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 1zhq_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASYKVNIPAG PLWSNAEAQQ VGPKIAAAHQ GNFTGQWTTV VESAMSVVEV DATA SEQUENCE ELQVENTGIH EFKTDVLAGP LWSNDEAQKL GPQIAASYGA EFTGQWRTIV DATA SEQUENCE EGVMSVIQIK YTF 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.663 177.584 0.131 0.000 1.274 1 A CA 0.000 52.089 52.037 0.086 0.000 0.836 1 A CB 0.000 19.046 19.000 0.077 0.000 0.831 2 S N -0.001 115.783 115.700 0.139 0.000 2.704 2 S HA 1.016 5.495 4.470 0.014 0.000 0.296 2 S C -0.710 174.044 174.600 0.256 0.000 1.138 2 S CA -0.152 58.148 58.200 0.168 0.000 0.875 2 S CB 1.747 64.978 63.200 0.052 0.000 1.151 2 S HN 2.161 nan 8.310 nan 0.000 0.500 3 Y N -1.856 118.460 120.300 0.026 0.000 2.689 3 Y HA 0.780 5.339 4.550 0.015 0.000 0.333 3 Y C -1.643 174.270 175.900 0.021 0.000 1.208 3 Y CA -1.266 56.845 58.100 0.019 0.000 1.055 3 Y CB 0.685 39.156 38.460 0.018 0.000 1.304 3 Y HN 0.761 nan 8.280 nan 0.000 0.455 4 K N 1.901 122.315 120.400 0.023 0.000 2.316 4 K HA 0.783 5.111 4.320 0.014 0.000 0.251 4 K C -1.317 175.296 176.600 0.021 0.000 0.934 4 K CA -1.057 55.196 56.287 -0.057 0.000 0.802 4 K CB 2.978 35.468 32.500 -0.017 0.000 1.171 4 K HN 0.780 nan 8.250 nan 0.000 0.426 5 V N -1.214 118.686 119.914 -0.023 0.000 3.114 5 V HA 0.521 4.649 4.120 0.014 0.000 0.308 5 V C -1.151 174.944 176.094 0.001 0.000 1.168 5 V CA -1.154 61.158 62.300 0.020 0.000 1.015 5 V CB 2.082 33.931 31.823 0.044 0.000 1.050 5 V HN 0.626 nan 8.190 nan 0.000 0.433 6 N N 1.969 120.674 118.700 0.008 0.000 2.479 6 N HA 0.665 5.414 4.740 0.014 0.000 0.285 6 N C -0.913 174.583 175.510 -0.023 0.000 1.075 6 N CA -0.171 52.887 53.050 0.013 0.000 0.967 6 N CB 1.738 40.238 38.487 0.022 0.000 1.137 6 N HN 0.753 nan 8.380 nan 0.000 0.472 7 I N 2.675 123.223 120.570 -0.037 0.000 2.474 7 I HA 0.339 4.517 4.170 0.014 0.000 0.294 7 I C -2.215 173.861 176.117 -0.068 0.000 1.005 7 I CA -2.341 58.893 61.300 -0.109 0.000 1.113 7 I CB 2.338 40.201 38.000 -0.228 0.000 1.289 7 I HN 0.146 nan 8.210 nan 0.000 0.436 8 P HA 0.049 nan 4.420 nan 0.000 0.267 8 P C -0.208 177.070 177.300 -0.036 0.000 1.200 8 P CA 0.121 63.201 63.100 -0.034 0.000 0.772 8 P CB 0.821 32.506 31.700 -0.025 0.000 0.855 9 A N 1.977 124.778 122.820 -0.032 0.000 2.653 9 A HA 0.591 4.920 4.320 0.014 0.000 0.248 9 A C 0.787 178.343 177.584 -0.047 0.000 1.211 9 A CA 0.564 52.569 52.037 -0.052 0.000 0.991 9 A CB -0.423 18.523 19.000 -0.090 0.000 1.252 9 A HN 0.784 nan 8.150 nan 0.000 0.593 10 G N 0.311 109.092 108.800 -0.032 0.000 2.760 10 G HA2 -0.064 3.905 3.960 0.014 0.000 0.246 10 G HA3 -0.064 3.905 3.960 0.014 0.000 0.246 10 G C -3.066 171.794 174.900 -0.065 0.000 1.359 10 G CA -0.383 44.701 45.100 -0.026 0.000 0.861 10 G HN 0.397 nan 8.290 nan 0.000 0.541 11 P HA 0.397 nan 4.420 nan 0.000 0.271 11 P C -0.229 176.875 177.300 -0.327 0.000 1.220 11 P CA 0.105 63.046 63.100 -0.265 0.000 0.768 11 P CB 0.687 32.208 31.700 -0.298 0.000 0.848 12 L N 3.938 124.924 121.223 -0.396 0.000 2.316 12 L HA 0.323 4.672 4.340 0.014 0.000 0.280 12 L C 0.606 177.249 176.870 -0.378 0.000 1.006 12 L CA -0.562 54.066 54.840 -0.354 0.000 0.836 12 L CB 1.296 43.072 42.059 -0.472 0.000 1.221 12 L HN 0.448 nan 8.230 nan 0.000 0.418 13 W N 1.677 122.944 121.300 -0.055 0.000 3.180 13 W HA 0.066 4.734 4.660 0.014 0.000 0.254 13 W C 0.947 177.492 176.519 0.043 0.000 1.318 13 W CA -0.087 57.268 57.345 0.015 0.000 1.608 13 W CB 0.251 29.712 29.460 0.001 0.000 1.124 13 W HN 0.562 nan 8.180 nan 0.000 0.694 14 S N -2.050 113.717 115.700 0.112 0.000 2.587 14 S HA 0.132 4.611 4.470 0.014 0.000 0.269 14 S C 0.342 174.935 174.600 -0.013 0.000 1.154 14 S CA -0.750 57.532 58.200 0.137 0.000 0.824 14 S CB 1.027 64.296 63.200 0.115 0.000 1.118 14 S HN 0.132 nan 8.310 nan 0.000 0.462 15 N N 0.686 119.509 118.700 0.205 0.000 2.166 15 N HA -0.153 4.595 4.740 0.014 0.000 0.186 15 N C 1.802 177.291 175.510 -0.035 0.000 1.019 15 N CA 1.411 54.582 53.050 0.201 0.000 0.856 15 N CB -0.412 38.314 38.487 0.399 0.000 0.993 15 N HN 0.752 nan 8.380 nan 0.000 0.426 16 A N 1.305 124.128 122.820 0.004 0.000 1.883 16 A HA -0.201 4.128 4.320 0.014 0.000 0.217 16 A C 2.078 179.606 177.584 -0.093 0.000 1.186 16 A CA 1.591 53.617 52.037 -0.019 0.000 0.624 16 A CB -0.774 18.231 19.000 0.007 0.000 0.822 16 A HN 0.583 nan 8.150 nan 0.000 0.444 17 E N -0.273 119.847 120.200 -0.133 0.000 2.110 17 E HA -0.113 4.245 4.350 0.014 0.000 0.193 17 E C 2.139 178.553 176.600 -0.309 0.000 0.988 17 E CA 0.939 57.235 56.400 -0.172 0.000 0.804 17 E CB -0.240 29.386 29.700 -0.123 0.000 0.745 17 E HN 0.546 nan 8.360 nan 0.000 0.458 18 A N 0.876 123.381 122.820 -0.525 0.000 1.933 18 A HA -0.193 4.135 4.320 0.014 0.000 0.218 18 A C 2.093 179.405 177.584 -0.453 0.000 1.175 18 A CA 1.255 52.847 52.037 -0.740 0.000 0.628 18 A CB -0.340 17.669 19.000 -1.652 0.000 0.814 18 A HN 0.237 nan 8.150 nan 0.000 0.444 19 Q N -0.313 119.365 119.800 -0.202 0.000 2.297 19 Q HA -0.120 4.229 4.340 0.014 0.000 0.204 19 Q C 1.998 177.944 176.000 -0.089 0.000 0.962 19 Q CA 1.367 57.178 55.803 0.014 0.000 0.879 19 Q CB -0.303 28.492 28.738 0.094 0.000 0.947 19 Q HN 0.837 nan 8.270 nan 0.000 0.462 20 Q N -0.462 119.250 119.800 -0.147 0.000 2.123 20 Q HA -0.015 4.333 4.340 0.014 0.000 0.196 20 Q C 2.161 178.047 176.000 -0.191 0.000 0.958 20 Q CA 1.042 56.767 55.803 -0.129 0.000 0.841 20 Q CB 0.320 28.996 28.738 -0.103 0.000 0.915 20 Q HN 0.135 nan 8.270 nan 0.000 0.455 21 V N 0.305 120.060 119.914 -0.266 0.000 2.535 21 V HA -0.077 4.051 4.120 0.014 0.000 0.246 21 V C 2.204 178.045 176.094 -0.422 0.000 1.045 21 V CA 1.671 63.799 62.300 -0.286 0.000 1.058 21 V CB -0.984 30.682 31.823 -0.262 0.000 0.689 21 V HN 0.491 nan 8.190 nan 0.000 0.461 22 G N 1.176 109.524 108.800 -0.753 0.000 2.513 22 G HA2 -0.230 3.739 3.960 0.014 0.000 0.219 22 G HA3 -0.230 3.739 3.960 0.014 0.000 0.219 22 G C -0.247 174.162 174.900 -0.818 0.000 1.160 22 G CA 1.283 45.580 45.100 -1.338 0.000 0.767 22 G HN 0.491 nan 8.290 nan 0.000 0.571 23 P HA -0.027 nan 4.420 nan 0.000 0.218 23 P C 1.904 179.139 177.300 -0.107 0.000 1.149 23 P CA 1.100 64.128 63.100 -0.120 0.000 0.817 23 P CB 0.116 31.804 31.700 -0.021 0.000 0.785 24 K N -0.494 119.816 120.400 -0.151 0.000 2.062 24 K HA 0.006 4.334 4.320 0.014 0.000 0.205 24 K C 2.110 178.657 176.600 -0.088 0.000 1.051 24 K CA 1.142 57.362 56.287 -0.111 0.000 0.941 24 K CB -1.065 31.365 32.500 -0.116 0.000 0.719 24 K HN 0.255 nan 8.250 nan 0.000 0.440 25 I N 1.210 121.721 120.570 -0.098 0.000 2.226 25 I HA -0.245 3.934 4.170 0.014 0.000 0.245 25 I C 2.443 178.610 176.117 0.084 0.000 1.100 25 I CA 1.051 62.351 61.300 -0.000 0.000 1.374 25 I CB -0.375 37.599 38.000 -0.044 0.000 1.057 25 I HN 0.043 nan 8.210 nan 0.000 0.413 26 A N 0.791 123.621 122.820 0.016 0.000 1.902 26 A HA -0.163 4.166 4.320 0.014 0.000 0.217 26 A C 2.538 180.154 177.584 0.054 0.000 1.181 26 A CA 1.834 53.915 52.037 0.074 0.000 0.623 26 A CB -0.806 18.258 19.000 0.108 0.000 0.818 26 A HN 0.426 nan 8.150 nan 0.000 0.443 27 A N -0.297 122.522 122.820 -0.002 0.000 1.972 27 A HA 0.202 4.530 4.320 0.014 0.000 0.219 27 A C 2.390 179.909 177.584 -0.108 0.000 1.169 27 A CA 1.844 53.854 52.037 -0.045 0.000 0.635 27 A CB -0.809 18.152 19.000 -0.065 0.000 0.810 27 A HN 1.057 nan 8.150 nan 0.000 0.446 28 A N -1.802 120.943 122.820 -0.125 0.000 2.066 28 A HA -0.087 4.241 4.320 0.014 0.000 0.218 28 A C 1.647 178.975 177.584 -0.427 0.000 1.157 28 A CA 1.108 52.977 52.037 -0.280 0.000 0.670 28 A CB -0.556 18.284 19.000 -0.266 0.000 0.804 28 A HN 0.645 nan 8.150 nan 0.000 0.453 29 H N -0.872 118.160 119.070 -0.063 0.000 2.505 29 H HA 0.196 4.760 4.556 0.013 0.000 0.286 29 H C -0.244 175.091 175.328 0.012 0.000 1.072 29 H CA 0.267 56.311 56.048 -0.007 0.000 1.141 29 H CB 0.071 29.841 29.762 0.014 0.000 1.550 29 H HN 0.636 nan 8.280 nan 0.000 0.547 30 Q N -0.083 119.735 119.800 0.029 0.000 2.453 30 Q HA -0.150 4.199 4.340 0.014 0.000 0.294 30 Q C 0.441 176.480 176.000 0.065 0.000 1.295 30 Q CA 0.637 56.468 55.803 0.047 0.000 0.853 30 Q CB -1.233 27.559 28.738 0.091 0.000 1.193 30 Q HN 0.628 nan 8.270 nan 0.000 0.461 31 G N -0.219 108.617 108.800 0.060 0.000 3.105 31 G HA2 0.613 4.581 3.960 0.014 0.000 0.277 31 G HA3 0.613 4.581 3.960 0.014 0.000 0.277 31 G C -0.958 173.972 174.900 0.050 0.000 1.375 31 G CA -0.671 44.452 45.100 0.039 0.000 0.962 31 G HN 0.103 nan 8.290 nan 0.000 0.541 32 N N 0.111 118.838 118.700 0.045 0.000 2.399 32 N HA 0.254 5.002 4.740 0.014 0.000 0.280 32 N C -1.424 174.157 175.510 0.117 0.000 1.008 32 N CA -0.421 52.672 53.050 0.071 0.000 0.894 32 N CB 2.537 41.045 38.487 0.035 0.000 1.273 32 N HN 0.334 nan 8.380 nan 0.000 0.486 33 F N 2.712 122.657 119.950 -0.009 0.000 2.578 33 F HA 0.017 4.552 4.527 0.013 0.000 0.376 33 F C 1.858 177.662 175.800 0.005 0.000 1.085 33 F CA -0.023 57.975 58.000 -0.003 0.000 1.260 33 F CB 0.622 39.620 39.000 -0.003 0.000 1.095 33 F HN 0.473 nan 8.300 nan 0.000 0.573 34 T N 1.767 116.052 114.554 -0.448 0.000 3.100 34 T HA 0.288 4.647 4.350 0.014 0.000 0.253 34 T C 1.495 175.783 174.700 -0.687 0.000 1.118 34 T CA 0.533 62.375 62.100 -0.430 0.000 1.058 34 T CB -0.391 68.334 68.868 -0.238 0.000 0.953 34 T HN 1.474 nan 8.240 nan 0.000 0.515 35 G N 0.553 108.376 108.800 -1.627 0.000 2.234 35 G HA2 -0.197 3.771 3.960 0.014 0.000 0.235 35 G HA3 -0.197 3.771 3.960 0.014 0.000 0.235 35 G C -0.014 174.628 174.900 -0.430 0.000 0.997 35 G CA -0.170 44.266 45.100 -1.107 0.000 0.623 35 G HN 0.620 nan 8.290 nan 0.000 0.514 36 Q N 0.188 119.794 119.800 -0.323 0.000 2.230 36 Q HA 0.614 4.962 4.340 0.014 0.000 0.248 36 Q C 0.257 176.459 176.000 0.336 0.000 0.915 36 Q CA -0.117 55.706 55.803 0.033 0.000 0.900 36 Q CB 1.640 30.349 28.738 -0.049 0.000 1.229 36 Q HN 0.825 nan 8.270 nan 0.000 0.439 37 W N -0.266 121.081 121.300 0.079 0.000 3.005 37 W HA 0.650 5.317 4.660 0.013 0.000 0.343 37 W C -1.665 174.873 176.519 0.032 0.000 1.243 37 W CA -0.819 56.587 57.345 0.102 0.000 1.186 37 W CB 0.691 30.245 29.460 0.156 0.000 1.453 37 W HN 0.399 nan 8.180 nan 0.000 0.575 38 T N 0.975 115.581 114.554 0.087 0.000 2.923 38 T HA 0.376 4.734 4.350 0.014 0.000 0.311 38 T C -0.989 173.726 174.700 0.025 0.000 1.183 38 T CA -0.508 61.503 62.100 -0.148 0.000 1.020 38 T CB 2.192 71.001 68.868 -0.098 0.000 1.165 38 T HN 0.375 nan 8.240 nan 0.000 0.482 39 T N 2.189 116.703 114.554 -0.068 0.000 2.767 39 T HA 0.397 4.755 4.350 0.014 0.000 0.288 39 T C 1.524 176.199 174.700 -0.042 0.000 0.963 39 T CA -0.458 61.639 62.100 -0.004 0.000 1.019 39 T CB 0.844 69.694 68.868 -0.031 0.000 0.923 39 T HN 0.589 nan 8.240 nan 0.000 0.468 40 V N 1.749 121.647 119.914 -0.028 0.000 3.621 40 V HA 0.415 4.543 4.120 0.014 0.000 0.263 40 V C 0.282 176.357 176.094 -0.031 0.000 1.272 40 V CA 0.025 62.307 62.300 -0.030 0.000 1.080 40 V CB 0.203 32.015 31.823 -0.018 0.000 0.816 40 V HN 0.511 nan 8.190 nan 0.000 0.451 41 V N 1.648 121.538 119.914 -0.039 0.000 2.462 41 V HA 0.343 4.471 4.120 0.014 0.000 0.288 41 V C -0.106 175.954 176.094 -0.056 0.000 1.020 41 V CA -0.676 61.603 62.300 -0.035 0.000 0.857 41 V CB 1.450 33.258 31.823 -0.023 0.000 1.013 41 V HN 0.530 nan 8.190 nan 0.000 0.431 42 E N 3.039 123.210 120.200 -0.048 0.000 2.765 42 E HA -0.013 4.345 4.350 0.014 0.000 0.256 42 E C 0.819 177.381 176.600 -0.063 0.000 0.935 42 E CA 1.138 57.502 56.400 -0.060 0.000 0.954 42 E CB 0.293 29.980 29.700 -0.021 0.000 0.908 42 E HN 0.881 nan 8.360 nan 0.000 0.500 43 S N 1.489 117.091 115.700 -0.163 0.000 3.146 43 S HA -0.307 4.171 4.470 0.014 0.000 0.285 43 S C 0.351 174.918 174.600 -0.056 0.000 1.293 43 S CA 1.052 59.176 58.200 -0.126 0.000 1.137 43 S CB -1.369 61.928 63.200 0.163 0.000 1.357 43 S HN 0.813 nan 8.310 nan 0.000 0.678 44 A N -1.669 121.092 122.820 -0.098 0.000 2.150 44 A HA 0.753 5.081 4.320 0.014 0.000 0.191 44 A C 0.131 177.683 177.584 -0.053 0.000 1.591 44 A CA 0.928 52.947 52.037 -0.030 0.000 1.142 44 A CB 0.569 19.573 19.000 0.006 0.000 1.326 44 A HN 0.606 nan 8.150 nan 0.000 0.470 45 M N 0.111 119.662 119.600 -0.083 0.000 2.325 45 M HA 0.638 5.126 4.480 0.014 0.000 0.285 45 M C -1.946 174.322 176.300 -0.053 0.000 1.119 45 M CA -0.229 55.036 55.300 -0.058 0.000 0.959 45 M CB 1.991 34.575 32.600 -0.027 0.000 1.737 45 M HN 0.004 nan 8.290 nan 0.000 0.486 46 S N 2.129 117.811 115.700 -0.029 0.000 2.599 46 S HA 0.976 5.454 4.470 0.014 0.000 0.287 46 S C -1.266 173.368 174.600 0.057 0.000 1.105 46 S CA -0.671 57.559 58.200 0.049 0.000 0.899 46 S CB 2.072 65.338 63.200 0.109 0.000 1.100 46 S HN 1.075 nan 8.310 nan 0.000 0.482 47 V N -0.712 119.270 119.914 0.114 0.000 2.914 47 V HA 0.973 5.102 4.120 0.014 0.000 0.314 47 V C -0.602 175.598 176.094 0.177 0.000 1.084 47 V CA -0.990 61.362 62.300 0.087 0.000 0.963 47 V CB 1.386 33.239 31.823 0.051 0.000 1.025 47 V HN 0.825 nan 8.190 nan 0.000 0.432 48 V N -0.197 119.800 119.914 0.137 0.000 2.555 48 V HA 0.653 4.781 4.120 0.014 0.000 0.302 48 V C -0.125 176.118 176.094 0.248 0.000 1.038 48 V CA -0.546 61.913 62.300 0.265 0.000 0.887 48 V CB 1.420 33.287 31.823 0.074 0.000 0.991 48 V HN 1.157 nan 8.190 nan 0.000 0.434 49 E N 2.858 123.243 120.200 0.308 0.000 2.290 49 E HA 0.517 4.875 4.350 0.014 0.000 0.277 49 E C -1.232 175.471 176.600 0.171 0.000 1.035 49 E CA -0.346 56.146 56.400 0.153 0.000 0.873 49 E CB 1.445 31.184 29.700 0.065 0.000 1.029 49 E HN 0.732 nan 8.360 nan 0.000 0.419 50 V N 4.768 124.728 119.914 0.076 0.000 2.638 50 V HA 0.197 4.325 4.120 0.014 0.000 0.306 50 V C -0.323 175.738 176.094 -0.056 0.000 1.052 50 V CA -0.844 61.487 62.300 0.052 0.000 0.885 50 V CB 1.686 33.534 31.823 0.042 0.000 0.999 50 V HN 0.742 nan 8.190 nan 0.000 0.424 51 E N 4.620 124.784 120.200 -0.060 0.000 2.194 51 E HA 0.552 4.910 4.350 0.014 0.000 0.284 51 E C -1.357 175.138 176.600 -0.175 0.000 1.035 51 E CA -0.382 55.938 56.400 -0.132 0.000 0.836 51 E CB 0.931 30.587 29.700 -0.073 0.000 1.070 51 E HN 0.577 nan 8.360 nan 0.000 0.401 52 L N 3.196 124.186 121.223 -0.388 0.000 2.322 52 L HA 0.371 4.719 4.340 0.014 0.000 0.269 52 L C 0.082 176.808 176.870 -0.241 0.000 1.012 52 L CA -1.190 53.434 54.840 -0.359 0.000 0.815 52 L CB 1.774 43.482 42.059 -0.585 0.000 1.295 52 L HN 0.461 nan 8.230 nan 0.000 0.438 53 Q N 0.620 120.417 119.800 -0.006 0.000 2.230 53 Q HA 0.217 4.565 4.340 0.014 0.000 0.253 53 Q C 0.858 177.012 176.000 0.258 0.000 0.919 53 Q CA -0.371 55.501 55.803 0.115 0.000 0.908 53 Q CB 2.355 31.154 28.738 0.101 0.000 1.245 53 Q HN 0.449 nan 8.270 nan 0.000 0.437 54 V N 1.105 121.190 119.914 0.284 0.000 2.407 54 V HA -0.183 3.945 4.120 0.014 0.000 0.248 54 V C 0.819 177.019 176.094 0.176 0.000 1.055 54 V CA 1.745 64.197 62.300 0.254 0.000 1.049 54 V CB -0.109 31.797 31.823 0.139 0.000 0.662 54 V HN 0.715 nan 8.190 nan 0.000 0.455 55 E N 0.406 120.692 120.200 0.144 0.000 2.241 55 E HA 0.263 4.621 4.350 0.014 0.000 0.263 55 E C -1.023 175.652 176.600 0.124 0.000 0.882 55 E CA -0.606 55.866 56.400 0.121 0.000 0.769 55 E CB 0.938 30.691 29.700 0.089 0.000 1.185 55 E HN 0.279 nan 8.360 nan 0.000 0.415 56 N N 3.255 122.040 118.700 0.141 0.000 2.426 56 N HA 0.199 4.947 4.740 0.014 0.000 0.257 56 N C -0.553 175.035 175.510 0.131 0.000 1.002 56 N CA -0.055 53.086 53.050 0.151 0.000 0.942 56 N CB 1.689 40.296 38.487 0.201 0.000 1.112 56 N HN 0.580 nan 8.380 nan 0.000 0.499 57 T N -1.152 113.466 114.554 0.107 0.000 2.927 57 T HA 0.927 5.285 4.350 0.014 0.000 0.286 57 T C 0.422 175.158 174.700 0.060 0.000 1.040 57 T CA -0.802 61.341 62.100 0.072 0.000 1.010 57 T CB 2.281 71.178 68.868 0.049 0.000 1.177 57 T HN 0.539 nan 8.240 nan 0.000 0.546 58 G N -0.362 108.441 108.800 0.005 0.000 2.356 58 G HA2 0.308 4.277 3.960 0.014 0.000 0.300 58 G HA3 0.308 4.277 3.960 0.014 0.000 0.300 58 G C -0.034 174.778 174.900 -0.148 0.000 1.331 58 G CA -0.291 44.779 45.100 -0.050 0.000 0.905 58 G HN 1.424 nan 8.290 nan 0.000 0.587 59 I N -2.257 118.133 120.570 -0.300 0.000 4.018 59 I HA 0.464 4.642 4.170 0.014 0.000 0.337 59 I C 0.439 176.232 176.117 -0.539 0.000 1.327 59 I CA -0.300 60.767 61.300 -0.390 0.000 1.100 59 I CB -0.037 37.712 38.000 -0.418 0.000 1.025 59 I HN 0.331 nan 8.210 nan 0.000 0.396 60 H N 1.772 120.608 119.070 -0.390 0.000 2.567 60 H HA 0.697 5.262 4.556 0.014 0.000 0.345 60 H C -0.712 174.232 175.328 -0.640 0.000 1.169 60 H CA -0.646 55.037 56.048 -0.608 0.000 1.227 60 H CB 1.383 30.479 29.762 -1.111 0.000 1.607 60 H HN 0.306 nan 8.280 nan 0.000 0.534 61 E N 0.736 120.827 120.200 -0.182 0.000 2.433 61 E HA 0.517 4.875 4.350 0.014 0.000 0.278 61 E C -1.830 175.040 176.600 0.450 0.000 0.976 61 E CA -1.085 55.390 56.400 0.125 0.000 0.793 61 E CB 2.026 31.781 29.700 0.091 0.000 1.311 61 E HN 0.391 nan 8.360 nan 0.000 0.460 62 F N 0.471 120.644 119.950 0.371 0.000 2.588 62 F HA 0.514 5.050 4.527 0.015 0.000 0.318 62 F C -1.449 174.520 175.800 0.282 0.000 1.155 62 F CA -0.532 57.666 58.000 0.330 0.000 0.967 62 F CB 1.739 40.961 39.000 0.369 0.000 1.236 62 F HN 0.438 nan 8.300 nan 0.000 0.455 63 K N 3.714 123.832 120.400 -0.469 0.000 2.164 63 K HA 0.740 5.069 4.320 0.014 0.000 0.258 63 K C -0.748 175.489 176.600 -0.605 0.000 0.951 63 K CA -0.782 55.282 56.287 -0.371 0.000 0.844 63 K CB 2.181 34.542 32.500 -0.231 0.000 1.099 63 K HN 0.717 nan 8.250 nan 0.000 0.435 64 T N 0.442 114.816 114.554 -0.299 0.000 2.718 64 T HA 0.187 4.546 4.350 0.014 0.000 0.306 64 T C -1.916 172.721 174.700 -0.106 0.000 1.485 64 T CA -0.839 61.147 62.100 -0.190 0.000 0.997 64 T CB 1.277 70.150 68.868 0.008 0.000 1.504 64 T HN 0.427 nan 8.240 nan 0.000 0.497 65 D N 1.365 121.729 120.400 -0.061 0.000 2.163 65 D HA 0.612 5.260 4.640 0.014 0.000 0.248 65 D C -0.133 176.119 176.300 -0.081 0.000 1.035 65 D CA -0.064 53.902 54.000 -0.057 0.000 0.872 65 D CB 1.821 42.607 40.800 -0.024 0.000 1.183 65 D HN 0.595 nan 8.370 nan 0.000 0.445 66 V N -1.398 118.425 119.914 -0.152 0.000 3.078 66 V HA 0.519 4.647 4.120 0.014 0.000 0.311 66 V C -0.102 175.932 176.094 -0.100 0.000 1.138 66 V CA -1.185 60.982 62.300 -0.222 0.000 1.007 66 V CB 1.435 32.813 31.823 -0.741 0.000 1.045 66 V HN 0.394 nan 8.190 nan 0.000 0.432 67 L N 2.149 123.390 121.223 0.030 0.000 2.525 67 L HA 0.403 4.752 4.340 0.014 0.000 0.278 67 L C 1.162 178.107 176.870 0.124 0.000 1.218 67 L CA 0.755 55.652 54.840 0.094 0.000 0.878 67 L CB 0.871 43.013 42.059 0.139 0.000 1.127 67 L HN 1.029 nan 8.230 nan 0.000 0.492 68 A N 2.404 125.262 122.820 0.062 0.000 2.508 68 A HA 0.546 4.874 4.320 0.014 0.000 0.250 68 A C 0.782 178.360 177.584 -0.009 0.000 1.208 68 A CA 0.304 52.359 52.037 0.031 0.000 0.960 68 A CB 0.200 19.182 19.000 -0.030 0.000 1.099 68 A HN 1.032 nan 8.150 nan 0.000 0.542 69 G N 0.325 109.126 108.800 0.003 0.000 2.796 69 G HA2 -0.097 3.872 3.960 0.014 0.000 0.571 69 G HA3 -0.097 3.872 3.960 0.014 0.000 0.571 69 G C -3.085 171.761 174.900 -0.091 0.000 1.370 69 G CA -0.394 44.693 45.100 -0.022 0.000 0.856 69 G HN 0.334 nan 8.290 nan 0.000 0.538 70 P HA 0.470 nan 4.420 nan 0.000 0.276 70 P C -0.302 176.684 177.300 -0.524 0.000 1.230 70 P CA -0.021 62.857 63.100 -0.370 0.000 0.776 70 P CB 0.872 32.335 31.700 -0.396 0.000 0.888 71 L N 3.606 124.478 121.223 -0.584 0.000 2.356 71 L HA 0.368 4.716 4.340 0.014 0.000 0.277 71 L C 0.563 177.109 176.870 -0.541 0.000 0.996 71 L CA -0.547 53.979 54.840 -0.523 0.000 0.822 71 L CB 1.765 43.515 42.059 -0.515 0.000 1.256 71 L HN 0.449 nan 8.230 nan 0.000 0.413 72 W N 1.247 122.539 121.300 -0.014 0.000 3.077 72 W HA 0.133 4.798 4.660 0.009 0.000 0.266 72 W C 0.902 177.484 176.519 0.106 0.000 1.300 72 W CA -0.123 57.259 57.345 0.063 0.000 1.586 72 W CB 0.348 29.824 29.460 0.027 0.000 1.103 72 W HN 0.560 nan 8.180 nan 0.000 0.652 73 S N -1.513 114.296 115.700 0.182 0.000 2.587 73 S HA 0.233 4.712 4.470 0.014 0.000 0.269 73 S C 0.316 174.974 174.600 0.096 0.000 1.154 73 S CA -0.843 57.487 58.200 0.217 0.000 0.824 73 S CB 0.953 64.252 63.200 0.166 0.000 1.118 73 S HN -0.058 nan 8.310 nan 0.000 0.462 74 N N 1.345 120.220 118.700 0.292 0.000 2.223 74 N HA -0.126 4.623 4.740 0.014 0.000 0.185 74 N C 1.178 176.709 175.510 0.036 0.000 1.016 74 N CA 1.482 54.699 53.050 0.278 0.000 0.863 74 N CB -0.514 38.184 38.487 0.351 0.000 0.983 74 N HN 0.799 nan 8.380 nan 0.000 0.429 75 D N 1.090 121.515 120.400 0.041 0.000 2.117 75 D HA -0.183 4.466 4.640 0.014 0.000 0.197 75 D C 1.613 177.876 176.300 -0.061 0.000 0.987 75 D CA 0.870 54.875 54.000 0.007 0.000 0.829 75 D CB 0.242 41.059 40.800 0.030 0.000 0.961 75 D HN 0.372 nan 8.370 nan 0.000 0.460 76 E N 0.006 120.148 120.200 -0.097 0.000 2.106 76 E HA -0.141 4.217 4.350 0.014 0.000 0.192 76 E C 2.026 178.450 176.600 -0.294 0.000 0.984 76 E CA 0.947 57.261 56.400 -0.144 0.000 0.806 76 E CB -0.056 29.590 29.700 -0.089 0.000 0.750 76 E HN 0.265 nan 8.360 nan 0.000 0.458 77 A N 0.762 123.278 122.820 -0.507 0.000 1.902 77 A HA -0.226 4.102 4.320 0.014 0.000 0.217 77 A C 2.077 179.438 177.584 -0.372 0.000 1.181 77 A CA 1.513 53.118 52.037 -0.719 0.000 0.623 77 A CB -0.484 17.618 19.000 -1.498 0.000 0.818 77 A HN 0.322 nan 8.150 nan 0.000 0.443 78 Q N -0.810 118.905 119.800 -0.140 0.000 2.124 78 Q HA -0.177 4.171 4.340 0.014 0.000 0.202 78 Q C 2.203 178.190 176.000 -0.022 0.000 0.977 78 Q CA 1.722 57.550 55.803 0.042 0.000 0.850 78 Q CB -0.126 28.649 28.738 0.061 0.000 0.901 78 Q HN 0.723 nan 8.270 nan 0.000 0.429 79 K N 0.557 120.906 120.400 -0.084 0.000 2.031 79 K HA -0.080 4.249 4.320 0.014 0.000 0.205 79 K C 1.890 178.416 176.600 -0.124 0.000 1.049 79 K CA 0.808 57.050 56.287 -0.076 0.000 0.939 79 K CB 0.120 32.582 32.500 -0.064 0.000 0.717 79 K HN 0.146 nan 8.250 nan 0.000 0.438 80 L N -0.251 120.852 121.223 -0.201 0.000 2.249 80 L HA 0.076 4.424 4.340 0.014 0.000 0.207 80 L C 2.493 179.149 176.870 -0.357 0.000 1.090 80 L CA 0.649 55.351 54.840 -0.230 0.000 0.802 80 L CB -0.615 41.313 42.059 -0.217 0.000 0.947 80 L HN 0.378 nan 8.230 nan 0.000 0.453 81 G N 1.791 110.206 108.800 -0.641 0.000 2.574 81 G HA2 -0.258 3.710 3.960 0.014 0.000 0.220 81 G HA3 -0.258 3.710 3.960 0.014 0.000 0.220 81 G C -0.720 173.752 174.900 -0.713 0.000 1.173 81 G CA 1.098 45.425 45.100 -1.288 0.000 0.772 81 G HN 0.310 nan 8.290 nan 0.000 0.585 82 P HA -0.043 nan 4.420 nan 0.000 0.217 82 P C 1.970 179.253 177.300 -0.029 0.000 1.150 82 P CA 1.281 64.384 63.100 0.006 0.000 0.832 82 P CB -0.025 31.718 31.700 0.072 0.000 0.787 83 Q N -0.852 118.901 119.800 -0.078 0.000 2.083 83 Q HA -0.074 4.274 4.340 0.014 0.000 0.198 83 Q C 2.192 178.170 176.000 -0.036 0.000 0.969 83 Q CA 1.140 56.913 55.803 -0.051 0.000 0.838 83 Q CB -0.588 28.111 28.738 -0.064 0.000 0.900 83 Q HN 0.285 nan 8.270 nan 0.000 0.436 84 I N 0.942 121.467 120.570 -0.076 0.000 2.226 84 I HA -0.269 3.909 4.170 0.014 0.000 0.245 84 I C 2.458 178.651 176.117 0.126 0.000 1.100 84 I CA 0.943 62.242 61.300 -0.001 0.000 1.374 84 I CB -0.391 37.572 38.000 -0.063 0.000 1.057 84 I HN 0.157 nan 8.210 nan 0.000 0.413 85 A N 0.781 123.631 122.820 0.051 0.000 1.902 85 A HA -0.191 4.137 4.320 0.014 0.000 0.217 85 A C 2.540 180.222 177.584 0.163 0.000 1.181 85 A CA 1.884 53.995 52.037 0.123 0.000 0.623 85 A CB -0.866 18.197 19.000 0.106 0.000 0.818 85 A HN 0.434 nan 8.150 nan 0.000 0.443 86 A N 0.311 123.195 122.820 0.106 0.000 1.972 86 A HA -0.090 4.238 4.320 0.014 0.000 0.219 86 A C 2.397 180.051 177.584 0.117 0.000 1.169 86 A CA 2.171 54.271 52.037 0.105 0.000 0.635 86 A CB -0.928 18.106 19.000 0.056 0.000 0.810 86 A HN 1.100 nan 8.150 nan 0.000 0.446 87 S N -2.163 113.588 115.700 0.085 0.000 2.547 87 S HA -0.065 4.413 4.470 0.014 0.000 0.235 87 S C 1.180 175.746 174.600 -0.057 0.000 0.980 87 S CA 0.924 59.120 58.200 -0.005 0.000 0.941 87 S CB -0.601 62.542 63.200 -0.095 0.000 0.763 87 S HN 0.591 nan 8.310 nan 0.000 0.532 88 Y N 1.195 121.555 120.300 0.101 0.000 2.481 88 Y HA 0.431 4.988 4.550 0.012 0.000 0.247 88 Y C 1.617 177.650 175.900 0.222 0.000 1.151 88 Y CA -0.269 57.926 58.100 0.159 0.000 1.238 88 Y CB 0.386 38.903 38.460 0.096 0.000 1.179 88 Y HN 0.361 nan 8.280 nan 0.000 0.524 89 G N 0.814 109.796 108.800 0.303 0.000 2.246 89 G HA2 -0.033 3.935 3.960 0.014 0.000 0.273 89 G HA3 -0.033 3.935 3.960 0.014 0.000 0.273 89 G C 0.052 175.116 174.900 0.274 0.000 1.055 89 G CA 0.287 45.563 45.100 0.293 0.000 0.851 89 G HN 0.679 nan 8.290 nan 0.000 0.500 90 A N -1.170 121.753 122.820 0.171 0.000 2.535 90 A HA 0.928 5.257 4.320 0.014 0.000 0.296 90 A C -0.420 177.201 177.584 0.062 0.000 1.248 90 A CA -0.487 51.583 52.037 0.054 0.000 0.686 90 A CB 1.073 19.903 19.000 -0.284 0.000 1.315 90 A HN 0.397 nan 8.150 nan 0.000 0.460 91 E N -0.457 119.764 120.200 0.034 0.000 2.227 91 E HA 0.481 4.839 4.350 0.014 0.000 0.268 91 E C -1.694 174.975 176.600 0.116 0.000 0.907 91 E CA -0.594 55.854 56.400 0.080 0.000 0.786 91 E CB 2.288 32.026 29.700 0.064 0.000 1.191 91 E HN 0.433 nan 8.360 nan 0.000 0.411 92 F N 2.300 122.234 119.950 -0.027 0.000 2.420 92 F HA 0.109 4.637 4.527 0.002 0.000 0.352 92 F C 1.333 177.121 175.800 -0.020 0.000 1.108 92 F CA -0.471 57.511 58.000 -0.030 0.000 1.162 92 F CB 0.967 39.955 39.000 -0.021 0.000 1.118 92 F HN 0.447 nan 8.300 nan 0.000 0.510 93 T N 1.427 115.735 114.554 -0.410 0.000 3.081 93 T HA 0.297 4.656 4.350 0.014 0.000 0.255 93 T C 1.453 175.723 174.700 -0.716 0.000 1.113 93 T CA 0.654 62.493 62.100 -0.434 0.000 1.082 93 T CB -0.263 68.457 68.868 -0.246 0.000 0.939 93 T HN 1.336 nan 8.240 nan 0.000 0.506 94 G N 0.562 108.370 108.800 -1.655 0.000 2.259 94 G HA2 -0.185 3.783 3.960 0.014 0.000 0.217 94 G HA3 -0.185 3.783 3.960 0.014 0.000 0.217 94 G C -0.009 174.632 174.900 -0.430 0.000 1.001 94 G CA -0.268 44.120 45.100 -1.187 0.000 0.627 94 G HN 0.605 nan 8.290 nan 0.000 0.501 95 Q N 0.511 120.148 119.800 -0.272 0.000 2.288 95 Q HA 0.558 4.906 4.340 0.014 0.000 0.254 95 Q C 0.283 176.489 176.000 0.344 0.000 0.932 95 Q CA 0.082 55.913 55.803 0.047 0.000 0.902 95 Q CB 1.354 30.067 28.738 -0.041 0.000 1.203 95 Q HN 0.864 nan 8.270 nan 0.000 0.415 96 W N 1.459 122.807 121.300 0.080 0.000 2.989 96 W HA 0.655 5.324 4.660 0.015 0.000 0.344 96 W C -1.471 175.064 176.519 0.027 0.000 1.233 96 W CA -0.936 56.465 57.345 0.093 0.000 1.187 96 W CB 0.972 30.528 29.460 0.159 0.000 1.443 96 W HN 0.700 nan 8.180 nan 0.000 0.573 97 R N 0.370 120.792 120.500 -0.130 0.000 2.664 97 R HA 0.453 4.801 4.340 0.014 0.000 0.260 97 R C -1.445 174.784 176.300 -0.118 0.000 1.062 97 R CA -0.676 55.155 56.100 -0.448 0.000 0.902 97 R CB 1.395 31.515 30.300 -0.301 0.000 1.258 97 R HN 0.306 nan 8.270 nan 0.000 0.465 98 T N 2.823 117.273 114.554 -0.172 0.000 2.884 98 T HA 0.261 4.619 4.350 0.014 0.000 0.298 98 T C 1.313 175.981 174.700 -0.053 0.000 0.998 98 T CA -0.364 61.717 62.100 -0.032 0.000 1.124 98 T CB 0.529 69.373 68.868 -0.040 0.000 0.931 98 T HN 0.617 nan 8.240 nan 0.000 0.531 99 I N 0.570 121.124 120.570 -0.028 0.000 3.939 99 I HA 0.423 4.601 4.170 0.014 0.000 0.313 99 I C -0.202 175.902 176.117 -0.020 0.000 1.274 99 I CA -0.070 61.215 61.300 -0.025 0.000 1.301 99 I CB 0.608 38.602 38.000 -0.010 0.000 1.105 99 I HN 0.200 nan 8.210 nan 0.000 0.427 100 V N 3.026 122.926 119.914 -0.023 0.000 2.532 100 V HA 0.312 4.441 4.120 0.014 0.000 0.294 100 V C -0.512 175.569 176.094 -0.021 0.000 1.036 100 V CA -0.665 61.627 62.300 -0.013 0.000 0.876 100 V CB 1.481 33.303 31.823 -0.003 0.000 1.012 100 V HN 0.125 nan 8.190 nan 0.000 0.432 101 E N 2.869 123.066 120.200 -0.005 0.000 2.652 101 E HA 0.133 4.491 4.350 0.014 0.000 0.255 101 E C 1.428 178.051 176.600 0.040 0.000 0.952 101 E CA 1.369 57.776 56.400 0.012 0.000 0.947 101 E CB 0.527 30.251 29.700 0.040 0.000 0.912 101 E HN 1.176 nan 8.360 nan 0.000 0.489 102 G N 1.994 110.817 108.800 0.038 0.000 2.196 102 G HA2 -0.314 3.655 3.960 0.014 0.000 0.268 102 G HA3 -0.314 3.655 3.960 0.014 0.000 0.268 102 G C 0.785 175.752 174.900 0.111 0.000 0.975 102 G CA 0.527 45.741 45.100 0.190 0.000 0.648 102 G HN 0.413 nan 8.290 nan 0.000 0.538 103 V N -1.765 118.135 119.914 -0.024 0.000 3.159 103 V HA 0.669 4.797 4.120 0.014 0.000 0.234 103 V C 0.292 176.353 176.094 -0.055 0.000 1.313 103 V CA 1.703 64.002 62.300 -0.002 0.000 1.271 103 V CB 0.821 32.658 31.823 0.023 0.000 1.053 103 V HN 0.463 nan 8.190 nan 0.000 0.476 104 M N -0.391 119.158 119.600 -0.086 0.000 2.414 104 M HA 0.664 5.153 4.480 0.014 0.000 0.287 104 M C -1.420 174.843 176.300 -0.062 0.000 1.181 104 M CA 0.018 55.277 55.300 -0.069 0.000 0.933 104 M CB 2.307 34.897 32.600 -0.017 0.000 1.732 104 M HN 0.043 nan 8.290 nan 0.000 0.486 105 S N 1.389 117.066 115.700 -0.037 0.000 2.709 105 S HA 0.988 5.466 4.470 0.014 0.000 0.302 105 S C -1.313 173.325 174.600 0.064 0.000 1.127 105 S CA -0.548 57.680 58.200 0.046 0.000 0.905 105 S CB 2.045 65.323 63.200 0.129 0.000 1.151 105 S HN 1.124 nan 8.310 nan 0.000 0.510 106 V N -0.590 119.394 119.914 0.118 0.000 3.078 106 V HA 0.850 4.979 4.120 0.014 0.000 0.311 106 V C -0.958 175.235 176.094 0.165 0.000 1.138 106 V CA -1.107 61.245 62.300 0.087 0.000 1.007 106 V CB 1.290 33.138 31.823 0.042 0.000 1.045 106 V HN 0.966 nan 8.190 nan 0.000 0.432 107 I N -0.443 120.193 120.570 0.109 0.000 2.740 107 I HA 0.661 4.839 4.170 0.014 0.000 0.303 107 I C -0.444 175.761 176.117 0.146 0.000 1.044 107 I CA -0.831 60.605 61.300 0.227 0.000 1.064 107 I CB 2.087 40.167 38.000 0.134 0.000 1.249 107 I HN 0.899 nan 8.210 nan 0.000 0.433 108 Q N 4.991 124.917 119.800 0.209 0.000 2.267 108 Q HA 0.610 4.958 4.340 0.014 0.000 0.255 108 Q C -1.007 175.028 176.000 0.058 0.000 0.923 108 Q CA -0.657 55.178 55.803 0.052 0.000 0.925 108 Q CB 1.455 30.190 28.738 -0.005 0.000 1.195 108 Q HN 0.754 nan 8.270 nan 0.000 0.417 109 I N -0.210 120.315 120.570 -0.075 0.000 2.957 109 I HA 0.636 4.814 4.170 0.014 0.000 0.310 109 I C -1.223 174.788 176.117 -0.177 0.000 1.063 109 I CA -1.156 60.071 61.300 -0.121 0.000 1.033 109 I CB 2.145 39.972 38.000 -0.289 0.000 1.230 109 I HN 0.448 nan 8.210 nan 0.000 0.447 110 K N 3.478 123.795 120.400 -0.140 0.000 2.413 110 K HA 0.435 4.764 4.320 0.014 0.000 0.257 110 K C -1.974 174.629 176.600 0.004 0.000 0.946 110 K CA -0.542 55.715 56.287 -0.050 0.000 0.823 110 K CB 1.316 33.812 32.500 -0.007 0.000 1.109 110 K HN 0.679 nan 8.250 nan 0.000 0.427 111 Y N 1.452 121.875 120.300 0.205 0.000 2.310 111 Y HA 0.239 4.799 4.550 0.017 0.000 0.326 111 Y C 0.399 176.489 175.900 0.317 0.000 1.151 111 Y CA -0.188 58.081 58.100 0.280 0.000 1.195 111 Y CB 2.077 40.752 38.460 0.358 0.000 1.210 111 Y HN 0.410 nan 8.280 nan 0.000 0.483 112 T N 5.375 120.195 114.554 0.443 0.000 2.824 112 T HA 0.623 4.981 4.350 0.014 0.000 0.282 112 T C -1.103 173.807 174.700 0.351 0.000 0.993 112 T CA -0.601 61.656 62.100 0.262 0.000 0.967 112 T CB 0.497 69.446 68.868 0.134 0.000 0.960 112 T HN 0.500 nan 8.240 nan 0.000 0.441 113 F N 0.000 120.053 119.950 0.172 0.000 2.286 113 F HA 0.000 4.535 4.527 0.013 0.000 0.279 113 F CA 0.000 58.090 58.000 0.150 0.000 1.383 113 F CB 0.000 39.066 39.000 0.109 0.000 1.145 113 F HN 0.000 nan 8.300 nan 0.000 0.574