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 1vh6_1_B DATA FIRST_RESID 15 DATA SEQUENCE VNTATPGELT LXLYNGCLKF IRLAAQAIEN DDXERKNENL IKAQNIIQEL DATA SEQUENCE NFTLNRNIEL SASXGAXYDY XYRRLVQANI KNDTGXLAEV EGYVTDFRDA DATA SEQUENCE WKQAIQSE 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 15 V HA 0.000 nan 4.120 nan 0.000 0.244 15 V C 0.000 176.095 176.094 0.002 0.000 1.182 15 V CA 0.000 62.299 62.300 -0.002 0.000 1.235 15 V CB 0.000 31.821 31.823 -0.004 0.000 1.184 16 N N 0.517 119.218 118.700 0.002 0.000 2.353 16 N HA 0.057 4.785 4.740 -0.020 0.000 0.185 16 N C 0.910 176.423 175.510 0.005 0.000 1.098 16 N CA 1.230 54.283 53.050 0.005 0.000 0.872 16 N CB 0.696 39.185 38.487 0.003 0.000 0.970 16 N HN 0.529 nan 8.380 nan 0.000 0.467 17 T N -0.284 114.271 114.554 0.002 0.000 3.228 17 T HA 0.347 4.685 4.350 -0.020 0.000 0.278 17 T C 0.567 175.265 174.700 -0.003 0.000 1.014 17 T CA -0.422 61.678 62.100 -0.001 0.000 0.904 17 T CB 0.443 69.310 68.868 -0.002 0.000 1.110 17 T HN 0.133 nan 8.240 nan 0.000 0.541 18 A N 1.548 124.366 122.820 -0.003 0.000 2.462 18 A HA 0.486 4.794 4.320 -0.020 0.000 0.243 18 A C 0.478 178.054 177.584 -0.013 0.000 1.076 18 A CA 0.070 52.102 52.037 -0.009 0.000 0.773 18 A CB 0.043 19.038 19.000 -0.008 0.000 1.010 18 A HN 0.266 nan 8.150 nan 0.000 0.493 19 T N 5.658 120.201 114.554 -0.019 0.000 2.874 19 T HA 0.455 4.793 4.350 -0.020 0.000 0.321 19 T C -2.645 172.035 174.700 -0.032 0.000 1.075 19 T CA -0.897 61.190 62.100 -0.022 0.000 0.966 19 T CB 0.939 69.797 68.868 -0.017 0.000 1.001 19 T HN 0.574 nan 8.240 nan 0.000 0.476 20 P HA 0.170 nan 4.420 nan 0.000 0.260 20 P C 0.952 178.222 177.300 -0.050 0.000 1.185 20 P CA 0.722 63.787 63.100 -0.059 0.000 0.763 20 P CB 0.423 32.077 31.700 -0.078 0.000 0.776 21 G N 3.520 112.288 108.800 -0.053 0.000 2.218 21 G HA2 -0.223 3.725 3.960 -0.020 0.000 0.216 21 G HA3 -0.223 3.725 3.960 -0.020 0.000 0.216 21 G C 0.856 175.735 174.900 -0.035 0.000 0.994 21 G CA 0.294 45.368 45.100 -0.043 0.000 0.637 21 G HN 0.567 nan 8.290 nan 0.000 0.505 22 E N 0.771 120.951 120.200 -0.033 0.000 2.204 22 E HA 0.008 4.346 4.350 -0.020 0.000 0.195 22 E C 2.388 178.965 176.600 -0.038 0.000 0.990 22 E CA 1.027 57.412 56.400 -0.026 0.000 0.821 22 E CB -0.269 29.418 29.700 -0.023 0.000 0.750 22 E HN 0.552 nan 8.360 nan 0.000 0.477 23 L N 1.069 122.260 121.223 -0.053 0.000 2.046 23 L HA -0.123 4.205 4.340 -0.020 0.000 0.208 23 L C 2.579 179.395 176.870 -0.089 0.000 1.077 23 L CA 1.655 56.457 54.840 -0.063 0.000 0.747 23 L CB -0.693 41.326 42.059 -0.067 0.000 0.896 23 L HN 0.194 nan 8.230 nan 0.000 0.432 24 T N 0.094 114.581 114.554 -0.112 0.000 2.777 24 T HA -0.084 4.254 4.350 -0.020 0.000 0.266 24 T C 0.904 175.467 174.700 -0.228 0.000 1.040 24 T CA 0.370 62.344 62.100 -0.209 0.000 1.141 24 T CB -0.200 68.545 68.868 -0.205 0.000 0.868 24 T HN -0.035 nan 8.240 nan 0.000 0.444 28 Y N 1.853 122.120 120.300 -0.055 0.000 2.128 28 Y HA -0.224 4.313 4.550 -0.022 0.000 0.284 28 Y C 2.427 178.275 175.900 -0.088 0.000 1.154 28 Y CA 1.573 59.641 58.100 -0.054 0.000 1.149 28 Y CB 0.012 38.451 38.460 -0.035 0.000 0.976 28 Y HN 0.333 nan 8.280 nan 0.000 0.505 29 N N -0.185 118.562 118.700 0.078 0.000 2.166 29 N HA -0.127 4.601 4.740 -0.020 0.000 0.186 29 N C 1.954 177.379 175.510 -0.141 0.000 1.019 29 N CA 1.245 54.281 53.050 -0.024 0.000 0.856 29 N CB -0.761 37.710 38.487 -0.026 0.000 0.993 29 N HN 0.423 nan 8.380 nan 0.000 0.426 30 G N 0.304 108.974 108.800 -0.216 0.000 2.402 30 G HA2 -0.230 3.718 3.960 -0.020 0.000 0.216 30 G HA3 -0.230 3.718 3.960 -0.020 0.000 0.216 30 G C 1.957 176.428 174.900 -0.714 0.000 1.162 30 G CA 0.796 45.575 45.100 -0.535 0.000 0.777 30 G HN 0.416 nan 8.290 nan 0.000 0.539 31 C N 0.295 119.416 119.300 -0.297 0.000 2.413 31 C HA 0.055 4.503 4.460 -0.020 0.000 0.276 31 C C 2.956 177.912 174.990 -0.057 0.000 1.236 31 C CA 0.920 59.878 59.018 -0.100 0.000 1.735 31 C CB -1.092 26.688 27.740 0.067 0.000 2.031 31 C HN 0.425 nan 8.230 nan 0.000 0.474 32 L N 0.573 121.760 121.223 -0.060 0.000 2.046 32 L HA -0.163 4.165 4.340 -0.020 0.000 0.208 32 L C 2.728 179.584 176.870 -0.023 0.000 1.077 32 L CA 2.061 56.885 54.840 -0.028 0.000 0.747 32 L CB -0.740 41.300 42.059 -0.033 0.000 0.896 32 L HN 0.422 nan 8.230 nan 0.000 0.432 33 K N 0.312 120.655 120.400 -0.095 0.000 2.057 33 K HA -0.162 4.146 4.320 -0.020 0.000 0.206 33 K C 2.153 178.841 176.600 0.147 0.000 1.050 33 K CA 1.437 57.709 56.287 -0.025 0.000 0.935 33 K CB -0.184 32.257 32.500 -0.098 0.000 0.715 33 K HN 0.171 nan 8.250 nan 0.000 0.439 34 F N 0.819 120.784 119.950 0.024 0.000 2.134 34 F HA -0.195 4.320 4.527 -0.021 0.000 0.299 34 F C 2.211 178.022 175.800 0.019 0.000 1.097 34 F CA 0.433 58.445 58.000 0.021 0.000 1.264 34 F CB -0.168 38.847 39.000 0.024 0.000 1.001 34 F HN -0.009 nan 8.300 nan 0.000 0.479 35 I N 0.216 120.913 120.570 0.212 0.000 2.179 35 I HA -0.298 3.860 4.170 -0.020 0.000 0.242 35 I C 2.485 178.656 176.117 0.089 0.000 1.088 35 I CA 1.369 62.741 61.300 0.121 0.000 1.357 35 I CB -0.503 37.546 38.000 0.082 0.000 1.051 35 I HN 0.048 nan 8.210 nan 0.000 0.409 36 R N 0.592 121.139 120.500 0.078 0.000 2.091 36 R HA -0.158 4.170 4.340 -0.020 0.000 0.238 36 R C 2.344 178.682 176.300 0.064 0.000 1.136 36 R CA 1.355 57.489 56.100 0.056 0.000 0.959 36 R CB -0.493 29.833 30.300 0.043 0.000 0.856 36 R HN 0.351 nan 8.270 nan 0.000 0.437 37 L N 0.096 121.375 121.223 0.093 0.000 2.083 37 L HA -0.153 4.175 4.340 -0.020 0.000 0.209 37 L C 2.660 179.564 176.870 0.055 0.000 1.083 37 L CA 1.070 55.958 54.840 0.080 0.000 0.752 37 L CB -0.507 41.620 42.059 0.114 0.000 0.899 37 L HN 0.270 nan 8.230 nan 0.000 0.433 38 A N -0.030 122.828 122.820 0.063 0.000 1.902 38 A HA -0.175 4.133 4.320 -0.020 0.000 0.217 38 A C 2.525 180.128 177.584 0.031 0.000 1.181 38 A CA 1.692 53.752 52.037 0.040 0.000 0.623 38 A CB -0.650 18.379 19.000 0.048 0.000 0.818 38 A HN 0.402 nan 8.150 nan 0.000 0.443 39 A N -0.707 122.134 122.820 0.035 0.000 1.902 39 A HA -0.208 4.100 4.320 -0.020 0.000 0.217 39 A C 2.115 179.711 177.584 0.021 0.000 1.181 39 A CA 1.686 53.738 52.037 0.026 0.000 0.623 39 A CB -0.561 18.454 19.000 0.025 0.000 0.818 39 A HN 0.647 nan 8.150 nan 0.000 0.443 40 Q N -0.665 119.150 119.800 0.024 0.000 2.124 40 Q HA -0.060 4.268 4.340 -0.020 0.000 0.202 40 Q C 2.378 178.387 176.000 0.015 0.000 0.977 40 Q CA 1.310 57.125 55.803 0.019 0.000 0.850 40 Q CB -0.381 28.371 28.738 0.023 0.000 0.901 40 Q HN 0.687 nan 8.270 nan 0.000 0.429 41 A N 0.692 123.521 122.820 0.015 0.000 1.933 41 A HA -0.162 4.146 4.320 -0.020 0.000 0.218 41 A C 1.996 179.585 177.584 0.007 0.000 1.175 41 A CA 1.071 53.114 52.037 0.009 0.000 0.628 41 A CB -0.497 18.506 19.000 0.005 0.000 0.814 41 A HN 0.299 nan 8.150 nan 0.000 0.444 42 I N -0.668 119.908 120.570 0.009 0.000 2.233 42 I HA -0.211 3.947 4.170 -0.020 0.000 0.243 42 I C 2.321 178.442 176.117 0.007 0.000 1.093 42 I CA 1.404 62.708 61.300 0.008 0.000 1.380 42 I CB -0.430 37.575 38.000 0.010 0.000 1.067 42 I HN 0.376 nan 8.210 nan 0.000 0.413 43 E N 0.742 120.947 120.200 0.009 0.000 2.331 43 E HA -0.156 4.182 4.350 -0.020 0.000 0.199 43 E C 0.740 177.344 176.600 0.006 0.000 1.008 43 E CA 0.703 57.108 56.400 0.008 0.000 0.843 43 E CB -0.043 29.663 29.700 0.009 0.000 0.761 43 E HN 0.469 nan 8.360 nan 0.000 0.507 44 N N 0.867 119.571 118.700 0.006 0.000 2.282 44 N HA -0.004 4.724 4.740 -0.020 0.000 0.240 44 N C -0.914 174.598 175.510 0.004 0.000 1.182 44 N CA 0.140 53.193 53.050 0.005 0.000 0.874 44 N CB 0.895 39.385 38.487 0.006 0.000 1.126 44 N HN 0.007 nan 8.380 nan 0.000 0.516 45 D N 0.776 121.178 120.400 0.003 0.000 2.837 45 D HA -0.179 4.449 4.640 -0.020 0.000 0.230 45 D C -0.129 176.171 176.300 0.001 0.000 1.152 45 D CA 1.286 55.287 54.000 0.002 0.000 0.736 45 D CB -0.665 40.136 40.800 0.002 0.000 1.084 45 D HN 0.411 nan 8.370 nan 0.000 0.429 49 R N 0.527 121.013 120.500 -0.023 0.000 2.193 49 R HA 0.130 4.458 4.340 -0.020 0.000 0.213 49 R C 2.407 178.688 176.300 -0.031 0.000 1.055 49 R CA 1.306 57.387 56.100 -0.031 0.000 0.995 49 R CB 0.088 30.376 30.300 -0.020 0.000 0.893 49 R HN 0.373 nan 8.270 nan 0.000 0.459 50 K N 0.928 121.317 120.400 -0.019 0.000 2.076 50 K HA -0.131 4.178 4.320 -0.020 0.000 0.204 50 K C 1.687 178.275 176.600 -0.020 0.000 1.051 50 K CA 1.458 57.738 56.287 -0.012 0.000 0.949 50 K CB -0.006 32.492 32.500 -0.003 0.000 0.726 50 K HN -0.035 nan 8.250 nan 0.000 0.443 51 N N 1.184 119.869 118.700 -0.023 0.000 2.106 51 N HA -0.157 4.571 4.740 -0.020 0.000 0.188 51 N C 1.404 176.885 175.510 -0.047 0.000 1.029 51 N CA 1.716 54.750 53.050 -0.026 0.000 0.848 51 N CB 0.054 38.528 38.487 -0.022 0.000 1.007 51 N HN 0.277 nan 8.380 nan 0.000 0.423 52 E N -0.260 119.900 120.200 -0.066 0.000 2.058 52 E HA -0.157 4.181 4.350 -0.020 0.000 0.194 52 E C 1.609 178.106 176.600 -0.172 0.000 0.997 52 E CA 0.974 57.309 56.400 -0.107 0.000 0.801 52 E CB -0.139 29.493 29.700 -0.113 0.000 0.746 52 E HN 0.433 nan 8.360 nan 0.000 0.450 53 N N 0.636 119.234 118.700 -0.171 0.000 2.120 53 N HA -0.126 4.602 4.740 -0.020 0.000 0.188 53 N C 1.985 177.440 175.510 -0.091 0.000 1.024 53 N CA 0.882 53.797 53.050 -0.224 0.000 0.852 53 N CB -0.119 38.313 38.487 -0.092 0.000 1.003 53 N HN 0.162 nan 8.380 nan 0.000 0.424 54 L N 0.837 122.044 121.223 -0.027 0.000 2.093 54 L HA -0.040 4.288 4.340 -0.020 0.000 0.208 54 L C 2.216 179.095 176.870 0.015 0.000 1.085 54 L CA 0.595 55.447 54.840 0.020 0.000 0.755 54 L CB -0.266 41.804 42.059 0.018 0.000 0.904 54 L HN 0.095 nan 8.230 nan 0.000 0.435 55 I N -0.212 120.344 120.570 -0.024 0.000 2.286 55 I HA -0.307 3.851 4.170 -0.020 0.000 0.248 55 I C 2.471 178.583 176.117 -0.008 0.000 1.115 55 I CA 1.428 62.718 61.300 -0.018 0.000 1.392 55 I CB -0.195 37.782 38.000 -0.038 0.000 1.065 55 I HN 0.208 nan 8.210 nan 0.000 0.418 56 K N 0.621 120.982 120.400 -0.065 0.000 2.103 56 K HA -0.046 4.262 4.320 -0.020 0.000 0.204 56 K C 2.250 178.993 176.600 0.238 0.000 1.052 56 K CA 1.206 57.480 56.287 -0.020 0.000 0.945 56 K CB -0.141 32.086 32.500 -0.455 0.000 0.722 56 K HN 0.274 nan 8.250 nan 0.000 0.443 57 A N 1.318 124.295 122.820 0.263 0.000 1.930 57 A HA -0.210 4.098 4.320 -0.020 0.000 0.217 57 A C 1.971 179.655 177.584 0.167 0.000 1.175 57 A CA 1.274 53.484 52.037 0.288 0.000 0.627 57 A CB -0.376 18.760 19.000 0.225 0.000 0.815 57 A HN 0.286 nan 8.150 nan 0.000 0.443 58 Q N -0.387 119.482 119.800 0.115 0.000 2.167 58 Q HA -0.141 4.187 4.340 -0.020 0.000 0.202 58 Q C 1.647 177.697 176.000 0.084 0.000 0.970 58 Q CA 1.348 57.202 55.803 0.084 0.000 0.855 58 Q CB -0.159 28.613 28.738 0.057 0.000 0.911 58 Q HN 0.610 nan 8.270 nan 0.000 0.438 59 N N 0.474 119.228 118.700 0.089 0.000 2.270 59 N HA -0.062 4.666 4.740 -0.020 0.000 0.181 59 N C 1.618 177.181 175.510 0.089 0.000 1.016 59 N CA 0.884 53.981 53.050 0.078 0.000 0.870 59 N CB -0.016 38.513 38.487 0.071 0.000 0.979 59 N HN 0.236 nan 8.380 nan 0.000 0.431 60 I N 0.848 121.486 120.570 0.113 0.000 2.202 60 I HA -0.193 3.965 4.170 -0.020 0.000 0.242 60 I C 1.898 178.059 176.117 0.074 0.000 1.091 60 I CA 0.816 62.168 61.300 0.087 0.000 1.368 60 I CB -0.141 37.913 38.000 0.090 0.000 1.058 60 I HN 0.035 nan 8.210 nan 0.000 0.410 61 I N 0.213 120.839 120.570 0.094 0.000 2.151 61 I HA -0.330 3.828 4.170 -0.020 0.000 0.243 61 I C 2.553 178.725 176.117 0.091 0.000 1.080 61 I CA 1.291 62.648 61.300 0.096 0.000 1.339 61 I CB -0.515 37.544 38.000 0.098 0.000 1.039 61 I HN 0.347 nan 8.210 nan 0.000 0.409 62 Q N 0.258 120.113 119.800 0.091 0.000 2.167 62 Q HA -0.229 4.099 4.340 -0.020 0.000 0.202 62 Q C 2.004 178.086 176.000 0.136 0.000 0.970 62 Q CA 1.321 57.186 55.803 0.104 0.000 0.855 62 Q CB -0.255 28.533 28.738 0.083 0.000 0.911 62 Q HN 0.479 nan 8.270 nan 0.000 0.438 63 E N 0.797 121.063 120.200 0.111 0.000 2.072 63 E HA -0.091 4.247 4.350 -0.020 0.000 0.191 63 E C 1.946 178.642 176.600 0.159 0.000 0.985 63 E CA 0.844 57.322 56.400 0.129 0.000 0.801 63 E CB -0.225 29.522 29.700 0.078 0.000 0.750 63 E HN 0.293 nan 8.360 nan 0.000 0.452 64 L N 0.606 121.884 121.223 0.092 0.000 2.072 64 L HA -0.097 4.231 4.340 -0.020 0.000 0.205 64 L C 2.627 179.557 176.870 0.101 0.000 1.079 64 L CA 1.355 56.232 54.840 0.061 0.000 0.752 64 L CB -0.612 41.444 42.059 -0.006 0.000 0.906 64 L HN 0.297 nan 8.230 nan 0.000 0.436 65 N N 0.104 118.870 118.700 0.111 0.000 2.069 65 N HA -0.254 4.474 4.740 -0.020 0.000 0.191 65 N C 2.059 177.625 175.510 0.092 0.000 1.031 65 N CA 1.391 54.497 53.050 0.093 0.000 0.852 65 N CB -0.008 38.535 38.487 0.093 0.000 1.018 65 N HN 0.175 nan 8.380 nan 0.000 0.423 66 F N 1.752 121.723 119.950 0.036 0.000 2.102 66 F HA -0.141 4.381 4.527 -0.009 0.000 0.298 66 F C 2.504 178.329 175.800 0.042 0.000 1.105 66 F CA 1.551 59.561 58.000 0.017 0.000 1.239 66 F CB -0.726 38.291 39.000 0.028 0.000 0.991 66 F HN -0.042 nan 8.300 nan 0.000 0.474 67 T N 1.386 116.122 114.554 0.304 0.000 2.746 67 T HA -0.212 4.126 4.350 -0.020 0.000 0.267 67 T C 1.897 176.672 174.700 0.125 0.000 1.039 67 T CA 1.525 63.827 62.100 0.337 0.000 1.142 67 T CB -0.629 68.457 68.868 0.364 0.000 0.866 67 T HN 0.306 nan 8.240 nan 0.000 0.444 68 L N 1.813 123.072 121.223 0.060 0.000 1.989 68 L HA -0.110 4.218 4.340 -0.020 0.000 0.211 68 L C 2.143 178.987 176.870 -0.044 0.000 1.071 68 L CA 1.756 56.608 54.840 0.020 0.000 0.749 68 L CB -0.610 41.462 42.059 0.022 0.000 0.890 68 L HN 0.114 nan 8.230 nan 0.000 0.431 69 N N -0.080 118.550 118.700 -0.115 0.000 2.120 69 N HA -0.242 4.486 4.740 -0.020 0.000 0.188 69 N C 2.033 177.400 175.510 -0.238 0.000 1.024 69 N CA 1.740 54.684 53.050 -0.175 0.000 0.852 69 N CB -0.418 37.939 38.487 -0.216 0.000 1.003 69 N HN 0.422 nan 8.380 nan 0.000 0.424 70 R N 0.996 121.267 120.500 -0.381 0.000 2.092 70 R HA 0.016 4.344 4.340 -0.020 0.000 0.231 70 R C 1.512 177.728 176.300 -0.141 0.000 1.119 70 R CA 1.063 56.928 56.100 -0.392 0.000 0.970 70 R CB 0.012 29.871 30.300 -0.736 0.000 0.864 70 R HN 0.125 nan 8.270 nan 0.000 0.440 71 N N 0.691 119.382 118.700 -0.016 0.000 2.223 71 N HA -0.118 4.610 4.740 -0.020 0.000 0.185 71 N C 1.687 177.195 175.510 -0.003 0.000 1.016 71 N CA 1.188 54.273 53.050 0.058 0.000 0.863 71 N CB -0.058 38.495 38.487 0.110 0.000 0.983 71 N HN 0.328 nan 8.380 nan 0.000 0.429 72 I N 1.173 121.723 120.570 -0.034 0.000 2.439 72 I HA -0.177 3.981 4.170 -0.020 0.000 0.251 72 I C 1.716 177.800 176.117 -0.054 0.000 1.139 72 I CA 0.930 62.207 61.300 -0.038 0.000 1.438 72 I CB -0.122 37.853 38.000 -0.042 0.000 1.085 72 I HN 0.176 nan 8.210 nan 0.000 0.427 73 E N 0.878 121.031 120.200 -0.078 0.000 2.072 73 E HA -0.139 4.199 4.350 -0.020 0.000 0.190 73 E C 2.302 178.858 176.600 -0.074 0.000 0.982 73 E CA 0.939 57.289 56.400 -0.083 0.000 0.803 73 E CB -0.063 29.569 29.700 -0.114 0.000 0.755 73 E HN 0.461 nan 8.360 nan 0.000 0.453 74 L N 1.399 122.578 121.223 -0.073 0.000 2.141 74 L HA -0.129 4.199 4.340 -0.020 0.000 0.209 74 L C 1.059 177.879 176.870 -0.084 0.000 1.094 74 L CA 0.528 55.317 54.840 -0.086 0.000 0.763 74 L CB -0.769 41.239 42.059 -0.084 0.000 0.908 74 L HN 0.157 nan 8.230 nan 0.000 0.437 75 S N -0.956 114.708 115.700 -0.059 0.000 3.460 75 S HA -0.345 4.113 4.470 -0.020 0.000 0.637 75 S C 1.032 175.599 174.600 -0.054 0.000 2.505 75 S CA -0.055 58.116 58.200 -0.048 0.000 2.686 75 S CB -0.907 62.264 63.200 -0.047 0.000 0.330 75 S HN 0.329 nan 8.310 nan 0.000 1.795 76 A N 1.231 124.027 122.820 -0.040 0.000 2.024 76 A HA 0.197 4.505 4.320 -0.020 0.000 0.220 76 A C 1.790 179.339 177.584 -0.059 0.000 1.164 76 A CA 1.970 53.985 52.037 -0.036 0.000 0.643 76 A CB -1.630 17.356 19.000 -0.023 0.000 0.806 76 A HN 2.231 nan 8.150 nan 0.000 0.451 83 D N 1.306 121.870 120.400 0.273 0.000 2.116 83 D HA -0.197 4.431 4.640 -0.020 0.000 0.193 83 D C 0.724 177.175 176.300 0.252 0.000 0.998 83 D CA 1.707 55.834 54.000 0.211 0.000 0.836 83 D CB -0.559 40.327 40.800 0.142 0.000 0.951 83 D HN 0.166 nan 8.370 nan 0.000 0.449 87 R N 1.104 121.608 120.500 0.007 0.000 2.091 87 R HA -0.114 4.214 4.340 -0.020 0.000 0.238 87 R C 1.797 177.958 176.300 -0.232 0.000 1.136 87 R CA 2.036 58.079 56.100 -0.096 0.000 0.959 87 R CB -0.044 30.266 30.300 0.016 0.000 0.856 87 R HN 0.192 nan 8.270 nan 0.000 0.437 88 R N 0.454 120.758 120.500 -0.327 0.000 2.075 88 R HA -0.062 4.266 4.340 -0.020 0.000 0.232 88 R C 2.319 178.489 176.300 -0.216 0.000 1.126 88 R CA 1.070 56.978 56.100 -0.320 0.000 0.963 88 R CB -0.735 29.285 30.300 -0.467 0.000 0.858 88 R HN 0.344 nan 8.270 nan 0.000 0.435 89 L N 0.477 121.570 121.223 -0.217 0.000 2.131 89 L HA -0.137 4.191 4.340 -0.020 0.000 0.210 89 L C 2.368 179.112 176.870 -0.210 0.000 1.092 89 L CA 0.849 55.580 54.840 -0.182 0.000 0.759 89 L CB -0.383 41.574 42.059 -0.170 0.000 0.903 89 L HN -0.049 nan 8.230 nan 0.000 0.435 90 V N -0.833 118.905 119.914 -0.294 0.000 2.453 90 V HA -0.242 3.866 4.120 -0.020 0.000 0.247 90 V C 2.323 178.323 176.094 -0.157 0.000 1.048 90 V CA 1.415 63.559 62.300 -0.260 0.000 1.049 90 V CB -0.266 31.355 31.823 -0.338 0.000 0.672 90 V HN 0.386 nan 8.190 nan 0.000 0.457 91 Q N 0.202 119.916 119.800 -0.144 0.000 2.245 91 Q HA 0.060 4.388 4.340 -0.020 0.000 0.201 91 Q C 2.028 177.982 176.000 -0.077 0.000 0.955 91 Q CA 1.494 57.240 55.803 -0.094 0.000 0.870 91 Q CB -0.349 28.338 28.738 -0.086 0.000 0.945 91 Q HN 0.606 nan 8.270 nan 0.000 0.461 92 A N -0.130 122.636 122.820 -0.089 0.000 2.072 92 A HA -0.038 4.270 4.320 -0.020 0.000 0.216 92 A C 1.837 179.386 177.584 -0.060 0.000 1.156 92 A CA 1.181 53.178 52.037 -0.065 0.000 0.701 92 A CB -0.391 18.570 19.000 -0.066 0.000 0.816 92 A HN 0.409 nan 8.150 nan 0.000 0.458 93 N N -0.122 118.533 118.700 -0.074 0.000 2.409 93 N HA 0.059 4.787 4.740 -0.020 0.000 0.179 93 N C 1.212 176.692 175.510 -0.051 0.000 1.032 93 N CA 0.929 53.941 53.050 -0.063 0.000 0.898 93 N CB -0.235 38.205 38.487 -0.079 0.000 0.971 93 N HN 0.497 nan 8.380 nan 0.000 0.441 94 I N -0.590 119.949 120.570 -0.051 0.000 3.035 94 I HA 0.013 4.171 4.170 -0.020 0.000 0.271 94 I C 1.254 177.354 176.117 -0.029 0.000 1.190 94 I CA 0.578 61.855 61.300 -0.038 0.000 1.472 94 I CB 0.205 38.182 38.000 -0.039 0.000 1.116 94 I HN 0.008 nan 8.210 nan 0.000 0.443 95 K N 0.433 120.815 120.400 -0.030 0.000 2.358 95 K HA 0.193 4.501 4.320 -0.020 0.000 0.200 95 K C -0.188 176.400 176.600 -0.021 0.000 1.030 95 K CA -0.061 56.213 56.287 -0.023 0.000 1.097 95 K CB 0.410 32.898 32.500 -0.020 0.000 0.862 95 K HN 0.125 nan 8.250 nan 0.000 0.534 96 N N 2.873 121.558 118.700 -0.025 0.000 2.725 96 N HA -0.191 4.537 4.740 -0.020 0.000 0.251 96 N C -0.922 174.577 175.510 -0.020 0.000 1.031 96 N CA 0.967 54.003 53.050 -0.022 0.000 0.720 96 N CB -0.855 37.621 38.487 -0.018 0.000 0.930 96 N HN 0.318 nan 8.380 nan 0.000 0.543 97 D N 0.539 120.925 120.400 -0.022 0.000 2.500 97 D HA 0.167 4.795 4.640 -0.020 0.000 0.219 97 D C 1.506 177.794 176.300 -0.019 0.000 1.137 97 D CA -0.158 53.831 54.000 -0.018 0.000 0.946 97 D CB 0.393 41.183 40.800 -0.017 0.000 1.022 97 D HN 0.302 nan 8.370 nan 0.000 0.518 98 T N -0.092 114.452 114.554 -0.017 0.000 2.946 98 T HA -0.029 4.309 4.350 -0.020 0.000 0.271 98 T C 1.283 175.974 174.700 -0.015 0.000 1.104 98 T CA 0.426 62.516 62.100 -0.017 0.000 1.114 98 T CB -0.302 68.557 68.868 -0.015 0.000 0.867 98 T HN 0.281 nan 8.240 nan 0.000 0.513 102 A N 1.377 124.186 122.820 -0.017 0.000 1.897 102 A HA -0.173 4.135 4.320 -0.020 0.000 0.215 102 A C 1.997 179.555 177.584 -0.043 0.000 1.181 102 A CA 1.934 53.953 52.037 -0.029 0.000 0.620 102 A CB -0.319 18.664 19.000 -0.028 0.000 0.821 102 A HN 0.642 nan 8.150 nan 0.000 0.443 103 E N -0.246 119.943 120.200 -0.019 0.000 2.072 103 E HA -0.106 4.232 4.350 -0.020 0.000 0.190 103 E C 1.624 178.233 176.600 0.016 0.000 0.982 103 E CA 1.475 57.855 56.400 -0.033 0.000 0.803 103 E CB -0.485 29.256 29.700 0.069 0.000 0.755 103 E HN 0.201 nan 8.360 nan 0.000 0.453 104 V N 1.770 121.745 119.914 0.101 0.000 2.407 104 V HA -0.256 3.852 4.120 -0.020 0.000 0.248 104 V C 2.509 178.636 176.094 0.055 0.000 1.055 104 V CA 2.228 64.620 62.300 0.154 0.000 1.049 104 V CB -0.650 31.214 31.823 0.068 0.000 0.662 104 V HN 0.426 nan 8.190 nan 0.000 0.455 105 E N 0.451 120.646 120.200 -0.008 0.000 2.106 105 E HA -0.157 4.181 4.350 -0.020 0.000 0.192 105 E C 2.255 178.804 176.600 -0.086 0.000 0.984 105 E CA 1.267 57.645 56.400 -0.037 0.000 0.806 105 E CB -0.389 29.290 29.700 -0.035 0.000 0.750 105 E HN 0.568 nan 8.360 nan 0.000 0.458 106 G N -0.465 108.250 108.800 -0.141 0.000 2.408 106 G HA2 -0.244 3.704 3.960 -0.020 0.000 0.217 106 G HA3 -0.244 3.704 3.960 -0.020 0.000 0.217 106 G C 1.095 175.817 174.900 -0.297 0.000 1.150 106 G CA 0.773 45.737 45.100 -0.227 0.000 0.776 106 G HN 0.319 nan 8.290 nan 0.000 0.542 107 Y N 0.071 120.232 120.300 -0.232 0.000 2.184 107 Y HA -0.045 4.493 4.550 -0.020 0.000 0.290 107 Y C 3.013 178.335 175.900 -0.964 0.000 1.129 107 Y CA 0.597 58.389 58.100 -0.514 0.000 1.144 107 Y CB -0.071 38.157 38.460 -0.387 0.000 0.995 107 Y HN 0.034 nan 8.280 nan 0.000 0.513 108 V N -0.735 118.941 119.914 -0.397 0.000 2.427 108 V HA -0.280 3.828 4.120 -0.020 0.000 0.248 108 V C 2.110 178.129 176.094 -0.125 0.000 1.051 108 V CA 2.269 64.405 62.300 -0.274 0.000 1.048 108 V CB -0.950 30.856 31.823 -0.028 0.000 0.666 108 V HN 0.454 nan 8.190 nan 0.000 0.456 109 T N -0.263 114.228 114.554 -0.106 0.000 2.746 109 T HA -0.194 4.144 4.350 -0.020 0.000 0.267 109 T C 1.641 176.352 174.700 0.018 0.000 1.039 109 T CA 1.730 63.813 62.100 -0.027 0.000 1.142 109 T CB -0.344 68.501 68.868 -0.039 0.000 0.866 109 T HN 0.484 nan 8.240 nan 0.000 0.444 110 D N 0.386 120.771 120.400 -0.024 0.000 2.183 110 D HA 0.036 4.664 4.640 -0.020 0.000 0.203 110 D C 1.859 178.343 176.300 0.307 0.000 0.969 110 D CA 0.720 54.781 54.000 0.102 0.000 0.842 110 D CB -0.321 40.536 40.800 0.094 0.000 0.957 110 D HN 0.471 nan 8.370 nan 0.000 0.484 111 F N 0.757 120.801 119.950 0.156 0.000 2.146 111 F HA -0.083 4.435 4.527 -0.015 0.000 0.298 111 F C 2.711 178.649 175.800 0.229 0.000 1.096 111 F CA 0.264 58.377 58.000 0.189 0.000 1.275 111 F CB 0.003 39.115 39.000 0.186 0.000 1.008 111 F HN -0.123 nan 8.300 nan 0.000 0.480 112 R N 1.056 121.772 120.500 0.360 0.000 2.062 112 R HA -0.161 4.167 4.340 -0.020 0.000 0.231 112 R C 1.704 178.172 176.300 0.280 0.000 1.136 112 R CA 2.009 58.276 56.100 0.279 0.000 0.948 112 R CB -0.502 29.894 30.300 0.160 0.000 0.845 112 R HN 0.155 nan 8.270 nan 0.000 0.430 113 D N 0.518 121.042 120.400 0.207 0.000 2.116 113 D HA -0.169 4.459 4.640 -0.020 0.000 0.193 113 D C 1.738 178.152 176.300 0.191 0.000 0.998 113 D CA 1.657 55.756 54.000 0.166 0.000 0.836 113 D CB -0.307 40.564 40.800 0.118 0.000 0.951 113 D HN 0.390 nan 8.370 nan 0.000 0.449 114 A N 0.718 123.676 122.820 0.229 0.000 1.933 114 A HA -0.181 4.127 4.320 -0.020 0.000 0.218 114 A C 2.127 179.845 177.584 0.223 0.000 1.175 114 A CA 1.106 53.266 52.037 0.205 0.000 0.628 114 A CB -1.025 18.111 19.000 0.227 0.000 0.814 114 A HN 0.417 nan 8.150 nan 0.000 0.444 115 W N 0.870 122.255 121.300 0.142 0.000 2.418 115 W HA -0.073 4.579 4.660 -0.013 0.000 0.292 115 W C 2.014 178.612 176.519 0.132 0.000 1.213 115 W CA 1.728 59.167 57.345 0.155 0.000 1.283 115 W CB -0.236 29.323 29.460 0.165 0.000 1.119 115 W HN 0.387 nan 8.180 nan 0.000 0.542 116 K N 0.640 121.244 120.400 0.339 0.000 2.063 116 K HA -0.242 4.066 4.320 -0.020 0.000 0.208 116 K C 2.142 178.800 176.600 0.097 0.000 1.048 116 K CA 1.705 58.117 56.287 0.207 0.000 0.928 116 K CB -0.316 32.283 32.500 0.165 0.000 0.713 116 K HN 0.203 nan 8.250 nan 0.000 0.442 117 Q N -0.245 119.607 119.800 0.087 0.000 2.002 117 Q HA -0.164 4.164 4.340 -0.020 0.000 0.204 117 Q C 2.118 178.128 176.000 0.018 0.000 0.988 117 Q CA 1.678 57.509 55.803 0.046 0.000 0.843 117 Q CB -0.264 28.503 28.738 0.049 0.000 0.908 117 Q HN 0.427 nan 8.270 nan 0.000 0.420 118 A N 0.581 123.397 122.820 -0.006 0.000 2.093 118 A HA -0.218 4.090 4.320 -0.020 0.000 0.222 118 A C 1.902 179.530 177.584 0.072 0.000 1.162 118 A CA 1.278 53.313 52.037 -0.003 0.000 0.655 118 A CB -0.678 18.243 19.000 -0.130 0.000 0.805 118 A HN 0.348 nan 8.150 nan 0.000 0.461 119 I N -1.129 119.408 120.570 -0.055 0.000 2.185 119 I HA -0.260 3.899 4.170 -0.020 0.000 0.235 119 I C 2.774 178.836 176.117 -0.091 0.000 1.069 119 I CA 1.422 62.608 61.300 -0.190 0.000 1.354 119 I CB -0.587 37.322 38.000 -0.151 0.000 1.093 119 I HN 0.403 nan 8.210 nan 0.000 0.411 120 Q N 0.153 119.930 119.800 -0.037 0.000 2.112 120 Q HA -0.242 4.086 4.340 -0.020 0.000 0.206 120 Q C 2.009 178.005 176.000 -0.007 0.000 0.987 120 Q CA 1.837 57.629 55.803 -0.017 0.000 0.858 120 Q CB -0.475 28.264 28.738 0.002 0.000 0.905 120 Q HN 0.353 nan 8.270 nan 0.000 0.420 121 S N 0.027 115.729 115.700 0.005 0.000 2.672 121 S HA -0.121 4.337 4.470 -0.020 0.000 0.250 121 S C -0.215 174.399 174.600 0.023 0.000 0.975 121 S CA 0.483 58.692 58.200 0.014 0.000 0.971 121 S CB -0.164 63.046 63.200 0.017 0.000 0.765 121 S HN 0.286 nan 8.310 nan 0.000 0.543 122 E N 0.000 120.210 120.200 0.016 0.000 2.725 122 E HA 0.000 4.338 4.350 -0.020 0.000 0.291 122 E CA 0.000 56.414 56.400 0.024 0.000 0.976 122 E CB 0.000 29.740 29.700 0.067 0.000 0.812 122 E HN 0.000 nan 8.360 nan 0.000 0.440