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 2o40_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLDTGADD TVIEEXNLPG XWKPKXIGGI DATA SEQUENCE GGFIKVRQYD QIPVEIXGHK AIGTVLVGPT PVNIIGRNLL TQIGXTLNFX DATA SEQUENCE GGGGPQITLW KRPLVTIRIG GQLKEALLDT GADDTVIEEX NLPGXWKPKX DATA SEQUENCE IGGIGGFIKV RQYDQIPVEI XGHKAIGTVL VGPTPVNIIG RNLLTQIGXT DATA SEQUENCE LNF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.123 177.300 -0.295 0.000 1.155 1 P CA 0.000 62.888 63.100 -0.353 0.000 0.800 1 P CB 0.000 31.476 31.700 -0.373 0.000 0.726 2 Q N 0.801 120.514 119.800 -0.145 0.000 2.322 2 Q HA 0.696 5.055 4.340 0.031 0.000 0.265 2 Q C -1.148 174.828 176.000 -0.040 0.000 0.985 2 Q CA -0.673 55.088 55.803 -0.071 0.000 0.849 2 Q CB 1.095 29.813 28.738 -0.033 0.000 1.274 2 Q HN 0.408 nan 8.270 nan 0.000 0.449 3 I N 3.794 124.357 120.570 -0.011 0.000 2.418 3 I HA 0.281 4.470 4.170 0.031 0.000 0.287 3 I C 0.348 176.465 176.117 0.001 0.000 1.008 3 I CA -0.697 60.609 61.300 0.011 0.000 1.104 3 I CB 1.987 40.012 38.000 0.043 0.000 1.264 3 I HN 0.707 nan 8.210 nan 0.000 0.438 4 T N 3.471 118.036 114.554 0.018 0.000 2.824 4 T HA 0.520 4.889 4.350 0.031 0.000 0.277 4 T C 0.373 175.018 174.700 -0.092 0.000 0.975 4 T CA -0.603 61.482 62.100 -0.026 0.000 0.966 4 T CB 1.400 70.336 68.868 0.113 0.000 1.054 4 T HN 0.482 nan 8.240 nan 0.000 0.533 5 L N -0.295 120.743 121.223 -0.307 0.000 3.066 5 L HA 0.336 4.694 4.340 0.031 0.000 0.265 5 L C 0.944 177.612 176.870 -0.336 0.000 1.232 5 L CA -0.562 54.102 54.840 -0.293 0.000 1.031 5 L CB -0.138 41.728 42.059 -0.323 0.000 1.379 5 L HN 0.762 nan 8.230 nan 0.000 0.563 6 W N 1.118 122.402 121.300 -0.028 0.000 2.402 6 W HA -0.045 4.635 4.660 0.033 0.000 0.286 6 W C 0.983 177.492 176.519 -0.017 0.000 1.221 6 W CA 0.337 57.669 57.345 -0.022 0.000 1.257 6 W CB 0.087 29.535 29.460 -0.019 0.000 1.120 6 W HN 0.003 nan 8.180 nan 0.000 0.551 7 K N -0.158 120.341 120.400 0.165 0.000 2.306 7 K HA 0.455 4.794 4.320 0.031 0.000 0.236 7 K C -0.197 176.421 176.600 0.031 0.000 1.013 7 K CA -1.178 55.162 56.287 0.089 0.000 0.857 7 K CB 1.237 33.788 32.500 0.085 0.000 1.214 7 K HN -0.337 nan 8.250 nan 0.000 0.449 8 R N 2.055 122.566 120.500 0.018 0.000 2.585 8 R HA 0.018 4.377 4.340 0.031 0.000 0.275 8 R C -1.940 174.362 176.300 0.003 0.000 1.018 8 R CA -0.989 55.110 56.100 -0.002 0.000 1.072 8 R CB -0.111 30.187 30.300 -0.003 0.000 0.953 8 R HN 0.343 nan 8.270 nan 0.000 0.419 9 P HA 0.056 nan 4.420 nan 0.000 0.230 9 P C -0.707 176.598 177.300 0.009 0.000 1.791 9 P CA 0.191 63.294 63.100 0.005 0.000 1.020 9 P CB 0.063 31.759 31.700 -0.007 0.000 1.977 10 L N 2.540 123.772 121.223 0.014 0.000 2.305 10 L HA 0.453 4.812 4.340 0.031 0.000 0.281 10 L C 0.889 177.775 176.870 0.027 0.000 1.085 10 L CA -0.712 54.136 54.840 0.013 0.000 0.813 10 L CB 1.371 43.437 42.059 0.010 0.000 1.157 10 L HN 0.095 nan 8.230 nan 0.000 0.436 11 V N -0.679 119.252 119.914 0.028 0.000 3.078 11 V HA 0.595 4.734 4.120 0.031 0.000 0.311 11 V C -0.110 176.002 176.094 0.031 0.000 1.138 11 V CA -0.654 61.673 62.300 0.045 0.000 1.007 11 V CB 1.899 33.768 31.823 0.076 0.000 1.045 11 V HN 0.631 nan 8.190 nan 0.000 0.432 12 T N 4.456 119.032 114.554 0.036 0.000 2.856 12 T HA 0.672 5.041 4.350 0.031 0.000 0.292 12 T C 0.007 174.724 174.700 0.029 0.000 0.980 12 T CA 0.120 62.235 62.100 0.025 0.000 1.091 12 T CB 0.606 69.488 68.868 0.023 0.000 0.936 12 T HN 0.993 nan 8.240 nan 0.000 0.503 13 I N 0.031 120.609 120.570 0.013 0.000 2.892 13 I HA 0.737 4.925 4.170 0.031 0.000 0.306 13 I C -0.731 175.387 176.117 0.001 0.000 1.078 13 I CA -1.404 59.902 61.300 0.009 0.000 1.032 13 I CB 2.092 40.089 38.000 -0.005 0.000 1.229 13 I HN 0.348 nan 8.210 nan 0.000 0.435 14 R N 5.082 125.582 120.500 0.001 0.000 2.437 14 R HA 0.747 5.106 4.340 0.031 0.000 0.310 14 R C -1.232 175.058 176.300 -0.015 0.000 0.955 14 R CA -0.795 55.301 56.100 -0.006 0.000 0.851 14 R CB 2.484 32.784 30.300 -0.001 0.000 1.161 14 R HN 0.792 nan 8.270 nan 0.000 0.446 15 I N -0.028 120.526 120.570 -0.027 0.000 2.649 15 I HA 0.274 4.463 4.170 0.031 0.000 0.289 15 I C 0.385 176.470 176.117 -0.053 0.000 1.222 15 I CA 0.142 61.417 61.300 -0.042 0.000 1.046 15 I CB 1.903 39.870 38.000 -0.054 0.000 1.272 15 I HN 0.855 nan 8.210 nan 0.000 0.425 16 G N 4.528 113.296 108.800 -0.054 0.000 2.203 16 G HA2 -0.130 3.849 3.960 0.031 0.000 0.263 16 G HA3 -0.130 3.849 3.960 0.031 0.000 0.263 16 G C 1.079 175.958 174.900 -0.036 0.000 1.012 16 G CA 0.604 45.671 45.100 -0.055 0.000 0.749 16 G HN 2.144 nan 8.290 nan 0.000 0.512 17 G N -1.786 106.998 108.800 -0.026 0.000 2.176 17 G HA2 -0.228 3.751 3.960 0.031 0.000 0.253 17 G HA3 -0.228 3.751 3.960 0.031 0.000 0.253 17 G C 0.191 175.081 174.900 -0.017 0.000 0.979 17 G CA 1.364 46.454 45.100 -0.017 0.000 0.641 17 G HN 1.437 nan 8.290 nan 0.000 0.530 18 Q N -0.219 119.567 119.800 -0.023 0.000 2.345 18 Q HA 0.721 5.080 4.340 0.031 0.000 0.268 18 Q C -0.162 175.826 176.000 -0.019 0.000 1.054 18 Q CA -0.965 54.825 55.803 -0.021 0.000 0.835 18 Q CB 1.256 29.977 28.738 -0.028 0.000 1.339 18 Q HN 0.323 nan 8.270 nan 0.000 0.447 19 L N 3.041 124.256 121.223 -0.014 0.000 2.326 19 L HA 0.514 4.873 4.340 0.031 0.000 0.278 19 L C -0.181 176.681 176.870 -0.013 0.000 1.092 19 L CA -0.217 54.617 54.840 -0.010 0.000 0.810 19 L CB 0.872 42.928 42.059 -0.005 0.000 1.153 19 L HN 0.513 nan 8.230 nan 0.000 0.439 20 K N 1.934 122.326 120.400 -0.013 0.000 2.480 20 K HA 0.458 4.797 4.320 0.031 0.000 0.258 20 K C -1.261 175.334 176.600 -0.009 0.000 0.990 20 K CA -0.936 55.342 56.287 -0.015 0.000 0.857 20 K CB 2.746 35.232 32.500 -0.023 0.000 1.384 20 K HN 0.442 nan 8.250 nan 0.000 0.446 21 E N 0.594 120.788 120.200 -0.009 0.000 2.191 21 E HA 0.594 4.963 4.350 0.031 0.000 0.278 21 E C -1.609 174.984 176.600 -0.012 0.000 0.972 21 E CA -0.586 55.811 56.400 -0.005 0.000 0.804 21 E CB 1.491 31.189 29.700 -0.003 0.000 1.110 21 E HN 0.628 nan 8.360 nan 0.000 0.394 22 A N 3.583 126.397 122.820 -0.011 0.000 2.572 22 A HA 0.520 4.859 4.320 0.031 0.000 0.295 22 A C -1.884 175.687 177.584 -0.021 0.000 1.072 22 A CA -0.784 51.241 52.037 -0.021 0.000 0.691 22 A CB 1.257 20.240 19.000 -0.029 0.000 1.291 22 A HN 0.568 nan 8.150 nan 0.000 0.404 23 L N 1.530 122.734 121.223 -0.031 0.000 2.275 23 L HA 0.552 4.911 4.340 0.031 0.000 0.288 23 L C -0.631 176.209 176.870 -0.050 0.000 1.046 23 L CA -0.276 54.543 54.840 -0.034 0.000 0.805 23 L CB 0.728 42.764 42.059 -0.038 0.000 1.193 23 L HN 0.586 nan 8.230 nan 0.000 0.426 24 L N 5.009 126.202 121.223 -0.050 0.000 2.456 24 L HA 0.227 4.586 4.340 0.031 0.000 0.277 24 L C -0.390 176.432 176.870 -0.079 0.000 1.124 24 L CA 0.071 54.863 54.840 -0.080 0.000 0.880 24 L CB 0.115 42.129 42.059 -0.075 0.000 1.192 24 L HN 0.594 nan 8.230 nan 0.000 0.463 25 D N 1.976 122.322 120.400 -0.089 0.000 2.438 25 D HA 0.100 4.759 4.640 0.031 0.000 0.257 25 D C 1.217 177.467 176.300 -0.084 0.000 1.148 25 D CA -0.386 53.566 54.000 -0.080 0.000 0.902 25 D CB 1.317 42.074 40.800 -0.073 0.000 1.062 25 D HN 0.576 nan 8.370 nan 0.000 0.518 26 T N -0.428 114.078 114.554 -0.081 0.000 3.007 26 T HA -0.004 4.364 4.350 0.031 0.000 0.270 26 T C 1.703 176.367 174.700 -0.061 0.000 1.107 26 T CA 0.710 62.765 62.100 -0.076 0.000 1.118 26 T CB 0.036 68.863 68.868 -0.068 0.000 0.889 26 T HN 0.288 nan 8.240 nan 0.000 0.506 27 G N 0.592 109.356 108.800 -0.060 0.000 2.985 27 G HA2 0.505 4.483 3.960 0.031 0.000 0.209 27 G HA3 0.505 4.483 3.960 0.031 0.000 0.209 27 G C 0.375 175.241 174.900 -0.056 0.000 1.165 27 G CA 0.011 45.078 45.100 -0.054 0.000 0.776 27 G HN 0.824 nan 8.290 nan 0.000 0.541 28 A N 0.236 123.020 122.820 -0.060 0.000 2.288 28 A HA 0.550 4.889 4.320 0.031 0.000 0.320 28 A C 0.627 178.183 177.584 -0.047 0.000 1.217 28 A CA -0.513 51.490 52.037 -0.057 0.000 0.840 28 A CB 1.022 19.985 19.000 -0.062 0.000 1.179 28 A HN 0.031 nan 8.150 nan 0.000 0.504 29 D N 0.845 121.225 120.400 -0.035 0.000 2.144 29 D HA -0.039 4.620 4.640 0.031 0.000 0.200 29 D C -0.011 176.277 176.300 -0.020 0.000 0.978 29 D CA 1.591 55.579 54.000 -0.019 0.000 0.833 29 D CB 0.260 41.057 40.800 -0.004 0.000 0.961 29 D HN 0.632 nan 8.370 nan 0.000 0.470 30 D N -0.759 119.627 120.400 -0.023 0.000 2.450 30 D HA 0.260 4.919 4.640 0.031 0.000 0.238 30 D C -0.420 175.863 176.300 -0.028 0.000 1.020 30 D CA -0.367 53.623 54.000 -0.016 0.000 1.010 30 D CB 1.619 42.419 40.800 -0.001 0.000 1.342 30 D HN -0.273 nan 8.370 nan 0.000 0.530 31 T N 0.573 115.114 114.554 -0.022 0.000 2.767 31 T HA 0.458 4.827 4.350 0.031 0.000 0.288 31 T C -0.166 174.524 174.700 -0.017 0.000 0.963 31 T CA -0.451 61.632 62.100 -0.029 0.000 1.019 31 T CB 0.830 69.680 68.868 -0.030 0.000 0.923 31 T HN 0.048 nan 8.240 nan 0.000 0.468 32 V N 5.429 125.327 119.914 -0.027 0.000 2.525 32 V HA 0.526 4.665 4.120 0.031 0.000 0.299 32 V C -0.678 175.398 176.094 -0.031 0.000 1.034 32 V CA -0.945 61.341 62.300 -0.024 0.000 0.863 32 V CB 1.619 33.424 31.823 -0.031 0.000 0.999 32 V HN 0.703 nan 8.190 nan 0.000 0.423 33 I N 3.281 123.833 120.570 -0.030 0.000 2.646 33 I HA 0.424 4.613 4.170 0.031 0.000 0.299 33 I C 0.602 176.694 176.117 -0.040 0.000 1.036 33 I CA -0.781 60.496 61.300 -0.039 0.000 1.074 33 I CB 2.132 40.103 38.000 -0.049 0.000 1.258 33 I HN 0.906 nan 8.210 nan 0.000 0.430 34 E N 4.172 124.348 120.200 -0.040 0.000 2.458 34 E HA 0.018 4.387 4.350 0.031 0.000 0.264 34 E C -0.368 176.204 176.600 -0.047 0.000 1.097 34 E CA -0.316 56.060 56.400 -0.039 0.000 0.973 34 E CB 0.650 30.331 29.700 -0.032 0.000 0.963 34 E HN 0.493 nan 8.360 nan 0.000 0.451 38 L N 1.917 123.015 121.223 -0.209 0.000 2.365 38 L HA 0.673 5.032 4.340 0.031 0.000 0.273 38 L C -2.188 174.635 176.870 -0.079 0.000 1.000 38 L CA -1.845 52.797 54.840 -0.330 0.000 0.819 38 L CB 2.065 43.536 42.059 -0.980 0.000 1.284 38 L HN 0.367 nan 8.230 nan 0.000 0.418 39 P HA 0.309 nan 4.420 nan 0.000 0.264 39 P C -0.174 177.217 177.300 0.153 0.000 1.229 39 P CA 0.134 63.278 63.100 0.073 0.000 0.780 39 P CB 0.577 32.297 31.700 0.035 0.000 0.808 43 K N 0.985 121.433 120.400 0.080 0.000 2.469 43 K HA 0.631 4.969 4.320 0.031 0.000 0.254 43 K C -2.873 173.886 176.600 0.266 0.000 0.939 43 K CA -1.824 54.484 56.287 0.035 0.000 0.812 43 K CB 2.992 35.474 32.500 -0.030 0.000 1.301 43 K HN -0.002 nan 8.250 nan 0.000 0.433 44 P HA 0.087 nan 4.420 nan 0.000 0.271 44 P C -1.241 176.131 177.300 0.121 0.000 1.216 44 P CA -0.083 63.156 63.100 0.231 0.000 0.771 44 P CB 1.165 32.979 31.700 0.191 0.000 0.864 48 G N 0.508 109.053 108.800 -0.425 0.000 2.498 48 G HA2 0.881 4.860 3.960 0.031 0.000 0.312 48 G HA3 0.881 4.860 3.960 0.031 0.000 0.312 48 G C -0.784 173.819 174.900 -0.495 0.000 1.230 48 G CA -0.438 44.082 45.100 -0.966 0.000 0.968 48 G HN 1.218 nan 8.290 nan 0.000 0.481 49 G N -0.813 107.724 108.800 -0.439 0.000 2.947 49 G HA2 0.428 4.407 3.960 0.031 0.000 0.293 49 G HA3 0.428 4.407 3.960 0.031 0.000 0.293 49 G C 0.504 175.271 174.900 -0.221 0.000 1.243 49 G CA -0.163 44.781 45.100 -0.259 0.000 0.802 49 G HN 0.685 nan 8.290 nan 0.000 0.560 50 I N 0.684 121.154 120.570 -0.166 0.000 2.361 50 I HA 0.074 4.263 4.170 0.031 0.000 0.251 50 I C 2.262 178.314 176.117 -0.110 0.000 1.133 50 I CA 2.384 63.608 61.300 -0.127 0.000 1.413 50 I CB -0.049 37.877 38.000 -0.123 0.000 1.073 50 I HN 0.470 nan 8.210 nan 0.000 0.424 51 G N -0.997 107.727 108.800 -0.128 0.000 3.126 51 G HA2 0.536 4.514 3.960 0.031 0.000 0.224 51 G HA3 0.536 4.514 3.960 0.031 0.000 0.224 51 G C 0.659 175.537 174.900 -0.037 0.000 1.142 51 G CA 0.394 45.450 45.100 -0.073 0.000 0.759 51 G HN 0.804 nan 8.290 nan 0.000 0.550 52 G N -0.719 108.023 108.800 -0.096 0.000 2.250 52 G HA2 0.179 4.158 3.960 0.031 0.000 0.252 52 G HA3 0.179 4.158 3.960 0.031 0.000 0.252 52 G C -1.333 173.431 174.900 -0.227 0.000 1.325 52 G CA -1.058 44.021 45.100 -0.035 0.000 1.091 52 G HN 0.158 nan 8.290 nan 0.000 0.476 53 F N 1.001 120.949 119.950 -0.003 0.000 2.492 53 F HA 0.815 5.348 4.527 0.010 0.000 0.327 53 F C 0.946 176.746 175.800 -0.001 0.000 1.079 53 F CA -0.471 57.528 58.000 -0.002 0.000 0.967 53 F CB 1.880 40.882 39.000 0.002 0.000 1.169 53 F HN 0.635 nan 8.300 nan 0.000 0.472 54 I N -1.018 119.632 120.570 0.134 0.000 2.934 54 I HA 0.628 4.816 4.170 0.031 0.000 0.306 54 I C -1.416 174.758 176.117 0.095 0.000 1.110 54 I CA -1.238 60.112 61.300 0.085 0.000 1.019 54 I CB 2.372 40.386 38.000 0.023 0.000 1.227 54 I HN 0.399 nan 8.210 nan 0.000 0.434 55 K N 3.360 123.799 120.400 0.065 0.000 2.201 55 K HA 0.643 4.982 4.320 0.031 0.000 0.278 55 K C -0.617 175.997 176.600 0.023 0.000 1.027 55 K CA -0.667 55.653 56.287 0.055 0.000 0.909 55 K CB 1.957 34.486 32.500 0.048 0.000 1.062 55 K HN 0.579 nan 8.250 nan 0.000 0.465 56 V N -0.463 119.465 119.914 0.024 0.000 3.102 56 V HA 0.566 4.705 4.120 0.031 0.000 0.312 56 V C -0.766 175.315 176.094 -0.021 0.000 1.135 56 V CA -1.365 60.929 62.300 -0.010 0.000 1.022 56 V CB 1.904 33.733 31.823 0.009 0.000 1.056 56 V HN 0.662 nan 8.190 nan 0.000 0.436 57 R N 1.644 122.078 120.500 -0.109 0.000 2.229 57 R HA 0.456 4.814 4.340 0.031 0.000 0.328 57 R C -0.615 175.674 176.300 -0.019 0.000 1.009 57 R CA -0.374 55.623 56.100 -0.172 0.000 0.864 57 R CB 1.625 31.489 30.300 -0.727 0.000 1.085 57 R HN 0.883 nan 8.270 nan 0.000 0.453 58 Q N 3.348 123.180 119.800 0.054 0.000 2.303 58 Q HA 0.198 4.557 4.340 0.031 0.000 0.257 58 Q C -1.428 174.588 176.000 0.027 0.000 0.941 58 Q CA -0.436 55.415 55.803 0.079 0.000 0.931 58 Q CB 0.710 29.496 28.738 0.080 0.000 1.215 58 Q HN 0.485 nan 8.270 nan 0.000 0.437 59 Y N 2.439 122.808 120.300 0.116 0.000 2.331 59 Y HA 0.309 4.879 4.550 0.033 0.000 0.338 59 Y C -0.187 175.757 175.900 0.074 0.000 0.992 59 Y CA -0.790 57.380 58.100 0.116 0.000 1.121 59 Y CB 1.426 39.940 38.460 0.090 0.000 1.184 59 Y HN 0.585 nan 8.280 nan 0.000 0.469 60 D N 1.699 122.218 120.400 0.198 0.000 2.277 60 D HA 0.152 4.811 4.640 0.031 0.000 0.250 60 D C -0.130 176.239 176.300 0.115 0.000 1.032 60 D CA -0.420 53.656 54.000 0.127 0.000 0.947 60 D CB 1.407 42.257 40.800 0.084 0.000 1.159 60 D HN 0.614 nan 8.370 nan 0.000 0.460 61 Q N 0.029 119.878 119.800 0.081 0.000 2.453 61 Q HA -0.173 4.185 4.340 0.031 0.000 0.294 61 Q C -0.850 175.185 176.000 0.059 0.000 1.295 61 Q CA 0.237 56.078 55.803 0.063 0.000 0.853 61 Q CB -0.569 28.203 28.738 0.056 0.000 1.193 61 Q HN 0.328 nan 8.270 nan 0.000 0.461 62 I N 1.726 122.330 120.570 0.057 0.000 2.325 62 I HA 0.281 4.469 4.170 0.031 0.000 0.291 62 I C -1.935 174.191 176.117 0.015 0.000 1.019 62 I CA -2.266 59.053 61.300 0.031 0.000 1.302 62 I CB 0.547 38.554 38.000 0.012 0.000 1.401 62 I HN 0.026 nan 8.210 nan 0.000 0.485 63 P HA 0.214 nan 4.420 nan 0.000 0.271 63 P C -0.776 176.522 177.300 -0.004 0.000 1.216 63 P CA -0.061 63.043 63.100 0.006 0.000 0.771 63 P CB 0.825 32.529 31.700 0.007 0.000 0.864 64 V N 2.857 122.770 119.914 -0.001 0.000 2.623 64 V HA 0.297 4.436 4.120 0.031 0.000 0.304 64 V C -0.141 175.958 176.094 0.007 0.000 1.054 64 V CA -0.619 61.677 62.300 -0.007 0.000 0.882 64 V CB 1.965 33.778 31.823 -0.016 0.000 1.002 64 V HN 0.460 nan 8.190 nan 0.000 0.424 65 E N 3.994 124.202 120.200 0.012 0.000 2.134 65 E HA 0.684 5.053 4.350 0.031 0.000 0.278 65 E C -1.083 175.545 176.600 0.046 0.000 0.959 65 E CA -0.308 56.112 56.400 0.034 0.000 0.783 65 E CB 1.210 30.926 29.700 0.027 0.000 1.095 65 E HN 0.609 nan 8.360 nan 0.000 0.399 69 H N 1.131 120.258 119.070 0.094 0.000 2.467 69 H HA 0.594 5.169 4.556 0.032 0.000 0.326 69 H C -0.112 175.240 175.328 0.041 0.000 1.094 69 H CA -0.130 55.971 56.048 0.088 0.000 1.253 69 H CB 1.413 31.269 29.762 0.157 0.000 1.439 69 H HN -0.033 nan 8.280 nan 0.000 0.479 70 K N 1.819 122.288 120.400 0.115 0.000 2.205 70 K HA 0.672 5.011 4.320 0.031 0.000 0.279 70 K C -0.630 176.003 176.600 0.055 0.000 1.027 70 K CA -0.496 55.830 56.287 0.064 0.000 0.932 70 K CB 1.208 33.731 32.500 0.038 0.000 1.032 70 K HN 0.663 nan 8.250 nan 0.000 0.466 71 A N 3.317 126.154 122.820 0.029 0.000 2.515 71 A HA 0.756 5.095 4.320 0.031 0.000 0.296 71 A C -1.127 176.465 177.584 0.013 0.000 1.094 71 A CA -0.810 51.235 52.037 0.012 0.000 0.718 71 A CB 0.963 19.955 19.000 -0.014 0.000 1.307 71 A HN 0.680 nan 8.150 nan 0.000 0.408 72 I N 1.234 121.814 120.570 0.016 0.000 2.497 72 I HA 0.624 4.813 4.170 0.031 0.000 0.284 72 I C 0.377 176.510 176.117 0.025 0.000 1.060 72 I CA -0.106 61.207 61.300 0.021 0.000 1.071 72 I CB 2.005 40.021 38.000 0.026 0.000 1.216 72 I HN 0.976 nan 8.210 nan 0.000 0.442 73 G N 3.237 112.053 108.800 0.027 0.000 2.570 73 G HA2 0.375 4.354 3.960 0.031 0.000 0.310 73 G HA3 0.375 4.354 3.960 0.031 0.000 0.310 73 G C -1.230 173.698 174.900 0.045 0.000 1.266 73 G CA -0.424 44.697 45.100 0.034 0.000 0.825 73 G HN 0.266 nan 8.290 nan 0.000 0.483 74 T N 0.380 114.963 114.554 0.049 0.000 2.884 74 T HA 0.510 4.879 4.350 0.031 0.000 0.298 74 T C -0.271 174.467 174.700 0.062 0.000 0.998 74 T CA 0.080 62.222 62.100 0.069 0.000 1.124 74 T CB 1.249 70.155 68.868 0.063 0.000 0.931 74 T HN 0.526 nan 8.240 nan 0.000 0.531 75 V N 5.069 125.041 119.914 0.097 0.000 2.531 75 V HA 0.428 4.567 4.120 0.031 0.000 0.301 75 V C -0.277 175.897 176.094 0.133 0.000 1.034 75 V CA -0.902 61.443 62.300 0.075 0.000 0.865 75 V CB 1.648 33.490 31.823 0.030 0.000 0.995 75 V HN 0.713 nan 8.190 nan 0.000 0.424 76 L N 4.980 126.252 121.223 0.083 0.000 2.309 76 L HA 0.698 5.057 4.340 0.031 0.000 0.282 76 L C -0.614 176.290 176.870 0.056 0.000 1.036 76 L CA -0.786 54.105 54.840 0.086 0.000 0.806 76 L CB 1.773 43.858 42.059 0.045 0.000 1.220 76 L HN 0.334 nan 8.230 nan 0.000 0.429 77 V N 2.051 122.004 119.914 0.065 0.000 2.448 77 V HA 0.938 5.077 4.120 0.031 0.000 0.295 77 V C 0.352 176.421 176.094 -0.041 0.000 1.025 77 V CA -0.229 62.076 62.300 0.008 0.000 0.859 77 V CB 1.321 33.162 31.823 0.029 0.000 0.988 77 V HN 1.014 nan 8.190 nan 0.000 0.431 78 G N 5.106 113.880 108.800 -0.044 0.000 2.342 78 G HA2 0.429 4.408 3.960 0.031 0.000 0.297 78 G HA3 0.429 4.408 3.960 0.031 0.000 0.297 78 G C -3.157 171.721 174.900 -0.036 0.000 1.313 78 G CA -0.531 44.540 45.100 -0.047 0.000 0.830 78 G HN 0.388 nan 8.290 nan 0.000 0.506 79 P HA 0.181 nan 4.420 nan 0.000 0.225 79 P C 0.306 177.592 177.300 -0.024 0.000 1.768 79 P CA 0.267 63.354 63.100 -0.021 0.000 0.943 79 P CB -0.144 31.549 31.700 -0.010 0.000 1.936 80 T N 2.106 116.641 114.554 -0.032 0.000 2.907 80 T HA 0.220 4.589 4.350 0.031 0.000 0.298 80 T C -0.980 173.698 174.700 -0.037 0.000 1.017 80 T CA -1.621 60.454 62.100 -0.041 0.000 1.118 80 T CB 0.497 69.338 68.868 -0.045 0.000 0.948 80 T HN 0.077 nan 8.240 nan 0.000 0.531 81 P HA 0.097 nan 4.420 nan 0.000 0.221 81 P C -0.235 177.045 177.300 -0.032 0.000 1.150 81 P CA 0.498 63.576 63.100 -0.037 0.000 0.800 81 P CB 0.189 31.853 31.700 -0.060 0.000 0.787 82 V N 0.515 120.404 119.914 -0.042 0.000 2.808 82 V HA 0.235 4.374 4.120 0.031 0.000 0.308 82 V C -0.379 175.691 176.094 -0.039 0.000 1.099 82 V CA -1.083 61.195 62.300 -0.037 0.000 0.920 82 V CB 2.024 33.821 31.823 -0.043 0.000 1.014 82 V HN -0.106 nan 8.190 nan 0.000 0.425 83 N N 4.838 123.517 118.700 -0.034 0.000 2.483 83 N HA 0.411 5.170 4.740 0.031 0.000 0.264 83 N C -0.464 175.022 175.510 -0.041 0.000 1.197 83 N CA 0.118 53.147 53.050 -0.036 0.000 0.927 83 N CB 0.930 39.397 38.487 -0.033 0.000 1.065 83 N HN 0.787 nan 8.380 nan 0.000 0.461 84 I N -1.135 119.408 120.570 -0.045 0.000 2.582 84 I HA 0.488 4.677 4.170 0.031 0.000 0.292 84 I C -0.786 175.298 176.117 -0.056 0.000 1.066 84 I CA -1.018 60.250 61.300 -0.052 0.000 1.053 84 I CB 1.803 39.768 38.000 -0.057 0.000 1.241 84 I HN 0.049 nan 8.210 nan 0.000 0.421 85 I N 5.109 125.638 120.570 -0.068 0.000 2.304 85 I HA 0.482 4.671 4.170 0.031 0.000 0.291 85 I C 0.914 176.974 176.117 -0.094 0.000 1.018 85 I CA 0.167 61.417 61.300 -0.083 0.000 1.260 85 I CB 0.599 38.536 38.000 -0.106 0.000 1.390 85 I HN 0.901 nan 8.210 nan 0.000 0.475 86 G N 5.798 114.548 108.800 -0.083 0.000 2.642 86 G HA2 0.410 4.389 3.960 0.031 0.000 0.291 86 G HA3 0.410 4.389 3.960 0.031 0.000 0.291 86 G C 0.835 175.676 174.900 -0.099 0.000 1.345 86 G CA -0.532 44.519 45.100 -0.082 0.000 1.043 86 G HN 0.556 nan 8.290 nan 0.000 0.528 87 R N 0.152 120.600 120.500 -0.087 0.000 2.120 87 R HA -0.122 4.237 4.340 0.031 0.000 0.234 87 R C 2.424 178.662 176.300 -0.104 0.000 1.123 87 R CA 1.380 57.416 56.100 -0.108 0.000 0.975 87 R CB -0.190 30.064 30.300 -0.077 0.000 0.866 87 R HN 0.694 nan 8.270 nan 0.000 0.446 88 N N 1.382 120.047 118.700 -0.057 0.000 2.149 88 N HA -0.205 4.554 4.740 0.031 0.000 0.188 88 N C 1.529 177.002 175.510 -0.061 0.000 1.019 88 N CA 1.557 54.588 53.050 -0.032 0.000 0.857 88 N CB -0.275 38.211 38.487 -0.002 0.000 0.997 88 N HN 0.301 nan 8.380 nan 0.000 0.426 89 L N -0.246 120.923 121.223 -0.089 0.000 2.408 89 L HA 0.212 4.571 4.340 0.031 0.000 0.215 89 L C 2.476 179.234 176.870 -0.186 0.000 1.081 89 L CA -0.012 54.762 54.840 -0.110 0.000 0.840 89 L CB -0.153 41.851 42.059 -0.092 0.000 1.002 89 L HN -0.005 nan 8.230 nan 0.000 0.468 90 L N 0.242 121.330 121.223 -0.225 0.000 2.042 90 L HA -0.195 4.164 4.340 0.031 0.000 0.210 90 L C 2.848 179.513 176.870 -0.342 0.000 1.076 90 L CA 2.009 56.661 54.840 -0.314 0.000 0.749 90 L CB -1.046 40.843 42.059 -0.285 0.000 0.893 90 L HN 0.449 nan 8.230 nan 0.000 0.432 91 T N -3.306 111.037 114.554 -0.352 0.000 2.833 91 T HA -0.241 4.128 4.350 0.031 0.000 0.269 91 T C 1.748 176.229 174.700 -0.366 0.000 1.054 91 T CA 1.085 62.871 62.100 -0.524 0.000 1.135 91 T CB -0.306 68.109 68.868 -0.755 0.000 0.869 91 T HN 0.394 nan 8.240 nan 0.000 0.466 92 Q N 0.894 120.564 119.800 -0.216 0.000 2.224 92 Q HA 0.099 4.458 4.340 0.031 0.000 0.203 92 Q C 2.307 178.256 176.000 -0.086 0.000 0.970 92 Q CA 1.317 57.058 55.803 -0.103 0.000 0.865 92 Q CB -0.386 28.320 28.738 -0.053 0.000 0.922 92 Q HN 0.860 nan 8.270 nan 0.000 0.445 93 I N -3.727 116.747 120.570 -0.160 0.000 3.875 93 I HA 0.366 4.555 4.170 0.031 0.000 0.329 93 I C 0.725 176.759 176.117 -0.138 0.000 1.295 93 I CA 0.128 61.344 61.300 -0.141 0.000 1.129 93 I CB -0.144 37.685 38.000 -0.285 0.000 1.008 93 I HN 0.063 nan 8.210 nan 0.000 0.413 97 L N 1.999 123.225 121.223 0.006 0.000 2.307 97 L HA 0.615 4.974 4.340 0.031 0.000 0.282 97 L C 0.057 176.985 176.870 0.096 0.000 1.051 97 L CA -0.808 54.057 54.840 0.042 0.000 0.804 97 L CB 1.013 43.106 42.059 0.057 0.000 1.197 97 L HN 0.640 nan 8.230 nan 0.000 0.431 98 N N 2.347 121.114 118.700 0.112 0.000 2.249 98 N HA 0.458 5.216 4.740 0.031 0.000 0.296 98 N C -1.090 174.561 175.510 0.235 0.000 1.051 98 N CA -0.551 52.594 53.050 0.158 0.000 0.815 98 N CB 2.429 40.964 38.487 0.081 0.000 1.487 98 N HN 0.168 nan 8.380 nan 0.000 0.475 102 G N -0.702 108.136 108.800 0.062 0.000 2.192 102 G HA2 0.073 4.052 3.960 0.031 0.000 0.193 102 G HA3 0.073 4.052 3.960 0.031 0.000 0.193 102 G C 1.203 176.136 174.900 0.055 0.000 0.999 102 G CA 0.908 46.041 45.100 0.055 0.000 0.659 102 G HN 1.384 nan 8.290 nan 0.000 0.503 103 G N 0.085 108.926 108.800 0.068 0.000 2.777 103 G HA2 0.513 4.492 3.960 0.031 0.000 0.211 103 G HA3 0.513 4.492 3.960 0.031 0.000 0.211 103 G C 0.931 175.878 174.900 0.078 0.000 1.149 103 G CA 1.245 46.385 45.100 0.067 0.000 0.785 103 G HN 1.149 nan 8.290 nan 0.000 0.536 104 G N 0.098 108.958 108.800 0.100 0.000 2.828 104 G HA2 0.607 4.586 3.960 0.031 0.000 0.244 104 G HA3 0.607 4.586 3.960 0.031 0.000 0.244 104 G C -2.474 172.421 174.900 -0.008 0.000 1.365 104 G CA -1.088 44.067 45.100 0.092 0.000 1.041 104 G HN 0.040 nan 8.290 nan 0.000 0.560 105 P HA 0.103 nan 4.420 nan 0.000 0.269 105 P C -0.836 176.386 177.300 -0.130 0.000 1.209 105 P CA 0.078 63.051 63.100 -0.211 0.000 0.776 105 P CB 0.976 32.424 31.700 -0.420 0.000 0.876 106 Q N 2.001 121.764 119.800 -0.062 0.000 2.271 106 Q HA 0.508 4.867 4.340 0.031 0.000 0.258 106 Q C -1.065 174.923 176.000 -0.020 0.000 0.936 106 Q CA -0.611 55.186 55.803 -0.010 0.000 0.909 106 Q CB 0.649 29.393 28.738 0.010 0.000 1.253 106 Q HN 0.400 nan 8.270 nan 0.000 0.440 107 I N 4.090 124.663 120.570 0.005 0.000 2.382 107 I HA 0.252 4.441 4.170 0.031 0.000 0.286 107 I C 0.366 176.483 176.117 0.001 0.000 1.002 107 I CA -0.722 60.582 61.300 0.007 0.000 1.135 107 I CB 1.765 39.780 38.000 0.025 0.000 1.288 107 I HN 0.730 nan 8.210 nan 0.000 0.448 108 T N 3.635 118.194 114.554 0.008 0.000 2.816 108 T HA 0.480 4.849 4.350 0.031 0.000 0.282 108 T C 0.435 175.091 174.700 -0.073 0.000 0.993 108 T CA -0.542 61.530 62.100 -0.047 0.000 0.994 108 T CB 1.365 70.256 68.868 0.038 0.000 1.025 108 T HN 0.489 nan 8.240 nan 0.000 0.529 109 L N -0.316 120.773 121.223 -0.224 0.000 3.168 109 L HA 0.330 4.688 4.340 0.031 0.000 0.277 109 L C 1.133 177.922 176.870 -0.135 0.000 1.245 109 L CA -0.578 54.159 54.840 -0.171 0.000 1.035 109 L CB -0.139 41.791 42.059 -0.215 0.000 1.399 109 L HN 0.774 nan 8.230 nan 0.000 0.580 110 W N 1.842 123.131 121.300 -0.017 0.000 2.363 110 W HA -0.119 4.558 4.660 0.029 0.000 0.296 110 W C 1.428 177.939 176.519 -0.013 0.000 1.212 110 W CA 0.555 57.891 57.345 -0.015 0.000 1.260 110 W CB 0.160 29.614 29.460 -0.011 0.000 1.131 110 W HN 0.121 nan 8.180 nan 0.000 0.530 111 K N -0.086 120.447 120.400 0.221 0.000 2.346 111 K HA 0.521 4.860 4.320 0.031 0.000 0.238 111 K C -0.200 176.437 176.600 0.062 0.000 1.039 111 K CA -0.991 55.367 56.287 0.117 0.000 0.861 111 K CB 0.863 33.422 32.500 0.097 0.000 1.278 111 K HN -0.269 nan 8.250 nan 0.000 0.460 112 R N 1.253 121.777 120.500 0.039 0.000 2.585 112 R HA 0.055 4.414 4.340 0.031 0.000 0.275 112 R C -1.915 174.396 176.300 0.019 0.000 1.018 112 R CA -1.124 54.987 56.100 0.018 0.000 1.072 112 R CB -0.057 30.250 30.300 0.012 0.000 0.953 112 R HN 0.490 nan 8.270 nan 0.000 0.419 113 P HA 0.082 nan 4.420 nan 0.000 0.238 113 P C -0.735 176.577 177.300 0.019 0.000 1.794 113 P CA 0.190 63.299 63.100 0.016 0.000 1.088 113 P CB 0.147 31.853 31.700 0.011 0.000 1.923 114 L N 3.443 124.677 121.223 0.019 0.000 2.289 114 L HA 0.527 4.886 4.340 0.031 0.000 0.285 114 L C 0.864 177.746 176.870 0.020 0.000 1.049 114 L CA -0.823 54.028 54.840 0.017 0.000 0.804 114 L CB 1.673 43.740 42.059 0.012 0.000 1.195 114 L HN 0.127 nan 8.230 nan 0.000 0.428 115 V N -0.721 119.209 119.914 0.027 0.000 3.160 115 V HA 0.603 4.742 4.120 0.031 0.000 0.310 115 V C -0.140 175.971 176.094 0.028 0.000 1.181 115 V CA -0.680 61.638 62.300 0.030 0.000 1.047 115 V CB 1.947 33.806 31.823 0.059 0.000 1.068 115 V HN 0.620 nan 8.190 nan 0.000 0.441 116 T N 3.877 118.446 114.554 0.026 0.000 2.817 116 T HA 0.672 5.041 4.350 0.031 0.000 0.293 116 T C -0.001 174.721 174.700 0.036 0.000 0.964 116 T CA 0.141 62.255 62.100 0.023 0.000 1.085 116 T CB 0.352 69.230 68.868 0.016 0.000 0.921 116 T HN 0.924 nan 8.240 nan 0.000 0.502 117 I N 0.338 120.924 120.570 0.027 0.000 2.846 117 I HA 0.784 4.972 4.170 0.031 0.000 0.307 117 I C -0.422 175.704 176.117 0.016 0.000 1.053 117 I CA -1.482 59.835 61.300 0.029 0.000 1.050 117 I CB 2.203 40.216 38.000 0.022 0.000 1.239 117 I HN 0.397 nan 8.210 nan 0.000 0.439 118 R N 4.571 125.080 120.500 0.015 0.000 2.480 118 R HA 0.783 5.142 4.340 0.031 0.000 0.306 118 R C -1.856 174.442 176.300 -0.004 0.000 0.958 118 R CA -0.686 55.416 56.100 0.004 0.000 0.861 118 R CB 1.951 32.255 30.300 0.007 0.000 1.171 118 R HN 0.930 nan 8.270 nan 0.000 0.445 119 I N 2.930 123.490 120.570 -0.017 0.000 2.644 119 I HA 0.350 4.539 4.170 0.031 0.000 0.291 119 I C 0.348 176.438 176.117 -0.044 0.000 1.180 119 I CA 0.094 61.375 61.300 -0.031 0.000 1.040 119 I CB 2.043 40.018 38.000 -0.042 0.000 1.255 119 I HN 0.893 nan 8.210 nan 0.000 0.422 120 G N 4.563 113.334 108.800 -0.049 0.000 2.258 120 G HA2 -0.139 3.839 3.960 0.031 0.000 0.274 120 G HA3 -0.139 3.839 3.960 0.031 0.000 0.274 120 G C 1.063 175.942 174.900 -0.036 0.000 1.021 120 G CA 0.569 45.636 45.100 -0.054 0.000 0.798 120 G HN 2.162 nan 8.290 nan 0.000 0.507 121 G N -2.230 106.555 108.800 -0.024 0.000 2.162 121 G HA2 -0.245 3.734 3.960 0.031 0.000 0.260 121 G HA3 -0.245 3.734 3.960 0.031 0.000 0.260 121 G C 0.190 175.079 174.900 -0.017 0.000 0.976 121 G CA 1.076 46.166 45.100 -0.017 0.000 0.655 121 G HN 1.101 nan 8.290 nan 0.000 0.533 122 Q N -0.566 119.221 119.800 -0.022 0.000 2.306 122 Q HA 0.671 5.030 4.340 0.031 0.000 0.265 122 Q C 0.124 176.115 176.000 -0.015 0.000 1.022 122 Q CA -0.685 55.106 55.803 -0.019 0.000 0.853 122 Q CB 2.122 30.844 28.738 -0.027 0.000 1.327 122 Q HN 0.352 nan 8.270 nan 0.000 0.449 123 L N 1.891 123.108 121.223 -0.010 0.000 2.325 123 L HA 0.520 4.879 4.340 0.031 0.000 0.279 123 L C -0.015 176.851 176.870 -0.007 0.000 1.054 123 L CA -0.228 54.609 54.840 -0.006 0.000 0.804 123 L CB 0.874 42.931 42.059 -0.003 0.000 1.200 123 L HN 0.392 nan 8.230 nan 0.000 0.436 124 K N 1.698 122.095 120.400 -0.004 0.000 2.533 124 K HA 0.389 4.728 4.320 0.031 0.000 0.272 124 K C -1.361 175.239 176.600 0.000 0.000 0.985 124 K CA -0.907 55.377 56.287 -0.006 0.000 0.876 124 K CB 2.752 35.245 32.500 -0.012 0.000 1.452 124 K HN 0.440 nan 8.250 nan 0.000 0.439 125 E N 0.712 120.912 120.200 -0.000 0.000 2.231 125 E HA 0.598 4.966 4.350 0.031 0.000 0.277 125 E C -1.514 175.088 176.600 0.002 0.000 0.999 125 E CA -0.571 55.831 56.400 0.004 0.000 0.827 125 E CB 1.396 31.097 29.700 0.003 0.000 1.101 125 E HN 0.606 nan 8.360 nan 0.000 0.393 126 A N 3.633 126.457 122.820 0.007 0.000 2.539 126 A HA 0.491 4.830 4.320 0.031 0.000 0.296 126 A C -1.776 175.811 177.584 0.005 0.000 1.073 126 A CA -0.773 51.265 52.037 0.002 0.000 0.700 126 A CB 1.272 20.273 19.000 0.002 0.000 1.296 126 A HN 0.562 nan 8.150 nan 0.000 0.405 127 L N 1.708 122.928 121.223 -0.004 0.000 2.276 127 L HA 0.513 4.872 4.340 0.031 0.000 0.286 127 L C -0.628 176.235 176.870 -0.012 0.000 1.061 127 L CA -0.202 54.634 54.840 -0.007 0.000 0.807 127 L CB 0.579 42.627 42.059 -0.018 0.000 1.177 127 L HN 0.580 nan 8.230 nan 0.000 0.429 128 L N 5.032 126.254 121.223 -0.003 0.000 2.385 128 L HA 0.241 4.600 4.340 0.031 0.000 0.281 128 L C -0.412 176.435 176.870 -0.038 0.000 1.106 128 L CA -0.001 54.829 54.840 -0.016 0.000 0.856 128 L CB 0.212 42.280 42.059 0.014 0.000 1.186 128 L HN 0.595 nan 8.230 nan 0.000 0.453 129 D N 1.946 122.313 120.400 -0.055 0.000 2.446 129 D HA 0.108 4.767 4.640 0.031 0.000 0.251 129 D C 1.166 177.421 176.300 -0.074 0.000 1.137 129 D CA -0.424 53.539 54.000 -0.061 0.000 0.890 129 D CB 1.362 42.127 40.800 -0.058 0.000 1.071 129 D HN 0.563 nan 8.370 nan 0.000 0.528 130 T N -0.316 114.191 114.554 -0.078 0.000 3.072 130 T HA 0.032 4.401 4.350 0.031 0.000 0.266 130 T C 1.668 176.324 174.700 -0.074 0.000 1.127 130 T CA 0.579 62.628 62.100 -0.085 0.000 1.107 130 T CB 0.068 68.887 68.868 -0.081 0.000 0.910 130 T HN 0.297 nan 8.240 nan 0.000 0.513 131 G N 0.545 109.304 108.800 -0.069 0.000 3.088 131 G HA2 0.513 4.492 3.960 0.031 0.000 0.212 131 G HA3 0.513 4.492 3.960 0.031 0.000 0.212 131 G C 0.356 175.218 174.900 -0.064 0.000 1.173 131 G CA -0.017 45.044 45.100 -0.065 0.000 0.779 131 G HN 0.803 nan 8.290 nan 0.000 0.540 132 A N 0.211 122.992 122.820 -0.065 0.000 2.303 132 A HA 0.554 4.893 4.320 0.031 0.000 0.320 132 A C 0.532 178.083 177.584 -0.055 0.000 1.192 132 A CA -0.505 51.496 52.037 -0.061 0.000 0.821 132 A CB 1.031 19.995 19.000 -0.060 0.000 1.188 132 A HN 0.023 nan 8.150 nan 0.000 0.492 133 D N 0.819 121.194 120.400 -0.043 0.000 2.178 133 D HA -0.014 4.644 4.640 0.031 0.000 0.202 133 D C -0.028 176.255 176.300 -0.028 0.000 0.974 133 D CA 1.587 55.568 54.000 -0.031 0.000 0.841 133 D CB 0.299 41.091 40.800 -0.013 0.000 0.953 133 D HN 0.608 nan 8.370 nan 0.000 0.478 134 D N -1.123 119.262 120.400 -0.025 0.000 2.493 134 D HA 0.303 4.962 4.640 0.031 0.000 0.239 134 D C -0.431 175.856 176.300 -0.022 0.000 1.049 134 D CA -0.374 53.618 54.000 -0.014 0.000 1.008 134 D CB 1.600 42.403 40.800 0.004 0.000 1.398 134 D HN -0.288 nan 8.370 nan 0.000 0.513 135 T N 0.382 114.929 114.554 -0.012 0.000 2.795 135 T HA 0.520 4.889 4.350 0.031 0.000 0.282 135 T C -0.337 174.361 174.700 -0.004 0.000 0.980 135 T CA -0.501 61.590 62.100 -0.015 0.000 1.012 135 T CB 1.058 69.918 68.868 -0.014 0.000 0.936 135 T HN 0.036 nan 8.240 nan 0.000 0.457 136 V N 5.211 125.118 119.914 -0.012 0.000 2.482 136 V HA 0.498 4.636 4.120 0.031 0.000 0.295 136 V C -0.679 175.406 176.094 -0.015 0.000 1.026 136 V CA -0.918 61.377 62.300 -0.008 0.000 0.856 136 V CB 1.508 33.322 31.823 -0.016 0.000 1.001 136 V HN 0.720 nan 8.190 nan 0.000 0.424 137 I N 2.491 123.052 120.570 -0.015 0.000 2.530 137 I HA 0.511 4.699 4.170 0.031 0.000 0.297 137 I C 0.461 176.561 176.117 -0.029 0.000 1.011 137 I CA -0.770 60.514 61.300 -0.026 0.000 1.107 137 I CB 1.921 39.898 38.000 -0.038 0.000 1.285 137 I HN 0.576 nan 8.210 nan 0.000 0.436 138 E N 3.494 123.676 120.200 -0.030 0.000 2.418 138 E HA 0.012 4.381 4.350 0.031 0.000 0.261 138 E C 0.239 176.816 176.600 -0.038 0.000 1.070 138 E CA -0.067 56.316 56.400 -0.028 0.000 0.931 138 E CB 0.703 30.390 29.700 -0.023 0.000 0.954 138 E HN 0.352 nan 8.360 nan 0.000 0.439 142 L N 1.593 122.708 121.223 -0.179 0.000 2.513 142 L HA 0.253 4.612 4.340 0.031 0.000 0.272 142 L C -1.501 175.300 176.870 -0.115 0.000 1.187 142 L CA -0.879 53.789 54.840 -0.287 0.000 0.895 142 L CB 0.214 41.811 42.059 -0.771 0.000 1.147 142 L HN 0.128 nan 8.230 nan 0.000 0.483 143 P HA 0.539 nan 4.420 nan 0.000 0.276 143 P C -0.147 177.272 177.300 0.197 0.000 1.244 143 P CA -0.132 63.022 63.100 0.090 0.000 0.801 143 P CB 1.345 33.077 31.700 0.054 0.000 1.006 147 K N 1.242 121.675 120.400 0.056 0.000 2.375 147 K HA 0.671 5.010 4.320 0.031 0.000 0.249 147 K C -2.748 173.999 176.600 0.245 0.000 0.942 147 K CA -1.825 54.464 56.287 0.002 0.000 0.806 147 K CB 2.820 35.291 32.500 -0.048 0.000 1.227 147 K HN -0.038 nan 8.250 nan 0.000 0.430 148 P HA 0.078 nan 4.420 nan 0.000 0.269 148 P C -1.156 176.222 177.300 0.128 0.000 1.209 148 P CA -0.103 63.144 63.100 0.244 0.000 0.776 148 P CB 0.954 32.770 31.700 0.193 0.000 0.876 152 G N 1.313 109.817 108.800 -0.494 0.000 2.658 152 G HA2 0.944 4.923 3.960 0.031 0.000 0.292 152 G HA3 0.944 4.923 3.960 0.031 0.000 0.292 152 G C -0.691 173.875 174.900 -0.557 0.000 1.320 152 G CA -0.470 43.969 45.100 -1.101 0.000 0.933 152 G HN 1.401 nan 8.290 nan 0.000 0.476 153 G N -1.140 107.368 108.800 -0.485 0.000 2.474 153 G HA2 0.388 4.367 3.960 0.031 0.000 0.234 153 G HA3 0.388 4.367 3.960 0.031 0.000 0.234 153 G C -1.021 173.745 174.900 -0.223 0.000 1.204 153 G CA -0.868 44.065 45.100 -0.278 0.000 0.939 153 G HN 0.726 nan 8.290 nan 0.000 0.491 154 I N 2.018 122.487 120.570 -0.168 0.000 2.668 154 I HA 0.310 4.499 4.170 0.031 0.000 0.285 154 I C 1.574 177.604 176.117 -0.145 0.000 1.168 154 I CA 2.207 63.423 61.300 -0.140 0.000 1.424 154 I CB 0.757 38.676 38.000 -0.135 0.000 1.377 154 I HN 1.460 nan 8.210 nan 0.000 0.560 155 G N 3.504 112.245 108.800 -0.098 0.000 2.234 155 G HA2 -0.036 3.943 3.960 0.031 0.000 0.235 155 G HA3 -0.036 3.943 3.960 0.031 0.000 0.235 155 G C 0.529 175.414 174.900 -0.024 0.000 0.997 155 G CA -0.245 44.820 45.100 -0.059 0.000 0.623 155 G HN 1.537 nan 8.290 nan 0.000 0.514 156 G N -1.194 107.562 108.800 -0.072 0.000 2.295 156 G HA2 0.401 4.380 3.960 0.031 0.000 0.195 156 G HA3 0.401 4.380 3.960 0.031 0.000 0.195 156 G C -0.620 174.192 174.900 -0.147 0.000 1.269 156 G CA -0.088 45.014 45.100 0.004 0.000 1.170 156 G HN 1.126 nan 8.290 nan 0.000 0.511 157 F N 0.872 120.820 119.950 -0.004 0.000 2.538 157 F HA 0.830 5.376 4.527 0.032 0.000 0.325 157 F C 0.911 176.711 175.800 0.000 0.000 1.066 157 F CA -0.498 57.500 58.000 -0.002 0.000 0.946 157 F CB 1.905 40.906 39.000 0.002 0.000 1.199 157 F HN 0.660 nan 8.300 nan 0.000 0.473 158 I N -0.827 119.850 120.570 0.178 0.000 2.785 158 I HA 0.587 4.776 4.170 0.031 0.000 0.302 158 I C -1.099 175.089 176.117 0.119 0.000 1.069 158 I CA -1.110 60.256 61.300 0.111 0.000 1.045 158 I CB 2.221 40.248 38.000 0.046 0.000 1.236 158 I HN 0.454 nan 8.210 nan 0.000 0.429 159 K N 3.828 124.277 120.400 0.082 0.000 2.172 159 K HA 0.681 5.020 4.320 0.031 0.000 0.276 159 K C -0.827 175.797 176.600 0.041 0.000 1.013 159 K CA -0.574 55.754 56.287 0.069 0.000 0.913 159 K CB 1.544 34.079 32.500 0.058 0.000 1.055 159 K HN 0.682 nan 8.250 nan 0.000 0.461 160 V N 0.541 120.481 119.914 0.042 0.000 3.160 160 V HA 0.624 4.763 4.120 0.031 0.000 0.310 160 V C -1.161 174.931 176.094 -0.004 0.000 1.181 160 V CA -1.261 61.044 62.300 0.009 0.000 1.047 160 V CB 1.871 33.711 31.823 0.028 0.000 1.068 160 V HN 0.769 nan 8.190 nan 0.000 0.441 161 R N 1.489 121.940 120.500 -0.081 0.000 2.338 161 R HA 0.490 4.849 4.340 0.031 0.000 0.317 161 R C -0.729 175.562 176.300 -0.015 0.000 0.968 161 R CA -0.453 55.550 56.100 -0.163 0.000 0.849 161 R CB 1.888 31.737 30.300 -0.753 0.000 1.128 161 R HN 0.896 nan 8.270 nan 0.000 0.448 162 Q N 3.475 123.307 119.800 0.054 0.000 2.296 162 Q HA 0.206 4.565 4.340 0.031 0.000 0.257 162 Q C -1.427 174.585 176.000 0.020 0.000 0.942 162 Q CA -0.343 55.511 55.803 0.084 0.000 0.939 162 Q CB 0.697 29.488 28.738 0.088 0.000 1.198 162 Q HN 0.502 nan 8.270 nan 0.000 0.429 163 Y N 2.172 122.541 120.300 0.115 0.000 2.377 163 Y HA 0.342 4.911 4.550 0.030 0.000 0.339 163 Y C -0.261 175.686 175.900 0.078 0.000 1.011 163 Y CA -0.785 57.385 58.100 0.118 0.000 1.093 163 Y CB 1.686 40.196 38.460 0.082 0.000 1.201 163 Y HN 0.612 nan 8.280 nan 0.000 0.455 164 D N 1.839 122.368 120.400 0.214 0.000 2.268 164 D HA 0.195 4.854 4.640 0.031 0.000 0.249 164 D C -0.357 176.016 176.300 0.121 0.000 1.008 164 D CA -0.260 53.821 54.000 0.136 0.000 0.939 164 D CB 1.153 42.008 40.800 0.092 0.000 1.170 164 D HN 0.481 nan 8.370 nan 0.000 0.468 165 Q N -0.027 119.825 119.800 0.086 0.000 2.453 165 Q HA -0.167 4.192 4.340 0.031 0.000 0.294 165 Q C -0.504 175.533 176.000 0.062 0.000 1.295 165 Q CA 0.622 56.465 55.803 0.066 0.000 0.853 165 Q CB -1.209 27.566 28.738 0.060 0.000 1.193 165 Q HN 0.404 nan 8.270 nan 0.000 0.461 166 I N 1.890 122.496 120.570 0.059 0.000 2.325 166 I HA 0.235 4.424 4.170 0.031 0.000 0.291 166 I C -1.760 174.369 176.117 0.019 0.000 1.019 166 I CA -2.373 58.945 61.300 0.031 0.000 1.302 166 I CB 0.526 38.532 38.000 0.011 0.000 1.401 166 I HN -0.124 nan 8.210 nan 0.000 0.485 167 P HA 0.223 nan 4.420 nan 0.000 0.271 167 P C -0.680 176.624 177.300 0.006 0.000 1.216 167 P CA -0.116 62.992 63.100 0.014 0.000 0.771 167 P CB 0.947 32.655 31.700 0.013 0.000 0.864 168 V N 2.799 122.721 119.914 0.013 0.000 2.577 168 V HA 0.229 4.368 4.120 0.031 0.000 0.294 168 V C 0.001 176.112 176.094 0.029 0.000 1.052 168 V CA -0.586 61.721 62.300 0.012 0.000 0.891 168 V CB 1.565 33.392 31.823 0.006 0.000 1.017 168 V HN 0.497 nan 8.190 nan 0.000 0.436 169 E N 4.195 124.415 120.200 0.033 0.000 2.259 169 E HA 0.663 5.032 4.350 0.031 0.000 0.281 169 E C -0.999 175.647 176.600 0.076 0.000 1.027 169 E CA -0.229 56.205 56.400 0.056 0.000 0.838 169 E CB 1.160 30.884 29.700 0.041 0.000 1.066 169 E HN 0.612 nan 8.360 nan 0.000 0.401 173 H N 1.580 120.710 119.070 0.100 0.000 2.517 173 H HA 0.530 5.105 4.556 0.032 0.000 0.317 173 H C 0.126 175.491 175.328 0.061 0.000 1.080 173 H CA 0.002 56.110 56.048 0.100 0.000 1.301 173 H CB 1.137 30.999 29.762 0.167 0.000 1.425 173 H HN -0.002 nan 8.280 nan 0.000 0.471 174 K N 2.056 122.525 120.400 0.116 0.000 2.218 174 K HA 0.662 5.001 4.320 0.031 0.000 0.276 174 K C -0.460 176.184 176.600 0.073 0.000 1.022 174 K CA -0.475 55.856 56.287 0.074 0.000 0.946 174 K CB 1.186 33.712 32.500 0.043 0.000 1.000 174 K HN 0.668 nan 8.250 nan 0.000 0.468 175 A N 2.826 125.676 122.820 0.050 0.000 2.594 175 A HA 0.790 5.129 4.320 0.031 0.000 0.291 175 A C -1.628 175.973 177.584 0.028 0.000 1.105 175 A CA -0.766 51.291 52.037 0.034 0.000 0.694 175 A CB 1.343 20.350 19.000 0.012 0.000 1.291 175 A HN 0.746 nan 8.150 nan 0.000 0.410 176 I N 0.006 120.592 120.570 0.028 0.000 2.649 176 I HA 0.673 4.862 4.170 0.031 0.000 0.289 176 I C -0.119 176.018 176.117 0.034 0.000 1.222 176 I CA 0.662 61.981 61.300 0.030 0.000 1.046 176 I CB 1.835 39.855 38.000 0.034 0.000 1.272 176 I HN 1.491 nan 8.210 nan 0.000 0.425 177 G N 3.651 112.473 108.800 0.036 0.000 2.364 177 G HA2 0.244 4.223 3.960 0.031 0.000 0.286 177 G HA3 0.244 4.223 3.960 0.031 0.000 0.286 177 G C -1.303 173.629 174.900 0.054 0.000 1.241 177 G CA -0.513 44.612 45.100 0.043 0.000 0.887 177 G HN 0.443 nan 8.290 nan 0.000 0.484 178 T N 0.455 115.043 114.554 0.056 0.000 2.832 178 T HA 0.529 4.898 4.350 0.031 0.000 0.296 178 T C -0.243 174.499 174.700 0.070 0.000 0.968 178 T CA 0.055 62.201 62.100 0.076 0.000 1.107 178 T CB 1.262 70.172 68.868 0.070 0.000 0.916 178 T HN 0.609 nan 8.240 nan 0.000 0.517 179 V N 5.058 125.035 119.914 0.104 0.000 2.588 179 V HA 0.440 4.579 4.120 0.031 0.000 0.304 179 V C -0.302 175.876 176.094 0.141 0.000 1.042 179 V CA -0.909 61.442 62.300 0.084 0.000 0.877 179 V CB 1.782 33.627 31.823 0.037 0.000 0.996 179 V HN 0.717 nan 8.190 nan 0.000 0.425 180 L N 5.018 126.296 121.223 0.092 0.000 2.295 180 L HA 0.671 5.030 4.340 0.031 0.000 0.285 180 L C -0.653 176.259 176.870 0.069 0.000 1.035 180 L CA -0.739 54.159 54.840 0.097 0.000 0.806 180 L CB 1.768 43.861 42.059 0.057 0.000 1.214 180 L HN 0.341 nan 8.230 nan 0.000 0.426 181 V N 2.177 122.142 119.914 0.084 0.000 2.495 181 V HA 0.940 5.079 4.120 0.031 0.000 0.298 181 V C 0.372 176.456 176.094 -0.016 0.000 1.031 181 V CA -0.295 62.019 62.300 0.024 0.000 0.871 181 V CB 1.412 33.255 31.823 0.032 0.000 0.988 181 V HN 0.993 nan 8.190 nan 0.000 0.432 182 G N 4.879 113.665 108.800 -0.024 0.000 2.441 182 G HA2 0.497 4.476 3.960 0.031 0.000 0.294 182 G HA3 0.497 4.476 3.960 0.031 0.000 0.294 182 G C -3.330 171.558 174.900 -0.019 0.000 1.393 182 G CA -0.726 44.359 45.100 -0.026 0.000 0.796 182 G HN 0.404 nan 8.290 nan 0.000 0.494 183 P HA 0.235 nan 4.420 nan 0.000 0.244 183 P C -0.069 177.228 177.300 -0.006 0.000 1.769 183 P CA 0.293 63.389 63.100 -0.007 0.000 1.102 183 P CB 0.388 32.089 31.700 0.002 0.000 1.937 184 T N 3.026 117.573 114.554 -0.012 0.000 2.867 184 T HA 0.384 4.753 4.350 0.031 0.000 0.282 184 T C -1.323 173.370 174.700 -0.013 0.000 1.000 184 T CA -2.391 59.698 62.100 -0.017 0.000 1.042 184 T CB 0.883 69.737 68.868 -0.024 0.000 0.973 184 T HN 0.045 nan 8.240 nan 0.000 0.465 185 P HA 0.077 nan 4.420 nan 0.000 0.223 185 P C -0.243 177.053 177.300 -0.008 0.000 1.151 185 P CA 0.527 63.624 63.100 -0.004 0.000 0.787 185 P CB 0.107 31.804 31.700 -0.005 0.000 0.788 186 V N -0.196 119.707 119.914 -0.018 0.000 2.851 186 V HA 0.265 4.403 4.120 0.031 0.000 0.307 186 V C -0.334 175.748 176.094 -0.021 0.000 1.129 186 V CA -1.148 61.141 62.300 -0.017 0.000 0.932 186 V CB 1.972 33.783 31.823 -0.021 0.000 1.024 186 V HN -0.132 nan 8.190 nan 0.000 0.426 187 N N 3.049 121.739 118.700 -0.017 0.000 2.513 187 N HA 0.507 5.265 4.740 0.031 0.000 0.268 187 N C -0.782 174.716 175.510 -0.020 0.000 1.180 187 N CA 0.160 53.199 53.050 -0.019 0.000 0.948 187 N CB 1.315 39.792 38.487 -0.015 0.000 1.083 187 N HN 0.606 nan 8.380 nan 0.000 0.455 188 I N 2.996 123.552 120.570 -0.024 0.000 2.436 188 I HA 0.294 4.483 4.170 0.031 0.000 0.289 188 I C -0.336 175.763 176.117 -0.030 0.000 1.010 188 I CA -0.734 60.548 61.300 -0.030 0.000 1.098 188 I CB 1.714 39.692 38.000 -0.037 0.000 1.266 188 I HN 0.155 nan 8.210 nan 0.000 0.434 189 I N 5.297 125.847 120.570 -0.033 0.000 2.315 189 I HA 0.419 4.608 4.170 0.031 0.000 0.291 189 I C 0.798 176.878 176.117 -0.062 0.000 1.006 189 I CA 0.017 61.292 61.300 -0.043 0.000 1.265 189 I CB 0.721 38.697 38.000 -0.039 0.000 1.387 189 I HN 0.624 nan 8.210 nan 0.000 0.475 190 G N 5.644 114.405 108.800 -0.065 0.000 2.613 190 G HA2 0.431 4.410 3.960 0.031 0.000 0.303 190 G HA3 0.431 4.410 3.960 0.031 0.000 0.303 190 G C 0.807 175.644 174.900 -0.105 0.000 1.312 190 G CA -0.544 44.511 45.100 -0.075 0.000 1.036 190 G HN 0.564 nan 8.290 nan 0.000 0.513 191 R N 0.121 120.555 120.500 -0.110 0.000 2.120 191 R HA -0.126 4.233 4.340 0.031 0.000 0.234 191 R C 2.398 178.596 176.300 -0.171 0.000 1.123 191 R CA 1.406 57.410 56.100 -0.160 0.000 0.975 191 R CB -0.166 30.049 30.300 -0.142 0.000 0.866 191 R HN 0.693 nan 8.270 nan 0.000 0.446 192 N N 1.341 119.982 118.700 -0.099 0.000 2.205 192 N HA -0.200 4.559 4.740 0.031 0.000 0.186 192 N C 1.521 176.977 175.510 -0.089 0.000 1.015 192 N CA 1.527 54.536 53.050 -0.067 0.000 0.862 192 N CB -0.247 38.229 38.487 -0.018 0.000 0.986 192 N HN 0.305 nan 8.380 nan 0.000 0.429 193 L N -0.276 120.883 121.223 -0.106 0.000 2.357 193 L HA 0.212 4.571 4.340 0.031 0.000 0.211 193 L C 2.467 179.223 176.870 -0.190 0.000 1.075 193 L CA 0.012 54.786 54.840 -0.110 0.000 0.830 193 L CB -0.193 41.824 42.059 -0.070 0.000 0.996 193 L HN -0.018 nan 8.230 nan 0.000 0.467 194 L N 0.310 121.391 121.223 -0.236 0.000 2.079 194 L HA -0.199 4.160 4.340 0.031 0.000 0.210 194 L C 2.825 179.444 176.870 -0.418 0.000 1.081 194 L CA 1.987 56.627 54.840 -0.333 0.000 0.752 194 L CB -1.007 40.870 42.059 -0.304 0.000 0.896 194 L HN 0.454 nan 8.230 nan 0.000 0.433 195 T N -3.467 110.795 114.554 -0.487 0.000 2.833 195 T HA -0.229 4.140 4.350 0.031 0.000 0.269 195 T C 1.746 176.182 174.700 -0.439 0.000 1.054 195 T CA 1.008 62.651 62.100 -0.762 0.000 1.135 195 T CB -0.300 67.744 68.868 -1.374 0.000 0.869 195 T HN 0.392 nan 8.240 nan 0.000 0.466 196 Q N 0.915 120.568 119.800 -0.246 0.000 2.224 196 Q HA 0.117 4.476 4.340 0.031 0.000 0.203 196 Q C 2.249 178.203 176.000 -0.077 0.000 0.970 196 Q CA 1.190 56.948 55.803 -0.075 0.000 0.865 196 Q CB -0.403 28.316 28.738 -0.032 0.000 0.922 196 Q HN 0.851 nan 8.270 nan 0.000 0.445 197 I N -3.815 116.638 120.570 -0.195 0.000 3.875 197 I HA 0.372 4.561 4.170 0.031 0.000 0.329 197 I C 0.709 176.631 176.117 -0.326 0.000 1.295 197 I CA 0.091 61.244 61.300 -0.245 0.000 1.129 197 I CB -0.179 37.594 38.000 -0.378 0.000 1.008 197 I HN 0.059 nan 8.210 nan 0.000 0.413 201 L N 1.786 123.004 121.223 -0.008 0.000 2.334 201 L HA 0.666 5.024 4.340 0.031 0.000 0.277 201 L C -0.185 176.734 176.870 0.081 0.000 1.075 201 L CA -0.721 54.145 54.840 0.044 0.000 0.804 201 L CB 0.997 43.100 42.059 0.072 0.000 1.174 201 L HN 0.715 nan 8.230 nan 0.000 0.438 202 N N 2.642 121.414 118.700 0.119 0.000 2.310 202 N HA 0.731 5.490 4.740 0.031 0.000 0.292 202 N C -1.220 174.417 175.510 0.212 0.000 1.049 202 N CA -0.457 52.647 53.050 0.089 0.000 0.849 202 N CB 2.070 40.581 38.487 0.040 0.000 1.532 202 N HN 0.422 nan 8.380 nan 0.000 0.479 203 F N 0.000 119.892 119.950 -0.096 0.000 2.286 203 F HA 0.000 4.547 4.527 0.034 0.000 0.279 203 F CA 0.000 57.913 58.000 -0.145 0.000 1.383 203 F CB 0.000 38.839 39.000 -0.268 0.000 1.145 203 F HN 0.000 nan 8.300 nan 0.000 0.574