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 2zkz_1_B DATA FIRST_RESID 11 DATA SEQUENCE YXSLEDDAEL LKTXAHPXRL KIVNELYKHK ALNVTQIIQI LKLPQSTVSQ DATA SEQUENCE HLCKXRGKVL KRNRQGLEIY YSINNPKVEG IIKLLN 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 11 Y HA 0.000 nan 4.550 nan 0.000 0.201 11 Y C 0.000 175.902 175.900 0.003 0.000 1.272 11 Y CA 0.000 58.101 58.100 0.002 0.000 1.940 11 Y CB 0.000 38.461 38.460 0.002 0.000 1.050 14 L N 1.813 122.932 121.223 -0.173 0.000 2.162 14 L HA 0.177 4.517 4.340 0.000 0.000 0.205 14 L C 2.565 179.275 176.870 -0.266 0.000 1.086 14 L CA 1.144 55.866 54.840 -0.197 0.000 0.778 14 L CB -0.153 41.786 42.059 -0.199 0.000 0.928 14 L HN 0.188 nan 8.230 nan 0.000 0.446 15 E N 0.352 120.298 120.200 -0.424 0.000 2.072 15 E HA -0.201 4.149 4.350 0.000 0.000 0.191 15 E C 1.660 178.157 176.600 -0.170 0.000 0.985 15 E CA 1.145 57.334 56.400 -0.352 0.000 0.801 15 E CB -0.006 29.435 29.700 -0.432 0.000 0.750 15 E HN 0.371 nan 8.360 nan 0.000 0.452 16 D N 0.991 121.308 120.400 -0.139 0.000 2.092 16 D HA -0.162 4.479 4.640 0.000 0.000 0.193 16 D C 1.512 177.775 176.300 -0.062 0.000 0.994 16 D CA 1.182 55.136 54.000 -0.075 0.000 0.828 16 D CB -0.276 40.489 40.800 -0.058 0.000 0.963 16 D HN 0.190 nan 8.370 nan 0.000 0.450 17 D N 0.368 120.725 120.400 -0.072 0.000 2.144 17 D HA -0.082 4.558 4.640 0.000 0.000 0.199 17 D C 1.995 178.264 176.300 -0.051 0.000 0.984 17 D CA 1.184 55.151 54.000 -0.054 0.000 0.834 17 D CB -0.347 40.421 40.800 -0.054 0.000 0.955 17 D HN 0.151 nan 8.370 nan 0.000 0.465 18 A N 0.803 123.582 122.820 -0.067 0.000 1.902 18 A HA -0.196 4.124 4.320 0.000 0.000 0.217 18 A C 2.146 179.710 177.584 -0.035 0.000 1.181 18 A CA 1.705 53.711 52.037 -0.052 0.000 0.623 18 A CB -0.454 18.507 19.000 -0.065 0.000 0.818 18 A HN 0.101 nan 8.150 nan 0.000 0.443 19 E N -0.399 119.780 120.200 -0.035 0.000 2.150 19 E HA -0.119 4.231 4.350 0.000 0.000 0.193 19 E C 1.742 178.341 176.600 -0.002 0.000 0.985 19 E CA 0.895 57.287 56.400 -0.013 0.000 0.814 19 E CB -0.363 29.329 29.700 -0.013 0.000 0.752 19 E HN 0.431 nan 8.360 nan 0.000 0.466 20 L N -0.323 120.894 121.223 -0.010 0.000 2.017 20 L HA -0.132 4.208 4.340 0.000 0.000 0.208 20 L C 1.951 178.821 176.870 -0.000 0.000 1.073 20 L CA 1.368 56.206 54.840 -0.002 0.000 0.745 20 L CB -0.553 41.500 42.059 -0.010 0.000 0.894 20 L HN 0.210 nan 8.230 nan 0.000 0.432 21 L N -0.172 121.044 121.223 -0.013 0.000 2.046 21 L HA -0.229 4.111 4.340 0.000 0.000 0.208 21 L C 2.555 179.416 176.870 -0.015 0.000 1.077 21 L CA 1.801 56.630 54.840 -0.018 0.000 0.747 21 L CB -1.065 40.978 42.059 -0.028 0.000 0.896 21 L HN 0.340 nan 8.230 nan 0.000 0.432 22 K N -1.158 119.238 120.400 -0.007 0.000 2.063 22 K HA -0.109 4.211 4.320 0.000 0.000 0.208 22 K C 0.803 177.432 176.600 0.048 0.000 1.048 22 K CA 1.149 57.437 56.287 0.002 0.000 0.928 22 K CB -0.088 32.420 32.500 0.014 0.000 0.713 22 K HN 0.298 nan 8.250 nan 0.000 0.442 26 H N -0.330 118.723 119.070 -0.028 0.000 2.954 26 H HA 0.363 4.919 4.556 0.000 0.000 0.361 26 H C -2.842 172.443 175.328 -0.072 0.000 1.122 26 H CA -1.295 54.733 56.048 -0.034 0.000 1.217 26 H CB 2.086 31.834 29.762 -0.023 0.000 1.776 26 H HN 0.222 nan 8.280 nan 0.000 0.533 30 L N 1.702 122.894 121.223 -0.052 0.000 2.093 30 L HA -0.033 4.307 4.340 0.000 0.000 0.208 30 L C 2.473 179.332 176.870 -0.017 0.000 1.085 30 L CA 1.476 56.301 54.840 -0.025 0.000 0.755 30 L CB -0.274 41.772 42.059 -0.022 0.000 0.904 30 L HN 0.158 nan 8.230 nan 0.000 0.435 31 K N 0.763 121.143 120.400 -0.033 0.000 2.057 31 K HA -0.150 4.170 4.320 0.000 0.000 0.206 31 K C 2.071 178.669 176.600 -0.004 0.000 1.050 31 K CA 1.214 57.493 56.287 -0.014 0.000 0.935 31 K CB -0.005 32.479 32.500 -0.027 0.000 0.715 31 K HN 0.188 nan 8.250 nan 0.000 0.439 32 I N 0.358 120.906 120.570 -0.036 0.000 2.226 32 I HA -0.263 3.908 4.170 0.000 0.000 0.245 32 I C 2.087 178.219 176.117 0.024 0.000 1.100 32 I CA 0.865 62.151 61.300 -0.023 0.000 1.374 32 I CB -0.103 37.857 38.000 -0.068 0.000 1.057 32 I HN -0.010 nan 8.210 nan 0.000 0.413 33 V N 1.079 121.007 119.914 0.024 0.000 2.343 33 V HA -0.291 3.829 4.120 0.000 0.000 0.247 33 V C 2.205 178.365 176.094 0.110 0.000 1.051 33 V CA 2.285 64.621 62.300 0.060 0.000 1.036 33 V CB -0.918 30.925 31.823 0.034 0.000 0.654 33 V HN 0.486 nan 8.190 nan 0.000 0.451 34 N N 0.176 118.934 118.700 0.097 0.000 2.120 34 N HA -0.182 4.558 4.740 0.000 0.000 0.188 34 N C 1.824 177.453 175.510 0.199 0.000 1.024 34 N CA 1.383 54.529 53.050 0.160 0.000 0.852 34 N CB -0.103 38.448 38.487 0.107 0.000 1.003 34 N HN 0.376 nan 8.380 nan 0.000 0.424 35 E N 0.294 120.584 120.200 0.149 0.000 2.110 35 E HA -0.102 4.248 4.350 0.000 0.000 0.193 35 E C 2.058 178.797 176.600 0.230 0.000 0.988 35 E CA 0.603 57.119 56.400 0.194 0.000 0.804 35 E CB -0.321 29.452 29.700 0.123 0.000 0.745 35 E HN 0.488 nan 8.360 nan 0.000 0.458 36 L N 0.029 121.359 121.223 0.177 0.000 2.201 36 L HA -0.166 4.174 4.340 0.000 0.000 0.212 36 L C 2.496 179.477 176.870 0.184 0.000 1.105 36 L CA 0.859 55.807 54.840 0.179 0.000 0.775 36 L CB -0.413 41.741 42.059 0.158 0.000 0.913 36 L HN 0.138 nan 8.230 nan 0.000 0.440 37 Y N 1.099 121.442 120.300 0.072 0.000 2.220 37 Y HA -0.167 4.383 4.550 0.000 0.000 0.291 37 Y C 2.364 178.274 175.900 0.017 0.000 1.129 37 Y CA 1.308 59.432 58.100 0.040 0.000 1.161 37 Y CB -0.109 38.365 38.460 0.024 0.000 0.997 37 Y HN -0.026 nan 8.280 nan 0.000 0.522 38 K N -1.113 119.146 120.400 -0.234 0.000 2.217 38 K HA -0.094 4.226 4.320 0.000 0.000 0.202 38 K C 1.246 177.575 176.600 -0.451 0.000 1.051 38 K CA 1.278 57.310 56.287 -0.424 0.000 0.952 38 K CB -0.148 32.198 32.500 -0.257 0.000 0.736 38 K HN 0.505 nan 8.250 nan 0.000 0.453 39 H N -0.631 118.389 119.070 -0.083 0.000 2.755 39 H HA 0.130 4.686 4.556 0.000 0.000 0.273 39 H C 0.851 176.170 175.328 -0.015 0.000 1.055 39 H CA 0.416 56.443 56.048 -0.035 0.000 1.191 39 H CB 1.148 30.917 29.762 0.013 0.000 1.536 39 H HN 0.032 nan 8.280 nan 0.000 0.529 40 K N 0.998 121.437 120.400 0.066 0.000 8.070 40 K HA -0.225 4.095 4.320 0.000 0.000 0.487 40 K C -0.468 176.197 176.600 0.109 0.000 0.363 40 K CA 1.623 57.947 56.287 0.061 0.000 1.957 40 K CB -1.326 31.186 32.500 0.020 0.000 0.676 40 K HN 0.322 nan 8.250 nan 0.000 0.908 41 A N 0.044 122.948 122.820 0.140 0.000 2.488 41 A HA 0.722 5.042 4.320 0.000 0.000 0.298 41 A C -1.367 176.389 177.584 0.286 0.000 1.044 41 A CA -0.568 51.585 52.037 0.193 0.000 0.693 41 A CB 1.300 20.368 19.000 0.113 0.000 1.272 41 A HN 0.168 nan 8.150 nan 0.000 0.402 42 L N 1.917 123.334 121.223 0.322 0.000 2.434 42 L HA 0.467 4.807 4.340 0.000 0.000 0.260 42 L C -0.366 176.574 176.870 0.117 0.000 0.983 42 L CA -1.087 53.889 54.840 0.228 0.000 0.820 42 L CB 2.589 44.690 42.059 0.070 0.000 1.361 42 L HN 0.961 nan 8.230 nan 0.000 0.410 43 N N 0.293 118.883 118.700 -0.183 0.000 2.458 43 N HA 0.311 5.051 4.740 0.000 0.000 0.271 43 N C 0.592 176.040 175.510 -0.103 0.000 1.210 43 N CA -0.920 51.925 53.050 -0.342 0.000 0.978 43 N CB 0.752 38.818 38.487 -0.703 0.000 1.206 43 N HN 0.259 nan 8.380 nan 0.000 0.536 44 V N -0.481 119.404 119.914 -0.049 0.000 2.392 44 V HA -0.261 3.859 4.120 0.000 0.000 0.249 44 V C 2.012 178.067 176.094 -0.065 0.000 1.059 44 V CA 2.322 64.594 62.300 -0.046 0.000 1.051 44 V CB -1.297 30.516 31.823 -0.016 0.000 0.658 44 V HN 0.829 nan 8.190 nan 0.000 0.455 45 T N -0.400 114.109 114.554 -0.075 0.000 2.746 45 T HA -0.257 4.093 4.350 0.000 0.000 0.267 45 T C 1.958 176.620 174.700 -0.063 0.000 1.039 45 T CA 1.765 63.828 62.100 -0.063 0.000 1.142 45 T CB -0.271 68.560 68.868 -0.061 0.000 0.866 45 T HN 0.580 nan 8.240 nan 0.000 0.444 46 Q N 0.195 119.949 119.800 -0.076 0.000 2.084 46 Q HA 0.016 4.356 4.340 0.000 0.000 0.202 46 Q C 2.382 178.332 176.000 -0.084 0.000 0.978 46 Q CA 1.154 56.910 55.803 -0.079 0.000 0.844 46 Q CB -0.352 28.337 28.738 -0.083 0.000 0.898 46 Q HN 0.513 nan 8.270 nan 0.000 0.426 47 I N 0.493 121.018 120.570 -0.075 0.000 2.179 47 I HA -0.292 3.878 4.170 0.000 0.000 0.242 47 I C 2.193 178.277 176.117 -0.054 0.000 1.088 47 I CA 1.151 62.411 61.300 -0.067 0.000 1.357 47 I CB -0.279 37.678 38.000 -0.072 0.000 1.051 47 I HN 0.209 nan 8.210 nan 0.000 0.409 48 I N 0.358 120.898 120.570 -0.051 0.000 2.163 48 I HA -0.343 3.827 4.170 0.000 0.000 0.243 48 I C 2.719 178.817 176.117 -0.032 0.000 1.085 48 I CA 1.415 62.692 61.300 -0.037 0.000 1.347 48 I CB -0.402 37.576 38.000 -0.036 0.000 1.044 48 I HN 0.290 nan 8.210 nan 0.000 0.408 49 Q N 1.614 121.391 119.800 -0.037 0.000 2.045 49 Q HA -0.222 4.118 4.340 0.000 0.000 0.206 49 Q C 1.998 177.981 176.000 -0.028 0.000 0.991 49 Q CA 2.120 57.904 55.803 -0.031 0.000 0.851 49 Q CB -0.474 28.242 28.738 -0.037 0.000 0.911 49 Q HN 0.539 nan 8.270 nan 0.000 0.418 50 I N -0.487 120.060 120.570 -0.039 0.000 2.179 50 I HA -0.249 3.921 4.170 0.000 0.000 0.242 50 I C 1.683 177.792 176.117 -0.013 0.000 1.088 50 I CA 0.727 62.009 61.300 -0.028 0.000 1.357 50 I CB -0.239 37.734 38.000 -0.046 0.000 1.051 50 I HN 0.221 nan 8.210 nan 0.000 0.409 51 L N 0.407 121.621 121.223 -0.016 0.000 2.240 51 L HA -0.027 4.313 4.340 0.000 0.000 0.211 51 L C 0.856 177.723 176.870 -0.004 0.000 1.106 51 L CA 0.947 55.782 54.840 -0.009 0.000 0.793 51 L CB -0.748 41.304 42.059 -0.012 0.000 0.927 51 L HN 0.167 nan 8.230 nan 0.000 0.446 52 K N 0.018 120.414 120.400 -0.008 0.000 3.244 52 K HA -0.188 4.132 4.320 0.000 0.000 0.270 52 K C -0.611 175.988 176.600 -0.001 0.000 1.016 52 K CA 0.252 56.536 56.287 -0.005 0.000 0.754 52 K CB -1.841 30.658 32.500 -0.002 0.000 1.326 52 K HN 0.216 nan 8.250 nan 0.000 0.465 53 L N -0.608 120.614 121.223 -0.002 0.000 2.283 53 L HA 0.569 4.909 4.340 0.000 0.000 0.259 53 L C -2.102 174.766 176.870 -0.003 0.000 1.027 53 L CA -2.680 52.163 54.840 0.004 0.000 0.828 53 L CB 1.433 43.502 42.059 0.018 0.000 1.380 53 L HN -0.158 nan 8.230 nan 0.000 0.425 54 P HA 0.018 nan 4.420 nan 0.000 0.266 54 P C 0.010 177.298 177.300 -0.019 0.000 1.195 54 P CA 0.013 63.105 63.100 -0.013 0.000 0.768 54 P CB 0.636 32.326 31.700 -0.016 0.000 0.838 55 Q N 2.268 122.054 119.800 -0.023 0.000 2.112 55 Q HA -0.240 4.100 4.340 0.000 0.000 0.206 55 Q C 1.773 177.750 176.000 -0.038 0.000 0.987 55 Q CA 2.467 58.253 55.803 -0.028 0.000 0.858 55 Q CB -0.248 28.474 28.738 -0.026 0.000 0.905 55 Q HN 0.617 nan 8.270 nan 0.000 0.420 56 S N -1.261 114.415 115.700 -0.041 0.000 2.402 56 S HA -0.116 4.354 4.470 0.000 0.000 0.229 56 S C 1.919 176.468 174.600 -0.084 0.000 1.021 56 S CA 1.397 59.563 58.200 -0.056 0.000 0.974 56 S CB -0.562 62.607 63.200 -0.052 0.000 0.800 56 S HN 0.341 nan 8.310 nan 0.000 0.484 57 T N 2.394 116.904 114.554 -0.073 0.000 2.708 57 T HA -0.010 4.340 4.350 0.000 0.000 0.266 57 T C 1.908 176.558 174.700 -0.083 0.000 1.037 57 T CA 1.486 63.524 62.100 -0.104 0.000 1.146 57 T CB -0.552 68.303 68.868 -0.022 0.000 0.865 57 T HN 0.301 nan 8.240 nan 0.000 0.435 58 V N 1.435 121.342 119.914 -0.012 0.000 2.358 58 V HA -0.153 3.967 4.120 0.000 0.000 0.246 58 V C 2.701 178.761 176.094 -0.057 0.000 1.047 58 V CA 1.740 64.044 62.300 0.007 0.000 1.035 58 V CB -0.801 31.006 31.823 -0.026 0.000 0.658 58 V HN 0.422 nan 8.190 nan 0.000 0.452 59 S N -0.466 115.187 115.700 -0.079 0.000 2.368 59 S HA -0.274 4.196 4.470 0.000 0.000 0.225 59 S C 2.002 176.544 174.600 -0.096 0.000 1.030 59 S CA 1.651 59.800 58.200 -0.085 0.000 0.999 59 S CB -0.321 62.844 63.200 -0.058 0.000 0.844 59 S HN 0.681 nan 8.310 nan 0.000 0.459 60 Q N 0.085 119.802 119.800 -0.138 0.000 2.050 60 Q HA -0.147 4.193 4.340 0.000 0.000 0.202 60 Q C 2.065 177.956 176.000 -0.181 0.000 0.980 60 Q CA 1.338 57.031 55.803 -0.182 0.000 0.840 60 Q CB -0.286 28.290 28.738 -0.271 0.000 0.898 60 Q HN 0.588 nan 8.270 nan 0.000 0.424 61 H N 0.528 119.533 119.070 -0.109 0.000 2.321 61 H HA -0.069 4.487 4.556 0.000 0.000 0.300 61 H C 2.219 177.472 175.328 -0.126 0.000 1.087 61 H CA 1.145 57.121 56.048 -0.121 0.000 1.319 61 H CB -0.241 29.454 29.762 -0.113 0.000 1.379 61 H HN 0.211 nan 8.280 nan 0.000 0.501 62 L N -0.313 120.876 121.223 -0.056 0.000 2.083 62 L HA -0.203 4.137 4.340 0.000 0.000 0.209 62 L C 3.050 179.876 176.870 -0.072 0.000 1.083 62 L CA 1.004 55.717 54.840 -0.213 0.000 0.752 62 L CB -0.412 41.317 42.059 -0.550 0.000 0.899 62 L HN 0.334 nan 8.230 nan 0.000 0.433 63 C N 0.155 119.436 119.300 -0.032 0.000 2.432 63 C HA -0.082 4.378 4.460 0.000 0.000 0.277 63 C C 2.055 177.061 174.990 0.027 0.000 1.249 63 C CA 0.247 59.278 59.018 0.021 0.000 1.725 63 C CB -0.561 27.177 27.740 -0.004 0.000 2.028 63 C HN 0.212 nan 8.230 nan 0.000 0.477 67 G N 3.750 112.597 108.800 0.077 0.000 3.700 67 G HA2 -0.273 3.687 3.960 0.000 0.000 0.211 67 G HA3 -0.273 3.687 3.960 0.000 0.000 0.211 67 G C 0.467 175.393 174.900 0.044 0.000 1.777 67 G CA 0.211 45.341 45.100 0.051 0.000 1.460 67 G HN 0.496 nan 8.290 nan 0.000 0.615 68 K N 0.253 120.678 120.400 0.042 0.000 2.262 68 K HA 0.448 4.768 4.320 0.000 0.000 0.200 68 K C 2.207 178.830 176.600 0.037 0.000 1.049 68 K CA 1.202 57.509 56.287 0.033 0.000 0.979 68 K CB 0.553 33.068 32.500 0.026 0.000 0.773 68 K HN 0.300 nan 8.250 nan 0.000 0.474 69 V N 0.753 120.698 119.914 0.051 0.000 2.908 69 V HA 0.147 4.267 4.120 0.000 0.000 0.240 69 V C 0.659 176.797 176.094 0.073 0.000 1.117 69 V CA 0.453 62.785 62.300 0.053 0.000 1.133 69 V CB 0.342 32.196 31.823 0.052 0.000 0.857 69 V HN 0.079 nan 8.190 nan 0.000 0.478 70 L N 1.005 122.288 121.223 0.101 0.000 2.341 70 L HA 0.554 4.894 4.340 0.000 0.000 0.267 70 L C -0.689 176.260 176.870 0.132 0.000 1.009 70 L CA -0.712 54.214 54.840 0.144 0.000 0.819 70 L CB 2.108 44.306 42.059 0.231 0.000 1.323 70 L HN 0.192 nan 8.230 nan 0.000 0.425 71 K N 1.118 121.584 120.400 0.109 0.000 2.207 71 K HA 0.682 5.002 4.320 0.000 0.000 0.255 71 K C -0.952 175.622 176.600 -0.043 0.000 0.941 71 K CA -0.961 55.350 56.287 0.040 0.000 0.825 71 K CB 2.596 35.111 32.500 0.024 0.000 1.119 71 K HN 0.457 nan 8.250 nan 0.000 0.430 72 R N 2.078 122.493 120.500 -0.141 0.000 2.393 72 R HA 0.292 4.632 4.340 0.000 0.000 0.310 72 R C -1.081 175.097 176.300 -0.203 0.000 0.968 72 R CA -0.466 55.412 56.100 -0.370 0.000 0.867 72 R CB 0.972 31.023 30.300 -0.415 0.000 1.124 72 R HN 0.744 nan 8.270 nan 0.000 0.450 73 N N 2.774 121.366 118.700 -0.180 0.000 2.238 73 N HA 0.282 5.022 4.740 0.000 0.000 0.302 73 N C -1.417 174.085 175.510 -0.013 0.000 1.072 73 N CA -0.720 52.294 53.050 -0.060 0.000 0.792 73 N CB 2.393 40.871 38.487 -0.015 0.000 1.425 73 N HN 0.484 nan 8.380 nan 0.000 0.478 74 R N 1.382 121.885 120.500 0.004 0.000 2.310 74 R HA 0.238 4.578 4.340 0.000 0.000 0.324 74 R C -0.956 175.386 176.300 0.069 0.000 0.955 74 R CA -0.404 55.717 56.100 0.035 0.000 0.830 74 R CB 0.928 31.230 30.300 0.002 0.000 1.154 74 R HN 0.528 nan 8.270 nan 0.000 0.458 75 Q N 4.076 123.964 119.800 0.146 0.000 2.363 75 Q HA 0.336 4.676 4.340 0.000 0.000 0.265 75 Q C 0.098 176.168 176.000 0.118 0.000 1.032 75 Q CA 0.278 56.159 55.803 0.128 0.000 0.746 75 Q CB 1.586 30.423 28.738 0.165 0.000 1.237 75 Q HN 0.974 nan 8.270 nan 0.000 0.475 76 G N 2.678 111.516 108.800 0.063 0.000 2.574 76 G HA2 -0.355 3.605 3.960 0.000 0.000 0.301 76 G HA3 -0.355 3.605 3.960 0.000 0.000 0.301 76 G C 0.126 175.049 174.900 0.037 0.000 1.166 76 G CA 0.408 45.537 45.100 0.047 0.000 0.971 76 G HN 0.655 nan 8.290 nan 0.000 0.542 77 L N 2.301 123.544 121.223 0.033 0.000 2.693 77 L HA 0.518 4.858 4.340 0.000 0.000 0.235 77 L C 0.825 177.694 176.870 -0.001 0.000 1.127 77 L CA 0.591 55.439 54.840 0.014 0.000 0.914 77 L CB -0.040 42.023 42.059 0.008 0.000 1.193 77 L HN 0.585 nan 8.230 nan 0.000 0.502 78 E N 0.393 120.597 120.200 0.007 0.000 2.266 78 E HA 0.394 4.744 4.350 0.000 0.000 0.277 78 E C -0.747 175.804 176.600 -0.082 0.000 1.018 78 E CA -0.415 55.938 56.400 -0.078 0.000 0.840 78 E CB 1.938 31.558 29.700 -0.134 0.000 1.082 78 E HN 0.147 nan 8.360 nan 0.000 0.395 79 I N 3.213 123.687 120.570 -0.161 0.000 2.330 79 I HA 0.216 4.386 4.170 0.000 0.000 0.289 79 I C -0.936 175.050 176.117 -0.219 0.000 1.001 79 I CA -0.647 60.578 61.300 -0.125 0.000 1.193 79 I CB 0.489 38.447 38.000 -0.071 0.000 1.345 79 I HN 0.422 nan 8.210 nan 0.000 0.461 80 Y N 5.545 125.782 120.300 -0.105 0.000 2.330 80 Y HA 0.418 4.968 4.550 0.000 0.000 0.336 80 Y C -0.446 175.350 175.900 -0.173 0.000 1.036 80 Y CA -0.261 57.811 58.100 -0.045 0.000 1.125 80 Y CB 1.131 39.578 38.460 -0.022 0.000 1.194 80 Y HN 0.345 nan 8.280 nan 0.000 0.469 81 Y N 1.254 121.641 120.300 0.144 0.000 2.420 81 Y HA 0.599 5.149 4.550 0.000 0.000 0.334 81 Y C 0.111 176.079 175.900 0.113 0.000 1.094 81 Y CA -0.618 57.541 58.100 0.100 0.000 1.126 81 Y CB 2.032 40.526 38.460 0.057 0.000 1.217 81 Y HN 0.587 nan 8.280 nan 0.000 0.462 82 S N 1.153 116.984 115.700 0.219 0.000 2.596 82 S HA 0.625 5.096 4.470 0.000 0.000 0.270 82 S C -1.151 173.533 174.600 0.140 0.000 1.155 82 S CA -1.048 57.248 58.200 0.161 0.000 0.827 82 S CB 1.007 64.271 63.200 0.107 0.000 1.130 82 S HN 0.516 nan 8.310 nan 0.000 0.467 83 I N 2.305 122.948 120.570 0.122 0.000 2.598 83 I HA 0.147 4.317 4.170 0.000 0.000 0.284 83 I C 1.031 177.194 176.117 0.077 0.000 1.140 83 I CA -0.113 61.248 61.300 0.102 0.000 1.420 83 I CB 0.357 38.419 38.000 0.103 0.000 1.387 83 I HN 0.810 nan 8.210 nan 0.000 0.553 84 N N 5.037 123.778 118.700 0.067 0.000 2.235 84 N HA 0.047 4.787 4.740 0.000 0.000 0.209 84 N C -0.570 174.962 175.510 0.036 0.000 1.122 84 N CA 0.106 53.185 53.050 0.049 0.000 0.845 84 N CB 0.205 38.722 38.487 0.050 0.000 1.004 84 N HN 0.567 nan 8.380 nan 0.000 0.499 85 N N -0.562 118.158 118.700 0.034 0.000 2.493 85 N HA 0.230 4.970 4.740 0.000 0.000 0.279 85 N C -2.504 173.016 175.510 0.018 0.000 1.082 85 N CA -1.195 51.868 53.050 0.022 0.000 0.963 85 N CB 1.946 40.443 38.487 0.016 0.000 1.627 85 N HN -0.201 nan 8.380 nan 0.000 0.499 86 P HA -0.103 nan 4.420 nan 0.000 0.217 86 P C 0.806 178.103 177.300 -0.005 0.000 1.148 86 P CA 1.439 64.544 63.100 0.009 0.000 0.828 86 P CB 0.482 32.186 31.700 0.007 0.000 0.783 87 K N -0.715 119.680 120.400 -0.008 0.000 2.097 87 K HA -0.085 4.235 4.320 0.000 0.000 0.206 87 K C 1.923 178.507 176.600 -0.026 0.000 1.049 87 K CA 1.192 57.468 56.287 -0.018 0.000 0.933 87 K CB -0.782 31.708 32.500 -0.016 0.000 0.717 87 K HN 0.025 nan 8.250 nan 0.000 0.442 88 V N 1.510 121.414 119.914 -0.015 0.000 2.295 88 V HA -0.264 3.856 4.120 0.000 0.000 0.246 88 V C 2.310 178.376 176.094 -0.047 0.000 1.049 88 V CA 1.999 64.288 62.300 -0.019 0.000 1.024 88 V CB -0.410 31.418 31.823 0.008 0.000 0.648 88 V HN 0.398 nan 8.190 nan 0.000 0.447 89 E N 0.355 120.531 120.200 -0.041 0.000 2.072 89 E HA -0.155 4.195 4.350 0.000 0.000 0.191 89 E C 2.283 178.777 176.600 -0.177 0.000 0.985 89 E CA 1.353 57.695 56.400 -0.097 0.000 0.801 89 E CB -0.506 29.191 29.700 -0.006 0.000 0.750 89 E HN 0.549 nan 8.360 nan 0.000 0.452 90 G N 1.063 109.801 108.800 -0.103 0.000 2.418 90 G HA2 -0.248 3.712 3.960 0.000 0.000 0.217 90 G HA3 -0.248 3.712 3.960 0.000 0.000 0.217 90 G C 1.583 176.414 174.900 -0.116 0.000 1.158 90 G CA 0.975 46.015 45.100 -0.101 0.000 0.771 90 G HN 0.261 nan 8.290 nan 0.000 0.545 91 I N 0.370 120.883 120.570 -0.096 0.000 2.179 91 I HA -0.113 4.057 4.170 0.000 0.000 0.242 91 I C 2.557 178.606 176.117 -0.113 0.000 1.088 91 I CA 0.408 61.657 61.300 -0.085 0.000 1.357 91 I CB -0.125 37.840 38.000 -0.060 0.000 1.051 91 I HN 0.064 nan 8.210 nan 0.000 0.409 92 I N 1.291 121.770 120.570 -0.152 0.000 2.226 92 I HA -0.284 3.886 4.170 0.000 0.000 0.245 92 I C 2.407 178.373 176.117 -0.251 0.000 1.100 92 I CA 1.812 63.003 61.300 -0.182 0.000 1.374 92 I CB -0.667 37.214 38.000 -0.198 0.000 1.057 92 I HN 0.250 nan 8.210 nan 0.000 0.413 93 K N 0.112 120.291 120.400 -0.368 0.000 2.026 93 K HA -0.159 4.162 4.320 0.000 0.000 0.208 93 K C 2.097 178.610 176.600 -0.145 0.000 1.048 93 K CA 1.152 57.246 56.287 -0.321 0.000 0.929 93 K CB -0.233 32.083 32.500 -0.308 0.000 0.713 93 K HN 0.285 nan 8.250 nan 0.000 0.439 94 L N 0.930 122.083 121.223 -0.116 0.000 2.083 94 L HA -0.189 4.151 4.340 0.000 0.000 0.209 94 L C 2.230 179.066 176.870 -0.055 0.000 1.083 94 L CA 1.067 55.865 54.840 -0.070 0.000 0.752 94 L CB -0.336 41.687 42.059 -0.059 0.000 0.899 94 L HN 0.204 nan 8.230 nan 0.000 0.433 95 L N -0.450 120.736 121.223 -0.063 0.000 2.313 95 L HA -0.073 4.267 4.340 0.000 0.000 0.214 95 L C 0.905 177.756 176.870 -0.030 0.000 1.119 95 L CA 0.094 54.908 54.840 -0.044 0.000 0.809 95 L CB -0.532 41.500 42.059 -0.045 0.000 0.933 95 L HN 0.506 nan 8.230 nan 0.000 0.449 96 N N 0.000 118.680 118.700 -0.033 0.000 1.763 96 N HA 0.000 4.740 4.740 0.000 0.000 0.220 96 N CA 0.000 53.047 53.050 -0.005 0.000 0.885 96 N CB 0.000 38.498 38.487 0.018 0.000 1.341 96 N HN 0.000 nan 8.380 nan 0.000 0.667