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 3n1o_1_C DATA FIRST_RESID 43 DATA SEQUENCE KLVPLAYKQF SPNVPEKTLG ASGRYEGKIA RSSERFKELT PNYNPDIIFK DATA SEQUENCE DEENTGADRL MTQRCKDRLN SLAISVMNQW PGVKLRVTEG WDEDGHHSEE DATA SEQUENCE SLHYEGRAVD ITTSDRDRNK YGLLARLAVE AGFDWVYYES KAHVHCSVKS DATA SEQUENCE E 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 43 K HA 0.000 nan 4.320 nan 0.000 0.191 43 K C 0.000 176.594 176.600 -0.009 0.000 0.988 43 K CA 0.000 56.280 56.287 -0.012 0.000 0.838 43 K CB 0.000 32.490 32.500 -0.016 0.000 1.064 44 L N 3.333 124.548 121.223 -0.014 0.000 2.276 44 L HA 0.432 4.773 4.340 0.001 0.000 0.286 44 L C -0.208 176.667 176.870 0.009 0.000 1.024 44 L CA -1.096 53.739 54.840 -0.007 0.000 0.826 44 L CB 1.741 43.787 42.059 -0.022 0.000 1.211 44 L HN -0.186 nan 8.230 nan 0.000 0.422 45 V N 5.340 125.265 119.914 0.017 0.000 2.530 45 V HA 0.215 4.336 4.120 0.001 0.000 0.282 45 V C -1.575 174.547 176.094 0.047 0.000 1.048 45 V CA -1.311 61.008 62.300 0.031 0.000 0.997 45 V CB 0.777 32.615 31.823 0.025 0.000 0.987 45 V HN 0.608 nan 8.190 nan 0.000 0.477 46 P HA 0.118 nan 4.420 nan 0.000 0.272 46 P C -0.777 176.583 177.300 0.101 0.000 1.254 46 P CA -0.346 62.814 63.100 0.100 0.000 0.795 46 P CB 0.727 32.508 31.700 0.135 0.000 1.022 47 L N 0.123 121.430 121.223 0.140 0.000 2.292 47 L HA 0.351 4.691 4.340 0.001 0.000 0.284 47 L C 0.911 177.932 176.870 0.252 0.000 1.065 47 L CA -0.621 54.315 54.840 0.161 0.000 0.806 47 L CB 0.885 43.043 42.059 0.164 0.000 1.175 47 L HN 0.480 nan 8.230 nan 0.000 0.431 48 A N 3.961 126.858 122.820 0.127 0.000 2.483 48 A HA 0.006 4.326 4.320 0.001 0.000 0.238 48 A C -0.395 177.182 177.584 -0.012 0.000 1.070 48 A CA -0.123 51.953 52.037 0.065 0.000 0.770 48 A CB -0.163 18.833 19.000 -0.005 0.000 1.008 48 A HN 0.574 nan 8.150 nan 0.000 0.497 49 Y N 2.140 122.161 120.300 -0.465 0.000 2.881 49 Y HA 0.043 4.593 4.550 0.000 0.000 0.335 49 Y C 1.078 176.724 175.900 -0.423 0.000 1.263 49 Y CA 1.183 58.677 58.100 -1.010 0.000 1.572 49 Y CB 0.185 38.152 38.460 -0.823 0.000 1.237 49 Y HN 0.869 nan 8.280 nan 0.000 0.568 50 K N 2.080 122.048 120.400 -0.719 0.000 3.553 50 K HA -0.296 4.024 4.320 0.001 0.000 0.303 50 K C 0.015 176.642 176.600 0.044 0.000 1.327 50 K CA 1.238 57.261 56.287 -0.440 0.000 0.983 50 K CB -1.218 30.918 32.500 -0.606 0.000 1.275 50 K HN 0.940 nan 8.250 nan 0.000 0.453 51 Q N 0.190 119.988 119.800 -0.003 0.000 2.306 51 Q HA 0.455 4.795 4.340 0.001 0.000 0.241 51 Q C -0.588 175.484 176.000 0.120 0.000 0.948 51 Q CA -0.466 55.298 55.803 -0.065 0.000 0.886 51 Q CB 0.546 29.241 28.738 -0.071 0.000 1.227 51 Q HN 0.139 nan 8.270 nan 0.000 0.457 52 F N -0.201 119.777 119.950 0.047 0.000 2.557 52 F HA 0.539 5.066 4.527 0.000 0.000 0.316 52 F C -0.811 174.872 175.800 -0.196 0.000 1.141 52 F CA -1.028 56.855 58.000 -0.196 0.000 0.922 52 F CB 1.643 40.343 39.000 -0.500 0.000 1.194 52 F HN 0.307 nan 8.300 nan 0.000 0.443 53 S N 4.738 120.379 115.700 -0.099 0.000 2.478 53 S HA 0.673 5.143 4.470 0.001 0.000 0.312 53 S C -2.638 171.990 174.600 0.046 0.000 1.094 53 S CA -1.668 56.532 58.200 -0.001 0.000 1.081 53 S CB 1.390 64.590 63.200 -0.000 0.000 1.007 53 S HN 0.565 nan 8.310 nan 0.000 0.475 54 P HA 0.177 nan 4.420 nan 0.000 0.274 54 P C -0.470 177.025 177.300 0.326 0.000 1.256 54 P CA -0.412 62.819 63.100 0.219 0.000 0.795 54 P CB 0.371 32.206 31.700 0.224 0.000 1.038 55 N N 0.204 119.031 118.700 0.212 0.000 2.906 55 N HA 0.126 4.866 4.740 0.001 0.000 0.282 55 N C -0.233 175.502 175.510 0.374 0.000 1.293 55 N CA -0.220 52.955 53.050 0.208 0.000 1.059 55 N CB -1.045 37.447 38.487 0.010 0.000 1.388 55 N HN 0.177 nan 8.380 nan 0.000 0.533 56 V N -3.111 117.100 119.914 0.496 0.000 3.155 56 V HA 0.801 4.922 4.120 0.001 0.000 0.313 56 V C -2.612 173.648 176.094 0.277 0.000 1.162 56 V CA -2.648 59.851 62.300 0.333 0.000 1.048 56 V CB 1.533 33.461 31.823 0.176 0.000 1.092 56 V HN -0.093 nan 8.190 nan 0.000 0.447 57 P HA 0.216 nan 4.420 nan 0.000 0.271 57 P C 0.698 177.594 177.300 -0.673 0.000 1.218 57 P CA 0.040 62.926 63.100 -0.357 0.000 0.780 57 P CB 0.671 32.210 31.700 -0.269 0.000 0.901 58 E N 2.308 121.680 120.200 -1.380 0.000 2.070 58 E HA -0.260 4.090 4.350 0.001 0.000 0.197 58 E C 0.844 176.979 176.600 -0.775 0.000 1.004 58 E CA 1.386 56.689 56.400 -1.828 0.000 0.805 58 E CB 0.005 28.472 29.700 -2.056 0.000 0.744 58 E HN 0.259 nan 8.360 nan 0.000 0.451 59 K N 0.849 120.944 120.400 -0.508 0.000 2.487 59 K HA 0.002 4.323 4.320 0.001 0.000 0.192 59 K C 0.884 177.378 176.600 -0.177 0.000 1.027 59 K CA 0.608 56.737 56.287 -0.265 0.000 1.054 59 K CB 0.078 32.465 32.500 -0.188 0.000 0.824 59 K HN 0.272 nan 8.250 nan 0.000 0.510 60 T N -1.843 112.596 114.554 -0.192 0.000 2.868 60 T HA 0.220 4.570 4.350 0.001 0.000 0.292 60 T C 1.631 176.293 174.700 -0.063 0.000 1.028 60 T CA -0.579 61.460 62.100 -0.102 0.000 1.059 60 T CB 1.015 69.837 68.868 -0.077 0.000 0.991 60 T HN -0.025 nan 8.240 nan 0.000 0.531 61 L N 1.761 122.965 121.223 -0.031 0.000 2.187 61 L HA 0.018 4.358 4.340 0.001 0.000 0.213 61 L C 2.877 179.751 176.870 0.007 0.000 1.100 61 L CA 1.588 56.421 54.840 -0.011 0.000 0.765 61 L CB -0.955 41.101 42.059 -0.004 0.000 0.904 61 L HN 1.010 nan 8.230 nan 0.000 0.437 62 G N -0.915 107.896 108.800 0.018 0.000 2.430 62 G HA2 0.049 4.010 3.960 0.001 0.000 0.216 62 G HA3 0.049 4.010 3.960 0.001 0.000 0.216 62 G C 1.303 176.252 174.900 0.082 0.000 1.146 62 G CA 0.703 45.834 45.100 0.051 0.000 0.793 62 G HN 0.457 nan 8.290 nan 0.000 0.537 63 A N 0.316 123.172 122.820 0.059 0.000 3.802 63 A HA 0.537 4.857 4.320 0.001 0.000 0.184 63 A C 2.032 179.655 177.584 0.065 0.000 1.893 63 A CA 1.186 53.285 52.037 0.103 0.000 1.357 63 A CB -0.344 18.614 19.000 -0.071 0.000 1.178 63 A HN 0.145 nan 8.150 nan 0.000 0.371 64 S N -0.898 114.791 115.700 -0.018 0.000 2.539 64 S HA 0.463 4.934 4.470 0.001 0.000 0.221 64 S C 0.748 175.331 174.600 -0.027 0.000 0.987 64 S CA 0.623 58.829 58.200 0.009 0.000 0.929 64 S CB -0.116 63.105 63.200 0.035 0.000 0.832 64 S HN 1.840 nan 8.310 nan 0.000 0.492 65 G N 2.168 110.932 108.800 -0.059 0.000 2.855 65 G HA2 -0.235 3.726 3.960 0.001 0.000 0.352 65 G HA3 -0.235 3.726 3.960 0.001 0.000 0.352 65 G C -0.586 174.292 174.900 -0.038 0.000 1.415 65 G CA -0.936 44.137 45.100 -0.044 0.000 0.871 65 G HN 0.428 nan 8.290 nan 0.000 0.543 66 R N -0.836 119.654 120.500 -0.017 0.000 2.697 66 R HA 0.233 4.574 4.340 0.001 0.000 0.265 66 R C 0.438 176.774 176.300 0.059 0.000 1.009 66 R CA 0.160 56.269 56.100 0.016 0.000 1.099 66 R CB 0.219 30.528 30.300 0.014 0.000 0.965 66 R HN 0.597 nan 8.270 nan 0.000 0.428 67 Y N 1.550 121.829 120.300 -0.034 0.000 2.346 67 Y HA -0.009 4.541 4.550 0.000 0.000 0.330 67 Y C 0.729 176.637 175.900 0.014 0.000 1.178 67 Y CA 0.158 58.255 58.100 -0.006 0.000 1.331 67 Y CB 0.923 39.385 38.460 0.004 0.000 1.253 67 Y HN 0.586 nan 8.280 nan 0.000 0.529 68 E N 3.544 123.403 120.200 -0.568 0.000 2.473 68 E HA 0.297 4.647 4.350 0.001 0.000 0.204 68 E C 0.567 176.885 176.600 -0.471 0.000 0.994 68 E CA 0.670 56.842 56.400 -0.380 0.000 0.945 68 E CB 0.563 30.125 29.700 -0.231 0.000 0.990 68 E HN 0.908 nan 8.360 nan 0.000 0.493 69 G N 1.607 109.794 108.800 -1.022 0.000 2.440 69 G HA2 -0.134 3.827 3.960 0.001 0.000 0.684 69 G HA3 -0.134 3.827 3.960 0.001 0.000 0.684 69 G C -0.913 173.845 174.900 -0.238 0.000 1.309 69 G CA -0.977 43.849 45.100 -0.458 0.000 0.931 69 G HN -0.036 nan 8.290 nan 0.000 0.612 70 K N -0.570 119.881 120.400 0.085 0.000 2.258 70 K HA 0.524 4.845 4.320 0.001 0.000 0.264 70 K C 0.171 176.870 176.600 0.165 0.000 1.007 70 K CA -0.018 56.392 56.287 0.206 0.000 0.941 70 K CB 0.982 33.568 32.500 0.144 0.000 0.966 70 K HN 0.394 nan 8.250 nan 0.000 0.480 71 I N 1.600 122.349 120.570 0.299 0.000 2.406 71 I HA 0.294 4.465 4.170 0.001 0.000 0.290 71 I C -0.283 176.104 176.117 0.450 0.000 0.999 71 I CA -0.602 60.853 61.300 0.258 0.000 1.124 71 I CB 1.848 39.915 38.000 0.113 0.000 1.289 71 I HN 0.664 nan 8.210 nan 0.000 0.441 72 A N 6.268 129.249 122.820 0.267 0.000 2.313 72 A HA 0.586 4.906 4.320 0.001 0.000 0.323 72 A C 0.998 178.570 177.584 -0.021 0.000 1.133 72 A CA -0.701 51.496 52.037 0.266 0.000 0.847 72 A CB 1.139 20.201 19.000 0.103 0.000 1.308 72 A HN 0.772 nan 8.150 nan 0.000 0.475 73 R N 0.491 120.864 120.500 -0.211 0.000 2.159 73 R HA -0.089 4.252 4.340 0.001 0.000 0.237 73 R C 1.187 177.186 176.300 -0.502 0.000 1.131 73 R CA 1.629 57.173 56.100 -0.928 0.000 0.982 73 R CB -0.424 29.511 30.300 -0.608 0.000 0.868 73 R HN 0.632 nan 8.270 nan 0.000 0.453 74 S N 0.481 116.059 115.700 -0.203 0.000 2.727 74 S HA 0.027 4.497 4.470 0.001 0.000 0.226 74 S C 0.590 175.159 174.600 -0.053 0.000 0.963 74 S CA -0.000 58.140 58.200 -0.100 0.000 0.950 74 S CB 0.113 63.282 63.200 -0.052 0.000 0.779 74 S HN 0.100 nan 8.310 nan 0.000 0.532 75 S N 1.110 116.781 115.700 -0.048 0.000 2.607 75 S HA 0.276 4.747 4.470 0.001 0.000 0.303 75 S C 1.152 175.792 174.600 0.067 0.000 1.086 75 S CA -0.779 57.435 58.200 0.023 0.000 0.995 75 S CB 1.085 64.314 63.200 0.048 0.000 1.084 75 S HN 0.374 nan 8.310 nan 0.000 0.507 76 E N 3.300 123.525 120.200 0.043 0.000 2.072 76 E HA -0.104 4.246 4.350 0.001 0.000 0.190 76 E C 1.456 178.075 176.600 0.032 0.000 0.982 76 E CA 0.980 57.401 56.400 0.036 0.000 0.803 76 E CB -0.337 29.370 29.700 0.012 0.000 0.755 76 E HN 0.591 nan 8.360 nan 0.000 0.453 77 R N -0.351 120.159 120.500 0.018 0.000 2.189 77 R HA 0.043 4.383 4.340 0.001 0.000 0.218 77 R C 2.180 178.452 176.300 -0.046 0.000 1.074 77 R CA 0.971 57.057 56.100 -0.024 0.000 0.991 77 R CB -0.551 29.725 30.300 -0.040 0.000 0.883 77 R HN 0.183 nan 8.270 nan 0.000 0.457 78 F N 1.782 121.638 119.950 -0.156 0.000 2.161 78 F HA -0.219 4.309 4.527 0.000 0.000 0.300 78 F C 1.564 177.261 175.800 -0.172 0.000 1.089 78 F CA 1.569 59.432 58.000 -0.228 0.000 1.282 78 F CB 0.100 38.974 39.000 -0.211 0.000 1.010 78 F HN -0.198 nan 8.300 nan 0.000 0.485 79 K N 0.267 120.662 120.400 -0.009 0.000 2.281 79 K HA -0.177 4.144 4.320 0.001 0.000 0.203 79 K C 1.768 178.266 176.600 -0.169 0.000 1.046 79 K CA 1.614 57.859 56.287 -0.070 0.000 0.938 79 K CB -0.189 32.321 32.500 0.017 0.000 0.737 79 K HN 0.437 nan 8.250 nan 0.000 0.458 80 E N 0.033 120.123 120.200 -0.184 0.000 2.385 80 E HA 0.029 4.379 4.350 0.001 0.000 0.194 80 E C 0.077 176.532 176.600 -0.241 0.000 1.013 80 E CA -0.136 56.160 56.400 -0.173 0.000 0.866 80 E CB 0.208 29.832 29.700 -0.127 0.000 0.832 80 E HN 0.196 nan 8.360 nan 0.000 0.500 81 L N 1.241 122.233 121.223 -0.386 0.000 2.473 81 L HA 0.050 4.390 4.340 0.001 0.000 0.265 81 L C 0.472 177.125 176.870 -0.362 0.000 1.243 81 L CA 0.441 55.017 54.840 -0.440 0.000 0.822 81 L CB 0.210 41.830 42.059 -0.732 0.000 1.101 81 L HN 0.082 nan 8.230 nan 0.000 0.507 82 T N -1.222 113.152 114.554 -0.300 0.000 3.143 82 T HA 0.420 4.770 4.350 0.001 0.000 0.312 82 T C -2.738 171.801 174.700 -0.268 0.000 0.986 82 T CA -1.807 60.150 62.100 -0.238 0.000 1.024 82 T CB 1.603 70.373 68.868 -0.163 0.000 1.030 82 T HN 0.174 nan 8.240 nan 0.000 0.448 83 P HA 0.257 nan 4.420 nan 0.000 0.271 83 P C -0.411 176.460 177.300 -0.715 0.000 1.226 83 P CA -0.233 62.552 63.100 -0.524 0.000 0.765 83 P CB 0.279 31.616 31.700 -0.604 0.000 0.835 84 N N 2.265 120.630 118.700 -0.558 0.000 2.411 84 N HA 0.112 4.853 4.740 0.001 0.000 0.259 84 N C -0.406 174.846 175.510 -0.430 0.000 1.103 84 N CA -0.249 52.592 53.050 -0.348 0.000 0.954 84 N CB 0.160 38.637 38.487 -0.017 0.000 1.085 84 N HN 0.348 nan 8.380 nan 0.000 0.485 85 Y N 1.408 121.706 120.300 -0.002 0.000 2.636 85 Y HA 0.233 4.784 4.550 0.001 0.000 0.260 85 Y C 0.420 176.365 175.900 0.076 0.000 1.177 85 Y CA -0.795 57.312 58.100 0.012 0.000 1.209 85 Y CB -0.566 37.891 38.460 -0.005 0.000 1.166 85 Y HN 0.555 nan 8.280 nan 0.000 0.531 86 N N 3.778 122.613 118.700 0.225 0.000 2.374 86 N HA -0.056 4.685 4.740 0.001 0.000 0.269 86 N C -1.509 174.121 175.510 0.200 0.000 1.310 86 N CA -0.850 52.313 53.050 0.188 0.000 0.877 86 N CB 0.991 39.577 38.487 0.166 0.000 1.096 86 N HN 0.108 nan 8.380 nan 0.000 0.484 87 P HA -0.068 nan 4.420 nan 0.000 0.222 87 P C -0.148 177.217 177.300 0.109 0.000 1.147 87 P CA 0.943 64.120 63.100 0.127 0.000 0.790 87 P CB 0.382 32.135 31.700 0.088 0.000 0.780 88 D N -0.077 120.380 120.400 0.095 0.000 2.323 88 D HA 0.155 4.795 4.640 0.001 0.000 0.239 88 D C 0.698 177.029 176.300 0.052 0.000 1.129 88 D CA 0.397 54.438 54.000 0.068 0.000 0.865 88 D CB 0.241 41.075 40.800 0.057 0.000 0.913 88 D HN 0.321 nan 8.370 nan 0.000 0.517 89 I N 1.315 121.926 120.570 0.070 0.000 2.498 89 I HA 0.186 4.356 4.170 0.001 0.000 0.290 89 I C -0.318 175.775 176.117 -0.040 0.000 1.032 89 I CA -0.906 60.372 61.300 -0.036 0.000 1.073 89 I CB 2.579 40.520 38.000 -0.098 0.000 1.251 89 I HN -0.335 nan 8.210 nan 0.000 0.426 90 I N 5.878 126.367 120.570 -0.135 0.000 2.337 90 I HA 0.212 4.383 4.170 0.001 0.000 0.291 90 I C -0.433 175.557 176.117 -0.212 0.000 1.046 90 I CA -0.055 61.202 61.300 -0.072 0.000 1.324 90 I CB -0.036 37.932 38.000 -0.053 0.000 1.409 90 I HN 0.320 nan 8.210 nan 0.000 0.494 91 F N 5.837 125.813 119.950 0.043 0.000 2.361 91 F HA 0.291 4.818 4.527 0.000 0.000 0.364 91 F C 1.545 177.368 175.800 0.039 0.000 1.120 91 F CA -0.469 57.558 58.000 0.044 0.000 1.102 91 F CB 1.304 40.340 39.000 0.059 0.000 1.183 91 F HN 0.474 nan 8.300 nan 0.000 0.476 92 K N 1.625 122.113 120.400 0.146 0.000 2.063 92 K HA -0.235 4.086 4.320 0.001 0.000 0.208 92 K C 0.260 176.932 176.600 0.121 0.000 1.048 92 K CA 1.542 57.888 56.287 0.099 0.000 0.928 92 K CB -0.102 32.430 32.500 0.053 0.000 0.713 92 K HN 0.701 nan 8.250 nan 0.000 0.442 93 D N 1.156 121.655 120.400 0.166 0.000 2.886 93 D HA -0.169 4.471 4.640 0.001 0.000 0.221 93 D C 0.189 176.539 176.300 0.082 0.000 1.227 93 D CA 0.897 54.977 54.000 0.134 0.000 0.746 93 D CB -0.811 40.070 40.800 0.135 0.000 0.935 93 D HN 0.476 nan 8.370 nan 0.000 0.399 94 E N 0.536 120.773 120.200 0.061 0.000 2.023 94 E HA -0.222 4.129 4.350 0.001 0.000 0.196 94 E C 1.482 178.101 176.600 0.032 0.000 1.003 94 E CA 1.319 57.737 56.400 0.032 0.000 0.809 94 E CB 0.002 29.704 29.700 0.003 0.000 0.755 94 E HN 0.494 nan 8.360 nan 0.000 0.449 95 E N 0.546 120.770 120.200 0.039 0.000 2.455 95 E HA -0.208 4.142 4.350 0.001 0.000 0.202 95 E C 0.788 177.408 176.600 0.033 0.000 1.045 95 E CA 0.336 56.756 56.400 0.034 0.000 0.872 95 E CB -0.611 29.108 29.700 0.031 0.000 0.792 95 E HN 0.391 nan 8.360 nan 0.000 0.542 96 N N 0.409 119.135 118.700 0.044 0.000 2.815 96 N HA -0.242 4.498 4.740 0.001 0.000 0.247 96 N C 0.605 176.144 175.510 0.048 0.000 1.030 96 N CA 1.278 54.355 53.050 0.046 0.000 0.881 96 N CB -1.053 37.456 38.487 0.036 0.000 1.134 96 N HN 0.374 nan 8.380 nan 0.000 0.582 97 T N -3.052 111.531 114.554 0.048 0.000 3.107 97 T HA 0.376 4.726 4.350 0.001 0.000 0.249 97 T C 1.481 176.229 174.700 0.081 0.000 1.096 97 T CA 1.082 63.216 62.100 0.056 0.000 1.012 97 T CB 0.236 69.125 68.868 0.036 0.000 0.977 97 T HN 0.634 nan 8.240 nan 0.000 0.527 98 G N 1.093 109.936 108.800 0.073 0.000 2.203 98 G HA2 -0.215 3.746 3.960 0.001 0.000 0.263 98 G HA3 -0.215 3.746 3.960 0.001 0.000 0.263 98 G C 1.061 176.013 174.900 0.087 0.000 1.012 98 G CA 0.170 45.306 45.100 0.060 0.000 0.749 98 G HN 1.007 nan 8.290 nan 0.000 0.512 99 A N -0.274 122.620 122.820 0.122 0.000 1.969 99 A HA 0.095 4.415 4.320 0.001 0.000 0.218 99 A C 2.013 179.738 177.584 0.235 0.000 1.169 99 A CA 2.133 54.295 52.037 0.209 0.000 0.635 99 A CB -0.311 18.703 19.000 0.023 0.000 0.810 99 A HN 0.404 nan 8.150 nan 0.000 0.445 100 D N -0.242 120.258 120.400 0.167 0.000 2.172 100 D HA -0.165 4.475 4.640 0.001 0.000 0.196 100 D C 2.106 178.499 176.300 0.156 0.000 0.999 100 D CA 1.285 55.429 54.000 0.239 0.000 0.856 100 D CB -0.223 40.788 40.800 0.350 0.000 0.934 100 D HN 0.488 nan 8.370 nan 0.000 0.453 101 R N -0.492 119.889 120.500 -0.199 0.000 2.235 101 R HA 0.088 4.428 4.340 0.001 0.000 0.213 101 R C 0.452 176.639 176.300 -0.189 0.000 1.059 101 R CA 0.098 55.887 56.100 -0.519 0.000 0.997 101 R CB -0.005 29.857 30.300 -0.730 0.000 0.884 101 R HN 0.196 nan 8.270 nan 0.000 0.462 102 L N 2.624 123.856 121.223 0.016 0.000 2.367 102 L HA 0.280 4.620 4.340 0.001 0.000 0.275 102 L C 0.296 177.190 176.870 0.039 0.000 1.129 102 L CA 0.121 54.968 54.840 0.012 0.000 0.839 102 L CB 0.766 42.921 42.059 0.159 0.000 1.133 102 L HN 0.138 nan 8.230 nan 0.000 0.453 103 M N 0.946 120.491 119.600 -0.091 0.000 3.147 103 M HA 0.427 4.907 4.480 0.001 0.000 0.276 103 M C -0.736 175.488 176.300 -0.127 0.000 1.211 103 M CA -0.925 54.343 55.300 -0.052 0.000 0.820 103 M CB 1.961 34.586 32.600 0.041 0.000 1.621 103 M HN 0.382 nan 8.290 nan 0.000 0.507 104 T N -1.353 113.147 114.554 -0.091 0.000 2.882 104 T HA 0.247 4.597 4.350 0.001 0.000 0.287 104 T C 0.726 175.371 174.700 -0.091 0.000 1.014 104 T CA -0.112 61.922 62.100 -0.110 0.000 1.049 104 T CB 1.591 70.407 68.868 -0.087 0.000 1.001 104 T HN 0.813 nan 8.240 nan 0.000 0.525 105 Q N 0.825 120.565 119.800 -0.100 0.000 2.133 105 Q HA -0.209 4.131 4.340 0.001 0.000 0.208 105 Q C 2.360 178.312 176.000 -0.080 0.000 0.991 105 Q CA 2.084 57.835 55.803 -0.086 0.000 0.867 105 Q CB -0.365 28.324 28.738 -0.081 0.000 0.911 105 Q HN 0.811 nan 8.270 nan 0.000 0.417 106 R N -1.168 119.285 120.500 -0.080 0.000 2.075 106 R HA -0.109 4.231 4.340 0.001 0.000 0.232 106 R C 2.498 178.722 176.300 -0.126 0.000 1.126 106 R CA 1.409 57.453 56.100 -0.094 0.000 0.963 106 R CB -0.858 29.396 30.300 -0.076 0.000 0.858 106 R HN 0.496 nan 8.270 nan 0.000 0.435 107 C N 1.220 120.475 119.300 -0.076 0.000 2.429 107 C HA -0.088 4.372 4.460 0.001 0.000 0.277 107 C C 2.736 177.705 174.990 -0.036 0.000 1.262 107 C CA 1.305 60.305 59.018 -0.030 0.000 1.733 107 C CB -0.752 27.027 27.740 0.064 0.000 2.010 107 C HN 0.543 nan 8.230 nan 0.000 0.483 108 K N -0.018 120.363 120.400 -0.032 0.000 2.097 108 K HA -0.152 4.168 4.320 0.001 0.000 0.205 108 K C 1.573 178.150 176.600 -0.039 0.000 1.050 108 K CA 2.072 58.352 56.287 -0.012 0.000 0.938 108 K CB -0.353 32.126 32.500 -0.035 0.000 0.718 108 K HN 0.446 nan 8.250 nan 0.000 0.442 109 D N 0.678 121.027 120.400 -0.084 0.000 2.097 109 D HA -0.110 4.530 4.640 0.001 0.000 0.197 109 D C 2.056 178.273 176.300 -0.139 0.000 0.984 109 D CA 1.181 55.126 54.000 -0.093 0.000 0.826 109 D CB -0.027 40.714 40.800 -0.099 0.000 0.973 109 D HN 0.234 nan 8.370 nan 0.000 0.460 110 R N -0.152 120.184 120.500 -0.273 0.000 2.148 110 R HA -0.005 4.335 4.340 0.001 0.000 0.223 110 R C 2.156 178.285 176.300 -0.286 0.000 1.088 110 R CA 0.167 55.996 56.100 -0.452 0.000 0.985 110 R CB -0.216 29.499 30.300 -0.975 0.000 0.880 110 R HN 0.084 nan 8.270 nan 0.000 0.451 111 L N 1.229 122.395 121.223 -0.095 0.000 2.017 111 L HA -0.141 4.200 4.340 0.001 0.000 0.208 111 L C 1.407 178.335 176.870 0.096 0.000 1.073 111 L CA 1.776 56.723 54.840 0.178 0.000 0.745 111 L CB -0.450 41.742 42.059 0.222 0.000 0.894 111 L HN 0.110 nan 8.230 nan 0.000 0.432 112 N N -0.810 117.916 118.700 0.044 0.000 2.120 112 N HA -0.147 4.593 4.740 0.001 0.000 0.188 112 N C 1.890 177.416 175.510 0.027 0.000 1.024 112 N CA 1.576 54.650 53.050 0.040 0.000 0.852 112 N CB -0.425 38.077 38.487 0.025 0.000 1.003 112 N HN 0.335 nan 8.380 nan 0.000 0.424 113 S N 1.127 116.828 115.700 0.002 0.000 2.368 113 S HA -0.079 4.391 4.470 0.001 0.000 0.225 113 S C 1.930 176.544 174.600 0.025 0.000 1.030 113 S CA 0.486 58.685 58.200 -0.001 0.000 0.999 113 S CB -0.381 62.801 63.200 -0.030 0.000 0.844 113 S HN 0.223 nan 8.310 nan 0.000 0.459 114 L N 2.216 123.475 121.223 0.061 0.000 2.042 114 L HA -0.061 4.279 4.340 0.001 0.000 0.210 114 L C 2.345 179.255 176.870 0.066 0.000 1.076 114 L CA 1.867 56.763 54.840 0.094 0.000 0.749 114 L CB -1.094 41.083 42.059 0.195 0.000 0.893 114 L HN 0.253 nan 8.230 nan 0.000 0.432 115 A N -0.268 122.587 122.820 0.059 0.000 1.940 115 A HA -0.208 4.112 4.320 0.001 0.000 0.219 115 A C 2.248 179.857 177.584 0.041 0.000 1.176 115 A CA 2.256 54.321 52.037 0.046 0.000 0.631 115 A CB -0.887 18.139 19.000 0.043 0.000 0.814 115 A HN 0.560 nan 8.150 nan 0.000 0.446 116 I N 0.360 120.949 120.570 0.030 0.000 2.286 116 I HA -0.202 3.968 4.170 0.001 0.000 0.245 116 I C 2.835 178.953 176.117 0.002 0.000 1.104 116 I CA 1.492 62.803 61.300 0.017 0.000 1.397 116 I CB -0.329 37.677 38.000 0.010 0.000 1.072 116 I HN 0.492 nan 8.210 nan 0.000 0.417 117 S N 0.532 116.229 115.700 -0.005 0.000 2.406 117 S HA -0.074 4.396 4.470 0.001 0.000 0.228 117 S C 1.996 176.552 174.600 -0.072 0.000 1.020 117 S CA 0.768 58.943 58.200 -0.042 0.000 0.965 117 S CB -0.766 62.411 63.200 -0.038 0.000 0.798 117 S HN 0.224 nan 8.310 nan 0.000 0.488 118 V N 2.227 122.144 119.914 0.004 0.000 2.295 118 V HA -0.151 3.970 4.120 0.001 0.000 0.246 118 V C 2.676 178.827 176.094 0.095 0.000 1.049 118 V CA 2.289 64.643 62.300 0.089 0.000 1.024 118 V CB -0.768 31.180 31.823 0.208 0.000 0.648 118 V HN 0.500 nan 8.190 nan 0.000 0.447 119 M N 0.175 119.816 119.600 0.068 0.000 2.213 119 M HA -0.168 4.312 4.480 0.001 0.000 0.263 119 M C 2.108 178.414 176.300 0.011 0.000 1.062 119 M CA 2.065 57.404 55.300 0.064 0.000 1.105 119 M CB -0.608 32.021 32.600 0.049 0.000 1.385 119 M HN 0.501 nan 8.290 nan 0.000 0.417 120 N N 0.058 118.733 118.700 -0.042 0.000 2.188 120 N HA -0.216 4.524 4.740 0.001 0.000 0.184 120 N C 1.687 177.098 175.510 -0.164 0.000 1.018 120 N CA 1.312 54.313 53.050 -0.081 0.000 0.858 120 N CB 0.058 38.495 38.487 -0.084 0.000 0.989 120 N HN 0.172 nan 8.380 nan 0.000 0.426 121 Q N -0.369 119.247 119.800 -0.307 0.000 1.994 121 Q HA 0.002 4.342 4.340 0.001 0.000 0.198 121 Q C -0.510 175.139 176.000 -0.585 0.000 0.976 121 Q CA 1.213 56.633 55.803 -0.638 0.000 0.828 121 Q CB -0.001 27.995 28.738 -1.237 0.000 0.894 121 Q HN 0.352 nan 8.270 nan 0.000 0.432 122 W N 2.015 123.318 121.300 0.004 0.000 2.322 122 W HA 0.404 5.064 4.660 0.000 0.000 0.321 122 W C -2.346 174.176 176.519 0.005 0.000 0.991 122 W CA -2.643 54.706 57.345 0.006 0.000 1.448 122 W CB 0.437 29.902 29.460 0.008 0.000 1.239 122 W HN 0.108 nan 8.180 nan 0.000 0.399 123 P HA 0.045 nan 4.420 nan 0.000 0.262 123 P C 0.997 178.364 177.300 0.112 0.000 1.182 123 P CA 1.471 64.632 63.100 0.103 0.000 0.761 123 P CB 0.530 32.271 31.700 0.068 0.000 0.795 124 G N 1.246 110.098 108.800 0.087 0.000 2.148 124 G HA2 -0.182 3.778 3.960 0.001 0.000 0.254 124 G HA3 -0.182 3.778 3.960 0.001 0.000 0.254 124 G C -0.084 174.863 174.900 0.077 0.000 0.981 124 G CA -0.127 45.015 45.100 0.070 0.000 0.670 124 G HN 0.533 nan 8.290 nan 0.000 0.528 125 V N 0.312 120.295 119.914 0.115 0.000 2.604 125 V HA 0.627 4.747 4.120 0.001 0.000 0.305 125 V C 0.234 176.395 176.094 0.112 0.000 1.043 125 V CA -0.859 61.504 62.300 0.106 0.000 0.888 125 V CB 1.941 33.848 31.823 0.139 0.000 0.995 125 V HN 0.297 nan 8.190 nan 0.000 0.429 126 K N 2.585 123.021 120.400 0.060 0.000 2.221 126 K HA 0.632 4.952 4.320 0.001 0.000 0.243 126 K C -0.904 175.706 176.600 0.017 0.000 0.968 126 K CA -1.046 55.269 56.287 0.047 0.000 0.846 126 K CB 2.352 34.867 32.500 0.025 0.000 1.141 126 K HN 0.477 nan 8.250 nan 0.000 0.434 127 L N 1.884 123.111 121.223 0.006 0.000 2.453 127 L HA 0.167 4.507 4.340 0.001 0.000 0.272 127 L C -0.259 176.535 176.870 -0.128 0.000 1.182 127 L CA 0.645 55.457 54.840 -0.047 0.000 0.858 127 L CB 0.338 42.377 42.059 -0.032 0.000 1.120 127 L HN 0.553 nan 8.230 nan 0.000 0.474 128 R N 3.721 124.119 120.500 -0.170 0.000 2.561 128 R HA 0.656 4.996 4.340 0.001 0.000 0.297 128 R C -1.863 174.281 176.300 -0.259 0.000 0.969 128 R CA -0.751 55.221 56.100 -0.214 0.000 0.879 128 R CB 1.644 31.858 30.300 -0.144 0.000 1.178 128 R HN 0.552 nan 8.270 nan 0.000 0.445 129 V N 4.504 124.197 119.914 -0.368 0.000 2.328 129 V HA 0.160 4.280 4.120 0.001 0.000 0.278 129 V C 1.188 177.216 176.094 -0.110 0.000 1.021 129 V CA -0.240 61.892 62.300 -0.281 0.000 0.838 129 V CB 1.286 32.841 31.823 -0.446 0.000 0.999 129 V HN 1.067 nan 8.190 nan 0.000 0.447 130 T N 1.195 115.713 114.554 -0.060 0.000 3.035 130 T HA 0.136 4.487 4.350 0.001 0.000 0.259 130 T C 0.467 175.179 174.700 0.019 0.000 1.078 130 T CA 0.354 62.443 62.100 -0.018 0.000 1.132 130 T CB 0.404 69.248 68.868 -0.041 0.000 0.900 130 T HN 0.521 nan 8.240 nan 0.000 0.480 131 E N -0.558 119.663 120.200 0.036 0.000 2.308 131 E HA 0.629 4.979 4.350 0.001 0.000 0.275 131 E C -0.079 176.650 176.600 0.214 0.000 0.890 131 E CA -0.472 55.979 56.400 0.086 0.000 0.754 131 E CB 1.557 31.241 29.700 -0.028 0.000 1.207 131 E HN 0.219 nan 8.360 nan 0.000 0.426 132 G N 2.360 111.331 108.800 0.284 0.000 3.359 132 G HA2 0.161 4.122 3.960 0.001 0.000 0.187 132 G HA3 0.161 4.122 3.960 0.001 0.000 0.187 132 G C -1.184 174.000 174.900 0.473 0.000 1.294 132 G CA -0.535 44.789 45.100 0.374 0.000 0.769 132 G HN 0.488 nan 8.290 nan 0.000 0.733 133 W N 2.329 123.763 121.300 0.222 0.000 2.210 133 W HA 0.554 5.214 4.660 0.000 0.000 0.330 133 W C -1.083 175.582 176.519 0.244 0.000 1.334 133 W CA -0.791 56.688 57.345 0.223 0.000 1.227 133 W CB 0.870 30.435 29.460 0.174 0.000 1.178 133 W HN 0.201 nan 8.180 nan 0.000 0.560 134 D N 4.257 124.607 120.400 -0.084 0.000 2.381 134 D HA 0.157 4.798 4.640 0.001 0.000 0.235 134 D C -0.028 175.977 176.300 -0.492 0.000 1.068 134 D CA -0.184 53.724 54.000 -0.153 0.000 0.832 134 D CB 1.103 42.078 40.800 0.290 0.000 1.101 134 D HN 0.603 nan 8.370 nan 0.000 0.515 135 E N 1.880 121.697 120.200 -0.638 0.000 2.444 135 E HA 0.098 4.448 4.350 0.001 0.000 0.191 135 E C -0.455 175.934 176.600 -0.352 0.000 1.041 135 E CA 0.130 56.194 56.400 -0.560 0.000 0.883 135 E CB 0.616 29.955 29.700 -0.601 0.000 1.024 135 E HN 0.395 nan 8.360 nan 0.000 0.470 136 D N 0.119 120.279 120.400 -0.401 0.000 2.865 136 D HA 0.068 4.708 4.640 0.001 0.000 0.347 136 D C 0.317 176.214 176.300 -0.672 0.000 1.498 136 D CA -0.318 53.369 54.000 -0.522 0.000 0.787 136 D CB 0.532 40.968 40.800 -0.607 0.000 1.190 136 D HN 0.117 nan 8.370 nan 0.000 0.445 137 G N 1.442 110.025 108.800 -0.362 0.000 2.066 137 G HA2 -0.298 3.662 3.960 0.001 0.000 0.238 137 G HA3 -0.298 3.662 3.960 0.001 0.000 0.238 137 G C 0.346 175.196 174.900 -0.082 0.000 0.641 137 G CA 0.529 45.539 45.100 -0.149 0.000 1.049 137 G HN 0.585 nan 8.290 nan 0.000 0.369 138 H N 0.016 119.147 119.070 0.102 0.000 2.549 138 H HA 0.198 4.754 4.556 0.000 0.000 0.279 138 H C 1.188 176.350 175.328 -0.276 0.000 1.018 138 H CA -0.260 55.706 56.048 -0.138 0.000 1.175 138 H CB 0.519 30.111 29.762 -0.284 0.000 1.485 138 H HN 0.640 nan 8.280 nan 0.000 0.543 139 H N -0.374 118.848 119.070 0.255 0.000 2.771 139 H HA 0.284 4.840 4.556 0.000 0.000 0.344 139 H C 0.383 175.814 175.328 0.172 0.000 1.260 139 H CA -0.851 55.281 56.048 0.140 0.000 1.276 139 H CB 1.271 31.012 29.762 -0.035 0.000 1.881 139 H HN 0.123 nan 8.280 nan 0.000 0.615 140 S N 0.748 116.585 115.700 0.227 0.000 2.549 140 S HA -0.054 4.417 4.470 0.001 0.000 0.278 140 S C 0.326 175.033 174.600 0.178 0.000 1.344 140 S CA -0.310 57.967 58.200 0.128 0.000 1.025 140 S CB 0.289 63.510 63.200 0.035 0.000 0.851 140 S HN 0.402 nan 8.310 nan 0.000 0.530 141 E N 1.309 121.571 120.200 0.103 0.000 2.415 141 E HA 0.010 4.360 4.350 0.001 0.000 0.262 141 E C 0.120 176.664 176.600 -0.094 0.000 1.038 141 E CA 0.006 56.455 56.400 0.082 0.000 0.921 141 E CB 0.099 29.800 29.700 0.002 0.000 0.950 141 E HN 0.636 nan 8.360 nan 0.000 0.438 142 E N -0.243 119.784 120.200 -0.289 0.000 2.586 142 E HA -0.205 4.146 4.350 0.001 0.000 0.259 142 E C -0.439 175.682 176.600 -0.797 0.000 1.107 142 E CA 0.369 55.991 56.400 -1.296 0.000 0.754 142 E CB -1.317 27.820 29.700 -0.938 0.000 1.335 142 E HN 0.391 nan 8.360 nan 0.000 0.411 143 S N 0.038 115.502 115.700 -0.394 0.000 2.565 143 S HA 0.254 4.724 4.470 0.001 0.000 0.276 143 S C 1.251 175.743 174.600 -0.181 0.000 1.326 143 S CA -0.582 57.380 58.200 -0.397 0.000 1.045 143 S CB 0.767 63.582 63.200 -0.641 0.000 0.918 143 S HN 0.359 nan 8.310 nan 0.000 0.505 144 L N 4.145 125.331 121.223 -0.061 0.000 2.465 144 L HA -0.025 4.315 4.340 0.001 0.000 0.224 144 L C 1.948 178.795 176.870 -0.039 0.000 1.145 144 L CA 0.551 55.415 54.840 0.039 0.000 0.834 144 L CB -0.639 41.432 42.059 0.020 0.000 0.944 144 L HN 0.800 nan 8.230 nan 0.000 0.451 145 H N -0.833 118.154 119.070 -0.137 0.000 2.456 145 H HA -0.138 4.418 4.556 0.000 0.000 0.296 145 H C 1.718 177.192 175.328 0.243 0.000 1.079 145 H CA 1.317 57.326 56.048 -0.066 0.000 1.322 145 H CB 0.080 29.620 29.762 -0.370 0.000 1.388 145 H HN 0.343 nan 8.280 nan 0.000 0.538 146 Y N 1.135 121.691 120.300 0.425 0.000 2.616 146 Y HA -0.034 4.516 4.550 0.000 0.000 0.296 146 Y C 1.304 177.484 175.900 0.467 0.000 1.154 146 Y CA 0.497 58.870 58.100 0.454 0.000 1.325 146 Y CB -0.018 38.691 38.460 0.414 0.000 1.007 146 Y HN 0.453 nan 8.280 nan 0.000 0.542 147 E N -1.876 118.582 120.200 0.430 0.000 2.758 147 E HA 0.386 4.736 4.350 0.001 0.000 0.215 147 E C 1.107 177.742 176.600 0.059 0.000 0.985 147 E CA 0.176 56.685 56.400 0.182 0.000 1.102 147 E CB 0.444 30.171 29.700 0.044 0.000 1.042 147 E HN 0.134 nan 8.360 nan 0.000 0.480 148 G N 2.249 111.150 108.800 0.169 0.000 2.198 148 G HA2 -0.325 3.635 3.960 0.001 0.000 0.257 148 G HA3 -0.325 3.635 3.960 0.001 0.000 0.257 148 G C 0.575 175.499 174.900 0.039 0.000 1.042 148 G CA 0.264 45.411 45.100 0.079 0.000 0.791 148 G HN 0.297 nan 8.290 nan 0.000 0.502 149 R N -0.704 119.819 120.500 0.038 0.000 2.565 149 R HA 0.558 4.898 4.340 0.001 0.000 0.347 149 R C 0.595 176.872 176.300 -0.038 0.000 1.010 149 R CA 0.672 56.780 56.100 0.013 0.000 1.126 149 R CB 0.933 31.242 30.300 0.016 0.000 1.331 149 R HN 0.780 nan 8.270 nan 0.000 0.552 150 A N 0.658 123.390 122.820 -0.146 0.000 2.549 150 A HA 0.639 4.959 4.320 0.001 0.000 0.297 150 A C -0.887 176.500 177.584 -0.329 0.000 1.061 150 A CA -0.656 51.126 52.037 -0.426 0.000 0.690 150 A CB 1.781 20.277 19.000 -0.840 0.000 1.287 150 A HN -0.000 nan 8.150 nan 0.000 0.402 151 V N -1.101 118.639 119.914 -0.290 0.000 2.841 151 V HA 0.768 4.888 4.120 0.001 0.000 0.310 151 V C -1.597 174.476 176.094 -0.035 0.000 1.090 151 V CA -0.971 61.319 62.300 -0.018 0.000 0.930 151 V CB 2.131 33.944 31.823 -0.015 0.000 1.014 151 V HN 0.687 nan 8.190 nan 0.000 0.425 152 D N 4.111 124.566 120.400 0.093 0.000 2.256 152 D HA 0.701 5.342 4.640 0.001 0.000 0.240 152 D C -0.167 176.088 176.300 -0.074 0.000 1.062 152 D CA 0.152 54.147 54.000 -0.007 0.000 0.832 152 D CB 2.041 42.720 40.800 -0.201 0.000 1.135 152 D HN 0.935 nan 8.370 nan 0.000 0.484 153 I N -1.251 119.254 120.570 -0.108 0.000 2.785 153 I HA 0.755 4.925 4.170 0.001 0.000 0.302 153 I C -0.111 175.825 176.117 -0.302 0.000 1.069 153 I CA -0.707 60.477 61.300 -0.192 0.000 1.045 153 I CB 2.478 40.344 38.000 -0.224 0.000 1.236 153 I HN 0.262 nan 8.210 nan 0.000 0.429 154 T N 0.056 114.397 114.554 -0.354 0.000 2.831 154 T HA 0.619 4.969 4.350 0.001 0.000 0.287 154 T C 0.069 174.520 174.700 -0.415 0.000 1.070 154 T CA -0.319 61.409 62.100 -0.620 0.000 1.010 154 T CB 1.433 70.086 68.868 -0.358 0.000 1.264 154 T HN 0.872 nan 8.240 nan 0.000 0.532 155 T N -0.421 113.900 114.554 -0.389 0.000 2.882 155 T HA 0.365 4.715 4.350 0.001 0.000 0.287 155 T C 1.640 176.271 174.700 -0.116 0.000 1.014 155 T CA -0.099 61.874 62.100 -0.211 0.000 1.049 155 T CB 0.909 69.603 68.868 -0.290 0.000 1.001 155 T HN 0.948 nan 8.240 nan 0.000 0.525 156 S N 0.386 116.038 115.700 -0.080 0.000 2.442 156 S HA -0.150 4.321 4.470 0.001 0.000 0.236 156 S C 1.244 175.824 174.600 -0.034 0.000 1.007 156 S CA 0.944 59.115 58.200 -0.048 0.000 0.965 156 S CB -0.643 62.542 63.200 -0.025 0.000 0.773 156 S HN 0.914 nan 8.310 nan 0.000 0.504 157 D N 0.708 121.080 120.400 -0.048 0.000 2.339 157 D HA 0.043 4.683 4.640 0.001 0.000 0.217 157 D C 0.621 176.907 176.300 -0.025 0.000 1.050 157 D CA -0.234 53.741 54.000 -0.041 0.000 0.856 157 D CB -0.784 39.977 40.800 -0.066 0.000 0.922 157 D HN 0.381 nan 8.370 nan 0.000 0.518 158 R N -0.084 120.426 120.500 0.017 0.000 3.627 158 R HA -0.189 4.151 4.340 0.001 0.000 0.281 158 R C -0.643 175.668 176.300 0.020 0.000 1.140 158 R CA 0.964 57.117 56.100 0.088 0.000 0.761 158 R CB -2.111 28.217 30.300 0.047 0.000 1.181 158 R HN 0.236 nan 8.270 nan 0.000 0.472 159 D N 0.728 121.116 120.400 -0.020 0.000 2.435 159 D HA 0.074 4.715 4.640 0.001 0.000 0.230 159 D C 1.127 177.248 176.300 -0.298 0.000 1.215 159 D CA -0.164 53.749 54.000 -0.144 0.000 0.947 159 D CB 0.472 41.169 40.800 -0.171 0.000 1.048 159 D HN 0.182 nan 8.370 nan 0.000 0.512 160 R N 2.581 122.707 120.500 -0.622 0.000 2.211 160 R HA -0.200 4.141 4.340 0.001 0.000 0.240 160 R C 1.398 177.304 176.300 -0.656 0.000 1.144 160 R CA 0.878 56.215 56.100 -1.272 0.000 0.992 160 R CB -0.194 29.633 30.300 -0.789 0.000 0.869 160 R HN 0.336 nan 8.270 nan 0.000 0.462 161 N N 1.342 119.846 118.700 -0.327 0.000 2.453 161 N HA -0.124 4.616 4.740 0.001 0.000 0.183 161 N C 0.884 176.358 175.510 -0.061 0.000 1.041 161 N CA 1.148 54.109 53.050 -0.150 0.000 0.900 161 N CB 0.182 38.605 38.487 -0.107 0.000 0.961 161 N HN 0.201 nan 8.380 nan 0.000 0.443 162 K N -1.189 119.158 120.400 -0.090 0.000 2.379 162 K HA 0.014 4.335 4.320 0.001 0.000 0.194 162 K C 0.781 177.462 176.600 0.135 0.000 1.031 162 K CA 0.110 56.345 56.287 -0.086 0.000 1.037 162 K CB 0.118 32.205 32.500 -0.688 0.000 0.824 162 K HN 0.205 nan 8.250 nan 0.000 0.516 163 Y N 0.964 121.163 120.300 -0.169 0.000 2.274 163 Y HA -0.084 4.466 4.550 0.001 0.000 0.290 163 Y C 2.503 178.173 175.900 -0.384 0.000 1.145 163 Y CA 0.844 58.766 58.100 -0.297 0.000 1.203 163 Y CB -1.191 37.037 38.460 -0.387 0.000 0.984 163 Y HN 0.107 nan 8.280 nan 0.000 0.533 164 G N -0.302 108.530 108.800 0.054 0.000 2.402 164 G HA2 -0.221 3.739 3.960 0.001 0.000 0.216 164 G HA3 -0.221 3.739 3.960 0.001 0.000 0.216 164 G C 1.717 176.689 174.900 0.120 0.000 1.162 164 G CA 0.880 46.080 45.100 0.167 0.000 0.777 164 G HN 0.343 nan 8.290 nan 0.000 0.539 165 L N 0.235 121.572 121.223 0.190 0.000 2.056 165 L HA 0.151 4.491 4.340 0.001 0.000 0.207 165 L C 2.527 179.529 176.870 0.221 0.000 1.078 165 L CA 1.321 56.297 54.840 0.226 0.000 0.749 165 L CB -0.703 41.585 42.059 0.382 0.000 0.901 165 L HN 0.190 nan 8.230 nan 0.000 0.433 166 L N 0.015 121.402 121.223 0.273 0.000 2.043 166 L HA -0.180 4.160 4.340 0.001 0.000 0.212 166 L C 2.475 179.352 176.870 0.011 0.000 1.075 166 L CA 2.181 57.126 54.840 0.175 0.000 0.752 166 L CB -1.076 40.976 42.059 -0.012 0.000 0.891 166 L HN 0.290 nan 8.230 nan 0.000 0.432 167 A N -0.464 122.317 122.820 -0.065 0.000 1.877 167 A HA -0.249 4.071 4.320 0.001 0.000 0.216 167 A C 2.412 179.988 177.584 -0.013 0.000 1.186 167 A CA 1.760 53.745 52.037 -0.087 0.000 0.620 167 A CB -0.650 18.279 19.000 -0.119 0.000 0.822 167 A HN 0.489 nan 8.150 nan 0.000 0.443 168 R N 0.299 120.813 120.500 0.023 0.000 2.083 168 R HA -0.059 4.282 4.340 0.001 0.000 0.237 168 R C 1.872 178.192 176.300 0.033 0.000 1.137 168 R CA 1.921 58.041 56.100 0.033 0.000 0.951 168 R CB -1.170 29.153 30.300 0.039 0.000 0.851 168 R HN 0.500 nan 8.270 nan 0.000 0.434 169 L N -0.048 121.195 121.223 0.033 0.000 2.081 169 L HA -0.174 4.167 4.340 0.001 0.000 0.212 169 L C 2.467 179.382 176.870 0.074 0.000 1.080 169 L CA 1.518 56.376 54.840 0.030 0.000 0.754 169 L CB -0.643 41.429 42.059 0.021 0.000 0.893 169 L HN 0.386 nan 8.230 nan 0.000 0.433 170 A N -0.553 122.316 122.820 0.082 0.000 1.930 170 A HA -0.117 4.203 4.320 0.001 0.000 0.217 170 A C 2.291 180.026 177.584 0.252 0.000 1.175 170 A CA 1.484 53.630 52.037 0.182 0.000 0.627 170 A CB -0.662 18.316 19.000 -0.037 0.000 0.815 170 A HN 0.204 nan 8.150 nan 0.000 0.443 171 V N 0.548 120.538 119.914 0.127 0.000 2.343 171 V HA -0.218 3.902 4.120 0.001 0.000 0.247 171 V C 2.441 178.593 176.094 0.096 0.000 1.051 171 V CA 2.104 64.473 62.300 0.115 0.000 1.036 171 V CB -0.741 31.120 31.823 0.064 0.000 0.654 171 V HN 0.522 nan 8.190 nan 0.000 0.451 172 E N 0.569 120.811 120.200 0.069 0.000 2.208 172 E HA -0.068 4.282 4.350 0.001 0.000 0.193 172 E C 2.221 178.842 176.600 0.034 0.000 0.988 172 E CA 1.283 57.707 56.400 0.040 0.000 0.828 172 E CB -0.473 29.238 29.700 0.019 0.000 0.763 172 E HN 0.589 nan 8.360 nan 0.000 0.478 173 A N 0.206 123.064 122.820 0.063 0.000 2.209 173 A HA 0.212 4.532 4.320 0.001 0.000 0.212 173 A C 1.716 179.263 177.584 -0.061 0.000 1.158 173 A CA 1.261 53.311 52.037 0.021 0.000 0.742 173 A CB -0.246 18.800 19.000 0.077 0.000 0.790 173 A HN 0.304 nan 8.150 nan 0.000 0.472 174 G N -2.484 106.308 108.800 -0.013 0.000 2.163 174 G HA2 -0.194 3.766 3.960 0.001 0.000 0.213 174 G HA3 -0.194 3.766 3.960 0.001 0.000 0.213 174 G C -0.025 174.828 174.900 -0.078 0.000 0.991 174 G CA -0.210 44.856 45.100 -0.056 0.000 0.653 174 G HN 0.258 nan 8.290 nan 0.000 0.518 175 F N 1.921 121.884 119.950 0.020 0.000 2.607 175 F HA 0.215 4.742 4.527 0.000 0.000 0.374 175 F C 1.598 177.441 175.800 0.071 0.000 1.104 175 F CA 0.643 58.663 58.000 0.034 0.000 1.296 175 F CB 0.621 39.634 39.000 0.020 0.000 1.085 175 F HN 0.045 nan 8.300 nan 0.000 0.584 176 D N 1.703 122.272 120.400 0.281 0.000 2.347 176 D HA -0.114 4.526 4.640 0.001 0.000 0.215 176 D C -0.325 176.197 176.300 0.370 0.000 0.976 176 D CA 1.087 55.232 54.000 0.240 0.000 0.884 176 D CB 0.163 41.065 40.800 0.170 0.000 0.915 176 D HN 0.508 nan 8.370 nan 0.000 0.526 177 W N 0.641 122.040 121.300 0.164 0.000 3.544 177 W HA 0.288 4.948 4.660 0.000 0.000 0.326 177 W C -1.915 174.700 176.519 0.160 0.000 1.137 177 W CA -0.570 56.866 57.345 0.152 0.000 1.252 177 W CB 0.854 30.383 29.460 0.115 0.000 1.302 177 W HN -0.476 nan 8.180 nan 0.000 0.467 178 V N 6.669 126.432 119.914 -0.251 0.000 2.487 178 V HA 0.429 4.549 4.120 0.001 0.000 0.298 178 V C -1.527 174.325 176.094 -0.404 0.000 1.028 178 V CA -0.844 61.303 62.300 -0.253 0.000 0.860 178 V CB 1.663 33.416 31.823 -0.117 0.000 0.991 178 V HN 0.301 nan 8.190 nan 0.000 0.427 179 Y N 4.937 124.978 120.300 -0.432 0.000 2.329 179 Y HA 0.427 4.978 4.550 0.000 0.000 0.328 179 Y C -0.674 175.233 175.900 0.011 0.000 0.992 179 Y CA -1.938 55.969 58.100 -0.321 0.000 1.151 179 Y CB 1.222 39.370 38.460 -0.520 0.000 1.150 179 Y HN 0.682 nan 8.280 nan 0.000 0.450 180 Y N 6.344 126.532 120.300 -0.187 0.000 2.619 180 Y HA 0.076 4.627 4.550 0.001 0.000 0.339 180 Y C 1.561 177.108 175.900 -0.588 0.000 1.224 180 Y CA 0.302 58.265 58.100 -0.229 0.000 1.946 180 Y CB -0.329 38.096 38.460 -0.059 0.000 1.957 180 Y HN 0.772 nan 8.280 nan 0.000 0.421 181 E N 1.315 121.225 120.200 -0.484 0.000 2.031 181 E HA -0.113 4.237 4.350 0.001 0.000 0.193 181 E C 0.504 176.910 176.600 -0.323 0.000 0.994 181 E CA 1.328 57.271 56.400 -0.761 0.000 0.800 181 E CB 0.264 29.791 29.700 -0.288 0.000 0.752 181 E HN 0.552 nan 8.360 nan 0.000 0.447 182 S N -1.784 113.824 115.700 -0.153 0.000 2.732 182 S HA 0.354 4.825 4.470 0.001 0.000 0.293 182 S C 0.564 175.305 174.600 0.235 0.000 1.159 182 S CA -0.847 57.395 58.200 0.069 0.000 0.847 182 S CB 1.535 64.660 63.200 -0.125 0.000 1.169 182 S HN -0.080 nan 8.310 nan 0.000 0.501 183 K N 0.248 120.700 120.400 0.088 0.000 2.211 183 K HA 0.068 4.388 4.320 0.001 0.000 0.203 183 K C 1.901 178.531 176.600 0.049 0.000 1.050 183 K CA 1.350 57.610 56.287 -0.045 0.000 0.945 183 K CB -0.654 31.715 32.500 -0.217 0.000 0.732 183 K HN 0.688 nan 8.250 nan 0.000 0.451 184 A N 1.406 124.287 122.820 0.102 0.000 2.095 184 A HA -0.019 4.301 4.320 0.001 0.000 0.212 184 A C 0.805 178.651 177.584 0.436 0.000 1.162 184 A CA 0.333 52.506 52.037 0.226 0.000 0.753 184 A CB -0.136 18.964 19.000 0.168 0.000 0.840 184 A HN 0.486 nan 8.150 nan 0.000 0.468 185 H N -2.981 116.248 119.070 0.265 0.000 3.017 185 H HA 0.643 5.199 4.556 0.001 0.000 0.346 185 H C -2.208 173.136 175.328 0.027 0.000 1.286 185 H CA -0.892 55.204 56.048 0.080 0.000 1.120 185 H CB 1.075 30.869 29.762 0.053 0.000 1.860 185 H HN -0.097 nan 8.280 nan 0.000 0.542 186 V N 1.692 121.643 119.914 0.062 0.000 2.495 186 V HA 0.156 4.276 4.120 0.001 0.000 0.298 186 V C -0.334 175.842 176.094 0.137 0.000 1.031 186 V CA -0.642 61.644 62.300 -0.024 0.000 0.871 186 V CB 1.103 32.773 31.823 -0.254 0.000 0.988 186 V HN 0.877 nan 8.190 nan 0.000 0.432 187 H N 3.698 122.826 119.070 0.096 0.000 2.517 187 H HA 0.602 5.159 4.556 0.001 0.000 0.317 187 H C -0.748 174.566 175.328 -0.024 0.000 1.080 187 H CA -0.203 55.925 56.048 0.133 0.000 1.301 187 H CB 0.854 30.809 29.762 0.322 0.000 1.425 187 H HN 0.793 nan 8.280 nan 0.000 0.471 188 C N 4.208 123.160 119.300 -0.580 0.000 2.563 188 C HA 0.774 5.234 4.460 0.001 0.000 0.314 188 C C -0.603 174.085 174.990 -0.503 0.000 1.199 188 C CA -0.749 57.901 59.018 -0.613 0.000 1.564 188 C CB 0.575 27.541 27.740 -1.289 0.000 2.173 188 C HN 0.961 nan 8.230 nan 0.000 0.485 189 S N 0.548 116.232 115.700 -0.026 0.000 2.638 189 S HA 0.912 5.382 4.470 0.001 0.000 0.274 189 S C -0.932 173.858 174.600 0.317 0.000 1.157 189 S CA -0.600 57.676 58.200 0.127 0.000 0.826 189 S CB 1.185 64.460 63.200 0.126 0.000 1.139 189 S HN 1.765 nan 8.310 nan 0.000 0.474 190 V N -1.553 118.479 119.914 0.196 0.000 3.040 190 V HA 0.703 4.823 4.120 0.001 0.000 0.312 190 V C -0.623 175.513 176.094 0.070 0.000 1.115 190 V CA -1.316 61.064 62.300 0.133 0.000 0.998 190 V CB 1.185 33.043 31.823 0.058 0.000 1.042 190 V HN 1.042 nan 8.190 nan 0.000 0.433 191 K N 1.726 122.153 120.400 0.045 0.000 2.336 191 K HA 0.370 4.691 4.320 0.001 0.000 0.262 191 K C 0.545 177.144 176.600 -0.002 0.000 0.992 191 K CA 0.380 56.678 56.287 0.018 0.000 0.927 191 K CB 0.497 33.004 32.500 0.011 0.000 0.956 191 K HN 1.032 nan 8.250 nan 0.000 0.495 192 S N 1.446 117.139 115.700 -0.013 0.000 2.528 192 S HA 0.082 4.553 4.470 0.001 0.000 0.277 192 S C 0.193 174.775 174.600 -0.030 0.000 1.297 192 S CA -0.839 57.344 58.200 -0.028 0.000 1.052 192 S CB 0.830 64.008 63.200 -0.037 0.000 0.917 192 S HN 0.385 nan 8.310 nan 0.000 0.492 193 E N 0.000 120.177 120.200 -0.039 0.000 2.725 193 E HA 0.000 4.350 4.350 0.001 0.000 0.291 193 E CA 0.000 56.377 56.400 -0.039 0.000 0.976 193 E CB 0.000 29.672 29.700 -0.047 0.000 0.812 193 E HN 0.000 nan 8.360 nan 0.000 0.440