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 3hx8_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXXXXXXXXX XXXXXXXXXX XXXQSAKEAI EAANADFVKA YNSKDAAGVA DATA SEQUENCE SKYXDDAAAF PPDXARVDGR QNIQKLWQGA XDXGISELKL TTLDVQESGD DATA SEQUENCE FAFESGSFSL KAPGKDSKLV DAAGKYVVVW RKGQDGGWKL YRDIWNSDPA 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 0 G C 0.000 174.898 174.900 -0.004 0.000 0.946 0 G CA 0.000 45.100 45.100 0.001 0.000 0.502 24 S N 1.597 117.272 115.700 -0.042 0.000 2.645 24 S HA 0.638 5.109 4.470 0.002 0.000 0.266 24 S C 1.226 175.753 174.600 -0.121 0.000 1.258 24 S CA 0.068 58.230 58.200 -0.063 0.000 0.990 24 S CB 1.414 64.558 63.200 -0.095 0.000 0.967 24 S HN 0.827 nan 8.310 nan 0.000 0.556 25 A N 1.329 124.048 122.820 -0.168 0.000 1.908 25 A HA -0.144 4.178 4.320 0.002 0.000 0.218 25 A C 2.088 179.279 177.584 -0.655 0.000 1.181 25 A CA 2.178 53.922 52.037 -0.488 0.000 0.627 25 A CB -1.114 17.572 19.000 -0.523 0.000 0.818 25 A HN 0.954 nan 8.150 nan 0.000 0.445 26 K N 0.302 120.438 120.400 -0.440 0.000 2.097 26 K HA -0.151 4.171 4.320 0.002 0.000 0.206 26 K C 1.737 178.129 176.600 -0.345 0.000 1.049 26 K CA 2.035 58.079 56.287 -0.405 0.000 0.933 26 K CB -0.338 31.998 32.500 -0.273 0.000 0.717 26 K HN 0.605 nan 8.250 nan 0.000 0.442 27 E N -0.325 119.722 120.200 -0.255 0.000 2.077 27 E HA -0.139 4.212 4.350 0.002 0.000 0.193 27 E C 1.955 178.430 176.600 -0.208 0.000 0.989 27 E CA 1.086 57.373 56.400 -0.189 0.000 0.800 27 E CB -0.181 29.448 29.700 -0.119 0.000 0.746 27 E HN 0.489 nan 8.360 nan 0.000 0.452 28 A N 0.914 123.582 122.820 -0.253 0.000 1.930 28 A HA -0.149 4.172 4.320 0.002 0.000 0.217 28 A C 2.132 179.513 177.584 -0.338 0.000 1.175 28 A CA 0.968 52.885 52.037 -0.200 0.000 0.627 28 A CB -0.471 18.483 19.000 -0.076 0.000 0.815 28 A HN 0.138 nan 8.150 nan 0.000 0.443 29 I N -0.676 119.514 120.570 -0.634 0.000 2.252 29 I HA -0.215 3.957 4.170 0.002 0.000 0.245 29 I C 2.521 178.321 176.117 -0.528 0.000 1.102 29 I CA 1.646 62.411 61.300 -0.891 0.000 1.385 29 I CB -0.197 37.038 38.000 -1.274 0.000 1.064 29 I HN 0.386 nan 8.210 nan 0.000 0.414 30 E N 1.565 121.557 120.200 -0.347 0.000 2.077 30 E HA -0.222 4.130 4.350 0.002 0.000 0.193 30 E C 2.108 178.635 176.600 -0.121 0.000 0.989 30 E CA 1.839 58.122 56.400 -0.194 0.000 0.800 30 E CB -0.199 29.412 29.700 -0.148 0.000 0.746 30 E HN 0.414 nan 8.360 nan 0.000 0.452 31 A N 0.712 123.464 122.820 -0.112 0.000 1.933 31 A HA -0.006 4.315 4.320 0.002 0.000 0.218 31 A C 2.447 180.027 177.584 -0.006 0.000 1.175 31 A CA 2.039 54.048 52.037 -0.046 0.000 0.628 31 A CB -1.003 17.979 19.000 -0.031 0.000 0.814 31 A HN 0.393 nan 8.150 nan 0.000 0.444 32 A N 0.279 123.084 122.820 -0.025 0.000 1.902 32 A HA -0.203 4.118 4.320 0.002 0.000 0.217 32 A C 1.951 179.637 177.584 0.169 0.000 1.181 32 A CA 1.783 53.879 52.037 0.097 0.000 0.623 32 A CB -0.622 18.462 19.000 0.140 0.000 0.818 32 A HN 0.532 nan 8.150 nan 0.000 0.443 33 N N 0.391 119.143 118.700 0.086 0.000 2.166 33 N HA -0.107 4.634 4.740 0.002 0.000 0.186 33 N C 1.905 177.476 175.510 0.101 0.000 1.019 33 N CA 1.471 54.579 53.050 0.097 0.000 0.856 33 N CB -0.547 37.950 38.487 0.015 0.000 0.993 33 N HN 0.472 nan 8.380 nan 0.000 0.426 34 A N 1.497 124.352 122.820 0.059 0.000 1.883 34 A HA -0.172 4.149 4.320 0.002 0.000 0.217 34 A C 1.820 179.452 177.584 0.080 0.000 1.186 34 A CA 1.708 53.778 52.037 0.056 0.000 0.624 34 A CB -0.516 18.498 19.000 0.024 0.000 0.822 34 A HN 0.153 nan 8.150 nan 0.000 0.444 35 D N -1.030 119.424 120.400 0.091 0.000 2.116 35 D HA -0.172 4.469 4.640 0.002 0.000 0.193 35 D C 1.629 177.992 176.300 0.104 0.000 0.998 35 D CA 1.427 55.479 54.000 0.087 0.000 0.836 35 D CB -0.531 40.328 40.800 0.098 0.000 0.951 35 D HN 0.454 nan 8.370 nan 0.000 0.449 36 F N 1.481 121.430 119.950 -0.001 0.000 2.069 36 F HA -0.234 4.294 4.527 0.002 0.000 0.298 36 F C 2.345 178.110 175.800 -0.057 0.000 1.113 36 F CA 1.175 59.147 58.000 -0.046 0.000 1.214 36 F CB -0.386 38.567 39.000 -0.078 0.000 0.978 36 F HN -0.208 nan 8.300 nan 0.000 0.474 37 V N 0.607 120.684 119.914 0.271 0.000 2.407 37 V HA -0.305 3.817 4.120 0.002 0.000 0.248 37 V C 2.444 178.591 176.094 0.088 0.000 1.055 37 V CA 2.200 64.602 62.300 0.170 0.000 1.049 37 V CB -0.801 31.090 31.823 0.112 0.000 0.662 37 V HN 0.322 nan 8.190 nan 0.000 0.455 38 K N 0.401 120.834 120.400 0.054 0.000 2.026 38 K HA -0.192 4.129 4.320 0.002 0.000 0.208 38 K C 2.219 178.804 176.600 -0.024 0.000 1.048 38 K CA 1.643 57.940 56.287 0.017 0.000 0.929 38 K CB -0.334 32.174 32.500 0.014 0.000 0.713 38 K HN 0.419 nan 8.250 nan 0.000 0.439 39 A N 0.330 123.115 122.820 -0.058 0.000 1.877 39 A HA -0.202 4.119 4.320 0.002 0.000 0.216 39 A C 2.079 179.555 177.584 -0.180 0.000 1.186 39 A CA 1.469 53.431 52.037 -0.124 0.000 0.620 39 A CB -0.961 17.938 19.000 -0.168 0.000 0.822 39 A HN 0.570 nan 8.150 nan 0.000 0.443 40 Y N 1.240 121.382 120.300 -0.264 0.000 2.128 40 Y HA -0.212 4.340 4.550 0.002 0.000 0.284 40 Y C 2.028 177.849 175.900 -0.131 0.000 1.154 40 Y CA 2.250 60.194 58.100 -0.261 0.000 1.149 40 Y CB -0.095 38.166 38.460 -0.332 0.000 0.976 40 Y HN 0.323 nan 8.280 nan 0.000 0.505 41 N N -0.733 117.965 118.700 -0.005 0.000 2.494 41 N HA -0.064 4.677 4.740 0.002 0.000 0.182 41 N C 1.350 176.814 175.510 -0.077 0.000 1.076 41 N CA 1.036 54.086 53.050 -0.000 0.000 0.908 41 N CB -0.043 38.489 38.487 0.075 0.000 0.967 41 N HN 0.216 nan 8.380 nan 0.000 0.449 42 S N 0.446 116.080 115.700 -0.109 0.000 2.603 42 S HA 0.109 4.580 4.470 0.002 0.000 0.220 42 S C 0.443 174.952 174.600 -0.151 0.000 0.967 42 S CA -0.092 58.045 58.200 -0.106 0.000 0.920 42 S CB 0.163 63.312 63.200 -0.084 0.000 0.773 42 S HN 0.235 nan 8.310 nan 0.000 0.529 43 K N 1.524 121.769 120.400 -0.257 0.000 3.077 43 K HA -0.186 4.135 4.320 0.002 0.000 0.264 43 K C -0.937 175.538 176.600 -0.207 0.000 1.008 43 K CA 0.568 56.684 56.287 -0.285 0.000 0.740 43 K CB -1.138 31.253 32.500 -0.182 0.000 1.273 43 K HN 0.304 nan 8.250 nan 0.000 0.477 44 D N -0.251 120.020 120.400 -0.213 0.000 2.479 44 D HA 0.405 5.046 4.640 0.002 0.000 0.247 44 D C 0.855 177.071 176.300 -0.140 0.000 1.119 44 D CA 0.285 54.201 54.000 -0.141 0.000 0.922 44 D CB 0.928 41.662 40.800 -0.110 0.000 1.014 44 D HN 0.215 nan 8.370 nan 0.000 0.510 45 A N 3.237 125.999 122.820 -0.096 0.000 1.898 45 A HA 0.022 4.343 4.320 0.002 0.000 0.216 45 A C 2.149 179.728 177.584 -0.009 0.000 1.181 45 A CA 1.585 53.605 52.037 -0.029 0.000 0.620 45 A CB -0.472 18.548 19.000 0.033 0.000 0.819 45 A HN 0.570 nan 8.150 nan 0.000 0.442 46 A N -0.309 122.501 122.820 -0.016 0.000 1.908 46 A HA 0.047 4.368 4.320 0.002 0.000 0.218 46 A C 2.419 179.998 177.584 -0.008 0.000 1.181 46 A CA 2.069 54.105 52.037 -0.003 0.000 0.627 46 A CB -1.443 17.553 19.000 -0.007 0.000 0.818 46 A HN 0.755 nan 8.150 nan 0.000 0.445 47 G N -0.703 108.073 108.800 -0.040 0.000 2.418 47 G HA2 -0.110 3.851 3.960 0.002 0.000 0.217 47 G HA3 -0.110 3.851 3.960 0.002 0.000 0.217 47 G C 1.509 176.358 174.900 -0.085 0.000 1.158 47 G CA 1.279 46.349 45.100 -0.050 0.000 0.771 47 G HN 0.337 nan 8.290 nan 0.000 0.545 48 V N 1.492 121.305 119.914 -0.168 0.000 2.270 48 V HA -0.096 4.026 4.120 0.002 0.000 0.245 48 V C 3.321 179.399 176.094 -0.026 0.000 1.043 48 V CA 2.003 64.094 62.300 -0.350 0.000 1.014 48 V CB -0.891 30.575 31.823 -0.595 0.000 0.645 48 V HN 0.457 nan 8.190 nan 0.000 0.447 49 A N -0.461 122.413 122.820 0.091 0.000 2.019 49 A HA -0.182 4.139 4.320 0.002 0.000 0.219 49 A C 2.377 180.120 177.584 0.264 0.000 1.164 49 A CA 1.986 54.147 52.037 0.206 0.000 0.644 49 A CB -0.596 18.453 19.000 0.083 0.000 0.805 49 A HN 0.507 nan 8.150 nan 0.000 0.449 50 S N -0.108 115.684 115.700 0.154 0.000 2.507 50 S HA -0.042 4.429 4.470 0.002 0.000 0.235 50 S C 1.512 176.219 174.600 0.177 0.000 0.988 50 S CA 0.784 59.069 58.200 0.141 0.000 0.944 50 S CB -0.055 63.192 63.200 0.079 0.000 0.762 50 S HN 0.462 nan 8.310 nan 0.000 0.526 51 K N 0.498 121.025 120.400 0.212 0.000 2.525 51 K HA 0.161 4.483 4.320 0.002 0.000 0.192 51 K C -0.124 176.554 176.600 0.130 0.000 1.029 51 K CA 0.329 56.728 56.287 0.186 0.000 1.029 51 K CB -0.135 32.482 32.500 0.196 0.000 0.814 51 K HN 0.410 nan 8.250 nan 0.000 0.503 55 D N 1.024 121.519 120.400 0.158 0.000 2.491 55 D HA 0.406 5.048 4.640 0.002 0.000 0.228 55 D C 0.616 176.995 176.300 0.132 0.000 1.183 55 D CA -0.268 53.820 54.000 0.147 0.000 0.827 55 D CB -0.119 40.792 40.800 0.186 0.000 0.989 55 D HN 0.188 nan 8.370 nan 0.000 0.494 56 A N 0.294 123.204 122.820 0.150 0.000 2.366 56 A HA 0.607 4.928 4.320 0.002 0.000 0.250 56 A C 0.268 177.829 177.584 -0.038 0.000 1.099 56 A CA 0.048 52.134 52.037 0.081 0.000 0.794 56 A CB 0.341 19.533 19.000 0.320 0.000 1.056 56 A HN 0.502 nan 8.150 nan 0.000 0.499 57 A N -0.659 122.129 122.820 -0.052 0.000 2.449 57 A HA 0.764 5.085 4.320 0.002 0.000 0.302 57 A C -0.239 177.331 177.584 -0.023 0.000 1.048 57 A CA 0.086 52.034 52.037 -0.149 0.000 0.708 57 A CB 1.276 20.115 19.000 -0.269 0.000 1.274 57 A HN 2.287 nan 8.150 nan 0.000 0.410 58 A N 0.674 123.371 122.820 -0.206 0.000 2.355 58 A HA 0.849 5.170 4.320 0.002 0.000 0.324 58 A C -1.328 176.024 177.584 -0.385 0.000 1.117 58 A CA -0.404 51.642 52.037 0.015 0.000 0.785 58 A CB 0.536 19.586 19.000 0.083 0.000 1.254 58 A HN 0.897 nan 8.150 nan 0.000 0.453 59 F N 2.204 122.059 119.950 -0.158 0.000 2.531 59 F HA 0.319 4.847 4.527 0.002 0.000 0.333 59 F C -2.302 173.061 175.800 -0.729 0.000 1.292 59 F CA -2.345 55.457 58.000 -0.330 0.000 1.184 59 F CB 1.274 40.135 39.000 -0.231 0.000 1.426 59 F HN 0.254 nan 8.300 nan 0.000 0.559 60 P HA 0.205 nan 4.420 nan 0.000 0.276 60 P C -2.510 174.502 177.300 -0.480 0.000 1.230 60 P CA -1.422 61.213 63.100 -0.776 0.000 0.776 60 P CB 0.324 31.854 31.700 -0.284 0.000 0.888 61 P HA 0.044 nan 4.420 nan 0.000 0.265 61 P C -0.081 177.152 177.300 -0.112 0.000 1.193 61 P CA 0.810 63.772 63.100 -0.230 0.000 0.765 61 P CB 0.151 31.764 31.700 -0.145 0.000 0.823 65 R N 0.556 120.917 120.500 -0.232 0.000 2.619 65 R HA 0.294 4.635 4.340 0.002 0.000 0.268 65 R C -0.960 175.132 176.300 -0.347 0.000 0.990 65 R CA 0.569 56.431 56.100 -0.397 0.000 1.092 65 R CB 0.118 30.169 30.300 -0.415 0.000 0.935 65 R HN 0.579 nan 8.270 nan 0.000 0.415 66 V N 4.921 124.587 119.914 -0.413 0.000 2.444 66 V HA 0.242 4.363 4.120 0.002 0.000 0.294 66 V C -0.569 175.343 176.094 -0.303 0.000 1.022 66 V CA -0.612 61.504 62.300 -0.307 0.000 0.850 66 V CB 1.747 33.393 31.823 -0.295 0.000 0.992 66 V HN 0.820 nan 8.190 nan 0.000 0.426 67 D N 3.755 124.023 120.400 -0.220 0.000 2.278 67 D HA 0.621 5.263 4.640 0.002 0.000 0.245 67 D C 0.374 176.602 176.300 -0.119 0.000 1.052 67 D CA 0.516 54.413 54.000 -0.172 0.000 0.834 67 D CB 2.177 42.894 40.800 -0.138 0.000 1.194 67 D HN 0.959 nan 8.370 nan 0.000 0.481 68 G N 1.748 110.494 108.800 -0.089 0.000 2.692 68 G HA2 -0.239 3.722 3.960 0.002 0.000 0.686 68 G HA3 -0.239 3.722 3.960 0.002 0.000 0.686 68 G C 0.692 175.556 174.900 -0.061 0.000 1.243 68 G CA -0.200 44.873 45.100 -0.045 0.000 0.782 68 G HN 0.575 nan 8.290 nan 0.000 0.625 69 R N 0.477 120.970 120.500 -0.012 0.000 2.083 69 R HA -0.173 4.168 4.340 0.002 0.000 0.237 69 R C 2.584 178.858 176.300 -0.043 0.000 1.137 69 R CA 2.462 58.554 56.100 -0.014 0.000 0.951 69 R CB -0.313 30.020 30.300 0.056 0.000 0.851 69 R HN 0.746 nan 8.270 nan 0.000 0.434 70 Q N 0.007 119.789 119.800 -0.030 0.000 2.084 70 Q HA -0.176 4.165 4.340 0.002 0.000 0.202 70 Q C 1.482 177.445 176.000 -0.061 0.000 0.978 70 Q CA 1.917 57.700 55.803 -0.033 0.000 0.844 70 Q CB 0.006 28.730 28.738 -0.024 0.000 0.898 70 Q HN 0.380 nan 8.270 nan 0.000 0.426 71 N N 0.349 118.999 118.700 -0.084 0.000 2.244 71 N HA -0.099 4.642 4.740 0.002 0.000 0.183 71 N C 1.696 177.106 175.510 -0.166 0.000 1.016 71 N CA 1.045 54.026 53.050 -0.114 0.000 0.866 71 N CB -0.160 38.254 38.487 -0.121 0.000 0.980 71 N HN 0.352 nan 8.380 nan 0.000 0.430 72 I N 1.034 121.484 120.570 -0.200 0.000 2.286 72 I HA -0.269 3.902 4.170 0.002 0.000 0.248 72 I C 2.566 178.585 176.117 -0.162 0.000 1.115 72 I CA 0.910 62.032 61.300 -0.297 0.000 1.392 72 I CB -0.211 37.494 38.000 -0.492 0.000 1.065 72 I HN 0.202 nan 8.210 nan 0.000 0.418 73 Q N 1.525 121.287 119.800 -0.064 0.000 2.061 73 Q HA -0.264 4.077 4.340 0.002 0.000 0.204 73 Q C 2.145 178.146 176.000 0.002 0.000 0.984 73 Q CA 1.816 57.633 55.803 0.022 0.000 0.846 73 Q CB 0.062 28.806 28.738 0.010 0.000 0.902 73 Q HN 0.432 nan 8.270 nan 0.000 0.421 74 K N 0.096 120.463 120.400 -0.055 0.000 2.097 74 K HA -0.170 4.151 4.320 0.002 0.000 0.206 74 K C 2.138 178.683 176.600 -0.091 0.000 1.049 74 K CA 1.123 57.375 56.287 -0.059 0.000 0.933 74 K CB -0.236 32.224 32.500 -0.068 0.000 0.717 74 K HN 0.184 nan 8.250 nan 0.000 0.442 75 L N 0.162 121.269 121.223 -0.192 0.000 1.989 75 L HA -0.160 4.181 4.340 0.002 0.000 0.211 75 L C 1.773 178.477 176.870 -0.276 0.000 1.071 75 L CA 1.811 56.458 54.840 -0.322 0.000 0.749 75 L CB -0.533 41.189 42.059 -0.561 0.000 0.890 75 L HN 0.250 nan 8.230 nan 0.000 0.431 76 W N -0.711 120.594 121.300 0.007 0.000 2.418 76 W HA -0.148 4.513 4.660 0.002 0.000 0.292 76 W C 2.741 179.279 176.519 0.032 0.000 1.213 76 W CA 0.694 58.073 57.345 0.058 0.000 1.283 76 W CB -0.271 29.215 29.460 0.044 0.000 1.119 76 W HN 0.246 nan 8.180 nan 0.000 0.542 77 Q N 0.692 120.591 119.800 0.166 0.000 2.135 77 Q HA -0.107 4.234 4.340 0.002 0.000 0.204 77 Q C 2.286 178.324 176.000 0.063 0.000 0.981 77 Q CA 2.325 58.172 55.803 0.073 0.000 0.856 77 Q CB -0.951 27.803 28.738 0.026 0.000 0.902 77 Q HN 0.207 nan 8.270 nan 0.000 0.425 78 G N 0.005 108.831 108.800 0.044 0.000 2.402 78 G HA2 0.006 3.968 3.960 0.002 0.000 0.216 78 G HA3 0.006 3.968 3.960 0.002 0.000 0.216 78 G C 0.650 175.597 174.900 0.079 0.000 1.162 78 G CA 0.567 45.687 45.100 0.033 0.000 0.777 78 G HN 0.604 nan 8.290 nan 0.000 0.539 84 I N 2.494 123.163 120.570 0.165 0.000 2.533 84 I HA 0.405 4.577 4.170 0.002 0.000 0.284 84 I C 0.257 176.543 176.117 0.283 0.000 1.109 84 I CA 0.587 62.011 61.300 0.206 0.000 1.412 84 I CB 1.258 39.398 38.000 0.233 0.000 1.396 84 I HN 0.027 nan 8.210 nan 0.000 0.543 85 S N 4.103 119.936 115.700 0.221 0.000 2.651 85 S HA 0.368 4.840 4.470 0.002 0.000 0.279 85 S C -0.777 173.926 174.600 0.172 0.000 1.148 85 S CA -0.759 57.571 58.200 0.217 0.000 0.837 85 S CB 1.903 65.178 63.200 0.125 0.000 1.138 85 S HN 0.620 nan 8.310 nan 0.000 0.478 86 E N 0.439 120.734 120.200 0.158 0.000 2.246 86 E HA -0.198 4.154 4.350 0.002 0.000 0.211 86 E C -0.790 175.863 176.600 0.089 0.000 1.278 86 E CA 0.143 56.608 56.400 0.108 0.000 0.694 86 E CB -1.552 28.196 29.700 0.080 0.000 1.166 86 E HN 0.465 nan 8.360 nan 0.000 0.370 87 L N 0.688 121.961 121.223 0.084 0.000 2.410 87 L HA 0.170 4.511 4.340 0.002 0.000 0.273 87 L C 0.283 177.171 176.870 0.030 0.000 1.152 87 L CA 0.755 55.586 54.840 -0.015 0.000 0.855 87 L CB 0.413 42.362 42.059 -0.184 0.000 1.129 87 L HN 0.096 nan 8.230 nan 0.000 0.463 88 K N 6.285 126.715 120.400 0.049 0.000 2.426 88 K HA 0.577 4.899 4.320 0.002 0.000 0.254 88 K C -1.420 175.233 176.600 0.087 0.000 0.936 88 K CA -0.567 55.756 56.287 0.060 0.000 0.801 88 K CB 1.770 34.307 32.500 0.061 0.000 1.139 88 K HN 0.531 nan 8.250 nan 0.000 0.424 89 L N 1.833 123.098 121.223 0.071 0.000 2.334 89 L HA 0.524 4.865 4.340 0.002 0.000 0.276 89 L C -0.393 176.555 176.870 0.129 0.000 1.014 89 L CA -0.766 54.149 54.840 0.125 0.000 0.815 89 L CB 2.188 44.262 42.059 0.024 0.000 1.268 89 L HN 0.565 nan 8.230 nan 0.000 0.428 90 T N 0.354 115.014 114.554 0.177 0.000 2.847 90 T HA 0.259 4.611 4.350 0.002 0.000 0.291 90 T C -0.136 174.624 174.700 0.101 0.000 0.998 90 T CA -0.478 61.681 62.100 0.097 0.000 0.967 90 T CB 1.357 70.251 68.868 0.043 0.000 0.954 90 T HN 0.438 nan 8.240 nan 0.000 0.441 91 T N 4.287 118.891 114.554 0.083 0.000 2.814 91 T HA 0.258 4.610 4.350 0.002 0.000 0.297 91 T C 1.316 176.004 174.700 -0.020 0.000 0.956 91 T CA -0.281 61.852 62.100 0.055 0.000 1.123 91 T CB 0.356 69.245 68.868 0.035 0.000 0.902 91 T HN 0.429 nan 8.240 nan 0.000 0.528 92 L N 1.766 122.953 121.223 -0.060 0.000 2.575 92 L HA 0.390 4.731 4.340 0.002 0.000 0.228 92 L C 0.491 177.326 176.870 -0.058 0.000 1.075 92 L CA 0.167 54.969 54.840 -0.064 0.000 0.867 92 L CB 0.393 42.401 42.059 -0.084 0.000 1.097 92 L HN 0.530 nan 8.230 nan 0.000 0.485 93 D N -0.950 119.415 120.400 -0.058 0.000 2.769 93 D HA 0.439 5.080 4.640 0.002 0.000 0.219 93 D C -1.474 174.767 176.300 -0.098 0.000 1.245 93 D CA -0.146 53.811 54.000 -0.070 0.000 0.801 93 D CB 2.558 43.333 40.800 -0.042 0.000 1.598 93 D HN -0.308 nan 8.370 nan 0.000 0.485 94 V N 2.718 122.530 119.914 -0.170 0.000 2.686 94 V HA 0.597 4.719 4.120 0.002 0.000 0.306 94 V C -0.768 175.111 176.094 -0.359 0.000 1.065 94 V CA -0.710 61.435 62.300 -0.258 0.000 0.894 94 V CB 1.769 33.433 31.823 -0.265 0.000 1.004 94 V HN 0.591 nan 8.190 nan 0.000 0.424 95 Q N 3.284 122.724 119.800 -0.600 0.000 2.321 95 Q HA 0.552 4.893 4.340 0.002 0.000 0.270 95 Q C -0.567 175.172 176.000 -0.435 0.000 1.032 95 Q CA -0.529 54.915 55.803 -0.599 0.000 0.784 95 Q CB 1.968 30.129 28.738 -0.963 0.000 1.264 95 Q HN 0.893 nan 8.270 nan 0.000 0.448 96 E N 1.196 121.276 120.200 -0.200 0.000 2.222 96 E HA 0.585 4.936 4.350 0.002 0.000 0.272 96 E C -0.976 175.673 176.600 0.082 0.000 0.982 96 E CA -0.937 55.433 56.400 -0.050 0.000 0.842 96 E CB 1.840 31.503 29.700 -0.063 0.000 1.144 96 E HN 0.326 nan 8.360 nan 0.000 0.397 97 S N 1.854 117.682 115.700 0.214 0.000 2.386 97 S HA 0.472 4.944 4.470 0.002 0.000 0.152 97 S C 0.300 175.074 174.600 0.290 0.000 1.511 97 S CA 0.241 58.582 58.200 0.234 0.000 1.246 97 S CB -0.205 63.153 63.200 0.263 0.000 1.338 97 S HN 1.127 nan 8.310 nan 0.000 0.409 98 G N 3.757 112.697 108.800 0.233 0.000 2.543 98 G HA2 -0.272 3.689 3.960 0.002 0.000 0.286 98 G HA3 -0.272 3.689 3.960 0.002 0.000 0.286 98 G C 0.079 175.140 174.900 0.267 0.000 1.153 98 G CA 0.590 45.819 45.100 0.215 0.000 0.968 98 G HN 0.575 nan 8.290 nan 0.000 0.544 99 D N 1.023 121.533 120.400 0.184 0.000 2.325 99 D HA 0.404 5.045 4.640 0.002 0.000 0.225 99 D C 0.354 176.583 176.300 -0.117 0.000 1.096 99 D CA 0.427 54.383 54.000 -0.072 0.000 0.844 99 D CB -0.008 40.664 40.800 -0.213 0.000 0.925 99 D HN 0.156 nan 8.370 nan 0.000 0.513 100 F N 0.330 120.436 119.950 0.260 0.000 2.575 100 F HA 0.689 5.217 4.527 0.002 0.000 0.330 100 F C 0.328 176.435 175.800 0.512 0.000 1.056 100 F CA -1.013 57.224 58.000 0.394 0.000 0.964 100 F CB 1.673 40.828 39.000 0.257 0.000 1.258 100 F HN -0.251 nan 8.300 nan 0.000 0.484 101 A N 1.107 124.360 122.820 0.721 0.000 2.610 101 A HA 0.838 5.160 4.320 0.002 0.000 0.291 101 A C -2.027 175.894 177.584 0.561 0.000 1.086 101 A CA -0.624 51.654 52.037 0.402 0.000 0.677 101 A CB 1.285 20.271 19.000 -0.023 0.000 1.278 101 A HN 0.742 nan 8.150 nan 0.000 0.414 102 F N -0.727 119.389 119.950 0.276 0.000 2.578 102 F HA 0.861 5.389 4.527 0.002 0.000 0.311 102 F C -0.605 175.339 175.800 0.241 0.000 1.094 102 F CA -0.690 57.488 58.000 0.296 0.000 0.923 102 F CB 1.779 40.903 39.000 0.206 0.000 1.230 102 F HN 0.698 nan 8.300 nan 0.000 0.450 103 E N 1.946 122.410 120.200 0.439 0.000 2.234 103 E HA 0.609 4.960 4.350 0.002 0.000 0.266 103 E C -1.529 175.253 176.600 0.302 0.000 0.877 103 E CA -0.790 55.796 56.400 0.310 0.000 0.758 103 E CB 2.071 32.065 29.700 0.490 0.000 1.170 103 E HN 0.888 nan 8.360 nan 0.000 0.415 104 S N 2.146 117.919 115.700 0.121 0.000 2.568 104 S HA 0.969 5.441 4.470 0.002 0.000 0.302 104 S C 0.064 174.470 174.600 -0.324 0.000 1.082 104 S CA -0.277 57.883 58.200 -0.066 0.000 1.009 104 S CB 2.037 65.227 63.200 -0.017 0.000 1.069 104 S HN 0.682 nan 8.310 nan 0.000 0.500 105 G N 0.407 108.700 108.800 -0.846 0.000 2.561 105 G HA2 0.659 4.620 3.960 0.002 0.000 0.310 105 G HA3 0.659 4.620 3.960 0.002 0.000 0.310 105 G C -1.145 173.330 174.900 -0.709 0.000 1.292 105 G CA -0.259 44.343 45.100 -0.831 0.000 0.811 105 G HN 1.500 nan 8.290 nan 0.000 0.482 106 S N -1.182 114.366 115.700 -0.253 0.000 2.599 106 S HA 0.881 5.353 4.470 0.002 0.000 0.294 106 S C -0.905 173.857 174.600 0.269 0.000 1.094 106 S CA -0.760 57.423 58.200 -0.028 0.000 0.931 106 S CB 1.867 65.017 63.200 -0.082 0.000 1.093 106 S HN 1.721 nan 8.310 nan 0.000 0.488 107 F N -0.492 119.554 119.950 0.160 0.000 2.603 107 F HA 0.916 5.444 4.527 0.002 0.000 0.317 107 F C -0.592 175.239 175.800 0.053 0.000 1.066 107 F CA -0.764 57.300 58.000 0.105 0.000 0.941 107 F CB 1.617 40.654 39.000 0.061 0.000 1.291 107 F HN 0.862 nan 8.300 nan 0.000 0.472 108 S N 2.451 118.269 115.700 0.196 0.000 2.564 108 S HA 0.936 5.407 4.470 0.002 0.000 0.274 108 S C -1.321 173.401 174.600 0.204 0.000 1.124 108 S CA -0.625 57.649 58.200 0.122 0.000 0.869 108 S CB 2.096 65.313 63.200 0.029 0.000 1.105 108 S HN 1.520 nan 8.310 nan 0.000 0.472 109 L N -1.672 119.661 121.223 0.183 0.000 2.892 109 L HA 0.750 5.092 4.340 0.002 0.000 0.269 109 L C -1.724 175.217 176.870 0.119 0.000 1.058 109 L CA -1.031 53.892 54.840 0.138 0.000 0.923 109 L CB 0.847 42.976 42.059 0.117 0.000 1.518 109 L HN 0.534 nan 8.230 nan 0.000 0.402 110 K N 0.917 121.380 120.400 0.106 0.000 2.235 110 K HA 0.901 5.222 4.320 0.002 0.000 0.266 110 K C -1.026 175.639 176.600 0.108 0.000 0.980 110 K CA -0.319 56.026 56.287 0.097 0.000 0.849 110 K CB 1.860 34.409 32.500 0.082 0.000 1.098 110 K HN 0.985 nan 8.250 nan 0.000 0.445 111 A N 4.213 127.097 122.820 0.106 0.000 2.475 111 A HA 0.614 4.935 4.320 0.002 0.000 0.301 111 A C -2.676 174.962 177.584 0.091 0.000 1.059 111 A CA -1.691 50.413 52.037 0.111 0.000 0.710 111 A CB 1.357 20.437 19.000 0.132 0.000 1.288 111 A HN 0.382 nan 8.150 nan 0.000 0.408 112 P HA 0.205 nan 4.420 nan 0.000 0.264 112 P C 0.512 177.852 177.300 0.067 0.000 1.193 112 P CA 0.675 63.816 63.100 0.067 0.000 0.763 112 P CB 0.880 32.618 31.700 0.062 0.000 0.810 113 G N 3.396 112.230 108.800 0.057 0.000 2.510 113 G HA2 0.101 4.062 3.960 0.002 0.000 0.280 113 G HA3 0.101 4.062 3.960 0.002 0.000 0.280 113 G C 0.882 175.810 174.900 0.046 0.000 1.386 113 G CA -0.464 44.669 45.100 0.054 0.000 1.047 113 G HN 0.304 nan 8.290 nan 0.000 0.527 114 K N 0.321 120.746 120.400 0.041 0.000 2.283 114 K HA -0.067 4.254 4.320 0.002 0.000 0.202 114 K C 1.515 178.133 176.600 0.030 0.000 1.048 114 K CA 1.266 57.574 56.287 0.034 0.000 0.948 114 K CB -0.028 32.490 32.500 0.031 0.000 0.742 114 K HN 0.643 nan 8.250 nan 0.000 0.458 115 D N -0.863 119.554 120.400 0.029 0.000 2.325 115 D HA 0.048 4.689 4.640 0.002 0.000 0.225 115 D C 0.014 176.331 176.300 0.027 0.000 1.096 115 D CA -0.045 53.970 54.000 0.026 0.000 0.844 115 D CB 0.306 41.120 40.800 0.024 0.000 0.925 115 D HN -0.166 nan 8.370 nan 0.000 0.513 116 S N -1.088 114.631 115.700 0.032 0.000 3.127 116 S HA -0.196 4.276 4.470 0.002 0.000 0.281 116 S C 0.180 174.802 174.600 0.035 0.000 1.293 116 S CA 0.680 58.901 58.200 0.034 0.000 1.156 116 S CB -1.402 61.816 63.200 0.029 0.000 1.389 116 S HN 0.555 nan 8.310 nan 0.000 0.672 117 K N 0.857 121.278 120.400 0.035 0.000 2.143 117 K HA 0.502 4.823 4.320 0.002 0.000 0.272 117 K C 0.239 176.864 176.600 0.042 0.000 1.001 117 K CA -0.503 55.805 56.287 0.035 0.000 0.915 117 K CB 0.850 33.368 32.500 0.030 0.000 1.047 117 K HN 0.194 nan 8.250 nan 0.000 0.458 118 L N 3.126 124.375 121.223 0.043 0.000 2.455 118 L HA 0.099 4.440 4.340 0.002 0.000 0.272 118 L C 0.137 177.036 176.870 0.049 0.000 1.174 118 L CA -0.179 54.692 54.840 0.051 0.000 0.869 118 L CB 0.304 42.394 42.059 0.051 0.000 1.130 118 L HN 0.423 nan 8.230 nan 0.000 0.474 119 V N -0.917 119.031 119.914 0.056 0.000 3.078 119 V HA 0.478 4.600 4.120 0.002 0.000 0.311 119 V C -0.692 175.439 176.094 0.062 0.000 1.138 119 V CA -1.229 61.102 62.300 0.052 0.000 1.007 119 V CB 2.045 33.898 31.823 0.049 0.000 1.045 119 V HN 0.491 nan 8.190 nan 0.000 0.432 120 D N 2.068 122.499 120.400 0.052 0.000 2.455 120 D HA 0.568 5.209 4.640 0.002 0.000 0.241 120 D C 0.144 176.483 176.300 0.064 0.000 1.138 120 D CA 0.898 54.931 54.000 0.055 0.000 0.877 120 D CB 1.618 42.439 40.800 0.035 0.000 1.187 120 D HN 1.163 nan 8.370 nan 0.000 0.451 121 A N 1.011 123.884 122.820 0.089 0.000 2.435 121 A HA 0.799 5.121 4.320 0.002 0.000 0.304 121 A C -0.984 176.634 177.584 0.056 0.000 1.064 121 A CA -0.528 51.575 52.037 0.110 0.000 0.727 121 A CB 1.914 21.032 19.000 0.198 0.000 1.284 121 A HN 0.573 nan 8.150 nan 0.000 0.415 122 A N 0.362 123.131 122.820 -0.085 0.000 2.556 122 A HA 1.014 5.336 4.320 0.002 0.000 0.294 122 A C -0.033 177.135 177.584 -0.694 0.000 1.091 122 A CA -0.050 51.737 52.037 -0.418 0.000 0.704 122 A CB 1.582 20.434 19.000 -0.247 0.000 1.300 122 A HN 2.508 nan 8.150 nan 0.000 0.406 123 G N -0.078 107.923 108.800 -1.332 0.000 2.494 123 G HA2 0.617 4.579 3.960 0.002 0.000 0.308 123 G HA3 0.617 4.579 3.960 0.002 0.000 0.308 123 G C -1.528 173.095 174.900 -0.462 0.000 1.263 123 G CA -0.161 44.458 45.100 -0.801 0.000 0.840 123 G HN 1.136 nan 8.290 nan 0.000 0.479 124 K N -1.289 119.177 120.400 0.110 0.000 2.443 124 K HA 0.800 5.122 4.320 0.002 0.000 0.251 124 K C -1.560 175.316 176.600 0.460 0.000 0.972 124 K CA -0.972 55.415 56.287 0.166 0.000 0.833 124 K CB 2.609 35.133 32.500 0.041 0.000 1.317 124 K HN 1.036 nan 8.250 nan 0.000 0.441 125 Y N -2.285 118.201 120.300 0.310 0.000 2.588 125 Y HA 0.698 5.249 4.550 0.002 0.000 0.343 125 Y C -1.701 174.322 175.900 0.204 0.000 1.065 125 Y CA -1.335 56.952 58.100 0.313 0.000 1.038 125 Y CB 1.453 40.103 38.460 0.316 0.000 1.297 125 Y HN 0.255 nan 8.280 nan 0.000 0.467 126 V N 2.620 122.793 119.914 0.431 0.000 2.588 126 V HA 0.679 4.800 4.120 0.002 0.000 0.304 126 V C -1.006 175.302 176.094 0.357 0.000 1.042 126 V CA -0.844 61.659 62.300 0.337 0.000 0.877 126 V CB 1.700 33.628 31.823 0.174 0.000 0.996 126 V HN 0.756 nan 8.190 nan 0.000 0.425 127 V N 4.833 124.958 119.914 0.351 0.000 2.540 127 V HA 0.483 4.604 4.120 0.002 0.000 0.302 127 V C -0.331 175.883 176.094 0.200 0.000 1.035 127 V CA -0.700 61.679 62.300 0.133 0.000 0.873 127 V CB 2.222 33.955 31.823 -0.150 0.000 0.992 127 V HN 0.607 nan 8.190 nan 0.000 0.428 128 V N 3.958 123.974 119.914 0.170 0.000 2.383 128 V HA 0.379 4.500 4.120 0.002 0.000 0.275 128 V C -0.643 175.620 176.094 0.281 0.000 1.036 128 V CA -0.486 62.031 62.300 0.362 0.000 0.889 128 V CB 1.037 33.118 31.823 0.429 0.000 0.985 128 V HN 0.864 nan 8.190 nan 0.000 0.459 129 W N 4.494 126.036 121.300 0.404 0.000 2.512 129 W HA 0.735 5.396 4.660 0.002 0.000 0.335 129 W C 0.395 177.152 176.519 0.398 0.000 1.088 129 W CA -0.574 57.001 57.345 0.383 0.000 1.236 129 W CB 1.303 30.958 29.460 0.324 0.000 1.307 129 W HN 0.318 nan 8.180 nan 0.000 0.567 130 R N 1.720 122.488 120.500 0.448 0.000 2.686 130 R HA 0.317 4.658 4.340 0.002 0.000 0.283 130 R C -0.829 175.269 176.300 -0.337 0.000 0.978 130 R CA -1.320 54.688 56.100 -0.153 0.000 0.897 130 R CB 2.345 32.329 30.300 -0.526 0.000 1.192 130 R HN 0.326 nan 8.270 nan 0.000 0.457 131 K N 1.341 121.162 120.400 -0.964 0.000 2.285 131 K HA 0.251 4.572 4.320 0.002 0.000 0.286 131 K C 0.028 176.279 176.600 -0.581 0.000 1.072 131 K CA -0.219 55.371 56.287 -1.162 0.000 0.913 131 K CB 1.052 32.602 32.500 -1.582 0.000 1.067 131 K HN 0.789 nan 8.250 nan 0.000 0.479 132 G N 1.904 110.478 108.800 -0.375 0.000 2.634 132 G HA2 -0.082 3.880 3.960 0.002 0.000 0.255 132 G HA3 -0.082 3.880 3.960 0.002 0.000 0.255 132 G C 0.493 175.274 174.900 -0.198 0.000 1.205 132 G CA -0.331 44.637 45.100 -0.221 0.000 0.884 132 G HN 0.884 nan 8.290 nan 0.000 0.549 133 Q N -0.482 119.239 119.800 -0.131 0.000 2.135 133 Q HA -0.195 4.147 4.340 0.002 0.000 0.204 133 Q C 1.652 177.601 176.000 -0.085 0.000 0.981 133 Q CA 1.996 57.739 55.803 -0.100 0.000 0.856 133 Q CB -0.099 28.600 28.738 -0.065 0.000 0.902 133 Q HN 0.704 nan 8.270 nan 0.000 0.425 134 D N -1.697 118.659 120.400 -0.072 0.000 2.352 134 D HA 0.030 4.671 4.640 0.002 0.000 0.232 134 D C 1.054 177.316 176.300 -0.064 0.000 1.055 134 D CA 0.894 54.863 54.000 -0.052 0.000 0.891 134 D CB -0.152 40.632 40.800 -0.028 0.000 0.897 134 D HN 0.475 nan 8.370 nan 0.000 0.529 135 G N -1.007 107.725 108.800 -0.115 0.000 2.176 135 G HA2 -0.180 3.781 3.960 0.002 0.000 0.253 135 G HA3 -0.180 3.781 3.960 0.002 0.000 0.253 135 G C 0.605 175.416 174.900 -0.149 0.000 0.979 135 G CA 0.021 45.040 45.100 -0.135 0.000 0.641 135 G HN 0.829 nan 8.290 nan 0.000 0.530 136 G N -0.334 108.401 108.800 -0.108 0.000 2.333 136 G HA2 0.440 4.401 3.960 0.002 0.000 0.290 136 G HA3 0.440 4.401 3.960 0.002 0.000 0.290 136 G C 0.020 174.900 174.900 -0.033 0.000 1.150 136 G CA -0.618 44.475 45.100 -0.012 0.000 0.895 136 G HN 0.311 nan 8.290 nan 0.000 0.444 137 W N 2.028 123.360 121.300 0.054 0.000 2.303 137 W HA 0.446 5.108 4.660 0.003 0.000 0.318 137 W C 0.784 177.491 176.519 0.312 0.000 1.362 137 W CA -0.079 57.345 57.345 0.131 0.000 1.234 137 W CB 0.921 30.385 29.460 0.006 0.000 1.248 137 W HN 0.184 nan 8.180 nan 0.000 0.546 138 K N 2.717 123.477 120.400 0.599 0.000 2.477 138 K HA 0.445 4.766 4.320 0.002 0.000 0.255 138 K C -1.167 175.554 176.600 0.201 0.000 0.952 138 K CA -1.396 55.140 56.287 0.415 0.000 0.826 138 K CB 2.016 34.645 32.500 0.215 0.000 1.331 138 K HN 0.103 nan 8.250 nan 0.000 0.437 139 L N 2.260 123.279 121.223 -0.340 0.000 2.455 139 L HA 0.046 4.387 4.340 0.002 0.000 0.272 139 L C 0.776 177.626 176.870 -0.033 0.000 1.174 139 L CA 0.504 54.953 54.840 -0.651 0.000 0.869 139 L CB -0.137 41.272 42.059 -1.083 0.000 1.130 139 L HN 0.647 nan 8.230 nan 0.000 0.474 140 Y N 2.565 122.827 120.300 -0.065 0.000 2.609 140 Y HA 0.358 4.909 4.550 0.002 0.000 0.281 140 Y C 0.388 176.415 175.900 0.211 0.000 1.132 140 Y CA 0.196 58.373 58.100 0.129 0.000 1.264 140 Y CB 0.682 39.242 38.460 0.167 0.000 1.325 140 Y HN 0.370 nan 8.280 nan 0.000 0.514 141 R N 1.439 122.019 120.500 0.134 0.000 2.532 141 R HA 0.308 4.650 4.340 0.002 0.000 0.297 141 R C -1.904 174.518 176.300 0.203 0.000 0.984 141 R CA -0.554 55.652 56.100 0.177 0.000 0.884 141 R CB 1.464 31.829 30.300 0.108 0.000 1.182 141 R HN 0.146 nan 8.270 nan 0.000 0.442 142 D N 3.110 123.745 120.400 0.392 0.000 2.473 142 D HA 0.417 5.058 4.640 0.002 0.000 0.253 142 D C -1.067 175.588 176.300 0.592 0.000 1.233 142 D CA -0.399 53.856 54.000 0.425 0.000 0.908 142 D CB 0.823 41.949 40.800 0.542 0.000 1.170 142 D HN 0.516 nan 8.370 nan 0.000 0.558 143 I N 3.995 124.826 120.570 0.435 0.000 2.647 143 I HA 0.792 4.963 4.170 0.002 0.000 0.295 143 I C -1.745 174.638 176.117 0.444 0.000 1.078 143 I CA -0.714 60.751 61.300 0.275 0.000 1.048 143 I CB 1.111 39.050 38.000 -0.102 0.000 1.239 143 I HN 0.530 nan 8.210 nan 0.000 0.421 144 W N 6.404 127.813 121.300 0.181 0.000 3.025 144 W HA 0.715 5.377 4.660 0.002 0.000 0.343 144 W C -2.046 174.606 176.519 0.221 0.000 1.246 144 W CA -0.648 56.843 57.345 0.244 0.000 1.178 144 W CB 0.501 30.100 29.460 0.231 0.000 1.463 144 W HN 0.649 nan 8.180 nan 0.000 0.578 145 N N -0.100 118.880 118.700 0.466 0.000 3.020 145 N HA 0.528 5.270 4.740 0.002 0.000 0.248 145 N C -1.772 173.989 175.510 0.419 0.000 1.480 145 N CA -0.791 52.446 53.050 0.312 0.000 0.874 145 N CB 1.548 40.101 38.487 0.109 0.000 1.433 145 N HN 0.534 nan 8.380 nan 0.000 0.530 146 S N -0.777 115.087 115.700 0.274 0.000 2.610 146 S HA 0.375 4.846 4.470 0.002 0.000 0.273 146 S C -0.863 173.781 174.600 0.074 0.000 1.274 146 S CA -0.425 57.890 58.200 0.192 0.000 1.023 146 S CB 0.056 63.356 63.200 0.167 0.000 0.962 146 S HN 0.480 nan 8.310 nan 0.000 0.523 147 D N 2.736 123.131 120.400 -0.008 0.000 2.294 147 D HA 0.487 5.128 4.640 0.002 0.000 0.250 147 D C -2.069 174.226 176.300 -0.007 0.000 1.058 147 D CA -1.141 52.844 54.000 -0.024 0.000 0.950 147 D CB 0.791 41.547 40.800 -0.073 0.000 1.158 147 D HN 0.398 nan 8.370 nan 0.000 0.453 148 P HA 0.224 nan 4.420 nan 0.000 0.272 148 P C -0.786 176.512 177.300 -0.004 0.000 1.223 148 P CA -0.430 62.671 63.100 0.001 0.000 0.784 148 P CB 0.574 32.274 31.700 0.000 0.000 0.923 149 A N 0.000 122.822 122.820 0.004 0.000 2.254 149 A HA 0.000 4.321 4.320 0.002 0.000 0.244 149 A CA 0.000 52.039 52.037 0.003 0.000 0.836 149 A CB 0.000 19.006 19.000 0.011 0.000 0.831 149 A HN 0.000 nan 8.150 nan 0.000 0.486