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 1h9d_1_C DATA FIRST_RESID 54 DATA SEQUENCE VLADHPGELV RTDSPNFLCS VLPTHWRCNK TLPIAFKVVA LGDVPDGTLV DATA SEQUENCE TVMAGNDENY SAELRNATAA MKNQVARFND LRFVGRSGRG KSFTLTITVF DATA SEQUENCE TNPPQVATYH RAIKITVDGP REPRR 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 54 V HA 0.000 nan 4.120 nan 0.000 0.244 54 V C 0.000 176.099 176.094 0.008 0.000 1.182 54 V CA 0.000 62.304 62.300 0.007 0.000 1.235 54 V CB 0.000 31.829 31.823 0.009 0.000 1.184 55 L N -1.443 119.788 121.223 0.014 0.000 2.515 55 L HA 0.994 5.334 4.340 -0.000 0.000 0.202 55 L C 1.769 178.648 176.870 0.016 0.000 1.056 55 L CA 1.613 56.461 54.840 0.014 0.000 0.847 55 L CB -0.631 41.438 42.059 0.017 0.000 1.131 55 L HN 2.843 nan 8.230 nan 0.000 0.484 56 A N -0.683 122.151 122.820 0.024 0.000 2.302 56 A HA 0.453 4.773 4.320 -0.000 0.000 0.634 56 A C 0.172 177.769 177.584 0.021 0.000 0.278 56 A CA 1.103 53.154 52.037 0.023 0.000 0.218 56 A CB -2.137 16.868 19.000 0.008 0.000 3.675 56 A HN 2.846 nan 8.150 nan 0.000 0.507 57 D N 1.220 121.642 120.400 0.036 0.000 3.274 57 D HA 0.587 5.227 4.640 -0.000 0.000 0.122 57 D C -0.372 175.985 176.300 0.095 0.000 0.891 57 D CA 0.840 54.859 54.000 0.032 0.000 1.906 57 D CB -1.256 39.560 40.800 0.026 0.000 1.087 57 D HN 2.502 nan 8.370 nan 0.000 0.882 58 H N -1.632 117.434 119.070 -0.007 0.000 3.710 58 H HA 0.324 4.880 4.556 -0.000 0.000 0.245 58 H C -1.134 174.188 175.328 -0.010 0.000 1.011 58 H CA 0.920 56.965 56.048 -0.006 0.000 1.098 58 H CB -0.645 29.114 29.762 -0.005 0.000 1.406 58 H HN 0.342 nan 8.280 nan 0.000 0.657 59 P HA 0.068 nan 4.420 nan 0.000 0.217 59 P C 1.063 178.345 177.300 -0.029 0.000 1.151 59 P CA 2.657 65.642 63.100 -0.191 0.000 0.849 59 P CB -0.284 31.267 31.700 -0.248 0.000 0.787 60 G N -0.380 108.405 108.800 -0.024 0.000 2.527 60 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.227 60 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.227 60 G C -0.581 174.306 174.900 -0.023 0.000 1.291 60 G CA -0.127 44.970 45.100 -0.005 0.000 0.904 60 G HN 0.444 nan 8.290 nan 0.000 0.577 61 E N 0.557 120.749 120.200 -0.013 0.000 2.029 61 E HA 0.522 4.872 4.350 -0.000 0.000 0.276 61 E C 0.345 176.928 176.600 -0.028 0.000 1.163 61 E CA -0.203 56.188 56.400 -0.015 0.000 0.909 61 E CB -0.217 29.483 29.700 0.000 0.000 1.046 61 E HN 0.566 nan 8.360 nan 0.000 0.406 62 L N 4.448 125.646 121.223 -0.043 0.000 2.330 62 L HA 0.648 4.988 4.340 -0.000 0.000 0.271 62 L C -0.420 176.410 176.870 -0.068 0.000 1.013 62 L CA -1.444 53.357 54.840 -0.065 0.000 0.816 62 L CB 1.670 43.685 42.059 -0.075 0.000 1.287 62 L HN 0.376 nan 8.230 nan 0.000 0.435 63 V N -1.040 118.811 119.914 -0.105 0.000 2.914 63 V HA 0.608 4.728 4.120 -0.000 0.000 0.314 63 V C -0.295 175.712 176.094 -0.146 0.000 1.084 63 V CA -1.148 61.077 62.300 -0.124 0.000 0.963 63 V CB 1.779 33.504 31.823 -0.162 0.000 1.025 63 V HN 0.702 nan 8.190 nan 0.000 0.432 64 R N 1.673 122.108 120.500 -0.108 0.000 2.543 64 R HA 0.465 4.805 4.340 -0.000 0.000 0.277 64 R C 0.525 176.755 176.300 -0.117 0.000 1.074 64 R CA 0.186 56.238 56.100 -0.080 0.000 1.076 64 R CB 0.931 31.207 30.300 -0.041 0.000 0.993 64 R HN 1.025 nan 8.270 nan 0.000 0.459 65 T N -2.174 112.345 114.554 -0.059 0.000 2.849 65 T HA 0.095 4.445 4.350 -0.000 0.000 0.276 65 T C 0.666 175.398 174.700 0.053 0.000 0.971 65 T CA -0.908 61.173 62.100 -0.032 0.000 0.949 65 T CB 0.791 69.698 68.868 0.065 0.000 1.093 65 T HN 0.406 nan 8.240 nan 0.000 0.545 66 D N 0.539 121.008 120.400 0.115 0.000 2.392 66 D HA 0.075 4.715 4.640 -0.000 0.000 0.228 66 D C 0.703 177.071 176.300 0.112 0.000 1.003 66 D CA 0.519 54.594 54.000 0.126 0.000 0.917 66 D CB -0.136 40.774 40.800 0.184 0.000 0.890 66 D HN 0.508 nan 8.370 nan 0.000 0.532 67 S N 0.735 116.516 115.700 0.135 0.000 2.549 67 S HA 0.354 4.824 4.470 -0.000 0.000 0.297 67 S C -2.045 172.621 174.600 0.109 0.000 1.115 67 S CA -1.491 56.803 58.200 0.157 0.000 1.059 67 S CB 2.264 65.639 63.200 0.292 0.000 1.046 67 S HN -0.208 nan 8.310 nan 0.000 0.506 68 P HA 0.146 nan 4.420 nan 0.000 0.245 68 P C 0.112 177.360 177.300 -0.088 0.000 1.212 68 P CA 0.429 63.523 63.100 -0.009 0.000 0.774 68 P CB -0.070 31.624 31.700 -0.010 0.000 0.999 69 N N -0.822 117.792 118.700 -0.142 0.000 2.187 69 N HA 0.193 4.933 4.740 -0.000 0.000 0.212 69 N C -0.855 174.044 175.510 -1.018 0.000 1.152 69 N CA -0.104 52.630 53.050 -0.526 0.000 0.872 69 N CB 0.274 38.389 38.487 -0.621 0.000 1.025 69 N HN -0.058 nan 8.380 nan 0.000 0.514 70 F N -0.221 119.720 119.950 -0.015 0.000 2.619 70 F HA 0.496 5.023 4.527 -0.000 0.000 0.308 70 F C -0.483 175.290 175.800 -0.044 0.000 1.097 70 F CA -0.880 57.108 58.000 -0.020 0.000 0.953 70 F CB 1.558 40.558 39.000 -0.000 0.000 1.287 70 F HN -0.354 nan 8.300 nan 0.000 0.446 71 L N 2.131 123.424 121.223 0.116 0.000 2.323 71 L HA 0.876 5.216 4.340 -0.000 0.000 0.265 71 L C -0.743 176.114 176.870 -0.021 0.000 1.012 71 L CA -0.909 53.934 54.840 0.005 0.000 0.820 71 L CB 2.258 44.294 42.059 -0.039 0.000 1.334 71 L HN 0.905 nan 8.230 nan 0.000 0.427 72 C N -1.815 117.414 119.300 -0.118 0.000 3.241 72 C HA 0.714 5.174 4.460 -0.000 0.000 0.312 72 C C 0.195 175.051 174.990 -0.223 0.000 1.350 72 C CA -0.835 58.052 59.018 -0.217 0.000 1.415 72 C CB 1.317 28.972 27.740 -0.143 0.000 1.770 72 C HN 0.785 nan 8.230 nan 0.000 0.466 73 S N 0.575 116.071 115.700 -0.340 0.000 2.576 73 S HA 0.380 4.850 4.470 -0.000 0.000 0.272 73 S C 0.118 174.758 174.600 0.067 0.000 1.352 73 S CA -0.423 57.696 58.200 -0.136 0.000 1.021 73 S CB 0.522 63.638 63.200 -0.140 0.000 0.887 73 S HN 0.796 nan 8.310 nan 0.000 0.542 74 V N 2.800 122.762 119.914 0.080 0.000 2.583 74 V HA 0.258 4.378 4.120 -0.000 0.000 0.287 74 V C 0.207 176.410 176.094 0.181 0.000 1.051 74 V CA -0.172 62.216 62.300 0.147 0.000 1.010 74 V CB 0.463 32.331 31.823 0.075 0.000 0.988 74 V HN 0.600 nan 8.190 nan 0.000 0.478 75 L N 5.717 127.073 121.223 0.221 0.000 2.334 75 L HA 0.553 4.893 4.340 -0.000 0.000 0.270 75 L C -2.185 174.680 176.870 -0.009 0.000 1.018 75 L CA -1.897 52.994 54.840 0.085 0.000 0.811 75 L CB 1.921 44.008 42.059 0.046 0.000 1.271 75 L HN 0.467 nan 8.230 nan 0.000 0.443 76 P HA 0.109 nan 4.420 nan 0.000 0.272 76 P C 0.293 177.596 177.300 0.006 0.000 1.223 76 P CA -0.238 62.827 63.100 -0.058 0.000 0.784 76 P CB 0.673 32.289 31.700 -0.140 0.000 0.923 77 T N -0.652 113.942 114.554 0.068 0.000 2.777 77 T HA -0.125 4.225 4.350 -0.000 0.000 0.266 77 T C 0.466 175.228 174.700 0.104 0.000 1.040 77 T CA 1.325 63.461 62.100 0.060 0.000 1.141 77 T CB -0.488 68.422 68.868 0.070 0.000 0.868 77 T HN 0.514 nan 8.240 nan 0.000 0.444 78 H N -1.093 118.010 119.070 0.056 0.000 2.667 78 H HA 0.411 4.967 4.556 -0.000 0.000 0.353 78 H C -1.656 173.823 175.328 0.252 0.000 1.072 78 H CA -1.036 55.054 56.048 0.069 0.000 1.214 78 H CB 1.339 31.122 29.762 0.034 0.000 1.600 78 H HN 0.273 nan 8.280 nan 0.000 0.527 79 W N 5.397 126.641 121.300 -0.093 0.000 3.062 79 W HA 0.330 4.990 4.660 -0.000 0.000 0.336 79 W C -1.170 175.262 176.519 -0.146 0.000 1.224 79 W CA -0.947 56.295 57.345 -0.171 0.000 1.159 79 W CB 2.297 31.699 29.460 -0.096 0.000 1.454 79 W HN 0.546 nan 8.180 nan 0.000 0.569 80 R N 2.235 122.356 120.500 -0.631 0.000 2.390 80 R HA 0.294 4.634 4.340 -0.000 0.000 0.291 80 R C 0.296 176.555 176.300 -0.069 0.000 1.070 80 R CA -0.107 55.760 56.100 -0.388 0.000 1.014 80 R CB 0.638 30.613 30.300 -0.542 0.000 1.007 80 R HN 0.502 nan 8.270 nan 0.000 0.466 81 C N 4.169 123.475 119.300 0.009 0.000 2.662 81 C HA 0.195 4.655 4.460 -0.000 0.000 0.420 81 C C 1.001 176.044 174.990 0.089 0.000 1.314 81 C CA -0.219 58.864 59.018 0.109 0.000 1.963 81 C CB -0.090 27.709 27.740 0.098 0.000 2.686 81 C HN 1.126 nan 8.230 nan 0.000 0.609 82 N N -0.092 118.692 118.700 0.140 0.000 2.778 82 N HA -0.249 4.491 4.740 -0.000 0.000 0.249 82 N C -0.306 175.274 175.510 0.116 0.000 1.069 82 N CA 1.878 54.990 53.050 0.105 0.000 0.831 82 N CB -1.202 37.318 38.487 0.056 0.000 1.142 82 N HN 1.014 nan 8.380 nan 0.000 0.573 83 K N 0.075 120.577 120.400 0.170 0.000 2.138 83 K HA 0.363 4.683 4.320 -0.000 0.000 0.263 83 K C -0.513 176.338 176.600 0.419 0.000 0.965 83 K CA -0.375 56.032 56.287 0.200 0.000 0.868 83 K CB 0.802 33.308 32.500 0.009 0.000 1.083 83 K HN 0.088 nan 8.250 nan 0.000 0.443 84 T N 4.193 118.938 114.554 0.318 0.000 2.934 84 T HA 0.034 4.384 4.350 -0.000 0.000 0.306 84 T C 0.401 175.348 174.700 0.411 0.000 1.042 84 T CA 0.034 62.305 62.100 0.285 0.000 1.145 84 T CB 0.058 69.041 68.868 0.191 0.000 0.982 84 T HN 0.393 nan 8.240 nan 0.000 0.544 85 L N 6.293 127.592 121.223 0.127 0.000 2.452 85 L HA 0.196 4.536 4.340 -0.000 0.000 0.267 85 L C -0.631 176.117 176.870 -0.203 0.000 1.188 85 L CA -1.685 52.995 54.840 -0.267 0.000 0.821 85 L CB 0.331 42.261 42.059 -0.215 0.000 1.102 85 L HN 0.510 nan 8.230 nan 0.000 0.470 86 P HA -0.058 nan 4.420 nan 0.000 0.223 86 P C -0.256 176.994 177.300 -0.082 0.000 1.151 86 P CA 1.061 64.046 63.100 -0.193 0.000 0.787 86 P CB 0.032 31.557 31.700 -0.292 0.000 0.788 87 I N -4.451 116.067 120.570 -0.087 0.000 3.145 87 I HA 0.737 4.907 4.170 -0.000 0.000 0.313 87 I C -0.927 175.214 176.117 0.040 0.000 1.122 87 I CA -2.528 58.769 61.300 -0.005 0.000 0.987 87 I CB 0.916 38.919 38.000 0.004 0.000 1.236 87 I HN -0.242 nan 8.210 nan 0.000 0.453 88 A N 2.424 125.288 122.820 0.074 0.000 2.309 88 A HA 0.549 4.869 4.320 -0.000 0.000 0.290 88 A C -0.535 177.154 177.584 0.175 0.000 1.206 88 A CA -0.263 51.851 52.037 0.127 0.000 0.850 88 A CB -0.455 18.610 19.000 0.109 0.000 1.118 88 A HN 0.634 nan 8.150 nan 0.000 0.523 89 F N 2.796 122.789 119.950 0.073 0.000 2.578 89 F HA 0.294 4.821 4.527 -0.000 0.000 0.381 89 F C 0.493 176.414 175.800 0.201 0.000 1.069 89 F CA 0.908 58.946 58.000 0.064 0.000 1.231 89 F CB 0.408 39.361 39.000 -0.080 0.000 1.086 89 F HN 0.530 nan 8.300 nan 0.000 0.564 90 K N 4.399 124.497 120.400 -0.503 0.000 2.318 90 K HA 0.669 4.989 4.320 -0.000 0.000 0.249 90 K C -1.539 174.798 176.600 -0.437 0.000 0.942 90 K CA -1.076 55.064 56.287 -0.245 0.000 0.808 90 K CB 2.546 34.994 32.500 -0.086 0.000 1.189 90 K HN 0.329 nan 8.250 nan 0.000 0.428 91 V N 2.872 122.740 119.914 -0.076 0.000 2.378 91 V HA 0.293 4.413 4.120 -0.000 0.000 0.288 91 V C -0.711 175.430 176.094 0.079 0.000 1.016 91 V CA -0.877 61.425 62.300 0.002 0.000 0.840 91 V CB 1.683 33.608 31.823 0.171 0.000 0.994 91 V HN 0.452 nan 8.190 nan 0.000 0.431 92 V N 4.424 124.381 119.914 0.072 0.000 2.398 92 V HA 0.710 4.830 4.120 -0.000 0.000 0.286 92 V C 0.513 176.682 176.094 0.125 0.000 1.026 92 V CA -0.559 61.782 62.300 0.069 0.000 0.868 92 V CB 1.682 33.496 31.823 -0.014 0.000 0.982 92 V HN 0.943 nan 8.190 nan 0.000 0.443 93 A N 4.999 127.877 122.820 0.098 0.000 2.289 93 A HA 0.684 5.004 4.320 -0.000 0.000 0.298 93 A C 0.709 178.194 177.584 -0.166 0.000 1.208 93 A CA -0.408 51.595 52.037 -0.056 0.000 0.845 93 A CB 0.537 19.568 19.000 0.052 0.000 1.125 93 A HN 0.871 nan 8.150 nan 0.000 0.517 94 L N 3.081 124.123 121.223 -0.302 0.000 2.013 94 L HA 0.111 4.451 4.340 -0.000 0.000 0.204 94 L C 1.963 178.726 176.870 -0.178 0.000 1.081 94 L CA 0.916 55.633 54.840 -0.205 0.000 0.751 94 L CB -0.757 41.176 42.059 -0.210 0.000 0.901 94 L HN 0.789 nan 8.230 nan 0.000 0.440 95 G N -0.340 108.324 108.800 -0.228 0.000 2.636 95 G HA2 0.069 4.029 3.960 -0.000 0.000 0.246 95 G HA3 0.069 4.029 3.960 -0.000 0.000 0.246 95 G C -0.896 173.936 174.900 -0.113 0.000 1.216 95 G CA -0.497 44.512 45.100 -0.152 0.000 0.854 95 G HN 0.165 nan 8.290 nan 0.000 0.572 96 D N -1.042 119.320 120.400 -0.063 0.000 2.525 96 D HA 0.299 4.939 4.640 -0.000 0.000 0.235 96 D C 0.055 176.351 176.300 -0.007 0.000 1.137 96 D CA 0.632 54.614 54.000 -0.029 0.000 0.868 96 D CB 1.272 42.062 40.800 -0.017 0.000 1.180 96 D HN 0.090 nan 8.370 nan 0.000 0.465 97 V N 4.076 124.000 119.914 0.017 0.000 2.711 97 V HA 0.283 4.403 4.120 -0.000 0.000 0.304 97 V C -2.348 173.774 176.094 0.047 0.000 1.097 97 V CA -1.604 60.729 62.300 0.054 0.000 0.906 97 V CB 2.196 34.081 31.823 0.102 0.000 1.015 97 V HN 0.434 nan 8.190 nan 0.000 0.427 98 P HA 0.185 nan 4.420 nan 0.000 0.266 98 P C -0.484 176.837 177.300 0.036 0.000 1.215 98 P CA -0.173 62.948 63.100 0.036 0.000 0.763 98 P CB 0.212 31.933 31.700 0.036 0.000 0.806 99 D N 2.536 122.951 120.400 0.026 0.000 2.601 99 D HA 0.154 4.794 4.640 -0.000 0.000 0.229 99 D C 1.687 177.997 176.300 0.016 0.000 1.140 99 D CA 2.215 56.227 54.000 0.020 0.000 0.862 99 D CB 0.023 40.831 40.800 0.012 0.000 1.192 99 D HN 0.673 nan 8.370 nan 0.000 0.480 100 G N 1.444 110.250 108.800 0.010 0.000 2.175 100 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.244 100 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.244 100 G C 0.587 175.496 174.900 0.015 0.000 0.982 100 G CA 0.364 45.466 45.100 0.002 0.000 0.641 100 G HN 0.626 nan 8.290 nan 0.000 0.527 101 T N 1.776 116.354 114.554 0.040 0.000 2.916 101 T HA 0.429 4.779 4.350 -0.000 0.000 0.303 101 T C 0.443 175.185 174.700 0.070 0.000 1.025 101 T CA 0.087 62.231 62.100 0.074 0.000 1.142 101 T CB 1.599 70.529 68.868 0.104 0.000 0.947 101 T HN 0.643 nan 8.240 nan 0.000 0.544 102 L N 5.474 126.751 121.223 0.090 0.000 2.397 102 L HA 0.512 4.852 4.340 -0.000 0.000 0.271 102 L C -0.727 176.292 176.870 0.247 0.000 1.148 102 L CA 0.154 55.035 54.840 0.069 0.000 0.825 102 L CB 0.534 42.543 42.059 -0.084 0.000 1.117 102 L HN 0.423 nan 8.230 nan 0.000 0.456 103 V N 3.655 123.671 119.914 0.171 0.000 2.760 103 V HA 0.746 4.866 4.120 -0.000 0.000 0.309 103 V C -0.134 176.152 176.094 0.319 0.000 1.077 103 V CA -0.158 62.291 62.300 0.248 0.000 0.910 103 V CB 2.063 33.978 31.823 0.154 0.000 1.008 103 V HN 0.996 nan 8.190 nan 0.000 0.424 104 T N 0.863 115.663 114.554 0.409 0.000 2.883 104 T HA 0.856 5.205 4.350 -0.000 0.000 0.296 104 T C -1.182 173.673 174.700 0.259 0.000 1.117 104 T CA -0.777 61.557 62.100 0.390 0.000 1.006 104 T CB 2.016 71.076 68.868 0.320 0.000 1.191 104 T HN 0.379 nan 8.240 nan 0.000 0.508 105 V N 2.028 122.005 119.914 0.106 0.000 2.656 105 V HA 0.685 4.805 4.120 -0.000 0.000 0.307 105 V C -0.437 175.569 176.094 -0.147 0.000 1.051 105 V CA -0.768 61.469 62.300 -0.105 0.000 0.893 105 V CB 1.691 33.272 31.823 -0.403 0.000 0.999 105 V HN 0.954 nan 8.190 nan 0.000 0.426 106 M N 3.152 122.664 119.600 -0.147 0.000 2.593 106 M HA 0.884 5.364 4.480 -0.000 0.000 0.290 106 M C -0.643 175.535 176.300 -0.203 0.000 1.244 106 M CA -0.584 54.614 55.300 -0.169 0.000 0.857 106 M CB 2.590 35.133 32.600 -0.096 0.000 1.738 106 M HN 0.717 nan 8.290 nan 0.000 0.461 107 A N 0.638 123.290 122.820 -0.279 0.000 2.556 107 A HA 1.062 5.382 4.320 -0.000 0.000 0.294 107 A C -0.706 176.670 177.584 -0.347 0.000 1.091 107 A CA -0.314 51.525 52.037 -0.331 0.000 0.704 107 A CB 2.145 20.836 19.000 -0.515 0.000 1.300 107 A HN 1.018 nan 8.150 nan 0.000 0.406 108 G N -0.030 108.675 108.800 -0.159 0.000 2.441 108 G HA2 0.663 4.623 3.960 -0.000 0.000 0.294 108 G HA3 0.663 4.623 3.960 -0.000 0.000 0.294 108 G C -1.644 173.415 174.900 0.266 0.000 1.393 108 G CA 0.149 45.274 45.100 0.041 0.000 0.796 108 G HN 1.972 nan 8.290 nan 0.000 0.494 109 N N -1.985 116.859 118.700 0.239 0.000 3.373 109 N HA 0.230 4.970 4.740 -0.000 0.000 0.275 109 N C -0.249 175.343 175.510 0.136 0.000 1.489 109 N CA 0.127 53.279 53.050 0.171 0.000 0.872 109 N CB 0.403 38.973 38.487 0.137 0.000 1.555 109 N HN 0.507 nan 8.380 nan 0.000 0.500 110 D N -1.471 118.984 120.400 0.091 0.000 2.358 110 D HA -0.001 4.639 4.640 -0.000 0.000 0.241 110 D C 0.553 176.898 176.300 0.075 0.000 1.094 110 D CA 0.775 54.823 54.000 0.081 0.000 0.907 110 D CB 0.195 41.028 40.800 0.055 0.000 0.893 110 D HN 0.749 nan 8.370 nan 0.000 0.528 111 E N -0.841 119.409 120.200 0.082 0.000 2.441 111 E HA 0.022 4.372 4.350 -0.000 0.000 0.207 111 E C -0.256 176.411 176.600 0.111 0.000 0.803 111 E CA -0.299 56.143 56.400 0.070 0.000 1.240 111 E CB 0.385 30.093 29.700 0.013 0.000 1.233 111 E HN 0.010 nan 8.360 nan 0.000 0.590 112 N N 0.335 119.125 118.700 0.150 0.000 2.524 112 N HA 0.029 4.769 4.740 -0.000 0.000 0.261 112 N C -0.089 175.498 175.510 0.128 0.000 0.998 112 N CA -0.455 52.685 53.050 0.150 0.000 0.915 112 N CB 0.722 39.360 38.487 0.251 0.000 1.187 112 N HN 0.219 nan 8.380 nan 0.000 0.507 113 Y N 1.936 122.287 120.300 0.084 0.000 2.509 113 Y HA 0.256 4.806 4.550 -0.000 0.000 0.293 113 Y C 0.244 176.164 175.900 0.033 0.000 1.133 113 Y CA 0.061 58.196 58.100 0.059 0.000 1.283 113 Y CB 0.222 38.705 38.460 0.038 0.000 1.001 113 Y HN 0.321 nan 8.280 nan 0.000 0.555 114 S N 0.791 116.079 115.700 -0.687 0.000 2.387 114 S HA 0.675 5.145 4.470 -0.000 0.000 0.211 114 S C -0.640 173.715 174.600 -0.409 0.000 1.055 114 S CA -0.491 57.391 58.200 -0.529 0.000 1.133 114 S CB -0.430 62.371 63.200 -0.665 0.000 1.235 114 S HN 0.688 nan 8.310 nan 0.000 0.425 115 A N 2.990 125.583 122.820 -0.379 0.000 2.462 115 A HA 0.433 4.753 4.320 -0.000 0.000 0.243 115 A C 0.340 177.745 177.584 -0.299 0.000 1.076 115 A CA -0.181 51.630 52.037 -0.378 0.000 0.773 115 A CB 0.127 18.576 19.000 -0.918 0.000 1.010 115 A HN 0.842 nan 8.150 nan 0.000 0.493 116 E N 2.323 122.414 120.200 -0.182 0.000 2.290 116 E HA 0.474 4.824 4.350 -0.000 0.000 0.277 116 E C -0.895 175.605 176.600 -0.167 0.000 1.035 116 E CA -0.240 56.074 56.400 -0.145 0.000 0.873 116 E CB 0.343 29.996 29.700 -0.079 0.000 1.029 116 E HN 0.576 nan 8.360 nan 0.000 0.419 117 L N 3.669 124.772 121.223 -0.200 0.000 2.256 117 L HA 0.673 5.013 4.340 -0.000 0.000 0.261 117 L C 0.049 176.814 176.870 -0.175 0.000 1.022 117 L CA -1.298 53.383 54.840 -0.264 0.000 0.828 117 L CB 2.033 43.864 42.059 -0.379 0.000 1.374 117 L HN 0.553 nan 8.230 nan 0.000 0.436 118 R N 0.881 121.273 120.500 -0.181 0.000 2.621 118 R HA 0.337 4.677 4.340 -0.000 0.000 0.284 118 R C -0.956 175.300 176.300 -0.073 0.000 0.998 118 R CA -0.832 55.211 56.100 -0.095 0.000 0.895 118 R CB 1.566 31.835 30.300 -0.053 0.000 1.195 118 R HN 0.689 nan 8.270 nan 0.000 0.450 119 N N 0.546 119.234 118.700 -0.020 0.000 2.740 119 N HA -0.194 4.546 4.740 -0.000 0.000 0.248 119 N C -0.336 175.244 175.510 0.116 0.000 1.062 119 N CA 1.099 54.175 53.050 0.042 0.000 0.704 119 N CB -1.025 37.498 38.487 0.059 0.000 0.968 119 N HN 0.766 nan 8.380 nan 0.000 0.547 120 A N -0.746 122.111 122.820 0.061 0.000 2.648 120 A HA 0.330 4.650 4.320 -0.000 0.000 0.269 120 A C 0.654 178.470 177.584 0.387 0.000 1.392 120 A CA 0.367 52.471 52.037 0.112 0.000 1.019 120 A CB 0.316 19.267 19.000 -0.081 0.000 1.009 120 A HN 0.230 nan 8.150 nan 0.000 0.565 121 T N -0.260 114.512 114.554 0.364 0.000 2.900 121 T HA 0.742 5.092 4.350 -0.000 0.000 0.295 121 T C -0.497 174.033 174.700 -0.283 0.000 1.044 121 T CA 0.363 62.536 62.100 0.121 0.000 0.995 121 T CB 1.728 70.606 68.868 0.017 0.000 1.072 121 T HN 0.997 nan 8.240 nan 0.000 0.473 122 A N 1.339 123.884 122.820 -0.459 0.000 2.540 122 A HA 0.919 5.239 4.320 -0.000 0.000 0.291 122 A C -1.797 175.604 177.584 -0.305 0.000 1.083 122 A CA -0.529 51.148 52.037 -0.601 0.000 0.650 122 A CB 0.821 19.006 19.000 -1.357 0.000 1.292 122 A HN 1.201 nan 8.150 nan 0.000 0.435 123 A N 0.767 123.449 122.820 -0.230 0.000 2.371 123 A HA 0.706 5.026 4.320 -0.000 0.000 0.311 123 A C -0.321 177.219 177.584 -0.073 0.000 1.068 123 A CA -0.574 51.398 52.037 -0.109 0.000 0.744 123 A CB 0.888 19.839 19.000 -0.081 0.000 1.239 123 A HN 0.831 nan 8.150 nan 0.000 0.435 124 M N 1.714 121.305 119.600 -0.015 0.000 2.239 124 M HA 0.262 4.742 4.480 -0.000 0.000 0.348 124 M C -0.243 176.064 176.300 0.012 0.000 1.239 124 M CA 0.448 55.759 55.300 0.018 0.000 1.114 124 M CB 0.536 33.170 32.600 0.057 0.000 1.641 124 M HN 0.644 nan 8.290 nan 0.000 0.453 125 K N 3.787 124.200 120.400 0.021 0.000 2.615 125 K HA 0.274 4.594 4.320 -0.000 0.000 0.249 125 K C -0.800 175.827 176.600 0.045 0.000 0.977 125 K CA -0.220 56.079 56.287 0.021 0.000 0.833 125 K CB 0.540 33.041 32.500 0.003 0.000 1.208 125 K HN 0.661 nan 8.250 nan 0.000 0.443 126 N N 4.997 123.719 118.700 0.037 0.000 2.705 126 N HA -0.216 4.524 4.740 -0.000 0.000 0.255 126 N C -0.749 174.785 175.510 0.040 0.000 1.008 126 N CA 1.234 54.306 53.050 0.038 0.000 0.742 126 N CB -0.454 38.062 38.487 0.048 0.000 0.906 126 N HN 0.802 nan 8.380 nan 0.000 0.541 127 Q N -4.831 114.993 119.800 0.039 0.000 2.324 127 Q HA -0.196 4.144 4.340 -0.000 0.000 0.200 127 Q C -0.514 175.521 176.000 0.058 0.000 0.645 127 Q CA 1.186 57.013 55.803 0.039 0.000 1.377 127 Q CB -1.663 27.078 28.738 0.005 0.000 1.486 127 Q HN 0.447 nan 8.270 nan 0.000 0.796 128 V N 0.451 120.410 119.914 0.075 0.000 2.483 128 V HA 0.765 4.885 4.120 -0.000 0.000 0.297 128 V C -0.170 175.970 176.094 0.075 0.000 1.027 128 V CA -0.217 62.139 62.300 0.094 0.000 0.855 128 V CB 1.912 33.835 31.823 0.166 0.000 0.995 128 V HN 0.255 nan 8.190 nan 0.000 0.424 129 A N 5.377 128.238 122.820 0.067 0.000 2.249 129 A HA 0.737 5.057 4.320 -0.000 0.000 0.314 129 A C -0.058 177.527 177.584 0.003 0.000 1.290 129 A CA -0.563 51.470 52.037 -0.007 0.000 0.893 129 A CB 0.407 19.401 19.000 -0.011 0.000 1.165 129 A HN 0.842 nan 8.150 nan 0.000 0.530 130 R N 3.068 123.539 120.500 -0.048 0.000 2.255 130 R HA 0.527 4.867 4.340 -0.000 0.000 0.326 130 R C -1.643 174.653 176.300 -0.007 0.000 0.986 130 R CA -0.405 55.718 56.100 0.039 0.000 0.847 130 R CB 0.394 30.704 30.300 0.017 0.000 1.111 130 R HN 0.506 nan 8.270 nan 0.000 0.452 131 F N 2.778 122.777 119.950 0.082 0.000 2.410 131 F HA 0.209 4.736 4.527 -0.000 0.000 0.348 131 F C 0.705 176.547 175.800 0.070 0.000 1.106 131 F CA -0.449 57.609 58.000 0.097 0.000 1.163 131 F CB 1.006 40.112 39.000 0.176 0.000 1.129 131 F HN 0.534 nan 8.300 nan 0.000 0.516 132 N N 2.209 121.021 118.700 0.186 0.000 2.414 132 N HA 0.154 4.894 4.740 -0.000 0.000 0.256 132 N C -0.435 175.154 175.510 0.131 0.000 1.029 132 N CA 0.020 53.140 53.050 0.117 0.000 0.948 132 N CB 0.330 38.847 38.487 0.050 0.000 1.102 132 N HN 0.562 nan 8.380 nan 0.000 0.496 133 D N 1.641 122.112 120.400 0.120 0.000 2.751 133 D HA -0.226 4.414 4.640 -0.000 0.000 0.233 133 D C -0.711 175.637 176.300 0.080 0.000 1.149 133 D CA 0.407 54.464 54.000 0.096 0.000 0.682 133 D CB -0.961 39.882 40.800 0.071 0.000 1.068 133 D HN 0.552 nan 8.370 nan 0.000 0.429 134 L N 0.397 121.675 121.223 0.091 0.000 2.525 134 L HA 0.280 4.620 4.340 -0.000 0.000 0.278 134 L C 0.193 177.011 176.870 -0.088 0.000 1.218 134 L CA 0.765 55.576 54.840 -0.047 0.000 0.878 134 L CB 0.416 42.365 42.059 -0.183 0.000 1.127 134 L HN 0.154 nan 8.230 nan 0.000 0.492 135 R N 4.383 124.776 120.500 -0.179 0.000 2.651 135 R HA 0.440 4.780 4.340 -0.000 0.000 0.278 135 R C -1.545 174.616 176.300 -0.231 0.000 1.010 135 R CA -0.662 55.400 56.100 -0.064 0.000 0.896 135 R CB 1.461 31.786 30.300 0.043 0.000 1.211 135 R HN 0.444 nan 8.270 nan 0.000 0.456 136 F N 1.425 121.383 119.950 0.013 0.000 2.391 136 F HA 0.218 4.745 4.527 -0.000 0.000 0.359 136 F C 1.216 177.044 175.800 0.047 0.000 1.122 136 F CA -0.485 57.516 58.000 0.002 0.000 1.120 136 F CB 1.402 40.444 39.000 0.070 0.000 1.142 136 F HN 0.239 nan 8.300 nan 0.000 0.483 137 V N 2.270 122.253 119.914 0.115 0.000 2.581 137 V HA 0.150 4.270 4.120 -0.000 0.000 0.240 137 V C 1.562 177.729 176.094 0.122 0.000 1.054 137 V CA 0.754 63.110 62.300 0.094 0.000 1.076 137 V CB -0.685 31.152 31.823 0.023 0.000 0.748 137 V HN 0.824 nan 8.190 nan 0.000 0.474 138 G N 0.834 109.702 108.800 0.112 0.000 2.544 138 G HA2 0.314 4.274 3.960 -0.000 0.000 0.242 138 G HA3 0.314 4.274 3.960 -0.000 0.000 0.242 138 G C -0.153 174.958 174.900 0.352 0.000 1.247 138 G CA -0.311 44.891 45.100 0.168 0.000 0.840 138 G HN 0.428 nan 8.290 nan 0.000 0.578 139 R N 0.073 120.726 120.500 0.255 0.000 2.500 139 R HA 0.390 4.730 4.340 -0.000 0.000 0.277 139 R C 1.282 177.603 176.300 0.036 0.000 1.026 139 R CA -0.008 56.184 56.100 0.152 0.000 1.058 139 R CB 1.244 31.575 30.300 0.051 0.000 1.078 139 R HN 0.569 nan 8.270 nan 0.000 0.509 140 S N 0.031 115.476 115.700 -0.424 0.000 2.517 140 S HA 0.234 4.704 4.470 -0.000 0.000 0.214 140 S C 0.736 175.101 174.600 -0.391 0.000 0.991 140 S CA 0.100 57.766 58.200 -0.890 0.000 0.906 140 S CB 0.270 62.582 63.200 -1.480 0.000 0.789 140 S HN 1.025 nan 8.310 nan 0.000 0.513 141 G N 1.552 110.218 108.800 -0.222 0.000 2.911 141 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.686 141 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.686 141 G C -0.626 174.187 174.900 -0.146 0.000 1.136 141 G CA -0.737 44.279 45.100 -0.141 0.000 0.764 141 G HN 0.541 nan 8.290 nan 0.000 0.626 142 R N 0.963 121.401 120.500 -0.104 0.000 2.538 142 R HA 0.293 4.633 4.340 -0.000 0.000 0.273 142 R C 1.742 177.971 176.300 -0.117 0.000 0.967 142 R CA 1.805 57.842 56.100 -0.105 0.000 1.101 142 R CB -0.223 30.033 30.300 -0.072 0.000 0.908 142 R HN 2.481 nan 8.270 nan 0.000 0.411 143 G N 3.127 111.843 108.800 -0.139 0.000 2.337 143 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.290 143 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.290 143 G C -0.307 174.514 174.900 -0.132 0.000 1.003 143 G CA 1.088 46.110 45.100 -0.129 0.000 0.825 143 G HN 0.594 nan 8.290 nan 0.000 0.509 144 K N -0.649 119.649 120.400 -0.170 0.000 2.395 144 K HA 0.719 5.039 4.320 -0.000 0.000 0.247 144 K C -0.108 176.342 176.600 -0.251 0.000 0.973 144 K CA -0.177 56.003 56.287 -0.178 0.000 0.828 144 K CB 2.120 34.519 32.500 -0.169 0.000 1.272 144 K HN 0.419 nan 8.250 nan 0.000 0.439 145 S N 0.427 115.992 115.700 -0.226 0.000 2.599 145 S HA 0.574 5.044 4.470 -0.000 0.000 0.287 145 S C -0.746 173.716 174.600 -0.229 0.000 1.105 145 S CA -0.865 57.173 58.200 -0.271 0.000 0.899 145 S CB 0.660 63.754 63.200 -0.177 0.000 1.100 145 S HN 0.409 nan 8.310 nan 0.000 0.482 146 F N 1.020 120.879 119.950 -0.152 0.000 2.382 146 F HA 0.427 4.954 4.527 -0.000 0.000 0.331 146 F C 1.143 176.837 175.800 -0.178 0.000 1.121 146 F CA -0.308 57.611 58.000 -0.135 0.000 1.183 146 F CB 1.450 40.377 39.000 -0.121 0.000 1.207 146 F HN 0.496 nan 8.300 nan 0.000 0.555 147 T N 4.130 118.730 114.554 0.077 0.000 2.771 147 T HA 0.460 4.810 4.350 -0.000 0.000 0.281 147 T C -0.216 174.410 174.700 -0.123 0.000 0.982 147 T CA -0.592 61.424 62.100 -0.141 0.000 0.978 147 T CB 0.582 69.293 68.868 -0.261 0.000 0.930 147 T HN 0.259 nan 8.240 nan 0.000 0.447 148 L N 2.696 123.836 121.223 -0.138 0.000 2.357 148 L HA 0.515 4.855 4.340 -0.000 0.000 0.273 148 L C 0.497 177.333 176.870 -0.057 0.000 1.080 148 L CA -0.690 54.101 54.840 -0.082 0.000 0.803 148 L CB 1.129 43.167 42.059 -0.035 0.000 1.174 148 L HN 0.526 nan 8.230 nan 0.000 0.443 149 T N 3.426 117.943 114.554 -0.061 0.000 2.809 149 T HA 0.540 4.890 4.350 -0.000 0.000 0.296 149 T C -0.205 174.473 174.700 -0.037 0.000 1.015 149 T CA -0.235 61.839 62.100 -0.044 0.000 0.954 149 T CB 0.626 69.464 68.868 -0.050 0.000 0.950 149 T HN 0.252 nan 8.240 nan 0.000 0.450 150 I N 3.355 123.907 120.570 -0.030 0.000 2.339 150 I HA 0.341 4.511 4.170 -0.000 0.000 0.290 150 I C 0.215 176.237 176.117 -0.159 0.000 0.994 150 I CA -0.463 60.814 61.300 -0.038 0.000 1.191 150 I CB 1.528 39.523 38.000 -0.009 0.000 1.343 150 I HN 0.468 nan 8.210 nan 0.000 0.458 151 T N 5.735 120.197 114.554 -0.153 0.000 2.792 151 T HA 0.453 4.803 4.350 -0.000 0.000 0.280 151 T C -0.294 174.201 174.700 -0.343 0.000 0.990 151 T CA -0.498 61.398 62.100 -0.341 0.000 0.960 151 T CB 1.799 70.394 68.868 -0.456 0.000 0.939 151 T HN 0.135 nan 8.240 nan 0.000 0.439 152 V N 4.180 123.844 119.914 -0.415 0.000 2.357 152 V HA 0.358 4.478 4.120 -0.000 0.000 0.284 152 V C -0.555 175.413 176.094 -0.210 0.000 1.018 152 V CA -0.790 61.390 62.300 -0.200 0.000 0.841 152 V CB 0.643 32.352 31.823 -0.190 0.000 0.991 152 V HN 0.862 nan 8.190 nan 0.000 0.437 153 F N 4.169 124.123 119.950 0.007 0.000 2.661 153 F HA 0.261 4.788 4.527 -0.000 0.000 0.356 153 F C 1.392 177.210 175.800 0.029 0.000 1.244 153 F CA -0.269 57.740 58.000 0.016 0.000 1.290 153 F CB -0.158 38.847 39.000 0.007 0.000 1.677 153 F HN 0.565 nan 8.300 nan 0.000 0.649 154 T N -2.034 112.587 114.554 0.112 0.000 2.893 154 T HA 0.435 4.785 4.350 -0.000 0.000 0.279 154 T C -0.071 174.678 174.700 0.081 0.000 0.991 154 T CA -1.189 60.970 62.100 0.099 0.000 0.950 154 T CB 1.302 70.221 68.868 0.086 0.000 1.223 154 T HN 0.171 nan 8.240 nan 0.000 0.585 155 N N 2.712 121.451 118.700 0.066 0.000 2.518 155 N HA 0.389 5.129 4.740 -0.000 0.000 0.254 155 N C -2.175 173.358 175.510 0.039 0.000 0.979 155 N CA -0.920 52.163 53.050 0.054 0.000 0.930 155 N CB 1.312 39.830 38.487 0.052 0.000 1.152 155 N HN 0.659 nan 8.380 nan 0.000 0.505 156 P HA 0.487 nan 4.420 nan 0.000 0.279 156 P C -2.867 174.437 177.300 0.007 0.000 1.276 156 P CA -1.263 61.852 63.100 0.024 0.000 0.801 156 P CB 0.114 31.824 31.700 0.016 0.000 1.127 157 P HA 0.185 nan 4.420 nan 0.000 0.269 157 P C -0.634 176.606 177.300 -0.100 0.000 1.215 157 P CA 0.164 63.180 63.100 -0.139 0.000 0.780 157 P CB 0.347 31.864 31.700 -0.304 0.000 0.898 158 Q N 0.488 120.227 119.800 -0.102 0.000 2.316 158 Q HA 0.561 4.901 4.340 -0.000 0.000 0.264 158 Q C -1.079 174.826 176.000 -0.157 0.000 0.987 158 Q CA -0.904 54.893 55.803 -0.011 0.000 0.852 158 Q CB 1.886 30.756 28.738 0.220 0.000 1.287 158 Q HN 0.161 nan 8.270 nan 0.000 0.448 159 V N 1.003 120.859 119.914 -0.096 0.000 2.680 159 V HA 0.847 4.967 4.120 -0.000 0.000 0.309 159 V C -0.843 175.212 176.094 -0.065 0.000 1.052 159 V CA -0.772 61.445 62.300 -0.139 0.000 0.908 159 V CB 1.793 33.557 31.823 -0.098 0.000 1.001 159 V HN 0.836 nan 8.190 nan 0.000 0.431 160 A N 2.494 125.255 122.820 -0.097 0.000 2.381 160 A HA 0.838 5.158 4.320 -0.000 0.000 0.299 160 A C -0.106 177.501 177.584 0.038 0.000 1.049 160 A CA -0.406 51.636 52.037 0.008 0.000 0.715 160 A CB 1.614 20.616 19.000 0.003 0.000 1.222 160 A HN 0.937 nan 8.150 nan 0.000 0.428 161 T N -0.778 113.831 114.554 0.092 0.000 2.927 161 T HA 0.632 4.982 4.350 -0.000 0.000 0.281 161 T C -0.528 174.299 174.700 0.212 0.000 0.998 161 T CA -0.569 61.587 62.100 0.093 0.000 1.019 161 T CB 1.216 70.115 68.868 0.052 0.000 1.061 161 T HN 0.800 nan 8.240 nan 0.000 0.518 162 Y N 1.170 121.465 120.300 -0.008 0.000 2.373 162 Y HA 0.321 4.871 4.550 -0.000 0.000 0.327 162 Y C -0.720 175.167 175.900 -0.022 0.000 1.036 162 Y CA -1.153 56.978 58.100 0.053 0.000 1.265 162 Y CB 0.769 39.277 38.460 0.079 0.000 1.108 162 Y HN 0.848 nan 8.280 nan 0.000 0.471 163 H N 4.558 123.781 119.070 0.254 0.000 2.562 163 H HA 0.343 4.899 4.556 -0.000 0.000 0.352 163 H C 0.019 175.352 175.328 0.009 0.000 1.125 163 H CA 0.419 56.523 56.048 0.093 0.000 1.379 163 H CB 0.728 30.547 29.762 0.094 0.000 1.464 163 H HN 0.669 nan 8.280 nan 0.000 0.563 164 R N 1.264 121.780 120.500 0.025 0.000 3.322 164 R HA -0.254 4.086 4.340 -0.000 0.000 0.253 164 R C 0.603 176.803 176.300 -0.167 0.000 0.987 164 R CA 0.382 56.458 56.100 -0.040 0.000 0.666 164 R CB -1.452 28.867 30.300 0.032 0.000 1.072 164 R HN 0.735 nan 8.270 nan 0.000 0.447 165 A N 0.203 122.787 122.820 -0.394 0.000 1.975 165 A HA 0.243 4.563 4.320 -0.000 0.000 0.215 165 A C 1.027 178.348 177.584 -0.438 0.000 1.170 165 A CA 1.127 52.692 52.037 -0.787 0.000 0.656 165 A CB 0.486 18.634 19.000 -1.421 0.000 0.821 165 A HN 0.453 nan 8.150 nan 0.000 0.449 166 I N -1.492 118.886 120.570 -0.320 0.000 2.771 166 I HA 0.282 4.452 4.170 -0.000 0.000 0.291 166 I C -1.650 174.319 176.117 -0.248 0.000 1.527 166 I CA -0.765 60.366 61.300 -0.280 0.000 1.024 166 I CB 1.819 39.541 38.000 -0.463 0.000 1.388 166 I HN 0.061 nan 8.210 nan 0.000 0.447 167 K N 7.866 128.164 120.400 -0.171 0.000 2.213 167 K HA 0.580 4.900 4.320 -0.000 0.000 0.270 167 K C -1.557 175.012 176.600 -0.051 0.000 1.002 167 K CA -0.592 55.578 56.287 -0.195 0.000 0.868 167 K CB 1.081 33.466 32.500 -0.192 0.000 1.093 167 K HN 0.457 nan 8.250 nan 0.000 0.454 168 I N 4.714 125.204 120.570 -0.135 0.000 2.389 168 I HA 0.224 4.394 4.170 -0.000 0.000 0.288 168 I C 0.166 176.304 176.117 0.035 0.000 0.999 168 I CA -0.343 60.978 61.300 0.035 0.000 1.129 168 I CB 1.143 39.241 38.000 0.163 0.000 1.288 168 I HN 0.841 nan 8.210 nan 0.000 0.444 169 T N 2.067 116.684 114.554 0.105 0.000 2.907 169 T HA 0.498 4.848 4.350 -0.000 0.000 0.290 169 T C 0.970 175.690 174.700 0.034 0.000 1.066 169 T CA -0.618 61.530 62.100 0.079 0.000 1.012 169 T CB 2.141 71.124 68.868 0.192 0.000 1.184 169 T HN 0.104 nan 8.240 nan 0.000 0.522 170 V N 0.762 120.685 119.914 0.016 0.000 2.490 170 V HA -0.080 4.039 4.120 -0.000 0.000 0.250 170 V C 1.771 177.838 176.094 -0.045 0.000 1.061 170 V CA 2.115 64.411 62.300 -0.007 0.000 1.064 170 V CB -0.616 31.205 31.823 -0.002 0.000 0.670 170 V HN 0.878 nan 8.190 nan 0.000 0.461 171 D N -1.160 119.211 120.400 -0.048 0.000 2.324 171 D HA 0.311 4.951 4.640 -0.000 0.000 0.212 171 D C 1.110 177.287 176.300 -0.206 0.000 0.984 171 D CA 1.158 55.100 54.000 -0.098 0.000 0.885 171 D CB 0.372 41.138 40.800 -0.057 0.000 0.996 171 D HN 0.485 nan 8.370 nan 0.000 0.505 172 G N 0.803 109.459 108.800 -0.241 0.000 2.828 172 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.463 172 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.463 172 G C -2.551 171.947 174.900 -0.669 0.000 1.394 172 G CA -1.080 43.657 45.100 -0.605 0.000 0.862 172 G HN -0.022 nan 8.290 nan 0.000 0.540 173 P HA 0.281 nan 4.420 nan 0.000 0.262 173 P C 0.172 177.378 177.300 -0.156 0.000 1.182 173 P CA 0.664 63.565 63.100 -0.332 0.000 0.761 173 P CB 0.350 31.928 31.700 -0.203 0.000 0.795 174 R N 1.949 122.430 120.500 -0.032 0.000 2.604 174 R HA 0.286 4.626 4.340 -0.000 0.000 0.281 174 R C -0.553 175.744 176.300 -0.004 0.000 1.020 174 R CA -0.969 55.112 56.100 -0.032 0.000 0.899 174 R CB 1.681 31.964 30.300 -0.030 0.000 1.205 174 R HN 0.324 nan 8.270 nan 0.000 0.450 175 E N 4.179 124.372 120.200 -0.012 0.000 2.376 175 E HA 0.096 4.446 4.350 -0.000 0.000 0.266 175 E C -1.862 174.737 176.600 -0.002 0.000 1.009 175 E CA -1.152 55.247 56.400 -0.003 0.000 0.902 175 E CB 0.523 30.219 29.700 -0.006 0.000 0.972 175 E HN 0.208 nan 8.360 nan 0.000 0.439 176 P HA -0.009 nan 4.420 nan 0.000 0.269 176 P C -1.126 176.173 177.300 -0.002 0.000 1.211 176 P CA 0.264 63.365 63.100 0.001 0.000 0.781 176 P CB 0.312 32.014 31.700 0.002 0.000 0.877 177 R N -0.584 119.914 120.500 -0.004 0.000 2.575 177 R HA 0.820 5.160 4.340 -0.000 0.000 0.293 177 R C -0.016 176.282 176.300 -0.004 0.000 0.983 177 R CA -0.843 55.254 56.100 -0.005 0.000 0.887 177 R CB 1.381 31.676 30.300 -0.007 0.000 1.184 177 R HN 0.776 nan 8.270 nan 0.000 0.445 178 R N 0.000 120.498 120.500 -0.003 0.000 2.786 178 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 178 R CA 0.000 56.098 56.100 -0.004 0.000 0.921 178 R CB 0.000 30.297 30.300 -0.005 0.000 0.687 178 R HN 0.000 nan 8.270 nan 0.000 0.535