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 1r95_1_B DATA FIRST_RESID 1 DATA SEQUENCE MSITLSDSAA ARVNTFLANR GKGFGLRLGV RTSGCSGMAY VLEFVDEPTP DATA SEQUENCE EDIVFEDKGV KVVVDGKSLQ FLDGTQLDFV KEGLNEGFKF TNPNVKD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.996 176.300 -0.506 0.000 1.140 1 M CA 0.000 54.579 55.300 -1.202 0.000 0.988 1 M CB 0.000 32.269 32.600 -0.552 0.000 1.302 2 S N -1.042 114.493 115.700 -0.276 0.000 3.084 2 S HA -0.100 4.371 4.470 0.001 0.000 0.277 2 S C -0.507 174.008 174.600 -0.141 0.000 1.295 2 S CA 1.101 59.208 58.200 -0.155 0.000 1.170 2 S CB -1.596 61.528 63.200 -0.127 0.000 1.412 2 S HN 0.773 nan 8.310 nan 0.000 0.669 3 I N 2.884 123.323 120.570 -0.218 0.000 2.321 3 I HA 0.455 4.625 4.170 0.001 0.000 0.291 3 I C 0.647 176.793 176.117 0.048 0.000 0.998 3 I CA 0.065 61.333 61.300 -0.054 0.000 1.227 3 I CB 1.688 39.703 38.000 0.025 0.000 1.368 3 I HN 0.456 nan 8.210 nan 0.000 0.466 4 T N 3.850 118.434 114.554 0.050 0.000 2.924 4 T HA 0.749 5.099 4.350 0.001 0.000 0.291 4 T C -0.734 173.991 174.700 0.043 0.000 1.045 4 T CA -0.835 61.296 62.100 0.053 0.000 1.015 4 T CB 2.309 71.191 68.868 0.023 0.000 1.103 4 T HN 0.179 nan 8.240 nan 0.000 0.496 5 L N 2.327 123.575 121.223 0.040 0.000 2.362 5 L HA 0.641 4.982 4.340 0.001 0.000 0.271 5 L C 0.686 177.572 176.870 0.027 0.000 1.002 5 L CA -0.338 54.518 54.840 0.027 0.000 0.818 5 L CB 2.150 44.227 42.059 0.030 0.000 1.298 5 L HN 1.089 nan 8.230 nan 0.000 0.420 6 S N 0.473 116.192 115.700 0.030 0.000 2.614 6 S HA 0.193 4.664 4.470 0.001 0.000 0.265 6 S C 0.645 175.266 174.600 0.036 0.000 1.303 6 S CA -0.518 57.701 58.200 0.032 0.000 1.000 6 S CB 0.689 63.910 63.200 0.035 0.000 0.935 6 S HN 0.608 nan 8.310 nan 0.000 0.551 7 D N 1.663 122.080 120.400 0.028 0.000 2.126 7 D HA -0.154 4.487 4.640 0.001 0.000 0.190 7 D C 2.351 178.667 176.300 0.026 0.000 1.001 7 D CA 2.199 56.212 54.000 0.022 0.000 0.841 7 D CB -0.944 39.866 40.800 0.017 0.000 0.949 7 D HN 0.751 nan 8.370 nan 0.000 0.446 8 S N 0.723 116.448 115.700 0.043 0.000 2.382 8 S HA -0.079 4.392 4.470 0.001 0.000 0.228 8 S C 2.152 176.765 174.600 0.022 0.000 1.027 8 S CA 1.277 59.509 58.200 0.054 0.000 0.991 8 S CB -0.358 62.918 63.200 0.127 0.000 0.823 8 S HN 0.313 nan 8.310 nan 0.000 0.469 9 A N 2.238 125.108 122.820 0.083 0.000 1.873 9 A HA 0.375 4.695 4.320 0.001 0.000 0.215 9 A C 2.550 180.194 177.584 0.100 0.000 1.186 9 A CA 1.585 53.707 52.037 0.141 0.000 0.616 9 A CB -1.474 17.654 19.000 0.213 0.000 0.823 9 A HN 0.778 nan 8.150 nan 0.000 0.442 10 A N 0.051 122.903 122.820 0.054 0.000 1.877 10 A HA 0.131 4.452 4.320 0.001 0.000 0.216 10 A C 2.540 180.134 177.584 0.017 0.000 1.186 10 A CA 2.279 54.335 52.037 0.032 0.000 0.620 10 A CB -1.183 17.828 19.000 0.018 0.000 0.822 10 A HN 1.105 nan 8.150 nan 0.000 0.443 11 A N -0.316 122.500 122.820 -0.006 0.000 1.892 11 A HA -0.242 4.078 4.320 0.001 0.000 0.218 11 A C 2.207 179.756 177.584 -0.058 0.000 1.188 11 A CA 2.429 54.446 52.037 -0.032 0.000 0.631 11 A CB -0.502 18.473 19.000 -0.042 0.000 0.822 11 A HN 0.458 nan 8.150 nan 0.000 0.447 12 R N -0.422 120.000 120.500 -0.131 0.000 2.081 12 R HA -0.074 4.266 4.340 0.001 0.000 0.235 12 R C 1.920 178.323 176.300 0.172 0.000 1.131 12 R CA 1.939 57.917 56.100 -0.203 0.000 0.960 12 R CB -0.979 28.861 30.300 -0.767 0.000 0.856 12 R HN 0.300 nan 8.270 nan 0.000 0.436 13 V N 1.264 121.299 119.914 0.201 0.000 2.307 13 V HA -0.227 3.893 4.120 0.001 0.000 0.245 13 V C 1.860 178.089 176.094 0.224 0.000 1.045 13 V CA 2.026 64.476 62.300 0.250 0.000 1.024 13 V CB -0.606 31.274 31.823 0.096 0.000 0.651 13 V HN 0.382 nan 8.190 nan 0.000 0.449 14 N N 0.135 118.899 118.700 0.107 0.000 2.120 14 N HA -0.149 4.591 4.740 0.001 0.000 0.188 14 N C 1.912 177.459 175.510 0.062 0.000 1.024 14 N CA 1.974 55.064 53.050 0.067 0.000 0.852 14 N CB -0.607 37.890 38.487 0.018 0.000 1.003 14 N HN 0.458 nan 8.380 nan 0.000 0.424 15 T N 1.200 115.768 114.554 0.025 0.000 2.607 15 T HA -0.142 4.209 4.350 0.001 0.000 0.267 15 T C 1.793 176.483 174.700 -0.017 0.000 1.049 15 T CA 1.258 63.327 62.100 -0.052 0.000 1.162 15 T CB -0.591 68.178 68.868 -0.166 0.000 0.863 15 T HN 0.151 nan 8.240 nan 0.000 0.424 16 F N 0.972 120.967 119.950 0.075 0.000 2.065 16 F HA -0.082 4.445 4.527 0.000 0.000 0.298 16 F C 2.264 178.138 175.800 0.124 0.000 1.112 16 F CA 1.122 59.236 58.000 0.189 0.000 1.212 16 F CB -0.588 38.646 39.000 0.389 0.000 0.975 16 F HN 0.070 nan 8.300 nan 0.000 0.476 17 L N -0.747 120.664 121.223 0.313 0.000 2.131 17 L HA -0.237 4.104 4.340 0.001 0.000 0.210 17 L C 2.610 179.487 176.870 0.012 0.000 1.092 17 L CA 1.049 55.953 54.840 0.106 0.000 0.759 17 L CB -0.915 41.205 42.059 0.102 0.000 0.903 17 L HN 0.168 nan 8.230 nan 0.000 0.435 18 A N 0.152 122.983 122.820 0.020 0.000 1.872 18 A HA -0.168 4.152 4.320 0.001 0.000 0.214 18 A C 2.058 179.624 177.584 -0.030 0.000 1.187 18 A CA 1.611 53.639 52.037 -0.014 0.000 0.614 18 A CB -0.500 18.488 19.000 -0.019 0.000 0.826 18 A HN 0.395 nan 8.150 nan 0.000 0.442 19 N N -0.270 118.410 118.700 -0.033 0.000 2.149 19 N HA -0.158 4.582 4.740 0.001 0.000 0.188 19 N C 1.770 177.254 175.510 -0.043 0.000 1.019 19 N CA 1.440 54.465 53.050 -0.042 0.000 0.857 19 N CB -0.459 37.993 38.487 -0.059 0.000 0.997 19 N HN 0.568 nan 8.380 nan 0.000 0.426 20 R N -0.193 120.269 120.500 -0.063 0.000 2.092 20 R HA -0.060 4.281 4.340 0.001 0.000 0.231 20 R C 1.097 177.336 176.300 -0.102 0.000 1.119 20 R CA 1.330 57.356 56.100 -0.123 0.000 0.970 20 R CB -0.120 30.000 30.300 -0.300 0.000 0.864 20 R HN 0.354 nan 8.270 nan 0.000 0.440 21 G N 0.177 108.930 108.800 -0.079 0.000 2.195 21 G HA2 -0.323 3.637 3.960 0.001 0.000 0.246 21 G HA3 -0.323 3.637 3.960 0.001 0.000 0.246 21 G C -0.288 174.580 174.900 -0.053 0.000 0.984 21 G CA 0.641 45.708 45.100 -0.055 0.000 0.633 21 G HN 0.517 nan 8.290 nan 0.000 0.525 22 K N -1.555 118.797 120.400 -0.079 0.000 2.579 22 K HA 0.736 5.056 4.320 0.001 0.000 0.284 22 K C -0.218 176.336 176.600 -0.077 0.000 0.990 22 K CA -0.452 55.801 56.287 -0.057 0.000 0.880 22 K CB 1.732 34.205 32.500 -0.044 0.000 1.488 22 K HN 1.834 nan 8.250 nan 0.000 0.425 23 G N 0.257 109.050 108.800 -0.011 0.000 2.326 23 G HA2 0.055 4.015 3.960 0.001 0.000 0.478 23 G HA3 0.055 4.015 3.960 0.001 0.000 0.478 23 G C -0.927 174.039 174.900 0.109 0.000 1.551 23 G CA -0.578 44.542 45.100 0.033 0.000 0.946 23 G HN 0.552 nan 8.290 nan 0.000 0.671 24 F N 1.496 121.450 119.950 0.007 0.000 2.206 24 F HA 0.428 4.955 4.527 0.000 0.000 0.298 24 F C 1.645 177.451 175.800 0.010 0.000 1.090 24 F CA 2.777 60.779 58.000 0.004 0.000 1.323 24 F CB 0.191 39.189 39.000 -0.003 0.000 1.028 24 F HN 1.528 nan 8.300 nan 0.000 0.492 25 G N -0.141 108.671 108.800 0.020 0.000 2.534 25 G HA2 0.232 4.192 3.960 0.001 0.000 0.142 25 G HA3 0.232 4.192 3.960 0.001 0.000 0.142 25 G C -2.031 172.899 174.900 0.049 0.000 1.178 25 G CA -0.307 44.757 45.100 -0.061 0.000 1.037 25 G HN 0.246 nan 8.290 nan 0.000 0.474 26 L N 1.036 122.226 121.223 -0.055 0.000 2.341 26 L HA 0.865 5.205 4.340 0.001 0.000 0.278 26 L C 0.272 177.084 176.870 -0.098 0.000 1.005 26 L CA -0.769 54.012 54.840 -0.099 0.000 0.818 26 L CB 1.737 43.699 42.059 -0.163 0.000 1.259 26 L HN 0.704 nan 8.230 nan 0.000 0.418 27 R N 4.476 124.922 120.500 -0.090 0.000 2.255 27 R HA 0.578 4.918 4.340 0.001 0.000 0.326 27 R C -1.555 174.713 176.300 -0.052 0.000 0.986 27 R CA -0.719 55.349 56.100 -0.055 0.000 0.847 27 R CB 0.808 31.096 30.300 -0.020 0.000 1.111 27 R HN 0.579 nan 8.270 nan 0.000 0.452 28 L N 3.823 125.048 121.223 0.003 0.000 2.289 28 L HA 0.606 4.947 4.340 0.001 0.000 0.285 28 L C 0.529 177.458 176.870 0.098 0.000 1.049 28 L CA 0.220 55.111 54.840 0.085 0.000 0.804 28 L CB 1.613 43.769 42.059 0.162 0.000 1.195 28 L HN 0.886 nan 8.230 nan 0.000 0.428 29 G N 2.158 111.010 108.800 0.087 0.000 3.022 29 G HA2 0.756 4.716 3.960 0.001 0.000 0.284 29 G HA3 0.756 4.716 3.960 0.001 0.000 0.284 29 G C -1.820 173.098 174.900 0.030 0.000 1.375 29 G CA -0.496 44.640 45.100 0.060 0.000 0.902 29 G HN 0.355 nan 8.290 nan 0.000 0.538 30 V N 0.062 119.947 119.914 -0.048 0.000 2.969 30 V HA 0.774 4.894 4.120 0.001 0.000 0.304 30 V C -0.760 175.211 176.094 -0.206 0.000 1.192 30 V CA -0.781 61.411 62.300 -0.179 0.000 0.962 30 V CB 2.296 33.976 31.823 -0.238 0.000 1.045 30 V HN 1.209 nan 8.190 nan 0.000 0.428 31 R N 1.034 121.386 120.500 -0.246 0.000 2.764 31 R HA 0.715 5.055 4.340 0.001 0.000 0.270 31 R C -0.795 175.371 176.300 -0.223 0.000 1.014 31 R CA -0.645 55.335 56.100 -0.201 0.000 0.904 31 R CB 1.717 31.937 30.300 -0.133 0.000 1.236 31 R HN 0.630 nan 8.270 nan 0.000 0.466 32 T N -0.980 113.467 114.554 -0.178 0.000 2.851 32 T HA 0.080 4.430 4.350 0.001 0.000 0.298 32 T C 0.659 175.281 174.700 -0.131 0.000 0.977 32 T CA -0.344 61.660 62.100 -0.160 0.000 1.126 32 T CB 1.557 70.351 68.868 -0.124 0.000 0.916 32 T HN 0.602 nan 8.240 nan 0.000 0.529 33 S N 2.160 117.781 115.700 -0.132 0.000 2.425 33 S HA 0.421 4.891 4.470 0.001 0.000 0.225 33 S C 0.941 175.495 174.600 -0.076 0.000 1.024 33 S CA 0.486 58.624 58.200 -0.103 0.000 0.951 33 S CB -0.657 62.478 63.200 -0.109 0.000 0.796 33 S HN 1.566 nan 8.310 nan 0.000 0.498 34 G N -1.192 107.563 108.800 -0.075 0.000 2.414 34 G HA2 0.260 4.221 3.960 0.001 0.000 0.213 34 G HA3 0.260 4.221 3.960 0.001 0.000 0.213 34 G C 0.152 175.021 174.900 -0.052 0.000 1.444 34 G CA -0.566 44.499 45.100 -0.057 0.000 1.076 34 G HN 0.383 nan 8.290 nan 0.000 0.638 35 C N 0.419 119.689 119.300 -0.049 0.000 5.885 35 C HA -0.262 4.199 4.460 0.001 0.000 0.328 35 C C 1.937 176.901 174.990 -0.042 0.000 2.433 35 C CA 2.502 61.496 59.018 -0.040 0.000 2.197 35 C CB -1.392 26.330 27.740 -0.031 0.000 3.236 35 C HN 2.529 nan 8.230 nan 0.000 0.260 36 S N 0.399 116.072 115.700 -0.046 0.000 2.399 36 S HA 0.599 5.069 4.470 0.001 0.000 0.198 36 S C -0.429 174.135 174.600 -0.060 0.000 1.294 36 S CA 0.642 58.814 58.200 -0.046 0.000 1.237 36 S CB 0.854 64.034 63.200 -0.032 0.000 1.286 36 S HN 1.914 nan 8.310 nan 0.000 0.404 37 G N 1.007 109.757 108.800 -0.084 0.000 2.759 37 G HA2 0.633 4.593 3.960 0.001 0.000 0.297 37 G HA3 0.633 4.593 3.960 0.001 0.000 0.297 37 G C -1.606 173.197 174.900 -0.162 0.000 1.434 37 G CA -0.741 44.294 45.100 -0.110 0.000 0.980 37 G HN 0.401 nan 8.290 nan 0.000 0.531 38 M N 1.640 121.111 119.600 -0.216 0.000 2.393 38 M HA 0.766 5.246 4.480 0.001 0.000 0.316 38 M C -0.231 175.843 176.300 -0.376 0.000 1.087 38 M CA -0.338 54.769 55.300 -0.322 0.000 0.937 38 M CB 2.139 34.500 32.600 -0.399 0.000 1.668 38 M HN 0.844 nan 8.290 nan 0.000 0.438 39 A N 3.928 126.529 122.820 -0.364 0.000 2.331 39 A HA 0.637 4.957 4.320 0.001 0.000 0.320 39 A C -1.617 175.718 177.584 -0.415 0.000 1.138 39 A CA -0.478 51.346 52.037 -0.355 0.000 0.790 39 A CB 0.469 19.353 19.000 -0.194 0.000 1.206 39 A HN 0.827 nan 8.150 nan 0.000 0.470 40 Y N 1.178 121.243 120.300 -0.392 0.000 2.411 40 Y HA 0.371 4.922 4.550 0.001 0.000 0.333 40 Y C 0.599 176.266 175.900 -0.388 0.000 1.186 40 Y CA 0.372 58.122 58.100 -0.583 0.000 1.381 40 Y CB 0.963 38.555 38.460 -1.447 0.000 1.273 40 Y HN 0.395 nan 8.280 nan 0.000 0.546 41 V N 5.149 125.021 119.914 -0.070 0.000 2.735 41 V HA 0.449 4.569 4.120 0.001 0.000 0.310 41 V C -0.747 175.354 176.094 0.011 0.000 1.061 41 V CA -1.020 61.263 62.300 -0.028 0.000 0.913 41 V CB 2.162 33.956 31.823 -0.048 0.000 1.005 41 V HN 0.556 nan 8.190 nan 0.000 0.428 42 L N 4.372 125.570 121.223 -0.041 0.000 2.341 42 L HA 0.712 5.052 4.340 0.001 0.000 0.278 42 L C -0.436 176.283 176.870 -0.251 0.000 1.005 42 L CA -0.357 54.380 54.840 -0.172 0.000 0.818 42 L CB 2.030 43.880 42.059 -0.349 0.000 1.259 42 L HN 0.637 nan 8.230 nan 0.000 0.418 43 E N 1.394 121.432 120.200 -0.270 0.000 2.413 43 E HA 0.473 4.824 4.350 0.001 0.000 0.277 43 E C -1.482 174.947 176.600 -0.286 0.000 0.958 43 E CA -0.748 55.493 56.400 -0.266 0.000 0.779 43 E CB 2.680 32.322 29.700 -0.096 0.000 1.278 43 E HN 0.223 nan 8.360 nan 0.000 0.456 44 F N 0.676 120.586 119.950 -0.066 0.000 2.410 44 F HA 0.361 4.888 4.527 0.000 0.000 0.334 44 F C 0.136 175.933 175.800 -0.005 0.000 1.134 44 F CA -0.455 57.523 58.000 -0.037 0.000 1.227 44 F CB 0.877 39.868 39.000 -0.015 0.000 1.194 44 F HN 0.041 nan 8.300 nan 0.000 0.571 45 V N 1.759 121.827 119.914 0.256 0.000 2.588 45 V HA 0.227 4.348 4.120 0.001 0.000 0.304 45 V C -0.438 175.772 176.094 0.194 0.000 1.042 45 V CA -0.745 61.664 62.300 0.182 0.000 0.877 45 V CB 1.724 33.659 31.823 0.187 0.000 0.996 45 V HN 0.733 nan 8.190 nan 0.000 0.425 46 D N 1.152 121.625 120.400 0.122 0.000 2.379 46 D HA 0.149 4.789 4.640 0.001 0.000 0.218 46 D C 0.293 176.611 176.300 0.030 0.000 1.006 46 D CA 0.554 54.611 54.000 0.095 0.000 0.893 46 D CB 1.022 41.849 40.800 0.045 0.000 1.019 46 D HN 0.462 nan 8.370 nan 0.000 0.503 47 E N 1.076 121.262 120.200 -0.022 0.000 2.281 47 E HA 0.333 4.683 4.350 0.001 0.000 0.266 47 E C -2.628 173.896 176.600 -0.127 0.000 0.893 47 E CA -1.957 54.367 56.400 -0.126 0.000 0.798 47 E CB 2.547 32.196 29.700 -0.085 0.000 1.245 47 E HN -0.119 nan 8.360 nan 0.000 0.410 48 P HA 0.017 nan 4.420 nan 0.000 0.263 48 P C 0.030 177.270 177.300 -0.100 0.000 1.195 48 P CA 0.096 63.105 63.100 -0.151 0.000 0.762 48 P CB 0.372 31.930 31.700 -0.238 0.000 0.799 49 T N 1.312 115.837 114.554 -0.048 0.000 2.828 49 T HA 0.218 4.568 4.350 0.001 0.000 0.290 49 T C -1.720 172.964 174.700 -0.027 0.000 1.019 49 T CA -1.535 60.546 62.100 -0.033 0.000 1.031 49 T CB 0.206 69.067 68.868 -0.012 0.000 1.001 49 T HN 0.138 nan 8.240 nan 0.000 0.531 50 P HA 0.021 nan 4.420 nan 0.000 0.222 50 P C 0.988 178.289 177.300 0.002 0.000 1.147 50 P CA 0.709 63.802 63.100 -0.012 0.000 0.790 50 P CB 0.017 31.711 31.700 -0.011 0.000 0.780 51 E N -0.708 119.496 120.200 0.007 0.000 2.274 51 E HA -0.052 4.298 4.350 0.001 0.000 0.194 51 E C 0.454 177.072 176.600 0.030 0.000 0.996 51 E CA 0.677 57.089 56.400 0.019 0.000 0.840 51 E CB -0.630 29.082 29.700 0.020 0.000 0.772 51 E HN 0.345 nan 8.360 nan 0.000 0.491 52 D N -0.126 120.289 120.400 0.025 0.000 2.344 52 D HA 0.125 4.765 4.640 0.001 0.000 0.244 52 D C 0.095 176.430 176.300 0.058 0.000 1.134 52 D CA -0.028 53.996 54.000 0.041 0.000 0.930 52 D CB 0.942 41.756 40.800 0.024 0.000 1.175 52 D HN -0.093 nan 8.370 nan 0.000 0.437 53 I N 1.500 122.127 120.570 0.095 0.000 2.404 53 I HA 0.269 4.439 4.170 0.001 0.000 0.293 53 I C -0.190 176.021 176.117 0.158 0.000 0.992 53 I CA -0.700 60.686 61.300 0.143 0.000 1.149 53 I CB 1.644 39.758 38.000 0.189 0.000 1.315 53 I HN -0.017 nan 8.210 nan 0.000 0.446 54 V N 7.290 127.305 119.914 0.169 0.000 2.604 54 V HA 0.613 4.733 4.120 0.001 0.000 0.305 54 V C -0.434 175.786 176.094 0.210 0.000 1.043 54 V CA -0.541 61.822 62.300 0.105 0.000 0.888 54 V CB 1.774 33.693 31.823 0.160 0.000 0.995 54 V HN 0.689 nan 8.190 nan 0.000 0.429 55 F N 0.881 120.876 119.950 0.076 0.000 2.923 55 F HA 0.863 5.391 4.527 0.000 0.000 0.323 55 F C -0.759 175.052 175.800 0.018 0.000 1.189 55 F CA -1.182 56.844 58.000 0.044 0.000 0.930 55 F CB 1.905 40.925 39.000 0.032 0.000 1.414 55 F HN 0.454 nan 8.300 nan 0.000 0.496 56 E N 0.286 120.671 120.200 0.309 0.000 2.275 56 E HA 0.453 4.804 4.350 0.001 0.000 0.270 56 E C -2.343 174.359 176.600 0.170 0.000 0.882 56 E CA -0.561 55.917 56.400 0.130 0.000 0.758 56 E CB 2.067 31.805 29.700 0.064 0.000 1.195 56 E HN 0.697 nan 8.360 nan 0.000 0.419 57 D N 2.495 122.958 120.400 0.106 0.000 2.879 57 D HA 0.231 4.871 4.640 0.001 0.000 0.236 57 D C -0.986 175.334 176.300 0.032 0.000 1.171 57 D CA -0.372 53.676 54.000 0.080 0.000 0.868 57 D CB 0.911 41.773 40.800 0.104 0.000 1.598 57 D HN 0.409 nan 8.370 nan 0.000 0.497 58 K N 2.327 122.741 120.400 0.024 0.000 3.156 58 K HA -0.162 4.158 4.320 0.001 0.000 0.266 58 K C 0.596 177.193 176.600 -0.005 0.000 0.966 58 K CA 0.826 57.118 56.287 0.010 0.000 0.719 58 K CB -2.253 30.254 32.500 0.011 0.000 1.333 58 K HN 1.027 nan 8.250 nan 0.000 0.468 59 G N -0.571 108.222 108.800 -0.011 0.000 2.393 59 G HA2 -0.252 3.708 3.960 0.001 0.000 0.299 59 G HA3 -0.252 3.708 3.960 0.001 0.000 0.299 59 G C 0.012 174.878 174.900 -0.057 0.000 0.990 59 G CA 0.253 45.333 45.100 -0.033 0.000 1.118 59 G HN 0.350 nan 8.290 nan 0.000 0.513 60 V N 1.076 120.949 119.914 -0.068 0.000 2.525 60 V HA 0.401 4.521 4.120 0.001 0.000 0.299 60 V C 0.043 176.035 176.094 -0.170 0.000 1.034 60 V CA -1.606 60.629 62.300 -0.109 0.000 0.863 60 V CB 2.022 33.803 31.823 -0.070 0.000 0.999 60 V HN 0.279 nan 8.190 nan 0.000 0.423 61 K N 3.585 123.812 120.400 -0.289 0.000 2.349 61 K HA 0.384 4.704 4.320 0.001 0.000 0.289 61 K C -0.510 175.888 176.600 -0.336 0.000 1.064 61 K CA -0.118 55.944 56.287 -0.375 0.000 0.947 61 K CB 1.475 33.504 32.500 -0.785 0.000 1.007 61 K HN 0.448 nan 8.250 nan 0.000 0.478 62 V N 4.023 123.647 119.914 -0.485 0.000 2.394 62 V HA 0.216 4.336 4.120 0.001 0.000 0.282 62 V C 0.111 175.812 176.094 -0.655 0.000 1.031 62 V CA -0.958 60.963 62.300 -0.631 0.000 0.881 62 V CB 1.665 32.977 31.823 -0.850 0.000 0.982 62 V HN 0.357 nan 8.190 nan 0.000 0.451 63 V N 5.815 125.562 119.914 -0.279 0.000 2.398 63 V HA 0.549 4.669 4.120 0.001 0.000 0.286 63 V C -0.208 175.859 176.094 -0.044 0.000 1.026 63 V CA -0.490 61.743 62.300 -0.112 0.000 0.868 63 V CB 1.728 33.569 31.823 0.030 0.000 0.982 63 V HN 0.598 nan 8.190 nan 0.000 0.443 64 V N 3.433 123.373 119.914 0.044 0.000 2.577 64 V HA 0.296 4.417 4.120 0.001 0.000 0.303 64 V C -0.261 175.906 176.094 0.123 0.000 1.042 64 V CA -0.788 61.591 62.300 0.132 0.000 0.872 64 V CB 2.022 34.013 31.823 0.279 0.000 0.998 64 V HN 0.986 nan 8.190 nan 0.000 0.423 65 D N 3.405 123.866 120.400 0.101 0.000 2.525 65 D HA 0.175 4.815 4.640 0.001 0.000 0.235 65 D C 1.433 177.795 176.300 0.102 0.000 1.137 65 D CA 1.281 55.334 54.000 0.088 0.000 0.868 65 D CB 1.546 42.394 40.800 0.081 0.000 1.180 65 D HN 0.661 nan 8.370 nan 0.000 0.465 66 G N 2.961 111.809 108.800 0.080 0.000 2.418 66 G HA2 -0.294 3.666 3.960 0.001 0.000 0.217 66 G HA3 -0.294 3.666 3.960 0.001 0.000 0.217 66 G C 1.335 176.271 174.900 0.059 0.000 1.158 66 G CA 0.558 45.699 45.100 0.068 0.000 0.771 66 G HN 0.517 nan 8.290 nan 0.000 0.545 67 K N 0.405 120.847 120.400 0.070 0.000 2.280 67 K HA 0.025 4.345 4.320 0.001 0.000 0.202 67 K C 2.381 179.074 176.600 0.156 0.000 1.047 67 K CA 0.998 57.336 56.287 0.085 0.000 0.942 67 K CB 0.060 32.618 32.500 0.096 0.000 0.739 67 K HN 0.228 nan 8.250 nan 0.000 0.457 68 S N 0.629 116.451 115.700 0.203 0.000 2.575 68 S HA 0.031 4.502 4.470 0.001 0.000 0.215 68 S C 1.259 176.011 174.600 0.253 0.000 0.966 68 S CA -0.033 58.392 58.200 0.375 0.000 0.911 68 S CB 0.093 63.469 63.200 0.292 0.000 0.780 68 S HN 0.137 nan 8.310 nan 0.000 0.514 69 L N 2.965 124.241 121.223 0.087 0.000 2.141 69 L HA -0.123 4.218 4.340 0.001 0.000 0.209 69 L C 2.382 179.216 176.870 -0.059 0.000 1.094 69 L CA 1.682 56.550 54.840 0.046 0.000 0.763 69 L CB -0.769 41.309 42.059 0.030 0.000 0.908 69 L HN 0.427 nan 8.230 nan 0.000 0.437 70 Q N -1.628 118.021 119.800 -0.252 0.000 2.096 70 Q HA -0.239 4.101 4.340 0.001 0.000 0.204 70 Q C 2.036 177.839 176.000 -0.328 0.000 0.982 70 Q CA 2.211 57.786 55.803 -0.380 0.000 0.850 70 Q CB -0.945 27.428 28.738 -0.607 0.000 0.901 70 Q HN 0.484 nan 8.270 nan 0.000 0.422 71 F N 0.753 120.728 119.950 0.042 0.000 2.259 71 F HA 0.051 4.579 4.527 0.001 0.000 0.298 71 F C 1.840 177.713 175.800 0.122 0.000 1.088 71 F CA 0.562 58.597 58.000 0.058 0.000 1.358 71 F CB -0.103 38.911 39.000 0.024 0.000 1.040 71 F HN -0.046 nan 8.300 nan 0.000 0.505 72 L N -1.103 120.289 121.223 0.282 0.000 2.477 72 L HA 0.084 4.424 4.340 0.001 0.000 0.220 72 L C 0.254 177.211 176.870 0.145 0.000 1.106 72 L CA -0.047 54.950 54.840 0.262 0.000 0.851 72 L CB -0.293 41.932 42.059 0.277 0.000 0.994 72 L HN -0.114 nan 8.230 nan 0.000 0.462 73 D N 0.830 121.273 120.400 0.071 0.000 2.487 73 D HA 0.211 4.851 4.640 0.001 0.000 0.243 73 D C 1.190 177.501 176.300 0.018 0.000 1.154 73 D CA 1.519 55.521 54.000 0.003 0.000 0.876 73 D CB 1.072 41.850 40.800 -0.037 0.000 1.161 73 D HN 0.298 nan 8.370 nan 0.000 0.478 74 G N 2.435 111.232 108.800 -0.005 0.000 2.195 74 G HA2 -0.255 3.706 3.960 0.001 0.000 0.246 74 G HA3 -0.255 3.706 3.960 0.001 0.000 0.246 74 G C 0.630 175.548 174.900 0.030 0.000 0.984 74 G CA 0.316 45.421 45.100 0.008 0.000 0.633 74 G HN 0.626 nan 8.290 nan 0.000 0.525 75 T N 1.950 116.534 114.554 0.050 0.000 2.928 75 T HA 0.407 4.758 4.350 0.001 0.000 0.305 75 T C 0.113 174.828 174.700 0.025 0.000 1.035 75 T CA 0.515 62.647 62.100 0.054 0.000 1.145 75 T CB 1.379 70.299 68.868 0.086 0.000 0.963 75 T HN 0.241 nan 8.240 nan 0.000 0.545 76 Q N 2.678 122.480 119.800 0.003 0.000 2.368 76 Q HA 0.302 4.643 4.340 0.001 0.000 0.263 76 Q C -1.038 174.908 176.000 -0.090 0.000 1.009 76 Q CA -0.807 54.984 55.803 -0.020 0.000 0.818 76 Q CB 1.388 30.122 28.738 -0.006 0.000 1.239 76 Q HN 0.485 nan 8.270 nan 0.000 0.464 77 L N 4.277 125.417 121.223 -0.138 0.000 2.315 77 L HA 0.256 4.597 4.340 0.001 0.000 0.283 77 L C -0.420 176.395 176.870 -0.092 0.000 1.089 77 L CA 0.518 55.192 54.840 -0.278 0.000 0.833 77 L CB 0.556 42.422 42.059 -0.322 0.000 1.170 77 L HN 0.415 nan 8.230 nan 0.000 0.442 78 D N 3.538 123.895 120.400 -0.072 0.000 2.374 78 D HA 0.370 5.010 4.640 0.001 0.000 0.239 78 D C -1.599 174.770 176.300 0.115 0.000 0.991 78 D CA -0.239 53.777 54.000 0.028 0.000 0.960 78 D CB 1.564 42.360 40.800 -0.007 0.000 1.284 78 D HN 0.304 nan 8.370 nan 0.000 0.512 79 F N 2.501 122.394 119.950 -0.095 0.000 2.499 79 F HA 0.451 4.978 4.527 0.001 0.000 0.333 79 F C -0.892 174.819 175.800 -0.148 0.000 1.138 79 F CA -0.579 57.287 58.000 -0.223 0.000 0.945 79 F CB 1.044 39.825 39.000 -0.366 0.000 1.181 79 F HN 0.109 nan 8.300 nan 0.000 0.435 80 V N 2.666 122.234 119.914 -0.576 0.000 2.914 80 V HA 0.626 4.747 4.120 0.001 0.000 0.314 80 V C -1.169 174.649 176.094 -0.461 0.000 1.084 80 V CA -1.095 60.986 62.300 -0.366 0.000 0.963 80 V CB 1.912 33.616 31.823 -0.199 0.000 1.025 80 V HN 0.751 nan 8.190 nan 0.000 0.432 81 K N 1.904 122.149 120.400 -0.259 0.000 2.425 81 K HA 0.585 4.905 4.320 0.001 0.000 0.259 81 K C -1.124 175.403 176.600 -0.122 0.000 0.978 81 K CA -0.299 55.870 56.287 -0.196 0.000 0.883 81 K CB 1.350 33.777 32.500 -0.121 0.000 1.110 81 K HN 0.983 nan 8.250 nan 0.000 0.436 82 E N 3.665 123.799 120.200 -0.111 0.000 2.325 82 E HA 0.379 4.729 4.350 0.001 0.000 0.248 82 E C 0.214 176.783 176.600 -0.052 0.000 0.912 82 E CA 0.113 56.471 56.400 -0.070 0.000 0.782 82 E CB 0.936 30.598 29.700 -0.063 0.000 1.264 82 E HN 0.779 nan 8.360 nan 0.000 0.417 83 G N 3.959 112.736 108.800 -0.039 0.000 2.543 83 G HA2 -0.303 3.658 3.960 0.001 0.000 0.286 83 G HA3 -0.303 3.658 3.960 0.001 0.000 0.286 83 G C 0.350 175.233 174.900 -0.028 0.000 1.153 83 G CA 0.080 45.163 45.100 -0.028 0.000 0.968 83 G HN 0.528 nan 8.290 nan 0.000 0.544 84 L N 2.324 123.534 121.223 -0.022 0.000 2.592 84 L HA 0.281 4.621 4.340 0.001 0.000 0.227 84 L C 0.735 177.590 176.870 -0.024 0.000 1.127 84 L CA 0.547 55.377 54.840 -0.018 0.000 0.884 84 L CB -1.232 40.822 42.059 -0.009 0.000 1.065 84 L HN 0.385 nan 8.230 nan 0.000 0.457 85 N N 0.989 119.665 118.700 -0.040 0.000 2.362 85 N HA 0.285 5.025 4.740 0.001 0.000 0.298 85 N C -0.542 174.902 175.510 -0.110 0.000 1.048 85 N CA -0.111 52.906 53.050 -0.055 0.000 0.858 85 N CB 2.540 41.000 38.487 -0.044 0.000 1.218 85 N HN 0.076 nan 8.380 nan 0.000 0.488 86 E N 0.966 121.083 120.200 -0.137 0.000 2.278 86 E HA 0.631 4.982 4.350 0.001 0.000 0.272 86 E C -1.124 175.258 176.600 -0.363 0.000 0.890 86 E CA -0.787 55.439 56.400 -0.290 0.000 0.770 86 E CB 1.323 30.916 29.700 -0.179 0.000 1.212 86 E HN 0.729 nan 8.360 nan 0.000 0.415 87 G N 2.556 110.923 108.800 -0.722 0.000 2.342 87 G HA2 0.268 4.228 3.960 0.001 0.000 0.297 87 G HA3 0.268 4.228 3.960 0.001 0.000 0.297 87 G C -1.490 173.087 174.900 -0.540 0.000 1.313 87 G CA -0.991 43.808 45.100 -0.502 0.000 0.830 87 G HN 0.359 nan 8.290 nan 0.000 0.506 88 F N 0.691 120.674 119.950 0.056 0.000 2.410 88 F HA 0.615 5.142 4.527 0.000 0.000 0.334 88 F C 0.849 176.629 175.800 -0.034 0.000 1.134 88 F CA 0.383 58.414 58.000 0.051 0.000 1.227 88 F CB 1.512 40.533 39.000 0.035 0.000 1.194 88 F HN 0.377 nan 8.300 nan 0.000 0.571 89 K N 2.649 123.079 120.400 0.051 0.000 2.535 89 K HA 0.469 4.790 4.320 0.001 0.000 0.251 89 K C -2.016 174.517 176.600 -0.112 0.000 0.942 89 K CA -0.573 55.751 56.287 0.062 0.000 0.798 89 K CB 1.038 33.548 32.500 0.017 0.000 1.267 89 K HN 0.384 nan 8.250 nan 0.000 0.434 90 F N 1.546 121.473 119.950 -0.039 0.000 2.436 90 F HA 0.431 4.959 4.527 0.001 0.000 0.340 90 F C 0.483 176.228 175.800 -0.092 0.000 1.113 90 F CA -0.402 57.487 58.000 -0.186 0.000 1.022 90 F CB 2.354 40.983 39.000 -0.618 0.000 1.128 90 F HN 0.303 nan 8.300 nan 0.000 0.466 91 T N 2.941 117.537 114.554 0.070 0.000 2.893 91 T HA 0.388 4.739 4.350 0.001 0.000 0.291 91 T C -1.240 173.504 174.700 0.072 0.000 1.028 91 T CA -0.827 61.317 62.100 0.073 0.000 0.995 91 T CB 1.458 70.349 68.868 0.039 0.000 1.051 91 T HN 0.452 nan 8.240 nan 0.000 0.470 92 N N 1.924 120.675 118.700 0.085 0.000 2.310 92 N HA 0.354 5.094 4.740 0.001 0.000 0.292 92 N C -1.890 173.655 175.510 0.059 0.000 1.049 92 N CA -1.767 51.329 53.050 0.077 0.000 0.849 92 N CB 2.700 41.252 38.487 0.109 0.000 1.532 92 N HN 0.248 nan 8.380 nan 0.000 0.479 93 P HA -0.119 nan 4.420 nan 0.000 0.214 93 P C 0.859 178.180 177.300 0.035 0.000 1.163 93 P CA 1.293 64.412 63.100 0.033 0.000 0.883 93 P CB 0.585 32.298 31.700 0.023 0.000 0.788 94 N N -0.443 118.279 118.700 0.037 0.000 2.091 94 N HA -0.093 4.647 4.740 0.001 0.000 0.193 94 N C 0.682 176.219 175.510 0.044 0.000 1.021 94 N CA 0.614 53.686 53.050 0.036 0.000 0.862 94 N CB -0.226 38.283 38.487 0.037 0.000 1.018 94 N HN 0.018 nan 8.380 nan 0.000 0.429 95 V N 0.585 120.535 119.914 0.060 0.000 3.214 95 V HA 0.544 4.664 4.120 0.001 0.000 0.306 95 V C 0.522 176.649 176.094 0.055 0.000 1.078 95 V CA 0.030 62.369 62.300 0.064 0.000 1.077 95 V CB 1.480 33.360 31.823 0.094 0.000 1.121 95 V HN 0.404 nan 8.190 nan 0.000 0.468 96 K N 0.370 120.800 120.400 0.050 0.000 2.507 96 K HA 0.728 5.049 4.320 0.001 0.000 0.284 96 K C -0.721 175.903 176.600 0.040 0.000 1.038 96 K CA 0.069 56.381 56.287 0.042 0.000 0.903 96 K CB 1.223 33.742 32.500 0.031 0.000 1.531 96 K HN 0.923 nan 8.250 nan 0.000 0.430 97 D N 0.000 120.420 120.400 0.034 0.000 6.856 97 D HA 0.000 4.640 4.640 0.001 0.000 0.175 97 D CA 0.000 54.018 54.000 0.030 0.000 0.868 97 D CB 0.000 40.817 40.800 0.029 0.000 0.688 97 D HN 0.000 nan 8.370 nan 0.000 0.683