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 3kdv_1_C DATA FIRST_RESID -3 DATA SEQUENCE DPFTXLHIEF ITDLGAKVTV DVESADKLLD VQRQYGRLGW TSGEVPVGGY DATA SEQUENCE QFPLENEPDF DWSLIGARKW TNPEGEEXIL HRGHAYRRRE LEXVDSRKXK DATA SEQUENCE LPAAVKYSXX AKNTDPEHVR EKADGEFEYV TLA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -3 D HA 0.000 nan 4.640 nan 0.000 0.175 -3 D C 0.000 176.304 176.300 0.007 0.000 2.045 -3 D CA 0.000 54.004 54.000 0.006 0.000 0.868 -3 D CB 0.000 40.803 40.800 0.005 0.000 0.688 -2 P HA 0.231 nan 4.420 nan 0.000 0.216 -2 P C 0.394 177.701 177.300 0.012 0.000 1.154 -2 P CA 2.334 65.440 63.100 0.010 0.000 0.865 -2 P CB -0.327 31.381 31.700 0.012 0.000 0.789 -1 F N -0.526 119.434 119.950 0.015 0.000 2.477 -1 F HA 0.672 5.199 4.527 0.000 0.000 0.335 -1 F C 0.482 176.290 175.800 0.015 0.000 1.130 -1 F CA -0.384 57.628 58.000 0.019 0.000 0.948 -1 F CB 1.285 40.307 39.000 0.036 0.000 1.154 -1 F HN -0.002 nan 8.300 nan 0.000 0.439 3 H N 1.598 120.661 119.070 -0.011 0.000 2.877 3 H HA 0.628 5.184 4.556 0.000 0.000 0.347 3 H C -1.367 173.925 175.328 -0.060 0.000 1.042 3 H CA -0.425 55.611 56.048 -0.020 0.000 1.276 3 H CB 2.974 32.726 29.762 -0.016 0.000 1.681 3 H HN 0.582 nan 8.280 nan 0.000 0.521 4 I N 2.023 122.591 120.570 -0.003 0.000 2.406 4 I HA 0.227 4.397 4.170 0.000 0.000 0.290 4 I C -0.181 175.759 176.117 -0.294 0.000 0.999 4 I CA -0.539 60.648 61.300 -0.187 0.000 1.124 4 I CB 1.704 39.532 38.000 -0.288 0.000 1.289 4 I HN 0.540 nan 8.210 nan 0.000 0.441 5 E N 6.927 126.960 120.200 -0.278 0.000 2.130 5 E HA 0.302 4.652 4.350 0.000 0.000 0.284 5 E C -1.600 174.842 176.600 -0.262 0.000 1.018 5 E CA -0.437 55.849 56.400 -0.192 0.000 0.817 5 E CB 0.679 30.323 29.700 -0.094 0.000 1.078 5 E HN 0.496 nan 8.360 nan 0.000 0.396 6 F N 3.516 123.467 119.950 0.002 0.000 2.497 6 F HA 0.440 4.967 4.527 0.000 0.000 0.331 6 F C 0.286 176.008 175.800 -0.131 0.000 1.060 6 F CA -0.975 57.023 58.000 -0.003 0.000 0.989 6 F CB 1.051 40.108 39.000 0.095 0.000 1.245 6 F HN 0.314 nan 8.300 nan 0.000 0.486 7 I N 1.418 122.050 120.570 0.104 0.000 2.378 7 I HA 0.247 4.417 4.170 0.000 0.000 0.291 7 I C 0.347 176.285 176.117 -0.298 0.000 0.992 7 I CA -0.500 60.739 61.300 -0.101 0.000 1.154 7 I CB 1.289 39.267 38.000 -0.036 0.000 1.315 7 I HN 0.655 nan 8.210 nan 0.000 0.448 8 T N 1.020 115.229 114.554 -0.574 0.000 2.814 8 T HA 0.135 4.486 4.350 0.000 0.000 0.284 8 T C 1.162 175.654 174.700 -0.347 0.000 0.998 8 T CA -0.455 61.083 62.100 -0.937 0.000 0.935 8 T CB 0.847 69.065 68.868 -1.083 0.000 1.167 8 T HN 0.640 nan 8.240 nan 0.000 0.545 9 D N -0.059 120.247 120.400 -0.157 0.000 2.263 9 D HA -0.109 4.531 4.640 0.000 0.000 0.208 9 D C 1.501 177.782 176.300 -0.033 0.000 0.971 9 D CA 0.834 54.838 54.000 0.007 0.000 0.867 9 D CB -0.267 40.608 40.800 0.125 0.000 0.929 9 D HN 0.505 nan 8.370 nan 0.000 0.492 10 L N -0.353 120.825 121.223 -0.075 0.000 2.741 10 L HA 0.323 4.663 4.340 0.000 0.000 0.237 10 L C 1.555 178.375 176.870 -0.084 0.000 1.178 10 L CA 0.190 54.994 54.840 -0.060 0.000 0.973 10 L CB 0.127 42.159 42.059 -0.045 0.000 1.255 10 L HN 0.192 nan 8.230 nan 0.000 0.498 11 G N 0.628 109.361 108.800 -0.112 0.000 2.196 11 G HA2 -0.354 3.606 3.960 0.000 0.000 0.268 11 G HA3 -0.354 3.606 3.960 0.000 0.000 0.268 11 G C 0.587 175.413 174.900 -0.124 0.000 0.975 11 G CA 0.345 45.383 45.100 -0.103 0.000 0.648 11 G HN 0.549 nan 8.290 nan 0.000 0.538 12 A N -0.215 122.506 122.820 -0.166 0.000 2.425 12 A HA 0.560 4.880 4.320 0.000 0.000 0.242 12 A C 0.648 178.121 177.584 -0.186 0.000 1.077 12 A CA 0.823 52.764 52.037 -0.160 0.000 0.781 12 A CB 0.341 19.247 19.000 -0.157 0.000 1.020 12 A HN 0.526 nan 8.150 nan 0.000 0.494 13 K N 1.675 122.002 120.400 -0.122 0.000 2.264 13 K HA 0.507 4.827 4.320 0.000 0.000 0.277 13 K C -1.575 174.972 176.600 -0.089 0.000 1.067 13 K CA -0.150 56.079 56.287 -0.096 0.000 0.900 13 K CB 0.513 32.978 32.500 -0.059 0.000 1.124 13 K HN 0.410 nan 8.250 nan 0.000 0.469 14 V N 3.690 123.548 119.914 -0.093 0.000 2.524 14 V HA 0.190 4.310 4.120 0.000 0.000 0.297 14 V C -0.521 175.609 176.094 0.060 0.000 1.035 14 V CA -0.858 61.412 62.300 -0.049 0.000 0.867 14 V CB 2.040 33.765 31.823 -0.163 0.000 1.004 14 V HN 0.739 nan 8.190 nan 0.000 0.426 15 T N 4.597 119.186 114.554 0.058 0.000 2.767 15 T HA 0.537 4.887 4.350 0.000 0.000 0.288 15 T C -0.189 174.582 174.700 0.119 0.000 0.963 15 T CA -0.244 61.901 62.100 0.075 0.000 1.019 15 T CB 1.439 70.327 68.868 0.033 0.000 0.923 15 T HN 0.352 nan 8.240 nan 0.000 0.468 16 V N 4.259 124.255 119.914 0.137 0.000 2.370 16 V HA 0.258 4.378 4.120 0.000 0.000 0.283 16 V C 0.029 176.190 176.094 0.111 0.000 1.023 16 V CA -1.057 61.313 62.300 0.116 0.000 0.857 16 V CB 1.540 33.399 31.823 0.061 0.000 0.985 16 V HN 0.802 nan 8.190 nan 0.000 0.443 17 D N 3.273 123.737 120.400 0.107 0.000 2.414 17 D HA 0.363 5.003 4.640 0.000 0.000 0.242 17 D C -0.306 175.986 176.300 -0.014 0.000 1.129 17 D CA 0.345 54.358 54.000 0.022 0.000 0.885 17 D CB 1.595 42.422 40.800 0.044 0.000 1.198 17 D HN 0.272 nan 8.370 nan 0.000 0.437 18 V N 2.092 121.943 119.914 -0.105 0.000 2.638 18 V HA 0.113 4.233 4.120 0.000 0.000 0.306 18 V C 1.190 177.236 176.094 -0.080 0.000 1.052 18 V CA -0.706 61.563 62.300 -0.051 0.000 0.885 18 V CB 1.928 33.730 31.823 -0.035 0.000 0.999 18 V HN 0.563 nan 8.190 nan 0.000 0.424 19 E N 2.628 122.806 120.200 -0.037 0.000 2.208 19 E HA -0.016 4.334 4.350 0.000 0.000 0.193 19 E C 0.514 177.092 176.600 -0.037 0.000 0.988 19 E CA 1.153 57.531 56.400 -0.036 0.000 0.828 19 E CB 0.403 30.095 29.700 -0.015 0.000 0.763 19 E HN 0.901 nan 8.360 nan 0.000 0.478 20 S N -3.078 112.603 115.700 -0.030 0.000 2.633 20 S HA 0.467 4.937 4.470 0.000 0.000 0.271 20 S C 0.512 175.102 174.600 -0.016 0.000 1.112 20 S CA -0.495 57.691 58.200 -0.024 0.000 0.828 20 S CB 0.729 63.920 63.200 -0.016 0.000 1.086 20 S HN 0.043 nan 8.310 nan 0.000 0.461 21 A N 1.642 124.454 122.820 -0.013 0.000 1.927 21 A HA -0.207 4.113 4.320 0.000 0.000 0.220 21 A C 1.840 179.422 177.584 -0.004 0.000 1.185 21 A CA 2.430 54.463 52.037 -0.007 0.000 0.639 21 A CB -1.387 17.610 19.000 -0.005 0.000 0.820 21 A HN 1.050 nan 8.150 nan 0.000 0.451 22 D N -0.530 119.866 120.400 -0.007 0.000 2.351 22 D HA -0.140 4.500 4.640 0.000 0.000 0.216 22 D C 1.305 177.603 176.300 -0.003 0.000 0.968 22 D CA 1.304 55.300 54.000 -0.007 0.000 0.899 22 D CB -0.291 40.503 40.800 -0.011 0.000 0.907 22 D HN 0.543 nan 8.370 nan 0.000 0.514 23 K N -0.624 119.777 120.400 0.002 0.000 2.358 23 K HA 0.142 4.462 4.320 0.000 0.000 0.197 23 K C 1.616 178.232 176.600 0.027 0.000 1.025 23 K CA -0.383 55.910 56.287 0.010 0.000 1.104 23 K CB 0.476 32.982 32.500 0.010 0.000 0.855 23 K HN -0.029 nan 8.250 nan 0.000 0.531 24 L N 1.297 122.534 121.223 0.024 0.000 1.994 24 L HA -0.131 4.209 4.340 0.000 0.000 0.208 24 L C 1.679 178.586 176.870 0.061 0.000 1.071 24 L CA 1.744 56.608 54.840 0.040 0.000 0.745 24 L CB -0.277 41.797 42.059 0.025 0.000 0.892 24 L HN 0.150 nan 8.230 nan 0.000 0.431 25 L N -0.657 120.591 121.223 0.043 0.000 2.131 25 L HA -0.211 4.129 4.340 0.000 0.000 0.210 25 L C 2.252 179.149 176.870 0.044 0.000 1.092 25 L CA 1.225 56.091 54.840 0.043 0.000 0.759 25 L CB -0.958 41.112 42.059 0.017 0.000 0.903 25 L HN 0.348 nan 8.230 nan 0.000 0.435 26 D N -0.071 120.349 120.400 0.033 0.000 2.104 26 D HA -0.157 4.483 4.640 0.000 0.000 0.194 26 D C 2.292 178.628 176.300 0.059 0.000 0.994 26 D CA 1.216 55.230 54.000 0.024 0.000 0.830 26 D CB -0.162 40.644 40.800 0.011 0.000 0.959 26 D HN 0.153 nan 8.370 nan 0.000 0.452 27 V N 1.033 121.016 119.914 0.116 0.000 2.427 27 V HA -0.214 3.906 4.120 0.000 0.000 0.248 27 V C 2.560 178.857 176.094 0.339 0.000 1.051 27 V CA 1.354 63.792 62.300 0.230 0.000 1.048 27 V CB -0.497 31.484 31.823 0.263 0.000 0.666 27 V HN 0.177 nan 8.190 nan 0.000 0.456 28 Q N -0.084 119.887 119.800 0.286 0.000 2.030 28 Q HA -0.247 4.093 4.340 0.000 0.000 0.204 28 Q C 2.548 178.681 176.000 0.222 0.000 0.986 28 Q CA 1.942 57.949 55.803 0.340 0.000 0.843 28 Q CB -0.227 28.637 28.738 0.209 0.000 0.904 28 Q HN 0.595 nan 8.270 nan 0.000 0.420 29 R N 0.363 120.923 120.500 0.100 0.000 2.081 29 R HA -0.178 4.162 4.340 0.000 0.000 0.235 29 R C 2.407 178.686 176.300 -0.035 0.000 1.131 29 R CA 1.445 57.559 56.100 0.024 0.000 0.960 29 R CB -0.306 29.984 30.300 -0.017 0.000 0.856 29 R HN 0.368 nan 8.270 nan 0.000 0.436 30 Q N 0.238 119.996 119.800 -0.070 0.000 2.002 30 Q HA -0.214 4.126 4.340 0.000 0.000 0.204 30 Q C 1.566 177.299 176.000 -0.446 0.000 0.988 30 Q CA 1.788 57.438 55.803 -0.254 0.000 0.843 30 Q CB -0.111 28.448 28.738 -0.300 0.000 0.908 30 Q HN 0.411 nan 8.270 nan 0.000 0.420 31 Y N -0.366 119.721 120.300 -0.356 0.000 2.373 31 Y HA 0.034 4.584 4.550 0.000 0.000 0.293 31 Y C 2.358 177.988 175.900 -0.450 0.000 1.129 31 Y CA 0.944 58.611 58.100 -0.723 0.000 1.226 31 Y CB -0.487 37.248 38.460 -1.209 0.000 1.000 31 Y HN 0.304 nan 8.280 nan 0.000 0.549 32 G N 0.242 109.018 108.800 -0.040 0.000 2.422 32 G HA2 -0.331 3.629 3.960 0.000 0.000 0.218 32 G HA3 -0.331 3.629 3.960 0.000 0.000 0.218 32 G C 1.935 176.850 174.900 0.025 0.000 1.146 32 G CA 1.339 46.489 45.100 0.083 0.000 0.769 32 G HN 0.388 nan 8.290 nan 0.000 0.547 33 R N 0.501 120.965 120.500 -0.060 0.000 2.193 33 R HA 0.264 4.604 4.340 0.000 0.000 0.229 33 R C 2.265 178.522 176.300 -0.073 0.000 1.110 33 R CA 1.409 57.474 56.100 -0.058 0.000 0.988 33 R CB -0.997 29.240 30.300 -0.104 0.000 0.871 33 R HN 0.479 nan 8.270 nan 0.000 0.458 34 L N -0.699 120.436 121.223 -0.147 0.000 2.592 34 L HA 0.283 4.623 4.340 0.000 0.000 0.227 34 L C 1.633 178.557 176.870 0.091 0.000 1.127 34 L CA 0.592 55.364 54.840 -0.114 0.000 0.884 34 L CB 0.266 42.102 42.059 -0.372 0.000 1.065 34 L HN 0.586 nan 8.230 nan 0.000 0.457 35 G N -1.456 107.421 108.800 0.128 0.000 2.157 35 G HA2 -0.241 3.719 3.960 0.000 0.000 0.248 35 G HA3 -0.241 3.719 3.960 0.000 0.000 0.248 35 G C -0.292 174.800 174.900 0.319 0.000 0.979 35 G CA -0.550 44.664 45.100 0.191 0.000 0.650 35 G HN 0.174 nan 8.290 nan 0.000 0.529 36 W N 1.662 122.942 121.300 -0.032 0.000 2.238 36 W HA 0.611 5.271 4.660 0.000 0.000 0.321 36 W C 1.025 177.629 176.519 0.142 0.000 1.293 36 W CA 0.079 57.401 57.345 -0.038 0.000 1.204 36 W CB 0.648 29.890 29.460 -0.364 0.000 1.167 36 W HN 0.500 nan 8.180 nan 0.000 0.553 37 T N -0.827 113.986 114.554 0.433 0.000 2.930 37 T HA 0.697 5.047 4.350 0.000 0.000 0.290 37 T C -0.737 174.260 174.700 0.495 0.000 1.052 37 T CA -0.956 61.410 62.100 0.444 0.000 1.017 37 T CB 2.044 71.069 68.868 0.261 0.000 1.137 37 T HN 0.285 nan 8.240 nan 0.000 0.511 38 S N 0.410 116.302 115.700 0.322 0.000 2.605 38 S HA 0.690 5.160 4.470 0.000 0.000 0.308 38 S C 0.479 175.143 174.600 0.106 0.000 1.113 38 S CA 0.635 58.889 58.200 0.090 0.000 1.049 38 S CB -0.005 63.106 63.200 -0.149 0.000 1.001 38 S HN 2.049 nan 8.310 nan 0.000 0.480 39 G N 4.078 112.916 108.800 0.064 0.000 2.642 39 G HA2 -0.118 3.842 3.960 0.000 0.000 0.231 39 G HA3 -0.118 3.842 3.960 0.000 0.000 0.231 39 G C -1.205 173.751 174.900 0.093 0.000 1.338 39 G CA -0.389 44.751 45.100 0.066 0.000 0.883 39 G HN 0.714 nan 8.290 nan 0.000 0.570 40 E N -0.898 119.339 120.200 0.062 0.000 2.221 40 E HA 0.530 4.880 4.350 0.000 0.000 0.268 40 E C 0.232 176.802 176.600 -0.049 0.000 0.933 40 E CA -0.834 55.583 56.400 0.029 0.000 0.809 40 E CB 1.936 31.632 29.700 -0.007 0.000 1.190 40 E HN 0.614 nan 8.360 nan 0.000 0.406 41 V N 3.658 123.504 119.914 -0.113 0.000 2.485 41 V HA 0.075 4.195 4.120 0.000 0.000 0.287 41 V C -1.948 173.927 176.094 -0.363 0.000 1.022 41 V CA -1.069 60.979 62.300 -0.419 0.000 1.067 41 V CB -0.237 31.390 31.823 -0.327 0.000 0.967 41 V HN 0.468 nan 8.190 nan 0.000 0.479 42 P HA 0.170 nan 4.420 nan 0.000 0.271 42 P C -0.268 176.892 177.300 -0.233 0.000 1.220 42 P CA -0.202 62.726 63.100 -0.286 0.000 0.768 42 P CB 0.574 32.098 31.700 -0.294 0.000 0.848 43 V N 0.641 120.467 119.914 -0.147 0.000 2.644 43 V HA 0.312 4.432 4.120 0.000 0.000 0.305 43 V C 1.364 177.390 176.094 -0.113 0.000 1.053 43 V CA 0.656 62.889 62.300 -0.111 0.000 1.186 43 V CB -0.596 31.184 31.823 -0.071 0.000 0.895 43 V HN 1.015 nan 8.190 nan 0.000 0.490 44 G N 2.046 110.787 108.800 -0.099 0.000 2.199 44 G HA2 0.220 4.181 3.960 0.000 0.000 0.254 44 G HA3 0.220 4.181 3.960 0.000 0.000 0.254 44 G C 1.549 176.374 174.900 -0.126 0.000 0.982 44 G CA 0.341 45.387 45.100 -0.089 0.000 0.632 44 G HN 3.158 nan 8.290 nan 0.000 0.529 45 G N -1.799 106.884 108.800 -0.196 0.000 2.707 45 G HA2 0.184 4.144 3.960 0.000 0.000 0.686 45 G HA3 0.184 4.144 3.960 0.000 0.000 0.686 45 G C -0.170 174.531 174.900 -0.332 0.000 1.315 45 G CA -0.156 44.781 45.100 -0.272 0.000 0.832 45 G HN 1.296 nan 8.290 nan 0.000 0.573 46 Y N 0.398 120.501 120.300 -0.328 0.000 2.578 46 Y HA 0.372 4.922 4.550 0.000 0.000 0.339 46 Y C 1.508 176.962 175.900 -0.743 0.000 1.231 46 Y CA 0.656 58.414 58.100 -0.570 0.000 1.461 46 Y CB 0.572 38.581 38.460 -0.751 0.000 1.323 46 Y HN 0.529 nan 8.280 nan 0.000 0.590 47 Q N 2.975 122.402 119.800 -0.622 0.000 2.341 47 Q HA 0.421 4.761 4.340 0.000 0.000 0.268 47 Q C -1.526 174.130 176.000 -0.573 0.000 1.013 47 Q CA -0.527 54.983 55.803 -0.487 0.000 0.798 47 Q CB 1.157 29.761 28.738 -0.222 0.000 1.253 47 Q HN 0.467 nan 8.270 nan 0.000 0.457 48 F N 1.671 121.567 119.950 -0.090 0.000 2.594 48 F HA 0.591 5.119 4.527 0.000 0.000 0.335 48 F C -2.117 173.679 175.800 -0.006 0.000 1.058 48 F CA -2.883 55.071 58.000 -0.076 0.000 0.981 48 F CB 0.471 39.345 39.000 -0.209 0.000 1.289 48 F HN 0.335 nan 8.300 nan 0.000 0.490 49 P HA 0.119 nan 4.420 nan 0.000 0.275 49 P C 0.649 178.025 177.300 0.126 0.000 1.228 49 P CA -0.241 62.960 63.100 0.168 0.000 0.786 49 P CB 0.812 32.618 31.700 0.177 0.000 0.927 50 L N 3.281 124.555 121.223 0.085 0.000 2.083 50 L HA -0.178 4.162 4.340 0.000 0.000 0.209 50 L C 1.750 178.658 176.870 0.064 0.000 1.083 50 L CA 1.942 56.821 54.840 0.065 0.000 0.752 50 L CB -1.033 41.055 42.059 0.049 0.000 0.899 50 L HN 0.358 nan 8.230 nan 0.000 0.433 51 E N -0.593 119.646 120.200 0.064 0.000 2.204 51 E HA -0.220 4.130 4.350 0.000 0.000 0.195 51 E C 1.661 178.298 176.600 0.061 0.000 0.990 51 E CA 1.299 57.732 56.400 0.055 0.000 0.821 51 E CB -0.387 29.341 29.700 0.046 0.000 0.750 51 E HN 0.655 nan 8.360 nan 0.000 0.477 52 N N 0.930 119.679 118.700 0.081 0.000 2.512 52 N HA -0.123 4.617 4.740 0.000 0.000 0.183 52 N C 1.690 177.245 175.510 0.075 0.000 1.073 52 N CA 0.278 53.382 53.050 0.089 0.000 0.911 52 N CB 0.127 38.702 38.487 0.146 0.000 0.964 52 N HN 0.128 nan 8.380 nan 0.000 0.447 53 E N 1.210 121.444 120.200 0.057 0.000 2.077 53 E HA -0.107 4.243 4.350 0.000 0.000 0.193 53 E C -0.796 175.865 176.600 0.102 0.000 0.989 53 E CA 1.144 57.579 56.400 0.058 0.000 0.800 53 E CB -0.772 28.965 29.700 0.062 0.000 0.746 53 E HN 0.313 nan 8.360 nan 0.000 0.452 54 P HA -0.098 nan 4.420 nan 0.000 0.219 54 P C -0.316 177.048 177.300 0.106 0.000 1.146 54 P CA 1.453 64.609 63.100 0.093 0.000 0.808 54 P CB -0.067 31.672 31.700 0.065 0.000 0.779 55 D N -1.528 118.926 120.400 0.090 0.000 2.621 55 D HA 0.096 4.737 4.640 0.000 0.000 0.274 55 D C -1.183 175.137 176.300 0.033 0.000 1.215 55 D CA -0.695 53.347 54.000 0.070 0.000 0.810 55 D CB -0.631 40.189 40.800 0.033 0.000 1.248 55 D HN -0.006 nan 8.370 nan 0.000 0.517 56 F N 1.198 121.049 119.950 -0.166 0.000 2.422 56 F HA 0.407 4.934 4.527 0.000 0.000 0.333 56 F C -0.042 175.526 175.800 -0.388 0.000 1.095 56 F CA -0.888 56.866 58.000 -0.409 0.000 1.038 56 F CB 1.684 40.223 39.000 -0.767 0.000 1.156 56 F HN -0.070 nan 8.300 nan 0.000 0.483 57 D N 5.135 124.884 120.400 -1.084 0.000 2.441 57 D HA 0.053 4.693 4.640 0.000 0.000 0.221 57 D C 0.232 176.189 176.300 -0.572 0.000 1.156 57 D CA -0.088 53.544 54.000 -0.613 0.000 0.896 57 D CB 0.104 40.634 40.800 -0.449 0.000 1.028 57 D HN 0.614 nan 8.370 nan 0.000 0.509 58 W N 1.799 123.078 121.300 -0.034 0.000 2.611 58 W HA -0.110 4.550 4.660 0.000 0.000 0.251 58 W C 2.460 179.037 176.519 0.097 0.000 1.265 58 W CA 0.565 58.016 57.345 0.176 0.000 1.295 58 W CB 0.016 29.605 29.460 0.215 0.000 1.129 58 W HN 0.435 nan 8.180 nan 0.000 0.630 59 S N -0.210 115.604 115.700 0.190 0.000 2.489 59 S HA -0.092 4.378 4.470 0.000 0.000 0.228 59 S C 1.648 176.303 174.600 0.092 0.000 0.995 59 S CA 0.522 58.805 58.200 0.138 0.000 0.934 59 S CB -0.654 62.589 63.200 0.071 0.000 0.771 59 S HN 0.324 nan 8.310 nan 0.000 0.522 60 L N 0.978 122.186 121.223 -0.025 0.000 2.189 60 L HA -0.028 4.312 4.340 0.000 0.000 0.214 60 L C 1.925 178.835 176.870 0.067 0.000 1.097 60 L CA 1.506 56.318 54.840 -0.046 0.000 0.764 60 L CB -0.620 41.284 42.059 -0.259 0.000 0.900 60 L HN 0.588 nan 8.230 nan 0.000 0.436 61 I N -4.830 115.832 120.570 0.153 0.000 4.050 61 I HA 0.462 4.632 4.170 0.000 0.000 0.327 61 I C 0.906 177.263 176.117 0.400 0.000 1.473 61 I CA 0.112 61.553 61.300 0.235 0.000 1.124 61 I CB 0.602 38.662 38.000 0.101 0.000 1.129 61 I HN 0.041 nan 8.210 nan 0.000 0.428 62 G N 1.627 110.627 108.800 0.333 0.000 2.204 62 G HA2 0.025 3.985 3.960 0.000 0.000 0.244 62 G HA3 0.025 3.985 3.960 0.000 0.000 0.244 62 G C -0.039 175.041 174.900 0.300 0.000 1.062 62 G CA -0.058 45.215 45.100 0.289 0.000 0.798 62 G HN 0.983 nan 8.290 nan 0.000 0.496 63 A N -1.205 121.828 122.820 0.355 0.000 2.401 63 A HA 1.140 5.460 4.320 0.000 0.000 0.310 63 A C 0.042 177.775 177.584 0.248 0.000 1.075 63 A CA 0.677 52.925 52.037 0.351 0.000 0.746 63 A CB 1.501 20.800 19.000 0.499 0.000 1.277 63 A HN 1.993 nan 8.150 nan 0.000 0.425 64 R N 0.347 120.935 120.500 0.146 0.000 2.686 64 R HA 0.844 5.184 4.340 0.000 0.000 0.286 64 R C -0.068 176.266 176.300 0.056 0.000 0.969 64 R CA -0.132 56.034 56.100 0.111 0.000 0.898 64 R CB 0.137 30.492 30.300 0.092 0.000 1.183 64 R HN 1.874 nan 8.270 nan 0.000 0.456 65 K N 0.418 120.853 120.400 0.059 0.000 2.270 65 K HA 0.589 4.909 4.320 0.000 0.000 0.276 65 K C -0.881 175.840 176.600 0.202 0.000 1.023 65 K CA 0.085 56.399 56.287 0.045 0.000 0.955 65 K CB 0.651 33.175 32.500 0.040 0.000 0.975 65 K HN 1.107 nan 8.250 nan 0.000 0.471 66 W N 1.614 122.889 121.300 -0.041 0.000 3.423 66 W HA 0.314 4.974 4.660 0.000 0.000 0.330 66 W C -0.359 176.149 176.519 -0.018 0.000 1.102 66 W CA -0.245 57.089 57.345 -0.018 0.000 1.261 66 W CB 1.358 30.813 29.460 -0.008 0.000 1.283 66 W HN 0.833 nan 8.180 nan 0.000 0.447 67 T N 2.527 116.765 114.554 -0.526 0.000 2.771 67 T HA 0.399 4.749 4.350 0.000 0.000 0.291 67 T C 0.257 174.472 174.700 -0.809 0.000 0.954 67 T CA -0.773 61.032 62.100 -0.492 0.000 1.045 67 T CB 0.745 69.427 68.868 -0.310 0.000 0.917 67 T HN 0.465 nan 8.240 nan 0.000 0.484 68 N N 3.380 121.745 118.700 -0.558 0.000 2.399 68 N HA 0.228 4.968 4.740 0.000 0.000 0.250 68 N C -1.817 173.500 175.510 -0.322 0.000 1.272 68 N CA -2.437 50.312 53.050 -0.501 0.000 0.928 68 N CB -0.151 38.205 38.487 -0.219 0.000 1.158 68 N HN 0.227 nan 8.380 nan 0.000 0.463 69 P HA -0.111 nan 4.420 nan 0.000 0.219 69 P C 0.930 178.168 177.300 -0.103 0.000 1.146 69 P CA 2.031 65.046 63.100 -0.142 0.000 0.808 69 P CB -0.284 31.368 31.700 -0.079 0.000 0.779 70 E N -0.088 120.056 120.200 -0.094 0.000 2.472 70 E HA 0.105 4.455 4.350 0.000 0.000 0.200 70 E C 1.639 178.194 176.600 -0.075 0.000 1.046 70 E CA 1.035 57.395 56.400 -0.067 0.000 0.871 70 E CB -1.580 28.090 29.700 -0.050 0.000 0.806 70 E HN 0.341 nan 8.360 nan 0.000 0.533 71 G N 0.025 108.760 108.800 -0.109 0.000 2.159 71 G HA2 -0.296 3.664 3.960 0.000 0.000 0.256 71 G HA3 -0.296 3.664 3.960 0.000 0.000 0.256 71 G C 0.204 175.048 174.900 -0.094 0.000 0.977 71 G CA 0.420 45.458 45.100 -0.104 0.000 0.652 71 G HN 0.648 nan 8.290 nan 0.000 0.531 72 E N 0.923 121.065 120.200 -0.096 0.000 2.392 72 E HA 0.515 4.865 4.350 0.000 0.000 0.264 72 E C 0.853 177.400 176.600 -0.089 0.000 1.024 72 E CA 0.666 57.023 56.400 -0.071 0.000 0.903 72 E CB 0.285 29.953 29.700 -0.053 0.000 0.963 72 E HN 0.682 nan 8.360 nan 0.000 0.432 76 L N 5.535 126.826 121.223 0.113 0.000 2.295 76 L HA 0.519 4.859 4.340 0.000 0.000 0.285 76 L C -0.007 177.019 176.870 0.261 0.000 1.035 76 L CA -0.370 54.580 54.840 0.184 0.000 0.806 76 L CB 1.170 43.268 42.059 0.064 0.000 1.214 76 L HN 0.543 nan 8.230 nan 0.000 0.426 77 H N 5.285 124.500 119.070 0.242 0.000 3.108 77 H HA 0.194 4.750 4.556 0.000 0.000 0.301 77 H C -0.337 175.130 175.328 0.231 0.000 1.139 77 H CA -0.660 55.526 56.048 0.230 0.000 1.552 77 H CB 0.712 30.597 29.762 0.205 0.000 1.663 77 H HN 0.720 nan 8.280 nan 0.000 0.517 78 R N 3.198 123.616 120.500 -0.137 0.000 3.261 78 R HA -0.190 4.150 4.340 0.000 0.000 0.257 78 R C 0.692 177.059 176.300 0.112 0.000 1.014 78 R CA 1.307 57.353 56.100 -0.090 0.000 0.681 78 R CB -1.766 28.389 30.300 -0.241 0.000 1.155 78 R HN 1.110 nan 8.270 nan 0.000 0.424 79 G N -0.925 107.948 108.800 0.121 0.000 2.136 79 G HA2 -0.326 3.634 3.960 0.000 0.000 0.242 79 G HA3 -0.326 3.634 3.960 0.000 0.000 0.242 79 G C -0.236 174.772 174.900 0.179 0.000 0.989 79 G CA 0.549 45.729 45.100 0.133 0.000 0.682 79 G HN 0.711 nan 8.290 nan 0.000 0.522 80 H N -0.605 118.501 119.070 0.060 0.000 2.907 80 H HA 0.833 5.389 4.556 0.000 0.000 0.361 80 H C 0.180 175.520 175.328 0.020 0.000 1.194 80 H CA 0.308 56.366 56.048 0.017 0.000 1.152 80 H CB 1.908 31.702 29.762 0.054 0.000 1.867 80 H HN 0.725 nan 8.280 nan 0.000 0.561 81 A N 1.110 123.896 122.820 -0.057 0.000 2.401 81 A HA 0.723 5.043 4.320 0.000 0.000 0.310 81 A C -1.735 175.698 177.584 -0.253 0.000 1.075 81 A CA -0.476 51.556 52.037 -0.008 0.000 0.746 81 A CB 0.826 19.835 19.000 0.016 0.000 1.277 81 A HN 0.575 nan 8.150 nan 0.000 0.425 82 Y N -0.639 119.695 120.300 0.056 0.000 2.576 82 Y HA 0.775 5.325 4.550 0.000 0.000 0.346 82 Y C 0.629 176.529 175.900 -0.000 0.000 1.018 82 Y CA -0.475 57.643 58.100 0.030 0.000 1.050 82 Y CB 1.966 40.433 38.460 0.012 0.000 1.280 82 Y HN 0.997 nan 8.280 nan 0.000 0.474 83 R N 1.352 121.949 120.500 0.161 0.000 2.621 83 R HA 0.636 4.976 4.340 0.000 0.000 0.292 83 R C -0.828 175.523 176.300 0.085 0.000 0.969 83 R CA -1.232 54.920 56.100 0.086 0.000 0.887 83 R CB 1.560 31.893 30.300 0.054 0.000 1.180 83 R HN 0.865 nan 8.270 nan 0.000 0.450 84 R N 0.361 120.899 120.500 0.064 0.000 2.734 84 R HA 0.623 4.963 4.340 0.000 0.000 0.266 84 R C -0.186 176.150 176.300 0.061 0.000 1.044 84 R CA 1.074 57.217 56.100 0.071 0.000 1.128 84 R CB 0.479 30.819 30.300 0.066 0.000 1.010 84 R HN 1.014 nan 8.270 nan 0.000 0.461 85 R N 2.860 123.397 120.500 0.062 0.000 2.678 85 R HA 0.127 4.467 4.340 0.000 0.000 0.267 85 R C -1.102 175.226 176.300 0.046 0.000 1.173 85 R CA -0.555 55.574 56.100 0.049 0.000 1.061 85 R CB 0.560 30.888 30.300 0.046 0.000 1.262 85 R HN 0.856 nan 8.270 nan 0.000 0.427 86 E N 0.954 121.177 120.200 0.039 0.000 2.405 86 E HA 0.886 5.236 4.350 0.000 0.000 0.253 86 E C 0.002 176.620 176.600 0.030 0.000 1.257 86 E CA 0.673 57.095 56.400 0.036 0.000 0.960 86 E CB 1.490 31.210 29.700 0.033 0.000 1.077 86 E HN 1.789 nan 8.360 nan 0.000 0.512 87 L N -1.520 119.719 121.223 0.027 0.000 2.775 87 L HA 0.919 5.259 4.340 0.000 0.000 0.263 87 L C -0.141 176.741 176.870 0.020 0.000 1.017 87 L CA -0.076 54.777 54.840 0.022 0.000 0.891 87 L CB 0.646 42.718 42.059 0.021 0.000 1.482 87 L HN 0.937 nan 8.230 nan 0.000 0.410 91 D N 0.553 120.967 120.400 0.023 0.000 2.570 91 D HA 0.891 5.531 4.640 0.000 0.000 0.244 91 D C -0.540 175.779 176.300 0.031 0.000 1.178 91 D CA -0.099 53.916 54.000 0.025 0.000 0.881 91 D CB 2.164 42.975 40.800 0.018 0.000 1.453 91 D HN 1.724 nan 8.370 nan 0.000 0.447 92 S N -1.478 114.243 115.700 0.036 0.000 2.668 92 S HA 0.782 5.252 4.470 0.000 0.000 0.277 92 S C -0.706 173.926 174.600 0.052 0.000 1.170 92 S CA 0.159 58.388 58.200 0.048 0.000 0.994 92 S CB 0.977 64.212 63.200 0.058 0.000 1.051 92 S HN 1.358 nan 8.310 nan 0.000 0.484 93 R N 3.605 124.140 120.500 0.059 0.000 2.628 93 R HA 0.781 5.121 4.340 0.000 0.000 0.288 93 R C -0.837 175.516 176.300 0.088 0.000 0.980 93 R CA -0.876 55.261 56.100 0.061 0.000 0.891 93 R CB 0.808 31.134 30.300 0.043 0.000 1.188 93 R HN 0.671 nan 8.270 nan 0.000 0.450 97 L N 0.770 121.973 121.223 -0.033 0.000 2.380 97 L HA 0.584 4.924 4.340 0.000 0.000 0.273 97 L C -2.032 174.835 176.870 -0.005 0.000 1.138 97 L CA -1.477 53.356 54.840 -0.012 0.000 0.832 97 L CB -0.832 41.217 42.059 -0.017 0.000 1.124 97 L HN 0.599 nan 8.230 nan 0.000 0.454 98 P HA 0.575 nan 4.420 nan 0.000 0.276 98 P C -0.116 177.194 177.300 0.017 0.000 1.243 98 P CA 0.217 63.330 63.100 0.023 0.000 0.768 98 P CB 1.045 32.758 31.700 0.021 0.000 0.856 99 A N 2.808 125.645 122.820 0.028 0.000 2.263 99 A HA 0.659 4.979 4.320 0.000 0.000 0.318 99 A C 1.535 179.132 177.584 0.021 0.000 1.111 99 A CA 0.055 52.102 52.037 0.018 0.000 0.901 99 A CB 0.204 19.213 19.000 0.016 0.000 1.280 99 A HN 0.443 nan 8.150 nan 0.000 0.503 100 A N -0.899 121.929 122.820 0.014 0.000 1.933 100 A HA 0.309 4.629 4.320 0.000 0.000 0.218 100 A C 1.264 178.860 177.584 0.020 0.000 1.175 100 A CA 1.756 53.800 52.037 0.012 0.000 0.628 100 A CB -1.485 17.519 19.000 0.006 0.000 0.814 100 A HN 1.972 nan 8.150 nan 0.000 0.444 101 V N -0.730 119.203 119.914 0.031 0.000 2.455 101 V HA 0.563 4.683 4.120 0.000 0.000 0.273 101 V C 0.482 176.604 176.094 0.047 0.000 1.045 101 V CA 0.654 62.978 62.300 0.040 0.000 0.976 101 V CB -1.042 30.814 31.823 0.055 0.000 0.993 101 V HN 1.555 nan 8.190 nan 0.000 0.475 102 K N 1.102 121.521 120.400 0.031 0.000 8.802 102 K HA 0.515 4.835 4.320 0.000 0.000 0.670 102 K C -0.503 176.109 176.600 0.019 0.000 2.556 102 K CA 0.632 56.934 56.287 0.025 0.000 1.923 102 K CB -1.847 30.671 32.500 0.030 0.000 2.053 102 K HN 2.764 nan 8.250 nan 0.000 0.368 103 Y N -0.832 119.475 120.300 0.011 0.000 2.513 103 Y HA 0.984 5.534 4.550 0.000 0.000 0.340 103 Y C 0.766 176.668 175.900 0.002 0.000 1.055 103 Y CA 0.239 58.344 58.100 0.008 0.000 1.020 103 Y CB 1.083 39.546 38.460 0.006 0.000 1.301 103 Y HN 2.738 nan 8.280 nan 0.000 0.453 108 K N 2.193 122.635 120.400 0.069 0.000 2.579 108 K HA 0.708 5.028 4.320 0.000 0.000 0.250 108 K C -0.925 175.780 176.600 0.175 0.000 0.952 108 K CA -0.390 55.951 56.287 0.090 0.000 0.857 108 K CB 1.024 33.576 32.500 0.086 0.000 1.123 108 K HN 1.292 nan 8.250 nan 0.000 0.433 109 N N 0.820 119.590 118.700 0.116 0.000 2.319 109 N HA 0.329 5.069 4.740 0.000 0.000 0.305 109 N C 0.457 175.945 175.510 -0.037 0.000 1.103 109 N CA -0.427 52.698 53.050 0.125 0.000 0.815 109 N CB 1.788 40.319 38.487 0.073 0.000 1.288 109 N HN 0.218 nan 8.380 nan 0.000 0.493 110 T N -0.379 114.049 114.554 -0.209 0.000 2.674 110 T HA 0.019 4.370 4.350 0.000 0.000 0.265 110 T C 0.593 175.225 174.700 -0.112 0.000 1.039 110 T CA 2.242 64.168 62.100 -0.291 0.000 1.150 110 T CB -0.523 68.092 68.868 -0.422 0.000 0.864 110 T HN 0.907 nan 8.240 nan 0.000 0.427 111 D N 0.774 121.147 120.400 -0.045 0.000 2.648 111 D HA 0.567 5.207 4.640 0.000 0.000 0.244 111 D C -3.431 172.853 176.300 -0.026 0.000 1.244 111 D CA -1.491 52.474 54.000 -0.057 0.000 0.772 111 D CB 1.542 42.311 40.800 -0.053 0.000 1.379 111 D HN 0.061 nan 8.370 nan 0.000 0.428 112 P HA 0.599 nan 4.420 nan 0.000 0.310 112 P C -1.436 175.848 177.300 -0.026 0.000 1.505 112 P CA -0.357 62.727 63.100 -0.025 0.000 1.118 112 P CB 1.951 33.631 31.700 -0.033 0.000 1.177 113 E N 1.193 121.405 120.200 0.020 0.000 2.046 113 E HA 0.516 4.866 4.350 0.000 0.000 0.279 113 E C -0.043 176.582 176.600 0.041 0.000 0.989 113 E CA 0.336 56.765 56.400 0.049 0.000 0.798 113 E CB -0.088 29.640 29.700 0.046 0.000 1.086 113 E HN 0.644 nan 8.360 nan 0.000 0.399 114 H N 1.397 120.489 119.070 0.037 0.000 3.093 114 H HA 0.676 5.232 4.556 0.000 0.000 0.311 114 H C -0.097 175.250 175.328 0.032 0.000 1.294 114 H CA -0.505 55.562 56.048 0.032 0.000 1.628 114 H CB -0.169 29.604 29.762 0.018 0.000 1.874 114 H HN 0.879 nan 8.280 nan 0.000 0.574 115 V N -2.089 117.851 119.914 0.043 0.000 2.271 115 V HA 0.692 4.812 4.120 0.000 0.000 0.339 115 V C 0.658 176.785 176.094 0.054 0.000 1.887 115 V CA 2.043 64.367 62.300 0.040 0.000 0.832 115 V CB -1.338 30.504 31.823 0.030 0.000 1.094 115 V HN 3.077 nan 8.190 nan 0.000 0.210 116 R N -1.639 118.890 120.500 0.048 0.000 3.969 116 R HA 0.582 4.922 4.340 0.000 0.000 0.424 116 R C 1.018 177.348 176.300 0.051 0.000 0.241 116 R CA 2.939 59.073 56.100 0.056 0.000 1.349 116 R CB -2.213 28.137 30.300 0.084 0.000 1.085 116 R HN 3.265 nan 8.270 nan 0.000 0.523 117 E N 1.031 121.263 120.200 0.054 0.000 2.227 117 E HA 0.638 4.988 4.350 0.000 0.000 0.268 117 E C 0.104 176.734 176.600 0.050 0.000 0.907 117 E CA -0.053 56.370 56.400 0.040 0.000 0.786 117 E CB 1.595 31.310 29.700 0.024 0.000 1.191 117 E HN 1.295 nan 8.360 nan 0.000 0.411 118 K N 1.540 121.962 120.400 0.037 0.000 2.278 118 K HA 0.523 4.843 4.320 0.000 0.000 0.289 118 K C 0.186 176.787 176.600 0.002 0.000 1.080 118 K CA 0.113 56.426 56.287 0.043 0.000 0.934 118 K CB 0.270 32.789 32.500 0.032 0.000 1.093 118 K HN 0.678 nan 8.250 nan 0.000 0.459 119 A N 4.139 126.955 122.820 -0.007 0.000 2.498 119 A HA 0.027 4.347 4.320 0.000 0.000 0.239 119 A C 0.072 177.550 177.584 -0.175 0.000 1.068 119 A CA -0.176 51.769 52.037 -0.155 0.000 0.766 119 A CB 0.303 19.105 19.000 -0.330 0.000 1.003 119 A HN 1.007 nan 8.150 nan 0.000 0.497 120 D N 1.682 121.967 120.400 -0.192 0.000 2.428 120 D HA 0.351 4.991 4.640 0.000 0.000 0.272 120 D C 1.955 178.158 176.300 -0.161 0.000 1.195 120 D CA 0.750 54.670 54.000 -0.133 0.000 1.105 120 D CB -0.001 40.743 40.800 -0.094 0.000 1.109 120 D HN 0.469 nan 8.370 nan 0.000 0.433 121 G N -0.501 108.222 108.800 -0.129 0.000 2.499 121 G HA2 -0.294 3.666 3.960 0.000 0.000 0.221 121 G HA3 -0.294 3.666 3.960 0.000 0.000 0.221 121 G C 1.288 176.097 174.900 -0.152 0.000 1.109 121 G CA 0.797 45.828 45.100 -0.115 0.000 0.749 121 G HN 0.452 nan 8.290 nan 0.000 0.568 122 E N -0.452 119.610 120.200 -0.230 0.000 2.049 122 E HA -0.162 4.188 4.350 0.000 0.000 0.198 122 E C 1.580 178.078 176.600 -0.170 0.000 1.007 122 E CA 1.035 57.272 56.400 -0.272 0.000 0.809 122 E CB -0.155 29.229 29.700 -0.528 0.000 0.749 122 E HN 0.483 nan 8.360 nan 0.000 0.450 123 F N -0.091 119.740 119.950 -0.198 0.000 2.765 123 F HA 0.198 4.725 4.527 0.000 0.000 0.302 123 F C 1.075 176.585 175.800 -0.484 0.000 1.111 123 F CA 0.565 58.347 58.000 -0.363 0.000 1.359 123 F CB -0.502 38.320 39.000 -0.295 0.000 1.097 123 F HN -0.082 nan 8.300 nan 0.000 0.577 124 E N -0.682 119.422 120.200 -0.160 0.000 2.232 124 E HA 0.613 4.964 4.350 0.000 0.000 0.265 124 E C -0.346 176.145 176.600 -0.182 0.000 1.001 124 E CA -0.381 55.910 56.400 -0.182 0.000 0.870 124 E CB -0.229 29.417 29.700 -0.090 0.000 1.175 124 E HN 0.264 nan 8.360 nan 0.000 0.407 125 Y N -0.289 119.921 120.300 -0.150 0.000 2.578 125 Y HA 0.423 4.974 4.550 0.000 0.000 0.339 125 Y C 1.092 176.947 175.900 -0.075 0.000 1.231 125 Y CA -0.300 57.737 58.100 -0.106 0.000 1.461 125 Y CB -0.298 38.133 38.460 -0.049 0.000 1.323 125 Y HN 1.239 nan 8.280 nan 0.000 0.590 126 V N 2.931 122.807 119.914 -0.064 0.000 2.455 126 V HA 0.646 4.766 4.120 0.000 0.000 0.273 126 V C 0.020 176.093 176.094 -0.036 0.000 1.045 126 V CA -0.048 62.221 62.300 -0.052 0.000 0.976 126 V CB -0.033 31.760 31.823 -0.050 0.000 0.993 126 V HN 1.543 nan 8.190 nan 0.000 0.475 127 T N 0.737 115.272 114.554 -0.032 0.000 2.923 127 T HA 0.924 5.274 4.350 0.000 0.000 0.311 127 T C -0.668 174.018 174.700 -0.022 0.000 1.183 127 T CA -0.038 62.048 62.100 -0.023 0.000 1.020 127 T CB 1.212 70.070 68.868 -0.016 0.000 1.165 127 T HN 2.068 nan 8.240 nan 0.000 0.482 128 L N -0.314 120.898 121.223 -0.019 0.000 2.671 128 L HA 1.067 5.407 4.340 0.000 0.000 0.259 128 L C -0.216 176.645 176.870 -0.014 0.000 1.021 128 L CA -0.975 53.855 54.840 -0.017 0.000 0.871 128 L CB 0.610 42.657 42.059 -0.020 0.000 1.472 128 L HN 1.644 nan 8.230 nan 0.000 0.410 129 A N 0.000 122.812 122.820 -0.013 0.000 2.254 129 A HA 0.000 4.320 4.320 0.000 0.000 0.244 129 A CA 0.000 52.031 52.037 -0.011 0.000 0.836 129 A CB 0.000 18.995 19.000 -0.009 0.000 0.831 129 A HN 0.000 nan 8.150 nan 0.000 0.486