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 2htl_1_E DATA FIRST_RESID 2 DATA SEQUENCE VRLLESGGGL VQPGGSLKLS cAASGFDYSR YWMSWVRQAP GKGLKWIGEI DATA SEQUENCE NPVSSTINYT PSLKDKFIIS RDNAKDTLYL QISKVRSEDT ALYYcARLYY DATA SEQUENCE GYGYWYFDVW GAGTTVTVSS AKTTPPSVYP LAPGSAAAAA SMVTLGcLVK DATA SEQUENCE GYFPEPVTVT WNSGSLAAGV HTFPAVLQAA LYTLSSSVTV PSSSWPSETV DATA SEQUENCE TcNVAHPASS TKVDKKIVPR A 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.091 176.094 -0.005 0.000 1.182 2 V CA 0.000 62.311 62.300 0.018 0.000 1.235 2 V CB 0.000 31.735 31.823 -0.146 0.000 1.184 3 R N 3.628 124.167 120.500 0.065 0.000 2.564 3 R HA 0.846 5.186 4.340 0.001 0.000 0.284 3 R C -1.655 174.689 176.300 0.072 0.000 1.031 3 R CA -0.709 55.415 56.100 0.039 0.000 0.904 3 R CB 2.070 32.390 30.300 0.033 0.000 1.199 3 R HN 0.865 nan 8.270 nan 0.000 0.443 4 L N 5.069 126.313 121.223 0.034 0.000 2.280 4 L HA 0.459 4.800 4.340 0.001 0.000 0.287 4 L C -0.568 176.322 176.870 0.032 0.000 1.023 4 L CA -0.628 54.233 54.840 0.035 0.000 0.819 4 L CB 1.663 43.721 42.059 -0.001 0.000 1.212 4 L HN 0.376 nan 8.230 nan 0.000 0.420 5 L N 5.791 127.027 121.223 0.021 0.000 2.502 5 L HA 0.323 4.663 4.340 0.001 0.000 0.247 5 L C 0.002 176.891 176.870 0.032 0.000 1.180 5 L CA -0.304 54.553 54.840 0.027 0.000 0.956 5 L CB 0.763 42.828 42.059 0.011 0.000 1.282 5 L HN 0.677 nan 8.230 nan 0.000 0.470 6 E N 1.883 122.127 120.200 0.073 0.000 2.338 6 E HA 0.332 4.682 4.350 0.001 0.000 0.272 6 E C -0.491 176.173 176.600 0.106 0.000 1.029 6 E CA -0.233 56.241 56.400 0.124 0.000 0.872 6 E CB 1.864 31.711 29.700 0.246 0.000 1.015 6 E HN 0.481 nan 8.360 nan 0.000 0.417 7 S N 1.161 116.911 115.700 0.083 0.000 2.998 7 S HA 0.704 5.175 4.470 0.001 0.000 0.307 7 S C 1.014 175.630 174.600 0.027 0.000 1.063 7 S CA -0.089 58.136 58.200 0.040 0.000 0.895 7 S CB 0.939 64.145 63.200 0.010 0.000 1.362 7 S HN 1.118 nan 8.310 nan 0.000 0.657 8 G N -0.373 108.425 108.800 -0.002 0.000 2.234 8 G HA2 -0.092 3.868 3.960 0.001 0.000 0.260 8 G HA3 -0.092 3.868 3.960 0.001 0.000 0.260 8 G C 0.760 175.633 174.900 -0.045 0.000 0.987 8 G CA 0.471 45.559 45.100 -0.019 0.000 0.625 8 G HN 1.423 nan 8.290 nan 0.000 0.532 9 G N -0.783 107.990 108.800 -0.045 0.000 2.653 9 G HA2 0.716 4.677 3.960 0.001 0.000 0.265 9 G HA3 0.716 4.677 3.960 0.001 0.000 0.265 9 G C 0.826 175.692 174.900 -0.056 0.000 1.237 9 G CA 1.238 46.300 45.100 -0.063 0.000 0.946 9 G HN 1.859 nan 8.290 nan 0.000 0.522 10 G N -1.520 107.247 108.800 -0.055 0.000 2.384 10 G HA2 0.339 4.299 3.960 0.001 0.000 0.150 10 G HA3 0.339 4.299 3.960 0.001 0.000 0.150 10 G C -1.297 173.581 174.900 -0.038 0.000 1.269 10 G CA -0.159 44.908 45.100 -0.054 0.000 1.094 10 G HN 1.249 nan 8.290 nan 0.000 0.467 11 L N 1.400 122.616 121.223 -0.013 0.000 2.292 11 L HA 0.742 5.083 4.340 0.001 0.000 0.284 11 L C 0.368 177.256 176.870 0.029 0.000 1.065 11 L CA -0.546 54.310 54.840 0.028 0.000 0.806 11 L CB 1.440 43.549 42.059 0.085 0.000 1.175 11 L HN 1.176 nan 8.230 nan 0.000 0.431 12 V N 1.848 121.784 119.914 0.037 0.000 2.823 12 V HA 0.588 4.708 4.120 0.001 0.000 0.312 12 V C -0.570 175.552 176.094 0.047 0.000 1.072 12 V CA -0.922 61.394 62.300 0.026 0.000 0.937 12 V CB 1.625 33.447 31.823 -0.001 0.000 1.013 12 V HN 0.794 nan 8.190 nan 0.000 0.430 13 Q N 2.730 122.551 119.800 0.035 0.000 2.279 13 Q HA 0.415 4.755 4.340 0.001 0.000 0.256 13 Q C -2.518 173.494 176.000 0.020 0.000 0.937 13 Q CA -1.712 54.112 55.803 0.035 0.000 0.933 13 Q CB 1.280 30.034 28.738 0.026 0.000 1.189 13 Q HN 0.568 nan 8.270 nan 0.000 0.417 14 P HA -0.123 nan 4.420 nan 0.000 0.260 14 P C 0.618 177.916 177.300 -0.002 0.000 1.172 14 P CA 1.289 64.397 63.100 0.013 0.000 0.760 14 P CB 0.384 32.094 31.700 0.017 0.000 0.773 15 G N 1.971 110.762 108.800 -0.014 0.000 2.279 15 G HA2 -0.163 3.797 3.960 0.001 0.000 0.223 15 G HA3 -0.163 3.797 3.960 0.001 0.000 0.223 15 G C 0.708 175.589 174.900 -0.031 0.000 1.015 15 G CA -0.098 44.987 45.100 -0.025 0.000 0.621 15 G HN 0.866 nan 8.290 nan 0.000 0.506 16 G N 0.107 108.892 108.800 -0.025 0.000 2.486 16 G HA2 0.631 4.592 3.960 0.001 0.000 0.272 16 G HA3 0.631 4.592 3.960 0.001 0.000 0.272 16 G C 0.360 175.234 174.900 -0.043 0.000 1.426 16 G CA 1.153 46.236 45.100 -0.029 0.000 1.058 16 G HN 1.822 nan 8.290 nan 0.000 0.531 17 S N -1.392 114.282 115.700 -0.044 0.000 2.546 17 S HA 0.680 5.150 4.470 0.001 0.000 0.274 17 S C -0.768 173.797 174.600 -0.058 0.000 1.121 17 S CA -0.796 57.369 58.200 -0.059 0.000 0.887 17 S CB 1.623 64.786 63.200 -0.062 0.000 1.094 17 S HN 1.334 nan 8.310 nan 0.000 0.474 18 L N -0.648 120.528 121.223 -0.079 0.000 2.409 18 L HA 0.771 5.111 4.340 0.001 0.000 0.262 18 L C -1.042 175.768 176.870 -0.099 0.000 0.992 18 L CA -0.949 53.841 54.840 -0.083 0.000 0.817 18 L CB 2.101 44.101 42.059 -0.100 0.000 1.350 18 L HN 0.826 nan 8.230 nan 0.000 0.411 19 K N 3.584 123.944 120.400 -0.066 0.000 2.316 19 K HA 0.569 4.890 4.320 0.001 0.000 0.267 19 K C -1.193 175.378 176.600 -0.048 0.000 1.025 19 K CA -0.589 55.675 56.287 -0.039 0.000 0.896 19 K CB 1.092 33.611 32.500 0.032 0.000 1.124 19 K HN 0.729 nan 8.250 nan 0.000 0.451 20 L N 2.718 123.857 121.223 -0.140 0.000 2.350 20 L HA 0.311 4.652 4.340 0.001 0.000 0.275 20 L C -0.071 176.812 176.870 0.022 0.000 1.099 20 L CA -0.497 54.263 54.840 -0.134 0.000 0.808 20 L CB 1.653 43.480 42.059 -0.387 0.000 1.149 20 L HN 0.641 nan 8.230 nan 0.000 0.442 21 S N 0.767 116.507 115.700 0.066 0.000 2.536 21 S HA 0.476 4.946 4.470 0.001 0.000 0.298 21 S C -0.981 173.695 174.600 0.126 0.000 1.083 21 S CA -0.629 57.559 58.200 -0.020 0.000 0.995 21 S CB 2.086 65.179 63.200 -0.178 0.000 1.058 21 S HN 0.710 nan 8.310 nan 0.000 0.488 22 c N 2.690 121.321 118.600 0.052 0.000 2.396 22 c HA 0.844 5.414 4.570 0.001 0.000 0.321 22 c C -0.148 173.861 174.090 -0.136 0.000 1.233 22 c CA -0.381 55.944 56.329 -0.006 0.000 1.440 22 c CB -0.668 41.765 42.510 -0.127 0.000 2.110 22 c HN 0.967 nan 8.230 nan 0.000 0.473 23 A N 4.825 127.577 122.820 -0.114 0.000 2.273 23 A HA 0.838 5.159 4.320 0.001 0.000 0.315 23 A C -0.005 177.505 177.584 -0.123 0.000 1.256 23 A CA -0.010 51.928 52.037 -0.165 0.000 0.851 23 A CB 0.691 19.615 19.000 -0.126 0.000 1.172 23 A HN 1.728 nan 8.150 nan 0.000 0.508 24 A N 2.175 124.868 122.820 -0.212 0.000 2.320 24 A HA 0.902 5.223 4.320 0.001 0.000 0.334 24 A C 0.070 177.586 177.584 -0.113 0.000 1.147 24 A CA 0.007 52.013 52.037 -0.051 0.000 0.820 24 A CB 0.872 19.914 19.000 0.070 0.000 1.218 24 A HN 2.127 nan 8.150 nan 0.000 0.482 25 S N -0.209 115.533 115.700 0.070 0.000 2.584 25 S HA 0.592 5.062 4.470 0.001 0.000 0.282 25 S C -0.028 174.666 174.600 0.157 0.000 1.138 25 S CA 0.169 58.379 58.200 0.017 0.000 0.987 25 S CB 0.649 63.844 63.200 -0.008 0.000 1.137 25 S HN 2.613 nan 8.310 nan 0.000 0.457 26 G N 1.297 110.187 108.800 0.150 0.000 2.370 26 G HA2 0.149 4.110 3.960 0.001 0.000 0.174 26 G HA3 0.149 4.110 3.960 0.001 0.000 0.174 26 G C -0.444 174.647 174.900 0.318 0.000 1.002 26 G CA 0.152 45.375 45.100 0.206 0.000 0.730 26 G HN 1.868 nan 8.290 nan 0.000 0.497 27 F N -0.166 119.810 119.950 0.044 0.000 2.631 27 F HA 0.761 5.288 4.527 -0.000 0.000 0.308 27 F C -0.845 175.055 175.800 0.167 0.000 1.097 27 F CA -2.536 55.517 58.000 0.089 0.000 0.952 27 F CB 0.783 39.793 39.000 0.017 0.000 1.307 27 F HN -0.065 nan 8.300 nan 0.000 0.450 28 D N 1.641 122.137 120.400 0.159 0.000 2.412 28 D HA -0.034 4.606 4.640 0.001 0.000 0.257 28 D C 0.429 176.752 176.300 0.039 0.000 1.217 28 D CA 0.544 54.586 54.000 0.070 0.000 0.897 28 D CB 0.216 41.088 40.800 0.119 0.000 1.132 28 D HN 0.620 nan 8.370 nan 0.000 0.493 29 Y N 3.162 123.306 120.300 -0.260 0.000 2.516 29 Y HA -0.005 4.545 4.550 0.000 0.000 0.291 29 Y C 0.916 176.823 175.900 0.012 0.000 1.131 29 Y CA 0.334 58.262 58.100 -0.288 0.000 1.281 29 Y CB 0.044 38.296 38.460 -0.347 0.000 1.013 29 Y HN 0.291 nan 8.280 nan 0.000 0.554 30 S N 0.123 115.804 115.700 -0.031 0.000 2.549 30 S HA 0.149 4.620 4.470 0.001 0.000 0.260 30 S C 0.753 175.358 174.600 0.008 0.000 1.217 30 S CA -0.169 58.000 58.200 -0.052 0.000 1.001 30 S CB 0.361 63.558 63.200 -0.005 0.000 1.059 30 S HN 0.319 nan 8.310 nan 0.000 0.537 31 R N -1.736 118.759 120.500 -0.009 0.000 4.119 31 R HA -0.221 4.120 4.340 0.001 0.000 0.421 31 R C -0.888 175.368 176.300 -0.073 0.000 0.954 31 R CA 1.864 57.933 56.100 -0.051 0.000 1.727 31 R CB -2.048 28.175 30.300 -0.129 0.000 2.374 31 R HN 0.710 nan 8.270 nan 0.000 0.515 32 Y N -0.946 119.451 120.300 0.162 0.000 2.352 32 Y HA 0.313 4.863 4.550 0.000 0.000 0.339 32 Y C 0.324 176.364 175.900 0.233 0.000 0.992 32 Y CA -1.190 57.083 58.100 0.288 0.000 1.100 32 Y CB 0.977 39.621 38.460 0.307 0.000 1.192 32 Y HN -0.108 nan 8.280 nan 0.000 0.458 33 W N 4.934 126.424 121.300 0.317 0.000 2.251 33 W HA 0.266 4.926 4.660 0.000 0.000 0.327 33 W C -0.398 176.224 176.519 0.171 0.000 1.361 33 W CA -0.382 57.070 57.345 0.178 0.000 1.234 33 W CB 0.277 29.820 29.460 0.137 0.000 1.212 33 W HN 0.222 nan 8.180 nan 0.000 0.557 34 M N 2.322 122.060 119.600 0.229 0.000 2.654 34 M HA 0.491 4.972 4.480 0.001 0.000 0.310 34 M C -0.015 176.379 176.300 0.156 0.000 1.211 34 M CA -0.866 54.518 55.300 0.141 0.000 0.947 34 M CB 1.544 34.175 32.600 0.051 0.000 1.647 34 M HN 0.341 nan 8.290 nan 0.000 0.481 35 S N -0.365 115.374 115.700 0.065 0.000 2.651 35 S HA 0.773 5.243 4.470 0.001 0.000 0.279 35 S C -2.407 172.143 174.600 -0.083 0.000 1.148 35 S CA -0.568 57.750 58.200 0.197 0.000 0.837 35 S CB 1.225 64.754 63.200 0.548 0.000 1.138 35 S HN 0.591 nan 8.310 nan 0.000 0.478 36 W N 1.467 122.827 121.300 0.101 0.000 2.619 36 W HA 0.673 5.333 4.660 0.001 0.000 0.327 36 W C -1.082 175.409 176.519 -0.046 0.000 1.027 36 W CA -0.525 56.828 57.345 0.014 0.000 1.233 36 W CB 1.807 31.247 29.460 -0.033 0.000 1.370 36 W HN 0.426 nan 8.180 nan 0.000 0.453 37 V N 4.455 124.495 119.914 0.209 0.000 2.680 37 V HA 0.628 4.748 4.120 0.001 0.000 0.309 37 V C -0.084 176.068 176.094 0.096 0.000 1.052 37 V CA -1.143 61.227 62.300 0.116 0.000 0.908 37 V CB 1.914 33.736 31.823 -0.002 0.000 1.001 37 V HN 0.590 nan 8.190 nan 0.000 0.431 38 R N 3.194 123.632 120.500 -0.103 0.000 2.892 38 R HA 0.815 5.155 4.340 0.001 0.000 0.265 38 R C -1.051 175.109 176.300 -0.233 0.000 1.025 38 R CA -0.907 54.936 56.100 -0.429 0.000 0.982 38 R CB 2.112 31.771 30.300 -1.068 0.000 1.185 38 R HN 0.620 nan 8.270 nan 0.000 0.484 39 Q N 1.549 121.162 119.800 -0.312 0.000 2.350 39 Q HA 0.439 4.780 4.340 0.001 0.000 0.255 39 Q C -1.435 174.485 176.000 -0.134 0.000 0.951 39 Q CA -0.568 55.156 55.803 -0.131 0.000 0.751 39 Q CB 2.144 30.862 28.738 -0.032 0.000 1.296 39 Q HN 0.853 nan 8.270 nan 0.000 0.453 40 A N 4.732 127.507 122.820 -0.074 0.000 2.445 40 A HA 0.506 4.826 4.320 0.001 0.000 0.242 40 A C -2.321 175.263 177.584 -0.002 0.000 1.075 40 A CA -1.021 51.000 52.037 -0.027 0.000 0.777 40 A CB -0.137 18.866 19.000 0.004 0.000 1.013 40 A HN 0.558 nan 8.150 nan 0.000 0.493 41 P HA 0.228 nan 4.420 nan 0.000 0.264 41 P C 0.948 178.268 177.300 0.033 0.000 1.193 41 P CA 1.758 64.874 63.100 0.026 0.000 0.763 41 P CB 0.507 32.234 31.700 0.045 0.000 0.810 42 G N 1.743 110.563 108.800 0.032 0.000 2.187 42 G HA2 -0.285 3.675 3.960 0.001 0.000 0.261 42 G HA3 -0.285 3.675 3.960 0.001 0.000 0.261 42 G C 0.022 174.940 174.900 0.029 0.000 1.000 42 G CA 0.379 45.498 45.100 0.033 0.000 0.718 42 G HN 0.563 nan 8.290 nan 0.000 0.519 43 K N -0.810 119.606 120.400 0.027 0.000 2.378 43 K HA 0.684 5.005 4.320 0.001 0.000 0.244 43 K C 1.239 177.856 176.600 0.029 0.000 1.039 43 K CA -0.680 55.623 56.287 0.027 0.000 0.863 43 K CB 1.118 33.634 32.500 0.028 0.000 1.326 43 K HN 0.209 nan 8.250 nan 0.000 0.460 44 G N 0.427 109.246 108.800 0.032 0.000 2.481 44 G HA2 0.283 4.244 3.960 0.001 0.000 0.251 44 G HA3 0.283 4.244 3.960 0.001 0.000 0.251 44 G C -0.562 174.371 174.900 0.055 0.000 1.492 44 G CA -0.524 44.599 45.100 0.037 0.000 1.060 44 G HN 0.302 nan 8.290 nan 0.000 0.553 45 L N 0.054 121.320 121.223 0.071 0.000 2.329 45 L HA 0.498 4.839 4.340 0.001 0.000 0.279 45 L C -0.325 176.610 176.870 0.107 0.000 1.014 45 L CA -0.809 54.097 54.840 0.110 0.000 0.814 45 L CB 2.122 44.270 42.059 0.149 0.000 1.257 45 L HN 0.199 nan 8.230 nan 0.000 0.424 46 K N 1.980 122.439 120.400 0.098 0.000 2.397 46 K HA 0.223 4.543 4.320 0.001 0.000 0.253 46 K C -1.411 175.281 176.600 0.153 0.000 0.932 46 K CA -0.563 55.794 56.287 0.118 0.000 0.795 46 K CB 2.485 35.026 32.500 0.069 0.000 1.159 46 K HN 0.468 nan 8.250 nan 0.000 0.424 47 W N 5.406 126.726 121.300 0.034 0.000 2.485 47 W HA 0.180 4.840 4.660 0.000 0.000 0.315 47 W C 0.525 177.067 176.519 0.039 0.000 1.304 47 W CA -0.391 56.986 57.345 0.054 0.000 1.345 47 W CB -0.007 29.544 29.460 0.152 0.000 1.368 47 W HN 0.677 nan 8.180 nan 0.000 0.497 48 I N 4.680 124.967 120.570 -0.472 0.000 2.130 48 I HA 0.180 4.350 4.170 0.001 0.000 0.232 48 I C 1.649 177.135 176.117 -1.052 0.000 1.064 48 I CA 1.562 62.436 61.300 -0.711 0.000 1.338 48 I CB -0.824 36.829 38.000 -0.579 0.000 1.084 48 I HN 0.493 nan 8.210 nan 0.000 0.404 49 G N -0.437 107.705 108.800 -1.096 0.000 2.600 49 G HA2 0.567 4.528 3.960 0.001 0.000 0.293 49 G HA3 0.567 4.528 3.960 0.001 0.000 0.293 49 G C -1.821 172.896 174.900 -0.304 0.000 1.408 49 G CA -0.461 43.988 45.100 -1.085 0.000 0.782 49 G HN 0.297 nan 8.290 nan 0.000 0.482 50 E N -1.430 118.800 120.200 0.050 0.000 2.446 50 E HA 0.765 5.115 4.350 0.001 0.000 0.276 50 E C -1.632 175.025 176.600 0.095 0.000 0.969 50 E CA -1.021 55.581 56.400 0.337 0.000 0.800 50 E CB 2.953 33.071 29.700 0.697 0.000 1.341 50 E HN 0.752 nan 8.360 nan 0.000 0.460 51 I N 2.754 123.354 120.570 0.050 0.000 2.685 51 I HA 0.196 4.366 4.170 0.001 0.000 0.289 51 I C -1.466 174.319 176.117 -0.554 0.000 1.292 51 I CA -0.558 60.609 61.300 -0.223 0.000 1.050 51 I CB 1.681 39.619 38.000 -0.104 0.000 1.301 51 I HN 0.896 nan 8.210 nan 0.000 0.425 52 N N 8.793 126.795 118.700 -1.162 0.000 2.290 52 N HA 0.438 5.179 4.740 0.001 0.000 0.269 52 N C -2.450 172.637 175.510 -0.706 0.000 1.295 52 N CA -1.035 51.014 53.050 -1.668 0.000 0.932 52 N CB -0.600 36.800 38.487 -1.811 0.000 1.128 52 N HN 0.313 nan 8.380 nan 0.000 0.532 53 P HA -0.026 nan 4.420 nan 0.000 0.215 53 P C 0.945 178.138 177.300 -0.179 0.000 1.157 53 P CA 1.263 64.212 63.100 -0.252 0.000 0.856 53 P CB -0.022 31.596 31.700 -0.137 0.000 0.786 54 V N -4.169 115.645 119.914 -0.167 0.000 3.499 54 V HA 0.219 4.339 4.120 0.001 0.000 0.308 54 V C 0.287 176.317 176.094 -0.107 0.000 1.319 54 V CA -0.011 62.228 62.300 -0.103 0.000 1.194 54 V CB -1.723 30.058 31.823 -0.071 0.000 1.072 54 V HN 0.088 nan 8.190 nan 0.000 0.426 55 S N 0.579 116.187 115.700 -0.153 0.000 3.581 55 S HA -0.229 4.241 4.470 0.001 0.000 0.354 55 S C 1.314 175.847 174.600 -0.112 0.000 1.059 55 S CA 1.188 59.311 58.200 -0.127 0.000 1.060 55 S CB -2.229 60.939 63.200 -0.054 0.000 0.908 55 S HN 1.314 nan 8.310 nan 0.000 0.475 56 S N -1.812 113.800 115.700 -0.145 0.000 2.492 56 S HA 0.282 4.753 4.470 0.001 0.000 0.218 56 S C 0.541 175.082 174.600 -0.099 0.000 1.016 56 S CA 0.194 58.336 58.200 -0.098 0.000 0.916 56 S CB 0.542 63.697 63.200 -0.076 0.000 0.791 56 S HN 0.425 nan 8.310 nan 0.000 0.513 57 T N 2.201 116.649 114.554 -0.178 0.000 2.841 57 T HA 0.684 5.034 4.350 0.001 0.000 0.285 57 T C -1.141 173.440 174.700 -0.199 0.000 0.991 57 T CA -0.436 61.581 62.100 -0.139 0.000 0.966 57 T CB 1.248 70.071 68.868 -0.075 0.000 0.962 57 T HN 0.248 nan 8.240 nan 0.000 0.438 58 I N 4.253 124.763 120.570 -0.100 0.000 2.540 58 I HA 0.330 4.500 4.170 0.001 0.000 0.280 58 I C -0.704 175.326 176.117 -0.145 0.000 1.083 58 I CA -0.917 60.287 61.300 -0.160 0.000 1.080 58 I CB 1.480 39.383 38.000 -0.161 0.000 1.205 58 I HN 0.419 nan 8.210 nan 0.000 0.459 59 N N 5.410 124.065 118.700 -0.075 0.000 2.473 59 N HA 0.530 5.270 4.740 0.001 0.000 0.291 59 N C -1.050 174.341 175.510 -0.199 0.000 1.083 59 N CA -0.341 52.738 53.050 0.048 0.000 0.951 59 N CB 1.644 40.310 38.487 0.298 0.000 1.164 59 N HN 0.317 nan 8.380 nan 0.000 0.480 60 Y N -0.841 119.501 120.300 0.069 0.000 2.675 60 Y HA 0.393 4.943 4.550 0.001 0.000 0.328 60 Y C 1.195 177.065 175.900 -0.049 0.000 1.092 60 Y CA -0.803 57.228 58.100 -0.115 0.000 1.190 60 Y CB 0.876 39.349 38.460 0.022 0.000 1.350 60 Y HN 0.271 nan 8.280 nan 0.000 0.525 61 T N 1.495 116.080 114.554 0.050 0.000 2.899 61 T HA 0.285 4.635 4.350 0.001 0.000 0.284 61 T C -2.516 172.335 174.700 0.252 0.000 1.004 61 T CA -2.033 60.197 62.100 0.217 0.000 1.043 61 T CB 0.309 69.275 68.868 0.164 0.000 1.013 61 T HN 0.267 nan 8.240 nan 0.000 0.518 62 P HA -0.023 nan 4.420 nan 0.000 0.140 62 P C -0.197 177.199 177.300 0.160 0.000 0.817 62 P CA 0.374 63.579 63.100 0.175 0.000 1.248 62 P CB -0.607 31.188 31.700 0.158 0.000 1.542 63 S N 1.571 117.359 115.700 0.146 0.000 3.617 63 S HA 0.604 5.074 4.470 0.001 0.000 0.220 63 S C 0.141 174.728 174.600 -0.021 0.000 1.040 63 S CA -0.532 57.713 58.200 0.075 0.000 1.454 63 S CB 0.490 63.754 63.200 0.107 0.000 1.045 63 S HN 0.095 nan 8.310 nan 0.000 0.658 64 L N 0.060 121.214 121.223 -0.116 0.000 2.348 64 L HA 0.530 4.871 4.340 0.001 0.000 0.258 64 L C 1.408 178.196 176.870 -0.136 0.000 1.208 64 L CA -1.126 53.647 54.840 -0.110 0.000 1.241 64 L CB 0.602 42.587 42.059 -0.125 0.000 1.742 64 L HN 0.600 nan 8.230 nan 0.000 0.544 65 K N 0.063 120.391 120.400 -0.120 0.000 1.980 65 K HA -0.165 4.155 4.320 0.001 0.000 0.223 65 K C -0.036 176.471 176.600 -0.155 0.000 1.052 65 K CA 1.886 58.107 56.287 -0.110 0.000 0.974 65 K CB -0.138 32.309 32.500 -0.088 0.000 0.734 65 K HN 0.347 nan 8.250 nan 0.000 0.447 66 D N -0.638 119.657 120.400 -0.174 0.000 2.804 66 D HA 0.088 4.728 4.640 0.001 0.000 0.308 66 D C 0.589 176.737 176.300 -0.253 0.000 1.371 66 D CA -0.069 53.809 54.000 -0.203 0.000 0.823 66 D CB 0.671 41.390 40.800 -0.135 0.000 1.126 66 D HN -0.017 nan 8.370 nan 0.000 0.467 67 K N 0.052 120.251 120.400 -0.336 0.000 2.001 67 K HA -0.071 4.249 4.320 0.001 0.000 0.214 67 K C -0.094 176.146 176.600 -0.601 0.000 1.050 67 K CA 1.344 57.326 56.287 -0.508 0.000 0.934 67 K CB -0.124 31.980 32.500 -0.660 0.000 0.718 67 K HN 0.105 nan 8.250 nan 0.000 0.443 68 F N -0.666 119.144 119.950 -0.233 0.000 2.507 68 F HA 0.483 5.011 4.527 0.001 0.000 0.327 68 F C -0.498 175.142 175.800 -0.267 0.000 1.068 68 F CA -1.402 56.482 58.000 -0.194 0.000 0.965 68 F CB 1.317 40.269 39.000 -0.080 0.000 1.192 68 F HN -0.275 nan 8.300 nan 0.000 0.476 69 I N 3.164 123.821 120.570 0.145 0.000 2.531 69 I HA 0.286 4.457 4.170 0.001 0.000 0.283 69 I C -0.882 175.406 176.117 0.285 0.000 1.083 69 I CA -0.268 61.148 61.300 0.193 0.000 1.071 69 I CB 1.484 39.519 38.000 0.058 0.000 1.210 69 I HN 0.387 nan 8.210 nan 0.000 0.450 70 I N 5.618 126.452 120.570 0.439 0.000 2.291 70 I HA 0.392 4.562 4.170 0.001 0.000 0.290 70 I C 0.518 176.768 176.117 0.222 0.000 1.050 70 I CA -0.016 61.451 61.300 0.277 0.000 1.245 70 I CB 0.628 38.757 38.000 0.215 0.000 1.405 70 I HN 0.656 nan 8.210 nan 0.000 0.478 71 S N 6.545 122.390 115.700 0.242 0.000 2.745 71 S HA 0.894 5.364 4.470 0.001 0.000 0.292 71 S C -0.273 174.516 174.600 0.315 0.000 1.127 71 S CA -0.940 57.374 58.200 0.191 0.000 1.007 71 S CB 1.737 64.975 63.200 0.062 0.000 1.165 71 S HN 0.745 nan 8.310 nan 0.000 0.544 72 R N -0.617 120.049 120.500 0.276 0.000 2.678 72 R HA 0.425 4.765 4.340 0.001 0.000 0.267 72 R C -2.565 173.918 176.300 0.306 0.000 1.173 72 R CA -0.463 55.867 56.100 0.384 0.000 1.061 72 R CB 0.394 30.861 30.300 0.279 0.000 1.262 72 R HN 0.520 nan 8.270 nan 0.000 0.427 73 D N 2.570 123.222 120.400 0.419 0.000 2.485 73 D HA 0.216 4.856 4.640 0.001 0.000 0.221 73 D C -0.195 176.251 176.300 0.243 0.000 1.112 73 D CA -0.504 53.658 54.000 0.270 0.000 0.911 73 D CB 0.884 41.853 40.800 0.282 0.000 1.019 73 D HN 0.558 nan 8.370 nan 0.000 0.516 74 N N 2.481 121.314 118.700 0.222 0.000 2.205 74 N HA -0.154 4.586 4.740 0.001 0.000 0.186 74 N C 1.610 177.214 175.510 0.156 0.000 1.015 74 N CA 1.250 54.450 53.050 0.251 0.000 0.862 74 N CB -0.125 38.452 38.487 0.151 0.000 0.986 74 N HN 0.559 nan 8.380 nan 0.000 0.429 75 A N 0.204 123.083 122.820 0.098 0.000 2.125 75 A HA -0.087 4.234 4.320 0.001 0.000 0.219 75 A C 1.844 179.448 177.584 0.033 0.000 1.156 75 A CA 1.281 53.352 52.037 0.056 0.000 0.671 75 A CB -0.116 18.911 19.000 0.045 0.000 0.794 75 A HN 0.229 nan 8.150 nan 0.000 0.459 76 K N -1.434 118.987 120.400 0.034 0.000 2.374 76 K HA 0.123 4.443 4.320 0.001 0.000 0.202 76 K C -0.526 175.983 176.600 -0.152 0.000 1.040 76 K CA 0.286 56.560 56.287 -0.021 0.000 1.085 76 K CB 0.557 33.078 32.500 0.035 0.000 0.873 76 K HN 0.221 nan 8.250 nan 0.000 0.539 77 D N 0.853 121.116 120.400 -0.228 0.000 2.945 77 D HA -0.130 4.510 4.640 0.001 0.000 0.225 77 D C -0.956 174.641 176.300 -1.171 0.000 1.158 77 D CA 1.323 54.875 54.000 -0.746 0.000 0.805 77 D CB -1.002 39.498 40.800 -0.499 0.000 1.098 77 D HN 0.091 nan 8.370 nan 0.000 0.426 78 T N 0.058 114.241 114.554 -0.618 0.000 2.841 78 T HA 0.627 4.977 4.350 0.001 0.000 0.283 78 T C -0.493 174.145 174.700 -0.104 0.000 1.000 78 T CA -0.658 61.198 62.100 -0.407 0.000 0.977 78 T CB 2.026 70.673 68.868 -0.368 0.000 0.979 78 T HN 0.083 nan 8.240 nan 0.000 0.446 79 L N 3.822 125.000 121.223 -0.075 0.000 2.307 79 L HA 0.680 5.020 4.340 0.001 0.000 0.284 79 L C -1.713 175.280 176.870 0.205 0.000 1.023 79 L CA -0.453 54.508 54.840 0.201 0.000 0.810 79 L CB 0.606 42.764 42.059 0.164 0.000 1.231 79 L HN 0.583 nan 8.230 nan 0.000 0.423 80 Y N 4.728 125.275 120.300 0.411 0.000 2.509 80 Y HA 0.721 5.272 4.550 0.001 0.000 0.341 80 Y C -0.779 175.263 175.900 0.236 0.000 1.038 80 Y CA -0.950 57.339 58.100 0.316 0.000 1.089 80 Y CB 1.910 40.459 38.460 0.150 0.000 1.241 80 Y HN 0.512 nan 8.280 nan 0.000 0.468 81 L N 2.307 123.546 121.223 0.027 0.000 2.491 81 L HA 0.477 4.817 4.340 0.001 0.000 0.267 81 L C -1.445 175.299 176.870 -0.210 0.000 0.971 81 L CA -0.419 54.224 54.840 -0.328 0.000 0.857 81 L CB 1.652 42.974 42.059 -1.229 0.000 1.226 81 L HN 0.652 nan 8.230 nan 0.000 0.408 82 Q N 5.559 125.318 119.800 -0.069 0.000 2.349 82 Q HA 0.548 4.888 4.340 0.001 0.000 0.254 82 Q C -0.952 175.017 176.000 -0.052 0.000 0.980 82 Q CA -0.019 55.747 55.803 -0.061 0.000 0.924 82 Q CB 1.595 30.316 28.738 -0.029 0.000 1.209 82 Q HN 0.596 nan 8.270 nan 0.000 0.445 83 I N 2.014 122.531 120.570 -0.089 0.000 2.321 83 I HA 0.291 4.462 4.170 0.001 0.000 0.291 83 I C -0.186 175.866 176.117 -0.108 0.000 0.998 83 I CA -0.303 60.954 61.300 -0.071 0.000 1.227 83 I CB 1.440 39.406 38.000 -0.058 0.000 1.368 83 I HN 0.487 nan 8.210 nan 0.000 0.466 84 S N 5.337 120.952 115.700 -0.141 0.000 2.607 84 S HA 0.483 4.953 4.470 0.001 0.000 0.303 84 S C -0.485 174.030 174.600 -0.140 0.000 1.086 84 S CA -0.974 57.152 58.200 -0.124 0.000 0.995 84 S CB 1.533 64.662 63.200 -0.118 0.000 1.084 84 S HN 0.486 nan 8.310 nan 0.000 0.507 85 K N 0.495 120.834 120.400 -0.103 0.000 4.007 85 K HA -0.109 4.211 4.320 0.001 0.000 0.279 85 K C -0.939 175.607 176.600 -0.089 0.000 0.919 85 K CA 0.125 56.358 56.287 -0.091 0.000 0.800 85 K CB -2.278 30.162 32.500 -0.100 0.000 1.572 85 K HN 0.511 nan 8.250 nan 0.000 0.443 86 V N 2.938 122.813 119.914 -0.064 0.000 2.370 86 V HA 0.081 4.202 4.120 0.001 0.000 0.257 86 V C 1.416 177.499 176.094 -0.019 0.000 1.064 86 V CA -0.229 62.044 62.300 -0.045 0.000 0.975 86 V CB 0.083 31.886 31.823 -0.034 0.000 1.067 86 V HN 0.441 nan 8.190 nan 0.000 0.485 87 R N 3.156 123.646 120.500 -0.017 0.000 2.541 87 R HA 0.411 4.752 4.340 0.001 0.000 0.263 87 R C 1.214 177.533 176.300 0.031 0.000 1.112 87 R CA 0.042 56.145 56.100 0.004 0.000 1.170 87 R CB 0.544 30.842 30.300 -0.004 0.000 1.167 87 R HN 0.509 nan 8.270 nan 0.000 0.582 88 S N -0.908 114.816 115.700 0.040 0.000 2.650 88 S HA -0.003 4.467 4.470 0.001 0.000 0.219 88 S C 0.582 175.223 174.600 0.069 0.000 0.960 88 S CA 0.228 58.464 58.200 0.059 0.000 0.925 88 S CB 0.014 63.249 63.200 0.058 0.000 0.775 88 S HN 0.729 nan 8.310 nan 0.000 0.525 89 E N 1.457 121.698 120.200 0.068 0.000 2.427 89 E HA 0.029 4.379 4.350 0.001 0.000 0.196 89 E C 0.509 177.180 176.600 0.119 0.000 1.028 89 E CA 0.616 57.064 56.400 0.081 0.000 0.864 89 E CB -0.010 29.735 29.700 0.075 0.000 0.813 89 E HN 0.569 nan 8.360 nan 0.000 0.514 90 D N -0.479 120.004 120.400 0.138 0.000 2.328 90 D HA 0.001 4.641 4.640 0.001 0.000 0.221 90 D C -0.283 176.155 176.300 0.230 0.000 1.072 90 D CA 0.268 54.405 54.000 0.228 0.000 0.850 90 D CB 0.195 41.104 40.800 0.183 0.000 0.922 90 D HN -0.060 nan 8.370 nan 0.000 0.516 91 T N 1.330 115.974 114.554 0.150 0.000 2.848 91 T HA 0.560 4.911 4.350 0.001 0.000 0.283 91 T C 0.238 175.008 174.700 0.117 0.000 0.919 91 T CA -0.259 61.920 62.100 0.132 0.000 1.071 91 T CB 0.542 69.471 68.868 0.102 0.000 0.912 91 T HN 0.130 nan 8.240 nan 0.000 0.570 92 A N 3.083 125.999 122.820 0.161 0.000 2.515 92 A HA 0.782 5.103 4.320 0.001 0.000 0.299 92 A C -1.874 175.723 177.584 0.021 0.000 1.179 92 A CA -0.879 51.163 52.037 0.008 0.000 0.656 92 A CB 0.954 19.828 19.000 -0.210 0.000 1.306 92 A HN 0.575 nan 8.150 nan 0.000 0.459 93 L N 0.469 121.584 121.223 -0.180 0.000 2.296 93 L HA 0.665 5.005 4.340 0.001 0.000 0.286 93 L C -1.704 174.906 176.870 -0.434 0.000 1.023 93 L CA -0.139 54.574 54.840 -0.211 0.000 0.812 93 L CB 0.733 42.616 42.059 -0.294 0.000 1.223 93 L HN 0.546 nan 8.230 nan 0.000 0.421 94 Y N 4.988 125.161 120.300 -0.211 0.000 2.417 94 Y HA 0.407 4.958 4.550 0.000 0.000 0.336 94 Y C -0.877 175.096 175.900 0.120 0.000 0.961 94 Y CA -0.405 57.677 58.100 -0.030 0.000 1.215 94 Y CB 0.688 39.172 38.460 0.039 0.000 1.120 94 Y HN 0.413 nan 8.280 nan 0.000 0.499 95 Y N 2.293 122.809 120.300 0.359 0.000 2.327 95 Y HA 0.318 4.869 4.550 0.001 0.000 0.336 95 Y C 0.567 176.511 175.900 0.072 0.000 1.035 95 Y CA -1.696 56.551 58.100 0.244 0.000 1.165 95 Y CB 0.693 39.323 38.460 0.284 0.000 1.181 95 Y HN 0.631 nan 8.280 nan 0.000 0.494 96 c N 3.007 121.563 118.600 -0.073 0.000 2.388 96 c HA 0.954 5.524 4.570 0.001 0.000 0.362 96 c C -0.029 173.848 174.090 -0.356 0.000 1.266 96 c CA -0.433 55.479 56.329 -0.694 0.000 2.028 96 c CB -0.891 41.009 42.510 -1.017 0.000 2.440 96 c HN 0.973 nan 8.230 nan 0.000 0.547 97 A N 5.958 128.552 122.820 -0.377 0.000 2.427 97 A HA 0.724 5.045 4.320 0.001 0.000 0.298 97 A C -0.474 177.014 177.584 -0.160 0.000 1.036 97 A CA -0.599 51.230 52.037 -0.347 0.000 0.701 97 A CB 0.963 19.544 19.000 -0.698 0.000 1.250 97 A HN 1.050 nan 8.150 nan 0.000 0.412 98 R N 3.090 123.499 120.500 -0.151 0.000 2.340 98 R HA 0.514 4.854 4.340 0.001 0.000 0.300 98 R C -1.334 174.991 176.300 0.042 0.000 1.069 98 R CA -0.200 55.852 56.100 -0.080 0.000 0.984 98 R CB 0.227 30.306 30.300 -0.369 0.000 1.003 98 R HN 0.708 nan 8.270 nan 0.000 0.459 99 L N 4.762 126.125 121.223 0.233 0.000 2.334 99 L HA 0.521 4.861 4.340 0.001 0.000 0.275 99 L C -0.789 176.330 176.870 0.416 0.000 1.036 99 L CA -0.725 54.290 54.840 0.291 0.000 0.807 99 L CB 1.130 43.399 42.059 0.351 0.000 1.231 99 L HN 0.625 nan 8.230 nan 0.000 0.438 100 Y N 1.551 121.765 120.300 -0.144 0.000 2.677 100 Y HA 0.436 4.986 4.550 0.001 0.000 0.334 100 Y C -1.338 173.654 175.900 -1.513 0.000 1.196 100 Y CA -1.169 56.509 58.100 -0.705 0.000 1.059 100 Y CB 1.670 39.896 38.460 -0.391 0.000 1.315 100 Y HN 0.446 nan 8.280 nan 0.000 0.455 101 Y N 0.130 119.224 120.300 -2.010 0.000 2.524 101 Y HA 0.864 5.414 4.550 0.001 0.000 0.344 101 Y C 0.293 175.659 175.900 -0.890 0.000 1.012 101 Y CA -0.556 56.552 58.100 -1.654 0.000 1.068 101 Y CB 1.460 38.802 38.460 -1.864 0.000 1.249 101 Y HN 0.639 nan 8.280 nan 0.000 0.468 102 G N 0.525 109.121 108.800 -0.339 0.000 2.568 102 G HA2 -0.046 3.915 3.960 0.001 0.000 0.212 102 G HA3 -0.046 3.915 3.960 0.001 0.000 0.212 102 G C 0.393 175.323 174.900 0.050 0.000 1.821 102 G CA -0.014 45.030 45.100 -0.093 0.000 0.904 102 G HN 0.651 nan 8.290 nan 0.000 0.566 103 Y N 0.923 121.252 120.300 0.047 0.000 2.200 103 Y HA 0.163 4.713 4.550 0.001 0.000 0.290 103 Y C 2.505 178.363 175.900 -0.070 0.000 1.137 103 Y CA 1.051 59.169 58.100 0.029 0.000 1.163 103 Y CB -0.246 38.266 38.460 0.087 0.000 0.988 103 Y HN 0.429 nan 8.280 nan 0.000 0.518 104 G N -3.726 105.088 108.800 0.024 0.000 4.180 104 G HA2 -0.069 3.891 3.960 0.001 0.000 0.166 104 G HA3 -0.069 3.891 3.960 0.001 0.000 0.166 104 G C -0.733 174.013 174.900 -0.257 0.000 0.816 104 G CA -0.586 44.351 45.100 -0.271 0.000 0.880 104 G HN 0.124 nan 8.290 nan 0.000 0.399 105 Y N 1.351 121.668 120.300 0.028 0.000 2.531 105 Y HA 0.503 5.053 4.550 0.001 0.000 0.347 105 Y C 0.467 176.386 175.900 0.031 0.000 1.024 105 Y CA -1.224 56.921 58.100 0.076 0.000 1.306 105 Y CB 0.180 38.674 38.460 0.057 0.000 1.149 105 Y HN 0.163 nan 8.280 nan 0.000 0.527 106 W N 4.067 125.270 121.300 -0.162 0.000 2.079 106 W HA 0.275 4.936 4.660 0.001 0.000 0.354 106 W C -0.286 176.075 176.519 -0.263 0.000 1.302 106 W CA -0.447 56.691 57.345 -0.344 0.000 1.281 106 W CB 0.010 29.195 29.460 -0.458 0.000 1.165 106 W HN 0.473 nan 8.180 nan 0.000 0.603 107 Y N -1.460 118.822 120.300 -0.029 0.000 2.677 107 Y HA 0.699 5.249 4.550 0.000 0.000 0.334 107 Y C -1.409 174.371 175.900 -0.200 0.000 1.154 107 Y CA -3.381 54.670 58.100 -0.081 0.000 1.070 107 Y CB 0.242 38.742 38.460 0.066 0.000 1.294 107 Y HN 0.174 nan 8.280 nan 0.000 0.475 108 F N 1.494 121.719 119.950 0.459 0.000 2.391 108 F HA 0.350 4.877 4.527 0.000 0.000 0.359 108 F C 0.644 176.661 175.800 0.362 0.000 1.122 108 F CA -0.283 57.861 58.000 0.239 0.000 1.120 108 F CB 1.165 40.162 39.000 -0.005 0.000 1.142 108 F HN 0.715 nan 8.300 nan 0.000 0.483 109 D N 1.975 122.584 120.400 0.349 0.000 2.454 109 D HA 0.083 4.723 4.640 0.001 0.000 0.247 109 D C -0.287 176.120 176.300 0.179 0.000 1.143 109 D CA 0.988 55.157 54.000 0.281 0.000 0.972 109 D CB 0.398 41.320 40.800 0.203 0.000 1.070 109 D HN 0.115 nan 8.370 nan 0.000 0.433 110 V N 1.165 121.088 119.914 0.016 0.000 2.398 110 V HA 0.343 4.463 4.120 0.001 0.000 0.286 110 V C -0.862 175.256 176.094 0.039 0.000 1.026 110 V CA -0.719 61.585 62.300 0.007 0.000 0.868 110 V CB 1.156 32.861 31.823 -0.195 0.000 0.982 110 V HN 0.215 nan 8.190 nan 0.000 0.443 111 W N 2.522 123.755 121.300 -0.113 0.000 2.512 111 W HA 0.710 5.370 4.660 0.000 0.000 0.335 111 W C 0.844 177.302 176.519 -0.103 0.000 1.088 111 W CA -0.229 57.043 57.345 -0.121 0.000 1.236 111 W CB 1.245 30.563 29.460 -0.235 0.000 1.307 111 W HN 0.768 nan 8.180 nan 0.000 0.567 112 G N 0.493 109.387 108.800 0.157 0.000 2.588 112 G HA2 0.422 4.382 3.960 0.001 0.000 0.278 112 G HA3 0.422 4.382 3.960 0.001 0.000 0.278 112 G C 0.688 175.725 174.900 0.228 0.000 1.307 112 G CA -0.053 45.137 45.100 0.150 0.000 1.016 112 G HN 0.666 nan 8.290 nan 0.000 0.503 113 A N -1.495 121.450 122.820 0.208 0.000 2.016 113 A HA 0.509 4.830 4.320 0.001 0.000 0.217 113 A C 1.545 179.350 177.584 0.369 0.000 1.162 113 A CA 1.624 53.793 52.037 0.220 0.000 0.662 113 A CB -0.903 18.173 19.000 0.127 0.000 0.812 113 A HN 2.580 nan 8.150 nan 0.000 0.450 114 G N -1.599 107.432 108.800 0.385 0.000 2.721 114 G HA2 0.132 4.093 3.960 0.001 0.000 0.686 114 G HA3 0.132 4.093 3.960 0.001 0.000 0.686 114 G C -0.345 174.643 174.900 0.146 0.000 1.236 114 G CA -0.427 44.825 45.100 0.253 0.000 0.786 114 G HN 0.973 nan 8.290 nan 0.000 0.616 115 T N 0.407 115.045 114.554 0.139 0.000 2.940 115 T HA 0.775 5.125 4.350 0.001 0.000 0.288 115 T C 0.240 174.984 174.700 0.073 0.000 1.033 115 T CA -0.335 61.818 62.100 0.089 0.000 1.033 115 T CB 1.988 70.903 68.868 0.079 0.000 1.079 115 T HN 0.817 nan 8.240 nan 0.000 0.496 116 T N 1.851 116.422 114.554 0.029 0.000 2.795 116 T HA 0.534 4.885 4.350 0.001 0.000 0.282 116 T C -0.325 174.385 174.700 0.018 0.000 0.980 116 T CA -0.563 61.551 62.100 0.023 0.000 1.012 116 T CB 0.887 69.743 68.868 -0.020 0.000 0.936 116 T HN 0.433 nan 8.240 nan 0.000 0.457 117 V N 4.162 124.114 119.914 0.064 0.000 2.409 117 V HA 0.462 4.583 4.120 0.001 0.000 0.291 117 V C 0.105 176.226 176.094 0.045 0.000 1.020 117 V CA -0.759 61.559 62.300 0.030 0.000 0.848 117 V CB 1.756 33.583 31.823 0.007 0.000 0.990 117 V HN 1.011 nan 8.190 nan 0.000 0.430 118 T N 4.100 118.659 114.554 0.009 0.000 2.779 118 T HA 0.525 4.876 4.350 0.001 0.000 0.280 118 T C -0.290 174.449 174.700 0.066 0.000 0.987 118 T CA -0.504 61.614 62.100 0.030 0.000 0.966 118 T CB 1.612 70.448 68.868 -0.053 0.000 0.933 118 T HN 0.330 nan 8.240 nan 0.000 0.442 119 V N 2.854 122.824 119.914 0.094 0.000 2.304 119 V HA 0.699 4.819 4.120 0.001 0.000 0.269 119 V C 0.221 176.392 176.094 0.129 0.000 1.036 119 V CA -0.454 61.901 62.300 0.092 0.000 0.840 119 V CB 0.362 32.227 31.823 0.071 0.000 1.036 119 V HN 0.958 nan 8.190 nan 0.000 0.466 120 S N 2.748 118.545 115.700 0.162 0.000 2.596 120 S HA 0.449 4.920 4.470 0.001 0.000 0.270 120 S C 0.803 175.483 174.600 0.134 0.000 1.155 120 S CA -0.056 58.249 58.200 0.175 0.000 0.827 120 S CB 2.351 65.739 63.200 0.314 0.000 1.130 120 S HN 0.544 nan 8.310 nan 0.000 0.467 121 S N 1.362 117.103 115.700 0.069 0.000 2.496 121 S HA 0.296 4.766 4.470 0.001 0.000 0.224 121 S C 1.127 175.741 174.600 0.022 0.000 0.996 121 S CA 0.401 58.623 58.200 0.035 0.000 0.927 121 S CB -0.396 62.807 63.200 0.004 0.000 0.774 121 S HN 0.941 nan 8.310 nan 0.000 0.524 122 A N 2.042 124.858 122.820 -0.007 0.000 2.307 122 A HA 0.330 4.651 4.320 0.001 0.000 0.271 122 A C 0.373 177.973 177.584 0.026 0.000 1.188 122 A CA 0.149 52.116 52.037 -0.118 0.000 0.810 122 A CB 0.143 18.816 19.000 -0.546 0.000 1.123 122 A HN 0.340 nan 8.150 nan 0.000 0.509 123 K N -0.380 120.022 120.400 0.003 0.000 2.156 123 K HA 0.457 4.778 4.320 0.001 0.000 0.254 123 K C -0.731 176.019 176.600 0.250 0.000 0.950 123 K CA -0.323 56.029 56.287 0.108 0.000 0.849 123 K CB 1.612 34.142 32.500 0.049 0.000 1.100 123 K HN 0.652 nan 8.250 nan 0.000 0.434 124 T N 1.926 116.624 114.554 0.241 0.000 2.834 124 T HA 0.150 4.500 4.350 0.001 0.000 0.298 124 T C -0.315 174.524 174.700 0.231 0.000 0.966 124 T CA -0.181 62.085 62.100 0.277 0.000 1.141 124 T CB 0.328 69.315 68.868 0.198 0.000 0.905 124 T HN 0.459 nan 8.240 nan 0.000 0.535 125 T N 5.145 119.857 114.554 0.263 0.000 2.949 125 T HA 0.393 4.744 4.350 0.001 0.000 0.300 125 T C -2.764 171.995 174.700 0.098 0.000 0.988 125 T CA -1.485 60.713 62.100 0.163 0.000 0.993 125 T CB 1.540 70.484 68.868 0.126 0.000 0.984 125 T HN 0.213 nan 8.240 nan 0.000 0.442 126 P HA 0.097 nan 4.420 nan 0.000 0.263 126 P C -2.388 174.900 177.300 -0.019 0.000 1.175 126 P CA -0.827 62.304 63.100 0.052 0.000 0.761 126 P CB -0.327 31.413 31.700 0.066 0.000 0.794 127 P HA 0.145 nan 4.420 nan 0.000 0.279 127 P C -0.727 176.522 177.300 -0.085 0.000 1.252 127 P CA -0.180 62.905 63.100 -0.025 0.000 0.811 127 P CB 0.842 32.488 31.700 -0.089 0.000 1.035 128 S N 0.199 115.816 115.700 -0.138 0.000 2.489 128 S HA 0.428 4.899 4.470 0.001 0.000 0.291 128 S C -0.181 174.072 174.600 -0.579 0.000 1.151 128 S CA -0.597 57.385 58.200 -0.364 0.000 1.082 128 S CB 0.817 63.767 63.200 -0.416 0.000 1.019 128 S HN 0.199 nan 8.310 nan 0.000 0.492 129 V N 4.157 123.729 119.914 -0.570 0.000 2.378 129 V HA 0.411 4.531 4.120 0.001 0.000 0.288 129 V C -1.530 174.336 176.094 -0.381 0.000 1.016 129 V CA -0.702 61.350 62.300 -0.415 0.000 0.840 129 V CB 0.413 32.109 31.823 -0.212 0.000 0.994 129 V HN 0.792 nan 8.190 nan 0.000 0.431 130 Y N 6.164 126.487 120.300 0.037 0.000 2.328 130 Y HA 0.541 5.092 4.550 0.001 0.000 0.336 130 Y C -2.283 173.655 175.900 0.063 0.000 0.960 130 Y CA -3.513 54.615 58.100 0.047 0.000 1.134 130 Y CB 1.798 40.287 38.460 0.048 0.000 1.166 130 Y HN 0.422 nan 8.280 nan 0.000 0.464 131 P HA 0.213 nan 4.420 nan 0.000 0.282 131 P C -0.874 176.527 177.300 0.169 0.000 1.262 131 P CA -0.119 63.089 63.100 0.179 0.000 0.773 131 P CB 1.079 32.879 31.700 0.167 0.000 0.879 132 L N 3.092 124.411 121.223 0.160 0.000 2.264 132 L HA 0.630 4.971 4.340 0.001 0.000 0.287 132 L C 0.695 177.609 176.870 0.072 0.000 1.039 132 L CA -0.549 54.359 54.840 0.114 0.000 0.829 132 L CB 0.892 43.016 42.059 0.109 0.000 1.211 132 L HN 0.355 nan 8.230 nan 0.000 0.427 133 A N 4.916 127.785 122.820 0.080 0.000 2.330 133 A HA 0.955 5.276 4.320 0.001 0.000 0.329 133 A C -2.526 175.100 177.584 0.071 0.000 1.135 133 A CA -1.562 50.519 52.037 0.074 0.000 0.817 133 A CB 0.843 19.966 19.000 0.205 0.000 1.269 133 A HN 0.438 nan 8.150 nan 0.000 0.469 134 P HA 0.372 nan 4.420 nan 0.000 0.275 134 P C 0.409 177.772 177.300 0.104 0.000 1.228 134 P CA 0.057 63.203 63.100 0.076 0.000 0.786 134 P CB 0.629 32.381 31.700 0.087 0.000 0.927 135 G N 0.657 109.499 108.800 0.071 0.000 2.554 135 G HA2 0.046 4.006 3.960 0.001 0.000 0.238 135 G HA3 0.046 4.006 3.960 0.001 0.000 0.238 135 G C 1.029 175.971 174.900 0.069 0.000 1.259 135 G CA -0.343 44.795 45.100 0.063 0.000 0.843 135 G HN 0.423 nan 8.290 nan 0.000 0.582 136 S N 0.907 116.642 115.700 0.058 0.000 2.441 136 S HA -0.169 4.301 4.470 0.001 0.000 0.242 136 S C 1.959 176.585 174.600 0.044 0.000 1.018 136 S CA 1.312 59.542 58.200 0.050 0.000 0.988 136 S CB -0.103 63.118 63.200 0.035 0.000 0.778 136 S HN 0.936 nan 8.310 nan 0.000 0.498 137 A N 0.757 123.601 122.820 0.040 0.000 3.163 137 A HA 0.664 4.985 4.320 0.001 0.000 0.283 137 A C 0.443 178.051 177.584 0.040 0.000 1.412 137 A CA -0.280 51.777 52.037 0.034 0.000 1.053 137 A CB -0.435 18.580 19.000 0.025 0.000 1.082 137 A HN 0.342 nan 8.150 nan 0.000 0.639 138 A N 0.658 123.511 122.820 0.055 0.000 2.310 138 A HA 0.561 4.882 4.320 0.001 0.000 0.300 138 A C 0.945 178.562 177.584 0.054 0.000 1.269 138 A CA 0.203 52.277 52.037 0.063 0.000 0.909 138 A CB -0.102 18.959 19.000 0.102 0.000 1.144 138 A HN 1.354 nan 8.150 nan 0.000 0.540 139 A N 3.358 126.202 122.820 0.040 0.000 2.900 139 A HA 0.467 4.788 4.320 0.001 0.000 0.246 139 A C 1.121 178.727 177.584 0.037 0.000 1.725 139 A CA 0.351 52.408 52.037 0.033 0.000 1.400 139 A CB -1.217 17.797 19.000 0.023 0.000 0.973 139 A HN 1.858 nan 8.150 nan 0.000 0.635 140 A N 0.619 123.471 122.820 0.053 0.000 2.509 140 A HA 0.402 4.722 4.320 0.001 0.000 0.282 140 A C 1.203 178.814 177.584 0.046 0.000 1.159 140 A CA 0.646 52.721 52.037 0.064 0.000 0.863 140 A CB -0.797 18.263 19.000 0.100 0.000 1.029 140 A HN 1.311 nan 8.150 nan 0.000 0.542 141 A N 2.880 125.720 122.820 0.035 0.000 3.037 141 A HA 0.455 4.775 4.320 0.001 0.000 0.192 141 A C 1.980 179.580 177.584 0.026 0.000 2.048 141 A CA 0.722 52.774 52.037 0.025 0.000 0.928 141 A CB -0.840 18.170 19.000 0.017 0.000 1.895 141 A HN 0.817 nan 8.150 nan 0.000 0.777 142 S N -0.723 114.988 115.700 0.017 0.000 2.359 142 S HA 0.010 4.481 4.470 0.001 0.000 0.224 142 S C 0.632 175.241 174.600 0.016 0.000 1.035 142 S CA 1.251 59.460 58.200 0.015 0.000 1.018 142 S CB -0.229 62.976 63.200 0.008 0.000 0.876 142 S HN 0.485 nan 8.310 nan 0.000 0.448 143 M N 1.423 121.028 119.600 0.009 0.000 2.151 143 M HA 0.369 4.849 4.480 0.001 0.000 0.290 143 M C -1.119 175.172 176.300 -0.014 0.000 0.965 143 M CA -0.275 55.023 55.300 -0.004 0.000 0.930 143 M CB 2.158 34.746 32.600 -0.018 0.000 1.560 143 M HN -0.010 nan 8.290 nan 0.000 0.438 144 V N 4.115 124.020 119.914 -0.014 0.000 2.583 144 V HA 0.386 4.506 4.120 0.001 0.000 0.287 144 V C -0.096 175.902 176.094 -0.159 0.000 1.051 144 V CA 0.539 62.808 62.300 -0.053 0.000 1.010 144 V CB 1.589 33.420 31.823 0.013 0.000 0.988 144 V HN 0.885 nan 8.190 nan 0.000 0.478 145 T N 8.843 123.299 114.554 -0.164 0.000 2.756 145 T HA 0.597 4.947 4.350 0.001 0.000 0.290 145 T C -0.305 174.236 174.700 -0.265 0.000 0.985 145 T CA -0.113 61.871 62.100 -0.194 0.000 0.955 145 T CB 0.528 69.336 68.868 -0.099 0.000 0.930 145 T HN 0.553 nan 8.240 nan 0.000 0.451 146 L N 1.898 122.897 121.223 -0.373 0.000 2.256 146 L HA 1.021 5.361 4.340 0.001 0.000 0.261 146 L C 0.642 177.361 176.870 -0.251 0.000 1.022 146 L CA -1.118 53.501 54.840 -0.368 0.000 0.828 146 L CB 1.949 43.660 42.059 -0.581 0.000 1.374 146 L HN 0.756 nan 8.230 nan 0.000 0.436 147 G N -0.986 107.796 108.800 -0.030 0.000 2.550 147 G HA2 0.572 4.533 3.960 0.001 0.000 0.293 147 G HA3 0.572 4.533 3.960 0.001 0.000 0.293 147 G C -1.812 173.349 174.900 0.436 0.000 1.402 147 G CA -0.391 44.862 45.100 0.255 0.000 0.784 147 G HN 0.948 nan 8.290 nan 0.000 0.482 148 c N -1.039 117.834 118.600 0.455 0.000 2.797 148 c HA 0.851 5.421 4.570 0.001 0.000 0.306 148 c C -0.673 173.521 174.090 0.173 0.000 1.207 148 c CA -1.130 55.340 56.329 0.236 0.000 1.507 148 c CB 0.683 43.253 42.510 0.099 0.000 2.028 148 c HN 0.992 nan 8.230 nan 0.000 0.475 149 L N 3.305 124.623 121.223 0.157 0.000 2.265 149 L HA 0.714 5.054 4.340 0.001 0.000 0.289 149 L C -0.476 176.454 176.870 0.101 0.000 1.033 149 L CA -0.045 54.894 54.840 0.166 0.000 0.814 149 L CB 1.194 43.391 42.059 0.230 0.000 1.203 149 L HN 0.735 nan 8.230 nan 0.000 0.423 150 V N 6.117 126.092 119.914 0.102 0.000 2.311 150 V HA 0.449 4.569 4.120 0.001 0.000 0.275 150 V C -0.103 176.108 176.094 0.195 0.000 1.022 150 V CA -0.590 61.752 62.300 0.069 0.000 0.830 150 V CB 0.622 32.463 31.823 0.030 0.000 1.012 150 V HN 0.824 nan 8.190 nan 0.000 0.452 151 K N 2.861 123.349 120.400 0.148 0.000 2.426 151 K HA 0.787 5.107 4.320 0.001 0.000 0.251 151 K C 0.278 176.967 176.600 0.148 0.000 0.941 151 K CA -0.210 56.187 56.287 0.182 0.000 0.808 151 K CB 2.262 34.881 32.500 0.198 0.000 1.265 151 K HN 0.947 nan 8.250 nan 0.000 0.432 152 G N 2.063 110.919 108.800 0.093 0.000 2.248 152 G HA2 -0.243 3.718 3.960 0.001 0.000 0.252 152 G HA3 -0.243 3.718 3.960 0.001 0.000 0.252 152 G C -0.845 174.105 174.900 0.082 0.000 1.085 152 G CA 0.578 45.711 45.100 0.054 0.000 0.845 152 G HN 0.816 nan 8.290 nan 0.000 0.494 153 Y N -1.895 118.424 120.300 0.031 0.000 2.509 153 Y HA 0.886 5.436 4.550 0.001 0.000 0.341 153 Y C -0.636 175.391 175.900 0.211 0.000 1.038 153 Y CA -3.018 55.047 58.100 -0.058 0.000 1.089 153 Y CB 1.640 39.886 38.460 -0.357 0.000 1.241 153 Y HN 0.379 nan 8.280 nan 0.000 0.468 154 F N 4.231 124.242 119.950 0.102 0.000 2.628 154 F HA 0.656 5.184 4.527 0.001 0.000 0.309 154 F C -2.800 173.207 175.800 0.344 0.000 1.108 154 F CA -2.285 55.854 58.000 0.231 0.000 0.971 154 F CB 2.422 41.494 39.000 0.119 0.000 1.279 154 F HN 0.438 nan 8.300 nan 0.000 0.441 155 P HA 0.212 nan 4.420 nan 0.000 0.338 155 P C -0.846 176.367 177.300 -0.145 0.000 1.308 155 P CA -0.103 62.512 63.100 -0.807 0.000 0.753 155 P CB 0.766 31.985 31.700 -0.802 0.000 1.579 156 E N -0.017 119.981 120.200 -0.336 0.000 2.374 156 E HA 0.295 4.646 4.350 0.001 0.000 0.260 156 E C -1.848 174.702 176.600 -0.084 0.000 1.101 156 E CA -1.042 55.230 56.400 -0.213 0.000 0.907 156 E CB -0.239 29.228 29.700 -0.388 0.000 1.014 156 E HN 0.386 nan 8.360 nan 0.000 0.427 157 P HA 0.375 nan 4.420 nan 0.000 0.321 157 P C -0.855 176.410 177.300 -0.059 0.000 1.277 157 P CA -0.597 62.477 63.100 -0.043 0.000 0.839 157 P CB 1.051 32.715 31.700 -0.060 0.000 1.352 158 V N -4.206 115.605 119.914 -0.171 0.000 3.113 158 V HA 0.953 5.073 4.120 0.001 0.000 0.316 158 V C -0.749 175.258 176.094 -0.146 0.000 1.125 158 V CA -0.800 61.362 62.300 -0.229 0.000 1.026 158 V CB 1.254 32.781 31.823 -0.494 0.000 1.080 158 V HN 0.760 nan 8.190 nan 0.000 0.444 159 T N -0.621 113.851 114.554 -0.136 0.000 2.879 159 T HA 0.766 5.117 4.350 0.001 0.000 0.290 159 T C -0.793 173.829 174.700 -0.131 0.000 0.993 159 T CA -0.602 61.435 62.100 -0.104 0.000 0.975 159 T CB 1.188 70.007 68.868 -0.081 0.000 0.981 159 T HN 0.882 nan 8.240 nan 0.000 0.439 160 V N 3.804 123.644 119.914 -0.124 0.000 2.459 160 V HA 0.764 4.884 4.120 0.001 0.000 0.295 160 V C 0.586 176.575 176.094 -0.175 0.000 1.029 160 V CA -0.614 61.568 62.300 -0.196 0.000 0.874 160 V CB 1.532 33.235 31.823 -0.201 0.000 0.985 160 V HN 1.237 nan 8.190 nan 0.000 0.438 161 T N 0.248 114.655 114.554 -0.244 0.000 2.930 161 T HA 0.710 5.060 4.350 0.001 0.000 0.290 161 T C -1.331 173.192 174.700 -0.295 0.000 1.052 161 T CA -0.750 61.262 62.100 -0.147 0.000 1.017 161 T CB 1.768 70.597 68.868 -0.066 0.000 1.137 161 T HN 0.454 nan 8.240 nan 0.000 0.511 162 W N 1.042 122.325 121.300 -0.027 0.000 2.471 162 W HA 0.547 5.207 4.660 0.000 0.000 0.318 162 W C -0.133 176.378 176.519 -0.013 0.000 1.034 162 W CA -0.421 56.912 57.345 -0.020 0.000 1.224 162 W CB 0.793 30.235 29.460 -0.029 0.000 1.335 162 W HN 0.765 nan 8.180 nan 0.000 0.452 163 N N 2.419 121.234 118.700 0.192 0.000 2.671 163 N HA -0.229 4.511 4.740 0.001 0.000 0.261 163 N C 0.424 175.976 175.510 0.070 0.000 1.053 163 N CA 1.469 54.591 53.050 0.121 0.000 0.732 163 N CB -1.493 37.077 38.487 0.139 0.000 0.887 163 N HN 0.589 nan 8.380 nan 0.000 0.546 164 S N -1.875 113.842 115.700 0.029 0.000 3.214 164 S HA -0.246 4.224 4.470 0.001 0.000 0.342 164 S C 1.404 176.016 174.600 0.020 0.000 1.204 164 S CA 2.328 60.533 58.200 0.008 0.000 0.984 164 S CB -1.261 61.943 63.200 0.006 0.000 0.975 164 S HN 1.640 nan 8.310 nan 0.000 0.607 165 G N -0.618 108.211 108.800 0.049 0.000 2.175 165 G HA2 -0.326 3.635 3.960 0.001 0.000 0.244 165 G HA3 -0.326 3.635 3.960 0.001 0.000 0.244 165 G C 0.895 175.825 174.900 0.049 0.000 0.982 165 G CA 0.929 46.061 45.100 0.055 0.000 0.641 165 G HN 1.541 nan 8.290 nan 0.000 0.527 166 S N -1.050 114.680 115.700 0.050 0.000 2.440 166 S HA 0.157 4.628 4.470 0.001 0.000 0.238 166 S C 1.085 175.709 174.600 0.040 0.000 1.010 166 S CA 1.258 59.481 58.200 0.039 0.000 0.972 166 S CB 0.088 63.312 63.200 0.040 0.000 0.774 166 S HN 0.696 nan 8.310 nan 0.000 0.501 167 L N 1.589 122.850 121.223 0.064 0.000 2.315 167 L HA 0.622 4.963 4.340 0.001 0.000 0.278 167 L C 0.927 177.820 176.870 0.038 0.000 1.088 167 L CA -0.081 54.786 54.840 0.045 0.000 0.899 167 L CB 0.471 42.569 42.059 0.066 0.000 1.277 167 L HN 0.237 nan 8.230 nan 0.000 0.431 168 A N 3.073 125.896 122.820 0.005 0.000 1.871 168 A HA 0.498 4.819 4.320 0.001 0.000 0.211 168 A C 1.277 178.832 177.584 -0.049 0.000 1.207 168 A CA 0.675 52.707 52.037 -0.008 0.000 0.620 168 A CB -0.367 18.625 19.000 -0.013 0.000 0.860 168 A HN 0.583 nan 8.150 nan 0.000 0.450 169 A N -1.266 121.518 122.820 -0.062 0.000 2.425 169 A HA 0.451 4.772 4.320 0.001 0.000 0.242 169 A C 1.425 178.930 177.584 -0.132 0.000 1.077 169 A CA 0.456 52.439 52.037 -0.091 0.000 0.781 169 A CB -0.783 18.175 19.000 -0.069 0.000 1.020 169 A HN 2.180 nan 8.150 nan 0.000 0.494 170 G N -0.389 108.309 108.800 -0.170 0.000 2.221 170 G HA2 -0.035 3.925 3.960 0.001 0.000 0.265 170 G HA3 -0.035 3.925 3.960 0.001 0.000 0.265 170 G C -0.104 174.628 174.900 -0.280 0.000 1.041 170 G CA 0.247 45.224 45.100 -0.205 0.000 0.807 170 G HN 1.468 nan 8.290 nan 0.000 0.502 171 V N -0.086 119.632 119.914 -0.327 0.000 2.604 171 V HA 0.702 4.823 4.120 0.001 0.000 0.305 171 V C -0.108 175.717 176.094 -0.448 0.000 1.043 171 V CA -0.980 61.150 62.300 -0.283 0.000 0.888 171 V CB 1.971 33.742 31.823 -0.087 0.000 0.995 171 V HN 0.436 nan 8.190 nan 0.000 0.429 172 H N 0.927 119.929 119.070 -0.115 0.000 2.538 172 H HA 0.697 5.253 4.556 0.001 0.000 0.353 172 H C -0.536 174.627 175.328 -0.275 0.000 1.109 172 H CA -0.424 55.447 56.048 -0.294 0.000 1.192 172 H CB 2.046 31.485 29.762 -0.538 0.000 1.555 172 H HN 0.624 nan 8.280 nan 0.000 0.518 173 T N 3.665 118.104 114.554 -0.192 0.000 2.840 173 T HA 0.304 4.654 4.350 0.001 0.000 0.287 173 T C -0.637 173.952 174.700 -0.184 0.000 0.991 173 T CA -0.715 61.332 62.100 -0.087 0.000 0.964 173 T CB 0.203 69.086 68.868 0.025 0.000 0.954 173 T HN 0.231 nan 8.240 nan 0.000 0.438 174 F N 3.522 123.542 119.950 0.116 0.000 2.389 174 F HA 0.414 4.941 4.527 0.001 0.000 0.337 174 F C -1.735 174.118 175.800 0.089 0.000 1.112 174 F CA -2.398 55.656 58.000 0.090 0.000 1.192 174 F CB 0.105 39.151 39.000 0.076 0.000 1.185 174 F HN 0.309 nan 8.300 nan 0.000 0.552 175 P HA 0.130 nan 4.420 nan 0.000 0.268 175 P C -0.827 176.591 177.300 0.196 0.000 1.205 175 P CA -0.332 62.867 63.100 0.166 0.000 0.771 175 P CB 0.448 32.229 31.700 0.136 0.000 0.858 176 A N 2.936 125.867 122.820 0.185 0.000 2.498 176 A HA 0.367 4.687 4.320 0.001 0.000 0.239 176 A C 0.266 178.001 177.584 0.252 0.000 1.068 176 A CA -0.189 51.993 52.037 0.241 0.000 0.766 176 A CB -0.359 18.782 19.000 0.236 0.000 1.003 176 A HN 0.460 nan 8.150 nan 0.000 0.497 177 V N 1.382 121.431 119.914 0.225 0.000 2.435 177 V HA 0.650 4.770 4.120 0.001 0.000 0.290 177 V C -0.214 175.951 176.094 0.118 0.000 1.030 177 V CA -0.992 61.404 62.300 0.161 0.000 0.881 177 V CB 1.060 32.937 31.823 0.090 0.000 0.983 177 V HN 0.834 nan 8.190 nan 0.000 0.445 178 L N 3.863 125.105 121.223 0.032 0.000 2.265 178 L HA 0.589 4.930 4.340 0.001 0.000 0.288 178 L C -0.210 176.563 176.870 -0.161 0.000 1.058 178 L CA 0.490 55.194 54.840 -0.227 0.000 0.809 178 L CB 0.890 42.756 42.059 -0.321 0.000 1.179 178 L HN 0.971 nan 8.230 nan 0.000 0.429 179 Q N 5.018 124.705 119.800 -0.188 0.000 2.275 179 Q HA 0.521 4.862 4.340 0.001 0.000 0.258 179 Q C -0.335 175.577 176.000 -0.146 0.000 0.960 179 Q CA 0.053 55.779 55.803 -0.127 0.000 0.801 179 Q CB 1.747 30.441 28.738 -0.073 0.000 1.302 179 Q HN 1.034 nan 8.270 nan 0.000 0.433 180 A N 2.913 125.648 122.820 -0.141 0.000 3.002 180 A HA -0.069 4.252 4.320 0.001 0.000 0.272 180 A C 0.719 178.178 177.584 -0.208 0.000 1.421 180 A CA 1.155 53.106 52.037 -0.142 0.000 0.766 180 A CB -2.207 16.729 19.000 -0.106 0.000 1.034 180 A HN 2.106 nan 8.150 nan 0.000 0.541 181 A N -2.559 120.099 122.820 -0.270 0.000 2.783 181 A HA -0.059 4.262 4.320 0.001 0.000 0.292 181 A C 0.209 177.491 177.584 -0.504 0.000 1.495 181 A CA 1.832 53.610 52.037 -0.431 0.000 0.787 181 A CB -1.876 16.857 19.000 -0.446 0.000 1.017 181 A HN 1.892 nan 8.150 nan 0.000 0.516 182 L N -2.315 118.683 121.223 -0.375 0.000 2.465 182 L HA 0.622 4.962 4.340 0.001 0.000 0.257 182 L C -0.437 176.221 176.870 -0.354 0.000 0.988 182 L CA -0.928 53.753 54.840 -0.265 0.000 0.827 182 L CB 1.954 43.922 42.059 -0.153 0.000 1.397 182 L HN 0.336 nan 8.230 nan 0.000 0.410 183 Y N -0.073 120.053 120.300 -0.290 0.000 2.457 183 Y HA 0.634 5.184 4.550 0.001 0.000 0.333 183 Y C 0.107 175.757 175.900 -0.416 0.000 1.119 183 Y CA -0.331 57.499 58.100 -0.450 0.000 1.143 183 Y CB 2.398 40.340 38.460 -0.864 0.000 1.230 183 Y HN 0.356 nan 8.280 nan 0.000 0.469 184 T N 3.803 118.391 114.554 0.057 0.000 3.193 184 T HA 0.567 4.917 4.350 0.001 0.000 0.332 184 T C -1.607 173.229 174.700 0.226 0.000 1.208 184 T CA -0.719 61.476 62.100 0.158 0.000 1.080 184 T CB 0.989 69.917 68.868 0.100 0.000 1.180 184 T HN 0.508 nan 8.240 nan 0.000 0.469 185 L N 0.277 121.666 121.223 0.276 0.000 2.397 185 L HA 1.068 5.408 4.340 0.001 0.000 0.251 185 L C -0.536 176.466 176.870 0.221 0.000 1.064 185 L CA -0.920 54.069 54.840 0.248 0.000 0.859 185 L CB 1.775 43.997 42.059 0.272 0.000 1.468 185 L HN 0.654 nan 8.230 nan 0.000 0.411 186 S N -0.937 114.916 115.700 0.255 0.000 2.588 186 S HA 0.847 5.317 4.470 0.001 0.000 0.275 186 S C -0.875 173.970 174.600 0.409 0.000 1.130 186 S CA -0.480 57.879 58.200 0.264 0.000 0.855 186 S CB 1.473 64.792 63.200 0.198 0.000 1.116 186 S HN 1.023 nan 8.310 nan 0.000 0.472 187 S N 0.959 116.887 115.700 0.380 0.000 2.503 187 S HA 0.807 5.277 4.470 0.001 0.000 0.301 187 S C -0.456 174.446 174.600 0.503 0.000 1.087 187 S CA -0.448 58.024 58.200 0.454 0.000 1.042 187 S CB 0.986 64.453 63.200 0.445 0.000 1.043 187 S HN 1.244 nan 8.310 nan 0.000 0.489 188 S N 2.321 118.256 115.700 0.391 0.000 2.532 188 S HA 0.812 5.282 4.470 0.001 0.000 0.301 188 S C -0.891 173.642 174.600 -0.112 0.000 1.083 188 S CA -0.789 57.519 58.200 0.180 0.000 1.025 188 S CB 1.604 64.974 63.200 0.282 0.000 1.056 188 S HN 0.983 nan 8.310 nan 0.000 0.494 189 V N 2.322 121.996 119.914 -0.399 0.000 2.559 189 V HA 0.457 4.577 4.120 0.001 0.000 0.289 189 V C -0.851 174.975 176.094 -0.447 0.000 1.036 189 V CA -0.202 61.719 62.300 -0.632 0.000 0.887 189 V CB 1.443 32.405 31.823 -1.436 0.000 1.022 189 V HN 1.115 nan 8.190 nan 0.000 0.442 190 T N 6.675 121.066 114.554 -0.273 0.000 2.780 190 T HA 0.623 4.974 4.350 0.001 0.000 0.294 190 T C -0.122 174.465 174.700 -0.188 0.000 0.949 190 T CA -0.087 61.896 62.100 -0.195 0.000 1.074 190 T CB 1.137 69.944 68.868 -0.103 0.000 0.910 190 T HN 1.140 nan 8.240 nan 0.000 0.501 191 V N 1.133 120.946 119.914 -0.169 0.000 3.078 191 V HA 0.712 4.832 4.120 0.001 0.000 0.311 191 V C -3.090 172.977 176.094 -0.044 0.000 1.138 191 V CA -3.557 58.679 62.300 -0.106 0.000 1.007 191 V CB 1.653 33.410 31.823 -0.110 0.000 1.045 191 V HN 0.426 nan 8.190 nan 0.000 0.432 192 P HA 0.102 nan 4.420 nan 0.000 0.264 192 P C 0.931 178.266 177.300 0.058 0.000 1.183 192 P CA 0.584 63.695 63.100 0.018 0.000 0.763 192 P CB 0.794 32.505 31.700 0.019 0.000 0.807 193 S N 2.213 117.951 115.700 0.064 0.000 2.382 193 S HA -0.122 4.349 4.470 0.001 0.000 0.228 193 S C 1.376 176.040 174.600 0.105 0.000 1.027 193 S CA 1.638 59.902 58.200 0.108 0.000 0.991 193 S CB -0.714 62.536 63.200 0.082 0.000 0.823 193 S HN 0.627 nan 8.310 nan 0.000 0.469 194 S N 0.108 115.848 115.700 0.066 0.000 3.009 194 S HA 0.208 4.679 4.470 0.001 0.000 0.243 194 S C 0.742 175.377 174.600 0.058 0.000 1.012 194 S CA 0.450 58.679 58.200 0.049 0.000 1.113 194 S CB 0.120 63.338 63.200 0.031 0.000 0.827 194 S HN 0.298 nan 8.310 nan 0.000 0.495 195 S N -0.549 115.210 115.700 0.099 0.000 2.700 195 S HA 0.314 4.784 4.470 0.001 0.000 0.272 195 S C -0.877 173.851 174.600 0.213 0.000 1.052 195 S CA -0.649 57.620 58.200 0.114 0.000 1.317 195 S CB 0.261 63.515 63.200 0.089 0.000 1.212 195 S HN 0.761 nan 8.310 nan 0.000 0.675 196 W N 1.900 123.197 121.300 -0.004 0.000 3.573 196 W HA 0.511 5.171 4.660 0.000 0.000 0.306 196 W C -2.912 173.609 176.519 0.003 0.000 1.227 196 W CA -1.324 56.022 57.345 0.001 0.000 1.212 196 W CB 1.259 30.716 29.460 -0.005 0.000 1.331 196 W HN -0.126 nan 8.180 nan 0.000 0.524 197 P HA -0.058 nan 4.420 nan 0.000 0.242 197 P C 1.290 178.341 177.300 -0.415 0.000 1.197 197 P CA 1.276 63.672 63.100 -1.173 0.000 0.765 197 P CB 0.178 31.227 31.700 -1.086 0.000 0.936 198 S N -1.322 114.262 115.700 -0.192 0.000 2.407 198 S HA -0.191 4.280 4.470 0.001 0.000 0.235 198 S C 0.911 175.495 174.600 -0.028 0.000 1.036 198 S CA 1.218 59.370 58.200 -0.080 0.000 1.013 198 S CB -0.534 62.649 63.200 -0.028 0.000 0.820 198 S HN 0.324 nan 8.310 nan 0.000 0.476 199 E N -0.174 120.042 120.200 0.027 0.000 2.355 199 E HA 0.436 4.786 4.350 0.001 0.000 0.261 199 E C -1.089 175.586 176.600 0.125 0.000 0.943 199 E CA -0.617 55.827 56.400 0.073 0.000 0.806 199 E CB 1.558 31.316 29.700 0.097 0.000 1.286 199 E HN -0.055 nan 8.360 nan 0.000 0.424 200 T N 0.984 115.612 114.554 0.122 0.000 2.761 200 T HA 0.290 4.641 4.350 0.001 0.000 0.296 200 T C -0.799 174.026 174.700 0.209 0.000 0.934 200 T CA -0.324 61.868 62.100 0.154 0.000 1.091 200 T CB 0.273 69.204 68.868 0.106 0.000 0.896 200 T HN 0.099 nan 8.240 nan 0.000 0.515 201 V N 4.978 125.067 119.914 0.292 0.000 2.349 201 V HA 0.415 4.535 4.120 0.001 0.000 0.284 201 V C 0.169 176.454 176.094 0.318 0.000 1.014 201 V CA -0.799 61.673 62.300 0.287 0.000 0.826 201 V CB 1.312 33.264 31.823 0.214 0.000 1.009 201 V HN 0.926 nan 8.190 nan 0.000 0.431 202 T N 3.412 118.140 114.554 0.291 0.000 2.856 202 T HA 0.461 4.812 4.350 0.001 0.000 0.283 202 T C -0.075 174.677 174.700 0.086 0.000 1.008 202 T CA -0.473 61.738 62.100 0.185 0.000 0.997 202 T CB 1.530 70.453 68.868 0.092 0.000 0.992 202 T HN 0.901 nan 8.240 nan 0.000 0.454 203 c N 2.342 120.790 118.600 -0.252 0.000 2.341 203 c HA 0.719 5.289 4.570 0.001 0.000 0.338 203 c C -0.121 173.686 174.090 -0.472 0.000 1.257 203 c CA -1.223 54.595 56.329 -0.852 0.000 1.883 203 c CB -0.911 40.626 42.510 -1.622 0.000 2.334 203 c HN 0.883 nan 8.230 nan 0.000 0.524 204 N N 2.085 120.518 118.700 -0.446 0.000 2.546 204 N HA 0.508 5.248 4.740 0.001 0.000 0.238 204 N C -0.844 174.505 175.510 -0.269 0.000 0.984 204 N CA -0.403 52.490 53.050 -0.262 0.000 0.935 204 N CB 1.485 39.869 38.487 -0.172 0.000 1.122 204 N HN 0.639 nan 8.380 nan 0.000 0.510 205 V N 1.204 120.980 119.914 -0.230 0.000 2.439 205 V HA 0.776 4.897 4.120 0.001 0.000 0.282 205 V C 0.017 176.024 176.094 -0.145 0.000 1.039 205 V CA -0.717 61.461 62.300 -0.203 0.000 0.913 205 V CB 1.126 32.827 31.823 -0.202 0.000 0.983 205 V HN 0.739 nan 8.190 nan 0.000 0.460 206 A N 3.721 126.462 122.820 -0.133 0.000 2.357 206 A HA 0.576 4.897 4.320 0.001 0.000 0.295 206 A C -0.762 176.777 177.584 -0.076 0.000 1.121 206 A CA -0.506 51.476 52.037 -0.093 0.000 0.742 206 A CB 0.742 19.688 19.000 -0.090 0.000 1.181 206 A HN 0.956 nan 8.150 nan 0.000 0.454 207 H N 6.131 125.106 119.070 -0.158 0.000 2.718 207 H HA 0.325 4.881 4.556 0.001 0.000 0.295 207 H C -2.159 173.113 175.328 -0.093 0.000 1.051 207 H CA -1.946 54.004 56.048 -0.164 0.000 1.260 207 H CB 2.000 31.657 29.762 -0.175 0.000 1.403 207 H HN 0.445 nan 8.280 nan 0.000 0.488 208 P HA -0.078 nan 4.420 nan 0.000 0.218 208 P C 1.390 178.467 177.300 -0.372 0.000 1.152 208 P CA 1.180 64.106 63.100 -0.289 0.000 0.826 208 P CB 0.209 31.795 31.700 -0.189 0.000 0.790 209 A N 1.079 123.544 122.820 -0.591 0.000 1.997 209 A HA -0.197 4.124 4.320 0.001 0.000 0.221 209 A C 2.286 179.730 177.584 -0.234 0.000 1.172 209 A CA 2.671 54.474 52.037 -0.391 0.000 0.645 209 A CB -1.475 17.333 19.000 -0.320 0.000 0.813 209 A HN 0.445 nan 8.150 nan 0.000 0.454 210 S N -2.670 112.866 115.700 -0.273 0.000 2.540 210 S HA 0.285 4.756 4.470 0.001 0.000 0.218 210 S C 0.538 175.133 174.600 -0.009 0.000 0.977 210 S CA 0.755 58.965 58.200 0.016 0.000 0.918 210 S CB -0.226 63.121 63.200 0.245 0.000 0.806 210 S HN 0.873 nan 8.310 nan 0.000 0.496 211 S N 1.001 116.652 115.700 -0.081 0.000 3.791 211 S HA -0.106 4.365 4.470 0.001 0.000 0.393 211 S C -0.321 174.269 174.600 -0.017 0.000 0.936 211 S CA 0.791 58.959 58.200 -0.053 0.000 1.234 211 S CB -2.191 60.989 63.200 -0.033 0.000 0.891 211 S HN 0.780 nan 8.310 nan 0.000 0.519 212 T N 1.729 116.281 114.554 -0.003 0.000 2.881 212 T HA 0.457 4.807 4.350 0.001 0.000 0.291 212 T C -0.274 174.424 174.700 -0.005 0.000 0.990 212 T CA -0.777 61.335 62.100 0.019 0.000 0.976 212 T CB 1.581 70.491 68.868 0.070 0.000 0.970 212 T HN 0.213 nan 8.240 nan 0.000 0.438 213 K N 1.950 122.336 120.400 -0.024 0.000 2.182 213 K HA 0.738 5.058 4.320 0.001 0.000 0.262 213 K C -0.950 175.620 176.600 -0.049 0.000 0.957 213 K CA -0.708 55.552 56.287 -0.045 0.000 0.842 213 K CB 1.799 34.270 32.500 -0.048 0.000 1.099 213 K HN 0.302 nan 8.250 nan 0.000 0.438 214 V N 2.632 122.502 119.914 -0.073 0.000 2.487 214 V HA 0.206 4.327 4.120 0.001 0.000 0.298 214 V C -0.869 175.167 176.094 -0.096 0.000 1.028 214 V CA -0.823 61.431 62.300 -0.077 0.000 0.860 214 V CB 1.822 33.591 31.823 -0.090 0.000 0.991 214 V HN 0.747 nan 8.190 nan 0.000 0.427 215 D N 3.549 123.905 120.400 -0.072 0.000 2.514 215 D HA 0.232 4.873 4.640 0.001 0.000 0.267 215 D C -0.072 176.197 176.300 -0.051 0.000 1.165 215 D CA -0.553 53.403 54.000 -0.074 0.000 0.958 215 D CB 1.294 42.066 40.800 -0.046 0.000 0.992 215 D HN 0.253 nan 8.370 nan 0.000 0.506 216 K N 1.530 121.887 120.400 -0.073 0.000 2.339 216 K HA 0.100 4.420 4.320 0.001 0.000 0.286 216 K C -0.131 176.478 176.600 0.016 0.000 1.050 216 K CA -0.215 56.059 56.287 -0.023 0.000 0.956 216 K CB 0.641 33.123 32.500 -0.030 0.000 0.990 216 K HN 0.009 nan 8.250 nan 0.000 0.475 217 K N 5.066 125.509 120.400 0.071 0.000 2.265 217 K HA 0.254 4.574 4.320 0.001 0.000 0.267 217 K C -0.738 175.974 176.600 0.186 0.000 0.994 217 K CA -0.861 55.504 56.287 0.129 0.000 0.860 217 K CB 0.534 33.102 32.500 0.113 0.000 1.099 217 K HN 0.422 nan 8.250 nan 0.000 0.448 218 I N 5.521 126.247 120.570 0.260 0.000 2.576 218 I HA -0.033 4.138 4.170 0.001 0.000 0.288 218 I C -0.004 176.359 176.117 0.409 0.000 1.126 218 I CA -0.123 61.358 61.300 0.301 0.000 1.362 218 I CB 0.169 38.316 38.000 0.245 0.000 1.419 218 I HN 0.201 nan 8.210 nan 0.000 0.533 219 V N 6.380 126.479 119.914 0.310 0.000 2.370 219 V HA 0.604 4.724 4.120 0.001 0.000 0.279 219 V C -2.170 174.091 176.094 0.278 0.000 1.029 219 V CA -2.092 60.360 62.300 0.253 0.000 0.870 219 V CB 0.765 32.673 31.823 0.143 0.000 0.984 219 V HN 0.557 nan 8.190 nan 0.000 0.451 220 P HA 0.129 nan 4.420 nan 0.000 0.262 220 P C -0.241 177.132 177.300 0.121 0.000 1.182 220 P CA 0.026 63.229 63.100 0.171 0.000 0.761 220 P CB 0.396 31.950 31.700 -0.245 0.000 0.795 221 R N 2.074 122.667 120.500 0.155 0.000 2.498 221 R HA 0.323 4.663 4.340 0.001 0.000 0.334 221 R C 0.768 177.102 176.300 0.057 0.000 1.106 221 R CA -0.104 56.056 56.100 0.100 0.000 0.995 221 R CB -0.144 30.217 30.300 0.101 0.000 0.989 221 R HN 0.535 nan 8.270 nan 0.000 0.455 222 A N 0.000 122.843 122.820 0.039 0.000 2.254 222 A HA 0.000 4.320 4.320 0.001 0.000 0.244 222 A CA 0.000 52.048 52.037 0.019 0.000 0.836 222 A CB 0.000 19.005 19.000 0.007 0.000 0.831 222 A HN 0.000 nan 8.150 nan 0.000 0.486