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 1nc2_1_C DATA FIRST_RESID 1 DATA SEQUENCE QAVVTQESAL TTSPGETVTL TcRSSTGAVT TSNYANWVQE KPDHLFTGLI DATA SEQUENCE GGNNNRPPGV PARFSGSLIG DKAALTIAGT QTEDEAIYFc ALWYSNHWVF DATA SEQUENCE GGGTRLTVLG QPKSSPSVTL FPPSSEELET NKATLVcTIT DFYPGVVTVD DATA SEQUENCE WKVDGTPVTQ GMETTQPSKQ SNNKYMASSY LTLTARAWER HSSYScQVTH DATA SEQUENCE EGHTVEKSLS PAECS 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.931 176.000 -0.115 0.000 1.003 1 Q CA 0.000 55.750 55.803 -0.088 0.000 1.022 1 Q CB 0.000 28.670 28.738 -0.113 0.000 1.108 2 A N 1.583 124.279 122.820 -0.206 0.000 2.425 2 A HA 0.563 4.884 4.320 0.002 0.000 0.249 2 A C -0.463 177.035 177.584 -0.143 0.000 1.084 2 A CA 0.080 51.922 52.037 -0.324 0.000 0.781 2 A CB 0.481 18.924 19.000 -0.930 0.000 1.019 2 A HN 0.233 nan 8.150 nan 0.000 0.490 3 V N 3.212 123.086 119.914 -0.066 0.000 2.540 3 V HA 0.394 4.515 4.120 0.002 0.000 0.302 3 V C -0.277 175.865 176.094 0.081 0.000 1.035 3 V CA -0.544 61.773 62.300 0.028 0.000 0.873 3 V CB 1.685 33.527 31.823 0.031 0.000 0.992 3 V HN 0.641 nan 8.190 nan 0.000 0.428 4 V N 3.724 123.715 119.914 0.127 0.000 2.398 4 V HA 0.494 4.615 4.120 0.002 0.000 0.286 4 V C 0.238 176.406 176.094 0.122 0.000 1.026 4 V CA -0.205 62.179 62.300 0.141 0.000 0.868 4 V CB 1.818 33.735 31.823 0.157 0.000 0.982 4 V HN 0.961 nan 8.190 nan 0.000 0.443 5 T N 5.764 120.381 114.554 0.106 0.000 2.797 5 T HA 0.578 4.930 4.350 0.002 0.000 0.279 5 T C -0.490 174.276 174.700 0.110 0.000 0.991 5 T CA -0.523 61.639 62.100 0.103 0.000 0.979 5 T CB 1.408 70.327 68.868 0.086 0.000 0.943 5 T HN 0.701 nan 8.240 nan 0.000 0.444 6 Q N 1.411 121.283 119.800 0.119 0.000 2.433 6 Q HA 0.426 4.767 4.340 0.002 0.000 0.279 6 Q C -0.822 175.249 176.000 0.118 0.000 1.105 6 Q CA -1.143 54.744 55.803 0.141 0.000 0.815 6 Q CB 2.020 30.852 28.738 0.158 0.000 1.403 6 Q HN 0.534 nan 8.270 nan 0.000 0.435 7 E N 0.404 120.677 120.200 0.121 0.000 2.413 7 E HA -0.054 4.297 4.350 0.002 0.000 0.263 7 E C 0.664 177.314 176.600 0.082 0.000 1.015 7 E CA 0.317 56.771 56.400 0.090 0.000 0.916 7 E CB 0.660 30.408 29.700 0.081 0.000 0.947 7 E HN 0.667 nan 8.360 nan 0.000 0.440 8 S N 2.155 117.896 115.700 0.068 0.000 2.359 8 S HA -0.065 4.406 4.470 0.002 0.000 0.224 8 S C 0.792 175.427 174.600 0.057 0.000 1.035 8 S CA 0.576 58.812 58.200 0.060 0.000 1.018 8 S CB -0.003 63.230 63.200 0.055 0.000 0.876 8 S HN 0.620 nan 8.310 nan 0.000 0.448 9 A N -0.192 122.662 122.820 0.057 0.000 2.594 9 A HA 0.747 5.068 4.320 0.002 0.000 0.296 9 A C -1.363 176.252 177.584 0.052 0.000 1.061 9 A CA -0.881 51.191 52.037 0.059 0.000 0.689 9 A CB 0.854 19.887 19.000 0.056 0.000 1.280 9 A HN 0.330 nan 8.150 nan 0.000 0.406 10 L N 0.589 121.843 121.223 0.051 0.000 2.359 10 L HA 0.854 5.195 4.340 0.002 0.000 0.256 10 L C 0.232 177.123 176.870 0.034 0.000 1.026 10 L CA -0.699 54.160 54.840 0.032 0.000 0.828 10 L CB 2.877 44.943 42.059 0.013 0.000 1.406 10 L HN 0.999 nan 8.230 nan 0.000 0.413 11 T N -2.615 111.952 114.554 0.022 0.000 2.916 11 T HA 0.790 5.141 4.350 0.002 0.000 0.292 11 T C -0.632 174.071 174.700 0.005 0.000 1.055 11 T CA -0.726 61.389 62.100 0.025 0.000 1.009 11 T CB 2.288 71.174 68.868 0.030 0.000 1.118 11 T HN 0.671 nan 8.240 nan 0.000 0.497 12 T N -0.056 114.502 114.554 0.007 0.000 2.830 12 T HA 0.573 4.924 4.350 0.002 0.000 0.322 12 T C -1.364 173.333 174.700 -0.004 0.000 1.501 12 T CA -0.568 61.525 62.100 -0.012 0.000 1.036 12 T CB 1.538 70.384 68.868 -0.038 0.000 1.379 12 T HN 0.828 nan 8.240 nan 0.000 0.493 13 S N 2.918 118.610 115.700 -0.013 0.000 2.638 13 S HA 0.686 5.157 4.470 0.002 0.000 0.298 13 S C -2.671 171.915 174.600 -0.024 0.000 1.111 13 S CA -1.142 57.052 58.200 -0.011 0.000 1.027 13 S CB 1.463 64.658 63.200 -0.009 0.000 1.064 13 S HN 0.600 nan 8.310 nan 0.000 0.525 14 P HA 0.186 nan 4.420 nan 0.000 0.262 14 P C 0.906 178.183 177.300 -0.038 0.000 1.182 14 P CA 1.125 64.206 63.100 -0.032 0.000 0.761 14 P CB 0.193 31.876 31.700 -0.028 0.000 0.795 15 G N 1.714 110.484 108.800 -0.050 0.000 2.241 15 G HA2 -0.223 3.738 3.960 0.002 0.000 0.244 15 G HA3 -0.223 3.738 3.960 0.002 0.000 0.244 15 G C 0.165 175.028 174.900 -0.061 0.000 0.998 15 G CA -0.232 44.836 45.100 -0.054 0.000 0.621 15 G HN 0.546 nan 8.290 nan 0.000 0.519 16 E N 0.388 120.551 120.200 -0.061 0.000 2.342 16 E HA 0.538 4.889 4.350 0.002 0.000 0.257 16 E C -0.303 176.242 176.600 -0.091 0.000 1.150 16 E CA -0.000 56.361 56.400 -0.065 0.000 0.926 16 E CB 0.704 30.373 29.700 -0.052 0.000 1.074 16 E HN 0.107 nan 8.360 nan 0.000 0.449 17 T N 0.932 115.431 114.554 -0.090 0.000 2.797 17 T HA 0.386 4.737 4.350 0.002 0.000 0.279 17 T C -1.002 173.632 174.700 -0.111 0.000 0.991 17 T CA -0.527 61.503 62.100 -0.116 0.000 0.979 17 T CB 1.315 70.120 68.868 -0.106 0.000 0.943 17 T HN 0.156 nan 8.240 nan 0.000 0.444 18 V N 3.387 123.214 119.914 -0.144 0.000 2.735 18 V HA 0.737 4.858 4.120 0.002 0.000 0.310 18 V C -0.781 175.210 176.094 -0.171 0.000 1.061 18 V CA -0.324 61.894 62.300 -0.136 0.000 0.913 18 V CB 2.440 34.184 31.823 -0.132 0.000 1.005 18 V HN 0.961 nan 8.190 nan 0.000 0.428 19 T N 7.656 122.127 114.554 -0.138 0.000 2.812 19 T HA 0.600 4.951 4.350 0.002 0.000 0.282 19 T C -0.636 173.986 174.700 -0.129 0.000 0.990 19 T CA -0.314 61.694 62.100 -0.153 0.000 0.960 19 T CB 0.973 69.781 68.868 -0.100 0.000 0.948 19 T HN 0.561 nan 8.240 nan 0.000 0.438 20 L N 3.323 124.429 121.223 -0.194 0.000 2.325 20 L HA 0.747 5.088 4.340 0.002 0.000 0.278 20 L C 0.753 177.652 176.870 0.049 0.000 1.023 20 L CA -1.027 53.765 54.840 -0.080 0.000 0.811 20 L CB 1.556 43.536 42.059 -0.131 0.000 1.249 20 L HN 0.690 nan 8.230 nan 0.000 0.431 21 T N -1.646 113.040 114.554 0.219 0.000 2.942 21 T HA 0.546 4.897 4.350 0.002 0.000 0.289 21 T C -0.711 174.225 174.700 0.393 0.000 1.044 21 T CA -0.756 61.525 62.100 0.302 0.000 1.023 21 T CB 1.997 70.963 68.868 0.164 0.000 1.123 21 T HN 0.695 nan 8.240 nan 0.000 0.512 22 c N 2.324 121.119 118.600 0.325 0.000 2.442 22 c HA 0.730 5.301 4.570 0.002 0.000 0.335 22 c C -0.227 173.936 174.090 0.122 0.000 1.134 22 c CA -0.646 55.788 56.329 0.175 0.000 1.344 22 c CB -0.119 42.413 42.510 0.036 0.000 1.956 22 c HN 1.138 nan 8.230 nan 0.000 0.438 23 R N 3.808 124.370 120.500 0.104 0.000 2.474 23 R HA 0.647 4.988 4.340 0.002 0.000 0.295 23 R C -0.230 176.127 176.300 0.095 0.000 0.980 23 R CA -0.001 56.153 56.100 0.090 0.000 0.934 23 R CB 1.522 31.872 30.300 0.084 0.000 1.101 23 R HN 0.755 nan 8.270 nan 0.000 0.469 24 S N 1.087 116.847 115.700 0.100 0.000 2.541 24 S HA 0.105 4.576 4.470 0.002 0.000 0.283 24 S C 1.024 175.687 174.600 0.105 0.000 1.196 24 S CA -0.395 57.896 58.200 0.151 0.000 1.062 24 S CB 1.377 64.685 63.200 0.180 0.000 1.009 24 S HN 0.749 nan 8.310 nan 0.000 0.502 25 S N 2.365 118.115 115.700 0.083 0.000 2.461 25 S HA -0.081 4.390 4.470 0.002 0.000 0.228 25 S C 1.647 176.254 174.600 0.012 0.000 1.005 25 S CA 1.069 59.287 58.200 0.029 0.000 0.942 25 S CB -0.925 62.270 63.200 -0.008 0.000 0.776 25 S HN 0.907 nan 8.310 nan 0.000 0.514 26 T N -2.137 112.433 114.554 0.026 0.000 3.088 26 T HA 0.537 4.888 4.350 0.002 0.000 0.259 26 T C 1.143 175.864 174.700 0.035 0.000 1.122 26 T CA 0.511 62.621 62.100 0.017 0.000 1.095 26 T CB -0.180 68.705 68.868 0.028 0.000 0.930 26 T HN 0.975 nan 8.240 nan 0.000 0.508 27 G N 0.884 109.714 108.800 0.049 0.000 2.247 27 G HA2 0.398 4.359 3.960 0.002 0.000 0.229 27 G HA3 0.398 4.359 3.960 0.002 0.000 0.229 27 G C -0.730 174.196 174.900 0.044 0.000 1.345 27 G CA -0.414 44.709 45.100 0.038 0.000 1.100 27 G HN 0.768 nan 8.290 nan 0.000 0.473 28 A N -0.549 122.289 122.820 0.030 0.000 2.498 28 A HA 0.559 4.880 4.320 0.002 0.000 0.239 28 A C 0.660 178.253 177.584 0.015 0.000 1.068 28 A CA 0.373 52.424 52.037 0.023 0.000 0.766 28 A CB 0.379 19.386 19.000 0.013 0.000 1.003 28 A HN 1.670 nan 8.150 nan 0.000 0.497 29 V N 3.214 123.135 119.914 0.012 0.000 2.488 29 V HA 0.401 4.522 4.120 0.002 0.000 0.277 29 V C 0.983 177.056 176.094 -0.036 0.000 1.046 29 V CA 0.481 62.771 62.300 -0.017 0.000 0.986 29 V CB 0.636 32.461 31.823 0.004 0.000 0.989 29 V HN 1.136 nan 8.190 nan 0.000 0.475 30 T N 0.219 114.724 114.554 -0.081 0.000 2.905 30 T HA 0.305 4.656 4.350 0.002 0.000 0.283 30 T C 1.339 175.938 174.700 -0.169 0.000 1.031 30 T CA 0.122 62.162 62.100 -0.100 0.000 1.002 30 T CB 1.418 70.226 68.868 -0.101 0.000 1.200 30 T HN 0.705 nan 8.240 nan 0.000 0.560 31 T N -1.335 113.105 114.554 -0.191 0.000 2.881 31 T HA -0.103 4.248 4.350 0.002 0.000 0.270 31 T C 2.004 176.297 174.700 -0.679 0.000 1.068 31 T CA 1.432 63.352 62.100 -0.299 0.000 1.131 31 T CB -0.946 67.800 68.868 -0.203 0.000 0.871 31 T HN 0.454 nan 8.240 nan 0.000 0.479 32 S N 1.955 117.344 115.700 -0.518 0.000 2.507 32 S HA 0.016 4.487 4.470 0.002 0.000 0.235 32 S C 1.662 176.012 174.600 -0.417 0.000 0.988 32 S CA 0.783 58.661 58.200 -0.537 0.000 0.944 32 S CB -0.531 62.558 63.200 -0.185 0.000 0.762 32 S HN 0.704 nan 8.310 nan 0.000 0.526 33 N N -0.068 118.408 118.700 -0.373 0.000 2.422 33 N HA 0.121 4.862 4.740 0.002 0.000 0.181 33 N C -0.718 174.738 175.510 -0.090 0.000 1.080 33 N CA -0.101 52.788 53.050 -0.269 0.000 0.893 33 N CB -0.107 38.195 38.487 -0.309 0.000 0.973 33 N HN 0.305 nan 8.380 nan 0.000 0.456 34 Y N -0.029 120.257 120.300 -0.023 0.000 2.981 34 Y HA -0.302 4.249 4.550 0.002 0.000 0.204 34 Y C 0.424 176.428 175.900 0.173 0.000 1.265 34 Y CA -0.297 57.840 58.100 0.061 0.000 0.941 34 Y CB -2.126 36.355 38.460 0.035 0.000 1.254 34 Y HN 0.057 nan 8.280 nan 0.000 0.469 35 A N 1.722 124.650 122.820 0.180 0.000 2.545 35 A HA 0.168 4.489 4.320 0.002 0.000 0.253 35 A C 0.507 178.176 177.584 0.142 0.000 1.074 35 A CA 0.029 52.140 52.037 0.124 0.000 0.760 35 A CB 0.080 19.133 19.000 0.089 0.000 1.005 35 A HN 0.655 nan 8.150 nan 0.000 0.506 36 N N 1.086 119.791 118.700 0.009 0.000 2.384 36 N HA 0.536 5.277 4.740 0.002 0.000 0.301 36 N C -1.557 173.867 175.510 -0.143 0.000 1.133 36 N CA -0.187 52.859 53.050 -0.006 0.000 0.853 36 N CB 1.478 39.873 38.487 -0.152 0.000 1.241 36 N HN 0.722 nan 8.380 nan 0.000 0.502 37 W N 0.809 122.181 121.300 0.120 0.000 2.739 37 W HA 0.531 5.192 4.660 0.001 0.000 0.331 37 W C -0.744 175.887 176.519 0.186 0.000 1.049 37 W CA -0.523 56.935 57.345 0.190 0.000 1.234 37 W CB 1.431 31.009 29.460 0.196 0.000 1.404 37 W HN -0.020 nan 8.180 nan 0.000 0.477 38 V N 2.675 122.881 119.914 0.486 0.000 2.789 38 V HA 0.421 4.542 4.120 0.002 0.000 0.311 38 V C -0.584 175.734 176.094 0.373 0.000 1.073 38 V CA -1.183 61.344 62.300 0.379 0.000 0.921 38 V CB 1.857 33.909 31.823 0.383 0.000 1.009 38 V HN 0.512 nan 8.190 nan 0.000 0.426 39 Q N 2.725 122.624 119.800 0.164 0.000 2.293 39 Q HA 0.479 4.820 4.340 0.002 0.000 0.261 39 Q C -0.756 175.179 176.000 -0.109 0.000 0.960 39 Q CA -0.471 55.253 55.803 -0.132 0.000 0.882 39 Q CB 1.858 30.428 28.738 -0.281 0.000 1.275 39 Q HN 0.851 nan 8.270 nan 0.000 0.445 40 E N 4.313 124.384 120.200 -0.215 0.000 2.113 40 E HA 0.290 4.641 4.350 0.002 0.000 0.273 40 E C -1.272 175.104 176.600 -0.374 0.000 0.924 40 E CA -0.336 55.812 56.400 -0.421 0.000 0.764 40 E CB 1.077 30.606 29.700 -0.285 0.000 1.104 40 E HN 0.432 nan 8.360 nan 0.000 0.406 41 K N 4.113 124.285 120.400 -0.380 0.000 2.238 41 K HA 0.456 4.777 4.320 0.002 0.000 0.239 41 K C -2.543 173.885 176.600 -0.287 0.000 0.987 41 K CA -2.404 53.721 56.287 -0.271 0.000 0.857 41 K CB 1.573 33.951 32.500 -0.203 0.000 1.154 41 K HN 0.357 nan 8.250 nan 0.000 0.439 42 P HA -0.107 nan 4.420 nan 0.000 0.264 42 P C -0.887 176.262 177.300 -0.253 0.000 1.179 42 P CA 1.025 63.974 63.100 -0.252 0.000 0.763 42 P CB 0.255 31.823 31.700 -0.220 0.000 0.806 43 D N 2.145 122.351 120.400 -0.323 0.000 2.809 43 D HA -0.196 4.445 4.640 0.002 0.000 0.234 43 D C -0.353 175.815 176.300 -0.221 0.000 1.111 43 D CA 0.555 54.382 54.000 -0.288 0.000 0.726 43 D CB -1.940 38.777 40.800 -0.139 0.000 1.089 43 D HN 0.591 nan 8.370 nan 0.000 0.436 44 H N -2.950 116.039 119.070 -0.135 0.000 2.690 44 H HA -0.240 4.317 4.556 0.002 0.000 0.309 44 H C 0.374 175.562 175.328 -0.233 0.000 1.138 44 H CA 1.096 57.039 56.048 -0.176 0.000 1.142 44 H CB -1.725 28.073 29.762 0.059 0.000 1.410 44 H HN 0.389 nan 8.280 nan 0.000 0.409 45 L N 0.605 121.674 121.223 -0.257 0.000 2.278 45 L HA 0.404 4.745 4.340 0.002 0.000 0.287 45 L C -0.461 176.202 176.870 -0.345 0.000 1.072 45 L CA -0.026 54.713 54.840 -0.168 0.000 0.819 45 L CB 0.094 42.075 42.059 -0.131 0.000 1.176 45 L HN 0.044 nan 8.230 nan 0.000 0.435 46 F N 3.130 123.068 119.950 -0.021 0.000 2.444 46 F HA 0.572 5.100 4.527 0.002 0.000 0.342 46 F C 0.412 176.193 175.800 -0.033 0.000 1.121 46 F CA -0.416 57.568 58.000 -0.027 0.000 0.997 46 F CB 1.998 40.969 39.000 -0.047 0.000 1.130 46 F HN 0.363 nan 8.300 nan 0.000 0.454 47 T N 2.183 116.801 114.554 0.107 0.000 2.840 47 T HA 0.475 4.826 4.350 0.002 0.000 0.287 47 T C 0.174 174.904 174.700 0.050 0.000 0.991 47 T CA -0.892 61.232 62.100 0.040 0.000 0.964 47 T CB 1.421 70.266 68.868 -0.038 0.000 0.954 47 T HN 0.826 nan 8.240 nan 0.000 0.438 48 G N 1.941 110.771 108.800 0.050 0.000 2.378 48 G HA2 0.463 4.424 3.960 0.002 0.000 0.255 48 G HA3 0.463 4.424 3.960 0.002 0.000 0.255 48 G C 0.544 175.457 174.900 0.022 0.000 1.270 48 G CA -0.383 44.754 45.100 0.061 0.000 0.876 48 G HN 0.757 nan 8.290 nan 0.000 0.521 49 L N 2.201 123.460 121.223 0.061 0.000 2.445 49 L HA 0.380 4.721 4.340 0.002 0.000 0.207 49 L C 0.258 177.175 176.870 0.078 0.000 1.053 49 L CA 0.256 55.088 54.840 -0.013 0.000 0.841 49 L CB 0.026 42.046 42.059 -0.065 0.000 1.074 49 L HN 0.304 nan 8.230 nan 0.000 0.479 50 I N -0.021 120.662 120.570 0.188 0.000 2.582 50 I HA 0.448 4.619 4.170 0.002 0.000 0.292 50 I C 0.206 176.443 176.117 0.200 0.000 1.066 50 I CA -0.279 61.150 61.300 0.216 0.000 1.053 50 I CB 1.429 39.617 38.000 0.312 0.000 1.241 50 I HN -0.043 nan 8.210 nan 0.000 0.421 51 G N 2.491 111.378 108.800 0.145 0.000 2.557 51 G HA2 0.462 4.423 3.960 0.002 0.000 0.302 51 G HA3 0.462 4.423 3.960 0.002 0.000 0.302 51 G C 0.917 175.913 174.900 0.159 0.000 1.311 51 G CA -0.106 45.060 45.100 0.110 0.000 1.030 51 G HN 0.757 nan 8.290 nan 0.000 0.509 52 G N -0.910 107.987 108.800 0.162 0.000 2.501 52 G HA2 -0.164 3.797 3.960 0.002 0.000 0.220 52 G HA3 -0.164 3.797 3.960 0.002 0.000 0.220 52 G C 0.818 175.897 174.900 0.299 0.000 1.114 52 G CA 0.821 46.092 45.100 0.284 0.000 0.757 52 G HN 0.510 nan 8.290 nan 0.000 0.559 53 N N 0.284 119.102 118.700 0.197 0.000 2.497 53 N HA 0.163 4.904 4.740 0.002 0.000 0.284 53 N C 0.084 175.666 175.510 0.119 0.000 1.459 53 N CA -0.437 52.708 53.050 0.159 0.000 0.899 53 N CB 0.525 39.095 38.487 0.138 0.000 1.316 53 N HN 0.003 nan 8.380 nan 0.000 0.500 54 N N -0.227 118.555 118.700 0.137 0.000 2.753 54 N HA -0.180 4.561 4.740 0.002 0.000 0.251 54 N C -1.139 174.432 175.510 0.101 0.000 1.097 54 N CA 0.858 53.983 53.050 0.125 0.000 0.786 54 N CB -1.787 36.760 38.487 0.099 0.000 1.137 54 N HN 0.518 nan 8.380 nan 0.000 0.566 55 N N 0.845 119.602 118.700 0.094 0.000 2.508 55 N HA 0.252 4.993 4.740 0.002 0.000 0.264 55 N C 0.246 175.801 175.510 0.076 0.000 1.216 55 N CA -0.109 52.984 53.050 0.072 0.000 0.943 55 N CB 0.983 39.503 38.487 0.055 0.000 1.113 55 N HN 0.200 nan 8.380 nan 0.000 0.447 56 R N 0.825 121.363 120.500 0.063 0.000 2.494 56 R HA 0.454 4.795 4.340 0.002 0.000 0.305 56 R C -2.618 173.707 176.300 0.042 0.000 0.959 56 R CA -1.822 54.316 56.100 0.063 0.000 0.864 56 R CB 0.957 31.302 30.300 0.075 0.000 1.159 56 R HN 0.491 nan 8.270 nan 0.000 0.446 57 P HA 0.259 nan 4.420 nan 0.000 0.274 57 P C -2.608 174.703 177.300 0.019 0.000 1.237 57 P CA -1.311 61.799 63.100 0.017 0.000 0.793 57 P CB 0.291 31.994 31.700 0.005 0.000 0.977 58 P HA 0.221 nan 4.420 nan 0.000 0.275 58 P C 0.830 178.138 177.300 0.014 0.000 1.227 58 P CA 0.650 63.760 63.100 0.017 0.000 0.781 58 P CB 0.456 32.163 31.700 0.011 0.000 0.906 59 G N 1.065 109.877 108.800 0.021 0.000 2.258 59 G HA2 -0.203 3.758 3.960 0.002 0.000 0.233 59 G HA3 -0.203 3.758 3.960 0.002 0.000 0.233 59 G C -0.029 174.885 174.900 0.025 0.000 1.006 59 G CA -0.225 44.886 45.100 0.018 0.000 0.620 59 G HN 0.523 nan 8.290 nan 0.000 0.511 60 V N 3.402 123.331 119.914 0.024 0.000 2.385 60 V HA 0.436 4.557 4.120 0.002 0.000 0.269 60 V C -1.321 174.851 176.094 0.129 0.000 1.043 60 V CA -1.280 61.035 62.300 0.025 0.000 0.906 60 V CB 1.203 33.002 31.823 -0.039 0.000 0.995 60 V HN 0.169 nan 8.190 nan 0.000 0.467 61 P HA 0.021 nan 4.420 nan 0.000 0.267 61 P C 0.626 178.066 177.300 0.233 0.000 1.201 61 P CA 0.119 63.358 63.100 0.232 0.000 0.775 61 P CB 0.640 32.506 31.700 0.276 0.000 0.854 62 A N 3.611 126.497 122.820 0.110 0.000 2.172 62 A HA -0.177 4.144 4.320 0.002 0.000 0.216 62 A C 1.908 179.504 177.584 0.021 0.000 1.154 62 A CA 1.068 53.146 52.037 0.068 0.000 0.701 62 A CB -0.860 18.159 19.000 0.032 0.000 0.789 62 A HN 0.674 nan 8.150 nan 0.000 0.465 63 R N -1.597 118.878 120.500 -0.042 0.000 2.189 63 R HA 0.036 4.377 4.340 0.002 0.000 0.218 63 R C -0.501 175.605 176.300 -0.323 0.000 1.074 63 R CA 0.367 56.340 56.100 -0.212 0.000 0.991 63 R CB -0.438 29.673 30.300 -0.315 0.000 0.883 63 R HN 0.344 nan 8.270 nan 0.000 0.457 64 F N 2.383 122.308 119.950 -0.041 0.000 2.420 64 F HA 0.256 4.784 4.527 0.002 0.000 0.352 64 F C 0.345 176.109 175.800 -0.061 0.000 1.108 64 F CA -0.269 57.694 58.000 -0.062 0.000 1.162 64 F CB 1.518 40.507 39.000 -0.019 0.000 1.118 64 F HN 0.082 nan 8.300 nan 0.000 0.510 65 S N 1.538 117.260 115.700 0.037 0.000 2.546 65 S HA 0.888 5.359 4.470 0.002 0.000 0.274 65 S C -0.624 173.950 174.600 -0.043 0.000 1.121 65 S CA -0.933 57.274 58.200 0.011 0.000 0.887 65 S CB 1.685 64.877 63.200 -0.013 0.000 1.094 65 S HN 0.856 nan 8.310 nan 0.000 0.474 66 G N 0.399 109.205 108.800 0.011 0.000 2.448 66 G HA2 0.763 4.724 3.960 0.002 0.000 0.324 66 G HA3 0.763 4.724 3.960 0.002 0.000 0.324 66 G C -0.535 174.399 174.900 0.058 0.000 1.203 66 G CA -0.386 44.732 45.100 0.030 0.000 0.954 66 G HN 1.651 nan 8.290 nan 0.000 0.480 67 S N -0.323 115.423 115.700 0.077 0.000 2.661 67 S HA 0.684 5.155 4.470 0.002 0.000 0.268 67 S C -1.989 172.669 174.600 0.096 0.000 1.162 67 S CA -0.773 57.468 58.200 0.069 0.000 0.817 67 S CB 1.560 64.778 63.200 0.029 0.000 1.141 67 S HN 0.585 nan 8.310 nan 0.000 0.477 68 L N 1.685 122.948 121.223 0.067 0.000 2.319 68 L HA 0.698 5.039 4.340 0.002 0.000 0.281 68 L C -0.880 176.017 176.870 0.045 0.000 1.005 68 L CA -0.601 54.277 54.840 0.064 0.000 0.828 68 L CB 1.099 43.182 42.059 0.041 0.000 1.227 68 L HN 0.777 nan 8.230 nan 0.000 0.415 69 I N 1.273 121.873 120.570 0.050 0.000 2.466 69 I HA 0.933 5.104 4.170 0.002 0.000 0.289 69 I C 0.717 176.856 176.117 0.037 0.000 1.026 69 I CA -0.398 60.923 61.300 0.035 0.000 1.078 69 I CB 1.608 39.624 38.000 0.026 0.000 1.249 69 I HN 0.703 nan 8.210 nan 0.000 0.429 70 G N 5.357 114.174 108.800 0.027 0.000 2.531 70 G HA2 -0.266 3.696 3.960 0.002 0.000 0.274 70 G HA3 -0.266 3.696 3.960 0.002 0.000 0.274 70 G C 0.026 174.943 174.900 0.029 0.000 1.159 70 G CA 0.673 45.789 45.100 0.027 0.000 0.969 70 G HN 0.763 nan 8.290 nan 0.000 0.554 71 D N 1.884 122.304 120.400 0.033 0.000 2.501 71 D HA 0.338 4.979 4.640 0.002 0.000 0.226 71 D C 0.790 177.117 176.300 0.045 0.000 1.198 71 D CA 0.449 54.468 54.000 0.033 0.000 0.830 71 D CB 0.365 41.183 40.800 0.029 0.000 1.014 71 D HN 0.467 nan 8.370 nan 0.000 0.496 72 K N -0.070 120.365 120.400 0.059 0.000 2.400 72 K HA 0.792 5.114 4.320 0.002 0.000 0.246 72 K C -0.677 175.991 176.600 0.113 0.000 0.995 72 K CA -0.989 55.350 56.287 0.087 0.000 0.840 72 K CB 2.494 35.054 32.500 0.102 0.000 1.293 72 K HN -0.112 nan 8.250 nan 0.000 0.445 73 A N 0.737 123.655 122.820 0.163 0.000 2.303 73 A HA 0.778 5.099 4.320 0.002 0.000 0.317 73 A C -0.968 176.849 177.584 0.389 0.000 1.149 73 A CA -0.430 51.757 52.037 0.250 0.000 0.822 73 A CB 0.925 20.073 19.000 0.247 0.000 1.131 73 A HN 0.677 nan 8.150 nan 0.000 0.493 74 A N 1.174 124.203 122.820 0.348 0.000 2.449 74 A HA 0.651 4.972 4.320 0.002 0.000 0.302 74 A C -1.294 176.181 177.584 -0.181 0.000 1.048 74 A CA -0.437 51.699 52.037 0.165 0.000 0.708 74 A CB 1.248 20.276 19.000 0.046 0.000 1.274 74 A HN 1.591 nan 8.150 nan 0.000 0.410 75 L N 1.773 122.557 121.223 -0.731 0.000 2.305 75 L HA 0.700 5.041 4.340 0.002 0.000 0.284 75 L C -0.407 176.144 176.870 -0.532 0.000 1.013 75 L CA 0.353 54.596 54.840 -0.994 0.000 0.819 75 L CB 1.726 42.694 42.059 -1.817 0.000 1.227 75 L HN 0.598 nan 8.230 nan 0.000 0.417 76 T N 6.784 121.137 114.554 -0.335 0.000 2.758 76 T HA 0.556 4.907 4.350 0.002 0.000 0.285 76 T C -0.005 174.529 174.700 -0.277 0.000 0.981 76 T CA -0.010 61.938 62.100 -0.253 0.000 0.965 76 T CB 0.497 69.264 68.868 -0.167 0.000 0.927 76 T HN 0.432 nan 8.240 nan 0.000 0.448 77 I N 3.195 123.569 120.570 -0.327 0.000 2.371 77 I HA 0.485 4.656 4.170 0.002 0.000 0.282 77 I C 0.625 176.531 176.117 -0.352 0.000 1.031 77 I CA -0.877 60.148 61.300 -0.459 0.000 1.180 77 I CB 0.870 38.575 38.000 -0.492 0.000 1.336 77 I HN 0.609 nan 8.210 nan 0.000 0.467 78 A N 4.279 126.901 122.820 -0.330 0.000 2.340 78 A HA 0.618 4.939 4.320 0.002 0.000 0.268 78 A C 1.113 178.560 177.584 -0.229 0.000 1.100 78 A CA 0.156 52.058 52.037 -0.224 0.000 0.803 78 A CB 0.330 19.228 19.000 -0.170 0.000 1.043 78 A HN 1.090 nan 8.150 nan 0.000 0.488 79 G N 2.226 110.931 108.800 -0.158 0.000 2.386 79 G HA2 -0.162 3.799 3.960 0.002 0.000 0.295 79 G HA3 -0.162 3.799 3.960 0.002 0.000 0.295 79 G C 0.310 175.122 174.900 -0.146 0.000 0.979 79 G CA 0.495 45.517 45.100 -0.131 0.000 1.193 79 G HN 1.170 nan 8.290 nan 0.000 0.508 80 T N 1.650 116.118 114.554 -0.145 0.000 2.934 80 T HA 0.320 4.671 4.350 0.002 0.000 0.306 80 T C 0.582 175.237 174.700 -0.074 0.000 1.042 80 T CA 0.278 62.300 62.100 -0.129 0.000 1.145 80 T CB 1.102 69.905 68.868 -0.108 0.000 0.982 80 T HN 0.511 nan 8.240 nan 0.000 0.544 81 Q N 1.327 121.099 119.800 -0.047 0.000 2.297 81 Q HA 0.322 4.664 4.340 0.002 0.000 0.269 81 Q C 1.724 177.726 176.000 0.003 0.000 1.051 81 Q CA -0.531 55.261 55.803 -0.018 0.000 0.869 81 Q CB 1.230 29.967 28.738 -0.002 0.000 1.346 81 Q HN 0.859 nan 8.270 nan 0.000 0.457 82 T N -1.917 112.633 114.554 -0.008 0.000 2.833 82 T HA -0.158 4.193 4.350 0.002 0.000 0.269 82 T C 1.049 175.753 174.700 0.008 0.000 1.054 82 T CA 1.516 63.609 62.100 -0.012 0.000 1.135 82 T CB -0.011 68.828 68.868 -0.048 0.000 0.869 82 T HN 0.631 nan 8.240 nan 0.000 0.466 83 E N 1.569 121.780 120.200 0.019 0.000 2.516 83 E HA -0.077 4.274 4.350 0.002 0.000 0.199 83 E C 0.664 177.320 176.600 0.093 0.000 1.069 83 E CA 0.539 56.959 56.400 0.034 0.000 0.876 83 E CB -0.327 29.389 29.700 0.027 0.000 0.843 83 E HN 0.541 nan 8.360 nan 0.000 0.530 84 D N 1.442 121.923 120.400 0.134 0.000 2.349 84 D HA -0.038 4.603 4.640 0.002 0.000 0.215 84 D C 0.169 176.631 176.300 0.269 0.000 1.016 84 D CA 0.176 54.332 54.000 0.260 0.000 0.870 84 D CB 0.028 40.965 40.800 0.229 0.000 0.917 84 D HN 0.354 nan 8.370 nan 0.000 0.524 85 E N 0.879 121.168 120.200 0.148 0.000 2.238 85 E HA 0.305 4.656 4.350 0.002 0.000 0.264 85 E C -0.552 176.095 176.600 0.080 0.000 1.136 85 E CA -0.283 56.196 56.400 0.131 0.000 0.929 85 E CB 0.227 29.977 29.700 0.084 0.000 1.010 85 E HN 0.118 nan 8.360 nan 0.000 0.440 86 A N 3.927 126.809 122.820 0.102 0.000 2.467 86 A HA 0.496 4.817 4.320 0.002 0.000 0.301 86 A C -1.669 175.845 177.584 -0.118 0.000 1.126 86 A CA -0.854 51.124 52.037 -0.098 0.000 0.632 86 A CB 0.574 19.392 19.000 -0.303 0.000 1.331 86 A HN 0.447 nan 8.150 nan 0.000 0.482 87 I N 0.305 120.713 120.570 -0.270 0.000 2.412 87 I HA 0.530 4.701 4.170 0.002 0.000 0.296 87 I C -1.311 174.536 176.117 -0.450 0.000 0.987 87 I CA -0.035 61.123 61.300 -0.237 0.000 1.180 87 I CB 1.230 39.110 38.000 -0.199 0.000 1.340 87 I HN 0.464 nan 8.210 nan 0.000 0.455 88 Y N 5.606 125.833 120.300 -0.121 0.000 2.328 88 Y HA 0.571 5.122 4.550 0.002 0.000 0.336 88 Y C -0.695 175.201 175.900 -0.007 0.000 0.960 88 Y CA -0.549 57.602 58.100 0.085 0.000 1.134 88 Y CB 1.113 39.716 38.460 0.238 0.000 1.166 88 Y HN 0.304 nan 8.280 nan 0.000 0.464 89 F N 2.764 122.958 119.950 0.406 0.000 2.443 89 F HA 0.592 5.120 4.527 0.002 0.000 0.335 89 F C 0.310 176.194 175.800 0.140 0.000 1.104 89 F CA -1.013 57.167 58.000 0.300 0.000 1.013 89 F CB 1.102 40.278 39.000 0.293 0.000 1.136 89 F HN 0.532 nan 8.300 nan 0.000 0.470 90 c N 1.283 119.879 118.600 -0.006 0.000 2.399 90 c HA 0.995 5.567 4.570 0.002 0.000 0.348 90 c C -0.336 173.634 174.090 -0.201 0.000 1.183 90 c CA -0.768 55.198 56.329 -0.605 0.000 2.023 90 c CB 0.648 42.380 42.510 -1.297 0.000 2.361 90 c HN 1.065 nan 8.230 nan 0.000 0.521 91 A N 2.646 125.267 122.820 -0.332 0.000 2.398 91 A HA 0.801 5.122 4.320 0.002 0.000 0.301 91 A C -1.077 176.504 177.584 -0.005 0.000 1.041 91 A CA -0.510 51.322 52.037 -0.341 0.000 0.711 91 A CB 0.785 19.261 19.000 -0.873 0.000 1.240 91 A HN 1.003 nan 8.150 nan 0.000 0.420 92 L N 2.155 123.406 121.223 0.047 0.000 2.346 92 L HA 0.505 4.846 4.340 0.002 0.000 0.274 92 L C -0.429 176.250 176.870 -0.318 0.000 1.007 92 L CA -0.582 54.194 54.840 -0.107 0.000 0.818 92 L CB 1.912 43.760 42.059 -0.352 0.000 1.284 92 L HN 0.861 nan 8.230 nan 0.000 0.424 93 W N 3.345 124.108 121.300 -0.895 0.000 2.351 93 W HA 0.328 4.989 4.660 0.002 0.000 0.311 93 W C -1.592 174.358 176.519 -0.948 0.000 1.168 93 W CA -0.464 56.142 57.345 -1.232 0.000 1.200 93 W CB 1.054 29.701 29.460 -1.356 0.000 1.221 93 W HN 0.463 nan 8.180 nan 0.000 0.519 94 Y N 5.517 125.085 120.300 -1.220 0.000 2.638 94 Y HA 0.084 4.634 4.550 0.002 0.000 0.367 94 Y C 1.223 176.471 175.900 -1.086 0.000 1.001 94 Y CA -0.070 57.437 58.100 -0.988 0.000 1.133 94 Y CB 0.459 38.425 38.460 -0.823 0.000 1.199 94 Y HN 0.630 nan 8.280 nan 0.000 0.642 95 S N 0.293 115.327 115.700 -1.110 0.000 2.083 95 S HA -0.353 4.118 4.470 0.002 0.000 0.220 95 S C 0.970 175.164 174.600 -0.676 0.000 1.119 95 S CA 2.340 60.164 58.200 -0.627 0.000 1.692 95 S CB -0.840 62.227 63.200 -0.223 0.000 2.260 95 S HN 0.847 nan 8.310 nan 0.000 0.584 96 N N 0.991 119.153 118.700 -0.896 0.000 2.110 96 N HA 0.155 4.896 4.740 0.002 0.000 0.230 96 N C -0.382 174.895 175.510 -0.389 0.000 1.353 96 N CA 0.371 53.133 53.050 -0.481 0.000 0.807 96 N CB 0.006 38.434 38.487 -0.099 0.000 1.244 96 N HN 0.850 nan 8.380 nan 0.000 0.504 97 H N -2.847 115.617 119.070 -1.010 0.000 3.068 97 H HA 0.367 4.924 4.556 0.002 0.000 0.342 97 H C -1.894 173.254 175.328 -0.301 0.000 1.284 97 H CA -0.772 55.056 56.048 -0.366 0.000 1.181 97 H CB -0.078 29.605 29.762 -0.132 0.000 1.898 97 H HN -0.014 nan 8.280 nan 0.000 0.540 98 W N 1.284 122.657 121.300 0.122 0.000 2.512 98 W HA 0.582 5.243 4.660 0.001 0.000 0.335 98 W C -0.497 176.030 176.519 0.013 0.000 1.088 98 W CA -0.672 56.701 57.345 0.046 0.000 1.236 98 W CB 1.996 31.462 29.460 0.011 0.000 1.307 98 W HN 0.370 nan 8.180 nan 0.000 0.567 99 V N 3.674 123.721 119.914 0.222 0.000 2.577 99 V HA 0.362 4.483 4.120 0.002 0.000 0.303 99 V C -0.625 175.527 176.094 0.096 0.000 1.042 99 V CA -1.222 61.206 62.300 0.214 0.000 0.872 99 V CB 0.919 32.901 31.823 0.266 0.000 0.998 99 V HN 0.297 nan 8.190 nan 0.000 0.423 100 F N 2.168 122.216 119.950 0.163 0.000 2.375 100 F HA 0.650 5.178 4.527 0.001 0.000 0.333 100 F C 1.297 177.189 175.800 0.154 0.000 1.104 100 F CA 0.350 58.423 58.000 0.123 0.000 1.149 100 F CB 1.214 40.235 39.000 0.036 0.000 1.190 100 F HN 0.607 nan 8.300 nan 0.000 0.533 101 G N 0.602 109.634 108.800 0.386 0.000 2.599 101 G HA2 0.365 4.326 3.960 0.002 0.000 0.264 101 G HA3 0.365 4.326 3.960 0.002 0.000 0.264 101 G C 0.966 176.108 174.900 0.402 0.000 1.200 101 G CA -0.303 44.973 45.100 0.293 0.000 0.896 101 G HN 0.917 nan 8.290 nan 0.000 0.536 102 G N -1.229 107.738 108.800 0.279 0.000 2.598 102 G HA2 0.456 4.417 3.960 0.002 0.000 0.215 102 G HA3 0.456 4.417 3.960 0.002 0.000 0.215 102 G C 1.011 176.048 174.900 0.229 0.000 1.131 102 G CA 0.967 46.234 45.100 0.278 0.000 0.785 102 G HN 1.979 nan 8.290 nan 0.000 0.539 103 G N -1.782 107.061 108.800 0.072 0.000 2.692 103 G HA2 0.125 4.086 3.960 0.002 0.000 0.686 103 G HA3 0.125 4.086 3.960 0.002 0.000 0.686 103 G C -0.546 174.269 174.900 -0.143 0.000 1.243 103 G CA -0.381 44.487 45.100 -0.385 0.000 0.782 103 G HN 0.614 nan 8.290 nan 0.000 0.625 104 T N 1.091 115.592 114.554 -0.088 0.000 2.812 104 T HA 0.592 4.943 4.350 0.002 0.000 0.282 104 T C 0.304 175.055 174.700 0.086 0.000 0.990 104 T CA -0.599 61.539 62.100 0.065 0.000 0.960 104 T CB 1.606 70.579 68.868 0.176 0.000 0.948 104 T HN 0.798 nan 8.240 nan 0.000 0.438 105 R N 3.055 123.597 120.500 0.070 0.000 2.202 105 R HA 0.504 4.845 4.340 0.002 0.000 0.334 105 R C -1.123 175.256 176.300 0.131 0.000 1.036 105 R CA -0.732 55.420 56.100 0.087 0.000 0.878 105 R CB -0.168 30.168 30.300 0.060 0.000 1.067 105 R HN 0.472 nan 8.270 nan 0.000 0.457 106 L N 4.156 125.497 121.223 0.198 0.000 2.265 106 L HA 0.480 4.821 4.340 0.002 0.000 0.289 106 L C -0.865 176.090 176.870 0.142 0.000 1.033 106 L CA 0.300 55.242 54.840 0.171 0.000 0.814 106 L CB 1.816 44.008 42.059 0.221 0.000 1.203 106 L HN 0.700 nan 8.230 nan 0.000 0.423 107 T N 4.515 119.133 114.554 0.106 0.000 2.795 107 T HA 0.489 4.840 4.350 0.002 0.000 0.282 107 T C -0.479 174.277 174.700 0.092 0.000 0.980 107 T CA -0.351 61.817 62.100 0.113 0.000 1.012 107 T CB 1.312 70.245 68.868 0.108 0.000 0.936 107 T HN 0.317 nan 8.240 nan 0.000 0.457 108 V N 5.646 125.620 119.914 0.099 0.000 2.350 108 V HA 0.341 4.462 4.120 0.002 0.000 0.276 108 V C 0.380 176.519 176.094 0.075 0.000 1.028 108 V CA -0.751 61.587 62.300 0.064 0.000 0.860 108 V CB 0.650 32.498 31.823 0.041 0.000 0.990 108 V HN 0.733 nan 8.190 nan 0.000 0.453 109 L N 3.694 124.952 121.223 0.058 0.000 2.466 109 L HA 0.525 4.866 4.340 0.002 0.000 0.257 109 L C 1.549 178.445 176.870 0.043 0.000 1.189 109 L CA 0.631 55.509 54.840 0.064 0.000 0.813 109 L CB 0.261 42.347 42.059 0.046 0.000 1.118 109 L HN 0.878 nan 8.230 nan 0.000 0.471 110 G N 0.217 109.050 108.800 0.055 0.000 2.168 110 G HA2 -0.266 3.695 3.960 0.002 0.000 0.263 110 G HA3 -0.266 3.695 3.960 0.002 0.000 0.263 110 G C 0.264 175.168 174.900 0.008 0.000 0.977 110 G CA -0.121 44.998 45.100 0.033 0.000 0.659 110 G HN 0.638 nan 8.290 nan 0.000 0.533 111 Q N 1.264 121.056 119.800 -0.013 0.000 2.313 111 Q HA 0.350 4.691 4.340 0.002 0.000 0.266 111 Q C -1.631 174.307 176.000 -0.103 0.000 0.989 111 Q CA -1.081 54.618 55.803 -0.173 0.000 0.890 111 Q CB 0.877 29.316 28.738 -0.498 0.000 1.200 111 Q HN 0.391 nan 8.270 nan 0.000 0.396 112 P HA -0.036 nan 4.420 nan 0.000 0.269 112 P C -0.706 176.659 177.300 0.108 0.000 1.209 112 P CA -0.035 63.069 63.100 0.007 0.000 0.776 112 P CB 0.750 32.441 31.700 -0.015 0.000 0.876 113 K N 1.230 121.737 120.400 0.179 0.000 2.414 113 K HA 0.201 4.522 4.320 0.002 0.000 0.272 113 K C -0.316 176.418 176.600 0.222 0.000 0.993 113 K CA 0.008 56.455 56.287 0.267 0.000 0.964 113 K CB 0.160 32.759 32.500 0.165 0.000 0.925 113 K HN 0.399 nan 8.250 nan 0.000 0.487 114 S N 2.001 117.885 115.700 0.307 0.000 2.736 114 S HA 0.226 4.697 4.470 0.002 0.000 0.285 114 S C -1.256 173.433 174.600 0.148 0.000 1.163 114 S CA -0.686 57.630 58.200 0.193 0.000 1.025 114 S CB 1.231 64.534 63.200 0.171 0.000 1.030 114 S HN 0.621 nan 8.310 nan 0.000 0.486 115 S N 5.814 121.560 115.700 0.076 0.000 2.564 115 S HA 0.347 4.818 4.470 0.002 0.000 0.278 115 S C -2.289 172.275 174.600 -0.061 0.000 1.333 115 S CA -0.689 57.507 58.200 -0.007 0.000 1.048 115 S CB 0.411 63.619 63.200 0.015 0.000 0.900 115 S HN 0.657 nan 8.310 nan 0.000 0.505 116 P HA 0.058 nan 4.420 nan 0.000 0.268 116 P C -0.747 176.547 177.300 -0.009 0.000 1.204 116 P CA -0.156 62.923 63.100 -0.036 0.000 0.768 116 P CB 0.610 32.202 31.700 -0.180 0.000 0.842 117 S N 2.512 118.233 115.700 0.036 0.000 2.410 117 S HA 0.344 4.815 4.470 0.002 0.000 0.304 117 S C -0.292 174.305 174.600 -0.004 0.000 1.095 117 S CA -0.585 57.620 58.200 0.007 0.000 1.089 117 S CB -0.387 62.823 63.200 0.016 0.000 0.968 117 S HN 0.187 nan 8.310 nan 0.000 0.480 118 V N 5.122 125.008 119.914 -0.047 0.000 2.547 118 V HA 0.654 4.775 4.120 0.002 0.000 0.299 118 V C 0.004 176.024 176.094 -0.122 0.000 1.040 118 V CA -0.608 61.642 62.300 -0.082 0.000 0.913 118 V CB 1.995 33.750 31.823 -0.114 0.000 0.992 118 V HN 0.889 nan 8.190 nan 0.000 0.449 119 T N 5.153 119.607 114.554 -0.167 0.000 2.991 119 T HA 0.505 4.856 4.350 0.002 0.000 0.303 119 T C -1.135 173.337 174.700 -0.379 0.000 1.015 119 T CA -0.342 61.567 62.100 -0.318 0.000 1.007 119 T CB 1.593 70.209 68.868 -0.420 0.000 1.034 119 T HN 0.427 nan 8.240 nan 0.000 0.446 120 L N 3.816 124.816 121.223 -0.373 0.000 2.296 120 L HA 0.745 5.086 4.340 0.002 0.000 0.286 120 L C -1.645 175.068 176.870 -0.262 0.000 1.023 120 L CA -0.704 54.010 54.840 -0.210 0.000 0.812 120 L CB 0.225 42.238 42.059 -0.078 0.000 1.223 120 L HN 0.600 nan 8.230 nan 0.000 0.421 121 F N 6.445 126.432 119.950 0.062 0.000 2.469 121 F HA 0.629 5.157 4.527 0.002 0.000 0.332 121 F C -1.853 173.951 175.800 0.006 0.000 1.103 121 F CA -1.721 56.300 58.000 0.035 0.000 0.979 121 F CB 1.588 40.599 39.000 0.019 0.000 1.137 121 F HN 0.443 nan 8.300 nan 0.000 0.463 122 P HA 0.211 nan 4.420 nan 0.000 0.278 122 P C -2.720 174.450 177.300 -0.216 0.000 1.258 122 P CA -1.742 61.317 63.100 -0.068 0.000 0.811 122 P CB 0.415 32.134 31.700 0.032 0.000 1.063 123 P HA 0.036 nan 4.420 nan 0.000 0.275 123 P C 0.192 177.296 177.300 -0.326 0.000 1.227 123 P CA 0.086 62.914 63.100 -0.453 0.000 0.781 123 P CB 0.371 31.648 31.700 -0.706 0.000 0.906 124 S N 0.865 116.445 115.700 -0.200 0.000 2.600 124 S HA 0.062 4.533 4.470 0.002 0.000 0.265 124 S C 1.566 176.092 174.600 -0.123 0.000 1.325 124 S CA 0.108 58.231 58.200 -0.128 0.000 1.002 124 S CB 0.148 63.290 63.200 -0.097 0.000 0.921 124 S HN 0.556 nan 8.310 nan 0.000 0.554 125 S N 0.736 116.397 115.700 -0.066 0.000 2.402 125 S HA -0.128 4.343 4.470 0.002 0.000 0.229 125 S C 1.317 175.893 174.600 -0.040 0.000 1.021 125 S CA 0.968 59.146 58.200 -0.037 0.000 0.974 125 S CB -0.764 62.435 63.200 -0.002 0.000 0.800 125 S HN 0.795 nan 8.310 nan 0.000 0.484 126 E N 1.634 121.806 120.200 -0.046 0.000 2.077 126 E HA -0.106 4.245 4.350 0.002 0.000 0.193 126 E C 2.085 178.655 176.600 -0.052 0.000 0.989 126 E CA 1.391 57.766 56.400 -0.041 0.000 0.800 126 E CB -0.245 29.431 29.700 -0.041 0.000 0.746 126 E HN 0.786 nan 8.360 nan 0.000 0.452 127 E N 0.489 120.644 120.200 -0.075 0.000 2.107 127 E HA -0.128 4.224 4.350 0.002 0.000 0.191 127 E C 1.894 178.446 176.600 -0.080 0.000 0.982 127 E CA 0.485 56.834 56.400 -0.085 0.000 0.809 127 E CB 0.000 29.631 29.700 -0.115 0.000 0.756 127 E HN 0.239 nan 8.360 nan 0.000 0.459 128 L N 0.847 122.017 121.223 -0.089 0.000 2.261 128 L HA -0.167 4.174 4.340 0.002 0.000 0.216 128 L C 2.019 178.880 176.870 -0.016 0.000 1.114 128 L CA 1.112 55.917 54.840 -0.058 0.000 0.777 128 L CB -0.285 41.744 42.059 -0.049 0.000 0.910 128 L HN 0.172 nan 8.230 nan 0.000 0.440 129 E N -0.693 119.496 120.200 -0.018 0.000 2.418 129 E HA -0.126 4.225 4.350 0.002 0.000 0.197 129 E C 1.733 178.327 176.600 -0.009 0.000 1.026 129 E CA 1.320 57.716 56.400 -0.007 0.000 0.862 129 E CB 0.060 29.755 29.700 -0.008 0.000 0.799 129 E HN 0.521 nan 8.360 nan 0.000 0.518 130 T N -2.580 111.962 114.554 -0.020 0.000 3.122 130 T HA 0.112 4.463 4.350 0.002 0.000 0.250 130 T C 0.287 174.978 174.700 -0.015 0.000 1.067 130 T CA 0.100 62.188 62.100 -0.020 0.000 0.966 130 T CB -0.245 68.604 68.868 -0.032 0.000 1.002 130 T HN 0.153 nan 8.240 nan 0.000 0.542 131 N N 0.232 118.928 118.700 -0.007 0.000 2.829 131 N HA -0.122 4.619 4.740 0.002 0.000 0.250 131 N C -0.911 174.600 175.510 0.002 0.000 1.090 131 N CA 0.655 53.709 53.050 0.007 0.000 0.781 131 N CB -0.537 37.957 38.487 0.012 0.000 1.124 131 N HN 0.338 nan 8.380 nan 0.000 0.559 132 K N 0.282 120.669 120.400 -0.023 0.000 2.328 132 K HA 0.861 5.182 4.320 0.002 0.000 0.246 132 K C -0.682 175.870 176.600 -0.081 0.000 0.955 132 K CA -0.549 55.714 56.287 -0.041 0.000 0.817 132 K CB 2.214 34.681 32.500 -0.055 0.000 1.208 132 K HN 0.090 nan 8.250 nan 0.000 0.432 133 A N 1.172 123.936 122.820 -0.095 0.000 2.381 133 A HA 0.656 4.977 4.320 0.002 0.000 0.299 133 A C -0.989 176.492 177.584 -0.172 0.000 1.049 133 A CA -0.551 51.371 52.037 -0.193 0.000 0.715 133 A CB 1.109 20.005 19.000 -0.174 0.000 1.222 133 A HN 0.496 nan 8.150 nan 0.000 0.428 134 T N 2.892 117.326 114.554 -0.200 0.000 2.840 134 T HA 0.532 4.883 4.350 0.002 0.000 0.287 134 T C -0.879 173.759 174.700 -0.102 0.000 0.991 134 T CA -0.255 61.775 62.100 -0.117 0.000 0.964 134 T CB 0.776 69.604 68.868 -0.065 0.000 0.954 134 T HN 0.377 nan 8.240 nan 0.000 0.438 135 L N 3.508 124.695 121.223 -0.059 0.000 2.295 135 L HA 0.589 4.930 4.340 0.002 0.000 0.285 135 L C -0.250 176.762 176.870 0.238 0.000 1.035 135 L CA -0.519 54.354 54.840 0.054 0.000 0.806 135 L CB 1.567 43.683 42.059 0.095 0.000 1.214 135 L HN 0.412 nan 8.230 nan 0.000 0.426 136 V N 2.148 122.238 119.914 0.293 0.000 2.398 136 V HA 0.329 4.450 4.120 0.002 0.000 0.286 136 V C -0.398 175.882 176.094 0.310 0.000 1.026 136 V CA -0.615 61.846 62.300 0.268 0.000 0.868 136 V CB 1.635 33.599 31.823 0.235 0.000 0.982 136 V HN 0.876 nan 8.190 nan 0.000 0.443 137 c N 6.010 124.733 118.600 0.204 0.000 2.291 137 c HA 0.664 5.235 4.570 0.002 0.000 0.322 137 c C 0.822 174.919 174.090 0.010 0.000 1.205 137 c CA -0.381 55.991 56.329 0.071 0.000 1.495 137 c CB -0.269 42.199 42.510 -0.070 0.000 2.127 137 c HN 1.027 nan 8.230 nan 0.000 0.452 138 T N 4.026 118.610 114.554 0.050 0.000 2.882 138 T HA 0.699 5.050 4.350 0.002 0.000 0.287 138 T C -0.548 174.172 174.700 0.033 0.000 0.992 138 T CA -0.406 61.733 62.100 0.065 0.000 1.076 138 T CB 0.743 69.712 68.868 0.167 0.000 0.961 138 T HN 0.585 nan 8.240 nan 0.000 0.490 139 I N 3.233 123.850 120.570 0.078 0.000 2.468 139 I HA 0.431 4.603 4.170 0.002 0.000 0.284 139 I C 0.314 176.586 176.117 0.258 0.000 1.038 139 I CA -0.731 60.645 61.300 0.127 0.000 1.083 139 I CB 2.085 40.145 38.000 0.101 0.000 1.223 139 I HN 0.984 nan 8.210 nan 0.000 0.443 140 T N -0.337 114.337 114.554 0.200 0.000 2.864 140 T HA 0.400 4.751 4.350 0.002 0.000 0.289 140 T C -0.152 174.619 174.700 0.117 0.000 1.082 140 T CA -0.634 61.540 62.100 0.124 0.000 1.009 140 T CB 1.884 70.778 68.868 0.044 0.000 1.234 140 T HN 0.638 nan 8.240 nan 0.000 0.526 141 D N 0.319 120.708 120.400 -0.018 0.000 2.751 141 D HA -0.145 4.497 4.640 0.002 0.000 0.233 141 D C -0.385 175.957 176.300 0.069 0.000 1.149 141 D CA 0.859 54.854 54.000 -0.008 0.000 0.682 141 D CB -1.640 39.167 40.800 0.013 0.000 1.068 141 D HN 0.644 nan 8.370 nan 0.000 0.429 142 F N -0.779 119.181 119.950 0.016 0.000 2.422 142 F HA 0.679 5.207 4.527 0.001 0.000 0.333 142 F C -0.490 175.416 175.800 0.176 0.000 1.095 142 F CA -1.331 56.618 58.000 -0.086 0.000 1.038 142 F CB 1.125 39.888 39.000 -0.396 0.000 1.156 142 F HN -0.090 nan 8.300 nan 0.000 0.483 143 Y N 3.674 124.150 120.300 0.293 0.000 2.401 143 Y HA 0.513 5.064 4.550 0.002 0.000 0.330 143 Y C -2.934 173.203 175.900 0.395 0.000 1.071 143 Y CA -2.598 55.693 58.100 0.318 0.000 1.049 143 Y CB 2.449 41.033 38.460 0.206 0.000 1.239 143 Y HN 0.453 nan 8.280 nan 0.000 0.437 144 P HA 0.145 nan 4.420 nan 0.000 0.271 144 P C 0.114 177.273 177.300 -0.236 0.000 1.233 144 P CA 0.111 62.849 63.100 -0.603 0.000 0.789 144 P CB 0.767 32.209 31.700 -0.430 0.000 0.951 145 G N 0.378 108.715 108.800 -0.773 0.000 3.325 145 G HA2 0.260 4.221 3.960 0.002 0.000 0.242 145 G HA3 0.260 4.221 3.960 0.002 0.000 0.242 145 G C -0.529 174.270 174.900 -0.169 0.000 1.120 145 G CA 0.323 44.890 45.100 -0.888 0.000 1.778 145 G HN 0.429 nan 8.290 nan 0.000 0.610 146 V N 0.563 120.519 119.914 0.069 0.000 2.612 146 V HA 0.646 4.768 4.120 0.002 0.000 0.301 146 V C -0.668 175.401 176.094 -0.043 0.000 1.059 146 V CA -0.618 61.689 62.300 0.011 0.000 0.886 146 V CB 2.180 33.960 31.823 -0.071 0.000 1.007 146 V HN 0.479 nan 8.190 nan 0.000 0.426 147 V N 2.930 122.748 119.914 -0.159 0.000 3.078 147 V HA 0.964 5.085 4.120 0.002 0.000 0.311 147 V C -0.347 175.662 176.094 -0.142 0.000 1.138 147 V CA -0.214 61.932 62.300 -0.256 0.000 1.007 147 V CB 2.022 33.473 31.823 -0.620 0.000 1.045 147 V HN 1.025 nan 8.190 nan 0.000 0.432 148 T N -0.245 114.238 114.554 -0.118 0.000 2.863 148 T HA 0.842 5.193 4.350 0.002 0.000 0.285 148 T C -0.741 173.910 174.700 -0.082 0.000 1.009 148 T CA -0.731 61.328 62.100 -0.068 0.000 0.989 148 T CB 1.633 70.473 68.868 -0.046 0.000 1.004 148 T HN 1.005 nan 8.240 nan 0.000 0.455 149 V N 2.500 122.389 119.914 -0.043 0.000 2.604 149 V HA 0.573 4.694 4.120 0.002 0.000 0.305 149 V C -0.851 175.242 176.094 -0.002 0.000 1.043 149 V CA -0.775 61.486 62.300 -0.065 0.000 0.888 149 V CB 1.830 33.633 31.823 -0.032 0.000 0.995 149 V HN 0.995 nan 8.190 nan 0.000 0.429 150 D N 2.470 122.827 120.400 -0.073 0.000 2.738 150 D HA 0.433 5.074 4.640 0.002 0.000 0.237 150 D C -1.376 174.904 176.300 -0.034 0.000 1.123 150 D CA -0.187 53.827 54.000 0.024 0.000 0.856 150 D CB 2.625 43.425 40.800 0.000 0.000 1.552 150 D HN 0.434 nan 8.370 nan 0.000 0.480 151 W N 1.060 122.370 121.300 0.017 0.000 2.689 151 W HA 0.433 5.094 4.660 0.002 0.000 0.340 151 W C 0.165 176.694 176.519 0.017 0.000 1.060 151 W CA -0.659 56.705 57.345 0.031 0.000 1.218 151 W CB 1.777 31.270 29.460 0.054 0.000 1.410 151 W HN -0.098 nan 8.180 nan 0.000 0.528 152 K N 1.813 122.381 120.400 0.281 0.000 2.507 152 K HA 0.572 4.893 4.320 0.002 0.000 0.251 152 K C -1.545 175.110 176.600 0.093 0.000 0.943 152 K CA -0.849 55.520 56.287 0.136 0.000 0.794 152 K CB 2.377 34.913 32.500 0.061 0.000 1.188 152 K HN 0.165 nan 8.250 nan 0.000 0.428 153 V N 3.532 123.438 119.914 -0.013 0.000 2.357 153 V HA 0.142 4.263 4.120 0.002 0.000 0.284 153 V C -0.326 175.669 176.094 -0.164 0.000 1.018 153 V CA -0.525 61.653 62.300 -0.203 0.000 0.841 153 V CB 1.253 32.879 31.823 -0.328 0.000 0.991 153 V HN 0.885 nan 8.190 nan 0.000 0.437 154 D N 4.403 124.698 120.400 -0.174 0.000 2.870 154 D HA -0.187 4.454 4.640 0.002 0.000 0.228 154 D C 1.340 177.615 176.300 -0.041 0.000 1.147 154 D CA 1.872 55.821 54.000 -0.084 0.000 0.757 154 D CB -1.206 39.583 40.800 -0.018 0.000 1.091 154 D HN 1.338 nan 8.370 nan 0.000 0.429 155 G N -1.507 107.272 108.800 -0.035 0.000 2.253 155 G HA2 -0.301 3.660 3.960 0.002 0.000 0.251 155 G HA3 -0.301 3.660 3.960 0.002 0.000 0.251 155 G C 0.449 175.345 174.900 -0.006 0.000 0.998 155 G CA 0.913 46.004 45.100 -0.015 0.000 0.621 155 G HN 1.079 nan 8.290 nan 0.000 0.524 156 T N 0.383 114.932 114.554 -0.009 0.000 2.806 156 T HA 0.606 4.957 4.350 0.002 0.000 0.290 156 T C -2.501 172.206 174.700 0.013 0.000 0.966 156 T CA -1.713 60.387 62.100 0.001 0.000 1.060 156 T CB 2.332 71.201 68.868 0.001 0.000 0.927 156 T HN 0.080 nan 8.240 nan 0.000 0.485 157 P HA 0.161 nan 4.420 nan 0.000 0.264 157 P C -0.396 176.932 177.300 0.046 0.000 1.193 157 P CA -0.344 62.785 63.100 0.047 0.000 0.763 157 P CB 0.350 32.073 31.700 0.038 0.000 0.810 158 V N 3.238 123.198 119.914 0.077 0.000 2.583 158 V HA 0.194 4.315 4.120 0.002 0.000 0.287 158 V C 1.436 177.556 176.094 0.044 0.000 1.051 158 V CA 0.388 62.716 62.300 0.047 0.000 1.010 158 V CB 0.861 32.711 31.823 0.046 0.000 0.988 158 V HN 0.710 nan 8.190 nan 0.000 0.478 159 T N 0.345 114.910 114.554 0.018 0.000 3.084 159 T HA 0.312 4.663 4.350 0.002 0.000 0.270 159 T C 0.094 174.798 174.700 0.007 0.000 1.008 159 T CA -0.120 61.991 62.100 0.019 0.000 0.900 159 T CB 0.127 69.005 68.868 0.016 0.000 1.084 159 T HN 0.622 nan 8.240 nan 0.000 0.538 160 Q N -0.515 119.279 119.800 -0.010 0.000 2.435 160 Q HA 0.495 4.836 4.340 0.002 0.000 0.282 160 Q C 0.331 176.298 176.000 -0.054 0.000 1.020 160 Q CA -0.061 55.729 55.803 -0.022 0.000 0.820 160 Q CB 1.379 30.108 28.738 -0.015 0.000 1.436 160 Q HN 0.394 nan 8.270 nan 0.000 0.395 161 G N 1.680 110.448 108.800 -0.053 0.000 2.162 161 G HA2 -0.262 3.699 3.960 0.002 0.000 0.260 161 G HA3 -0.262 3.699 3.960 0.002 0.000 0.260 161 G C -0.117 174.708 174.900 -0.125 0.000 0.976 161 G CA 0.682 45.733 45.100 -0.081 0.000 0.655 161 G HN 0.420 nan 8.290 nan 0.000 0.533 162 M N 0.382 119.917 119.600 -0.107 0.000 2.264 162 M HA 0.581 5.062 4.480 0.002 0.000 0.352 162 M C -0.062 176.252 176.300 0.022 0.000 1.173 162 M CA -0.040 55.192 55.300 -0.113 0.000 1.075 162 M CB 1.503 34.067 32.600 -0.061 0.000 1.621 162 M HN 0.060 nan 8.290 nan 0.000 0.457 163 E N 1.868 122.128 120.200 0.099 0.000 2.274 163 E HA 0.391 4.742 4.350 0.002 0.000 0.269 163 E C -1.462 175.285 176.600 0.246 0.000 0.891 163 E CA -0.361 56.137 56.400 0.163 0.000 0.784 163 E CB 2.648 32.444 29.700 0.160 0.000 1.225 163 E HN 0.561 nan 8.360 nan 0.000 0.412 164 T N 1.781 116.452 114.554 0.196 0.000 2.812 164 T HA 0.297 4.648 4.350 0.002 0.000 0.282 164 T C 0.171 174.963 174.700 0.153 0.000 0.990 164 T CA -0.702 61.505 62.100 0.178 0.000 0.960 164 T CB 1.385 70.344 68.868 0.153 0.000 0.948 164 T HN 0.511 nan 8.240 nan 0.000 0.438 165 T N 1.856 116.502 114.554 0.154 0.000 2.868 165 T HA 0.352 4.704 4.350 0.002 0.000 0.292 165 T C 0.201 174.981 174.700 0.133 0.000 1.028 165 T CA -0.805 61.383 62.100 0.146 0.000 1.059 165 T CB 0.443 69.402 68.868 0.152 0.000 0.991 165 T HN 0.518 nan 8.240 nan 0.000 0.531 166 Q N 1.796 121.671 119.800 0.125 0.000 2.373 166 Q HA 0.277 4.619 4.340 0.002 0.000 0.255 166 Q C -2.276 173.821 176.000 0.160 0.000 0.980 166 Q CA -1.687 54.191 55.803 0.126 0.000 0.882 166 Q CB 0.198 28.999 28.738 0.105 0.000 1.249 166 Q HN 0.517 nan 8.270 nan 0.000 0.438 167 P HA -0.026 nan 4.420 nan 0.000 0.267 167 P C -1.060 176.380 177.300 0.233 0.000 1.209 167 P CA 0.256 63.523 63.100 0.278 0.000 0.763 167 P CB 0.777 32.682 31.700 0.343 0.000 0.816 168 S N 2.819 118.608 115.700 0.149 0.000 2.451 168 S HA 0.273 4.744 4.470 0.002 0.000 0.301 168 S C -0.284 174.262 174.600 -0.090 0.000 1.116 168 S CA -0.850 57.376 58.200 0.044 0.000 1.093 168 S CB 0.275 63.477 63.200 0.004 0.000 1.017 168 S HN 0.243 nan 8.310 nan 0.000 0.482 169 K N 3.601 123.861 120.400 -0.234 0.000 2.379 169 K HA 0.165 4.486 4.320 0.002 0.000 0.284 169 K C 0.143 176.509 176.600 -0.391 0.000 1.044 169 K CA -0.098 55.829 56.287 -0.600 0.000 0.974 169 K CB 0.407 32.525 32.500 -0.638 0.000 0.962 169 K HN 0.670 nan 8.250 nan 0.000 0.474 170 Q N 0.791 120.353 119.800 -0.396 0.000 2.318 170 Q HA 0.035 4.376 4.340 0.002 0.000 0.222 170 Q C 1.350 177.217 176.000 -0.223 0.000 1.003 170 Q CA -0.155 55.499 55.803 -0.248 0.000 0.936 170 Q CB 1.142 29.757 28.738 -0.204 0.000 1.204 170 Q HN 0.844 nan 8.270 nan 0.000 0.524 171 S N 0.507 116.112 115.700 -0.159 0.000 2.399 171 S HA -0.174 4.297 4.470 0.002 0.000 0.231 171 S C 1.140 175.670 174.600 -0.116 0.000 1.022 171 S CA 1.497 59.619 58.200 -0.130 0.000 0.983 171 S CB -0.323 62.817 63.200 -0.099 0.000 0.803 171 S HN 0.782 nan 8.310 nan 0.000 0.480 172 N N 1.822 120.453 118.700 -0.115 0.000 2.434 172 N HA 0.024 4.765 4.740 0.002 0.000 0.196 172 N C -0.104 175.337 175.510 -0.116 0.000 1.183 172 N CA 0.485 53.476 53.050 -0.099 0.000 0.849 172 N CB -0.882 37.557 38.487 -0.081 0.000 0.992 172 N HN 0.359 nan 8.380 nan 0.000 0.460 173 N N -1.330 117.282 118.700 -0.147 0.000 2.965 173 N HA -0.177 4.564 4.740 0.002 0.000 0.232 173 N C -0.708 174.742 175.510 -0.100 0.000 0.913 173 N CA 0.987 53.950 53.050 -0.144 0.000 0.981 173 N CB -1.135 37.302 38.487 -0.083 0.000 1.077 173 N HN 0.545 nan 8.380 nan 0.000 0.589 174 K N -0.324 120.013 120.400 -0.106 0.000 2.117 174 K HA 0.428 4.749 4.320 0.002 0.000 0.240 174 K C -0.320 176.117 176.600 -0.271 0.000 1.031 174 K CA -0.164 56.135 56.287 0.020 0.000 0.909 174 K CB 0.434 32.931 32.500 -0.005 0.000 1.097 174 K HN -0.024 nan 8.250 nan 0.000 0.492 175 Y N 0.329 120.350 120.300 -0.464 0.000 2.562 175 Y HA 0.421 4.973 4.550 0.002 0.000 0.343 175 Y C 0.150 175.385 175.900 -1.109 0.000 1.025 175 Y CA -1.100 56.543 58.100 -0.763 0.000 1.082 175 Y CB 1.646 39.609 38.460 -0.829 0.000 1.264 175 Y HN 0.461 nan 8.280 nan 0.000 0.478 176 M N 1.396 120.729 119.600 -0.445 0.000 2.572 176 M HA 1.038 5.519 4.480 0.002 0.000 0.299 176 M C -1.631 174.748 176.300 0.131 0.000 1.205 176 M CA -0.788 54.432 55.300 -0.133 0.000 0.876 176 M CB 2.934 35.499 32.600 -0.058 0.000 1.728 176 M HN 0.676 nan 8.290 nan 0.000 0.458 177 A N 1.170 124.156 122.820 0.277 0.000 2.612 177 A HA 0.840 5.161 4.320 0.002 0.000 0.293 177 A C -1.267 176.394 177.584 0.127 0.000 1.075 177 A CA -0.369 51.806 52.037 0.230 0.000 0.680 177 A CB 1.665 20.855 19.000 0.316 0.000 1.279 177 A HN 1.173 nan 8.150 nan 0.000 0.411 178 S N 0.047 115.776 115.700 0.049 0.000 2.538 178 S HA 0.813 5.284 4.470 0.002 0.000 0.288 178 S C -0.521 173.993 174.600 -0.143 0.000 1.108 178 S CA -0.326 57.819 58.200 -0.092 0.000 0.971 178 S CB 1.667 64.742 63.200 -0.209 0.000 1.041 178 S HN 1.592 nan 8.310 nan 0.000 0.483 179 S N 1.511 117.138 115.700 -0.122 0.000 2.503 179 S HA 0.738 5.210 4.470 0.002 0.000 0.301 179 S C -1.744 172.885 174.600 0.048 0.000 1.087 179 S CA -0.554 57.698 58.200 0.086 0.000 1.042 179 S CB 0.494 63.894 63.200 0.333 0.000 1.043 179 S HN 0.660 nan 8.310 nan 0.000 0.489 180 Y N 2.563 123.018 120.300 0.258 0.000 2.409 180 Y HA 0.626 5.177 4.550 0.002 0.000 0.343 180 Y C -0.467 175.256 175.900 -0.295 0.000 0.973 180 Y CA -0.974 57.158 58.100 0.054 0.000 1.064 180 Y CB 1.708 40.171 38.460 0.005 0.000 1.207 180 Y HN 0.510 nan 8.280 nan 0.000 0.452 181 L N 4.213 125.180 121.223 -0.426 0.000 2.316 181 L HA 0.576 4.917 4.340 0.002 0.000 0.280 181 L C -0.316 176.376 176.870 -0.296 0.000 1.006 181 L CA -0.342 54.069 54.840 -0.716 0.000 0.836 181 L CB 1.116 42.377 42.059 -1.329 0.000 1.221 181 L HN 0.689 nan 8.230 nan 0.000 0.418 182 T N 4.687 119.123 114.554 -0.196 0.000 2.758 182 T HA 0.736 5.087 4.350 0.002 0.000 0.285 182 T C -0.267 174.385 174.700 -0.080 0.000 0.981 182 T CA -0.652 61.377 62.100 -0.118 0.000 0.965 182 T CB 0.724 69.531 68.868 -0.101 0.000 0.927 182 T HN 0.664 nan 8.240 nan 0.000 0.448 183 L N 0.292 121.490 121.223 -0.042 0.000 2.322 183 L HA 0.885 5.226 4.340 0.002 0.000 0.252 183 L C 0.087 176.978 176.870 0.036 0.000 1.055 183 L CA -1.452 53.400 54.840 0.019 0.000 0.849 183 L CB 1.458 43.570 42.059 0.089 0.000 1.446 183 L HN 0.667 nan 8.230 nan 0.000 0.416 184 T N -2.650 111.947 114.554 0.071 0.000 2.849 184 T HA 0.492 4.843 4.350 0.002 0.000 0.284 184 T C 1.156 175.933 174.700 0.127 0.000 1.004 184 T CA -0.030 62.113 62.100 0.072 0.000 1.021 184 T CB 1.534 70.444 68.868 0.070 0.000 1.013 184 T HN 0.844 nan 8.240 nan 0.000 0.527 185 A N 0.913 123.798 122.820 0.108 0.000 1.972 185 A HA -0.035 4.286 4.320 0.002 0.000 0.219 185 A C 2.471 180.185 177.584 0.216 0.000 1.169 185 A CA 1.231 53.367 52.037 0.165 0.000 0.635 185 A CB -0.747 18.317 19.000 0.106 0.000 0.810 185 A HN 0.771 nan 8.150 nan 0.000 0.446 186 R N -0.324 120.266 120.500 0.150 0.000 2.092 186 R HA 0.072 4.413 4.340 0.002 0.000 0.231 186 R C 2.245 178.643 176.300 0.162 0.000 1.119 186 R CA 1.422 57.598 56.100 0.127 0.000 0.970 186 R CB -0.613 29.739 30.300 0.086 0.000 0.864 186 R HN 0.467 nan 8.270 nan 0.000 0.440 187 A N -0.217 122.731 122.820 0.214 0.000 1.968 187 A HA -0.146 4.175 4.320 0.002 0.000 0.217 187 A C 1.956 179.807 177.584 0.444 0.000 1.169 187 A CA 1.005 53.228 52.037 0.309 0.000 0.638 187 A CB -0.904 18.248 19.000 0.252 0.000 0.812 187 A HN 0.654 nan 8.150 nan 0.000 0.446 188 W N 1.031 122.454 121.300 0.205 0.000 2.402 188 W HA -0.103 4.557 4.660 0.002 0.000 0.286 188 W C 1.426 178.075 176.519 0.217 0.000 1.221 188 W CA 1.597 59.063 57.345 0.202 0.000 1.257 188 W CB -0.047 29.433 29.460 0.033 0.000 1.120 188 W HN 0.523 nan 8.180 nan 0.000 0.551 189 E N 0.269 120.498 120.200 0.048 0.000 2.072 189 E HA -0.227 4.124 4.350 0.002 0.000 0.190 189 E C 2.125 178.668 176.600 -0.096 0.000 0.982 189 E CA 0.969 57.324 56.400 -0.076 0.000 0.803 189 E CB -0.252 29.467 29.700 0.032 0.000 0.755 189 E HN -0.024 nan 8.360 nan 0.000 0.453 190 R N 0.627 121.098 120.500 -0.049 0.000 2.115 190 R HA -0.045 4.296 4.340 0.002 0.000 0.230 190 R C 0.063 176.147 176.300 -0.360 0.000 1.111 190 R CA 1.211 57.191 56.100 -0.199 0.000 0.976 190 R CB -0.151 30.008 30.300 -0.236 0.000 0.870 190 R HN 0.172 nan 8.270 nan 0.000 0.445 191 H N -1.894 117.142 119.070 -0.056 0.000 2.525 191 H HA 0.295 4.852 4.556 0.002 0.000 0.340 191 H C 0.735 175.958 175.328 -0.176 0.000 1.168 191 H CA 0.101 56.063 56.048 -0.143 0.000 1.247 191 H CB 2.032 31.653 29.762 -0.235 0.000 1.568 191 H HN 0.120 nan 8.280 nan 0.000 0.536 192 S N -0.497 115.137 115.700 -0.110 0.000 2.575 192 S HA 0.122 4.593 4.470 0.002 0.000 0.230 192 S C 0.682 175.245 174.600 -0.062 0.000 1.062 192 S CA -0.148 58.004 58.200 -0.081 0.000 0.913 192 S CB 0.503 63.660 63.200 -0.072 0.000 0.837 192 S HN 0.395 nan 8.310 nan 0.000 0.487 193 S N 0.789 116.362 115.700 -0.212 0.000 2.456 193 S HA 0.705 5.176 4.470 0.002 0.000 0.316 193 S C -1.861 172.558 174.600 -0.302 0.000 1.089 193 S CA -0.552 57.572 58.200 -0.125 0.000 1.101 193 S CB 0.365 63.521 63.200 -0.073 0.000 0.995 193 S HN 0.344 nan 8.310 nan 0.000 0.468 194 Y N 2.234 122.608 120.300 0.122 0.000 2.361 194 Y HA 0.564 5.115 4.550 0.002 0.000 0.337 194 Y C 0.359 176.369 175.900 0.184 0.000 0.965 194 Y CA -0.701 57.525 58.100 0.210 0.000 1.091 194 Y CB 2.256 40.912 38.460 0.327 0.000 1.182 194 Y HN 0.529 nan 8.280 nan 0.000 0.450 195 S N 1.867 117.739 115.700 0.287 0.000 2.526 195 S HA 0.502 4.973 4.470 0.002 0.000 0.293 195 S C -1.397 173.149 174.600 -0.091 0.000 1.092 195 S CA -0.686 57.570 58.200 0.093 0.000 0.980 195 S CB 1.620 64.836 63.200 0.026 0.000 1.048 195 S HN 0.774 nan 8.310 nan 0.000 0.483 196 c N 4.177 122.543 118.600 -0.391 0.000 2.301 196 c HA 0.578 5.149 4.570 0.002 0.000 0.323 196 c C -0.743 173.048 174.090 -0.498 0.000 1.265 196 c CA -0.353 55.430 56.329 -0.909 0.000 1.503 196 c CB -0.475 41.376 42.510 -1.099 0.000 2.195 196 c HN 0.885 nan 8.230 nan 0.000 0.477 197 Q N 4.669 124.206 119.800 -0.438 0.000 2.348 197 Q HA 0.556 4.897 4.340 0.002 0.000 0.265 197 Q C -0.986 174.874 176.000 -0.233 0.000 0.998 197 Q CA -0.489 55.163 55.803 -0.250 0.000 0.831 197 Q CB 2.195 30.840 28.738 -0.156 0.000 1.251 197 Q HN 0.651 nan 8.270 nan 0.000 0.456 198 V N 2.580 122.376 119.914 -0.196 0.000 2.347 198 V HA 0.347 4.468 4.120 0.002 0.000 0.280 198 V C -0.071 175.952 176.094 -0.120 0.000 1.021 198 V CA -0.555 61.636 62.300 -0.181 0.000 0.847 198 V CB 1.558 33.255 31.823 -0.211 0.000 0.990 198 V HN 0.728 nan 8.190 nan 0.000 0.444 199 T N 4.888 119.382 114.554 -0.101 0.000 2.795 199 T HA 0.468 4.819 4.350 0.002 0.000 0.282 199 T C -0.592 174.096 174.700 -0.019 0.000 0.980 199 T CA -0.222 61.849 62.100 -0.049 0.000 1.012 199 T CB 0.369 69.205 68.868 -0.053 0.000 0.936 199 T HN 0.776 nan 8.240 nan 0.000 0.457 200 H N 2.732 121.743 119.070 -0.097 0.000 2.966 200 H HA 0.135 4.693 4.556 0.002 0.000 0.347 200 H C -0.606 174.715 175.328 -0.011 0.000 1.048 200 H CA -0.410 55.576 56.048 -0.104 0.000 1.295 200 H CB 1.020 30.691 29.762 -0.153 0.000 1.744 200 H HN 0.630 nan 8.280 nan 0.000 0.513 201 E N 3.490 123.467 120.200 -0.372 0.000 2.269 201 E HA -0.209 4.142 4.350 0.002 0.000 0.223 201 E C 1.004 177.619 176.600 0.025 0.000 1.244 201 E CA 1.241 57.501 56.400 -0.233 0.000 0.713 201 E CB -1.777 27.727 29.700 -0.326 0.000 1.178 201 E HN 1.119 nan 8.360 nan 0.000 0.370 202 G N -0.193 108.604 108.800 -0.005 0.000 2.189 202 G HA2 -0.356 3.605 3.960 0.002 0.000 0.267 202 G HA3 -0.356 3.605 3.960 0.002 0.000 0.267 202 G C 0.011 174.862 174.900 -0.083 0.000 0.975 202 G CA 1.028 46.114 45.100 -0.024 0.000 0.644 202 G HN 0.527 nan 8.290 nan 0.000 0.537 203 H N 0.026 119.076 119.070 -0.033 0.000 2.469 203 H HA 0.666 5.223 4.556 0.002 0.000 0.342 203 H C -0.136 175.181 175.328 -0.019 0.000 1.115 203 H CA 0.133 56.171 56.048 -0.016 0.000 1.204 203 H CB 1.731 31.496 29.762 0.005 0.000 1.492 203 H HN 0.111 nan 8.280 nan 0.000 0.499 204 T N 3.118 117.704 114.554 0.053 0.000 2.779 204 T HA 0.384 4.735 4.350 0.002 0.000 0.280 204 T C -0.330 174.367 174.700 -0.004 0.000 0.987 204 T CA -0.706 61.395 62.100 0.002 0.000 0.966 204 T CB 0.766 69.613 68.868 -0.036 0.000 0.933 204 T HN 0.203 nan 8.240 nan 0.000 0.442 205 V N 3.564 123.458 119.914 -0.032 0.000 2.427 205 V HA 0.470 4.591 4.120 0.002 0.000 0.286 205 V C 0.196 176.239 176.094 -0.086 0.000 1.034 205 V CA -0.732 61.539 62.300 -0.049 0.000 0.893 205 V CB 1.511 33.300 31.823 -0.058 0.000 0.982 205 V HN 0.865 nan 8.190 nan 0.000 0.452 206 E N 4.179 124.333 120.200 -0.077 0.000 2.199 206 E HA 0.552 4.903 4.350 0.002 0.000 0.269 206 E C -1.176 175.369 176.600 -0.092 0.000 0.899 206 E CA -0.877 55.465 56.400 -0.097 0.000 0.772 206 E CB 1.386 31.043 29.700 -0.071 0.000 1.155 206 E HN 0.416 nan 8.360 nan 0.000 0.408 207 K N 1.681 122.009 120.400 -0.120 0.000 2.371 207 K HA 0.557 4.878 4.320 0.002 0.000 0.251 207 K C -1.274 175.285 176.600 -0.068 0.000 0.934 207 K CA -0.796 55.431 56.287 -0.100 0.000 0.798 207 K CB 2.179 34.598 32.500 -0.135 0.000 1.204 207 K HN 0.530 nan 8.250 nan 0.000 0.427 208 S N 1.084 116.775 115.700 -0.015 0.000 2.661 208 S HA 0.672 5.143 4.470 0.002 0.000 0.285 208 S C -1.015 173.648 174.600 0.106 0.000 1.138 208 S CA -0.789 57.446 58.200 0.057 0.000 0.855 208 S CB 1.678 64.910 63.200 0.055 0.000 1.136 208 S HN 0.355 nan 8.310 nan 0.000 0.484 209 L N 2.131 123.476 121.223 0.202 0.000 2.409 209 L HA 0.737 5.078 4.340 0.002 0.000 0.272 209 L C -0.352 176.673 176.870 0.260 0.000 0.980 209 L CA -0.294 54.697 54.840 0.252 0.000 0.826 209 L CB 1.943 44.219 42.059 0.361 0.000 1.268 209 L HN 0.880 nan 8.230 nan 0.000 0.407 210 S N 1.422 117.225 115.700 0.173 0.000 2.705 210 S HA 0.600 5.071 4.470 0.002 0.000 0.280 210 S C -2.607 172.040 174.600 0.079 0.000 1.174 210 S CA -1.099 57.169 58.200 0.113 0.000 0.823 210 S CB 1.945 65.187 63.200 0.071 0.000 1.162 210 S HN 0.289 nan 8.310 nan 0.000 0.487 211 P HA 0.248 nan 4.420 nan 0.000 0.233 211 P C 1.058 178.379 177.300 0.035 0.000 1.167 211 P CA 0.994 64.109 63.100 0.026 0.000 0.770 211 P CB -0.156 31.546 31.700 0.003 0.000 0.837 212 A N -0.882 121.960 122.820 0.037 0.000 2.239 212 A HA -0.047 4.274 4.320 0.002 0.000 0.209 212 A C 0.939 178.548 177.584 0.042 0.000 1.171 212 A CA 0.910 52.967 52.037 0.033 0.000 0.768 212 A CB -0.563 18.453 19.000 0.027 0.000 0.790 212 A HN 0.211 nan 8.150 nan 0.000 0.478 213 E N -1.584 118.650 120.200 0.057 0.000 2.700 213 E HA 0.430 4.781 4.350 0.002 0.000 0.253 213 E C -0.517 176.125 176.600 0.070 0.000 1.175 213 E CA -0.780 55.659 56.400 0.065 0.000 1.010 213 E CB 0.624 30.374 29.700 0.083 0.000 1.284 213 E HN 0.287 nan 8.360 nan 0.000 0.557 214 C N 1.359 120.703 119.300 0.074 0.000 2.536 214 C HA 0.604 5.065 4.460 0.002 0.000 0.396 214 C C 0.288 175.338 174.990 0.100 0.000 1.279 214 C CA -0.472 58.591 59.018 0.074 0.000 2.148 214 C CB -0.614 27.165 27.740 0.065 0.000 2.584 214 C HN 0.663 nan 8.230 nan 0.000 0.579 215 S N 0.000 115.758 115.700 0.097 0.000 2.498 215 S HA 0.000 4.471 4.470 0.002 0.000 0.327 215 S CA 0.000 58.274 58.200 0.124 0.000 1.107 215 S CB 0.000 63.290 63.200 0.150 0.000 0.593 215 S HN 0.000 nan 8.310 nan 0.000 0.517