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 1q98_1_A DATA FIRST_RESID 2 DATA SEQUENCE TVTLAGNPIE VGGHFPQVGE IVENFILVGN DLADVALNDF ASKRKVLNIF DATA SEQUENCE PSIDTGVcAT SVRKFNQQAA KLSNTIVLCI SADLPFAQAR FcGAEGIENA DATA SEQUENCE KTVSTFRNHA LHSQLGVDIQ TGPLAGLTSR AVIVLDEQNN VLHSQLVEEI DATA SEQUENCE KEEPNYEAAL AVLA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.651 174.700 -0.081 0.000 1.109 2 T CA 0.000 62.062 62.100 -0.063 0.000 1.349 2 T CB 0.000 68.842 68.868 -0.044 0.000 0.612 3 V N 3.089 122.951 119.914 -0.088 0.000 2.612 3 V HA 0.905 5.025 4.120 0.000 0.000 0.301 3 V C 0.659 176.710 176.094 -0.071 0.000 1.046 3 V CA -0.581 61.660 62.300 -0.099 0.000 0.946 3 V CB 1.936 33.683 31.823 -0.125 0.000 1.003 3 V HN 1.126 nan 8.190 nan 0.000 0.459 4 T N 1.577 116.090 114.554 -0.068 0.000 2.906 4 T HA 0.763 5.113 4.350 0.000 0.000 0.295 4 T C -1.249 173.423 174.700 -0.047 0.000 1.075 4 T CA -0.752 61.318 62.100 -0.050 0.000 1.005 4 T CB 1.791 70.633 68.868 -0.043 0.000 1.136 4 T HN 0.530 nan 8.240 nan 0.000 0.498 5 L N 2.407 123.609 121.223 -0.034 0.000 2.377 5 L HA 0.704 5.045 4.340 0.000 0.000 0.270 5 L C 0.564 177.422 176.870 -0.020 0.000 0.991 5 L CA 0.594 55.418 54.840 -0.027 0.000 0.851 5 L CB 0.534 42.581 42.059 -0.020 0.000 1.218 5 L HN 1.497 nan 8.230 nan 0.000 0.420 6 A N 3.633 126.442 122.820 -0.020 0.000 2.791 6 A HA 0.134 4.454 4.320 0.000 0.000 0.292 6 A C 1.685 179.259 177.584 -0.016 0.000 1.487 6 A CA 1.522 53.550 52.037 -0.015 0.000 0.760 6 A CB -2.107 16.888 19.000 -0.009 0.000 1.031 6 A HN 2.515 nan 8.150 nan 0.000 0.503 7 G N -1.066 107.721 108.800 -0.021 0.000 3.206 7 G HA2 -0.304 3.657 3.960 0.000 0.000 0.217 7 G HA3 -0.304 3.657 3.960 0.000 0.000 0.217 7 G C 0.072 174.960 174.900 -0.019 0.000 1.350 7 G CA 0.275 45.364 45.100 -0.020 0.000 0.836 7 G HN 1.434 nan 8.290 nan 0.000 0.548 8 N N 4.043 122.734 118.700 -0.016 0.000 2.434 8 N HA 0.306 5.046 4.740 0.000 0.000 0.268 8 N C -2.429 173.070 175.510 -0.019 0.000 1.256 8 N CA -0.028 53.013 53.050 -0.015 0.000 0.914 8 N CB 1.018 39.498 38.487 -0.010 0.000 1.088 8 N HN 0.406 nan 8.380 nan 0.000 0.478 9 P HA 0.132 nan 4.420 nan 0.000 0.271 9 P C -0.114 177.173 177.300 -0.022 0.000 1.216 9 P CA -0.169 62.916 63.100 -0.025 0.000 0.771 9 P CB 0.720 32.406 31.700 -0.024 0.000 0.864 10 I N -1.192 119.361 120.570 -0.027 0.000 2.603 10 I HA 0.508 4.678 4.170 0.000 0.000 0.300 10 I C -0.092 176.010 176.117 -0.024 0.000 1.017 10 I CA -1.177 60.110 61.300 -0.021 0.000 1.098 10 I CB 2.256 40.243 38.000 -0.022 0.000 1.279 10 I HN 0.071 nan 8.210 nan 0.000 0.437 11 E N 4.479 124.672 120.200 -0.012 0.000 2.259 11 E HA 0.342 4.692 4.350 0.000 0.000 0.281 11 E C -1.114 175.480 176.600 -0.009 0.000 1.037 11 E CA -0.321 56.073 56.400 -0.010 0.000 0.854 11 E CB 2.161 31.862 29.700 0.002 0.000 1.051 11 E HN 0.499 nan 8.360 nan 0.000 0.409 12 V N 3.216 123.118 119.914 -0.020 0.000 2.376 12 V HA 0.372 4.493 4.120 0.000 0.000 0.287 12 V C 0.654 176.746 176.094 -0.002 0.000 1.015 12 V CA -0.858 61.429 62.300 -0.022 0.000 0.834 12 V CB 1.551 33.335 31.823 -0.065 0.000 1.001 12 V HN 0.693 nan 8.190 nan 0.000 0.428 13 G N 2.558 111.371 108.800 0.021 0.000 2.504 13 G HA2 0.685 4.645 3.960 0.000 0.000 0.288 13 G HA3 0.685 4.645 3.960 0.000 0.000 0.288 13 G C 0.253 175.183 174.900 0.049 0.000 1.182 13 G CA 0.223 45.346 45.100 0.037 0.000 0.894 13 G HN 1.573 nan 8.290 nan 0.000 0.521 14 G N -1.119 107.720 108.800 0.065 0.000 2.663 14 G HA2 0.112 4.073 3.960 0.000 0.000 0.686 14 G HA3 0.112 4.073 3.960 0.000 0.000 0.686 14 G C -0.599 174.377 174.900 0.126 0.000 1.288 14 G CA -0.044 45.110 45.100 0.090 0.000 0.836 14 G HN 1.452 nan 8.290 nan 0.000 0.584 15 H N -0.072 119.029 119.070 0.053 0.000 2.705 15 H HA 0.619 5.175 4.556 0.000 0.000 0.291 15 H C -0.019 175.360 175.328 0.085 0.000 1.085 15 H CA -0.735 55.349 56.048 0.060 0.000 1.357 15 H CB 0.357 30.135 29.762 0.026 0.000 1.419 15 H HN 0.651 nan 8.280 nan 0.000 0.462 16 F N 7.379 127.055 119.950 -0.457 0.000 2.504 16 F HA 0.279 4.806 4.527 0.000 0.000 0.369 16 F C -2.187 173.317 175.800 -0.494 0.000 1.082 16 F CA -2.623 55.160 58.000 -0.363 0.000 1.216 16 F CB 0.584 39.431 39.000 -0.254 0.000 1.108 16 F HN 0.545 nan 8.300 nan 0.000 0.554 17 P HA 0.007 nan 4.420 nan 0.000 0.264 17 P C -1.078 175.913 177.300 -0.515 0.000 1.193 17 P CA 0.258 63.021 63.100 -0.562 0.000 0.763 17 P CB 0.512 31.928 31.700 -0.472 0.000 0.810 18 Q N 1.401 121.076 119.800 -0.209 0.000 2.297 18 Q HA 0.370 4.710 4.340 0.000 0.000 0.269 18 Q C -0.327 175.637 176.000 -0.060 0.000 1.051 18 Q CA -1.119 54.620 55.803 -0.105 0.000 0.869 18 Q CB 1.420 30.150 28.738 -0.014 0.000 1.346 18 Q HN 0.209 nan 8.270 nan 0.000 0.457 19 V N 0.684 120.577 119.914 -0.035 0.000 2.673 19 V HA 0.339 4.459 4.120 0.000 0.000 0.303 19 V C 1.017 177.115 176.094 0.007 0.000 1.046 19 V CA 2.123 64.418 62.300 -0.007 0.000 1.126 19 V CB 0.042 31.875 31.823 0.016 0.000 0.934 19 V HN 1.016 nan 8.190 nan 0.000 0.487 20 G N 4.129 112.935 108.800 0.010 0.000 2.159 20 G HA2 -0.155 3.806 3.960 0.000 0.000 0.227 20 G HA3 -0.155 3.806 3.960 0.000 0.000 0.227 20 G C -0.108 174.801 174.900 0.014 0.000 0.986 20 G CA 0.269 45.378 45.100 0.014 0.000 0.651 20 G HN 0.853 nan 8.290 nan 0.000 0.523 21 E N -0.632 119.574 120.200 0.011 0.000 2.336 21 E HA 0.706 5.056 4.350 0.000 0.000 0.267 21 E C -0.522 176.082 176.600 0.006 0.000 0.906 21 E CA -1.065 55.344 56.400 0.016 0.000 0.781 21 E CB 2.165 31.890 29.700 0.041 0.000 1.261 21 E HN 0.225 nan 8.360 nan 0.000 0.436 22 I N 1.728 122.304 120.570 0.010 0.000 2.354 22 I HA 0.217 4.387 4.170 0.000 0.000 0.292 22 I C -0.444 175.685 176.117 0.019 0.000 0.989 22 I CA -1.001 60.305 61.300 0.011 0.000 1.188 22 I CB 1.619 39.624 38.000 0.009 0.000 1.342 22 I HN 0.164 nan 8.210 nan 0.000 0.457 23 V N 6.377 126.306 119.914 0.026 0.000 2.498 23 V HA 0.147 4.267 4.120 0.000 0.000 0.279 23 V C 0.395 176.526 176.094 0.062 0.000 1.048 23 V CA -0.490 61.844 62.300 0.056 0.000 0.967 23 V CB 0.995 32.870 31.823 0.086 0.000 0.988 23 V HN 0.703 nan 8.190 nan 0.000 0.473 24 E N 2.899 123.148 120.200 0.082 0.000 2.349 24 E HA 0.154 4.504 4.350 0.000 0.000 0.262 24 E C 0.007 176.648 176.600 0.069 0.000 1.088 24 E CA -0.473 55.965 56.400 0.063 0.000 0.899 24 E CB 0.621 30.360 29.700 0.066 0.000 1.044 24 E HN 0.690 nan 8.360 nan 0.000 0.420 25 N N 1.243 119.936 118.700 -0.013 0.000 2.374 25 N HA 0.053 4.793 4.740 0.000 0.000 0.241 25 N C -1.358 174.156 175.510 0.007 0.000 1.262 25 N CA 0.349 53.327 53.050 -0.119 0.000 0.880 25 N CB 0.252 38.682 38.487 -0.096 0.000 1.105 25 N HN 0.360 nan 8.380 nan 0.000 0.438 26 F N 0.111 120.079 119.950 0.031 0.000 2.645 26 F HA 0.624 5.151 4.527 0.000 0.000 0.310 26 F C -1.232 174.588 175.800 0.033 0.000 1.102 26 F CA -1.215 56.801 58.000 0.027 0.000 0.952 26 F CB 0.893 39.911 39.000 0.031 0.000 1.326 26 F HN 0.166 nan 8.300 nan 0.000 0.456 27 I N 3.459 124.217 120.570 0.314 0.000 2.418 27 I HA 0.513 4.684 4.170 0.000 0.000 0.287 27 I C -0.748 175.489 176.117 0.200 0.000 1.008 27 I CA -0.512 60.907 61.300 0.198 0.000 1.104 27 I CB 1.741 39.789 38.000 0.081 0.000 1.264 27 I HN 0.554 nan 8.210 nan 0.000 0.438 28 L N 5.721 127.071 121.223 0.212 0.000 2.216 28 L HA 0.685 5.026 4.340 0.000 0.000 0.260 28 L C -0.750 176.182 176.870 0.103 0.000 1.036 28 L CA -1.211 53.718 54.840 0.148 0.000 0.914 28 L CB 2.179 44.359 42.059 0.202 0.000 1.501 28 L HN 0.170 nan 8.230 nan 0.000 0.485 29 V N 0.037 120.015 119.914 0.106 0.000 2.448 29 V HA 0.546 4.666 4.120 0.000 0.000 0.295 29 V C 0.466 176.635 176.094 0.125 0.000 1.025 29 V CA -0.561 61.811 62.300 0.120 0.000 0.859 29 V CB 1.305 33.248 31.823 0.199 0.000 0.988 29 V HN 0.832 nan 8.190 nan 0.000 0.431 30 G N 2.254 111.111 108.800 0.095 0.000 2.588 30 G HA2 0.196 4.157 3.960 0.000 0.000 0.281 30 G HA3 0.196 4.157 3.960 0.000 0.000 0.281 30 G C 0.691 175.606 174.900 0.025 0.000 1.236 30 G CA -0.479 44.666 45.100 0.074 0.000 0.969 30 G HN 0.645 nan 8.290 nan 0.000 0.504 31 N N 0.545 119.251 118.700 0.010 0.000 2.272 31 N HA -0.115 4.626 4.740 0.000 0.000 0.185 31 N C 1.411 176.879 175.510 -0.071 0.000 1.014 31 N CA 1.420 54.446 53.050 -0.040 0.000 0.870 31 N CB 0.043 38.525 38.487 -0.007 0.000 0.975 31 N HN 0.695 nan 8.380 nan 0.000 0.433 32 D N 0.405 120.788 120.400 -0.028 0.000 2.325 32 D HA 0.016 4.657 4.640 0.000 0.000 0.225 32 D C 0.789 177.075 176.300 -0.024 0.000 1.096 32 D CA -0.216 53.770 54.000 -0.024 0.000 0.844 32 D CB -0.259 40.544 40.800 0.005 0.000 0.925 32 D HN 0.146 nan 8.370 nan 0.000 0.513 33 L N -1.759 119.442 121.223 -0.036 0.000 4.759 33 L HA -0.222 4.119 4.340 0.000 0.000 0.419 33 L C 0.492 177.392 176.870 0.050 0.000 1.093 33 L CA 0.372 55.218 54.840 0.010 0.000 1.037 33 L CB -1.920 40.137 42.059 -0.004 0.000 2.095 33 L HN 0.273 nan 8.230 nan 0.000 0.739 34 A N -0.289 122.553 122.820 0.037 0.000 2.304 34 A HA 0.551 4.871 4.320 0.000 0.000 0.301 34 A C 0.225 177.834 177.584 0.041 0.000 1.132 34 A CA -0.394 51.664 52.037 0.034 0.000 0.819 34 A CB 0.474 19.488 19.000 0.023 0.000 1.094 34 A HN 0.162 nan 8.150 nan 0.000 0.492 35 D N 0.419 120.837 120.400 0.029 0.000 2.382 35 D HA 0.401 5.041 4.640 0.000 0.000 0.245 35 D C -0.501 175.821 176.300 0.036 0.000 1.120 35 D CA 0.503 54.521 54.000 0.031 0.000 0.890 35 D CB 1.264 42.072 40.800 0.012 0.000 1.201 35 D HN 0.126 nan 8.370 nan 0.000 0.433 36 V N 1.293 121.249 119.914 0.070 0.000 2.525 36 V HA 0.635 4.755 4.120 0.000 0.000 0.299 36 V C 0.015 176.171 176.094 0.104 0.000 1.034 36 V CA -0.853 61.502 62.300 0.092 0.000 0.863 36 V CB 1.620 33.552 31.823 0.183 0.000 0.999 36 V HN 0.680 nan 8.190 nan 0.000 0.423 37 A N 3.580 126.409 122.820 0.015 0.000 2.337 37 A HA 0.711 5.031 4.320 0.000 0.000 0.331 37 A C 0.837 178.370 177.584 -0.086 0.000 1.137 37 A CA -0.579 51.434 52.037 -0.041 0.000 0.807 37 A CB 1.364 20.314 19.000 -0.084 0.000 1.250 37 A HN 0.871 nan 8.150 nan 0.000 0.468 38 L N 0.816 121.830 121.223 -0.348 0.000 2.079 38 L HA -0.189 4.151 4.340 0.000 0.000 0.210 38 L C 1.647 178.453 176.870 -0.107 0.000 1.081 38 L CA 2.035 56.641 54.840 -0.391 0.000 0.752 38 L CB -0.309 41.185 42.059 -0.941 0.000 0.896 38 L HN 0.931 nan 8.230 nan 0.000 0.433 39 N N 0.277 118.879 118.700 -0.163 0.000 2.443 39 N HA -0.169 4.571 4.740 0.000 0.000 0.184 39 N C 1.102 176.510 175.510 -0.170 0.000 1.037 39 N CA 0.908 53.884 53.050 -0.122 0.000 0.896 39 N CB -0.111 38.308 38.487 -0.112 0.000 0.959 39 N HN 0.326 nan 8.380 nan 0.000 0.442 40 D N -0.879 119.337 120.400 -0.306 0.000 2.350 40 D HA -0.084 4.556 4.640 0.000 0.000 0.216 40 D C -0.100 175.738 176.300 -0.771 0.000 0.968 40 D CA 0.795 54.443 54.000 -0.586 0.000 0.894 40 D CB -0.028 40.270 40.800 -0.837 0.000 0.909 40 D HN 0.369 nan 8.370 nan 0.000 0.520 41 F N 0.106 120.020 119.950 -0.060 0.000 2.881 41 F HA 0.438 4.965 4.527 0.000 0.000 0.343 41 F C 0.707 176.479 175.800 -0.046 0.000 1.233 41 F CA -0.957 57.017 58.000 -0.044 0.000 1.262 41 F CB -0.079 38.898 39.000 -0.038 0.000 0.980 41 F HN -0.251 nan 8.300 nan 0.000 0.506 42 A N 0.640 123.477 122.820 0.030 0.000 2.531 42 A HA 0.371 4.691 4.320 0.000 0.000 0.236 42 A C 1.395 178.996 177.584 0.029 0.000 1.062 42 A CA 0.776 52.822 52.037 0.015 0.000 0.760 42 A CB -0.107 18.879 19.000 -0.023 0.000 0.995 42 A HN 1.311 nan 8.150 nan 0.000 0.501 43 S N -0.172 115.542 115.700 0.024 0.000 3.084 43 S HA -0.185 4.285 4.470 0.000 0.000 0.277 43 S C 0.009 174.628 174.600 0.031 0.000 1.295 43 S CA 1.817 60.030 58.200 0.021 0.000 1.170 43 S CB -2.383 60.825 63.200 0.013 0.000 1.412 43 S HN 1.047 nan 8.310 nan 0.000 0.669 44 K N 0.415 120.845 120.400 0.050 0.000 2.221 44 K HA 0.730 5.050 4.320 0.000 0.000 0.243 44 K C 0.025 176.645 176.600 0.033 0.000 0.968 44 K CA -1.152 55.164 56.287 0.049 0.000 0.846 44 K CB 0.777 33.327 32.500 0.084 0.000 1.141 44 K HN 0.151 nan 8.250 nan 0.000 0.434 45 R N 1.079 121.589 120.500 0.016 0.000 2.560 45 R HA 0.262 4.602 4.340 0.000 0.000 0.270 45 R C -0.747 175.547 176.300 -0.010 0.000 1.074 45 R CA -0.237 55.868 56.100 0.009 0.000 1.140 45 R CB 0.529 30.833 30.300 0.007 0.000 1.073 45 R HN 0.366 nan 8.270 nan 0.000 0.527 46 K N -0.027 120.370 120.400 -0.004 0.000 2.469 46 K HA 0.520 4.840 4.320 0.000 0.000 0.254 46 K C -1.489 175.120 176.600 0.014 0.000 0.939 46 K CA -0.688 55.584 56.287 -0.025 0.000 0.812 46 K CB 2.422 34.911 32.500 -0.018 0.000 1.301 46 K HN 0.138 nan 8.250 nan 0.000 0.433 47 V N 3.412 123.331 119.914 0.008 0.000 2.407 47 V HA 0.368 4.488 4.120 0.000 0.000 0.291 47 V C -0.933 175.218 176.094 0.094 0.000 1.018 47 V CA -0.797 61.548 62.300 0.075 0.000 0.842 47 V CB 1.054 32.913 31.823 0.060 0.000 0.996 47 V HN 0.552 nan 8.190 nan 0.000 0.426 48 L N 4.695 125.990 121.223 0.119 0.000 2.268 48 L HA 0.489 4.829 4.340 0.000 0.000 0.289 48 L C 0.149 177.089 176.870 0.115 0.000 1.064 48 L CA -0.206 54.703 54.840 0.114 0.000 0.824 48 L CB 0.668 42.786 42.059 0.099 0.000 1.202 48 L HN 0.500 nan 8.230 nan 0.000 0.433 49 N N 4.894 123.677 118.700 0.137 0.000 2.589 49 N HA 0.390 5.130 4.740 0.000 0.000 0.232 49 N C -0.705 174.776 175.510 -0.048 0.000 1.015 49 N CA -0.278 52.828 53.050 0.094 0.000 0.931 49 N CB 0.630 39.315 38.487 0.330 0.000 1.150 49 N HN 0.444 nan 8.380 nan 0.000 0.512 50 I N 3.570 124.018 120.570 -0.203 0.000 2.342 50 I HA 0.319 4.490 4.170 0.000 0.000 0.291 50 I C -0.453 175.455 176.117 -0.348 0.000 1.010 50 I CA -0.444 60.754 61.300 -0.171 0.000 1.308 50 I CB 0.402 38.336 38.000 -0.110 0.000 1.400 50 I HN 0.217 nan 8.210 nan 0.000 0.488 51 F N 6.810 126.714 119.950 -0.077 0.000 2.520 51 F HA 0.408 4.936 4.527 0.000 0.000 0.322 51 F C -1.749 173.992 175.800 -0.099 0.000 1.103 51 F CA -2.015 55.937 58.000 -0.081 0.000 0.926 51 F CB 1.273 40.203 39.000 -0.117 0.000 1.154 51 F HN 0.257 nan 8.300 nan 0.000 0.453 52 P HA -0.106 nan 4.420 nan 0.000 0.216 52 P C -0.212 177.116 177.300 0.048 0.000 1.150 52 P CA 1.239 64.362 63.100 0.038 0.000 0.837 52 P CB 0.334 32.055 31.700 0.035 0.000 0.786 53 S N -1.794 113.947 115.700 0.069 0.000 2.556 53 S HA 0.347 4.817 4.470 0.000 0.000 0.280 53 S C -0.229 174.312 174.600 -0.099 0.000 1.141 53 S CA -0.735 57.463 58.200 -0.004 0.000 0.883 53 S CB 0.222 63.427 63.200 0.008 0.000 1.103 53 S HN 0.033 nan 8.310 nan 0.000 0.453 54 I N 0.505 120.914 120.570 -0.267 0.000 3.914 54 I HA 0.578 4.748 4.170 0.000 0.000 0.333 54 I C 0.206 176.239 176.117 -0.139 0.000 1.449 54 I CA -0.058 60.938 61.300 -0.507 0.000 1.135 54 I CB 0.243 37.431 38.000 -1.353 0.000 1.073 54 I HN 0.419 nan 8.210 nan 0.000 0.401 55 D N 1.452 121.818 120.400 -0.056 0.000 2.891 55 D HA 0.065 4.706 4.640 0.000 0.000 0.332 55 D C 1.520 177.833 176.300 0.022 0.000 1.369 55 D CA 0.423 54.428 54.000 0.008 0.000 0.827 55 D CB 0.486 41.289 40.800 0.004 0.000 1.141 55 D HN 0.337 nan 8.370 nan 0.000 0.464 56 T N -3.786 110.787 114.554 0.031 0.000 3.088 56 T HA 0.257 4.607 4.350 0.000 0.000 0.259 56 T C 1.736 176.457 174.700 0.036 0.000 1.122 56 T CA 0.857 62.978 62.100 0.036 0.000 1.095 56 T CB 0.222 69.118 68.868 0.047 0.000 0.930 56 T HN 0.243 nan 8.240 nan 0.000 0.508 57 G N 0.346 109.170 108.800 0.040 0.000 2.241 57 G HA2 -0.222 3.738 3.960 0.000 0.000 0.244 57 G HA3 -0.222 3.738 3.960 0.000 0.000 0.244 57 G C 0.073 174.993 174.900 0.034 0.000 0.998 57 G CA -0.049 45.071 45.100 0.033 0.000 0.621 57 G HN 0.783 nan 8.290 nan 0.000 0.519 58 V N 0.850 120.790 119.914 0.043 0.000 2.326 58 V HA 0.579 4.700 4.120 0.000 0.000 0.281 58 V C -0.015 176.114 176.094 0.058 0.000 1.015 58 V CA -0.488 61.838 62.300 0.043 0.000 0.823 58 V CB 1.455 33.304 31.823 0.043 0.000 1.009 58 V HN 0.483 nan 8.190 nan 0.000 0.436 59 c N 5.915 124.539 118.600 0.041 0.000 2.293 59 c HA 0.796 5.366 4.570 0.000 0.000 0.323 59 c C 0.886 174.988 174.090 0.021 0.000 1.240 59 c CA -0.644 55.705 56.329 0.034 0.000 1.497 59 c CB -0.086 42.413 42.510 -0.019 0.000 2.171 59 c HN 0.985 nan 8.230 nan 0.000 0.465 60 A N 4.636 127.491 122.820 0.057 0.000 2.440 60 A HA 0.406 4.727 4.320 0.000 0.000 0.251 60 A C 1.289 178.892 177.584 0.032 0.000 1.089 60 A CA 0.184 52.256 52.037 0.058 0.000 0.779 60 A CB 0.313 19.374 19.000 0.102 0.000 1.022 60 A HN 0.906 nan 8.150 nan 0.000 0.492 61 T N 1.645 116.209 114.554 0.018 0.000 2.881 61 T HA -0.157 4.193 4.350 0.000 0.000 0.270 61 T C 2.200 176.909 174.700 0.016 0.000 1.068 61 T CA 1.959 64.057 62.100 -0.004 0.000 1.131 61 T CB -0.268 68.598 68.868 -0.003 0.000 0.871 61 T HN 1.009 nan 8.240 nan 0.000 0.479 62 S N 1.062 116.799 115.700 0.062 0.000 2.419 62 S HA -0.069 4.402 4.470 0.000 0.000 0.233 62 S C 2.099 176.749 174.600 0.082 0.000 1.016 62 S CA 0.665 58.923 58.200 0.097 0.000 0.974 62 S CB -0.780 62.528 63.200 0.179 0.000 0.786 62 S HN 0.320 nan 8.310 nan 0.000 0.492 63 V N 2.189 122.181 119.914 0.131 0.000 2.307 63 V HA -0.091 4.029 4.120 0.000 0.000 0.245 63 V C 2.942 179.074 176.094 0.063 0.000 1.045 63 V CA 2.099 64.515 62.300 0.192 0.000 1.024 63 V CB -0.780 31.209 31.823 0.276 0.000 0.651 63 V HN 0.523 nan 8.190 nan 0.000 0.449 64 R N 0.312 120.781 120.500 -0.051 0.000 2.075 64 R HA -0.205 4.135 4.340 0.000 0.000 0.232 64 R C 2.407 178.661 176.300 -0.076 0.000 1.126 64 R CA 1.974 58.005 56.100 -0.115 0.000 0.963 64 R CB -0.239 29.968 30.300 -0.155 0.000 0.858 64 R HN 0.491 nan 8.270 nan 0.000 0.435 65 K N -0.290 120.079 120.400 -0.052 0.000 2.032 65 K HA -0.214 4.106 4.320 0.000 0.000 0.209 65 K C 1.920 178.483 176.600 -0.063 0.000 1.048 65 K CA 1.768 58.026 56.287 -0.047 0.000 0.927 65 K CB -0.357 32.133 32.500 -0.016 0.000 0.712 65 K HN 0.148 nan 8.250 nan 0.000 0.441 66 F N 2.443 122.217 119.950 -0.293 0.000 2.095 66 F HA -0.228 4.299 4.527 0.000 0.000 0.298 66 F C 1.767 177.447 175.800 -0.199 0.000 1.104 66 F CA 1.698 59.464 58.000 -0.389 0.000 1.232 66 F CB -0.552 37.869 39.000 -0.966 0.000 0.987 66 F HN 0.146 nan 8.300 nan 0.000 0.475 67 N N 0.615 119.147 118.700 -0.280 0.000 2.069 67 N HA -0.215 4.525 4.740 0.000 0.000 0.191 67 N C 1.867 177.215 175.510 -0.271 0.000 1.031 67 N CA 1.817 54.688 53.050 -0.299 0.000 0.852 67 N CB -0.691 37.758 38.487 -0.064 0.000 1.018 67 N HN 0.543 nan 8.380 nan 0.000 0.423 68 Q N 0.673 120.363 119.800 -0.183 0.000 2.084 68 Q HA -0.122 4.218 4.340 0.000 0.000 0.202 68 Q C 2.101 178.009 176.000 -0.154 0.000 0.978 68 Q CA 1.206 56.926 55.803 -0.139 0.000 0.844 68 Q CB -0.127 28.553 28.738 -0.096 0.000 0.898 68 Q HN 0.521 nan 8.270 nan 0.000 0.426 69 Q N 0.013 119.707 119.800 -0.177 0.000 2.050 69 Q HA -0.142 4.198 4.340 0.000 0.000 0.202 69 Q C 2.165 178.048 176.000 -0.195 0.000 0.980 69 Q CA 1.305 57.020 55.803 -0.147 0.000 0.840 69 Q CB -0.220 28.460 28.738 -0.095 0.000 0.898 69 Q HN 0.366 nan 8.270 nan 0.000 0.424 70 A N 1.243 123.845 122.820 -0.363 0.000 1.902 70 A HA -0.096 4.224 4.320 0.000 0.000 0.217 70 A C 2.313 179.767 177.584 -0.217 0.000 1.181 70 A CA 1.579 53.407 52.037 -0.348 0.000 0.623 70 A CB -0.778 17.837 19.000 -0.641 0.000 0.818 70 A HN 0.392 nan 8.150 nan 0.000 0.443 71 A N 0.683 123.377 122.820 -0.211 0.000 2.019 71 A HA -0.143 4.177 4.320 0.000 0.000 0.219 71 A C 2.052 179.579 177.584 -0.094 0.000 1.164 71 A CA 1.763 53.719 52.037 -0.135 0.000 0.644 71 A CB -0.474 18.454 19.000 -0.119 0.000 0.805 71 A HN 0.716 nan 8.150 nan 0.000 0.449 72 K N -0.237 120.107 120.400 -0.093 0.000 2.432 72 K HA 0.133 4.453 4.320 0.000 0.000 0.196 72 K C 0.264 176.833 176.600 -0.051 0.000 1.038 72 K CA -0.014 56.235 56.287 -0.063 0.000 0.986 72 K CB -0.438 32.027 32.500 -0.058 0.000 0.782 72 K HN 0.420 nan 8.250 nan 0.000 0.485 73 L N 2.237 123.424 121.223 -0.061 0.000 2.473 73 L HA 0.024 4.364 4.340 0.000 0.000 0.268 73 L C 0.690 177.541 176.870 -0.032 0.000 1.215 73 L CA -0.468 54.346 54.840 -0.043 0.000 0.823 73 L CB 0.860 42.892 42.059 -0.047 0.000 1.099 73 L HN 0.118 nan 8.230 nan 0.000 0.483 74 S N 2.088 117.776 115.700 -0.020 0.000 2.546 74 S HA -0.055 4.415 4.470 0.000 0.000 0.290 74 S C 0.712 175.306 174.600 -0.009 0.000 1.290 74 S CA -0.215 57.978 58.200 -0.012 0.000 1.069 74 S CB -0.333 62.864 63.200 -0.006 0.000 0.846 74 S HN 0.743 nan 8.310 nan 0.000 0.495 75 N N 2.869 121.566 118.700 -0.004 0.000 2.669 75 N HA -0.175 4.566 4.740 0.000 0.000 0.266 75 N C -1.093 174.415 175.510 -0.004 0.000 1.024 75 N CA 1.390 54.442 53.050 0.003 0.000 0.766 75 N CB -1.152 37.341 38.487 0.009 0.000 0.898 75 N HN 0.600 nan 8.380 nan 0.000 0.548 76 T N 1.274 115.816 114.554 -0.020 0.000 2.916 76 T HA 0.608 4.958 4.350 0.000 0.000 0.298 76 T C -0.636 174.021 174.700 -0.071 0.000 1.031 76 T CA -0.596 61.479 62.100 -0.041 0.000 0.993 76 T CB 1.595 70.432 68.868 -0.053 0.000 1.045 76 T HN 0.292 nan 8.240 nan 0.000 0.454 77 I N 3.060 123.563 120.570 -0.112 0.000 2.465 77 I HA 0.651 4.822 4.170 0.000 0.000 0.291 77 I C -1.222 174.777 176.117 -0.197 0.000 1.014 77 I CA -0.931 60.247 61.300 -0.204 0.000 1.093 77 I CB 1.587 39.334 38.000 -0.422 0.000 1.267 77 I HN 0.417 nan 8.210 nan 0.000 0.431 78 V N 8.260 128.072 119.914 -0.169 0.000 2.370 78 V HA 0.426 4.546 4.120 0.000 0.000 0.283 78 V C -0.165 175.884 176.094 -0.075 0.000 1.023 78 V CA -0.550 61.689 62.300 -0.103 0.000 0.857 78 V CB 1.228 32.993 31.823 -0.095 0.000 0.985 78 V HN 0.524 nan 8.190 nan 0.000 0.443 79 L N 4.814 126.024 121.223 -0.022 0.000 2.294 79 L HA 0.441 4.781 4.340 0.000 0.000 0.283 79 L C -0.495 176.449 176.870 0.124 0.000 1.015 79 L CA -0.231 54.626 54.840 0.028 0.000 0.831 79 L CB 1.379 43.464 42.059 0.044 0.000 1.217 79 L HN 0.603 nan 8.230 nan 0.000 0.420 80 C N 5.220 124.614 119.300 0.158 0.000 2.303 80 C HA 0.502 4.963 4.460 0.000 0.000 0.341 80 C C 0.487 175.562 174.990 0.142 0.000 1.244 80 C CA -0.586 58.576 59.018 0.240 0.000 1.765 80 C CB -0.685 27.204 27.740 0.249 0.000 2.379 80 C HN 0.531 nan 8.230 nan 0.000 0.530 81 I N 4.206 124.871 120.570 0.157 0.000 2.404 81 I HA 0.621 4.791 4.170 0.000 0.000 0.293 81 I C 0.272 176.427 176.117 0.064 0.000 0.992 81 I CA 0.421 61.765 61.300 0.073 0.000 1.149 81 I CB 1.537 39.540 38.000 0.004 0.000 1.315 81 I HN 0.788 nan 8.210 nan 0.000 0.446 82 S N 3.717 119.431 115.700 0.024 0.000 2.636 82 S HA 0.627 5.097 4.470 0.000 0.000 0.268 82 S C -0.053 174.580 174.600 0.054 0.000 1.159 82 S CA -0.227 57.979 58.200 0.009 0.000 0.815 82 S CB 1.534 64.724 63.200 -0.017 0.000 1.130 82 S HN 0.659 nan 8.310 nan 0.000 0.471 83 A N 0.246 123.114 122.820 0.079 0.000 2.251 83 A HA 0.270 4.590 4.320 0.000 0.000 0.209 83 A C 0.348 178.019 177.584 0.144 0.000 1.187 83 A CA 0.014 52.161 52.037 0.183 0.000 0.823 83 A CB -0.743 18.408 19.000 0.251 0.000 0.846 83 A HN 0.777 nan 8.150 nan 0.000 0.486 84 D N 0.539 120.981 120.400 0.069 0.000 2.443 84 D HA 0.194 4.834 4.640 0.000 0.000 0.239 84 D C 0.152 176.473 176.300 0.034 0.000 1.136 84 D CA 0.311 54.333 54.000 0.036 0.000 0.879 84 D CB 0.873 41.663 40.800 -0.017 0.000 1.195 84 D HN 0.229 nan 8.370 nan 0.000 0.443 85 L N 2.865 124.085 121.223 -0.005 0.000 2.473 85 L HA 0.038 4.378 4.340 0.000 0.000 0.268 85 L C -1.174 175.615 176.870 -0.135 0.000 1.215 85 L CA -1.438 53.321 54.840 -0.134 0.000 0.823 85 L CB 0.053 42.060 42.059 -0.087 0.000 1.099 85 L HN 0.136 nan 8.230 nan 0.000 0.483 86 P HA -0.190 nan 4.420 nan 0.000 0.216 86 P C 1.334 178.464 177.300 -0.283 0.000 1.150 86 P CA 1.575 64.499 63.100 -0.294 0.000 0.843 86 P CB 0.085 31.536 31.700 -0.414 0.000 0.787 87 F N -0.398 119.510 119.950 -0.070 0.000 2.161 87 F HA -0.183 4.344 4.527 0.000 0.000 0.300 87 F C 2.392 178.174 175.800 -0.029 0.000 1.089 87 F CA 1.300 59.272 58.000 -0.047 0.000 1.282 87 F CB -1.272 37.688 39.000 -0.066 0.000 1.010 87 F HN -0.075 nan 8.300 nan 0.000 0.485 88 A N -0.543 122.356 122.820 0.131 0.000 1.943 88 A HA -0.079 4.242 4.320 0.000 0.000 0.213 88 A C 2.023 179.631 177.584 0.039 0.000 1.181 88 A CA 0.430 52.512 52.037 0.076 0.000 0.653 88 A CB -0.559 18.473 19.000 0.054 0.000 0.833 88 A HN 0.365 nan 8.150 nan 0.000 0.451 89 Q N -0.359 119.443 119.800 0.004 0.000 2.515 89 Q HA -0.078 4.262 4.340 0.000 0.000 0.215 89 Q C 1.699 177.731 176.000 0.053 0.000 0.983 89 Q CA 0.873 56.672 55.803 -0.008 0.000 0.905 89 Q CB -0.290 28.430 28.738 -0.031 0.000 0.961 89 Q HN 0.670 nan 8.270 nan 0.000 0.503 90 A N 0.491 123.343 122.820 0.053 0.000 2.275 90 A HA 0.034 4.354 4.320 0.000 0.000 0.212 90 A C 1.645 179.275 177.584 0.076 0.000 1.201 90 A CA -0.046 52.029 52.037 0.063 0.000 0.843 90 A CB 0.095 19.122 19.000 0.045 0.000 0.873 90 A HN 0.115 nan 8.150 nan 0.000 0.492 91 R N -1.159 119.396 120.500 0.091 0.000 2.468 91 R HA 0.231 4.572 4.340 0.000 0.000 0.280 91 R C -0.567 175.812 176.300 0.132 0.000 0.963 91 R CA -0.371 55.780 56.100 0.084 0.000 1.083 91 R CB -0.111 30.230 30.300 0.068 0.000 1.200 91 R HN 0.271 nan 8.270 nan 0.000 0.541 92 F N 0.622 120.542 119.950 -0.050 0.000 2.412 92 F HA 0.115 4.642 4.527 0.000 0.000 0.348 92 F C 1.189 176.950 175.800 -0.065 0.000 1.102 92 F CA -1.695 56.254 58.000 -0.084 0.000 1.196 92 F CB 1.002 39.931 39.000 -0.119 0.000 1.144 92 F HN 0.192 nan 8.300 nan 0.000 0.541 93 c N 2.867 121.132 118.600 -0.559 0.000 2.594 93 c HA 0.348 4.918 4.570 0.000 0.000 0.265 93 c C 1.941 175.618 174.090 -0.688 0.000 1.351 93 c CA 0.505 56.543 56.329 -0.485 0.000 1.744 93 c CB -1.369 40.958 42.510 -0.305 0.000 1.890 93 c HN 0.888 nan 8.230 nan 0.000 0.551 94 G N -0.386 107.538 108.800 -1.460 0.000 3.088 94 G HA2 0.481 4.441 3.960 0.000 0.000 0.217 94 G HA3 0.481 4.441 3.960 0.000 0.000 0.217 94 G C 1.345 176.027 174.900 -0.362 0.000 1.159 94 G CA 0.857 45.422 45.100 -0.892 0.000 0.760 94 G HN 0.764 nan 8.290 nan 0.000 0.550 95 A N -0.256 122.420 122.820 -0.239 0.000 1.975 95 A HA 0.348 4.668 4.320 0.000 0.000 0.197 95 A C 0.841 178.417 177.584 -0.013 0.000 1.537 95 A CA -0.071 51.978 52.037 0.019 0.000 0.972 95 A CB 0.226 19.360 19.000 0.224 0.000 1.019 95 A HN 0.133 nan 8.150 nan 0.000 0.488 96 E N 0.635 120.817 120.200 -0.029 0.000 2.585 96 E HA 0.295 4.645 4.350 0.000 0.000 0.252 96 E C 1.004 177.582 176.600 -0.037 0.000 0.981 96 E CA 1.195 57.583 56.400 -0.020 0.000 0.943 96 E CB 0.075 29.761 29.700 -0.023 0.000 0.923 96 E HN 0.979 nan 8.360 nan 0.000 0.486 97 G N 3.266 112.054 108.800 -0.020 0.000 2.194 97 G HA2 -0.268 3.692 3.960 0.000 0.000 0.236 97 G HA3 -0.268 3.692 3.960 0.000 0.000 0.236 97 G C 0.319 175.203 174.900 -0.026 0.000 0.987 97 G CA -0.123 44.963 45.100 -0.024 0.000 0.635 97 G HN 0.485 nan 8.290 nan 0.000 0.520 98 I N 1.375 121.929 120.570 -0.027 0.000 2.307 98 I HA 0.283 4.454 4.170 0.000 0.000 0.289 98 I C 1.552 177.658 176.117 -0.018 0.000 1.021 98 I CA -0.910 60.371 61.300 -0.031 0.000 1.224 98 I CB 1.421 39.393 38.000 -0.046 0.000 1.376 98 I HN -0.043 nan 8.210 nan 0.000 0.470 99 E N 4.442 124.632 120.200 -0.016 0.000 2.055 99 E HA -0.229 4.122 4.350 0.000 0.000 0.209 99 E C 0.634 177.233 176.600 -0.001 0.000 1.036 99 E CA 1.789 58.187 56.400 -0.004 0.000 0.849 99 E CB 0.082 29.779 29.700 -0.005 0.000 0.767 99 E HN 0.580 nan 8.360 nan 0.000 0.461 100 N N -0.148 118.539 118.700 -0.021 0.000 2.575 100 N HA 0.212 4.952 4.740 0.000 0.000 0.275 100 N C -0.947 174.524 175.510 -0.065 0.000 1.202 100 N CA 0.176 53.204 53.050 -0.036 0.000 0.945 100 N CB 0.955 39.415 38.487 -0.045 0.000 1.247 100 N HN 0.002 nan 8.380 nan 0.000 0.510 101 A N 0.636 123.434 122.820 -0.037 0.000 2.457 101 A HA 0.526 4.846 4.320 0.000 0.000 0.283 101 A C -0.358 177.237 177.584 0.018 0.000 1.166 101 A CA -0.615 51.408 52.037 -0.023 0.000 0.740 101 A CB 1.353 20.342 19.000 -0.019 0.000 1.181 101 A HN 0.058 nan 8.150 nan 0.000 0.446 102 K N 1.107 121.518 120.400 0.017 0.000 2.318 102 K HA 0.741 5.061 4.320 0.000 0.000 0.249 102 K C -0.081 176.569 176.600 0.083 0.000 0.942 102 K CA -0.130 56.191 56.287 0.057 0.000 0.808 102 K CB 1.536 34.074 32.500 0.064 0.000 1.189 102 K HN 0.671 nan 8.250 nan 0.000 0.428 103 T N -0.087 114.524 114.554 0.094 0.000 2.829 103 T HA 0.680 5.030 4.350 0.000 0.000 0.282 103 T C -0.276 174.470 174.700 0.077 0.000 0.990 103 T CA -0.776 61.371 62.100 0.078 0.000 1.028 103 T CB 0.895 69.795 68.868 0.052 0.000 0.951 103 T HN 0.351 nan 8.240 nan 0.000 0.460 104 V N -0.504 119.460 119.914 0.082 0.000 2.841 104 V HA 0.854 4.974 4.120 0.000 0.000 0.310 104 V C -0.125 176.030 176.094 0.101 0.000 1.090 104 V CA -0.981 61.384 62.300 0.108 0.000 0.930 104 V CB 1.542 33.459 31.823 0.156 0.000 1.014 104 V HN 1.029 nan 8.190 nan 0.000 0.425 105 S N 1.373 117.156 115.700 0.138 0.000 2.549 105 S HA 0.587 5.057 4.470 0.000 0.000 0.297 105 S C 0.944 175.660 174.600 0.193 0.000 1.115 105 S CA 0.237 58.550 58.200 0.188 0.000 1.059 105 S CB 1.685 65.060 63.200 0.291 0.000 1.046 105 S HN 1.419 nan 8.310 nan 0.000 0.506 106 T N 1.845 116.518 114.554 0.200 0.000 3.163 106 T HA 0.103 4.453 4.350 0.000 0.000 0.252 106 T C 1.376 176.160 174.700 0.140 0.000 1.056 106 T CA 0.011 62.204 62.100 0.155 0.000 0.947 106 T CB -0.811 68.230 68.868 0.288 0.000 1.016 106 T HN 0.701 nan 8.240 nan 0.000 0.554 107 F N 1.608 121.609 119.950 0.085 0.000 2.307 107 F HA 0.169 4.696 4.527 0.000 0.000 0.301 107 F C 1.980 177.815 175.800 0.057 0.000 1.076 107 F CA 0.520 58.566 58.000 0.077 0.000 1.383 107 F CB -0.331 38.712 39.000 0.073 0.000 1.055 107 F HN 0.046 nan 8.300 nan 0.000 0.526 108 R N 0.137 120.173 120.500 -0.773 0.000 2.362 108 R HA 0.107 4.447 4.340 0.000 0.000 0.227 108 R C -0.157 175.990 176.300 -0.254 0.000 0.905 108 R CA 0.139 55.874 56.100 -0.608 0.000 1.067 108 R CB -0.138 29.692 30.300 -0.783 0.000 1.078 108 R HN 0.208 nan 8.270 nan 0.000 0.516 109 N N 0.204 118.810 118.700 -0.158 0.000 2.711 109 N HA -0.028 4.712 4.740 0.000 0.000 0.263 109 N C 0.204 175.661 175.510 -0.089 0.000 1.667 109 N CA -0.141 52.860 53.050 -0.081 0.000 0.785 109 N CB 0.012 38.469 38.487 -0.050 0.000 1.231 109 N HN 0.097 nan 8.380 nan 0.000 0.503 110 H N 1.097 120.034 119.070 -0.220 0.000 2.489 110 H HA 0.021 4.578 4.556 0.000 0.000 0.293 110 H C 1.256 176.387 175.328 -0.328 0.000 1.066 110 H CA 1.516 57.295 56.048 -0.447 0.000 1.305 110 H CB 0.515 30.067 29.762 -0.349 0.000 1.386 110 H HN 0.512 nan 8.280 nan 0.000 0.551 111 A N 1.133 123.906 122.820 -0.079 0.000 2.070 111 A HA -0.112 4.208 4.320 0.000 0.000 0.220 111 A C 2.578 180.124 177.584 -0.063 0.000 1.159 111 A CA 1.000 53.013 52.037 -0.040 0.000 0.656 111 A CB -0.759 18.244 19.000 0.005 0.000 0.800 111 A HN 0.505 nan 8.150 nan 0.000 0.453 112 L N -1.184 119.994 121.223 -0.075 0.000 2.201 112 L HA -0.176 4.164 4.340 0.000 0.000 0.212 112 L C 2.328 179.192 176.870 -0.012 0.000 1.105 112 L CA 1.691 56.499 54.840 -0.053 0.000 0.775 112 L CB -0.480 41.525 42.059 -0.090 0.000 0.913 112 L HN 0.572 nan 8.230 nan 0.000 0.440 113 H N -0.799 118.128 119.070 -0.237 0.000 2.267 113 H HA -0.179 4.377 4.556 0.000 0.000 0.297 113 H C 2.480 177.726 175.328 -0.136 0.000 1.080 113 H CA 1.529 57.437 56.048 -0.233 0.000 1.278 113 H CB -0.136 29.383 29.762 -0.405 0.000 1.365 113 H HN 0.572 nan 8.280 nan 0.000 0.489 114 S N 0.655 116.370 115.700 0.025 0.000 2.383 114 S HA -0.240 4.230 4.470 0.000 0.000 0.227 114 S C 2.123 176.747 174.600 0.039 0.000 1.026 114 S CA 1.355 59.577 58.200 0.036 0.000 0.981 114 S CB -0.340 62.883 63.200 0.039 0.000 0.818 114 S HN 0.474 nan 8.310 nan 0.000 0.472 115 Q N 0.986 120.798 119.800 0.020 0.000 2.135 115 Q HA -0.028 4.312 4.340 0.000 0.000 0.204 115 Q C 1.644 177.654 176.000 0.018 0.000 0.981 115 Q CA 1.464 57.282 55.803 0.025 0.000 0.856 115 Q CB -0.259 28.488 28.738 0.015 0.000 0.902 115 Q HN 0.662 nan 8.270 nan 0.000 0.425 116 L N -0.510 120.703 121.223 -0.017 0.000 2.628 116 L HA 0.300 4.640 4.340 0.000 0.000 0.229 116 L C 0.923 177.823 176.870 0.050 0.000 1.137 116 L CA 0.179 54.995 54.840 -0.040 0.000 0.909 116 L CB 0.222 42.221 42.059 -0.101 0.000 1.137 116 L HN 0.464 nan 8.230 nan 0.000 0.470 117 G N 1.384 110.230 108.800 0.078 0.000 2.273 117 G HA2 -0.270 3.690 3.960 0.000 0.000 0.280 117 G HA3 -0.270 3.690 3.960 0.000 0.000 0.280 117 G C 0.547 175.525 174.900 0.131 0.000 1.047 117 G CA 0.539 45.716 45.100 0.128 0.000 0.869 117 G HN 0.405 nan 8.290 nan 0.000 0.502 118 V N -2.769 117.177 119.914 0.054 0.000 3.070 118 V HA 0.451 4.572 4.120 0.000 0.000 0.345 118 V C 0.311 176.363 176.094 -0.069 0.000 1.403 118 V CA 0.151 62.434 62.300 -0.028 0.000 1.155 118 V CB 0.944 32.733 31.823 -0.056 0.000 1.140 118 V HN 0.221 nan 8.190 nan 0.000 0.505 119 D N 2.049 122.445 120.400 -0.007 0.000 2.402 119 D HA 0.284 4.924 4.640 0.000 0.000 0.235 119 D C 0.214 176.538 176.300 0.040 0.000 1.226 119 D CA -0.156 53.866 54.000 0.037 0.000 0.918 119 D CB 0.207 41.047 40.800 0.066 0.000 1.043 119 D HN 0.514 nan 8.370 nan 0.000 0.506 120 I N 3.564 124.154 120.570 0.035 0.000 2.533 120 I HA -0.008 4.162 4.170 0.000 0.000 0.284 120 I C 1.365 177.526 176.117 0.072 0.000 1.109 120 I CA 0.218 61.537 61.300 0.032 0.000 1.412 120 I CB 0.995 39.005 38.000 0.017 0.000 1.396 120 I HN 0.444 nan 8.210 nan 0.000 0.543 121 Q N 3.192 123.024 119.800 0.053 0.000 2.316 121 Q HA 0.093 4.434 4.340 0.000 0.000 0.235 121 Q C 0.454 176.480 176.000 0.042 0.000 0.863 121 Q CA 0.150 55.989 55.803 0.061 0.000 0.939 121 Q CB 0.890 29.660 28.738 0.054 0.000 1.108 121 Q HN 0.871 nan 8.270 nan 0.000 0.522 122 T N -3.061 111.510 114.554 0.029 0.000 2.841 122 T HA 0.734 5.084 4.350 0.000 0.000 0.276 122 T C 0.702 175.412 174.700 0.018 0.000 1.003 122 T CA -0.205 61.907 62.100 0.020 0.000 0.995 122 T CB 1.469 70.344 68.868 0.011 0.000 1.260 122 T HN 0.322 nan 8.240 nan 0.000 0.581 123 G N 1.373 110.181 108.800 0.013 0.000 2.801 123 G HA2 -0.131 3.829 3.960 0.000 0.000 0.244 123 G HA3 -0.131 3.829 3.960 0.000 0.000 0.244 123 G C -1.300 173.610 174.900 0.016 0.000 1.385 123 G CA -0.155 44.952 45.100 0.011 0.000 0.894 123 G HN 0.794 nan 8.290 nan 0.000 0.562 124 P HA 0.002 nan 4.420 nan 0.000 0.226 124 P C 1.575 178.890 177.300 0.025 0.000 1.153 124 P CA 1.105 64.216 63.100 0.018 0.000 0.777 124 P CB 0.043 31.752 31.700 0.015 0.000 0.794 125 L N -0.951 120.286 121.223 0.025 0.000 2.653 125 L HA 0.277 4.617 4.340 0.000 0.000 0.231 125 L C 1.125 178.024 176.870 0.048 0.000 1.153 125 L CA -0.616 54.243 54.840 0.032 0.000 0.933 125 L CB -0.441 41.629 42.059 0.018 0.000 1.175 125 L HN -0.143 nan 8.230 nan 0.000 0.473 126 A N 0.241 123.092 122.820 0.051 0.000 2.540 126 A HA 0.398 4.718 4.320 0.000 0.000 0.239 126 A C 1.411 179.062 177.584 0.111 0.000 1.061 126 A CA 0.892 52.972 52.037 0.073 0.000 0.758 126 A CB -0.057 18.976 19.000 0.056 0.000 0.991 126 A HN 0.591 nan 8.150 nan 0.000 0.502 127 G N 0.902 109.814 108.800 0.187 0.000 2.213 127 G HA2 -0.178 3.782 3.960 0.000 0.000 0.236 127 G HA3 -0.178 3.782 3.960 0.000 0.000 0.236 127 G C 0.103 175.206 174.900 0.339 0.000 0.991 127 G CA 0.278 45.552 45.100 0.290 0.000 0.629 127 G HN 0.779 nan 8.290 nan 0.000 0.517 128 L N 1.181 122.517 121.223 0.189 0.000 2.365 128 L HA 0.708 5.048 4.340 0.000 0.000 0.267 128 L C 1.063 177.877 176.870 -0.093 0.000 1.033 128 L CA -0.410 54.481 54.840 0.085 0.000 0.802 128 L CB 1.587 43.673 42.059 0.045 0.000 1.267 128 L HN 0.291 nan 8.230 nan 0.000 0.457 129 T N -2.033 112.361 114.554 -0.267 0.000 2.799 129 T HA 0.273 4.623 4.350 0.000 0.000 0.286 129 T C 0.052 174.649 174.700 -0.171 0.000 0.973 129 T CA -0.586 61.299 62.100 -0.358 0.000 1.035 129 T CB 1.489 70.090 68.868 -0.445 0.000 0.932 129 T HN 0.453 nan 8.240 nan 0.000 0.469 130 S N 1.291 116.903 115.700 -0.148 0.000 2.579 130 S HA 0.244 4.714 4.470 0.000 0.000 0.275 130 S C 0.573 175.084 174.600 -0.148 0.000 1.345 130 S CA -0.700 57.423 58.200 -0.129 0.000 1.031 130 S CB 0.106 63.219 63.200 -0.145 0.000 0.892 130 S HN 0.775 nan 8.310 nan 0.000 0.529 131 R N 1.806 122.217 120.500 -0.149 0.000 2.484 131 R HA 0.491 4.832 4.340 0.000 0.000 0.293 131 R C -0.452 175.713 176.300 -0.225 0.000 1.023 131 R CA 0.806 56.790 56.100 -0.193 0.000 1.037 131 R CB -0.337 29.863 30.300 -0.167 0.000 0.951 131 R HN 0.656 nan 8.270 nan 0.000 0.418 132 A N 2.841 125.530 122.820 -0.220 0.000 2.608 132 A HA 0.621 4.941 4.320 0.000 0.000 0.292 132 A C -1.740 175.800 177.584 -0.073 0.000 1.066 132 A CA -0.725 51.237 52.037 -0.126 0.000 0.676 132 A CB 1.737 20.745 19.000 0.014 0.000 1.277 132 A HN 0.427 nan 8.150 nan 0.000 0.413 133 V N 1.424 121.356 119.914 0.029 0.000 2.577 133 V HA 0.549 4.669 4.120 0.000 0.000 0.303 133 V C -0.885 175.286 176.094 0.130 0.000 1.042 133 V CA -0.122 62.227 62.300 0.081 0.000 0.872 133 V CB 1.466 33.337 31.823 0.080 0.000 0.998 133 V HN 0.686 nan 8.190 nan 0.000 0.423 134 I N 4.916 125.552 120.570 0.110 0.000 2.447 134 I HA 0.492 4.662 4.170 0.000 0.000 0.287 134 I C -0.732 175.442 176.117 0.094 0.000 1.023 134 I CA -0.863 60.462 61.300 0.042 0.000 1.083 134 I CB 2.231 40.198 38.000 -0.055 0.000 1.245 134 I HN 0.263 nan 8.210 nan 0.000 0.434 135 V N 7.310 127.292 119.914 0.113 0.000 2.370 135 V HA 0.459 4.579 4.120 0.000 0.000 0.279 135 V C 0.028 176.167 176.094 0.075 0.000 1.029 135 V CA -0.441 61.934 62.300 0.126 0.000 0.870 135 V CB 1.457 33.392 31.823 0.187 0.000 0.984 135 V HN 0.473 nan 8.190 nan 0.000 0.451 136 L N 4.487 125.744 121.223 0.057 0.000 2.334 136 L HA 0.615 4.955 4.340 0.000 0.000 0.276 136 L C 0.023 176.914 176.870 0.034 0.000 1.014 136 L CA -0.856 54.007 54.840 0.039 0.000 0.815 136 L CB 1.946 44.026 42.059 0.036 0.000 1.268 136 L HN 0.721 nan 8.230 nan 0.000 0.428 137 D N 0.123 120.539 120.400 0.028 0.000 2.478 137 D HA 0.064 4.704 4.640 0.000 0.000 0.274 137 D C 0.513 176.825 176.300 0.020 0.000 1.234 137 D CA -0.479 53.535 54.000 0.024 0.000 1.069 137 D CB 0.527 41.341 40.800 0.022 0.000 1.113 137 D HN 0.454 nan 8.370 nan 0.000 0.571 138 E N -1.392 118.818 120.200 0.017 0.000 2.463 138 E HA -0.096 4.254 4.350 0.000 0.000 0.201 138 E C 0.856 177.464 176.600 0.013 0.000 1.045 138 E CA 0.835 57.245 56.400 0.017 0.000 0.872 138 E CB -0.116 29.593 29.700 0.014 0.000 0.797 138 E HN 0.315 nan 8.360 nan 0.000 0.538 139 Q N -0.313 119.494 119.800 0.011 0.000 2.194 139 Q HA 0.184 4.525 4.340 0.000 0.000 0.214 139 Q C -0.098 175.906 176.000 0.007 0.000 0.838 139 Q CA -0.139 55.669 55.803 0.007 0.000 0.972 139 Q CB 0.527 29.269 28.738 0.007 0.000 1.131 139 Q HN 0.143 nan 8.270 nan 0.000 0.498 140 N N 1.279 119.985 118.700 0.010 0.000 2.800 140 N HA -0.193 4.547 4.740 0.000 0.000 0.250 140 N C -0.326 175.192 175.510 0.013 0.000 1.078 140 N CA 0.995 54.052 53.050 0.012 0.000 0.804 140 N CB -1.664 36.826 38.487 0.004 0.000 1.135 140 N HN 0.499 nan 8.380 nan 0.000 0.565 141 N N 0.085 118.793 118.700 0.013 0.000 2.514 141 N HA 0.311 5.051 4.740 0.000 0.000 0.277 141 N C -0.275 175.242 175.510 0.012 0.000 1.126 141 N CA -0.423 52.633 53.050 0.011 0.000 0.978 141 N CB 0.900 39.395 38.487 0.012 0.000 1.106 141 N HN -0.010 nan 8.380 nan 0.000 0.461 142 V N 5.345 125.260 119.914 0.001 0.000 2.479 142 V HA 0.026 4.146 4.120 0.000 0.000 0.281 142 V C 1.343 177.448 176.094 0.019 0.000 1.031 142 V CA 0.082 62.378 62.300 -0.007 0.000 1.038 142 V CB 0.283 32.074 31.823 -0.054 0.000 0.981 142 V HN 0.741 nan 8.190 nan 0.000 0.478 143 L N 3.603 124.855 121.223 0.050 0.000 2.298 143 L HA 0.289 4.629 4.340 0.000 0.000 0.209 143 L C 0.693 177.651 176.870 0.145 0.000 1.084 143 L CA 0.531 55.420 54.840 0.080 0.000 0.816 143 L CB 0.008 42.117 42.059 0.083 0.000 0.967 143 L HN 0.812 nan 8.230 nan 0.000 0.460 144 H N -0.543 118.541 119.070 0.023 0.000 3.094 144 H HA 0.456 5.012 4.556 0.000 0.000 0.346 144 H C -1.241 174.107 175.328 0.033 0.000 1.238 144 H CA -0.837 55.230 56.048 0.033 0.000 1.209 144 H CB 1.722 31.514 29.762 0.049 0.000 1.911 144 H HN -0.039 nan 8.280 nan 0.000 0.540 145 S N 4.059 119.348 115.700 -0.684 0.000 2.537 145 S HA 0.452 4.922 4.470 0.000 0.000 0.270 145 S C -1.579 172.837 174.600 -0.307 0.000 1.142 145 S CA -0.970 57.015 58.200 -0.358 0.000 0.870 145 S CB 2.218 65.265 63.200 -0.256 0.000 1.112 145 S HN 0.807 nan 8.310 nan 0.000 0.466 146 Q N 1.763 121.582 119.800 0.031 0.000 2.263 146 Q HA 0.533 4.874 4.340 0.000 0.000 0.262 146 Q C -2.282 173.609 176.000 -0.183 0.000 0.984 146 Q CA -0.857 54.921 55.803 -0.043 0.000 0.813 146 Q CB 1.727 30.417 28.738 -0.080 0.000 1.299 146 Q HN 0.785 nan 8.270 nan 0.000 0.428 147 L N 5.213 126.082 121.223 -0.591 0.000 2.264 147 L HA 0.372 4.712 4.340 0.000 0.000 0.287 147 L C -1.078 175.531 176.870 -0.435 0.000 1.039 147 L CA -0.303 54.010 54.840 -0.877 0.000 0.829 147 L CB 1.334 42.587 42.059 -1.343 0.000 1.211 147 L HN 0.518 nan 8.230 nan 0.000 0.427 148 V N 6.170 125.893 119.914 -0.317 0.000 2.486 148 V HA -0.079 4.042 4.120 0.000 0.000 0.290 148 V C 1.467 177.441 176.094 -0.200 0.000 0.991 148 V CA 0.355 62.517 62.300 -0.229 0.000 1.142 148 V CB -0.442 31.258 31.823 -0.205 0.000 0.926 148 V HN 0.850 nan 8.190 nan 0.000 0.472 149 E N 3.104 123.203 120.200 -0.168 0.000 2.160 149 E HA -0.157 4.193 4.350 0.000 0.000 0.195 149 E C 0.294 176.828 176.600 -0.110 0.000 0.991 149 E CA 1.095 57.414 56.400 -0.136 0.000 0.810 149 E CB 0.191 29.826 29.700 -0.109 0.000 0.742 149 E HN 0.797 nan 8.360 nan 0.000 0.466 150 E N 0.007 120.144 120.200 -0.104 0.000 2.235 150 E HA 0.193 4.544 4.350 0.000 0.000 0.252 150 E C 0.379 176.929 176.600 -0.082 0.000 0.886 150 E CA -0.218 56.134 56.400 -0.081 0.000 0.767 150 E CB 1.365 31.025 29.700 -0.066 0.000 1.205 150 E HN 0.030 nan 8.360 nan 0.000 0.421 151 I N 2.679 123.206 120.570 -0.073 0.000 2.300 151 I HA -0.323 3.847 4.170 0.000 0.000 0.252 151 I C 2.183 178.278 176.117 -0.037 0.000 1.119 151 I CA 1.271 62.535 61.300 -0.060 0.000 1.384 151 I CB -0.294 37.681 38.000 -0.042 0.000 1.062 151 I HN 0.383 nan 8.210 nan 0.000 0.426 152 K N 1.723 122.105 120.400 -0.030 0.000 2.522 152 K HA 0.029 4.349 4.320 0.000 0.000 0.194 152 K C 0.280 176.864 176.600 -0.025 0.000 1.026 152 K CA 0.355 56.634 56.287 -0.014 0.000 1.119 152 K CB -0.266 32.228 32.500 -0.009 0.000 0.856 152 K HN 0.412 nan 8.250 nan 0.000 0.513 153 E N 1.672 121.840 120.200 -0.052 0.000 2.204 153 E HA 0.087 4.437 4.350 0.000 0.000 0.276 153 E C -1.175 175.362 176.600 -0.106 0.000 0.974 153 E CA -0.551 55.805 56.400 -0.073 0.000 0.815 153 E CB 1.240 30.887 29.700 -0.089 0.000 1.119 153 E HN 0.261 nan 8.360 nan 0.000 0.393 154 E N 4.418 124.544 120.200 -0.122 0.000 2.316 154 E HA 0.203 4.553 4.350 0.000 0.000 0.275 154 E C -2.161 174.215 176.600 -0.374 0.000 1.029 154 E CA -1.816 54.459 56.400 -0.209 0.000 0.871 154 E CB 0.786 30.398 29.700 -0.147 0.000 1.022 154 E HN 0.287 nan 8.360 nan 0.000 0.418 155 P HA -0.013 nan 4.420 nan 0.000 0.271 155 P C -0.673 176.202 177.300 -0.708 0.000 1.233 155 P CA -0.284 62.436 63.100 -0.634 0.000 0.789 155 P CB 0.430 31.700 31.700 -0.718 0.000 0.951 156 N N 1.026 119.488 118.700 -0.397 0.000 2.739 156 N HA 0.023 4.763 4.740 0.000 0.000 0.266 156 N C 0.525 175.893 175.510 -0.236 0.000 1.168 156 N CA 0.300 53.200 53.050 -0.250 0.000 1.055 156 N CB -0.641 37.790 38.487 -0.093 0.000 1.393 156 N HN 0.405 nan 8.380 nan 0.000 0.514 157 Y N 0.606 120.754 120.300 -0.254 0.000 2.224 157 Y HA -0.215 4.335 4.550 0.000 0.000 0.289 157 Y C 2.119 177.955 175.900 -0.107 0.000 1.146 157 Y CA 0.676 58.542 58.100 -0.390 0.000 1.182 157 Y CB 0.292 38.510 38.460 -0.404 0.000 0.983 157 Y HN 0.438 nan 8.280 nan 0.000 0.524 158 E N 0.747 121.000 120.200 0.087 0.000 2.077 158 E HA -0.205 4.146 4.350 0.000 0.000 0.193 158 E C 2.227 178.816 176.600 -0.018 0.000 0.989 158 E CA 1.318 57.753 56.400 0.059 0.000 0.800 158 E CB -0.308 29.410 29.700 0.029 0.000 0.746 158 E HN 0.349 nan 8.360 nan 0.000 0.452 159 A N 0.580 123.334 122.820 -0.110 0.000 1.933 159 A HA -0.069 4.251 4.320 0.000 0.000 0.218 159 A C 2.400 179.719 177.584 -0.442 0.000 1.175 159 A CA 2.012 53.875 52.037 -0.289 0.000 0.628 159 A CB -0.920 17.861 19.000 -0.365 0.000 0.814 159 A HN 0.380 nan 8.150 nan 0.000 0.444 160 A N -0.325 122.332 122.820 -0.271 0.000 1.898 160 A HA 0.033 4.354 4.320 0.000 0.000 0.216 160 A C 2.140 179.791 177.584 0.112 0.000 1.181 160 A CA 1.390 53.413 52.037 -0.023 0.000 0.620 160 A CB -0.537 18.635 19.000 0.287 0.000 0.819 160 A HN 0.462 nan 8.150 nan 0.000 0.442 161 L N -0.767 120.563 121.223 0.178 0.000 2.093 161 L HA -0.131 4.209 4.340 0.000 0.000 0.208 161 L C 3.065 179.965 176.870 0.049 0.000 1.085 161 L CA 0.828 55.750 54.840 0.137 0.000 0.755 161 L CB -0.586 41.569 42.059 0.160 0.000 0.904 161 L HN 0.417 nan 8.230 nan 0.000 0.435 162 A N 0.483 123.309 122.820 0.011 0.000 1.917 162 A HA -0.205 4.115 4.320 0.000 0.000 0.219 162 A C 2.282 179.863 177.584 -0.005 0.000 1.182 162 A CA 2.218 54.250 52.037 -0.009 0.000 0.633 162 A CB -1.025 17.953 19.000 -0.036 0.000 0.819 162 A HN 0.346 nan 8.150 nan 0.000 0.448 163 V N -2.842 117.066 119.914 -0.011 0.000 2.970 163 V HA 0.010 4.130 4.120 0.000 0.000 0.260 163 V C 1.883 177.993 176.094 0.027 0.000 1.100 163 V CA 1.639 63.948 62.300 0.015 0.000 1.122 163 V CB -0.689 31.157 31.823 0.039 0.000 0.721 163 V HN 0.431 nan 8.190 nan 0.000 0.483 164 L N 0.162 121.402 121.223 0.027 0.000 2.554 164 L HA 0.635 4.975 4.340 0.000 0.000 0.225 164 L C 1.076 177.953 176.870 0.012 0.000 1.104 164 L CA 0.630 55.483 54.840 0.022 0.000 0.866 164 L CB -0.046 42.025 42.059 0.021 0.000 1.047 164 L HN 0.513 nan 8.230 nan 0.000 0.468 165 A N 0.000 122.827 122.820 0.011 0.000 2.254 165 A HA 0.000 4.320 4.320 0.000 0.000 0.244 165 A CA 0.000 52.041 52.037 0.007 0.000 0.836 165 A CB 0.000 19.003 19.000 0.005 0.000 0.831 165 A HN 0.000 nan 8.150 nan 0.000 0.486