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 2rgg_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTEYKLVVVG AGGVGKSALT IQLIQNHFVD EYDPTIEDSY RKQVVIDGET DATA SEQUENCE CLLDILDTAG XXXXXXXRDQ YMRTGEGFLC VFAINNTKSF EDIHQYREQI DATA SEQUENCE KRVKDSDDVP MVLVGNKCDL AARTVESRQA QDLARSYGIP YIETSAKTRQ DATA SEQUENCE GVEDAFYTLV REIRQH 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.247 176.300 -0.088 0.000 1.140 1 M CA 0.000 55.270 55.300 -0.050 0.000 0.988 1 M CB 0.000 32.579 32.600 -0.035 0.000 1.302 2 T N 1.701 116.184 114.554 -0.119 0.000 2.928 2 T HA 0.223 4.576 4.350 0.005 0.000 0.305 2 T C -0.543 173.967 174.700 -0.317 0.000 1.035 2 T CA 0.283 62.239 62.100 -0.240 0.000 1.145 2 T CB 0.030 68.732 68.868 -0.278 0.000 0.963 2 T HN 0.525 nan 8.240 nan 0.000 0.545 3 E N 1.475 121.447 120.200 -0.380 0.000 2.199 3 E HA 0.358 4.711 4.350 0.005 0.000 0.269 3 E C -1.329 175.006 176.600 -0.441 0.000 0.899 3 E CA -0.698 55.526 56.400 -0.293 0.000 0.772 3 E CB 1.456 31.072 29.700 -0.140 0.000 1.155 3 E HN 0.545 nan 8.360 nan 0.000 0.408 4 Y N 1.498 121.791 120.300 -0.013 0.000 2.345 4 Y HA 0.255 4.807 4.550 0.004 0.000 0.331 4 Y C -0.163 175.723 175.900 -0.024 0.000 0.959 4 Y CA -0.851 57.239 58.100 -0.016 0.000 1.204 4 Y CB 1.247 39.704 38.460 -0.006 0.000 1.135 4 Y HN 0.169 nan 8.280 nan 0.000 0.477 5 K N 5.487 125.929 120.400 0.071 0.000 2.219 5 K HA 0.393 4.716 4.320 0.005 0.000 0.280 5 K C -0.905 175.661 176.600 -0.056 0.000 1.104 5 K CA -0.064 56.225 56.287 0.002 0.000 0.925 5 K CB 0.358 32.841 32.500 -0.027 0.000 1.261 5 K HN 0.557 nan 8.250 nan 0.000 0.445 6 L N 2.796 124.001 121.223 -0.030 0.000 2.322 6 L HA 0.549 4.893 4.340 0.005 0.000 0.279 6 L C -0.261 176.526 176.870 -0.138 0.000 1.036 6 L CA -1.282 53.508 54.840 -0.084 0.000 0.807 6 L CB 1.509 43.611 42.059 0.072 0.000 1.226 6 L HN 0.171 nan 8.230 nan 0.000 0.433 7 V N 2.913 122.663 119.914 -0.274 0.000 2.577 7 V HA 0.369 4.492 4.120 0.005 0.000 0.303 7 V C -0.219 175.831 176.094 -0.073 0.000 1.042 7 V CA -0.662 61.516 62.300 -0.203 0.000 0.872 7 V CB 2.371 34.031 31.823 -0.271 0.000 0.998 7 V HN 0.436 nan 8.190 nan 0.000 0.423 8 V N 5.771 125.661 119.914 -0.040 0.000 2.350 8 V HA 0.621 4.744 4.120 0.005 0.000 0.276 8 V C 0.029 176.103 176.094 -0.034 0.000 1.028 8 V CA -0.417 61.866 62.300 -0.028 0.000 0.860 8 V CB 1.418 33.235 31.823 -0.010 0.000 0.990 8 V HN 0.761 nan 8.190 nan 0.000 0.453 9 V N 2.118 122.015 119.914 -0.028 0.000 3.046 9 V HA 1.168 5.291 4.120 0.005 0.000 0.316 9 V C 0.095 175.972 176.094 -0.361 0.000 1.104 9 V CA -0.078 62.149 62.300 -0.121 0.000 1.006 9 V CB 1.664 33.487 31.823 -0.000 0.000 1.058 9 V HN 1.401 nan 8.190 nan 0.000 0.440 10 G N -0.031 108.346 108.800 -0.705 0.000 2.361 10 G HA2 0.615 4.578 3.960 0.005 0.000 0.305 10 G HA3 0.615 4.578 3.960 0.005 0.000 0.305 10 G C -0.379 174.351 174.900 -0.283 0.000 1.367 10 G CA -0.113 44.538 45.100 -0.747 0.000 0.951 10 G HN 1.996 nan 8.290 nan 0.000 0.615 11 A N -0.584 122.247 122.820 0.019 0.000 2.492 11 A HA 0.624 4.947 4.320 0.005 0.000 0.236 11 A C 1.379 179.028 177.584 0.110 0.000 1.078 11 A CA 1.032 53.187 52.037 0.197 0.000 0.773 11 A CB -0.077 19.055 19.000 0.221 0.000 1.023 11 A HN 2.375 nan 8.150 nan 0.000 0.504 12 G N -0.868 108.002 108.800 0.116 0.000 2.380 12 G HA2 0.517 4.480 3.960 0.005 0.000 0.242 12 G HA3 0.517 4.480 3.960 0.005 0.000 0.242 12 G C 1.205 176.135 174.900 0.049 0.000 1.298 12 G CA 0.464 45.604 45.100 0.065 0.000 0.878 12 G HN 2.346 nan 8.290 nan 0.000 0.542 13 G N 0.040 108.846 108.800 0.009 0.000 2.162 13 G HA2 -0.232 3.732 3.960 0.005 0.000 0.260 13 G HA3 -0.232 3.732 3.960 0.005 0.000 0.260 13 G C 1.206 176.126 174.900 0.033 0.000 0.976 13 G CA 0.932 46.038 45.100 0.009 0.000 0.655 13 G HN 1.942 nan 8.290 nan 0.000 0.533 14 V N -2.499 117.435 119.914 0.034 0.000 3.217 14 V HA 0.526 4.649 4.120 0.005 0.000 0.264 14 V C 1.897 177.994 176.094 0.005 0.000 1.135 14 V CA 1.544 63.864 62.300 0.034 0.000 1.142 14 V CB -0.199 31.652 31.823 0.046 0.000 0.754 14 V HN 2.249 nan 8.190 nan 0.000 0.484 15 G N 0.184 108.986 108.800 0.003 0.000 2.141 15 G HA2 -0.193 3.770 3.960 0.005 0.000 0.164 15 G HA3 -0.193 3.770 3.960 0.005 0.000 0.164 15 G C 0.513 175.407 174.900 -0.010 0.000 1.009 15 G CA 0.249 45.354 45.100 0.009 0.000 0.677 15 G HN 0.464 nan 8.290 nan 0.000 0.508 16 K N 0.444 120.830 120.400 -0.023 0.000 2.032 16 K HA -0.049 4.274 4.320 0.005 0.000 0.209 16 K C 2.600 179.192 176.600 -0.014 0.000 1.048 16 K CA 1.773 58.045 56.287 -0.026 0.000 0.927 16 K CB -0.236 32.244 32.500 -0.034 0.000 0.712 16 K HN 0.302 nan 8.250 nan 0.000 0.441 17 S N 0.856 116.543 115.700 -0.023 0.000 2.368 17 S HA -0.112 4.361 4.470 0.005 0.000 0.224 17 S C 2.159 176.718 174.600 -0.068 0.000 1.029 17 S CA 1.125 59.301 58.200 -0.039 0.000 0.988 17 S CB -0.223 62.961 63.200 -0.026 0.000 0.838 17 S HN 0.432 nan 8.310 nan 0.000 0.462 18 A N 1.455 124.257 122.820 -0.030 0.000 1.908 18 A HA -0.033 4.291 4.320 0.005 0.000 0.218 18 A C 2.114 179.701 177.584 0.006 0.000 1.181 18 A CA 1.170 53.211 52.037 0.007 0.000 0.627 18 A CB -0.721 18.366 19.000 0.144 0.000 0.818 18 A HN 0.447 nan 8.150 nan 0.000 0.445 19 L N -0.918 120.316 121.223 0.019 0.000 2.027 19 L HA -0.153 4.190 4.340 0.005 0.000 0.206 19 L C 2.820 179.726 176.870 0.059 0.000 1.074 19 L CA 1.801 56.680 54.840 0.066 0.000 0.745 19 L CB -0.806 41.305 42.059 0.087 0.000 0.898 19 L HN 0.354 nan 8.230 nan 0.000 0.433 20 T N 0.022 114.567 114.554 -0.015 0.000 2.777 20 T HA -0.121 4.233 4.350 0.005 0.000 0.266 20 T C 1.897 176.319 174.700 -0.464 0.000 1.040 20 T CA 1.248 63.195 62.100 -0.256 0.000 1.141 20 T CB -0.161 68.516 68.868 -0.319 0.000 0.868 20 T HN 0.189 nan 8.240 nan 0.000 0.444 21 I N 0.908 121.245 120.570 -0.388 0.000 2.315 21 I HA -0.160 4.013 4.170 0.005 0.000 0.248 21 I C 2.786 178.705 176.117 -0.330 0.000 1.117 21 I CA 0.993 62.060 61.300 -0.389 0.000 1.404 21 I CB -0.307 37.488 38.000 -0.342 0.000 1.071 21 I HN 0.180 nan 8.210 nan 0.000 0.419 22 Q N 1.298 120.955 119.800 -0.239 0.000 2.050 22 Q HA -0.226 4.117 4.340 0.005 0.000 0.202 22 Q C 2.090 177.986 176.000 -0.174 0.000 0.980 22 Q CA 1.845 57.551 55.803 -0.162 0.000 0.840 22 Q CB -0.491 28.202 28.738 -0.075 0.000 0.898 22 Q HN 0.435 nan 8.270 nan 0.000 0.424 23 L N -0.445 120.630 121.223 -0.247 0.000 2.017 23 L HA -0.139 4.205 4.340 0.005 0.000 0.208 23 L C 1.892 178.603 176.870 -0.266 0.000 1.073 23 L CA 1.659 56.304 54.840 -0.326 0.000 0.745 23 L CB -0.398 41.251 42.059 -0.684 0.000 0.894 23 L HN 0.310 nan 8.230 nan 0.000 0.432 24 I N -1.192 119.205 120.570 -0.289 0.000 2.585 24 I HA -0.095 4.078 4.170 0.005 0.000 0.254 24 I C 2.004 178.080 176.117 -0.068 0.000 1.129 24 I CA 1.061 62.256 61.300 -0.175 0.000 1.455 24 I CB -1.045 36.839 38.000 -0.193 0.000 1.111 24 I HN 0.437 nan 8.210 nan 0.000 0.433 25 Q N 0.425 120.188 119.800 -0.063 0.000 2.247 25 Q HA 0.164 4.507 4.340 0.005 0.000 0.211 25 Q C -0.373 175.719 176.000 0.152 0.000 0.861 25 Q CA -0.187 55.667 55.803 0.084 0.000 0.949 25 Q CB 0.517 29.371 28.738 0.194 0.000 1.115 25 Q HN 0.371 nan 8.270 nan 0.000 0.507 26 N N 1.784 120.500 118.700 0.026 0.000 2.727 26 N HA -0.201 4.543 4.740 0.005 0.000 0.249 26 N C -0.969 174.627 175.510 0.143 0.000 1.048 26 N CA 1.659 54.737 53.050 0.047 0.000 0.714 26 N CB -1.742 36.773 38.487 0.048 0.000 0.959 26 N HN 0.639 nan 8.380 nan 0.000 0.544 27 H N -3.780 115.299 119.070 0.016 0.000 3.042 27 H HA 0.562 5.122 4.556 0.006 0.000 0.346 27 H C -1.512 173.885 175.328 0.115 0.000 1.294 27 H CA -1.099 54.981 56.048 0.055 0.000 1.141 27 H CB 0.335 30.115 29.762 0.029 0.000 1.872 27 H HN -0.058 nan 8.280 nan 0.000 0.541 28 F N 3.022 122.968 119.950 -0.007 0.000 2.391 28 F HA 0.479 5.009 4.527 0.005 0.000 0.359 28 F C -0.962 174.842 175.800 0.006 0.000 1.122 28 F CA -1.056 56.908 58.000 -0.059 0.000 1.120 28 F CB 0.888 39.877 39.000 -0.017 0.000 1.142 28 F HN 0.486 nan 8.300 nan 0.000 0.483 29 V N 6.665 126.271 119.914 -0.513 0.000 2.370 29 V HA 0.076 4.199 4.120 0.005 0.000 0.257 29 V C 0.116 175.673 176.094 -0.895 0.000 1.064 29 V CA -0.249 61.764 62.300 -0.479 0.000 0.975 29 V CB 0.509 32.185 31.823 -0.245 0.000 1.067 29 V HN 0.640 nan 8.190 nan 0.000 0.485 30 D N 6.146 126.063 120.400 -0.806 0.000 2.772 30 D HA 0.247 4.890 4.640 0.005 0.000 0.273 30 D C 0.091 176.254 176.300 -0.227 0.000 1.233 30 D CA -0.073 53.545 54.000 -0.637 0.000 0.984 30 D CB 0.397 40.941 40.800 -0.428 0.000 1.000 30 D HN 0.851 nan 8.370 nan 0.000 0.514 31 E N 0.261 120.364 120.200 -0.162 0.000 2.407 31 E HA 0.113 4.466 4.350 0.005 0.000 0.279 31 E C -1.358 175.261 176.600 0.031 0.000 1.012 31 E CA -1.074 55.309 56.400 -0.028 0.000 0.800 31 E CB 0.700 30.388 29.700 -0.020 0.000 1.276 31 E HN 0.015 nan 8.360 nan 0.000 0.452 32 Y N 1.695 121.976 120.300 -0.031 0.000 2.436 32 Y HA 0.309 4.862 4.550 0.006 0.000 0.343 32 Y C -0.824 175.071 175.900 -0.008 0.000 1.008 32 Y CA 0.455 58.548 58.100 -0.012 0.000 1.241 32 Y CB 0.800 39.259 38.460 -0.001 0.000 1.153 32 Y HN 0.648 nan 8.280 nan 0.000 0.521 33 D N 7.516 127.792 120.400 -0.207 0.000 2.752 33 D HA 0.270 4.913 4.640 0.005 0.000 0.242 33 D C -2.885 173.303 176.300 -0.186 0.000 1.295 33 D CA -1.209 52.724 54.000 -0.111 0.000 0.846 33 D CB 0.530 41.311 40.800 -0.031 0.000 1.454 33 D HN 0.282 nan 8.370 nan 0.000 0.535 34 P HA 0.134 nan 4.420 nan 0.000 0.262 34 P C -0.351 176.905 177.300 -0.072 0.000 1.182 34 P CA 0.144 63.128 63.100 -0.193 0.000 0.761 34 P CB 0.705 32.308 31.700 -0.161 0.000 0.795 35 T N 2.902 117.427 114.554 -0.048 0.000 2.889 35 T HA 0.294 4.648 4.350 0.005 0.000 0.291 35 T C 1.466 176.171 174.700 0.008 0.000 0.995 35 T CA -0.298 61.796 62.100 -0.010 0.000 1.092 35 T CB 0.889 69.757 68.868 -0.001 0.000 0.954 35 T HN 0.240 nan 8.240 nan 0.000 0.506 36 I N 0.601 121.180 120.570 0.015 0.000 2.726 36 I HA 0.280 4.454 4.170 0.005 0.000 0.243 36 I C 0.868 177.002 176.117 0.028 0.000 1.082 36 I CA 0.327 61.644 61.300 0.028 0.000 1.447 36 I CB 0.424 38.439 38.000 0.024 0.000 1.250 36 I HN 0.576 nan 8.210 nan 0.000 0.453 37 E N 0.996 121.203 120.200 0.011 0.000 2.677 37 E HA 0.141 4.494 4.350 0.005 0.000 0.330 37 E C -1.992 174.595 176.600 -0.023 0.000 0.933 37 E CA -0.342 56.055 56.400 -0.006 0.000 0.797 37 E CB 1.233 30.939 29.700 0.009 0.000 1.326 37 E HN 0.043 nan 8.360 nan 0.000 0.404 38 D N 1.783 122.171 120.400 -0.020 0.000 2.481 38 D HA 0.457 5.101 4.640 0.005 0.000 0.244 38 D C -0.981 175.271 176.300 -0.079 0.000 1.057 38 D CA -0.475 53.480 54.000 -0.074 0.000 0.848 38 D CB 2.275 43.054 40.800 -0.035 0.000 1.388 38 D HN 0.163 nan 8.370 nan 0.000 0.475 39 S N 0.766 116.333 115.700 -0.222 0.000 2.503 39 S HA 0.583 5.056 4.470 0.005 0.000 0.301 39 S C -1.188 173.209 174.600 -0.339 0.000 1.087 39 S CA -0.618 57.497 58.200 -0.142 0.000 1.042 39 S CB 0.883 64.027 63.200 -0.092 0.000 1.043 39 S HN 0.249 nan 8.310 nan 0.000 0.489 40 Y N 1.241 121.520 120.300 -0.035 0.000 2.346 40 Y HA 0.500 5.053 4.550 0.005 0.000 0.332 40 Y C 0.226 176.105 175.900 -0.035 0.000 0.985 40 Y CA -0.813 57.264 58.100 -0.038 0.000 1.112 40 Y CB 1.361 39.787 38.460 -0.057 0.000 1.170 40 Y HN 0.415 nan 8.280 nan 0.000 0.447 41 R N 2.903 123.453 120.500 0.084 0.000 2.393 41 R HA 0.567 4.910 4.340 0.005 0.000 0.315 41 R C -1.028 175.300 176.300 0.047 0.000 0.952 41 R CA -0.928 55.202 56.100 0.049 0.000 0.842 41 R CB 1.920 32.228 30.300 0.015 0.000 1.163 41 R HN 0.537 nan 8.270 nan 0.000 0.450 42 K N 2.486 122.909 120.400 0.039 0.000 2.513 42 K HA 0.194 4.518 4.320 0.005 0.000 0.251 42 K C -1.099 175.515 176.600 0.023 0.000 0.939 42 K CA -0.611 55.692 56.287 0.027 0.000 0.793 42 K CB 1.859 34.370 32.500 0.018 0.000 1.241 42 K HN 0.487 nan 8.250 nan 0.000 0.431 43 Q N 2.514 122.324 119.800 0.018 0.000 2.288 43 Q HA 0.335 4.678 4.340 0.005 0.000 0.258 43 Q C -0.146 175.863 176.000 0.016 0.000 0.957 43 Q CA -0.616 55.197 55.803 0.016 0.000 0.919 43 Q CB 1.434 30.178 28.738 0.010 0.000 1.185 43 Q HN 0.480 nan 8.270 nan 0.000 0.408 44 V N -1.062 118.862 119.914 0.016 0.000 3.165 44 V HA 0.735 4.858 4.120 0.005 0.000 0.309 44 V C -0.887 175.200 176.094 -0.012 0.000 1.267 44 V CA -0.988 61.317 62.300 0.008 0.000 1.067 44 V CB 2.138 33.968 31.823 0.013 0.000 1.082 44 V HN 0.409 nan 8.190 nan 0.000 0.451 45 V N 1.847 121.741 119.914 -0.034 0.000 2.443 45 V HA 0.572 4.695 4.120 0.005 0.000 0.293 45 V C -0.575 175.437 176.094 -0.136 0.000 1.021 45 V CA -0.137 62.131 62.300 -0.054 0.000 0.848 45 V CB 1.209 33.016 31.823 -0.025 0.000 0.998 45 V HN 0.733 nan 8.190 nan 0.000 0.424 46 I N 3.999 124.454 120.570 -0.191 0.000 2.410 46 I HA 0.454 4.627 4.170 0.005 0.000 0.286 46 I C -0.178 175.825 176.117 -0.189 0.000 1.009 46 I CA -0.465 60.626 61.300 -0.348 0.000 1.111 46 I CB 1.646 39.315 38.000 -0.551 0.000 1.262 46 I HN 0.615 nan 8.210 nan 0.000 0.443 47 D N 5.315 125.632 120.400 -0.139 0.000 2.772 47 D HA -0.197 4.446 4.640 0.005 0.000 0.233 47 D C 1.136 177.411 176.300 -0.042 0.000 1.143 47 D CA 1.472 55.431 54.000 -0.068 0.000 0.700 47 D CB -0.964 39.797 40.800 -0.064 0.000 1.076 47 D HN 1.159 nan 8.370 nan 0.000 0.430 48 G N 0.162 108.939 108.800 -0.039 0.000 2.205 48 G HA2 -0.367 3.596 3.960 0.005 0.000 0.261 48 G HA3 -0.367 3.596 3.960 0.005 0.000 0.261 48 G C 0.100 174.991 174.900 -0.015 0.000 0.980 48 G CA 0.615 45.703 45.100 -0.020 0.000 0.632 48 G HN 0.606 nan 8.290 nan 0.000 0.533 49 E N 1.266 121.454 120.200 -0.019 0.000 2.174 49 E HA 0.491 4.844 4.350 0.005 0.000 0.282 49 E C -0.228 176.375 176.600 0.006 0.000 0.992 49 E CA -0.294 56.108 56.400 0.004 0.000 0.803 49 E CB 0.500 30.219 29.700 0.033 0.000 1.090 49 E HN 0.094 nan 8.360 nan 0.000 0.396 50 T N 4.348 118.907 114.554 0.008 0.000 2.814 50 T HA 0.270 4.623 4.350 0.005 0.000 0.297 50 T C -0.203 174.510 174.700 0.022 0.000 0.956 50 T CA -0.326 61.779 62.100 0.007 0.000 1.123 50 T CB -0.333 68.535 68.868 0.001 0.000 0.902 50 T HN 0.604 nan 8.240 nan 0.000 0.528 51 C N 3.125 122.447 119.300 0.037 0.000 3.318 51 C HA 0.851 5.314 4.460 0.005 0.000 0.322 51 C C -1.133 173.889 174.990 0.054 0.000 1.398 51 C CA -1.405 57.648 59.018 0.058 0.000 1.339 51 C CB 0.396 28.264 27.740 0.213 0.000 1.668 51 C HN 0.764 nan 8.230 nan 0.000 0.462 52 L N 1.490 122.736 121.223 0.037 0.000 2.305 52 L HA 0.709 5.053 4.340 0.005 0.000 0.284 52 L C -0.722 176.198 176.870 0.084 0.000 1.013 52 L CA -0.617 54.245 54.840 0.037 0.000 0.819 52 L CB 1.043 43.101 42.059 -0.001 0.000 1.227 52 L HN 0.771 nan 8.230 nan 0.000 0.417 53 L N 4.830 126.105 121.223 0.087 0.000 2.260 53 L HA 0.384 4.728 4.340 0.005 0.000 0.289 53 L C -0.409 176.503 176.870 0.069 0.000 1.057 53 L CA -0.293 54.611 54.840 0.105 0.000 0.811 53 L CB 1.048 43.148 42.059 0.068 0.000 1.184 53 L HN 0.585 nan 8.230 nan 0.000 0.429 54 D N 5.730 126.171 120.400 0.070 0.000 2.472 54 D HA 0.352 4.995 4.640 0.005 0.000 0.234 54 D C -0.512 175.821 176.300 0.054 0.000 1.088 54 D CA -0.327 53.702 54.000 0.048 0.000 0.882 54 D CB 0.880 41.694 40.800 0.023 0.000 1.037 54 D HN 0.312 nan 8.370 nan 0.000 0.520 55 I N 3.651 124.269 120.570 0.080 0.000 2.336 55 I HA 0.215 4.388 4.170 0.005 0.000 0.292 55 I C -0.127 176.052 176.117 0.103 0.000 0.991 55 I CA -1.002 60.353 61.300 0.092 0.000 1.227 55 I CB 1.814 39.869 38.000 0.092 0.000 1.366 55 I HN 0.179 nan 8.210 nan 0.000 0.466 56 L N 6.558 127.798 121.223 0.028 0.000 2.265 56 L HA 0.401 4.744 4.340 0.005 0.000 0.289 56 L C -0.579 176.270 176.870 -0.035 0.000 1.033 56 L CA -0.038 54.789 54.840 -0.022 0.000 0.814 56 L CB 1.046 43.033 42.059 -0.119 0.000 1.203 56 L HN 0.440 nan 8.230 nan 0.000 0.423 57 D N 3.124 123.545 120.400 0.034 0.000 2.359 57 D HA 0.318 4.961 4.640 0.005 0.000 0.230 57 D C -0.086 176.184 176.300 -0.050 0.000 1.118 57 D CA -0.085 53.933 54.000 0.030 0.000 0.844 57 D CB 0.925 41.821 40.800 0.160 0.000 1.059 57 D HN 0.662 nan 8.370 nan 0.000 0.493 58 T N 0.510 114.993 114.554 -0.118 0.000 2.862 58 T HA 0.741 5.094 4.350 0.005 0.000 0.276 58 T C 0.303 174.992 174.700 -0.019 0.000 0.974 58 T CA -0.951 61.067 62.100 -0.137 0.000 0.966 58 T CB 1.370 70.072 68.868 -0.276 0.000 1.072 58 T HN 0.340 nan 8.240 nan 0.000 0.538 59 A N 0.357 123.202 122.820 0.041 0.000 2.327 59 A HA 0.712 5.035 4.320 0.005 0.000 0.283 59 A C 0.791 178.439 177.584 0.107 0.000 1.127 59 A CA -0.298 51.779 52.037 0.066 0.000 0.810 59 A CB -0.044 19.005 19.000 0.081 0.000 1.066 59 A HN 1.223 nan 8.150 nan 0.000 0.492 69 D N 1.841 122.036 120.400 -0.343 0.000 2.133 69 D HA -0.241 4.402 4.640 0.005 0.000 0.192 69 D C 1.725 177.925 176.300 -0.166 0.000 1.001 69 D CA 1.822 55.694 54.000 -0.214 0.000 0.844 69 D CB -0.021 40.705 40.800 -0.124 0.000 0.944 69 D HN 0.264 nan 8.370 nan 0.000 0.447 70 Q N -0.671 119.049 119.800 -0.134 0.000 2.030 70 Q HA -0.233 4.111 4.340 0.005 0.000 0.204 70 Q C 2.264 178.296 176.000 0.053 0.000 0.986 70 Q CA 1.590 57.377 55.803 -0.026 0.000 0.843 70 Q CB -0.223 28.524 28.738 0.015 0.000 0.904 70 Q HN 0.583 nan 8.270 nan 0.000 0.420 71 Y N -1.427 118.921 120.300 0.080 0.000 2.439 71 Y HA 0.079 4.632 4.550 0.005 0.000 0.292 71 Y C 1.738 177.742 175.900 0.175 0.000 1.130 71 Y CA 0.677 58.837 58.100 0.100 0.000 1.254 71 Y CB -0.548 37.968 38.460 0.094 0.000 1.000 71 Y HN 0.043 nan 8.280 nan 0.000 0.554 72 M N 0.285 120.006 119.600 0.203 0.000 2.254 72 M HA -0.064 4.419 4.480 0.005 0.000 0.265 72 M C 2.434 178.935 176.300 0.335 0.000 1.066 72 M CA 1.561 57.096 55.300 0.390 0.000 1.123 72 M CB -0.258 32.357 32.600 0.025 0.000 1.388 72 M HN 0.264 nan 8.290 nan 0.000 0.425 73 R N 0.461 121.053 120.500 0.154 0.000 2.075 73 R HA -0.123 4.221 4.340 0.005 0.000 0.232 73 R C 2.161 178.542 176.300 0.135 0.000 1.126 73 R CA 2.060 58.229 56.100 0.115 0.000 0.963 73 R CB -0.180 30.152 30.300 0.053 0.000 0.858 73 R HN 0.451 nan 8.270 nan 0.000 0.435 74 T N -2.552 112.084 114.554 0.136 0.000 3.043 74 T HA 0.139 4.492 4.350 0.005 0.000 0.263 74 T C 1.048 175.791 174.700 0.071 0.000 1.094 74 T CA 0.273 62.430 62.100 0.094 0.000 1.127 74 T CB -0.032 68.883 68.868 0.079 0.000 0.905 74 T HN 0.255 nan 8.240 nan 0.000 0.490 75 G N 0.653 109.509 108.800 0.092 0.000 2.441 75 G HA2 0.285 4.248 3.960 0.005 0.000 0.243 75 G HA3 0.285 4.248 3.960 0.005 0.000 0.243 75 G C 0.277 175.102 174.900 -0.125 0.000 1.281 75 G CA -0.463 44.551 45.100 -0.144 0.000 0.854 75 G HN 0.449 nan 8.290 nan 0.000 0.560 76 E N 0.858 120.951 120.200 -0.178 0.000 2.251 76 E HA 0.168 4.521 4.350 0.005 0.000 0.194 76 E C 1.245 177.787 176.600 -0.097 0.000 0.964 76 E CA 0.453 56.810 56.400 -0.071 0.000 0.868 76 E CB 0.614 30.310 29.700 -0.007 0.000 0.828 76 E HN 0.552 nan 8.360 nan 0.000 0.481 77 G N 0.253 108.887 108.800 -0.277 0.000 2.667 77 G HA2 0.536 4.500 3.960 0.005 0.000 0.298 77 G HA3 0.536 4.500 3.960 0.005 0.000 0.298 77 G C -1.494 173.140 174.900 -0.444 0.000 1.377 77 G CA -0.636 44.366 45.100 -0.163 0.000 0.964 77 G HN -0.069 nan 8.290 nan 0.000 0.493 78 F N 0.237 120.186 119.950 -0.002 0.000 2.540 78 F HA 0.535 5.065 4.527 0.004 0.000 0.317 78 F C 0.081 175.855 175.800 -0.045 0.000 1.104 78 F CA -0.891 57.104 58.000 -0.008 0.000 0.913 78 F CB 2.449 41.456 39.000 0.012 0.000 1.170 78 F HN 0.101 nan 8.300 nan 0.000 0.450 79 L N 3.230 124.487 121.223 0.056 0.000 2.262 79 L HA 0.384 4.727 4.340 0.005 0.000 0.288 79 L C -0.979 175.895 176.870 0.007 0.000 1.035 79 L CA -0.447 54.361 54.840 -0.054 0.000 0.820 79 L CB 0.984 42.886 42.059 -0.261 0.000 1.204 79 L HN 0.673 nan 8.230 nan 0.000 0.424 80 C N 4.396 123.727 119.300 0.051 0.000 2.225 80 C HA 0.426 4.889 4.460 0.005 0.000 0.328 80 C C 0.538 175.577 174.990 0.081 0.000 1.187 80 C CA -0.742 58.305 59.018 0.048 0.000 1.665 80 C CB 0.278 28.082 27.740 0.107 0.000 2.253 80 C HN 0.434 nan 8.230 nan 0.000 0.497 81 V N 5.278 125.191 119.914 -0.002 0.000 2.472 81 V HA 0.689 4.812 4.120 0.005 0.000 0.290 81 V C -0.147 176.024 176.094 0.129 0.000 1.037 81 V CA -0.355 61.952 62.300 0.011 0.000 0.908 81 V CB 1.057 32.831 31.823 -0.081 0.000 0.985 81 V HN 0.763 nan 8.190 nan 0.000 0.454 82 F N 1.892 121.892 119.950 0.083 0.000 2.650 82 F HA 0.985 5.515 4.527 0.004 0.000 0.320 82 F C -0.209 175.656 175.800 0.109 0.000 1.091 82 F CA -1.459 56.617 58.000 0.126 0.000 0.962 82 F CB 1.577 40.726 39.000 0.248 0.000 1.363 82 F HN 0.579 nan 8.300 nan 0.000 0.482 83 A N 1.675 124.608 122.820 0.189 0.000 2.304 83 A HA 0.594 4.918 4.320 0.005 0.000 0.323 83 A C 0.469 178.163 177.584 0.182 0.000 1.195 83 A CA -0.554 51.504 52.037 0.035 0.000 0.826 83 A CB 0.399 19.445 19.000 0.077 0.000 1.184 83 A HN 1.115 nan 8.150 nan 0.000 0.496 84 I N 0.722 121.313 120.570 0.036 0.000 3.010 84 I HA -0.091 4.082 4.170 0.005 0.000 0.271 84 I C 0.941 177.125 176.117 0.111 0.000 1.293 84 I CA 1.460 62.843 61.300 0.138 0.000 1.452 84 I CB -0.546 37.483 38.000 0.047 0.000 1.082 84 I HN 0.553 nan 8.210 nan 0.000 0.484 85 N N 1.037 119.795 118.700 0.096 0.000 2.234 85 N HA 0.059 4.803 4.740 0.005 0.000 0.227 85 N C -0.427 175.141 175.510 0.097 0.000 1.151 85 N CA -0.182 52.914 53.050 0.076 0.000 0.865 85 N CB -0.494 38.024 38.487 0.052 0.000 1.066 85 N HN 0.652 nan 8.380 nan 0.000 0.515 86 N N -0.041 118.747 118.700 0.146 0.000 2.648 86 N HA 0.159 4.902 4.740 0.005 0.000 0.261 86 N C -0.206 175.420 175.510 0.195 0.000 1.138 86 N CA -0.135 53.008 53.050 0.156 0.000 0.804 86 N CB 0.880 39.466 38.487 0.165 0.000 1.237 86 N HN -0.160 nan 8.380 nan 0.000 0.532 87 T N 1.342 115.981 114.554 0.143 0.000 2.759 87 T HA -0.172 4.181 4.350 0.005 0.000 0.269 87 T C 1.692 176.495 174.700 0.173 0.000 1.042 87 T CA 1.140 63.330 62.100 0.149 0.000 1.140 87 T CB -0.001 68.924 68.868 0.094 0.000 0.864 87 T HN 0.481 nan 8.240 nan 0.000 0.455 88 K N 1.113 121.596 120.400 0.137 0.000 2.063 88 K HA -0.142 4.182 4.320 0.005 0.000 0.208 88 K C 2.616 179.306 176.600 0.151 0.000 1.048 88 K CA 1.636 57.995 56.287 0.120 0.000 0.928 88 K CB -0.182 32.379 32.500 0.101 0.000 0.713 88 K HN 0.449 nan 8.250 nan 0.000 0.442 89 S N -0.051 115.771 115.700 0.202 0.000 2.399 89 S HA -0.174 4.300 4.470 0.005 0.000 0.231 89 S C 1.874 176.639 174.600 0.275 0.000 1.022 89 S CA 0.873 59.226 58.200 0.256 0.000 0.983 89 S CB -0.558 62.817 63.200 0.290 0.000 0.803 89 S HN 0.403 nan 8.310 nan 0.000 0.480 90 F N 2.853 122.824 119.950 0.035 0.000 2.163 90 F HA 0.115 4.645 4.527 0.005 0.000 0.297 90 F C 2.208 177.924 175.800 -0.141 0.000 1.094 90 F CA 1.464 59.291 58.000 -0.289 0.000 1.290 90 F CB -0.504 38.190 39.000 -0.509 0.000 1.017 90 F HN 0.229 nan 8.300 nan 0.000 0.483 91 E N -0.308 119.827 120.200 -0.107 0.000 2.204 91 E HA -0.197 4.156 4.350 0.005 0.000 0.195 91 E C 1.516 178.065 176.600 -0.084 0.000 0.990 91 E CA 1.153 57.457 56.400 -0.160 0.000 0.821 91 E CB -0.255 29.431 29.700 -0.024 0.000 0.750 91 E HN 0.454 nan 8.360 nan 0.000 0.477 92 D N 0.728 121.142 120.400 0.023 0.000 2.269 92 D HA -0.082 4.561 4.640 0.005 0.000 0.208 92 D C 1.873 178.285 176.300 0.187 0.000 0.963 92 D CA 0.372 54.435 54.000 0.104 0.000 0.864 92 D CB 0.035 40.976 40.800 0.234 0.000 0.936 92 D HN 0.122 nan 8.370 nan 0.000 0.505 93 I N 1.064 121.720 120.570 0.143 0.000 2.145 93 I HA -0.320 3.853 4.170 0.005 0.000 0.244 93 I C 2.347 178.562 176.117 0.163 0.000 1.075 93 I CA 1.406 62.824 61.300 0.197 0.000 1.332 93 I CB -1.207 36.800 38.000 0.011 0.000 1.033 93 I HN 0.158 nan 8.210 nan 0.000 0.410 94 H N 1.340 120.403 119.070 -0.012 0.000 2.357 94 H HA -0.223 4.336 4.556 0.004 0.000 0.296 94 H C 2.288 177.580 175.328 -0.060 0.000 1.108 94 H CA 2.250 58.293 56.048 -0.009 0.000 1.273 94 H CB -0.071 29.666 29.762 -0.041 0.000 1.367 94 H HN 0.419 nan 8.280 nan 0.000 0.498 95 Q N -1.164 118.553 119.800 -0.138 0.000 2.124 95 Q HA -0.177 4.166 4.340 0.005 0.000 0.202 95 Q C 2.017 177.822 176.000 -0.326 0.000 0.977 95 Q CA 1.597 57.229 55.803 -0.286 0.000 0.850 95 Q CB -0.156 28.409 28.738 -0.289 0.000 0.901 95 Q HN 0.592 nan 8.270 nan 0.000 0.429 96 Y N 0.425 120.650 120.300 -0.125 0.000 2.163 96 Y HA -0.225 4.328 4.550 0.004 0.000 0.288 96 Y C 2.582 178.350 175.900 -0.221 0.000 1.136 96 Y CA 1.461 59.489 58.100 -0.120 0.000 1.147 96 Y CB -0.264 38.171 38.460 -0.042 0.000 0.987 96 Y HN 0.028 nan 8.280 nan 0.000 0.509 97 R N 0.904 121.336 120.500 -0.113 0.000 2.094 97 R HA -0.172 4.172 4.340 0.005 0.000 0.239 97 R C 1.926 178.019 176.300 -0.345 0.000 1.137 97 R CA 2.007 57.924 56.100 -0.306 0.000 0.943 97 R CB -0.478 29.526 30.300 -0.492 0.000 0.850 97 R HN 0.158 nan 8.270 nan 0.000 0.433 98 E N 0.440 120.403 120.200 -0.396 0.000 2.110 98 E HA -0.237 4.116 4.350 0.005 0.000 0.193 98 E C 1.903 178.352 176.600 -0.251 0.000 0.988 98 E CA 1.381 57.573 56.400 -0.347 0.000 0.804 98 E CB -0.270 29.174 29.700 -0.427 0.000 0.745 98 E HN 0.604 nan 8.360 nan 0.000 0.458 99 Q N 0.246 119.904 119.800 -0.237 0.000 2.079 99 Q HA -0.098 4.245 4.340 0.005 0.000 0.200 99 Q C 2.299 178.175 176.000 -0.206 0.000 0.974 99 Q CA 0.911 56.597 55.803 -0.195 0.000 0.840 99 Q CB -0.030 28.601 28.738 -0.180 0.000 0.898 99 Q HN 0.250 nan 8.270 nan 0.000 0.430 100 I N 0.510 120.921 120.570 -0.264 0.000 2.226 100 I HA -0.291 3.882 4.170 0.005 0.000 0.245 100 I C 2.224 178.176 176.117 -0.275 0.000 1.100 100 I CA 1.267 62.344 61.300 -0.372 0.000 1.374 100 I CB -0.155 37.461 38.000 -0.639 0.000 1.057 100 I HN 0.139 nan 8.210 nan 0.000 0.413 101 K N 0.410 120.668 120.400 -0.236 0.000 2.057 101 K HA -0.136 4.187 4.320 0.005 0.000 0.207 101 K C 2.289 178.819 176.600 -0.118 0.000 1.049 101 K CA 1.211 57.400 56.287 -0.163 0.000 0.931 101 K CB -0.127 32.276 32.500 -0.161 0.000 0.714 101 K HN 0.253 nan 8.250 nan 0.000 0.440 102 R N 0.508 120.932 120.500 -0.126 0.000 2.062 102 R HA -0.118 4.225 4.340 0.005 0.000 0.231 102 R C 2.520 178.773 176.300 -0.078 0.000 1.136 102 R CA 1.745 57.789 56.100 -0.094 0.000 0.948 102 R CB -0.680 29.560 30.300 -0.100 0.000 0.845 102 R HN 0.187 nan 8.270 nan 0.000 0.430 103 V N -0.289 119.569 119.914 -0.094 0.000 2.407 103 V HA -0.181 3.942 4.120 0.005 0.000 0.248 103 V C 1.456 177.526 176.094 -0.039 0.000 1.055 103 V CA 1.668 63.927 62.300 -0.069 0.000 1.049 103 V CB -0.460 31.313 31.823 -0.084 0.000 0.662 103 V HN 0.203 nan 8.190 nan 0.000 0.455 104 K N -0.338 120.035 120.400 -0.045 0.000 2.404 104 K HA 0.099 4.422 4.320 0.005 0.000 0.194 104 K C 0.060 176.661 176.600 0.001 0.000 1.023 104 K CA 0.468 56.752 56.287 -0.005 0.000 1.094 104 K CB -0.081 32.423 32.500 0.008 0.000 0.841 104 K HN 0.443 nan 8.250 nan 0.000 0.523 105 D N 1.538 121.928 120.400 -0.017 0.000 2.686 105 D HA -0.153 4.490 4.640 0.005 0.000 0.235 105 D C -0.762 175.542 176.300 0.007 0.000 1.160 105 D CA 1.142 55.138 54.000 -0.007 0.000 0.645 105 D CB -1.063 39.740 40.800 0.004 0.000 1.039 105 D HN 0.194 nan 8.370 nan 0.000 0.423 106 S N -0.571 115.127 115.700 -0.003 0.000 2.543 106 S HA 0.323 4.796 4.470 0.005 0.000 0.271 106 S C -0.271 174.328 174.600 -0.002 0.000 1.148 106 S CA -0.727 57.486 58.200 0.022 0.000 0.914 106 S CB 1.552 64.789 63.200 0.061 0.000 1.096 106 S HN -0.046 nan 8.310 nan 0.000 0.471 107 D N 2.015 122.424 120.400 0.015 0.000 2.369 107 D HA 0.140 4.783 4.640 0.005 0.000 0.211 107 D C -0.037 176.280 176.300 0.027 0.000 1.077 107 D CA 0.234 54.234 54.000 0.000 0.000 0.842 107 D CB 0.394 41.199 40.800 0.008 0.000 0.947 107 D HN 0.734 nan 8.370 nan 0.000 0.509 108 D N 0.277 120.720 120.400 0.072 0.000 2.895 108 D HA 0.031 4.674 4.640 0.005 0.000 0.350 108 D C 0.077 176.478 176.300 0.168 0.000 1.389 108 D CA -0.423 53.650 54.000 0.121 0.000 0.812 108 D CB -0.005 40.878 40.800 0.139 0.000 1.164 108 D HN -0.247 nan 8.370 nan 0.000 0.455 109 V N 1.228 121.184 119.914 0.070 0.000 2.637 109 V HA 0.195 4.319 4.120 0.005 0.000 0.296 109 V C -1.866 174.256 176.094 0.046 0.000 1.046 109 V CA -1.013 61.299 62.300 0.020 0.000 1.066 109 V CB 0.700 32.527 31.823 0.006 0.000 0.968 109 V HN 0.116 nan 8.190 nan 0.000 0.483 110 P HA 0.186 nan 4.420 nan 0.000 0.261 110 P C -0.446 176.935 177.300 0.134 0.000 1.183 110 P CA 0.526 63.657 63.100 0.053 0.000 0.761 110 P CB 0.262 31.958 31.700 -0.007 0.000 0.785 111 M N 2.888 122.558 119.600 0.117 0.000 2.562 111 M HA 0.450 4.933 4.480 0.005 0.000 0.281 111 M C -2.107 174.258 176.300 0.108 0.000 1.195 111 M CA -0.791 54.590 55.300 0.135 0.000 0.888 111 M CB 1.977 34.648 32.600 0.118 0.000 1.731 111 M HN -0.081 nan 8.290 nan 0.000 0.493 112 V N 3.566 123.536 119.914 0.094 0.000 2.638 112 V HA 0.493 4.616 4.120 0.005 0.000 0.306 112 V C -1.123 175.047 176.094 0.128 0.000 1.052 112 V CA -0.801 61.550 62.300 0.086 0.000 0.885 112 V CB 1.889 33.712 31.823 -0.000 0.000 0.999 112 V HN 0.777 nan 8.190 nan 0.000 0.424 113 L N 6.410 127.771 121.223 0.229 0.000 2.281 113 L HA 0.612 4.955 4.340 0.005 0.000 0.285 113 L C -0.441 176.622 176.870 0.322 0.000 1.074 113 L CA 0.425 55.480 54.840 0.359 0.000 0.817 113 L CB 1.276 43.637 42.059 0.504 0.000 1.168 113 L HN 0.464 nan 8.230 nan 0.000 0.434 114 V N 4.895 124.930 119.914 0.203 0.000 2.409 114 V HA 0.592 4.716 4.120 0.005 0.000 0.291 114 V C 0.587 176.517 176.094 -0.274 0.000 1.020 114 V CA -0.440 61.828 62.300 -0.053 0.000 0.848 114 V CB 1.358 33.084 31.823 -0.160 0.000 0.990 114 V HN 0.899 nan 8.190 nan 0.000 0.430 115 G N 3.123 111.673 108.800 -0.417 0.000 2.504 115 G HA2 0.392 4.355 3.960 0.005 0.000 0.326 115 G HA3 0.392 4.355 3.960 0.005 0.000 0.326 115 G C -0.358 174.225 174.900 -0.529 0.000 1.073 115 G CA -0.324 44.229 45.100 -0.913 0.000 1.030 115 G HN 0.615 nan 8.290 nan 0.000 0.448 116 N N 1.226 119.632 118.700 -0.489 0.000 2.458 116 N HA 0.309 5.053 4.740 0.005 0.000 0.271 116 N C 0.687 176.084 175.510 -0.188 0.000 1.210 116 N CA -0.519 52.370 53.050 -0.268 0.000 0.978 116 N CB 0.530 38.899 38.487 -0.196 0.000 1.206 116 N HN 0.483 nan 8.380 nan 0.000 0.536 117 K N -0.549 119.769 120.400 -0.137 0.000 3.192 117 K HA -0.179 4.144 4.320 0.005 0.000 0.278 117 K C 0.719 177.262 176.600 -0.097 0.000 1.164 117 K CA 0.766 56.993 56.287 -0.100 0.000 0.816 117 K CB -2.675 29.796 32.500 -0.049 0.000 1.256 117 K HN 0.695 nan 8.250 nan 0.000 0.497 118 C N -0.642 118.587 119.300 -0.118 0.000 2.485 118 C HA -0.027 4.436 4.460 0.005 0.000 0.283 118 C C 1.925 176.865 174.990 -0.084 0.000 1.478 118 C CA 0.585 59.546 59.018 -0.095 0.000 1.741 118 C CB -0.615 27.059 27.740 -0.110 0.000 1.675 118 C HN 0.569 nan 8.230 nan 0.000 0.573 119 D N 1.003 121.343 120.400 -0.099 0.000 2.323 119 D HA -0.007 4.636 4.640 0.005 0.000 0.209 119 D C 0.707 176.969 176.300 -0.064 0.000 0.973 119 D CA 0.267 54.211 54.000 -0.094 0.000 0.874 119 D CB -0.209 40.511 40.800 -0.134 0.000 0.930 119 D HN 0.533 nan 8.370 nan 0.000 0.521 120 L N 0.981 122.174 121.223 -0.051 0.000 2.380 120 L HA 0.272 4.615 4.340 0.005 0.000 0.273 120 L C 1.569 178.428 176.870 -0.018 0.000 1.138 120 L CA -0.475 54.349 54.840 -0.026 0.000 0.832 120 L CB 1.514 43.566 42.059 -0.012 0.000 1.124 120 L HN -0.056 nan 8.230 nan 0.000 0.454 121 A N 3.141 125.954 122.820 -0.011 0.000 2.067 121 A HA 0.117 4.440 4.320 0.005 0.000 0.217 121 A C 1.548 179.132 177.584 -0.001 0.000 1.156 121 A CA 0.898 52.931 52.037 -0.008 0.000 0.683 121 A CB -0.149 18.847 19.000 -0.006 0.000 0.808 121 A HN 0.764 nan 8.150 nan 0.000 0.455 122 A N 0.647 123.470 122.820 0.005 0.000 3.074 122 A HA 0.339 4.662 4.320 0.005 0.000 0.251 122 A C 0.707 178.300 177.584 0.015 0.000 1.695 122 A CA -0.405 51.638 52.037 0.011 0.000 1.343 122 A CB -0.822 18.188 19.000 0.017 0.000 1.078 122 A HN 0.486 nan 8.150 nan 0.000 0.644 123 R N 0.468 120.974 120.500 0.010 0.000 2.491 123 R HA 0.236 4.579 4.340 0.005 0.000 0.283 123 R C 0.871 177.178 176.300 0.012 0.000 1.072 123 R CA 0.984 57.092 56.100 0.013 0.000 1.048 123 R CB 0.500 30.803 30.300 0.007 0.000 0.983 123 R HN 0.465 nan 8.270 nan 0.000 0.450 124 T N -0.647 113.917 114.554 0.018 0.000 2.975 124 T HA 0.164 4.517 4.350 0.005 0.000 0.261 124 T C 0.079 174.764 174.700 -0.024 0.000 0.984 124 T CA -0.255 61.849 62.100 0.008 0.000 0.911 124 T CB 0.542 69.427 68.868 0.028 0.000 1.127 124 T HN 0.218 nan 8.240 nan 0.000 0.514 125 V N 3.288 123.181 119.914 -0.035 0.000 2.334 125 V HA 0.403 4.526 4.120 0.005 0.000 0.281 125 V C -0.254 175.757 176.094 -0.138 0.000 1.016 125 V CA -1.081 61.123 62.300 -0.160 0.000 0.832 125 V CB 1.334 33.034 31.823 -0.205 0.000 0.999 125 V HN 0.337 nan 8.190 nan 0.000 0.439 126 E N 2.559 122.658 120.200 -0.168 0.000 2.384 126 E HA 0.127 4.481 4.350 0.005 0.000 0.266 126 E C 1.138 177.662 176.600 -0.127 0.000 1.012 126 E CA 0.006 56.340 56.400 -0.111 0.000 0.901 126 E CB 1.250 30.892 29.700 -0.098 0.000 0.967 126 E HN 0.642 nan 8.360 nan 0.000 0.435 127 S N 2.854 118.540 115.700 -0.023 0.000 2.400 127 S HA -0.223 4.251 4.470 0.005 0.000 0.232 127 S C 1.743 176.308 174.600 -0.057 0.000 1.025 127 S CA 1.421 59.653 58.200 0.053 0.000 0.993 127 S CB -0.053 63.235 63.200 0.146 0.000 0.808 127 S HN 0.392 nan 8.310 nan 0.000 0.478 128 R N 1.972 122.434 120.500 -0.064 0.000 2.091 128 R HA -0.149 4.195 4.340 0.005 0.000 0.238 128 R C 2.374 178.596 176.300 -0.130 0.000 1.136 128 R CA 1.898 57.954 56.100 -0.074 0.000 0.959 128 R CB -0.563 29.706 30.300 -0.052 0.000 0.856 128 R HN 0.671 nan 8.270 nan 0.000 0.437 129 Q N -1.029 118.664 119.800 -0.178 0.000 2.119 129 Q HA -0.018 4.325 4.340 0.005 0.000 0.201 129 Q C 2.061 177.938 176.000 -0.204 0.000 0.972 129 Q CA 1.388 57.084 55.803 -0.178 0.000 0.847 129 Q CB -0.328 28.284 28.738 -0.210 0.000 0.903 129 Q HN 0.350 nan 8.270 nan 0.000 0.433 130 A N 1.236 123.795 122.820 -0.435 0.000 1.898 130 A HA -0.236 4.088 4.320 0.005 0.000 0.216 130 A C 2.174 179.409 177.584 -0.581 0.000 1.181 130 A CA 1.574 53.299 52.037 -0.520 0.000 0.620 130 A CB -0.508 17.981 19.000 -0.852 0.000 0.819 130 A HN 0.330 nan 8.150 nan 0.000 0.442 131 Q N 0.435 119.925 119.800 -0.517 0.000 2.084 131 Q HA -0.180 4.163 4.340 0.005 0.000 0.202 131 Q C 1.279 177.205 176.000 -0.123 0.000 0.978 131 Q CA 2.183 57.852 55.803 -0.222 0.000 0.844 131 Q CB -0.330 28.388 28.738 -0.033 0.000 0.898 131 Q HN 0.625 nan 8.270 nan 0.000 0.426 132 D N -0.424 119.901 120.400 -0.125 0.000 2.144 132 D HA -0.131 4.512 4.640 0.005 0.000 0.200 132 D C 1.797 178.005 176.300 -0.153 0.000 0.978 132 D CA 0.773 54.713 54.000 -0.101 0.000 0.833 132 D CB -0.191 40.559 40.800 -0.082 0.000 0.961 132 D HN 0.263 nan 8.370 nan 0.000 0.470 133 L N 1.099 122.205 121.223 -0.195 0.000 2.017 133 L HA -0.060 4.283 4.340 0.005 0.000 0.208 133 L C 2.168 178.730 176.870 -0.514 0.000 1.073 133 L CA 1.705 56.316 54.840 -0.381 0.000 0.745 133 L CB -0.736 41.133 42.059 -0.316 0.000 0.894 133 L HN -0.037 nan 8.230 nan 0.000 0.432 134 A N -0.413 122.268 122.820 -0.230 0.000 1.908 134 A HA -0.270 4.053 4.320 0.005 0.000 0.218 134 A C 2.543 180.125 177.584 -0.004 0.000 1.181 134 A CA 1.887 53.907 52.037 -0.028 0.000 0.627 134 A CB -0.703 18.375 19.000 0.130 0.000 0.818 134 A HN 0.510 nan 8.150 nan 0.000 0.445 135 R N 0.292 120.771 120.500 -0.034 0.000 2.096 135 R HA -0.141 4.202 4.340 0.005 0.000 0.235 135 R C 2.373 178.667 176.300 -0.009 0.000 1.127 135 R CA 1.897 57.997 56.100 -0.000 0.000 0.968 135 R CB -0.267 30.027 30.300 -0.010 0.000 0.861 135 R HN 0.668 nan 8.270 nan 0.000 0.440 136 S N -0.869 114.775 115.700 -0.094 0.000 2.453 136 S HA -0.100 4.373 4.470 0.005 0.000 0.231 136 S C 1.333 175.983 174.600 0.084 0.000 1.005 136 S CA 0.506 58.668 58.200 -0.064 0.000 0.949 136 S CB -0.183 62.918 63.200 -0.165 0.000 0.774 136 S HN 0.377 nan 8.310 nan 0.000 0.510 137 Y N 1.697 122.018 120.300 0.035 0.000 2.510 137 Y HA 0.404 4.955 4.550 0.001 0.000 0.273 137 Y C 2.035 177.963 175.900 0.046 0.000 1.119 137 Y CA -0.863 57.260 58.100 0.039 0.000 1.286 137 Y CB -0.760 37.727 38.460 0.045 0.000 1.061 137 Y HN 0.416 nan 8.280 nan 0.000 0.542 138 G N 1.369 110.287 108.800 0.195 0.000 2.160 138 G HA2 -0.255 3.708 3.960 0.005 0.000 0.244 138 G HA3 -0.255 3.708 3.960 0.005 0.000 0.244 138 G C 0.129 175.116 174.900 0.145 0.000 1.022 138 G CA 0.436 45.619 45.100 0.137 0.000 0.741 138 G HN 0.475 nan 8.290 nan 0.000 0.508 139 I N -3.433 117.243 120.570 0.176 0.000 3.002 139 I HA 0.858 5.031 4.170 0.005 0.000 0.310 139 I C -2.635 173.581 176.117 0.164 0.000 1.087 139 I CA -3.364 58.037 61.300 0.168 0.000 1.017 139 I CB 1.963 40.082 38.000 0.198 0.000 1.226 139 I HN -0.127 nan 8.210 nan 0.000 0.443 140 P HA 0.194 nan 4.420 nan 0.000 0.274 140 P C -1.750 175.678 177.300 0.213 0.000 1.231 140 P CA 0.141 63.325 63.100 0.141 0.000 0.790 140 P CB 0.250 32.001 31.700 0.084 0.000 0.951 141 Y N 2.636 122.977 120.300 0.069 0.000 2.341 141 Y HA 0.624 5.177 4.550 0.004 0.000 0.338 141 Y C -1.139 174.785 175.900 0.041 0.000 0.965 141 Y CA -0.990 57.160 58.100 0.083 0.000 1.108 141 Y CB 0.721 39.241 38.460 0.099 0.000 1.180 141 Y HN 0.206 nan 8.280 nan 0.000 0.458 142 I N 5.958 126.206 120.570 -0.536 0.000 2.533 142 I HA 0.313 4.486 4.170 0.005 0.000 0.290 142 I C -0.800 174.911 176.117 -0.677 0.000 1.056 142 I CA -0.855 60.132 61.300 -0.521 0.000 1.057 142 I CB 2.205 40.053 38.000 -0.253 0.000 1.240 142 I HN 0.542 nan 8.210 nan 0.000 0.423 143 E N 4.159 124.011 120.200 -0.581 0.000 2.231 143 E HA 0.515 4.869 4.350 0.005 0.000 0.277 143 E C -0.575 175.859 176.600 -0.277 0.000 0.999 143 E CA -0.396 55.749 56.400 -0.425 0.000 0.827 143 E CB 2.181 31.701 29.700 -0.301 0.000 1.101 143 E HN 0.676 nan 8.360 nan 0.000 0.393 144 T N -1.270 113.137 114.554 -0.245 0.000 2.865 144 T HA 0.541 4.894 4.350 0.005 0.000 0.294 144 T C -0.597 173.999 174.700 -0.174 0.000 1.119 144 T CA -0.925 61.059 62.100 -0.193 0.000 1.007 144 T CB 1.832 70.588 68.868 -0.186 0.000 1.225 144 T HN 0.229 nan 8.240 nan 0.000 0.515 145 S N -0.468 115.136 115.700 -0.161 0.000 2.776 145 S HA 0.593 5.066 4.470 0.005 0.000 0.284 145 S C 0.949 175.432 174.600 -0.194 0.000 1.160 145 S CA -0.144 57.947 58.200 -0.182 0.000 1.051 145 S CB 0.673 63.759 63.200 -0.190 0.000 1.037 145 S HN 1.191 nan 8.310 nan 0.000 0.485 146 A N 4.674 127.385 122.820 -0.182 0.000 2.121 146 A HA 0.042 4.366 4.320 0.005 0.000 0.218 146 A C 1.936 179.313 177.584 -0.345 0.000 1.154 146 A CA 1.328 53.290 52.037 -0.125 0.000 0.679 146 A CB -0.295 18.735 19.000 0.050 0.000 0.795 146 A HN 0.797 nan 8.150 nan 0.000 0.458 147 K N -0.241 119.708 120.400 -0.752 0.000 2.044 147 K HA -0.109 4.214 4.320 0.005 0.000 0.204 147 K C 1.962 178.266 176.600 -0.493 0.000 1.049 147 K CA 1.817 57.376 56.287 -1.214 0.000 0.945 147 K CB -0.168 31.622 32.500 -1.182 0.000 0.724 147 K HN 0.545 nan 8.250 nan 0.000 0.440 148 T N -2.710 111.653 114.554 -0.317 0.000 3.065 148 T HA 0.154 4.507 4.350 0.005 0.000 0.252 148 T C 0.919 175.539 174.700 -0.134 0.000 1.099 148 T CA 0.315 62.306 62.100 -0.182 0.000 1.063 148 T CB 0.147 68.926 68.868 -0.148 0.000 0.948 148 T HN 0.434 nan 8.240 nan 0.000 0.506 149 R N -0.006 120.408 120.500 -0.145 0.000 3.728 149 R HA -0.163 4.180 4.340 0.005 0.000 0.478 149 R C 0.092 176.327 176.300 -0.108 0.000 0.932 149 R CA 0.823 56.858 56.100 -0.108 0.000 1.317 149 R CB -1.995 28.256 30.300 -0.082 0.000 1.987 149 R HN 0.724 nan 8.270 nan 0.000 0.509 150 Q N -0.014 119.716 119.800 -0.117 0.000 2.263 150 Q HA 0.217 4.560 4.340 0.005 0.000 0.289 150 Q C 1.205 177.133 176.000 -0.120 0.000 1.061 150 Q CA 1.443 57.180 55.803 -0.111 0.000 0.927 150 Q CB 0.440 29.112 28.738 -0.110 0.000 1.154 150 Q HN 0.447 nan 8.270 nan 0.000 0.378 151 G N 2.521 111.251 108.800 -0.117 0.000 2.196 151 G HA2 -0.326 3.637 3.960 0.005 0.000 0.268 151 G HA3 -0.326 3.637 3.960 0.005 0.000 0.268 151 G C 0.630 175.455 174.900 -0.125 0.000 0.975 151 G CA 0.435 45.458 45.100 -0.129 0.000 0.648 151 G HN 0.562 nan 8.290 nan 0.000 0.538 152 V N 0.327 120.179 119.914 -0.103 0.000 2.237 152 V HA -0.171 3.953 4.120 0.005 0.000 0.245 152 V C 2.550 178.628 176.094 -0.026 0.000 1.046 152 V CA 2.855 65.132 62.300 -0.037 0.000 1.007 152 V CB -0.593 31.212 31.823 -0.029 0.000 0.638 152 V HN 0.589 nan 8.190 nan 0.000 0.445 153 E N -0.408 119.676 120.200 -0.193 0.000 2.118 153 E HA -0.263 4.090 4.350 0.005 0.000 0.195 153 E C 2.047 178.384 176.600 -0.438 0.000 0.992 153 E CA 1.286 57.385 56.400 -0.501 0.000 0.804 153 E CB -0.207 29.114 29.700 -0.632 0.000 0.741 153 E HN 0.551 nan 8.360 nan 0.000 0.458 154 D N 0.346 120.614 120.400 -0.219 0.000 2.092 154 D HA -0.161 4.483 4.640 0.005 0.000 0.193 154 D C 1.918 178.174 176.300 -0.073 0.000 0.994 154 D CA 1.488 55.421 54.000 -0.112 0.000 0.828 154 D CB -0.087 40.652 40.800 -0.102 0.000 0.963 154 D HN 0.141 nan 8.370 nan 0.000 0.450 155 A N -0.227 122.525 122.820 -0.113 0.000 1.865 155 A HA -0.170 4.154 4.320 0.005 0.000 0.217 155 A C 2.329 179.819 177.584 -0.156 0.000 1.191 155 A CA 1.339 53.272 52.037 -0.173 0.000 0.623 155 A CB -1.220 17.605 19.000 -0.292 0.000 0.826 155 A HN 0.273 nan 8.150 nan 0.000 0.444 156 F N -1.651 118.251 119.950 -0.079 0.000 2.146 156 F HA -0.140 4.390 4.527 0.006 0.000 0.298 156 F C 2.333 178.211 175.800 0.129 0.000 1.096 156 F CA 1.411 59.409 58.000 -0.003 0.000 1.275 156 F CB -0.574 38.414 39.000 -0.020 0.000 1.008 156 F HN 0.252 nan 8.300 nan 0.000 0.480 157 Y N 0.070 120.425 120.300 0.091 0.000 2.242 157 Y HA -0.151 4.401 4.550 0.005 0.000 0.291 157 Y C 2.686 178.558 175.900 -0.046 0.000 1.137 157 Y CA 1.107 59.203 58.100 -0.006 0.000 1.181 157 Y CB -1.775 36.681 38.460 -0.008 0.000 0.989 157 Y HN 0.004 nan 8.280 nan 0.000 0.527 158 T N 0.739 115.370 114.554 0.129 0.000 2.788 158 T HA -0.160 4.193 4.350 0.005 0.000 0.268 158 T C 2.075 176.784 174.700 0.014 0.000 1.044 158 T CA 1.187 63.315 62.100 0.046 0.000 1.139 158 T CB -0.609 68.269 68.868 0.017 0.000 0.867 158 T HN 0.151 nan 8.240 nan 0.000 0.454 159 L N 1.345 122.570 121.223 0.004 0.000 2.046 159 L HA -0.023 4.320 4.340 0.005 0.000 0.208 159 L C 2.422 179.258 176.870 -0.057 0.000 1.077 159 L CA 1.481 56.310 54.840 -0.018 0.000 0.747 159 L CB -0.808 41.229 42.059 -0.037 0.000 0.896 159 L HN 0.070 nan 8.230 nan 0.000 0.432 160 V N 0.014 119.860 119.914 -0.114 0.000 2.332 160 V HA -0.296 3.827 4.120 0.005 0.000 0.248 160 V C 2.716 178.639 176.094 -0.285 0.000 1.055 160 V CA 2.104 64.182 62.300 -0.371 0.000 1.038 160 V CB -0.678 30.815 31.823 -0.550 0.000 0.651 160 V HN 0.475 nan 8.190 nan 0.000 0.450 161 R N -0.434 119.983 120.500 -0.139 0.000 2.115 161 R HA -0.103 4.240 4.340 0.005 0.000 0.230 161 R C 2.267 178.562 176.300 -0.008 0.000 1.111 161 R CA 1.006 57.066 56.100 -0.066 0.000 0.976 161 R CB -0.246 30.038 30.300 -0.026 0.000 0.870 161 R HN 0.503 nan 8.270 nan 0.000 0.445 162 E N 0.896 121.099 120.200 0.005 0.000 2.106 162 E HA -0.135 4.218 4.350 0.005 0.000 0.192 162 E C 2.036 178.682 176.600 0.077 0.000 0.984 162 E CA 0.967 57.398 56.400 0.050 0.000 0.806 162 E CB -0.054 29.678 29.700 0.053 0.000 0.750 162 E HN 0.391 nan 8.360 nan 0.000 0.458 163 I N 0.603 121.201 120.570 0.046 0.000 2.252 163 I HA -0.242 3.931 4.170 0.005 0.000 0.245 163 I C 2.480 178.694 176.117 0.161 0.000 1.102 163 I CA 0.943 62.303 61.300 0.099 0.000 1.385 163 I CB -0.189 37.888 38.000 0.129 0.000 1.064 163 I HN -0.017 nan 8.210 nan 0.000 0.414 164 R N 0.522 121.095 120.500 0.121 0.000 2.120 164 R HA -0.168 4.175 4.340 0.005 0.000 0.234 164 R C 1.868 178.236 176.300 0.113 0.000 1.123 164 R CA 1.147 57.327 56.100 0.134 0.000 0.975 164 R CB -0.180 30.167 30.300 0.079 0.000 0.866 164 R HN 0.517 nan 8.270 nan 0.000 0.446 165 Q N -0.849 119.015 119.800 0.106 0.000 2.360 165 Q HA 0.044 4.387 4.340 0.005 0.000 0.202 165 Q C 0.451 176.523 176.000 0.120 0.000 0.915 165 Q CA -0.134 55.725 55.803 0.093 0.000 0.943 165 Q CB 0.328 29.109 28.738 0.072 0.000 1.064 165 Q HN 0.408 nan 8.270 nan 0.000 0.511 166 H N 0.000 119.103 119.070 0.055 0.000 2.539 166 H HA 0.000 4.564 4.556 0.013 0.000 0.296 166 H CA 0.000 56.081 56.048 0.054 0.000 1.023 166 H CB 0.000 29.802 29.762 0.066 0.000 1.292 166 H HN 0.000 nan 8.280 nan 0.000 0.496