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 3b9v_1_B DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGG LVQPGGSLRL ScAASGFNIK DTYIGWVRRA PGKGEEWVAS DATA SEQUENCE IPTNGYTRYA DSVKGRFTIS ADTSKNTAYL QLRAEDTAVY YcARWGGXXM DATA SEQUENCE DYWGQGTLVT VS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.507 176.600 -0.155 0.000 1.382 1 E CA 0.000 56.347 56.400 -0.089 0.000 0.976 1 E CB 0.000 29.661 29.700 -0.065 0.000 0.812 2 V N 4.168 123.881 119.914 -0.335 0.000 2.572 2 V HA 0.149 4.360 4.120 0.153 0.000 0.291 2 V C 0.057 175.951 176.094 -0.333 0.000 1.039 2 V CA 0.586 62.606 62.300 -0.467 0.000 1.055 2 V CB 1.078 32.119 31.823 -1.303 0.000 0.969 2 V HN 0.615 nan 8.190 nan 0.000 0.482 3 Q N 4.083 123.811 119.800 -0.120 0.000 2.397 3 Q HA 0.667 5.099 4.340 0.153 0.000 0.275 3 Q C -1.755 174.256 176.000 0.018 0.000 1.090 3 Q CA -0.930 54.827 55.803 -0.077 0.000 0.809 3 Q CB 2.750 31.447 28.738 -0.068 0.000 1.362 3 Q HN 0.507 nan 8.270 nan 0.000 0.431 4 L N 1.491 122.710 121.223 -0.006 0.000 2.343 4 L HA 0.446 4.878 4.340 0.153 0.000 0.278 4 L C -1.032 175.839 176.870 0.001 0.000 0.996 4 L CA -0.513 54.340 54.840 0.021 0.000 0.831 4 L CB 1.925 43.999 42.059 0.026 0.000 1.232 4 L HN 0.349 nan 8.230 nan 0.000 0.413 5 V N 2.705 122.619 119.914 -0.001 0.000 2.328 5 V HA 0.422 4.634 4.120 0.153 0.000 0.278 5 V C 0.064 176.180 176.094 0.037 0.000 1.021 5 V CA -0.717 61.589 62.300 0.010 0.000 0.838 5 V CB 1.014 32.834 31.823 -0.005 0.000 0.999 5 V HN 0.683 nan 8.190 nan 0.000 0.447 6 E N 2.834 123.077 120.200 0.072 0.000 2.222 6 E HA 0.791 5.233 4.350 0.153 0.000 0.272 6 E C -0.349 176.322 176.600 0.119 0.000 0.982 6 E CA -0.452 56.025 56.400 0.128 0.000 0.842 6 E CB 2.043 31.852 29.700 0.181 0.000 1.144 6 E HN 0.825 nan 8.360 nan 0.000 0.397 7 S N 0.176 115.960 115.700 0.140 0.000 2.596 7 S HA 0.890 5.452 4.470 0.153 0.000 0.270 7 S C -0.007 174.653 174.600 0.101 0.000 1.155 7 S CA -0.433 57.831 58.200 0.106 0.000 0.827 7 S CB 1.775 65.025 63.200 0.083 0.000 1.130 7 S HN 0.996 nan 8.310 nan 0.000 0.467 8 G N -0.713 108.124 108.800 0.062 0.000 2.566 8 G HA2 0.517 4.568 3.960 0.153 0.000 0.599 8 G HA3 0.517 4.568 3.960 0.153 0.000 0.599 8 G C 0.286 175.198 174.900 0.020 0.000 1.292 8 G CA 0.052 45.167 45.100 0.024 0.000 0.922 8 G HN 2.843 nan 8.290 nan 0.000 0.514 9 G N -2.212 106.572 108.800 -0.025 0.000 2.479 9 G HA2 0.586 4.638 3.960 0.153 0.000 0.686 9 G HA3 0.586 4.638 3.960 0.153 0.000 0.686 9 G C 0.767 175.658 174.900 -0.015 0.000 1.295 9 G CA 0.920 46.009 45.100 -0.019 0.000 0.922 9 G HN 3.195 nan 8.290 nan 0.000 0.582 10 G N -1.750 107.049 108.800 -0.002 0.000 2.293 10 G HA2 0.543 4.594 3.960 0.153 0.000 0.282 10 G HA3 0.543 4.594 3.960 0.153 0.000 0.282 10 G C -1.266 173.634 174.900 -0.001 0.000 1.299 10 G CA 0.246 45.348 45.100 0.003 0.000 1.018 10 G HN 2.216 nan 8.290 nan 0.000 0.478 11 L N 0.694 121.916 121.223 -0.001 0.000 2.317 11 L HA 0.876 5.307 4.340 0.153 0.000 0.281 11 L C 0.382 177.246 176.870 -0.010 0.000 1.024 11 L CA -0.467 54.374 54.840 0.002 0.000 0.810 11 L CB 1.607 43.671 42.059 0.008 0.000 1.240 11 L HN 1.728 nan 8.230 nan 0.000 0.427 12 V N 1.574 121.482 119.914 -0.010 0.000 3.159 12 V HA 0.635 4.847 4.120 0.153 0.000 0.308 12 V C -0.751 175.341 176.094 -0.005 0.000 1.190 12 V CA -0.956 61.335 62.300 -0.015 0.000 1.037 12 V CB 1.688 33.492 31.823 -0.031 0.000 1.060 12 V HN 0.850 nan 8.190 nan 0.000 0.437 13 Q N 1.460 121.256 119.800 -0.006 0.000 2.306 13 Q HA 0.477 4.909 4.340 0.153 0.000 0.241 13 Q C -2.555 173.446 176.000 0.001 0.000 0.948 13 Q CA -1.773 54.030 55.803 -0.001 0.000 0.886 13 Q CB 0.479 29.216 28.738 -0.003 0.000 1.227 13 Q HN 0.571 nan 8.270 nan 0.000 0.457 14 P HA -0.067 nan 4.420 nan 0.000 0.265 14 P C 0.550 177.852 177.300 0.004 0.000 1.187 14 P CA 1.122 64.228 63.100 0.010 0.000 0.766 14 P CB 0.358 32.065 31.700 0.010 0.000 0.820 15 G N 1.296 110.100 108.800 0.006 0.000 2.225 15 G HA2 -0.172 3.879 3.960 0.153 0.000 0.254 15 G HA3 -0.172 3.879 3.960 0.153 0.000 0.254 15 G C 0.653 175.549 174.900 -0.007 0.000 0.988 15 G CA -0.042 45.059 45.100 0.001 0.000 0.625 15 G HN 0.895 nan 8.290 nan 0.000 0.527 16 G N -0.539 108.254 108.800 -0.011 0.000 2.563 16 G HA2 0.615 4.667 3.960 0.153 0.000 0.283 16 G HA3 0.615 4.667 3.960 0.153 0.000 0.283 16 G C -0.074 174.802 174.900 -0.041 0.000 1.309 16 G CA 0.722 45.807 45.100 -0.025 0.000 1.022 16 G HN 1.013 nan 8.290 nan 0.000 0.501 17 S N -1.503 114.159 115.700 -0.064 0.000 2.569 17 S HA 0.722 5.284 4.470 0.153 0.000 0.280 17 S C -0.872 173.651 174.600 -0.129 0.000 1.111 17 S CA -0.398 57.741 58.200 -0.102 0.000 0.887 17 S CB 1.684 64.829 63.200 -0.091 0.000 1.095 17 S HN 0.487 nan 8.310 nan 0.000 0.476 18 L N 1.417 122.522 121.223 -0.196 0.000 2.469 18 L HA 0.642 5.074 4.340 0.153 0.000 0.256 18 L C -0.659 176.056 176.870 -0.259 0.000 1.006 18 L CA -0.719 53.998 54.840 -0.205 0.000 0.832 18 L CB 2.412 44.334 42.059 -0.229 0.000 1.421 18 L HN 0.514 nan 8.230 nan 0.000 0.410 19 R N 2.027 122.408 120.500 -0.199 0.000 2.513 19 R HA 0.702 5.134 4.340 0.153 0.000 0.301 19 R C -1.779 174.434 176.300 -0.146 0.000 0.968 19 R CA -0.553 55.433 56.100 -0.189 0.000 0.872 19 R CB 1.387 31.620 30.300 -0.113 0.000 1.177 19 R HN 0.561 nan 8.270 nan 0.000 0.444 20 L N 2.517 123.609 121.223 -0.219 0.000 2.334 20 L HA 0.539 4.971 4.340 0.153 0.000 0.275 20 L C -0.247 176.682 176.870 0.098 0.000 1.036 20 L CA -0.839 53.937 54.840 -0.107 0.000 0.807 20 L CB 2.086 43.962 42.059 -0.305 0.000 1.231 20 L HN 0.649 nan 8.230 nan 0.000 0.438 21 S N 0.464 116.307 115.700 0.239 0.000 2.536 21 S HA 0.475 5.036 4.470 0.153 0.000 0.298 21 S C -1.119 173.639 174.600 0.264 0.000 1.083 21 S CA -0.583 57.758 58.200 0.234 0.000 0.995 21 S CB 2.063 65.370 63.200 0.178 0.000 1.058 21 S HN 0.684 nan 8.310 nan 0.000 0.488 22 c N 3.176 121.851 118.600 0.125 0.000 2.407 22 c HA 0.789 5.450 4.570 0.153 0.000 0.328 22 c C -0.019 174.014 174.090 -0.095 0.000 1.137 22 c CA -0.379 55.957 56.329 0.011 0.000 1.390 22 c CB -1.100 41.316 42.510 -0.158 0.000 1.989 22 c HN 0.970 nan 8.230 nan 0.000 0.432 23 A N 4.890 127.668 122.820 -0.070 0.000 2.260 23 A HA 0.770 5.182 4.320 0.153 0.000 0.314 23 A C 0.377 177.889 177.584 -0.120 0.000 1.257 23 A CA 0.037 52.010 52.037 -0.106 0.000 0.871 23 A CB 0.592 19.551 19.000 -0.068 0.000 1.166 23 A HN 1.645 nan 8.150 nan 0.000 0.522 24 A N 2.275 124.960 122.820 -0.226 0.000 2.388 24 A HA 0.620 5.031 4.320 0.153 0.000 0.257 24 A C 0.529 177.918 177.584 -0.325 0.000 1.095 24 A CA 0.305 52.109 52.037 -0.390 0.000 0.791 24 A CB 0.313 18.667 19.000 -1.077 0.000 1.029 24 A HN 1.598 nan 8.150 nan 0.000 0.489 25 S N 0.856 116.438 115.700 -0.198 0.000 2.538 25 S HA 0.600 5.161 4.470 0.153 0.000 0.288 25 S C 0.585 175.167 174.600 -0.030 0.000 1.108 25 S CA 0.644 58.770 58.200 -0.123 0.000 0.971 25 S CB 1.046 64.205 63.200 -0.069 0.000 1.041 25 S HN 2.598 nan 8.310 nan 0.000 0.483 26 G N 2.627 111.404 108.800 -0.038 0.000 2.176 26 G HA2 -0.159 3.892 3.960 0.153 0.000 0.253 26 G HA3 -0.159 3.892 3.960 0.153 0.000 0.253 26 G C -0.086 174.901 174.900 0.144 0.000 0.979 26 G CA 0.677 45.791 45.100 0.024 0.000 0.641 26 G HN 1.825 nan 8.290 nan 0.000 0.530 27 F N -1.942 117.938 119.950 -0.117 0.000 2.773 27 F HA 0.714 5.331 4.527 0.149 0.000 0.314 27 F C -1.061 174.704 175.800 -0.059 0.000 1.160 27 F CA -1.518 56.429 58.000 -0.088 0.000 0.920 27 F CB 0.861 39.796 39.000 -0.108 0.000 1.323 27 F HN 0.022 nan 8.300 nan 0.000 0.457 28 N N 2.228 120.906 118.700 -0.036 0.000 2.421 28 N HA 0.318 5.150 4.740 0.153 0.000 0.285 28 N C 0.984 176.464 175.510 -0.049 0.000 1.027 28 N CA -0.486 52.478 53.050 -0.144 0.000 0.918 28 N CB 1.771 40.238 38.487 -0.033 0.000 1.152 28 N HN 0.936 nan 8.380 nan 0.000 0.485 29 I N 2.006 122.470 120.570 -0.178 0.000 2.700 29 I HA -0.195 4.066 4.170 0.153 0.000 0.261 29 I C 1.797 177.979 176.117 0.109 0.000 1.219 29 I CA 1.141 62.459 61.300 0.029 0.000 1.463 29 I CB -0.100 37.883 38.000 -0.028 0.000 1.092 29 I HN 0.490 nan 8.210 nan 0.000 0.452 30 K N 0.756 121.191 120.400 0.058 0.000 2.365 30 K HA -0.097 4.315 4.320 0.153 0.000 0.199 30 K C 0.910 177.551 176.600 0.069 0.000 1.045 30 K CA 1.448 57.767 56.287 0.054 0.000 0.962 30 K CB -0.377 32.141 32.500 0.030 0.000 0.759 30 K HN 0.235 nan 8.250 nan 0.000 0.469 31 D N 0.661 121.128 120.400 0.111 0.000 2.310 31 D HA -0.040 4.691 4.640 0.153 0.000 0.212 31 D C 0.343 176.710 176.300 0.111 0.000 0.965 31 D CA 0.980 55.048 54.000 0.112 0.000 0.879 31 D CB 0.375 41.265 40.800 0.149 0.000 0.921 31 D HN 0.281 nan 8.370 nan 0.000 0.510 32 T N -2.011 112.628 114.554 0.141 0.000 2.762 32 T HA 0.307 4.749 4.350 0.153 0.000 0.301 32 T C -1.664 173.154 174.700 0.195 0.000 1.299 32 T CA -0.710 61.493 62.100 0.172 0.000 1.005 32 T CB 0.394 69.382 68.868 0.200 0.000 1.377 32 T HN -0.178 nan 8.240 nan 0.000 0.504 33 Y N 1.396 121.832 120.300 0.227 0.000 2.319 33 Y HA 0.633 5.276 4.550 0.154 0.000 0.328 33 Y C 0.370 176.502 175.900 0.386 0.000 1.133 33 Y CA -0.204 58.057 58.100 0.269 0.000 1.265 33 Y CB 0.930 39.527 38.460 0.228 0.000 1.218 33 Y HN 0.474 nan 8.280 nan 0.000 0.508 34 I N 2.630 123.530 120.570 0.550 0.000 2.689 34 I HA 0.846 5.107 4.170 0.153 0.000 0.299 34 I C -0.359 176.044 176.117 0.476 0.000 1.059 34 I CA -0.207 61.360 61.300 0.446 0.000 1.055 34 I CB 1.833 39.986 38.000 0.255 0.000 1.243 34 I HN 0.695 nan 8.210 nan 0.000 0.425 35 G N 5.213 114.277 108.800 0.441 0.000 2.489 35 G HA2 0.329 4.380 3.960 0.153 0.000 0.305 35 G HA3 0.329 4.380 3.960 0.153 0.000 0.305 35 G C -2.387 172.639 174.900 0.210 0.000 1.311 35 G CA -0.593 44.818 45.100 0.517 0.000 0.813 35 G HN 0.545 nan 8.290 nan 0.000 0.480 36 W N -0.133 121.357 121.300 0.317 0.000 2.844 36 W HA 0.656 5.387 4.660 0.119 0.000 0.340 36 W C -0.867 175.681 176.519 0.049 0.000 1.093 36 W CA -0.626 56.808 57.345 0.149 0.000 1.212 36 W CB 2.327 31.880 29.460 0.154 0.000 1.422 36 W HN 0.369 nan 8.180 nan 0.000 0.515 37 V N 2.600 122.493 119.914 -0.034 0.000 2.823 37 V HA 0.576 4.788 4.120 0.153 0.000 0.312 37 V C -0.228 175.686 176.094 -0.300 0.000 1.072 37 V CA -1.083 61.084 62.300 -0.221 0.000 0.937 37 V CB 2.361 33.880 31.823 -0.507 0.000 1.013 37 V HN 0.586 nan 8.190 nan 0.000 0.430 38 R N 2.556 122.918 120.500 -0.231 0.000 2.807 38 R HA 0.792 5.224 4.340 0.153 0.000 0.276 38 R C -1.112 175.115 176.300 -0.123 0.000 0.979 38 R CA -1.023 54.877 56.100 -0.333 0.000 0.928 38 R CB 2.299 32.116 30.300 -0.805 0.000 1.191 38 R HN 0.595 nan 8.270 nan 0.000 0.471 39 R N 1.609 122.073 120.500 -0.061 0.000 2.352 39 R HA 0.399 4.831 4.340 0.153 0.000 0.304 39 R C -0.916 175.380 176.300 -0.007 0.000 1.104 39 R CA -0.560 55.551 56.100 0.018 0.000 0.991 39 R CB 2.041 32.397 30.300 0.093 0.000 1.140 39 R HN 0.771 nan 8.270 nan 0.000 0.540 40 A N 3.881 126.691 122.820 -0.017 0.000 2.293 40 A HA 0.564 4.976 4.320 0.153 0.000 0.302 40 A C -2.137 175.457 177.584 0.016 0.000 1.119 40 A CA -1.711 50.327 52.037 0.002 0.000 0.823 40 A CB 0.126 19.124 19.000 -0.003 0.000 1.097 40 A HN 0.359 nan 8.150 nan 0.000 0.491 41 P HA 0.189 nan 4.420 nan 0.000 0.263 41 P C 0.898 178.208 177.300 0.017 0.000 1.195 41 P CA 1.691 64.804 63.100 0.022 0.000 0.762 41 P CB 0.444 32.159 31.700 0.026 0.000 0.799 42 G N 2.088 110.897 108.800 0.015 0.000 2.184 42 G HA2 -0.241 3.810 3.960 0.153 0.000 0.264 42 G HA3 -0.241 3.810 3.960 0.153 0.000 0.264 42 G C 0.109 175.015 174.900 0.010 0.000 0.975 42 G CA 0.101 45.208 45.100 0.012 0.000 0.642 42 G HN 0.584 nan 8.290 nan 0.000 0.536 43 K N -0.003 120.403 120.400 0.011 0.000 2.295 43 K HA 0.617 5.028 4.320 0.153 0.000 0.239 43 K C 0.859 177.467 176.600 0.013 0.000 0.991 43 K CA -0.395 55.898 56.287 0.010 0.000 0.845 43 K CB 1.844 34.349 32.500 0.008 0.000 1.197 43 K HN 0.221 nan 8.250 nan 0.000 0.441 44 G N 0.473 109.282 108.800 0.014 0.000 2.621 44 G HA2 0.084 4.135 3.960 0.153 0.000 0.271 44 G HA3 0.084 4.135 3.960 0.153 0.000 0.271 44 G C -0.384 174.533 174.900 0.028 0.000 1.236 44 G CA -0.387 44.724 45.100 0.019 0.000 0.958 44 G HN 0.540 nan 8.290 nan 0.000 0.512 45 E N -0.494 119.731 120.200 0.043 0.000 2.404 45 E HA 0.168 4.610 4.350 0.153 0.000 0.261 45 E C -0.305 176.332 176.600 0.062 0.000 1.074 45 E CA 0.403 56.841 56.400 0.065 0.000 0.917 45 E CB 1.003 30.764 29.700 0.101 0.000 0.965 45 E HN 0.496 nan 8.360 nan 0.000 0.433 46 E N 2.372 122.604 120.200 0.053 0.000 2.260 46 E HA 0.106 4.548 4.350 0.153 0.000 0.266 46 E C -1.547 175.114 176.600 0.102 0.000 0.887 46 E CA -0.689 55.754 56.400 0.071 0.000 0.777 46 E CB 0.854 30.561 29.700 0.011 0.000 1.205 46 E HN 0.449 nan 8.360 nan 0.000 0.414 47 W N 5.858 127.160 121.300 0.003 0.000 2.210 47 W HA 0.182 4.931 4.660 0.148 0.000 0.330 47 W C -0.390 176.153 176.519 0.039 0.000 1.334 47 W CA 0.027 57.386 57.345 0.023 0.000 1.227 47 W CB 0.917 30.364 29.460 -0.021 0.000 1.178 47 W HN 0.371 nan 8.180 nan 0.000 0.560 48 V N 4.505 123.932 119.914 -0.811 0.000 2.721 48 V HA 0.488 4.700 4.120 0.153 0.000 0.236 48 V C 0.734 176.192 176.094 -1.060 0.000 1.116 48 V CA 0.928 62.843 62.300 -0.641 0.000 1.148 48 V CB -0.647 31.165 31.823 -0.018 0.000 0.886 48 V HN 0.768 nan 8.190 nan 0.000 0.490 49 A N -1.036 121.222 122.820 -0.937 0.000 2.605 49 A HA 0.763 5.174 4.320 0.153 0.000 0.294 49 A C -0.955 176.662 177.584 0.055 0.000 1.062 49 A CA -0.260 51.463 52.037 -0.523 0.000 0.682 49 A CB 1.685 20.580 19.000 -0.176 0.000 1.278 49 A HN 0.103 nan 8.150 nan 0.000 0.410 50 S N -0.053 115.749 115.700 0.171 0.000 2.564 50 S HA 0.806 5.368 4.470 0.153 0.000 0.274 50 S C -0.377 174.363 174.600 0.233 0.000 1.124 50 S CA -0.236 58.137 58.200 0.289 0.000 0.869 50 S CB 1.755 65.026 63.200 0.118 0.000 1.105 50 S HN 1.048 nan 8.310 nan 0.000 0.472 51 I N 0.762 121.548 120.570 0.361 0.000 4.092 51 I HA 0.601 4.863 4.170 0.153 0.000 0.245 51 I C -2.425 173.844 176.117 0.253 0.000 1.044 51 I CA -2.239 59.222 61.300 0.269 0.000 1.433 51 I CB 2.397 40.516 38.000 0.198 0.000 1.312 51 I HN 0.498 nan 8.210 nan 0.000 0.417 52 P HA 0.181 nan 4.420 nan 0.000 0.518 52 P C 0.558 177.884 177.300 0.043 0.000 1.141 52 P CA 0.197 63.335 63.100 0.063 0.000 2.301 52 P CB 1.130 32.873 31.700 0.073 0.000 1.242 53 T N 1.081 115.647 114.554 0.021 0.000 2.759 53 T HA -0.144 4.298 4.350 0.153 0.000 0.269 53 T C 1.278 175.991 174.700 0.022 0.000 1.042 53 T CA 2.249 64.359 62.100 0.016 0.000 1.140 53 T CB -0.598 68.269 68.868 -0.001 0.000 0.864 53 T HN 0.247 nan 8.240 nan 0.000 0.455 54 N N -0.620 118.096 118.700 0.027 0.000 2.166 54 N HA 0.290 5.121 4.740 0.153 0.000 0.213 54 N C 1.171 176.730 175.510 0.082 0.000 1.222 54 N CA 0.645 53.722 53.050 0.045 0.000 0.900 54 N CB 0.119 38.624 38.487 0.030 0.000 1.055 54 N HN 0.361 nan 8.380 nan 0.000 0.515 55 G N -0.409 108.446 108.800 0.092 0.000 2.157 55 G HA2 -0.342 3.710 3.960 0.153 0.000 0.248 55 G HA3 -0.342 3.710 3.960 0.153 0.000 0.248 55 G C -0.373 174.613 174.900 0.145 0.000 0.979 55 G CA 0.149 45.315 45.100 0.110 0.000 0.650 55 G HN 0.517 nan 8.290 nan 0.000 0.529 56 Y N 2.916 123.235 120.300 0.033 0.000 2.717 56 Y HA 0.386 5.028 4.550 0.154 0.000 0.330 56 Y C 1.113 177.071 175.900 0.097 0.000 1.217 56 Y CA 0.858 58.992 58.100 0.057 0.000 1.506 56 Y CB 0.501 38.976 38.460 0.026 0.000 1.268 56 Y HN 0.508 nan 8.280 nan 0.000 0.561 57 T N 5.456 119.717 114.554 -0.488 0.000 2.908 57 T HA 0.803 5.245 4.350 0.153 0.000 0.290 57 T C -0.791 173.536 174.700 -0.621 0.000 1.034 57 T CA -1.223 60.636 62.100 -0.402 0.000 1.010 57 T CB 2.016 70.761 68.868 -0.205 0.000 1.068 57 T HN 0.706 nan 8.240 nan 0.000 0.481 58 R N 0.726 120.969 120.500 -0.429 0.000 2.651 58 R HA 0.547 4.978 4.340 0.153 0.000 0.278 58 R C -1.773 174.377 176.300 -0.250 0.000 1.010 58 R CA -0.830 55.173 56.100 -0.163 0.000 0.896 58 R CB 2.199 32.551 30.300 0.087 0.000 1.211 58 R HN 0.700 nan 8.270 nan 0.000 0.456 59 Y N -0.088 120.283 120.300 0.119 0.000 2.512 59 Y HA 0.497 5.137 4.550 0.150 0.000 0.348 59 Y C 0.199 176.011 175.900 -0.147 0.000 0.990 59 Y CA -0.957 57.056 58.100 -0.144 0.000 1.033 59 Y CB 2.123 40.516 38.460 -0.113 0.000 1.259 59 Y HN 0.710 nan 8.280 nan 0.000 0.461 60 A N 1.550 124.164 122.820 -0.344 0.000 2.511 60 A HA 0.055 4.466 4.320 0.153 0.000 0.242 60 A C 0.894 178.455 177.584 -0.037 0.000 1.069 60 A CA -0.135 51.834 52.037 -0.113 0.000 0.763 60 A CB 0.080 18.935 19.000 -0.242 0.000 1.001 60 A HN 0.907 nan 8.150 nan 0.000 0.498 61 D N 1.525 121.936 120.400 0.019 0.000 2.203 61 D HA -0.174 4.557 4.640 0.153 0.000 0.199 61 D C 2.250 178.501 176.300 -0.082 0.000 0.997 61 D CA 2.119 56.109 54.000 -0.017 0.000 0.863 61 D CB -0.174 40.630 40.800 0.005 0.000 0.928 61 D HN 0.717 nan 8.370 nan 0.000 0.458 62 S N -0.341 115.296 115.700 -0.106 0.000 2.474 62 S HA -0.087 4.475 4.470 0.153 0.000 0.235 62 S C 1.836 176.274 174.600 -0.270 0.000 0.997 62 S CA 1.056 59.167 58.200 -0.150 0.000 0.949 62 S CB -0.073 63.051 63.200 -0.127 0.000 0.766 62 S HN 0.257 nan 8.310 nan 0.000 0.517 63 V N -3.159 116.543 119.914 -0.355 0.000 3.398 63 V HA 0.437 4.648 4.120 0.153 0.000 0.298 63 V C 0.330 176.158 176.094 -0.443 0.000 1.496 63 V CA -0.628 61.293 62.300 -0.632 0.000 1.044 63 V CB -0.566 30.590 31.823 -1.111 0.000 0.880 63 V HN 0.261 nan 8.190 nan 0.000 0.443 64 K N 1.542 121.773 120.400 -0.282 0.000 2.484 64 K HA 0.371 4.782 4.320 0.153 0.000 0.280 64 K C 1.354 177.797 176.600 -0.262 0.000 1.013 64 K CA 1.341 57.454 56.287 -0.290 0.000 1.029 64 K CB 0.229 32.642 32.500 -0.145 0.000 0.902 64 K HN 0.893 nan 8.250 nan 0.000 0.481 65 G N 3.725 112.343 108.800 -0.303 0.000 2.199 65 G HA2 -0.302 3.750 3.960 0.153 0.000 0.254 65 G HA3 -0.302 3.750 3.960 0.153 0.000 0.254 65 G C 0.845 175.665 174.900 -0.133 0.000 0.982 65 G CA 0.537 45.523 45.100 -0.190 0.000 0.632 65 G HN 0.739 nan 8.290 nan 0.000 0.529 66 R N -1.473 118.951 120.500 -0.127 0.000 2.225 66 R HA 0.371 4.802 4.340 0.153 0.000 0.194 66 R C 0.264 176.706 176.300 0.237 0.000 0.949 66 R CA 0.183 56.298 56.100 0.024 0.000 1.088 66 R CB 0.333 30.635 30.300 0.004 0.000 1.106 66 R HN 0.245 nan 8.270 nan 0.000 0.566 67 F N 1.150 120.988 119.950 -0.187 0.000 2.425 67 F HA 0.410 5.022 4.527 0.141 0.000 0.331 67 F C 0.251 175.956 175.800 -0.160 0.000 1.085 67 F CA -0.960 56.957 58.000 -0.138 0.000 1.028 67 F CB 1.822 40.785 39.000 -0.061 0.000 1.177 67 F HN -0.276 nan 8.300 nan 0.000 0.487 68 T N 4.124 118.761 114.554 0.137 0.000 2.879 68 T HA 0.487 4.929 4.350 0.153 0.000 0.290 68 T C -0.655 174.184 174.700 0.231 0.000 0.993 68 T CA -0.408 61.804 62.100 0.188 0.000 0.975 68 T CB 1.624 70.537 68.868 0.074 0.000 0.981 68 T HN 0.485 nan 8.240 nan 0.000 0.439 69 I N 3.472 124.265 120.570 0.372 0.000 2.437 69 I HA 0.701 4.963 4.170 0.153 0.000 0.298 69 I C -0.075 176.180 176.117 0.230 0.000 0.984 69 I CA 0.021 61.466 61.300 0.243 0.000 1.214 69 I CB 0.900 39.019 38.000 0.198 0.000 1.365 69 I HN 0.828 nan 8.210 nan 0.000 0.469 70 S N 5.607 121.462 115.700 0.259 0.000 2.671 70 S HA 0.948 5.509 4.470 0.153 0.000 0.277 70 S C -1.078 173.709 174.600 0.313 0.000 1.165 70 S CA -0.661 57.690 58.200 0.251 0.000 0.822 70 S CB 1.780 65.106 63.200 0.211 0.000 1.150 70 S HN 0.955 nan 8.310 nan 0.000 0.479 71 A N 0.376 123.356 122.820 0.265 0.000 2.549 71 A HA 0.746 5.158 4.320 0.153 0.000 0.297 71 A C -1.919 175.802 177.584 0.229 0.000 1.061 71 A CA -0.488 51.687 52.037 0.231 0.000 0.690 71 A CB 1.801 20.889 19.000 0.147 0.000 1.287 71 A HN 0.794 nan 8.150 nan 0.000 0.402 72 D N 1.933 122.474 120.400 0.236 0.000 2.461 72 D HA 0.321 5.053 4.640 0.153 0.000 0.240 72 D C 1.345 177.701 176.300 0.094 0.000 1.094 72 D CA 0.406 54.519 54.000 0.188 0.000 0.868 72 D CB 1.270 42.237 40.800 0.278 0.000 1.062 72 D HN 0.540 nan 8.370 nan 0.000 0.530 73 T N -0.196 114.396 114.554 0.064 0.000 2.915 73 T HA -0.174 4.268 4.350 0.153 0.000 0.269 73 T C 1.813 176.520 174.700 0.013 0.000 1.071 73 T CA 1.322 63.438 62.100 0.026 0.000 1.132 73 T CB -0.176 68.707 68.868 0.026 0.000 0.878 73 T HN 0.275 nan 8.240 nan 0.000 0.479 74 S N 1.590 117.307 115.700 0.028 0.000 2.447 74 S HA 0.029 4.590 4.470 0.153 0.000 0.233 74 S C 1.740 176.348 174.600 0.013 0.000 1.006 74 S CA 0.345 58.556 58.200 0.018 0.000 0.957 74 S CB -0.373 62.842 63.200 0.024 0.000 0.773 74 S HN 0.629 nan 8.310 nan 0.000 0.507 75 K N 0.560 120.976 120.400 0.027 0.000 2.358 75 K HA 0.256 4.667 4.320 0.153 0.000 0.200 75 K C 0.081 176.662 176.600 -0.032 0.000 1.030 75 K CA 0.059 56.357 56.287 0.018 0.000 1.097 75 K CB 0.025 32.570 32.500 0.076 0.000 0.862 75 K HN 0.294 nan 8.250 nan 0.000 0.534 76 N N 1.827 120.496 118.700 -0.052 0.000 2.727 76 N HA -0.140 4.692 4.740 0.153 0.000 0.249 76 N C -1.669 173.747 175.510 -0.156 0.000 1.048 76 N CA 1.019 53.995 53.050 -0.123 0.000 0.714 76 N CB -0.961 37.425 38.487 -0.169 0.000 0.959 76 N HN 0.096 nan 8.380 nan 0.000 0.544 77 T N -0.472 114.006 114.554 -0.126 0.000 2.912 77 T HA 0.809 5.251 4.350 0.153 0.000 0.299 77 T C -0.368 174.137 174.700 -0.326 0.000 1.052 77 T CA 0.001 61.958 62.100 -0.238 0.000 0.996 77 T CB 1.848 70.565 68.868 -0.250 0.000 1.070 77 T HN 0.387 nan 8.240 nan 0.000 0.465 78 A N 2.238 124.853 122.820 -0.342 0.000 2.330 78 A HA 0.926 5.338 4.320 0.153 0.000 0.329 78 A C -1.725 175.684 177.584 -0.292 0.000 1.135 78 A CA -0.660 51.272 52.037 -0.174 0.000 0.817 78 A CB 0.858 19.919 19.000 0.101 0.000 1.269 78 A HN 0.789 nan 8.150 nan 0.000 0.469 79 Y N -0.642 119.870 120.300 0.353 0.000 2.524 79 Y HA 0.611 5.252 4.550 0.153 0.000 0.347 79 Y C -0.651 175.214 175.900 -0.058 0.000 1.005 79 Y CA -0.779 57.430 58.100 0.182 0.000 1.025 79 Y CB 2.202 40.699 38.460 0.061 0.000 1.275 79 Y HN 0.573 nan 8.280 nan 0.000 0.460 80 L N 2.900 123.919 121.223 -0.339 0.000 2.342 80 L HA 0.556 4.987 4.340 0.153 0.000 0.276 80 L C -0.823 175.794 176.870 -0.422 0.000 0.997 80 L CA -0.520 53.988 54.840 -0.553 0.000 0.838 80 L CB 1.326 42.608 42.059 -1.295 0.000 1.224 80 L HN 0.694 nan 8.230 nan 0.000 0.416 81 Q N 4.083 123.723 119.800 -0.267 0.000 2.214 81 Q HA 0.875 5.307 4.340 0.153 0.000 0.251 81 Q C -1.749 174.014 176.000 -0.397 0.000 0.936 81 Q CA -0.140 55.506 55.803 -0.262 0.000 0.894 81 Q CB 1.463 30.120 28.738 -0.134 0.000 1.252 81 Q HN 0.725 nan 8.270 nan 0.000 0.448 82 L N 1.875 123.137 121.223 0.065 0.000 2.731 82 L HA 0.520 4.952 4.340 0.153 0.000 0.256 82 L C -1.066 175.839 176.870 0.060 0.000 0.947 82 L CA -0.617 54.279 54.840 0.093 0.000 0.914 82 L CB 2.237 44.325 42.059 0.048 0.000 1.470 82 L HN 0.644 nan 8.230 nan 0.000 0.421 83 R N 0.301 120.843 120.500 0.071 0.000 2.854 83 R HA 0.686 5.118 4.340 0.153 0.000 0.271 83 R C 0.616 176.948 176.300 0.054 0.000 0.994 83 R CA -0.203 55.923 56.100 0.045 0.000 0.945 83 R CB 1.812 32.128 30.300 0.027 0.000 1.194 83 R HN 0.751 nan 8.270 nan 0.000 0.476 84 A N 1.555 124.398 122.820 0.039 0.000 1.940 84 A HA -0.206 4.206 4.320 0.153 0.000 0.219 84 A C 1.587 179.202 177.584 0.051 0.000 1.176 84 A CA 1.833 53.895 52.037 0.042 0.000 0.631 84 A CB -0.474 18.543 19.000 0.029 0.000 0.814 84 A HN 0.845 nan 8.150 nan 0.000 0.446 85 E N 0.034 120.260 120.200 0.043 0.000 2.472 85 E HA -0.156 4.285 4.350 0.153 0.000 0.200 85 E C 0.035 176.676 176.600 0.068 0.000 1.046 85 E CA 1.035 57.459 56.400 0.041 0.000 0.871 85 E CB -0.426 29.285 29.700 0.018 0.000 0.806 85 E HN 0.551 nan 8.360 nan 0.000 0.533 86 D N 1.492 121.957 120.400 0.110 0.000 2.355 86 D HA -0.004 4.727 4.640 0.153 0.000 0.218 86 D C -0.018 176.440 176.300 0.263 0.000 1.004 86 D CA 0.389 54.518 54.000 0.215 0.000 0.880 86 D CB 0.002 40.975 40.800 0.288 0.000 0.911 86 D HN 0.052 nan 8.370 nan 0.000 0.528 87 T N 1.467 116.121 114.554 0.167 0.000 2.871 87 T HA 0.395 4.837 4.350 0.153 0.000 0.296 87 T C 0.262 175.055 174.700 0.155 0.000 0.998 87 T CA 0.164 62.362 62.100 0.163 0.000 1.162 87 T CB 0.751 69.679 68.868 0.099 0.000 0.947 87 T HN 0.183 nan 8.240 nan 0.000 0.536 88 A N 2.989 125.933 122.820 0.207 0.000 2.489 88 A HA 0.535 4.947 4.320 0.153 0.000 0.293 88 A C -1.071 176.615 177.584 0.170 0.000 1.004 88 A CA -0.850 51.243 52.037 0.093 0.000 0.626 88 A CB 0.653 19.574 19.000 -0.133 0.000 1.345 88 A HN 0.564 nan 8.150 nan 0.000 0.447 89 V N 1.417 121.392 119.914 0.102 0.000 2.432 89 V HA 0.392 4.603 4.120 0.153 0.000 0.271 89 V C -0.944 175.243 176.094 0.154 0.000 1.046 89 V CA 0.220 62.635 62.300 0.191 0.000 0.945 89 V CB 0.229 32.154 31.823 0.170 0.000 0.992 89 V HN 0.628 nan 8.190 nan 0.000 0.471 90 Y N 5.506 125.945 120.300 0.232 0.000 2.341 90 Y HA 0.602 5.264 4.550 0.186 0.000 0.337 90 Y C -0.059 176.105 175.900 0.440 0.000 1.014 90 Y CA -0.811 57.465 58.100 0.294 0.000 1.111 90 Y CB 1.426 40.020 38.460 0.224 0.000 1.194 90 Y HN 0.695 nan 8.280 nan 0.000 0.462 91 Y N 0.711 121.271 120.300 0.432 0.000 2.442 91 Y HA 0.642 5.217 4.550 0.041 0.000 0.344 91 Y C -0.689 175.263 175.900 0.086 0.000 0.976 91 Y CA -1.920 56.348 58.100 0.281 0.000 1.040 91 Y CB 0.445 39.015 38.460 0.184 0.000 1.228 91 Y HN 0.702 nan 8.280 nan 0.000 0.451 92 c N 3.845 122.412 118.600 -0.055 0.000 2.605 92 c HA 0.907 5.568 4.570 0.153 0.000 0.404 92 c C 0.272 174.288 174.090 -0.123 0.000 1.284 92 c CA 0.536 56.525 56.329 -0.567 0.000 2.199 92 c CB -0.787 41.384 42.510 -0.564 0.000 2.647 92 c HN 1.113 nan 8.230 nan 0.000 0.604 93 A N 4.936 127.606 122.820 -0.251 0.000 2.594 93 A HA 0.874 5.286 4.320 0.153 0.000 0.295 93 A C -0.997 176.390 177.584 -0.328 0.000 1.071 93 A CA -0.832 51.053 52.037 -0.253 0.000 0.685 93 A CB 1.178 19.875 19.000 -0.504 0.000 1.285 93 A HN 0.995 nan 8.150 nan 0.000 0.405 94 R N 0.259 120.593 120.500 -0.276 0.000 2.711 94 R HA 0.660 5.092 4.340 0.153 0.000 0.284 94 R C -1.467 174.699 176.300 -0.223 0.000 0.968 94 R CA -0.647 55.383 56.100 -0.115 0.000 0.924 94 R CB 1.441 31.687 30.300 -0.091 0.000 1.162 94 R HN 0.664 nan 8.270 nan 0.000 0.465 95 W N 2.750 124.114 121.300 0.107 0.000 2.286 95 W HA 0.342 5.090 4.660 0.147 0.000 0.296 95 W C -0.237 176.338 176.519 0.093 0.000 0.911 95 W CA -1.019 56.376 57.345 0.083 0.000 1.761 95 W CB 1.922 31.412 29.460 0.050 0.000 1.820 95 W HN 1.077 nan 8.180 nan 0.000 0.403 96 G N 0.396 109.299 108.800 0.171 0.000 3.969 96 G HA2 0.258 4.309 3.960 0.153 0.000 0.291 96 G HA3 0.258 4.309 3.960 0.153 0.000 0.291 96 G C 0.416 175.365 174.900 0.081 0.000 1.016 96 G CA -0.228 44.947 45.100 0.126 0.000 0.819 96 G HN 0.378 nan 8.290 nan 0.000 0.493 101 D N 2.757 123.066 120.400 -0.152 0.000 2.473 101 D HA 0.179 4.911 4.640 0.153 0.000 0.230 101 D C -0.620 175.394 176.300 -0.477 0.000 1.097 101 D CA 0.796 54.653 54.000 -0.238 0.000 0.861 101 D CB 0.367 40.992 40.800 -0.291 0.000 1.114 101 D HN 0.493 nan 8.370 nan 0.000 0.500 102 Y N -0.652 119.654 120.300 0.010 0.000 2.534 102 Y HA 0.530 5.169 4.550 0.149 0.000 0.345 102 Y C -1.107 174.816 175.900 0.039 0.000 1.031 102 Y CA -1.524 56.478 58.100 -0.163 0.000 1.022 102 Y CB 1.785 40.049 38.460 -0.326 0.000 1.292 102 Y HN 0.039 nan 8.280 nan 0.000 0.459 103 W N 0.033 121.333 121.300 -0.000 0.000 3.137 103 W HA 0.845 5.591 4.660 0.143 0.000 0.324 103 W C -0.857 175.663 176.519 0.001 0.000 1.253 103 W CA -1.784 55.552 57.345 -0.015 0.000 1.183 103 W CB 0.683 30.123 29.460 -0.033 0.000 1.424 103 W HN 0.758 nan 8.180 nan 0.000 0.566 104 G N 0.655 109.577 108.800 0.203 0.000 2.502 104 G HA2 0.335 4.386 3.960 0.153 0.000 0.305 104 G HA3 0.335 4.386 3.960 0.153 0.000 0.305 104 G C 0.055 175.062 174.900 0.177 0.000 1.190 104 G CA -0.590 44.577 45.100 0.112 0.000 0.933 104 G HN 0.562 nan 8.290 nan 0.000 0.503 105 Q N -0.415 119.451 119.800 0.110 0.000 2.432 105 Q HA 0.202 4.633 4.340 0.153 0.000 0.205 105 Q C 1.320 177.405 176.000 0.141 0.000 0.945 105 Q CA 0.863 56.727 55.803 0.102 0.000 0.924 105 Q CB 0.308 29.084 28.738 0.063 0.000 1.016 105 Q HN 1.125 nan 8.270 nan 0.000 0.503 106 G N 0.291 109.220 108.800 0.214 0.000 2.655 106 G HA2 -0.152 3.900 3.960 0.153 0.000 0.680 106 G HA3 -0.152 3.900 3.960 0.153 0.000 0.680 106 G C -0.839 174.205 174.900 0.240 0.000 1.302 106 G CA -0.245 45.033 45.100 0.298 0.000 0.872 106 G HN 0.142 nan 8.290 nan 0.000 0.540 107 T N -0.947 113.773 114.554 0.277 0.000 3.041 107 T HA 0.540 4.981 4.350 0.153 0.000 0.321 107 T C -0.754 174.083 174.700 0.228 0.000 1.184 107 T CA -0.079 62.147 62.100 0.210 0.000 1.050 107 T CB 1.286 70.264 68.868 0.183 0.000 1.159 107 T HN 1.702 nan 8.240 nan 0.000 0.469 108 L N 5.593 126.916 121.223 0.166 0.000 2.367 108 L HA 0.678 5.110 4.340 0.153 0.000 0.275 108 L C -0.861 176.094 176.870 0.141 0.000 1.129 108 L CA 0.248 55.186 54.840 0.164 0.000 0.839 108 L CB 0.749 42.876 42.059 0.113 0.000 1.133 108 L HN 0.472 nan 8.230 nan 0.000 0.453 109 V N 4.643 124.669 119.914 0.186 0.000 2.407 109 V HA 0.485 4.697 4.120 0.153 0.000 0.291 109 V C -0.117 176.048 176.094 0.119 0.000 1.018 109 V CA -0.465 61.892 62.300 0.096 0.000 0.842 109 V CB 1.682 33.503 31.823 -0.003 0.000 0.996 109 V HN 0.882 nan 8.190 nan 0.000 0.426 110 T N 4.520 119.113 114.554 0.066 0.000 2.792 110 T HA 0.581 5.022 4.350 0.153 0.000 0.280 110 T C -0.446 174.279 174.700 0.042 0.000 0.990 110 T CA -0.425 61.712 62.100 0.063 0.000 0.960 110 T CB 1.671 70.569 68.868 0.049 0.000 0.939 110 T HN 0.315 nan 8.240 nan 0.000 0.439 111 V N 3.957 123.901 119.914 0.050 0.000 2.350 111 V HA 0.727 4.939 4.120 0.153 0.000 0.285 111 V C 0.030 176.143 176.094 0.032 0.000 1.014 111 V CA -0.593 61.729 62.300 0.036 0.000 0.831 111 V CB 0.708 32.560 31.823 0.048 0.000 1.000 111 V HN 1.105 nan 8.190 nan 0.000 0.433 112 S N 0.000 115.713 115.700 0.022 0.000 2.498 112 S HA 0.000 4.562 4.470 0.153 0.000 0.327 112 S CA 0.000 58.211 58.200 0.019 0.000 1.107 112 S CB 0.000 63.212 63.200 0.020 0.000 0.593 112 S HN 0.000 nan 8.310 nan 0.000 0.517