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 3e9g_1_A DATA FIRST_RESID 7 DATA SEQUENCE EFALGGRCLA FHGPLMYEAK ILKIWDPSSK MYTSIPXXXX XXXXXXXXXX DATA SEQUENCE KPQKLGEDES IPEEIINGKC FFIHYQGWKS SWDEWVGYDR IRAYNEENIA DATA SEQUENCE MKKRLANEAK EAKKSLLEHH H 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 7 E HA 0.000 nan 4.350 nan 0.000 0.291 7 E C 0.000 176.206 176.600 -0.656 0.000 1.382 7 E CA 0.000 56.147 56.400 -0.421 0.000 0.976 7 E CB 0.000 29.666 29.700 -0.057 0.000 0.812 8 F N 0.500 120.513 119.950 0.104 0.000 2.518 8 F HA 0.808 5.335 4.527 -0.000 0.000 0.323 8 F C -0.100 175.787 175.800 0.145 0.000 1.129 8 F CA -0.533 57.509 58.000 0.069 0.000 0.920 8 F CB 2.386 41.349 39.000 -0.062 0.000 1.160 8 F HN 0.684 nan 8.300 nan 0.000 0.440 9 A N 3.333 126.299 122.820 0.243 0.000 2.380 9 A HA 0.781 5.101 4.320 0.000 0.000 0.315 9 A C -0.751 176.934 177.584 0.168 0.000 1.101 9 A CA -0.882 51.268 52.037 0.188 0.000 0.771 9 A CB 1.114 20.178 19.000 0.107 0.000 1.287 9 A HN 0.814 nan 8.150 nan 0.000 0.436 10 L N 1.514 122.828 121.223 0.153 0.000 2.578 10 L HA 0.234 4.574 4.340 0.000 0.000 0.279 10 L C 1.634 178.551 176.870 0.078 0.000 1.227 10 L CA 1.670 56.584 54.840 0.123 0.000 0.900 10 L CB 0.096 42.221 42.059 0.110 0.000 1.144 10 L HN 1.372 nan 8.230 nan 0.000 0.496 11 G N 2.314 111.149 108.800 0.058 0.000 2.245 11 G HA2 -0.249 3.711 3.960 0.000 0.000 0.264 11 G HA3 -0.249 3.711 3.960 0.000 0.000 0.264 11 G C 0.622 175.525 174.900 0.005 0.000 0.985 11 G CA 0.074 45.187 45.100 0.023 0.000 0.625 11 G HN 1.011 nan 8.290 nan 0.000 0.536 12 G N -0.389 108.426 108.800 0.025 0.000 2.569 12 G HA2 0.530 4.490 3.960 0.000 0.000 0.249 12 G HA3 0.530 4.490 3.960 0.000 0.000 0.249 12 G C 0.348 175.228 174.900 -0.034 0.000 1.216 12 G CA -0.279 44.821 45.100 0.000 0.000 0.845 12 G HN 0.550 nan 8.290 nan 0.000 0.568 13 R N -1.185 119.254 120.500 -0.101 0.000 2.637 13 R HA 0.542 4.882 4.340 0.000 0.000 0.269 13 R C 0.123 176.401 176.300 -0.036 0.000 1.089 13 R CA 0.111 56.106 56.100 -0.175 0.000 1.177 13 R CB 0.776 30.785 30.300 -0.486 0.000 1.091 13 R HN 0.812 nan 8.270 nan 0.000 0.540 14 C N -0.995 118.307 119.300 0.004 0.000 3.275 14 C HA 0.578 5.038 4.460 0.000 0.000 0.340 14 C C -1.432 173.632 174.990 0.123 0.000 1.366 14 C CA -1.206 57.899 59.018 0.145 0.000 1.227 14 C CB 0.311 28.130 27.740 0.131 0.000 1.512 14 C HN 0.669 nan 8.230 nan 0.000 0.461 15 L N 1.683 122.980 121.223 0.123 0.000 2.346 15 L HA 0.854 5.194 4.340 0.000 0.000 0.274 15 L C 0.237 177.100 176.870 -0.012 0.000 1.007 15 L CA -0.356 54.502 54.840 0.031 0.000 0.818 15 L CB 1.815 43.859 42.059 -0.024 0.000 1.284 15 L HN 1.177 nan 8.230 nan 0.000 0.424 16 A N 2.232 125.043 122.820 -0.015 0.000 2.486 16 A HA 0.739 5.059 4.320 0.000 0.000 0.300 16 A C -1.259 176.413 177.584 0.146 0.000 1.048 16 A CA -0.457 51.625 52.037 0.076 0.000 0.696 16 A CB 0.944 19.985 19.000 0.067 0.000 1.278 16 A HN 0.452 nan 8.150 nan 0.000 0.405 17 F N 2.326 122.379 119.950 0.172 0.000 2.456 17 F HA 0.308 4.835 4.527 0.000 0.000 0.358 17 F C 1.025 176.991 175.800 0.276 0.000 1.095 17 F CA 0.993 59.106 58.000 0.187 0.000 1.216 17 F CB 0.743 39.806 39.000 0.104 0.000 1.125 17 F HN 0.614 nan 8.300 nan 0.000 0.549 18 H N 3.036 122.354 119.070 0.414 0.000 2.953 18 H HA 0.420 4.976 4.556 0.000 0.000 0.290 18 H C 0.287 175.775 175.328 0.267 0.000 1.113 18 H CA 0.413 56.604 56.048 0.238 0.000 1.454 18 H CB 0.583 30.279 29.762 -0.110 0.000 1.525 18 H HN 0.813 nan 8.280 nan 0.000 0.505 19 G N 5.726 114.591 108.800 0.108 0.000 2.512 19 G HA2 -0.245 3.715 3.960 0.000 0.000 0.240 19 G HA3 -0.245 3.715 3.960 0.000 0.000 0.240 19 G C -1.697 173.335 174.900 0.221 0.000 1.246 19 G CA -0.069 45.114 45.100 0.138 0.000 0.919 19 G HN 0.488 nan 8.290 nan 0.000 0.577 20 P HA 0.248 nan 4.420 nan 0.000 0.245 20 P C 0.669 178.154 177.300 0.308 0.000 1.206 20 P CA 0.707 63.929 63.100 0.204 0.000 0.781 20 P CB 0.132 31.899 31.700 0.112 0.000 0.994 21 L N -0.709 120.672 121.223 0.264 0.000 2.303 21 L HA 0.513 4.853 4.340 0.000 0.000 0.266 21 L C 0.503 177.209 176.870 -0.273 0.000 1.011 21 L CA -1.311 53.523 54.840 -0.009 0.000 0.818 21 L CB 1.622 43.581 42.059 -0.167 0.000 1.326 21 L HN -0.256 nan 8.230 nan 0.000 0.435 22 M N 0.727 119.926 119.600 -0.669 0.000 2.423 22 M HA 0.477 4.957 4.480 0.000 0.000 0.335 22 M C -1.572 174.243 176.300 -0.809 0.000 1.177 22 M CA -0.253 54.605 55.300 -0.736 0.000 1.038 22 M CB 1.477 33.611 32.600 -0.777 0.000 1.641 22 M HN 0.276 nan 8.290 nan 0.000 0.455 23 Y N -0.577 119.634 120.300 -0.149 0.000 2.553 23 Y HA 0.353 4.904 4.550 0.001 0.000 0.347 23 Y C -0.326 175.511 175.900 -0.105 0.000 1.019 23 Y CA -1.074 56.950 58.100 -0.127 0.000 1.032 23 Y CB 1.405 39.714 38.460 -0.252 0.000 1.284 23 Y HN 0.545 nan 8.280 nan 0.000 0.466 24 E N 1.372 121.601 120.200 0.048 0.000 2.338 24 E HA 0.649 4.999 4.350 0.000 0.000 0.272 24 E C -0.970 175.551 176.600 -0.132 0.000 1.029 24 E CA -0.160 56.237 56.400 -0.006 0.000 0.872 24 E CB 0.756 30.463 29.700 0.011 0.000 1.015 24 E HN 0.731 nan 8.360 nan 0.000 0.417 25 A N 4.265 126.974 122.820 -0.185 0.000 2.564 25 A HA 0.554 4.874 4.320 0.000 0.000 0.288 25 A C -1.325 176.128 177.584 -0.218 0.000 1.164 25 A CA -0.769 51.073 52.037 -0.324 0.000 0.712 25 A CB 1.721 20.369 19.000 -0.587 0.000 1.303 25 A HN 0.553 nan 8.150 nan 0.000 0.418 26 K N 0.911 121.192 120.400 -0.198 0.000 2.345 26 K HA 0.636 4.957 4.320 0.000 0.000 0.255 26 K C -1.451 175.084 176.600 -0.109 0.000 0.934 26 K CA -0.513 55.709 56.287 -0.108 0.000 0.801 26 K CB 1.077 33.554 32.500 -0.039 0.000 1.137 26 K HN 0.622 nan 8.250 nan 0.000 0.424 27 I N 6.605 127.145 120.570 -0.049 0.000 2.379 27 I HA 0.030 4.201 4.170 0.000 0.000 0.290 27 I C 0.884 177.020 176.117 0.031 0.000 1.063 27 I CA -0.087 61.214 61.300 0.002 0.000 1.351 27 I CB 0.716 38.781 38.000 0.108 0.000 1.410 27 I HN 0.616 nan 8.210 nan 0.000 0.505 28 L N 5.892 127.128 121.223 0.020 0.000 2.515 28 L HA 0.271 4.611 4.340 0.000 0.000 0.223 28 L C 0.387 177.301 176.870 0.073 0.000 1.079 28 L CA 0.428 55.301 54.840 0.055 0.000 0.857 28 L CB -0.117 41.995 42.059 0.089 0.000 1.050 28 L HN 0.522 nan 8.230 nan 0.000 0.476 29 K N 0.548 120.981 120.400 0.055 0.000 2.527 29 K HA 0.596 4.917 4.320 0.000 0.000 0.260 29 K C -1.262 175.449 176.600 0.185 0.000 0.937 29 K CA -0.489 55.850 56.287 0.086 0.000 0.826 29 K CB 3.166 35.550 32.500 -0.194 0.000 1.359 29 K HN -0.123 nan 8.250 nan 0.000 0.434 30 I N 2.052 122.796 120.570 0.290 0.000 2.439 30 I HA 0.263 4.433 4.170 0.000 0.000 0.283 30 I C -0.821 175.480 176.117 0.306 0.000 1.023 30 I CA -0.706 60.706 61.300 0.187 0.000 1.100 30 I CB 1.114 39.190 38.000 0.126 0.000 1.238 30 I HN 0.542 nan 8.210 nan 0.000 0.445 31 W N 7.326 128.667 121.300 0.069 0.000 2.315 31 W HA 0.288 4.948 4.660 -0.000 0.000 0.316 31 W C -1.069 175.401 176.519 -0.081 0.000 1.211 31 W CA -0.058 57.314 57.345 0.045 0.000 1.201 31 W CB 1.431 30.838 29.460 -0.088 0.000 1.184 31 W HN 0.463 nan 8.180 nan 0.000 0.544 32 D N 7.343 127.313 120.400 -0.715 0.000 2.381 32 D HA 0.232 4.872 4.640 0.000 0.000 0.235 32 D C -1.781 173.857 176.300 -1.102 0.000 1.068 32 D CA -2.218 51.385 54.000 -0.661 0.000 0.832 32 D CB 2.329 42.888 40.800 -0.401 0.000 1.101 32 D HN 0.052 nan 8.370 nan 0.000 0.515 33 P HA -0.075 nan 4.420 nan 0.000 0.218 33 P C 1.234 178.352 177.300 -0.303 0.000 1.149 33 P CA 0.771 63.639 63.100 -0.388 0.000 0.817 33 P CB 0.456 32.132 31.700 -0.041 0.000 0.785 34 S N 0.060 115.604 115.700 -0.260 0.000 2.338 34 S HA -0.118 4.352 4.470 0.000 0.000 0.218 34 S C 1.995 176.473 174.600 -0.203 0.000 1.032 34 S CA 1.909 60.004 58.200 -0.175 0.000 0.999 34 S CB -1.131 61.993 63.200 -0.128 0.000 0.905 34 S HN 0.319 nan 8.310 nan 0.000 0.439 35 S N 0.635 116.171 115.700 -0.273 0.000 2.562 35 S HA 0.189 4.659 4.470 0.000 0.000 0.221 35 S C 0.462 174.874 174.600 -0.314 0.000 0.975 35 S CA 0.079 58.133 58.200 -0.242 0.000 0.918 35 S CB -0.472 62.598 63.200 -0.216 0.000 0.772 35 S HN 0.423 nan 8.310 nan 0.000 0.531 36 K N 0.361 120.438 120.400 -0.537 0.000 3.077 36 K HA -0.158 4.162 4.320 0.000 0.000 0.264 36 K C -0.681 175.589 176.600 -0.549 0.000 1.008 36 K CA 0.911 56.781 56.287 -0.695 0.000 0.740 36 K CB -1.741 30.701 32.500 -0.097 0.000 1.273 36 K HN 0.565 nan 8.250 nan 0.000 0.477 37 M N 0.337 119.552 119.600 -0.642 0.000 2.518 37 M HA 0.449 4.929 4.480 0.000 0.000 0.300 37 M C -0.456 175.748 176.300 -0.160 0.000 1.175 37 M CA -1.151 53.981 55.300 -0.281 0.000 0.890 37 M CB 1.928 34.388 32.600 -0.233 0.000 1.710 37 M HN 0.125 nan 8.290 nan 0.000 0.453 38 Y N -0.966 119.411 120.300 0.130 0.000 2.562 38 Y HA 0.917 5.467 4.550 0.000 0.000 0.343 38 Y C -0.368 175.621 175.900 0.147 0.000 1.025 38 Y CA -1.193 57.042 58.100 0.226 0.000 1.082 38 Y CB 0.650 39.434 38.460 0.539 0.000 1.264 38 Y HN 0.686 nan 8.280 nan 0.000 0.478 39 T N -0.339 114.423 114.554 0.347 0.000 2.929 39 T HA 0.813 5.163 4.350 0.000 0.000 0.284 39 T C -0.435 174.468 174.700 0.338 0.000 1.014 39 T CA -0.748 61.488 62.100 0.227 0.000 1.051 39 T CB 1.460 70.412 68.868 0.140 0.000 1.028 39 T HN 0.712 nan 8.240 nan 0.000 0.485 40 S N 0.645 116.486 115.700 0.235 0.000 2.595 40 S HA 0.696 5.166 4.470 0.000 0.000 0.281 40 S C -0.427 174.245 174.600 0.120 0.000 1.117 40 S CA -1.066 57.257 58.200 0.205 0.000 0.873 40 S CB 1.043 64.393 63.200 0.250 0.000 1.108 40 S HN 0.919 nan 8.310 nan 0.000 0.477 41 I N 0.041 120.666 120.570 0.093 0.000 2.460 41 I HA 0.674 4.845 4.170 0.000 0.000 0.298 41 I C -2.515 173.630 176.117 0.047 0.000 0.989 41 I CA -2.097 59.240 61.300 0.062 0.000 1.173 41 I CB 0.016 38.046 38.000 0.050 0.000 1.338 41 I HN 0.347 nan 8.210 nan 0.000 0.456 58 P HA -0.053 nan 4.420 nan 0.000 0.267 58 P C -1.047 176.141 177.300 -0.187 0.000 1.200 58 P CA 0.434 63.459 63.100 -0.126 0.000 0.772 58 P CB 0.569 32.205 31.700 -0.106 0.000 0.855 59 Q N -0.101 119.495 119.800 -0.340 0.000 2.391 59 Q HA 0.466 4.806 4.340 0.000 0.000 0.279 59 Q C -1.127 174.631 176.000 -0.402 0.000 1.028 59 Q CA -1.232 54.367 55.803 -0.340 0.000 0.836 59 Q CB 1.862 30.403 28.738 -0.328 0.000 1.414 59 Q HN 0.173 nan 8.270 nan 0.000 0.397 60 K N 1.141 121.437 120.400 -0.173 0.000 2.118 60 K HA 0.351 4.672 4.320 0.000 0.000 0.240 60 K C -0.130 176.517 176.600 0.078 0.000 1.035 60 K CA -0.653 55.621 56.287 -0.021 0.000 0.899 60 K CB 0.545 33.051 32.500 0.010 0.000 1.085 60 K HN 0.486 nan 8.250 nan 0.000 0.498 61 L N 1.835 123.189 121.223 0.218 0.000 2.462 61 L HA 0.034 4.374 4.340 0.000 0.000 0.272 61 L C 1.072 178.020 176.870 0.129 0.000 1.166 61 L CA -0.214 54.766 54.840 0.233 0.000 0.880 61 L CB 0.186 42.300 42.059 0.092 0.000 1.142 61 L HN 0.734 nan 8.230 nan 0.000 0.473 62 G N 1.666 110.552 108.800 0.143 0.000 2.651 62 G HA2 0.026 3.987 3.960 0.000 0.000 0.260 62 G HA3 0.026 3.987 3.960 0.000 0.000 0.260 62 G C 0.725 175.654 174.900 0.048 0.000 1.216 62 G CA -0.291 44.858 45.100 0.082 0.000 0.913 62 G HN 0.866 nan 8.290 nan 0.000 0.535 63 E N -0.674 119.545 120.200 0.033 0.000 2.113 63 E HA -0.226 4.124 4.350 0.000 0.000 0.210 63 E C 0.804 177.414 176.600 0.015 0.000 1.040 63 E CA 1.998 58.410 56.400 0.020 0.000 0.847 63 E CB 0.053 29.763 29.700 0.016 0.000 0.755 63 E HN 0.463 nan 8.360 nan 0.000 0.459 64 D N 0.066 120.476 120.400 0.017 0.000 2.388 64 D HA 0.103 4.744 4.640 0.000 0.000 0.221 64 D C -0.440 175.868 176.300 0.013 0.000 1.133 64 D CA 0.138 54.146 54.000 0.012 0.000 0.831 64 D CB 0.276 41.083 40.800 0.011 0.000 0.962 64 D HN 0.281 nan 8.370 nan 0.000 0.502 65 E N 0.495 120.705 120.200 0.016 0.000 2.250 65 E HA 0.514 4.864 4.350 0.000 0.000 0.269 65 E C -0.088 176.493 176.600 -0.031 0.000 1.018 65 E CA -0.493 55.914 56.400 0.012 0.000 0.873 65 E CB 1.664 31.392 29.700 0.047 0.000 1.134 65 E HN -0.008 nan 8.360 nan 0.000 0.403 66 S N 0.682 116.340 115.700 -0.070 0.000 2.597 66 S HA 0.505 4.975 4.470 0.000 0.000 0.274 66 S C -1.104 173.286 174.600 -0.351 0.000 1.132 66 S CA -0.904 57.181 58.200 -0.192 0.000 0.835 66 S CB 0.543 63.681 63.200 -0.103 0.000 1.092 66 S HN 0.386 nan 8.310 nan 0.000 0.457 67 I N 1.228 121.470 120.570 -0.546 0.000 2.498 67 I HA 0.452 4.622 4.170 0.000 0.000 0.290 67 I C -2.666 173.240 176.117 -0.351 0.000 1.032 67 I CA -2.546 58.346 61.300 -0.680 0.000 1.073 67 I CB 2.275 39.490 38.000 -1.309 0.000 1.251 67 I HN 0.425 nan 8.210 nan 0.000 0.426 68 P HA -0.026 nan 4.420 nan 0.000 0.260 68 P C 0.457 177.692 177.300 -0.109 0.000 1.172 68 P CA 0.086 63.130 63.100 -0.094 0.000 0.760 68 P CB 0.484 32.171 31.700 -0.022 0.000 0.773 69 E N 2.423 122.577 120.200 -0.078 0.000 2.331 69 E HA -0.198 4.152 4.350 0.000 0.000 0.199 69 E C 1.106 177.689 176.600 -0.028 0.000 1.008 69 E CA 1.244 57.611 56.400 -0.055 0.000 0.843 69 E CB 0.026 29.706 29.700 -0.034 0.000 0.761 69 E HN 0.545 nan 8.360 nan 0.000 0.507 70 E N 0.098 120.286 120.200 -0.019 0.000 2.204 70 E HA -0.100 4.250 4.350 0.000 0.000 0.194 70 E C 1.998 178.605 176.600 0.012 0.000 0.989 70 E CA 0.882 57.283 56.400 0.002 0.000 0.824 70 E CB -0.063 29.643 29.700 0.010 0.000 0.756 70 E HN 0.514 nan 8.360 nan 0.000 0.477 71 I N -3.484 117.082 120.570 -0.006 0.000 4.439 71 I HA 0.294 4.464 4.170 0.000 0.000 0.331 71 I C 1.570 177.680 176.117 -0.011 0.000 1.345 71 I CA -0.256 61.052 61.300 0.013 0.000 1.193 71 I CB 0.281 38.299 38.000 0.030 0.000 1.221 71 I HN -0.098 nan 8.210 nan 0.000 0.429 72 I N 2.265 122.791 120.570 -0.074 0.000 2.700 72 I HA -0.150 4.020 4.170 0.000 0.000 0.261 72 I C 1.388 177.620 176.117 0.191 0.000 1.219 72 I CA 1.253 62.493 61.300 -0.100 0.000 1.463 72 I CB -0.054 37.822 38.000 -0.206 0.000 1.092 72 I HN 0.352 nan 8.210 nan 0.000 0.452 73 N N 0.898 119.679 118.700 0.135 0.000 2.398 73 N HA 0.091 4.831 4.740 0.000 0.000 0.188 73 N C 0.524 176.126 175.510 0.153 0.000 1.122 73 N CA 0.444 53.582 53.050 0.148 0.000 0.866 73 N CB 0.446 38.985 38.487 0.087 0.000 0.970 73 N HN 0.367 nan 8.380 nan 0.000 0.462 74 G N -0.084 108.822 108.800 0.176 0.000 2.667 74 G HA2 0.301 4.262 3.960 0.000 0.000 0.310 74 G HA3 0.301 4.262 3.960 0.000 0.000 0.310 74 G C -0.581 174.444 174.900 0.209 0.000 1.259 74 G CA -0.544 44.665 45.100 0.180 0.000 1.019 74 G HN -0.049 nan 8.290 nan 0.000 0.496 75 K N -0.723 119.776 120.400 0.165 0.000 2.416 75 K HA 0.326 4.646 4.320 0.000 0.000 0.283 75 K C -0.698 175.833 176.600 -0.116 0.000 1.037 75 K CA -0.123 56.171 56.287 0.011 0.000 0.995 75 K CB -0.050 32.467 32.500 0.029 0.000 0.938 75 K HN 0.381 nan 8.250 nan 0.000 0.475 76 C N 3.927 123.164 119.300 -0.105 0.000 2.667 76 C HA 0.648 5.108 4.460 0.000 0.000 0.323 76 C C -1.211 173.631 174.990 -0.247 0.000 1.214 76 C CA -0.877 58.126 59.018 -0.025 0.000 1.721 76 C CB 0.512 28.317 27.740 0.110 0.000 2.275 76 C HN 0.732 nan 8.230 nan 0.000 0.491 77 F N 0.836 120.927 119.950 0.235 0.000 2.561 77 F HA 0.471 4.998 4.527 0.000 0.000 0.313 77 F C -0.484 175.262 175.800 -0.090 0.000 1.126 77 F CA -0.686 57.363 58.000 0.081 0.000 0.918 77 F CB 0.953 39.859 39.000 -0.156 0.000 1.199 77 F HN 0.461 nan 8.300 nan 0.000 0.444 78 F N 5.981 125.639 119.950 -0.487 0.000 2.390 78 F HA 0.644 5.171 4.527 0.000 0.000 0.361 78 F C -0.128 175.408 175.800 -0.439 0.000 1.124 78 F CA -1.179 56.276 58.000 -0.907 0.000 1.149 78 F CB 0.263 38.294 39.000 -1.615 0.000 1.160 78 F HN 0.376 nan 8.300 nan 0.000 0.501 79 I N 3.459 123.556 120.570 -0.788 0.000 2.693 79 I HA 0.455 4.626 4.170 0.000 0.000 0.303 79 I C -1.222 174.481 176.117 -0.690 0.000 1.025 79 I CA -0.807 60.129 61.300 -0.607 0.000 1.086 79 I CB 2.117 39.766 38.000 -0.584 0.000 1.268 79 I HN 0.534 nan 8.210 nan 0.000 0.440 80 H N 4.920 123.667 119.070 -0.539 0.000 2.511 80 H HA 0.377 4.933 4.556 0.000 0.000 0.328 80 H C -1.673 173.393 175.328 -0.437 0.000 1.044 80 H CA -0.568 55.244 56.048 -0.392 0.000 1.212 80 H CB 1.074 30.721 29.762 -0.192 0.000 1.428 80 H HN 0.663 nan 8.280 nan 0.000 0.483 81 Y N 3.140 122.923 120.300 -0.862 0.000 2.465 81 Y HA -0.045 4.505 4.550 0.000 0.000 0.331 81 Y C 1.242 176.549 175.900 -0.989 0.000 1.102 81 Y CA 0.111 57.591 58.100 -1.034 0.000 1.358 81 Y CB 0.482 37.887 38.460 -1.757 0.000 1.213 81 Y HN 0.543 nan 8.280 nan 0.000 0.525 82 Q N 2.399 121.928 119.800 -0.451 0.000 2.263 82 Q HA 0.182 4.522 4.340 0.000 0.000 0.289 82 Q C 1.097 177.053 176.000 -0.072 0.000 1.061 82 Q CA 1.060 56.756 55.803 -0.178 0.000 0.927 82 Q CB 0.123 28.806 28.738 -0.092 0.000 1.154 82 Q HN 1.078 nan 8.270 nan 0.000 0.378 83 G N 3.122 111.986 108.800 0.105 0.000 2.179 83 G HA2 -0.227 3.733 3.960 0.000 0.000 0.260 83 G HA3 -0.227 3.733 3.960 0.000 0.000 0.260 83 G C -0.824 174.305 174.900 0.382 0.000 0.977 83 G CA 0.140 45.375 45.100 0.225 0.000 0.641 83 G HN 0.559 nan 8.290 nan 0.000 0.533 84 W N 1.692 122.930 121.300 -0.103 0.000 2.578 84 W HA 0.678 5.338 4.660 -0.000 0.000 0.353 84 W C 0.787 177.382 176.519 0.127 0.000 1.088 84 W CA -1.789 55.507 57.345 -0.083 0.000 1.235 84 W CB 0.706 30.005 29.460 -0.270 0.000 1.362 84 W HN 0.293 nan 8.180 nan 0.000 0.592 85 K N -0.343 120.335 120.400 0.464 0.000 2.258 85 K HA 0.230 4.550 4.320 0.000 0.000 0.264 85 K C 1.050 177.917 176.600 0.446 0.000 1.007 85 K CA 0.176 56.697 56.287 0.390 0.000 0.941 85 K CB 0.809 33.459 32.500 0.249 0.000 0.966 85 K HN 0.421 nan 8.250 nan 0.000 0.480 86 S N 0.270 116.185 115.700 0.359 0.000 2.500 86 S HA -0.191 4.280 4.470 0.000 0.000 0.239 86 S C 1.847 176.584 174.600 0.228 0.000 0.989 86 S CA 1.101 59.506 58.200 0.341 0.000 0.951 86 S CB -0.554 62.758 63.200 0.188 0.000 0.759 86 S HN 0.766 nan 8.310 nan 0.000 0.523 87 S N -0.242 115.534 115.700 0.126 0.000 2.474 87 S HA -0.017 4.453 4.470 0.000 0.000 0.235 87 S C 1.167 175.733 174.600 -0.057 0.000 0.997 87 S CA 0.230 58.417 58.200 -0.023 0.000 0.949 87 S CB -0.924 62.174 63.200 -0.170 0.000 0.766 87 S HN 0.810 nan 8.310 nan 0.000 0.517 88 W N 1.740 123.129 121.300 0.148 0.000 3.139 88 W HA 0.336 4.996 4.660 0.000 0.000 0.260 88 W C -0.064 176.562 176.519 0.179 0.000 1.312 88 W CA -0.789 56.669 57.345 0.190 0.000 1.606 88 W CB -0.096 29.529 29.460 0.276 0.000 1.118 88 W HN 0.155 nan 8.180 nan 0.000 0.675 89 D N 1.952 122.501 120.400 0.249 0.000 2.506 89 D HA 0.080 4.720 4.640 0.000 0.000 0.234 89 D C 0.386 176.521 176.300 -0.275 0.000 1.143 89 D CA 0.944 54.854 54.000 -0.150 0.000 0.871 89 D CB 0.422 41.114 40.800 -0.180 0.000 1.190 89 D HN 0.347 nan 8.370 nan 0.000 0.459 90 E N -0.269 119.501 120.200 -0.717 0.000 2.429 90 E HA 0.417 4.767 4.350 0.000 0.000 0.280 90 E C -1.414 174.943 176.600 -0.404 0.000 1.068 90 E CA -1.127 55.096 56.400 -0.295 0.000 0.837 90 E CB 0.460 30.226 29.700 0.110 0.000 1.357 90 E HN 0.279 nan 8.360 nan 0.000 0.455 91 W N 1.472 122.827 121.300 0.091 0.000 2.315 91 W HA 0.508 5.168 4.660 -0.000 0.000 0.316 91 W C -0.260 176.273 176.519 0.023 0.000 1.211 91 W CA -0.277 57.117 57.345 0.081 0.000 1.201 91 W CB 1.764 31.245 29.460 0.035 0.000 1.184 91 W HN 0.499 nan 8.180 nan 0.000 0.544 92 V N 1.124 121.191 119.914 0.255 0.000 2.925 92 V HA 0.997 5.117 4.120 0.000 0.000 0.311 92 V C -0.083 176.125 176.094 0.190 0.000 1.104 92 V CA -0.955 61.449 62.300 0.173 0.000 0.954 92 V CB 1.180 33.058 31.823 0.091 0.000 1.022 92 V HN 0.682 nan 8.190 nan 0.000 0.427 93 G N 0.844 109.726 108.800 0.137 0.000 2.613 93 G HA2 0.449 4.409 3.960 0.000 0.000 0.303 93 G HA3 0.449 4.409 3.960 0.000 0.000 0.303 93 G C -0.255 174.698 174.900 0.089 0.000 1.312 93 G CA -0.715 44.454 45.100 0.115 0.000 1.036 93 G HN 0.836 nan 8.290 nan 0.000 0.513 94 Y N -1.007 119.395 120.300 0.170 0.000 2.716 94 Y HA -0.126 4.424 4.550 0.000 0.000 0.302 94 Y C 2.339 178.299 175.900 0.100 0.000 1.160 94 Y CA 0.990 59.163 58.100 0.121 0.000 1.362 94 Y CB 0.238 38.787 38.460 0.148 0.000 0.988 94 Y HN 0.643 nan 8.280 nan 0.000 0.546 95 D N 0.350 120.880 120.400 0.217 0.000 2.097 95 D HA -0.138 4.502 4.640 0.000 0.000 0.197 95 D C 1.811 178.185 176.300 0.123 0.000 0.984 95 D CA 1.599 55.681 54.000 0.136 0.000 0.826 95 D CB 0.147 41.009 40.800 0.103 0.000 0.973 95 D HN 0.186 nan 8.370 nan 0.000 0.460 96 R N -0.935 119.659 120.500 0.156 0.000 2.419 96 R HA 0.356 4.696 4.340 0.000 0.000 0.235 96 R C 0.207 176.671 176.300 0.274 0.000 0.899 96 R CA -0.329 55.918 56.100 0.244 0.000 1.048 96 R CB 1.106 31.537 30.300 0.219 0.000 1.182 96 R HN 0.190 nan 8.270 nan 0.000 0.544 97 I N 1.618 122.258 120.570 0.117 0.000 2.440 97 I HA 0.255 4.425 4.170 0.000 0.000 0.294 97 I C -0.545 175.639 176.117 0.111 0.000 0.995 97 I CA -0.483 60.802 61.300 -0.025 0.000 1.306 97 I CB 0.616 38.363 38.000 -0.422 0.000 1.407 97 I HN 0.003 nan 8.210 nan 0.000 0.501 98 R N 5.293 125.905 120.500 0.186 0.000 2.771 98 R HA 0.624 4.964 4.340 0.000 0.000 0.274 98 R C -0.978 175.574 176.300 0.420 0.000 0.987 98 R CA -1.030 55.270 56.100 0.333 0.000 0.908 98 R CB 1.717 32.126 30.300 0.182 0.000 1.213 98 R HN 0.674 nan 8.270 nan 0.000 0.468 99 A N 1.412 124.370 122.820 0.229 0.000 2.498 99 A HA -0.006 4.315 4.320 0.000 0.000 0.239 99 A C -0.763 176.810 177.584 -0.017 0.000 1.068 99 A CA 0.150 52.100 52.037 -0.145 0.000 0.766 99 A CB -0.062 18.755 19.000 -0.305 0.000 1.003 99 A HN 0.707 nan 8.150 nan 0.000 0.497 100 Y N 3.743 123.971 120.300 -0.119 0.000 2.640 100 Y HA 0.342 4.892 4.550 0.001 0.000 0.355 100 Y C 0.209 176.058 175.900 -0.086 0.000 1.088 100 Y CA 0.118 58.170 58.100 -0.080 0.000 1.443 100 Y CB -0.293 38.126 38.460 -0.069 0.000 1.224 100 Y HN 0.871 nan 8.280 nan 0.000 0.516 101 N N 1.186 119.678 118.700 -0.347 0.000 2.610 101 N HA 0.167 4.907 4.740 0.000 0.000 0.264 101 N C 0.306 175.642 175.510 -0.289 0.000 1.348 101 N CA -0.791 52.102 53.050 -0.262 0.000 0.819 101 N CB 0.740 39.144 38.487 -0.138 0.000 1.521 101 N HN 0.189 nan 8.380 nan 0.000 0.497 102 E N 0.151 120.232 120.200 -0.199 0.000 2.086 102 E HA -0.239 4.111 4.350 0.000 0.000 0.200 102 E C 0.933 177.453 176.600 -0.133 0.000 1.012 102 E CA 1.836 58.140 56.400 -0.159 0.000 0.812 102 E CB -0.094 29.545 29.700 -0.101 0.000 0.743 102 E HN 0.651 nan 8.360 nan 0.000 0.453 103 E N 0.111 120.247 120.200 -0.106 0.000 2.077 103 E HA -0.095 4.255 4.350 0.000 0.000 0.193 103 E C 1.741 178.292 176.600 -0.082 0.000 0.989 103 E CA 1.200 57.554 56.400 -0.076 0.000 0.800 103 E CB -0.282 29.387 29.700 -0.052 0.000 0.746 103 E HN 0.308 nan 8.360 nan 0.000 0.452 104 N N -0.091 118.545 118.700 -0.106 0.000 2.300 104 N HA -0.029 4.711 4.740 0.000 0.000 0.179 104 N C 1.876 177.291 175.510 -0.158 0.000 1.016 104 N CA 0.605 53.592 53.050 -0.105 0.000 0.876 104 N CB -0.025 38.408 38.487 -0.091 0.000 0.979 104 N HN 0.226 nan 8.380 nan 0.000 0.432 105 I N 1.118 121.558 120.570 -0.216 0.000 2.286 105 I HA -0.199 3.971 4.170 0.000 0.000 0.248 105 I C 2.303 178.331 176.117 -0.148 0.000 1.115 105 I CA 0.814 61.979 61.300 -0.225 0.000 1.392 105 I CB -0.255 37.571 38.000 -0.289 0.000 1.065 105 I HN 0.040 nan 8.210 nan 0.000 0.418 106 A N 0.431 123.180 122.820 -0.118 0.000 1.902 106 A HA -0.231 4.089 4.320 0.000 0.000 0.217 106 A C 2.417 179.959 177.584 -0.069 0.000 1.181 106 A CA 1.489 53.477 52.037 -0.082 0.000 0.623 106 A CB -0.570 18.392 19.000 -0.064 0.000 0.818 106 A HN 0.372 nan 8.150 nan 0.000 0.443 107 M N -0.599 118.961 119.600 -0.067 0.000 2.086 107 M HA -0.190 4.290 4.480 0.000 0.000 0.261 107 M C 2.268 178.524 176.300 -0.073 0.000 1.067 107 M CA 2.284 57.559 55.300 -0.041 0.000 1.116 107 M CB -0.255 32.339 32.600 -0.010 0.000 1.348 107 M HN 0.534 nan 8.290 nan 0.000 0.407 108 K N 0.412 120.730 120.400 -0.136 0.000 2.001 108 K HA -0.236 4.084 4.320 0.000 0.000 0.214 108 K C 1.820 178.338 176.600 -0.136 0.000 1.050 108 K CA 1.975 58.148 56.287 -0.190 0.000 0.934 108 K CB -0.107 32.259 32.500 -0.224 0.000 0.718 108 K HN 0.280 nan 8.250 nan 0.000 0.443 109 K N 0.094 120.430 120.400 -0.107 0.000 2.103 109 K HA -0.143 4.178 4.320 0.000 0.000 0.207 109 K C 2.407 178.973 176.600 -0.057 0.000 1.048 109 K CA 1.104 57.344 56.287 -0.078 0.000 0.930 109 K CB -0.121 32.340 32.500 -0.065 0.000 0.716 109 K HN 0.102 nan 8.250 nan 0.000 0.444 110 R N 1.252 121.723 120.500 -0.047 0.000 2.096 110 R HA -0.062 4.278 4.340 0.000 0.000 0.235 110 R C 2.160 178.449 176.300 -0.019 0.000 1.127 110 R CA 1.208 57.292 56.100 -0.027 0.000 0.968 110 R CB -0.441 29.849 30.300 -0.017 0.000 0.861 110 R HN 0.234 nan 8.270 nan 0.000 0.440 111 L N -0.106 121.105 121.223 -0.020 0.000 2.093 111 L HA -0.113 4.227 4.340 0.000 0.000 0.208 111 L C 2.685 179.543 176.870 -0.020 0.000 1.085 111 L CA 1.240 56.079 54.840 -0.002 0.000 0.755 111 L CB -0.607 41.464 42.059 0.019 0.000 0.904 111 L HN 0.156 nan 8.230 nan 0.000 0.435 112 A N 0.461 123.252 122.820 -0.048 0.000 1.883 112 A HA -0.223 4.097 4.320 0.000 0.000 0.217 112 A C 2.053 179.621 177.584 -0.027 0.000 1.186 112 A CA 2.002 54.010 52.037 -0.047 0.000 0.624 112 A CB -0.573 18.389 19.000 -0.065 0.000 0.822 112 A HN 0.452 nan 8.150 nan 0.000 0.444 113 N N -0.265 118.420 118.700 -0.024 0.000 2.331 113 N HA -0.093 4.648 4.740 0.000 0.000 0.180 113 N C 1.536 177.040 175.510 -0.010 0.000 1.019 113 N CA 1.008 54.048 53.050 -0.016 0.000 0.881 113 N CB -0.266 38.211 38.487 -0.016 0.000 0.972 113 N HN 0.488 nan 8.380 nan 0.000 0.435 114 E N 1.083 121.278 120.200 -0.008 0.000 2.072 114 E HA -0.016 4.334 4.350 0.000 0.000 0.191 114 E C 1.800 178.397 176.600 -0.004 0.000 0.985 114 E CA 0.561 56.959 56.400 -0.004 0.000 0.801 114 E CB -0.079 29.622 29.700 0.001 0.000 0.750 114 E HN 0.297 nan 8.360 nan 0.000 0.452 115 A N 1.319 124.137 122.820 -0.004 0.000 1.968 115 A HA -0.156 4.164 4.320 0.000 0.000 0.217 115 A C 2.110 179.690 177.584 -0.006 0.000 1.169 115 A CA 1.493 53.528 52.037 -0.003 0.000 0.638 115 A CB -0.292 18.709 19.000 0.001 0.000 0.812 115 A HN 0.103 nan 8.150 nan 0.000 0.446 116 K N -0.543 119.853 120.400 -0.006 0.000 2.097 116 K HA -0.200 4.120 4.320 0.000 0.000 0.206 116 K C 1.906 178.505 176.600 -0.002 0.000 1.049 116 K CA 1.707 57.991 56.287 -0.005 0.000 0.933 116 K CB -0.074 32.422 32.500 -0.006 0.000 0.717 116 K HN 0.337 nan 8.250 nan 0.000 0.442 117 E N -0.003 120.196 120.200 -0.002 0.000 2.107 117 E HA -0.016 4.334 4.350 0.000 0.000 0.191 117 E C 1.579 178.177 176.600 -0.004 0.000 0.982 117 E CA 1.107 57.507 56.400 -0.000 0.000 0.809 117 E CB -0.053 29.645 29.700 -0.002 0.000 0.756 117 E HN 0.402 nan 8.360 nan 0.000 0.459 118 A N 0.881 123.695 122.820 -0.010 0.000 1.898 118 A HA -0.197 4.123 4.320 0.000 0.000 0.216 118 A C 2.101 179.675 177.584 -0.017 0.000 1.181 118 A CA 1.789 53.816 52.037 -0.018 0.000 0.620 118 A CB -0.465 18.524 19.000 -0.017 0.000 0.819 118 A HN 0.206 nan 8.150 nan 0.000 0.442 119 K N 0.141 120.534 120.400 -0.012 0.000 2.002 119 K HA -0.219 4.101 4.320 0.000 0.000 0.209 119 K C 2.166 178.765 176.600 -0.001 0.000 1.048 119 K CA 1.912 58.191 56.287 -0.014 0.000 0.930 119 K CB -0.262 32.231 32.500 -0.012 0.000 0.714 119 K HN 0.397 nan 8.250 nan 0.000 0.438 120 K N 0.304 120.711 120.400 0.011 0.000 2.063 120 K HA -0.135 4.185 4.320 0.000 0.000 0.208 120 K C 2.058 178.695 176.600 0.062 0.000 1.048 120 K CA 1.926 58.232 56.287 0.031 0.000 0.928 120 K CB -0.085 32.432 32.500 0.029 0.000 0.713 120 K HN 0.116 nan 8.250 nan 0.000 0.442 121 S N 1.265 116.993 115.700 0.046 0.000 2.351 121 S HA -0.172 4.298 4.470 0.000 0.000 0.220 121 S C 1.818 176.481 174.600 0.104 0.000 1.035 121 S CA 1.654 59.889 58.200 0.058 0.000 1.031 121 S CB -0.395 62.776 63.200 -0.050 0.000 0.928 121 S HN 0.471 nan 8.310 nan 0.000 0.433 122 L N 0.453 121.688 121.223 0.021 0.000 2.240 122 L HA 0.224 4.565 4.340 0.000 0.000 0.211 122 L C 1.874 178.765 176.870 0.036 0.000 1.106 122 L CA 1.258 56.108 54.840 0.017 0.000 0.793 122 L CB -0.996 41.036 42.059 -0.044 0.000 0.927 122 L HN 0.110 nan 8.230 nan 0.000 0.446 123 L N 0.127 121.361 121.223 0.018 0.000 2.131 123 L HA -0.119 4.221 4.340 0.000 0.000 0.210 123 L C 2.463 179.388 176.870 0.091 0.000 1.092 123 L CA 1.694 56.544 54.840 0.017 0.000 0.759 123 L CB -0.701 41.364 42.059 0.010 0.000 0.903 123 L HN 0.490 nan 8.230 nan 0.000 0.435 124 E N -1.574 118.689 120.200 0.106 0.000 2.014 124 E HA -0.154 4.196 4.350 0.000 0.000 0.190 124 E C 1.756 178.313 176.600 -0.071 0.000 0.980 124 E CA 1.059 57.494 56.400 0.059 0.000 0.807 124 E CB -0.306 29.401 29.700 0.011 0.000 0.770 124 E HN 0.537 nan 8.360 nan 0.000 0.451 125 H N 0.003 119.011 119.070 -0.102 0.000 2.570 125 H HA -0.039 4.518 4.556 0.000 0.000 0.280 125 H C 1.557 176.701 175.328 -0.306 0.000 1.038 125 H CA 0.755 56.661 56.048 -0.236 0.000 1.186 125 H CB -0.494 29.208 29.762 -0.101 0.000 1.339 125 H HN 0.323 nan 8.280 nan 0.000 0.615 126 H N 0.897 119.832 119.070 -0.226 0.000 2.274 126 H HA -0.163 4.393 4.556 -0.000 0.000 0.296 126 H C 0.924 176.126 175.328 -0.210 0.000 1.061 126 H CA 0.983 56.941 56.048 -0.149 0.000 1.226 126 H CB 0.018 29.754 29.762 -0.045 0.000 1.370 126 H HN 0.629 nan 8.280 nan 0.000 0.507 127 H N 0.000 119.020 119.070 -0.083 0.000 2.539 127 H HA 0.000 4.556 4.556 0.000 0.000 0.296 127 H CA 0.000 55.953 56.048 -0.159 0.000 1.023 127 H CB 0.000 29.719 29.762 -0.071 0.000 1.292 127 H HN 0.000 nan 8.280 nan 0.000 0.496