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 3ecf_1_A DATA FIRST_RESID 2 DATA SEQUENCE ATEKYHEILK KYFLSFETGD FSQVQFSCNL EFLSPISGNT LKGTEEVIPF DATA SEQUENCE LKGVTTRVAE VNIXSTTVEY PRASGVWQXR TTKGTLYTLH NFFRLDEEGI DATA SEQUENCE VYVWPXFDPK AVXENPDALI QWLTGKDY 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.573 177.584 -0.019 0.000 1.274 2 A CA 0.000 51.987 52.037 -0.083 0.000 0.836 2 A CB 0.000 18.947 19.000 -0.088 0.000 0.831 3 T N 0.479 115.087 114.554 0.090 0.000 2.699 3 T HA -0.175 4.175 4.350 0.000 0.000 0.268 3 T C 1.739 176.585 174.700 0.244 0.000 1.036 3 T CA 2.406 64.633 62.100 0.212 0.000 1.147 3 T CB -0.120 68.859 68.868 0.184 0.000 0.862 3 T HN 0.834 nan 8.240 nan 0.000 0.446 4 E N 1.530 121.814 120.200 0.140 0.000 2.153 4 E HA -0.111 4.239 4.350 0.000 0.000 0.194 4 E C 2.346 178.964 176.600 0.030 0.000 0.988 4 E CA 1.974 58.441 56.400 0.112 0.000 0.811 4 E CB -0.438 29.270 29.700 0.013 0.000 0.746 4 E HN 0.529 nan 8.360 nan 0.000 0.466 5 K N -0.043 120.293 120.400 -0.107 0.000 2.074 5 K HA -0.205 4.115 4.320 0.000 0.000 0.209 5 K C 2.184 178.584 176.600 -0.333 0.000 1.048 5 K CA 1.894 58.014 56.287 -0.280 0.000 0.926 5 K CB -1.384 30.836 32.500 -0.466 0.000 0.713 5 K HN 0.368 nan 8.250 nan 0.000 0.444 6 Y N 0.388 120.650 120.300 -0.063 0.000 2.263 6 Y HA -0.081 4.469 4.550 0.000 0.000 0.292 6 Y C 2.641 178.417 175.900 -0.207 0.000 1.130 6 Y CA 1.038 59.051 58.100 -0.145 0.000 1.179 6 Y CB -0.298 38.083 38.460 -0.132 0.000 0.998 6 Y HN 0.438 nan 8.280 nan 0.000 0.532 7 H N -0.153 118.930 119.070 0.020 0.000 2.319 7 H HA -0.200 4.357 4.556 0.000 0.000 0.299 7 H C 2.122 177.399 175.328 -0.086 0.000 1.092 7 H CA 1.862 57.891 56.048 -0.032 0.000 1.302 7 H CB -0.171 29.590 29.762 -0.001 0.000 1.373 7 H HN 0.484 nan 8.280 nan 0.000 0.497 8 E N 0.781 120.999 120.200 0.029 0.000 2.110 8 E HA -0.129 4.222 4.350 0.000 0.000 0.193 8 E C 2.327 178.854 176.600 -0.122 0.000 0.988 8 E CA 0.755 57.127 56.400 -0.047 0.000 0.804 8 E CB -0.025 29.636 29.700 -0.065 0.000 0.745 8 E HN 0.376 nan 8.360 nan 0.000 0.458 9 I N 0.929 121.397 120.570 -0.169 0.000 2.179 9 I HA -0.292 3.878 4.170 0.000 0.000 0.242 9 I C 2.399 178.311 176.117 -0.342 0.000 1.088 9 I CA 0.736 61.897 61.300 -0.233 0.000 1.357 9 I CB -0.213 37.662 38.000 -0.208 0.000 1.051 9 I HN 0.254 nan 8.210 nan 0.000 0.409 10 L N 0.614 121.565 121.223 -0.453 0.000 2.012 10 L HA -0.253 4.087 4.340 0.000 0.000 0.210 10 L C 2.590 179.069 176.870 -0.651 0.000 1.073 10 L CA 1.910 56.282 54.840 -0.779 0.000 0.748 10 L CB -0.891 40.756 42.059 -0.686 0.000 0.891 10 L HN 0.298 nan 8.230 nan 0.000 0.431 11 K N 0.169 120.414 120.400 -0.259 0.000 2.057 11 K HA -0.198 4.122 4.320 0.000 0.000 0.207 11 K C 2.111 178.671 176.600 -0.068 0.000 1.049 11 K CA 1.324 57.581 56.287 -0.049 0.000 0.931 11 K CB -0.085 32.438 32.500 0.039 0.000 0.714 11 K HN 0.301 nan 8.250 nan 0.000 0.440 12 K N -0.094 120.232 120.400 -0.124 0.000 2.097 12 K HA -0.184 4.136 4.320 0.000 0.000 0.206 12 K C 2.075 178.600 176.600 -0.125 0.000 1.049 12 K CA 1.301 57.518 56.287 -0.117 0.000 0.933 12 K CB -0.235 32.184 32.500 -0.135 0.000 0.717 12 K HN 0.143 nan 8.250 nan 0.000 0.442 13 Y N 0.773 120.895 120.300 -0.296 0.000 2.097 13 Y HA -0.278 4.272 4.550 0.000 0.000 0.282 13 Y C 1.804 177.736 175.900 0.054 0.000 1.152 13 Y CA 1.624 59.623 58.100 -0.168 0.000 1.136 13 Y CB -0.253 38.005 38.460 -0.338 0.000 0.975 13 Y HN -0.091 nan 8.280 nan 0.000 0.498 14 F N -0.175 119.772 119.950 -0.005 0.000 2.134 14 F HA -0.189 4.338 4.527 0.000 0.000 0.299 14 F C 2.284 178.137 175.800 0.088 0.000 1.097 14 F CA 1.181 59.065 58.000 -0.194 0.000 1.264 14 F CB -1.321 37.461 39.000 -0.364 0.000 1.001 14 F HN 0.040 nan 8.300 nan 0.000 0.479 15 L N -0.863 120.476 121.223 0.193 0.000 2.191 15 L HA -0.187 4.153 4.340 0.000 0.000 0.212 15 L C 2.350 179.199 176.870 -0.036 0.000 1.103 15 L CA 0.936 55.839 54.840 0.105 0.000 0.769 15 L CB -0.825 41.261 42.059 0.046 0.000 0.908 15 L HN 0.066 nan 8.230 nan 0.000 0.438 16 S N -0.234 115.310 115.700 -0.260 0.000 2.419 16 S HA -0.146 4.324 4.470 0.000 0.000 0.235 16 S C 1.647 175.785 174.600 -0.770 0.000 1.019 16 S CA 1.287 59.029 58.200 -0.763 0.000 0.982 16 S CB -0.333 61.930 63.200 -1.562 0.000 0.789 16 S HN 0.309 nan 8.310 nan 0.000 0.490 17 F N 1.395 121.190 119.950 -0.259 0.000 2.407 17 F HA 0.043 4.570 4.527 0.001 0.000 0.299 17 F C 2.347 178.190 175.800 0.071 0.000 1.097 17 F CA 0.643 58.676 58.000 0.056 0.000 1.422 17 F CB -0.187 39.021 39.000 0.347 0.000 1.067 17 F HN 0.229 nan 8.300 nan 0.000 0.539 18 E N -0.270 120.041 120.200 0.186 0.000 2.140 18 E HA -0.121 4.229 4.350 0.000 0.000 0.191 18 E C 2.233 178.862 176.600 0.047 0.000 0.973 18 E CA 1.456 57.937 56.400 0.134 0.000 0.829 18 E CB 0.074 29.852 29.700 0.129 0.000 0.781 18 E HN 0.387 nan 8.360 nan 0.000 0.466 19 T N -3.720 110.814 114.554 -0.033 0.000 2.976 19 T HA 0.184 4.534 4.350 0.000 0.000 0.257 19 T C 1.633 176.286 174.700 -0.078 0.000 1.051 19 T CA 0.831 62.896 62.100 -0.059 0.000 1.141 19 T CB 0.438 69.249 68.868 -0.094 0.000 0.881 19 T HN 0.281 nan 8.240 nan 0.000 0.461 20 G N 1.383 110.087 108.800 -0.160 0.000 2.176 20 G HA2 -0.213 3.747 3.960 0.000 0.000 0.253 20 G HA3 -0.213 3.747 3.960 0.000 0.000 0.253 20 G C -0.213 174.629 174.900 -0.096 0.000 0.979 20 G CA 0.168 45.204 45.100 -0.105 0.000 0.641 20 G HN 0.838 nan 8.290 nan 0.000 0.530 21 D N -0.496 119.784 120.400 -0.200 0.000 2.329 21 D HA 0.606 5.246 4.640 0.000 0.000 0.232 21 D C 0.628 176.778 176.300 -0.250 0.000 1.088 21 D CA -0.940 52.997 54.000 -0.104 0.000 0.835 21 D CB 0.140 40.896 40.800 -0.074 0.000 1.078 21 D HN -0.005 nan 8.370 nan 0.000 0.495 22 F N 1.550 121.470 119.950 -0.049 0.000 2.693 22 F HA 0.046 4.573 4.527 0.000 0.000 0.303 22 F C 2.442 178.282 175.800 0.067 0.000 1.097 22 F CA -0.013 57.991 58.000 0.006 0.000 1.330 22 F CB 0.110 39.145 39.000 0.058 0.000 1.067 22 F HN 0.399 nan 8.300 nan 0.000 0.565 23 S N -0.676 115.108 115.700 0.140 0.000 2.442 23 S HA -0.180 4.290 4.470 0.000 0.000 0.236 23 S C 1.691 176.319 174.600 0.046 0.000 1.007 23 S CA 0.835 59.097 58.200 0.102 0.000 0.965 23 S CB -0.223 63.012 63.200 0.058 0.000 0.773 23 S HN 0.332 nan 8.310 nan 0.000 0.504 24 Q N 0.926 120.721 119.800 -0.008 0.000 2.451 24 Q HA 0.286 4.626 4.340 0.000 0.000 0.206 24 Q C 0.240 176.187 176.000 -0.089 0.000 0.947 24 Q CA 0.132 55.906 55.803 -0.049 0.000 0.937 24 Q CB -0.246 28.449 28.738 -0.071 0.000 1.025 24 Q HN 0.489 nan 8.270 nan 0.000 0.511 25 V N 2.460 122.311 119.914 -0.106 0.000 2.530 25 V HA 0.061 4.181 4.120 0.000 0.000 0.282 25 V C 0.484 176.366 176.094 -0.353 0.000 1.048 25 V CA -0.246 61.876 62.300 -0.296 0.000 0.997 25 V CB 1.113 32.643 31.823 -0.489 0.000 0.987 25 V HN 0.151 nan 8.190 nan 0.000 0.477 26 Q N 4.113 123.715 119.800 -0.331 0.000 2.361 26 Q HA 0.407 4.748 4.340 0.000 0.000 0.250 26 Q C -1.285 174.581 176.000 -0.224 0.000 1.023 26 Q CA 0.058 55.749 55.803 -0.188 0.000 0.915 26 Q CB 0.629 29.295 28.738 -0.119 0.000 1.238 26 Q HN 0.596 nan 8.270 nan 0.000 0.451 27 F N 0.266 120.265 119.950 0.081 0.000 2.480 27 F HA 0.271 4.798 4.527 0.000 0.000 0.329 27 F C 0.746 176.594 175.800 0.080 0.000 1.091 27 F CA -0.770 57.286 58.000 0.094 0.000 0.972 27 F CB 1.857 40.921 39.000 0.107 0.000 1.150 27 F HN 0.294 nan 8.300 nan 0.000 0.467 28 S N 0.606 116.491 115.700 0.309 0.000 2.585 28 S HA 0.075 4.545 4.470 0.000 0.000 0.273 28 S C 0.996 175.691 174.600 0.159 0.000 1.339 28 S CA -0.636 57.681 58.200 0.195 0.000 1.028 28 S CB 0.554 63.854 63.200 0.167 0.000 0.906 28 S HN 0.839 nan 8.310 nan 0.000 0.528 29 C N 3.048 122.414 119.300 0.111 0.000 2.437 29 C HA 0.075 4.535 4.460 0.000 0.000 0.283 29 C C 1.748 176.777 174.990 0.064 0.000 1.424 29 C CA 0.040 59.104 59.018 0.077 0.000 1.782 29 C CB -1.467 26.309 27.740 0.059 0.000 1.833 29 C HN 0.759 nan 8.230 nan 0.000 0.532 30 N N 1.000 119.747 118.700 0.078 0.000 2.276 30 N HA 0.133 4.873 4.740 0.000 0.000 0.212 30 N C -0.016 175.550 175.510 0.095 0.000 1.127 30 N CA -0.082 53.011 53.050 0.071 0.000 0.834 30 N CB -0.094 38.432 38.487 0.065 0.000 1.014 30 N HN 0.386 nan 8.380 nan 0.000 0.491 31 L N 1.704 122.990 121.223 0.105 0.000 2.578 31 L HA -0.035 4.305 4.340 0.000 0.000 0.279 31 L C 0.214 177.153 176.870 0.115 0.000 1.227 31 L CA 0.736 55.653 54.840 0.128 0.000 0.900 31 L CB 0.213 42.315 42.059 0.071 0.000 1.144 31 L HN 0.108 nan 8.230 nan 0.000 0.496 32 E N 4.325 124.632 120.200 0.179 0.000 2.317 32 E HA 0.403 4.753 4.350 0.000 0.000 0.270 32 E C -1.715 174.942 176.600 0.095 0.000 0.885 32 E CA -0.662 55.840 56.400 0.170 0.000 0.760 32 E CB 2.425 32.278 29.700 0.255 0.000 1.227 32 E HN 0.484 nan 8.360 nan 0.000 0.434 33 F N 2.561 122.434 119.950 -0.128 0.000 2.539 33 F HA 0.341 4.868 4.527 0.001 0.000 0.318 33 F C -1.560 174.094 175.800 -0.244 0.000 1.135 33 F CA -1.096 56.783 58.000 -0.201 0.000 0.915 33 F CB 1.052 40.005 39.000 -0.077 0.000 1.176 33 F HN 0.277 nan 8.300 nan 0.000 0.440 34 L N 6.054 126.830 121.223 -0.746 0.000 2.270 34 L HA 0.415 4.755 4.340 0.000 0.000 0.286 34 L C -0.146 176.487 176.870 -0.396 0.000 1.059 34 L CA 0.125 54.640 54.840 -0.541 0.000 0.839 34 L CB 0.290 41.854 42.059 -0.826 0.000 1.221 34 L HN 0.579 nan 8.230 nan 0.000 0.431 35 S N 5.792 121.456 115.700 -0.060 0.000 2.565 35 S HA 0.414 4.884 4.470 0.000 0.000 0.274 35 S C -1.493 173.148 174.600 0.070 0.000 1.309 35 S CA -0.995 57.276 58.200 0.118 0.000 1.043 35 S CB 0.996 64.117 63.200 -0.132 0.000 0.939 35 S HN 0.603 nan 8.310 nan 0.000 0.504 36 P HA -0.004 nan 4.420 nan 0.000 0.222 36 P C 0.725 178.063 177.300 0.064 0.000 1.147 36 P CA 0.905 64.097 63.100 0.154 0.000 0.790 36 P CB -0.166 31.664 31.700 0.217 0.000 0.780 37 I N -6.023 114.565 120.570 0.030 0.000 3.914 37 I HA 0.388 4.558 4.170 0.000 0.000 0.333 37 I C 0.165 176.248 176.117 -0.056 0.000 1.449 37 I CA -0.251 61.044 61.300 -0.007 0.000 1.135 37 I CB 0.292 38.306 38.000 0.022 0.000 1.073 37 I HN -0.245 nan 8.210 nan 0.000 0.401 38 S N -0.208 115.450 115.700 -0.070 0.000 2.535 38 S HA 0.580 5.051 4.470 0.000 0.000 0.272 38 S C 0.690 175.241 174.600 -0.081 0.000 1.149 38 S CA -0.076 58.075 58.200 -0.082 0.000 0.888 38 S CB 1.535 64.666 63.200 -0.116 0.000 1.110 38 S HN 0.330 nan 8.310 nan 0.000 0.463 39 G N 2.641 111.398 108.800 -0.071 0.000 2.421 39 G HA2 0.019 3.980 3.960 0.000 0.000 0.217 39 G HA3 0.019 3.980 3.960 0.000 0.000 0.217 39 G C 0.309 175.154 174.900 -0.091 0.000 1.143 39 G CA 0.268 45.322 45.100 -0.078 0.000 0.784 39 G HN 0.644 nan 8.290 nan 0.000 0.541 40 N N 1.289 119.940 118.700 -0.080 0.000 2.479 40 N HA 0.263 5.003 4.740 0.000 0.000 0.285 40 N C 0.263 175.727 175.510 -0.077 0.000 1.075 40 N CA -0.026 52.980 53.050 -0.073 0.000 0.967 40 N CB 1.361 39.813 38.487 -0.059 0.000 1.137 40 N HN 0.211 nan 8.380 nan 0.000 0.472 41 T N -0.665 113.852 114.554 -0.061 0.000 2.926 41 T HA 0.276 4.626 4.350 0.000 0.000 0.307 41 T C 0.749 175.434 174.700 -0.025 0.000 1.059 41 T CA -0.571 61.506 62.100 -0.039 0.000 1.122 41 T CB 0.345 69.219 68.868 0.010 0.000 0.972 41 T HN 0.231 nan 8.240 nan 0.000 0.545 42 L N 2.062 123.285 121.223 -0.001 0.000 2.397 42 L HA 0.372 4.712 4.340 0.000 0.000 0.271 42 L C 0.770 177.641 176.870 0.002 0.000 1.148 42 L CA -0.331 54.489 54.840 -0.034 0.000 0.825 42 L CB 0.453 42.458 42.059 -0.090 0.000 1.117 42 L HN 0.657 nan 8.230 nan 0.000 0.456 43 K N 2.393 122.779 120.400 -0.023 0.000 2.450 43 K HA 0.616 4.936 4.320 0.000 0.000 0.257 43 K C -0.039 176.543 176.600 -0.029 0.000 0.953 43 K CA -0.423 55.859 56.287 -0.008 0.000 0.844 43 K CB 1.887 34.383 32.500 -0.005 0.000 1.103 43 K HN 0.817 nan 8.250 nan 0.000 0.429 44 G N 1.085 109.869 108.800 -0.027 0.000 2.758 44 G HA2 -0.288 3.672 3.960 0.000 0.000 0.686 44 G HA3 -0.288 3.672 3.960 0.000 0.000 0.686 44 G C 0.765 175.591 174.900 -0.124 0.000 1.389 44 G CA -0.271 44.798 45.100 -0.052 0.000 0.845 44 G HN 0.614 nan 8.290 nan 0.000 0.572 45 T N -1.753 112.704 114.554 -0.162 0.000 2.803 45 T HA -0.110 4.240 4.350 0.000 0.000 0.269 45 T C 1.841 176.429 174.700 -0.187 0.000 1.052 45 T CA 2.335 64.277 62.100 -0.262 0.000 1.136 45 T CB -0.270 68.463 68.868 -0.226 0.000 0.864 45 T HN 0.769 nan 8.240 nan 0.000 0.467 46 E N 1.703 121.834 120.200 -0.115 0.000 2.118 46 E HA -0.099 4.251 4.350 0.000 0.000 0.195 46 E C 2.245 178.787 176.600 -0.098 0.000 0.992 46 E CA 1.486 57.834 56.400 -0.088 0.000 0.804 46 E CB -0.252 29.414 29.700 -0.057 0.000 0.741 46 E HN 0.716 nan 8.360 nan 0.000 0.458 47 E N -0.162 119.974 120.200 -0.107 0.000 2.166 47 E HA 0.013 4.363 4.350 0.000 0.000 0.192 47 E C 2.019 178.531 176.600 -0.146 0.000 0.967 47 E CA 0.430 56.766 56.400 -0.107 0.000 0.840 47 E CB 0.329 29.974 29.700 -0.092 0.000 0.795 47 E HN 0.045 nan 8.360 nan 0.000 0.470 48 V N 1.918 121.711 119.914 -0.200 0.000 2.283 48 V HA -0.214 3.906 4.120 0.000 0.000 0.243 48 V C 2.246 178.132 176.094 -0.346 0.000 1.039 48 V CA 1.109 63.232 62.300 -0.294 0.000 1.016 48 V CB -0.287 31.337 31.823 -0.331 0.000 0.650 48 V HN 0.262 nan 8.190 nan 0.000 0.449 49 I N 0.269 120.614 120.570 -0.375 0.000 2.179 49 I HA -0.120 4.050 4.170 0.000 0.000 0.242 49 I C 0.126 176.030 176.117 -0.355 0.000 1.088 49 I CA 1.790 62.817 61.300 -0.454 0.000 1.357 49 I CB -2.734 35.062 38.000 -0.339 0.000 1.051 49 I HN 0.328 nan 8.210 nan 0.000 0.409 50 P HA -0.215 nan 4.420 nan 0.000 0.216 50 P C 1.970 179.186 177.300 -0.141 0.000 1.150 50 P CA 1.399 64.413 63.100 -0.143 0.000 0.843 50 P CB -0.211 31.438 31.700 -0.084 0.000 0.787 51 F N 0.280 120.063 119.950 -0.278 0.000 2.075 51 F HA -0.150 4.377 4.527 0.000 0.000 0.297 51 F C 1.963 177.585 175.800 -0.297 0.000 1.113 51 F CA 1.495 59.331 58.000 -0.274 0.000 1.218 51 F CB -1.043 37.770 39.000 -0.312 0.000 0.984 51 F HN -0.266 nan 8.300 nan 0.000 0.472 52 L N 0.147 121.022 121.223 -0.580 0.000 2.046 52 L HA -0.233 4.107 4.340 0.000 0.000 0.208 52 L C 2.458 179.032 176.870 -0.493 0.000 1.077 52 L CA 1.650 56.094 54.840 -0.659 0.000 0.747 52 L CB -0.826 40.657 42.059 -0.961 0.000 0.896 52 L HN 0.094 nan 8.230 nan 0.000 0.432 53 K N 0.171 120.319 120.400 -0.419 0.000 2.103 53 K HA -0.147 4.173 4.320 0.000 0.000 0.207 53 K C 2.146 178.652 176.600 -0.156 0.000 1.048 53 K CA 1.370 57.560 56.287 -0.162 0.000 0.930 53 K CB -0.504 31.927 32.500 -0.115 0.000 0.716 53 K HN 0.418 nan 8.250 nan 0.000 0.444 54 G N 0.617 109.272 108.800 -0.242 0.000 2.418 54 G HA2 -0.207 3.753 3.960 0.000 0.000 0.217 54 G HA3 -0.207 3.753 3.960 0.000 0.000 0.217 54 G C 1.544 176.263 174.900 -0.303 0.000 1.158 54 G CA 0.712 45.671 45.100 -0.236 0.000 0.771 54 G HN 0.108 nan 8.290 nan 0.000 0.545 55 V N 1.816 121.462 119.914 -0.448 0.000 2.407 55 V HA -0.186 3.934 4.120 0.000 0.000 0.248 55 V C 3.315 179.316 176.094 -0.155 0.000 1.055 55 V CA 2.352 64.370 62.300 -0.471 0.000 1.049 55 V CB -0.984 30.478 31.823 -0.601 0.000 0.662 55 V HN 0.666 nan 8.190 nan 0.000 0.455 56 T N -1.214 113.344 114.554 0.007 0.000 2.977 56 T HA -0.195 4.156 4.350 0.000 0.000 0.271 56 T C 1.802 176.558 174.700 0.094 0.000 1.105 56 T CA 1.776 63.967 62.100 0.152 0.000 1.116 56 T CB -0.742 68.210 68.868 0.139 0.000 0.878 56 T HN 0.652 nan 8.240 nan 0.000 0.509 57 T N -0.101 114.461 114.554 0.013 0.000 2.962 57 T HA 0.044 4.395 4.350 0.000 0.000 0.270 57 T C 1.736 176.473 174.700 0.061 0.000 1.088 57 T CA 0.339 62.454 62.100 0.025 0.000 1.127 57 T CB -0.355 68.506 68.868 -0.011 0.000 0.883 57 T HN 0.498 nan 8.240 nan 0.000 0.493 58 R N 0.542 121.065 120.500 0.039 0.000 2.552 58 R HA 0.452 4.792 4.340 0.000 0.000 0.314 58 R C -0.804 175.736 176.300 0.400 0.000 1.041 58 R CA -0.227 55.953 56.100 0.134 0.000 1.076 58 R CB 0.867 31.022 30.300 -0.242 0.000 1.290 58 R HN 0.264 nan 8.270 nan 0.000 0.563 59 V N 0.275 120.386 119.914 0.328 0.000 2.513 59 V HA 0.496 4.616 4.120 0.000 0.000 0.299 59 V C 0.379 176.610 176.094 0.229 0.000 1.035 59 V CA -0.351 62.160 62.300 0.352 0.000 0.889 59 V CB 1.616 33.680 31.823 0.401 0.000 0.988 59 V HN 0.275 nan 8.190 nan 0.000 0.440 60 A N 3.916 126.845 122.820 0.181 0.000 2.579 60 A HA 0.526 4.846 4.320 0.000 0.000 0.220 60 A C 0.453 178.105 177.584 0.112 0.000 2.352 60 A CA 0.015 52.127 52.037 0.125 0.000 1.183 60 A CB -0.195 18.859 19.000 0.090 0.000 1.311 60 A HN 0.706 nan 8.150 nan 0.000 0.534 61 E N -0.679 119.571 120.200 0.083 0.000 2.283 61 E HA 0.556 4.906 4.350 0.000 0.000 0.271 61 E C -1.195 175.464 176.600 0.100 0.000 1.031 61 E CA -0.146 56.300 56.400 0.077 0.000 0.868 61 E CB 1.808 31.532 29.700 0.040 0.000 1.094 61 E HN 0.165 nan 8.360 nan 0.000 0.401 62 V N 2.362 122.352 119.914 0.127 0.000 2.656 62 V HA 0.448 4.568 4.120 0.000 0.000 0.307 62 V C -0.927 175.253 176.094 0.144 0.000 1.051 62 V CA -0.903 61.506 62.300 0.181 0.000 0.893 62 V CB 1.939 33.950 31.823 0.313 0.000 0.999 62 V HN 0.618 nan 8.190 nan 0.000 0.426 63 N N 3.581 122.357 118.700 0.127 0.000 2.352 63 N HA 0.637 5.378 4.740 0.000 0.000 0.291 63 N C -0.981 174.604 175.510 0.125 0.000 1.040 63 N CA -0.429 52.679 53.050 0.098 0.000 0.864 63 N CB 1.353 39.864 38.487 0.040 0.000 1.440 63 N HN 0.592 nan 8.380 nan 0.000 0.483 67 T N -0.619 114.090 114.554 0.258 0.000 2.900 67 T HA 0.842 5.192 4.350 0.000 0.000 0.295 67 T C -0.844 174.022 174.700 0.278 0.000 1.044 67 T CA -0.684 61.591 62.100 0.292 0.000 0.995 67 T CB 1.842 70.903 68.868 0.321 0.000 1.072 67 T HN 0.840 nan 8.240 nan 0.000 0.473 68 T N 1.816 116.461 114.554 0.151 0.000 2.928 68 T HA 0.616 4.966 4.350 0.000 0.000 0.296 68 T C -1.013 173.657 174.700 -0.050 0.000 1.000 68 T CA -0.624 61.543 62.100 0.112 0.000 0.989 68 T CB 1.535 70.493 68.868 0.150 0.000 1.005 68 T HN 0.720 nan 8.240 nan 0.000 0.442 69 V N 2.846 122.699 119.914 -0.102 0.000 2.577 69 V HA 0.579 4.700 4.120 0.000 0.000 0.303 69 V C -0.300 175.784 176.094 -0.017 0.000 1.042 69 V CA -0.697 61.519 62.300 -0.139 0.000 0.872 69 V CB 1.924 33.585 31.823 -0.270 0.000 0.998 69 V HN 0.949 nan 8.190 nan 0.000 0.423 70 E N 3.735 123.920 120.200 -0.025 0.000 2.914 70 E HA 0.262 4.612 4.350 0.000 0.000 0.246 70 E C -1.228 175.368 176.600 -0.008 0.000 1.146 70 E CA -0.643 55.769 56.400 0.018 0.000 0.803 70 E CB 0.853 30.569 29.700 0.027 0.000 1.409 70 E HN 0.695 nan 8.360 nan 0.000 0.392 71 Y N 4.595 124.815 120.300 -0.133 0.000 2.895 71 Y HA -0.034 4.517 4.550 0.000 0.000 0.334 71 Y C -1.275 174.550 175.900 -0.125 0.000 1.261 71 Y CA -0.277 57.697 58.100 -0.209 0.000 1.560 71 Y CB 0.842 39.169 38.460 -0.221 0.000 1.253 71 Y HN 0.446 nan 8.280 nan 0.000 0.582 72 P HA 0.098 nan 4.420 nan 0.000 0.255 72 P C -0.693 176.272 177.300 -0.557 0.000 1.301 72 P CA 0.491 62.926 63.100 -1.109 0.000 0.817 72 P CB 0.310 31.470 31.700 -0.901 0.000 1.259 73 R N 0.288 120.591 120.500 -0.328 0.000 2.598 73 R HA 0.777 5.117 4.340 0.000 0.000 0.279 73 R C -0.261 175.901 176.300 -0.231 0.000 0.984 73 R CA -0.543 55.401 56.100 -0.260 0.000 0.999 73 R CB 1.828 32.070 30.300 -0.096 0.000 1.114 73 R HN 0.006 nan 8.270 nan 0.000 0.493 74 A N 0.555 123.227 122.820 -0.247 0.000 2.602 74 A HA 0.713 5.033 4.320 0.000 0.000 0.290 74 A C -1.302 176.287 177.584 0.008 0.000 1.114 74 A CA -0.678 51.289 52.037 -0.116 0.000 0.683 74 A CB 1.888 20.779 19.000 -0.182 0.000 1.281 74 A HN 0.731 nan 8.150 nan 0.000 0.416 75 S N -1.029 114.758 115.700 0.146 0.000 2.588 75 S HA 0.910 5.380 4.470 0.000 0.000 0.269 75 S C -0.423 174.414 174.600 0.396 0.000 1.157 75 S CA -0.188 58.169 58.200 0.263 0.000 0.824 75 S CB 1.339 64.624 63.200 0.141 0.000 1.126 75 S HN 2.409 nan 8.310 nan 0.000 0.464 76 G N -0.000 109.134 108.800 0.557 0.000 2.742 76 G HA2 0.582 4.542 3.960 0.000 0.000 0.296 76 G HA3 0.582 4.542 3.960 0.000 0.000 0.296 76 G C -1.786 173.436 174.900 0.536 0.000 1.436 76 G CA -0.658 44.794 45.100 0.587 0.000 0.928 76 G HN 1.006 nan 8.290 nan 0.000 0.520 77 V N 2.959 123.061 119.914 0.313 0.000 2.398 77 V HA 0.821 4.942 4.120 0.000 0.000 0.286 77 V C -0.283 175.899 176.094 0.147 0.000 1.026 77 V CA -0.423 61.990 62.300 0.189 0.000 0.868 77 V CB 0.762 32.584 31.823 -0.003 0.000 0.982 77 V HN 0.860 nan 8.190 nan 0.000 0.443 78 W N 3.792 124.919 121.300 -0.289 0.000 2.923 78 W HA 0.762 5.422 4.660 0.000 0.000 0.373 78 W C -1.578 174.791 176.519 -0.250 0.000 1.205 78 W CA -1.121 56.000 57.345 -0.373 0.000 1.180 78 W CB 1.471 30.434 29.460 -0.828 0.000 1.477 78 W HN 0.502 nan 8.180 nan 0.000 0.581 82 T N -0.112 114.357 114.554 -0.141 0.000 2.748 82 T HA 0.049 4.399 4.350 0.000 0.000 0.304 82 T C 1.484 176.266 174.700 0.137 0.000 1.041 82 T CA 0.333 62.445 62.100 0.020 0.000 1.033 82 T CB 1.123 69.942 68.868 -0.082 0.000 0.995 82 T HN 0.688 nan 8.240 nan 0.000 0.536 83 T N -1.606 113.123 114.554 0.292 0.000 3.051 83 T HA 0.036 4.386 4.350 0.000 0.000 0.269 83 T C 1.382 176.171 174.700 0.147 0.000 1.127 83 T CA 0.515 62.752 62.100 0.228 0.000 1.107 83 T CB -0.284 68.758 68.868 0.290 0.000 0.898 83 T HN 0.717 nan 8.240 nan 0.000 0.517 84 K N 0.546 121.021 120.400 0.124 0.000 2.379 84 K HA 0.343 4.663 4.320 0.000 0.000 0.194 84 K C 1.571 178.150 176.600 -0.034 0.000 1.031 84 K CA 0.439 56.723 56.287 -0.005 0.000 1.037 84 K CB 0.292 32.744 32.500 -0.080 0.000 0.824 84 K HN 0.501 nan 8.250 nan 0.000 0.516 85 G N 1.264 110.040 108.800 -0.040 0.000 2.192 85 G HA2 -0.184 3.776 3.960 0.000 0.000 0.193 85 G HA3 -0.184 3.776 3.960 0.000 0.000 0.193 85 G C 0.108 174.916 174.900 -0.153 0.000 0.999 85 G CA -0.315 44.737 45.100 -0.079 0.000 0.659 85 G HN 0.206 nan 8.290 nan 0.000 0.503 86 T N 1.281 115.694 114.554 -0.235 0.000 2.832 86 T HA 0.532 4.882 4.350 0.000 0.000 0.296 86 T C -0.061 174.329 174.700 -0.516 0.000 0.968 86 T CA -0.022 61.833 62.100 -0.409 0.000 1.107 86 T CB 1.941 70.463 68.868 -0.577 0.000 0.916 86 T HN 0.454 nan 8.240 nan 0.000 0.517 87 L N 5.025 125.973 121.223 -0.458 0.000 2.257 87 L HA 0.443 4.783 4.340 0.000 0.000 0.290 87 L C -1.326 175.262 176.870 -0.471 0.000 1.044 87 L CA -0.468 54.145 54.840 -0.379 0.000 0.810 87 L CB -0.005 41.920 42.059 -0.222 0.000 1.193 87 L HN 0.528 nan 8.230 nan 0.000 0.425 88 Y N 2.726 122.857 120.300 -0.282 0.000 2.323 88 Y HA 0.534 5.085 4.550 0.000 0.000 0.331 88 Y C 0.597 176.323 175.900 -0.289 0.000 1.092 88 Y CA -0.598 57.359 58.100 -0.238 0.000 1.150 88 Y CB 1.682 39.982 38.460 -0.266 0.000 1.200 88 Y HN 0.483 nan 8.280 nan 0.000 0.472 89 T N 5.200 119.732 114.554 -0.037 0.000 2.779 89 T HA 0.654 5.004 4.350 0.000 0.000 0.280 89 T C -0.773 173.780 174.700 -0.245 0.000 0.987 89 T CA -0.558 61.440 62.100 -0.170 0.000 0.966 89 T CB 0.515 69.330 68.868 -0.090 0.000 0.933 89 T HN 0.240 nan 8.240 nan 0.000 0.442 90 L N 2.061 123.018 121.223 -0.443 0.000 2.323 90 L HA 0.511 4.852 4.340 0.000 0.000 0.265 90 L C -0.014 176.827 176.870 -0.048 0.000 1.012 90 L CA -0.753 53.814 54.840 -0.455 0.000 0.820 90 L CB 1.734 43.294 42.059 -0.831 0.000 1.334 90 L HN 0.698 nan 8.230 nan 0.000 0.427 91 H N 1.495 120.519 119.070 -0.077 0.000 2.854 91 H HA 0.411 4.967 4.556 0.000 0.000 0.275 91 H C -1.045 174.300 175.328 0.029 0.000 1.198 91 H CA -0.784 55.289 56.048 0.041 0.000 1.489 91 H CB 0.755 30.516 29.762 -0.002 0.000 1.519 91 H HN 0.604 nan 8.280 nan 0.000 0.503 92 N N 3.111 121.921 118.700 0.184 0.000 2.514 92 N HA 0.091 4.831 4.740 0.000 0.000 0.277 92 N C -0.974 174.343 175.510 -0.322 0.000 1.126 92 N CA -0.140 52.844 53.050 -0.110 0.000 0.978 92 N CB 0.758 39.145 38.487 -0.167 0.000 1.106 92 N HN 0.382 nan 8.380 nan 0.000 0.461 93 F N 3.045 122.671 119.950 -0.541 0.000 2.420 93 F HA 0.581 5.109 4.527 0.001 0.000 0.342 93 F C -1.215 174.314 175.800 -0.451 0.000 1.113 93 F CA -0.799 56.975 58.000 -0.378 0.000 1.059 93 F CB 0.332 39.158 39.000 -0.291 0.000 1.128 93 F HN 0.302 nan 8.300 nan 0.000 0.475 94 F N 4.635 124.099 119.950 -0.809 0.000 2.577 94 F HA 0.664 5.192 4.527 0.000 0.000 0.318 94 F C -0.187 175.166 175.800 -0.746 0.000 1.065 94 F CA -0.939 56.714 58.000 -0.579 0.000 0.929 94 F CB 1.949 40.714 39.000 -0.392 0.000 1.237 94 F HN 0.303 nan 8.300 nan 0.000 0.468 95 R N 1.848 122.287 120.500 -0.101 0.000 2.778 95 R HA 0.844 5.184 4.340 0.000 0.000 0.277 95 R C -1.527 174.721 176.300 -0.087 0.000 0.977 95 R CA -1.062 54.955 56.100 -0.138 0.000 0.950 95 R CB 2.370 32.639 30.300 -0.051 0.000 1.165 95 R HN 0.563 nan 8.270 nan 0.000 0.474 96 L N 0.997 122.074 121.223 -0.243 0.000 2.354 96 L HA 0.523 4.864 4.340 0.000 0.000 0.264 96 L C -0.672 176.088 176.870 -0.183 0.000 1.008 96 L CA -0.868 53.842 54.840 -0.217 0.000 0.819 96 L CB 2.062 43.831 42.059 -0.484 0.000 1.339 96 L HN 0.755 nan 8.230 nan 0.000 0.420 97 D N -0.924 119.526 120.400 0.083 0.000 2.837 97 D HA 0.210 4.851 4.640 0.000 0.000 0.294 97 D C 0.225 176.741 176.300 0.360 0.000 1.158 97 D CA -0.618 53.501 54.000 0.199 0.000 1.073 97 D CB 0.648 41.516 40.800 0.115 0.000 1.419 97 D HN 0.420 nan 8.370 nan 0.000 0.584 98 E N -0.508 119.856 120.200 0.273 0.000 2.333 98 E HA -0.055 4.295 4.350 0.000 0.000 0.198 98 E C 0.763 177.452 176.600 0.149 0.000 1.007 98 E CA 1.046 57.568 56.400 0.203 0.000 0.845 98 E CB -0.071 29.703 29.700 0.124 0.000 0.766 98 E HN 0.495 nan 8.360 nan 0.000 0.507 99 E N -0.381 119.909 120.200 0.150 0.000 2.481 99 E HA 0.249 4.599 4.350 0.000 0.000 0.198 99 E C 0.802 177.475 176.600 0.122 0.000 1.027 99 E CA 0.157 56.625 56.400 0.114 0.000 0.900 99 E CB 0.783 30.549 29.700 0.109 0.000 0.993 99 E HN 0.241 nan 8.360 nan 0.000 0.482 100 G N 1.717 110.631 108.800 0.189 0.000 2.456 100 G HA2 -0.199 3.762 3.960 0.000 0.000 0.204 100 G HA3 -0.199 3.762 3.960 0.000 0.000 0.204 100 G C -0.593 174.406 174.900 0.165 0.000 1.193 100 G CA -0.818 44.386 45.100 0.175 0.000 1.220 100 G HN 0.094 nan 8.290 nan 0.000 0.565 101 I N 1.421 122.037 120.570 0.076 0.000 2.533 101 I HA 0.342 4.512 4.170 0.000 0.000 0.284 101 I C 1.353 177.617 176.117 0.245 0.000 1.109 101 I CA 0.253 61.622 61.300 0.114 0.000 1.412 101 I CB 1.533 39.569 38.000 0.060 0.000 1.396 101 I HN 0.388 nan 8.210 nan 0.000 0.543 102 V N 7.779 127.814 119.914 0.201 0.000 3.612 102 V HA 0.184 4.304 4.120 0.000 0.000 0.268 102 V C -0.708 175.558 176.094 0.287 0.000 1.365 102 V CA 0.262 62.690 62.300 0.213 0.000 1.044 102 V CB 0.343 32.250 31.823 0.140 0.000 0.820 102 V HN 0.668 nan 8.190 nan 0.000 0.444 103 Y N -0.720 119.647 120.300 0.112 0.000 2.479 103 Y HA 0.664 5.214 4.550 0.000 0.000 0.338 103 Y C -1.124 174.830 175.900 0.090 0.000 1.055 103 Y CA -1.033 57.127 58.100 0.100 0.000 1.023 103 Y CB 2.228 40.742 38.460 0.090 0.000 1.287 103 Y HN -0.215 nan 8.280 nan 0.000 0.447 104 V N 4.748 124.387 119.914 -0.459 0.000 2.686 104 V HA 0.352 4.472 4.120 0.000 0.000 0.306 104 V C -1.794 173.844 176.094 -0.760 0.000 1.065 104 V CA -0.856 61.145 62.300 -0.498 0.000 0.894 104 V CB 2.193 33.915 31.823 -0.169 0.000 1.004 104 V HN 0.736 nan 8.190 nan 0.000 0.424 105 W N 9.247 130.134 121.300 -0.688 0.000 2.604 105 W HA 0.633 5.293 4.660 0.000 0.000 0.302 105 W C -3.004 173.344 176.519 -0.285 0.000 1.013 105 W CA -2.579 54.475 57.345 -0.485 0.000 1.338 105 W CB 1.647 30.995 29.460 -0.186 0.000 1.233 105 W HN 0.393 nan 8.180 nan 0.000 0.390 109 D N 4.502 125.013 120.400 0.186 0.000 2.458 109 D HA 0.189 4.829 4.640 0.000 0.000 0.243 109 D C -1.324 175.072 176.300 0.160 0.000 1.146 109 D CA -1.016 53.057 54.000 0.121 0.000 0.877 109 D CB 1.167 42.006 40.800 0.066 0.000 1.176 109 D HN 0.208 nan 8.370 nan 0.000 0.461 110 P HA -0.106 nan 4.420 nan 0.000 0.229 110 P C 0.673 178.015 177.300 0.070 0.000 1.160 110 P CA 0.751 63.902 63.100 0.085 0.000 0.777 110 P CB 0.321 32.054 31.700 0.055 0.000 0.814 111 K N 0.600 121.035 120.400 0.058 0.000 2.009 111 K HA -0.088 4.232 4.320 0.000 0.000 0.210 111 K C 2.325 178.947 176.600 0.035 0.000 1.049 111 K CA 1.709 58.016 56.287 0.033 0.000 0.929 111 K CB -0.712 31.795 32.500 0.012 0.000 0.714 111 K HN 0.046 nan 8.250 nan 0.000 0.440 112 A N 1.530 124.383 122.820 0.055 0.000 1.972 112 A HA -0.036 4.284 4.320 0.000 0.000 0.219 112 A C 1.468 179.139 177.584 0.145 0.000 1.169 112 A CA 0.789 52.845 52.037 0.032 0.000 0.635 112 A CB -0.385 18.579 19.000 -0.060 0.000 0.810 112 A HN 0.044 nan 8.150 nan 0.000 0.446 116 N N 0.550 119.267 118.700 0.028 0.000 2.976 116 N HA 0.156 4.896 4.740 0.000 0.000 0.220 116 N C -2.632 172.915 175.510 0.062 0.000 1.428 116 N CA -1.104 51.968 53.050 0.037 0.000 0.748 116 N CB 1.215 39.719 38.487 0.029 0.000 1.484 116 N HN -0.173 nan 8.380 nan 0.000 0.578 117 P HA -0.063 nan 4.420 nan 0.000 0.215 117 P C 0.721 178.053 177.300 0.052 0.000 1.153 117 P CA 1.091 64.213 63.100 0.037 0.000 0.853 117 P CB 0.514 32.226 31.700 0.021 0.000 0.788 118 D N -0.644 119.790 120.400 0.057 0.000 2.117 118 D HA -0.117 4.523 4.640 0.000 0.000 0.197 118 D C 2.027 178.397 176.300 0.116 0.000 0.987 118 D CA 1.537 55.580 54.000 0.072 0.000 0.829 118 D CB -0.802 40.033 40.800 0.058 0.000 0.961 118 D HN 0.053 nan 8.370 nan 0.000 0.460 119 A N 0.901 123.799 122.820 0.129 0.000 1.948 119 A HA -0.193 4.127 4.320 0.000 0.000 0.220 119 A C 2.171 179.937 177.584 0.305 0.000 1.177 119 A CA 1.205 53.362 52.037 0.200 0.000 0.636 119 A CB -0.734 18.361 19.000 0.157 0.000 0.815 119 A HN 0.261 nan 8.150 nan 0.000 0.449 120 L N -0.793 120.574 121.223 0.239 0.000 2.017 120 L HA -0.103 4.237 4.340 0.000 0.000 0.208 120 L C 2.196 179.176 176.870 0.183 0.000 1.073 120 L CA 2.088 57.031 54.840 0.173 0.000 0.745 120 L CB -0.489 41.525 42.059 -0.075 0.000 0.894 120 L HN 0.364 nan 8.230 nan 0.000 0.432 121 I N -0.552 120.092 120.570 0.123 0.000 2.315 121 I HA -0.286 3.884 4.170 0.000 0.000 0.248 121 I C 2.422 178.628 176.117 0.148 0.000 1.117 121 I CA 1.493 62.856 61.300 0.104 0.000 1.404 121 I CB -0.327 37.713 38.000 0.067 0.000 1.071 121 I HN 0.443 nan 8.210 nan 0.000 0.419 122 Q N -1.273 118.656 119.800 0.216 0.000 2.119 122 Q HA -0.258 4.082 4.340 0.000 0.000 0.201 122 Q C 1.994 178.195 176.000 0.336 0.000 0.972 122 Q CA 2.147 58.120 55.803 0.283 0.000 0.847 122 Q CB -0.482 28.454 28.738 0.330 0.000 0.903 122 Q HN 0.708 nan 8.270 nan 0.000 0.433 123 W N 1.013 122.427 121.300 0.191 0.000 2.381 123 W HA -0.085 4.575 4.660 0.000 0.000 0.301 123 W C 1.383 177.854 176.519 -0.081 0.000 1.205 123 W CA 1.027 58.366 57.345 -0.010 0.000 1.285 123 W CB -0.161 29.415 29.460 0.193 0.000 1.133 123 W HN 0.011 nan 8.180 nan 0.000 0.521 124 L N 0.151 121.334 121.223 -0.068 0.000 2.027 124 L HA -0.196 4.144 4.340 0.000 0.000 0.206 124 L C 2.734 179.520 176.870 -0.140 0.000 1.074 124 L CA 2.147 56.855 54.840 -0.219 0.000 0.745 124 L CB -1.256 40.816 42.059 0.021 0.000 0.898 124 L HN 0.153 nan 8.230 nan 0.000 0.433 125 T N -4.521 110.012 114.554 -0.035 0.000 3.051 125 T HA 0.187 4.538 4.350 0.000 0.000 0.255 125 T C 1.578 176.260 174.700 -0.030 0.000 1.085 125 T CA 0.592 62.697 62.100 0.009 0.000 1.109 125 T CB 0.565 69.462 68.868 0.047 0.000 0.921 125 T HN 0.456 nan 8.240 nan 0.000 0.488 126 G N 1.139 109.902 108.800 -0.061 0.000 2.212 126 G HA2 -0.110 3.850 3.960 0.000 0.000 0.266 126 G HA3 -0.110 3.850 3.960 0.000 0.000 0.266 126 G C 0.295 175.247 174.900 0.086 0.000 0.978 126 G CA 0.534 45.611 45.100 -0.039 0.000 0.632 126 G HN 1.121 nan 8.290 nan 0.000 0.537 127 K N 0.822 121.273 120.400 0.085 0.000 2.312 127 K HA 0.554 4.874 4.320 0.000 0.000 0.287 127 K C 1.002 177.676 176.600 0.123 0.000 1.062 127 K CA 0.450 56.791 56.287 0.089 0.000 0.934 127 K CB -0.088 32.450 32.500 0.063 0.000 1.027 127 K HN 0.770 nan 8.250 nan 0.000 0.478 128 D N -0.887 119.583 120.400 0.116 0.000 3.076 128 D HA -0.186 4.454 4.640 0.000 0.000 0.218 128 D C 0.022 176.413 176.300 0.152 0.000 1.156 128 D CA 1.340 55.405 54.000 0.109 0.000 0.921 128 D CB -2.022 38.827 40.800 0.082 0.000 1.113 128 D HN 0.806 nan 8.370 nan 0.000 0.418 129 Y N 0.000 120.340 120.300 0.066 0.000 2.660 129 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 129 Y CA 0.000 58.153 58.100 0.089 0.000 1.940 129 Y CB 0.000 38.525 38.460 0.108 0.000 1.050 129 Y HN 0.000 nan 8.280 nan 0.000 0.758