V N 3.891 123.713 119.914 -0.154 0.000 2.302 111 V HA 0.000 4.120 4.120 0.000 0.000 0.243 111 V C 0.944 176.942 176.094 -0.159 0.000 1.036 111 V CA 1.696 63.893 62.300 -0.171 0.000 1.020 111 V CB 0.006 31.669 31.823 -0.266 0.000 0.657 111 V HN 0.992 nan 8.190 nan 0.000 0.453 112 S N -2.017 113.606 115.700 -0.128 0.000 2.547 112 S HA 0.628 5.098 4.470 0.000 0.000 0.270 112 S C -0.777 173.797 174.600 -0.043 0.000 1.150 112 S CA -0.239 57.918 58.200 -0.072 0.000 0.850 112 S CB 2.451 65.612 63.200 -0.064 0.000 1.118 112 S HN 0.275 nan 8.310 nan 0.000 0.461 113 T N 0.563 115.064 114.554 -0.089 0.000 2.886 113 T HA 0.502 4.852 4.350 0.000 0.000 0.330 113 T C -0.897 173.598 174.700 -0.342 0.000 1.488 113 T CA -0.323 61.653 62.100 -0.207 0.000 1.054 113 T CB 1.257 69.985 68.868 -0.233 0.000 1.348 113 T HN 0.896 nan 8.240 nan 0.000 0.489 114 N N 1.738 120.210 118.700 -0.380 0.000 2.205 114 N HA 0.130 4.870 4.740 0.000 0.000 0.201 114 N C 0.585 176.134 175.510 0.065 0.000 1.128 114 N CA 0.106 53.053 53.050 -0.172 0.000 0.867 114 N CB -0.543 37.820 38.487 -0.207 0.000 0.996 114 N HN 0.793 nan 8.380 nan 0.000 0.503 115 Y N -0.756 119.637 120.300 0.154 0.000 3.694 115 Y HA -0.372 4.178 4.550 -0.000 0.000 0.400 115 Y C 1.104 177.024 175.900 0.033 0.000 1.200 115 Y CA 1.582 59.806 58.100 0.207 0.000 2.245 115 Y CB -2.063 36.468 38.460 0.119 0.000 0.883 115 Y HN 0.309 nan 8.280 nan 0.000 0.478 116 N N -0.789 117.976 118.700 0.109 0.000 2.414 116 N HA 0.051 4.791 4.740 0.000 0.000 0.177 116 N C 1.382 176.872 175.510 -0.032 0.000 1.062 116 N CA 0.866 53.911 53.050 -0.007 0.000 0.890 116 N CB 0.099 38.596 38.487 0.017 0.000 1.070 116 N HN 0.523 nan 8.380 nan 0.000 0.454 117 Q N -0.711 119.103 119.800 0.024 0.000 2.644 117 Q HA 0.126 4.466 4.340 0.000 0.000 0.220 117 Q C -0.322 175.867 176.000 0.314 0.000 0.866 117 Q CA 0.385 56.260 55.803 0.120 0.000 0.915 117 Q CB 0.658 29.505 28.738 0.182 0.000 1.191 117 Q HN 0.443 nan 8.270 nan 0.000 0.641 118 H N -1.739 117.543 119.070 0.352 0.000 2.985 118 H HA 0.856 5.412 4.556 -0.000 0.000 0.360 118 H C -1.552 173.867 175.328 0.151 0.000 1.221 118 H CA -1.114 55.127 56.048 0.323 0.000 1.121 118 H CB 1.831 31.688 29.762 0.158 0.000 1.854 118 H HN 0.140 nan 8.280 nan 0.000 0.551 119 A N 1.574 124.451 122.820 0.094 0.000 2.589 119 A HA 0.572 4.892 4.320 0.000 0.000 0.296 119 A C -1.403 176.170 177.584 -0.020 0.000 1.062 119 A CA -0.884 51.101 52.037 -0.087 0.000 0.686 119 A CB 1.541 20.228 19.000 -0.523 0.000 1.282 119 A HN 0.650 nan 8.150 nan 0.000 0.404 120 M N 2.187 121.780 119.600 -0.012 0.000 2.243 120 M HA 0.516 4.996 4.480 0.000 0.000 0.324 120 M C -1.323 174.953 176.300 -0.040 0.000 1.031 120 M CA -0.662 54.623 55.300 -0.025 0.000 0.949 120 M CB 1.881 34.470 32.600 -0.019 0.000 1.615 120 M HN 0.448 nan 8.290 nan 0.000 0.430 121 V N 3.894 123.784 119.914 -0.039 0.000 2.588 121 V HA 0.459 4.579 4.120 0.000 0.000 0.304 121 V C -1.079 174.984 176.094 -0.051 0.000 1.042 121 V CA -0.760 61.477 62.300 -0.104 0.000 0.877 121 V CB 2.077 33.827 31.823 -0.122 0.000 0.996 121 V HN 0.703 nan 8.190 nan 0.000 0.425 122 F N 5.346 125.138 119.950 -0.262 0.000 2.408 122 F HA 0.778 5.305 4.527 0.000 0.000 0.344 122 F C -0.958 174.617 175.800 -0.375 0.000 1.112 122 F CA -0.541 57.402 58.000 -0.094 0.000 1.096 122 F CB 0.837 39.851 39.000 0.023 0.000 1.129 122 F HN 0.364 nan 8.300 nan 0.000 0.486 123 F N 4.855 124.426 119.950 -0.630 0.000 2.532 123 F HA 0.525 5.052 4.527 0.000 0.000 0.321 123 F C -0.490 174.840 175.800 -0.784 0.000 1.089 123 F CA -0.979 56.690 58.000 -0.552 0.000 0.926 123 F CB 2.090 40.908 39.000 -0.303 0.000 1.168 123 F HN 0.311 nan 8.300 nan 0.000 0.459 124 K N 1.985 122.145 120.400 -0.400 0.000 2.535 124 K HA 0.860 5.180 4.320 0.000 0.000 0.250 124 K C -1.837 174.625 176.600 -0.231 0.000 0.948 124 K CA -0.582 55.573 56.287 -0.219 0.000 0.796 124 K CB 1.924 34.409 32.500 -0.025 0.000 1.216 124 K HN 0.806 nan 8.250 nan 0.000 0.432 125 A N 2.844 125.632 122.820 -0.054 0.000 2.449 125 A HA 0.631 4.951 4.320 0.000 0.000 0.302 125 A C -1.457 176.224 177.584 0.162 0.000 1.048 125 A CA -0.671 51.399 52.037 0.056 0.000 0.708 125 A CB 1.825 20.922 19.000 0.161 0.000 1.274 125 A HN 0.356 nan 8.150 nan 0.000 0.410 126 V N 1.653 121.659 119.914 0.153 0.000 2.350 126 V HA 0.654 4.774 4.120 0.000 0.000 0.285 126 V C 0.122 176.309 176.094 0.155 0.000 1.014 126 V CA -0.276 62.094 62.300 0.116 0.000 0.831 126 V CB 1.242 33.107 31.823 0.069 0.000 1.000 126 V HN 0.862 nan 8.190 nan 0.000 0.433 127 S N 4.597 120.406 115.700 0.182 0.000 2.774 127 S HA 0.381 4.851 4.470 0.000 0.000 0.297 127 S C -0.032 174.661 174.600 0.156 0.000 1.143 127 S CA -0.508 57.811 58.200 0.198 0.000 1.090 127 S CB 0.560 63.924 63.200 0.273 0.000 1.019 127 S HN 0.833 nan 8.310 nan 0.000 0.482 128 Q N 3.253 123.115 119.800 0.105 0.000 2.452 128 Q HA -0.257 4.083 4.340 0.000 0.000 0.318 128 Q C 0.091 176.111 176.000 0.033 0.000 1.386 128 Q CA 0.838 56.681 55.803 0.066 0.000 0.872 128 Q CB -2.274 26.508 28.738 0.073 0.000 1.151 128 Q HN 1.015 nan 8.270 nan 0.000 0.417 129 N N -1.330 117.387 118.700 0.028 0.000 2.732 129 N HA -0.231 4.509 4.740 0.000 0.000 0.250 129 N C -0.465 175.018 175.510 -0.044 0.000 1.097 129 N CA 1.471 54.521 53.050 -0.000 0.000 0.812 129 N CB -0.425 38.064 38.487 0.002 0.000 1.148 129 N HN 0.427 nan 8.380 nan 0.000 0.572 130 R N 1.182 121.632 120.500 -0.083 0.000 2.255 130 R HA 0.260 4.600 4.340 0.000 0.000 0.326 130 R C -0.417 175.693 176.300 -0.317 0.000 0.986 130 R CA -0.395 55.561 56.100 -0.239 0.000 0.847 130 R CB 1.054 31.134 30.300 -0.367 0.000 1.111 130 R HN 0.184 nan 8.270 nan 0.000 0.452 131 E N 3.677 123.722 120.200 -0.258 0.000 2.001 131 E HA 0.090 4.440 4.350 0.000 0.000 0.279 131 E C -1.014 175.498 176.600 -0.146 0.000 1.045 131 E CA -0.269 56.050 56.400 -0.137 0.000 0.833 131 E CB 0.459 30.131 29.700 -0.047 0.000 1.077 131 E HN 0.418 nan 8.360 nan 0.000 0.397 132 Y N 3.617 123.967 120.300 0.085 0.000 2.335 132 Y HA 0.384 4.934 4.550 0.000 0.000 0.323 132 Y C 0.016 175.996 175.900 0.133 0.000 1.224 132 Y CA -0.749 57.398 58.100 0.078 0.000 1.241 132 Y CB 0.869 39.334 38.460 0.009 0.000 1.235 132 Y HN 0.392 nan 8.280 nan 0.000 0.492 133 F N 0.450 120.441 119.950 0.068 0.000 2.641 133 F HA 0.755 5.282 4.527 0.000 0.000 0.308 133 F C -1.649 174.096 175.800 -0.093 0.000 1.105 133 F CA -1.488 56.440 58.000 -0.120 0.000 0.964 133 F CB 1.705 40.625 39.000 -0.133 0.000 1.294 133 F HN 0.440 nan 8.300 nan 0.000 0.442 134 K N 2.354 122.618 120.400 -0.227 0.000 2.536 134 K HA 0.818 5.138 4.320 0.000 0.000 0.269 134 K C -2.273 174.373 176.600 0.078 0.000 0.965 134 K CA -0.924 55.266 56.287 -0.162 0.000 0.860 134 K CB 2.648 35.081 32.500 -0.111 0.000 1.423 134 K HN 0.676 nan 8.250 nan 0.000 0.438 135 I N 1.300 121.988 120.570 0.196 0.000 2.465 135 I HA 0.287 4.457 4.170 0.000 0.000 0.291 135 I C -0.370 175.970 176.117 0.371 0.000 1.014 135 I CA -0.425 61.111 61.300 0.393 0.000 1.093 135 I CB 2.133 40.444 38.000 0.519 0.000 1.267 135 I HN 0.768 nan 8.210 nan 0.000 0.431 136 T N 4.083 118.776 114.554 0.231 0.000 2.824 136 T HA 0.604 4.954 4.350 0.000 0.000 0.280 136 T C -0.465 174.036 174.700 -0.331 0.000 0.995 136 T CA -0.728 61.302 62.100 -0.118 0.000 1.009 136 T CB 1.342 69.995 68.868 -0.358 0.000 0.955 136 T HN 0.524 nan 8.240 nan 0.000 0.452 137 L N 4.225 125.087 121.223 -0.602 0.000 2.270 137 L HA 0.380 4.720 4.340 0.000 0.000 0.286 137 L C -1.050 175.663 176.870 -0.260 0.000 1.059 137 L CA -0.943 53.555 54.840 -0.569 0.000 0.839 137 L CB -0.056 41.381 42.059 -1.037 0.000 1.221 137 L HN 0.735 nan 8.230 nan 0.000 0.431 138 Y N 2.546 122.778 120.300 -0.114 0.000 2.309 138 Y HA 0.502 5.052 4.550 0.000 0.000 0.327 138 Y C 0.909 176.930 175.900 0.202 0.000 1.172 138 Y CA -0.769 57.311 58.100 -0.033 0.000 1.280 138 Y CB 1.712 39.911 38.460 -0.435 0.000 1.234 138 Y HN 0.502 nan 8.280 nan 0.000 0.512 139 G N 2.415 111.555 108.800 0.568 0.000 2.566 139 G HA2 0.432 4.392 3.960 0.000 0.000 0.311 139 G HA3 0.432 4.392 3.960 0.000 0.000 0.311 139 G C 0.197 175.378 174.900 0.469 0.000 1.322 139 G CA -0.771 44.621 45.100 0.486 0.000 0.969 139 G HN 0.564 nan 8.290 nan 0.000 0.490 140 R N 0.049 120.706 120.500 0.263 0.000 2.148 140 R HA 0.077 4.417 4.340 0.000 0.000 0.223 140 R C 1.800 178.196 176.300 0.160 0.000 1.088 140 R CA 1.624 57.704 56.100 -0.033 0.000 0.985 140 R CB -0.075 30.121 30.300 -0.173 0.000 0.880 140 R HN 0.691 nan 8.270 nan 0.000 0.451 141 T N -3.636 111.034 114.554 0.194 0.000 2.927 141 T HA 0.324 4.674 4.350 0.000 0.000 0.286 141 T C 0.619 175.324 174.700 0.007 0.000 1.040 141 T CA -0.897 61.273 62.100 0.118 0.000 1.010 141 T CB 1.647 70.531 68.868 0.027 0.000 1.177 141 T HN -0.069 nan 8.240 nan 0.000 0.546 142 K N 0.199 120.416 120.400 -0.306 0.000 2.366 142 K HA 0.189 4.509 4.320 0.000 0.000 0.198 142 K C 1.129 177.663 176.600 -0.109 0.000 1.044 142 K CA 1.045 57.116 56.287 -0.359 0.000 0.973 142 K CB -0.119 32.094 32.500 -0.479 0.000 0.767 142 K HN 0.842 nan 8.250 nan 0.000 0.475 143 E N 1.259 121.425 120.200 -0.056 0.000 2.221 143 E HA 0.641 4.991 4.350 0.000 0.000 0.268 143 E C -0.751 175.868 176.600 0.031 0.000 0.933 143 E CA -0.623 55.770 56.400 -0.012 0.000 0.809 143 E CB 1.454 31.140 29.700 -0.023 0.000 1.190 143 E HN 0.089 nan 8.360 nan 0.000 0.406 144 L N 0.500 121.744 121.223 0.035 0.000 2.469 144 L HA 0.613 4.953 4.340 0.000 0.000 0.256 144 L C 0.639 177.523 176.870 0.022 0.000 1.006 144 L CA -1.131 53.738 54.840 0.049 0.000 0.832 144 L CB 2.948 45.051 42.059 0.074 0.000 1.421 144 L HN 0.896 nan 8.230 nan 0.000 0.410 145 T N -2.373 112.194 114.554 0.021 0.000 2.802 145 T HA 0.078 4.428 4.350 0.000 0.000 0.305 145 T C 1.064 175.763 174.700 -0.002 0.000 1.053 145 T CA -0.306 61.798 62.100 0.006 0.000 1.058 145 T CB 1.057 69.930 68.868 0.010 0.000 0.988 145 T HN 0.577 nan 8.240 nan 0.000 0.539 146 S N -0.005 115.689 115.700 -0.011 0.000 2.382 146 S HA -0.137 4.333 4.470 0.000 0.000 0.228 146 S C 2.193 176.797 174.600 0.008 0.000 1.027 146 S CA 1.148 59.338 58.200 -0.016 0.000 0.991 146 S CB -0.521 62.667 63.200 -0.020 0.000 0.823 146 S HN 0.810 nan 8.310 nan 0.000 0.469 147 E N 1.383 121.588 120.200 0.008 0.000 2.058 147 E HA -0.104 4.246 4.350 0.000 0.000 0.194 147 E C 1.985 178.594 176.600 0.015 0.000 0.997 147 E CA 1.166 57.573 56.400 0.012 0.000 0.801 147 E CB -0.683 29.019 29.700 0.003 0.000 0.746 147 E HN 0.669 nan 8.360 nan 0.000 0.450 148 L N -0.057 121.160 121.223 -0.010 0.000 2.093 148 L HA -0.055 4.285 4.340 0.000 0.000 0.208 148 L C 3.112 180.043 176.870 0.101 0.000 1.085 148 L CA 1.948 56.771 54.840 -0.029 0.000 0.755 148 L CB -0.669 41.321 42.059 -0.115 0.000 0.904 148 L HN 0.378 nan 8.230 nan 0.000 0.435 149 K N -0.261 120.216 120.400 0.130 0.000 2.025 149 K HA -0.153 4.167 4.320 0.000 0.000 0.207 149 K C 1.946 178.738 176.600 0.318 0.000 1.049 149 K CA 1.374 57.824 56.287 0.273 0.000 0.933 149 K CB -0.666 31.887 32.500 0.088 0.000 0.714 149 K HN 0.233 nan 8.250 nan 0.000 0.438 150 E N 0.806 121.108 120.200 0.169 0.000 2.153 150 E HA -0.158 4.192 4.350 0.000 0.000 0.194 150 E C 1.977 178.670 176.600 0.155 0.000 0.988 150 E CA 0.786 57.273 56.400 0.145 0.000 0.811 150 E CB -0.205 29.541 29.700 0.078 0.000 0.746 150 E HN 0.590 nan 8.360 nan 0.000 0.466 151 N N 0.278 119.068 118.700 0.150 0.000 2.188 151 N HA -0.151 4.589 4.740 0.000 0.000 0.184 151 N C 1.814 177.459 175.510 0.225 0.000 1.018 151 N CA 0.646 53.781 53.050 0.143 0.000 0.858 151 N CB -0.198 38.339 38.487 0.084 0.000 0.989 151 N HN 0.144 nan 8.380 nan 0.000 0.426 152 F N 1.365 121.395 119.950 0.133 0.000 2.146 152 F HA 0.001 4.528 4.527 0.000 0.000 0.298 152 F C 2.202 178.122 175.800 0.201 0.000 1.096 152 F CA 0.901 59.005 58.000 0.174 0.000 1.275 152 F CB -0.094 39.001 39.000 0.158 0.000 1.008 152 F HN -0.045 nan 8.300 nan 0.000 0.480 153 I N 0.110 120.745 120.570 0.109 0.000 2.315 153 I HA -0.259 3.911 4.170 0.000 0.000 0.248 153 I C 2.549 178.655 176.117 -0.018 0.000 1.117 153 I CA 1.152 62.452 61.300 -0.001 0.000 1.404 153 I CB -0.491 37.610 38.000 0.169 0.000 1.071 153 I HN 0.083 nan 8.210 nan 0.000 0.419 154 R N -0.005 120.530 120.500 0.058 0.000 2.081 154 R HA -0.188 4.152 4.340 0.000 0.000 0.235 154 R C 2.348 178.689 176.300 0.068 0.000 1.131 154 R CA 1.692 57.828 56.100 0.061 0.000 0.960 154 R CB -0.359 29.994 30.300 0.087 0.000 0.856 154 R HN 0.232 nan 8.270 nan 0.000 0.436 155 F N 1.211 121.126 119.950 -0.058 0.000 2.113 155 F HA -0.152 4.375 4.527 -0.000 0.000 0.297 155 F C 2.252 177.998 175.800 -0.091 0.000 1.103 155 F CA 1.450 59.416 58.000 -0.056 0.000 1.248 155 F CB -0.335 38.655 39.000 -0.017 0.000 0.999 155 F HN -0.123 nan 8.300 nan 0.000 0.475 156 S N 0.407 115.965 115.700 -0.237 0.000 2.359 156 S HA -0.242 4.228 4.470 0.000 0.000 0.224 156 S C 1.902 176.374 174.600 -0.214 0.000 1.035 156 S CA 1.790 59.798 58.200 -0.320 0.000 1.018 156 S CB -0.384 62.538 63.200 -0.463 0.000 0.876 156 S HN 0.378 nan 8.310 nan 0.000 0.448 157 K N 1.374 121.683 120.400 -0.151 0.000 2.211 157 K HA -0.022 4.298 4.320 0.000 0.000 0.203 157 K C 2.462 178.999 176.600 -0.105 0.000 1.050 157 K CA 1.260 57.491 56.287 -0.093 0.000 0.945 157 K CB -0.196 32.275 32.500 -0.048 0.000 0.732 157 K HN 0.471 nan 8.250 nan 0.000 0.451 158 S N 0.826 116.438 115.700 -0.146 0.000 2.447 158 S HA -0.045 4.425 4.470 0.000 0.000 0.233 158 S C 1.667 176.138 174.600 -0.214 0.000 1.006 158 S CA 0.684 58.792 58.200 -0.154 0.000 0.957 158 S CB -0.255 62.868 63.200 -0.128 0.000 0.773 158 S HN 0.213 nan 8.310 nan 0.000 0.507 159 L N 0.872 121.928 121.223 -0.279 0.000 2.591 159 L HA 0.341 4.681 4.340 0.000 0.000 0.228 159 L C 1.761 178.576 176.870 -0.091 0.000 1.133 159 L CA 0.370 55.072 54.840 -0.230 0.000 0.880 159 L CB -0.550 41.375 42.059 -0.224 0.000 1.033 159 L HN 0.622 nan 8.230 nan 0.000 0.450 160 G N 0.372 109.129 108.800 -0.070 0.000 2.159 160 G HA2 -0.235 3.725 3.960 0.000 0.000 0.227 160 G HA3 -0.235 3.725 3.960 0.000 0.000 0.227 160 G C 0.082 174.976 174.900 -0.010 0.000 0.986 160 G CA -0.471 44.608 45.100 -0.034 0.000 0.651 160 G HN 0.193 nan 8.290 nan 0.000 0.523 161 L N 2.593 123.812 121.223 -0.007 0.000 2.290 161 L HA 0.435 4.775 4.340 0.000 0.000 0.284 161 L C -1.109 175.747 176.870 -0.023 0.000 1.078 161 L CA -1.991 52.826 54.840 -0.038 0.000 0.815 161 L CB 1.020 43.053 42.059 -0.044 0.000 1.162 161 L HN 0.022 nan 8.230 nan 0.000 0.435 162 P HA 0.101 nan 4.420 nan 0.000 0.279 162 P C 0.173 177.520 177.300 0.078 0.000 1.282 162 P CA -0.455 62.673 63.100 0.046 0.000 0.788 162 P CB 1.126 32.870 31.700 0.073 0.000 1.139 163 E N 0.331 120.572 120.200 0.068 0.000 2.150 163 E HA -0.176 4.174 4.350 0.000 0.000 0.193 163 E C 1.611 178.255 176.600 0.074 0.000 0.985 163 E CA 1.254 57.696 56.400 0.070 0.000 0.814 163 E CB -0.433 29.308 29.700 0.067 0.000 0.752 163 E HN 0.415 nan 8.360 nan 0.000 0.466 164 N N -0.393 118.348 118.700 0.069 0.000 2.550 164 N HA -0.170 4.570 4.740 0.000 0.000 0.186 164 N C 0.551 176.006 175.510 -0.091 0.000 1.110 164 N CA 0.869 53.921 53.050 0.004 0.000 0.912 164 N CB -0.237 38.240 38.487 -0.017 0.000 0.968 164 N HN 0.349 nan 8.380 nan 0.000 0.448 165 H N -0.049 119.009 119.070 -0.019 0.000 2.505 165 H HA 0.363 4.919 4.556 0.000 0.000 0.289 165 H C -0.147 175.141 175.328 -0.067 0.000 1.052 165 H CA -0.125 55.894 56.048 -0.049 0.000 1.156 165 H CB 0.781 30.502 29.762 -0.068 0.000 1.507 165 H HN 0.180 nan 8.280 nan 0.000 0.548 166 I N 1.562 122.147 120.570 0.026 0.000 2.410 166 I HA 0.232 4.402 4.170 0.000 0.000 0.286 166 I C -0.530 175.565 176.117 -0.037 0.000 1.009 166 I CA -0.617 60.666 61.300 -0.028 0.000 1.111 166 I CB 2.348 40.328 38.000 -0.033 0.000 1.262 166 I HN -0.249 nan 8.210 nan 0.000 0.443 167 V N 6.297 126.139 119.914 -0.121 0.000 2.769 167 V HA 0.469 4.589 4.120 0.000 0.000 0.312 167 V C -0.917 174.995 176.094 -0.303 0.000 1.061 167 V CA -0.607 61.643 62.300 -0.084 0.000 0.931 167 V CB 2.394 34.210 31.823 -0.012 0.000 1.010 167 V HN 0.391 nan 8.190 nan 0.000 0.433 168 F N 3.722 123.729 119.950 0.095 0.000 2.443 168 F HA 0.480 5.007 4.527 -0.000 0.000 0.369 168 F C -2.151 173.679 175.800 0.050 0.000 1.090 168 F CA -2.232 55.807 58.000 0.065 0.000 1.129 168 F CB 1.160 40.197 39.000 0.062 0.000 1.367 168 F HN 0.296 nan 8.300 nan 0.000 0.465 169 P HA -0.024 nan 4.420 nan 0.000 0.264 169 P C -0.413 176.962 177.300 0.124 0.000 1.183 169 P CA -0.138 63.040 63.100 0.131 0.000 0.763 169 P CB 0.468 32.239 31.700 0.118 0.000 0.807 170 V N 2.293 122.271 119.914 0.107 0.000 2.508 170 V HA 0.295 4.415 4.120 0.000 0.000 0.281 170 V C -2.327 173.803 176.094 0.059 0.000 1.041 170 V CA -2.238 60.109 62.300 0.078 0.000 1.016 170 V CB -0.051 31.813 31.823 0.068 0.000 0.984 170 V HN 0.383 nan 8.190 nan 0.000 0.478 171 P HA 0.337 nan 4.420 nan 0.000 0.264 171 P C -0.194 177.099 177.300 -0.011 0.000 1.193 171 P CA 0.304 63.393 63.100 -0.017 0.000 0.763 171 P CB 0.344 32.008 31.700 -0.059 0.000 0.810 172 I N -0.909 119.653 120.570 -0.013 0.000 3.145 172 I HA 0.529 4.699 4.170 0.000 0.000 0.313 172 I C -0.179 175.904 176.117 -0.055 0.000 1.122 172 I CA -0.843 60.441 61.300 -0.028 0.000 0.987 172 I CB 2.495 40.492 38.000 -0.005 0.000 1.236 172 I HN -0.029 nan 8.210 nan 0.000 0.453 173 D N 0.400 120.747 120.400 -0.089 0.000 2.388 173 D HA -0.007 4.633 4.640 0.000 0.000 0.208 173 D C 0.248 176.482 176.300 -0.110 0.000 1.035 173 D CA 0.517 54.468 54.000 -0.081 0.000 0.875 173 D CB 0.298 41.052 40.800 -0.076 0.000 0.984 173 D HN 0.608 nan 8.370 nan 0.000 0.508 174 Q N 0.615 120.275 119.800 -0.233 0.000 2.304 174 Q HA 0.237 4.577 4.340 0.000 0.000 0.260 174 Q C 0.659 176.540 176.000 -0.200 0.000 0.965 174 Q CA -0.111 55.492 55.803 -0.333 0.000 0.898 174 Q CB 1.881 30.149 28.738 -0.784 0.000 1.196 174 Q HN 0.225 nan 8.270 nan 0.000 0.402 175 c N 1.084 119.638 118.600 -0.075 0.000 5.885 175 c HA -0.289 4.281 4.570 0.000 0.000 0.328 175 c C 1.718 175.850 174.090 0.070 0.000 2.430 175 c CA 0.906 57.250 56.329 0.025 0.000 2.194 175 c CB -2.085 40.446 42.510 0.035 0.000 3.233 175 c HN 0.998 nan 8.230 nan 0.000 0.263 176 I N -0.472 120.151 120.570 0.088 0.000 3.735 176 I HA 0.304 4.474 4.170 0.000 0.000 0.310 176 I C 0.111 176.342 176.117 0.190 0.000 1.270 176 I CA 0.764 62.157 61.300 0.156 0.000 1.207 176 I CB -0.300 37.854 38.000 0.258 0.000 1.013 176 I HN 0.348 nan 8.210 nan 0.000 0.452 177 D N 0.000 120.477 120.400 0.129 0.000 6.856 177 D HA 0.000 4.640 4.640 0.000 0.000 0.175 177 D CA 0.000 54.070 54.000 0.117 0.000 0.868 177 D CB 0.000 40.851 40.800 0.084 0.000 0.688 177 D HN 0.000 nan 8.370 nan 0.000 0.683