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 2w3l_1_A DATA FIRST_RESID 9 DATA SEQUENCE YDNREIVMKY IHYKLSQRGY EWDAXXXXXX XXXXXXXXXX SEVVHKTLRE DATA SEQUENCE AGDDFSRRYR RDFAEMSSGL HLTPFTARGR FATVVEELFR DGVNWGRIVA DATA SEQUENCE FFEFGGVMCV ESVNREMSPL VDNIALWMTE YLNRHLHTWI QDNGGWDAFV DATA SEQUENCE ELYGPSM 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 9 Y HA 0.000 nan 4.550 nan 0.000 0.201 9 Y C 0.000 175.967 175.900 0.111 0.000 1.272 9 Y CA 0.000 58.145 58.100 0.074 0.000 1.940 9 Y CB 0.000 38.564 38.460 0.173 0.000 1.050 10 D N 0.558 121.103 120.400 0.242 0.000 2.970 10 D HA 0.388 5.028 4.640 0.001 0.000 0.230 10 D C -0.453 175.972 176.300 0.208 0.000 1.276 10 D CA -0.446 53.679 54.000 0.207 0.000 0.910 10 D CB 1.299 42.183 40.800 0.141 0.000 1.590 10 D HN 0.557 nan 8.370 nan 0.000 0.551 11 N N 1.828 120.681 118.700 0.256 0.000 2.120 11 N HA -0.147 4.593 4.740 0.001 0.000 0.188 11 N C 1.718 177.387 175.510 0.265 0.000 1.024 11 N CA 0.528 53.757 53.050 0.298 0.000 0.852 11 N CB 0.076 38.777 38.487 0.357 0.000 1.003 11 N HN 0.370 nan 8.380 nan 0.000 0.424 12 R N 1.397 122.024 120.500 0.211 0.000 2.083 12 R HA -0.204 4.136 4.340 0.001 0.000 0.237 12 R C 1.873 178.280 176.300 0.178 0.000 1.137 12 R CA 1.608 57.819 56.100 0.185 0.000 0.951 12 R CB -0.085 30.294 30.300 0.132 0.000 0.851 12 R HN 0.159 nan 8.270 nan 0.000 0.434 13 E N 0.530 120.822 120.200 0.152 0.000 2.077 13 E HA -0.134 4.217 4.350 0.001 0.000 0.193 13 E C 1.930 178.638 176.600 0.181 0.000 0.989 13 E CA 1.476 57.954 56.400 0.131 0.000 0.800 13 E CB -0.146 29.628 29.700 0.124 0.000 0.746 13 E HN 0.444 nan 8.360 nan 0.000 0.452 14 I N -0.522 120.187 120.570 0.232 0.000 2.226 14 I HA -0.252 3.918 4.170 0.001 0.000 0.245 14 I C 2.146 178.440 176.117 0.296 0.000 1.100 14 I CA 0.692 62.119 61.300 0.212 0.000 1.374 14 I CB -0.228 37.704 38.000 -0.113 0.000 1.057 14 I HN 0.050 nan 8.210 nan 0.000 0.413 15 V N 0.438 120.599 119.914 0.412 0.000 2.295 15 V HA -0.290 3.830 4.120 0.001 0.000 0.246 15 V C 2.556 178.908 176.094 0.430 0.000 1.049 15 V CA 1.546 64.147 62.300 0.501 0.000 1.024 15 V CB -0.448 31.599 31.823 0.373 0.000 0.648 15 V HN 0.340 nan 8.190 nan 0.000 0.447 16 M N 0.463 120.271 119.600 0.347 0.000 2.080 16 M HA -0.163 4.317 4.480 0.001 0.000 0.260 16 M C 2.461 178.993 176.300 0.387 0.000 1.068 16 M CA 2.546 58.084 55.300 0.397 0.000 1.109 16 M CB -1.520 31.175 32.600 0.159 0.000 1.342 16 M HN 0.480 nan 8.290 nan 0.000 0.405 17 K N -0.971 119.534 120.400 0.176 0.000 2.097 17 K HA -0.165 4.155 4.320 0.001 0.000 0.205 17 K C 1.990 178.715 176.600 0.207 0.000 1.050 17 K CA 1.551 57.873 56.287 0.059 0.000 0.938 17 K CB -1.781 30.477 32.500 -0.404 0.000 0.718 17 K HN 0.501 nan 8.250 nan 0.000 0.442 18 Y N 0.609 120.997 120.300 0.146 0.000 2.114 18 Y HA -0.062 4.488 4.550 0.000 0.000 0.284 18 Y C 2.100 178.121 175.900 0.202 0.000 1.143 18 Y CA 1.834 60.032 58.100 0.163 0.000 1.135 18 Y CB -0.054 38.508 38.460 0.171 0.000 0.980 18 Y HN 0.163 nan 8.280 nan 0.000 0.499 19 I N -0.678 120.070 120.570 0.296 0.000 2.315 19 I HA -0.331 3.839 4.170 0.001 0.000 0.248 19 I C 2.596 178.766 176.117 0.088 0.000 1.117 19 I CA 1.548 62.889 61.300 0.067 0.000 1.404 19 I CB -0.640 37.316 38.000 -0.074 0.000 1.071 19 I HN 0.385 nan 8.210 nan 0.000 0.419 20 H N 0.082 119.337 119.070 0.308 0.000 2.352 20 H HA -0.276 4.280 4.556 0.001 0.000 0.299 20 H C 2.183 177.606 175.328 0.158 0.000 1.097 20 H CA 2.188 58.461 56.048 0.375 0.000 1.311 20 H CB -0.129 29.838 29.762 0.341 0.000 1.377 20 H HN 0.376 nan 8.280 nan 0.000 0.504 21 Y N 1.379 121.713 120.300 0.057 0.000 2.220 21 Y HA -0.132 4.419 4.550 0.000 0.000 0.291 21 Y C 2.809 178.625 175.900 -0.140 0.000 1.129 21 Y CA 1.822 59.898 58.100 -0.039 0.000 1.161 21 Y CB -0.080 38.356 38.460 -0.040 0.000 0.997 21 Y HN 0.040 nan 8.280 nan 0.000 0.522 22 K N 0.046 120.353 120.400 -0.156 0.000 2.063 22 K HA -0.180 4.141 4.320 0.001 0.000 0.208 22 K C 1.907 178.360 176.600 -0.246 0.000 1.048 22 K CA 1.980 58.127 56.287 -0.233 0.000 0.928 22 K CB -0.316 32.023 32.500 -0.269 0.000 0.713 22 K HN 0.373 nan 8.250 nan 0.000 0.442 23 L N 0.180 121.270 121.223 -0.221 0.000 2.072 23 L HA -0.130 4.210 4.340 0.001 0.000 0.205 23 L C 2.470 179.244 176.870 -0.160 0.000 1.079 23 L CA 1.228 55.963 54.840 -0.175 0.000 0.752 23 L CB -0.673 41.316 42.059 -0.115 0.000 0.906 23 L HN 0.284 nan 8.230 nan 0.000 0.436 24 S N -0.803 114.733 115.700 -0.273 0.000 2.402 24 S HA -0.259 4.212 4.470 0.001 0.000 0.233 24 S C 1.959 176.406 174.600 -0.255 0.000 1.030 24 S CA 1.425 59.465 58.200 -0.266 0.000 1.003 24 S CB -0.613 62.409 63.200 -0.297 0.000 0.813 24 S HN 0.397 nan 8.310 nan 0.000 0.477 25 Q N 0.615 120.201 119.800 -0.357 0.000 2.234 25 Q HA 0.082 4.423 4.340 0.001 0.000 0.206 25 Q C 2.029 177.930 176.000 -0.166 0.000 0.980 25 Q CA 1.593 57.220 55.803 -0.294 0.000 0.869 25 Q CB -0.613 27.926 28.738 -0.332 0.000 0.912 25 Q HN 0.767 nan 8.270 nan 0.000 0.436 26 R N -0.955 119.463 120.500 -0.135 0.000 2.356 26 R HA 0.288 4.628 4.340 0.001 0.000 0.234 26 R C 1.322 177.602 176.300 -0.034 0.000 0.929 26 R CA 0.635 56.687 56.100 -0.079 0.000 1.084 26 R CB 0.252 30.502 30.300 -0.083 0.000 1.105 26 R HN 0.459 nan 8.270 nan 0.000 0.515 27 G N -0.296 108.476 108.800 -0.047 0.000 2.148 27 G HA2 -0.358 3.603 3.960 0.001 0.000 0.254 27 G HA3 -0.358 3.603 3.960 0.001 0.000 0.254 27 G C -0.409 174.497 174.900 0.010 0.000 0.981 27 G CA 0.199 45.283 45.100 -0.027 0.000 0.670 27 G HN 0.446 nan 8.290 nan 0.000 0.528 28 Y N 1.739 121.976 120.300 -0.105 0.000 2.385 28 Y HA 0.566 5.116 4.550 0.001 0.000 0.341 28 Y C -0.084 175.769 175.900 -0.078 0.000 0.965 28 Y CA -1.069 56.983 58.100 -0.080 0.000 1.180 28 Y CB 0.937 39.342 38.460 -0.093 0.000 1.139 28 Y HN 0.097 nan 8.280 nan 0.000 0.502 29 E N 6.748 126.751 120.200 -0.328 0.000 1.963 29 E HA -0.022 4.328 4.350 0.001 0.000 0.274 29 E C -1.183 175.328 176.600 -0.149 0.000 1.061 29 E CA -0.243 56.044 56.400 -0.188 0.000 0.847 29 E CB 0.170 29.804 29.700 -0.109 0.000 1.083 29 E HN 0.656 nan 8.360 nan 0.000 0.402 30 W N 3.464 124.664 121.300 -0.166 0.000 2.272 30 W HA 0.096 4.757 4.660 0.001 0.000 0.318 30 W C 0.997 177.579 176.519 0.105 0.000 1.255 30 W CA -0.676 56.677 57.345 0.014 0.000 1.200 30 W CB 0.805 30.370 29.460 0.175 0.000 1.170 30 W HN 0.373 nan 8.180 nan 0.000 0.549 31 D N 4.702 124.918 120.400 -0.306 0.000 2.392 31 D HA 0.079 4.720 4.640 0.001 0.000 0.228 31 D C 0.975 176.820 176.300 -0.758 0.000 1.003 31 D CA 1.356 55.110 54.000 -0.411 0.000 0.917 31 D CB -0.240 40.440 40.800 -0.200 0.000 0.890 31 D HN 0.693 nan 8.370 nan 0.000 0.532 50 E N 2.960 123.145 120.200 -0.025 0.000 2.107 50 E HA 0.010 4.360 4.350 0.001 0.000 0.191 50 E C 1.752 178.357 176.600 0.008 0.000 0.982 50 E CA 1.972 58.407 56.400 0.059 0.000 0.809 50 E CB -0.254 29.488 29.700 0.070 0.000 0.756 50 E HN 0.564 nan 8.360 nan 0.000 0.459 51 V N -0.024 119.887 119.914 -0.005 0.000 2.324 51 V HA -0.304 3.816 4.120 0.001 0.000 0.250 51 V C 2.339 178.440 176.094 0.012 0.000 1.060 51 V CA 1.730 64.039 62.300 0.015 0.000 1.042 51 V CB -0.675 31.170 31.823 0.037 0.000 0.650 51 V HN 0.181 nan 8.190 nan 0.000 0.450 52 V N -0.406 119.485 119.914 -0.039 0.000 2.295 52 V HA -0.271 3.850 4.120 0.001 0.000 0.246 52 V C 2.452 178.449 176.094 -0.162 0.000 1.049 52 V CA 2.196 64.446 62.300 -0.083 0.000 1.024 52 V CB -0.937 30.792 31.823 -0.156 0.000 0.648 52 V HN 0.607 nan 8.190 nan 0.000 0.447 53 H N 0.713 119.758 119.070 -0.041 0.000 2.321 53 H HA -0.111 4.446 4.556 0.000 0.000 0.300 53 H C 2.361 177.664 175.328 -0.042 0.000 1.087 53 H CA 1.670 57.680 56.048 -0.063 0.000 1.319 53 H CB -0.276 29.459 29.762 -0.045 0.000 1.379 53 H HN 0.422 nan 8.280 nan 0.000 0.501 54 K N -0.133 120.311 120.400 0.073 0.000 2.097 54 K HA -0.063 4.257 4.320 0.001 0.000 0.205 54 K C 2.241 178.864 176.600 0.039 0.000 1.050 54 K CA 1.531 57.827 56.287 0.014 0.000 0.938 54 K CB 0.056 32.557 32.500 0.002 0.000 0.718 54 K HN 0.157 nan 8.250 nan 0.000 0.442 55 T N 1.491 116.086 114.554 0.069 0.000 2.777 55 T HA -0.094 4.256 4.350 0.001 0.000 0.266 55 T C 1.638 176.449 174.700 0.185 0.000 1.040 55 T CA 0.818 62.974 62.100 0.094 0.000 1.141 55 T CB -0.134 68.781 68.868 0.078 0.000 0.868 55 T HN 0.056 nan 8.240 nan 0.000 0.444 56 L N 1.388 122.755 121.223 0.240 0.000 2.093 56 L HA 0.103 4.443 4.340 0.001 0.000 0.208 56 L C 2.470 179.447 176.870 0.180 0.000 1.085 56 L CA 1.638 56.583 54.840 0.175 0.000 0.755 56 L CB -0.558 41.379 42.059 -0.203 0.000 0.904 56 L HN 0.057 nan 8.230 nan 0.000 0.435 57 R N -0.453 120.144 120.500 0.162 0.000 2.070 57 R HA -0.244 4.097 4.340 0.001 0.000 0.233 57 R C 2.296 178.676 176.300 0.132 0.000 1.137 57 R CA 1.815 57.997 56.100 0.137 0.000 0.945 57 R CB -0.295 29.974 30.300 -0.052 0.000 0.845 57 R HN 0.463 nan 8.270 nan 0.000 0.430 58 E N 0.228 120.489 120.200 0.102 0.000 2.077 58 E HA -0.122 4.229 4.350 0.001 0.000 0.193 58 E C 1.720 178.430 176.600 0.182 0.000 0.989 58 E CA 1.670 58.141 56.400 0.117 0.000 0.800 58 E CB -0.299 29.454 29.700 0.088 0.000 0.746 58 E HN 0.444 nan 8.360 nan 0.000 0.452 59 A N 0.467 123.407 122.820 0.200 0.000 1.883 59 A HA -0.105 4.215 4.320 0.001 0.000 0.217 59 A C 2.508 180.282 177.584 0.316 0.000 1.186 59 A CA 2.036 54.224 52.037 0.253 0.000 0.624 59 A CB -1.575 17.466 19.000 0.067 0.000 0.822 59 A HN 0.441 nan 8.150 nan 0.000 0.444 60 G N -0.099 108.880 108.800 0.298 0.000 2.459 60 G HA2 -0.300 3.660 3.960 0.001 0.000 0.217 60 G HA3 -0.300 3.660 3.960 0.001 0.000 0.217 60 G C 1.143 176.245 174.900 0.336 0.000 1.183 60 G CA 1.330 46.646 45.100 0.361 0.000 0.776 60 G HN 0.473 nan 8.290 nan 0.000 0.552 61 D N 0.986 121.534 120.400 0.246 0.000 2.123 61 D HA -0.079 4.562 4.640 0.001 0.000 0.196 61 D C 2.114 178.533 176.300 0.199 0.000 0.992 61 D CA 1.113 55.222 54.000 0.182 0.000 0.833 61 D CB -0.321 40.559 40.800 0.133 0.000 0.954 61 D HN 0.187 nan 8.370 nan 0.000 0.455 62 D N -0.297 120.242 120.400 0.231 0.000 2.117 62 D HA -0.143 4.498 4.640 0.001 0.000 0.197 62 D C 1.864 178.325 176.300 0.268 0.000 0.987 62 D CA 0.402 54.532 54.000 0.217 0.000 0.829 62 D CB -0.502 40.441 40.800 0.239 0.000 0.961 62 D HN 0.183 nan 8.370 nan 0.000 0.460 63 F N 2.041 122.138 119.950 0.246 0.000 2.069 63 F HA -0.245 4.282 4.527 0.001 0.000 0.298 63 F C 2.529 178.574 175.800 0.409 0.000 1.113 63 F CA 1.992 60.203 58.000 0.352 0.000 1.214 63 F CB -0.272 38.980 39.000 0.420 0.000 0.978 63 F HN -0.053 nan 8.300 nan 0.000 0.474 64 S N 0.077 116.021 115.700 0.407 0.000 2.423 64 S HA -0.132 4.338 4.470 0.001 0.000 0.231 64 S C 2.052 176.755 174.600 0.173 0.000 1.014 64 S CA 0.722 59.054 58.200 0.221 0.000 0.965 64 S CB -0.633 62.436 63.200 -0.219 0.000 0.785 64 S HN 0.412 nan 8.310 nan 0.000 0.495 65 R N 1.204 121.770 120.500 0.109 0.000 2.073 65 R HA -0.019 4.322 4.340 0.001 0.000 0.234 65 R C 2.647 178.932 176.300 -0.025 0.000 1.134 65 R CA 1.625 57.755 56.100 0.050 0.000 0.952 65 R CB -0.319 30.007 30.300 0.044 0.000 0.850 65 R HN 0.383 nan 8.270 nan 0.000 0.433 66 R N 0.286 120.714 120.500 -0.120 0.000 2.120 66 R HA -0.144 4.196 4.340 0.001 0.000 0.234 66 R C 0.378 176.318 176.300 -0.599 0.000 1.123 66 R CA 1.571 57.437 56.100 -0.390 0.000 0.975 66 R CB -0.158 29.831 30.300 -0.517 0.000 0.866 66 R HN 0.224 nan 8.270 nan 0.000 0.446 67 Y N -0.092 120.149 120.300 -0.098 0.000 2.736 67 Y HA 0.392 4.942 4.550 0.000 0.000 0.293 67 Y C 1.340 177.296 175.900 0.093 0.000 1.062 67 Y CA -0.671 57.372 58.100 -0.096 0.000 1.247 67 Y CB 0.070 38.331 38.460 -0.333 0.000 1.200 67 Y HN 0.012 nan 8.280 nan 0.000 0.552 68 R N 0.825 121.427 120.500 0.170 0.000 2.083 68 R HA -0.184 4.156 4.340 0.001 0.000 0.237 68 R C 2.407 178.807 176.300 0.166 0.000 1.137 68 R CA 1.813 58.024 56.100 0.185 0.000 0.951 68 R CB 0.055 30.408 30.300 0.089 0.000 0.851 68 R HN 0.389 nan 8.270 nan 0.000 0.434 69 R N 0.110 120.671 120.500 0.101 0.000 2.075 69 R HA -0.113 4.227 4.340 0.001 0.000 0.232 69 R C 1.271 177.613 176.300 0.070 0.000 1.126 69 R CA 1.890 58.035 56.100 0.074 0.000 0.963 69 R CB -0.119 30.206 30.300 0.042 0.000 0.858 69 R HN 0.265 nan 8.270 nan 0.000 0.435 70 D N -0.008 120.426 120.400 0.057 0.000 2.144 70 D HA -0.167 4.473 4.640 0.001 0.000 0.199 70 D C 1.656 177.922 176.300 -0.056 0.000 0.984 70 D CA 1.093 55.076 54.000 -0.029 0.000 0.834 70 D CB -0.250 40.496 40.800 -0.089 0.000 0.955 70 D HN 0.199 nan 8.370 nan 0.000 0.465 71 F N 1.469 121.460 119.950 0.069 0.000 2.186 71 F HA -0.050 4.478 4.527 0.000 0.000 0.299 71 F C 2.485 178.313 175.800 0.047 0.000 1.090 71 F CA 0.804 58.849 58.000 0.075 0.000 1.307 71 F CB -0.568 38.494 39.000 0.102 0.000 1.019 71 F HN -0.089 nan 8.300 nan 0.000 0.489 72 A N -0.291 122.655 122.820 0.210 0.000 1.933 72 A HA -0.199 4.121 4.320 0.001 0.000 0.218 72 A C 2.108 179.734 177.584 0.070 0.000 1.175 72 A CA 1.851 53.958 52.037 0.117 0.000 0.628 72 A CB -0.702 18.348 19.000 0.084 0.000 0.814 72 A HN 0.438 nan 8.150 nan 0.000 0.444 73 E N -1.026 119.203 120.200 0.048 0.000 2.107 73 E HA -0.124 4.227 4.350 0.001 0.000 0.191 73 E C 2.046 178.647 176.600 0.001 0.000 0.982 73 E CA 1.048 57.456 56.400 0.013 0.000 0.809 73 E CB -0.218 29.480 29.700 -0.004 0.000 0.756 73 E HN 0.722 nan 8.360 nan 0.000 0.459 74 M N 0.565 120.172 119.600 0.012 0.000 2.132 74 M HA -0.153 4.327 4.480 0.001 0.000 0.263 74 M C 2.060 178.380 176.300 0.035 0.000 1.065 74 M CA 1.385 56.696 55.300 0.018 0.000 1.122 74 M CB 0.064 32.680 32.600 0.026 0.000 1.365 74 M HN -0.016 nan 8.290 nan 0.000 0.411 75 S N 0.628 116.369 115.700 0.068 0.000 2.344 75 S HA -0.132 4.338 4.470 0.001 0.000 0.217 75 S C 1.344 175.930 174.600 -0.024 0.000 1.033 75 S CA 1.446 59.666 58.200 0.033 0.000 1.017 75 S CB -0.505 62.725 63.200 0.051 0.000 0.941 75 S HN 0.655 nan 8.310 nan 0.000 0.430 76 S N 0.748 116.439 115.700 -0.015 0.000 3.800 76 S HA 0.290 4.761 4.470 0.001 0.000 0.174 76 S C 0.704 175.251 174.600 -0.088 0.000 1.061 76 S CA 0.489 58.666 58.200 -0.039 0.000 0.993 76 S CB -1.169 62.025 63.200 -0.011 0.000 1.535 76 S HN 0.682 nan 8.310 nan 0.000 0.457 77 G N 1.807 110.495 108.800 -0.186 0.000 4.199 77 G HA2 -0.077 3.883 3.960 0.001 0.000 0.220 77 G HA3 -0.077 3.883 3.960 0.001 0.000 0.220 77 G C 0.352 174.999 174.900 -0.421 0.000 0.841 77 G CA 0.067 44.975 45.100 -0.321 0.000 0.973 77 G HN 0.522 nan 8.290 nan 0.000 0.743 78 L N 0.929 121.979 121.223 -0.287 0.000 2.341 78 L HA 0.370 4.710 4.340 0.001 0.000 0.214 78 L C 1.395 178.227 176.870 -0.063 0.000 1.115 78 L CA 1.270 56.039 54.840 -0.118 0.000 0.820 78 L CB -0.629 41.416 42.059 -0.022 0.000 0.944 78 L HN 0.446 nan 8.230 nan 0.000 0.452 79 H N -1.483 117.614 119.070 0.046 0.000 2.445 79 H HA -0.217 4.339 4.556 0.000 0.000 0.322 79 H C -0.083 175.278 175.328 0.055 0.000 1.053 79 H CA 0.340 56.416 56.048 0.046 0.000 1.109 79 H CB -1.504 28.285 29.762 0.046 0.000 1.546 79 H HN 0.157 nan 8.280 nan 0.000 0.397 80 L N 1.823 123.115 121.223 0.116 0.000 2.319 80 L HA 0.410 4.750 4.340 0.001 0.000 0.280 80 L C 0.649 177.562 176.870 0.072 0.000 1.099 80 L CA 0.654 55.546 54.840 0.087 0.000 0.828 80 L CB 0.913 42.994 42.059 0.036 0.000 1.150 80 L HN 0.426 nan 8.230 nan 0.000 0.442 81 T N 1.423 116.023 114.554 0.076 0.000 2.841 81 T HA 0.561 4.911 4.350 0.001 0.000 0.296 81 T C -2.340 172.334 174.700 -0.045 0.000 1.166 81 T CA -1.521 60.590 62.100 0.018 0.000 1.007 81 T CB 1.567 70.487 68.868 0.086 0.000 1.253 81 T HN 0.319 nan 8.240 nan 0.000 0.511 82 P HA 0.096 nan 4.420 nan 0.000 0.225 82 P C 0.679 177.841 177.300 -0.231 0.000 1.148 82 P CA 0.699 63.649 63.100 -0.250 0.000 0.779 82 P CB -0.201 31.259 31.700 -0.400 0.000 0.780 83 F N -0.907 119.084 119.950 0.068 0.000 2.512 83 F HA 0.015 4.542 4.527 0.000 0.000 0.296 83 F C 2.094 177.928 175.800 0.056 0.000 1.110 83 F CA 1.370 59.404 58.000 0.056 0.000 1.446 83 F CB -1.546 37.477 39.000 0.039 0.000 1.092 83 F HN -0.007 nan 8.300 nan 0.000 0.554 84 T N -3.658 111.022 114.554 0.210 0.000 3.001 84 T HA 0.403 4.754 4.350 0.001 0.000 0.251 84 T C 2.031 176.807 174.700 0.127 0.000 1.040 84 T CA 0.498 62.690 62.100 0.153 0.000 0.985 84 T CB -0.221 68.737 68.868 0.149 0.000 1.011 84 T HN 0.059 nan 8.240 nan 0.000 0.509 85 A N 2.562 125.475 122.820 0.156 0.000 1.865 85 A HA -0.074 4.246 4.320 0.001 0.000 0.217 85 A C 2.491 180.158 177.584 0.138 0.000 1.191 85 A CA 1.817 53.998 52.037 0.240 0.000 0.623 85 A CB -0.836 18.383 19.000 0.365 0.000 0.826 85 A HN 0.486 nan 8.150 nan 0.000 0.444 86 R N -0.877 119.532 120.500 -0.151 0.000 2.083 86 R HA -0.139 4.201 4.340 0.001 0.000 0.237 86 R C 2.294 178.408 176.300 -0.310 0.000 1.137 86 R CA 1.706 57.349 56.100 -0.762 0.000 0.951 86 R CB -0.707 29.188 30.300 -0.676 0.000 0.851 86 R HN 0.507 nan 8.270 nan 0.000 0.434 87 G N -0.034 108.701 108.800 -0.109 0.000 2.418 87 G HA2 -0.310 3.651 3.960 0.001 0.000 0.217 87 G HA3 -0.310 3.651 3.960 0.001 0.000 0.217 87 G C 1.473 176.377 174.900 0.007 0.000 1.158 87 G CA 0.797 45.873 45.100 -0.040 0.000 0.771 87 G HN 0.258 nan 8.290 nan 0.000 0.545 88 R N -0.251 120.293 120.500 0.074 0.000 2.073 88 R HA -0.026 4.314 4.340 0.001 0.000 0.234 88 R C 2.148 178.560 176.300 0.185 0.000 1.134 88 R CA 1.364 57.546 56.100 0.137 0.000 0.952 88 R CB -0.843 29.584 30.300 0.211 0.000 0.850 88 R HN 0.321 nan 8.270 nan 0.000 0.433 89 F N 0.580 120.591 119.950 0.102 0.000 2.046 89 F HA -0.162 4.365 4.527 0.000 0.000 0.297 89 F C 2.091 177.880 175.800 -0.018 0.000 1.123 89 F CA 1.983 60.084 58.000 0.168 0.000 1.199 89 F CB -0.800 38.253 39.000 0.088 0.000 0.972 89 F HN 0.150 nan 8.300 nan 0.000 0.474 90 A N -0.753 122.079 122.820 0.020 0.000 1.883 90 A HA -0.258 4.062 4.320 0.001 0.000 0.217 90 A C 2.248 179.728 177.584 -0.173 0.000 1.186 90 A CA 2.638 54.624 52.037 -0.084 0.000 0.624 90 A CB -1.655 17.311 19.000 -0.057 0.000 0.822 90 A HN 0.552 nan 8.150 nan 0.000 0.444 91 T N -1.701 112.769 114.554 -0.141 0.000 2.812 91 T HA -0.091 4.259 4.350 0.001 0.000 0.264 91 T C 1.753 176.300 174.700 -0.255 0.000 1.042 91 T CA 1.816 63.821 62.100 -0.159 0.000 1.140 91 T CB -0.565 68.241 68.868 -0.103 0.000 0.870 91 T HN 0.087 nan 8.240 nan 0.000 0.445 92 V N 1.444 121.150 119.914 -0.347 0.000 2.287 92 V HA -0.121 3.999 4.120 0.001 0.000 0.248 92 V C 2.923 178.650 176.094 -0.611 0.000 1.053 92 V CA 1.815 63.772 62.300 -0.571 0.000 1.027 92 V CB -0.719 30.491 31.823 -1.022 0.000 0.646 92 V HN 0.430 nan 8.190 nan 0.000 0.447 93 V N -0.197 119.330 119.914 -0.645 0.000 2.307 93 V HA -0.246 3.874 4.120 0.001 0.000 0.245 93 V C 2.570 178.434 176.094 -0.384 0.000 1.045 93 V CA 2.150 64.077 62.300 -0.622 0.000 1.024 93 V CB -0.647 30.621 31.823 -0.924 0.000 0.651 93 V HN 0.629 nan 8.190 nan 0.000 0.449 94 E N 0.514 120.537 120.200 -0.295 0.000 2.070 94 E HA -0.302 4.048 4.350 0.001 0.000 0.197 94 E C 2.127 178.633 176.600 -0.158 0.000 1.004 94 E CA 2.187 58.494 56.400 -0.154 0.000 0.805 94 E CB -0.073 29.556 29.700 -0.118 0.000 0.744 94 E HN 0.771 nan 8.360 nan 0.000 0.451 95 E N 0.440 120.505 120.200 -0.224 0.000 2.051 95 E HA -0.204 4.146 4.350 0.001 0.000 0.192 95 E C 2.253 178.692 176.600 -0.269 0.000 0.991 95 E CA 1.034 57.302 56.400 -0.220 0.000 0.799 95 E CB -0.286 29.272 29.700 -0.238 0.000 0.748 95 E HN 0.160 nan 8.360 nan 0.000 0.449 96 L N 0.284 121.264 121.223 -0.406 0.000 2.013 96 L HA -0.180 4.160 4.340 0.001 0.000 0.212 96 L C 1.506 177.996 176.870 -0.633 0.000 1.073 96 L CA 1.810 56.297 54.840 -0.589 0.000 0.753 96 L CB -0.289 41.265 42.059 -0.842 0.000 0.890 96 L HN 0.063 nan 8.230 nan 0.000 0.432 97 F N -1.460 118.376 119.950 -0.190 0.000 2.641 97 F HA 0.247 4.775 4.527 0.001 0.000 0.302 97 F C 2.178 177.898 175.800 -0.133 0.000 1.098 97 F CA -0.183 57.716 58.000 -0.169 0.000 1.318 97 F CB -0.210 38.701 39.000 -0.148 0.000 1.035 97 F HN -0.020 nan 8.300 nan 0.000 0.551 98 R N 0.859 121.350 120.500 -0.015 0.000 2.096 98 R HA -0.164 4.177 4.340 0.001 0.000 0.240 98 R C 0.630 176.920 176.300 -0.016 0.000 1.139 98 R CA 1.848 57.934 56.100 -0.024 0.000 0.952 98 R CB -0.153 30.111 30.300 -0.060 0.000 0.854 98 R HN 0.131 nan 8.270 nan 0.000 0.436 99 D N -0.123 120.260 120.400 -0.029 0.000 2.352 99 D HA 0.190 4.830 4.640 0.001 0.000 0.236 99 D C 0.469 176.763 176.300 -0.009 0.000 1.148 99 D CA 0.921 54.909 54.000 -0.020 0.000 0.844 99 D CB 0.403 41.185 40.800 -0.029 0.000 0.933 99 D HN 0.521 nan 8.370 nan 0.000 0.507 100 G N -0.702 108.098 108.800 0.001 0.000 2.631 100 G HA2 -0.158 3.802 3.960 0.001 0.000 0.504 100 G HA3 -0.158 3.802 3.960 0.001 0.000 0.504 100 G C -0.701 174.171 174.900 -0.048 0.000 1.306 100 G CA -0.702 44.383 45.100 -0.025 0.000 0.897 100 G HN 0.110 nan 8.290 nan 0.000 0.520 101 V N 1.435 121.182 119.914 -0.278 0.000 2.630 101 V HA 0.822 4.942 4.120 0.001 0.000 0.305 101 V C 0.201 175.870 176.094 -0.709 0.000 1.046 101 V CA -0.014 61.900 62.300 -0.644 0.000 0.934 101 V CB 1.692 32.599 31.823 -1.527 0.000 1.003 101 V HN 1.503 nan 8.190 nan 0.000 0.451 102 N N 0.792 119.138 118.700 -0.589 0.000 2.708 102 N HA 0.316 5.056 4.740 0.001 0.000 0.257 102 N C -0.167 175.210 175.510 -0.222 0.000 1.373 102 N CA -1.022 51.831 53.050 -0.329 0.000 0.843 102 N CB 0.727 39.259 38.487 0.075 0.000 1.503 102 N HN 0.464 nan 8.380 nan 0.000 0.504 103 W N -0.193 121.239 121.300 0.219 0.000 2.342 103 W HA 0.024 4.684 4.660 0.000 0.000 0.297 103 W C 2.216 178.922 176.519 0.310 0.000 1.213 103 W CA 1.100 58.647 57.345 0.336 0.000 1.251 103 W CB -0.237 29.582 29.460 0.597 0.000 1.136 103 W HN 0.831 nan 8.180 nan 0.000 0.526 104 G N 0.211 109.325 108.800 0.523 0.000 2.422 104 G HA2 -0.229 3.731 3.960 0.001 0.000 0.218 104 G HA3 -0.229 3.731 3.960 0.001 0.000 0.218 104 G C 1.511 176.531 174.900 0.200 0.000 1.146 104 G CA 0.740 46.088 45.100 0.414 0.000 0.769 104 G HN 0.217 nan 8.290 nan 0.000 0.547 105 R N -0.411 120.158 120.500 0.115 0.000 2.119 105 R HA 0.201 4.541 4.340 0.001 0.000 0.222 105 R C 2.511 178.849 176.300 0.064 0.000 1.088 105 R CA 0.461 56.531 56.100 -0.050 0.000 0.984 105 R CB -0.240 29.968 30.300 -0.152 0.000 0.884 105 R HN 0.367 nan 8.270 nan 0.000 0.447 106 I N 0.343 121.066 120.570 0.255 0.000 2.226 106 I HA -0.256 3.914 4.170 0.001 0.000 0.245 106 I C 2.168 178.568 176.117 0.472 0.000 1.100 106 I CA 1.073 62.615 61.300 0.403 0.000 1.374 106 I CB -0.196 37.974 38.000 0.283 0.000 1.057 106 I HN -0.049 nan 8.210 nan 0.000 0.413 107 V N 1.103 121.196 119.914 0.297 0.000 2.287 107 V HA -0.338 3.783 4.120 0.001 0.000 0.248 107 V C 2.733 178.752 176.094 -0.125 0.000 1.053 107 V CA 2.131 64.511 62.300 0.134 0.000 1.027 107 V CB -1.082 30.812 31.823 0.118 0.000 0.646 107 V HN 0.517 nan 8.190 nan 0.000 0.447 108 A N -0.471 122.105 122.820 -0.408 0.000 1.902 108 A HA -0.243 4.077 4.320 0.001 0.000 0.217 108 A C 2.107 179.666 177.584 -0.043 0.000 1.181 108 A CA 1.999 53.704 52.037 -0.554 0.000 0.623 108 A CB -0.743 17.987 19.000 -0.450 0.000 0.818 108 A HN 0.540 nan 8.150 nan 0.000 0.443 109 F N -0.218 119.664 119.950 -0.114 0.000 2.065 109 F HA -0.230 4.298 4.527 0.001 0.000 0.298 109 F C 1.923 177.738 175.800 0.026 0.000 1.112 109 F CA 2.015 59.995 58.000 -0.033 0.000 1.212 109 F CB -0.552 38.493 39.000 0.075 0.000 0.975 109 F HN 0.221 nan 8.300 nan 0.000 0.476 110 F N 0.797 120.736 119.950 -0.019 0.000 2.102 110 F HA -0.176 4.352 4.527 0.000 0.000 0.298 110 F C 2.559 178.241 175.800 -0.198 0.000 1.105 110 F CA 1.660 59.462 58.000 -0.331 0.000 1.239 110 F CB -0.657 38.002 39.000 -0.569 0.000 0.991 110 F HN -0.060 nan 8.300 nan 0.000 0.474 111 E N -0.233 120.075 120.200 0.180 0.000 2.085 111 E HA -0.252 4.099 4.350 0.001 0.000 0.194 111 E C 2.092 178.869 176.600 0.295 0.000 0.994 111 E CA 1.192 57.769 56.400 0.294 0.000 0.801 111 E CB -0.803 29.120 29.700 0.371 0.000 0.743 111 E HN 0.407 nan 8.360 nan 0.000 0.453 112 F N 0.981 121.011 119.950 0.133 0.000 2.113 112 F HA -0.058 4.469 4.527 0.000 0.000 0.297 112 F C 2.207 178.033 175.800 0.042 0.000 1.103 112 F CA 1.860 59.924 58.000 0.107 0.000 1.248 112 F CB -0.676 38.308 39.000 -0.026 0.000 0.999 112 F HN 0.016 nan 8.300 nan 0.000 0.475 113 G N -0.342 108.347 108.800 -0.186 0.000 2.440 113 G HA2 -0.217 3.744 3.960 0.001 0.000 0.218 113 G HA3 -0.217 3.744 3.960 0.001 0.000 0.218 113 G C 1.938 176.742 174.900 -0.159 0.000 1.154 113 G CA 0.716 45.680 45.100 -0.226 0.000 0.767 113 G HN 0.637 nan 8.290 nan 0.000 0.552 114 G N 0.357 109.173 108.800 0.026 0.000 2.418 114 G HA2 -0.144 3.816 3.960 0.001 0.000 0.217 114 G HA3 -0.144 3.816 3.960 0.001 0.000 0.217 114 G C 1.779 176.626 174.900 -0.089 0.000 1.158 114 G CA 1.156 46.294 45.100 0.062 0.000 0.771 114 G HN 0.319 nan 8.290 nan 0.000 0.545 115 V N 1.017 120.874 119.914 -0.095 0.000 2.343 115 V HA -0.222 3.899 4.120 0.001 0.000 0.247 115 V C 2.918 178.897 176.094 -0.192 0.000 1.051 115 V CA 2.054 64.289 62.300 -0.109 0.000 1.036 115 V CB -0.386 31.462 31.823 0.040 0.000 0.654 115 V HN 0.374 nan 8.190 nan 0.000 0.451 116 M N -1.212 118.187 119.600 -0.335 0.000 2.108 116 M HA -0.239 4.241 4.480 0.001 0.000 0.261 116 M C 2.399 178.554 176.300 -0.242 0.000 1.066 116 M CA 1.959 57.075 55.300 -0.306 0.000 1.107 116 M CB -0.704 31.665 32.600 -0.385 0.000 1.356 116 M HN 0.447 nan 8.290 nan 0.000 0.406 117 C N -0.547 118.593 119.300 -0.266 0.000 2.446 117 C HA -0.092 4.369 4.460 0.001 0.000 0.277 117 C C 2.804 177.606 174.990 -0.313 0.000 1.275 117 C CA 0.547 59.370 59.018 -0.324 0.000 1.727 117 C CB -0.781 26.737 27.740 -0.371 0.000 2.010 117 C HN 0.371 nan 8.230 nan 0.000 0.486 118 V N 0.805 120.568 119.914 -0.252 0.000 2.358 118 V HA -0.161 3.960 4.120 0.001 0.000 0.246 118 V C 2.569 178.548 176.094 -0.192 0.000 1.047 118 V CA 1.819 63.985 62.300 -0.224 0.000 1.035 118 V CB -0.593 31.127 31.823 -0.172 0.000 0.658 118 V HN 0.508 nan 8.190 nan 0.000 0.452 119 E N 0.052 120.157 120.200 -0.157 0.000 2.106 119 E HA -0.135 4.216 4.350 0.001 0.000 0.192 119 E C 2.479 178.997 176.600 -0.136 0.000 0.984 119 E CA 1.343 57.671 56.400 -0.121 0.000 0.806 119 E CB -0.350 29.298 29.700 -0.087 0.000 0.750 119 E HN 0.550 nan 8.360 nan 0.000 0.458 120 S N 0.603 116.199 115.700 -0.173 0.000 2.365 120 S HA -0.139 4.332 4.470 0.001 0.000 0.225 120 S C 2.217 176.683 174.600 -0.225 0.000 1.039 120 S CA 1.200 59.287 58.200 -0.189 0.000 1.033 120 S CB -0.273 62.786 63.200 -0.235 0.000 0.887 120 S HN 0.067 nan 8.310 nan 0.000 0.447 121 V N 2.631 122.362 119.914 -0.306 0.000 2.358 121 V HA -0.120 4.000 4.120 0.001 0.000 0.246 121 V C 1.992 177.956 176.094 -0.217 0.000 1.047 121 V CA 1.492 63.571 62.300 -0.370 0.000 1.035 121 V CB -0.736 30.748 31.823 -0.565 0.000 0.658 121 V HN 0.403 nan 8.190 nan 0.000 0.452 122 N N 0.340 118.940 118.700 -0.168 0.000 2.289 122 N HA -0.109 4.631 4.740 0.001 0.000 0.184 122 N C 1.751 177.215 175.510 -0.077 0.000 1.016 122 N CA 1.044 54.031 53.050 -0.105 0.000 0.872 122 N CB -0.273 38.162 38.487 -0.088 0.000 0.973 122 N HN 0.448 nan 8.380 nan 0.000 0.433 123 R N 0.743 121.194 120.500 -0.083 0.000 2.359 123 R HA 0.154 4.494 4.340 0.001 0.000 0.231 123 R C -0.377 175.891 176.300 -0.054 0.000 0.913 123 R CA -0.001 56.066 56.100 -0.055 0.000 1.075 123 R CB 0.204 30.477 30.300 -0.045 0.000 1.087 123 R HN 0.202 nan 8.270 nan 0.000 0.515 124 E N -0.373 119.784 120.200 -0.071 0.000 2.553 124 E HA -0.239 4.111 4.350 0.001 0.000 0.264 124 E C -0.333 176.230 176.600 -0.061 0.000 1.068 124 E CA 0.623 56.990 56.400 -0.055 0.000 0.774 124 E CB -1.205 28.480 29.700 -0.026 0.000 1.349 124 E HN 0.376 nan 8.360 nan 0.000 0.404 125 M N 0.028 119.571 119.600 -0.095 0.000 2.876 125 M HA 0.074 4.554 4.480 0.001 0.000 0.367 125 M C 1.578 177.796 176.300 -0.137 0.000 1.242 125 M CA 0.237 55.476 55.300 -0.101 0.000 0.889 125 M CB 0.619 33.159 32.600 -0.101 0.000 1.353 125 M HN 0.206 nan 8.290 nan 0.000 0.511 126 S N -0.046 115.568 115.700 -0.145 0.000 2.447 126 S HA 0.036 4.507 4.470 0.001 0.000 0.233 126 S C -1.016 173.503 174.600 -0.135 0.000 1.006 126 S CA 0.487 58.549 58.200 -0.231 0.000 0.957 126 S CB -1.094 61.914 63.200 -0.319 0.000 0.773 126 S HN 0.260 nan 8.310 nan 0.000 0.507 127 P HA -0.026 nan 4.420 nan 0.000 0.219 127 P C 1.294 178.526 177.300 -0.113 0.000 1.146 127 P CA 0.803 63.880 63.100 -0.038 0.000 0.808 127 P CB -0.256 31.428 31.700 -0.026 0.000 0.779 128 L N -1.511 119.613 121.223 -0.165 0.000 2.261 128 L HA -0.142 4.198 4.340 0.001 0.000 0.216 128 L C 2.248 178.910 176.870 -0.347 0.000 1.114 128 L CA 0.886 55.584 54.840 -0.235 0.000 0.777 128 L CB -0.986 40.961 42.059 -0.186 0.000 0.910 128 L HN -0.102 nan 8.230 nan 0.000 0.440 129 V N 0.039 119.745 119.914 -0.346 0.000 2.282 129 V HA -0.346 3.774 4.120 0.001 0.000 0.249 129 V C 2.172 178.026 176.094 -0.399 0.000 1.057 129 V CA 2.112 64.121 62.300 -0.484 0.000 1.032 129 V CB -0.503 30.906 31.823 -0.689 0.000 0.645 129 V HN 0.482 nan 8.190 nan 0.000 0.447 130 D N -0.009 120.292 120.400 -0.165 0.000 2.117 130 D HA -0.142 4.498 4.640 0.001 0.000 0.197 130 D C 2.081 178.215 176.300 -0.277 0.000 0.987 130 D CA 1.257 55.245 54.000 -0.020 0.000 0.829 130 D CB -0.486 40.348 40.800 0.056 0.000 0.961 130 D HN 0.484 nan 8.370 nan 0.000 0.460 131 N N 0.698 119.102 118.700 -0.493 0.000 2.084 131 N HA -0.106 4.634 4.740 0.001 0.000 0.190 131 N C 2.219 176.800 175.510 -1.548 0.000 1.030 131 N CA 0.668 53.132 53.050 -0.976 0.000 0.849 131 N CB -0.154 37.731 38.487 -1.003 0.000 1.012 131 N HN 0.273 nan 8.380 nan 0.000 0.423 132 I N 1.548 121.405 120.570 -1.189 0.000 2.179 132 I HA -0.220 3.951 4.170 0.001 0.000 0.242 132 I C 2.533 178.333 176.117 -0.529 0.000 1.088 132 I CA 0.980 61.748 61.300 -0.885 0.000 1.357 132 I CB -0.347 37.350 38.000 -0.505 0.000 1.051 132 I HN 0.056 nan 8.210 nan 0.000 0.409 133 A N 0.743 123.351 122.820 -0.354 0.000 1.902 133 A HA -0.222 4.098 4.320 0.001 0.000 0.217 133 A C 2.276 179.823 177.584 -0.062 0.000 1.181 133 A CA 1.684 53.657 52.037 -0.106 0.000 0.623 133 A CB -0.835 18.227 19.000 0.104 0.000 0.818 133 A HN 0.413 nan 8.150 nan 0.000 0.443 134 L N -0.927 120.200 121.223 -0.161 0.000 2.012 134 L HA -0.155 4.186 4.340 0.001 0.000 0.210 134 L C 2.292 179.174 176.870 0.021 0.000 1.073 134 L CA 2.017 56.809 54.840 -0.080 0.000 0.748 134 L CB -0.693 41.282 42.059 -0.140 0.000 0.891 134 L HN 0.591 nan 8.230 nan 0.000 0.431 135 W N -0.440 120.761 121.300 -0.166 0.000 2.363 135 W HA -0.145 4.515 4.660 0.000 0.000 0.296 135 W C 2.461 178.938 176.519 -0.070 0.000 1.212 135 W CA 1.016 58.200 57.345 -0.268 0.000 1.260 135 W CB -1.201 27.728 29.460 -0.885 0.000 1.131 135 W HN 0.287 nan 8.180 nan 0.000 0.530 136 M N -0.245 119.425 119.600 0.117 0.000 2.099 136 M HA -0.148 4.332 4.480 0.001 0.000 0.262 136 M C 2.044 178.625 176.300 0.468 0.000 1.067 136 M CA 2.104 57.645 55.300 0.403 0.000 1.124 136 M CB -1.065 31.568 32.600 0.055 0.000 1.353 136 M HN -0.210 nan 8.290 nan 0.000 0.410 137 T N 0.335 115.064 114.554 0.291 0.000 2.684 137 T HA -0.167 4.183 4.350 0.001 0.000 0.267 137 T C 1.579 176.442 174.700 0.272 0.000 1.036 137 T CA 1.586 63.849 62.100 0.272 0.000 1.148 137 T CB -0.358 68.628 68.868 0.197 0.000 0.863 137 T HN 0.451 nan 8.240 nan 0.000 0.436 138 E N -0.075 120.290 120.200 0.274 0.000 2.049 138 E HA -0.190 4.160 4.350 0.001 0.000 0.198 138 E C 1.991 178.777 176.600 0.309 0.000 1.007 138 E CA 1.435 57.993 56.400 0.264 0.000 0.809 138 E CB -0.322 29.551 29.700 0.287 0.000 0.749 138 E HN 0.544 nan 8.360 nan 0.000 0.450 139 Y N 1.197 121.701 120.300 0.340 0.000 2.165 139 Y HA -0.215 4.335 4.550 0.001 0.000 0.286 139 Y C 2.054 178.038 175.900 0.140 0.000 1.155 139 Y CA 1.336 59.635 58.100 0.332 0.000 1.164 139 Y CB -0.097 38.631 38.460 0.446 0.000 0.978 139 Y HN -0.030 nan 8.280 nan 0.000 0.513 140 L N -0.161 121.206 121.223 0.241 0.000 2.046 140 L HA -0.271 4.069 4.340 0.001 0.000 0.208 140 L C 2.008 178.925 176.870 0.079 0.000 1.077 140 L CA 2.026 56.933 54.840 0.111 0.000 0.747 140 L CB -0.542 41.691 42.059 0.290 0.000 0.896 140 L HN 0.304 nan 8.230 nan 0.000 0.432 141 N N -0.920 117.841 118.700 0.102 0.000 2.250 141 N HA -0.092 4.648 4.740 0.001 0.000 0.181 141 N C 1.877 177.341 175.510 -0.076 0.000 1.017 141 N CA 0.630 53.705 53.050 0.042 0.000 0.866 141 N CB 0.130 38.645 38.487 0.047 0.000 0.985 141 N HN 0.234 nan 8.380 nan 0.000 0.429 142 R N -0.652 119.767 120.500 -0.134 0.000 2.112 142 R HA 0.074 4.414 4.340 0.001 0.000 0.216 142 R C 0.944 176.887 176.300 -0.595 0.000 1.080 142 R CA 0.952 56.851 56.100 -0.336 0.000 0.996 142 R CB 0.111 30.207 30.300 -0.340 0.000 0.902 142 R HN 0.348 nan 8.270 nan 0.000 0.449 143 H N -1.321 117.488 119.070 -0.435 0.000 3.017 143 H HA 0.226 4.782 4.556 0.001 0.000 0.255 143 H C 1.198 176.195 175.328 -0.553 0.000 0.990 143 H CA 0.230 55.916 56.048 -0.604 0.000 1.205 143 H CB 0.726 29.803 29.762 -1.142 0.000 1.460 143 H HN -0.049 nan 8.280 nan 0.000 0.478 144 L N 0.120 121.112 121.223 -0.385 0.000 2.616 144 L HA 0.044 4.385 4.340 0.001 0.000 0.229 144 L C 2.151 178.952 176.870 -0.115 0.000 1.110 144 L CA 0.198 54.844 54.840 -0.323 0.000 0.884 144 L CB -0.030 41.786 42.059 -0.403 0.000 1.115 144 L HN 0.469 nan 8.230 nan 0.000 0.481 145 H N 0.382 119.370 119.070 -0.137 0.000 2.387 145 H HA -0.132 4.425 4.556 0.000 0.000 0.299 145 H C 1.685 176.974 175.328 -0.065 0.000 1.090 145 H CA 1.942 57.950 56.048 -0.066 0.000 1.332 145 H CB 0.485 30.217 29.762 -0.050 0.000 1.386 145 H HN 0.174 nan 8.280 nan 0.000 0.516 146 T N -0.095 114.403 114.554 -0.093 0.000 2.857 146 T HA -0.134 4.217 4.350 0.001 0.000 0.266 146 T C 1.564 176.164 174.700 -0.166 0.000 1.048 146 T CA 1.135 63.155 62.100 -0.134 0.000 1.139 146 T CB -0.374 68.472 68.868 -0.037 0.000 0.874 146 T HN 0.508 nan 8.240 nan 0.000 0.455 147 W N 1.530 122.649 121.300 -0.302 0.000 2.407 147 W HA 0.056 4.716 4.660 0.001 0.000 0.305 147 W C 1.737 178.001 176.519 -0.425 0.000 1.196 147 W CA 0.658 57.799 57.345 -0.340 0.000 1.311 147 W CB -0.325 28.905 29.460 -0.382 0.000 1.135 147 W HN 0.120 nan 8.180 nan 0.000 0.514 148 I N 0.545 121.041 120.570 -0.124 0.000 2.163 148 I HA -0.402 3.769 4.170 0.001 0.000 0.243 148 I C 2.665 178.560 176.117 -0.370 0.000 1.085 148 I CA 2.056 63.160 61.300 -0.327 0.000 1.347 148 I CB -0.929 36.889 38.000 -0.303 0.000 1.044 148 I HN 0.181 nan 8.210 nan 0.000 0.408 149 Q N 0.907 120.479 119.800 -0.379 0.000 2.050 149 Q HA -0.255 4.085 4.340 0.001 0.000 0.202 149 Q C 1.565 177.398 176.000 -0.279 0.000 0.980 149 Q CA 1.989 57.594 55.803 -0.329 0.000 0.840 149 Q CB 0.016 28.489 28.738 -0.441 0.000 0.898 149 Q HN 0.434 nan 8.270 nan 0.000 0.424 150 D N 0.246 120.444 120.400 -0.338 0.000 2.310 150 D HA -0.085 4.556 4.640 0.001 0.000 0.212 150 D C 0.945 177.009 176.300 -0.394 0.000 0.965 150 D CA 0.573 54.377 54.000 -0.326 0.000 0.879 150 D CB -0.235 40.366 40.800 -0.332 0.000 0.921 150 D HN 0.296 nan 8.370 nan 0.000 0.510 151 N N -0.178 118.202 118.700 -0.535 0.000 2.398 151 N HA 0.031 4.771 4.740 0.001 0.000 0.188 151 N C 1.090 176.510 175.510 -0.149 0.000 1.122 151 N CA 0.655 53.430 53.050 -0.459 0.000 0.866 151 N CB 0.975 38.966 38.487 -0.826 0.000 0.970 151 N HN 0.208 nan 8.380 nan 0.000 0.462 152 G N 0.290 109.011 108.800 -0.131 0.000 2.157 152 G HA2 -0.186 3.775 3.960 0.001 0.000 0.239 152 G HA3 -0.186 3.775 3.960 0.001 0.000 0.239 152 G C 0.500 175.393 174.900 -0.012 0.000 0.982 152 G CA 0.281 45.356 45.100 -0.042 0.000 0.650 152 G HN 0.727 nan 8.290 nan 0.000 0.527 153 G N -1.949 106.822 108.800 -0.048 0.000 2.760 153 G HA2 -0.093 3.867 3.960 0.001 0.000 0.246 153 G HA3 -0.093 3.867 3.960 0.001 0.000 0.246 153 G C 0.629 175.462 174.900 -0.112 0.000 1.359 153 G CA 0.453 45.502 45.100 -0.085 0.000 0.861 153 G HN 1.007 nan 8.290 nan 0.000 0.541 154 W N -0.177 120.956 121.300 -0.278 0.000 2.364 154 W HA 0.022 4.682 4.660 0.000 0.000 0.281 154 W C 2.315 178.637 176.519 -0.328 0.000 1.219 154 W CA 1.172 58.232 57.345 -0.474 0.000 1.220 154 W CB -0.080 28.760 29.460 -1.033 0.000 1.127 154 W HN 0.595 nan 8.180 nan 0.000 0.556 155 D N 0.042 120.427 120.400 -0.025 0.000 2.158 155 D HA -0.207 4.433 4.640 0.001 0.000 0.197 155 D C 2.204 178.525 176.300 0.036 0.000 0.995 155 D CA 1.906 55.974 54.000 0.113 0.000 0.846 155 D CB -0.804 40.086 40.800 0.150 0.000 0.941 155 D HN 0.163 nan 8.370 nan 0.000 0.456 156 A N 0.124 122.947 122.820 0.005 0.000 1.930 156 A HA -0.149 4.171 4.320 0.001 0.000 0.217 156 A C 2.085 179.538 177.584 -0.217 0.000 1.175 156 A CA 0.894 52.919 52.037 -0.021 0.000 0.627 156 A CB -0.876 18.199 19.000 0.125 0.000 0.815 156 A HN 0.257 nan 8.150 nan 0.000 0.443 157 F N 0.817 120.367 119.950 -0.668 0.000 2.102 157 F HA -0.150 4.377 4.527 0.000 0.000 0.298 157 F C 2.229 177.870 175.800 -0.266 0.000 1.105 157 F CA 1.923 59.375 58.000 -0.913 0.000 1.239 157 F CB -0.456 37.887 39.000 -1.096 0.000 0.991 157 F HN 0.022 nan 8.300 nan 0.000 0.474 158 V N 0.769 120.633 119.914 -0.082 0.000 2.282 158 V HA -0.372 3.748 4.120 0.001 0.000 0.249 158 V C 2.443 178.474 176.094 -0.106 0.000 1.057 158 V CA 2.441 64.703 62.300 -0.063 0.000 1.032 158 V CB -0.883 30.990 31.823 0.083 0.000 0.645 158 V HN 0.513 nan 8.190 nan 0.000 0.447 159 E N -0.309 119.841 120.200 -0.083 0.000 2.072 159 E HA -0.202 4.148 4.350 0.001 0.000 0.191 159 E C 2.320 178.853 176.600 -0.112 0.000 0.985 159 E CA 1.235 57.593 56.400 -0.069 0.000 0.801 159 E CB -0.139 29.539 29.700 -0.036 0.000 0.750 159 E HN 0.547 nan 8.360 nan 0.000 0.452 160 L N -0.180 120.945 121.223 -0.163 0.000 2.046 160 L HA -0.175 4.165 4.340 0.001 0.000 0.208 160 L C 1.430 178.112 176.870 -0.314 0.000 1.077 160 L CA 1.271 55.988 54.840 -0.206 0.000 0.747 160 L CB -0.072 41.864 42.059 -0.204 0.000 0.896 160 L HN 0.308 nan 8.230 nan 0.000 0.432 161 Y N -1.107 118.938 120.300 -0.424 0.000 2.493 161 Y HA 0.146 4.697 4.550 0.000 0.000 0.275 161 Y C 1.938 177.693 175.900 -0.241 0.000 1.183 161 Y CA 0.211 58.083 58.100 -0.381 0.000 1.258 161 Y CB -0.085 37.966 38.460 -0.683 0.000 1.108 161 Y HN 0.048 nan 8.280 nan 0.000 0.521 162 G N 1.428 110.173 108.800 -0.091 0.000 2.402 162 G HA2 -0.167 3.793 3.960 0.001 0.000 0.216 162 G HA3 -0.167 3.793 3.960 0.001 0.000 0.216 162 G C -0.323 174.550 174.900 -0.045 0.000 1.162 162 G CA 0.475 45.544 45.100 -0.053 0.000 0.777 162 G HN 0.244 nan 8.290 nan 0.000 0.539 163 P HA -0.049 nan 4.420 nan 0.000 0.225 163 P C 1.473 178.750 177.300 -0.039 0.000 1.148 163 P CA 1.659 64.728 63.100 -0.053 0.000 0.779 163 P CB -0.025 31.633 31.700 -0.070 0.000 0.780 164 S N -3.259 112.419 115.700 -0.037 0.000 2.572 164 S HA 0.258 4.728 4.470 0.001 0.000 0.228 164 S C 0.834 175.449 174.600 0.025 0.000 0.963 164 S CA -0.404 57.796 58.200 0.000 0.000 0.939 164 S CB -0.298 62.910 63.200 0.014 0.000 0.804 164 S HN -0.105 nan 8.310 nan 0.000 0.480 165 M N 0.000 119.607 119.600 0.012 0.000 2.572 165 M HA 0.000 4.480 4.480 0.001 0.000 0.227 165 M CA 0.000 55.310 55.300 0.017 0.000 0.988 165 M CB 0.000 32.607 32.600 0.012 0.000 1.302 165 M HN 0.000 nan 8.290 nan 0.000 0.411