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 3kwg_1_B DATA FIRST_RESID 73 DATA SEQUENCE VDDDDKMTMA STPASRYITD MTIEELSRDW FMLMPKQKVE GPLCIRIDQA DATA SEQUENCE IMDKNIMLKA NFSVIFDRLE TLILLRAFTE EGAIVGEISP LPSFPGHTIE DATA SEQUENCE DVKNAIGVLI GGLEANDNTV RVSKTLQRFA WGS 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 73 V HA 0.000 nan 4.120 nan 0.000 0.244 73 V C 0.000 176.100 176.094 0.011 0.000 1.182 73 V CA 0.000 62.306 62.300 0.009 0.000 1.235 73 V CB 0.000 31.829 31.823 0.011 0.000 1.184 74 D N 1.265 121.673 120.400 0.013 0.000 2.348 74 D HA 0.020 4.660 4.640 -0.000 0.000 0.216 74 D C 1.208 177.519 176.300 0.019 0.000 0.970 74 D CA 0.989 54.998 54.000 0.015 0.000 0.889 74 D CB 0.195 41.003 40.800 0.014 0.000 0.912 74 D HN 0.692 nan 8.370 nan 0.000 0.524 75 D N 0.559 120.969 120.400 0.017 0.000 2.263 75 D HA -0.128 4.512 4.640 -0.000 0.000 0.208 75 D C 1.328 177.638 176.300 0.016 0.000 0.971 75 D CA 0.722 54.732 54.000 0.017 0.000 0.867 75 D CB -0.105 40.702 40.800 0.012 0.000 0.929 75 D HN 0.216 nan 8.370 nan 0.000 0.492 76 D N 0.688 121.097 120.400 0.014 0.000 2.149 76 D HA -0.131 4.509 4.640 -0.000 0.000 0.198 76 D C 1.238 177.550 176.300 0.020 0.000 0.990 76 D CA 0.887 54.895 54.000 0.013 0.000 0.839 76 D CB -0.176 40.630 40.800 0.010 0.000 0.948 76 D HN 0.247 nan 8.370 nan 0.000 0.460 77 D N 0.073 120.489 120.400 0.027 0.000 2.363 77 D HA -0.013 4.627 4.640 -0.000 0.000 0.220 77 D C 1.114 177.443 176.300 0.048 0.000 0.994 77 D CA 0.385 54.408 54.000 0.038 0.000 0.890 77 D CB 0.176 41.001 40.800 0.041 0.000 0.906 77 D HN 0.272 nan 8.370 nan 0.000 0.530 78 K N -0.383 120.041 120.400 0.040 0.000 2.372 78 K HA 0.229 4.549 4.320 -0.000 0.000 0.200 78 K C 0.642 177.262 176.600 0.033 0.000 1.022 78 K CA -0.099 56.214 56.287 0.044 0.000 1.125 78 K CB 0.767 33.291 32.500 0.040 0.000 0.855 78 K HN 0.032 nan 8.250 nan 0.000 0.524 79 M N 1.470 121.085 119.600 0.025 0.000 2.277 79 M HA 0.071 4.551 4.480 -0.000 0.000 0.350 79 M C 0.478 176.787 176.300 0.014 0.000 1.180 79 M CA -0.282 55.022 55.300 0.007 0.000 1.103 79 M CB 1.478 34.077 32.600 -0.002 0.000 1.577 79 M HN -0.029 nan 8.290 nan 0.000 0.459 80 T N 1.748 116.296 114.554 -0.010 0.000 2.909 80 T HA 0.475 4.825 4.350 -0.000 0.000 0.289 80 T C -0.348 174.352 174.700 -0.000 0.000 1.005 80 T CA -0.771 61.334 62.100 0.008 0.000 1.084 80 T CB 0.827 69.695 68.868 0.001 0.000 0.975 80 T HN 0.740 nan 8.240 nan 0.000 0.509 81 M N 3.768 123.392 119.600 0.039 0.000 2.144 81 M HA 0.520 5.000 4.480 -0.000 0.000 0.356 81 M C 1.260 177.590 176.300 0.051 0.000 1.217 81 M CA -0.651 54.669 55.300 0.034 0.000 1.087 81 M CB 0.998 33.623 32.600 0.040 0.000 1.609 81 M HN 0.969 nan 8.290 nan 0.000 0.467 82 A N 2.012 124.849 122.820 0.028 0.000 1.972 82 A HA -0.121 4.199 4.320 -0.000 0.000 0.219 82 A C 1.959 179.580 177.584 0.061 0.000 1.169 82 A CA 2.074 54.139 52.037 0.045 0.000 0.635 82 A CB -0.830 18.180 19.000 0.016 0.000 0.810 82 A HN 0.942 nan 8.150 nan 0.000 0.446 83 S N -0.745 114.980 115.700 0.041 0.000 2.481 83 S HA -0.028 4.442 4.470 -0.000 0.000 0.231 83 S C 0.841 175.462 174.600 0.036 0.000 0.996 83 S CA 0.883 59.102 58.200 0.033 0.000 0.942 83 S CB -0.973 62.240 63.200 0.021 0.000 0.768 83 S HN 0.379 nan 8.310 nan 0.000 0.520 84 T N 5.151 119.737 114.554 0.054 0.000 2.829 84 T HA 0.279 4.629 4.350 -0.000 0.000 0.293 84 T C -2.551 172.165 174.700 0.027 0.000 0.970 84 T CA -0.728 61.401 62.100 0.047 0.000 1.168 84 T CB 0.458 69.372 68.868 0.076 0.000 0.911 84 T HN 0.252 nan 8.240 nan 0.000 0.535 85 P HA 0.436 nan 4.420 nan 0.000 0.267 85 P C -1.172 176.054 177.300 -0.123 0.000 1.209 85 P CA -0.254 62.813 63.100 -0.054 0.000 0.763 85 P CB 0.526 32.202 31.700 -0.039 0.000 0.816 86 A N 2.167 124.862 122.820 -0.209 0.000 2.456 86 A HA 0.426 4.746 4.320 -0.000 0.000 0.288 86 A C 0.910 178.254 177.584 -0.401 0.000 1.042 86 A CA -0.269 51.542 52.037 -0.378 0.000 0.738 86 A CB 1.230 19.822 19.000 -0.680 0.000 1.266 86 A HN 0.335 nan 8.150 nan 0.000 0.407 87 S N 1.495 116.970 115.700 -0.375 0.000 2.425 87 S HA 0.185 4.655 4.470 -0.000 0.000 0.225 87 S C 0.905 175.302 174.600 -0.339 0.000 1.024 87 S CA 0.969 58.981 58.200 -0.313 0.000 0.951 87 S CB -0.078 62.958 63.200 -0.273 0.000 0.796 87 S HN 0.706 nan 8.310 nan 0.000 0.498 88 R N -0.732 119.495 120.500 -0.455 0.000 2.668 88 R HA 0.367 4.706 4.340 -0.000 0.000 0.272 88 R C -2.049 173.900 176.300 -0.583 0.000 1.019 88 R CA -0.595 55.249 56.100 -0.426 0.000 0.894 88 R CB 1.556 31.652 30.300 -0.341 0.000 1.228 88 R HN 0.241 nan 8.270 nan 0.000 0.460 89 Y N 2.793 122.979 120.300 -0.191 0.000 2.342 89 Y HA 0.364 4.916 4.550 0.003 0.000 0.338 89 Y C 0.257 175.982 175.900 -0.292 0.000 0.965 89 Y CA -0.937 57.036 58.100 -0.212 0.000 1.159 89 Y CB 1.143 39.521 38.460 -0.137 0.000 1.157 89 Y HN 0.194 nan 8.280 nan 0.000 0.486 90 I N 3.693 124.039 120.570 -0.373 0.000 2.371 90 I HA 0.146 4.315 4.170 -0.000 0.000 0.290 90 I C 0.471 176.380 176.117 -0.347 0.000 1.028 90 I CA -0.316 60.674 61.300 -0.516 0.000 1.345 90 I CB 0.944 38.223 38.000 -1.201 0.000 1.407 90 I HN 0.632 nan 8.210 nan 0.000 0.501 91 T N 0.623 115.067 114.554 -0.184 0.000 3.327 91 T HA 0.281 4.631 4.350 -0.000 0.000 0.373 91 T C 0.456 175.113 174.700 -0.072 0.000 1.589 91 T CA -0.733 61.307 62.100 -0.100 0.000 1.497 91 T CB 0.342 69.170 68.868 -0.066 0.000 1.032 91 T HN 0.340 nan 8.240 nan 0.000 0.640 92 D N 2.057 122.425 120.400 -0.052 0.000 2.144 92 D HA 0.026 4.666 4.640 -0.000 0.000 0.199 92 D C 0.787 177.046 176.300 -0.069 0.000 0.984 92 D CA 1.265 55.245 54.000 -0.034 0.000 0.834 92 D CB 0.038 40.852 40.800 0.023 0.000 0.955 92 D HN 0.553 nan 8.370 nan 0.000 0.465 93 M N 0.357 119.936 119.600 -0.035 0.000 2.318 93 M HA 0.182 4.662 4.480 -0.000 0.000 0.347 93 M C 0.632 176.913 176.300 -0.032 0.000 1.175 93 M CA -0.479 54.796 55.300 -0.041 0.000 1.075 93 M CB 1.939 34.574 32.600 0.058 0.000 1.614 93 M HN -0.131 nan 8.290 nan 0.000 0.456 94 T N -1.216 113.314 114.554 -0.041 0.000 2.754 94 T HA 0.330 4.679 4.350 -0.000 0.000 0.286 94 T C 1.217 175.916 174.700 -0.002 0.000 0.997 94 T CA -0.599 61.486 62.100 -0.026 0.000 0.982 94 T CB 0.697 69.546 68.868 -0.031 0.000 1.027 94 T HN 0.586 nan 8.240 nan 0.000 0.529 95 I N 0.481 121.048 120.570 -0.005 0.000 2.151 95 I HA -0.189 3.981 4.170 -0.000 0.000 0.243 95 I C 3.016 179.144 176.117 0.018 0.000 1.080 95 I CA 1.813 63.115 61.300 0.003 0.000 1.339 95 I CB -0.449 37.549 38.000 -0.004 0.000 1.039 95 I HN 0.799 nan 8.210 nan 0.000 0.409 96 E N 1.289 121.499 120.200 0.017 0.000 2.085 96 E HA -0.263 4.087 4.350 -0.000 0.000 0.194 96 E C 1.970 178.602 176.600 0.053 0.000 0.994 96 E CA 1.792 58.210 56.400 0.030 0.000 0.801 96 E CB -0.027 29.688 29.700 0.024 0.000 0.743 96 E HN 0.565 nan 8.360 nan 0.000 0.453 97 E N 0.381 120.620 120.200 0.066 0.000 2.072 97 E HA -0.093 4.257 4.350 -0.000 0.000 0.191 97 E C 2.437 179.117 176.600 0.133 0.000 0.985 97 E CA 0.651 57.135 56.400 0.140 0.000 0.801 97 E CB -0.092 29.698 29.700 0.149 0.000 0.750 97 E HN 0.236 nan 8.360 nan 0.000 0.452 98 L N 0.942 122.220 121.223 0.091 0.000 2.042 98 L HA -0.198 4.141 4.340 -0.000 0.000 0.210 98 L C 2.384 179.291 176.870 0.062 0.000 1.076 98 L CA 1.643 56.527 54.840 0.073 0.000 0.749 98 L CB -0.313 41.776 42.059 0.050 0.000 0.893 98 L HN 0.241 nan 8.230 nan 0.000 0.432 99 S N -1.866 113.865 115.700 0.052 0.000 2.535 99 S HA 0.009 4.479 4.470 -0.000 0.000 0.214 99 S C 1.024 175.651 174.600 0.044 0.000 0.980 99 S CA -0.391 57.835 58.200 0.043 0.000 0.907 99 S CB -0.082 63.136 63.200 0.030 0.000 0.790 99 S HN 0.255 nan 8.310 nan 0.000 0.510 100 R N 2.429 122.960 120.500 0.052 0.000 2.538 100 R HA 0.021 4.361 4.340 -0.000 0.000 0.282 100 R C -1.063 175.262 176.300 0.041 0.000 1.009 100 R CA 0.220 56.347 56.100 0.045 0.000 1.063 100 R CB 0.125 30.457 30.300 0.054 0.000 0.945 100 R HN 0.289 nan 8.270 nan 0.000 0.414 101 D N 5.215 125.596 120.400 -0.032 0.000 2.350 101 D HA 0.112 4.752 4.640 -0.000 0.000 0.249 101 D C -0.218 175.896 176.300 -0.310 0.000 1.119 101 D CA 0.392 54.271 54.000 -0.201 0.000 0.886 101 D CB 0.660 41.300 40.800 -0.267 0.000 1.195 101 D HN 0.480 nan 8.370 nan 0.000 0.437 102 W N 1.493 122.382 121.300 -0.685 0.000 3.033 102 W HA 0.575 5.236 4.660 0.000 0.000 0.336 102 W C -2.177 173.876 176.519 -0.777 0.000 1.173 102 W CA -1.244 55.706 57.345 -0.659 0.000 1.185 102 W CB 0.076 29.343 29.460 -0.322 0.000 1.425 102 W HN 0.072 nan 8.180 nan 0.000 0.536 103 F N 2.667 122.578 119.950 -0.064 0.000 2.507 103 F HA 0.499 5.027 4.527 0.000 0.000 0.325 103 F C 0.444 176.162 175.800 -0.138 0.000 1.116 103 F CA -1.437 56.419 58.000 -0.239 0.000 0.930 103 F CB 2.052 40.987 39.000 -0.109 0.000 1.146 103 F HN -0.024 nan 8.300 nan 0.000 0.447 104 M N 3.680 123.209 119.600 -0.118 0.000 2.146 104 M HA 0.171 4.651 4.480 -0.000 0.000 0.357 104 M C 0.575 176.901 176.300 0.044 0.000 1.261 104 M CA -0.524 54.778 55.300 0.004 0.000 1.106 104 M CB 1.026 33.579 32.600 -0.078 0.000 1.612 104 M HN 0.670 nan 8.290 nan 0.000 0.470 105 L N 3.520 124.789 121.223 0.077 0.000 2.027 105 L HA 0.016 4.355 4.340 -0.000 0.000 0.206 105 L C 0.857 177.743 176.870 0.026 0.000 1.074 105 L CA 1.826 56.694 54.840 0.047 0.000 0.745 105 L CB -0.091 42.000 42.059 0.054 0.000 0.898 105 L HN 0.652 nan 8.230 nan 0.000 0.433 106 M N 0.488 120.108 119.600 0.034 0.000 2.325 106 M HA 0.287 4.767 4.480 -0.000 0.000 0.305 106 M C -2.310 174.003 176.300 0.022 0.000 1.047 106 M CA -1.752 53.561 55.300 0.022 0.000 0.981 106 M CB 1.213 33.827 32.600 0.024 0.000 1.307 106 M HN -0.187 nan 8.290 nan 0.000 0.418 107 P HA 0.147 nan 4.420 nan 0.000 0.271 107 P C -0.859 176.443 177.300 0.003 0.000 1.226 107 P CA -0.078 63.017 63.100 -0.008 0.000 0.765 107 P CB 0.553 32.231 31.700 -0.036 0.000 0.835 108 K N 3.043 123.453 120.400 0.017 0.000 2.507 108 K HA 0.400 4.720 4.320 -0.000 0.000 0.252 108 K C -1.171 175.442 176.600 0.022 0.000 0.943 108 K CA -0.658 55.640 56.287 0.018 0.000 0.808 108 K CB 1.325 33.839 32.500 0.024 0.000 1.142 108 K HN 0.452 nan 8.250 nan 0.000 0.426 109 Q N 3.169 122.976 119.800 0.011 0.000 2.375 109 Q HA 0.508 4.848 4.340 -0.000 0.000 0.271 109 Q C -1.435 174.571 176.000 0.009 0.000 1.074 109 Q CA -0.905 54.905 55.803 0.012 0.000 0.808 109 Q CB 2.029 30.768 28.738 0.002 0.000 1.327 109 Q HN 0.411 nan 8.270 nan 0.000 0.441 110 K N 2.668 123.074 120.400 0.010 0.000 2.468 110 K HA 0.449 4.769 4.320 -0.000 0.000 0.252 110 K C -1.629 174.971 176.600 -0.000 0.000 0.932 110 K CA -0.788 55.501 56.287 0.003 0.000 0.794 110 K CB 2.406 34.907 32.500 0.002 0.000 1.241 110 K HN 0.622 nan 8.250 nan 0.000 0.428 111 V N 3.168 123.078 119.914 -0.007 0.000 2.364 111 V HA 0.216 4.335 4.120 -0.000 0.000 0.272 111 V C -0.414 175.663 176.094 -0.028 0.000 1.036 111 V CA -0.446 61.844 62.300 -0.018 0.000 0.880 111 V CB 1.068 32.876 31.823 -0.025 0.000 0.991 111 V HN 0.715 nan 8.190 nan 0.000 0.460 112 E N 4.217 124.400 120.200 -0.029 0.000 2.255 112 E HA 0.572 4.922 4.350 -0.000 0.000 0.245 112 E C 0.532 177.109 176.600 -0.038 0.000 0.909 112 E CA 0.709 57.092 56.400 -0.029 0.000 0.747 112 E CB 0.870 30.560 29.700 -0.018 0.000 1.215 112 E HN 0.908 nan 8.360 nan 0.000 0.424 113 G N 5.416 114.182 108.800 -0.057 0.000 2.574 113 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.286 113 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.286 113 G C -1.600 173.235 174.900 -0.108 0.000 1.212 113 G CA -0.040 45.015 45.100 -0.075 0.000 0.979 113 G HN 0.580 nan 8.290 nan 0.000 0.557 114 P HA 0.373 nan 4.420 nan 0.000 0.255 114 P C 0.097 177.421 177.300 0.040 0.000 1.427 114 P CA 0.414 63.506 63.100 -0.013 0.000 0.863 114 P CB -0.178 31.586 31.700 0.107 0.000 1.444 115 L N -0.700 120.517 121.223 -0.009 0.000 2.370 115 L HA 0.507 4.847 4.340 -0.000 0.000 0.266 115 L C -0.245 176.619 176.870 -0.009 0.000 1.002 115 L CA -1.104 53.724 54.840 -0.021 0.000 0.818 115 L CB 2.462 44.481 42.059 -0.067 0.000 1.325 115 L HN -0.145 nan 8.230 nan 0.000 0.418 116 C N 4.340 123.643 119.300 0.005 0.000 2.322 116 C HA 0.652 5.111 4.460 -0.000 0.000 0.324 116 C C -0.096 174.903 174.990 0.015 0.000 1.284 116 C CA -0.502 58.525 59.018 0.015 0.000 1.606 116 C CB -0.399 27.360 27.740 0.032 0.000 2.251 116 C HN 0.629 nan 8.230 nan 0.000 0.502 117 I N 6.461 127.039 120.570 0.013 0.000 2.354 117 I HA 0.523 4.692 4.170 -0.000 0.000 0.292 117 I C 0.138 176.282 176.117 0.045 0.000 0.989 117 I CA -0.277 61.033 61.300 0.017 0.000 1.188 117 I CB 0.942 38.940 38.000 -0.003 0.000 1.342 117 I HN 0.567 nan 8.210 nan 0.000 0.457 118 R N 6.856 127.410 120.500 0.091 0.000 2.599 118 R HA 0.780 5.120 4.340 -0.000 0.000 0.295 118 R C -1.181 175.236 176.300 0.194 0.000 0.963 118 R CA -0.746 55.444 56.100 0.151 0.000 0.883 118 R CB 2.514 32.950 30.300 0.226 0.000 1.171 118 R HN 0.547 nan 8.270 nan 0.000 0.450 119 I N 1.231 121.898 120.570 0.161 0.000 2.534 119 I HA 0.142 4.312 4.170 -0.000 0.000 0.288 119 I C -0.905 175.305 176.117 0.156 0.000 1.077 119 I CA -0.919 60.461 61.300 0.134 0.000 1.051 119 I CB 2.361 40.393 38.000 0.052 0.000 1.234 119 I HN 0.447 nan 8.210 nan 0.000 0.425 120 D N 5.283 125.804 120.400 0.201 0.000 2.336 120 D HA 0.108 4.748 4.640 -0.000 0.000 0.249 120 D C 0.676 177.027 176.300 0.085 0.000 1.213 120 D CA 0.299 54.396 54.000 0.161 0.000 0.870 120 D CB 1.176 42.114 40.800 0.230 0.000 1.076 120 D HN 0.491 nan 8.370 nan 0.000 0.483 121 Q N 2.417 122.252 119.800 0.060 0.000 2.435 121 Q HA -0.003 4.337 4.340 -0.000 0.000 0.207 121 Q C 1.616 177.636 176.000 0.033 0.000 0.956 121 Q CA 0.507 56.333 55.803 0.038 0.000 0.917 121 Q CB 0.280 29.035 28.738 0.028 0.000 0.997 121 Q HN 0.615 nan 8.270 nan 0.000 0.497 122 A N 0.619 123.463 122.820 0.041 0.000 2.121 122 A HA -0.054 4.266 4.320 -0.000 0.000 0.218 122 A C 0.876 178.479 177.584 0.033 0.000 1.154 122 A CA 0.433 52.492 52.037 0.036 0.000 0.679 122 A CB 0.010 19.035 19.000 0.042 0.000 0.795 122 A HN 0.168 nan 8.150 nan 0.000 0.458 123 I N 0.550 121.141 120.570 0.035 0.000 2.396 123 I HA 0.366 4.536 4.170 -0.000 0.000 0.289 123 I C -0.036 176.090 176.117 0.015 0.000 1.056 123 I CA 0.663 61.978 61.300 0.024 0.000 1.365 123 I CB 0.080 38.092 38.000 0.019 0.000 1.407 123 I HN 0.273 nan 8.210 nan 0.000 0.509 124 M N 4.721 124.329 119.600 0.013 0.000 2.550 124 M HA 0.306 4.786 4.480 -0.000 0.000 0.292 124 M C -0.181 176.123 176.300 0.008 0.000 1.221 124 M CA -0.495 54.810 55.300 0.009 0.000 0.873 124 M CB 2.362 34.968 32.600 0.011 0.000 1.727 124 M HN 0.511 nan 8.290 nan 0.000 0.459 125 D N 0.033 120.437 120.400 0.006 0.000 3.059 125 D HA -0.151 4.488 4.640 -0.000 0.000 0.220 125 D C -0.521 175.782 176.300 0.006 0.000 1.169 125 D CA 1.259 55.263 54.000 0.006 0.000 0.902 125 D CB -0.861 39.943 40.800 0.008 0.000 1.116 125 D HN 0.530 nan 8.370 nan 0.000 0.417 126 K N 0.139 120.541 120.400 0.003 0.000 2.095 126 K HA 0.379 4.699 4.320 -0.000 0.000 0.252 126 K C 0.163 176.763 176.600 0.001 0.000 0.977 126 K CA -0.739 55.550 56.287 0.003 0.000 0.900 126 K CB 0.941 33.441 32.500 0.001 0.000 1.060 126 K HN -0.135 nan 8.250 nan 0.000 0.449 127 N N 1.916 120.618 118.700 0.004 0.000 2.419 127 N HA 0.274 5.014 4.740 -0.000 0.000 0.264 127 N C -1.299 174.213 175.510 0.004 0.000 1.031 127 N CA -0.132 52.920 53.050 0.004 0.000 0.951 127 N CB 0.334 38.826 38.487 0.007 0.000 1.101 127 N HN 0.402 nan 8.380 nan 0.000 0.488 128 I N 2.249 122.818 120.570 -0.002 0.000 2.569 128 I HA 0.376 4.546 4.170 -0.000 0.000 0.296 128 I C -0.532 175.587 176.117 0.004 0.000 1.028 128 I CA -1.006 60.292 61.300 -0.003 0.000 1.082 128 I CB 1.885 39.866 38.000 -0.032 0.000 1.264 128 I HN 0.386 nan 8.210 nan 0.000 0.429 129 M N 7.109 126.730 119.600 0.035 0.000 2.227 129 M HA 0.496 4.976 4.480 -0.000 0.000 0.335 129 M C -1.565 174.777 176.300 0.070 0.000 1.053 129 M CA -0.244 55.080 55.300 0.039 0.000 0.973 129 M CB 1.178 33.801 32.600 0.037 0.000 1.623 129 M HN 0.340 nan 8.290 nan 0.000 0.434 130 L N 5.481 126.710 121.223 0.011 0.000 2.290 130 L HA 0.478 4.818 4.340 -0.000 0.000 0.284 130 L C -0.143 176.765 176.870 0.064 0.000 1.078 130 L CA -0.347 54.497 54.840 0.006 0.000 0.815 130 L CB 0.581 42.576 42.059 -0.106 0.000 1.162 130 L HN 0.683 nan 8.230 nan 0.000 0.435 131 K N 2.587 123.070 120.400 0.139 0.000 2.426 131 K HA 0.871 5.191 4.320 -0.000 0.000 0.251 131 K C -1.149 175.556 176.600 0.174 0.000 0.941 131 K CA -0.683 55.690 56.287 0.143 0.000 0.808 131 K CB 2.778 35.332 32.500 0.091 0.000 1.265 131 K HN 0.673 nan 8.250 nan 0.000 0.432 132 A N 2.000 124.950 122.820 0.217 0.000 2.572 132 A HA 0.618 4.938 4.320 -0.000 0.000 0.295 132 A C -1.604 176.160 177.584 0.300 0.000 1.072 132 A CA -0.908 51.304 52.037 0.291 0.000 0.691 132 A CB 1.286 20.493 19.000 0.345 0.000 1.291 132 A HN 0.683 nan 8.150 nan 0.000 0.404 133 N N 0.519 119.375 118.700 0.260 0.000 2.392 133 N HA 0.833 5.573 4.740 -0.000 0.000 0.283 133 N C -1.032 174.646 175.510 0.280 0.000 1.003 133 N CA -0.033 53.093 53.050 0.126 0.000 0.892 133 N CB 1.162 39.692 38.487 0.071 0.000 1.193 133 N HN 0.630 nan 8.380 nan 0.000 0.487 134 F N -1.619 118.377 119.950 0.077 0.000 2.741 134 F HA 0.644 5.169 4.527 -0.003 0.000 0.311 134 F C -0.527 175.307 175.800 0.057 0.000 1.149 134 F CA -1.343 56.706 58.000 0.081 0.000 0.930 134 F CB 0.589 39.633 39.000 0.073 0.000 1.312 134 F HN 0.270 nan 8.300 nan 0.000 0.450 135 S N 0.713 116.549 115.700 0.228 0.000 2.608 135 S HA 0.885 5.355 4.470 -0.000 0.000 0.291 135 S C -1.154 173.469 174.600 0.038 0.000 1.146 135 S CA -0.681 57.524 58.200 0.008 0.000 1.043 135 S CB 1.833 65.018 63.200 -0.025 0.000 1.037 135 S HN 0.783 nan 8.310 nan 0.000 0.520 136 V N 2.471 122.274 119.914 -0.185 0.000 2.604 136 V HA 0.671 4.791 4.120 -0.000 0.000 0.305 136 V C -0.505 175.456 176.094 -0.221 0.000 1.043 136 V CA -0.686 61.495 62.300 -0.198 0.000 0.888 136 V CB 1.485 32.998 31.823 -0.517 0.000 0.995 136 V HN 0.983 nan 8.190 nan 0.000 0.429 137 I N 3.542 124.036 120.570 -0.126 0.000 2.827 137 I HA 0.474 4.644 4.170 -0.000 0.000 0.298 137 I C -0.577 175.520 176.117 -0.034 0.000 1.235 137 I CA -0.635 60.538 61.300 -0.211 0.000 1.021 137 I CB 1.781 39.606 38.000 -0.292 0.000 1.259 137 I HN 0.729 nan 8.210 nan 0.000 0.427 138 F N 5.202 125.152 119.950 0.000 0.000 3.091 138 F HA -0.260 4.267 4.527 -0.000 0.000 0.288 138 F C 0.879 176.718 175.800 0.065 0.000 0.907 138 F CA 1.166 59.182 58.000 0.027 0.000 1.028 138 F CB -1.383 37.630 39.000 0.021 0.000 1.022 138 F HN 0.773 nan 8.300 nan 0.000 0.665 139 D N -1.255 119.264 120.400 0.199 0.000 3.006 139 D HA -0.206 4.434 4.640 -0.000 0.000 0.205 139 D C -0.004 176.530 176.300 0.390 0.000 1.075 139 D CA 1.315 55.486 54.000 0.286 0.000 1.000 139 D CB -0.082 40.860 40.800 0.236 0.000 1.097 139 D HN 0.369 nan 8.370 nan 0.000 0.426 140 R N 0.087 120.753 120.500 0.277 0.000 2.771 140 R HA 0.493 4.833 4.340 -0.000 0.000 0.274 140 R C -0.358 176.055 176.300 0.189 0.000 0.987 140 R CA -1.045 55.222 56.100 0.279 0.000 0.908 140 R CB 0.812 31.230 30.300 0.195 0.000 1.213 140 R HN 0.217 nan 8.270 nan 0.000 0.468 141 L N 2.116 123.458 121.223 0.197 0.000 2.578 141 L HA -0.066 4.274 4.340 -0.000 0.000 0.279 141 L C 1.087 178.024 176.870 0.111 0.000 1.227 141 L CA 0.782 55.694 54.840 0.119 0.000 0.900 141 L CB 0.475 42.410 42.059 -0.207 0.000 1.144 141 L HN 0.700 nan 8.230 nan 0.000 0.496 142 E N 2.310 122.591 120.200 0.134 0.000 2.399 142 E HA 0.118 4.468 4.350 -0.000 0.000 0.206 142 E C -0.446 176.225 176.600 0.119 0.000 0.812 142 E CA 0.344 56.809 56.400 0.109 0.000 1.138 142 E CB 0.872 30.620 29.700 0.080 0.000 1.140 142 E HN 0.719 nan 8.360 nan 0.000 0.536 143 T N 1.818 116.475 114.554 0.172 0.000 2.881 143 T HA 0.384 4.734 4.350 -0.000 0.000 0.291 143 T C -0.771 174.152 174.700 0.372 0.000 0.990 143 T CA -0.530 61.711 62.100 0.235 0.000 0.976 143 T CB 1.715 70.651 68.868 0.113 0.000 0.970 143 T HN 0.049 nan 8.240 nan 0.000 0.438 144 L N 5.046 126.586 121.223 0.527 0.000 2.305 144 L HA 0.425 4.765 4.340 -0.000 0.000 0.281 144 L C 0.588 177.613 176.870 0.259 0.000 1.085 144 L CA -0.154 54.853 54.840 0.279 0.000 0.813 144 L CB 0.141 42.191 42.059 -0.014 0.000 1.157 144 L HN 0.557 nan 8.230 nan 0.000 0.436 145 I N 4.278 124.983 120.570 0.225 0.000 2.499 145 I HA 0.194 4.364 4.170 -0.000 0.000 0.243 145 I C 0.076 176.264 176.117 0.118 0.000 1.085 145 I CA 0.623 62.020 61.300 0.163 0.000 1.422 145 I CB -0.416 37.667 38.000 0.138 0.000 1.165 145 I HN 0.521 nan 8.210 nan 0.000 0.440 146 L N -0.161 121.134 121.223 0.120 0.000 2.591 146 L HA 0.494 4.834 4.340 -0.000 0.000 0.257 146 L C -1.519 175.407 176.870 0.092 0.000 0.935 146 L CA -0.280 54.610 54.840 0.084 0.000 0.873 146 L CB 2.070 44.176 42.059 0.079 0.000 1.397 146 L HN 0.015 nan 8.230 nan 0.000 0.414 147 L N 4.102 125.351 121.223 0.043 0.000 2.365 147 L HA 0.770 5.109 4.340 -0.000 0.000 0.273 147 L C -1.018 175.834 176.870 -0.030 0.000 1.000 147 L CA -0.362 54.496 54.840 0.030 0.000 0.819 147 L CB 1.475 43.524 42.059 -0.016 0.000 1.284 147 L HN 0.761 nan 8.230 nan 0.000 0.418 148 R N 3.243 123.728 120.500 -0.026 0.000 2.744 148 R HA 0.762 5.101 4.340 -0.000 0.000 0.279 148 R C -1.211 174.942 176.300 -0.244 0.000 0.977 148 R CA -0.792 55.161 56.100 -0.245 0.000 0.906 148 R CB 2.173 32.219 30.300 -0.424 0.000 1.197 148 R HN 0.716 nan 8.270 nan 0.000 0.463 149 A N 2.831 125.375 122.820 -0.461 0.000 2.276 149 A HA 0.640 4.960 4.320 -0.000 0.000 0.316 149 A C -1.126 176.161 177.584 -0.495 0.000 1.229 149 A CA -0.282 51.567 52.037 -0.314 0.000 0.851 149 A CB 0.169 19.007 19.000 -0.271 0.000 1.165 149 A HN 0.515 nan 8.150 nan 0.000 0.513 150 F N 1.432 121.283 119.950 -0.164 0.000 2.482 150 F HA 0.465 4.992 4.527 -0.001 0.000 0.331 150 F C 1.258 176.999 175.800 -0.097 0.000 1.115 150 F CA -0.209 57.709 58.000 -0.137 0.000 0.955 150 F CB 2.256 41.193 39.000 -0.106 0.000 1.136 150 F HN 0.683 nan 8.300 nan 0.000 0.452 151 T N -1.452 113.138 114.554 0.059 0.000 2.788 151 T HA 0.180 4.529 4.350 -0.000 0.000 0.287 151 T C 1.057 175.798 174.700 0.068 0.000 1.007 151 T CA -0.530 61.594 62.100 0.041 0.000 1.005 151 T CB 0.810 69.686 68.868 0.013 0.000 1.012 151 T HN 0.721 nan 8.240 nan 0.000 0.530 152 E N 0.312 120.535 120.200 0.039 0.000 2.160 152 E HA -0.172 4.178 4.350 -0.000 0.000 0.195 152 E C 1.800 178.419 176.600 0.032 0.000 0.991 152 E CA 1.395 57.813 56.400 0.029 0.000 0.810 152 E CB -0.090 29.621 29.700 0.018 0.000 0.742 152 E HN 0.688 nan 8.360 nan 0.000 0.466 153 E N -0.763 119.459 120.200 0.038 0.000 2.482 153 E HA 0.013 4.363 4.350 -0.000 0.000 0.196 153 E C 1.018 177.653 176.600 0.059 0.000 1.047 153 E CA 0.657 57.081 56.400 0.039 0.000 0.869 153 E CB 0.236 29.957 29.700 0.035 0.000 0.836 153 E HN 0.380 nan 8.360 nan 0.000 0.520 154 G N -0.359 108.499 108.800 0.096 0.000 2.132 154 G HA2 -0.254 3.705 3.960 -0.000 0.000 0.234 154 G HA3 -0.254 3.705 3.960 -0.000 0.000 0.234 154 G C 0.312 175.343 174.900 0.219 0.000 0.989 154 G CA 0.011 45.217 45.100 0.177 0.000 0.676 154 G HN 0.523 nan 8.290 nan 0.000 0.522 155 A N -0.186 122.693 122.820 0.098 0.000 2.327 155 A HA 0.769 5.088 4.320 -0.000 0.000 0.283 155 A C 0.475 177.928 177.584 -0.217 0.000 1.127 155 A CA -0.391 51.641 52.037 -0.009 0.000 0.810 155 A CB 0.479 19.481 19.000 0.003 0.000 1.066 155 A HN 0.757 nan 8.150 nan 0.000 0.492 156 I N 2.620 122.945 120.570 -0.409 0.000 2.371 156 I HA 0.243 4.413 4.170 -0.000 0.000 0.290 156 I C 0.918 176.579 176.117 -0.760 0.000 1.028 156 I CA -0.010 60.762 61.300 -0.881 0.000 1.345 156 I CB 1.395 38.691 38.000 -1.174 0.000 1.407 156 I HN 0.538 nan 8.210 nan 0.000 0.501 157 V N 2.183 121.633 119.914 -0.774 0.000 3.382 157 V HA 0.649 4.769 4.120 -0.000 0.000 0.296 157 V C 0.371 176.201 176.094 -0.439 0.000 1.529 157 V CA 0.110 62.157 62.300 -0.421 0.000 1.048 157 V CB 0.158 31.886 31.823 -0.158 0.000 0.878 157 V HN 0.783 nan 8.190 nan 0.000 0.442 158 G N -0.290 108.041 108.800 -0.780 0.000 2.673 158 G HA2 0.658 4.618 3.960 -0.000 0.000 0.292 158 G HA3 0.658 4.618 3.960 -0.000 0.000 0.292 158 G C -1.967 172.656 174.900 -0.461 0.000 1.450 158 G CA -0.320 44.541 45.100 -0.399 0.000 0.837 158 G HN 0.306 nan 8.290 nan 0.000 0.505 159 E N -0.083 120.037 120.200 -0.133 0.000 2.381 159 E HA 0.439 4.789 4.350 -0.000 0.000 0.286 159 E C -1.610 174.989 176.600 -0.002 0.000 0.960 159 E CA -0.664 55.700 56.400 -0.061 0.000 0.793 159 E CB 2.181 31.963 29.700 0.137 0.000 1.225 159 E HN 0.430 nan 8.360 nan 0.000 0.420 160 I N 3.207 123.761 120.570 -0.028 0.000 2.389 160 I HA 0.357 4.527 4.170 -0.000 0.000 0.288 160 I C -0.498 175.613 176.117 -0.010 0.000 0.999 160 I CA -0.530 60.755 61.300 -0.026 0.000 1.129 160 I CB 1.798 39.760 38.000 -0.064 0.000 1.288 160 I HN 0.458 nan 8.210 nan 0.000 0.444 161 S N 5.786 121.489 115.700 0.004 0.000 2.536 161 S HA 0.691 5.161 4.470 -0.000 0.000 0.287 161 S C -2.969 171.637 174.600 0.010 0.000 1.101 161 S CA -1.818 56.394 58.200 0.019 0.000 0.950 161 S CB 2.127 65.359 63.200 0.054 0.000 1.056 161 S HN 0.163 nan 8.310 nan 0.000 0.481 162 P HA 0.227 nan 4.420 nan 0.000 0.271 162 P C -0.693 176.673 177.300 0.110 0.000 1.216 162 P CA -0.353 62.789 63.100 0.071 0.000 0.771 162 P CB 0.265 32.061 31.700 0.160 0.000 0.864 163 L N 6.294 127.606 121.223 0.148 0.000 2.418 163 L HA 0.088 4.428 4.340 -0.000 0.000 0.274 163 L C -1.160 175.818 176.870 0.180 0.000 1.135 163 L CA -1.328 53.623 54.840 0.186 0.000 0.870 163 L CB 0.420 42.651 42.059 0.287 0.000 1.154 163 L HN 0.331 nan 8.230 nan 0.000 0.462 164 P HA -0.150 nan 4.420 nan 0.000 0.218 164 P C 1.326 178.627 177.300 0.001 0.000 1.148 164 P CA 1.010 64.146 63.100 0.059 0.000 0.822 164 P CB 0.218 31.939 31.700 0.036 0.000 0.784 165 S N -2.348 113.321 115.700 -0.052 0.000 2.603 165 S HA 0.070 4.540 4.470 -0.000 0.000 0.220 165 S C 0.352 174.565 174.600 -0.646 0.000 0.967 165 S CA 0.063 58.069 58.200 -0.322 0.000 0.920 165 S CB -0.910 62.050 63.200 -0.401 0.000 0.773 165 S HN 0.009 nan 8.310 nan 0.000 0.529 166 F N 1.272 121.248 119.950 0.043 0.000 2.622 166 F HA 0.448 4.975 4.527 -0.001 0.000 0.338 166 F C -2.231 173.612 175.800 0.072 0.000 1.334 166 F CA -2.220 55.810 58.000 0.050 0.000 1.179 166 F CB 1.333 40.364 39.000 0.051 0.000 1.471 166 F HN -0.038 nan 8.300 nan 0.000 0.576 167 P HA -0.108 nan 4.420 nan 0.000 0.215 167 P C 1.089 178.450 177.300 0.102 0.000 1.153 167 P CA 0.994 64.166 63.100 0.120 0.000 0.853 167 P CB 0.217 31.946 31.700 0.048 0.000 0.788 168 G N 0.796 109.643 108.800 0.077 0.000 2.365 168 G HA2 0.315 4.275 3.960 -0.000 0.000 0.249 168 G HA3 0.315 4.275 3.960 -0.000 0.000 0.249 168 G C -0.359 174.581 174.900 0.066 0.000 1.288 168 G CA -0.010 45.089 45.100 -0.001 0.000 0.887 168 G HN 0.378 nan 8.290 nan 0.000 0.524 169 H N -0.499 118.614 119.070 0.072 0.000 3.042 169 H HA 0.634 5.189 4.556 -0.001 0.000 0.346 169 H C -0.635 174.721 175.328 0.048 0.000 1.294 169 H CA -0.578 55.503 56.048 0.056 0.000 1.141 169 H CB 1.211 31.005 29.762 0.054 0.000 1.872 169 H HN 0.602 nan 8.280 nan 0.000 0.541 170 T N -1.414 113.264 114.554 0.207 0.000 2.937 170 T HA 0.328 4.678 4.350 -0.000 0.000 0.283 170 T C 1.254 176.057 174.700 0.172 0.000 1.012 170 T CA -0.819 61.367 62.100 0.143 0.000 0.997 170 T CB 1.638 70.556 68.868 0.083 0.000 1.136 170 T HN 0.686 nan 8.240 nan 0.000 0.551 171 I N 0.290 120.931 120.570 0.119 0.000 2.394 171 I HA -0.113 4.057 4.170 -0.000 0.000 0.251 171 I C 2.120 178.281 176.117 0.074 0.000 1.136 171 I CA 1.520 62.875 61.300 0.092 0.000 1.425 171 I CB -0.118 37.927 38.000 0.076 0.000 1.079 171 I HN 0.744 nan 8.210 nan 0.000 0.425 172 E N 1.040 121.279 120.200 0.066 0.000 2.077 172 E HA -0.235 4.115 4.350 -0.000 0.000 0.193 172 E C 1.783 178.417 176.600 0.057 0.000 0.989 172 E CA 1.561 57.993 56.400 0.054 0.000 0.800 172 E CB -0.242 29.482 29.700 0.039 0.000 0.746 172 E HN 0.503 nan 8.360 nan 0.000 0.452 173 D N -0.059 120.378 120.400 0.061 0.000 2.104 173 D HA -0.141 4.499 4.640 -0.000 0.000 0.194 173 D C 2.019 178.331 176.300 0.020 0.000 0.994 173 D CA 1.064 55.091 54.000 0.045 0.000 0.830 173 D CB -0.326 40.515 40.800 0.069 0.000 0.959 173 D HN 0.055 nan 8.370 nan 0.000 0.452 174 V N 1.234 121.158 119.914 0.016 0.000 2.295 174 V HA -0.225 3.895 4.120 -0.000 0.000 0.246 174 V C 2.376 178.487 176.094 0.030 0.000 1.049 174 V CA 1.550 63.834 62.300 -0.026 0.000 1.024 174 V CB -0.370 31.423 31.823 -0.049 0.000 0.648 174 V HN 0.175 nan 8.190 nan 0.000 0.447 175 K N 0.168 120.629 120.400 0.101 0.000 2.097 175 K HA -0.171 4.149 4.320 -0.000 0.000 0.206 175 K C 2.049 178.799 176.600 0.250 0.000 1.049 175 K CA 1.570 58.002 56.287 0.243 0.000 0.933 175 K CB -0.326 32.296 32.500 0.203 0.000 0.717 175 K HN 0.430 nan 8.250 nan 0.000 0.442 176 N N 1.063 119.841 118.700 0.129 0.000 2.142 176 N HA -0.126 4.613 4.740 -0.000 0.000 0.186 176 N C 1.718 177.265 175.510 0.062 0.000 1.023 176 N CA 1.373 54.483 53.050 0.099 0.000 0.852 176 N CB -0.361 38.158 38.487 0.054 0.000 0.998 176 N HN 0.177 nan 8.380 nan 0.000 0.424 177 A N 0.948 123.780 122.820 0.020 0.000 1.969 177 A HA -0.024 4.296 4.320 -0.000 0.000 0.218 177 A C 2.301 179.847 177.584 -0.064 0.000 1.169 177 A CA 0.768 52.791 52.037 -0.023 0.000 0.635 177 A CB -0.569 18.404 19.000 -0.046 0.000 0.810 177 A HN 0.210 nan 8.150 nan 0.000 0.445 178 I N -0.383 120.130 120.570 -0.095 0.000 2.202 178 I HA -0.178 3.992 4.170 -0.000 0.000 0.242 178 I C 2.742 178.668 176.117 -0.317 0.000 1.091 178 I CA 1.059 62.183 61.300 -0.294 0.000 1.368 178 I CB -0.706 36.985 38.000 -0.515 0.000 1.058 178 I HN 0.384 nan 8.210 nan 0.000 0.410 179 G N 0.744 109.507 108.800 -0.062 0.000 2.469 179 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.219 179 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.219 179 G C 1.703 176.619 174.900 0.028 0.000 1.150 179 G CA 1.166 46.340 45.100 0.124 0.000 0.763 179 G HN 0.255 nan 8.290 nan 0.000 0.561 180 V N 0.621 120.538 119.914 0.005 0.000 2.295 180 V HA -0.127 3.993 4.120 -0.000 0.000 0.246 180 V C 2.667 178.741 176.094 -0.034 0.000 1.049 180 V CA 1.636 63.932 62.300 -0.006 0.000 1.024 180 V CB -0.532 31.288 31.823 -0.005 0.000 0.648 180 V HN 0.351 nan 8.190 nan 0.000 0.447 181 L N -0.019 121.162 121.223 -0.071 0.000 2.017 181 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 181 L C 2.191 179.002 176.870 -0.098 0.000 1.073 181 L CA 1.911 56.697 54.840 -0.088 0.000 0.745 181 L CB -0.537 41.448 42.059 -0.124 0.000 0.894 181 L HN 0.213 nan 8.230 nan 0.000 0.432 182 I N -0.657 119.830 120.570 -0.138 0.000 2.179 182 I HA -0.244 3.926 4.170 -0.000 0.000 0.242 182 I C 2.500 178.592 176.117 -0.041 0.000 1.088 182 I CA 1.364 62.595 61.300 -0.116 0.000 1.357 182 I CB -1.216 36.686 38.000 -0.164 0.000 1.051 182 I HN 0.436 nan 8.210 nan 0.000 0.409 183 G N 0.638 109.430 108.800 -0.014 0.000 2.476 183 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.218 183 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.218 183 G C 1.713 176.612 174.900 -0.001 0.000 1.164 183 G CA 0.956 46.061 45.100 0.008 0.000 0.768 183 G HN 0.504 nan 8.290 nan 0.000 0.560 184 G N 0.786 109.580 108.800 -0.009 0.000 2.476 184 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.218 184 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.218 184 G C 1.841 176.737 174.900 -0.008 0.000 1.164 184 G CA 0.908 46.005 45.100 -0.006 0.000 0.768 184 G HN 0.431 nan 8.290 nan 0.000 0.560 185 L N -0.101 121.109 121.223 -0.021 0.000 2.056 185 L HA -0.011 4.329 4.340 -0.000 0.000 0.207 185 L C 2.895 179.758 176.870 -0.012 0.000 1.078 185 L CA 1.154 55.981 54.840 -0.022 0.000 0.749 185 L CB -0.384 41.649 42.059 -0.043 0.000 0.901 185 L HN 0.275 nan 8.230 nan 0.000 0.433 186 E N 0.121 120.316 120.200 -0.009 0.000 2.150 186 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 186 E C 2.261 178.864 176.600 0.005 0.000 0.985 186 E CA 0.949 57.349 56.400 0.001 0.000 0.814 186 E CB -0.133 29.573 29.700 0.009 0.000 0.752 186 E HN 0.487 nan 8.360 nan 0.000 0.466 187 A N 1.665 124.488 122.820 0.005 0.000 2.024 187 A HA -0.154 4.166 4.320 -0.000 0.000 0.220 187 A C 1.574 179.162 177.584 0.007 0.000 1.164 187 A CA 1.113 53.154 52.037 0.007 0.000 0.643 187 A CB -0.163 18.842 19.000 0.008 0.000 0.806 187 A HN 0.118 nan 8.150 nan 0.000 0.451 188 N N 0.354 119.058 118.700 0.005 0.000 2.313 188 N HA 0.071 4.811 4.740 -0.000 0.000 0.207 188 N C -0.712 174.801 175.510 0.006 0.000 1.141 188 N CA 0.460 53.514 53.050 0.006 0.000 0.830 188 N CB 0.221 38.713 38.487 0.007 0.000 1.008 188 N HN 0.315 nan 8.380 nan 0.000 0.481 189 D N -0.070 120.333 120.400 0.005 0.000 3.041 189 D HA -0.152 4.488 4.640 -0.000 0.000 0.220 189 D C -0.528 175.775 176.300 0.004 0.000 1.157 189 D CA 0.749 54.753 54.000 0.006 0.000 0.876 189 D CB -1.451 39.354 40.800 0.007 0.000 1.107 189 D HN 0.338 nan 8.370 nan 0.000 0.422 190 N N 0.314 119.015 118.700 0.001 0.000 2.518 190 N HA 0.235 4.975 4.740 -0.000 0.000 0.283 190 N C 0.045 175.554 175.510 -0.002 0.000 1.119 190 N CA 0.241 53.290 53.050 -0.003 0.000 0.983 190 N CB 0.955 39.436 38.487 -0.010 0.000 1.139 190 N HN -0.093 nan 8.380 nan 0.000 0.465 191 T N 1.051 115.605 114.554 -0.000 0.000 2.767 191 T HA 0.361 4.711 4.350 -0.000 0.000 0.288 191 T C 0.157 174.854 174.700 -0.005 0.000 0.963 191 T CA -0.461 61.640 62.100 0.002 0.000 1.019 191 T CB 0.866 69.738 68.868 0.007 0.000 0.923 191 T HN 0.066 nan 8.240 nan 0.000 0.468 192 V N 4.832 124.741 119.914 -0.007 0.000 2.495 192 V HA 0.557 4.676 4.120 -0.000 0.000 0.298 192 V C 0.113 176.198 176.094 -0.015 0.000 1.031 192 V CA -0.959 61.326 62.300 -0.026 0.000 0.871 192 V CB 1.802 33.591 31.823 -0.058 0.000 0.988 192 V HN 0.735 nan 8.190 nan 0.000 0.432 193 R N 2.029 122.519 120.500 -0.017 0.000 2.832 193 R HA 0.841 5.181 4.340 -0.000 0.000 0.271 193 R C -0.866 175.416 176.300 -0.030 0.000 0.996 193 R CA -0.733 55.365 56.100 -0.003 0.000 0.977 193 R CB 2.387 32.695 30.300 0.013 0.000 1.168 193 R HN 0.665 nan 8.270 nan 0.000 0.482 194 V N -0.620 119.286 119.914 -0.013 0.000 2.715 194 V HA 0.567 4.687 4.120 -0.000 0.000 0.310 194 V C 0.172 176.287 176.094 0.035 0.000 1.054 194 V CA -0.803 61.482 62.300 -0.025 0.000 0.928 194 V CB 1.880 33.640 31.823 -0.105 0.000 1.007 194 V HN 0.946 nan 8.190 nan 0.000 0.437 195 S N 3.818 119.546 115.700 0.047 0.000 2.560 195 S HA 0.084 4.554 4.470 -0.000 0.000 0.276 195 S C 1.095 175.749 174.600 0.091 0.000 1.350 195 S CA 0.427 58.666 58.200 0.066 0.000 1.024 195 S CB 0.357 63.609 63.200 0.087 0.000 0.864 195 S HN 1.134 nan 8.310 nan 0.000 0.536 196 K N 0.610 121.054 120.400 0.074 0.000 2.152 196 K HA -0.144 4.176 4.320 -0.000 0.000 0.206 196 K C 2.018 178.674 176.600 0.093 0.000 1.048 196 K CA 1.716 58.041 56.287 0.065 0.000 0.933 196 K CB -1.343 31.179 32.500 0.037 0.000 0.721 196 K HN 0.836 nan 8.250 nan 0.000 0.447 197 T N 0.151 114.813 114.554 0.181 0.000 2.857 197 T HA -0.010 4.340 4.350 -0.000 0.000 0.266 197 T C 2.090 177.085 174.700 0.493 0.000 1.048 197 T CA 0.558 62.878 62.100 0.366 0.000 1.139 197 T CB -0.412 68.703 68.868 0.412 0.000 0.874 197 T HN 0.139 nan 8.240 nan 0.000 0.455 198 L N 0.340 121.786 121.223 0.372 0.000 2.046 198 L HA -0.088 4.252 4.340 -0.000 0.000 0.208 198 L C 3.392 180.388 176.870 0.209 0.000 1.077 198 L CA 1.238 56.227 54.840 0.248 0.000 0.747 198 L CB -0.546 41.597 42.059 0.140 0.000 0.896 198 L HN 0.244 nan 8.230 nan 0.000 0.432 199 Q N -0.045 119.862 119.800 0.178 0.000 2.030 199 Q HA -0.268 4.072 4.340 -0.000 0.000 0.204 199 Q C 2.305 178.327 176.000 0.037 0.000 0.986 199 Q CA 1.908 57.800 55.803 0.149 0.000 0.843 199 Q CB -0.253 28.545 28.738 0.101 0.000 0.904 199 Q HN 0.392 nan 8.270 nan 0.000 0.420 200 R N -0.665 119.793 120.500 -0.069 0.000 2.081 200 R HA -0.119 4.221 4.340 -0.000 0.000 0.235 200 R C 1.534 177.606 176.300 -0.380 0.000 1.131 200 R CA 1.569 57.468 56.100 -0.335 0.000 0.960 200 R CB -0.138 29.787 30.300 -0.624 0.000 0.856 200 R HN 0.144 nan 8.270 nan 0.000 0.436 201 F N -1.815 118.220 119.950 0.142 0.000 2.704 201 F HA 0.467 4.991 4.527 -0.005 0.000 0.304 201 F C 1.336 177.162 175.800 0.043 0.000 1.094 201 F CA 0.219 58.299 58.000 0.133 0.000 1.275 201 F CB 1.064 40.239 39.000 0.290 0.000 1.073 201 F HN 0.204 nan 8.300 nan 0.000 0.586 202 A N -1.688 121.228 122.820 0.159 0.000 1.704 202 A HA 0.071 4.391 4.320 -0.000 0.000 0.211 202 A C 1.577 179.258 177.584 0.162 0.000 1.792 202 A CA -0.191 51.908 52.037 0.103 0.000 1.264 202 A CB -0.877 18.116 19.000 -0.011 0.000 1.235 202 A HN 0.397 nan 8.150 nan 0.000 0.440 203 W N 1.842 123.125 121.300 -0.029 0.000 2.526 203 W HA 0.226 4.888 4.660 0.004 0.000 0.294 203 W C 1.024 177.531 176.519 -0.020 0.000 1.181 203 W CA 0.927 58.256 57.345 -0.026 0.000 1.373 203 W CB -0.168 29.278 29.460 -0.023 0.000 1.112 203 W HN 0.355 nan 8.180 nan 0.000 0.545 204 G N 2.508 111.281 108.800 -0.045 0.000 2.414 204 G HA2 0.156 4.116 3.960 -0.000 0.000 0.236 204 G HA3 0.156 4.116 3.960 -0.000 0.000 0.236 204 G C -0.012 174.773 174.900 -0.192 0.000 1.293 204 G CA -0.267 44.744 45.100 -0.148 0.000 0.869 204 G HN 0.061 nan 8.290 nan 0.000 0.556 205 S N 0.000 115.572 115.700 -0.213 0.000 2.498 205 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 205 S CA 0.000 58.101 58.200 -0.165 0.000 1.107 205 S CB 0.000 63.105 63.200 -0.158 0.000 0.593 205 S HN 0.000 nan 8.310 nan 0.000 0.517