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 3jzq_1_A DATA FIRST_RESID 25 DATA SEQUENCE NQVRPKLPLL KILHAAGAQG EMFTVKEVMH YLGQYIMVKQ LYDQQEQHMV DATA SEQUENCE YCGGDLLGEL LGRQSFSVKD PSPLYDMLRK NLVT 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 25 N HA 0.000 nan 4.740 nan 0.000 0.220 25 N C 0.000 175.520 175.510 0.017 0.000 1.280 25 N CA 0.000 53.055 53.050 0.008 0.000 0.885 25 N CB 0.000 38.489 38.487 0.003 0.000 1.341 26 Q N 0.604 120.415 119.800 0.018 0.000 2.534 26 Q HA 0.632 4.970 4.340 -0.003 0.000 0.290 26 Q C -1.300 174.722 176.000 0.037 0.000 0.991 26 Q CA -0.910 54.913 55.803 0.034 0.000 0.783 26 Q CB 3.511 32.257 28.738 0.014 0.000 1.470 26 Q HN 0.011 nan 8.270 nan 0.000 0.406 27 V N -2.078 117.876 119.914 0.067 0.000 3.102 27 V HA 0.730 4.848 4.120 -0.003 0.000 0.312 27 V C -1.063 175.087 176.094 0.092 0.000 1.135 27 V CA -1.058 61.281 62.300 0.064 0.000 1.022 27 V CB 2.122 33.983 31.823 0.063 0.000 1.056 27 V HN 0.753 nan 8.190 nan 0.000 0.436 28 R N 2.700 123.240 120.500 0.067 0.000 2.310 28 R HA 0.569 4.907 4.340 -0.003 0.000 0.324 28 R C -2.833 173.507 176.300 0.065 0.000 0.955 28 R CA -2.027 54.118 56.100 0.075 0.000 0.830 28 R CB 2.314 32.634 30.300 0.035 0.000 1.154 28 R HN 0.694 nan 8.270 nan 0.000 0.458 29 P HA 0.145 nan 4.420 nan 0.000 0.280 29 P C -1.030 176.266 177.300 -0.007 0.000 1.244 29 P CA -0.303 62.807 63.100 0.017 0.000 0.784 29 P CB 1.187 32.875 31.700 -0.020 0.000 0.913 30 K N 1.797 122.184 120.400 -0.023 0.000 2.319 30 K HA 0.012 4.330 4.320 -0.003 0.000 0.265 30 K C 1.434 178.008 176.600 -0.043 0.000 1.000 30 K CA -0.602 55.670 56.287 -0.026 0.000 0.943 30 K CB 0.151 32.635 32.500 -0.027 0.000 0.950 30 K HN 0.267 nan 8.250 nan 0.000 0.485 31 L N 4.727 125.930 121.223 -0.033 0.000 2.054 31 L HA -0.216 4.122 4.340 -0.003 0.000 0.220 31 L C -1.090 175.743 176.870 -0.061 0.000 1.081 31 L CA 2.197 57.013 54.840 -0.039 0.000 0.780 31 L CB -1.063 40.986 42.059 -0.017 0.000 0.893 31 L HN 0.628 nan 8.230 nan 0.000 0.438 32 P HA -0.181 nan 4.420 nan 0.000 0.215 32 P C 1.914 179.146 177.300 -0.112 0.000 1.153 32 P CA 1.352 64.410 63.100 -0.070 0.000 0.853 32 P CB -0.105 31.559 31.700 -0.059 0.000 0.788 33 L N -1.309 119.840 121.223 -0.123 0.000 2.131 33 L HA 0.010 4.348 4.340 -0.003 0.000 0.206 33 L C 2.057 178.794 176.870 -0.222 0.000 1.087 33 L CA 1.399 56.137 54.840 -0.170 0.000 0.767 33 L CB -1.434 40.542 42.059 -0.139 0.000 0.917 33 L HN -0.161 nan 8.230 nan 0.000 0.441 34 L N -0.304 120.793 121.223 -0.210 0.000 2.083 34 L HA -0.198 4.140 4.340 -0.003 0.000 0.209 34 L C 2.390 179.008 176.870 -0.420 0.000 1.083 34 L CA 1.796 56.431 54.840 -0.341 0.000 0.752 34 L CB -0.641 41.260 42.059 -0.263 0.000 0.899 34 L HN 0.237 nan 8.230 nan 0.000 0.433 35 K N -0.563 119.710 120.400 -0.212 0.000 2.097 35 K HA -0.124 4.194 4.320 -0.003 0.000 0.206 35 K C 2.098 178.645 176.600 -0.088 0.000 1.049 35 K CA 1.758 57.994 56.287 -0.084 0.000 0.933 35 K CB -0.268 32.219 32.500 -0.022 0.000 0.717 35 K HN 0.358 nan 8.250 nan 0.000 0.442 36 I N 1.181 121.627 120.570 -0.206 0.000 2.226 36 I HA -0.285 3.883 4.170 -0.003 0.000 0.245 36 I C 2.124 178.085 176.117 -0.259 0.000 1.100 36 I CA 1.190 62.271 61.300 -0.365 0.000 1.374 36 I CB -0.208 37.406 38.000 -0.643 0.000 1.057 36 I HN 0.119 nan 8.210 nan 0.000 0.413 37 L N -0.461 120.595 121.223 -0.277 0.000 2.056 37 L HA -0.232 4.106 4.340 -0.003 0.000 0.207 37 L C 2.524 179.283 176.870 -0.184 0.000 1.078 37 L CA 1.558 56.235 54.840 -0.272 0.000 0.749 37 L CB -1.026 40.742 42.059 -0.484 0.000 0.901 37 L HN 0.317 nan 8.230 nan 0.000 0.433 38 H N -0.366 118.606 119.070 -0.163 0.000 2.352 38 H HA -0.139 4.415 4.556 -0.004 0.000 0.299 38 H C 2.287 177.598 175.328 -0.029 0.000 1.097 38 H CA 0.761 56.748 56.048 -0.102 0.000 1.311 38 H CB 0.081 29.820 29.762 -0.038 0.000 1.377 38 H HN 0.398 nan 8.280 nan 0.000 0.504 39 A N 0.711 123.634 122.820 0.173 0.000 2.121 39 A HA 0.024 4.342 4.320 -0.003 0.000 0.218 39 A C 2.234 179.938 177.584 0.200 0.000 1.154 39 A CA 1.145 53.296 52.037 0.190 0.000 0.679 39 A CB -0.345 18.822 19.000 0.279 0.000 0.795 39 A HN 0.464 nan 8.150 nan 0.000 0.458 40 A N -2.188 120.757 122.820 0.208 0.000 2.308 40 A HA 0.462 4.780 4.320 -0.003 0.000 0.217 40 A C 1.549 179.267 177.584 0.223 0.000 1.216 40 A CA 1.052 53.230 52.037 0.235 0.000 0.864 40 A CB -0.437 18.749 19.000 0.310 0.000 0.902 40 A HN 1.705 nan 8.150 nan 0.000 0.499 41 G N -1.950 106.909 108.800 0.099 0.000 2.184 41 G HA2 0.170 4.127 3.960 -0.003 0.000 0.206 41 G HA3 0.170 4.127 3.960 -0.003 0.000 0.206 41 G C 0.392 175.221 174.900 -0.118 0.000 0.995 41 G CA 0.023 45.177 45.100 0.090 0.000 0.651 41 G HN 1.465 nan 8.290 nan 0.000 0.511 42 A N -0.101 122.375 122.820 -0.573 0.000 2.425 42 A HA 0.675 4.993 4.320 -0.003 0.000 0.249 42 A C 0.383 177.963 177.584 -0.007 0.000 1.084 42 A CA 0.565 52.103 52.037 -0.832 0.000 0.781 42 A CB 0.344 18.703 19.000 -1.069 0.000 1.019 42 A HN 0.520 nan 8.150 nan 0.000 0.490 43 Q N 0.427 120.327 119.800 0.167 0.000 2.353 43 Q HA 0.599 4.937 4.340 -0.003 0.000 0.268 43 Q C 0.311 176.423 176.000 0.187 0.000 1.045 43 Q CA 0.127 56.019 55.803 0.149 0.000 0.811 43 Q CB 2.200 30.982 28.738 0.074 0.000 1.305 43 Q HN 1.744 nan 8.270 nan 0.000 0.447 44 G N 1.512 110.396 108.800 0.139 0.000 2.548 44 G HA2 -0.237 3.721 3.960 -0.003 0.000 0.208 44 G HA3 -0.237 3.721 3.960 -0.003 0.000 0.208 44 G C -0.073 174.879 174.900 0.087 0.000 1.308 44 G CA 0.125 45.219 45.100 -0.010 0.000 0.924 44 G HN 0.799 nan 8.290 nan 0.000 0.540 45 E N -1.800 118.288 120.200 -0.186 0.000 2.665 45 E HA 0.351 4.699 4.350 -0.003 0.000 0.225 45 E C 0.596 177.091 176.600 -0.175 0.000 0.922 45 E CA -0.249 56.137 56.400 -0.023 0.000 1.242 45 E CB 0.390 30.109 29.700 0.031 0.000 1.197 45 E HN 0.534 nan 8.360 nan 0.000 0.581 46 M N 1.327 120.603 119.600 -0.539 0.000 2.311 46 M HA 0.529 5.007 4.480 -0.003 0.000 0.325 46 M C -1.479 174.406 176.300 -0.693 0.000 1.061 46 M CA -0.583 54.500 55.300 -0.362 0.000 0.957 46 M CB 1.359 33.830 32.600 -0.214 0.000 1.646 46 M HN -0.035 nan 8.290 nan 0.000 0.434 47 F N -0.736 119.236 119.950 0.037 0.000 2.662 47 F HA 0.559 5.084 4.527 -0.003 0.000 0.312 47 F C 0.546 176.373 175.800 0.047 0.000 1.113 47 F CA -0.800 57.237 58.000 0.062 0.000 0.951 47 F CB 1.701 40.755 39.000 0.091 0.000 1.344 47 F HN 0.535 nan 8.300 nan 0.000 0.462 48 T N -1.940 112.767 114.554 0.256 0.000 2.824 48 T HA 0.406 4.754 4.350 -0.003 0.000 0.277 48 T C 0.909 175.694 174.700 0.142 0.000 0.975 48 T CA -0.643 61.544 62.100 0.144 0.000 0.966 48 T CB 1.120 70.049 68.868 0.101 0.000 1.054 48 T HN 0.319 nan 8.240 nan 0.000 0.533 49 V N 1.354 121.316 119.914 0.081 0.000 2.261 49 V HA -0.129 3.989 4.120 -0.003 0.000 0.246 49 V C 2.761 178.893 176.094 0.063 0.000 1.047 49 V CA 1.520 63.854 62.300 0.056 0.000 1.015 49 V CB -0.823 31.010 31.823 0.017 0.000 0.642 49 V HN 0.772 nan 8.190 nan 0.000 0.446 50 K N 0.113 120.548 120.400 0.057 0.000 2.152 50 K HA -0.179 4.139 4.320 -0.003 0.000 0.206 50 K C 2.045 178.692 176.600 0.079 0.000 1.048 50 K CA 1.296 57.616 56.287 0.056 0.000 0.933 50 K CB -0.360 32.161 32.500 0.034 0.000 0.721 50 K HN 0.593 nan 8.250 nan 0.000 0.447 51 E N 0.237 120.507 120.200 0.117 0.000 2.072 51 E HA -0.105 4.243 4.350 -0.003 0.000 0.191 51 E C 1.957 178.659 176.600 0.170 0.000 0.985 51 E CA 0.767 57.272 56.400 0.175 0.000 0.801 51 E CB 0.177 30.086 29.700 0.348 0.000 0.750 51 E HN -0.066 nan 8.360 nan 0.000 0.452 52 V N 1.165 121.144 119.914 0.108 0.000 2.287 52 V HA -0.311 3.806 4.120 -0.003 0.000 0.248 52 V C 2.353 178.469 176.094 0.036 0.000 1.053 52 V CA 1.454 63.759 62.300 0.008 0.000 1.027 52 V CB -0.380 31.441 31.823 -0.004 0.000 0.646 52 V HN 0.388 nan 8.190 nan 0.000 0.447 53 M N -0.435 119.198 119.600 0.056 0.000 2.117 53 M HA -0.179 4.299 4.480 -0.003 0.000 0.262 53 M C 2.218 178.542 176.300 0.039 0.000 1.065 53 M CA 2.181 57.515 55.300 0.056 0.000 1.114 53 M CB -1.545 31.098 32.600 0.071 0.000 1.361 53 M HN 0.596 nan 8.290 nan 0.000 0.408 54 H N -0.008 119.025 119.070 -0.061 0.000 2.293 54 H HA -0.194 4.360 4.556 -0.003 0.000 0.300 54 H C 1.731 176.970 175.328 -0.149 0.000 1.082 54 H CA 2.243 58.199 56.048 -0.152 0.000 1.308 54 H CB -0.348 29.231 29.762 -0.305 0.000 1.375 54 H HN 0.275 nan 8.280 nan 0.000 0.495 55 Y N -0.650 119.575 120.300 -0.125 0.000 2.293 55 Y HA -0.088 4.460 4.550 -0.004 0.000 0.291 55 Y C 2.438 178.276 175.900 -0.104 0.000 1.137 55 Y CA 0.894 58.900 58.100 -0.157 0.000 1.202 55 Y CB -0.465 37.937 38.460 -0.098 0.000 0.990 55 Y HN 0.262 nan 8.280 nan 0.000 0.537 56 L N -0.333 120.924 121.223 0.056 0.000 2.056 56 L HA -0.058 4.280 4.340 -0.003 0.000 0.207 56 L C 2.443 179.372 176.870 0.097 0.000 1.078 56 L CA 2.055 56.922 54.840 0.046 0.000 0.749 56 L CB -1.122 40.938 42.059 0.002 0.000 0.901 56 L HN 0.201 nan 8.230 nan 0.000 0.433 57 G N -1.825 106.988 108.800 0.022 0.000 2.408 57 G HA2 -0.211 3.747 3.960 -0.003 0.000 0.217 57 G HA3 -0.211 3.747 3.960 -0.003 0.000 0.217 57 G C 1.396 176.301 174.900 0.008 0.000 1.150 57 G CA 0.281 45.393 45.100 0.020 0.000 0.776 57 G HN 0.371 nan 8.290 nan 0.000 0.542 58 Q N -0.464 119.291 119.800 -0.075 0.000 2.119 58 Q HA -0.074 4.264 4.340 -0.003 0.000 0.201 58 Q C 2.103 178.155 176.000 0.088 0.000 0.972 58 Q CA 0.849 56.627 55.803 -0.041 0.000 0.847 58 Q CB -0.522 28.140 28.738 -0.126 0.000 0.903 58 Q HN 0.675 nan 8.270 nan 0.000 0.433 59 Y N 1.188 121.500 120.300 0.019 0.000 2.114 59 Y HA -0.207 4.341 4.550 -0.003 0.000 0.284 59 Y C 2.100 178.034 175.900 0.056 0.000 1.143 59 Y CA 1.506 59.631 58.100 0.041 0.000 1.135 59 Y CB -0.285 38.198 38.460 0.037 0.000 0.980 59 Y HN -0.010 nan 8.280 nan 0.000 0.499 60 I N -0.472 120.251 120.570 0.256 0.000 2.286 60 I HA -0.352 3.816 4.170 -0.003 0.000 0.248 60 I C 2.583 178.785 176.117 0.142 0.000 1.115 60 I CA 1.612 63.028 61.300 0.192 0.000 1.392 60 I CB -0.345 37.804 38.000 0.249 0.000 1.065 60 I HN 0.345 nan 8.210 nan 0.000 0.418 61 M N -0.166 119.517 119.600 0.139 0.000 2.099 61 M HA -0.174 4.304 4.480 -0.003 0.000 0.262 61 M C 2.392 178.743 176.300 0.085 0.000 1.067 61 M CA 1.587 56.995 55.300 0.179 0.000 1.124 61 M CB -0.040 32.623 32.600 0.104 0.000 1.353 61 M HN 0.049 nan 8.290 nan 0.000 0.410 62 V N 0.631 120.552 119.914 0.011 0.000 2.295 62 V HA -0.298 3.820 4.120 -0.003 0.000 0.246 62 V C 1.860 177.899 176.094 -0.092 0.000 1.049 62 V CA 1.825 64.104 62.300 -0.035 0.000 1.024 62 V CB -0.624 31.170 31.823 -0.048 0.000 0.648 62 V HN 0.446 nan 8.190 nan 0.000 0.447 63 K N -0.457 119.838 120.400 -0.174 0.000 2.525 63 K HA 0.052 4.370 4.320 -0.003 0.000 0.192 63 K C 0.181 176.696 176.600 -0.142 0.000 1.029 63 K CA 0.018 56.186 56.287 -0.198 0.000 1.029 63 K CB -0.050 32.240 32.500 -0.350 0.000 0.814 63 K HN 0.542 nan 8.250 nan 0.000 0.503 64 Q N 0.454 120.181 119.800 -0.121 0.000 2.443 64 Q HA -0.192 4.146 4.340 -0.003 0.000 0.337 64 Q C 0.290 176.148 176.000 -0.236 0.000 1.401 64 Q CA 0.158 55.822 55.803 -0.231 0.000 0.943 64 Q CB -1.745 26.841 28.738 -0.253 0.000 1.177 64 Q HN 0.429 nan 8.270 nan 0.000 0.394 65 L N -0.361 120.803 121.223 -0.098 0.000 2.558 65 L HA 0.039 4.377 4.340 -0.003 0.000 0.225 65 L C 1.017 177.868 176.870 -0.031 0.000 1.128 65 L CA 0.199 55.022 54.840 -0.029 0.000 0.868 65 L CB -0.254 41.838 42.059 0.055 0.000 1.006 65 L HN 0.429 nan 8.230 nan 0.000 0.454 66 Y N -1.255 119.010 120.300 -0.058 0.000 2.354 66 Y HA 0.491 5.039 4.550 -0.003 0.000 0.322 66 Y C -0.093 175.757 175.900 -0.083 0.000 1.253 66 Y CA -2.024 56.017 58.100 -0.097 0.000 1.272 66 Y CB 0.232 38.630 38.460 -0.102 0.000 1.255 66 Y HN -0.110 nan 8.280 nan 0.000 0.500 67 D N 1.008 121.424 120.400 0.027 0.000 2.302 67 D HA 0.082 4.720 4.640 -0.003 0.000 0.248 67 D C 0.689 177.019 176.300 0.049 0.000 1.094 67 D CA -0.265 53.706 54.000 -0.049 0.000 0.897 67 D CB 1.183 41.943 40.800 -0.067 0.000 1.200 67 D HN 0.590 nan 8.370 nan 0.000 0.429 68 Q N 1.856 121.633 119.800 -0.039 0.000 2.230 68 Q HA -0.131 4.207 4.340 -0.003 0.000 0.202 68 Q C 1.383 177.415 176.000 0.054 0.000 0.963 68 Q CA 1.204 57.028 55.803 0.034 0.000 0.866 68 Q CB 0.032 28.752 28.738 -0.029 0.000 0.931 68 Q HN 0.622 nan 8.270 nan 0.000 0.452 69 Q N 0.217 120.022 119.800 0.008 0.000 2.134 69 Q HA 0.020 4.358 4.340 -0.003 0.000 0.195 69 Q C 0.082 176.077 176.000 -0.009 0.000 0.958 69 Q CA 0.704 56.508 55.803 0.001 0.000 0.840 69 Q CB 0.703 29.432 28.738 -0.016 0.000 0.918 69 Q HN 0.145 nan 8.270 nan 0.000 0.467 70 E N 1.050 121.213 120.200 -0.063 0.000 2.561 70 E HA 0.067 4.415 4.350 -0.003 0.000 0.225 70 E C -0.089 176.362 176.600 -0.248 0.000 1.035 70 E CA -0.155 56.131 56.400 -0.189 0.000 0.904 70 E CB 0.762 30.279 29.700 -0.305 0.000 1.291 70 E HN 0.396 nan 8.360 nan 0.000 0.444 71 Q N -0.077 119.677 119.800 -0.077 0.000 2.439 71 Q HA -0.180 4.158 4.340 -0.003 0.000 0.211 71 Q C 1.241 177.167 176.000 -0.123 0.000 0.978 71 Q CA 1.175 56.956 55.803 -0.036 0.000 0.897 71 Q CB -0.303 28.363 28.738 -0.121 0.000 0.956 71 Q HN 0.634 nan 8.270 nan 0.000 0.483 72 H N -2.159 116.879 119.070 -0.053 0.000 2.548 72 H HA 0.149 4.703 4.556 -0.003 0.000 0.268 72 H C 0.396 175.660 175.328 -0.106 0.000 0.975 72 H CA -0.087 55.914 56.048 -0.078 0.000 1.195 72 H CB 0.081 29.812 29.762 -0.051 0.000 1.397 72 H HN -0.023 nan 8.280 nan 0.000 0.572 73 M N 2.150 121.504 119.600 -0.410 0.000 2.146 73 M HA 0.259 4.737 4.480 -0.003 0.000 0.357 73 M C -0.858 175.311 176.300 -0.218 0.000 1.261 73 M CA -0.679 54.449 55.300 -0.286 0.000 1.106 73 M CB 1.615 34.051 32.600 -0.274 0.000 1.612 73 M HN 0.048 nan 8.290 nan 0.000 0.470 74 V N 5.289 124.971 119.914 -0.387 0.000 2.487 74 V HA 0.318 4.436 4.120 -0.003 0.000 0.298 74 V C -1.145 174.809 176.094 -0.233 0.000 1.028 74 V CA -0.855 61.212 62.300 -0.388 0.000 0.860 74 V CB 1.786 33.061 31.823 -0.915 0.000 0.991 74 V HN 0.691 nan 8.190 nan 0.000 0.427 75 Y N 5.071 125.288 120.300 -0.138 0.000 2.342 75 Y HA 0.443 4.992 4.550 -0.002 0.000 0.338 75 Y C 0.915 176.819 175.900 0.007 0.000 0.965 75 Y CA -0.747 57.318 58.100 -0.057 0.000 1.159 75 Y CB 1.293 39.719 38.460 -0.057 0.000 1.157 75 Y HN 0.797 nan 8.280 nan 0.000 0.486 76 C N 2.266 121.289 119.300 -0.462 0.000 3.336 76 C HA 0.564 5.022 4.460 -0.003 0.000 0.291 76 C C 1.245 176.035 174.990 -0.335 0.000 1.363 76 C CA -0.275 58.620 59.018 -0.206 0.000 1.737 76 C CB -0.902 26.866 27.740 0.046 0.000 2.274 76 C HN 1.047 nan 8.230 nan 0.000 0.663 77 G N 0.479 108.773 108.800 -0.844 0.000 2.353 77 G HA2 0.409 4.367 3.960 -0.003 0.000 0.239 77 G HA3 0.409 4.367 3.960 -0.003 0.000 0.239 77 G C 1.196 176.053 174.900 -0.071 0.000 1.295 77 G CA 0.767 45.606 45.100 -0.436 0.000 0.884 77 G HN 1.748 nan 8.290 nan 0.000 0.537 78 G N 0.980 109.781 108.800 0.001 0.000 2.148 78 G HA2 -0.252 3.706 3.960 -0.003 0.000 0.254 78 G HA3 -0.252 3.706 3.960 -0.003 0.000 0.254 78 G C 0.171 175.098 174.900 0.046 0.000 0.981 78 G CA 0.592 45.722 45.100 0.049 0.000 0.670 78 G HN 0.939 nan 8.290 nan 0.000 0.528 79 D N -0.910 119.511 120.400 0.034 0.000 2.433 79 D HA 0.462 5.100 4.640 -0.003 0.000 0.236 79 D C 1.628 177.968 176.300 0.068 0.000 1.026 79 D CA -0.805 53.239 54.000 0.075 0.000 0.884 79 D CB 1.480 42.344 40.800 0.107 0.000 1.384 79 D HN -0.042 nan 8.370 nan 0.000 0.477 80 L N 2.169 123.447 121.223 0.092 0.000 2.265 80 L HA -0.163 4.175 4.340 -0.003 0.000 0.215 80 L C 2.311 179.185 176.870 0.007 0.000 1.117 80 L CA 0.511 55.376 54.840 0.042 0.000 0.782 80 L CB -0.169 41.911 42.059 0.036 0.000 0.914 80 L HN 0.437 nan 8.230 nan 0.000 0.441 81 L N 0.026 121.276 121.223 0.046 0.000 2.093 81 L HA -0.054 4.284 4.340 -0.003 0.000 0.208 81 L C 2.312 179.176 176.870 -0.009 0.000 1.085 81 L CA 2.060 56.895 54.840 -0.008 0.000 0.755 81 L CB -1.056 41.068 42.059 0.108 0.000 0.904 81 L HN 0.104 nan 8.230 nan 0.000 0.435 82 G N -1.225 107.580 108.800 0.008 0.000 2.422 82 G HA2 -0.280 3.678 3.960 -0.003 0.000 0.218 82 G HA3 -0.280 3.678 3.960 -0.003 0.000 0.218 82 G C 1.486 176.365 174.900 -0.035 0.000 1.140 82 G CA 0.665 45.749 45.100 -0.027 0.000 0.775 82 G HN 0.563 nan 8.290 nan 0.000 0.545 83 E N -0.323 119.861 120.200 -0.025 0.000 2.150 83 E HA -0.080 4.268 4.350 -0.003 0.000 0.193 83 E C 2.295 178.873 176.600 -0.037 0.000 0.985 83 E CA 0.595 56.979 56.400 -0.025 0.000 0.814 83 E CB -0.135 29.556 29.700 -0.015 0.000 0.752 83 E HN 0.330 nan 8.360 nan 0.000 0.466 84 L N 0.676 121.868 121.223 -0.051 0.000 2.095 84 L HA -0.032 4.306 4.340 -0.003 0.000 0.204 84 L C 2.085 178.909 176.870 -0.077 0.000 1.080 84 L CA 1.329 56.129 54.840 -0.067 0.000 0.759 84 L CB -0.197 41.808 42.059 -0.090 0.000 0.914 84 L HN 0.202 nan 8.230 nan 0.000 0.439 85 L N -0.481 120.689 121.223 -0.089 0.000 2.291 85 L HA 0.095 4.433 4.340 -0.003 0.000 0.214 85 L C 1.581 178.406 176.870 -0.075 0.000 1.120 85 L CA 0.753 55.526 54.840 -0.112 0.000 0.799 85 L CB -0.806 41.162 42.059 -0.152 0.000 0.925 85 L HN 0.559 nan 8.230 nan 0.000 0.446 86 G N 0.765 109.534 108.800 -0.051 0.000 2.147 86 G HA2 -0.263 3.695 3.960 -0.003 0.000 0.244 86 G HA3 -0.263 3.695 3.960 -0.003 0.000 0.244 86 G C 0.144 175.029 174.900 -0.025 0.000 1.005 86 G CA 0.027 45.106 45.100 -0.034 0.000 0.713 86 G HN 0.410 nan 8.290 nan 0.000 0.515 87 R N -1.581 118.903 120.500 -0.027 0.000 2.774 87 R HA 0.547 4.885 4.340 -0.003 0.000 0.272 87 R C 0.561 176.836 176.300 -0.041 0.000 1.000 87 R CA -0.836 55.257 56.100 -0.011 0.000 0.906 87 R CB 0.977 31.290 30.300 0.022 0.000 1.227 87 R HN 0.157 nan 8.270 nan 0.000 0.468 88 Q N 0.140 119.905 119.800 -0.058 0.000 2.408 88 Q HA 0.105 4.443 4.340 -0.003 0.000 0.205 88 Q C -0.113 175.705 176.000 -0.302 0.000 0.919 88 Q CA 0.392 56.069 55.803 -0.210 0.000 0.932 88 Q CB 0.818 29.497 28.738 -0.097 0.000 1.058 88 Q HN 0.636 nan 8.270 nan 0.000 0.517 89 S N -0.850 114.825 115.700 -0.042 0.000 2.587 89 S HA 0.688 5.156 4.470 -0.003 0.000 0.269 89 S C -1.173 173.542 174.600 0.191 0.000 1.154 89 S CA -1.075 57.140 58.200 0.026 0.000 0.824 89 S CB 1.216 64.456 63.200 0.067 0.000 1.118 89 S HN 0.251 nan 8.310 nan 0.000 0.462 90 F N -1.511 118.438 119.950 -0.002 0.000 2.741 90 F HA 0.856 5.381 4.527 -0.003 0.000 0.311 90 F C -0.945 174.874 175.800 0.031 0.000 1.149 90 F CA -0.733 57.268 58.000 0.002 0.000 0.930 90 F CB 1.227 40.210 39.000 -0.028 0.000 1.312 90 F HN 0.756 nan 8.300 nan 0.000 0.450 91 S N 0.758 116.550 115.700 0.153 0.000 2.454 91 S HA 0.535 5.003 4.470 -0.003 0.000 0.306 91 S C 0.298 175.007 174.600 0.181 0.000 1.100 91 S CA -0.534 57.727 58.200 0.101 0.000 1.087 91 S CB 1.614 64.919 63.200 0.175 0.000 1.019 91 S HN 0.697 nan 8.310 nan 0.000 0.480 92 V N 5.952 125.938 119.914 0.120 0.000 2.913 92 V HA -0.051 4.067 4.120 -0.003 0.000 0.260 92 V C 2.367 178.497 176.094 0.060 0.000 1.098 92 V CA 1.674 64.055 62.300 0.135 0.000 1.121 92 V CB -0.643 31.235 31.823 0.093 0.000 0.714 92 V HN 0.881 nan 8.190 nan 0.000 0.487 93 K N 0.152 120.573 120.400 0.034 0.000 2.365 93 K HA -0.074 4.244 4.320 -0.003 0.000 0.199 93 K C -0.051 176.533 176.600 -0.026 0.000 1.045 93 K CA 1.006 57.266 56.287 -0.044 0.000 0.962 93 K CB 0.229 32.618 32.500 -0.185 0.000 0.759 93 K HN 0.451 nan 8.250 nan 0.000 0.469 94 D N 1.044 121.445 120.400 0.002 0.000 2.513 94 D HA 0.074 4.712 4.640 -0.003 0.000 0.295 94 D C -2.141 174.129 176.300 -0.051 0.000 1.202 94 D CA -1.197 52.795 54.000 -0.014 0.000 0.849 94 D CB 1.528 42.335 40.800 0.012 0.000 1.116 94 D HN 0.153 nan 8.370 nan 0.000 0.502 95 P HA -0.093 nan 4.420 nan 0.000 0.236 95 P C 1.529 178.484 177.300 -0.575 0.000 1.172 95 P CA 0.402 63.237 63.100 -0.441 0.000 0.759 95 P CB 0.642 31.889 31.700 -0.754 0.000 0.843 96 S N 1.470 117.005 115.700 -0.276 0.000 2.378 96 S HA -0.117 4.351 4.470 -0.003 0.000 0.229 96 S C -0.533 173.991 174.600 -0.128 0.000 1.052 96 S CA 2.018 60.141 58.200 -0.129 0.000 1.084 96 S CB -1.559 61.625 63.200 -0.027 0.000 0.950 96 S HN 0.212 nan 8.310 nan 0.000 0.440 97 P HA -0.037 nan 4.420 nan 0.000 0.218 97 P C 1.539 178.696 177.300 -0.238 0.000 1.149 97 P CA 0.633 63.642 63.100 -0.150 0.000 0.817 97 P CB -0.078 31.544 31.700 -0.130 0.000 0.785 98 L N -1.583 119.417 121.223 -0.371 0.000 2.027 98 L HA -0.153 4.185 4.340 -0.003 0.000 0.206 98 L C 2.165 178.963 176.870 -0.120 0.000 1.074 98 L CA 1.963 56.568 54.840 -0.391 0.000 0.745 98 L CB -1.432 40.329 42.059 -0.496 0.000 0.898 98 L HN -0.106 nan 8.230 nan 0.000 0.433 99 Y N -0.206 120.031 120.300 -0.105 0.000 2.274 99 Y HA -0.200 4.349 4.550 -0.003 0.000 0.290 99 Y C 2.508 178.368 175.900 -0.066 0.000 1.145 99 Y CA 1.145 59.203 58.100 -0.069 0.000 1.203 99 Y CB -1.232 37.203 38.460 -0.042 0.000 0.984 99 Y HN 0.402 nan 8.280 nan 0.000 0.533 100 D N -0.601 119.847 120.400 0.079 0.000 2.117 100 D HA -0.181 4.457 4.640 -0.003 0.000 0.198 100 D C 2.341 178.634 176.300 -0.011 0.000 0.982 100 D CA 1.094 55.108 54.000 0.023 0.000 0.828 100 D CB -0.156 40.641 40.800 -0.005 0.000 0.967 100 D HN 0.078 nan 8.370 nan 0.000 0.464 101 M N 0.184 119.754 119.600 -0.049 0.000 2.117 101 M HA -0.129 4.349 4.480 -0.003 0.000 0.262 101 M C 1.909 178.183 176.300 -0.045 0.000 1.065 101 M CA 1.284 56.544 55.300 -0.068 0.000 1.114 101 M CB -0.600 31.926 32.600 -0.123 0.000 1.361 101 M HN 0.169 nan 8.290 nan 0.000 0.408 102 L N -0.266 120.945 121.223 -0.021 0.000 2.046 102 L HA -0.219 4.119 4.340 -0.003 0.000 0.208 102 L C 2.835 179.701 176.870 -0.007 0.000 1.077 102 L CA 1.314 56.149 54.840 -0.009 0.000 0.747 102 L CB -0.951 41.124 42.059 0.027 0.000 0.896 102 L HN 0.355 nan 8.230 nan 0.000 0.432 103 R N 1.384 121.886 120.500 0.002 0.000 2.127 103 R HA -0.178 4.160 4.340 -0.003 0.000 0.238 103 R C 1.923 178.217 176.300 -0.010 0.000 1.134 103 R CA 1.608 57.705 56.100 -0.005 0.000 0.975 103 R CB -0.103 30.197 30.300 0.001 0.000 0.865 103 R HN 0.360 nan 8.270 nan 0.000 0.447 104 K N -0.302 120.089 120.400 -0.015 0.000 2.365 104 K HA 0.063 4.381 4.320 -0.003 0.000 0.197 104 K C 0.930 177.517 176.600 -0.023 0.000 1.042 104 K CA 0.678 56.953 56.287 -0.019 0.000 0.987 104 K CB 0.218 32.704 32.500 -0.023 0.000 0.779 104 K HN 0.226 nan 8.250 nan 0.000 0.484 105 N N 0.075 118.759 118.700 -0.027 0.000 2.197 105 N HA 0.145 4.883 4.740 -0.003 0.000 0.228 105 N C -0.789 174.706 175.510 -0.023 0.000 1.212 105 N CA 0.111 53.142 53.050 -0.032 0.000 0.883 105 N CB 1.204 39.661 38.487 -0.051 0.000 1.107 105 N HN 0.018 nan 8.380 nan 0.000 0.519 106 L N 1.377 122.592 121.223 -0.013 0.000 2.385 106 L HA 0.544 4.882 4.340 -0.003 0.000 0.273 106 L C -0.724 176.148 176.870 0.003 0.000 0.990 106 L CA -0.818 54.023 54.840 0.001 0.000 0.821 106 L CB 2.650 44.712 42.059 0.004 0.000 1.279 106 L HN -0.321 nan 8.230 nan 0.000 0.412 107 V N 1.036 120.956 119.914 0.011 0.000 2.495 107 V HA 0.416 4.534 4.120 -0.003 0.000 0.298 107 V C 0.528 176.628 176.094 0.012 0.000 1.031 107 V CA -0.645 61.659 62.300 0.007 0.000 0.871 107 V CB 1.842 33.669 31.823 0.006 0.000 0.988 107 V HN 0.897 nan 8.190 nan 0.000 0.432 108 T N 0.000 114.558 114.554 0.006 0.000 3.816 108 T HA 0.000 4.348 4.350 -0.003 0.000 0.228 108 T CA 0.000 62.104 62.100 0.006 0.000 1.349 108 T CB 0.000 68.869 68.868 0.001 0.000 0.612 108 T HN 0.000 nan 8.240 nan 0.000 0.658