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 2q2g_1_B DATA FIRST_RESID 7 DATA SEQUENCE EVPLLVTLEE LYLGKRKKIK VTRXXXXXXX XXXEENIVEV EIKPGWKDGT DATA SEQUENCE KLTYSGEGDQ ESPGTSPGDL VLIIQTKTHP RFTRDDCHLI XKVTIPLVRA DATA SEQUENCE LTGFTCPVTT LDXRNLQIPI KEIVNPKTRK IVXNEGXPIK NQPGQKGDLI DATA SEQUENCE LEFDICFPKS LTPEQKKLIK EAL 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 7 E HA 0.000 nan 4.350 nan 0.000 0.291 7 E C 0.000 176.599 176.600 -0.001 0.000 1.382 7 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 7 E CB 0.000 29.698 29.700 -0.004 0.000 0.812 8 V N 2.132 122.045 119.914 -0.002 0.000 2.444 8 V HA 0.403 4.531 4.120 0.013 0.000 0.294 8 V C -2.232 173.859 176.094 -0.005 0.000 1.022 8 V CA -1.698 60.599 62.300 -0.005 0.000 0.850 8 V CB 1.495 33.312 31.823 -0.009 0.000 0.992 8 V HN 0.505 nan 8.190 nan 0.000 0.426 9 P HA 0.171 nan 4.420 nan 0.000 0.271 9 P C -0.896 176.406 177.300 0.003 0.000 1.216 9 P CA -0.261 62.840 63.100 0.001 0.000 0.776 9 P CB 1.596 33.298 31.700 0.003 0.000 0.881 10 L N 4.409 125.639 121.223 0.011 0.000 2.366 10 L HA 0.321 4.669 4.340 0.013 0.000 0.266 10 L C -0.935 175.955 176.870 0.034 0.000 1.010 10 L CA -0.779 54.073 54.840 0.019 0.000 0.879 10 L CB 0.375 42.451 42.059 0.027 0.000 1.228 10 L HN 0.090 nan 8.230 nan 0.000 0.439 11 L N 5.870 127.111 121.223 0.029 0.000 2.418 11 L HA 0.495 4.843 4.340 0.013 0.000 0.274 11 L C 0.160 177.060 176.870 0.049 0.000 1.135 11 L CA 0.286 55.148 54.840 0.037 0.000 0.870 11 L CB 1.052 43.127 42.059 0.028 0.000 1.154 11 L HN 0.499 nan 8.230 nan 0.000 0.462 12 V N -0.376 119.576 119.914 0.065 0.000 3.102 12 V HA 0.935 5.063 4.120 0.013 0.000 0.312 12 V C -0.012 176.131 176.094 0.081 0.000 1.135 12 V CA -0.633 61.713 62.300 0.077 0.000 1.022 12 V CB 1.878 33.763 31.823 0.103 0.000 1.056 12 V HN 0.748 nan 8.190 nan 0.000 0.436 13 T N -0.792 113.814 114.554 0.087 0.000 2.936 13 T HA 0.580 4.938 4.350 0.013 0.000 0.282 13 T C 0.905 175.681 174.700 0.126 0.000 1.003 13 T CA -0.642 61.522 62.100 0.106 0.000 1.005 13 T CB 1.506 70.433 68.868 0.099 0.000 1.097 13 T HN 0.645 nan 8.240 nan 0.000 0.532 14 L N 0.160 121.481 121.223 0.163 0.000 2.201 14 L HA -0.054 4.294 4.340 0.013 0.000 0.212 14 L C 2.643 179.583 176.870 0.117 0.000 1.105 14 L CA 1.323 56.238 54.840 0.124 0.000 0.775 14 L CB -0.490 41.619 42.059 0.083 0.000 0.913 14 L HN 0.748 nan 8.230 nan 0.000 0.440 15 E N 0.068 120.353 120.200 0.142 0.000 2.072 15 E HA -0.191 4.167 4.350 0.013 0.000 0.191 15 E C 2.010 178.692 176.600 0.137 0.000 0.985 15 E CA 0.957 57.438 56.400 0.134 0.000 0.801 15 E CB -0.037 29.738 29.700 0.125 0.000 0.750 15 E HN 0.440 nan 8.360 nan 0.000 0.452 16 E N -0.124 120.137 120.200 0.102 0.000 2.204 16 E HA -0.126 4.232 4.350 0.013 0.000 0.194 16 E C 1.386 178.015 176.600 0.048 0.000 0.989 16 E CA 0.479 56.919 56.400 0.067 0.000 0.824 16 E CB 0.076 29.814 29.700 0.064 0.000 0.756 16 E HN 0.113 nan 8.360 nan 0.000 0.477 17 L N -0.428 120.843 121.223 0.080 0.000 2.375 17 L HA -0.044 4.304 4.340 0.013 0.000 0.215 17 L C 1.860 178.757 176.870 0.045 0.000 1.108 17 L CA 1.084 55.961 54.840 0.061 0.000 0.830 17 L CB -0.419 41.701 42.059 0.103 0.000 0.959 17 L HN 0.146 nan 8.230 nan 0.000 0.457 18 Y N -0.627 119.644 120.300 -0.048 0.000 2.153 18 Y HA -0.100 4.457 4.550 0.012 0.000 0.289 18 Y C 2.116 177.972 175.900 -0.073 0.000 1.119 18 Y CA 1.654 59.712 58.100 -0.070 0.000 1.116 18 Y CB 0.019 38.429 38.460 -0.083 0.000 1.004 18 Y HN 0.026 nan 8.280 nan 0.000 0.501 19 L N -0.809 120.386 121.223 -0.046 0.000 2.130 19 L HA 0.321 4.669 4.340 0.013 0.000 0.200 19 L C 0.771 177.558 176.870 -0.138 0.000 1.075 19 L CA 0.642 55.404 54.840 -0.131 0.000 0.768 19 L CB -0.542 41.529 42.059 0.022 0.000 0.933 19 L HN 0.383 nan 8.230 nan 0.000 0.451 20 G N 0.399 109.146 108.800 -0.089 0.000 2.453 20 G HA2 0.193 4.161 3.960 0.013 0.000 0.665 20 G HA3 0.193 4.161 3.960 0.013 0.000 0.665 20 G C -1.648 173.212 174.900 -0.067 0.000 1.411 20 G CA -0.756 44.271 45.100 -0.122 0.000 0.889 20 G HN 0.128 nan 8.290 nan 0.000 0.651 21 K N 0.046 120.408 120.400 -0.063 0.000 2.568 21 K HA 0.717 5.045 4.320 0.013 0.000 0.273 21 K C -0.681 175.911 176.600 -0.013 0.000 0.951 21 K CA -0.898 55.375 56.287 -0.023 0.000 0.854 21 K CB 1.336 33.839 32.500 0.004 0.000 1.424 21 K HN 0.601 nan 8.250 nan 0.000 0.427 22 R N 3.519 124.019 120.500 0.001 0.000 2.335 22 R HA 0.325 4.673 4.340 0.013 0.000 0.302 22 R C -0.524 175.789 176.300 0.021 0.000 1.147 22 R CA -0.810 55.300 56.100 0.017 0.000 1.111 22 R CB 0.942 31.251 30.300 0.015 0.000 1.122 22 R HN 0.450 nan 8.270 nan 0.000 0.557 23 K N 1.845 122.261 120.400 0.027 0.000 2.138 23 K HA 0.197 4.525 4.320 0.013 0.000 0.251 23 K C -0.014 176.588 176.600 0.003 0.000 1.015 23 K CA -0.206 56.091 56.287 0.017 0.000 0.917 23 K CB 0.916 33.429 32.500 0.022 0.000 1.021 23 K HN 0.182 nan 8.250 nan 0.000 0.485 24 K N 2.423 122.820 120.400 -0.005 0.000 2.478 24 K HA 0.296 4.624 4.320 0.013 0.000 0.236 24 K C -0.666 175.918 176.600 -0.025 0.000 1.021 24 K CA -0.475 55.803 56.287 -0.016 0.000 1.010 24 K CB 0.590 33.085 32.500 -0.007 0.000 1.331 24 K HN 0.307 nan 8.250 nan 0.000 0.470 25 I N 2.250 122.792 120.570 -0.048 0.000 2.532 25 I HA 0.212 4.389 4.170 0.013 0.000 0.292 25 I C 0.435 176.522 176.117 -0.051 0.000 1.014 25 I CA -0.597 60.672 61.300 -0.051 0.000 1.340 25 I CB 0.776 38.731 38.000 -0.074 0.000 1.422 25 I HN 0.340 nan 8.210 nan 0.000 0.528 26 K N 3.999 124.377 120.400 -0.036 0.000 2.185 26 K HA 0.700 5.027 4.320 0.013 0.000 0.269 26 K C -1.072 175.509 176.600 -0.033 0.000 0.987 26 K CA -0.581 55.688 56.287 -0.030 0.000 0.865 26 K CB 2.078 34.566 32.500 -0.019 0.000 1.090 26 K HN 0.304 nan 8.250 nan 0.000 0.450 27 V N 1.333 121.228 119.914 -0.031 0.000 2.760 27 V HA 0.278 4.406 4.120 0.013 0.000 0.309 27 V C -0.520 175.564 176.094 -0.017 0.000 1.077 27 V CA -0.875 61.408 62.300 -0.028 0.000 0.910 27 V CB 2.108 33.908 31.823 -0.039 0.000 1.008 27 V HN 0.815 nan 8.190 nan 0.000 0.424 28 T N 5.327 119.874 114.554 -0.012 0.000 2.779 28 T HA 0.737 5.094 4.350 0.013 0.000 0.280 28 T C -0.347 174.350 174.700 -0.004 0.000 0.987 28 T CA -0.535 61.561 62.100 -0.007 0.000 0.966 28 T CB 0.463 69.327 68.868 -0.006 0.000 0.933 28 T HN 0.906 nan 8.240 nan 0.000 0.442 41 E N 2.578 122.777 120.200 -0.002 0.000 2.114 41 E HA 0.505 4.863 4.350 0.013 0.000 0.266 41 E C -1.004 175.593 176.600 -0.005 0.000 0.896 41 E CA -0.549 55.849 56.400 -0.005 0.000 0.750 41 E CB 0.509 30.206 29.700 -0.004 0.000 1.121 41 E HN 0.488 nan 8.360 nan 0.000 0.413 42 N N 3.160 121.856 118.700 -0.008 0.000 2.328 42 N HA 0.524 5.272 4.740 0.013 0.000 0.299 42 N C -0.977 174.523 175.510 -0.017 0.000 1.179 42 N CA -0.732 52.313 53.050 -0.008 0.000 0.793 42 N CB 1.154 39.638 38.487 -0.004 0.000 1.366 42 N HN 0.285 nan 8.380 nan 0.000 0.493 43 I N 0.801 121.362 120.570 -0.016 0.000 2.362 43 I HA 0.379 4.557 4.170 0.013 0.000 0.289 43 I C -0.832 175.265 176.117 -0.032 0.000 0.994 43 I CA -1.225 60.061 61.300 -0.024 0.000 1.158 43 I CB 1.580 39.571 38.000 -0.015 0.000 1.315 43 I HN 0.245 nan 8.210 nan 0.000 0.451 44 V N 5.880 125.756 119.914 -0.065 0.000 2.417 44 V HA 0.266 4.394 4.120 0.013 0.000 0.291 44 V C 0.082 176.113 176.094 -0.104 0.000 1.024 44 V CA -0.801 61.440 62.300 -0.097 0.000 0.861 44 V CB 1.588 33.290 31.823 -0.202 0.000 0.985 44 V HN 0.664 nan 8.190 nan 0.000 0.436 45 E N 3.226 123.402 120.200 -0.041 0.000 2.223 45 E HA 0.410 4.768 4.350 0.013 0.000 0.282 45 E C -1.102 175.509 176.600 0.017 0.000 1.046 45 E CA -0.283 56.114 56.400 -0.003 0.000 0.857 45 E CB 1.847 31.569 29.700 0.037 0.000 1.055 45 E HN 0.442 nan 8.360 nan 0.000 0.409 46 V N 3.689 123.608 119.914 0.008 0.000 2.409 46 V HA 0.139 4.266 4.120 0.013 0.000 0.291 46 V C 0.114 176.297 176.094 0.148 0.000 1.020 46 V CA -0.728 61.628 62.300 0.094 0.000 0.848 46 V CB 1.506 33.324 31.823 -0.008 0.000 0.990 46 V HN 0.662 nan 8.190 nan 0.000 0.430 47 E N 4.806 125.132 120.200 0.210 0.000 2.343 47 E HA 0.404 4.762 4.350 0.013 0.000 0.269 47 E C -1.227 175.445 176.600 0.119 0.000 1.047 47 E CA -0.599 55.872 56.400 0.118 0.000 0.874 47 E CB 0.992 30.742 29.700 0.083 0.000 1.033 47 E HN 0.462 nan 8.360 nan 0.000 0.409 48 I N 4.119 124.645 120.570 -0.072 0.000 2.410 48 I HA 0.274 4.452 4.170 0.013 0.000 0.286 48 I C -0.120 175.608 176.117 -0.648 0.000 1.009 48 I CA -0.613 60.534 61.300 -0.256 0.000 1.111 48 I CB 1.287 39.271 38.000 -0.026 0.000 1.262 48 I HN 0.525 nan 8.210 nan 0.000 0.443 49 K N 6.597 126.086 120.400 -1.518 0.000 2.118 49 K HA 0.475 4.803 4.320 0.013 0.000 0.267 49 K C -2.449 173.641 176.600 -0.850 0.000 0.991 49 K CA -1.575 54.019 56.287 -1.156 0.000 0.916 49 K CB 1.033 32.767 32.500 -1.276 0.000 1.041 49 K HN 0.213 nan 8.250 nan 0.000 0.455 50 P HA -0.025 nan 4.420 nan 0.000 0.267 50 P C 0.463 177.637 177.300 -0.210 0.000 1.205 50 P CA 0.773 63.699 63.100 -0.291 0.000 0.765 50 P CB 0.625 32.165 31.700 -0.266 0.000 0.828 51 G N 1.206 109.957 108.800 -0.081 0.000 2.217 51 G HA2 -0.196 3.771 3.960 0.013 0.000 0.246 51 G HA3 -0.196 3.771 3.960 0.013 0.000 0.246 51 G C -0.268 174.736 174.900 0.173 0.000 0.990 51 G CA -0.702 44.412 45.100 0.024 0.000 0.627 51 G HN 0.331 nan 8.290 nan 0.000 0.522 52 W N 2.394 123.691 121.300 -0.005 0.000 2.257 52 W HA 0.528 5.195 4.660 0.012 0.000 0.337 52 W C 0.959 177.481 176.519 0.006 0.000 1.321 52 W CA -0.078 57.268 57.345 0.002 0.000 1.267 52 W CB 0.282 29.747 29.460 0.009 0.000 1.187 52 W HN 0.176 nan 8.180 nan 0.000 0.565 53 K N 1.739 122.252 120.400 0.188 0.000 2.168 53 K HA 0.226 4.554 4.320 0.013 0.000 0.239 53 K C -0.589 176.041 176.600 0.049 0.000 0.999 53 K CA -1.101 55.242 56.287 0.094 0.000 0.900 53 K CB 0.846 33.377 32.500 0.050 0.000 1.111 53 K HN 0.184 nan 8.250 nan 0.000 0.452 54 D N -0.395 120.028 120.400 0.038 0.000 2.443 54 D HA 0.194 4.842 4.640 0.013 0.000 0.239 54 D C 1.011 177.302 176.300 -0.014 0.000 1.136 54 D CA 1.788 55.799 54.000 0.018 0.000 0.879 54 D CB 0.632 41.447 40.800 0.024 0.000 1.195 54 D HN 0.717 nan 8.370 nan 0.000 0.443 55 G N 1.208 109.990 108.800 -0.029 0.000 2.232 55 G HA2 -0.286 3.682 3.960 0.013 0.000 0.226 55 G HA3 -0.286 3.682 3.960 0.013 0.000 0.226 55 G C 0.595 175.439 174.900 -0.093 0.000 0.996 55 G CA 0.042 45.113 45.100 -0.048 0.000 0.626 55 G HN 0.605 nan 8.290 nan 0.000 0.509 56 T N 1.993 116.462 114.554 -0.142 0.000 2.822 56 T HA 0.318 4.676 4.350 0.013 0.000 0.288 56 T C 0.424 174.976 174.700 -0.246 0.000 0.991 56 T CA 1.141 63.076 62.100 -0.275 0.000 1.176 56 T CB 0.937 69.503 68.868 -0.504 0.000 0.951 56 T HN 0.573 nan 8.240 nan 0.000 0.526 57 K N 4.091 124.362 120.400 -0.216 0.000 2.156 57 K HA 0.528 4.856 4.320 0.013 0.000 0.271 57 K C -0.871 175.632 176.600 -0.161 0.000 0.995 57 K CA -0.659 55.541 56.287 -0.145 0.000 0.890 57 K CB 0.526 32.969 32.500 -0.095 0.000 1.073 57 K HN 0.503 nan 8.250 nan 0.000 0.454 58 L N 2.959 124.137 121.223 -0.075 0.000 2.386 58 L HA 0.453 4.801 4.340 0.013 0.000 0.271 58 L C -0.687 176.236 176.870 0.089 0.000 0.993 58 L CA -0.924 53.914 54.840 -0.002 0.000 0.819 58 L CB 2.382 44.517 42.059 0.128 0.000 1.294 58 L HN 0.668 nan 8.230 nan 0.000 0.414 59 T N 0.987 115.557 114.554 0.026 0.000 2.841 59 T HA 0.534 4.892 4.350 0.013 0.000 0.285 59 T C -1.246 173.431 174.700 -0.038 0.000 0.991 59 T CA -0.440 61.692 62.100 0.053 0.000 0.966 59 T CB 0.918 69.779 68.868 -0.012 0.000 0.962 59 T HN 0.156 nan 8.240 nan 0.000 0.438 60 Y N 2.287 122.587 120.300 -0.001 0.000 2.388 60 Y HA 0.417 4.975 4.550 0.013 0.000 0.328 60 Y C 0.981 176.883 175.900 0.003 0.000 0.963 60 Y CA -1.094 57.010 58.100 0.006 0.000 1.240 60 Y CB 1.101 39.567 38.460 0.011 0.000 1.118 60 Y HN 0.699 nan 8.280 nan 0.000 0.484 61 S N 0.955 116.693 115.700 0.063 0.000 2.585 61 S HA 0.472 4.950 4.470 0.013 0.000 0.273 61 S C 1.301 175.940 174.600 0.064 0.000 1.339 61 S CA 0.187 58.415 58.200 0.047 0.000 1.028 61 S CB 1.114 64.320 63.200 0.010 0.000 0.906 61 S HN 1.394 nan 8.310 nan 0.000 0.528 62 G N 1.438 110.267 108.800 0.047 0.000 2.245 62 G HA2 -0.243 3.724 3.960 0.013 0.000 0.264 62 G HA3 -0.243 3.724 3.960 0.013 0.000 0.264 62 G C 0.481 175.409 174.900 0.047 0.000 0.985 62 G CA 0.359 45.484 45.100 0.042 0.000 0.625 62 G HN 0.703 nan 8.290 nan 0.000 0.536 63 E N 1.069 121.309 120.200 0.066 0.000 2.437 63 E HA 0.301 4.659 4.350 0.013 0.000 0.189 63 E C 1.481 178.101 176.600 0.034 0.000 1.054 63 E CA 0.669 57.101 56.400 0.052 0.000 0.874 63 E CB 0.321 30.062 29.700 0.069 0.000 1.011 63 E HN 0.639 nan 8.360 nan 0.000 0.474 64 G N 0.126 108.945 108.800 0.033 0.000 2.642 64 G HA2 0.192 4.160 3.960 0.013 0.000 0.291 64 G HA3 0.192 4.160 3.960 0.013 0.000 0.291 64 G C -0.282 174.627 174.900 0.015 0.000 1.345 64 G CA -0.588 44.525 45.100 0.022 0.000 1.043 64 G HN -0.117 nan 8.290 nan 0.000 0.528 65 D N 0.107 120.513 120.400 0.011 0.000 2.350 65 D HA 0.152 4.800 4.640 0.013 0.000 0.249 65 D C 0.042 176.347 176.300 0.009 0.000 1.119 65 D CA 0.431 54.436 54.000 0.008 0.000 0.886 65 D CB 1.774 42.578 40.800 0.006 0.000 1.195 65 D HN 0.319 nan 8.370 nan 0.000 0.437 66 Q N 1.657 121.462 119.800 0.007 0.000 2.303 66 Q HA 0.050 4.398 4.340 0.013 0.000 0.257 66 Q C 0.707 176.710 176.000 0.005 0.000 0.941 66 Q CA -0.347 55.460 55.803 0.007 0.000 0.931 66 Q CB 1.131 29.873 28.738 0.007 0.000 1.215 66 Q HN 0.494 nan 8.270 nan 0.000 0.437 67 E N 2.246 122.448 120.200 0.005 0.000 2.158 67 E HA 0.000 4.358 4.350 0.013 0.000 0.191 67 E C -0.549 176.053 176.600 0.003 0.000 0.982 67 E CA 0.535 56.937 56.400 0.004 0.000 0.823 67 E CB 0.472 30.174 29.700 0.003 0.000 0.766 67 E HN 0.540 nan 8.360 nan 0.000 0.468 68 S N -1.115 114.587 115.700 0.003 0.000 2.565 68 S HA 0.218 4.696 4.470 0.013 0.000 0.269 68 S C -2.459 172.143 174.600 0.003 0.000 1.153 68 S CA -1.027 57.174 58.200 0.003 0.000 0.835 68 S CB 1.725 64.926 63.200 0.003 0.000 1.122 68 S HN -0.113 nan 8.310 nan 0.000 0.462 69 P HA -0.029 nan 4.420 nan 0.000 0.216 69 P C 1.275 178.577 177.300 0.003 0.000 1.150 69 P CA 1.079 64.181 63.100 0.003 0.000 0.837 69 P CB -0.046 31.655 31.700 0.003 0.000 0.786 70 G N -1.944 106.857 108.800 0.003 0.000 2.956 70 G HA2 0.025 3.993 3.960 0.013 0.000 0.207 70 G HA3 0.025 3.993 3.960 0.013 0.000 0.207 70 G C 0.047 174.949 174.900 0.003 0.000 1.162 70 G CA 0.377 45.479 45.100 0.003 0.000 0.796 70 G HN 0.231 nan 8.290 nan 0.000 0.527 71 T N -0.351 114.205 114.554 0.003 0.000 2.916 71 T HA 0.487 4.845 4.350 0.013 0.000 0.305 71 T C -0.334 174.369 174.700 0.005 0.000 1.119 71 T CA -0.496 61.607 62.100 0.004 0.000 1.008 71 T CB 2.018 70.888 68.868 0.004 0.000 1.129 71 T HN -0.022 nan 8.240 nan 0.000 0.480 72 S N 2.681 118.384 115.700 0.006 0.000 2.601 72 S HA 0.449 4.927 4.470 0.013 0.000 0.271 72 S C -2.248 172.357 174.600 0.009 0.000 1.305 72 S CA -0.980 57.225 58.200 0.008 0.000 1.022 72 S CB 0.084 63.289 63.200 0.008 0.000 0.940 72 S HN 0.478 nan 8.310 nan 0.000 0.525 73 P HA 0.157 nan 4.420 nan 0.000 0.267 73 P C 0.445 177.754 177.300 0.015 0.000 1.200 73 P CA 0.056 63.164 63.100 0.013 0.000 0.772 73 P CB 0.177 31.887 31.700 0.016 0.000 0.855 74 G N 1.745 110.554 108.800 0.015 0.000 2.570 74 G HA2 0.128 4.096 3.960 0.013 0.000 0.276 74 G HA3 0.128 4.096 3.960 0.013 0.000 0.276 74 G C -0.465 174.449 174.900 0.024 0.000 1.346 74 G CA -0.471 44.639 45.100 0.016 0.000 1.034 74 G HN 0.407 nan 8.290 nan 0.000 0.512 75 D N -1.022 119.394 120.400 0.026 0.000 2.340 75 D HA 0.387 5.035 4.640 0.013 0.000 0.251 75 D C -0.437 175.892 176.300 0.048 0.000 1.080 75 D CA -0.282 53.743 54.000 0.042 0.000 0.971 75 D CB 2.189 43.009 40.800 0.034 0.000 1.137 75 D HN 0.178 nan 8.370 nan 0.000 0.475 76 L N 0.767 122.037 121.223 0.077 0.000 2.313 76 L HA 0.381 4.729 4.340 0.013 0.000 0.283 76 L C -1.280 175.644 176.870 0.090 0.000 1.013 76 L CA -0.602 54.279 54.840 0.069 0.000 0.816 76 L CB 1.666 43.762 42.059 0.061 0.000 1.236 76 L HN 0.080 nan 8.230 nan 0.000 0.419 77 V N 6.545 126.490 119.914 0.052 0.000 2.417 77 V HA 0.515 4.643 4.120 0.013 0.000 0.291 77 V C -0.016 176.097 176.094 0.032 0.000 1.024 77 V CA -0.477 61.852 62.300 0.048 0.000 0.861 77 V CB 1.416 33.251 31.823 0.020 0.000 0.985 77 V HN 0.666 nan 8.190 nan 0.000 0.436 78 L N 5.401 126.649 121.223 0.041 0.000 2.342 78 L HA 0.667 5.015 4.340 0.013 0.000 0.271 78 L C -0.956 175.912 176.870 -0.004 0.000 1.008 78 L CA -0.723 54.127 54.840 0.017 0.000 0.818 78 L CB 2.234 44.304 42.059 0.020 0.000 1.296 78 L HN 0.366 nan 8.230 nan 0.000 0.427 79 I N 3.535 124.099 120.570 -0.011 0.000 2.447 79 I HA 0.284 4.462 4.170 0.013 0.000 0.287 79 I C 0.029 176.138 176.117 -0.014 0.000 1.023 79 I CA -0.619 60.666 61.300 -0.026 0.000 1.083 79 I CB 1.932 39.919 38.000 -0.022 0.000 1.245 79 I HN 0.365 nan 8.210 nan 0.000 0.434 80 I N 5.138 125.692 120.570 -0.026 0.000 2.741 80 I HA -0.046 4.132 4.170 0.013 0.000 0.288 80 I C 0.444 176.575 176.117 0.025 0.000 1.192 80 I CA 0.464 61.775 61.300 0.017 0.000 1.426 80 I CB -0.177 37.838 38.000 0.025 0.000 1.367 80 I HN 0.643 nan 8.210 nan 0.000 0.563 81 Q N 5.154 124.978 119.800 0.040 0.000 2.320 81 Q HA 0.347 4.695 4.340 0.013 0.000 0.268 81 Q C -0.877 175.155 176.000 0.053 0.000 1.023 81 Q CA -0.415 55.410 55.803 0.037 0.000 0.744 81 Q CB 1.393 30.148 28.738 0.027 0.000 1.246 81 Q HN 0.688 nan 8.270 nan 0.000 0.462 82 T N 3.670 118.259 114.554 0.058 0.000 2.869 82 T HA 0.336 4.694 4.350 0.013 0.000 0.295 82 T C -0.212 174.526 174.700 0.065 0.000 0.987 82 T CA -0.380 61.763 62.100 0.071 0.000 1.109 82 T CB 0.616 69.532 68.868 0.079 0.000 0.932 82 T HN 0.433 nan 8.240 nan 0.000 0.518 83 K N 1.652 122.095 120.400 0.071 0.000 2.098 83 K HA 0.341 4.669 4.320 0.013 0.000 0.257 83 K C 0.284 176.933 176.600 0.081 0.000 0.999 83 K CA -0.623 55.701 56.287 0.062 0.000 0.924 83 K CB 0.633 33.163 32.500 0.051 0.000 1.028 83 K HN 0.464 nan 8.250 nan 0.000 0.466 84 T N 1.911 116.504 114.554 0.065 0.000 2.834 84 T HA -0.030 4.328 4.350 0.013 0.000 0.298 84 T C -0.153 174.606 174.700 0.100 0.000 0.966 84 T CA -0.032 62.117 62.100 0.081 0.000 1.141 84 T CB -0.027 68.871 68.868 0.050 0.000 0.905 84 T HN 0.356 nan 8.240 nan 0.000 0.535 85 H N 4.658 123.764 119.070 0.059 0.000 2.517 85 H HA 0.220 4.785 4.556 0.015 0.000 0.317 85 H C -1.903 173.452 175.328 0.045 0.000 1.080 85 H CA -2.398 53.694 56.048 0.074 0.000 1.301 85 H CB 1.687 31.530 29.762 0.135 0.000 1.425 85 H HN 0.350 nan 8.280 nan 0.000 0.471 86 P HA -0.054 nan 4.420 nan 0.000 0.223 86 P C 0.491 177.816 177.300 0.040 0.000 1.144 86 P CA 1.237 64.306 63.100 -0.052 0.000 0.783 86 P CB 0.354 31.967 31.700 -0.145 0.000 0.771 87 R N -3.707 116.967 120.500 0.291 0.000 2.531 87 R HA 0.299 4.647 4.340 0.013 0.000 0.316 87 R C -0.291 175.724 176.300 -0.475 0.000 0.955 87 R CA -0.037 56.015 56.100 -0.080 0.000 1.120 87 R CB 0.617 30.808 30.300 -0.182 0.000 1.361 87 R HN 0.147 nan 8.270 nan 0.000 0.534 88 F N 0.324 120.347 119.950 0.120 0.000 2.626 88 F HA 0.359 4.892 4.527 0.010 0.000 0.311 88 F C -0.018 175.764 175.800 -0.031 0.000 1.088 88 F CA -0.924 57.010 58.000 -0.109 0.000 0.949 88 F CB 2.193 40.950 39.000 -0.406 0.000 1.322 88 F HN -0.229 nan 8.300 nan 0.000 0.461 89 T N -0.737 113.937 114.554 0.199 0.000 2.886 89 T HA 0.581 4.939 4.350 0.013 0.000 0.292 89 T C -0.897 173.862 174.700 0.098 0.000 1.012 89 T CA -0.951 61.221 62.100 0.120 0.000 0.982 89 T CB 2.104 71.021 68.868 0.081 0.000 1.018 89 T HN 0.755 nan 8.240 nan 0.000 0.451 90 R N 1.340 121.883 120.500 0.072 0.000 2.368 90 R HA 0.481 4.829 4.340 0.013 0.000 0.302 90 R C -1.278 175.054 176.300 0.052 0.000 1.002 90 R CA -0.433 55.699 56.100 0.052 0.000 0.929 90 R CB 0.771 31.096 30.300 0.042 0.000 1.073 90 R HN 0.809 nan 8.270 nan 0.000 0.464 91 D N 3.760 124.194 120.400 0.056 0.000 2.468 91 D HA 0.169 4.817 4.640 0.013 0.000 0.272 91 D C -0.314 175.983 176.300 -0.005 0.000 1.221 91 D CA -0.190 53.836 54.000 0.044 0.000 0.860 91 D CB 0.291 41.139 40.800 0.080 0.000 1.190 91 D HN 0.760 nan 8.370 nan 0.000 0.509 92 D N 0.885 121.273 120.400 -0.020 0.000 4.352 92 D HA -0.321 4.327 4.640 0.013 0.000 0.135 92 D C 0.901 177.163 176.300 -0.064 0.000 0.758 92 D CA 2.630 56.594 54.000 -0.059 0.000 1.133 92 D CB -1.092 39.634 40.800 -0.124 0.000 0.571 92 D HN 0.452 nan 8.370 nan 0.000 0.555 93 C N 0.258 119.463 119.300 -0.158 0.000 2.780 93 C HA 0.586 5.053 4.460 0.013 0.000 0.287 93 C C 0.802 175.813 174.990 0.035 0.000 1.288 93 C CA -0.417 58.550 59.018 -0.086 0.000 1.713 93 C CB -1.799 25.877 27.740 -0.106 0.000 1.955 93 C HN 0.355 nan 8.230 nan 0.000 0.613 94 H N -0.017 119.054 119.070 0.002 0.000 2.573 94 H HA 0.719 5.284 4.556 0.015 0.000 0.351 94 H C -0.673 174.645 175.328 -0.016 0.000 1.163 94 H CA -0.858 55.186 56.048 -0.006 0.000 1.205 94 H CB 1.537 31.301 29.762 0.004 0.000 1.605 94 H HN 0.148 nan 8.280 nan 0.000 0.525 95 L N 2.854 124.135 121.223 0.098 0.000 2.362 95 L HA 0.525 4.873 4.340 0.013 0.000 0.271 95 L C -0.623 176.310 176.870 0.105 0.000 1.002 95 L CA -0.508 54.354 54.840 0.038 0.000 0.818 95 L CB 1.842 43.802 42.059 -0.165 0.000 1.298 95 L HN 0.421 nan 8.230 nan 0.000 0.420 99 V N 2.925 122.779 119.914 -0.101 0.000 2.407 99 V HA 0.336 4.464 4.120 0.013 0.000 0.291 99 V C -0.096 176.068 176.094 0.118 0.000 1.018 99 V CA -0.731 61.580 62.300 0.018 0.000 0.842 99 V CB 1.570 33.451 31.823 0.097 0.000 0.996 99 V HN 0.782 nan 8.190 nan 0.000 0.426 100 T N 7.322 121.916 114.554 0.065 0.000 2.761 100 T HA 0.622 4.980 4.350 0.013 0.000 0.296 100 T C -0.097 174.616 174.700 0.021 0.000 0.934 100 T CA 0.242 62.373 62.100 0.053 0.000 1.091 100 T CB 0.014 68.894 68.868 0.019 0.000 0.896 100 T HN 0.694 nan 8.240 nan 0.000 0.515 101 I N 1.280 121.841 120.570 -0.014 0.000 2.722 101 I HA 0.646 4.824 4.170 0.013 0.000 0.295 101 I C -3.221 172.784 176.117 -0.186 0.000 1.161 101 I CA -3.492 57.693 61.300 -0.192 0.000 1.032 101 I CB 2.481 40.214 38.000 -0.446 0.000 1.244 101 I HN 0.250 nan 8.210 nan 0.000 0.421 102 P HA 0.113 nan 4.420 nan 0.000 0.271 102 P C 0.601 177.770 177.300 -0.219 0.000 1.216 102 P CA -0.414 62.581 63.100 -0.176 0.000 0.776 102 P CB 0.837 32.439 31.700 -0.164 0.000 0.881 103 L N 5.415 126.509 121.223 -0.215 0.000 2.051 103 L HA -0.199 4.149 4.340 0.013 0.000 0.214 103 L C 2.084 178.807 176.870 -0.246 0.000 1.076 103 L CA 1.964 56.621 54.840 -0.305 0.000 0.758 103 L CB -1.211 40.526 42.059 -0.537 0.000 0.890 103 L HN 0.225 nan 8.230 nan 0.000 0.433 104 V N -0.139 119.653 119.914 -0.203 0.000 2.332 104 V HA -0.287 3.840 4.120 0.013 0.000 0.248 104 V C 2.782 178.797 176.094 -0.131 0.000 1.055 104 V CA 1.908 64.118 62.300 -0.150 0.000 1.038 104 V CB -0.538 31.215 31.823 -0.117 0.000 0.651 104 V HN 0.569 nan 8.190 nan 0.000 0.450 105 R N 0.465 120.851 120.500 -0.190 0.000 2.092 105 R HA 0.049 4.397 4.340 0.013 0.000 0.231 105 R C 2.356 178.616 176.300 -0.066 0.000 1.119 105 R CA 1.482 57.470 56.100 -0.188 0.000 0.970 105 R CB -1.504 28.445 30.300 -0.586 0.000 0.864 105 R HN 0.622 nan 8.270 nan 0.000 0.440 106 A N 0.895 123.614 122.820 -0.167 0.000 1.972 106 A HA -0.060 4.267 4.320 0.013 0.000 0.219 106 A C 2.258 179.814 177.584 -0.047 0.000 1.169 106 A CA 1.059 53.046 52.037 -0.084 0.000 0.635 106 A CB -0.333 18.589 19.000 -0.130 0.000 0.810 106 A HN 0.198 nan 8.150 nan 0.000 0.446 107 L N -0.954 120.229 121.223 -0.068 0.000 2.298 107 L HA -0.023 4.325 4.340 0.013 0.000 0.209 107 L C 2.732 179.584 176.870 -0.029 0.000 1.084 107 L CA 1.485 56.293 54.840 -0.054 0.000 0.816 107 L CB -0.374 41.638 42.059 -0.079 0.000 0.967 107 L HN 0.574 nan 8.230 nan 0.000 0.460 108 T N -3.379 111.165 114.554 -0.017 0.000 3.033 108 T HA 0.466 4.824 4.350 0.013 0.000 0.248 108 T C 0.897 175.613 174.700 0.026 0.000 1.040 108 T CA 0.388 62.487 62.100 -0.002 0.000 1.133 108 T CB 0.646 69.508 68.868 -0.010 0.000 0.895 108 T HN 0.363 nan 8.240 nan 0.000 0.465 109 G N 1.064 109.917 108.800 0.089 0.000 2.334 109 G HA2 0.421 4.389 3.960 0.013 0.000 0.566 109 G HA3 0.421 4.389 3.960 0.013 0.000 0.566 109 G C -1.215 173.849 174.900 0.274 0.000 1.413 109 G CA -0.670 44.498 45.100 0.112 0.000 0.993 109 G HN 1.301 nan 8.290 nan 0.000 0.642 110 F N -2.371 117.540 119.950 -0.066 0.000 2.843 110 F HA 0.686 5.222 4.527 0.014 0.000 0.323 110 F C -0.686 175.100 175.800 -0.023 0.000 1.142 110 F CA -0.839 57.134 58.000 -0.044 0.000 0.925 110 F CB 0.642 39.611 39.000 -0.052 0.000 1.277 110 F HN 0.656 nan 8.300 nan 0.000 0.446 111 T N 2.181 116.710 114.554 -0.041 0.000 2.795 111 T HA 0.423 4.781 4.350 0.013 0.000 0.282 111 T C -0.808 173.913 174.700 0.034 0.000 0.980 111 T CA -0.405 61.628 62.100 -0.111 0.000 1.012 111 T CB 1.129 69.987 68.868 -0.017 0.000 0.936 111 T HN 0.865 nan 8.240 nan 0.000 0.457 112 C N 7.278 126.559 119.300 -0.033 0.000 2.369 112 C HA 0.579 5.047 4.460 0.013 0.000 0.358 112 C C -2.195 172.859 174.990 0.106 0.000 1.274 112 C CA -2.122 56.990 59.018 0.156 0.000 1.935 112 C CB 0.116 27.983 27.740 0.211 0.000 2.431 112 C HN 0.607 nan 8.230 nan 0.000 0.545 113 P HA 0.290 nan 4.420 nan 0.000 0.281 113 P C -1.233 176.101 177.300 0.056 0.000 1.252 113 P CA 0.095 63.239 63.100 0.073 0.000 0.778 113 P CB 1.053 32.794 31.700 0.068 0.000 0.895 114 V N 3.785 123.731 119.914 0.053 0.000 2.445 114 V HA 0.172 4.299 4.120 0.013 0.000 0.283 114 V C 0.295 176.441 176.094 0.086 0.000 1.014 114 V CA -0.284 62.056 62.300 0.066 0.000 0.852 114 V CB 1.617 33.492 31.823 0.085 0.000 1.021 114 V HN 0.455 nan 8.190 nan 0.000 0.435 115 T N 3.797 118.407 114.554 0.093 0.000 2.997 115 T HA 0.239 4.597 4.350 0.013 0.000 0.311 115 T C 0.840 175.657 174.700 0.195 0.000 1.079 115 T CA -0.049 62.117 62.100 0.109 0.000 0.982 115 T CB 0.180 69.100 68.868 0.088 0.000 1.032 115 T HN 0.932 nan 8.240 nan 0.000 0.581 116 T N 1.592 116.217 114.554 0.118 0.000 2.616 116 T HA 0.266 4.624 4.350 0.013 0.000 0.327 116 T C 0.441 175.086 174.700 -0.091 0.000 1.049 116 T CA -0.702 61.393 62.100 -0.008 0.000 1.022 116 T CB 0.226 69.019 68.868 -0.126 0.000 1.009 116 T HN 0.377 nan 8.240 nan 0.000 0.535 117 L N 2.280 123.253 121.223 -0.416 0.000 2.325 117 L HA 0.511 4.859 4.340 0.013 0.000 0.284 117 L C 0.025 176.736 176.870 -0.265 0.000 1.089 117 L CA -0.085 54.520 54.840 -0.392 0.000 0.836 117 L CB 0.053 41.667 42.059 -0.741 0.000 1.184 117 L HN 0.709 nan 8.230 nan 0.000 0.444 121 N N 0.860 119.579 118.700 0.033 0.000 2.425 121 N HA 0.397 5.145 4.740 0.013 0.000 0.268 121 N C -1.260 174.269 175.510 0.032 0.000 0.991 121 N CA -0.598 52.473 53.050 0.036 0.000 0.931 121 N CB 1.640 40.146 38.487 0.032 0.000 1.130 121 N HN 0.479 nan 8.380 nan 0.000 0.493 122 L N 2.637 123.883 121.223 0.037 0.000 2.324 122 L HA 0.335 4.682 4.340 0.013 0.000 0.274 122 L C -0.749 176.140 176.870 0.032 0.000 1.012 122 L CA -1.018 53.840 54.840 0.031 0.000 0.859 122 L CB 0.643 42.721 42.059 0.032 0.000 1.224 122 L HN 0.566 nan 8.230 nan 0.000 0.429 123 Q N 4.906 124.720 119.800 0.024 0.000 2.293 123 Q HA 0.411 4.759 4.340 0.013 0.000 0.263 123 Q C -0.934 175.069 176.000 0.004 0.000 1.002 123 Q CA 0.304 56.120 55.803 0.020 0.000 0.910 123 Q CB 1.015 29.764 28.738 0.018 0.000 1.185 123 Q HN 0.543 nan 8.270 nan 0.000 0.401 124 I N 5.203 125.771 120.570 -0.003 0.000 2.371 124 I HA 0.327 4.504 4.170 0.013 0.000 0.282 124 I C -2.196 173.862 176.117 -0.098 0.000 1.031 124 I CA -2.427 58.855 61.300 -0.029 0.000 1.180 124 I CB 1.532 39.530 38.000 -0.004 0.000 1.336 124 I HN 0.575 nan 8.210 nan 0.000 0.467 125 P HA 0.246 nan 4.420 nan 0.000 0.287 125 P C -0.733 176.441 177.300 -0.211 0.000 1.307 125 P CA -0.140 62.860 63.100 -0.167 0.000 0.777 125 P CB 1.260 32.904 31.700 -0.093 0.000 0.883 126 I N 4.699 125.038 120.570 -0.385 0.000 2.336 126 I HA 0.229 4.407 4.170 0.013 0.000 0.292 126 I C 1.279 177.241 176.117 -0.258 0.000 0.991 126 I CA -0.453 60.642 61.300 -0.342 0.000 1.227 126 I CB 1.724 39.406 38.000 -0.531 0.000 1.366 126 I HN 0.345 nan 8.210 nan 0.000 0.466 127 K N 3.971 124.286 120.400 -0.142 0.000 2.329 127 K HA 0.161 4.489 4.320 0.013 0.000 0.198 127 K C 0.649 177.211 176.600 -0.063 0.000 1.085 127 K CA 0.736 56.971 56.287 -0.086 0.000 0.961 127 K CB 0.371 32.836 32.500 -0.059 0.000 0.971 127 K HN 0.405 nan 8.250 nan 0.000 0.502 128 E N 0.872 121.036 120.200 -0.060 0.000 2.409 128 E HA 0.032 4.390 4.350 0.013 0.000 0.257 128 E C 0.084 176.658 176.600 -0.044 0.000 1.150 128 E CA -0.143 56.233 56.400 -0.040 0.000 0.942 128 E CB 0.444 30.128 29.700 -0.027 0.000 0.979 128 E HN 0.217 nan 8.360 nan 0.000 0.447 129 I N 1.375 121.928 120.570 -0.028 0.000 2.598 129 I HA -0.038 4.140 4.170 0.013 0.000 0.284 129 I C 0.091 176.192 176.117 -0.027 0.000 1.140 129 I CA -0.052 61.232 61.300 -0.026 0.000 1.420 129 I CB 0.331 38.323 38.000 -0.014 0.000 1.387 129 I HN -0.047 nan 8.210 nan 0.000 0.553 130 V N 6.498 126.382 119.914 -0.050 0.000 2.483 130 V HA 0.354 4.482 4.120 0.013 0.000 0.295 130 V C -0.138 175.961 176.094 0.008 0.000 1.035 130 V CA -0.596 61.675 62.300 -0.047 0.000 0.896 130 V CB 1.727 33.407 31.823 -0.239 0.000 0.986 130 V HN 0.947 nan 8.190 nan 0.000 0.447 131 N N 4.075 122.817 118.700 0.070 0.000 2.545 131 N HA 0.592 5.340 4.740 0.013 0.000 0.289 131 N C -2.512 173.081 175.510 0.139 0.000 1.279 131 N CA -1.989 51.118 53.050 0.096 0.000 0.824 131 N CB 1.066 39.601 38.487 0.080 0.000 1.395 131 N HN 0.118 nan 8.380 nan 0.000 0.526 132 P HA -0.096 nan 4.420 nan 0.000 0.220 132 P C 0.029 177.395 177.300 0.110 0.000 1.144 132 P CA 1.461 64.639 63.100 0.129 0.000 0.800 132 P CB 0.180 31.939 31.700 0.099 0.000 0.772 133 K N -2.002 118.456 120.400 0.097 0.000 2.372 133 K HA 0.162 4.490 4.320 0.013 0.000 0.200 133 K C 0.239 176.894 176.600 0.092 0.000 1.022 133 K CA 0.161 56.496 56.287 0.079 0.000 1.125 133 K CB -0.627 31.908 32.500 0.058 0.000 0.855 133 K HN -0.002 nan 8.250 nan 0.000 0.524 134 T N 1.872 116.507 114.554 0.135 0.000 2.901 134 T HA 0.213 4.570 4.350 0.013 0.000 0.301 134 T C -0.007 174.783 174.700 0.151 0.000 1.012 134 T CA -0.010 62.186 62.100 0.161 0.000 1.135 134 T CB 0.460 69.469 68.868 0.236 0.000 0.936 134 T HN 0.074 nan 8.240 nan 0.000 0.539 135 R N 2.426 122.991 120.500 0.108 0.000 2.576 135 R HA 0.232 4.580 4.340 0.013 0.000 0.283 135 R C -0.813 175.520 176.300 0.056 0.000 1.493 135 R CA -0.931 55.202 56.100 0.056 0.000 1.170 135 R CB 1.079 31.396 30.300 0.029 0.000 1.189 135 R HN 0.276 nan 8.270 nan 0.000 0.542 136 K N 3.550 123.997 120.400 0.079 0.000 2.338 136 K HA 0.226 4.553 4.320 0.013 0.000 0.290 136 K C -0.433 176.172 176.600 0.008 0.000 1.069 136 K CA 0.049 56.383 56.287 0.077 0.000 0.941 136 K CB 0.200 32.800 32.500 0.165 0.000 1.023 136 K HN 0.463 nan 8.250 nan 0.000 0.477 137 I N 5.771 126.338 120.570 -0.006 0.000 2.312 137 I HA 0.193 4.370 4.170 0.013 0.000 0.290 137 I C 0.067 176.162 176.117 -0.036 0.000 1.008 137 I CA -1.098 60.176 61.300 -0.044 0.000 1.226 137 I CB 1.331 39.297 38.000 -0.056 0.000 1.371 137 I HN 0.256 nan 8.210 nan 0.000 0.468 141 E N 0.317 120.523 120.200 0.009 0.000 2.789 141 E HA 0.242 4.600 4.350 0.013 0.000 0.217 141 E C 0.398 176.966 176.600 -0.053 0.000 0.970 141 E CA -0.186 56.208 56.400 -0.010 0.000 1.201 141 E CB 0.610 30.299 29.700 -0.017 0.000 1.069 141 E HN 0.506 nan 8.360 nan 0.000 0.499 145 I N -1.186 119.367 120.570 -0.029 0.000 2.428 145 I HA 0.426 4.603 4.170 0.013 0.000 0.289 145 I C 0.588 176.690 176.117 -0.026 0.000 1.019 145 I CA -0.929 60.360 61.300 -0.018 0.000 1.351 145 I CB 1.222 39.218 38.000 -0.006 0.000 1.412 145 I HN 0.347 nan 8.210 nan 0.000 0.513 146 K N 5.568 125.960 120.400 -0.014 0.000 2.511 146 K HA -0.039 4.288 4.320 0.013 0.000 0.280 146 K C 0.327 176.920 176.600 -0.012 0.000 1.008 146 K CA 0.717 56.999 56.287 -0.008 0.000 1.050 146 K CB -0.125 32.384 32.500 0.015 0.000 0.889 146 K HN 0.955 nan 8.250 nan 0.000 0.484 147 N N 2.695 121.384 118.700 -0.018 0.000 2.714 147 N HA -0.229 4.519 4.740 0.013 0.000 0.250 147 N C -1.160 174.338 175.510 -0.019 0.000 1.117 147 N CA 0.630 53.670 53.050 -0.018 0.000 0.719 147 N CB -0.497 37.986 38.487 -0.007 0.000 1.081 147 N HN 0.638 nan 8.380 nan 0.000 0.557 148 Q N -0.708 119.077 119.800 -0.026 0.000 3.090 148 Q HA 0.257 4.605 4.340 0.013 0.000 0.241 148 Q C -2.761 173.220 176.000 -0.033 0.000 0.958 148 Q CA -1.508 54.282 55.803 -0.023 0.000 0.715 148 Q CB 1.577 30.306 28.738 -0.015 0.000 1.298 148 Q HN 0.082 nan 8.270 nan 0.000 0.468 149 P HA -0.128 nan 4.420 nan 0.000 0.263 149 P C 1.011 178.287 177.300 -0.040 0.000 1.168 149 P CA 1.446 64.519 63.100 -0.045 0.000 0.759 149 P CB 0.487 32.164 31.700 -0.037 0.000 0.782 150 G N 1.826 110.595 108.800 -0.052 0.000 2.238 150 G HA2 -0.318 3.650 3.960 0.013 0.000 0.270 150 G HA3 -0.318 3.650 3.960 0.013 0.000 0.270 150 G C 0.111 174.994 174.900 -0.028 0.000 0.977 150 G CA 0.097 45.172 45.100 -0.041 0.000 0.639 150 G HN 0.611 nan 8.290 nan 0.000 0.544 151 Q N 0.173 119.957 119.800 -0.027 0.000 2.257 151 Q HA 0.645 4.993 4.340 0.013 0.000 0.255 151 Q C 0.183 176.179 176.000 -0.007 0.000 0.920 151 Q CA -0.102 55.695 55.803 -0.010 0.000 0.927 151 Q CB 1.226 29.961 28.738 -0.005 0.000 1.229 151 Q HN 0.415 nan 8.270 nan 0.000 0.433 152 K N 0.148 120.559 120.400 0.018 0.000 2.378 152 K HA 0.598 4.926 4.320 0.013 0.000 0.244 152 K C -0.128 176.513 176.600 0.069 0.000 1.039 152 K CA -0.917 55.394 56.287 0.041 0.000 0.863 152 K CB 1.462 34.005 32.500 0.072 0.000 1.326 152 K HN 0.666 nan 8.250 nan 0.000 0.460 153 G N -0.014 108.850 108.800 0.107 0.000 2.588 153 G HA2 0.115 4.083 3.960 0.013 0.000 0.281 153 G HA3 0.115 4.083 3.960 0.013 0.000 0.281 153 G C -0.609 174.361 174.900 0.117 0.000 1.236 153 G CA -0.382 44.845 45.100 0.210 0.000 0.969 153 G HN 0.470 nan 8.290 nan 0.000 0.504 154 D N -0.694 119.710 120.400 0.006 0.000 2.341 154 D HA 0.198 4.846 4.640 0.013 0.000 0.245 154 D C -0.251 175.945 176.300 -0.172 0.000 1.106 154 D CA -0.038 53.839 54.000 -0.204 0.000 0.905 154 D CB 2.175 42.714 40.800 -0.436 0.000 1.202 154 D HN 0.109 nan 8.370 nan 0.000 0.426 155 L N 2.853 124.013 121.223 -0.104 0.000 2.262 155 L HA 0.353 4.701 4.340 0.013 0.000 0.288 155 L C -0.737 176.097 176.870 -0.061 0.000 1.035 155 L CA -0.276 54.533 54.840 -0.052 0.000 0.820 155 L CB 0.391 42.443 42.059 -0.012 0.000 1.204 155 L HN 0.239 nan 8.230 nan 0.000 0.424 156 I N 6.401 126.938 120.570 -0.055 0.000 2.312 156 I HA 0.236 4.414 4.170 0.013 0.000 0.291 156 I C -0.488 175.581 176.117 -0.080 0.000 1.031 156 I CA -0.361 60.900 61.300 -0.064 0.000 1.293 156 I CB 0.860 38.827 38.000 -0.054 0.000 1.403 156 I HN 0.471 nan 8.210 nan 0.000 0.484 157 L N 7.506 128.650 121.223 -0.131 0.000 2.257 157 L HA 0.387 4.735 4.340 0.013 0.000 0.290 157 L C 0.070 176.647 176.870 -0.488 0.000 1.044 157 L CA -0.294 54.356 54.840 -0.317 0.000 0.810 157 L CB 0.564 42.433 42.059 -0.316 0.000 1.193 157 L HN 0.585 nan 8.230 nan 0.000 0.425 158 E N 3.214 123.114 120.200 -0.499 0.000 2.191 158 E HA 0.512 4.870 4.350 0.013 0.000 0.274 158 E C -1.379 174.897 176.600 -0.540 0.000 0.948 158 E CA -0.667 55.512 56.400 -0.367 0.000 0.802 158 E CB 2.144 31.756 29.700 -0.147 0.000 1.137 158 E HN 0.222 nan 8.360 nan 0.000 0.397 159 F N 0.929 120.915 119.950 0.060 0.000 2.495 159 F HA 0.187 4.717 4.527 0.005 0.000 0.327 159 F C 0.223 176.055 175.800 0.054 0.000 1.103 159 F CA -0.990 57.053 58.000 0.072 0.000 0.949 159 F CB 1.423 40.489 39.000 0.110 0.000 1.142 159 F HN 0.310 nan 8.300 nan 0.000 0.457 160 D N 3.814 124.349 120.400 0.225 0.000 2.505 160 D HA 0.311 4.959 4.640 0.013 0.000 0.242 160 D C -0.328 176.054 176.300 0.137 0.000 1.136 160 D CA -0.145 53.937 54.000 0.137 0.000 0.954 160 D CB 0.048 40.894 40.800 0.076 0.000 1.002 160 D HN 0.344 nan 8.370 nan 0.000 0.512 161 I N 2.544 123.212 120.570 0.164 0.000 2.581 161 I HA -0.020 4.158 4.170 0.013 0.000 0.285 161 I C 0.631 176.873 176.117 0.208 0.000 1.129 161 I CA -0.349 61.040 61.300 0.147 0.000 1.397 161 I CB 0.386 38.498 38.000 0.187 0.000 1.399 161 I HN 0.368 nan 8.210 nan 0.000 0.537 162 C N 8.244 127.614 119.300 0.116 0.000 2.373 162 C HA 0.394 4.862 4.460 0.013 0.000 0.354 162 C C 0.146 175.243 174.990 0.178 0.000 1.249 162 C CA -0.621 58.481 59.018 0.140 0.000 1.784 162 C CB -1.089 26.676 27.740 0.042 0.000 2.408 162 C HN 0.595 nan 8.230 nan 0.000 0.542 163 F N 5.558 125.494 119.950 -0.023 0.000 2.371 163 F HA 0.413 4.946 4.527 0.011 0.000 0.329 163 F C -1.308 174.479 175.800 -0.022 0.000 1.107 163 F CA -1.776 56.211 58.000 -0.022 0.000 1.137 163 F CB 0.741 39.732 39.000 -0.014 0.000 1.214 163 F HN 0.491 nan 8.300 nan 0.000 0.536 164 P HA 0.074 nan 4.420 nan 0.000 0.271 164 P C 0.005 177.354 177.300 0.082 0.000 1.216 164 P CA -0.318 62.810 63.100 0.047 0.000 0.776 164 P CB 0.707 32.407 31.700 -0.000 0.000 0.881 165 K N 0.637 121.067 120.400 0.051 0.000 2.097 165 K HA 0.013 4.341 4.320 0.013 0.000 0.205 165 K C 0.878 177.500 176.600 0.037 0.000 1.050 165 K CA 1.264 57.577 56.287 0.043 0.000 0.938 165 K CB -0.336 32.179 32.500 0.025 0.000 0.718 165 K HN 0.691 nan 8.250 nan 0.000 0.442 166 S N -0.878 114.838 115.700 0.028 0.000 2.565 166 S HA 0.645 5.123 4.470 0.013 0.000 0.269 166 S C -0.938 173.669 174.600 0.013 0.000 1.153 166 S CA -1.125 57.088 58.200 0.021 0.000 0.835 166 S CB 1.564 64.773 63.200 0.014 0.000 1.122 166 S HN 0.024 nan 8.310 nan 0.000 0.462 167 L N 1.605 122.835 121.223 0.011 0.000 2.393 167 L HA 0.673 5.021 4.340 0.013 0.000 0.260 167 L C 0.244 177.115 176.870 0.002 0.000 1.002 167 L CA -0.866 53.976 54.840 0.003 0.000 0.818 167 L CB 2.747 44.807 42.059 0.001 0.000 1.369 167 L HN 1.044 nan 8.230 nan 0.000 0.412 168 T N -2.295 112.258 114.554 -0.002 0.000 2.868 168 T HA 0.247 4.604 4.350 0.013 0.000 0.292 168 T C -2.050 172.649 174.700 -0.001 0.000 1.028 168 T CA -1.559 60.540 62.100 -0.001 0.000 1.059 168 T CB 1.187 70.053 68.868 -0.003 0.000 0.991 168 T HN 0.328 nan 8.240 nan 0.000 0.531 169 P HA -0.101 nan 4.420 nan 0.000 0.217 169 P C 1.393 178.692 177.300 -0.002 0.000 1.148 169 P CA 0.891 63.991 63.100 -0.000 0.000 0.828 169 P CB 0.129 31.830 31.700 0.000 0.000 0.783 170 E N -0.490 119.708 120.200 -0.003 0.000 2.158 170 E HA -0.149 4.209 4.350 0.013 0.000 0.191 170 E C 2.041 178.637 176.600 -0.007 0.000 0.982 170 E CA 1.255 57.652 56.400 -0.005 0.000 0.823 170 E CB -0.574 29.123 29.700 -0.005 0.000 0.766 170 E HN 0.263 nan 8.360 nan 0.000 0.468 171 Q N 0.013 119.809 119.800 -0.008 0.000 2.079 171 Q HA -0.115 4.233 4.340 0.013 0.000 0.200 171 Q C 2.082 178.076 176.000 -0.010 0.000 0.974 171 Q CA 1.402 57.199 55.803 -0.011 0.000 0.840 171 Q CB -0.070 28.660 28.738 -0.013 0.000 0.898 171 Q HN 0.166 nan 8.270 nan 0.000 0.430 172 K N 0.895 121.291 120.400 -0.006 0.000 2.057 172 K HA -0.183 4.144 4.320 0.013 0.000 0.207 172 K C 2.078 178.676 176.600 -0.004 0.000 1.049 172 K CA 1.159 57.444 56.287 -0.003 0.000 0.931 172 K CB -0.115 32.386 32.500 0.002 0.000 0.714 172 K HN 0.052 nan 8.250 nan 0.000 0.440 173 K N 1.449 121.847 120.400 -0.004 0.000 2.026 173 K HA -0.124 4.204 4.320 0.013 0.000 0.208 173 K C 2.074 178.670 176.600 -0.006 0.000 1.048 173 K CA 1.060 57.345 56.287 -0.004 0.000 0.929 173 K CB -0.059 32.440 32.500 -0.003 0.000 0.713 173 K HN 0.035 nan 8.250 nan 0.000 0.439 174 L N 0.823 122.041 121.223 -0.008 0.000 2.083 174 L HA -0.177 4.171 4.340 0.013 0.000 0.209 174 L C 2.393 179.255 176.870 -0.012 0.000 1.083 174 L CA 1.046 55.880 54.840 -0.010 0.000 0.752 174 L CB -0.313 41.738 42.059 -0.013 0.000 0.899 174 L HN 0.245 nan 8.230 nan 0.000 0.433 175 I N -0.278 120.284 120.570 -0.014 0.000 2.226 175 I HA -0.307 3.871 4.170 0.013 0.000 0.245 175 I C 2.507 178.618 176.117 -0.011 0.000 1.100 175 I CA 1.418 62.708 61.300 -0.017 0.000 1.374 175 I CB -0.250 37.739 38.000 -0.019 0.000 1.057 175 I HN 0.205 nan 8.210 nan 0.000 0.413 176 K N 0.529 120.925 120.400 -0.006 0.000 2.097 176 K HA -0.196 4.132 4.320 0.013 0.000 0.206 176 K C 1.997 178.595 176.600 -0.004 0.000 1.049 176 K CA 1.401 57.686 56.287 -0.003 0.000 0.933 176 K CB -0.103 32.397 32.500 -0.000 0.000 0.717 176 K HN 0.361 nan 8.250 nan 0.000 0.442 177 E N 0.268 120.464 120.200 -0.005 0.000 2.106 177 E HA -0.147 4.210 4.350 0.013 0.000 0.192 177 E C 2.004 178.600 176.600 -0.007 0.000 0.984 177 E CA 0.914 57.311 56.400 -0.005 0.000 0.806 177 E CB -0.010 29.686 29.700 -0.006 0.000 0.750 177 E HN 0.322 nan 8.360 nan 0.000 0.458 178 A N 1.109 123.923 122.820 -0.010 0.000 1.855 178 A HA -0.048 4.280 4.320 0.013 0.000 0.215 178 A C 1.396 178.974 177.584 -0.011 0.000 1.191 178 A CA 0.758 52.788 52.037 -0.012 0.000 0.613 178 A CB -0.455 18.535 19.000 -0.017 0.000 0.829 178 A HN 0.050 nan 8.150 nan 0.000 0.442 179 L N 0.000 121.217 121.223 -0.010 0.000 2.949 179 L HA 0.000 4.348 4.340 0.013 0.000 0.249 179 L CA 0.000 54.835 54.840 -0.008 0.000 0.813 179 L CB 0.000 42.055 42.059 -0.007 0.000 0.961 179 L HN 0.000 nan 8.230 nan 0.000 0.502