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 1ddw_1_A DATA FIRST_RESID 2 DATA SEQUENCE GEQPIFSTRA HVFQIDPNTK KNWVPTSKHA VTVSYFYDST RNVYRIISLD DATA SEQUENCE GSKAIINSTI TPNXTFTKTS QKFGQWADSR ANTVYGLGFS SEHHLSKFAE DATA SEQUENCE KFQEFKEAAR 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 2 G C 0.000 174.851 174.900 -0.082 0.000 0.946 2 G CA 0.000 45.066 45.100 -0.057 0.000 0.502 3 E N 1.195 121.367 120.200 -0.045 0.000 2.220 3 E HA 0.517 4.868 4.350 0.001 0.000 0.256 3 E C -1.083 175.574 176.600 0.095 0.000 0.881 3 E CA -0.368 56.011 56.400 -0.034 0.000 0.766 3 E CB 1.120 30.751 29.700 -0.115 0.000 1.187 3 E HN 0.280 nan 8.360 nan 0.000 0.419 4 Q N 5.302 125.202 119.800 0.167 0.000 2.347 4 Q HA 0.347 4.687 4.340 0.001 0.000 0.262 4 Q C -2.275 173.900 176.000 0.292 0.000 0.980 4 Q CA -2.155 53.776 55.803 0.214 0.000 0.867 4 Q CB 1.940 30.789 28.738 0.185 0.000 1.242 4 Q HN 0.397 nan 8.270 nan 0.000 0.453 5 P HA 0.044 nan 4.420 nan 0.000 0.276 5 P C -0.323 176.923 177.300 -0.090 0.000 1.235 5 P CA 0.100 63.160 63.100 -0.066 0.000 0.772 5 P CB 1.270 32.999 31.700 0.048 0.000 0.871 6 I N 2.464 122.931 120.570 -0.172 0.000 3.570 6 I HA 0.278 4.448 4.170 0.001 0.000 0.270 6 I C 0.681 176.886 176.117 0.146 0.000 1.162 6 I CA 0.611 61.919 61.300 0.014 0.000 1.413 6 I CB -0.228 37.784 38.000 0.019 0.000 1.437 6 I HN 0.262 nan 8.210 nan 0.000 0.457 7 F N 0.853 120.779 119.950 -0.041 0.000 2.596 7 F HA 0.589 5.114 4.527 -0.003 0.000 0.311 7 F C -1.065 174.763 175.800 0.047 0.000 1.116 7 F CA -0.307 57.736 58.000 0.071 0.000 0.957 7 F CB 1.870 41.006 39.000 0.227 0.000 1.250 7 F HN -0.266 nan 8.300 nan 0.000 0.444 8 S N 3.327 118.730 115.700 -0.495 0.000 2.547 8 S HA 0.729 5.200 4.470 0.001 0.000 0.281 8 S C -0.805 173.505 174.600 -0.484 0.000 1.118 8 S CA -0.639 57.372 58.200 -0.316 0.000 0.947 8 S CB 2.063 65.149 63.200 -0.190 0.000 1.053 8 S HN 0.857 nan 8.310 nan 0.000 0.482 9 T N 1.511 115.980 114.554 -0.142 0.000 2.696 9 T HA 0.634 4.985 4.350 0.001 0.000 0.291 9 T C -1.709 172.990 174.700 -0.001 0.000 1.095 9 T CA -0.784 61.294 62.100 -0.036 0.000 1.026 9 T CB 1.033 70.076 68.868 0.292 0.000 1.390 9 T HN 0.488 nan 8.240 nan 0.000 0.513 10 R N 0.269 120.767 120.500 -0.004 0.000 2.744 10 R HA 0.884 5.225 4.340 0.001 0.000 0.279 10 R C -1.158 175.051 176.300 -0.151 0.000 0.977 10 R CA -0.835 55.218 56.100 -0.078 0.000 0.906 10 R CB 1.796 32.045 30.300 -0.084 0.000 1.197 10 R HN 0.872 nan 8.270 nan 0.000 0.463 11 A N 1.058 123.728 122.820 -0.249 0.000 2.567 11 A HA 0.463 4.784 4.320 0.001 0.000 0.291 11 A C -1.769 175.671 177.584 -0.239 0.000 1.048 11 A CA -0.810 51.009 52.037 -0.363 0.000 0.661 11 A CB 1.060 19.502 19.000 -0.931 0.000 1.288 11 A HN 0.761 nan 8.150 nan 0.000 0.424 12 H N -0.482 118.491 119.070 -0.160 0.000 2.548 12 H HA 0.547 5.103 4.556 0.001 0.000 0.331 12 H C -0.141 175.066 175.328 -0.201 0.000 1.093 12 H CA 0.311 56.264 56.048 -0.158 0.000 1.367 12 H CB 1.383 31.103 29.762 -0.070 0.000 1.455 12 H HN 0.427 nan 8.280 nan 0.000 0.519 13 V N 4.743 124.503 119.914 -0.257 0.000 2.547 13 V HA 0.401 4.522 4.120 0.001 0.000 0.299 13 V C -0.618 175.256 176.094 -0.367 0.000 1.040 13 V CA -0.511 61.702 62.300 -0.146 0.000 0.913 13 V CB 0.849 32.630 31.823 -0.071 0.000 0.992 13 V HN 0.543 nan 8.190 nan 0.000 0.449 14 F N 1.394 121.457 119.950 0.189 0.000 2.629 14 F HA 0.668 5.195 4.527 0.000 0.000 0.316 14 F C 0.016 176.022 175.800 0.344 0.000 1.081 14 F CA -0.762 57.403 58.000 0.276 0.000 0.954 14 F CB 2.050 41.260 39.000 0.351 0.000 1.337 14 F HN 0.307 nan 8.300 nan 0.000 0.474 15 Q N 0.910 121.023 119.800 0.521 0.000 2.397 15 Q HA 0.524 4.865 4.340 0.001 0.000 0.275 15 Q C -1.434 174.677 176.000 0.186 0.000 1.090 15 Q CA -1.191 54.773 55.803 0.268 0.000 0.809 15 Q CB 3.555 32.299 28.738 0.010 0.000 1.362 15 Q HN 0.528 nan 8.270 nan 0.000 0.431 16 I N 2.465 122.949 120.570 -0.143 0.000 2.720 16 I HA -0.034 4.136 4.170 0.001 0.000 0.287 16 I C -0.198 175.762 176.117 -0.261 0.000 1.090 16 I CA 0.050 61.050 61.300 -0.501 0.000 1.384 16 I CB 0.652 38.236 38.000 -0.693 0.000 1.420 16 I HN 0.550 nan 8.210 nan 0.000 0.575 17 D N 7.438 127.686 120.400 -0.254 0.000 2.417 17 D HA 0.010 4.651 4.640 0.001 0.000 0.250 17 D C -2.154 174.058 176.300 -0.146 0.000 1.166 17 D CA -1.192 52.718 54.000 -0.150 0.000 0.881 17 D CB 0.812 41.533 40.800 -0.132 0.000 1.164 17 D HN 0.293 nan 8.370 nan 0.000 0.467 18 P HA -0.201 nan 4.420 nan 0.000 0.216 18 P C 1.230 178.480 177.300 -0.083 0.000 1.153 18 P CA 1.288 64.332 63.100 -0.092 0.000 0.858 18 P CB 0.108 31.769 31.700 -0.066 0.000 0.789 19 N N -0.891 117.764 118.700 -0.075 0.000 2.058 19 N HA -0.126 4.615 4.740 0.001 0.000 0.191 19 N C 1.342 176.809 175.510 -0.071 0.000 1.037 19 N CA 2.498 55.509 53.050 -0.064 0.000 0.848 19 N CB -0.649 37.806 38.487 -0.054 0.000 1.021 19 N HN 0.180 nan 8.380 nan 0.000 0.422 20 T N -4.130 110.369 114.554 -0.091 0.000 3.043 20 T HA 0.286 4.637 4.350 0.001 0.000 0.272 20 T C 0.071 174.697 174.700 -0.123 0.000 0.990 20 T CA -0.346 61.699 62.100 -0.092 0.000 0.897 20 T CB -0.071 68.747 68.868 -0.083 0.000 1.111 20 T HN 0.236 nan 8.240 nan 0.000 0.529 21 K N 0.970 121.273 120.400 -0.162 0.000 3.071 21 K HA -0.212 4.109 4.320 0.001 0.000 0.265 21 K C 0.519 176.955 176.600 -0.274 0.000 1.060 21 K CA 0.953 57.108 56.287 -0.221 0.000 0.767 21 K CB -1.214 31.189 32.500 -0.163 0.000 1.241 21 K HN 0.478 nan 8.250 nan 0.000 0.486 22 K N -0.551 119.678 120.400 -0.285 0.000 2.504 22 K HA 0.103 4.423 4.320 0.001 0.000 0.203 22 K C 0.093 176.466 176.600 -0.379 0.000 1.350 22 K CA -0.288 55.826 56.287 -0.288 0.000 0.953 22 K CB 0.417 32.821 32.500 -0.160 0.000 1.243 22 K HN 0.097 nan 8.250 nan 0.000 0.534 23 N N 0.751 119.255 118.700 -0.326 0.000 2.455 23 N HA 0.107 4.848 4.740 0.001 0.000 0.280 23 N C -1.016 174.290 175.510 -0.340 0.000 1.055 23 N CA -0.054 52.844 53.050 -0.253 0.000 0.961 23 N CB 0.613 39.028 38.487 -0.121 0.000 1.121 23 N HN 0.026 nan 8.380 nan 0.000 0.476 24 W N 1.118 122.388 121.300 -0.049 0.000 2.316 24 W HA 0.359 5.021 4.660 0.003 0.000 0.311 24 W C -0.020 176.552 176.519 0.089 0.000 1.217 24 W CA -0.606 56.732 57.345 -0.012 0.000 1.199 24 W CB 0.865 30.209 29.460 -0.193 0.000 1.202 24 W HN 0.023 nan 8.180 nan 0.000 0.528 25 V N 5.735 125.903 119.914 0.423 0.000 2.409 25 V HA 0.318 4.439 4.120 0.001 0.000 0.291 25 V C -2.063 174.277 176.094 0.409 0.000 1.020 25 V CA -2.506 59.982 62.300 0.314 0.000 0.848 25 V CB 1.515 33.427 31.823 0.148 0.000 0.990 25 V HN 0.302 nan 8.190 nan 0.000 0.430 26 P HA 0.261 nan 4.420 nan 0.000 0.271 26 P C 0.451 177.718 177.300 -0.055 0.000 1.216 26 P CA 0.107 63.184 63.100 -0.039 0.000 0.776 26 P CB 0.756 32.422 31.700 -0.056 0.000 0.881 27 T N -1.151 113.314 114.554 -0.148 0.000 2.990 27 T HA 0.095 4.446 4.350 0.001 0.000 0.249 27 T C 0.663 175.315 174.700 -0.081 0.000 1.039 27 T CA 0.226 62.296 62.100 -0.051 0.000 1.036 27 T CB 0.070 68.951 68.868 0.022 0.000 0.994 27 T HN 0.560 nan 8.240 nan 0.000 0.489 28 S N 0.408 116.012 115.700 -0.161 0.000 2.536 28 S HA 0.582 5.053 4.470 0.001 0.000 0.298 28 S C 0.351 174.869 174.600 -0.137 0.000 1.083 28 S CA -0.942 57.179 58.200 -0.130 0.000 0.995 28 S CB 3.001 66.106 63.200 -0.158 0.000 1.058 28 S HN 0.100 nan 8.310 nan 0.000 0.488 29 K N 0.221 120.553 120.400 -0.114 0.000 2.262 29 K HA 0.112 4.433 4.320 0.001 0.000 0.200 29 K C 0.161 176.632 176.600 -0.214 0.000 1.049 29 K CA 0.507 56.697 56.287 -0.163 0.000 0.979 29 K CB 0.047 32.411 32.500 -0.227 0.000 0.773 29 K HN 0.738 nan 8.250 nan 0.000 0.474 30 H N -0.823 118.157 119.070 -0.151 0.000 2.676 30 H HA 0.393 4.949 4.556 0.001 0.000 0.352 30 H C -0.738 174.213 175.328 -0.629 0.000 1.193 30 H CA -0.575 55.314 56.048 -0.265 0.000 1.243 30 H CB 1.638 31.306 29.762 -0.158 0.000 1.751 30 H HN 0.154 nan 8.280 nan 0.000 0.567 31 A N 1.228 123.674 122.820 -0.624 0.000 2.425 31 A HA 0.457 4.777 4.320 0.001 0.000 0.249 31 A C 0.315 177.738 177.584 -0.268 0.000 1.084 31 A CA -0.235 51.430 52.037 -0.621 0.000 0.781 31 A CB -0.074 18.731 19.000 -0.325 0.000 1.019 31 A HN 0.445 nan 8.150 nan 0.000 0.490 32 V N -0.719 119.066 119.914 -0.216 0.000 3.158 32 V HA 0.743 4.863 4.120 0.001 0.000 0.311 32 V C 0.102 176.132 176.094 -0.106 0.000 1.181 32 V CA -0.792 61.429 62.300 -0.130 0.000 1.054 32 V CB 1.249 33.013 31.823 -0.099 0.000 1.085 32 V HN 0.751 nan 8.190 nan 0.000 0.446 33 T N 1.775 116.290 114.554 -0.065 0.000 2.851 33 T HA 0.553 4.903 4.350 0.001 0.000 0.298 33 T C -0.269 174.425 174.700 -0.009 0.000 0.977 33 T CA 0.031 62.108 62.100 -0.039 0.000 1.126 33 T CB 0.867 69.724 68.868 -0.018 0.000 0.916 33 T HN 0.692 nan 8.240 nan 0.000 0.529 34 V N 3.620 123.538 119.914 0.006 0.000 2.540 34 V HA 0.621 4.742 4.120 0.001 0.000 0.302 34 V C -0.159 176.001 176.094 0.111 0.000 1.035 34 V CA -0.676 61.653 62.300 0.047 0.000 0.873 34 V CB 2.038 33.852 31.823 -0.015 0.000 0.992 34 V HN 0.982 nan 8.190 nan 0.000 0.428 35 S N 2.685 118.447 115.700 0.103 0.000 2.627 35 S HA 0.757 5.227 4.470 0.001 0.000 0.283 35 S C -1.532 173.054 174.600 -0.023 0.000 1.127 35 S CA -0.670 57.564 58.200 0.057 0.000 0.863 35 S CB 1.721 64.854 63.200 -0.112 0.000 1.121 35 S HN 0.521 nan 8.310 nan 0.000 0.479 36 Y N 0.634 120.973 120.300 0.064 0.000 2.331 36 Y HA 0.621 5.172 4.550 0.002 0.000 0.338 36 Y C -0.669 175.084 175.900 -0.245 0.000 0.992 36 Y CA -0.451 57.649 58.100 0.000 0.000 1.121 36 Y CB 0.898 39.364 38.460 0.010 0.000 1.184 36 Y HN 0.514 nan 8.280 nan 0.000 0.469 37 F N 2.042 122.084 119.950 0.153 0.000 2.546 37 F HA 0.353 4.882 4.527 0.004 0.000 0.320 37 F C -0.952 174.828 175.800 -0.033 0.000 1.076 37 F CA -1.267 56.768 58.000 0.058 0.000 0.928 37 F CB 1.455 40.460 39.000 0.009 0.000 1.189 37 F HN 0.338 nan 8.300 nan 0.000 0.465 38 Y N 2.728 122.997 120.300 -0.052 0.000 2.342 38 Y HA 0.319 4.870 4.550 0.002 0.000 0.338 38 Y C -0.651 175.119 175.900 -0.215 0.000 0.965 38 Y CA -1.154 56.690 58.100 -0.427 0.000 1.159 38 Y CB 0.703 38.816 38.460 -0.578 0.000 1.157 38 Y HN 0.481 nan 8.280 nan 0.000 0.486 39 D N 3.671 123.597 120.400 -0.790 0.000 2.396 39 D HA 0.083 4.724 4.640 0.001 0.000 0.225 39 D C 0.574 176.362 176.300 -0.854 0.000 1.121 39 D CA 0.084 53.741 54.000 -0.572 0.000 0.853 39 D CB 1.173 41.763 40.800 -0.351 0.000 1.043 39 D HN 0.651 nan 8.370 nan 0.000 0.500 40 S N 1.654 116.990 115.700 -0.607 0.000 2.528 40 S HA -0.069 4.401 4.470 0.001 0.000 0.219 40 S C 1.478 175.948 174.600 -0.217 0.000 0.985 40 S CA 0.285 58.240 58.200 -0.409 0.000 0.914 40 S CB 0.024 63.178 63.200 -0.077 0.000 0.776 40 S HN 0.390 nan 8.310 nan 0.000 0.526 41 T N 2.099 116.534 114.554 -0.198 0.000 2.951 41 T HA 0.125 4.476 4.350 0.001 0.000 0.268 41 T C 1.612 176.239 174.700 -0.122 0.000 1.073 41 T CA 0.838 62.864 62.100 -0.124 0.000 1.134 41 T CB -0.085 68.720 68.868 -0.105 0.000 0.884 41 T HN 0.491 nan 8.240 nan 0.000 0.479 42 R N 0.499 120.895 120.500 -0.173 0.000 2.446 42 R HA 0.292 4.633 4.340 0.001 0.000 0.254 42 R C 0.230 176.436 176.300 -0.156 0.000 0.918 42 R CA -0.110 55.908 56.100 -0.136 0.000 1.069 42 R CB 0.189 30.416 30.300 -0.121 0.000 1.194 42 R HN 0.326 nan 8.270 nan 0.000 0.534 43 N N 1.004 119.548 118.700 -0.260 0.000 2.708 43 N HA -0.160 4.581 4.740 0.001 0.000 0.255 43 N C -1.102 174.303 175.510 -0.175 0.000 1.046 43 N CA 0.305 53.222 53.050 -0.222 0.000 0.715 43 N CB -0.415 38.048 38.487 -0.040 0.000 0.895 43 N HN 0.107 nan 8.380 nan 0.000 0.545 44 V N -2.114 117.582 119.914 -0.364 0.000 3.178 44 V HA 0.587 4.708 4.120 0.001 0.000 0.302 44 V C -0.703 175.201 176.094 -0.317 0.000 1.262 44 V CA -1.151 61.048 62.300 -0.169 0.000 1.030 44 V CB 1.212 32.993 31.823 -0.069 0.000 1.074 44 V HN 0.110 nan 8.190 nan 0.000 0.438 45 Y N 1.240 121.542 120.300 0.003 0.000 2.320 45 Y HA 0.797 5.349 4.550 0.004 0.000 0.324 45 Y C 0.807 176.705 175.900 -0.003 0.000 1.190 45 Y CA -0.207 57.878 58.100 -0.025 0.000 1.215 45 Y CB 1.587 39.970 38.460 -0.129 0.000 1.221 45 Y HN 0.577 nan 8.280 nan 0.000 0.486 46 R N 2.745 123.346 120.500 0.168 0.000 2.744 46 R HA 0.587 4.928 4.340 0.001 0.000 0.279 46 R C -1.537 174.880 176.300 0.196 0.000 0.977 46 R CA -0.914 55.276 56.100 0.151 0.000 0.906 46 R CB 2.173 32.533 30.300 0.100 0.000 1.197 46 R HN 0.603 nan 8.270 nan 0.000 0.463 47 I N 4.003 124.652 120.570 0.132 0.000 2.312 47 I HA 0.365 4.536 4.170 0.001 0.000 0.290 47 I C -0.332 175.868 176.117 0.138 0.000 1.008 47 I CA -0.335 61.001 61.300 0.060 0.000 1.226 47 I CB 0.963 38.967 38.000 0.007 0.000 1.371 47 I HN 0.357 nan 8.210 nan 0.000 0.468 48 I N 5.202 125.885 120.570 0.187 0.000 2.545 48 I HA 0.407 4.578 4.170 0.001 0.000 0.292 48 I C -0.300 175.908 176.117 0.152 0.000 1.040 48 I CA -0.351 61.055 61.300 0.176 0.000 1.068 48 I CB 2.172 40.307 38.000 0.225 0.000 1.251 48 I HN 0.444 nan 8.210 nan 0.000 0.424 49 S N 6.795 122.543 115.700 0.080 0.000 2.572 49 S HA 0.723 5.194 4.470 0.001 0.000 0.274 49 S C -1.293 173.323 174.600 0.027 0.000 1.150 49 S CA -0.529 57.702 58.200 0.052 0.000 0.944 49 S CB 1.048 64.260 63.200 0.020 0.000 1.071 49 S HN 0.466 nan 8.310 nan 0.000 0.479 50 L N 3.011 124.247 121.223 0.021 0.000 2.354 50 L HA 0.620 4.961 4.340 0.001 0.000 0.269 50 L C -0.966 175.902 176.870 -0.004 0.000 1.005 50 L CA -0.972 53.873 54.840 0.008 0.000 0.819 50 L CB 1.927 43.989 42.059 0.006 0.000 1.311 50 L HN 0.564 nan 8.230 nan 0.000 0.423 51 D N 1.479 121.876 120.400 -0.005 0.000 2.441 51 D HA 0.504 5.145 4.640 0.001 0.000 0.231 51 D C 0.590 176.889 176.300 -0.002 0.000 1.073 51 D CA 0.832 54.827 54.000 -0.008 0.000 0.850 51 D CB 1.381 42.177 40.800 -0.006 0.000 1.062 51 D HN 0.737 nan 8.370 nan 0.000 0.524 52 G N 3.451 112.246 108.800 -0.007 0.000 2.561 52 G HA2 -0.304 3.656 3.960 0.001 0.000 0.289 52 G HA3 -0.304 3.656 3.960 0.001 0.000 0.289 52 G C 0.738 175.634 174.900 -0.006 0.000 1.169 52 G CA 0.585 45.681 45.100 -0.007 0.000 0.980 52 G HN 1.014 nan 8.290 nan 0.000 0.550 53 S N -0.054 115.643 115.700 -0.004 0.000 2.582 53 S HA 0.435 4.906 4.470 0.001 0.000 0.234 53 S C 0.493 175.091 174.600 -0.003 0.000 0.961 53 S CA 1.077 59.274 58.200 -0.006 0.000 0.953 53 S CB 0.431 63.627 63.200 -0.007 0.000 0.800 53 S HN 0.778 nan 8.310 nan 0.000 0.471 54 K N 2.074 122.474 120.400 0.001 0.000 2.316 54 K HA 0.609 4.930 4.320 0.001 0.000 0.267 54 K C -0.436 176.170 176.600 0.009 0.000 1.025 54 K CA -0.540 55.750 56.287 0.006 0.000 0.896 54 K CB 1.105 33.610 32.500 0.009 0.000 1.124 54 K HN 0.251 nan 8.250 nan 0.000 0.451 55 A N 5.496 128.323 122.820 0.011 0.000 2.491 55 A HA 0.176 4.497 4.320 0.001 0.000 0.261 55 A C 0.900 178.504 177.584 0.034 0.000 1.101 55 A CA -0.290 51.757 52.037 0.016 0.000 0.772 55 A CB -0.481 18.526 19.000 0.012 0.000 1.043 55 A HN 0.939 nan 8.150 nan 0.000 0.501 56 I N 0.037 120.628 120.570 0.034 0.000 4.181 56 I HA 0.456 4.627 4.170 0.001 0.000 0.331 56 I C -0.213 175.945 176.117 0.067 0.000 1.312 56 I CA 0.097 61.433 61.300 0.060 0.000 1.146 56 I CB 0.084 38.109 38.000 0.042 0.000 1.074 56 I HN 0.375 nan 8.210 nan 0.000 0.402 57 I N 1.696 122.268 120.570 0.005 0.000 2.644 57 I HA 0.310 4.481 4.170 0.001 0.000 0.291 57 I C -1.195 174.922 176.117 -0.001 0.000 1.180 57 I CA -0.433 60.804 61.300 -0.106 0.000 1.040 57 I CB 2.152 40.043 38.000 -0.182 0.000 1.255 57 I HN 0.119 nan 8.210 nan 0.000 0.422 58 N N 3.476 122.201 118.700 0.042 0.000 2.700 58 N HA 0.104 4.845 4.740 0.001 0.000 0.242 58 N C -1.319 174.273 175.510 0.138 0.000 1.541 58 N CA 0.034 53.132 53.050 0.079 0.000 0.764 58 N CB 0.973 39.495 38.487 0.060 0.000 1.319 58 N HN 0.531 nan 8.380 nan 0.000 0.518 59 S N 1.072 116.885 115.700 0.187 0.000 2.422 59 S HA 0.270 4.741 4.470 0.001 0.000 0.298 59 S C -0.005 174.731 174.600 0.228 0.000 1.118 59 S CA -0.099 58.283 58.200 0.304 0.000 1.083 59 S CB 0.631 64.179 63.200 0.581 0.000 0.971 59 S HN 0.303 nan 8.310 nan 0.000 0.478 60 T N 6.306 120.976 114.554 0.192 0.000 2.851 60 T HA 0.298 4.649 4.350 0.001 0.000 0.298 60 T C 0.355 175.134 174.700 0.131 0.000 0.977 60 T CA -0.125 62.054 62.100 0.131 0.000 1.126 60 T CB 0.102 69.029 68.868 0.099 0.000 0.916 60 T HN 0.565 nan 8.240 nan 0.000 0.529 61 I N 4.151 124.767 120.570 0.076 0.000 2.416 61 I HA 0.225 4.396 4.170 0.001 0.000 0.288 61 I C 1.149 177.299 176.117 0.056 0.000 1.051 61 I CA -0.408 60.891 61.300 -0.001 0.000 1.375 61 I CB 0.739 38.661 38.000 -0.131 0.000 1.407 61 I HN 0.707 nan 8.210 nan 0.000 0.516 62 T N 3.255 117.857 114.554 0.079 0.000 2.940 62 T HA 0.403 4.754 4.350 0.001 0.000 0.288 62 T C -1.641 173.112 174.700 0.087 0.000 1.033 62 T CA -1.906 60.251 62.100 0.094 0.000 1.033 62 T CB 1.732 70.671 68.868 0.118 0.000 1.079 62 T HN 0.334 nan 8.240 nan 0.000 0.496 63 P HA -0.099 nan 4.420 nan 0.000 0.218 63 P C 0.100 177.454 177.300 0.089 0.000 1.146 63 P CA 1.102 64.245 63.100 0.072 0.000 0.820 63 P CB 0.056 31.792 31.700 0.061 0.000 0.778 67 F N 3.945 123.597 119.950 -0.497 0.000 2.410 67 F HA 0.685 5.212 4.527 0.000 0.000 0.349 67 F C 0.166 175.844 175.800 -0.204 0.000 1.117 67 F CA -0.067 57.578 58.000 -0.592 0.000 1.104 67 F CB 1.380 39.611 39.000 -1.282 0.000 1.122 67 F HN 0.469 nan 8.300 nan 0.000 0.483 68 T N 5.945 120.128 114.554 -0.618 0.000 2.792 68 T HA 0.332 4.682 4.350 0.001 0.000 0.280 68 T C -0.628 173.769 174.700 -0.504 0.000 0.990 68 T CA -0.936 60.937 62.100 -0.378 0.000 0.960 68 T CB 1.137 69.902 68.868 -0.172 0.000 0.939 68 T HN 0.439 nan 8.240 nan 0.000 0.439 69 K N 1.768 122.030 120.400 -0.229 0.000 2.322 69 K HA 0.340 4.661 4.320 0.001 0.000 0.283 69 K C 0.643 177.210 176.600 -0.055 0.000 1.042 69 K CA -0.320 55.897 56.287 -0.118 0.000 0.958 69 K CB 0.672 33.179 32.500 0.013 0.000 0.984 69 K HN 0.527 nan 8.250 nan 0.000 0.473 70 T N -0.541 114.017 114.554 0.006 0.000 2.990 70 T HA 0.001 4.352 4.350 0.001 0.000 0.249 70 T C 0.490 175.255 174.700 0.108 0.000 1.039 70 T CA 0.054 62.216 62.100 0.105 0.000 1.036 70 T CB 0.288 69.329 68.868 0.288 0.000 0.994 70 T HN 0.740 nan 8.240 nan 0.000 0.489 71 S N -0.243 115.527 115.700 0.117 0.000 2.757 71 S HA 0.338 4.809 4.470 0.001 0.000 0.285 71 S C -0.287 174.364 174.600 0.086 0.000 1.196 71 S CA -0.790 57.461 58.200 0.085 0.000 0.856 71 S CB 1.149 64.396 63.200 0.079 0.000 1.212 71 S HN -0.175 nan 8.310 nan 0.000 0.516 72 Q N 0.329 120.169 119.800 0.068 0.000 2.472 72 Q HA 0.203 4.544 4.340 0.001 0.000 0.208 72 Q C 0.554 176.614 176.000 0.100 0.000 0.958 72 Q CA 0.919 56.756 55.803 0.056 0.000 0.932 72 Q CB -0.182 28.575 28.738 0.032 0.000 1.007 72 Q HN 0.674 nan 8.270 nan 0.000 0.508 73 K N -1.660 118.838 120.400 0.164 0.000 2.521 73 K HA 0.170 4.491 4.320 0.001 0.000 0.213 73 K C -0.354 176.491 176.600 0.408 0.000 1.223 73 K CA -0.198 56.246 56.287 0.262 0.000 1.013 73 K CB 1.227 33.865 32.500 0.230 0.000 1.017 73 K HN -0.085 nan 8.250 nan 0.000 0.591 74 F N 0.723 120.749 119.950 0.126 0.000 2.532 74 F HA 0.665 5.192 4.527 0.001 0.000 0.321 74 F C -0.366 175.465 175.800 0.052 0.000 1.089 74 F CA -0.564 57.479 58.000 0.072 0.000 0.926 74 F CB 2.048 40.955 39.000 -0.155 0.000 1.168 74 F HN -0.058 nan 8.300 nan 0.000 0.459 75 G N 3.743 112.113 108.800 -0.717 0.000 2.690 75 G HA2 0.584 4.545 3.960 0.001 0.000 0.291 75 G HA3 0.584 4.545 3.960 0.001 0.000 0.291 75 G C -2.298 172.028 174.900 -0.956 0.000 1.403 75 G CA -0.869 43.788 45.100 -0.739 0.000 0.864 75 G HN 0.848 nan 8.290 nan 0.000 0.480 76 Q N -1.397 117.914 119.800 -0.815 0.000 2.553 76 Q HA 0.795 5.135 4.340 0.001 0.000 0.293 76 Q C -1.607 174.403 176.000 0.017 0.000 1.038 76 Q CA -1.269 54.386 55.803 -0.247 0.000 0.777 76 Q CB 2.632 31.387 28.738 0.029 0.000 1.487 76 Q HN 1.023 nan 8.270 nan 0.000 0.426 77 W N -0.507 120.853 121.300 0.100 0.000 3.363 77 W HA 0.819 5.481 4.660 0.003 0.000 0.306 77 W C -2.016 174.670 176.519 0.278 0.000 1.253 77 W CA -0.923 56.540 57.345 0.197 0.000 1.195 77 W CB 0.920 30.599 29.460 0.365 0.000 1.366 77 W HN 0.831 nan 8.180 nan 0.000 0.551 78 A N 2.937 125.969 122.820 0.353 0.000 2.331 78 A HA 0.496 4.817 4.320 0.001 0.000 0.283 78 A C -0.967 176.802 177.584 0.309 0.000 1.142 78 A CA -0.235 51.918 52.037 0.193 0.000 0.812 78 A CB 0.826 19.918 19.000 0.153 0.000 1.074 78 A HN 0.648 nan 8.150 nan 0.000 0.497 79 D N 1.875 122.379 120.400 0.174 0.000 2.620 79 D HA 0.329 4.970 4.640 0.001 0.000 0.252 79 D C 0.335 176.728 176.300 0.155 0.000 1.207 79 D CA -0.285 53.881 54.000 0.276 0.000 0.884 79 D CB 1.812 42.866 40.800 0.424 0.000 1.262 79 D HN 0.297 nan 8.370 nan 0.000 0.552 80 S N 3.044 118.841 115.700 0.162 0.000 2.436 80 S HA -0.107 4.364 4.470 0.001 0.000 0.228 80 S C 1.853 176.513 174.600 0.100 0.000 1.014 80 S CA 0.477 58.741 58.200 0.107 0.000 0.950 80 S CB 0.121 63.383 63.200 0.103 0.000 0.784 80 S HN 0.630 nan 8.310 nan 0.000 0.504 81 R N 1.915 122.494 120.500 0.133 0.000 2.075 81 R HA 0.170 4.511 4.340 0.001 0.000 0.232 81 R C 1.961 178.323 176.300 0.102 0.000 1.126 81 R CA 1.360 57.528 56.100 0.114 0.000 0.963 81 R CB -0.480 29.898 30.300 0.131 0.000 0.858 81 R HN 0.292 nan 8.270 nan 0.000 0.435 82 A N 1.068 123.963 122.820 0.125 0.000 2.308 82 A HA 0.061 4.382 4.320 0.001 0.000 0.217 82 A C 0.369 177.964 177.584 0.018 0.000 1.216 82 A CA 0.105 52.197 52.037 0.090 0.000 0.864 82 A CB -0.154 18.940 19.000 0.158 0.000 0.902 82 A HN 0.518 nan 8.150 nan 0.000 0.499 83 N N -0.377 118.333 118.700 0.016 0.000 2.696 83 N HA -0.145 4.596 4.740 0.001 0.000 0.256 83 N C -0.206 175.256 175.510 -0.081 0.000 1.031 83 N CA 1.325 54.365 53.050 -0.017 0.000 0.730 83 N CB -1.574 36.907 38.487 -0.009 0.000 0.894 83 N HN 0.596 nan 8.380 nan 0.000 0.544 84 T N -1.862 112.605 114.554 -0.144 0.000 2.648 84 T HA 0.723 5.074 4.350 0.001 0.000 0.304 84 T C -1.631 172.883 174.700 -0.310 0.000 1.312 84 T CA 0.007 61.952 62.100 -0.260 0.000 1.023 84 T CB 1.193 69.820 68.868 -0.402 0.000 1.612 84 T HN 0.003 nan 8.240 nan 0.000 0.487 85 V N 1.922 121.610 119.914 -0.377 0.000 2.577 85 V HA 0.527 4.648 4.120 0.001 0.000 0.303 85 V C -1.417 174.479 176.094 -0.330 0.000 1.042 85 V CA -0.801 61.329 62.300 -0.283 0.000 0.872 85 V CB 1.387 33.133 31.823 -0.128 0.000 0.998 85 V HN 0.839 nan 8.190 nan 0.000 0.423 86 Y N 1.977 122.067 120.300 -0.349 0.000 2.352 86 Y HA 0.741 5.292 4.550 0.001 0.000 0.326 86 Y C 0.880 176.676 175.900 -0.174 0.000 1.166 86 Y CA -0.243 57.611 58.100 -0.409 0.000 1.182 86 Y CB 2.070 39.808 38.460 -1.202 0.000 1.216 86 Y HN 0.711 nan 8.280 nan 0.000 0.474 87 G N 2.916 111.837 108.800 0.201 0.000 2.591 87 G HA2 0.691 4.652 3.960 0.001 0.000 0.306 87 G HA3 0.691 4.652 3.960 0.001 0.000 0.306 87 G C -1.863 173.042 174.900 0.009 0.000 1.334 87 G CA -0.772 44.223 45.100 -0.175 0.000 0.981 87 G HN 0.520 nan 8.290 nan 0.000 0.491 88 L N 1.549 122.589 121.223 -0.304 0.000 2.381 88 L HA 0.644 4.985 4.340 0.001 0.000 0.274 88 L C 0.389 177.203 176.870 -0.094 0.000 0.988 88 L CA -0.950 53.821 54.840 -0.114 0.000 0.824 88 L CB 2.480 44.422 42.059 -0.194 0.000 1.263 88 L HN 0.665 nan 8.230 nan 0.000 0.410 89 G N 2.569 111.471 108.800 0.169 0.000 2.384 89 G HA2 0.617 4.578 3.960 0.001 0.000 0.316 89 G HA3 0.617 4.578 3.960 0.001 0.000 0.316 89 G C -1.004 173.915 174.900 0.032 0.000 1.160 89 G CA -0.197 45.093 45.100 0.316 0.000 0.936 89 G HN 0.237 nan 8.290 nan 0.000 0.455 90 F N 1.075 121.160 119.950 0.225 0.000 2.408 90 F HA 0.313 4.845 4.527 0.008 0.000 0.325 90 F C 1.886 177.813 175.800 0.211 0.000 1.082 90 F CA -0.399 57.725 58.000 0.208 0.000 1.032 90 F CB 2.056 41.190 39.000 0.224 0.000 1.259 90 F HN 0.497 nan 8.300 nan 0.000 0.503 91 S N -0.820 115.134 115.700 0.424 0.000 2.453 91 S HA 0.044 4.515 4.470 0.001 0.000 0.231 91 S C 0.421 175.206 174.600 0.308 0.000 1.005 91 S CA 0.550 58.940 58.200 0.317 0.000 0.949 91 S CB -0.472 62.900 63.200 0.286 0.000 0.774 91 S HN 0.649 nan 8.310 nan 0.000 0.510 92 S N 0.272 116.197 115.700 0.374 0.000 2.570 92 S HA 0.393 4.864 4.470 0.001 0.000 0.270 92 S C 0.304 174.988 174.600 0.139 0.000 1.149 92 S CA -0.362 57.964 58.200 0.210 0.000 0.837 92 S CB 1.421 64.700 63.200 0.132 0.000 1.124 92 S HN 0.251 nan 8.310 nan 0.000 0.465 93 E N 0.650 120.885 120.200 0.058 0.000 2.160 93 E HA -0.222 4.129 4.350 0.001 0.000 0.195 93 E C 1.344 177.859 176.600 -0.142 0.000 0.991 93 E CA 1.620 57.999 56.400 -0.036 0.000 0.810 93 E CB -0.606 29.042 29.700 -0.087 0.000 0.742 93 E HN 0.743 nan 8.360 nan 0.000 0.466 94 H N 0.146 119.128 119.070 -0.147 0.000 2.387 94 H HA -0.085 4.463 4.556 -0.014 0.000 0.299 94 H C 1.926 177.115 175.328 -0.232 0.000 1.090 94 H CA 1.732 57.653 56.048 -0.212 0.000 1.332 94 H CB -0.036 29.559 29.762 -0.279 0.000 1.386 94 H HN 0.380 nan 8.280 nan 0.000 0.516 95 H N 0.008 119.121 119.070 0.072 0.000 2.395 95 H HA -0.079 4.480 4.556 0.006 0.000 0.299 95 H C 2.480 177.472 175.328 -0.560 0.000 1.070 95 H CA 0.659 56.674 56.048 -0.056 0.000 1.356 95 H CB -0.442 29.410 29.762 0.149 0.000 1.401 95 H HN 0.231 nan 8.280 nan 0.000 0.524 96 L N 0.343 121.245 121.223 -0.535 0.000 2.017 96 L HA -0.131 4.210 4.340 0.001 0.000 0.208 96 L C 2.618 179.317 176.870 -0.285 0.000 1.073 96 L CA 1.792 56.199 54.840 -0.721 0.000 0.745 96 L CB -0.786 41.198 42.059 -0.124 0.000 0.894 96 L HN 0.095 nan 8.230 nan 0.000 0.432 97 S N -0.756 114.846 115.700 -0.164 0.000 2.370 97 S HA -0.277 4.194 4.470 0.001 0.000 0.226 97 S C 2.177 176.714 174.600 -0.106 0.000 1.033 97 S CA 1.804 59.939 58.200 -0.109 0.000 1.011 97 S CB -0.348 62.767 63.200 -0.140 0.000 0.852 97 S HN 0.498 nan 8.310 nan 0.000 0.457 98 K N 0.336 120.696 120.400 -0.068 0.000 2.097 98 K HA 0.035 4.355 4.320 0.001 0.000 0.205 98 K C 1.735 178.253 176.600 -0.137 0.000 1.050 98 K CA 1.386 57.648 56.287 -0.041 0.000 0.938 98 K CB -0.833 31.755 32.500 0.147 0.000 0.718 98 K HN 0.444 nan 8.250 nan 0.000 0.442 99 F N 0.689 120.493 119.950 -0.244 0.000 2.134 99 F HA -0.112 4.415 4.527 -0.001 0.000 0.299 99 F C 1.860 177.426 175.800 -0.391 0.000 1.097 99 F CA 1.658 59.508 58.000 -0.250 0.000 1.264 99 F CB -0.579 38.267 39.000 -0.256 0.000 1.001 99 F HN 0.086 nan 8.300 nan 0.000 0.479 100 A N -0.301 122.305 122.820 -0.358 0.000 1.972 100 A HA -0.231 4.090 4.320 0.001 0.000 0.219 100 A C 2.241 179.632 177.584 -0.321 0.000 1.169 100 A CA 1.757 53.560 52.037 -0.389 0.000 0.635 100 A CB -0.951 18.053 19.000 0.006 0.000 0.810 100 A HN 0.596 nan 8.150 nan 0.000 0.446 101 E N -0.233 119.770 120.200 -0.328 0.000 2.047 101 E HA -0.209 4.141 4.350 0.001 0.000 0.191 101 E C 1.698 177.952 176.600 -0.577 0.000 0.987 101 E CA 1.132 57.321 56.400 -0.353 0.000 0.799 101 E CB -0.061 29.465 29.700 -0.291 0.000 0.752 101 E HN 0.310 nan 8.360 nan 0.000 0.449 102 K N 0.295 120.211 120.400 -0.807 0.000 2.097 102 K HA -0.158 4.163 4.320 0.001 0.000 0.206 102 K C 1.965 177.673 176.600 -1.488 0.000 1.049 102 K CA 0.904 56.389 56.287 -1.337 0.000 0.933 102 K CB -0.729 30.824 32.500 -1.579 0.000 0.717 102 K HN 0.217 nan 8.250 nan 0.000 0.442 103 F N 2.326 121.602 119.950 -1.124 0.000 2.065 103 F HA -0.324 4.203 4.527 -0.001 0.000 0.298 103 F C 2.795 178.236 175.800 -0.599 0.000 1.112 103 F CA 1.991 59.536 58.000 -0.758 0.000 1.212 103 F CB -0.170 38.471 39.000 -0.597 0.000 0.975 103 F HN 0.075 nan 8.300 nan 0.000 0.476 104 Q N 0.839 120.500 119.800 -0.233 0.000 2.096 104 Q HA -0.229 4.112 4.340 0.001 0.000 0.204 104 Q C 1.940 177.712 176.000 -0.381 0.000 0.982 104 Q CA 2.240 57.925 55.803 -0.197 0.000 0.850 104 Q CB -0.393 28.247 28.738 -0.162 0.000 0.901 104 Q HN 0.582 nan 8.270 nan 0.000 0.422 105 E N -0.777 119.026 120.200 -0.663 0.000 2.038 105 E HA -0.183 4.167 4.350 0.001 0.000 0.195 105 E C 1.736 177.942 176.600 -0.656 0.000 1.000 105 E CA 1.482 57.443 56.400 -0.730 0.000 0.803 105 E CB -0.337 28.729 29.700 -1.058 0.000 0.750 105 E HN 0.512 nan 8.360 nan 0.000 0.448 106 F N 0.913 120.458 119.950 -0.675 0.000 2.748 106 F HA 0.014 4.544 4.527 0.005 0.000 0.299 106 F C 2.367 177.926 175.800 -0.403 0.000 1.154 106 F CA 0.088 57.608 58.000 -0.800 0.000 1.446 106 F CB 0.025 38.342 39.000 -1.139 0.000 1.112 106 F HN -0.084 nan 8.300 nan 0.000 0.584 107 K N 1.279 121.541 120.400 -0.231 0.000 2.116 107 K HA -0.125 4.196 4.320 0.001 0.000 0.203 107 K C 1.639 178.212 176.600 -0.046 0.000 1.052 107 K CA 1.228 57.443 56.287 -0.120 0.000 0.952 107 K CB 0.028 32.477 32.500 -0.085 0.000 0.729 107 K HN 0.275 nan 8.250 nan 0.000 0.446 108 E N 0.223 120.373 120.200 -0.083 0.000 2.106 108 E HA -0.142 4.209 4.350 0.001 0.000 0.192 108 E C 1.968 178.567 176.600 -0.003 0.000 0.984 108 E CA 0.931 57.303 56.400 -0.046 0.000 0.806 108 E CB -0.091 29.559 29.700 -0.083 0.000 0.750 108 E HN 0.380 nan 8.360 nan 0.000 0.458 109 A N 1.667 124.494 122.820 0.012 0.000 1.972 109 A HA -0.112 4.209 4.320 0.001 0.000 0.219 109 A C 2.396 180.071 177.584 0.152 0.000 1.169 109 A CA 1.603 53.705 52.037 0.109 0.000 0.635 109 A CB -0.573 18.566 19.000 0.231 0.000 0.810 109 A HN 0.288 nan 8.150 nan 0.000 0.446 110 A N -0.141 122.765 122.820 0.143 0.000 1.877 110 A HA -0.047 4.274 4.320 0.001 0.000 0.216 110 A C 1.749 179.383 177.584 0.084 0.000 1.186 110 A CA 1.235 53.349 52.037 0.129 0.000 0.620 110 A CB -0.418 18.645 19.000 0.105 0.000 0.822 110 A HN 0.614 nan 8.150 nan 0.000 0.443 111 R N 0.000 120.535 120.500 0.059 0.000 2.786 111 R HA 0.000 4.341 4.340 0.001 0.000 0.208 111 R CA 0.000 56.127 56.100 0.045 0.000 0.921 111 R CB 0.000 30.319 30.300 0.031 0.000 0.687 111 R HN 0.000 nan 8.270 nan 0.000 0.535