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 1p3r_1_B DATA FIRST_RESID 33 DATA SEQUENCE EKTDEYLLAR FKGDGVKYKA KLIGIDDVPD ARGDKMSQDS MMKLKGMAAA DATA SEQUENCE GRSQGQHKQR IWVNISLSGI KIIDEKTGVI EHEHPVNKIS FIARDVTDNR DATA SEQUENCE AFGYVCGGEG QHQFFAIKTG QQAEPLVVDL KDLFQVIYNV KKKEEDKK 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 33 E HA 0.000 nan 4.350 nan 0.000 0.291 33 E C 0.000 176.462 176.600 -0.231 0.000 1.382 33 E CA 0.000 56.312 56.400 -0.147 0.000 0.976 33 E CB 0.000 29.659 29.700 -0.069 0.000 0.812 34 K N 1.714 122.040 120.400 -0.124 0.000 2.184 34 K HA 0.251 4.572 4.320 0.001 0.000 0.259 34 K C -0.088 176.573 176.600 0.102 0.000 1.119 34 K CA -0.101 56.189 56.287 0.005 0.000 0.991 34 K CB 0.101 32.674 32.500 0.122 0.000 1.522 34 K HN 0.439 nan 8.250 nan 0.000 0.405 35 T N -1.489 113.127 114.554 0.104 0.000 2.904 35 T HA 0.083 4.433 4.350 0.001 0.000 0.290 35 T C 0.921 175.702 174.700 0.135 0.000 1.018 35 T CA -0.836 61.323 62.100 0.098 0.000 1.075 35 T CB 1.111 70.020 68.868 0.068 0.000 0.986 35 T HN 0.267 nan 8.240 nan 0.000 0.523 36 D N 1.198 121.653 120.400 0.093 0.000 2.190 36 D HA -0.113 4.527 4.640 0.001 0.000 0.200 36 D C 1.782 178.123 176.300 0.068 0.000 0.992 36 D CA 1.364 55.414 54.000 0.083 0.000 0.854 36 D CB -0.000 40.836 40.800 0.059 0.000 0.936 36 D HN 0.717 nan 8.370 nan 0.000 0.462 37 E N -0.456 119.784 120.200 0.068 0.000 2.072 37 E HA -0.134 4.217 4.350 0.001 0.000 0.190 37 E C 1.912 178.542 176.600 0.050 0.000 0.982 37 E CA 0.496 56.925 56.400 0.049 0.000 0.803 37 E CB -0.498 29.230 29.700 0.047 0.000 0.755 37 E HN 0.493 nan 8.360 nan 0.000 0.453 38 Y N 0.971 121.249 120.300 -0.038 0.000 2.114 38 Y HA -0.176 4.375 4.550 0.001 0.000 0.284 38 Y C 1.801 177.631 175.900 -0.117 0.000 1.143 38 Y CA 1.490 59.548 58.100 -0.070 0.000 1.135 38 Y CB -0.166 38.256 38.460 -0.064 0.000 0.980 38 Y HN -0.042 nan 8.280 nan 0.000 0.499 39 L N -0.097 121.009 121.223 -0.195 0.000 2.046 39 L HA -0.258 4.083 4.340 0.001 0.000 0.208 39 L C 2.558 179.270 176.870 -0.263 0.000 1.077 39 L CA 1.238 55.879 54.840 -0.332 0.000 0.747 39 L CB -0.689 41.390 42.059 0.034 0.000 0.896 39 L HN 0.370 nan 8.230 nan 0.000 0.432 40 L N -0.350 120.818 121.223 -0.091 0.000 2.042 40 L HA -0.230 4.110 4.340 0.001 0.000 0.210 40 L C 2.805 179.615 176.870 -0.101 0.000 1.076 40 L CA 1.328 56.149 54.840 -0.033 0.000 0.749 40 L CB -0.533 41.524 42.059 -0.003 0.000 0.893 40 L HN 0.279 nan 8.230 nan 0.000 0.432 41 A N -0.392 122.321 122.820 -0.178 0.000 1.968 41 A HA -0.210 4.110 4.320 0.001 0.000 0.217 41 A C 2.375 179.791 177.584 -0.280 0.000 1.169 41 A CA 1.358 53.284 52.037 -0.185 0.000 0.638 41 A CB -0.450 18.453 19.000 -0.162 0.000 0.812 41 A HN 0.344 nan 8.150 nan 0.000 0.446 42 R N -1.448 118.744 120.500 -0.514 0.000 2.066 42 R HA -0.087 4.254 4.340 0.001 0.000 0.232 42 R C 0.935 176.942 176.300 -0.488 0.000 1.131 42 R CA 1.759 57.454 56.100 -0.675 0.000 0.955 42 R CB -0.266 29.317 30.300 -1.195 0.000 0.851 42 R HN 0.445 nan 8.270 nan 0.000 0.432 43 F N 1.270 121.132 119.950 -0.146 0.000 2.765 43 F HA 0.242 4.769 4.527 0.001 0.000 0.302 43 F C 0.803 176.559 175.800 -0.073 0.000 1.111 43 F CA -0.183 57.760 58.000 -0.096 0.000 1.359 43 F CB -0.187 38.766 39.000 -0.078 0.000 1.097 43 F HN -0.151 nan 8.300 nan 0.000 0.577 44 K N 1.231 121.661 120.400 0.051 0.000 2.295 44 K HA 0.392 4.713 4.320 0.001 0.000 0.270 44 K C 1.063 177.667 176.600 0.006 0.000 1.011 44 K CA 1.077 57.378 56.287 0.023 0.000 0.953 44 K CB 0.560 33.052 32.500 -0.013 0.000 0.956 44 K HN 0.427 nan 8.250 nan 0.000 0.477 45 G N 4.487 113.290 108.800 0.004 0.000 2.565 45 G HA2 -0.322 3.639 3.960 0.001 0.000 0.295 45 G HA3 -0.322 3.639 3.960 0.001 0.000 0.295 45 G C 0.391 175.285 174.900 -0.010 0.000 1.165 45 G CA 0.427 45.522 45.100 -0.010 0.000 0.977 45 G HN 0.754 nan 8.290 nan 0.000 0.546 46 D N 3.149 123.533 120.400 -0.027 0.000 2.363 46 D HA 0.296 4.936 4.640 0.001 0.000 0.226 46 D C 1.918 178.206 176.300 -0.021 0.000 1.020 46 D CA 1.900 55.877 54.000 -0.037 0.000 0.892 46 D CB -0.339 40.420 40.800 -0.069 0.000 0.900 46 D HN 1.336 nan 8.370 nan 0.000 0.531 47 G N 1.099 109.903 108.800 0.007 0.000 2.602 47 G HA2 -0.323 3.638 3.960 0.001 0.000 0.306 47 G HA3 -0.323 3.638 3.960 0.001 0.000 0.306 47 G C 0.347 175.255 174.900 0.014 0.000 1.301 47 G CA 0.975 46.114 45.100 0.065 0.000 0.974 47 G HN 0.444 nan 8.290 nan 0.000 0.547 48 V N -2.262 117.700 119.914 0.081 0.000 2.850 48 V HA 0.913 5.034 4.120 0.001 0.000 0.315 48 V C 0.003 176.086 176.094 -0.018 0.000 1.064 48 V CA -0.118 62.176 62.300 -0.010 0.000 0.979 48 V CB 1.815 33.661 31.823 0.039 0.000 1.039 48 V HN 1.120 nan 8.190 nan 0.000 0.452 49 K N 1.627 121.930 120.400 -0.163 0.000 2.468 49 K HA 0.610 4.931 4.320 0.001 0.000 0.252 49 K C -2.259 174.292 176.600 -0.082 0.000 0.932 49 K CA -0.653 55.596 56.287 -0.063 0.000 0.794 49 K CB 2.131 34.500 32.500 -0.218 0.000 1.241 49 K HN 0.826 nan 8.250 nan 0.000 0.428 50 Y N 1.612 122.095 120.300 0.306 0.000 2.425 50 Y HA 0.325 4.876 4.550 0.001 0.000 0.344 50 Y C -0.240 175.887 175.900 0.378 0.000 0.969 50 Y CA -0.863 57.425 58.100 0.314 0.000 1.052 50 Y CB 2.160 40.733 38.460 0.188 0.000 1.215 50 Y HN 0.425 nan 8.280 nan 0.000 0.451 51 K N 2.051 122.671 120.400 0.366 0.000 2.249 51 K HA 0.773 5.094 4.320 0.001 0.000 0.280 51 K C -0.680 175.939 176.600 0.031 0.000 1.033 51 K CA 0.042 56.296 56.287 -0.055 0.000 0.946 51 K CB 0.531 32.891 32.500 -0.233 0.000 1.005 51 K HN 0.834 nan 8.250 nan 0.000 0.469 52 A N 3.561 126.357 122.820 -0.041 0.000 2.588 52 A HA 0.584 4.904 4.320 0.001 0.000 0.309 52 A C -1.603 175.972 177.584 -0.015 0.000 1.173 52 A CA -0.860 51.190 52.037 0.023 0.000 0.631 52 A CB 1.122 20.189 19.000 0.111 0.000 1.364 52 A HN 0.616 nan 8.150 nan 0.000 0.526 53 K N -0.377 120.032 120.400 0.015 0.000 2.464 53 K HA 0.553 4.874 4.320 0.001 0.000 0.253 53 K C -1.710 174.900 176.600 0.016 0.000 0.933 53 K CA -0.721 55.572 56.287 0.009 0.000 0.801 53 K CB 2.477 34.983 32.500 0.010 0.000 1.271 53 K HN 0.483 nan 8.250 nan 0.000 0.430 54 L N 4.637 125.875 121.223 0.025 0.000 2.295 54 L HA 0.261 4.602 4.340 0.001 0.000 0.288 54 L C 0.529 177.393 176.870 -0.009 0.000 1.079 54 L CA 0.389 55.241 54.840 0.019 0.000 0.830 54 L CB 0.042 42.138 42.059 0.062 0.000 1.200 54 L HN 0.767 nan 8.230 nan 0.000 0.438 55 I N 3.899 124.446 120.570 -0.037 0.000 2.252 55 I HA 0.112 4.283 4.170 0.001 0.000 0.245 55 I C 1.271 177.359 176.117 -0.048 0.000 1.102 55 I CA 1.059 62.337 61.300 -0.037 0.000 1.385 55 I CB -0.428 37.551 38.000 -0.035 0.000 1.064 55 I HN 0.807 nan 8.210 nan 0.000 0.414 56 G N 0.266 109.015 108.800 -0.085 0.000 2.320 56 G HA2 0.410 4.370 3.960 0.001 0.000 0.297 56 G HA3 0.410 4.370 3.960 0.001 0.000 0.297 56 G C -1.569 173.183 174.900 -0.246 0.000 1.344 56 G CA -0.784 44.245 45.100 -0.118 0.000 0.851 56 G HN -0.038 nan 8.290 nan 0.000 0.567 57 I N 0.357 120.751 120.570 -0.293 0.000 2.545 57 I HA 0.572 4.743 4.170 0.001 0.000 0.292 57 I C -1.417 174.534 176.117 -0.276 0.000 1.040 57 I CA -0.646 60.347 61.300 -0.512 0.000 1.068 57 I CB 2.539 40.122 38.000 -0.694 0.000 1.251 57 I HN 0.524 nan 8.210 nan 0.000 0.424 58 D N 3.909 124.176 120.400 -0.220 0.000 2.964 58 D HA 0.262 4.902 4.640 0.001 0.000 0.234 58 D C -1.322 174.945 176.300 -0.054 0.000 1.223 58 D CA -0.408 53.538 54.000 -0.091 0.000 0.889 58 D CB 1.851 42.635 40.800 -0.028 0.000 1.609 58 D HN 0.295 nan 8.370 nan 0.000 0.523 59 D N 2.035 122.410 120.400 -0.042 0.000 2.390 59 D HA 0.274 4.914 4.640 0.001 0.000 0.249 59 D C 0.163 176.470 176.300 0.011 0.000 1.144 59 D CA 0.075 54.072 54.000 -0.004 0.000 0.880 59 D CB 1.424 42.221 40.800 -0.006 0.000 1.182 59 D HN 0.231 nan 8.370 nan 0.000 0.451 60 V N 0.431 120.375 119.914 0.051 0.000 2.864 60 V HA 0.451 4.571 4.120 0.001 0.000 0.314 60 V C -1.872 174.261 176.094 0.066 0.000 1.073 60 V CA -1.586 60.732 62.300 0.030 0.000 0.956 60 V CB 2.130 33.962 31.823 0.014 0.000 1.023 60 V HN 0.257 nan 8.190 nan 0.000 0.435 61 P HA 0.046 nan 4.420 nan 0.000 0.219 61 P C -0.078 177.257 177.300 0.058 0.000 1.150 61 P CA 1.049 64.173 63.100 0.040 0.000 0.814 61 P CB 0.405 32.100 31.700 -0.008 0.000 0.787 62 D N -1.621 118.737 120.400 -0.070 0.000 2.533 62 D HA 0.382 5.023 4.640 0.001 0.000 0.247 62 D C 0.502 176.416 176.300 -0.643 0.000 1.056 62 D CA -0.610 53.235 54.000 -0.258 0.000 1.054 62 D CB 2.051 42.726 40.800 -0.209 0.000 1.400 62 D HN -0.185 nan 8.370 nan 0.000 0.533 63 A N 0.344 122.672 122.820 -0.822 0.000 2.123 63 A HA 0.079 4.399 4.320 0.001 0.000 0.214 63 A C 0.750 178.134 177.584 -0.333 0.000 1.152 63 A CA 0.856 52.462 52.037 -0.718 0.000 0.728 63 A CB 0.163 18.892 19.000 -0.453 0.000 0.814 63 A HN 0.406 nan 8.150 nan 0.000 0.464 64 R N -2.699 117.548 120.500 -0.421 0.000 2.781 64 R HA 0.604 4.945 4.340 0.001 0.000 0.269 64 R C -0.772 175.040 176.300 -0.814 0.000 1.025 64 R CA -0.319 55.328 56.100 -0.755 0.000 0.914 64 R CB 1.697 31.701 30.300 -0.492 0.000 1.236 64 R HN 0.553 nan 8.270 nan 0.000 0.465 65 G N 0.940 108.965 108.800 -1.290 0.000 2.380 65 G HA2 -0.025 3.936 3.960 0.001 0.000 0.250 65 G HA3 -0.025 3.936 3.960 0.001 0.000 0.250 65 G C -0.812 173.869 174.900 -0.364 0.000 1.578 65 G CA -0.713 44.020 45.100 -0.612 0.000 0.974 65 G HN 0.526 nan 8.290 nan 0.000 0.680 66 D N 0.823 121.177 120.400 -0.076 0.000 2.097 66 D HA -0.049 4.592 4.640 0.001 0.000 0.197 66 D C 2.317 178.621 176.300 0.006 0.000 0.984 66 D CA 0.806 54.868 54.000 0.104 0.000 0.826 66 D CB 0.241 41.110 40.800 0.115 0.000 0.973 66 D HN 0.334 nan 8.370 nan 0.000 0.460 67 K N 0.636 121.008 120.400 -0.047 0.000 2.057 67 K HA -0.054 4.266 4.320 0.001 0.000 0.206 67 K C 2.070 178.602 176.600 -0.113 0.000 1.050 67 K CA 0.466 56.714 56.287 -0.066 0.000 0.935 67 K CB -0.443 32.020 32.500 -0.062 0.000 0.715 67 K HN 0.210 nan 8.250 nan 0.000 0.439 68 M N 0.359 119.869 119.600 -0.149 0.000 2.117 68 M HA -0.172 4.308 4.480 0.001 0.000 0.262 68 M C 1.870 178.002 176.300 -0.281 0.000 1.065 68 M CA 1.699 56.884 55.300 -0.192 0.000 1.114 68 M CB -0.009 32.468 32.600 -0.204 0.000 1.361 68 M HN -0.044 nan 8.290 nan 0.000 0.408 69 S N 0.304 115.841 115.700 -0.272 0.000 2.383 69 S HA -0.210 4.261 4.470 0.001 0.000 0.227 69 S C 1.729 176.041 174.600 -0.479 0.000 1.026 69 S CA 1.530 59.443 58.200 -0.479 0.000 0.981 69 S CB -0.388 62.821 63.200 0.015 0.000 0.818 69 S HN 0.610 nan 8.310 nan 0.000 0.472 70 Q N 0.977 120.657 119.800 -0.200 0.000 2.050 70 Q HA -0.198 4.142 4.340 0.001 0.000 0.202 70 Q C 1.213 177.114 176.000 -0.164 0.000 0.980 70 Q CA 1.624 57.350 55.803 -0.128 0.000 0.840 70 Q CB -0.180 28.525 28.738 -0.055 0.000 0.898 70 Q HN 0.361 nan 8.270 nan 0.000 0.424 71 D N -0.073 120.222 120.400 -0.175 0.000 2.104 71 D HA -0.126 4.514 4.640 0.001 0.000 0.194 71 D C 2.057 178.246 176.300 -0.184 0.000 0.994 71 D CA 1.470 55.380 54.000 -0.150 0.000 0.830 71 D CB -0.261 40.458 40.800 -0.135 0.000 0.959 71 D HN 0.158 nan 8.370 nan 0.000 0.452 72 S N 0.197 115.711 115.700 -0.309 0.000 2.356 72 S HA -0.167 4.303 4.470 0.001 0.000 0.223 72 S C 1.825 176.302 174.600 -0.206 0.000 1.032 72 S CA 1.080 59.090 58.200 -0.316 0.000 1.005 72 S CB -0.188 62.657 63.200 -0.591 0.000 0.867 72 S HN 0.173 nan 8.310 nan 0.000 0.449 73 M N 1.536 120.982 119.600 -0.257 0.000 2.080 73 M HA -0.027 4.453 4.480 0.001 0.000 0.260 73 M C 1.804 178.096 176.300 -0.014 0.000 1.068 73 M CA 1.624 56.921 55.300 -0.005 0.000 1.109 73 M CB -0.561 32.071 32.600 0.053 0.000 1.342 73 M HN 0.154 nan 8.290 nan 0.000 0.405 74 M N -0.362 119.208 119.600 -0.050 0.000 2.117 74 M HA -0.178 4.302 4.480 0.001 0.000 0.262 74 M C 2.210 178.489 176.300 -0.035 0.000 1.065 74 M CA 1.728 57.007 55.300 -0.035 0.000 1.114 74 M CB -1.404 31.172 32.600 -0.041 0.000 1.361 74 M HN 0.410 nan 8.290 nan 0.000 0.408 75 K N 0.752 121.121 120.400 -0.050 0.000 2.057 75 K HA -0.097 4.223 4.320 0.001 0.000 0.206 75 K C 1.991 178.571 176.600 -0.033 0.000 1.050 75 K CA 1.009 57.270 56.287 -0.044 0.000 0.935 75 K CB -0.054 32.413 32.500 -0.056 0.000 0.715 75 K HN 0.250 nan 8.250 nan 0.000 0.439 76 L N 0.870 122.078 121.223 -0.025 0.000 2.083 76 L HA -0.158 4.183 4.340 0.001 0.000 0.209 76 L C 2.433 179.293 176.870 -0.016 0.000 1.083 76 L CA 1.324 56.154 54.840 -0.016 0.000 0.752 76 L CB -0.269 41.794 42.059 0.007 0.000 0.899 76 L HN 0.159 nan 8.230 nan 0.000 0.433 77 K N -0.081 120.314 120.400 -0.009 0.000 2.097 77 K HA -0.079 4.242 4.320 0.001 0.000 0.205 77 K C 2.161 178.748 176.600 -0.020 0.000 1.050 77 K CA 1.103 57.383 56.287 -0.011 0.000 0.938 77 K CB -0.363 32.136 32.500 -0.002 0.000 0.718 77 K HN 0.378 nan 8.250 nan 0.000 0.442 78 G N 1.359 110.146 108.800 -0.022 0.000 2.421 78 G HA2 -0.257 3.704 3.960 0.001 0.000 0.216 78 G HA3 -0.257 3.704 3.960 0.001 0.000 0.216 78 G C 1.488 176.371 174.900 -0.028 0.000 1.171 78 G CA 0.762 45.847 45.100 -0.024 0.000 0.775 78 G HN 0.133 nan 8.290 nan 0.000 0.543 79 M N 0.796 120.379 119.600 -0.028 0.000 2.132 79 M HA 0.045 4.526 4.480 0.001 0.000 0.263 79 M C 3.043 179.322 176.300 -0.034 0.000 1.065 79 M CA 1.347 56.629 55.300 -0.030 0.000 1.122 79 M CB -0.232 32.350 32.600 -0.030 0.000 1.365 79 M HN 0.291 nan 8.290 nan 0.000 0.411 80 A N 0.459 123.257 122.820 -0.036 0.000 1.972 80 A HA -0.025 4.295 4.320 0.001 0.000 0.219 80 A C 2.367 179.914 177.584 -0.063 0.000 1.169 80 A CA 1.853 53.862 52.037 -0.047 0.000 0.635 80 A CB -0.811 18.164 19.000 -0.042 0.000 0.810 80 A HN 0.499 nan 8.150 nan 0.000 0.446 81 A N -0.221 122.568 122.820 -0.052 0.000 1.929 81 A HA 0.249 4.570 4.320 0.001 0.000 0.216 81 A C 2.468 180.020 177.584 -0.053 0.000 1.176 81 A CA 1.737 53.741 52.037 -0.056 0.000 0.628 81 A CB -0.901 18.075 19.000 -0.039 0.000 0.816 81 A HN 0.997 nan 8.150 nan 0.000 0.444 82 A N -0.371 122.424 122.820 -0.042 0.000 1.933 82 A HA 0.115 4.435 4.320 0.001 0.000 0.218 82 A C 2.351 179.912 177.584 -0.039 0.000 1.175 82 A CA 1.911 53.928 52.037 -0.034 0.000 0.628 82 A CB -1.253 17.731 19.000 -0.027 0.000 0.814 82 A HN 0.674 nan 8.150 nan 0.000 0.444 83 G N -0.888 107.884 108.800 -0.047 0.000 2.402 83 G HA2 -0.208 3.753 3.960 0.001 0.000 0.216 83 G HA3 -0.208 3.753 3.960 0.001 0.000 0.216 83 G C 1.719 176.573 174.900 -0.077 0.000 1.162 83 G CA 0.883 45.954 45.100 -0.049 0.000 0.777 83 G HN 0.529 nan 8.290 nan 0.000 0.539 84 R N 0.780 121.201 120.500 -0.131 0.000 2.120 84 R HA -0.094 4.246 4.340 0.001 0.000 0.234 84 R C 2.784 179.016 176.300 -0.115 0.000 1.123 84 R CA 1.579 57.546 56.100 -0.221 0.000 0.975 84 R CB -0.175 29.966 30.300 -0.264 0.000 0.866 84 R HN 0.478 nan 8.270 nan 0.000 0.446 85 S N -0.520 115.140 115.700 -0.066 0.000 2.515 85 S HA -0.040 4.430 4.470 0.001 0.000 0.231 85 S C 1.101 175.693 174.600 -0.014 0.000 0.987 85 S CA 0.502 58.683 58.200 -0.032 0.000 0.936 85 S CB 0.336 63.520 63.200 -0.026 0.000 0.766 85 S HN 0.266 nan 8.310 nan 0.000 0.528 86 Q N 0.249 120.041 119.800 -0.014 0.000 2.175 86 Q HA 0.336 4.677 4.340 0.001 0.000 0.225 86 Q C 1.107 177.123 176.000 0.027 0.000 0.837 86 Q CA 0.429 56.235 55.803 0.005 0.000 1.032 86 Q CB 0.384 29.123 28.738 0.001 0.000 1.137 86 Q HN 0.707 nan 8.270 nan 0.000 0.483 87 G N 1.133 109.961 108.800 0.046 0.000 2.162 87 G HA2 -0.228 3.732 3.960 0.001 0.000 0.260 87 G HA3 -0.228 3.732 3.960 0.001 0.000 0.260 87 G C 0.116 175.134 174.900 0.197 0.000 0.976 87 G CA 0.002 45.178 45.100 0.127 0.000 0.655 87 G HN 0.239 nan 8.290 nan 0.000 0.533 88 Q N 0.537 120.394 119.800 0.095 0.000 2.278 88 Q HA 0.599 4.939 4.340 0.001 0.000 0.257 88 Q C -0.276 175.749 176.000 0.041 0.000 0.928 88 Q CA -0.169 55.699 55.803 0.109 0.000 0.932 88 Q CB 1.256 30.013 28.738 0.031 0.000 1.221 88 Q HN 0.621 nan 8.270 nan 0.000 0.434 89 H N -0.053 119.015 119.070 -0.004 0.000 2.616 89 H HA 0.362 4.918 4.556 0.001 0.000 0.353 89 H C -0.287 175.038 175.328 -0.005 0.000 1.170 89 H CA -0.688 55.356 56.048 -0.005 0.000 1.212 89 H CB 1.103 30.861 29.762 -0.007 0.000 1.653 89 H HN 0.247 nan 8.280 nan 0.000 0.537 90 K N 0.931 121.377 120.400 0.077 0.000 2.319 90 K HA 0.029 4.349 4.320 0.001 0.000 0.265 90 K C 0.146 176.779 176.600 0.054 0.000 1.000 90 K CA -0.301 56.012 56.287 0.043 0.000 0.943 90 K CB 0.621 33.132 32.500 0.019 0.000 0.950 90 K HN 0.521 nan 8.250 nan 0.000 0.485 91 Q N 2.899 122.723 119.800 0.040 0.000 2.297 91 Q HA -0.014 4.327 4.340 0.001 0.000 0.267 91 Q C -0.642 175.368 176.000 0.016 0.000 1.006 91 Q CA -0.163 55.661 55.803 0.035 0.000 0.896 91 Q CB 0.642 29.408 28.738 0.046 0.000 1.186 91 Q HN 0.338 nan 8.270 nan 0.000 0.392 92 R N 4.894 125.388 120.500 -0.010 0.000 2.389 92 R HA 0.339 4.680 4.340 0.001 0.000 0.295 92 R C 0.142 176.395 176.300 -0.078 0.000 1.075 92 R CA 0.106 56.169 56.100 -0.063 0.000 1.005 92 R CB 0.084 30.325 30.300 -0.097 0.000 0.987 92 R HN 0.654 nan 8.270 nan 0.000 0.452 93 I N -1.805 118.703 120.570 -0.104 0.000 3.354 93 I HA 0.589 4.760 4.170 0.001 0.000 0.316 93 I C -1.341 174.701 176.117 -0.126 0.000 1.182 93 I CA -1.486 59.783 61.300 -0.051 0.000 0.942 93 I CB 1.964 40.011 38.000 0.078 0.000 1.299 93 I HN 0.406 nan 8.210 nan 0.000 0.473 94 W N 1.375 122.728 121.300 0.089 0.000 2.702 94 W HA 0.687 5.347 4.660 0.001 0.000 0.331 94 W C -1.117 175.472 176.519 0.117 0.000 1.049 94 W CA -0.943 56.460 57.345 0.097 0.000 1.230 94 W CB 2.175 31.675 29.460 0.067 0.000 1.408 94 W HN 0.126 nan 8.180 nan 0.000 0.492 95 V N 4.353 124.524 119.914 0.428 0.000 2.328 95 V HA 0.209 4.329 4.120 0.001 0.000 0.278 95 V C -0.119 176.158 176.094 0.305 0.000 1.021 95 V CA -0.891 61.599 62.300 0.317 0.000 0.838 95 V CB 0.747 32.755 31.823 0.307 0.000 0.999 95 V HN 0.485 nan 8.190 nan 0.000 0.447 96 N N 5.556 124.372 118.700 0.193 0.000 2.419 96 N HA 0.514 5.254 4.740 0.001 0.000 0.277 96 N C -1.123 174.431 175.510 0.073 0.000 1.006 96 N CA -0.347 52.775 53.050 0.120 0.000 0.923 96 N CB 1.447 39.965 38.487 0.053 0.000 1.140 96 N HN 0.561 nan 8.380 nan 0.000 0.488 97 I N 2.257 122.879 120.570 0.087 0.000 2.406 97 I HA 0.276 4.446 4.170 0.001 0.000 0.290 97 I C 0.182 176.312 176.117 0.021 0.000 0.999 97 I CA -0.328 60.970 61.300 -0.003 0.000 1.124 97 I CB 1.657 39.653 38.000 -0.007 0.000 1.289 97 I HN 0.546 nan 8.210 nan 0.000 0.441 98 S N 5.160 120.816 115.700 -0.073 0.000 2.757 98 S HA 0.467 4.938 4.470 0.001 0.000 0.285 98 S C 0.373 174.929 174.600 -0.073 0.000 1.196 98 S CA -0.924 57.281 58.200 0.007 0.000 0.856 98 S CB 0.939 64.163 63.200 0.041 0.000 1.212 98 S HN 0.494 nan 8.310 nan 0.000 0.516 99 L N 1.349 122.581 121.223 0.015 0.000 2.265 99 L HA -0.017 4.323 4.340 0.001 0.000 0.215 99 L C 2.215 179.085 176.870 -0.001 0.000 1.117 99 L CA 1.237 56.082 54.840 0.008 0.000 0.782 99 L CB -0.801 41.286 42.059 0.046 0.000 0.914 99 L HN 0.737 nan 8.230 nan 0.000 0.441 100 S N -0.646 115.051 115.700 -0.005 0.000 2.522 100 S HA 0.227 4.698 4.470 0.001 0.000 0.227 100 S C 1.177 175.774 174.600 -0.006 0.000 0.986 100 S CA 0.512 58.711 58.200 -0.001 0.000 0.929 100 S CB 0.249 63.447 63.200 -0.004 0.000 0.769 100 S HN 0.679 nan 8.310 nan 0.000 0.529 101 G N 1.344 110.123 108.800 -0.035 0.000 2.501 101 G HA2 -0.126 3.835 3.960 0.001 0.000 0.213 101 G HA3 -0.126 3.835 3.960 0.001 0.000 0.213 101 G C -0.900 173.950 174.900 -0.083 0.000 1.158 101 G CA -0.605 44.469 45.100 -0.043 0.000 1.079 101 G HN 0.300 nan 8.290 nan 0.000 0.586 102 I N 1.277 121.804 120.570 -0.071 0.000 2.441 102 I HA 0.504 4.675 4.170 0.001 0.000 0.295 102 I C 0.012 176.096 176.117 -0.056 0.000 0.994 102 I CA -0.635 60.615 61.300 -0.083 0.000 1.144 102 I CB 1.949 39.848 38.000 -0.168 0.000 1.314 102 I HN 0.326 nan 8.210 nan 0.000 0.445 103 K N 6.349 126.737 120.400 -0.019 0.000 2.345 103 K HA 0.575 4.896 4.320 0.001 0.000 0.255 103 K C -1.162 175.472 176.600 0.058 0.000 0.934 103 K CA -0.769 55.512 56.287 -0.011 0.000 0.801 103 K CB 2.444 34.946 32.500 0.003 0.000 1.137 103 K HN 0.370 nan 8.250 nan 0.000 0.424 104 I N 5.301 125.913 120.570 0.070 0.000 2.312 104 I HA 0.357 4.527 4.170 0.001 0.000 0.290 104 I C -0.077 176.131 176.117 0.152 0.000 1.008 104 I CA -0.495 60.901 61.300 0.161 0.000 1.226 104 I CB 0.643 38.794 38.000 0.252 0.000 1.371 104 I HN 0.503 nan 8.210 nan 0.000 0.468 105 I N 4.357 125.042 120.570 0.193 0.000 2.474 105 I HA 0.245 4.416 4.170 0.001 0.000 0.294 105 I C 0.045 176.285 176.117 0.205 0.000 1.005 105 I CA -0.846 60.568 61.300 0.190 0.000 1.113 105 I CB 2.219 40.355 38.000 0.227 0.000 1.289 105 I HN 0.448 nan 8.210 nan 0.000 0.436 106 D N 4.191 124.678 120.400 0.144 0.000 2.417 106 D HA -0.040 4.600 4.640 0.001 0.000 0.250 106 D C 1.118 177.505 176.300 0.146 0.000 1.166 106 D CA 0.269 54.334 54.000 0.108 0.000 0.881 106 D CB 1.072 41.915 40.800 0.072 0.000 1.164 106 D HN 0.636 nan 8.370 nan 0.000 0.467 107 E N 3.102 123.336 120.200 0.057 0.000 2.150 107 E HA -0.215 4.135 4.350 0.001 0.000 0.193 107 E C 1.295 177.953 176.600 0.095 0.000 0.985 107 E CA 0.659 57.074 56.400 0.026 0.000 0.814 107 E CB 0.274 29.817 29.700 -0.261 0.000 0.752 107 E HN 0.294 nan 8.360 nan 0.000 0.466 108 K N 0.028 120.459 120.400 0.051 0.000 2.031 108 K HA -0.067 4.253 4.320 0.001 0.000 0.205 108 K C 2.274 178.913 176.600 0.064 0.000 1.049 108 K CA 1.853 58.170 56.287 0.049 0.000 0.939 108 K CB -0.296 32.219 32.500 0.024 0.000 0.717 108 K HN 0.314 nan 8.250 nan 0.000 0.438 109 T N -4.027 110.566 114.554 0.064 0.000 3.040 109 T HA 0.166 4.516 4.350 0.001 0.000 0.252 109 T C 1.357 176.098 174.700 0.068 0.000 1.064 109 T CA 0.970 63.104 62.100 0.056 0.000 1.110 109 T CB 0.335 69.227 68.868 0.039 0.000 0.921 109 T HN 0.301 nan 8.240 nan 0.000 0.480 110 G N 0.929 109.788 108.800 0.099 0.000 2.176 110 G HA2 -0.218 3.742 3.960 0.001 0.000 0.253 110 G HA3 -0.218 3.742 3.960 0.001 0.000 0.253 110 G C 0.077 175.016 174.900 0.065 0.000 0.979 110 G CA -0.055 45.104 45.100 0.098 0.000 0.641 110 G HN 0.712 nan 8.290 nan 0.000 0.530 111 V N 1.780 121.726 119.914 0.054 0.000 2.637 111 V HA 0.301 4.421 4.120 0.001 0.000 0.296 111 V C 1.289 177.399 176.094 0.026 0.000 1.046 111 V CA -0.005 62.311 62.300 0.027 0.000 1.066 111 V CB 1.279 33.111 31.823 0.015 0.000 0.968 111 V HN 0.312 nan 8.190 nan 0.000 0.483 112 I N 5.199 125.772 120.570 0.004 0.000 2.347 112 I HA 0.127 4.297 4.170 0.001 0.000 0.294 112 I C 1.335 177.418 176.117 -0.056 0.000 1.090 112 I CA -0.055 61.241 61.300 -0.007 0.000 1.314 112 I CB 0.606 38.596 38.000 -0.017 0.000 1.423 112 I HN 0.695 nan 8.210 nan 0.000 0.503 113 E N 5.072 125.231 120.200 -0.068 0.000 2.076 113 E HA 0.011 4.361 4.350 0.001 0.000 0.190 113 E C 0.256 176.533 176.600 -0.539 0.000 0.979 113 E CA 1.244 57.501 56.400 -0.238 0.000 0.807 113 E CB 0.216 29.847 29.700 -0.115 0.000 0.761 113 E HN 0.572 nan 8.360 nan 0.000 0.454 114 H N -0.885 118.154 119.070 -0.052 0.000 2.996 114 H HA 0.432 4.988 4.556 0.001 0.000 0.368 114 H C -0.872 174.262 175.328 -0.323 0.000 1.185 114 H CA -0.490 55.440 56.048 -0.196 0.000 1.160 114 H CB 2.119 31.712 29.762 -0.283 0.000 1.820 114 H HN -0.038 nan 8.280 nan 0.000 0.547 115 E N 1.838 121.869 120.200 -0.281 0.000 2.265 115 E HA 0.275 4.625 4.350 0.001 0.000 0.262 115 E C -1.544 174.915 176.600 -0.235 0.000 0.889 115 E CA -0.578 55.686 56.400 -0.227 0.000 0.789 115 E CB 1.202 30.854 29.700 -0.081 0.000 1.221 115 E HN 0.671 nan 8.360 nan 0.000 0.414 116 H N 4.533 123.599 119.070 -0.007 0.000 2.685 116 H HA 0.324 4.880 4.556 0.001 0.000 0.307 116 H C -2.332 172.993 175.328 -0.005 0.000 1.017 116 H CA -2.306 53.736 56.048 -0.011 0.000 1.237 116 H CB 1.361 31.102 29.762 -0.036 0.000 1.409 116 H HN 0.322 nan 8.280 nan 0.000 0.488 117 P HA -0.104 nan 4.420 nan 0.000 0.269 117 P C 1.033 178.389 177.300 0.093 0.000 1.209 117 P CA -0.026 63.122 63.100 0.081 0.000 0.776 117 P CB 1.181 32.922 31.700 0.067 0.000 0.876 118 V N 2.633 122.602 119.914 0.093 0.000 2.380 118 V HA -0.297 3.824 4.120 0.001 0.000 0.251 118 V C 1.707 177.834 176.094 0.055 0.000 1.063 118 V CA 2.633 65.030 62.300 0.161 0.000 1.055 118 V CB -1.536 30.398 31.823 0.186 0.000 0.657 118 V HN 0.706 nan 8.190 nan 0.000 0.455 119 N N -0.471 118.243 118.700 0.022 0.000 2.571 119 N HA -0.088 4.653 4.740 0.001 0.000 0.189 119 N C 1.302 176.813 175.510 0.001 0.000 1.154 119 N CA 0.571 53.609 53.050 -0.019 0.000 0.907 119 N CB -0.051 38.436 38.487 0.000 0.000 0.977 119 N HN 0.257 nan 8.380 nan 0.000 0.449 120 K N 0.108 120.531 120.400 0.038 0.000 2.374 120 K HA 0.282 4.602 4.320 0.001 0.000 0.202 120 K C -0.139 176.508 176.600 0.078 0.000 1.040 120 K CA -0.113 56.210 56.287 0.060 0.000 1.085 120 K CB 0.841 33.389 32.500 0.081 0.000 0.873 120 K HN 0.307 nan 8.250 nan 0.000 0.539 121 I N 2.297 122.917 120.570 0.083 0.000 2.297 121 I HA 0.002 4.173 4.170 0.001 0.000 0.291 121 I C 1.207 177.384 176.117 0.101 0.000 1.033 121 I CA -0.090 61.303 61.300 0.156 0.000 1.253 121 I CB 1.352 39.514 38.000 0.270 0.000 1.396 121 I HN -0.033 nan 8.210 nan 0.000 0.476 122 S N 5.782 121.580 115.700 0.163 0.000 2.503 122 S HA 0.209 4.679 4.470 0.001 0.000 0.215 122 S C 0.056 174.827 174.600 0.286 0.000 1.003 122 S CA -0.068 58.217 58.200 0.142 0.000 0.910 122 S CB 0.238 63.510 63.200 0.120 0.000 0.790 122 S HN 0.480 nan 8.310 nan 0.000 0.514 123 F N 1.008 121.050 119.950 0.154 0.000 2.622 123 F HA 0.548 5.075 4.527 0.001 0.000 0.318 123 F C -2.056 173.904 175.800 0.268 0.000 1.135 123 F CA -1.441 56.665 58.000 0.177 0.000 1.015 123 F CB 1.332 40.412 39.000 0.133 0.000 1.275 123 F HN -0.094 nan 8.300 nan 0.000 0.457 124 I N 5.024 125.416 120.570 -0.297 0.000 2.330 124 I HA 0.538 4.709 4.170 0.001 0.000 0.289 124 I C -0.208 175.653 176.117 -0.427 0.000 1.001 124 I CA -0.585 60.632 61.300 -0.139 0.000 1.193 124 I CB 0.977 38.926 38.000 -0.085 0.000 1.345 124 I HN 0.717 nan 8.210 nan 0.000 0.461 125 A N 7.082 129.901 122.820 -0.002 0.000 2.273 125 A HA 0.639 4.959 4.320 0.001 0.000 0.315 125 A C 0.091 177.806 177.584 0.219 0.000 1.256 125 A CA -0.685 51.421 52.037 0.116 0.000 0.851 125 A CB 0.608 19.920 19.000 0.520 0.000 1.172 125 A HN 0.707 nan 8.150 nan 0.000 0.508 126 R N 1.502 122.074 120.500 0.120 0.000 2.490 126 R HA 0.295 4.635 4.340 0.001 0.000 0.280 126 R C -0.814 175.581 176.300 0.158 0.000 1.077 126 R CA -0.046 56.132 56.100 0.130 0.000 1.065 126 R CB 0.601 30.932 30.300 0.053 0.000 1.003 126 R HN 0.658 nan 8.270 nan 0.000 0.470 127 D N 3.898 124.395 120.400 0.161 0.000 2.454 127 D HA 0.035 4.675 4.640 0.001 0.000 0.225 127 D C 1.030 177.384 176.300 0.089 0.000 1.081 127 D CA -0.415 53.665 54.000 0.132 0.000 0.864 127 D CB 1.289 42.174 40.800 0.142 0.000 1.040 127 D HN 0.368 nan 8.370 nan 0.000 0.517 128 V N 2.264 122.221 119.914 0.070 0.000 2.867 128 V HA -0.140 3.981 4.120 0.001 0.000 0.260 128 V C 1.614 177.733 176.094 0.041 0.000 1.099 128 V CA 2.189 64.519 62.300 0.050 0.000 1.122 128 V CB -1.305 30.543 31.823 0.042 0.000 0.708 128 V HN 0.638 nan 8.190 nan 0.000 0.490 129 T N -3.637 110.943 114.554 0.044 0.000 3.081 129 T HA 0.158 4.508 4.350 0.001 0.000 0.250 129 T C 0.395 175.117 174.700 0.037 0.000 1.100 129 T CA 0.551 62.672 62.100 0.034 0.000 1.038 129 T CB -0.105 68.780 68.868 0.028 0.000 0.962 129 T HN 0.571 nan 8.240 nan 0.000 0.516 130 D N 0.117 120.547 120.400 0.049 0.000 2.890 130 D HA 0.320 4.960 4.640 0.001 0.000 0.233 130 D C -0.275 176.059 176.300 0.058 0.000 1.306 130 D CA -0.582 53.448 54.000 0.051 0.000 0.929 130 D CB 1.372 42.206 40.800 0.057 0.000 1.512 130 D HN 0.031 nan 8.370 nan 0.000 0.568 131 N N 1.379 120.106 118.700 0.046 0.000 2.515 131 N HA 0.038 4.779 4.740 0.001 0.000 0.185 131 N C 0.569 176.110 175.510 0.052 0.000 1.109 131 N CA 0.515 53.591 53.050 0.042 0.000 0.903 131 N CB 0.463 38.969 38.487 0.031 0.000 0.969 131 N HN 0.121 nan 8.380 nan 0.000 0.450 132 R N 0.121 120.659 120.500 0.064 0.000 2.748 132 R HA 0.474 4.814 4.340 0.001 0.000 0.395 132 R C -1.049 175.315 176.300 0.107 0.000 1.128 132 R CA -0.202 55.944 56.100 0.077 0.000 1.042 132 R CB 1.170 31.505 30.300 0.059 0.000 1.392 132 R HN -0.020 nan 8.270 nan 0.000 0.582 133 A N 1.014 123.919 122.820 0.141 0.000 2.594 133 A HA 0.784 5.104 4.320 0.001 0.000 0.295 133 A C -1.266 176.483 177.584 0.275 0.000 1.071 133 A CA -0.771 51.363 52.037 0.162 0.000 0.685 133 A CB 1.373 20.428 19.000 0.092 0.000 1.285 133 A HN 0.300 nan 8.150 nan 0.000 0.405 134 F N -0.948 119.030 119.950 0.047 0.000 2.858 134 F HA 0.840 5.367 4.527 0.001 0.000 0.319 134 F C -0.214 175.619 175.800 0.055 0.000 1.166 134 F CA -0.105 57.931 58.000 0.061 0.000 0.899 134 F CB 0.689 39.699 39.000 0.016 0.000 1.332 134 F HN 1.402 nan 8.300 nan 0.000 0.461 135 G N -0.038 108.671 108.800 -0.151 0.000 2.682 135 G HA2 0.651 4.612 3.960 0.001 0.000 0.290 135 G HA3 0.651 4.612 3.960 0.001 0.000 0.290 135 G C -2.525 172.295 174.900 -0.132 0.000 1.425 135 G CA -0.524 44.236 45.100 -0.567 0.000 0.807 135 G HN 1.590 nan 8.290 nan 0.000 0.482 136 Y N -2.184 117.822 120.300 -0.489 0.000 2.581 136 Y HA 0.733 5.283 4.550 0.001 0.000 0.337 136 Y C -1.110 174.783 175.900 -0.011 0.000 1.108 136 Y CA -1.548 56.511 58.100 -0.067 0.000 1.033 136 Y CB 1.281 39.753 38.460 0.020 0.000 1.318 136 Y HN 0.467 nan 8.280 nan 0.000 0.459 137 V N 2.721 122.843 119.914 0.346 0.000 2.472 137 V HA 0.699 4.820 4.120 0.001 0.000 0.290 137 V C 0.144 176.400 176.094 0.270 0.000 1.037 137 V CA -0.474 62.000 62.300 0.291 0.000 0.908 137 V CB 0.873 32.891 31.823 0.324 0.000 0.985 137 V HN 1.201 nan 8.190 nan 0.000 0.454 138 C N 1.648 121.052 119.300 0.173 0.000 3.241 138 C HA 1.073 5.534 4.460 0.001 0.000 0.312 138 C C 0.120 175.174 174.990 0.107 0.000 1.350 138 C CA -0.221 58.852 59.018 0.092 0.000 1.415 138 C CB 1.037 28.670 27.740 -0.178 0.000 1.770 138 C HN 2.006 nan 8.230 nan 0.000 0.466 139 G N 0.029 108.880 108.800 0.085 0.000 2.423 139 G HA2 0.510 4.470 3.960 0.001 0.000 0.684 139 G HA3 0.510 4.470 3.960 0.001 0.000 0.684 139 G C -0.237 174.685 174.900 0.038 0.000 1.309 139 G CA 0.040 45.178 45.100 0.064 0.000 0.950 139 G HN 2.184 nan 8.290 nan 0.000 0.587 140 G N -1.091 107.689 108.800 -0.033 0.000 2.563 140 G HA2 0.547 4.508 3.960 0.001 0.000 0.283 140 G HA3 0.547 4.508 3.960 0.001 0.000 0.283 140 G C 0.083 174.850 174.900 -0.222 0.000 1.309 140 G CA -0.024 45.044 45.100 -0.054 0.000 1.022 140 G HN 0.722 nan 8.290 nan 0.000 0.501 141 E N -0.625 119.493 120.200 -0.136 0.000 2.398 141 E HA 0.314 4.665 4.350 0.001 0.000 0.263 141 E C 1.288 177.734 176.600 -0.258 0.000 1.046 141 E CA 1.127 57.417 56.400 -0.182 0.000 0.908 141 E CB 0.734 30.436 29.700 0.002 0.000 0.963 141 E HN 0.916 nan 8.360 nan 0.000 0.431 142 G N 3.413 112.039 108.800 -0.291 0.000 2.184 142 G HA2 -0.349 3.611 3.960 0.001 0.000 0.264 142 G HA3 -0.349 3.611 3.960 0.001 0.000 0.264 142 G C 0.446 175.229 174.900 -0.195 0.000 0.975 142 G CA 0.914 45.919 45.100 -0.158 0.000 0.642 142 G HN 0.521 nan 8.290 nan 0.000 0.536 143 Q N 0.409 119.988 119.800 -0.368 0.000 2.903 143 Q HA 0.295 4.635 4.340 0.001 0.000 0.342 143 Q C -0.366 175.506 176.000 -0.213 0.000 0.808 143 Q CA -0.625 55.055 55.803 -0.205 0.000 1.004 143 Q CB 0.167 28.839 28.738 -0.110 0.000 1.470 143 Q HN 0.557 nan 8.270 nan 0.000 0.387 144 H N 0.996 120.088 119.070 0.036 0.000 2.548 144 H HA 0.391 4.947 4.556 0.001 0.000 0.331 144 H C -0.562 174.798 175.328 0.054 0.000 1.093 144 H CA -0.001 56.076 56.048 0.049 0.000 1.367 144 H CB 1.223 31.009 29.762 0.039 0.000 1.455 144 H HN 0.494 nan 8.280 nan 0.000 0.519 145 Q N 1.857 121.779 119.800 0.204 0.000 2.347 145 Q HA 0.255 4.595 4.340 0.001 0.000 0.271 145 Q C -1.207 174.883 176.000 0.150 0.000 1.064 145 Q CA -0.798 55.077 55.803 0.120 0.000 0.800 145 Q CB 2.857 31.649 28.738 0.090 0.000 1.304 145 Q HN 0.436 nan 8.270 nan 0.000 0.438 146 F N 2.438 122.318 119.950 -0.116 0.000 2.415 146 F HA 0.493 5.021 4.527 0.001 0.000 0.348 146 F C -1.368 174.229 175.800 -0.338 0.000 1.119 146 F CA -0.652 57.269 58.000 -0.132 0.000 1.069 146 F CB 0.496 39.434 39.000 -0.103 0.000 1.124 146 F HN 0.400 nan 8.300 nan 0.000 0.472 147 F N 5.106 124.409 119.950 -1.078 0.000 2.388 147 F HA 0.610 5.138 4.527 0.001 0.000 0.358 147 F C 0.242 175.368 175.800 -1.123 0.000 1.122 147 F CA -0.740 56.678 58.000 -0.970 0.000 1.056 147 F CB 1.247 39.560 39.000 -1.145 0.000 1.155 147 F HN 0.593 nan 8.300 nan 0.000 0.461 148 A N 5.622 128.118 122.820 -0.541 0.000 2.276 148 A HA 0.783 5.103 4.320 0.001 0.000 0.316 148 A C -0.735 176.679 177.584 -0.284 0.000 1.229 148 A CA -0.519 51.294 52.037 -0.374 0.000 0.851 148 A CB 0.273 19.253 19.000 -0.033 0.000 1.165 148 A HN 0.553 nan 8.150 nan 0.000 0.513 149 I N 1.798 122.136 120.570 -0.387 0.000 2.474 149 I HA 0.410 4.580 4.170 0.001 0.000 0.294 149 I C -0.158 175.891 176.117 -0.114 0.000 1.005 149 I CA -0.768 60.369 61.300 -0.271 0.000 1.113 149 I CB 1.878 39.609 38.000 -0.448 0.000 1.289 149 I HN 0.690 nan 8.210 nan 0.000 0.436 150 K N 4.793 125.184 120.400 -0.016 0.000 2.389 150 K HA 0.373 4.694 4.320 0.001 0.000 0.261 150 K C -0.217 176.425 176.600 0.071 0.000 1.014 150 K CA -0.336 55.973 56.287 0.036 0.000 0.920 150 K CB 0.669 33.181 32.500 0.021 0.000 1.149 150 K HN 0.773 nan 8.250 nan 0.000 0.444 151 T N 0.798 115.421 114.554 0.115 0.000 2.913 151 T HA 0.279 4.629 4.350 0.001 0.000 0.297 151 T C 1.348 176.098 174.700 0.082 0.000 1.029 151 T CA -0.374 61.798 62.100 0.120 0.000 1.104 151 T CB 1.636 70.584 68.868 0.133 0.000 0.964 151 T HN 0.553 nan 8.240 nan 0.000 0.532 152 G N 1.297 110.144 108.800 0.078 0.000 2.408 152 G HA2 -0.010 3.951 3.960 0.001 0.000 0.217 152 G HA3 -0.010 3.951 3.960 0.001 0.000 0.217 152 G C 0.821 175.760 174.900 0.065 0.000 1.150 152 G CA 0.536 45.668 45.100 0.054 0.000 0.776 152 G HN 0.670 nan 8.290 nan 0.000 0.542 153 Q N -0.669 119.185 119.800 0.091 0.000 3.067 153 Q HA 0.337 4.677 4.340 0.001 0.000 0.200 153 Q C -0.043 175.998 176.000 0.069 0.000 1.068 153 Q CA -0.665 55.188 55.803 0.083 0.000 0.800 153 Q CB -0.277 28.528 28.738 0.112 0.000 2.832 153 Q HN 0.121 nan 8.270 nan 0.000 0.405 154 Q N 0.093 119.928 119.800 0.057 0.000 2.364 154 Q HA 0.262 4.602 4.340 0.001 0.000 0.267 154 Q C 0.492 176.489 176.000 -0.005 0.000 0.999 154 Q CA 0.224 56.045 55.803 0.030 0.000 0.886 154 Q CB 0.969 29.720 28.738 0.022 0.000 1.243 154 Q HN 0.743 nan 8.270 nan 0.000 0.415 155 A N 2.446 125.259 122.820 -0.011 0.000 2.021 155 A HA -0.154 4.166 4.320 0.001 0.000 0.216 155 A C 1.855 179.307 177.584 -0.219 0.000 1.163 155 A CA 1.267 53.259 52.037 -0.076 0.000 0.676 155 A CB -0.156 18.885 19.000 0.068 0.000 0.818 155 A HN 0.816 nan 8.150 nan 0.000 0.453 156 E N 1.048 121.170 120.200 -0.129 0.000 2.065 156 E HA -0.194 4.156 4.350 0.001 0.000 0.201 156 E C -0.510 175.985 176.600 -0.175 0.000 1.016 156 E CA 2.373 58.691 56.400 -0.137 0.000 0.818 156 E CB -0.938 28.724 29.700 -0.064 0.000 0.749 156 E HN 0.479 nan 8.360 nan 0.000 0.453 157 P HA -0.154 nan 4.420 nan 0.000 0.218 157 P C 1.327 178.485 177.300 -0.238 0.000 1.148 157 P CA 1.124 64.168 63.100 -0.093 0.000 0.822 157 P CB 0.028 31.752 31.700 0.040 0.000 0.784 158 L N -0.823 120.082 121.223 -0.530 0.000 2.109 158 L HA -0.082 4.258 4.340 0.001 0.000 0.207 158 L C 2.811 179.299 176.870 -0.638 0.000 1.086 158 L CA 1.220 55.593 54.840 -0.778 0.000 0.760 158 L CB -1.124 40.338 42.059 -0.996 0.000 0.910 158 L HN -0.212 nan 8.230 nan 0.000 0.437 159 V N -1.406 118.121 119.914 -0.645 0.000 2.427 159 V HA -0.226 3.895 4.120 0.001 0.000 0.248 159 V C 2.320 178.227 176.094 -0.311 0.000 1.051 159 V CA 1.357 63.339 62.300 -0.530 0.000 1.048 159 V CB -0.255 31.324 31.823 -0.407 0.000 0.666 159 V HN 0.212 nan 8.190 nan 0.000 0.456 160 V N -0.090 119.695 119.914 -0.215 0.000 2.358 160 V HA -0.224 3.896 4.120 0.001 0.000 0.246 160 V C 2.311 178.365 176.094 -0.067 0.000 1.047 160 V CA 2.010 64.246 62.300 -0.106 0.000 1.035 160 V CB -0.625 31.171 31.823 -0.045 0.000 0.658 160 V HN 0.528 nan 8.190 nan 0.000 0.452 161 D N 0.163 120.532 120.400 -0.052 0.000 2.123 161 D HA -0.140 4.500 4.640 0.001 0.000 0.196 161 D C 2.159 178.353 176.300 -0.177 0.000 0.992 161 D CA 1.285 55.344 54.000 0.098 0.000 0.833 161 D CB -0.200 40.714 40.800 0.189 0.000 0.954 161 D HN 0.326 nan 8.370 nan 0.000 0.455 162 L N 0.608 121.611 121.223 -0.367 0.000 2.046 162 L HA -0.174 4.166 4.340 0.001 0.000 0.208 162 L C 2.415 178.885 176.870 -0.667 0.000 1.077 162 L CA 0.980 55.440 54.840 -0.633 0.000 0.747 162 L CB -0.269 41.426 42.059 -0.606 0.000 0.896 162 L HN -0.040 nan 8.230 nan 0.000 0.432 163 K N -0.048 120.144 120.400 -0.347 0.000 2.026 163 K HA -0.145 4.176 4.320 0.001 0.000 0.208 163 K C 1.683 178.240 176.600 -0.072 0.000 1.048 163 K CA 1.298 57.484 56.287 -0.169 0.000 0.929 163 K CB -0.531 31.923 32.500 -0.077 0.000 0.713 163 K HN 0.303 nan 8.250 nan 0.000 0.439 164 D N 1.110 121.498 120.400 -0.020 0.000 2.144 164 D HA -0.134 4.507 4.640 0.001 0.000 0.200 164 D C 1.956 178.329 176.300 0.120 0.000 0.978 164 D CA 0.502 54.577 54.000 0.125 0.000 0.833 164 D CB -0.267 40.691 40.800 0.264 0.000 0.961 164 D HN 0.021 nan 8.370 nan 0.000 0.470 165 L N 0.164 121.285 121.223 -0.170 0.000 1.989 165 L HA -0.142 4.199 4.340 0.001 0.000 0.211 165 L C 2.196 179.048 176.870 -0.030 0.000 1.071 165 L CA 1.649 56.255 54.840 -0.390 0.000 0.749 165 L CB -0.994 40.513 42.059 -0.920 0.000 0.890 165 L HN 0.001 nan 8.230 nan 0.000 0.431 166 F N -0.912 118.980 119.950 -0.097 0.000 2.126 166 F HA -0.301 4.226 4.527 0.001 0.000 0.299 166 F C 2.682 178.509 175.800 0.045 0.000 1.096 166 F CA 0.892 58.872 58.000 -0.033 0.000 1.255 166 F CB -0.272 38.698 39.000 -0.050 0.000 0.997 166 F HN 0.276 nan 8.300 nan 0.000 0.479 167 Q N 0.593 120.541 119.800 0.247 0.000 2.084 167 Q HA -0.165 4.175 4.340 0.001 0.000 0.202 167 Q C 2.140 178.282 176.000 0.237 0.000 0.978 167 Q CA 1.540 57.476 55.803 0.220 0.000 0.844 167 Q CB -0.665 28.171 28.738 0.164 0.000 0.898 167 Q HN 0.295 nan 8.270 nan 0.000 0.426 168 V N -0.042 119.993 119.914 0.202 0.000 2.358 168 V HA -0.184 3.936 4.120 0.001 0.000 0.246 168 V C 1.950 178.135 176.094 0.151 0.000 1.047 168 V CA 1.341 63.746 62.300 0.174 0.000 1.035 168 V CB -0.358 31.581 31.823 0.193 0.000 0.658 168 V HN 0.434 nan 8.190 nan 0.000 0.452 169 I N -0.437 120.232 120.570 0.164 0.000 2.264 169 I HA -0.261 3.910 4.170 0.001 0.000 0.248 169 I C 2.386 178.586 176.117 0.139 0.000 1.111 169 I CA 2.256 63.637 61.300 0.135 0.000 1.382 169 I CB -1.320 36.770 38.000 0.149 0.000 1.060 169 I HN 0.487 nan 8.210 nan 0.000 0.418 170 Y N 2.686 123.023 120.300 0.062 0.000 2.153 170 Y HA -0.181 4.370 4.550 0.001 0.000 0.289 170 Y C 2.391 178.315 175.900 0.040 0.000 1.127 170 Y CA 1.677 59.802 58.100 0.042 0.000 1.131 170 Y CB -0.498 37.989 38.460 0.044 0.000 0.995 170 Y HN 0.142 nan 8.280 nan 0.000 0.505 171 N N -0.127 118.571 118.700 -0.003 0.000 2.205 171 N HA -0.179 4.562 4.740 0.001 0.000 0.186 171 N C 1.886 177.330 175.510 -0.109 0.000 1.015 171 N CA 1.605 54.604 53.050 -0.085 0.000 0.862 171 N CB -0.601 37.917 38.487 0.052 0.000 0.986 171 N HN 0.311 nan 8.380 nan 0.000 0.429 172 V N 0.907 120.790 119.914 -0.052 0.000 2.323 172 V HA -0.119 4.001 4.120 0.001 0.000 0.244 172 V C 2.156 178.204 176.094 -0.077 0.000 1.041 172 V CA 1.277 63.553 62.300 -0.039 0.000 1.025 172 V CB -0.230 31.595 31.823 0.004 0.000 0.656 172 V HN 0.182 nan 8.190 nan 0.000 0.451 173 K N 0.119 120.459 120.400 -0.100 0.000 2.057 173 K HA -0.106 4.215 4.320 0.001 0.000 0.207 173 K C 2.131 178.630 176.600 -0.168 0.000 1.049 173 K CA 1.080 57.304 56.287 -0.106 0.000 0.931 173 K CB -0.416 32.042 32.500 -0.070 0.000 0.714 173 K HN 0.203 nan 8.250 nan 0.000 0.440 174 K N 1.365 121.572 120.400 -0.322 0.000 2.155 174 K HA -0.045 4.275 4.320 0.001 0.000 0.203 174 K C 1.834 178.332 176.600 -0.170 0.000 1.052 174 K CA 1.058 57.155 56.287 -0.317 0.000 0.948 174 K CB 0.123 32.282 32.500 -0.568 0.000 0.728 174 K HN 0.121 nan 8.250 nan 0.000 0.448 175 K N 0.218 120.534 120.400 -0.140 0.000 2.167 175 K HA -0.086 4.234 4.320 0.001 0.000 0.203 175 K C 1.869 178.436 176.600 -0.056 0.000 1.052 175 K CA 0.728 56.968 56.287 -0.078 0.000 0.956 175 K CB 0.108 32.574 32.500 -0.056 0.000 0.735 175 K HN 0.192 nan 8.250 nan 0.000 0.451 176 E N 1.127 121.291 120.200 -0.059 0.000 2.299 176 E HA -0.155 4.195 4.350 0.001 0.000 0.193 176 E C 1.826 178.404 176.600 -0.037 0.000 0.998 176 E CA 0.486 56.862 56.400 -0.039 0.000 0.851 176 E CB 0.346 30.026 29.700 -0.034 0.000 0.795 176 E HN 0.330 nan 8.360 nan 0.000 0.492 177 E N 0.267 120.437 120.200 -0.050 0.000 2.170 177 E HA -0.133 4.218 4.350 0.001 0.000 0.191 177 E C 0.841 177.423 176.600 -0.030 0.000 0.981 177 E CA 0.814 57.191 56.400 -0.038 0.000 0.830 177 E CB 0.069 29.741 29.700 -0.046 0.000 0.775 177 E HN 0.031 nan 8.360 nan 0.000 0.470 178 D N 0.766 121.144 120.400 -0.037 0.000 2.352 178 D HA -0.005 4.635 4.640 0.001 0.000 0.232 178 D C 0.414 176.702 176.300 -0.019 0.000 1.055 178 D CA 0.535 54.519 54.000 -0.026 0.000 0.891 178 D CB 0.175 40.957 40.800 -0.031 0.000 0.897 178 D HN 0.032 nan 8.370 nan 0.000 0.529 179 K N 1.103 121.491 120.400 -0.019 0.000 2.969 179 K HA 0.045 4.365 4.320 0.001 0.000 0.222 179 K C 0.486 177.080 176.600 -0.010 0.000 1.172 179 K CA -0.459 55.819 56.287 -0.014 0.000 1.192 179 K CB 0.056 32.547 32.500 -0.015 0.000 1.111 179 K HN -0.027 nan 8.250 nan 0.000 0.457 180 K N 0.000 120.395 120.400 -0.009 0.000 2.780 180 K HA 0.000 4.320 4.320 0.001 0.000 0.191 180 K CA 0.000 56.283 56.287 -0.006 0.000 0.838 180 K CB 0.000 32.497 32.500 -0.005 0.000 1.064 180 K HN 0.000 nan 8.250 nan 0.000 0.543