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 1s9v_1_D DATA FIRST_RESID 2 DATA SEQUENCE VADHVASGVN LYQSYGPSGQ YTHEFDGDEQ FYVDLGRKET VWCLPVLRQF DATA SEQUENCE RXFDPQFALT NIAVLKHNLN SLIKRSNSTA ATNEVPEVTV FSKSPVTLGQ DATA SEQUENCE PNILIcLVDN IFPPVVNITW LSNGHSVTEG VSETSFLSKS DHSFFKISYL DATA SEQUENCE TLLPSAEESY DcKVEHWGLD KPLLKHW 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.066 176.094 -0.046 0.000 1.182 2 V CA 0.000 62.274 62.300 -0.043 0.000 1.235 2 V CB 0.000 31.801 31.823 -0.036 0.000 1.184 3 A N 2.462 125.245 122.820 -0.062 0.000 2.610 3 A HA 0.861 5.182 4.320 0.000 0.000 0.291 3 A C 0.029 177.539 177.584 -0.124 0.000 1.086 3 A CA -0.013 51.980 52.037 -0.074 0.000 0.677 3 A CB 1.735 20.702 19.000 -0.054 0.000 1.278 3 A HN 0.576 nan 8.150 nan 0.000 0.414 4 D N 0.058 120.352 120.400 -0.175 0.000 2.149 4 D HA 0.060 4.701 4.640 0.000 0.000 0.201 4 D C 0.088 176.058 176.300 -0.549 0.000 0.972 4 D CA 1.970 55.753 54.000 -0.362 0.000 0.835 4 D CB -0.063 40.481 40.800 -0.426 0.000 0.966 4 D HN 0.664 nan 8.370 nan 0.000 0.476 5 H N -1.694 117.321 119.070 -0.092 0.000 2.806 5 H HA 0.562 5.118 4.556 0.000 0.000 0.367 5 H C -1.092 174.089 175.328 -0.244 0.000 1.136 5 H CA -0.835 55.079 56.048 -0.223 0.000 1.178 5 H CB 2.501 32.148 29.762 -0.193 0.000 1.718 5 H HN -0.328 nan 8.280 nan 0.000 0.540 6 V N 1.770 121.547 119.914 -0.228 0.000 2.588 6 V HA 0.795 4.915 4.120 0.000 0.000 0.304 6 V C -0.577 175.358 176.094 -0.264 0.000 1.042 6 V CA -0.619 61.574 62.300 -0.178 0.000 0.877 6 V CB 1.566 33.318 31.823 -0.119 0.000 0.996 6 V HN 0.938 nan 8.190 nan 0.000 0.425 7 A N 3.257 126.003 122.820 -0.124 0.000 2.475 7 A HA 0.945 5.265 4.320 0.000 0.000 0.301 7 A C -0.429 177.130 177.584 -0.042 0.000 1.059 7 A CA -0.447 51.565 52.037 -0.041 0.000 0.710 7 A CB 2.174 21.269 19.000 0.158 0.000 1.288 7 A HN 0.681 nan 8.150 nan 0.000 0.408 8 S N -0.661 114.996 115.700 -0.073 0.000 2.798 8 S HA 0.708 5.178 4.470 0.000 0.000 0.312 8 S C 0.651 175.063 174.600 -0.313 0.000 1.122 8 S CA 0.090 58.211 58.200 -0.132 0.000 0.949 8 S CB 1.251 64.388 63.200 -0.106 0.000 1.235 8 S HN 2.144 nan 8.310 nan 0.000 0.552 9 G N 0.975 109.451 108.800 -0.541 0.000 2.741 9 G HA2 -0.091 3.870 3.960 0.000 0.000 0.341 9 G HA3 -0.091 3.870 3.960 0.000 0.000 0.341 9 G C -0.402 174.402 174.900 -0.159 0.000 0.174 9 G CA 0.103 45.097 45.100 -0.177 0.000 1.200 9 G HN 0.499 nan 8.290 nan 0.000 0.461 10 V N 5.167 124.924 119.914 -0.261 0.000 2.333 10 V HA 0.235 4.356 4.120 0.000 0.000 0.274 10 V C 0.315 176.358 176.094 -0.085 0.000 1.028 10 V CA -0.893 61.349 62.300 -0.096 0.000 0.851 10 V CB 0.976 32.767 31.823 -0.053 0.000 1.000 10 V HN 0.694 nan 8.190 nan 0.000 0.456 11 N N 4.855 123.595 118.700 0.067 0.000 2.400 11 N HA 0.622 5.362 4.740 0.000 0.000 0.288 11 N C -1.243 174.385 175.510 0.197 0.000 1.024 11 N CA -0.569 52.587 53.050 0.177 0.000 0.894 11 N CB 2.915 41.558 38.487 0.259 0.000 1.173 11 N HN 0.421 nan 8.380 nan 0.000 0.487 12 L N 2.991 124.337 121.223 0.206 0.000 2.436 12 L HA 0.521 4.861 4.340 0.000 0.000 0.268 12 L C -1.935 175.059 176.870 0.206 0.000 0.974 12 L CA -0.736 54.210 54.840 0.178 0.000 0.826 12 L CB 1.550 43.653 42.059 0.073 0.000 1.291 12 L HN 0.529 nan 8.230 nan 0.000 0.406 13 Y N 3.878 124.214 120.300 0.060 0.000 2.433 13 Y HA 0.633 5.183 4.550 0.000 0.000 0.337 13 Y C -1.396 174.522 175.900 0.029 0.000 1.026 13 Y CA -0.374 57.753 58.100 0.045 0.000 1.037 13 Y CB 1.659 40.155 38.460 0.061 0.000 1.245 13 Y HN 0.768 nan 8.280 nan 0.000 0.443 14 Q N 2.283 121.683 119.800 -0.667 0.000 2.423 14 Q HA 0.453 4.793 4.340 0.000 0.000 0.278 14 Q C -0.224 175.461 176.000 -0.525 0.000 1.097 14 Q CA -0.385 55.178 55.803 -0.400 0.000 0.809 14 Q CB 2.166 30.762 28.738 -0.236 0.000 1.391 14 Q HN 0.663 nan 8.270 nan 0.000 0.428 15 S N 0.900 116.487 115.700 -0.188 0.000 2.383 15 S HA -0.151 4.319 4.470 0.000 0.000 0.227 15 S C 0.587 175.151 174.600 -0.059 0.000 1.026 15 S CA 0.470 58.619 58.200 -0.085 0.000 0.981 15 S CB -0.499 62.716 63.200 0.025 0.000 0.818 15 S HN 0.615 nan 8.310 nan 0.000 0.472 16 Y N 3.323 123.561 120.300 -0.102 0.000 2.569 16 Y HA 0.419 4.970 4.550 0.000 0.000 0.332 16 Y C 1.290 177.150 175.900 -0.066 0.000 1.120 16 Y CA 0.838 58.918 58.100 -0.034 0.000 1.416 16 Y CB 0.029 38.544 38.460 0.093 0.000 1.210 16 Y HN 0.435 nan 8.280 nan 0.000 0.528 17 G N 4.781 113.209 108.800 -0.620 0.000 2.698 17 G HA2 -0.195 3.766 3.960 0.000 0.000 0.200 17 G HA3 -0.195 3.766 3.960 0.000 0.000 0.200 17 G C -1.966 172.789 174.900 -0.242 0.000 2.083 17 G CA -0.316 44.532 45.100 -0.420 0.000 1.629 17 G HN 0.751 nan 8.290 nan 0.000 0.565 18 P HA 0.632 nan 4.420 nan 0.000 0.279 18 P C -0.468 176.724 177.300 -0.180 0.000 1.252 18 P CA 0.676 63.657 63.100 -0.199 0.000 0.811 18 P CB 1.640 33.268 31.700 -0.119 0.000 1.035 19 S N -0.660 114.879 115.700 -0.268 0.000 2.627 19 S HA 0.883 5.353 4.470 0.000 0.000 0.283 19 S C -0.315 174.179 174.600 -0.176 0.000 1.127 19 S CA -0.589 57.522 58.200 -0.148 0.000 0.863 19 S CB 1.795 64.944 63.200 -0.084 0.000 1.121 19 S HN 0.806 nan 8.310 nan 0.000 0.479 20 G N -0.555 108.246 108.800 0.003 0.000 2.708 20 G HA2 0.677 4.637 3.960 0.000 0.000 0.289 20 G HA3 0.677 4.637 3.960 0.000 0.000 0.289 20 G C -2.025 172.940 174.900 0.109 0.000 1.416 20 G CA -0.737 44.423 45.100 0.100 0.000 0.829 20 G HN 0.858 nan 8.290 nan 0.000 0.480 21 Q N -1.030 118.862 119.800 0.153 0.000 2.386 21 Q HA 0.529 4.870 4.340 0.000 0.000 0.274 21 Q C -2.485 173.658 176.000 0.239 0.000 1.011 21 Q CA -0.867 55.034 55.803 0.163 0.000 0.867 21 Q CB 2.834 31.628 28.738 0.093 0.000 1.409 21 Q HN 0.657 nan 8.270 nan 0.000 0.395 22 Y N 2.248 122.643 120.300 0.158 0.000 2.354 22 Y HA 0.595 5.146 4.550 0.000 0.000 0.330 22 Y C -1.285 174.684 175.900 0.114 0.000 1.011 22 Y CA -0.014 58.189 58.100 0.172 0.000 1.099 22 Y CB 1.846 40.443 38.460 0.229 0.000 1.179 22 Y HN 0.731 nan 8.280 nan 0.000 0.442 23 T N 1.226 115.487 114.554 -0.489 0.000 2.812 23 T HA 0.534 4.885 4.350 0.000 0.000 0.294 23 T C -1.596 172.752 174.700 -0.587 0.000 1.159 23 T CA -0.928 60.910 62.100 -0.438 0.000 1.008 23 T CB 2.031 70.790 68.868 -0.181 0.000 1.289 23 T HN 0.735 nan 8.240 nan 0.000 0.514 24 H N -0.148 118.370 119.070 -0.921 0.000 2.600 24 H HA 0.529 5.085 4.556 0.000 0.000 0.357 24 H C -0.771 174.350 175.328 -0.344 0.000 1.106 24 H CA -0.755 54.873 56.048 -0.701 0.000 1.193 24 H CB 1.990 31.181 29.762 -0.952 0.000 1.594 24 H HN 0.619 nan 8.280 nan 0.000 0.526 25 E N 2.190 122.338 120.200 -0.088 0.000 2.277 25 E HA 0.328 4.678 4.350 0.000 0.000 0.266 25 E C -1.545 175.136 176.600 0.135 0.000 0.901 25 E CA -0.846 55.567 56.400 0.021 0.000 0.782 25 E CB 2.843 32.539 29.700 -0.006 0.000 1.228 25 E HN 0.261 nan 8.360 nan 0.000 0.424 26 F N 1.888 121.848 119.950 0.016 0.000 2.585 26 F HA 0.201 4.728 4.527 0.000 0.000 0.319 26 F C -0.890 174.944 175.800 0.058 0.000 1.165 26 F CA -0.669 57.349 58.000 0.029 0.000 0.949 26 F CB 1.159 40.178 39.000 0.032 0.000 1.218 26 F HN 0.412 nan 8.300 nan 0.000 0.453 27 D N 4.432 124.592 120.400 -0.400 0.000 2.708 27 D HA -0.167 4.473 4.640 0.000 0.000 0.236 27 D C 1.196 177.496 176.300 0.002 0.000 1.146 27 D CA 2.037 55.919 54.000 -0.196 0.000 0.662 27 D CB -1.059 39.669 40.800 -0.119 0.000 1.059 27 D HN 1.307 nan 8.370 nan 0.000 0.428 28 G N -0.841 107.978 108.800 0.032 0.000 2.179 28 G HA2 -0.284 3.677 3.960 0.000 0.000 0.260 28 G HA3 -0.284 3.677 3.960 0.000 0.000 0.260 28 G C -0.152 174.856 174.900 0.179 0.000 0.977 28 G CA 0.391 45.567 45.100 0.125 0.000 0.641 28 G HN 0.480 nan 8.290 nan 0.000 0.533 29 D N 0.271 120.766 120.400 0.158 0.000 2.248 29 D HA 0.403 5.044 4.640 0.000 0.000 0.246 29 D C 0.020 176.404 176.300 0.140 0.000 1.027 29 D CA -0.463 53.638 54.000 0.168 0.000 0.853 29 D CB 1.553 42.463 40.800 0.184 0.000 1.243 29 D HN 0.393 nan 8.370 nan 0.000 0.462 30 E N 1.399 121.666 120.200 0.113 0.000 2.217 30 E HA -0.001 4.349 4.350 0.000 0.000 0.279 30 E C 0.492 177.168 176.600 0.126 0.000 1.068 30 E CA 0.105 56.553 56.400 0.079 0.000 0.882 30 E CB 0.711 30.450 29.700 0.065 0.000 1.039 30 E HN 0.319 nan 8.360 nan 0.000 0.418 31 Q N 3.433 123.294 119.800 0.103 0.000 2.163 31 Q HA 0.078 4.418 4.340 0.000 0.000 0.198 31 Q C -0.247 175.956 176.000 0.338 0.000 0.954 31 Q CA 0.910 56.851 55.803 0.231 0.000 0.851 31 Q CB 0.156 29.054 28.738 0.268 0.000 0.928 31 Q HN 0.606 nan 8.270 nan 0.000 0.459 32 F N -2.147 117.826 119.950 0.038 0.000 2.799 32 F HA 0.452 4.979 4.527 0.000 0.000 0.316 32 F C -1.751 173.985 175.800 -0.106 0.000 1.155 32 F CA -1.921 55.985 58.000 -0.157 0.000 0.916 32 F CB 0.524 39.161 39.000 -0.606 0.000 1.294 32 F HN -0.039 nan 8.300 nan 0.000 0.447 33 Y N -0.181 120.192 120.300 0.120 0.000 2.609 33 Y HA 0.874 5.424 4.550 0.000 0.000 0.342 33 Y C -2.115 173.904 175.900 0.198 0.000 1.058 33 Y CA -1.995 56.159 58.100 0.091 0.000 1.055 33 Y CB 1.538 40.018 38.460 0.032 0.000 1.292 33 Y HN 0.605 nan 8.280 nan 0.000 0.476 34 V N 2.682 122.835 119.914 0.399 0.000 2.384 34 V HA 0.181 4.302 4.120 0.000 0.000 0.287 34 V C -0.607 175.690 176.094 0.338 0.000 1.020 34 V CA -0.761 61.686 62.300 0.245 0.000 0.850 34 V CB 1.322 33.319 31.823 0.289 0.000 0.987 34 V HN 0.868 nan 8.190 nan 0.000 0.436 35 D N 4.499 125.039 120.400 0.233 0.000 2.344 35 D HA 0.141 4.781 4.640 0.000 0.000 0.253 35 D C 1.048 177.448 176.300 0.166 0.000 1.255 35 D CA 0.013 54.175 54.000 0.270 0.000 0.894 35 D CB 1.263 42.191 40.800 0.214 0.000 1.067 35 D HN 0.462 nan 8.370 nan 0.000 0.492 36 L N 3.353 124.676 121.223 0.166 0.000 2.093 36 L HA -0.047 4.293 4.340 0.000 0.000 0.208 36 L C 2.511 179.433 176.870 0.087 0.000 1.085 36 L CA 1.226 56.141 54.840 0.124 0.000 0.755 36 L CB -0.264 41.876 42.059 0.135 0.000 0.904 36 L HN 0.464 nan 8.230 nan 0.000 0.435 37 G N -0.152 108.698 108.800 0.084 0.000 2.403 37 G HA2 -0.156 3.804 3.960 0.000 0.000 0.216 37 G HA3 -0.156 3.804 3.960 0.000 0.000 0.216 37 G C 1.715 176.646 174.900 0.052 0.000 1.154 37 G CA 0.135 45.272 45.100 0.061 0.000 0.784 37 G HN 0.301 nan 8.290 nan 0.000 0.538 38 R N -0.317 120.220 120.500 0.061 0.000 2.334 38 R HA 0.226 4.567 4.340 0.000 0.000 0.216 38 R C 0.636 176.959 176.300 0.037 0.000 0.905 38 R CA 0.142 56.270 56.100 0.046 0.000 1.064 38 R CB 0.151 30.482 30.300 0.051 0.000 1.046 38 R HN 0.264 nan 8.270 nan 0.000 0.508 39 K N 2.382 122.808 120.400 0.044 0.000 3.257 39 K HA -0.196 4.124 4.320 0.000 0.000 0.270 39 K C -1.245 175.364 176.600 0.015 0.000 0.984 39 K CA 1.058 57.364 56.287 0.031 0.000 0.739 39 K CB -1.006 31.504 32.500 0.017 0.000 1.351 39 K HN 0.538 nan 8.250 nan 0.000 0.463 40 E N -0.447 119.760 120.200 0.012 0.000 2.314 40 E HA 0.351 4.701 4.350 0.000 0.000 0.272 40 E C -0.993 175.548 176.600 -0.098 0.000 0.884 40 E CA -1.187 55.194 56.400 -0.030 0.000 0.753 40 E CB 1.663 31.348 29.700 -0.025 0.000 1.213 40 E HN 0.045 nan 8.360 nan 0.000 0.432 41 T N 1.695 116.150 114.554 -0.166 0.000 2.780 41 T HA 0.302 4.652 4.350 0.000 0.000 0.294 41 T C -0.374 174.021 174.700 -0.509 0.000 0.949 41 T CA -0.431 61.443 62.100 -0.375 0.000 1.074 41 T CB 0.755 69.334 68.868 -0.482 0.000 0.910 41 T HN 0.315 nan 8.240 nan 0.000 0.501 42 V N 4.263 123.761 119.914 -0.693 0.000 2.376 42 V HA 0.337 4.457 4.120 0.000 0.000 0.287 42 V C -0.660 175.136 176.094 -0.497 0.000 1.015 42 V CA -1.282 60.655 62.300 -0.603 0.000 0.834 42 V CB 0.778 32.088 31.823 -0.855 0.000 1.001 42 V HN 0.865 nan 8.190 nan 0.000 0.428 43 W N 3.045 124.297 121.300 -0.081 0.000 2.238 43 W HA 0.367 5.027 4.660 0.000 0.000 0.321 43 W C 1.049 177.607 176.519 0.065 0.000 1.293 43 W CA -0.476 56.889 57.345 0.035 0.000 1.204 43 W CB 0.740 30.205 29.460 0.008 0.000 1.167 43 W HN 0.553 nan 8.180 nan 0.000 0.553 44 C N 2.336 121.839 119.300 0.338 0.000 2.735 44 C HA 0.256 4.716 4.460 0.000 0.000 0.271 44 C C 0.744 175.859 174.990 0.208 0.000 1.281 44 C CA -0.227 58.937 59.018 0.243 0.000 1.719 44 C CB -0.780 27.097 27.740 0.229 0.000 2.024 44 C HN 0.512 nan 8.230 nan 0.000 0.566 45 L N 1.668 123.042 121.223 0.250 0.000 2.316 45 L HA 0.305 4.646 4.340 0.000 0.000 0.280 45 L C -1.713 175.222 176.870 0.108 0.000 1.006 45 L CA -1.782 53.154 54.840 0.160 0.000 0.836 45 L CB 2.057 44.214 42.059 0.163 0.000 1.221 45 L HN -0.062 nan 8.230 nan 0.000 0.418 46 P HA -0.247 nan 4.420 nan 0.000 0.217 46 P C 1.694 178.927 177.300 -0.113 0.000 1.162 46 P CA 1.588 64.677 63.100 -0.019 0.000 0.901 46 P CB 0.093 31.780 31.700 -0.021 0.000 0.793 47 V N -3.786 116.059 119.914 -0.115 0.000 2.688 47 V HA -0.186 3.934 4.120 0.000 0.000 0.256 47 V C 1.911 177.789 176.094 -0.360 0.000 1.084 47 V CA 1.687 63.866 62.300 -0.202 0.000 1.103 47 V CB -1.609 30.128 31.823 -0.144 0.000 0.688 47 V HN -0.024 nan 8.190 nan 0.000 0.480 48 L N -0.112 120.924 121.223 -0.311 0.000 2.599 48 L HA 0.191 4.531 4.340 0.000 0.000 0.230 48 L C 2.530 178.680 176.870 -1.201 0.000 1.141 48 L CA 1.084 55.613 54.840 -0.518 0.000 0.877 48 L CB -0.941 41.090 42.059 -0.047 0.000 1.009 48 L HN 0.265 nan 8.230 nan 0.000 0.447 49 R N -0.323 119.633 120.500 -0.907 0.000 2.285 49 R HA -0.152 4.189 4.340 0.000 0.000 0.213 49 R C 1.923 177.786 176.300 -0.728 0.000 1.068 49 R CA 0.842 56.368 56.100 -0.957 0.000 1.004 49 R CB -0.109 29.951 30.300 -0.400 0.000 0.873 49 R HN 0.630 nan 8.270 nan 0.000 0.467 50 Q N -0.341 119.008 119.800 -0.751 0.000 2.297 50 Q HA -0.030 4.311 4.340 0.000 0.000 0.204 50 Q C -0.085 175.585 176.000 -0.549 0.000 0.962 50 Q CA 0.668 56.105 55.803 -0.611 0.000 0.879 50 Q CB 0.022 28.354 28.738 -0.677 0.000 0.947 50 Q HN 0.068 nan 8.270 nan 0.000 0.462 51 F N 1.091 120.745 119.950 -0.495 0.000 2.362 51 F HA 0.515 5.043 4.527 0.000 0.000 0.311 51 F C 0.834 176.540 175.800 -0.156 0.000 1.161 51 F CA -0.908 56.898 58.000 -0.323 0.000 1.085 51 F CB 0.733 39.531 39.000 -0.336 0.000 1.311 51 F HN -0.135 nan 8.300 nan 0.000 0.524 55 D N 8.545 128.630 120.400 -0.524 0.000 2.363 55 D HA 0.184 4.824 4.640 0.000 0.000 0.263 55 D C -1.464 174.649 176.300 -0.312 0.000 1.258 55 D CA -1.764 52.039 54.000 -0.328 0.000 0.907 55 D CB 1.375 42.011 40.800 -0.274 0.000 1.107 55 D HN 0.309 nan 8.370 nan 0.000 0.495 56 P HA -0.190 nan 4.420 nan 0.000 0.225 56 P C 1.072 178.358 177.300 -0.024 0.000 1.148 56 P CA 0.714 63.812 63.100 -0.003 0.000 0.779 56 P CB 0.456 32.158 31.700 0.003 0.000 0.780 57 Q N -0.463 119.302 119.800 -0.059 0.000 2.297 57 Q HA -0.110 4.230 4.340 0.000 0.000 0.204 57 Q C 1.819 177.772 176.000 -0.079 0.000 0.962 57 Q CA 0.938 56.705 55.803 -0.059 0.000 0.879 57 Q CB -1.247 27.456 28.738 -0.059 0.000 0.947 57 Q HN 0.159 nan 8.270 nan 0.000 0.462 58 F N 0.068 119.885 119.950 -0.222 0.000 2.134 58 F HA -0.087 4.440 4.527 0.000 0.000 0.299 58 F C 1.850 177.526 175.800 -0.207 0.000 1.097 58 F CA 1.524 59.398 58.000 -0.211 0.000 1.264 58 F CB -0.515 38.299 39.000 -0.310 0.000 1.001 58 F HN 0.147 nan 8.300 nan 0.000 0.479 59 A N 0.803 123.566 122.820 -0.095 0.000 1.873 59 A HA -0.101 4.219 4.320 0.000 0.000 0.215 59 A C 2.224 179.735 177.584 -0.122 0.000 1.186 59 A CA 1.494 53.350 52.037 -0.301 0.000 0.616 59 A CB -1.073 17.753 19.000 -0.290 0.000 0.823 59 A HN 0.395 nan 8.150 nan 0.000 0.442 60 L N -0.162 121.018 121.223 -0.072 0.000 2.012 60 L HA -0.175 4.165 4.340 0.000 0.000 0.210 60 L C 2.711 179.529 176.870 -0.087 0.000 1.073 60 L CA 2.507 57.322 54.840 -0.040 0.000 0.748 60 L CB -1.952 40.089 42.059 -0.030 0.000 0.891 60 L HN 0.377 nan 8.230 nan 0.000 0.431 61 T N -0.595 113.864 114.554 -0.157 0.000 2.777 61 T HA -0.151 4.199 4.350 0.000 0.000 0.266 61 T C 1.765 176.333 174.700 -0.220 0.000 1.040 61 T CA 1.444 63.428 62.100 -0.193 0.000 1.141 61 T CB -0.181 68.540 68.868 -0.245 0.000 0.868 61 T HN 0.224 nan 8.240 nan 0.000 0.444 62 N N 0.847 119.364 118.700 -0.304 0.000 2.120 62 N HA -0.028 4.712 4.740 0.000 0.000 0.188 62 N C 1.633 177.113 175.510 -0.050 0.000 1.024 62 N CA 0.783 53.702 53.050 -0.219 0.000 0.852 62 N CB -0.280 38.073 38.487 -0.224 0.000 1.003 62 N HN 0.199 nan 8.380 nan 0.000 0.424 63 I N 0.513 121.082 120.570 -0.002 0.000 2.394 63 I HA -0.106 4.064 4.170 0.000 0.000 0.251 63 I C 2.093 178.155 176.117 -0.092 0.000 1.136 63 I CA 0.705 62.031 61.300 0.044 0.000 1.425 63 I CB -1.561 36.516 38.000 0.129 0.000 1.079 63 I HN 0.083 nan 8.210 nan 0.000 0.425 64 A N 0.610 123.368 122.820 -0.103 0.000 1.933 64 A HA -0.115 4.205 4.320 0.000 0.000 0.218 64 A C 2.531 180.037 177.584 -0.130 0.000 1.175 64 A CA 1.446 53.400 52.037 -0.138 0.000 0.628 64 A CB -0.786 18.155 19.000 -0.098 0.000 0.814 64 A HN 0.243 nan 8.150 nan 0.000 0.444 65 V N 0.357 120.209 119.914 -0.104 0.000 2.358 65 V HA -0.232 3.888 4.120 0.000 0.000 0.246 65 V C 2.518 178.596 176.094 -0.027 0.000 1.047 65 V CA 1.765 64.024 62.300 -0.068 0.000 1.035 65 V CB -0.717 31.059 31.823 -0.078 0.000 0.658 65 V HN 0.570 nan 8.190 nan 0.000 0.452 66 L N -0.166 121.027 121.223 -0.051 0.000 2.083 66 L HA -0.203 4.137 4.340 0.000 0.000 0.209 66 L C 2.564 179.344 176.870 -0.151 0.000 1.083 66 L CA 1.826 56.652 54.840 -0.024 0.000 0.752 66 L CB -0.767 41.329 42.059 0.062 0.000 0.899 66 L HN 0.361 nan 8.230 nan 0.000 0.433 67 K N -0.382 119.753 120.400 -0.442 0.000 2.002 67 K HA -0.264 4.057 4.320 0.000 0.000 0.209 67 K C 2.355 178.828 176.600 -0.211 0.000 1.048 67 K CA 1.500 57.372 56.287 -0.691 0.000 0.930 67 K CB -0.261 31.775 32.500 -0.774 0.000 0.714 67 K HN 0.325 nan 8.250 nan 0.000 0.438 68 H N 0.709 119.666 119.070 -0.188 0.000 2.319 68 H HA -0.117 4.439 4.556 0.000 0.000 0.299 68 H C 1.603 176.898 175.328 -0.055 0.000 1.092 68 H CA 2.070 58.060 56.048 -0.097 0.000 1.302 68 H CB 0.057 29.770 29.762 -0.081 0.000 1.373 68 H HN 0.259 nan 8.280 nan 0.000 0.497 69 N N 0.772 119.530 118.700 0.096 0.000 2.142 69 N HA -0.124 4.617 4.740 0.000 0.000 0.186 69 N C 2.172 177.686 175.510 0.006 0.000 1.023 69 N CA 0.892 53.981 53.050 0.066 0.000 0.852 69 N CB -0.590 37.953 38.487 0.094 0.000 0.998 69 N HN 0.286 nan 8.380 nan 0.000 0.424 70 L N 1.324 122.562 121.223 0.024 0.000 2.042 70 L HA -0.105 4.235 4.340 0.000 0.000 0.210 70 L C 1.328 178.213 176.870 0.025 0.000 1.076 70 L CA 1.688 56.569 54.840 0.067 0.000 0.749 70 L CB -0.774 41.390 42.059 0.174 0.000 0.893 70 L HN 0.216 nan 8.230 nan 0.000 0.432 71 N N -1.553 117.128 118.700 -0.032 0.000 2.149 71 N HA -0.214 4.526 4.740 0.000 0.000 0.188 71 N C 1.881 177.344 175.510 -0.078 0.000 1.019 71 N CA 1.227 54.241 53.050 -0.060 0.000 0.857 71 N CB -0.144 38.269 38.487 -0.123 0.000 0.997 71 N HN 0.381 nan 8.380 nan 0.000 0.426 72 S N 0.376 116.008 115.700 -0.114 0.000 2.371 72 S HA 0.022 4.492 4.470 0.000 0.000 0.224 72 S C 1.811 176.393 174.600 -0.029 0.000 1.029 72 S CA 0.513 58.663 58.200 -0.084 0.000 0.978 72 S CB -0.068 63.074 63.200 -0.095 0.000 0.833 72 S HN 0.088 nan 8.310 nan 0.000 0.466 73 L N 1.797 123.015 121.223 -0.009 0.000 2.083 73 L HA 0.055 4.395 4.340 0.000 0.000 0.209 73 L C 2.151 179.032 176.870 0.017 0.000 1.083 73 L CA 1.398 56.246 54.840 0.013 0.000 0.752 73 L CB -0.739 41.339 42.059 0.031 0.000 0.899 73 L HN 0.377 nan 8.230 nan 0.000 0.433 74 I N -0.823 119.759 120.570 0.019 0.000 2.163 74 I HA -0.377 3.793 4.170 0.000 0.000 0.243 74 I C 2.373 178.497 176.117 0.011 0.000 1.085 74 I CA 1.427 62.741 61.300 0.022 0.000 1.347 74 I CB -0.312 37.703 38.000 0.025 0.000 1.044 74 I HN 0.272 nan 8.210 nan 0.000 0.408 75 K N 0.624 121.023 120.400 -0.000 0.000 1.984 75 K HA -0.096 4.224 4.320 0.000 0.000 0.209 75 K C 2.068 178.668 176.600 -0.000 0.000 1.046 75 K CA 1.199 57.483 56.287 -0.004 0.000 0.934 75 K CB -0.255 32.237 32.500 -0.014 0.000 0.717 75 K HN 0.212 nan 8.250 nan 0.000 0.438 76 R N 1.070 121.569 120.500 -0.001 0.000 2.357 76 R HA -0.035 4.305 4.340 0.000 0.000 0.202 76 R C 1.574 177.878 176.300 0.008 0.000 1.047 76 R CA 1.129 57.231 56.100 0.003 0.000 1.034 76 R CB -0.097 30.205 30.300 0.003 0.000 0.875 76 R HN 0.245 nan 8.270 nan 0.000 0.473 77 S N -0.518 115.189 115.700 0.011 0.000 2.578 77 S HA 0.038 4.508 4.470 0.000 0.000 0.231 77 S C 0.365 174.973 174.600 0.013 0.000 0.994 77 S CA -0.401 57.808 58.200 0.015 0.000 0.956 77 S CB 0.169 63.383 63.200 0.023 0.000 0.870 77 S HN 0.334 nan 8.310 nan 0.000 0.494 78 N N 2.644 121.350 118.700 0.009 0.000 2.738 78 N HA -0.223 4.517 4.740 0.000 0.000 0.249 78 N C 0.030 175.545 175.510 0.008 0.000 1.047 78 N CA 0.984 54.038 53.050 0.007 0.000 0.707 78 N CB -2.170 36.321 38.487 0.006 0.000 0.937 78 N HN 1.189 nan 8.380 nan 0.000 0.545 79 S N -3.137 112.569 115.700 0.010 0.000 3.524 79 S HA -0.241 4.229 4.470 0.000 0.000 0.377 79 S C 0.089 174.699 174.600 0.016 0.000 0.949 79 S CA 1.048 59.256 58.200 0.013 0.000 1.264 79 S CB -2.314 60.890 63.200 0.006 0.000 0.918 79 S HN 0.513 nan 8.310 nan 0.000 0.517 80 T N 2.466 117.034 114.554 0.024 0.000 2.727 80 T HA 0.609 4.959 4.350 0.000 0.000 0.295 80 T C 0.818 175.544 174.700 0.043 0.000 0.915 80 T CA 0.324 62.442 62.100 0.030 0.000 1.066 80 T CB 0.993 69.881 68.868 0.033 0.000 0.891 80 T HN 1.018 nan 8.240 nan 0.000 0.516 81 A N 3.278 126.120 122.820 0.037 0.000 2.272 81 A HA 0.784 5.104 4.320 0.000 0.000 0.275 81 A C 0.755 178.391 177.584 0.086 0.000 1.096 81 A CA -0.737 51.328 52.037 0.045 0.000 0.822 81 A CB 0.106 19.111 19.000 0.009 0.000 1.088 81 A HN 0.966 nan 8.150 nan 0.000 0.495 82 A N 0.251 123.142 122.820 0.118 0.000 2.386 82 A HA 0.528 4.848 4.320 0.000 0.000 0.248 82 A C 0.488 178.196 177.584 0.206 0.000 1.082 82 A CA 0.163 52.341 52.037 0.235 0.000 0.789 82 A CB -0.294 18.854 19.000 0.246 0.000 1.025 82 A HN 0.806 nan 8.150 nan 0.000 0.490 83 T N 3.238 117.964 114.554 0.287 0.000 2.767 83 T HA 0.241 4.591 4.350 0.000 0.000 0.288 83 T C -0.013 174.870 174.700 0.306 0.000 0.963 83 T CA -0.533 61.699 62.100 0.219 0.000 1.019 83 T CB 0.229 69.193 68.868 0.160 0.000 0.923 83 T HN 0.619 nan 8.240 nan 0.000 0.468 84 N N 4.225 123.065 118.700 0.233 0.000 2.452 84 N HA 0.093 4.833 4.740 0.000 0.000 0.266 84 N C 0.266 175.941 175.510 0.276 0.000 1.175 84 N CA -0.031 53.193 53.050 0.290 0.000 0.945 84 N CB 0.766 39.397 38.487 0.240 0.000 1.063 84 N HN 0.562 nan 8.380 nan 0.000 0.472 85 E N 0.694 121.088 120.200 0.323 0.000 2.280 85 E HA 0.312 4.662 4.350 0.000 0.000 0.261 85 E C -0.208 176.488 176.600 0.160 0.000 1.088 85 E CA -0.723 55.801 56.400 0.206 0.000 0.915 85 E CB 1.636 31.451 29.700 0.192 0.000 1.141 85 E HN 0.130 nan 8.360 nan 0.000 0.433 86 V N 3.458 123.427 119.914 0.091 0.000 2.383 86 V HA 0.204 4.324 4.120 0.000 0.000 0.275 86 V C -2.114 173.978 176.094 -0.003 0.000 1.036 86 V CA -1.647 60.689 62.300 0.060 0.000 0.889 86 V CB 1.041 32.897 31.823 0.054 0.000 0.985 86 V HN 0.448 nan 8.190 nan 0.000 0.459 87 P HA 0.232 nan 4.420 nan 0.000 0.272 87 P C -0.625 176.656 177.300 -0.032 0.000 1.223 87 P CA -0.265 62.780 63.100 -0.092 0.000 0.784 87 P CB 0.711 32.305 31.700 -0.176 0.000 0.923 88 E N 1.460 121.648 120.200 -0.019 0.000 2.165 88 E HA 0.403 4.753 4.350 0.000 0.000 0.266 88 E C -1.490 175.110 176.600 -0.001 0.000 0.889 88 E CA -0.725 55.673 56.400 -0.004 0.000 0.756 88 E CB 0.886 30.586 29.700 -0.000 0.000 1.131 88 E HN 0.061 nan 8.360 nan 0.000 0.411 89 V N 3.612 123.526 119.914 -0.000 0.000 2.513 89 V HA 0.506 4.626 4.120 0.000 0.000 0.299 89 V C -0.241 175.874 176.094 0.035 0.000 1.035 89 V CA -0.538 61.761 62.300 -0.003 0.000 0.889 89 V CB 1.921 33.722 31.823 -0.036 0.000 0.988 89 V HN 0.750 nan 8.190 nan 0.000 0.440 90 T N 3.504 118.098 114.554 0.067 0.000 2.921 90 T HA 0.590 4.940 4.350 0.000 0.000 0.297 90 T C -0.779 174.040 174.700 0.198 0.000 1.013 90 T CA -0.415 61.777 62.100 0.153 0.000 0.990 90 T CB 1.837 70.823 68.868 0.197 0.000 1.023 90 T HN 0.350 nan 8.240 nan 0.000 0.447 91 V N 4.959 125.014 119.914 0.234 0.000 2.555 91 V HA 0.880 5.000 4.120 0.000 0.000 0.302 91 V C -0.797 175.526 176.094 0.382 0.000 1.038 91 V CA -0.773 61.637 62.300 0.184 0.000 0.887 91 V CB 0.961 32.894 31.823 0.183 0.000 0.991 91 V HN 0.907 nan 8.190 nan 0.000 0.434 92 F N 1.356 121.381 119.950 0.125 0.000 2.741 92 F HA 0.813 5.340 4.527 0.000 0.000 0.313 92 F C -0.245 175.541 175.800 -0.023 0.000 1.153 92 F CA -0.965 57.131 58.000 0.160 0.000 0.931 92 F CB 1.321 40.403 39.000 0.137 0.000 1.335 92 F HN 0.432 nan 8.300 nan 0.000 0.460 93 S N 0.133 115.944 115.700 0.184 0.000 2.654 93 S HA 0.365 4.835 4.470 0.000 0.000 0.283 93 S C 0.502 175.171 174.600 0.115 0.000 1.180 93 S CA -0.428 57.737 58.200 -0.057 0.000 1.021 93 S CB 1.955 65.168 63.200 0.021 0.000 1.018 93 S HN 1.029 nan 8.310 nan 0.000 0.532 94 K N 0.699 121.099 120.400 -0.001 0.000 2.103 94 K HA 0.089 4.409 4.320 0.000 0.000 0.204 94 K C 0.204 176.854 176.600 0.083 0.000 1.052 94 K CA 0.796 57.127 56.287 0.073 0.000 0.945 94 K CB -0.030 32.467 32.500 -0.004 0.000 0.722 94 K HN 0.635 nan 8.250 nan 0.000 0.443 95 S N 0.380 116.111 115.700 0.051 0.000 2.709 95 S HA 0.468 4.938 4.470 0.000 0.000 0.302 95 S C -2.757 171.895 174.600 0.086 0.000 1.127 95 S CA -1.394 56.840 58.200 0.058 0.000 0.905 95 S CB 1.923 65.139 63.200 0.026 0.000 1.151 95 S HN -0.026 nan 8.310 nan 0.000 0.510 96 P HA 0.227 nan 4.420 nan 0.000 0.271 96 P C -1.191 176.172 177.300 0.104 0.000 1.218 96 P CA -0.363 62.795 63.100 0.096 0.000 0.780 96 P CB 0.335 32.076 31.700 0.069 0.000 0.901 97 V N 2.783 122.781 119.914 0.141 0.000 2.488 97 V HA 0.377 4.497 4.120 0.000 0.000 0.277 97 V C 0.596 176.751 176.094 0.101 0.000 1.046 97 V CA 0.211 62.605 62.300 0.155 0.000 0.986 97 V CB 0.444 32.411 31.823 0.241 0.000 0.989 97 V HN 0.742 nan 8.190 nan 0.000 0.475 98 T N 3.268 117.872 114.554 0.083 0.000 2.937 98 T HA 0.555 4.905 4.350 0.000 0.000 0.297 98 T C -0.638 174.098 174.700 0.060 0.000 0.991 98 T CA -0.751 61.385 62.100 0.060 0.000 0.990 98 T CB 0.789 69.683 68.868 0.043 0.000 0.991 98 T HN 0.339 nan 8.240 nan 0.000 0.440 99 L N 3.550 124.808 121.223 0.058 0.000 2.640 99 L HA 0.303 4.644 4.340 0.000 0.000 0.280 99 L C 1.740 178.636 176.870 0.044 0.000 1.229 99 L CA 1.479 56.353 54.840 0.057 0.000 0.919 99 L CB -0.250 41.838 42.059 0.048 0.000 1.168 99 L HN 1.271 nan 8.230 nan 0.000 0.496 100 G N 1.895 110.721 108.800 0.045 0.000 2.217 100 G HA2 -0.273 3.687 3.960 0.000 0.000 0.246 100 G HA3 -0.273 3.687 3.960 0.000 0.000 0.246 100 G C 0.247 175.161 174.900 0.022 0.000 0.990 100 G CA 0.202 45.321 45.100 0.031 0.000 0.627 100 G HN 0.659 nan 8.290 nan 0.000 0.522 101 Q N 1.430 121.245 119.800 0.025 0.000 2.322 101 Q HA 0.487 4.827 4.340 0.000 0.000 0.256 101 Q C -2.638 173.362 176.000 0.000 0.000 0.960 101 Q CA -1.912 53.899 55.803 0.013 0.000 0.934 101 Q CB 1.317 30.066 28.738 0.019 0.000 1.200 101 Q HN 0.197 nan 8.270 nan 0.000 0.435 102 P HA 0.059 nan 4.420 nan 0.000 0.264 102 P C -0.791 176.474 177.300 -0.059 0.000 1.193 102 P CA 0.248 63.324 63.100 -0.040 0.000 0.763 102 P CB 0.589 32.263 31.700 -0.042 0.000 0.810 103 N N 2.362 121.003 118.700 -0.099 0.000 3.102 103 N HA 0.566 5.306 4.740 0.000 0.000 0.299 103 N C -1.408 173.972 175.510 -0.217 0.000 1.482 103 N CA -0.588 52.383 53.050 -0.131 0.000 0.785 103 N CB 1.502 39.919 38.487 -0.117 0.000 1.680 103 N HN 0.128 nan 8.380 nan 0.000 0.594 104 I N 1.822 122.241 120.570 -0.252 0.000 2.512 104 I HA 0.318 4.488 4.170 0.000 0.000 0.287 104 I C -0.613 175.252 176.117 -0.420 0.000 1.069 104 I CA -0.536 60.575 61.300 -0.314 0.000 1.056 104 I CB 2.225 40.103 38.000 -0.204 0.000 1.229 104 I HN 0.251 nan 8.210 nan 0.000 0.429 105 L N 6.673 127.509 121.223 -0.644 0.000 2.292 105 L HA 0.542 4.882 4.340 0.000 0.000 0.284 105 L C -0.426 176.155 176.870 -0.480 0.000 1.065 105 L CA -0.525 53.855 54.840 -0.767 0.000 0.806 105 L CB 1.337 42.722 42.059 -1.122 0.000 1.175 105 L HN 0.445 nan 8.230 nan 0.000 0.431 106 I N 2.683 122.982 120.570 -0.452 0.000 2.378 106 I HA 0.230 4.400 4.170 0.000 0.000 0.291 106 I C -0.408 175.492 176.117 -0.363 0.000 0.992 106 I CA -0.341 60.695 61.300 -0.439 0.000 1.154 106 I CB 1.989 39.505 38.000 -0.808 0.000 1.315 106 I HN 0.548 nan 8.210 nan 0.000 0.448 107 c N 8.359 126.893 118.600 -0.111 0.000 2.264 107 c HA 0.450 5.020 4.570 0.000 0.000 0.322 107 c C -0.245 173.738 174.090 -0.179 0.000 1.210 107 c CA -0.630 55.578 56.329 -0.202 0.000 1.539 107 c CB -0.077 42.118 42.510 -0.525 0.000 2.167 107 c HN 0.727 nan 8.230 nan 0.000 0.463 108 L N 7.739 128.928 121.223 -0.057 0.000 2.264 108 L HA 0.607 4.947 4.340 0.000 0.000 0.289 108 L C -0.845 176.042 176.870 0.030 0.000 1.044 108 L CA 0.008 54.877 54.840 0.048 0.000 0.807 108 L CB 1.424 43.605 42.059 0.203 0.000 1.192 108 L HN 0.517 nan 8.230 nan 0.000 0.425 109 V N 4.959 124.893 119.914 0.033 0.000 2.313 109 V HA 0.314 4.434 4.120 0.000 0.000 0.278 109 V C -0.067 176.095 176.094 0.114 0.000 1.017 109 V CA -0.682 61.631 62.300 0.022 0.000 0.823 109 V CB 1.305 33.106 31.823 -0.037 0.000 1.010 109 V HN 0.667 nan 8.190 nan 0.000 0.443 110 D N 3.237 123.687 120.400 0.084 0.000 2.385 110 D HA 0.245 4.885 4.640 0.000 0.000 0.254 110 D C 0.730 177.080 176.300 0.084 0.000 1.053 110 D CA -0.362 53.705 54.000 0.111 0.000 0.992 110 D CB 0.983 41.791 40.800 0.014 0.000 1.145 110 D HN 0.636 nan 8.370 nan 0.000 0.523 111 N N 0.790 119.554 118.700 0.107 0.000 2.714 111 N HA -0.199 4.542 4.740 0.000 0.000 0.253 111 N C -0.874 174.685 175.510 0.083 0.000 1.024 111 N CA -0.001 53.099 53.050 0.083 0.000 0.726 111 N CB -0.883 37.623 38.487 0.032 0.000 0.908 111 N HN 0.348 nan 8.380 nan 0.000 0.542 112 I N 1.447 122.114 120.570 0.161 0.000 2.331 112 I HA 0.456 4.626 4.170 0.000 0.000 0.292 112 I C -0.266 176.036 176.117 0.308 0.000 0.998 112 I CA -0.373 60.983 61.300 0.093 0.000 1.267 112 I CB 0.843 38.942 38.000 0.164 0.000 1.386 112 I HN 0.122 nan 8.210 nan 0.000 0.476 113 F N 8.885 128.866 119.950 0.052 0.000 2.656 113 F HA 0.322 4.849 4.527 0.000 0.000 0.326 113 F C -2.653 173.306 175.800 0.265 0.000 1.109 113 F CA -1.243 56.856 58.000 0.166 0.000 1.086 113 F CB 1.788 40.890 39.000 0.170 0.000 1.324 113 F HN 0.215 nan 8.300 nan 0.000 0.511 114 P HA 0.184 nan 4.420 nan 0.000 0.272 114 P C -2.670 174.271 177.300 -0.599 0.000 1.240 114 P CA -1.256 61.208 63.100 -1.061 0.000 0.791 114 P CB 0.279 31.591 31.700 -0.647 0.000 0.978 115 P HA 0.061 nan 4.420 nan 0.000 0.238 115 P C -0.695 176.005 177.300 -1.000 0.000 1.729 115 P CA 0.390 62.691 63.100 -1.331 0.000 1.055 115 P CB -0.346 30.157 31.700 -1.994 0.000 1.980 116 V N 2.595 122.205 119.914 -0.506 0.000 2.567 116 V HA 0.441 4.561 4.120 0.000 0.000 0.298 116 V C -0.176 175.761 176.094 -0.262 0.000 1.047 116 V CA -0.717 61.338 62.300 -0.407 0.000 0.880 116 V CB 2.632 33.915 31.823 -0.901 0.000 1.009 116 V HN 0.148 nan 8.190 nan 0.000 0.429 117 V N 4.287 124.171 119.914 -0.051 0.000 3.204 117 V HA 0.639 4.759 4.120 0.000 0.000 0.298 117 V C -1.663 174.381 176.094 -0.082 0.000 1.328 117 V CA -0.518 61.762 62.300 -0.034 0.000 1.035 117 V CB 2.773 34.649 31.823 0.089 0.000 1.095 117 V HN 0.867 nan 8.190 nan 0.000 0.442 118 N N 4.194 122.837 118.700 -0.094 0.000 2.524 118 N HA 0.513 5.254 4.740 0.000 0.000 0.261 118 N C -1.420 174.026 175.510 -0.106 0.000 0.998 118 N CA -0.225 52.771 53.050 -0.090 0.000 0.915 118 N CB 1.152 39.594 38.487 -0.075 0.000 1.187 118 N HN 0.648 nan 8.380 nan 0.000 0.507 119 I N 2.463 122.953 120.570 -0.133 0.000 2.378 119 I HA 0.338 4.508 4.170 0.000 0.000 0.291 119 I C 0.065 176.071 176.117 -0.185 0.000 0.992 119 I CA -0.538 60.643 61.300 -0.200 0.000 1.154 119 I CB 1.902 39.753 38.000 -0.248 0.000 1.315 119 I HN 0.412 nan 8.210 nan 0.000 0.448 120 T N 0.400 114.820 114.554 -0.223 0.000 2.916 120 T HA 0.512 4.862 4.350 0.000 0.000 0.305 120 T C -1.314 173.283 174.700 -0.172 0.000 1.119 120 T CA -0.817 61.214 62.100 -0.115 0.000 1.008 120 T CB 1.151 70.008 68.868 -0.018 0.000 1.129 120 T HN 0.360 nan 8.240 nan 0.000 0.480 121 W N 1.728 123.033 121.300 0.008 0.000 2.438 121 W HA 0.680 5.341 4.660 0.000 0.000 0.324 121 W C -0.594 175.973 176.519 0.080 0.000 1.119 121 W CA -1.131 56.236 57.345 0.036 0.000 1.221 121 W CB 1.284 30.755 29.460 0.019 0.000 1.253 121 W HN 0.344 nan 8.180 nan 0.000 0.555 122 L N 3.078 124.521 121.223 0.367 0.000 2.362 122 L HA 0.388 4.728 4.340 0.000 0.000 0.275 122 L C -0.178 176.871 176.870 0.298 0.000 0.998 122 L CA -0.618 54.381 54.840 0.265 0.000 0.820 122 L CB 1.385 43.541 42.059 0.161 0.000 1.270 122 L HN 0.399 nan 8.230 nan 0.000 0.415 123 S N 4.134 119.963 115.700 0.215 0.000 2.566 123 S HA 0.412 4.882 4.470 0.000 0.000 0.324 123 S C 0.047 174.665 174.600 0.030 0.000 1.081 123 S CA -0.405 57.838 58.200 0.071 0.000 1.105 123 S CB -0.053 63.212 63.200 0.109 0.000 0.981 123 S HN 0.659 nan 8.310 nan 0.000 0.464 124 N N 3.391 122.064 118.700 -0.045 0.000 2.725 124 N HA -0.191 4.549 4.740 0.000 0.000 0.251 124 N C 0.909 176.344 175.510 -0.126 0.000 1.031 124 N CA 1.427 54.450 53.050 -0.046 0.000 0.720 124 N CB -1.584 36.900 38.487 -0.005 0.000 0.930 124 N HN 1.354 nan 8.380 nan 0.000 0.543 125 G N -1.482 107.266 108.800 -0.088 0.000 2.245 125 G HA2 -0.346 3.615 3.960 0.000 0.000 0.264 125 G HA3 -0.346 3.615 3.960 0.000 0.000 0.264 125 G C -0.095 174.688 174.900 -0.194 0.000 0.985 125 G CA 0.792 45.795 45.100 -0.162 0.000 0.625 125 G HN 0.698 nan 8.290 nan 0.000 0.536 126 H N 0.902 120.002 119.070 0.050 0.000 2.473 126 H HA 0.559 5.115 4.556 0.000 0.000 0.327 126 H C 0.326 175.702 175.328 0.081 0.000 1.105 126 H CA 0.021 56.101 56.048 0.054 0.000 1.280 126 H CB 1.425 31.212 29.762 0.041 0.000 1.450 126 H HN 0.183 nan 8.280 nan 0.000 0.492 127 S N 1.780 117.606 115.700 0.210 0.000 2.549 127 S HA 0.126 4.596 4.470 0.000 0.000 0.283 127 S C 0.403 175.100 174.600 0.162 0.000 1.320 127 S CA -0.633 57.666 58.200 0.164 0.000 1.058 127 S CB 0.522 63.794 63.200 0.120 0.000 0.882 127 S HN 0.272 nan 8.310 nan 0.000 0.498 128 V N 3.063 123.086 119.914 0.181 0.000 2.394 128 V HA 0.312 4.432 4.120 0.000 0.000 0.282 128 V C 1.150 177.315 176.094 0.117 0.000 1.031 128 V CA -0.362 62.027 62.300 0.148 0.000 0.881 128 V CB 1.373 33.296 31.823 0.167 0.000 0.982 128 V HN 1.060 nan 8.190 nan 0.000 0.451 129 T N 2.304 116.903 114.554 0.075 0.000 3.042 129 T HA 0.155 4.505 4.350 0.000 0.000 0.245 129 T C 0.671 175.393 174.700 0.037 0.000 1.029 129 T CA 0.282 62.416 62.100 0.057 0.000 1.120 129 T CB 0.210 69.104 68.868 0.043 0.000 0.917 129 T HN 0.619 nan 8.240 nan 0.000 0.467 130 E N 0.400 120.613 120.200 0.021 0.000 2.248 130 E HA 0.505 4.855 4.350 0.000 0.000 0.272 130 E C 0.921 177.506 176.600 -0.025 0.000 1.008 130 E CA 0.159 56.559 56.400 0.002 0.000 0.856 130 E CB 1.084 30.783 29.700 -0.002 0.000 1.120 130 E HN 0.421 nan 8.360 nan 0.000 0.397 131 G N 0.603 109.380 108.800 -0.037 0.000 2.143 131 G HA2 -0.233 3.727 3.960 0.000 0.000 0.248 131 G HA3 -0.233 3.727 3.960 0.000 0.000 0.248 131 G C -0.034 174.803 174.900 -0.105 0.000 0.991 131 G CA 0.349 45.402 45.100 -0.078 0.000 0.689 131 G HN 0.286 nan 8.290 nan 0.000 0.522 132 V N 0.781 120.667 119.914 -0.046 0.000 2.581 132 V HA 0.894 5.015 4.120 0.000 0.000 0.303 132 V C 0.426 176.551 176.094 0.052 0.000 1.041 132 V CA 0.188 62.483 62.300 -0.009 0.000 0.907 132 V CB 1.914 33.783 31.823 0.077 0.000 0.994 132 V HN 1.224 nan 8.190 nan 0.000 0.442 133 S N 2.854 118.620 115.700 0.111 0.000 2.625 133 S HA 0.891 5.362 4.470 0.000 0.000 0.271 133 S C -1.202 173.508 174.600 0.183 0.000 1.161 133 S CA -0.854 57.426 58.200 0.134 0.000 0.820 133 S CB 2.613 65.891 63.200 0.130 0.000 1.137 133 S HN 0.967 nan 8.310 nan 0.000 0.470 134 E N -0.530 119.739 120.200 0.115 0.000 2.423 134 E HA 0.586 4.936 4.350 0.000 0.000 0.280 134 E C -0.669 175.929 176.600 -0.002 0.000 1.030 134 E CA -1.063 55.345 56.400 0.013 0.000 0.812 134 E CB 1.195 30.827 29.700 -0.113 0.000 1.313 134 E HN 0.791 nan 8.360 nan 0.000 0.456 135 T N -0.545 113.977 114.554 -0.053 0.000 2.770 135 T HA 0.445 4.795 4.350 0.000 0.000 0.281 135 T C 0.495 175.051 174.700 -0.240 0.000 0.981 135 T CA -0.540 61.520 62.100 -0.067 0.000 0.955 135 T CB 1.111 69.954 68.868 -0.040 0.000 1.060 135 T HN 0.394 nan 8.240 nan 0.000 0.531 136 S N -0.558 114.998 115.700 -0.240 0.000 2.652 136 S HA 0.483 4.953 4.470 0.000 0.000 0.267 136 S C -0.369 174.035 174.600 -0.328 0.000 1.201 136 S CA -0.634 57.378 58.200 -0.312 0.000 0.996 136 S CB -0.128 62.951 63.200 -0.202 0.000 1.054 136 S HN 0.530 nan 8.310 nan 0.000 0.561 137 F N 1.788 121.618 119.950 -0.199 0.000 2.506 137 F HA 0.228 4.755 4.527 0.000 0.000 0.371 137 F C 0.061 175.803 175.800 -0.097 0.000 1.078 137 F CA -0.359 57.532 58.000 -0.181 0.000 1.195 137 F CB 0.107 38.901 39.000 -0.343 0.000 1.099 137 F HN 0.092 nan 8.300 nan 0.000 0.548 138 L N 3.630 124.749 121.223 -0.174 0.000 2.292 138 L HA 0.277 4.617 4.340 0.000 0.000 0.284 138 L C 0.557 177.357 176.870 -0.116 0.000 1.065 138 L CA -0.406 54.224 54.840 -0.350 0.000 0.806 138 L CB 1.013 42.435 42.059 -1.060 0.000 1.175 138 L HN 0.678 nan 8.230 nan 0.000 0.431 139 S N 4.050 119.760 115.700 0.016 0.000 2.589 139 S HA 0.437 4.907 4.470 0.000 0.000 0.265 139 S C -0.156 174.449 174.600 0.007 0.000 1.342 139 S CA -0.432 57.715 58.200 -0.088 0.000 1.005 139 S CB 1.243 64.401 63.200 -0.070 0.000 0.909 139 S HN 0.585 nan 8.310 nan 0.000 0.555 140 K N 0.138 120.469 120.400 -0.116 0.000 2.477 140 K HA 0.355 4.675 4.320 0.000 0.000 0.255 140 K C 0.903 177.402 176.600 -0.168 0.000 0.952 140 K CA -0.325 55.932 56.287 -0.050 0.000 0.826 140 K CB 1.885 34.374 32.500 -0.020 0.000 1.331 140 K HN 0.727 nan 8.250 nan 0.000 0.437 141 S N -0.023 115.577 115.700 -0.167 0.000 2.440 141 S HA -0.177 4.294 4.470 0.000 0.000 0.238 141 S C 1.079 175.369 174.600 -0.517 0.000 1.010 141 S CA 1.720 59.759 58.200 -0.268 0.000 0.972 141 S CB -0.315 62.777 63.200 -0.179 0.000 0.774 141 S HN 0.783 nan 8.310 nan 0.000 0.501 142 D N 0.350 120.506 120.400 -0.406 0.000 2.328 142 D HA -0.069 4.571 4.640 0.000 0.000 0.221 142 D C 0.137 176.166 176.300 -0.451 0.000 1.072 142 D CA 0.138 53.880 54.000 -0.431 0.000 0.850 142 D CB -0.819 39.843 40.800 -0.229 0.000 0.922 142 D HN 0.505 nan 8.370 nan 0.000 0.516 143 H N -0.920 118.009 119.070 -0.235 0.000 3.237 143 H HA -0.172 4.384 4.556 0.000 0.000 0.231 143 H C 0.569 175.616 175.328 -0.467 0.000 1.148 143 H CA 0.732 56.582 56.048 -0.330 0.000 1.155 143 H CB -2.377 27.236 29.762 -0.249 0.000 1.210 143 H HN 0.508 nan 8.280 nan 0.000 0.317 144 S N -0.565 114.951 115.700 -0.306 0.000 2.690 144 S HA 0.790 5.260 4.470 0.000 0.000 0.285 144 S C 0.049 174.450 174.600 -0.332 0.000 1.135 144 S CA -0.603 57.523 58.200 -0.123 0.000 1.020 144 S CB 2.059 65.267 63.200 0.014 0.000 1.159 144 S HN 0.089 nan 8.310 nan 0.000 0.534 145 F N -0.497 119.579 119.950 0.210 0.000 2.650 145 F HA 0.759 5.286 4.527 0.000 0.000 0.320 145 F C -0.524 175.452 175.800 0.295 0.000 1.091 145 F CA -1.216 56.912 58.000 0.213 0.000 0.962 145 F CB 1.720 40.824 39.000 0.174 0.000 1.363 145 F HN 0.776 nan 8.300 nan 0.000 0.482 146 F N -0.032 120.125 119.950 0.344 0.000 2.626 146 F HA 0.819 5.346 4.527 0.000 0.000 0.311 146 F C -1.449 174.445 175.800 0.158 0.000 1.088 146 F CA -1.104 57.009 58.000 0.188 0.000 0.949 146 F CB 2.148 41.207 39.000 0.098 0.000 1.322 146 F HN 0.448 nan 8.300 nan 0.000 0.461 147 K N 3.008 123.501 120.400 0.155 0.000 2.523 147 K HA 0.661 4.981 4.320 0.000 0.000 0.257 147 K C -2.159 174.419 176.600 -0.037 0.000 0.932 147 K CA -0.673 55.551 56.287 -0.105 0.000 0.812 147 K CB 2.412 34.734 32.500 -0.296 0.000 1.326 147 K HN 0.886 nan 8.250 nan 0.000 0.433 148 I N 2.020 122.517 120.570 -0.122 0.000 2.404 148 I HA 0.240 4.410 4.170 0.000 0.000 0.293 148 I C -0.316 175.511 176.117 -0.483 0.000 0.992 148 I CA -0.747 60.406 61.300 -0.244 0.000 1.149 148 I CB 2.006 39.895 38.000 -0.184 0.000 1.315 148 I HN 0.460 nan 8.210 nan 0.000 0.446 149 S N 5.258 120.684 115.700 -0.456 0.000 2.472 149 S HA 0.658 5.128 4.470 0.000 0.000 0.303 149 S C -1.189 173.267 174.600 -0.239 0.000 1.099 149 S CA -0.344 57.695 58.200 -0.268 0.000 1.077 149 S CB 0.648 63.815 63.200 -0.056 0.000 1.031 149 S HN 0.324 nan 8.310 nan 0.000 0.487 150 Y N 2.808 123.210 120.300 0.170 0.000 2.429 150 Y HA 0.717 5.268 4.550 0.000 0.000 0.342 150 Y C -0.331 175.337 175.900 -0.387 0.000 1.004 150 Y CA -1.091 56.958 58.100 -0.085 0.000 1.075 150 Y CB 1.593 39.982 38.460 -0.117 0.000 1.214 150 Y HN 0.534 nan 8.280 nan 0.000 0.455 151 L N 3.244 124.065 121.223 -0.670 0.000 2.441 151 L HA 0.598 4.938 4.340 0.000 0.000 0.270 151 L C -0.286 176.202 176.870 -0.636 0.000 0.973 151 L CA -0.461 53.803 54.840 -0.960 0.000 0.842 151 L CB 1.537 42.410 42.059 -1.976 0.000 1.239 151 L HN 0.731 nan 8.230 nan 0.000 0.406 152 T N 4.113 118.426 114.554 -0.402 0.000 2.897 152 T HA 0.705 5.055 4.350 0.000 0.000 0.294 152 T C -0.269 174.245 174.700 -0.310 0.000 1.004 152 T CA -0.541 61.376 62.100 -0.305 0.000 1.106 152 T CB 1.085 69.840 68.868 -0.188 0.000 0.949 152 T HN 0.808 nan 8.240 nan 0.000 0.520 153 L N 0.714 121.768 121.223 -0.281 0.000 2.720 153 L HA 0.805 5.145 4.340 0.000 0.000 0.261 153 L C -1.897 174.907 176.870 -0.110 0.000 1.046 153 L CA -1.783 52.932 54.840 -0.209 0.000 0.886 153 L CB 0.787 42.605 42.059 -0.401 0.000 1.493 153 L HN 0.737 nan 8.230 nan 0.000 0.407 154 L N 2.549 123.766 121.223 -0.010 0.000 2.345 154 L HA 0.735 5.075 4.340 0.000 0.000 0.274 154 L C -2.472 174.454 176.870 0.094 0.000 0.999 154 L CA -1.319 53.536 54.840 0.026 0.000 0.849 154 L CB 1.332 43.409 42.059 0.030 0.000 1.220 154 L HN 0.494 nan 8.230 nan 0.000 0.422 155 P HA 0.212 nan 4.420 nan 0.000 0.260 155 P C -0.781 176.604 177.300 0.141 0.000 1.185 155 P CA 0.463 63.671 63.100 0.180 0.000 0.763 155 P CB 0.716 32.522 31.700 0.176 0.000 0.776 156 S N 1.773 117.568 115.700 0.158 0.000 2.911 156 S HA 0.668 5.138 4.470 0.000 0.000 0.319 156 S C 0.661 175.319 174.600 0.097 0.000 1.154 156 S CA -0.163 58.100 58.200 0.104 0.000 0.857 156 S CB 1.517 64.770 63.200 0.087 0.000 1.279 156 S HN 0.313 nan 8.310 nan 0.000 0.593 157 A N 0.531 123.388 122.820 0.063 0.000 2.343 157 A HA 0.213 4.533 4.320 0.000 0.000 0.223 157 A C 0.857 178.463 177.584 0.035 0.000 1.214 157 A CA 0.012 52.078 52.037 0.047 0.000 0.900 157 A CB -0.042 18.977 19.000 0.032 0.000 0.942 157 A HN 0.638 nan 8.150 nan 0.000 0.507 158 E N 0.813 121.033 120.200 0.033 0.000 2.511 158 E HA 0.244 4.594 4.350 0.000 0.000 0.214 158 E C -0.903 175.689 176.600 -0.013 0.000 1.062 158 E CA -0.024 56.384 56.400 0.014 0.000 1.213 158 E CB -0.161 29.548 29.700 0.016 0.000 1.214 158 E HN 0.513 nan 8.360 nan 0.000 0.441 159 E N 0.842 121.023 120.200 -0.031 0.000 2.287 159 E HA 0.216 4.567 4.350 0.000 0.000 0.274 159 E C -1.448 174.997 176.600 -0.259 0.000 0.896 159 E CA -0.441 55.845 56.400 -0.189 0.000 0.788 159 E CB 1.893 31.456 29.700 -0.227 0.000 1.244 159 E HN 0.278 nan 8.360 nan 0.000 0.408 160 S N 2.336 117.873 115.700 -0.271 0.000 2.501 160 S HA 0.680 5.150 4.470 0.000 0.000 0.301 160 S C -0.964 173.535 174.600 -0.170 0.000 1.096 160 S CA -0.537 57.646 58.200 -0.028 0.000 1.063 160 S CB 0.849 64.189 63.200 0.233 0.000 1.042 160 S HN 0.377 nan 8.310 nan 0.000 0.494 161 Y N 0.107 120.567 120.300 0.266 0.000 2.570 161 Y HA 0.685 5.235 4.550 0.000 0.000 0.345 161 Y C -0.065 176.006 175.900 0.285 0.000 1.014 161 Y CA -0.949 57.318 58.100 0.277 0.000 1.063 161 Y CB 1.914 40.547 38.460 0.288 0.000 1.272 161 Y HN 0.649 nan 8.280 nan 0.000 0.477 162 D N 0.156 120.838 120.400 0.470 0.000 2.753 162 D HA 0.235 4.875 4.640 0.000 0.000 0.224 162 D C -1.602 174.785 176.300 0.144 0.000 1.213 162 D CA -0.343 53.838 54.000 0.302 0.000 0.833 162 D CB 2.844 43.786 40.800 0.236 0.000 1.607 162 D HN 0.570 nan 8.370 nan 0.000 0.463 163 c N 2.123 120.667 118.600 -0.094 0.000 2.273 163 c HA 0.429 4.999 4.570 0.000 0.000 0.328 163 c C -0.003 173.932 174.090 -0.258 0.000 1.275 163 c CA -0.484 55.550 56.329 -0.492 0.000 1.704 163 c CB -0.389 41.700 42.510 -0.701 0.000 2.326 163 c HN 0.474 nan 8.230 nan 0.000 0.517 164 K N 5.524 125.776 120.400 -0.247 0.000 2.293 164 K HA 0.631 4.951 4.320 0.000 0.000 0.267 164 K C -1.305 175.201 176.600 -0.156 0.000 1.010 164 K CA -0.379 55.827 56.287 -0.134 0.000 0.875 164 K CB 1.012 33.471 32.500 -0.069 0.000 1.106 164 K HN 0.630 nan 8.250 nan 0.000 0.450 165 V N 4.484 124.327 119.914 -0.118 0.000 2.384 165 V HA 0.290 4.410 4.120 0.000 0.000 0.287 165 V C -0.515 175.550 176.094 -0.047 0.000 1.020 165 V CA -0.778 61.460 62.300 -0.102 0.000 0.850 165 V CB 1.395 33.157 31.823 -0.103 0.000 0.987 165 V HN 0.794 nan 8.190 nan 0.000 0.436 166 E N 3.386 123.560 120.200 -0.044 0.000 2.171 166 E HA 0.657 5.007 4.350 0.000 0.000 0.271 166 E C -1.216 175.374 176.600 -0.017 0.000 0.916 166 E CA -0.659 55.727 56.400 -0.023 0.000 0.774 166 E CB 2.349 32.027 29.700 -0.036 0.000 1.128 166 E HN 0.794 nan 8.360 nan 0.000 0.403 167 H N 1.156 120.154 119.070 -0.121 0.000 3.046 167 H HA 0.137 4.694 4.556 0.000 0.000 0.363 167 H C -0.344 174.951 175.328 -0.056 0.000 1.203 167 H CA -0.683 55.243 56.048 -0.204 0.000 1.169 167 H CB 0.667 30.347 29.762 -0.136 0.000 1.851 167 H HN 0.526 nan 8.280 nan 0.000 0.546 168 W N 2.291 123.243 121.300 -0.579 0.000 2.364 168 W HA -0.001 4.659 4.660 0.000 0.000 0.281 168 W C 1.754 178.210 176.519 -0.104 0.000 1.219 168 W CA 1.446 58.593 57.345 -0.330 0.000 1.220 168 W CB -0.972 28.239 29.460 -0.415 0.000 1.127 168 W HN 0.787 nan 8.180 nan 0.000 0.556 169 G N -0.053 108.934 108.800 0.312 0.000 3.124 169 G HA2 0.249 4.209 3.960 0.000 0.000 0.212 169 G HA3 0.249 4.209 3.960 0.000 0.000 0.212 169 G C 0.192 175.220 174.900 0.214 0.000 1.181 169 G CA -0.136 45.160 45.100 0.327 0.000 0.803 169 G HN -0.004 nan 8.290 nan 0.000 0.529 170 L N 0.423 121.755 121.223 0.181 0.000 2.385 170 L HA 0.306 4.647 4.340 0.000 0.000 0.273 170 L C 0.348 177.269 176.870 0.086 0.000 0.990 170 L CA -0.992 53.916 54.840 0.114 0.000 0.821 170 L CB 2.213 44.333 42.059 0.101 0.000 1.279 170 L HN 0.135 nan 8.230 nan 0.000 0.412 171 D N 0.820 121.257 120.400 0.062 0.000 2.097 171 D HA -0.080 4.560 4.640 0.000 0.000 0.197 171 D C -0.033 176.291 176.300 0.040 0.000 0.984 171 D CA 1.335 55.363 54.000 0.046 0.000 0.826 171 D CB 0.149 40.970 40.800 0.035 0.000 0.973 171 D HN 0.190 nan 8.370 nan 0.000 0.460 172 K N -0.663 119.759 120.400 0.036 0.000 2.400 172 K HA 0.566 4.886 4.320 0.000 0.000 0.246 172 K C -2.716 173.901 176.600 0.027 0.000 0.995 172 K CA -2.283 54.021 56.287 0.028 0.000 0.840 172 K CB 1.342 33.854 32.500 0.020 0.000 1.293 172 K HN -0.154 nan 8.250 nan 0.000 0.445 173 P HA 0.079 nan 4.420 nan 0.000 0.268 173 P C -0.859 176.444 177.300 0.006 0.000 1.205 173 P CA -0.283 62.823 63.100 0.010 0.000 0.771 173 P CB 0.470 32.172 31.700 0.004 0.000 0.858 174 L N 3.804 125.026 121.223 -0.002 0.000 2.312 174 L HA 0.377 4.718 4.340 0.000 0.000 0.281 174 L C -0.861 176.000 176.870 -0.015 0.000 1.070 174 L CA -0.615 54.223 54.840 -0.004 0.000 0.805 174 L CB 0.539 42.593 42.059 -0.008 0.000 1.174 174 L HN 0.144 nan 8.230 nan 0.000 0.434 175 L N 5.177 126.402 121.223 0.003 0.000 2.377 175 L HA 0.362 4.702 4.340 0.000 0.000 0.270 175 L C -0.520 176.379 176.870 0.048 0.000 0.991 175 L CA -0.638 54.212 54.840 0.016 0.000 0.851 175 L CB 1.274 43.353 42.059 0.032 0.000 1.218 175 L HN 0.497 nan 8.230 nan 0.000 0.420 176 K N 2.671 123.093 120.400 0.037 0.000 2.264 176 K HA 0.268 4.588 4.320 0.000 0.000 0.277 176 K C -0.468 176.233 176.600 0.168 0.000 1.067 176 K CA -0.304 56.034 56.287 0.084 0.000 0.900 176 K CB 0.332 32.855 32.500 0.039 0.000 1.124 176 K HN 0.426 nan 8.250 nan 0.000 0.469 177 H N 2.986 122.128 119.070 0.119 0.000 2.582 177 H HA 0.309 4.865 4.556 0.000 0.000 0.345 177 H C -0.860 174.630 175.328 0.271 0.000 1.104 177 H CA -0.067 56.090 56.048 0.181 0.000 1.390 177 H CB 0.442 30.273 29.762 0.115 0.000 1.461 177 H HN 0.696 nan 8.280 nan 0.000 0.551 178 W N 0.000 121.021 121.300 -0.465 0.000 2.388 178 W HA 0.000 4.660 4.660 0.000 0.000 0.303 178 W CA 0.000 57.200 57.345 -0.242 0.000 1.226 178 W CB 0.000 29.433 29.460 -0.044 0.000 1.126 178 W HN 0.000 nan 8.180 nan 0.000 0.535