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 3jrq_1_B DATA FIRST_RESID 32 DATA SEQUENCE LTQDEFTQLS QSIAEFHTYQ LGNGRCSSLL AQRIHAPPET VWSVVRRFDR DATA SEQUENCE PQIYKHFIKS CNVSEDFEMR VGCTRDVNVI SGLPANTSRE RLDLLDDDRR DATA SEQUENCE VTGFSITGGE HRLRNYKSVT TVHRFEXXXX XXRIWTVVLE SYVVDVPEGN DATA SEQUENCE SEEDTRLFAD TVIRLNLQKL ASITEAMNR 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 32 L HA 0.000 nan 4.340 nan 0.000 0.249 32 L C 0.000 176.869 176.870 -0.002 0.000 1.165 32 L CA 0.000 54.841 54.840 0.002 0.000 0.813 32 L CB 0.000 42.098 42.059 0.066 0.000 0.961 33 T N -1.230 113.330 114.554 0.010 0.000 2.882 33 T HA 0.402 4.748 4.350 -0.008 0.000 0.287 33 T C 0.880 175.630 174.700 0.084 0.000 1.014 33 T CA -0.298 61.818 62.100 0.026 0.000 1.049 33 T CB 1.068 69.950 68.868 0.025 0.000 1.001 33 T HN 0.601 nan 8.240 nan 0.000 0.525 34 Q N 0.295 120.144 119.800 0.080 0.000 2.061 34 Q HA -0.163 4.173 4.340 -0.008 0.000 0.204 34 Q C 1.833 177.942 176.000 0.182 0.000 0.984 34 Q CA 2.079 57.963 55.803 0.136 0.000 0.846 34 Q CB -0.252 28.541 28.738 0.091 0.000 0.902 34 Q HN 0.735 nan 8.270 nan 0.000 0.421 35 D N 0.198 120.683 120.400 0.141 0.000 2.133 35 D HA -0.176 4.459 4.640 -0.008 0.000 0.195 35 D C 1.569 177.995 176.300 0.210 0.000 0.997 35 D CA 1.194 55.290 54.000 0.160 0.000 0.840 35 D CB 0.001 40.896 40.800 0.158 0.000 0.947 35 D HN 0.285 nan 8.370 nan 0.000 0.452 36 E N -0.968 119.336 120.200 0.174 0.000 2.028 36 E HA -0.126 4.220 4.350 -0.008 0.000 0.191 36 E C 1.855 178.596 176.600 0.236 0.000 0.988 36 E CA 0.420 56.901 56.400 0.136 0.000 0.799 36 E CB -0.175 29.445 29.700 -0.133 0.000 0.755 36 E HN 0.218 nan 8.360 nan 0.000 0.447 37 F N 1.460 121.448 119.950 0.064 0.000 2.126 37 F HA -0.243 4.279 4.527 -0.008 0.000 0.299 37 F C 2.351 178.186 175.800 0.059 0.000 1.096 37 F CA 1.640 59.669 58.000 0.049 0.000 1.255 37 F CB -0.616 38.398 39.000 0.023 0.000 0.997 37 F HN -0.070 nan 8.300 nan 0.000 0.479 38 T N -0.001 114.584 114.554 0.051 0.000 2.720 38 T HA -0.261 4.084 4.350 -0.008 0.000 0.268 38 T C 1.805 176.467 174.700 -0.063 0.000 1.037 38 T CA 1.923 64.008 62.100 -0.025 0.000 1.144 38 T CB -0.268 68.651 68.868 0.086 0.000 0.864 38 T HN 0.421 nan 8.240 nan 0.000 0.444 39 Q N -0.348 119.466 119.800 0.025 0.000 2.472 39 Q HA 0.107 4.442 4.340 -0.008 0.000 0.208 39 Q C 1.199 177.141 176.000 -0.096 0.000 0.958 39 Q CA 0.376 56.170 55.803 -0.015 0.000 0.932 39 Q CB 0.132 28.896 28.738 0.044 0.000 1.007 39 Q HN 0.292 nan 8.270 nan 0.000 0.508 40 L N -0.448 120.691 121.223 -0.140 0.000 2.607 40 L HA 0.044 4.379 4.340 -0.008 0.000 0.228 40 L C 2.099 178.808 176.870 -0.270 0.000 1.123 40 L CA 0.880 55.582 54.840 -0.231 0.000 0.890 40 L CB -0.260 41.672 42.059 -0.212 0.000 1.103 40 L HN 0.138 nan 8.230 nan 0.000 0.468 41 S N -1.114 114.395 115.700 -0.319 0.000 2.402 41 S HA -0.230 4.235 4.470 -0.008 0.000 0.229 41 S C 1.909 176.409 174.600 -0.166 0.000 1.021 41 S CA 1.007 59.014 58.200 -0.321 0.000 0.974 41 S CB -0.144 62.849 63.200 -0.345 0.000 0.800 41 S HN 0.351 nan 8.310 nan 0.000 0.484 42 Q N 1.802 121.525 119.800 -0.129 0.000 2.079 42 Q HA 0.033 4.368 4.340 -0.008 0.000 0.200 42 Q C 2.285 178.245 176.000 -0.065 0.000 0.974 42 Q CA 2.060 57.807 55.803 -0.094 0.000 0.840 42 Q CB -0.864 27.824 28.738 -0.083 0.000 0.898 42 Q HN 0.618 nan 8.270 nan 0.000 0.430 43 S N -0.089 115.609 115.700 -0.002 0.000 2.383 43 S HA -0.131 4.335 4.470 -0.008 0.000 0.229 43 S C 1.857 176.585 174.600 0.213 0.000 1.030 43 S CA 1.267 59.575 58.200 0.179 0.000 1.002 43 S CB -0.338 63.024 63.200 0.272 0.000 0.829 43 S HN 0.377 nan 8.310 nan 0.000 0.467 44 I N 1.766 122.406 120.570 0.117 0.000 2.163 44 I HA -0.258 3.907 4.170 -0.008 0.000 0.243 44 I C 2.681 178.830 176.117 0.052 0.000 1.085 44 I CA 1.265 62.656 61.300 0.151 0.000 1.347 44 I CB -0.489 37.527 38.000 0.026 0.000 1.044 44 I HN 0.272 nan 8.210 nan 0.000 0.408 45 A N 0.061 122.857 122.820 -0.040 0.000 1.908 45 A HA -0.297 4.019 4.320 -0.008 0.000 0.218 45 A C 2.326 179.800 177.584 -0.183 0.000 1.181 45 A CA 2.202 54.182 52.037 -0.096 0.000 0.627 45 A CB -0.708 18.232 19.000 -0.101 0.000 0.818 45 A HN 0.553 nan 8.150 nan 0.000 0.445 46 E N -1.908 118.132 120.200 -0.267 0.000 2.107 46 E HA -0.102 4.244 4.350 -0.008 0.000 0.191 46 E C 1.076 177.248 176.600 -0.713 0.000 0.982 46 E CA 1.212 57.272 56.400 -0.566 0.000 0.809 46 E CB -0.092 29.113 29.700 -0.826 0.000 0.756 46 E HN 0.608 nan 8.360 nan 0.000 0.459 47 F N -1.637 118.198 119.950 -0.191 0.000 2.746 47 F HA 0.246 4.768 4.527 -0.007 0.000 0.313 47 F C 1.025 176.502 175.800 -0.538 0.000 1.095 47 F CA -0.128 57.654 58.000 -0.364 0.000 1.224 47 F CB 0.790 39.531 39.000 -0.431 0.000 1.060 47 F HN 0.053 nan 8.300 nan 0.000 0.584 48 H N -0.566 118.472 119.070 -0.052 0.000 2.549 48 H HA 0.351 4.902 4.556 -0.008 0.000 0.253 48 H C -0.369 174.816 175.328 -0.238 0.000 1.170 48 H CA 0.115 56.084 56.048 -0.133 0.000 0.943 48 H CB 0.326 30.128 29.762 0.065 0.000 1.849 48 H HN -0.081 nan 8.280 nan 0.000 0.603 49 T N 0.830 115.213 114.554 -0.286 0.000 2.807 49 T HA 0.468 4.813 4.350 -0.008 0.000 0.279 49 T C -0.504 173.969 174.700 -0.378 0.000 0.993 49 T CA -0.438 61.546 62.100 -0.194 0.000 0.970 49 T CB 1.589 70.403 68.868 -0.091 0.000 0.950 49 T HN 0.074 nan 8.240 nan 0.000 0.441 50 Y N 0.560 120.849 120.300 -0.018 0.000 2.630 50 Y HA 0.501 5.047 4.550 -0.008 0.000 0.337 50 Y C 0.559 176.445 175.900 -0.024 0.000 1.051 50 Y CA -1.416 56.668 58.100 -0.027 0.000 1.121 50 Y CB 1.246 39.679 38.460 -0.046 0.000 1.299 50 Y HN 0.450 nan 8.280 nan 0.000 0.498 51 Q N 1.544 121.440 119.800 0.160 0.000 2.257 51 Q HA 0.240 4.575 4.340 -0.008 0.000 0.273 51 Q C -1.833 174.217 176.000 0.084 0.000 1.153 51 Q CA 0.444 56.301 55.803 0.089 0.000 0.922 51 Q CB -0.337 28.445 28.738 0.073 0.000 1.242 51 Q HN 0.480 nan 8.270 nan 0.000 0.409 52 L N 3.796 125.055 121.223 0.060 0.000 2.317 52 L HA 0.870 5.206 4.340 -0.008 0.000 0.281 52 L C 0.500 177.386 176.870 0.027 0.000 1.024 52 L CA 0.052 54.916 54.840 0.040 0.000 0.810 52 L CB 2.076 44.157 42.059 0.037 0.000 1.240 52 L HN 0.739 nan 8.230 nan 0.000 0.427 53 G N 1.423 110.235 108.800 0.021 0.000 2.548 53 G HA2 0.201 4.156 3.960 -0.008 0.000 0.301 53 G HA3 0.201 4.156 3.960 -0.008 0.000 0.301 53 G C -1.573 173.338 174.900 0.018 0.000 1.349 53 G CA -1.022 44.090 45.100 0.019 0.000 0.792 53 G HN 0.636 nan 8.290 nan 0.000 0.481 54 N N -0.218 118.492 118.700 0.017 0.000 2.395 54 N HA 0.259 4.994 4.740 -0.008 0.000 0.246 54 N C 1.283 176.805 175.510 0.021 0.000 1.246 54 N CA 0.548 53.609 53.050 0.018 0.000 0.879 54 N CB 0.754 39.251 38.487 0.016 0.000 1.098 54 N HN 1.872 nan 8.380 nan 0.000 0.444 55 G N 0.166 108.980 108.800 0.023 0.000 2.205 55 G HA2 -0.315 3.640 3.960 -0.008 0.000 0.269 55 G HA3 -0.315 3.640 3.960 -0.008 0.000 0.269 55 G C 0.001 174.920 174.900 0.032 0.000 0.977 55 G CA 0.380 45.496 45.100 0.028 0.000 0.652 55 G HN 0.661 nan 8.290 nan 0.000 0.539 56 R N -0.795 119.721 120.500 0.026 0.000 2.732 56 R HA 0.726 5.061 4.340 -0.008 0.000 0.278 56 R C -0.362 175.949 176.300 0.018 0.000 0.976 56 R CA -0.130 55.983 56.100 0.021 0.000 0.963 56 R CB 1.503 31.806 30.300 0.005 0.000 1.150 56 R HN 0.484 nan 8.270 nan 0.000 0.478 57 C N 0.059 119.368 119.300 0.015 0.000 2.797 57 C HA 0.789 5.244 4.460 -0.008 0.000 0.306 57 C C -0.637 174.298 174.990 -0.090 0.000 1.207 57 C CA -0.248 58.782 59.018 0.021 0.000 1.507 57 C CB 1.885 29.695 27.740 0.118 0.000 2.028 57 C HN 0.851 nan 8.230 nan 0.000 0.475 58 S N 2.640 118.215 115.700 -0.208 0.000 2.537 58 S HA 0.827 5.293 4.470 -0.008 0.000 0.271 58 S C -1.218 173.065 174.600 -0.529 0.000 1.148 58 S CA -0.147 57.748 58.200 -0.508 0.000 0.868 58 S CB 1.861 64.900 63.200 -0.268 0.000 1.115 58 S HN 1.214 nan 8.310 nan 0.000 0.461 59 S N 1.548 116.730 115.700 -0.862 0.000 2.596 59 S HA 0.822 5.288 4.470 -0.008 0.000 0.270 59 S C -2.203 172.256 174.600 -0.234 0.000 1.155 59 S CA -0.528 57.425 58.200 -0.411 0.000 0.827 59 S CB 1.478 64.542 63.200 -0.226 0.000 1.130 59 S HN 0.841 nan 8.310 nan 0.000 0.467 60 L N 2.891 124.090 121.223 -0.041 0.000 2.385 60 L HA 0.817 5.153 4.340 -0.008 0.000 0.273 60 L C -1.948 174.953 176.870 0.052 0.000 0.990 60 L CA -0.258 54.590 54.840 0.013 0.000 0.821 60 L CB 1.340 43.410 42.059 0.019 0.000 1.279 60 L HN 0.646 nan 8.230 nan 0.000 0.412 61 L N 4.145 125.412 121.223 0.073 0.000 2.323 61 L HA 1.013 5.348 4.340 -0.008 0.000 0.265 61 L C -0.552 176.361 176.870 0.072 0.000 1.012 61 L CA -0.288 54.605 54.840 0.087 0.000 0.820 61 L CB 2.125 44.262 42.059 0.131 0.000 1.334 61 L HN 0.772 nan 8.230 nan 0.000 0.427 62 A N 1.491 124.355 122.820 0.074 0.000 2.449 62 A HA 0.847 5.162 4.320 -0.008 0.000 0.302 62 A C -1.477 176.149 177.584 0.069 0.000 1.048 62 A CA -0.466 51.618 52.037 0.079 0.000 0.708 62 A CB 1.877 20.926 19.000 0.083 0.000 1.274 62 A HN 0.559 nan 8.150 nan 0.000 0.410 63 Q N 1.047 120.892 119.800 0.074 0.000 2.263 63 Q HA 0.458 4.793 4.340 -0.008 0.000 0.266 63 Q C -0.817 175.206 176.000 0.038 0.000 1.002 63 Q CA -0.330 55.501 55.803 0.047 0.000 0.790 63 Q CB 1.367 30.136 28.738 0.052 0.000 1.272 63 Q HN 0.793 nan 8.270 nan 0.000 0.435 64 R N 4.265 124.758 120.500 -0.012 0.000 2.438 64 R HA 0.533 4.868 4.340 -0.008 0.000 0.287 64 R C -0.814 175.407 176.300 -0.131 0.000 1.077 64 R CA -0.024 56.047 56.100 -0.050 0.000 1.034 64 R CB 0.495 30.694 30.300 -0.167 0.000 0.993 64 R HN 0.753 nan 8.270 nan 0.000 0.459 65 I N 3.733 124.253 120.570 -0.083 0.000 2.545 65 I HA 0.195 4.361 4.170 -0.008 0.000 0.292 65 I C -0.214 175.825 176.117 -0.130 0.000 1.040 65 I CA -0.979 60.249 61.300 -0.120 0.000 1.068 65 I CB 2.077 40.079 38.000 0.003 0.000 1.251 65 I HN 0.618 nan 8.210 nan 0.000 0.424 66 H N 5.352 124.480 119.070 0.097 0.000 2.640 66 H HA 0.600 5.151 4.556 -0.008 0.000 0.220 66 H C -0.209 175.190 175.328 0.117 0.000 1.852 66 H CA -0.075 56.042 56.048 0.114 0.000 1.275 66 H CB 0.136 29.921 29.762 0.038 0.000 1.675 66 H HN 0.667 nan 8.280 nan 0.000 0.523 67 A N 1.599 124.535 122.820 0.193 0.000 2.566 67 A HA 0.600 4.915 4.320 -0.008 0.000 0.292 67 A C -2.814 174.855 177.584 0.143 0.000 1.112 67 A CA -1.874 50.251 52.037 0.146 0.000 0.707 67 A CB 1.528 20.585 19.000 0.094 0.000 1.302 67 A HN 0.024 nan 8.150 nan 0.000 0.409 68 P HA 0.237 nan 4.420 nan 0.000 0.268 68 P C -2.074 175.276 177.300 0.083 0.000 1.205 68 P CA -0.994 62.160 63.100 0.091 0.000 0.771 68 P CB 0.309 32.052 31.700 0.071 0.000 0.858 69 P HA -0.148 nan 4.420 nan 0.000 0.220 69 P C 0.918 178.284 177.300 0.110 0.000 1.148 69 P CA 1.408 64.549 63.100 0.069 0.000 0.803 69 P CB -0.031 31.674 31.700 0.007 0.000 0.782 70 E N -0.882 119.374 120.200 0.094 0.000 2.153 70 E HA -0.124 4.221 4.350 -0.008 0.000 0.194 70 E C 1.878 178.566 176.600 0.146 0.000 0.988 70 E CA 1.518 58.005 56.400 0.144 0.000 0.811 70 E CB -1.602 28.154 29.700 0.094 0.000 0.746 70 E HN 0.220 nan 8.360 nan 0.000 0.466 71 T N 0.346 114.958 114.554 0.096 0.000 2.770 71 T HA -0.092 4.253 4.350 -0.008 0.000 0.263 71 T C 2.036 176.769 174.700 0.055 0.000 1.039 71 T CA 1.180 63.319 62.100 0.065 0.000 1.142 71 T CB -0.300 68.600 68.868 0.052 0.000 0.868 71 T HN -0.016 nan 8.240 nan 0.000 0.435 72 V N 0.977 120.937 119.914 0.076 0.000 2.287 72 V HA -0.185 3.930 4.120 -0.008 0.000 0.248 72 V C 2.055 178.194 176.094 0.076 0.000 1.053 72 V CA 1.577 63.908 62.300 0.052 0.000 1.027 72 V CB -0.743 31.122 31.823 0.069 0.000 0.646 72 V HN 0.681 nan 8.190 nan 0.000 0.447 73 W N 1.495 122.770 121.300 -0.042 0.000 2.358 73 W HA -0.251 4.406 4.660 -0.005 0.000 0.303 73 W C 2.758 179.268 176.519 -0.014 0.000 1.208 73 W CA 1.976 59.300 57.345 -0.036 0.000 1.274 73 W CB -0.211 29.224 29.460 -0.043 0.000 1.138 73 W HN 0.501 nan 8.180 nan 0.000 0.515 74 S N 0.176 115.814 115.700 -0.103 0.000 2.440 74 S HA -0.184 4.282 4.470 -0.008 0.000 0.238 74 S C 1.569 176.034 174.600 -0.224 0.000 1.010 74 S CA 1.598 59.679 58.200 -0.198 0.000 0.972 74 S CB -0.661 62.511 63.200 -0.046 0.000 0.774 74 S HN 0.109 nan 8.310 nan 0.000 0.501 75 V N 0.670 120.477 119.914 -0.178 0.000 2.492 75 V HA 0.063 4.178 4.120 -0.008 0.000 0.241 75 V C 2.562 178.559 176.094 -0.162 0.000 1.041 75 V CA 0.987 63.206 62.300 -0.136 0.000 1.057 75 V CB -0.346 31.407 31.823 -0.117 0.000 0.711 75 V HN 0.427 nan 8.190 nan 0.000 0.468 76 V N 1.794 121.567 119.914 -0.235 0.000 2.594 76 V HA -0.224 3.891 4.120 -0.008 0.000 0.253 76 V C 2.519 178.470 176.094 -0.238 0.000 1.069 76 V CA 2.370 64.569 62.300 -0.169 0.000 1.082 76 V CB -0.812 30.978 31.823 -0.056 0.000 0.680 76 V HN 0.696 nan 8.190 nan 0.000 0.469 77 R N 0.194 120.341 120.500 -0.589 0.000 2.297 77 R HA 0.066 4.402 4.340 -0.008 0.000 0.197 77 R C 1.124 177.290 176.300 -0.223 0.000 0.943 77 R CA 0.097 55.789 56.100 -0.680 0.000 1.038 77 R CB -0.079 29.438 30.300 -1.305 0.000 0.957 77 R HN 0.262 nan 8.270 nan 0.000 0.484 78 R N 1.504 121.934 120.500 -0.117 0.000 3.266 78 R HA 0.044 4.379 4.340 -0.008 0.000 0.224 78 R C -0.071 176.261 176.300 0.054 0.000 1.525 78 R CA -0.308 55.785 56.100 -0.011 0.000 1.364 78 R CB -0.054 30.222 30.300 -0.039 0.000 1.276 78 R HN 0.197 nan 8.270 nan 0.000 0.660 79 F N 2.573 122.507 119.950 -0.026 0.000 2.236 79 F HA -0.267 4.256 4.527 -0.006 0.000 0.302 79 F C 1.816 177.563 175.800 -0.087 0.000 1.073 79 F CA 2.103 60.087 58.000 -0.027 0.000 1.336 79 F CB 0.257 39.303 39.000 0.078 0.000 1.040 79 F HN 0.421 nan 8.300 nan 0.000 0.507 80 D N -0.459 119.932 120.400 -0.015 0.000 2.347 80 D HA -0.097 4.538 4.640 -0.008 0.000 0.213 80 D C 0.524 176.644 176.300 -0.301 0.000 0.985 80 D CA 0.543 54.351 54.000 -0.321 0.000 0.879 80 D CB -0.450 40.071 40.800 -0.464 0.000 0.919 80 D HN 0.341 nan 8.370 nan 0.000 0.526 81 R N 0.794 121.168 120.500 -0.210 0.000 2.738 81 R HA 0.220 4.555 4.340 -0.008 0.000 0.280 81 R C -2.027 174.156 176.300 -0.196 0.000 1.456 81 R CA -1.135 54.852 56.100 -0.188 0.000 1.612 81 R CB 1.463 31.689 30.300 -0.123 0.000 1.286 81 R HN 0.077 nan 8.270 nan 0.000 0.660 82 P HA -0.233 nan 4.420 nan 0.000 0.217 82 P C 1.251 178.327 177.300 -0.373 0.000 1.151 82 P CA 1.123 64.003 63.100 -0.367 0.000 0.828 82 P CB 0.285 31.712 31.700 -0.455 0.000 0.788 83 Q N 1.129 120.762 119.800 -0.279 0.000 2.389 83 Q HA -0.181 4.154 4.340 -0.008 0.000 0.213 83 Q C 2.048 177.936 176.000 -0.186 0.000 0.989 83 Q CA 1.612 57.280 55.803 -0.225 0.000 0.891 83 Q CB -1.480 27.158 28.738 -0.167 0.000 0.923 83 Q HN 0.394 nan 8.270 nan 0.000 0.455 84 I N -0.825 119.660 120.570 -0.142 0.000 2.315 84 I HA -0.180 3.985 4.170 -0.008 0.000 0.248 84 I C 2.097 178.201 176.117 -0.022 0.000 1.117 84 I CA 1.357 62.618 61.300 -0.066 0.000 1.404 84 I CB -0.387 37.597 38.000 -0.027 0.000 1.071 84 I HN 0.180 nan 8.210 nan 0.000 0.419 85 Y N -0.276 119.932 120.300 -0.154 0.000 2.453 85 Y HA 0.521 5.067 4.550 -0.007 0.000 0.247 85 Y C 0.407 176.154 175.900 -0.254 0.000 1.124 85 Y CA -1.237 56.744 58.100 -0.197 0.000 1.243 85 Y CB -0.602 37.775 38.460 -0.138 0.000 1.213 85 Y HN -0.130 nan 8.280 nan 0.000 0.523 86 K N 1.839 121.803 120.400 -0.727 0.000 2.258 86 K HA 0.098 4.413 4.320 -0.008 0.000 0.284 86 K C 0.159 176.536 176.600 -0.372 0.000 1.051 86 K CA -0.473 55.460 56.287 -0.590 0.000 0.923 86 K CB 0.645 32.804 32.500 -0.569 0.000 1.046 86 K HN 0.257 nan 8.250 nan 0.000 0.474 87 H N 1.868 120.733 119.070 -0.342 0.000 2.352 87 H HA -0.124 4.427 4.556 -0.009 0.000 0.299 87 H C 0.826 175.837 175.328 -0.528 0.000 1.097 87 H CA 1.756 57.488 56.048 -0.526 0.000 1.311 87 H CB 0.186 29.380 29.762 -0.948 0.000 1.377 87 H HN 0.491 nan 8.280 nan 0.000 0.504 88 F N -0.080 119.888 119.950 0.030 0.000 2.641 88 F HA 0.248 4.770 4.527 -0.009 0.000 0.302 88 F C 0.533 176.298 175.800 -0.059 0.000 1.098 88 F CA -0.173 57.815 58.000 -0.019 0.000 1.318 88 F CB 0.120 39.095 39.000 -0.041 0.000 1.035 88 F HN -0.127 nan 8.300 nan 0.000 0.551 89 I N 0.485 121.071 120.570 0.027 0.000 2.342 89 I HA 0.119 4.284 4.170 -0.008 0.000 0.291 89 I C 1.443 177.537 176.117 -0.037 0.000 1.010 89 I CA -0.101 61.179 61.300 -0.033 0.000 1.308 89 I CB 1.449 39.379 38.000 -0.115 0.000 1.400 89 I HN 0.015 nan 8.210 nan 0.000 0.488 90 K N 3.626 124.010 120.400 -0.027 0.000 2.044 90 K HA 0.040 4.355 4.320 -0.008 0.000 0.204 90 K C 0.515 177.082 176.600 -0.054 0.000 1.045 90 K CA 0.893 57.161 56.287 -0.031 0.000 0.951 90 K CB 0.328 32.817 32.500 -0.018 0.000 0.738 90 K HN 0.789 nan 8.250 nan 0.000 0.443 91 S N -1.311 114.351 115.700 -0.064 0.000 2.588 91 S HA 0.404 4.870 4.470 -0.008 0.000 0.275 91 S C -1.179 173.357 174.600 -0.107 0.000 1.130 91 S CA -1.106 57.045 58.200 -0.082 0.000 0.855 91 S CB 1.907 65.068 63.200 -0.065 0.000 1.116 91 S HN 0.256 nan 8.310 nan 0.000 0.472 92 C N 2.475 121.694 119.300 -0.135 0.000 2.442 92 C HA 0.666 5.122 4.460 -0.008 0.000 0.335 92 C C -1.025 173.862 174.990 -0.172 0.000 1.134 92 C CA -0.383 58.529 59.018 -0.176 0.000 1.344 92 C CB -0.859 26.738 27.740 -0.240 0.000 1.956 92 C HN 1.012 nan 8.230 nan 0.000 0.438 93 N N 3.188 121.802 118.700 -0.143 0.000 2.421 93 N HA 0.689 5.425 4.740 -0.008 0.000 0.285 93 N C -0.309 175.117 175.510 -0.140 0.000 1.027 93 N CA -0.550 52.425 53.050 -0.125 0.000 0.918 93 N CB 1.927 40.370 38.487 -0.073 0.000 1.152 93 N HN 0.669 nan 8.380 nan 0.000 0.485 94 V N -0.677 119.134 119.914 -0.172 0.000 3.103 94 V HA 0.624 4.739 4.120 -0.008 0.000 0.318 94 V C 0.602 176.690 176.094 -0.009 0.000 1.114 94 V CA -1.103 61.118 62.300 -0.132 0.000 1.020 94 V CB 1.517 33.065 31.823 -0.458 0.000 1.085 94 V HN 0.694 nan 8.190 nan 0.000 0.446 95 S N 0.219 115.990 115.700 0.118 0.000 2.550 95 S HA -0.013 4.452 4.470 -0.008 0.000 0.285 95 S C 1.037 175.712 174.600 0.126 0.000 1.326 95 S CA 0.991 59.274 58.200 0.138 0.000 1.037 95 S CB 0.098 63.411 63.200 0.188 0.000 0.838 95 S HN 0.909 nan 8.310 nan 0.000 0.519 96 E N 1.505 121.755 120.200 0.084 0.000 2.097 96 E HA -0.182 4.164 4.350 -0.008 0.000 0.196 96 E C 0.864 177.518 176.600 0.090 0.000 1.000 96 E CA 1.571 58.011 56.400 0.067 0.000 0.804 96 E CB -0.156 29.571 29.700 0.046 0.000 0.740 96 E HN 0.881 nan 8.360 nan 0.000 0.454 97 D N 0.038 120.501 120.400 0.105 0.000 2.593 97 D HA -0.043 4.592 4.640 -0.008 0.000 0.241 97 D C -0.146 176.230 176.300 0.127 0.000 1.257 97 D CA -0.678 53.379 54.000 0.095 0.000 0.828 97 D CB -0.707 40.124 40.800 0.052 0.000 1.049 97 D HN 0.016 nan 8.370 nan 0.000 0.490 98 F N 3.082 123.045 119.950 0.021 0.000 2.637 98 F HA 0.011 4.535 4.527 -0.005 0.000 0.372 98 F C 0.315 176.131 175.800 0.027 0.000 1.107 98 F CA 0.374 58.392 58.000 0.031 0.000 1.325 98 F CB 0.607 39.629 39.000 0.037 0.000 1.016 98 F HN 0.142 nan 8.300 nan 0.000 0.593 99 E N 6.860 126.562 120.200 -0.830 0.000 2.304 99 E HA 0.255 4.601 4.350 -0.008 0.000 0.277 99 E C -1.348 174.661 176.600 -0.986 0.000 0.898 99 E CA -1.048 54.955 56.400 -0.661 0.000 0.764 99 E CB 1.526 31.061 29.700 -0.276 0.000 1.216 99 E HN 0.723 nan 8.360 nan 0.000 0.419 100 M N 4.328 123.534 119.600 -0.658 0.000 2.194 100 M HA 0.225 4.700 4.480 -0.008 0.000 0.347 100 M C -0.605 175.551 176.300 -0.240 0.000 1.439 100 M CA 0.389 55.443 55.300 -0.410 0.000 1.131 100 M CB -0.177 32.440 32.600 0.029 0.000 1.733 100 M HN 0.773 nan 8.290 nan 0.000 0.467 101 R N 2.326 122.681 120.500 -0.242 0.000 2.765 101 R HA 0.436 4.771 4.340 -0.008 0.000 0.277 101 R C -1.594 174.612 176.300 -0.156 0.000 1.028 101 R CA -1.189 54.819 56.100 -0.152 0.000 0.860 101 R CB 0.575 30.794 30.300 -0.134 0.000 1.270 101 R HN 0.256 nan 8.270 nan 0.000 0.484 102 V N 1.632 121.483 119.914 -0.106 0.000 2.644 102 V HA 0.217 4.332 4.120 -0.008 0.000 0.305 102 V C 1.570 177.613 176.094 -0.085 0.000 1.053 102 V CA 2.263 64.506 62.300 -0.095 0.000 1.186 102 V CB 0.590 32.385 31.823 -0.046 0.000 0.895 102 V HN 1.106 nan 8.190 nan 0.000 0.490 103 G N 2.858 111.608 108.800 -0.083 0.000 2.175 103 G HA2 -0.261 3.694 3.960 -0.008 0.000 0.244 103 G HA3 -0.261 3.694 3.960 -0.008 0.000 0.244 103 G C 0.458 175.346 174.900 -0.020 0.000 0.982 103 G CA 0.049 45.130 45.100 -0.032 0.000 0.641 103 G HN 1.387 nan 8.290 nan 0.000 0.527 104 C N -0.105 119.150 119.300 -0.074 0.000 2.705 104 C HA 0.838 5.293 4.460 -0.008 0.000 0.382 104 C C 0.764 175.885 174.990 0.219 0.000 1.322 104 C CA 0.335 59.374 59.018 0.034 0.000 2.290 104 C CB 1.175 28.873 27.740 -0.069 0.000 2.650 104 C HN 0.711 nan 8.230 nan 0.000 0.695 105 T N 1.079 115.883 114.554 0.416 0.000 2.909 105 T HA 0.752 5.098 4.350 -0.008 0.000 0.299 105 T C -0.821 174.131 174.700 0.421 0.000 1.073 105 T CA -0.664 61.681 62.100 0.409 0.000 0.999 105 T CB 0.961 69.971 68.868 0.237 0.000 1.098 105 T HN 1.035 nan 8.240 nan 0.000 0.477 106 R N 1.512 122.164 120.500 0.254 0.000 2.771 106 R HA 0.771 5.106 4.340 -0.008 0.000 0.274 106 R C -1.907 174.375 176.300 -0.030 0.000 0.987 106 R CA -0.947 55.151 56.100 -0.005 0.000 0.908 106 R CB 1.408 31.502 30.300 -0.342 0.000 1.213 106 R HN 0.319 nan 8.270 nan 0.000 0.468 107 D N 2.174 122.537 120.400 -0.062 0.000 2.308 107 D HA 0.329 4.964 4.640 -0.008 0.000 0.242 107 D C -0.641 175.605 176.300 -0.091 0.000 1.059 107 D CA -0.435 53.537 54.000 -0.047 0.000 0.830 107 D CB 2.265 43.055 40.800 -0.016 0.000 1.161 107 D HN 0.477 nan 8.370 nan 0.000 0.494 108 V N 0.629 120.493 119.914 -0.083 0.000 2.604 108 V HA 0.631 4.746 4.120 -0.008 0.000 0.305 108 V C -0.713 175.349 176.094 -0.053 0.000 1.043 108 V CA -0.770 61.470 62.300 -0.099 0.000 0.888 108 V CB 1.987 33.718 31.823 -0.153 0.000 0.995 108 V HN 0.247 nan 8.190 nan 0.000 0.429 109 N N 3.355 122.024 118.700 -0.052 0.000 2.426 109 N HA 0.580 5.316 4.740 -0.008 0.000 0.275 109 N C -0.491 175.006 175.510 -0.022 0.000 1.019 109 N CA -0.202 52.831 53.050 -0.028 0.000 0.941 109 N CB 1.834 40.304 38.487 -0.029 0.000 1.123 109 N HN 0.698 nan 8.380 nan 0.000 0.486 110 V N 3.080 122.993 119.914 -0.003 0.000 2.743 110 V HA 0.366 4.481 4.120 -0.008 0.000 0.301 110 V C 0.974 177.086 176.094 0.030 0.000 1.057 110 V CA -0.948 61.362 62.300 0.018 0.000 1.006 110 V CB 1.120 32.952 31.823 0.015 0.000 1.024 110 V HN 0.536 nan 8.190 nan 0.000 0.473 111 I N 1.794 122.402 120.570 0.063 0.000 2.892 111 I HA 0.308 4.474 4.170 -0.008 0.000 0.287 111 I C 0.874 177.022 176.117 0.051 0.000 1.205 111 I CA -0.063 61.273 61.300 0.059 0.000 1.409 111 I CB 0.496 38.548 38.000 0.086 0.000 1.367 111 I HN 0.737 nan 8.210 nan 0.000 0.597 112 S N 3.150 118.870 115.700 0.034 0.000 2.589 112 S HA 0.439 4.904 4.470 -0.008 0.000 0.265 112 S C 1.106 175.723 174.600 0.029 0.000 1.342 112 S CA -0.095 58.119 58.200 0.023 0.000 1.005 112 S CB 0.826 64.035 63.200 0.014 0.000 0.909 112 S HN 2.008 nan 8.310 nan 0.000 0.555 113 G N -0.240 108.570 108.800 0.016 0.000 2.143 113 G HA2 -0.181 3.774 3.960 -0.008 0.000 0.249 113 G HA3 -0.181 3.774 3.960 -0.008 0.000 0.249 113 G C -0.403 174.499 174.900 0.004 0.000 0.981 113 G CA 0.312 45.419 45.100 0.012 0.000 0.665 113 G HN 0.751 nan 8.290 nan 0.000 0.528 114 L N 0.551 121.771 121.223 -0.005 0.000 2.322 114 L HA 0.672 5.007 4.340 -0.008 0.000 0.269 114 L C -1.413 175.435 176.870 -0.036 0.000 1.012 114 L CA -2.019 52.803 54.840 -0.030 0.000 0.815 114 L CB 1.446 43.471 42.059 -0.057 0.000 1.295 114 L HN -0.077 nan 8.230 nan 0.000 0.438 115 P HA 0.279 nan 4.420 nan 0.000 0.237 115 P C -1.154 176.114 177.300 -0.052 0.000 1.723 115 P CA 0.178 63.219 63.100 -0.098 0.000 0.882 115 P CB 0.077 31.638 31.700 -0.232 0.000 1.810 116 A N 0.343 123.158 122.820 -0.009 0.000 2.580 116 A HA 0.293 4.609 4.320 -0.008 0.000 0.301 116 A C 0.139 177.739 177.584 0.027 0.000 1.054 116 A CA -0.662 51.400 52.037 0.041 0.000 0.751 116 A CB 0.309 19.349 19.000 0.066 0.000 1.275 116 A HN 0.044 nan 8.150 nan 0.000 0.403 117 N N -0.216 118.506 118.700 0.036 0.000 2.436 117 N HA 0.114 4.849 4.740 -0.008 0.000 0.178 117 N C 0.365 175.893 175.510 0.029 0.000 1.026 117 N CA 1.768 54.831 53.050 0.022 0.000 0.880 117 N CB 0.621 39.113 38.487 0.009 0.000 1.061 117 N HN 0.961 nan 8.380 nan 0.000 0.434 118 T N -2.781 111.807 114.554 0.057 0.000 2.843 118 T HA 0.550 4.895 4.350 -0.008 0.000 0.302 118 T C -0.971 173.811 174.700 0.137 0.000 1.232 118 T CA -0.734 61.399 62.100 0.056 0.000 1.009 118 T CB 2.607 71.496 68.868 0.036 0.000 1.254 118 T HN -0.113 nan 8.240 nan 0.000 0.504 119 S N -0.485 115.272 115.700 0.096 0.000 2.537 119 S HA 0.701 5.167 4.470 -0.008 0.000 0.270 119 S C -1.662 172.983 174.600 0.075 0.000 1.142 119 S CA -0.889 57.396 58.200 0.141 0.000 0.870 119 S CB 1.238 64.451 63.200 0.021 0.000 1.112 119 S HN 0.805 nan 8.310 nan 0.000 0.466 120 R N 2.173 122.746 120.500 0.122 0.000 2.628 120 R HA 0.580 4.915 4.340 -0.008 0.000 0.288 120 R C -1.245 175.155 176.300 0.166 0.000 0.980 120 R CA -0.816 55.347 56.100 0.104 0.000 0.891 120 R CB 2.142 32.504 30.300 0.104 0.000 1.188 120 R HN 0.639 nan 8.270 nan 0.000 0.450 121 E N 1.995 122.305 120.200 0.184 0.000 2.314 121 E HA 0.380 4.725 4.350 -0.008 0.000 0.272 121 E C -1.143 175.736 176.600 0.464 0.000 0.884 121 E CA -0.935 55.657 56.400 0.320 0.000 0.753 121 E CB 3.430 33.202 29.700 0.119 0.000 1.213 121 E HN 0.269 nan 8.360 nan 0.000 0.432 122 R N 2.516 123.311 120.500 0.491 0.000 2.621 122 R HA 0.356 4.691 4.340 -0.008 0.000 0.292 122 R C -1.297 175.142 176.300 0.231 0.000 0.969 122 R CA -0.906 55.405 56.100 0.351 0.000 0.887 122 R CB 1.145 31.572 30.300 0.212 0.000 1.180 122 R HN 0.434 nan 8.270 nan 0.000 0.450 123 L N 4.061 125.117 121.223 -0.279 0.000 2.410 123 L HA 0.175 4.510 4.340 -0.008 0.000 0.273 123 L C -0.062 176.737 176.870 -0.118 0.000 1.144 123 L CA 0.785 55.319 54.840 -0.510 0.000 0.863 123 L CB 0.999 42.392 42.059 -1.110 0.000 1.140 123 L HN 0.750 nan 8.230 nan 0.000 0.463 124 D N 3.497 123.909 120.400 0.021 0.000 2.379 124 D HA 0.204 4.840 4.640 -0.008 0.000 0.218 124 D C -0.520 175.799 176.300 0.032 0.000 1.006 124 D CA 0.562 54.591 54.000 0.048 0.000 0.893 124 D CB 0.531 41.387 40.800 0.093 0.000 1.019 124 D HN 0.353 nan 8.370 nan 0.000 0.503 125 L N 0.403 121.651 121.223 0.042 0.000 2.513 125 L HA 0.524 4.859 4.340 -0.008 0.000 0.261 125 L C -2.267 174.647 176.870 0.073 0.000 0.945 125 L CA -0.776 54.096 54.840 0.054 0.000 0.848 125 L CB 2.196 44.298 42.059 0.071 0.000 1.334 125 L HN -0.191 nan 8.230 nan 0.000 0.407 126 L N 4.436 125.705 121.223 0.077 0.000 2.596 126 L HA 0.610 4.945 4.340 -0.008 0.000 0.265 126 L C -1.978 174.980 176.870 0.146 0.000 0.962 126 L CA 0.001 54.933 54.840 0.152 0.000 0.891 126 L CB 1.618 43.742 42.059 0.109 0.000 1.248 126 L HN 0.679 nan 8.230 nan 0.000 0.410 127 D N 2.952 123.444 120.400 0.154 0.000 2.421 127 D HA 0.262 4.897 4.640 -0.008 0.000 0.254 127 D C 0.097 176.371 176.300 -0.042 0.000 1.238 127 D CA -0.198 53.815 54.000 0.023 0.000 0.919 127 D CB 1.323 42.080 40.800 -0.071 0.000 1.152 127 D HN 0.521 nan 8.370 nan 0.000 0.552 128 D N 1.901 122.355 120.400 0.090 0.000 2.219 128 D HA -0.114 4.521 4.640 -0.008 0.000 0.205 128 D C 0.825 176.999 176.300 -0.210 0.000 0.970 128 D CA 0.700 54.748 54.000 0.081 0.000 0.851 128 D CB 0.522 41.477 40.800 0.258 0.000 0.943 128 D HN 0.519 nan 8.370 nan 0.000 0.488 129 D N 0.268 120.573 120.400 -0.159 0.000 2.224 129 D HA -0.017 4.618 4.640 -0.008 0.000 0.205 129 D C 1.590 177.732 176.300 -0.264 0.000 0.965 129 D CA 0.591 54.488 54.000 -0.171 0.000 0.852 129 D CB 0.243 40.985 40.800 -0.097 0.000 0.947 129 D HN 0.256 nan 8.370 nan 0.000 0.494 130 R N -0.319 119.973 120.500 -0.346 0.000 2.476 130 R HA 0.274 4.610 4.340 -0.008 0.000 0.276 130 R C -0.128 175.798 176.300 -0.624 0.000 0.941 130 R CA -0.343 55.532 56.100 -0.375 0.000 1.088 130 R CB 1.093 31.249 30.300 -0.241 0.000 1.216 130 R HN -0.093 nan 8.270 nan 0.000 0.533 131 R N 0.720 120.643 120.500 -0.962 0.000 3.144 131 R HA -0.118 4.217 4.340 -0.008 0.000 0.255 131 R C -0.997 174.692 176.300 -1.018 0.000 0.949 131 R CA 0.613 55.738 56.100 -1.625 0.000 0.649 131 R CB -1.695 27.872 30.300 -1.222 0.000 1.229 131 R HN 0.115 nan 8.270 nan 0.000 0.440 132 V N -0.528 118.973 119.914 -0.688 0.000 2.760 132 V HA 0.811 4.926 4.120 -0.008 0.000 0.309 132 V C -0.553 175.603 176.094 0.103 0.000 1.077 132 V CA 0.154 62.269 62.300 -0.310 0.000 0.910 132 V CB 2.539 33.933 31.823 -0.715 0.000 1.008 132 V HN 0.349 nan 8.190 nan 0.000 0.424 133 T N 3.470 118.154 114.554 0.217 0.000 2.841 133 T HA 0.932 5.277 4.350 -0.008 0.000 0.296 133 T C -0.468 174.371 174.700 0.231 0.000 1.166 133 T CA 0.087 62.349 62.100 0.271 0.000 1.007 133 T CB 1.713 70.799 68.868 0.362 0.000 1.253 133 T HN 1.769 nan 8.240 nan 0.000 0.511 134 G N 1.241 110.195 108.800 0.257 0.000 2.632 134 G HA2 0.637 4.593 3.960 -0.008 0.000 0.292 134 G HA3 0.637 4.593 3.960 -0.008 0.000 0.292 134 G C -1.774 173.328 174.900 0.338 0.000 1.465 134 G CA -0.594 44.656 45.100 0.250 0.000 0.824 134 G HN 0.918 nan 8.290 nan 0.000 0.509 135 F N -0.984 119.108 119.950 0.236 0.000 2.664 135 F HA 0.905 5.429 4.527 -0.005 0.000 0.317 135 F C -0.445 175.510 175.800 0.260 0.000 1.108 135 F CA -1.357 56.796 58.000 0.256 0.000 0.957 135 F CB 1.644 40.917 39.000 0.454 0.000 1.365 135 F HN 0.487 nan 8.300 nan 0.000 0.475 136 S N 1.182 117.118 115.700 0.394 0.000 2.526 136 S HA 0.637 5.103 4.470 -0.008 0.000 0.293 136 S C -0.765 174.101 174.600 0.443 0.000 1.092 136 S CA -0.735 57.636 58.200 0.286 0.000 0.980 136 S CB 1.610 64.932 63.200 0.203 0.000 1.048 136 S HN 0.572 nan 8.310 nan 0.000 0.483 137 I N 2.622 123.438 120.570 0.410 0.000 2.371 137 I HA 0.186 4.351 4.170 -0.008 0.000 0.290 137 I C 1.276 177.560 176.117 0.278 0.000 1.028 137 I CA -0.113 61.408 61.300 0.368 0.000 1.345 137 I CB 1.202 39.405 38.000 0.338 0.000 1.407 137 I HN 0.818 nan 8.210 nan 0.000 0.501 138 T N 0.943 115.638 114.554 0.235 0.000 3.044 138 T HA 0.510 4.855 4.350 -0.008 0.000 0.260 138 T C 0.488 175.266 174.700 0.131 0.000 1.019 138 T CA -0.047 62.155 62.100 0.170 0.000 0.921 138 T CB 0.563 69.523 68.868 0.153 0.000 1.053 138 T HN 0.854 nan 8.240 nan 0.000 0.533 139 G N -1.051 107.838 108.800 0.149 0.000 2.317 139 G HA2 0.579 4.535 3.960 -0.008 0.000 0.293 139 G HA3 0.579 4.535 3.960 -0.008 0.000 0.293 139 G C -0.306 174.633 174.900 0.065 0.000 1.287 139 G CA -0.059 45.082 45.100 0.068 0.000 0.850 139 G HN 1.341 nan 8.290 nan 0.000 0.515 140 G N -1.329 107.444 108.800 -0.045 0.000 2.408 140 G HA2 0.335 4.291 3.960 -0.008 0.000 0.682 140 G HA3 0.335 4.291 3.960 -0.008 0.000 0.682 140 G C -0.821 173.952 174.900 -0.212 0.000 1.303 140 G CA -0.047 45.020 45.100 -0.054 0.000 0.966 140 G HN 0.837 nan 8.290 nan 0.000 0.560 141 E N 1.140 121.283 120.200 -0.095 0.000 2.001 141 E HA 0.542 4.887 4.350 -0.008 0.000 0.279 141 E C 0.291 176.872 176.600 -0.031 0.000 1.045 141 E CA -0.022 56.317 56.400 -0.102 0.000 0.833 141 E CB 0.441 30.122 29.700 -0.032 0.000 1.077 141 E HN 0.792 nan 8.360 nan 0.000 0.397 142 H N -0.276 118.781 119.070 -0.022 0.000 2.849 142 H HA 0.337 4.887 4.556 -0.009 0.000 0.271 142 H C -0.198 175.108 175.328 -0.036 0.000 1.461 142 H CA -1.001 55.026 56.048 -0.035 0.000 1.146 142 H CB 0.588 30.338 29.762 -0.021 0.000 1.834 142 H HN 0.084 nan 8.280 nan 0.000 0.555 143 R N -0.160 120.453 120.500 0.189 0.000 2.362 143 R HA 0.213 4.548 4.340 -0.008 0.000 0.227 143 R C -0.226 176.180 176.300 0.177 0.000 0.905 143 R CA -0.166 55.980 56.100 0.076 0.000 1.067 143 R CB 0.406 30.676 30.300 -0.049 0.000 1.078 143 R HN 0.297 nan 8.270 nan 0.000 0.516 144 L N 2.454 123.935 121.223 0.428 0.000 2.422 144 L HA 0.229 4.564 4.340 -0.008 0.000 0.256 144 L C 0.084 177.164 176.870 0.350 0.000 1.202 144 L CA -0.317 54.711 54.840 0.313 0.000 1.119 144 L CB 0.010 42.141 42.059 0.120 0.000 1.383 144 L HN -0.268 nan 8.230 nan 0.000 0.411 145 R N 1.288 121.923 120.500 0.224 0.000 2.438 145 R HA 0.220 4.555 4.340 -0.008 0.000 0.287 145 R C 0.758 177.168 176.300 0.183 0.000 1.077 145 R CA 0.057 56.261 56.100 0.174 0.000 1.034 145 R CB -0.073 30.282 30.300 0.090 0.000 0.993 145 R HN 0.504 nan 8.270 nan 0.000 0.459 146 N N 0.068 118.874 118.700 0.177 0.000 2.747 146 N HA -0.303 4.432 4.740 -0.008 0.000 0.249 146 N C -1.227 174.380 175.510 0.161 0.000 1.107 146 N CA 0.490 53.627 53.050 0.145 0.000 0.707 146 N CB -1.282 37.261 38.487 0.094 0.000 1.054 146 N HN 0.528 nan 8.380 nan 0.000 0.555 147 Y N 1.812 122.163 120.300 0.085 0.000 2.442 147 Y HA 0.265 4.811 4.550 -0.007 0.000 0.330 147 Y C 0.414 176.314 175.900 -0.000 0.000 1.129 147 Y CA 0.408 58.534 58.100 0.044 0.000 1.365 147 Y CB 0.568 39.054 38.460 0.043 0.000 1.233 147 Y HN -0.014 nan 8.280 nan 0.000 0.529 148 K N 4.089 124.274 120.400 -0.358 0.000 2.422 148 K HA 0.575 4.890 4.320 -0.008 0.000 0.251 148 K C -1.569 174.706 176.600 -0.541 0.000 0.933 148 K CA -0.711 55.411 56.287 -0.275 0.000 0.798 148 K CB 1.908 34.350 32.500 -0.096 0.000 1.238 148 K HN 0.650 nan 8.250 nan 0.000 0.428 149 S N 1.740 117.189 115.700 -0.417 0.000 2.564 149 S HA 0.714 5.179 4.470 -0.008 0.000 0.274 149 S C -1.755 172.834 174.600 -0.019 0.000 1.124 149 S CA -0.571 57.473 58.200 -0.260 0.000 0.869 149 S CB 1.686 64.624 63.200 -0.438 0.000 1.105 149 S HN 0.269 nan 8.310 nan 0.000 0.472 150 V N 2.357 122.391 119.914 0.200 0.000 2.888 150 V HA 0.666 4.782 4.120 -0.008 0.000 0.309 150 V C -0.718 175.584 176.094 0.347 0.000 1.114 150 V CA -0.569 61.858 62.300 0.211 0.000 0.940 150 V CB 2.314 34.188 31.823 0.084 0.000 1.021 150 V HN 0.947 nan 8.190 nan 0.000 0.426 151 T N 2.584 117.321 114.554 0.305 0.000 2.881 151 T HA 0.730 5.075 4.350 -0.008 0.000 0.290 151 T C -0.380 174.471 174.700 0.251 0.000 1.000 151 T CA -0.565 61.751 62.100 0.360 0.000 0.978 151 T CB 1.786 70.865 68.868 0.351 0.000 0.997 151 T HN 0.956 nan 8.240 nan 0.000 0.443 152 T N -0.649 114.067 114.554 0.271 0.000 2.900 152 T HA 0.769 5.114 4.350 -0.008 0.000 0.295 152 T C -0.910 173.749 174.700 -0.068 0.000 1.044 152 T CA -0.769 61.343 62.100 0.020 0.000 0.995 152 T CB 1.423 70.350 68.868 0.098 0.000 1.072 152 T HN 0.320 nan 8.240 nan 0.000 0.473 153 V N 3.416 123.121 119.914 -0.348 0.000 2.448 153 V HA 0.487 4.603 4.120 -0.008 0.000 0.295 153 V C -0.663 175.135 176.094 -0.493 0.000 1.025 153 V CA -0.733 61.434 62.300 -0.221 0.000 0.859 153 V CB 1.221 33.035 31.823 -0.016 0.000 0.988 153 V HN 0.927 nan 8.190 nan 0.000 0.431 154 H N 4.006 123.102 119.070 0.043 0.000 2.529 154 H HA 0.463 5.014 4.556 -0.008 0.000 0.348 154 H C -0.283 175.019 175.328 -0.043 0.000 1.079 154 H CA -0.686 55.343 56.048 -0.032 0.000 1.198 154 H CB 2.354 32.147 29.762 0.052 0.000 1.521 154 H HN 0.561 nan 8.280 nan 0.000 0.514 155 R N 2.692 123.111 120.500 -0.136 0.000 2.410 155 R HA 0.354 4.689 4.340 -0.008 0.000 0.288 155 R C -1.265 174.748 176.300 -0.479 0.000 1.051 155 R CA -0.098 55.889 56.100 -0.189 0.000 1.021 155 R CB 0.454 30.641 30.300 -0.189 0.000 1.032 155 R HN 0.295 nan 8.270 nan 0.000 0.481 156 F N 0.921 120.560 119.950 -0.518 0.000 2.640 156 F HA 0.519 5.041 4.527 -0.008 0.000 0.324 156 F C 0.065 175.341 175.800 -0.874 0.000 1.077 156 F CA -0.556 56.930 58.000 -0.857 0.000 0.965 156 F CB 2.272 40.292 39.000 -1.633 0.000 1.351 156 F HN 0.534 nan 8.300 nan 0.000 0.487 165 I N 3.094 123.805 120.570 0.236 0.000 2.509 165 I HA 0.730 4.895 4.170 -0.008 0.000 0.293 165 I C -1.164 175.160 176.117 0.344 0.000 1.020 165 I CA -0.484 60.928 61.300 0.185 0.000 1.088 165 I CB 1.161 39.215 38.000 0.090 0.000 1.267 165 I HN 0.719 nan 8.210 nan 0.000 0.430 166 W N 5.010 126.412 121.300 0.169 0.000 3.055 166 W HA 0.825 5.480 4.660 -0.008 0.000 0.340 166 W C -1.889 174.738 176.519 0.180 0.000 1.180 166 W CA -0.752 56.687 57.345 0.157 0.000 1.077 166 W CB 0.770 30.328 29.460 0.163 0.000 1.479 166 W HN 0.350 nan 8.180 nan 0.000 0.593 167 T N 1.619 116.383 114.554 0.350 0.000 2.861 167 T HA 0.570 4.915 4.350 -0.008 0.000 0.287 167 T C -1.385 173.508 174.700 0.321 0.000 1.003 167 T CA -0.568 61.683 62.100 0.250 0.000 0.977 167 T CB 1.737 70.707 68.868 0.171 0.000 0.996 167 T HN 0.409 nan 8.240 nan 0.000 0.448 168 V N 3.240 123.377 119.914 0.373 0.000 2.495 168 V HA 0.524 4.639 4.120 -0.008 0.000 0.298 168 V C -0.246 176.039 176.094 0.319 0.000 1.031 168 V CA -0.667 61.817 62.300 0.308 0.000 0.871 168 V CB 1.883 33.884 31.823 0.296 0.000 0.988 168 V HN 0.725 nan 8.190 nan 0.000 0.432 169 V N 6.023 126.069 119.914 0.221 0.000 2.547 169 V HA 0.536 4.651 4.120 -0.008 0.000 0.299 169 V C -0.548 175.677 176.094 0.219 0.000 1.040 169 V CA -0.669 61.764 62.300 0.221 0.000 0.913 169 V CB 1.776 33.681 31.823 0.136 0.000 0.992 169 V HN 0.481 nan 8.190 nan 0.000 0.449 170 L N 3.846 125.220 121.223 0.252 0.000 2.365 170 L HA 0.658 4.994 4.340 -0.008 0.000 0.273 170 L C -0.292 176.660 176.870 0.136 0.000 1.000 170 L CA -0.364 54.539 54.840 0.106 0.000 0.819 170 L CB 1.649 43.691 42.059 -0.028 0.000 1.284 170 L HN 0.870 nan 8.230 nan 0.000 0.418 171 E N 1.446 121.708 120.200 0.103 0.000 2.314 171 E HA 0.756 5.101 4.350 -0.008 0.000 0.272 171 E C -1.401 175.324 176.600 0.209 0.000 0.884 171 E CA -0.399 56.148 56.400 0.244 0.000 0.753 171 E CB 2.028 31.899 29.700 0.285 0.000 1.213 171 E HN 0.633 nan 8.360 nan 0.000 0.432 172 S N 2.302 118.211 115.700 0.347 0.000 2.651 172 S HA 0.775 5.240 4.470 -0.008 0.000 0.279 172 S C -1.198 173.564 174.600 0.269 0.000 1.148 172 S CA -0.753 57.624 58.200 0.294 0.000 0.837 172 S CB 1.057 64.519 63.200 0.438 0.000 1.138 172 S HN 0.645 nan 8.310 nan 0.000 0.478 173 Y N -2.090 118.149 120.300 -0.101 0.000 2.638 173 Y HA 0.863 5.409 4.550 -0.007 0.000 0.335 173 Y C -1.430 173.950 175.900 -0.867 0.000 1.155 173 Y CA -1.404 56.355 58.100 -0.569 0.000 1.046 173 Y CB 0.910 38.963 38.460 -0.679 0.000 1.303 173 Y HN 0.802 nan 8.280 nan 0.000 0.460 174 V N 2.170 121.517 119.914 -0.945 0.000 2.876 174 V HA 0.926 5.041 4.120 -0.008 0.000 0.312 174 V C -1.730 174.194 176.094 -0.282 0.000 1.085 174 V CA -0.581 61.311 62.300 -0.680 0.000 0.945 174 V CB 1.837 33.133 31.823 -0.878 0.000 1.017 174 V HN 1.106 nan 8.190 nan 0.000 0.428 175 V N 3.639 123.529 119.914 -0.039 0.000 3.204 175 V HA 0.556 4.671 4.120 -0.008 0.000 0.298 175 V C -1.556 174.593 176.094 0.091 0.000 1.328 175 V CA -0.684 61.672 62.300 0.094 0.000 1.035 175 V CB 2.630 34.630 31.823 0.295 0.000 1.095 175 V HN 1.023 nan 8.190 nan 0.000 0.442 176 D N 2.273 122.735 120.400 0.103 0.000 2.390 176 D HA 0.306 4.941 4.640 -0.008 0.000 0.249 176 D C -0.065 176.294 176.300 0.098 0.000 1.144 176 D CA 0.253 54.303 54.000 0.084 0.000 0.880 176 D CB 1.576 42.422 40.800 0.078 0.000 1.182 176 D HN 0.368 nan 8.370 nan 0.000 0.451 177 V N 5.382 125.342 119.914 0.077 0.000 2.450 177 V HA 0.093 4.208 4.120 -0.008 0.000 0.281 177 V C -1.639 174.485 176.094 0.050 0.000 1.019 177 V CA -1.015 61.326 62.300 0.068 0.000 1.062 177 V CB -0.064 31.791 31.823 0.054 0.000 0.979 177 V HN 0.473 nan 8.190 nan 0.000 0.477 178 P HA 0.144 nan 4.420 nan 0.000 0.272 178 P C -0.209 177.097 177.300 0.009 0.000 1.223 178 P CA -0.440 62.672 63.100 0.021 0.000 0.784 178 P CB 0.502 32.203 31.700 0.002 0.000 0.923 179 E N 1.070 121.272 120.200 0.004 0.000 2.414 179 E HA 0.106 4.452 4.350 -0.008 0.000 0.263 179 E C 1.057 177.653 176.600 -0.006 0.000 1.000 179 E CA 0.288 56.689 56.400 0.001 0.000 0.914 179 E CB -0.758 28.941 29.700 -0.001 0.000 0.948 179 E HN 0.823 nan 8.360 nan 0.000 0.444 180 G N 3.037 111.836 108.800 -0.003 0.000 2.184 180 G HA2 -0.327 3.628 3.960 -0.008 0.000 0.264 180 G HA3 -0.327 3.628 3.960 -0.008 0.000 0.264 180 G C 0.024 174.920 174.900 -0.007 0.000 0.975 180 G CA 0.528 45.624 45.100 -0.006 0.000 0.642 180 G HN 0.637 nan 8.290 nan 0.000 0.536 181 N N -0.421 118.277 118.700 -0.003 0.000 2.432 181 N HA 0.680 5.415 4.740 -0.008 0.000 0.292 181 N C 0.248 175.767 175.510 0.015 0.000 1.193 181 N CA 0.034 53.085 53.050 0.001 0.000 0.878 181 N CB 1.434 39.917 38.487 -0.007 0.000 1.252 181 N HN 0.402 nan 8.380 nan 0.000 0.520 182 S N -0.976 114.737 115.700 0.022 0.000 2.713 182 S HA 0.174 4.639 4.470 -0.008 0.000 0.283 182 S C 0.951 175.579 174.600 0.046 0.000 1.161 182 S CA -0.551 57.667 58.200 0.030 0.000 0.999 182 S CB 1.598 64.814 63.200 0.027 0.000 1.039 182 S HN 0.781 nan 8.310 nan 0.000 0.548 183 E N 0.412 120.640 120.200 0.047 0.000 2.150 183 E HA -0.180 4.165 4.350 -0.008 0.000 0.193 183 E C 1.261 177.904 176.600 0.072 0.000 0.985 183 E CA 1.346 57.783 56.400 0.061 0.000 0.814 183 E CB -0.202 29.526 29.700 0.047 0.000 0.752 183 E HN 0.782 nan 8.360 nan 0.000 0.466 184 E N 1.034 121.269 120.200 0.058 0.000 2.106 184 E HA -0.153 4.193 4.350 -0.008 0.000 0.192 184 E C 1.712 178.359 176.600 0.078 0.000 0.984 184 E CA 1.316 57.754 56.400 0.062 0.000 0.806 184 E CB -0.124 29.603 29.700 0.045 0.000 0.750 184 E HN 0.297 nan 8.360 nan 0.000 0.458 185 D N -0.033 120.409 120.400 0.070 0.000 2.104 185 D HA -0.125 4.510 4.640 -0.008 0.000 0.194 185 D C 1.869 178.244 176.300 0.124 0.000 0.994 185 D CA 1.650 55.695 54.000 0.075 0.000 0.830 185 D CB -0.486 40.340 40.800 0.043 0.000 0.959 185 D HN 0.141 nan 8.370 nan 0.000 0.452 186 T N 0.220 114.851 114.554 0.128 0.000 2.777 186 T HA -0.122 4.223 4.350 -0.008 0.000 0.266 186 T C 1.922 176.762 174.700 0.233 0.000 1.040 186 T CA 1.020 63.228 62.100 0.181 0.000 1.141 186 T CB 0.023 68.986 68.868 0.158 0.000 0.868 186 T HN 0.133 nan 8.240 nan 0.000 0.444 187 R N 0.432 121.056 120.500 0.208 0.000 2.092 187 R HA -0.022 4.314 4.340 -0.008 0.000 0.231 187 R C 2.349 178.762 176.300 0.188 0.000 1.119 187 R CA 0.950 57.200 56.100 0.249 0.000 0.970 187 R CB -0.433 29.977 30.300 0.184 0.000 0.864 187 R HN 0.260 nan 8.270 nan 0.000 0.440 188 L N 0.539 121.853 121.223 0.152 0.000 2.017 188 L HA -0.137 4.199 4.340 -0.008 0.000 0.208 188 L C 2.000 178.948 176.870 0.130 0.000 1.073 188 L CA 1.735 56.650 54.840 0.124 0.000 0.745 188 L CB -0.854 41.271 42.059 0.109 0.000 0.894 188 L HN 0.212 nan 8.230 nan 0.000 0.432 189 F N 0.420 120.376 119.950 0.009 0.000 2.046 189 F HA -0.204 4.318 4.527 -0.009 0.000 0.297 189 F C 2.327 178.092 175.800 -0.059 0.000 1.123 189 F CA 1.915 59.894 58.000 -0.035 0.000 1.199 189 F CB -0.985 37.985 39.000 -0.050 0.000 0.972 189 F HN 0.132 nan 8.300 nan 0.000 0.474 190 A N -0.038 122.639 122.820 -0.238 0.000 1.902 190 A HA -0.187 4.128 4.320 -0.008 0.000 0.217 190 A C 1.912 179.337 177.584 -0.265 0.000 1.181 190 A CA 1.983 53.743 52.037 -0.461 0.000 0.623 190 A CB -1.108 17.558 19.000 -0.557 0.000 0.818 190 A HN 0.494 nan 8.150 nan 0.000 0.443 191 D N -0.657 119.726 120.400 -0.028 0.000 2.178 191 D HA -0.074 4.561 4.640 -0.008 0.000 0.201 191 D C 1.955 178.262 176.300 0.012 0.000 0.980 191 D CA 1.683 55.725 54.000 0.070 0.000 0.842 191 D CB -0.604 40.272 40.800 0.127 0.000 0.948 191 D HN 0.393 nan 8.370 nan 0.000 0.472 192 T N 0.108 114.635 114.554 -0.045 0.000 2.746 192 T HA -0.082 4.263 4.350 -0.008 0.000 0.267 192 T C 2.182 176.859 174.700 -0.038 0.000 1.039 192 T CA 0.682 62.762 62.100 -0.033 0.000 1.142 192 T CB -0.205 68.639 68.868 -0.039 0.000 0.866 192 T HN -0.016 nan 8.240 nan 0.000 0.444 193 V N 1.250 121.060 119.914 -0.174 0.000 2.323 193 V HA -0.066 4.049 4.120 -0.008 0.000 0.244 193 V C 2.363 178.500 176.094 0.072 0.000 1.041 193 V CA 1.349 63.609 62.300 -0.067 0.000 1.025 193 V CB -0.517 31.090 31.823 -0.361 0.000 0.656 193 V HN 0.473 nan 8.190 nan 0.000 0.451 194 I N 0.114 120.698 120.570 0.023 0.000 2.361 194 I HA -0.231 3.934 4.170 -0.008 0.000 0.251 194 I C 2.685 178.888 176.117 0.144 0.000 1.133 194 I CA 1.465 62.836 61.300 0.117 0.000 1.413 194 I CB -0.382 37.703 38.000 0.142 0.000 1.073 194 I HN 0.258 nan 8.210 nan 0.000 0.424 195 R N 1.727 122.294 120.500 0.112 0.000 2.092 195 R HA -0.099 4.236 4.340 -0.008 0.000 0.231 195 R C 2.013 178.389 176.300 0.127 0.000 1.119 195 R CA 1.641 57.807 56.100 0.110 0.000 0.970 195 R CB -0.749 29.600 30.300 0.083 0.000 0.864 195 R HN 0.277 nan 8.270 nan 0.000 0.440 196 L N 0.504 121.816 121.223 0.147 0.000 2.056 196 L HA -0.134 4.201 4.340 -0.008 0.000 0.207 196 L C 1.964 178.990 176.870 0.260 0.000 1.078 196 L CA 1.419 56.375 54.840 0.194 0.000 0.749 196 L CB -0.659 41.510 42.059 0.183 0.000 0.901 196 L HN 0.219 nan 8.230 nan 0.000 0.433 197 N N -0.068 118.774 118.700 0.236 0.000 2.104 197 N HA -0.173 4.563 4.740 -0.008 0.000 0.190 197 N C 1.718 177.401 175.510 0.288 0.000 1.024 197 N CA 1.197 54.379 53.050 0.221 0.000 0.853 197 N CB -0.306 38.314 38.487 0.222 0.000 1.008 197 N HN 0.112 nan 8.380 nan 0.000 0.424 198 L N 1.559 122.911 121.223 0.215 0.000 2.109 198 L HA -0.018 4.317 4.340 -0.008 0.000 0.207 198 L C 2.134 179.052 176.870 0.079 0.000 1.086 198 L CA 1.297 56.218 54.840 0.136 0.000 0.760 198 L CB -1.167 40.967 42.059 0.124 0.000 0.910 198 L HN 0.242 nan 8.230 nan 0.000 0.437 199 Q N -0.754 119.103 119.800 0.095 0.000 2.119 199 Q HA -0.241 4.094 4.340 -0.008 0.000 0.201 199 Q C 2.138 178.174 176.000 0.058 0.000 0.972 199 Q CA 1.484 57.330 55.803 0.072 0.000 0.847 199 Q CB -0.060 28.730 28.738 0.086 0.000 0.903 199 Q HN 0.383 nan 8.270 nan 0.000 0.433 200 K N 0.458 120.894 120.400 0.061 0.000 2.155 200 K HA -0.137 4.179 4.320 -0.008 0.000 0.203 200 K C 1.946 178.546 176.600 0.001 0.000 1.052 200 K CA 0.486 56.756 56.287 -0.029 0.000 0.948 200 K CB 0.044 32.344 32.500 -0.332 0.000 0.728 200 K HN 0.079 nan 8.250 nan 0.000 0.448 201 L N 0.961 122.189 121.223 0.009 0.000 2.056 201 L HA -0.019 4.317 4.340 -0.008 0.000 0.207 201 L C 2.113 178.927 176.870 -0.093 0.000 1.078 201 L CA 1.940 56.680 54.840 -0.167 0.000 0.749 201 L CB -0.828 40.987 42.059 -0.406 0.000 0.901 201 L HN 0.187 nan 8.230 nan 0.000 0.433 202 A N -1.264 121.529 122.820 -0.045 0.000 1.851 202 A HA -0.282 4.033 4.320 -0.008 0.000 0.216 202 A C 2.485 180.066 177.584 -0.004 0.000 1.195 202 A CA 2.289 54.315 52.037 -0.020 0.000 0.622 202 A CB -1.454 17.542 19.000 -0.007 0.000 0.831 202 A HN 0.516 nan 8.150 nan 0.000 0.444 203 S N -0.468 115.236 115.700 0.005 0.000 2.380 203 S HA -0.226 4.239 4.470 -0.008 0.000 0.229 203 S C 1.890 176.492 174.600 0.003 0.000 1.050 203 S CA 1.918 60.125 58.200 0.011 0.000 1.100 203 S CB -0.601 62.607 63.200 0.013 0.000 0.984 203 S HN 0.453 nan 8.310 nan 0.000 0.434 204 I N 0.939 121.503 120.570 -0.010 0.000 2.163 204 I HA -0.203 3.962 4.170 -0.008 0.000 0.243 204 I C 2.728 178.839 176.117 -0.010 0.000 1.085 204 I CA 1.840 63.132 61.300 -0.012 0.000 1.347 204 I CB -0.881 37.110 38.000 -0.015 0.000 1.044 204 I HN 0.545 nan 8.210 nan 0.000 0.408 205 T N -2.252 112.291 114.554 -0.019 0.000 2.942 205 T HA -0.087 4.259 4.350 -0.008 0.000 0.265 205 T C 1.571 176.283 174.700 0.020 0.000 1.062 205 T CA 0.844 62.939 62.100 -0.007 0.000 1.139 205 T CB -0.350 68.507 68.868 -0.018 0.000 0.883 205 T HN 0.371 nan 8.240 nan 0.000 0.468 206 E N 1.471 121.689 120.200 0.029 0.000 2.274 206 E HA 0.202 4.548 4.350 -0.008 0.000 0.194 206 E C 2.390 179.013 176.600 0.039 0.000 0.996 206 E CA 0.658 57.089 56.400 0.052 0.000 0.840 206 E CB -0.237 29.505 29.700 0.070 0.000 0.772 206 E HN 0.688 nan 8.360 nan 0.000 0.491 207 A N 0.746 123.580 122.820 0.025 0.000 2.066 207 A HA -0.026 4.289 4.320 -0.008 0.000 0.218 207 A C 1.295 178.889 177.584 0.017 0.000 1.157 207 A CA 0.532 52.580 52.037 0.018 0.000 0.670 207 A CB -0.209 18.797 19.000 0.011 0.000 0.804 207 A HN 0.108 nan 8.150 nan 0.000 0.453 208 M N 0.062 119.673 119.600 0.017 0.000 2.055 208 M HA 0.137 4.612 4.480 -0.008 0.000 0.279 208 M C 0.066 176.380 176.300 0.023 0.000 1.236 208 M CA -0.564 54.745 55.300 0.016 0.000 1.074 208 M CB -0.020 32.588 32.600 0.013 0.000 1.394 208 M HN 0.171 nan 8.290 nan 0.000 0.492 209 N N 1.585 120.299 118.700 0.023 0.000 2.344 209 N HA 0.219 4.954 4.740 -0.008 0.000 0.236 209 N C -0.386 175.131 175.510 0.011 0.000 1.279 209 N CA 0.705 53.765 53.050 0.017 0.000 0.882 209 N CB 0.547 39.045 38.487 0.019 0.000 1.110 209 N HN 0.480 nan 8.380 nan 0.000 0.436 210 R N 0.000 120.505 120.500 0.008 0.000 2.786 210 R HA 0.000 4.335 4.340 -0.008 0.000 0.208 210 R CA 0.000 56.102 56.100 0.004 0.000 0.921 210 R CB 0.000 30.302 30.300 0.003 0.000 0.687 210 R HN 0.000 nan 8.270 nan 0.000 0.535