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 3dgc_1_S DATA FIRST_RESID 19 DATA SEQUENCE EDPSDLLQHV KFQSSNFENI LTWDSGPEGT PDTVYSIEYK TYGERDWVAK DATA SEQUENCE KGcQRITRKS cDLTVETGDL QELYYARVTA VSAGGRSATK MTDRFSSLQH DATA SEQUENCE TTLKPPDVTc ISKVRSIQMI VHPTPTPIRA GDGHRLTLED IFHDLFYHLE DATA SEQUENCE LQVNRTYQMH LGGKQREYEF FGLTPDTEFL GTIMICVPTW AKESAPYMcR DATA SEQUENCE VKTLPDR 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 19 E HA 0.000 nan 4.350 nan 0.000 0.291 19 E C 0.000 176.592 176.600 -0.014 0.000 1.382 19 E CA 0.000 56.391 56.400 -0.014 0.000 0.976 19 E CB 0.000 29.693 29.700 -0.011 0.000 0.812 20 D N 2.676 123.069 120.400 -0.012 0.000 2.339 20 D HA 0.202 4.842 4.640 -0.001 0.000 0.241 20 D C -1.637 174.655 176.300 -0.014 0.000 1.183 20 D CA -2.261 51.732 54.000 -0.011 0.000 0.859 20 D CB 1.678 42.474 40.800 -0.007 0.000 1.067 20 D HN -0.166 nan 8.370 nan 0.000 0.484 21 P HA -0.138 nan 4.420 nan 0.000 0.217 21 P C 1.263 178.551 177.300 -0.019 0.000 1.151 21 P CA 0.985 64.072 63.100 -0.023 0.000 0.849 21 P CB 0.293 31.977 31.700 -0.027 0.000 0.787 22 S N -0.756 114.933 115.700 -0.018 0.000 2.465 22 S HA -0.161 4.308 4.470 -0.001 0.000 0.241 22 S C 1.339 175.929 174.600 -0.017 0.000 1.000 22 S CA 1.228 59.414 58.200 -0.024 0.000 0.964 22 S CB -1.030 62.156 63.200 -0.023 0.000 0.763 22 S HN 0.265 nan 8.310 nan 0.000 0.512 23 D N 1.138 121.532 120.400 -0.009 0.000 2.218 23 D HA -0.005 4.634 4.640 -0.001 0.000 0.204 23 D C 1.424 177.730 176.300 0.009 0.000 0.976 23 D CA 0.930 54.929 54.000 -0.003 0.000 0.853 23 D CB -0.005 40.792 40.800 -0.004 0.000 0.939 23 D HN 0.379 nan 8.370 nan 0.000 0.481 24 L N -1.236 119.997 121.223 0.016 0.000 2.840 24 L HA 0.234 4.573 4.340 -0.001 0.000 0.249 24 L C -0.313 176.615 176.870 0.097 0.000 1.119 24 L CA -0.118 54.754 54.840 0.054 0.000 0.930 24 L CB 1.178 43.258 42.059 0.034 0.000 1.295 24 L HN -0.085 nan 8.230 nan 0.000 0.534 25 L N 0.292 121.539 121.223 0.039 0.000 2.464 25 L HA 0.509 4.848 4.340 -0.001 0.000 0.266 25 L C -1.224 175.625 176.870 -0.035 0.000 0.965 25 L CA -0.024 54.833 54.840 0.028 0.000 0.833 25 L CB 2.074 44.125 42.059 -0.014 0.000 1.296 25 L HN 0.002 nan 8.230 nan 0.000 0.405 26 Q N 2.324 122.089 119.800 -0.059 0.000 2.462 26 Q HA 0.447 4.787 4.340 -0.001 0.000 0.285 26 Q C -1.122 174.799 176.000 -0.132 0.000 1.035 26 Q CA -1.068 54.607 55.803 -0.214 0.000 0.799 26 Q CB 2.263 30.698 28.738 -0.505 0.000 1.452 26 Q HN 0.726 nan 8.270 nan 0.000 0.404 27 H N -1.438 117.668 119.070 0.060 0.000 2.677 27 H HA -0.126 4.430 4.556 -0.001 0.000 0.321 27 H C -0.750 174.625 175.328 0.078 0.000 1.171 27 H CA -0.283 55.800 56.048 0.060 0.000 1.139 27 H CB -1.537 28.251 29.762 0.043 0.000 1.515 27 H HN 0.126 nan 8.280 nan 0.000 0.423 28 V N 2.123 122.132 119.914 0.158 0.000 2.405 28 V HA 0.193 4.312 4.120 -0.001 0.000 0.264 28 V C 0.632 176.764 176.094 0.064 0.000 1.048 28 V CA 0.609 62.971 62.300 0.104 0.000 0.966 28 V CB 0.723 32.550 31.823 0.007 0.000 1.015 28 V HN 0.486 nan 8.190 nan 0.000 0.477 29 K N 3.883 124.293 120.400 0.017 0.000 2.579 29 K HA 0.602 4.921 4.320 -0.001 0.000 0.284 29 K C -1.451 175.049 176.600 -0.167 0.000 0.990 29 K CA -0.962 55.316 56.287 -0.015 0.000 0.880 29 K CB 1.488 34.051 32.500 0.106 0.000 1.488 29 K HN 0.172 nan 8.250 nan 0.000 0.425 30 F N 1.051 120.923 119.950 -0.129 0.000 2.396 30 F HA 0.269 4.795 4.527 -0.001 0.000 0.343 30 F C 0.258 175.934 175.800 -0.206 0.000 1.104 30 F CA -0.067 57.719 58.000 -0.357 0.000 1.161 30 F CB 1.853 40.279 39.000 -0.956 0.000 1.146 30 F HN 0.470 nan 8.300 nan 0.000 0.522 31 Q N 2.106 121.928 119.800 0.038 0.000 2.333 31 Q HA 0.399 4.738 4.340 -0.001 0.000 0.265 31 Q C -0.954 175.089 176.000 0.072 0.000 0.989 31 Q CA -0.354 55.505 55.803 0.094 0.000 0.842 31 Q CB 1.866 30.622 28.738 0.031 0.000 1.262 31 Q HN 0.527 nan 8.270 nan 0.000 0.451 32 S N 2.264 118.055 115.700 0.152 0.000 2.561 32 S HA 0.745 5.214 4.470 -0.001 0.000 0.303 32 S C -1.496 173.147 174.600 0.071 0.000 1.110 32 S CA -0.451 57.814 58.200 0.108 0.000 1.034 32 S CB 0.993 64.288 63.200 0.159 0.000 1.010 32 S HN 0.450 nan 8.310 nan 0.000 0.482 33 S N 4.265 119.977 115.700 0.020 0.000 2.733 33 S HA 0.463 4.932 4.470 -0.001 0.000 0.294 33 S C -0.595 174.009 174.600 0.006 0.000 1.149 33 S CA -0.502 57.699 58.200 0.001 0.000 1.034 33 S CB 0.106 63.318 63.200 0.021 0.000 1.015 33 S HN 0.869 nan 8.310 nan 0.000 0.486 34 N N 2.882 121.569 118.700 -0.022 0.000 2.725 34 N HA -0.194 4.545 4.740 -0.001 0.000 0.251 34 N C -0.096 175.562 175.510 0.246 0.000 1.031 34 N CA 1.261 54.377 53.050 0.109 0.000 0.720 34 N CB -1.885 36.679 38.487 0.129 0.000 0.930 34 N HN 0.780 nan 8.380 nan 0.000 0.543 35 F N -2.802 117.166 119.950 0.031 0.000 2.973 35 F HA -0.302 4.224 4.527 -0.001 0.000 0.299 35 F C 0.875 176.678 175.800 0.005 0.000 0.737 35 F CA 1.357 59.361 58.000 0.007 0.000 1.151 35 F CB -1.372 37.604 39.000 -0.040 0.000 1.440 35 F HN 0.398 nan 8.300 nan 0.000 0.367 36 E N 1.856 122.129 120.200 0.121 0.000 2.105 36 E HA 0.201 4.550 4.350 -0.001 0.000 0.285 36 E C -0.274 176.356 176.600 0.051 0.000 1.055 36 E CA -0.422 56.021 56.400 0.071 0.000 0.843 36 E CB 0.411 30.140 29.700 0.049 0.000 1.067 36 E HN 0.165 nan 8.360 nan 0.000 0.398 37 N N 6.509 125.230 118.700 0.036 0.000 2.609 37 N HA 0.229 4.968 4.740 -0.001 0.000 0.234 37 N C -0.715 174.815 175.510 0.034 0.000 1.001 37 N CA -0.345 52.712 53.050 0.011 0.000 0.926 37 N CB 0.702 39.144 38.487 -0.075 0.000 1.130 37 N HN 0.452 nan 8.380 nan 0.000 0.510 38 I N 2.113 122.698 120.570 0.024 0.000 2.353 38 I HA 0.273 4.442 4.170 -0.001 0.000 0.293 38 I C 0.308 176.379 176.117 -0.078 0.000 0.992 38 I CA -0.926 60.364 61.300 -0.017 0.000 1.268 38 I CB 1.214 39.190 38.000 -0.039 0.000 1.387 38 I HN 0.236 nan 8.210 nan 0.000 0.478 39 L N 7.617 128.756 121.223 -0.140 0.000 2.276 39 L HA 0.552 4.891 4.340 -0.001 0.000 0.286 39 L C 0.318 177.158 176.870 -0.050 0.000 1.061 39 L CA 0.406 55.090 54.840 -0.259 0.000 0.807 39 L CB 1.098 42.998 42.059 -0.265 0.000 1.177 39 L HN 0.852 nan 8.230 nan 0.000 0.429 40 T N 1.103 115.624 114.554 -0.054 0.000 2.906 40 T HA 0.853 5.202 4.350 -0.001 0.000 0.295 40 T C -0.945 173.812 174.700 0.094 0.000 1.075 40 T CA -0.613 61.378 62.100 -0.181 0.000 1.005 40 T CB 1.432 70.171 68.868 -0.216 0.000 1.136 40 T HN 0.803 nan 8.240 nan 0.000 0.498 41 W N -0.335 120.860 121.300 -0.175 0.000 2.959 41 W HA 0.768 5.427 4.660 -0.001 0.000 0.358 41 W C -1.969 174.461 176.519 -0.148 0.000 1.228 41 W CA -0.836 56.413 57.345 -0.160 0.000 1.183 41 W CB 0.494 29.811 29.460 -0.239 0.000 1.467 41 W HN 0.570 nan 8.180 nan 0.000 0.578 42 D N 0.736 121.193 120.400 0.095 0.000 2.419 42 D HA 0.492 5.131 4.640 -0.001 0.000 0.234 42 D C -0.380 175.975 176.300 0.091 0.000 1.014 42 D CA -0.450 53.558 54.000 0.013 0.000 0.919 42 D CB 2.145 42.959 40.800 0.023 0.000 1.366 42 D HN 0.441 nan 8.370 nan 0.000 0.490 43 S N -0.769 114.984 115.700 0.089 0.000 2.652 43 S HA 0.742 5.211 4.470 -0.001 0.000 0.270 43 S C 0.504 175.144 174.600 0.066 0.000 1.243 43 S CA -0.885 57.408 58.200 0.155 0.000 0.999 43 S CB 1.578 64.893 63.200 0.191 0.000 0.973 43 S HN 0.480 nan 8.310 nan 0.000 0.544 44 G N -0.250 108.590 108.800 0.066 0.000 2.531 44 G HA2 0.516 4.476 3.960 -0.001 0.000 0.313 44 G HA3 0.516 4.476 3.960 -0.001 0.000 0.313 44 G C -2.157 172.756 174.900 0.022 0.000 1.238 44 G CA -1.960 43.152 45.100 0.019 0.000 0.994 44 G HN 0.499 nan 8.290 nan 0.000 0.493 45 P HA -0.054 nan 4.420 nan 0.000 0.218 45 P C 1.041 178.348 177.300 0.012 0.000 1.146 45 P CA 1.181 64.287 63.100 0.010 0.000 0.813 45 P CB 0.298 32.001 31.700 0.005 0.000 0.778 46 E N -0.980 119.227 120.200 0.012 0.000 2.476 46 E HA 0.171 4.521 4.350 -0.001 0.000 0.196 46 E C 1.100 177.708 176.600 0.013 0.000 1.029 46 E CA -0.367 56.038 56.400 0.008 0.000 0.896 46 E CB 0.035 29.736 29.700 0.001 0.000 1.012 46 E HN 0.156 nan 8.360 nan 0.000 0.475 47 G N 1.089 109.907 108.800 0.030 0.000 2.491 47 G HA2 0.153 4.113 3.960 -0.001 0.000 0.242 47 G HA3 0.153 4.113 3.960 -0.001 0.000 0.242 47 G C -0.163 174.753 174.900 0.027 0.000 1.266 47 G CA 0.034 45.160 45.100 0.044 0.000 0.844 47 G HN 0.009 nan 8.290 nan 0.000 0.571 48 T N 0.797 115.359 114.554 0.013 0.000 2.926 48 T HA 0.566 4.916 4.350 -0.001 0.000 0.289 48 T C -1.795 172.912 174.700 0.011 0.000 1.054 48 T CA -1.667 60.435 62.100 0.005 0.000 1.015 48 T CB 2.002 70.862 68.868 -0.014 0.000 1.167 48 T HN 0.142 nan 8.240 nan 0.000 0.526 49 P HA 0.149 nan 4.420 nan 0.000 0.233 49 P C 0.262 177.564 177.300 0.003 0.000 1.167 49 P CA 0.527 63.638 63.100 0.018 0.000 0.770 49 P CB 0.192 31.900 31.700 0.013 0.000 0.837 50 D N -2.152 118.237 120.400 -0.019 0.000 2.349 50 D HA 0.015 4.654 4.640 -0.001 0.000 0.214 50 D C 0.245 176.491 176.300 -0.090 0.000 1.063 50 D CA 0.523 54.499 54.000 -0.040 0.000 0.847 50 D CB -0.380 40.397 40.800 -0.037 0.000 0.933 50 D HN 0.078 nan 8.370 nan 0.000 0.513 51 T N 1.892 116.375 114.554 -0.118 0.000 2.829 51 T HA 0.196 4.545 4.350 -0.001 0.000 0.293 51 T C 0.628 175.041 174.700 -0.479 0.000 0.970 51 T CA -0.175 61.763 62.100 -0.270 0.000 1.168 51 T CB 0.858 69.576 68.868 -0.250 0.000 0.911 51 T HN -0.040 nan 8.240 nan 0.000 0.535 52 V N 2.687 122.320 119.914 -0.469 0.000 2.612 52 V HA 0.745 4.864 4.120 -0.001 0.000 0.301 52 V C -1.139 174.610 176.094 -0.576 0.000 1.046 52 V CA -1.123 60.934 62.300 -0.405 0.000 0.946 52 V CB 0.816 32.539 31.823 -0.166 0.000 1.003 52 V HN 0.732 nan 8.190 nan 0.000 0.459 53 Y N 1.261 121.578 120.300 0.028 0.000 2.485 53 Y HA 0.769 5.319 4.550 -0.001 0.000 0.345 53 Y C 0.408 176.262 175.900 -0.076 0.000 0.998 53 Y CA -0.676 57.391 58.100 -0.054 0.000 1.059 53 Y CB 2.569 41.013 38.460 -0.027 0.000 1.234 53 Y HN 0.724 nan 8.280 nan 0.000 0.461 54 S N 2.818 118.516 115.700 -0.004 0.000 2.594 54 S HA 0.625 5.094 4.470 -0.001 0.000 0.296 54 S C -1.194 173.338 174.600 -0.115 0.000 1.124 54 S CA -0.487 57.689 58.200 -0.040 0.000 1.011 54 S CB 0.974 64.143 63.200 -0.052 0.000 1.016 54 S HN 0.364 nan 8.310 nan 0.000 0.485 55 I N 2.732 123.259 120.570 -0.072 0.000 2.460 55 I HA 0.474 4.644 4.170 -0.001 0.000 0.298 55 I C 0.261 176.394 176.117 0.026 0.000 0.989 55 I CA -0.248 61.003 61.300 -0.082 0.000 1.173 55 I CB 1.474 39.442 38.000 -0.053 0.000 1.338 55 I HN 0.618 nan 8.210 nan 0.000 0.456 56 E N 4.469 124.689 120.200 0.034 0.000 2.392 56 E HA 0.659 5.008 4.350 -0.001 0.000 0.269 56 E C -1.705 175.152 176.600 0.428 0.000 0.924 56 E CA -0.808 55.689 56.400 0.162 0.000 0.784 56 E CB 2.905 32.611 29.700 0.010 0.000 1.292 56 E HN 0.506 nan 8.360 nan 0.000 0.447 57 Y N -1.003 119.577 120.300 0.466 0.000 2.625 57 Y HA 0.672 5.221 4.550 -0.001 0.000 0.338 57 Y C -1.165 174.980 175.900 0.409 0.000 1.123 57 Y CA -1.177 57.225 58.100 0.503 0.000 1.046 57 Y CB 1.409 40.053 38.460 0.307 0.000 1.299 57 Y HN 0.514 nan 8.280 nan 0.000 0.464 58 K N -0.217 120.370 120.400 0.311 0.000 2.555 58 K HA 0.701 5.020 4.320 -0.001 0.000 0.279 58 K C -1.764 174.992 176.600 0.261 0.000 0.986 58 K CA -0.920 55.362 56.287 -0.008 0.000 0.880 58 K CB 2.043 34.143 32.500 -0.667 0.000 1.474 58 K HN 0.681 nan 8.250 nan 0.000 0.433 59 T N 1.718 116.345 114.554 0.122 0.000 2.799 59 T HA 0.155 4.504 4.350 -0.001 0.000 0.286 59 T C -1.227 173.515 174.700 0.069 0.000 0.973 59 T CA -0.351 61.777 62.100 0.046 0.000 1.035 59 T CB 0.168 69.017 68.868 -0.032 0.000 0.932 59 T HN 0.438 nan 8.240 nan 0.000 0.469 60 Y N 2.350 122.634 120.300 -0.027 0.000 2.544 60 Y HA 0.379 4.928 4.550 -0.001 0.000 0.330 60 Y C 1.191 177.080 175.900 -0.018 0.000 1.136 60 Y CA 0.498 58.648 58.100 0.083 0.000 1.417 60 Y CB -0.222 38.302 38.460 0.108 0.000 1.229 60 Y HN 0.933 nan 8.280 nan 0.000 0.532 61 G N 3.917 112.509 108.800 -0.346 0.000 2.179 61 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.220 61 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.220 61 G C -0.037 174.743 174.900 -0.201 0.000 0.990 61 G CA 0.038 44.898 45.100 -0.401 0.000 0.646 61 G HN 0.605 nan 8.290 nan 0.000 0.517 62 E N -1.191 118.922 120.200 -0.144 0.000 2.281 62 E HA 0.648 4.997 4.350 -0.001 0.000 0.262 62 E C 0.941 177.455 176.600 -0.142 0.000 0.933 62 E CA -1.070 55.258 56.400 -0.121 0.000 0.809 62 E CB 1.318 30.960 29.700 -0.097 0.000 1.242 62 E HN 0.134 nan 8.360 nan 0.000 0.418 63 R N 0.189 120.615 120.500 -0.124 0.000 2.156 63 R HA 0.083 4.423 4.340 -0.001 0.000 0.207 63 R C -0.228 175.974 176.300 -0.164 0.000 1.040 63 R CA 0.459 56.483 56.100 -0.127 0.000 1.013 63 R CB 0.356 30.613 30.300 -0.072 0.000 0.931 63 R HN 0.443 nan 8.270 nan 0.000 0.465 64 D N -0.785 119.525 120.400 -0.150 0.000 2.193 64 D HA 0.094 4.733 4.640 -0.001 0.000 0.249 64 D C -0.734 175.441 176.300 -0.208 0.000 1.034 64 D CA -0.210 53.717 54.000 -0.122 0.000 0.902 64 D CB 0.994 41.769 40.800 -0.041 0.000 1.182 64 D HN -0.077 nan 8.370 nan 0.000 0.436 65 W N 0.609 121.870 121.300 -0.065 0.000 2.376 65 W HA 0.403 5.063 4.660 -0.001 0.000 0.322 65 W C -0.199 176.211 176.519 -0.182 0.000 1.160 65 W CA -0.572 56.708 57.345 -0.108 0.000 1.218 65 W CB 1.106 30.523 29.460 -0.072 0.000 1.205 65 W HN -0.075 nan 8.180 nan 0.000 0.559 66 V N 3.496 123.335 119.914 -0.124 0.000 2.495 66 V HA 0.622 4.741 4.120 -0.001 0.000 0.298 66 V C 0.266 176.245 176.094 -0.190 0.000 1.031 66 V CA -1.328 60.809 62.300 -0.272 0.000 0.871 66 V CB 1.048 32.511 31.823 -0.599 0.000 0.988 66 V HN 0.642 nan 8.190 nan 0.000 0.432 67 A N 3.702 126.517 122.820 -0.008 0.000 2.425 67 A HA 0.544 4.864 4.320 -0.001 0.000 0.249 67 A C 0.109 177.813 177.584 0.200 0.000 1.084 67 A CA -0.218 51.865 52.037 0.077 0.000 0.781 67 A CB 0.245 19.279 19.000 0.056 0.000 1.019 67 A HN 0.770 nan 8.150 nan 0.000 0.490 68 K N 2.389 122.940 120.400 0.251 0.000 2.250 68 K HA 0.210 4.530 4.320 -0.001 0.000 0.280 68 K C 0.802 177.490 176.600 0.147 0.000 1.098 68 K CA -0.247 56.203 56.287 0.272 0.000 0.916 68 K CB 0.491 33.132 32.500 0.235 0.000 1.209 68 K HN 0.554 nan 8.250 nan 0.000 0.461 69 K N 2.575 123.053 120.400 0.130 0.000 2.107 69 K HA -0.170 4.150 4.320 -0.001 0.000 0.211 69 K C 1.361 178.002 176.600 0.068 0.000 1.049 69 K CA 1.978 58.316 56.287 0.085 0.000 0.927 69 K CB -0.425 32.120 32.500 0.075 0.000 0.714 69 K HN 0.779 nan 8.250 nan 0.000 0.452 70 G N -0.380 108.459 108.800 0.066 0.000 3.088 70 G HA2 -0.009 3.951 3.960 -0.001 0.000 0.212 70 G HA3 -0.009 3.951 3.960 -0.001 0.000 0.212 70 G C 0.326 175.267 174.900 0.068 0.000 1.173 70 G CA -0.107 45.026 45.100 0.056 0.000 0.779 70 G HN 0.251 nan 8.290 nan 0.000 0.540 71 c N 1.532 120.180 118.600 0.081 0.000 2.975 71 c HA 0.435 5.004 4.570 -0.001 0.000 0.234 71 c C -0.320 173.820 174.090 0.084 0.000 1.666 71 c CA -1.210 55.178 56.329 0.099 0.000 1.534 71 c CB -0.657 41.923 42.510 0.116 0.000 2.642 71 c HN 0.259 nan 8.230 nan 0.000 0.516 72 Q N 0.739 120.580 119.800 0.068 0.000 2.331 72 Q HA 0.424 4.763 4.340 -0.001 0.000 0.267 72 Q C 0.239 176.265 176.000 0.044 0.000 1.006 72 Q CA -0.267 55.564 55.803 0.046 0.000 0.818 72 Q CB 1.485 30.243 28.738 0.034 0.000 1.276 72 Q HN 0.553 nan 8.270 nan 0.000 0.450 73 R N 0.760 121.279 120.500 0.031 0.000 3.516 73 R HA -0.196 4.143 4.340 -0.001 0.000 0.271 73 R C 0.385 176.714 176.300 0.048 0.000 1.098 73 R CA 0.533 56.642 56.100 0.015 0.000 0.732 73 R CB -2.120 28.179 30.300 -0.001 0.000 1.152 73 R HN 0.667 nan 8.270 nan 0.000 0.455 74 I N -4.066 116.572 120.570 0.113 0.000 2.677 74 I HA 0.282 4.452 4.170 -0.001 0.000 0.305 74 I C 1.170 177.419 176.117 0.220 0.000 0.988 74 I CA -0.572 60.821 61.300 0.155 0.000 1.260 74 I CB 1.549 39.665 38.000 0.194 0.000 1.410 74 I HN -0.149 nan 8.210 nan 0.000 0.523 75 T N 2.054 116.716 114.554 0.180 0.000 3.040 75 T HA 0.073 4.422 4.350 -0.001 0.000 0.252 75 T C 0.929 175.790 174.700 0.268 0.000 1.064 75 T CA 0.078 62.296 62.100 0.196 0.000 1.110 75 T CB -0.132 68.792 68.868 0.094 0.000 0.921 75 T HN 0.675 nan 8.240 nan 0.000 0.480 76 R N 1.529 122.137 120.500 0.180 0.000 2.822 76 R HA 0.263 4.602 4.340 -0.001 0.000 0.277 76 R C -0.155 176.118 176.300 -0.045 0.000 1.102 76 R CA -0.123 56.006 56.100 0.048 0.000 1.207 76 R CB 0.308 30.599 30.300 -0.015 0.000 1.139 76 R HN -0.005 nan 8.270 nan 0.000 0.557 77 K N 0.614 120.750 120.400 -0.440 0.000 3.010 77 K HA 0.171 4.490 4.320 -0.001 0.000 0.211 77 K C -1.038 174.481 176.600 -1.801 0.000 1.146 77 K CA -0.220 55.289 56.287 -1.295 0.000 1.070 77 K CB 0.932 32.806 32.500 -1.044 0.000 0.908 77 K HN 0.787 nan 8.250 nan 0.000 0.463 78 S N -0.995 114.000 115.700 -1.176 0.000 2.547 78 S HA 0.486 4.955 4.470 -0.001 0.000 0.270 78 S C -1.260 173.243 174.600 -0.163 0.000 1.150 78 S CA -0.972 56.807 58.200 -0.700 0.000 0.850 78 S CB 1.949 64.912 63.200 -0.394 0.000 1.118 78 S HN 0.229 nan 8.310 nan 0.000 0.461 79 c N 1.961 120.580 118.600 0.031 0.000 2.811 79 c HA 0.614 5.183 4.570 -0.001 0.000 0.352 79 c C -1.454 172.654 174.090 0.029 0.000 1.098 79 c CA -0.365 56.027 56.329 0.105 0.000 1.295 79 c CB 0.864 43.512 42.510 0.230 0.000 1.758 79 c HN 1.018 nan 8.230 nan 0.000 0.488 80 D N 4.161 124.567 120.400 0.009 0.000 2.352 80 D HA 0.262 4.901 4.640 -0.001 0.000 0.245 80 D C 0.418 176.701 176.300 -0.029 0.000 1.224 80 D CA 0.219 54.212 54.000 -0.011 0.000 0.879 80 D CB 0.730 41.522 40.800 -0.013 0.000 1.057 80 D HN 0.710 nan 8.370 nan 0.000 0.491 81 L N 3.217 124.419 121.223 -0.035 0.000 2.872 81 L HA 0.059 4.398 4.340 -0.001 0.000 0.245 81 L C 2.040 178.828 176.870 -0.137 0.000 1.211 81 L CA -0.128 54.652 54.840 -0.100 0.000 1.013 81 L CB 0.253 42.290 42.059 -0.037 0.000 1.326 81 L HN 0.283 nan 8.230 nan 0.000 0.525 82 T N -0.019 114.487 114.554 -0.080 0.000 2.665 82 T HA -0.206 4.143 4.350 -0.001 0.000 0.268 82 T C 2.004 176.645 174.700 -0.099 0.000 1.035 82 T CA 1.687 63.748 62.100 -0.064 0.000 1.151 82 T CB -0.060 68.795 68.868 -0.022 0.000 0.862 82 T HN 0.151 nan 8.240 nan 0.000 0.438 83 V N 1.218 121.069 119.914 -0.105 0.000 2.358 83 V HA -0.112 4.007 4.120 -0.001 0.000 0.246 83 V C 2.463 178.464 176.094 -0.155 0.000 1.047 83 V CA 1.669 63.909 62.300 -0.101 0.000 1.035 83 V CB -0.659 31.120 31.823 -0.072 0.000 0.658 83 V HN 0.392 nan 8.190 nan 0.000 0.452 84 E N 0.639 120.675 120.200 -0.274 0.000 2.265 84 E HA -0.123 4.227 4.350 -0.001 0.000 0.196 84 E C 1.742 178.054 176.600 -0.480 0.000 0.996 84 E CA 1.433 57.565 56.400 -0.446 0.000 0.832 84 E CB -0.302 28.776 29.700 -1.037 0.000 0.756 84 E HN 0.786 nan 8.360 nan 0.000 0.491 85 T N -3.788 110.443 114.554 -0.537 0.000 3.266 85 T HA 0.343 4.692 4.350 -0.001 0.000 0.278 85 T C 1.203 175.735 174.700 -0.280 0.000 1.010 85 T CA -0.065 61.470 62.100 -0.942 0.000 0.909 85 T CB 0.596 68.921 68.868 -0.905 0.000 1.122 85 T HN 0.084 nan 8.240 nan 0.000 0.536 86 G N 0.564 109.303 108.800 -0.102 0.000 3.314 86 G HA2 0.127 4.086 3.960 -0.001 0.000 0.238 86 G HA3 0.127 4.086 3.960 -0.001 0.000 0.238 86 G C 0.002 174.917 174.900 0.026 0.000 1.184 86 G CA -0.337 44.751 45.100 -0.020 0.000 0.806 86 G HN 0.490 nan 8.290 nan 0.000 0.536 87 D N 0.788 121.281 120.400 0.155 0.000 2.359 87 D HA 0.188 4.828 4.640 -0.001 0.000 0.230 87 D C 1.438 177.791 176.300 0.089 0.000 1.118 87 D CA -0.491 53.576 54.000 0.112 0.000 0.844 87 D CB 1.153 42.047 40.800 0.156 0.000 1.059 87 D HN 0.008 nan 8.370 nan 0.000 0.493 88 L N 2.734 123.948 121.223 -0.015 0.000 2.633 88 L HA -0.075 4.265 4.340 -0.001 0.000 0.235 88 L C 1.804 178.660 176.870 -0.023 0.000 1.163 88 L CA 0.492 55.303 54.840 -0.047 0.000 0.859 88 L CB -0.026 41.942 42.059 -0.152 0.000 0.973 88 L HN 0.329 nan 8.230 nan 0.000 0.451 89 Q N -0.669 119.123 119.800 -0.013 0.000 2.352 89 Q HA 0.164 4.503 4.340 -0.001 0.000 0.212 89 Q C 0.321 176.293 176.000 -0.048 0.000 0.888 89 Q CA 0.395 56.189 55.803 -0.015 0.000 0.934 89 Q CB 0.829 29.559 28.738 -0.013 0.000 1.093 89 Q HN 0.443 nan 8.270 nan 0.000 0.523 90 E N 0.520 120.664 120.200 -0.094 0.000 2.243 90 E HA 0.525 4.874 4.350 -0.001 0.000 0.260 90 E C -0.216 176.174 176.600 -0.351 0.000 0.985 90 E CA -0.637 55.603 56.400 -0.266 0.000 0.858 90 E CB 1.760 31.177 29.700 -0.472 0.000 1.210 90 E HN 0.008 nan 8.360 nan 0.000 0.411 91 L N 1.110 122.077 121.223 -0.427 0.000 2.370 91 L HA 0.523 4.862 4.340 -0.001 0.000 0.266 91 L C -0.881 175.734 176.870 -0.425 0.000 1.002 91 L CA -0.837 53.830 54.840 -0.289 0.000 0.818 91 L CB 1.077 43.089 42.059 -0.078 0.000 1.325 91 L HN 0.511 nan 8.230 nan 0.000 0.418 92 Y N -0.044 120.247 120.300 -0.015 0.000 2.665 92 Y HA 0.613 5.162 4.550 -0.001 0.000 0.336 92 Y C -1.115 174.751 175.900 -0.057 0.000 1.085 92 Y CA -0.911 57.243 58.100 0.089 0.000 1.096 92 Y CB 1.921 40.504 38.460 0.205 0.000 1.301 92 Y HN 0.232 nan 8.280 nan 0.000 0.493 93 Y N -0.125 120.473 120.300 0.498 0.000 2.524 93 Y HA 0.758 5.307 4.550 -0.001 0.000 0.347 93 Y C -0.430 175.838 175.900 0.613 0.000 1.005 93 Y CA -1.157 57.232 58.100 0.482 0.000 1.025 93 Y CB 2.343 40.990 38.460 0.312 0.000 1.275 93 Y HN 0.681 nan 8.280 nan 0.000 0.460 94 A N 2.837 126.082 122.820 0.707 0.000 2.454 94 A HA 0.975 5.294 4.320 -0.001 0.000 0.302 94 A C -1.266 176.482 177.584 0.273 0.000 1.079 94 A CA -1.000 51.334 52.037 0.494 0.000 0.731 94 A CB 1.930 21.006 19.000 0.127 0.000 1.299 94 A HN 0.829 nan 8.150 nan 0.000 0.413 95 R N 0.147 120.672 120.500 0.042 0.000 2.698 95 R HA 0.765 5.104 4.340 -0.001 0.000 0.275 95 R C -1.995 174.121 176.300 -0.306 0.000 1.001 95 R CA -0.680 55.298 56.100 -0.203 0.000 0.896 95 R CB 1.610 31.629 30.300 -0.469 0.000 1.218 95 R HN 0.387 nan 8.270 nan 0.000 0.462 96 V N 1.507 121.196 119.914 -0.375 0.000 2.581 96 V HA 0.501 4.620 4.120 -0.001 0.000 0.303 96 V C -0.348 175.542 176.094 -0.340 0.000 1.041 96 V CA -0.635 61.367 62.300 -0.496 0.000 0.907 96 V CB 2.098 33.379 31.823 -0.903 0.000 0.994 96 V HN 0.882 nan 8.190 nan 0.000 0.442 97 T N 3.911 118.310 114.554 -0.259 0.000 2.833 97 T HA 0.645 4.994 4.350 -0.001 0.000 0.297 97 T C -0.039 174.602 174.700 -0.098 0.000 1.015 97 T CA -0.199 61.797 62.100 -0.173 0.000 0.963 97 T CB 1.248 70.014 68.868 -0.169 0.000 0.955 97 T HN 0.928 nan 8.240 nan 0.000 0.449 98 A N 3.237 126.023 122.820 -0.056 0.000 2.310 98 A HA 0.799 5.119 4.320 -0.001 0.000 0.299 98 A C -0.434 177.068 177.584 -0.137 0.000 1.147 98 A CA -0.526 51.467 52.037 -0.073 0.000 0.818 98 A CB 0.660 19.698 19.000 0.063 0.000 1.096 98 A HN 0.663 nan 8.150 nan 0.000 0.495 99 V N 2.469 122.257 119.914 -0.210 0.000 2.569 99 V HA 0.404 4.523 4.120 -0.001 0.000 0.301 99 V C 0.324 176.320 176.094 -0.163 0.000 1.044 99 V CA -0.378 61.831 62.300 -0.151 0.000 0.874 99 V CB 1.639 33.388 31.823 -0.124 0.000 1.002 99 V HN 1.142 nan 8.190 nan 0.000 0.424 100 S N 3.779 119.411 115.700 -0.114 0.000 2.617 100 S HA 0.590 5.059 4.470 -0.001 0.000 0.269 100 S C 1.491 176.044 174.600 -0.078 0.000 1.292 100 S CA 0.141 58.283 58.200 -0.096 0.000 1.010 100 S CB 1.750 64.912 63.200 -0.064 0.000 0.944 100 S HN 1.258 nan 8.310 nan 0.000 0.536 101 A N 2.395 125.175 122.820 -0.067 0.000 1.927 101 A HA 0.007 4.326 4.320 -0.001 0.000 0.220 101 A C 2.215 179.774 177.584 -0.043 0.000 1.185 101 A CA 2.055 54.060 52.037 -0.052 0.000 0.639 101 A CB -1.895 17.080 19.000 -0.041 0.000 0.820 101 A HN 1.246 nan 8.150 nan 0.000 0.451 102 G N -2.037 106.739 108.800 -0.039 0.000 2.448 102 G HA2 0.222 4.181 3.960 -0.001 0.000 0.219 102 G HA3 0.222 4.181 3.960 -0.001 0.000 0.219 102 G C 1.272 176.151 174.900 -0.034 0.000 1.127 102 G CA 1.228 46.309 45.100 -0.032 0.000 0.766 102 G HN 1.801 nan 8.290 nan 0.000 0.552 103 G N -1.196 107.578 108.800 -0.043 0.000 2.205 103 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.180 103 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.180 103 G C 0.393 175.266 174.900 -0.044 0.000 1.004 103 G CA 0.254 45.329 45.100 -0.043 0.000 0.670 103 G HN 0.699 nan 8.290 nan 0.000 0.496 104 R N 1.296 121.770 120.500 -0.044 0.000 2.491 104 R HA 0.542 4.882 4.340 -0.001 0.000 0.283 104 R C 0.477 176.746 176.300 -0.053 0.000 1.072 104 R CA 0.777 56.852 56.100 -0.042 0.000 1.048 104 R CB 0.452 30.731 30.300 -0.035 0.000 0.983 104 R HN 0.472 nan 8.270 nan 0.000 0.450 105 S N 2.168 117.837 115.700 -0.051 0.000 2.634 105 S HA 0.915 5.384 4.470 -0.001 0.000 0.296 105 S C -1.176 173.391 174.600 -0.056 0.000 1.104 105 S CA -0.676 57.487 58.200 -0.062 0.000 0.920 105 S CB 2.230 65.390 63.200 -0.068 0.000 1.111 105 S HN 0.832 nan 8.310 nan 0.000 0.493 106 A N 0.312 123.094 122.820 -0.063 0.000 2.605 106 A HA 0.829 5.148 4.320 -0.001 0.000 0.294 106 A C -0.658 176.875 177.584 -0.086 0.000 1.062 106 A CA -0.583 51.417 52.037 -0.060 0.000 0.682 106 A CB 1.454 20.431 19.000 -0.039 0.000 1.278 106 A HN 1.111 nan 8.150 nan 0.000 0.410 107 T N 0.542 115.038 114.554 -0.096 0.000 2.909 107 T HA 0.721 5.070 4.350 -0.001 0.000 0.299 107 T C -1.303 173.326 174.700 -0.118 0.000 1.073 107 T CA -0.414 61.603 62.100 -0.138 0.000 0.999 107 T CB 1.007 69.770 68.868 -0.174 0.000 1.098 107 T HN 0.667 nan 8.240 nan 0.000 0.477 108 K N 3.118 123.433 120.400 -0.141 0.000 2.542 108 K HA 0.549 4.868 4.320 -0.001 0.000 0.259 108 K C -0.873 175.671 176.600 -0.093 0.000 0.932 108 K CA -0.775 55.458 56.287 -0.090 0.000 0.820 108 K CB 2.345 34.805 32.500 -0.067 0.000 1.345 108 K HN 0.778 nan 8.250 nan 0.000 0.432 109 M N -0.676 118.919 119.600 -0.007 0.000 2.662 109 M HA 0.500 4.979 4.480 -0.001 0.000 0.310 109 M C 0.230 176.621 176.300 0.151 0.000 1.204 109 M CA -0.646 54.699 55.300 0.075 0.000 0.891 109 M CB 1.663 34.368 32.600 0.175 0.000 1.732 109 M HN 0.594 nan 8.290 nan 0.000 0.467 110 T N -1.871 112.811 114.554 0.213 0.000 2.732 110 T HA 0.304 4.654 4.350 -0.001 0.000 0.287 110 T C -0.065 174.842 174.700 0.346 0.000 0.993 110 T CA -0.533 61.708 62.100 0.235 0.000 0.966 110 T CB 0.444 69.452 68.868 0.233 0.000 1.047 110 T HN 0.686 nan 8.240 nan 0.000 0.527 111 D N -0.146 120.429 120.400 0.291 0.000 2.411 111 D HA 0.240 4.880 4.640 -0.001 0.000 0.251 111 D C 0.436 176.818 176.300 0.136 0.000 1.201 111 D CA -0.586 53.572 54.000 0.264 0.000 0.996 111 D CB 0.426 41.344 40.800 0.196 0.000 1.101 111 D HN 0.564 nan 8.370 nan 0.000 0.504 112 R N 0.289 120.748 120.500 -0.068 0.000 2.502 112 R HA 0.020 4.360 4.340 -0.001 0.000 0.292 112 R C -0.790 175.412 176.300 -0.164 0.000 0.998 112 R CA 0.032 55.804 56.100 -0.547 0.000 1.056 112 R CB 0.021 30.051 30.300 -0.451 0.000 0.939 112 R HN 0.236 nan 8.270 nan 0.000 0.411 113 F N 3.452 123.194 119.950 -0.346 0.000 2.415 113 F HA 0.292 4.818 4.527 -0.001 0.000 0.348 113 F C -0.565 175.125 175.800 -0.184 0.000 1.119 113 F CA -0.388 57.467 58.000 -0.243 0.000 1.069 113 F CB 1.703 40.407 39.000 -0.493 0.000 1.124 113 F HN 0.386 nan 8.300 nan 0.000 0.472 114 S N 4.107 119.280 115.700 -0.880 0.000 2.718 114 S HA 0.267 4.736 4.470 -0.001 0.000 0.294 114 S C 0.785 174.786 174.600 -0.997 0.000 1.157 114 S CA -0.022 57.749 58.200 -0.716 0.000 1.121 114 S CB 0.463 63.492 63.200 -0.285 0.000 1.015 114 S HN 0.863 nan 8.310 nan 0.000 0.479 115 S N 5.491 120.527 115.700 -1.107 0.000 2.370 115 S HA -0.124 4.346 4.470 -0.001 0.000 0.226 115 S C 1.812 176.134 174.600 -0.463 0.000 1.033 115 S CA 0.989 58.764 58.200 -0.709 0.000 1.011 115 S CB -0.821 62.270 63.200 -0.182 0.000 0.852 115 S HN 0.717 nan 8.310 nan 0.000 0.457 116 L N 0.976 121.981 121.223 -0.362 0.000 2.013 116 L HA -0.189 4.150 4.340 -0.001 0.000 0.212 116 L C 3.251 179.691 176.870 -0.716 0.000 1.073 116 L CA 2.115 56.615 54.840 -0.567 0.000 0.753 116 L CB -0.540 41.022 42.059 -0.827 0.000 0.890 116 L HN 0.487 nan 8.230 nan 0.000 0.432 117 Q N -1.430 118.111 119.800 -0.431 0.000 2.096 117 Q HA -0.206 4.133 4.340 -0.001 0.000 0.197 117 Q C 2.314 178.261 176.000 -0.088 0.000 0.964 117 Q CA 1.009 56.753 55.803 -0.099 0.000 0.838 117 Q CB 0.105 28.895 28.738 0.087 0.000 0.906 117 Q HN 0.495 nan 8.270 nan 0.000 0.444 118 H N -0.150 118.771 119.070 -0.249 0.000 2.415 118 H HA 0.047 4.603 4.556 -0.001 0.000 0.297 118 H C 0.190 175.431 175.328 -0.146 0.000 1.048 118 H CA 1.048 57.010 56.048 -0.144 0.000 1.365 118 H CB -0.023 29.690 29.762 -0.082 0.000 1.421 118 H HN 0.069 nan 8.280 nan 0.000 0.533 119 T N 1.642 116.154 114.554 -0.069 0.000 2.934 119 T HA 0.087 4.436 4.350 -0.001 0.000 0.306 119 T C 0.188 174.775 174.700 -0.187 0.000 1.042 119 T CA 0.335 62.322 62.100 -0.188 0.000 1.145 119 T CB 0.251 68.688 68.868 -0.717 0.000 0.982 119 T HN 0.539 nan 8.240 nan 0.000 0.544 120 T N 3.022 117.512 114.554 -0.106 0.000 2.897 120 T HA 0.674 5.023 4.350 -0.001 0.000 0.278 120 T C -0.229 174.416 174.700 -0.092 0.000 0.981 120 T CA -1.067 60.976 62.100 -0.095 0.000 0.973 120 T CB 0.741 69.581 68.868 -0.046 0.000 1.092 120 T HN 0.460 nan 8.240 nan 0.000 0.543 121 L N 1.323 122.504 121.223 -0.070 0.000 2.325 121 L HA 0.475 4.814 4.340 -0.001 0.000 0.281 121 L C 0.446 177.315 176.870 -0.001 0.000 1.004 121 L CA -1.144 53.676 54.840 -0.033 0.000 0.823 121 L CB 1.633 43.655 42.059 -0.063 0.000 1.236 121 L HN 0.668 nan 8.230 nan 0.000 0.415 122 K N 2.773 123.190 120.400 0.028 0.000 2.187 122 K HA 0.264 4.584 4.320 -0.001 0.000 0.247 122 K C -2.306 174.329 176.600 0.058 0.000 1.019 122 K CA -1.468 54.845 56.287 0.042 0.000 0.893 122 K CB 0.008 32.539 32.500 0.052 0.000 1.025 122 K HN 0.252 nan 8.250 nan 0.000 0.500 123 P HA 0.104 nan 4.420 nan 0.000 0.272 123 P C -2.474 174.890 177.300 0.108 0.000 1.230 123 P CA -1.064 62.103 63.100 0.112 0.000 0.788 123 P CB -0.033 31.763 31.700 0.160 0.000 0.949 124 P HA 0.043 nan 4.420 nan 0.000 0.269 124 P C -0.612 176.627 177.300 -0.101 0.000 1.215 124 P CA 0.274 63.407 63.100 0.055 0.000 0.780 124 P CB 0.237 31.984 31.700 0.078 0.000 0.898 125 D N 2.152 122.484 120.400 -0.112 0.000 2.428 125 D HA 0.252 4.891 4.640 -0.001 0.000 0.221 125 D C -1.023 175.103 176.300 -0.290 0.000 1.123 125 D CA -0.062 53.832 54.000 -0.177 0.000 0.869 125 D CB 0.036 40.835 40.800 -0.001 0.000 1.032 125 D HN -0.090 nan 8.370 nan 0.000 0.506 126 V N 2.771 122.247 119.914 -0.731 0.000 2.769 126 V HA 0.550 4.669 4.120 -0.001 0.000 0.312 126 V C 0.358 176.228 176.094 -0.373 0.000 1.061 126 V CA -0.806 61.126 62.300 -0.614 0.000 0.931 126 V CB 2.279 33.752 31.823 -0.582 0.000 1.010 126 V HN 0.464 nan 8.190 nan 0.000 0.433 127 T N 2.119 116.541 114.554 -0.220 0.000 2.809 127 T HA 0.368 4.717 4.350 -0.001 0.000 0.284 127 T C -0.551 174.147 174.700 -0.004 0.000 0.992 127 T CA -0.217 61.875 62.100 -0.013 0.000 0.957 127 T CB 0.806 69.733 68.868 0.099 0.000 0.942 127 T HN 0.748 nan 8.240 nan 0.000 0.439 128 c N 4.880 123.525 118.600 0.075 0.000 2.273 128 c HA 0.590 5.159 4.570 -0.001 0.000 0.328 128 c C 0.358 174.476 174.090 0.047 0.000 1.275 128 c CA -1.037 55.332 56.329 0.066 0.000 1.704 128 c CB -1.092 41.477 42.510 0.098 0.000 2.326 128 c HN 0.760 nan 8.230 nan 0.000 0.517 129 I N 3.739 124.324 120.570 0.026 0.000 2.362 129 I HA 0.334 4.503 4.170 -0.001 0.000 0.289 129 I C 0.463 176.588 176.117 0.013 0.000 0.994 129 I CA 0.226 61.539 61.300 0.022 0.000 1.158 129 I CB 1.358 39.366 38.000 0.013 0.000 1.315 129 I HN 0.715 nan 8.210 nan 0.000 0.451 130 S N 6.159 121.871 115.700 0.020 0.000 2.541 130 S HA 0.620 5.089 4.470 -0.001 0.000 0.283 130 S C -0.406 174.205 174.600 0.018 0.000 1.196 130 S CA -0.800 57.409 58.200 0.015 0.000 1.062 130 S CB 2.046 65.268 63.200 0.036 0.000 1.009 130 S HN 0.572 nan 8.310 nan 0.000 0.502 131 K N 1.112 121.518 120.400 0.011 0.000 2.208 131 K HA 0.504 4.824 4.320 -0.001 0.000 0.240 131 K C 0.969 177.591 176.600 0.036 0.000 1.088 131 K CA -1.005 55.296 56.287 0.024 0.000 0.902 131 K CB 0.565 33.081 32.500 0.025 0.000 1.355 131 K HN 0.327 nan 8.250 nan 0.000 0.526 132 V N 0.890 120.831 119.914 0.046 0.000 2.307 132 V HA -0.151 3.969 4.120 -0.001 0.000 0.245 132 V C 1.321 177.453 176.094 0.064 0.000 1.045 132 V CA 1.661 63.995 62.300 0.056 0.000 1.024 132 V CB -0.471 31.384 31.823 0.053 0.000 0.651 132 V HN 0.558 nan 8.190 nan 0.000 0.449 133 R N -0.275 120.264 120.500 0.064 0.000 2.629 133 R HA 0.317 4.656 4.340 -0.001 0.000 0.408 133 R C -0.137 176.191 176.300 0.048 0.000 1.057 133 R CA 0.310 56.452 56.100 0.070 0.000 1.119 133 R CB 0.937 31.294 30.300 0.095 0.000 1.403 133 R HN 0.605 nan 8.270 nan 0.000 0.576 134 S N -0.727 114.970 115.700 -0.006 0.000 2.588 134 S HA 0.549 5.018 4.470 -0.001 0.000 0.269 134 S C -1.025 173.499 174.600 -0.128 0.000 1.157 134 S CA -0.942 57.206 58.200 -0.086 0.000 0.824 134 S CB 2.019 65.171 63.200 -0.080 0.000 1.126 134 S HN -0.073 nan 8.310 nan 0.000 0.464 135 I N 1.758 122.234 120.570 -0.157 0.000 2.418 135 I HA 0.463 4.633 4.170 -0.001 0.000 0.287 135 I C -0.179 175.922 176.117 -0.028 0.000 1.008 135 I CA -0.240 61.000 61.300 -0.101 0.000 1.104 135 I CB 1.536 39.432 38.000 -0.173 0.000 1.264 135 I HN 0.914 nan 8.210 nan 0.000 0.438 136 Q N 6.561 126.346 119.800 -0.026 0.000 2.245 136 Q HA 0.687 5.026 4.340 -0.001 0.000 0.256 136 Q C -1.470 174.543 176.000 0.022 0.000 0.942 136 Q CA -0.631 55.160 55.803 -0.020 0.000 0.896 136 Q CB 2.030 30.741 28.738 -0.044 0.000 1.272 136 Q HN 0.599 nan 8.270 nan 0.000 0.442 137 M N 4.493 124.119 119.600 0.043 0.000 2.142 137 M HA 0.427 4.906 4.480 -0.001 0.000 0.299 137 M C -1.177 175.111 176.300 -0.020 0.000 0.960 137 M CA -0.701 54.621 55.300 0.038 0.000 0.920 137 M CB 1.689 34.354 32.600 0.109 0.000 1.541 137 M HN 0.477 nan 8.290 nan 0.000 0.429 138 I N 4.179 124.672 120.570 -0.128 0.000 2.339 138 I HA 0.347 4.517 4.170 -0.001 0.000 0.290 138 I C -0.185 175.679 176.117 -0.422 0.000 0.994 138 I CA -0.741 60.418 61.300 -0.235 0.000 1.191 138 I CB 1.438 39.288 38.000 -0.251 0.000 1.343 138 I HN 0.337 nan 8.210 nan 0.000 0.458 139 V N 6.637 126.340 119.914 -0.351 0.000 2.406 139 V HA 0.204 4.323 4.120 -0.001 0.000 0.272 139 V C 0.336 176.239 176.094 -0.318 0.000 1.043 139 V CA -0.598 61.453 62.300 -0.415 0.000 0.915 139 V CB 0.529 32.000 31.823 -0.587 0.000 0.988 139 V HN 0.523 nan 8.190 nan 0.000 0.466 140 H N 4.934 123.938 119.070 -0.111 0.000 2.548 140 H HA 0.316 4.871 4.556 -0.001 0.000 0.331 140 H C -2.235 173.087 175.328 -0.009 0.000 1.093 140 H CA -2.342 53.673 56.048 -0.054 0.000 1.367 140 H CB 1.042 30.768 29.762 -0.059 0.000 1.455 140 H HN 0.435 nan 8.280 nan 0.000 0.519 141 P HA -0.004 nan 4.420 nan 0.000 0.265 141 P C -0.325 177.042 177.300 0.111 0.000 1.193 141 P CA 0.271 63.445 63.100 0.125 0.000 0.765 141 P CB 0.478 32.239 31.700 0.100 0.000 0.823 142 T N 5.407 120.030 114.554 0.115 0.000 2.770 142 T HA 0.384 4.733 4.350 -0.001 0.000 0.297 142 T C -2.378 172.367 174.700 0.074 0.000 0.997 142 T CA -1.482 60.675 62.100 0.095 0.000 0.949 142 T CB 0.541 69.477 68.868 0.114 0.000 0.941 142 T HN 0.206 nan 8.240 nan 0.000 0.457 143 P HA 0.319 nan 4.420 nan 0.000 0.275 143 P C 0.003 177.318 177.300 0.026 0.000 1.227 143 P CA -0.363 62.753 63.100 0.027 0.000 0.781 143 P CB 0.685 32.397 31.700 0.021 0.000 0.906 144 T N -0.550 113.999 114.554 -0.008 0.000 2.910 144 T HA 0.531 4.880 4.350 -0.001 0.000 0.287 144 T C -2.297 172.383 174.700 -0.033 0.000 1.050 144 T CA -2.297 59.804 62.100 0.003 0.000 1.011 144 T CB 1.324 70.169 68.868 -0.038 0.000 1.195 144 T HN 0.021 nan 8.240 nan 0.000 0.540 145 P HA 0.267 nan 4.420 nan 0.000 0.241 145 P C 0.055 177.308 177.300 -0.079 0.000 1.191 145 P CA 0.005 63.087 63.100 -0.030 0.000 0.771 145 P CB 0.007 31.708 31.700 0.002 0.000 0.929 146 I N 1.660 122.146 120.570 -0.141 0.000 2.578 146 I HA -0.003 4.166 4.170 -0.001 0.000 0.286 146 I C 0.941 176.936 176.117 -0.204 0.000 1.126 146 I CA 0.292 61.470 61.300 -0.204 0.000 1.380 146 I CB -0.408 37.372 38.000 -0.367 0.000 1.408 146 I HN -0.020 nan 8.210 nan 0.000 0.532 147 R N 4.962 125.368 120.500 -0.157 0.000 2.404 147 R HA 0.692 5.032 4.340 -0.001 0.000 0.291 147 R C 0.013 176.214 176.300 -0.165 0.000 1.025 147 R CA -0.472 55.534 56.100 -0.156 0.000 0.991 147 R CB 1.563 31.810 30.300 -0.088 0.000 1.053 147 R HN 0.692 nan 8.270 nan 0.000 0.479 148 A N 1.095 123.794 122.820 -0.202 0.000 2.378 148 A HA 0.572 4.891 4.320 -0.001 0.000 0.293 148 A C 1.406 178.966 177.584 -0.040 0.000 1.250 148 A CA 0.036 51.992 52.037 -0.135 0.000 0.915 148 A CB -0.028 18.869 19.000 -0.172 0.000 1.402 148 A HN 0.675 nan 8.150 nan 0.000 0.502 149 G N 0.109 108.908 108.800 -0.002 0.000 2.514 149 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.217 149 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.217 149 G C 0.819 175.742 174.900 0.038 0.000 1.198 149 G CA 1.725 46.836 45.100 0.018 0.000 0.780 149 G HN 0.905 nan 8.290 nan 0.000 0.565 150 D N -0.664 119.782 120.400 0.078 0.000 2.309 150 D HA 0.207 4.847 4.640 -0.001 0.000 0.212 150 D C 1.800 178.153 176.300 0.088 0.000 0.968 150 D CA 1.406 55.458 54.000 0.087 0.000 0.882 150 D CB -0.525 40.343 40.800 0.112 0.000 0.918 150 D HN 0.793 nan 8.370 nan 0.000 0.503 151 G N -0.292 108.554 108.800 0.076 0.000 2.159 151 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.227 151 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.227 151 G C 0.147 175.077 174.900 0.050 0.000 0.986 151 G CA 0.104 45.227 45.100 0.039 0.000 0.651 151 G HN 0.856 nan 8.290 nan 0.000 0.523 152 H N 0.404 119.463 119.070 -0.018 0.000 2.481 152 H HA 0.633 5.188 4.556 -0.001 0.000 0.339 152 H C 0.371 175.681 175.328 -0.029 0.000 1.131 152 H CA -0.685 55.352 56.048 -0.019 0.000 1.301 152 H CB 0.760 30.513 29.762 -0.014 0.000 1.476 152 H HN 0.251 nan 8.280 nan 0.000 0.529 153 R N 2.075 122.499 120.500 -0.126 0.000 2.502 153 R HA 0.068 4.407 4.340 -0.001 0.000 0.292 153 R C -0.261 175.874 176.300 -0.274 0.000 0.998 153 R CA -0.304 55.691 56.100 -0.176 0.000 1.056 153 R CB 0.212 30.478 30.300 -0.056 0.000 0.939 153 R HN 0.367 nan 8.270 nan 0.000 0.411 154 L N 2.191 123.227 121.223 -0.313 0.000 2.375 154 L HA 0.220 4.559 4.340 -0.001 0.000 0.271 154 L C 1.022 177.801 176.870 -0.151 0.000 1.107 154 L CA 0.218 54.897 54.840 -0.268 0.000 0.806 154 L CB 1.393 43.262 42.059 -0.315 0.000 1.146 154 L HN 0.706 nan 8.230 nan 0.000 0.447 155 T N -1.101 113.406 114.554 -0.078 0.000 2.912 155 T HA 0.432 4.781 4.350 -0.001 0.000 0.280 155 T C 1.327 176.003 174.700 -0.040 0.000 0.989 155 T CA -0.776 61.313 62.100 -0.018 0.000 0.995 155 T CB 0.586 69.483 68.868 0.049 0.000 1.077 155 T HN 0.420 nan 8.240 nan 0.000 0.531 156 L N -0.027 121.229 121.223 0.054 0.000 2.042 156 L HA -0.092 4.247 4.340 -0.001 0.000 0.210 156 L C 3.054 179.986 176.870 0.103 0.000 1.076 156 L CA 1.660 56.581 54.840 0.136 0.000 0.749 156 L CB -0.616 41.593 42.059 0.251 0.000 0.893 156 L HN 0.844 nan 8.230 nan 0.000 0.432 157 E N -0.032 120.224 120.200 0.094 0.000 2.110 157 E HA -0.235 4.114 4.350 -0.001 0.000 0.193 157 E C 1.708 178.308 176.600 0.001 0.000 0.988 157 E CA 1.259 57.709 56.400 0.083 0.000 0.804 157 E CB 0.104 29.879 29.700 0.125 0.000 0.745 157 E HN 0.444 nan 8.360 nan 0.000 0.458 158 D N 0.067 120.442 120.400 -0.041 0.000 2.144 158 D HA -0.132 4.507 4.640 -0.001 0.000 0.199 158 D C 1.898 178.012 176.300 -0.310 0.000 0.984 158 D CA 0.890 54.836 54.000 -0.089 0.000 0.834 158 D CB -0.031 40.728 40.800 -0.068 0.000 0.955 158 D HN 0.267 nan 8.370 nan 0.000 0.465 159 I N -0.757 119.564 120.570 -0.415 0.000 2.277 159 I HA -0.118 4.051 4.170 -0.001 0.000 0.243 159 I C 0.397 176.043 176.117 -0.786 0.000 1.094 159 I CA 0.524 61.409 61.300 -0.692 0.000 1.393 159 I CB 0.020 37.439 38.000 -0.969 0.000 1.078 159 I HN -0.191 nan 8.210 nan 0.000 0.417 160 F N 1.336 121.145 119.950 -0.235 0.000 2.303 160 F HA 0.253 4.779 4.527 -0.001 0.000 0.368 160 F C 1.367 177.100 175.800 -0.110 0.000 1.105 160 F CA -0.527 57.404 58.000 -0.115 0.000 1.153 160 F CB 0.185 39.186 39.000 0.002 0.000 1.362 160 F HN 0.025 nan 8.300 nan 0.000 0.511 161 H N 1.296 120.495 119.070 0.216 0.000 2.456 161 H HA -0.125 4.431 4.556 -0.001 0.000 0.296 161 H C 1.417 176.840 175.328 0.158 0.000 1.079 161 H CA 1.618 57.756 56.048 0.150 0.000 1.322 161 H CB 0.047 29.876 29.762 0.111 0.000 1.388 161 H HN 0.589 nan 8.280 nan 0.000 0.538 162 D N 0.237 120.812 120.400 0.291 0.000 2.340 162 D HA -0.025 4.615 4.640 -0.001 0.000 0.217 162 D C 0.930 177.371 176.300 0.234 0.000 1.081 162 D CA -0.262 53.880 54.000 0.237 0.000 0.842 162 D CB -0.406 40.522 40.800 0.213 0.000 0.934 162 D HN 0.207 nan 8.370 nan 0.000 0.511 163 L N 1.187 122.514 121.223 0.174 0.000 2.514 163 L HA 0.210 4.550 4.340 -0.001 0.000 0.280 163 L C -0.671 176.208 176.870 0.015 0.000 1.223 163 L CA -0.091 54.761 54.840 0.019 0.000 0.864 163 L CB 0.056 42.108 42.059 -0.012 0.000 1.118 163 L HN 0.052 nan 8.230 nan 0.000 0.494 164 F N 2.673 122.484 119.950 -0.233 0.000 2.645 164 F HA 0.564 5.090 4.527 -0.001 0.000 0.310 164 F C -1.849 173.749 175.800 -0.336 0.000 1.102 164 F CA -1.302 56.557 58.000 -0.236 0.000 0.952 164 F CB 0.824 39.806 39.000 -0.030 0.000 1.326 164 F HN 0.264 nan 8.300 nan 0.000 0.456 165 Y N 0.295 120.740 120.300 0.241 0.000 2.419 165 Y HA 0.519 5.068 4.550 -0.001 0.000 0.328 165 Y C -0.548 175.470 175.900 0.197 0.000 1.162 165 Y CA -0.644 57.498 58.100 0.071 0.000 1.174 165 Y CB 1.263 39.738 38.460 0.024 0.000 1.228 165 Y HN 0.803 nan 8.280 nan 0.000 0.473 166 H N 2.260 121.420 119.070 0.151 0.000 2.708 166 H HA 0.580 5.135 4.556 -0.001 0.000 0.320 166 H C -1.911 173.462 175.328 0.076 0.000 0.991 166 H CA -0.689 55.448 56.048 0.149 0.000 1.243 166 H CB 0.380 30.226 29.762 0.141 0.000 1.446 166 H HN 0.524 nan 8.280 nan 0.000 0.502 167 L N 3.836 124.896 121.223 -0.272 0.000 2.334 167 L HA 0.530 4.869 4.340 -0.001 0.000 0.273 167 L C -0.195 176.641 176.870 -0.057 0.000 1.013 167 L CA -0.439 54.320 54.840 -0.135 0.000 0.816 167 L CB 1.947 43.933 42.059 -0.122 0.000 1.278 167 L HN 0.664 nan 8.230 nan 0.000 0.431 168 E N 1.733 121.941 120.200 0.014 0.000 2.308 168 E HA 0.534 4.883 4.350 -0.001 0.000 0.275 168 E C -1.726 174.731 176.600 -0.240 0.000 0.890 168 E CA -0.826 55.553 56.400 -0.035 0.000 0.754 168 E CB 2.978 32.639 29.700 -0.064 0.000 1.207 168 E HN 0.282 nan 8.360 nan 0.000 0.426 169 L N 2.795 123.736 121.223 -0.471 0.000 2.316 169 L HA 0.317 4.656 4.340 -0.001 0.000 0.280 169 L C -0.912 175.813 176.870 -0.242 0.000 1.006 169 L CA -0.204 54.275 54.840 -0.603 0.000 0.836 169 L CB 1.507 42.784 42.059 -1.303 0.000 1.221 169 L HN 0.494 nan 8.230 nan 0.000 0.418 170 Q N 2.664 122.404 119.800 -0.101 0.000 2.294 170 Q HA 0.418 4.757 4.340 -0.001 0.000 0.257 170 Q C -0.066 175.987 176.000 0.088 0.000 0.955 170 Q CA -0.336 55.455 55.803 -0.020 0.000 0.936 170 Q CB 1.532 30.253 28.738 -0.028 0.000 1.188 170 Q HN 0.722 nan 8.270 nan 0.000 0.420 171 V N 2.870 122.861 119.914 0.129 0.000 2.686 171 V HA 0.068 4.188 4.120 -0.001 0.000 0.213 171 V C 0.377 176.503 176.094 0.053 0.000 1.163 171 V CA 0.641 63.051 62.300 0.185 0.000 1.208 171 V CB -0.262 31.812 31.823 0.418 0.000 0.840 171 V HN 0.915 nan 8.190 nan 0.000 0.505 172 N N -0.244 118.527 118.700 0.118 0.000 2.518 172 N HA 0.263 5.002 4.740 -0.001 0.000 0.284 172 N C 0.409 175.956 175.510 0.062 0.000 1.230 172 N CA -0.768 52.315 53.050 0.054 0.000 0.941 172 N CB 0.500 39.017 38.487 0.052 0.000 1.219 172 N HN 0.045 nan 8.380 nan 0.000 0.560 173 R N -1.506 119.013 120.500 0.032 0.000 2.285 173 R HA -0.028 4.311 4.340 -0.001 0.000 0.213 173 R C 0.168 176.495 176.300 0.045 0.000 1.068 173 R CA 1.507 57.623 56.100 0.026 0.000 1.004 173 R CB -0.480 29.826 30.300 0.010 0.000 0.873 173 R HN 0.854 nan 8.270 nan 0.000 0.467 174 T N -3.784 110.817 114.554 0.078 0.000 3.355 174 T HA 0.204 4.553 4.350 -0.001 0.000 0.276 174 T C -0.722 174.101 174.700 0.206 0.000 1.003 174 T CA -0.523 61.636 62.100 0.099 0.000 0.943 174 T CB 0.047 68.958 68.868 0.072 0.000 1.158 174 T HN 0.121 nan 8.240 nan 0.000 0.513 175 Y N 1.032 121.343 120.300 0.018 0.000 2.262 175 Y HA 0.399 4.948 4.550 -0.001 0.000 0.317 175 Y C -1.743 174.182 175.900 0.043 0.000 1.230 175 Y CA -0.898 57.224 58.100 0.036 0.000 1.166 175 Y CB 1.275 39.762 38.460 0.044 0.000 1.254 175 Y HN 0.331 nan 8.280 nan 0.000 0.405 176 Q N 5.978 125.573 119.800 -0.342 0.000 2.347 176 Q HA 0.655 4.994 4.340 -0.001 0.000 0.271 176 Q C -1.089 174.740 176.000 -0.285 0.000 1.064 176 Q CA -1.035 54.614 55.803 -0.256 0.000 0.800 176 Q CB 3.312 31.977 28.738 -0.121 0.000 1.304 176 Q HN 0.642 nan 8.270 nan 0.000 0.438 177 M N 2.995 122.492 119.600 -0.172 0.000 2.367 177 M HA 0.429 4.909 4.480 -0.001 0.000 0.339 177 M C -0.720 175.761 176.300 0.301 0.000 1.177 177 M CA -0.696 54.636 55.300 0.055 0.000 1.068 177 M CB 1.125 33.786 32.600 0.100 0.000 1.602 177 M HN 0.642 nan 8.290 nan 0.000 0.457 178 H N 1.996 121.157 119.070 0.152 0.000 2.865 178 H HA 0.720 5.276 4.556 -0.001 0.000 0.362 178 H C -2.184 173.150 175.328 0.011 0.000 1.114 178 H CA -1.012 55.096 56.048 0.100 0.000 1.208 178 H CB 0.952 30.698 29.762 -0.026 0.000 1.727 178 H HN 0.675 nan 8.280 nan 0.000 0.534 179 L N 1.533 122.668 121.223 -0.146 0.000 2.327 179 L HA 0.820 5.160 4.340 -0.001 0.000 0.258 179 L C 0.148 176.900 176.870 -0.197 0.000 1.024 179 L CA -0.865 53.806 54.840 -0.281 0.000 0.825 179 L CB 2.645 44.406 42.059 -0.496 0.000 1.386 179 L HN 0.994 nan 8.230 nan 0.000 0.417 180 G N -0.615 108.143 108.800 -0.069 0.000 2.703 180 G HA2 0.718 4.677 3.960 -0.001 0.000 0.294 180 G HA3 0.718 4.677 3.960 -0.001 0.000 0.294 180 G C -1.221 173.816 174.900 0.229 0.000 1.451 180 G CA -0.007 45.147 45.100 0.089 0.000 0.869 180 G HN 0.963 nan 8.290 nan 0.000 0.516 181 G N -0.660 108.366 108.800 0.377 0.000 2.324 181 G HA2 0.372 4.331 3.960 -0.001 0.000 0.293 181 G HA3 0.372 4.331 3.960 -0.001 0.000 0.293 181 G C -0.136 175.068 174.900 0.507 0.000 1.297 181 G CA -0.396 44.939 45.100 0.391 0.000 0.853 181 G HN 0.648 nan 8.290 nan 0.000 0.535 182 K N 0.011 120.625 120.400 0.357 0.000 2.361 182 K HA 0.097 4.416 4.320 -0.001 0.000 0.194 182 K C 1.380 178.192 176.600 0.353 0.000 1.032 182 K CA -0.002 56.485 56.287 0.334 0.000 1.048 182 K CB 0.332 32.956 32.500 0.207 0.000 0.842 182 K HN 0.623 nan 8.250 nan 0.000 0.526 183 Q N 1.007 120.956 119.800 0.247 0.000 2.500 183 Q HA 0.097 4.437 4.340 -0.001 0.000 0.215 183 Q C 0.519 176.561 176.000 0.070 0.000 1.062 183 Q CA 0.008 55.847 55.803 0.061 0.000 0.996 183 Q CB 0.649 29.291 28.738 -0.161 0.000 1.239 183 Q HN -0.075 nan 8.270 nan 0.000 0.578 184 R N -0.288 120.168 120.500 -0.074 0.000 2.175 184 R HA 0.172 4.511 4.340 -0.001 0.000 0.202 184 R C 0.435 176.613 176.300 -0.203 0.000 1.018 184 R CA 0.296 56.332 56.100 -0.106 0.000 1.029 184 R CB 0.283 30.539 30.300 -0.074 0.000 0.959 184 R HN 0.712 nan 8.270 nan 0.000 0.480 185 E N 0.405 120.395 120.200 -0.350 0.000 2.175 185 E HA 0.261 4.611 4.350 -0.001 0.000 0.278 185 E C -1.355 174.872 176.600 -0.622 0.000 0.969 185 E CA -0.456 55.747 56.400 -0.328 0.000 0.796 185 E CB 0.987 30.560 29.700 -0.210 0.000 1.104 185 E HN -0.083 nan 8.360 nan 0.000 0.395 186 Y N 1.414 121.623 120.300 -0.151 0.000 2.524 186 Y HA 0.332 4.881 4.550 -0.001 0.000 0.347 186 Y C -0.239 175.503 175.900 -0.265 0.000 1.005 186 Y CA -0.862 57.105 58.100 -0.221 0.000 1.025 186 Y CB 2.167 40.475 38.460 -0.253 0.000 1.275 186 Y HN 0.463 nan 8.280 nan 0.000 0.460 187 E N 2.404 122.439 120.200 -0.274 0.000 2.274 187 E HA 0.435 4.784 4.350 -0.001 0.000 0.269 187 E C -1.959 174.202 176.600 -0.730 0.000 0.891 187 E CA -0.618 55.507 56.400 -0.458 0.000 0.784 187 E CB 1.043 30.396 29.700 -0.579 0.000 1.225 187 E HN 0.471 nan 8.360 nan 0.000 0.412 188 F N 4.262 123.917 119.950 -0.492 0.000 2.424 188 F HA 0.384 4.911 4.527 -0.001 0.000 0.356 188 F C -0.068 175.449 175.800 -0.472 0.000 1.110 188 F CA -0.130 57.639 58.000 -0.384 0.000 1.161 188 F CB 0.475 39.320 39.000 -0.258 0.000 1.115 188 F HN 0.368 nan 8.300 nan 0.000 0.507 189 F N 0.108 120.111 119.950 0.088 0.000 2.461 189 F HA 0.610 5.136 4.527 -0.001 0.000 0.332 189 F C 1.055 176.886 175.800 0.051 0.000 1.073 189 F CA -0.818 57.207 58.000 0.042 0.000 1.017 189 F CB 1.203 40.214 39.000 0.019 0.000 1.301 189 F HN 0.581 nan 8.300 nan 0.000 0.492 190 G N 1.431 110.394 108.800 0.271 0.000 2.225 190 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.264 190 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.264 190 G C -1.097 173.884 174.900 0.135 0.000 1.060 190 G CA -0.630 44.574 45.100 0.174 0.000 0.833 190 G HN 0.278 nan 8.290 nan 0.000 0.498 191 L N 1.022 122.297 121.223 0.088 0.000 2.325 191 L HA 0.737 5.076 4.340 -0.001 0.000 0.278 191 L C 1.210 178.163 176.870 0.139 0.000 1.023 191 L CA -0.392 54.480 54.840 0.055 0.000 0.811 191 L CB 1.593 43.522 42.059 -0.218 0.000 1.249 191 L HN 0.437 nan 8.230 nan 0.000 0.431 192 T N 0.672 115.371 114.554 0.242 0.000 2.897 192 T HA 0.529 4.879 4.350 -0.001 0.000 0.294 192 T C -2.442 172.376 174.700 0.196 0.000 1.004 192 T CA -1.601 60.610 62.100 0.185 0.000 1.106 192 T CB 0.993 69.955 68.868 0.157 0.000 0.949 192 T HN 0.267 nan 8.240 nan 0.000 0.520 193 P HA 0.087 nan 4.420 nan 0.000 0.271 193 P C 0.444 177.810 177.300 0.110 0.000 1.238 193 P CA 0.148 63.315 63.100 0.112 0.000 0.794 193 P CB 0.151 31.896 31.700 0.075 0.000 0.959 194 D N -0.628 119.829 120.400 0.095 0.000 2.706 194 D HA -0.168 4.471 4.640 -0.001 0.000 0.230 194 D C -0.846 175.490 176.300 0.059 0.000 1.184 194 D CA 1.106 55.148 54.000 0.070 0.000 0.628 194 D CB -0.873 39.952 40.800 0.043 0.000 1.019 194 D HN 0.235 nan 8.370 nan 0.000 0.415 195 T N 0.772 115.391 114.554 0.109 0.000 2.916 195 T HA 0.428 4.777 4.350 -0.001 0.000 0.292 195 T C -0.110 174.541 174.700 -0.082 0.000 1.055 195 T CA -0.745 61.343 62.100 -0.020 0.000 1.009 195 T CB 2.050 70.881 68.868 -0.061 0.000 1.118 195 T HN -0.003 nan 8.240 nan 0.000 0.497 196 E N 0.817 120.821 120.200 -0.327 0.000 2.216 196 E HA 0.563 4.913 4.350 -0.001 0.000 0.279 196 E C -1.272 174.982 176.600 -0.576 0.000 0.997 196 E CA -0.389 55.858 56.400 -0.256 0.000 0.817 196 E CB 0.956 30.559 29.700 -0.162 0.000 1.096 196 E HN 0.372 nan 8.360 nan 0.000 0.393 197 F N 1.516 121.438 119.950 -0.047 0.000 2.599 197 F HA 0.356 4.883 4.527 -0.001 0.000 0.311 197 F C -0.733 175.011 175.800 -0.093 0.000 1.076 197 F CA -1.092 56.863 58.000 -0.076 0.000 0.937 197 F CB 1.124 40.061 39.000 -0.106 0.000 1.282 197 F HN 0.250 nan 8.300 nan 0.000 0.460 198 L N 2.215 123.479 121.223 0.068 0.000 2.276 198 L HA 0.817 5.156 4.340 -0.001 0.000 0.286 198 L C -0.190 176.643 176.870 -0.062 0.000 1.024 198 L CA -0.100 54.730 54.840 -0.015 0.000 0.826 198 L CB 0.737 42.773 42.059 -0.039 0.000 1.211 198 L HN 0.640 nan 8.230 nan 0.000 0.422 199 G N 2.902 111.656 108.800 -0.077 0.000 2.348 199 G HA2 0.577 4.536 3.960 -0.001 0.000 0.312 199 G HA3 0.577 4.536 3.960 -0.001 0.000 0.312 199 G C -0.823 174.030 174.900 -0.077 0.000 1.126 199 G CA -0.255 44.782 45.100 -0.106 0.000 0.865 199 G HN 0.557 nan 8.290 nan 0.000 0.474 200 T N 1.507 116.029 114.554 -0.054 0.000 2.879 200 T HA 0.525 4.875 4.350 -0.001 0.000 0.290 200 T C -0.792 173.934 174.700 0.044 0.000 0.993 200 T CA -0.094 61.998 62.100 -0.013 0.000 0.975 200 T CB 1.227 70.082 68.868 -0.021 0.000 0.981 200 T HN 0.359 nan 8.240 nan 0.000 0.439 201 I N 3.952 124.590 120.570 0.113 0.000 2.533 201 I HA 0.639 4.809 4.170 -0.001 0.000 0.290 201 I C -0.287 175.923 176.117 0.156 0.000 1.056 201 I CA -0.859 60.515 61.300 0.123 0.000 1.057 201 I CB 1.921 39.993 38.000 0.121 0.000 1.240 201 I HN 0.662 nan 8.210 nan 0.000 0.423 202 M N 4.940 124.633 119.600 0.155 0.000 2.572 202 M HA 0.745 5.224 4.480 -0.001 0.000 0.299 202 M C -1.618 174.743 176.300 0.102 0.000 1.205 202 M CA -0.646 54.729 55.300 0.126 0.000 0.876 202 M CB 2.405 35.057 32.600 0.086 0.000 1.728 202 M HN 0.304 nan 8.290 nan 0.000 0.458 203 I N 1.615 122.201 120.570 0.028 0.000 2.396 203 I HA 0.434 4.604 4.170 -0.001 0.000 0.292 203 I C -0.909 175.028 176.117 -0.299 0.000 0.999 203 I CA -0.512 60.716 61.300 -0.119 0.000 1.310 203 I CB 1.453 39.413 38.000 -0.066 0.000 1.404 203 I HN 0.741 nan 8.210 nan 0.000 0.496 204 C N 5.585 124.538 119.300 -0.579 0.000 2.431 204 C HA 0.523 4.982 4.460 -0.001 0.000 0.321 204 C C -0.149 174.473 174.990 -0.613 0.000 1.202 204 C CA -0.735 57.862 59.018 -0.701 0.000 1.398 204 C CB 1.431 28.429 27.740 -1.237 0.000 2.047 204 C HN 0.565 nan 8.230 nan 0.000 0.465 205 V N 6.811 126.510 119.914 -0.359 0.000 2.385 205 V HA 0.389 4.508 4.120 -0.001 0.000 0.277 205 V C -2.109 173.944 176.094 -0.069 0.000 1.012 205 V CA -1.554 60.621 62.300 -0.209 0.000 0.832 205 V CB 1.821 33.393 31.823 -0.419 0.000 1.028 205 V HN 0.722 nan 8.190 nan 0.000 0.436 206 P HA -0.098 nan 4.420 nan 0.000 0.215 206 P C 1.704 179.018 177.300 0.023 0.000 1.153 206 P CA 1.920 65.061 63.100 0.068 0.000 0.853 206 P CB 0.177 31.965 31.700 0.146 0.000 0.788 207 T N -2.039 112.538 114.554 0.037 0.000 2.685 207 T HA -0.193 4.156 4.350 -0.001 0.000 0.268 207 T C 0.793 175.326 174.700 -0.279 0.000 1.034 207 T CA 1.529 63.572 62.100 -0.095 0.000 1.149 207 T CB -0.824 68.036 68.868 -0.013 0.000 0.860 207 T HN 0.263 nan 8.240 nan 0.000 0.449 208 W N 0.242 121.522 121.300 -0.034 0.000 3.123 208 W HA 0.671 5.330 4.660 -0.002 0.000 0.383 208 W C 0.997 177.459 176.519 -0.095 0.000 1.102 208 W CA -0.271 57.042 57.345 -0.053 0.000 1.865 208 W CB -0.365 29.058 29.460 -0.062 0.000 1.111 208 W HN 0.206 nan 8.180 nan 0.000 0.621 209 A N 0.805 123.655 122.820 0.051 0.000 2.704 209 A HA -0.287 4.032 4.320 -0.001 0.000 0.299 209 A C 0.480 178.050 177.584 -0.024 0.000 1.507 209 A CA 1.139 53.177 52.037 0.001 0.000 0.776 209 A CB -1.896 17.102 19.000 -0.004 0.000 1.027 209 A HN 0.387 nan 8.150 nan 0.000 0.475 210 K N -0.405 119.954 120.400 -0.070 0.000 2.110 210 K HA 0.630 4.949 4.320 -0.001 0.000 0.263 210 K C 0.085 176.586 176.600 -0.165 0.000 0.975 210 K CA -0.366 55.839 56.287 -0.137 0.000 0.895 210 K CB 1.483 33.833 32.500 -0.250 0.000 1.060 210 K HN 0.568 nan 8.250 nan 0.000 0.448 211 E N 1.001 121.117 120.200 -0.139 0.000 2.343 211 E HA 0.183 4.532 4.350 -0.001 0.000 0.278 211 E C -1.476 175.066 176.600 -0.097 0.000 0.910 211 E CA -0.547 55.776 56.400 -0.129 0.000 0.757 211 E CB 1.800 31.442 29.700 -0.097 0.000 1.218 211 E HN 0.626 nan 8.360 nan 0.000 0.435 212 S N 2.182 117.836 115.700 -0.077 0.000 2.690 212 S HA 0.794 5.263 4.470 -0.001 0.000 0.291 212 S C 0.012 174.608 174.600 -0.006 0.000 1.138 212 S CA -0.471 57.709 58.200 -0.034 0.000 1.013 212 S CB 1.588 64.784 63.200 -0.007 0.000 1.053 212 S HN 0.622 nan 8.310 nan 0.000 0.539 213 A N 2.142 124.967 122.820 0.008 0.000 2.445 213 A HA 0.578 4.897 4.320 -0.001 0.000 0.242 213 A C -2.538 175.073 177.584 0.045 0.000 1.075 213 A CA -1.336 50.711 52.037 0.018 0.000 0.777 213 A CB -0.892 18.119 19.000 0.018 0.000 1.013 213 A HN 0.704 nan 8.150 nan 0.000 0.493 214 P HA 0.171 nan 4.420 nan 0.000 0.271 214 P C -0.984 176.367 177.300 0.085 0.000 1.218 214 P CA 0.262 63.402 63.100 0.066 0.000 0.780 214 P CB 0.274 31.996 31.700 0.036 0.000 0.901 215 Y N 3.790 124.101 120.300 0.020 0.000 2.323 215 Y HA 0.562 5.111 4.550 -0.001 0.000 0.331 215 Y C -0.576 175.328 175.900 0.007 0.000 1.092 215 Y CA -0.423 57.687 58.100 0.016 0.000 1.150 215 Y CB 0.753 39.224 38.460 0.019 0.000 1.200 215 Y HN 0.247 nan 8.280 nan 0.000 0.472 216 M N 7.224 126.319 119.600 -0.842 0.000 2.326 216 M HA 0.440 4.920 4.480 -0.001 0.000 0.306 216 M C -1.433 174.432 176.300 -0.725 0.000 1.054 216 M CA -0.814 54.144 55.300 -0.570 0.000 0.922 216 M CB 1.666 34.095 32.600 -0.284 0.000 1.632 216 M HN 0.822 nan 8.290 nan 0.000 0.436 217 c N 1.270 119.642 118.600 -0.380 0.000 2.381 217 c HA 0.796 5.365 4.570 -0.001 0.000 0.328 217 c C -0.539 173.503 174.090 -0.079 0.000 1.190 217 c CA -0.976 55.243 56.329 -0.183 0.000 1.369 217 c CB 1.053 43.588 42.510 0.042 0.000 2.029 217 c HN 1.004 nan 8.230 nan 0.000 0.448 218 R N 3.111 123.573 120.500 -0.062 0.000 2.216 218 R HA 0.682 5.021 4.340 -0.001 0.000 0.332 218 R C -0.043 176.263 176.300 0.010 0.000 1.056 218 R CA -0.018 56.066 56.100 -0.027 0.000 0.901 218 R CB 0.518 30.796 30.300 -0.037 0.000 1.039 218 R HN 1.174 nan 8.270 nan 0.000 0.456 219 V N 0.367 120.308 119.914 0.045 0.000 3.126 219 V HA 0.721 4.841 4.120 -0.001 0.000 0.314 219 V C -0.974 175.196 176.094 0.127 0.000 1.138 219 V CA -1.059 61.284 62.300 0.071 0.000 1.034 219 V CB 2.196 34.057 31.823 0.064 0.000 1.075 219 V HN 0.721 nan 8.190 nan 0.000 0.442 220 K N 1.353 121.824 120.400 0.118 0.000 2.443 220 K HA 0.586 4.906 4.320 -0.001 0.000 0.252 220 K C -0.237 176.452 176.600 0.149 0.000 0.933 220 K CA -0.190 56.186 56.287 0.149 0.000 0.792 220 K CB 2.058 34.601 32.500 0.071 0.000 1.185 220 K HN 1.123 nan 8.250 nan 0.000 0.425 221 T N 1.582 116.266 114.554 0.218 0.000 2.900 221 T HA 0.207 4.556 4.350 -0.001 0.000 0.307 221 T C 0.901 175.661 174.700 0.100 0.000 1.065 221 T CA -0.667 61.519 62.100 0.143 0.000 1.105 221 T CB 0.369 69.341 68.868 0.174 0.000 0.979 221 T HN 0.406 nan 8.240 nan 0.000 0.544 222 L N 2.888 124.153 121.223 0.071 0.000 2.476 222 L HA 0.231 4.571 4.340 -0.001 0.000 0.264 222 L C -1.538 175.365 176.870 0.056 0.000 1.224 222 L CA -1.914 52.959 54.840 0.055 0.000 0.821 222 L CB -0.181 41.905 42.059 0.044 0.000 1.101 222 L HN 0.474 nan 8.230 nan 0.000 0.488 223 P HA 0.022 nan 4.420 nan 0.000 0.273 223 P C -1.072 176.252 177.300 0.040 0.000 1.372 223 P CA 0.203 63.327 63.100 0.040 0.000 0.736 223 P CB 0.313 32.032 31.700 0.030 0.000 1.539 224 D N -4.086 116.334 120.400 0.033 0.000 2.808 224 D HA 0.517 5.156 4.640 -0.001 0.000 0.294 224 D C -1.336 174.979 176.300 0.025 0.000 1.278 224 D CA -0.593 53.425 54.000 0.031 0.000 0.756 224 D CB 0.873 41.694 40.800 0.035 0.000 1.271 224 D HN 0.271 nan 8.370 nan 0.000 0.425 225 R N 0.000 120.514 120.500 0.024 0.000 2.786 225 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 225 R CA 0.000 56.112 56.100 0.020 0.000 0.921 225 R CB 0.000 30.311 30.300 0.018 0.000 0.687 225 R HN 0.000 nan 8.270 nan 0.000 0.535