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 1wq1_1_R DATA FIRST_RESID 1 DATA SEQUENCE MTEYKLVVVG AGGVGKSALT IQLIQNHFVD EYDPTIEDSY RKQVVIDGET DATA SEQUENCE CLLDILDTAG QEEYSAMRDQ 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 0.000 176.267 176.300 -0.055 0.000 1.140 1 M CA 0.000 55.283 55.300 -0.028 0.000 0.988 1 M CB 0.000 32.591 32.600 -0.016 0.000 1.302 2 T N 1.393 115.908 114.554 -0.066 0.000 2.749 2 T HA 0.433 4.785 4.350 0.003 0.000 0.295 2 T C -0.770 173.795 174.700 -0.226 0.000 0.936 2 T CA -0.409 61.596 62.100 -0.158 0.000 1.060 2 T CB 0.404 69.187 68.868 -0.140 0.000 0.904 2 T HN 0.486 nan 8.240 nan 0.000 0.500 3 E N 2.084 122.102 120.200 -0.302 0.000 2.214 3 E HA 0.396 4.748 4.350 0.003 0.000 0.274 3 E C -1.208 175.083 176.600 -0.514 0.000 0.977 3 E CA -0.773 55.472 56.400 -0.258 0.000 0.827 3 E CB 1.356 30.977 29.700 -0.132 0.000 1.130 3 E HN 0.559 nan 8.360 nan 0.000 0.394 4 Y N 1.018 121.318 120.300 0.001 0.000 2.331 4 Y HA 0.233 4.786 4.550 0.004 0.000 0.334 4 Y C -0.069 175.825 175.900 -0.009 0.000 0.960 4 Y CA -0.938 57.162 58.100 0.000 0.000 1.130 4 Y CB 1.494 39.961 38.460 0.011 0.000 1.164 4 Y HN 0.172 nan 8.280 nan 0.000 0.458 5 K N 5.658 126.106 120.400 0.079 0.000 2.184 5 K HA 0.335 4.657 4.320 0.003 0.000 0.259 5 K C -0.744 175.840 176.600 -0.027 0.000 1.119 5 K CA -0.122 56.176 56.287 0.020 0.000 0.991 5 K CB 0.330 32.823 32.500 -0.011 0.000 1.522 5 K HN 0.589 nan 8.250 nan 0.000 0.405 6 L N 2.160 123.386 121.223 0.006 0.000 2.395 6 L HA 0.377 4.719 4.340 0.003 0.000 0.269 6 L C 0.121 176.915 176.870 -0.128 0.000 1.133 6 L CA -0.870 53.939 54.840 -0.052 0.000 0.812 6 L CB 1.043 43.159 42.059 0.095 0.000 1.125 6 L HN 0.147 nan 8.230 nan 0.000 0.452 7 V N 2.873 122.624 119.914 -0.273 0.000 2.638 7 V HA 0.359 4.481 4.120 0.003 0.000 0.306 7 V C -0.222 175.796 176.094 -0.126 0.000 1.052 7 V CA -0.613 61.543 62.300 -0.239 0.000 0.885 7 V CB 2.504 34.091 31.823 -0.393 0.000 0.999 7 V HN 0.421 nan 8.190 nan 0.000 0.424 8 V N 5.823 125.695 119.914 -0.069 0.000 2.370 8 V HA 0.717 4.839 4.120 0.003 0.000 0.283 8 V C -0.134 175.913 176.094 -0.077 0.000 1.023 8 V CA -0.412 61.855 62.300 -0.054 0.000 0.857 8 V CB 1.551 33.367 31.823 -0.011 0.000 0.985 8 V HN 0.761 nan 8.190 nan 0.000 0.443 9 V N 1.786 121.644 119.914 -0.095 0.000 3.130 9 V HA 1.160 5.282 4.120 0.003 0.000 0.310 9 V C -0.069 175.795 176.094 -0.384 0.000 1.158 9 V CA -0.033 62.124 62.300 -0.239 0.000 1.029 9 V CB 1.653 33.335 31.823 -0.235 0.000 1.057 9 V HN 1.456 nan 8.190 nan 0.000 0.436 10 G N 0.091 108.495 108.800 -0.661 0.000 2.352 10 G HA2 0.653 4.615 3.960 0.003 0.000 0.302 10 G HA3 0.653 4.615 3.960 0.003 0.000 0.302 10 G C -0.424 174.440 174.900 -0.060 0.000 1.370 10 G CA 0.013 44.899 45.100 -0.357 0.000 0.918 10 G HN 1.989 nan 8.290 nan 0.000 0.610 11 A N -0.781 122.142 122.820 0.171 0.000 2.346 11 A HA 0.723 5.044 4.320 0.003 0.000 0.255 11 A C 1.244 178.905 177.584 0.128 0.000 1.113 11 A CA 0.784 52.956 52.037 0.225 0.000 0.798 11 A CB -0.111 19.025 19.000 0.226 0.000 1.073 11 A HN 2.295 nan 8.150 nan 0.000 0.502 12 G N -1.683 107.189 108.800 0.121 0.000 2.380 12 G HA2 0.529 4.490 3.960 0.003 0.000 0.262 12 G HA3 0.529 4.490 3.960 0.003 0.000 0.262 12 G C 1.044 175.978 174.900 0.057 0.000 1.243 12 G CA 0.465 45.604 45.100 0.066 0.000 0.865 12 G HN 2.258 nan 8.290 nan 0.000 0.513 13 G N 0.098 108.911 108.800 0.022 0.000 2.143 13 G HA2 -0.215 3.747 3.960 0.003 0.000 0.249 13 G HA3 -0.215 3.747 3.960 0.003 0.000 0.249 13 G C 1.155 176.082 174.900 0.045 0.000 0.981 13 G CA 0.862 45.980 45.100 0.030 0.000 0.665 13 G HN 1.874 nan 8.290 nan 0.000 0.528 14 V N -2.860 117.079 119.914 0.043 0.000 2.788 14 V HA 0.572 4.693 4.120 0.003 0.000 0.251 14 V C 1.886 177.987 176.094 0.011 0.000 1.068 14 V CA 1.651 63.974 62.300 0.039 0.000 1.090 14 V CB 0.036 31.896 31.823 0.062 0.000 0.710 14 V HN 2.237 nan 8.190 nan 0.000 0.467 15 G N 0.390 109.196 108.800 0.011 0.000 2.155 15 G HA2 -0.176 3.786 3.960 0.003 0.000 0.135 15 G HA3 -0.176 3.786 3.960 0.003 0.000 0.135 15 G C 0.435 175.336 174.900 0.002 0.000 1.023 15 G CA 0.231 45.341 45.100 0.017 0.000 0.688 15 G HN 0.483 nan 8.290 nan 0.000 0.499 16 K N 0.478 120.870 120.400 -0.013 0.000 2.002 16 K HA -0.024 4.298 4.320 0.003 0.000 0.209 16 K C 2.620 179.218 176.600 -0.003 0.000 1.048 16 K CA 1.675 57.953 56.287 -0.016 0.000 0.930 16 K CB -0.278 32.200 32.500 -0.037 0.000 0.714 16 K HN 0.262 nan 8.250 nan 0.000 0.438 17 S N 1.140 116.829 115.700 -0.019 0.000 2.359 17 S HA -0.201 4.271 4.470 0.003 0.000 0.224 17 S C 2.234 176.806 174.600 -0.047 0.000 1.035 17 S CA 1.421 59.603 58.200 -0.031 0.000 1.018 17 S CB -0.399 62.781 63.200 -0.033 0.000 0.876 17 S HN 0.468 nan 8.310 nan 0.000 0.448 18 A N 1.304 124.119 122.820 -0.008 0.000 1.908 18 A HA -0.051 4.271 4.320 0.003 0.000 0.218 18 A C 2.149 179.754 177.584 0.035 0.000 1.181 18 A CA 1.221 53.281 52.037 0.037 0.000 0.627 18 A CB -0.765 18.330 19.000 0.158 0.000 0.818 18 A HN 0.447 nan 8.150 nan 0.000 0.445 19 L N -0.820 120.427 121.223 0.040 0.000 1.994 19 L HA -0.185 4.156 4.340 0.003 0.000 0.208 19 L C 2.848 179.759 176.870 0.067 0.000 1.071 19 L CA 2.000 56.890 54.840 0.083 0.000 0.745 19 L CB -0.916 41.206 42.059 0.105 0.000 0.892 19 L HN 0.383 nan 8.230 nan 0.000 0.431 20 T N -0.176 114.379 114.554 0.002 0.000 2.788 20 T HA -0.140 4.212 4.350 0.003 0.000 0.268 20 T C 1.876 176.307 174.700 -0.448 0.000 1.044 20 T CA 1.235 63.197 62.100 -0.230 0.000 1.139 20 T CB -0.116 68.596 68.868 -0.261 0.000 0.867 20 T HN 0.194 nan 8.240 nan 0.000 0.454 21 I N 0.660 121.006 120.570 -0.373 0.000 2.406 21 I HA -0.104 4.068 4.170 0.003 0.000 0.249 21 I C 2.728 178.613 176.117 -0.387 0.000 1.122 21 I CA 0.869 61.917 61.300 -0.420 0.000 1.431 21 I CB -0.186 37.627 38.000 -0.312 0.000 1.087 21 I HN 0.165 nan 8.210 nan 0.000 0.424 22 Q N 0.955 120.605 119.800 -0.250 0.000 2.226 22 Q HA -0.225 4.117 4.340 0.003 0.000 0.204 22 Q C 1.954 177.823 176.000 -0.219 0.000 0.975 22 Q CA 1.667 57.357 55.803 -0.189 0.000 0.866 22 Q CB -0.181 28.523 28.738 -0.057 0.000 0.915 22 Q HN 0.459 nan 8.270 nan 0.000 0.440 23 L N -0.848 120.204 121.223 -0.285 0.000 2.049 23 L HA -0.041 4.301 4.340 0.003 0.000 0.203 23 L C 1.865 178.538 176.870 -0.329 0.000 1.074 23 L CA 1.253 55.878 54.840 -0.358 0.000 0.749 23 L CB -0.349 41.322 42.059 -0.646 0.000 0.907 23 L HN 0.246 nan 8.230 nan 0.000 0.439 24 I N -0.610 119.733 120.570 -0.380 0.000 2.233 24 I HA -0.214 3.958 4.170 0.003 0.000 0.243 24 I C 2.058 178.049 176.117 -0.209 0.000 1.093 24 I CA 1.522 62.644 61.300 -0.296 0.000 1.380 24 I CB -0.991 36.783 38.000 -0.377 0.000 1.067 24 I HN 0.470 nan 8.210 nan 0.000 0.413 25 Q N -0.643 118.991 119.800 -0.276 0.000 2.246 25 Q HA 0.134 4.476 4.340 0.003 0.000 0.222 25 Q C -0.250 175.621 176.000 -0.214 0.000 0.851 25 Q CA -0.099 55.566 55.803 -0.230 0.000 0.945 25 Q CB 0.595 29.155 28.738 -0.297 0.000 1.122 25 Q HN 0.411 nan 8.270 nan 0.000 0.508 26 N N 0.740 119.295 118.700 -0.241 0.000 2.783 26 N HA -0.179 4.562 4.740 0.003 0.000 0.247 26 N C -1.421 174.092 175.510 0.005 0.000 1.089 26 N CA 0.940 53.930 53.050 -0.101 0.000 0.690 26 N CB -0.898 37.575 38.487 -0.024 0.000 0.991 26 N HN 0.542 nan 8.380 nan 0.000 0.552 27 H N -3.651 115.420 119.070 0.001 0.000 3.003 27 H HA 0.535 5.093 4.556 0.003 0.000 0.327 27 H C -1.547 173.840 175.328 0.098 0.000 1.353 27 H CA -1.067 55.005 56.048 0.041 0.000 1.142 27 H CB 0.278 30.049 29.762 0.015 0.000 1.864 27 H HN -0.041 nan 8.280 nan 0.000 0.529 28 F N 2.854 122.897 119.950 0.155 0.000 2.411 28 F HA 0.463 4.992 4.527 0.003 0.000 0.350 28 F C -0.365 175.518 175.800 0.138 0.000 1.114 28 F CA -1.209 56.842 58.000 0.085 0.000 1.135 28 F CB 1.008 40.029 39.000 0.035 0.000 1.120 28 F HN 0.603 nan 8.300 nan 0.000 0.495 29 V N 3.266 122.849 119.914 -0.551 0.000 2.334 29 V HA 0.341 4.463 4.120 0.003 0.000 0.267 29 V C -0.564 174.955 176.094 -0.958 0.000 1.040 29 V CA -0.591 61.388 62.300 -0.536 0.000 0.866 29 V CB 0.867 32.565 31.823 -0.208 0.000 1.019 29 V HN 0.693 nan 8.190 nan 0.000 0.468 30 D N 5.047 124.985 120.400 -0.770 0.000 2.505 30 D HA 0.403 5.045 4.640 0.003 0.000 0.242 30 D C -0.042 176.153 176.300 -0.174 0.000 1.136 30 D CA 0.023 53.742 54.000 -0.469 0.000 0.954 30 D CB 0.521 41.177 40.800 -0.240 0.000 1.002 30 D HN 0.988 nan 8.370 nan 0.000 0.512 31 E N 0.890 121.020 120.200 -0.117 0.000 2.401 31 E HA 0.136 4.487 4.350 0.003 0.000 0.280 31 E C -1.228 175.403 176.600 0.051 0.000 1.039 31 E CA -1.080 55.315 56.400 -0.010 0.000 0.814 31 E CB 0.527 30.216 29.700 -0.018 0.000 1.275 31 E HN 0.052 nan 8.360 nan 0.000 0.448 32 Y N 1.717 121.999 120.300 -0.029 0.000 2.587 32 Y HA 0.240 4.792 4.550 0.004 0.000 0.344 32 Y C -0.660 175.231 175.900 -0.014 0.000 1.061 32 Y CA 0.821 58.913 58.100 -0.014 0.000 1.370 32 Y CB 0.606 39.065 38.460 -0.003 0.000 1.163 32 Y HN 0.619 nan 8.280 nan 0.000 0.527 33 D N 7.119 127.369 120.400 -0.250 0.000 3.036 33 D HA 0.243 4.885 4.640 0.003 0.000 0.244 33 D C -2.826 173.318 176.300 -0.260 0.000 1.337 33 D CA -1.139 52.747 54.000 -0.190 0.000 0.829 33 D CB 0.515 41.270 40.800 -0.076 0.000 1.478 33 D HN 0.275 nan 8.370 nan 0.000 0.570 34 P HA 0.168 nan 4.420 nan 0.000 0.266 34 P C -0.192 176.995 177.300 -0.187 0.000 1.195 34 P CA 0.064 62.988 63.100 -0.294 0.000 0.768 34 P CB 0.750 32.266 31.700 -0.308 0.000 0.838 35 T N 2.360 116.805 114.554 -0.181 0.000 2.918 35 T HA 0.273 4.624 4.350 0.003 0.000 0.283 35 T C 1.173 175.728 174.700 -0.242 0.000 1.001 35 T CA -0.410 61.593 62.100 -0.162 0.000 1.041 35 T CB 0.804 69.594 68.868 -0.131 0.000 1.028 35 T HN 0.164 nan 8.240 nan 0.000 0.511 36 I N 0.271 120.727 120.570 -0.190 0.000 3.366 36 I HA 0.315 4.487 4.170 0.003 0.000 0.267 36 I C 0.713 176.738 176.117 -0.153 0.000 1.149 36 I CA 0.647 61.818 61.300 -0.215 0.000 1.436 36 I CB -0.157 37.807 38.000 -0.060 0.000 1.379 36 I HN 0.749 nan 8.210 nan 0.000 0.460 37 E N 1.499 121.634 120.200 -0.108 0.000 3.140 37 E HA 0.108 4.460 4.350 0.003 0.000 0.381 37 E C -1.825 174.713 176.600 -0.105 0.000 0.989 37 E CA -0.208 56.127 56.400 -0.108 0.000 0.728 37 E CB 0.659 30.317 29.700 -0.070 0.000 1.403 37 E HN -0.011 nan 8.360 nan 0.000 0.435 38 D N 1.803 122.139 120.400 -0.107 0.000 2.163 38 D HA 0.427 5.069 4.640 0.003 0.000 0.248 38 D C -0.575 175.588 176.300 -0.228 0.000 1.035 38 D CA -0.246 53.643 54.000 -0.186 0.000 0.872 38 D CB 1.847 42.561 40.800 -0.144 0.000 1.183 38 D HN 0.297 nan 8.370 nan 0.000 0.445 39 S N 0.692 116.156 115.700 -0.393 0.000 2.532 39 S HA 0.686 5.158 4.470 0.003 0.000 0.299 39 S C -1.246 173.073 174.600 -0.468 0.000 1.105 39 S CA -0.850 57.180 58.200 -0.283 0.000 1.018 39 S CB 0.746 63.860 63.200 -0.144 0.000 1.021 39 S HN 0.297 nan 8.310 nan 0.000 0.483 40 Y N 0.523 120.789 120.300 -0.056 0.000 2.446 40 Y HA 0.681 5.234 4.550 0.005 0.000 0.345 40 Y C 0.460 176.329 175.900 -0.052 0.000 0.984 40 Y CA -1.018 57.047 58.100 -0.059 0.000 1.058 40 Y CB 1.818 40.229 38.460 -0.081 0.000 1.220 40 Y HN 0.647 nan 8.280 nan 0.000 0.455 41 R N 1.837 122.394 120.500 0.096 0.000 2.711 41 R HA 0.629 4.971 4.340 0.003 0.000 0.284 41 R C -1.306 175.019 176.300 0.042 0.000 0.968 41 R CA -1.120 55.012 56.100 0.052 0.000 0.924 41 R CB 1.662 31.975 30.300 0.021 0.000 1.162 41 R HN 0.709 nan 8.270 nan 0.000 0.465 42 K N 2.596 123.009 120.400 0.022 0.000 2.690 42 K HA 0.070 4.392 4.320 0.003 0.000 0.264 42 K C -1.606 175.003 176.600 0.015 0.000 1.040 42 K CA -0.662 55.629 56.287 0.007 0.000 0.946 42 K CB 1.383 33.867 32.500 -0.027 0.000 1.268 42 K HN 0.519 nan 8.250 nan 0.000 0.473 43 Q N 3.158 122.968 119.800 0.016 0.000 2.297 43 Q HA 0.345 4.687 4.340 0.003 0.000 0.267 43 Q C -0.634 175.377 176.000 0.019 0.000 1.006 43 Q CA -0.165 55.651 55.803 0.021 0.000 0.896 43 Q CB 1.078 29.824 28.738 0.014 0.000 1.186 43 Q HN 0.392 nan 8.270 nan 0.000 0.392 44 V N 0.681 120.608 119.914 0.022 0.000 3.105 44 V HA 0.851 4.972 4.120 0.003 0.000 0.311 44 V C -0.833 175.246 176.094 -0.025 0.000 1.287 44 V CA -1.061 61.247 62.300 0.013 0.000 1.066 44 V CB 2.032 33.885 31.823 0.050 0.000 1.105 44 V HN 0.580 nan 8.190 nan 0.000 0.462 45 V N 1.309 121.187 119.914 -0.060 0.000 2.443 45 V HA 0.604 4.726 4.120 0.003 0.000 0.293 45 V C -0.598 175.360 176.094 -0.226 0.000 1.021 45 V CA -0.185 62.056 62.300 -0.098 0.000 0.848 45 V CB 1.039 32.831 31.823 -0.051 0.000 0.998 45 V HN 0.736 nan 8.190 nan 0.000 0.424 46 I N 3.587 123.986 120.570 -0.286 0.000 2.411 46 I HA 0.505 4.677 4.170 0.003 0.000 0.284 46 I C -0.336 175.650 176.117 -0.219 0.000 1.012 46 I CA -0.452 60.592 61.300 -0.427 0.000 1.119 46 I CB 1.582 39.198 38.000 -0.640 0.000 1.261 46 I HN 0.582 nan 8.210 nan 0.000 0.448 47 D N 5.362 125.670 120.400 -0.154 0.000 2.716 47 D HA -0.176 4.466 4.640 0.003 0.000 0.239 47 D C 1.148 177.415 176.300 -0.056 0.000 1.125 47 D CA 1.528 55.480 54.000 -0.081 0.000 0.681 47 D CB -0.933 39.824 40.800 -0.072 0.000 1.070 47 D HN 1.164 nan 8.370 nan 0.000 0.432 48 G N 0.104 108.872 108.800 -0.053 0.000 2.304 48 G HA2 -0.378 3.584 3.960 0.003 0.000 0.252 48 G HA3 -0.378 3.584 3.960 0.003 0.000 0.252 48 G C 0.158 175.041 174.900 -0.029 0.000 1.014 48 G CA 0.579 45.659 45.100 -0.033 0.000 0.619 48 G HN 0.583 nan 8.290 nan 0.000 0.525 49 E N 1.448 121.626 120.200 -0.037 0.000 2.194 49 E HA 0.444 4.796 4.350 0.003 0.000 0.284 49 E C -0.290 176.300 176.600 -0.017 0.000 1.035 49 E CA -0.075 56.316 56.400 -0.015 0.000 0.836 49 E CB 0.438 30.140 29.700 0.003 0.000 1.070 49 E HN 0.053 nan 8.360 nan 0.000 0.401 50 T N 4.443 118.996 114.554 -0.002 0.000 2.779 50 T HA 0.278 4.630 4.350 0.003 0.000 0.296 50 T C -0.352 174.365 174.700 0.029 0.000 0.938 50 T CA -0.353 61.749 62.100 0.003 0.000 1.119 50 T CB -0.606 68.263 68.868 0.001 0.000 0.891 50 T HN 0.606 nan 8.240 nan 0.000 0.526 51 C N 4.665 123.991 119.300 0.043 0.000 3.291 51 C HA 0.874 5.336 4.460 0.003 0.000 0.316 51 C C -1.226 173.817 174.990 0.088 0.000 1.391 51 C CA -1.399 57.678 59.018 0.099 0.000 1.394 51 C CB 0.543 28.432 27.740 0.249 0.000 1.744 51 C HN 0.818 nan 8.230 nan 0.000 0.461 52 L N 1.603 122.887 121.223 0.101 0.000 2.343 52 L HA 0.753 5.094 4.340 0.003 0.000 0.278 52 L C -1.258 175.684 176.870 0.119 0.000 0.996 52 L CA -0.401 54.483 54.840 0.073 0.000 0.831 52 L CB 1.266 43.339 42.059 0.023 0.000 1.232 52 L HN 0.731 nan 8.230 nan 0.000 0.413 53 L N 4.743 126.031 121.223 0.108 0.000 2.281 53 L HA 0.380 4.722 4.340 0.003 0.000 0.285 53 L C 0.036 176.945 176.870 0.066 0.000 1.074 53 L CA 0.204 55.112 54.840 0.112 0.000 0.817 53 L CB 0.726 42.828 42.059 0.072 0.000 1.168 53 L HN 0.563 nan 8.230 nan 0.000 0.434 54 D N 5.014 125.454 120.400 0.066 0.000 2.467 54 D HA 0.252 4.894 4.640 0.003 0.000 0.220 54 D C -0.416 175.913 176.300 0.048 0.000 1.103 54 D CA -0.296 53.730 54.000 0.042 0.000 0.886 54 D CB 0.428 41.241 40.800 0.021 0.000 1.025 54 D HN 0.331 nan 8.370 nan 0.000 0.514 55 I N 3.858 124.466 120.570 0.064 0.000 2.331 55 I HA 0.207 4.378 4.170 0.003 0.000 0.292 55 I C 0.087 176.257 176.117 0.089 0.000 0.998 55 I CA -0.823 60.523 61.300 0.077 0.000 1.267 55 I CB 1.601 39.635 38.000 0.057 0.000 1.386 55 I HN 0.185 nan 8.210 nan 0.000 0.476 56 L N 6.633 127.871 121.223 0.025 0.000 2.307 56 L HA 0.466 4.807 4.340 0.003 0.000 0.284 56 L C -0.679 176.166 176.870 -0.042 0.000 1.023 56 L CA -0.064 54.759 54.840 -0.028 0.000 0.810 56 L CB 1.312 43.307 42.059 -0.105 0.000 1.231 56 L HN 0.467 nan 8.230 nan 0.000 0.423 57 D N 2.217 122.604 120.400 -0.023 0.000 2.278 57 D HA 0.512 5.154 4.640 0.003 0.000 0.245 57 D C -0.587 175.626 176.300 -0.145 0.000 1.052 57 D CA -0.090 53.891 54.000 -0.032 0.000 0.834 57 D CB 1.563 42.425 40.800 0.104 0.000 1.194 57 D HN 0.639 nan 8.370 nan 0.000 0.481 58 T N -0.206 114.229 114.554 -0.198 0.000 2.905 58 T HA 0.825 5.177 4.350 0.003 0.000 0.283 58 T C -0.201 174.398 174.700 -0.167 0.000 1.031 58 T CA -0.996 60.944 62.100 -0.267 0.000 1.002 58 T CB 1.344 69.936 68.868 -0.460 0.000 1.200 58 T HN 0.338 nan 8.240 nan 0.000 0.560 59 A N -0.117 122.604 122.820 -0.165 0.000 2.274 59 A HA 0.670 4.992 4.320 0.003 0.000 0.309 59 A C 1.294 178.876 177.584 -0.003 0.000 1.226 59 A CA -0.338 51.571 52.037 -0.214 0.000 0.853 59 A CB 0.253 18.857 19.000 -0.660 0.000 1.146 59 A HN 1.172 nan 8.150 nan 0.000 0.518 60 G N 1.186 110.005 108.800 0.032 0.000 2.623 60 G HA2 0.151 4.113 3.960 0.003 0.000 0.214 60 G HA3 0.151 4.113 3.960 0.003 0.000 0.214 60 G C 0.614 175.661 174.900 0.246 0.000 1.138 60 G CA 0.132 45.341 45.100 0.181 0.000 0.794 60 G HN 0.705 nan 8.290 nan 0.000 0.535 61 Q N 0.132 120.055 119.800 0.205 0.000 2.330 61 Q HA 0.209 4.551 4.340 0.003 0.000 0.279 61 Q C 1.234 177.400 176.000 0.276 0.000 1.024 61 Q CA 0.033 55.990 55.803 0.256 0.000 0.900 61 Q CB 1.268 30.203 28.738 0.329 0.000 1.221 61 Q HN 0.434 nan 8.270 nan 0.000 0.396 62 E N 2.200 122.503 120.200 0.172 0.000 2.267 62 E HA -0.248 4.103 4.350 0.003 0.000 0.197 62 E C 0.612 177.264 176.600 0.087 0.000 0.998 62 E CA 0.972 57.434 56.400 0.103 0.000 0.830 62 E CB 0.350 30.082 29.700 0.053 0.000 0.751 62 E HN 0.611 nan 8.360 nan 0.000 0.491 63 E N -0.438 119.819 120.200 0.094 0.000 2.204 63 E HA -0.195 4.157 4.350 0.003 0.000 0.195 63 E C 0.894 177.400 176.600 -0.158 0.000 0.990 63 E CA 0.883 57.255 56.400 -0.048 0.000 0.821 63 E CB -0.200 29.436 29.700 -0.107 0.000 0.750 63 E HN 0.529 nan 8.360 nan 0.000 0.477 64 Y N 1.825 122.167 120.300 0.071 0.000 2.493 64 Y HA 0.072 4.623 4.550 0.001 0.000 0.275 64 Y C 1.281 177.241 175.900 0.100 0.000 1.183 64 Y CA -0.335 57.820 58.100 0.093 0.000 1.258 64 Y CB 0.093 38.627 38.460 0.123 0.000 1.108 64 Y HN -0.077 nan 8.280 nan 0.000 0.521 65 S N -0.169 115.622 115.700 0.152 0.000 2.587 65 S HA 0.395 4.867 4.470 0.003 0.000 0.260 65 S C 1.600 176.218 174.600 0.030 0.000 1.353 65 S CA -0.038 58.207 58.200 0.074 0.000 0.995 65 S CB 1.232 64.439 63.200 0.012 0.000 0.912 65 S HN 0.657 nan 8.310 nan 0.000 0.568 66 A N 0.441 123.254 122.820 -0.013 0.000 2.617 66 A HA -0.218 4.104 4.320 0.003 0.000 0.236 66 A C 1.643 179.218 177.584 -0.015 0.000 0.551 66 A CA 1.938 53.960 52.037 -0.026 0.000 1.144 66 A CB -2.225 16.762 19.000 -0.021 0.000 1.384 66 A HN 0.749 nan 8.150 nan 0.000 0.694 67 M N -0.867 118.756 119.600 0.038 0.000 2.630 67 M HA 0.049 4.531 4.480 0.003 0.000 0.254 67 M C 1.752 178.073 176.300 0.035 0.000 1.092 67 M CA 1.613 56.968 55.300 0.092 0.000 1.087 67 M CB -0.992 31.729 32.600 0.201 0.000 1.453 67 M HN 0.606 nan 8.290 nan 0.000 0.509 68 R N 0.493 120.933 120.500 -0.101 0.000 2.090 68 R HA -0.130 4.212 4.340 0.003 0.000 0.228 68 R C 1.388 177.259 176.300 -0.715 0.000 1.110 68 R CA 1.460 57.241 56.100 -0.532 0.000 0.973 68 R CB 0.037 30.223 30.300 -0.189 0.000 0.869 68 R HN 0.240 nan 8.270 nan 0.000 0.440 69 D N -0.350 119.867 120.400 -0.305 0.000 2.144 69 D HA -0.191 4.450 4.640 0.003 0.000 0.199 69 D C 1.706 177.913 176.300 -0.156 0.000 0.984 69 D CA 1.086 54.967 54.000 -0.199 0.000 0.834 69 D CB 0.028 40.766 40.800 -0.103 0.000 0.955 69 D HN 0.265 nan 8.370 nan 0.000 0.465 70 Q N -0.840 118.890 119.800 -0.117 0.000 2.049 70 Q HA -0.167 4.175 4.340 0.003 0.000 0.198 70 Q C 2.033 178.078 176.000 0.075 0.000 0.971 70 Q CA 1.091 56.895 55.803 0.001 0.000 0.833 70 Q CB -0.066 28.704 28.738 0.055 0.000 0.896 70 Q HN 0.569 nan 8.270 nan 0.000 0.434 71 Y N -1.763 118.590 120.300 0.089 0.000 2.373 71 Y HA 0.026 4.576 4.550 0.000 0.000 0.293 71 Y C 1.804 177.795 175.900 0.151 0.000 1.129 71 Y CA 0.598 58.755 58.100 0.094 0.000 1.226 71 Y CB -0.520 37.990 38.460 0.084 0.000 1.000 71 Y HN 0.012 nan 8.280 nan 0.000 0.549 72 M N 0.550 120.247 119.600 0.161 0.000 2.099 72 M HA -0.141 4.341 4.480 0.003 0.000 0.262 72 M C 2.526 178.996 176.300 0.284 0.000 1.067 72 M CA 1.938 57.438 55.300 0.334 0.000 1.124 72 M CB -0.353 32.271 32.600 0.040 0.000 1.353 72 M HN 0.270 nan 8.290 nan 0.000 0.410 73 R N 0.359 120.933 120.500 0.123 0.000 2.103 73 R HA -0.169 4.173 4.340 0.003 0.000 0.242 73 R C 2.070 178.441 176.300 0.117 0.000 1.142 73 R CA 2.257 58.414 56.100 0.095 0.000 0.960 73 R CB -0.291 30.037 30.300 0.047 0.000 0.858 73 R HN 0.526 nan 8.270 nan 0.000 0.439 74 T N -2.857 111.772 114.554 0.125 0.000 3.054 74 T HA 0.175 4.526 4.350 0.003 0.000 0.259 74 T C 1.075 175.825 174.700 0.083 0.000 1.092 74 T CA 0.196 62.352 62.100 0.093 0.000 1.121 74 T CB -0.026 68.889 68.868 0.079 0.000 0.912 74 T HN 0.286 nan 8.240 nan 0.000 0.489 75 G N 0.574 109.443 108.800 0.114 0.000 2.559 75 G HA2 0.287 4.249 3.960 0.003 0.000 0.235 75 G HA3 0.287 4.249 3.960 0.003 0.000 0.235 75 G C 0.249 175.140 174.900 -0.014 0.000 1.266 75 G CA -0.368 44.700 45.100 -0.053 0.000 0.847 75 G HN 0.461 nan 8.290 nan 0.000 0.583 76 E N 0.607 120.742 120.200 -0.108 0.000 2.207 76 E HA 0.177 4.529 4.350 0.003 0.000 0.197 76 E C 1.297 177.888 176.600 -0.015 0.000 0.914 76 E CA 0.421 56.821 56.400 -0.001 0.000 0.914 76 E CB 0.580 30.309 29.700 0.048 0.000 0.893 76 E HN 0.540 nan 8.360 nan 0.000 0.479 77 G N 0.274 108.978 108.800 -0.161 0.000 2.481 77 G HA2 0.551 4.513 3.960 0.003 0.000 0.315 77 G HA3 0.551 4.513 3.960 0.003 0.000 0.315 77 G C -1.393 173.268 174.900 -0.398 0.000 1.231 77 G CA -0.535 44.506 45.100 -0.098 0.000 0.968 77 G HN -0.050 nan 8.290 nan 0.000 0.482 78 F N 0.585 120.534 119.950 -0.002 0.000 2.499 78 F HA 0.410 4.938 4.527 0.002 0.000 0.333 78 F C 0.238 176.010 175.800 -0.046 0.000 1.138 78 F CA -0.735 57.259 58.000 -0.010 0.000 0.945 78 F CB 2.054 41.053 39.000 -0.002 0.000 1.181 78 F HN 0.070 nan 8.300 nan 0.000 0.435 79 L N 3.492 124.720 121.223 0.009 0.000 2.319 79 L HA 0.292 4.634 4.340 0.003 0.000 0.280 79 L C -0.616 176.254 176.870 0.000 0.000 1.099 79 L CA -0.240 54.560 54.840 -0.067 0.000 0.828 79 L CB 0.637 42.541 42.059 -0.259 0.000 1.150 79 L HN 0.672 nan 8.230 nan 0.000 0.442 80 C N 4.540 123.865 119.300 0.042 0.000 2.258 80 C HA 0.468 4.930 4.460 0.003 0.000 0.321 80 C C 0.372 175.437 174.990 0.125 0.000 1.168 80 C CA -0.825 58.225 59.018 0.054 0.000 1.531 80 C CB 0.408 28.200 27.740 0.087 0.000 2.095 80 C HN 0.459 nan 8.230 nan 0.000 0.449 81 V N 4.871 124.827 119.914 0.070 0.000 2.532 81 V HA 0.740 4.862 4.120 0.003 0.000 0.295 81 V C -0.144 176.111 176.094 0.268 0.000 1.041 81 V CA -0.357 62.019 62.300 0.126 0.000 0.926 81 V CB 1.192 33.010 31.823 -0.008 0.000 0.992 81 V HN 0.761 nan 8.190 nan 0.000 0.457 82 F N 1.647 121.666 119.950 0.114 0.000 2.726 82 F HA 0.991 5.520 4.527 0.002 0.000 0.324 82 F C -0.348 175.525 175.800 0.122 0.000 1.140 82 F CA -1.665 56.427 58.000 0.152 0.000 0.964 82 F CB 1.387 40.548 39.000 0.268 0.000 1.399 82 F HN 0.608 nan 8.300 nan 0.000 0.491 83 A N 1.128 123.909 122.820 -0.065 0.000 2.331 83 A HA 0.623 4.945 4.320 0.003 0.000 0.320 83 A C 0.493 178.003 177.584 -0.123 0.000 1.138 83 A CA -0.470 51.451 52.037 -0.193 0.000 0.790 83 A CB 0.458 19.451 19.000 -0.013 0.000 1.206 83 A HN 1.129 nan 8.150 nan 0.000 0.470 84 I N 0.672 121.098 120.570 -0.240 0.000 2.756 84 I HA -0.090 4.082 4.170 0.003 0.000 0.262 84 I C 1.361 177.487 176.117 0.015 0.000 1.225 84 I CA 1.612 62.866 61.300 -0.075 0.000 1.472 84 I CB -0.239 37.697 38.000 -0.107 0.000 1.094 84 I HN 0.610 nan 8.210 nan 0.000 0.454 85 N N 1.043 119.751 118.700 0.012 0.000 2.299 85 N HA -0.048 4.694 4.740 0.003 0.000 0.187 85 N C -0.057 175.494 175.510 0.069 0.000 1.099 85 N CA 0.080 53.150 53.050 0.032 0.000 0.867 85 N CB -0.353 38.144 38.487 0.016 0.000 0.974 85 N HN 0.631 nan 8.380 nan 0.000 0.477 86 N N 0.428 119.194 118.700 0.110 0.000 2.626 86 N HA 0.144 4.886 4.740 0.003 0.000 0.249 86 N C -0.330 175.317 175.510 0.228 0.000 1.021 86 N CA -0.137 53.001 53.050 0.147 0.000 0.886 86 N CB 0.920 39.491 38.487 0.140 0.000 1.149 86 N HN -0.151 nan 8.380 nan 0.000 0.517 87 T N 1.824 116.493 114.554 0.191 0.000 2.833 87 T HA -0.126 4.226 4.350 0.003 0.000 0.269 87 T C 1.701 176.557 174.700 0.260 0.000 1.054 87 T CA 0.941 63.182 62.100 0.235 0.000 1.135 87 T CB 0.036 68.999 68.868 0.157 0.000 0.869 87 T HN 0.496 nan 8.240 nan 0.000 0.466 88 K N 1.260 121.772 120.400 0.188 0.000 2.147 88 K HA -0.121 4.200 4.320 0.003 0.000 0.205 88 K C 2.601 179.310 176.600 0.181 0.000 1.049 88 K CA 1.483 57.862 56.287 0.153 0.000 0.936 88 K CB -0.173 32.398 32.500 0.117 0.000 0.722 88 K HN 0.457 nan 8.250 nan 0.000 0.446 89 S N 0.111 115.956 115.700 0.243 0.000 2.399 89 S HA -0.166 4.306 4.470 0.003 0.000 0.231 89 S C 1.863 176.663 174.600 0.332 0.000 1.022 89 S CA 0.726 59.103 58.200 0.294 0.000 0.983 89 S CB -0.558 62.840 63.200 0.331 0.000 0.803 89 S HN 0.383 nan 8.310 nan 0.000 0.480 90 F N 2.821 122.862 119.950 0.152 0.000 2.146 90 F HA 0.080 4.609 4.527 0.003 0.000 0.298 90 F C 2.204 177.941 175.800 -0.105 0.000 1.096 90 F CA 1.611 59.517 58.000 -0.157 0.000 1.275 90 F CB -0.599 38.272 39.000 -0.216 0.000 1.008 90 F HN 0.273 nan 8.300 nan 0.000 0.480 91 E N -0.477 119.650 120.200 -0.120 0.000 2.274 91 E HA -0.169 4.183 4.350 0.003 0.000 0.194 91 E C 1.617 178.172 176.600 -0.075 0.000 0.996 91 E CA 0.959 57.250 56.400 -0.181 0.000 0.840 91 E CB -0.189 29.482 29.700 -0.048 0.000 0.772 91 E HN 0.424 nan 8.360 nan 0.000 0.491 92 D N 0.834 121.245 120.400 0.018 0.000 2.224 92 D HA -0.104 4.538 4.640 0.003 0.000 0.205 92 D C 1.859 178.228 176.300 0.114 0.000 0.965 92 D CA 0.496 54.537 54.000 0.068 0.000 0.852 92 D CB 0.053 40.949 40.800 0.160 0.000 0.947 92 D HN 0.141 nan 8.370 nan 0.000 0.494 93 I N 0.993 121.621 120.570 0.098 0.000 2.236 93 I HA -0.301 3.871 4.170 0.003 0.000 0.249 93 I C 2.302 178.467 176.117 0.080 0.000 1.102 93 I CA 1.302 62.680 61.300 0.131 0.000 1.365 93 I CB -1.176 36.802 38.000 -0.036 0.000 1.051 93 I HN 0.132 nan 8.210 nan 0.000 0.420 94 H N 1.380 120.409 119.070 -0.067 0.000 2.319 94 H HA -0.216 4.342 4.556 0.004 0.000 0.297 94 H C 2.297 177.571 175.328 -0.090 0.000 1.097 94 H CA 2.203 58.211 56.048 -0.067 0.000 1.285 94 H CB -0.103 29.616 29.762 -0.071 0.000 1.368 94 H HN 0.366 nan 8.280 nan 0.000 0.495 95 Q N -1.239 118.453 119.800 -0.180 0.000 2.124 95 Q HA -0.156 4.186 4.340 0.003 0.000 0.202 95 Q C 1.934 177.743 176.000 -0.319 0.000 0.977 95 Q CA 1.629 57.258 55.803 -0.289 0.000 0.850 95 Q CB -0.131 28.441 28.738 -0.278 0.000 0.901 95 Q HN 0.566 nan 8.270 nan 0.000 0.429 96 Y N 0.070 120.288 120.300 -0.136 0.000 2.200 96 Y HA -0.204 4.347 4.550 0.002 0.000 0.290 96 Y C 2.478 178.241 175.900 -0.228 0.000 1.137 96 Y CA 1.478 59.503 58.100 -0.125 0.000 1.163 96 Y CB -0.203 38.231 38.460 -0.044 0.000 0.988 96 Y HN 0.023 nan 8.280 nan 0.000 0.518 97 R N 0.663 121.080 120.500 -0.138 0.000 2.091 97 R HA -0.155 4.186 4.340 0.003 0.000 0.238 97 R C 1.921 178.017 176.300 -0.341 0.000 1.136 97 R CA 1.844 57.758 56.100 -0.311 0.000 0.959 97 R CB -0.232 29.774 30.300 -0.490 0.000 0.856 97 R HN 0.145 nan 8.270 nan 0.000 0.437 98 E N 0.306 120.275 120.200 -0.384 0.000 2.107 98 E HA -0.199 4.153 4.350 0.003 0.000 0.191 98 E C 1.875 178.337 176.600 -0.230 0.000 0.982 98 E CA 1.090 57.297 56.400 -0.322 0.000 0.809 98 E CB -0.172 29.303 29.700 -0.375 0.000 0.756 98 E HN 0.560 nan 8.360 nan 0.000 0.459 99 Q N 0.431 120.100 119.800 -0.218 0.000 2.046 99 Q HA -0.103 4.238 4.340 0.003 0.000 0.200 99 Q C 2.325 178.211 176.000 -0.190 0.000 0.975 99 Q CA 1.018 56.716 55.803 -0.176 0.000 0.836 99 Q CB -0.072 28.572 28.738 -0.157 0.000 0.896 99 Q HN 0.223 nan 8.270 nan 0.000 0.428 100 I N 0.597 121.018 120.570 -0.248 0.000 2.264 100 I HA -0.324 3.848 4.170 0.003 0.000 0.248 100 I C 2.254 178.196 176.117 -0.291 0.000 1.111 100 I CA 1.342 62.415 61.300 -0.378 0.000 1.382 100 I CB -0.171 37.446 38.000 -0.638 0.000 1.060 100 I HN 0.160 nan 8.210 nan 0.000 0.418 101 K N 0.164 120.423 120.400 -0.236 0.000 2.057 101 K HA -0.171 4.151 4.320 0.003 0.000 0.207 101 K C 2.317 178.846 176.600 -0.118 0.000 1.049 101 K CA 1.161 57.350 56.287 -0.164 0.000 0.931 101 K CB -0.143 32.266 32.500 -0.152 0.000 0.714 101 K HN 0.180 nan 8.250 nan 0.000 0.440 102 R N 0.715 121.142 120.500 -0.121 0.000 2.070 102 R HA -0.129 4.213 4.340 0.003 0.000 0.233 102 R C 2.298 178.554 176.300 -0.074 0.000 1.137 102 R CA 1.816 57.863 56.100 -0.089 0.000 0.945 102 R CB -0.270 29.975 30.300 -0.092 0.000 0.845 102 R HN 0.200 nan 8.270 nan 0.000 0.430 103 V N -1.325 118.537 119.914 -0.087 0.000 2.759 103 V HA -0.095 4.027 4.120 0.003 0.000 0.256 103 V C 1.428 177.499 176.094 -0.038 0.000 1.080 103 V CA 1.612 63.874 62.300 -0.063 0.000 1.101 103 V CB -0.361 31.417 31.823 -0.074 0.000 0.698 103 V HN 0.209 nan 8.190 nan 0.000 0.477 104 K N -0.758 119.615 120.400 -0.045 0.000 2.353 104 K HA 0.139 4.460 4.320 0.003 0.000 0.195 104 K C -0.020 176.577 176.600 -0.006 0.000 1.031 104 K CA 0.424 56.703 56.287 -0.013 0.000 1.079 104 K CB 0.225 32.719 32.500 -0.010 0.000 0.857 104 K HN 0.395 nan 8.250 nan 0.000 0.535 105 D N 1.249 121.637 120.400 -0.020 0.000 2.705 105 D HA -0.139 4.503 4.640 0.003 0.000 0.240 105 D C -0.912 175.389 176.300 0.001 0.000 1.137 105 D CA 1.020 55.014 54.000 -0.011 0.000 0.677 105 D CB -1.061 39.739 40.800 -0.000 0.000 1.049 105 D HN 0.174 nan 8.370 nan 0.000 0.427 106 S N -0.953 114.742 115.700 -0.008 0.000 2.587 106 S HA 0.397 4.869 4.470 0.003 0.000 0.269 106 S C -0.617 173.979 174.600 -0.006 0.000 1.154 106 S CA -0.606 57.601 58.200 0.012 0.000 0.824 106 S CB 1.596 64.826 63.200 0.051 0.000 1.118 106 S HN -0.037 nan 8.310 nan 0.000 0.462 107 D N 0.752 121.161 120.400 0.015 0.000 2.474 107 D HA 0.165 4.806 4.640 0.003 0.000 0.213 107 D C -0.650 175.665 176.300 0.026 0.000 1.120 107 D CA 0.177 54.179 54.000 0.004 0.000 0.836 107 D CB 0.419 41.227 40.800 0.013 0.000 1.019 107 D HN 0.676 nan 8.370 nan 0.000 0.507 108 D N 1.311 121.753 120.400 0.070 0.000 2.441 108 D HA 0.171 4.813 4.640 0.003 0.000 0.287 108 D C -0.173 176.220 176.300 0.156 0.000 1.198 108 D CA -0.471 53.597 54.000 0.114 0.000 0.894 108 D CB 1.274 42.157 40.800 0.139 0.000 1.070 108 D HN -0.258 nan 8.370 nan 0.000 0.499 109 V N 1.738 121.669 119.914 0.027 0.000 2.532 109 V HA 0.347 4.469 4.120 0.003 0.000 0.295 109 V C -2.128 173.936 176.094 -0.049 0.000 1.041 109 V CA -1.907 60.352 62.300 -0.068 0.000 0.926 109 V CB 1.968 33.736 31.823 -0.092 0.000 0.992 109 V HN 0.267 nan 8.190 nan 0.000 0.457 110 P HA 0.244 nan 4.420 nan 0.000 0.264 110 P C -0.678 176.687 177.300 0.108 0.000 1.236 110 P CA 0.478 63.577 63.100 -0.001 0.000 0.811 110 P CB 0.135 31.811 31.700 -0.040 0.000 0.840 111 M N 3.053 122.706 119.600 0.090 0.000 2.501 111 M HA 0.513 4.994 4.480 0.003 0.000 0.293 111 M C -1.469 174.886 176.300 0.092 0.000 1.192 111 M CA -0.835 54.527 55.300 0.104 0.000 0.886 111 M CB 2.495 35.126 32.600 0.052 0.000 1.710 111 M HN -0.095 nan 8.290 nan 0.000 0.457 112 V N 3.288 123.254 119.914 0.087 0.000 2.841 112 V HA 0.519 4.641 4.120 0.003 0.000 0.310 112 V C -1.431 174.733 176.094 0.117 0.000 1.090 112 V CA -0.849 61.500 62.300 0.082 0.000 0.930 112 V CB 2.149 33.978 31.823 0.009 0.000 1.014 112 V HN 0.726 nan 8.190 nan 0.000 0.425 113 L N 5.529 126.875 121.223 0.205 0.000 2.265 113 L HA 0.690 5.032 4.340 0.003 0.000 0.289 113 L C -0.578 176.488 176.870 0.326 0.000 1.033 113 L CA 0.148 55.188 54.840 0.333 0.000 0.814 113 L CB 1.413 43.761 42.059 0.483 0.000 1.203 113 L HN 0.485 nan 8.230 nan 0.000 0.423 114 V N 4.264 124.324 119.914 0.243 0.000 2.417 114 V HA 0.654 4.776 4.120 0.003 0.000 0.291 114 V C 0.615 176.772 176.094 0.105 0.000 1.024 114 V CA -0.518 61.812 62.300 0.051 0.000 0.861 114 V CB 1.321 33.087 31.823 -0.095 0.000 0.985 114 V HN 0.859 nan 8.190 nan 0.000 0.436 115 G N 2.728 111.488 108.800 -0.067 0.000 2.428 115 G HA2 0.441 4.403 3.960 0.003 0.000 0.320 115 G HA3 0.441 4.403 3.960 0.003 0.000 0.320 115 G C -0.510 174.144 174.900 -0.410 0.000 1.098 115 G CA -0.374 44.459 45.100 -0.446 0.000 0.984 115 G HN 0.620 nan 8.290 nan 0.000 0.444 116 N N 1.207 119.640 118.700 -0.445 0.000 2.492 116 N HA 0.405 5.147 4.740 0.003 0.000 0.289 116 N C 0.377 175.750 175.510 -0.227 0.000 1.133 116 N CA -0.499 52.395 53.050 -0.260 0.000 0.961 116 N CB 0.701 39.083 38.487 -0.175 0.000 1.186 116 N HN 0.519 nan 8.380 nan 0.000 0.493 117 K N 0.623 120.927 120.400 -0.160 0.000 3.304 117 K HA -0.137 4.185 4.320 0.003 0.000 0.274 117 K C 0.424 176.955 176.600 -0.116 0.000 1.258 117 K CA 0.678 56.891 56.287 -0.123 0.000 0.811 117 K CB -2.493 29.952 32.500 -0.090 0.000 1.453 117 K HN 0.735 nan 8.250 nan 0.000 0.527 118 C N -1.719 117.506 119.300 -0.125 0.000 2.522 118 C HA 0.015 4.477 4.460 0.003 0.000 0.271 118 C C 1.854 176.794 174.990 -0.084 0.000 1.425 118 C CA 0.709 59.667 59.018 -0.099 0.000 1.751 118 C CB -0.988 26.692 27.740 -0.100 0.000 1.775 118 C HN 0.599 nan 8.230 nan 0.000 0.557 119 D N 1.259 121.600 120.400 -0.098 0.000 2.269 119 D HA -0.017 4.625 4.640 0.003 0.000 0.208 119 D C 0.718 176.976 176.300 -0.069 0.000 0.963 119 D CA 0.277 54.223 54.000 -0.091 0.000 0.864 119 D CB -0.334 40.393 40.800 -0.123 0.000 0.936 119 D HN 0.509 nan 8.370 nan 0.000 0.505 120 L N 0.292 121.477 121.223 -0.063 0.000 2.456 120 L HA 0.257 4.599 4.340 0.003 0.000 0.272 120 L C 1.517 178.368 176.870 -0.033 0.000 1.189 120 L CA -0.279 54.536 54.840 -0.042 0.000 0.846 120 L CB 1.098 43.137 42.059 -0.035 0.000 1.111 120 L HN 0.124 nan 8.230 nan 0.000 0.475 121 A N 3.133 125.940 122.820 -0.023 0.000 1.903 121 A HA 0.111 4.433 4.320 0.003 0.000 0.213 121 A C 1.394 178.971 177.584 -0.012 0.000 1.185 121 A CA 0.893 52.919 52.037 -0.017 0.000 0.628 121 A CB -0.303 18.689 19.000 -0.013 0.000 0.830 121 A HN 0.744 nan 8.150 nan 0.000 0.446 122 A N 1.318 124.134 122.820 -0.007 0.000 2.981 122 A HA 0.404 4.726 4.320 0.003 0.000 0.280 122 A C 0.557 178.140 177.584 -0.001 0.000 1.797 122 A CA -0.271 51.765 52.037 -0.001 0.000 1.456 122 A CB -0.954 nan 19.000 nan 0.000 1.057 122 A HN 0.584 nan 8.150 nan 0.000 0.602 123 R N 0.654 121.151 120.500 -0.005 0.000 2.338 123 R HA 0.505 4.847 4.340 0.003 0.000 0.317 123 R C 0.273 176.572 176.300 -0.001 0.000 0.968 123 R CA 0.178 56.274 56.100 -0.006 0.000 0.849 123 R CB 0.909 31.200 30.300 -0.015 0.000 1.128 123 R HN 0.295 nan 8.270 nan 0.000 0.448 124 T N -0.871 113.688 114.554 0.007 0.000 2.990 124 T HA 0.149 4.501 4.350 0.003 0.000 0.250 124 T C 0.348 175.039 174.700 -0.015 0.000 1.041 124 T CA -0.091 62.014 62.100 0.008 0.000 1.010 124 T CB 0.402 69.289 68.868 0.031 0.000 1.003 124 T HN 0.265 nan 8.240 nan 0.000 0.499 125 V N 3.100 122.996 119.914 -0.029 0.000 2.334 125 V HA 0.402 4.524 4.120 0.003 0.000 0.281 125 V C -0.204 175.821 176.094 -0.116 0.000 1.016 125 V CA -1.171 61.050 62.300 -0.132 0.000 0.832 125 V CB 1.315 33.033 31.823 -0.175 0.000 0.999 125 V HN 0.325 nan 8.190 nan 0.000 0.439 126 E N 2.396 122.516 120.200 -0.133 0.000 2.373 126 E HA 0.175 4.526 4.350 0.003 0.000 0.267 126 E C 1.123 177.674 176.600 -0.082 0.000 1.032 126 E CA -0.070 56.283 56.400 -0.080 0.000 0.889 126 E CB 1.308 30.968 29.700 -0.067 0.000 0.984 126 E HN 0.630 nan 8.360 nan 0.000 0.425 127 S N 2.343 118.039 115.700 -0.006 0.000 2.402 127 S HA -0.225 4.247 4.470 0.003 0.000 0.233 127 S C 1.713 176.291 174.600 -0.036 0.000 1.030 127 S CA 1.379 59.614 58.200 0.058 0.000 1.003 127 S CB -0.023 63.242 63.200 0.109 0.000 0.813 127 S HN 0.426 nan 8.310 nan 0.000 0.477 128 R N 1.136 121.605 120.500 -0.051 0.000 2.062 128 R HA -0.093 4.249 4.340 0.003 0.000 0.229 128 R C 2.680 178.917 176.300 -0.106 0.000 1.128 128 R CA 1.442 57.506 56.100 -0.059 0.000 0.960 128 R CB -0.207 30.072 30.300 -0.036 0.000 0.855 128 R HN 0.647 nan 8.270 nan 0.000 0.432 129 Q N -0.775 118.953 119.800 -0.121 0.000 2.291 129 Q HA -0.029 4.313 4.340 0.003 0.000 0.205 129 Q C 1.687 177.619 176.000 -0.112 0.000 0.970 129 Q CA 1.297 57.040 55.803 -0.100 0.000 0.876 129 Q CB -0.046 28.647 28.738 -0.075 0.000 0.935 129 Q HN 0.267 nan 8.270 nan 0.000 0.455 130 A N 1.123 123.770 122.820 -0.289 0.000 1.897 130 A HA -0.200 4.122 4.320 0.003 0.000 0.215 130 A C 2.139 179.379 177.584 -0.573 0.000 1.181 130 A CA 1.416 53.183 52.037 -0.450 0.000 0.620 130 A CB -0.463 18.078 19.000 -0.766 0.000 0.821 130 A HN 0.352 nan 8.150 nan 0.000 0.443 131 Q N 0.329 119.837 119.800 -0.486 0.000 2.124 131 Q HA -0.163 4.179 4.340 0.003 0.000 0.202 131 Q C 1.308 177.233 176.000 -0.124 0.000 0.977 131 Q CA 2.016 57.690 55.803 -0.214 0.000 0.850 131 Q CB -0.357 28.356 28.738 -0.042 0.000 0.901 131 Q HN 0.602 nan 8.270 nan 0.000 0.429 132 D N -0.527 119.796 120.400 -0.127 0.000 2.084 132 D HA -0.149 4.493 4.640 0.003 0.000 0.194 132 D C 1.706 177.905 176.300 -0.168 0.000 0.990 132 D CA 0.943 54.876 54.000 -0.110 0.000 0.826 132 D CB -0.305 40.441 40.800 -0.090 0.000 0.971 132 D HN 0.252 nan 8.370 nan 0.000 0.453 133 L N 0.820 121.921 121.223 -0.202 0.000 2.127 133 L HA -0.110 4.232 4.340 0.003 0.000 0.211 133 L C 2.073 178.655 176.870 -0.480 0.000 1.089 133 L CA 1.577 56.185 54.840 -0.386 0.000 0.757 133 L CB -0.778 41.116 42.059 -0.276 0.000 0.899 133 L HN -0.025 nan 8.230 nan 0.000 0.434 134 A N -0.751 121.962 122.820 -0.178 0.000 1.877 134 A HA -0.238 4.084 4.320 0.003 0.000 0.216 134 A C 2.541 180.129 177.584 0.006 0.000 1.186 134 A CA 1.758 53.804 52.037 0.015 0.000 0.620 134 A CB -0.602 18.464 19.000 0.111 0.000 0.822 134 A HN 0.437 nan 8.150 nan 0.000 0.443 135 R N 0.261 120.739 120.500 -0.037 0.000 2.081 135 R HA -0.130 4.212 4.340 0.003 0.000 0.235 135 R C 2.355 178.638 176.300 -0.028 0.000 1.131 135 R CA 1.761 57.856 56.100 -0.009 0.000 0.960 135 R CB -0.289 30.000 30.300 -0.017 0.000 0.856 135 R HN 0.686 nan 8.270 nan 0.000 0.436 136 S N -0.735 114.886 115.700 -0.132 0.000 2.547 136 S HA -0.108 4.364 4.470 0.003 0.000 0.235 136 S C 1.100 175.683 174.600 -0.027 0.000 0.980 136 S CA 0.637 58.757 58.200 -0.135 0.000 0.941 136 S CB -0.160 62.895 63.200 -0.242 0.000 0.763 136 S HN 0.330 nan 8.310 nan 0.000 0.532 137 Y N 1.082 121.396 120.300 0.023 0.000 2.522 137 Y HA 0.440 4.993 4.550 0.004 0.000 0.277 137 Y C 2.026 177.948 175.900 0.036 0.000 1.104 137 Y CA -0.661 57.456 58.100 0.028 0.000 1.260 137 Y CB -0.440 38.039 38.460 0.031 0.000 1.151 137 Y HN 0.382 nan 8.280 nan 0.000 0.539 138 G N 1.118 110.035 108.800 0.194 0.000 2.141 138 G HA2 -0.193 3.769 3.960 0.003 0.000 0.195 138 G HA3 -0.193 3.769 3.960 0.003 0.000 0.195 138 G C -0.018 174.963 174.900 0.135 0.000 1.012 138 G CA 0.125 45.305 45.100 0.133 0.000 0.696 138 G HN 0.422 nan 8.290 nan 0.000 0.508 139 I N -3.124 117.543 120.570 0.162 0.000 2.865 139 I HA 0.813 4.985 4.170 0.003 0.000 0.302 139 I C -2.705 173.509 176.117 0.161 0.000 1.140 139 I CA -3.220 58.172 61.300 0.154 0.000 1.021 139 I CB 2.041 40.142 38.000 0.168 0.000 1.233 139 I HN -0.128 nan 8.210 nan 0.000 0.427 140 P HA 0.169 nan 4.420 nan 0.000 0.272 140 P C -1.773 175.662 177.300 0.225 0.000 1.230 140 P CA 0.231 63.419 63.100 0.147 0.000 0.788 140 P CB 0.200 31.956 31.700 0.093 0.000 0.949 141 Y N 1.733 122.079 120.300 0.077 0.000 2.361 141 Y HA 0.653 5.205 4.550 0.003 0.000 0.337 141 Y C -1.349 174.587 175.900 0.059 0.000 0.965 141 Y CA -0.880 57.275 58.100 0.092 0.000 1.091 141 Y CB 0.966 39.495 38.460 0.114 0.000 1.182 141 Y HN 0.186 nan 8.280 nan 0.000 0.450 142 I N 5.561 125.800 120.570 -0.552 0.000 2.498 142 I HA 0.303 4.475 4.170 0.003 0.000 0.290 142 I C -0.855 174.826 176.117 -0.726 0.000 1.032 142 I CA -0.737 60.241 61.300 -0.536 0.000 1.073 142 I CB 2.083 39.931 38.000 -0.254 0.000 1.251 142 I HN 0.574 nan 8.210 nan 0.000 0.426 143 E N 4.758 124.601 120.200 -0.595 0.000 2.167 143 E HA 0.367 4.719 4.350 0.003 0.000 0.284 143 E C -0.488 175.965 176.600 -0.245 0.000 1.016 143 E CA -0.334 55.833 56.400 -0.388 0.000 0.817 143 E CB 1.457 31.014 29.700 -0.239 0.000 1.080 143 E HN 0.650 nan 8.360 nan 0.000 0.397 144 T N -0.518 113.906 114.554 -0.217 0.000 2.910 144 T HA 0.594 4.945 4.350 0.003 0.000 0.287 144 T C -0.255 174.354 174.700 -0.152 0.000 1.050 144 T CA -0.937 61.063 62.100 -0.167 0.000 1.011 144 T CB 1.868 70.644 68.868 -0.154 0.000 1.195 144 T HN 0.226 nan 8.240 nan 0.000 0.540 145 S N -0.897 114.722 115.700 -0.135 0.000 2.668 145 S HA 0.590 5.062 4.470 0.003 0.000 0.277 145 S C 0.846 175.359 174.600 -0.146 0.000 1.170 145 S CA -0.196 57.915 58.200 -0.148 0.000 0.994 145 S CB 0.952 64.056 63.200 -0.160 0.000 1.051 145 S HN 1.165 nan 8.310 nan 0.000 0.484 146 A N 4.761 127.503 122.820 -0.130 0.000 2.014 146 A HA 0.063 4.385 4.320 0.003 0.000 0.218 146 A C 1.944 179.384 177.584 -0.239 0.000 1.163 146 A CA 1.377 53.372 52.037 -0.070 0.000 0.652 146 A CB -0.423 18.628 19.000 0.086 0.000 0.808 146 A HN 0.842 nan 8.150 nan 0.000 0.449 147 K N -0.159 119.873 120.400 -0.613 0.000 2.057 147 K HA -0.154 4.168 4.320 0.003 0.000 0.207 147 K C 1.877 178.208 176.600 -0.449 0.000 1.049 147 K CA 2.013 57.674 56.287 -1.043 0.000 0.931 147 K CB -0.145 31.801 32.500 -0.922 0.000 0.714 147 K HN 0.600 nan 8.250 nan 0.000 0.440 148 T N -3.551 110.838 114.554 -0.275 0.000 2.990 148 T HA 0.188 4.539 4.350 0.003 0.000 0.249 148 T C 0.915 175.547 174.700 -0.112 0.000 1.039 148 T CA 0.036 62.039 62.100 -0.162 0.000 1.036 148 T CB 0.308 69.093 68.868 -0.139 0.000 0.994 148 T HN 0.372 nan 8.240 nan 0.000 0.489 149 R N 0.418 120.849 120.500 -0.114 0.000 3.686 149 R HA -0.143 4.199 4.340 0.003 0.000 0.474 149 R C -0.039 176.209 176.300 -0.087 0.000 0.959 149 R CA 0.690 56.738 56.100 -0.086 0.000 1.229 149 R CB -1.720 28.539 30.300 -0.068 0.000 1.907 149 R HN 0.733 nan 8.270 nan 0.000 0.511 150 Q N 0.189 119.932 119.800 -0.095 0.000 2.286 150 Q HA 0.270 4.611 4.340 0.003 0.000 0.267 150 Q C 1.004 176.944 176.000 -0.101 0.000 1.028 150 Q CA 1.387 57.136 55.803 -0.090 0.000 0.901 150 Q CB 0.555 29.239 28.738 -0.089 0.000 1.183 150 Q HN 0.443 nan 8.270 nan 0.000 0.392 151 G N 2.624 111.366 108.800 -0.097 0.000 2.176 151 G HA2 -0.288 3.674 3.960 0.003 0.000 0.253 151 G HA3 -0.288 3.674 3.960 0.003 0.000 0.253 151 G C 0.551 175.385 174.900 -0.111 0.000 0.979 151 G CA 0.286 45.320 45.100 -0.110 0.000 0.641 151 G HN 0.552 nan 8.290 nan 0.000 0.530 152 V N 0.469 120.327 119.914 -0.093 0.000 2.255 152 V HA -0.068 4.054 4.120 0.003 0.000 0.243 152 V C 2.441 178.511 176.094 -0.041 0.000 1.038 152 V CA 2.676 64.950 62.300 -0.042 0.000 1.008 152 V CB -0.447 31.358 31.823 -0.031 0.000 0.645 152 V HN 0.515 nan 8.190 nan 0.000 0.449 153 E N -0.446 119.647 120.200 -0.177 0.000 2.153 153 E HA -0.256 4.096 4.350 0.003 0.000 0.194 153 E C 1.909 178.226 176.600 -0.472 0.000 0.988 153 E CA 1.191 57.320 56.400 -0.452 0.000 0.811 153 E CB -0.065 29.363 29.700 -0.453 0.000 0.746 153 E HN 0.545 nan 8.360 nan 0.000 0.466 154 D N -0.025 120.256 120.400 -0.198 0.000 2.078 154 D HA -0.148 4.494 4.640 0.003 0.000 0.193 154 D C 1.846 178.111 176.300 -0.058 0.000 0.990 154 D CA 1.501 55.450 54.000 -0.086 0.000 0.827 154 D CB -0.274 40.484 40.800 -0.070 0.000 0.975 154 D HN 0.191 nan 8.370 nan 0.000 0.451 155 A N -0.295 122.463 122.820 -0.103 0.000 1.940 155 A HA -0.188 4.134 4.320 0.003 0.000 0.219 155 A C 2.191 179.667 177.584 -0.180 0.000 1.176 155 A CA 1.235 53.173 52.037 -0.166 0.000 0.631 155 A CB -0.938 17.903 19.000 -0.266 0.000 0.814 155 A HN 0.220 nan 8.150 nan 0.000 0.446 156 F N -2.135 117.751 119.950 -0.107 0.000 2.187 156 F HA -0.024 4.505 4.527 0.002 0.000 0.295 156 F C 2.255 178.111 175.800 0.093 0.000 1.091 156 F CA 0.997 58.971 58.000 -0.044 0.000 1.308 156 F CB -0.454 38.490 39.000 -0.093 0.000 1.030 156 F HN 0.217 nan 8.300 nan 0.000 0.487 157 Y N 0.529 120.893 120.300 0.107 0.000 2.181 157 Y HA -0.189 4.363 4.550 0.002 0.000 0.288 157 Y C 2.698 178.577 175.900 -0.035 0.000 1.146 157 Y CA 1.248 59.352 58.100 0.007 0.000 1.164 157 Y CB -1.847 36.613 38.460 0.000 0.000 0.982 157 Y HN 0.007 nan 8.280 nan 0.000 0.515 158 T N 0.769 115.409 114.554 0.143 0.000 2.759 158 T HA -0.192 4.160 4.350 0.003 0.000 0.269 158 T C 2.065 176.779 174.700 0.024 0.000 1.042 158 T CA 1.322 63.456 62.100 0.056 0.000 1.140 158 T CB -0.625 68.258 68.868 0.025 0.000 0.864 158 T HN 0.151 nan 8.240 nan 0.000 0.455 159 L N 1.317 122.550 121.223 0.017 0.000 2.093 159 L HA -0.003 4.338 4.340 0.003 0.000 0.208 159 L C 2.376 179.220 176.870 -0.044 0.000 1.085 159 L CA 1.315 56.152 54.840 -0.004 0.000 0.755 159 L CB -0.647 41.404 42.059 -0.015 0.000 0.904 159 L HN 0.089 nan 8.230 nan 0.000 0.435 160 V N -0.393 119.462 119.914 -0.098 0.000 2.237 160 V HA -0.305 3.817 4.120 0.003 0.000 0.245 160 V C 2.701 178.634 176.094 -0.269 0.000 1.046 160 V CA 2.019 64.113 62.300 -0.343 0.000 1.007 160 V CB -0.739 30.816 31.823 -0.447 0.000 0.638 160 V HN 0.365 nan 8.190 nan 0.000 0.445 161 R N 0.280 120.695 120.500 -0.142 0.000 2.112 161 R HA -0.173 4.168 4.340 0.003 0.000 0.242 161 R C 2.359 178.654 176.300 -0.007 0.000 1.137 161 R CA 1.792 57.855 56.100 -0.062 0.000 0.944 161 R CB -0.592 29.695 30.300 -0.022 0.000 0.857 161 R HN 0.523 nan 8.270 nan 0.000 0.435 162 E N 0.124 120.329 120.200 0.009 0.000 2.219 162 E HA -0.205 4.147 4.350 0.003 0.000 0.198 162 E C 2.002 178.648 176.600 0.077 0.000 0.998 162 E CA 1.181 57.611 56.400 0.051 0.000 0.818 162 E CB -0.116 29.613 29.700 0.049 0.000 0.741 162 E HN 0.455 nan 8.360 nan 0.000 0.477 163 I N 0.315 120.915 120.570 0.051 0.000 2.333 163 I HA -0.204 3.968 4.170 0.003 0.000 0.246 163 I C 2.509 178.735 176.117 0.180 0.000 1.106 163 I CA 0.713 62.083 61.300 0.116 0.000 1.411 163 I CB -0.193 37.906 38.000 0.165 0.000 1.082 163 I HN -0.016 nan 8.210 nan 0.000 0.420 164 R N 0.538 121.118 120.500 0.133 0.000 2.096 164 R HA -0.132 4.209 4.340 0.003 0.000 0.235 164 R C 1.379 177.753 176.300 0.122 0.000 1.127 164 R CA 0.861 57.048 56.100 0.144 0.000 0.968 164 R CB -0.203 30.148 30.300 0.085 0.000 0.861 164 R HN 0.313 nan 8.270 nan 0.000 0.440 165 Q N 0.225 120.091 119.800 0.110 0.000 2.265 165 Q HA 0.068 4.410 4.340 0.003 0.000 0.217 165 Q C -0.197 175.889 176.000 0.142 0.000 0.916 165 Q CA 0.537 56.400 55.803 0.099 0.000 0.948 165 Q CB -0.192 28.593 28.738 0.079 0.000 1.020 165 Q HN 0.367 nan 8.270 nan 0.000 0.462 166 H N 0.000 119.106 119.070 0.060 0.000 2.539 166 H HA 0.000 4.558 4.556 0.003 0.000 0.296 166 H CA 0.000 56.084 56.048 0.060 0.000 1.023 166 H CB 0.000 29.805 29.762 0.071 0.000 1.292 166 H HN 0.000 nan 8.280 nan 0.000 0.496