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 1dfv_1_B DATA FIRST_RESID 4 DATA SEQUENCE TSDLIPAPPL SKVPLQQNFQ DNQFQGKWYV VGLAGNAILR EDKDPQKMYA DATA SEQUENCE TIYELKEDKS YNVTSVLFRK KKcDYWIRTF VPGCQPGEFT LGNIKSYPGL DATA SEQUENCE TSYLVRVVST NYNQHAMVFF KKVSQNREYF 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 62.112 62.100 0.019 0.000 1.349 4 T CB 0.000 68.876 68.868 0.014 0.000 0.612 5 S N 1.874 117.588 115.700 0.024 0.000 2.660 5 S HA 0.292 4.762 4.470 -0.000 0.000 0.227 5 S C -0.168 174.448 174.600 0.028 0.000 0.948 5 S CA -0.495 57.725 58.200 0.033 0.000 0.948 5 S CB -0.619 62.599 63.200 0.029 0.000 0.779 5 S HN 0.541 nan 8.310 nan 0.000 0.487 6 D N 1.864 122.277 120.400 0.022 0.000 2.372 6 D HA 0.381 5.021 4.640 -0.000 0.000 0.243 6 D C -0.092 176.218 176.300 0.017 0.000 1.121 6 D CA 0.135 54.141 54.000 0.010 0.000 0.898 6 D CB 0.999 41.804 40.800 0.008 0.000 1.202 6 D HN 0.300 nan 8.370 nan 0.000 0.428 7 L N 1.225 122.446 121.223 -0.004 0.000 2.341 7 L HA 0.455 4.795 4.340 -0.000 0.000 0.267 7 L C 0.274 177.142 176.870 -0.004 0.000 1.009 7 L CA -1.046 53.792 54.840 -0.004 0.000 0.819 7 L CB 1.869 43.906 42.059 -0.036 0.000 1.323 7 L HN 0.162 nan 8.230 nan 0.000 0.425 8 I N 4.024 124.589 120.570 -0.008 0.000 2.556 8 I HA 0.121 4.291 4.170 -0.000 0.000 0.284 8 I C -1.757 174.433 176.117 0.122 0.000 1.114 8 I CA -1.483 59.830 61.300 0.023 0.000 1.418 8 I CB 0.842 38.828 38.000 -0.024 0.000 1.394 8 I HN 0.307 nan 8.210 nan 0.000 0.552 9 P HA 0.043 nan 4.420 nan 0.000 0.268 9 P C -0.603 176.679 177.300 -0.030 0.000 1.205 9 P CA -0.333 62.778 63.100 0.018 0.000 0.771 9 P CB 0.681 32.358 31.700 -0.037 0.000 0.858 10 A N 5.392 128.169 122.820 -0.071 0.000 2.462 10 A HA 0.411 4.731 4.320 -0.000 0.000 0.243 10 A C -1.704 175.625 177.584 -0.425 0.000 1.076 10 A CA -1.017 50.786 52.037 -0.390 0.000 0.773 10 A CB -1.064 17.892 19.000 -0.075 0.000 1.010 10 A HN 0.478 nan 8.150 nan 0.000 0.493 11 P HA 0.362 nan 4.420 nan 0.000 0.276 11 P C -2.787 174.347 177.300 -0.278 0.000 1.252 11 P CA -1.389 61.474 63.100 -0.395 0.000 0.802 11 P CB 0.330 31.752 31.700 -0.464 0.000 1.035 12 P HA 0.201 nan 4.420 nan 0.000 0.278 12 P C 1.020 178.190 177.300 -0.217 0.000 1.238 12 P CA -0.402 62.595 63.100 -0.172 0.000 0.794 12 P CB 0.994 32.615 31.700 -0.131 0.000 0.955 13 L N 2.164 123.272 121.223 -0.191 0.000 2.137 13 L HA -0.270 4.070 4.340 -0.000 0.000 0.213 13 L C 2.641 179.394 176.870 -0.195 0.000 1.085 13 L CA 2.570 57.275 54.840 -0.225 0.000 0.760 13 L CB -1.322 40.647 42.059 -0.150 0.000 0.893 13 L HN 0.486 nan 8.230 nan 0.000 0.434 14 S N -1.128 114.484 115.700 -0.146 0.000 2.465 14 S HA -0.194 4.276 4.470 -0.000 0.000 0.241 14 S C 1.769 176.299 174.600 -0.117 0.000 1.000 14 S CA 0.981 59.113 58.200 -0.114 0.000 0.964 14 S CB -0.333 62.813 63.200 -0.090 0.000 0.763 14 S HN 0.463 nan 8.310 nan 0.000 0.512 15 K N 0.712 121.016 120.400 -0.161 0.000 2.374 15 K HA 0.262 4.582 4.320 -0.000 0.000 0.196 15 K C -0.619 175.898 176.600 -0.139 0.000 1.023 15 K CA 0.074 56.273 56.287 -0.146 0.000 1.103 15 K CB 0.779 33.165 32.500 -0.190 0.000 0.848 15 K HN 0.266 nan 8.250 nan 0.000 0.528 16 V N 3.670 123.460 119.914 -0.207 0.000 2.293 16 V HA 0.207 4.327 4.120 -0.000 0.000 0.275 16 V C -2.442 173.582 176.094 -0.117 0.000 1.021 16 V CA -2.110 60.072 62.300 -0.196 0.000 0.815 16 V CB 0.918 32.359 31.823 -0.635 0.000 1.025 16 V HN -0.001 nan 8.190 nan 0.000 0.448 17 P HA 0.139 nan 4.420 nan 0.000 0.268 17 P C -0.745 176.496 177.300 -0.098 0.000 1.208 17 P CA -0.204 62.853 63.100 -0.070 0.000 0.777 17 P CB 0.606 32.259 31.700 -0.078 0.000 0.875 18 L N 2.617 123.788 121.223 -0.085 0.000 2.325 18 L HA 0.382 4.722 4.340 -0.000 0.000 0.281 18 L C -0.323 176.518 176.870 -0.048 0.000 1.004 18 L CA -0.961 53.824 54.840 -0.091 0.000 0.823 18 L CB 1.328 43.328 42.059 -0.098 0.000 1.236 18 L HN 0.192 nan 8.230 nan 0.000 0.415 19 Q N 3.179 122.961 119.800 -0.030 0.000 2.269 19 Q HA -0.027 4.312 4.340 -0.000 0.000 0.300 19 Q C -0.407 175.654 176.000 0.101 0.000 1.070 19 Q CA 0.928 56.766 55.803 0.057 0.000 0.957 19 Q CB 0.308 29.148 28.738 0.170 0.000 1.131 19 Q HN 0.720 nan 8.270 nan 0.000 0.377 20 Q N 4.599 124.450 119.800 0.085 0.000 2.332 20 Q HA -0.024 4.316 4.340 -0.000 0.000 0.263 20 Q C -0.396 175.683 176.000 0.131 0.000 0.979 20 Q CA 0.566 56.419 55.803 0.084 0.000 0.885 20 Q CB 0.330 29.101 28.738 0.055 0.000 1.218 20 Q HN 0.969 nan 8.270 nan 0.000 0.405 21 N N 3.525 122.296 118.700 0.118 0.000 2.725 21 N HA -0.252 4.488 4.740 -0.000 0.000 0.251 21 N C -1.140 174.480 175.510 0.183 0.000 1.031 21 N CA -0.139 52.982 53.050 0.120 0.000 0.720 21 N CB -0.722 37.811 38.487 0.078 0.000 0.930 21 N HN 0.564 nan 8.380 nan 0.000 0.543 22 F N 1.553 121.559 119.950 0.093 0.000 2.608 22 F HA -0.002 4.525 4.527 -0.000 0.000 0.380 22 F C 0.776 176.672 175.800 0.161 0.000 1.083 22 F CA 0.581 58.682 58.000 0.168 0.000 1.266 22 F CB 0.507 39.557 39.000 0.084 0.000 1.076 22 F HN 0.165 nan 8.300 nan 0.000 0.574 23 Q N 5.728 125.210 119.800 -0.530 0.000 2.466 23 Q HA 0.093 4.433 4.340 -0.000 0.000 0.242 23 Q C 0.695 176.439 176.000 -0.427 0.000 1.046 23 Q CA -0.570 54.974 55.803 -0.432 0.000 0.841 23 Q CB 0.861 29.249 28.738 -0.584 0.000 1.193 23 Q HN 0.742 nan 8.270 nan 0.000 0.508 24 D N 1.647 122.048 120.400 0.002 0.000 2.158 24 D HA -0.300 4.340 4.640 -0.000 0.000 0.197 24 D C 1.106 177.626 176.300 0.366 0.000 0.995 24 D CA 1.383 55.637 54.000 0.424 0.000 0.846 24 D CB 0.004 41.063 40.800 0.432 0.000 0.941 24 D HN 0.380 nan 8.370 nan 0.000 0.456 25 N N -0.135 118.651 118.700 0.144 0.000 2.188 25 N HA -0.130 4.610 4.740 -0.000 0.000 0.184 25 N C 1.639 177.210 175.510 0.101 0.000 1.018 25 N CA 0.790 53.911 53.050 0.118 0.000 0.858 25 N CB 0.059 38.564 38.487 0.031 0.000 0.989 25 N HN 0.224 nan 8.380 nan 0.000 0.426 26 Q N -0.635 119.156 119.800 -0.015 0.000 2.297 26 Q HA -0.061 4.279 4.340 -0.000 0.000 0.204 26 Q C 1.417 177.546 176.000 0.216 0.000 0.962 26 Q CA 0.451 56.209 55.803 -0.074 0.000 0.879 26 Q CB -0.264 28.171 28.738 -0.504 0.000 0.947 26 Q HN 0.422 nan 8.270 nan 0.000 0.462 27 F N 1.199 121.285 119.950 0.226 0.000 2.710 27 F HA 0.038 4.565 4.527 -0.000 0.000 0.298 27 F C 1.193 177.198 175.800 0.342 0.000 1.137 27 F CA -0.068 58.188 58.000 0.427 0.000 1.444 27 F CB 0.414 39.656 39.000 0.404 0.000 1.111 27 F HN 0.016 nan 8.300 nan 0.000 0.580 28 Q N 0.425 120.426 119.800 0.335 0.000 2.540 28 Q HA 0.389 4.729 4.340 -0.000 0.000 0.256 28 Q C 0.520 176.481 176.000 -0.064 0.000 1.084 28 Q CA 1.042 56.982 55.803 0.230 0.000 0.956 28 Q CB 0.422 29.299 28.738 0.232 0.000 1.303 28 Q HN 0.504 nan 8.270 nan 0.000 0.509 29 G N 1.100 109.858 108.800 -0.070 0.000 2.466 29 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.316 29 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.316 29 G C -1.430 173.266 174.900 -0.340 0.000 1.270 29 G CA -0.516 44.433 45.100 -0.252 0.000 0.982 29 G HN 0.588 nan 8.290 nan 0.000 0.506 30 K N -0.458 119.661 120.400 -0.468 0.000 2.201 30 K HA 0.535 4.855 4.320 -0.000 0.000 0.278 30 K C -1.143 175.022 176.600 -0.724 0.000 1.027 30 K CA -0.632 55.360 56.287 -0.492 0.000 0.909 30 K CB 0.719 32.935 32.500 -0.473 0.000 1.062 30 K HN 0.458 nan 8.250 nan 0.000 0.465 31 W N 3.435 124.410 121.300 -0.541 0.000 2.739 31 W HA 0.299 4.959 4.660 -0.000 0.000 0.331 31 W C -1.032 175.193 176.519 -0.490 0.000 1.049 31 W CA -0.821 56.172 57.345 -0.587 0.000 1.234 31 W CB 1.192 30.058 29.460 -0.990 0.000 1.404 31 W HN 0.443 nan 8.180 nan 0.000 0.477 32 Y N 2.095 122.472 120.300 0.129 0.000 2.320 32 Y HA 0.397 4.947 4.550 -0.000 0.000 0.334 32 Y C 0.381 176.357 175.900 0.126 0.000 1.055 32 Y CA -1.104 57.032 58.100 0.061 0.000 1.143 32 Y CB 0.947 39.433 38.460 0.043 0.000 1.193 32 Y HN -0.018 nan 8.280 nan 0.000 0.477 33 V N 5.455 125.446 119.914 0.128 0.000 2.370 33 V HA 0.024 4.144 4.120 -0.000 0.000 0.257 33 V C 0.792 176.883 176.094 -0.004 0.000 1.064 33 V CA -0.053 62.250 62.300 0.006 0.000 0.975 33 V CB 0.190 31.739 31.823 -0.457 0.000 1.067 33 V HN 0.824 nan 8.190 nan 0.000 0.485 34 V N 2.285 122.220 119.914 0.036 0.000 3.660 34 V HA 0.588 4.708 4.120 -0.000 0.000 0.276 34 V C 0.770 176.868 176.094 0.007 0.000 1.317 34 V CA 0.804 63.137 62.300 0.054 0.000 1.097 34 V CB 0.238 32.123 31.823 0.105 0.000 0.863 34 V HN 0.725 nan 8.190 nan 0.000 0.438 35 G N 0.403 109.050 108.800 -0.254 0.000 2.719 35 G HA2 0.650 4.610 3.960 -0.000 0.000 0.298 35 G HA3 0.650 4.610 3.960 -0.000 0.000 0.298 35 G C -1.830 172.775 174.900 -0.492 0.000 1.433 35 G CA -0.500 44.217 45.100 -0.638 0.000 1.034 35 G HN 0.200 nan 8.290 nan 0.000 0.517 36 L N 1.490 122.586 121.223 -0.211 0.000 2.438 36 L HA 0.816 5.156 4.340 -0.000 0.000 0.270 36 L C -0.402 176.555 176.870 0.146 0.000 0.972 36 L CA -0.836 54.026 54.840 0.036 0.000 0.831 36 L CB 2.005 44.081 42.059 0.029 0.000 1.273 36 L HN 0.793 nan 8.230 nan 0.000 0.405 37 A N 2.766 125.710 122.820 0.207 0.000 2.572 37 A HA 0.987 5.307 4.320 -0.000 0.000 0.295 37 A C -0.680 176.879 177.584 -0.041 0.000 1.072 37 A CA 0.008 52.081 52.037 0.061 0.000 0.691 37 A CB 2.143 21.123 19.000 -0.034 0.000 1.291 37 A HN 0.868 nan 8.150 nan 0.000 0.404 38 G N 0.279 108.987 108.800 -0.153 0.000 2.355 38 G HA2 0.422 4.382 3.960 -0.000 0.000 0.296 38 G HA3 0.422 4.382 3.960 -0.000 0.000 0.296 38 G C -0.054 174.590 174.900 -0.427 0.000 1.507 38 G CA 0.071 44.907 45.100 -0.440 0.000 0.823 38 G HN 1.261 nan 8.290 nan 0.000 0.569 39 N N -0.642 117.582 118.700 -0.794 0.000 2.520 39 N HA 0.106 4.846 4.740 -0.000 0.000 0.185 39 N C 1.374 176.858 175.510 -0.043 0.000 1.068 39 N CA 1.540 54.329 53.050 -0.435 0.000 0.911 39 N CB 0.171 38.467 38.487 -0.319 0.000 0.961 39 N HN 0.965 nan 8.380 nan 0.000 0.446 40 A N -0.312 122.501 122.820 -0.012 0.000 2.538 40 A HA 0.434 4.754 4.320 -0.000 0.000 0.269 40 A C 0.197 177.774 177.584 -0.011 0.000 1.231 40 A CA -0.519 51.544 52.037 0.043 0.000 0.948 40 A CB 0.116 19.084 19.000 -0.053 0.000 1.110 40 A HN 0.190 nan 8.150 nan 0.000 0.529 41 I N 0.863 121.451 120.570 0.029 0.000 2.354 41 I HA 0.423 4.593 4.170 -0.000 0.000 0.292 41 I C -0.980 175.078 176.117 -0.099 0.000 0.989 41 I CA -0.731 60.550 61.300 -0.031 0.000 1.188 41 I CB 1.738 39.718 38.000 -0.035 0.000 1.342 41 I HN 0.061 nan 8.210 nan 0.000 0.457 42 L N 6.573 127.701 121.223 -0.158 0.000 2.381 42 L HA 0.490 4.830 4.340 -0.000 0.000 0.268 42 L C -0.018 176.769 176.870 -0.140 0.000 0.997 42 L CA -0.553 54.132 54.840 -0.259 0.000 0.818 42 L CB 1.879 43.789 42.059 -0.248 0.000 1.310 42 L HN 0.485 nan 8.230 nan 0.000 0.416 43 R N 1.738 122.162 120.500 -0.126 0.000 2.623 43 R HA 0.171 4.511 4.340 -0.000 0.000 0.271 43 R C -0.878 175.396 176.300 -0.043 0.000 1.043 43 R CA -0.079 55.990 56.100 -0.051 0.000 1.083 43 R CB 0.566 30.852 30.300 -0.023 0.000 0.974 43 R HN 0.553 nan 8.270 nan 0.000 0.436 44 E N 1.288 121.477 120.200 -0.018 0.000 2.187 44 E HA 0.146 4.496 4.350 -0.000 0.000 0.268 44 E C -0.720 175.880 176.600 0.000 0.000 0.896 44 E CA -0.364 56.027 56.400 -0.016 0.000 0.766 44 E CB 1.784 31.474 29.700 -0.015 0.000 1.142 44 E HN 0.434 nan 8.360 nan 0.000 0.408 45 D N 1.864 122.263 120.400 -0.002 0.000 2.525 45 D HA 0.043 4.683 4.640 -0.000 0.000 0.248 45 D C 0.730 177.033 176.300 0.005 0.000 1.000 45 D CA 0.463 54.467 54.000 0.006 0.000 0.923 45 D CB 0.509 41.312 40.800 0.005 0.000 1.101 45 D HN 0.131 nan 8.370 nan 0.000 0.493 46 K N 0.443 120.842 120.400 -0.002 0.000 2.432 46 K HA 0.054 4.374 4.320 -0.000 0.000 0.196 46 K C -0.333 176.265 176.600 -0.003 0.000 1.038 46 K CA 0.502 56.787 56.287 -0.003 0.000 0.986 46 K CB 0.330 32.826 32.500 -0.007 0.000 0.782 46 K HN -0.054 nan 8.250 nan 0.000 0.485 47 D N -0.081 120.317 120.400 -0.003 0.000 3.036 47 D HA 0.074 4.714 4.640 -0.000 0.000 0.244 47 D C -2.778 173.524 176.300 0.003 0.000 1.337 47 D CA -1.445 52.553 54.000 -0.003 0.000 0.829 47 D CB 0.596 41.386 40.800 -0.016 0.000 1.478 47 D HN -0.137 nan 8.370 nan 0.000 0.570 48 P HA 0.076 nan 4.420 nan 0.000 0.269 48 P C -0.044 177.282 177.300 0.042 0.000 1.215 48 P CA -0.264 62.855 63.100 0.032 0.000 0.780 48 P CB 0.840 32.568 31.700 0.046 0.000 0.898 49 Q N 1.738 121.569 119.800 0.052 0.000 2.300 49 Q HA 0.035 4.375 4.340 -0.000 0.000 0.280 49 Q C -0.328 175.735 176.000 0.106 0.000 1.033 49 Q CA 0.532 56.380 55.803 0.074 0.000 0.903 49 Q CB 0.276 29.063 28.738 0.082 0.000 1.195 49 Q HN 0.225 nan 8.270 nan 0.000 0.386 50 K N 3.117 123.593 120.400 0.126 0.000 2.098 50 K HA 0.267 4.587 4.320 -0.000 0.000 0.261 50 K C -0.297 176.429 176.600 0.210 0.000 0.987 50 K CA -0.477 55.901 56.287 0.152 0.000 0.916 50 K CB 0.953 33.553 32.500 0.168 0.000 1.039 50 K HN 0.648 nan 8.250 nan 0.000 0.455 51 M N 4.226 123.929 119.600 0.170 0.000 2.217 51 M HA 0.131 4.611 4.480 -0.000 0.000 0.352 51 M C -1.155 175.293 176.300 0.247 0.000 1.376 51 M CA -0.045 55.348 55.300 0.155 0.000 1.107 51 M CB 0.187 32.828 32.600 0.068 0.000 1.723 51 M HN 0.588 nan 8.290 nan 0.000 0.461 52 Y N 3.490 123.901 120.300 0.185 0.000 2.631 52 Y HA 0.932 5.482 4.550 -0.000 0.000 0.328 52 Y C -0.930 175.089 175.900 0.198 0.000 1.118 52 Y CA -1.281 56.926 58.100 0.179 0.000 1.206 52 Y CB 0.577 39.166 38.460 0.216 0.000 1.337 52 Y HN 0.716 nan 8.280 nan 0.000 0.515 53 A N 0.174 123.115 122.820 0.201 0.000 2.386 53 A HA 0.857 5.177 4.320 -0.000 0.000 0.308 53 A C -1.109 176.463 177.584 -0.020 0.000 1.128 53 A CA -0.813 51.237 52.037 0.020 0.000 0.789 53 A CB 1.341 20.307 19.000 -0.056 0.000 1.325 53 A HN 0.781 nan 8.150 nan 0.000 0.437 54 T N 1.385 115.873 114.554 -0.110 0.000 2.937 54 T HA 0.501 4.851 4.350 -0.000 0.000 0.297 54 T C -0.804 173.801 174.700 -0.158 0.000 0.991 54 T CA 0.030 62.049 62.100 -0.135 0.000 0.990 54 T CB 0.542 69.409 68.868 -0.003 0.000 0.991 54 T HN 0.449 nan 8.240 nan 0.000 0.440 55 I N 3.323 123.756 120.570 -0.228 0.000 2.354 55 I HA 0.390 4.560 4.170 -0.000 0.000 0.292 55 I C -0.906 175.083 176.117 -0.214 0.000 0.989 55 I CA -0.897 60.305 61.300 -0.164 0.000 1.188 55 I CB 1.113 39.020 38.000 -0.156 0.000 1.342 55 I HN 0.608 nan 8.210 nan 0.000 0.457 56 Y N 4.762 124.982 120.300 -0.133 0.000 2.353 56 Y HA 0.373 4.923 4.550 -0.000 0.000 0.340 56 Y C 0.025 175.983 175.900 0.095 0.000 0.972 56 Y CA -0.510 57.529 58.100 -0.100 0.000 1.157 56 Y CB 1.118 39.445 38.460 -0.222 0.000 1.157 56 Y HN 0.493 nan 8.280 nan 0.000 0.495 57 E N 4.032 124.404 120.200 0.287 0.000 2.191 57 E HA 0.322 4.672 4.350 -0.000 0.000 0.263 57 E C -1.086 175.714 176.600 0.333 0.000 0.881 57 E CA -0.654 55.904 56.400 0.264 0.000 0.757 57 E CB 1.808 31.566 29.700 0.097 0.000 1.147 57 E HN 0.534 nan 8.360 nan 0.000 0.414 58 L N 3.861 125.242 121.223 0.263 0.000 2.361 58 L HA 0.176 4.516 4.340 -0.000 0.000 0.278 58 L C 0.151 177.043 176.870 0.036 0.000 1.113 58 L CA 0.176 55.047 54.840 0.052 0.000 0.849 58 L CB 0.332 42.399 42.059 0.015 0.000 1.155 58 L HN 0.367 nan 8.230 nan 0.000 0.452 59 K N 1.911 122.320 120.400 0.014 0.000 2.098 59 K HA 0.080 4.400 4.320 -0.000 0.000 0.244 59 K C 1.090 177.697 176.600 0.012 0.000 1.014 59 K CA -0.439 55.862 56.287 0.023 0.000 0.917 59 K CB 0.705 33.225 32.500 0.034 0.000 1.072 59 K HN 0.580 nan 8.250 nan 0.000 0.477 60 E N 0.652 120.862 120.200 0.016 0.000 2.338 60 E HA -0.189 4.161 4.350 -0.000 0.000 0.197 60 E C 0.288 176.898 176.600 0.016 0.000 1.007 60 E CA 1.171 57.580 56.400 0.014 0.000 0.849 60 E CB -0.084 29.624 29.700 0.014 0.000 0.774 60 E HN 0.592 nan 8.360 nan 0.000 0.506 61 D N 1.240 121.654 120.400 0.023 0.000 2.325 61 D HA -0.050 4.590 4.640 -0.000 0.000 0.234 61 D C 0.014 176.333 176.300 0.032 0.000 1.122 61 D CA -0.164 53.854 54.000 0.030 0.000 0.850 61 D CB 0.106 40.930 40.800 0.039 0.000 0.921 61 D HN -0.129 nan 8.370 nan 0.000 0.513 62 K N -0.863 119.545 120.400 0.014 0.000 3.088 62 K HA -0.149 4.171 4.320 -0.000 0.000 0.273 62 K C -0.273 176.325 176.600 -0.003 0.000 1.111 62 K CA 0.368 56.652 56.287 -0.005 0.000 0.803 62 K CB -2.518 29.995 32.500 0.023 0.000 1.226 62 K HN 0.281 nan 8.250 nan 0.000 0.485 63 S N -1.002 114.708 115.700 0.017 0.000 2.690 63 S HA 0.683 5.153 4.470 -0.000 0.000 0.291 63 S C -0.400 174.213 174.600 0.022 0.000 1.138 63 S CA -0.607 57.648 58.200 0.091 0.000 1.013 63 S CB 1.017 64.300 63.200 0.138 0.000 1.053 63 S HN 0.203 nan 8.310 nan 0.000 0.539 64 Y N 1.120 121.531 120.300 0.184 0.000 2.420 64 Y HA 0.396 4.946 4.550 -0.000 0.000 0.334 64 Y C 0.355 176.236 175.900 -0.032 0.000 1.094 64 Y CA -0.816 57.339 58.100 0.092 0.000 1.126 64 Y CB 1.159 39.667 38.460 0.080 0.000 1.217 64 Y HN 0.471 nan 8.280 nan 0.000 0.462 65 N N 1.937 120.714 118.700 0.128 0.000 2.527 65 N HA 0.293 5.033 4.740 -0.000 0.000 0.236 65 N C -1.521 173.876 175.510 -0.187 0.000 0.999 65 N CA -0.223 52.813 53.050 -0.024 0.000 0.935 65 N CB 1.135 39.622 38.487 0.000 0.000 1.132 65 N HN 0.276 nan 8.380 nan 0.000 0.511 66 V N 1.853 121.528 119.914 -0.398 0.000 2.364 66 V HA 0.416 4.536 4.120 -0.000 0.000 0.272 66 V C 0.618 176.426 176.094 -0.477 0.000 1.036 66 V CA -0.586 61.305 62.300 -0.681 0.000 0.880 66 V CB 1.018 32.114 31.823 -1.210 0.000 0.991 66 V HN 0.576 nan 8.190 nan 0.000 0.460 67 T N 3.303 117.599 114.554 -0.430 0.000 2.848 67 T HA 0.605 4.955 4.350 -0.000 0.000 0.285 67 T C -0.420 174.002 174.700 -0.463 0.000 0.995 67 T CA -0.309 61.566 62.100 -0.375 0.000 0.970 67 T CB 1.573 70.319 68.868 -0.203 0.000 0.976 67 T HN 0.563 nan 8.240 nan 0.000 0.441 68 S N 2.569 117.805 115.700 -0.774 0.000 2.503 68 S HA 0.766 5.236 4.470 -0.000 0.000 0.301 68 S C -0.773 173.363 174.600 -0.773 0.000 1.087 68 S CA -0.663 56.995 58.200 -0.905 0.000 1.042 68 S CB 1.630 63.850 63.200 -1.633 0.000 1.043 68 S HN 0.736 nan 8.310 nan 0.000 0.489 69 V N 3.571 123.255 119.914 -0.382 0.000 2.604 69 V HA 0.699 4.819 4.120 -0.000 0.000 0.305 69 V C -0.590 175.485 176.094 -0.032 0.000 1.043 69 V CA -0.702 61.405 62.300 -0.321 0.000 0.888 69 V CB 1.459 33.115 31.823 -0.279 0.000 0.995 69 V HN 0.789 nan 8.190 nan 0.000 0.429 70 L N 3.716 124.957 121.223 0.030 0.000 2.472 70 L HA 0.615 4.955 4.340 -0.000 0.000 0.260 70 L C -1.340 175.650 176.870 0.201 0.000 0.963 70 L CA -0.528 54.435 54.840 0.205 0.000 0.829 70 L CB 2.397 44.631 42.059 0.292 0.000 1.348 70 L HN 0.649 nan 8.230 nan 0.000 0.408 71 F N 4.564 124.538 119.950 0.041 0.000 2.509 71 F HA 0.434 4.961 4.527 -0.000 0.000 0.350 71 F C -0.017 175.792 175.800 0.015 0.000 1.220 71 F CA -0.631 57.379 58.000 0.016 0.000 1.151 71 F CB 0.149 39.165 39.000 0.027 0.000 1.379 71 F HN 0.478 nan 8.300 nan 0.000 0.610 72 R N 6.077 126.560 120.500 -0.029 0.000 2.320 72 R HA 0.250 4.590 4.340 -0.000 0.000 0.319 72 R C -0.444 175.725 176.300 -0.218 0.000 0.969 72 R CA -0.725 55.286 56.100 -0.148 0.000 0.857 72 R CB 0.249 30.514 30.300 -0.058 0.000 1.160 72 R HN 0.630 nan 8.270 nan 0.000 0.491 73 K N 4.179 124.377 120.400 -0.336 0.000 3.239 73 K HA -0.262 4.058 4.320 -0.000 0.000 0.270 73 K C -0.618 175.840 176.600 -0.237 0.000 1.049 73 K CA 1.079 57.209 56.287 -0.262 0.000 0.769 73 K CB -0.884 31.535 32.500 -0.134 0.000 1.305 73 K HN 0.908 nan 8.250 nan 0.000 0.469 74 K N -2.080 118.044 120.400 -0.461 0.000 3.407 74 K HA -0.244 4.076 4.320 -0.000 0.000 0.312 74 K C -0.366 176.388 176.600 0.256 0.000 1.302 74 K CA 1.728 57.978 56.287 -0.061 0.000 0.931 74 K CB -0.734 31.775 32.500 0.014 0.000 1.257 74 K HN 0.474 nan 8.250 nan 0.000 0.454 75 K N -0.383 120.135 120.400 0.196 0.000 2.480 75 K HA 0.493 4.813 4.320 -0.000 0.000 0.258 75 K C -0.817 175.959 176.600 0.292 0.000 0.990 75 K CA -0.901 55.528 56.287 0.237 0.000 0.857 75 K CB 2.228 34.797 32.500 0.115 0.000 1.384 75 K HN 0.012 nan 8.250 nan 0.000 0.446 76 c N 1.877 120.589 118.600 0.187 0.000 2.255 76 c HA 0.339 4.909 4.570 -0.000 0.000 0.326 76 c C -0.564 173.487 174.090 -0.065 0.000 1.258 76 c CA -0.902 55.443 56.329 0.027 0.000 1.676 76 c CB -0.391 42.070 42.510 -0.082 0.000 2.314 76 c HN 0.593 nan 8.230 nan 0.000 0.509 77 D N 1.739 122.099 120.400 -0.067 0.000 2.210 77 D HA 0.431 5.071 4.640 -0.000 0.000 0.249 77 D C -0.785 175.488 176.300 -0.044 0.000 1.078 77 D CA 0.201 54.232 54.000 0.052 0.000 0.875 77 D CB 0.696 41.578 40.800 0.136 0.000 1.175 77 D HN 0.499 nan 8.370 nan 0.000 0.440 78 Y N 0.966 121.391 120.300 0.209 0.000 2.361 78 Y HA 0.471 5.021 4.550 -0.000 0.000 0.337 78 Y C -0.610 175.427 175.900 0.229 0.000 0.965 78 Y CA -1.266 56.903 58.100 0.115 0.000 1.091 78 Y CB 1.381 39.855 38.460 0.022 0.000 1.182 78 Y HN 0.409 nan 8.280 nan 0.000 0.450 79 W N 5.076 126.445 121.300 0.116 0.000 2.756 79 W HA 0.731 5.391 4.660 -0.000 0.000 0.333 79 W C -2.127 174.420 176.519 0.046 0.000 1.025 79 W CA -1.028 56.357 57.345 0.066 0.000 1.246 79 W CB 0.561 30.037 29.460 0.027 0.000 1.358 79 W HN 0.225 nan 8.180 nan 0.000 0.444 80 I N 4.378 125.000 120.570 0.088 0.000 2.764 80 I HA 0.553 4.723 4.170 -0.000 0.000 0.294 80 I C -0.035 176.123 176.117 0.069 0.000 1.045 80 I CA -0.762 60.534 61.300 -0.007 0.000 1.340 80 I CB 1.453 39.462 38.000 0.014 0.000 1.436 80 I HN 0.854 nan 8.210 nan 0.000 0.567 81 R N 1.452 121.935 120.500 -0.028 0.000 2.690 81 R HA 0.457 4.797 4.340 -0.000 0.000 0.269 81 R C -1.507 174.762 176.300 -0.052 0.000 1.037 81 R CA -0.495 55.617 56.100 0.019 0.000 0.877 81 R CB 1.655 31.936 30.300 -0.032 0.000 1.255 81 R HN 0.627 nan 8.270 nan 0.000 0.467 82 T N 2.740 117.351 114.554 0.096 0.000 2.840 82 T HA 0.485 4.835 4.350 -0.000 0.000 0.287 82 T C -1.051 173.906 174.700 0.430 0.000 0.991 82 T CA -0.312 61.881 62.100 0.155 0.000 0.964 82 T CB 0.366 69.330 68.868 0.159 0.000 0.954 82 T HN 0.262 nan 8.240 nan 0.000 0.438 83 F N 2.728 122.774 119.950 0.160 0.000 2.361 83 F HA 0.416 4.943 4.527 -0.000 0.000 0.364 83 F C 0.262 176.276 175.800 0.356 0.000 1.120 83 F CA -1.147 56.991 58.000 0.230 0.000 1.102 83 F CB 1.245 40.280 39.000 0.058 0.000 1.183 83 F HN 0.168 nan 8.300 nan 0.000 0.476 84 V N 5.339 125.560 119.914 0.511 0.000 2.406 84 V HA 0.182 4.302 4.120 -0.000 0.000 0.272 84 V C -2.121 174.224 176.094 0.418 0.000 1.043 84 V CA -2.213 60.318 62.300 0.384 0.000 0.915 84 V CB 0.877 32.841 31.823 0.234 0.000 0.988 84 V HN 0.514 nan 8.190 nan 0.000 0.466 85 P HA 0.079 nan 4.420 nan 0.000 0.263 85 P C 0.537 177.794 177.300 -0.072 0.000 1.175 85 P CA 0.690 63.804 63.100 0.022 0.000 0.761 85 P CB 0.528 32.253 31.700 0.042 0.000 0.794 86 G N 1.268 109.924 108.800 -0.240 0.000 2.531 86 G HA2 0.108 4.068 3.960 -0.000 0.000 0.253 86 G HA3 0.108 4.068 3.960 -0.000 0.000 0.253 86 G C 1.003 175.829 174.900 -0.124 0.000 1.439 86 G CA -0.443 44.571 45.100 -0.143 0.000 1.056 86 G HN 0.476 nan 8.290 nan 0.000 0.555 87 C N -0.716 118.526 119.300 -0.096 0.000 2.432 87 C HA 0.146 4.606 4.460 -0.000 0.000 0.280 87 C C 1.075 176.013 174.990 -0.087 0.000 1.353 87 C CA 0.432 59.407 59.018 -0.072 0.000 1.766 87 C CB -1.160 26.547 27.740 -0.054 0.000 1.924 87 C HN 0.467 nan 8.230 nan 0.000 0.509 88 Q N 0.098 119.820 119.800 -0.130 0.000 2.337 88 Q HA 0.309 4.649 4.340 -0.000 0.000 0.270 88 Q C -2.798 173.087 176.000 -0.193 0.000 1.043 88 Q CA -2.126 53.602 55.803 -0.125 0.000 0.794 88 Q CB 1.450 30.122 28.738 -0.110 0.000 1.281 88 Q HN 0.058 nan 8.270 nan 0.000 0.446 89 P HA -0.083 nan 4.420 nan 0.000 0.258 89 P C 0.617 177.761 177.300 -0.261 0.000 1.172 89 P CA 1.330 64.362 63.100 -0.113 0.000 0.762 89 P CB 0.266 32.013 31.700 0.079 0.000 0.764 90 G N 2.139 110.524 108.800 -0.692 0.000 2.255 90 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.196 90 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.196 90 G C -0.055 174.348 174.900 -0.828 0.000 0.998 90 G CA -0.460 44.019 45.100 -1.035 0.000 0.656 90 G HN 0.520 nan 8.290 nan 0.000 0.490 91 E N -0.533 119.167 120.200 -0.833 0.000 2.242 91 E HA 0.735 5.085 4.350 -0.000 0.000 0.275 91 E C -0.952 175.075 176.600 -0.956 0.000 1.002 91 E CA -0.535 55.497 56.400 -0.614 0.000 0.841 91 E CB 1.221 30.709 29.700 -0.353 0.000 1.109 91 E HN 0.191 nan 8.360 nan 0.000 0.394 92 F N -0.312 119.564 119.950 -0.123 0.000 2.654 92 F HA 0.329 4.856 4.527 -0.000 0.000 0.308 92 F C -0.008 175.751 175.800 -0.069 0.000 1.108 92 F CA -0.779 57.179 58.000 -0.070 0.000 0.957 92 F CB 2.175 41.119 39.000 -0.094 0.000 1.309 92 F HN 0.317 nan 8.300 nan 0.000 0.446 93 T N -0.468 114.215 114.554 0.215 0.000 2.930 93 T HA 0.670 5.019 4.350 -0.000 0.000 0.290 93 T C -1.322 173.499 174.700 0.202 0.000 1.052 93 T CA -0.873 61.336 62.100 0.182 0.000 1.017 93 T CB 1.950 70.901 68.868 0.138 0.000 1.137 93 T HN 0.522 nan 8.240 nan 0.000 0.511 94 L N 2.361 123.684 121.223 0.166 0.000 2.313 94 L HA 0.581 4.920 4.340 -0.000 0.000 0.282 94 L C 0.855 177.782 176.870 0.094 0.000 1.092 94 L CA 0.186 55.029 54.840 0.004 0.000 0.831 94 L CB -0.087 41.712 42.059 -0.435 0.000 1.159 94 L HN 1.008 nan 8.230 nan 0.000 0.442 95 G N 3.389 112.293 108.800 0.173 0.000 2.414 95 G HA2 0.091 4.051 3.960 -0.000 0.000 0.236 95 G HA3 0.091 4.051 3.960 -0.000 0.000 0.236 95 G C 0.658 175.664 174.900 0.177 0.000 1.293 95 G CA 0.460 45.665 45.100 0.175 0.000 0.869 95 G HN 1.072 nan 8.290 nan 0.000 0.556 96 N N 0.385 119.174 118.700 0.149 0.000 2.895 96 N HA -0.300 4.440 4.740 -0.000 0.000 0.237 96 N C 1.644 177.259 175.510 0.175 0.000 0.934 96 N CA 1.438 54.574 53.050 0.144 0.000 0.984 96 N CB -1.304 37.261 38.487 0.130 0.000 1.089 96 N HN 0.807 nan 8.380 nan 0.000 0.604 97 I N -0.829 119.868 120.570 0.210 0.000 2.676 97 I HA -0.466 3.704 4.170 -0.000 0.000 0.261 97 I C 1.140 177.402 176.117 0.242 0.000 0.907 97 I CA 2.341 63.780 61.300 0.231 0.000 1.406 97 I CB -0.142 37.936 38.000 0.130 0.000 1.057 97 I HN 0.391 nan 8.210 nan 0.000 0.457 98 K N 0.076 120.573 120.400 0.162 0.000 2.444 98 K HA 0.056 4.376 4.320 -0.000 0.000 0.193 98 K C 1.510 178.157 176.600 0.079 0.000 1.024 98 K CA 0.831 57.189 56.287 0.119 0.000 1.077 98 K CB 0.092 32.638 32.500 0.077 0.000 0.833 98 K HN 0.547 nan 8.250 nan 0.000 0.517 99 S N -0.389 115.340 115.700 0.049 0.000 2.605 99 S HA 0.066 4.536 4.470 -0.000 0.000 0.217 99 S C -0.162 174.281 174.600 -0.262 0.000 0.958 99 S CA -0.465 57.665 58.200 -0.117 0.000 0.919 99 S CB -0.103 62.983 63.200 -0.190 0.000 0.780 99 S HN 0.128 nan 8.310 nan 0.000 0.507 100 Y N 2.178 122.491 120.300 0.022 0.000 2.575 100 Y HA 0.487 5.037 4.550 -0.000 0.000 0.326 100 Y C -2.756 173.162 175.900 0.030 0.000 0.979 100 Y CA -2.647 55.466 58.100 0.022 0.000 1.286 100 Y CB 0.834 39.307 38.460 0.021 0.000 1.093 100 Y HN 0.130 nan 8.280 nan 0.000 0.501 101 P HA 0.104 nan 4.420 nan 0.000 0.262 101 P C 0.938 178.299 177.300 0.102 0.000 1.199 101 P CA 1.393 64.544 63.100 0.085 0.000 0.763 101 P CB 0.700 32.427 31.700 0.046 0.000 0.790 102 G N 3.004 111.861 108.800 0.095 0.000 2.284 102 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.230 102 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.230 102 G C -0.002 174.966 174.900 0.113 0.000 1.021 102 G CA -0.364 44.792 45.100 0.094 0.000 0.619 102 G HN 0.561 nan 8.290 nan 0.000 0.510 103 L N 2.934 124.241 121.223 0.140 0.000 2.385 103 L HA 0.515 4.855 4.340 -0.000 0.000 0.281 103 L C 1.901 178.848 176.870 0.129 0.000 1.106 103 L CA 0.744 55.671 54.840 0.144 0.000 0.856 103 L CB 0.903 43.048 42.059 0.144 0.000 1.186 103 L HN 0.391 nan 8.230 nan 0.000 0.453 104 T N -1.412 113.210 114.554 0.114 0.000 3.014 104 T HA 0.237 4.587 4.350 -0.000 0.000 0.250 104 T C 0.624 175.384 174.700 0.100 0.000 1.060 104 T CA -0.156 62.001 62.100 0.096 0.000 1.040 104 T CB 0.317 69.228 68.868 0.072 0.000 0.971 104 T HN 0.427 nan 8.240 nan 0.000 0.497 105 S N 0.077 115.850 115.700 0.122 0.000 2.541 105 S HA 0.662 5.132 4.470 -0.000 0.000 0.271 105 S C -2.244 172.476 174.600 0.200 0.000 1.133 105 S CA -0.761 57.517 58.200 0.129 0.000 0.876 105 S CB 2.147 65.399 63.200 0.086 0.000 1.105 105 S HN 0.415 nan 8.310 nan 0.000 0.470 106 Y N 3.031 123.351 120.300 0.034 0.000 2.275 106 Y HA 0.517 5.067 4.550 -0.000 0.000 0.319 106 Y C -1.988 173.920 175.900 0.015 0.000 1.204 106 Y CA -0.914 57.202 58.100 0.026 0.000 1.136 106 Y CB 0.523 38.977 38.460 -0.010 0.000 1.228 106 Y HN 0.677 nan 8.280 nan 0.000 0.413 107 L N 4.771 125.910 121.223 -0.139 0.000 2.371 107 L HA 1.036 5.375 4.340 -0.000 0.000 0.262 107 L C -1.859 174.896 176.870 -0.193 0.000 1.006 107 L CA -1.212 53.591 54.840 -0.062 0.000 0.818 107 L CB 2.028 44.091 42.059 0.006 0.000 1.354 107 L HN 0.237 nan 8.230 nan 0.000 0.415 108 V N 1.559 121.384 119.914 -0.147 0.000 2.789 108 V HA 0.775 4.895 4.120 -0.000 0.000 0.311 108 V C -0.657 175.360 176.094 -0.128 0.000 1.073 108 V CA -0.544 61.586 62.300 -0.285 0.000 0.921 108 V CB 1.888 33.488 31.823 -0.372 0.000 1.009 108 V HN 0.877 nan 8.190 nan 0.000 0.426 109 R N 2.669 123.074 120.500 -0.158 0.000 2.500 109 R HA 0.603 4.943 4.340 -0.000 0.000 0.299 109 R C -1.634 174.569 176.300 -0.161 0.000 1.038 109 R CA -0.336 55.696 56.100 -0.113 0.000 0.903 109 R CB 1.835 32.129 30.300 -0.011 0.000 1.177 109 R HN 0.528 nan 8.270 nan 0.000 0.455 110 V N 6.413 126.173 119.914 -0.256 0.000 2.397 110 V HA 0.028 4.148 4.120 -0.000 0.000 0.262 110 V C 1.212 177.206 176.094 -0.167 0.000 1.047 110 V CA -0.033 62.106 62.300 -0.269 0.000 1.003 110 V CB 1.004 32.522 31.823 -0.509 0.000 1.037 110 V HN 0.737 nan 8.190 nan 0.000 0.480 111 V N 3.749 123.590 119.914 -0.122 0.000 2.323 111 V HA 0.006 4.126 4.120 -0.000 0.000 0.244 111 V C 0.929 176.941 176.094 -0.136 0.000 1.041 111 V CA 1.601 63.811 62.300 -0.150 0.000 1.025 111 V CB -0.117 31.553 31.823 -0.256 0.000 0.656 111 V HN 0.974 nan 8.190 nan 0.000 0.451 112 S N -1.869 113.766 115.700 -0.108 0.000 2.542 112 S HA 0.599 5.069 4.470 -0.000 0.000 0.276 112 S C -0.820 173.746 174.600 -0.056 0.000 1.148 112 S CA -0.123 58.037 58.200 -0.067 0.000 0.886 112 S CB 2.343 65.500 63.200 -0.072 0.000 1.109 112 S HN 0.316 nan 8.310 nan 0.000 0.458 113 T N 0.836 115.313 114.554 -0.129 0.000 2.886 113 T HA 0.524 4.874 4.350 -0.000 0.000 0.330 113 T C -1.029 173.396 174.700 -0.458 0.000 1.488 113 T CA -0.332 61.599 62.100 -0.281 0.000 1.054 113 T CB 1.235 69.937 68.868 -0.277 0.000 1.348 113 T HN 0.923 nan 8.240 nan 0.000 0.489 114 N N 1.758 120.179 118.700 -0.466 0.000 2.187 114 N HA 0.120 4.860 4.740 -0.000 0.000 0.212 114 N C 0.580 176.096 175.510 0.011 0.000 1.152 114 N CA -0.095 52.816 53.050 -0.231 0.000 0.872 114 N CB -0.603 37.743 38.487 -0.235 0.000 1.025 114 N HN 0.798 nan 8.380 nan 0.000 0.514 115 Y N -0.770 119.608 120.300 0.130 0.000 4.118 115 Y HA -0.357 4.193 4.550 -0.000 0.000 0.350 115 Y C 1.164 177.083 175.900 0.032 0.000 1.090 115 Y CA 1.624 59.837 58.100 0.188 0.000 2.216 115 Y CB -1.847 36.663 38.460 0.083 0.000 0.986 115 Y HN 0.267 nan 8.280 nan 0.000 0.484 116 N N -0.882 117.890 118.700 0.120 0.000 2.348 116 N HA 0.088 4.828 4.740 -0.000 0.000 0.183 116 N C 1.375 176.875 175.510 -0.016 0.000 1.094 116 N CA 1.003 54.054 53.050 0.001 0.000 0.885 116 N CB 0.286 38.786 38.487 0.023 0.000 1.065 116 N HN 0.639 nan 8.380 nan 0.000 0.472 117 Q N -0.811 119.017 119.800 0.046 0.000 2.620 117 Q HA 0.107 4.447 4.340 -0.000 0.000 0.232 117 Q C -0.313 175.886 176.000 0.332 0.000 0.836 117 Q CA 0.287 56.173 55.803 0.139 0.000 0.938 117 Q CB 0.824 29.682 28.738 0.200 0.000 1.242 117 Q HN 0.475 nan 8.270 nan 0.000 0.624 118 H N -2.160 117.112 119.070 0.337 0.000 2.966 118 H HA 0.862 5.418 4.556 -0.000 0.000 0.330 118 H C -1.541 173.835 175.328 0.081 0.000 1.292 118 H CA -1.025 55.206 56.048 0.305 0.000 1.127 118 H CB 1.723 31.576 29.762 0.151 0.000 1.863 118 H HN 0.105 nan 8.280 nan 0.000 0.543 119 A N 1.037 123.859 122.820 0.003 0.000 2.605 119 A HA 0.573 4.893 4.320 -0.000 0.000 0.294 119 A C -1.514 176.013 177.584 -0.096 0.000 1.062 119 A CA -0.808 51.128 52.037 -0.169 0.000 0.682 119 A CB 1.603 20.243 19.000 -0.600 0.000 1.278 119 A HN 0.682 nan 8.150 nan 0.000 0.410 120 M N 2.078 121.635 119.600 -0.071 0.000 2.197 120 M HA 0.540 5.020 4.480 -0.000 0.000 0.301 120 M C -1.606 174.644 176.300 -0.083 0.000 0.987 120 M CA -0.603 54.652 55.300 -0.075 0.000 0.921 120 M CB 1.938 34.520 32.600 -0.030 0.000 1.569 120 M HN 0.497 nan 8.290 nan 0.000 0.431 121 V N 4.274 124.123 119.914 -0.108 0.000 2.588 121 V HA 0.461 4.581 4.120 -0.000 0.000 0.304 121 V C -1.089 174.983 176.094 -0.036 0.000 1.042 121 V CA -0.756 61.465 62.300 -0.130 0.000 0.877 121 V CB 1.981 33.676 31.823 -0.214 0.000 0.996 121 V HN 0.708 nan 8.190 nan 0.000 0.425 122 F N 5.471 125.295 119.950 -0.211 0.000 2.410 122 F HA 0.764 5.291 4.527 -0.000 0.000 0.349 122 F C -0.993 174.619 175.800 -0.312 0.000 1.117 122 F CA -0.669 57.293 58.000 -0.064 0.000 1.104 122 F CB 0.778 39.813 39.000 0.058 0.000 1.122 122 F HN 0.350 nan 8.300 nan 0.000 0.483 123 F N 5.244 124.817 119.950 -0.629 0.000 2.495 123 F HA 0.533 5.060 4.527 -0.000 0.000 0.327 123 F C -0.397 174.956 175.800 -0.744 0.000 1.103 123 F CA -0.855 56.822 58.000 -0.538 0.000 0.949 123 F CB 2.042 40.848 39.000 -0.324 0.000 1.142 123 F HN 0.357 nan 8.300 nan 0.000 0.457 124 K N 3.162 123.368 120.400 -0.324 0.000 2.513 124 K HA 0.619 4.939 4.320 -0.000 0.000 0.251 124 K C -1.720 174.796 176.600 -0.141 0.000 0.939 124 K CA -0.848 55.344 56.287 -0.158 0.000 0.793 124 K CB 1.758 34.287 32.500 0.048 0.000 1.241 124 K HN 0.662 nan 8.250 nan 0.000 0.431 125 K N 0.049 120.428 120.400 -0.035 0.000 2.556 125 K HA 0.503 4.823 4.320 -0.000 0.000 0.274 125 K C -1.635 175.033 176.600 0.112 0.000 0.966 125 K CA -0.910 55.391 56.287 0.024 0.000 0.865 125 K CB 1.806 34.318 32.500 0.019 0.000 1.444 125 K HN 0.115 nan 8.250 nan 0.000 0.433 126 V N 1.113 121.097 119.914 0.117 0.000 2.378 126 V HA 0.624 4.744 4.120 -0.000 0.000 0.288 126 V C -0.971 175.203 176.094 0.134 0.000 1.016 126 V CA -0.537 61.818 62.300 0.091 0.000 0.840 126 V CB 1.289 33.141 31.823 0.048 0.000 0.994 126 V HN 0.799 nan 8.190 nan 0.000 0.431 127 S N 4.049 119.856 115.700 0.178 0.000 2.561 127 S HA 0.511 4.981 4.470 -0.000 0.000 0.303 127 S C 0.268 174.960 174.600 0.153 0.000 1.110 127 S CA -0.375 57.942 58.200 0.194 0.000 1.034 127 S CB 1.184 64.542 63.200 0.263 0.000 1.010 127 S HN 0.785 nan 8.310 nan 0.000 0.482 128 Q N 2.755 122.618 119.800 0.104 0.000 2.282 128 Q HA -0.262 4.078 4.340 -0.000 0.000 0.182 128 Q C 0.203 176.226 176.000 0.039 0.000 0.609 128 Q CA 1.830 57.676 55.803 0.072 0.000 1.397 128 Q CB -2.266 26.524 28.738 0.087 0.000 1.458 128 Q HN 1.045 nan 8.270 nan 0.000 0.852 129 N N -1.394 117.322 118.700 0.026 0.000 3.018 129 N HA -0.112 4.628 4.740 -0.000 0.000 0.209 129 N C -0.815 174.661 175.510 -0.057 0.000 0.928 129 N CA 0.609 53.656 53.050 -0.005 0.000 1.032 129 N CB -0.295 38.191 38.487 -0.002 0.000 1.036 129 N HN 0.217 nan 8.380 nan 0.000 0.552 130 R N 1.650 122.087 120.500 -0.104 0.000 2.265 130 R HA 0.268 4.608 4.340 -0.000 0.000 0.319 130 R C -0.331 175.701 176.300 -0.446 0.000 1.006 130 R CA -0.373 55.546 56.100 -0.302 0.000 0.880 130 R CB 1.328 31.381 30.300 -0.411 0.000 1.077 130 R HN 0.226 nan 8.270 nan 0.000 0.454 131 E N 3.216 123.198 120.200 -0.364 0.000 2.152 131 E HA 0.128 4.478 4.350 -0.000 0.000 0.285 131 E C -1.129 175.293 176.600 -0.297 0.000 1.043 131 E CA -0.201 56.064 56.400 -0.226 0.000 0.839 131 E CB 0.518 30.169 29.700 -0.082 0.000 1.069 131 E HN 0.382 nan 8.360 nan 0.000 0.399 132 Y N 4.146 124.480 120.300 0.055 0.000 2.409 132 Y HA 0.422 4.972 4.550 -0.000 0.000 0.339 132 Y C -0.248 175.688 175.900 0.059 0.000 1.033 132 Y CA -1.068 57.047 58.100 0.025 0.000 1.094 132 Y CB 1.127 39.561 38.460 -0.042 0.000 1.210 132 Y HN 0.422 nan 8.280 nan 0.000 0.456 133 F N 0.959 120.929 119.950 0.033 0.000 2.613 133 F HA 0.895 5.422 4.527 -0.000 0.000 0.314 133 F C -1.339 174.374 175.800 -0.145 0.000 1.075 133 F CA -1.312 56.588 58.000 -0.167 0.000 0.945 133 F CB 2.046 40.955 39.000 -0.151 0.000 1.310 133 F HN 0.462 nan 8.300 nan 0.000 0.467 134 K N 1.540 121.811 120.400 -0.216 0.000 2.615 134 K HA 0.771 5.091 4.320 -0.000 0.000 0.291 134 K C -2.304 174.343 176.600 0.078 0.000 1.017 134 K CA -0.977 55.225 56.287 -0.142 0.000 0.882 134 K CB 2.297 34.729 32.500 -0.113 0.000 1.522 134 K HN 0.841 nan 8.250 nan 0.000 0.412 135 I N 1.375 122.071 120.570 0.210 0.000 2.571 135 I HA 0.273 4.443 4.170 -0.000 0.000 0.289 135 I C -0.828 175.501 176.117 0.353 0.000 1.115 135 I CA -0.763 60.767 61.300 0.383 0.000 1.045 135 I CB 2.421 40.740 38.000 0.531 0.000 1.238 135 I HN 0.798 nan 8.210 nan 0.000 0.424 136 T N 4.014 118.679 114.554 0.186 0.000 2.824 136 T HA 0.598 4.948 4.350 -0.000 0.000 0.280 136 T C -0.547 173.931 174.700 -0.370 0.000 0.995 136 T CA -0.757 61.267 62.100 -0.126 0.000 1.009 136 T CB 2.016 70.719 68.868 -0.275 0.000 0.955 136 T HN 0.463 nan 8.240 nan 0.000 0.452 137 L N 3.835 124.718 121.223 -0.567 0.000 2.262 137 L HA 0.428 4.768 4.340 -0.000 0.000 0.288 137 L C -1.193 175.547 176.870 -0.216 0.000 1.035 137 L CA -0.955 53.563 54.840 -0.537 0.000 0.820 137 L CB 0.346 41.843 42.059 -0.937 0.000 1.204 137 L HN 0.728 nan 8.230 nan 0.000 0.424 138 Y N 2.663 122.883 120.300 -0.133 0.000 2.334 138 Y HA 0.627 5.177 4.550 -0.000 0.000 0.328 138 Y C 0.798 176.810 175.900 0.186 0.000 1.130 138 Y CA -1.132 56.932 58.100 -0.059 0.000 1.163 138 Y CB 1.997 40.159 38.460 -0.497 0.000 1.207 138 Y HN 0.528 nan 8.280 nan 0.000 0.471 139 G N 1.791 110.948 108.800 0.594 0.000 2.571 139 G HA2 0.453 4.413 3.960 -0.000 0.000 0.304 139 G HA3 0.453 4.413 3.960 -0.000 0.000 0.304 139 G C 0.041 175.226 174.900 0.476 0.000 1.314 139 G CA -0.760 44.654 45.100 0.522 0.000 0.975 139 G HN 0.488 nan 8.290 nan 0.000 0.485 140 R N -0.396 120.249 120.500 0.242 0.000 2.193 140 R HA 0.142 4.482 4.340 -0.000 0.000 0.213 140 R C 1.720 178.097 176.300 0.128 0.000 1.055 140 R CA 1.344 57.386 56.100 -0.097 0.000 0.995 140 R CB -0.077 30.106 30.300 -0.195 0.000 0.893 140 R HN 0.721 nan 8.270 nan 0.000 0.459 141 T N -3.773 110.927 114.554 0.245 0.000 2.910 141 T HA 0.341 4.691 4.350 -0.000 0.000 0.287 141 T C 0.375 175.153 174.700 0.131 0.000 1.050 141 T CA -0.908 61.325 62.100 0.222 0.000 1.011 141 T CB 1.593 70.510 68.868 0.082 0.000 1.195 141 T HN -0.112 nan 8.240 nan 0.000 0.540 142 K N 1.358 121.632 120.400 -0.211 0.000 2.591 142 K HA 0.117 4.437 4.320 -0.000 0.000 0.197 142 K C 0.426 176.962 176.600 -0.107 0.000 1.026 142 K CA 0.186 56.268 56.287 -0.343 0.000 1.127 142 K CB -0.152 32.042 32.500 -0.509 0.000 0.871 142 K HN 0.713 nan 8.250 nan 0.000 0.507 143 E N 0.007 120.199 120.200 -0.014 0.000 2.396 143 E HA 0.357 4.707 4.350 -0.000 0.000 0.280 143 E C -1.243 175.385 176.600 0.047 0.000 1.065 143 E CA -0.778 55.630 56.400 0.014 0.000 0.831 143 E CB 1.173 30.866 29.700 -0.012 0.000 1.272 143 E HN -0.087 nan 8.360 nan 0.000 0.443 144 L N -0.065 121.184 121.223 0.044 0.000 2.630 144 L HA 0.474 4.814 4.340 -0.000 0.000 0.258 144 L C 0.117 176.999 176.870 0.019 0.000 1.072 144 L CA -0.991 53.878 54.840 0.048 0.000 0.885 144 L CB 1.968 44.070 42.059 0.072 0.000 1.502 144 L HN 0.831 nan 8.230 nan 0.000 0.406 145 T N -2.639 111.925 114.554 0.016 0.000 2.908 145 T HA 0.012 4.362 4.350 -0.000 0.000 0.325 145 T C 0.974 175.669 174.700 -0.008 0.000 1.092 145 T CA 0.051 62.151 62.100 0.001 0.000 1.125 145 T CB 0.743 69.610 68.868 -0.001 0.000 1.016 145 T HN 0.543 nan 8.240 nan 0.000 0.550 146 S N 0.736 116.427 115.700 -0.014 0.000 2.402 146 S HA -0.095 4.375 4.470 -0.000 0.000 0.229 146 S C 1.919 176.520 174.600 0.002 0.000 1.021 146 S CA 1.227 59.415 58.200 -0.021 0.000 0.974 146 S CB -0.509 62.677 63.200 -0.022 0.000 0.800 146 S HN 0.966 nan 8.310 nan 0.000 0.484 147 E N 1.422 121.623 120.200 0.002 0.000 2.038 147 E HA -0.151 4.199 4.350 -0.000 0.000 0.195 147 E C 1.950 178.555 176.600 0.008 0.000 1.000 147 E CA 1.144 57.547 56.400 0.005 0.000 0.803 147 E CB -0.320 29.377 29.700 -0.004 0.000 0.750 147 E HN 0.252 nan 8.360 nan 0.000 0.448 148 L N 0.655 121.864 121.223 -0.024 0.000 2.056 148 L HA -0.126 4.214 4.340 -0.000 0.000 0.207 148 L C 2.305 179.234 176.870 0.098 0.000 1.078 148 L CA 1.829 56.643 54.840 -0.044 0.000 0.749 148 L CB -0.738 41.233 42.059 -0.147 0.000 0.901 148 L HN 0.263 nan 8.230 nan 0.000 0.433 149 K N -0.437 120.035 120.400 0.121 0.000 2.097 149 K HA -0.181 4.139 4.320 -0.000 0.000 0.205 149 K C 1.830 178.609 176.600 0.299 0.000 1.050 149 K CA 1.012 57.457 56.287 0.263 0.000 0.938 149 K CB -0.003 32.545 32.500 0.080 0.000 0.718 149 K HN 0.365 nan 8.250 nan 0.000 0.442 150 E N 0.663 120.955 120.200 0.154 0.000 2.208 150 E HA -0.127 4.223 4.350 -0.000 0.000 0.193 150 E C 1.675 178.364 176.600 0.149 0.000 0.988 150 E CA 0.595 57.075 56.400 0.133 0.000 0.828 150 E CB 0.038 29.779 29.700 0.068 0.000 0.763 150 E HN 0.275 nan 8.360 nan 0.000 0.478 151 N N -0.195 118.598 118.700 0.155 0.000 2.171 151 N HA -0.138 4.602 4.740 -0.000 0.000 0.184 151 N C 1.605 177.256 175.510 0.236 0.000 1.021 151 N CA 0.653 53.792 53.050 0.147 0.000 0.854 151 N CB -0.049 38.492 38.487 0.091 0.000 0.994 151 N HN 0.093 nan 8.380 nan 0.000 0.426 152 F N 0.796 120.834 119.950 0.147 0.000 2.186 152 F HA 0.033 4.560 4.527 -0.000 0.000 0.299 152 F C 1.685 177.623 175.800 0.230 0.000 1.090 152 F CA 0.984 59.105 58.000 0.202 0.000 1.307 152 F CB -0.015 39.096 39.000 0.185 0.000 1.019 152 F HN 0.041 nan 8.300 nan 0.000 0.489 153 I N 0.325 120.935 120.570 0.066 0.000 2.252 153 I HA -0.244 3.926 4.170 -0.000 0.000 0.245 153 I C 2.667 178.758 176.117 -0.043 0.000 1.102 153 I CA 1.267 62.536 61.300 -0.052 0.000 1.385 153 I CB -0.556 37.531 38.000 0.145 0.000 1.064 153 I HN 0.112 nan 8.210 nan 0.000 0.414 154 R N 0.674 121.204 120.500 0.051 0.000 2.081 154 R HA -0.233 4.107 4.340 -0.000 0.000 0.235 154 R C 2.437 178.783 176.300 0.076 0.000 1.131 154 R CA 1.777 57.913 56.100 0.061 0.000 0.960 154 R CB -0.359 29.996 30.300 0.091 0.000 0.856 154 R HN 0.215 nan 8.270 nan 0.000 0.436 155 F N 1.211 121.132 119.950 -0.048 0.000 2.084 155 F HA -0.119 4.408 4.527 -0.000 0.000 0.296 155 F C 2.261 178.019 175.800 -0.069 0.000 1.111 155 F CA 1.835 59.811 58.000 -0.039 0.000 1.224 155 F CB -0.566 38.441 39.000 0.011 0.000 0.991 155 F HN -0.040 nan 8.300 nan 0.000 0.471 156 S N 0.370 115.918 115.700 -0.253 0.000 2.387 156 S HA -0.240 4.230 4.470 -0.000 0.000 0.230 156 S C 1.945 176.417 174.600 -0.213 0.000 1.035 156 S CA 1.667 59.676 58.200 -0.317 0.000 1.014 156 S CB -0.393 62.544 63.200 -0.439 0.000 0.836 156 S HN 0.405 nan 8.310 nan 0.000 0.466 157 K N 1.293 121.599 120.400 -0.157 0.000 2.103 157 K HA -0.028 4.292 4.320 -0.000 0.000 0.204 157 K C 2.503 179.035 176.600 -0.113 0.000 1.052 157 K CA 1.343 57.573 56.287 -0.096 0.000 0.945 157 K CB -0.265 32.205 32.500 -0.051 0.000 0.722 157 K HN 0.487 nan 8.250 nan 0.000 0.443 158 S N 0.994 116.604 115.700 -0.150 0.000 2.469 158 S HA -0.062 4.408 4.470 -0.000 0.000 0.238 158 S C 1.620 176.088 174.600 -0.220 0.000 0.998 158 S CA 0.767 58.877 58.200 -0.150 0.000 0.957 158 S CB -0.293 62.838 63.200 -0.115 0.000 0.764 158 S HN 0.219 nan 8.310 nan 0.000 0.514 159 L N 0.632 121.684 121.223 -0.285 0.000 2.628 159 L HA 0.373 4.713 4.340 -0.000 0.000 0.229 159 L C 1.768 178.558 176.870 -0.132 0.000 1.137 159 L CA 0.312 54.989 54.840 -0.272 0.000 0.909 159 L CB -0.536 41.340 42.059 -0.304 0.000 1.137 159 L HN 0.588 nan 8.230 nan 0.000 0.470 160 G N 0.544 109.292 108.800 -0.087 0.000 2.175 160 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.244 160 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.244 160 G C 0.148 175.050 174.900 0.003 0.000 0.982 160 G CA -0.347 44.731 45.100 -0.036 0.000 0.641 160 G HN 0.210 nan 8.290 nan 0.000 0.527 161 L N 2.621 123.853 121.223 0.014 0.000 2.305 161 L HA 0.440 4.780 4.340 -0.000 0.000 0.281 161 L C -1.345 175.520 176.870 -0.008 0.000 1.085 161 L CA -1.953 52.880 54.840 -0.011 0.000 0.813 161 L CB 1.231 43.283 42.059 -0.011 0.000 1.157 161 L HN 0.024 nan 8.230 nan 0.000 0.436 162 P HA 0.129 nan 4.420 nan 0.000 0.281 162 P C 0.024 177.373 177.300 0.081 0.000 1.264 162 P CA -0.525 62.611 63.100 0.059 0.000 0.824 162 P CB 1.177 32.931 31.700 0.090 0.000 1.092 163 E N 0.585 120.823 120.200 0.062 0.000 2.233 163 E HA -0.229 4.121 4.350 -0.000 0.000 0.199 163 E C 1.544 178.185 176.600 0.068 0.000 1.004 163 E CA 1.090 57.530 56.400 0.068 0.000 0.819 163 E CB -0.382 29.358 29.700 0.067 0.000 0.738 163 E HN 0.553 nan 8.360 nan 0.000 0.478 164 N N 0.030 118.770 118.700 0.066 0.000 2.453 164 N HA -0.136 4.604 4.740 -0.000 0.000 0.183 164 N C 0.913 176.354 175.510 -0.115 0.000 1.041 164 N CA 0.536 53.582 53.050 -0.006 0.000 0.900 164 N CB 0.115 38.601 38.487 -0.003 0.000 0.961 164 N HN 0.275 nan 8.380 nan 0.000 0.443 165 H N -0.494 118.561 119.070 -0.024 0.000 2.505 165 H HA 0.261 4.817 4.556 -0.000 0.000 0.286 165 H C -0.367 174.921 175.328 -0.068 0.000 1.072 165 H CA 0.007 56.023 56.048 -0.053 0.000 1.141 165 H CB 0.758 30.475 29.762 -0.076 0.000 1.550 165 H HN 0.148 nan 8.280 nan 0.000 0.547 166 I N 1.601 122.186 120.570 0.025 0.000 2.418 166 I HA 0.235 4.405 4.170 -0.000 0.000 0.287 166 I C -0.261 175.834 176.117 -0.037 0.000 1.008 166 I CA -0.853 60.430 61.300 -0.029 0.000 1.104 166 I CB 2.495 40.477 38.000 -0.030 0.000 1.264 166 I HN -0.162 nan 8.210 nan 0.000 0.438 167 V N 6.050 125.878 119.914 -0.142 0.000 3.102 167 V HA 0.637 4.757 4.120 -0.000 0.000 0.312 167 V C -1.838 174.003 176.094 -0.422 0.000 1.135 167 V CA -0.500 61.734 62.300 -0.110 0.000 1.022 167 V CB 2.610 34.428 31.823 -0.007 0.000 1.056 167 V HN 0.495 nan 8.190 nan 0.000 0.436 168 F N 2.968 122.982 119.950 0.106 0.000 2.646 168 F HA 0.598 5.125 4.527 -0.000 0.000 0.364 168 F C -2.317 173.518 175.800 0.057 0.000 1.137 168 F CA -2.039 56.008 58.000 0.078 0.000 1.085 168 F CB 1.384 40.428 39.000 0.074 0.000 1.331 168 F HN 0.353 nan 8.300 nan 0.000 0.472 169 P HA -0.077 nan 4.420 nan 0.000 0.261 169 P C -0.297 177.077 177.300 0.123 0.000 1.173 169 P CA 0.087 63.264 63.100 0.128 0.000 0.760 169 P CB 0.796 32.562 31.700 0.111 0.000 0.783 170 V N 6.276 126.253 119.914 0.105 0.000 2.508 170 V HA 0.231 4.351 4.120 -0.000 0.000 0.281 170 V C -2.149 173.977 176.094 0.054 0.000 1.041 170 V CA -2.196 60.150 62.300 0.077 0.000 1.016 170 V CB 0.342 32.205 31.823 0.068 0.000 0.984 170 V HN 0.474 nan 8.190 nan 0.000 0.478 171 P HA 0.225 nan 4.420 nan 0.000 0.264 171 P C -0.372 176.921 177.300 -0.011 0.000 1.183 171 P CA 0.537 63.620 63.100 -0.027 0.000 0.763 171 P CB 0.253 31.917 31.700 -0.059 0.000 0.807 172 I N -0.878 119.680 120.570 -0.021 0.000 3.343 172 I HA 0.533 4.703 4.170 -0.000 0.000 0.315 172 I C -0.426 175.663 176.117 -0.047 0.000 1.153 172 I CA -0.815 60.483 61.300 -0.003 0.000 0.952 172 I CB 2.395 40.431 38.000 0.059 0.000 1.287 172 I HN -0.034 nan 8.210 nan 0.000 0.472 173 D N -0.562 119.802 120.400 -0.060 0.000 2.479 173 D HA 0.101 4.741 4.640 -0.000 0.000 0.216 173 D C -0.415 175.817 176.300 -0.114 0.000 1.110 173 D CA 0.143 54.098 54.000 -0.076 0.000 0.841 173 D CB 0.346 41.105 40.800 -0.069 0.000 1.040 173 D HN 0.442 nan 8.370 nan 0.000 0.505 174 Q N -0.210 119.465 119.800 -0.209 0.000 2.313 174 Q HA 0.256 4.596 4.340 -0.000 0.000 0.266 174 Q C 0.866 176.715 176.000 -0.252 0.000 0.989 174 Q CA -0.042 55.523 55.803 -0.398 0.000 0.890 174 Q CB 0.713 28.824 28.738 -1.046 0.000 1.200 174 Q HN 0.196 nan 8.270 nan 0.000 0.396 175 c N 0.342 118.825 118.600 -0.195 0.000 5.816 175 c HA -0.256 4.314 4.570 -0.000 0.000 0.323 175 c C 1.420 175.499 174.090 -0.019 0.000 2.386 175 c CA 1.165 57.440 56.329 -0.091 0.000 2.153 175 c CB -2.486 39.964 42.510 -0.099 0.000 3.164 175 c HN 0.979 nan 8.230 nan 0.000 0.303 176 I N -2.103 118.483 120.570 0.027 0.000 3.928 176 I HA 0.348 4.518 4.170 -0.000 0.000 0.335 176 I C 0.308 176.528 176.117 0.172 0.000 1.325 176 I CA 0.211 61.584 61.300 0.122 0.000 1.107 176 I CB -0.182 37.962 38.000 0.240 0.000 1.014 176 I HN 0.220 nan 8.210 nan 0.000 0.400 177 D N 0.000 120.454 120.400 0.089 0.000 6.856 177 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 177 D CA 0.000 54.053 54.000 0.088 0.000 0.868 177 D CB 0.000 40.827 40.800 0.045 0.000 0.688 177 D HN 0.000 nan 8.370 nan 0.000 0.683