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 1yrx_1_B DATA FIRST_RESID 14 DATA SEQUENCE GHMVSCCYRS LAAPDLTLRD LLDIVETSQA HNARAQLTGA LFYSQGVFFQ DATA SEQUENCE WLEGRPAAVA EVMTHIQRDR RHSNVEILAE EPIAKRRFAG WHMQLSCSEA DATA SEQUENCE DMRSLGLAES RQIVTV 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 14 G HA2 0.000 nan 3.960 nan 0.000 0.244 14 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 14 G C 0.000 175.001 174.900 0.168 0.000 0.946 14 G CA 0.000 45.183 45.100 0.138 0.000 0.502 15 H N -0.870 118.221 119.070 0.035 0.000 2.672 15 H HA 0.518 5.071 4.556 -0.005 0.000 0.277 15 H C 0.169 175.519 175.328 0.038 0.000 1.074 15 H CA -0.456 55.611 56.048 0.032 0.000 1.173 15 H CB 0.213 29.991 29.762 0.027 0.000 1.558 15 H HN 0.314 nan 8.280 nan 0.000 0.539 16 M N 1.234 120.680 119.600 -0.256 0.000 2.690 16 M HA 0.441 4.917 4.480 -0.005 0.000 0.302 16 M C -0.685 175.582 176.300 -0.054 0.000 1.234 16 M CA -1.311 53.849 55.300 -0.233 0.000 0.853 16 M CB 3.399 35.843 32.600 -0.261 0.000 1.748 16 M HN 0.011 nan 8.290 nan 0.000 0.469 17 V N -1.674 118.230 119.914 -0.017 0.000 2.960 17 V HA 0.803 4.920 4.120 -0.005 0.000 0.315 17 V C -0.587 175.555 176.094 0.081 0.000 1.087 17 V CA -0.513 61.810 62.300 0.038 0.000 0.982 17 V CB 1.854 33.700 31.823 0.037 0.000 1.039 17 V HN 0.801 nan 8.190 nan 0.000 0.437 18 S N 0.772 116.546 115.700 0.123 0.000 2.532 18 S HA 0.733 5.200 4.470 -0.005 0.000 0.301 18 S C -0.843 173.836 174.600 0.131 0.000 1.083 18 S CA -0.427 57.887 58.200 0.190 0.000 1.025 18 S CB 1.431 64.816 63.200 0.308 0.000 1.056 18 S HN 1.161 nan 8.310 nan 0.000 0.494 19 C N 2.638 121.998 119.300 0.099 0.000 2.547 19 C HA 0.821 5.278 4.460 -0.005 0.000 0.313 19 C C -0.617 174.264 174.990 -0.180 0.000 1.191 19 C CA -0.566 58.456 59.018 0.007 0.000 1.474 19 C CB -0.066 27.702 27.740 0.045 0.000 2.081 19 C HN 0.997 nan 8.230 nan 0.000 0.476 20 C N 7.067 126.179 119.300 -0.314 0.000 2.481 20 C HA 0.889 5.345 4.460 -0.005 0.000 0.324 20 C C -1.227 173.567 174.990 -0.327 0.000 1.170 20 C CA -0.341 58.241 59.018 -0.727 0.000 1.361 20 C CB 0.199 27.163 27.740 -1.294 0.000 1.977 20 C HN 0.982 nan 8.230 nan 0.000 0.459 21 Y N 3.981 124.066 120.300 -0.357 0.000 2.609 21 Y HA 0.872 5.419 4.550 -0.005 0.000 0.342 21 Y C -0.728 175.183 175.900 0.018 0.000 1.058 21 Y CA -1.077 56.949 58.100 -0.122 0.000 1.055 21 Y CB 0.994 39.417 38.460 -0.061 0.000 1.292 21 Y HN 0.887 nan 8.280 nan 0.000 0.476 22 R N 1.376 122.023 120.500 0.246 0.000 2.803 22 R HA 0.916 5.253 4.340 -0.005 0.000 0.276 22 R C -1.382 175.170 176.300 0.421 0.000 0.978 22 R CA -0.516 55.767 56.100 0.303 0.000 0.939 22 R CB 2.140 32.610 30.300 0.283 0.000 1.179 22 R HN 1.054 nan 8.270 nan 0.000 0.472 23 S N 1.876 117.848 115.700 0.454 0.000 2.638 23 S HA 0.549 5.015 4.470 -0.005 0.000 0.274 23 S C -0.812 174.013 174.600 0.375 0.000 1.157 23 S CA -1.085 57.351 58.200 0.394 0.000 0.826 23 S CB 1.383 64.880 63.200 0.495 0.000 1.139 23 S HN 0.511 nan 8.310 nan 0.000 0.474 24 L N 1.832 123.227 121.223 0.288 0.000 2.287 24 L HA 0.718 5.054 4.340 -0.005 0.000 0.287 24 L C 0.737 177.815 176.870 0.347 0.000 1.022 24 L CA -0.985 54.001 54.840 0.242 0.000 0.814 24 L CB 1.327 43.468 42.059 0.137 0.000 1.217 24 L HN 0.998 nan 8.230 nan 0.000 0.420 25 A N 2.783 125.792 122.820 0.313 0.000 2.555 25 A HA 0.412 4.729 4.320 -0.005 0.000 0.233 25 A C 0.794 178.530 177.584 0.254 0.000 1.060 25 A CA 0.115 52.367 52.037 0.360 0.000 0.759 25 A CB 0.176 19.265 19.000 0.147 0.000 0.995 25 A HN 0.873 nan 8.150 nan 0.000 0.506 26 A N 4.000 126.973 122.820 0.255 0.000 2.567 26 A HA 0.384 4.701 4.320 -0.005 0.000 0.240 26 A C -0.674 176.981 177.584 0.118 0.000 1.053 26 A CA -0.233 51.899 52.037 0.158 0.000 0.755 26 A CB -0.245 18.835 19.000 0.134 0.000 0.978 26 A HN 0.710 nan 8.150 nan 0.000 0.507 27 P HA -0.107 nan 4.420 nan 0.000 0.226 27 P C 0.217 177.552 177.300 0.058 0.000 1.153 27 P CA 1.315 64.456 63.100 0.068 0.000 0.777 27 P CB 0.036 31.767 31.700 0.053 0.000 0.794 28 D N -0.825 119.609 120.400 0.056 0.000 2.491 28 D HA 0.072 4.708 4.640 -0.005 0.000 0.228 28 D C 0.460 176.787 176.300 0.044 0.000 1.183 28 D CA -0.794 53.232 54.000 0.044 0.000 0.827 28 D CB -0.816 40.005 40.800 0.036 0.000 0.989 28 D HN 0.086 nan 8.370 nan 0.000 0.494 29 L N 0.307 121.564 121.223 0.056 0.000 2.461 29 L HA 0.313 4.650 4.340 -0.005 0.000 0.272 29 L C 0.101 176.981 176.870 0.017 0.000 1.197 29 L CA 0.661 55.529 54.840 0.046 0.000 0.836 29 L CB 1.188 43.285 42.059 0.063 0.000 1.105 29 L HN -0.063 nan 8.230 nan 0.000 0.477 30 T N 2.969 117.525 114.554 0.003 0.000 2.916 30 T HA 0.270 4.617 4.350 -0.005 0.000 0.292 30 T C 0.543 175.230 174.700 -0.021 0.000 1.064 30 T CA -0.550 61.548 62.100 -0.003 0.000 1.011 30 T CB 1.440 70.309 68.868 0.003 0.000 1.152 30 T HN 0.618 nan 8.240 nan 0.000 0.510 31 L N 2.655 123.868 121.223 -0.016 0.000 2.012 31 L HA 0.084 4.420 4.340 -0.005 0.000 0.210 31 L C 2.547 179.406 176.870 -0.019 0.000 1.073 31 L CA 1.962 56.790 54.840 -0.020 0.000 0.748 31 L CB -0.792 41.263 42.059 -0.006 0.000 0.891 31 L HN 0.674 nan 8.230 nan 0.000 0.431 32 R N -0.440 120.053 120.500 -0.012 0.000 2.112 32 R HA -0.230 4.106 4.340 -0.005 0.000 0.242 32 R C 2.012 178.302 176.300 -0.018 0.000 1.137 32 R CA 2.191 58.284 56.100 -0.012 0.000 0.944 32 R CB -0.474 29.821 30.300 -0.009 0.000 0.857 32 R HN 0.480 nan 8.270 nan 0.000 0.435 33 D N 0.434 120.824 120.400 -0.017 0.000 2.133 33 D HA -0.217 4.420 4.640 -0.005 0.000 0.195 33 D C 1.972 178.254 176.300 -0.029 0.000 0.997 33 D CA 1.280 55.267 54.000 -0.021 0.000 0.840 33 D CB -0.189 40.608 40.800 -0.006 0.000 0.947 33 D HN 0.325 nan 8.370 nan 0.000 0.452 34 L N -0.086 121.118 121.223 -0.032 0.000 2.109 34 L HA -0.129 4.208 4.340 -0.005 0.000 0.207 34 L C 2.409 179.268 176.870 -0.019 0.000 1.086 34 L CA 0.248 55.067 54.840 -0.034 0.000 0.760 34 L CB -0.106 41.903 42.059 -0.084 0.000 0.910 34 L HN 0.043 nan 8.230 nan 0.000 0.437 35 L N -0.155 121.056 121.223 -0.019 0.000 2.083 35 L HA -0.242 4.094 4.340 -0.005 0.000 0.209 35 L C 2.128 178.986 176.870 -0.019 0.000 1.083 35 L CA 1.750 56.582 54.840 -0.012 0.000 0.752 35 L CB -0.595 41.458 42.059 -0.011 0.000 0.899 35 L HN 0.253 nan 8.230 nan 0.000 0.433 36 D N -0.575 119.807 120.400 -0.030 0.000 2.097 36 D HA -0.175 4.462 4.640 -0.005 0.000 0.197 36 D C 2.335 178.600 176.300 -0.059 0.000 0.984 36 D CA 1.622 55.597 54.000 -0.042 0.000 0.826 36 D CB -0.156 40.617 40.800 -0.046 0.000 0.973 36 D HN 0.352 nan 8.370 nan 0.000 0.460 37 I N 0.872 121.402 120.570 -0.067 0.000 2.163 37 I HA -0.251 3.916 4.170 -0.005 0.000 0.243 37 I C 2.531 178.618 176.117 -0.049 0.000 1.085 37 I CA 0.672 61.916 61.300 -0.093 0.000 1.347 37 I CB -0.315 37.609 38.000 -0.126 0.000 1.044 37 I HN -0.123 nan 8.210 nan 0.000 0.408 38 V N 0.817 120.732 119.914 0.001 0.000 2.233 38 V HA -0.275 3.842 4.120 -0.005 0.000 0.247 38 V C 2.556 178.661 176.094 0.018 0.000 1.050 38 V CA 1.986 64.317 62.300 0.052 0.000 1.010 38 V CB -0.711 31.140 31.823 0.046 0.000 0.637 38 V HN 0.420 nan 8.190 nan 0.000 0.444 39 E N 0.082 120.276 120.200 -0.010 0.000 2.031 39 E HA -0.195 4.152 4.350 -0.005 0.000 0.193 39 E C 2.284 178.850 176.600 -0.056 0.000 0.994 39 E CA 1.987 58.373 56.400 -0.023 0.000 0.800 39 E CB -0.836 28.851 29.700 -0.023 0.000 0.752 39 E HN 0.600 nan 8.360 nan 0.000 0.447 40 T N 1.332 115.839 114.554 -0.079 0.000 2.665 40 T HA -0.176 4.170 4.350 -0.005 0.000 0.268 40 T C 2.127 176.728 174.700 -0.164 0.000 1.035 40 T CA 1.765 63.796 62.100 -0.114 0.000 1.151 40 T CB -0.341 68.447 68.868 -0.135 0.000 0.862 40 T HN 0.100 nan 8.240 nan 0.000 0.438 41 S N 1.050 116.624 115.700 -0.209 0.000 2.353 41 S HA -0.213 4.254 4.470 -0.005 0.000 0.222 41 S C 2.324 176.600 174.600 -0.540 0.000 1.035 41 S CA 2.042 59.989 58.200 -0.422 0.000 1.025 41 S CB -0.411 62.563 63.200 -0.376 0.000 0.902 41 S HN 0.781 nan 8.310 nan 0.000 0.440 42 Q N 0.228 119.881 119.800 -0.245 0.000 2.124 42 Q HA -0.004 4.333 4.340 -0.005 0.000 0.202 42 Q C 2.069 178.002 176.000 -0.113 0.000 0.977 42 Q CA 1.609 57.358 55.803 -0.090 0.000 0.850 42 Q CB -0.451 28.328 28.738 0.069 0.000 0.901 42 Q HN 0.536 nan 8.270 nan 0.000 0.429 43 A N 1.071 123.827 122.820 -0.107 0.000 1.903 43 A HA -0.141 4.176 4.320 -0.005 0.000 0.213 43 A C 2.106 179.631 177.584 -0.099 0.000 1.185 43 A CA 1.129 53.118 52.037 -0.079 0.000 0.628 43 A CB -0.844 18.125 19.000 -0.052 0.000 0.830 43 A HN 0.627 nan 8.150 nan 0.000 0.446 44 H N 0.309 119.252 119.070 -0.211 0.000 2.363 44 H HA -0.072 4.481 4.556 -0.006 0.000 0.301 44 H C 1.633 176.818 175.328 -0.237 0.000 1.074 44 H CA 1.630 57.548 56.048 -0.216 0.000 1.354 44 H CB -0.068 29.544 29.762 -0.250 0.000 1.397 44 H HN 0.358 nan 8.280 nan 0.000 0.516 45 N N 1.377 119.870 118.700 -0.345 0.000 2.069 45 N HA -0.098 4.639 4.740 -0.005 0.000 0.191 45 N C 0.751 176.096 175.510 -0.274 0.000 1.031 45 N CA 1.187 53.990 53.050 -0.412 0.000 0.852 45 N CB -0.556 37.479 38.487 -0.753 0.000 1.018 45 N HN 0.319 nan 8.380 nan 0.000 0.423 46 A N 0.509 123.216 122.820 -0.188 0.000 2.666 46 A HA 0.479 4.796 4.320 -0.005 0.000 0.301 46 A C 1.079 178.580 177.584 -0.138 0.000 1.470 46 A CA 0.074 52.049 52.037 -0.103 0.000 1.159 46 A CB -0.447 18.532 19.000 -0.034 0.000 1.116 46 A HN 0.478 nan 8.150 nan 0.000 0.548 47 R N 0.463 120.864 120.500 -0.166 0.000 1.480 47 R HA -0.071 4.266 4.340 -0.005 0.000 0.033 47 R C 1.060 177.226 176.300 -0.225 0.000 0.819 47 R CA 0.953 56.946 56.100 -0.178 0.000 3.549 47 R CB -1.097 29.086 30.300 -0.194 0.000 0.704 47 R HN 0.864 nan 8.270 nan 0.000 0.583 48 A N 1.697 124.298 122.820 -0.364 0.000 2.251 48 A HA 0.199 4.516 4.320 -0.005 0.000 0.209 48 A C 0.230 177.716 177.584 -0.163 0.000 1.187 48 A CA 0.816 52.663 52.037 -0.316 0.000 0.823 48 A CB 0.147 18.841 19.000 -0.509 0.000 0.846 48 A HN 0.438 nan 8.150 nan 0.000 0.486 49 Q N -1.117 118.609 119.800 -0.124 0.000 2.453 49 Q HA -0.190 4.147 4.340 -0.005 0.000 0.294 49 Q C -0.687 175.297 176.000 -0.026 0.000 1.295 49 Q CA 0.855 56.628 55.803 -0.051 0.000 0.853 49 Q CB -2.386 26.338 28.738 -0.023 0.000 1.193 49 Q HN 0.675 nan 8.270 nan 0.000 0.461 50 L N 1.124 122.313 121.223 -0.057 0.000 2.265 50 L HA 0.388 4.724 4.340 -0.005 0.000 0.288 50 L C 1.041 177.979 176.870 0.114 0.000 1.058 50 L CA -0.186 54.650 54.840 -0.006 0.000 0.809 50 L CB 1.248 43.254 42.059 -0.088 0.000 1.179 50 L HN 0.169 nan 8.230 nan 0.000 0.429 51 T N -0.235 114.438 114.554 0.197 0.000 2.918 51 T HA 0.932 5.279 4.350 -0.005 0.000 0.286 51 T C 0.175 175.042 174.700 0.278 0.000 1.026 51 T CA -0.038 62.240 62.100 0.297 0.000 1.031 51 T CB 2.464 71.470 68.868 0.231 0.000 1.046 51 T HN 0.862 nan 8.240 nan 0.000 0.479 52 G N 0.174 109.025 108.800 0.084 0.000 2.439 52 G HA2 0.581 4.538 3.960 -0.005 0.000 0.186 52 G HA3 0.581 4.538 3.960 -0.005 0.000 0.186 52 G C -1.390 173.001 174.900 -0.848 0.000 1.260 52 G CA -0.074 44.671 45.100 -0.593 0.000 1.020 52 G HN 1.806 nan 8.290 nan 0.000 0.470 53 A N -1.175 121.187 122.820 -0.764 0.000 2.565 53 A HA 0.742 5.058 4.320 -0.005 0.000 0.298 53 A C -1.901 175.344 177.584 -0.565 0.000 1.062 53 A CA -0.170 51.377 52.037 -0.815 0.000 0.723 53 A CB 1.664 20.406 19.000 -0.431 0.000 1.282 53 A HN 2.134 nan 8.150 nan 0.000 0.400 54 L N 1.985 122.758 121.223 -0.749 0.000 2.333 54 L HA 0.926 5.263 4.340 -0.005 0.000 0.280 54 L C -1.718 174.944 176.870 -0.347 0.000 1.004 54 L CA -0.590 54.092 54.840 -0.264 0.000 0.820 54 L CB 0.712 42.799 42.059 0.046 0.000 1.247 54 L HN 0.527 nan 8.230 nan 0.000 0.416 55 F N 5.022 125.089 119.950 0.195 0.000 2.520 55 F HA 0.487 5.012 4.527 -0.003 0.000 0.322 55 F C -0.971 175.044 175.800 0.359 0.000 1.103 55 F CA -0.450 57.702 58.000 0.253 0.000 0.926 55 F CB 1.758 40.937 39.000 0.299 0.000 1.154 55 F HN 0.449 nan 8.300 nan 0.000 0.453 56 Y N 1.872 122.363 120.300 0.317 0.000 2.361 56 Y HA 0.664 5.212 4.550 -0.004 0.000 0.337 56 Y C -0.965 174.971 175.900 0.060 0.000 0.965 56 Y CA -0.629 57.545 58.100 0.123 0.000 1.091 56 Y CB 1.850 40.343 38.460 0.054 0.000 1.182 56 Y HN 0.527 nan 8.280 nan 0.000 0.450 57 S N 5.025 120.249 115.700 -0.794 0.000 2.603 57 S HA 0.317 4.784 4.470 -0.005 0.000 0.274 57 S C -1.563 172.571 174.600 -0.776 0.000 1.168 57 S CA -0.608 57.198 58.200 -0.656 0.000 0.963 57 S CB 0.902 63.958 63.200 -0.240 0.000 1.078 57 S HN 0.852 nan 8.310 nan 0.000 0.477 58 Q N 2.341 121.742 119.800 -0.666 0.000 2.453 58 Q HA -0.199 4.137 4.340 -0.005 0.000 0.330 58 Q C 0.951 176.769 176.000 -0.303 0.000 1.417 58 Q CA 0.935 56.532 55.803 -0.343 0.000 0.902 58 Q CB -1.913 26.699 28.738 -0.209 0.000 1.154 58 Q HN 1.642 nan 8.270 nan 0.000 0.395 59 G N -1.986 106.631 108.800 -0.305 0.000 2.196 59 G HA2 -0.341 3.616 3.960 -0.005 0.000 0.268 59 G HA3 -0.341 3.616 3.960 -0.005 0.000 0.268 59 G C 0.237 175.059 174.900 -0.129 0.000 0.975 59 G CA 0.286 45.332 45.100 -0.089 0.000 0.648 59 G HN 0.542 nan 8.290 nan 0.000 0.538 60 V N 0.786 120.527 119.914 -0.288 0.000 2.459 60 V HA 0.744 4.860 4.120 -0.005 0.000 0.295 60 V C -0.102 175.923 176.094 -0.114 0.000 1.029 60 V CA -0.947 61.279 62.300 -0.123 0.000 0.874 60 V CB 1.490 33.274 31.823 -0.065 0.000 0.985 60 V HN 0.177 nan 8.190 nan 0.000 0.438 61 F N 4.170 124.293 119.950 0.289 0.000 2.425 61 F HA 0.674 5.198 4.527 -0.005 0.000 0.331 61 F C -0.326 175.650 175.800 0.294 0.000 1.085 61 F CA -0.809 57.393 58.000 0.336 0.000 1.028 61 F CB 1.535 40.764 39.000 0.382 0.000 1.177 61 F HN 0.430 nan 8.300 nan 0.000 0.487 62 F N 2.750 122.871 119.950 0.285 0.000 2.588 62 F HA 0.454 4.979 4.527 -0.003 0.000 0.318 62 F C -1.202 174.627 175.800 0.047 0.000 1.155 62 F CA -0.315 57.721 58.000 0.059 0.000 0.967 62 F CB 1.364 40.428 39.000 0.106 0.000 1.236 62 F HN 0.503 nan 8.300 nan 0.000 0.455 63 Q N 6.276 125.535 119.800 -0.903 0.000 2.315 63 Q HA 0.283 4.620 4.340 -0.005 0.000 0.273 63 Q C -2.180 173.389 176.000 -0.718 0.000 1.053 63 Q CA -0.686 54.731 55.803 -0.643 0.000 0.817 63 Q CB 2.033 30.486 28.738 -0.475 0.000 1.326 63 Q HN 0.788 nan 8.270 nan 0.000 0.423 64 W N 5.366 126.366 121.300 -0.500 0.000 2.520 64 W HA 0.600 5.256 4.660 -0.007 0.000 0.323 64 W C -1.266 175.114 176.519 -0.232 0.000 1.062 64 W CA -0.540 56.573 57.345 -0.387 0.000 1.215 64 W CB 1.480 30.577 29.460 -0.605 0.000 1.340 64 W HN 0.590 nan 8.180 nan 0.000 0.516 65 L N 3.297 124.603 121.223 0.138 0.000 2.409 65 L HA 0.438 4.775 4.340 -0.005 0.000 0.262 65 L C -0.623 176.359 176.870 0.186 0.000 0.992 65 L CA -0.675 54.269 54.840 0.174 0.000 0.817 65 L CB 2.741 44.894 42.059 0.157 0.000 1.350 65 L HN 0.459 nan 8.230 nan 0.000 0.411 66 E N 1.571 121.873 120.200 0.170 0.000 2.390 66 E HA 0.821 5.168 4.350 -0.005 0.000 0.280 66 E C -0.722 175.940 176.600 0.102 0.000 0.992 66 E CA -0.849 55.644 56.400 0.155 0.000 0.790 66 E CB 2.687 32.521 29.700 0.223 0.000 1.248 66 E HN 0.715 nan 8.360 nan 0.000 0.447 67 G N 0.961 109.794 108.800 0.054 0.000 2.356 67 G HA2 0.071 4.028 3.960 -0.005 0.000 0.266 67 G HA3 0.071 4.028 3.960 -0.005 0.000 0.266 67 G C -1.350 173.528 174.900 -0.036 0.000 1.312 67 G CA -0.916 44.191 45.100 0.011 0.000 0.922 67 G HN 0.571 nan 8.290 nan 0.000 0.480 68 R N 0.941 121.418 120.500 -0.039 0.000 2.585 68 R HA 0.231 4.568 4.340 -0.005 0.000 0.275 68 R C -1.311 174.972 176.300 -0.030 0.000 1.018 68 R CA -0.416 55.654 56.100 -0.050 0.000 1.072 68 R CB 0.706 30.994 30.300 -0.020 0.000 0.953 68 R HN 0.163 nan 8.270 nan 0.000 0.419 69 P HA -0.181 nan 4.420 nan 0.000 0.216 69 P C 0.575 177.879 177.300 0.007 0.000 1.153 69 P CA 1.803 64.898 63.100 -0.008 0.000 0.858 69 P CB 0.089 31.786 31.700 -0.004 0.000 0.789 70 A N -0.359 122.467 122.820 0.009 0.000 1.969 70 A HA -0.038 4.279 4.320 -0.005 0.000 0.218 70 A C 2.282 179.881 177.584 0.026 0.000 1.169 70 A CA 1.892 53.939 52.037 0.017 0.000 0.635 70 A CB -1.452 17.559 19.000 0.018 0.000 0.810 70 A HN 0.207 nan 8.150 nan 0.000 0.445 71 A N -0.682 122.151 122.820 0.021 0.000 1.930 71 A HA 0.117 4.434 4.320 -0.005 0.000 0.215 71 A C 2.157 179.769 177.584 0.047 0.000 1.176 71 A CA 1.475 53.531 52.037 0.032 0.000 0.632 71 A CB -0.670 18.329 19.000 -0.002 0.000 0.819 71 A HN 0.328 nan 8.150 nan 0.000 0.445 72 V N -0.064 119.870 119.914 0.033 0.000 2.358 72 V HA -0.193 3.923 4.120 -0.005 0.000 0.246 72 V C 3.008 179.123 176.094 0.036 0.000 1.047 72 V CA 1.761 64.085 62.300 0.040 0.000 1.035 72 V CB -1.110 30.737 31.823 0.041 0.000 0.658 72 V HN 0.576 nan 8.190 nan 0.000 0.452 73 A N -0.333 122.504 122.820 0.028 0.000 1.972 73 A HA -0.241 4.076 4.320 -0.005 0.000 0.219 73 A C 2.315 179.913 177.584 0.023 0.000 1.169 73 A CA 1.903 53.951 52.037 0.019 0.000 0.635 73 A CB -0.350 18.658 19.000 0.014 0.000 0.810 73 A HN 0.653 nan 8.150 nan 0.000 0.446 74 E N -0.418 119.810 120.200 0.047 0.000 2.140 74 E HA -0.058 4.289 4.350 -0.005 0.000 0.191 74 E C 1.863 178.551 176.600 0.147 0.000 0.973 74 E CA 1.045 57.496 56.400 0.086 0.000 0.829 74 E CB -0.057 29.704 29.700 0.103 0.000 0.781 74 E HN 0.292 nan 8.360 nan 0.000 0.466 75 V N 0.989 120.950 119.914 0.078 0.000 2.427 75 V HA -0.190 3.926 4.120 -0.005 0.000 0.248 75 V C 2.138 178.243 176.094 0.019 0.000 1.051 75 V CA 1.291 63.596 62.300 0.008 0.000 1.048 75 V CB -0.200 31.616 31.823 -0.013 0.000 0.666 75 V HN 0.318 nan 8.190 nan 0.000 0.456 76 M N -0.353 119.254 119.600 0.010 0.000 2.213 76 M HA -0.101 4.376 4.480 -0.005 0.000 0.263 76 M C 2.181 178.449 176.300 -0.054 0.000 1.062 76 M CA 2.065 57.340 55.300 -0.041 0.000 1.105 76 M CB -1.780 30.798 32.600 -0.037 0.000 1.385 76 M HN 0.399 nan 8.290 nan 0.000 0.417 77 T N -0.610 113.931 114.554 -0.021 0.000 2.737 77 T HA -0.140 4.207 4.350 -0.005 0.000 0.265 77 T C 1.610 176.245 174.700 -0.109 0.000 1.038 77 T CA 1.529 63.586 62.100 -0.073 0.000 1.144 77 T CB -0.235 68.580 68.868 -0.089 0.000 0.866 77 T HN 0.402 nan 8.240 nan 0.000 0.434 78 H N 0.701 119.709 119.070 -0.103 0.000 2.319 78 H HA 0.023 4.576 4.556 -0.006 0.000 0.299 78 H C 2.180 177.446 175.328 -0.103 0.000 1.092 78 H CA 1.529 57.508 56.048 -0.114 0.000 1.302 78 H CB -0.427 29.238 29.762 -0.161 0.000 1.373 78 H HN 0.281 nan 8.280 nan 0.000 0.497 79 I N 0.451 121.027 120.570 0.010 0.000 2.208 79 I HA -0.310 3.856 4.170 -0.005 0.000 0.245 79 I C 2.039 178.168 176.117 0.020 0.000 1.097 79 I CA 1.472 62.755 61.300 -0.029 0.000 1.363 79 I CB -0.301 37.627 38.000 -0.119 0.000 1.051 79 I HN 0.368 nan 8.210 nan 0.000 0.413 80 Q N 0.365 120.112 119.800 -0.089 0.000 2.437 80 Q HA -0.164 4.173 4.340 -0.005 0.000 0.210 80 Q C 1.768 177.726 176.000 -0.071 0.000 0.972 80 Q CA 0.806 56.537 55.803 -0.121 0.000 0.903 80 Q CB 0.027 28.680 28.738 -0.142 0.000 0.967 80 Q HN 0.607 nan 8.270 nan 0.000 0.486 81 R N -0.659 119.815 120.500 -0.042 0.000 2.397 81 R HA 0.172 4.508 4.340 -0.005 0.000 0.241 81 R C 0.107 176.413 176.300 0.009 0.000 0.914 81 R CA -0.228 55.852 56.100 -0.034 0.000 1.071 81 R CB 0.301 30.560 30.300 -0.068 0.000 1.116 81 R HN -0.113 nan 8.270 nan 0.000 0.524 82 D N 2.203 122.638 120.400 0.057 0.000 2.417 82 D HA 0.022 4.659 4.640 -0.005 0.000 0.250 82 D C 0.175 176.556 176.300 0.135 0.000 1.166 82 D CA 0.076 54.112 54.000 0.061 0.000 0.881 82 D CB 0.920 41.712 40.800 -0.013 0.000 1.164 82 D HN 0.248 nan 8.370 nan 0.000 0.467 83 R N 2.737 123.280 120.500 0.072 0.000 2.313 83 R HA 0.068 4.405 4.340 -0.005 0.000 0.199 83 R C 1.662 178.028 176.300 0.110 0.000 0.958 83 R CA 0.152 56.303 56.100 0.085 0.000 1.047 83 R CB 0.392 30.717 30.300 0.043 0.000 0.955 83 R HN 0.297 nan 8.270 nan 0.000 0.481 84 R N 0.290 120.842 120.500 0.087 0.000 2.280 84 R HA -0.034 4.303 4.340 -0.005 0.000 0.207 84 R C 0.412 176.860 176.300 0.248 0.000 1.043 84 R CA 0.880 57.033 56.100 0.089 0.000 1.006 84 R CB -0.120 30.165 30.300 -0.026 0.000 0.885 84 R HN 0.535 nan 8.270 nan 0.000 0.467 85 H N -3.397 115.747 119.070 0.123 0.000 2.966 85 H HA 0.598 5.150 4.556 -0.006 0.000 0.330 85 H C -1.048 174.350 175.328 0.117 0.000 1.292 85 H CA -1.206 54.962 56.048 0.199 0.000 1.127 85 H CB 1.634 31.576 29.762 0.301 0.000 1.863 85 H HN -0.033 nan 8.280 nan 0.000 0.543 86 S N -0.484 115.265 115.700 0.083 0.000 2.671 86 S HA 0.298 4.764 4.470 -0.005 0.000 0.277 86 S C -0.476 174.083 174.600 -0.068 0.000 1.165 86 S CA -0.805 57.370 58.200 -0.042 0.000 0.822 86 S CB 1.272 64.490 63.200 0.031 0.000 1.150 86 S HN 0.961 nan 8.310 nan 0.000 0.479 87 N N -0.338 118.324 118.700 -0.063 0.000 2.740 87 N HA -0.120 4.617 4.740 -0.005 0.000 0.248 87 N C -0.621 174.871 175.510 -0.030 0.000 1.062 87 N CA 0.669 53.702 53.050 -0.028 0.000 0.704 87 N CB -1.248 37.249 38.487 0.016 0.000 0.968 87 N HN 0.585 nan 8.380 nan 0.000 0.547 88 V N 0.884 120.723 119.914 -0.125 0.000 2.450 88 V HA 0.005 4.121 4.120 -0.005 0.000 0.281 88 V C 0.886 176.965 176.094 -0.026 0.000 1.019 88 V CA 0.639 62.863 62.300 -0.126 0.000 1.062 88 V CB 1.015 32.631 31.823 -0.344 0.000 0.979 88 V HN 0.210 nan 8.190 nan 0.000 0.477 89 E N 5.692 125.945 120.200 0.089 0.000 2.186 89 E HA 0.383 4.730 4.350 -0.005 0.000 0.255 89 E C -0.656 176.017 176.600 0.121 0.000 0.881 89 E CA -0.710 55.737 56.400 0.079 0.000 0.752 89 E CB 1.039 30.788 29.700 0.080 0.000 1.176 89 E HN 0.665 nan 8.360 nan 0.000 0.421 90 I N 6.257 126.870 120.570 0.072 0.000 2.587 90 I HA -0.052 4.115 4.170 -0.005 0.000 0.284 90 I C 1.040 177.181 176.117 0.040 0.000 1.134 90 I CA 0.302 61.643 61.300 0.067 0.000 1.410 90 I CB 0.642 38.657 38.000 0.025 0.000 1.392 90 I HN 0.680 nan 8.210 nan 0.000 0.545 91 L N 6.544 127.777 121.223 0.016 0.000 2.408 91 L HA 0.398 4.735 4.340 -0.005 0.000 0.215 91 L C 0.722 177.593 176.870 0.001 0.000 1.081 91 L CA 0.152 54.998 54.840 0.011 0.000 0.840 91 L CB 0.001 42.072 42.059 0.020 0.000 1.002 91 L HN 0.714 nan 8.230 nan 0.000 0.468 92 A N 0.151 122.951 122.820 -0.034 0.000 2.491 92 A HA 0.611 4.928 4.320 -0.005 0.000 0.293 92 A C -1.063 176.522 177.584 0.002 0.000 1.047 92 A CA -0.415 51.626 52.037 0.006 0.000 0.735 92 A CB 1.334 20.361 19.000 0.045 0.000 1.281 92 A HN 0.038 nan 8.150 nan 0.000 0.398 93 E N 1.351 121.572 120.200 0.035 0.000 2.272 93 E HA 0.575 4.922 4.350 -0.005 0.000 0.269 93 E C -1.410 175.227 176.600 0.061 0.000 0.877 93 E CA -0.478 55.948 56.400 0.043 0.000 0.755 93 E CB 2.347 32.065 29.700 0.030 0.000 1.192 93 E HN 0.781 nan 8.360 nan 0.000 0.422 94 E N 1.746 121.990 120.200 0.074 0.000 2.422 94 E HA 0.275 4.622 4.350 -0.005 0.000 0.289 94 E C -2.962 173.684 176.600 0.076 0.000 0.985 94 E CA -2.213 54.233 56.400 0.077 0.000 0.812 94 E CB 1.254 31.011 29.700 0.096 0.000 1.226 94 E HN 0.064 nan 8.360 nan 0.000 0.419 95 P HA -0.015 nan 4.420 nan 0.000 0.255 95 P C -0.437 176.905 177.300 0.071 0.000 1.173 95 P CA 0.671 63.806 63.100 0.059 0.000 0.780 95 P CB -0.065 31.669 31.700 0.057 0.000 0.758 96 I N -0.062 120.549 120.570 0.068 0.000 2.707 96 I HA 0.759 4.925 4.170 -0.005 0.000 0.309 96 I C 0.748 176.913 176.117 0.080 0.000 1.001 96 I CA -0.913 60.433 61.300 0.077 0.000 1.129 96 I CB 2.210 40.264 38.000 0.090 0.000 1.308 96 I HN 0.126 nan 8.210 nan 0.000 0.466 97 A N 2.463 125.341 122.820 0.096 0.000 2.108 97 A HA 0.534 4.851 4.320 -0.005 0.000 0.206 97 A C 1.139 178.799 177.584 0.126 0.000 1.212 97 A CA 0.608 52.728 52.037 0.137 0.000 0.843 97 A CB -0.104 18.958 19.000 0.102 0.000 0.902 97 A HN 0.783 nan 8.150 nan 0.000 0.477 98 K N 0.997 121.447 120.400 0.083 0.000 2.507 98 K HA 0.584 4.901 4.320 -0.005 0.000 0.252 98 K C -0.380 176.258 176.600 0.064 0.000 0.943 98 K CA -0.845 55.483 56.287 0.068 0.000 0.808 98 K CB 0.356 32.882 32.500 0.044 0.000 1.142 98 K HN 0.484 nan 8.250 nan 0.000 0.426 99 R N 1.925 122.469 120.500 0.073 0.000 2.523 99 R HA -0.035 4.302 4.340 -0.005 0.000 0.281 99 R C 0.918 177.251 176.300 0.055 0.000 0.969 99 R CA 0.299 56.456 56.100 0.094 0.000 1.093 99 R CB 0.420 30.780 30.300 0.100 0.000 0.917 99 R HN 0.804 nan 8.270 nan 0.000 0.408 100 R N 2.790 123.324 120.500 0.056 0.000 2.546 100 R HA 0.155 4.492 4.340 -0.005 0.000 0.320 100 R C -0.690 175.374 176.300 -0.394 0.000 1.021 100 R CA 0.094 56.103 56.100 -0.151 0.000 1.088 100 R CB 0.376 30.546 30.300 -0.216 0.000 1.278 100 R HN 0.322 nan 8.270 nan 0.000 0.557 101 F N 0.521 120.441 119.950 -0.049 0.000 2.556 101 F HA 0.558 5.081 4.527 -0.006 0.000 0.314 101 F C -0.103 175.691 175.800 -0.010 0.000 1.106 101 F CA -1.190 56.778 58.000 -0.054 0.000 0.911 101 F CB 2.129 41.102 39.000 -0.044 0.000 1.190 101 F HN 0.016 nan 8.300 nan 0.000 0.448 102 A N 3.151 126.060 122.820 0.148 0.000 2.343 102 A HA 0.617 4.934 4.320 -0.005 0.000 0.305 102 A C 0.702 178.367 177.584 0.135 0.000 1.308 102 A CA 0.338 52.438 52.037 0.105 0.000 0.949 102 A CB -0.719 18.309 19.000 0.046 0.000 1.148 102 A HN 1.439 nan 8.150 nan 0.000 0.545 103 G N 1.465 110.355 108.800 0.151 0.000 2.575 103 G HA2 -0.235 3.722 3.960 -0.005 0.000 0.267 103 G HA3 -0.235 3.722 3.960 -0.005 0.000 0.267 103 G C -0.253 174.794 174.900 0.246 0.000 1.264 103 G CA 0.575 45.782 45.100 0.179 0.000 0.935 103 G HN 1.486 nan 8.290 nan 0.000 0.568 104 W N 1.498 122.825 121.300 0.043 0.000 2.587 104 W HA 0.700 5.357 4.660 -0.005 0.000 0.324 104 W C -0.157 176.391 176.519 0.048 0.000 1.040 104 W CA -0.593 56.764 57.345 0.019 0.000 1.222 104 W CB 1.154 30.603 29.460 -0.019 0.000 1.381 104 W HN 0.693 nan 8.180 nan 0.000 0.483 105 H N 6.343 124.876 119.070 -0.896 0.000 2.529 105 H HA 0.524 5.077 4.556 -0.006 0.000 0.348 105 H C -1.251 173.456 175.328 -1.036 0.000 1.079 105 H CA -0.851 54.781 56.048 -0.693 0.000 1.198 105 H CB 2.013 31.519 29.762 -0.428 0.000 1.521 105 H HN 0.554 nan 8.280 nan 0.000 0.514 106 M N 4.417 123.318 119.600 -1.165 0.000 2.311 106 M HA 0.237 4.714 4.480 -0.005 0.000 0.325 106 M C -1.508 174.306 176.300 -0.809 0.000 1.061 106 M CA -0.387 54.418 55.300 -0.826 0.000 0.957 106 M CB 1.428 33.817 32.600 -0.350 0.000 1.646 106 M HN 0.619 nan 8.290 nan 0.000 0.434 107 Q N 5.187 124.678 119.800 -0.514 0.000 2.650 107 Q HA 0.536 4.873 4.340 -0.005 0.000 0.239 107 Q C -2.443 173.589 176.000 0.052 0.000 0.893 107 Q CA -0.188 55.490 55.803 -0.208 0.000 0.755 107 Q CB 0.972 29.654 28.738 -0.094 0.000 1.349 107 Q HN 0.898 nan 8.270 nan 0.000 0.461 108 L N 2.738 124.011 121.223 0.083 0.000 2.298 108 L HA 0.649 4.986 4.340 -0.005 0.000 0.284 108 L C -0.156 176.815 176.870 0.169 0.000 1.013 108 L CA -0.807 54.153 54.840 0.199 0.000 0.824 108 L CB 1.708 43.878 42.059 0.184 0.000 1.221 108 L HN 0.666 nan 8.230 nan 0.000 0.418 109 S N 2.086 117.889 115.700 0.171 0.000 2.525 109 S HA 0.595 5.062 4.470 -0.005 0.000 0.290 109 S C -0.577 174.082 174.600 0.098 0.000 1.152 109 S CA -0.728 57.535 58.200 0.105 0.000 1.072 109 S CB 1.837 65.078 63.200 0.069 0.000 1.027 109 S HN 0.708 nan 8.310 nan 0.000 0.500 110 C N 4.519 123.866 119.300 0.078 0.000 2.346 110 C HA 0.769 5.225 4.460 -0.005 0.000 0.326 110 C C 0.575 175.589 174.990 0.039 0.000 1.224 110 C CA -0.213 58.852 59.018 0.078 0.000 1.408 110 C CB -0.012 27.783 27.740 0.092 0.000 2.089 110 C HN 1.111 nan 8.230 nan 0.000 0.456 111 S N 4.199 119.912 115.700 0.021 0.000 2.640 111 S HA 0.333 4.800 4.470 -0.005 0.000 0.262 111 S C 0.818 175.427 174.600 0.015 0.000 1.232 111 S CA -0.273 57.931 58.200 0.007 0.000 0.988 111 S CB 0.586 63.778 63.200 -0.013 0.000 1.034 111 S HN 0.807 nan 8.310 nan 0.000 0.569 112 E N 0.726 120.931 120.200 0.008 0.000 2.106 112 E HA 0.025 4.372 4.350 -0.005 0.000 0.192 112 E C 2.198 178.806 176.600 0.013 0.000 0.984 112 E CA 1.202 57.608 56.400 0.010 0.000 0.806 112 E CB -0.683 29.020 29.700 0.006 0.000 0.750 112 E HN 0.683 nan 8.360 nan 0.000 0.458 113 A N 1.500 124.326 122.820 0.009 0.000 1.865 113 A HA -0.250 4.067 4.320 -0.005 0.000 0.217 113 A C 1.627 179.226 177.584 0.024 0.000 1.191 113 A CA 2.030 54.074 52.037 0.012 0.000 0.623 113 A CB -0.729 18.273 19.000 0.005 0.000 0.826 113 A HN 0.125 nan 8.150 nan 0.000 0.444 114 D N -0.849 119.572 120.400 0.035 0.000 2.221 114 D HA -0.128 4.508 4.640 -0.005 0.000 0.204 114 D C 1.904 178.231 176.300 0.045 0.000 0.982 114 D CA 1.134 55.168 54.000 0.057 0.000 0.857 114 D CB -0.258 40.600 40.800 0.096 0.000 0.934 114 D HN 0.490 nan 8.370 nan 0.000 0.475 115 M N -0.413 119.208 119.600 0.035 0.000 2.115 115 M HA -0.031 4.446 4.480 -0.005 0.000 0.261 115 M C 2.124 178.437 176.300 0.022 0.000 1.079 115 M CA 0.852 56.169 55.300 0.028 0.000 1.143 115 M CB 0.088 32.703 32.600 0.024 0.000 1.332 115 M HN -0.165 nan 8.290 nan 0.000 0.421 116 R N -0.145 120.366 120.500 0.019 0.000 2.170 116 R HA -0.118 4.219 4.340 -0.005 0.000 0.242 116 R C 1.579 177.890 176.300 0.018 0.000 1.145 116 R CA 1.301 57.410 56.100 0.016 0.000 0.984 116 R CB -0.655 29.653 30.300 0.013 0.000 0.869 116 R HN 0.278 nan 8.270 nan 0.000 0.455 117 S N -0.102 115.611 115.700 0.022 0.000 2.596 117 S HA 0.230 4.697 4.470 -0.005 0.000 0.248 117 S C 0.847 175.463 174.600 0.027 0.000 1.162 117 S CA -0.386 57.830 58.200 0.025 0.000 1.185 117 S CB -0.147 63.071 63.200 0.030 0.000 0.833 117 S HN 0.250 nan 8.310 nan 0.000 0.472 118 L N -0.195 121.042 121.223 0.023 0.000 3.888 118 L HA 0.361 4.697 4.340 -0.005 0.000 0.369 118 L C 1.277 178.157 176.870 0.016 0.000 1.200 118 L CA 0.154 55.006 54.840 0.020 0.000 1.268 118 L CB 0.391 42.464 42.059 0.023 0.000 1.573 118 L HN 0.475 nan 8.230 nan 0.000 0.632 119 G N 1.309 110.118 108.800 0.015 0.000 2.136 119 G HA2 -0.247 3.710 3.960 -0.005 0.000 0.242 119 G HA3 -0.247 3.710 3.960 -0.005 0.000 0.242 119 G C -0.074 174.833 174.900 0.012 0.000 0.989 119 G CA 0.184 45.291 45.100 0.013 0.000 0.682 119 G HN 0.178 nan 8.290 nan 0.000 0.522 120 L N -0.067 121.165 121.223 0.014 0.000 2.334 120 L HA 0.892 5.229 4.340 -0.005 0.000 0.272 120 L C 0.500 177.378 176.870 0.013 0.000 1.020 120 L CA -0.373 54.476 54.840 0.014 0.000 0.812 120 L CB 1.990 44.059 42.059 0.017 0.000 1.264 120 L HN 0.485 nan 8.230 nan 0.000 0.439 121 A N 1.321 124.148 122.820 0.012 0.000 2.606 121 A HA 0.626 4.943 4.320 -0.005 0.000 0.293 121 A C -1.354 176.236 177.584 0.010 0.000 1.082 121 A CA -0.558 51.485 52.037 0.011 0.000 0.685 121 A CB 1.741 20.747 19.000 0.009 0.000 1.284 121 A HN 0.580 nan 8.150 nan 0.000 0.408 122 E N 0.195 120.401 120.200 0.010 0.000 2.343 122 E HA 0.599 4.945 4.350 -0.005 0.000 0.269 122 E C -0.274 176.331 176.600 0.008 0.000 1.047 122 E CA 0.491 56.896 56.400 0.009 0.000 0.874 122 E CB 1.122 30.827 29.700 0.009 0.000 1.033 122 E HN 0.757 nan 8.360 nan 0.000 0.409 123 S N 2.575 118.280 115.700 0.007 0.000 2.543 123 S HA 0.590 5.057 4.470 -0.005 0.000 0.271 123 S C -1.536 173.068 174.600 0.006 0.000 1.148 123 S CA -0.901 57.303 58.200 0.006 0.000 0.914 123 S CB 0.909 64.113 63.200 0.006 0.000 1.096 123 S HN 0.413 nan 8.310 nan 0.000 0.471 124 R N 2.296 122.799 120.500 0.005 0.000 2.460 124 R HA 0.498 4.834 4.340 -0.005 0.000 0.303 124 R C -0.714 175.589 176.300 0.005 0.000 0.968 124 R CA -0.433 55.670 56.100 0.005 0.000 0.889 124 R CB 1.333 31.635 30.300 0.005 0.000 1.123 124 R HN 0.758 nan 8.270 nan 0.000 0.455 125 Q N 3.638 123.441 119.800 0.005 0.000 2.293 125 Q HA 0.455 4.791 4.340 -0.005 0.000 0.261 125 Q C -1.196 174.806 176.000 0.004 0.000 0.960 125 Q CA -0.758 55.048 55.803 0.004 0.000 0.882 125 Q CB 1.114 29.855 28.738 0.005 0.000 1.275 125 Q HN 0.564 nan 8.270 nan 0.000 0.445 126 I N 3.809 124.381 120.570 0.004 0.000 2.436 126 I HA 0.373 4.539 4.170 -0.005 0.000 0.289 126 I C -0.928 175.190 176.117 0.003 0.000 1.010 126 I CA -0.540 60.762 61.300 0.003 0.000 1.098 126 I CB 2.051 40.053 38.000 0.003 0.000 1.266 126 I HN 0.372 nan 8.210 nan 0.000 0.434 127 V N 4.476 124.392 119.914 0.003 0.000 2.680 127 V HA 0.454 4.571 4.120 -0.005 0.000 0.309 127 V C 0.060 176.156 176.094 0.003 0.000 1.052 127 V CA -0.648 61.654 62.300 0.003 0.000 0.908 127 V CB 2.307 34.132 31.823 0.003 0.000 1.001 127 V HN 0.679 nan 8.190 nan 0.000 0.431 128 T N 4.422 118.977 114.554 0.002 0.000 2.794 128 T HA 0.550 4.897 4.350 -0.005 0.000 0.296 128 T C -0.215 174.487 174.700 0.002 0.000 0.949 128 T CA -0.027 62.074 62.100 0.002 0.000 1.101 128 T CB 0.744 69.613 68.868 0.002 0.000 0.905 128 T HN 0.756 nan 8.240 nan 0.000 0.516 129 V N 0.000 119.915 119.914 0.002 0.000 2.409 129 V HA 0.000 4.117 4.120 -0.005 0.000 0.244 129 V CA 0.000 62.301 62.300 0.002 0.000 1.235 129 V CB 0.000 31.824 31.823 0.002 0.000 1.184 129 V HN 0.000 nan 8.190 nan 0.000 0.556