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_A 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 0.000 175.993 176.300 -0.511 0.000 1.140 1 M CA 0.000 54.568 55.300 -1.220 0.000 0.988 1 M CB 0.000 32.262 32.600 -0.563 0.000 1.302 2 S N -1.067 114.464 115.700 -0.280 0.000 3.084 2 S HA -0.100 4.370 4.470 0.000 0.000 0.277 2 S C -0.480 174.034 174.600 -0.143 0.000 1.295 2 S CA 1.087 59.193 58.200 -0.157 0.000 1.170 2 S CB -1.605 61.518 63.200 -0.128 0.000 1.412 2 S HN 0.783 nan 8.310 nan 0.000 0.669 3 I N 2.931 123.367 120.570 -0.223 0.000 2.321 3 I HA 0.456 4.626 4.170 0.000 0.000 0.291 3 I C 0.681 176.825 176.117 0.046 0.000 0.998 3 I CA 0.096 61.362 61.300 -0.057 0.000 1.227 3 I CB 1.631 39.646 38.000 0.024 0.000 1.368 3 I HN 0.465 nan 8.210 nan 0.000 0.466 4 T N 3.875 118.460 114.554 0.050 0.000 2.924 4 T HA 0.749 5.099 4.350 0.000 0.000 0.291 4 T C -0.732 173.995 174.700 0.045 0.000 1.045 4 T CA -0.832 61.300 62.100 0.054 0.000 1.015 4 T CB 2.282 71.165 68.868 0.024 0.000 1.103 4 T HN 0.183 nan 8.240 nan 0.000 0.496 5 L N 2.297 123.546 121.223 0.042 0.000 2.362 5 L HA 0.646 4.987 4.340 0.000 0.000 0.271 5 L C 0.670 177.557 176.870 0.029 0.000 1.002 5 L CA -0.352 54.506 54.840 0.029 0.000 0.818 5 L CB 2.157 44.236 42.059 0.034 0.000 1.298 5 L HN 1.087 nan 8.230 nan 0.000 0.420 6 S N 0.359 116.078 115.700 0.032 0.000 2.614 6 S HA 0.211 4.681 4.470 0.000 0.000 0.265 6 S C 0.625 175.247 174.600 0.035 0.000 1.303 6 S CA -0.551 57.668 58.200 0.032 0.000 1.000 6 S CB 0.738 63.959 63.200 0.035 0.000 0.935 6 S HN 0.604 nan 8.310 nan 0.000 0.551 7 D N 1.735 122.151 120.400 0.027 0.000 2.126 7 D HA -0.157 4.483 4.640 0.000 0.000 0.190 7 D C 2.346 178.660 176.300 0.023 0.000 1.001 7 D CA 2.209 56.221 54.000 0.021 0.000 0.841 7 D CB -0.949 39.860 40.800 0.015 0.000 0.949 7 D HN 0.752 nan 8.370 nan 0.000 0.446 8 S N 0.744 116.466 115.700 0.038 0.000 2.382 8 S HA -0.089 4.381 4.470 0.000 0.000 0.228 8 S C 2.150 176.756 174.600 0.011 0.000 1.027 8 S CA 1.303 59.530 58.200 0.045 0.000 0.991 8 S CB -0.370 62.901 63.200 0.117 0.000 0.823 8 S HN 0.321 nan 8.310 nan 0.000 0.469 9 A N 2.239 125.105 122.820 0.077 0.000 1.872 9 A HA 0.387 4.707 4.320 0.000 0.000 0.214 9 A C 2.551 180.198 177.584 0.106 0.000 1.187 9 A CA 1.551 53.672 52.037 0.141 0.000 0.614 9 A CB -1.476 17.657 19.000 0.222 0.000 0.826 9 A HN 0.770 nan 8.150 nan 0.000 0.442 10 A N 0.097 122.952 122.820 0.058 0.000 1.883 10 A HA 0.106 4.427 4.320 0.000 0.000 0.217 10 A C 2.539 180.135 177.584 0.019 0.000 1.186 10 A CA 2.352 54.410 52.037 0.035 0.000 0.624 10 A CB -1.185 17.826 19.000 0.019 0.000 0.822 10 A HN 1.109 nan 8.150 nan 0.000 0.444 11 A N -0.362 122.453 122.820 -0.007 0.000 1.892 11 A HA -0.233 4.087 4.320 0.000 0.000 0.218 11 A C 2.210 179.760 177.584 -0.057 0.000 1.188 11 A CA 2.405 54.422 52.037 -0.034 0.000 0.631 11 A CB -0.490 18.482 19.000 -0.046 0.000 0.822 11 A HN 0.467 nan 8.150 nan 0.000 0.447 12 R N -0.430 119.992 120.500 -0.128 0.000 2.081 12 R HA -0.063 4.277 4.340 0.000 0.000 0.235 12 R C 1.886 178.297 176.300 0.185 0.000 1.131 12 R CA 1.895 57.877 56.100 -0.196 0.000 0.960 12 R CB -0.911 28.929 30.300 -0.766 0.000 0.856 12 R HN 0.295 nan 8.270 nan 0.000 0.436 13 V N 1.255 121.296 119.914 0.211 0.000 2.307 13 V HA -0.220 3.900 4.120 0.000 0.000 0.245 13 V C 1.840 178.068 176.094 0.224 0.000 1.045 13 V CA 1.992 64.445 62.300 0.255 0.000 1.024 13 V CB -0.610 31.273 31.823 0.101 0.000 0.651 13 V HN 0.379 nan 8.190 nan 0.000 0.449 14 N N 0.172 118.937 118.700 0.108 0.000 2.120 14 N HA -0.149 4.591 4.740 0.000 0.000 0.188 14 N C 1.919 177.466 175.510 0.061 0.000 1.024 14 N CA 1.984 55.074 53.050 0.067 0.000 0.852 14 N CB -0.609 37.889 38.487 0.018 0.000 1.003 14 N HN 0.456 nan 8.380 nan 0.000 0.424 15 T N 1.184 115.753 114.554 0.025 0.000 2.607 15 T HA -0.138 4.212 4.350 0.000 0.000 0.267 15 T C 1.794 176.485 174.700 -0.015 0.000 1.049 15 T CA 1.254 63.324 62.100 -0.051 0.000 1.162 15 T CB -0.597 68.173 68.868 -0.163 0.000 0.863 15 T HN 0.150 nan 8.240 nan 0.000 0.424 16 F N 0.990 120.987 119.950 0.078 0.000 2.091 16 F HA -0.088 4.439 4.527 -0.000 0.000 0.299 16 F C 2.254 178.129 175.800 0.127 0.000 1.103 16 F CA 1.122 59.238 58.000 0.193 0.000 1.228 16 F CB -0.588 38.648 39.000 0.393 0.000 0.984 16 F HN 0.074 nan 8.300 nan 0.000 0.477 17 L N -0.788 120.620 121.223 0.309 0.000 2.131 17 L HA -0.226 4.115 4.340 0.000 0.000 0.210 17 L C 2.605 179.481 176.870 0.010 0.000 1.092 17 L CA 1.024 55.925 54.840 0.101 0.000 0.759 17 L CB -0.919 41.199 42.059 0.099 0.000 0.903 17 L HN 0.164 nan 8.230 nan 0.000 0.435 18 A N 0.173 123.004 122.820 0.019 0.000 1.854 18 A HA -0.164 4.157 4.320 0.000 0.000 0.214 18 A C 2.063 179.629 177.584 -0.030 0.000 1.192 18 A CA 1.574 53.602 52.037 -0.014 0.000 0.611 18 A CB -0.498 18.491 19.000 -0.019 0.000 0.832 18 A HN 0.388 nan 8.150 nan 0.000 0.442 19 N N -0.245 118.435 118.700 -0.033 0.000 2.149 19 N HA -0.162 4.579 4.740 0.000 0.000 0.188 19 N C 1.777 177.262 175.510 -0.042 0.000 1.019 19 N CA 1.455 54.480 53.050 -0.042 0.000 0.857 19 N CB -0.464 37.987 38.487 -0.059 0.000 0.997 19 N HN 0.564 nan 8.380 nan 0.000 0.426 20 R N -0.214 120.249 120.500 -0.062 0.000 2.096 20 R HA -0.072 4.269 4.340 0.000 0.000 0.235 20 R C 1.114 177.354 176.300 -0.101 0.000 1.127 20 R CA 1.430 57.457 56.100 -0.122 0.000 0.968 20 R CB -0.141 29.980 30.300 -0.299 0.000 0.861 20 R HN 0.365 nan 8.270 nan 0.000 0.440 21 G N 0.062 108.815 108.800 -0.080 0.000 2.195 21 G HA2 -0.313 3.647 3.960 0.000 0.000 0.246 21 G HA3 -0.313 3.647 3.960 0.000 0.000 0.246 21 G C -0.292 174.575 174.900 -0.054 0.000 0.984 21 G CA 0.581 45.648 45.100 -0.055 0.000 0.633 21 G HN 0.518 nan 8.290 nan 0.000 0.525 22 K N -1.542 118.810 120.400 -0.080 0.000 2.579 22 K HA 0.735 5.056 4.320 0.000 0.000 0.284 22 K C -0.199 176.354 176.600 -0.078 0.000 0.990 22 K CA -0.440 55.812 56.287 -0.058 0.000 0.880 22 K CB 1.701 34.173 32.500 -0.045 0.000 1.488 22 K HN 1.845 nan 8.250 nan 0.000 0.425 23 G N 0.178 108.971 108.800 -0.012 0.000 2.379 23 G HA2 0.043 4.003 3.960 0.000 0.000 0.609 23 G HA3 0.043 4.003 3.960 0.000 0.000 0.609 23 G C -0.910 174.056 174.900 0.109 0.000 1.484 23 G CA -0.532 44.587 45.100 0.032 0.000 0.921 23 G HN 0.561 nan 8.290 nan 0.000 0.658 24 F N 1.525 121.479 119.950 0.005 0.000 2.234 24 F HA 0.435 4.963 4.527 0.000 0.000 0.296 24 F C 1.639 177.444 175.800 0.010 0.000 1.089 24 F CA 2.785 60.787 58.000 0.003 0.000 1.343 24 F CB 0.192 39.190 39.000 -0.004 0.000 1.040 24 F HN 1.522 nan 8.300 nan 0.000 0.498 25 G N -0.143 108.673 108.800 0.026 0.000 2.534 25 G HA2 0.244 4.204 3.960 0.000 0.000 0.142 25 G HA3 0.244 4.204 3.960 0.000 0.000 0.142 25 G C -2.045 172.886 174.900 0.053 0.000 1.178 25 G CA -0.300 44.765 45.100 -0.058 0.000 1.037 25 G HN 0.242 nan 8.290 nan 0.000 0.474 26 L N 1.056 122.248 121.223 -0.051 0.000 2.322 26 L HA 0.861 5.201 4.340 0.000 0.000 0.281 26 L C 0.282 177.095 176.870 -0.096 0.000 1.014 26 L CA -0.768 54.015 54.840 -0.096 0.000 0.815 26 L CB 1.709 43.673 42.059 -0.159 0.000 1.247 26 L HN 0.689 nan 8.230 nan 0.000 0.421 27 R N 4.480 124.926 120.500 -0.089 0.000 2.255 27 R HA 0.575 4.916 4.340 0.000 0.000 0.326 27 R C -1.546 174.723 176.300 -0.050 0.000 0.986 27 R CA -0.722 55.346 56.100 -0.054 0.000 0.847 27 R CB 0.799 31.087 30.300 -0.020 0.000 1.111 27 R HN 0.579 nan 8.270 nan 0.000 0.452 28 L N 3.787 125.012 121.223 0.005 0.000 2.289 28 L HA 0.611 4.951 4.340 0.000 0.000 0.285 28 L C 0.537 177.467 176.870 0.100 0.000 1.049 28 L CA 0.229 55.121 54.840 0.087 0.000 0.804 28 L CB 1.633 43.790 42.059 0.164 0.000 1.195 28 L HN 0.885 nan 8.230 nan 0.000 0.428 29 G N 2.121 110.975 108.800 0.090 0.000 2.921 29 G HA2 0.756 4.716 3.960 0.000 0.000 0.291 29 G HA3 0.756 4.716 3.960 0.000 0.000 0.291 29 G C -1.829 173.091 174.900 0.033 0.000 1.370 29 G CA -0.488 44.650 45.100 0.063 0.000 0.847 29 G HN 0.363 nan 8.290 nan 0.000 0.532 30 V N 0.004 119.890 119.914 -0.046 0.000 2.969 30 V HA 0.800 4.921 4.120 0.000 0.000 0.304 30 V C -0.795 175.178 176.094 -0.202 0.000 1.192 30 V CA -0.779 61.415 62.300 -0.175 0.000 0.962 30 V CB 2.354 34.036 31.823 -0.235 0.000 1.045 30 V HN 1.227 nan 8.190 nan 0.000 0.428 31 R N 0.881 121.234 120.500 -0.245 0.000 2.734 31 R HA 0.690 5.030 4.340 0.000 0.000 0.271 31 R C -0.853 175.314 176.300 -0.222 0.000 1.021 31 R CA -0.635 55.345 56.100 -0.199 0.000 0.893 31 R CB 1.683 31.904 30.300 -0.132 0.000 1.244 31 R HN 0.636 nan 8.270 nan 0.000 0.464 32 T N -0.942 113.505 114.554 -0.177 0.000 2.851 32 T HA 0.084 4.435 4.350 0.000 0.000 0.298 32 T C 0.651 175.273 174.700 -0.130 0.000 0.977 32 T CA -0.322 61.682 62.100 -0.160 0.000 1.126 32 T CB 1.563 70.357 68.868 -0.124 0.000 0.916 32 T HN 0.598 nan 8.240 nan 0.000 0.529 33 S N 2.161 117.782 115.700 -0.131 0.000 2.425 33 S HA 0.422 4.892 4.470 0.000 0.000 0.225 33 S C 0.941 175.495 174.600 -0.076 0.000 1.024 33 S CA 0.484 58.622 58.200 -0.103 0.000 0.951 33 S CB -0.652 62.482 63.200 -0.109 0.000 0.796 33 S HN 1.564 nan 8.310 nan 0.000 0.498 34 G N -1.190 107.565 108.800 -0.075 0.000 2.414 34 G HA2 0.259 4.219 3.960 0.000 0.000 0.213 34 G HA3 0.259 4.219 3.960 0.000 0.000 0.213 34 G C 0.153 175.022 174.900 -0.052 0.000 1.444 34 G CA -0.566 44.500 45.100 -0.057 0.000 1.076 34 G HN 0.381 nan 8.290 nan 0.000 0.638 35 C N 0.417 119.687 119.300 -0.049 0.000 5.885 35 C HA -0.261 4.199 4.460 0.000 0.000 0.328 35 C C 1.925 176.889 174.990 -0.042 0.000 2.433 35 C CA 2.500 61.494 59.018 -0.040 0.000 2.197 35 C CB -1.391 26.330 27.740 -0.031 0.000 3.236 35 C HN 2.527 nan 8.230 nan 0.000 0.260 36 S N 0.369 116.041 115.700 -0.046 0.000 2.399 36 S HA 0.598 5.068 4.470 0.000 0.000 0.198 36 S C -0.432 174.132 174.600 -0.061 0.000 1.294 36 S CA 0.637 58.809 58.200 -0.046 0.000 1.237 36 S CB 0.857 64.038 63.200 -0.032 0.000 1.286 36 S HN 1.916 nan 8.310 nan 0.000 0.404 37 G N 1.014 109.763 108.800 -0.084 0.000 2.759 37 G HA2 0.629 4.590 3.960 0.000 0.000 0.297 37 G HA3 0.629 4.590 3.960 0.000 0.000 0.297 37 G C -1.604 173.199 174.900 -0.162 0.000 1.434 37 G CA -0.737 44.297 45.100 -0.110 0.000 0.980 37 G HN 0.397 nan 8.290 nan 0.000 0.531 38 M N 1.677 121.147 119.600 -0.216 0.000 2.393 38 M HA 0.767 5.247 4.480 0.000 0.000 0.316 38 M C -0.200 175.876 176.300 -0.375 0.000 1.087 38 M CA -0.321 54.786 55.300 -0.321 0.000 0.937 38 M CB 2.115 34.477 32.600 -0.396 0.000 1.668 38 M HN 0.845 nan 8.290 nan 0.000 0.438 39 A N 3.950 126.553 122.820 -0.362 0.000 2.331 39 A HA 0.637 4.957 4.320 0.000 0.000 0.320 39 A C -1.608 175.728 177.584 -0.414 0.000 1.138 39 A CA -0.481 51.344 52.037 -0.354 0.000 0.790 39 A CB 0.467 19.352 19.000 -0.193 0.000 1.206 39 A HN 0.826 nan 8.150 nan 0.000 0.470 40 Y N 1.184 121.251 120.300 -0.387 0.000 2.411 40 Y HA 0.370 4.920 4.550 0.000 0.000 0.333 40 Y C 0.593 176.268 175.900 -0.375 0.000 1.186 40 Y CA 0.367 58.121 58.100 -0.576 0.000 1.381 40 Y CB 0.959 38.553 38.460 -1.444 0.000 1.273 40 Y HN 0.393 nan 8.280 nan 0.000 0.546 41 V N 5.173 125.052 119.914 -0.059 0.000 2.735 41 V HA 0.442 4.562 4.120 0.000 0.000 0.310 41 V C -0.716 175.388 176.094 0.016 0.000 1.061 41 V CA -1.026 61.261 62.300 -0.021 0.000 0.913 41 V CB 2.156 33.953 31.823 -0.045 0.000 1.005 41 V HN 0.556 nan 8.190 nan 0.000 0.428 42 L N 4.349 125.549 121.223 -0.039 0.000 2.341 42 L HA 0.705 5.045 4.340 0.000 0.000 0.278 42 L C -0.423 176.297 176.870 -0.251 0.000 1.005 42 L CA -0.346 54.391 54.840 -0.173 0.000 0.818 42 L CB 2.001 43.848 42.059 -0.354 0.000 1.259 42 L HN 0.640 nan 8.230 nan 0.000 0.418 43 E N 1.467 121.507 120.200 -0.266 0.000 2.413 43 E HA 0.471 4.821 4.350 0.000 0.000 0.277 43 E C -1.468 174.965 176.600 -0.277 0.000 0.958 43 E CA -0.749 55.494 56.400 -0.261 0.000 0.779 43 E CB 2.683 32.327 29.700 -0.094 0.000 1.278 43 E HN 0.226 nan 8.360 nan 0.000 0.456 44 F N 0.710 120.620 119.950 -0.067 0.000 2.410 44 F HA 0.349 4.877 4.527 0.001 0.000 0.334 44 F C 0.137 175.935 175.800 -0.005 0.000 1.134 44 F CA -0.458 57.520 58.000 -0.037 0.000 1.227 44 F CB 0.869 39.860 39.000 -0.015 0.000 1.194 44 F HN 0.042 nan 8.300 nan 0.000 0.571 45 V N 1.866 121.933 119.914 0.255 0.000 2.588 45 V HA 0.222 4.343 4.120 0.000 0.000 0.304 45 V C -0.418 175.791 176.094 0.192 0.000 1.042 45 V CA -0.750 61.658 62.300 0.180 0.000 0.877 45 V CB 1.717 33.652 31.823 0.187 0.000 0.996 45 V HN 0.734 nan 8.190 nan 0.000 0.425 46 D N 1.189 121.661 120.400 0.119 0.000 2.379 46 D HA 0.147 4.787 4.640 0.000 0.000 0.218 46 D C 0.293 176.608 176.300 0.026 0.000 1.006 46 D CA 0.551 54.607 54.000 0.093 0.000 0.893 46 D CB 1.033 41.859 40.800 0.043 0.000 1.019 46 D HN 0.463 nan 8.370 nan 0.000 0.503 47 E N 1.067 121.252 120.200 -0.025 0.000 2.281 47 E HA 0.330 4.680 4.350 0.000 0.000 0.266 47 E C -2.632 173.891 176.600 -0.129 0.000 0.893 47 E CA -1.953 54.369 56.400 -0.130 0.000 0.798 47 E CB 2.563 32.211 29.700 -0.087 0.000 1.245 47 E HN -0.120 nan 8.360 nan 0.000 0.410 48 P HA 0.023 nan 4.420 nan 0.000 0.267 48 P C 0.026 177.266 177.300 -0.101 0.000 1.205 48 P CA 0.076 63.086 63.100 -0.151 0.000 0.765 48 P CB 0.371 31.930 31.700 -0.235 0.000 0.828 49 T N 1.255 115.780 114.554 -0.049 0.000 2.828 49 T HA 0.227 4.577 4.350 0.000 0.000 0.290 49 T C -1.735 172.949 174.700 -0.027 0.000 1.019 49 T CA -1.560 60.520 62.100 -0.033 0.000 1.031 49 T CB 0.214 69.075 68.868 -0.012 0.000 1.001 49 T HN 0.137 nan 8.240 nan 0.000 0.531 50 P HA 0.032 nan 4.420 nan 0.000 0.222 50 P C 0.959 178.260 177.300 0.002 0.000 1.147 50 P CA 0.673 63.766 63.100 -0.012 0.000 0.790 50 P CB 0.020 31.713 31.700 -0.010 0.000 0.780 51 E N -0.709 119.495 120.200 0.007 0.000 2.274 51 E HA -0.047 4.303 4.350 0.000 0.000 0.194 51 E C 0.456 177.074 176.600 0.030 0.000 0.996 51 E CA 0.666 57.078 56.400 0.019 0.000 0.840 51 E CB -0.617 29.096 29.700 0.020 0.000 0.772 51 E HN 0.342 nan 8.360 nan 0.000 0.491 52 D N -0.129 120.285 120.400 0.025 0.000 2.344 52 D HA 0.131 4.771 4.640 0.000 0.000 0.244 52 D C 0.105 176.439 176.300 0.058 0.000 1.134 52 D CA -0.037 53.987 54.000 0.040 0.000 0.930 52 D CB 0.956 41.770 40.800 0.024 0.000 1.175 52 D HN -0.095 nan 8.370 nan 0.000 0.437 53 I N 1.419 122.045 120.570 0.094 0.000 2.441 53 I HA 0.278 4.449 4.170 0.000 0.000 0.295 53 I C -0.201 176.007 176.117 0.151 0.000 0.994 53 I CA -0.708 60.677 61.300 0.142 0.000 1.144 53 I CB 1.678 39.792 38.000 0.189 0.000 1.314 53 I HN -0.016 nan 8.210 nan 0.000 0.445 54 V N 7.205 127.217 119.914 0.164 0.000 2.604 54 V HA 0.610 4.730 4.120 0.000 0.000 0.305 54 V C -0.456 175.758 176.094 0.200 0.000 1.043 54 V CA -0.534 61.825 62.300 0.098 0.000 0.888 54 V CB 1.799 33.716 31.823 0.157 0.000 0.995 54 V HN 0.692 nan 8.190 nan 0.000 0.429 55 F N 0.926 120.921 119.950 0.075 0.000 2.923 55 F HA 0.864 5.391 4.527 0.001 0.000 0.323 55 F C -0.766 175.044 175.800 0.018 0.000 1.189 55 F CA -1.188 56.838 58.000 0.043 0.000 0.930 55 F CB 1.901 40.920 39.000 0.033 0.000 1.414 55 F HN 0.455 nan 8.300 nan 0.000 0.496 56 E N 0.288 120.677 120.200 0.315 0.000 2.275 56 E HA 0.451 4.801 4.350 0.000 0.000 0.270 56 E C -2.354 174.348 176.600 0.170 0.000 0.882 56 E CA -0.554 55.926 56.400 0.133 0.000 0.758 56 E CB 2.067 31.805 29.700 0.065 0.000 1.195 56 E HN 0.700 nan 8.360 nan 0.000 0.419 57 D N 2.548 123.012 120.400 0.107 0.000 2.879 57 D HA 0.229 4.869 4.640 0.000 0.000 0.236 57 D C -1.000 175.320 176.300 0.034 0.000 1.171 57 D CA -0.375 53.673 54.000 0.081 0.000 0.868 57 D CB 0.905 41.768 40.800 0.105 0.000 1.598 57 D HN 0.405 nan 8.370 nan 0.000 0.497 58 K N 2.362 122.777 120.400 0.024 0.000 3.156 58 K HA -0.162 4.159 4.320 0.000 0.000 0.266 58 K C 0.601 177.199 176.600 -0.004 0.000 0.966 58 K CA 0.815 57.108 56.287 0.010 0.000 0.719 58 K CB -2.266 30.241 32.500 0.012 0.000 1.333 58 K HN 1.022 nan 8.250 nan 0.000 0.468 59 G N -0.528 108.266 108.800 -0.010 0.000 2.393 59 G HA2 -0.254 3.706 3.960 0.000 0.000 0.299 59 G HA3 -0.254 3.706 3.960 0.000 0.000 0.299 59 G C 0.031 174.897 174.900 -0.056 0.000 0.990 59 G CA 0.283 45.364 45.100 -0.032 0.000 1.118 59 G HN 0.352 nan 8.290 nan 0.000 0.513 60 V N 1.112 120.987 119.914 -0.066 0.000 2.577 60 V HA 0.393 4.513 4.120 0.000 0.000 0.303 60 V C 0.059 176.052 176.094 -0.168 0.000 1.042 60 V CA -1.596 60.640 62.300 -0.106 0.000 0.872 60 V CB 2.015 33.798 31.823 -0.067 0.000 0.998 60 V HN 0.276 nan 8.190 nan 0.000 0.423 61 K N 3.638 123.866 120.400 -0.287 0.000 2.378 61 K HA 0.365 4.685 4.320 0.000 0.000 0.288 61 K C -0.501 175.899 176.600 -0.333 0.000 1.057 61 K CA -0.094 55.968 56.287 -0.375 0.000 0.971 61 K CB 1.396 33.423 32.500 -0.790 0.000 0.975 61 K HN 0.446 nan 8.250 nan 0.000 0.475 62 V N 4.009 123.637 119.914 -0.477 0.000 2.394 62 V HA 0.221 4.341 4.120 0.000 0.000 0.282 62 V C 0.119 175.822 176.094 -0.652 0.000 1.031 62 V CA -0.967 60.959 62.300 -0.622 0.000 0.881 62 V CB 1.659 32.979 31.823 -0.839 0.000 0.982 62 V HN 0.356 nan 8.190 nan 0.000 0.451 63 V N 5.776 125.523 119.914 -0.278 0.000 2.398 63 V HA 0.553 4.673 4.120 0.000 0.000 0.286 63 V C -0.214 175.852 176.094 -0.046 0.000 1.026 63 V CA -0.496 61.736 62.300 -0.113 0.000 0.868 63 V CB 1.735 33.575 31.823 0.028 0.000 0.982 63 V HN 0.601 nan 8.190 nan 0.000 0.443 64 V N 3.405 123.343 119.914 0.040 0.000 2.577 64 V HA 0.296 4.417 4.120 0.000 0.000 0.303 64 V C -0.261 175.906 176.094 0.121 0.000 1.042 64 V CA -0.789 61.588 62.300 0.129 0.000 0.872 64 V CB 2.010 33.998 31.823 0.274 0.000 0.998 64 V HN 0.987 nan 8.190 nan 0.000 0.423 65 D N 3.422 123.882 120.400 0.100 0.000 2.525 65 D HA 0.175 4.815 4.640 0.000 0.000 0.235 65 D C 1.435 177.797 176.300 0.102 0.000 1.137 65 D CA 1.268 55.321 54.000 0.088 0.000 0.868 65 D CB 1.543 42.391 40.800 0.080 0.000 1.180 65 D HN 0.663 nan 8.370 nan 0.000 0.465 66 G N 3.051 111.899 108.800 0.080 0.000 2.440 66 G HA2 -0.299 3.662 3.960 0.000 0.000 0.218 66 G HA3 -0.299 3.662 3.960 0.000 0.000 0.218 66 G C 1.342 176.278 174.900 0.060 0.000 1.154 66 G CA 0.575 45.717 45.100 0.069 0.000 0.767 66 G HN 0.522 nan 8.290 nan 0.000 0.552 67 K N 0.415 120.858 120.400 0.071 0.000 2.280 67 K HA 0.009 4.329 4.320 0.000 0.000 0.202 67 K C 2.408 179.103 176.600 0.160 0.000 1.047 67 K CA 1.084 57.423 56.287 0.087 0.000 0.942 67 K CB 0.041 32.600 32.500 0.098 0.000 0.739 67 K HN 0.235 nan 8.250 nan 0.000 0.457 68 S N 0.623 116.446 115.700 0.206 0.000 2.575 68 S HA 0.031 4.501 4.470 0.000 0.000 0.215 68 S C 1.261 176.015 174.600 0.257 0.000 0.966 68 S CA -0.031 58.396 58.200 0.379 0.000 0.911 68 S CB 0.097 63.472 63.200 0.293 0.000 0.780 68 S HN 0.138 nan 8.310 nan 0.000 0.514 69 L N 2.953 124.230 121.223 0.091 0.000 2.201 69 L HA -0.112 4.229 4.340 0.000 0.000 0.212 69 L C 2.368 179.205 176.870 -0.056 0.000 1.105 69 L CA 1.645 56.515 54.840 0.050 0.000 0.775 69 L CB -0.762 41.319 42.059 0.036 0.000 0.913 69 L HN 0.424 nan 8.230 nan 0.000 0.440 70 Q N -1.571 118.079 119.800 -0.249 0.000 2.096 70 Q HA -0.239 4.101 4.340 0.000 0.000 0.204 70 Q C 2.024 177.827 176.000 -0.328 0.000 0.982 70 Q CA 2.224 57.798 55.803 -0.382 0.000 0.850 70 Q CB -0.949 27.423 28.738 -0.609 0.000 0.901 70 Q HN 0.484 nan 8.270 nan 0.000 0.422 71 F N 0.742 120.717 119.950 0.042 0.000 2.259 71 F HA 0.055 4.582 4.527 0.000 0.000 0.298 71 F C 1.844 177.717 175.800 0.121 0.000 1.088 71 F CA 0.555 58.590 58.000 0.057 0.000 1.358 71 F CB -0.103 38.912 39.000 0.024 0.000 1.040 71 F HN -0.046 nan 8.300 nan 0.000 0.505 72 L N -1.074 120.318 121.223 0.281 0.000 2.477 72 L HA 0.083 4.423 4.340 0.000 0.000 0.220 72 L C 0.251 177.208 176.870 0.145 0.000 1.106 72 L CA -0.046 54.950 54.840 0.260 0.000 0.851 72 L CB -0.294 41.931 42.059 0.277 0.000 0.994 72 L HN -0.109 nan 8.230 nan 0.000 0.462 73 D N 0.763 121.206 120.400 0.071 0.000 2.493 73 D HA 0.216 4.857 4.640 0.000 0.000 0.240 73 D C 1.188 177.498 176.300 0.018 0.000 1.142 73 D CA 1.512 55.514 54.000 0.003 0.000 0.872 73 D CB 1.097 41.874 40.800 -0.037 0.000 1.173 73 D HN 0.290 nan 8.370 nan 0.000 0.467 74 G N 2.420 111.217 108.800 -0.005 0.000 2.195 74 G HA2 -0.253 3.707 3.960 0.000 0.000 0.246 74 G HA3 -0.253 3.707 3.960 0.000 0.000 0.246 74 G C 0.634 175.552 174.900 0.030 0.000 0.984 74 G CA 0.319 45.424 45.100 0.008 0.000 0.633 74 G HN 0.626 nan 8.290 nan 0.000 0.525 75 T N 2.012 116.596 114.554 0.050 0.000 2.888 75 T HA 0.413 4.764 4.350 0.000 0.000 0.301 75 T C 0.110 174.827 174.700 0.028 0.000 1.001 75 T CA 0.497 62.631 62.100 0.056 0.000 1.147 75 T CB 1.373 70.294 68.868 0.089 0.000 0.931 75 T HN 0.243 nan 8.240 nan 0.000 0.541 76 Q N 2.667 122.471 119.800 0.007 0.000 2.368 76 Q HA 0.307 4.647 4.340 0.000 0.000 0.263 76 Q C -1.033 174.916 176.000 -0.084 0.000 1.009 76 Q CA -0.815 54.978 55.803 -0.016 0.000 0.818 76 Q CB 1.437 30.173 28.738 -0.004 0.000 1.239 76 Q HN 0.472 nan 8.270 nan 0.000 0.464 77 L N 4.332 125.477 121.223 -0.130 0.000 2.315 77 L HA 0.270 4.610 4.340 0.000 0.000 0.283 77 L C -0.462 176.357 176.870 -0.086 0.000 1.089 77 L CA 0.482 55.162 54.840 -0.267 0.000 0.833 77 L CB 0.608 42.483 42.059 -0.306 0.000 1.170 77 L HN 0.425 nan 8.230 nan 0.000 0.442 78 D N 3.549 123.908 120.400 -0.068 0.000 2.374 78 D HA 0.366 5.006 4.640 0.000 0.000 0.239 78 D C -1.610 174.753 176.300 0.105 0.000 0.991 78 D CA -0.250 53.767 54.000 0.027 0.000 0.960 78 D CB 1.577 42.373 40.800 -0.007 0.000 1.284 78 D HN 0.299 nan 8.370 nan 0.000 0.512 79 F N 2.551 122.438 119.950 -0.105 0.000 2.477 79 F HA 0.467 4.994 4.527 0.000 0.000 0.335 79 F C -0.875 174.832 175.800 -0.155 0.000 1.130 79 F CA -0.561 57.295 58.000 -0.240 0.000 0.948 79 F CB 1.080 39.844 39.000 -0.392 0.000 1.154 79 F HN 0.116 nan 8.300 nan 0.000 0.439 80 V N 2.683 122.251 119.914 -0.578 0.000 2.914 80 V HA 0.620 4.740 4.120 0.000 0.000 0.314 80 V C -1.190 174.634 176.094 -0.450 0.000 1.084 80 V CA -1.103 60.981 62.300 -0.360 0.000 0.963 80 V CB 1.907 33.612 31.823 -0.197 0.000 1.025 80 V HN 0.756 nan 8.190 nan 0.000 0.432 81 K N 1.934 122.185 120.400 -0.249 0.000 2.367 81 K HA 0.582 4.903 4.320 0.000 0.000 0.263 81 K C -1.114 175.415 176.600 -0.118 0.000 1.000 81 K CA -0.291 55.883 56.287 -0.187 0.000 0.891 81 K CB 1.331 33.764 32.500 -0.113 0.000 1.117 81 K HN 0.982 nan 8.250 nan 0.000 0.443 82 E N 3.648 123.783 120.200 -0.108 0.000 2.325 82 E HA 0.376 4.726 4.350 0.000 0.000 0.248 82 E C 0.225 176.795 176.600 -0.051 0.000 0.912 82 E CA 0.105 56.464 56.400 -0.069 0.000 0.782 82 E CB 0.935 30.598 29.700 -0.063 0.000 1.264 82 E HN 0.776 nan 8.360 nan 0.000 0.417 83 G N 3.966 112.743 108.800 -0.038 0.000 2.565 83 G HA2 -0.302 3.658 3.960 0.000 0.000 0.295 83 G HA3 -0.302 3.658 3.960 0.000 0.000 0.295 83 G C 0.335 175.219 174.900 -0.027 0.000 1.165 83 G CA 0.086 45.169 45.100 -0.027 0.000 0.977 83 G HN 0.530 nan 8.290 nan 0.000 0.546 84 L N 2.334 123.544 121.223 -0.021 0.000 2.592 84 L HA 0.289 4.629 4.340 0.000 0.000 0.227 84 L C 0.687 177.543 176.870 -0.023 0.000 1.127 84 L CA 0.517 55.347 54.840 -0.017 0.000 0.884 84 L CB -1.234 40.820 42.059 -0.008 0.000 1.065 84 L HN 0.382 nan 8.230 nan 0.000 0.457 85 N N 0.986 119.663 118.700 -0.040 0.000 2.362 85 N HA 0.285 5.025 4.740 0.000 0.000 0.298 85 N C -0.561 174.884 175.510 -0.109 0.000 1.048 85 N CA -0.114 52.903 53.050 -0.055 0.000 0.858 85 N CB 2.553 41.014 38.487 -0.045 0.000 1.218 85 N HN 0.083 nan 8.380 nan 0.000 0.488 86 E N 1.008 121.127 120.200 -0.135 0.000 2.278 86 E HA 0.653 5.003 4.350 0.000 0.000 0.272 86 E C -1.063 175.320 176.600 -0.363 0.000 0.890 86 E CA -0.802 55.426 56.400 -0.286 0.000 0.770 86 E CB 1.415 31.013 29.700 -0.170 0.000 1.212 86 E HN 0.723 nan 8.360 nan 0.000 0.415 87 G N 2.493 110.848 108.800 -0.743 0.000 2.342 87 G HA2 0.245 4.205 3.960 0.000 0.000 0.297 87 G HA3 0.245 4.205 3.960 0.000 0.000 0.297 87 G C -1.491 173.060 174.900 -0.583 0.000 1.313 87 G CA -1.006 43.772 45.100 -0.536 0.000 0.830 87 G HN 0.364 nan 8.290 nan 0.000 0.506 88 F N 0.704 120.668 119.950 0.022 0.000 2.450 88 F HA 0.607 5.134 4.527 0.000 0.000 0.339 88 F C 0.861 176.631 175.800 -0.050 0.000 1.146 88 F CA 0.419 58.435 58.000 0.027 0.000 1.267 88 F CB 1.487 40.497 39.000 0.016 0.000 1.178 88 F HN 0.387 nan 8.300 nan 0.000 0.585 89 K N 2.694 123.120 120.400 0.043 0.000 2.513 89 K HA 0.476 4.796 4.320 0.000 0.000 0.251 89 K C -1.990 174.549 176.600 -0.101 0.000 0.939 89 K CA -0.569 55.753 56.287 0.058 0.000 0.793 89 K CB 1.012 33.520 32.500 0.015 0.000 1.241 89 K HN 0.376 nan 8.250 nan 0.000 0.431 90 F N 1.519 121.445 119.950 -0.040 0.000 2.421 90 F HA 0.437 4.964 4.527 0.000 0.000 0.337 90 F C 0.499 176.245 175.800 -0.090 0.000 1.105 90 F CA -0.411 57.478 58.000 -0.184 0.000 1.049 90 F CB 2.345 40.972 39.000 -0.621 0.000 1.139 90 F HN 0.305 nan 8.300 nan 0.000 0.479 91 T N 2.879 117.479 114.554 0.077 0.000 2.893 91 T HA 0.383 4.734 4.350 0.000 0.000 0.291 91 T C -1.237 173.508 174.700 0.075 0.000 1.028 91 T CA -0.829 61.317 62.100 0.076 0.000 0.995 91 T CB 1.463 70.356 68.868 0.042 0.000 1.051 91 T HN 0.454 nan 8.240 nan 0.000 0.470 92 N N 1.936 120.689 118.700 0.087 0.000 2.310 92 N HA 0.356 5.096 4.740 0.000 0.000 0.292 92 N C -1.884 173.662 175.510 0.059 0.000 1.049 92 N CA -1.769 51.328 53.050 0.078 0.000 0.849 92 N CB 2.721 41.274 38.487 0.109 0.000 1.532 92 N HN 0.252 nan 8.380 nan 0.000 0.479 93 P HA -0.113 nan 4.420 nan 0.000 0.214 93 P C 0.851 178.172 177.300 0.035 0.000 1.163 93 P CA 1.282 64.402 63.100 0.033 0.000 0.883 93 P CB 0.596 32.310 31.700 0.023 0.000 0.788 94 N N -0.432 118.290 118.700 0.037 0.000 2.091 94 N HA -0.092 4.648 4.740 0.000 0.000 0.193 94 N C 0.675 176.211 175.510 0.043 0.000 1.021 94 N CA 0.611 53.682 53.050 0.036 0.000 0.862 94 N CB -0.227 38.282 38.487 0.037 0.000 1.018 94 N HN 0.017 nan 8.380 nan 0.000 0.429 95 V N 0.601 120.550 119.914 0.059 0.000 3.214 95 V HA 0.538 4.658 4.120 0.000 0.000 0.306 95 V C 0.526 176.653 176.094 0.054 0.000 1.078 95 V CA 0.038 62.376 62.300 0.064 0.000 1.077 95 V CB 1.475 33.354 31.823 0.093 0.000 1.121 95 V HN 0.402 nan 8.190 nan 0.000 0.468 96 K N 0.404 120.833 120.400 0.049 0.000 2.507 96 K HA 0.733 5.054 4.320 0.000 0.000 0.284 96 K C -0.717 175.907 176.600 0.040 0.000 1.038 96 K CA 0.066 56.377 56.287 0.041 0.000 0.903 96 K CB 1.247 33.766 32.500 0.031 0.000 1.531 96 K HN 0.919 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 0.000 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 0.028 0.000 0.688 97 D HN 0.000 nan 8.370 nan 0.000 0.683