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 1uv0_1_A DATA FIRST_RESID 10 DATA SEQUENCE ARIRcPKGSK AYGSHcYALF LSPKSWTDAD LAcQKRPSGN LVSVLSGAEG DATA SEQUENCE SFVSSLVKSI GNSYSYVWIG LHDPTQGTEX XGEGWEWSSS DVMNYFAWER DATA SEQUENCE NPSTISSPGH cASLSRSTAF LRWKDYNcNV RLPYVcKFTD 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 10 A HA 0.000 nan 4.320 nan 0.000 0.244 10 A C 0.000 177.546 177.584 -0.063 0.000 1.274 10 A CA 0.000 52.004 52.037 -0.054 0.000 0.836 10 A CB 0.000 18.975 19.000 -0.041 0.000 0.831 11 R N -0.187 120.278 120.500 -0.057 0.000 2.568 11 R HA 0.476 4.682 4.340 -0.225 0.000 0.288 11 R C -0.384 175.874 176.300 -0.070 0.000 1.077 11 R CA 0.113 56.176 56.100 -0.062 0.000 1.102 11 R CB 0.356 30.628 30.300 -0.048 0.000 1.278 11 R HN 0.810 nan 8.270 nan 0.000 0.560 12 I N 1.766 122.288 120.570 -0.079 0.000 8.141 12 I HA -0.315 3.721 4.170 -0.225 0.000 0.126 12 I C -0.502 175.576 176.117 -0.065 0.000 1.794 12 I CA 0.831 62.078 61.300 -0.088 0.000 2.140 12 I CB -0.033 37.896 38.000 -0.118 0.000 3.671 12 I HN 0.406 nan 8.210 nan 0.000 0.200 13 R N 5.972 126.440 120.500 -0.052 0.000 2.778 13 R HA 0.947 5.152 4.340 -0.225 0.000 0.277 13 R C -0.843 175.440 176.300 -0.029 0.000 0.977 13 R CA -0.858 55.223 56.100 -0.031 0.000 0.950 13 R CB 1.666 31.955 30.300 -0.018 0.000 1.165 13 R HN 0.406 nan 8.270 nan 0.000 0.474 14 c N 1.060 119.655 118.600 -0.008 0.000 3.044 14 c HA 0.615 5.050 4.570 -0.225 0.000 0.315 14 c C -2.371 171.756 174.090 0.061 0.000 1.320 14 c CA -1.594 54.739 56.329 0.007 0.000 1.582 14 c CB 1.994 44.493 42.510 -0.019 0.000 2.039 14 c HN 0.701 nan 8.230 nan 0.000 0.466 15 P HA 0.235 nan 4.420 nan 0.000 0.272 15 P C -0.937 176.427 177.300 0.107 0.000 1.223 15 P CA -0.223 62.959 63.100 0.137 0.000 0.784 15 P CB 0.394 32.227 31.700 0.221 0.000 0.923 16 K N 1.357 121.800 120.400 0.071 0.000 2.484 16 K HA 0.350 4.536 4.320 -0.225 0.000 0.280 16 K C 1.336 177.967 176.600 0.051 0.000 1.013 16 K CA 1.596 57.913 56.287 0.049 0.000 1.029 16 K CB -0.740 31.779 32.500 0.032 0.000 0.902 16 K HN 0.735 nan 8.250 nan 0.000 0.481 17 G N 1.198 110.016 108.800 0.031 0.000 2.201 17 G HA2 -0.234 3.592 3.960 -0.225 0.000 0.212 17 G HA3 -0.234 3.592 3.960 -0.225 0.000 0.212 17 G C -0.064 174.839 174.900 0.004 0.000 0.994 17 G CA 0.189 45.288 45.100 -0.002 0.000 0.644 17 G HN 0.859 nan 8.290 nan 0.000 0.508 18 S N -0.654 115.094 115.700 0.081 0.000 2.671 18 S HA 0.895 5.230 4.470 -0.225 0.000 0.299 18 S C -0.989 173.673 174.600 0.104 0.000 1.116 18 S CA -0.875 57.399 58.200 0.123 0.000 0.912 18 S CB 2.971 66.337 63.200 0.276 0.000 1.130 18 S HN 0.243 nan 8.310 nan 0.000 0.501 19 K N 0.446 120.943 120.400 0.161 0.000 2.316 19 K HA 0.769 4.954 4.320 -0.225 0.000 0.251 19 K C -0.525 176.225 176.600 0.249 0.000 0.934 19 K CA -0.601 55.806 56.287 0.200 0.000 0.802 19 K CB 1.991 34.650 32.500 0.265 0.000 1.171 19 K HN 0.887 nan 8.250 nan 0.000 0.426 20 A N 1.890 124.785 122.820 0.125 0.000 2.316 20 A HA 0.615 4.800 4.320 -0.225 0.000 0.284 20 A C -1.365 176.150 177.584 -0.114 0.000 1.115 20 A CA -0.226 51.834 52.037 0.038 0.000 0.812 20 A CB 0.382 19.361 19.000 -0.034 0.000 1.064 20 A HN 0.685 nan 8.150 nan 0.000 0.489 21 Y N 0.735 120.843 120.300 -0.321 0.000 2.333 21 Y HA 0.463 4.881 4.550 -0.220 0.000 0.319 21 Y C 0.502 176.254 175.900 -0.247 0.000 1.200 21 Y CA 0.479 58.193 58.100 -0.644 0.000 1.084 21 Y CB 0.669 38.028 38.460 -1.836 0.000 1.268 21 Y HN 2.033 nan 8.280 nan 0.000 0.422 22 G N 2.817 111.125 108.800 -0.821 0.000 2.550 22 G HA2 -0.273 3.552 3.960 -0.225 0.000 0.277 22 G HA3 -0.273 3.552 3.960 -0.225 0.000 0.277 22 G C 0.293 175.033 174.900 -0.268 0.000 1.190 22 G CA 0.237 45.039 45.100 -0.498 0.000 0.971 22 G HN 1.223 nan 8.290 nan 0.000 0.559 23 S N 1.360 116.926 115.700 -0.223 0.000 2.561 23 S HA 0.424 4.759 4.470 -0.225 0.000 0.245 23 S C 0.172 174.454 174.600 -0.530 0.000 1.001 23 S CA -0.106 57.896 58.200 -0.330 0.000 1.002 23 S CB 0.049 63.038 63.200 -0.352 0.000 0.805 23 S HN 0.668 nan 8.310 nan 0.000 0.458 24 H N -0.402 118.600 119.070 -0.114 0.000 2.834 24 H HA 0.460 4.881 4.556 -0.223 0.000 0.369 24 H C -0.834 174.342 175.328 -0.253 0.000 1.174 24 H CA -0.754 55.153 56.048 -0.235 0.000 1.165 24 H CB 1.607 31.162 29.762 -0.345 0.000 1.820 24 H HN 0.152 nan 8.280 nan 0.000 0.558 25 c N 2.074 120.390 118.600 -0.474 0.000 2.411 25 c HA 0.535 4.970 4.570 -0.225 0.000 0.330 25 c C -0.708 172.967 174.090 -0.692 0.000 1.224 25 c CA -0.638 55.344 56.329 -0.577 0.000 1.770 25 c CB -0.542 41.303 42.510 -1.109 0.000 2.297 25 c HN 0.549 nan 8.230 nan 0.000 0.507 26 Y N 0.929 121.150 120.300 -0.132 0.000 2.462 26 Y HA 0.684 5.099 4.550 -0.225 0.000 0.346 26 Y C 0.215 176.190 175.900 0.125 0.000 0.976 26 Y CA -0.657 57.495 58.100 0.086 0.000 1.044 26 Y CB 1.520 40.121 38.460 0.236 0.000 1.230 26 Y HN 0.827 nan 8.280 nan 0.000 0.455 27 A N 2.767 125.764 122.820 0.294 0.000 2.427 27 A HA 0.686 4.871 4.320 -0.225 0.000 0.298 27 A C -2.139 175.312 177.584 -0.222 0.000 1.036 27 A CA -0.639 51.402 52.037 0.007 0.000 0.701 27 A CB 1.292 20.297 19.000 0.009 0.000 1.250 27 A HN 0.670 nan 8.150 nan 0.000 0.412 28 L N 2.091 123.068 121.223 -0.410 0.000 2.289 28 L HA 0.844 5.049 4.340 -0.225 0.000 0.285 28 L C -1.579 174.838 176.870 -0.755 0.000 1.049 28 L CA -0.276 54.304 54.840 -0.433 0.000 0.804 28 L CB 0.246 42.109 42.059 -0.326 0.000 1.195 28 L HN 0.497 nan 8.230 nan 0.000 0.428 29 F N 5.202 124.841 119.950 -0.520 0.000 2.482 29 F HA 0.416 4.807 4.527 -0.227 0.000 0.331 29 F C 0.750 176.241 175.800 -0.515 0.000 1.115 29 F CA -0.564 57.088 58.000 -0.580 0.000 0.955 29 F CB 1.600 39.997 39.000 -1.005 0.000 1.136 29 F HN 0.396 nan 8.300 nan 0.000 0.452 30 L N 1.050 122.168 121.223 -0.174 0.000 2.249 30 L HA 0.044 4.249 4.340 -0.225 0.000 0.207 30 L C 1.030 177.852 176.870 -0.079 0.000 1.090 30 L CA 0.193 54.906 54.840 -0.212 0.000 0.802 30 L CB -0.278 41.718 42.059 -0.105 0.000 0.947 30 L HN 0.608 nan 8.230 nan 0.000 0.453 31 S N 1.970 117.704 115.700 0.056 0.000 2.466 31 S HA 0.167 4.502 4.470 -0.225 0.000 0.286 31 S C -2.180 172.537 174.600 0.194 0.000 1.221 31 S CA -1.296 56.983 58.200 0.132 0.000 1.091 31 S CB -0.329 62.952 63.200 0.135 0.000 0.956 31 S HN 0.051 nan 8.310 nan 0.000 0.501 32 P HA 0.232 nan 4.420 nan 0.000 0.268 32 P C -0.727 176.728 177.300 0.258 0.000 1.205 32 P CA -0.185 63.060 63.100 0.242 0.000 0.771 32 P CB 0.501 32.337 31.700 0.226 0.000 0.858 33 K N 0.935 121.515 120.400 0.299 0.000 2.508 33 K HA 0.353 4.538 4.320 -0.225 0.000 0.260 33 K C 0.173 176.945 176.600 0.286 0.000 0.949 33 K CA -0.758 55.631 56.287 0.168 0.000 0.834 33 K CB 1.966 34.420 32.500 -0.075 0.000 1.365 33 K HN 0.507 nan 8.250 nan 0.000 0.437 34 S N -0.160 115.657 115.700 0.195 0.000 2.587 34 S HA -0.019 4.316 4.470 -0.225 0.000 0.260 34 S C 0.949 175.526 174.600 -0.039 0.000 1.353 34 S CA -0.343 58.008 58.200 0.251 0.000 0.995 34 S CB 0.366 63.649 63.200 0.138 0.000 0.912 34 S HN 0.857 nan 8.310 nan 0.000 0.568 35 W N 1.675 122.626 121.300 -0.582 0.000 2.335 35 W HA -0.191 4.330 4.660 -0.231 0.000 0.311 35 W C 2.708 178.885 176.519 -0.571 0.000 1.213 35 W CA 2.824 59.500 57.345 -1.115 0.000 1.274 35 W CB -1.088 27.600 29.460 -1.286 0.000 1.148 35 W HN 0.971 nan 8.180 nan 0.000 0.498 36 T N -2.029 112.489 114.554 -0.060 0.000 2.746 36 T HA -0.233 3.982 4.350 -0.225 0.000 0.267 36 T C 1.383 175.899 174.700 -0.307 0.000 1.039 36 T CA 1.705 63.721 62.100 -0.140 0.000 1.142 36 T CB -0.790 68.096 68.868 0.030 0.000 0.866 36 T HN 0.038 nan 8.240 nan 0.000 0.444 37 D N 1.877 122.131 120.400 -0.244 0.000 2.144 37 D HA 0.106 4.611 4.640 -0.225 0.000 0.200 37 D C 2.473 178.511 176.300 -0.437 0.000 0.978 37 D CA 1.292 55.138 54.000 -0.257 0.000 0.833 37 D CB -0.616 40.094 40.800 -0.149 0.000 0.961 37 D HN 0.573 nan 8.370 nan 0.000 0.470 38 A N 0.824 123.271 122.820 -0.622 0.000 1.877 38 A HA -0.212 3.973 4.320 -0.225 0.000 0.216 38 A C 2.007 179.096 177.584 -0.826 0.000 1.186 38 A CA 1.993 53.398 52.037 -1.053 0.000 0.620 38 A CB -0.692 17.648 19.000 -1.100 0.000 0.822 38 A HN 0.157 nan 8.150 nan 0.000 0.443 39 D N -0.456 119.457 120.400 -0.812 0.000 2.144 39 D HA -0.101 4.404 4.640 -0.225 0.000 0.199 39 D C 1.830 177.862 176.300 -0.447 0.000 0.984 39 D CA 1.049 54.637 54.000 -0.687 0.000 0.834 39 D CB -0.161 40.050 40.800 -0.982 0.000 0.955 39 D HN 0.403 nan 8.370 nan 0.000 0.465 40 L N -0.077 120.906 121.223 -0.401 0.000 2.083 40 L HA -0.118 4.087 4.340 -0.225 0.000 0.209 40 L C 2.508 179.223 176.870 -0.259 0.000 1.083 40 L CA 1.108 55.785 54.840 -0.272 0.000 0.752 40 L CB -0.412 41.516 42.059 -0.218 0.000 0.899 40 L HN 0.093 nan 8.230 nan 0.000 0.433 41 A N -0.989 121.638 122.820 -0.322 0.000 1.902 41 A HA -0.230 3.955 4.320 -0.225 0.000 0.217 41 A C 2.367 179.784 177.584 -0.279 0.000 1.181 41 A CA 1.799 53.657 52.037 -0.300 0.000 0.623 41 A CB -1.152 17.633 19.000 -0.359 0.000 0.818 41 A HN 0.545 nan 8.150 nan 0.000 0.443 42 c N -0.568 117.872 118.600 -0.266 0.000 2.422 42 c HA -0.113 4.322 4.570 -0.225 0.000 0.279 42 c C 2.673 176.665 174.090 -0.163 0.000 1.305 42 c CA 1.060 57.286 56.329 -0.173 0.000 1.757 42 c CB -1.443 41.004 42.510 -0.106 0.000 1.962 42 c HN 0.647 nan 8.230 nan 0.000 0.499 43 Q N 0.549 120.247 119.800 -0.171 0.000 2.500 43 Q HA -0.128 4.077 4.340 -0.225 0.000 0.213 43 Q C 1.969 177.896 176.000 -0.120 0.000 0.974 43 Q CA 0.801 56.527 55.803 -0.129 0.000 0.918 43 Q CB -0.116 28.546 28.738 -0.127 0.000 0.980 43 Q HN 0.696 nan 8.270 nan 0.000 0.505 44 K N 0.051 120.362 120.400 -0.150 0.000 2.211 44 K HA -0.030 4.155 4.320 -0.225 0.000 0.203 44 K C 0.763 177.279 176.600 -0.140 0.000 1.050 44 K CA 0.474 56.679 56.287 -0.136 0.000 0.945 44 K CB 0.194 32.603 32.500 -0.152 0.000 0.732 44 K HN -0.000 nan 8.250 nan 0.000 0.451 45 R N 1.133 121.521 120.500 -0.187 0.000 2.500 45 R HA 0.197 4.403 4.340 -0.225 0.000 0.275 45 R C -2.561 173.698 176.300 -0.068 0.000 1.051 45 R CA -2.539 53.430 56.100 -0.219 0.000 1.088 45 R CB 0.079 30.059 30.300 -0.533 0.000 1.063 45 R HN -0.151 nan 8.270 nan 0.000 0.511 46 P HA -0.007 nan 4.420 nan 0.000 0.261 46 P C -0.360 177.000 177.300 0.099 0.000 1.203 46 P CA 0.620 63.755 63.100 0.059 0.000 0.767 46 P CB 0.364 32.118 31.700 0.090 0.000 0.785 47 S N 1.198 116.932 115.700 0.057 0.000 3.533 47 S HA -0.166 4.170 4.470 -0.225 0.000 0.347 47 S C 0.951 175.595 174.600 0.074 0.000 1.101 47 S CA 0.868 59.104 58.200 0.060 0.000 1.009 47 S CB -1.745 61.501 63.200 0.077 0.000 0.916 47 S HN 0.838 nan 8.310 nan 0.000 0.496 48 G N 0.189 109.022 108.800 0.055 0.000 2.448 48 G HA2 0.649 4.474 3.960 -0.225 0.000 0.285 48 G HA3 0.649 4.474 3.960 -0.225 0.000 0.285 48 G C -0.247 174.642 174.900 -0.017 0.000 1.176 48 G CA -0.424 44.710 45.100 0.057 0.000 0.852 48 G HN 0.437 nan 8.290 nan 0.000 0.530 49 N N -1.054 117.633 118.700 -0.022 0.000 3.185 49 N HA 0.208 4.814 4.740 -0.225 0.000 0.238 49 N C -0.851 174.622 175.510 -0.062 0.000 1.451 49 N CA -0.918 52.084 53.050 -0.081 0.000 0.888 49 N CB 1.389 39.835 38.487 -0.069 0.000 1.413 49 N HN 0.393 nan 8.380 nan 0.000 0.511 50 L N 1.234 122.381 121.223 -0.127 0.000 2.506 50 L HA 0.098 4.303 4.340 -0.225 0.000 0.281 50 L C 0.469 177.348 176.870 0.015 0.000 1.228 50 L CA -0.036 54.775 54.840 -0.049 0.000 0.850 50 L CB 0.404 42.352 42.059 -0.186 0.000 1.110 50 L HN 0.372 nan 8.230 nan 0.000 0.496 51 V N 3.888 123.842 119.914 0.067 0.000 2.720 51 V HA -0.008 3.977 4.120 -0.225 0.000 0.307 51 V C 0.482 176.481 176.094 -0.159 0.000 1.071 51 V CA 0.028 62.326 62.300 -0.003 0.000 1.199 51 V CB 1.103 33.003 31.823 0.129 0.000 0.900 51 V HN 0.876 nan 8.190 nan 0.000 0.494 52 S N 6.006 121.435 115.700 -0.451 0.000 2.475 52 S HA 0.719 5.054 4.470 -0.225 0.000 0.298 52 S C -0.816 173.218 174.600 -0.944 0.000 1.119 52 S CA -0.829 56.605 58.200 -1.276 0.000 1.085 52 S CB 1.758 64.230 63.200 -1.213 0.000 1.028 52 S HN 0.752 nan 8.310 nan 0.000 0.489 53 V N 4.240 123.506 119.914 -1.080 0.000 2.313 53 V HA 0.310 4.295 4.120 -0.225 0.000 0.278 53 V C 0.270 176.386 176.094 0.038 0.000 1.017 53 V CA -0.502 61.704 62.300 -0.156 0.000 0.823 53 V CB 0.599 32.631 31.823 0.348 0.000 1.010 53 V HN 0.969 nan 8.190 nan 0.000 0.443 54 L N 3.769 124.959 121.223 -0.054 0.000 2.728 54 L HA 0.392 4.598 4.340 -0.225 0.000 0.238 54 L C 0.587 177.443 176.870 -0.023 0.000 1.143 54 L CA 0.168 55.026 54.840 0.030 0.000 0.937 54 L CB 0.249 42.276 42.059 -0.053 0.000 1.225 54 L HN 0.795 nan 8.230 nan 0.000 0.507 55 S N -2.888 112.621 115.700 -0.318 0.000 2.578 55 S HA 0.384 4.719 4.470 -0.225 0.000 0.272 55 S C 0.531 174.494 174.600 -1.062 0.000 1.145 55 S CA -0.168 57.658 58.200 -0.623 0.000 0.835 55 S CB 1.094 64.169 63.200 -0.209 0.000 1.104 55 S HN 0.038 nan 8.310 nan 0.000 0.458 56 G N 0.834 109.041 108.800 -0.989 0.000 2.422 56 G HA2 0.110 3.935 3.960 -0.225 0.000 0.218 56 G HA3 0.110 3.935 3.960 -0.225 0.000 0.218 56 G C 1.464 176.230 174.900 -0.224 0.000 1.146 56 G CA 1.040 45.824 45.100 -0.526 0.000 0.769 56 G HN 1.391 nan 8.290 nan 0.000 0.547 57 A N 0.688 123.416 122.820 -0.152 0.000 1.902 57 A HA -0.040 4.145 4.320 -0.225 0.000 0.217 57 A C 2.140 179.667 177.584 -0.095 0.000 1.181 57 A CA 2.013 54.032 52.037 -0.030 0.000 0.623 57 A CB -0.409 18.642 19.000 0.085 0.000 0.818 57 A HN 0.481 nan 8.150 nan 0.000 0.443 58 E N -0.618 119.509 120.200 -0.122 0.000 2.107 58 E HA -0.059 4.157 4.350 -0.225 0.000 0.191 58 E C 2.029 178.528 176.600 -0.169 0.000 0.982 58 E CA 0.824 57.087 56.400 -0.228 0.000 0.809 58 E CB -0.390 29.290 29.700 -0.033 0.000 0.756 58 E HN 0.510 nan 8.360 nan 0.000 0.459 59 G N 0.080 108.825 108.800 -0.091 0.000 2.418 59 G HA2 -0.263 3.562 3.960 -0.225 0.000 0.217 59 G HA3 -0.263 3.562 3.960 -0.225 0.000 0.217 59 G C 1.713 176.605 174.900 -0.012 0.000 1.158 59 G CA 0.925 46.052 45.100 0.046 0.000 0.771 59 G HN 0.239 nan 8.290 nan 0.000 0.545 60 S N 0.268 115.935 115.700 -0.055 0.000 2.368 60 S HA -0.081 4.255 4.470 -0.225 0.000 0.224 60 S C 1.884 176.405 174.600 -0.132 0.000 1.029 60 S CA 1.100 59.266 58.200 -0.057 0.000 0.988 60 S CB -0.366 62.816 63.200 -0.031 0.000 0.838 60 S HN 0.428 nan 8.310 nan 0.000 0.462 61 F N 2.704 122.430 119.950 -0.373 0.000 2.102 61 F HA -0.126 4.270 4.527 -0.219 0.000 0.298 61 F C 2.098 177.653 175.800 -0.408 0.000 1.105 61 F CA 1.088 58.781 58.000 -0.511 0.000 1.239 61 F CB -0.660 37.659 39.000 -1.136 0.000 0.991 61 F HN -0.036 nan 8.300 nan 0.000 0.474 62 V N -0.312 119.274 119.914 -0.547 0.000 2.407 62 V HA -0.288 3.697 4.120 -0.225 0.000 0.248 62 V C 2.712 178.590 176.094 -0.360 0.000 1.055 62 V CA 1.935 63.948 62.300 -0.479 0.000 1.049 62 V CB -1.081 30.665 31.823 -0.130 0.000 0.662 62 V HN 0.565 nan 8.190 nan 0.000 0.455 63 S N 0.941 116.518 115.700 -0.205 0.000 2.359 63 S HA -0.227 4.109 4.470 -0.225 0.000 0.224 63 S C 2.307 176.805 174.600 -0.171 0.000 1.035 63 S CA 2.302 60.453 58.200 -0.081 0.000 1.018 63 S CB -0.449 62.755 63.200 0.007 0.000 0.876 63 S HN 0.816 nan 8.310 nan 0.000 0.448 64 S N 1.181 116.726 115.700 -0.258 0.000 2.419 64 S HA -0.047 4.289 4.470 -0.225 0.000 0.233 64 S C 1.826 176.224 174.600 -0.336 0.000 1.016 64 S CA 1.128 59.178 58.200 -0.250 0.000 0.974 64 S CB -0.727 62.335 63.200 -0.230 0.000 0.786 64 S HN 0.460 nan 8.310 nan 0.000 0.492 65 L N 2.169 123.080 121.223 -0.520 0.000 2.141 65 L HA 0.092 4.298 4.340 -0.225 0.000 0.209 65 L C 2.342 178.997 176.870 -0.360 0.000 1.094 65 L CA 1.589 56.136 54.840 -0.487 0.000 0.763 65 L CB -0.303 41.376 42.059 -0.633 0.000 0.908 65 L HN 0.435 nan 8.230 nan 0.000 0.437 66 V N -5.633 114.049 119.914 -0.387 0.000 3.565 66 V HA 0.090 4.075 4.120 -0.225 0.000 0.260 66 V C 2.212 177.999 176.094 -0.512 0.000 1.231 66 V CA 0.278 62.280 62.300 -0.496 0.000 1.100 66 V CB -0.595 30.801 31.823 -0.711 0.000 0.807 66 V HN 0.261 nan 8.190 nan 0.000 0.454 67 K N 2.364 122.602 120.400 -0.270 0.000 2.173 67 K HA -0.162 4.023 4.320 -0.225 0.000 0.207 67 K C 1.899 178.485 176.600 -0.023 0.000 1.046 67 K CA 2.044 58.315 56.287 -0.027 0.000 0.929 67 K CB -0.299 32.216 32.500 0.026 0.000 0.720 67 K HN 0.773 nan 8.250 nan 0.000 0.453 68 S N 0.198 115.842 115.700 -0.094 0.000 2.622 68 S HA 0.091 4.426 4.470 -0.225 0.000 0.236 68 S C 1.373 175.936 174.600 -0.062 0.000 0.956 68 S CA -0.319 57.846 58.200 -0.057 0.000 0.971 68 S CB -0.282 62.880 63.200 -0.064 0.000 0.782 68 S HN 0.262 nan 8.310 nan 0.000 0.468 69 I N 1.866 122.377 120.570 -0.098 0.000 2.202 69 I HA 0.184 4.219 4.170 -0.225 0.000 0.242 69 I C 1.025 177.184 176.117 0.071 0.000 1.091 69 I CA 1.564 62.831 61.300 -0.055 0.000 1.368 69 I CB -0.350 37.563 38.000 -0.145 0.000 1.058 69 I HN 0.627 nan 8.210 nan 0.000 0.410 70 G N 0.468 109.322 108.800 0.090 0.000 2.697 70 G HA2 -0.224 3.602 3.960 -0.225 0.000 0.684 70 G HA3 -0.224 3.602 3.960 -0.225 0.000 0.684 70 G C 0.217 175.155 174.900 0.063 0.000 1.274 70 G CA -0.015 45.131 45.100 0.076 0.000 0.806 70 G HN 0.326 nan 8.290 nan 0.000 0.644 71 N N 0.267 118.977 118.700 0.016 0.000 2.231 71 N HA -0.265 4.340 4.740 -0.225 0.000 0.199 71 N C 2.213 177.682 175.510 -0.068 0.000 0.965 71 N CA 2.588 55.628 53.050 -0.017 0.000 0.919 71 N CB -0.207 38.262 38.487 -0.030 0.000 1.067 71 N HN 0.644 nan 8.380 nan 0.000 0.583 72 S N -0.988 114.606 115.700 -0.177 0.000 2.465 72 S HA -0.086 4.249 4.470 -0.225 0.000 0.241 72 S C 0.058 174.372 174.600 -0.477 0.000 1.000 72 S CA 0.811 58.777 58.200 -0.390 0.000 0.964 72 S CB -0.164 62.657 63.200 -0.631 0.000 0.763 72 S HN 0.406 nan 8.310 nan 0.000 0.512 73 Y N -0.488 119.828 120.300 0.027 0.000 2.376 73 Y HA 0.424 4.830 4.550 -0.240 0.000 0.340 73 Y C 0.841 176.763 175.900 0.038 0.000 0.965 73 Y CA -0.792 57.327 58.100 0.032 0.000 1.078 73 Y CB 1.996 40.462 38.460 0.010 0.000 1.193 73 Y HN -0.142 nan 8.280 nan 0.000 0.452 74 S N 1.368 117.148 115.700 0.133 0.000 2.632 74 S HA 0.259 4.594 4.470 -0.225 0.000 0.237 74 S C -1.030 173.247 174.600 -0.538 0.000 1.037 74 S CA -0.127 57.962 58.200 -0.185 0.000 1.009 74 S CB 0.302 63.304 63.200 -0.330 0.000 0.974 74 S HN 0.542 nan 8.310 nan 0.000 0.544 75 Y N 0.302 120.642 120.300 0.067 0.000 2.504 75 Y HA 0.627 5.147 4.550 -0.050 0.000 0.344 75 Y C -0.656 175.146 175.900 -0.164 0.000 1.023 75 Y CA -1.058 56.968 58.100 -0.124 0.000 1.020 75 Y CB 1.663 39.762 38.460 -0.601 0.000 1.282 75 Y HN -0.245 nan 8.280 nan 0.000 0.454 76 V N 1.417 121.344 119.914 0.022 0.000 2.577 76 V HA 0.267 4.253 4.120 -0.225 0.000 0.303 76 V C -0.994 175.152 176.094 0.087 0.000 1.042 76 V CA -1.432 60.849 62.300 -0.031 0.000 0.872 76 V CB 1.429 33.220 31.823 -0.054 0.000 0.998 76 V HN 0.764 nan 8.190 nan 0.000 0.423 77 W N 5.161 126.572 121.300 0.184 0.000 2.210 77 W HA 0.531 5.075 4.660 -0.193 0.000 0.330 77 W C 0.424 177.072 176.519 0.216 0.000 1.334 77 W CA -0.291 57.195 57.345 0.236 0.000 1.227 77 W CB 0.656 30.253 29.460 0.228 0.000 1.178 77 W HN 0.585 nan 8.180 nan 0.000 0.560 78 I N -0.332 120.593 120.570 0.592 0.000 3.170 78 I HA 0.731 4.766 4.170 -0.225 0.000 0.312 78 I C 0.979 177.399 176.117 0.505 0.000 1.085 78 I CA -1.288 60.253 61.300 0.402 0.000 0.999 78 I CB 1.610 39.771 38.000 0.269 0.000 1.233 78 I HN 0.520 nan 8.210 nan 0.000 0.467 79 G N 2.036 111.130 108.800 0.489 0.000 3.279 79 G HA2 0.233 4.058 3.960 -0.225 0.000 0.230 79 G HA3 0.233 4.058 3.960 -0.225 0.000 0.230 79 G C -0.111 175.255 174.900 0.777 0.000 1.230 79 G CA 0.046 45.486 45.100 0.566 0.000 0.891 79 G HN 0.369 nan 8.290 nan 0.000 0.518 80 L N 1.592 123.099 121.223 0.473 0.000 2.275 80 L HA 0.590 4.795 4.340 -0.225 0.000 0.288 80 L C 0.037 177.064 176.870 0.263 0.000 1.046 80 L CA -1.054 53.780 54.840 -0.011 0.000 0.805 80 L CB 0.820 42.394 42.059 -0.807 0.000 1.193 80 L HN 0.518 nan 8.230 nan 0.000 0.426 81 H N 0.517 119.579 119.070 -0.014 0.000 2.990 81 H HA 0.589 5.009 4.556 -0.226 0.000 0.343 81 H C -1.622 173.367 175.328 -0.566 0.000 1.270 81 H CA -1.112 54.685 56.048 -0.418 0.000 1.118 81 H CB 1.652 30.677 29.762 -1.229 0.000 1.861 81 H HN 0.439 nan 8.280 nan 0.000 0.544 82 D N 2.124 121.790 120.400 -1.224 0.000 2.438 82 D HA 0.204 4.709 4.640 -0.225 0.000 0.257 82 D C -1.727 173.970 176.300 -1.005 0.000 1.148 82 D CA -2.863 50.358 54.000 -1.298 0.000 0.902 82 D CB 1.507 41.238 40.800 -1.782 0.000 1.062 82 D HN 0.390 nan 8.370 nan 0.000 0.518 83 P HA -0.121 nan 4.420 nan 0.000 0.228 83 P C 0.964 177.999 177.300 -0.441 0.000 1.151 83 P CA 0.877 63.602 63.100 -0.625 0.000 0.770 83 P CB -0.019 31.402 31.700 -0.464 0.000 0.786 84 T N -4.728 109.541 114.554 -0.475 0.000 3.129 84 T HA 0.025 4.240 4.350 -0.225 0.000 0.251 84 T C 1.001 175.429 174.700 -0.453 0.000 1.117 84 T CA -0.116 61.762 62.100 -0.369 0.000 1.034 84 T CB -0.865 67.826 68.868 -0.295 0.000 0.968 84 T HN 0.111 nan 8.240 nan 0.000 0.526 85 Q N 0.508 119.896 119.800 -0.688 0.000 2.416 85 Q HA -0.258 3.948 4.340 -0.225 0.000 0.319 85 Q C 1.206 176.670 176.000 -0.894 0.000 1.318 85 Q CA 0.495 55.601 55.803 -1.163 0.000 0.915 85 Q CB -1.914 26.375 28.738 -0.748 0.000 1.184 85 Q HN 1.006 nan 8.270 nan 0.000 0.444 86 G N -1.595 106.886 108.800 -0.533 0.000 2.299 86 G HA2 -0.436 3.389 3.960 -0.225 0.000 0.237 86 G HA3 -0.436 3.389 3.960 -0.225 0.000 0.237 86 G C 0.686 175.505 174.900 -0.136 0.000 1.027 86 G CA 0.977 45.980 45.100 -0.162 0.000 0.619 86 G HN 0.818 nan 8.290 nan 0.000 0.513 87 T N -0.652 113.794 114.554 -0.180 0.000 2.929 87 T HA 0.117 4.332 4.350 -0.225 0.000 0.271 87 T C 1.189 175.828 174.700 -0.102 0.000 1.085 87 T CA 1.710 63.736 62.100 -0.124 0.000 1.125 87 T CB 0.039 68.828 68.868 -0.130 0.000 0.874 87 T HN 0.571 nan 8.240 nan 0.000 0.494 92 E N 0.095 120.359 120.200 0.106 0.000 2.496 92 E HA 0.278 4.493 4.350 -0.225 0.000 0.200 92 E C 1.972 178.637 176.600 0.109 0.000 1.016 92 E CA 0.473 56.961 56.400 0.146 0.000 0.962 92 E CB 0.541 30.299 29.700 0.096 0.000 1.071 92 E HN 0.356 nan 8.360 nan 0.000 0.457 93 G N -0.410 108.400 108.800 0.018 0.000 2.712 93 G HA2 -0.089 3.736 3.960 -0.225 0.000 0.212 93 G HA3 -0.089 3.736 3.960 -0.225 0.000 0.212 93 G C -0.034 174.743 174.900 -0.205 0.000 1.142 93 G CA -0.434 44.574 45.100 -0.153 0.000 0.789 93 G HN 0.127 nan 8.290 nan 0.000 0.535 94 W N 1.728 123.020 121.300 -0.013 0.000 2.181 94 W HA 0.455 4.982 4.660 -0.221 0.000 0.335 94 W C 0.752 177.232 176.519 -0.064 0.000 1.310 94 W CA -0.342 56.990 57.345 -0.022 0.000 1.226 94 W CB 0.482 30.026 29.460 0.141 0.000 1.155 94 W HN 0.273 nan 8.180 nan 0.000 0.565 95 E N 1.023 121.280 120.200 0.095 0.000 2.407 95 E HA 0.334 4.549 4.350 -0.225 0.000 0.279 95 E C -1.844 174.788 176.600 0.053 0.000 1.012 95 E CA -1.175 55.249 56.400 0.040 0.000 0.800 95 E CB 0.770 30.536 29.700 0.111 0.000 1.276 95 E HN 0.453 nan 8.360 nan 0.000 0.452 96 W N 1.621 123.042 121.300 0.200 0.000 2.316 96 W HA 0.212 4.734 4.660 -0.230 0.000 0.311 96 W C 1.673 178.294 176.519 0.169 0.000 1.217 96 W CA -0.144 57.299 57.345 0.163 0.000 1.199 96 W CB 1.780 31.285 29.460 0.074 0.000 1.202 96 W HN 0.746 nan 8.180 nan 0.000 0.528 97 S N -0.303 115.661 115.700 0.440 0.000 2.440 97 S HA -0.244 4.092 4.470 -0.225 0.000 0.238 97 S C 1.691 176.382 174.600 0.152 0.000 1.010 97 S CA 1.401 59.740 58.200 0.231 0.000 0.972 97 S CB -0.643 62.593 63.200 0.059 0.000 0.774 97 S HN 0.530 nan 8.310 nan 0.000 0.501 98 S N 0.408 116.210 115.700 0.170 0.000 2.562 98 S HA 0.192 4.528 4.470 -0.225 0.000 0.221 98 S C 0.915 175.582 174.600 0.111 0.000 0.975 98 S CA 0.421 58.669 58.200 0.080 0.000 0.918 98 S CB -0.648 62.547 63.200 -0.009 0.000 0.772 98 S HN 0.544 nan 8.310 nan 0.000 0.531 99 S N 0.754 116.568 115.700 0.191 0.000 3.261 99 S HA -0.134 4.201 4.470 -0.225 0.000 0.287 99 S C -0.261 174.447 174.600 0.179 0.000 1.281 99 S CA 0.899 59.208 58.200 0.181 0.000 1.053 99 S CB -1.894 61.379 63.200 0.122 0.000 1.251 99 S HN 0.761 nan 8.310 nan 0.000 0.659 100 D N 1.115 121.624 120.400 0.182 0.000 2.399 100 D HA 0.249 4.754 4.640 -0.225 0.000 0.241 100 D C 0.710 177.164 176.300 0.257 0.000 1.133 100 D CA 0.053 54.137 54.000 0.141 0.000 0.890 100 D CB 0.736 41.534 40.800 -0.003 0.000 1.201 100 D HN 0.148 nan 8.370 nan 0.000 0.432 101 V N 2.731 122.765 119.914 0.200 0.000 2.740 101 V HA -0.062 3.924 4.120 -0.225 0.000 0.303 101 V C 1.077 177.354 176.094 0.306 0.000 1.054 101 V CA 0.190 62.627 62.300 0.228 0.000 1.106 101 V CB 0.660 32.587 31.823 0.173 0.000 0.957 101 V HN 0.425 nan 8.190 nan 0.000 0.486 102 M N 4.986 124.766 119.600 0.300 0.000 2.455 102 M HA 0.137 4.482 4.480 -0.225 0.000 0.331 102 M C 0.949 177.304 176.300 0.091 0.000 1.481 102 M CA 0.491 55.926 55.300 0.225 0.000 1.362 102 M CB -0.526 32.125 32.600 0.085 0.000 1.564 102 M HN 0.722 nan 8.290 nan 0.000 0.458 103 N N 2.119 120.888 118.700 0.114 0.000 2.184 103 N HA 0.041 4.646 4.740 -0.225 0.000 0.206 103 N C -1.257 174.370 175.510 0.196 0.000 1.151 103 N CA -0.021 53.134 53.050 0.176 0.000 0.878 103 N CB 0.969 39.569 38.487 0.189 0.000 1.014 103 N HN 0.516 nan 8.380 nan 0.000 0.512 104 Y N 0.240 120.424 120.300 -0.194 0.000 2.479 104 Y HA 0.433 4.846 4.550 -0.227 0.000 0.338 104 Y C -1.999 173.691 175.900 -0.351 0.000 1.055 104 Y CA -1.031 57.028 58.100 -0.068 0.000 1.023 104 Y CB 0.750 39.268 38.460 0.098 0.000 1.287 104 Y HN -0.189 nan 8.280 nan 0.000 0.447 105 F N 4.303 123.872 119.950 -0.634 0.000 2.539 105 F HA 0.741 5.132 4.527 -0.227 0.000 0.318 105 F C 0.031 175.039 175.800 -1.320 0.000 1.135 105 F CA -0.680 56.890 58.000 -0.718 0.000 0.915 105 F CB 2.435 41.318 39.000 -0.196 0.000 1.176 105 F HN 0.633 nan 8.300 nan 0.000 0.440 106 A N 2.750 124.406 122.820 -1.941 0.000 3.045 106 A HA 0.361 4.547 4.320 -0.225 0.000 0.244 106 A C -1.333 175.484 177.584 -1.279 0.000 0.917 106 A CA -0.512 50.599 52.037 -1.543 0.000 1.075 106 A CB -0.430 17.691 19.000 -1.465 0.000 1.202 106 A HN 0.767 nan 8.150 nan 0.000 0.486 107 W N 0.446 121.358 121.300 -0.647 0.000 2.181 107 W HA 0.293 4.811 4.660 -0.236 0.000 0.335 107 W C 1.359 177.774 176.519 -0.173 0.000 1.310 107 W CA 0.176 57.376 57.345 -0.242 0.000 1.226 107 W CB 0.701 30.089 29.460 -0.120 0.000 1.155 107 W HN 0.626 nan 8.180 nan 0.000 0.565 108 E N 1.494 121.827 120.200 0.223 0.000 2.047 108 E HA -0.073 4.142 4.350 -0.225 0.000 0.191 108 E C 0.176 176.840 176.600 0.106 0.000 0.987 108 E CA 1.056 57.530 56.400 0.123 0.000 0.799 108 E CB 0.213 30.008 29.700 0.157 0.000 0.752 108 E HN 0.349 nan 8.360 nan 0.000 0.449 109 R N 0.678 121.258 120.500 0.133 0.000 2.538 109 R HA 0.281 4.487 4.340 -0.225 0.000 0.292 109 R C -1.351 174.903 176.300 -0.076 0.000 1.008 109 R CA -0.727 55.391 56.100 0.029 0.000 0.896 109 R CB 1.365 31.672 30.300 0.013 0.000 1.187 109 R HN -0.010 nan 8.270 nan 0.000 0.440 110 N N 4.259 122.863 118.700 -0.161 0.000 2.411 110 N HA -0.012 4.593 4.740 -0.225 0.000 0.261 110 N C -1.361 173.862 175.510 -0.478 0.000 1.248 110 N CA -0.854 51.937 53.050 -0.432 0.000 0.885 110 N CB 0.747 39.063 38.487 -0.285 0.000 1.062 110 N HN 0.333 nan 8.380 nan 0.000 0.471 111 P HA -0.182 nan 4.420 nan 0.000 0.221 111 P C 0.713 177.889 177.300 -0.208 0.000 1.145 111 P CA 1.094 63.913 63.100 -0.468 0.000 0.795 111 P CB 0.089 31.439 31.700 -0.584 0.000 0.775 112 S N -0.646 114.928 115.700 -0.210 0.000 2.507 112 S HA -0.075 4.260 4.470 -0.225 0.000 0.235 112 S C 1.648 176.196 174.600 -0.086 0.000 0.988 112 S CA 1.459 59.598 58.200 -0.101 0.000 0.944 112 S CB -1.703 61.444 63.200 -0.090 0.000 0.762 112 S HN 0.345 nan 8.310 nan 0.000 0.526 113 T N -0.750 113.739 114.554 -0.108 0.000 3.086 113 T HA 0.456 4.671 4.350 -0.225 0.000 0.250 113 T C 0.325 174.989 174.700 -0.061 0.000 1.074 113 T CA -0.494 61.561 62.100 -0.075 0.000 0.988 113 T CB -0.528 68.296 68.868 -0.074 0.000 0.988 113 T HN 0.426 nan 8.240 nan 0.000 0.530 114 I N 1.651 122.181 120.570 -0.066 0.000 2.404 114 I HA 0.382 4.417 4.170 -0.225 0.000 0.293 114 I C 0.115 176.214 176.117 -0.030 0.000 0.992 114 I CA -1.026 60.246 61.300 -0.047 0.000 1.149 114 I CB 1.945 39.912 38.000 -0.055 0.000 1.315 114 I HN 0.032 nan 8.210 nan 0.000 0.446 115 S N 4.292 119.977 115.700 -0.025 0.000 2.481 115 S HA 0.136 4.472 4.470 -0.225 0.000 0.276 115 S C 0.480 175.069 174.600 -0.018 0.000 1.247 115 S CA 0.081 58.270 58.200 -0.017 0.000 1.053 115 S CB 0.167 63.356 63.200 -0.017 0.000 0.925 115 S HN 0.823 nan 8.310 nan 0.000 0.491 116 S N 4.533 120.231 115.700 -0.004 0.000 3.667 116 S HA -0.080 4.255 4.470 -0.225 0.000 0.405 116 S C -1.880 172.682 174.600 -0.063 0.000 0.913 116 S CA 0.030 58.223 58.200 -0.010 0.000 1.288 116 S CB -1.061 62.130 63.200 -0.016 0.000 0.905 116 S HN 0.752 nan 8.310 nan 0.000 0.550 117 P HA 0.527 nan 4.420 nan 0.000 0.278 117 P C 0.924 178.047 177.300 -0.294 0.000 1.266 117 P CA -0.076 62.968 63.100 -0.092 0.000 0.807 117 P CB 0.170 31.877 31.700 0.011 0.000 1.094 118 G N -0.302 108.402 108.800 -0.161 0.000 2.594 118 G HA2 0.094 3.920 3.960 -0.225 0.000 0.243 118 G HA3 0.094 3.920 3.960 -0.225 0.000 0.243 118 G C 0.299 175.100 174.900 -0.164 0.000 1.229 118 G CA -0.226 44.754 45.100 -0.200 0.000 0.843 118 G HN 0.613 nan 8.290 nan 0.000 0.578 119 H N -0.776 118.352 119.070 0.096 0.000 2.505 119 H HA 0.269 4.692 4.556 -0.220 0.000 0.286 119 H C 0.136 175.339 175.328 -0.208 0.000 1.072 119 H CA -0.495 55.456 56.048 -0.162 0.000 1.141 119 H CB 0.057 29.628 29.762 -0.319 0.000 1.550 119 H HN 0.216 nan 8.280 nan 0.000 0.547 120 c N 0.534 119.285 118.600 0.251 0.000 2.971 120 c HA 0.858 5.293 4.570 -0.225 0.000 0.310 120 c C 0.115 174.591 174.090 0.643 0.000 1.285 120 c CA -0.760 55.638 56.329 0.114 0.000 1.593 120 c CB 1.873 44.129 42.510 -0.422 0.000 2.076 120 c HN 0.542 nan 8.230 nan 0.000 0.472 121 A N 1.454 124.618 122.820 0.572 0.000 2.365 121 A HA 0.927 5.112 4.320 -0.225 0.000 0.318 121 A C -0.345 177.581 177.584 0.570 0.000 1.091 121 A CA -0.207 52.113 52.037 0.472 0.000 0.763 121 A CB 1.171 20.157 19.000 -0.023 0.000 1.248 121 A HN 1.270 nan 8.150 nan 0.000 0.442 122 S N 1.264 117.213 115.700 0.415 0.000 2.599 122 S HA 0.779 5.114 4.470 -0.225 0.000 0.287 122 S C -0.778 174.003 174.600 0.302 0.000 1.105 122 S CA -0.740 57.636 58.200 0.293 0.000 0.899 122 S CB 0.933 64.062 63.200 -0.118 0.000 1.100 122 S HN 0.636 nan 8.310 nan 0.000 0.482 123 L N 2.625 124.035 121.223 0.310 0.000 2.326 123 L HA 0.518 4.723 4.340 -0.225 0.000 0.278 123 L C 0.376 177.457 176.870 0.352 0.000 1.092 123 L CA -0.475 54.598 54.840 0.389 0.000 0.810 123 L CB 1.582 43.902 42.059 0.435 0.000 1.153 123 L HN 0.943 nan 8.230 nan 0.000 0.439 124 S N 2.125 117.924 115.700 0.166 0.000 2.451 124 S HA 0.350 4.685 4.470 -0.225 0.000 0.301 124 S C 0.650 174.807 174.600 -0.738 0.000 1.116 124 S CA -0.930 57.159 58.200 -0.185 0.000 1.093 124 S CB 2.004 65.243 63.200 0.065 0.000 1.017 124 S HN 0.710 nan 8.310 nan 0.000 0.482 125 R N 2.020 121.855 120.500 -1.109 0.000 2.120 125 R HA -0.127 4.079 4.340 -0.225 0.000 0.234 125 R C 2.132 178.016 176.300 -0.692 0.000 1.123 125 R CA 1.917 57.201 56.100 -1.359 0.000 0.975 125 R CB -0.614 29.241 30.300 -0.742 0.000 0.866 125 R HN 0.863 nan 8.270 nan 0.000 0.446 126 S N -0.755 114.679 115.700 -0.444 0.000 2.419 126 S HA -0.128 4.208 4.470 -0.225 0.000 0.233 126 S C 1.615 176.101 174.600 -0.189 0.000 1.016 126 S CA 1.396 59.457 58.200 -0.232 0.000 0.974 126 S CB -0.353 62.779 63.200 -0.113 0.000 0.786 126 S HN 0.517 nan 8.310 nan 0.000 0.492 127 T N -2.501 111.924 114.554 -0.216 0.000 3.214 127 T HA 0.704 4.919 4.350 -0.225 0.000 0.264 127 T C 0.793 175.402 174.700 -0.152 0.000 1.012 127 T CA 0.256 62.278 62.100 -0.130 0.000 0.901 127 T CB -0.115 68.719 68.868 -0.056 0.000 1.070 127 T HN 1.346 nan 8.240 nan 0.000 0.561 128 A N 0.793 123.452 122.820 -0.269 0.000 2.872 128 A HA -0.136 4.049 4.320 -0.225 0.000 0.273 128 A C 0.832 178.383 177.584 -0.055 0.000 1.442 128 A CA 0.595 52.518 52.037 -0.190 0.000 0.801 128 A CB -2.957 16.011 19.000 -0.053 0.000 1.031 128 A HN 1.110 nan 8.150 nan 0.000 0.582 129 F N -4.302 115.638 119.950 -0.018 0.000 3.084 129 F HA -0.269 4.173 4.527 -0.142 0.000 0.286 129 F C 1.076 176.905 175.800 0.048 0.000 0.855 129 F CA 1.412 59.417 58.000 0.009 0.000 1.091 129 F CB -1.924 37.060 39.000 -0.027 0.000 1.177 129 F HN 0.416 nan 8.300 nan 0.000 0.542 130 L N -1.613 119.693 121.223 0.138 0.000 2.638 130 L HA 0.174 4.379 4.340 -0.225 0.000 0.232 130 L C 1.358 178.282 176.870 0.090 0.000 1.099 130 L CA 0.279 55.192 54.840 0.122 0.000 0.883 130 L CB 0.107 42.201 42.059 0.058 0.000 1.136 130 L HN -0.062 nan 8.230 nan 0.000 0.492 131 R N -0.588 119.959 120.500 0.077 0.000 2.854 131 R HA 0.330 4.535 4.340 -0.225 0.000 0.271 131 R C -1.534 174.896 176.300 0.218 0.000 0.996 131 R CA -0.561 55.523 56.100 -0.026 0.000 0.961 131 R CB 1.410 31.687 30.300 -0.038 0.000 1.182 131 R HN -0.163 nan 8.270 nan 0.000 0.479 132 W N 1.084 122.384 121.300 0.001 0.000 2.438 132 W HA 0.511 5.028 4.660 -0.238 0.000 0.324 132 W C 0.341 176.972 176.519 0.187 0.000 1.119 132 W CA -0.802 56.530 57.345 -0.021 0.000 1.221 132 W CB 0.373 29.552 29.460 -0.469 0.000 1.253 132 W HN 0.270 nan 8.180 nan 0.000 0.555 133 K N 3.427 124.115 120.400 0.480 0.000 2.345 133 K HA 0.142 4.327 4.320 -0.225 0.000 0.255 133 K C -0.090 176.807 176.600 0.495 0.000 0.934 133 K CA -0.507 56.056 56.287 0.460 0.000 0.801 133 K CB 1.334 34.075 32.500 0.402 0.000 1.137 133 K HN 0.543 nan 8.250 nan 0.000 0.424 134 D N 3.254 123.930 120.400 0.461 0.000 2.443 134 D HA -0.043 4.462 4.640 -0.225 0.000 0.239 134 D C -0.771 175.770 176.300 0.402 0.000 1.136 134 D CA 0.459 54.715 54.000 0.426 0.000 0.879 134 D CB 0.621 41.554 40.800 0.222 0.000 1.195 134 D HN 0.401 nan 8.370 nan 0.000 0.443 135 Y N 0.600 121.064 120.300 0.273 0.000 2.552 135 Y HA 0.141 4.547 4.550 -0.239 0.000 0.337 135 Y C -0.247 175.822 175.900 0.282 0.000 1.094 135 Y CA -1.221 56.989 58.100 0.184 0.000 1.028 135 Y CB 1.685 40.212 38.460 0.111 0.000 1.321 135 Y HN 0.407 nan 8.280 nan 0.000 0.456 136 N N 2.743 121.447 118.700 0.006 0.000 2.417 136 N HA -0.057 4.548 4.740 -0.225 0.000 0.272 136 N C 0.697 176.467 175.510 0.433 0.000 1.304 136 N CA 0.548 53.661 53.050 0.106 0.000 0.906 136 N CB 0.614 39.075 38.487 -0.043 0.000 1.135 136 N HN 0.840 nan 8.380 nan 0.000 0.483 137 c N 3.348 122.122 118.600 0.290 0.000 2.403 137 c HA -0.146 4.289 4.570 -0.225 0.000 0.279 137 c C 1.945 176.205 174.090 0.283 0.000 1.269 137 c CA 0.760 57.201 56.329 0.186 0.000 1.774 137 c CB -1.348 41.154 42.510 -0.014 0.000 1.993 137 c HN 0.779 nan 8.230 nan 0.000 0.496 138 N N -0.042 118.811 118.700 0.255 0.000 2.494 138 N HA 0.034 4.639 4.740 -0.225 0.000 0.182 138 N C 0.187 175.883 175.510 0.311 0.000 1.076 138 N CA 0.042 53.229 53.050 0.229 0.000 0.908 138 N CB 0.109 38.681 38.487 0.141 0.000 0.967 138 N HN 0.276 nan 8.380 nan 0.000 0.449 139 V N 1.985 122.165 119.914 0.443 0.000 2.637 139 V HA 0.067 4.052 4.120 -0.225 0.000 0.296 139 V C 0.644 177.054 176.094 0.526 0.000 1.046 139 V CA -0.125 62.428 62.300 0.422 0.000 1.066 139 V CB 0.883 32.968 31.823 0.436 0.000 0.968 139 V HN 0.222 nan 8.190 nan 0.000 0.483 140 R N 5.206 125.923 120.500 0.361 0.000 2.234 140 R HA 0.667 4.872 4.340 -0.225 0.000 0.324 140 R C -0.915 175.546 176.300 0.267 0.000 1.054 140 R CA -0.272 56.041 56.100 0.354 0.000 0.912 140 R CB 0.587 31.036 30.300 0.248 0.000 1.030 140 R HN 0.560 nan 8.270 nan 0.000 0.455 141 L N 3.913 125.282 121.223 0.244 0.000 2.409 141 L HA 0.553 4.758 4.340 -0.225 0.000 0.255 141 L C -2.428 174.513 176.870 0.119 0.000 1.027 141 L CA -2.714 52.120 54.840 -0.010 0.000 0.834 141 L CB 2.577 44.280 42.059 -0.594 0.000 1.426 141 L HN 0.322 nan 8.230 nan 0.000 0.411 142 P HA 0.209 nan 4.420 nan 0.000 0.273 142 P C -1.824 175.573 177.300 0.161 0.000 1.250 142 P CA 0.052 63.079 63.100 -0.121 0.000 0.793 142 P CB 0.385 31.764 31.700 -0.535 0.000 1.011 143 Y N -3.474 116.863 120.300 0.062 0.000 2.656 143 Y HA 0.695 5.108 4.550 -0.228 0.000 0.334 143 Y C -1.786 174.216 175.900 0.170 0.000 1.179 143 Y CA -1.482 56.715 58.100 0.162 0.000 1.050 143 Y CB 0.373 38.974 38.460 0.234 0.000 1.308 143 Y HN 0.006 nan 8.280 nan 0.000 0.456 144 V N 1.693 121.780 119.914 0.288 0.000 2.495 144 V HA 0.524 4.509 4.120 -0.225 0.000 0.298 144 V C -0.473 175.811 176.094 0.317 0.000 1.031 144 V CA -0.643 61.787 62.300 0.216 0.000 0.871 144 V CB 1.324 33.227 31.823 0.135 0.000 0.988 144 V HN 1.030 nan 8.190 nan 0.000 0.432 145 c N 4.321 123.142 118.600 0.367 0.000 2.391 145 c HA 0.651 5.086 4.570 -0.225 0.000 0.339 145 c C 0.129 174.374 174.090 0.258 0.000 1.205 145 c CA -0.896 55.633 56.329 0.334 0.000 1.937 145 c CB 1.107 43.877 42.510 0.434 0.000 2.341 145 c HN 0.921 nan 8.230 nan 0.000 0.516 146 K N 2.267 122.724 120.400 0.096 0.000 2.426 146 K HA 0.724 4.909 4.320 -0.225 0.000 0.254 146 K C -1.154 175.445 176.600 -0.002 0.000 0.936 146 K CA -0.246 55.888 56.287 -0.255 0.000 0.801 146 K CB 0.871 33.095 32.500 -0.460 0.000 1.139 146 K HN 0.706 nan 8.250 nan 0.000 0.424 147 F N -0.791 119.050 119.950 -0.182 0.000 0.000 147 F HA 0.562 4.953 4.527 -0.227 0.000 0.000 147 F C -0.864 174.967 175.800 0.051 0.000 0.000 147 F CA -1.019 56.962 58.000 -0.032 0.000 0.000 147 F CB 0.946 39.936 39.000 -0.016 0.000 0.000 147 F HN 0.376 nan 8.300 nan 0.000 0.000 148 T N -1.523 113.153 114.554 0.204 0.000 2.932 148 T HA 0.686 4.901 4.350 -0.225 0.000 0.289 148 T C -1.506 173.267 174.700 0.122 0.000 1.039 148 T CA -0.323 61.792 62.100 0.025 0.000 1.024 148 T CB 2.241 71.113 68.868 0.006 0.000 1.090 148 T HN 0.896 nan 8.240 nan 0.000 0.496 149 D N 0.000 120.409 120.400 0.015 0.000 6.856 149 D HA 0.000 4.505 4.640 -0.225 0.000 0.175 149 D CA 0.000 54.043 54.000 0.072 0.000 0.868 149 D CB 0.000 40.846 40.800 0.077 0.000 0.688 149 D HN 0.000 nan 8.370 nan 0.000 0.683