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 3k9n_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTEYKLVVVG AGGVGKSALT IQLIQNHFVD EFDPTIEDSY RKQVVIDGET DATA SEQUENCE CLLDILDTAG QXXYSAMRDQ 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 0.000 176.243 176.300 -0.095 0.000 1.140 1 M CA 0.000 55.267 55.300 -0.055 0.000 0.988 1 M CB 0.000 32.575 32.600 -0.041 0.000 1.302 2 T N 1.387 115.867 114.554 -0.124 0.000 2.834 2 T HA 0.288 4.634 4.350 -0.006 0.000 0.298 2 T C -0.579 173.926 174.700 -0.326 0.000 0.966 2 T CA -0.162 61.784 62.100 -0.257 0.000 1.141 2 T CB 0.409 69.092 68.868 -0.307 0.000 0.905 2 T HN 0.499 nan 8.240 nan 0.000 0.535 3 E N 2.374 122.353 120.200 -0.368 0.000 2.176 3 E HA 0.304 4.650 4.350 -0.006 0.000 0.267 3 E C -1.375 174.993 176.600 -0.388 0.000 0.893 3 E CA -0.749 55.486 56.400 -0.276 0.000 0.761 3 E CB 0.886 30.506 29.700 -0.133 0.000 1.133 3 E HN 0.585 nan 8.360 nan 0.000 0.409 4 Y N 2.593 122.878 120.300 -0.024 0.000 2.331 4 Y HA 0.291 4.837 4.550 -0.007 0.000 0.338 4 Y C 0.021 175.902 175.900 -0.031 0.000 0.976 4 Y CA -0.745 57.340 58.100 -0.025 0.000 1.137 4 Y CB 1.352 39.799 38.460 -0.022 0.000 1.172 4 Y HN 0.219 nan 8.280 nan 0.000 0.478 5 K N 5.207 125.656 120.400 0.081 0.000 2.263 5 K HA 0.455 4.771 4.320 -0.006 0.000 0.282 5 K C -1.059 175.507 176.600 -0.057 0.000 1.089 5 K CA -0.113 56.177 56.287 0.005 0.000 0.907 5 K CB 0.482 32.969 32.500 -0.022 0.000 1.148 5 K HN 0.550 nan 8.250 nan 0.000 0.470 6 L N 2.936 124.137 121.223 -0.038 0.000 2.334 6 L HA 0.599 4.935 4.340 -0.006 0.000 0.276 6 L C -0.450 176.345 176.870 -0.125 0.000 1.014 6 L CA -1.365 53.423 54.840 -0.086 0.000 0.815 6 L CB 1.688 43.795 42.059 0.081 0.000 1.268 6 L HN 0.196 nan 8.230 nan 0.000 0.428 7 V N 2.916 122.679 119.914 -0.252 0.000 2.531 7 V HA 0.379 4.495 4.120 -0.006 0.000 0.301 7 V C -0.185 175.886 176.094 -0.039 0.000 1.034 7 V CA -0.659 61.542 62.300 -0.165 0.000 0.865 7 V CB 2.418 34.124 31.823 -0.196 0.000 0.995 7 V HN 0.440 nan 8.190 nan 0.000 0.424 8 V N 5.885 125.787 119.914 -0.020 0.000 2.370 8 V HA 0.630 4.746 4.120 -0.006 0.000 0.279 8 V C 0.028 176.105 176.094 -0.029 0.000 1.029 8 V CA -0.363 61.927 62.300 -0.016 0.000 0.870 8 V CB 1.497 33.322 31.823 0.003 0.000 0.984 8 V HN 0.767 nan 8.190 nan 0.000 0.451 9 V N 2.259 122.157 119.914 -0.026 0.000 3.074 9 V HA 1.167 5.283 4.120 -0.006 0.000 0.314 9 V C 0.022 175.915 176.094 -0.335 0.000 1.117 9 V CA -0.001 62.232 62.300 -0.112 0.000 1.014 9 V CB 1.692 33.529 31.823 0.024 0.000 1.057 9 V HN 1.475 nan 8.190 nan 0.000 0.438 10 G N 0.135 108.506 108.800 -0.714 0.000 2.359 10 G HA2 0.601 4.557 3.960 -0.006 0.000 0.314 10 G HA3 0.601 4.557 3.960 -0.006 0.000 0.314 10 G C -0.377 174.291 174.900 -0.386 0.000 1.364 10 G CA -0.089 44.519 45.100 -0.819 0.000 0.978 10 G HN 2.057 nan 8.290 nan 0.000 0.615 11 A N -0.517 122.260 122.820 -0.072 0.000 2.448 11 A HA 0.680 4.996 4.320 -0.006 0.000 0.239 11 A C 1.415 179.062 177.584 0.106 0.000 1.080 11 A CA 0.946 53.082 52.037 0.165 0.000 0.779 11 A CB -0.061 19.072 19.000 0.221 0.000 1.026 11 A HN 2.434 nan 8.150 nan 0.000 0.499 12 G N -0.719 108.156 108.800 0.125 0.000 2.265 12 G HA2 0.493 4.449 3.960 -0.006 0.000 0.240 12 G HA3 0.493 4.449 3.960 -0.006 0.000 0.240 12 G C 1.220 176.173 174.900 0.088 0.000 1.270 12 G CA 0.575 45.732 45.100 0.095 0.000 0.901 12 G HN 2.373 nan 8.290 nan 0.000 0.507 13 G N 0.162 109.007 108.800 0.076 0.000 2.148 13 G HA2 -0.206 3.750 3.960 -0.006 0.000 0.254 13 G HA3 -0.206 3.750 3.960 -0.006 0.000 0.254 13 G C 1.159 176.109 174.900 0.084 0.000 0.981 13 G CA 0.836 45.986 45.100 0.082 0.000 0.670 13 G HN 1.973 nan 8.290 nan 0.000 0.528 14 V N -2.901 117.056 119.914 0.072 0.000 3.129 14 V HA 0.552 4.668 4.120 -0.006 0.000 0.259 14 V C 1.855 177.977 176.094 0.047 0.000 1.116 14 V CA 1.574 63.913 62.300 0.065 0.000 1.127 14 V CB -0.022 31.838 31.823 0.062 0.000 0.742 14 V HN 2.227 nan 8.190 nan 0.000 0.474 15 G N 0.176 109.006 108.800 0.051 0.000 2.157 15 G HA2 -0.169 3.787 3.960 -0.006 0.000 0.118 15 G HA3 -0.169 3.787 3.960 -0.006 0.000 0.118 15 G C 0.466 175.382 174.900 0.026 0.000 1.032 15 G CA 0.198 45.339 45.100 0.070 0.000 0.697 15 G HN 0.443 nan 8.290 nan 0.000 0.495 16 K N 0.358 120.747 120.400 -0.019 0.000 2.057 16 K HA -0.023 4.293 4.320 -0.006 0.000 0.207 16 K C 2.548 179.089 176.600 -0.098 0.000 1.049 16 K CA 1.732 57.990 56.287 -0.048 0.000 0.931 16 K CB -0.161 32.300 32.500 -0.065 0.000 0.714 16 K HN 0.297 nan 8.250 nan 0.000 0.440 17 S N 0.673 116.231 115.700 -0.237 0.000 2.377 17 S HA -0.047 4.419 4.470 -0.006 0.000 0.223 17 S C 2.116 176.461 174.600 -0.425 0.000 1.030 17 S CA 0.953 58.799 58.200 -0.590 0.000 0.970 17 S CB -0.096 62.313 63.200 -1.319 0.000 0.830 17 S HN 0.409 nan 8.310 nan 0.000 0.473 18 A N 1.458 124.249 122.820 -0.048 0.000 1.933 18 A HA -0.003 4.313 4.320 -0.006 0.000 0.218 18 A C 2.091 179.787 177.584 0.188 0.000 1.175 18 A CA 1.079 53.264 52.037 0.247 0.000 0.628 18 A CB -0.684 18.515 19.000 0.330 0.000 0.814 18 A HN 0.438 nan 8.150 nan 0.000 0.444 19 L N -0.930 120.372 121.223 0.131 0.000 2.027 19 L HA -0.154 4.182 4.340 -0.006 0.000 0.206 19 L C 2.848 179.828 176.870 0.184 0.000 1.074 19 L CA 1.835 56.777 54.840 0.170 0.000 0.745 19 L CB -0.769 41.377 42.059 0.146 0.000 0.898 19 L HN 0.365 nan 8.230 nan 0.000 0.433 20 T N 0.096 114.717 114.554 0.110 0.000 2.708 20 T HA -0.140 4.206 4.350 -0.006 0.000 0.266 20 T C 1.910 176.500 174.700 -0.183 0.000 1.037 20 T CA 1.116 63.214 62.100 -0.004 0.000 1.146 20 T CB -0.057 68.801 68.868 -0.016 0.000 0.865 20 T HN 0.073 nan 8.240 nan 0.000 0.435 21 I N 1.432 121.918 120.570 -0.140 0.000 2.394 21 I HA -0.102 4.064 4.170 -0.006 0.000 0.251 21 I C 2.550 178.629 176.117 -0.064 0.000 1.136 21 I CA 1.231 62.456 61.300 -0.125 0.000 1.425 21 I CB -1.308 36.760 38.000 0.115 0.000 1.079 21 I HN 0.249 nan 8.210 nan 0.000 0.425 22 Q N 1.207 121.020 119.800 0.022 0.000 2.084 22 Q HA -0.198 4.138 4.340 -0.006 0.000 0.202 22 Q C 2.175 178.125 176.000 -0.083 0.000 0.978 22 Q CA 1.612 57.432 55.803 0.028 0.000 0.844 22 Q CB -0.465 28.342 28.738 0.115 0.000 0.898 22 Q HN 0.454 nan 8.270 nan 0.000 0.426 23 L N -0.624 120.505 121.223 -0.157 0.000 2.056 23 L HA -0.075 4.262 4.340 -0.006 0.000 0.207 23 L C 1.855 178.567 176.870 -0.263 0.000 1.078 23 L CA 1.349 56.018 54.840 -0.285 0.000 0.749 23 L CB -0.308 41.341 42.059 -0.684 0.000 0.901 23 L HN 0.278 nan 8.230 nan 0.000 0.433 24 I N -0.782 119.620 120.570 -0.279 0.000 2.406 24 I HA -0.159 4.008 4.170 -0.006 0.000 0.249 24 I C 1.832 177.823 176.117 -0.210 0.000 1.122 24 I CA 1.315 62.468 61.300 -0.245 0.000 1.431 24 I CB -0.915 36.890 38.000 -0.325 0.000 1.087 24 I HN 0.484 nan 8.210 nan 0.000 0.424 25 Q N -0.544 119.109 119.800 -0.245 0.000 2.164 25 Q HA 0.220 4.556 4.340 -0.006 0.000 0.226 25 Q C -0.086 175.614 176.000 -0.499 0.000 0.813 25 Q CA -0.146 55.455 55.803 -0.336 0.000 0.978 25 Q CB 0.794 29.338 28.738 -0.323 0.000 1.149 25 Q HN 0.341 nan 8.270 nan 0.000 0.489 26 N N 1.583 120.101 118.700 -0.303 0.000 2.708 26 N HA -0.176 4.560 4.740 -0.006 0.000 0.249 26 N C -1.018 174.376 175.510 -0.193 0.000 1.097 26 N CA 1.316 54.236 53.050 -0.216 0.000 0.710 26 N CB -0.788 37.600 38.487 -0.165 0.000 1.032 26 N HN 0.504 nan 8.380 nan 0.000 0.551 27 H N -2.252 116.826 119.070 0.014 0.000 2.942 27 H HA 0.584 5.135 4.556 -0.009 0.000 0.316 27 H C -1.231 174.165 175.328 0.115 0.000 1.323 27 H CA -0.966 55.116 56.048 0.056 0.000 1.144 27 H CB 0.220 30.001 29.762 0.032 0.000 1.866 27 H HN -0.003 nan 8.280 nan 0.000 0.545 28 F N 1.677 121.725 119.950 0.164 0.000 2.385 28 F HA 0.575 5.101 4.527 -0.002 0.000 0.360 28 F C -1.100 174.700 175.800 -0.000 0.000 1.122 28 F CA -0.873 57.174 58.000 0.079 0.000 1.090 28 F CB 0.742 39.765 39.000 0.038 0.000 1.150 28 F HN 0.403 nan 8.300 nan 0.000 0.472 29 V N 7.248 126.814 119.914 -0.580 0.000 2.439 29 V HA 0.135 4.252 4.120 -0.006 0.000 0.282 29 V C 0.172 175.607 176.094 -1.099 0.000 1.039 29 V CA -0.234 61.615 62.300 -0.751 0.000 0.913 29 V CB 1.557 32.910 31.823 -0.784 0.000 0.983 29 V HN 0.772 nan 8.190 nan 0.000 0.460 30 D N 1.662 121.576 120.400 -0.810 0.000 2.162 30 D HA 0.026 4.662 4.640 -0.006 0.000 0.203 30 D C 0.406 176.492 176.300 -0.356 0.000 0.967 30 D CA 1.018 54.684 54.000 -0.556 0.000 0.840 30 D CB 0.351 41.002 40.800 -0.248 0.000 0.972 30 D HN 0.553 nan 8.370 nan 0.000 0.482 31 E N -0.595 119.342 120.200 -0.438 0.000 2.408 31 E HA 0.410 4.756 4.350 -0.006 0.000 0.275 31 E C -1.252 175.036 176.600 -0.520 0.000 0.935 31 E CA -0.681 55.559 56.400 -0.267 0.000 0.775 31 E CB 1.844 31.472 29.700 -0.121 0.000 1.277 31 E HN -0.057 nan 8.360 nan 0.000 0.455 32 F N 0.892 120.813 119.950 -0.047 0.000 2.540 32 F HA 0.214 4.733 4.527 -0.013 0.000 0.317 32 F C -0.167 175.631 175.800 -0.003 0.000 1.104 32 F CA -1.164 56.822 58.000 -0.022 0.000 0.913 32 F CB 1.417 40.413 39.000 -0.006 0.000 1.170 32 F HN 0.144 nan 8.300 nan 0.000 0.450 33 D N 2.207 122.699 120.400 0.153 0.000 2.339 33 D HA 0.247 4.883 4.640 -0.006 0.000 0.241 33 D C -2.615 173.765 176.300 0.133 0.000 1.183 33 D CA -2.420 51.647 54.000 0.111 0.000 0.859 33 D CB 0.786 41.624 40.800 0.062 0.000 1.067 33 D HN 0.151 nan 8.370 nan 0.000 0.484 34 P HA 0.032 nan 4.420 nan 0.000 0.237 34 P C 0.149 177.490 177.300 0.068 0.000 1.701 34 P CA -0.026 63.126 63.100 0.088 0.000 0.955 34 P CB -0.244 31.499 31.700 0.071 0.000 1.937 35 T N 1.205 115.802 114.554 0.071 0.000 4.647 35 T HA 0.175 4.521 4.350 -0.006 0.000 0.224 35 T C 0.973 175.696 174.700 0.039 0.000 0.928 35 T CA 0.372 62.503 62.100 0.051 0.000 0.969 35 T CB -1.551 67.346 68.868 0.050 0.000 1.425 35 T HN 0.208 nan 8.240 nan 0.000 1.045 36 I N -0.934 119.656 120.570 0.033 0.000 3.284 36 I HA -0.349 3.817 4.170 -0.006 0.000 0.248 36 I C 0.961 177.079 176.117 0.001 0.000 0.432 36 I CA 0.777 62.085 61.300 0.012 0.000 0.968 36 I CB -1.092 36.900 38.000 -0.013 0.000 3.976 36 I HN 0.501 nan 8.210 nan 0.000 1.114 37 E N 0.815 121.022 120.200 0.012 0.000 3.125 37 E HA -0.346 4.000 4.350 -0.006 0.000 0.382 37 E C 0.264 176.832 176.600 -0.053 0.000 1.439 37 E CA 1.954 58.349 56.400 -0.008 0.000 1.240 37 E CB -1.172 28.512 29.700 -0.027 0.000 1.589 37 E HN 0.861 nan 8.360 nan 0.000 0.491 38 D N -0.654 119.686 120.400 -0.101 0.000 3.726 38 D HA -0.136 4.500 4.640 -0.006 0.000 0.232 38 D C -0.573 175.531 176.300 -0.327 0.000 1.609 38 D CA 1.119 55.002 54.000 -0.194 0.000 1.143 38 D CB -1.235 39.447 40.800 -0.197 0.000 0.732 38 D HN 0.539 nan 8.370 nan 0.000 0.907 39 S N -0.767 114.643 115.700 -0.483 0.000 2.482 39 S HA 0.720 5.186 4.470 -0.006 0.000 0.303 39 S C -1.587 172.616 174.600 -0.662 0.000 1.091 39 S CA -0.652 57.301 58.200 -0.411 0.000 1.057 39 S CB 0.348 63.422 63.200 -0.211 0.000 1.031 39 S HN 0.415 nan 8.310 nan 0.000 0.485 40 Y N 1.867 122.144 120.300 -0.038 0.000 2.512 40 Y HA 0.597 5.149 4.550 0.004 0.000 0.348 40 Y C 0.207 176.083 175.900 -0.039 0.000 0.990 40 Y CA -1.033 57.044 58.100 -0.038 0.000 1.033 40 Y CB 1.620 40.052 38.460 -0.048 0.000 1.259 40 Y HN 0.465 nan 8.280 nan 0.000 0.461 41 R N 1.901 122.468 120.500 0.112 0.000 2.534 41 R HA 0.611 4.947 4.340 -0.006 0.000 0.301 41 R C -1.208 175.115 176.300 0.038 0.000 0.961 41 R CA -1.094 55.036 56.100 0.051 0.000 0.871 41 R CB 2.383 32.695 30.300 0.020 0.000 1.170 41 R HN 0.548 nan 8.270 nan 0.000 0.446 42 K N 1.904 122.313 120.400 0.014 0.000 2.468 42 K HA 0.173 4.489 4.320 -0.006 0.000 0.252 42 K C -1.347 175.251 176.600 -0.003 0.000 0.932 42 K CA -0.632 55.653 56.287 -0.004 0.000 0.794 42 K CB 2.401 34.881 32.500 -0.032 0.000 1.241 42 K HN 0.511 nan 8.250 nan 0.000 0.428 43 Q N 3.125 122.922 119.800 -0.004 0.000 2.279 43 Q HA 0.390 4.726 4.340 -0.006 0.000 0.256 43 Q C -0.829 175.168 176.000 -0.005 0.000 0.937 43 Q CA -0.632 55.169 55.803 -0.004 0.000 0.933 43 Q CB 1.132 29.867 28.738 -0.005 0.000 1.189 43 Q HN 0.476 nan 8.270 nan 0.000 0.417 44 V N 0.468 120.375 119.914 -0.011 0.000 3.159 44 V HA 0.708 4.824 4.120 -0.006 0.000 0.308 44 V C -0.864 175.202 176.094 -0.045 0.000 1.190 44 V CA -1.017 61.275 62.300 -0.013 0.000 1.037 44 V CB 1.966 33.780 31.823 -0.014 0.000 1.060 44 V HN 0.433 nan 8.190 nan 0.000 0.437 45 V N 2.710 122.603 119.914 -0.036 0.000 2.417 45 V HA 0.613 4.729 4.120 -0.006 0.000 0.291 45 V C -0.310 175.707 176.094 -0.127 0.000 1.024 45 V CA -0.257 62.011 62.300 -0.054 0.000 0.861 45 V CB 1.154 32.974 31.823 -0.005 0.000 0.985 45 V HN 0.762 nan 8.190 nan 0.000 0.436 46 I N 3.537 123.999 120.570 -0.180 0.000 2.468 46 I HA 0.440 4.607 4.170 -0.006 0.000 0.284 46 I C -0.601 175.451 176.117 -0.109 0.000 1.038 46 I CA -0.499 60.643 61.300 -0.263 0.000 1.083 46 I CB 1.839 39.544 38.000 -0.492 0.000 1.223 46 I HN 0.575 nan 8.210 nan 0.000 0.443 47 D N 5.333 125.709 120.400 -0.040 0.000 2.716 47 D HA -0.173 4.464 4.640 -0.006 0.000 0.239 47 D C 1.121 177.417 176.300 -0.007 0.000 1.125 47 D CA 1.732 55.726 54.000 -0.011 0.000 0.681 47 D CB -0.920 39.870 40.800 -0.016 0.000 1.070 47 D HN 1.135 nan 8.370 nan 0.000 0.432 48 G N -0.195 108.603 108.800 -0.003 0.000 2.396 48 G HA2 -0.396 3.560 3.960 -0.006 0.000 0.242 48 G HA3 -0.396 3.560 3.960 -0.006 0.000 0.242 48 G C 0.228 175.124 174.900 -0.006 0.000 1.069 48 G CA 0.549 45.649 45.100 0.000 0.000 0.633 48 G HN 0.612 nan 8.290 nan 0.000 0.517 49 E N 1.736 121.929 120.200 -0.012 0.000 2.289 49 E HA 0.464 4.810 4.350 -0.006 0.000 0.278 49 E C -0.133 176.458 176.600 -0.016 0.000 1.032 49 E CA -0.033 56.364 56.400 -0.007 0.000 0.854 49 E CB 0.376 30.081 29.700 0.008 0.000 1.046 49 E HN 0.176 nan 8.360 nan 0.000 0.409 50 T N 3.827 118.376 114.554 -0.008 0.000 2.869 50 T HA 0.337 4.683 4.350 -0.006 0.000 0.295 50 T C -0.264 174.438 174.700 0.003 0.000 0.987 50 T CA -0.394 61.701 62.100 -0.009 0.000 1.109 50 T CB 0.078 68.942 68.868 -0.007 0.000 0.932 50 T HN 0.667 nan 8.240 nan 0.000 0.518 51 C N 2.565 121.869 119.300 0.008 0.000 3.320 51 C HA 0.693 5.149 4.460 -0.006 0.000 0.335 51 C C -1.465 173.544 174.990 0.031 0.000 1.430 51 C CA -1.248 57.791 59.018 0.035 0.000 1.271 51 C CB 0.572 28.400 27.740 0.147 0.000 1.609 51 C HN 0.691 nan 8.230 nan 0.000 0.457 52 L N 2.238 123.477 121.223 0.026 0.000 2.280 52 L HA 0.582 4.919 4.340 -0.006 0.000 0.287 52 L C -0.661 176.248 176.870 0.065 0.000 1.023 52 L CA -0.306 54.545 54.840 0.018 0.000 0.819 52 L CB 1.139 43.186 42.059 -0.019 0.000 1.212 52 L HN 0.765 nan 8.230 nan 0.000 0.420 53 L N 4.336 125.594 121.223 0.060 0.000 2.264 53 L HA 0.326 4.662 4.340 -0.006 0.000 0.289 53 L C -0.259 176.639 176.870 0.046 0.000 1.044 53 L CA -0.496 54.390 54.840 0.075 0.000 0.807 53 L CB 1.488 43.575 42.059 0.048 0.000 1.192 53 L HN 0.468 nan 8.230 nan 0.000 0.425 54 D N 4.953 125.382 120.400 0.049 0.000 2.427 54 D HA 0.426 5.062 4.640 -0.006 0.000 0.226 54 D C -0.594 175.728 176.300 0.036 0.000 1.076 54 D CA -0.181 53.837 54.000 0.029 0.000 0.849 54 D CB 0.882 41.686 40.800 0.007 0.000 1.052 54 D HN 0.287 nan 8.370 nan 0.000 0.515 55 I N 4.047 124.650 120.570 0.056 0.000 2.362 55 I HA 0.221 4.387 4.170 -0.006 0.000 0.289 55 I C -0.442 175.715 176.117 0.066 0.000 0.994 55 I CA -1.147 60.203 61.300 0.083 0.000 1.158 55 I CB 1.796 39.861 38.000 0.108 0.000 1.315 55 I HN 0.196 nan 8.210 nan 0.000 0.451 56 L N 6.839 128.064 121.223 0.002 0.000 2.264 56 L HA 0.409 4.746 4.340 -0.006 0.000 0.289 56 L C -0.470 176.363 176.870 -0.062 0.000 1.044 56 L CA 0.024 54.825 54.840 -0.066 0.000 0.807 56 L CB 1.062 43.037 42.059 -0.141 0.000 1.192 56 L HN 0.477 nan 8.230 nan 0.000 0.425 57 D N 3.420 123.798 120.400 -0.036 0.000 2.396 57 D HA 0.302 4.938 4.640 -0.006 0.000 0.225 57 D C -0.091 176.139 176.300 -0.116 0.000 1.121 57 D CA -0.196 53.779 54.000 -0.041 0.000 0.853 57 D CB 0.856 41.669 40.800 0.022 0.000 1.043 57 D HN 0.687 nan 8.370 nan 0.000 0.500 58 T N 0.694 115.152 114.554 -0.160 0.000 2.847 58 T HA 0.703 5.049 4.350 -0.006 0.000 0.279 58 T C 0.467 175.135 174.700 -0.054 0.000 0.984 58 T CA -0.868 61.118 62.100 -0.189 0.000 0.988 58 T CB 1.327 69.999 68.868 -0.327 0.000 1.040 58 T HN 0.418 nan 8.240 nan 0.000 0.528 59 A N 0.641 123.472 122.820 0.019 0.000 2.340 59 A HA 0.628 4.944 4.320 -0.006 0.000 0.268 59 A C 1.669 179.327 177.584 0.124 0.000 1.100 59 A CA -0.220 51.860 52.037 0.071 0.000 0.803 59 A CB -0.165 18.895 19.000 0.102 0.000 1.043 59 A HN 1.172 nan 8.150 nan 0.000 0.488 60 G N -0.043 108.827 108.800 0.118 0.000 2.476 60 G HA2 0.029 3.985 3.960 -0.006 0.000 0.218 60 G HA3 0.029 3.985 3.960 -0.006 0.000 0.218 60 G C 0.669 175.718 174.900 0.248 0.000 1.164 60 G CA 1.150 46.356 45.100 0.178 0.000 0.768 60 G HN 0.694 nan 8.290 nan 0.000 0.560 65 S N 2.276 118.004 115.700 0.046 0.000 2.393 65 S HA -0.358 4.108 4.470 -0.006 0.000 0.234 65 S C 2.127 176.726 174.600 -0.001 0.000 1.064 65 S CA 2.554 60.755 58.200 0.000 0.000 1.088 65 S CB -0.071 63.117 63.200 -0.020 0.000 0.939 65 S HN 0.850 nan 8.310 nan 0.000 0.448 66 A N 0.192 123.042 122.820 0.050 0.000 2.015 66 A HA 0.048 4.364 4.320 -0.006 0.000 0.219 66 A C 2.075 179.666 177.584 0.012 0.000 1.163 66 A CA 1.754 53.807 52.037 0.028 0.000 0.646 66 A CB -0.564 18.467 19.000 0.053 0.000 0.806 66 A HN 0.651 nan 8.150 nan 0.000 0.448 67 M N -0.323 119.314 119.600 0.060 0.000 2.193 67 M HA 0.040 4.517 4.480 -0.006 0.000 0.265 67 M C 2.008 178.246 176.300 -0.103 0.000 1.071 67 M CA 1.613 56.941 55.300 0.048 0.000 1.140 67 M CB -0.518 32.163 32.600 0.135 0.000 1.369 67 M HN 0.418 nan 8.290 nan 0.000 0.423 68 R N -0.006 120.368 120.500 -0.209 0.000 2.070 68 R HA -0.180 4.156 4.340 -0.006 0.000 0.232 68 R C 1.571 177.468 176.300 -0.671 0.000 1.138 68 R CA 2.343 58.029 56.100 -0.690 0.000 0.936 68 R CB -0.676 29.449 30.300 -0.292 0.000 0.839 68 R HN 0.338 nan 8.270 nan 0.000 0.429 69 D N 0.196 120.419 120.400 -0.295 0.000 2.158 69 D HA -0.223 4.414 4.640 -0.006 0.000 0.197 69 D C 1.884 178.095 176.300 -0.148 0.000 0.995 69 D CA 1.368 55.255 54.000 -0.189 0.000 0.846 69 D CB -0.275 40.465 40.800 -0.100 0.000 0.941 69 D HN 0.275 nan 8.370 nan 0.000 0.456 70 Q N -0.131 119.595 119.800 -0.124 0.000 2.020 70 Q HA -0.189 4.147 4.340 -0.006 0.000 0.202 70 Q C 2.213 178.239 176.000 0.043 0.000 0.982 70 Q CA 1.551 57.338 55.803 -0.027 0.000 0.838 70 Q CB -0.584 28.158 28.738 0.007 0.000 0.899 70 Q HN 0.668 nan 8.270 nan 0.000 0.423 71 Y N -1.899 118.450 120.300 0.082 0.000 2.293 71 Y HA -0.013 4.533 4.550 -0.007 0.000 0.291 71 Y C 1.923 177.936 175.900 0.187 0.000 1.137 71 Y CA 0.818 58.980 58.100 0.104 0.000 1.202 71 Y CB -0.442 38.074 38.460 0.093 0.000 0.990 71 Y HN 0.014 nan 8.280 nan 0.000 0.537 72 M N 0.518 120.222 119.600 0.173 0.000 2.159 72 M HA -0.143 4.333 4.480 -0.006 0.000 0.263 72 M C 2.422 178.902 176.300 0.300 0.000 1.063 72 M CA 2.006 57.495 55.300 0.315 0.000 1.110 72 M CB -0.248 32.351 32.600 -0.002 0.000 1.374 72 M HN 0.257 nan 8.290 nan 0.000 0.411 73 R N 0.429 121.015 120.500 0.143 0.000 2.090 73 R HA -0.095 4.241 4.340 -0.006 0.000 0.228 73 R C 2.190 178.572 176.300 0.136 0.000 1.110 73 R CA 2.053 58.221 56.100 0.113 0.000 0.973 73 R CB -0.399 29.932 30.300 0.051 0.000 0.869 73 R HN 0.465 nan 8.270 nan 0.000 0.440 74 T N -2.960 111.676 114.554 0.138 0.000 3.054 74 T HA 0.203 4.550 4.350 -0.006 0.000 0.259 74 T C 1.020 175.771 174.700 0.086 0.000 1.092 74 T CA 0.197 62.357 62.100 0.099 0.000 1.121 74 T CB -0.150 68.766 68.868 0.080 0.000 0.912 74 T HN 0.237 nan 8.240 nan 0.000 0.489 75 G N 0.626 109.497 108.800 0.118 0.000 2.398 75 G HA2 0.303 4.259 3.960 -0.006 0.000 0.246 75 G HA3 0.303 4.259 3.960 -0.006 0.000 0.246 75 G C 0.270 175.101 174.900 -0.114 0.000 1.289 75 G CA -0.436 44.604 45.100 -0.100 0.000 0.869 75 G HN 0.489 nan 8.290 nan 0.000 0.543 76 E N 0.976 121.064 120.200 -0.187 0.000 2.251 76 E HA 0.173 4.519 4.350 -0.006 0.000 0.194 76 E C 1.267 177.807 176.600 -0.100 0.000 0.964 76 E CA 0.450 56.817 56.400 -0.055 0.000 0.868 76 E CB 0.632 30.343 29.700 0.017 0.000 0.828 76 E HN 0.559 nan 8.360 nan 0.000 0.481 77 G N 0.195 108.795 108.800 -0.333 0.000 2.659 77 G HA2 0.559 4.515 3.960 -0.006 0.000 0.296 77 G HA3 0.559 4.515 3.960 -0.006 0.000 0.296 77 G C -1.498 173.067 174.900 -0.558 0.000 1.369 77 G CA -0.674 44.291 45.100 -0.225 0.000 0.937 77 G HN -0.038 nan 8.290 nan 0.000 0.485 78 F N 0.154 120.099 119.950 -0.009 0.000 2.547 78 F HA 0.508 5.031 4.527 -0.006 0.000 0.316 78 F C -0.440 175.333 175.800 -0.045 0.000 1.121 78 F CA -0.952 57.041 58.000 -0.010 0.000 0.911 78 F CB 2.501 41.506 39.000 0.008 0.000 1.179 78 F HN 0.160 nan 8.300 nan 0.000 0.443 79 L N 3.400 124.653 121.223 0.049 0.000 2.257 79 L HA 0.399 4.736 4.340 -0.006 0.000 0.290 79 L C -0.764 176.114 176.870 0.014 0.000 1.044 79 L CA -0.408 54.403 54.840 -0.047 0.000 0.810 79 L CB 0.760 42.670 42.059 -0.249 0.000 1.193 79 L HN 0.702 nan 8.230 nan 0.000 0.425 80 C N 4.693 124.026 119.300 0.055 0.000 2.203 80 C HA 0.510 4.966 4.460 -0.006 0.000 0.325 80 C C 0.303 175.356 174.990 0.105 0.000 1.156 80 C CA -1.068 57.991 59.018 0.068 0.000 1.597 80 C CB -0.002 27.810 27.740 0.121 0.000 2.148 80 C HN 0.464 nan 8.230 nan 0.000 0.472 81 V N 5.400 125.329 119.914 0.025 0.000 2.439 81 V HA 0.586 4.702 4.120 -0.006 0.000 0.282 81 V C -0.016 176.174 176.094 0.159 0.000 1.039 81 V CA -0.265 62.054 62.300 0.031 0.000 0.913 81 V CB 0.615 32.406 31.823 -0.055 0.000 0.983 81 V HN 0.743 nan 8.190 nan 0.000 0.460 82 F N 2.458 122.471 119.950 0.106 0.000 2.639 82 F HA 0.999 5.522 4.527 -0.006 0.000 0.339 82 F C -0.024 175.848 175.800 0.119 0.000 1.071 82 F CA -1.600 56.482 58.000 0.137 0.000 0.994 82 F CB 1.443 40.596 39.000 0.256 0.000 1.341 82 F HN 0.544 nan 8.300 nan 0.000 0.498 83 A N 1.268 124.197 122.820 0.181 0.000 2.330 83 A HA 0.585 4.901 4.320 -0.006 0.000 0.327 83 A C 0.689 178.378 177.584 0.174 0.000 1.155 83 A CA -0.633 51.420 52.037 0.028 0.000 0.803 83 A CB 0.439 19.482 19.000 0.072 0.000 1.208 83 A HN 1.110 nan 8.150 nan 0.000 0.477 84 I N 0.287 120.880 120.570 0.038 0.000 2.916 84 I HA -0.076 4.090 4.170 -0.006 0.000 0.267 84 I C 1.110 177.294 176.117 0.113 0.000 1.263 84 I CA 1.496 62.879 61.300 0.138 0.000 1.471 84 I CB -0.264 37.767 38.000 0.052 0.000 1.089 84 I HN 0.606 nan 8.210 nan 0.000 0.468 85 N N 1.386 120.142 118.700 0.093 0.000 2.235 85 N HA 0.014 4.750 4.740 -0.006 0.000 0.209 85 N C -0.470 175.098 175.510 0.096 0.000 1.122 85 N CA -0.178 52.917 53.050 0.075 0.000 0.845 85 N CB -0.369 38.149 38.487 0.051 0.000 1.004 85 N HN 0.549 nan 8.380 nan 0.000 0.499 86 N N -0.566 118.222 118.700 0.146 0.000 2.617 86 N HA 0.220 4.956 4.740 -0.006 0.000 0.263 86 N C -0.043 175.580 175.510 0.188 0.000 1.074 86 N CA -0.233 52.908 53.050 0.152 0.000 0.841 86 N CB 1.071 39.654 38.487 0.159 0.000 1.221 86 N HN -0.143 nan 8.380 nan 0.000 0.529 87 T N 1.203 115.840 114.554 0.138 0.000 2.788 87 T HA -0.157 4.190 4.350 -0.006 0.000 0.268 87 T C 1.744 176.543 174.700 0.165 0.000 1.044 87 T CA 1.154 63.341 62.100 0.144 0.000 1.139 87 T CB -0.072 68.851 68.868 0.093 0.000 0.867 87 T HN 0.374 nan 8.240 nan 0.000 0.454 88 K N 2.173 122.653 120.400 0.134 0.000 2.097 88 K HA -0.057 4.260 4.320 -0.006 0.000 0.205 88 K C 2.457 179.146 176.600 0.148 0.000 1.050 88 K CA 1.780 58.137 56.287 0.117 0.000 0.938 88 K CB -0.700 31.857 32.500 0.095 0.000 0.718 88 K HN 0.383 nan 8.250 nan 0.000 0.442 89 S N -0.499 115.319 115.700 0.197 0.000 2.399 89 S HA -0.149 4.317 4.470 -0.006 0.000 0.231 89 S C 2.004 176.766 174.600 0.271 0.000 1.022 89 S CA 0.942 59.292 58.200 0.249 0.000 0.983 89 S CB -0.730 62.639 63.200 0.281 0.000 0.803 89 S HN 0.372 nan 8.310 nan 0.000 0.480 90 F N 2.538 122.507 119.950 0.031 0.000 2.234 90 F HA 0.192 4.715 4.527 -0.007 0.000 0.296 90 F C 2.181 177.899 175.800 -0.136 0.000 1.089 90 F CA 1.253 59.091 58.000 -0.269 0.000 1.343 90 F CB -0.420 38.289 39.000 -0.485 0.000 1.040 90 F HN 0.214 nan 8.300 nan 0.000 0.498 91 E N -0.236 119.908 120.200 -0.093 0.000 2.268 91 E HA -0.189 4.157 4.350 -0.006 0.000 0.195 91 E C 1.391 177.952 176.600 -0.065 0.000 0.995 91 E CA 1.141 57.455 56.400 -0.143 0.000 0.836 91 E CB -0.175 29.508 29.700 -0.030 0.000 0.763 91 E HN 0.407 nan 8.360 nan 0.000 0.491 92 D N 0.429 120.853 120.400 0.040 0.000 2.317 92 D HA -0.068 4.568 4.640 -0.006 0.000 0.211 92 D C 1.724 178.156 176.300 0.219 0.000 0.966 92 D CA 0.308 54.389 54.000 0.134 0.000 0.876 92 D CB 0.059 41.017 40.800 0.263 0.000 0.927 92 D HN 0.106 nan 8.370 nan 0.000 0.519 93 I N 0.792 121.446 120.570 0.140 0.000 2.194 93 I HA -0.294 3.872 4.170 -0.006 0.000 0.246 93 I C 2.275 178.488 176.117 0.160 0.000 1.093 93 I CA 1.341 62.746 61.300 0.175 0.000 1.355 93 I CB -1.082 36.915 38.000 -0.005 0.000 1.046 93 I HN 0.202 nan 8.210 nan 0.000 0.413 94 H N 0.836 119.910 119.070 0.006 0.000 2.353 94 H HA -0.205 4.347 4.556 -0.006 0.000 0.298 94 H C 2.219 177.526 175.328 -0.035 0.000 1.103 94 H CA 1.859 57.922 56.048 0.024 0.000 1.293 94 H CB 0.199 29.954 29.762 -0.011 0.000 1.372 94 H HN 0.196 nan 8.280 nan 0.000 0.501 95 Q N -0.367 119.458 119.800 0.042 0.000 2.123 95 Q HA -0.125 4.211 4.340 -0.006 0.000 0.199 95 Q C 2.039 177.898 176.000 -0.234 0.000 0.966 95 Q CA 1.380 57.118 55.803 -0.108 0.000 0.845 95 Q CB -0.371 28.277 28.738 -0.150 0.000 0.907 95 Q HN 0.624 nan 8.270 nan 0.000 0.439 96 Y N 0.519 120.776 120.300 -0.072 0.000 2.145 96 Y HA -0.164 4.382 4.550 -0.007 0.000 0.286 96 Y C 2.588 178.378 175.900 -0.184 0.000 1.145 96 Y CA 1.529 59.581 58.100 -0.081 0.000 1.148 96 Y CB -0.284 38.168 38.460 -0.014 0.000 0.981 96 Y HN 0.069 nan 8.280 nan 0.000 0.507 97 R N 0.534 120.978 120.500 -0.094 0.000 2.081 97 R HA -0.181 4.155 4.340 -0.006 0.000 0.235 97 R C 2.019 178.102 176.300 -0.362 0.000 1.131 97 R CA 1.589 57.509 56.100 -0.299 0.000 0.960 97 R CB -0.165 29.822 30.300 -0.522 0.000 0.856 97 R HN 0.261 nan 8.270 nan 0.000 0.436 98 E N 0.650 120.606 120.200 -0.406 0.000 2.085 98 E HA -0.242 4.105 4.350 -0.006 0.000 0.194 98 E C 1.882 178.341 176.600 -0.236 0.000 0.994 98 E CA 1.347 57.539 56.400 -0.346 0.000 0.801 98 E CB -0.124 29.353 29.700 -0.371 0.000 0.743 98 E HN 0.281 nan 8.360 nan 0.000 0.453 99 Q N 0.485 120.159 119.800 -0.210 0.000 2.119 99 Q HA -0.040 4.296 4.340 -0.006 0.000 0.201 99 Q C 2.142 178.028 176.000 -0.190 0.000 0.972 99 Q CA 1.041 56.742 55.803 -0.171 0.000 0.847 99 Q CB -0.267 28.381 28.738 -0.151 0.000 0.903 99 Q HN 0.322 nan 8.270 nan 0.000 0.433 100 I N 0.191 120.610 120.570 -0.252 0.000 2.252 100 I HA -0.254 3.912 4.170 -0.006 0.000 0.245 100 I C 2.393 178.340 176.117 -0.282 0.000 1.102 100 I CA 1.381 62.460 61.300 -0.367 0.000 1.385 100 I CB -0.400 37.217 38.000 -0.639 0.000 1.064 100 I HN 0.235 nan 8.210 nan 0.000 0.414 101 K N 1.494 121.744 120.400 -0.249 0.000 2.097 101 K HA -0.179 4.137 4.320 -0.006 0.000 0.206 101 K C 2.255 178.778 176.600 -0.128 0.000 1.049 101 K CA 1.411 57.589 56.287 -0.180 0.000 0.933 101 K CB -0.047 32.341 32.500 -0.187 0.000 0.717 101 K HN 0.228 nan 8.250 nan 0.000 0.442 102 R N 0.539 120.961 120.500 -0.130 0.000 2.115 102 R HA -0.077 4.259 4.340 -0.006 0.000 0.230 102 R C 2.388 178.642 176.300 -0.078 0.000 1.111 102 R CA 1.410 57.454 56.100 -0.093 0.000 0.976 102 R CB -0.223 30.022 30.300 -0.092 0.000 0.870 102 R HN 0.270 nan 8.270 nan 0.000 0.445 103 V N -1.051 118.807 119.914 -0.092 0.000 2.488 103 V HA -0.037 4.079 4.120 -0.006 0.000 0.246 103 V C 1.578 177.648 176.094 -0.041 0.000 1.046 103 V CA 1.219 63.479 62.300 -0.067 0.000 1.053 103 V CB -0.225 31.551 31.823 -0.079 0.000 0.679 103 V HN 0.070 nan 8.190 nan 0.000 0.458 104 K N -0.409 119.961 120.400 -0.050 0.000 2.418 104 K HA 0.038 4.354 4.320 -0.006 0.000 0.195 104 K C 0.203 176.802 176.600 -0.002 0.000 1.035 104 K CA 0.668 56.950 56.287 -0.009 0.000 1.003 104 K CB -0.362 32.134 32.500 -0.006 0.000 0.793 104 K HN 0.546 nan 8.250 nan 0.000 0.494 105 D N 0.986 121.373 120.400 -0.021 0.000 2.699 105 D HA -0.132 4.504 4.640 -0.006 0.000 0.239 105 D C -0.743 175.558 176.300 0.002 0.000 1.136 105 D CA 0.911 54.904 54.000 -0.012 0.000 0.668 105 D CB -1.358 39.441 40.800 -0.001 0.000 1.060 105 D HN 0.135 nan 8.370 nan 0.000 0.429 106 S N -0.260 115.436 115.700 -0.008 0.000 2.562 106 S HA 0.370 4.837 4.470 -0.006 0.000 0.274 106 S C -0.378 174.215 174.600 -0.012 0.000 1.160 106 S CA -0.569 57.639 58.200 0.014 0.000 0.933 106 S CB 1.262 64.498 63.200 0.060 0.000 1.100 106 S HN 0.078 nan 8.310 nan 0.000 0.468 107 D N 1.768 122.169 120.400 0.002 0.000 2.336 107 D HA 0.219 4.855 4.640 -0.006 0.000 0.228 107 D C 0.275 176.586 176.300 0.018 0.000 1.120 107 D CA -0.091 53.901 54.000 -0.014 0.000 0.839 107 D CB 0.322 41.119 40.800 -0.005 0.000 0.932 107 D HN 0.334 nan 8.370 nan 0.000 0.509 108 D N 0.219 120.654 120.400 0.058 0.000 2.571 108 D HA 0.062 4.698 4.640 -0.006 0.000 0.239 108 D C -0.385 175.954 176.300 0.066 0.000 1.267 108 D CA -0.316 53.762 54.000 0.131 0.000 0.823 108 D CB 0.712 41.661 40.800 0.250 0.000 1.056 108 D HN -0.069 nan 8.370 nan 0.000 0.494 109 V N 2.474 122.371 119.914 -0.028 0.000 2.599 109 V HA 0.137 4.253 4.120 -0.006 0.000 0.300 109 V C -1.889 174.149 176.094 -0.094 0.000 1.034 109 V CA -0.898 61.346 62.300 -0.093 0.000 1.115 109 V CB 0.579 32.374 31.823 -0.047 0.000 0.934 109 V HN 0.119 nan 8.190 nan 0.000 0.485 110 P HA 0.275 nan 4.420 nan 0.000 0.266 110 P C -0.403 176.942 177.300 0.075 0.000 1.215 110 P CA 0.512 63.572 63.100 -0.066 0.000 0.763 110 P CB 0.288 31.926 31.700 -0.103 0.000 0.806 111 M N 1.894 121.535 119.600 0.068 0.000 2.520 111 M HA 0.415 4.891 4.480 -0.006 0.000 0.280 111 M C -1.429 174.920 176.300 0.083 0.000 1.232 111 M CA -0.927 54.436 55.300 0.105 0.000 0.892 111 M CB 2.766 35.421 32.600 0.093 0.000 1.728 111 M HN -0.135 nan 8.290 nan 0.000 0.475 112 V N 2.244 122.204 119.914 0.078 0.000 2.686 112 V HA 0.450 4.566 4.120 -0.006 0.000 0.306 112 V C -1.113 175.053 176.094 0.119 0.000 1.065 112 V CA -0.797 61.548 62.300 0.076 0.000 0.894 112 V CB 2.143 33.967 31.823 0.001 0.000 1.004 112 V HN 0.707 nan 8.190 nan 0.000 0.424 113 L N 6.076 127.431 121.223 0.220 0.000 2.313 113 L HA 0.588 4.924 4.340 -0.006 0.000 0.282 113 L C -0.410 176.662 176.870 0.337 0.000 1.092 113 L CA 0.494 55.544 54.840 0.351 0.000 0.831 113 L CB 1.191 43.538 42.059 0.480 0.000 1.159 113 L HN 0.482 nan 8.230 nan 0.000 0.442 114 V N 4.956 125.006 119.914 0.227 0.000 2.409 114 V HA 0.610 4.726 4.120 -0.006 0.000 0.291 114 V C 0.557 176.513 176.094 -0.231 0.000 1.020 114 V CA -0.427 61.857 62.300 -0.027 0.000 0.848 114 V CB 1.360 33.105 31.823 -0.129 0.000 0.990 114 V HN 0.899 nan 8.190 nan 0.000 0.430 115 G N 3.072 111.637 108.800 -0.393 0.000 2.428 115 G HA2 0.427 4.383 3.960 -0.006 0.000 0.320 115 G HA3 0.427 4.383 3.960 -0.006 0.000 0.320 115 G C -0.440 174.161 174.900 -0.498 0.000 1.098 115 G CA -0.342 44.205 45.100 -0.922 0.000 0.984 115 G HN 0.599 nan 8.290 nan 0.000 0.444 116 N N 1.191 119.628 118.700 -0.439 0.000 2.478 116 N HA 0.321 5.058 4.740 -0.006 0.000 0.275 116 N C 0.682 176.107 175.510 -0.142 0.000 1.221 116 N CA -0.563 52.358 53.050 -0.215 0.000 0.979 116 N CB 0.602 39.009 38.487 -0.133 0.000 1.202 116 N HN 0.498 nan 8.380 nan 0.000 0.564 117 K N -0.606 119.744 120.400 -0.084 0.000 3.192 117 K HA -0.184 4.132 4.320 -0.006 0.000 0.278 117 K C 0.815 177.376 176.600 -0.064 0.000 1.164 117 K CA 0.786 57.039 56.287 -0.056 0.000 0.816 117 K CB -2.613 29.876 32.500 -0.018 0.000 1.256 117 K HN 0.701 nan 8.250 nan 0.000 0.497 118 C N -0.537 118.713 119.300 -0.083 0.000 2.466 118 C HA -0.036 4.420 4.460 -0.006 0.000 0.283 118 C C 1.987 176.941 174.990 -0.061 0.000 1.472 118 C CA 0.628 59.605 59.018 -0.068 0.000 1.765 118 C CB -0.595 27.097 27.740 -0.081 0.000 1.724 118 C HN 0.568 nan 8.230 nan 0.000 0.560 119 D N 1.055 121.411 120.400 -0.073 0.000 2.348 119 D HA -0.029 4.607 4.640 -0.006 0.000 0.216 119 D C 0.805 177.071 176.300 -0.055 0.000 0.970 119 D CA 0.400 54.355 54.000 -0.074 0.000 0.889 119 D CB -0.166 40.569 40.800 -0.107 0.000 0.912 119 D HN 0.543 nan 8.370 nan 0.000 0.524 120 L N 0.425 121.622 121.223 -0.043 0.000 2.418 120 L HA 0.303 4.639 4.340 -0.006 0.000 0.265 120 L C 1.667 178.527 176.870 -0.017 0.000 1.143 120 L CA -0.438 54.386 54.840 -0.026 0.000 0.809 120 L CB 1.450 43.502 42.059 -0.013 0.000 1.124 120 L HN -0.080 nan 8.230 nan 0.000 0.456 121 A N 2.278 125.092 122.820 -0.011 0.000 1.903 121 A HA 0.122 4.438 4.320 -0.006 0.000 0.213 121 A C 1.433 179.017 177.584 -0.001 0.000 1.185 121 A CA 0.926 52.959 52.037 -0.007 0.000 0.628 121 A CB -0.331 18.665 19.000 -0.007 0.000 0.830 121 A HN 0.735 nan 8.150 nan 0.000 0.446 122 A N 0.759 123.581 122.820 0.004 0.000 3.026 122 A HA 0.350 4.667 4.320 -0.006 0.000 0.272 122 A C 0.621 178.213 177.584 0.014 0.000 1.782 122 A CA -0.332 51.711 52.037 0.010 0.000 1.451 122 A CB -0.851 18.158 19.000 0.015 0.000 1.081 122 A HN 0.465 nan 8.150 nan 0.000 0.611 123 R N 1.046 121.552 120.500 0.010 0.000 2.389 123 R HA 0.249 4.585 4.340 -0.006 0.000 0.295 123 R C 0.979 177.285 176.300 0.010 0.000 1.075 123 R CA 0.834 56.941 56.100 0.012 0.000 1.005 123 R CB 0.537 30.840 30.300 0.006 0.000 0.987 123 R HN 0.555 nan 8.270 nan 0.000 0.452 124 T N -0.441 114.123 114.554 0.015 0.000 2.959 124 T HA 0.151 4.498 4.350 -0.006 0.000 0.254 124 T C 0.178 174.858 174.700 -0.034 0.000 1.003 124 T CA -0.171 61.931 62.100 0.004 0.000 0.950 124 T CB 0.523 69.406 68.868 0.025 0.000 1.090 124 T HN 0.215 nan 8.240 nan 0.000 0.503 125 V N 2.680 122.564 119.914 -0.050 0.000 2.334 125 V HA 0.429 4.545 4.120 -0.006 0.000 0.281 125 V C 0.053 176.062 176.094 -0.141 0.000 1.016 125 V CA -1.283 60.904 62.300 -0.188 0.000 0.832 125 V CB 1.192 32.824 31.823 -0.318 0.000 0.999 125 V HN 0.502 nan 8.190 nan 0.000 0.439 126 E N 3.049 123.155 120.200 -0.156 0.000 2.404 126 E HA 0.099 4.446 4.350 -0.006 0.000 0.261 126 E C 0.984 177.522 176.600 -0.103 0.000 1.074 126 E CA -0.021 56.322 56.400 -0.094 0.000 0.917 126 E CB 1.053 30.707 29.700 -0.076 0.000 0.965 126 E HN 0.619 nan 8.360 nan 0.000 0.433 127 S N 3.145 118.837 115.700 -0.013 0.000 2.383 127 S HA -0.170 4.296 4.470 -0.006 0.000 0.229 127 S C 1.712 176.282 174.600 -0.050 0.000 1.030 127 S CA 1.009 59.236 58.200 0.046 0.000 1.002 127 S CB -0.128 63.148 63.200 0.126 0.000 0.829 127 S HN 0.509 nan 8.310 nan 0.000 0.467 128 R N 0.799 121.268 120.500 -0.051 0.000 2.092 128 R HA -0.106 4.231 4.340 -0.006 0.000 0.231 128 R C 2.324 178.566 176.300 -0.096 0.000 1.119 128 R CA 1.415 57.482 56.100 -0.054 0.000 0.970 128 R CB -0.216 30.063 30.300 -0.034 0.000 0.864 128 R HN 0.512 nan 8.270 nan 0.000 0.440 129 Q N -0.492 119.227 119.800 -0.135 0.000 2.096 129 Q HA -0.130 4.206 4.340 -0.006 0.000 0.204 129 Q C 2.052 177.981 176.000 -0.118 0.000 0.982 129 Q CA 1.953 57.679 55.803 -0.129 0.000 0.850 129 Q CB -0.160 28.450 28.738 -0.215 0.000 0.901 129 Q HN 0.351 nan 8.270 nan 0.000 0.422 130 A N 0.761 123.378 122.820 -0.337 0.000 1.929 130 A HA -0.178 4.138 4.320 -0.006 0.000 0.216 130 A C 1.981 179.280 177.584 -0.475 0.000 1.176 130 A CA 1.046 52.832 52.037 -0.419 0.000 0.628 130 A CB -0.284 18.218 19.000 -0.830 0.000 0.816 130 A HN 0.315 nan 8.150 nan 0.000 0.444 131 Q N -0.172 119.398 119.800 -0.382 0.000 2.124 131 Q HA -0.189 4.147 4.340 -0.006 0.000 0.202 131 Q C 1.350 177.301 176.000 -0.082 0.000 0.977 131 Q CA 1.492 57.214 55.803 -0.137 0.000 0.850 131 Q CB -0.218 28.515 28.738 -0.009 0.000 0.901 131 Q HN 0.572 nan 8.270 nan 0.000 0.429 132 D N 0.599 120.946 120.400 -0.089 0.000 2.117 132 D HA -0.149 4.488 4.640 -0.006 0.000 0.197 132 D C 1.808 178.028 176.300 -0.135 0.000 0.987 132 D CA 0.743 54.695 54.000 -0.080 0.000 0.829 132 D CB -0.183 40.579 40.800 -0.062 0.000 0.961 132 D HN 0.092 nan 8.370 nan 0.000 0.460 133 L N 0.888 122.016 121.223 -0.158 0.000 2.017 133 L HA -0.066 4.271 4.340 -0.006 0.000 0.208 133 L C 2.127 178.736 176.870 -0.434 0.000 1.073 133 L CA 1.747 56.386 54.840 -0.335 0.000 0.745 133 L CB -0.824 41.069 42.059 -0.277 0.000 0.894 133 L HN -0.018 nan 8.230 nan 0.000 0.432 134 A N -0.449 122.269 122.820 -0.170 0.000 1.902 134 A HA -0.264 4.052 4.320 -0.006 0.000 0.217 134 A C 2.545 180.126 177.584 -0.005 0.000 1.181 134 A CA 1.850 53.885 52.037 -0.005 0.000 0.623 134 A CB -0.694 18.384 19.000 0.131 0.000 0.818 134 A HN 0.504 nan 8.150 nan 0.000 0.443 135 R N 0.337 120.818 120.500 -0.031 0.000 2.105 135 R HA -0.150 4.186 4.340 -0.006 0.000 0.239 135 R C 2.390 178.674 176.300 -0.026 0.000 1.135 135 R CA 2.002 58.098 56.100 -0.007 0.000 0.967 135 R CB -0.324 29.970 30.300 -0.010 0.000 0.861 135 R HN 0.640 nan 8.270 nan 0.000 0.442 136 S N -0.727 114.899 115.700 -0.123 0.000 2.442 136 S HA -0.130 4.337 4.470 -0.006 0.000 0.236 136 S C 1.255 175.859 174.600 0.006 0.000 1.007 136 S CA 0.682 58.809 58.200 -0.123 0.000 0.965 136 S CB -0.200 62.857 63.200 -0.238 0.000 0.773 136 S HN 0.444 nan 8.310 nan 0.000 0.504 137 Y N 1.449 121.761 120.300 0.019 0.000 2.462 137 Y HA 0.430 4.976 4.550 -0.006 0.000 0.261 137 Y C 1.914 177.831 175.900 0.028 0.000 1.146 137 Y CA -1.043 57.067 58.100 0.017 0.000 1.283 137 Y CB -0.634 37.834 38.460 0.014 0.000 1.090 137 Y HN 0.383 nan 8.280 nan 0.000 0.526 138 G N 1.753 110.655 108.800 0.170 0.000 2.246 138 G HA2 -0.267 3.689 3.960 -0.006 0.000 0.273 138 G HA3 -0.267 3.689 3.960 -0.006 0.000 0.273 138 G C 0.104 175.082 174.900 0.130 0.000 1.055 138 G CA 0.574 45.748 45.100 0.123 0.000 0.851 138 G HN 0.503 nan 8.290 nan 0.000 0.500 139 I N -3.640 117.023 120.570 0.154 0.000 3.042 139 I HA 0.873 5.039 4.170 -0.006 0.000 0.310 139 I C -2.546 173.659 176.117 0.146 0.000 1.117 139 I CA -3.401 57.986 61.300 0.144 0.000 1.003 139 I CB 1.952 40.052 38.000 0.167 0.000 1.228 139 I HN -0.110 nan 8.210 nan 0.000 0.443 140 P HA 0.199 nan 4.420 nan 0.000 0.274 140 P C -1.767 175.658 177.300 0.208 0.000 1.231 140 P CA 0.189 63.369 63.100 0.133 0.000 0.790 140 P CB 0.240 31.988 31.700 0.080 0.000 0.951 141 Y N 2.133 122.474 120.300 0.069 0.000 2.376 141 Y HA 0.663 5.209 4.550 -0.007 0.000 0.340 141 Y C -1.179 174.749 175.900 0.045 0.000 0.965 141 Y CA -0.961 57.189 58.100 0.083 0.000 1.078 141 Y CB 0.981 39.508 38.460 0.111 0.000 1.193 141 Y HN 0.202 nan 8.280 nan 0.000 0.452 142 I N 5.523 125.729 120.570 -0.606 0.000 2.569 142 I HA 0.312 4.478 4.170 -0.006 0.000 0.290 142 I C -0.906 174.768 176.117 -0.738 0.000 1.088 142 I CA -0.818 60.139 61.300 -0.572 0.000 1.047 142 I CB 2.266 40.107 38.000 -0.264 0.000 1.237 142 I HN 0.571 nan 8.210 nan 0.000 0.421 143 E N 3.913 123.755 120.200 -0.598 0.000 2.249 143 E HA 0.506 4.852 4.350 -0.006 0.000 0.280 143 E C -0.639 175.812 176.600 -0.248 0.000 1.016 143 E CA -0.438 55.721 56.400 -0.403 0.000 0.830 143 E CB 1.902 31.450 29.700 -0.254 0.000 1.081 143 E HN 0.657 nan 8.360 nan 0.000 0.395 144 T N -1.012 113.417 114.554 -0.209 0.000 2.901 144 T HA 0.542 4.888 4.350 -0.006 0.000 0.293 144 T C -0.522 174.108 174.700 -0.116 0.000 1.084 144 T CA -0.948 61.065 62.100 -0.146 0.000 1.008 144 T CB 1.796 70.587 68.868 -0.128 0.000 1.170 144 T HN 0.225 nan 8.240 nan 0.000 0.509 145 S N -0.098 115.548 115.700 -0.091 0.000 2.779 145 S HA 0.583 5.050 4.470 -0.006 0.000 0.293 145 S C 1.211 175.774 174.600 -0.062 0.000 1.150 145 S CA -0.179 57.968 58.200 -0.089 0.000 1.057 145 S CB 0.618 63.749 63.200 -0.115 0.000 1.021 145 S HN 1.161 nan 8.310 nan 0.000 0.485 146 A N 5.013 127.832 122.820 -0.003 0.000 1.978 146 A HA -0.075 4.241 4.320 -0.006 0.000 0.220 146 A C 2.009 179.594 177.584 0.002 0.000 1.170 146 A CA 1.807 53.910 52.037 0.110 0.000 0.636 146 A CB -0.438 18.730 19.000 0.282 0.000 0.810 146 A HN 0.822 nan 8.150 nan 0.000 0.448 147 K N -0.683 119.489 120.400 -0.380 0.000 2.007 147 K HA -0.118 4.198 4.320 -0.006 0.000 0.206 147 K C 1.986 178.329 176.600 -0.429 0.000 1.047 147 K CA 1.863 57.568 56.287 -0.970 0.000 0.937 147 K CB -0.190 31.728 32.500 -0.971 0.000 0.718 147 K HN 0.592 nan 8.250 nan 0.000 0.438 148 T N -2.724 111.682 114.554 -0.247 0.000 3.060 148 T HA 0.165 4.511 4.350 -0.006 0.000 0.249 148 T C 0.911 175.559 174.700 -0.087 0.000 1.079 148 T CA 0.262 62.275 62.100 -0.144 0.000 1.013 148 T CB 0.218 69.013 68.868 -0.121 0.000 0.975 148 T HN 0.441 nan 8.240 nan 0.000 0.518 149 R N -0.015 120.441 120.500 -0.073 0.000 3.728 149 R HA -0.175 4.162 4.340 -0.006 0.000 0.478 149 R C 0.118 176.384 176.300 -0.058 0.000 0.932 149 R CA 0.815 56.889 56.100 -0.043 0.000 1.317 149 R CB -1.945 28.337 30.300 -0.032 0.000 1.987 149 R HN 0.687 nan 8.270 nan 0.000 0.509 150 Q N 0.200 119.958 119.800 -0.070 0.000 2.308 150 Q HA 0.101 4.437 4.340 -0.006 0.000 0.313 150 Q C 1.124 177.075 176.000 -0.082 0.000 1.075 150 Q CA 1.692 57.450 55.803 -0.075 0.000 0.995 150 Q CB 0.169 28.860 28.738 -0.079 0.000 1.107 150 Q HN 0.496 nan 8.270 nan 0.000 0.380 151 G N 2.531 111.279 108.800 -0.087 0.000 2.196 151 G HA2 -0.315 3.641 3.960 -0.006 0.000 0.268 151 G HA3 -0.315 3.641 3.960 -0.006 0.000 0.268 151 G C 0.625 175.473 174.900 -0.086 0.000 0.975 151 G CA 0.410 45.450 45.100 -0.099 0.000 0.648 151 G HN 0.564 nan 8.290 nan 0.000 0.538 152 V N 0.248 120.127 119.914 -0.059 0.000 2.307 152 V HA -0.141 3.976 4.120 -0.006 0.000 0.245 152 V C 2.574 178.683 176.094 0.024 0.000 1.045 152 V CA 2.798 65.106 62.300 0.013 0.000 1.024 152 V CB -0.463 31.383 31.823 0.039 0.000 0.651 152 V HN 0.612 nan 8.190 nan 0.000 0.449 153 E N -0.276 119.837 120.200 -0.145 0.000 2.110 153 E HA -0.253 4.093 4.350 -0.006 0.000 0.193 153 E C 2.008 178.384 176.600 -0.373 0.000 0.988 153 E CA 1.318 57.464 56.400 -0.423 0.000 0.804 153 E CB -0.202 29.132 29.700 -0.610 0.000 0.745 153 E HN 0.550 nan 8.360 nan 0.000 0.458 154 D N 0.527 120.812 120.400 -0.192 0.000 2.117 154 D HA -0.134 4.503 4.640 -0.006 0.000 0.197 154 D C 1.882 178.163 176.300 -0.032 0.000 0.987 154 D CA 1.436 55.381 54.000 -0.092 0.000 0.829 154 D CB -0.067 40.684 40.800 -0.082 0.000 0.961 154 D HN 0.135 nan 8.370 nan 0.000 0.460 155 A N -0.487 122.297 122.820 -0.059 0.000 1.858 155 A HA -0.122 4.194 4.320 -0.006 0.000 0.216 155 A C 2.278 179.810 177.584 -0.086 0.000 1.190 155 A CA 1.195 53.165 52.037 -0.111 0.000 0.617 155 A CB -1.195 17.680 19.000 -0.209 0.000 0.827 155 A HN 0.284 nan 8.150 nan 0.000 0.443 156 F N -1.637 118.316 119.950 0.005 0.000 2.134 156 F HA -0.143 4.380 4.527 -0.007 0.000 0.299 156 F C 2.301 178.219 175.800 0.197 0.000 1.097 156 F CA 1.454 59.505 58.000 0.085 0.000 1.264 156 F CB -0.545 38.520 39.000 0.109 0.000 1.001 156 F HN 0.252 nan 8.300 nan 0.000 0.479 157 Y N 0.138 120.505 120.300 0.111 0.000 2.242 157 Y HA -0.152 4.393 4.550 -0.008 0.000 0.291 157 Y C 2.667 178.551 175.900 -0.028 0.000 1.137 157 Y CA 1.136 59.248 58.100 0.019 0.000 1.181 157 Y CB -1.749 36.717 38.460 0.011 0.000 0.989 157 Y HN -0.012 nan 8.280 nan 0.000 0.527 158 T N 0.726 115.365 114.554 0.142 0.000 2.759 158 T HA -0.179 4.168 4.350 -0.006 0.000 0.269 158 T C 2.038 176.745 174.700 0.011 0.000 1.042 158 T CA 1.323 63.453 62.100 0.050 0.000 1.140 158 T CB -0.592 68.290 68.868 0.023 0.000 0.864 158 T HN 0.168 nan 8.240 nan 0.000 0.455 159 L N 1.392 122.618 121.223 0.005 0.000 2.056 159 L HA 0.016 4.352 4.340 -0.006 0.000 0.207 159 L C 2.407 179.231 176.870 -0.076 0.000 1.078 159 L CA 1.412 56.236 54.840 -0.028 0.000 0.749 159 L CB -0.830 41.203 42.059 -0.043 0.000 0.901 159 L HN 0.072 nan 8.230 nan 0.000 0.433 160 V N 0.313 120.150 119.914 -0.128 0.000 2.287 160 V HA -0.315 3.802 4.120 -0.006 0.000 0.248 160 V C 2.726 178.633 176.094 -0.311 0.000 1.053 160 V CA 2.250 64.328 62.300 -0.369 0.000 1.027 160 V CB -0.759 30.753 31.823 -0.518 0.000 0.646 160 V HN 0.482 nan 8.190 nan 0.000 0.447 161 R N -0.097 120.305 120.500 -0.163 0.000 2.081 161 R HA -0.144 4.192 4.340 -0.006 0.000 0.235 161 R C 2.243 178.521 176.300 -0.036 0.000 1.131 161 R CA 1.364 57.412 56.100 -0.086 0.000 0.960 161 R CB -0.400 29.880 30.300 -0.032 0.000 0.856 161 R HN 0.504 nan 8.270 nan 0.000 0.436 162 E N 0.823 121.008 120.200 -0.024 0.000 2.204 162 E HA -0.150 4.196 4.350 -0.006 0.000 0.195 162 E C 2.015 178.627 176.600 0.020 0.000 0.990 162 E CA 0.971 57.377 56.400 0.012 0.000 0.821 162 E CB -0.084 29.624 29.700 0.012 0.000 0.750 162 E HN 0.436 nan 8.360 nan 0.000 0.477 163 I N 0.495 121.055 120.570 -0.016 0.000 2.286 163 I HA -0.223 3.943 4.170 -0.006 0.000 0.245 163 I C 2.445 178.635 176.117 0.122 0.000 1.104 163 I CA 0.860 62.184 61.300 0.039 0.000 1.397 163 I CB -0.083 37.942 38.000 0.041 0.000 1.072 163 I HN -0.022 nan 8.210 nan 0.000 0.417 164 R N 0.486 121.030 120.500 0.073 0.000 2.073 164 R HA -0.156 4.180 4.340 -0.006 0.000 0.234 164 R C 2.081 178.444 176.300 0.104 0.000 1.134 164 R CA 1.194 57.358 56.100 0.108 0.000 0.952 164 R CB -0.323 30.012 30.300 0.057 0.000 0.850 164 R HN 0.418 nan 8.270 nan 0.000 0.433 165 Q N -0.198 119.654 119.800 0.087 0.000 2.515 165 Q HA -0.058 4.278 4.340 -0.006 0.000 0.212 165 Q C 0.207 176.288 176.000 0.135 0.000 0.970 165 Q CA 0.064 55.919 55.803 0.088 0.000 0.941 165 Q CB -0.035 28.744 28.738 0.068 0.000 0.998 165 Q HN 0.319 nan 8.270 nan 0.000 0.518 166 H N 0.000 119.096 119.070 0.044 0.000 2.539 166 H HA 0.000 4.553 4.556 -0.006 0.000 0.296 166 H CA 0.000 56.076 56.048 0.047 0.000 1.023 166 H CB 0.000 29.797 29.762 0.058 0.000 1.292 166 H HN 0.000 nan 8.280 nan 0.000 0.496