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 2d7g_1_D DATA FIRST_RESID 2 DATA SEQUENCE PVAHVALPVP LPRTFDYLLP EGMTVKAGCR VRVPFGKQQE RIGIVVSVSD DATA SEQUENCE ASELPLNELK AVVEVLDXXP VFTHSVWRLL LWAADYYHHP IGDVLFHALP DATA SEQUENCE IL 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.309 177.300 0.015 0.000 1.155 2 P CA 0.000 63.109 63.100 0.015 0.000 0.800 2 P CB 0.000 31.705 31.700 0.008 0.000 0.726 3 V N 1.659 121.591 119.914 0.029 0.000 2.311 3 V HA 0.750 4.873 4.120 0.004 0.000 0.275 3 V C 0.041 176.182 176.094 0.078 0.000 1.022 3 V CA -0.493 61.816 62.300 0.016 0.000 0.830 3 V CB 1.046 32.869 31.823 0.001 0.000 1.012 3 V HN 0.321 nan 8.190 nan 0.000 0.452 4 A N 3.998 126.847 122.820 0.049 0.000 2.258 4 A HA 0.659 4.981 4.320 0.004 0.000 0.316 4 A C -0.445 177.201 177.584 0.103 0.000 1.279 4 A CA -0.592 51.518 52.037 0.122 0.000 0.876 4 A CB -0.025 19.014 19.000 0.066 0.000 1.170 4 A HN 0.894 nan 8.150 nan 0.000 0.520 5 H N 1.520 120.596 119.070 0.010 0.000 3.089 5 H HA 0.347 4.905 4.556 0.004 0.000 0.262 5 H C -0.052 175.283 175.328 0.011 0.000 1.160 5 H CA -0.055 56.001 56.048 0.014 0.000 1.482 5 H CB 0.095 29.867 29.762 0.017 0.000 1.511 5 H HN 0.280 nan 8.280 nan 0.000 0.483 6 V N 2.315 122.280 119.914 0.085 0.000 2.481 6 V HA 0.545 4.667 4.120 0.004 0.000 0.286 6 V C 0.554 176.676 176.094 0.047 0.000 1.042 6 V CA -0.925 61.407 62.300 0.055 0.000 0.928 6 V CB 1.487 33.325 31.823 0.026 0.000 0.986 6 V HN 0.889 nan 8.190 nan 0.000 0.462 7 A N 6.248 129.092 122.820 0.039 0.000 2.260 7 A HA 0.806 5.128 4.320 0.004 0.000 0.314 7 A C -0.649 176.947 177.584 0.019 0.000 1.257 7 A CA -0.408 51.648 52.037 0.032 0.000 0.871 7 A CB 0.265 19.282 19.000 0.029 0.000 1.166 7 A HN 0.786 nan 8.150 nan 0.000 0.522 8 L N 2.625 123.857 121.223 0.014 0.000 2.334 8 L HA 0.513 4.855 4.340 0.004 0.000 0.270 8 L C -2.054 174.820 176.870 0.007 0.000 1.018 8 L CA -1.942 52.903 54.840 0.007 0.000 0.811 8 L CB 1.809 43.869 42.059 0.001 0.000 1.271 8 L HN 0.483 nan 8.230 nan 0.000 0.443 9 P HA 0.187 nan 4.420 nan 0.000 0.226 9 P C -0.484 176.819 177.300 0.005 0.000 1.832 9 P CA -0.134 62.971 63.100 0.007 0.000 1.092 9 P CB 0.691 32.396 31.700 0.007 0.000 1.873 10 V N 3.910 123.826 119.914 0.003 0.000 3.051 10 V HA 0.275 4.398 4.120 0.004 0.000 0.306 10 V C -1.604 174.490 176.094 0.000 0.000 1.083 10 V CA -1.495 60.803 62.300 -0.003 0.000 1.104 10 V CB 0.328 32.146 31.823 -0.009 0.000 1.027 10 V HN 0.333 nan 8.190 nan 0.000 0.483 11 P HA 0.165 nan 4.420 nan 0.000 0.293 11 P C 0.833 178.129 177.300 -0.007 0.000 1.285 11 P CA -0.010 63.089 63.100 -0.003 0.000 0.775 11 P CB 0.180 31.879 31.700 -0.002 0.000 1.351 12 L N -1.514 119.702 121.223 -0.011 0.000 1.924 12 L HA -0.058 4.285 4.340 0.004 0.000 0.237 12 L C -1.293 175.573 176.870 -0.007 0.000 1.090 12 L CA 1.110 55.937 54.840 -0.021 0.000 0.829 12 L CB -2.990 39.060 42.059 -0.015 0.000 0.903 12 L HN 0.240 nan 8.230 nan 0.000 0.430 13 P HA 0.247 nan 4.420 nan 0.000 0.282 13 P C -0.846 176.476 177.300 0.037 0.000 1.249 13 P CA -0.284 62.836 63.100 0.033 0.000 0.806 13 P CB 0.837 32.572 31.700 0.057 0.000 0.984 14 R N 0.265 120.795 120.500 0.050 0.000 2.831 14 R HA 0.199 4.541 4.340 0.004 0.000 0.337 14 R C 0.643 176.990 176.300 0.079 0.000 1.200 14 R CA -0.265 55.855 56.100 0.033 0.000 1.088 14 R CB -0.088 30.233 30.300 0.036 0.000 1.397 14 R HN 0.407 nan 8.270 nan 0.000 0.581 15 T N 0.165 114.790 114.554 0.120 0.000 2.795 15 T HA 0.093 4.446 4.350 0.004 0.000 0.314 15 T C -0.339 174.496 174.700 0.224 0.000 1.069 15 T CA 0.196 62.436 62.100 0.232 0.000 1.071 15 T CB 0.274 69.261 68.868 0.198 0.000 0.988 15 T HN 0.070 nan 8.240 nan 0.000 0.543 16 F N 2.631 122.666 119.950 0.141 0.000 2.411 16 F HA 0.348 4.877 4.527 0.004 0.000 0.352 16 F C 0.411 176.386 175.800 0.292 0.000 1.123 16 F CA -1.226 56.902 58.000 0.213 0.000 1.044 16 F CB 1.152 40.356 39.000 0.340 0.000 1.135 16 F HN 0.461 nan 8.300 nan 0.000 0.461 17 D N 3.220 123.791 120.400 0.284 0.000 2.308 17 D HA 0.205 4.847 4.640 0.004 0.000 0.251 17 D C -0.810 175.598 176.300 0.179 0.000 1.127 17 D CA 0.403 54.535 54.000 0.220 0.000 0.876 17 D CB 0.588 41.436 40.800 0.079 0.000 1.176 17 D HN 0.291 nan 8.370 nan 0.000 0.446 18 Y N 0.232 120.596 120.300 0.107 0.000 2.545 18 Y HA 0.391 4.944 4.550 0.005 0.000 0.348 18 Y C -0.117 175.821 175.900 0.063 0.000 1.002 18 Y CA -1.040 57.115 58.100 0.092 0.000 1.039 18 Y CB 1.742 40.258 38.460 0.093 0.000 1.271 18 Y HN 0.214 nan 8.280 nan 0.000 0.467 19 L N 3.842 125.166 121.223 0.169 0.000 2.289 19 L HA 0.503 4.845 4.340 0.004 0.000 0.285 19 L C -1.168 175.770 176.870 0.113 0.000 1.049 19 L CA -0.593 54.311 54.840 0.106 0.000 0.804 19 L CB 0.513 42.606 42.059 0.057 0.000 1.195 19 L HN 0.560 nan 8.230 nan 0.000 0.428 20 L N 7.032 128.304 121.223 0.082 0.000 2.290 20 L HA 0.349 4.691 4.340 0.004 0.000 0.284 20 L C -1.762 175.136 176.870 0.046 0.000 1.078 20 L CA -1.701 53.176 54.840 0.062 0.000 0.815 20 L CB 0.751 42.837 42.059 0.045 0.000 1.162 20 L HN 0.535 nan 8.230 nan 0.000 0.435 21 P HA -0.044 nan 4.420 nan 0.000 0.282 21 P C -0.627 176.686 177.300 0.022 0.000 1.273 21 P CA -0.284 62.835 63.100 0.031 0.000 0.809 21 P CB 0.443 32.160 31.700 0.028 0.000 1.246 22 E N -0.779 119.431 120.200 0.017 0.000 2.249 22 E HA 0.466 4.819 4.350 0.004 0.000 0.280 22 E C 0.289 176.894 176.600 0.009 0.000 1.016 22 E CA 0.372 56.779 56.400 0.012 0.000 0.830 22 E CB -0.080 29.627 29.700 0.011 0.000 1.081 22 E HN 0.636 nan 8.360 nan 0.000 0.395 23 G N 4.044 112.848 108.800 0.006 0.000 2.289 23 G HA2 -0.268 3.694 3.960 0.004 0.000 0.280 23 G HA3 -0.268 3.694 3.960 0.004 0.000 0.280 23 G C -0.159 174.742 174.900 0.001 0.000 1.089 23 G CA 0.574 45.675 45.100 0.002 0.000 0.939 23 G HN 0.454 nan 8.290 nan 0.000 0.499 24 M N 0.871 120.472 119.600 0.001 0.000 2.284 24 M HA 0.337 4.819 4.480 0.004 0.000 0.229 24 M C -0.260 176.038 176.300 -0.004 0.000 0.984 24 M CA -0.295 55.003 55.300 -0.002 0.000 1.016 24 M CB 1.450 34.051 32.600 0.001 0.000 2.379 24 M HN 0.243 nan 8.290 nan 0.000 0.459 25 T N 2.818 117.366 114.554 -0.011 0.000 2.928 25 T HA 0.828 5.181 4.350 0.004 0.000 0.284 25 T C -0.994 173.691 174.700 -0.025 0.000 1.008 25 T CA -0.451 61.641 62.100 -0.014 0.000 1.057 25 T CB 0.941 69.800 68.868 -0.016 0.000 1.018 25 T HN 0.569 nan 8.240 nan 0.000 0.493 26 V N 1.817 121.714 119.914 -0.029 0.000 2.709 26 V HA 0.696 4.818 4.120 0.004 0.000 0.308 26 V C -0.753 175.303 176.094 -0.063 0.000 1.062 26 V CA -1.210 61.061 62.300 -0.048 0.000 0.901 26 V CB 1.608 33.406 31.823 -0.041 0.000 1.003 26 V HN 0.864 nan 8.190 nan 0.000 0.425 27 K N 3.070 123.413 120.400 -0.096 0.000 2.174 27 K HA 0.738 5.060 4.320 0.004 0.000 0.275 27 K C 0.274 176.763 176.600 -0.184 0.000 1.015 27 K CA -0.086 56.126 56.287 -0.125 0.000 0.933 27 K CB 1.763 34.180 32.500 -0.139 0.000 1.025 27 K HN 1.078 nan 8.250 nan 0.000 0.463 28 A N 1.920 124.619 122.820 -0.202 0.000 2.496 28 A HA 0.363 4.685 4.320 0.004 0.000 0.278 28 A C 1.045 178.233 177.584 -0.660 0.000 1.137 28 A CA 0.817 52.677 52.037 -0.295 0.000 0.805 28 A CB -1.074 17.808 19.000 -0.196 0.000 1.077 28 A HN 0.961 nan 8.150 nan 0.000 0.513 29 G N 1.038 109.450 108.800 -0.647 0.000 2.321 29 G HA2 -0.084 3.879 3.960 0.004 0.000 0.174 29 G HA3 -0.084 3.879 3.960 0.004 0.000 0.174 29 G C 0.046 174.631 174.900 -0.523 0.000 1.008 29 G CA -0.080 44.516 45.100 -0.840 0.000 0.739 29 G HN 0.933 nan 8.290 nan 0.000 0.502 30 C N 1.233 120.324 119.300 -0.349 0.000 2.364 30 C HA 0.797 5.260 4.460 0.004 0.000 0.356 30 C C 0.940 175.790 174.990 -0.233 0.000 1.201 30 C CA -0.890 57.961 59.018 -0.279 0.000 2.227 30 C CB 0.799 28.425 27.740 -0.190 0.000 2.387 30 C HN 0.513 nan 8.230 nan 0.000 0.546 31 R N 1.004 121.368 120.500 -0.227 0.000 2.459 31 R HA 0.667 5.009 4.340 0.004 0.000 0.281 31 R C -0.394 175.838 176.300 -0.114 0.000 1.050 31 R CA -0.265 55.730 56.100 -0.176 0.000 1.055 31 R CB 0.789 30.976 30.300 -0.189 0.000 1.045 31 R HN 0.712 nan 8.270 nan 0.000 0.495 32 V N -0.747 119.116 119.914 -0.086 0.000 3.114 32 V HA 0.649 4.772 4.120 0.004 0.000 0.308 32 V C -1.168 174.878 176.094 -0.080 0.000 1.168 32 V CA -1.284 60.967 62.300 -0.081 0.000 1.015 32 V CB 2.191 33.960 31.823 -0.090 0.000 1.050 32 V HN 0.660 nan 8.190 nan 0.000 0.433 33 R N 2.022 122.478 120.500 -0.072 0.000 2.294 33 R HA 0.849 5.192 4.340 0.004 0.000 0.319 33 R C -0.724 175.519 176.300 -0.096 0.000 0.984 33 R CA 0.092 56.154 56.100 -0.063 0.000 0.861 33 R CB 1.256 31.539 30.300 -0.029 0.000 1.104 33 R HN 1.786 nan 8.270 nan 0.000 0.451 34 V N 1.640 121.475 119.914 -0.133 0.000 3.114 34 V HA 0.810 4.932 4.120 0.004 0.000 0.308 34 V C -2.813 173.304 176.094 0.040 0.000 1.168 34 V CA -2.743 59.459 62.300 -0.163 0.000 1.015 34 V CB 2.443 33.790 31.823 -0.794 0.000 1.050 34 V HN 0.694 nan 8.190 nan 0.000 0.433 35 P HA 0.577 nan 4.420 nan 0.000 0.284 35 P C -1.513 176.019 177.300 0.387 0.000 1.253 35 P CA -0.010 63.245 63.100 0.258 0.000 0.800 35 P CB 0.657 32.485 31.700 0.213 0.000 0.961 36 F N 1.486 121.493 119.950 0.096 0.000 2.613 36 F HA 0.613 5.143 4.527 0.005 0.000 0.314 36 F C 1.162 176.991 175.800 0.048 0.000 1.075 36 F CA 0.639 58.684 58.000 0.075 0.000 0.945 36 F CB 1.541 40.540 39.000 -0.002 0.000 1.310 36 F HN 0.612 nan 8.300 nan 0.000 0.467 37 G N 3.477 111.651 108.800 -1.044 0.000 4.430 37 G HA2 -0.359 3.604 3.960 0.004 0.000 0.332 37 G HA3 -0.359 3.604 3.960 0.004 0.000 0.332 37 G C 0.760 175.485 174.900 -0.292 0.000 1.338 37 G CA 1.048 45.755 45.100 -0.656 0.000 1.024 37 G HN 0.813 nan 8.290 nan 0.000 0.750 38 K N -2.039 118.275 120.400 -0.143 0.000 3.130 38 K HA 0.160 4.482 4.320 0.004 0.000 0.201 38 K C 0.655 177.240 176.600 -0.024 0.000 1.981 38 K CA 0.446 56.689 56.287 -0.073 0.000 1.473 38 K CB 0.748 33.208 32.500 -0.068 0.000 2.283 38 K HN 0.355 nan 8.250 nan 0.000 0.609 39 Q N 1.522 121.313 119.800 -0.015 0.000 2.318 39 Q HA 0.272 4.614 4.340 0.004 0.000 0.371 39 Q C -1.299 174.715 176.000 0.023 0.000 0.896 39 Q CA -0.096 55.712 55.803 0.007 0.000 1.134 39 Q CB 1.645 30.385 28.738 0.003 0.000 1.329 39 Q HN 0.133 nan 8.270 nan 0.000 0.413 40 Q N 0.133 119.958 119.800 0.041 0.000 2.416 40 Q HA 0.434 4.777 4.340 0.004 0.000 0.281 40 Q C -1.040 175.015 176.000 0.093 0.000 1.067 40 Q CA -0.638 55.204 55.803 0.065 0.000 0.809 40 Q CB 2.646 31.432 28.738 0.080 0.000 1.418 40 Q HN 0.163 nan 8.270 nan 0.000 0.411 41 E N 0.917 121.162 120.200 0.075 0.000 2.320 41 E HA 0.755 5.108 4.350 0.004 0.000 0.264 41 E C -1.072 175.554 176.600 0.043 0.000 0.923 41 E CA -0.961 55.477 56.400 0.064 0.000 0.796 41 E CB 2.764 32.488 29.700 0.040 0.000 1.262 41 E HN 0.284 nan 8.360 nan 0.000 0.428 42 R N 1.126 121.630 120.500 0.006 0.000 2.604 42 R HA 0.264 4.606 4.340 0.004 0.000 0.261 42 R C -1.475 174.800 176.300 -0.041 0.000 1.080 42 R CA -0.638 55.444 56.100 -0.030 0.000 0.917 42 R CB 1.052 31.295 30.300 -0.096 0.000 1.252 42 R HN 0.433 nan 8.270 nan 0.000 0.456 43 I N 2.994 123.576 120.570 0.021 0.000 2.441 43 I HA 0.342 4.514 4.170 0.004 0.000 0.287 43 I C 0.994 177.225 176.117 0.189 0.000 1.049 43 I CA 0.265 61.606 61.300 0.068 0.000 1.381 43 I CB 0.605 38.659 38.000 0.091 0.000 1.409 43 I HN 0.779 nan 8.210 nan 0.000 0.523 44 G N 6.476 115.333 108.800 0.095 0.000 3.013 44 G HA2 0.829 4.791 3.960 0.004 0.000 0.278 44 G HA3 0.829 4.791 3.960 0.004 0.000 0.278 44 G C -0.958 174.019 174.900 0.128 0.000 1.353 44 G CA -0.612 44.587 45.100 0.165 0.000 1.043 44 G HN 0.447 nan 8.290 nan 0.000 0.523 45 I N 0.336 121.008 120.570 0.171 0.000 2.499 45 I HA 0.236 4.409 4.170 0.004 0.000 0.288 45 I C -0.392 175.799 176.117 0.125 0.000 1.048 45 I CA -0.932 60.424 61.300 0.094 0.000 1.062 45 I CB 2.393 40.494 38.000 0.169 0.000 1.238 45 I HN 0.069 nan 8.210 nan 0.000 0.426 46 V N 7.009 126.948 119.914 0.041 0.000 2.479 46 V HA 0.011 4.134 4.120 0.004 0.000 0.281 46 V C 1.032 177.226 176.094 0.166 0.000 1.031 46 V CA 0.084 62.422 62.300 0.065 0.000 1.038 46 V CB 1.180 32.991 31.823 -0.020 0.000 0.981 46 V HN 0.636 nan 8.190 nan 0.000 0.478 47 V N 3.615 123.689 119.914 0.265 0.000 2.500 47 V HA 0.083 4.206 4.120 0.004 0.000 0.243 47 V C 0.901 177.195 176.094 0.334 0.000 1.039 47 V CA 1.439 64.006 62.300 0.444 0.000 1.053 47 V CB 0.251 32.268 31.823 0.323 0.000 0.695 47 V HN 0.990 nan 8.190 nan 0.000 0.463 48 S N -1.715 114.098 115.700 0.190 0.000 2.672 48 S HA 0.722 5.194 4.470 0.004 0.000 0.271 48 S C -1.380 173.273 174.600 0.088 0.000 1.171 48 S CA -0.630 57.648 58.200 0.131 0.000 0.817 48 S CB 2.472 65.757 63.200 0.142 0.000 1.150 48 S HN -0.007 nan 8.310 nan 0.000 0.478 49 V N 1.964 121.917 119.914 0.064 0.000 2.610 49 V HA 0.729 4.852 4.120 0.004 0.000 0.298 49 V C -0.272 175.850 176.094 0.046 0.000 1.067 49 V CA -0.079 62.252 62.300 0.052 0.000 0.894 49 V CB 1.185 33.027 31.823 0.031 0.000 1.015 49 V HN 1.277 nan 8.190 nan 0.000 0.432 50 S N 1.747 117.476 115.700 0.049 0.000 2.745 50 S HA 0.543 5.016 4.470 0.004 0.000 0.306 50 S C 0.252 174.873 174.600 0.035 0.000 1.137 50 S CA -0.462 57.762 58.200 0.040 0.000 0.900 50 S CB 2.471 65.696 63.200 0.042 0.000 1.176 50 S HN 0.647 nan 8.310 nan 0.000 0.520 51 D N -0.194 120.223 120.400 0.028 0.000 2.360 51 D HA 0.307 4.949 4.640 0.004 0.000 0.210 51 D C 0.575 176.888 176.300 0.022 0.000 1.047 51 D CA 0.190 54.204 54.000 0.024 0.000 0.854 51 D CB 0.429 41.240 40.800 0.019 0.000 0.936 51 D HN 0.680 nan 8.370 nan 0.000 0.514 52 A N -0.363 122.471 122.820 0.024 0.000 2.282 52 A HA 0.677 5.000 4.320 0.004 0.000 0.324 52 A C -0.517 177.081 177.584 0.022 0.000 1.119 52 A CA -0.494 51.555 52.037 0.020 0.000 0.880 52 A CB 1.843 20.854 19.000 0.017 0.000 1.294 52 A HN 0.038 nan 8.150 nan 0.000 0.493 53 S N -1.568 114.141 115.700 0.015 0.000 2.560 53 S HA 0.206 4.679 4.470 0.004 0.000 0.283 53 S C 0.314 174.914 174.600 0.000 0.000 1.141 53 S CA 0.139 58.346 58.200 0.012 0.000 0.902 53 S CB 1.260 64.467 63.200 0.013 0.000 1.104 53 S HN 0.860 nan 8.310 nan 0.000 0.454 54 E N 2.836 123.033 120.200 -0.006 0.000 2.219 54 E HA -0.084 4.268 4.350 0.004 0.000 0.198 54 E C 0.037 176.625 176.600 -0.020 0.000 0.998 54 E CA 1.037 57.428 56.400 -0.015 0.000 0.818 54 E CB 0.093 29.778 29.700 -0.025 0.000 0.741 54 E HN 0.637 nan 8.360 nan 0.000 0.477 55 L N 0.771 121.981 121.223 -0.023 0.000 2.352 55 L HA 0.396 4.738 4.340 0.004 0.000 0.269 55 L C -2.204 174.655 176.870 -0.019 0.000 1.034 55 L CA -2.544 52.280 54.840 -0.026 0.000 0.806 55 L CB 1.193 43.229 42.059 -0.038 0.000 1.244 55 L HN -0.134 nan 8.230 nan 0.000 0.447 56 P HA 0.045 nan 4.420 nan 0.000 0.263 56 P C 0.693 177.985 177.300 -0.014 0.000 1.195 56 P CA 0.033 63.125 63.100 -0.014 0.000 0.762 56 P CB 0.423 32.115 31.700 -0.014 0.000 0.799 57 L N 2.750 123.968 121.223 -0.007 0.000 2.450 57 L HA -0.186 4.157 4.340 0.004 0.000 0.225 57 L C 1.564 178.430 176.870 -0.006 0.000 1.145 57 L CA 1.414 56.252 54.840 -0.004 0.000 0.801 57 L CB -1.008 41.053 42.059 0.003 0.000 0.924 57 L HN 0.558 nan 8.230 nan 0.000 0.447 58 N N -0.867 117.828 118.700 -0.009 0.000 2.270 58 N HA -0.040 4.703 4.740 0.004 0.000 0.198 58 N C 0.812 176.312 175.510 -0.016 0.000 1.117 58 N CA -0.075 52.970 53.050 -0.009 0.000 0.845 58 N CB 0.294 38.777 38.487 -0.007 0.000 0.980 58 N HN 0.407 nan 8.380 nan 0.000 0.486 59 E N 0.667 120.853 120.200 -0.024 0.000 2.660 59 E HA 0.238 4.591 4.350 0.004 0.000 0.216 59 E C -0.564 176.003 176.600 -0.055 0.000 0.986 59 E CA -0.189 56.191 56.400 -0.034 0.000 1.037 59 E CB 0.746 30.425 29.700 -0.034 0.000 1.041 59 E HN 0.364 nan 8.360 nan 0.000 0.480 60 L N 2.092 123.282 121.223 -0.056 0.000 2.265 60 L HA 0.376 4.719 4.340 0.004 0.000 0.289 60 L C 0.221 177.039 176.870 -0.087 0.000 1.033 60 L CA -0.705 54.075 54.840 -0.099 0.000 0.814 60 L CB 0.994 43.011 42.059 -0.070 0.000 1.203 60 L HN -0.161 nan 8.230 nan 0.000 0.423 61 K N 1.935 122.250 120.400 -0.143 0.000 2.336 61 K HA 0.377 4.700 4.320 0.004 0.000 0.262 61 K C 0.140 176.781 176.600 0.067 0.000 0.992 61 K CA -0.265 56.000 56.287 -0.037 0.000 0.927 61 K CB 0.677 33.169 32.500 -0.013 0.000 0.956 61 K HN 0.697 nan 8.250 nan 0.000 0.495 62 A N 1.805 124.699 122.820 0.123 0.000 2.301 62 A HA 0.308 4.630 4.320 0.004 0.000 0.312 62 A C -0.190 177.517 177.584 0.205 0.000 1.182 62 A CA -0.790 51.340 52.037 0.154 0.000 0.826 62 A CB 0.657 19.709 19.000 0.088 0.000 1.134 62 A HN 0.450 nan 8.150 nan 0.000 0.501 63 V N 3.192 123.222 119.914 0.194 0.000 2.814 63 V HA -0.056 4.066 4.120 0.004 0.000 0.307 63 V C 1.586 177.719 176.094 0.066 0.000 1.089 63 V CA 0.404 62.769 62.300 0.108 0.000 1.212 63 V CB 0.813 32.667 31.823 0.052 0.000 0.912 63 V HN 0.728 nan 8.190 nan 0.000 0.497 64 V N 2.426 122.362 119.914 0.037 0.000 2.379 64 V HA 0.078 4.200 4.120 0.004 0.000 0.243 64 V C 0.657 176.758 176.094 0.011 0.000 1.035 64 V CA 1.555 63.872 62.300 0.028 0.000 1.035 64 V CB -0.089 31.748 31.823 0.023 0.000 0.673 64 V HN 1.001 nan 8.190 nan 0.000 0.457 65 E N -1.836 118.360 120.200 -0.005 0.000 2.388 65 E HA 0.354 4.706 4.350 0.004 0.000 0.280 65 E C -1.476 175.107 176.600 -0.028 0.000 1.019 65 E CA -0.354 56.038 56.400 -0.013 0.000 0.806 65 E CB 2.138 31.831 29.700 -0.012 0.000 1.246 65 E HN -0.123 nan 8.360 nan 0.000 0.443 66 V N 5.890 125.785 119.914 -0.031 0.000 2.304 66 V HA 0.322 4.444 4.120 0.004 0.000 0.269 66 V C 0.140 176.203 176.094 -0.051 0.000 1.036 66 V CA -0.247 62.026 62.300 -0.046 0.000 0.840 66 V CB 0.184 31.980 31.823 -0.045 0.000 1.036 66 V HN 0.771 nan 8.190 nan 0.000 0.466 67 L N 5.624 126.811 121.223 -0.060 0.000 2.713 67 L HA 0.402 4.744 4.340 0.004 0.000 0.245 67 L C 0.493 177.320 176.870 -0.073 0.000 1.169 67 L CA 0.441 55.245 54.840 -0.060 0.000 0.962 67 L CB -0.779 41.244 42.059 -0.059 0.000 1.161 67 L HN 0.684 nan 8.230 nan 0.000 0.427 72 V N 2.007 121.761 119.914 -0.266 0.000 3.186 72 V HA 0.082 4.204 4.120 0.004 0.000 0.270 72 V C 0.012 176.169 176.094 0.104 0.000 1.149 72 V CA 1.229 63.422 62.300 -0.178 0.000 1.160 72 V CB -0.789 30.837 31.823 -0.328 0.000 0.758 72 V HN 0.445 nan 8.190 nan 0.000 0.516 73 F N 0.172 120.146 119.950 0.040 0.000 2.469 73 F HA 0.407 4.932 4.527 -0.003 0.000 0.332 73 F C 0.924 176.793 175.800 0.114 0.000 1.103 73 F CA -1.246 56.826 58.000 0.119 0.000 0.979 73 F CB 1.521 40.692 39.000 0.285 0.000 1.137 73 F HN -0.212 nan 8.300 nan 0.000 0.463 74 T N 0.740 115.482 114.554 0.313 0.000 2.903 74 T HA -0.099 4.253 4.350 0.004 0.000 0.314 74 T C 1.004 175.872 174.700 0.281 0.000 1.078 74 T CA 0.136 62.370 62.100 0.223 0.000 1.114 74 T CB 0.474 69.436 68.868 0.156 0.000 0.987 74 T HN 0.573 nan 8.240 nan 0.000 0.548 75 H N 1.402 120.548 119.070 0.127 0.000 2.456 75 H HA -0.084 4.474 4.556 0.003 0.000 0.296 75 H C 2.245 177.677 175.328 0.174 0.000 1.079 75 H CA 2.082 58.211 56.048 0.134 0.000 1.322 75 H CB 0.003 29.805 29.762 0.066 0.000 1.388 75 H HN 0.584 nan 8.280 nan 0.000 0.538 76 S N -1.485 114.317 115.700 0.171 0.000 2.341 76 S HA -0.085 4.388 4.470 0.004 0.000 0.216 76 S C 2.324 176.967 174.600 0.072 0.000 1.034 76 S CA 0.836 59.086 58.200 0.082 0.000 0.964 76 S CB -0.820 62.418 63.200 0.063 0.000 0.882 76 S HN 0.160 nan 8.310 nan 0.000 0.469 77 V N 1.706 121.676 119.914 0.093 0.000 2.278 77 V HA -0.217 3.905 4.120 0.004 0.000 0.251 77 V C 2.260 178.387 176.094 0.055 0.000 1.062 77 V CA 2.304 64.634 62.300 0.050 0.000 1.038 77 V CB -1.101 30.749 31.823 0.044 0.000 0.646 77 V HN 0.718 nan 8.190 nan 0.000 0.447 78 W N 1.224 122.524 121.300 0.001 0.000 2.329 78 W HA -0.256 4.404 4.660 0.000 0.000 0.324 78 W C 2.729 179.246 176.519 -0.004 0.000 1.222 78 W CA 2.262 59.628 57.345 0.035 0.000 1.270 78 W CB -0.589 28.938 29.460 0.112 0.000 1.167 78 W HN 0.146 nan 8.180 nan 0.000 0.467 79 R N 0.522 121.073 120.500 0.084 0.000 2.154 79 R HA -0.237 4.105 4.340 0.004 0.000 0.248 79 R C 2.411 178.662 176.300 -0.081 0.000 1.155 79 R CA 1.747 57.823 56.100 -0.041 0.000 0.979 79 R CB -0.735 29.548 30.300 -0.027 0.000 0.869 79 R HN 0.236 nan 8.270 nan 0.000 0.452 80 L N 1.020 122.210 121.223 -0.056 0.000 1.993 80 L HA -0.150 4.193 4.340 0.004 0.000 0.206 80 L C 2.222 179.130 176.870 0.064 0.000 1.074 80 L CA 1.612 56.455 54.840 0.004 0.000 0.746 80 L CB -1.116 40.934 42.059 -0.015 0.000 0.896 80 L HN 0.321 nan 8.230 nan 0.000 0.435 81 L N -0.378 120.792 121.223 -0.089 0.000 2.021 81 L HA -0.332 4.011 4.340 0.004 0.000 0.215 81 L C 2.759 179.511 176.870 -0.198 0.000 1.074 81 L CA 1.504 56.250 54.840 -0.158 0.000 0.760 81 L CB -0.864 41.015 42.059 -0.300 0.000 0.889 81 L HN 0.351 nan 8.230 nan 0.000 0.433 82 L N -1.389 119.629 121.223 -0.342 0.000 2.012 82 L HA -0.267 4.075 4.340 0.004 0.000 0.210 82 L C 2.538 179.335 176.870 -0.122 0.000 1.073 82 L CA 1.910 56.564 54.840 -0.310 0.000 0.748 82 L CB -0.722 41.087 42.059 -0.417 0.000 0.891 82 L HN 0.455 nan 8.230 nan 0.000 0.431 83 W N 1.041 122.211 121.300 -0.217 0.000 2.332 83 W HA -0.283 4.380 4.660 0.006 0.000 0.321 83 W C 2.583 179.011 176.519 -0.152 0.000 1.219 83 W CA 2.042 59.284 57.345 -0.171 0.000 1.277 83 W CB -0.524 28.825 29.460 -0.185 0.000 1.161 83 W HN 0.126 nan 8.180 nan 0.000 0.476 84 A N 1.427 124.067 122.820 -0.300 0.000 1.870 84 A HA -0.261 4.061 4.320 0.004 0.000 0.219 84 A C 2.229 179.540 177.584 -0.455 0.000 1.224 84 A CA 3.545 55.160 52.037 -0.703 0.000 0.650 84 A CB -1.840 17.076 19.000 -0.140 0.000 0.836 84 A HN 0.754 nan 8.150 nan 0.000 0.454 85 A N -0.560 122.137 122.820 -0.204 0.000 1.917 85 A HA -0.276 4.046 4.320 0.004 0.000 0.219 85 A C 1.865 179.362 177.584 -0.145 0.000 1.182 85 A CA 2.591 54.582 52.037 -0.076 0.000 0.633 85 A CB -0.877 18.080 19.000 -0.072 0.000 0.819 85 A HN 0.672 nan 8.150 nan 0.000 0.448 86 D N -2.462 117.793 120.400 -0.242 0.000 2.091 86 D HA -0.179 4.463 4.640 0.004 0.000 0.199 86 D C 1.827 177.900 176.300 -0.377 0.000 0.980 86 D CA 1.355 55.191 54.000 -0.274 0.000 0.831 86 D CB -0.305 40.377 40.800 -0.196 0.000 0.987 86 D HN 0.415 nan 8.370 nan 0.000 0.460 87 Y N 0.011 119.904 120.300 -0.678 0.000 2.224 87 Y HA -0.140 4.412 4.550 0.004 0.000 0.289 87 Y C 1.038 176.769 175.900 -0.283 0.000 1.146 87 Y CA 1.529 59.230 58.100 -0.664 0.000 1.182 87 Y CB -0.399 37.287 38.460 -1.290 0.000 0.983 87 Y HN 0.215 nan 8.280 nan 0.000 0.524 88 Y N -0.602 119.495 120.300 -0.337 0.000 2.571 88 Y HA 0.145 4.698 4.550 0.004 0.000 0.275 88 Y C -0.191 175.584 175.900 -0.208 0.000 1.179 88 Y CA -0.300 57.670 58.100 -0.216 0.000 1.242 88 Y CB -0.467 37.980 38.460 -0.022 0.000 1.126 88 Y HN 0.155 nan 8.280 nan 0.000 0.524 89 H N 0.194 119.147 119.070 -0.196 0.000 2.499 89 H HA -0.205 4.354 4.556 0.004 0.000 0.321 89 H C -0.699 174.409 175.328 -0.367 0.000 1.026 89 H CA 0.517 56.425 56.048 -0.233 0.000 1.077 89 H CB -1.811 27.815 29.762 -0.226 0.000 1.612 89 H HN 0.426 nan 8.280 nan 0.000 0.374 90 H N 0.118 119.204 119.070 0.026 0.000 2.637 90 H HA 0.276 4.835 4.556 0.005 0.000 0.363 90 H C -2.251 173.079 175.328 0.003 0.000 1.131 90 H CA -2.266 53.797 56.048 0.025 0.000 1.183 90 H CB 1.863 31.640 29.762 0.025 0.000 1.637 90 H HN 0.141 nan 8.280 nan 0.000 0.531 91 P HA -0.055 nan 4.420 nan 0.000 0.261 91 P C 1.370 178.712 177.300 0.071 0.000 1.203 91 P CA -0.068 63.082 63.100 0.084 0.000 0.767 91 P CB 0.636 32.381 31.700 0.076 0.000 0.785 92 I N 4.027 124.625 120.570 0.047 0.000 2.185 92 I HA -0.217 3.956 4.170 0.004 0.000 0.246 92 I C 1.974 178.132 176.117 0.068 0.000 1.088 92 I CA 2.131 63.449 61.300 0.030 0.000 1.347 92 I CB -1.348 36.667 38.000 0.026 0.000 1.041 92 I HN 0.456 nan 8.210 nan 0.000 0.415 93 G N -0.131 108.715 108.800 0.077 0.000 2.402 93 G HA2 -0.301 3.661 3.960 0.004 0.000 0.216 93 G HA3 -0.301 3.661 3.960 0.004 0.000 0.216 93 G C 1.453 176.388 174.900 0.059 0.000 1.162 93 G CA 0.876 46.028 45.100 0.085 0.000 0.777 93 G HN 0.415 nan 8.290 nan 0.000 0.539 94 D N 0.556 120.961 120.400 0.009 0.000 2.106 94 D HA -0.138 4.504 4.640 0.004 0.000 0.191 94 D C 2.702 179.026 176.300 0.040 0.000 0.997 94 D CA 1.351 55.348 54.000 -0.006 0.000 0.834 94 D CB -0.482 40.367 40.800 0.082 0.000 0.956 94 D HN 0.168 nan 8.370 nan 0.000 0.448 95 V N 1.001 120.947 119.914 0.053 0.000 2.233 95 V HA -0.256 3.866 4.120 0.004 0.000 0.247 95 V C 2.913 179.017 176.094 0.017 0.000 1.050 95 V CA 1.668 63.978 62.300 0.017 0.000 1.010 95 V CB -0.725 31.076 31.823 -0.036 0.000 0.637 95 V HN 0.278 nan 8.190 nan 0.000 0.444 96 L N -1.385 119.863 121.223 0.042 0.000 2.013 96 L HA -0.223 4.119 4.340 0.004 0.000 0.212 96 L C 2.478 179.403 176.870 0.093 0.000 1.073 96 L CA 1.878 56.754 54.840 0.060 0.000 0.753 96 L CB -0.723 41.489 42.059 0.255 0.000 0.890 96 L HN 0.246 nan 8.230 nan 0.000 0.432 97 F N -0.819 119.116 119.950 -0.026 0.000 2.186 97 F HA -0.162 4.370 4.527 0.008 0.000 0.299 97 F C 2.712 178.469 175.800 -0.071 0.000 1.090 97 F CA 1.205 59.164 58.000 -0.067 0.000 1.307 97 F CB -0.409 38.474 39.000 -0.194 0.000 1.019 97 F HN 0.131 nan 8.300 nan 0.000 0.489 98 H N -1.255 117.912 119.070 0.162 0.000 2.482 98 H HA 0.218 4.776 4.556 0.003 0.000 0.286 98 H C 2.249 177.584 175.328 0.012 0.000 1.017 98 H CA 0.941 57.032 56.048 0.072 0.000 1.322 98 H CB -0.544 29.240 29.762 0.038 0.000 1.426 98 H HN 0.215 nan 8.280 nan 0.000 0.546 99 A N 0.946 123.814 122.820 0.080 0.000 2.066 99 A HA -0.058 4.264 4.320 0.004 0.000 0.218 99 A C 2.390 179.940 177.584 -0.056 0.000 1.157 99 A CA 0.605 52.624 52.037 -0.030 0.000 0.670 99 A CB -0.454 18.465 19.000 -0.135 0.000 0.804 99 A HN 0.250 nan 8.150 nan 0.000 0.453 100 L N 0.620 121.828 121.223 -0.025 0.000 1.994 100 L HA -0.010 4.332 4.340 0.004 0.000 0.208 100 L C -0.743 176.155 176.870 0.047 0.000 1.071 100 L CA 2.282 57.145 54.840 0.039 0.000 0.745 100 L CB -1.404 40.705 42.059 0.084 0.000 0.892 100 L HN 0.127 nan 8.230 nan 0.000 0.431 101 P HA -0.193 nan 4.420 nan 0.000 0.217 101 P C 1.743 179.065 177.300 0.037 0.000 1.151 101 P CA 1.578 64.708 63.100 0.050 0.000 0.849 101 P CB -0.006 31.735 31.700 0.069 0.000 0.787 102 I N -2.054 118.533 120.570 0.029 0.000 2.277 102 I HA -0.086 4.087 4.170 0.004 0.000 0.243 102 I C 1.577 177.703 176.117 0.015 0.000 1.094 102 I CA 0.523 61.833 61.300 0.017 0.000 1.393 102 I CB -1.071 36.933 38.000 0.007 0.000 1.078 102 I HN -0.154 nan 8.210 nan 0.000 0.417 103 L N 0.000 121.228 121.223 0.008 0.000 2.949 103 L HA 0.000 4.342 4.340 0.004 0.000 0.249 103 L CA 0.000 54.850 54.840 0.017 0.000 0.813 103 L CB 0.000 42.070 42.059 0.018 0.000 0.961 103 L HN 0.000 nan 8.230 nan 0.000 0.502