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 2j03_1_S DATA FIRST_RESID 11 DATA SEQUENCE KFRVRNRIKR TGRLRLSVFR SLKHIYAQII DDEKGVTLVS ASSLALKLKG DATA SEQUENCE NKTEVARQVG RALAEKALAL GIKQVAFDRG PYKYHGRVKA LAEGAREGG 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 11 K HA 0.000 nan 4.320 nan 0.000 0.191 11 K C 0.000 176.561 176.600 -0.066 0.000 0.988 11 K CA 0.000 56.171 56.287 -0.194 0.000 0.838 11 K CB 0.000 32.398 32.500 -0.169 0.000 1.064 12 F N 0.404 120.358 119.950 0.007 0.000 2.361 12 F HA 0.573 5.100 4.527 0.000 0.000 0.364 12 F C 0.228 176.030 175.800 0.002 0.000 1.117 12 F CA -1.321 56.686 58.000 0.010 0.000 1.071 12 F CB 1.301 40.314 39.000 0.021 0.000 1.188 12 F HN 0.497 nan 8.300 nan 0.000 0.464 13 R N 1.811 122.448 120.500 0.228 0.000 2.356 13 R HA 0.212 4.552 4.340 0.000 0.000 0.234 13 R C 1.442 177.811 176.300 0.116 0.000 0.929 13 R CA -0.005 56.179 56.100 0.141 0.000 1.084 13 R CB -1.021 29.322 30.300 0.071 0.000 1.105 13 R HN 0.646 nan 8.270 nan 0.000 0.515 14 V N 1.456 121.452 119.914 0.137 0.000 2.311 14 V HA -0.486 3.634 4.120 0.000 0.000 0.249 14 V C 0.706 176.797 176.094 -0.005 0.000 1.042 14 V CA 2.408 64.730 62.300 0.037 0.000 1.105 14 V CB -0.333 31.453 31.823 -0.061 0.000 0.783 14 V HN 0.585 nan 8.190 nan 0.000 0.486 15 R N -0.498 119.985 120.500 -0.027 0.000 3.387 15 R HA -0.249 4.091 4.340 0.000 0.000 0.254 15 R C 0.721 176.972 176.300 -0.083 0.000 1.006 15 R CA 0.990 57.058 56.100 -0.053 0.000 0.677 15 R CB -2.994 27.293 30.300 -0.023 0.000 1.063 15 R HN 0.732 nan 8.270 nan 0.000 0.453 16 N N 0.871 119.493 118.700 -0.129 0.000 2.258 16 N HA -0.156 4.584 4.740 0.000 0.000 0.187 16 N C 1.390 176.794 175.510 -0.177 0.000 1.012 16 N CA 1.704 54.660 53.050 -0.157 0.000 0.870 16 N CB 0.106 38.415 38.487 -0.297 0.000 0.977 16 N HN 0.696 nan 8.380 nan 0.000 0.434 17 R N -0.027 120.358 120.500 -0.192 0.000 3.074 17 R HA 0.126 4.466 4.340 0.000 0.000 0.193 17 R C 0.841 177.083 176.300 -0.098 0.000 0.992 17 R CA -0.092 55.912 56.100 -0.160 0.000 1.177 17 R CB -0.255 29.947 30.300 -0.162 0.000 0.860 17 R HN -0.032 nan 8.270 nan 0.000 0.490 18 I N -1.553 118.970 120.570 -0.077 0.000 3.948 18 I HA -0.333 3.837 4.170 0.000 0.000 0.138 18 I C 0.900 176.991 176.117 -0.044 0.000 0.375 18 I CA 2.292 63.561 61.300 -0.052 0.000 1.240 18 I CB -0.672 37.302 38.000 -0.042 0.000 1.093 18 I HN 0.870 nan 8.210 nan 0.000 0.205 19 K N 0.999 121.368 120.400 -0.052 0.000 2.596 19 K HA 0.144 4.464 4.320 0.000 0.000 0.211 19 K C -0.363 176.213 176.600 -0.041 0.000 1.046 19 K CA -0.216 56.047 56.287 -0.040 0.000 1.202 19 K CB 0.099 32.575 32.500 -0.040 0.000 0.925 19 K HN 0.051 nan 8.250 nan 0.000 0.486 20 R N 0.435 120.909 120.500 -0.044 0.000 2.275 20 R HA 0.179 4.519 4.340 0.000 0.000 0.326 20 R C -0.023 176.262 176.300 -0.026 0.000 0.973 20 R CA -0.346 55.731 56.100 -0.038 0.000 0.854 20 R CB 1.297 31.566 30.300 -0.051 0.000 1.156 20 R HN -0.019 nan 8.270 nan 0.000 0.487 21 T N -0.457 114.087 114.554 -0.017 0.000 2.954 21 T HA 0.073 4.423 4.350 0.000 0.000 0.252 21 T C 1.221 175.916 174.700 -0.007 0.000 0.983 21 T CA 0.401 62.494 62.100 -0.012 0.000 0.941 21 T CB 0.678 69.540 68.868 -0.010 0.000 1.141 21 T HN 0.666 nan 8.240 nan 0.000 0.500 22 G N 2.472 111.269 108.800 -0.005 0.000 3.474 22 G HA2 0.358 4.318 3.960 0.000 0.000 0.269 22 G HA3 0.358 4.318 3.960 0.000 0.000 0.269 22 G C 0.108 175.009 174.900 0.002 0.000 1.339 22 G CA -0.452 44.648 45.100 -0.000 0.000 1.258 22 G HN 0.377 nan 8.290 nan 0.000 0.560 23 R N -1.803 118.696 120.500 -0.002 0.000 3.538 23 R HA -0.183 4.157 4.340 0.000 0.000 0.602 23 R C -0.165 176.137 176.300 0.004 0.000 0.241 23 R CA 0.124 56.224 56.100 -0.000 0.000 1.856 23 R CB -0.764 29.538 30.300 0.002 0.000 0.926 23 R HN 0.275 nan 8.270 nan 0.000 0.600 24 L N -0.383 120.843 121.223 0.006 0.000 3.121 24 L HA -0.225 4.115 4.340 0.000 0.000 0.581 24 L C 0.346 177.224 176.870 0.014 0.000 1.002 24 L CA 1.349 56.196 54.840 0.013 0.000 1.291 24 L CB -0.846 41.225 42.059 0.021 0.000 1.409 24 L HN 0.707 nan 8.230 nan 0.000 0.691 25 R N 3.955 124.458 120.500 0.005 0.000 2.445 25 R HA 0.536 4.876 4.340 0.000 0.000 0.308 25 R C 0.075 176.378 176.300 0.006 0.000 0.961 25 R CA -0.794 55.301 56.100 -0.009 0.000 0.862 25 R CB 1.189 31.466 30.300 -0.038 0.000 1.144 25 R HN 0.572 nan 8.270 nan 0.000 0.447 26 L N 4.229 125.462 121.223 0.017 0.000 2.598 26 L HA 0.282 4.622 4.340 0.000 0.000 0.241 26 L C -0.731 176.112 176.870 -0.044 0.000 1.244 26 L CA -0.152 54.723 54.840 0.059 0.000 1.198 26 L CB 0.692 42.883 42.059 0.221 0.000 1.448 26 L HN 0.704 nan 8.230 nan 0.000 0.406 27 S N 0.951 116.622 115.700 -0.049 0.000 2.506 27 S HA 0.117 4.587 4.470 0.000 0.000 0.291 27 S C 0.618 175.214 174.600 -0.007 0.000 1.230 27 S CA -0.457 57.695 58.200 -0.080 0.000 1.107 27 S CB 0.751 63.916 63.200 -0.060 0.000 0.942 27 S HN 0.324 nan 8.310 nan 0.000 0.502 28 V N 3.197 123.090 119.914 -0.035 0.000 3.882 28 V HA 0.624 4.744 4.120 0.000 0.000 0.271 28 V C -0.122 176.109 176.094 0.229 0.000 1.026 28 V CA -0.598 61.770 62.300 0.113 0.000 0.841 28 V CB 0.290 32.179 31.823 0.110 0.000 1.206 28 V HN 0.859 nan 8.190 nan 0.000 0.404 29 F N 0.902 120.873 119.950 0.035 0.000 3.107 29 F HA 0.318 4.845 4.527 0.000 0.000 0.287 29 F C -0.822 174.994 175.800 0.025 0.000 0.885 29 F CA -0.881 57.106 58.000 -0.021 0.000 1.352 29 F CB 0.272 39.199 39.000 -0.122 0.000 1.555 29 F HN 0.414 nan 8.300 nan 0.000 0.834 30 R N 4.261 124.658 120.500 -0.172 0.000 2.229 30 R HA 0.569 4.909 4.340 0.000 0.000 0.328 30 R C -0.125 175.852 176.300 -0.539 0.000 1.009 30 R CA 0.497 56.443 56.100 -0.257 0.000 0.864 30 R CB 1.612 31.880 30.300 -0.054 0.000 1.085 30 R HN 0.628 nan 8.270 nan 0.000 0.453 31 S N 2.914 118.306 115.700 -0.514 0.000 2.140 31 S HA 0.296 4.766 4.470 0.000 0.000 0.218 31 S C 0.627 175.108 174.600 -0.197 0.000 1.282 31 S CA -0.174 57.760 58.200 -0.443 0.000 1.050 31 S CB 0.066 63.091 63.200 -0.291 0.000 0.907 31 S HN 0.616 nan 8.310 nan 0.000 0.420 32 L N 0.144 121.280 121.223 -0.145 0.000 3.229 32 L HA 0.485 4.825 4.340 0.000 0.000 0.286 32 L C 0.802 177.617 176.870 -0.091 0.000 1.239 32 L CA -0.001 54.785 54.840 -0.090 0.000 1.035 32 L CB 0.455 42.472 42.059 -0.070 0.000 1.408 32 L HN 0.479 nan 8.230 nan 0.000 0.593 33 K N -1.055 119.278 120.400 -0.111 0.000 2.644 33 K HA 0.241 4.561 4.320 0.000 0.000 0.156 33 K C -0.174 176.504 176.600 0.130 0.000 1.957 33 K CA 0.374 56.612 56.287 -0.080 0.000 1.331 33 K CB 0.720 33.054 32.500 -0.276 0.000 2.145 33 K HN 0.231 nan 8.250 nan 0.000 0.574 34 H N 0.024 119.117 119.070 0.037 0.000 2.572 34 H HA 0.491 5.047 4.556 0.000 0.000 0.359 34 H C -0.835 174.593 175.328 0.167 0.000 1.134 34 H CA -0.807 55.284 56.048 0.073 0.000 1.187 34 H CB 2.901 32.709 29.762 0.075 0.000 1.597 34 H HN -0.021 nan 8.280 nan 0.000 0.524 35 I N 3.171 123.895 120.570 0.257 0.000 2.404 35 I HA 0.285 4.455 4.170 0.000 0.000 0.293 35 I C -1.464 174.899 176.117 0.410 0.000 0.992 35 I CA -0.807 60.657 61.300 0.273 0.000 1.149 35 I CB 0.670 38.752 38.000 0.136 0.000 1.315 35 I HN 0.517 nan 8.210 nan 0.000 0.446 36 Y N 5.981 126.322 120.300 0.069 0.000 2.393 36 Y HA 0.773 5.323 4.550 0.000 0.000 0.341 36 Y C 0.189 176.184 175.900 0.158 0.000 0.988 36 Y CA -1.464 56.716 58.100 0.133 0.000 1.078 36 Y CB 1.681 40.268 38.460 0.212 0.000 1.203 36 Y HN 0.579 nan 8.280 nan 0.000 0.453 37 A N 2.535 125.523 122.820 0.281 0.000 2.380 37 A HA 0.834 5.154 4.320 0.000 0.000 0.315 37 A C -1.158 176.527 177.584 0.169 0.000 1.101 37 A CA -0.751 51.412 52.037 0.210 0.000 0.771 37 A CB 2.131 21.245 19.000 0.189 0.000 1.287 37 A HN 0.751 nan 8.150 nan 0.000 0.436 38 Q N 1.407 121.283 119.800 0.127 0.000 2.313 38 Q HA 0.400 4.740 4.340 0.000 0.000 0.260 38 Q C -1.943 174.095 176.000 0.064 0.000 0.972 38 Q CA -0.654 55.205 55.803 0.092 0.000 0.886 38 Q CB 1.310 30.100 28.738 0.087 0.000 1.373 38 Q HN 0.620 nan 8.270 nan 0.000 0.416 39 I N 5.595 126.199 120.570 0.057 0.000 2.337 39 I HA 0.374 4.544 4.170 0.000 0.000 0.291 39 I C 0.013 176.147 176.117 0.028 0.000 1.046 39 I CA -0.115 61.212 61.300 0.045 0.000 1.324 39 I CB 0.469 38.497 38.000 0.047 0.000 1.409 39 I HN 0.599 nan 8.210 nan 0.000 0.494 40 I N 4.799 125.379 120.570 0.016 0.000 2.646 40 I HA 0.287 4.457 4.170 0.000 0.000 0.299 40 I C -0.491 175.627 176.117 0.002 0.000 1.036 40 I CA -0.847 60.456 61.300 0.006 0.000 1.074 40 I CB 2.603 40.599 38.000 -0.006 0.000 1.258 40 I HN 0.409 nan 8.210 nan 0.000 0.430 41 D N 3.683 124.084 120.400 0.001 0.000 2.349 41 D HA 0.353 4.993 4.640 0.000 0.000 0.232 41 D C -0.853 175.444 176.300 -0.006 0.000 1.071 41 D CA -0.216 53.784 54.000 -0.000 0.000 0.832 41 D CB 1.059 41.860 40.800 0.002 0.000 1.086 41 D HN 0.367 nan 8.370 nan 0.000 0.504 42 D N 2.130 122.525 120.400 -0.008 0.000 2.478 42 D HA 0.327 4.967 4.640 0.000 0.000 0.269 42 D C 0.611 176.906 176.300 -0.009 0.000 1.232 42 D CA -0.434 53.559 54.000 -0.012 0.000 1.059 42 D CB 0.511 41.302 40.800 -0.016 0.000 1.104 42 D HN 0.553 nan 8.370 nan 0.000 0.566 43 E N -1.311 118.883 120.200 -0.010 0.000 4.584 43 E HA -0.270 4.080 4.350 0.000 0.000 0.282 43 E C -0.290 176.306 176.600 -0.006 0.000 0.747 43 E CA 1.221 57.617 56.400 -0.008 0.000 1.563 43 E CB -0.621 29.076 29.700 -0.006 0.000 1.779 43 E HN 0.338 nan 8.360 nan 0.000 0.408 44 K N 0.409 120.805 120.400 -0.006 0.000 3.050 44 K HA 0.249 4.569 4.320 0.000 0.000 0.185 44 K C -0.264 176.333 176.600 -0.005 0.000 1.147 44 K CA 0.227 56.511 56.287 -0.004 0.000 0.916 44 K CB 1.439 33.938 32.500 -0.002 0.000 1.119 44 K HN 0.173 nan 8.250 nan 0.000 0.605 45 G N 1.580 110.376 108.800 -0.007 0.000 2.249 45 G HA2 0.070 4.030 3.960 0.000 0.000 0.281 45 G HA3 0.070 4.030 3.960 0.000 0.000 0.281 45 G C -0.087 174.810 174.900 -0.005 0.000 0.862 45 G CA 0.462 45.557 45.100 -0.008 0.000 1.237 45 G HN 0.225 nan 8.290 nan 0.000 0.340 46 V N 1.776 121.688 119.914 -0.004 0.000 3.167 46 V HA 0.499 4.619 4.120 0.000 0.000 0.293 46 V C -0.068 176.028 176.094 0.003 0.000 1.379 46 V CA -0.944 61.356 62.300 0.000 0.000 1.019 46 V CB 2.442 34.267 31.823 0.002 0.000 1.115 46 V HN 0.659 nan 8.190 nan 0.000 0.442 47 T N 3.123 117.681 114.554 0.008 0.000 2.912 47 T HA 0.747 5.097 4.350 0.000 0.000 0.288 47 T C 0.021 174.731 174.700 0.017 0.000 1.030 47 T CA -0.247 61.860 62.100 0.013 0.000 1.020 47 T CB 1.924 70.802 68.868 0.017 0.000 1.056 47 T HN 0.403 nan 8.240 nan 0.000 0.480 48 L N 1.335 122.570 121.223 0.021 0.000 3.031 48 L HA 0.418 4.758 4.340 0.000 0.000 0.167 48 L C 0.414 177.300 176.870 0.026 0.000 1.203 48 L CA 0.053 54.905 54.840 0.021 0.000 0.857 48 L CB -0.463 41.607 42.059 0.019 0.000 1.368 48 L HN 0.365 nan 8.230 nan 0.000 0.534 49 V N 0.936 120.868 119.914 0.031 0.000 2.732 49 V HA 0.589 4.709 4.120 0.000 0.000 0.297 49 V C 0.021 176.143 176.094 0.046 0.000 1.060 49 V CA -0.239 62.083 62.300 0.035 0.000 1.038 49 V CB 1.099 32.944 31.823 0.038 0.000 1.003 49 V HN 0.521 nan 8.190 nan 0.000 0.481 50 S N 2.071 117.798 115.700 0.046 0.000 2.536 50 S HA 0.861 5.331 4.470 0.000 0.000 0.271 50 S C -0.804 173.824 174.600 0.047 0.000 1.134 50 S CA -0.204 58.031 58.200 0.058 0.000 0.897 50 S CB 2.121 65.357 63.200 0.059 0.000 1.094 50 S HN 1.642 nan 8.310 nan 0.000 0.473 51 A N 1.936 124.790 122.820 0.057 0.000 2.872 51 A HA 0.693 5.013 4.320 0.000 0.000 0.305 51 A C 0.153 177.740 177.584 0.006 0.000 1.171 51 A CA -0.196 51.856 52.037 0.025 0.000 0.782 51 A CB 0.239 19.259 19.000 0.035 0.000 1.329 51 A HN 1.712 nan 8.150 nan 0.000 0.432 52 S N 0.884 116.537 115.700 -0.078 0.000 2.633 52 S HA 0.533 5.003 4.470 0.000 0.000 0.257 52 S C 1.283 175.721 174.600 -0.270 0.000 1.265 52 S CA 0.662 58.697 58.200 -0.274 0.000 0.980 52 S CB 1.190 64.110 63.200 -0.468 0.000 1.017 52 S HN 1.334 nan 8.310 nan 0.000 0.577 53 S N -0.668 114.778 115.700 -0.424 0.000 2.356 53 S HA 0.195 4.665 4.470 0.000 0.000 0.179 53 S C 1.503 175.875 174.600 -0.381 0.000 0.940 53 S CA -0.021 58.010 58.200 -0.282 0.000 0.955 53 S CB -0.757 62.346 63.200 -0.161 0.000 0.861 53 S HN 0.605 nan 8.310 nan 0.000 0.527 54 L N 1.602 122.417 121.223 -0.679 0.000 2.446 54 L HA 0.396 4.736 4.340 0.000 0.000 0.219 54 L C 2.208 178.800 176.870 -0.463 0.000 1.116 54 L CA 1.027 55.443 54.840 -0.707 0.000 0.844 54 L CB -1.155 40.093 42.059 -1.353 0.000 0.970 54 L HN 0.576 nan 8.230 nan 0.000 0.457 55 A N -0.715 121.840 122.820 -0.441 0.000 2.263 55 A HA -0.057 4.263 4.320 0.000 0.000 0.205 55 A C 1.888 179.357 177.584 -0.192 0.000 1.226 55 A CA 0.797 52.686 52.037 -0.246 0.000 0.810 55 A CB -0.267 18.573 19.000 -0.266 0.000 0.784 55 A HN 0.465 nan 8.150 nan 0.000 0.486 56 L N -3.264 117.831 121.223 -0.213 0.000 2.738 56 L HA 0.401 4.741 4.340 0.000 0.000 0.175 56 L C 1.070 177.866 176.870 -0.123 0.000 1.125 56 L CA 0.967 55.721 54.840 -0.143 0.000 0.857 56 L CB 0.328 42.302 42.059 -0.142 0.000 1.300 56 L HN 0.331 nan 8.230 nan 0.000 0.499 57 K N -1.613 118.697 120.400 -0.151 0.000 6.963 57 K HA 0.002 4.322 4.320 0.000 0.000 0.311 57 K C -1.071 175.456 176.600 -0.122 0.000 1.885 57 K CA 0.072 56.288 56.287 -0.118 0.000 1.077 57 K CB -0.665 31.790 32.500 -0.076 0.000 1.687 57 K HN -0.025 nan 8.250 nan 0.000 0.526 58 L N 3.745 124.916 121.223 -0.086 0.000 4.682 58 L HA -0.250 4.090 4.340 0.000 0.000 0.583 58 L C 0.049 176.879 176.870 -0.066 0.000 1.020 58 L CA 2.207 57.005 54.840 -0.070 0.000 0.459 58 L CB -0.296 41.723 42.059 -0.066 0.000 0.314 58 L HN 0.648 nan 8.230 nan 0.000 1.172 59 K N 2.814 123.188 120.400 -0.043 0.000 2.629 59 K HA -0.225 4.095 4.320 0.000 0.000 0.119 59 K C 0.855 177.442 176.600 -0.022 0.000 1.305 59 K CA 1.806 58.076 56.287 -0.028 0.000 0.812 59 K CB -0.946 31.541 32.500 -0.022 0.000 0.486 59 K HN 1.037 nan 8.250 nan 0.000 1.055 60 G N 0.036 108.833 108.800 -0.006 0.000 4.162 60 G HA2 0.055 4.015 3.960 0.000 0.000 0.252 60 G HA3 0.055 4.015 3.960 0.000 0.000 0.252 60 G C -0.670 174.242 174.900 0.020 0.000 1.064 60 G CA -0.053 45.056 45.100 0.016 0.000 0.850 60 G HN 0.554 nan 8.290 nan 0.000 0.454 61 N N 1.029 119.733 118.700 0.006 0.000 2.437 61 N HA 0.216 4.956 4.740 0.000 0.000 0.259 61 N C 1.540 177.053 175.510 0.005 0.000 0.983 61 N CA -0.743 52.309 53.050 0.004 0.000 0.937 61 N CB 0.947 39.430 38.487 -0.006 0.000 1.122 61 N HN -0.155 nan 8.380 nan 0.000 0.499 62 K N 1.644 122.051 120.400 0.011 0.000 1.975 62 K HA -0.227 4.093 4.320 0.000 0.000 0.230 62 K C 1.975 178.573 176.600 -0.003 0.000 1.044 62 K CA 2.524 58.819 56.287 0.013 0.000 1.022 62 K CB -1.594 30.912 32.500 0.009 0.000 0.739 62 K HN 0.791 nan 8.250 nan 0.000 0.446 63 T N 0.262 114.806 114.554 -0.017 0.000 2.565 63 T HA -0.259 4.091 4.350 0.000 0.000 0.265 63 T C 1.936 176.618 174.700 -0.030 0.000 1.082 63 T CA 1.929 64.009 62.100 -0.033 0.000 1.173 63 T CB -0.619 68.218 68.868 -0.051 0.000 0.864 63 T HN 0.209 nan 8.240 nan 0.000 0.425 64 E N 0.800 120.984 120.200 -0.026 0.000 2.068 64 E HA -0.117 4.233 4.350 0.000 0.000 0.207 64 E C 2.378 178.965 176.600 -0.022 0.000 1.032 64 E CA 1.370 57.756 56.400 -0.024 0.000 0.839 64 E CB -1.132 28.556 29.700 -0.020 0.000 0.758 64 E HN 0.414 nan 8.360 nan 0.000 0.457 65 V N 0.842 120.745 119.914 -0.018 0.000 2.233 65 V HA -0.233 3.887 4.120 0.000 0.000 0.247 65 V C 1.173 177.259 176.094 -0.014 0.000 1.050 65 V CA 1.355 63.643 62.300 -0.019 0.000 1.010 65 V CB -0.844 30.968 31.823 -0.019 0.000 0.637 65 V HN 0.394 nan 8.190 nan 0.000 0.444 66 A N 0.237 123.053 122.820 -0.006 0.000 2.569 66 A HA 0.228 4.548 4.320 0.000 0.000 0.288 66 A C 1.202 178.779 177.584 -0.011 0.000 1.326 66 A CA 1.110 53.148 52.037 0.002 0.000 0.978 66 A CB -0.572 18.428 19.000 0.001 0.000 1.054 66 A HN 0.617 nan 8.150 nan 0.000 0.558 67 R N -0.347 120.150 120.500 -0.006 0.000 2.330 67 R HA -0.133 4.207 4.340 0.000 0.000 0.028 67 R C 1.564 177.859 176.300 -0.009 0.000 0.824 67 R CA 0.517 56.610 56.100 -0.013 0.000 3.402 67 R CB -0.822 29.464 30.300 -0.023 0.000 0.754 67 R HN 0.735 nan 8.270 nan 0.000 0.570 68 Q N 1.465 121.256 119.800 -0.015 0.000 2.297 68 Q HA -0.080 4.260 4.340 0.000 0.000 0.208 68 Q C 1.767 177.758 176.000 -0.015 0.000 0.981 68 Q CA 1.803 57.596 55.803 -0.016 0.000 0.876 68 Q CB -0.056 28.669 28.738 -0.022 0.000 0.921 68 Q HN 0.269 nan 8.270 nan 0.000 0.446 69 V N 0.485 120.393 119.914 -0.011 0.000 2.951 69 V HA 0.043 4.163 4.120 0.000 0.000 0.255 69 V C 1.769 177.873 176.094 0.016 0.000 1.088 69 V CA 1.665 63.961 62.300 -0.007 0.000 1.109 69 V CB 0.011 31.831 31.823 -0.005 0.000 0.724 69 V HN 0.408 nan 8.190 nan 0.000 0.471 70 G N -0.500 108.313 108.800 0.021 0.000 2.459 70 G HA2 -0.065 3.895 3.960 0.000 0.000 0.213 70 G HA3 -0.065 3.895 3.960 0.000 0.000 0.213 70 G C 1.605 176.518 174.900 0.021 0.000 1.155 70 G CA 0.107 45.227 45.100 0.033 0.000 0.811 70 G HN 0.354 nan 8.290 nan 0.000 0.534 71 R N 1.091 121.596 120.500 0.007 0.000 2.096 71 R HA -0.134 4.206 4.340 0.000 0.000 0.240 71 R C 2.919 179.223 176.300 0.007 0.000 1.139 71 R CA 1.408 57.510 56.100 0.003 0.000 0.952 71 R CB -1.111 29.187 30.300 -0.004 0.000 0.854 71 R HN 0.328 nan 8.270 nan 0.000 0.436 72 A N 1.685 124.508 122.820 0.005 0.000 1.881 72 A HA -0.215 4.105 4.320 0.000 0.000 0.219 72 A C 2.437 180.030 177.584 0.015 0.000 1.215 72 A CA 1.769 53.809 52.037 0.005 0.000 0.648 72 A CB -0.891 18.109 19.000 -0.001 0.000 0.832 72 A HN 0.252 nan 8.150 nan 0.000 0.455 73 L N -1.196 120.044 121.223 0.028 0.000 2.042 73 L HA -0.228 4.112 4.340 0.000 0.000 0.210 73 L C 3.066 179.954 176.870 0.031 0.000 1.076 73 L CA 0.951 55.814 54.840 0.038 0.000 0.749 73 L CB -0.879 41.216 42.059 0.060 0.000 0.893 73 L HN 0.547 nan 8.230 nan 0.000 0.432 74 A N 0.678 123.513 122.820 0.025 0.000 1.953 74 A HA -0.311 4.009 4.320 0.000 0.000 0.212 74 A C 1.991 179.584 177.584 0.015 0.000 1.250 74 A CA 2.184 54.233 52.037 0.019 0.000 0.726 74 A CB -0.973 18.034 19.000 0.011 0.000 0.837 74 A HN 0.455 nan 8.150 nan 0.000 0.481 75 E N -0.640 119.566 120.200 0.010 0.000 2.037 75 E HA -0.290 4.060 4.350 0.000 0.000 0.214 75 E C 2.088 178.694 176.600 0.010 0.000 1.041 75 E CA 1.563 57.968 56.400 0.008 0.000 0.872 75 E CB -0.316 29.386 29.700 0.004 0.000 0.785 75 E HN 0.388 nan 8.360 nan 0.000 0.476 76 K N 0.156 120.563 120.400 0.011 0.000 2.081 76 K HA -0.334 3.986 4.320 0.000 0.000 0.222 76 K C 2.080 178.689 176.600 0.016 0.000 1.055 76 K CA 1.853 58.148 56.287 0.013 0.000 0.954 76 K CB -0.758 31.751 32.500 0.016 0.000 0.732 76 K HN 0.254 nan 8.250 nan 0.000 0.458 77 A N 1.199 124.031 122.820 0.020 0.000 1.821 77 A HA -0.127 4.193 4.320 0.000 0.000 0.215 77 A C 2.400 179.995 177.584 0.018 0.000 1.214 77 A CA 1.592 53.642 52.037 0.022 0.000 0.608 77 A CB -0.986 18.032 19.000 0.029 0.000 0.862 77 A HN 0.295 nan 8.150 nan 0.000 0.448 78 L N -0.545 120.688 121.223 0.016 0.000 2.151 78 L HA -0.385 3.955 4.340 0.000 0.000 0.219 78 L C 3.000 179.877 176.870 0.011 0.000 1.083 78 L CA 1.391 56.239 54.840 0.013 0.000 0.782 78 L CB -0.887 41.179 42.059 0.011 0.000 0.891 78 L HN 0.539 nan 8.230 nan 0.000 0.439 79 A N 0.828 123.654 122.820 0.010 0.000 1.903 79 A HA -0.196 4.124 4.320 0.000 0.000 0.219 79 A C 1.683 179.272 177.584 0.009 0.000 1.191 79 A CA 2.191 54.233 52.037 0.008 0.000 0.638 79 A CB -0.765 18.240 19.000 0.008 0.000 0.823 79 A HN 0.472 nan 8.150 nan 0.000 0.451 80 L N -2.583 118.646 121.223 0.010 0.000 2.783 80 L HA 0.611 4.951 4.340 0.000 0.000 0.236 80 L C 0.963 177.839 176.870 0.010 0.000 1.225 80 L CA 0.066 54.912 54.840 0.010 0.000 1.026 80 L CB -1.086 40.980 42.059 0.011 0.000 1.314 80 L HN 0.609 nan 8.230 nan 0.000 0.489 81 G N 0.416 109.222 108.800 0.010 0.000 2.289 81 G HA2 -0.183 3.777 3.960 0.000 0.000 0.280 81 G HA3 -0.183 3.777 3.960 0.000 0.000 0.280 81 G C -0.133 174.774 174.900 0.012 0.000 1.089 81 G CA 0.165 45.271 45.100 0.010 0.000 0.939 81 G HN 0.254 nan 8.290 nan 0.000 0.499 82 I N -1.062 119.517 120.570 0.014 0.000 2.693 82 I HA 0.695 4.865 4.170 0.000 0.000 0.303 82 I C 0.571 176.699 176.117 0.018 0.000 1.025 82 I CA -0.573 60.737 61.300 0.018 0.000 1.086 82 I CB 1.816 39.829 38.000 0.022 0.000 1.268 82 I HN 0.346 nan 8.210 nan 0.000 0.440 83 K N 1.793 122.205 120.400 0.020 0.000 2.775 83 K HA 0.150 4.470 4.320 0.000 0.000 0.291 83 K C -0.542 176.071 176.600 0.023 0.000 2.450 83 K CA -0.463 55.836 56.287 0.019 0.000 1.301 83 K CB 0.232 32.740 32.500 0.014 0.000 2.963 83 K HN 0.383 nan 8.250 nan 0.000 0.554 84 Q N 1.671 121.483 119.800 0.019 0.000 2.308 84 Q HA 0.100 4.440 4.340 0.000 0.000 0.313 84 Q C -0.690 175.326 176.000 0.026 0.000 1.075 84 Q CA 0.576 56.391 55.803 0.020 0.000 0.995 84 Q CB 0.511 29.258 28.738 0.015 0.000 1.107 84 Q HN 0.304 nan 8.270 nan 0.000 0.380 85 V N -1.071 118.864 119.914 0.035 0.000 3.187 85 V HA 0.961 5.081 4.120 0.000 0.000 0.303 85 V C -1.539 174.590 176.094 0.058 0.000 1.529 85 V CA -0.825 61.502 62.300 0.045 0.000 1.042 85 V CB 1.579 33.437 31.823 0.057 0.000 1.089 85 V HN 0.665 nan 8.190 nan 0.000 0.471 86 A N 0.190 123.052 122.820 0.070 0.000 2.355 86 A HA 0.905 5.225 4.320 0.000 0.000 0.324 86 A C -0.557 177.128 177.584 0.168 0.000 1.117 86 A CA -0.557 51.535 52.037 0.092 0.000 0.785 86 A CB 1.365 20.394 19.000 0.048 0.000 1.254 86 A HN 1.316 nan 8.150 nan 0.000 0.453 87 F N 1.083 121.039 119.950 0.010 0.000 1.951 87 F HA 0.379 4.906 4.527 0.000 0.000 0.206 87 F C 0.880 176.688 175.800 0.013 0.000 0.871 87 F CA 1.506 59.529 58.000 0.037 0.000 1.173 87 F CB 0.218 39.262 39.000 0.074 0.000 2.060 87 F HN 0.776 nan 8.300 nan 0.000 0.568 88 D N -1.754 118.131 120.400 -0.860 0.000 3.928 88 D HA 0.149 4.789 4.640 0.000 0.000 0.371 88 D C -1.465 174.332 176.300 -0.839 0.000 1.603 88 D CA -0.348 53.226 54.000 -0.710 0.000 0.908 88 D CB 0.377 40.912 40.800 -0.442 0.000 1.483 88 D HN 0.361 nan 8.370 nan 0.000 0.564 89 R N -0.536 119.642 120.500 -0.537 0.000 1.391 89 R HA -0.001 4.339 4.340 0.000 0.000 0.397 89 R C 0.864 176.860 176.300 -0.506 0.000 1.327 89 R CA 1.211 57.096 56.100 -0.359 0.000 1.288 89 R CB -1.140 29.055 30.300 -0.176 0.000 3.628 89 R HN 0.578 nan 8.270 nan 0.000 0.479 90 G N 4.969 113.557 108.800 -0.353 0.000 2.499 90 G HA2 -0.074 3.886 3.960 0.000 0.000 0.213 90 G HA3 -0.074 3.886 3.960 0.000 0.000 0.213 90 G C -1.070 173.790 174.900 -0.066 0.000 1.230 90 G CA 0.664 45.558 45.100 -0.344 0.000 0.813 90 G HN 0.609 nan 8.290 nan 0.000 0.542 91 P HA -0.228 nan 4.420 nan 0.000 0.222 91 P C 1.673 179.077 177.300 0.174 0.000 1.142 91 P CA 1.566 64.593 63.100 -0.121 0.000 0.788 91 P CB -0.307 31.162 31.700 -0.386 0.000 0.767 92 Y N 1.692 121.949 120.300 -0.071 0.000 2.222 92 Y HA -0.327 4.223 4.550 0.000 0.000 0.238 92 Y C 0.951 176.893 175.900 0.070 0.000 1.319 92 Y CA 1.220 59.330 58.100 0.017 0.000 1.016 92 Y CB -2.400 36.075 38.460 0.025 0.000 0.810 92 Y HN 0.064 nan 8.280 nan 0.000 0.526 93 K N -0.229 119.889 120.400 -0.471 0.000 4.868 93 K HA -0.288 4.032 4.320 0.000 0.000 0.324 93 K C -0.842 175.493 176.600 -0.443 0.000 0.971 93 K CA 1.096 57.087 56.287 -0.494 0.000 1.034 93 K CB -2.302 30.104 32.500 -0.156 0.000 1.672 93 K HN 0.658 nan 8.250 nan 0.000 0.426 94 Y N 3.503 123.286 120.300 -0.861 0.000 2.787 94 Y HA 0.045 4.596 4.550 0.000 0.000 0.400 94 Y C 0.776 176.663 175.900 -0.021 0.000 1.388 94 Y CA 1.828 59.761 58.100 -0.278 0.000 1.814 94 Y CB -0.181 38.184 38.460 -0.158 0.000 1.241 94 Y HN 0.706 nan 8.280 nan 0.000 0.483 95 H N 1.797 120.620 119.070 -0.411 0.000 4.282 95 H HA 0.329 4.885 4.556 0.000 0.000 0.425 95 H C 1.490 176.649 175.328 -0.281 0.000 1.285 95 H CA 0.145 55.999 56.048 -0.324 0.000 0.883 95 H CB 0.034 29.693 29.762 -0.173 0.000 1.139 95 H HN 0.385 nan 8.280 nan 0.000 0.815 96 G N 1.157 109.692 108.800 -0.441 0.000 2.808 96 G HA2 -0.349 3.611 3.960 0.000 0.000 0.225 96 G HA3 -0.349 3.611 3.960 0.000 0.000 0.225 96 G C 0.180 174.972 174.900 -0.180 0.000 1.210 96 G CA 1.523 46.436 45.100 -0.312 0.000 0.777 96 G HN 0.839 nan 8.290 nan 0.000 0.640 97 R N -0.562 119.894 120.500 -0.073 0.000 2.566 97 R HA 0.330 4.670 4.340 0.000 0.000 0.273 97 R C -1.101 175.168 176.300 -0.053 0.000 0.981 97 R CA -0.005 56.087 56.100 -0.013 0.000 1.091 97 R CB 0.440 30.783 30.300 0.071 0.000 0.924 97 R HN 0.215 nan 8.270 nan 0.000 0.411 98 V N 2.592 122.484 119.914 -0.036 0.000 3.204 98 V HA 0.251 4.371 4.120 0.000 0.000 0.298 98 V C -0.778 175.291 176.094 -0.041 0.000 1.328 98 V CA -0.953 61.295 62.300 -0.086 0.000 1.035 98 V CB 2.641 34.361 31.823 -0.171 0.000 1.095 98 V HN 0.890 nan 8.190 nan 0.000 0.442 99 K N 1.883 122.229 120.400 -0.090 0.000 2.536 99 K HA 0.406 4.726 4.320 0.000 0.000 0.203 99 K C 0.404 176.956 176.600 -0.080 0.000 1.063 99 K CA 0.258 56.508 56.287 -0.062 0.000 1.063 99 K CB 1.165 33.634 32.500 -0.052 0.000 0.843 99 K HN 0.746 nan 8.250 nan 0.000 0.521 100 A N 2.316 125.086 122.820 -0.084 0.000 2.899 100 A HA 0.090 4.410 4.320 0.000 0.000 0.290 100 A C 0.089 177.649 177.584 -0.041 0.000 1.768 100 A CA 0.593 52.595 52.037 -0.058 0.000 1.304 100 A CB -0.633 18.333 19.000 -0.056 0.000 0.990 100 A HN 0.275 nan 8.150 nan 0.000 0.596 101 L N 1.188 122.391 121.223 -0.035 0.000 2.465 101 L HA 0.731 5.071 4.340 0.000 0.000 0.257 101 L C 0.527 177.388 176.870 -0.015 0.000 0.988 101 L CA -0.088 54.740 54.840 -0.021 0.000 0.827 101 L CB 1.633 43.683 42.059 -0.015 0.000 1.397 101 L HN 0.609 nan 8.230 nan 0.000 0.410 102 A N 2.095 124.909 122.820 -0.010 0.000 2.250 102 A HA 0.371 4.691 4.320 0.000 0.000 0.284 102 A C 0.749 178.332 177.584 -0.001 0.000 1.269 102 A CA 1.146 53.180 52.037 -0.006 0.000 0.834 102 A CB -0.075 18.922 19.000 -0.005 0.000 1.146 102 A HN 0.970 nan 8.150 nan 0.000 0.509 103 E N -2.446 117.755 120.200 0.001 0.000 3.388 103 E HA -0.213 4.137 4.350 0.000 0.000 0.343 103 E C 0.892 177.497 176.600 0.009 0.000 1.358 103 E CA 1.669 58.072 56.400 0.005 0.000 1.559 103 E CB -2.293 27.412 29.700 0.008 0.000 1.639 103 E HN 1.806 nan 8.360 nan 0.000 0.432 104 G N 1.115 109.923 108.800 0.014 0.000 2.224 104 G HA2 0.272 4.232 3.960 0.000 0.000 0.239 104 G HA3 0.272 4.232 3.960 0.000 0.000 0.239 104 G C 0.584 175.493 174.900 0.015 0.000 1.240 104 G CA 0.738 45.850 45.100 0.020 0.000 0.896 104 G HN 0.699 nan 8.290 nan 0.000 0.496 105 A N 3.533 126.363 122.820 0.016 0.000 2.648 105 A HA 0.219 4.539 4.320 0.000 0.000 0.269 105 A C 1.981 179.575 177.584 0.017 0.000 1.392 105 A CA -0.301 51.743 52.037 0.012 0.000 1.019 105 A CB -0.176 18.830 19.000 0.011 0.000 1.009 105 A HN 0.624 nan 8.150 nan 0.000 0.565 106 R N 0.514 121.028 120.500 0.024 0.000 2.323 106 R HA 0.027 4.367 4.340 0.000 0.000 0.198 106 R C -0.252 176.058 176.300 0.017 0.000 0.988 106 R CA 0.762 56.885 56.100 0.039 0.000 1.041 106 R CB -0.517 29.826 30.300 0.072 0.000 0.926 106 R HN 0.575 nan 8.270 nan 0.000 0.476 107 E N -1.967 118.232 120.200 -0.002 0.000 9.216 107 E HA -0.207 4.143 4.350 0.000 0.000 0.459 107 E C -0.244 176.329 176.600 -0.046 0.000 1.406 107 E CA 1.960 58.350 56.400 -0.018 0.000 2.442 107 E CB -0.831 28.860 29.700 -0.014 0.000 1.033 107 E HN 0.477 nan 8.360 nan 0.000 0.376 108 G N 0.015 108.786 108.800 -0.049 0.000 2.414 108 G HA2 0.395 4.355 3.960 0.000 0.000 0.256 108 G HA3 0.395 4.355 3.960 0.000 0.000 0.256 108 G C 0.332 175.217 174.900 -0.024 0.000 1.128 108 G CA 0.712 45.775 45.100 -0.061 0.000 0.944 108 G HN 1.394 nan 8.290 nan 0.000 0.500 109 G N 0.000 108.793 108.800 -0.011 0.000 5.446 109 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 109 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 109 G CA 0.000 nan 45.100 nan 0.000 0.502 109 G HN 0.000 nan 8.290 nan 0.000 0.925