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 1z5s_1_B DATA FIRST_RESID 20 DATA SEQUENCE EYIKLKVIGQ DSSEIHFKVK MTTHLKKLKE SYCQRQGVPM NSLRFLFEGQ DATA SEQUENCE RIADNHTPKE LGMEEEDVIE VYQEQTGG 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 20 E HA 0.000 nan 4.350 nan 0.000 0.000 20 E C 0.000 176.252 176.600 -0.580 0.000 0.000 20 E CA 0.000 56.161 56.400 -0.399 0.000 0.000 20 E CB 0.000 29.569 29.700 -0.218 0.000 0.000 21 Y N 1.153 121.453 120.300 -0.000 0.000 2.354 21 Y HA 0.567 5.117 4.550 0.000 0.000 0.330 21 Y C -0.212 175.687 175.900 -0.001 0.000 1.011 21 Y CA -0.863 57.238 58.100 0.002 0.000 1.099 21 Y CB 1.454 39.918 38.460 0.006 0.000 1.179 21 Y HN 0.183 nan 8.280 nan 0.000 0.442 22 I N 0.539 121.205 120.570 0.160 0.000 2.468 22 I HA 0.546 4.716 4.170 0.000 0.000 0.285 22 I C -0.725 175.433 176.117 0.068 0.000 1.039 22 I CA -1.190 60.158 61.300 0.080 0.000 1.074 22 I CB 1.992 40.011 38.000 0.031 0.000 1.228 22 I HN 0.436 nan 8.210 nan 0.000 0.436 23 K N 7.039 127.461 120.400 0.037 0.000 2.379 23 K HA 0.473 4.794 4.320 0.000 0.000 0.284 23 K C -1.285 175.299 176.600 -0.027 0.000 1.044 23 K CA -0.261 56.029 56.287 0.005 0.000 0.974 23 K CB 0.745 33.217 32.500 -0.048 0.000 0.962 23 K HN 0.735 nan 8.250 nan 0.000 0.474 24 L N 4.150 125.383 121.223 0.017 0.000 2.330 24 L HA 0.437 4.777 4.340 0.000 0.000 0.271 24 L C -0.102 176.772 176.870 0.007 0.000 1.013 24 L CA -0.932 53.922 54.840 0.024 0.000 0.816 24 L CB 1.806 43.921 42.059 0.094 0.000 1.287 24 L HN 0.538 nan 8.230 nan 0.000 0.435 25 K N 1.971 122.383 120.400 0.020 0.000 2.464 25 K HA 0.386 4.706 4.320 0.000 0.000 0.252 25 K C -1.245 175.461 176.600 0.176 0.000 1.000 25 K CA -0.483 55.861 56.287 0.095 0.000 0.951 25 K CB 1.792 34.316 32.500 0.041 0.000 1.183 25 K HN 0.255 nan 8.250 nan 0.000 0.445 26 V N 5.842 125.902 119.914 0.243 0.000 2.339 26 V HA 0.241 4.361 4.120 0.000 0.000 0.261 26 V C 0.236 176.442 176.094 0.186 0.000 1.058 26 V CA -0.396 62.052 62.300 0.247 0.000 0.897 26 V CB 0.191 32.270 31.823 0.427 0.000 1.052 26 V HN 0.623 nan 8.190 nan 0.000 0.480 27 I N 4.630 125.261 120.570 0.101 0.000 2.304 27 I HA 0.448 4.618 4.170 0.000 0.000 0.291 27 I C 1.230 177.325 176.117 -0.037 0.000 1.018 27 I CA 0.059 61.389 61.300 0.050 0.000 1.260 27 I CB 1.375 39.394 38.000 0.032 0.000 1.390 27 I HN 0.672 nan 8.210 nan 0.000 0.475 28 G N 3.953 112.749 108.800 -0.007 0.000 2.489 28 G HA2 0.125 4.085 3.960 0.000 0.000 0.271 28 G HA3 0.125 4.085 3.960 0.000 0.000 0.271 28 G C 0.017 174.814 174.900 -0.173 0.000 1.427 28 G CA -0.064 44.986 45.100 -0.085 0.000 1.057 28 G HN 0.511 nan 8.290 nan 0.000 0.532 29 Q N 0.239 119.926 119.800 -0.188 0.000 2.263 29 Q HA 0.260 4.600 4.340 0.000 0.000 0.337 29 Q C -0.736 175.209 176.000 -0.092 0.000 0.906 29 Q CA -0.097 55.587 55.803 -0.198 0.000 1.124 29 Q CB 0.195 28.763 28.738 -0.283 0.000 1.255 29 Q HN 0.597 nan 8.270 nan 0.000 0.435 30 D N -3.484 116.880 120.400 -0.059 0.000 3.048 30 D HA 0.065 4.705 4.640 0.000 0.000 0.290 30 D C -0.078 176.207 176.300 -0.024 0.000 1.667 30 D CA 0.475 54.456 54.000 -0.032 0.000 0.835 30 D CB -0.779 40.008 40.800 -0.021 0.000 1.438 30 D HN -0.014 nan 8.370 nan 0.000 0.463 31 S N -0.888 114.796 115.700 -0.027 0.000 3.228 31 S HA -0.236 4.234 4.470 0.000 0.000 0.282 31 S C 0.056 174.646 174.600 -0.017 0.000 1.286 31 S CA 0.866 59.053 58.200 -0.021 0.000 1.066 31 S CB -1.863 61.325 63.200 -0.020 0.000 1.277 31 S HN 0.716 nan 8.310 nan 0.000 0.661 32 S N 1.349 117.046 115.700 -0.005 0.000 2.411 32 S HA 0.453 4.923 4.470 0.000 0.000 0.304 32 S C -0.411 174.210 174.600 0.035 0.000 1.098 32 S CA -0.081 58.123 58.200 0.007 0.000 1.068 32 S CB 0.579 63.798 63.200 0.032 0.000 1.032 32 S HN 0.561 nan 8.310 nan 0.000 0.511 33 E N 4.740 124.933 120.200 -0.012 0.000 2.179 33 E HA 0.595 4.945 4.350 0.000 0.000 0.275 33 E C -1.008 175.541 176.600 -0.085 0.000 0.945 33 E CA -0.646 55.746 56.400 -0.013 0.000 0.792 33 E CB 0.884 30.553 29.700 -0.051 0.000 1.125 33 E HN 0.662 nan 8.360 nan 0.000 0.397 34 I N 3.267 123.813 120.570 -0.039 0.000 2.656 34 I HA 0.255 4.425 4.170 0.000 0.000 0.292 34 I C -0.846 175.149 176.117 -0.204 0.000 1.144 34 I CA -0.690 60.481 61.300 -0.215 0.000 1.038 34 I CB 2.130 39.999 38.000 -0.218 0.000 1.244 34 I HN 0.580 nan 8.210 nan 0.000 0.420 35 H N 5.346 124.153 119.070 -0.439 0.000 2.459 35 H HA 0.542 5.098 4.556 0.000 0.000 0.332 35 H C -1.366 173.678 175.328 -0.474 0.000 1.094 35 H CA -0.653 55.195 56.048 -0.333 0.000 1.224 35 H CB 1.746 31.416 29.762 -0.152 0.000 1.449 35 H HN 0.271 nan 8.280 nan 0.000 0.484 36 F N 1.494 121.532 119.950 0.147 0.000 2.551 36 F HA 0.361 4.888 4.527 0.000 0.000 0.316 36 F C 0.043 175.870 175.800 0.045 0.000 1.089 36 F CA -0.945 57.106 58.000 0.086 0.000 0.915 36 F CB 1.768 40.816 39.000 0.081 0.000 1.186 36 F HN 0.248 nan 8.300 nan 0.000 0.456 37 K N 2.467 123.013 120.400 0.244 0.000 2.293 37 K HA 0.730 5.050 4.320 0.000 0.000 0.267 37 K C -1.389 175.327 176.600 0.194 0.000 1.010 37 K CA -0.526 55.850 56.287 0.148 0.000 0.875 37 K CB 1.835 34.352 32.500 0.027 0.000 1.106 37 K HN 0.399 nan 8.250 nan 0.000 0.450 38 V N 2.817 122.851 119.914 0.201 0.000 2.876 38 V HA 0.322 4.442 4.120 0.000 0.000 0.312 38 V C -0.502 175.683 176.094 0.151 0.000 1.085 38 V CA -1.222 61.175 62.300 0.162 0.000 0.945 38 V CB 2.083 33.939 31.823 0.055 0.000 1.017 38 V HN 0.637 nan 8.190 nan 0.000 0.428 39 K N 3.028 123.469 120.400 0.068 0.000 2.297 39 K HA 0.388 4.708 4.320 0.000 0.000 0.286 39 K C 0.568 177.127 176.600 -0.069 0.000 1.053 39 K CA -0.168 56.058 56.287 -0.101 0.000 0.940 39 K CB 0.778 33.193 32.500 -0.142 0.000 1.019 39 K HN 0.610 nan 8.250 nan 0.000 0.475 40 M N 2.195 121.744 119.600 -0.084 0.000 2.793 40 M HA -0.060 4.420 4.480 0.000 0.000 0.215 40 M C 0.261 176.539 176.300 -0.036 0.000 1.087 40 M CA 0.921 56.191 55.300 -0.050 0.000 1.033 40 M CB -0.494 32.078 32.600 -0.048 0.000 1.760 40 M HN 0.537 nan 8.290 nan 0.000 0.514 41 T N -1.885 112.645 114.554 -0.041 0.000 3.016 41 T HA 0.065 4.415 4.350 0.000 0.000 0.271 41 T C 0.777 175.485 174.700 0.013 0.000 0.968 41 T CA 0.011 62.101 62.100 -0.015 0.000 0.891 41 T CB 0.381 69.223 68.868 -0.044 0.000 1.149 41 T HN 0.489 nan 8.240 nan 0.000 0.524 42 T N 0.727 115.277 114.554 -0.006 0.000 2.882 42 T HA 0.405 4.755 4.350 0.000 0.000 0.287 42 T C -0.273 174.473 174.700 0.077 0.000 0.992 42 T CA -0.666 61.418 62.100 -0.027 0.000 1.076 42 T CB 0.398 69.228 68.868 -0.063 0.000 0.961 42 T HN 0.365 nan 8.240 nan 0.000 0.490 43 H N 2.118 121.159 119.070 -0.048 0.000 2.886 43 H HA 0.111 4.667 4.556 0.000 0.000 0.329 43 H C 1.159 176.442 175.328 -0.075 0.000 1.044 43 H CA -0.782 55.237 56.048 -0.048 0.000 1.456 43 H CB 0.729 30.463 29.762 -0.046 0.000 1.464 43 H HN 0.491 nan 8.280 nan 0.000 0.573 44 L N 2.909 124.161 121.223 0.047 0.000 2.263 44 L HA -0.238 4.102 4.340 0.000 0.000 0.216 44 L C 2.622 179.415 176.870 -0.127 0.000 1.111 44 L CA 1.185 55.984 54.840 -0.068 0.000 0.773 44 L CB -0.315 41.695 42.059 -0.082 0.000 0.906 44 L HN 0.679 nan 8.230 nan 0.000 0.439 45 K N 0.335 120.702 120.400 -0.055 0.000 2.074 45 K HA -0.234 4.086 4.320 0.000 0.000 0.209 45 K C 2.092 178.612 176.600 -0.132 0.000 1.048 45 K CA 1.296 57.528 56.287 -0.092 0.000 0.926 45 K CB 0.137 32.632 32.500 -0.009 0.000 0.713 45 K HN 0.125 nan 8.250 nan 0.000 0.444 46 K N 1.075 121.413 120.400 -0.104 0.000 2.074 46 K HA -0.194 4.126 4.320 0.000 0.000 0.209 46 K C 2.168 178.638 176.600 -0.217 0.000 1.048 46 K CA 1.284 57.491 56.287 -0.132 0.000 0.926 46 K CB -0.650 31.778 32.500 -0.119 0.000 0.713 46 K HN 0.328 nan 8.250 nan 0.000 0.444 47 L N 1.359 122.409 121.223 -0.288 0.000 1.976 47 L HA -0.221 4.119 4.340 0.000 0.000 0.209 47 L C 2.715 179.303 176.870 -0.470 0.000 1.071 47 L CA 1.667 56.219 54.840 -0.481 0.000 0.746 47 L CB -0.330 41.473 42.059 -0.428 0.000 0.890 47 L HN 0.163 nan 8.230 nan 0.000 0.432 48 K N 0.111 120.205 120.400 -0.509 0.000 2.001 48 K HA -0.307 4.013 4.320 0.000 0.000 0.223 48 K C 1.780 178.244 176.600 -0.227 0.000 1.055 48 K CA 2.575 58.443 56.287 -0.700 0.000 0.965 48 K CB -0.362 31.734 32.500 -0.673 0.000 0.730 48 K HN 0.460 nan 8.250 nan 0.000 0.449 49 E N 0.253 120.368 120.200 -0.141 0.000 2.086 49 E HA -0.284 4.066 4.350 0.000 0.000 0.205 49 E C 2.192 178.804 176.600 0.020 0.000 1.027 49 E CA 1.734 58.118 56.400 -0.026 0.000 0.830 49 E CB -0.356 29.320 29.700 -0.040 0.000 0.751 49 E HN 0.393 nan 8.360 nan 0.000 0.456 50 S N -0.042 115.631 115.700 -0.045 0.000 2.368 50 S HA -0.288 4.182 4.470 0.000 0.000 0.226 50 S C 1.853 176.531 174.600 0.130 0.000 1.044 50 S CA 1.703 59.901 58.200 -0.004 0.000 1.062 50 S CB -0.537 62.581 63.200 -0.136 0.000 0.931 50 S HN 0.395 nan 8.310 nan 0.000 0.440 51 Y N 1.664 122.009 120.300 0.075 0.000 1.977 51 Y HA -0.340 4.210 4.550 0.000 0.000 0.264 51 Y C 2.864 178.889 175.900 0.209 0.000 1.167 51 Y CA 2.060 60.328 58.100 0.280 0.000 1.102 51 Y CB -1.159 37.545 38.460 0.407 0.000 0.948 51 Y HN 0.465 nan 8.280 nan 0.000 0.489 52 C N 0.263 119.801 119.300 0.397 0.000 2.363 52 C HA -0.327 4.133 4.460 0.000 0.000 0.274 52 C C 2.679 177.735 174.990 0.109 0.000 1.183 52 C CA 1.814 60.986 59.018 0.255 0.000 1.771 52 C CB -1.737 26.149 27.740 0.243 0.000 2.059 52 C HN 0.802 nan 8.230 nan 0.000 0.455 53 Q N 1.340 121.191 119.800 0.084 0.000 2.172 53 Q HA -0.111 4.229 4.340 0.000 0.000 0.200 53 Q C 1.848 177.860 176.000 0.020 0.000 0.964 53 Q CA 1.525 57.355 55.803 0.045 0.000 0.855 53 Q CB -0.527 28.234 28.738 0.039 0.000 0.918 53 Q HN 0.517 nan 8.270 nan 0.000 0.444 54 R N -0.170 120.339 120.500 0.016 0.000 2.346 54 R HA 0.087 4.427 4.340 0.000 0.000 0.225 54 R C 0.621 176.872 176.300 -0.082 0.000 0.987 54 R CA 0.640 56.732 56.100 -0.013 0.000 1.106 54 R CB -0.020 30.297 30.300 0.027 0.000 1.090 54 R HN 0.392 nan 8.270 nan 0.000 0.502 55 Q N -1.575 118.180 119.800 -0.076 0.000 2.043 55 Q HA 0.258 4.598 4.340 0.000 0.000 0.219 55 Q C 0.079 176.061 176.000 -0.031 0.000 0.762 55 Q CA 0.713 56.454 55.803 -0.104 0.000 0.943 55 Q CB 1.036 29.641 28.738 -0.223 0.000 1.194 55 Q HN 0.293 nan 8.270 nan 0.000 0.447 56 G N 0.641 109.440 108.800 -0.001 0.000 2.351 56 G HA2 -0.154 3.806 3.960 0.000 0.000 0.297 56 G HA3 -0.154 3.806 3.960 0.000 0.000 0.297 56 G C -0.646 174.274 174.900 0.034 0.000 1.054 56 G CA 0.526 45.636 45.100 0.016 0.000 1.123 56 G HN 0.325 nan 8.290 nan 0.000 0.512 57 V N 1.769 121.719 119.914 0.060 0.000 2.655 57 V HA 0.469 4.589 4.120 0.000 0.000 0.301 57 V C -1.840 174.313 176.094 0.098 0.000 1.082 57 V CA -1.372 60.975 62.300 0.079 0.000 0.899 57 V CB 2.661 34.547 31.823 0.105 0.000 1.014 57 V HN 0.344 nan 8.190 nan 0.000 0.429 58 P HA -0.024 nan 4.420 nan 0.000 0.263 58 P C 0.886 178.252 177.300 0.111 0.000 1.175 58 P CA 0.012 63.160 63.100 0.081 0.000 0.761 58 P CB 0.723 32.460 31.700 0.061 0.000 0.794 59 M N 3.714 123.379 119.600 0.108 0.000 2.195 59 M HA -0.280 4.200 4.480 0.000 0.000 0.254 59 M C 1.731 178.121 176.300 0.149 0.000 1.083 59 M CA 2.235 57.614 55.300 0.132 0.000 1.069 59 M CB -0.822 31.830 32.600 0.087 0.000 1.364 59 M HN 0.458 nan 8.290 nan 0.000 0.403 60 N N -1.744 117.022 118.700 0.109 0.000 2.182 60 N HA -0.110 4.630 4.740 0.000 0.000 0.186 60 N C 1.810 177.378 175.510 0.096 0.000 1.036 60 N CA 1.520 54.629 53.050 0.098 0.000 0.850 60 N CB -1.146 37.382 38.487 0.068 0.000 1.010 60 N HN 0.424 nan 8.380 nan 0.000 0.432 61 S N 0.766 116.515 115.700 0.081 0.000 2.465 61 S HA -0.185 4.285 4.470 0.000 0.000 0.263 61 S C 1.187 175.820 174.600 0.054 0.000 1.135 61 S CA 1.351 59.590 58.200 0.066 0.000 1.118 61 S CB -0.466 62.775 63.200 0.068 0.000 0.994 61 S HN 0.369 nan 8.310 nan 0.000 0.455 62 L N -0.768 120.492 121.223 0.063 0.000 2.874 62 L HA 0.645 4.985 4.340 0.000 0.000 0.229 62 L C 0.494 177.354 176.870 -0.017 0.000 1.200 62 L CA -0.979 53.842 54.840 -0.032 0.000 0.976 62 L CB 0.378 42.332 42.059 -0.175 0.000 1.887 62 L HN 0.176 nan 8.230 nan 0.000 0.543 63 R N -0.143 120.247 120.500 -0.184 0.000 2.764 63 R HA 0.388 4.728 4.340 0.000 0.000 0.250 63 R C -2.306 173.882 176.300 -0.186 0.000 1.122 63 R CA -0.477 55.618 56.100 -0.007 0.000 1.022 63 R CB 1.197 31.527 30.300 0.050 0.000 1.266 63 R HN 0.310 nan 8.270 nan 0.000 0.454 64 F N 4.370 124.348 119.950 0.047 0.000 2.480 64 F HA 0.613 5.140 4.527 0.000 0.000 0.329 64 F C -0.022 175.828 175.800 0.084 0.000 1.091 64 F CA -0.717 57.306 58.000 0.038 0.000 0.972 64 F CB 1.636 40.617 39.000 -0.031 0.000 1.150 64 F HN 0.158 nan 8.300 nan 0.000 0.467 65 L N 2.362 123.752 121.223 0.278 0.000 2.327 65 L HA 0.670 5.010 4.340 0.000 0.000 0.258 65 L C -1.503 175.541 176.870 0.290 0.000 1.024 65 L CA -0.996 53.983 54.840 0.232 0.000 0.825 65 L CB 2.677 44.851 42.059 0.190 0.000 1.386 65 L HN 0.520 nan 8.230 nan 0.000 0.417 66 F N 0.225 120.198 119.950 0.039 0.000 2.628 66 F HA 0.305 4.832 4.527 0.000 0.000 0.309 66 F C 0.144 175.946 175.800 0.003 0.000 1.108 66 F CA -0.792 57.214 58.000 0.010 0.000 0.971 66 F CB 1.593 40.566 39.000 -0.044 0.000 1.279 66 F HN 0.719 nan 8.300 nan 0.000 0.441 67 E N 3.424 123.121 120.200 -0.838 0.000 2.494 67 E HA -0.270 4.080 4.350 0.000 0.000 0.249 67 E C 1.115 177.562 176.600 -0.254 0.000 1.184 67 E CA 1.105 57.126 56.400 -0.631 0.000 0.727 67 E CB -1.306 27.959 29.700 -0.724 0.000 1.281 67 E HN 1.374 nan 8.360 nan 0.000 0.405 68 G N -0.420 108.299 108.800 -0.135 0.000 2.640 68 G HA2 -0.401 3.559 3.960 0.000 0.000 0.226 68 G HA3 -0.401 3.559 3.960 0.000 0.000 0.226 68 G C 0.271 175.147 174.900 -0.041 0.000 1.222 68 G CA 0.546 45.608 45.100 -0.063 0.000 0.729 68 G HN 0.334 nan 8.290 nan 0.000 0.516 69 Q N 1.042 120.817 119.800 -0.042 0.000 2.340 69 Q HA 0.482 4.822 4.340 0.000 0.000 0.249 69 Q C 0.881 176.911 176.000 0.050 0.000 0.957 69 Q CA -0.546 55.257 55.803 -0.001 0.000 0.882 69 Q CB 1.090 29.833 28.738 0.008 0.000 1.235 69 Q HN 0.546 nan 8.270 nan 0.000 0.439 70 R N 1.255 121.788 120.500 0.055 0.000 2.924 70 R HA 0.079 4.419 4.340 0.000 0.000 0.272 70 R C -0.532 175.845 176.300 0.128 0.000 1.012 70 R CA 0.359 56.513 56.100 0.090 0.000 1.171 70 R CB 0.358 30.701 30.300 0.072 0.000 1.086 70 R HN 0.537 nan 8.270 nan 0.000 0.489 71 I N 2.193 122.850 120.570 0.146 0.000 2.406 71 I HA 0.289 4.459 4.170 0.000 0.000 0.290 71 I C 0.080 176.307 176.117 0.184 0.000 0.999 71 I CA -0.848 60.536 61.300 0.139 0.000 1.124 71 I CB 1.840 39.886 38.000 0.077 0.000 1.289 71 I HN 0.732 nan 8.210 nan 0.000 0.441 72 A N 3.843 126.869 122.820 0.343 0.000 2.425 72 A HA 0.026 4.346 4.320 0.000 0.000 0.242 72 A C 0.828 178.475 177.584 0.106 0.000 1.077 72 A CA -0.011 52.137 52.037 0.184 0.000 0.781 72 A CB 0.192 19.228 19.000 0.060 0.000 1.020 72 A HN 0.840 nan 8.150 nan 0.000 0.494 73 D N 0.075 120.495 120.400 0.034 0.000 2.269 73 D HA -0.067 4.573 4.640 0.000 0.000 0.208 73 D C 1.227 177.516 176.300 -0.018 0.000 0.963 73 D CA 1.645 55.647 54.000 0.003 0.000 0.864 73 D CB -0.046 40.754 40.800 0.001 0.000 0.936 73 D HN 0.716 nan 8.370 nan 0.000 0.505 74 N N -1.167 117.496 118.700 -0.061 0.000 2.236 74 N HA -0.025 4.715 4.740 0.000 0.000 0.196 74 N C 0.216 175.637 175.510 -0.147 0.000 1.114 74 N CA -0.356 52.590 53.050 -0.175 0.000 0.859 74 N CB 0.435 38.780 38.487 -0.238 0.000 0.982 74 N HN 0.163 nan 8.380 nan 0.000 0.493 75 H N 1.212 120.226 119.070 -0.092 0.000 2.935 75 H HA 0.103 4.659 4.556 0.000 0.000 0.376 75 H C -0.072 175.220 175.328 -0.060 0.000 1.307 75 H CA 1.055 57.064 56.048 -0.066 0.000 1.442 75 H CB 0.805 30.543 29.762 -0.040 0.000 1.427 75 H HN -0.028 nan 8.280 nan 0.000 0.615 76 T N 1.757 116.453 114.554 0.238 0.000 3.033 76 T HA 0.060 4.410 4.350 0.000 0.000 0.362 76 T C -2.181 172.564 174.700 0.076 0.000 1.723 76 T CA -0.758 61.395 62.100 0.089 0.000 1.110 76 T CB 1.390 70.301 68.868 0.071 0.000 1.515 76 T HN 0.290 nan 8.240 nan 0.000 0.484 77 P HA -0.132 nan 4.420 nan 0.000 0.223 77 P C 1.292 178.604 177.300 0.020 0.000 1.140 77 P CA 0.935 64.016 63.100 -0.032 0.000 0.783 77 P CB 0.231 31.896 31.700 -0.058 0.000 0.759 78 K N -0.217 120.204 120.400 0.034 0.000 2.280 78 K HA -0.171 4.149 4.320 0.000 0.000 0.202 78 K C 1.244 177.874 176.600 0.050 0.000 1.047 78 K CA 1.212 57.517 56.287 0.030 0.000 0.942 78 K CB 0.111 32.624 32.500 0.021 0.000 0.739 78 K HN 0.078 nan 8.250 nan 0.000 0.457 79 E N -0.331 119.931 120.200 0.103 0.000 2.391 79 E HA 0.044 4.394 4.350 0.000 0.000 0.206 79 E C 1.737 178.461 176.600 0.206 0.000 0.851 79 E CA 0.211 56.699 56.400 0.146 0.000 1.059 79 E CB 0.216 30.002 29.700 0.143 0.000 1.065 79 E HN 0.249 nan 8.360 nan 0.000 0.512 80 L N 0.389 121.715 121.223 0.173 0.000 2.509 80 L HA 0.198 4.538 4.340 0.000 0.000 0.222 80 L C 1.200 178.153 176.870 0.138 0.000 1.123 80 L CA 0.460 55.385 54.840 0.140 0.000 0.856 80 L CB -0.187 41.818 42.059 -0.090 0.000 0.985 80 L HN 0.199 nan 8.230 nan 0.000 0.456 81 G N 1.172 110.016 108.800 0.075 0.000 2.296 81 G HA2 -0.338 3.623 3.960 0.000 0.000 0.282 81 G HA3 -0.338 3.623 3.960 0.000 0.000 0.282 81 G C 0.384 175.323 174.900 0.064 0.000 1.014 81 G CA 0.112 45.251 45.100 0.065 0.000 0.812 81 G HN 0.319 nan 8.290 nan 0.000 0.508 82 M N 0.911 120.504 119.600 -0.011 0.000 2.356 82 M HA 0.445 4.925 4.480 0.000 0.000 0.348 82 M C 1.192 177.484 176.300 -0.013 0.000 1.595 82 M CA 0.890 56.155 55.300 -0.058 0.000 1.095 82 M CB -0.164 32.226 32.600 -0.350 0.000 1.963 82 M HN 0.575 nan 8.290 nan 0.000 0.459 83 E N 4.031 124.255 120.200 0.040 0.000 4.471 83 E HA 0.170 4.520 4.350 0.000 0.000 0.438 83 E C -0.168 176.441 176.600 0.014 0.000 1.497 83 E CA 0.166 56.584 56.400 0.030 0.000 2.657 83 E CB 0.180 29.907 29.700 0.045 0.000 1.488 83 E HN 0.753 nan 8.360 nan 0.000 0.743 84 E N -1.207 119.004 120.200 0.017 0.000 2.254 84 E HA 0.429 4.779 4.350 0.000 0.000 0.261 84 E C 0.131 176.733 176.600 0.004 0.000 1.051 84 E CA 0.180 56.584 56.400 0.007 0.000 0.902 84 E CB 1.291 30.997 29.700 0.009 0.000 1.168 84 E HN 0.718 nan 8.360 nan 0.000 0.423 85 E N -0.209 119.978 120.200 -0.022 0.000 3.799 85 E HA -0.256 4.094 4.350 0.000 0.000 0.320 85 E C -0.508 176.093 176.600 0.001 0.000 0.760 85 E CA 1.173 57.555 56.400 -0.031 0.000 1.153 85 E CB -0.972 28.723 29.700 -0.009 0.000 1.589 85 E HN 0.588 nan 8.360 nan 0.000 0.448 86 D N -0.682 119.732 120.400 0.023 0.000 2.307 86 D HA 0.152 4.792 4.640 0.000 0.000 0.234 86 D C 0.077 176.428 176.300 0.085 0.000 1.308 86 D CA 1.239 55.288 54.000 0.082 0.000 0.886 86 D CB 0.588 41.408 40.800 0.034 0.000 1.202 86 D HN 0.009 nan 8.370 nan 0.000 0.479 87 V N 1.129 121.145 119.914 0.169 0.000 2.925 87 V HA 0.473 4.593 4.120 0.000 0.000 0.311 87 V C -0.056 176.171 176.094 0.222 0.000 1.104 87 V CA -0.700 61.695 62.300 0.158 0.000 0.954 87 V CB 2.216 34.120 31.823 0.135 0.000 1.022 87 V HN 0.323 nan 8.190 nan 0.000 0.427 88 I N 2.232 122.907 120.570 0.175 0.000 2.582 88 I HA 0.526 4.696 4.170 0.000 0.000 0.292 88 I C -0.777 175.417 176.117 0.129 0.000 1.066 88 I CA -0.666 60.749 61.300 0.193 0.000 1.053 88 I CB 2.570 40.677 38.000 0.179 0.000 1.241 88 I HN 0.567 nan 8.210 nan 0.000 0.421 89 E N 3.790 124.068 120.200 0.130 0.000 2.191 89 E HA 0.595 4.945 4.350 0.000 0.000 0.274 89 E C -1.304 175.247 176.600 -0.081 0.000 0.948 89 E CA -0.400 56.004 56.400 0.007 0.000 0.802 89 E CB 2.148 31.931 29.700 0.138 0.000 1.137 89 E HN 0.237 nan 8.360 nan 0.000 0.397 90 V N 3.916 123.616 119.914 -0.356 0.000 2.540 90 V HA 0.446 4.566 4.120 0.000 0.000 0.302 90 V C -1.181 174.623 176.094 -0.482 0.000 1.035 90 V CA -0.819 61.183 62.300 -0.496 0.000 0.873 90 V CB 0.892 32.262 31.823 -0.755 0.000 0.992 90 V HN 0.585 nan 8.190 nan 0.000 0.428 91 Y N 1.525 121.679 120.300 -0.244 0.000 2.425 91 Y HA 0.553 5.103 4.550 0.000 0.000 0.344 91 Y C 0.209 176.037 175.900 -0.121 0.000 0.969 91 Y CA -0.978 57.043 58.100 -0.132 0.000 1.052 91 Y CB 1.852 40.262 38.460 -0.082 0.000 1.215 91 Y HN 0.664 nan 8.280 nan 0.000 0.451 92 Q N 1.987 121.820 119.800 0.054 0.000 2.286 92 Q HA 0.048 4.388 4.340 0.000 0.000 0.290 92 Q C -0.633 175.398 176.000 0.052 0.000 1.049 92 Q CA 0.121 55.943 55.803 0.032 0.000 0.923 92 Q CB 0.631 29.386 28.738 0.029 0.000 1.183 92 Q HN 0.569 nan 8.270 nan 0.000 0.383 93 E N 2.656 122.877 120.200 0.036 0.000 2.354 93 E HA 0.211 4.561 4.350 0.000 0.000 0.269 93 E C -1.058 175.560 176.600 0.030 0.000 1.036 93 E CA 0.087 56.509 56.400 0.035 0.000 0.876 93 E CB 0.499 30.221 29.700 0.037 0.000 1.009 93 E HN 0.667 nan 8.360 nan 0.000 0.416 94 Q N 0.924 120.739 119.800 0.024 0.000 2.648 94 Q HA 0.697 5.037 4.340 0.000 0.000 0.300 94 Q C -1.193 174.814 176.000 0.012 0.000 0.954 94 Q CA -1.032 54.782 55.803 0.019 0.000 0.757 94 Q CB 1.596 30.345 28.738 0.019 0.000 1.482 94 Q HN 0.544 nan 8.270 nan 0.000 0.437 95 T N -3.070 111.490 114.554 0.010 0.000 2.816 95 T HA 0.711 5.061 4.350 0.000 0.000 0.299 95 T C 0.376 175.079 174.700 0.005 0.000 1.230 95 T CA -0.295 61.809 62.100 0.007 0.000 1.007 95 T CB 1.164 70.037 68.868 0.008 0.000 1.289 95 T HN 0.885 nan 8.240 nan 0.000 0.508 96 G N -0.825 107.977 108.800 0.003 0.000 2.529 96 G HA2 0.577 4.537 3.960 0.000 0.000 0.277 96 G HA3 0.577 4.537 3.960 0.000 0.000 0.277 96 G C 0.289 175.191 174.900 0.004 0.000 1.383 96 G CA -0.216 44.886 45.100 0.002 0.000 1.050 96 G HN 1.267 nan 8.290 nan 0.000 0.526 97 G N 0.000 108.802 108.800 0.003 0.000 5.446 97 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 97 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 97 G CA 0.000 45.102 45.100 0.004 0.000 0.502 97 G HN 0.000 nan 8.290 nan 0.000 0.925