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 2bf8_1_B DATA FIRST_RESID 21 DATA SEQUENCE YIKLKVIGQD SSEIHFKVKM TTHLKKLKES YCQRQGVPMN SLRFLFEGQR DATA SEQUENCE IADNHTPKEL GMEEEDVIEV YQEQTGG 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 21 Y HA 0.000 nan 4.550 nan 0.000 0.000 21 Y C 0.000 175.896 175.900 -0.007 0.000 0.000 21 Y CA 0.000 58.096 58.100 -0.006 0.000 0.000 21 Y CB 0.000 38.463 38.460 0.005 0.000 0.000 22 I N 2.068 122.730 120.570 0.153 0.000 2.680 22 I HA 0.224 4.394 4.170 -0.000 0.000 0.291 22 I C -0.814 175.350 176.117 0.080 0.000 1.244 22 I CA -1.003 60.339 61.300 0.070 0.000 1.042 22 I CB 2.162 40.160 38.000 -0.003 0.000 1.277 22 I HN 0.589 nan 8.210 nan 0.000 0.423 23 K N 6.606 127.042 120.400 0.060 0.000 2.350 23 K HA 0.618 4.938 4.320 -0.000 0.000 0.279 23 K C -1.565 175.049 176.600 0.023 0.000 1.027 23 K CA 0.199 56.518 56.287 0.054 0.000 0.969 23 K CB 0.628 33.141 32.500 0.022 0.000 0.954 23 K HN 0.565 nan 8.250 nan 0.000 0.474 24 L N 4.392 125.652 121.223 0.061 0.000 2.436 24 L HA 0.417 4.757 4.340 -0.000 0.000 0.268 24 L C -0.696 176.235 176.870 0.101 0.000 0.974 24 L CA -0.975 53.889 54.840 0.041 0.000 0.826 24 L CB 2.316 44.381 42.059 0.010 0.000 1.291 24 L HN 0.619 nan 8.230 nan 0.000 0.406 25 K N 2.591 123.010 120.400 0.032 0.000 2.211 25 K HA 0.528 4.848 4.320 -0.000 0.000 0.275 25 K C -0.929 175.764 176.600 0.154 0.000 1.024 25 K CA -0.608 55.716 56.287 0.061 0.000 0.887 25 K CB 2.111 34.574 32.500 -0.061 0.000 1.084 25 K HN 0.214 nan 8.250 nan 0.000 0.463 26 V N 5.197 125.284 119.914 0.289 0.000 2.370 26 V HA 0.300 4.420 4.120 -0.000 0.000 0.279 26 V C -0.128 176.067 176.094 0.170 0.000 1.029 26 V CA -0.840 61.577 62.300 0.196 0.000 0.870 26 V CB 0.799 32.747 31.823 0.209 0.000 0.984 26 V HN 0.601 nan 8.190 nan 0.000 0.451 27 I N 4.315 124.902 120.570 0.028 0.000 2.362 27 I HA 0.604 4.774 4.170 -0.000 0.000 0.289 27 I C 0.750 176.808 176.117 -0.098 0.000 0.994 27 I CA -0.093 61.211 61.300 0.007 0.000 1.158 27 I CB 1.117 39.112 38.000 -0.010 0.000 1.315 27 I HN 0.646 nan 8.210 nan 0.000 0.451 28 G N 3.582 112.364 108.800 -0.030 0.000 2.531 28 G HA2 0.284 4.244 3.960 -0.000 0.000 0.313 28 G HA3 0.284 4.244 3.960 -0.000 0.000 0.313 28 G C 0.380 175.232 174.900 -0.080 0.000 1.238 28 G CA -0.198 44.850 45.100 -0.087 0.000 0.994 28 G HN 0.600 nan 8.290 nan 0.000 0.493 29 Q N -0.555 119.201 119.800 -0.074 0.000 2.224 29 Q HA -0.097 4.243 4.340 -0.000 0.000 0.203 29 Q C 1.911 177.915 176.000 0.007 0.000 0.970 29 Q CA 2.325 58.116 55.803 -0.021 0.000 0.865 29 Q CB -0.116 28.638 28.738 0.026 0.000 0.922 29 Q HN 0.684 nan 8.270 nan 0.000 0.445 30 D N -1.330 119.078 120.400 0.012 0.000 2.263 30 D HA -0.092 4.548 4.640 -0.000 0.000 0.208 30 D C 0.252 176.564 176.300 0.021 0.000 0.971 30 D CA 1.127 55.139 54.000 0.020 0.000 0.867 30 D CB -0.201 40.614 40.800 0.025 0.000 0.929 30 D HN 0.153 nan 8.370 nan 0.000 0.492 31 S N -1.998 113.713 115.700 0.019 0.000 3.034 31 S HA -0.159 4.311 4.470 -0.000 0.000 0.273 31 S C 0.289 174.914 174.600 0.041 0.000 1.337 31 S CA 0.358 58.572 58.200 0.023 0.000 0.994 31 S CB -2.458 60.755 63.200 0.022 0.000 1.228 31 S HN 0.761 nan 8.310 nan 0.000 0.696 32 S N 1.440 117.171 115.700 0.053 0.000 2.568 32 S HA 0.441 4.911 4.470 -0.000 0.000 0.282 32 S C -0.235 174.433 174.600 0.112 0.000 1.338 32 S CA -0.209 58.036 58.200 0.075 0.000 1.045 32 S CB 0.667 63.917 63.200 0.084 0.000 0.873 32 S HN 0.394 nan 8.310 nan 0.000 0.516 33 E N 2.044 122.322 120.200 0.130 0.000 2.325 33 E HA 0.413 4.763 4.350 -0.000 0.000 0.248 33 E C -1.020 175.738 176.600 0.264 0.000 0.912 33 E CA -0.251 56.263 56.400 0.191 0.000 0.782 33 E CB 1.222 31.027 29.700 0.175 0.000 1.264 33 E HN 0.610 nan 8.360 nan 0.000 0.417 34 I N 2.594 123.356 120.570 0.321 0.000 2.404 34 I HA 0.300 4.470 4.170 -0.000 0.000 0.293 34 I C 0.140 176.438 176.117 0.301 0.000 0.992 34 I CA -0.715 60.734 61.300 0.248 0.000 1.149 34 I CB 1.287 39.419 38.000 0.220 0.000 1.315 34 I HN 0.410 nan 8.210 nan 0.000 0.446 35 H N 5.717 124.696 119.070 -0.153 0.000 2.467 35 H HA 0.490 5.046 4.556 -0.000 0.000 0.331 35 H C -1.317 173.827 175.328 -0.308 0.000 1.120 35 H CA -0.512 55.488 56.048 -0.080 0.000 1.270 35 H CB 1.733 31.459 29.762 -0.060 0.000 1.466 35 H HN 0.331 nan 8.280 nan 0.000 0.504 36 F N 1.250 121.290 119.950 0.150 0.000 2.547 36 F HA 0.221 4.748 4.527 -0.000 0.000 0.316 36 F C 0.177 176.024 175.800 0.079 0.000 1.121 36 F CA -0.936 57.128 58.000 0.106 0.000 0.911 36 F CB 1.775 40.830 39.000 0.092 0.000 1.179 36 F HN 0.283 nan 8.300 nan 0.000 0.443 37 K N 3.274 123.818 120.400 0.239 0.000 2.349 37 K HA 0.532 4.852 4.320 -0.000 0.000 0.288 37 K C -1.138 175.625 176.600 0.272 0.000 1.058 37 K CA -0.232 56.179 56.287 0.206 0.000 0.953 37 K CB 0.915 33.481 32.500 0.111 0.000 0.997 37 K HN 0.601 nan 8.250 nan 0.000 0.477 38 V N 2.977 123.048 119.914 0.261 0.000 2.709 38 V HA 0.417 4.537 4.120 -0.000 0.000 0.308 38 V C -0.983 175.131 176.094 0.034 0.000 1.062 38 V CA -1.046 61.356 62.300 0.170 0.000 0.901 38 V CB 1.723 33.568 31.823 0.037 0.000 1.003 38 V HN 0.796 nan 8.190 nan 0.000 0.425 39 K N 3.878 124.164 120.400 -0.190 0.000 2.270 39 K HA 0.274 4.594 4.320 -0.000 0.000 0.276 39 K C 0.857 177.229 176.600 -0.379 0.000 1.023 39 K CA -0.443 55.414 56.287 -0.716 0.000 0.955 39 K CB 1.409 33.479 32.500 -0.717 0.000 0.975 39 K HN 0.897 nan 8.250 nan 0.000 0.471 40 M N 2.096 121.468 119.600 -0.381 0.000 2.175 40 M HA -0.057 4.423 4.480 -0.000 0.000 0.264 40 M C 0.475 176.657 176.300 -0.198 0.000 1.063 40 M CA 1.891 57.054 55.300 -0.229 0.000 1.119 40 M CB 0.211 32.701 32.600 -0.183 0.000 1.377 40 M HN 0.573 nan 8.290 nan 0.000 0.415 41 T N 0.629 115.057 114.554 -0.210 0.000 3.278 41 T HA 0.337 4.687 4.350 -0.000 0.000 0.246 41 T C -0.473 174.105 174.700 -0.202 0.000 1.281 41 T CA -0.214 61.777 62.100 -0.182 0.000 1.281 41 T CB -0.390 68.392 68.868 -0.144 0.000 1.064 41 T HN 0.192 nan 8.240 nan 0.000 0.628 42 T N 1.807 116.233 114.554 -0.213 0.000 2.993 42 T HA 0.249 4.599 4.350 -0.000 0.000 0.312 42 T C -0.597 173.998 174.700 -0.174 0.000 1.115 42 T CA -0.726 61.261 62.100 -0.189 0.000 1.027 42 T CB 1.048 69.854 68.868 -0.104 0.000 1.116 42 T HN 0.364 nan 8.240 nan 0.000 0.464 43 H N 3.316 122.352 119.070 -0.057 0.000 3.140 43 H HA 0.031 4.587 4.556 -0.000 0.000 0.316 43 H C 1.148 176.431 175.328 -0.076 0.000 0.986 43 H CA 0.360 56.374 56.048 -0.057 0.000 1.397 43 H CB 0.764 30.495 29.762 -0.051 0.000 1.377 43 H HN 0.476 nan 8.280 nan 0.000 0.585 44 L N 3.080 124.316 121.223 0.021 0.000 2.551 44 L HA -0.152 4.188 4.340 -0.000 0.000 0.228 44 L C 2.449 179.246 176.870 -0.122 0.000 1.153 44 L CA 0.442 55.234 54.840 -0.080 0.000 0.851 44 L CB -0.228 41.772 42.059 -0.099 0.000 0.959 44 L HN 0.479 nan 8.230 nan 0.000 0.451 45 K N 1.613 121.985 120.400 -0.047 0.000 2.066 45 K HA -0.325 3.995 4.320 -0.000 0.000 0.221 45 K C 2.043 178.585 176.600 -0.097 0.000 1.056 45 K CA 2.351 58.595 56.287 -0.072 0.000 0.950 45 K CB -0.256 32.219 32.500 -0.041 0.000 0.726 45 K HN 0.048 nan 8.250 nan 0.000 0.456 46 K N 0.375 120.741 120.400 -0.057 0.000 2.009 46 K HA -0.107 4.213 4.320 -0.000 0.000 0.210 46 K C 2.031 178.572 176.600 -0.098 0.000 1.049 46 K CA 1.679 57.941 56.287 -0.042 0.000 0.929 46 K CB -0.851 31.652 32.500 0.004 0.000 0.714 46 K HN 0.279 nan 8.250 nan 0.000 0.440 47 L N 1.423 122.536 121.223 -0.184 0.000 1.990 47 L HA -0.216 4.124 4.340 -0.000 0.000 0.213 47 L C 1.748 178.343 176.870 -0.459 0.000 1.072 47 L CA 2.159 56.773 54.840 -0.375 0.000 0.755 47 L CB -1.079 40.713 42.059 -0.445 0.000 0.889 47 L HN 0.291 nan 8.230 nan 0.000 0.432 48 K N -0.202 119.872 120.400 -0.542 0.000 2.103 48 K HA -0.206 4.114 4.320 -0.000 0.000 0.207 48 K C 1.912 178.368 176.600 -0.241 0.000 1.048 48 K CA 1.937 57.753 56.287 -0.785 0.000 0.930 48 K CB -0.112 31.896 32.500 -0.819 0.000 0.716 48 K HN 0.689 nan 8.250 nan 0.000 0.444 49 E N 0.240 120.370 120.200 -0.118 0.000 2.076 49 E HA -0.130 4.220 4.350 -0.000 0.000 0.190 49 E C 2.067 178.709 176.600 0.070 0.000 0.979 49 E CA 1.249 57.653 56.400 0.007 0.000 0.807 49 E CB -0.257 29.443 29.700 0.000 0.000 0.761 49 E HN 0.071 nan 8.360 nan 0.000 0.454 50 S N 0.041 115.781 115.700 0.067 0.000 2.370 50 S HA -0.253 4.217 4.470 -0.000 0.000 0.226 50 S C 1.909 176.672 174.600 0.271 0.000 1.033 50 S CA 1.286 59.585 58.200 0.165 0.000 1.011 50 S CB -0.586 62.748 63.200 0.223 0.000 0.852 50 S HN 0.543 nan 8.310 nan 0.000 0.457 51 Y N 1.297 121.688 120.300 0.151 0.000 2.114 51 Y HA -0.171 4.379 4.550 -0.000 0.000 0.284 51 Y C 2.767 178.815 175.900 0.246 0.000 1.143 51 Y CA 1.851 60.130 58.100 0.298 0.000 1.135 51 Y CB -0.936 37.683 38.460 0.265 0.000 0.980 51 Y HN 0.401 nan 8.280 nan 0.000 0.499 52 C N 0.444 119.984 119.300 0.401 0.000 2.411 52 C HA -0.226 4.234 4.460 -0.000 0.000 0.279 52 C C 2.641 177.696 174.990 0.109 0.000 1.288 52 C CA 1.451 60.627 59.018 0.264 0.000 1.764 52 C CB -1.191 26.704 27.740 0.259 0.000 1.974 52 C HN 0.641 nan 8.230 nan 0.000 0.498 53 Q N -0.122 119.736 119.800 0.097 0.000 2.079 53 Q HA -0.163 4.177 4.340 -0.000 0.000 0.200 53 Q C 2.546 178.557 176.000 0.018 0.000 0.974 53 Q CA 1.102 56.939 55.803 0.056 0.000 0.840 53 Q CB -0.258 28.518 28.738 0.063 0.000 0.898 53 Q HN 0.607 nan 8.270 nan 0.000 0.430 54 R N 0.319 120.820 120.500 0.001 0.000 2.091 54 R HA -0.157 4.183 4.340 -0.000 0.000 0.238 54 R C 1.539 177.779 176.300 -0.100 0.000 1.136 54 R CA 1.261 57.327 56.100 -0.057 0.000 0.959 54 R CB 0.211 30.459 30.300 -0.087 0.000 0.856 54 R HN 0.234 nan 8.270 nan 0.000 0.437 55 Q N -1.043 118.674 119.800 -0.139 0.000 2.360 55 Q HA 0.108 4.448 4.340 -0.000 0.000 0.202 55 Q C 0.840 176.820 176.000 -0.033 0.000 0.915 55 Q CA 0.753 56.486 55.803 -0.117 0.000 0.943 55 Q CB 1.125 29.755 28.738 -0.179 0.000 1.064 55 Q HN 0.607 nan 8.270 nan 0.000 0.511 56 G N 1.271 110.065 108.800 -0.011 0.000 2.179 56 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.257 56 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.257 56 G C 0.361 175.277 174.900 0.026 0.000 1.010 56 G CA 0.633 45.739 45.100 0.009 0.000 0.736 56 G HN 0.355 nan 8.290 nan 0.000 0.513 57 V N -3.344 116.597 119.914 0.045 0.000 2.881 57 V HA 0.927 5.047 4.120 -0.000 0.000 0.316 57 V C -2.016 174.123 176.094 0.076 0.000 1.070 57 V CA -2.896 59.440 62.300 0.060 0.000 0.976 57 V CB 1.918 33.786 31.823 0.074 0.000 1.038 57 V HN 0.038 nan 8.190 nan 0.000 0.446 58 P HA 0.312 nan 4.420 nan 0.000 0.271 58 P C -0.384 176.973 177.300 0.096 0.000 1.218 58 P CA -0.359 62.782 63.100 0.069 0.000 0.780 58 P CB 0.449 32.182 31.700 0.054 0.000 0.901 59 M N 2.508 122.165 119.600 0.095 0.000 2.241 59 M HA 0.095 4.575 4.480 -0.000 0.000 0.335 59 M C 0.481 176.840 176.300 0.098 0.000 1.122 59 M CA 0.622 55.994 55.300 0.121 0.000 1.164 59 M CB -0.248 32.412 32.600 0.100 0.000 1.459 59 M HN 0.519 nan 8.290 nan 0.000 0.461 60 N N -1.087 117.684 118.700 0.119 0.000 2.980 60 N HA -0.219 4.521 4.740 -0.000 0.000 0.219 60 N C 0.635 176.199 175.510 0.089 0.000 0.883 60 N CA 0.908 54.015 53.050 0.095 0.000 1.018 60 N CB -1.265 37.260 38.487 0.064 0.000 1.041 60 N HN 0.782 nan 8.380 nan 0.000 0.592 61 S N -0.008 115.751 115.700 0.098 0.000 2.478 61 S HA 0.230 4.700 4.470 -0.000 0.000 0.222 61 S C 0.513 175.156 174.600 0.071 0.000 1.008 61 S CA -0.032 58.214 58.200 0.077 0.000 0.928 61 S CB 0.429 63.673 63.200 0.073 0.000 0.781 61 S HN 0.286 nan 8.310 nan 0.000 0.518 62 L N 2.183 123.463 121.223 0.095 0.000 2.354 62 L HA 0.622 4.962 4.340 -0.000 0.000 0.269 62 L C -0.156 176.731 176.870 0.029 0.000 1.005 62 L CA -1.127 53.710 54.840 -0.005 0.000 0.819 62 L CB 2.030 44.017 42.059 -0.121 0.000 1.311 62 L HN 0.273 nan 8.230 nan 0.000 0.423 63 R N 0.807 121.261 120.500 -0.077 0.000 2.732 63 R HA 0.745 5.085 4.340 -0.000 0.000 0.278 63 R C -1.741 174.440 176.300 -0.198 0.000 0.976 63 R CA -0.625 55.502 56.100 0.045 0.000 0.963 63 R CB 1.563 31.926 30.300 0.104 0.000 1.150 63 R HN 0.215 nan 8.270 nan 0.000 0.478 64 F N 1.907 121.870 119.950 0.022 0.000 2.493 64 F HA 0.478 5.005 4.527 0.000 0.000 0.329 64 F C -0.299 175.524 175.800 0.038 0.000 1.126 64 F CA -0.854 57.129 58.000 -0.028 0.000 0.937 64 F CB 1.871 40.817 39.000 -0.089 0.000 1.146 64 F HN 0.179 nan 8.300 nan 0.000 0.442 65 L N 3.600 124.938 121.223 0.191 0.000 2.342 65 L HA 0.559 4.899 4.340 -0.000 0.000 0.271 65 L C -1.300 175.696 176.870 0.211 0.000 1.008 65 L CA -0.947 54.004 54.840 0.184 0.000 0.818 65 L CB 2.321 44.496 42.059 0.194 0.000 1.296 65 L HN 0.496 nan 8.230 nan 0.000 0.427 66 F N 1.844 121.801 119.950 0.011 0.000 2.539 66 F HA 0.315 4.842 4.527 -0.000 0.000 0.318 66 F C 0.387 176.176 175.800 -0.017 0.000 1.135 66 F CA -0.679 57.312 58.000 -0.015 0.000 0.915 66 F CB 1.119 40.091 39.000 -0.046 0.000 1.176 66 F HN 0.692 nan 8.300 nan 0.000 0.440 67 E N 3.793 123.602 120.200 -0.652 0.000 2.328 67 E HA -0.246 4.104 4.350 -0.000 0.000 0.233 67 E C 1.004 177.476 176.600 -0.213 0.000 1.219 67 E CA 0.833 56.930 56.400 -0.504 0.000 0.717 67 E CB -1.589 27.700 29.700 -0.685 0.000 1.210 67 E HN 1.357 nan 8.360 nan 0.000 0.381 68 G N 0.168 108.907 108.800 -0.102 0.000 2.160 68 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.251 68 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.251 68 G C -0.020 174.870 174.900 -0.016 0.000 1.008 68 G CA 0.835 45.915 45.100 -0.034 0.000 0.724 68 G HN 0.359 nan 8.290 nan 0.000 0.514 69 Q N -0.589 119.210 119.800 -0.002 0.000 2.305 69 Q HA 0.371 4.711 4.340 -0.000 0.000 0.271 69 Q C 0.302 176.339 176.000 0.062 0.000 1.046 69 Q CA -1.069 54.747 55.803 0.021 0.000 0.798 69 Q CB 1.878 30.615 28.738 -0.001 0.000 1.286 69 Q HN 0.626 nan 8.270 nan 0.000 0.435 70 R N 1.807 122.356 120.500 0.081 0.000 2.489 70 R HA 0.238 4.578 4.340 -0.000 0.000 0.287 70 R C 0.087 176.461 176.300 0.122 0.000 1.053 70 R CA -0.514 55.659 56.100 0.121 0.000 1.036 70 R CB 0.230 30.606 30.300 0.127 0.000 0.966 70 R HN 0.375 nan 8.270 nan 0.000 0.432 71 I N 1.568 122.218 120.570 0.133 0.000 2.993 71 I HA 0.108 4.278 4.170 -0.000 0.000 0.286 71 I C 0.804 177.075 176.117 0.258 0.000 1.215 71 I CA -0.041 61.332 61.300 0.123 0.000 1.393 71 I CB -0.168 37.868 38.000 0.059 0.000 1.371 71 I HN 0.897 nan 8.210 nan 0.000 0.602 72 A N 3.273 126.379 122.820 0.477 0.000 2.387 72 A HA 0.527 4.846 4.320 -0.000 0.000 0.303 72 A C 0.494 178.135 177.584 0.094 0.000 1.145 72 A CA -0.507 51.656 52.037 0.211 0.000 0.801 72 A CB 0.912 19.943 19.000 0.052 0.000 1.342 72 A HN 0.656 nan 8.150 nan 0.000 0.440 73 D N 0.532 120.941 120.400 0.015 0.000 2.144 73 D HA -0.144 4.496 4.640 -0.000 0.000 0.200 73 D C 1.585 177.913 176.300 0.046 0.000 0.978 73 D CA 1.939 55.934 54.000 -0.008 0.000 0.833 73 D CB -0.037 40.733 40.800 -0.051 0.000 0.961 73 D HN 0.657 nan 8.370 nan 0.000 0.470 74 N N 0.284 118.995 118.700 0.017 0.000 2.331 74 N HA -0.145 4.595 4.740 -0.000 0.000 0.180 74 N C 0.321 175.906 175.510 0.126 0.000 1.019 74 N CA 0.377 53.515 53.050 0.147 0.000 0.881 74 N CB -0.972 37.512 38.487 -0.005 0.000 0.972 74 N HN 0.302 nan 8.380 nan 0.000 0.435 75 H N 0.075 119.186 119.070 0.067 0.000 2.948 75 H HA 0.144 4.700 4.556 -0.000 0.000 0.351 75 H C 0.736 176.030 175.328 -0.057 0.000 1.079 75 H CA 1.016 57.063 56.048 -0.003 0.000 1.407 75 H CB 0.620 30.376 29.762 -0.010 0.000 1.373 75 H HN 0.227 nan 8.280 nan 0.000 0.605 76 T N 0.826 115.407 114.554 0.045 0.000 2.901 76 T HA 0.246 4.596 4.350 -0.000 0.000 0.293 76 T C -2.165 172.477 174.700 -0.096 0.000 1.084 76 T CA -2.289 59.763 62.100 -0.080 0.000 1.008 76 T CB 1.585 70.347 68.868 -0.177 0.000 1.170 76 T HN 0.270 nan 8.240 nan 0.000 0.509 77 P HA 0.043 nan 4.420 nan 0.000 0.223 77 P C 1.328 178.551 177.300 -0.129 0.000 1.151 77 P CA 0.553 63.550 63.100 -0.170 0.000 0.787 77 P CB 0.101 31.694 31.700 -0.178 0.000 0.788 78 K N 1.789 122.121 120.400 -0.114 0.000 2.000 78 K HA -0.186 4.134 4.320 -0.000 0.000 0.218 78 K C 1.097 177.663 176.600 -0.058 0.000 1.053 78 K CA 1.564 57.799 56.287 -0.087 0.000 0.946 78 K CB -1.089 31.356 32.500 -0.092 0.000 0.723 78 K HN 0.304 nan 8.250 nan 0.000 0.446 79 E N 0.446 120.623 120.200 -0.039 0.000 2.605 79 E HA -0.005 4.345 4.350 -0.000 0.000 0.255 79 E C 0.867 177.455 176.600 -0.020 0.000 1.369 79 E CA 0.377 56.776 56.400 -0.002 0.000 1.017 79 E CB 0.197 29.926 29.700 0.049 0.000 1.086 79 E HN 0.268 nan 8.360 nan 0.000 0.605 80 L N -1.603 119.625 121.223 0.007 0.000 5.308 80 L HA -0.325 4.015 4.340 -0.000 0.000 0.421 80 L C 1.258 178.180 176.870 0.086 0.000 0.927 80 L CA 0.914 55.770 54.840 0.026 0.000 1.529 80 L CB -2.151 39.864 42.059 -0.073 0.000 1.599 80 L HN 1.036 nan 8.230 nan 0.000 0.629 81 G N 0.002 108.814 108.800 0.021 0.000 2.176 81 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.252 81 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.252 81 G C 0.161 175.073 174.900 0.020 0.000 1.024 81 G CA 0.618 45.742 45.100 0.039 0.000 0.755 81 G HN 0.328 nan 8.290 nan 0.000 0.507 82 M N 0.378 119.903 119.600 -0.125 0.000 2.219 82 M HA 0.297 4.777 4.480 -0.000 0.000 0.353 82 M C 0.831 177.048 176.300 -0.138 0.000 1.304 82 M CA 0.698 55.828 55.300 -0.283 0.000 1.115 82 M CB 0.464 32.768 32.600 -0.494 0.000 1.664 82 M HN 0.369 nan 8.290 nan 0.000 0.459 83 E N 1.092 121.245 120.200 -0.079 0.000 2.390 83 E HA 0.244 4.594 4.350 -0.000 0.000 0.249 83 E C -0.969 175.614 176.600 -0.029 0.000 0.981 83 E CA -0.887 55.498 56.400 -0.025 0.000 0.860 83 E CB 0.949 30.664 29.700 0.025 0.000 1.278 83 E HN 0.463 nan 8.360 nan 0.000 0.416 84 E N 1.055 121.251 120.200 -0.006 0.000 2.413 84 E HA -0.102 4.248 4.350 -0.000 0.000 0.263 84 E C -0.372 176.229 176.600 0.002 0.000 1.015 84 E CA 0.432 56.832 56.400 -0.000 0.000 0.916 84 E CB 0.239 29.945 29.700 0.009 0.000 0.947 84 E HN 0.441 nan 8.360 nan 0.000 0.440 85 E N 0.849 121.043 120.200 -0.010 0.000 3.680 85 E HA -0.249 4.101 4.350 -0.000 0.000 0.309 85 E C -0.595 176.005 176.600 0.001 0.000 0.793 85 E CA 1.279 57.666 56.400 -0.021 0.000 1.083 85 E CB -1.151 28.544 29.700 -0.009 0.000 1.548 85 E HN 0.633 nan 8.360 nan 0.000 0.456 86 D N 0.046 120.458 120.400 0.020 0.000 2.400 86 D HA 0.186 4.826 4.640 -0.000 0.000 0.238 86 D C 0.112 176.460 176.300 0.079 0.000 1.157 86 D CA 0.141 54.192 54.000 0.084 0.000 0.889 86 D CB 0.973 41.828 40.800 0.092 0.000 1.199 86 D HN -0.190 nan 8.370 nan 0.000 0.436 87 V N 3.118 123.130 119.914 0.163 0.000 2.547 87 V HA 0.413 4.533 4.120 -0.000 0.000 0.299 87 V C 0.293 176.504 176.094 0.195 0.000 1.040 87 V CA -0.776 61.601 62.300 0.127 0.000 0.913 87 V CB 1.725 33.605 31.823 0.094 0.000 0.992 87 V HN 0.399 nan 8.190 nan 0.000 0.449 88 I N 2.695 123.334 120.570 0.114 0.000 2.465 88 I HA 0.587 4.757 4.170 -0.000 0.000 0.291 88 I C -0.292 175.832 176.117 0.011 0.000 1.014 88 I CA -0.294 61.076 61.300 0.116 0.000 1.093 88 I CB 1.859 39.912 38.000 0.089 0.000 1.267 88 I HN 0.651 nan 8.210 nan 0.000 0.431 89 E N 6.089 126.274 120.200 -0.025 0.000 2.174 89 E HA 0.383 4.733 4.350 -0.000 0.000 0.282 89 E C -1.153 175.199 176.600 -0.413 0.000 0.992 89 E CA -0.555 55.712 56.400 -0.222 0.000 0.803 89 E CB 2.380 31.987 29.700 -0.155 0.000 1.090 89 E HN 0.478 nan 8.360 nan 0.000 0.396 90 V N 5.240 124.766 119.914 -0.647 0.000 2.513 90 V HA 0.472 4.592 4.120 -0.000 0.000 0.299 90 V C -1.613 173.994 176.094 -0.812 0.000 1.035 90 V CA -0.380 61.437 62.300 -0.805 0.000 0.889 90 V CB 0.565 31.741 31.823 -1.078 0.000 0.988 90 V HN 0.584 nan 8.190 nan 0.000 0.440 91 Y N 3.225 123.335 120.300 -0.316 0.000 2.545 91 Y HA 0.501 5.051 4.550 -0.000 0.000 0.348 91 Y C 0.284 176.090 175.900 -0.157 0.000 1.002 91 Y CA -0.726 57.270 58.100 -0.172 0.000 1.039 91 Y CB 1.846 40.240 38.460 -0.110 0.000 1.271 91 Y HN 0.527 nan 8.280 nan 0.000 0.467 92 Q N 1.725 121.578 119.800 0.089 0.000 2.373 92 Q HA 0.110 4.450 4.340 -0.000 0.000 0.255 92 Q C -0.628 175.403 176.000 0.052 0.000 0.980 92 Q CA -0.334 55.499 55.803 0.049 0.000 0.882 92 Q CB 0.747 29.515 28.738 0.049 0.000 1.249 92 Q HN 0.491 nan 8.270 nan 0.000 0.438 93 E N 2.027 122.250 120.200 0.038 0.000 2.266 93 E HA -0.004 4.346 4.350 -0.000 0.000 0.277 93 E C 0.309 176.923 176.600 0.024 0.000 1.018 93 E CA -0.091 56.327 56.400 0.031 0.000 0.840 93 E CB 1.344 31.067 29.700 0.039 0.000 1.082 93 E HN 0.655 nan 8.360 nan 0.000 0.395 94 Q N 1.069 120.877 119.800 0.014 0.000 2.014 94 Q HA -0.204 4.135 4.340 -0.000 0.000 0.207 94 Q C 1.902 177.910 176.000 0.014 0.000 0.993 94 Q CA 2.890 58.698 55.803 0.010 0.000 0.850 94 Q CB -0.214 28.525 28.738 0.002 0.000 0.916 94 Q HN 0.781 nan 8.270 nan 0.000 0.417 95 T N -2.811 111.752 114.554 0.015 0.000 2.714 95 T HA -0.200 4.150 4.350 -0.000 0.000 0.268 95 T C 1.482 176.195 174.700 0.022 0.000 1.036 95 T CA 1.610 63.721 62.100 0.018 0.000 1.148 95 T CB -0.890 67.991 68.868 0.020 0.000 0.856 95 T HN 0.649 nan 8.240 nan 0.000 0.462 96 G N 1.421 110.237 108.800 0.027 0.000 2.153 96 G HA2 0.212 4.172 3.960 -0.000 0.000 0.252 96 G HA3 0.212 4.172 3.960 -0.000 0.000 0.252 96 G C 1.044 175.965 174.900 0.037 0.000 0.994 96 G CA 0.442 45.561 45.100 0.032 0.000 0.698 96 G HN 1.898 nan 8.290 nan 0.000 0.521 97 G N 0.000 108.822 108.800 0.037 0.000 0.000 97 G HA2 0.000 3.960 3.960 -0.000 0.000 0.000 97 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 97 G CA 0.000 45.123 45.100 0.038 0.000 0.000 97 G HN 0.000 nan 8.290 nan 0.000 0.000