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 1k3s_1_A DATA FIRST_RESID 2 DATA SEQUENCE ESLLNRLYDA LGLDXXXXEP LLIIDDGIQV YFNESDHTLE XCCPFXPLPD DATA SEQUENCE DILTLQHFLR LNYTSAVTIG ADADNTALVA LYRLPQTSTE EEALTGFELF DATA SEQUENCE ISNVKQLKEH YA 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.568 176.600 -0.053 0.000 1.382 2 E CA 0.000 56.378 56.400 -0.036 0.000 0.976 2 E CB 0.000 29.680 29.700 -0.034 0.000 0.812 3 S N 2.724 118.385 115.700 -0.066 0.000 2.580 3 S HA 0.017 4.340 4.470 -0.245 0.000 0.266 3 S C 1.181 175.705 174.600 -0.126 0.000 1.354 3 S CA -0.317 57.830 58.200 -0.090 0.000 1.008 3 S CB 0.888 64.027 63.200 -0.101 0.000 0.898 3 S HN 0.601 nan 8.310 nan 0.000 0.555 4 L N 1.319 122.459 121.223 -0.138 0.000 2.083 4 L HA 0.053 4.246 4.340 -0.245 0.000 0.209 4 L C 2.138 178.844 176.870 -0.274 0.000 1.083 4 L CA 1.594 56.336 54.840 -0.164 0.000 0.752 4 L CB -1.145 40.832 42.059 -0.136 0.000 0.899 4 L HN 0.827 nan 8.230 nan 0.000 0.433 5 L N -0.185 120.821 121.223 -0.362 0.000 2.093 5 L HA -0.162 4.031 4.340 -0.245 0.000 0.208 5 L C 2.221 178.623 176.870 -0.780 0.000 1.085 5 L CA 1.616 56.061 54.840 -0.659 0.000 0.755 5 L CB -1.013 40.651 42.059 -0.658 0.000 0.904 5 L HN 0.366 nan 8.230 nan 0.000 0.435 6 N N -0.041 118.403 118.700 -0.425 0.000 2.188 6 N HA -0.160 4.433 4.740 -0.245 0.000 0.184 6 N C 1.931 177.350 175.510 -0.151 0.000 1.018 6 N CA 1.240 54.155 53.050 -0.224 0.000 0.858 6 N CB -0.167 38.272 38.487 -0.080 0.000 0.989 6 N HN 0.373 nan 8.380 nan 0.000 0.426 7 R N 0.425 120.825 120.500 -0.166 0.000 2.115 7 R HA -0.008 4.185 4.340 -0.245 0.000 0.230 7 R C 2.080 178.305 176.300 -0.125 0.000 1.111 7 R CA 0.419 56.453 56.100 -0.109 0.000 0.976 7 R CB -0.293 29.951 30.300 -0.094 0.000 0.870 7 R HN 0.121 nan 8.270 nan 0.000 0.445 8 L N -0.586 120.497 121.223 -0.234 0.000 2.056 8 L HA -0.130 4.063 4.340 -0.245 0.000 0.207 8 L C 1.553 178.346 176.870 -0.128 0.000 1.078 8 L CA 1.730 56.427 54.840 -0.239 0.000 0.749 8 L CB -0.496 41.313 42.059 -0.416 0.000 0.901 8 L HN 0.078 nan 8.230 nan 0.000 0.433 9 Y N 0.554 120.738 120.300 -0.192 0.000 2.165 9 Y HA -0.249 4.152 4.550 -0.248 0.000 0.286 9 Y C 2.553 178.398 175.900 -0.092 0.000 1.155 9 Y CA 1.242 59.260 58.100 -0.137 0.000 1.164 9 Y CB -1.169 37.230 38.460 -0.102 0.000 0.978 9 Y HN 0.335 nan 8.280 nan 0.000 0.513 10 D N -0.482 119.969 120.400 0.085 0.000 2.117 10 D HA -0.136 4.356 4.640 -0.245 0.000 0.197 10 D C 2.310 178.618 176.300 0.014 0.000 0.987 10 D CA 1.441 55.463 54.000 0.036 0.000 0.829 10 D CB -0.527 40.281 40.800 0.014 0.000 0.961 10 D HN 0.297 nan 8.370 nan 0.000 0.460 11 A N 0.717 123.534 122.820 -0.006 0.000 2.019 11 A HA -0.097 4.075 4.320 -0.245 0.000 0.219 11 A C 2.167 179.747 177.584 -0.006 0.000 1.164 11 A CA 0.796 52.827 52.037 -0.010 0.000 0.644 11 A CB -0.621 18.364 19.000 -0.025 0.000 0.805 11 A HN 0.233 nan 8.150 nan 0.000 0.449 12 L N -0.680 120.533 121.223 -0.017 0.000 2.627 12 L HA 0.216 4.409 4.340 -0.245 0.000 0.232 12 L C 1.318 178.194 176.870 0.010 0.000 1.150 12 L CA 0.284 55.114 54.840 -0.017 0.000 0.917 12 L CB -0.517 41.503 42.059 -0.065 0.000 1.104 12 L HN 0.525 nan 8.230 nan 0.000 0.445 13 G N 1.702 110.510 108.800 0.013 0.000 2.333 13 G HA2 -0.265 3.548 3.960 -0.245 0.000 0.296 13 G HA3 -0.265 3.548 3.960 -0.245 0.000 0.296 13 G C -0.671 174.232 174.900 0.005 0.000 1.059 13 G CA 0.261 45.368 45.100 0.013 0.000 1.050 13 G HN 0.210 nan 8.290 nan 0.000 0.508 14 L N -0.317 120.909 121.223 0.004 0.000 2.381 14 L HA 0.825 5.018 4.340 -0.245 0.000 0.268 14 L C -0.404 176.456 176.870 -0.016 0.000 0.997 14 L CA -1.228 53.596 54.840 -0.027 0.000 0.818 14 L CB 1.708 43.716 42.059 -0.085 0.000 1.310 14 L HN 0.148 nan 8.230 nan 0.000 0.416 21 P HA 0.199 nan 4.420 nan 0.000 0.267 21 P C -1.091 176.247 177.300 0.062 0.000 1.195 21 P CA -0.198 62.943 63.100 0.068 0.000 0.773 21 P CB 0.389 32.105 31.700 0.027 0.000 0.837 22 L N 1.339 122.622 121.223 0.101 0.000 2.592 22 L HA 0.507 4.700 4.340 -0.245 0.000 0.258 22 L C -2.084 174.865 176.870 0.130 0.000 0.926 22 L CA -0.958 53.926 54.840 0.073 0.000 0.885 22 L CB 1.745 43.803 42.059 -0.002 0.000 1.380 22 L HN 0.210 nan 8.230 nan 0.000 0.415 23 L N 5.163 126.438 121.223 0.086 0.000 2.356 23 L HA 0.654 4.847 4.340 -0.245 0.000 0.277 23 L C -1.089 175.844 176.870 0.105 0.000 0.996 23 L CA -0.065 54.843 54.840 0.113 0.000 0.822 23 L CB 1.694 43.801 42.059 0.080 0.000 1.256 23 L HN 0.471 nan 8.230 nan 0.000 0.413 24 I N 5.732 126.384 120.570 0.137 0.000 2.437 24 I HA 0.419 4.442 4.170 -0.245 0.000 0.298 24 I C -0.541 175.661 176.117 0.141 0.000 0.984 24 I CA -0.539 60.853 61.300 0.154 0.000 1.214 24 I CB 1.685 39.833 38.000 0.247 0.000 1.365 24 I HN 0.478 nan 8.210 nan 0.000 0.469 25 I N 4.935 125.578 120.570 0.122 0.000 2.420 25 I HA 0.248 4.271 4.170 -0.245 0.000 0.282 25 I C -0.891 175.290 176.117 0.108 0.000 1.019 25 I CA -0.286 61.073 61.300 0.098 0.000 1.130 25 I CB 1.361 39.402 38.000 0.069 0.000 1.262 25 I HN 0.484 nan 8.210 nan 0.000 0.454 26 D N 7.505 127.971 120.400 0.109 0.000 2.462 26 D HA 0.135 4.628 4.640 -0.245 0.000 0.245 26 D C -0.414 175.910 176.300 0.040 0.000 1.122 26 D CA -0.055 54.007 54.000 0.103 0.000 0.864 26 D CB 0.973 41.867 40.800 0.156 0.000 1.098 26 D HN 0.493 nan 8.370 nan 0.000 0.541 27 D N 3.208 123.629 120.400 0.035 0.000 2.716 27 D HA -0.166 4.327 4.640 -0.245 0.000 0.239 27 D C 1.056 177.360 176.300 0.007 0.000 1.125 27 D CA 1.218 55.225 54.000 0.013 0.000 0.681 27 D CB -1.240 39.556 40.800 -0.007 0.000 1.070 27 D HN 0.878 nan 8.370 nan 0.000 0.432 28 G N -0.652 108.159 108.800 0.019 0.000 2.189 28 G HA2 -0.351 3.462 3.960 -0.245 0.000 0.267 28 G HA3 -0.351 3.462 3.960 -0.245 0.000 0.267 28 G C 0.458 175.370 174.900 0.020 0.000 0.975 28 G CA 0.494 45.606 45.100 0.019 0.000 0.644 28 G HN 0.569 nan 8.290 nan 0.000 0.537 29 I N 1.216 121.792 120.570 0.010 0.000 2.331 29 I HA 0.278 4.301 4.170 -0.245 0.000 0.292 29 I C 0.628 176.765 176.117 0.033 0.000 0.998 29 I CA -0.510 60.789 61.300 -0.002 0.000 1.267 29 I CB 1.291 39.250 38.000 -0.067 0.000 1.386 29 I HN 0.123 nan 8.210 nan 0.000 0.476 30 Q N 5.211 125.043 119.800 0.052 0.000 2.261 30 Q HA 0.555 4.748 4.340 -0.245 0.000 0.252 30 Q C -1.138 174.913 176.000 0.086 0.000 0.915 30 Q CA -0.470 55.386 55.803 0.088 0.000 0.915 30 Q CB 2.285 31.091 28.738 0.114 0.000 1.204 30 Q HN 0.411 nan 8.270 nan 0.000 0.421 31 V N 3.390 123.362 119.914 0.096 0.000 2.668 31 V HA 0.456 4.429 4.120 -0.245 0.000 0.304 31 V C -1.182 174.858 176.094 -0.089 0.000 1.071 31 V CA -0.970 61.333 62.300 0.006 0.000 0.894 31 V CB 0.813 32.707 31.823 0.119 0.000 1.008 31 V HN 0.756 nan 8.190 nan 0.000 0.425 32 Y N 2.475 122.611 120.300 -0.272 0.000 2.634 32 Y HA 0.924 5.333 4.550 -0.235 0.000 0.340 32 Y C -1.627 173.962 175.900 -0.519 0.000 1.058 32 Y CA -1.708 56.208 58.100 -0.307 0.000 1.081 32 Y CB 1.670 40.096 38.460 -0.057 0.000 1.295 32 Y HN 0.377 nan 8.280 nan 0.000 0.487 33 F N 1.161 121.324 119.950 0.356 0.000 2.508 33 F HA 0.487 4.871 4.527 -0.239 0.000 0.325 33 F C -0.249 175.688 175.800 0.229 0.000 1.090 33 F CA -0.763 57.349 58.000 0.187 0.000 0.945 33 F CB 1.894 40.970 39.000 0.126 0.000 1.156 33 F HN 0.599 nan 8.300 nan 0.000 0.463 34 N N 1.160 120.043 118.700 0.304 0.000 2.335 34 N HA 0.468 5.060 4.740 -0.245 0.000 0.304 34 N C -1.563 174.025 175.510 0.130 0.000 1.135 34 N CA -0.570 52.608 53.050 0.212 0.000 0.817 34 N CB 1.728 40.318 38.487 0.173 0.000 1.294 34 N HN 0.693 nan 8.380 nan 0.000 0.497 35 E N 0.009 120.258 120.200 0.081 0.000 2.340 35 E HA 0.533 4.736 4.350 -0.245 0.000 0.273 35 E C -1.079 175.522 176.600 0.001 0.000 0.891 35 E CA -0.855 55.560 56.400 0.025 0.000 0.757 35 E CB 1.791 31.495 29.700 0.007 0.000 1.231 35 E HN 0.678 nan 8.360 nan 0.000 0.439 36 S N -0.053 115.630 115.700 -0.028 0.000 2.704 36 S HA 0.261 4.584 4.470 -0.245 0.000 0.296 36 S C 0.515 175.050 174.600 -0.108 0.000 1.138 36 S CA -0.655 57.513 58.200 -0.054 0.000 0.875 36 S CB 1.203 64.380 63.200 -0.037 0.000 1.151 36 S HN 0.608 nan 8.310 nan 0.000 0.500 37 D N 0.731 121.013 120.400 -0.196 0.000 2.116 37 D HA -0.243 4.250 4.640 -0.245 0.000 0.193 37 D C 1.077 177.145 176.300 -0.387 0.000 0.998 37 D CA 1.995 55.780 54.000 -0.358 0.000 0.836 37 D CB -0.749 39.699 40.800 -0.586 0.000 0.951 37 D HN 0.726 nan 8.370 nan 0.000 0.449 38 H N -1.089 117.963 119.070 -0.030 0.000 2.652 38 H HA 0.358 4.767 4.556 -0.246 0.000 0.274 38 H C 0.064 175.361 175.328 -0.051 0.000 1.021 38 H CA 0.280 56.306 56.048 -0.038 0.000 1.187 38 H CB 0.596 30.338 29.762 -0.033 0.000 1.505 38 H HN 0.101 nan 8.280 nan 0.000 0.530 39 T N 1.854 116.419 114.554 0.018 0.000 2.912 39 T HA 0.330 4.533 4.350 -0.245 0.000 0.299 39 T C -0.807 173.863 174.700 -0.050 0.000 1.052 39 T CA -0.634 61.451 62.100 -0.024 0.000 0.996 39 T CB 2.540 71.391 68.868 -0.029 0.000 1.070 39 T HN -0.042 nan 8.240 nan 0.000 0.465 40 L N 2.883 124.059 121.223 -0.078 0.000 2.296 40 L HA 0.676 4.868 4.340 -0.245 0.000 0.286 40 L C -0.271 176.556 176.870 -0.072 0.000 1.023 40 L CA -0.029 54.770 54.840 -0.068 0.000 0.812 40 L CB 0.781 42.776 42.059 -0.106 0.000 1.223 40 L HN 0.659 nan 8.230 nan 0.000 0.421 44 C N 6.319 125.662 119.300 0.072 0.000 2.335 44 C HA 0.670 4.983 4.460 -0.245 0.000 0.318 44 C C -2.540 172.550 174.990 0.167 0.000 1.150 44 C CA -1.442 57.626 59.018 0.082 0.000 1.466 44 C CB 0.596 28.340 27.740 0.006 0.000 2.024 44 C HN 0.761 nan 8.230 nan 0.000 0.429 45 P HA 0.230 nan 4.420 nan 0.000 0.279 45 P C -0.598 176.784 177.300 0.137 0.000 1.318 45 P CA 0.276 63.458 63.100 0.137 0.000 0.819 45 P CB 0.158 31.964 31.700 0.177 0.000 0.927 49 L N 3.870 125.001 121.223 -0.155 0.000 2.500 49 L HA 0.362 4.555 4.340 -0.245 0.000 0.272 49 L C -1.859 174.958 176.870 -0.088 0.000 1.149 49 L CA -0.804 53.945 54.840 -0.151 0.000 0.897 49 L CB -0.368 41.630 42.059 -0.102 0.000 1.178 49 L HN 0.214 nan 8.230 nan 0.000 0.473 50 P HA 0.099 nan 4.420 nan 0.000 0.269 50 P C -0.873 176.436 177.300 0.017 0.000 1.215 50 P CA -0.110 62.994 63.100 0.008 0.000 0.780 50 P CB 0.679 32.432 31.700 0.087 0.000 0.898 51 D N -0.041 120.374 120.400 0.025 0.000 2.501 51 D HA 0.025 4.518 4.640 -0.245 0.000 0.224 51 D C -0.569 175.751 176.300 0.032 0.000 1.202 51 D CA -0.192 53.821 54.000 0.022 0.000 0.829 51 D CB 0.046 40.853 40.800 0.011 0.000 1.023 51 D HN 0.380 nan 8.370 nan 0.000 0.499 52 D N 0.173 120.602 120.400 0.048 0.000 2.252 52 D HA 0.192 4.684 4.640 -0.245 0.000 0.245 52 D C 1.447 177.784 176.300 0.061 0.000 1.009 52 D CA -0.777 53.252 54.000 0.049 0.000 0.870 52 D CB 2.054 42.883 40.800 0.049 0.000 1.251 52 D HN -0.117 nan 8.370 nan 0.000 0.460 53 I N 0.478 121.077 120.570 0.048 0.000 2.118 53 I HA -0.320 3.703 4.170 -0.245 0.000 0.241 53 I C 2.342 178.497 176.117 0.064 0.000 1.070 53 I CA 1.191 62.520 61.300 0.050 0.000 1.327 53 I CB -0.200 37.821 38.000 0.035 0.000 1.034 53 I HN 0.363 nan 8.210 nan 0.000 0.405 54 L N -0.240 121.018 121.223 0.058 0.000 2.056 54 L HA -0.170 4.023 4.340 -0.245 0.000 0.207 54 L C 2.617 179.546 176.870 0.098 0.000 1.078 54 L CA 1.480 56.356 54.840 0.061 0.000 0.749 54 L CB -0.993 41.087 42.059 0.034 0.000 0.901 54 L HN 0.270 nan 8.230 nan 0.000 0.433 55 T N 0.353 114.982 114.554 0.125 0.000 2.821 55 T HA -0.099 4.103 4.350 -0.245 0.000 0.267 55 T C 2.019 176.922 174.700 0.339 0.000 1.046 55 T CA 1.050 63.281 62.100 0.218 0.000 1.139 55 T CB -0.178 68.839 68.868 0.248 0.000 0.871 55 T HN 0.171 nan 8.240 nan 0.000 0.454 56 L N 0.733 122.102 121.223 0.243 0.000 2.046 56 L HA -0.137 4.056 4.340 -0.245 0.000 0.208 56 L C 2.897 179.876 176.870 0.182 0.000 1.077 56 L CA 1.394 56.370 54.840 0.226 0.000 0.747 56 L CB -0.579 41.556 42.059 0.126 0.000 0.896 56 L HN 0.299 nan 8.230 nan 0.000 0.432 57 Q N -1.100 118.777 119.800 0.127 0.000 2.119 57 Q HA -0.257 3.936 4.340 -0.245 0.000 0.201 57 Q C 2.093 178.134 176.000 0.069 0.000 0.972 57 Q CA 1.650 57.502 55.803 0.082 0.000 0.847 57 Q CB -0.274 28.500 28.738 0.059 0.000 0.903 57 Q HN 0.554 nan 8.270 nan 0.000 0.433 58 H N -0.028 119.027 119.070 -0.025 0.000 2.353 58 H HA -0.145 4.262 4.556 -0.249 0.000 0.300 58 H C 1.374 176.569 175.328 -0.221 0.000 1.090 58 H CA 1.670 57.627 56.048 -0.151 0.000 1.327 58 H CB -0.225 29.388 29.762 -0.248 0.000 1.383 58 H HN 0.143 nan 8.280 nan 0.000 0.508 59 F N -0.084 119.735 119.950 -0.218 0.000 2.325 59 F HA 0.007 4.362 4.527 -0.286 0.000 0.299 59 F C 2.270 177.979 175.800 -0.151 0.000 1.090 59 F CA 0.622 58.467 58.000 -0.259 0.000 1.392 59 F CB -0.203 38.772 39.000 -0.041 0.000 1.053 59 F HN 0.171 nan 8.300 nan 0.000 0.521 60 L N -0.726 120.536 121.223 0.065 0.000 2.109 60 L HA -0.144 4.049 4.340 -0.245 0.000 0.207 60 L C 2.542 179.412 176.870 0.000 0.000 1.086 60 L CA 1.110 55.978 54.840 0.046 0.000 0.760 60 L CB -0.412 41.673 42.059 0.044 0.000 0.910 60 L HN -0.015 nan 8.230 nan 0.000 0.437 61 R N -0.509 119.958 120.500 -0.055 0.000 2.092 61 R HA -0.161 4.032 4.340 -0.245 0.000 0.231 61 R C 2.174 178.439 176.300 -0.058 0.000 1.119 61 R CA 1.031 57.105 56.100 -0.043 0.000 0.970 61 R CB -0.463 29.806 30.300 -0.051 0.000 0.864 61 R HN 0.170 nan 8.270 nan 0.000 0.440 62 L N 1.850 122.933 121.223 -0.233 0.000 2.079 62 L HA -0.178 4.015 4.340 -0.245 0.000 0.210 62 L C 1.755 178.566 176.870 -0.099 0.000 1.081 62 L CA 1.656 56.328 54.840 -0.280 0.000 0.752 62 L CB -0.715 41.023 42.059 -0.536 0.000 0.896 62 L HN 0.158 nan 8.230 nan 0.000 0.433 63 N N -1.353 117.338 118.700 -0.015 0.000 2.149 63 N HA -0.288 4.305 4.740 -0.245 0.000 0.188 63 N C 1.870 177.425 175.510 0.076 0.000 1.019 63 N CA 1.576 54.652 53.050 0.043 0.000 0.857 63 N CB -0.253 38.277 38.487 0.073 0.000 0.997 63 N HN 0.489 nan 8.380 nan 0.000 0.426 64 Y N 1.531 121.805 120.300 -0.042 0.000 2.242 64 Y HA -0.144 4.260 4.550 -0.245 0.000 0.291 64 Y C 2.545 178.425 175.900 -0.033 0.000 1.137 64 Y CA 1.921 60.003 58.100 -0.030 0.000 1.181 64 Y CB -0.490 37.952 38.460 -0.031 0.000 0.989 64 Y HN 0.129 nan 8.280 nan 0.000 0.527 65 T N -2.673 111.824 114.554 -0.096 0.000 3.040 65 T HA 0.134 4.337 4.350 -0.245 0.000 0.252 65 T C 1.031 175.655 174.700 -0.127 0.000 1.064 65 T CA 0.240 62.236 62.100 -0.172 0.000 1.110 65 T CB -0.947 67.868 68.868 -0.089 0.000 0.921 65 T HN 0.283 nan 8.240 nan 0.000 0.480 66 S N 1.121 116.763 115.700 -0.096 0.000 2.572 66 S HA 0.626 4.949 4.470 -0.245 0.000 0.279 66 S C 1.563 176.129 174.600 -0.055 0.000 1.341 66 S CA -0.324 57.830 58.200 -0.076 0.000 1.043 66 S CB 1.150 64.303 63.200 -0.078 0.000 0.887 66 S HN 0.477 nan 8.310 nan 0.000 0.516 67 A N 2.271 125.063 122.820 -0.047 0.000 2.014 67 A HA 0.267 4.440 4.320 -0.245 0.000 0.218 67 A C 1.126 178.719 177.584 0.015 0.000 1.163 67 A CA 0.965 52.986 52.037 -0.028 0.000 0.652 67 A CB -0.922 18.054 19.000 -0.040 0.000 0.808 67 A HN 1.515 nan 8.150 nan 0.000 0.449 68 V N -3.070 116.858 119.914 0.023 0.000 2.630 68 V HA 0.607 4.580 4.120 -0.245 0.000 0.305 68 V C -0.088 176.059 176.094 0.088 0.000 1.046 68 V CA -0.718 61.639 62.300 0.095 0.000 0.934 68 V CB 1.006 32.906 31.823 0.128 0.000 1.003 68 V HN 0.112 nan 8.190 nan 0.000 0.451 69 T N 5.197 119.828 114.554 0.128 0.000 2.916 69 T HA 0.502 4.705 4.350 -0.245 0.000 0.303 69 T C -0.059 174.715 174.700 0.125 0.000 1.025 69 T CA 0.488 62.653 62.100 0.108 0.000 1.142 69 T CB 0.122 69.050 68.868 0.100 0.000 0.947 69 T HN 0.603 nan 8.240 nan 0.000 0.544 70 I N 2.278 122.919 120.570 0.118 0.000 2.436 70 I HA 0.626 4.649 4.170 -0.245 0.000 0.289 70 I C 0.702 176.891 176.117 0.121 0.000 1.010 70 I CA -0.435 60.961 61.300 0.161 0.000 1.098 70 I CB 1.818 39.940 38.000 0.202 0.000 1.266 70 I HN 0.779 nan 8.210 nan 0.000 0.434 71 G N 3.909 112.773 108.800 0.106 0.000 2.975 71 G HA2 0.846 4.659 3.960 -0.245 0.000 0.291 71 G HA3 0.846 4.659 3.960 -0.245 0.000 0.291 71 G C -1.890 173.019 174.900 0.015 0.000 1.334 71 G CA -0.599 44.535 45.100 0.058 0.000 0.843 71 G HN 0.697 nan 8.290 nan 0.000 0.548 72 A N 0.164 122.989 122.820 0.008 0.000 2.365 72 A HA 0.692 4.865 4.320 -0.245 0.000 0.318 72 A C -0.413 177.181 177.584 0.018 0.000 1.091 72 A CA -0.467 51.560 52.037 -0.016 0.000 0.763 72 A CB 1.189 20.175 19.000 -0.023 0.000 1.248 72 A HN 0.826 nan 8.150 nan 0.000 0.442 73 D N 1.390 121.805 120.400 0.026 0.000 2.371 73 D HA 0.369 4.862 4.640 -0.245 0.000 0.242 73 D C 1.223 177.545 176.300 0.036 0.000 1.218 73 D CA 0.130 54.167 54.000 0.062 0.000 0.945 73 D CB 0.651 41.509 40.800 0.097 0.000 1.137 73 D HN 0.481 nan 8.370 nan 0.000 0.464 74 A N 0.481 123.326 122.820 0.042 0.000 1.978 74 A HA -0.201 3.972 4.320 -0.245 0.000 0.220 74 A C 1.433 179.022 177.584 0.008 0.000 1.170 74 A CA 1.555 53.606 52.037 0.023 0.000 0.636 74 A CB -0.513 18.502 19.000 0.024 0.000 0.810 74 A HN 0.605 nan 8.150 nan 0.000 0.448 75 D N -0.977 119.424 120.400 0.001 0.000 2.328 75 D HA 0.034 4.527 4.640 -0.245 0.000 0.226 75 D C 0.052 176.346 176.300 -0.011 0.000 1.066 75 D CA 0.205 54.200 54.000 -0.008 0.000 0.861 75 D CB -0.257 40.532 40.800 -0.018 0.000 0.912 75 D HN 0.392 nan 8.370 nan 0.000 0.521 76 N N -0.241 118.453 118.700 -0.009 0.000 2.725 76 N HA -0.188 4.405 4.740 -0.245 0.000 0.249 76 N C 1.028 176.521 175.510 -0.028 0.000 1.103 76 N CA 1.270 54.310 53.050 -0.017 0.000 0.707 76 N CB -1.187 37.293 38.487 -0.012 0.000 1.043 76 N HN 0.368 nan 8.380 nan 0.000 0.553 77 T N -5.153 109.383 114.554 -0.030 0.000 3.033 77 T HA 0.594 4.797 4.350 -0.245 0.000 0.248 77 T C 0.617 175.279 174.700 -0.062 0.000 1.040 77 T CA 0.577 62.653 62.100 -0.039 0.000 1.133 77 T CB 0.447 69.296 68.868 -0.032 0.000 0.895 77 T HN 0.390 nan 8.240 nan 0.000 0.465 78 A N 0.447 123.226 122.820 -0.069 0.000 2.515 78 A HA 0.743 4.916 4.320 -0.245 0.000 0.296 78 A C -1.032 176.439 177.584 -0.189 0.000 1.094 78 A CA -0.910 51.049 52.037 -0.130 0.000 0.718 78 A CB 1.156 20.102 19.000 -0.089 0.000 1.307 78 A HN 0.395 nan 8.150 nan 0.000 0.408 79 L N 1.356 122.349 121.223 -0.383 0.000 2.349 79 L HA 0.538 4.731 4.340 -0.245 0.000 0.275 79 L C -0.829 175.778 176.870 -0.439 0.000 1.115 79 L CA -0.412 54.121 54.840 -0.512 0.000 0.820 79 L CB 1.400 42.861 42.059 -0.997 0.000 1.135 79 L HN 0.487 nan 8.230 nan 0.000 0.445 80 V N 2.669 122.535 119.914 -0.081 0.000 2.789 80 V HA 0.617 4.590 4.120 -0.245 0.000 0.311 80 V C -0.094 176.215 176.094 0.357 0.000 1.073 80 V CA -0.741 61.657 62.300 0.163 0.000 0.921 80 V CB 1.916 33.802 31.823 0.106 0.000 1.009 80 V HN 0.848 nan 8.190 nan 0.000 0.426 81 A N 4.762 127.830 122.820 0.413 0.000 2.312 81 A HA 0.992 5.165 4.320 -0.245 0.000 0.326 81 A C -0.871 176.938 177.584 0.374 0.000 1.172 81 A CA -0.343 51.855 52.037 0.268 0.000 0.821 81 A CB 0.959 19.948 19.000 -0.018 0.000 1.166 81 A HN 1.206 nan 8.150 nan 0.000 0.493 82 L N -0.835 120.603 121.223 0.360 0.000 2.479 82 L HA 0.847 5.040 4.340 -0.245 0.000 0.255 82 L C -1.060 175.915 176.870 0.175 0.000 1.026 82 L CA -0.927 54.050 54.840 0.228 0.000 0.842 82 L CB 1.500 43.594 42.059 0.058 0.000 1.444 82 L HN 0.644 nan 8.230 nan 0.000 0.409 83 Y N 0.198 120.314 120.300 -0.308 0.000 2.361 83 Y HA 0.709 5.113 4.550 -0.243 0.000 0.328 83 Y C -1.030 174.760 175.900 -0.184 0.000 1.044 83 Y CA -0.901 57.059 58.100 -0.233 0.000 1.085 83 Y CB 1.833 40.075 38.460 -0.364 0.000 1.194 83 Y HN 0.731 nan 8.280 nan 0.000 0.438 84 R N 5.300 125.433 120.500 -0.612 0.000 2.312 84 R HA 0.632 4.824 4.340 -0.245 0.000 0.311 84 R C -1.691 174.116 176.300 -0.822 0.000 1.004 84 R CA -0.936 54.847 56.100 -0.530 0.000 0.902 84 R CB 1.394 31.540 30.300 -0.257 0.000 1.073 84 R HN 0.601 nan 8.270 nan 0.000 0.457 85 L N 5.001 125.894 121.223 -0.550 0.000 2.410 85 L HA 0.500 4.693 4.340 -0.245 0.000 0.270 85 L C -2.594 174.169 176.870 -0.179 0.000 0.983 85 L CA -2.305 52.302 54.840 -0.388 0.000 0.822 85 L CB 2.101 43.997 42.059 -0.271 0.000 1.285 85 L HN 0.411 nan 8.230 nan 0.000 0.409 86 P HA 0.076 nan 4.420 nan 0.000 0.265 86 P C -0.211 177.061 177.300 -0.047 0.000 1.193 86 P CA -0.033 63.032 63.100 -0.058 0.000 0.765 86 P CB 0.462 32.137 31.700 -0.041 0.000 0.823 87 Q N 1.390 121.174 119.800 -0.026 0.000 2.508 87 Q HA -0.081 4.112 4.340 -0.245 0.000 0.214 87 Q C 1.204 177.189 176.000 -0.026 0.000 0.979 87 Q CA 1.467 57.250 55.803 -0.034 0.000 0.911 87 Q CB -0.532 28.195 28.738 -0.018 0.000 0.969 87 Q HN 0.587 nan 8.270 nan 0.000 0.504 88 T N -3.819 110.725 114.554 -0.016 0.000 3.086 88 T HA 0.186 4.389 4.350 -0.245 0.000 0.250 88 T C 0.861 175.550 174.700 -0.018 0.000 1.074 88 T CA -0.307 61.784 62.100 -0.015 0.000 0.988 88 T CB 0.338 69.200 68.868 -0.010 0.000 0.988 88 T HN -0.118 nan 8.240 nan 0.000 0.530 89 S N 3.001 118.687 115.700 -0.022 0.000 2.589 89 S HA 0.406 4.729 4.470 -0.245 0.000 0.265 89 S C 0.816 175.407 174.600 -0.015 0.000 1.342 89 S CA -0.498 57.694 58.200 -0.013 0.000 1.005 89 S CB 0.814 64.010 63.200 -0.006 0.000 0.909 89 S HN 0.753 nan 8.310 nan 0.000 0.555 90 T N -0.718 113.833 114.554 -0.004 0.000 2.882 90 T HA 0.241 4.444 4.350 -0.245 0.000 0.287 90 T C 1.162 175.856 174.700 -0.010 0.000 1.014 90 T CA -0.701 61.395 62.100 -0.008 0.000 1.049 90 T CB 0.817 69.686 68.868 0.001 0.000 1.001 90 T HN 0.634 nan 8.240 nan 0.000 0.525 91 E N 0.799 120.987 120.200 -0.020 0.000 2.097 91 E HA -0.268 3.935 4.350 -0.245 0.000 0.196 91 E C 1.705 178.302 176.600 -0.005 0.000 1.000 91 E CA 1.882 58.266 56.400 -0.027 0.000 0.804 91 E CB -0.197 29.485 29.700 -0.030 0.000 0.740 91 E HN 0.940 nan 8.360 nan 0.000 0.454 92 E N 0.107 120.311 120.200 0.008 0.000 2.077 92 E HA -0.193 4.010 4.350 -0.245 0.000 0.193 92 E C 1.945 178.570 176.600 0.042 0.000 0.989 92 E CA 1.269 57.684 56.400 0.024 0.000 0.800 92 E CB 0.033 29.746 29.700 0.021 0.000 0.746 92 E HN 0.366 nan 8.360 nan 0.000 0.452 93 E N 0.063 120.287 120.200 0.041 0.000 2.150 93 E HA -0.173 4.029 4.350 -0.245 0.000 0.193 93 E C 1.968 178.627 176.600 0.099 0.000 0.985 93 E CA 0.761 57.200 56.400 0.066 0.000 0.814 93 E CB -0.078 29.657 29.700 0.059 0.000 0.752 93 E HN 0.310 nan 8.360 nan 0.000 0.466 94 A N 1.351 124.213 122.820 0.069 0.000 1.855 94 A HA -0.165 4.008 4.320 -0.245 0.000 0.215 94 A C 2.171 179.837 177.584 0.137 0.000 1.191 94 A CA 1.048 53.132 52.037 0.080 0.000 0.613 94 A CB -0.590 18.398 19.000 -0.020 0.000 0.829 94 A HN 0.222 nan 8.150 nan 0.000 0.442 95 L N 0.563 121.844 121.223 0.097 0.000 2.017 95 L HA -0.144 4.049 4.340 -0.245 0.000 0.208 95 L C 2.810 179.808 176.870 0.213 0.000 1.073 95 L CA 3.154 58.081 54.840 0.145 0.000 0.745 95 L CB -1.179 40.928 42.059 0.080 0.000 0.894 95 L HN 0.602 nan 8.230 nan 0.000 0.432 96 T N -3.551 111.084 114.554 0.136 0.000 2.746 96 T HA -0.090 4.113 4.350 -0.245 0.000 0.267 96 T C 2.000 176.758 174.700 0.098 0.000 1.039 96 T CA 1.011 63.174 62.100 0.105 0.000 1.142 96 T CB -1.530 67.376 68.868 0.063 0.000 0.866 96 T HN 0.389 nan 8.240 nan 0.000 0.444 97 G N 0.493 109.365 108.800 0.119 0.000 2.440 97 G HA2 -0.139 3.674 3.960 -0.245 0.000 0.218 97 G HA3 -0.139 3.674 3.960 -0.245 0.000 0.218 97 G C 1.279 176.241 174.900 0.103 0.000 1.154 97 G CA 0.771 45.902 45.100 0.052 0.000 0.767 97 G HN 0.510 nan 8.290 nan 0.000 0.552 98 F N 1.688 121.712 119.950 0.123 0.000 2.095 98 F HA -0.068 4.326 4.527 -0.221 0.000 0.298 98 F C 2.646 178.556 175.800 0.184 0.000 1.104 98 F CA 2.194 60.318 58.000 0.207 0.000 1.232 98 F CB -0.246 38.882 39.000 0.213 0.000 0.987 98 F HN 0.274 nan 8.300 nan 0.000 0.475 99 E N 0.398 120.651 120.200 0.088 0.000 2.077 99 E HA -0.210 3.993 4.350 -0.245 0.000 0.193 99 E C 2.322 178.858 176.600 -0.107 0.000 0.989 99 E CA 1.633 58.004 56.400 -0.047 0.000 0.800 99 E CB -0.363 29.385 29.700 0.081 0.000 0.746 99 E HN 0.473 nan 8.360 nan 0.000 0.452 100 L N 0.044 121.226 121.223 -0.069 0.000 2.141 100 L HA -0.113 4.079 4.340 -0.245 0.000 0.209 100 L C 2.359 179.160 176.870 -0.114 0.000 1.094 100 L CA 0.721 55.501 54.840 -0.100 0.000 0.763 100 L CB -0.349 41.640 42.059 -0.117 0.000 0.908 100 L HN 0.143 nan 8.230 nan 0.000 0.437 101 F N 0.874 120.652 119.950 -0.286 0.000 2.075 101 F HA -0.289 4.143 4.527 -0.158 0.000 0.297 101 F C 2.465 178.113 175.800 -0.255 0.000 1.113 101 F CA 1.423 59.263 58.000 -0.266 0.000 1.218 101 F CB 0.086 38.964 39.000 -0.204 0.000 0.984 101 F HN -0.132 nan 8.300 nan 0.000 0.472 102 I N 0.259 120.595 120.570 -0.391 0.000 2.151 102 I HA -0.347 3.676 4.170 -0.245 0.000 0.243 102 I C 2.761 178.678 176.117 -0.333 0.000 1.080 102 I CA 1.884 62.910 61.300 -0.456 0.000 1.339 102 I CB -1.898 35.844 38.000 -0.430 0.000 1.039 102 I HN 0.315 nan 8.210 nan 0.000 0.409 103 S N 1.103 116.660 115.700 -0.239 0.000 2.359 103 S HA -0.192 4.131 4.470 -0.245 0.000 0.224 103 S C 1.841 176.332 174.600 -0.182 0.000 1.035 103 S CA 1.643 59.741 58.200 -0.169 0.000 1.018 103 S CB -0.234 62.894 63.200 -0.121 0.000 0.876 103 S HN 0.446 nan 8.310 nan 0.000 0.448 104 N N 0.731 119.302 118.700 -0.215 0.000 2.106 104 N HA -0.057 4.536 4.740 -0.245 0.000 0.188 104 N C 1.856 177.207 175.510 -0.265 0.000 1.029 104 N CA 1.586 54.514 53.050 -0.203 0.000 0.848 104 N CB -0.549 37.836 38.487 -0.171 0.000 1.007 104 N HN 0.315 nan 8.380 nan 0.000 0.423 105 V N 1.890 121.546 119.914 -0.429 0.000 2.427 105 V HA -0.184 3.789 4.120 -0.245 0.000 0.248 105 V C 2.480 178.398 176.094 -0.293 0.000 1.051 105 V CA 1.321 63.343 62.300 -0.464 0.000 1.048 105 V CB -0.461 30.939 31.823 -0.704 0.000 0.666 105 V HN 0.320 nan 8.190 nan 0.000 0.456 106 K N 0.126 120.384 120.400 -0.236 0.000 2.032 106 K HA -0.286 3.887 4.320 -0.245 0.000 0.209 106 K C 2.294 178.848 176.600 -0.077 0.000 1.048 106 K CA 2.126 58.330 56.287 -0.137 0.000 0.927 106 K CB -0.126 32.304 32.500 -0.117 0.000 0.712 106 K HN 0.519 nan 8.250 nan 0.000 0.441 107 Q N 0.287 120.046 119.800 -0.067 0.000 2.123 107 Q HA -0.126 4.067 4.340 -0.245 0.000 0.199 107 Q C 2.127 178.164 176.000 0.061 0.000 0.966 107 Q CA 0.898 56.716 55.803 0.025 0.000 0.845 107 Q CB -0.020 28.707 28.738 -0.019 0.000 0.907 107 Q HN 0.327 nan 8.270 nan 0.000 0.439 108 L N 1.148 122.349 121.223 -0.036 0.000 2.017 108 L HA -0.175 4.018 4.340 -0.245 0.000 0.208 108 L C 2.188 179.082 176.870 0.040 0.000 1.073 108 L CA 2.040 56.884 54.840 0.008 0.000 0.745 108 L CB -0.544 41.382 42.059 -0.222 0.000 0.894 108 L HN 0.085 nan 8.230 nan 0.000 0.432 109 K N -0.269 120.086 120.400 -0.075 0.000 2.026 109 K HA -0.231 3.942 4.320 -0.245 0.000 0.208 109 K C 1.992 178.638 176.600 0.076 0.000 1.048 109 K CA 1.801 58.107 56.287 0.032 0.000 0.929 109 K CB -0.205 32.304 32.500 0.016 0.000 0.713 109 K HN 0.732 nan 8.250 nan 0.000 0.439 110 E N -1.017 119.196 120.200 0.022 0.000 2.268 110 E HA -0.214 3.989 4.350 -0.245 0.000 0.195 110 E C 1.556 178.059 176.600 -0.161 0.000 0.995 110 E CA 1.120 57.490 56.400 -0.051 0.000 0.836 110 E CB -0.167 29.487 29.700 -0.077 0.000 0.763 110 E HN 0.496 nan 8.360 nan 0.000 0.491 111 H N -1.467 117.512 119.070 -0.152 0.000 2.516 111 H HA 0.072 4.468 4.556 -0.267 0.000 0.284 111 H C 0.645 175.665 175.328 -0.513 0.000 0.999 111 H CA 0.949 56.764 56.048 -0.387 0.000 1.303 111 H CB 0.475 29.877 29.762 -0.601 0.000 1.452 111 H HN 0.264 nan 8.280 nan 0.000 0.530 112 Y N -0.394 120.043 120.300 0.228 0.000 2.426 112 Y HA 0.420 4.772 4.550 -0.331 0.000 0.249 112 Y C 1.196 177.339 175.900 0.406 0.000 1.103 112 Y CA -0.012 58.266 58.100 0.297 0.000 1.256 112 Y CB 0.639 39.318 38.460 0.365 0.000 1.208 112 Y HN 0.024 nan 8.280 nan 0.000 0.519 113 A N 0.000 123.089 122.820 0.449 0.000 2.254 113 A HA 0.000 4.173 4.320 -0.245 0.000 0.244 113 A CA 0.000 52.289 52.037 0.421 0.000 0.836 113 A CB 0.000 19.256 19.000 0.427 0.000 0.831 113 A HN 0.000 nan 8.150 nan 0.000 0.486