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 2qam_1_I DATA FIRST_RESID 1 DATA SEQUENCE AKKVQAYVKL QVAAGMANPS PPVGPALGQQ GVNIMEFCKA FNAKTDSIEK DATA SEQUENCE GLPIPVVITV YADRSFTFVT KTPPAAVLLK KAAGIKSGSG KPNKDKVGKI DATA SEQUENCE SRAQLQEIAQ TKAADMTGAD IEAMTRSIEG TARSMGLVVE D 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.604 177.584 0.034 0.000 1.274 1 A CA 0.000 52.057 52.037 0.034 0.000 0.836 1 A CB 0.000 19.017 19.000 0.028 0.000 0.831 2 K N -0.392 120.035 120.400 0.045 0.000 1.956 2 K HA 0.440 4.760 4.320 -0.000 0.000 0.245 2 K C -0.644 175.991 176.600 0.059 0.000 1.015 2 K CA -0.787 55.526 56.287 0.045 0.000 0.864 2 K CB 0.883 33.407 32.500 0.040 0.000 1.570 2 K HN 0.136 nan 8.250 nan 0.000 0.577 3 K N 2.460 122.896 120.400 0.061 0.000 2.294 3 K HA 0.063 4.383 4.320 -0.000 0.000 0.288 3 K C -0.539 176.122 176.600 0.101 0.000 1.072 3 K CA -0.050 56.277 56.287 0.068 0.000 0.960 3 K CB 0.268 32.805 32.500 0.062 0.000 1.043 3 K HN 0.357 nan 8.250 nan 0.000 0.455 4 V N 5.244 125.220 119.914 0.103 0.000 2.450 4 V HA -0.017 4.103 4.120 -0.000 0.000 0.281 4 V C -0.105 176.055 176.094 0.109 0.000 1.019 4 V CA 0.428 62.816 62.300 0.146 0.000 1.062 4 V CB 0.822 32.691 31.823 0.076 0.000 0.979 4 V HN 0.924 nan 8.190 nan 0.000 0.477 5 Q N 5.412 125.326 119.800 0.190 0.000 2.333 5 Q HA 0.731 5.071 4.340 -0.000 0.000 0.266 5 Q C -0.087 175.943 176.000 0.050 0.000 1.053 5 Q CA -0.556 55.325 55.803 0.130 0.000 0.890 5 Q CB 1.931 30.774 28.738 0.176 0.000 1.337 5 Q HN 0.920 nan 8.270 nan 0.000 0.474 6 A N 2.372 125.197 122.820 0.009 0.000 2.496 6 A HA 0.317 4.637 4.320 -0.000 0.000 0.278 6 A C -1.210 176.370 177.584 -0.007 0.000 1.137 6 A CA 0.316 52.313 52.037 -0.066 0.000 0.805 6 A CB -0.990 17.990 19.000 -0.032 0.000 1.077 6 A HN 0.552 nan 8.150 nan 0.000 0.513 7 Y N -0.057 120.198 120.300 -0.075 0.000 2.638 7 Y HA 0.641 5.191 4.550 -0.000 0.000 0.335 7 Y C -0.760 175.073 175.900 -0.111 0.000 1.155 7 Y CA -1.667 56.369 58.100 -0.107 0.000 1.046 7 Y CB 0.786 39.192 38.460 -0.090 0.000 1.303 7 Y HN 0.852 nan 8.280 nan 0.000 0.460 8 V N 0.358 120.370 119.914 0.164 0.000 2.680 8 V HA 0.814 4.934 4.120 -0.000 0.000 0.309 8 V C -0.981 175.170 176.094 0.095 0.000 1.052 8 V CA -1.158 61.169 62.300 0.044 0.000 0.908 8 V CB 1.465 33.221 31.823 -0.113 0.000 1.001 8 V HN 1.030 nan 8.190 nan 0.000 0.431 9 K N 4.630 125.077 120.400 0.079 0.000 2.259 9 K HA 0.928 5.248 4.320 -0.000 0.000 0.252 9 K C -1.383 175.204 176.600 -0.021 0.000 0.936 9 K CA -0.854 55.462 56.287 0.048 0.000 0.810 9 K CB 2.105 34.676 32.500 0.119 0.000 1.143 9 K HN 0.919 nan 8.250 nan 0.000 0.427 10 L N -1.668 119.529 121.223 -0.043 0.000 2.724 10 L HA 0.306 4.646 4.340 -0.000 0.000 0.258 10 L C -1.552 175.290 176.870 -0.047 0.000 0.967 10 L CA -0.930 53.877 54.840 -0.055 0.000 0.891 10 L CB 1.670 43.671 42.059 -0.097 0.000 1.456 10 L HN 0.793 nan 8.230 nan 0.000 0.416 11 Q N 1.491 121.272 119.800 -0.032 0.000 2.400 11 Q HA 0.742 5.082 4.340 -0.000 0.000 0.255 11 Q C -0.693 175.289 176.000 -0.029 0.000 1.008 11 Q CA -0.837 54.959 55.803 -0.011 0.000 0.841 11 Q CB 1.959 30.706 28.738 0.015 0.000 1.220 11 Q HN 0.775 nan 8.270 nan 0.000 0.474 12 V N -0.197 119.678 119.914 -0.067 0.000 2.769 12 V HA 0.906 5.026 4.120 -0.000 0.000 0.312 12 V C 0.466 176.603 176.094 0.072 0.000 1.058 12 V CA -0.799 61.459 62.300 -0.070 0.000 0.952 12 V CB 1.121 32.791 31.823 -0.256 0.000 1.019 12 V HN 0.924 nan 8.190 nan 0.000 0.445 13 A N 2.565 125.436 122.820 0.086 0.000 2.567 13 A HA 0.548 4.868 4.320 -0.000 0.000 0.236 13 A C 1.630 179.357 177.584 0.239 0.000 1.088 13 A CA 0.634 52.746 52.037 0.125 0.000 0.776 13 A CB -0.389 18.657 19.000 0.078 0.000 1.033 13 A HN 2.044 nan 8.150 nan 0.000 0.513 14 A N 1.352 124.262 122.820 0.150 0.000 1.830 14 A HA 0.256 4.576 4.320 -0.000 0.000 0.214 14 A C 1.623 179.234 177.584 0.045 0.000 1.218 14 A CA 1.703 53.794 52.037 0.090 0.000 0.628 14 A CB -1.221 17.793 19.000 0.022 0.000 0.860 14 A HN 1.910 nan 8.150 nan 0.000 0.454 15 G N -0.681 108.129 108.800 0.017 0.000 3.444 15 G HA2 0.519 4.479 3.960 -0.000 0.000 0.315 15 G HA3 0.519 4.479 3.960 -0.000 0.000 0.315 15 G C -0.510 174.409 174.900 0.031 0.000 1.079 15 G CA 0.072 45.169 45.100 -0.004 0.000 1.500 15 G HN 0.559 nan 8.290 nan 0.000 0.518 16 M N 1.355 120.999 119.600 0.074 0.000 2.439 16 M HA 0.519 4.999 4.480 -0.000 0.000 0.281 16 M C -1.820 174.519 176.300 0.065 0.000 1.011 16 M CA -0.243 55.090 55.300 0.055 0.000 0.869 16 M CB 1.209 33.832 32.600 0.039 0.000 1.922 16 M HN 0.816 nan 8.290 nan 0.000 0.530 17 A N 3.100 125.938 122.820 0.030 0.000 2.483 17 A HA 0.766 5.086 4.320 -0.000 0.000 0.294 17 A C -0.082 177.503 177.584 0.001 0.000 1.077 17 A CA 0.356 52.394 52.037 0.002 0.000 0.633 17 A CB 1.257 20.235 19.000 -0.038 0.000 1.318 17 A HN 1.573 nan 8.150 nan 0.000 0.455 18 N N -2.089 116.612 118.700 0.001 0.000 2.940 18 N HA -0.105 4.635 4.740 -0.000 0.000 0.188 18 N C -2.254 173.258 175.510 0.004 0.000 1.042 18 N CA 1.298 54.355 53.050 0.010 0.000 1.014 18 N CB -1.486 37.010 38.487 0.014 0.000 0.981 18 N HN 0.704 nan 8.380 nan 0.000 0.565 19 P HA 0.105 nan 4.420 nan 0.000 0.268 19 P C 0.655 177.950 177.300 -0.009 0.000 1.204 19 P CA 0.296 63.394 63.100 -0.003 0.000 0.768 19 P CB 1.591 33.289 31.700 -0.004 0.000 0.842 20 S N 3.875 119.570 115.700 -0.009 0.000 2.351 20 S HA -0.091 4.379 4.470 -0.000 0.000 0.220 20 S C -0.746 173.843 174.600 -0.019 0.000 1.035 20 S CA 1.849 60.041 58.200 -0.013 0.000 1.031 20 S CB -1.662 61.532 63.200 -0.010 0.000 0.928 20 S HN 0.367 nan 8.310 nan 0.000 0.433 21 P HA -0.040 nan 4.420 nan 0.000 0.213 21 P C -1.415 175.871 177.300 -0.023 0.000 1.170 21 P CA 1.912 65.002 63.100 -0.018 0.000 0.902 21 P CB -0.984 30.708 31.700 -0.013 0.000 0.789 22 P HA -0.125 nan 4.420 nan 0.000 0.211 22 P C 1.366 178.642 177.300 -0.039 0.000 1.179 22 P CA 1.463 64.547 63.100 -0.027 0.000 0.910 22 P CB -0.526 31.162 31.700 -0.021 0.000 0.785 23 V N -5.308 114.582 119.914 -0.039 0.000 6.292 23 V HA 0.670 4.790 4.120 -0.000 0.000 0.171 23 V C 1.663 177.726 176.094 -0.052 0.000 1.422 23 V CA 0.251 62.519 62.300 -0.053 0.000 1.121 23 V CB -0.978 30.822 31.823 -0.037 0.000 2.044 23 V HN 0.397 nan 8.190 nan 0.000 0.328 24 G N 0.715 109.488 108.800 -0.045 0.000 2.704 24 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.344 24 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.344 24 G C -0.620 174.246 174.900 -0.057 0.000 1.200 24 G CA 1.223 46.299 45.100 -0.041 0.000 0.962 24 G HN 0.667 nan 8.290 nan 0.000 0.552 25 P HA -0.066 nan 4.420 nan 0.000 0.217 25 P C 2.212 179.474 177.300 -0.063 0.000 1.148 25 P CA 3.151 66.223 63.100 -0.047 0.000 0.834 25 P CB -0.403 31.276 31.700 -0.035 0.000 0.783 26 A N 0.245 123.022 122.820 -0.072 0.000 1.852 26 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 26 A C 2.082 179.597 177.584 -0.115 0.000 1.215 26 A CA 2.470 54.454 52.037 -0.088 0.000 0.641 26 A CB -1.778 17.165 19.000 -0.095 0.000 0.838 26 A HN 0.326 nan 8.150 nan 0.000 0.450 27 L N -2.943 118.186 121.223 -0.158 0.000 2.529 27 L HA 0.354 4.694 4.340 -0.000 0.000 0.223 27 L C 2.111 178.880 176.870 -0.168 0.000 1.113 27 L CA 0.944 55.659 54.840 -0.208 0.000 0.861 27 L CB -0.851 40.996 42.059 -0.353 0.000 1.012 27 L HN 0.274 nan 8.230 nan 0.000 0.461 28 G N 0.258 108.985 108.800 -0.122 0.000 2.450 28 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.220 28 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.220 28 G C 1.496 176.360 174.900 -0.061 0.000 1.130 28 G CA 0.452 45.503 45.100 -0.080 0.000 0.760 28 G HN 0.386 nan 8.290 nan 0.000 0.557 29 Q N 0.171 119.933 119.800 -0.064 0.000 2.124 29 Q HA -0.075 4.265 4.340 -0.000 0.000 0.202 29 Q C 2.573 178.544 176.000 -0.048 0.000 0.977 29 Q CA 0.892 56.666 55.803 -0.049 0.000 0.850 29 Q CB -0.406 28.301 28.738 -0.051 0.000 0.901 29 Q HN 0.458 nan 8.270 nan 0.000 0.429 30 Q N -0.611 119.149 119.800 -0.068 0.000 2.364 30 Q HA -0.035 4.305 4.340 -0.000 0.000 0.207 30 Q C 0.859 176.839 176.000 -0.034 0.000 0.970 30 Q CA 1.200 56.966 55.803 -0.061 0.000 0.888 30 Q CB 0.107 28.789 28.738 -0.094 0.000 0.951 30 Q HN 0.628 nan 8.270 nan 0.000 0.469 31 G N -0.026 108.756 108.800 -0.031 0.000 2.135 31 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.183 31 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.183 31 G C 0.076 174.994 174.900 0.030 0.000 1.004 31 G CA 0.105 45.208 45.100 0.005 0.000 0.677 31 G HN 0.164 nan 8.290 nan 0.000 0.512 32 V N 0.865 120.762 119.914 -0.029 0.000 2.924 32 V HA 0.261 4.381 4.120 -0.000 0.000 0.305 32 V C 0.693 176.824 176.094 0.063 0.000 1.073 32 V CA -0.534 61.738 62.300 -0.046 0.000 1.098 32 V CB 1.238 32.837 31.823 -0.372 0.000 1.000 32 V HN 0.368 nan 8.190 nan 0.000 0.484 33 N N 3.831 122.717 118.700 0.310 0.000 2.868 33 N HA 0.200 4.940 4.740 -0.000 0.000 0.252 33 N C 1.022 176.689 175.510 0.261 0.000 1.130 33 N CA -0.336 52.903 53.050 0.314 0.000 1.026 33 N CB 1.012 39.733 38.487 0.390 0.000 1.335 33 N HN 0.490 nan 8.380 nan 0.000 0.516 34 I N 1.058 121.690 120.570 0.104 0.000 2.113 34 I HA -0.332 3.838 4.170 -0.000 0.000 0.242 34 I C 2.451 178.657 176.117 0.149 0.000 1.064 34 I CA 1.385 62.739 61.300 0.091 0.000 1.320 34 I CB -0.634 37.390 38.000 0.039 0.000 1.028 34 I HN 0.472 nan 8.210 nan 0.000 0.406 35 M N 0.771 120.446 119.600 0.125 0.000 2.082 35 M HA -0.268 4.212 4.480 -0.000 0.000 0.258 35 M C 2.236 178.623 176.300 0.145 0.000 1.069 35 M CA 2.023 57.388 55.300 0.109 0.000 1.102 35 M CB -0.842 31.809 32.600 0.085 0.000 1.336 35 M HN 0.370 nan 8.290 nan 0.000 0.404 36 E N -1.015 119.315 120.200 0.215 0.000 2.051 36 E HA -0.237 4.113 4.350 -0.000 0.000 0.192 36 E C 1.993 178.796 176.600 0.337 0.000 0.991 36 E CA 1.421 57.969 56.400 0.246 0.000 0.799 36 E CB -0.390 29.453 29.700 0.238 0.000 0.748 36 E HN 0.470 nan 8.360 nan 0.000 0.449 37 F N 1.944 122.079 119.950 0.309 0.000 2.075 37 F HA -0.251 4.276 4.527 -0.000 0.000 0.297 37 F C 2.646 178.461 175.800 0.026 0.000 1.113 37 F CA 1.632 59.706 58.000 0.123 0.000 1.218 37 F CB -0.955 37.913 39.000 -0.221 0.000 0.984 37 F HN 0.391 nan 8.300 nan 0.000 0.472 38 C N 0.596 119.856 119.300 -0.068 0.000 2.398 38 C HA -0.229 4.231 4.460 -0.000 0.000 0.276 38 C C 2.693 177.631 174.990 -0.088 0.000 1.222 38 C CA 1.592 60.528 59.018 -0.136 0.000 1.746 38 C CB -1.758 25.976 27.740 -0.011 0.000 2.039 38 C HN 0.614 nan 8.230 nan 0.000 0.470 39 K N 1.464 121.857 120.400 -0.011 0.000 2.116 39 K HA 0.102 4.422 4.320 -0.000 0.000 0.203 39 K C 2.334 178.947 176.600 0.021 0.000 1.052 39 K CA 1.195 57.489 56.287 0.011 0.000 0.952 39 K CB -0.352 32.171 32.500 0.038 0.000 0.729 39 K HN 0.559 nan 8.250 nan 0.000 0.446 40 A N 0.774 123.628 122.820 0.057 0.000 1.898 40 A HA -0.118 4.202 4.320 -0.000 0.000 0.216 40 A C 1.931 179.626 177.584 0.185 0.000 1.181 40 A CA 1.041 53.184 52.037 0.175 0.000 0.620 40 A CB -0.716 18.497 19.000 0.356 0.000 0.819 40 A HN 0.468 nan 8.150 nan 0.000 0.442 41 F N 1.787 121.556 119.950 -0.302 0.000 2.031 41 F HA -0.195 4.332 4.527 -0.000 0.000 0.295 41 F C 2.037 177.767 175.800 -0.117 0.000 1.133 41 F CA 2.130 59.928 58.000 -0.337 0.000 1.188 41 F CB -0.487 37.885 39.000 -1.047 0.000 0.974 41 F HN 0.217 nan 8.300 nan 0.000 0.473 42 N N 1.049 119.622 118.700 -0.211 0.000 2.247 42 N HA -0.228 4.512 4.740 -0.000 0.000 0.189 42 N C 1.927 177.322 175.510 -0.192 0.000 1.009 42 N CA 1.279 54.191 53.050 -0.229 0.000 0.872 42 N CB -0.812 37.637 38.487 -0.063 0.000 0.980 42 N HN 0.477 nan 8.380 nan 0.000 0.436 43 A N 1.421 124.173 122.820 -0.112 0.000 1.841 43 A HA -0.195 4.125 4.320 -0.000 0.000 0.216 43 A C 2.209 179.738 177.584 -0.091 0.000 1.199 43 A CA 1.835 53.834 52.037 -0.063 0.000 0.621 43 A CB -0.544 18.456 19.000 -0.000 0.000 0.835 43 A HN 0.303 nan 8.150 nan 0.000 0.445 44 K N -1.335 119.004 120.400 -0.102 0.000 2.305 44 K HA -0.035 4.285 4.320 -0.000 0.000 0.199 44 K C 1.769 178.260 176.600 -0.181 0.000 1.047 44 K CA 1.237 57.459 56.287 -0.109 0.000 0.976 44 K CB -0.131 32.326 32.500 -0.071 0.000 0.765 44 K HN 0.472 nan 8.250 nan 0.000 0.474 45 T N 1.666 116.015 114.554 -0.341 0.000 2.833 45 T HA -0.115 4.235 4.350 -0.000 0.000 0.269 45 T C 1.027 175.598 174.700 -0.216 0.000 1.054 45 T CA 1.363 63.221 62.100 -0.402 0.000 1.135 45 T CB -0.203 68.181 68.868 -0.807 0.000 0.869 45 T HN 0.301 nan 8.240 nan 0.000 0.466 46 D N 0.906 121.203 120.400 -0.171 0.000 2.117 46 D HA -0.081 4.559 4.640 -0.000 0.000 0.197 46 D C 2.373 178.628 176.300 -0.075 0.000 0.987 46 D CA 1.123 55.062 54.000 -0.101 0.000 0.829 46 D CB -0.336 40.417 40.800 -0.078 0.000 0.961 46 D HN 0.329 nan 8.370 nan 0.000 0.460 47 S N 0.128 115.782 115.700 -0.076 0.000 2.345 47 S HA -0.093 4.377 4.470 -0.000 0.000 0.220 47 S C 2.232 176.802 174.600 -0.051 0.000 1.031 47 S CA 0.525 58.692 58.200 -0.055 0.000 0.996 47 S CB -0.252 62.918 63.200 -0.051 0.000 0.882 47 S HN 0.146 nan 8.310 nan 0.000 0.445 48 I N 1.441 121.973 120.570 -0.065 0.000 2.091 48 I HA -0.137 4.033 4.170 -0.000 0.000 0.239 48 I C 0.577 176.671 176.117 -0.038 0.000 1.061 48 I CA 1.459 62.729 61.300 -0.050 0.000 1.317 48 I CB -0.251 37.714 38.000 -0.059 0.000 1.031 48 I HN 0.575 nan 8.210 nan 0.000 0.401 49 E N 0.081 120.253 120.200 -0.047 0.000 2.935 49 E HA 0.289 4.639 4.350 -0.000 0.000 0.321 49 E C -1.426 175.155 176.600 -0.032 0.000 1.070 49 E CA -0.777 55.605 56.400 -0.029 0.000 0.882 49 E CB 0.803 30.495 29.700 -0.012 0.000 1.224 49 E HN 0.047 nan 8.360 nan 0.000 0.445 50 K N 0.553 120.938 120.400 -0.024 0.000 2.156 50 K HA 0.662 4.982 4.320 -0.000 0.000 0.250 50 K C 0.733 177.332 176.600 -0.002 0.000 0.955 50 K CA -0.205 56.071 56.287 -0.018 0.000 0.855 50 K CB 1.683 34.170 32.500 -0.022 0.000 1.101 50 K HN 0.893 nan 8.250 nan 0.000 0.434 51 G N 0.806 109.610 108.800 0.008 0.000 2.225 51 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.254 51 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.254 51 G C -0.463 174.450 174.900 0.022 0.000 0.988 51 G CA -0.220 44.889 45.100 0.014 0.000 0.625 51 G HN 0.313 nan 8.290 nan 0.000 0.527 52 L N 1.643 122.882 121.223 0.027 0.000 2.319 52 L HA 0.548 4.888 4.340 -0.000 0.000 0.281 52 L C -2.256 174.650 176.870 0.059 0.000 1.005 52 L CA -2.014 52.848 54.840 0.036 0.000 0.828 52 L CB 1.743 43.819 42.059 0.029 0.000 1.227 52 L HN -0.188 nan 8.230 nan 0.000 0.415 53 P HA 0.156 nan 4.420 nan 0.000 0.261 53 P C -0.680 176.680 177.300 0.100 0.000 1.203 53 P CA 0.461 63.610 63.100 0.082 0.000 0.767 53 P CB 0.229 31.961 31.700 0.054 0.000 0.785 54 I N 6.702 127.371 120.570 0.164 0.000 2.362 54 I HA 0.304 4.474 4.170 -0.000 0.000 0.289 54 I C -2.064 174.167 176.117 0.190 0.000 0.994 54 I CA -2.837 58.574 61.300 0.185 0.000 1.158 54 I CB 2.257 40.398 38.000 0.235 0.000 1.315 54 I HN 0.122 nan 8.210 nan 0.000 0.451 55 P HA 0.113 nan 4.420 nan 0.000 0.282 55 P C -0.770 176.604 177.300 0.124 0.000 1.262 55 P CA -0.030 63.121 63.100 0.086 0.000 0.773 55 P CB 2.130 33.866 31.700 0.059 0.000 0.879 56 V N 4.828 124.803 119.914 0.100 0.000 2.769 56 V HA 0.361 4.481 4.120 -0.000 0.000 0.312 56 V C -0.696 175.439 176.094 0.069 0.000 1.061 56 V CA -0.943 61.459 62.300 0.171 0.000 0.931 56 V CB 2.545 34.557 31.823 0.314 0.000 1.010 56 V HN 0.209 nan 8.190 nan 0.000 0.433 57 V N 7.654 127.609 119.914 0.067 0.000 2.294 57 V HA 0.421 4.541 4.120 -0.000 0.000 0.272 57 V C -0.151 175.910 176.094 -0.055 0.000 1.027 57 V CA -0.417 61.845 62.300 -0.064 0.000 0.823 57 V CB 0.853 32.543 31.823 -0.222 0.000 1.030 57 V HN 0.679 nan 8.190 nan 0.000 0.457 58 I N 4.223 124.720 120.570 -0.122 0.000 2.396 58 I HA 0.248 4.418 4.170 -0.000 0.000 0.289 58 I C 0.845 176.903 176.117 -0.097 0.000 1.056 58 I CA 0.836 62.022 61.300 -0.190 0.000 1.365 58 I CB 1.173 38.809 38.000 -0.607 0.000 1.407 58 I HN 0.483 nan 8.210 nan 0.000 0.509 59 T N 6.157 120.677 114.554 -0.058 0.000 2.821 59 T HA 0.454 4.804 4.350 -0.000 0.000 0.307 59 T C -0.035 174.487 174.700 -0.296 0.000 1.034 59 T CA -0.483 61.553 62.100 -0.107 0.000 0.953 59 T CB 0.628 69.411 68.868 -0.142 0.000 0.968 59 T HN 0.174 nan 8.240 nan 0.000 0.462 60 V N 4.338 124.125 119.914 -0.211 0.000 2.686 60 V HA 0.447 4.567 4.120 -0.000 0.000 0.295 60 V C -0.508 175.418 176.094 -0.279 0.000 1.057 60 V CA -0.670 61.511 62.300 -0.199 0.000 1.012 60 V CB 0.505 32.297 31.823 -0.051 0.000 1.006 60 V HN 0.699 nan 8.190 nan 0.000 0.477 61 Y N 1.262 121.634 120.300 0.119 0.000 2.618 61 Y HA 0.599 5.149 4.550 -0.000 0.000 0.326 61 Y C 1.398 177.335 175.900 0.060 0.000 1.168 61 Y CA -0.376 57.772 58.100 0.079 0.000 1.269 61 Y CB 0.787 39.286 38.460 0.065 0.000 1.388 61 Y HN 0.550 nan 8.280 nan 0.000 0.528 62 A N -0.319 122.643 122.820 0.236 0.000 2.019 62 A HA -0.122 4.198 4.320 -0.000 0.000 0.219 62 A C 1.071 178.725 177.584 0.117 0.000 1.164 62 A CA 1.727 53.842 52.037 0.130 0.000 0.644 62 A CB -0.695 18.360 19.000 0.093 0.000 0.805 62 A HN 0.782 nan 8.150 nan 0.000 0.449 63 D N 0.045 120.532 120.400 0.146 0.000 2.346 63 D HA 0.071 4.711 4.640 -0.000 0.000 0.248 63 D C 0.716 177.094 176.300 0.130 0.000 1.173 63 D CA 0.695 54.761 54.000 0.110 0.000 0.878 63 D CB -0.205 40.647 40.800 0.088 0.000 0.919 63 D HN 0.577 nan 8.370 nan 0.000 0.513 64 R N -0.945 119.640 120.500 0.140 0.000 3.973 64 R HA -0.243 4.097 4.340 -0.000 0.000 0.322 64 R C 0.267 176.683 176.300 0.193 0.000 1.238 64 R CA 1.033 57.215 56.100 0.137 0.000 0.937 64 R CB -3.011 27.348 30.300 0.099 0.000 1.340 64 R HN 0.139 nan 8.270 nan 0.000 0.552 65 S N -0.642 115.187 115.700 0.215 0.000 2.652 65 S HA 0.790 5.260 4.470 -0.000 0.000 0.267 65 S C -0.018 174.730 174.600 0.247 0.000 1.201 65 S CA -0.071 58.234 58.200 0.174 0.000 0.996 65 S CB 0.367 63.676 63.200 0.181 0.000 1.054 65 S HN 0.756 nan 8.310 nan 0.000 0.561 66 F N -1.667 118.371 119.950 0.147 0.000 2.807 66 F HA 0.678 5.205 4.527 -0.000 0.000 0.316 66 F C -0.678 175.217 175.800 0.157 0.000 1.162 66 F CA -0.794 57.179 58.000 -0.044 0.000 0.910 66 F CB 1.215 40.155 39.000 -0.099 0.000 1.314 66 F HN 0.573 nan 8.300 nan 0.000 0.454 67 T N 0.871 115.667 114.554 0.402 0.000 2.865 67 T HA 0.868 5.218 4.350 -0.000 0.000 0.294 67 T C -2.082 172.956 174.700 0.563 0.000 1.119 67 T CA -0.571 61.801 62.100 0.454 0.000 1.007 67 T CB 1.528 70.554 68.868 0.263 0.000 1.225 67 T HN 1.287 nan 8.240 nan 0.000 0.515 68 F N -0.030 120.046 119.950 0.209 0.000 2.650 68 F HA 0.729 5.256 4.527 0.000 0.000 0.310 68 F C -1.851 174.038 175.800 0.148 0.000 1.112 68 F CA -1.323 56.776 58.000 0.164 0.000 0.986 68 F CB 0.534 39.715 39.000 0.302 0.000 1.285 68 F HN 0.316 nan 8.300 nan 0.000 0.440 69 V N 1.920 121.908 119.914 0.123 0.000 2.370 69 V HA 0.495 4.615 4.120 -0.000 0.000 0.283 69 V C -0.198 175.982 176.094 0.144 0.000 1.023 69 V CA -0.507 61.816 62.300 0.038 0.000 0.857 69 V CB 1.594 33.415 31.823 -0.002 0.000 0.985 69 V HN 0.917 nan 8.190 nan 0.000 0.443 70 T N 6.325 120.962 114.554 0.138 0.000 2.727 70 T HA 0.346 4.696 4.350 -0.000 0.000 0.298 70 T C 0.214 174.980 174.700 0.109 0.000 0.942 70 T CA -0.316 61.904 62.100 0.200 0.000 0.997 70 T CB 0.408 69.393 68.868 0.196 0.000 0.917 70 T HN 0.576 nan 8.240 nan 0.000 0.487 71 K N 1.440 121.906 120.400 0.110 0.000 2.632 71 K HA 0.534 4.854 4.320 -0.000 0.000 0.267 71 K C 0.965 177.606 176.600 0.069 0.000 1.028 71 K CA -0.896 55.432 56.287 0.068 0.000 1.045 71 K CB 0.405 32.937 32.500 0.054 0.000 1.400 71 K HN 0.613 nan 8.250 nan 0.000 0.522 72 T N 0.032 114.615 114.554 0.049 0.000 2.899 72 T HA 0.282 4.632 4.350 -0.000 0.000 0.284 72 T C -2.335 172.395 174.700 0.051 0.000 1.004 72 T CA -1.781 60.346 62.100 0.044 0.000 1.043 72 T CB 0.971 69.858 68.868 0.030 0.000 1.013 72 T HN 0.270 nan 8.240 nan 0.000 0.518 73 P HA 0.245 nan 4.420 nan 0.000 0.269 73 P C -2.618 174.704 177.300 0.038 0.000 1.209 73 P CA -1.279 61.851 63.100 0.049 0.000 0.776 73 P CB -0.765 30.962 31.700 0.044 0.000 0.876 74 P HA -0.095 nan 4.420 nan 0.000 0.269 74 P C 0.827 178.140 177.300 0.023 0.000 1.205 74 P CA 0.485 63.602 63.100 0.028 0.000 0.780 74 P CB 0.099 31.814 31.700 0.026 0.000 0.858 75 A N 2.416 125.248 122.820 0.019 0.000 1.968 75 A HA -0.049 4.271 4.320 -0.000 0.000 0.217 75 A C 2.069 179.662 177.584 0.014 0.000 1.169 75 A CA 1.799 53.846 52.037 0.016 0.000 0.638 75 A CB -1.453 17.555 19.000 0.014 0.000 0.812 75 A HN 0.548 nan 8.150 nan 0.000 0.446 76 A N 0.120 122.949 122.820 0.014 0.000 1.898 76 A HA 0.014 4.334 4.320 -0.000 0.000 0.216 76 A C 2.322 179.914 177.584 0.013 0.000 1.181 76 A CA 2.042 54.087 52.037 0.013 0.000 0.620 76 A CB -1.189 17.818 19.000 0.012 0.000 0.819 76 A HN 1.092 nan 8.150 nan 0.000 0.442 77 V N -1.827 118.097 119.914 0.016 0.000 2.427 77 V HA -0.162 3.958 4.120 -0.000 0.000 0.248 77 V C 2.260 178.364 176.094 0.016 0.000 1.051 77 V CA 1.856 64.166 62.300 0.017 0.000 1.048 77 V CB -1.025 30.811 31.823 0.022 0.000 0.666 77 V HN 0.432 nan 8.190 nan 0.000 0.456 78 L N -0.550 120.683 121.223 0.017 0.000 2.141 78 L HA -0.052 4.288 4.340 -0.000 0.000 0.209 78 L C 2.673 179.550 176.870 0.012 0.000 1.094 78 L CA 1.448 56.297 54.840 0.015 0.000 0.763 78 L CB -0.431 41.637 42.059 0.015 0.000 0.908 78 L HN 0.321 nan 8.230 nan 0.000 0.437 79 L N -0.630 120.600 121.223 0.011 0.000 2.156 79 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 79 L C 2.553 179.428 176.870 0.008 0.000 1.095 79 L CA 1.016 55.861 54.840 0.009 0.000 0.770 79 L CB -0.322 41.742 42.059 0.009 0.000 0.914 79 L HN 0.209 nan 8.230 nan 0.000 0.439 80 K N 0.862 121.268 120.400 0.009 0.000 2.025 80 K HA -0.199 4.121 4.320 -0.000 0.000 0.207 80 K C 2.137 178.742 176.600 0.008 0.000 1.049 80 K CA 1.745 58.037 56.287 0.009 0.000 0.933 80 K CB -0.060 32.446 32.500 0.009 0.000 0.714 80 K HN 0.365 nan 8.250 nan 0.000 0.438 81 K N 0.615 121.021 120.400 0.009 0.000 2.062 81 K HA 0.017 4.337 4.320 -0.000 0.000 0.205 81 K C 2.172 178.777 176.600 0.007 0.000 1.051 81 K CA 1.285 57.577 56.287 0.009 0.000 0.941 81 K CB -0.252 32.254 32.500 0.010 0.000 0.719 81 K HN 0.010 nan 8.250 nan 0.000 0.440 82 A N 1.559 124.384 122.820 0.007 0.000 1.933 82 A HA 0.012 4.332 4.320 -0.000 0.000 0.218 82 A C 2.444 180.032 177.584 0.006 0.000 1.175 82 A CA 1.678 53.719 52.037 0.006 0.000 0.628 82 A CB -0.814 18.190 19.000 0.007 0.000 0.814 82 A HN 0.498 nan 8.150 nan 0.000 0.444 83 A N -2.081 120.742 122.820 0.006 0.000 2.123 83 A HA 0.386 4.706 4.320 -0.000 0.000 0.214 83 A C 1.955 179.541 177.584 0.005 0.000 1.152 83 A CA 1.344 53.384 52.037 0.005 0.000 0.728 83 A CB -0.824 18.179 19.000 0.005 0.000 0.814 83 A HN 1.901 nan 8.150 nan 0.000 0.464 84 G N -0.520 108.284 108.800 0.005 0.000 2.143 84 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.249 84 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.249 84 G C 0.278 175.180 174.900 0.005 0.000 0.981 84 G CA 0.421 45.524 45.100 0.005 0.000 0.665 84 G HN 1.289 nan 8.290 nan 0.000 0.528 85 I N -3.525 117.048 120.570 0.005 0.000 2.918 85 I HA 0.742 4.912 4.170 -0.000 0.000 0.316 85 I C 1.151 177.271 176.117 0.006 0.000 1.001 85 I CA -1.222 60.081 61.300 0.005 0.000 1.142 85 I CB 1.105 39.108 38.000 0.005 0.000 1.356 85 I HN -0.106 nan 8.210 nan 0.000 0.524 86 K N 1.257 121.660 120.400 0.005 0.000 2.214 86 K HA 0.249 4.569 4.320 -0.000 0.000 0.201 86 K C 0.384 176.987 176.600 0.006 0.000 1.049 86 K CA 0.457 56.747 56.287 0.006 0.000 0.978 86 K CB 0.293 32.796 32.500 0.005 0.000 0.842 86 K HN 0.689 nan 8.250 nan 0.000 0.474 87 S N -0.644 115.059 115.700 0.005 0.000 2.745 87 S HA 0.502 4.972 4.470 -0.000 0.000 0.306 87 S C 0.142 174.745 174.600 0.004 0.000 1.137 87 S CA -0.873 57.330 58.200 0.005 0.000 0.900 87 S CB 1.685 64.887 63.200 0.004 0.000 1.176 87 S HN 0.321 nan 8.310 nan 0.000 0.520 88 G N 0.492 109.294 108.800 0.004 0.000 2.486 88 G HA2 0.284 4.244 3.960 -0.000 0.000 0.272 88 G HA3 0.284 4.244 3.960 -0.000 0.000 0.272 88 G C 1.018 175.919 174.900 0.003 0.000 1.426 88 G CA 0.333 45.436 45.100 0.004 0.000 1.058 88 G HN 0.590 nan 8.290 nan 0.000 0.531 89 S N -1.957 113.745 115.700 0.003 0.000 2.439 89 S HA 0.218 4.688 4.470 -0.000 0.000 0.224 89 S C 2.085 176.686 174.600 0.002 0.000 1.029 89 S CA 1.440 59.641 58.200 0.003 0.000 0.946 89 S CB -0.573 62.628 63.200 0.003 0.000 0.797 89 S HN 2.108 nan 8.310 nan 0.000 0.504 90 G N 1.721 110.522 108.800 0.002 0.000 2.417 90 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.233 90 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.233 90 G C 0.322 175.222 174.900 0.001 0.000 1.103 90 G CA 0.564 45.664 45.100 0.001 0.000 0.647 90 G HN 0.819 nan 8.290 nan 0.000 0.512 91 K N 0.258 120.659 120.400 0.001 0.000 3.146 91 K HA 0.553 4.873 4.320 -0.000 0.000 0.168 91 K C -3.035 173.566 176.600 0.002 0.000 1.075 91 K CA -1.794 54.494 56.287 0.001 0.000 0.843 91 K CB 2.029 34.530 32.500 0.001 0.000 1.002 91 K HN 0.182 nan 8.250 nan 0.000 0.597 92 P HA -0.129 nan 4.420 nan 0.000 0.265 92 P C -0.224 177.077 177.300 0.002 0.000 1.167 92 P CA 0.852 63.953 63.100 0.002 0.000 0.760 92 P CB 0.270 31.971 31.700 0.002 0.000 0.783 93 N N -0.269 118.432 118.700 0.002 0.000 2.624 93 N HA -0.320 4.420 4.740 -0.000 0.000 0.222 93 N C 1.060 176.571 175.510 0.002 0.000 0.908 93 N CA 1.864 54.916 53.050 0.002 0.000 1.919 93 N CB -1.024 37.465 38.487 0.002 0.000 0.893 93 N HN 0.485 nan 8.380 nan 0.000 0.549 94 K N 0.287 120.688 120.400 0.002 0.000 2.001 94 K HA -0.066 4.254 4.320 -0.000 0.000 0.208 94 K C 0.289 176.890 176.600 0.001 0.000 1.048 94 K CA 1.373 57.660 56.287 0.001 0.000 0.932 94 K CB -0.083 32.418 32.500 0.001 0.000 0.715 94 K HN 0.222 nan 8.250 nan 0.000 0.437 95 D N 0.437 120.838 120.400 0.002 0.000 2.629 95 D HA 0.177 4.817 4.640 -0.000 0.000 0.250 95 D C -1.562 174.739 176.300 0.002 0.000 1.126 95 D CA -0.690 53.310 54.000 0.002 0.000 0.852 95 D CB 1.115 41.915 40.800 0.001 0.000 1.335 95 D HN -0.287 nan 8.370 nan 0.000 0.518 96 K N 2.611 123.013 120.400 0.002 0.000 2.276 96 K HA 0.276 4.596 4.320 -0.000 0.000 0.285 96 K C 0.769 177.370 176.600 0.002 0.000 1.062 96 K CA -0.460 55.828 56.287 0.002 0.000 0.918 96 K CB 1.602 34.103 32.500 0.002 0.000 1.055 96 K HN 0.211 nan 8.250 nan 0.000 0.477 97 V N 1.157 121.073 119.914 0.003 0.000 2.725 97 V HA 0.179 4.299 4.120 -0.000 0.000 0.247 97 V C 0.975 177.071 176.094 0.003 0.000 1.058 97 V CA 1.325 63.627 62.300 0.003 0.000 1.080 97 V CB 0.003 31.828 31.823 0.003 0.000 0.713 97 V HN 0.877 nan 8.190 nan 0.000 0.465 98 G N -0.043 108.759 108.800 0.003 0.000 2.663 98 G HA2 0.633 4.593 3.960 -0.000 0.000 0.299 98 G HA3 0.633 4.593 3.960 -0.000 0.000 0.299 98 G C -1.541 173.361 174.900 0.003 0.000 1.372 98 G CA -0.647 44.455 45.100 0.003 0.000 0.781 98 G HN 0.289 nan 8.290 nan 0.000 0.491 99 K N -1.337 119.065 120.400 0.003 0.000 2.512 99 K HA 0.812 5.132 4.320 -0.000 0.000 0.263 99 K C -1.634 174.969 176.600 0.004 0.000 0.966 99 K CA -0.991 55.298 56.287 0.003 0.000 0.851 99 K CB 2.568 35.069 32.500 0.003 0.000 1.395 99 K HN 0.325 nan 8.250 nan 0.000 0.440 100 I N 1.958 122.530 120.570 0.004 0.000 2.569 100 I HA 0.146 4.316 4.170 -0.000 0.000 0.290 100 I C -0.075 176.044 176.117 0.004 0.000 1.088 100 I CA -0.544 60.758 61.300 0.004 0.000 1.047 100 I CB 1.950 39.952 38.000 0.005 0.000 1.237 100 I HN 0.966 nan 8.210 nan 0.000 0.421 101 S N 5.471 121.173 115.700 0.003 0.000 2.576 101 S HA 0.250 4.720 4.470 -0.000 0.000 0.276 101 S C 1.172 175.774 174.600 0.003 0.000 1.339 101 S CA -0.372 57.830 58.200 0.003 0.000 1.039 101 S CB 1.393 64.595 63.200 0.003 0.000 0.902 101 S HN 0.742 nan 8.310 nan 0.000 0.516 102 R N 1.464 121.965 120.500 0.003 0.000 2.159 102 R HA -0.144 4.196 4.340 -0.000 0.000 0.237 102 R C 2.187 178.489 176.300 0.003 0.000 1.131 102 R CA 1.358 57.460 56.100 0.003 0.000 0.982 102 R CB -0.920 29.382 30.300 0.003 0.000 0.868 102 R HN 0.877 nan 8.270 nan 0.000 0.453 103 A N 0.653 123.475 122.820 0.003 0.000 1.877 103 A HA -0.210 4.109 4.320 -0.000 0.000 0.216 103 A C 2.008 179.595 177.584 0.004 0.000 1.186 103 A CA 1.377 53.416 52.037 0.003 0.000 0.620 103 A CB -0.434 18.567 19.000 0.003 0.000 0.822 103 A HN 0.469 nan 8.150 nan 0.000 0.443 104 Q N -0.382 119.420 119.800 0.004 0.000 2.084 104 Q HA -0.096 4.244 4.340 -0.000 0.000 0.202 104 Q C 2.097 178.100 176.000 0.005 0.000 0.978 104 Q CA 1.344 57.149 55.803 0.004 0.000 0.844 104 Q CB -0.383 28.358 28.738 0.005 0.000 0.898 104 Q HN 0.685 nan 8.270 nan 0.000 0.426 105 L N 0.564 121.790 121.223 0.005 0.000 2.043 105 L HA -0.289 4.051 4.340 -0.000 0.000 0.212 105 L C 2.687 179.560 176.870 0.006 0.000 1.075 105 L CA 1.550 56.393 54.840 0.005 0.000 0.752 105 L CB -0.538 41.524 42.059 0.005 0.000 0.891 105 L HN 0.361 nan 8.230 nan 0.000 0.432 106 Q N 0.255 120.058 119.800 0.005 0.000 2.050 106 Q HA -0.228 4.112 4.340 -0.000 0.000 0.202 106 Q C 2.059 178.062 176.000 0.005 0.000 0.980 106 Q CA 1.733 57.539 55.803 0.005 0.000 0.840 106 Q CB 0.060 28.800 28.738 0.004 0.000 0.898 106 Q HN 0.529 nan 8.270 nan 0.000 0.424 107 E N 0.413 120.616 120.200 0.005 0.000 2.049 107 E HA -0.229 4.121 4.350 -0.000 0.000 0.198 107 E C 2.084 178.687 176.600 0.006 0.000 1.007 107 E CA 1.608 58.011 56.400 0.005 0.000 0.809 107 E CB -0.305 29.398 29.700 0.005 0.000 0.749 107 E HN 0.459 nan 8.360 nan 0.000 0.450 108 I N 1.265 121.840 120.570 0.007 0.000 2.264 108 I HA -0.274 3.896 4.170 -0.000 0.000 0.248 108 I C 2.567 178.689 176.117 0.009 0.000 1.111 108 I CA 0.940 62.245 61.300 0.009 0.000 1.382 108 I CB -0.390 37.616 38.000 0.009 0.000 1.060 108 I HN 0.095 nan 8.210 nan 0.000 0.418 109 A N 0.345 123.170 122.820 0.008 0.000 1.969 109 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 109 A C 2.256 179.844 177.584 0.007 0.000 1.169 109 A CA 1.343 53.385 52.037 0.008 0.000 0.635 109 A CB -0.440 18.564 19.000 0.007 0.000 0.810 109 A HN 0.499 nan 8.150 nan 0.000 0.445 110 Q N -0.903 118.901 119.800 0.007 0.000 2.083 110 Q HA -0.099 4.241 4.340 -0.000 0.000 0.198 110 Q C 2.138 178.142 176.000 0.007 0.000 0.969 110 Q CA 1.782 57.588 55.803 0.006 0.000 0.838 110 Q CB -0.483 28.258 28.738 0.005 0.000 0.900 110 Q HN 0.619 nan 8.270 nan 0.000 0.436 111 T N 1.629 116.188 114.554 0.008 0.000 2.684 111 T HA -0.133 4.217 4.350 -0.000 0.000 0.267 111 T C 1.518 176.225 174.700 0.012 0.000 1.036 111 T CA 1.320 63.426 62.100 0.009 0.000 1.148 111 T CB -0.106 68.769 68.868 0.011 0.000 0.863 111 T HN 0.201 nan 8.240 nan 0.000 0.436 112 K N 1.016 121.423 120.400 0.013 0.000 2.487 112 K HA 0.328 4.648 4.320 -0.000 0.000 0.192 112 K C 2.420 179.027 176.600 0.012 0.000 1.027 112 K CA 0.307 56.602 56.287 0.014 0.000 1.054 112 K CB -0.064 32.445 32.500 0.015 0.000 0.824 112 K HN 0.252 nan 8.250 nan 0.000 0.510 113 A N 1.898 124.724 122.820 0.010 0.000 1.958 113 A HA -0.273 4.047 4.320 -0.000 0.000 0.221 113 A C 2.382 179.971 177.584 0.008 0.000 1.178 113 A CA 2.135 54.177 52.037 0.008 0.000 0.642 113 A CB -0.631 18.373 19.000 0.007 0.000 0.816 113 A HN 0.368 nan 8.150 nan 0.000 0.453 114 A N -0.339 122.486 122.820 0.009 0.000 1.902 114 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 114 A C 1.751 179.341 177.584 0.010 0.000 1.181 114 A CA 1.802 53.844 52.037 0.008 0.000 0.623 114 A CB -0.437 18.568 19.000 0.009 0.000 0.818 114 A HN 0.530 nan 8.150 nan 0.000 0.443 115 D N -0.837 119.571 120.400 0.013 0.000 2.333 115 D HA 0.096 4.736 4.640 -0.000 0.000 0.208 115 D C 0.689 176.997 176.300 0.013 0.000 0.984 115 D CA 0.310 54.319 54.000 0.014 0.000 0.873 115 D CB -0.068 40.743 40.800 0.019 0.000 0.935 115 D HN 0.453 nan 8.370 nan 0.000 0.521 116 M N 0.462 120.069 119.600 0.012 0.000 2.242 116 M HA 0.061 4.541 4.480 -0.000 0.000 0.344 116 M C 1.528 177.834 176.300 0.010 0.000 1.140 116 M CA 0.129 55.436 55.300 0.011 0.000 1.160 116 M CB 1.285 33.891 32.600 0.010 0.000 1.491 116 M HN -0.186 nan 8.290 nan 0.000 0.459 117 T N -1.971 112.589 114.554 0.010 0.000 3.060 117 T HA 0.153 4.503 4.350 -0.000 0.000 0.249 117 T C 0.963 175.668 174.700 0.008 0.000 1.079 117 T CA -0.061 62.044 62.100 0.009 0.000 1.013 117 T CB -0.414 68.460 68.868 0.010 0.000 0.975 117 T HN 0.844 nan 8.240 nan 0.000 0.518 118 G N 0.732 109.536 108.800 0.008 0.000 2.187 118 G HA2 0.360 4.320 3.960 -0.000 0.000 0.239 118 G HA3 0.360 4.320 3.960 -0.000 0.000 0.239 118 G C 1.082 175.985 174.900 0.006 0.000 1.200 118 G CA -0.058 45.046 45.100 0.007 0.000 0.888 118 G HN 0.491 nan 8.290 nan 0.000 0.482 119 A N 2.302 125.125 122.820 0.005 0.000 1.929 119 A HA 0.130 4.450 4.320 -0.000 0.000 0.216 119 A C 1.067 178.653 177.584 0.004 0.000 1.176 119 A CA 1.165 53.204 52.037 0.005 0.000 0.628 119 A CB 0.108 19.110 19.000 0.004 0.000 0.816 119 A HN 0.617 nan 8.150 nan 0.000 0.444 120 D N -2.261 118.142 120.400 0.004 0.000 2.533 120 D HA 0.435 5.075 4.640 -0.000 0.000 0.247 120 D C 1.009 177.312 176.300 0.004 0.000 1.056 120 D CA -0.589 53.413 54.000 0.004 0.000 1.054 120 D CB 1.235 42.037 40.800 0.003 0.000 1.400 120 D HN 0.036 nan 8.370 nan 0.000 0.533 121 I N 0.442 121.015 120.570 0.004 0.000 2.286 121 I HA -0.275 3.895 4.170 -0.000 0.000 0.248 121 I C 1.793 177.913 176.117 0.004 0.000 1.115 121 I CA 1.317 62.620 61.300 0.004 0.000 1.392 121 I CB -0.099 37.903 38.000 0.003 0.000 1.065 121 I HN 0.282 nan 8.210 nan 0.000 0.418 122 E N 1.396 121.598 120.200 0.004 0.000 2.085 122 E HA -0.196 4.154 4.350 -0.000 0.000 0.194 122 E C 2.294 178.896 176.600 0.004 0.000 0.994 122 E CA 1.533 57.936 56.400 0.004 0.000 0.801 122 E CB -0.496 29.206 29.700 0.003 0.000 0.743 122 E HN 0.494 nan 8.360 nan 0.000 0.453 123 A N 1.680 124.503 122.820 0.004 0.000 1.851 123 A HA -0.272 4.048 4.320 -0.000 0.000 0.216 123 A C 2.328 179.915 177.584 0.006 0.000 1.195 123 A CA 2.535 54.575 52.037 0.005 0.000 0.622 123 A CB -0.889 18.114 19.000 0.005 0.000 0.831 123 A HN 0.435 nan 8.150 nan 0.000 0.444 124 M N -1.406 118.198 119.600 0.006 0.000 2.149 124 M HA -0.129 4.351 4.480 -0.000 0.000 0.261 124 M C 1.844 178.148 176.300 0.007 0.000 1.064 124 M CA 2.376 57.680 55.300 0.007 0.000 1.102 124 M CB -1.517 31.087 32.600 0.007 0.000 1.369 124 M HN 0.207 nan 8.290 nan 0.000 0.408 125 T N 1.133 115.691 114.554 0.006 0.000 2.746 125 T HA -0.055 4.295 4.350 -0.000 0.000 0.267 125 T C 1.888 176.591 174.700 0.006 0.000 1.039 125 T CA 1.864 63.967 62.100 0.006 0.000 1.142 125 T CB -0.283 68.588 68.868 0.005 0.000 0.866 125 T HN 0.516 nan 8.240 nan 0.000 0.444 126 R N 1.184 121.687 120.500 0.005 0.000 2.105 126 R HA -0.031 4.309 4.340 -0.000 0.000 0.239 126 R C 2.861 179.164 176.300 0.006 0.000 1.135 126 R CA 1.529 57.632 56.100 0.005 0.000 0.967 126 R CB -0.450 29.853 30.300 0.005 0.000 0.861 126 R HN 0.248 nan 8.270 nan 0.000 0.442 127 S N 0.882 116.586 115.700 0.006 0.000 2.368 127 S HA -0.055 4.415 4.470 -0.000 0.000 0.225 127 S C 1.954 176.559 174.600 0.008 0.000 1.030 127 S CA 0.890 59.094 58.200 0.007 0.000 0.999 127 S CB -0.096 63.109 63.200 0.008 0.000 0.844 127 S HN 0.157 nan 8.310 nan 0.000 0.459 128 I N 2.147 122.721 120.570 0.008 0.000 2.361 128 I HA -0.142 4.028 4.170 -0.000 0.000 0.251 128 I C 2.265 178.386 176.117 0.007 0.000 1.133 128 I CA 1.261 62.566 61.300 0.008 0.000 1.413 128 I CB -1.442 36.563 38.000 0.008 0.000 1.073 128 I HN 0.407 nan 8.210 nan 0.000 0.424 129 E N 0.816 121.020 120.200 0.006 0.000 2.110 129 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 129 E C 2.333 178.936 176.600 0.006 0.000 0.988 129 E CA 1.209 57.612 56.400 0.006 0.000 0.804 129 E CB -0.390 29.313 29.700 0.005 0.000 0.745 129 E HN 0.573 nan 8.360 nan 0.000 0.458 130 G N 1.180 109.984 108.800 0.006 0.000 2.442 130 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.219 130 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.219 130 G C 1.805 176.709 174.900 0.006 0.000 1.141 130 G CA 1.592 46.695 45.100 0.006 0.000 0.763 130 G HN 0.417 nan 8.290 nan 0.000 0.554 131 T N -0.883 113.675 114.554 0.007 0.000 2.812 131 T HA 0.216 4.566 4.350 -0.000 0.000 0.264 131 T C 2.582 177.287 174.700 0.007 0.000 1.042 131 T CA 1.705 63.810 62.100 0.008 0.000 1.140 131 T CB -0.385 68.489 68.868 0.009 0.000 0.870 131 T HN 0.323 nan 8.240 nan 0.000 0.445 132 A N 2.164 124.988 122.820 0.006 0.000 1.877 132 A HA -0.021 4.299 4.320 -0.000 0.000 0.216 132 A C 2.609 180.196 177.584 0.005 0.000 1.186 132 A CA 1.442 53.482 52.037 0.006 0.000 0.620 132 A CB -0.726 18.277 19.000 0.006 0.000 0.822 132 A HN 0.546 nan 8.150 nan 0.000 0.443 133 R N -0.156 120.347 120.500 0.005 0.000 2.127 133 R HA -0.078 4.262 4.340 -0.000 0.000 0.238 133 R C 2.167 178.469 176.300 0.004 0.000 1.134 133 R CA 1.526 57.629 56.100 0.004 0.000 0.975 133 R CB -0.286 30.017 30.300 0.004 0.000 0.865 133 R HN 0.500 nan 8.270 nan 0.000 0.447 134 S N 0.813 116.515 115.700 0.004 0.000 2.496 134 S HA 0.003 4.473 4.470 -0.000 0.000 0.224 134 S C 1.660 176.262 174.600 0.004 0.000 0.996 134 S CA 0.736 58.938 58.200 0.004 0.000 0.927 134 S CB 0.215 63.418 63.200 0.005 0.000 0.774 134 S HN 0.407 nan 8.310 nan 0.000 0.524 135 M N -0.651 118.952 119.600 0.005 0.000 2.404 135 M HA 0.482 4.962 4.480 -0.000 0.000 0.271 135 M C 0.907 177.210 176.300 0.004 0.000 1.128 135 M CA 0.267 55.570 55.300 0.005 0.000 0.982 135 M CB 0.145 32.748 32.600 0.005 0.000 1.445 135 M HN 0.141 nan 8.290 nan 0.000 0.495 136 G N 2.430 111.233 108.800 0.004 0.000 2.176 136 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.252 136 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.252 136 G C -0.416 174.486 174.900 0.003 0.000 1.024 136 G CA 0.060 45.162 45.100 0.003 0.000 0.755 136 G HN 0.554 nan 8.290 nan 0.000 0.507 137 L N 0.718 121.943 121.223 0.004 0.000 2.295 137 L HA 0.490 4.830 4.340 -0.000 0.000 0.281 137 L C 0.705 177.577 176.870 0.004 0.000 1.018 137 L CA -1.102 53.740 54.840 0.004 0.000 0.841 137 L CB 1.614 43.676 42.059 0.005 0.000 1.218 137 L HN -0.037 nan 8.230 nan 0.000 0.424 138 V N 3.491 123.407 119.914 0.003 0.000 3.003 138 V HA 0.268 4.388 4.120 -0.000 0.000 0.305 138 V C 0.246 176.342 176.094 0.003 0.000 1.078 138 V CA -0.590 61.712 62.300 0.003 0.000 1.083 138 V CB 1.909 33.734 31.823 0.003 0.000 1.039 138 V HN 0.527 nan 8.190 nan 0.000 0.481 139 V N 0.672 120.588 119.914 0.003 0.000 2.495 139 V HA 0.714 4.834 4.120 -0.000 0.000 0.298 139 V C -0.554 175.542 176.094 0.003 0.000 1.031 139 V CA -0.803 61.499 62.300 0.003 0.000 0.871 139 V CB 1.609 33.435 31.823 0.004 0.000 0.988 139 V HN 0.839 nan 8.190 nan 0.000 0.432 140 E N 3.262 123.463 120.200 0.003 0.000 2.081 140 E HA 0.421 4.771 4.350 -0.000 0.000 0.281 140 E C -0.585 176.016 176.600 0.002 0.000 0.986 140 E CA -0.152 56.250 56.400 0.003 0.000 0.796 140 E CB 0.896 30.598 29.700 0.002 0.000 1.085 140 E HN 0.864 nan 8.360 nan 0.000 0.398 141 D N 0.000 120.401 120.400 0.002 0.000 6.856 141 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 141 D CA 0.000 54.001 54.000 0.002 0.000 0.868 141 D CB 0.000 40.801 40.800 0.002 0.000 0.688 141 D HN 0.000 nan 8.370 nan 0.000 0.683