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 1ozb_1_H DATA FIRST_RESID 16 DATA SEQUENCE PVLQIQRIYV KDVSFEAPNL PHIFQQEWKP KLGFDLSTET TQVGDDLYEV DATA SEQUENCE VLNISVETTL EDSGDVAFIC EVKQAGVFTI SGLEDVQMAH CLTSQCPNML DATA SEQUENCE FPYARELVSN LVNRGTFPAL NLSPVNFDAL FVEYMN 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 16 P HA 0.000 nan 4.420 nan 0.000 0.216 16 P C 0.000 177.312 177.300 0.020 0.000 1.155 16 P CA 0.000 63.108 63.100 0.013 0.000 0.800 16 P CB 0.000 31.703 31.700 0.005 0.000 0.726 17 V N 1.825 121.756 119.914 0.027 0.000 2.777 17 V HA 0.775 4.895 4.120 0.000 0.000 0.306 17 V C -1.081 175.044 176.094 0.051 0.000 1.112 17 V CA -0.691 61.633 62.300 0.039 0.000 0.917 17 V CB 2.008 33.859 31.823 0.047 0.000 1.018 17 V HN 0.986 nan 8.190 nan 0.000 0.426 18 L N 4.454 125.713 121.223 0.060 0.000 2.518 18 L HA 0.772 5.112 4.340 0.000 0.000 0.262 18 L C -0.872 176.066 176.870 0.113 0.000 0.982 18 L CA 0.034 54.928 54.840 0.089 0.000 0.873 18 L CB 1.628 43.723 42.059 0.059 0.000 1.198 18 L HN 0.787 nan 8.230 nan 0.000 0.427 19 Q N 3.507 123.389 119.800 0.137 0.000 2.375 19 Q HA 0.604 4.944 4.340 0.000 0.000 0.271 19 Q C -1.533 174.506 176.000 0.064 0.000 1.074 19 Q CA -0.496 55.361 55.803 0.090 0.000 0.808 19 Q CB 2.284 31.051 28.738 0.048 0.000 1.327 19 Q HN 0.649 nan 8.270 nan 0.000 0.441 20 I N 2.993 123.526 120.570 -0.061 0.000 2.325 20 I HA 0.207 4.377 4.170 0.000 0.000 0.291 20 I C 0.618 176.589 176.117 -0.243 0.000 1.019 20 I CA 0.501 61.600 61.300 -0.335 0.000 1.302 20 I CB 1.251 39.027 38.000 -0.374 0.000 1.401 20 I HN 0.887 nan 8.210 nan 0.000 0.485 21 Q N 6.870 126.513 119.800 -0.262 0.000 2.259 21 Q HA 0.215 4.555 4.340 0.000 0.000 0.201 21 Q C 0.287 176.205 176.000 -0.137 0.000 0.938 21 Q CA 0.371 56.090 55.803 -0.140 0.000 0.872 21 Q CB 0.506 29.201 28.738 -0.071 0.000 0.971 21 Q HN 0.686 nan 8.270 nan 0.000 0.494 22 R N -0.034 120.342 120.500 -0.206 0.000 2.579 22 R HA 0.418 4.758 4.340 0.000 0.000 0.260 22 R C -1.945 174.196 176.300 -0.266 0.000 1.103 22 R CA -0.382 55.644 56.100 -0.124 0.000 0.942 22 R CB 1.311 31.647 30.300 0.060 0.000 1.251 22 R HN 0.136 nan 8.270 nan 0.000 0.450 23 I N 5.440 125.854 120.570 -0.260 0.000 2.406 23 I HA 0.478 4.648 4.170 0.000 0.000 0.290 23 I C -1.060 174.932 176.117 -0.209 0.000 0.999 23 I CA -0.840 60.206 61.300 -0.425 0.000 1.124 23 I CB 1.349 38.993 38.000 -0.593 0.000 1.289 23 I HN 0.635 nan 8.210 nan 0.000 0.441 24 Y N 3.721 123.935 120.300 -0.143 0.000 2.689 24 Y HA 0.706 5.256 4.550 0.000 0.000 0.333 24 Y C -1.492 174.381 175.900 -0.044 0.000 1.208 24 Y CA -1.455 56.597 58.100 -0.080 0.000 1.055 24 Y CB 0.689 39.113 38.460 -0.061 0.000 1.304 24 Y HN 0.104 nan 8.280 nan 0.000 0.455 25 V N 2.634 122.699 119.914 0.251 0.000 2.394 25 V HA 0.333 4.453 4.120 0.000 0.000 0.282 25 V C 0.281 176.508 176.094 0.222 0.000 1.031 25 V CA -0.637 61.765 62.300 0.171 0.000 0.881 25 V CB 1.406 33.290 31.823 0.102 0.000 0.982 25 V HN 0.907 nan 8.190 nan 0.000 0.451 26 K N 2.246 122.763 120.400 0.196 0.000 2.242 26 K HA 0.190 4.510 4.320 0.000 0.000 0.200 26 K C 0.000 176.656 176.600 0.093 0.000 1.050 26 K CA 0.492 56.873 56.287 0.158 0.000 0.981 26 K CB 0.388 32.987 32.500 0.165 0.000 0.795 26 K HN 0.761 nan 8.250 nan 0.000 0.477 27 D N -0.284 120.168 120.400 0.086 0.000 2.837 27 D HA 0.301 4.941 4.640 0.000 0.000 0.220 27 D C -1.862 174.482 176.300 0.074 0.000 1.236 27 D CA -0.539 53.504 54.000 0.070 0.000 0.838 27 D CB 2.072 42.910 40.800 0.063 0.000 1.647 27 D HN -0.285 nan 8.370 nan 0.000 0.486 28 V N 1.949 121.906 119.914 0.073 0.000 2.888 28 V HA 0.797 4.917 4.120 0.000 0.000 0.309 28 V C -0.985 175.167 176.094 0.095 0.000 1.114 28 V CA -0.612 61.739 62.300 0.085 0.000 0.940 28 V CB 2.026 33.896 31.823 0.078 0.000 1.021 28 V HN 0.581 nan 8.190 nan 0.000 0.426 29 S N 3.883 119.656 115.700 0.122 0.000 2.566 29 S HA 0.785 5.255 4.470 0.000 0.000 0.273 29 S C -1.829 172.894 174.600 0.205 0.000 1.157 29 S CA -0.381 57.900 58.200 0.135 0.000 0.938 29 S CB 1.189 64.443 63.200 0.090 0.000 1.087 29 S HN 0.724 nan 8.310 nan 0.000 0.474 30 F N 3.233 123.214 119.950 0.052 0.000 2.573 30 F HA 0.614 5.141 4.527 0.000 0.000 0.316 30 F C -0.928 174.921 175.800 0.081 0.000 1.148 30 F CA -0.271 57.764 58.000 0.058 0.000 0.940 30 F CB 1.515 40.531 39.000 0.026 0.000 1.214 30 F HN 0.619 nan 8.300 nan 0.000 0.448 31 E N 4.377 124.377 120.200 -0.333 0.000 2.272 31 E HA 0.712 5.062 4.350 0.000 0.000 0.269 31 E C -1.340 175.142 176.600 -0.195 0.000 0.877 31 E CA -1.187 55.142 56.400 -0.118 0.000 0.755 31 E CB 2.133 31.803 29.700 -0.050 0.000 1.192 31 E HN 0.611 nan 8.360 nan 0.000 0.422 32 A N 4.080 126.945 122.820 0.075 0.000 3.030 32 A HA 0.389 4.709 4.320 0.000 0.000 0.335 32 A C -2.112 175.549 177.584 0.127 0.000 1.089 32 A CA -1.219 50.935 52.037 0.196 0.000 0.807 32 A CB 0.201 19.506 19.000 0.509 0.000 1.099 32 A HN 0.403 nan 8.150 nan 0.000 0.474 33 P HA -0.134 nan 4.420 nan 0.000 0.215 33 P C 0.392 177.714 177.300 0.037 0.000 1.157 33 P CA 1.214 64.341 63.100 0.046 0.000 0.874 33 P CB 0.161 31.872 31.700 0.019 0.000 0.790 34 N N 0.052 118.719 118.700 -0.054 0.000 2.758 34 N HA 0.150 4.890 4.740 0.000 0.000 0.293 34 N C -0.236 174.946 175.510 -0.547 0.000 1.273 34 N CA 0.182 53.069 53.050 -0.271 0.000 1.022 34 N CB 0.003 38.289 38.487 -0.335 0.000 1.334 34 N HN 0.241 nan 8.380 nan 0.000 0.519 35 L N 1.096 122.211 121.223 -0.179 0.000 2.344 35 L HA 0.439 4.779 4.340 0.000 0.000 0.272 35 L C -1.006 175.961 176.870 0.161 0.000 1.035 35 L CA -1.444 53.320 54.840 -0.126 0.000 0.807 35 L CB 1.675 43.753 42.059 0.031 0.000 1.237 35 L HN -0.065 nan 8.230 nan 0.000 0.442 36 P HA 0.016 nan 4.420 nan 0.000 0.261 36 P C 0.955 178.397 177.300 0.236 0.000 1.268 36 P CA 0.398 63.687 63.100 0.314 0.000 0.833 36 P CB 0.050 31.974 31.700 0.374 0.000 1.231 37 H N 0.272 119.383 119.070 0.069 0.000 2.387 37 H HA -0.074 4.482 4.556 0.000 0.000 0.299 37 H C 1.867 177.209 175.328 0.024 0.000 1.099 37 H CA 0.625 56.708 56.048 0.059 0.000 1.315 37 H CB -1.284 28.501 29.762 0.040 0.000 1.380 37 H HN 0.166 nan 8.280 nan 0.000 0.513 38 I N 0.575 120.900 120.570 -0.407 0.000 2.657 38 I HA -0.226 3.944 4.170 0.000 0.000 0.261 38 I C 1.374 177.436 176.117 -0.093 0.000 1.212 38 I CA 0.751 61.891 61.300 -0.268 0.000 1.453 38 I CB -0.363 37.431 38.000 -0.344 0.000 1.092 38 I HN 0.002 nan 8.210 nan 0.000 0.452 39 F N 0.173 120.163 119.950 0.067 0.000 2.699 39 F HA -0.106 4.421 4.527 0.000 0.000 0.298 39 F C 2.233 178.085 175.800 0.086 0.000 1.154 39 F CA 0.479 58.520 58.000 0.068 0.000 1.457 39 F CB -0.106 38.889 39.000 -0.010 0.000 1.106 39 F HN 0.164 nan 8.300 nan 0.000 0.585 40 Q N -0.392 119.546 119.800 0.229 0.000 2.356 40 Q HA 0.053 4.393 4.340 0.000 0.000 0.205 40 Q C 0.445 176.533 176.000 0.147 0.000 0.901 40 Q CA 0.068 55.975 55.803 0.174 0.000 0.938 40 Q CB 0.298 29.125 28.738 0.149 0.000 1.081 40 Q HN 0.464 nan 8.270 nan 0.000 0.517 41 Q N 0.734 120.624 119.800 0.150 0.000 2.317 41 Q HA 0.153 4.493 4.340 0.000 0.000 0.229 41 Q C -0.541 175.557 176.000 0.164 0.000 0.984 41 Q CA -0.155 55.722 55.803 0.123 0.000 0.911 41 Q CB 0.866 29.657 28.738 0.087 0.000 1.217 41 Q HN 0.090 nan 8.270 nan 0.000 0.501 42 E N 1.065 121.337 120.200 0.120 0.000 2.324 42 E HA -0.057 4.293 4.350 0.000 0.000 0.271 42 E C -0.917 175.785 176.600 0.169 0.000 1.028 42 E CA -0.101 56.384 56.400 0.141 0.000 0.890 42 E CB 0.550 30.298 29.700 0.080 0.000 1.004 42 E HN 0.503 nan 8.360 nan 0.000 0.431 43 W N 6.016 127.355 121.300 0.065 0.000 2.160 43 W HA 0.027 4.687 4.660 0.000 0.000 0.464 43 W C -0.753 175.794 176.519 0.047 0.000 0.914 43 W CA -0.048 57.341 57.345 0.074 0.000 1.742 43 W CB -0.119 29.405 29.460 0.106 0.000 1.780 43 W HN 0.335 nan 8.180 nan 0.000 0.307 44 K N 6.331 126.517 120.400 -0.357 0.000 2.533 44 K HA 0.209 4.529 4.320 0.000 0.000 0.207 44 K C -2.237 174.053 176.600 -0.516 0.000 1.052 44 K CA -1.560 54.537 56.287 -0.317 0.000 1.030 44 K CB 0.996 33.398 32.500 -0.163 0.000 1.522 44 K HN 0.105 nan 8.250 nan 0.000 0.543 45 P HA 0.038 nan 4.420 nan 0.000 0.271 45 P C -1.001 176.086 177.300 -0.355 0.000 1.216 45 P CA -0.238 62.447 63.100 -0.692 0.000 0.771 45 P CB 0.963 32.247 31.700 -0.693 0.000 0.864 46 K N 3.340 123.546 120.400 -0.323 0.000 2.559 46 K HA 0.340 4.660 4.320 0.000 0.000 0.249 46 K C -1.070 175.412 176.600 -0.196 0.000 0.958 46 K CA -0.923 55.240 56.287 -0.207 0.000 0.901 46 K CB 0.656 33.046 32.500 -0.183 0.000 1.124 46 K HN 0.290 nan 8.250 nan 0.000 0.437 47 L N 3.611 124.755 121.223 -0.130 0.000 2.265 47 L HA 0.532 4.872 4.340 0.000 0.000 0.288 47 L C -0.248 176.607 176.870 -0.025 0.000 1.058 47 L CA 0.247 55.033 54.840 -0.089 0.000 0.809 47 L CB 1.259 43.294 42.059 -0.039 0.000 1.179 47 L HN 0.655 nan 8.230 nan 0.000 0.429 48 G N 4.601 113.394 108.800 -0.013 0.000 2.370 48 G HA2 0.465 4.425 3.960 0.000 0.000 0.317 48 G HA3 0.465 4.425 3.960 0.000 0.000 0.317 48 G C -1.607 173.386 174.900 0.155 0.000 1.162 48 G CA -0.294 44.830 45.100 0.039 0.000 0.922 48 G HN 0.491 nan 8.290 nan 0.000 0.454 49 F N 2.912 122.859 119.950 -0.005 0.000 2.460 49 F HA 0.467 4.994 4.527 0.000 0.000 0.341 49 F C -0.955 174.859 175.800 0.023 0.000 1.130 49 F CA -1.383 56.632 58.000 0.026 0.000 0.962 49 F CB 1.908 40.933 39.000 0.042 0.000 1.171 49 F HN 0.310 nan 8.300 nan 0.000 0.436 50 D N 6.865 126.993 120.400 -0.452 0.000 2.350 50 D HA 0.550 5.190 4.640 0.000 0.000 0.245 50 D C -1.217 174.694 176.300 -0.650 0.000 1.036 50 D CA -0.253 53.487 54.000 -0.434 0.000 0.848 50 D CB 2.975 43.662 40.800 -0.188 0.000 1.307 50 D HN 0.646 nan 8.370 nan 0.000 0.469 51 L N 0.822 121.766 121.223 -0.466 0.000 2.466 51 L HA 0.604 4.944 4.340 0.000 0.000 0.258 51 L C -1.379 175.423 176.870 -0.114 0.000 0.973 51 L CA -0.165 54.490 54.840 -0.307 0.000 0.826 51 L CB 1.924 43.775 42.059 -0.346 0.000 1.372 51 L HN 0.612 nan 8.230 nan 0.000 0.409 52 S N 0.979 116.668 115.700 -0.018 0.000 2.578 52 S HA 0.786 5.256 4.470 0.000 0.000 0.272 52 S C -0.972 173.659 174.600 0.051 0.000 1.145 52 S CA -0.018 58.190 58.200 0.015 0.000 0.835 52 S CB 1.741 64.936 63.200 -0.007 0.000 1.104 52 S HN 0.983 nan 8.310 nan 0.000 0.458 53 T N -1.374 113.200 114.554 0.033 0.000 2.906 53 T HA 0.879 5.229 4.350 0.000 0.000 0.295 53 T C -1.273 173.413 174.700 -0.024 0.000 1.075 53 T CA -0.639 61.468 62.100 0.011 0.000 1.005 53 T CB 1.758 70.621 68.868 -0.009 0.000 1.136 53 T HN 1.149 nan 8.240 nan 0.000 0.498 54 E N 0.220 120.404 120.200 -0.026 0.000 2.352 54 E HA 0.607 4.957 4.350 0.000 0.000 0.280 54 E C -1.423 175.165 176.600 -0.021 0.000 0.930 54 E CA -1.050 55.336 56.400 -0.024 0.000 0.765 54 E CB 1.866 31.569 29.700 0.004 0.000 1.219 54 E HN 0.553 nan 8.360 nan 0.000 0.434 55 T N 1.266 115.808 114.554 -0.019 0.000 2.932 55 T HA 0.680 5.030 4.350 0.000 0.000 0.289 55 T C -0.825 173.913 174.700 0.064 0.000 1.039 55 T CA -0.625 61.482 62.100 0.012 0.000 1.024 55 T CB 1.822 70.673 68.868 -0.029 0.000 1.090 55 T HN 0.527 nan 8.240 nan 0.000 0.496 56 T N 1.970 116.592 114.554 0.112 0.000 3.172 56 T HA 0.295 4.645 4.350 0.000 0.000 0.320 56 T C -0.967 173.815 174.700 0.136 0.000 1.085 56 T CA -0.692 61.474 62.100 0.110 0.000 1.052 56 T CB 1.855 70.770 68.868 0.078 0.000 1.107 56 T HN 0.578 nan 8.240 nan 0.000 0.458 57 Q N 2.105 121.971 119.800 0.111 0.000 2.293 57 Q HA 0.432 4.772 4.340 0.000 0.000 0.263 57 Q C 0.088 176.028 176.000 -0.100 0.000 1.002 57 Q CA -0.134 55.620 55.803 -0.082 0.000 0.910 57 Q CB 0.890 29.569 28.738 -0.097 0.000 1.185 57 Q HN 0.547 nan 8.270 nan 0.000 0.401 58 V N 3.396 123.222 119.914 -0.146 0.000 3.276 58 V HA 0.497 4.617 4.120 0.000 0.000 0.319 58 V C 0.033 176.066 176.094 -0.101 0.000 1.427 58 V CA 0.917 63.172 62.300 -0.074 0.000 1.102 58 V CB 0.356 32.173 31.823 -0.010 0.000 1.020 58 V HN 0.878 nan 8.190 nan 0.000 0.456 59 G N -0.456 108.238 108.800 -0.177 0.000 2.321 59 G HA2 0.233 4.193 3.960 0.000 0.000 0.296 59 G HA3 0.233 4.193 3.960 0.000 0.000 0.296 59 G C -2.021 172.761 174.900 -0.196 0.000 1.287 59 G CA -0.705 44.310 45.100 -0.142 0.000 0.846 59 G HN 0.095 nan 8.290 nan 0.000 0.508 60 D N 1.279 121.608 120.400 -0.119 0.000 2.346 60 D HA 0.429 5.069 4.640 0.000 0.000 0.260 60 D C -0.085 176.154 176.300 -0.101 0.000 1.252 60 D CA 0.676 54.619 54.000 -0.095 0.000 0.895 60 D CB 0.751 41.526 40.800 -0.041 0.000 1.097 60 D HN 0.444 nan 8.370 nan 0.000 0.489 61 D N 0.776 121.100 120.400 -0.126 0.000 3.059 61 D HA -0.197 4.443 4.640 0.000 0.000 0.220 61 D C -0.572 175.692 176.300 -0.060 0.000 1.169 61 D CA 0.683 54.692 54.000 0.015 0.000 0.902 61 D CB -1.122 39.729 40.800 0.085 0.000 1.116 61 D HN 0.422 nan 8.370 nan 0.000 0.417 62 L N 0.586 121.594 121.223 -0.359 0.000 2.305 62 L HA 0.443 4.783 4.340 0.000 0.000 0.284 62 L C -0.606 175.985 176.870 -0.464 0.000 1.013 62 L CA -0.788 53.921 54.840 -0.219 0.000 0.819 62 L CB 0.918 42.907 42.059 -0.117 0.000 1.227 62 L HN -0.129 nan 8.230 nan 0.000 0.417 63 Y N 1.263 121.615 120.300 0.087 0.000 2.425 63 Y HA 0.331 4.881 4.550 0.000 0.000 0.344 63 Y C 0.000 175.975 175.900 0.125 0.000 0.969 63 Y CA -0.888 57.257 58.100 0.074 0.000 1.052 63 Y CB 1.909 40.384 38.460 0.024 0.000 1.215 63 Y HN 0.438 nan 8.280 nan 0.000 0.451 64 E N 2.914 123.248 120.200 0.223 0.000 2.109 64 E HA 0.504 4.854 4.350 0.000 0.000 0.278 64 E C -1.588 175.097 176.600 0.143 0.000 0.954 64 E CA -0.511 56.000 56.400 0.184 0.000 0.779 64 E CB 1.059 30.850 29.700 0.151 0.000 1.093 64 E HN 0.521 nan 8.360 nan 0.000 0.401 65 V N 5.008 125.010 119.914 0.146 0.000 2.394 65 V HA 0.275 4.395 4.120 0.000 0.000 0.282 65 V C -0.066 176.042 176.094 0.025 0.000 1.031 65 V CA -0.747 61.572 62.300 0.032 0.000 0.881 65 V CB 1.477 33.242 31.823 -0.097 0.000 0.982 65 V HN 0.458 nan 8.190 nan 0.000 0.451 66 V N 6.010 125.927 119.914 0.006 0.000 2.448 66 V HA 0.451 4.571 4.120 0.000 0.000 0.295 66 V C -0.419 175.687 176.094 0.020 0.000 1.025 66 V CA -0.648 61.660 62.300 0.013 0.000 0.859 66 V CB 1.700 33.543 31.823 0.033 0.000 0.988 66 V HN 0.650 nan 8.190 nan 0.000 0.431 67 L N 5.624 126.872 121.223 0.041 0.000 2.265 67 L HA 0.560 4.900 4.340 0.000 0.000 0.289 67 L C -0.146 176.784 176.870 0.101 0.000 1.033 67 L CA 0.067 54.963 54.840 0.093 0.000 0.814 67 L CB 0.955 43.098 42.059 0.139 0.000 1.203 67 L HN 0.599 nan 8.230 nan 0.000 0.423 68 N N 7.097 125.851 118.700 0.090 0.000 2.425 68 N HA 0.450 5.190 4.740 0.000 0.000 0.268 68 N C -0.930 174.616 175.510 0.060 0.000 0.991 68 N CA -0.136 52.953 53.050 0.065 0.000 0.931 68 N CB 1.947 40.454 38.487 0.034 0.000 1.130 68 N HN 0.535 nan 8.380 nan 0.000 0.493 69 I N 0.692 121.308 120.570 0.078 0.000 2.466 69 I HA 0.181 4.351 4.170 0.000 0.000 0.289 69 I C -0.188 175.967 176.117 0.063 0.000 1.026 69 I CA -0.551 60.792 61.300 0.072 0.000 1.078 69 I CB 1.985 40.128 38.000 0.238 0.000 1.249 69 I HN 0.285 nan 8.210 nan 0.000 0.429 70 S N 5.649 121.339 115.700 -0.017 0.000 2.519 70 S HA 0.735 5.205 4.470 0.000 0.000 0.309 70 S C -1.053 173.618 174.600 0.118 0.000 1.100 70 S CA -0.435 57.785 58.200 0.034 0.000 1.059 70 S CB 1.267 64.453 63.200 -0.024 0.000 1.008 70 S HN 0.315 nan 8.310 nan 0.000 0.478 71 V N 4.921 124.947 119.914 0.187 0.000 2.577 71 V HA 0.566 4.686 4.120 0.000 0.000 0.303 71 V C -0.438 175.736 176.094 0.134 0.000 1.042 71 V CA -0.640 61.813 62.300 0.254 0.000 0.872 71 V CB 1.685 33.729 31.823 0.369 0.000 0.998 71 V HN 0.913 nan 8.190 nan 0.000 0.423 72 E N 2.570 122.785 120.200 0.025 0.000 2.246 72 E HA 0.631 4.981 4.350 0.000 0.000 0.266 72 E C -1.279 175.148 176.600 -0.289 0.000 0.880 72 E CA -0.411 55.910 56.400 -0.133 0.000 0.762 72 E CB 2.041 31.680 29.700 -0.101 0.000 1.180 72 E HN 0.645 nan 8.360 nan 0.000 0.416 73 T N 3.117 117.304 114.554 -0.612 0.000 2.812 73 T HA 0.462 4.812 4.350 0.000 0.000 0.282 73 T C -0.698 173.666 174.700 -0.559 0.000 0.990 73 T CA -0.635 61.059 62.100 -0.675 0.000 0.960 73 T CB 1.433 69.643 68.868 -1.097 0.000 0.948 73 T HN 0.560 nan 8.240 nan 0.000 0.438 74 T N 0.902 115.210 114.554 -0.409 0.000 2.907 74 T HA 0.717 5.067 4.350 0.000 0.000 0.292 74 T C -0.821 173.660 174.700 -0.364 0.000 1.043 74 T CA -0.998 60.905 62.100 -0.328 0.000 1.003 74 T CB 1.067 69.802 68.868 -0.223 0.000 1.084 74 T HN 0.145 nan 8.240 nan 0.000 0.483 75 L N 2.442 123.477 121.223 -0.313 0.000 2.265 75 L HA 0.409 4.749 4.340 0.000 0.000 0.288 75 L C 1.570 178.317 176.870 -0.206 0.000 1.058 75 L CA 0.035 54.685 54.840 -0.317 0.000 0.809 75 L CB 0.481 42.396 42.059 -0.240 0.000 1.179 75 L HN 0.864 nan 8.230 nan 0.000 0.429 76 E N 1.271 121.352 120.200 -0.197 0.000 2.058 76 E HA -0.225 4.125 4.350 0.000 0.000 0.194 76 E C 0.434 176.979 176.600 -0.092 0.000 0.997 76 E CA 1.702 58.023 56.400 -0.132 0.000 0.801 76 E CB 0.117 29.744 29.700 -0.121 0.000 0.746 76 E HN 0.780 nan 8.360 nan 0.000 0.450 77 D N -0.494 119.858 120.400 -0.080 0.000 2.396 77 D HA -0.049 4.591 4.640 0.000 0.000 0.255 77 D C 0.637 176.914 176.300 -0.039 0.000 1.224 77 D CA 0.661 54.632 54.000 -0.049 0.000 0.894 77 D CB 0.042 40.822 40.800 -0.033 0.000 0.939 77 D HN 0.130 nan 8.370 nan 0.000 0.506 78 S N -3.747 111.923 115.700 -0.051 0.000 2.067 78 S HA 0.288 4.758 4.470 0.000 0.000 0.249 78 S C 1.737 176.308 174.600 -0.048 0.000 0.916 78 S CA 0.040 58.217 58.200 -0.038 0.000 1.458 78 S CB -0.275 62.908 63.200 -0.028 0.000 1.037 78 S HN 0.671 nan 8.310 nan 0.000 0.483 79 G N 2.102 110.858 108.800 -0.072 0.000 2.212 79 G HA2 -0.243 3.717 3.960 0.000 0.000 0.266 79 G HA3 -0.243 3.717 3.960 0.000 0.000 0.266 79 G C -0.401 174.448 174.900 -0.084 0.000 0.978 79 G CA 0.399 45.452 45.100 -0.078 0.000 0.632 79 G HN 0.634 nan 8.290 nan 0.000 0.537 80 D N 0.313 120.667 120.400 -0.077 0.000 2.423 80 D HA 0.349 4.989 4.640 0.000 0.000 0.238 80 D C 0.813 177.045 176.300 -0.114 0.000 1.142 80 D CA -0.049 53.906 54.000 -0.074 0.000 0.884 80 D CB 1.393 42.159 40.800 -0.056 0.000 1.199 80 D HN 0.147 nan 8.370 nan 0.000 0.438 81 V N 2.138 121.988 119.914 -0.107 0.000 2.455 81 V HA 0.233 4.353 4.120 0.000 0.000 0.273 81 V C 1.264 177.273 176.094 -0.141 0.000 1.045 81 V CA 0.044 62.257 62.300 -0.146 0.000 0.976 81 V CB 0.934 32.687 31.823 -0.117 0.000 0.993 81 V HN 0.741 nan 8.190 nan 0.000 0.475 82 A N 6.041 128.728 122.820 -0.221 0.000 1.855 82 A HA 0.358 4.678 4.320 0.000 0.000 0.213 82 A C 0.514 178.016 177.584 -0.137 0.000 1.195 82 A CA 1.240 53.213 52.037 -0.106 0.000 0.610 82 A CB 0.063 18.957 19.000 -0.177 0.000 0.837 82 A HN 1.048 nan 8.150 nan 0.000 0.444 83 F N -3.243 116.474 119.950 -0.387 0.000 2.703 83 F HA 0.733 5.260 4.527 0.000 0.000 0.308 83 F C -1.467 174.068 175.800 -0.441 0.000 1.126 83 F CA -1.994 55.683 58.000 -0.538 0.000 0.959 83 F CB 0.654 39.089 39.000 -0.941 0.000 1.297 83 F HN -0.047 nan 8.300 nan 0.000 0.441 84 I N 2.505 122.984 120.570 -0.152 0.000 2.465 84 I HA 0.529 4.699 4.170 0.000 0.000 0.291 84 I C -1.284 174.763 176.117 -0.116 0.000 1.014 84 I CA -0.834 60.415 61.300 -0.084 0.000 1.093 84 I CB 1.862 39.807 38.000 -0.090 0.000 1.267 84 I HN 0.919 nan 8.210 nan 0.000 0.431 85 C N 5.945 125.280 119.300 0.058 0.000 2.397 85 C HA 0.487 4.947 4.460 0.000 0.000 0.325 85 C C -0.579 174.493 174.990 0.135 0.000 1.201 85 C CA -0.203 58.885 59.018 0.117 0.000 1.377 85 C CB 0.881 28.765 27.740 0.241 0.000 2.038 85 C HN 0.816 nan 8.230 nan 0.000 0.457 86 E N 3.550 123.820 120.200 0.118 0.000 2.210 86 E HA 0.671 5.021 4.350 0.000 0.000 0.266 86 E C -1.262 175.402 176.600 0.106 0.000 0.883 86 E CA -0.475 55.985 56.400 0.099 0.000 0.761 86 E CB 2.264 32.005 29.700 0.068 0.000 1.156 86 E HN 0.510 nan 8.360 nan 0.000 0.412 87 V N 3.099 123.075 119.914 0.103 0.000 2.709 87 V HA 0.343 4.463 4.120 0.000 0.000 0.308 87 V C -0.591 175.554 176.094 0.084 0.000 1.062 87 V CA -0.807 61.551 62.300 0.096 0.000 0.901 87 V CB 2.122 34.005 31.823 0.101 0.000 1.003 87 V HN 0.540 nan 8.190 nan 0.000 0.425 88 K N 3.123 123.569 120.400 0.077 0.000 2.540 88 K HA 0.442 4.762 4.320 0.000 0.000 0.218 88 K C -0.590 176.048 176.600 0.064 0.000 1.017 88 K CA -0.502 55.828 56.287 0.070 0.000 1.029 88 K CB 0.939 33.481 32.500 0.070 0.000 1.348 88 K HN 0.689 nan 8.250 nan 0.000 0.508 89 Q N 2.330 122.161 119.800 0.052 0.000 2.279 89 Q HA 0.533 4.873 4.340 0.000 0.000 0.256 89 Q C -1.349 174.625 176.000 -0.043 0.000 0.937 89 Q CA -0.141 55.670 55.803 0.014 0.000 0.933 89 Q CB 1.587 30.346 28.738 0.035 0.000 1.189 89 Q HN 0.621 nan 8.270 nan 0.000 0.417 90 A N 2.455 125.171 122.820 -0.173 0.000 2.437 90 A HA 1.006 5.326 4.320 0.000 0.000 0.292 90 A C -0.602 176.656 177.584 -0.544 0.000 1.173 90 A CA -0.264 51.593 52.037 -0.300 0.000 0.785 90 A CB 1.826 20.640 19.000 -0.310 0.000 1.351 90 A HN 0.842 nan 8.150 nan 0.000 0.431 91 G N -1.151 107.406 108.800 -0.405 0.000 2.759 91 G HA2 0.556 4.516 3.960 0.000 0.000 0.297 91 G HA3 0.556 4.516 3.960 0.000 0.000 0.297 91 G C -1.845 172.935 174.900 -0.199 0.000 1.434 91 G CA -0.334 44.488 45.100 -0.463 0.000 0.980 91 G HN 0.963 nan 8.290 nan 0.000 0.531 92 V N 1.728 121.477 119.914 -0.276 0.000 2.370 92 V HA 0.640 4.760 4.120 0.000 0.000 0.279 92 V C -0.810 175.223 176.094 -0.101 0.000 1.029 92 V CA -0.420 61.879 62.300 -0.002 0.000 0.870 92 V CB 0.595 32.454 31.823 0.060 0.000 0.984 92 V HN 0.518 nan 8.190 nan 0.000 0.451 93 F N 1.577 121.544 119.950 0.028 0.000 2.538 93 F HA 0.551 5.078 4.527 0.000 0.000 0.325 93 F C 0.663 176.521 175.800 0.096 0.000 1.066 93 F CA -0.868 57.156 58.000 0.041 0.000 0.946 93 F CB 1.893 40.909 39.000 0.026 0.000 1.199 93 F HN 0.213 nan 8.300 nan 0.000 0.473 94 T N 4.029 118.741 114.554 0.265 0.000 2.753 94 T HA 0.646 4.996 4.350 0.000 0.000 0.297 94 T C -0.352 174.477 174.700 0.216 0.000 0.981 94 T CA -0.200 62.017 62.100 0.196 0.000 0.956 94 T CB -0.195 68.737 68.868 0.106 0.000 0.936 94 T HN 0.284 nan 8.240 nan 0.000 0.463 95 I N 3.402 124.135 120.570 0.272 0.000 2.498 95 I HA 0.610 4.780 4.170 0.000 0.000 0.290 95 I C -0.102 176.115 176.117 0.166 0.000 1.032 95 I CA -0.667 60.732 61.300 0.165 0.000 1.073 95 I CB 2.041 40.056 38.000 0.026 0.000 1.251 95 I HN 0.656 nan 8.210 nan 0.000 0.426 96 S N 2.552 118.303 115.700 0.084 0.000 2.552 96 S HA 0.721 5.191 4.470 0.000 0.000 0.272 96 S C -0.118 174.504 174.600 0.037 0.000 1.150 96 S CA -0.230 58.014 58.200 0.074 0.000 0.849 96 S CB 1.682 64.932 63.200 0.084 0.000 1.113 96 S HN 1.443 nan 8.310 nan 0.000 0.458 97 G N 0.613 109.431 108.800 0.030 0.000 2.248 97 G HA2 -0.099 3.861 3.960 0.000 0.000 0.252 97 G HA3 -0.099 3.861 3.960 0.000 0.000 0.252 97 G C -0.568 174.334 174.900 0.003 0.000 1.085 97 G CA 0.131 45.241 45.100 0.017 0.000 0.845 97 G HN 1.088 nan 8.290 nan 0.000 0.494 98 L N -1.164 120.057 121.223 -0.003 0.000 2.422 98 L HA 0.673 5.013 4.340 0.000 0.000 0.264 98 L C 0.177 177.042 176.870 -0.009 0.000 0.984 98 L CA -1.341 53.489 54.840 -0.016 0.000 0.819 98 L CB 1.839 43.874 42.059 -0.039 0.000 1.330 98 L HN 0.047 nan 8.230 nan 0.000 0.410 99 E N 0.740 120.936 120.200 -0.006 0.000 2.392 99 E HA 0.007 4.357 4.350 0.000 0.000 0.259 99 E C 0.315 176.922 176.600 0.012 0.000 1.108 99 E CA 0.002 56.406 56.400 0.006 0.000 0.916 99 E CB 0.655 30.359 29.700 0.008 0.000 0.989 99 E HN 0.461 nan 8.360 nan 0.000 0.432 100 D N 0.962 121.376 120.400 0.023 0.000 2.191 100 D HA -0.208 4.432 4.640 0.000 0.000 0.190 100 D C 1.604 177.943 176.300 0.066 0.000 1.007 100 D CA 1.396 55.419 54.000 0.038 0.000 0.865 100 D CB -0.118 40.707 40.800 0.042 0.000 0.929 100 D HN 0.198 nan 8.370 nan 0.000 0.447 101 V N -0.091 119.871 119.914 0.080 0.000 2.488 101 V HA -0.184 3.936 4.120 0.000 0.000 0.246 101 V C 2.405 178.560 176.094 0.101 0.000 1.046 101 V CA 1.212 63.601 62.300 0.147 0.000 1.053 101 V CB -0.426 31.496 31.823 0.164 0.000 0.679 101 V HN 0.072 nan 8.190 nan 0.000 0.458 102 Q N -0.339 119.474 119.800 0.021 0.000 2.061 102 Q HA -0.255 4.085 4.340 0.000 0.000 0.204 102 Q C 2.107 178.077 176.000 -0.050 0.000 0.984 102 Q CA 2.348 58.123 55.803 -0.048 0.000 0.846 102 Q CB -0.459 28.250 28.738 -0.049 0.000 0.902 102 Q HN 0.566 nan 8.270 nan 0.000 0.421 103 M N -0.588 118.988 119.600 -0.040 0.000 2.117 103 M HA -0.051 4.429 4.480 0.000 0.000 0.262 103 M C 1.812 178.057 176.300 -0.091 0.000 1.065 103 M CA 1.959 57.204 55.300 -0.091 0.000 1.114 103 M CB -0.596 31.948 32.600 -0.094 0.000 1.361 103 M HN 0.201 nan 8.290 nan 0.000 0.408 104 A N -0.972 121.858 122.820 0.018 0.000 1.933 104 A HA -0.239 4.081 4.320 0.000 0.000 0.218 104 A C 2.314 179.893 177.584 -0.008 0.000 1.175 104 A CA 2.002 54.103 52.037 0.105 0.000 0.628 104 A CB -1.370 17.862 19.000 0.386 0.000 0.814 104 A HN 0.788 nan 8.150 nan 0.000 0.444 105 H N -0.875 118.022 119.070 -0.289 0.000 2.357 105 H HA -0.142 4.414 4.556 0.000 0.000 0.301 105 H C 2.238 177.309 175.328 -0.428 0.000 1.082 105 H CA 1.872 57.489 56.048 -0.717 0.000 1.342 105 H CB -0.566 28.591 29.762 -1.008 0.000 1.389 105 H HN 0.477 nan 8.280 nan 0.000 0.511 106 C N 0.764 119.956 119.300 -0.181 0.000 2.429 106 C HA -0.045 4.415 4.460 0.000 0.000 0.277 106 C C 3.029 177.797 174.990 -0.369 0.000 1.262 106 C CA 0.652 59.531 59.018 -0.232 0.000 1.733 106 C CB -1.325 26.306 27.740 -0.181 0.000 2.010 106 C HN 0.544 nan 8.230 nan 0.000 0.483 107 L N 0.455 121.471 121.223 -0.345 0.000 2.240 107 L HA -0.007 4.333 4.340 0.000 0.000 0.211 107 L C 2.529 179.188 176.870 -0.352 0.000 1.106 107 L CA 1.926 56.545 54.840 -0.368 0.000 0.793 107 L CB -0.555 41.315 42.059 -0.315 0.000 0.927 107 L HN 0.561 nan 8.230 nan 0.000 0.446 108 T N -6.565 107.784 114.554 -0.342 0.000 3.023 108 T HA 0.093 4.443 4.350 0.000 0.000 0.253 108 T C 1.485 176.037 174.700 -0.246 0.000 1.038 108 T CA 0.529 62.455 62.100 -0.289 0.000 0.962 108 T CB 0.783 69.466 68.868 -0.308 0.000 1.018 108 T HN 0.134 nan 8.240 nan 0.000 0.521 109 S N 0.268 115.723 115.700 -0.409 0.000 3.429 109 S HA 0.131 4.601 4.470 0.000 0.000 0.237 109 S C 1.827 176.142 174.600 -0.476 0.000 1.037 109 S CA 0.036 57.989 58.200 -0.411 0.000 0.806 109 S CB -0.242 62.570 63.200 -0.647 0.000 0.882 109 S HN 0.350 nan 8.310 nan 0.000 0.556 110 Q N 0.489 119.994 119.800 -0.491 0.000 2.014 110 Q HA -0.181 4.159 4.340 0.000 0.000 0.207 110 Q C 2.464 178.274 176.000 -0.317 0.000 0.993 110 Q CA 2.259 57.883 55.803 -0.298 0.000 0.850 110 Q CB -0.584 28.035 28.738 -0.200 0.000 0.916 110 Q HN 0.638 nan 8.270 nan 0.000 0.417 111 C N 0.133 119.161 119.300 -0.454 0.000 2.442 111 C HA -0.092 4.368 4.460 0.000 0.000 0.279 111 C C -0.261 174.500 174.990 -0.381 0.000 1.237 111 C CA 0.614 59.287 59.018 -0.575 0.000 1.722 111 C CB -1.594 25.526 27.740 -1.034 0.000 2.056 111 C HN 0.411 nan 8.230 nan 0.000 0.469 112 P HA -0.135 nan 4.420 nan 0.000 0.217 112 P C 1.398 178.247 177.300 -0.751 0.000 1.148 112 P CA 1.379 64.127 63.100 -0.585 0.000 0.828 112 P CB -0.385 30.858 31.700 -0.761 0.000 0.783 113 N N -0.928 117.262 118.700 -0.850 0.000 2.166 113 N HA -0.122 4.618 4.740 0.000 0.000 0.186 113 N C 1.570 177.075 175.510 -0.008 0.000 1.019 113 N CA 1.242 54.040 53.050 -0.420 0.000 0.856 113 N CB -0.277 38.092 38.487 -0.197 0.000 0.993 113 N HN 0.151 nan 8.380 nan 0.000 0.426 114 M N 0.242 119.850 119.600 0.013 0.000 2.254 114 M HA -0.055 4.425 4.480 0.000 0.000 0.265 114 M C 1.881 178.343 176.300 0.270 0.000 1.066 114 M CA 0.907 56.310 55.300 0.172 0.000 1.123 114 M CB 0.022 32.757 32.600 0.226 0.000 1.388 114 M HN 0.127 nan 8.290 nan 0.000 0.425 115 L N -1.538 119.802 121.223 0.194 0.000 2.418 115 L HA -0.079 4.261 4.340 0.000 0.000 0.218 115 L C 2.251 179.293 176.870 0.286 0.000 1.125 115 L CA 0.230 55.197 54.840 0.211 0.000 0.835 115 L CB -0.506 41.609 42.059 0.092 0.000 0.953 115 L HN 0.163 nan 8.230 nan 0.000 0.454 116 F N 2.771 122.815 119.950 0.157 0.000 2.046 116 F HA -0.139 4.388 4.527 0.000 0.000 0.297 116 F C -0.306 175.608 175.800 0.190 0.000 1.123 116 F CA 1.685 59.821 58.000 0.225 0.000 1.199 116 F CB -1.442 37.758 39.000 0.334 0.000 0.972 116 F HN 0.040 nan 8.300 nan 0.000 0.474 117 P HA -0.230 nan 4.420 nan 0.000 0.218 117 P C 1.217 178.395 177.300 -0.204 0.000 1.146 117 P CA 1.857 64.895 63.100 -0.103 0.000 0.813 117 P CB -0.463 31.191 31.700 -0.078 0.000 0.778 118 Y N 0.594 120.847 120.300 -0.078 0.000 2.220 118 Y HA 0.031 4.581 4.550 0.000 0.000 0.291 118 Y C 2.912 178.749 175.900 -0.105 0.000 1.129 118 Y CA 1.193 59.250 58.100 -0.071 0.000 1.161 118 Y CB -1.368 37.065 38.460 -0.045 0.000 0.997 118 Y HN -0.054 nan 8.280 nan 0.000 0.522 119 A N 0.476 123.296 122.820 0.001 0.000 1.930 119 A HA -0.198 4.122 4.320 0.000 0.000 0.217 119 A C 2.291 179.772 177.584 -0.171 0.000 1.175 119 A CA 1.656 53.651 52.037 -0.071 0.000 0.627 119 A CB -0.708 18.246 19.000 -0.078 0.000 0.815 119 A HN 0.452 nan 8.150 nan 0.000 0.443 120 R N -0.182 120.104 120.500 -0.357 0.000 2.080 120 R HA -0.198 4.142 4.340 0.000 0.000 0.236 120 R C 2.165 178.380 176.300 -0.141 0.000 1.137 120 R CA 1.876 57.789 56.100 -0.310 0.000 0.943 120 R CB -0.388 29.704 30.300 -0.346 0.000 0.846 120 R HN 0.517 nan 8.270 nan 0.000 0.431 121 E N 0.791 120.917 120.200 -0.124 0.000 2.110 121 E HA -0.202 4.148 4.350 0.000 0.000 0.193 121 E C 1.990 178.559 176.600 -0.052 0.000 0.988 121 E CA 1.166 57.517 56.400 -0.082 0.000 0.804 121 E CB -0.137 29.508 29.700 -0.091 0.000 0.745 121 E HN 0.366 nan 8.360 nan 0.000 0.458 122 L N 0.595 121.798 121.223 -0.032 0.000 2.017 122 L HA -0.147 4.193 4.340 0.000 0.000 0.208 122 L C 2.480 179.341 176.870 -0.014 0.000 1.073 122 L CA 1.384 56.218 54.840 -0.011 0.000 0.745 122 L CB -0.721 41.350 42.059 0.020 0.000 0.894 122 L HN -0.043 nan 8.230 nan 0.000 0.432 123 V N -0.679 119.235 119.914 -0.001 0.000 2.287 123 V HA -0.303 3.817 4.120 0.000 0.000 0.248 123 V C 2.821 178.907 176.094 -0.012 0.000 1.053 123 V CA 1.923 64.242 62.300 0.032 0.000 1.027 123 V CB -1.163 30.696 31.823 0.061 0.000 0.646 123 V HN 0.712 nan 8.190 nan 0.000 0.447 124 S N 0.208 115.891 115.700 -0.029 0.000 2.370 124 S HA -0.296 4.174 4.470 0.000 0.000 0.226 124 S C 2.058 176.615 174.600 -0.073 0.000 1.033 124 S CA 2.094 60.271 58.200 -0.039 0.000 1.011 124 S CB -0.681 62.497 63.200 -0.037 0.000 0.852 124 S HN 0.670 nan 8.310 nan 0.000 0.457 125 N N 0.827 119.478 118.700 -0.081 0.000 2.084 125 N HA -0.057 4.683 4.740 0.000 0.000 0.190 125 N C 1.949 177.350 175.510 -0.181 0.000 1.030 125 N CA 1.688 54.676 53.050 -0.104 0.000 0.849 125 N CB -0.366 38.073 38.487 -0.080 0.000 1.012 125 N HN 0.472 nan 8.380 nan 0.000 0.423 126 L N 0.590 121.676 121.223 -0.228 0.000 2.046 126 L HA -0.137 4.203 4.340 0.000 0.000 0.208 126 L C 2.520 178.929 176.870 -0.767 0.000 1.077 126 L CA 0.717 55.260 54.840 -0.496 0.000 0.747 126 L CB -0.433 41.401 42.059 -0.376 0.000 0.896 126 L HN -0.015 nan 8.230 nan 0.000 0.432 127 V N 0.336 120.013 119.914 -0.396 0.000 2.332 127 V HA -0.328 3.792 4.120 0.000 0.000 0.248 127 V C 2.222 178.269 176.094 -0.079 0.000 1.055 127 V CA 2.303 64.450 62.300 -0.255 0.000 1.038 127 V CB -0.793 30.898 31.823 -0.220 0.000 0.651 127 V HN 0.575 nan 8.190 nan 0.000 0.450 128 N N 0.216 118.849 118.700 -0.112 0.000 2.223 128 N HA -0.189 4.551 4.740 0.000 0.000 0.185 128 N C 1.916 177.356 175.510 -0.118 0.000 1.016 128 N CA 1.254 54.258 53.050 -0.077 0.000 0.863 128 N CB -0.173 38.264 38.487 -0.083 0.000 0.983 128 N HN 0.389 nan 8.380 nan 0.000 0.429 129 R N -1.051 119.326 120.500 -0.204 0.000 2.193 129 R HA 0.002 4.342 4.340 0.000 0.000 0.229 129 R C 1.688 177.899 176.300 -0.149 0.000 1.110 129 R CA 1.131 57.109 56.100 -0.203 0.000 0.988 129 R CB -0.228 29.902 30.300 -0.282 0.000 0.871 129 R HN 0.268 nan 8.270 nan 0.000 0.458 130 G N 0.264 109.014 108.800 -0.083 0.000 3.141 130 G HA2 -0.069 3.891 3.960 0.000 0.000 0.218 130 G HA3 -0.069 3.891 3.960 0.000 0.000 0.218 130 G C 0.359 175.125 174.900 -0.224 0.000 1.170 130 G CA 0.463 45.616 45.100 0.089 0.000 0.769 130 G HN 0.306 nan 8.290 nan 0.000 0.546 131 T N -2.297 112.154 114.554 -0.172 0.000 4.096 131 T HA -0.258 4.092 4.350 0.000 0.000 0.343 131 T C 0.162 174.694 174.700 -0.281 0.000 0.756 131 T CA 0.688 62.630 62.100 -0.263 0.000 1.914 131 T CB -2.984 65.632 68.868 -0.420 0.000 1.873 131 T HN 0.197 nan 8.240 nan 0.000 0.850 132 F N 1.845 121.807 119.950 0.020 0.000 2.403 132 F HA 0.628 5.155 4.527 0.000 0.000 0.326 132 F C -1.355 174.347 175.800 -0.164 0.000 1.081 132 F CA -2.495 55.474 58.000 -0.052 0.000 1.041 132 F CB 0.686 39.806 39.000 0.200 0.000 1.234 132 F HN -0.038 nan 8.300 nan 0.000 0.503 133 P HA 0.092 nan 4.420 nan 0.000 0.269 133 P C -0.842 176.505 177.300 0.078 0.000 1.209 133 P CA -0.304 62.734 63.100 -0.103 0.000 0.776 133 P CB 0.525 32.076 31.700 -0.249 0.000 0.876 134 A N 2.938 125.789 122.820 0.052 0.000 2.616 134 A HA 0.092 4.412 4.320 0.000 0.000 0.234 134 A C 0.067 177.726 177.584 0.125 0.000 1.024 134 A CA 0.361 52.439 52.037 0.069 0.000 0.758 134 A CB -0.722 18.299 19.000 0.035 0.000 0.939 134 A HN 0.601 nan 8.150 nan 0.000 0.510 135 L N 3.223 124.516 121.223 0.118 0.000 2.427 135 L HA 0.456 4.796 4.340 0.000 0.000 0.264 135 L C -1.255 175.659 176.870 0.073 0.000 0.989 135 L CA -0.499 54.427 54.840 0.143 0.000 0.865 135 L CB 1.164 43.368 42.059 0.242 0.000 1.209 135 L HN 0.591 nan 8.230 nan 0.000 0.430 136 N N 6.416 125.145 118.700 0.048 0.000 2.621 136 N HA 0.354 5.094 4.740 0.000 0.000 0.237 136 N C -0.629 174.887 175.510 0.009 0.000 0.997 136 N CA -0.440 52.621 53.050 0.018 0.000 0.918 136 N CB 1.770 40.267 38.487 0.016 0.000 1.122 136 N HN 0.625 nan 8.380 nan 0.000 0.510 137 L N 1.435 122.651 121.223 -0.013 0.000 2.653 137 L HA -0.111 4.229 4.340 0.000 0.000 0.288 137 L C 1.173 178.075 176.870 0.053 0.000 1.243 137 L CA 0.382 55.196 54.840 -0.043 0.000 0.906 137 L CB -0.336 41.714 42.059 -0.015 0.000 1.154 137 L HN 0.455 nan 8.230 nan 0.000 0.498 138 S N 3.133 118.818 115.700 -0.024 0.000 2.576 138 S HA 0.368 4.838 4.470 0.000 0.000 0.276 138 S C -2.185 172.442 174.600 0.045 0.000 1.339 138 S CA -1.465 56.740 58.200 0.009 0.000 1.039 138 S CB 0.524 63.697 63.200 -0.044 0.000 0.902 138 S HN 0.403 nan 8.310 nan 0.000 0.516 139 P HA 0.160 nan 4.420 nan 0.000 0.264 139 P C -0.995 176.171 177.300 -0.223 0.000 1.179 139 P CA -0.116 62.973 63.100 -0.018 0.000 0.763 139 P CB 0.331 32.042 31.700 0.018 0.000 0.806 140 V N 3.734 123.342 119.914 -0.511 0.000 2.581 140 V HA 0.287 4.407 4.120 0.000 0.000 0.303 140 V C 0.324 176.099 176.094 -0.531 0.000 1.041 140 V CA -0.577 61.338 62.300 -0.642 0.000 0.907 140 V CB 1.766 32.907 31.823 -1.138 0.000 0.994 140 V HN 0.544 nan 8.190 nan 0.000 0.442 141 N N 3.308 121.775 118.700 -0.389 0.000 2.589 141 N HA 0.250 4.990 4.740 0.000 0.000 0.232 141 N C 0.364 175.734 175.510 -0.233 0.000 1.015 141 N CA -0.223 52.711 53.050 -0.193 0.000 0.931 141 N CB 0.741 39.178 38.487 -0.082 0.000 1.150 141 N HN 0.534 nan 8.380 nan 0.000 0.512 142 F N 1.055 120.960 119.950 -0.076 0.000 2.451 142 F HA -0.017 4.510 4.527 0.000 0.000 0.299 142 F C 1.902 177.698 175.800 -0.007 0.000 1.101 142 F CA 0.291 58.253 58.000 -0.064 0.000 1.436 142 F CB 0.187 39.122 39.000 -0.109 0.000 1.074 142 F HN 0.377 nan 8.300 nan 0.000 0.553 143 D N 0.355 120.860 120.400 0.173 0.000 2.311 143 D HA -0.154 4.486 4.640 0.000 0.000 0.212 143 D C 2.213 178.659 176.300 0.244 0.000 0.972 143 D CA 1.189 55.330 54.000 0.235 0.000 0.887 143 D CB -0.080 40.852 40.800 0.219 0.000 0.915 143 D HN 0.347 nan 8.370 nan 0.000 0.497 144 A N 0.179 123.071 122.820 0.120 0.000 1.984 144 A HA 0.045 4.365 4.320 0.000 0.000 0.214 144 A C 2.237 179.870 177.584 0.082 0.000 1.173 144 A CA 0.098 52.176 52.037 0.069 0.000 0.673 144 A CB -0.347 18.656 19.000 0.005 0.000 0.830 144 A HN 0.162 nan 8.150 nan 0.000 0.453 145 L N -1.332 119.952 121.223 0.103 0.000 2.362 145 L HA -0.083 4.257 4.340 0.000 0.000 0.219 145 L C 2.228 179.233 176.870 0.224 0.000 1.134 145 L CA 0.860 55.774 54.840 0.123 0.000 0.807 145 L CB -0.278 41.860 42.059 0.132 0.000 0.927 145 L HN 0.595 nan 8.230 nan 0.000 0.447 146 F N -0.582 119.424 119.950 0.094 0.000 2.317 146 F HA -0.011 4.516 4.527 0.000 0.000 0.290 146 F C 2.040 177.953 175.800 0.187 0.000 1.075 146 F CA 0.928 59.022 58.000 0.156 0.000 1.380 146 F CB -0.403 38.652 39.000 0.092 0.000 1.093 146 F HN -0.269 nan 8.300 nan 0.000 0.524 147 V N 0.952 120.775 119.914 -0.152 0.000 2.307 147 V HA -0.257 3.863 4.120 0.000 0.000 0.245 147 V C 2.051 178.052 176.094 -0.155 0.000 1.045 147 V CA 2.306 64.438 62.300 -0.281 0.000 1.024 147 V CB -0.742 31.016 31.823 -0.109 0.000 0.651 147 V HN 0.321 nan 8.190 nan 0.000 0.449 148 E N -1.408 118.771 120.200 -0.034 0.000 2.482 148 E HA -0.148 4.202 4.350 0.000 0.000 0.196 148 E C 1.746 178.369 176.600 0.039 0.000 1.047 148 E CA 0.651 57.046 56.400 -0.008 0.000 0.869 148 E CB -0.008 29.701 29.700 0.015 0.000 0.836 148 E HN 0.792 nan 8.360 nan 0.000 0.520 149 Y N 0.684 120.941 120.300 -0.072 0.000 2.222 149 Y HA -0.077 4.473 4.550 0.000 0.000 0.290 149 Y C 1.989 177.848 175.900 -0.069 0.000 1.123 149 Y CA 0.915 58.994 58.100 -0.034 0.000 1.120 149 Y CB -0.191 38.292 38.460 0.038 0.000 1.060 149 Y HN -0.124 nan 8.280 nan 0.000 0.508 150 M N 1.540 120.873 119.600 -0.446 0.000 2.151 150 M HA -0.279 4.201 4.480 0.000 0.000 0.256 150 M C 0.768 176.847 176.300 -0.369 0.000 1.072 150 M CA 1.492 56.483 55.300 -0.516 0.000 1.090 150 M CB -2.104 30.237 32.600 -0.433 0.000 1.294 150 M HN 0.345 nan 8.290 nan 0.000 0.415 151 N N 0.000 118.548 118.700 -0.254 0.000 1.763 151 N HA 0.000 4.740 4.740 0.000 0.000 0.220 151 N CA 0.000 52.948 53.050 -0.171 0.000 0.885 151 N CB 0.000 38.414 38.487 -0.122 0.000 1.341 151 N HN 0.000 nan 8.380 nan 0.000 0.667