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 2dwd_1_C DATA FIRST_RESID 22 DATA SEQUENCE SALHWRAAGA ATVLLVIVLL AGSYLAVLAE RGAPGAQLIT YPRALWWSVE DATA SEQUENCE TATTVGYGDL YPVTLWGRCV AVVVMVAGIT SFGLVTAALA TWFVGREQER DATA SEQUENCE RGH 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 22 S HA 0.000 nan 4.470 nan 0.000 0.327 22 S C 0.000 174.597 174.600 -0.005 0.000 1.055 22 S CA 0.000 58.205 58.200 0.008 0.000 1.107 22 S CB 0.000 63.196 63.200 -0.006 0.000 0.593 23 A N 3.116 125.931 122.820 -0.007 0.000 2.386 23 A HA 0.549 4.869 4.320 -0.000 0.000 0.246 23 A C 1.396 178.823 177.584 -0.262 0.000 1.089 23 A CA -0.164 51.764 52.037 -0.181 0.000 0.790 23 A CB -0.016 18.736 19.000 -0.414 0.000 1.042 23 A HN 1.412 nan 8.150 nan 0.000 0.497 24 L N 0.753 121.822 121.223 -0.256 0.000 1.994 24 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 24 L C 2.389 179.136 176.870 -0.205 0.000 1.071 24 L CA 3.199 57.940 54.840 -0.166 0.000 0.745 24 L CB -1.294 40.716 42.059 -0.082 0.000 0.892 24 L HN 0.944 nan 8.230 nan 0.000 0.431 25 H N -3.566 115.373 119.070 -0.218 0.000 2.422 25 H HA -0.193 4.363 4.556 -0.000 0.000 0.298 25 H C 1.758 176.903 175.328 -0.304 0.000 1.098 25 H CA 1.867 57.708 56.048 -0.345 0.000 1.315 25 H CB -1.272 28.155 29.762 -0.558 0.000 1.382 25 H HN 0.545 nan 8.280 nan 0.000 0.523 26 W N 1.234 122.394 121.300 -0.233 0.000 2.494 26 W HA 0.156 4.816 4.660 -0.000 0.000 0.286 26 W C 2.463 178.911 176.519 -0.119 0.000 1.218 26 W CA -0.132 57.127 57.345 -0.144 0.000 1.313 26 W CB 0.154 29.487 29.460 -0.212 0.000 1.105 26 W HN 0.023 nan 8.180 nan 0.000 0.561 27 R N 0.340 120.890 120.500 0.083 0.000 2.092 27 R HA -0.091 4.249 4.340 -0.000 0.000 0.231 27 R C 2.314 178.625 176.300 0.018 0.000 1.119 27 R CA 1.406 57.525 56.100 0.032 0.000 0.970 27 R CB -0.716 29.580 30.300 -0.006 0.000 0.864 27 R HN 0.142 nan 8.270 nan 0.000 0.440 28 A N 1.215 124.038 122.820 0.005 0.000 1.929 28 A HA -0.021 4.299 4.320 -0.000 0.000 0.216 28 A C 2.356 179.943 177.584 0.003 0.000 1.176 28 A CA 1.399 53.432 52.037 -0.006 0.000 0.628 28 A CB -0.452 18.536 19.000 -0.020 0.000 0.816 28 A HN 0.360 nan 8.150 nan 0.000 0.444 29 A N -0.257 122.588 122.820 0.042 0.000 1.877 29 A HA 0.106 4.426 4.320 -0.000 0.000 0.216 29 A C 2.404 180.001 177.584 0.022 0.000 1.186 29 A CA 2.007 54.077 52.037 0.054 0.000 0.620 29 A CB -1.413 17.700 19.000 0.187 0.000 0.822 29 A HN 0.681 nan 8.150 nan 0.000 0.443 30 G N -0.529 108.295 108.800 0.039 0.000 2.433 30 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.216 30 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.216 30 G C 1.819 176.707 174.900 -0.020 0.000 1.186 30 G CA 1.660 46.760 45.100 0.001 0.000 0.779 30 G HN 0.853 nan 8.290 nan 0.000 0.543 31 A N 1.277 124.088 122.820 -0.015 0.000 1.917 31 A HA 0.087 4.407 4.320 -0.000 0.000 0.219 31 A C 2.838 180.400 177.584 -0.036 0.000 1.182 31 A CA 2.735 54.758 52.037 -0.023 0.000 0.633 31 A CB -0.950 18.039 19.000 -0.019 0.000 0.819 31 A HN 0.944 nan 8.150 nan 0.000 0.448 32 A N -1.361 121.432 122.820 -0.044 0.000 1.908 32 A HA -0.104 4.216 4.320 -0.000 0.000 0.218 32 A C 2.330 179.854 177.584 -0.100 0.000 1.181 32 A CA 2.389 54.384 52.037 -0.070 0.000 0.627 32 A CB -1.279 17.673 19.000 -0.080 0.000 0.818 32 A HN 0.452 nan 8.150 nan 0.000 0.445 33 T N -0.483 114.010 114.554 -0.102 0.000 2.737 33 T HA -0.102 4.248 4.350 -0.000 0.000 0.265 33 T C 1.898 176.550 174.700 -0.079 0.000 1.038 33 T CA 1.511 63.539 62.100 -0.119 0.000 1.144 33 T CB -0.417 68.392 68.868 -0.099 0.000 0.866 33 T HN 0.141 nan 8.240 nan 0.000 0.434 34 V N 1.483 121.364 119.914 -0.055 0.000 2.287 34 V HA -0.129 3.991 4.120 -0.000 0.000 0.248 34 V C 2.411 178.483 176.094 -0.037 0.000 1.053 34 V CA 1.392 63.668 62.300 -0.039 0.000 1.027 34 V CB -0.624 31.180 31.823 -0.032 0.000 0.646 34 V HN 0.315 nan 8.190 nan 0.000 0.447 35 L N -0.345 120.854 121.223 -0.040 0.000 2.017 35 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 35 L C 2.208 179.058 176.870 -0.035 0.000 1.073 35 L CA 1.909 56.730 54.840 -0.033 0.000 0.745 35 L CB -0.726 41.314 42.059 -0.033 0.000 0.894 35 L HN 0.325 nan 8.230 nan 0.000 0.432 36 L N -1.218 119.971 121.223 -0.057 0.000 2.079 36 L HA -0.158 4.182 4.340 -0.000 0.000 0.210 36 L C 2.275 179.125 176.870 -0.033 0.000 1.081 36 L CA 1.794 56.598 54.840 -0.060 0.000 0.752 36 L CB -0.647 41.339 42.059 -0.121 0.000 0.896 36 L HN 0.122 nan 8.230 nan 0.000 0.433 37 V N -0.312 119.584 119.914 -0.032 0.000 2.515 37 V HA -0.250 3.870 4.120 -0.000 0.000 0.250 37 V C 2.439 178.534 176.094 0.002 0.000 1.058 37 V CA 1.924 64.219 62.300 -0.009 0.000 1.064 37 V CB -0.519 31.298 31.823 -0.010 0.000 0.675 37 V HN 0.442 nan 8.190 nan 0.000 0.461 38 I N -0.513 120.053 120.570 -0.005 0.000 2.439 38 I HA -0.134 4.036 4.170 -0.000 0.000 0.251 38 I C 2.272 178.398 176.117 0.016 0.000 1.139 38 I CA 0.879 62.179 61.300 -0.000 0.000 1.438 38 I CB -0.266 37.729 38.000 -0.009 0.000 1.085 38 I HN 0.136 nan 8.210 nan 0.000 0.427 39 V N 1.029 120.952 119.914 0.015 0.000 2.453 39 V HA -0.202 3.918 4.120 -0.000 0.000 0.247 39 V C 2.347 178.471 176.094 0.050 0.000 1.048 39 V CA 1.376 63.696 62.300 0.032 0.000 1.049 39 V CB -0.336 31.497 31.823 0.017 0.000 0.672 39 V HN 0.358 nan 8.190 nan 0.000 0.457 40 L N -0.775 120.469 121.223 0.034 0.000 2.046 40 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 40 L C 2.356 179.287 176.870 0.100 0.000 1.077 40 L CA 1.533 56.401 54.840 0.048 0.000 0.747 40 L CB -0.495 41.584 42.059 0.034 0.000 0.896 40 L HN 0.305 nan 8.230 nan 0.000 0.432 41 L N -0.623 120.650 121.223 0.082 0.000 2.023 41 L HA -0.111 4.229 4.340 -0.000 0.000 0.205 41 L C 2.931 179.876 176.870 0.124 0.000 1.073 41 L CA 1.071 55.967 54.840 0.093 0.000 0.745 41 L CB -0.838 41.245 42.059 0.040 0.000 0.900 41 L HN 0.186 nan 8.230 nan 0.000 0.435 42 A N 0.698 123.574 122.820 0.093 0.000 1.883 42 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 42 A C 2.401 180.116 177.584 0.218 0.000 1.186 42 A CA 1.976 54.084 52.037 0.119 0.000 0.624 42 A CB -1.456 17.587 19.000 0.073 0.000 0.822 42 A HN 0.457 nan 8.150 nan 0.000 0.444 43 G N -0.832 108.089 108.800 0.202 0.000 2.440 43 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.218 43 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.218 43 G C 1.835 176.959 174.900 0.373 0.000 1.154 43 G CA 1.397 46.661 45.100 0.273 0.000 0.767 43 G HN 0.496 nan 8.290 nan 0.000 0.552 44 S N -0.370 115.545 115.700 0.359 0.000 2.368 44 S HA -0.147 4.323 4.470 -0.000 0.000 0.225 44 S C 1.957 176.782 174.600 0.374 0.000 1.030 44 S CA 1.287 59.728 58.200 0.401 0.000 0.999 44 S CB -0.455 62.956 63.200 0.352 0.000 0.844 44 S HN 0.539 nan 8.310 nan 0.000 0.459 45 Y N 2.075 122.502 120.300 0.212 0.000 2.145 45 Y HA -0.073 4.477 4.550 -0.000 0.000 0.286 45 Y C 1.856 177.876 175.900 0.201 0.000 1.145 45 Y CA 1.370 59.585 58.100 0.191 0.000 1.148 45 Y CB -0.329 38.148 38.460 0.029 0.000 0.981 45 Y HN 0.135 nan 8.280 nan 0.000 0.507 46 L N -0.490 120.885 121.223 0.254 0.000 2.217 46 L HA -0.110 4.230 4.340 -0.000 0.000 0.211 46 L C 2.723 179.633 176.870 0.066 0.000 1.107 46 L CA 0.796 55.717 54.840 0.136 0.000 0.783 46 L CB -0.838 41.341 42.059 0.200 0.000 0.919 46 L HN 0.320 nan 8.230 nan 0.000 0.442 47 A N -0.053 122.820 122.820 0.089 0.000 1.855 47 A HA -0.144 4.176 4.320 -0.000 0.000 0.215 47 A C 2.357 179.875 177.584 -0.110 0.000 1.191 47 A CA 1.698 53.706 52.037 -0.048 0.000 0.613 47 A CB -0.879 18.000 19.000 -0.203 0.000 0.829 47 A HN 0.124 nan 8.150 nan 0.000 0.442 48 V N -0.172 119.689 119.914 -0.087 0.000 2.282 48 V HA -0.265 3.855 4.120 -0.000 0.000 0.249 48 V C 2.539 178.536 176.094 -0.161 0.000 1.057 48 V CA 2.150 64.352 62.300 -0.164 0.000 1.032 48 V CB -0.801 30.881 31.823 -0.235 0.000 0.645 48 V HN 0.595 nan 8.190 nan 0.000 0.447 49 L N 0.488 121.616 121.223 -0.158 0.000 2.083 49 L HA -0.103 4.237 4.340 -0.000 0.000 0.209 49 L C 2.333 179.154 176.870 -0.081 0.000 1.083 49 L CA 2.375 57.121 54.840 -0.156 0.000 0.752 49 L CB -0.828 41.098 42.059 -0.222 0.000 0.899 49 L HN 0.241 nan 8.230 nan 0.000 0.433 50 A N -1.245 121.549 122.820 -0.043 0.000 1.898 50 A HA -0.074 4.246 4.320 -0.000 0.000 0.214 50 A C 2.124 179.710 177.584 0.004 0.000 1.183 50 A CA 1.184 53.237 52.037 0.026 0.000 0.622 50 A CB -0.407 18.651 19.000 0.097 0.000 0.824 50 A HN 0.462 nan 8.150 nan 0.000 0.444 51 E N 0.438 120.602 120.200 -0.059 0.000 2.152 51 E HA -0.041 4.309 4.350 -0.000 0.000 0.192 51 E C 0.558 177.111 176.600 -0.077 0.000 0.983 51 E CA 0.200 56.551 56.400 -0.081 0.000 0.818 51 E CB -0.200 29.410 29.700 -0.149 0.000 0.758 51 E HN 0.494 nan 8.360 nan 0.000 0.467 52 R N -0.079 120.368 120.500 -0.089 0.000 2.623 52 R HA 0.175 4.515 4.340 -0.000 0.000 0.271 52 R C 1.059 177.330 176.300 -0.048 0.000 1.043 52 R CA 0.909 56.960 56.100 -0.081 0.000 1.083 52 R CB 0.327 30.569 30.300 -0.098 0.000 0.974 52 R HN 0.311 nan 8.270 nan 0.000 0.436 53 G N 0.629 109.405 108.800 -0.040 0.000 2.213 53 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.226 53 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.226 53 G C -0.064 174.827 174.900 -0.016 0.000 0.992 53 G CA -0.089 44.998 45.100 -0.021 0.000 0.632 53 G HN 0.818 nan 8.290 nan 0.000 0.511 54 A N 1.317 124.123 122.820 -0.024 0.000 2.273 54 A HA 0.760 5.080 4.320 -0.000 0.000 0.320 54 A C -2.046 175.521 177.584 -0.029 0.000 1.358 54 A CA -1.267 50.758 52.037 -0.020 0.000 0.910 54 A CB 0.687 19.675 19.000 -0.019 0.000 1.159 54 A HN 0.117 nan 8.150 nan 0.000 0.526 55 P HA 0.265 nan 4.420 nan 0.000 0.264 55 P C 1.183 178.467 177.300 -0.027 0.000 1.183 55 P CA 1.870 64.955 63.100 -0.024 0.000 0.763 55 P CB 0.764 32.454 31.700 -0.016 0.000 0.807 56 G N 1.767 110.545 108.800 -0.036 0.000 2.225 56 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.254 56 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.254 56 G C 0.491 175.351 174.900 -0.065 0.000 0.988 56 G CA -0.017 45.059 45.100 -0.040 0.000 0.625 56 G HN 0.861 nan 8.290 nan 0.000 0.527 57 A N 0.333 123.110 122.820 -0.072 0.000 2.498 57 A HA 0.561 4.881 4.320 -0.000 0.000 0.239 57 A C 1.252 178.756 177.584 -0.133 0.000 1.068 57 A CA 1.402 53.376 52.037 -0.106 0.000 0.766 57 A CB 0.189 19.131 19.000 -0.098 0.000 1.003 57 A HN 1.141 nan 8.150 nan 0.000 0.497 58 Q N 1.274 120.962 119.800 -0.186 0.000 2.211 58 Q HA 0.219 4.559 4.340 -0.000 0.000 0.242 58 Q C 0.028 175.916 176.000 -0.188 0.000 0.825 58 Q CA -0.357 55.339 55.803 -0.177 0.000 0.951 58 Q CB 0.033 28.650 28.738 -0.202 0.000 1.130 58 Q HN 0.456 nan 8.270 nan 0.000 0.496 59 L N 3.410 124.483 121.223 -0.250 0.000 2.583 59 L HA 0.272 4.612 4.340 -0.000 0.000 0.239 59 L C 0.407 177.131 176.870 -0.242 0.000 1.347 59 L CA 0.053 54.712 54.840 -0.301 0.000 1.246 59 L CB -0.056 41.688 42.059 -0.524 0.000 1.496 59 L HN 0.468 nan 8.230 nan 0.000 0.413 60 I N -2.112 118.343 120.570 -0.191 0.000 4.240 60 I HA 0.331 4.501 4.170 -0.000 0.000 0.331 60 I C -0.128 175.830 176.117 -0.265 0.000 1.381 60 I CA -0.045 61.131 61.300 -0.207 0.000 1.136 60 I CB 0.280 38.180 38.000 -0.167 0.000 1.137 60 I HN 0.338 nan 8.210 nan 0.000 0.411 61 T N -3.389 111.030 114.554 -0.227 0.000 2.876 61 T HA 0.453 4.803 4.350 -0.000 0.000 0.289 61 T C 0.397 174.996 174.700 -0.169 0.000 1.014 61 T CA -0.524 61.410 62.100 -0.278 0.000 0.986 61 T CB 1.510 70.299 68.868 -0.132 0.000 1.021 61 T HN 0.189 nan 8.240 nan 0.000 0.458 62 Y N 1.323 121.651 120.300 0.047 0.000 2.114 62 Y HA -0.064 4.486 4.550 -0.000 0.000 0.282 62 Y C -0.613 175.362 175.900 0.125 0.000 1.165 62 Y CA 1.276 59.430 58.100 0.090 0.000 1.148 62 Y CB -1.894 36.624 38.460 0.096 0.000 0.972 62 Y HN 0.516 nan 8.280 nan 0.000 0.504 63 P HA -0.218 nan 4.420 nan 0.000 0.213 63 P C 1.115 178.563 177.300 0.246 0.000 1.170 63 P CA 2.251 65.478 63.100 0.212 0.000 0.898 63 P CB -0.168 31.616 31.700 0.140 0.000 0.787 64 R N -0.174 120.457 120.500 0.218 0.000 2.189 64 R HA 0.059 4.399 4.340 -0.000 0.000 0.223 64 R C 2.034 178.576 176.300 0.402 0.000 1.092 64 R CA 1.453 57.745 56.100 0.320 0.000 0.989 64 R CB -1.341 29.095 30.300 0.227 0.000 0.876 64 R HN 0.036 nan 8.270 nan 0.000 0.457 65 A N 1.871 124.873 122.820 0.304 0.000 1.930 65 A HA -0.096 4.224 4.320 -0.000 0.000 0.217 65 A C 2.125 179.998 177.584 0.482 0.000 1.175 65 A CA 1.020 53.270 52.037 0.356 0.000 0.627 65 A CB -0.345 18.803 19.000 0.247 0.000 0.815 65 A HN 0.330 nan 8.150 nan 0.000 0.443 66 L N -0.755 120.699 121.223 0.386 0.000 2.141 66 L HA -0.078 4.262 4.340 -0.000 0.000 0.209 66 L C 2.158 179.224 176.870 0.328 0.000 1.094 66 L CA 1.801 56.834 54.840 0.322 0.000 0.763 66 L CB -0.697 41.522 42.059 0.265 0.000 0.908 66 L HN 0.729 nan 8.230 nan 0.000 0.437 67 W N -1.004 120.415 121.300 0.198 0.000 2.418 67 W HA -0.240 4.420 4.660 -0.000 0.000 0.292 67 W C 2.122 178.752 176.519 0.185 0.000 1.213 67 W CA 0.935 58.380 57.345 0.166 0.000 1.283 67 W CB -0.783 28.770 29.460 0.156 0.000 1.119 67 W HN 0.435 nan 8.180 nan 0.000 0.542 68 W N 3.203 124.438 121.300 -0.108 0.000 2.354 68 W HA -0.265 4.395 4.660 -0.000 0.000 0.315 68 W C 2.886 179.299 176.519 -0.176 0.000 1.206 68 W CA 3.754 60.966 57.345 -0.222 0.000 1.290 68 W CB -0.856 28.593 29.460 -0.019 0.000 1.152 68 W HN -0.053 nan 8.180 nan 0.000 0.489 69 S N 0.197 115.665 115.700 -0.388 0.000 2.383 69 S HA -0.254 4.216 4.470 -0.000 0.000 0.229 69 S C 1.785 176.089 174.600 -0.494 0.000 1.030 69 S CA 1.929 59.713 58.200 -0.694 0.000 1.002 69 S CB -1.245 61.879 63.200 -0.127 0.000 0.829 69 S HN 0.190 nan 8.310 nan 0.000 0.467 70 V N 3.802 123.536 119.914 -0.300 0.000 2.307 70 V HA -0.193 3.927 4.120 -0.000 0.000 0.245 70 V C 2.861 178.737 176.094 -0.363 0.000 1.045 70 V CA 2.138 64.306 62.300 -0.219 0.000 1.024 70 V CB -1.066 30.721 31.823 -0.060 0.000 0.651 70 V HN 0.827 nan 8.190 nan 0.000 0.449 71 E N -0.140 119.698 120.200 -0.603 0.000 2.338 71 E HA -0.163 4.187 4.350 -0.000 0.000 0.197 71 E C 1.808 178.105 176.600 -0.506 0.000 1.007 71 E CA 1.558 57.593 56.400 -0.607 0.000 0.849 71 E CB -0.392 28.830 29.700 -0.796 0.000 0.774 71 E HN 0.561 nan 8.360 nan 0.000 0.506 72 T N 0.716 114.913 114.554 -0.594 0.000 2.939 72 T HA 0.119 4.469 4.350 -0.000 0.000 0.254 72 T C 2.040 176.541 174.700 -0.332 0.000 1.041 72 T CA 0.841 62.629 62.100 -0.520 0.000 1.142 72 T CB -0.071 68.287 68.868 -0.850 0.000 0.874 72 T HN 0.366 nan 8.240 nan 0.000 0.452 73 A N 2.060 124.703 122.820 -0.295 0.000 1.933 73 A HA -0.112 4.208 4.320 -0.000 0.000 0.218 73 A C 2.505 180.053 177.584 -0.060 0.000 1.175 73 A CA 2.104 54.072 52.037 -0.116 0.000 0.628 73 A CB -1.147 17.828 19.000 -0.042 0.000 0.814 73 A HN 0.601 nan 8.150 nan 0.000 0.444 74 T N -3.408 111.049 114.554 -0.160 0.000 3.113 74 T HA 0.104 4.454 4.350 -0.000 0.000 0.256 74 T C 1.065 175.603 174.700 -0.270 0.000 1.131 74 T CA 1.648 63.585 62.100 -0.271 0.000 1.074 74 T CB -0.872 67.817 68.868 -0.299 0.000 0.944 74 T HN 1.496 nan 8.240 nan 0.000 0.516 75 T N -1.687 112.727 114.554 -0.233 0.000 6.885 75 T HA -0.261 4.089 4.350 -0.000 0.000 0.286 75 T C 1.097 175.653 174.700 -0.240 0.000 2.119 75 T CA 0.706 62.683 62.100 -0.205 0.000 3.358 75 T CB -2.793 65.983 68.868 -0.152 0.000 1.764 75 T HN 0.386 nan 8.240 nan 0.000 1.202 76 V N 1.534 121.252 119.914 -0.327 0.000 2.295 76 V HA 0.203 4.323 4.120 -0.000 0.000 0.246 76 V C 2.598 178.443 176.094 -0.416 0.000 1.049 76 V CA 1.876 63.918 62.300 -0.430 0.000 1.024 76 V CB -1.491 29.939 31.823 -0.655 0.000 0.648 76 V HN 1.826 nan 8.190 nan 0.000 0.447 77 G N -0.636 107.947 108.800 -0.362 0.000 2.395 77 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.292 77 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.292 77 G C 0.290 175.164 174.900 -0.044 0.000 0.953 77 G CA 0.906 45.903 45.100 -0.171 0.000 1.207 77 G HN 0.575 nan 8.290 nan 0.000 0.503 78 Y N -0.510 119.807 120.300 0.028 0.000 2.228 78 Y HA -0.015 4.535 4.550 -0.000 0.000 0.285 78 Y C 2.660 178.640 175.900 0.133 0.000 1.178 78 Y CA 1.516 59.670 58.100 0.089 0.000 1.202 78 Y CB 0.036 38.581 38.460 0.142 0.000 0.974 78 Y HN 1.185 nan 8.280 nan 0.000 0.527 79 G N -0.401 108.609 108.800 0.350 0.000 2.163 79 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.213 79 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.213 79 G C 0.570 175.692 174.900 0.370 0.000 0.991 79 G CA 0.440 45.772 45.100 0.386 0.000 0.653 79 G HN 0.480 nan 8.290 nan 0.000 0.518 80 D N 0.021 120.610 120.400 0.314 0.000 2.194 80 D HA 0.170 4.810 4.640 -0.000 0.000 0.204 80 D C 1.136 177.500 176.300 0.106 0.000 0.964 80 D CA 0.832 54.957 54.000 0.209 0.000 0.846 80 D CB 0.198 41.157 40.800 0.266 0.000 0.962 80 D HN 0.536 nan 8.370 nan 0.000 0.490 81 L N -0.437 120.892 121.223 0.177 0.000 2.445 81 L HA 0.537 4.877 4.340 -0.000 0.000 0.262 81 L C -1.610 175.367 176.870 0.179 0.000 0.974 81 L CA -1.435 53.417 54.840 0.021 0.000 0.822 81 L CB 2.282 44.427 42.059 0.143 0.000 1.339 81 L HN 0.039 nan 8.230 nan 0.000 0.409 82 Y N 1.192 121.475 120.300 -0.028 0.000 2.522 82 Y HA 0.576 5.126 4.550 -0.000 0.000 0.326 82 Y C -3.159 172.637 175.900 -0.172 0.000 1.198 82 Y CA -2.339 55.755 58.100 -0.011 0.000 1.112 82 Y CB 0.473 39.006 38.460 0.122 0.000 1.342 82 Y HN 0.280 nan 8.280 nan 0.000 0.460 83 P HA 0.201 nan 4.420 nan 0.000 0.272 83 P C 0.387 177.745 177.300 0.098 0.000 1.223 83 P CA -0.066 62.999 63.100 -0.059 0.000 0.784 83 P CB 2.409 34.058 31.700 -0.085 0.000 0.923 84 V N -1.414 118.520 119.914 0.033 0.000 3.604 84 V HA 0.158 4.278 4.120 -0.000 0.000 0.277 84 V C 0.835 176.937 176.094 0.012 0.000 1.399 84 V CA 0.667 63.001 62.300 0.057 0.000 1.034 84 V CB -0.487 31.367 31.823 0.052 0.000 0.824 84 V HN 0.652 nan 8.190 nan 0.000 0.439 85 T N -1.661 112.891 114.554 -0.003 0.000 2.902 85 T HA 0.519 4.869 4.350 -0.000 0.000 0.280 85 T C 0.883 175.558 174.700 -0.041 0.000 0.992 85 T CA 0.211 62.305 62.100 -0.010 0.000 1.015 85 T CB 2.193 71.077 68.868 0.027 0.000 1.044 85 T HN 0.226 nan 8.240 nan 0.000 0.520 86 L N 0.208 121.355 121.223 -0.127 0.000 2.017 86 L HA 0.177 4.517 4.340 -0.000 0.000 0.208 86 L C 2.168 178.867 176.870 -0.284 0.000 1.073 86 L CA 1.391 56.064 54.840 -0.280 0.000 0.745 86 L CB -1.070 40.691 42.059 -0.498 0.000 0.894 86 L HN 0.848 nan 8.230 nan 0.000 0.432 87 W N -0.159 121.148 121.300 0.011 0.000 2.402 87 W HA 0.049 4.709 4.660 -0.000 0.000 0.286 87 W C 2.427 178.959 176.519 0.023 0.000 1.221 87 W CA 0.722 58.078 57.345 0.019 0.000 1.257 87 W CB -0.664 28.803 29.460 0.012 0.000 1.120 87 W HN 0.315 nan 8.180 nan 0.000 0.551 88 G N 0.424 109.333 108.800 0.181 0.000 2.408 88 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.217 88 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.217 88 G C 1.509 176.475 174.900 0.110 0.000 1.150 88 G CA 0.553 45.706 45.100 0.089 0.000 0.776 88 G HN 0.180 nan 8.290 nan 0.000 0.542 89 R N -0.782 119.769 120.500 0.085 0.000 2.115 89 R HA 0.025 4.365 4.340 -0.000 0.000 0.226 89 R C 2.576 178.947 176.300 0.117 0.000 1.100 89 R CA 0.896 57.055 56.100 0.099 0.000 0.980 89 R CB -0.531 29.789 30.300 0.032 0.000 0.875 89 R HN 0.349 nan 8.270 nan 0.000 0.445 90 C N -0.058 119.307 119.300 0.109 0.000 2.446 90 C HA -0.055 4.405 4.460 -0.000 0.000 0.277 90 C C 2.643 177.749 174.990 0.193 0.000 1.275 90 C CA 0.510 59.611 59.018 0.137 0.000 1.727 90 C CB -0.523 27.336 27.740 0.199 0.000 2.010 90 C HN 0.289 nan 8.230 nan 0.000 0.486 91 V N 1.303 121.361 119.914 0.240 0.000 2.332 91 V HA -0.249 3.871 4.120 -0.000 0.000 0.248 91 V C 2.670 178.938 176.094 0.291 0.000 1.055 91 V CA 2.238 64.695 62.300 0.260 0.000 1.038 91 V CB -1.222 30.770 31.823 0.282 0.000 0.651 91 V HN 0.618 nan 8.190 nan 0.000 0.450 92 A N -0.162 122.868 122.820 0.350 0.000 1.865 92 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 92 A C 2.402 180.081 177.584 0.159 0.000 1.191 92 A CA 2.307 54.561 52.037 0.362 0.000 0.623 92 A CB -0.849 18.400 19.000 0.415 0.000 0.826 92 A HN 0.336 nan 8.150 nan 0.000 0.444 93 V N -0.243 119.748 119.914 0.128 0.000 2.282 93 V HA -0.280 3.840 4.120 -0.000 0.000 0.249 93 V C 2.584 178.714 176.094 0.061 0.000 1.057 93 V CA 2.144 64.489 62.300 0.074 0.000 1.032 93 V CB -0.925 30.936 31.823 0.063 0.000 0.645 93 V HN 0.391 nan 8.190 nan 0.000 0.447 94 V N -0.411 119.552 119.914 0.083 0.000 2.343 94 V HA -0.229 3.891 4.120 -0.000 0.000 0.247 94 V C 2.396 178.514 176.094 0.041 0.000 1.051 94 V CA 1.975 64.315 62.300 0.067 0.000 1.036 94 V CB -0.489 31.387 31.823 0.090 0.000 0.654 94 V HN 0.424 nan 8.190 nan 0.000 0.451 95 V N -0.633 119.303 119.914 0.037 0.000 2.427 95 V HA -0.304 3.816 4.120 -0.000 0.000 0.248 95 V C 2.313 178.373 176.094 -0.056 0.000 1.051 95 V CA 2.254 64.537 62.300 -0.029 0.000 1.048 95 V CB -0.554 31.203 31.823 -0.110 0.000 0.666 95 V HN 0.459 nan 8.190 nan 0.000 0.456 96 M N -0.711 118.862 119.600 -0.044 0.000 2.099 96 M HA -0.132 4.348 4.480 -0.000 0.000 0.262 96 M C 2.220 178.513 176.300 -0.012 0.000 1.067 96 M CA 1.626 56.898 55.300 -0.046 0.000 1.124 96 M CB -0.509 32.073 32.600 -0.031 0.000 1.353 96 M HN 0.206 nan 8.290 nan 0.000 0.410 97 V N 0.386 120.302 119.914 0.004 0.000 2.407 97 V HA -0.225 3.895 4.120 -0.000 0.000 0.248 97 V C 2.598 178.700 176.094 0.015 0.000 1.055 97 V CA 1.935 64.242 62.300 0.012 0.000 1.049 97 V CB -1.246 30.587 31.823 0.017 0.000 0.662 97 V HN 0.518 nan 8.190 nan 0.000 0.455 98 A N 0.443 123.269 122.820 0.010 0.000 1.969 98 A HA -0.019 4.301 4.320 -0.000 0.000 0.218 98 A C 2.376 179.965 177.584 0.009 0.000 1.169 98 A CA 1.777 53.815 52.037 0.002 0.000 0.635 98 A CB -0.993 18.006 19.000 -0.002 0.000 0.810 98 A HN 0.515 nan 8.150 nan 0.000 0.445 99 G N 0.061 108.882 108.800 0.034 0.000 2.394 99 G HA2 -0.117 3.842 3.960 -0.000 0.000 0.214 99 G HA3 -0.117 3.842 3.960 -0.000 0.000 0.214 99 G C 1.508 176.539 174.900 0.217 0.000 1.176 99 G CA 1.028 46.205 45.100 0.128 0.000 0.786 99 G HN 0.450 nan 8.290 nan 0.000 0.533 100 I N 0.866 121.502 120.570 0.109 0.000 2.286 100 I HA -0.145 4.025 4.170 -0.000 0.000 0.248 100 I C 2.921 179.098 176.117 0.099 0.000 1.115 100 I CA 1.319 62.680 61.300 0.101 0.000 1.392 100 I CB -0.349 37.672 38.000 0.035 0.000 1.065 100 I HN 0.084 nan 8.210 nan 0.000 0.418 101 T N -0.104 114.483 114.554 0.055 0.000 2.777 101 T HA -0.110 4.240 4.350 -0.000 0.000 0.266 101 T C 2.143 176.848 174.700 0.008 0.000 1.040 101 T CA 1.607 63.723 62.100 0.027 0.000 1.141 101 T CB -0.059 68.814 68.868 0.008 0.000 0.868 101 T HN 0.282 nan 8.240 nan 0.000 0.444 102 S N 1.141 116.823 115.700 -0.029 0.000 2.343 102 S HA -0.021 4.449 4.470 -0.000 0.000 0.219 102 S C 1.721 176.235 174.600 -0.142 0.000 1.033 102 S CA 1.136 59.256 58.200 -0.134 0.000 1.014 102 S CB -0.640 62.400 63.200 -0.267 0.000 0.915 102 S HN 0.441 nan 8.310 nan 0.000 0.435 103 F N 1.943 121.888 119.950 -0.009 0.000 2.126 103 F HA -0.090 4.437 4.527 -0.000 0.000 0.299 103 F C 2.682 178.480 175.800 -0.003 0.000 1.096 103 F CA 1.032 59.030 58.000 -0.003 0.000 1.255 103 F CB -0.957 38.036 39.000 -0.011 0.000 0.997 103 F HN 0.330 nan 8.300 nan 0.000 0.479 104 G N -0.232 108.665 108.800 0.161 0.000 2.422 104 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.218 104 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.218 104 G C 1.650 176.572 174.900 0.038 0.000 1.146 104 G CA 0.681 45.832 45.100 0.085 0.000 0.769 104 G HN 0.410 nan 8.290 nan 0.000 0.547 105 L N 0.530 121.761 121.223 0.014 0.000 2.275 105 L HA 0.052 4.392 4.340 -0.000 0.000 0.215 105 L C 2.603 179.460 176.870 -0.022 0.000 1.119 105 L CA 0.529 55.359 54.840 -0.017 0.000 0.790 105 L CB 0.065 42.105 42.059 -0.031 0.000 0.919 105 L HN 0.091 nan 8.230 nan 0.000 0.443 106 V N -0.822 119.096 119.914 0.006 0.000 2.488 106 V HA -0.204 3.916 4.120 -0.000 0.000 0.246 106 V C 2.465 178.575 176.094 0.028 0.000 1.046 106 V CA 2.031 64.351 62.300 0.034 0.000 1.053 106 V CB -0.356 31.509 31.823 0.070 0.000 0.679 106 V HN 0.467 nan 8.190 nan 0.000 0.458 107 T N 0.681 115.261 114.554 0.044 0.000 2.746 107 T HA -0.174 4.176 4.350 -0.000 0.000 0.267 107 T C 2.024 176.702 174.700 -0.037 0.000 1.039 107 T CA 1.737 63.855 62.100 0.029 0.000 1.142 107 T CB -0.363 68.534 68.868 0.048 0.000 0.866 107 T HN 0.551 nan 8.240 nan 0.000 0.444 108 A N 1.035 123.822 122.820 -0.054 0.000 1.969 108 A HA 0.281 4.601 4.320 -0.000 0.000 0.218 108 A C 2.544 180.007 177.584 -0.203 0.000 1.169 108 A CA 1.572 53.550 52.037 -0.098 0.000 0.635 108 A CB -0.796 18.162 19.000 -0.071 0.000 0.810 108 A HN 0.497 nan 8.150 nan 0.000 0.445 109 A N -0.405 122.273 122.820 -0.237 0.000 1.968 109 A HA 0.108 4.428 4.320 -0.000 0.000 0.217 109 A C 2.068 179.279 177.584 -0.620 0.000 1.169 109 A CA 1.152 52.899 52.037 -0.483 0.000 0.638 109 A CB -0.418 18.338 19.000 -0.406 0.000 0.812 109 A HN 0.451 nan 8.150 nan 0.000 0.446 110 L N -1.013 120.018 121.223 -0.320 0.000 2.156 110 L HA -0.092 4.248 4.340 -0.000 0.000 0.208 110 L C 3.012 179.565 176.870 -0.528 0.000 1.095 110 L CA 0.816 55.466 54.840 -0.316 0.000 0.770 110 L CB -0.437 41.514 42.059 -0.179 0.000 0.914 110 L HN 0.431 nan 8.230 nan 0.000 0.439 111 A N -0.212 122.432 122.820 -0.294 0.000 1.898 111 A HA -0.162 4.158 4.320 -0.000 0.000 0.216 111 A C 2.348 179.824 177.584 -0.179 0.000 1.181 111 A CA 2.131 54.078 52.037 -0.149 0.000 0.620 111 A CB -0.777 18.180 19.000 -0.071 0.000 0.819 111 A HN 0.346 nan 8.150 nan 0.000 0.442 112 T N -1.459 112.899 114.554 -0.326 0.000 2.708 112 T HA -0.199 4.151 4.350 -0.000 0.000 0.266 112 T C 1.521 176.048 174.700 -0.288 0.000 1.037 112 T CA 1.499 63.366 62.100 -0.389 0.000 1.146 112 T CB -0.369 68.037 68.868 -0.770 0.000 0.865 112 T HN 0.745 nan 8.240 nan 0.000 0.435 113 W N 1.645 122.587 121.300 -0.596 0.000 2.338 113 W HA -0.092 4.568 4.660 -0.000 0.000 0.304 113 W C 1.452 177.981 176.519 0.017 0.000 1.212 113 W CA 0.644 57.843 57.345 -0.244 0.000 1.264 113 W CB -0.788 28.588 29.460 -0.141 0.000 1.142 113 W HN 0.163 nan 8.180 nan 0.000 0.512 114 F N -0.189 119.679 119.950 -0.136 0.000 2.206 114 F HA -0.123 4.404 4.527 -0.000 0.000 0.298 114 F C 2.433 178.135 175.800 -0.164 0.000 1.090 114 F CA 1.170 59.003 58.000 -0.278 0.000 1.323 114 F CB -1.550 37.332 39.000 -0.197 0.000 1.028 114 F HN -0.297 nan 8.300 nan 0.000 0.492 115 V N 0.022 119.985 119.914 0.082 0.000 2.343 115 V HA -0.216 3.904 4.120 -0.000 0.000 0.247 115 V C 2.677 178.795 176.094 0.039 0.000 1.051 115 V CA 2.050 64.372 62.300 0.038 0.000 1.036 115 V CB -1.446 30.383 31.823 0.010 0.000 0.654 115 V HN 0.431 nan 8.190 nan 0.000 0.451 116 G N -0.531 108.299 108.800 0.050 0.000 2.408 116 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.217 116 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.217 116 G C 1.853 176.801 174.900 0.080 0.000 1.150 116 G CA 1.199 46.349 45.100 0.082 0.000 0.776 116 G HN 0.539 nan 8.290 nan 0.000 0.542 117 R N 0.556 121.087 120.500 0.052 0.000 2.092 117 R HA 0.073 4.413 4.340 -0.000 0.000 0.231 117 R C 2.238 178.538 176.300 -0.001 0.000 1.119 117 R CA 1.966 58.077 56.100 0.019 0.000 0.970 117 R CB -0.999 29.252 30.300 -0.082 0.000 0.864 117 R HN 0.482 nan 8.270 nan 0.000 0.440 118 E N 0.516 120.707 120.200 -0.014 0.000 2.204 118 E HA -0.141 4.209 4.350 -0.000 0.000 0.194 118 E C 2.081 178.688 176.600 0.011 0.000 0.989 118 E CA 1.264 57.651 56.400 -0.022 0.000 0.824 118 E CB 0.029 29.709 29.700 -0.033 0.000 0.756 118 E HN 0.654 nan 8.360 nan 0.000 0.477 119 Q N 0.370 120.196 119.800 0.043 0.000 1.990 119 Q HA -0.148 4.192 4.340 -0.000 0.000 0.200 119 Q C 2.150 178.201 176.000 0.085 0.000 0.980 119 Q CA 1.654 57.510 55.803 0.088 0.000 0.832 119 Q CB -0.330 28.481 28.738 0.123 0.000 0.897 119 Q HN 0.482 nan 8.270 nan 0.000 0.427 120 E N 0.636 120.876 120.200 0.066 0.000 2.097 120 E HA -0.220 4.130 4.350 -0.000 0.000 0.196 120 E C 2.079 178.703 176.600 0.041 0.000 1.000 120 E CA 1.092 57.525 56.400 0.055 0.000 0.804 120 E CB -0.162 29.573 29.700 0.058 0.000 0.740 120 E HN 0.175 nan 8.360 nan 0.000 0.454 121 R N 0.682 121.198 120.500 0.027 0.000 2.120 121 R HA -0.067 4.273 4.340 -0.000 0.000 0.234 121 R C 1.780 178.089 176.300 0.014 0.000 1.123 121 R CA 0.974 57.080 56.100 0.010 0.000 0.975 121 R CB 0.203 30.495 30.300 -0.013 0.000 0.866 121 R HN -0.024 nan 8.270 nan 0.000 0.446 122 R N -0.502 120.014 120.500 0.026 0.000 2.310 122 R HA 0.090 4.430 4.340 -0.000 0.000 0.202 122 R C 0.741 177.075 176.300 0.057 0.000 0.933 122 R CA 0.774 56.892 56.100 0.030 0.000 1.054 122 R CB 0.389 30.702 30.300 0.022 0.000 0.985 122 R HN 0.484 nan 8.270 nan 0.000 0.489 123 G N 1.906 110.744 108.800 0.062 0.000 2.249 123 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.273 123 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.273 123 G C 0.100 175.059 174.900 0.099 0.000 1.036 123 G CA 0.842 45.978 45.100 0.062 0.000 0.824 123 G HN 0.558 nan 8.290 nan 0.000 0.504 124 H N 0.000 119.074 119.070 0.007 0.000 2.539 124 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 124 H CA 0.000 56.053 56.048 0.008 0.000 1.023 124 H CB 0.000 29.766 29.762 0.006 0.000 1.292 124 H HN 0.000 nan 8.280 nan 0.000 0.496