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 1w9a_1_A DATA FIRST_RESID 6 DATA SEQUENCE FDDKLLAVIS GNSIGVLATI KHDGRPQLSN VQYHFDPRKL LIQVSIAEPR DATA SEQUENCE AKTRNLRRDP RASILVDADD GWSYAVAEGT AQLTPPAAAP DDDTVEALIA DATA SEQUENCE LYRNIAGEHS DWDDYRQAXV TDRRVLLTLP ISHVYGLPPG XR 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 6 F HA 0.000 nan 4.527 nan 0.000 0.279 6 F C 0.000 175.808 175.800 0.014 0.000 0.967 6 F CA 0.000 58.010 58.000 0.017 0.000 1.383 6 F CB 0.000 39.011 39.000 0.018 0.000 1.145 7 D N 1.937 122.465 120.400 0.214 0.000 2.371 7 D HA 0.075 4.719 4.640 0.007 0.000 0.256 7 D C 0.660 177.014 176.300 0.089 0.000 1.193 7 D CA 0.403 54.466 54.000 0.106 0.000 0.881 7 D CB 0.904 41.740 40.800 0.060 0.000 1.143 7 D HN 0.421 nan 8.370 nan 0.000 0.473 8 D N 3.347 123.793 120.400 0.077 0.000 2.218 8 D HA -0.135 4.509 4.640 0.007 0.000 0.204 8 D C 1.532 177.854 176.300 0.037 0.000 0.976 8 D CA 0.928 54.969 54.000 0.069 0.000 0.853 8 D CB 0.279 41.115 40.800 0.060 0.000 0.939 8 D HN 0.535 nan 8.370 nan 0.000 0.481 9 K N 0.042 120.454 120.400 0.020 0.000 2.097 9 K HA -0.029 4.295 4.320 0.007 0.000 0.205 9 K C 2.224 178.807 176.600 -0.029 0.000 1.050 9 K CA 0.539 56.825 56.287 -0.002 0.000 0.938 9 K CB 0.017 32.514 32.500 -0.005 0.000 0.718 9 K HN 0.179 nan 8.250 nan 0.000 0.442 10 L N 0.733 121.931 121.223 -0.043 0.000 2.131 10 L HA -0.112 4.232 4.340 0.007 0.000 0.206 10 L C 2.254 179.041 176.870 -0.138 0.000 1.087 10 L CA 0.755 55.535 54.840 -0.101 0.000 0.767 10 L CB -0.362 41.627 42.059 -0.117 0.000 0.917 10 L HN 0.146 nan 8.230 nan 0.000 0.441 11 L N -0.155 121.013 121.223 -0.091 0.000 2.083 11 L HA -0.201 4.143 4.340 0.007 0.000 0.209 11 L C 2.871 179.684 176.870 -0.095 0.000 1.083 11 L CA 1.132 55.898 54.840 -0.123 0.000 0.752 11 L CB -0.757 41.349 42.059 0.078 0.000 0.899 11 L HN 0.256 nan 8.230 nan 0.000 0.433 12 A N -0.299 122.510 122.820 -0.019 0.000 1.933 12 A HA -0.126 4.198 4.320 0.007 0.000 0.218 12 A C 2.348 179.920 177.584 -0.021 0.000 1.175 12 A CA 1.507 53.550 52.037 0.010 0.000 0.628 12 A CB -0.698 18.314 19.000 0.019 0.000 0.814 12 A HN 0.188 nan 8.150 nan 0.000 0.444 13 V N 0.459 120.339 119.914 -0.058 0.000 2.287 13 V HA -0.305 3.819 4.120 0.007 0.000 0.248 13 V C 2.435 178.485 176.094 -0.073 0.000 1.053 13 V CA 2.196 64.462 62.300 -0.057 0.000 1.027 13 V CB -0.715 31.065 31.823 -0.072 0.000 0.646 13 V HN 0.595 nan 8.190 nan 0.000 0.447 14 I N -0.060 120.391 120.570 -0.199 0.000 2.179 14 I HA -0.228 3.946 4.170 0.007 0.000 0.242 14 I C 2.573 178.633 176.117 -0.096 0.000 1.088 14 I CA 1.695 62.815 61.300 -0.300 0.000 1.357 14 I CB -0.540 36.982 38.000 -0.796 0.000 1.051 14 I HN 0.256 nan 8.210 nan 0.000 0.409 15 S N 0.757 116.422 115.700 -0.060 0.000 2.382 15 S HA -0.125 4.349 4.470 0.007 0.000 0.228 15 S C 1.945 176.625 174.600 0.133 0.000 1.027 15 S CA 1.463 59.788 58.200 0.209 0.000 0.991 15 S CB -0.567 62.782 63.200 0.247 0.000 0.823 15 S HN 0.657 nan 8.310 nan 0.000 0.469 16 G N 0.813 109.656 108.800 0.071 0.000 2.920 16 G HA2 0.081 4.045 3.960 0.007 0.000 0.208 16 G HA3 0.081 4.045 3.960 0.007 0.000 0.208 16 G C 0.377 175.295 174.900 0.030 0.000 1.159 16 G CA -0.132 44.995 45.100 0.045 0.000 0.784 16 G HN 0.273 nan 8.290 nan 0.000 0.535 17 N N -0.739 117.991 118.700 0.051 0.000 2.701 17 N HA 0.411 5.155 4.740 0.007 0.000 0.290 17 N C 0.535 175.953 175.510 -0.154 0.000 1.338 17 N CA 0.044 53.104 53.050 0.016 0.000 0.799 17 N CB 1.968 40.514 38.487 0.099 0.000 1.491 17 N HN -0.049 nan 8.380 nan 0.000 0.540 18 S N -1.290 114.224 115.700 -0.311 0.000 2.820 18 S HA 0.289 4.763 4.470 0.007 0.000 0.265 18 S C 0.219 174.465 174.600 -0.590 0.000 1.043 18 S CA -0.531 57.237 58.200 -0.721 0.000 1.245 18 S CB -0.648 62.334 63.200 -0.364 0.000 1.187 18 S HN 0.531 nan 8.310 nan 0.000 0.673 19 I N -1.875 118.610 120.570 -0.142 0.000 2.785 19 I HA 1.002 5.176 4.170 0.007 0.000 0.302 19 I C -0.074 176.216 176.117 0.288 0.000 1.069 19 I CA -0.994 60.364 61.300 0.096 0.000 1.045 19 I CB 1.812 39.833 38.000 0.034 0.000 1.236 19 I HN 0.140 nan 8.210 nan 0.000 0.429 20 G N 2.753 111.699 108.800 0.243 0.000 2.606 20 G HA2 0.532 4.496 3.960 0.007 0.000 0.300 20 G HA3 0.532 4.496 3.960 0.007 0.000 0.300 20 G C -1.828 173.107 174.900 0.059 0.000 1.360 20 G CA -0.680 44.494 45.100 0.123 0.000 0.783 20 G HN 0.514 nan 8.290 nan 0.000 0.484 21 V N 0.930 120.849 119.914 0.009 0.000 2.364 21 V HA 0.445 4.569 4.120 0.007 0.000 0.272 21 V C -0.112 175.974 176.094 -0.013 0.000 1.036 21 V CA -0.526 61.773 62.300 -0.001 0.000 0.880 21 V CB 0.924 32.737 31.823 -0.016 0.000 0.991 21 V HN 0.655 nan 8.190 nan 0.000 0.460 22 L N 5.583 126.809 121.223 0.004 0.000 2.326 22 L HA 0.796 5.140 4.340 0.007 0.000 0.278 22 L C 0.281 177.154 176.870 0.005 0.000 1.092 22 L CA 0.142 54.984 54.840 0.002 0.000 0.810 22 L CB 1.142 43.214 42.059 0.022 0.000 1.153 22 L HN 0.707 nan 8.230 nan 0.000 0.439 23 A N 3.379 126.201 122.820 0.003 0.000 2.311 23 A HA 0.736 5.060 4.320 0.007 0.000 0.306 23 A C -0.231 177.363 177.584 0.017 0.000 1.189 23 A CA 0.002 52.046 52.037 0.011 0.000 0.791 23 A CB 0.815 19.823 19.000 0.013 0.000 1.172 23 A HN 0.817 nan 8.150 nan 0.000 0.481 24 T N -0.532 114.034 114.554 0.019 0.000 2.910 24 T HA 0.782 5.136 4.350 0.007 0.000 0.287 24 T C -0.323 174.389 174.700 0.020 0.000 1.050 24 T CA -0.681 61.432 62.100 0.022 0.000 1.011 24 T CB 0.947 69.829 68.868 0.025 0.000 1.195 24 T HN 0.406 nan 8.240 nan 0.000 0.540 25 I N 1.570 122.152 120.570 0.020 0.000 2.339 25 I HA 0.362 4.536 4.170 0.007 0.000 0.290 25 I C 0.559 176.688 176.117 0.020 0.000 0.994 25 I CA -0.982 60.326 61.300 0.013 0.000 1.191 25 I CB 1.404 39.408 38.000 0.006 0.000 1.343 25 I HN 0.531 nan 8.210 nan 0.000 0.458 26 K N 3.842 124.255 120.400 0.021 0.000 2.120 26 K HA 0.102 4.426 4.320 0.007 0.000 0.245 26 K C 1.384 178.008 176.600 0.041 0.000 1.024 26 K CA -0.541 55.771 56.287 0.042 0.000 0.906 26 K CB 0.685 33.212 32.500 0.046 0.000 1.051 26 K HN 0.595 nan 8.250 nan 0.000 0.491 27 H N 2.255 121.330 119.070 0.008 0.000 2.321 27 H HA -0.196 4.363 4.556 0.007 0.000 0.295 27 H C 0.880 176.212 175.328 0.007 0.000 1.102 27 H CA 2.514 58.566 56.048 0.007 0.000 1.266 27 H CB 0.219 29.985 29.762 0.007 0.000 1.363 27 H HN 0.739 nan 8.280 nan 0.000 0.492 28 D N -1.243 119.073 120.400 -0.140 0.000 2.349 28 D HA 0.088 4.732 4.640 0.007 0.000 0.224 28 D C 1.585 177.804 176.300 -0.135 0.000 1.029 28 D CA 0.976 54.868 54.000 -0.180 0.000 0.879 28 D CB -0.313 40.499 40.800 0.020 0.000 0.906 28 D HN 0.642 nan 8.370 nan 0.000 0.528 29 G N -0.014 108.721 108.800 -0.109 0.000 2.213 29 G HA2 -0.276 3.688 3.960 0.007 0.000 0.226 29 G HA3 -0.276 3.688 3.960 0.007 0.000 0.226 29 G C 0.356 175.237 174.900 -0.032 0.000 0.992 29 G CA -0.215 44.843 45.100 -0.069 0.000 0.632 29 G HN 0.427 nan 8.290 nan 0.000 0.511 30 R N 1.369 121.858 120.500 -0.018 0.000 2.594 30 R HA 0.417 4.761 4.340 0.007 0.000 0.272 30 R C -2.367 173.934 176.300 0.003 0.000 1.074 30 R CA -1.360 54.738 56.100 -0.004 0.000 1.105 30 R CB 0.440 30.742 30.300 0.004 0.000 1.008 30 R HN 0.131 nan 8.270 nan 0.000 0.472 31 P HA -0.005 nan 4.420 nan 0.000 0.271 31 P C -1.159 176.149 177.300 0.013 0.000 1.216 31 P CA -0.234 62.872 63.100 0.010 0.000 0.776 31 P CB 0.735 32.442 31.700 0.011 0.000 0.881 32 Q N 2.548 122.357 119.800 0.016 0.000 2.293 32 Q HA 0.516 4.860 4.340 0.007 0.000 0.261 32 Q C -1.537 174.472 176.000 0.016 0.000 0.960 32 Q CA -0.247 55.566 55.803 0.018 0.000 0.882 32 Q CB 0.460 29.211 28.738 0.022 0.000 1.275 32 Q HN 0.329 nan 8.270 nan 0.000 0.445 33 L N 2.687 123.919 121.223 0.014 0.000 2.342 33 L HA 0.829 5.173 4.340 0.007 0.000 0.271 33 L C -0.565 176.314 176.870 0.014 0.000 1.008 33 L CA -0.847 54.000 54.840 0.011 0.000 0.818 33 L CB 2.083 44.146 42.059 0.006 0.000 1.296 33 L HN 0.902 nan 8.230 nan 0.000 0.427 34 S N 0.203 115.913 115.700 0.016 0.000 2.547 34 S HA 0.478 4.952 4.470 0.007 0.000 0.270 34 S C -1.339 173.276 174.600 0.025 0.000 1.150 34 S CA -1.108 57.104 58.200 0.021 0.000 0.850 34 S CB 1.751 64.967 63.200 0.026 0.000 1.118 34 S HN 0.472 nan 8.310 nan 0.000 0.461 35 N N 0.991 119.708 118.700 0.028 0.000 2.444 35 N HA 0.608 5.352 4.740 0.007 0.000 0.271 35 N C -0.347 175.194 175.510 0.051 0.000 1.069 35 N CA -0.284 52.788 53.050 0.036 0.000 0.965 35 N CB 1.395 39.898 38.487 0.028 0.000 1.092 35 N HN 0.886 nan 8.380 nan 0.000 0.476 36 V N -0.080 119.878 119.914 0.075 0.000 3.040 36 V HA 0.553 4.677 4.120 0.007 0.000 0.312 36 V C -0.335 175.833 176.094 0.123 0.000 1.115 36 V CA -1.046 61.311 62.300 0.094 0.000 0.998 36 V CB 1.981 33.866 31.823 0.103 0.000 1.042 36 V HN 0.444 nan 8.190 nan 0.000 0.433 37 Q N 1.918 121.777 119.800 0.099 0.000 2.259 37 Q HA 0.595 4.939 4.340 0.007 0.000 0.246 37 Q C -1.296 174.789 176.000 0.142 0.000 0.920 37 Q CA -0.370 55.467 55.803 0.057 0.000 0.895 37 Q CB 1.828 30.572 28.738 0.011 0.000 1.220 37 Q HN 0.923 nan 8.270 nan 0.000 0.439 38 Y N -1.851 118.485 120.300 0.061 0.000 2.615 38 Y HA 0.600 5.154 4.550 0.006 0.000 0.341 38 Y C -1.363 174.624 175.900 0.146 0.000 1.089 38 Y CA -1.439 56.716 58.100 0.092 0.000 1.049 38 Y CB 1.225 39.722 38.460 0.062 0.000 1.296 38 Y HN 0.660 nan 8.280 nan 0.000 0.470 39 H N 2.422 121.655 119.070 0.272 0.000 2.469 39 H HA 0.476 5.036 4.556 0.007 0.000 0.342 39 H C -2.102 173.483 175.328 0.428 0.000 1.115 39 H CA -1.713 54.472 56.048 0.229 0.000 1.204 39 H CB 1.371 31.206 29.762 0.121 0.000 1.492 39 H HN 0.763 nan 8.280 nan 0.000 0.499 40 F N 4.863 124.604 119.950 -0.349 0.000 2.426 40 F HA 0.249 4.780 4.527 0.007 0.000 0.348 40 F C -0.760 174.693 175.800 -0.577 0.000 1.124 40 F CA -0.922 56.904 58.000 -0.289 0.000 1.008 40 F CB 1.036 40.036 39.000 -0.001 0.000 1.139 40 F HN 0.519 nan 8.300 nan 0.000 0.452 41 D N 8.878 128.779 120.400 -0.832 0.000 2.396 41 D HA 0.242 4.886 4.640 0.007 0.000 0.225 41 D C -1.905 173.792 176.300 -1.006 0.000 1.121 41 D CA -2.481 51.109 54.000 -0.683 0.000 0.853 41 D CB 1.833 42.480 40.800 -0.254 0.000 1.043 41 D HN 0.286 nan 8.370 nan 0.000 0.500 42 P HA 0.006 nan 4.420 nan 0.000 0.236 42 P C 1.062 178.182 177.300 -0.299 0.000 1.177 42 P CA 0.339 62.951 63.100 -0.814 0.000 0.773 42 P CB 0.831 32.296 31.700 -0.392 0.000 0.878 43 R N 0.405 120.770 120.500 -0.226 0.000 2.075 43 R HA 0.127 4.471 4.340 0.007 0.000 0.220 43 R C 2.301 178.560 176.300 -0.070 0.000 1.118 43 R CA 1.215 57.255 56.100 -0.101 0.000 0.986 43 R CB -0.441 29.816 30.300 -0.072 0.000 0.884 43 R HN 0.060 nan 8.270 nan 0.000 0.439 44 K N 0.380 120.726 120.400 -0.089 0.000 2.365 44 K HA 0.132 4.456 4.320 0.007 0.000 0.197 44 K C -0.154 176.442 176.600 -0.007 0.000 1.042 44 K CA 0.186 56.450 56.287 -0.038 0.000 0.987 44 K CB 0.256 32.738 32.500 -0.029 0.000 0.779 44 K HN 0.106 nan 8.250 nan 0.000 0.484 45 L N 1.197 122.394 121.223 -0.044 0.000 3.664 45 L HA -0.223 4.121 4.340 0.007 0.000 0.560 45 L C -0.889 176.053 176.870 0.119 0.000 1.285 45 L CA -0.034 54.864 54.840 0.096 0.000 0.864 45 L CB -1.566 40.633 42.059 0.233 0.000 1.512 45 L HN 0.161 nan 8.230 nan 0.000 0.853 46 L N -1.556 119.705 121.223 0.063 0.000 2.415 46 L HA 0.905 5.249 4.340 0.007 0.000 0.256 46 L C -0.516 176.439 176.870 0.142 0.000 1.010 46 L CA -0.742 54.153 54.840 0.092 0.000 0.826 46 L CB 1.859 43.952 42.059 0.055 0.000 1.405 46 L HN 0.020 nan 8.230 nan 0.000 0.410 47 I N 0.919 121.564 120.570 0.126 0.000 2.509 47 I HA 0.551 4.725 4.170 0.007 0.000 0.293 47 I C -0.733 175.463 176.117 0.132 0.000 1.020 47 I CA -0.408 60.973 61.300 0.135 0.000 1.088 47 I CB 2.133 40.138 38.000 0.008 0.000 1.267 47 I HN 0.678 nan 8.210 nan 0.000 0.430 48 Q N 4.703 124.625 119.800 0.203 0.000 2.356 48 Q HA 0.742 5.086 4.340 0.007 0.000 0.270 48 Q C -1.463 174.669 176.000 0.220 0.000 1.058 48 Q CA -0.750 55.172 55.803 0.198 0.000 0.802 48 Q CB 3.465 32.336 28.738 0.223 0.000 1.303 48 Q HN 0.373 nan 8.270 nan 0.000 0.444 49 V N 0.964 120.977 119.914 0.165 0.000 3.007 49 V HA 0.568 4.692 4.120 0.007 0.000 0.311 49 V C -0.650 175.521 176.094 0.128 0.000 1.120 49 V CA -0.799 61.596 62.300 0.157 0.000 0.980 49 V CB 2.301 34.203 31.823 0.131 0.000 1.033 49 V HN 0.892 nan 8.190 nan 0.000 0.429 50 S N 3.711 119.487 115.700 0.127 0.000 2.501 50 S HA 0.905 5.379 4.470 0.007 0.000 0.301 50 S C -0.755 173.895 174.600 0.084 0.000 1.096 50 S CA -0.602 57.662 58.200 0.106 0.000 1.063 50 S CB 1.547 64.823 63.200 0.125 0.000 1.042 50 S HN 0.939 nan 8.310 nan 0.000 0.494 51 I N -0.628 119.980 120.570 0.064 0.000 2.865 51 I HA 0.873 5.047 4.170 0.007 0.000 0.302 51 I C -0.109 176.030 176.117 0.036 0.000 1.140 51 I CA -1.662 59.668 61.300 0.050 0.000 1.021 51 I CB 1.650 39.678 38.000 0.046 0.000 1.233 51 I HN 0.787 nan 8.210 nan 0.000 0.427 52 A N 2.705 125.542 122.820 0.028 0.000 2.445 52 A HA 0.224 4.548 4.320 0.007 0.000 0.242 52 A C 0.210 177.806 177.584 0.019 0.000 1.075 52 A CA -0.013 52.035 52.037 0.017 0.000 0.777 52 A CB 0.173 19.181 19.000 0.014 0.000 1.013 52 A HN 0.840 nan 8.150 nan 0.000 0.493 53 E N 2.593 122.801 120.200 0.014 0.000 2.558 53 E HA 0.135 4.489 4.350 0.007 0.000 0.255 53 E C -2.009 174.600 176.600 0.016 0.000 0.968 53 E CA -0.830 55.579 56.400 0.015 0.000 0.939 53 E CB 0.201 29.907 29.700 0.010 0.000 0.921 53 E HN 0.424 nan 8.360 nan 0.000 0.477 54 P HA 0.140 nan 4.420 nan 0.000 0.271 54 P C -0.843 176.467 177.300 0.016 0.000 1.218 54 P CA 0.091 63.203 63.100 0.020 0.000 0.780 54 P CB 0.819 32.533 31.700 0.024 0.000 0.901 55 R N 1.124 121.633 120.500 0.015 0.000 2.888 55 R HA 0.695 5.039 4.340 0.007 0.000 0.264 55 R C 0.168 176.476 176.300 0.012 0.000 1.045 55 R CA -0.495 55.612 56.100 0.011 0.000 0.962 55 R CB 1.723 32.028 30.300 0.007 0.000 1.210 55 R HN 0.663 nan 8.270 nan 0.000 0.479 56 A N 1.001 123.825 122.820 0.006 0.000 5.700 56 A HA -0.309 4.015 4.320 0.007 0.000 0.288 56 A C 0.933 178.527 177.584 0.015 0.000 2.009 56 A CA 1.443 53.482 52.037 0.004 0.000 0.716 56 A CB -1.118 17.886 19.000 0.006 0.000 1.208 56 A HN 0.850 nan 8.150 nan 0.000 0.371 57 K N -0.830 119.585 120.400 0.025 0.000 2.209 57 K HA -0.095 4.229 4.320 0.007 0.000 0.204 57 K C 1.953 178.589 176.600 0.060 0.000 1.048 57 K CA 1.748 58.068 56.287 0.056 0.000 0.940 57 K CB -0.397 32.142 32.500 0.064 0.000 0.729 57 K HN 0.746 nan 8.250 nan 0.000 0.451 58 T N 0.937 115.515 114.554 0.041 0.000 2.915 58 T HA -0.125 4.229 4.350 0.007 0.000 0.269 58 T C 1.688 176.410 174.700 0.037 0.000 1.071 58 T CA 0.902 63.024 62.100 0.037 0.000 1.132 58 T CB -0.111 68.775 68.868 0.029 0.000 0.878 58 T HN 0.294 nan 8.240 nan 0.000 0.479 59 R N 1.607 122.129 120.500 0.035 0.000 2.200 59 R HA -0.120 4.224 4.340 0.007 0.000 0.234 59 R C 2.185 178.509 176.300 0.040 0.000 1.127 59 R CA 1.366 57.485 56.100 0.032 0.000 0.989 59 R CB -0.373 29.941 30.300 0.024 0.000 0.869 59 R HN 0.312 nan 8.270 nan 0.000 0.459 60 N N 0.261 118.995 118.700 0.055 0.000 2.334 60 N HA -0.202 4.542 4.740 0.007 0.000 0.187 60 N C 1.511 177.046 175.510 0.042 0.000 1.016 60 N CA 0.798 53.884 53.050 0.061 0.000 0.879 60 N CB -0.149 38.386 38.487 0.080 0.000 0.965 60 N HN 0.246 nan 8.380 nan 0.000 0.438 61 L N 0.826 122.071 121.223 0.037 0.000 2.129 61 L HA -0.115 4.229 4.340 0.007 0.000 0.212 61 L C 1.821 178.709 176.870 0.030 0.000 1.087 61 L CA 1.628 56.487 54.840 0.032 0.000 0.757 61 L CB -0.425 41.653 42.059 0.031 0.000 0.896 61 L HN 0.176 nan 8.230 nan 0.000 0.434 62 R N 0.013 120.531 120.500 0.030 0.000 2.280 62 R HA -0.054 4.290 4.340 0.007 0.000 0.207 62 R C 1.891 178.208 176.300 0.027 0.000 1.043 62 R CA 1.207 57.324 56.100 0.027 0.000 1.006 62 R CB -0.218 30.097 30.300 0.025 0.000 0.885 62 R HN 0.639 nan 8.270 nan 0.000 0.467 63 R N -1.319 119.199 120.500 0.030 0.000 2.394 63 R HA 0.169 4.513 4.340 0.007 0.000 0.220 63 R C -0.177 176.138 176.300 0.026 0.000 0.887 63 R CA -0.093 56.024 56.100 0.028 0.000 1.034 63 R CB 0.481 30.800 30.300 0.032 0.000 1.179 63 R HN -0.207 nan 8.270 nan 0.000 0.561 64 D N 1.994 122.410 120.400 0.026 0.000 2.363 64 D HA 0.208 4.852 4.640 0.007 0.000 0.258 64 D C -2.128 174.187 176.300 0.025 0.000 1.259 64 D CA -2.250 51.764 54.000 0.023 0.000 0.921 64 D CB 1.964 42.774 40.800 0.017 0.000 1.201 64 D HN -0.006 nan 8.370 nan 0.000 0.524 65 P HA 0.124 nan 4.420 nan 0.000 0.256 65 P C 0.045 177.364 177.300 0.031 0.000 1.384 65 P CA -0.245 62.873 63.100 0.029 0.000 0.879 65 P CB 0.061 31.779 31.700 0.030 0.000 1.403 66 R N 0.946 121.464 120.500 0.031 0.000 2.489 66 R HA 0.491 4.835 4.340 0.007 0.000 0.287 66 R C 0.265 176.585 176.300 0.033 0.000 1.053 66 R CA 0.197 56.318 56.100 0.035 0.000 1.036 66 R CB 0.412 30.731 30.300 0.033 0.000 0.966 66 R HN 0.126 nan 8.270 nan 0.000 0.432 67 A N 1.878 124.719 122.820 0.035 0.000 2.594 67 A HA 0.660 4.984 4.320 0.007 0.000 0.295 67 A C -1.079 176.518 177.584 0.023 0.000 1.071 67 A CA -0.659 51.394 52.037 0.027 0.000 0.685 67 A CB 2.198 21.211 19.000 0.021 0.000 1.285 67 A HN 0.564 nan 8.150 nan 0.000 0.405 68 S N -0.325 115.381 115.700 0.011 0.000 2.595 68 S HA 0.800 5.274 4.470 0.007 0.000 0.281 68 S C -1.069 173.500 174.600 -0.052 0.000 1.117 68 S CA -0.374 57.819 58.200 -0.013 0.000 0.873 68 S CB 1.402 64.619 63.200 0.029 0.000 1.108 68 S HN 0.596 nan 8.310 nan 0.000 0.477 69 I N 1.982 122.483 120.570 -0.114 0.000 2.534 69 I HA 0.419 4.592 4.170 0.007 0.000 0.288 69 I C -1.186 174.823 176.117 -0.180 0.000 1.077 69 I CA -0.543 60.672 61.300 -0.142 0.000 1.051 69 I CB 1.814 39.688 38.000 -0.209 0.000 1.234 69 I HN 0.412 nan 8.210 nan 0.000 0.425 70 L N 7.568 128.717 121.223 -0.124 0.000 2.295 70 L HA 0.689 5.033 4.340 0.007 0.000 0.285 70 L C -1.183 175.645 176.870 -0.071 0.000 1.035 70 L CA -0.483 54.297 54.840 -0.100 0.000 0.806 70 L CB 1.396 43.410 42.059 -0.075 0.000 1.214 70 L HN 0.342 nan 8.230 nan 0.000 0.426 71 V N 3.907 123.788 119.914 -0.054 0.000 2.531 71 V HA 0.346 4.470 4.120 0.007 0.000 0.301 71 V C -0.741 175.381 176.094 0.046 0.000 1.034 71 V CA -0.887 61.405 62.300 -0.014 0.000 0.865 71 V CB 1.738 33.514 31.823 -0.077 0.000 0.995 71 V HN 0.661 nan 8.190 nan 0.000 0.424 72 D N 3.183 123.616 120.400 0.055 0.000 2.345 72 D HA 0.525 5.169 4.640 0.007 0.000 0.247 72 D C 0.439 176.768 176.300 0.048 0.000 1.108 72 D CA 0.224 54.262 54.000 0.064 0.000 0.894 72 D CB 1.971 42.787 40.800 0.026 0.000 1.203 72 D HN 0.718 nan 8.370 nan 0.000 0.430 73 A N 1.651 124.503 122.820 0.054 0.000 2.250 73 A HA 0.175 4.499 4.320 0.007 0.000 0.283 73 A C 0.933 178.524 177.584 0.011 0.000 1.206 73 A CA -0.336 51.718 52.037 0.028 0.000 0.840 73 A CB 0.284 19.303 19.000 0.031 0.000 1.220 73 A HN 0.681 nan 8.150 nan 0.000 0.505 74 D N -1.145 119.258 120.400 0.004 0.000 2.369 74 D HA 0.010 4.654 4.640 0.007 0.000 0.211 74 D C -0.345 175.946 176.300 -0.015 0.000 1.077 74 D CA 0.231 54.225 54.000 -0.009 0.000 0.842 74 D CB -0.073 40.724 40.800 -0.005 0.000 0.947 74 D HN 0.552 nan 8.370 nan 0.000 0.509 75 D N 0.417 120.814 120.400 -0.005 0.000 2.511 75 D HA 0.173 4.817 4.640 0.007 0.000 0.283 75 D C 1.683 177.958 176.300 -0.042 0.000 1.198 75 D CA -0.172 53.824 54.000 -0.005 0.000 1.097 75 D CB -0.158 40.657 40.800 0.026 0.000 1.160 75 D HN -0.095 nan 8.370 nan 0.000 0.589 76 G N -1.007 107.772 108.800 -0.035 0.000 2.484 76 G HA2 -0.187 3.777 3.960 0.007 0.000 0.215 76 G HA3 -0.187 3.777 3.960 0.007 0.000 0.215 76 G C 0.837 175.541 174.900 -0.326 0.000 1.219 76 G CA 0.440 45.434 45.100 -0.176 0.000 0.791 76 G HN 0.596 nan 8.290 nan 0.000 0.550 77 W N 0.237 121.570 121.300 0.055 0.000 2.741 77 W HA 0.449 5.109 4.660 0.001 0.000 0.317 77 W C 0.895 177.514 176.519 0.167 0.000 1.029 77 W CA -0.400 57.000 57.345 0.092 0.000 1.511 77 W CB 0.495 30.007 29.460 0.087 0.000 1.025 77 W HN -0.049 nan 8.180 nan 0.000 0.554 78 S N 1.405 117.284 115.700 0.297 0.000 2.579 78 S HA 0.281 4.755 4.470 0.007 0.000 0.275 78 S C -0.672 174.075 174.600 0.246 0.000 1.345 78 S CA 0.279 58.599 58.200 0.200 0.000 1.031 78 S CB 0.166 63.411 63.200 0.076 0.000 0.892 78 S HN 0.195 nan 8.310 nan 0.000 0.529 79 Y N -2.089 118.231 120.300 0.032 0.000 2.662 79 Y HA 0.708 5.261 4.550 0.006 0.000 0.334 79 Y C -1.112 174.749 175.900 -0.065 0.000 1.185 79 Y CA -1.556 56.535 58.100 -0.015 0.000 1.074 79 Y CB 0.558 39.020 38.460 0.003 0.000 1.330 79 Y HN 0.703 nan 8.280 nan 0.000 0.458 80 A N 1.469 124.260 122.820 -0.048 0.000 2.386 80 A HA 0.846 5.170 4.320 0.007 0.000 0.311 80 A C -1.899 175.569 177.584 -0.192 0.000 1.068 80 A CA -0.893 51.021 52.037 -0.204 0.000 0.743 80 A CB 1.659 20.528 19.000 -0.219 0.000 1.258 80 A HN 0.927 nan 8.150 nan 0.000 0.429 81 V N 1.294 120.962 119.914 -0.410 0.000 2.487 81 V HA 0.706 4.830 4.120 0.007 0.000 0.298 81 V C 0.360 176.136 176.094 -0.531 0.000 1.028 81 V CA -0.373 61.597 62.300 -0.550 0.000 0.860 81 V CB 1.401 32.600 31.823 -1.041 0.000 0.991 81 V HN 1.270 nan 8.190 nan 0.000 0.427 82 A N 3.829 126.425 122.820 -0.373 0.000 2.292 82 A HA 0.795 5.119 4.320 0.007 0.000 0.319 82 A C -0.357 177.130 177.584 -0.162 0.000 1.206 82 A CA -0.482 51.375 52.037 -0.299 0.000 0.835 82 A CB 0.965 19.772 19.000 -0.323 0.000 1.164 82 A HN 0.862 nan 8.150 nan 0.000 0.505 83 E N 1.572 121.735 120.200 -0.061 0.000 2.238 83 E HA 0.656 5.010 4.350 0.007 0.000 0.267 83 E C -0.064 176.571 176.600 0.059 0.000 0.887 83 E CA -0.416 56.017 56.400 0.054 0.000 0.769 83 E CB 2.001 31.820 29.700 0.197 0.000 1.187 83 E HN 1.002 nan 8.360 nan 0.000 0.416 84 G N 1.136 109.972 108.800 0.061 0.000 2.554 84 G HA2 0.288 4.252 3.960 0.007 0.000 0.306 84 G HA3 0.288 4.252 3.960 0.007 0.000 0.306 84 G C -1.326 173.610 174.900 0.060 0.000 1.320 84 G CA -0.584 44.556 45.100 0.067 0.000 0.800 84 G HN 0.366 nan 8.290 nan 0.000 0.481 85 T N 1.133 115.721 114.554 0.057 0.000 2.756 85 T HA 0.649 5.003 4.350 0.007 0.000 0.290 85 T C 0.496 175.221 174.700 0.042 0.000 0.985 85 T CA 0.319 62.448 62.100 0.048 0.000 0.955 85 T CB 1.107 70.004 68.868 0.049 0.000 0.930 85 T HN 1.055 nan 8.240 nan 0.000 0.451 86 A N 4.068 126.911 122.820 0.038 0.000 2.425 86 A HA 0.428 4.752 4.320 0.007 0.000 0.249 86 A C 0.153 177.759 177.584 0.037 0.000 1.084 86 A CA -0.408 51.651 52.037 0.037 0.000 0.781 86 A CB 0.246 19.267 19.000 0.036 0.000 1.019 86 A HN 0.812 nan 8.150 nan 0.000 0.490 87 Q N 0.702 120.525 119.800 0.039 0.000 2.293 87 Q HA 0.589 4.933 4.340 0.007 0.000 0.261 87 Q C -1.487 174.536 176.000 0.038 0.000 0.960 87 Q CA -0.378 55.446 55.803 0.036 0.000 0.882 87 Q CB 1.897 30.657 28.738 0.037 0.000 1.275 87 Q HN 0.597 nan 8.270 nan 0.000 0.445 88 L N 1.734 122.977 121.223 0.034 0.000 2.346 88 L HA 0.440 4.784 4.340 0.007 0.000 0.276 88 L C 0.311 177.199 176.870 0.030 0.000 1.006 88 L CA -0.377 54.483 54.840 0.034 0.000 0.817 88 L CB 1.976 44.054 42.059 0.031 0.000 1.272 88 L HN 0.694 nan 8.230 nan 0.000 0.421 89 T N 0.442 115.014 114.554 0.031 0.000 2.828 89 T HA 0.488 4.842 4.350 0.007 0.000 0.290 89 T C -2.419 172.293 174.700 0.021 0.000 1.019 89 T CA -1.502 60.613 62.100 0.025 0.000 1.031 89 T CB 0.534 69.418 68.868 0.027 0.000 1.001 89 T HN 0.288 nan 8.240 nan 0.000 0.531 90 P HA 0.230 nan 4.420 nan 0.000 0.269 90 P C -2.470 174.837 177.300 0.011 0.000 1.217 90 P CA -1.426 61.681 63.100 0.012 0.000 0.783 90 P CB -0.801 30.904 31.700 0.008 0.000 0.898 91 P HA 0.071 nan 4.420 nan 0.000 0.271 91 P C -0.501 176.798 177.300 -0.001 0.000 1.218 91 P CA -0.094 63.008 63.100 0.005 0.000 0.780 91 P CB 0.304 32.006 31.700 0.003 0.000 0.901 92 A N 2.478 125.294 122.820 -0.007 0.000 2.548 92 A HA 0.331 4.655 4.320 0.007 0.000 0.247 92 A C 1.203 178.777 177.584 -0.017 0.000 1.067 92 A CA 0.669 52.696 52.037 -0.015 0.000 0.757 92 A CB -0.660 18.321 19.000 -0.031 0.000 0.996 92 A HN 0.632 nan 8.150 nan 0.000 0.504 93 A N 1.851 124.663 122.820 -0.014 0.000 2.340 93 A HA 0.668 4.992 4.320 0.007 0.000 0.213 93 A C 0.807 178.383 177.584 -0.014 0.000 1.299 93 A CA 0.985 53.014 52.037 -0.013 0.000 0.994 93 A CB 0.080 19.075 19.000 -0.008 0.000 1.132 93 A HN 2.190 nan 8.150 nan 0.000 0.519 94 A N -0.037 122.774 122.820 -0.015 0.000 2.515 94 A HA 0.699 5.023 4.320 0.007 0.000 0.298 94 A C -2.462 175.111 177.584 -0.018 0.000 1.059 94 A CA -1.305 50.724 52.037 -0.015 0.000 0.698 94 A CB 0.881 19.874 19.000 -0.012 0.000 1.289 94 A HN -0.072 nan 8.150 nan 0.000 0.404 95 P HA -0.090 nan 4.420 nan 0.000 0.225 95 P C 0.099 177.390 177.300 -0.015 0.000 1.148 95 P CA 1.557 64.647 63.100 -0.017 0.000 0.779 95 P CB 0.111 31.805 31.700 -0.010 0.000 0.780 96 D N -1.027 119.363 120.400 -0.017 0.000 2.462 96 D HA 0.019 4.663 4.640 0.007 0.000 0.221 96 D C 0.121 176.407 176.300 -0.022 0.000 1.173 96 D CA -0.420 53.567 54.000 -0.022 0.000 0.831 96 D CB -0.636 40.152 40.800 -0.021 0.000 1.001 96 D HN 0.135 nan 8.370 nan 0.000 0.499 97 D N -0.029 120.360 120.400 -0.018 0.000 2.377 97 D HA -0.003 4.641 4.640 0.007 0.000 0.245 97 D C 0.729 177.020 176.300 -0.015 0.000 1.196 97 D CA -0.363 53.629 54.000 -0.015 0.000 0.962 97 D CB 0.924 41.717 40.800 -0.011 0.000 1.127 97 D HN -0.328 nan 8.370 nan 0.000 0.471 98 D N -0.130 120.264 120.400 -0.011 0.000 2.182 98 D HA -0.125 4.519 4.640 0.007 0.000 0.201 98 D C 1.800 178.098 176.300 -0.004 0.000 0.986 98 D CA 1.500 55.494 54.000 -0.010 0.000 0.847 98 D CB -0.499 40.298 40.800 -0.006 0.000 0.942 98 D HN 0.508 nan 8.370 nan 0.000 0.467 99 T N 0.511 115.066 114.554 0.001 0.000 2.708 99 T HA -0.095 4.259 4.350 0.007 0.000 0.266 99 T C 2.267 176.976 174.700 0.015 0.000 1.037 99 T CA 0.844 62.950 62.100 0.010 0.000 1.146 99 T CB -0.314 68.559 68.868 0.008 0.000 0.865 99 T HN -0.014 nan 8.240 nan 0.000 0.435 100 V N 1.741 121.657 119.914 0.004 0.000 2.343 100 V HA -0.133 3.991 4.120 0.007 0.000 0.247 100 V C 2.681 178.786 176.094 0.017 0.000 1.051 100 V CA 1.486 63.793 62.300 0.013 0.000 1.036 100 V CB -0.536 31.283 31.823 -0.007 0.000 0.654 100 V HN 0.418 nan 8.190 nan 0.000 0.451 101 E N 0.522 120.710 120.200 -0.020 0.000 2.085 101 E HA -0.220 4.134 4.350 0.007 0.000 0.194 101 E C 2.371 178.950 176.600 -0.036 0.000 0.994 101 E CA 1.613 57.979 56.400 -0.056 0.000 0.801 101 E CB -0.537 29.128 29.700 -0.059 0.000 0.743 101 E HN 0.590 nan 8.360 nan 0.000 0.453 102 A N 0.982 123.801 122.820 -0.001 0.000 1.933 102 A HA -0.115 4.209 4.320 0.007 0.000 0.218 102 A C 2.374 179.994 177.584 0.059 0.000 1.175 102 A CA 0.994 53.043 52.037 0.020 0.000 0.628 102 A CB -0.609 18.407 19.000 0.028 0.000 0.814 102 A HN 0.176 nan 8.150 nan 0.000 0.444 103 L N -0.719 120.564 121.223 0.101 0.000 2.156 103 L HA -0.097 4.247 4.340 0.007 0.000 0.208 103 L C 2.363 179.418 176.870 0.309 0.000 1.095 103 L CA 0.767 55.734 54.840 0.213 0.000 0.770 103 L CB -0.396 41.793 42.059 0.217 0.000 0.914 103 L HN 0.364 nan 8.230 nan 0.000 0.439 104 I N -0.084 120.589 120.570 0.172 0.000 2.179 104 I HA -0.280 3.894 4.170 0.007 0.000 0.242 104 I C 2.781 178.852 176.117 -0.077 0.000 1.088 104 I CA 1.193 62.443 61.300 -0.084 0.000 1.357 104 I CB -0.400 37.322 38.000 -0.462 0.000 1.051 104 I HN 0.196 nan 8.210 nan 0.000 0.409 105 A N 0.549 123.332 122.820 -0.061 0.000 1.933 105 A HA -0.219 4.105 4.320 0.007 0.000 0.218 105 A C 2.229 179.808 177.584 -0.008 0.000 1.175 105 A CA 1.493 53.504 52.037 -0.043 0.000 0.628 105 A CB -0.726 18.246 19.000 -0.046 0.000 0.814 105 A HN 0.386 nan 8.150 nan 0.000 0.444 106 L N -1.692 119.560 121.223 0.048 0.000 2.017 106 L HA -0.123 4.221 4.340 0.007 0.000 0.208 106 L C 2.253 179.161 176.870 0.063 0.000 1.073 106 L CA 2.299 57.166 54.840 0.044 0.000 0.745 106 L CB -1.071 41.065 42.059 0.129 0.000 0.894 106 L HN 0.504 nan 8.230 nan 0.000 0.432 107 Y N 0.492 120.834 120.300 0.070 0.000 2.114 107 Y HA -0.316 4.238 4.550 0.007 0.000 0.282 107 Y C 2.778 178.712 175.900 0.057 0.000 1.165 107 Y CA 2.200 60.340 58.100 0.067 0.000 1.148 107 Y CB -0.170 38.275 38.460 -0.025 0.000 0.972 107 Y HN 0.156 nan 8.280 nan 0.000 0.504 108 R N 0.003 120.667 120.500 0.273 0.000 2.091 108 R HA -0.211 4.133 4.340 0.007 0.000 0.238 108 R C 2.039 178.322 176.300 -0.027 0.000 1.136 108 R CA 1.885 58.090 56.100 0.175 0.000 0.959 108 R CB -0.559 29.834 30.300 0.156 0.000 0.856 108 R HN 0.526 nan 8.270 nan 0.000 0.437 109 N N 0.052 118.671 118.700 -0.135 0.000 2.120 109 N HA -0.128 4.616 4.740 0.007 0.000 0.188 109 N C 1.704 177.084 175.510 -0.216 0.000 1.024 109 N CA 1.113 53.977 53.050 -0.310 0.000 0.852 109 N CB 0.019 38.033 38.487 -0.788 0.000 1.003 109 N HN 0.172 nan 8.380 nan 0.000 0.424 110 I N -0.480 119.971 120.570 -0.198 0.000 2.339 110 I HA -0.024 4.150 4.170 0.007 0.000 0.245 110 I C 1.621 177.604 176.117 -0.222 0.000 1.096 110 I CA 0.733 61.933 61.300 -0.165 0.000 1.408 110 I CB 0.097 37.989 38.000 -0.180 0.000 1.092 110 I HN 0.098 nan 8.210 nan 0.000 0.423 111 A N -0.128 122.475 122.820 -0.362 0.000 2.551 111 A HA 0.582 4.906 4.320 0.007 0.000 0.252 111 A C 0.958 178.427 177.584 -0.193 0.000 1.199 111 A CA 0.368 52.180 52.037 -0.375 0.000 0.972 111 A CB -0.045 18.516 19.000 -0.732 0.000 1.153 111 A HN 0.470 nan 8.150 nan 0.000 0.559 112 G N 0.034 108.782 108.800 -0.086 0.000 2.542 112 G HA2 -0.113 3.851 3.960 0.007 0.000 0.235 112 G HA3 -0.113 3.851 3.960 0.007 0.000 0.235 112 G C -0.293 174.718 174.900 0.185 0.000 1.286 112 G CA 0.032 45.156 45.100 0.040 0.000 0.904 112 G HN 0.629 nan 8.290 nan 0.000 0.577 113 E N 0.424 120.707 120.200 0.139 0.000 2.290 113 E HA 0.436 4.790 4.350 0.007 0.000 0.277 113 E C 0.559 177.093 176.600 -0.109 0.000 1.035 113 E CA -0.294 56.192 56.400 0.143 0.000 0.873 113 E CB 0.224 29.990 29.700 0.111 0.000 1.029 113 E HN 0.589 nan 8.360 nan 0.000 0.419 114 H N 2.566 121.178 119.070 -0.764 0.000 2.652 114 H HA 0.057 4.617 4.556 0.007 0.000 0.349 114 H C 0.640 175.409 175.328 -0.932 0.000 1.099 114 H CA 0.692 56.038 56.048 -1.171 0.000 1.417 114 H CB 1.180 29.503 29.762 -2.398 0.000 1.457 114 H HN 0.610 nan 8.280 nan 0.000 0.568 115 S N 2.029 117.399 115.700 -0.550 0.000 2.562 115 S HA -0.053 4.421 4.470 0.007 0.000 0.221 115 S C 0.289 174.803 174.600 -0.143 0.000 0.975 115 S CA 0.261 58.290 58.200 -0.286 0.000 0.918 115 S CB 0.271 63.329 63.200 -0.237 0.000 0.772 115 S HN 0.625 nan 8.310 nan 0.000 0.531 116 D N -0.635 119.773 120.400 0.013 0.000 2.584 116 D HA 0.204 4.848 4.640 0.007 0.000 0.238 116 D C -0.424 175.821 176.300 -0.090 0.000 1.302 116 D CA -0.568 53.441 54.000 0.014 0.000 0.884 116 D CB -0.450 40.387 40.800 0.062 0.000 1.456 116 D HN 0.218 nan 8.370 nan 0.000 0.528 117 W N 1.278 122.537 121.300 -0.067 0.000 2.374 117 W HA -0.082 4.582 4.660 0.007 0.000 0.288 117 W C 1.680 178.139 176.519 -0.100 0.000 1.218 117 W CA 0.175 57.410 57.345 -0.183 0.000 1.245 117 W CB 0.346 29.739 29.460 -0.112 0.000 1.126 117 W HN 0.290 nan 8.180 nan 0.000 0.545 118 D N -0.060 120.438 120.400 0.165 0.000 2.144 118 D HA -0.195 4.449 4.640 0.007 0.000 0.200 118 D C 1.590 177.922 176.300 0.053 0.000 0.978 118 D CA 1.651 55.708 54.000 0.095 0.000 0.833 118 D CB -0.651 40.189 40.800 0.067 0.000 0.961 118 D HN 0.117 nan 8.370 nan 0.000 0.470 119 D N -0.402 120.019 120.400 0.035 0.000 2.097 119 D HA -0.211 4.433 4.640 0.007 0.000 0.195 119 D C 2.040 178.336 176.300 -0.007 0.000 0.989 119 D CA 0.881 54.892 54.000 0.019 0.000 0.827 119 D CB -0.368 40.460 40.800 0.048 0.000 0.966 119 D HN 0.231 nan 8.370 nan 0.000 0.456 120 Y N 1.089 121.247 120.300 -0.237 0.000 2.114 120 Y HA -0.242 4.312 4.550 0.006 0.000 0.282 120 Y C 2.516 178.369 175.900 -0.079 0.000 1.165 120 Y CA 2.177 60.121 58.100 -0.260 0.000 1.148 120 Y CB -0.089 38.046 38.460 -0.542 0.000 0.972 120 Y HN -0.094 nan 8.280 nan 0.000 0.504 121 R N -0.151 120.382 120.500 0.055 0.000 2.083 121 R HA -0.247 4.097 4.340 0.007 0.000 0.237 121 R C 2.475 178.725 176.300 -0.083 0.000 1.137 121 R CA 1.717 57.808 56.100 -0.015 0.000 0.951 121 R CB -0.591 29.734 30.300 0.041 0.000 0.851 121 R HN 0.444 nan 8.270 nan 0.000 0.434 122 Q N 1.533 121.301 119.800 -0.053 0.000 2.096 122 Q HA -0.091 4.253 4.340 0.007 0.000 0.204 122 Q C 0.667 176.617 176.000 -0.082 0.000 0.982 122 Q CA 1.591 57.363 55.803 -0.051 0.000 0.850 122 Q CB -0.157 28.566 28.738 -0.025 0.000 0.901 122 Q HN 0.284 nan 8.270 nan 0.000 0.422 126 T N 0.269 114.795 114.554 -0.046 0.000 2.803 126 T HA -0.199 4.155 4.350 0.007 0.000 0.269 126 T C 1.206 175.889 174.700 -0.029 0.000 1.052 126 T CA 2.264 64.345 62.100 -0.033 0.000 1.136 126 T CB -0.206 68.643 68.868 -0.031 0.000 0.864 126 T HN 0.471 nan 8.240 nan 0.000 0.467 127 D N 0.312 120.689 120.400 -0.038 0.000 2.339 127 D HA 0.092 4.736 4.640 0.007 0.000 0.217 127 D C 0.325 176.614 176.300 -0.019 0.000 1.050 127 D CA -0.163 53.822 54.000 -0.026 0.000 0.856 127 D CB -0.082 40.700 40.800 -0.030 0.000 0.922 127 D HN 0.167 nan 8.370 nan 0.000 0.518 128 R N -0.202 120.285 120.500 -0.022 0.000 3.322 128 R HA -0.242 4.102 4.340 0.007 0.000 0.253 128 R C -0.185 176.110 176.300 -0.009 0.000 0.987 128 R CA 0.193 56.284 56.100 -0.014 0.000 0.666 128 R CB -1.789 28.508 30.300 -0.006 0.000 1.072 128 R HN 0.063 nan 8.270 nan 0.000 0.447 129 R N 0.630 121.119 120.500 -0.019 0.000 2.491 129 R HA 0.308 4.652 4.340 0.007 0.000 0.283 129 R C -0.323 175.982 176.300 0.008 0.000 1.072 129 R CA -0.041 56.054 56.100 -0.007 0.000 1.048 129 R CB 1.010 31.294 30.300 -0.026 0.000 0.983 129 R HN 0.107 nan 8.270 nan 0.000 0.450 130 V N 5.924 125.852 119.914 0.024 0.000 2.628 130 V HA 0.354 4.478 4.120 0.007 0.000 0.306 130 V C -0.195 175.928 176.094 0.049 0.000 1.045 130 V CA -0.962 61.357 62.300 0.032 0.000 0.905 130 V CB 1.795 33.636 31.823 0.031 0.000 0.997 130 V HN 0.659 nan 8.190 nan 0.000 0.436 131 L N 5.065 126.320 121.223 0.053 0.000 2.260 131 L HA 0.529 4.873 4.340 0.007 0.000 0.289 131 L C -0.459 176.450 176.870 0.064 0.000 1.057 131 L CA -0.323 54.559 54.840 0.070 0.000 0.811 131 L CB 0.918 43.021 42.059 0.073 0.000 1.184 131 L HN 0.610 nan 8.230 nan 0.000 0.429 132 L N 4.979 126.245 121.223 0.072 0.000 2.264 132 L HA 0.425 4.769 4.340 0.007 0.000 0.289 132 L C -0.493 176.422 176.870 0.075 0.000 1.044 132 L CA -0.095 54.784 54.840 0.065 0.000 0.807 132 L CB 1.284 43.380 42.059 0.061 0.000 1.192 132 L HN 0.531 nan 8.230 nan 0.000 0.425 133 T N 6.220 120.814 114.554 0.066 0.000 2.771 133 T HA 0.414 4.768 4.350 0.007 0.000 0.281 133 T C -0.595 174.140 174.700 0.057 0.000 0.982 133 T CA -0.235 61.907 62.100 0.070 0.000 0.978 133 T CB 1.340 70.247 68.868 0.065 0.000 0.930 133 T HN 0.407 nan 8.240 nan 0.000 0.447 134 L N 7.024 128.281 121.223 0.056 0.000 2.356 134 L HA 0.462 4.805 4.340 0.007 0.000 0.264 134 L C -2.639 174.257 176.870 0.044 0.000 1.029 134 L CA -2.241 52.623 54.840 0.040 0.000 0.897 134 L CB 0.824 42.895 42.059 0.020 0.000 1.256 134 L HN 0.290 nan 8.230 nan 0.000 0.444 135 P HA 0.149 nan 4.420 nan 0.000 0.267 135 P C -0.427 176.904 177.300 0.052 0.000 1.205 135 P CA 0.268 63.402 63.100 0.057 0.000 0.765 135 P CB 0.453 32.186 31.700 0.055 0.000 0.828 136 I N 2.369 122.973 120.570 0.057 0.000 2.396 136 I HA 0.001 4.175 4.170 0.007 0.000 0.289 136 I C 1.499 177.660 176.117 0.074 0.000 1.056 136 I CA 0.465 61.756 61.300 -0.016 0.000 1.365 136 I CB 0.707 38.619 38.000 -0.147 0.000 1.407 136 I HN 0.410 nan 8.210 nan 0.000 0.509 137 S N 4.150 119.873 115.700 0.039 0.000 2.499 137 S HA 0.159 4.633 4.470 0.007 0.000 0.225 137 S C 0.339 174.837 174.600 -0.170 0.000 1.050 137 S CA 0.071 58.287 58.200 0.026 0.000 0.928 137 S CB 0.117 63.353 63.200 0.060 0.000 0.803 137 S HN 0.699 nan 8.310 nan 0.000 0.506 138 H N -0.640 118.481 119.070 0.085 0.000 2.974 138 H HA 0.723 5.283 4.556 0.006 0.000 0.366 138 H C -1.708 173.531 175.328 -0.148 0.000 1.155 138 H CA -0.700 55.416 56.048 0.113 0.000 1.186 138 H CB 2.227 32.090 29.762 0.167 0.000 1.799 138 H HN 0.076 nan 8.280 nan 0.000 0.541 139 V N 3.442 123.329 119.914 -0.046 0.000 2.638 139 V HA 0.434 4.558 4.120 0.007 0.000 0.306 139 V C -1.165 174.984 176.094 0.092 0.000 1.052 139 V CA -0.836 61.362 62.300 -0.170 0.000 0.885 139 V CB 0.914 32.484 31.823 -0.422 0.000 0.999 139 V HN 0.787 nan 8.190 nan 0.000 0.424 140 Y N 2.155 122.419 120.300 -0.059 0.000 2.715 140 Y HA 1.041 5.595 4.550 0.006 0.000 0.331 140 Y C 0.208 176.038 175.900 -0.116 0.000 1.197 140 Y CA -0.322 57.750 58.100 -0.047 0.000 1.079 140 Y CB 1.739 40.196 38.460 -0.006 0.000 1.298 140 Y HN 1.090 nan 8.280 nan 0.000 0.477 141 G N 0.172 108.967 108.800 -0.007 0.000 2.260 141 G HA2 0.281 4.245 3.960 0.007 0.000 0.250 141 G HA3 0.281 4.245 3.960 0.007 0.000 0.250 141 G C -2.638 171.976 174.900 -0.478 0.000 1.340 141 G CA -0.545 44.274 45.100 -0.468 0.000 1.056 141 G HN 1.065 nan 8.290 nan 0.000 0.471 142 L N 2.517 123.286 121.223 -0.756 0.000 2.388 142 L HA 0.668 5.012 4.340 0.007 0.000 0.267 142 L C -2.266 174.464 176.870 -0.233 0.000 0.995 142 L CA -1.962 52.660 54.840 -0.364 0.000 0.864 142 L CB 1.781 43.682 42.059 -0.263 0.000 1.216 142 L HN 0.424 nan 8.230 nan 0.000 0.430 143 P HA 0.320 nan 4.420 nan 0.000 0.275 143 P C -2.748 174.532 177.300 -0.033 0.000 1.227 143 P CA -1.302 61.750 63.100 -0.081 0.000 0.781 143 P CB 0.086 31.754 31.700 -0.053 0.000 0.906 144 P HA 0.180 nan 4.420 nan 0.000 0.274 144 P C 0.331 177.636 177.300 0.009 0.000 1.231 144 P CA 0.198 63.304 63.100 0.009 0.000 0.790 144 P CB 0.638 32.345 31.700 0.011 0.000 0.951 147 R N 0.000 120.507 120.500 0.012 0.000 2.786 147 R HA 0.000 4.344 4.340 0.007 0.000 0.208 147 R CA 0.000 56.107 56.100 0.012 0.000 0.921 147 R CB 0.000 30.308 30.300 0.013 0.000 0.687 147 R HN 0.000 nan 8.270 nan 0.000 0.535