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 1p3c_1_A DATA FIRST_RESID 1 DATA SEQUENCE VVIGDDGRTK VANTRVAPYN SIAYITFGGS ScTGTLIAPN KILTNGHcVY DATA SEQUENCE NTASRSYSAK GSVYPGMNDS TAVNGSANMT EFYVPSGYIN TGASQYDFAV DATA SEQUENCE IKTDTNIGNT VGYRSIRQVT NLTGTTIKIS GYPGDKMRST GKVSQWEMSG DATA SEQUENCE SVTREDTNLA YYTIDTFSGN SGSAMLDQNQ QIVGVHNAGY SNGTINGGPK DATA SEQUENCE ATAAFVEFIN YAKAQ 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.170 176.094 0.127 0.000 1.182 1 V CA 0.000 62.355 62.300 0.091 0.000 1.235 1 V CB 0.000 31.859 31.823 0.060 0.000 1.184 2 V N 3.564 123.562 119.914 0.140 0.000 2.406 2 V HA 0.539 4.660 4.120 0.000 0.000 0.272 2 V C 0.088 176.234 176.094 0.086 0.000 1.043 2 V CA -0.146 62.225 62.300 0.118 0.000 0.915 2 V CB 1.110 33.005 31.823 0.121 0.000 0.988 2 V HN 0.697 nan 8.190 nan 0.000 0.466 3 I N 5.008 125.624 120.570 0.077 0.000 2.355 3 I HA 0.621 4.792 4.170 0.000 0.000 0.288 3 I C 1.098 177.245 176.117 0.051 0.000 0.999 3 I CA 0.087 61.426 61.300 0.064 0.000 1.163 3 I CB 1.134 39.177 38.000 0.072 0.000 1.316 3 I HN 0.854 nan 8.210 nan 0.000 0.454 4 G N 6.324 115.149 108.800 0.041 0.000 2.583 4 G HA2 -0.242 3.718 3.960 0.000 0.000 0.292 4 G HA3 -0.242 3.718 3.960 0.000 0.000 0.292 4 G C -0.231 174.687 174.900 0.030 0.000 1.203 4 G CA -0.264 44.856 45.100 0.033 0.000 0.987 4 G HN 0.565 nan 8.290 nan 0.000 0.554 5 D N 1.740 122.156 120.400 0.027 0.000 2.345 5 D HA 0.430 5.071 4.640 0.000 0.000 0.247 5 D C 0.135 176.450 176.300 0.026 0.000 1.108 5 D CA -0.021 53.993 54.000 0.023 0.000 0.894 5 D CB 1.184 41.997 40.800 0.021 0.000 1.203 5 D HN 0.406 nan 8.370 nan 0.000 0.430 6 D N 0.470 120.880 120.400 0.017 0.000 2.325 6 D HA 0.221 4.861 4.640 0.000 0.000 0.251 6 D C 0.870 177.188 176.300 0.030 0.000 1.196 6 D CA -0.383 53.626 54.000 0.015 0.000 0.866 6 D CB 0.938 41.727 40.800 -0.019 0.000 1.101 6 D HN 0.430 nan 8.370 nan 0.000 0.476 7 G N 3.694 112.520 108.800 0.044 0.000 3.233 7 G HA2 0.017 3.977 3.960 0.000 0.000 0.234 7 G HA3 0.017 3.977 3.960 0.000 0.000 0.234 7 G C 0.661 175.608 174.900 0.078 0.000 1.137 7 G CA -0.328 44.806 45.100 0.055 0.000 0.763 7 G HN 0.348 nan 8.290 nan 0.000 0.549 8 R N 0.992 121.550 120.500 0.097 0.000 2.490 8 R HA 0.453 4.793 4.340 0.000 0.000 0.280 8 R C 0.034 176.510 176.300 0.292 0.000 1.077 8 R CA 0.249 56.454 56.100 0.175 0.000 1.065 8 R CB 0.703 31.105 30.300 0.171 0.000 1.003 8 R HN 0.240 nan 8.270 nan 0.000 0.470 9 T N -1.012 113.699 114.554 0.260 0.000 2.907 9 T HA 0.316 4.666 4.350 0.000 0.000 0.292 9 T C -0.420 174.177 174.700 -0.171 0.000 1.043 9 T CA -1.167 61.014 62.100 0.136 0.000 1.003 9 T CB 1.859 70.729 68.868 0.004 0.000 1.084 9 T HN 0.424 nan 8.240 nan 0.000 0.483 10 K N 1.694 121.677 120.400 -0.694 0.000 2.350 10 K HA 0.388 4.709 4.320 0.000 0.000 0.279 10 K C -0.361 175.841 176.600 -0.663 0.000 1.027 10 K CA -0.647 54.908 56.287 -1.220 0.000 0.969 10 K CB 0.509 32.213 32.500 -1.326 0.000 0.954 10 K HN 0.519 nan 8.250 nan 0.000 0.474 11 V N 4.819 124.340 119.914 -0.655 0.000 2.529 11 V HA -0.018 4.102 4.120 0.000 0.000 0.292 11 V C 1.254 177.066 176.094 -0.470 0.000 1.028 11 V CA 0.507 62.450 62.300 -0.595 0.000 1.074 11 V CB 0.673 32.086 31.823 -0.683 0.000 0.958 11 V HN 1.041 nan 8.190 nan 0.000 0.481 12 A N 4.618 127.203 122.820 -0.393 0.000 1.929 12 A HA 0.014 4.334 4.320 0.000 0.000 0.216 12 A C 1.116 178.578 177.584 -0.204 0.000 1.176 12 A CA 1.137 53.018 52.037 -0.260 0.000 0.628 12 A CB -0.142 18.743 19.000 -0.192 0.000 0.816 12 A HN 0.730 nan 8.150 nan 0.000 0.444 13 N N -0.615 117.955 118.700 -0.216 0.000 2.558 13 N HA 0.164 4.904 4.740 0.000 0.000 0.285 13 N C -0.085 175.377 175.510 -0.080 0.000 1.112 13 N CA 0.429 53.411 53.050 -0.112 0.000 0.857 13 N CB 1.402 39.857 38.487 -0.053 0.000 1.376 13 N HN 0.082 nan 8.380 nan 0.000 0.526 14 T N 0.157 114.688 114.554 -0.038 0.000 3.235 14 T HA 0.232 4.582 4.350 0.000 0.000 0.251 14 T C 0.901 175.660 174.700 0.099 0.000 1.060 14 T CA 0.083 62.219 62.100 0.060 0.000 0.949 14 T CB -0.155 68.753 68.868 0.066 0.000 1.020 14 T HN 0.407 nan 8.240 nan 0.000 0.564 15 R N 0.935 121.477 120.500 0.071 0.000 2.334 15 R HA 0.343 4.683 4.340 0.000 0.000 0.216 15 R C 0.498 176.839 176.300 0.068 0.000 0.905 15 R CA -0.063 56.075 56.100 0.063 0.000 1.064 15 R CB 0.426 30.748 30.300 0.037 0.000 1.046 15 R HN 0.509 nan 8.270 nan 0.000 0.508 16 V N -3.276 116.700 119.914 0.102 0.000 3.046 16 V HA 0.826 4.946 4.120 0.000 0.000 0.316 16 V C -0.103 176.046 176.094 0.091 0.000 1.104 16 V CA -1.586 60.767 62.300 0.088 0.000 1.006 16 V CB 1.694 33.572 31.823 0.093 0.000 1.058 16 V HN 0.004 nan 8.190 nan 0.000 0.440 17 A N 2.752 125.576 122.820 0.008 0.000 2.407 17 A HA 0.694 5.014 4.320 0.000 0.000 0.248 17 A C -1.202 176.250 177.584 -0.220 0.000 1.082 17 A CA -0.970 51.020 52.037 -0.078 0.000 0.785 17 A CB 0.095 19.046 19.000 -0.080 0.000 1.020 17 A HN 0.892 nan 8.150 nan 0.000 0.489 18 P HA 0.015 nan 4.420 nan 0.000 0.255 18 P C 0.438 177.599 177.300 -0.232 0.000 1.248 18 P CA 0.754 63.664 63.100 -0.318 0.000 0.807 18 P CB -0.026 31.466 31.700 -0.346 0.000 1.150 19 Y N 2.390 122.702 120.300 0.020 0.000 2.274 19 Y HA -0.201 4.350 4.550 0.002 0.000 0.290 19 Y C 2.408 178.349 175.900 0.068 0.000 1.145 19 Y CA 1.261 59.380 58.100 0.032 0.000 1.203 19 Y CB -1.347 37.112 38.460 -0.000 0.000 0.984 19 Y HN 0.112 nan 8.280 nan 0.000 0.533 20 N N 0.122 118.933 118.700 0.184 0.000 2.381 20 N HA -0.147 4.593 4.740 0.000 0.000 0.182 20 N C 1.272 176.862 175.510 0.133 0.000 1.025 20 N CA 1.418 54.556 53.050 0.146 0.000 0.888 20 N CB -0.920 37.627 38.487 0.100 0.000 0.965 20 N HN 0.363 nan 8.380 nan 0.000 0.438 21 S N -0.767 115.001 115.700 0.113 0.000 2.556 21 S HA 0.269 4.740 4.470 0.000 0.000 0.216 21 S C 0.597 175.289 174.600 0.154 0.000 0.970 21 S CA -0.674 57.597 58.200 0.119 0.000 0.912 21 S CB -0.299 62.953 63.200 0.087 0.000 0.790 21 S HN 0.208 nan 8.310 nan 0.000 0.504 22 I N 2.369 123.055 120.570 0.195 0.000 2.331 22 I HA 0.596 4.767 4.170 0.000 0.000 0.292 22 I C 0.169 176.510 176.117 0.374 0.000 0.998 22 I CA -0.627 60.830 61.300 0.261 0.000 1.267 22 I CB 1.475 39.626 38.000 0.252 0.000 1.386 22 I HN 0.252 nan 8.210 nan 0.000 0.476 23 A N 6.022 129.045 122.820 0.338 0.000 2.350 23 A HA 0.503 4.823 4.320 0.000 0.000 0.324 23 A C -1.223 176.439 177.584 0.130 0.000 1.118 23 A CA -0.474 51.704 52.037 0.234 0.000 0.783 23 A CB 0.931 20.006 19.000 0.125 0.000 1.236 23 A HN 0.602 nan 8.150 nan 0.000 0.457 24 Y N 3.301 123.327 120.300 -0.456 0.000 2.402 24 Y HA 0.514 5.066 4.550 0.002 0.000 0.333 24 Y C -0.051 175.787 175.900 -0.102 0.000 1.076 24 Y CA -0.741 57.024 58.100 -0.558 0.000 1.299 24 Y CB 0.405 38.339 38.460 -0.878 0.000 1.197 24 Y HN 0.615 nan 8.280 nan 0.000 0.517 25 I N 4.376 124.705 120.570 -0.401 0.000 2.498 25 I HA 0.688 4.858 4.170 0.000 0.000 0.290 25 I C -0.871 174.830 176.117 -0.693 0.000 1.032 25 I CA -0.702 60.323 61.300 -0.458 0.000 1.073 25 I CB 2.250 40.083 38.000 -0.279 0.000 1.251 25 I HN 0.608 nan 8.210 nan 0.000 0.426 26 T N 1.871 115.998 114.554 -0.712 0.000 2.885 26 T HA 0.742 5.092 4.350 0.000 0.000 0.285 26 T C -0.680 173.600 174.700 -0.700 0.000 1.019 26 T CA -0.419 61.342 62.100 -0.565 0.000 1.010 26 T CB 1.710 70.406 68.868 -0.286 0.000 1.022 26 T HN 0.528 nan 8.240 nan 0.000 0.466 27 F N -0.443 119.507 119.950 0.001 0.000 2.782 27 F HA 0.704 5.231 4.527 0.000 0.000 0.366 27 F C 1.869 177.701 175.800 0.052 0.000 1.171 27 F CA -1.042 56.988 58.000 0.051 0.000 1.064 27 F CB 0.300 39.336 39.000 0.059 0.000 1.449 27 F HN 0.708 nan 8.300 nan 0.000 0.520 28 G N -0.490 108.480 108.800 0.284 0.000 2.422 28 G HA2 0.171 4.131 3.960 0.000 0.000 0.218 28 G HA3 0.171 4.131 3.960 0.000 0.000 0.218 28 G C 1.125 176.106 174.900 0.136 0.000 1.140 28 G CA 0.831 46.030 45.100 0.165 0.000 0.775 28 G HN 0.866 nan 8.290 nan 0.000 0.545 29 G N -0.840 108.051 108.800 0.152 0.000 3.829 29 G HA2 0.479 4.440 3.960 0.000 0.000 0.279 29 G HA3 0.479 4.440 3.960 0.000 0.000 0.279 29 G C 0.000 174.979 174.900 0.131 0.000 1.008 29 G CA 0.883 46.052 45.100 0.114 0.000 0.840 29 G HN 0.924 nan 8.290 nan 0.000 0.474 30 S N -0.800 115.015 115.700 0.192 0.000 2.615 30 S HA 0.782 5.252 4.470 0.000 0.000 0.268 30 S C -0.821 173.953 174.600 0.290 0.000 1.146 30 S CA -0.052 58.276 58.200 0.214 0.000 0.818 30 S CB 1.641 64.945 63.200 0.173 0.000 1.111 30 S HN 1.002 nan 8.310 nan 0.000 0.465 31 S N -0.717 115.144 115.700 0.268 0.000 2.627 31 S HA 0.946 5.416 4.470 0.000 0.000 0.283 31 S C -0.556 174.214 174.600 0.284 0.000 1.127 31 S CA -0.715 57.613 58.200 0.212 0.000 0.863 31 S CB 1.156 64.439 63.200 0.139 0.000 1.121 31 S HN 1.179 nan 8.310 nan 0.000 0.479 32 c N 0.064 118.811 118.600 0.246 0.000 3.311 32 c HA 0.860 5.430 4.570 0.000 0.000 0.366 32 c C -0.159 174.093 174.090 0.269 0.000 1.694 32 c CA -0.481 56.015 56.329 0.279 0.000 1.244 32 c CB 1.512 44.197 42.510 0.292 0.000 2.038 32 c HN 1.010 nan 8.230 nan 0.000 0.436 33 T N 0.350 115.079 114.554 0.292 0.000 2.888 33 T HA 0.737 5.087 4.350 0.000 0.000 0.284 33 T C -0.071 174.772 174.700 0.238 0.000 1.017 33 T CA -0.154 62.142 62.100 0.327 0.000 1.022 33 T CB 1.594 70.689 68.868 0.377 0.000 1.013 33 T HN 1.076 nan 8.240 nan 0.000 0.465 34 G N 0.528 109.461 108.800 0.223 0.000 2.672 34 G HA2 0.651 4.611 3.960 0.000 0.000 0.292 34 G HA3 0.651 4.611 3.960 0.000 0.000 0.292 34 G C -1.329 173.683 174.900 0.187 0.000 1.375 34 G CA -0.632 44.577 45.100 0.181 0.000 0.890 34 G HN 0.650 nan 8.290 nan 0.000 0.476 35 T N 0.942 115.594 114.554 0.164 0.000 2.881 35 T HA 0.433 4.783 4.350 0.000 0.000 0.290 35 T C 0.038 174.820 174.700 0.137 0.000 1.000 35 T CA -0.372 61.821 62.100 0.154 0.000 0.978 35 T CB 1.468 70.423 68.868 0.146 0.000 0.997 35 T HN 0.392 nan 8.240 nan 0.000 0.443 36 L N 3.935 125.241 121.223 0.138 0.000 2.462 36 L HA 0.289 4.630 4.340 0.000 0.000 0.272 36 L C 1.243 178.207 176.870 0.157 0.000 1.166 36 L CA 0.192 55.114 54.840 0.137 0.000 0.880 36 L CB 0.269 42.431 42.059 0.173 0.000 1.142 36 L HN 0.746 nan 8.230 nan 0.000 0.473 37 I N 0.057 120.676 120.570 0.082 0.000 4.240 37 I HA 0.644 4.814 4.170 0.000 0.000 0.331 37 I C 0.327 176.357 176.117 -0.144 0.000 1.381 37 I CA -0.193 61.142 61.300 0.058 0.000 1.136 37 I CB 0.549 38.582 38.000 0.054 0.000 1.137 37 I HN 0.505 nan 8.210 nan 0.000 0.411 38 A N 0.883 123.472 122.820 -0.386 0.000 2.540 38 A HA 0.626 4.947 4.320 0.000 0.000 0.291 38 A C -2.496 174.619 177.584 -0.782 0.000 1.083 38 A CA -0.774 50.773 52.037 -0.817 0.000 0.650 38 A CB 0.104 18.860 19.000 -0.406 0.000 1.292 38 A HN -0.137 nan 8.150 nan 0.000 0.435 39 P HA -0.099 nan 4.420 nan 0.000 0.218 39 P C 0.425 177.662 177.300 -0.105 0.000 1.148 39 P CA 2.094 65.055 63.100 -0.231 0.000 0.822 39 P CB 0.061 31.690 31.700 -0.119 0.000 0.784 40 N N -2.659 115.967 118.700 -0.124 0.000 2.451 40 N HA 0.078 4.818 4.740 0.000 0.000 0.271 40 N C -0.527 174.961 175.510 -0.037 0.000 1.410 40 N CA -0.171 52.844 53.050 -0.058 0.000 0.884 40 N CB 0.305 38.764 38.487 -0.048 0.000 1.332 40 N HN -0.113 nan 8.380 nan 0.000 0.498 41 K N 0.936 121.305 120.400 -0.052 0.000 2.482 41 K HA 0.446 4.766 4.320 0.000 0.000 0.251 41 K C -0.951 175.666 176.600 0.028 0.000 0.936 41 K CA -0.389 55.895 56.287 -0.005 0.000 0.791 41 K CB 2.515 34.982 32.500 -0.054 0.000 1.213 41 K HN 0.032 nan 8.250 nan 0.000 0.428 42 I N 3.258 123.878 120.570 0.082 0.000 2.474 42 I HA 0.307 4.477 4.170 0.000 0.000 0.294 42 I C -0.388 175.810 176.117 0.135 0.000 1.005 42 I CA -1.092 60.270 61.300 0.103 0.000 1.113 42 I CB 1.752 39.813 38.000 0.101 0.000 1.289 42 I HN 0.427 nan 8.210 nan 0.000 0.436 43 L N 6.331 127.637 121.223 0.138 0.000 2.289 43 L HA 0.635 4.975 4.340 0.000 0.000 0.285 43 L C -0.032 176.937 176.870 0.166 0.000 1.049 43 L CA 0.789 55.726 54.840 0.160 0.000 0.804 43 L CB 1.466 43.625 42.059 0.167 0.000 1.195 43 L HN 0.780 nan 8.230 nan 0.000 0.428 44 T N 2.728 117.377 114.554 0.158 0.000 2.626 44 T HA 0.442 4.792 4.350 0.000 0.000 0.299 44 T C -0.761 173.977 174.700 0.064 0.000 1.181 44 T CA -0.711 61.462 62.100 0.123 0.000 1.053 44 T CB 0.854 69.795 68.868 0.122 0.000 1.566 44 T HN 0.736 nan 8.240 nan 0.000 0.486 45 N N -0.299 118.358 118.700 -0.071 0.000 2.513 45 N HA 0.389 5.130 4.740 0.000 0.000 0.274 45 N C 1.370 176.657 175.510 -0.373 0.000 1.189 45 N CA -0.043 52.864 53.050 -0.239 0.000 0.975 45 N CB 0.969 39.121 38.487 -0.558 0.000 1.157 45 N HN 0.715 nan 8.380 nan 0.000 0.465 46 G N 0.696 109.179 108.800 -0.528 0.000 2.440 46 G HA2 -0.329 3.631 3.960 0.000 0.000 0.218 46 G HA3 -0.329 3.631 3.960 0.000 0.000 0.218 46 G C 1.106 175.668 174.900 -0.563 0.000 1.154 46 G CA 0.856 45.501 45.100 -0.757 0.000 0.767 46 G HN 0.884 nan 8.290 nan 0.000 0.552 47 H N -0.815 117.986 119.070 -0.448 0.000 2.545 47 H HA 0.017 4.573 4.556 0.000 0.000 0.282 47 H C 2.058 177.273 175.328 -0.187 0.000 1.020 47 H CA 1.045 57.011 56.048 -0.137 0.000 1.243 47 H CB -0.701 29.049 29.762 -0.020 0.000 1.377 47 H HN 0.318 nan 8.280 nan 0.000 0.581 48 c N 1.287 119.608 118.600 -0.465 0.000 2.446 48 c HA -0.022 4.548 4.570 0.000 0.000 0.279 48 c C 2.860 176.465 174.090 -0.808 0.000 1.366 48 c CA 0.786 56.830 56.329 -0.475 0.000 1.763 48 c CB -0.501 41.828 42.510 -0.302 0.000 1.929 48 c HN 0.718 nan 8.230 nan 0.000 0.509 49 V N -4.201 115.350 119.914 -0.604 0.000 3.621 49 V HA 0.339 4.459 4.120 0.000 0.000 0.263 49 V C 0.115 176.026 176.094 -0.306 0.000 1.272 49 V CA 0.229 62.098 62.300 -0.718 0.000 1.080 49 V CB -0.487 30.808 31.823 -0.881 0.000 0.816 49 V HN 0.436 nan 8.190 nan 0.000 0.451 50 Y N 1.506 121.620 120.300 -0.310 0.000 2.433 50 Y HA 0.639 5.189 4.550 0.000 0.000 0.337 50 Y C -0.987 174.844 175.900 -0.115 0.000 1.026 50 Y CA -1.281 56.656 58.100 -0.272 0.000 1.037 50 Y CB 1.643 39.917 38.460 -0.310 0.000 1.245 50 Y HN 0.122 nan 8.280 nan 0.000 0.443 51 N N 3.255 121.515 118.700 -0.733 0.000 2.469 51 N HA 0.127 4.867 4.740 0.000 0.000 0.253 51 N C 0.637 175.741 175.510 -0.676 0.000 0.970 51 N CA 0.424 53.187 53.050 -0.480 0.000 0.940 51 N CB 1.683 39.968 38.487 -0.337 0.000 1.128 51 N HN 0.907 nan 8.380 nan 0.000 0.503 52 T N 0.780 115.116 114.554 -0.363 0.000 2.867 52 T HA -0.044 4.307 4.350 0.000 0.000 0.268 52 T C 1.731 176.300 174.700 -0.218 0.000 1.057 52 T CA 1.001 62.939 62.100 -0.270 0.000 1.136 52 T CB -0.060 68.689 68.868 -0.199 0.000 0.874 52 T HN 0.385 nan 8.240 nan 0.000 0.466 53 A N 2.341 125.047 122.820 -0.190 0.000 1.873 53 A HA 0.004 4.325 4.320 0.000 0.000 0.215 53 A C 2.627 180.124 177.584 -0.145 0.000 1.186 53 A CA 1.968 53.921 52.037 -0.141 0.000 0.616 53 A CB -0.862 18.069 19.000 -0.115 0.000 0.823 53 A HN 0.725 nan 8.150 nan 0.000 0.442 54 S N -1.914 113.673 115.700 -0.188 0.000 2.535 54 S HA 0.177 4.647 4.470 0.000 0.000 0.214 54 S C 0.680 175.164 174.600 -0.194 0.000 0.980 54 S CA 0.264 58.367 58.200 -0.162 0.000 0.907 54 S CB -0.172 62.942 63.200 -0.143 0.000 0.790 54 S HN 0.496 nan 8.310 nan 0.000 0.510 55 R N 0.490 120.806 120.500 -0.307 0.000 3.333 55 R HA -0.123 4.218 4.340 0.000 0.000 0.256 55 R C -0.532 175.597 176.300 -0.286 0.000 1.010 55 R CA 0.800 56.720 56.100 -0.300 0.000 0.680 55 R CB -2.578 27.684 30.300 -0.063 0.000 1.102 55 R HN 0.462 nan 8.270 nan 0.000 0.440 56 S N -0.104 115.283 115.700 -0.522 0.000 2.557 56 S HA 0.560 5.030 4.470 0.000 0.000 0.291 56 S C -0.578 173.839 174.600 -0.304 0.000 1.116 56 S CA -0.807 57.253 58.200 -0.233 0.000 0.992 56 S CB 0.904 64.025 63.200 -0.131 0.000 1.028 56 S HN 0.244 nan 8.310 nan 0.000 0.484 57 Y N 2.182 122.538 120.300 0.093 0.000 2.379 57 Y HA 0.280 4.831 4.550 0.000 0.000 0.337 57 Y C 1.485 177.446 175.900 0.100 0.000 1.238 57 Y CA 0.283 58.495 58.100 0.186 0.000 1.405 57 Y CB 0.682 39.350 38.460 0.346 0.000 1.310 57 Y HN 0.567 nan 8.280 nan 0.000 0.569 58 S N 1.110 116.937 115.700 0.213 0.000 2.585 58 S HA 0.420 4.891 4.470 0.000 0.000 0.273 58 S C -0.009 174.822 174.600 0.385 0.000 1.339 58 S CA -0.713 57.572 58.200 0.141 0.000 1.028 58 S CB 0.511 63.573 63.200 -0.231 0.000 0.906 58 S HN 0.763 nan 8.310 nan 0.000 0.528 59 A N 2.538 125.537 122.820 0.298 0.000 2.462 59 A HA 0.254 4.574 4.320 0.000 0.000 0.243 59 A C 0.217 178.040 177.584 0.397 0.000 1.076 59 A CA -0.202 52.002 52.037 0.277 0.000 0.773 59 A CB 0.005 19.115 19.000 0.184 0.000 1.010 59 A HN 0.753 nan 8.150 nan 0.000 0.493 60 K N 1.294 121.842 120.400 0.246 0.000 2.350 60 K HA 0.413 4.733 4.320 0.000 0.000 0.279 60 K C 0.812 177.469 176.600 0.094 0.000 1.027 60 K CA 0.498 56.899 56.287 0.190 0.000 0.969 60 K CB 1.103 33.566 32.500 -0.062 0.000 0.954 60 K HN 0.822 nan 8.250 nan 0.000 0.474 61 G N 0.872 109.679 108.800 0.012 0.000 3.356 61 G HA2 0.378 4.338 3.960 0.000 0.000 0.178 61 G HA3 0.378 4.338 3.960 0.000 0.000 0.178 61 G C -0.849 173.952 174.900 -0.166 0.000 1.130 61 G CA -0.321 44.724 45.100 -0.091 0.000 0.800 61 G HN 0.501 nan 8.290 nan 0.000 0.669 62 S N -1.742 113.809 115.700 -0.249 0.000 2.634 62 S HA 0.711 5.181 4.470 0.000 0.000 0.296 62 S C -1.201 173.106 174.600 -0.488 0.000 1.104 62 S CA -0.395 57.588 58.200 -0.363 0.000 0.920 62 S CB 2.141 65.100 63.200 -0.402 0.000 1.111 62 S HN 0.491 nan 8.310 nan 0.000 0.493 63 V N 2.200 121.753 119.914 -0.602 0.000 2.531 63 V HA 0.442 4.562 4.120 0.000 0.000 0.301 63 V C -1.849 173.925 176.094 -0.533 0.000 1.034 63 V CA -0.553 61.494 62.300 -0.422 0.000 0.865 63 V CB 1.120 32.814 31.823 -0.214 0.000 0.995 63 V HN 0.910 nan 8.190 nan 0.000 0.424 64 Y N 5.546 125.818 120.300 -0.046 0.000 2.749 64 Y HA 0.425 4.976 4.550 0.001 0.000 0.343 64 Y C -2.464 173.455 175.900 0.031 0.000 1.015 64 Y CA -2.805 55.299 58.100 0.007 0.000 1.270 64 Y CB 1.523 40.011 38.460 0.046 0.000 1.097 64 Y HN 0.461 nan 8.280 nan 0.000 0.571 65 P HA 0.132 nan 4.420 nan 0.000 0.271 65 P C 0.874 178.295 177.300 0.201 0.000 1.226 65 P CA 0.561 63.762 63.100 0.168 0.000 0.765 65 P CB 1.034 32.809 31.700 0.125 0.000 0.835 66 G N 2.979 111.941 108.800 0.269 0.000 2.225 66 G HA2 -0.334 3.626 3.960 0.000 0.000 0.267 66 G HA3 -0.334 3.626 3.960 0.000 0.000 0.267 66 G C 0.180 175.224 174.900 0.241 0.000 1.024 66 G CA 0.111 45.371 45.100 0.267 0.000 0.784 66 G HN 0.613 nan 8.290 nan 0.000 0.507 67 M N -0.115 119.640 119.600 0.259 0.000 2.251 67 M HA 0.360 4.840 4.480 0.000 0.000 0.343 67 M C 0.089 176.511 176.300 0.203 0.000 1.245 67 M CA 0.552 55.950 55.300 0.163 0.000 1.061 67 M CB 0.252 32.864 32.600 0.019 0.000 1.723 67 M HN 0.250 nan 8.290 nan 0.000 0.449 68 N N 2.231 120.981 118.700 0.084 0.000 2.331 68 N HA 0.274 5.014 4.740 0.000 0.000 0.280 68 N C -1.597 173.909 175.510 -0.007 0.000 1.155 68 N CA -0.115 52.956 53.050 0.034 0.000 0.822 68 N CB 1.463 39.937 38.487 -0.022 0.000 1.619 68 N HN 0.749 nan 8.380 nan 0.000 0.476 69 D N 1.166 121.553 120.400 -0.021 0.000 2.701 69 D HA -0.171 4.470 4.640 0.000 0.000 0.235 69 D C -0.592 175.687 176.300 -0.034 0.000 1.155 69 D CA 1.398 55.383 54.000 -0.025 0.000 0.649 69 D CB -1.169 39.612 40.800 -0.032 0.000 1.050 69 D HN 0.615 nan 8.370 nan 0.000 0.425 70 S N -2.268 113.398 115.700 -0.057 0.000 3.445 70 S HA -0.224 4.246 4.470 0.000 0.000 0.319 70 S C 0.405 174.953 174.600 -0.087 0.000 1.209 70 S CA 1.533 59.672 58.200 -0.101 0.000 0.934 70 S CB -0.793 62.356 63.200 -0.085 0.000 0.999 70 S HN 0.496 nan 8.310 nan 0.000 0.582 71 T N 1.634 116.158 114.554 -0.051 0.000 2.779 71 T HA 0.614 4.964 4.350 0.000 0.000 0.280 71 T C 0.310 175.012 174.700 0.003 0.000 0.987 71 T CA 0.129 62.215 62.100 -0.024 0.000 0.966 71 T CB 1.687 70.550 68.868 -0.008 0.000 0.933 71 T HN 0.390 nan 8.240 nan 0.000 0.442 72 A N 3.718 126.555 122.820 0.029 0.000 3.026 72 A HA 0.329 4.650 4.320 0.000 0.000 0.272 72 A C 1.642 179.282 177.584 0.093 0.000 1.782 72 A CA -0.354 51.747 52.037 0.108 0.000 1.451 72 A CB -0.861 18.263 19.000 0.205 0.000 1.081 72 A HN 0.775 nan 8.150 nan 0.000 0.611 73 V N 1.270 121.229 119.914 0.076 0.000 2.568 73 V HA -0.179 3.942 4.120 0.000 0.000 0.253 73 V C 1.336 177.470 176.094 0.066 0.000 1.072 73 V CA 2.048 64.384 62.300 0.059 0.000 1.084 73 V CB -0.393 31.460 31.823 0.051 0.000 0.676 73 V HN 0.820 nan 8.190 nan 0.000 0.469 74 N N -0.468 118.284 118.700 0.086 0.000 2.275 74 N HA 0.321 5.061 4.740 0.000 0.000 0.236 74 N C 0.705 176.261 175.510 0.077 0.000 1.154 74 N CA 0.867 53.964 53.050 0.078 0.000 0.866 74 N CB 1.245 39.784 38.487 0.086 0.000 1.093 74 N HN 0.489 nan 8.380 nan 0.000 0.515 75 G N 1.229 110.081 108.800 0.088 0.000 2.632 75 G HA2 -0.199 3.761 3.960 0.000 0.000 0.224 75 G HA3 -0.199 3.761 3.960 0.000 0.000 0.224 75 G C -0.577 174.375 174.900 0.087 0.000 1.341 75 G CA -0.131 45.016 45.100 0.079 0.000 0.880 75 G HN 0.617 nan 8.290 nan 0.000 0.566 76 S N -1.410 114.300 115.700 0.016 0.000 2.596 76 S HA 1.033 5.503 4.470 0.000 0.000 0.270 76 S C -0.333 174.184 174.600 -0.140 0.000 1.155 76 S CA 0.490 58.618 58.200 -0.119 0.000 0.827 76 S CB 1.570 64.666 63.200 -0.173 0.000 1.130 76 S HN 2.711 nan 8.310 nan 0.000 0.467 77 A N 1.197 123.882 122.820 -0.226 0.000 2.566 77 A HA 0.849 5.169 4.320 0.000 0.000 0.292 77 A C -1.317 176.142 177.584 -0.207 0.000 1.112 77 A CA -0.972 50.968 52.037 -0.161 0.000 0.707 77 A CB 1.152 20.090 19.000 -0.104 0.000 1.302 77 A HN 0.751 nan 8.150 nan 0.000 0.409 78 N N 0.555 119.170 118.700 -0.142 0.000 2.456 78 N HA 0.510 5.250 4.740 0.000 0.000 0.296 78 N C -0.663 174.782 175.510 -0.109 0.000 1.102 78 N CA -0.266 52.704 53.050 -0.134 0.000 0.924 78 N CB 1.279 39.707 38.487 -0.098 0.000 1.186 78 N HN 0.671 nan 8.380 nan 0.000 0.492 79 M N 0.658 120.195 119.600 -0.105 0.000 2.217 79 M HA 0.112 4.593 4.480 0.000 0.000 0.354 79 M C 1.261 177.483 176.300 -0.130 0.000 1.225 79 M CA 0.085 55.340 55.300 -0.075 0.000 1.137 79 M CB 0.701 33.300 32.600 -0.001 0.000 1.576 79 M HN 0.671 nan 8.290 nan 0.000 0.461 80 T N -1.887 112.577 114.554 -0.150 0.000 2.989 80 T HA 0.282 4.632 4.350 0.000 0.000 0.250 80 T C 0.173 174.690 174.700 -0.305 0.000 0.981 80 T CA -0.117 61.867 62.100 -0.194 0.000 0.980 80 T CB 0.477 69.273 68.868 -0.120 0.000 1.133 80 T HN 0.613 nan 8.240 nan 0.000 0.489 81 E N -0.292 119.709 120.200 -0.331 0.000 2.366 81 E HA 0.631 4.981 4.350 0.000 0.000 0.278 81 E C -1.967 174.353 176.600 -0.468 0.000 0.923 81 E CA -0.818 55.295 56.400 -0.479 0.000 0.761 81 E CB 1.887 31.350 29.700 -0.395 0.000 1.231 81 E HN 0.365 nan 8.360 nan 0.000 0.443 82 F N 2.524 122.196 119.950 -0.463 0.000 2.480 82 F HA 0.534 5.061 4.527 0.000 0.000 0.329 82 F C -0.582 174.880 175.800 -0.562 0.000 1.091 82 F CA -1.020 56.770 58.000 -0.349 0.000 0.972 82 F CB 1.306 40.263 39.000 -0.072 0.000 1.150 82 F HN 0.373 nan 8.300 nan 0.000 0.467 83 Y N 1.697 122.222 120.300 0.374 0.000 2.326 83 Y HA 0.600 5.151 4.550 0.000 0.000 0.329 83 Y C -0.702 175.498 175.900 0.499 0.000 0.973 83 Y CA -1.147 57.191 58.100 0.397 0.000 1.162 83 Y CB 1.654 40.298 38.460 0.308 0.000 1.147 83 Y HN 0.169 nan 8.280 nan 0.000 0.456 84 V N 4.680 124.893 119.914 0.499 0.000 2.588 84 V HA 0.490 4.610 4.120 0.000 0.000 0.304 84 V C -2.377 173.693 176.094 -0.040 0.000 1.042 84 V CA -2.458 59.933 62.300 0.150 0.000 0.877 84 V CB 2.131 33.996 31.823 0.071 0.000 0.996 84 V HN 0.523 nan 8.190 nan 0.000 0.425 85 P HA 0.116 nan 4.420 nan 0.000 0.268 85 P C 0.978 178.087 177.300 -0.318 0.000 1.204 85 P CA 0.028 62.786 63.100 -0.570 0.000 0.768 85 P CB 0.760 31.943 31.700 -0.861 0.000 0.842 86 S N 2.047 117.607 115.700 -0.233 0.000 2.400 86 S HA -0.164 4.306 4.470 0.000 0.000 0.232 86 S C 2.190 176.559 174.600 -0.385 0.000 1.025 86 S CA 1.326 59.381 58.200 -0.242 0.000 0.993 86 S CB -1.699 61.400 63.200 -0.170 0.000 0.808 86 S HN 0.575 nan 8.310 nan 0.000 0.478 87 G N 0.280 108.713 108.800 -0.611 0.000 2.469 87 G HA2 -0.259 3.701 3.960 0.000 0.000 0.220 87 G HA3 -0.259 3.701 3.960 0.000 0.000 0.220 87 G C 1.248 175.667 174.900 -0.803 0.000 1.136 87 G CA 1.026 45.425 45.100 -1.168 0.000 0.759 87 G HN 0.624 nan 8.290 nan 0.000 0.562 88 Y N 0.839 120.787 120.300 -0.587 0.000 2.184 88 Y HA 0.033 4.583 4.550 0.000 0.000 0.290 88 Y C 2.665 178.418 175.900 -0.246 0.000 1.129 88 Y CA 1.179 59.095 58.100 -0.306 0.000 1.144 88 Y CB -0.038 38.240 38.460 -0.303 0.000 0.995 88 Y HN 0.156 nan 8.280 nan 0.000 0.513 89 I N 0.501 120.842 120.570 -0.381 0.000 2.264 89 I HA -0.356 3.815 4.170 0.000 0.000 0.248 89 I C 1.508 177.441 176.117 -0.307 0.000 1.111 89 I CA 1.449 62.479 61.300 -0.449 0.000 1.382 89 I CB -0.384 37.324 38.000 -0.486 0.000 1.060 89 I HN 0.311 nan 8.210 nan 0.000 0.418 90 N N -0.455 118.068 118.700 -0.296 0.000 2.424 90 N HA -0.045 4.695 4.740 0.000 0.000 0.178 90 N C 1.654 177.047 175.510 -0.196 0.000 1.060 90 N CA 1.632 54.552 53.050 -0.216 0.000 0.901 90 N CB 0.117 38.481 38.487 -0.204 0.000 0.979 90 N HN 0.488 nan 8.380 nan 0.000 0.451 91 T N -5.473 108.935 114.554 -0.245 0.000 3.010 91 T HA 0.275 4.625 4.350 0.000 0.000 0.253 91 T C 1.342 175.924 174.700 -0.195 0.000 0.939 91 T CA 0.675 62.680 62.100 -0.158 0.000 0.910 91 T CB 0.441 69.281 68.868 -0.046 0.000 1.226 91 T HN 0.104 nan 8.240 nan 0.000 0.508 92 G N 2.024 110.573 108.800 -0.419 0.000 2.168 92 G HA2 -0.030 3.930 3.960 0.000 0.000 0.257 92 G HA3 -0.030 3.930 3.960 0.000 0.000 0.257 92 G C 0.331 175.169 174.900 -0.103 0.000 0.997 92 G CA 0.186 44.960 45.100 -0.543 0.000 0.708 92 G HN 1.317 nan 8.290 nan 0.000 0.520 93 A N -0.120 122.746 122.820 0.077 0.000 2.371 93 A HA 0.782 5.103 4.320 0.000 0.000 0.257 93 A C 1.637 179.384 177.584 0.272 0.000 1.089 93 A CA 1.039 53.187 52.037 0.186 0.000 0.794 93 A CB 0.582 19.704 19.000 0.204 0.000 1.029 93 A HN 0.835 nan 8.150 nan 0.000 0.488 94 S N 0.263 116.084 115.700 0.203 0.000 2.387 94 S HA -0.248 4.223 4.470 0.000 0.000 0.230 94 S C 2.067 176.756 174.600 0.149 0.000 1.035 94 S CA 2.024 60.347 58.200 0.206 0.000 1.014 94 S CB -0.372 62.981 63.200 0.255 0.000 0.836 94 S HN 0.887 nan 8.310 nan 0.000 0.466 95 Q N -0.474 119.348 119.800 0.037 0.000 2.439 95 Q HA -0.092 4.248 4.340 0.000 0.000 0.211 95 Q C 0.560 176.469 176.000 -0.152 0.000 0.978 95 Q CA 1.362 57.105 55.803 -0.100 0.000 0.897 95 Q CB -0.379 28.189 28.738 -0.283 0.000 0.956 95 Q HN 0.692 nan 8.270 nan 0.000 0.483 96 Y N -0.125 120.212 120.300 0.061 0.000 2.584 96 Y HA 0.232 4.782 4.550 0.000 0.000 0.254 96 Y C 0.025 175.536 175.900 -0.649 0.000 1.177 96 Y CA -0.813 57.095 58.100 -0.321 0.000 1.216 96 Y CB 0.755 39.106 38.460 -0.182 0.000 1.172 96 Y HN 0.074 nan 8.280 nan 0.000 0.529 97 D N 1.843 122.159 120.400 -0.140 0.000 2.688 97 D HA 0.125 4.766 4.640 0.000 0.000 0.228 97 D C -0.919 175.282 176.300 -0.165 0.000 1.116 97 D CA 0.099 53.912 54.000 -0.311 0.000 1.023 97 D CB -0.873 39.922 40.800 -0.008 0.000 1.100 97 D HN 0.212 nan 8.370 nan 0.000 0.487 98 F N -0.699 119.116 119.950 -0.224 0.000 2.645 98 F HA 0.858 5.385 4.527 0.000 0.000 0.310 98 F C -1.024 174.654 175.800 -0.204 0.000 1.102 98 F CA -1.498 56.409 58.000 -0.154 0.000 0.952 98 F CB 0.979 39.937 39.000 -0.071 0.000 1.326 98 F HN 0.003 nan 8.300 nan 0.000 0.456 99 A N 0.890 123.794 122.820 0.140 0.000 2.608 99 A HA 0.788 5.108 4.320 0.000 0.000 0.292 99 A C -2.228 175.535 177.584 0.300 0.000 1.066 99 A CA -0.857 51.292 52.037 0.187 0.000 0.676 99 A CB 1.563 20.568 19.000 0.008 0.000 1.277 99 A HN 0.979 nan 8.150 nan 0.000 0.413 100 V N 1.341 121.505 119.914 0.417 0.000 2.680 100 V HA 0.580 4.701 4.120 0.000 0.000 0.309 100 V C -0.599 175.743 176.094 0.414 0.000 1.052 100 V CA -0.323 62.196 62.300 0.366 0.000 0.908 100 V CB 1.690 33.704 31.823 0.318 0.000 1.001 100 V HN 0.693 nan 8.190 nan 0.000 0.431 101 I N 3.523 124.287 120.570 0.323 0.000 2.406 101 I HA 0.470 4.640 4.170 0.000 0.000 0.290 101 I C -0.076 176.181 176.117 0.235 0.000 0.999 101 I CA -0.649 60.843 61.300 0.320 0.000 1.124 101 I CB 1.800 39.989 38.000 0.315 0.000 1.289 101 I HN 0.530 nan 8.210 nan 0.000 0.441 102 K N 4.501 125.021 120.400 0.201 0.000 2.174 102 K HA 0.444 4.764 4.320 0.000 0.000 0.275 102 K C -0.195 176.427 176.600 0.037 0.000 1.015 102 K CA -0.319 56.046 56.287 0.129 0.000 0.933 102 K CB 1.103 33.696 32.500 0.155 0.000 1.025 102 K HN 0.766 nan 8.250 nan 0.000 0.463 103 T N -0.470 114.090 114.554 0.010 0.000 2.952 103 T HA 0.144 4.494 4.350 0.000 0.000 0.286 103 T C 0.805 175.485 174.700 -0.035 0.000 1.024 103 T CA -0.722 61.363 62.100 -0.025 0.000 1.029 103 T CB 1.285 70.134 68.868 -0.031 0.000 1.094 103 T HN 0.676 nan 8.240 nan 0.000 0.515 104 D N 0.238 120.608 120.400 -0.049 0.000 2.234 104 D HA -0.001 4.639 4.640 0.000 0.000 0.205 104 D C 1.012 177.291 176.300 -0.036 0.000 0.962 104 D CA 0.820 54.793 54.000 -0.045 0.000 0.855 104 D CB -0.606 40.163 40.800 -0.052 0.000 0.951 104 D HN 0.757 nan 8.370 nan 0.000 0.500 105 T N -2.840 111.694 114.554 -0.033 0.000 2.926 105 T HA 0.381 4.732 4.350 0.000 0.000 0.289 105 T C 0.030 174.720 174.700 -0.016 0.000 1.054 105 T CA -1.043 61.043 62.100 -0.023 0.000 1.015 105 T CB 1.308 70.164 68.868 -0.020 0.000 1.167 105 T HN -0.189 nan 8.240 nan 0.000 0.526 106 N N 1.177 119.873 118.700 -0.007 0.000 3.250 106 N HA 0.193 4.933 4.740 0.000 0.000 0.307 106 N C 1.000 176.527 175.510 0.029 0.000 1.355 106 N CA -0.121 52.931 53.050 0.003 0.000 1.192 106 N CB 0.010 38.500 38.487 0.005 0.000 1.478 106 N HN 0.629 nan 8.380 nan 0.000 0.543 107 I N 0.027 120.612 120.570 0.025 0.000 2.454 107 I HA -0.162 4.008 4.170 0.000 0.000 0.254 107 I C 1.949 178.118 176.117 0.087 0.000 1.156 107 I CA 0.957 62.282 61.300 0.042 0.000 1.433 107 I CB 0.140 38.152 38.000 0.021 0.000 1.082 107 I HN 0.267 nan 8.210 nan 0.000 0.432 108 G N 0.422 109.295 108.800 0.123 0.000 2.470 108 G HA2 -0.254 3.706 3.960 0.000 0.000 0.220 108 G HA3 -0.254 3.706 3.960 0.000 0.000 0.220 108 G C 1.349 176.453 174.900 0.341 0.000 1.121 108 G CA 0.514 45.779 45.100 0.277 0.000 0.766 108 G HN 0.364 nan 8.290 nan 0.000 0.553 109 N N 0.449 119.284 118.700 0.226 0.000 2.244 109 N HA -0.071 4.670 4.740 0.000 0.000 0.183 109 N C 2.280 177.838 175.510 0.081 0.000 1.016 109 N CA 1.538 54.692 53.050 0.173 0.000 0.866 109 N CB -0.265 38.290 38.487 0.113 0.000 0.980 109 N HN 0.278 nan 8.380 nan 0.000 0.430 110 T N 0.067 114.663 114.554 0.070 0.000 2.852 110 T HA -0.023 4.327 4.350 0.000 0.000 0.256 110 T C 2.086 176.805 174.700 0.032 0.000 1.038 110 T CA 1.245 63.370 62.100 0.041 0.000 1.141 110 T CB -0.244 68.648 68.868 0.040 0.000 0.869 110 T HN 0.203 nan 8.240 nan 0.000 0.439 111 V N -1.135 118.809 119.914 0.050 0.000 3.174 111 V HA 0.607 4.727 4.120 0.000 0.000 0.254 111 V C 1.083 177.181 176.094 0.006 0.000 1.120 111 V CA 0.379 62.703 62.300 0.041 0.000 1.114 111 V CB -1.095 30.770 31.823 0.070 0.000 0.756 111 V HN 0.703 nan 8.190 nan 0.000 0.467 112 G N 0.152 108.941 108.800 -0.018 0.000 2.661 112 G HA2 0.019 3.979 3.960 0.000 0.000 0.685 112 G HA3 0.019 3.979 3.960 0.000 0.000 0.685 112 G C -0.931 173.946 174.900 -0.038 0.000 1.298 112 G CA -0.272 44.711 45.100 -0.194 0.000 0.855 112 G HN 1.532 nan 8.290 nan 0.000 0.560 113 Y N -2.249 118.059 120.300 0.012 0.000 2.655 113 Y HA 0.891 5.441 4.550 0.000 0.000 0.336 113 Y C 0.050 175.956 175.900 0.010 0.000 1.154 113 Y CA -1.653 56.458 58.100 0.017 0.000 1.055 113 Y CB 0.936 39.407 38.460 0.018 0.000 1.295 113 Y HN 0.648 nan 8.280 nan 0.000 0.465 114 R N 1.143 121.764 120.500 0.201 0.000 2.474 114 R HA 0.554 4.894 4.340 0.000 0.000 0.295 114 R C -0.540 175.842 176.300 0.137 0.000 0.980 114 R CA -0.677 55.489 56.100 0.110 0.000 0.934 114 R CB 1.905 32.250 30.300 0.074 0.000 1.101 114 R HN 0.970 nan 8.270 nan 0.000 0.469 115 S N 1.788 117.541 115.700 0.087 0.000 2.610 115 S HA 0.522 4.992 4.470 0.000 0.000 0.273 115 S C 0.456 175.094 174.600 0.063 0.000 1.274 115 S CA -0.730 57.519 58.200 0.081 0.000 1.023 115 S CB 0.860 64.093 63.200 0.055 0.000 0.962 115 S HN 0.462 nan 8.310 nan 0.000 0.523 116 I N 1.448 122.058 120.570 0.067 0.000 2.412 116 I HA 0.458 4.628 4.170 0.000 0.000 0.296 116 I C 0.357 176.494 176.117 0.033 0.000 0.987 116 I CA -0.606 60.733 61.300 0.065 0.000 1.180 116 I CB 1.617 39.691 38.000 0.123 0.000 1.340 116 I HN 0.670 nan 8.210 nan 0.000 0.455 117 R N 5.954 126.454 120.500 0.000 0.000 2.310 117 R HA 0.282 4.623 4.340 0.000 0.000 0.324 117 R C -0.489 175.790 176.300 -0.036 0.000 0.955 117 R CA -0.568 55.524 56.100 -0.014 0.000 0.830 117 R CB 1.143 31.428 30.300 -0.024 0.000 1.154 117 R HN 0.618 nan 8.270 nan 0.000 0.458 118 Q N 3.752 123.542 119.800 -0.017 0.000 2.311 118 Q HA 0.212 4.552 4.340 0.000 0.000 0.272 118 Q C -0.548 175.427 176.000 -0.043 0.000 1.012 118 Q CA -0.274 55.513 55.803 -0.027 0.000 0.891 118 Q CB 0.928 29.669 28.738 0.005 0.000 1.201 118 Q HN 0.535 nan 8.270 nan 0.000 0.391 119 V N 0.813 120.685 119.914 -0.070 0.000 3.046 119 V HA 0.600 4.720 4.120 0.000 0.000 0.316 119 V C 0.390 176.453 176.094 -0.053 0.000 1.104 119 V CA 0.122 62.385 62.300 -0.062 0.000 1.006 119 V CB 1.502 33.276 31.823 -0.082 0.000 1.058 119 V HN 0.965 nan 8.190 nan 0.000 0.440 120 T N -0.264 114.267 114.554 -0.039 0.000 3.156 120 T HA 0.350 4.700 4.350 0.000 0.000 0.236 120 T C 0.535 175.214 174.700 -0.035 0.000 0.978 120 T CA 0.398 62.480 62.100 -0.031 0.000 1.240 120 T CB -0.428 68.430 68.868 -0.016 0.000 0.951 120 T HN 0.721 nan 8.240 nan 0.000 0.420 121 N N 0.006 118.689 118.700 -0.028 0.000 2.240 121 N HA 0.662 5.402 4.740 0.000 0.000 0.302 121 N C -0.540 174.956 175.510 -0.024 0.000 1.106 121 N CA -0.607 52.429 53.050 -0.023 0.000 0.778 121 N CB 2.777 41.258 38.487 -0.011 0.000 1.431 121 N HN 0.048 nan 8.380 nan 0.000 0.479 122 L N 0.149 121.361 121.223 -0.018 0.000 3.039 122 L HA 0.222 4.562 4.340 0.000 0.000 0.269 122 L C 0.038 176.913 176.870 0.008 0.000 1.169 122 L CA 0.176 55.009 54.840 -0.012 0.000 0.986 122 L CB 0.776 42.823 42.059 -0.020 0.000 1.377 122 L HN 0.550 nan 8.230 nan 0.000 0.575 123 T N 0.780 115.344 114.554 0.017 0.000 2.905 123 T HA 0.230 4.580 4.350 0.000 0.000 0.299 123 T C 1.202 175.916 174.700 0.024 0.000 1.024 123 T CA 1.418 63.537 62.100 0.031 0.000 1.151 123 T CB 0.760 69.647 68.868 0.032 0.000 0.987 123 T HN 0.601 nan 8.240 nan 0.000 0.535 124 G N 3.185 112.003 108.800 0.030 0.000 2.217 124 G HA2 -0.263 3.697 3.960 0.000 0.000 0.246 124 G HA3 -0.263 3.697 3.960 0.000 0.000 0.246 124 G C 0.387 175.297 174.900 0.016 0.000 0.990 124 G CA 0.085 45.198 45.100 0.022 0.000 0.627 124 G HN 0.825 nan 8.290 nan 0.000 0.522 125 T N 2.390 116.952 114.554 0.013 0.000 2.884 125 T HA 0.493 4.843 4.350 0.000 0.000 0.298 125 T C 0.536 175.238 174.700 0.002 0.000 0.998 125 T CA 0.730 62.831 62.100 0.002 0.000 1.124 125 T CB 1.247 70.110 68.868 -0.008 0.000 0.931 125 T HN 0.219 nan 8.240 nan 0.000 0.531 126 T N 4.910 119.461 114.554 -0.005 0.000 2.794 126 T HA 0.488 4.838 4.350 0.000 0.000 0.296 126 T C 0.469 175.152 174.700 -0.027 0.000 0.949 126 T CA -0.404 61.690 62.100 -0.009 0.000 1.101 126 T CB -0.304 68.561 68.868 -0.006 0.000 0.905 126 T HN 0.534 nan 8.240 nan 0.000 0.516 127 I N -0.023 120.519 120.570 -0.045 0.000 2.957 127 I HA 0.765 4.935 4.170 0.000 0.000 0.310 127 I C -0.609 175.461 176.117 -0.079 0.000 1.063 127 I CA -1.375 59.880 61.300 -0.075 0.000 1.033 127 I CB 2.280 40.208 38.000 -0.121 0.000 1.230 127 I HN 0.330 nan 8.210 nan 0.000 0.447 128 K N 3.886 124.240 120.400 -0.076 0.000 2.270 128 K HA 0.681 5.002 4.320 0.000 0.000 0.255 128 K C -1.712 174.846 176.600 -0.070 0.000 0.936 128 K CA -0.654 55.601 56.287 -0.054 0.000 0.809 128 K CB 1.907 34.393 32.500 -0.024 0.000 1.131 128 K HN 0.756 nan 8.250 nan 0.000 0.427 129 I N 2.664 123.195 120.570 -0.066 0.000 2.411 129 I HA 0.175 4.345 4.170 0.000 0.000 0.284 129 I C -0.642 175.484 176.117 0.016 0.000 1.012 129 I CA -0.580 60.690 61.300 -0.051 0.000 1.119 129 I CB 1.942 39.861 38.000 -0.134 0.000 1.261 129 I HN 0.471 nan 8.210 nan 0.000 0.448 130 S N 3.997 119.730 115.700 0.056 0.000 2.500 130 S HA 0.953 5.423 4.470 0.000 0.000 0.301 130 S C -0.258 174.387 174.600 0.075 0.000 1.092 130 S CA -0.237 58.014 58.200 0.085 0.000 1.030 130 S CB 1.682 64.983 63.200 0.168 0.000 1.031 130 S HN 0.903 nan 8.310 nan 0.000 0.483 131 G N 2.381 111.187 108.800 0.011 0.000 2.435 131 G HA2 0.405 4.365 3.960 0.000 0.000 0.296 131 G HA3 0.405 4.365 3.960 0.000 0.000 0.296 131 G C -2.233 172.561 174.900 -0.175 0.000 1.240 131 G CA -0.484 44.628 45.100 0.020 0.000 0.872 131 G HN 0.565 nan 8.290 nan 0.000 0.480 132 Y N 2.185 122.637 120.300 0.253 0.000 2.837 132 Y HA 0.412 4.963 4.550 0.001 0.000 0.356 132 Y C -2.062 173.974 175.900 0.228 0.000 1.035 132 Y CA -1.759 56.495 58.100 0.257 0.000 1.165 132 Y CB 1.711 40.363 38.460 0.319 0.000 1.147 132 Y HN 0.186 nan 8.280 nan 0.000 0.628 133 P HA 0.087 nan 4.420 nan 0.000 0.275 133 P C 0.865 178.236 177.300 0.117 0.000 1.227 133 P CA 0.214 63.419 63.100 0.174 0.000 0.781 133 P CB 1.790 33.503 31.700 0.022 0.000 0.906 134 G N 2.871 111.808 108.800 0.229 0.000 2.448 134 G HA2 -0.193 3.767 3.960 0.000 0.000 0.218 134 G HA3 -0.193 3.767 3.960 0.000 0.000 0.218 134 G C 0.996 175.826 174.900 -0.116 0.000 1.135 134 G CA 0.446 45.640 45.100 0.157 0.000 0.784 134 G HN 0.544 nan 8.290 nan 0.000 0.543 135 D N 1.261 121.344 120.400 -0.528 0.000 2.144 135 D HA -0.097 4.543 4.640 0.000 0.000 0.200 135 D C 1.919 177.918 176.300 -0.502 0.000 0.978 135 D CA 0.754 54.262 54.000 -0.820 0.000 0.833 135 D CB -0.292 39.584 40.800 -1.539 0.000 0.961 135 D HN 0.110 nan 8.370 nan 0.000 0.470 136 K N 0.031 120.126 120.400 -0.509 0.000 2.217 136 K HA 0.076 4.397 4.320 0.000 0.000 0.202 136 K C 2.271 178.742 176.600 -0.215 0.000 1.051 136 K CA 0.378 56.353 56.287 -0.520 0.000 0.952 136 K CB -0.288 31.560 32.500 -1.087 0.000 0.736 136 K HN 0.350 nan 8.250 nan 0.000 0.453 137 M N 0.289 119.812 119.600 -0.128 0.000 2.132 137 M HA -0.112 4.368 4.480 0.000 0.000 0.263 137 M C 2.379 178.650 176.300 -0.049 0.000 1.065 137 M CA 1.394 56.671 55.300 -0.038 0.000 1.122 137 M CB -0.236 32.364 32.600 -0.000 0.000 1.365 137 M HN 0.039 nan 8.290 nan 0.000 0.411 138 R N 0.569 121.019 120.500 -0.084 0.000 2.075 138 R HA -0.130 4.211 4.340 0.000 0.000 0.232 138 R C 2.197 178.452 176.300 -0.075 0.000 1.126 138 R CA 2.160 58.219 56.100 -0.069 0.000 0.963 138 R CB -0.355 29.894 30.300 -0.085 0.000 0.858 138 R HN 0.458 nan 8.270 nan 0.000 0.435 139 S N -0.596 115.034 115.700 -0.116 0.000 2.414 139 S HA -0.089 4.381 4.470 0.000 0.000 0.227 139 S C 1.926 176.498 174.600 -0.048 0.000 1.022 139 S CA 1.320 59.462 58.200 -0.097 0.000 0.958 139 S CB -0.270 62.840 63.200 -0.149 0.000 0.797 139 S HN 0.556 nan 8.310 nan 0.000 0.493 140 T N -3.130 111.408 114.554 -0.026 0.000 3.044 140 T HA 0.462 4.812 4.350 0.000 0.000 0.250 140 T C 1.653 176.364 174.700 0.017 0.000 1.081 140 T CA 0.682 62.797 62.100 0.025 0.000 1.040 140 T CB -0.361 68.569 68.868 0.104 0.000 0.962 140 T HN 1.184 nan 8.240 nan 0.000 0.506 141 G N 1.511 110.312 108.800 0.001 0.000 2.187 141 G HA2 -0.260 3.701 3.960 0.000 0.000 0.261 141 G HA3 -0.260 3.701 3.960 0.000 0.000 0.261 141 G C -0.120 174.780 174.900 0.001 0.000 1.000 141 G CA 0.598 45.698 45.100 -0.000 0.000 0.718 141 G HN 0.713 nan 8.290 nan 0.000 0.519 142 K N -1.024 119.384 120.400 0.013 0.000 2.477 142 K HA 0.593 4.913 4.320 0.000 0.000 0.255 142 K C -0.520 176.086 176.600 0.009 0.000 0.952 142 K CA -1.020 55.270 56.287 0.004 0.000 0.826 142 K CB 2.895 35.408 32.500 0.021 0.000 1.331 142 K HN -0.008 nan 8.250 nan 0.000 0.437 143 V N 2.425 122.304 119.914 -0.058 0.000 2.353 143 V HA 0.260 4.381 4.120 0.000 0.000 0.264 143 V C -0.504 175.620 176.094 0.049 0.000 1.049 143 V CA -0.122 62.113 62.300 -0.107 0.000 0.896 143 V CB 0.681 32.221 31.823 -0.471 0.000 1.025 143 V HN 0.702 nan 8.190 nan 0.000 0.475 144 S N 3.466 119.289 115.700 0.206 0.000 2.632 144 S HA 0.509 4.980 4.470 0.000 0.000 0.289 144 S C -0.747 173.868 174.600 0.025 0.000 1.115 144 S CA -0.698 57.582 58.200 0.134 0.000 0.889 144 S CB 2.189 65.386 63.200 -0.006 0.000 1.116 144 S HN 0.751 nan 8.310 nan 0.000 0.486 145 Q N 0.316 119.928 119.800 -0.314 0.000 2.256 145 Q HA 0.369 4.709 4.340 0.000 0.000 0.254 145 Q C -1.859 173.841 176.000 -0.501 0.000 0.916 145 Q CA -0.254 55.191 55.803 -0.597 0.000 0.932 145 Q CB 0.707 29.142 28.738 -0.505 0.000 1.207 145 Q HN 0.610 nan 8.270 nan 0.000 0.426 146 W N 2.678 123.806 121.300 -0.287 0.000 2.819 146 W HA 0.339 4.996 4.660 -0.005 0.000 0.337 146 W C -0.578 175.874 176.519 -0.112 0.000 1.077 146 W CA -0.558 56.689 57.345 -0.164 0.000 1.226 146 W CB 1.447 30.836 29.460 -0.118 0.000 1.419 146 W HN 0.550 nan 8.180 nan 0.000 0.502 147 E N 2.358 122.622 120.200 0.107 0.000 2.369 147 E HA 0.865 5.215 4.350 0.000 0.000 0.270 147 E C -1.334 175.319 176.600 0.089 0.000 0.909 147 E CA -1.267 55.185 56.400 0.087 0.000 0.775 147 E CB 3.185 32.938 29.700 0.089 0.000 1.270 147 E HN 0.512 nan 8.360 nan 0.000 0.445 148 M N 1.356 120.994 119.600 0.063 0.000 2.471 148 M HA 0.386 4.866 4.480 0.000 0.000 0.284 148 M C -1.910 174.400 176.300 0.018 0.000 1.203 148 M CA -0.255 55.073 55.300 0.047 0.000 0.915 148 M CB 2.551 35.182 32.600 0.053 0.000 1.734 148 M HN 0.638 nan 8.290 nan 0.000 0.485 149 S N 1.215 116.925 115.700 0.017 0.000 2.607 149 S HA 1.041 5.511 4.470 0.000 0.000 0.303 149 S C -0.387 174.216 174.600 0.005 0.000 1.086 149 S CA -0.235 57.964 58.200 -0.001 0.000 0.995 149 S CB 2.023 65.227 63.200 0.007 0.000 1.084 149 S HN 0.978 nan 8.310 nan 0.000 0.507 150 G N 0.357 109.154 108.800 -0.005 0.000 2.430 150 G HA2 0.485 4.446 3.960 0.000 0.000 0.300 150 G HA3 0.485 4.446 3.960 0.000 0.000 0.300 150 G C -1.575 173.337 174.900 0.020 0.000 1.330 150 G CA -0.620 44.493 45.100 0.021 0.000 0.813 150 G HN 0.604 nan 8.290 nan 0.000 0.487 151 S N -1.006 114.724 115.700 0.050 0.000 2.578 151 S HA 0.556 5.026 4.470 0.000 0.000 0.283 151 S C 0.337 174.998 174.600 0.102 0.000 1.195 151 S CA -0.495 57.737 58.200 0.054 0.000 1.050 151 S CB 1.721 64.951 63.200 0.050 0.000 1.012 151 S HN 0.686 nan 8.310 nan 0.000 0.511 152 V N 3.438 123.411 119.914 0.098 0.000 2.479 152 V HA 0.084 4.204 4.120 0.000 0.000 0.281 152 V C 1.582 177.746 176.094 0.117 0.000 1.031 152 V CA 0.488 62.878 62.300 0.151 0.000 1.038 152 V CB 0.317 32.207 31.823 0.111 0.000 0.981 152 V HN 1.169 nan 8.190 nan 0.000 0.478 153 T N 2.583 117.218 114.554 0.135 0.000 3.037 153 T HA 0.219 4.570 4.350 0.000 0.000 0.252 153 T C 0.543 175.288 174.700 0.074 0.000 1.073 153 T CA -0.086 62.068 62.100 0.090 0.000 1.091 153 T CB 0.198 69.115 68.868 0.082 0.000 0.935 153 T HN 0.747 nan 8.240 nan 0.000 0.488 154 R N 0.416 120.981 120.500 0.109 0.000 2.712 154 R HA 0.654 4.994 4.340 0.000 0.000 0.272 154 R C -1.863 174.564 176.300 0.211 0.000 1.032 154 R CA -1.084 55.080 56.100 0.105 0.000 0.874 154 R CB 1.107 31.424 30.300 0.029 0.000 1.256 154 R HN 0.395 nan 8.270 nan 0.000 0.468 155 E N 0.615 120.925 120.200 0.183 0.000 2.423 155 E HA 0.369 4.719 4.350 0.000 0.000 0.280 155 E C -1.704 174.986 176.600 0.150 0.000 1.030 155 E CA -0.899 55.608 56.400 0.178 0.000 0.812 155 E CB 2.178 31.905 29.700 0.045 0.000 1.313 155 E HN 0.699 nan 8.360 nan 0.000 0.456 156 D N -0.534 119.942 120.400 0.126 0.000 2.723 156 D HA 0.248 4.888 4.640 0.000 0.000 0.247 156 D C 1.121 177.429 176.300 0.013 0.000 1.134 156 D CA 0.158 54.200 54.000 0.069 0.000 1.099 156 D CB 0.335 41.191 40.800 0.093 0.000 1.287 156 D HN 0.506 nan 8.370 nan 0.000 0.634 157 T N -2.659 111.898 114.554 0.006 0.000 2.833 157 T HA -0.110 4.241 4.350 0.000 0.000 0.269 157 T C 0.941 175.623 174.700 -0.029 0.000 1.054 157 T CA 1.510 63.605 62.100 -0.009 0.000 1.135 157 T CB -0.664 68.202 68.868 -0.003 0.000 0.869 157 T HN 0.454 nan 8.240 nan 0.000 0.466 158 N N -0.190 118.485 118.700 -0.041 0.000 2.397 158 N HA 0.367 5.107 4.740 0.000 0.000 0.190 158 N C -0.211 175.234 175.510 -0.109 0.000 1.099 158 N CA -0.096 52.917 53.050 -0.063 0.000 0.876 158 N CB 0.508 38.959 38.487 -0.060 0.000 1.143 158 N HN 0.283 nan 8.380 nan 0.000 0.468 159 L N 0.442 121.562 121.223 -0.172 0.000 2.333 159 L HA 0.825 5.165 4.340 0.000 0.000 0.269 159 L C -0.802 175.763 176.870 -0.509 0.000 1.010 159 L CA -1.190 53.423 54.840 -0.379 0.000 0.818 159 L CB 1.931 43.649 42.059 -0.569 0.000 1.306 159 L HN -0.085 nan 8.230 nan 0.000 0.430 160 A N 1.521 124.001 122.820 -0.567 0.000 2.355 160 A HA 0.852 5.172 4.320 0.000 0.000 0.324 160 A C -1.682 175.502 177.584 -0.668 0.000 1.117 160 A CA -0.349 51.443 52.037 -0.410 0.000 0.785 160 A CB 1.067 20.012 19.000 -0.091 0.000 1.254 160 A HN 0.562 nan 8.150 nan 0.000 0.453 161 Y N -0.300 119.910 120.300 -0.150 0.000 2.536 161 Y HA 0.684 5.234 4.550 -0.000 0.000 0.347 161 Y C -0.465 175.321 175.900 -0.189 0.000 1.000 161 Y CA -0.528 57.344 58.100 -0.379 0.000 1.051 161 Y CB 1.972 40.248 38.460 -0.308 0.000 1.259 161 Y HN 0.778 nan 8.280 nan 0.000 0.468 162 Y N -3.217 117.195 120.300 0.186 0.000 2.677 162 Y HA 0.456 5.006 4.550 -0.000 0.000 0.334 162 Y C 0.077 176.049 175.900 0.120 0.000 1.196 162 Y CA -1.249 56.922 58.100 0.120 0.000 1.059 162 Y CB 0.971 39.483 38.460 0.086 0.000 1.315 162 Y HN 0.490 nan 8.280 nan 0.000 0.455 163 T N -1.471 113.242 114.554 0.265 0.000 3.145 163 T HA 0.361 4.711 4.350 0.000 0.000 0.255 163 T C 0.278 175.103 174.700 0.208 0.000 1.039 163 T CA -0.152 62.062 62.100 0.190 0.000 0.928 163 T CB -0.588 68.350 68.868 0.117 0.000 1.029 163 T HN 0.535 nan 8.240 nan 0.000 0.554 164 I N 3.178 123.920 120.570 0.286 0.000 2.752 164 I HA 0.018 4.188 4.170 0.000 0.000 0.289 164 I C 0.128 176.349 176.117 0.173 0.000 1.197 164 I CA 0.053 61.460 61.300 0.177 0.000 1.432 164 I CB 0.301 38.341 38.000 0.066 0.000 1.359 164 I HN 0.210 nan 8.210 nan 0.000 0.571 165 D N 5.238 125.701 120.400 0.105 0.000 2.389 165 D HA 0.252 4.892 4.640 0.000 0.000 0.247 165 D C 0.215 176.555 176.300 0.067 0.000 1.128 165 D CA 0.295 54.351 54.000 0.094 0.000 0.884 165 D CB 1.277 42.120 40.800 0.072 0.000 1.194 165 D HN 0.634 nan 8.370 nan 0.000 0.441 166 T N -1.406 113.198 114.554 0.083 0.000 2.864 166 T HA 0.696 5.046 4.350 0.000 0.000 0.299 166 T C -0.974 173.844 174.700 0.196 0.000 1.166 166 T CA -0.907 61.227 62.100 0.058 0.000 1.007 166 T CB 1.607 70.384 68.868 -0.153 0.000 1.219 166 T HN 0.257 nan 8.240 nan 0.000 0.506 167 F N 0.392 120.364 119.950 0.037 0.000 2.643 167 F HA 0.669 5.198 4.527 0.003 0.000 0.314 167 F C 0.337 176.203 175.800 0.111 0.000 1.096 167 F CA -0.665 57.370 58.000 0.058 0.000 0.953 167 F CB 2.215 41.216 39.000 0.002 0.000 1.345 167 F HN 0.865 nan 8.300 nan 0.000 0.468 168 S N 1.757 117.370 115.700 -0.145 0.000 2.642 168 S HA 0.344 4.815 4.470 0.000 0.000 0.308 168 S C 0.885 175.671 174.600 0.311 0.000 1.255 168 S CA 1.714 59.954 58.200 0.066 0.000 1.057 168 S CB -0.332 62.822 63.200 -0.077 0.000 0.785 168 S HN 1.756 nan 8.310 nan 0.000 0.500 169 G N 4.437 113.411 108.800 0.291 0.000 2.313 169 G HA2 -0.258 3.702 3.960 0.000 0.000 0.215 169 G HA3 -0.258 3.702 3.960 0.000 0.000 0.215 169 G C 0.733 175.838 174.900 0.341 0.000 1.023 169 G CA 0.460 45.760 45.100 0.334 0.000 0.626 169 G HN 0.677 nan 8.290 nan 0.000 0.503 170 N N 0.981 119.871 118.700 0.316 0.000 2.459 170 N HA 0.218 4.958 4.740 0.000 0.000 0.181 170 N C 0.838 176.580 175.510 0.386 0.000 1.046 170 N CA 0.621 53.851 53.050 0.299 0.000 0.904 170 N CB 0.067 38.664 38.487 0.183 0.000 0.964 170 N HN 0.365 nan 8.380 nan 0.000 0.444 171 S N -0.234 115.697 115.700 0.385 0.000 2.626 171 S HA 0.191 4.661 4.470 0.000 0.000 0.303 171 S C 1.347 176.080 174.600 0.220 0.000 1.256 171 S CA 0.782 59.176 58.200 0.323 0.000 1.069 171 S CB 0.345 63.704 63.200 0.266 0.000 0.807 171 S HN 0.612 nan 8.310 nan 0.000 0.500 172 G N 2.978 111.897 108.800 0.198 0.000 2.194 172 G HA2 -0.254 3.707 3.960 0.000 0.000 0.236 172 G HA3 -0.254 3.707 3.960 0.000 0.000 0.236 172 G C 0.198 175.232 174.900 0.224 0.000 0.987 172 G CA -0.014 45.190 45.100 0.172 0.000 0.635 172 G HN 0.734 nan 8.290 nan 0.000 0.520 173 S N 1.291 117.152 115.700 0.268 0.000 2.537 173 S HA 0.537 5.007 4.470 0.000 0.000 0.286 173 S C 0.883 175.598 174.600 0.193 0.000 1.299 173 S CA 0.336 58.671 58.200 0.224 0.000 1.067 173 S CB 1.243 64.559 63.200 0.193 0.000 0.864 173 S HN 1.543 nan 8.310 nan 0.000 0.494 174 A N 4.429 127.336 122.820 0.146 0.000 2.407 174 A HA 0.381 4.702 4.320 0.000 0.000 0.248 174 A C 0.343 177.954 177.584 0.045 0.000 1.082 174 A CA -0.316 51.784 52.037 0.105 0.000 0.785 174 A CB -0.051 19.002 19.000 0.090 0.000 1.020 174 A HN 0.840 nan 8.150 nan 0.000 0.489 175 M N 2.888 122.492 119.600 0.008 0.000 2.193 175 M HA 0.239 4.719 4.480 0.000 0.000 0.342 175 M C -0.905 175.362 176.300 -0.055 0.000 1.413 175 M CA 0.572 55.834 55.300 -0.063 0.000 1.191 175 M CB -0.167 32.383 32.600 -0.083 0.000 1.633 175 M HN 0.457 nan 8.290 nan 0.000 0.458 176 L N 3.841 125.030 121.223 -0.057 0.000 2.282 176 L HA 0.345 4.685 4.340 0.000 0.000 0.288 176 L C 0.279 177.115 176.870 -0.057 0.000 1.033 176 L CA -0.904 53.905 54.840 -0.051 0.000 0.807 176 L CB 1.094 43.120 42.059 -0.055 0.000 1.209 176 L HN 0.639 nan 8.230 nan 0.000 0.423 177 D N 1.608 121.978 120.400 -0.051 0.000 2.447 177 D HA -0.010 4.630 4.640 0.000 0.000 0.265 177 D C 0.815 177.089 176.300 -0.042 0.000 1.250 177 D CA -0.461 53.512 54.000 -0.045 0.000 1.046 177 D CB 0.496 41.272 40.800 -0.040 0.000 1.095 177 D HN 0.612 nan 8.370 nan 0.000 0.555 178 Q N -1.032 118.748 119.800 -0.034 0.000 2.364 178 Q HA -0.082 4.259 4.340 0.000 0.000 0.207 178 Q C 0.191 176.171 176.000 -0.034 0.000 0.970 178 Q CA 0.830 56.614 55.803 -0.031 0.000 0.888 178 Q CB -0.375 28.350 28.738 -0.022 0.000 0.951 178 Q HN 0.300 nan 8.270 nan 0.000 0.469 179 N N 0.992 119.671 118.700 -0.034 0.000 2.251 179 N HA 0.042 4.782 4.740 0.000 0.000 0.217 179 N C -0.564 174.922 175.510 -0.041 0.000 1.124 179 N CA 0.167 53.197 53.050 -0.034 0.000 0.843 179 N CB 0.603 39.074 38.487 -0.026 0.000 1.024 179 N HN 0.314 nan 8.380 nan 0.000 0.501 180 Q N -0.431 119.338 119.800 -0.052 0.000 2.494 180 Q HA -0.222 4.119 4.340 0.000 0.000 0.266 180 Q C -0.693 175.283 176.000 -0.040 0.000 1.053 180 Q CA 0.775 56.541 55.803 -0.063 0.000 1.029 180 Q CB -1.608 27.081 28.738 -0.082 0.000 1.423 180 Q HN 0.521 nan 8.270 nan 0.000 0.516 181 Q N 0.278 120.060 119.800 -0.030 0.000 2.230 181 Q HA 0.513 4.854 4.340 0.000 0.000 0.253 181 Q C 0.053 176.042 176.000 -0.019 0.000 0.919 181 Q CA -0.593 55.200 55.803 -0.016 0.000 0.908 181 Q CB 1.235 29.963 28.738 -0.016 0.000 1.245 181 Q HN 0.257 nan 8.270 nan 0.000 0.437 182 I N 2.344 122.914 120.570 -0.001 0.000 2.471 182 I HA -0.036 4.134 4.170 0.000 0.000 0.286 182 I C 0.991 177.071 176.117 -0.062 0.000 1.079 182 I CA -0.004 61.291 61.300 -0.008 0.000 1.398 182 I CB 0.679 38.710 38.000 0.052 0.000 1.403 182 I HN 0.513 nan 8.210 nan 0.000 0.530 183 V N 2.525 122.376 119.914 -0.105 0.000 3.380 183 V HA 0.709 4.829 4.120 0.000 0.000 0.307 183 V C 0.462 176.396 176.094 -0.266 0.000 1.434 183 V CA 0.286 62.487 62.300 -0.165 0.000 1.075 183 V CB -0.209 31.547 31.823 -0.111 0.000 0.954 183 V HN 0.929 nan 8.190 nan 0.000 0.444 184 G N -0.020 108.614 108.800 -0.278 0.000 2.324 184 G HA2 0.517 4.477 3.960 0.000 0.000 0.293 184 G HA3 0.517 4.477 3.960 0.000 0.000 0.293 184 G C -1.424 173.430 174.900 -0.078 0.000 1.297 184 G CA 0.115 45.026 45.100 -0.316 0.000 0.853 184 G HN 1.319 nan 8.290 nan 0.000 0.535 185 V N -2.297 117.641 119.914 0.040 0.000 2.760 185 V HA 0.791 4.911 4.120 0.000 0.000 0.309 185 V C -0.145 176.079 176.094 0.217 0.000 1.077 185 V CA -1.025 61.380 62.300 0.175 0.000 0.910 185 V CB 1.209 33.189 31.823 0.261 0.000 1.008 185 V HN 1.381 nan 8.190 nan 0.000 0.424 186 H N 4.962 124.145 119.070 0.188 0.000 2.928 186 H HA 0.355 4.911 4.556 0.001 0.000 0.338 186 H C 0.954 176.435 175.328 0.256 0.000 1.047 186 H CA 1.174 57.385 56.048 0.272 0.000 1.435 186 H CB 1.057 30.979 29.762 0.267 0.000 1.428 186 H HN 0.941 nan 8.280 nan 0.000 0.590 187 N N 3.015 121.437 118.700 -0.463 0.000 2.272 187 N HA 0.186 4.926 4.740 0.000 0.000 0.228 187 N C -0.767 174.593 175.510 -0.250 0.000 1.206 187 N CA 0.458 53.389 53.050 -0.199 0.000 0.855 187 N CB 0.859 39.399 38.487 0.089 0.000 1.248 187 N HN 0.585 nan 8.380 nan 0.000 0.476 188 A N -0.453 122.146 122.820 -0.368 0.000 2.566 188 A HA 0.658 4.979 4.320 0.000 0.000 0.290 188 A C -0.727 176.847 177.584 -0.016 0.000 1.071 188 A CA -0.310 51.614 52.037 -0.188 0.000 0.658 188 A CB 0.490 19.266 19.000 -0.374 0.000 1.285 188 A HN 0.241 nan 8.150 nan 0.000 0.427 189 G N -0.861 107.887 108.800 -0.086 0.000 2.420 189 G HA2 0.569 4.529 3.960 0.000 0.000 0.284 189 G HA3 0.569 4.529 3.960 0.000 0.000 0.284 189 G C -1.015 173.734 174.900 -0.252 0.000 1.177 189 G CA -0.025 45.068 45.100 -0.012 0.000 0.841 189 G HN 0.550 nan 8.290 nan 0.000 0.527 190 Y N -0.429 119.888 120.300 0.028 0.000 2.634 190 Y HA 0.519 5.069 4.550 -0.000 0.000 0.340 190 Y C 1.006 176.890 175.900 -0.027 0.000 1.058 190 Y CA -0.361 57.749 58.100 0.016 0.000 1.081 190 Y CB 2.210 40.714 38.460 0.074 0.000 1.295 190 Y HN 0.679 nan 8.280 nan 0.000 0.487 191 S N 2.631 118.400 115.700 0.115 0.000 3.631 191 S HA -0.251 4.219 4.470 0.000 0.000 0.366 191 S C -0.233 174.373 174.600 0.010 0.000 0.993 191 S CA 0.803 59.019 58.200 0.027 0.000 1.167 191 S CB -1.571 61.619 63.200 -0.018 0.000 0.909 191 S HN 0.867 nan 8.310 nan 0.000 0.478 192 N N -0.755 117.945 118.700 -0.001 0.000 2.740 192 N HA -0.211 4.530 4.740 0.000 0.000 0.248 192 N C 0.788 176.294 175.510 -0.006 0.000 1.062 192 N CA 1.950 54.992 53.050 -0.013 0.000 0.704 192 N CB -1.876 36.603 38.487 -0.013 0.000 0.968 192 N HN 1.834 nan 8.380 nan 0.000 0.547 193 G N -2.128 106.672 108.800 0.000 0.000 2.137 193 G HA2 -0.328 3.632 3.960 0.000 0.000 0.237 193 G HA3 -0.328 3.632 3.960 0.000 0.000 0.237 193 G C 0.760 175.678 174.900 0.030 0.000 1.002 193 G CA 1.414 46.520 45.100 0.010 0.000 0.702 193 G HN 1.011 nan 8.290 nan 0.000 0.515 194 T N -2.584 111.989 114.554 0.033 0.000 3.040 194 T HA 0.674 5.024 4.350 0.000 0.000 0.250 194 T C 0.711 175.437 174.700 0.042 0.000 1.058 194 T CA 0.691 62.809 62.100 0.031 0.000 0.988 194 T CB 0.774 69.649 68.868 0.012 0.000 0.993 194 T HN 1.028 nan 8.240 nan 0.000 0.519 195 I N 0.339 120.949 120.570 0.067 0.000 3.004 195 I HA 0.442 4.612 4.170 0.000 0.000 0.305 195 I C -1.802 174.401 176.117 0.144 0.000 1.312 195 I CA -1.097 60.247 61.300 0.073 0.000 0.992 195 I CB 2.244 40.251 38.000 0.012 0.000 1.282 195 I HN -0.056 nan 8.210 nan 0.000 0.449 196 N N 2.324 121.071 118.700 0.078 0.000 2.471 196 N HA 0.863 5.604 4.740 0.000 0.000 0.288 196 N C -0.622 174.709 175.510 -0.297 0.000 1.220 196 N CA -0.378 52.738 53.050 0.111 0.000 0.893 196 N CB 2.052 40.694 38.487 0.258 0.000 1.256 196 N HN 0.859 nan 8.380 nan 0.000 0.534 197 G N -2.026 106.712 108.800 -0.103 0.000 2.495 197 G HA2 0.630 4.590 3.960 0.000 0.000 0.294 197 G HA3 0.630 4.590 3.960 0.000 0.000 0.294 197 G C -1.333 173.558 174.900 -0.016 0.000 1.397 197 G CA -0.163 44.672 45.100 -0.442 0.000 0.790 197 G HN 0.744 nan 8.290 nan 0.000 0.486 198 G N -1.030 107.683 108.800 -0.146 0.000 2.451 198 G HA2 0.720 4.680 3.960 0.000 0.000 0.292 198 G HA3 0.720 4.680 3.960 0.000 0.000 0.292 198 G C -3.410 171.450 174.900 -0.067 0.000 1.427 198 G CA -0.595 44.505 45.100 0.001 0.000 0.792 198 G HN 0.593 nan 8.290 nan 0.000 0.498 199 P HA 0.206 nan 4.420 nan 0.000 0.267 199 P C -0.299 176.926 177.300 -0.124 0.000 1.205 199 P CA 0.162 63.273 63.100 0.019 0.000 0.765 199 P CB 0.869 32.722 31.700 0.256 0.000 0.828 200 K N 1.722 122.006 120.400 -0.193 0.000 2.219 200 K HA 0.370 4.690 4.320 0.000 0.000 0.258 200 K C 0.685 176.948 176.600 -0.561 0.000 1.008 200 K CA -0.547 55.560 56.287 -0.300 0.000 0.928 200 K CB 0.480 32.862 32.500 -0.197 0.000 0.983 200 K HN 0.397 nan 8.250 nan 0.000 0.484 201 A N 2.496 124.898 122.820 -0.696 0.000 3.037 201 A HA 0.074 4.394 4.320 0.000 0.000 0.272 201 A C 0.472 177.856 177.584 -0.333 0.000 1.723 201 A CA -0.418 51.063 52.037 -0.927 0.000 1.413 201 A CB -1.201 17.380 19.000 -0.698 0.000 1.112 201 A HN 0.719 nan 8.150 nan 0.000 0.606 202 T N -2.315 112.123 114.554 -0.192 0.000 2.770 202 T HA 0.511 4.861 4.350 0.000 0.000 0.281 202 T C 1.598 176.326 174.700 0.048 0.000 0.981 202 T CA -0.059 62.015 62.100 -0.043 0.000 0.955 202 T CB 0.874 69.735 68.868 -0.011 0.000 1.060 202 T HN 0.756 nan 8.240 nan 0.000 0.531 203 A N 0.575 123.427 122.820 0.053 0.000 1.917 203 A HA 0.044 4.364 4.320 0.000 0.000 0.219 203 A C 2.660 180.320 177.584 0.126 0.000 1.182 203 A CA 2.291 54.375 52.037 0.079 0.000 0.633 203 A CB -1.667 17.369 19.000 0.061 0.000 0.819 203 A HN 1.234 nan 8.150 nan 0.000 0.448 204 A N -1.417 121.492 122.820 0.147 0.000 1.898 204 A HA -0.008 4.312 4.320 0.000 0.000 0.216 204 A C 2.048 179.793 177.584 0.269 0.000 1.181 204 A CA 1.558 53.719 52.037 0.207 0.000 0.620 204 A CB -0.710 18.421 19.000 0.218 0.000 0.819 204 A HN 0.685 nan 8.150 nan 0.000 0.442 205 F N 0.813 120.764 119.950 0.002 0.000 2.069 205 F HA -0.191 4.336 4.527 0.000 0.000 0.298 205 F C 2.251 178.010 175.800 -0.069 0.000 1.113 205 F CA 2.228 60.071 58.000 -0.261 0.000 1.214 205 F CB -0.339 38.390 39.000 -0.452 0.000 0.978 205 F HN 0.031 nan 8.300 nan 0.000 0.474 206 V N 0.472 120.563 119.914 0.295 0.000 2.427 206 V HA -0.225 3.895 4.120 0.000 0.000 0.248 206 V C 2.398 178.563 176.094 0.119 0.000 1.051 206 V CA 1.964 64.386 62.300 0.203 0.000 1.048 206 V CB -0.654 31.266 31.823 0.161 0.000 0.666 206 V HN 0.308 nan 8.190 nan 0.000 0.456 207 E N -0.330 119.955 120.200 0.141 0.000 2.077 207 E HA -0.236 4.114 4.350 0.000 0.000 0.193 207 E C 2.041 178.732 176.600 0.152 0.000 0.989 207 E CA 1.527 58.005 56.400 0.129 0.000 0.800 207 E CB -0.358 29.425 29.700 0.138 0.000 0.746 207 E HN 0.641 nan 8.360 nan 0.000 0.452 208 F N 1.613 121.611 119.950 0.080 0.000 2.134 208 F HA -0.188 4.339 4.527 0.000 0.000 0.299 208 F C 2.088 177.947 175.800 0.097 0.000 1.097 208 F CA 0.920 58.992 58.000 0.121 0.000 1.264 208 F CB -0.088 39.039 39.000 0.212 0.000 1.001 208 F HN -0.093 nan 8.300 nan 0.000 0.479 209 I N 0.947 121.489 120.570 -0.048 0.000 2.208 209 I HA -0.314 3.857 4.170 0.000 0.000 0.245 209 I C 2.007 178.015 176.117 -0.182 0.000 1.097 209 I CA 1.232 62.436 61.300 -0.160 0.000 1.363 209 I CB -1.724 36.220 38.000 -0.094 0.000 1.051 209 I HN 0.235 nan 8.210 nan 0.000 0.413 210 N N 0.267 118.912 118.700 -0.092 0.000 2.166 210 N HA -0.234 4.507 4.740 0.000 0.000 0.186 210 N C 1.921 177.348 175.510 -0.138 0.000 1.019 210 N CA 1.095 54.093 53.050 -0.086 0.000 0.856 210 N CB -0.665 37.810 38.487 -0.020 0.000 0.993 210 N HN 0.473 nan 8.380 nan 0.000 0.426 211 Y N 1.415 121.558 120.300 -0.262 0.000 2.097 211 Y HA -0.143 4.407 4.550 0.000 0.000 0.282 211 Y C 2.241 177.874 175.900 -0.446 0.000 1.152 211 Y CA 2.003 59.918 58.100 -0.308 0.000 1.136 211 Y CB -0.551 37.731 38.460 -0.297 0.000 0.975 211 Y HN 0.055 nan 8.280 nan 0.000 0.498 212 A N 0.504 122.870 122.820 -0.757 0.000 1.969 212 A HA -0.158 4.162 4.320 0.000 0.000 0.218 212 A C 2.188 179.339 177.584 -0.723 0.000 1.169 212 A CA 1.736 53.193 52.037 -0.966 0.000 0.635 212 A CB -0.589 17.987 19.000 -0.707 0.000 0.810 212 A HN 0.564 nan 8.150 nan 0.000 0.445 213 K N -0.395 119.732 120.400 -0.455 0.000 2.209 213 K HA -0.017 4.304 4.320 0.000 0.000 0.204 213 K C 1.932 178.339 176.600 -0.321 0.000 1.048 213 K CA 0.973 57.069 56.287 -0.319 0.000 0.940 213 K CB -0.209 32.163 32.500 -0.214 0.000 0.729 213 K HN 0.447 nan 8.250 nan 0.000 0.451 214 A N 0.857 123.453 122.820 -0.372 0.000 2.208 214 A HA -0.024 4.296 4.320 0.000 0.000 0.209 214 A C 0.764 178.148 177.584 -0.334 0.000 1.161 214 A CA 0.505 52.362 52.037 -0.301 0.000 0.782 214 A CB 0.085 18.932 19.000 -0.255 0.000 0.816 214 A HN 0.106 nan 8.150 nan 0.000 0.477 215 Q N 0.000 119.512 119.800 -0.481 0.000 2.315 215 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 215 Q CA 0.000 55.555 55.803 -0.413 0.000 1.022 215 Q CB 0.000 28.314 28.738 -0.706 0.000 1.108 215 Q HN 0.000 nan 8.270 nan 0.000 0.481